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 1i32_1_F 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 0.000 177.567 177.584 -0.029 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 P HA 0.319 nan 4.420 nan 0.000 0.264 2 P C -0.168 177.107 177.300 -0.043 0.000 1.193 2 P CA 0.087 63.158 63.100 -0.048 0.000 0.763 2 P CB 0.336 32.013 31.700 -0.038 0.000 0.810 3 I N 3.654 124.172 120.570 -0.088 0.000 2.581 3 I HA 0.001 4.171 4.170 -0.000 0.000 0.285 3 I C 0.847 176.940 176.117 -0.041 0.000 1.129 3 I CA -0.205 61.028 61.300 -0.113 0.000 1.397 3 I CB 0.128 37.969 38.000 -0.266 0.000 1.399 3 I HN 0.081 nan 8.210 nan 0.000 0.537 4 K N 7.444 127.874 120.400 0.049 0.000 2.338 4 K HA 0.306 4.626 4.320 -0.000 0.000 0.290 4 K C -0.301 176.353 176.600 0.091 0.000 1.069 4 K CA -0.188 56.146 56.287 0.079 0.000 0.941 4 K CB 0.903 33.461 32.500 0.097 0.000 1.023 4 K HN 0.524 nan 8.250 nan 0.000 0.477 5 V N -0.911 119.031 119.914 0.047 0.000 2.960 5 V HA 0.967 5.087 4.120 -0.000 0.000 0.315 5 V C 0.069 176.162 176.094 -0.003 0.000 1.087 5 V CA -0.952 61.353 62.300 0.008 0.000 0.982 5 V CB 2.169 33.983 31.823 -0.016 0.000 1.039 5 V HN 0.664 nan 8.190 nan 0.000 0.437 6 G N 2.772 111.499 108.800 -0.122 0.000 2.662 6 G HA2 0.672 4.632 3.960 -0.000 0.000 0.302 6 G HA3 0.672 4.632 3.960 -0.000 0.000 0.302 6 G C -1.234 173.629 174.900 -0.061 0.000 1.389 6 G CA -0.710 44.355 45.100 -0.058 0.000 0.998 6 G HN 0.685 nan 8.290 nan 0.000 0.502 7 I N 2.134 122.763 120.570 0.098 0.000 2.328 7 I HA 0.225 4.394 4.170 -0.000 0.000 0.287 7 I C -0.431 175.810 176.117 0.207 0.000 1.012 7 I CA -1.015 60.355 61.300 0.116 0.000 1.195 7 I CB 1.207 39.302 38.000 0.157 0.000 1.350 7 I HN 0.406 nan 8.210 nan 0.000 0.464 8 N N 5.130 123.957 118.700 0.211 0.000 2.439 8 N HA 0.538 5.277 4.740 -0.000 0.000 0.249 8 N C 0.013 175.687 175.510 0.274 0.000 1.003 8 N CA 0.256 53.487 53.050 0.302 0.000 0.942 8 N CB 0.921 39.636 38.487 0.381 0.000 1.115 8 N HN 0.868 nan 8.380 nan 0.000 0.505 9 G N 3.031 111.987 108.800 0.260 0.000 3.251 9 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.680 9 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.680 9 G C -0.769 174.288 174.900 0.261 0.000 1.129 9 G CA -0.763 44.483 45.100 0.244 0.000 0.994 9 G HN 0.488 nan 8.290 nan 0.000 0.450 10 F N 3.760 123.719 119.950 0.015 0.000 2.899 10 F HA 0.527 5.054 4.527 -0.000 0.000 0.308 10 F C 1.243 177.048 175.800 0.008 0.000 1.221 10 F CA -0.161 57.788 58.000 -0.084 0.000 1.265 10 F CB 0.058 38.837 39.000 -0.367 0.000 1.253 10 F HN 0.658 nan 8.300 nan 0.000 0.534 11 G N 0.629 109.438 108.800 0.016 0.000 2.531 11 G HA2 0.122 4.082 3.960 -0.000 0.000 0.253 11 G HA3 0.122 4.082 3.960 -0.000 0.000 0.253 11 G C 1.168 176.025 174.900 -0.072 0.000 1.439 11 G CA -0.326 44.784 45.100 0.017 0.000 1.056 11 G HN 0.099 nan 8.290 nan 0.000 0.555 12 R N -0.778 119.728 120.500 0.009 0.000 2.096 12 R HA -0.104 4.236 4.340 -0.000 0.000 0.240 12 R C 2.533 178.840 176.300 0.012 0.000 1.139 12 R CA 1.010 57.123 56.100 0.022 0.000 0.952 12 R CB -0.852 29.500 30.300 0.086 0.000 0.854 12 R HN 0.490 nan 8.270 nan 0.000 0.436 13 I N -0.472 120.125 120.570 0.045 0.000 2.142 13 I HA -0.147 4.023 4.170 -0.000 0.000 0.240 13 I C 2.447 178.570 176.117 0.011 0.000 1.078 13 I CA 1.602 62.947 61.300 0.075 0.000 1.343 13 I CB -1.987 36.088 38.000 0.125 0.000 1.046 13 I HN 0.193 nan 8.210 nan 0.000 0.405 14 G N 1.338 110.123 108.800 -0.025 0.000 2.553 14 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 14 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 14 G C 1.881 176.656 174.900 -0.210 0.000 1.195 14 G CA 0.769 45.843 45.100 -0.044 0.000 0.779 14 G HN 0.323 nan 8.290 nan 0.000 0.577 15 R N -0.779 119.352 120.500 -0.616 0.000 2.083 15 R HA -0.046 4.294 4.340 -0.000 0.000 0.237 15 R C 2.780 179.012 176.300 -0.113 0.000 1.137 15 R CA 1.487 57.224 56.100 -0.605 0.000 0.951 15 R CB -0.467 29.469 30.300 -0.607 0.000 0.851 15 R HN 0.276 nan 8.270 nan 0.000 0.434 16 M N 0.382 119.937 119.600 -0.074 0.000 2.082 16 M HA -0.174 4.305 4.480 -0.000 0.000 0.258 16 M C 2.434 178.671 176.300 -0.106 0.000 1.069 16 M CA 1.554 56.836 55.300 -0.030 0.000 1.102 16 M CB -0.793 31.825 32.600 0.029 0.000 1.336 16 M HN 0.018 nan 8.290 nan 0.000 0.404 17 V N -0.271 119.600 119.914 -0.071 0.000 2.295 17 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 17 V C 2.204 178.248 176.094 -0.084 0.000 1.049 17 V CA 1.855 64.091 62.300 -0.108 0.000 1.024 17 V CB -0.917 30.878 31.823 -0.046 0.000 0.648 17 V HN 0.288 nan 8.190 nan 0.000 0.447 18 F N 1.059 120.952 119.950 -0.095 0.000 2.095 18 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 18 F C 2.579 178.298 175.800 -0.134 0.000 1.104 18 F CA 1.993 59.963 58.000 -0.050 0.000 1.232 18 F CB -0.505 38.582 39.000 0.145 0.000 0.987 18 F HN 0.174 nan 8.300 nan 0.000 0.475 19 Q N -0.024 119.698 119.800 -0.129 0.000 2.135 19 Q HA -0.206 4.133 4.340 -0.000 0.000 0.204 19 Q C 2.442 178.232 176.000 -0.350 0.000 0.981 19 Q CA 1.475 57.177 55.803 -0.169 0.000 0.856 19 Q CB -0.592 28.213 28.738 0.112 0.000 0.902 19 Q HN 0.549 nan 8.270 nan 0.000 0.425 20 A N 1.049 123.581 122.820 -0.480 0.000 1.933 20 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 20 A C 2.035 179.232 177.584 -0.644 0.000 1.175 20 A CA 1.137 52.712 52.037 -0.769 0.000 0.628 20 A CB -0.594 17.889 19.000 -0.861 0.000 0.814 20 A HN 0.291 nan 8.150 nan 0.000 0.444 21 I N -0.477 119.770 120.570 -0.539 0.000 2.113 21 I HA -0.338 3.832 4.170 -0.000 0.000 0.238 21 I C 2.569 178.380 176.117 -0.509 0.000 1.070 21 I CA 1.456 62.464 61.300 -0.486 0.000 1.332 21 I CB -0.732 36.995 38.000 -0.455 0.000 1.044 21 I HN 0.382 nan 8.210 nan 0.000 0.402 22 C N 0.522 119.394 119.300 -0.713 0.000 2.413 22 C HA -0.210 4.250 4.460 -0.000 0.000 0.276 22 C C 2.580 177.331 174.990 -0.399 0.000 1.248 22 C CA 1.148 59.718 59.018 -0.747 0.000 1.742 22 C CB -1.165 25.714 27.740 -1.435 0.000 2.017 22 C HN 0.575 nan 8.230 nan 0.000 0.481 23 D N 0.297 120.553 120.400 -0.241 0.000 2.123 23 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 23 D C 2.126 178.410 176.300 -0.026 0.000 0.992 23 D CA 1.326 55.346 54.000 0.034 0.000 0.833 23 D CB -0.246 40.621 40.800 0.112 0.000 0.954 23 D HN 0.562 nan 8.370 nan 0.000 0.455 24 Q N -0.935 118.769 119.800 -0.160 0.000 2.482 24 Q HA 0.136 4.476 4.340 -0.000 0.000 0.209 24 Q C 1.090 177.025 176.000 -0.109 0.000 0.961 24 Q CA 0.498 56.228 55.803 -0.122 0.000 0.945 24 Q CB 0.296 28.914 28.738 -0.200 0.000 1.012 24 Q HN 0.431 nan 8.270 nan 0.000 0.515 25 G N 0.775 109.499 108.800 -0.127 0.000 2.221 25 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.265 25 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.265 25 G C 0.345 175.160 174.900 -0.143 0.000 1.041 25 G CA 0.092 45.125 45.100 -0.113 0.000 0.807 25 G HN 0.267 nan 8.290 nan 0.000 0.502 26 L N -0.479 120.626 121.223 -0.197 0.000 2.354 26 L HA 0.443 4.783 4.340 -0.000 0.000 0.212 26 L C 1.683 178.413 176.870 -0.234 0.000 1.091 26 L CA -0.057 54.664 54.840 -0.199 0.000 0.828 26 L CB -0.226 41.704 42.059 -0.215 0.000 0.973 26 L HN 0.470 nan 8.230 nan 0.000 0.461 27 I N 0.610 121.008 120.570 -0.287 0.000 2.821 27 I HA 0.278 4.448 4.170 -0.000 0.000 0.294 27 I C 1.350 177.265 176.117 -0.337 0.000 1.210 27 I CA 1.167 62.267 61.300 -0.333 0.000 1.430 27 I CB -0.239 37.553 38.000 -0.346 0.000 1.356 27 I HN 0.425 nan 8.210 nan 0.000 0.563 28 G N 4.254 112.740 108.800 -0.523 0.000 4.677 28 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.215 28 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.215 28 G C 0.910 175.674 174.900 -0.227 0.000 1.506 28 G CA 0.871 45.709 45.100 -0.438 0.000 1.016 28 G HN 0.911 nan 8.290 nan 0.000 0.653 29 T N -0.871 113.588 114.554 -0.158 0.000 2.545 29 T HA 0.025 4.375 4.350 -0.000 0.000 0.261 29 T C 1.863 176.496 174.700 -0.112 0.000 1.097 29 T CA 2.095 64.131 62.100 -0.107 0.000 1.189 29 T CB -0.388 68.428 68.868 -0.087 0.000 0.863 29 T HN 0.444 nan 8.240 nan 0.000 0.405 30 E N 1.024 121.146 120.200 -0.129 0.000 2.060 30 E HA 0.252 4.602 4.350 -0.000 0.000 0.189 30 E C 0.834 177.346 176.600 -0.146 0.000 0.974 30 E CA 0.525 56.849 56.400 -0.128 0.000 0.808 30 E CB 0.068 29.689 29.700 -0.131 0.000 0.768 30 E HN 0.580 nan 8.360 nan 0.000 0.453 31 I N 1.501 121.965 120.570 -0.176 0.000 2.433 31 I HA 0.149 4.319 4.170 -0.000 0.000 0.292 31 I C -0.330 175.675 176.117 -0.187 0.000 1.001 31 I CA -0.669 60.529 61.300 -0.169 0.000 1.119 31 I CB 1.935 39.830 38.000 -0.175 0.000 1.289 31 I HN -0.216 nan 8.210 nan 0.000 0.438 32 D N 6.677 127.017 120.400 -0.100 0.000 2.473 32 D HA 0.174 4.814 4.640 -0.000 0.000 0.226 32 D C -0.553 175.828 176.300 0.134 0.000 1.089 32 D CA -0.372 53.617 54.000 -0.017 0.000 0.883 32 D CB 1.435 42.278 40.800 0.072 0.000 1.029 32 D HN 0.122 nan 8.370 nan 0.000 0.517 33 V N 5.498 125.543 119.914 0.218 0.000 2.302 33 V HA -0.037 4.082 4.120 -0.000 0.000 0.244 33 V C 1.985 178.207 176.094 0.213 0.000 1.160 33 V CA -0.225 62.214 62.300 0.230 0.000 1.127 33 V CB 0.340 32.379 31.823 0.359 0.000 1.253 33 V HN 0.428 nan 8.190 nan 0.000 0.496 34 V N 3.186 123.195 119.914 0.158 0.000 2.324 34 V HA -0.109 4.011 4.120 -0.000 0.000 0.250 34 V C 1.105 177.233 176.094 0.057 0.000 1.060 34 V CA 2.016 64.382 62.300 0.111 0.000 1.042 34 V CB -0.697 31.203 31.823 0.128 0.000 0.650 34 V HN 0.976 nan 8.190 nan 0.000 0.450 35 A N -1.305 121.553 122.820 0.064 0.000 2.583 35 A HA 0.625 4.945 4.320 -0.000 0.000 0.292 35 A C -1.115 176.445 177.584 -0.040 0.000 1.045 35 A CA 0.050 52.077 52.037 -0.016 0.000 0.672 35 A CB 1.346 20.350 19.000 0.007 0.000 1.283 35 A HN 0.824 nan 8.150 nan 0.000 0.419 36 V N -0.951 118.836 119.914 -0.212 0.000 2.628 36 V HA 0.916 5.036 4.120 -0.000 0.000 0.306 36 V C -0.480 175.509 176.094 -0.176 0.000 1.045 36 V CA -0.807 61.315 62.300 -0.297 0.000 0.905 36 V CB 1.317 32.576 31.823 -0.940 0.000 0.997 36 V HN 1.048 nan 8.190 nan 0.000 0.436 37 V N 3.433 123.331 119.914 -0.027 0.000 2.495 37 V HA 0.740 4.860 4.120 -0.000 0.000 0.298 37 V C -0.460 175.698 176.094 0.106 0.000 1.031 37 V CA -0.076 62.242 62.300 0.030 0.000 0.871 37 V CB 1.354 33.212 31.823 0.058 0.000 0.988 37 V HN 1.148 nan 8.190 nan 0.000 0.432 38 D N 2.553 123.036 120.400 0.138 0.000 2.692 38 D HA 0.279 4.919 4.640 -0.000 0.000 0.290 38 D C 0.570 176.992 176.300 0.203 0.000 1.281 38 D CA -0.546 53.585 54.000 0.218 0.000 0.804 38 D CB 2.022 43.019 40.800 0.329 0.000 1.331 38 D HN 0.269 nan 8.370 nan 0.000 0.432 39 M N -0.033 119.689 119.600 0.203 0.000 2.446 39 M HA -0.022 4.458 4.480 -0.000 0.000 0.263 39 M C 1.009 177.388 176.300 0.131 0.000 1.066 39 M CA 1.092 56.481 55.300 0.147 0.000 1.087 39 M CB -0.922 31.757 32.600 0.131 0.000 1.406 39 M HN 0.163 nan 8.290 nan 0.000 0.459 40 S N -0.147 115.668 115.700 0.192 0.000 2.570 40 S HA 0.442 4.912 4.470 -0.000 0.000 0.286 40 S C 0.561 175.252 174.600 0.150 0.000 1.099 40 S CA -0.585 57.680 58.200 0.108 0.000 0.913 40 S CB 1.622 64.835 63.200 0.021 0.000 1.085 40 S HN 0.383 nan 8.310 nan 0.000 0.480 41 T N 0.225 114.803 114.554 0.040 0.000 3.182 41 T HA 0.284 4.634 4.350 -0.000 0.000 0.277 41 T C 0.176 174.843 174.700 -0.054 0.000 1.013 41 T CA -0.445 61.699 62.100 0.074 0.000 0.900 41 T CB -0.451 68.447 68.868 0.050 0.000 1.098 41 T HN 0.443 nan 8.240 nan 0.000 0.543 42 N N 1.929 120.484 118.700 -0.241 0.000 2.434 42 N HA 0.285 5.025 4.740 -0.000 0.000 0.273 42 N C 1.395 176.691 175.510 -0.357 0.000 1.210 42 N CA 0.241 53.143 53.050 -0.247 0.000 0.992 42 N CB 0.844 39.200 38.487 -0.218 0.000 1.355 42 N HN 0.469 nan 8.380 nan 0.000 0.495 43 A N 3.905 126.673 122.820 -0.087 0.000 1.972 43 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 43 A C 1.886 179.529 177.584 0.099 0.000 1.169 43 A CA 1.178 53.267 52.037 0.086 0.000 0.635 43 A CB -0.198 18.867 19.000 0.108 0.000 0.810 43 A HN 0.755 nan 8.150 nan 0.000 0.446 44 E N -1.597 118.638 120.200 0.059 0.000 2.077 44 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 44 E C 1.874 178.585 176.600 0.185 0.000 0.989 44 E CA 1.513 57.980 56.400 0.112 0.000 0.800 44 E CB -0.317 29.431 29.700 0.079 0.000 0.746 44 E HN 0.797 nan 8.360 nan 0.000 0.452 45 Y N 0.625 120.913 120.300 -0.021 0.000 2.200 45 Y HA -0.209 4.341 4.550 -0.000 0.000 0.290 45 Y C 1.880 177.932 175.900 0.254 0.000 1.137 45 Y CA 1.141 59.276 58.100 0.059 0.000 1.163 45 Y CB -0.293 38.103 38.460 -0.107 0.000 0.988 45 Y HN -0.073 nan 8.280 nan 0.000 0.518 46 F N -0.066 119.973 119.950 0.149 0.000 2.134 46 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 