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 1gyq_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 0.000 177.578 177.584 -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 0.352 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 0.156 63.249 63.100 -0.011 0.000 0.768 2 P CB 0.448 32.156 31.700 0.014 0.000 0.838 3 I N 3.148 123.693 120.570 -0.042 0.000 2.371 3 I HA 0.112 4.281 4.170 -0.002 0.000 0.290 3 I C 0.720 176.846 176.117 0.016 0.000 1.028 3 I CA -0.521 60.756 61.300 -0.039 0.000 1.345 3 I CB 0.618 38.495 38.000 -0.205 0.000 1.407 3 I HN 0.060 nan 8.210 nan 0.000 0.501 4 K N 7.065 127.524 120.400 0.098 0.000 2.262 4 K HA 0.436 4.755 4.320 -0.002 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 -1.056 118.871 119.914 0.022 0.000 2.864 5 V HA 0.939 5.058 4.120 -0.002 0.000 0.314 5 V C 0.045 176.103 176.094 -0.059 0.000 1.073 5 V CA -0.899 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 0.708 4.668 3.960 -0.002 0.000 0.311 6 G HA3 0.708 4.668 3.960 -0.002 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 4.473 4.170 -0.002 0.000 0.289 7 I C -0.318 175.924 176.117 0.209 0.000 0.994 7 I CA -0.747 60.609 61.300 0.092 0.000 1.158 7 I CB 1.596 39.705 38.000 0.182 0.000 1.315 7 I HN 0.488 nan 8.210 nan 0.000 0.451 8 N N 4.635 123.478 118.700 0.237 0.000 2.425 8 N HA 0.444 5.183 4.740 -0.002 0.000 0.268 8 N C 0.110 175.824 175.510 0.340 0.000 0.991 8 N CA -0.022 53.248 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 3.307 112.317 108.800 0.351 0.000 2.929 9 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.335 9 G HA3 -0.232 3.727 3.960 -0.002 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 3.744 123.821 119.950 0.212 0.000 2.509 10 F HA 0.568 5.094 4.527 -0.002 0.000 0.344 10 F C 1.034 176.911 175.800 0.128 0.000 1.197 10 F CA -0.349 57.774 58.000 0.204 0.000 1.294 10 F CB 0.068 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 2.583 111.422 108.800 0.065 0.000 3.134 11 G HA2 0.170 4.129 3.960 -0.002 0.000 0.158 11 G HA3 0.170 4.129 3.960 -0.002 0.000 0.158 11 G C 1.091 175.953 174.900 -0.064 0.000 1.334 11 G CA -0.300 44.794 45.100 -0.009 0.000 1.001 11 G HN 0.160 nan 8.290 nan 0.000 0.600 12 R N -0.490 120.011 120.500 0.003 0.000 2.070 12 R HA 0.026 4.365 4.340 -0.002 0.000 0.232 12 R C 2.469 178.790 176.300 0.035 0.000 1.138 12 R CA 0.776 56.889 56.100 0.021 0.000 0.936 12 R CB -1.058 29.281 30.300 0.065 0.000 0.839 12 R HN 0.368 nan 8.270 nan 0.000 0.429 13 I N 0.254 120.869 120.570 0.074 0.000 2.252 13 I HA -0.108 4.061 4.170 -0.002 0.000 0.245 13 I C 2.394 178.583 176.117 0.120 0.000 1.102 13 I CA 1.486 62.856 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 0.921 109.801 108.800 0.134 0.000 2.446 14 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.217 14 G HA3 -0.251 3.708 3.960 -0.002 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 -0.854 119.496 120.500 -0.250 0.000 2.189 15 R HA 0.148 4.487 4.340 -0.002 0.000 0.218 15 R C 2.423 178.740 176.300 0.028 0.000 1.074 15 R CA 0.633 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 -0.154 119.465 119.600 0.031 0.000 2.334 16 M HA -0.031 4.448 4.480 -0.002 0.000 0.266 16 M C 2.205 178.481 176.300 -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 32.285 32.600 0.018 0.000 1.380 16 M HN -0.075 nan 8.290 nan 0.000 0.440 17 V N 0.048 119.976 119.914 0.023 0.000 2.295 17 V HA -0.276 3.843 4.120 -0.002 0.000 0.246 17 V C 2.229 178.312 176.094 -0.019 0.000 1.049 17 V CA 1.744 64.024 62.300 -0.034 0.000 1.024 17 V CB -0.877 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 0.628 120.615 119.950 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 4.219 4.340 -0.002 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 28.703 28.738 0.352 0.000 0.918 19 Q HN 0.508 nan 8.270 nan 0.000 0.444 20 A N 0.582 123.173 122.820 -0.382 0.000 1.969 20 A HA -0.128 4.192 4.320 -0.002 0.000 0.218 20 A C 1.902 179.174 177.584 -0.520 0.000 1.169 20 A CA 0.883 52.485 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 -0.602 119.699 120.570 -0.448 0.000 2.202 21 I HA -0.303 3.866 4.170 -0.002 0.000 0.242 21 I C 2.312 178.184 176.117 -0.409 0.000 1.091 21 I CA 1.199 62.238 61.300 -0.435 0.000 1.368 21 I CB -0.400 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 0.272 119.304 119.300 -0.446 0.000 2.446 22 C HA -0.105 4.355 4.460 -0.002 0.000 0.279 22 C C 2.328 177.270 174.990 -0.080 0.000 1.366 22 C CA 0.356 59.209 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 0.687 121.054 120.400 -0.055 0.000 2.123 23 D HA -0.098 4.541 4.640 -0.002 0.000 0.200 23 D C 2.118 178.410 176.300 -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 0.165 4.504 4.340 -0.002 0.000 0.214 24 Q C 1.127 177.081 176.000 -0.077 0.000 0.971 24 Q CA 0.578 56.334 55.803 -0.078 0.000 0.952 24 Q CB 0.364 29.022 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 -0.291 3.668 3.960 -0.002 0.000 0.251 25 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.251 25 G C 0.634 175.470 174.900 -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 0.499 121.632 121.223 -0.150 0.000 2.265 26 L HA 0.334 4.673 4.340 -0.002 0.000 0.215 26 L C 1.663 178.395 176.870 -0.231 0.000 1.117 26 L CA 0.624 55.356 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 0.214 120.607 120.570 -0.295 0.000 2.618 27 I HA 0.358 4.527 4.170 -0.002 0.000 0.284 27 I C 1.457 177.374 176.117 -0.334 0.000 1.146 27 I CA 0.736 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 3.571 3.960 -0.002 0.000 0.264 28 G HA3 -0.388 3.571 3.960 -0.002 0.000 0.264 28 G C 0.803 175.703 174.900 0.000 0.000 0.985 28 G CA 1.251 46.306 45.100 -0.075 0.000 0.625 28 G HN 1.058 nan 8.290 nan 0.000 0.536 29 T N -4.693 109.823 114.554 -0.063 0.000 3.125 29 T HA 0.383 4.732 4.350 -0.002 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 0.287 120.434 120.200 -0.087 0.000 2.340 30 E HA 0.389 4.738 4.350 -0.002 0.000 0.198 30 E C 0.082 176.614 176.600 -0.113 0.000 0.961 30 E CA 0.193 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 1.640 122.123 120.570 -0.144 0.000 2.533 31 I HA 0.175 4.344 4.170 -0.002 0.000 0.290 31 I C -0.982 175.044 176.117 -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 39.958 38.000 -0.209 0.000 1.240 31 I HN -0.176 nan 8.210 nan 0.000 0.423 32 D N 6.070 126.436 120.400 -0.055 0.000 2.308 32 D HA 0.362 5.001 4.640 -0.002 0.000 0.242 32 D C -1.107 175.234 176.300 0.070 0.000 1.059 32 D CA -0.324 53.713 54.000 0.062 0.000 0.830 32 D CB 2.122 43.032 40.800 0.183 0.000 1.161 32 D HN 0.093 nan 8.370 nan 0.000 0.494 33 V N 5.246 125.231 119.914 0.119 0.000 2.334 33 V HA 0.112 4.231 4.120 -0.002 0.000 0.267 33 V C 1.392 177.609 176.094 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 0.578 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 0.230 4.349 4.120 -0.002 0.000 0.244 34 V C 0.975 177.117 176.094 0.081 0.000 1.039 34 V CA 1.712 64.072 62.300 0.101 0.000 1.045 34 V CB 0.171 32.058 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 5.047 4.320 -0.002 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 21.172 19.000 0.182 0.000 1.291 35 A HN 0.503 nan 8.150 nan 0.000 0.404 36 V N -1.068 118.766 119.914 -0.133 0.000 2.769 36 V HA 0.926 5.045 4.120 -0.002 0.000 0.312 36 V C -0.740 175.312 176.094 -0.070 0.000 1.061 36 V CA -0.787 61.372 62.300 -0.235 0.000 0.931 36 V CB 1.316 32.658 31.823 -0.803 0.000 1.010 36 V HN 0.886 nan 8.190 nan 0.000 0.433 37 V N 3.271 123.268 119.914 0.138 0.000 2.638 37 V HA 0.738 4.857 4.120 -0.002 0.000 0.306 37 V C -0.598 175.711 176.094 0.358 0.000 1.052 37 V CA -0.096 62.345 62.300 0.236 0.000 0.885 37 V CB 1.448 33.435 31.823 0.273 0.000 0.999 37 V HN 1.176 nan 8.190 nan 0.000 0.424 38 D N 2.571 123.203 120.400 0.387 0.000 2.713 38 D HA 0.240 4.880 4.640 -0.002 0.000 0.306 38 D C 0.605 177.082 176.300 0.295 0.000 1.299 38 D CA -0.587 53.633 54.000 0.366 0.000 0.823 38 D CB 1.925 42.987 40.800 0.437 0.000 1.353 38 D HN 0.282 nan 8.370 nan 0.000 0.447 39 M N 0.077 119.804 119.600 0.211 0.000 2.331 39 M HA -0.080 4.399 4.480 -0.002 0.000 0.260 39 M C 1.102 177.494 176.300 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 -0.680 115.161 115.700 0.234 0.000 2.638 40 S HA 0.488 4.957 4.470 -0.002 0.000 0.302 40 S C 0.597 175.426 174.600 0.383 0.000 1.096 40 S CA -0.504 57.851 58.200 0.258 0.000 0.953 40 S CB 1.584 64.922 63.200 0.230 0.000 1.107 40 S HN 0.412 nan 8.310 nan 0.000 0.503 41 T N -0.162 114.552 114.554 0.266 0.000 3.266 41 T HA 0.333 4.682 4.350 -0.002 0.000 0.278 41 T C -0.090 174.730 174.700 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 5.229 4.740 -0.002 0.000 0.233 42 N C 1.534 177.347 175.510 0.505 0.000 1.038 42 N CA -0.202 53.052 53.050 0.339 0.000 0.934 42 N CB 0.590 39.247 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 4.107 4.320 -0.002 0.000 0.220 43 A C 1.826 179.586 177.584 0.293 0.000 1.177 43 A CA 1.452 53.608 52.037 0.197 0.000 0.636 43 A CB -0.283 18.753 19.000 0.061 0.000 0.815 43 A HN 0.805 nan 8.150 nan 0.000 0.449 44 E N -2.002 118.358 120.200 0.266 0.000 2.106 44 E HA -0.189 4.160 4.350 -0.002 0.000 0.192 44 E C 1.847 178.651 176.600 0.339 0.000 0.984 44 E CA 1.369 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 -0.103 120.335 120.300 0.230 0.000 2.314 45 Y HA -0.148 4.401 4.550 -0.001 0.000 0.293 45 Y C 1.582 177.608 175.900 0.211 0.000 1.129 45 Y CA 1.045 59.255 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 -0.357 119.686 119.950 0.154 0.000 2.146 46 F HA -0.122 4.404 4.527 -0.001 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 -0.992 38.104 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 -0.256 4.064 4.320 -0.002 0.000 0.217 47 A C 2.048 179.703 177.584 0.118 0.000 1.175 47 A CA 1.491 53.639 