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 1i33_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 52.027 52.037 -0.017 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 P HA 0.248 nan 4.420 nan 0.000 0.262 2 P C -0.009 177.270 177.300 -0.035 0.000 1.199 2 P CA 0.262 63.333 63.100 -0.048 0.000 0.763 2 P CB 0.198 31.873 31.700 -0.042 0.000 0.790 3 I N 3.645 124.170 120.570 -0.074 0.000 2.662 3 I HA -0.014 4.156 4.170 -0.000 0.000 0.285 3 I C 0.921 177.029 176.117 -0.015 0.000 1.161 3 I CA -0.050 61.202 61.300 -0.079 0.000 1.415 3 I CB 0.130 37.988 38.000 -0.236 0.000 1.385 3 I HN 0.085 nan 8.210 nan 0.000 0.552 4 K N 7.428 127.869 120.400 0.068 0.000 2.310 4 K HA 0.357 4.677 4.320 -0.000 0.000 0.290 4 K C -0.315 176.335 176.600 0.082 0.000 1.077 4 K CA -0.259 56.075 56.287 0.079 0.000 0.922 4 K CB 1.059 33.611 32.500 0.086 0.000 1.057 4 K HN 0.546 nan 8.250 nan 0.000 0.479 5 V N -0.912 119.025 119.914 0.039 0.000 2.960 5 V HA 0.972 5.092 4.120 -0.000 0.000 0.315 5 V C 0.056 176.127 176.094 -0.039 0.000 1.087 5 V CA -0.914 61.377 62.300 -0.014 0.000 0.982 5 V CB 2.144 33.952 31.823 -0.025 0.000 1.039 5 V HN 0.662 nan 8.190 nan 0.000 0.437 6 G N 2.391 111.079 108.800 -0.187 0.000 2.571 6 G HA2 0.695 4.655 3.960 -0.000 0.000 0.304 6 G HA3 0.695 4.655 3.960 -0.000 0.000 0.304 6 G C -1.351 173.493 174.900 -0.094 0.000 1.314 6 G CA -0.741 44.280 45.100 -0.132 0.000 0.975 6 G HN 0.679 nan 8.290 nan 0.000 0.485 7 I N 1.857 122.496 120.570 0.114 0.000 2.354 7 I HA 0.248 4.418 4.170 -0.000 0.000 0.286 7 I C -0.527 175.739 176.117 0.248 0.000 1.007 7 I CA -1.168 60.217 61.300 0.142 0.000 1.167 7 I CB 1.223 39.340 38.000 0.195 0.000 1.320 7 I HN 0.414 nan 8.210 nan 0.000 0.458 8 N N 4.935 123.787 118.700 0.253 0.000 2.420 8 N HA 0.554 5.293 4.740 -0.000 0.000 0.249 8 N C 0.056 175.739 175.510 0.288 0.000 1.033 8 N CA 0.332 53.588 53.050 0.342 0.000 0.944 8 N CB 0.898 39.654 38.487 0.448 0.000 1.113 8 N HN 0.872 nan 8.380 nan 0.000 0.502 9 G N 3.011 111.975 108.800 0.273 0.000 3.269 9 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.668 9 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.668 9 G C -0.750 174.311 174.900 0.269 0.000 1.100 9 G CA -0.765 44.485 45.100 0.249 0.000 0.940 9 G HN 0.493 nan 8.290 nan 0.000 0.438 10 F N 3.702 123.672 119.950 0.034 0.000 2.899 10 F HA 0.524 5.051 4.527 -0.000 0.000 0.308 10 F C 1.259 177.085 175.800 0.042 0.000 1.221 10 F CA -0.105 57.854 58.000 -0.068 0.000 1.265 10 F CB 0.095 38.862 39.000 -0.390 0.000 1.253 10 F HN 0.662 nan 8.300 nan 0.000 0.534 11 G N 0.580 109.407 108.800 0.046 0.000 2.531 11 G HA2 0.133 4.093 3.960 -0.000 0.000 0.253 11 G HA3 0.133 4.093 3.960 -0.000 0.000 0.253 11 G C 1.158 176.029 174.900 -0.049 0.000 1.439 11 G CA -0.348 44.779 45.100 0.044 0.000 1.056 11 G HN 0.098 nan 8.290 nan 0.000 0.555 12 R N -0.757 119.757 120.500 0.022 0.000 2.094 12 R HA -0.121 4.219 4.340 -0.000 0.000 0.239 12 R C 2.525 178.835 176.300 0.016 0.000 1.137 12 R CA 1.118 57.237 56.100 0.032 0.000 0.943 12 R CB -0.873 29.484 30.300 0.095 0.000 0.850 12 R HN 0.499 nan 8.270 nan 0.000 0.433 13 I N -0.430 120.168 120.570 0.047 0.000 2.142 13 I HA -0.146 4.024 4.170 -0.000 0.000 0.240 13 I C 2.460 178.571 176.117 -0.010 0.000 1.078 13 I CA 1.578 62.919 61.300 0.068 0.000 1.343 13 I CB -2.059 36.013 38.000 0.119 0.000 1.046 13 I HN 0.190 nan 8.210 nan 0.000 0.405 14 G N 1.436 110.207 108.800 -0.047 0.000 2.586 14 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 14 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 14 G C 1.866 176.588 174.900 -0.297 0.000 1.216 14 G CA 0.941 45.984 45.100 -0.094 0.000 0.786 14 G HN 0.328 nan 8.290 nan 0.000 0.583 15 R N -0.743 119.329 120.500 -0.713 0.000 2.094 15 R HA -0.085 4.255 4.340 -0.000 0.000 0.239 15 R C 2.792 179.003 176.300 -0.148 0.000 1.137 15 R CA 1.646 57.334 56.100 -0.686 0.000 0.943 15 R CB -0.522 29.418 30.300 -0.600 0.000 0.850 15 R HN 0.270 nan 8.270 nan 0.000 0.433 16 M N 0.399 119.947 119.600 -0.085 0.000 2.103 16 M HA -0.200 4.280 4.480 -0.000 0.000 0.255 16 M C 2.426 178.650 176.300 -0.126 0.000 1.074 16 M CA 1.631 56.916 55.300 -0.025 0.000 1.090 16 M CB -0.788 31.832 32.600 0.033 0.000 1.325 16 M HN 0.051 nan 8.290 nan 0.000 0.403 17 V N -0.347 119.502 119.914 -0.110 0.000 2.295 17 V HA -0.282 3.837 4.120 -0.000 0.000 0.246 17 V C 2.178 178.192 176.094 -0.134 0.000 1.049 17 V CA 1.906 64.111 62.300 -0.159 0.000 1.024 17 V CB -0.898 30.869 31.823 -0.095 0.000 0.648 17 V HN 0.311 nan 8.190 nan 0.000 0.447 18 F N 1.055 120.929 119.950 -0.126 0.000 2.095 18 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 18 F C 2.584 178.300 175.800 -0.140 0.000 1.104 18 F CA 2.039 59.998 58.000 -0.068 0.000 1.232 18 F CB -0.419 38.651 39.000 0.117 0.000 0.987 18 F HN 0.187 nan 8.300 nan 0.000 0.475 19 Q N 0.086 119.828 119.800 -0.097 0.000 2.135 19 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 19 Q C 2.490 178.312 176.000 -0.296 0.000 0.981 19 Q CA 1.470 57.213 55.803 -0.099 0.000 0.856 19 Q CB -0.645 28.210 28.738 0.195 0.000 0.902 19 Q HN 0.556 nan 8.270 nan 0.000 0.425 20 A N 1.314 123.847 122.820 -0.478 0.000 1.883 20 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 20 A C 2.079 179.293 177.584 -0.618 0.000 1.186 20 A CA 1.266 52.812 52.037 -0.819 0.000 0.624 20 A CB -0.711 17.668 19.000 -1.035 0.000 0.822 20 A HN 0.292 nan 8.150 nan 0.000 0.444 21 I N -0.337 119.915 120.570 -0.530 0.000 2.076 21 I HA -0.378 3.792 4.170 -0.000 0.000 0.237 21 I C 2.630 178.473 176.117 -0.457 0.000 1.059 21 I CA 1.656 62.678 61.300 -0.463 0.000 1.317 21 I CB -0.813 36.911 38.000 -0.460 0.000 1.037 21 I HN 0.406 nan 8.210 nan 0.000 0.398 22 C N 0.517 119.436 119.300 -0.636 0.000 2.413 22 C HA -0.222 4.238 4.460 -0.000 0.000 0.276 22 C C 2.585 177.403 174.990 -0.286 0.000 1.248 22 C CA 1.198 59.851 59.018 -0.608 0.000 1.742 22 C CB -1.221 25.816 27.740 -1.171 0.000 2.017 22 C HN 0.585 nan 8.230 nan 0.000 0.481 23 D N 0.214 120.516 120.400 -0.164 0.000 2.149 23 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 23 D C 2.132 178.446 176.300 0.023 0.000 0.990 23 D CA 1.342 55.387 54.000 0.075 0.000 0.839 23 D CB -0.226 40.662 40.800 0.146 0.000 0.948 23 D HN 0.579 nan 8.370 nan 0.000 0.460 24 Q N -1.059 118.687 119.800 -0.091 0.000 2.444 24 Q HA 0.172 4.512 4.340 -0.000 0.000 0.206 24 Q C 1.030 176.988 176.000 -0.070 0.000 0.948 24 Q CA 0.477 56.244 55.803 -0.060 0.000 0.946 24 Q CB 0.480 29.151 28.738 -0.111 0.000 1.027 24 Q HN 0.401 nan 8.270 nan 0.000 0.513 25 G N 0.788 109.532 108.800 -0.093 0.000 