46 F C 2.661 178.532 175.800 0.119 0.000 1.097 46 F CA 0.949 59.025 58.000 0.127 0.000 1.264 46 F CB -1.574 37.552 39.000 0.209 0.000 1.001 46 F HN 0.122 nan 8.300 nan 0.000 0.479 47 A N -0.564 122.454 122.820 0.330 0.000 1.883 47 A HA -0.282 4.037 4.320 -0.000 0.000 0.217 47 A C 2.169 179.871 177.584 0.197 0.000 1.186 47 A CA 1.764 53.950 52.037 0.248 0.000 0.624 47 A CB -1.604 17.523 19.000 0.212 0.000 0.822 47 A HN 0.462 nan 8.150 nan 0.000 0.444 48 Y N 0.611 120.968 120.300 0.094 0.000 2.128 48 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 48 Y C 2.448 178.393 175.900 0.075 0.000 1.154 48 Y CA 2.348 60.514 58.100 0.110 0.000 1.149 48 Y CB -0.672 37.843 38.460 0.092 0.000 0.976 48 Y HN 0.454 nan 8.280 nan 0.000 0.505 49 Q N -0.626 119.036 119.800 -0.231 0.000 2.170 49 Q HA -0.203 4.137 4.340 -0.000 0.000 0.203 49 Q C 2.275 178.198 176.000 -0.128 0.000 0.976 49 Q CA 1.968 57.599 55.803 -0.287 0.000 0.858 49 Q CB -0.158 28.476 28.738 -0.174 0.000 0.907 49 Q HN 0.586 nan 8.270 nan 0.000 0.433 50 M N -0.247 119.355 119.600 0.004 0.000 2.287 50 M HA -0.076 4.403 4.480 -0.000 0.000 0.266 50 M C 1.720 178.000 176.300 -0.032 0.000 1.079 50 M CA 1.095 56.446 55.300 0.084 0.000 1.146 50 M CB 0.098 32.857 32.600 0.266 0.000 1.374 50 M HN -0.022 nan 8.290 nan 0.000 0.435 51 K N -0.505 119.801 120.400 -0.157 0.000 2.365 51 K HA -0.018 4.302 4.320 -0.000 0.000 0.199 51 K C -0.088 176.097 176.600 -0.692 0.000 1.045 51 K CA 0.707 56.745 56.287 -0.413 0.000 0.962 51 K CB 0.129 32.347 32.500 -0.470 0.000 0.759 51 K HN 0.369 nan 8.250 nan 0.000 0.469 52 H N 0.165 119.139 119.070 -0.160 0.000 2.823 52 H HA 0.241 4.797 4.556 -0.000 0.000 0.332 52 H C -1.520 173.719 175.328 -0.148 0.000 0.980 52 H CA -0.809 55.139 56.048 -0.166 0.000 1.286 52 H CB 1.508 31.126 29.762 -0.240 0.000 1.541 52 H HN -0.004 nan 8.280 nan 0.000 0.521 53 D N 1.717 122.133 120.400 0.026 0.000 2.549 53 D HA 0.188 4.828 4.640 -0.000 0.000 0.251 53 D C 0.848 177.150 176.300 0.003 0.000 1.153 53 D CA -0.346 53.672 54.000 0.030 0.000 0.861 53 D CB 1.533 42.392 40.800 0.097 0.000 1.207 53 D HN 0.327 nan 8.370 nan 0.000 0.543 54 T N 1.617 116.168 114.554 -0.005 0.000 2.699 54 T HA -0.148 4.201 4.350 -0.000 0.000 0.268 54 T C 1.657 176.304 174.700 -0.088 0.000 1.036 54 T CA 1.117 63.201 62.100 -0.026 0.000 1.147 54 T CB 0.088 68.955 68.868 -0.002 0.000 0.862 54 T HN 0.286 nan 8.240 nan 0.000 0.446 55 V N -0.015 119.798 119.914 -0.168 0.000 2.672 55 V HA 0.026 4.145 4.120 -0.000 0.000 0.242 55 V C 1.909 177.721 176.094 -0.470 0.000 1.059 55 V CA 0.913 62.999 62.300 -0.357 0.000 1.081 55 V CB -0.291 31.210 31.823 -0.537 0.000 0.752 55 V HN 0.513 nan 8.190 nan 0.000 0.472 56 H N 0.090 119.105 119.070 -0.091 0.000 2.551 56 H HA 0.413 4.969 4.556 -0.000 0.000 0.271 56 H C 1.410 176.637 175.328 -0.168 0.000 0.984 56 H CA 0.816 56.744 56.048 -0.200 0.000 1.164 56 H CB 0.338 29.982 29.762 -0.197 0.000 1.437 56 H HN 0.475 nan 8.280 nan 0.000 0.550 57 G N 1.532 110.310 108.800 -0.036 0.000 2.525 57 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.248 57 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.248 57 G C -0.180 174.702 174.900 -0.029 0.000 1.238 57 G CA -0.256 44.821 45.100 -0.038 0.000 0.926 57 G HN 0.394 nan 8.290 nan 0.000 0.574 58 R N 1.838 122.303 120.500 -0.058 0.000 2.457 58 R HA 0.607 4.947 4.340 -0.000 0.000 0.284 58 R C -1.642 174.562 176.300 -0.160 0.000 1.024 58 R CA -0.940 55.093 56.100 -0.112 0.000 1.025 58 R CB 0.883 31.123 30.300 -0.099 0.000 1.063 58 R HN 0.594 nan 8.270 nan 0.000 0.493 59 P HA 0.103 nan 4.420 nan 0.000 0.275 59 P C -0.791 176.210 177.300 -0.499 0.000 1.228 59 P CA -0.319 62.447 63.100 -0.557 0.000 0.786 59 P CB 0.969 31.978 31.700 -1.151 0.000 0.927 60 K N 1.259 121.449 120.400 -0.349 0.000 2.487 60 K HA 0.045 4.365 4.320 -0.000 0.000 0.192 60 K C 0.793 177.358 176.600 -0.059 0.000 1.027 60 K CA 0.615 56.834 56.287 -0.114 0.000 1.054 60 K CB -0.646 31.880 32.500 0.043 0.000 0.824 60 K HN 0.614 nan 8.250 nan 0.000 0.510 61 Y N -0.766 119.542 120.300 0.014 0.000 2.631 61 Y HA 0.521 5.071 4.550 -0.000 0.000 0.328 61 Y C 0.346 176.260 175.900 0.024 0.000 1.118 61 Y CA -1.653 56.454 58.100 0.013 0.000 1.206 61 Y CB 0.084 38.544 38.460 0.001 0.000 1.337 61 Y HN -0.137 nan 8.280 nan 0.000 0.515 62 T N -0.302 114.390 114.554 0.230 0.000 2.767 62 T HA 0.697 5.047 4.350 -0.000 0.000 0.284 62 T C -0.953 173.889 174.700 0.235 0.000 0.973 62 T CA -0.642 61.548 62.100 0.150 0.000 0.996 62 T CB 0.825 69.757 68.868 0.107 0.000 0.927 62 T HN 0.626 nan 8.240 nan 0.000 0.456 63 V N 3.330 123.357 119.914 0.188 0.000 2.540 63 V HA 0.684 4.804 4.120 -0.000 0.000 0.302 63 V C -0.137 176.049 176.094 0.153 0.000 1.035 63 V CA -0.743 61.690 62.300 0.221 0.000 0.873 63 V CB 1.481 33.465 31.823 0.268 0.000 0.992 63 V HN 1.077 nan 8.190 nan 0.000 0.428 64 E N 2.952 123.241 120.200 0.148 0.000 2.383 64 E HA 0.791 5.141 4.350 -0.000 0.000 0.275 64 E C -1.328 175.340 176.600 0.114 0.000 0.918 64 E CA -0.859 55.611 56.400 0.117 0.000 0.764 64 E CB 2.433 32.189 29.700 0.094 0.000 1.252 64 E HN 0.814 nan 8.360 nan 0.000 0.449 65 A N 2.959 125.840 122.820 0.102 0.000 2.287 65 A HA 0.618 4.938 4.320 -0.000 0.000 0.317 65 A C -0.368 177.254 177.584 0.064 0.000 1.220 65 A CA -0.463 51.629 52.037 0.091 0.000 0.835 65 A CB 0.620 19.682 19.000 0.102 0.000 1.180 65 A HN 0.486 nan 8.150 nan 0.000 0.500 66 V N 0.132 120.076 119.914 0.050 0.000 3.182 66 V HA 0.729 4.849 4.120 -0.000 0.000 0.311 66 V C -0.501 175.607 176.094 0.024 0.000 1.221 66 V CA -1.187 61.134 62.300 0.034 0.000 1.060 66 V CB 1.555 33.395 31.823 0.028 0.000 1.164 66 V HN 0.737 nan 8.190 nan 0.000 0.466 67 K N 0.630 121.040 120.400 0.016 0.000 2.221 67 K HA 0.462 4.781 4.320 -0.000 0.000 0.258 67 K C 1.125 177.727 176.600 0.004 0.000 0.944 67 K CA 0.151 56.443 56.287 0.009 0.000 0.823 67 K CB 1.930 34.435 32.500 0.008 0.000 1.113 67 K HN 0.886 nan 8.250 nan 0.000 0.431 68 S N 0.778 116.477 115.700 -0.001 0.000 2.368 68 S HA -0.088 4.381 4.470 -0.000 0.000 0.225 68 S C 0.703 175.300 174.600 -0.004 0.000 1.030 68 S CA 0.658 58.855 58.200 -0.006 0.000 0.999 68 S CB 0.026 63.220 63.200 -0.010 0.000 0.844 68 S HN 0.405 nan 8.310 nan 0.000 0.459 69 S N 2.232 117.930 115.700 -0.003 0.000 2.521 69 S HA 0.503 4.973 4.470 -0.000 0.000 0.295 69 S C -2.412 172.188 174.600 -0.000 0.000 1.098 69 S CA -1.328 56.870 58.200 -0.002 0.000 0.999 69 S CB 2.196 65.394 63.200 -0.004 0.000 1.034 69 S HN 0.213 nan 8.310 nan 0.000 0.483 70 P HA -0.015 nan 4.420 nan 0.000 0.236 70 P C 0.566 177.866 177.300 0.001 0.000 1.172 70 P CA 0.657 63.758 63.100 0.002 0.000 0.759 70 P CB -0.000 31.701 31.700 0.003 0.000 0.843 71 S N -0.090 115.610 115.700 -0.001 0.000 2.387 71 S HA 0.008 4.478 4.470 -0.000 0.000 0.221 71 S C 1.224 175.822 174.600 -0.003 0.000 1.041 71 S CA 0.184 58.383 58.200 -0.002 0.000 0.959 71 S CB -1.058 62.140 63.200 -0.003 0.000 0.843 71 S HN 0.199 nan 8.310 nan 0.000 0.488 72 V N 3.343 123.255 119.914 -0.003 0.000 2.814 72 V HA 0.053 4.173 4.120 -0.000 0.000 0.307 72 V C 1.584 177.675 176.094 -0.004 0.000 1.089 72 V CA 0.022 62.320 62.300 -0.004 0.000 1.212 72 V CB 0.428 32.249 31.823 -0.004 0.000 0.912 72 V HN 0.480 nan 8.190 nan 0.000 0.497 73 E N 3.694 123.890 120.200 -0.006 0.000 2.076 73 E HA -0.042 4.307 4.350 -0.000 0.000 0.190 73 E C 0.896 177.492 176.600 -0.006 0.000 0.979 73 E CA 1.360 57.756 56.400 -0.007 0.000 0.807 73 E CB -0.508 29.186 29.700 -0.010 0.000 0.761 73 E HN 1.036 nan 8.360 nan 0.000 0.454 74 T N -0.957 113.592 114.554 -0.009 0.000 2.812 74 T HA 0.734 5.084 4.350 -0.000 0.000 0.282 74 T C 0.069 174.766 174.700 -0.005 0.000 0.990 74 T CA -0.391 61.703 62.100 -0.009 0.000 0.960 74 T CB 1.822 70.677 68.868 -0.022 0.000 0.948 74 T HN 0.374 nan 8.240 nan 0.000 0.438 75 A N 3.302 126.125 122.820 0.005 0.000 2.624 75 A HA 0.267 4.587 4.320 -0.000 0.000 0.231 75 A C 1.043 178.633 177.584 0.011 0.000 1.034 75 A CA 0.523 52.568 52.037 0.014 0.000 0.754 75 A CB -0.139 18.879 19.000 0.030 0.000 0.953 75 A HN 1.030 nan 8.150 nan 0.000 0.509 76 D N -0.012 120.397 120.400 0.016 0.000 2.562 76 D HA 0.267 4.907 4.640 -0.000 0.000 0.246 76 D C -0.564 175.749 176.300 0.021 0.000 1.347 76 D CA 0.058 54.070 54.000 0.020 0.000 0.800 76 D CB -0.473 40.331 40.800 0.006 0.000 1.111 76 D HN 0.231 nan 8.370 nan 0.000 0.508 77 V N 0.866 120.794 119.914 0.023 0.000 2.760 77 V HA 0.426 4.546 4.120 -0.000 0.000 0.309 77 V C -0.885 175.225 176.094 0.026 0.000 1.077 77 V CA -0.871 61.434 62.300 0.007 0.000 0.910 77 V CB 2.373 34.191 31.823 -0.007 0.000 1.008 77 V HN -0.000 nan 8.190 nan 0.000 0.424 78 L N 4.091 125.317 121.223 0.006 0.000 2.322 78 L HA 0.704 5.044 4.340 -0.000 0.000 0.279 78 L C -0.326 176.571 176.870 0.046 0.000 1.036 78 L CA -0.139 54.724 54.840 0.039 0.000 0.807 78 L CB 2.009 44.065 42.059 -0.006 0.000 1.226 78 L HN 0.482 nan 8.230 nan 0.000 0.433 79 V N 4.522 124.491 119.914 0.092 0.000 2.357 79 V HA 0.396 4.516 4.120 -0.000 0.000 0.281 79 V C -0.477 175.709 176.094 0.153 0.000 1.015 79 V CA -0.716 61.642 62.300 0.096 0.000 0.827 79 V CB 1.598 33.463 31.823 0.071 0.000 1.018 79 V HN 0.409 nan 8.190 nan 0.000 0.432 80 V N 4.669 124.700 119.914 0.195 0.000 2.394 80 V HA 0.412 4.532 4.120 -0.000 0.000 0.282 80 V C 0.884 177.070 176.094 0.153 0.000 1.031 80 V CA -0.698 61.725 62.300 0.205 0.000 0.881 80 V CB 1.359 33.306 31.823 0.207 0.000 0.982 80 V HN 0.961 nan 8.190 nan 0.000 0.451 81 N N 4.220 123.006 118.700 0.144 0.000 2.701 81 N HA -0.268 4.471 4.740 -0.000 0.000 0.250 81 N C 1.230 176.800 175.510 0.101 0.000 1.046 81 N CA 1.572 54.687 53.050 0.108 0.000 0.733 81 N CB -0.913 37.614 38.487 0.068 0.000 0.973 81 N HN 1.403 nan 8.380 nan 0.000 0.541 82 G N -1.254 107.611 108.800 0.109 0.000 2.420 82 G HA2 -0.367 3.592 3.960 -0.000 0.000 0.221 82 G HA3 -0.367 3.592 3.960 -0.000 0.000 0.221 82 G C 0.026 174.993 174.900 0.112 0.000 1.117 82 G CA 0.526 45.683 45.100 0.095 0.000 0.657 82 G HN 0.787 nan 8.290 nan 0.000 0.512 83 H N 2.304 121.397 119.070 0.038 0.000 2.972 83 H HA 0.553 5.109 4.556 -0.000 0.000 0.343 83 H C 0.863 176.223 175.328 0.053 0.000 1.054 83 H CA 0.558 56.629 56.048 0.039 0.000 1.412 83 H CB 0.317 30.099 29.762 0.033 0.000 1.385 83 H HN 0.409 nan 8.280 nan 0.000 0.600 84 R N 4.469 124.696 120.500 -0.456 0.000 2.294 84 R HA 0.330 4.670 4.340 -0.000 0.000 0.319 84 R C -0.773 175.335 176.300 -0.319 0.000 0.984 84 R CA -0.875 55.059 56.100 -0.276 0.000 0.861 84 R CB 0.887 31.072 30.300 -0.192 0.000 1.104 84 R HN 0.483 nan 8.270 nan 0.000 0.451 85 I N 3.052 123.538 120.570 -0.140 0.000 2.433 85 I HA 0.220 4.390 4.170 -0.000 0.000 0.292 85 I C 0.076 176.123 176.117 -0.117 0.000 1.001 85 I CA -0.508 60.719 61.300 -0.122 0.000 1.119 85 I CB 1.574 39.483 38.000 -0.151 0.000 1.289 85 I HN 0.123 nan 8.210 nan 0.000 0.438 86 K N 4.176 124.515 120.400 -0.101 0.000 2.276 86 K HA 0.336 4.656 4.320 -0.000 0.000 0.283 86 K C -1.027 175.512 176.600 -0.102 0.000 1.044 86 K CA -0.328 55.911 56.287 -0.078 0.000 0.944 86 K CB 1.153 33.621 32.500 -0.053 0.000 1.012 86 K HN 0.596 nan 8.250 nan 0.000 0.472 87 C N 4.338 123.603 119.300 -0.059 0.000 2.135 87 C HA 0.245 4.705 4.460 -0.000 0.000 0.345 87 C C 0.490 175.476 174.990 -0.008 0.000 1.067 87 C CA -0.954 58.049 59.018 -0.024 0.000 1.517 87 C CB -0.792 27.013 27.740 0.109 0.000 1.923 87 C HN 0.361 nan 8.230 nan 0.000 0.466 88 V N 3.759 123.646 119.914 -0.046 0.000 2.567 88 V HA 0.278 4.398 4.120 -0.000 0.000 0.289 88 V C 0.356 176.437 176.094 -0.022 0.000 1.049 88 V CA -0.571 61.695 62.300 -0.057 0.000 0.969 88 V CB 1.388 33.133 31.823 -0.130 0.000 0.995 88 V HN 0.695 nan 8.190 nan 0.000 0.471 89 K N 3.610 123.996 120.400 -0.023 0.000 2.382 89 K HA 0.428 4.748 4.320 -0.000 0.000 0.275 89 K C 0.073 176.669 176.600 -0.007 0.000 1.009 89 K CA 0.405 56.694 56.287 0.003 0.000 0.970 89 K CB 0.597 33.092 32.500 -0.008 0.000 0.934 89 K HN 0.868 nan 8.250 nan 0.000 0.479 90 A N 4.026 126.869 122.820 0.039 0.000 2.351 90 A HA 0.334 4.653 4.320 -0.000 0.000 0.257 90 A C -0.602 177.006 177.584 0.040 0.000 1.087 90 A CA -0.350 51.722 52.037 0.058 0.000 0.798 90 A CB 0.360 19.431 19.000 0.118 0.000 1.033 90 A HN 0.713 nan 8.150 nan 0.000 0.488 91 Q N -0.124 119.703 119.800 0.045 0.000 2.399 91 Q HA 0.382 4.722 4.340 -0.000 0.000 0.276 91 Q C 0.647 176.699 176.000 0.086 0.000 1.098 91 Q CA -0.720 55.100 55.803 0.028 0.000 0.827 91 Q CB 1.789 30.506 28.738 -0.035 0.000 1.386 91 Q HN 0.838 nan 8.270 nan 0.000 0.443 92 R N 0.380 