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 0.732 121.057 120.300 0.040 0.000 2.224 48 Y HA -0.233 4.317 4.550 -0.001 0.000 0.289 48 Y C 2.411 178.279 175.900 -0.054 0.000 1.146 48 Y CA 2.273 60.398 58.100 0.041 0.000 1.182 48 Y CB -0.294 38.199 38.460 0.054 0.000 0.983 48 Y HN 0.434 nan 8.280 nan 0.000 0.524 49 Q N -0.606 119.042 119.800 -0.254 0.000 2.224 49 Q HA -0.154 4.185 4.340 -0.002 0.000 0.203 49 Q C 2.155 178.016 176.000 -0.232 0.000 0.970 49 Q CA 1.669 57.268 55.803 -0.340 0.000 0.865 49 Q CB -0.099 28.408 28.738 -0.385 0.000 0.922 49 Q HN 0.587 nan 8.270 nan 0.000 0.445 50 M N 0.054 119.583 119.600 -0.117 0.000 2.216 50 M HA -0.080 4.399 4.480 -0.002 0.000 0.264 50 M C 1.920 178.154 176.300 -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 -0.048 nan 8.290 nan 0.000 0.432 51 K N -0.481 119.783 120.400 -0.227 0.000 2.148 51 K HA -0.061 4.258 4.320 -0.002 0.000 0.204 51 K C -0.194 176.011 176.600 -0.659 0.000 1.050 51 K CA 0.938 56.950 56.287 -0.457 0.000 0.942 51 K CB -0.095 32.044 32.500 -0.602 0.000 0.724 51 K HN 0.446 nan 8.250 nan 0.000 0.446 52 H N 0.026 118.943 119.070 -0.254 0.000 2.860 52 H HA 0.236 4.791 4.556 -0.001 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 1.354 121.731 120.400 -0.038 0.000 2.362 53 D HA 0.194 4.833 4.640 -0.002 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 1.581 116.128 114.554 -0.012 0.000 2.746 54 T HA -0.086 4.263 4.350 -0.002 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 0.100 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 -0.018 119.819 119.914 -0.127 0.000 2.581 55 V HA 0.036 4.155 4.120 -0.002 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 -0.422 0.000 0.748 55 V HN 0.499 nan 8.190 nan 0.000 0.474 56 H N 0.291 119.304 119.070 -0.094 0.000 2.529 56 H HA 0.404 4.959 4.556 -0.001 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 0.168 29.882 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 -0.041 0.000 2.692 57 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.248 57 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.248 57 G C -0.264 174.612 174.900 -0.040 0.000 1.340 57 G CA -0.577 44.497 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 -0.002 0.000 0.287 58 R C -1.292 174.921 176.300 -0.144 0.000 1.053 58 R CA -0.456 55.571 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 -0.427 176.662 177.300 -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 0.962 121.245 120.400 -0.196 0.000 2.155 60 K HA -0.050 4.270 4.320 -0.002 0.000 0.203 60 K C 1.172 177.758 176.600 -0.024 0.000 1.052 60 K CA 1.072 57.320 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 1.528 121.869 120.300 0.069 0.000 2.385 61 Y HA 0.208 4.757 4.550 -0.002 0.000 0.346 61 Y C 0.514 176.457 175.900 0.072 0.000 1.270 61 Y CA -1.267 56.878 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 5.041 4.350 -0.002 0.000 0.279 62 T C -1.049 173.821 174.700 0.283 0.000 0.991 62 T CA -0.808 61.435 62.100 0.238 0.000 0.979 62 T CB 0.936 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 3.285 123.335 119.914 0.226 0.000 2.448 63 V HA 0.569 4.688 4.120 -0.002 0.000 0.295 63 V C -0.016 176.153 176.094 0.125 0.000 1.025 63 V CA -0.808 61.609 62.300 0.194 0.000 0.859 63 V CB 1.345 33.296 31.823 0.213 0.000 0.988 63 V HN 0.985 nan 8.190 nan 0.000 0.431 64 E N 2.086 122.348 120.200 0.102 0.000 2.320 64 E HA 0.836 5.185 4.350 -0.002 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 0.804 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 -0.002 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 0.421 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 -0.094 119.837 119.914 0.029 0.000 3.019 66 V HA 0.681 4.800 4.120 -0.002 0.000 0.317 66 V C -0.377 175.724 176.094 0.013 0.000 1.094 66 V CA -1.208 61.105 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 1.466 121.873 120.400 0.012 0.000 2.172 67 K HA 0.365 4.684 4.320 -0.002 0.000 0.276 67 K C 1.184 177.782 176.600 -0.002 0.000 1.013 67 K CA 0.338 56.629 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 0.828 116.522 115.700 -0.009 0.000 2.428 68 S HA -0.031 4.438 4.470 -0.002 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 0.438 nan 8.310 nan 0.000 0.499 69 S N 1.468 117.164 115.700 -0.006 0.000 2.556 69 S HA 0.494 4.963 4.470 -0.002 0.000 0.271 69 S C -2.533 172.067 174.600 0.000 0.000 1.135 69 S CA -1.182 57.016 58.200 -0.004 0.000 0.858 69 S CB 2.044 65.241 63.200 -0.005 0.000 1.114 69 S HN 0.072 nan 8.310 nan 0.000 0.468 70 P HA -0.092 nan 4.420 nan 0.000 0.224 70 P C 0.798 178.101 177.300 0.004 0.000 1.142 70 P CA 1.079 64.181 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 -0.160 115.541 115.700 0.002 0.000 2.425 71 S HA 0.008 4.477 4.470 -0.002 0.000 0.225 71 S C 1.270 175.872 174.600 0.004 0.000 1.024 71 S CA 0.281 58.482 58.200 0.002 0.000 0.951 71 S CB -0.939 62.261 63.200 -0.000 0.000 0.796 71 S HN 0.174 nan 8.310 nan 0.000 0.498 72 V N 2.739 122.655 119.914 0.004 0.000 2.572 72 V HA 0.246 4.365 4.120 -0.002 0.000 0.291 72 V C 1.616 177.717 176.094 0.011 0.000 1.039 72 V CA -0.648 61.656 62.300 0.006 0.000 1.055 72 V CB 0.712 32.538 31.823 0.005 0.000 0.969 72 V HN 0.301 nan 8.190 nan 0.000 0.482 73 E N 4.275 124.483 120.200 0.013 0.000 2.070 73 E HA -0.154 4.195 4.350 -0.002 0.000 0.197 73 E C 0.816 177.430 176.600 0.022 0.000 1.004 73 E CA 1.982 58.391 56.400 0.016 0.000 0.805 73 E CB -0.935 28.774 29.700 0.015 0.000 0.744 73 E HN 1.012 nan 8.360 nan 0.000 0.451 74 T N -1.905 112.666 114.554 0.029 0.000 2.876 74 T HA 0.744 5.093 4.350 -0.002 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 0.403 nan 8.240 nan 0.000 0.458 75 A N 2.820 125.670 122.820 0.050 0.000 2.591 75 A HA 0.256 4.575 4.320 -0.002 0.000 0.244 75 A C 1.079 178.688 177.584 0.042 0.000 1.031 75 A CA 0.353 52.418 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 1.305 121.710 120.400 0.008 0.000 2.527 76 D HA 0.209 4.848 4.640 -0.002 0.000 0.224 76 D C -0.404 175.852 176.300 -0.074 0.000 1.217 76 D CA 0.038 54.023 54.000 -0.024 0.000 0.819 76 D CB -0.043 40.745 40.800 -0.020 0.000 1.061 76 D HN 0.200 nan 8.370 nan 0.000 0.515 77 V N 1.443 121.322 119.914 -0.058 0.000 2.656 77 V HA 0.317 4.436 4.120 -0.002 0.000 0.307 77 V C -0.635 175.421 176.094 -0.064 0.000 1.051 77 V CA -0.902 61.352 62.300 -0.077 0.000 0.893 77 V CB 2.434 34.227 31.823 -0.049 0.000 0.999 77 V HN 0.042 nan 8.190 nan 0.000 0.426 78 L N 4.471 125.636 121.223 -0.098 0.000 2.379 78 L HA 0.603 4.943 4.340 -0.002 0.000 0.269 78 L C -0.027 176.833 176.870 -0.016 0.000 1.084 78 L CA -0.188 54.614 54.840 -0.063 0.000 0.802 78 L CB 1.742 43.717 42.059 -0.141 0.000 1.175 78 L HN 0.429 nan 8.230 nan 0.000 0.448 79 V N 3.524 123.453 119.914 0.025 0.000 2.380 79 V HA 0.251 4.370 4.120 -0.002 0.000 0.268 79 V C -0.239 175.908 176.094 0.088 0.000 1.008 79 V CA -0.622 61.708 62.300 0.051 0.000 0.823 79 V CB 1.583 33.430 31.823 0.040 0.000 1.053 79 V HN 0.408 nan 8.190 nan 0.000 0.446 80 V N 4.036 124.019 119.914 0.115 0.000 2.368 80 V HA 0.330 4.449 4.120 -0.002 0.000 0.266 80 V C 0.949 177.119 176.094 0.126 0.000 1.045 80 V CA -0.192 62.185 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 4.335 123.110 118.700 0.125 0.000 2.740 81 N HA -0.237 4.502 4.740 -0.002 0.000 0.248 81 N C 1.190 176.760 175.510 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 3.561 3.960 -0.002 0.000 0.261 82 G HA3 -0.398 3.561 3.960 -0.002 0.000 0.261 82 G C 0.006 174.957 174.900 0.085 0.000 0.997 82 G CA 1.006 46.150 45.100 0.073 0.000 0.621 82 G HN 0.792 nan 8.290 nan 0.000 0.534 83 H N 1.187 120.267 119.070 0.016 0.000 2.646 83 H HA 0.653 5.208 4.556 -0.002 0.000 0.325 83 H C 0.732 176.069 175.328 0.015 0.000 1.075 83 H CA -0.409 55.645 56.048 0.009 0.000 1.421 83 H CB 0.402 30.164 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 0.326 4.665 4.340 -0.002 0.000 0.328 84 R C -0.739 175.517 176.300 -0.073 0.000 1.009 84 R CA -0.578 55.463 56.100 -0.099 0.000 0.864 84 R CB 0.856 31.089 30.300 -0.113 0.000 1.085 84 R HN 0.526 nan 8.270 nan 0.000 0.453 85 I N 2.474 123.035 120.570 -0.014 0.000 2.493 85 I HA 0.269 4.438 4.170 -0.002 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 1.733 39.722 38.000 -0.017 0.000 1.310 85 I HN 0.231 nan 8.210 nan 0.000 0.445 86 K N 3.616 123.954 120.400 -0.103 0.000 2.130 86 K HA 0.474 4.793 4.320 -0.002 0.000 0.268 86 K C -1.244 175.237 176.600 -0.199 0.000 0.983 86 K CA -0.586 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 4.717 4.460 -0.002 0.000 0.329 87 C C 0.364 175.269 174.990 -0.142 0.000 1.113 87 C CA -0.890 57.948 59.018 -0.301 0.000 1.562 87 C CB -0.447 27.056 27.740 -0.396 0.000 2.040 87 C HN 0.420 nan 8.230 nan 0.000 0.460 88 V N 4.082 123.933 119.914 -0.105 0.000 2.546 88 V HA 0.246 4.365 4.120 -0.002 0.000 0.284 88 V C 0.342 176.433 176.094 -0.006 0.000 1.050 88 V CA -0.316 61.944 62.300 -0.066 0.000 0.981 88 V CB 1.483 33.242 31.823 -0.105 0.000 0.990 88 V HN 0.666 nan 8.190 nan 0.000 0.474 89 K N 4.489 124.885 120.400 -0.006 0.000 2.379 89 K HA 0.417 4.736 4.320 -0.002 0.000 0.284 89 K C 0.246 176.871 176.600 0.041 0.000 1.044 89 K CA 0.199 56.508 56.287 0.036 0.000 0.974 89 K CB 0.422 32.934 32.500 0.019 0.000 0.962 89 K HN 0.839 nan 8.250 nan 0.000 0.474 90 A N 4.904 127.784 122.820 0.100 0.000 2.587 90 A HA 0.037 4.356 4.320 -0.002 0.000 0.235 90 A C -0.352 177.291 177.584 0.097 0.000 1.044 90 A CA 0.395 52.510 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 1.044 120.916 119.800 0.119 0.000 2.375 91 Q HA 0.324 4.663 4.340 -0.002 0.000 0.271 91 Q C 0.611 176.710 176.000 0.166 0.000 1.074 91 Q CA -0.726 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 4.324 4.340 -0.002 0.000 0.227 92 R C 0.361 176.754 176.300 0.156 0.000 1.103 92 R CA 0.732 56.939 