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 1gyp_1_B DATA FIRST_RESID 1 DATA SEQUENCE APIKVGINGF GRIGRMVFQA ICDQGLIGTE IDVVAVVDMS TNAEYFAYQM DATA SEQUENCE KHDTVHGRPK YTVEAVKSSP SVETADVLVV NGHRIKCVKA QRNPADLPWG DATA SEQUENCE KLGVDYVIES TGLFTDKLKA EGHIKGGAKK VVISAPASGG AKTIVMGVNQ DATA SEQUENCE HEYSPASHHV VSNASCTTNC LAPIVHVLTK ENFGIETGLM TTIHSYTATQ DATA SEQUENCE KTVDGVSLKD WRGGRAAAVN IIPSTTGAAK AVGMVIPSTK GKLTGMSFRV DATA SEQUENCE PTPDVSVVDL TFRATRDTSI QEIDKAIKKA AQTYMKGILG FTDEELVSAD DATA SEQUENCE FINDNRSSVY DSKATLQNNL PGEKRFFKVV SWYDNEWAYS HRVVDLVRYM DATA SEQUENCE AAKDAASS 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 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 P HA 0.353 nan 4.420 nan 0.000 0.266 2 P C -0.210 177.087 177.300 -0.006 0.000 1.195 2 P CA 0.155 63.248 63.100 -0.011 0.000 0.768 2 P CB 0.448 32.156 31.700 0.013 0.000 0.838 3 I N 3.147 123.692 120.570 -0.042 0.000 2.371 3 I HA 0.112 4.282 4.170 -0.000 0.000 0.290 3 I C 0.720 176.846 176.117 0.015 0.000 1.028 3 I CA -0.521 60.756 61.300 -0.039 0.000 1.345 3 I CB 0.617 38.494 38.000 -0.205 0.000 1.407 3 I HN 0.059 nan 8.210 nan 0.000 0.501 4 K N 7.066 127.525 120.400 0.098 0.000 2.262 4 K HA 0.436 4.756 4.320 -0.000 0.000 0.282 4 K C -0.574 176.073 176.600 0.079 0.000 1.066 4 K CA -0.400 55.935 56.287 0.079 0.000 0.901 4 K CB 1.548 34.096 32.500 0.080 0.000 1.089 4 K HN 0.488 nan 8.250 nan 0.000 0.476 5 V N -1.055 118.872 119.914 0.022 0.000 2.864 5 V HA 0.939 5.059 4.120 -0.000 0.000 0.314 5 V C 0.045 176.104 176.094 -0.059 0.000 1.073 5 V CA -0.900 61.382 62.300 -0.031 0.000 0.956 5 V CB 2.031 33.821 31.823 -0.055 0.000 1.023 5 V HN 0.686 nan 8.190 nan 0.000 0.435 6 G N 3.591 112.271 108.800 -0.200 0.000 2.542 6 G HA2 0.709 4.668 3.960 -0.000 0.000 0.311 6 G HA3 0.709 4.668 3.960 -0.000 0.000 0.311 6 G C -1.065 173.730 174.900 -0.175 0.000 1.298 6 G CA -0.781 44.200 45.100 -0.199 0.000 0.973 6 G HN 0.737 nan 8.290 nan 0.000 0.487 7 I N 1.685 122.268 120.570 0.022 0.000 2.362 7 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 7 I C -0.318 175.924 176.117 0.209 0.000 0.994 7 I CA -0.747 60.608 61.300 0.092 0.000 1.158 7 I CB 1.596 39.706 38.000 0.182 0.000 1.315 7 I HN 0.488 nan 8.210 nan 0.000 0.451 8 N N 4.635 123.477 118.700 0.237 0.000 2.425 8 N HA 0.444 5.184 4.740 -0.000 0.000 0.268 8 N C 0.110 175.824 175.510 0.340 0.000 0.991 8 N CA -0.021 53.249 53.050 0.367 0.000 0.931 8 N CB 1.286 40.050 38.487 0.461 0.000 1.130 8 N HN 0.950 nan 8.380 nan 0.000 0.493 9 G N 3.306 112.317 108.800 0.351 0.000 2.929 9 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.335 9 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.335 9 G C -0.831 174.301 174.900 0.386 0.000 1.054 9 G CA -0.695 44.593 45.100 0.313 0.000 1.067 9 G HN 0.568 nan 8.290 nan 0.000 0.472 10 F N 3.745 123.822 119.950 0.212 0.000 2.509 10 F HA 0.568 5.095 4.527 -0.000 0.000 0.344 10 F C 1.034 176.911 175.800 0.128 0.000 1.197 10 F CA -0.348 57.774 58.000 0.204 0.000 1.294 10 F CB 0.069 39.272 39.000 0.339 0.000 1.643 10 F HN 0.551 nan 8.300 nan 0.000 0.596 11 G N 2.580 111.419 108.800 0.065 0.000 3.134 11 G HA2 0.170 4.130 3.960 -0.000 0.000 0.158 11 G HA3 0.170 4.130 3.960 -0.000 0.000 0.158 11 G C 1.092 175.953 174.900 -0.064 0.000 1.334 11 G CA -0.300 44.794 45.100 -0.009 0.000 1.001 11 G HN 0.159 nan 8.290 nan 0.000 0.600 12 R N -0.490 120.012 120.500 0.003 0.000 2.070 12 R HA 0.026 4.366 4.340 -0.000 0.000 0.232 12 R C 2.470 178.791 176.300 0.035 0.000 1.138 12 R CA 0.775 56.888 56.100 0.021 0.000 0.936 12 R CB -1.059 29.280 30.300 0.065 0.000 0.839 12 R HN 0.368 nan 8.270 nan 0.000 0.429 13 I N 0.256 120.870 120.570 0.074 0.000 2.252 13 I HA -0.109 4.061 4.170 -0.000 0.000 0.245 13 I C 2.394 178.583 176.117 0.120 0.000 1.102 13 I CA 1.488 62.858 61.300 0.117 0.000 1.385 13 I CB -1.801 36.294 38.000 0.158 0.000 1.064 13 I HN 0.230 nan 8.210 nan 0.000 0.414 14 G N 0.920 109.800 108.800 0.134 0.000 2.446 14 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 14 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 14 G C 1.876 176.873 174.900 0.161 0.000 1.168 14 G CA 0.400 45.649 45.100 0.247 0.000 0.771 14 G HN 0.335 nan 8.290 nan 0.000 0.551 15 R N -0.855 119.495 120.500 -0.250 0.000 2.189 15 R HA 0.148 4.488 4.340 -0.000 0.000 0.218 15 R C 2.423 178.740 176.300 0.028 0.000 1.074 15 R CA 0.634 56.502 56.100 -0.386 0.000 0.991 15 R CB -0.148 29.804 30.300 -0.580 0.000 0.883 15 R HN 0.276 nan 8.270 nan 0.000 0.457 16 M N -0.155 119.464 119.600 0.031 0.000 2.334 16 M HA -0.031 4.449 4.480 -0.000 0.000 0.266 16 M C 2.205 178.480 176.300 -0.041 0.000 1.082 16 M CA 0.984 56.296 55.300 0.021 0.000 1.141 16 M CB -0.325 32.286 32.600 0.018 0.000 1.380 16 M HN -0.075 nan 8.290 nan 0.000 0.440 17 V N 0.048 119.975 119.914 0.023 0.000 2.295 17 V HA -0.275 3.844 4.120 -0.000 0.000 0.246 17 V C 2.229 178.312 176.094 -0.019 0.000 1.049 17 V CA 1.743 64.022 62.300 -0.034 0.000 1.024 17 V CB -0.876 30.971 31.823 0.041 0.000 0.648 17 V HN 0.289 nan 8.190 nan 0.000 0.447 18 F N 0.629 120.616 119.950 0.062 0.000 2.091 18 F HA -0.293 4.234 4.527 -0.000 0.000 0.299 18 F C 2.615 178.403 175.800 -0.020 0.000 1.103 18 F CA 2.474 60.520 58.000 0.077 0.000 1.228 18 F CB -0.226 38.974 39.000 0.333 0.000 0.984 18 F HN 0.127 nan 8.300 nan 0.000 0.477 19 Q N -0.214 119.720 119.800 0.223 0.000 2.172 19 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 19 Q C 2.228 178.158 176.000 -0.117 0.000 0.964 19 Q CA 1.066 57.011 55.803 0.237 0.000 0.855 19 Q CB -0.247 28.702 28.738 0.352 0.000 0.918 19 Q HN 0.508 nan 8.270 nan 0.000 0.444 20 A N 0.583 123.174 122.820 -0.381 0.000 1.969 20 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 20 A C 1.902 179.174 177.584 -0.520 0.000 1.169 20 A CA 0.884 52.486 52.037 -0.724 0.000 0.635 20 A CB -0.454 17.871 19.000 -1.125 0.000 0.810 20 A HN 0.435 nan 8.150 nan 0.000 0.445 21 I N -0.603 119.698 120.570 -0.448 0.000 2.202 21 I HA -0.302 3.867 4.170 -0.000 0.000 0.242 21 I C 2.311 178.183 176.117 -0.409 0.000 1.091 21 I CA 1.198 62.237 61.300 -0.435 0.000 1.368 21 I CB -0.399 37.289 38.000 -0.519 0.000 1.058 21 I HN 0.367 nan 8.210 nan 0.000 0.410 22 C N 0.272 119.305 119.300 -0.446 0.000 2.446 22 C HA -0.104 4.355 4.460 -0.000 0.000 0.279 22 C C 2.327 177.270 174.990 -0.080 0.000 1.366 22 C CA 0.355 59.208 59.018 -0.276 0.000 1.763 22 C CB -1.046 26.556 27.740 -0.231 0.000 1.929 22 C HN 0.499 nan 8.230 nan 0.000 0.509 23 D N 0.689 121.056 120.400 -0.055 0.000 2.123 23 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 23 D C 2.119 178.411 176.300 -0.013 0.000 0.976 23 D CA 1.080 55.093 54.000 0.022 0.000 0.831 23 D CB -0.405 40.432 40.800 0.062 0.000 0.974 23 D HN 0.546 nan 8.370 nan 0.000 0.469 24 Q N -0.641 119.104 119.800 -0.091 0.000 2.515 24 Q HA 0.164 4.504 4.340 -0.000 0.000 0.214 24 Q C 1.128 177.082 176.000 -0.077 0.000 0.971 24 Q CA 0.580 56.336 55.803 -0.078 0.000 0.952 24 Q CB 0.363 29.021 28.738 -0.133 0.000 0.999 24 Q HN 0.362 nan 8.270 nan 0.000 0.524 25 G N 0.013 108.766 108.800 -0.079 0.000 2.253 25 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.251 25 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.251 25 G C 0.635 175.470 174.900 -0.107 0.000 0.998 25 G CA 0.190 45.247 45.100 -0.071 0.000 0.621 25 G HN 0.288 nan 8.290 nan 0.000 0.524 26 L N 0.502 121.635 121.223 -0.150 0.000 2.265 26 L HA 0.334 4.673 4.340 -0.000 0.000 0.215 26 L C 1.663 178.395 176.870 -0.231 0.000 1.117 26 L CA 0.626 55.358 54.840 -0.180 0.000 0.782 26 L CB -0.737 41.200 42.059 -0.204 0.000 0.914 26 L HN 0.541 nan 8.230 nan 0.000 0.441 27 I N 0.214 120.606 120.570 -0.295 0.000 2.618 27 I HA 0.358 4.527 4.170 -0.000 0.000 0.284 27 I C 1.458 177.375 176.117 -0.333 0.000 1.146 27 I CA 0.737 61.783 61.300 -0.422 0.000 1.425 27 I CB 0.491 38.193 38.000 -0.497 0.000 1.383 27 I HN 0.407 nan 8.210 nan 0.000 0.562 28 G N 3.634 112.172 108.800 -0.437 0.000 2.245 28 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.264 28 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.264 28 G C 0.803 175.703 174.900 0.000 0.000 0.985 28 G CA 1.252 46.307 45.100 -0.075 0.000 0.625 28 G HN 1.058 nan 8.290 nan 0.000 0.536 29 T N -4.694 109.822 114.554 -0.063 0.000 3.125 29 T HA 0.383 4.733 4.350 -0.000 0.000 0.252 29 T C 1.524 176.192 174.700 -0.054 0.000 0.981 29 T CA 1.218 63.294 62.100 -0.039 0.000 1.069 29 T CB 0.422 69.266 68.868 -0.040 0.000 1.091 29 T HN 0.064 nan 8.240 nan 0.000 0.460 30 E N 0.286 120.434 120.200 -0.087 0.000 2.340 30 E HA 0.389 4.739 4.350 -0.000 0.000 0.198 30 E C 0.081 176.613 176.600 -0.113 0.000 0.961 30 E CA 0.194 56.538 56.400 -0.093 0.000 0.905 30 E CB 0.700 30.339 29.700 -0.101 0.000 0.884 30 E HN 0.569 nan 8.360 nan 0.000 0.491 31 I N 1.641 122.125 120.570 -0.144 0.000 2.533 31 I HA 0.175 4.345 4.170 -0.000 0.000 0.290 31 I C -0.983 175.044 176.117 -0.151 0.000 1.056 31 I CA -0.915 60.291 61.300 -0.156 0.000 1.057 31 I CB 2.083 39.957 38.000 -0.209 0.000 1.240 31 I HN -0.176 nan 8.210 nan 0.000 0.423 32 D N 6.074 126.441 120.400 -0.055 0.000 2.308 32 D HA 0.362 5.001 4.640 -0.000 0.000 0.242 32 D C -1.106 175.236 176.300 0.070 0.000 1.059 32 D CA -0.324 53.713 54.000 0.062 0.000 0.830 32 D CB 2.121 43.031 40.800 0.183 0.000 1.161 32 D HN 0.093 nan 8.370 nan 0.000 0.494 33 V N 5.248 125.233 119.914 0.119 0.000 2.334 33 V HA 0.112 4.232 4.120 -0.000 0.000 0.267 33 V C 1.393 177.609 176.094 0.204 0.000 1.040 33 V CA -0.508 61.862 62.300 0.117 0.000 0.866 33 V CB 1.157 33.048 31.823 0.113 0.000 1.019 33 V HN 0.577 nan 8.190 nan 0.000 0.468 34 V N 4.063 124.053 119.914 0.126 0.000 2.446 34 V HA 0.229 4.349 4.120 -0.000 0.000 0.244 34 V C 0.976 177.118 176.094 0.081 0.000 1.039 34 V CA 1.712 64.073 62.300 0.101 0.000 1.045 34 V CB 0.170 32.057 31.823 0.107 0.000 0.681 34 V HN 0.901 nan 8.190 nan 0.000 0.459 35 A N -0.482 122.403 122.820 0.107 0.000 2.572 35 A HA 0.728 5.048 4.320 -0.000 0.000 0.295 35 A C -1.109 176.491 177.584 0.027 0.000 1.072 35 A CA -0.228 51.852 52.037 0.072 0.000 0.691 35 A CB 2.063 21.173 19.000 0.182 0.000 1.291 35 A HN 0.504 nan 8.150 nan 0.000 0.404 36 V N -1.070 118.764 119.914 -0.133 0.000 2.769 36 V HA 0.926 5.046 4.120 -0.000 0.000 0.312 36 V C -0.741 175.310 176.094 -0.070 0.000 1.061 36 V CA -0.787 61.372 62.300 -0.235 0.000 0.931 36 V CB 1.318 32.659 31.823 -0.803 0.000 1.010 36 V HN 0.886 nan 8.190 nan 0.000 0.433 37 V N 3.270 123.266 119.914 0.138 0.000 2.638 37 V HA 0.738 4.858 4.120 -0.000 0.000 0.306 37 V C -0.599 175.710 176.094 0.358 0.000 1.052 37 V CA -0.096 62.345 62.300 0.236 0.000 0.885 37 V CB 1.447 33.434 31.823 0.273 0.000 0.999 37 V HN 1.176 nan 8.190 nan 0.000 0.424 38 D N 2.573 123.205 120.400 0.387 0.000 2.713 38 D HA 0.241 4.880 4.640 -0.000 0.000 0.306 38 D C 0.606 177.083 176.300 0.295 0.000 1.299 38 D CA -0.587 53.633 54.000 0.366 0.000 0.823 38 D CB 1.926 42.988 40.800 0.437 0.000 1.353 38 D HN 0.282 nan 8.370 nan 0.000 0.447 39 M N 0.077 119.803 119.600 0.211 0.000 2.331 39 M HA -0.080 4.400 4.480 -0.000 0.000 0.260 39 M C 1.103 177.494 176.300 0.153 0.000 1.072 39 M CA 1.391 56.781 55.300 0.150 0.000 1.065 39 M CB -1.377 31.283 32.600 0.100 0.000 1.392 39 M HN 0.149 nan 8.290 nan 0.000 0.427 40 S N -0.679 115.161 115.700 0.234 0.000 2.638 40 S HA 0.487 4.957 4.470 -0.000 0.000 0.302 40 S C 0.597 175.427 174.600 0.383 0.000 1.096 40 S CA -0.504 57.851 58.200 0.258 0.000 0.953 40 S CB 1.583 64.921 63.200 0.230 0.000 1.107 40 S HN 0.412 nan 8.310 nan 0.000 0.503 41 T N -0.162 114.551 114.554 0.266 0.000 3.266 41 T HA 0.333 4.682 4.350 -0.000 0.000 0.278 41 T C -0.090 174.731 174.700 0.201 0.000 1.010 41 T CA -0.425 61.788 62.100 0.189 0.000 0.909 41 T CB -0.959 67.953 68.868 0.074 0.000 1.122 41 T HN 0.518 nan 8.240 nan 0.000 0.536 42 N N 0.789 119.716 118.700 0.378 0.000 2.558 42 N HA 0.490 5.230 4.740 -0.000 0.000 0.233 42 N C 1.534 177.347 175.510 0.504 0.000 1.038 42 N CA -0.202 53.052 53.050 0.339 0.000 0.934 42 N CB 0.590 39.246 38.487 0.283 0.000 1.175 42 N HN 0.337 nan 8.380 nan 0.000 0.512 43 A N 3.350 126.326 122.820 0.260 0.000 1.948 43 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 43 A C 1.826 179.586 177.584 0.293 0.000 1.177 43 A CA 1.451 53.606 52.037 0.197 0.000 0.636 43 A CB -0.282 18.754 19.000 0.061 0.000 0.815 43 A HN 0.805 nan 8.150 nan 0.000 0.449 44 E N -1.999 118.360 120.200 0.266 0.000 2.106 44 E HA -0.189 4.160 4.350 -0.000 0.000 0.192 44 E C 1.847 178.650 176.600 0.339 0.000 0.984 44 E CA 1.370 57.922 56.400 0.254 0.000 0.806 44 E CB -0.266 29.551 29.700 0.195 0.000 0.750 