120.924 120.500 0.075 0.000 2.073 92 R HA -0.029 4.311 4.340 -0.000 0.000 0.229 92 R C 0.372 176.743 176.300 0.119 0.000 1.120 92 R CA 0.869 57.045 56.100 0.127 0.000 0.967 92 R CB 0.133 30.485 30.300 0.086 0.000 0.862 92 R HN 0.439 nan 8.270 nan 0.000 0.436 93 N N 0.323 119.024 118.700 0.000 0.000 2.417 93 N HA 0.153 4.893 4.740 -0.000 0.000 0.274 93 N C -2.241 173.146 175.510 -0.206 0.000 0.987 93 N CA -2.221 50.766 53.050 -0.105 0.000 0.912 93 N CB 1.882 40.332 38.487 -0.061 0.000 1.177 93 N HN -0.307 nan 8.380 nan 0.000 0.490 94 P HA -0.170 nan 4.420 nan 0.000 0.217 94 P C 0.554 177.753 177.300 -0.169 0.000 1.148 94 P CA 1.325 64.156 63.100 -0.447 0.000 0.834 94 P CB 0.184 31.247 31.700 -1.062 0.000 0.783 95 A N -0.685 122.044 122.820 -0.152 0.000 2.172 95 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 95 A C 1.605 179.158 177.584 -0.053 0.000 1.154 95 A CA 1.441 53.443 52.037 -0.059 0.000 0.701 95 A CB -0.891 18.074 19.000 -0.058 0.000 0.789 95 A HN 0.121 nan 8.150 nan 0.000 0.465 96 D N -0.410 119.939 120.400 -0.084 0.000 2.339 96 D HA 0.146 4.786 4.640 -0.000 0.000 0.217 96 D C 0.207 176.419 176.300 -0.147 0.000 1.050 96 D CA 0.128 54.075 54.000 -0.089 0.000 0.856 96 D CB 0.087 40.844 40.800 -0.073 0.000 0.922 96 D HN 0.381 nan 8.370 nan 0.000 0.518 97 L N 2.942 124.036 121.223 -0.214 0.000 2.367 97 L HA 0.155 4.494 4.340 -0.000 0.000 0.275 97 L C -1.535 175.055 176.870 -0.466 0.000 1.129 97 L CA -1.381 53.169 54.840 -0.484 0.000 0.839 97 L CB 0.785 42.328 42.059 -0.861 0.000 1.133 97 L HN -0.255 nan 8.230 nan 0.000 0.453 98 P HA -0.072 nan 4.420 nan 0.000 0.261 98 P C 0.645 177.865 177.300 -0.133 0.000 1.650 98 P CA 0.160 63.129 63.100 -0.217 0.000 0.846 98 P CB -0.194 31.401 31.700 -0.175 0.000 1.758 99 W N 0.898 122.201 121.300 0.006 0.000 2.335 99 W HA -0.127 4.533 4.660 -0.000 0.000 0.311 99 W C 2.605 179.121 176.519 -0.005 0.000 1.213 99 W CA 0.991 58.337 57.345 0.000 0.000 1.274 99 W CB -1.205 28.258 29.460 0.005 0.000 1.148 99 W HN 0.140 nan 8.180 nan 0.000 0.498 100 G N 0.281 109.216 108.800 0.226 0.000 2.408 100 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.217 100 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.217 100 G C 1.410 176.360 174.900 0.082 0.000 1.150 100 G CA 1.160 46.334 45.100 0.124 0.000 0.776 100 G HN 0.255 nan 8.290 nan 0.000 0.542 101 K N 0.072 120.506 120.400 0.058 0.000 2.288 101 K HA 0.148 4.468 4.320 -0.000 0.000 0.201 101 K C 1.954 178.577 176.600 0.038 0.000 1.048 101 K CA 0.537 56.840 56.287 0.028 0.000 0.956 101 K CB -0.158 32.339 32.500 -0.005 0.000 0.746 101 K HN 0.364 nan 8.250 nan 0.000 0.461 102 L N -0.491 120.775 121.223 0.071 0.000 2.554 102 L HA 0.232 4.571 4.340 -0.000 0.000 0.225 102 L C 0.949 177.883 176.870 0.107 0.000 1.104 102 L CA 0.356 55.246 54.840 0.084 0.000 0.866 102 L CB 0.448 42.572 42.059 0.109 0.000 1.047 102 L HN 0.471 nan 8.230 nan 0.000 0.468 103 G N 0.924 109.792 108.800 0.113 0.000 2.160 103 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.244 103 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.244 103 G C 0.067 175.032 174.900 0.109 0.000 1.022 103 G CA -0.006 45.151 45.100 0.094 0.000 0.741 103 G HN 0.092 nan 8.290 nan 0.000 0.508 104 V N 0.815 120.824 119.914 0.159 0.000 2.432 104 V HA 0.300 4.420 4.120 -0.000 0.000 0.271 104 V C 0.959 177.048 176.094 -0.009 0.000 1.046 104 V CA 0.190 62.553 62.300 0.105 0.000 0.945 104 V CB 1.483 33.416 31.823 0.184 0.000 0.992 104 V HN 0.305 nan 8.190 nan 0.000 0.471 105 D N 2.490 122.883 120.400 -0.012 0.000 2.338 105 D HA 0.057 4.697 4.640 -0.000 0.000 0.224 105 D C -0.160 175.930 176.300 -0.351 0.000 0.967 105 D CA 1.129 55.052 54.000 -0.130 0.000 0.896 105 D CB 0.386 41.181 40.800 -0.008 0.000 1.028 105 D HN 0.542 nan 8.370 nan 0.000 0.493 106 Y N 0.904 121.090 120.300 -0.189 0.000 2.334 106 Y HA 0.391 4.941 4.550 -0.000 0.000 0.336 106 Y C -0.030 175.649 175.900 -0.368 0.000 0.960 106 Y CA -0.745 57.221 58.100 -0.224 0.000 1.164 106 Y CB 1.775 40.146 38.460 -0.149 0.000 1.155 106 Y HN -0.379 nan 8.280 nan 0.000 0.478 107 V N 5.744 125.416 119.914 -0.403 0.000 2.370 107 V HA 0.324 4.444 4.120 -0.000 0.000 0.279 107 V C 0.110 175.994 176.094 -0.351 0.000 1.029 107 V CA -0.813 61.099 62.300 -0.647 0.000 0.870 107 V CB 1.276 32.408 31.823 -1.152 0.000 0.984 107 V HN 0.618 nan 8.190 nan 0.000 0.451 108 I N 4.197 124.627 120.570 -0.234 0.000 2.291 108 I HA 0.242 4.412 4.170 -0.000 0.000 0.292 108 I C 0.309 176.405 176.117 -0.035 0.000 1.064 108 I CA -0.313 60.931 61.300 -0.092 0.000 1.269 108 I CB 0.976 38.956 38.000 -0.034 0.000 1.418 108 I HN 0.587 nan 8.210 nan 0.000 0.485 109 E N 5.595 125.801 120.200 0.010 0.000 2.070 109 E HA 0.126 4.476 4.350 -0.000 0.000 0.282 109 E C 0.198 176.903 176.600 0.175 0.000 1.104 109 E CA -0.203 56.287 56.400 0.151 0.000 0.876 109 E CB 0.509 30.358 29.700 0.247 0.000 1.055 109 E HN 0.551 nan 8.360 nan 0.000 0.401 110 S N 1.181 116.996 115.700 0.191 0.000 2.941 110 S HA 0.028 4.497 4.470 -0.000 0.000 0.251 110 S C 1.007 175.705 174.600 0.163 0.000 1.029 110 S CA 0.060 58.358 58.200 0.164 0.000 1.062 110 S CB -0.199 63.082 63.200 0.136 0.000 0.977 110 S HN 0.435 nan 8.310 nan 0.000 0.552 111 T N -2.171 112.501 114.554 0.196 0.000 3.067 111 T HA 0.402 4.751 4.350 -0.000 0.000 0.257 111 T C 1.842 176.566 174.700 0.040 0.000 1.105 111 T CA 1.035 63.219 62.100 0.140 0.000 1.104 111 T CB -0.539 68.442 68.868 0.189 0.000 0.925 111 T HN 1.380 nan 8.240 nan 0.000 0.498 112 G N 1.234 110.059 108.800 0.041 0.000 2.179 112 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 112 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 112 G C 0.670 175.501 174.900 -0.115 0.000 0.977 112 G CA 0.472 45.568 45.100 -0.006 0.000 0.641 112 G HN 0.570 nan 8.290 nan 0.000 0.533 113 L N -1.244 119.788 121.223 -0.318 0.000 2.590 113 L HA 0.421 4.761 4.340 -0.000 0.000 0.227 113 L C 0.771 177.208 176.870 -0.722 0.000 1.099 113 L CA 0.210 54.681 54.840 -0.616 0.000 0.872 113 L CB 0.138 41.608 42.059 -0.982 0.000 1.088 113 L HN 0.164 nan 8.230 nan 0.000 0.479 114 F N -0.879 119.120 119.950 0.081 0.000 2.831 114 F HA 0.158 4.684 4.527 -0.000 0.000 0.355 114 F C 1.640 177.486 175.800 0.078 0.000 1.341 114 F CA -0.593 57.450 58.000 0.072 0.000 1.201 114 F CB -0.365 38.684 39.000 0.081 0.000 1.058 114 F HN -0.129 nan 8.300 nan 0.000 0.514 115 T N -4.322 110.318 114.554 0.143 0.000 3.160 115 T HA -0.034 4.316 4.350 -0.000 0.000 0.257 115 T C 0.251 175.015 174.700 0.106 0.000 1.147 115 T CA 0.081 62.250 62.100 0.115 0.000 1.064 115 T CB -0.309 68.597 68.868 0.064 0.000 0.949 115 T HN 0.152 nan 8.240 nan 0.000 0.526 116 D N 0.921 121.396 120.400 0.125 0.000 2.280 116 D HA 0.304 4.944 4.640 -0.000 0.000 0.243 116 D C 1.184 177.547 176.300 0.106 0.000 1.129 116 D CA -0.616 53.444 54.000 0.101 0.000 0.848 116 D CB 1.538 42.394 40.800 0.094 0.000 1.107 116 D HN 0.001 nan 8.370 nan 0.000 0.471 117 K N 3.250 123.700 120.400 0.084 0.000 2.071 117 K HA -0.252 4.068 4.320 -0.000 0.000 0.217 117 K C 1.421 178.065 176.600 0.074 0.000 1.054 117 K CA 1.844 58.179 56.287 0.080 0.000 0.937 117 K CB -0.466 32.073 32.500 0.066 0.000 0.719 117 K HN 0.500 nan 8.250 nan 0.000 0.454 118 L N 0.914 122.175 121.223 0.063 0.000 2.017 118 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 118 L C 2.279 179.173 176.870 0.040 0.000 1.073 118 L CA 1.949 56.818 54.840 0.049 0.000 0.745 118 L CB -0.548 41.538 42.059 0.044 0.000 0.894 118 L HN 0.195 nan 8.230 nan 0.000 0.432 119 K N -0.572 119.868 120.400 0.066 0.000 2.097 119 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 119 K C 2.195 178.776 176.600 -0.033 0.000 1.050 119 K CA 1.186 57.506 56.287 0.055 0.000 0.938 119 K CB -0.391 32.234 32.500 0.209 0.000 0.718 119 K HN 0.292 nan 8.250 nan 0.000 0.442 120 A N 1.875 124.727 122.820 0.054 0.000 1.972 120 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 120 A C 1.732 179.329 177.584 0.022 0.000 1.169 120 A CA 1.420 53.496 52.037 0.065 0.000 0.635 120 A CB -0.370 18.723 19.000 0.156 0.000 0.810 120 A HN 0.314 nan 8.150 nan 0.000 0.446 121 E N -0.494 119.717 120.200 0.019 0.000 2.409 121 E HA -0.079 4.271 4.350 -0.000 0.000 0.198 121 E C 1.920 178.508 176.600 -0.021 0.000 1.024 121 E CA 0.364 56.777 56.400 0.023 0.000 0.861 121 E CB -0.311 29.407 29.700 0.030 0.000 0.788 121 E HN 0.650 nan 8.360 nan 0.000 0.521 122 G N 1.049 109.781 108.800 -0.113 0.000 2.462 122 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 122 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 122 G C 1.234 176.084 174.900 -0.084 0.000 1.121 122 G CA 0.667 45.675 45.100 -0.153 0.000 0.758 122 G HN 0.310 nan 8.290 nan 0.000 0.559 123 H N 0.463 119.551 119.070 0.031 0.000 2.357 123 H HA 0.039 4.594 4.556 -0.000 0.000 0.301 123 H C 2.699 178.080 175.328 0.088 0.000 1.082 123 H CA 1.028 57.155 56.048 0.133 0.000 1.342 123 H CB -0.139 29.618 29.762 -0.010 0.000 1.389 123 H HN 0.366 nan 8.280 nan 0.000 0.511 124 I N 0.740 121.381 120.570 0.119 0.000 2.315 124 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 124 I C 2.071 178.214 176.117 0.043 0.000 1.117 124 I CA 1.126 62.447 61.300 0.035 0.000 1.404 124 I CB -0.176 37.815 38.000 -0.016 0.000 1.071 124 I HN 0.114 nan 8.210 nan 0.000 0.419 125 K N 0.826 121.251 120.400 0.042 0.000 2.439 125 K HA -0.023 4.297 4.320 -0.000 0.000 0.197 125 K C 1.929 178.562 176.600 0.055 0.000 1.041 125 K CA 0.965 57.268 56.287 0.026 0.000 0.970 125 K CB -0.158 32.343 32.500 0.001 0.000 0.773 125 K HN 0.409 nan 8.250 nan 0.000 0.479 126 G N -0.198 108.680 108.800 0.130 0.000 2.777 126 G HA2 0.108 4.068 3.960 -0.000 0.000 0.211 126 G HA3 0.108 4.068 3.960 -0.000 0.000 0.211 126 G C 0.869 175.888 174.900 0.199 0.000 1.149 126 G CA 0.524 45.725 45.100 0.168 0.000 0.785 126 G HN 0.398 nan 8.290 nan 0.000 0.536 127 G N -1.558 107.351 108.800 0.182 0.000 2.425 127 G HA2 0.243 4.202 3.960 -0.000 0.000 0.177 127 G HA3 0.243 4.202 3.960 -0.000 0.000 0.177 127 G C 0.448 175.413 174.900 0.109 0.000 0.999 127 G CA 0.116 45.301 45.100 0.142 0.000 0.723 127 G HN 1.030 nan 8.290 nan 0.000 0.491 128 A N 0.276 123.149 122.820 0.088 0.000 2.304 128 A HA 0.776 5.096 4.320 -0.000 0.000 0.271 128 A C 1.155 178.658 177.584 -0.134 0.000 1.091 128 A CA 1.005 52.977 52.037 -0.108 0.000 0.812 128 A CB 0.957 19.750 19.000 -0.345 0.000 1.056 128 A HN 0.354 nan 8.150 nan 0.000 0.489 129 K N -0.304 119.957 120.400 -0.231 0.000 2.190 129 K HA 0.110 4.430 4.320 -0.000 0.000 0.202 129 K C -0.027 176.423 176.600 -0.250 0.000 1.045 129 K CA 0.678 56.817 56.287 -0.246 0.000 0.976 129 K CB 0.048 32.361 32.500 -0.310 0.000 0.849 129 K HN 0.554 nan 8.250 nan 0.000 0.468 130 K N 0.868 121.035 120.400 -0.389 0.000 2.395 130 K HA 0.413 4.733 4.320 -0.000 0.000 0.247 130 K C -1.307 175.185 176.600 -0.179 0.000 0.973 130 K CA -0.839 55.305 56.287 -0.239 0.000 0.828 130 K CB 2.549 34.842 32.500 -0.345 0.000 1.272 130 K HN -0.118 nan 8.250 nan 0.000 0.439 131 V N 1.426 121.312 119.914 -0.046 0.000 2.569 131 V HA 0.319 4.439 4.120 -0.000 0.000 0.301 131 V C -0.738 175.363 176.094 0.011 0.000 1.044 131 V CA -0.985 61.290 62.300 -0.041 0.000 0.874 131 V CB 2.119 33.963 31.823 0.035 0.000 1.002 131 V HN 0.422 nan 8.190 nan 0.000 0.424 132 V N 6.198 126.105 119.914 -0.011 0.000 2.347 132 V HA 0.481 4.601 4.120 -0.000 0.000 0.280 132 V C -0.029 176.080 176.094 0.025 0.000 1.021 132 V CA -0.383 61.917 62.300 0.000 0.000 0.847 132 V CB 1.656 33.461 31.823 -0.031 0.000 0.990 132 V HN 0.692 nan 8.190 nan 0.000 0.444 133 I N 4.409 125.013 120.570 0.056 0.000 2.312 133 I HA 0.189 4.359 4.170 -0.000 0.000 0.291 133 I C 1.083 177.266 176.117 0.109 0.000 1.031 133 I CA -0.030 61.328 61.300 0.097 0.000 1.293 133 I CB 1.553 39.620 38.000 0.112 0.000 1.403 133 I HN 0.703 nan 8.210 nan 0.000 0.484 134 S N 4.916 120.697 115.700 0.134 0.000 3.227 134 S HA 0.595 5.065 4.470 -0.000 0.000 0.249 134 S C 0.175 174.970 174.600 0.326 0.000 1.322 134 S CA -0.366 57.968 58.200 0.223 0.000 1.253 134 S CB -0.394 62.917 63.200 0.184 0.000 1.076 134 S HN 0.780 nan 8.310 nan 0.000 0.471 135 A N 0.592 123.551 122.820 0.232 0.000 2.544 135 A HA 0.718 5.038 4.320 -0.000 0.000 0.291 135 A C -3.371 174.267 177.584 0.090 0.000 1.055 135 A CA -1.518 50.597 52.037 0.130 0.000 0.651 135 A CB 0.007 19.060 19.000 0.088 0.000 1.296 135 A HN 0.279 nan 8.150 nan 0.000 0.431 136 P HA 0.439 nan 4.420 nan 0.000 0.269 136 P C -0.370 176.954 177.300 0.039 0.000 1.209 136 P CA 0.499 63.617 63.100 0.029 0.000 0.776 136 P CB 0.900 32.601 31.700 0.002 0.000 0.876 