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 -0.313 118.379 118.700 -0.013 0.000 2.354 93 N HA 0.159 4.898 4.740 -0.002 0.000 0.287 93 N C -2.268 173.039 175.510 -0.338 0.000 1.016 93 N CA -2.427 50.511 53.050 -0.187 0.000 0.871 93 N CB 2.055 40.471 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 0.733 177.843 177.300 -0.316 0.000 1.152 94 P CA 1.783 64.462 63.100 -0.701 0.000 0.857 94 P CB 0.248 31.171 31.700 -1.296 0.000 0.787 95 A N -0.448 122.220 122.820 -0.252 0.000 2.019 95 A HA -0.194 4.125 4.320 -0.002 0.000 0.219 95 A C 1.743 179.265 177.584 -0.103 0.000 1.164 95 A CA 1.776 53.740 52.037 -0.122 0.000 0.644 95 A CB -1.123 17.815 19.000 -0.104 0.000 0.805 95 A HN 0.136 nan 8.150 nan 0.000 0.449 96 D N -0.364 119.963 120.400 -0.123 0.000 2.349 96 D HA 0.119 4.758 4.640 -0.002 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 -0.046 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 2.886 123.962 121.223 -0.244 0.000 2.319 97 L HA 0.164 4.503 4.340 -0.002 0.000 0.280 97 L C -1.605 174.898 176.870 -0.611 0.000 1.099 97 L CA -1.487 53.052 54.840 -0.501 0.000 0.828 97 L CB 0.773 42.408 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 63.120 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 0.868 122.180 121.300 0.019 0.000 2.409 99 W HA -0.025 4.634 4.660 -0.001 0.000 0.299 99 W C 2.578 179.099 176.519 0.003 0.000 1.203 99 W CA 0.719 58.073 57.345 0.015 0.000 1.298 99 W CB -1.014 28.461 29.460 0.025 0.000 1.127 99 W HN 0.155 nan 8.180 nan 0.000 0.528 100 G N 0.488 109.416 108.800 0.214 0.000 2.422 100 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.218 100 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.218 100 G C 1.550 176.496 174.900 0.076 0.000 1.146 100 G CA 1.003 46.174 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 -0.002 0.000 0.208 101 K C 2.561 179.182 176.600 0.035 0.000 1.048 101 K CA 0.871 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 -0.296 120.961 121.223 0.056 0.000 2.191 102 L HA -0.086 4.253 4.340 -0.002 0.000 0.212 102 L C 1.159 178.086 176.870 0.095 0.000 1.103 102 L CA 1.104 55.992 54.840 0.079 0.000 0.769 102 L CB -0.326 41.812 42.059 0.132 0.000 0.908 102 L HN 0.614 nan 8.230 nan 0.000 0.438 103 G N 0.021 108.889 108.800 0.113 0.000 2.270 103 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.224 103 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.224 103 G C -0.314 174.646 174.900 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 4.527 4.120 -0.002 0.000 0.279 104 V C 0.634 176.714 176.094 -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 2.581 122.950 120.400 -0.052 0.000 2.338 105 D HA 0.066 4.705 4.640 -0.002 0.000 0.224 105 D C -0.070 175.966 176.300 -0.440 0.000 0.967 105 D CA 1.144 55.020 54.000 -0.206 0.000 0.896 105 D CB 0.327 41.022 40.800 -0.175 0.000 1.028 105 D HN 0.513 nan 8.370 nan 0.000 0.493 106 Y N 0.509 120.713 120.300 -0.160 0.000 2.341 106 Y HA 0.451 5.000 4.550 -0.002 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 5.535 125.289 119.914 -0.267 0.000 2.444 107 V HA 0.344 4.463 4.120 -0.002 0.000 0.294 107 V C -0.217 175.713 176.094 -0.273 0.000 1.022 107 V CA -0.938 61.079 62.300 -0.472 0.000 0.850 107 V CB 1.566 32.864 31.823 -0.875 0.000 0.992 107 V HN 0.614 nan 8.190 nan 0.000 0.426 108 I N 4.185 124.638 120.570 -0.194 0.000 2.294 108 I HA 0.239 4.408 4.170 -0.002 0.000 0.295 108 I C 0.307 176.410 176.117 -0.023 0.000 1.098 108 I CA -0.089 61.171 61.300 -0.067 0.000 1.277 108 I CB 0.760 38.749 38.000 -0.018 0.000 1.434 108 I HN 0.593 nan 8.210 nan 0.000 0.498 109 E N 5.897 126.107 120.200 0.016 0.000 2.089 109 E HA 0.217 4.566 4.350 -0.002 0.000 0.284 109 E C -0.104 176.608 176.600 0.188 0.000 1.023 109 E CA -0.393 56.091 56.400 0.140 0.000 0.819 109 E CB 0.669 30.495 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 4.533 4.470 -0.002 0.000 0.242 110 S C 0.804 175.505 174.600 0.169 0.000 0.980 110 S CA 0.009 58.320 58.200 0.186 0.000 1.107 110 S CB -0.291 63.022 63.200 0.189 0.000 1.172 110 S HN 0.456 nan 8.310 nan 0.000 0.483 111 T N -2.472 112.173 114.554 0.153 0.000 3.035 111 T HA 0.449 4.798 4.350 -0.002 0.000 0.259 111 T C 1.798 176.493 174.700 -0.007 0.000 1.078 111 T CA 1.075 63.218 62.100 0.073 0.000 1.132 111 T CB -0.416 68.461 68.868 0.015 0.000 0.900 111 T HN 1.507 nan 8.240 nan 0.000 0.480 112 G N 1.015 109.811 108.800 -0.007 0.000 2.175 112 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.244 112 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.244 112 G C 0.687 175.527 174.900 -0.100 0.000 0.982 112 G CA 0.365 45.450 45.100 -0.026 0.000 0.641 112 G HN 0.543 nan 8.290 nan 0.000 0.527 113 L N -1.173 119.888 121.223 -0.271 0.000 2.470 113 L HA 0.422 4.761 4.340 -0.002 0.000 0.219 113 L C 1.034 177.674 176.870 -0.383 0.000 1.071 113 L CA 0.295 54.859 54.840 -0.459 0.000 0.850 113 L CB 0.077 41.620 42.059 -0.860 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 4.680 4.527 -0.002 0.000 0.311 114 F C 1.694 177.551 175.800 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 -4.202 110.460 114.554 0.179 0.000 3.160 115 T HA -0.063 4.286 4.350 -0.002 0.000 0.257 115 T C 0.366 175.139 174.700 0.122 0.000 1.147 115 T CA 0.094 62.275 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 1.294 121.775 120.400 0.136 0.000 2.225 116 D HA 0.263 4.903 4.640 -0.002 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 1.648 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 4.164 4.320 -0.002 0.000 0.205 117 K C 1.226 177.872 176.600 0.076 0.000 1.046 117 K CA 1.551 57.891 56.287 0.088 0.000 0.933 117 K CB -0.289 32.257 32.500 0.077 0.000 0.728 117 K HN 0.442 nan 8.250 nan 0.000 0.454 118 L N 0.932 122.193 121.223 0.063 0.000 2.131 118 L HA 0.024 4.363 4.340 -0.002 0.000 0.206 118 L C 2.109 178.996 176.870 0.029 0.000 1.087 118 L CA 1.580 56.445 54.840 0.043 0.000 0.767 118 L CB -0.375 41.706 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 0.001 4.320 4.320 -0.002 0.000 0.204 119 K C 2.087 178.651 176.600 -0.060 0.000 1.050 119 K CA 1.169 57.465 56.287 0.016 0.000 0.942 119 K CB -0.248 32.334 32.500 0.137 0.000 0.724 119 K HN 0.282 nan 8.250 nan 0.000 0.446 120 A N 1.705 124.554 122.820 0.048 0.000 2.016 120 A HA -0.120 4.199 4.320 -0.002 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 -0.002 0.000 0.196 121 E C 1.959 178.563 176.600 0.006 0.000 0.996 121 E CA 0.463 56.888 56.400 0.042 0.000 0.832 121 E CB -0.323 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 1.168 109.917 108.800 -0.085 0.000 2.507 122 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.221 122 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.221 122 G C 1.245 176.097 174.900 -0.080 0.000 1.119 122 G CA 0.985 45.993 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 0.062 4.618 4.556 -0.001 0.000 0.301 123 H C 2.724 178.141 175.328 0.148 0.000 1.082 123 H CA 1.053 57.209 56.048 0.180 0.000 1.342 123 H CB -0.114 29.689 29.762 0.070 0.000 1.389 123 H HN 0.377 nan 8.280 nan 0.000 0.511 124 I N 0.581 121.255 120.570 0.173 0.000 2.439 124 I HA -0.190 3.979 4.170 -0.002 0.000 0.251 124 I C 2.053 178.215 176.117 0.075 0.000 1.139 124 I CA 0.995 62.349 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 0.796 121.232 120.400 0.060 0.000 2.288 125 K HA -0.018 4.301 4.320 -0.002 0.000 0.201 125 K C 1.990 178.623 176.600 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 -0.572 108.299 108.800 0.120 0.000 2.712 126 G HA2 0.084 4.043 3.960 -0.002 0.000 0.212 126 G HA3 0.084 4.043 3.960 -0.002 0.000 0.212 126 G C 0.893 175.901 174.900 0.180 0.000 1.142 126 G CA 0.599 45.779 45.100 0.133 0.000 0.789 126 G HN 0.417 nan 8.290 nan 0.000 0.535 127 G N -1.546 107.369 108.800 0.191 0.000 2.367 127 G HA2 0.226 4.185 3.960 -0.002 0.000 0.181 127 G HA3 0.226 4.185 3.960 -0.002 0.000 0.181 127 G C 0.489 175.466 174.900 0.128 0.000 1.000 127 G CA 0.111 45.300 45.100 0.148 0.000 0.693 127 G HN 1.081 nan 8.290 nan 0.000 0.480 128 A N 0.495 123.400 122.820 0.141 0.000 2.386 128 A HA 0.701 5.020 4.320 -0.002 0.000 0.248 128 A C 1.232 178.774 177.584 -0.070 0.000 1.082 128 A CA 1.163 53.182 52.037 -0.030 0.000 0.789 128 A CB 0.737 19.621 19.000 -0.193 0.000 1.025 128 A HN 0.325 nan 8.150 nan 0.000 0.490 129 K N -0.024 120.272 120.400 -0.174 0.000 2.099 129 K HA 0.042 4.361 4.320 -0.002 0.000 0.203 129 K C -0.003 176.491 176.600 -0.177 0.000 1.047 129 K CA 0.904 57.087 56.287 -0.174 0.000 0.963 129 K CB -0.001 32.338 32.500 -0.268 0.000 0.759 129 K HN 0.616 nan 8.250 nan 0.000 0.451 130 K N 0.588 120.789 120.400 -0.333 0.000 2.443 130 K HA 0.371 4.690 4.320 -0.002 0.000 0.251 130 K C -1.246 175.285 176.600 -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 34.911 32.500 -0.156 0.000 1.317 130 K HN -0.184 nan 8.250 nan 0.000 0.441 131 V N 1.428 121.335 119.914 -0.010 0.000 2.487 131 V HA 0.368 4.488 4.120 -0.002 0.000 0.298 131 V C -0.581 175.524 176.094 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 33.868 31.823 0.059 0.000 0.991 131 V HN 0.432 nan 8.190 nan 0.000 0.427 132 V N 6.159 126.071 119.914 -0.004 0.000 2.370 132 V HA 0.493 4.612 4.120 -0.002 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 4.228 124.841 120.570 0.070 0.000 2.304 133 I HA 0.216 4.385 4.170 -0.002 0.000 0.291 133 I C 0.855 177.057 176.117 0.141 0.000 1.018 133 I CA -0.050 61.320 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 5.413 121.225 115.700 0.186 0.000 4.183 134 S HA 0.697 5.167 4.470 -0.002 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 0.330 0.000 0.920 134 S CB -0.261 63.148 63.200 0.350 0.000 1.525 134 S HN 0.808 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 4.921 4.320 -0.002 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 18.955 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 -0.126 177.206 177.300 0.054 0.000 1.195 136 P CA 0.628 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 2.495 125.345 122.820 0.050 0.000 2.350 137 A HA 0.746 5.065 4.320 -0.002 0.000 0.318 137 A C -0.068 177.543 177.584 0.045 0.000 1.132 137 A CA -0.336 51.736 52.037 0.057 0.000 0.811 137 A CB 0.965 20.006 19.000 0.067 0.000 1.313 137 A HN 0.534 nan 8.150 nan 0.000 0.454 138 S N -0.880 114.851 115.700 0.051 0.000 2.704 138 S HA 0.716 5.185 4.470 -0.002 0.000 0.305 138 S C 0.712 175.341 174.600 0.048 0.000 1.107 138 S CA -0.031 58.195 58.200 0.043 0.000 0.993 138 S CB 1.210 64.434 63.200 0.041 0.000 1.110 138 S HN 2.616 nan 8.310 nan 0.000 0.534 139 G N -0.496 108.328 108.800 0.041 0.000 2.147 139 G HA2 0.233 4.192 3.960 -0.002 0.000 0.244 139 G HA3 0.233 4.192 3.960 -0.002 0.000 0.244 139 G C 1.104 176.031 174.900 0.045 0.000 1.005 139 G CA 0.437 45.562 45.100 0.042 0.000 0.713 139 G HN 2.406 nan 8.290 nan 0.000 0.515 140 G N -1.673 107.151 108.800 0.040 0.000 2.136 140 G HA2 0.208 4.167 3.960 -0.002 0.000 0.242 140 G HA3 0.208 4.167 3.960 -0.002 0.000 0.242 140 G C 0.785 175.713 174.900 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 -0.106 122.743 122.820 0.048 0.000 2.520 141 A HA 0.576 4.895 4.320 -0.002 0.000 0.245 141 A C 0.790 178.375 177.584 0.001 0.000 1.072 141 A CA 0.874 52.940 52.037 0.047 0.000 0.761 141 A CB 0.348 19.383 19.000 0.057 0.000 1.004 141 A HN 1.069 nan 8.150 nan 0.000 0.499 142 K N 2.265 122.632 120.400 -0.055 0.000 2.436 142 K HA 0.160 4.479 4.320 -0.002 0.000 0.282 142 K C -0.298 176.228 176.600 -0.124 0.000 1.044 142 K CA 0.879 57.054 56.287 -0.187 0.000 1.028 142 K CB -0.125 32.024 32.500 -0.585 0.000 0.919 142 K HN 0.553 nan 8.250 nan 0.000 0.474 143 T N 5.984 120.481 114.554 -0.095 0.000 2.767 143 T HA 0.497 4.846 4.350 -0.002 0.000 0.284 143 T C -0.123 174.526 174.700 -0.086 0.000 0.973 143 T CA -0.509 61.552 62.100 -0.065 0.000 0.996 143 T CB 0.282 69.130 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 4.654 4.170 -0.002 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 40.261 38.000 -0.128 0.000 1.248 144 I HN 0.246 nan 8.210 nan 0.000 0.424 145 V N 6.426 126.274 119.914 -0.110 0.000 2.378 145 V HA 0.335 4.454 4.120 -0.002 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 0.597 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 4.685 4.480 -0.002 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 -0.351 32.151 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 3.776 3.960 -0.002 0.000 0.236 147 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.236 147 G C 0.443 175.325 174.900 -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 0.365 120.203 119.914 -0.127 0.000 3.058 148 V HA 0.251 4.370 4.120 -0.002 0.000 0.233 148 V C 1.352 177.339 176.094 -0.178 0.000 1.255 148 V CA 1.573 63.685 62.300 -0.314 0.000 1.267 148 V CB 0.550 32.211 31.823 -0.270 0.000 1.049 148 V HN 0.680 nan 8.190 nan 0.000 0.486 149 N N 0.217 118.857 118.700 -0.100 0.000 2.217 149 N HA -0.038 4.701 4.740 -0.002 0.000 0.239 149 N C 1.336 176.751 175.510 -0.158 0.000 1.330 149 N CA 0.153 53.150 53.050 -0.089 0.000 0.838 149 N CB -0.076 38.319 38.487 -0.154 0.000 1.287 149 N HN 0.455 nan 8.380 nan 0.000 0.498 150 Q N 1.416 121.123 119.800 -0.155 0.000 2.439 150 Q HA -0.207 4.132 4.340 -0.002 0.000 0.211 150 Q C 0.971 176.928 176.000 -0.072 0.000 0.978 150 Q CA 1.587 57.233 55.803 -0.262 0.000 0.897 150 Q CB -1.217 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 -0.382 118.680 119.070 -0.014 0.000 2.545 151 H HA 0.136 4.691 4.556 -0.002 0.000 0.282 151 H C 0.883 176.307 175.328 0.160 0.000 1.020 151 H CA 1.044 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 4.276 4.350 -0.002 0.000 0.194 152 E C -0.531 176.141 176.600 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 29.623 29.700 -0.242 0.000 0.888 152 E HN 0.490 nan 8.360 nan 0.000 0.510 153 Y N 2.494 122.854 120.300 0.101 0.000 2.465 153 Y HA -0.002 4.546 4.550 -0.003 0.000 0.331 153 Y C -0.031 175.987 175.900 0.196 0.000 1.102 153 Y CA -1.023 57.217 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 7.237 122.674 115.700 -0.439 0.000 2.520 154 S HA 0.374 4.843 4.470 -0.002 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 -0.873 121.757 122.820 -0.317 0.000 1.902 156 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 156 A C 2.060 179.593 177.584 -0.086 0.000 1.181 156 A CA 2.409 54.346 52.037 -0.167 0.000 0.623 156 A CB -0.948 17.954 19.000 -0.162 0.000 0.818 156 A HN 0.312 nan 8.150 nan 0.000 0.443 157 S N -2.029 113.500 115.700 -0.285 0.000 2.604 157 S HA 0.185 4.655 4.470 -0.002 0.000 0.235 157 S C 0.133 174.639 174.600 -0.157 0.000 1.043 157 S CA -0.429 57.673 58.200 -0.164 0.000 0.997 157 S CB -0.118 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 1.068 119.969 119.070 -0.281 0.000 2.685 158 H HA 0.421 4.976 4.556 -0.002 0.000 0.286 158 H C 0.291 175.498 175.328 -0.202 0.000 1.102 158 H CA -0.345 55.633 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 -0.001 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 1.040 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 2.493 122.537 119.914 0.218 0.000 2.326 160 V HA 0.272 4.391 4.120 -0.002 0.000 0.281 160 V C -0.634 175.530 176.094 0.116 0.000 1.015 160 V CA -0.670 61.718 62.300 0.146 0.000 0.823 160 V CB 1.562 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 3.477 123.440 119.914 0.083 0.000 2.630 161 V HA 0.627 4.746 4.120 -0.002 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 4.770 4.470 -0.002 0.000 0.312 162 S C 0.357 174.959 174.600 0.004 0.000 1.094 162 S CA -0.697 57.518 58.200 0.026 0.000 1.081 162 S CB 0.731 63.954 63.200 0.038 0.000 1.007 162 S HN 0.856 nan 8.310 nan 0.000 0.475 163 N N 3.575 122.289 118.700 0.024 0.000 2.346 163 N HA 0.281 5.020 4.740 -0.002 0.000 0.225 163 N C 0.711 176.287 175.510 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 38.085 38.487 -0.154 0.000 1.069 163 N HN 0.918 nan 8.380 nan 0.000 0.487 164 A N 0.286 123.175 122.820 0.115 0.000 6.182 164 A HA -0.256 4.063 4.320 -0.002 0.000 0.285 164 A C 0.388 178.104 177.584 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 0.630 nan 8.150 nan 0.000 0.388 165 S N -1.919 113.857 115.700 0.127 0.000 2.758 165 S HA 0.508 4.978 4.470 -0.002 0.000 0.292 165 S C 1.434 176.058 174.600 0.040 0.000 1.131 165 S CA 0.092 58.305 58.200 0.022 0.000 0.997 165 S CB 0.812 64.002 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 4.481 4.460 -0.002 0.000 0.277 166 C C 2.476 177.442 174.990 -0.041 0.000 1.280 166 C CA 0.960 60.002 59.018 0.041 0.000 1.744 166 C CB -2.271 25.562 27.740 0.156 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 -0.002 0.000 0.266 167 T C 1.785 176.394 174.700 -0.152 0.000 1.076 167 T CA 1.941 63.957 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 2.389 116.908 114.554 -0.059 0.000 2.857 168 T HA -0.044 4.305 4.350 -0.002 0.000 0.266 168 T C 1.966 176.635 174.700 -0.051 0.000 1.048 168 T CA 0.648 62.723 62.100 -0.041 0.000 1.139 168 T CB -0.259 68.609 68.868 -0.000 0.000 0.874 168 T HN 0.380 nan 8.240 nan 0.000 0.455 169 N N 0.505 119.192 118.700 -0.022 0.000 2.289 169 N HA -0.095 4.644 4.740 -0.002 0.000 0.184 169 N C 2.079 177.524 175.510 -0.108 0.000 1.016 169 N CA 0.865 53.901 53.050 -0.023 0.000 0.872 169 N CB -0.247 38.293 38.487 0.089 0.000 0.973 169 N HN 0.388 nan 8.380 nan 0.000 0.433 170 C N 0.138 119.277 119.300 -0.269 0.000 2.505 170 C HA 0.115 4.574 4.460 -0.002 0.000 0.279 170 C C 2.622 177.510 174.990 -0.169 0.000 1.316 170 C CA -0.038 58.795 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 4.541 4.340 -0.002 0.000 0.205 171 L C 2.652 179.482 176.870 -0.065 0.000 1.075 171 L CA 2.508 57.291 54.840 -0.095 0.000 0.747 171 L CB -0.992 41.021 42.059 -0.078 0.000 0.903 171 L HN 0.334 nan 8.230 nan 0.000 0.435 172 A N -0.213 122.574 122.820 -0.054 0.000 1.933 172 A HA -0.057 4.262 4.320 -0.002 0.000 0.218 172 A C -0.017 177.572 177.584 0.009 0.000 1.175 172 A CA 1.554 53.574 52.037 -0.027 0.000 0.628 172 A CB -1.896 17.082 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 0.946 64.075 63.100 0.049 0.000 0.853 173 P CB -0.050 31.661 31.700 0.017 0.000 0.788 174 I N -1.171 119.378 120.570 -0.035 0.000 2.202 174 I HA -0.150 4.019 4.170 -0.002 0.000 0.242 174 I C 2.230 178.272 176.117 -0.124 0.000 1.091 174 I CA 1.565 62.808 61.300 -0.096 0.000 1.368 174 I CB -1.506 36.440 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 3.839 4.120 -0.002 0.000 0.250 175 V C 2.577 178.670 176.094 -0.003 0.000 1.061 175 V CA 1.894 64.133 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 0.441 nan 8.190 nan 0.000 0.461 176 H N 0.954 119.996 119.070 -0.046 0.000 2.363 176 H HA -0.099 4.456 4.556 -0.002 0.000 0.301 176 H C 2.114 177.470 175.328 0.046 0.000 1.074 176 H CA 2.150 58.202 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 -0.918 118.930 119.914 -0.110 0.000 2.871 177 V HA -0.036 4.083 4.120 -0.002 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 -0.719 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 4.296 4.340 -0.002 0.000 0.211 178 L C 2.840 179.784 176.870 0.124 0.000 1.107 178 L CA 1.801 56.709 54.840 0.113 0.000 0.783 178 L CB -0.814 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 -3.423 111.151 114.554 0.033 0.000 3.010 179 T HA -0.110 4.239 4.350 -0.002 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 0.131 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 4.271 4.320 -0.002 0.000 0.206 180 K C 1.833 178.361 176.600 -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 32.416 32.500 -0.209 0.000 0.715 180 K HN 0.150 nan 8.250 nan 0.000 0.439 181 E N 0.951 121.085 120.200 -0.110 0.000 2.502 181 E HA -0.030 4.319 4.350 -0.002 0.000 