44 E HN 0.786 nan 8.360 nan 0.000 0.458 45 Y N -0.102 120.335 120.300 0.230 0.000 2.314 45 Y HA -0.149 4.401 4.550 -0.000 0.000 0.293 45 Y C 1.583 177.609 175.900 0.211 0.000 1.129 45 Y CA 1.047 59.257 58.100 0.183 0.000 1.201 45 Y CB -0.155 38.349 38.460 0.074 0.000 0.999 45 Y HN -0.036 nan 8.280 nan 0.000 0.541 46 F N -0.358 119.685 119.950 0.154 0.000 2.146 46 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 46 F C 2.580 178.414 175.800 0.056 0.000 1.096 46 F CA 1.425 59.482 58.000 0.096 0.000 1.275 46 F CB -0.990 38.105 39.000 0.159 0.000 1.008 46 F HN 0.096 nan 8.300 nan 0.000 0.480 47 A N -0.983 122.008 122.820 0.286 0.000 1.930 47 A HA -0.255 4.064 4.320 -0.000 0.000 0.217 47 A C 2.048 179.703 177.584 0.119 0.000 1.175 47 A CA 1.490 53.638 52.037 0.186 0.000 0.627 47 A CB -1.456 17.651 19.000 0.179 0.000 0.815 47 A HN 0.517 nan 8.150 nan 0.000 0.443 48 Y N 0.735 121.059 120.300 0.040 0.000 2.224 48 Y HA -0.233 4.317 4.550 -0.000 0.000 0.289 48 Y C 2.412 178.280 175.900 -0.054 0.000 1.146 48 Y CA 2.275 60.400 58.100 0.041 0.000 1.182 48 Y CB -0.295 38.198 38.460 0.054 0.000 0.983 48 Y HN 0.434 nan 8.280 nan 0.000 0.524 49 Q N -0.608 119.040 119.800 -0.253 0.000 2.224 49 Q HA -0.154 4.186 4.340 -0.000 0.000 0.203 49 Q C 2.156 178.017 176.000 -0.232 0.000 0.970 49 Q CA 1.669 57.269 55.803 -0.340 0.000 0.865 49 Q CB -0.100 28.407 28.738 -0.385 0.000 0.922 49 Q HN 0.587 nan 8.270 nan 0.000 0.445 50 M N 0.054 119.584 119.600 -0.117 0.000 2.216 50 M HA -0.080 4.400 4.480 -0.000 0.000 0.264 50 M C 1.920 178.153 176.300 -0.110 0.000 1.080 50 M CA 1.249 56.539 55.300 -0.018 0.000 1.153 50 M CB 0.048 32.745 32.600 0.162 0.000 1.356 50 M HN -0.047 nan 8.290 nan 0.000 0.432 51 K N -0.482 119.782 120.400 -0.227 0.000 2.148 51 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 51 K C -0.193 176.011 176.600 -0.659 0.000 1.050 51 K CA 0.937 56.950 56.287 -0.457 0.000 0.942 51 K CB -0.094 32.045 32.500 -0.602 0.000 0.724 51 K HN 0.446 nan 8.250 nan 0.000 0.446 52 H N 0.027 118.944 119.070 -0.254 0.000 2.860 52 H HA 0.236 4.791 4.556 -0.000 0.000 0.312 52 H C -1.534 173.652 175.328 -0.236 0.000 0.995 52 H CA -0.788 55.108 56.048 -0.254 0.000 1.311 52 H CB 1.361 30.904 29.762 -0.365 0.000 1.478 52 H HN -0.039 nan 8.280 nan 0.000 0.508 53 D N 1.354 121.732 120.400 -0.038 0.000 2.362 53 D HA 0.194 4.834 4.640 -0.000 0.000 0.247 53 D C 0.793 177.087 176.300 -0.010 0.000 1.050 53 D CA -0.448 53.542 54.000 -0.016 0.000 0.839 53 D CB 1.765 42.590 40.800 0.042 0.000 1.283 53 D HN 0.394 nan 8.370 nan 0.000 0.477 54 T N 1.582 116.129 114.554 -0.012 0.000 2.746 54 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 54 T C 1.585 176.235 174.700 -0.083 0.000 1.039 54 T CA 1.012 63.094 62.100 -0.031 0.000 1.142 54 T CB 0.101 68.962 68.868 -0.011 0.000 0.866 54 T HN 0.273 nan 8.240 nan 0.000 0.444 55 V N -0.019 119.819 119.914 -0.127 0.000 2.581 55 V HA 0.036 4.156 4.120 -0.000 0.000 0.240 55 V C 1.790 177.596 176.094 -0.481 0.000 1.054 55 V CA 0.908 63.012 62.300 -0.326 0.000 1.076 55 V CB -0.316 31.253 31.823 -0.423 0.000 0.748 55 V HN 0.499 nan 8.190 nan 0.000 0.474 56 H N 0.292 119.305 119.070 -0.094 0.000 2.529 56 H HA 0.404 4.960 4.556 -0.000 0.000 0.277 56 H C 1.360 176.614 175.328 -0.123 0.000 1.004 56 H CA 0.781 56.735 56.048 -0.157 0.000 1.167 56 H CB 0.167 29.881 29.762 -0.080 0.000 1.445 56 H HN 0.484 nan 8.280 nan 0.000 0.554 57 G N 1.807 110.582 108.800 -0.042 0.000 2.692 57 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.248 57 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.248 57 G C -0.264 174.612 174.900 -0.040 0.000 1.340 57 G CA -0.577 44.496 45.100 -0.044 0.000 0.896 57 G HN 0.352 nan 8.290 nan 0.000 0.570 58 R N 1.841 122.302 120.500 -0.064 0.000 2.489 58 R HA 0.444 4.784 4.340 -0.000 0.000 0.287 58 R C -1.292 174.921 176.300 -0.144 0.000 1.053 58 R CA -0.455 55.572 56.100 -0.122 0.000 1.036 58 R CB 0.378 30.618 30.300 -0.100 0.000 0.966 58 R HN 0.549 nan 8.270 nan 0.000 0.432 59 P HA 0.059 nan 4.420 nan 0.000 0.272 59 P C -0.426 176.662 177.300 -0.352 0.000 1.223 59 P CA -0.349 62.508 63.100 -0.406 0.000 0.784 59 P CB 0.885 31.986 31.700 -0.998 0.000 0.923 60 K N 0.961 121.243 120.400 -0.196 0.000 2.155 60 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 60 K C 1.172 177.758 176.600 -0.024 0.000 1.052 60 K CA 1.074 57.321 56.287 -0.066 0.000 0.948 60 K CB -0.768 31.751 32.500 0.032 0.000 0.728 60 K HN 0.618 nan 8.250 nan 0.000 0.448 61 Y N 1.527 121.869 120.300 0.070 0.000 2.385 61 Y HA 0.208 4.758 4.550 -0.000 0.000 0.346 61 Y C 0.514 176.457 175.900 0.072 0.000 1.270 61 Y CA -1.268 56.877 58.100 0.076 0.000 1.472 61 Y CB -0.259 38.267 38.460 0.109 0.000 1.354 61 Y HN -0.101 nan 8.280 nan 0.000 0.611 62 T N 0.076 114.853 114.554 0.372 0.000 2.797 62 T HA 0.692 5.042 4.350 -0.000 0.000 0.279 62 T C -1.049 173.821 174.700 0.283 0.000 0.991 62 T CA -0.807 61.436 62.100 0.238 0.000 0.979 62 T CB 0.935 69.888 68.868 0.141 0.000 0.943 62 T HN 0.688 nan 8.240 nan 0.000 0.444 63 V N 3.287 123.337 119.914 0.226 0.000 2.448 63 V HA 0.569 4.688 4.120 -0.000 0.000 0.295 63 V C -0.016 176.153 176.094 0.125 0.000 1.025 63 V CA -0.808 61.608 62.300 0.194 0.000 0.859 63 V CB 1.346 33.297 31.823 0.213 0.000 0.988 63 V HN 0.985 nan 8.190 nan 0.000 0.431 64 E N 2.087 122.348 120.200 0.102 0.000 2.320 64 E HA 0.836 5.186 4.350 -0.000 0.000 0.264 64 E C -0.783 175.860 176.600 0.072 0.000 0.923 64 E CA -1.016 55.434 56.400 0.083 0.000 0.796 64 E CB 2.565 32.306 29.700 0.068 0.000 1.262 64 E HN 0.803 nan 8.360 nan 0.000 0.428 65 A N 1.539 124.402 122.820 0.071 0.000 2.340 65 A HA 0.526 4.845 4.320 -0.000 0.000 0.297 65 A C -0.538 177.076 177.584 0.049 0.000 1.195 65 A CA -0.613 51.462 52.037 0.064 0.000 0.769 65 A CB 0.422 19.480 19.000 0.098 0.000 1.163 65 A HN 0.333 nan 8.150 nan 0.000 0.472 66 V N -0.093 119.838 119.914 0.029 0.000 3.019 66 V HA 0.681 4.801 4.120 -0.000 0.000 0.317 66 V C -0.377 175.724 176.094 0.013 0.000 1.094 66 V CA -1.207 61.106 62.300 0.022 0.000 1.000 66 V CB 1.617 33.449 31.823 0.015 0.000 1.060 66 V HN 0.710 nan 8.190 nan 0.000 0.443 67 K N 1.467 121.875 120.400 0.012 0.000 2.172 67 K HA 0.365 4.684 4.320 -0.000 0.000 0.276 67 K C 1.183 177.782 176.600 -0.002 0.000 1.013 67 K CA 0.338 56.628 56.287 0.006 0.000 0.913 67 K CB 1.633 34.139 32.500 0.010 0.000 1.055 67 K HN 0.935 nan 8.250 nan 0.000 0.461 68 S N 0.827 116.521 115.700 -0.009 0.000 2.428 68 S HA -0.031 4.439 4.470 -0.000 0.000 0.230 68 S C 0.518 175.112 174.600 -0.010 0.000 1.014 68 S CA 0.268 58.459 58.200 -0.015 0.000 0.957 68 S CB 0.118 63.305 63.200 -0.022 0.000 0.784 68 S HN 0.437 nan 8.310 nan 0.000 0.499 69 S N 1.467 117.163 115.700 -0.006 0.000 2.556 69 S HA 0.493 4.963 4.470 -0.000 0.000 0.271 69 S C -2.532 172.068 174.600 0.000 0.000 1.135 69 S CA -1.182 57.016 58.200 -0.004 0.000 0.858 69 S CB 2.043 65.240 63.200 -0.005 0.000 1.114 69 S HN 0.072 nan 8.310 nan 0.000 0.468 70 P HA -0.093 nan 4.420 nan 0.000 0.224 70 P C 0.800 178.102 177.300 0.004 0.000 1.142 70 P CA 1.081 64.183 63.100 0.004 0.000 0.778 70 P CB -0.091 31.611 31.700 0.004 0.000 0.764 71 S N -0.160 115.542 115.700 0.002 0.000 2.425 71 S HA 0.008 4.478 4.470 -0.000 0.000 0.225 71 S C 1.271 175.873 174.600 0.004 0.000 1.024 71 S CA 0.283 58.484 58.200 0.002 0.000 0.951 71 S CB -0.941 62.259 63.200 -0.000 0.000 0.796 71 S HN 0.174 nan 8.310 nan 0.000 0.498 72 V N 2.734 122.651 119.914 0.004 0.000 2.572 72 V HA 0.247 4.367 4.120 -0.000 0.000 0.291 72 V C 1.616 177.717 176.094 0.011 0.000 1.039 72 V CA -0.649 61.655 62.300 0.006 0.000 1.055 72 V CB 0.715 32.541 31.823 0.005 0.000 0.969 72 V HN 0.301 nan 8.190 nan 0.000 0.482 73 E N 4.272 124.480 120.200 0.013 0.000 2.070 73 E HA -0.154 4.196 4.350 -0.000 0.000 0.197 73 E C 0.816 177.429 176.600 0.022 0.000 1.004 73 E CA 1.980 58.389 56.400 0.016 0.000 0.805 73 E CB -0.933 28.775 29.700 0.015 0.000 0.744 73 E HN 1.011 nan 8.360 nan 0.000 0.451 74 T N -1.905 112.667 114.554 0.029 0.000 2.876 74 T HA 0.744 5.093 4.350 -0.000 0.000 0.289 74 T C -0.157 174.569 174.700 0.043 0.000 1.014 74 T CA -0.486 61.639 62.100 0.041 0.000 0.986 74 T CB 2.014 70.914 68.868 0.053 0.000 1.021 74 T HN 0.402 nan 8.240 nan 0.000 0.458 75 A N 2.815 125.665 122.820 0.050 0.000 2.591 75 A HA 0.257 4.577 4.320 -0.000 0.000 0.244 75 A C 1.078 178.687 177.584 0.042 0.000 1.031 75 A CA 0.351 52.416 52.037 0.046 0.000 0.767 75 A CB -0.263 18.775 19.000 0.063 0.000 0.942 75 A HN 0.956 nan 8.150 nan 0.000 0.514 76 D N 1.304 121.708 120.400 0.008 0.000 2.527 76 D HA 0.209 4.848 4.640 -0.000 0.000 0.224 76 D C -0.405 175.851 176.300 -0.074 0.000 1.217 76 D CA 0.038 54.023 54.000 -0.024 0.000 0.819 76 D CB -0.044 40.744 40.800 -0.020 0.000 1.061 76 D HN 0.199 nan 8.370 nan 0.000 0.515 77 V N 1.444 121.323 119.914 -0.058 0.000 2.656 77 V HA 0.317 4.436 4.120 -0.000 0.000 0.307 77 V C -0.633 175.422 176.094 -0.064 0.000 1.051 77 V CA -0.902 61.352 62.300 -0.077 0.000 0.893 77 V CB 2.432 34.226 31.823 -0.049 0.000 0.999 77 V HN 0.042 nan 8.190 nan 0.000 0.426 78 L N 4.473 125.637 121.223 -0.098 0.000 2.379 78 L HA 0.603 4.943 4.340 -0.000 0.000 0.269 78 L C -0.027 176.834 176.870 -0.016 0.000 1.084 78 L CA -0.188 54.614 54.840 -0.064 0.000 0.802 78 L CB 1.742 43.716 42.059 -0.141 0.000 1.175 78 L HN 0.429 nan 8.230 nan 0.000 0.448 79 V N 3.517 123.446 119.914 0.025 0.000 2.380 79 V HA 0.251 4.371 4.120 -0.000 0.000 0.268 79 V C -0.240 175.907 176.094 0.088 0.000 1.008 79 V CA -0.622 61.709 62.300 0.051 0.000 0.823 79 V CB 1.583 33.431 31.823 0.040 0.000 1.053 79 V HN 0.408 nan 8.190 nan 0.000 0.446 80 V N 4.037 124.020 119.914 0.115 0.000 2.368 80 V HA 0.330 4.450 4.120 -0.000 0.000 0.266 80 V C 0.949 177.119 176.094 0.126 0.000 1.045 80 V CA -0.192 62.184 62.300 0.128 0.000 0.899 80 V CB 0.194 32.102 31.823 0.142 0.000 1.006 80 V HN 1.063 nan 8.190 nan 0.000 0.470 81 N N 4.336 123.111 118.700 0.125 0.000 2.740 81 N HA -0.237 4.503 4.740 -0.000 0.000 0.248 81 N C 1.191 176.760 175.510 0.099 0.000 1.062 81 N CA 0.288 53.400 53.050 0.103 0.000 0.704 81 N CB -0.880 37.651 38.487 0.073 0.000 0.968 81 N HN 1.238 nan 8.380 nan 0.000 0.547 82 G N -0.411 108.444 108.800 0.092 0.000 2.284 82 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.261 82 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.261 82 G C 0.006 174.957 174.900 0.085 0.000 0.997 82 G CA 1.004 46.148 45.100 0.073 0.000 0.621 82 G HN 0.791 nan 8.290 nan 0.000 0.534 83 H N 1.190 120.270 119.070 0.016 0.000 2.646 83 H HA 0.653 5.209 4.556 -0.000 0.000 0.325 83 H C 0.732 176.069 175.328 0.015 0.000 1.075 83 H CA -0.407 55.647 56.048 0.009 0.000 1.421 83 H CB 0.402 30.163 29.762 -0.001 0.000 1.461 83 H HN 0.312 nan 8.280 nan 0.000 0.525 84 R N 5.130 125.512 120.500 -0.197 0.000 2.229 84 R HA 0.327 4.666 4.340 -0.000 0.000 0.328 84 R C -0.739 175.517 176.300 -0.073 0.000 1.009 84 R CA -0.579 55.461 56.100 -0.099 0.000 0.864 84 R CB 0.859 31.091 30.300 -0.113 0.000 1.085 84 R HN 0.526 nan 8.270 nan 0.000 0.453 85 I N 2.475 123.037 120.570 -0.014 0.000 2.493 85 I HA 0.269 4.439 4.170 -0.000 0.000 0.298 85 I C 0.106 176.159 176.117 -0.107 0.000 0.998 85 I CA -0.594 60.691 61.300 -0.025 0.000 1.137 85 I CB 1.732 39.721 38.000 -0.017 0.000 1.310 85 I HN 0.231 nan 8.210 nan 0.000 0.445 86 K N 3.619 123.957 120.400 -0.103 0.000 2.130 86 K HA 0.474 4.794 4.320 -0.000 0.000 0.268 86 K C -1.243 175.237 176.600 -0.199 0.000 0.983 86 K CA -0.585 55.628 56.287 -0.122 0.000 0.893 86 K CB 1.568 34.026 32.500 -0.070 0.000 1.066 86 K HN 0.548 nan 8.250 nan 0.000 0.450 87 C N 3.248 122.414 119.300 -0.223 0.000 2.176 87 C HA 0.258 4.718 4.460 -0.000 0.000 0.329 87 C C 0.364 175.269 174.990 -0.142 0.000 1.113 87 C CA -0.889 57.948 59.018 -0.301 0.000 1.562 87 C CB -0.444 27.059 27.740 -0.396 0.000 2.040 87 C HN 0.420 nan 8.230 nan 0.000 0.460 88 V N 4.083 123.935 119.914 -0.105 0.000 2.546 88 V HA 0.247 4.366 4.120 -0.000 0.000 0.284 88 V C 0.342 176.433 176.094 -0.006 0.000 1.050 88 V CA -0.316 61.945 62.300 -0.066 0.000 0.981 88 V CB 1.483 33.243 31.823 -0.105 0.000 0.990 88 V HN 0.666 nan 8.190 nan 0.000 0.474 89 K N 4.487 124.883 120.400 -0.006 0.000 2.379 89 K HA 0.418 4.737 4.320 -0.000 0.000 0.284 89 K C 0.245 176.870 176.600 0.041 0.000 1.044 89 K CA 0.199 56.507 56.287 0.036 0.000 0.974 89 K CB 0.425 32.936 32.500 0.019 0.000 0.962 89 K HN 0.839 nan 8.250 nan 0.000 0.474 90 A N 4.902 127.782 122.820 0.100 0.000 2.587 90 A HA 0.037 4.357 4.320 -0.000 0.000 0.235 90 A C -0.352 177.290 177.584 0.097 0.000 1.044 90 A CA 0.394 