2.198 25 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.257 25 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.257 25 G C 0.260 175.088 174.900 -0.121 0.000 1.042 25 G CA 0.030 45.077 45.100 -0.088 0.000 0.791 25 G HN 0.243 nan 8.290 nan 0.000 0.502 26 L N -0.457 120.664 121.223 -0.172 0.000 2.408 26 L HA 0.455 4.795 4.340 -0.000 0.000 0.215 26 L C 1.643 178.380 176.870 -0.221 0.000 1.081 26 L CA -0.201 54.531 54.840 -0.181 0.000 0.840 26 L CB -0.198 41.745 42.059 -0.194 0.000 1.002 26 L HN 0.434 nan 8.230 nan 0.000 0.468 27 I N 1.166 121.574 120.570 -0.271 0.000 2.978 27 I HA 0.223 4.393 4.170 -0.000 0.000 0.293 27 I C 1.353 177.264 176.117 -0.342 0.000 1.218 27 I CA 1.186 62.295 61.300 -0.318 0.000 1.393 27 I CB -0.467 37.335 38.000 -0.330 0.000 1.394 27 I HN 0.449 nan 8.210 nan 0.000 0.541 28 G N 3.847 112.345 108.800 -0.502 0.000 2.956 28 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.210 28 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.210 28 G C 0.874 175.626 174.900 -0.247 0.000 1.316 28 G CA 0.847 45.654 45.100 -0.487 0.000 0.819 28 G HN 0.863 nan 8.290 nan 0.000 0.544 29 T N -1.215 113.232 114.554 -0.178 0.000 2.612 29 T HA 0.176 4.525 4.350 -0.000 0.000 0.251 29 T C 1.848 176.478 174.700 -0.116 0.000 1.090 29 T CA 1.877 63.906 62.100 -0.118 0.000 1.198 29 T CB -0.346 68.466 68.868 -0.093 0.000 0.878 29 T HN 0.309 nan 8.240 nan 0.000 0.401 30 E N 1.212 121.337 120.200 -0.124 0.000 2.046 30 E HA 0.177 4.527 4.350 -0.000 0.000 0.190 30 E C 0.839 177.356 176.600 -0.138 0.000 0.982 30 E CA 0.688 57.015 56.400 -0.121 0.000 0.800 30 E CB -0.051 29.575 29.700 -0.123 0.000 0.756 30 E HN 0.606 nan 8.360 nan 0.000 0.449 31 I N 1.057 121.528 120.570 -0.164 0.000 2.569 31 I HA 0.178 4.348 4.170 -0.000 0.000 0.296 31 I C -0.328 175.688 176.117 -0.169 0.000 1.028 31 I CA -0.704 60.501 61.300 -0.158 0.000 1.082 31 I CB 2.016 39.913 38.000 -0.171 0.000 1.264 31 I HN -0.228 nan 8.210 nan 0.000 0.429 32 D N 5.967 126.315 120.400 -0.086 0.000 2.438 32 D HA 0.202 4.842 4.640 -0.000 0.000 0.257 32 D C -0.769 175.627 176.300 0.159 0.000 1.148 32 D CA -0.379 53.619 54.000 -0.003 0.000 0.902 32 D CB 1.516 42.347 40.800 0.051 0.000 1.062 32 D HN 0.110 nan 8.370 nan 0.000 0.518 33 V N 4.998 125.068 119.914 0.260 0.000 2.377 33 V HA -0.019 4.101 4.120 -0.000 0.000 0.254 33 V C 1.930 178.160 176.094 0.227 0.000 1.060 33 V CA -0.227 62.228 62.300 0.259 0.000 1.068 33 V CB 0.509 32.577 31.823 0.407 0.000 1.113 33 V HN 0.404 nan 8.190 nan 0.000 0.484 34 V N 3.686 123.690 119.914 0.150 0.000 2.295 34 V HA 0.028 4.148 4.120 -0.000 0.000 0.246 34 V C 1.079 177.201 176.094 0.047 0.000 1.049 34 V CA 1.942 64.300 62.300 0.098 0.000 1.024 34 V CB -0.561 31.334 31.823 0.119 0.000 0.648 34 V HN 0.967 nan 8.190 nan 0.000 0.447 35 A N -0.984 121.879 122.820 0.071 0.000 2.586 35 A HA 0.669 4.989 4.320 -0.000 0.000 0.291 35 A C -1.139 176.445 177.584 -0.001 0.000 1.062 35 A CA 0.069 52.108 52.037 0.005 0.000 0.666 35 A CB 1.611 20.634 19.000 0.037 0.000 1.281 35 A HN 0.778 nan 8.150 nan 0.000 0.421 36 V N -1.182 118.634 119.914 -0.162 0.000 2.769 36 V HA 0.918 5.038 4.120 -0.000 0.000 0.312 36 V C -0.591 175.432 176.094 -0.118 0.000 1.061 36 V CA -0.799 61.364 62.300 -0.228 0.000 0.931 36 V CB 1.361 32.688 31.823 -0.826 0.000 1.010 36 V HN 0.997 nan 8.190 nan 0.000 0.433 37 V N 3.374 123.301 119.914 0.022 0.000 2.495 37 V HA 0.748 4.868 4.120 -0.000 0.000 0.298 37 V C -0.440 175.731 176.094 0.128 0.000 1.031 37 V CA -0.051 62.285 62.300 0.060 0.000 0.871 37 V CB 1.312 33.188 31.823 0.088 0.000 0.988 37 V HN 1.165 nan 8.190 nan 0.000 0.432 38 D N 2.646 123.135 120.400 0.149 0.000 2.725 38 D HA 0.255 4.895 4.640 -0.000 0.000 0.292 38 D C 0.560 176.978 176.300 0.197 0.000 1.288 38 D CA -0.543 53.593 54.000 0.227 0.000 0.784 38 D CB 1.961 42.979 40.800 0.364 0.000 1.308 38 D HN 0.254 nan 8.370 nan 0.000 0.429 39 M N 0.016 119.735 119.600 0.198 0.000 2.279 39 M HA -0.025 4.455 4.480 -0.000 0.000 0.264 39 M C 1.085 177.458 176.300 0.121 0.000 1.062 39 M CA 1.164 56.549 55.300 0.141 0.000 1.099 39 M CB -0.979 31.698 32.600 0.129 0.000 1.394 39 M HN 0.211 nan 8.290 nan 0.000 0.426 40 S N -0.212 115.587 115.700 0.165 0.000 2.568 40 S HA 0.453 4.923 4.470 -0.000 0.000 0.293 40 S C 0.446 175.124 174.600 0.131 0.000 1.089 40 S CA -0.551 57.702 58.200 0.089 0.000 0.945 40 S CB 1.636 64.840 63.200 0.005 0.000 1.077 40 S HN 0.376 nan 8.310 nan 0.000 0.485 41 T N 0.328 114.913 114.554 0.051 0.000 3.296 41 T HA 0.318 4.668 4.350 -0.000 0.000 0.285 41 T C -0.060 174.643 174.700 0.006 0.000 1.014 41 T CA -0.528 61.630 62.100 0.096 0.000 0.920 41 T CB -0.503 68.403 68.868 0.062 0.000 1.143 41 T HN 0.427 nan 8.240 nan 0.000 0.522 42 N N 1.736 120.342 118.700 -0.157 0.000 2.508 42 N HA 0.370 5.109 4.740 -0.000 0.000 0.253 42 N C 1.416 176.806 175.510 -0.200 0.000 1.145 42 N CA 0.184 53.140 53.050 -0.157 0.000 0.973 42 N CB 1.018 39.415 38.487 -0.151 0.000 1.305 42 N HN 0.470 nan 8.380 nan 0.000 0.506 43 A N 3.893 126.725 122.820 0.020 0.000 1.940 43 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 43 A C 1.864 179.537 177.584 0.148 0.000 1.176 43 A CA 1.291 53.426 52.037 0.162 0.000 0.631 43 A CB -0.274 18.799 19.000 0.122 0.000 0.814 43 A HN 0.756 nan 8.150 nan 0.000 0.446 44 E N -1.629 118.630 120.200 0.098 0.000 2.097 44 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 44 E C 1.912 178.644 176.600 0.219 0.000 1.000 44 E CA 1.630 58.112 56.400 0.136 0.000 0.804 44 E CB -0.339 29.416 29.700 0.091 0.000 0.740 44 E HN 0.791 nan 8.360 nan 0.000 0.454 45 Y N 0.628 120.924 120.300 -0.007 0.000 2.200 45 Y HA -0.199 4.351 4.550 -0.000 0.000 0.290 45 Y C 1.930 177.961 175.900 0.219 0.000 1.137 45 Y CA 1.037 59.166 58.100 0.047 0.000 1.163 45 Y CB -0.451 37.931 38.460 -0.130 0.000 0.988 45 Y HN -0.080 nan 8.280 nan 0.000 0.518 46 F N 0.053 120.064 119.950 0.101 0.000 2.095 46 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 46 F C 2.707 178.565 175.800 0.098 0.000 1.104 46 F CA 1.198 59.242 58.000 0.074 0.000 1.232 46 F CB -1.552 37.540 39.000 0.154 0.000 0.987 46 F HN 0.110 nan 8.300 nan 0.000 0.475 47 A N -0.550 122.469 122.820 0.331 0.000 1.892 47 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 47 A C 2.167 179.877 177.584 0.210 0.000 1.188 47 A CA 1.908 54.095 52.037 0.249 0.000 0.631 47 A CB -1.640 17.489 19.000 0.215 0.000 0.822 47 A HN 0.475 nan 8.150 nan 0.000 0.447 48 Y N 0.518 120.896 120.300 0.131 0.000 2.070 48 Y HA -0.292 4.257 4.550 -0.000 0.000 0.280 48 Y C 2.499 178.478 175.900 0.131 0.000 1.148 48 Y