137 A N 1.828 124.670 122.820 0.036 0.000 2.384 137 A HA 0.765 5.085 4.320 -0.000 0.000 0.312 137 A C -0.339 177.264 177.584 0.033 0.000 1.113 137 A CA -0.314 51.750 52.037 0.044 0.000 0.779 137 A CB 1.120 20.152 19.000 0.053 0.000 1.307 137 A HN 0.521 nan 8.150 nan 0.000 0.436 138 S N -0.931 114.793 115.700 0.040 0.000 2.634 138 S HA 0.771 5.241 4.470 -0.000 0.000 0.296 138 S C 0.552 175.176 174.600 0.040 0.000 1.104 138 S CA 0.027 58.246 58.200 0.033 0.000 0.920 138 S CB 1.409 64.627 63.200 0.029 0.000 1.111 138 S HN 2.658 nan 8.310 nan 0.000 0.493 139 G N -0.424 108.397 108.800 0.034 0.000 2.157 139 G HA2 0.284 4.243 3.960 -0.000 0.000 0.239 139 G HA3 0.284 4.243 3.960 -0.000 0.000 0.239 139 G C 1.091 176.014 174.900 0.038 0.000 0.982 139 G CA 0.336 45.458 45.100 0.038 0.000 0.650 139 G HN 2.458 nan 8.290 nan 0.000 0.527 140 G N -1.173 107.646 108.800 0.031 0.000 2.204 140 G HA2 0.284 4.243 3.960 -0.000 0.000 0.244 140 G HA3 0.284 4.243 3.960 -0.000 0.000 0.244 140 G C 0.585 175.506 174.900 0.034 0.000 1.062 140 G CA 0.984 46.102 45.100 0.030 0.000 0.798 140 G HN 2.251 nan 8.290 nan 0.000 0.496 141 A N -0.368 122.471 122.820 0.030 0.000 2.354 141 A HA 0.738 5.058 4.320 -0.000 0.000 0.269 141 A C 0.644 178.217 177.584 -0.018 0.000 1.109 141 A CA 0.093 52.147 52.037 0.028 0.000 0.800 141 A CB 0.637 19.662 19.000 0.041 0.000 1.045 141 A HN 0.831 nan 8.150 nan 0.000 0.489 142 K N 1.567 121.925 120.400 -0.070 0.000 2.412 142 K HA 0.227 4.547 4.320 -0.000 0.000 0.284 142 K C -0.365 176.152 176.600 -0.138 0.000 1.046 142 K CA 0.723 56.883 56.287 -0.211 0.000 0.999 142 K CB -0.153 31.972 32.500 -0.626 0.000 0.941 142 K HN 0.576 nan 8.250 nan 0.000 0.474 143 T N 5.843 120.330 114.554 -0.112 0.000 2.767 143 T HA 0.510 4.860 4.350 -0.000 0.000 0.288 143 T C -0.063 174.579 174.700 -0.096 0.000 0.963 143 T CA -0.473 61.582 62.100 -0.074 0.000 1.019 143 T CB 0.278 69.119 68.868 -0.044 0.000 0.923 143 T HN 0.463 nan 8.240 nan 0.000 0.468 144 I N 2.569 123.086 120.570 -0.089 0.000 2.647 144 I HA 0.463 4.633 4.170 -0.000 0.000 0.295 144 I C -0.876 175.183 176.117 -0.097 0.000 1.078 144 I CA -1.135 60.096 61.300 -0.114 0.000 1.048 144 I CB 2.485 40.399 38.000 -0.144 0.000 1.239 144 I HN 0.262 nan 8.210 nan 0.000 0.421 145 V N 6.372 126.220 119.914 -0.111 0.000 2.325 145 V HA 0.286 4.406 4.120 -0.000 0.000 0.280 145 V C 0.245 176.259 176.094 -0.134 0.000 1.016 145 V CA -0.751 61.492 62.300 -0.095 0.000 0.818 145 V CB 1.312 33.089 31.823 -0.075 0.000 1.019 145 V HN 0.613 nan 8.190 nan 0.000 0.434 146 M N 3.262 122.776 119.600 -0.144 0.000 2.274 146 M HA 0.127 4.606 4.480 -0.000 0.000 0.377 146 M C 1.490 177.712 176.300 -0.131 0.000 1.428 146 M CA 1.585 56.785 55.300 -0.168 0.000 0.907 146 M CB -1.001 31.514 32.600 -0.143 0.000 1.974 146 M HN 1.036 nan 8.290 nan 0.000 0.479 147 G N 2.573 111.291 108.800 -0.136 0.000 2.195 147 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.246 147 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.246 147 G C 0.498 175.284 174.900 -0.191 0.000 0.984 147 G CA 0.192 45.231 45.100 -0.101 0.000 0.633 147 G HN 0.565 nan 8.290 nan 0.000 0.525 148 V N 0.186 119.954 119.914 -0.244 0.000 3.137 148 V HA 0.274 4.394 4.120 -0.000 0.000 0.236 148 V C 1.040 177.009 176.094 -0.209 0.000 1.260 148 V CA 1.454 63.493 62.300 -0.433 0.000 1.244 148 V CB 0.608 32.247 31.823 -0.307 0.000 1.016 148 V HN 0.789 nan 8.190 nan 0.000 0.477 149 N N 0.336 118.963 118.700 -0.122 0.000 2.498 149 N HA -0.025 4.715 4.740 -0.000 0.000 0.272 149 N C 1.085 176.442 175.510 -0.256 0.000 1.534 149 N CA 0.040 53.013 53.050 -0.128 0.000 0.873 149 N CB -0.185 38.206 38.487 -0.159 0.000 1.415 149 N HN 0.458 nan 8.380 nan 0.000 0.496 150 Q N 0.901 120.572 119.800 -0.215 0.000 2.297 150 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 150 Q C 1.248 177.141 176.000 -0.179 0.000 0.962 150 Q CA 1.120 56.676 55.803 -0.412 0.000 0.879 150 Q CB -0.923 27.240 28.738 -0.959 0.000 0.947 150 Q HN 0.682 nan 8.270 nan 0.000 0.462 151 H N 1.010 120.067 119.070 -0.023 0.000 2.489 151 H HA 0.031 4.587 4.556 -0.000 0.000 0.293 151 H C 0.567 175.996 175.328 0.168 0.000 1.066 151 H CA 1.226 57.367 56.048 0.156 0.000 1.305 151 H CB -0.215 29.606 29.762 0.097 0.000 1.386 151 H HN 0.459 nan 8.280 nan 0.000 0.551 152 E N 0.340 120.270 120.200 -0.451 0.000 2.511 152 E HA -0.069 4.280 4.350 -0.000 0.000 0.196 152 E C -0.340 176.317 176.600 0.096 0.000 1.066 152 E CA -0.334 55.942 56.400 -0.205 0.000 0.871 152 E CB -0.130 29.394 29.700 -0.293 0.000 0.863 152 E HN 0.386 nan 8.360 nan 0.000 0.520 153 Y N 1.692 122.037 120.300 0.074 0.000 2.465 153 Y HA 0.079 4.628 4.550 -0.000 0.000 0.331 153 Y C -0.215 175.824 175.900 0.232 0.000 1.102 153 Y CA -0.663 57.572 58.100 0.225 0.000 1.358 153 Y CB 1.000 39.615 38.460 0.259 0.000 1.213 153 Y HN -0.281 nan 8.280 nan 0.000 0.525 154 S N 8.385 123.831 115.700 -0.424 0.000 2.520 154 S HA 0.380 4.850 4.470 -0.000 0.000 0.324 154 S C -1.904 172.108 174.600 -0.981 0.000 1.069 154 S CA -1.760 56.032 58.200 -0.679 0.000 1.121 154 S CB 1.032 63.833 63.200 -0.665 0.000 0.971 154 S HN 0.627 nan 8.310 nan 0.000 0.463 155 P HA -0.050 nan 4.420 nan 0.000 0.218 155 P C 0.939 178.094 177.300 -0.241 0.000 1.146 155 P CA 1.056 63.901 63.100 -0.425 0.000 0.813 155 P CB 0.218 31.829 31.700 -0.149 0.000 0.778 156 A N -1.893 120.767 122.820 -0.268 0.000 2.095 156 A HA 0.079 4.399 4.320 -0.000 0.000 0.212 156 A C 2.104 179.534 177.584 -0.256 0.000 1.162 156 A CA 1.145 53.097 52.037 -0.142 0.000 0.753 156 A CB -0.556 18.380 19.000 -0.107 0.000 0.840 156 A HN 0.076 nan 8.150 nan 0.000 0.468 157 S N -0.909 114.489 115.700 -0.504 0.000 2.506 157 S HA 0.111 4.581 4.470 -0.000 0.000 0.230 157 S C 0.213 174.397 174.600 -0.693 0.000 1.066 157 S CA -0.097 57.767 58.200 -0.560 0.000 0.940 157 S CB -0.195 62.623 63.200 -0.636 0.000 0.818 157 S HN 0.730 nan 8.310 nan 0.000 0.518 158 H N 1.291 120.058 119.070 -0.504 0.000 2.705 158 H HA 0.351 4.907 4.556 -0.000 0.000 0.291 158 H C 0.368 175.497 175.328 -0.332 0.000 1.085 158 H CA -0.303 55.564 56.048 -0.301 0.000 1.357 158 H CB 0.511 30.262 29.762 -0.018 0.000 1.419 158 H HN 0.268 nan 8.280 nan 0.000 0.462 159 H N 2.004 121.190 119.070 0.192 0.000 3.058 159 H HA 0.186 4.742 4.556 -0.000 0.000 0.258 159 H C -0.219 175.168 175.328 0.097 0.000 1.015 159 H CA 0.238 56.356 56.048 0.116 0.000 1.210 159 H CB 1.143 30.932 29.762 0.045 0.000 1.481 159 H HN 0.272 nan 8.280 nan 0.000 0.492 160 V N 2.599 122.626 119.914 0.188 0.000 2.380 160 V HA 0.270 4.390 4.120 -0.000 0.000 0.286 160 V C -0.158 175.994 176.094 0.097 0.000 1.015 160 V CA -0.640 61.738 62.300 0.130 0.000 0.834 160 V CB 2.109 34.005 31.823 0.121 0.000 1.009 160 V HN -0.117 nan 8.190 nan 0.000 0.428 161 V N 3.067 123.024 119.914 0.072 0.000 2.769 161 V HA 0.668 4.788 4.120 -0.000 0.000 0.312 161 V C 0.194 176.297 176.094 0.014 0.000 1.058 161 V CA -0.485 61.828 62.300 0.023 0.000 0.952 161 V CB 2.230 34.047 31.823 -0.010 0.000 1.019 161 V HN 0.784 nan 8.190 nan 0.000 0.445 162 S N 1.873 117.572 115.700 -0.001 0.000 2.473 162 S HA 0.314 4.783 4.470 -0.000 0.000 0.307 162 S C 0.499 175.108 174.600 0.014 0.000 1.094 162 S CA -0.656 57.558 58.200 0.024 0.000 1.070 162 S CB 0.802 64.020 63.200 0.030 0.000 1.019 162 S HN 0.839 nan 8.310 nan 0.000 0.480 163 N N 3.180 121.911 118.700 0.051 0.000 2.383 163 N HA 0.260 5.000 4.740 -0.000 0.000 0.192 163 N C 0.756 176.374 175.510 0.181 0.000 1.141 163 N CA 0.447 53.528 53.050 0.051 0.000 0.851 163 N CB -0.196 38.262 38.487 -0.048 0.000 0.976 163 N HN 0.901 nan 8.380 nan 0.000 0.465 164 A N 0.246 123.149 122.820 0.137 0.000 5.950 164 A HA -0.230 4.090 4.320 -0.000 0.000 0.259 164 A C 0.123 177.767 177.584 0.100 0.000 2.176 164 A CA 0.656 52.753 52.037 0.099 0.000 0.709 164 A CB -1.862 17.174 19.000 0.059 0.000 1.054 164 A HN 0.559 nan 8.150 nan 0.000 0.357 165 S N -1.588 114.094 115.700 -0.030 0.000 2.638 165 S HA 0.546 5.016 4.470 -0.000 0.000 0.302 165 S C 1.365 175.774 174.600 -0.317 0.000 1.096 165 S CA 0.387 58.428 58.200 -0.265 0.000 0.953 165 S CB 1.023 64.132 63.200 -0.153 0.000 1.107 165 S HN 2.469 nan 8.310 nan 0.000 0.503 166 C N 0.428 119.424 119.300 -0.507 0.000 2.413 166 C HA -0.046 4.414 4.460 -0.000 0.000 0.276 166 C C 2.492 177.455 174.990 -0.045 0.000 1.248 166 C CA 1.530 60.459 59.018 -0.148 0.000 1.742 166 C CB -2.336 25.431 27.740 0.045 0.000 2.017 166 C HN 0.912 nan 8.230 nan 0.000 0.481 167 T N 1.257 115.809 114.554 -0.005 0.000 2.708 167 T HA -0.134 4.215 4.350 -0.000 0.000 0.266 167 T C 1.843 176.398 174.700 -0.242 0.000 1.037 167 T CA 2.406 64.411 62.100 -0.158 0.000 1.146 167 T CB -0.834 68.070 68.868 0.059 0.000 0.865 167 T HN 0.707 nan 8.240 nan 0.000 0.435 168 T N 2.438 116.915 114.554 -0.128 0.000 2.788 168 T HA -0.087 4.262 4.350 -0.000 0.000 0.268 168 T C 1.892 176.528 174.700 -0.108 0.000 1.044 168 T CA 0.802 62.842 62.100 -0.102 0.000 1.139 168 T CB -0.342 68.494 68.868 -0.054 0.000 0.867 168 T HN 0.355 nan 8.240 nan 0.000 0.454 169 N N 0.263 118.913 118.700 -0.083 0.000 2.520 169 N HA -0.044 4.696 4.740 -0.000 0.000 0.185 169 N C 1.850 177.282 175.510 -0.129 0.000 1.068 169 N CA 0.482 53.506 53.050 -0.045 0.000 0.911 169 N CB -0.148 38.394 38.487 0.092 0.000 0.961 169 N HN 0.422 nan 8.380 nan 0.000 0.446 170 C N -0.579 118.543 119.300 -0.296 0.000 2.535 170 C HA 0.224 4.684 4.460 -0.000 0.000 0.310 170 C C 2.448 177.288 174.990 -0.249 0.000 1.344 170 C CA -0.246 58.549 59.018 -0.372 0.000 1.831 170 C CB -0.869 26.304 27.740 -0.944 0.000 2.284 170 C HN 0.288 nan 8.230 nan 0.000 0.523 171 L N 2.346 123.427 121.223 -0.236 0.000 2.049 171 L HA 0.276 4.616 4.340 -0.000 0.000 0.203 171 L C 2.706 179.509 176.870 -0.112 0.000 1.074 171 L CA 2.480 57.224 54.840 -0.158 0.000 0.749 171 L CB -1.104 40.872 42.059 -0.138 0.000 0.907 171 L HN 0.345 nan 8.230 nan 0.000 0.439 172 A N 0.387 123.151 122.820 -0.093 0.000 1.896 172 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 172 A C 0.164 177.736 177.584 -0.021 0.000 1.206 172 A CA 2.640 54.644 52.037 -0.054 0.000 0.647 172 A CB -2.298 16.667 19.000 -0.057 0.000 0.828 172 A HN 0.441 nan 8.150 nan 0.000 0.455 173 P HA -0.171 nan 4.420 nan 0.000 0.215 173 P C 1.434 178.739 177.300 0.007 0.000 1.157 173 P CA 1.243 64.343 63.100 0.001 0.000 0.874 173 P CB -0.102 31.582 31.700 -0.028 0.000 0.790 174 I N -1.179 119.355 120.570 -0.060 0.000 2.179 174 I HA -0.157 4.013 4.170 -0.000 0.000 0.242 174 I C 2.289 178.319 176.117 -0.145 0.000 1.088 174 I CA 1.565 62.791 61.300 -0.124 0.000 1.357 174 I CB -1.571 36.336 38.000 -0.154 0.000 1.051 174 I HN -0.139 nan 8.210 nan 0.000 0.409 175 V N 0.607 120.446 119.914 -0.125 0.000 2.407 175 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 175 V C 2.586 178.655 176.094 -0.042 0.000 1.055 175 V CA 2.089 64.309 62.300 -0.134 0.000 1.049 175 V CB -1.093 30.672 31.823 -0.097 0.000 0.662 175 V HN 0.463 nan 8.190 nan 0.000 0.455 176 H N 0.776 119.810 119.070 -0.059 0.000 2.290 176 H HA -0.167 4.389 4.556 -0.000 0.000 0.298 176 H C 2.202 177.555 175.328 0.041 0.000 1.087 176 H CA 2.525 58.573 56.048 0.001 0.000 1.291 176 H CB -0.317 29.461 29.762 0.027 0.000 1.369 176 H HN 0.286 nan 8.280 nan 0.000 0.492 177 V N -0.422 119.455 119.914 -0.062 0.000 2.809 177 V HA -0.055 4.065 4.120 -0.000 0.000 0.256 177 V C 2.245 178.330 176.094 -0.015 0.000 1.080 177 V CA 1.455 63.728 62.300 -0.045 0.000 1.102 177 V CB -0.648 31.187 31.823 0.020 0.000 0.705 177 V HN 0.448 nan 8.190 nan 0.000 0.475 178 L N 1.349 122.532 121.223 -0.068 0.000 2.093 178 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 178 L C 2.902 179.819 176.870 0.077 0.000 1.085 178 L CA 2.224 57.048 54.840 -0.027 0.000 0.755 178 L CB -0.683 41.210 42.059 -0.277 0.000 0.904 178 L HN 0.677 nan 8.230 nan 0.000 0.435 179 T N -3.478 111.064 114.554 -0.019 0.000 2.894 179 T HA -0.162 4.188 4.350 -0.000 0.000 0.258 179 T C 1.868 176.533 174.700 -0.058 0.000 1.043 179 T CA 0.643 62.735 62.100 -0.013 0.000 1.141 179 T CB -0.077 68.777 68.868 -0.023 0.000 0.873 179 T HN 0.132 nan 8.240 nan 0.000 0.449 180 K N 0.965 121.276 120.400 -0.148 0.000 2.057 180 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 180 K C 1.742 178.264 176.600 -0.130 0.000 1.049 180 K CA 1.269 57.438 56.287 -0.196 0.000 0.931 180 K CB -0.024 32.249 32.500 -0.378 0.000 0.714 180 K HN 0.188 nan 8.250 nan 0.000 0.440 181 E N 1.369 121.536 120.200 -0.056 0.000 2.485 181 E HA -0.052 4.297 4.350 -0.000 0.000 0.194 181 E C -0.319 176.128 176.600 -0.255 0.000 1.098 181 E