52.509 52.037 0.129 0.000 0.754 90 A CB 0.013 19.106 19.000 0.156 0.000 0.968 90 A HN 0.698 nan 8.150 nan 0.000 0.509 91 Q N 1.042 120.914 119.800 0.119 0.000 2.375 91 Q HA 0.324 4.664 4.340 -0.000 0.000 0.271 91 Q C 0.610 176.710 176.000 0.166 0.000 1.074 91 Q CA -0.725 55.130 55.803 0.088 0.000 0.808 91 Q CB 1.886 30.628 28.738 0.007 0.000 1.327 91 Q HN 0.856 nan 8.270 nan 0.000 0.441 92 R N 0.541 121.118 120.500 0.128 0.000 2.148 92 R HA -0.015 4.325 4.340 -0.000 0.000 0.227 92 R C 0.360 176.754 176.300 0.156 0.000 1.103 92 R CA 0.731 56.938 56.100 0.178 0.000 0.983 92 R CB 0.330 30.695 30.300 0.108 0.000 0.874 92 R HN 0.381 nan 8.270 nan 0.000 0.451 93 N N -0.311 118.381 118.700 -0.013 0.000 2.354 93 N HA 0.159 4.899 4.740 -0.000 0.000 0.287 93 N C -2.268 173.040 175.510 -0.338 0.000 1.016 93 N CA -2.427 50.511 53.050 -0.187 0.000 0.871 93 N CB 2.054 40.470 38.487 -0.118 0.000 1.299 93 N HN -0.320 nan 8.380 nan 0.000 0.482 94 P HA -0.181 nan 4.420 nan 0.000 0.218 94 P C 0.733 177.844 177.300 -0.316 0.000 1.152 94 P CA 1.783 64.463 63.100 -0.702 0.000 0.857 94 P CB 0.249 31.171 31.700 -1.296 0.000 0.787 95 A N -0.448 122.221 122.820 -0.252 0.000 2.019 95 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 95 A C 1.743 179.265 177.584 -0.103 0.000 1.164 95 A CA 1.777 53.740 52.037 -0.122 0.000 0.644 95 A CB -1.123 17.814 19.000 -0.104 0.000 0.805 95 A HN 0.136 nan 8.150 nan 0.000 0.449 96 D N -0.363 119.963 120.400 -0.122 0.000 2.349 96 D HA 0.119 4.758 4.640 -0.000 0.000 0.224 96 D C 0.095 176.294 176.300 -0.168 0.000 1.029 96 D CA 0.206 54.138 54.000 -0.113 0.000 0.879 96 D CB -0.047 40.703 40.800 -0.084 0.000 0.906 96 D HN 0.388 nan 8.370 nan 0.000 0.528 97 L N 2.885 123.962 121.223 -0.244 0.000 2.319 97 L HA 0.164 4.504 4.340 -0.000 0.000 0.280 97 L C -1.605 174.899 176.870 -0.611 0.000 1.099 97 L CA -1.488 53.052 54.840 -0.501 0.000 0.828 97 L CB 0.774 42.409 42.059 -0.707 0.000 1.150 97 L HN -0.255 nan 8.230 nan 0.000 0.442 98 P HA -0.076 nan 4.420 nan 0.000 0.246 98 P C 0.367 177.519 177.300 -0.246 0.000 1.675 98 P CA 0.213 63.119 63.100 -0.323 0.000 0.908 98 P CB -0.261 31.305 31.700 -0.222 0.000 1.890 99 W N 0.869 122.181 121.300 0.019 0.000 2.409 99 W HA -0.025 4.634 4.660 -0.000 0.000 0.299 99 W C 2.578 179.099 176.519 0.003 0.000 1.203 99 W CA 0.720 58.074 57.345 0.015 0.000 1.298 99 W CB -1.016 28.459 29.460 0.025 0.000 1.127 99 W HN 0.155 nan 8.180 nan 0.000 0.528 100 G N 0.489 109.417 108.800 0.214 0.000 2.422 100 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 100 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 100 G C 1.551 176.496 174.900 0.076 0.000 1.146 100 G CA 1.004 46.175 45.100 0.118 0.000 0.769 100 G HN 0.065 nan 8.290 nan 0.000 0.547 101 K N 0.253 120.682 120.400 0.048 0.000 2.001 101 K HA 0.053 4.372 4.320 -0.000 0.000 0.208 101 K C 2.561 179.182 176.600 0.035 0.000 1.048 101 K CA 0.872 57.171 56.287 0.021 0.000 0.932 101 K CB -0.400 32.092 32.500 -0.013 0.000 0.715 101 K HN 0.346 nan 8.250 nan 0.000 0.437 102 L N -0.297 120.959 121.223 0.056 0.000 2.191 102 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 102 L C 1.158 178.085 176.870 0.095 0.000 1.103 102 L CA 1.103 55.991 54.840 0.079 0.000 0.769 102 L CB -0.325 41.813 42.059 0.133 0.000 0.908 102 L HN 0.614 nan 8.230 nan 0.000 0.438 103 G N 0.022 108.890 108.800 0.113 0.000 2.270 103 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.224 103 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.224 103 G C -0.314 174.645 174.900 0.099 0.000 1.079 103 G CA -0.255 44.898 45.100 0.088 0.000 0.807 103 G HN 0.041 nan 8.290 nan 0.000 0.492 104 V N 0.788 120.786 119.914 0.140 0.000 2.370 104 V HA 0.408 4.528 4.120 -0.000 0.000 0.279 104 V C 0.633 176.713 176.094 -0.023 0.000 1.029 104 V CA -0.181 62.166 62.300 0.078 0.000 0.870 104 V CB 1.598 33.511 31.823 0.150 0.000 0.984 104 V HN 0.322 nan 8.190 nan 0.000 0.451 105 D N 2.581 122.949 120.400 -0.052 0.000 2.338 105 D HA 0.066 4.705 4.640 -0.000 0.000 0.224 105 D C -0.071 175.965 176.300 -0.440 0.000 0.967 105 D CA 1.143 55.020 54.000 -0.206 0.000 0.896 105 D CB 0.328 41.023 40.800 -0.175 0.000 1.028 105 D HN 0.513 nan 8.370 nan 0.000 0.493 106 Y N 0.510 120.713 120.300 -0.160 0.000 2.341 106 Y HA 0.451 5.001 4.550 -0.000 0.000 0.337 106 Y C -0.005 175.703 175.900 -0.319 0.000 1.014 106 Y CA -0.797 57.188 58.100 -0.192 0.000 1.111 106 Y CB 2.066 40.438 38.460 -0.147 0.000 1.194 106 Y HN -0.384 nan 8.280 nan 0.000 0.462 107 V N 5.536 125.289 119.914 -0.267 0.000 2.444 107 V HA 0.343 4.463 4.120 -0.000 0.000 0.294 107 V C -0.216 175.714 176.094 -0.273 0.000 1.022 107 V CA -0.938 61.079 62.300 -0.472 0.000 0.850 107 V CB 1.564 32.862 31.823 -0.875 0.000 0.992 107 V HN 0.614 nan 8.190 nan 0.000 0.426 108 I N 4.185 124.639 120.570 -0.194 0.000 2.294 108 I HA 0.239 4.409 4.170 -0.000 0.000 0.295 108 I C 0.307 176.411 176.117 -0.023 0.000 1.098 108 I CA -0.088 61.172 61.300 -0.067 0.000 1.277 108 I CB 0.759 38.748 38.000 -0.018 0.000 1.434 108 I HN 0.593 nan 8.210 nan 0.000 0.498 109 E N 5.898 126.108 120.200 0.016 0.000 2.089 109 E HA 0.218 4.567 4.350 -0.000 0.000 0.284 109 E C -0.104 176.608 176.600 0.188 0.000 1.023 109 E CA -0.394 56.090 56.400 0.140 0.000 0.819 109 E CB 0.670 30.497 29.700 0.211 0.000 1.076 109 E HN 0.499 nan 8.360 nan 0.000 0.396 110 S N 1.525 117.351 115.700 0.210 0.000 2.825 110 S HA 0.064 4.534 4.470 -0.000 0.000 0.242 110 S C 0.804 175.506 174.600 0.169 0.000 0.980 110 S CA 0.009 58.321 58.200 0.186 0.000 1.107 110 S CB -0.292 63.021 63.200 0.189 0.000 1.172 110 S HN 0.456 nan 8.310 nan 0.000 0.483 111 T N -2.470 112.176 114.554 0.153 0.000 3.035 111 T HA 0.449 4.799 4.350 -0.000 0.000 0.259 111 T C 1.798 176.493 174.700 -0.007 0.000 1.078 111 T CA 1.076 63.220 62.100 0.073 0.000 1.132 111 T CB -0.417 68.460 68.868 0.015 0.000 0.900 111 T HN 1.507 nan 8.240 nan 0.000 0.480 112 G N 1.014 109.810 108.800 -0.007 0.000 2.175 112 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 112 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 112 G C 0.687 175.527 174.900 -0.100 0.000 0.982 112 G CA 0.365 45.449 45.100 -0.026 0.000 0.641 112 G HN 0.543 nan 8.290 nan 0.000 0.527 113 L N -1.172 119.889 121.223 -0.271 0.000 2.470 113 L HA 0.422 4.762 4.340 -0.000 0.000 0.219 113 L C 1.033 177.673 176.870 -0.383 0.000 1.071 113 L CA 0.294 54.858 54.840 -0.459 0.000 0.850 113 L CB 0.077 41.620 42.059 -0.859 0.000 1.040 113 L HN 0.127 nan 8.230 nan 0.000 0.475 114 F N -0.031 119.979 119.950 0.100 0.000 2.975 114 F HA 0.154 4.681 4.527 -0.000 0.000 0.311 114 F C 1.694 177.550 175.800 0.094 0.000 1.239 114 F CA -0.641 57.415 58.000 0.093 0.000 1.282 114 F CB -0.711 38.359 39.000 0.116 0.000 1.071 114 F HN -0.079 nan 8.300 nan 0.000 0.516 115 T N -4.202 110.459 114.554 0.179 0.000 3.160 115 T HA -0.063 4.287 4.350 -0.000 0.000 0.257 115 T C 0.366 175.139 174.700 0.122 0.000 1.147 115 T CA 0.093 62.274 62.100 0.135 0.000 1.064 115 T CB -0.220 68.697 68.868 0.082 0.000 0.949 115 T HN 0.117 nan 8.240 nan 0.000 0.526 116 D N 1.295 121.776 120.400 0.136 0.000 2.225 116 D HA 0.263 4.903 4.640 -0.000 0.000 0.248 116 D C 1.152 177.517 176.300 0.110 0.000 1.096 116 D CA -0.688 53.376 54.000 0.106 0.000 0.863 116 D CB 1.647 42.505 40.800 0.095 0.000 1.156 116 D HN 0.043 nan 8.370 nan 0.000 0.450 117 K N 3.220 123.674 120.400 0.090 0.000 2.218 117 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 117 K C 1.225 177.871 176.600 0.076 0.000 1.046 117 K CA 1.551 57.891 56.287 0.088 0.000 0.933 117 K CB -0.288 32.258 32.500 0.077 0.000 0.728 117 K HN 0.442 nan 8.250 nan 0.000 0.454 118 L N 0.931 122.192 121.223 0.063 0.000 2.131 118 L HA 0.024 4.364 4.340 -0.000 0.000 0.206 118 L C 2.108 178.995 176.870 0.029 0.000 1.087 118 L CA 1.579 56.444 54.840 0.043 0.000 0.767 118 L CB -0.374 41.707 42.059 0.036 0.000 0.917 118 L HN 0.126 nan 8.230 nan 0.000 0.441 119 K N -0.360 120.069 120.400 0.048 0.000 2.148 119 K HA 0.002 4.321 4.320 -0.000 0.000 0.204 119 K C 2.087 178.651 176.600 -0.060 0.000 1.050 119 K CA 1.167 57.464 56.287 0.016 0.000 0.942 119 K CB -0.247 32.335 32.500 0.137 0.000 0.724 119 K HN 0.282 nan 8.250 nan 0.000 0.446 120 A N 1.706 124.555 122.820 0.048 0.000 2.016 120 A HA -0.120 4.199 4.320 -0.000 0.000 0.217 120 A C 1.731 179.365 177.584 0.084 0.000 1.162 120 A CA 0.943 53.042 52.037 0.103 0.000 0.662 120 A CB -0.198 18.912 19.000 0.183 0.000 0.812 120 A HN 0.264 nan 8.150 nan 0.000 0.450 121 E N -0.236 119.992 120.200 0.046 0.000 2.265 121 E HA -0.095 4.254 4.350 -0.000 0.000 0.196 121 E C 1.959 178.562 176.600 0.006 0.000 0.996 121 E CA 0.464 56.889 56.400 0.042 0.000 0.832 121 E CB -0.324 29.391 29.700 0.025 0.000 0.756 121 E HN 0.631 nan 8.360 nan 0.000 0.491 122 G N 1.164 109.913 108.800 -0.085 0.000 2.507 122 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.221 122 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.221 122 G C 1.245 176.097 174.900 -0.080 0.000 1.119 122 G CA 0.983 45.991 45.100 -0.153 0.000 0.751 122 G HN 0.324 nan 8.290 nan 0.000 0.574 123 H N 0.268 119.375 119.070 0.062 0.000 2.357 123 H HA 0.063 4.618 4.556 -0.000 0.000 0.301 123 H C 2.724 178.141 175.328 0.148 0.000 1.082 123 H CA 1.051 57.207 56.048 0.180 0.000 1.342 123 H CB -0.113 29.690 29.762 0.070 0.000 1.389 123 H HN 0.377 nan 8.280 nan 0.000 0.511 124 I N 0.582 121.255 120.570 0.173 0.000 2.439 124 I HA -0.190 3.979 4.170 -0.000 0.000 0.251 124 I C 2.053 178.215 176.117 0.075 0.000 1.139 124 I CA 0.995 62.350 61.300 0.091 0.000 1.438 124 I CB -0.058 37.970 38.000 0.047 0.000 1.085 124 I HN 0.068 nan 8.210 nan 0.000 0.427 125 K N 0.795 121.231 120.400 0.060 0.000 2.288 125 K HA -0.018 4.302 4.320 -0.000 0.000 0.201 125 K C 1.991 178.623 176.600 0.054 0.000 1.048 125 K CA 1.022 57.329 56.287 0.033 0.000 0.956 125 K CB -0.234 32.267 32.500 0.001 0.000 0.746 125 K HN 0.373 nan 8.250 nan 0.000 0.461 126 G N -0.572 108.300 108.800 0.120 0.000 2.712 126 G HA2 0.084 4.044 3.960 -0.000 0.000 0.212 126 G HA3 0.084 4.044 3.960 -0.000 0.000 0.212 126 G C 0.894 175.902 174.900 0.180 0.000 1.142 126 G CA 0.600 45.780 45.100 0.133 0.000 0.789 126 G HN 0.418 nan 8.290 nan 0.000 0.535 127 G N -1.545 107.370 108.800 0.191 0.000 2.367 127 G HA2 0.226 4.186 3.960 -0.000 0.000 0.181 127 G HA3 0.226 4.186 3.960 -0.000 0.000 0.181 127 G C 0.489 175.466 174.900 0.128 0.000 1.000 127 G CA 0.112 45.301 45.100 0.148 0.000 0.693 127 G HN 1.080 nan 8.290 nan 0.000 0.480 128 A N 0.496 123.400 122.820 0.141 0.000 2.386 128 A HA 0.701 5.021 4.320 -0.000 0.000 0.248 128 A C 1.232 178.774 177.584 -0.070 0.000 1.082 128 A CA 1.165 53.184 52.037 -0.030 0.000 0.789 128 A CB 0.736 19.620 19.000 -0.193 0.000 1.025 128 A HN 0.325 nan 8.150 nan 0.000 0.490 129 K N -0.028 120.267 120.400 -0.174 0.000 2.099 129 K HA 0.042 4.362 4.320 -0.000 0.000 0.203 129 K C -0.004 176.490 176.600 -0.177 0.000 1.047 129 K CA 0.903 57.086 56.287 -0.174 0.000 0.963 129 K CB -0.001 32.339 32.500 -0.268 0.000 0.759 129 K HN 0.615 nan 8.250 nan 0.000 0.451 130 K N 0.591 120.791 120.400 -0.333 0.000 2.443 130 K HA 0.371 4.690 4.320 -0.000 0.000 0.251 130 K C -1.247 175.284 176.600 -0.115 0.000 0.972 130 K CA -0.812 55.379 56.287 -0.160 0.000 0.833 130 K CB 2.505 34.912 32.500 -0.156 0.000 1.317 130 K HN -0.184 nan 8.250 nan 0.000 0.441 131 V N 1.430 121.338 119.914 -0.010 0.000 2.487 131 V HA 0.368 4.488 4.120 -0.000 0.000 0.298 131 V C -0.580 175.525 176.094 0.019 0.000 1.028 131 V CA -0.987 61.302 62.300 -0.018 0.000 0.860 131 V CB 2.009 33.867 31.823 0.059 0.000 0.991 131 V HN 0.432 nan 8.190 nan 0.000 0.427 132 V N 6.161 126.072 119.914 -0.004 0.000 2.370 132 V HA 0.493 4.613 4.120 -0.000 0.000 0.283 132 V C -0.104 176.013 176.094 0.038 0.000 1.023 132 V CA -0.429 61.874 62.300 0.005 0.000 0.857 132 V CB 1.615 33.420 31.823 -0.030 0.000 0.985 132 V HN 0.684 nan 8.190 nan 0.000 0.443 133 I N 4.229 124.841 120.570 0.070 0.000 2.304 133 I HA 0.216 4.386 4.170 -0.000 0.000 0.291 133 I C 0.855 177.056 176.117 0.141 0.000 1.018 133 I CA -0.051 61.319 61.300 0.117 0.000 1.260 133 I CB 1.667 39.742 38.000 0.125 0.000 1.390 133 I HN 0.710 nan 8.210 nan 0.000 0.475 134 S N 5.413 121.224 115.700 0.186 0.000 4.183 134 S HA 0.697 5.167 4.470 -0.000 0.000 0.195 134 S C 0.034 174.803 174.600 0.282 0.000 1.421 134 S CA -0.451 57.947 58.200 0.331 0.000 0.920 134 S CB -0.262 63.148 63.200 0.350 0.000 1.525 134 S HN 0.807 nan 8.310 nan 0.000 0.447 135 A N 1.467 124.429 122.820 0.237 0.000 2.574 135 A HA 0.602 4.922 4.320 -0.000 0.000 0.298 135 A C -3.424 174.227 177.584 