CA 2.380 60.583 58.100 0.173 0.000 1.125 48 Y CB -0.839 37.757 38.460 0.227 0.000 0.975 48 Y HN 0.456 nan 8.280 nan 0.000 0.492 49 Q N -0.554 119.161 119.800 -0.141 0.000 2.152 49 Q HA -0.260 4.080 4.340 -0.000 0.000 0.206 49 Q C 2.292 178.229 176.000 -0.106 0.000 0.985 49 Q CA 2.251 57.914 55.803 -0.233 0.000 0.863 49 Q CB -0.229 28.398 28.738 -0.185 0.000 0.904 49 Q HN 0.608 nan 8.270 nan 0.000 0.422 50 M N -0.276 119.330 119.600 0.010 0.000 2.193 50 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 50 M C 1.675 177.954 176.300 -0.035 0.000 1.071 50 M CA 1.170 56.520 55.300 0.084 0.000 1.140 50 M CB 0.032 32.785 32.600 0.255 0.000 1.369 50 M HN -0.033 nan 8.290 nan 0.000 0.423 51 K N -0.425 119.873 120.400 -0.170 0.000 2.504 51 K HA -0.017 4.303 4.320 -0.000 0.000 0.195 51 K C -0.265 175.927 176.600 -0.681 0.000 1.036 51 K CA 0.619 56.657 56.287 -0.416 0.000 0.984 51 K CB 0.064 32.271 32.500 -0.489 0.000 0.788 51 K HN 0.355 nan 8.250 nan 0.000 0.488 52 H N 0.169 119.141 119.070 -0.163 0.000 3.013 52 H HA 0.210 4.766 4.556 -0.000 0.000 0.326 52 H C -1.370 173.867 175.328 -0.152 0.000 0.973 52 H CA -0.708 55.227 56.048 -0.188 0.000 1.369 52 H CB 1.308 30.869 29.762 -0.335 0.000 1.598 52 H HN -0.024 nan 8.280 nan 0.000 0.518 53 D N 2.193 122.606 120.400 0.022 0.000 2.549 53 D HA 0.142 4.782 4.640 -0.000 0.000 0.251 53 D C 0.757 177.051 176.300 -0.011 0.000 1.153 53 D CA -0.404 53.607 54.000 0.019 0.000 0.861 53 D CB 1.817 42.658 40.800 0.069 0.000 1.207 53 D HN 0.374 nan 8.370 nan 0.000 0.543 54 T N 1.910 116.453 114.554 -0.018 0.000 2.833 54 T HA -0.069 4.281 4.350 -0.000 0.000 0.269 54 T C 1.790 176.431 174.700 -0.098 0.000 1.054 54 T CA 0.984 63.062 62.100 -0.036 0.000 1.135 54 T CB 0.390 69.252 68.868 -0.010 0.000 0.869 54 T HN 0.295 nan 8.240 nan 0.000 0.466 55 V N 0.161 119.967 119.914 -0.181 0.000 2.581 55 V HA 0.021 4.141 4.120 -0.000 0.000 0.240 55 V C 2.006 177.799 176.094 -0.501 0.000 1.054 55 V CA 0.929 63.008 62.300 -0.368 0.000 1.076 55 V CB -0.309 31.195 31.823 -0.532 0.000 0.748 55 V HN 0.489 nan 8.190 nan 0.000 0.474 56 H N 0.032 119.033 119.070 -0.116 0.000 2.575 56 H HA 0.411 4.967 4.556 -0.000 0.000 0.267 56 H C 1.406 176.613 175.328 -0.201 0.000 0.966 56 H CA 0.863 56.765 56.048 -0.244 0.000 1.165 56 H CB 0.436 30.009 29.762 -0.315 0.000 1.433 56 H HN 0.486 nan 8.280 nan 0.000 0.544 57 G N 1.415 110.179 108.800 -0.060 0.000 2.542 57 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.235 57 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.235 57 G C -0.274 174.600 174.900 -0.044 0.000 1.286 57 G CA -0.376 44.692 45.100 -0.053 0.000 0.904 57 G HN 0.354 nan 8.290 nan 0.000 0.577 58 R N 1.955 122.415 120.500 -0.067 0.000 2.459 58 R HA 0.589 4.929 4.340 -0.000 0.000 0.281 58 R C -1.568 174.632 176.300 -0.168 0.000 1.050 58 R CA -0.749 55.282 56.100 -0.115 0.000 1.055 58 R CB 0.783 31.023 30.300 -0.099 0.000 1.045 58 R HN 0.587 nan 8.270 nan 0.000 0.495 59 P HA 0.121 nan 4.420 nan 0.000 0.277 59 P C -0.862 176.126 177.300 -0.520 0.000 1.240 59 P CA -0.343 62.411 63.100 -0.575 0.000 0.798 59 P CB 0.916 31.890 31.700 -1.211 0.000 0.979 60 K N 1.333 121.505 120.400 -0.380 0.000 2.504 60 K HA 0.105 4.425 4.320 -0.000 0.000 0.199 60 K C 0.367 176.948 176.600 -0.032 0.000 1.028 60 K CA 0.266 56.483 56.287 -0.117 0.000 1.164 60 K CB -0.835 31.688 32.500 0.040 0.000 0.877 60 K HN 0.586 nan 8.250 nan 0.000 0.508 61 Y N -2.020 118.298 120.300 0.030 0.000 2.665 61 Y HA 0.521 5.071 4.550 -0.000 0.000 0.336 61 Y C 0.050 175.974 175.900 0.041 0.000 1.085 61 Y CA -1.705 56.414 58.100 0.032 0.000 1.096 61 Y CB 0.399 38.877 38.460 0.029 0.000 1.301 61 Y HN -0.097 nan 8.280 nan 0.000 0.493 62 T N 0.003 114.705 114.554 0.247 0.000 2.770 62 T HA 0.686 5.036 4.350 -0.000 0.000 0.297 62 T C -0.770 174.066 174.700 0.228 0.000 0.997 62 T CA -0.580 61.618 62.100 0.163 0.000 0.949 62 T CB 0.318 69.252 68.868 0.109 0.000 0.941 62 T HN 0.626 nan 8.240 nan 0.000 0.457 63 V N 3.251 123.296 119.914 0.218 0.000 2.713 63 V HA 0.742 4.861 4.120 -0.000 0.000 0.307 63 V C 0.117 176.304 176.094 0.155 0.000 1.052 63 V CA -0.714 61.725 62.300 0.231 0.000 0.967 63 V CB 1.539 33.531 31.823 0.282 0.000 1.019 63 V HN 1.059 nan 8.190 nan 0.000 0.459 64 E N 1.677 121.963 120.200 0.145 0.000 2.380 64 E HA 0.654 5.003 4.350 -0.000 0.000 0.281 64 E C -1.530 175.133 176.600 0.105 0.000 0.999 64 E CA -0.749 55.721 56.400 0.115 0.000 0.800 64 E CB 2.143 31.899 29.700 0.094 0.000 1.228 64 E HN 0.851 nan 8.360 nan 0.000 0.436 65 A N 2.786 125.665 122.820 0.099 0.000 2.276 65 A HA 0.681 5.001 4.320 -0.000 0.000 0.316 65 A C -0.284 177.337 177.584 0.062 0.000 1.229 65 A CA -0.317 51.772 52.037 0.086 0.000 0.851 65 A CB 0.725 19.785 19.000 0.099 0.000 1.165 65 A HN 0.563 nan 8.150 nan 0.000 0.513 66 V N -0.040 119.902 119.914 0.047 0.000 3.164 66 V HA 0.720 4.840 4.120 -0.000 0.000 0.313 66 V C -0.655 175.453 176.094 0.024 0.000 1.188 66 V CA -1.225 61.095 62.300 0.033 0.000 1.058 66 V CB 1.765 33.605 31.823 0.027 0.000 1.110 66 V HN 0.750 nan 8.190 nan 0.000 0.453 67 K N 1.016 121.427 120.400 0.017 0.000 2.206 67 K HA 0.436 4.756 4.320 -0.000 0.000 0.264 67 K C 1.110 177.714 176.600 0.006 0.000 0.967 67 K CA 0.186 56.480 56.287 0.011 0.000 0.844 67 K CB 1.866 34.372 32.500 0.010 0.000 1.099 67 K HN 0.916 nan 8.250 nan 0.000 0.441 68 S N 0.945 116.646 115.700 0.001 0.000 2.382 68 S HA -0.089 4.381 4.470 -0.000 0.000 0.228 68 S C 0.643 175.243 174.600 -0.001 0.000 1.027 68 S CA 0.589 58.787 58.200 -0.003 0.000 0.991 68 S CB 0.046 63.242 63.200 -0.007 0.000 0.823 68 S HN 0.391 nan 8.310 nan 0.000 0.469 69 S N 2.350 118.051 115.700 0.000 0.000 2.614 69 S HA 0.461 4.931 4.470 -0.000 0.000 0.288 69 S C -2.416 172.186 174.600 0.002 0.000 1.137 69 S CA -1.245 56.955 58.200 0.001 0.000 0.992 69 S CB 2.259 65.459 63.200 -0.001 0.000 1.026 69 S HN 0.169 nan 8.310 nan 0.000 0.486 70 P HA -0.078 nan 4.420 nan 0.000 0.231 70 P C 0.706 178.008 177.300 0.003 0.000 1.154 70 P CA 0.844 63.947 63.100 0.004 0.000 0.762 70 P CB -0.040 31.663 31.700 0.005 0.000 0.790 71 S N -0.225 115.476 115.700 0.001 0.000 2.406 71 S HA -0.001 4.469 4.470 -0.000 0.000 0.224 71 S C 1.266 175.866 174.600 -0.001 0.000 1.030 71 S CA 0.259 58.459 58.200 -0.000 0.000 0.958 71 S CB -0.948 62.252 63.200 -0.001 0.000 0.811 71 S HN 0.201 nan 8.310 nan 0.000 0.489 72 V N 2.923 122.837 119.914 -0.000 0.000 2.673 72 V HA 0.164 4.284 4.120 -0.000 0.000 0.303 72 V C 1.602 177.696 176.094 -0.000 0.000 1.046 72 V CA -0.441 61.858 62.300 -0.001 0.000 1.126 72 V CB 0.568 32.391 31.823 -0.000 0.000 0.934 72 V HN 0.342 nan 8.190 nan 0.000 0.487 73 E N 4.003 124.202 120.200 -0.003 0.000 2.028 73 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 73 E C 0.970 177.569 176.600 -0.003 0.000 0.988 73 E CA 1.709 58.107 56.400 -0.004 0.000 0.799 73 E CB -0.962 28.733 29.700 -0.008 0.000 0.755 73 E HN 1.022 nan 8.360 nan 0.000 0.447 74 T N -1.588 112.964 114.554 -0.004 0.000 2.856 74 T HA 0.749 5.099 4.350 -0.000 0.000 0.283 74 T C 0.079 174.782 174.700 0.005 0.000 1.008 74 T CA -0.457 61.642 62.100 -0.002 0.000 0.997 74 T CB 1.971 70.832 68.868 -0.011 0.000 0.992 74 T HN 0.404 nan 8.240 nan 0.000 0.454 75 A N 2.551 125.379 122.820 0.014 0.000 2.586 75 A HA 0.342 4.662 4.320 -0.000 0.000 0.231 75 A C 0.952 178.550 177.584 0.023 0.000 1.055 75 A CA 0.322 52.372 52.037 0.023 0.000 0.756 75 A CB -0.192 18.832 19.000 0.039 0.000 0.988 75 A HN 1.024 nan 8.150 nan 0.000 0.509 76 D N -0.100 120.314 120.400 0.023 0.000 2.602 76 D HA 0.286 4.926 4.640 -0.000 0.000 0.265 76 D C -0.550 175.762 176.300 0.019 0.000 1.454 76 D CA 0.043 54.058 54.000 0.025 0.000 0.795 76 D CB -0.515 40.292 40.800 0.012 0.000 1.140 76 D HN 0.226 nan 8.370 nan 0.000 0.486 77 V N 0.495 120.420 119.914 0.019 0.000 2.971 77 V HA 0.463 4.583 4.120 -0.000 0.000 0.309 77 V C -1.035 175.064 176.094 0.007 0.000 1.130 77 V CA -0.891 61.406 62.300 -0.006 0.000 0.964 77 V CB 2.475 34.289 31.823 -0.015 0.000 1.029 77 V HN 0.005 nan 8.190 nan 0.000 0.427 78 L N 3.086 124.292 121.223 -0.029 0.000 2.331 78 L HA 0.743 5.083 4.340 -0.000 0.000 0.275 78 L C -0.415 176.459 176.870 0.007 0.000 1.022 78 L CA -0.228 54.608 54.840 -0.007 0.000 0.812 78 L CB 2.070 44.075 42.059 -0.089 0.000 1.257 78 L HN 0.468 nan 8.230 nan 0.000 0.435 79 V N 4.257 124.208 119.914 0.062 0.000 2.385 79 V HA 0.371 4.491 4.120 -0.000 0.000 0.277 79 V C -0.537 175.637 176.094 0.135 0.000 1.012 79 V CA -0.700 61.645 62.300 0.075 0.000 0.832 79 V CB 1.576 33.437 31.823 0.062 0.000 1.028 79 V HN 0.420 nan 8.190 nan 0.000 0.436 80 V N 4.296 124.316 119.914 0.177 0.000 2.439 80 V HA 0.399 4.519 4.120 -0.000 0.000 0.282 80 V C 1.028 177.215 176.094 0.156 0.000 1.039 80 V CA -0.732 61.689 62.300 0.201 0.000 0.913 80 V CB 1.315 33.275 31.823 0.228 0.000 0.983 80 V HN 0.939 nan 8.190 nan 0.000 0.460 81 N N 3.921 122.707 118.700 0.144 0.000 2.677 81 N HA -0.283 4.456 4.740 -0.000 0.000 0.249 81 N C 1.236 176.807 175.510 0.103 0.000 1.073 81 N CA 1.549 54.665 53.050 0.110 0.000 0.737 81 N CB -0.865 37.665 38.487 0.071 0.000 0.999 81 N HN 1.413 nan 8.380 nan 0.000 0.543 82 G N -0.991 107.876 108.800 0.111 0.000 2.527 82 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.218 82 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.218 82 G C 0.012 174.984 174.900 0.120 0.000 1.177 82 G CA 0.487 45.647 45.100 0.099 0.000 0.695 82 G HN 0.771 nan 8.290 nan 0.000 0.517 83 H N 2.743 121.836 119.070 0.039 0.000 3.115 83 H HA 0.474 5.030 4.556 -0.000 0.000 0.324 83 H C 0.945 176.304 175.328 0.052 0.000 1.007 83 H CA 0.759 56.830 56.048 0.039 0.000 1.385 83 H CB 0.260 30.042 29.762 0.032 0.000 1.351 83 H HN 0.483 nan 8.280 nan 0.000 0.592 84 R N 4.393 124.657 120.500 -0.393 0.000 2.368 84 R HA 0.375 4.715 4.340 -0.000 0.000 0.302 84 R C -0.690 175.397 176.300 -0.355 0.000 1.002 84 R CA -0.884 55.056 56.100 -0.267 0.000 0.929 84 R CB 0.961 31.163 30.300 -0.163 0.000 1.073 84 R HN 0.476 nan 8.270 nan 0.000 0.464 85 I N 2.716 123.173 120.570 -0.189 0.000 2.465 85 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 85 I C -0.101 175.932 176.117 -0.140 0.000 1.014 85 I CA -0.599 60.599 61.300 -0.169 0.000 1.093 85 I CB 1.690 39.575 38.000 -0.191 0.000 1.267 85 I HN 0.135 nan 8.210 nan 0.000 0.431 86 K N 3.911 124.243 120.400 -0.113 0.000 2.276 86 K HA 0.334 4.654 4.320 -0.000 0.000 0.283 86 K C -0.959 175.575 176.600 -0.109 0.000 1.044 86 K CA -0.295 55.942 56.287 -0.083 0.000 0.944 86 K CB 1.137 33.608 32.500 -0.048 0.000 1.012 86 K HN 0.620 nan 8.250 nan 0.000 0.472 87 C N 4.373 123.630 119.300 -0.071 0.000 2.138 87 C HA 0.196 4.656 4.460 -0.000 0.000 0.398 87 C C 0.625 175.607 174.990 -0.015 0.000 1.029 87 C CA -1.040 57.950 59.018 -0.046 0.000 1.426 87 C CB -1.116 26.667 27.740 0.072 0.000 1.652 87 C HN 0.367 nan 8.230 nan 0.000 0.486 88 V N 3.223 123.109 119.914 -0.047 0.000 2.715 88 V HA 0.104 4.224 4.120 -0.000 0.000 0.299 88 V C 0.505 176.588 176.094 -0.019 0.000 1.054 88 V CA -0.027 62.242 62.300 -0.052 0.000 1.077 88 V CB 0.714 32.470 31.823 -0.112 0.000 0.972 88 V HN 0.682 nan 8.190 nan 0.000 0.484 89 K N 3.745 124.131 120.400 -0.023 0.000 2.326 89 K HA 0.486 4.806 4.320 -0.000 0.000 0.275 89 K C 0.064 176.661 176.600 -0.005 0.000 1.018 89 K CA 0.245 56.534 56.287 0.003 0.000 0.962 89 K CB 0.749 33.245 32.500 -0.007 0.000 0.953 89 K HN 0.861 nan 8.250 nan 0.000 0.475 90 A N 4.076 126.920 122.820 0.040 0.000 2.407 90 A HA 0.276 4.596 4.320 -0.000 0.000 0.248 90 A C -0.564 177.039 177.584 0.033 0.000 1.082 90 A CA -0.268 51.804 52.037 0.057 0.000 0.785 90 A CB 0.287 19.354 19.000 0.111 0.000 1.020 90 A HN 0.700 nan 8.150 nan 0.000 0.489 91 Q N 0.287 120.104 119.800 0.028 0.000 2.399 91 Q HA 0.384 4.724 4.340 -0.000 0.000 0.276 91 Q C 0.749 176.784 176.000 0.057 0.000 1.098 91 Q CA -0.761 55.046 55.803 0.006 0.000 0.827 91 Q CB 1.721 30.421 28.738 -0.064 0.000 1.386 91 Q HN 0.850 nan 8.270 nan 0.000 0.443 92 R N 0.416 120.943 120.500 0.044 0.000 2.057 92 R HA -0.031 4.309 4.340 -0.000 0.000 0.229 92 R C 0.478 176.815 176.300 0.061 0.000 1.136 92 R CA 0.918 57.072 56.100 0.090 0.000 0.952 92 R CB -0.026 30.310 30.300 0.060 0.000 0.848 92 R HN 0.489 nan 8.270 nan 0.000 0.430 93 N N 0.790 119.463 118.700 -0.045 0.000 2.425 93 N HA 0.114 4.854 4.740 -0.000 0.000 0.268 93 N C -2.183 173.168 175.510 -0.266 0.000 0.991 93 N CA -1.990 50.968 53.050 -0.153 0.000 0.931 93 N CB 1.744 40.171 38.487 -0.101 0.000 1.130 93 N HN -0.273 nan 8.380 nan 0.000 0.493 94 P HA -0.201 nan 4.420 nan 0.000 0.217 94 P C 0.629 177.743 177.300 -0.310 0.000 1.151 94 P CA 1.630 64.375 63.100 -0.592 0.000 0.849 94 P CB 0.111 31.127 31.700 -1.139 0.000 0.787 95 A N -0.611 122.070 122.820 -0.233 0.000 2.125 95 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 95 A C 1.544 179.062 177.584 -0.110 0.000 1.156 95 A CA 1.599 53.565 52.037 -0.119 0.000 0.671 95 A CB -1.047 17.898 19.000 -0.092 0.000 0.794 95 A HN 0.136 nan 8.150 nan 0.000 0.459 96 D N -0.382 119.932 120.400 -0.142 0.000 2.325 96 D HA 0.182 4.822 4.640 -0.000 0.000 0.225 96 D C -0.004 176.184 176.300 -0.186 0.000 1.096 96 D CA 0.202 54.125 54.000 -0.129 0.000 0.844 96 D CB 0.082 40.820 40.800 -0.103 0.000 0.925 96 D HN 0.392 nan 8.370 nan 0.000 0.513 97 L N 2.236 123.295 121.223 -0.274 0.000 2.292 97 L HA 0.240 4.580 4.340 -0.000 0.000 0.284 97 L C -1.603 174.997 176.870 -0.450 0.000 1.065 97 L CA -1.697 52.843 54.840 -0.500 0.000 0.806 97 L CB 1.412 42.929 42.059 -0.905 0.000 1.175 97 L HN -0.284 nan 8.230 nan 0.000 0.431 98 P HA -0.069 nan 4.420 nan 0.000 0.269 98 P C 0.693 177.950 177.300 -0.072 0.000 1.601 98 P CA 0.198 63.189 63.100 -0.181 0.000 0.831 98 P CB -0.190 31.425 31.700 -0.141 0.000 1.688 99 W N 0.888 122.197 121.300 0.015 0.000 2.318 99 W HA -0.155 4.505 4.660 -0.000 0.000 0.313 99 W C 2.588 179.109 176.519 0.003 0.000 1.221 99 W CA 0.953 58.306 57.345 0.014 0.000 1.266 99 W CB -1.200 28.275 29.460 0.025 0.000 1.150 99 W HN 0.133 nan 8.180 nan 0.000 0.496 100 G N 0.340 109.281 108.800 0.235 0.000 2.418 100 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 100 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 100 G C 1.388 176.341 174.900 0.087 0.000 1.158 100 G CA 1.242 46.418 45.100 0.127 0.000 0.771 100 G HN 0.260 nan 8.290 nan 0.000 0.545 101 K N 0.058 120.496 120.400 0.064 0.000 2.211 101 K HA 0.120 4.440 4.320 -0.000 0.000 0.203 101 K C 2.092 178.721 176.600 0.048 0.000 1.050 101 K CA 0.665 56.973 56.287 0.036 0.000 0.945 101 K CB -0.194 32.309 32.500 0.006 0.000 0.732 101 K HN 0.362 nan 8.250 nan 0.000 0.451 102 L N -0.296 120.977 121.223 0.082 0.000 2.529 102 L HA 0.202 4.542 4.340 -0.000 0.000 0.223 102 L C 0.889 177.826 176.870 0.112 0.000 1.113 102 L CA 0.382 55.279 54.840 0.096 0.000 0.861 102 L CB 0.341 42.480 42.059 0.134 0.000 1.012 102 L HN 0.505 nan 8.230 nan 0.000 0.461 103 G N 0.938 109.808 108.800 0.116 0.000 2.212 103 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.255 103 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.255 103 G C -0.097 174.864 174.900 0.102 0.000 1.062 103 G CA -0.057 45.099 45.100 0.093 0.000 0.815 103 G HN 0.080 nan 8.290 nan 0.000 0.497 104 V N 0.649 120.648 119.914 0.142 0.000 2.383 104 V HA 0.363 4.483 4.120 -0.000 0.000 0.275 104 V C 0.800 176.869 176.094 -0.041 0.000 1.036 104 V CA -0.083 62.259 62.300 0.071 0.000 0.889 104 V CB 1.560 33.453 31.823 0.116 0.000 0.985 104 V HN 0.310 nan 8.190 nan 0.000 0.459 105 D N 2.451 122.818 120.400 -0.055 0.000 2.369 105 D HA 0.057 4.697 4.640 -0.000 0.000 0.231 105 D C -0.089 175.981 176.300 -0.383 0.000 0.967 105 D CA 1.171 55.066 54.000 -0.174 0.000 0.905 105 D CB 0.316 41.068 40.800 -0.080 0.000 1.044 105 D HN 0.523 nan 8.370 nan 0.000 0.487 106 Y N 0.956 121.139 120.300 -0.194 0.000 2.335 106 Y HA 0.397 4.947 4.550 -0.000 0.000 0.339 106 Y C 0.023 175.696 175.900 -0.378 0.000 0.987 106 Y CA -0.692 57.271 58.100 -0.228 0.000 1.140 106 Y CB 1.734 40.102 38.460 -0.154 0.000 1.173 106 Y HN -0.365 nan 8.280 nan 0.000 0.486 107 V N 5.827 125.507 119.914 -0.390 0.000 2.370 107 V HA 0.324 4.444 4.120 -0.000 0.000 0.283 107 V C 0.055 175.935 176.094 -0.357 0.000 1.023 107 V CA -0.870 61.051 62.300 -0.630 0.000 0.857 107 V CB 1.299 32.465 31.823 -1.094 0.000 0.985 107 V HN 0.619 nan 8.190 nan 0.000 0.443 108 I N 4.179 124.601 120.570 -0.246 0.000 2.291 108 I HA 0.235 4.405 4.170 -0.000 0.000 0.292 108 I C 0.359 176.442 176.117 -0.056 0.000 1.064 108 I CA -0.279 60.955 61.300 -0.111 0.000 1.269 108 I CB 0.931 38.898 38.000 -0.054 0.000 1.418 108 I HN 0.587 nan 8.210 nan 0.000 0.485 109 E N 5.736 125.923 120.200 -0.022 0.000 1.941 109 E HA 0.099 4.449 4.350 -0.000 0.000 0.275 109 E C 0.205 176.899 176.600 0.156 0.000 1.113 109 E CA -0.259 56.210 56.400 0.115 0.000 0.878 109 E CB 0.372 30.189 29.700 0.195 0.000 1.070 109 E HN 0.540 nan 8.360 nan 0.000 0.399 110 S N 1.352 117.152 115.700 0.168 0.000 2.711 110 S HA 0.047 4.517 4.470 -0.000 0.000 0.247 110 S C 0.986 175.675 174.600 0.148 0.000 1.079 110 S CA 0.030 58.317 58.200 0.146 0.000 1.050 110 S CB -0.084 63.186 63.200 0.117 0.000 0.885 110 S HN 0.410 nan 8.310 nan 0.000 0.498 111 T N -2.581 112.076 114.554 0.171 0.000 3.051 111 T HA 0.399 4.749 4.350 -0.000 0.000 0.255 111 T C 1.790 176.496 174.700 0.010 0.000 1.085 111 T CA 0.874 63.041 62.100 0.110 0.000 1.109 111 T CB -0.546 68.400 68.868 0.130 0.000 0.921 111 T HN 1.348 nan 8.240 nan 0.000 0.488 112 G N 1.395 110.204 108.800 0.015 0.000 2.148 112 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.254 112 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.254 112 G C 0.550 175.369 174.900 -0.135 0.000 0.981 112 G CA 0.496 45.582 45.100 -0.022 0.000 0.670 112 G HN 0.591 nan 8.290 nan 0.000 0.528 113 L N -1.284 119.723 121.223 -0.359 0.000 2.766 113 L HA 0.461 4.801 4.340 -0.000 0.000 0.242 113 L C 0.330 176.684 176.870 -0.860 0.000 1.136 113 L CA -0.020 54.431 54.840 -0.648 0.000 0.933 113 L CB 0.211 41.737 42.059 -0.888 0.000 1.241 113 L HN 0.142 nan 8.230 nan 0.000 0.522 114 F N -0.894 119.112 119.950 0.094 0.000 2.619 114 F HA 0.141 4.668 4.527 -0.000 0.000 0.382 114 F C 1.419 177.276 175.800 0.094 0.000 1.466 114 F CA -0.816 57.240 58.000 0.094 0.000 1.137 114 F CB -0.126 38.950 39.000 0.127 0.000 1.205 114 F HN -0.151 nan 8.300 nan 0.000 0.525 115 T N -3.804 110.841 114.554 0.152 0.000 3.380 115 T HA 0.097 4.446 4.350 -0.000 0.000 0.250 115 T C -0.099 174.666 174.700 0.109 0.000 1.082 115 T CA -0.046 62.124 62.100 0.116 0.000 0.968 115 T CB -0.396 68.510 68.868 0.062 0.000 1.027 115 T HN 0.141 nan 8.240 nan 0.000 0.575 116 D N 0.517 121.002 120.400 0.141 0.000 2.425 116 D HA 0.353 4.993 4.640 -0.000 0.000 0.240 116 D C 1.090 177.459 176.300 0.116 0.000 1.080 116 D CA -0.776 53.291 54.000 0.112 0.000 0.836 116 D CB 1.774 42.637 40.800 0.106 0.000 1.125 116 D HN -0.058 nan 8.370 nan 0.000 0.525 117 K N 3.081 123.535 120.400 0.091 0.000 2.148 117 K HA -0.238 4.082 4.320 -0.000 0.000 0.213 117 K C 1.153 177.804 176.600 0.084 0.000 1.050 117 K CA 1.869 58.208 56.287 0.087 0.000 0.932 117 K CB -0.362 32.180 32.500 0.070 0.000 0.717 117 K HN 0.504 nan 8.250 nan 0.000 0.462 118 L N 0.729 121.996 121.223 0.073 0.000 2.007 118 L HA -0.051 4.289 4.340 -0.000 0.000 0.205 118 L C 2.271 179.170 176.870 0.049 0.000 1.073 118 L CA 1.915 56.789 54.840 0.057 0.000 0.744 118 L CB -0.707 41.382 42.059 0.049 0.000 0.898 118 L HN 0.116 nan 8.230 nan 0.000 0.435 119 K N -0.145 120.297 120.400 0.070 0.000 2.063 119 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 119 K C 2.136 178.726 176.600 -0.016 0.000 1.048 119 K CA 1.471 57.788 56.287 0.051 0.000 0.928 119 K CB -0.502 32.109 32.500 0.185 0.000 0.713 119 K HN 0.325 nan 8.250 