0.194 181 E C -0.192 176.142 176.600 -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 29.648 29.700 -0.141 0.000 0.888 181 E HN 0.324 nan 8.360 nan 0.000 0.510 182 N N -0.489 118.038 118.700 -0.288 0.000 2.818 182 N HA -0.189 4.550 4.740 -0.002 0.000 0.250 182 N C 0.306 175.652 175.510 -0.273 0.000 1.108 182 N CA 0.529 53.433 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 0.751 120.711 119.950 0.017 0.000 2.234 183 F HA 0.189 4.715 4.527 -0.002 0.000 0.296 183 F C 2.064 177.926 175.800 0.103 0.000 1.089 183 F CA 1.434 59.474 58.000 0.067 0.000 1.343 183 F CB -0.263 38.785 39.000 0.080 0.000 1.040 183 F HN 0.252 nan 8.300 nan 0.000 0.498 184 G N 1.022 109.965 108.800 0.238 0.000 2.787 184 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.685 184 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.685 184 G C -0.900 174.123 174.900 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 -1.149 119.501 120.570 0.132 0.000 2.529 185 I HA 0.622 4.791 4.170 -0.002 0.000 0.284 185 I C 0.639 176.825 176.117 0.115 0.000 1.088 185 I CA -0.548 60.846 61.300 0.157 0.000 1.062 185 I CB 1.545 39.556 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 -0.035 4.314 4.350 -0.002 0.000 0.191 186 E C 0.053 176.700 176.600 0.078 0.000 0.986 186 E CA 1.765 58.224 56.400 0.099 0.000 0.807 186 E CB 0.275 30.037 29.700 0.104 0.000 0.766 186 E HN 0.791 nan 8.360 nan 0.000 0.450 187 T N -1.987 112.616 114.554 0.082 0.000 2.916 187 T HA 0.715 5.064 4.350 -0.002 0.000 0.305 187 T C -0.284 174.455 174.700 0.066 0.000 1.119 187 T CA -0.544 61.592 62.100 0.061 0.000 1.008 187 T CB 1.980 70.879 68.868 0.052 0.000 1.129 187 T HN 0.215 nan 8.240 nan 0.000 0.480 188 G N 0.585 109.417 108.800 0.053 0.000 2.696 188 G HA2 0.673 4.632 3.960 -0.002 0.000 0.295 188 G HA3 0.673 4.632 3.960 -0.002 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 0.820 122.060 121.223 0.028 0.000 2.493 189 L HA 0.803 5.142 4.340 -0.002 0.000 0.265 189 L C -0.180 176.711 176.870 0.034 0.000 0.954 189 L CA -0.647 54.209 54.840 0.026 0.000 0.844 189 L CB 2.157 44.232 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 0.919 5.398 4.480 -0.002 0.000 0.302 190 M C -1.140 175.187 176.300 0.044 0.000 1.234 190 M CA -0.170 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 0.494 115.086 114.554 0.064 0.000 2.912 191 T HA 0.540 4.889 4.350 -0.002 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 0.092 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 2.948 117.572 114.554 0.118 0.000 2.809 192 T HA 0.545 4.895 4.350 -0.002 0.000 0.296 192 T C -0.399 174.414 174.700 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 6.554 127.206 120.570 0.136 0.000 2.436 193 I HA 0.292 4.461 4.170 -0.002 0.000 0.289 193 I C 0.594 176.774 176.117 0.106 0.000 1.083 193 I CA 0.069 61.454 61.300 0.143 0.000 1.372 193 I CB 0.210 38.231 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 4.980 4.556 -0.002 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 3.263 118.869 115.700 -0.155 0.000 2.566 195 S HA 0.024 4.493 4.470 -0.002 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 -0.125 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 0.476 120.842 120.300 0.110 0.000 2.330 196 Y HA 0.573 5.122 4.550 -0.001 0.000 0.341 196 Y C 0.835 176.799 175.900 0.106 0.000 1.278 196 Y CA -0.926 57.240 58.100 0.111 0.000 1.453 196 Y CB -0.385 38.117 38.460 0.070 0.000 1.342 196 Y HN 0.628 nan 8.280 nan 0.000 0.590 197 T N -2.656 112.092 114.554 0.324 0.000 2.773 197 T HA 0.677 5.026 4.350 -0.002 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 0.347 123.242 122.820 0.126 0.000 2.209 198 A HA 0.119 4.438 4.320 -0.002 0.000 0.212 198 A C 2.161 179.783 177.584 0.064 0.000 1.158 198 A CA 1.474 53.567 52.037 0.094 0.000 0.742 198 A CB -1.468 17.578 19.000 0.078 0.000 0.790 198 A HN 1.039 nan 8.150 nan 0.000 0.472 199 T N -2.624 111.966 114.554 0.060 0.000 3.088 199 T HA 0.091 4.440 4.350 -0.002 0.000 0.259 199 T C 0.834 175.554 174.700 0.033 0.000 1.122 199 T CA 0.242 62.365 62.100 0.038 0.000 1.095 199 T CB -0.132 68.753 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 -0.002 0.000 0.232 200 Q C -0.913 175.077 176.000 -0.016 0.000 0.969 200 Q CA -0.808 55.006 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 0.231 120.606 120.400 -0.041 0.000 2.182 201 K HA 0.155 4.474 4.320 -0.002 0.000 0.262 201 K C 0.733 177.276 176.600 -0.094 0.000 0.957 201 K CA -0.154 56.102 56.287 -0.052 0.000 0.842 201 K CB 1.389 33.868 32.500 -0.035 0.000 1.099 201 K HN 0.697 nan 8.250 nan 0.000 0.438 202 T N -1.513 112.988 114.554 -0.088 0.000 2.777 202 T HA -0.045 4.304 4.350 -0.002 0.000 0.266 202 T C 0.949 175.597 174.700 -0.086 0.000 1.040 202 T CA 0.913 62.947 62.100 -0.109 0.000 1.141 202 T CB -0.338 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 -0.612 119.267 119.914 -0.058 0.000 2.960 203 V HA 0.604 4.723 4.120 -0.002 0.000 0.315 203 V C -1.382 174.688 176.094 -0.039 0.000 1.087 203 V CA -1.727 60.546 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 2.091 122.471 120.400 -0.034 0.000 2.531 204 D HA 0.480 5.119 4.640 -0.002 0.000 0.239 204 D C 0.528 176.805 176.300 -0.039 0.000 1.144 204 D CA 1.825 55.805 54.000 -0.034 0.000 0.869 204 D CB 0.681 41.462 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 0.436 4.395 3.960 -0.002 0.000 0.309 205 G HA3 0.436 4.395 3.960 -0.002 0.000 0.309 205 G C -1.154 173.716 174.900 -0.051 0.000 1.273 205 G CA -0.698 44.376 45.100 -0.044 0.000 0.798 205 G HN 0.379 nan 8.290 nan 0.000 0.509 206 V N 0.859 120.747 119.914 -0.043 0.000 2.530 206 V HA 0.569 4.688 4.120 -0.002 0.000 0.282 206 V C 0.390 176.471 176.094 -0.022 0.000 1.048 206 V CA 0.337 62.609 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 4.383 120.072 115.700 -0.019 0.000 2.612 207 S HA 0.339 4.808 4.470 -0.002 0.000 0.167 207 S C 0.358 175.020 174.600 0.103 0.000 0.961 207 S CA -0.566 57.657 58.200 0.038 0.000 1.085 207 S CB 0.234 63.463 63.200 0.049 0.000 1.477 207 S HN 0.571 nan 8.310 nan 0.000 0.413 208 L N 2.807 124.095 121.223 0.107 0.000 2.201 208 L HA 0.066 4.405 4.340 -0.002 0.000 0.212 208 L C 2.387 179.441 176.870 0.307 0.000 1.105 208 L CA 1.037 55.999 54.840 0.204 0.000 0.775 208 L CB -0.090 42.043 42.059 0.123 0.000 0.913 208 L HN 0.477 nan 8.230 nan 0.000 0.440 209 K N -0.985 119.526 120.400 0.186 0.000 2.166 209 K HA 0.017 4.336 4.320 -0.002 0.000 0.201 209 K C 0.119 176.777 176.600 0.098 0.000 1.052 209 K CA 0.468 56.823 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 -0.977 119.509 120.400 0.143 0.000 2.471 210 D HA 0.071 4.710 4.640 -0.002 0.000 0.245 210 D C 0.144 176.613 176.300 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 -0.002 0.000 0.301 211 W C 1.911 178.429 176.519 -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 4.326 4.340 -0.002 0.000 0.230 212 R C 2.357 178.710 176.300 0.088 0.000 1.111 212 R CA 1.305 57.483 56.100 0.130 0.000 0.976 212 R CB -1.225 29.134 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 3.805 3.960 -0.002 0.000 0.216 213 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.216 213 G C 1.279 176.203 174.900 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 -0.050 108.774 108.800 0.040 0.000 2.683 214 G HA2 0.055 4.014 3.960 -0.002 0.000 0.213 214 G HA3 0.055 4.014 3.960 -0.002 0.000 0.213 214 G C 0.953 175.850 174.900 -0.005 0.000 1.142 214 G CA -0.506 44.599 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 0.328 4.667 4.340 -0.002 0.000 0.270 215 R C 0.582 176.873 176.300 -0.014 0.000 1.061 215 R CA -0.142 55.958 56.100 0.001 0.000 1.107 215 R CB 0.128 30.441 30.300 0.022 0.000 0.999 215 R HN 0.129 nan 8.270 nan 0.000 0.460 216 A N 1.935 124.740 122.820 -0.025 0.000 2.580 216 A HA 0.145 4.464 4.320 -0.002 0.000 0.244 216 A C 1.367 178.911 177.584 -0.066 0.000 1.045 216 A CA 0.793 52.801 52.037 -0.048 0.000 0.761 216 A CB 0.026 19.002 19.000 -0.040 0.000 0.962 216 A HN 0.853 nan 8.150 nan 0.000 0.512 217 A N 2.990 125.729 122.820 -0.134 0.000 1.897 217 A HA 0.279 4.598 4.320 -0.002 0.000 0.215 217 A C 1.922 179.385 177.584 -0.202 0.000 1.181 217 A CA 1.650 53.569 52.037 -0.196 0.000 0.620 217 A CB -0.378 18.378 19.000 -0.407 0.000 0.821 217 A HN 1.838 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 4.845 4.320 -0.002 0.000 0.261 218 A C 0.843 178.427 177.584 0.000 0.000 1.323 218 A CA 0.483 52.449 52.037 -0.117 0.000 0.913 218 A CB -0.029 18.877 19.000 -0.157 0.000 1.028 218 A HN 0.570 nan 8.150 nan 0.000 0.511 219 V N -0.369 119.544 119.914 -0.001 0.000 3.440 219 V HA 0.225 4.344 4.120 -0.002 0.000 0.301 219 V C -0.676 175.435 176.094 0.029 0.000 1.555 219 V CA -0.101 62.209 62.300 0.016 0.000 1.095 219 V CB 0.028 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 -0.062 118.665 118.700 0.044 0.000 2.357 220 N HA 0.556 5.295 4.740 -0.002 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 41.270 38.487 0.052 0.000 1.534 220 N HN 0.035 nan 8.380 nan 0.000 0.478 221 I N 1.935 122.561 120.570 0.093 0.000 2.304 221 I HA 0.353 4.522 4.170 -0.002 0.000 0.291 221 I C -0.081 176.145 176.117 0.182 0.000 1.018 221 I CA -0.359 61.022 61.300 0.136 0.000 1.260 221 I CB 0.751 38.800 38.000 0.081 0.000 1.390 221 I HN 0.247 nan 8.210 nan 0.000 0.475 222 I N 8.965 129.657 120.570 0.202 0.000 2.328 222 I HA 0.307 4.476 4.170 -0.002 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 1.220 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 0.174 nan 4.420 nan 0.000 0.271 223 P C -0.492 176.722 177.300 -0.143 0.000 1.216 223 P CA 0.048 63.048 63.100 -0.166 0.000 0.776 223 P CB 1.019 32.662 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 5.133 4.470 -0.002 0.000 0.273 224 S C -0.791 173.699 174.600 -0.184 0.000 1.180 224 S CA -0.709 57.398 58.200 -0.155 0.000 0.864 