0.110 0.000 0.987 135 A CA -1.333 50.776 52.037 0.120 0.000 0.678 135 A CB -0.090 18.956 19.000 0.076 0.000 1.296 135 A HN 0.352 nan 8.150 nan 0.000 0.420 136 P HA 0.413 nan 4.420 nan 0.000 0.266 136 P C -0.126 177.207 177.300 0.054 0.000 1.195 136 P CA 0.629 63.761 63.100 0.055 0.000 0.768 136 P CB 0.869 32.588 31.700 0.032 0.000 0.838 137 A N 2.498 125.348 122.820 0.051 0.000 2.350 137 A HA 0.747 5.066 4.320 -0.000 0.000 0.318 137 A C -0.068 177.543 177.584 0.045 0.000 1.132 137 A CA -0.335 51.736 52.037 0.057 0.000 0.811 137 A CB 0.964 20.005 19.000 0.067 0.000 1.313 137 A HN 0.534 nan 8.150 nan 0.000 0.454 138 S N -0.886 114.845 115.700 0.051 0.000 2.704 138 S HA 0.716 5.185 4.470 -0.000 0.000 0.305 138 S C 0.711 175.340 174.600 0.048 0.000 1.107 138 S CA -0.032 58.194 58.200 0.043 0.000 0.993 138 S CB 1.210 64.435 63.200 0.041 0.000 1.110 138 S HN 2.616 nan 8.310 nan 0.000 0.534 139 G N -0.497 108.327 108.800 0.041 0.000 2.147 139 G HA2 0.233 4.192 3.960 -0.000 0.000 0.244 139 G HA3 0.233 4.192 3.960 -0.000 0.000 0.244 139 G C 1.105 176.031 174.900 0.045 0.000 1.005 139 G CA 0.437 45.563 45.100 0.042 0.000 0.713 139 G HN 2.406 nan 8.290 nan 0.000 0.515 140 G N -1.671 107.153 108.800 0.040 0.000 2.136 140 G HA2 0.208 4.168 3.960 -0.000 0.000 0.242 140 G HA3 0.208 4.168 3.960 -0.000 0.000 0.242 140 G C 0.785 175.714 174.900 0.048 0.000 0.989 140 G CA 1.038 46.163 45.100 0.042 0.000 0.682 140 G HN 2.322 nan 8.290 nan 0.000 0.522 141 A N -0.105 122.744 122.820 0.048 0.000 2.520 141 A HA 0.576 4.896 4.320 -0.000 0.000 0.245 141 A C 0.790 178.375 177.584 0.001 0.000 1.072 141 A CA 0.876 52.941 52.037 0.048 0.000 0.761 141 A CB 0.348 19.382 19.000 0.057 0.000 1.004 141 A HN 1.069 nan 8.150 nan 0.000 0.499 142 K N 2.265 122.633 120.400 -0.055 0.000 2.436 142 K HA 0.159 4.479 4.320 -0.000 0.000 0.282 142 K C -0.298 176.228 176.600 -0.124 0.000 1.044 142 K CA 0.880 57.055 56.287 -0.186 0.000 1.028 142 K CB -0.127 32.023 32.500 -0.584 0.000 0.919 142 K HN 0.554 nan 8.250 nan 0.000 0.474 143 T N 5.985 120.482 114.554 -0.095 0.000 2.767 143 T HA 0.497 4.847 4.350 -0.000 0.000 0.284 143 T C -0.122 174.527 174.700 -0.086 0.000 0.973 143 T CA -0.509 61.552 62.100 -0.065 0.000 0.996 143 T CB 0.281 69.129 68.868 -0.033 0.000 0.927 143 T HN 0.488 nan 8.240 nan 0.000 0.456 144 I N 2.698 123.216 120.570 -0.087 0.000 2.608 144 I HA 0.485 4.655 4.170 -0.000 0.000 0.295 144 I C -0.756 175.299 176.117 -0.104 0.000 1.049 144 I CA -1.117 60.118 61.300 -0.108 0.000 1.063 144 I CB 2.338 40.262 38.000 -0.127 0.000 1.248 144 I HN 0.246 nan 8.210 nan 0.000 0.424 145 V N 6.425 126.273 119.914 -0.110 0.000 2.378 145 V HA 0.335 4.454 4.120 -0.000 0.000 0.288 145 V C 0.291 176.306 176.094 -0.132 0.000 1.016 145 V CA -0.745 61.494 62.300 -0.102 0.000 0.840 145 V CB 1.614 33.391 31.823 -0.077 0.000 0.994 145 V HN 0.596 nan 8.190 nan 0.000 0.431 146 M N 3.645 123.155 119.600 -0.150 0.000 2.260 146 M HA 0.206 4.686 4.480 -0.000 0.000 0.348 146 M C 1.411 177.645 176.300 -0.110 0.000 1.342 146 M CA 1.411 56.611 55.300 -0.167 0.000 1.040 146 M CB -0.349 32.153 32.600 -0.164 0.000 1.810 146 M HN 1.045 nan 8.290 nan 0.000 0.453 147 G N 2.627 111.367 108.800 -0.101 0.000 2.194 147 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.236 147 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.236 147 G C 0.443 175.326 174.900 -0.030 0.000 0.987 147 G CA 0.217 45.301 45.100 -0.026 0.000 0.635 147 G HN 0.547 nan 8.290 nan 0.000 0.520 148 V N 0.367 120.205 119.914 -0.127 0.000 3.058 148 V HA 0.251 4.371 4.120 -0.000 0.000 0.233 148 V C 1.353 177.340 176.094 -0.178 0.000 1.255 148 V CA 1.574 63.686 62.300 -0.314 0.000 1.267 148 V CB 0.549 32.210 31.823 -0.270 0.000 1.049 148 V HN 0.680 nan 8.190 nan 0.000 0.486 149 N N 0.216 118.857 118.700 -0.099 0.000 2.217 149 N HA -0.038 4.701 4.740 -0.000 0.000 0.239 149 N C 1.335 176.751 175.510 -0.158 0.000 1.330 149 N CA 0.152 53.149 53.050 -0.088 0.000 0.838 149 N CB -0.076 38.318 38.487 -0.154 0.000 1.287 149 N HN 0.455 nan 8.380 nan 0.000 0.498 150 Q N 1.414 121.121 119.800 -0.155 0.000 2.439 150 Q HA -0.207 4.133 4.340 -0.000 0.000 0.211 150 Q C 0.971 176.928 176.000 -0.072 0.000 0.978 150 Q CA 1.585 57.230 55.803 -0.262 0.000 0.897 150 Q CB -1.216 27.110 28.738 -0.686 0.000 0.956 150 Q HN 0.821 nan 8.270 nan 0.000 0.483 151 H N -0.380 118.682 119.070 -0.014 0.000 2.545 151 H HA 0.136 4.692 4.556 -0.000 0.000 0.282 151 H C 0.884 176.308 175.328 0.160 0.000 1.020 151 H CA 1.045 57.182 56.048 0.149 0.000 1.243 151 H CB -0.011 29.800 29.762 0.082 0.000 1.377 151 H HN 0.377 nan 8.280 nan 0.000 0.581 152 E N 0.105 120.103 120.200 -0.336 0.000 2.502 152 E HA -0.073 4.277 4.350 -0.000 0.000 0.194 152 E C -0.531 176.142 176.600 0.120 0.000 1.062 152 E CA -0.308 55.992 56.400 -0.167 0.000 0.867 152 E CB 0.068 29.622 29.700 -0.242 0.000 0.888 152 E HN 0.491 nan 8.360 nan 0.000 0.510 153 Y N 2.493 122.854 120.300 0.101 0.000 2.465 153 Y HA -0.003 4.547 4.550 -0.000 0.000 0.331 153 Y C -0.031 175.986 175.900 0.196 0.000 1.102 153 Y CA -1.022 57.218 58.100 0.233 0.000 1.358 153 Y CB 0.535 39.161 38.460 0.275 0.000 1.213 153 Y HN -0.216 nan 8.280 nan 0.000 0.525 154 S N 7.237 122.673 115.700 -0.439 0.000 2.520 154 S HA 0.374 4.844 4.470 -0.000 0.000 0.324 154 S C -2.196 171.816 174.600 -0.980 0.000 1.069 154 S CA -1.534 56.281 58.200 -0.641 0.000 1.121 154 S CB 1.788 64.666 63.200 -0.535 0.000 0.971 154 S HN 0.536 nan 8.310 nan 0.000 0.463 155 P HA -0.214 nan 4.420 nan 0.000 0.218 155 P C 1.589 178.667 177.300 -0.370 0.000 1.150 155 P CA 1.982 64.767 63.100 -0.525 0.000 0.841 155 P CB 0.009 31.585 31.700 -0.205 0.000 0.784 156 A N -0.871 121.759 122.820 -0.317 0.000 1.902 156 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 156 A C 2.060 179.593 177.584 -0.086 0.000 1.181 156 A CA 2.411 54.347 52.037 -0.167 0.000 0.623 156 A CB -0.949 17.953 19.000 -0.162 0.000 0.818 156 A HN 0.312 nan 8.150 nan 0.000 0.443 157 S N -2.030 113.499 115.700 -0.285 0.000 2.604 157 S HA 0.186 4.655 4.470 -0.000 0.000 0.235 157 S C 0.134 174.639 174.600 -0.157 0.000 1.043 157 S CA -0.428 57.674 58.200 -0.164 0.000 0.997 157 S CB -0.119 62.916 63.200 -0.275 0.000 0.956 157 S HN 0.680 nan 8.310 nan 0.000 0.535 158 H N 1.068 119.970 119.070 -0.281 0.000 2.685 158 H HA 0.421 4.977 4.556 -0.000 0.000 0.286 158 H C 0.291 175.498 175.328 -0.202 0.000 1.102 158 H CA -0.346 55.632 56.048 -0.117 0.000 1.254 158 H CB 0.589 30.359 29.762 0.014 0.000 1.397 158 H HN 0.264 nan 8.280 nan 0.000 0.473 159 H N 1.308 120.516 119.070 0.230 0.000 2.506 159 H HA 0.164 4.719 4.556 -0.000 0.000 0.289 159 H C 0.074 175.476 175.328 0.124 0.000 1.009 159 H CA 0.195 56.334 56.048 0.151 0.000 1.303 159 H CB 1.039 30.849 29.762 0.080 0.000 1.453 159 H HN 0.256 nan 8.280 nan 0.000 0.526 160 V N 2.492 122.537 119.914 0.218 0.000 2.326 160 V HA 0.272 4.392 4.120 -0.000 0.000 0.281 160 V C -0.634 175.530 176.094 0.117 0.000 1.015 160 V CA -0.670 61.718 62.300 0.146 0.000 0.823 160 V CB 1.561 33.468 31.823 0.139 0.000 1.009 160 V HN -0.019 nan 8.190 nan 0.000 0.436 161 V N 3.478 123.442 119.914 0.083 0.000 2.630 161 V HA 0.627 4.747 4.120 -0.000 0.000 0.305 161 V C 0.273 176.378 176.094 0.020 0.000 1.046 161 V CA -0.413 61.907 62.300 0.034 0.000 0.934 161 V CB 2.073 33.897 31.823 0.002 0.000 1.003 161 V HN 0.799 nan 8.190 nan 0.000 0.451 162 S N 2.425 118.127 115.700 0.004 0.000 2.478 162 S HA 0.301 4.771 4.470 -0.000 0.000 0.312 162 S C 0.356 174.958 174.600 0.004 0.000 1.094 162 S CA -0.697 57.518 58.200 0.026 0.000 1.081 162 S CB 0.732 63.955 63.200 0.038 0.000 1.007 162 S HN 0.856 nan 8.310 nan 0.000 0.475 163 N N 3.574 122.288 118.700 0.024 0.000 2.346 163 N HA 0.282 5.022 4.740 -0.000 0.000 0.225 163 N C 0.710 176.287 175.510 0.111 0.000 1.144 163 N CA 0.376 53.415 53.050 -0.018 0.000 0.837 163 N CB -0.309 38.086 38.487 -0.154 0.000 1.069 163 N HN 0.918 nan 8.380 nan 0.000 0.487 164 A N 0.286 123.176 122.820 0.116 0.000 6.182 164 A HA -0.256 4.064 4.320 -0.000 0.000 0.285 164 A C 0.387 178.104 177.584 0.221 0.000 1.979 164 A CA 0.904 53.017 52.037 0.127 0.000 0.740 164 A CB -1.729 17.317 19.000 0.077 0.000 1.172 164 A HN 0.631 nan 8.150 nan 0.000 0.388 165 S N -1.920 113.856 115.700 0.127 0.000 2.758 165 S HA 0.509 4.978 4.470 -0.000 0.000 0.292 165 S C 1.433 176.057 174.600 0.040 0.000 1.131 165 S CA 0.092 58.305 58.200 0.022 0.000 0.997 165 S CB 0.813 64.003 63.200 -0.017 0.000 1.111 165 S HN 2.251 nan 8.310 nan 0.000 0.552 166 C N -0.404 118.825 119.300 -0.119 0.000 2.425 166 C HA 0.022 4.482 4.460 -0.000 0.000 0.277 166 C C 2.476 177.442 174.990 -0.041 0.000 1.280 166 C CA 0.959 60.002 59.018 0.041 0.000 1.744 166 C CB -2.271 25.562 27.740 0.155 0.000 1.989 166 C HN 0.895 nan 8.230 nan 0.000 0.491 167 T N 1.192 115.743 114.554 -0.005 0.000 2.985 167 T HA -0.067 4.282 4.350 -0.000 0.000 0.266 167 T C 1.785 176.394 174.700 -0.152 0.000 1.076 167 T CA 1.942 63.958 62.100 -0.141 0.000 1.135 167 T CB -0.506 68.402 68.868 0.067 0.000 0.890 167 T HN 0.690 nan 8.240 nan 0.000 0.480 168 T N 2.388 116.907 114.554 -0.059 0.000 2.857 168 T HA -0.044 4.306 4.350 -0.000 0.000 0.266 168 T C 1.966 176.635 174.700 -0.051 0.000 1.048 168 T CA 0.647 62.722 62.100 -0.041 0.000 1.139 168 T CB -0.258 68.610 68.868 -0.000 0.000 0.874 168 T HN 0.380 nan 8.240 nan 0.000 0.455 169 N N 0.506 119.193 118.700 -0.022 0.000 2.289 169 N HA -0.095 4.645 4.740 -0.000 0.000 0.184 169 N C 2.079 177.524 175.510 -0.108 0.000 1.016 169 N CA 0.864 53.900 53.050 -0.023 0.000 0.872 169 N CB -0.247 38.294 38.487 0.089 0.000 0.973 169 N HN 0.388 nan 8.380 nan 0.000 0.433 170 C N 0.139 119.278 119.300 -0.269 0.000 2.505 170 C HA 0.115 4.575 4.460 -0.000 0.000 0.279 170 C C 2.622 177.511 174.990 -0.169 0.000 1.316 170 C CA -0.037 58.796 59.018 -0.309 0.000 1.720 170 C CB -1.018 26.277 27.740 -0.743 0.000 2.050 170 C HN 0.318 nan 8.230 nan 0.000 0.493 171 L N 2.047 123.173 121.223 -0.161 0.000 2.044 171 L HA 0.202 4.542 4.340 -0.000 0.000 0.205 171 L C 2.652 179.483 176.870 -0.065 0.000 1.075 171 L CA 2.507 57.290 54.840 -0.095 0.000 0.747 171 L CB -0.992 41.020 42.059 -0.078 0.000 0.903 171 L HN 0.334 nan 8.230 nan 0.000 0.435 172 A N -0.211 122.577 122.820 -0.054 0.000 1.933 172 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 172 A C -0.016 177.573 177.584 0.009 0.000 1.175 172 A CA 1.556 53.576 52.037 -0.027 0.000 0.628 172 A CB -1.898 17.081 19.000 -0.035 0.000 0.814 172 A HN 0.411 nan 8.150 nan 0.000 0.444 173 P HA -0.162 nan 4.420 nan 0.000 0.215 173 P C 1.365 178.678 177.300 0.022 0.000 1.153 173 P CA 0.947 64.077 63.100 0.049 0.000 0.853 173 P CB -0.050 31.660 31.700 0.017 0.000 0.788 174 I N -1.173 119.376 120.570 -0.035 0.000 2.202 174 I HA -0.150 4.020 4.170 -0.000 0.000 0.242 174 I C 2.230 178.272 176.117 -0.124 0.000 1.091 174 I CA 1.565 62.807 61.300 -0.096 0.000 1.368 174 I CB -1.505 36.441 38.000 -0.090 0.000 1.058 174 I HN -0.135 nan 8.210 nan 0.000 0.410 175 V N 0.523 120.380 119.914 -0.095 0.000 2.490 175 V HA -0.280 3.840 4.120 -0.000 0.000 0.250 175 V C 2.577 178.670 176.094 -0.003 0.000 1.061 175 V CA 1.892 64.132 62.300 -0.100 0.000 1.064 175 V CB -1.060 30.724 31.823 -0.064 0.000 0.670 175 V HN 0.440 nan 8.190 nan 0.000 0.461 176 H N 0.956 119.998 119.070 -0.046 0.000 2.363 176 H HA -0.100 4.456 4.556 -0.000 0.000 0.301 176 H C 2.114 177.470 175.328 0.046 0.000 1.074 176 H CA 2.152 58.204 56.048 0.007 0.000 1.354 176 H CB -0.260 29.520 29.762 0.031 0.000 1.397 176 H HN 0.327 nan 8.280 nan 0.000 0.516 177 V N -0.919 118.929 119.914 -0.109 0.000 2.871 177 V HA -0.036 4.084 4.120 -0.000 0.000 0.256 177 V C 2.219 178.319 176.094 0.010 0.000 1.082 177 V CA 1.320 63.559 62.300 -0.101 0.000 1.105 177 V CB -0.718 31.042 31.823 -0.104 0.000 0.713 177 V HN 0.343 nan 8.190 nan 0.000 0.473 178 L N 1.580 122.801 121.223 -0.004 0.000 2.217 178 L HA -0.043 4.297 4.340 -0.000 0.000 0.211 178 L C 2.840 179.784 176.870 0.124 0.000 1.107 178 L CA 1.802 56.710 54.840 0.113 0.000 0.783 178 L CB -0.815 41.149 42.059 -0.159 0.000 0.919 178 L HN 0.645 nan 8.230 nan 0.000 0.442 179 T N -3.423 111.150 114.554 0.033 0.000 3.010 179 T HA -0.110 4.240 4.350 -0.000 0.000 0.252 179 T C 1.865 176.558 174.700 -0.012 0.000 1.047 179 T CA 0.382 62.498 62.100 0.027 0.000 1.140 179 T CB 0.033 68.927 68.868 0.043 0.000 0.885 179 T HN 0.132 nan 8.240 nan 0.000 0.464 180 K N 0.812 121.185 120.400 -0.046 0.000 2.057 180 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 180 K C 1.832 178.361 176.600 -0.119 0.000 1.050 180 K CA 1.134 57.362 56.287 -0.098 