CA 0.113 56.458 56.400 -0.093 0.000 0.878 181 E CB -0.267 29.476 29.700 0.072 0.000 0.939 181 E HN 0.323 nan 8.360 nan 0.000 0.503 182 N N -0.132 118.480 118.700 -0.147 0.000 2.725 182 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 182 N C 0.304 175.715 175.510 -0.165 0.000 1.103 182 N CA 0.525 53.490 53.050 -0.142 0.000 0.707 182 N CB -1.633 36.754 38.487 -0.167 0.000 1.043 182 N HN 0.210 nan 8.380 nan 0.000 0.553 183 F N 0.564 120.517 119.950 0.006 0.000 2.367 183 F HA 0.156 4.683 4.527 -0.000 0.000 0.298 183 F C 2.045 177.907 175.800 0.104 0.000 1.094 183 F CA 1.514 59.547 58.000 0.054 0.000 1.409 183 F CB -0.047 38.995 39.000 0.070 0.000 1.064 183 F HN 0.331 nan 8.300 nan 0.000 0.528 184 G N 0.925 109.875 108.800 0.250 0.000 2.781 184 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.683 184 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.683 184 G C -0.873 174.187 174.900 0.266 0.000 1.390 184 G CA -0.304 44.911 45.100 0.191 0.000 0.850 184 G HN 0.425 nan 8.290 nan 0.000 0.557 185 I N 0.271 120.959 120.570 0.196 0.000 2.602 185 I HA 0.315 4.485 4.170 -0.000 0.000 0.274 185 I C 0.916 177.120 176.117 0.146 0.000 1.191 185 I CA -0.280 61.163 61.300 0.238 0.000 1.068 185 I CB 0.827 38.919 38.000 0.153 0.000 1.274 185 I HN 0.977 nan 8.210 nan 0.000 0.485 186 E N 3.988 124.266 120.200 0.130 0.000 2.023 186 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 186 E C 0.149 176.788 176.600 0.066 0.000 1.003 186 E CA 2.045 58.491 56.400 0.077 0.000 0.809 186 E CB 0.279 30.013 29.700 0.057 0.000 0.755 186 E HN 0.707 nan 8.360 nan 0.000 0.449 187 T N -3.029 111.567 114.554 0.071 0.000 2.840 187 T HA 0.670 5.020 4.350 -0.000 0.000 0.317 187 T C -0.403 174.337 174.700 0.065 0.000 1.401 187 T CA -0.538 61.594 62.100 0.053 0.000 1.028 187 T CB 1.909 70.797 68.868 0.034 0.000 1.317 187 T HN 0.208 nan 8.240 nan 0.000 0.495 188 G N 0.589 109.419 108.800 0.050 0.000 2.759 188 G HA2 0.595 4.555 3.960 -0.000 0.000 0.297 188 G HA3 0.595 4.555 3.960 -0.000 0.000 0.297 188 G C -2.262 172.652 174.900 0.023 0.000 1.434 188 G CA -0.776 44.357 45.100 0.055 0.000 0.980 188 G HN 0.695 nan 8.290 nan 0.000 0.531 189 L N 1.546 122.779 121.223 0.017 0.000 2.362 189 L HA 0.826 5.165 4.340 -0.000 0.000 0.275 189 L C 0.019 176.902 176.870 0.023 0.000 0.998 189 L CA -0.859 53.992 54.840 0.019 0.000 0.820 189 L CB 1.822 43.898 42.059 0.028 0.000 1.270 189 L HN 0.805 nan 8.230 nan 0.000 0.415 190 M N 1.314 120.924 119.600 0.018 0.000 2.326 190 M HA 0.777 5.257 4.480 -0.000 0.000 0.306 190 M C -0.794 175.529 176.300 0.038 0.000 1.054 190 M CA -0.035 55.277 55.300 0.020 0.000 0.922 190 M CB 2.043 34.639 32.600 -0.007 0.000 1.632 190 M HN 0.341 nan 8.290 nan 0.000 0.436 191 T N 1.829 116.422 114.554 0.065 0.000 2.823 191 T HA 0.643 4.993 4.350 -0.000 0.000 0.279 191 T C -0.802 173.964 174.700 0.110 0.000 0.998 191 T CA -0.545 61.626 62.100 0.117 0.000 0.994 191 T CB 1.523 70.507 68.868 0.195 0.000 0.960 191 T HN 0.795 nan 8.240 nan 0.000 0.448 192 T N 3.048 117.686 114.554 0.140 0.000 2.815 192 T HA 0.514 4.864 4.350 -0.000 0.000 0.289 192 T C -0.566 174.248 174.700 0.190 0.000 1.000 192 T CA -0.706 61.484 62.100 0.150 0.000 0.958 192 T CB -0.074 68.915 68.868 0.201 0.000 0.944 192 T HN 0.302 nan 8.240 nan 0.000 0.442 193 I N 6.690 127.323 120.570 0.105 0.000 2.329 193 I HA 0.270 4.440 4.170 -0.000 0.000 0.295 193 I C 0.735 176.885 176.117 0.056 0.000 1.109 193 I CA -0.206 61.153 61.300 0.097 0.000 1.297 193 I CB -0.118 37.871 38.000 -0.018 0.000 1.433 193 I HN 0.565 nan 8.210 nan 0.000 0.509 194 H N 4.765 123.852 119.070 0.029 0.000 2.463 194 H HA 0.450 5.006 4.556 -0.000 0.000 0.332 194 H C -0.252 175.058 175.328 -0.031 0.000 1.127 194 H CA -0.378 55.657 56.048 -0.021 0.000 1.238 194 H CB 1.558 31.336 29.762 0.028 0.000 1.478 194 H HN 0.443 nan 8.280 nan 0.000 0.499 195 S N 3.300 118.994 115.700 -0.010 0.000 2.585 195 S HA 0.075 4.545 4.470 -0.000 0.000 0.273 195 S C -0.467 174.209 174.600 0.126 0.000 1.339 195 S CA -0.515 57.645 58.200 -0.067 0.000 1.028 195 S CB 0.080 63.146 63.200 -0.224 0.000 0.906 195 S HN 0.468 nan 8.310 nan 0.000 0.528 196 Y N 0.466 120.845 120.300 0.133 0.000 2.357 196 Y HA 0.546 5.096 4.550 -0.000 0.000 0.340 196 Y C 0.791 176.756 175.900 0.109 0.000 1.260 196 Y CA -0.984 57.181 58.100 0.110 0.000 1.425 196 Y CB -0.536 37.966 38.460 0.072 0.000 1.326 196 Y HN 0.623 nan 8.280 nan 0.000 0.580 197 T N -2.543 112.217 114.554 0.342 0.000 2.773 197 T HA 0.673 5.023 4.350 -0.000 0.000 0.278 197 T C 0.986 175.796 174.700 0.183 0.000 1.011 197 T CA -0.609 61.634 62.100 0.239 0.000 1.014 197 T CB 1.184 70.143 68.868 0.152 0.000 1.293 197 T HN 0.916 nan 8.240 nan 0.000 0.554 198 A N 0.536 123.440 122.820 0.140 0.000 2.076 198 A HA -0.002 4.318 4.320 -0.000 0.000 0.220 198 A C 2.350 179.977 177.584 0.071 0.000 1.160 198 A CA 2.270 54.369 52.037 0.104 0.000 0.653 198 A CB -1.744 17.316 19.000 0.100 0.000 0.801 198 A HN 1.136 nan 8.150 nan 0.000 0.455 199 T N -2.475 112.116 114.554 0.062 0.000 3.035 199 T HA 0.014 4.364 4.350 -0.000 0.000 0.268 199 T C 0.973 175.691 174.700 0.030 0.000 1.109 199 T CA 0.612 62.736 62.100 0.039 0.000 1.119 199 T CB -0.235 68.649 68.868 0.027 0.000 0.900 199 T HN 0.590 nan 8.240 nan 0.000 0.503 200 Q N 0.742 120.562 119.800 0.033 0.000 2.318 200 Q HA 0.483 4.823 4.340 -0.000 0.000 0.222 200 Q C -0.787 175.196 176.000 -0.028 0.000 1.003 200 Q CA -0.546 55.260 55.803 0.005 0.000 0.936 200 Q CB 0.657 29.401 28.738 0.011 0.000 1.204 200 Q HN 0.102 nan 8.270 nan 0.000 0.524 201 K N -0.047 120.325 120.400 -0.047 0.000 2.164 201 K HA 0.174 4.494 4.320 -0.000 0.000 0.258 201 K C 0.720 177.262 176.600 -0.097 0.000 0.951 201 K CA -0.218 56.036 56.287 -0.055 0.000 0.844 201 K CB 1.424 33.904 32.500 -0.034 0.000 1.099 201 K HN 0.695 nan 8.250 nan 0.000 0.435 202 T N -1.885 112.617 114.554 -0.088 0.000 2.737 202 T HA -0.041 4.309 4.350 -0.000 0.000 0.265 202 T C 1.003 175.660 174.700 -0.072 0.000 1.038 202 T CA 0.979 63.019 62.100 -0.101 0.000 1.144 202 T CB -0.378 68.451 68.868 -0.065 0.000 0.866 202 T HN 0.340 nan 8.240 nan 0.000 0.434 203 V N -1.338 118.547 119.914 -0.048 0.000 2.960 203 V HA 0.544 4.664 4.120 -0.000 0.000 0.315 203 V C -1.150 174.925 176.094 -0.032 0.000 1.087 203 V CA -1.542 60.737 62.300 -0.035 0.000 0.982 203 V CB 1.569 33.377 31.823 -0.026 0.000 1.039 203 V HN 0.023 nan 8.190 nan 0.000 0.437 204 D N 2.405 122.789 120.400 -0.026 0.000 2.661 204 D HA 0.373 5.013 4.640 -0.000 0.000 0.244 204 D C 0.466 176.746 176.300 -0.034 0.000 1.196 204 D CA 1.663 55.647 54.000 -0.028 0.000 0.881 204 D CB 0.703 41.486 40.800 -0.027 0.000 1.141 204 D HN 1.066 nan 8.370 nan 0.000 0.530 205 G N 0.743 109.523 108.800 -0.035 0.000 3.262 205 G HA2 0.524 4.483 3.960 -0.000 0.000 0.229 205 G HA3 0.524 4.483 3.960 -0.000 0.000 0.229 205 G C -0.753 174.119 174.900 -0.047 0.000 1.280 205 G CA -0.478 44.600 45.100 -0.037 0.000 0.951 205 G HN 0.315 nan 8.290 nan 0.000 0.589 206 V N 0.555 120.445 119.914 -0.040 0.000 2.465 206 V HA 0.603 4.723 4.120 -0.000 0.000 0.279 206 V C 0.277 176.360 176.094 -0.019 0.000 1.045 206 V CA 0.026 62.298 62.300 -0.046 0.000 0.938 206 V CB 1.196 32.997 31.823 -0.037 0.000 0.986 206 V HN 0.763 nan 8.190 nan 0.000 0.467 207 S N 4.384 120.076 115.700 -0.013 0.000 2.849 207 S HA 0.275 4.745 4.470 -0.000 0.000 0.141 207 S C 0.557 175.226 174.600 0.115 0.000 1.109 207 S CA -0.528 57.699 58.200 0.045 0.000 1.106 207 S CB 0.024 63.258 63.200 0.058 0.000 1.637 207 S HN 0.599 nan 8.310 nan 0.000 0.457 208 L N 2.166 123.450 121.223 0.102 0.000 2.129 208 L HA -0.133 4.206 4.340 -0.000 0.000 0.212 208 L C 2.315 179.367 176.870 0.303 0.000 1.087 208 L CA 1.467 56.428 54.840 0.202 0.000 0.757 208 L CB -0.147 41.986 42.059 0.124 0.000 0.896 208 L HN 0.532 nan 8.230 nan 0.000 0.434 209 K N -0.986 119.520 120.400 0.176 0.000 2.116 209 K HA -0.070 4.250 4.320 -0.000 0.000 0.203 209 K C 0.306 176.967 176.600 0.102 0.000 1.052 209 K CA 0.771 57.125 56.287 0.110 0.000 0.952 209 K CB 0.051 32.585 32.500 0.056 0.000 0.729 209 K HN 0.059 nan 8.250 nan 0.000 0.446 210 D N -0.744 119.747 120.400 0.152 0.000 2.378 210 D HA 0.067 4.706 4.640 -0.000 0.000 0.265 210 D C 0.110 176.562 176.300 0.254 0.000 1.229 210 D CA -0.588 53.489 54.000 0.127 0.000 0.914 210 D CB 0.254 41.089 40.800 0.057 0.000 1.140 210 D HN -0.063 nan 8.370 nan 0.000 0.516 211 W N 2.612 123.904 121.300 -0.012 0.000 2.317 211 W HA -0.134 4.526 4.660 -0.000 0.000 0.318 211 W C 1.985 178.501 176.519 -0.006 0.000 1.227 211 W CA 0.781 58.121 57.345 -0.008 0.000 1.269 211 W CB -0.596 28.860 29.460 -0.006 0.000 1.155 211 W HN 0.446 nan 8.180 nan 0.000 0.484 212 R N -0.775 119.865 120.500 0.233 0.000 2.081 212 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 212 R C 2.391 178.746 176.300 0.092 0.000 1.131 212 R CA 1.464 57.644 56.100 0.133 0.000 0.960 212 R CB -1.419 28.932 30.300 0.085 0.000 0.856 212 R HN 0.260 nan 8.270 nan 0.000 0.436 213 G N 0.290 109.139 108.800 0.082 0.000 2.564 213 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 213 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 213 G C 1.219 176.147 174.900 0.046 0.000 1.124 213 G CA 0.743 45.875 45.100 0.054 0.000 0.764 213 G HN 0.469 nan 8.290 nan 0.000 0.550 214 G N -0.199 108.632 108.800 0.053 0.000 2.744 214 G HA2 0.090 4.050 3.960 -0.000 0.000 0.211 214 G HA3 0.090 4.050 3.960 -0.000 0.000 0.211 214 G C 0.963 175.866 174.900 0.005 0.000 1.146 214 G CA -0.521 44.592 45.100 0.021 0.000 0.787 214 G HN 0.187 nan 8.290 nan 0.000 0.534 215 R N 0.804 121.316 120.500 0.019 0.000 2.738 215 R HA 0.377 4.717 4.340 -0.000 0.000 0.268 215 R C 0.538 176.836 176.300 -0.003 0.000 1.062 215 R CA -0.206 55.900 56.100 0.010 0.000 1.158 215 R CB 0.022 30.341 30.300 0.031 0.000 1.046 215 R HN 0.101 nan 8.270 nan 0.000 0.493 216 A N 1.589 124.401 122.820 -0.013 0.000 2.572 216 A HA 0.125 4.445 4.320 -0.000 0.000 0.256 216 A C 1.378 178.940 177.584 -0.037 0.000 1.041 216 A CA 0.832 52.849 52.037 -0.033 0.000 0.790 216 A CB -0.132 18.854 19.000 -0.023 0.000 0.947 216 A HN 0.844 nan 8.150 nan 0.000 0.518 217 A N 3.509 126.268 122.820 -0.101 0.000 1.854 217 A HA 0.254 4.573 4.320 -0.000 0.000 0.214 217 A C 2.040 179.583 177.584 -0.069 0.000 1.192 217 A CA 1.590 53.554 52.037 -0.122 0.000 0.611 217 A CB -0.642 18.158 19.000 -0.332 0.000 0.832 217 A HN 1.877 nan 8.150 nan 0.000 0.442 218 A N -0.982 121.736 122.820 -0.170 0.000 2.310 218 A HA 0.443 4.763 4.320 -0.000 0.000 0.230 218 A C 0.970 178.599 177.584 0.075 0.000 1.294 218 A CA 0.925 52.989 52.037 0.046 0.000 0.898 218 A CB -0.391 18.615 19.000 0.010 0.000 0.917 218 A HN 0.986 nan 8.150 nan 0.000 0.491 219 V N -1.063 118.883 119.914 0.053 0.000 3.537 219 V HA 0.275 4.395 4.120 -0.000 0.000 0.315 219 V C -1.091 175.036 176.094 0.054 0.000 1.541 219 V CA -0.204 62.125 62.300 0.049 0.000 1.160 219 V CB -0.115 31.723 31.823 0.025 0.000 0.998 219 V HN 0.517 nan 8.190 nan 0.000 0.473 220 N N 0.387 119.131 118.700 0.072 0.000 2.277 220 N HA 0.541 5.281 4.740 -0.000 0.000 0.286 220 N C -1.075 174.498 175.510 0.105 0.000 1.140 220 N CA -0.346 52.750 53.050 0.077 0.000 0.799 220 N CB 2.630 41.158 38.487 0.067 0.000 1.596 220 N HN 0.130 nan 8.380 nan 0.000 0.473 221 I N 2.242 122.875 120.570 0.105 0.000 2.337 221 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 221 I C -0.001 176.223 176.117 0.178 0.000 1.046 221 I CA -0.153 61.232 61.300 0.142 0.000 1.324 221 I CB 0.513 38.577 38.000 0.107 0.000 1.409 221 I HN 0.247 nan 8.210 nan 0.000 0.494 222 I N 8.805 129.492 120.570 0.196 0.000 2.382 222 I HA 0.341 4.511 4.170 -0.000 0.000 0.285 222 I C -2.377 173.809 176.117 0.116 0.000 1.007 222 I CA -2.037 59.352 61.300 0.149 0.000 1.142 222 I CB 1.547 39.608 38.000 0.103 0.000 1.289 222 I HN 0.220 nan 8.210 nan 0.000 0.453 223 P HA 0.195 nan 4.420 nan 0.000 0.272 223 P C -0.806 176.393 177.300 -0.168 0.000 1.230 223 P CA -0.133 62.848 63.100 -0.198 0.000 0.788 223 P CB 0.905 32.521 31.700 -0.139 0.000 0.949 224 S N -1.085 114.458 115.700 -0.263 0.000 2.580 224 S HA 0.485 4.955 4.470 -0.000 0.000 0.281 224 S C -0.613 173.875 174.600 -0.186 0.000 1.129 224 S CA -0.849 57.251 58.200 -0.166 0.000 0.862 224 S CB 0.296 63.429 63.200 -0.112 0.000 1.090 224 S HN 0.462 nan 8.310 nan 0.000 0.451 225 T N -0.266 114.208 114.554 -0.134 0.000 2.828 225 T HA 0.689 5.039 4.350 -0.000 0.000 0.290 225 T C 0.118 174.758 174.700 -0.100 0.000 1.019 225 T CA -0.349 61.682 62.100 -0.116 0.000 1.031 225 T CB 1.332 70.146 68.868 -0.090 0.000 1.001 225 