224 S CB 0.653 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 0.735 5.084 4.350 -0.002 0.000 0.286 225 T C -0.123 174.511 174.700 -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 -0.002 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 69.811 68.868 -0.059 0.000 1.046 226 T HN 0.817 nan 8.240 nan 0.000 0.479 227 G N 1.180 109.952 108.800 -0.047 0.000 2.430 227 G HA2 0.115 4.074 3.960 -0.002 0.000 0.216 227 G HA3 0.115 4.074 3.960 -0.002 0.000 0.216 227 G C 1.419 176.309 174.900 -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 0.568 4.888 4.320 -0.002 0.000 0.207 228 A C 2.418 179.992 177.584 -0.018 0.000 1.194 228 A CA 1.311 53.338 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 0.169 122.976 122.820 -0.020 0.000 1.968 229 A HA -0.043 4.276 4.320 -0.002 0.000 0.217 229 A C 2.037 179.613 177.584 -0.014 0.000 1.169 229 A CA 1.700 53.725 52.037 -0.019 0.000 0.638 229 A CB -0.101 18.882 19.000 -0.027 0.000 0.812 229 A HN 0.540 nan 8.150 nan 0.000 0.446 230 K N -0.737 119.656 120.400 -0.013 0.000 2.214 230 K HA 0.382 4.701 4.320 -0.002 0.000 0.210 230 K C 2.247 178.843 176.600 -0.007 0.000 1.036 230 K CA 0.705 56.987 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 0.213 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 4.151 4.320 -0.002 0.000 0.220 231 A C 2.306 179.883 177.584 -0.012 0.000 1.171 231 A CA 1.756 53.790 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 -0.260 119.645 119.914 -0.015 0.000 2.667 232 V HA -0.034 4.085 4.120 -0.002 0.000 0.252 232 V C 2.292 178.377 176.094 -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 -0.729 108.064 108.800 -0.011 0.000 2.448 233 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.218 233 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.218 233 G C 1.486 176.380 174.900 -0.010 0.000 1.135 233 G CA 0.905 46.001 45.100 -0.007 0.000 0.784 233 G HN 0.501 nan 8.290 nan 0.000 0.543 234 M N 0.053 119.645 119.600 -0.014 0.000 2.388 234 M HA 0.069 4.548 4.480 -0.002 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 0.172 32.762 32.600 -0.017 0.000 1.384 234 M HN 0.084 nan 8.290 nan 0.000 0.447 235 V N 0.169 120.062 119.914 -0.035 0.000 2.649 235 V HA 0.020 4.139 4.120 -0.002 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 31.835 31.823 -0.056 0.000 0.699 235 V HN 0.317 nan 8.190 nan 0.000 0.463 236 I N 0.441 120.994 120.570 -0.028 0.000 2.493 236 I HA 0.276 4.445 4.170 -0.002 0.000 0.279 236 I C -2.215 173.900 176.117 -0.003 0.000 1.045 236 I CA -1.480 59.813 61.300 -0.011 0.000 1.106 236 I CB 2.386 40.387 38.000 0.002 0.000 1.216 236 I HN 0.030 nan 8.210 nan 0.000 0.459 237 P HA -0.011 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 63.824 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 -0.622 115.087 115.700 0.015 0.000 2.400 238 S HA -0.131 4.338 4.470 -0.002 0.000 0.232 238 S C 1.694 176.306 174.600 0.019 0.000 1.025 238 S CA 1.937 60.149 58.200 0.020 0.000 0.993 238 S CB -1.529 61.687 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 4.653 4.350 -0.002 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 0.096 nan 8.240 nan 0.000 0.564 240 K N 1.178 121.583 120.400 0.008 0.000 2.339 240 K HA 0.477 4.796 4.320 -0.002 0.000 0.286 240 K C 1.331 177.937 176.600 0.010 0.000 1.050 240 K CA 0.537 56.828 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 0.304 nan 8.250 nan 0.000 0.475 241 G N 2.700 111.505 108.800 0.008 0.000 2.184 241 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.264 241 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.264 241 G C 0.792 175.701 174.900 0.015 0.000 0.975 241 G CA 0.580 45.687 45.100 0.011 0.000 0.642 241 G HN 0.648 nan 8.290 nan 0.000 0.536 242 K N -1.286 119.124 120.400 0.017 0.000 2.335 242 K HA 0.445 4.764 4.320 -0.002 0.000 0.195 242 K C 0.486 177.101 176.600 0.024 0.000 1.058 242 K CA 0.426 56.727 56.287 0.024 0.000 0.988 242 K CB 0.544 33.061 32.500 0.028 0.000 0.880 242 K HN 0.364 nan 8.250 nan 0.000 0.513 243 L N 0.178 121.410 121.223 0.015 0.000 2.408 243 L HA 0.470 4.809 4.340 -0.002 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 2.134 116.692 114.554 0.006 0.000 2.739 244 T HA 0.907 5.256 4.350 -0.002 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 4.570 3.960 -0.002 0.000 0.294 245 G HA3 0.611 4.570 3.960 -0.002 0.000 0.294 245 G C -1.252 173.622 174.900 -0.043 0.000 1.397 245 G CA -0.298 44.793 45.100 -0.015 0.000 0.790 245 G HN 0.969 nan 8.290 nan 0.000 0.486 246 M N -1.391 118.173 119.600 -0.061 0.000 2.812 246 M HA 0.910 5.389 4.480 -0.002 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 34.445 32.600 -0.202 0.000 1.756 246 M HN 0.805 nan 8.290 nan 0.000 0.439 247 S N -0.420 115.107 115.700 -0.289 0.000 2.541 247 S HA 0.793 5.262 4.470 -0.002 0.000 0.280 247 S C -2.097 172.226 174.600 -0.461 0.000 1.112 247 S CA -0.560 57.497 58.200 -0.237 0.000 0.925 247 S CB 1.251 64.343 63.200 -0.180 0.000 1.067 247 S HN 0.525 nan 8.310 nan 0.000 0.479 248 F N 3.505 123.477 119.950 0.038 0.000 2.460 248 F HA 0.525 5.051 4.527 -0.002 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 3.707 124.333 120.500 0.211 0.000 2.205 249 R HA 0.447 4.786 4.340 -0.002 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 0.999 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 0.697 120.738 119.914 0.211 0.000 2.966 250 V HA 0.479 4.598 4.120 -0.002 0.000 0.317 250 V C -2.099 174.131 176.094 0.227 0.000 1.070 250 V CA -2.542 59.866 62.300 0.180 0.000 1.008 250 V CB 1.814 33.709 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 0.077 177.485 177.300 0.180 0.000 1.515 251 P CA 0.645 63.935 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 -3.633 110.884 114.554 -0.062 0.000 2.859 252 T HA 0.370 4.719 4.350 -0.002 0.000 0.281 252 T C -1.957 172.353 174.700 -0.650 0.000 1.005 252 T CA -2.407 59.556 62.100 -0.228 0.000 1.025 252 T CB 2.099 70.883 68.868 -0.139 0.000 0.977 252 T HN -0.116 nan 8.240 nan 0.000 0.458 253 P HA 0.207 nan 4.420 nan 0.000 0.240 253 P C -0.297 176.773 177.300 -0.384 0.000 1.190 253 P CA 0.667 63.343 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 -1.917 118.310 120.400 -0.289 0.000 2.683 254 D HA 0.375 5.014 4.640 -0.002 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 -0.255 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 0.094 4.213 4.120 -0.002 0.000 0.490 255 V C -0.634 175.252 176.094 -0.346 0.000 0.682 255 V CA 0.215 62.403 62.300 -0.187 0.000 2.037 255 V CB -0.778 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 1.427 116.767 115.700 -0.600 0.000 2.618 256 S HA 0.896 5.365 4.470 -0.002 0.000 0.277 256 S C -0.755 173.472 174.600 -0.621 0.000 1.138 256 S CA -0.203 57.553 58.200 -0.740 0.000 0.844 256 S CB 2.459 64.891 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 4.770 4.120 -0.002 0.000 0.309 257 V C -1.371 174.660 176.094 -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 5.334 125.245 119.914 -0.004 0.000 2.385 258 V HA 0.378 4.497 4.120 -0.002 0.000 0.269 258 V C -0.286 175.775 176.094 -0.055 0.000 1.043 258 V CA -0.211 62.106 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 4.994 125.382 120.400 -0.020 0.000 2.392 259 D HA 0.416 5.055 4.640 -0.002 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 1.441 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 4.898 4.340 -0.002 0.000 0.284 260 L C -0.906 176.056 176.870 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 6.572 121.180 114.554 0.089 0.000 2.756 261 T HA 0.635 4.985 4.350 -0.002 0.000 0.290 261 T C -0.690 173.984 174.700 -0.043 0.000 0.985 261 T CA -0.057 62.024 62.100 -0.031 0.000 0.955 261 T CB 0.254 69.060 68.868 -0.103 0.000 0.930 261 T HN 0.454 nan 8.240 nan 0.000 0.451 262 F N 0.574 120.358 119.950 -0.276 0.000 2.629 262 F HA 0.799 5.325 4.527 -0.001 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 1.949 122.383 120.500 -0.110 0.000 2.437 263 R HA 0.789 5.128 4.340 -0.002 0.000 0.310 263 R C -0.592 175.806 176.300 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 -0.029 0.000 1.161 263 R HN 1.107 nan 8.270 nan 0.000 0.446 264 A N 2.307 125.254 122.820 0.212 0.000 2.346 264 A HA 0.146 4.465 4.320 -0.002 0.000 0.252 264 A C 0.847 178.571 177.584 0.233 0.000 1.089 264 A CA -0.139 52.116 52.037 0.363 0.000 0.797 264 A CB 0.778 20.058 19.000 0.468 0.000 1.047 264 A HN 0.826 nan 8.150 nan 0.000 0.494 265 T N -0.172 114.518 114.554 0.226 0.000 3.067 265 T HA 0.098 4.447 4.350 -0.002 0.000 0.261 265 T C 0.737 175.514 174.700 0.128 0.000 1.110 265 T CA 1.129 63.318 62.100 0.148 0.000 1.113 265 T CB -0.364 68.580 68.868 0.126 0.000 0.917 265 T HN 0.790 nan 8.240 nan 0.000 0.499 266 R N 0.083 120.683 120.500 0.166 0.000 2.774 266 R HA 0.493 4.832 4.340 -0.002 0.000 0.272 266 R C -1.904 174.507 176.300 0.184 0.000 1.000 266 R CA -0.981 55.202 56.100 0.138 0.000 0.906 266 R CB 0.922 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 1.178 121.664 120.400 0.143 0.000 2.417 267 D HA 0.188 4.827 4.640 -0.002 0.000 0.250 267 D C -0.313 176.106 176.300 0.199 0.000 1.166 267 D CA 0.768 54.864 54.000 0.160 0.000 0.881 267 D CB 1.725 42.588 40.800 0.106 0.000 1.164 267 D HN 0.528 nan 8.370 nan 0.000 0.467 268 T N -0.316 114.402 114.554 0.274 0.000 2.598 268 T HA 0.577 4.926 4.350 -0.002 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 4.989 4.470 -0.002 0.000 0.274 269 S C 0.617 175.111 174.600 -0.176 0.000 1.124 269 S CA -0.614 57.648 58.200 0.104 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 -0.002 0.000 0.257 270 I C 2.063 178.086 176.117 -0.156 0.000 1.184 270 I CA 1.674 62.817 61.300 -0.262 0.000 1.451 270 I CB -0.536 37.470 38.000 0.010 0.000 1.089 270 I HN 0.782 nan 8.210 nan 0.000 0.441 271 Q N 0.148 119.908 119.800 -0.067 0.000 2.123 271 Q HA -0.159 4.181 4.340 -0.002 