0.000 0.935 180 K CB 0.042 32.417 32.500 -0.209 0.000 0.715 180 K HN 0.150 nan 8.250 nan 0.000 0.439 181 E N 0.952 121.086 120.200 -0.110 0.000 2.502 181 E HA -0.030 4.319 4.350 -0.000 0.000 0.194 181 E C -0.193 176.141 176.600 -0.444 0.000 1.062 181 E CA 0.122 56.388 56.400 -0.224 0.000 0.867 181 E CB 0.032 29.647 29.700 -0.141 0.000 0.888 181 E HN 0.324 nan 8.360 nan 0.000 0.510 182 N N -0.487 118.040 118.700 -0.288 0.000 2.818 182 N HA -0.189 4.551 4.740 -0.000 0.000 0.250 182 N C 0.306 175.651 175.510 -0.274 0.000 1.108 182 N CA 0.528 53.432 53.050 -0.243 0.000 0.745 182 N CB -1.647 36.711 38.487 -0.215 0.000 1.104 182 N HN 0.160 nan 8.380 nan 0.000 0.557 183 F N 0.750 120.710 119.950 0.017 0.000 2.234 183 F HA 0.189 4.716 4.527 -0.000 0.000 0.296 183 F C 2.065 177.927 175.800 0.103 0.000 1.089 183 F CA 1.434 59.475 58.000 0.067 0.000 1.343 183 F CB -0.263 38.784 39.000 0.080 0.000 1.040 183 F HN 0.253 nan 8.300 nan 0.000 0.498 184 G N 1.021 109.963 108.800 0.238 0.000 2.787 184 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.685 184 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.685 184 G C -0.900 174.122 174.900 0.204 0.000 1.437 184 G CA -0.345 44.854 45.100 0.165 0.000 0.872 184 G HN 0.711 nan 8.290 nan 0.000 0.566 185 I N -1.150 119.499 120.570 0.132 0.000 2.529 185 I HA 0.622 4.792 4.170 -0.000 0.000 0.284 185 I C 0.638 176.824 176.117 0.115 0.000 1.088 185 I CA -0.547 60.847 61.300 0.157 0.000 1.062 185 I CB 1.545 39.557 38.000 0.020 0.000 1.218 185 I HN 0.888 nan 8.210 nan 0.000 0.442 186 E N 4.604 124.888 120.200 0.140 0.000 2.008 186 E HA -0.034 4.315 4.350 -0.000 0.000 0.191 186 E C 0.053 176.700 176.600 0.078 0.000 0.986 186 E CA 1.762 58.222 56.400 0.099 0.000 0.807 186 E CB 0.275 30.038 29.700 0.104 0.000 0.766 186 E HN 0.791 nan 8.360 nan 0.000 0.450 187 T N -1.987 112.617 114.554 0.082 0.000 2.916 187 T HA 0.715 5.064 4.350 -0.000 0.000 0.305 187 T C -0.285 174.455 174.700 0.066 0.000 1.119 187 T CA -0.544 61.592 62.100 0.061 0.000 1.008 187 T CB 1.979 70.879 68.868 0.052 0.000 1.129 187 T HN 0.214 nan 8.240 nan 0.000 0.480 188 G N 0.586 109.418 108.800 0.053 0.000 2.696 188 G HA2 0.673 4.633 3.960 -0.000 0.000 0.295 188 G HA3 0.673 4.633 3.960 -0.000 0.000 0.295 188 G C -2.302 172.618 174.900 0.032 0.000 1.398 188 G CA -0.833 44.303 45.100 0.060 0.000 0.920 188 G HN 0.770 nan 8.290 nan 0.000 0.492 189 L N 0.822 122.063 121.223 0.028 0.000 2.493 189 L HA 0.803 5.143 4.340 -0.000 0.000 0.265 189 L C -0.179 176.711 176.870 0.034 0.000 0.954 189 L CA -0.648 54.208 54.840 0.026 0.000 0.844 189 L CB 2.157 44.233 42.059 0.027 0.000 1.302 189 L HN 0.910 nan 8.230 nan 0.000 0.405 190 M N 1.164 120.783 119.600 0.031 0.000 2.690 190 M HA 0.918 5.398 4.480 -0.000 0.000 0.302 190 M C -1.140 175.186 176.300 0.044 0.000 1.234 190 M CA -0.169 55.153 55.300 0.038 0.000 0.853 190 M CB 2.553 35.169 32.600 0.027 0.000 1.748 190 M HN 0.377 nan 8.290 nan 0.000 0.469 191 T N 0.494 115.087 114.554 0.064 0.000 2.912 191 T HA 0.540 4.890 4.350 -0.000 0.000 0.299 191 T C -1.311 173.450 174.700 0.101 0.000 1.052 191 T CA -0.609 61.546 62.100 0.091 0.000 0.996 191 T CB 1.893 70.865 68.868 0.173 0.000 1.070 191 T HN 0.795 nan 8.240 nan 0.000 0.465 192 T N 2.948 117.573 114.554 0.117 0.000 2.809 192 T HA 0.546 4.896 4.350 -0.000 0.000 0.296 192 T C -0.400 174.413 174.700 0.189 0.000 1.015 192 T CA -0.583 61.613 62.100 0.160 0.000 0.954 192 T CB -0.328 68.683 68.868 0.238 0.000 0.950 192 T HN 0.353 nan 8.240 nan 0.000 0.450 193 I N 6.552 127.204 120.570 0.136 0.000 2.436 193 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 193 I C 0.593 176.773 176.117 0.106 0.000 1.083 193 I CA 0.067 61.452 61.300 0.143 0.000 1.372 193 I CB 0.212 38.234 38.000 0.036 0.000 1.408 193 I HN 0.560 nan 8.210 nan 0.000 0.516 194 H N 5.236 124.327 119.070 0.034 0.000 2.771 194 H HA 0.425 4.981 4.556 -0.000 0.000 0.361 194 H C -0.647 174.672 175.328 -0.015 0.000 1.108 194 H CA -0.600 55.436 56.048 -0.021 0.000 1.201 194 H CB 1.838 31.610 29.762 0.016 0.000 1.681 194 H HN 0.513 nan 8.280 nan 0.000 0.534 195 S N 3.263 118.870 115.700 -0.156 0.000 2.566 195 S HA 0.023 4.493 4.470 -0.000 0.000 0.280 195 S C -0.288 174.368 174.600 0.094 0.000 1.343 195 S CA -0.222 57.895 58.200 -0.137 0.000 1.036 195 S CB -0.126 62.888 63.200 -0.311 0.000 0.866 195 S HN 0.439 nan 8.310 nan 0.000 0.526 196 Y N 0.478 120.843 120.300 0.110 0.000 2.330 196 Y HA 0.573 5.123 4.550 -0.000 0.000 0.341 196 Y C 0.835 176.799 175.900 0.106 0.000 1.278 196 Y CA -0.926 57.241 58.100 0.111 0.000 1.453 196 Y CB -0.385 38.118 38.460 0.070 0.000 1.342 196 Y HN 0.628 nan 8.280 nan 0.000 0.590 197 T N -2.649 112.099 114.554 0.324 0.000 2.773 197 T HA 0.677 5.027 4.350 -0.000 0.000 0.278 197 T C 0.802 175.611 174.700 0.182 0.000 1.011 197 T CA -0.624 61.608 62.100 0.220 0.000 1.014 197 T CB 1.172 70.134 68.868 0.157 0.000 1.293 197 T HN 0.882 nan 8.240 nan 0.000 0.554 198 A N 0.346 123.241 122.820 0.126 0.000 2.209 198 A HA 0.119 4.439 4.320 -0.000 0.000 0.212 198 A C 2.160 179.783 177.584 0.064 0.000 1.158 198 A CA 1.472 53.565 52.037 0.094 0.000 0.742 198 A CB -1.467 17.579 19.000 0.078 0.000 0.790 198 A HN 1.039 nan 8.150 nan 0.000 0.472 199 T N -2.625 111.964 114.554 0.060 0.000 3.088 199 T HA 0.092 4.441 4.350 -0.000 0.000 0.259 199 T C 0.834 175.554 174.700 0.033 0.000 1.122 199 T CA 0.240 62.363 62.100 0.038 0.000 1.095 199 T CB -0.131 68.754 68.868 0.029 0.000 0.930 199 T HN 0.552 nan 8.240 nan 0.000 0.508 200 Q N 0.642 120.468 119.800 0.043 0.000 2.199 200 Q HA 0.541 4.881 4.340 -0.000 0.000 0.232 200 Q C -0.913 175.077 176.000 -0.016 0.000 0.969 200 Q CA -0.809 55.005 55.803 0.018 0.000 0.925 200 Q CB 0.903 29.662 28.738 0.034 0.000 1.198 200 Q HN 0.072 nan 8.270 nan 0.000 0.494 201 K N 0.232 120.607 120.400 -0.041 0.000 2.182 201 K HA 0.155 4.475 4.320 -0.000 0.000 0.262 201 K C 0.733 177.276 176.600 -0.094 0.000 0.957 201 K CA -0.153 56.102 56.287 -0.052 0.000 0.842 201 K CB 1.388 33.867 32.500 -0.035 0.000 1.099 201 K HN 0.697 nan 8.250 nan 0.000 0.438 202 T N -1.514 112.987 114.554 -0.088 0.000 2.777 202 T HA -0.045 4.305 4.350 -0.000 0.000 0.266 202 T C 0.949 175.597 174.700 -0.086 0.000 1.040 202 T CA 0.911 62.946 62.100 -0.109 0.000 1.141 202 T CB -0.337 68.486 68.868 -0.075 0.000 0.868 202 T HN 0.318 nan 8.240 nan 0.000 0.444 203 V N -0.613 119.266 119.914 -0.058 0.000 2.960 203 V HA 0.604 4.723 4.120 -0.000 0.000 0.315 203 V C -1.383 174.687 176.094 -0.039 0.000 1.087 203 V CA -1.728 60.545 62.300 -0.044 0.000 0.982 203 V CB 1.507 33.309 31.823 -0.034 0.000 1.039 203 V HN 0.147 nan 8.190 nan 0.000 0.437 204 D N 2.093 122.473 120.400 -0.034 0.000 2.531 204 D HA 0.479 5.119 4.640 -0.000 0.000 0.239 204 D C 0.529 176.805 176.300 -0.039 0.000 1.144 204 D CA 1.827 55.807 54.000 -0.034 0.000 0.869 204 D CB 0.679 41.459 40.800 -0.033 0.000 1.160 204 D HN 1.150 nan 8.370 nan 0.000 0.484 205 G N 0.429 109.204 108.800 -0.041 0.000 2.731 205 G HA2 0.435 4.395 3.960 -0.000 0.000 0.309 205 G HA3 0.435 4.395 3.960 -0.000 0.000 0.309 205 G C -1.154 173.715 174.900 -0.051 0.000 1.273 205 G CA -0.699 44.375 45.100 -0.044 0.000 0.798 205 G HN 0.379 nan 8.290 nan 0.000 0.509 206 V N 0.860 120.748 119.914 -0.043 0.000 2.530 206 V HA 0.569 4.689 4.120 -0.000 0.000 0.282 206 V C 0.391 176.472 176.094 -0.022 0.000 1.048 206 V CA 0.339 62.611 62.300 -0.046 0.000 0.997 206 V CB 1.068 32.870 31.823 -0.036 0.000 0.987 206 V HN 0.795 nan 8.190 nan 0.000 0.477 207 S N 4.384 120.072 115.700 -0.019 0.000 2.612 207 S HA 0.338 4.808 4.470 -0.000 0.000 0.167 207 S C 0.359 175.021 174.600 0.103 0.000 0.961 207 S CA -0.566 57.657 58.200 0.038 0.000 1.085 207 S CB 0.233 63.462 63.200 0.049 0.000 1.477 207 S HN 0.571 nan 8.310 nan 0.000 0.413 208 L N 2.803 124.090 121.223 0.107 0.000 2.201 208 L HA 0.066 4.405 4.340 -0.000 0.000 0.212 208 L C 2.387 179.441 176.870 0.307 0.000 1.105 208 L CA 1.038 56.001 54.840 0.204 0.000 0.775 208 L CB -0.091 42.042 42.059 0.123 0.000 0.913 208 L HN 0.477 nan 8.230 nan 0.000 0.440 209 K N -0.985 119.527 120.400 0.186 0.000 2.166 209 K HA 0.017 4.336 4.320 -0.000 0.000 0.201 209 K C 0.119 176.778 176.600 0.098 0.000 1.052 209 K CA 0.469 56.824 56.287 0.113 0.000 0.969 209 K CB 0.191 32.727 32.500 0.060 0.000 0.761 209 K HN 0.049 nan 8.250 nan 0.000 0.459 210 D N -0.978 119.507 120.400 0.143 0.000 2.471 210 D HA 0.071 4.710 4.640 -0.000 0.000 0.245 210 D C 0.143 176.613 176.300 0.282 0.000 1.116 210 D CA -0.586 53.496 54.000 0.137 0.000 0.853 210 D CB 0.599 41.435 40.800 0.060 0.000 1.123 210 D HN -0.106 nan 8.370 nan 0.000 0.540 211 W N 3.277 124.572 121.300 -0.008 0.000 2.381 211 W HA -0.012 4.647 4.660 -0.000 0.000 0.301 211 W C 1.912 178.429 176.519 -0.003 0.000 1.205 211 W CA 0.458 57.800 57.345 -0.004 0.000 1.285 211 W CB -0.423 29.036 29.460 -0.003 0.000 1.133 211 W HN 0.488 nan 8.180 nan 0.000 0.521 212 R N -0.708 119.931 120.500 0.232 0.000 2.115 212 R HA -0.013 4.327 4.340 -0.000 0.000 0.230 212 R C 2.357 178.710 176.300 0.088 0.000 1.111 212 R CA 1.306 57.484 56.100 0.130 0.000 0.976 212 R CB -1.226 29.132 30.300 0.097 0.000 0.870 212 R HN 0.202 nan 8.270 nan 0.000 0.445 213 G N 0.549 109.400 108.800 0.084 0.000 2.559 213 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 213 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 213 G C 1.278 176.203 174.900 0.040 0.000 1.126 213 G CA 0.655 45.788 45.100 0.055 0.000 0.778 213 G HN 0.448 nan 8.290 nan 0.000 0.543 214 G N -0.051 108.773 108.800 0.040 0.000 2.683 214 G HA2 0.055 4.015 3.960 -0.000 0.000 0.213 214 G HA3 0.055 4.015 3.960 -0.000 0.000 0.213 214 G C 0.953 175.850 174.900 -0.005 0.000 1.142 214 G CA -0.507 44.598 45.100 0.008 0.000 0.793 214 G HN 0.171 nan 8.290 nan 0.000 0.534 215 R N 0.904 121.408 120.500 0.008 0.000 2.643 215 R HA 0.329 4.668 4.340 -0.000 0.000 0.270 215 R C 0.581 176.873 176.300 -0.014 0.000 1.061 215 R CA -0.143 55.958 56.100 0.001 0.000 1.107 215 R CB 0.129 30.442 30.300 0.022 0.000 0.999 215 R HN 0.129 nan 8.270 nan 0.000 0.460 216 A N 1.934 124.739 122.820 -0.025 0.000 2.580 216 A HA 0.145 4.465 4.320 -0.000 0.000 0.244 216 A C 1.366 178.911 177.584 -0.066 0.000 1.045 216 A CA 0.793 52.800 52.037 -0.048 0.000 0.761 216 A CB 0.027 19.003 19.000 -0.040 0.000 0.962 216 A HN 0.853 nan 8.150 nan 0.000 0.512 217 A N 2.989 125.729 122.820 -0.134 0.000 1.897 217 A HA 0.279 4.598 4.320 -0.000 0.000 0.215 217 A C 1.923 179.386 177.584 -0.202 0.000 1.181 217 A CA 1.649 53.569 52.037 -0.196 0.000 0.620 217 A CB -0.379 18.377 19.000 -0.407 0.000 0.821 217 A HN 1.837 nan 8.150 nan 0.000 0.443 218 A N -1.203 121.470 122.820 -0.246 0.000 2.462 218 A HA 0.526 4.846 4.320 -0.000 0.000 0.261 218 A C 0.844 178.428 177.584 0.000 0.000 1.323 218 A CA 0.484 52.451 52.037 -0.117 0.000 0.913 218 A CB -0.030 18.875 19.000 -0.157 0.000 1.028 218 A HN 0.571 nan 8.150 nan 0.000 0.511 219 V N -0.371 119.542 119.914 -0.001 0.000 3.440 219 V HA 0.225 4.345 4.120 -0.000 0.000 0.301 219 V C -0.676 175.436 176.094 0.029 0.000 1.555 219 V CA -0.101 62.209 62.300 0.016 0.000 1.095 219 V CB 0.029 31.849 31.823 -0.004 0.000 0.936 219 V HN 0.564 nan 8.190 nan 0.000 0.452 220 N N -0.062 118.664 118.700 0.044 0.000 2.357 220 N HA 0.556 5.296 4.740 -0.000 0.000 0.284 220 N C -1.077 174.486 175.510 0.088 0.000 1.236 220 N CA -0.437 52.648 53.050 0.057 0.000 0.774 220 N CB 2.751 41.269 38.487 0.052 0.000 1.534 220 N HN 0.035 nan 8.380 nan 0.000 0.478 221 I N 1.936 122.562 120.570 0.093 0.000 2.304 221 I HA 0.353 4.523 4.170 -0.000 0.000 0.291 221 I C -0.080 176.146 176.117 0.182 0.000 1.018 221 I CA -0.359 61.022 61.300 0.136 0.000 1.260 221 I CB 0.750 38.799 38.000 0.081 0.000 1.390 221 I HN 0.247 nan 8.210 nan 0.000 0.475 222 I N 8.965 129.656 120.570 0.202 0.000 2.328 222 I HA 0.307 4.477 4.170 -0.000 0.000 0.287 222 I C -2.304 173.902 176.117 0.148 0.000 1.012 222 I CA -1.969 59.425 61.300 0.157 0.000 1.195 222 I CB 1.219 39.283 38.000 0.106 0.000 1.350 222 I HN 0.208 nan 8.210 nan 0.000 0.464 223 P HA 0.175 nan 4.420 nan 0.000 0.271 223 P C -0.493 176.721 177.300 -0.143 0.000 1.216 223 P CA 0.047 63.047 63.100 -0.165 0.000 0.776 223 P CB 1.020 32.663 31.700 -0.095 0.000 0.881 224 S N 0.240 115.793 115.700 -0.246 0.000 2.694 224 S HA 0.664 5.134 4.470 -0.000 0.000 0.273 224 S C -0.792 173.698 174.600 -0.184 0.000 1.180 224 S CA -0.709 57.398 58.200 -0.155 0.000 0.864 224 S CB 0.654 63.798 63.200 -0.093 0.000 1.198 224 S HN 0.437 nan 8.310 nan 0.000 0.499 225 T N -0.899 113.578 114.554 -0.128 0.000 2.945 225 T HA 0.736 5.085 