T HN 1.105 nan 8.240 nan 0.000 0.531 226 T N -0.680 113.824 114.554 -0.083 0.000 2.993 226 T HA 0.575 4.925 4.350 -0.000 0.000 0.312 226 T C 1.015 175.685 174.700 -0.051 0.000 1.115 226 T CA -0.137 61.922 62.100 -0.068 0.000 1.027 226 T CB 1.157 69.989 68.868 -0.060 0.000 1.116 226 T HN 0.866 nan 8.240 nan 0.000 0.464 227 G N 1.556 110.328 108.800 -0.046 0.000 2.939 227 G HA2 0.326 4.286 3.960 -0.000 0.000 0.210 227 G HA3 0.326 4.286 3.960 -0.000 0.000 0.210 227 G C 1.611 176.490 174.900 -0.035 0.000 1.160 227 G CA 0.652 45.730 45.100 -0.037 0.000 0.770 227 G HN 0.968 nan 8.290 nan 0.000 0.543 228 A N 1.176 123.972 122.820 -0.039 0.000 2.032 228 A HA 0.141 4.460 4.320 -0.000 0.000 0.221 228 A C 2.696 180.256 177.584 -0.041 0.000 1.165 228 A CA 2.216 54.228 52.037 -0.042 0.000 0.645 228 A CB -0.490 18.484 19.000 -0.043 0.000 0.807 228 A HN 0.640 nan 8.150 nan 0.000 0.453 229 A N 0.949 123.748 122.820 -0.035 0.000 1.855 229 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 229 A C 2.123 179.691 177.584 -0.027 0.000 1.191 229 A CA 1.885 53.903 52.037 -0.031 0.000 0.613 229 A CB -0.503 18.481 19.000 -0.026 0.000 0.829 229 A HN 0.704 nan 8.150 nan 0.000 0.442 230 K N -0.384 120.002 120.400 -0.024 0.000 2.097 230 K HA 0.124 4.444 4.320 -0.000 0.000 0.205 230 K C 2.063 178.652 176.600 -0.019 0.000 1.050 230 K CA 1.275 57.551 56.287 -0.019 0.000 0.938 230 K CB -0.553 31.937 32.500 -0.017 0.000 0.718 230 K HN 0.242 nan 8.250 nan 0.000 0.442 231 A N 2.008 124.814 122.820 -0.023 0.000 1.917 231 A HA -0.152 4.167 4.320 -0.000 0.000 0.219 231 A C 2.401 179.970 177.584 -0.025 0.000 1.182 231 A CA 1.830 53.853 52.037 -0.023 0.000 0.633 231 A CB -0.979 18.006 19.000 -0.025 0.000 0.819 231 A HN 0.245 nan 8.150 nan 0.000 0.448 232 V N 0.218 120.114 119.914 -0.029 0.000 2.720 232 V HA -0.106 4.013 4.120 -0.000 0.000 0.256 232 V C 2.198 178.282 176.094 -0.018 0.000 1.082 232 V CA 2.236 64.519 62.300 -0.029 0.000 1.101 232 V CB -0.826 30.974 31.823 -0.037 0.000 0.693 232 V HN 0.558 nan 8.190 nan 0.000 0.479 233 G N -0.784 108.007 108.800 -0.015 0.000 2.471 233 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 233 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 233 G C 1.442 176.339 174.900 -0.006 0.000 1.125 233 G CA 0.892 45.987 45.100 -0.007 0.000 0.775 233 G HN 0.532 nan 8.290 nan 0.000 0.548 234 M N -0.123 119.469 119.600 -0.013 0.000 2.435 234 M HA 0.106 4.586 4.480 -0.000 0.000 0.265 234 M C 2.246 178.532 176.300 -0.024 0.000 1.104 234 M CA 0.481 55.771 55.300 -0.017 0.000 1.140 234 M CB 0.434 33.022 32.600 -0.021 0.000 1.372 234 M HN 0.077 nan 8.290 nan 0.000 0.456 235 V N 0.084 119.983 119.914 -0.025 0.000 2.878 235 V HA 0.056 4.176 4.120 -0.000 0.000 0.250 235 V C 1.032 177.122 176.094 -0.007 0.000 1.075 235 V CA 0.974 63.254 62.300 -0.034 0.000 1.096 235 V CB 0.167 31.964 31.823 -0.044 0.000 0.724 235 V HN 0.332 nan 8.190 nan 0.000 0.467 236 I N 0.446 121.021 120.570 0.009 0.000 2.698 236 I HA 0.244 4.414 4.170 -0.000 0.000 0.276 236 I C -1.905 174.227 176.117 0.025 0.000 1.166 236 I CA -1.583 59.739 61.300 0.037 0.000 1.101 236 I CB 1.822 39.855 38.000 0.054 0.000 1.305 236 I HN 0.056 nan 8.210 nan 0.000 0.526 237 P HA -0.301 nan 4.420 nan 0.000 0.218 237 P C 1.787 179.098 177.300 0.019 0.000 1.165 237 P CA 2.038 65.148 63.100 0.018 0.000 0.922 237 P CB 0.090 31.803 31.700 0.022 0.000 0.794 238 S N -1.489 114.226 115.700 0.024 0.000 2.441 238 S HA -0.217 4.253 4.470 -0.000 0.000 0.242 238 S C 1.693 176.305 174.600 0.020 0.000 1.018 238 S CA 2.047 60.260 58.200 0.023 0.000 0.988 238 S CB -2.028 61.188 63.200 0.025 0.000 0.778 238 S HN 0.392 nan 8.310 nan 0.000 0.498 239 T N -2.024 112.540 114.554 0.017 0.000 3.081 239 T HA 0.246 4.596 4.350 -0.000 0.000 0.250 239 T C 0.579 175.284 174.700 0.008 0.000 1.100 239 T CA -0.436 61.671 62.100 0.012 0.000 1.038 239 T CB -0.237 68.632 68.868 0.002 0.000 0.962 239 T HN 0.089 nan 8.240 nan 0.000 0.516 240 K N 1.807 122.212 120.400 0.008 0.000 2.530 240 K HA 0.183 4.503 4.320 -0.000 0.000 0.280 240 K C 1.569 178.173 176.600 0.007 0.000 1.004 240 K CA 1.181 57.471 56.287 0.006 0.000 1.071 240 K CB 0.031 32.535 32.500 0.006 0.000 0.876 240 K HN 0.542 nan 8.250 nan 0.000 0.487 241 G N 3.152 111.955 108.800 0.004 0.000 2.196 241 G HA2 -0.361 3.598 3.960 -0.000 0.000 0.268 241 G HA3 -0.361 3.598 3.960 -0.000 0.000 0.268 241 G C 0.906 175.812 174.900 0.010 0.000 0.975 241 G CA 0.975 46.079 45.100 0.006 0.000 0.648 241 G HN 0.654 nan 8.290 nan 0.000 0.538 242 K N -1.395 119.012 120.400 0.012 0.000 2.348 242 K HA 0.377 4.697 4.320 -0.000 0.000 0.194 242 K C 0.376 176.986 176.600 0.016 0.000 1.052 242 K CA 0.157 56.455 56.287 0.019 0.000 1.004 242 K CB 0.405 32.920 32.500 0.025 0.000 0.873 242 K HN 0.264 nan 8.250 nan 0.000 0.523 243 L N 0.073 121.300 121.223 0.006 0.000 2.330 243 L HA 0.448 4.788 4.340 -0.000 0.000 0.271 243 L C -0.238 176.630 176.870 -0.004 0.000 1.013 243 L CA -0.113 54.727 54.840 -0.000 0.000 0.816 243 L CB 2.072 44.123 42.059 -0.013 0.000 1.287 243 L HN -0.179 nan 8.230 nan 0.000 0.435 244 T N 0.447 114.998 114.554 -0.005 0.000 2.893 244 T HA 0.781 5.131 4.350 -0.000 0.000 0.337 244 T C -1.062 173.633 174.700 -0.009 0.000 1.587 244 T CA -0.036 62.059 62.100 -0.009 0.000 1.066 244 T CB 1.449 70.313 68.868 -0.006 0.000 1.414 244 T HN 0.956 nan 8.240 nan 0.000 0.488 245 G N 2.016 110.805 108.800 -0.017 0.000 2.576 245 G HA2 0.644 4.604 3.960 -0.000 0.000 0.290 245 G HA3 0.644 4.604 3.960 -0.000 0.000 0.290 245 G C -1.205 173.673 174.900 -0.038 0.000 1.442 245 G CA -0.439 44.652 45.100 -0.015 0.000 0.792 245 G HN 0.992 nan 8.290 nan 0.000 0.491 246 M N -0.981 118.591 119.600 -0.046 0.000 2.775 246 M HA 0.904 5.384 4.480 -0.000 0.000 0.296 246 M C -0.681 175.545 176.300 -0.123 0.000 1.248 246 M CA -0.950 54.278 55.300 -0.120 0.000 0.800 246 M CB 2.098 34.579 32.600 -0.198 0.000 1.765 246 M HN 0.744 nan 8.290 nan 0.000 0.472 247 S N -0.334 115.225 115.700 -0.235 0.000 2.570 247 S HA 0.810 5.280 4.470 -0.000 0.000 0.286 247 S C -1.981 172.407 174.600 -0.354 0.000 1.099 247 S CA -0.558 57.548 58.200 -0.157 0.000 0.913 247 S CB 1.279 64.421 63.200 -0.096 0.000 1.085 247 S HN 0.560 nan 8.310 nan 0.000 0.480 248 F N 3.551 123.528 119.950 0.046 0.000 2.532 248 F HA 0.477 5.004 4.527 -0.000 0.000 0.365 248 F C 0.354 176.194 175.800 0.068 0.000 1.112 248 F CA -0.798 57.229 58.000 0.045 0.000 1.082 248 F CB 1.150 40.170 39.000 0.034 0.000 1.319 248 F HN 0.349 nan 8.300 nan 0.000 0.457 249 R N 2.722 123.342 120.500 0.200 0.000 2.370 249 R HA 0.394 4.734 4.340 -0.000 0.000 0.309 249 R C -0.202 176.222 176.300 0.207 0.000 1.059 249 R CA -0.179 56.034 56.100 0.188 0.000 0.981 249 R CB 0.441 30.825 30.300 0.140 0.000 0.972 249 R HN 0.453 nan 8.270 nan 0.000 0.437 250 V N 0.892 120.916 119.914 0.185 0.000 3.103 250 V HA 0.593 4.712 4.120 -0.000 0.000 0.318 250 V C -2.353 173.854 176.094 0.188 0.000 1.114 250 V CA -2.851 59.544 62.300 0.158 0.000 1.020 250 V CB 2.253 34.134 31.823 0.097 0.000 1.085 250 V HN 0.415 nan 8.190 nan 0.000 0.446 251 P HA 0.228 nan 4.420 nan 0.000 0.235 251 P C -0.466 176.864 177.300 0.049 0.000 1.765 251 P CA 0.502 63.776 63.100 0.288 0.000 1.034 251 P CB -0.707 31.125 31.700 0.220 0.000 1.984 252 T N -2.176 112.181 114.554 -0.328 0.000 2.921 252 T HA 0.373 4.723 4.350 -0.000 0.000 0.297 252 T C -2.329 171.831 174.700 -0.900 0.000 1.013 252 T CA -2.404 59.448 62.100 -0.414 0.000 0.990 252 T CB 2.432 71.182 68.868 -0.196 0.000 1.023 252 T HN -0.146 nan 8.240 nan 0.000 0.447 253 P HA 0.117 nan 4.420 nan 0.000 0.223 253 P C -0.121 177.014 177.300 -0.274 0.000 1.151 253 P CA 0.968 63.781 63.100 -0.478 0.000 0.787 253 P CB 0.156 31.782 31.700 -0.123 0.000 0.788 254 D N -2.309 117.948 120.400 -0.238 0.000 2.683 254 D HA 0.369 5.009 4.640 -0.000 0.000 0.246 254 D C -1.634 174.584 176.300 -0.135 0.000 1.238 254 D CA -0.392 53.519 54.000 -0.148 0.000 0.759 254 D CB 1.361 42.098 40.800 -0.104 0.000 1.349 254 D HN -0.237 nan 8.370 nan 0.000 0.426 255 V N 0.672 120.497 119.914 -0.148 0.000 3.313 255 V HA 0.114 4.234 4.120 -0.000 0.000 0.477 255 V C -0.654 175.266 176.094 -0.291 0.000 0.682 255 V CA 0.230 62.438 62.300 -0.154 0.000 2.019 255 V CB -0.785 31.050 31.823 0.020 0.000 2.473 255 V HN 0.711 nan 8.190 nan 0.000 0.500 256 S N 2.202 117.563 115.700 -0.565 0.000 2.651 256 S HA 0.913 5.383 4.470 -0.000 0.000 0.279 256 S C -0.702 173.550 174.600 -0.579 0.000 1.148 256 S CA -0.311 57.490 58.200 -0.664 0.000 0.837 256 S CB 2.539 65.080 63.200 -1.099 0.000 1.138 256 S HN 1.671 nan 8.310 nan 0.000 0.478 257 V N 1.322 120.994 119.914 -0.403 0.000 2.760 257 V HA 0.682 4.802 4.120 -0.000 0.000 0.309 257 V C -1.331 174.687 176.094 -0.126 0.000 1.077 257 V CA -0.492 61.539 62.300 -0.448 0.000 0.910 257 V CB 1.910 33.020 31.823 -1.188 0.000 1.008 257 V HN 0.712 nan 8.190 nan 0.000 0.424 258 V N 5.002 124.884 119.914 -0.054 0.000 2.439 258 V HA 0.456 4.575 4.120 -0.000 0.000 0.282 258 V C -0.516 175.530 176.094 -0.079 0.000 1.039 258 V CA -0.281 62.004 62.300 -0.025 0.000 0.913 258 V CB 1.795 33.586 31.823 -0.054 0.000 0.983 258 V HN 0.999 nan 8.190 nan 0.000 0.460 259 D N 4.498 124.877 120.400 -0.035 0.000 2.461 259 D HA 0.396 5.036 4.640 -0.000 0.000 0.240 259 D C -0.913 175.398 176.300 0.017 0.000 1.094 259 D CA -0.359 53.632 54.000 -0.015 0.000 0.868 259 D CB 1.223 42.019 40.800 -0.007 0.000 1.062 259 D HN 0.322 nan 8.370 nan 0.000 0.530 260 L N 3.518 124.756 121.223 0.025 0.000 2.282 260 L HA 0.602 4.942 4.340 -0.000 0.000 0.288 260 L C -0.737 176.200 176.870 0.111 0.000 1.033 260 L CA -0.024 54.840 54.840 0.039 0.000 0.807 260 L CB 1.717 43.765 42.059 -0.018 0.000 1.209 260 L HN 0.320 nan 8.230 nan 0.000 0.423 261 T N 6.747 121.353 114.554 0.085 0.000 2.791 261 T HA 0.644 4.994 4.350 -0.000 0.000 0.288 261 T C -0.879 173.819 174.700 -0.004 0.000 0.999 261 T CA -0.109 61.997 62.100 0.011 0.000 0.952 261 T CB 0.308 69.139 68.868 -0.061 0.000 0.938 261 T HN 0.443 nan 8.240 nan 0.000 0.444 262 F N 0.556 120.325 119.950 -0.301 0.000 2.643 262 F HA 0.784 5.311 4.527 0.000 0.000 0.314 262 F C -0.882 174.736 175.800 -0.303 0.000 1.096 262 F CA -1.903 55.941 58.000 -0.258 0.000 0.953 262 F CB 1.527 40.465 39.000 -0.104 0.000 1.345 262 F HN 0.351 nan 8.300 nan 0.000 0.468 263 R N 2.112 122.387 120.500 -0.374 0.000 2.338 263 R HA 0.806 5.146 4.340 -0.000 0.000 0.317 263 R C -0.416 175.810 176.300 -0.124 0.000 0.968 263 R CA -0.613 55.271 56.100 -0.360 0.000 0.849 263 R CB 1.326 31.536 30.300 -0.149 0.000 1.128 263 R HN 1.104 nan 8.270 nan 0.000 0.448 264 A N 2.644 125.394 122.820 -0.117 0.000 2.296 264 A HA 0.201 4.521 4.320 -0.000 0.000 0.264 264 A C 0.795 178.462 177.584 0.139 0.000 1.097 264 A CA -0.289 51.847 52.037 0.164 0.000 0.811 264 A CB 0.623 19.803 19.000 0.300 0.000 1.072 264 A HN 0.866 nan 8.150 nan 0.000 0.495 265 T N 0.151 114.806 114.554 0.170 0.000 2.814 265 T HA 0.045 4.395 4.350 -0.000 0.000 0.254 265 T C 0.948 175.703 174.700 0.092 0.000 1.037 265 T CA 1.563 63.730 62.100 0.110 0.000 1.143 265 T CB -0.139 68.787 68.868 0.097 0.000 0.866 265 T HN 0.809 nan 8.240 nan 0.000 0.431 266 R N 1.291 121.858 120.500 0.112 0.000 2.732 266 R HA 0.490 4.830 4.340 -0.000 0.000 0.278 266 R C -1.328 175.051 176.300 0.130 0.000 0.976 266 R CA -0.908 55.245 56.100 0.089 0.000 0.963 266 R CB 0.798 31.130 30.300 0.053 0.000 1.150 266 R HN -0.066 nan 8.270 nan 0.000 0.478 267 D N 0.912 121.375 120.400 0.104 0.000 2.506 267 D HA 0.053 4.693 4.640 -0.000 0.000 0.234 267 D C -0.108 176.296 176.300 0.173 0.000 1.143 267 D CA 1.040 55.119 54.000 0.132 0.000 0.871 267 D CB 1.389 42.242 40.800 0.088 0.000 1.190 267 D HN 0.589 nan 8.370 nan 0.000 0.459 268 T N -0.757 113.947 114.554 0.249 0.000 2.630 268 T HA 0.513 4.863 4.350 -0.000 0.000 0.300 268 T C -1.471 173.371 174.700 0.237 0.000 1.261 268 T CA -0.400 61.846 62.100 0.243 0.000 1.060 268 T CB 0.867 69.941 68.868 0.342 0.000 1.670 268 T HN 0.419 nan 8.240 nan 0.000 0.473 269 S N -0.108 115.635 115.700 0.072 0.000 2.618 269 S HA 0.586 5.056 4.470 -0.000 0.000 0.277 269 S C 0.603 175.019 174.600 -0.307 0.000 1.138 269 S CA -0.552 57.657 58.200 0.015 0.000 0.844 269 S CB 1.255 64.494 63.200 0.065 0.000 1.127 269 S HN 0.676 nan 8.310 nan 0.000 0.474 270 I N 1.366 121.813 120.570 -0.206 0.000 2.315 270 I HA -0.045 4.125 4.170 -0.000 0.000 0.248 270 I C 2.263 178.287 176.117 -0.154 0.000 1.117 270 I CA 1.734 62.872 61.300 -0.270 0.000 1.404 270 I CB -0.718 37.281 38.000 -0.001 0.000 1.071 270 I HN 0.787 nan 8.210 nan 