nan 0.000 0.442 120 A N 1.715 124.586 122.820 0.086 0.000 1.972 120 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 120 A C 1.719 179.359 177.584 0.093 0.000 1.169 120 A CA 1.408 53.523 52.037 0.130 0.000 0.635 120 A CB -0.351 18.767 19.000 0.198 0.000 0.810 120 A HN 0.329 nan 8.150 nan 0.000 0.446 121 E N -0.499 119.735 120.200 0.055 0.000 2.409 121 E HA -0.060 4.290 4.350 -0.000 0.000 0.198 121 E C 1.905 178.507 176.600 0.004 0.000 1.024 121 E CA 0.308 56.738 56.400 0.050 0.000 0.861 121 E CB -0.280 29.448 29.700 0.046 0.000 0.788 121 E HN 0.653 nan 8.360 nan 0.000 0.521 122 G N 0.943 109.690 108.800 -0.088 0.000 2.450 122 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 122 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 122 G C 1.238 176.081 174.900 -0.095 0.000 1.130 122 G CA 0.617 45.626 45.100 -0.152 0.000 0.760 122 G HN 0.324 nan 8.290 nan 0.000 0.557 123 H N 0.458 119.568 119.070 0.065 0.000 2.353 123 H HA 0.017 4.572 4.556 -0.000 0.000 0.300 123 H C 2.698 178.131 175.328 0.175 0.000 1.090 123 H CA 1.132 57.316 56.048 0.227 0.000 1.327 123 H CB -0.104 29.738 29.762 0.133 0.000 1.383 123 H HN 0.361 nan 8.280 nan 0.000 0.508 124 I N 0.836 121.504 120.570 0.163 0.000 2.252 124 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 124 I C 2.025 178.178 176.117 0.059 0.000 1.102 124 I CA 1.170 62.510 61.300 0.066 0.000 1.385 124 I CB -0.200 37.802 38.000 0.003 0.000 1.064 124 I HN 0.093 nan 8.210 nan 0.000 0.414 125 K N 0.836 121.262 120.400 0.043 0.000 2.574 125 K HA -0.023 4.297 4.320 -0.000 0.000 0.193 125 K C 1.628 178.250 176.600 0.038 0.000 1.035 125 K CA 0.783 57.082 56.287 0.019 0.000 0.982 125 K CB -0.097 32.398 32.500 -0.008 0.000 0.795 125 K HN 0.422 nan 8.250 nan 0.000 0.491 126 G N -0.516 108.348 108.800 0.106 0.000 3.159 126 G HA2 0.209 4.169 3.960 -0.000 0.000 0.232 126 G HA3 0.209 4.169 3.960 -0.000 0.000 0.232 126 G C 0.782 175.793 174.900 0.186 0.000 1.116 126 G CA 0.317 45.490 45.100 0.121 0.000 0.767 126 G HN 0.343 nan 8.290 nan 0.000 0.547 127 G N -1.281 107.626 108.800 0.178 0.000 2.260 127 G HA2 0.214 4.174 3.960 -0.000 0.000 0.179 127 G HA3 0.214 4.174 3.960 -0.000 0.000 0.179 127 G C 0.500 175.478 174.900 0.129 0.000 1.002 127 G CA 0.065 45.257 45.100 0.153 0.000 0.677 127 G HN 1.125 nan 8.290 nan 0.000 0.486 128 A N 0.258 123.156 122.820 0.131 0.000 2.351 128 A HA 0.755 5.075 4.320 -0.000 0.000 0.257 128 A C 1.132 178.652 177.584 -0.107 0.000 1.087 128 A CA 1.075 53.071 52.037 -0.068 0.000 0.798 128 A CB 0.903 19.790 19.000 -0.188 0.000 1.033 128 A HN 0.396 nan 8.150 nan 0.000 0.488 129 K N -0.223 120.050 120.400 -0.212 0.000 2.287 129 K HA 0.123 4.443 4.320 -0.000 0.000 0.199 129 K C -0.158 176.303 176.600 -0.233 0.000 1.061 129 K CA 0.654 56.804 56.287 -0.229 0.000 0.976 129 K CB 0.120 32.445 32.500 -0.291 0.000 0.898 129 K HN 0.559 nan 8.250 nan 0.000 0.492 130 K N 0.889 121.081 120.400 -0.346 0.000 2.469 130 K HA 0.375 4.694 4.320 -0.000 0.000 0.254 130 K C -1.445 175.059 176.600 -0.160 0.000 0.939 130 K CA -0.788 55.370 56.287 -0.216 0.000 0.812 130 K CB 2.595 34.887 32.500 -0.347 0.000 1.301 130 K HN -0.151 nan 8.250 nan 0.000 0.433 131 V N 1.705 121.596 119.914 -0.038 0.000 2.482 131 V HA 0.320 4.440 4.120 -0.000 0.000 0.295 131 V C -0.582 175.511 176.094 -0.002 0.000 1.026 131 V CA -0.992 61.279 62.300 -0.047 0.000 0.856 131 V CB 2.019 33.856 31.823 0.024 0.000 1.001 131 V HN 0.435 nan 8.190 nan 0.000 0.424 132 V N 6.226 126.123 119.914 -0.028 0.000 2.394 132 V HA 0.481 4.601 4.120 -0.000 0.000 0.282 132 V C 0.016 176.112 176.094 0.003 0.000 1.031 132 V CA -0.382 61.907 62.300 -0.020 0.000 0.881 132 V CB 1.709 33.502 31.823 -0.050 0.000 0.982 132 V HN 0.678 nan 8.190 nan 0.000 0.451 133 I N 4.368 124.959 120.570 0.036 0.000 2.304 133 I HA 0.207 4.377 4.170 -0.000 0.000 0.291 133 I C 0.995 177.168 176.117 0.093 0.000 1.018 133 I CA -0.106 61.241 61.300 0.079 0.000 1.260 133 I CB 1.725 39.785 38.000 0.100 0.000 1.390 133 I HN 0.714 nan 8.210 nan 0.000 0.475 134 S N 5.023 120.792 115.700 0.115 0.000 3.122 134 S HA 0.606 5.076 4.470 -0.000 0.000 0.249 134 S C 0.138 174.927 174.600 0.315 0.000 1.334 134 S CA -0.352 57.968 58.200 0.200 0.000 1.251 134 S CB -0.374 62.916 63.200 0.150 0.000 1.034 134 S HN 0.778 nan 8.310 nan 0.000 0.478 135 A N 0.641 123.596 122.820 0.225 0.000 2.522 135 A HA 0.687 5.007 4.320 -0.000 0.000 0.291 135 A C -3.403 174.228 177.584 0.080 0.000 1.039 135 A CA -1.458 50.653 52.037 0.123 0.000 0.643 135 A CB -0.072 18.977 19.000 0.081 0.000 1.310 135 A HN 0.279 nan 8.150 nan 0.000 0.436 136 P HA 0.430 nan 4.420 nan 0.000 0.268 136 P C -0.426 176.894 177.300 0.033 0.000 1.204 136 P CA 0.557 63.669 63.100 0.020 0.000 0.768 136 P CB 0.962 32.659 31.700 -0.006 0.000 0.842 137 A N 2.489 125.329 122.820 0.033 0.000 2.356 137 A HA 0.722 5.042 4.320 -0.000 0.000 0.323 137 A C 0.167 177.771 177.584 0.033 0.000 1.119 137 A CA -0.260 51.803 52.037 0.044 0.000 0.790 137 A CB 0.952 19.984 19.000 0.053 0.000 1.273 137 A HN 0.531 nan 8.150 nan 0.000 0.452 138 S N -0.179 115.545 115.700 0.041 0.000 2.753 138 S HA 0.745 5.215 4.470 -0.000 0.000 0.302 138 S C 0.982 175.606 174.600 0.041 0.000 1.104 138 S CA 0.013 58.233 58.200 0.034 0.000 0.968 138 S CB 0.650 63.870 63.200 0.033 0.000 1.278 138 S HN 2.584 nan 8.310 nan 0.000 0.549 139 G N -0.416 108.407 108.800 0.038 0.000 2.166 139 G HA2 0.179 4.139 3.960 -0.000 0.000 0.260 139 G HA3 0.179 4.139 3.960 -0.000 0.000 0.260 139 G C 1.139 176.063 174.900 0.039 0.000 0.986 139 G CA 0.549 45.674 45.100 0.041 0.000 0.683 139 G HN 2.376 nan 8.290 nan 0.000 0.527 140 G N -1.505 107.313 108.800 0.031 0.000 2.289 140 G HA2 0.268 4.228 3.960 -0.000 0.000 0.280 140 G HA3 0.268 4.228 3.960 -0.000 0.000 0.280 140 G C 0.486 175.403 174.900 0.028 0.000 1.089 140 G CA 0.970 46.086 45.100 0.026 0.000 0.939 140 G HN 2.248 nan 8.290 nan 0.000 0.499 141 A N -0.371 122.464 122.820 0.025 0.000 2.316 141 A HA 0.777 5.097 4.320 -0.000 0.000 0.284 141 A C 0.617 178.185 177.584 -0.026 0.000 1.115 141 A CA -0.165 51.886 52.037 0.022 0.000 0.812 141 A CB 0.729 19.753 19.000 0.040 0.000 1.064 141 A HN 0.826 nan 8.150 nan 0.000 0.489 142 K N 1.673 122.026 120.400 -0.079 0.000 2.382 142 K HA 0.208 4.528 4.320 -0.000 0.000 0.286 142 K C -0.378 176.142 176.600 -0.134 0.000 1.062 142 K CA 0.669 56.833 56.287 -0.206 0.000 1.000 142 K CB -0.426 31.731 32.500 -0.572 0.000 0.954 142 K HN 0.574 nan 8.250 nan 0.000 0.470 143 T N 5.893 120.384 114.554 -0.104 0.000 2.771 143 T HA 0.482 4.832 4.350 -0.000 0.000 0.291 143 T C 0.105 174.751 