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 0.118 120.280 120.200 -0.063 0.000 2.031 272 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 272 E C 1.828 178.365 176.600 -0.104 0.000 0.994 272 E CA 0.941 57.337 56.400 -0.006 0.000 0.800 272 E CB -0.082 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 1.064 121.382 120.570 -0.421 0.000 2.208 273 I HA -0.278 3.892 4.170 -0.002 0.000 0.245 273 I C 2.254 178.145 176.117 -0.376 0.000 1.097 273 I CA 1.466 62.353 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 0.925 121.192 120.400 -0.222 0.000 2.144 274 D HA -0.195 4.444 4.640 -0.002 0.000 0.199 274 D C 2.159 178.350 176.300 -0.180 0.000 0.984 274 D CA 1.490 55.416 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 0.011 120.331 120.400 -0.132 0.000 2.025 275 K HA -0.034 4.285 4.320 -0.002 0.000 0.207 275 K C 2.288 178.811 176.600 -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 1.685 124.466 122.820 -0.064 0.000 1.917 276 A HA -0.203 4.116 4.320 -0.002 0.000 0.219 276 A C 2.139 179.627 177.584 -0.161 0.000 1.182 276 A CA 1.578 53.604 52.037 -0.019 0.000 0.633 276 A CB -0.736 18.378 19.000 0.191 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 3.942 4.170 -0.002 0.000 0.248 277 I C 2.442 178.324 176.117 -0.391 0.000 1.119 277 I CA 1.408 62.441 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 0.708 120.835 120.400 -0.454 0.000 2.097 278 K HA -0.180 4.139 4.320 -0.002 0.000 0.205 278 K C 2.192 178.629 176.600 -0.272 0.000 1.050 278 K CA 1.060 56.979 56.287 -0.613 0.000 0.938 278 K CB -0.082 31.929 32.500 -0.815 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 4.181 4.320 -0.002 0.000 0.209 279 K C 2.170 178.696 176.600 -0.123 0.000 1.048 279 K CA 1.348 57.576 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 1.078 123.756 122.820 -0.238 0.000 1.940 280 A HA -0.146 4.173 4.320 -0.002 0.000 0.219 280 A C 2.280 179.653 177.584 -0.351 0.000 1.176 280 A CA 1.994 53.717 52.037 -0.523 0.000 0.631 280 A CB -0.708 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 -1.016 121.712 122.820 -0.153 0.000 1.972 281 A HA -0.196 4.123 4.320 -0.002 0.000 0.219 281 A C 2.069 179.683 177.584 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 18.766 19.000 0.278 0.000 0.810 281 A HN 0.682 nan 8.150 nan 0.000 0.446 282 Q N -1.275 118.548 119.800 0.037 0.000 2.376 282 Q HA 0.009 4.348 4.340 -0.002 0.000 0.206 282 Q C 1.785 177.802 176.000 0.028 0.000 0.921 282 Q CA 1.268 57.107 55.803 0.059 0.000 0.911 282 Q CB 0.276 29.064 28.738 0.082 0.000 1.032 282 Q HN 0.883 nan 8.270 nan 0.000 0.510 283 T N -1.981 112.570 114.554 -0.005 0.000 3.422 283 T HA -0.046 4.303 4.350 -0.002 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 67.945 68.868 0.124 0.000 1.864 283 T HN 0.258 nan 8.240 nan 0.000 0.415 284 Y N 0.801 121.105 120.300 0.007 0.000 2.516 284 Y HA 0.444 4.993 4.550 -0.002 0.000 0.291 284 Y C 1.919 177.834 175.900 0.027 0.000 1.131 284 Y CA 0.087 58.194 58.100 0.012 0.000 1.281 284 Y CB -0.649 37.812 38.460 0.002 0.000 1.013 284 Y HN 0.050 nan 8.280 nan 0.000 0.554 285 M N 1.087 120.543 119.600 -0.240 0.000 2.383 285 M HA 0.147 4.626 4.480 -0.002 0.000 0.247 285 M C 0.341 176.613 176.300 -0.046 0.000 1.117 285 M CA -0.213 55.012 55.300 -0.125 0.000 0.995 285 M CB -0.537 31.912 32.600 -0.253 0.000 1.480 285 M HN 0.176 nan 8.290 nan 0.000 0.485 286 K N 0.940 121.327 120.400 -0.022 0.000 2.511 286 K HA 0.151 4.470 4.320 -0.002 0.000 0.280 286 K C 1.170 177.783 176.600 0.021 0.000 1.008 286 K CA 1.328 57.621 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 3.659 112.475 108.800 0.027 0.000 2.241 287 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.244 287 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.244 287 G C 0.537 175.455 174.900 0.031 0.000 0.998 287 G CA 0.225 45.342 45.100 0.029 0.000 0.621 287 G HN 0.534 nan 8.290 nan 0.000 0.519 288 I N -0.183 120.404 120.570 0.028 0.000 3.132 288 I HA 0.422 4.591 4.170 -0.002 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 1.383 122.625 121.223 0.032 0.000 2.275 289 L HA 0.585 4.924 4.340 -0.002 0.000 0.288 289 L C 0.088 177.018 176.870 0.099 0.000 1.046 289 L CA -0.206 54.665 54.840 0.051 0.000 0.805 289 L CB 1.373 43.425 42.059 -0.011 0.000 1.193 289 L HN 0.164 nan 8.230 nan 0.000 0.426 290 G N 2.895 111.792 108.800 0.162 0.000 3.013 290 G HA2 0.686 4.645 3.960 -0.002 0.000 0.278 290 G HA3 0.686 4.645 3.960 -0.002 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 -2.126 117.930 119.950 0.178 0.000 2.664 291 F HA 0.861 5.387 4.527 -0.002 0.000 0.317 291 F C -0.586 175.328 175.800 0.190 0.000 1.108 291 F CA -1.278 56.877 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 4.693 4.350 -0.002 0.000 0.295 292 T C -0.714 174.116 174.700 0.217 0.000 1.044 292 T CA -0.444 61.712 62.100 0.093 0.000 0.995 292 T CB 1.555 70.487 68.868 0.108 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 -0.002 0.000 0.208 293 D C 0.273 176.613 176.300 0.067 0.000 1.083 293 D CA 0.256 54.342 54.000 0.144 0.000 0.844 293 D CB 0.886 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 0.924 121.139 120.200 0.025 0.000 2.280 294 E HA 0.145 4.494 4.350 -0.002 0.000 0.264 294 E C 0.084 176.691 176.600 0.012 0.000 1.064 294 E CA -0.494 55.901 56.400 -0.008 0.000 0.900 294 E CB 1.109 30.768 29.700 -0.067 0.000 1.123 294 E HN -0.134 nan 8.360 nan 0.000 0.418 295 E N 1.749 121.946 120.200 -0.005 0.000 2.467 295 E HA 0.096 4.445 4.350 -0.002 0.000 0.321 295 E C -0.408 176.178 176.600 -0.023 0.000 1.388 295 E CA 0.135 56.541 56.400 0.009 0.000 1.508 295 E CB -0.613 29.087 29.700 0.001 0.000 1.250 295 E HN 0.288 nan 8.360 nan 0.000 0.500 296 L N 0.401 121.603 121.223 -0.036 0.000 2.399 296 L HA 0.418 4.757 4.340 -0.002 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 -2.114 117.659 119.914 -0.236 0.000 3.204 297 V HA 0.414 4.533 4.120 -0.002 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 1.410 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 0.701 116.187 115.700 -0.356 0.000 2.387 298 S HA -0.180 4.289 4.470 -0.002 0.000 0.230 298 S C 1.824 176.351 174.600 -0.123 0.000 1.035 298 S CA 2.119 60.173 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 1.292 124.019 122.820 -0.155 0.000 2.168 299 A HA 0.026 4.345 4.320 -0.002 0.000 0.215 299 A C 1.678 179.121 177.584 -0.235 0.000 1.152 299 A CA 1.207 53.145 52.037 -0.166 0.000 0.716 299 A CB -0.485 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 -0.951 119.236 120.400 -0.355 0.000 2.347 300 D HA -0.001 4.638 4.640 -0.002 0.000 0.215 300 D C 0.455 176.320 176.300 -0.726 0.000 0.976 300 D CA 0.699 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 4.791 4.527 -0.002 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 0.049 38.936 39.000 -0.188 0.000 1.067 301 F HN -0.248 nan 8.300 nan 0.000 0.565 302 I N 1.583 122.083 120.570 -0.117 0.000 2.618 302 I HA -0.086 4.083 4.170 -0.002 0.000 0.284 302 I C 0.240 176.170 176.117 -0.311 0.000 1.146 302 I CA 0.271 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 2.958 121.356 118.700 -0.505 0.000 2.747 303 N HA -0.204 4.535 4.740 -0.002 0.000 0.249 303 N C -0.489 174.781 175.510 -0.399 0.000 1.107 303 N CA 0.781 53.210 53.050 -1.034 0.000 0.707 303 N CB -1.320 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 0.773 121.122 120.400 -0.085 0.000 2.373 304 D HA 0.158 4.797 4.640 -0.002 0.000 0.227 304 D C 0.933 177.391 176.300 0.262 0.000 1.091 304 D CA -0.409 53.651 54.000 0.101 0.000 0.840 304 D CB 0.257 41.146 40.800 0.148 0.000 1.060 304 D HN 0.372 nan 8.370 nan 0.000 0.502 305 N N 3.015 121.859 118.700 0.239 0.000 2.521 305 N HA -0.067 4.672 4.740 -0.002 0.000 0.188 305 N C 0.195 175.756 175.510 0.084 0.000 1.146 305 N CA -0.317 52.796 53.050 0.105 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 4.451 4.340 -0.002 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 0.491 30.869 30.300 0.129 0.000 0.989 306 R HN 0.050 nan 8.270 nan 0.000 0.447 307 S N -0.198 115.560 115.700 0.098 0.000 2.453 307 S HA -0.043 4.427 4.470 -0.002 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 0.038 0.000 0.774 307 S HN 0.550 nan 8.310 nan 0.000 0.510 308 S N 0.579 116.341 115.700 0.102 0.000 2.614 308 S HA 0.361 4.830 4.470 -0.002 0.000 0.259 308 S C -1.228 173.475 174.600 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 4.663 4.120 -0.002 0.000 0.272 309 V C -0.630 175.679 176.094 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 32.398 31.823 0.341 0.000 1.044 309 V HN 0.906 nan 8.190 nan 0.000 0.443 310 Y N 4.519 124.948 120.300 0.215 0.000 2.944 310 Y HA 0.049 4.598 4.550 -0.002 0.000 0.340 310 Y C 0.646 176.718 175.900 0.286 0.000 1.275 310 Y CA 0.922 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 4.684 4.640 -0.002 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 1.116 41.964 40.800 0.079 0.000 1.028 311 D HN 0.758 nan 8.370 nan 0.000 0.509 312 S N 3.694 119.169 115.700 -0.374 0.000 2.365 312 S HA -0.193 4.276 4.470 -0.002 0.000 0.225 312 S C 1.663 176.219 174.600 -0.074 0.000 1.039 312 S CA 1.330 59.410 58.200 -0.200 0.000 1.033 312 S CB 0.186 63.459 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 4.443 4.320 -0.002 0.000 0.205 313 K C 2.467 179.073 176.600 0.009 0.000 1.049 313 K CA 0.972 57.271 56.287 0.020 0.000 0.939 313 K CB -0.416 32.109 32.500 0.042 0.000 0.717 313 K HN 0.416 nan 8.250 nan 0.000 0.438 314 A N 0.973 123.799 122.820 0.010 0.000 1.978 314 A HA -0.168 4.151 4.320 -0.002 0.000 0.220 314 A C 2.099 179.672 177.584 -0.017 0.000 1.170 314 A CA 2.047 54.090 52.037 0.010 0.000 0.636 314 A CB -0.785 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 4.415 4.350 -0.002 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 0.831 122.068 121.223 0.024 0.000 2.141 316 L HA -0.051 4.288 4.340 -0.002 0.000 0.209 316 L C 2.634 179.529 176.870 0.040 0.000 1.094 316 L CA 1.226 56.091 54.840 0.041 0.000 0.763 316 L CB -0.446 41.636 42.059 0.038 0.000 0.908 316 L HN 0.320 nan 8.230 nan 0.000 0.437 317 Q N -0.621 119.199 119.800 0.032 0.000 2.389 317 Q HA 0.007 4.346 4.340 -0.002 0.000 0.204 317 Q C 0.580 176.600 176.000 0.033 0.000 0.944 317 Q CA 0.453 56.275 55.803 0.032 0.000 0.908 317 Q CB 0.287 29.041 28.738 0.028 0.000 1.002 317 Q HN 0.415 nan 8.270 nan 0.000 0.493 318 N N 0.703 119.426 118.700 0.037 0.000 2.401 318 N HA 0.153 4.892 4.740 -0.002 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 0.413 119.155 118.700 0.069 0.000 2.362 319 N HA 0.396 5.136 4.740 -0.002 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 2.258 40.838 38.487 0.155 0.000 1.299 319 N HN -0.006 nan 8.380 nan 0.000 0.502 320 L N 3.047 124.301 121.223 0.052 0.000 2.455 320 L HA 0.128 4.467 4.340 -0.002 0.000 0.272 320 L C -0.729 176.161 176.870 0.032 0.000 1.174 320 L CA -1.002 53.847 54.840 0.016 0.000 0.869 320 L CB 0.587 42.628 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 1.075 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 -0.002 0.000 0.243 322 G HA3 0.039 3.998 3.960 -0.002 0.000 0.243 322 G C 0.288 175.202 174.900 0.023 0.000 1.107 322 G CA -0.042 45.072 45.100 0.022 0.000 0.771 322 G HN 0.166 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 4.674 4.350 -0.002 0.000 0.267 323 E C 1.085 177.713 176.600 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 3.005 123.391 120.400 -0.023 0.000 2.435 324 K HA 0.229 4.548 4.320 -0.002 0.000 0.199 324 K C 1.015 177.678 176.600 0.105 0.000 1.153 324 K CA -0.168 56.200 56.287 0.136 0.000 0.974 324 K CB 0.842 33.399 32.500 0.094 0.000 0.997 324 K HN 0.219 nan 8.250 nan 0.000 0.547 325 R N -0.420 119.922 120.500 -0.262 0.000 2.428 325 R HA 0.181 4.521 4.340 -0.002 0.000 0.193 325 R C -0.004 175.892 176.300 -0.673 0.000 0.852 325 R CA 0.093 56.048 56.100 -0.240 0.000 1.055 325 R CB -0.065 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 0.408 4.934 4.527 -0.001 0.000 0.362 326 F C -0.786 174.415 175.800 -0.998 0.000 1.137 326 F CA -0.856 56.676 58.000 -0.780 0.000 1.161 326 F CB 0.113 38.858 39.000 -0.425 0.000 1.265 326 F HN -0.232 nan 8.300 nan 0.000 0.530 327 F N 3.786 123.356 119.950 -0.632 0.000 2.598 327 F HA 0.515 5.041 4.527 -0.001 0.000 0.327 327 F C -0.319 175.233 175.800 -0.414 0.000 1.057 327 F CA -1.220 56.467 58.000 -0.522 0.000 0.957 327 F CB 1.620 40.206 39.000 -0.690 0.000 1.278 327 F HN 0.138 nan 8.300 nan 0.000 0.484 328 K N 1.070 121.528 120.400 0.096 0.000 2.270 328 K HA 0.799 5.118 4.320 -0.002 0.000 0.255 328 K C -2.038 174.677 176.600 0.192 0.000 0.936 328 K CA -0.532 55.825 56.287 0.116 0.000 0.809 328 K CB 1.865 34.417 32.500 0.087 0.000 1.131 328 K HN 0.543 nan 8.250 nan 0.000 0.427 329 V N 4.333 124.379 119.914 0.219 0.000 2.577 329 V HA 0.375 4.494 4.120 -0.002 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 3.605 123.548 119.914 0.048 0.000 2.495 330 V HA 0.761 4.880 4.120 -0.002 0.000 0.298 330 V C -0.123 175.910 176.094 -0.102 0.000 1.031 330 V CA -0.210 62.037 62.300 -0.087 0.000 0.871 330 V CB 1.974 33.699 31.823 -0.164 0.000 0.988 330 V HN 0.855 nan 8.190 nan 0.000 0.432 331 S N 3.456 119.079 115.700 -0.130 0.000 2.546 331 S HA 0.664 5.133 4.470 -0.002 0.000 0.272 331 S C -1.579 172.948 174.600 -0.122 0.000 1.140 331 S CA -0.576 57.600 58.200 -0.040 0.000 0.920 331 S CB 0.901 64.175 63.200 0.123 0.000 1.083 331 S HN 0.535 nan 8.310 nan 0.000 0.476 332 W N 3.381 124.602 121.300 -0.132 0.000 2.332 332 W HA 0.694 5.353 4.660 -0.002 0.000 0.351 332 W C -0.559 175.944 176.519 -0.027 0.000 1.195 332 W CA -0.174 56.984 57.345 -0.310 0.000 1.334 332 W CB 0.731 29.436 29.460 -1.259 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 -0.002 0.000 0.326 333 Y C -1.261 174.687 175.900 0.079 0.000 1.160 333 Y CA -2.156 55.975 58.100 0.051 0.000 1.056 333 Y CB 0.461 38.957 38.460 0.060 0.000 1.330 333 Y HN 0.328 nan 8.280 nan 0.000 0.447 334 D N 3.595 124.149 120.400 0.256 0.000 2.422 334 D HA 0.070 4.709 4.640 -0.002 0.000 0.227 334 D C 0.693 177.148 176.300 0.259 0.000 1.190 334 D CA -0.037 54.073 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 0.820 nan 8.370 nan 0.000 0.507 335 N N 2.846 121.622 118.700 0.126 0.000 2.513 335 N HA -0.188 4.551 4.740 -0.002 0.000 0.187 335 N C 0.684 176.328 175.510 0.223 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 -0.780 119.564 120.200 0.239 0.000 2.201 336 E HA 0.004 4.353 4.350 -0.002 0.000 0.193 336 E C 1.358 178.138 176.600 0.301 0.000 0.957 336 E CA 0.080 56.624 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 4.870 4.660 -0.001 0.000 0.271 337 W C 1.901 178.499 176.519 0.132 0.000 1.218 337 W CA 1.181 58.565 57.345 0.065 0.000 1.382 337 W CB 0.228 29.691 29.460 0.004 0.000 1.067 337 W HN 0.015 nan 8.180 nan 0.000 0.590 338 A N 0.151 123.191 122.820 0.366 0.000 1.840 338 A HA -0.242 4.077 4.320 -0.002 0.000 0.214 338 A C 1.803 179.509 177.584 0.205 0.000 1.198 338 A CA 1.580 53.749 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 -0.306 4.244 4.550 -0.001 0.000 0.280 339 Y C 2.792 178.718 175.900 0.043 0.000 1.178 339 Y CA 2.071 60.218 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 -0.596 115.233 115.700 0.214 0.000 2.359 340 S HA -0.269 4.200 4.470 -0.002 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 0.674 119.596 119.070 -0.246 0.000 2.387 341 H HA -0.017 4.538 4.556 -0.002 0.000 0.299 341 H C 2.357 177.565 175.328 -0.200 0.000 1.099 341 H CA 1.160 57.059 56.048 -0.248 0.000 1.315 341 H CB 0.058 29.673 29.762 -0.246 0.000 1.380 341 H HN 0.164 nan 8.280 nan 0.000 0.513 342 R N 0.523 120.964 120.500 -0.097 0.000 2.092 342 R HA -0.066 4.273 4.340 -0.002 0.000 0.231 342 R C 2.501 178.646 176.300 -0.258 0.000 1.119 342 R CA 0.438 56.430 56.100 -0.179 0.000 0.970 342 R CB -0.881 29.283 30.300 -0.226 0.000 0.864 342 R HN 0.178 nan 8.270 nan 0.000 0.440 343 V N 0.808 120.525 119.914 -0.329 0.000 2.332 343 V HA -0.217 3.902 4.120 -0.002 0.000 0.248 343 V C 2.564 178.533 176.094 -0.209 0.000 1.055 343 V CA 1.652 63.784 62.300 -0.281 0.000 1.038 343 V CB -0.491 31.192 31.823 -0.233 0.000 0.651 343 V HN 0.022 nan 8.190 nan 0.000 0.450 344 V N 0.033 119.821 119.914 -0.211 0.000 2.343 344 V HA -0.260 3.860 4.120 -0.002 0.000 0.247 344 V C 2.276 178.258 176.094 -0.186 0.000 1.051 344 V CA 2.213 64.385 62.300 -0.213 0.000 1.036 344 V CB -0.732 30.931 31.823 -0.266 0.000 0.654 344 V HN 0.537 nan 8.190 nan 0.000 0.451 345 D N -0.222 120.080 120.400 -0.164 0.000 2.123 345 D HA -0.167 4.472 4.640 -0.002 0.000 0.196 345 D C 1.887 178.118 176.300 -0.115 0.000 0.992 345 D CA 1.225 55.152 54.000 -0.123 0.000 0.833 345 D CB -0.287 40.449 40.800 -0.107 0.000 0.954 345 D HN 0.328 nan 8.370 nan 0.000 0.455 346 L N 0.225 121.355 121.223 -0.156 0.000 2.005 346 L HA -0.105 4.234 4.340 -0.002 0.000 0.207 346 L C 2.269 179.052 176.870 -0.145 0.000 1.072 346 L CA 1.208 55.955 54.840 -0.156 0.000 0.744 346 L CB -0.588 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 0.061 119.864 119.914 -0.185 0.000 2.317 347 V HA -0.375 3.744 4.120 -0.002 0.000 0.251 347 V C 2.777 178.684 176.094 -0.310 0.000 1.065 347 V CA 2.330 64.480 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 -1.734 118.636 120.500 -0.217 0.000 2.092 348 R HA -0.158 4.181 4.340 -0.002 0.000 0.231 348 R C 2.290 178.518 176.300 -0.120 0.000 1.119 348 R CA 1.891 57.878 56.100 -0.190 0.000 0.970 348 R CB -0.422 29.798 30.300 -0.134 0.000 0.864 348 R HN 0.690 nan 8.270 nan 0.000 0.440 349 Y N 1.117 121.304 120.300 -0.189 0.000 2.109 349 Y HA -0.204 4.345 4.550 -0.001 0.000 0.285 349 Y C 2.206 178.021 175.900 -0.141 0.000 1.131 349 Y CA 1.655 59.675 58.100 -0.134 0.000 1.121 349 Y CB -0.202 38.185 38.460 -0.121 0.000 0.987 349 Y HN -0.111 nan 8.280 nan 0.000 0.495 350 M N 0.208 119.765 119.600 -0.072 0.000 2.103 350 M HA -0.355 4.124 4.480 -0.002 0.000 0.255 350 M C 2.381 178.620 176.300 -0.101 0.000 1.074 350 M CA 2.143 57.286 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 -0.247 122.432 122.820 -0.235 0.000 1.969 351 A HA 0.078 4.397 4.320 -0.002 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 -0.660 18.003 19.000 -0.563 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 0.001 4.320 4.320 -0.002 0.000 0.216 352 A C 2.048 179.552 177.584 -0.134 0.000 1.170 352 A CA 1.790 53.744 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 0.439 nan 8.150 nan 0.000 0.447 353 K N -0.056 120.234 120.400 -0.183 0.000 2.103 353 K HA -0.101 4.219 4.320 -0.002 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 -0.051 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 0.025 120.473 120.400 0.080 0.000 2.178 354 D HA -0.097 4.542 4.640 -0.002 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 -0.100 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 1.062 123.903 122.820 0.035 0.000 1.872 355 A HA 0.059 4.378 4.320 -0.002 0.000 0.214 355 A C 2.320 179.903 177.584 -0.002 0.000 1.187 355 A CA 1.805 53.852 52.037 0.018 0.000 0.614 355 A CB -0.744 18.258 19.000 0.003 0.000 0.826 355 A HN 0.200 nan 8.150 nan 0.000 0.442 356 A N 0.135 122.943 122.820 -0.020 0.000 1.948 356 A HA -0.153 4.166 4.320 -0.002 0.000 0.220 356 A C 2.428 179.999 177.584 -0.022 0.000 1.177 356 A CA 2.832 54.852 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 -3.917 111.771 115.700 -0.021 0.000 2.655 357 S HA 0.502 4.971 4.470 -0.002 0.000 0.231 357 S C 0.572 175.164 174.600 -0.014 0.000 1.044 357 S CA 0.744 58.930 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 0.980 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 4.469 4.470 -0.002 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