0.000 0.419 271 Q N 0.552 120.318 119.800 -0.056 0.000 2.061 271 Q HA -0.223 4.116 4.340 -0.000 0.000 0.204 271 Q C 2.162 178.141 176.000 -0.035 0.000 0.984 271 Q CA 2.099 57.892 55.803 -0.017 0.000 0.846 271 Q CB -0.375 28.373 28.738 0.016 0.000 0.902 271 Q HN 0.564 nan 8.270 nan 0.000 0.421 272 E N 0.006 120.190 120.200 -0.027 0.000 2.038 272 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 272 E C 1.983 178.571 176.600 -0.020 0.000 1.000 272 E CA 1.280 57.718 56.400 0.064 0.000 0.803 272 E CB -0.260 29.566 29.700 0.211 0.000 0.750 272 E HN 0.354 nan 8.360 nan 0.000 0.448 273 I N 1.158 121.506 120.570 -0.369 0.000 2.208 273 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 273 I C 2.330 178.209 176.117 -0.396 0.000 1.097 273 I CA 1.432 62.313 61.300 -0.699 0.000 1.363 273 I CB -0.356 37.174 38.000 -0.783 0.000 1.051 273 I HN 0.133 nan 8.210 nan 0.000 0.413 274 D N 1.179 121.443 120.400 -0.227 0.000 2.087 274 D HA -0.216 4.424 4.640 -0.000 0.000 0.192 274 D C 2.174 178.396 176.300 -0.129 0.000 0.993 274 D CA 1.702 55.641 54.000 -0.102 0.000 0.828 274 D CB 0.049 40.881 40.800 0.052 0.000 0.968 274 D HN 0.157 nan 8.370 nan 0.000 0.448 275 K N -0.054 120.299 120.400 -0.078 0.000 2.103 275 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 275 K C 2.216 178.763 176.600 -0.088 0.000 1.048 275 K CA 1.086 57.330 56.287 -0.071 0.000 0.930 275 K CB -0.198 32.293 32.500 -0.015 0.000 0.716 275 K HN 0.174 nan 8.250 nan 0.000 0.444 276 A N 1.571 124.365 122.820 -0.043 0.000 1.902 276 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 276 A C 2.132 179.650 177.584 -0.109 0.000 1.181 276 A CA 1.273 53.320 52.037 0.017 0.000 0.623 276 A CB -0.552 18.599 19.000 0.252 0.000 0.818 276 A HN 0.169 nan 8.150 nan 0.000 0.443 277 I N -0.591 119.822 120.570 -0.262 0.000 2.252 277 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 277 I C 2.456 178.365 176.117 -0.347 0.000 1.102 277 I CA 1.535 62.614 61.300 -0.368 0.000 1.385 277 I CB -0.310 37.258 38.000 -0.720 0.000 1.064 277 I HN 0.297 nan 8.210 nan 0.000 0.414 278 K N 0.652 120.802 120.400 -0.418 0.000 2.026 278 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 278 K C 2.263 178.634 176.600 -0.381 0.000 1.048 278 K CA 1.059 56.935 56.287 -0.686 0.000 0.929 278 K CB -0.186 31.834 32.500 -0.799 0.000 0.713 278 K HN 0.099 nan 8.250 nan 0.000 0.439 279 K N 1.303 121.572 120.400 -0.218 0.000 2.032 279 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 279 K C 2.070 178.608 176.600 -0.104 0.000 1.048 279 K CA 1.708 57.935 56.287 -0.099 0.000 0.927 279 K CB -0.243 32.240 32.500 -0.029 0.000 0.712 279 K HN 0.139 nan 8.250 nan 0.000 0.441 280 A N 0.875 123.591 122.820 -0.173 0.000 1.933 280 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 280 A C 2.334 179.673 177.584 -0.408 0.000 1.175 280 A CA 2.049 53.821 52.037 -0.443 0.000 0.628 280 A CB -0.600 18.113 19.000 -0.479 0.000 0.814 280 A HN 0.449 nan 8.150 nan 0.000 0.444 281 A N -0.857 121.832 122.820 -0.218 0.000 1.969 281 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 281 A C 2.018 179.607 177.584 0.009 0.000 1.169 281 A CA 1.582 53.581 52.037 -0.063 0.000 0.635 281 A CB -0.379 18.675 19.000 0.090 0.000 0.810 281 A HN 0.656 nan 8.150 nan 0.000 0.445 282 Q N -0.873 118.927 119.800 -0.001 0.000 2.408 282 Q HA 0.035 4.375 4.340 -0.000 0.000 0.205 282 Q C 1.618 177.634 176.000 0.026 0.000 0.919 282 Q CA 1.107 56.942 55.803 0.054 0.000 0.932 282 Q CB 0.271 29.053 28.738 0.074 0.000 1.058 282 Q HN 0.876 nan 8.270 nan 0.000 0.517 283 T N -2.330 112.213 114.554 -0.018 0.000 2.709 283 T HA -0.039 4.311 4.350 -0.000 0.000 0.174 283 T C 1.381 176.114 174.700 0.055 0.000 0.774 283 T CA 0.059 62.188 62.100 0.048 0.000 1.309 283 T CB -0.922 68.029 68.868 0.140 0.000 2.586 283 T HN 0.232 nan 8.240 nan 0.000 0.401 284 Y N 0.739 121.057 120.300 0.031 0.000 2.632 284 Y HA 0.444 4.994 4.550 -0.000 0.000 0.301 284 Y C 1.786 177.714 175.900 0.046 0.000 1.172 284 Y CA 0.021 58.143 58.100 0.036 0.000 1.328 284 Y CB -0.632 37.852 38.460 0.039 0.000 1.016 284 Y HN 0.075 nan 8.280 nan 0.000 0.529 285 M N 0.422 119.828 119.600 -0.323 0.000 2.313 285 M HA 0.173 4.653 4.480 -0.000 0.000 0.273 285 M C 0.360 176.611 176.300 -0.082 0.000 1.049 285 M CA -0.209 54.963 55.300 -0.213 0.000 1.004 285 M CB -0.115 32.280 32.600 -0.341 0.000 1.461 285 M HN 0.136 nan 8.290 nan 0.000 0.514 286 K N 0.884 121.256 120.400 -0.047 0.000 2.550 286 K HA 0.146 4.466 4.320 -0.000 0.000 0.280 286 K C 1.225 177.837 176.600 0.019 0.000 0.987 286 K CA 1.489 57.781 56.287 0.009 0.000 1.048 286 K CB 0.271 32.788 32.500 0.027 0.000 0.879 286 K HN 0.466 nan 8.250 nan 0.000 0.491 287 G N 3.511 112.331 108.800 0.032 0.000 2.299 287 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.237 287 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.237 287 G C 0.615 175.531 174.900 0.027 0.000 1.027 287 G CA 0.234 45.353 45.100 0.031 0.000 0.619 287 G HN 0.526 nan 8.290 nan 0.000 0.513 288 I N -0.019 120.562 120.570 0.017 0.000 3.136 288 I HA 0.429 4.598 4.170 -0.000 0.000 0.262 288 I C 1.182 177.314 176.117 0.026 0.000 1.132 288 I CA 0.424 61.730 61.300 0.011 0.000 1.450 288 I CB -0.416 37.575 38.000 -0.014 0.000 1.315 288 I HN 0.225 nan 8.210 nan 0.000 0.460 289 L N 1.456 122.690 121.223 0.019 0.000 2.313 289 L HA 0.658 4.998 4.340 -0.000 0.000 0.283 289 L C -0.228 176.706 176.870 0.105 0.000 1.013 289 L CA -0.132 54.734 54.840 0.044 0.000 0.816 289 L CB 1.482 43.531 42.059 -0.016 0.000 1.236 289 L HN 0.147 nan 8.230 nan 0.000 0.419 290 G N 3.091 111.999 108.800 0.179 0.000 3.015 290 G HA2 0.733 4.692 3.960 -0.000 0.000 0.281 290 G HA3 0.733 4.692 3.960 -0.000 0.000 0.281 290 G C -1.561 173.595 174.900 0.426 0.000 1.386 290 G CA -0.514 44.744 45.100 0.263 0.000 0.959 290 G HN 0.593 nan 8.290 nan 0.000 0.522 291 F N -2.191 117.848 119.950 0.148 0.000 2.745 291 F HA 0.870 5.397 4.527 -0.000 0.000 0.316 291 F C -0.817 175.054 175.800 0.118 0.000 1.155 291 F CA -1.248 56.860 58.000 0.180 0.000 0.937 291 F CB 1.786 40.940 39.000 0.256 0.000 1.361 291 F HN 0.731 nan 8.300 nan 0.000 0.472 292 T N -0.436 114.143 114.554 0.042 0.000 2.923 292 T HA 0.359 4.709 4.350 -0.000 0.000 0.311 292 T C -1.140 173.569 174.700 0.015 0.000 1.183 292 T CA -0.443 61.590 62.100 -0.111 0.000 1.020 292 T CB 1.638 70.495 68.868 -0.019 0.000 1.165 292 T HN 0.753 nan 8.240 nan 0.000 0.482 293 D N 1.973 122.355 120.400 -0.031 0.000 2.433 293 D HA 0.179 4.819 4.640 -0.000 0.000 0.211 293 D C 0.281 176.575 176.300 -0.010 0.000 1.114 293 D CA 0.119 54.136 54.000 0.029 0.000 0.837 293 D CB 0.983 41.816 40.800 0.055 0.000 0.984 293 D HN 0.626 nan 8.370 nan 0.000 0.505 294 E N 1.049 121.217 120.200 -0.052 0.000 2.312 294 E HA 0.143 4.493 4.350 -0.000 0.000 0.259 294 E C 0.087 176.655 176.600 -0.053 0.000 1.122 294 E CA -0.428 55.930 56.400 -0.070 0.000 0.922 294 E CB 1.039 30.662 29.700 -0.128 0.000 1.109 294 E HN -0.112 nan 8.360 nan 0.000 0.442 295 E N 1.892 122.057 120.200 -0.058 0.000 1.979 295 E HA 0.141 4.491 4.350 -0.000 0.000 0.285 295 E C -0.287 176.262 176.600 -0.085 0.000 1.188 295 E CA 0.044 56.421 56.400 -0.038 0.000 1.214 295 E CB -0.408 29.275 29.700 -0.028 0.000 1.210 295 E HN 0.307 nan 8.360 nan 0.000 0.477 296 L N 0.521 121.669 121.223 -0.126 0.000 2.448 296 L HA 0.526 4.866 4.340 -0.000 0.000 0.258 296 L C 0.611 177.348 176.870 -0.222 0.000 1.104 296 L CA -1.113 53.561 54.840 -0.276 0.000 0.800 296 L CB 0.872 42.594 42.059 -0.561 0.000 1.241 296 L HN 0.031 nan 8.230 nan 0.000 0.472 297 V N -3.456 116.254 119.914 -0.341 0.000 3.130 297 V HA 0.353 4.473 4.120 -0.000 0.000 0.310 297 V C 0.759 176.629 176.094 -0.374 0.000 1.158 297 V CA -0.131 62.017 62.300 -0.254 0.000 1.029 297 V CB 1.373 33.145 31.823 -0.084 0.000 1.057 297 V HN 0.887 nan 8.190 nan 0.000 0.436 298 S N 1.718 117.306 115.700 -0.186 0.000 2.408 298 S HA -0.329 4.141 4.470 -0.000 0.000 0.241 298 S C 2.002 176.597 174.600 -0.008 0.000 1.080 298 S CA 2.386 60.614 58.200 0.046 0.000 1.109 298 S CB -1.314 62.033 63.200 0.245 0.000 0.966 298 S HN 1.994 nan 8.310 nan 0.000 0.449 299 A N 2.668 125.436 122.820 -0.087 0.000 1.948 299 A HA -0.201 4.118 4.320 -0.000 0.000 0.220 299 A C 1.878 179.335 177.584 -0.212 0.000 1.177 299 A CA 1.875 53.835 52.037 -0.128 0.000 0.636 299 A CB -0.994 17.930 19.000 -0.127 0.000 0.815 299 A HN 0.611 nan 8.150 nan 0.000 0.449 300 D N -1.292 118.886 120.400 -0.369 0.000 2.378 300 D HA -0.061 4.578 4.640 -0.000 0.000 0.222 300 D C 0.511 176.387 176.300 -0.706 0.000 0.980 300 D CA 0.805 54.459 54.000 -0.576 0.000 0.907 300 D CB -0.232 40.095 40.800 -0.788 0.000 0.899 300 D HN 0.587 nan 8.370 nan 0.000 0.527 301 F N 0.342 120.135 119.950 -0.261 0.000 2.653 301 F HA 0.269 4.796 4.527 -0.000 0.000 0.304 301 F C 1.100 176.825 175.800 -0.124 0.000 1.092 301 F CA -0.486 57.404 58.000 -0.182 0.000 1.279 301 F CB 0.208 39.112 39.000 -0.160 0.000 1.044 301 F HN -0.241 nan 8.300 nan 0.000 0.564 302 I N 1.945 122.488 120.570 -0.044 0.000 2.598 302 I HA -0.089 4.081 4.170 -0.000 0.000 0.284 302 I C 0.408 176.419 176.117 -0.177 0.000 1.140 302 I CA 0.361 61.612 61.300 -0.082 0.000 1.420 302 I CB 0.124 38.036 38.000 -0.146 0.000 1.387 302 I HN 0.338 nan 8.210 nan 0.000 0.553 303 N N 2.638 121.170 118.700 -0.281 0.000 2.925 303 N HA -0.181 4.559 4.740 -0.000 0.000 0.244 303 N C -0.077 175.234 175.510 -0.333 0.000 1.000 303 N CA 0.753 53.314 53.050 -0.816 0.000 0.895 303 N CB -1.070 36.971 38.487 -0.743 0.000 1.119 303 N HN 0.675 nan 8.380 nan 0.000 0.569 304 D N 1.380 121.771 120.400 -0.016 0.000 2.317 304 D HA 0.114 4.754 4.640 -0.000 0.000 0.252 304 D C 0.992 177.435 176.300 0.239 0.000 1.174 304 D CA -0.117 53.952 54.000 0.115 0.000 0.866 304 D CB 0.204 41.108 40.800 0.174 0.000 1.127 304 D HN 0.453 nan 8.370 nan 0.000 0.467 305 N N 2.642 121.439 118.700 0.163 0.000 2.322 305 N HA -0.005 4.735 4.740 -0.000 0.000 0.194 305 N C -0.072 175.445 175.510 0.011 0.000 1.126 305 N CA -0.528 52.510 53.050 -0.021 0.000 0.845 305 N CB 0.459 38.704 38.487 -0.403 0.000 0.976 305 N HN -0.034 nan 8.380 nan 0.000 0.475 306 R N 0.964 121.516 120.500 0.086 0.000 2.347 306 R HA 0.197 4.536 4.340 -0.000 0.000 0.304 306 R C 0.987 177.353 176.300 0.110 0.000 1.072 306 R CA -0.091 56.062 56.100 0.089 0.000 0.980 306 R CB 0.912 31.279 30.300 0.112 0.000 0.986 306 R HN 0.032 nan 8.270 nan 0.000 0.448 307 S N 0.556 116.304 115.700 0.079 0.000 2.392 307 S HA -0.157 4.313 4.470 -0.000 0.000 0.232 307 S C 0.674 175.320 174.600 0.075 0.000 1.041 307 S CA 1.678 59.926 58.200 0.079 0.000 1.026 307 S CB -0.073 63.146 63.200 0.032 0.000 0.845 307 S HN 0.605 nan 8.310 nan 0.000 0.465 308 S N -0.217 115.528 115.700 0.076 0.000 2.649 308 S HA 0.444 4.914 4.470 -0.000 0.000 0.274 308 S C -1.253 173.430 174.600 0.139 0.000 1.176 308 S CA -0.696 57.550 58.200 0.078 0.000 0.988 308 S CB 1.742 64.939 63.200 -0.005 0.000 1.071 308 S HN 0.148 nan 8.310 nan 0.000 0.478 309 V N 7.459 127.484 119.914 0.184 0.000 2.304 309 V HA 0.566 4.685 4.120 -0.000 0.000 0.278 309 V C -0.794 175.480 176.094 0.300 0.000 1.018 309 V CA -0.618 61.830 62.300 0.245 0.000 0.814 309 V CB 0.537 32.519 31.823 0.265 0.000 1.021 309 V HN 0.923 nan 8.190 nan 0.000 0.440 310 Y N 5.238 125.657 120.300 0.199 0.000 2.717 310 Y HA 0.207 4.757 4.550 -0.000 0.000 0.330 310 Y C 0.505 176.573 175.900 0.280 0.000 1.217 310 Y CA 0.266 58.479 58.100 0.189 0.000 1.506 310 Y CB 0.645 39.186 38.460 0.134 0.000 1.268 310 Y HN 0.794 nan 8.280 nan 0.000 0.561 311 D N 4.664 124.863 120.400 -0.334 0.000 2.456 311 D HA 0.058 4.698 4.640 -0.000 0.000 0.219 311 D C 0.746 176.633 176.300 -0.688 0.000 1.126 311 D CA 0.223 54.080 54.000 -0.239 0.000 0.890 311 D CB 1.278 42.165 40.800 0.145 0.000 1.025 311 D HN 0.783 nan 8.370 nan 0.000 0.511 312 S N 3.854 119.193 115.700 -0.601 0.000 2.348 312 S HA -0.145 4.324 4.470 -0.000 0.000 0.221 312 S C 1.764 176.301 174.600 -0.106 0.000 1.033 312 S CA 0.994 58.968 58.200 -0.375 0.000 1.010 312 S CB 0.145 63.359 63.200 0.024 0.000 0.891 312 S HN 0.370 nan 8.310 nan 0.000 0.442 313 K N 1.528 121.908 120.400 -0.033 0.000 2.002 313 K HA 0.040 4.360 4.320 -0.000 0.000 0.209 313 K C 2.417 179.033 176.600 0.027 0.000 1.048 313 K CA 1.381 57.679 56.287 0.018 0.000 0.930 313 K CB -1.287 31.232 32.500 0.031 0.000 0.714 313 K HN 0.445 nan 8.250 nan 0.000 0.438 314 A N 0.957 123.798 122.820 0.034 0.000 1.948 314 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 314 A C 2.402 180.015 177.584 0.048 0.000 1.177 314 A CA 2.455 54.526 52.037 0.057 0.000 0.636 314 