4.350 -0.000 0.000 0.286 225 T C -0.124 174.510 174.700 -0.110 0.000 1.025 225 T CA -0.517 61.515 62.100 -0.113 0.000 1.039 225 T CB 1.482 70.301 68.868 -0.082 0.000 1.068 225 T HN 0.838 nan 8.240 nan 0.000 0.497 226 T N -0.500 113.999 114.554 -0.092 0.000 2.918 226 T HA 0.585 4.934 4.350 -0.000 0.000 0.286 226 T C 1.472 176.140 174.700 -0.053 0.000 1.026 226 T CA -0.029 62.024 62.100 -0.078 0.000 1.031 226 T CB 0.979 69.812 68.868 -0.059 0.000 1.046 226 T HN 0.817 nan 8.240 nan 0.000 0.479 227 G N 1.176 109.948 108.800 -0.047 0.000 2.430 227 G HA2 0.115 4.075 3.960 -0.000 0.000 0.216 227 G HA3 0.115 4.075 3.960 -0.000 0.000 0.216 227 G C 1.419 176.308 174.900 -0.018 0.000 1.146 227 G CA 0.627 45.710 45.100 -0.028 0.000 0.793 227 G HN 0.874 nan 8.290 nan 0.000 0.537 228 A N 0.684 123.493 122.820 -0.017 0.000 2.252 228 A HA 0.569 4.888 4.320 -0.000 0.000 0.207 228 A C 2.419 179.992 177.584 -0.017 0.000 1.194 228 A CA 1.310 53.337 52.037 -0.017 0.000 0.809 228 A CB -0.308 18.679 19.000 -0.022 0.000 0.814 228 A HN 0.521 nan 8.150 nan 0.000 0.482 229 A N 0.172 122.980 122.820 -0.020 0.000 1.968 229 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 229 A C 2.038 179.613 177.584 -0.014 0.000 1.169 229 A CA 1.701 53.727 52.037 -0.019 0.000 0.638 229 A CB -0.102 18.882 19.000 -0.027 0.000 0.812 229 A HN 0.541 nan 8.150 nan 0.000 0.446 230 K N -0.735 119.657 120.400 -0.013 0.000 2.214 230 K HA 0.382 4.701 4.320 -0.000 0.000 0.210 230 K C 2.248 178.844 176.600 -0.007 0.000 1.036 230 K CA 0.706 56.988 56.287 -0.008 0.000 0.958 230 K CB -0.369 32.127 32.500 -0.006 0.000 0.973 230 K HN 0.214 nan 8.250 nan 0.000 0.466 231 A N 1.396 124.213 122.820 -0.006 0.000 1.986 231 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 231 A C 2.306 179.883 177.584 -0.012 0.000 1.171 231 A CA 1.755 53.789 52.037 -0.005 0.000 0.640 231 A CB -0.874 18.128 19.000 0.002 0.000 0.811 231 A HN 0.158 nan 8.150 nan 0.000 0.451 232 V N -0.259 119.645 119.914 -0.015 0.000 2.667 232 V HA -0.034 4.086 4.120 -0.000 0.000 0.252 232 V C 2.293 178.377 176.094 -0.016 0.000 1.065 232 V CA 2.122 64.410 62.300 -0.020 0.000 1.083 232 V CB -0.621 31.189 31.823 -0.023 0.000 0.692 232 V HN 0.542 nan 8.190 nan 0.000 0.468 233 G N -0.728 108.065 108.800 -0.011 0.000 2.448 233 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 233 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 233 G C 1.486 176.381 174.900 -0.010 0.000 1.135 233 G CA 0.906 46.002 45.100 -0.007 0.000 0.784 233 G HN 0.501 nan 8.290 nan 0.000 0.543 234 M N 0.054 119.646 119.600 -0.014 0.000 2.388 234 M HA 0.069 4.549 4.480 -0.000 0.000 0.265 234 M C 2.399 178.681 176.300 -0.030 0.000 1.088 234 M CA 0.600 55.889 55.300 -0.018 0.000 1.134 234 M CB 0.173 32.763 32.600 -0.017 0.000 1.384 234 M HN 0.084 nan 8.290 nan 0.000 0.447 235 V N 0.168 120.061 119.914 -0.035 0.000 2.649 235 V HA 0.020 4.140 4.120 -0.000 0.000 0.248 235 V C 0.965 177.030 176.094 -0.048 0.000 1.054 235 V CA 1.017 63.285 62.300 -0.052 0.000 1.073 235 V CB 0.046 31.836 31.823 -0.056 0.000 0.699 235 V HN 0.317 nan 8.190 nan 0.000 0.463 236 I N 0.443 120.996 120.570 -0.028 0.000 2.493 236 I HA 0.276 4.446 4.170 -0.000 0.000 0.279 236 I C -2.214 173.901 176.117 -0.003 0.000 1.045 236 I CA -1.481 59.812 61.300 -0.011 0.000 1.106 236 I CB 2.385 40.386 38.000 0.002 0.000 1.216 236 I HN 0.030 nan 8.210 nan 0.000 0.459 237 P HA -0.010 nan 4.420 nan 0.000 0.229 237 P C 1.225 178.531 177.300 0.010 0.000 1.160 237 P CA 0.721 63.823 63.100 0.004 0.000 0.777 237 P CB 0.297 32.000 31.700 0.004 0.000 0.814 238 S N -0.621 115.088 115.700 0.015 0.000 2.400 238 S HA -0.131 4.338 4.470 -0.000 0.000 0.232 238 S C 1.694 176.305 174.600 0.018 0.000 1.025 238 S CA 1.937 60.149 58.200 0.020 0.000 0.993 238 S CB -1.530 61.686 63.200 0.027 0.000 0.808 238 S HN 0.363 nan 8.310 nan 0.000 0.478 239 T N -0.534 114.028 114.554 0.014 0.000 3.206 239 T HA 0.304 4.654 4.350 -0.000 0.000 0.253 239 T C 0.019 174.724 174.700 0.008 0.000 1.042 239 T CA -0.424 61.682 62.100 0.011 0.000 0.931 239 T CB -0.328 68.542 68.868 0.003 0.000 1.029 239 T HN 0.095 nan 8.240 nan 0.000 0.564 240 K N 1.179 121.584 120.400 0.008 0.000 2.339 240 K HA 0.477 4.796 4.320 -0.000 0.000 0.286 240 K C 1.331 177.936 176.600 0.010 0.000 1.050 240 K CA 0.536 56.827 56.287 0.007 0.000 0.956 240 K CB 0.536 33.040 32.500 0.006 0.000 0.990 240 K HN 0.305 nan 8.250 nan 0.000 0.475 241 G N 2.701 111.506 108.800 0.008 0.000 2.184 241 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.264 241 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.264 241 G C 0.791 175.700 174.900 0.015 0.000 0.975 241 G CA 0.579 45.686 45.100 0.011 0.000 0.642 241 G HN 0.648 nan 8.290 nan 0.000 0.536 242 K N -1.288 119.122 120.400 0.017 0.000 2.335 242 K HA 0.445 4.765 4.320 -0.000 0.000 0.195 242 K C 0.485 177.100 176.600 0.024 0.000 1.058 242 K CA 0.424 56.725 56.287 0.024 0.000 0.988 242 K CB 0.545 33.062 32.500 0.028 0.000 0.880 242 K HN 0.364 nan 8.250 nan 0.000 0.513 243 L N 0.179 121.411 121.223 0.015 0.000 2.408 243 L HA 0.470 4.810 4.340 -0.000 0.000 0.268 243 L C -0.901 175.973 176.870 0.006 0.000 0.986 243 L CA -0.010 54.837 54.840 0.012 0.000 0.820 243 L CB 2.414 44.475 42.059 0.004 0.000 1.303 243 L HN -0.141 nan 8.230 nan 0.000 0.411 244 T N 2.134 116.691 114.554 0.006 0.000 2.739 244 T HA 0.907 5.257 4.350 -0.000 0.000 0.303 244 T C -0.933 173.767 174.700 -0.001 0.000 1.389 244 T CA -0.039 62.060 62.100 -0.001 0.000 1.001 244 T CB 1.488 70.355 68.868 -0.002 0.000 1.436 244 T HN 1.148 nan 8.240 nan 0.000 0.500 245 G N 0.867 109.660 108.800 -0.011 0.000 2.495 245 G HA2 0.611 4.571 3.960 -0.000 0.000 0.294 245 G HA3 0.611 4.571 3.960 -0.000 0.000 0.294 245 G C -1.252 173.622 174.900 -0.043 0.000 1.397 245 G CA -0.298 44.794 45.100 -0.015 0.000 0.790 245 G HN 0.969 nan 8.290 nan 0.000 0.486 246 M N -1.389 118.174 119.600 -0.061 0.000 2.812 246 M HA 0.910 5.390 4.480 -0.000 0.000 0.285 246 M C -0.729 175.477 176.300 -0.157 0.000 1.216 246 M CA -0.954 54.264 55.300 -0.136 0.000 0.749 246 M CB 1.967 34.446 32.600 -0.202 0.000 1.756 246 M HN 0.804 nan 8.290 nan 0.000 0.439 247 S N -0.418 115.108 115.700 -0.289 0.000 2.541 247 S HA 0.793 5.263 4.470 -0.000 0.000 0.280 247 S C -2.097 172.226 174.600 -0.462 0.000 1.112 247 S CA -0.560 57.497 58.200 -0.238 0.000 0.925 247 S CB 1.250 64.342 63.200 -0.180 0.000 1.067 247 S HN 0.525 nan 8.310 nan 0.000 0.479 248 F N 3.505 123.478 119.950 0.038 0.000 2.460 248 F HA 0.525 5.052 4.527 -0.000 0.000 0.341 248 F C 0.591 176.434 175.800 0.072 0.000 1.130 248 F CA -0.748 57.279 58.000 0.045 0.000 0.962 248 F CB 1.506 40.529 39.000 0.038 0.000 1.171 248 F HN 0.333 nan 8.300 nan 0.000 0.436 249 R N 3.708 124.334 120.500 0.211 0.000 2.205 249 R HA 0.447 4.787 4.340 -0.000 0.000 0.342 249 R C -0.462 175.972 176.300 0.223 0.000 1.058 249 R CA -0.371 55.853 56.100 0.206 0.000 0.904 249 R CB 0.998 31.394 30.300 0.160 0.000 1.089 249 R HN 0.523 nan 8.270 nan 0.000 0.471 250 V N 0.696 120.736 119.914 0.211 0.000 2.966 250 V HA 0.480 4.600 4.120 -0.000 0.000 0.317 250 V C -2.100 174.130 176.094 0.227 0.000 1.070 250 V CA -2.543 59.865 62.300 0.180 0.000 1.008 250 V CB 1.814 33.710 31.823 0.121 0.000 1.070 250 V HN 0.392 nan 8.190 nan 0.000 0.457 251 P HA 0.088 nan 4.420 nan 0.000 0.299 251 P C 0.076 177.484 177.300 0.180 0.000 1.515 251 P CA 0.644 63.934 63.100 0.318 0.000 0.770 251 P CB -0.983 30.838 31.700 0.202 0.000 1.614 252 T N -3.630 110.887 114.554 -0.062 0.000 2.859 252 T HA 0.370 4.719 4.350 -0.000 0.000 0.281 252 T C -1.955 172.354 174.700 -0.650 0.000 1.005 252 T CA -2.408 59.556 62.100 -0.228 0.000 1.025 252 T CB 2.098 70.882 68.868 -0.139 0.000 0.977 252 T HN -0.116 nan 8.240 nan 0.000 0.458 253 P HA 0.206 nan 4.420 nan 0.000 0.240 253 P C -0.296 176.774 177.300 -0.384 0.000 1.190 253 P CA 0.669 63.345 63.100 -0.706 0.000 0.781 253 P CB 0.242 31.759 31.700 -0.305 0.000 0.931 254 D N -1.919 118.308 120.400 -0.289 0.000 2.683 254 D HA 0.375 5.015 4.640 -0.000 0.000 0.246 254 D C -1.465 174.726 176.300 -0.182 0.000 1.238 254 D CA -0.328 53.556 54.000 -0.194 0.000 0.759 254 D CB 1.499 42.227 40.800 -0.120 0.000 1.349 254 D HN -0.254 nan 8.370 nan 0.000 0.426 255 V N 0.386 120.190 119.914 -0.183 0.000 3.417 255 V HA 0.093 4.213 4.120 -0.000 0.000 0.490 255 V C -0.634 175.252 176.094 -0.346 0.000 0.682 255 V CA 0.216 62.404 62.300 -0.187 0.000 2.037 255 V CB -0.779 31.020 31.823 -0.041 0.000 2.479 255 V HN 0.702 nan 8.190 nan 0.000 0.504 256 S N 1.426 116.766 115.700 -0.599 0.000 2.618 256 S HA 0.896 5.366 4.470 -0.000 0.000 0.277 256 S C -0.755 173.472 174.600 -0.621 0.000 1.138 256 S CA -0.203 57.554 58.200 -0.740 0.000 0.844 256 S CB 2.459 64.890 63.200 -1.282 0.000 1.127 256 S HN 1.764 nan 8.310 nan 0.000 0.474 257 V N 1.434 121.119 119.914 -0.383 0.000 2.760 257 V HA 0.651 4.771 4.120 -0.000 0.000 0.309 257 V C -1.370 174.661 176.094 -0.105 0.000 1.077 257 V CA -0.543 61.524 62.300 -0.388 0.000 0.910 257 V CB 1.938 33.091 31.823 -1.116 0.000 1.008 257 V HN 0.715 nan 8.190 nan 0.000 0.424 258 V N 5.332 125.244 119.914 -0.004 0.000 2.385 258 V HA 0.378 4.498 4.120 -0.000 0.000 0.269 258 V C -0.286 175.775 176.094 -0.055 0.000 1.043 258 V CA -0.211 62.107 62.300 0.029 0.000 0.906 258 V CB 1.398 33.246 31.823 0.042 0.000 0.995 258 V HN 0.955 nan 8.190 nan 0.000 0.467 259 D N 4.994 125.381 120.400 -0.020 0.000 2.392 259 D HA 0.416 5.055 4.640 -0.000 0.000 0.228 259 D C -0.854 175.467 176.300 0.035 0.000 1.074 259 D CA -0.351 53.642 54.000 -0.011 0.000 0.838 259 D CB 1.440 42.236 40.800 -0.008 0.000 1.067 259 D HN 0.376 nan 8.370 nan 0.000 0.511 260 L N 3.730 124.989 121.223 0.060 0.000 2.298 260 L HA 0.559 4.899 4.340 -0.000 0.000 0.284 260 L C -0.905 176.057 176.870 0.154 0.000 1.013 260 L CA -0.146 54.752 54.840 0.097 0.000 0.824 260 L CB 1.775 43.887 42.059 0.088 0.000 1.221 260 L HN 0.268 nan 8.230 nan 0.000 0.418 261 T N 6.574 121.181 114.554 0.089 0.000 2.756 261 T HA 0.635 4.985 4.350 -0.000 0.000 0.290 261 T C -0.690 173.985 174.700 -0.043 0.000 0.985 261 T CA -0.057 62.025 62.100 -0.031 0.000 0.955 261 T CB 0.253 69.059 68.868 -0.103 0.000 0.930 261 T HN 0.454 nan 8.240 nan 0.000 0.451 262 F N 0.574 120.359 119.950 -0.276 0.000 2.629 262 F HA 0.799 5.326 4.527 -0.000 0.000 0.316 262 F C -0.671 174.949 175.800 -0.300 0.000 1.081 262 F CA -1.741 56.121 58.000 -0.230 0.000 0.954 262 F CB 1.605 40.562 39.000 -0.070 0.000 1.337 262 F HN 0.320 nan 8.300 nan 0.000 0.474 263 R N 1.948 122.382 120.500 -0.110 0.000 2.437 263 R HA 0.789 5.129 4.340 -0.000 0.000 0.310 263 R C -0.593 175.806 176.300 0.164 0.000 0.955 263 R CA -0.793 55.232 56.100 -0.125 0.000 0.851 263 R CB 1.576 31.858 30.300 -0.030 0.000 1.161 263 R HN 1.106 nan 8.270 nan 0.000 0.446 264 A N 2.306 125.254 122.820 0.212 0.000 2.346 264 A HA 0.147 4.466 4.320 -0.000 0.000 0.252 264 A C 0.846 178.570 177.584 0.233 0.000 1.089 264 A CA -0.140 52.115 52.037 0.363 0.000 0.797 264 A CB 0.779 20.060 19.000 0.468 0.000 1.047 264 A HN 0.826 nan 8.150 nan 0.000 0.494 265 T N -0.171 114.519 114.554 0.226 0.000 3.067 265 T HA 0.098 4.448 4.350 -0.000 0.000 0.261 265 T C 0.737 175.513 174.700 0.128 0.000 1.110 265 T CA 1.127 63.316 62.100 0.148 0.000 1.113 265 T CB -0.365 68.579 68.868 0.126 0.000 0.917 265 T HN 0.790 nan 8.240 nan 0.000 0.499 266 R N 0.082 120.681 120.500 0.166 0.000 2.774 266 R HA 0.493 4.833 4.340 -0.000 0.000 0.272 266 R C -1.904 174.506 176.300 0.184 0.000 1.000 266 R CA -0.981 55.202 56.100 0.138 0.000 0.906 266 R CB 0.921 31.282 30.300 0.101 0.000 1.227 266 R HN -0.173 nan 8.270 nan 0.000 0.468 267 D N 1.177 121.663 120.400 0.143 0.000 2.417 267 D HA 0.189 4.828 4.640 -0.000 0.000 0.250 267 D C -0.314 176.106 176.300 0.200 0.000 1.166 267 D CA 0.768 54.864 54.000 0.160 0.000 0.881 267 D CB 1.726 42.589 40.800 0.106 0.000 1.164 267 D HN 0.528 nan 8.370 nan 0.000 0.467 268 T N -0.317 114.402 114.554 0.274 0.000 2.598 268 T HA 0.577 4.927 4.350 -0.000 0.000 0.289 268 T C -1.356 173.502 174.700 0.264 0.000 1.056 268 T CA -0.483 61.779 62.100 0.270 0.000 1.088 268 T CB 1.116 70.206 68.868 0.371 0.000 1.519 268 T HN 0.363 nan 8.240 nan 0.000 0.488 269 S N 0.030 115.803 115.700 0.122 0.000 2.564 269 S HA 0.520 4.990 4.470 -0.000 0.000 0.274 269 S C 0.618 175.112 174.600 -0.176 0.000 1.124 269 S CA -0.614 57.648 58.200 0.103 0.000 0.869 269 S CB 1.302 64.553 63.200 0.084 0.000 1.105 269 S HN 0.678 nan 8.310 nan 0.000 0.472 270 I N 1.585 122.092 120.570 -0.104 0.000 2.567 270 I HA -0.062 4.107 4.170 -0.000 0.000 0.257 270 I C 2.064 178.087 