174.700 -0.090 0.000 0.954 143 T CA -0.417 61.641 62.100 -0.071 0.000 1.045 143 T CB 0.262 69.104 68.868 -0.044 0.000 0.917 143 T HN 0.460 nan 8.240 nan 0.000 0.484 144 I N 2.219 122.737 120.570 -0.087 0.000 2.828 144 I HA 0.507 4.677 4.170 -0.000 0.000 0.302 144 I C -0.829 175.232 176.117 -0.094 0.000 1.101 144 I CA -1.212 60.023 61.300 -0.108 0.000 1.031 144 I CB 2.572 40.490 38.000 -0.136 0.000 1.231 144 I HN 0.254 nan 8.210 nan 0.000 0.427 145 V N 5.837 125.686 119.914 -0.109 0.000 2.380 145 V HA 0.248 4.368 4.120 -0.000 0.000 0.272 145 V C 0.132 176.145 176.094 -0.135 0.000 1.011 145 V CA -0.733 61.509 62.300 -0.097 0.000 0.826 145 V CB 1.179 32.955 31.823 -0.079 0.000 1.040 145 V HN 0.616 nan 8.190 nan 0.000 0.441 146 M N 3.225 122.733 119.600 -0.154 0.000 2.301 146 M HA 0.067 4.547 4.480 -0.000 0.000 0.404 146 M C 1.432 177.644 176.300 -0.146 0.000 1.497 146 M CA 1.696 56.885 55.300 -0.185 0.000 0.867 146 M CB -1.216 31.286 32.600 -0.162 0.000 2.037 146 M HN 1.034 nan 8.290 nan 0.000 0.496 147 G N 2.536 111.243 108.800 -0.155 0.000 2.179 147 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.220 147 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.220 147 G C 0.419 175.201 174.900 -0.198 0.000 0.990 147 G CA 0.038 45.066 45.100 -0.121 0.000 0.646 147 G HN 0.570 nan 8.290 nan 0.000 0.517 148 V N 0.011 119.786 119.914 -0.232 0.000 3.177 148 V HA 0.259 4.379 4.120 -0.000 0.000 0.220 148 V C 1.071 177.079 176.094 -0.144 0.000 1.395 148 V CA 1.316 63.379 62.300 -0.395 0.000 1.317 148 V CB 0.649 32.288 31.823 -0.306 0.000 1.148 148 V HN 0.687 nan 8.190 nan 0.000 0.499 149 N N 0.432 119.078 118.700 -0.091 0.000 2.471 149 N HA -0.005 4.735 4.740 -0.000 0.000 0.270 149 N C 1.191 176.564 175.510 -0.229 0.000 1.490 149 N CA 0.037 53.016 53.050 -0.118 0.000 0.850 149 N CB 0.108 38.510 38.487 -0.142 0.000 1.411 149 N HN 0.494 nan 8.380 nan 0.000 0.488 150 Q N 1.163 120.855 119.800 -0.181 0.000 2.224 150 Q HA -0.186 4.154 4.340 -0.000 0.000 0.203 150 Q C 1.344 177.296 176.000 -0.081 0.000 0.970 150 Q CA 1.226 56.822 55.803 -0.345 0.000 0.865 150 Q CB -1.054 27.144 28.738 -0.901 0.000 0.922 150 Q HN 0.680 nan 8.270 nan 0.000 0.445 151 H N 1.084 120.172 119.070 0.030 0.000 2.489 151 H HA 0.017 4.573 4.556 -0.000 0.000 0.293 151 H C 0.448 175.891 175.328 0.191 0.000 1.066 151 H CA 1.237 57.398 56.048 0.188 0.000 1.305 151 H CB -0.238 29.593 29.762 0.114 0.000 1.386 151 H HN 0.469 nan 8.280 nan 0.000 0.551 152 E N 0.300 120.245 120.200 -0.424 0.000 2.463 152 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 152 E C -0.511 176.176 176.600 0.145 0.000 1.083 152 E CA -0.342 55.944 56.400 -0.189 0.000 0.872 152 E CB -0.153 29.370 29.700 -0.294 0.000 0.966 152 E HN 0.379 nan 8.360 nan 0.000 0.491 153 Y N 1.682 122.058 120.300 0.126 0.000 2.365 153 Y HA 0.140 4.690 4.550 -0.000 0.000 0.340 153 Y C -0.247 175.787 175.900 0.223 0.000 1.016 153 Y CA -1.162 57.111 58.100 0.288 0.000 1.196 153 Y CB 1.101 39.745 38.460 0.307 0.000 1.167 153 Y HN -0.265 nan 8.280 nan 0.000 0.509 154 S N 8.793 124.218 115.700 -0.458 0.000 2.423 154 S HA 0.348 4.817 4.470 -0.000 0.000 0.317 154 S C -1.813 172.162 174.600 -1.042 0.000 1.065 154 S CA -1.729 55.996 58.200 -0.792 0.000 1.111 154 S CB 0.839 63.517 63.200 -0.870 0.000 0.968 154 S HN 0.630 nan 8.310 nan 0.000 0.474 155 P HA -0.096 nan 4.420 nan 0.000 0.218 155 P C 0.921 178.053 177.300 -0.280 0.000 1.146 155 P CA 1.213 64.019 63.100 -0.490 0.000 0.813 155 P CB 0.217 31.786 31.700 -0.218 0.000 0.778 156 A N -1.949 120.688 122.820 -0.304 0.000 2.063 156 A HA 0.078 4.397 4.320 -0.000 0.000 0.211 156 A C 2.102 179.513 177.584 -0.288 0.000 1.177 156 A CA 1.076 53.016 52.037 -0.162 0.000 0.759 156 A CB -0.562 18.369 19.000 -0.116 0.000 0.857 156 A HN 0.078 nan 8.150 nan 0.000 0.468 157 S N -0.684 114.703 115.700 -0.522 0.000 2.475 157 S HA 0.099 4.569 4.470 -0.000 0.000 0.224 157 S C 0.213 174.441 174.600 -0.619 0.000 1.042 157 S CA -0.086 57.794 58.200 -0.532 0.000 0.935 157 S CB -0.191 62.683 63.200 -0.544 0.000 0.801 157 S HN 0.738 nan 8.310 nan 0.000 0.509 158 H N 1.062 119.846 119.070 -0.476 0.000 2.640 158 H HA 0.372 4.928 4.556 -0.000 0.000 0.297 158 H C 0.377 175.546 175.328 -0.265 0.000 1.073 158 H CA -0.431 55.471 56.048 -0.243 0.000 1.305 158 H CB 0.593 30.408 29.762 0.089 0.000 1.404 158 H HN 0.226 nan 8.280 nan 0.000 0.459 159 H N 1.944 121.147 119.070 0.221 0.000 3.017 159 H HA 0.166 4.722 4.556 -0.000 0.000 0.255 159 H C -0.099 175.293 175.328 0.108 0.000 0.990 159 H CA 0.269 56.397 56.048 0.134 0.000 1.205 159 H CB 1.173 30.973 29.762 0.063 0.000 1.460 159 H HN 0.274 nan 8.280 nan 0.000 0.478 160 V N 2.895 122.930 119.914 0.200 0.000 2.340 160 V HA 0.241 4.361 4.120 -0.000 0.000 0.277 160 V C 0.055 176.206 176.094 0.094 0.000 1.017 160 V CA -0.564 61.816 62.300 0.134 0.000 0.820 160 V CB 1.777 33.676 31.823 0.128 0.000 1.028 160 V HN -0.106 nan 8.190 nan 0.000 0.436 161 V N 2.841 122.794 119.914 0.064 0.000 2.837 161 V HA 0.662 4.782 4.120 -0.000 0.000 0.310 161 V C 0.345 176.441 176.094 0.004 0.000 1.059 161 V CA -0.357 61.949 62.300 0.010 0.000 1.004 161 V CB 2.102 33.897 31.823 -0.047 0.000 1.045 161 V HN 0.757 nan 8.190 nan 0.000 0.465 162 S N 1.196 116.888 115.700 -0.013 0.000 2.532 162 S HA 0.341 4.811 4.470 -0.000 0.000 0.299 162 S C 0.266 174.866 174.600 0.000 0.000 1.105 162 S CA -0.694 57.513 58.200 0.011 0.000 1.018 162 S CB 0.898 64.110 63.200 0.020 0.000 1.021 162 S HN 0.832 nan 8.310 nan 0.000 0.483 163 N N 3.154 121.875 118.700 0.036 0.000 2.313 163 N HA 0.354 5.094 4.740 -0.000 0.000 0.207 163 N C 0.678 176.288 175.510 0.166 0.000 1.141 163 N CA 0.408 53.485 53.050 0.044 0.000 0.830 163 N CB -0.126 38.336 38.487 -0.042 0.000 1.008 163 N HN 0.905 nan 8.380 nan 0.000 0.481 164 A N 0.151 123.038 122.820 0.112 0.000 5.950 164 A HA -0.234 4.086 4.320 -0.000 0.000 0.259 164 A C 0.136 177.750 177.584 0.049 0.000 2.176 164 A CA 0.657 52.735 52.037 0.067 0.000 0.709 164 A CB -1.830 17.187 19.000 0.027 0.000 1.054 164 A HN 0.537 nan 8.150 nan 0.000 0.357 165 S N -1.511 114.140 115.700 -0.083 0.000 2.664 165 S HA 0.528 4.997 4.470 -0.000 0.000 0.304 165 S C 1.247 175.602 174.600 -0.408 0.000 1.099 165 S CA 0.026 58.050 58.200 -0.293 0.000 1.003 165 S CB 1.086 64.183 63.200 -0.173 0.000 1.092 165 S HN 2.238 nan 8.310 nan 0.000 0.525 166 C N 0.182 119.106 119.300 -0.627 0.000 2.411 166 C HA -0.021 4.439 4.460 -0.000 0.000 0.279 166 C C 2.457 177.297 174.990 -0.251 0.000 1.288 166 C CA 0.989 59.804 59.018 -0.338 0.000 1.764 166 C CB -2.314 25.369 27.740 -0.096 