A CB -0.976 18.080 19.000 0.093 0.000 0.815 314 A HN 0.371 nan 8.150 nan 0.000 0.449 315 T N 0.225 114.796 114.554 0.028 0.000 2.668 315 T HA -0.025 4.325 4.350 -0.000 0.000 0.258 315 T C 1.841 176.604 174.700 0.106 0.000 1.051 315 T CA 1.334 63.493 62.100 0.098 0.000 1.155 315 T CB -0.430 68.559 68.868 0.201 0.000 0.864 315 T HN 0.352 nan 8.240 nan 0.000 0.413 316 L N 0.956 122.235 121.223 0.094 0.000 2.129 316 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 316 L C 2.654 179.569 176.870 0.076 0.000 1.087 316 L CA 1.473 56.365 54.840 0.088 0.000 0.757 316 L CB -0.560 41.545 42.059 0.076 0.000 0.896 316 L HN 0.378 nan 8.230 nan 0.000 0.434 317 Q N -0.795 119.045 119.800 0.065 0.000 2.432 317 Q HA 0.010 4.350 4.340 -0.000 0.000 0.205 317 Q C 0.670 176.706 176.000 0.061 0.000 0.945 317 Q CA 0.373 56.210 55.803 0.057 0.000 0.924 317 Q CB 0.278 29.045 28.738 0.049 0.000 1.016 317 Q HN 0.483 nan 8.270 nan 0.000 0.503 318 N N 0.309 119.053 118.700 0.073 0.000 2.291 318 N HA 0.148 4.888 4.740 -0.000 0.000 0.244 318 N C -0.643 174.923 175.510 0.092 0.000 1.216 318 N CA 0.029 53.122 53.050 0.072 0.000 0.879 318 N CB 0.653 39.179 38.487 0.065 0.000 1.167 318 N HN 0.156 nan 8.380 nan 0.000 0.515 319 N N 0.427 119.193 118.700 0.109 0.000 2.502 319 N HA 0.401 5.141 4.740 -0.000 0.000 0.280 319 N C -0.136 175.437 175.510 0.106 0.000 1.223 319 N CA -0.456 52.678 53.050 0.140 0.000 0.966 319 N CB 1.767 40.379 38.487 0.207 0.000 1.203 319 N HN -0.036 nan 8.380 nan 0.000 0.565 320 L N 2.659 123.942 121.223 0.099 0.000 2.380 320 L HA 0.159 4.498 4.340 -0.000 0.000 0.273 320 L C -0.719 176.195 176.870 0.073 0.000 1.138 320 L CA -1.261 53.612 54.840 0.055 0.000 0.832 320 L CB 0.650 42.714 42.059 0.008 0.000 1.124 320 L HN 0.452 nan 8.230 nan 0.000 0.454 321 P HA -0.214 nan 4.420 nan 0.000 0.221 321 P C 0.778 178.117 177.300 0.065 0.000 1.160 321 P CA 1.791 64.923 63.100 0.053 0.000 0.933 321 P CB 0.188 31.907 31.700 0.033 0.000 0.793 322 G N -0.929 107.904 108.800 0.054 0.000 4.144 322 G HA2 0.176 4.136 3.960 -0.000 0.000 0.297 322 G HA3 0.176 4.136 3.960 -0.000 0.000 0.297 322 G C -0.086 174.855 174.900 0.068 0.000 1.090 322 G CA -0.123 45.015 45.100 0.064 0.000 0.870 322 G HN 0.206 nan 8.290 nan 0.000 0.532 323 E N 0.708 120.954 120.200 0.076 0.000 2.404 323 E HA 0.293 4.643 4.350 -0.000 0.000 0.261 323 E C 1.019 177.685 176.600 0.109 0.000 1.074 323 E CA 0.333 56.741 56.400 0.014 0.000 0.917 323 E CB 0.683 30.328 29.700 -0.092 0.000 0.965 323 E HN 0.179 nan 8.360 nan 0.000 0.433 324 K N 2.287 122.689 120.400 0.003 0.000 2.481 324 K HA 0.249 4.569 4.320 -0.000 0.000 0.210 324 K C 0.836 177.497 176.600 0.101 0.000 1.161 324 K CA -0.266 56.126 56.287 0.176 0.000 1.023 324 K CB 0.853 33.418 32.500 0.108 0.000 0.971 324 K HN 0.245 nan 8.250 nan 0.000 0.577 325 R N -0.455 119.815 120.500 -0.383 0.000 2.756 325 R HA 0.183 4.523 4.340 -0.000 0.000 0.170 325 R C 0.007 175.761 176.300 -0.909 0.000 0.800 325 R CA -0.013 55.857 56.100 -0.384 0.000 1.052 325 R CB -0.229 29.988 30.300 -0.139 0.000 1.437 325 R HN -0.044 nan 8.270 nan 0.000 0.607 326 F N 2.496 121.871 119.950 -0.958 0.000 2.462 326 F HA 0.321 4.848 4.527 0.000 0.000 0.360 326 F C -0.667 174.521 175.800 -1.019 0.000 1.134 326 F CA -0.140 57.395 58.000 -0.774 0.000 1.148 326 F CB 0.080 38.825 39.000 -0.424 0.000 1.147 326 F HN -0.195 nan 8.300 nan 0.000 0.550 327 F N 4.275 123.930 119.950 -0.492 0.000 2.603 327 F HA 0.494 5.021 4.527 -0.000 0.000 0.317 327 F C -0.416 175.294 175.800 -0.149 0.000 1.066 327 F CA -1.253 56.578 58.000 -0.280 0.000 0.941 327 F CB 1.787 40.575 39.000 -0.354 0.000 1.291 327 F HN 0.141 nan 8.300 nan 0.000 0.472 328 K N 1.336 121.887 120.400 0.251 0.000 2.324 328 K HA 0.818 5.138 4.320 -0.000 0.000 0.253 328 K C -2.071 174.667 176.600 0.230 0.000 0.932 328 K CA -0.554 55.856 56.287 0.205 0.000 0.799 328 K CB 2.004 34.596 32.500 0.153 0.000 1.154 328 K HN 0.532 nan 8.250 nan 0.000 0.425 329 V N 3.992 124.023 119.914 0.195 0.000 2.577 329 V HA 0.363 4.482 4.120 -0.000 0.000 0.303 329 V C -0.788 175.381 176.094 0.125 0.000 1.042 329 V CA -0.948 61.461 62.300 0.182 0.000 0.872 329 V CB 1.879 33.764 31.823 0.103 0.000 0.998 329 V HN 0.542 nan 8.190 nan 0.000 0.423 330 V N 3.464 123.465 119.914 0.146 0.000 2.435 330 V HA 0.735 4.854 4.120 -0.000 0.000 0.290 330 V C 0.004 176.123 176.094 0.043 0.000 1.030 330 V CA -0.132 62.175 62.300 0.013 0.000 0.881 330 V CB 1.830 33.621 31.823 -0.052 0.000 0.983 330 V HN 0.883 nan 8.190 nan 0.000 0.445 331 S N 3.993 119.654 115.700 -0.065 0.000 2.614 331 S HA 0.629 5.099 4.470 -0.000 0.000 0.275 331 S C -1.374 173.163 174.600 -0.104 0.000 1.161 331 S CA -0.611 57.597 58.200 0.014 0.000 0.969 331 S CB 0.756 64.015 63.200 0.097 0.000 1.059 331 S HN 0.522 nan 8.310 nan 0.000 0.482 332 W N 3.446 124.644 121.300 -0.169 0.000 2.166 332 W HA 0.693 5.353 4.660 -0.000 0.000 0.364 332 W C -0.384 176.117 176.519 -0.030 0.000 1.344 332 W CA -0.072 57.082 57.345 -0.318 0.000 1.471 332 W CB 0.458 29.182 29.460 -1.226 0.000 1.220 332 W HN 0.680 nan 8.180 nan 0.000 0.666 333 Y N -1.491 118.797 120.300 -0.020 0.000 2.457 333 Y HA 0.176 4.726 4.550 -0.000 0.000 0.322 333 Y C -1.241 174.693 175.900 0.057 0.000 1.218 333 Y CA -2.074 56.039 58.100 0.021 0.000 1.116 333 Y CB 0.184 38.649 38.460 0.008 0.000 1.335 333 Y HN 0.377 nan 8.280 nan 0.000 0.452 334 D N 4.371 124.865 120.400 0.156 0.000 2.470 334 D HA 0.028 4.668 4.640 -0.000 0.000 0.226 334 D C 0.771 177.160 176.300 0.150 0.000 1.196 334 D CA 0.289 54.365 54.000 0.125 0.000 0.979 334 D CB 0.349 41.303 40.800 0.256 0.000 1.059 334 D HN 0.806 nan 8.370 nan 0.000 0.515 335 N N 2.965 121.627 118.700 -0.063 0.000 2.314 335 N HA -0.245 4.494 4.740 -0.000 0.000 0.191 335 N C 0.741 176.374 175.510 0.204 0.000 1.007 335 N CA 1.234 54.317 53.050 0.056 0.000 0.883 335 N CB 0.077 38.444 38.487 -0.199 0.000 0.969 335 N HN 0.575 nan 8.380 nan 0.000 0.441 336 E N -0.305 120.044 120.200 0.248 0.000 2.083 336 E HA 0.014 4.364 4.350 -0.000 0.000 0.193 336 E C 1.731 178.518 176.600 0.312 0.000 0.950 336 E CA -0.177 56.408 56.400 0.308 0.000 0.849 336 E CB -0.329 29.609 29.700 0.397 0.000 0.827 336 E HN 0.279 nan 8.360 nan 0.000 0.465 337 W N 1.894 123.230 121.300 0.060 0.000 2.311 337 W HA -0.276 4.384 4.660 -0.000 0.000 0.326 337 W C 2.397 178.944 176.519 0.046 0.000 1.239 337 W CA 2.014 59.334 57.345 -0.041 0.000 1.258 337 W CB -0.227 29.166 29.460 -0.113 0.000 1.165 337 W HN 0.120 nan 8.180 nan 0.000 0.466 338 A N -0.591 122.342 122.820 0.187 0.000 1.908 338 A HA -0.316 4.003 4.320 -0.000 0.000 0.218 338 A C 1.752 179.408 177.584 0.120 0.000 1.181 338 A CA 1.978 54.065 52.037 0.083 0.000 0.627 338 A CB -1.736 17.372 19.000 0.181 0.000 0.818 338 A HN 0.560 nan 8.150 nan 0.000 0.445 339 Y N 1.247 121.592 120.300 0.075 0.000 2.181 339 Y HA -0.189 4.361 4.550 -0.000 0.000 0.288 339 Y C 2.793 178.697 175.900 0.007 0.000 1.146 339 Y CA 1.519 59.650 58.100 0.052 0.000 1.164 339 Y CB -0.558 37.954 38.460 0.087 0.000 0.982 339 Y HN 0.307 nan 8.280 nan 0.000 0.515 340 S N -0.585 115.099 115.700 -0.027 0.000 2.370 340 S HA -0.255 4.215 4.470 -0.000 0.000 0.226 340 S C 1.640 176.085 174.600 -0.259 0.000 1.033 340 S CA 1.704 59.794 58.200 -0.182 0.000 1.011 340 S CB -0.540 62.553 63.200 -0.178 0.000 0.852 340 S HN 0.615 nan 8.310 nan 0.000 0.457 341 H N 1.192 120.039 119.070 -0.370 0.000 2.353 341 H HA 0.093 4.649 4.556 -0.000 0.000 0.300 341 H C 2.367 177.538 175.328 -0.260 0.000 1.090 341 H CA 1.252 57.103 56.048 -0.328 0.000 1.327 341 H CB -0.051 29.531 29.762 -0.300 0.000 1.383 341 H HN 0.063 nan 8.280 nan 0.000 0.508 342 R N 0.243 120.667 120.500 -0.126 0.000 2.105 342 R HA -0.085 4.255 4.340 -0.000 0.000 0.239 342 R C 2.355 178.495 176.300 -0.267 0.000 1.135 342 R CA 0.764 56.759 56.100 -0.176 0.000 0.967 342 R CB -1.002 29.204 30.300 -0.157 0.000 0.861 342 R HN 0.260 nan 8.270 nan 0.000 0.442 343 V N 0.548 120.228 119.914 -0.389 0.000 2.343 343 V HA -0.198 3.921 4.120 -0.000 0.000 0.247 343 V C 2.552 178.501 176.094 -0.242 0.000 1.051 343 V CA 1.519 63.610 62.300 -0.348 0.000 1.036 343 V CB -0.471 31.126 31.823 -0.378 0.000 0.654 343 V HN 0.013 nan 8.190 nan 0.000 0.451 344 V N 0.221 119.985 119.914 -0.250 0.000 2.261 344 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 344 V C 2.324 178.306 176.094 -0.186 0.000 1.047 344 V CA 2.245 64.408 62.300 -0.229 0.000 1.015 344 V CB -0.777 30.872 31.823 -0.290 0.000 0.642 344 V HN 0.540 nan 8.190 nan 0.000 0.446 345 D N -0.012 120.289 120.400 -0.165 0.000 2.133 345 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 345 D C 1.959 178.203 176.300 -0.093 0.000 0.997 345 D CA 1.374 55.307 54.000 -0.111 0.000 0.840 345 D CB -0.341 40.404 40.800 -0.091 0.000 0.947 345 D HN 0.366 nan 8.370 nan 0.000 0.452 346 L N 0.525 121.668 121.223 -0.133 0.000 2.056 346 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 346 L C 2.212 179.014 176.870 -0.114 0.000 1.078 346 L CA 1.226 55.988 54.840 -0.130 0.000 0.749 346 L CB -0.391 41.569 42.059 -0.164 0.000 0.901 346 L HN -0.130 nan 8.230 nan 0.000 0.433 347 V N 0.086 119.913 119.914 -0.146 0.000 2.295 347 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 347 V C 2.706 178.654 176.094 -0.243 0.000 1.049 347 V CA 2.136 64.325 62.300 -0.184 0.000 1.024 347 V CB -0.720 30.985 31.823 -0.197 0.000 0.648 347 V HN 0.459 nan 8.190 nan 0.000 0.447 348 R N -1.198 119.189 120.500 -0.188 0.000 2.096 348 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 348 R C 2.312 178.542 176.300 -0.116 0.000 1.127 348 R CA 2.031 58.025 56.100 -0.176 0.000 0.968 348 R CB -0.565 29.660 30.300 -0.126 0.000 0.861 348 R HN 0.615 nan 8.270 nan 0.000 0.440 349 Y N 1.319 121.520 120.300 -0.165 0.000 2.114 349 Y HA -0.207 4.343 4.550 -0.000 0.000 0.284 349 Y C 2.319 178.150 175.900 -0.115 0.000 1.143 349 Y CA 1.720 59.750 58.100 -0.118 0.000 1.135 349 Y CB -0.150 38.240 38.460 -0.116 0.000 0.980 349 Y HN -0.100 nan 8.280 nan 0.000 0.499 350 M N -0.285 119.273 119.600 -0.071 0.000 2.065 350 M HA -0.276 4.204 4.480 -0.000 0.000 0.259 350 M C 2.484 178.797 176.300 0.022 0.000 1.069 350 M CA 1.970 57.166 55.300 -0.173 0.000 1.110 350 M CB -0.650 31.781 32.600 -0.282 0.000 1.328 350 M HN 0.434 nan 8.290 nan 0.000 0.405 351 A N 0.273 123.006 122.820 -0.145 0.000 1.908 351 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 351 A C 2.340 179.877 177.584 -0.078 0.000 1.181 351 A CA 2.079 53.999 52.037 -0.194 0.000 0.627 351 A CB -1.035 17.603 19.000 -0.604 0.000 0.818 351 A HN 0.540 nan 8.150 nan 0.000 0.445 352 A N -0.922 121.810 122.820 -0.147 0.000 2.015 352 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 352 A C 2.089 179.594 177.584 -0.132 0.000 1.163 352 A CA 1.978 53.928 52.037 -0.145 0.000 0.646 352 A CB -0.297 18.588 19.000 -0.191 0.000 0.806 352 A HN 0.536 nan 8.150 nan 0.000 0.448 353 K N -0.752 119.566 120.400 -0.137 0.000 2.242 353 K HA -0.032 4.288 4.320 -0.000 0.000 0.200 353 K C 1.094 177.728 176.600 0.057 0.000 1.050 353 K CA 0.827 57.075 56.287 -0.066 0.000 0.981 353 K CB 0.074 32.543 32.500 -0.052 0.000 0.795 353 K HN 0.299 nan 8.250 nan 0.000 0.477 354 D N 0.610 121.099 120.400 0.148 0.000 2.117 354 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 354 D C 1.690 178.043 176.300 0.088 0.000 0.987 354 D CA 1.339 55.437 54.000 0.163 0.000 0.829 354 D CB 0.004 40.967 40.800 0.270 0.000 0.961 354 D HN 0.310 nan 8.370 nan 0.000 0.460 355 A N 1.161 124.021 122.820 0.067 0.000 1.897 355 A HA 0.046 4.366 4.320 -0.000 0.000 0.215 355 A C 2.340 179.930 177.584 0.011 0.000 1.181 355 A CA 1.873 53.932 52.037 0.036 0.000 0.620 355 A CB -0.645 18.366 19.000 0.019 0.000 0.821 355 A HN 0.214 nan 8.150 nan 0.000 0.443 356 A N 0.605 123.422 122.820 -0.005 0.000 1.883 356 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 356 A C 2.494 180.073 177.584 -0.008 0.000 1.186 356 A CA 2.618 54.646 52.037 -0.015 0.000 0.624 356 A CB -1.085 17.896 19.000 -0.033 0.000 0.822 356 A HN 1.067 nan 8.150 nan 0.000 0.444 357 S N -1.547 114.150 115.700 -0.005 0.000 2.481 357 S HA 0.199 4.669 4.470 -0.000 0.000 0.231 357 S C 0.790 175.388 174.600 -0.003 0.000 0.996 357 S CA 0.777 58.972 58.200 -0.009 0.000 0.942 357 S CB -0.667 62.522 63.200 -0.018 0.000 0.768 357 S HN 0.974 nan 8.310 nan 0.000 0.520 358 S N 0.000 115.703 115.700 0.006 0.000 2.498 358 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 358 S CA 0.000 58.205 58.200 0.008 0.000 1.107 358 S CB 0.000 63.201 63.200 0.002 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517