176.117 -0.156 0.000 1.184 270 I CA 1.675 62.818 61.300 -0.262 0.000 1.451 270 I CB -0.535 37.471 38.000 0.010 0.000 1.089 270 I HN 0.782 nan 8.210 nan 0.000 0.441 271 Q N 0.148 119.907 119.800 -0.067 0.000 2.123 271 Q HA -0.159 4.181 4.340 -0.000 0.000 0.199 271 Q C 2.189 178.153 176.000 -0.060 0.000 0.966 271 Q CA 1.592 57.372 55.803 -0.038 0.000 0.845 271 Q CB -0.302 28.436 28.738 -0.000 0.000 0.907 271 Q HN 0.568 nan 8.270 nan 0.000 0.439 272 E N 0.117 120.279 120.200 -0.063 0.000 2.031 272 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 272 E C 1.827 178.365 176.600 -0.104 0.000 0.994 272 E CA 0.940 57.336 56.400 -0.006 0.000 0.800 272 E CB -0.081 29.679 29.700 0.101 0.000 0.752 272 E HN 0.321 nan 8.360 nan 0.000 0.447 273 I N 1.064 121.381 120.570 -0.421 0.000 2.208 273 I HA -0.277 3.892 4.170 -0.000 0.000 0.245 273 I C 2.254 178.145 176.117 -0.377 0.000 1.097 273 I CA 1.465 62.352 61.300 -0.688 0.000 1.363 273 I CB -0.253 37.250 38.000 -0.829 0.000 1.051 273 I HN 0.173 nan 8.210 nan 0.000 0.413 274 D N 0.927 121.194 120.400 -0.222 0.000 2.144 274 D HA -0.196 4.444 4.640 -0.000 0.000 0.199 274 D C 2.159 178.350 176.300 -0.180 0.000 0.984 274 D CA 1.491 55.418 54.000 -0.122 0.000 0.834 274 D CB 0.128 40.930 40.800 0.004 0.000 0.955 274 D HN 0.182 nan 8.370 nan 0.000 0.465 275 K N 0.009 120.330 120.400 -0.132 0.000 2.025 275 K HA -0.034 4.286 4.320 -0.000 0.000 0.207 275 K C 2.287 178.810 176.600 -0.128 0.000 1.049 275 K CA 1.041 57.258 56.287 -0.117 0.000 0.933 275 K CB -0.239 32.233 32.500 -0.046 0.000 0.714 275 K HN 0.129 nan 8.250 nan 0.000 0.438 276 A N 1.683 124.464 122.820 -0.064 0.000 1.917 276 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 276 A C 2.139 179.627 177.584 -0.161 0.000 1.182 276 A CA 1.577 53.603 52.037 -0.019 0.000 0.633 276 A CB -0.735 18.379 19.000 0.190 0.000 0.819 276 A HN 0.217 nan 8.150 nan 0.000 0.448 277 I N -1.002 119.379 120.570 -0.314 0.000 2.353 277 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 277 I C 2.442 178.324 176.117 -0.391 0.000 1.119 277 I CA 1.406 62.440 61.300 -0.445 0.000 1.417 277 I CB -0.255 37.230 38.000 -0.858 0.000 1.078 277 I HN 0.303 nan 8.210 nan 0.000 0.421 278 K N 0.709 120.836 120.400 -0.454 0.000 2.097 278 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 278 K C 2.192 178.629 176.600 -0.272 0.000 1.050 278 K CA 1.061 56.980 56.287 -0.613 0.000 0.938 278 K CB -0.083 31.928 32.500 -0.814 0.000 0.718 278 K HN 0.169 nan 8.250 nan 0.000 0.442 279 K N 0.862 121.145 120.400 -0.195 0.000 2.002 279 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 279 K C 2.170 178.696 176.600 -0.123 0.000 1.048 279 K CA 1.350 57.577 56.287 -0.099 0.000 0.930 279 K CB -0.129 32.337 32.500 -0.057 0.000 0.714 279 K HN 0.115 nan 8.250 nan 0.000 0.438 280 A N 1.078 123.755 122.820 -0.238 0.000 1.940 280 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 280 A C 2.280 179.654 177.584 -0.351 0.000 1.176 280 A CA 1.995 53.718 52.037 -0.523 0.000 0.631 280 A CB -0.709 17.905 19.000 -0.644 0.000 0.814 280 A HN 0.476 nan 8.150 nan 0.000 0.446 281 A N -1.016 121.713 122.820 -0.153 0.000 1.972 281 A HA -0.196 4.123 4.320 -0.000 0.000 0.219 281 A C 2.069 179.684 177.584 0.050 0.000 1.169 281 A CA 1.689 53.738 52.037 0.020 0.000 0.635 281 A CB -0.401 18.765 19.000 0.278 0.000 0.810 281 A HN 0.682 nan 8.150 nan 0.000 0.446 282 Q N -1.273 118.550 119.800 0.037 0.000 2.376 282 Q HA 0.008 4.348 4.340 -0.000 0.000 0.206 282 Q C 1.787 177.804 176.000 0.028 0.000 0.921 282 Q CA 1.270 57.109 55.803 0.059 0.000 0.911 282 Q CB 0.275 29.062 28.738 0.082 0.000 1.032 282 Q HN 0.883 nan 8.270 nan 0.000 0.510 283 T N -1.980 112.571 114.554 -0.005 0.000 3.422 283 T HA -0.046 4.304 4.350 -0.000 0.000 0.192 283 T C 1.567 176.317 174.700 0.083 0.000 0.857 283 T CA 0.187 62.322 62.100 0.058 0.000 1.400 283 T CB -0.998 67.944 68.868 0.124 0.000 1.864 283 T HN 0.258 nan 8.240 nan 0.000 0.415 284 Y N 0.799 121.103 120.300 0.007 0.000 2.516 284 Y HA 0.444 4.994 4.550 -0.000 0.000 0.291 284 Y C 1.918 177.834 175.900 0.027 0.000 1.131 284 Y CA 0.086 58.193 58.100 0.012 0.000 1.281 284 Y CB -0.648 37.813 38.460 0.002 0.000 1.013 284 Y HN 0.050 nan 8.280 nan 0.000 0.554 285 M N 1.086 120.542 119.600 -0.240 0.000 2.383 285 M HA 0.147 4.627 4.480 -0.000 0.000 0.247 285 M C 0.341 176.613 176.300 -0.046 0.000 1.117 285 M CA -0.214 55.011 55.300 -0.125 0.000 0.995 285 M CB -0.536 31.913 32.600 -0.253 0.000 1.480 285 M HN 0.176 nan 8.290 nan 0.000 0.485 286 K N 0.938 121.325 120.400 -0.022 0.000 2.511 286 K HA 0.151 4.470 4.320 -0.000 0.000 0.280 286 K C 1.171 177.783 176.600 0.021 0.000 1.008 286 K CA 1.329 57.622 56.287 0.010 0.000 1.050 286 K CB 0.216 32.730 32.500 0.024 0.000 0.889 286 K HN 0.510 nan 8.250 nan 0.000 0.484 287 G N 3.658 112.474 108.800 0.027 0.000 2.241 287 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.244 287 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.244 287 G C 0.537 175.456 174.900 0.031 0.000 0.998 287 G CA 0.226 45.343 45.100 0.029 0.000 0.621 287 G HN 0.534 nan 8.290 nan 0.000 0.519 288 I N -0.183 120.403 120.570 0.028 0.000 3.132 288 I HA 0.422 4.592 4.170 -0.000 0.000 0.255 288 I C 1.360 177.502 176.117 0.041 0.000 1.118 288 I CA 0.296 61.612 61.300 0.027 0.000 1.463 288 I CB -0.715 37.294 38.000 0.015 0.000 1.356 288 I HN 0.163 nan 8.210 nan 0.000 0.463 289 L N 1.382 122.625 121.223 0.032 0.000 2.275 289 L HA 0.585 4.925 4.340 -0.000 0.000 0.288 289 L C 0.088 177.017 176.870 0.099 0.000 1.046 289 L CA -0.206 54.665 54.840 0.051 0.000 0.805 289 L CB 1.374 43.426 42.059 -0.011 0.000 1.193 289 L HN 0.164 nan 8.230 nan 0.000 0.426 290 G N 2.894 111.791 108.800 0.162 0.000 3.013 290 G HA2 0.686 4.645 3.960 -0.000 0.000 0.278 290 G HA3 0.686 4.645 3.960 -0.000 0.000 0.278 290 G C -1.459 173.661 174.900 0.367 0.000 1.353 290 G CA -0.508 44.707 45.100 0.193 0.000 1.043 290 G HN 0.535 nan 8.290 nan 0.000 0.523 291 F N -2.125 117.932 119.950 0.178 0.000 2.664 291 F HA 0.862 5.388 4.527 -0.000 0.000 0.317 291 F C -0.585 175.329 175.800 0.190 0.000 1.108 291 F CA -1.279 56.876 58.000 0.259 0.000 0.957 291 F CB 1.911 41.112 39.000 0.334 0.000 1.365 291 F HN 0.644 nan 8.300 nan 0.000 0.475 292 T N -0.382 114.331 114.554 0.265 0.000 2.900 292 T HA 0.344 4.694 4.350 -0.000 0.000 0.295 292 T C -0.713 174.117 174.700 0.217 0.000 1.044 292 T CA -0.444 61.712 62.100 0.093 0.000 0.995 292 T CB 1.554 70.487 68.868 0.107 0.000 1.072 292 T HN 0.760 nan 8.240 nan 0.000 0.473 293 D N 1.960 122.437 120.400 0.128 0.000 2.407 293 D HA 0.178 4.817 4.640 -0.000 0.000 0.208 293 D C 0.274 176.614 176.300 0.067 0.000 1.083 293 D CA 0.256 54.343 54.000 0.144 0.000 0.844 293 D CB 0.885 41.775 40.800 0.149 0.000 0.967 293 D HN 0.631 nan 8.370 nan 0.000 0.506 294 E N 0.925 121.140 120.200 0.025 0.000 2.280 294 E HA 0.145 4.495 4.350 -0.000 0.000 0.264 294 E C 0.084 176.691 176.600 0.012 0.000 1.064 294 E CA -0.493 55.902 56.400 -0.008 0.000 0.900 294 E CB 1.107 30.767 29.700 -0.067 0.000 1.123 294 E HN -0.134 nan 8.360 nan 0.000 0.418 295 E N 1.747 121.944 120.200 -0.005 0.000 2.467 295 E HA 0.096 4.446 4.350 -0.000 0.000 0.321 295 E C -0.408 176.178 176.600 -0.023 0.000 1.388 295 E CA 0.135 56.540 56.400 0.009 0.000 1.508 295 E CB -0.613 29.088 29.700 0.001 0.000 1.250 295 E HN 0.288 nan 8.360 nan 0.000 0.500 296 L N 0.402 121.603 121.223 -0.036 0.000 2.399 296 L HA 0.418 4.757 4.340 -0.000 0.000 0.265 296 L C 0.702 177.491 176.870 -0.135 0.000 1.089 296 L CA -0.973 53.771 54.840 -0.160 0.000 0.802 296 L CB 1.043 42.895 42.059 -0.345 0.000 1.180 296 L HN -0.009 nan 8.230 nan 0.000 0.454 297 V N -2.112 117.661 119.914 -0.236 0.000 3.204 297 V HA 0.414 4.534 4.120 -0.000 0.000 0.316 297 V C 1.085 176.904 176.094 -0.459 0.000 1.160 297 V CA 0.039 62.202 62.300 -0.229 0.000 1.044 297 V CB 1.411 33.182 31.823 -0.085 0.000 1.136 297 V HN 0.893 nan 8.190 nan 0.000 0.455 298 S N 0.701 116.188 115.700 -0.356 0.000 2.387 298 S HA -0.180 4.290 4.470 -0.000 0.000 0.230 298 S C 1.824 176.351 174.600 -0.123 0.000 1.035 298 S CA 2.119 60.172 58.200 -0.244 0.000 1.014 298 S CB -0.972 62.270 63.200 0.071 0.000 0.836 298 S HN 1.804 nan 8.310 nan 0.000 0.466 299 A N 1.293 124.020 122.820 -0.155 0.000 2.168 299 A HA 0.026 4.345 4.320 -0.000 0.000 0.215 299 A C 1.678 179.121 177.584 -0.235 0.000 1.152 299 A CA 1.208 53.146 52.037 -0.166 0.000 0.716 299 A CB -0.486 18.423 19.000 -0.153 0.000 0.794 299 A HN 0.613 nan 8.150 nan 0.000 0.465 300 D N -0.952 119.235 120.400 -0.355 0.000 2.347 300 D HA -0.001 4.639 4.640 -0.000 0.000 0.215 300 D C 0.455 176.320 176.300 -0.725 0.000 0.976 300 D CA 0.698 54.363 54.000 -0.559 0.000 0.884 300 D CB -0.175 40.180 40.800 -0.741 0.000 0.915 300 D HN 0.575 nan 8.370 nan 0.000 0.526 301 F N 0.530 120.294 119.950 -0.310 0.000 2.693 301 F HA 0.265 4.792 4.527 -0.000 0.000 0.303 301 F C 1.088 176.778 175.800 -0.184 0.000 1.097 301 F CA -0.406 57.462 58.000 -0.220 0.000 1.330 301 F CB 0.048 38.935 39.000 -0.188 0.000 1.067 301 F HN -0.248 nan 8.300 nan 0.000 0.565 302 I N 1.582 122.082 120.570 -0.117 0.000 2.618 302 I HA -0.086 4.083 4.170 -0.000 0.000 0.284 302 I C 0.239 176.170 176.117 -0.311 0.000 1.146 302 I CA 0.270 61.446 61.300 -0.207 0.000 1.425 302 I CB 0.134 37.963 38.000 -0.285 0.000 1.383 302 I HN 0.273 nan 8.210 nan 0.000 0.562 303 N N 2.960 121.357 118.700 -0.505 0.000 2.747 303 N HA -0.204 4.535 4.740 -0.000 0.000 0.249 303 N C -0.491 174.780 175.510 -0.398 0.000 1.107 303 N CA 0.781 53.210 53.050 -1.034 0.000 0.707 303 N CB -1.319 36.648 38.487 -0.866 0.000 1.054 303 N HN 0.600 nan 8.380 nan 0.000 0.555 304 D N 0.771 121.120 120.400 -0.085 0.000 2.373 304 D HA 0.158 4.798 4.640 -0.000 0.000 0.227 304 D C 0.933 177.390 176.300 0.262 0.000 1.091 304 D CA -0.410 53.651 54.000 0.101 0.000 0.840 304 D CB 0.258 41.147 40.800 0.148 0.000 1.060 304 D HN 0.372 nan 8.370 nan 0.000 0.502 305 N N 3.016 121.859 118.700 0.239 0.000 2.521 305 N HA -0.067 4.673 4.740 -0.000 0.000 0.188 305 N C 0.195 175.756 175.510 0.084 0.000 1.146 305 N CA -0.316 52.796 53.050 0.104 0.000 0.893 305 N CB 0.375 38.692 38.487 -0.284 0.000 0.975 305 N HN 0.040 nan 8.380 nan 0.000 0.451 306 R N 0.980 121.552 120.500 0.120 0.000 2.679 306 R HA 0.112 4.452 4.340 -0.000 0.000 0.268 306 R C 1.160 177.541 176.300 0.136 0.000 1.044 306 R CA 0.074 56.241 56.100 0.112 0.000 1.105 306 R CB 0.492 30.870 30.300 0.129 0.000 0.989 306 R HN 0.050 nan 8.270 nan 0.000 0.447 307 S N -0.198 115.561 115.700 0.098 0.000 2.453 307 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 307 S C 0.391 175.040 174.600 0.081 0.000 1.005 307 S CA 0.970 59.224 58.200 0.090 0.000 0.949 307 S CB 0.104 63.327 63.200 0.039 0.000 0.774 307 S HN 0.550 nan 8.310 nan 0.000 0.510 308 S N 0.580 116.341 115.700 0.102 0.000 2.614 308 S HA 0.361 4.830 4.470 -0.000 0.000 0.259 308 S C -1.227 173.475 174.600 0.171 0.000 1.118 308 S CA -0.643 57.617 58.200 0.100 0.000 1.065 308 S CB 1.321 64.543 63.200 0.037 0.000 1.121 308 S HN 0.136 nan 8.310 nan 0.000 0.458 309 V N 7.236 127.285 119.914 0.226 0.000 2.289 309 V HA 0.544 4.664 4.120 -0.000 0.000 0.272 309 V C -0.629 175.679 176.094 0.357 0.000 1.026 309 V CA -0.633 61.848 62.300 0.301 0.000 0.807 309 V CB 0.370 32.397 31.823 0.341 0.000 1.044 309 V HN 0.905 nan 8.190 nan 0.000 0.443 310 Y N 4.519 124.949 120.300 0.215 0.000 2.944 310 Y HA 0.049 4.598 4.550 -0.000 0.000 0.340 310 Y C 0.647 176.718 175.900 0.286 0.000 1.275 310 Y CA 0.921 59.142 58.100 0.201 0.000 1.590 310 Y CB 0.427 38.983 38.460 0.161 0.000 1.218 310 Y HN 0.803 nan 8.280 nan 0.000 0.576 311 D N 4.835 125.047 120.400 -0.313 0.000 2.441 311 D HA 0.045 4.685 4.640 -0.000 0.000 0.221 311 D C 0.980 176.965 176.300 -0.526 0.000 1.156 311 D CA 0.356 54.251 54.000 -0.175 0.000 0.896 311 D CB 1.115 41.963 40.800 0.079 0.000 1.028 311 D HN 0.758 nan 8.370 nan 0.000 0.509 312 S N 3.693 119.169 115.700 -0.374 0.000 2.365 312 S HA -0.193 4.276 4.470 -0.000 0.000 0.225 312 S C 1.663 176.219 174.600 -0.074 0.000 1.039 312 S CA 1.329 59.409 58.200 -0.200 0.000 1.033 312 S CB 0.186 63.460 63.200 0.122 0.000 0.887 312 S HN 0.459 nan 8.310 nan 0.000 0.447 313 K N 0.520 120.917 120.400 -0.005 0.000 2.031 313 K HA 0.124 4.444 4.320 -0.000 0.000 0.205 313 K C 2.467 179.072 176.600 0.009 0.000 1.049 313 K CA 0.971 57.270 56.287 0.020 0.000 0.939 313 K CB -0.416 32.110 32.500 0.042 0.000 0.717 313 K HN 0.416 nan 8.250 nan 0.000 0.438 314 A N 0.972 123.798 122.820 0.010 0.000 1.978 314 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 314 A C 2.098 179.672 177.584 -0.017 0.000 1.170 314 A CA 2.046 54.089 52.037 0.010 0.000 0.636 314 A CB -0.784 18.230 19.000 0.024 0.000 0.810 314 A HN 0.262 nan 8.150 nan 0.000 0.448 315 T N -0.088 114.430 114.554 -0.061 0.000 2.894 315 T HA 0.066 4.416 4.350 -0.000 0.000 0.258 315 T C 1.780 176.498 174.700 0.031 0.000 1.043 315 T CA 1.102 63.192 62.100 -0.017 0.000 1.141 315 T CB -0.258 68.588 68.868 -0.038 0.000 0.873 315 T HN 0.350 nan 8.240 nan 0.000 0.449 316 L N 0.833 122.070 121.223 0.024 0.000 2.141 316 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 316 L C 2.635 179.529 176.870 0.040 0.000 1.094 316 L CA 1.227 56.092 54.840 0.041 0.000 0.763 316 L CB -0.447 41.635 42.059 0.038 0.000 0.908 316 L HN 0.320 nan 8.230 nan 0.000 0.437 317 Q N -0.619 119.200 119.800 0.032 0.000 2.389 317 Q HA 0.007 4.347 4.340 -0.000 0.000 0.204 317 Q C 0.580 176.600 176.000 0.033 0.000 0.944 317 Q CA 0.454 56.276 55.803 0.032 0.000 0.908 317 Q CB 0.286 29.040 28.738 0.028 0.000 1.002 317 Q HN 0.416 nan 8.270 nan 0.000 0.493 318 N N 0.702 119.424 118.700 0.037 0.000 2.401 318 N HA 0.153 4.893 4.740 -0.000 0.000 0.264 318 N C -0.872 174.671 175.510 0.056 0.000 1.238 318 N CA 0.055 53.128 53.050 0.039 0.000 0.889 318 N CB 0.533 39.038 38.487 0.030 0.000 1.196 318 N HN 0.152 nan 8.380 nan 0.000 0.511 319 N N 0.413 119.154 118.700 0.069 0.000 2.362 319 N HA 0.397 5.136 4.740 -0.000 0.000 0.299 319 N C -0.371 175.180 175.510 0.068 0.000 1.170 319 N CA -0.507 52.599 53.050 0.094 0.000 0.825 319 N CB 2.257 40.837 38.487 0.155 0.000 1.299 319 N HN -0.006 nan 8.380 nan 0.000 0.502 320 L N 3.045 124.298 121.223 0.051 0.000 2.455 320 L HA 0.129 4.468 4.340 -0.000 0.000 0.272 320 L C -0.729 176.160 176.870 0.032 0.000 1.174 320 L CA -1.003 53.847 54.840 0.016 0.000 0.869 320 L CB 0.587 42.629 42.059 -0.029 0.000 1.130 320 L HN 0.453 nan 8.230 nan 0.000 0.474 321 P HA -0.096 nan 4.420 nan 0.000 0.220 321 P C 0.949 178.272 177.300 0.037 0.000 1.148 321 P CA 1.074 64.195 63.100 0.034 0.000 0.803 321 P CB 0.338 32.051 31.700 0.021 0.000 0.782 322 G N -0.751 108.062 108.800 0.020 0.000 3.277 322 G HA2 0.039 3.998 3.960 -0.000 0.000 0.243 322 G HA3 0.039 3.998 3.960 -0.000 0.000 0.243 322 G C 0.289 175.203 174.900 0.023 0.000 1.107 322 G CA -0.042 45.072 45.100 0.022 0.000 0.771 322 G HN 0.167 nan 8.290 nan 0.000 0.544 323 E N 0.723 120.933 120.200 0.017 0.000 2.373 323 E HA 0.325 4.675 4.350 -0.000 0.000 0.267 323 E C 1.085 177.714 176.600 0.047 0.000 1.032 323 E CA 0.184 56.554 56.400 -0.050 0.000 0.889 323 E CB 0.840 30.429 29.700 -0.185 0.000 0.984 323 E HN 0.180 nan 8.360 nan 0.000 0.425 324 K N 3.004 123.390 120.400 -0.023 0.000 2.435 324 K HA 0.229 4.549 4.320 -0.000 0.000 0.199 324 K C 1.016 177.679 176.600 0.105 0.000 1.153 324 K CA -0.169 56.200 56.287 0.136 0.000 0.974 324 K CB 0.842 33.398 32.500 0.094 0.000 0.997 324 K HN 0.219 nan 8.250 nan 0.000 0.547 325 R N -0.419 119.924 120.500 -0.262 0.000 2.428 325 R HA 0.181 4.521 4.340 -0.000 0.000 0.193 325 R C -0.003 175.893 176.300 -0.674 0.000 0.852 325 R CA 0.092 56.048 56.100 -0.240 0.000 1.055 325 R CB -0.066 30.203 30.300 -0.053 0.000 1.343 325 R HN -0.027 nan 8.270 nan 0.000 0.655 326 F N 2.309 121.693 119.950 -0.943 0.000 2.368 326 F HA 0.407 4.934 4.527 -0.000 0.000 0.362 326 F C -0.786 174.415 175.800 -0.999 0.000 1.137 326 F CA -0.855 56.677 58.000 -0.780 0.000 1.161 326 F CB 0.112 38.857 39.000 -0.425 0.000 1.265 326 F HN -0.232 nan 8.300 nan 0.000 0.530 327 F N 3.788 123.358 119.950 -0.632 0.000 2.598 327 F HA 0.515 5.041 4.527 -0.000 0.000 0.327 327 F C -0.320 175.232 175.800 -0.414 0.000 1.057 327 F CA -1.220 56.467 58.000 -0.522 0.000 0.957 327 F CB 1.621 40.207 39.000 -0.690 0.000 1.278 327 F HN 0.139 nan 8.300 nan 0.000 0.484 328 K N 1.070 121.527 120.400 0.096 0.000 2.270 328 K HA 0.799 5.119 4.320 -0.000 0.000 0.255 328 K C -2.039 174.676 176.600 0.192 0.000 0.936 328 K CA -0.532 55.825 56.287 0.116 0.000 0.809 328 K CB 1.866 34.418 32.500 0.087 0.000 1.131 328 K HN 0.543 nan 8.250 nan 0.000 0.427 329 V N 4.333 124.378 119.914 0.219 0.000 2.577 329 V HA 0.375 4.495 4.120 -0.000 0.000 0.303 329 V C -1.018 175.149 176.094 0.122 0.000 1.042 329 V CA -0.868 61.570 62.300 0.230 0.000 0.872 329 V CB 2.012 34.007 31.823 0.287 0.000 0.998 329 V HN 0.578 nan 8.190 nan 0.000 0.423 330 V N 3.606 123.549 119.914 0.049 0.000 2.495 330 V HA 0.761 4.880 4.120 -0.000 0.000 0.298 330 V C -0.123 175.910 176.094 -0.102 0.000 1.031 330 V CA -0.210 62.038 62.300 -0.087 0.000 0.871 330 V CB 1.973 33.698 31.823 -0.164 0.000 0.988 330 V HN 0.855 nan 8.190 nan 0.000 0.432 331 S N 3.457 119.079 115.700 -0.130 0.000 2.546 331 S HA 0.664 5.134 4.470 -0.000 0.000 0.272 331 S C -1.579 172.947 174.600 -0.122 0.000 1.140 331 S CA -0.576 57.600 58.200 -0.040 0.000 0.920 331 S CB 0.902 64.176 63.200 0.123 0.000 1.083 331 S HN 0.535 nan 8.310 nan 0.000 0.476 332 W N 3.377 124.598 121.300 -0.132 0.000 2.332 332 W HA 0.694 5.354 4.660 -0.000 0.000 0.351 332 W C -0.561 175.942 176.519 -0.027 0.000 1.195 332 W CA -0.174 56.984 57.345 -0.310 0.000 1.334 332 W CB 0.733 29.438 29.460 -1.258 0.000 1.206 332 W HN 0.666 nan 8.180 nan 0.000 0.637 333 Y N -1.027 119.272 120.300 -0.002 0.000 2.474 333 Y HA 0.247 4.796 4.550 -0.000 0.000 0.326 333 Y C -1.261 174.687 175.900 0.079 0.000 1.160 333 Y CA -2.156 55.974 58.100 0.051 0.000 1.056 333 Y CB 0.459 38.955 38.460 0.060 0.000 1.330 333 Y HN 0.328 nan 8.280 nan 0.000 0.447 334 D N 3.598 124.151 120.400 0.256 0.000 2.422 334 D HA 0.069 4.709 4.640 -0.000 0.000 0.227 334 D C 0.693 177.148 176.300 0.259 0.000 1.190 334 D CA -0.036 54.074 54.000 0.183 0.000 0.905 334 D CB 0.431 41.373 40.800 0.237 0.000 1.034 334 D HN 0.819 nan 8.370 nan 0.000 0.507 335 N N 2.845 121.620 118.700 0.126 0.000 2.513 335 N HA -0.188 4.552 4.740 -0.000 0.000 0.187 335 N C 0.684 176.328 175.510 0.222 0.000 1.056 335 N CA 0.794 53.983 53.050 0.232 0.000 0.907 335 N CB 0.183 38.684 38.487 0.023 0.000 0.954 335 N HN 0.550 nan 8.380 nan 0.000 0.445 336 E N -0.780 119.563 120.200 0.239 0.000 2.201 336 E HA 0.004 4.354 4.350 -0.000 0.000 0.193 336 E C 1.357 178.138 176.600 0.301 0.000 0.957 336 E CA 0.079 56.623 56.400 0.240 0.000 0.858 336 E CB -0.044 29.802 29.700 0.244 0.000 0.816 336 E HN 0.422 nan 8.360 nan 0.000 0.475 337 W N 0.884 122.244 121.300 0.099 0.000 2.640 337 W HA 0.211 4.871 4.660 -0.000 0.000 0.271 337 W C 1.901 178.499 176.519 0.132 0.000 1.218 337 W CA 1.180 58.563 57.345 0.065 0.000 1.382 337 W CB 0.229 29.692 29.460 0.004 0.000 1.067 337 W HN 0.015 nan 8.180 nan 0.000 0.590 338 A N 0.153 123.193 122.820 0.366 0.000 1.840 338 A HA -0.242 4.078 4.320 -0.000 0.000 0.214 338 A C 1.802 179.509 177.584 0.205 0.000 1.198 338 A CA 1.580 53.750 52.037 0.221 0.000 0.608 338 A CB -1.837 17.314 19.000 0.251 0.000 0.839 338 A HN 0.391 nan 8.150 nan 0.000 0.443 339 Y N 1.551 121.925 120.300 0.123 0.000 2.102 339 Y HA -0.305 4.244 4.550 -0.000 0.000 0.280 339 Y C 2.792 178.718 175.900 0.043 0.000 1.178 339 Y CA 2.070 60.217 58.100 0.078 0.000 1.146 339 Y CB -0.400 38.120 38.460 0.101 0.000 0.968 339 Y HN 0.312 nan 8.280 nan 0.000 0.504 340 S N -0.595 115.233 115.700 0.214 0.000 2.359 340 S HA -0.269 4.201 4.470 -0.000 0.000 0.223 340 S C 1.791 176.322 174.600 -0.115 0.000 1.039 340 S CA 1.541 59.763 58.200 0.037 0.000 1.042 340 S CB -0.674 62.528 63.200 0.003 0.000 0.915 340 S HN 0.641 nan 8.310 nan 0.000 0.439 341 H N 0.675 119.597 119.070 -0.246 0.000 2.387 341 H HA -0.017 4.539 4.556 -0.000 0.000 0.299 341 H C 2.358 177.566 175.328 -0.201 0.000 1.099 341 H CA 1.162 57.061 56.048 -0.248 0.000 1.315 341 H CB 0.058 29.672 29.762 -0.246 0.000 1.380 341 H HN 0.164 nan 8.280 nan 0.000 0.513 342 R N 0.523 120.965 120.500 -0.097 0.000 2.092 342 R HA -0.066 4.273 4.340 -0.000 0.000 0.231 342 R C 2.502 178.647 176.300 -0.258 0.000 1.119 342 R CA 0.438 56.431 56.100 -0.179 0.000 0.970 342 R CB -0.882 29.282 30.300 -0.227 0.000 0.864 342 R HN 0.178 nan 8.270 nan 0.000 0.440 343 V N 0.809 120.525 119.914 -0.329 0.000 2.287 343 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 343 V C 2.565 178.534 176.094 -0.209 0.000 1.053 343 V CA 1.655 63.786 62.300 -0.281 0.000 1.027 343 V CB -0.492 31.191 31.823 -0.234 0.000 0.646 343 V HN 0.022 nan 8.190 nan 0.000 0.447 344 V N 0.035 119.822 119.914 -0.211 0.000 2.343 344 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 344 V C 2.276 178.259 176.094 -0.186 0.000 1.051 344 V CA 2.215 64.387 62.300 -0.213 0.000 1.036 344 V CB -0.733 30.930 31.823 -0.266 0.000 0.654 344 V HN 0.538 nan 8.190 nan 0.000 0.451 345 D N -0.223 120.078 120.400 -0.164 0.000 2.123 345 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 345 D C 1.887 178.118 176.300 -0.115 0.000 0.992 345 D CA 1.226 55.152 54.000 -0.123 0.000 0.833 345 D CB -0.286 40.450 40.800 -0.107 0.000 0.954 345 D HN 0.328 nan 8.370 nan 0.000 0.455 346 L N 0.224 121.354 121.223 -0.156 0.000 2.005 346 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 346 L C 2.269 179.052 176.870 -0.145 0.000 1.072 346 L CA 1.206 55.952 54.840 -0.156 0.000 0.744 346 L CB -0.587 41.353 42.059 -0.197 0.000 0.895 346 L HN -0.105 nan 8.230 nan 0.000 0.433 347 V N 0.063 119.867 119.914 -0.185 0.000 2.317 347 V HA -0.375 3.744 4.120 -0.000 0.000 0.251 347 V C 2.777 178.685 176.094 -0.310 0.000 1.065 347 V CA 2.332 64.481 62.300 -0.250 0.000 1.049 347 V CB -0.676 31.002 31.823 -0.242 0.000 0.651 347 V HN 0.463 nan 8.190 nan 0.000 0.450 348 R N -1.733 118.636 120.500 -0.217 0.000 2.092 348 R HA -0.158 4.182 4.340 -0.000 0.000 0.231 348 R C 2.290 178.519 176.300 -0.120 0.000 1.119 348 R CA 1.894 57.880 56.100 -0.190 0.000 0.970 348 R CB -0.423 29.797 30.300 -0.134 0.000 0.864 348 R HN 0.690 nan 8.270 nan 0.000 0.440 349 Y N 1.119 121.306 120.300 -0.189 0.000 2.109 349 Y HA -0.205 4.345 4.550 -0.000 0.000 0.285 349 Y C 2.206 178.022 175.900 -0.141 0.000 1.131 349 Y CA 1.657 59.676 58.100 -0.134 0.000 1.121 349 Y CB -0.203 38.184 38.460 -0.121 0.000 0.987 349 Y HN -0.110 nan 8.280 nan 0.000 0.495 350 M N 0.208 119.764 119.600 -0.072 0.000 2.103 350 M HA -0.355 4.125 4.480 -0.000 0.000 0.255 350 M C 2.381 178.620 176.300 -0.101 0.000 1.074 350 M CA 2.143 57.287 55.300 -0.260 0.000 1.090 350 M CB -0.860 31.515 32.600 -0.375 0.000 1.325 350 M HN 0.542 nan 8.290 nan 0.000 0.403 351 A N -0.248 122.432 122.820 -0.235 0.000 1.969 351 A HA 0.078 4.398 4.320 -0.000 0.000 0.218 351 A C 2.310 179.833 177.584 -0.102 0.000 1.169 351 A CA 1.666 53.569 52.037 -0.224 0.000 0.635 351 A CB -0.659 18.003 19.000 -0.562 0.000 0.810 351 A HN 0.536 nan 8.150 nan 0.000 0.445 352 A N -0.494 122.231 122.820 -0.159 0.000 1.970 352 A HA 0.002 4.321 4.320 -0.000 0.000 0.216 352 A C 2.048 179.552 177.584 -0.134 0.000 1.170 352 A CA 1.788 53.743 52.037 -0.138 0.000 0.645 352 A CB -0.272 18.630 19.000 -0.164 0.000 0.816 352 A HN 0.438 nan 8.150 nan 0.000 0.447 353 K N -0.055 120.236 120.400 -0.183 0.000 2.103 353 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 353 K C 1.171 177.769 176.600 -0.004 0.000 1.052 353 K CA 1.460 57.673 56.287 -0.122 0.000 0.945 353 K CB -0.050 32.364 32.500 -0.142 0.000 0.722 353 K HN 0.334 nan 8.250 nan 0.000 0.443 354 D N 0.027 120.475 120.400 0.080 0.000 2.178 354 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 354 D C 1.641 177.974 176.300 0.055 0.000 0.974 354 D CA 1.223 55.285 54.000 0.104 0.000 0.841 354 D CB -0.101 40.828 40.800 0.214 0.000 0.953 354 D HN 0.300 nan 8.370 nan 0.000 0.478 355 A N 1.064 123.905 122.820 0.035 0.000 1.872 355 A HA 0.058 4.378 4.320 -0.000 0.000 0.214 355 A C 2.321 179.903 177.584 -0.002 0.000 1.187 355 A CA 1.807 53.855 52.037 0.018 0.000 0.614 355 A CB -0.745 18.257 19.000 0.003 0.000 0.826 355 A HN 0.200 nan 8.150 nan 0.000 0.442 356 A N 0.132 122.941 122.820 -0.020 0.000 1.948 356 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 356 A C 2.428 179.999 177.584 -0.022 0.000 1.177 356 A CA 2.830 54.851 52.037 -0.027 0.000 0.636 356 A CB -0.648 18.325 19.000 -0.045 0.000 0.815 356 A HN 0.925 nan 8.150 nan 0.000 0.449 357 S N -3.915 111.772 115.700 -0.021 0.000 2.655 357 S HA 0.502 4.972 4.470 -0.000 0.000 0.231 357 S C 0.572 175.164 174.600 -0.014 0.000 1.044 357 S CA 0.743 58.929 58.200 -0.023 0.000 0.910 357 S CB 0.192 63.369 63.200 -0.039 0.000 0.833 357 S HN 0.979 nan 8.310 nan 0.000 0.581 358 S N 0.000 115.696 115.700 -0.006 0.000 2.498 358 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 358 S CA 0.000 58.203 58.200 0.005 0.000 1.107 358 S CB 0.000 63.202 63.200 0.002 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517