0.000 1.974 166 C HN 0.923 nan 8.230 nan 0.000 0.498 167 T N 1.277 115.717 114.554 -0.190 0.000 2.812 167 T HA -0.108 4.242 4.350 -0.000 0.000 0.264 167 T C 1.904 176.422 174.700 -0.304 0.000 1.042 167 T CA 2.178 64.100 62.100 -0.296 0.000 1.140 167 T CB -0.613 68.248 68.868 -0.012 0.000 0.870 167 T HN 0.645 nan 8.240 nan 0.000 0.445 168 T N 2.555 117.001 114.554 -0.180 0.000 2.788 168 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 168 T C 1.860 176.476 174.700 -0.140 0.000 1.044 168 T CA 0.767 62.788 62.100 -0.133 0.000 1.139 168 T CB -0.342 68.478 68.868 -0.081 0.000 0.867 168 T HN 0.347 nan 8.240 nan 0.000 0.454 169 N N 0.331 118.952 118.700 -0.133 0.000 2.573 169 N HA -0.051 4.689 4.740 -0.000 0.000 0.187 169 N C 1.793 177.211 175.510 -0.153 0.000 1.107 169 N CA 0.452 53.449 53.050 -0.088 0.000 0.918 169 N CB -0.153 38.350 38.487 0.027 0.000 0.966 169 N HN 0.423 nan 8.380 nan 0.000 0.448 170 C N -0.642 118.481 119.300 -0.296 0.000 2.487 170 C HA 0.218 4.678 4.460 -0.000 0.000 0.311 170 C C 2.405 177.283 174.990 -0.187 0.000 1.367 170 C CA -0.230 58.600 59.018 -0.314 0.000 1.865 170 C CB -0.846 26.452 27.740 -0.737 0.000 2.277 170 C HN 0.283 nan 8.230 nan 0.000 0.521 171 L N 2.319 123.429 121.223 -0.189 0.000 2.095 171 L HA 0.292 4.632 4.340 -0.000 0.000 0.204 171 L C 2.632 179.447 176.870 -0.091 0.000 1.080 171 L CA 2.390 57.155 54.840 -0.125 0.000 0.759 171 L CB -1.092 40.899 42.059 -0.114 0.000 0.914 171 L HN 0.363 nan 8.230 nan 0.000 0.439 172 A N 0.485 123.256 122.820 -0.083 0.000 1.869 172 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 172 A C 0.150 177.726 177.584 -0.013 0.000 1.203 172 A CA 2.456 54.465 52.037 -0.047 0.000 0.638 172 A CB -2.197 16.768 19.000 -0.058 0.000 0.831 172 A HN 0.430 nan 8.150 nan 0.000 0.450 173 P HA -0.159 nan 4.420 nan 0.000 0.215 173 P C 1.439 178.755 177.300 0.026 0.000 1.157 173 P CA 1.110 64.212 63.100 0.004 0.000 0.868 173 P CB -0.090 31.595 31.700 -0.025 0.000 0.788 174 I N -0.937 119.611 120.570 -0.037 0.000 2.113 174 I HA -0.176 3.994 4.170 -0.000 0.000 0.238 174 I C 2.305 178.356 176.117 -0.111 0.000 1.070 174 I CA 1.634 62.877 61.300 -0.095 0.000 1.332 174 I CB -1.633 36.289 38.000 -0.129 0.000 1.044 174 I HN -0.149 nan 8.210 nan 0.000 0.402 175 V N 0.726 120.576 119.914 -0.107 0.000 2.380 175 V HA -0.335 3.784 4.120 -0.000 0.000 0.251 175 V C 2.569 178.651 176.094 -0.020 0.000 1.063 175 V CA 2.267 64.501 62.300 -0.111 0.000 1.055 175 V CB -1.187 30.591 31.823 -0.075 0.000 0.657 175 V HN 0.489 nan 8.190 nan 0.000 0.455 176 H N 0.767 119.812 119.070 -0.041 0.000 2.267 176 H HA -0.173 4.383 4.556 -0.000 0.000 0.297 176 H C 2.277 177.640 175.328 0.058 0.000 1.080 176 H CA 2.699 58.757 56.048 0.017 0.000 1.278 176 H CB -0.435 29.351 29.762 0.041 0.000 1.365 176 H HN 0.258 nan 8.280 nan 0.000 0.489 177 V N -0.102 119.817 119.914 0.008 0.000 2.490 177 V HA -0.159 3.961 4.120 -0.000 0.000 0.250 177 V C 2.344 178.451 176.094 0.021 0.000 1.061 177 V CA 1.921 64.234 62.300 0.023 0.000 1.064 177 V CB -0.849 31.020 31.823 0.078 0.000 0.670 177 V HN 0.473 nan 8.190 nan 0.000 0.461 178 L N 1.264 122.470 121.223 -0.028 0.000 2.127 178 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 178 L C 2.874 179.810 176.870 0.110 0.000 1.089 178 L CA 2.268 57.119 54.840 0.019 0.000 0.757 178 L CB -0.824 41.105 42.059 -0.217 0.000 0.899 178 L HN 0.727 nan 8.230 nan 0.000 0.434 179 T N -3.532 111.021 114.554 -0.001 0.000 2.901 179 T HA -0.159 4.191 4.350 -0.000 0.000 0.252 179 T C 1.875 176.535 174.700 -0.066 0.000 1.035 179 T CA 0.586 62.679 62.100 -0.010 0.000 1.142 179 T CB -0.106 68.744 68.868 -0.031 0.000 0.869 179 T HN 0.100 nan 8.240 nan 0.000 0.442 180 K N 0.973 121.270 120.400 -0.172 0.000 2.103 180 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 180 K C 1.754 178.266 176.600 -0.146 0.000 1.048 180 K CA 1.362 57.518 56.287 -0.219 0.000 0.930 180 K CB -0.028 32.237 32.500 -0.393 0.000 0.716 180 K HN 0.228 nan 8.250 nan 0.000 0.444 181 E N 1.075 121.235 120.200 -0.067 0.000 2.463 181 E HA -0.031 4.319 4.350 -0.000 0.000 0.191 181 E C -0.312 176.100 176.600 -0.313 0.000 1.083 181 E CA 0.080 56.403 56.400 -0.128 0.000 0.872 181 E CB -0.105 29.618 29.700 0.038 0.000 0.966 181 E HN 0.314 nan 8.360 nan 0.000 0.491 182 N N -0.042 118.554 118.700 -0.174 0.000 2.725 182 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 182 N C 0.255 175.659 175.510 -0.176 0.000 1.103 182 N CA 0.502 53.456 53.050 -0.159 0.000 0.707 182 N CB -1.670 36.709 38.487 -0.180 0.000 1.043 182 N HN 0.205 nan 8.380 nan 0.000 0.553 183 F N 0.569 120.529 119.950 0.017 0.000 2.367 183 F HA 0.160 4.687 4.527 -0.000 0.000 0.298 183 F C 2.020 177.885 175.800 0.108 0.000 1.094 183 F CA 1.379 59.417 58.000 0.064 0.000 1.409 183 F CB -0.031 39.026 39.000 0.095 0.000 1.064 183 F HN 0.305 nan 8.300 nan 0.000 0.528 184 G N 1.117 110.070 108.800 0.255 0.000 2.755 184 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.686 184 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.686 184 G C -0.844 174.224 174.900 0.279 0.000 1.427 184 G CA -0.299 44.918 45.100 0.195 0.000 0.873 184 G HN 0.410 nan 8.290 nan 0.000 0.580 185 I N 0.745 121.443 120.570 0.212 0.000 2.603 185 I HA 0.357 4.527 4.170 -0.000 0.000 0.276 185 I C 0.989 177.208 176.117 0.170 0.000 1.133 185 I CA -0.400 61.062 61.300 0.270 0.000 1.070 185 I CB 0.816 38.949 38.000 0.221 0.000 1.215 185 I HN 0.968 nan 8.210 nan 0.000 0.487 186 E N 3.912 124.199 120.200 0.146 0.000 2.021 186 E HA -0.163 4.187 4.350 -0.000 0.000 0.200 186 E C 0.329 176.983 176.600 0.090 0.000 1.015 186 E CA 2.283 58.740 56.400 0.095 0.000 0.824 186 E CB 0.232 29.976 29.700 0.073 0.000 0.762 186 E HN 0.736 nan 8.360 nan 0.000 0.454 187 T N -3.793 110.823 114.554 0.103 0.000 2.754 187 T HA 0.709 5.059 4.350 -0.000 0.000 0.296 187 T C -0.343 174.427 174.700 0.117 0.000 1.205 187 T CA -0.512 61.642 62.100 0.090 0.000 1.009 187 T CB 2.013 70.923 68.868 0.070 0.000 1.368 187 T HN 0.293 nan 8.240 nan 0.000 0.509 188 G N 0.153 109.006 108.800 0.089 0.000 2.658 188 G HA2 0.506 4.466 3.960 -0.000 0.000 0.301 188 G HA3 0.506 4.466 3.960 -0.000 0.000 0.301 188 G C -2.389 172.541 174.900 0.051 0.000 1.481 188 G CA -0.783 44.373 45.100 0.094 0.000 0.931 188 G HN 0.677 nan 8.290 nan 0.000 0.573 189 L N 2.073 123.320 121.223 0.039 0.000 2.333 189 L HA 0.860 5.200 4.340 -0.000 0.000 0.280 189 L C 0.161 177.044 176.870 0.023 0.000 1.004 189 L CA -0.975 53.883 54.840 0.030 0.000 0.820 189 L CB 1.660 43.744 42.059 0.041 0.000 1.247 189 L HN 0.814 nan 8.230 nan 0.000 0.416 190 M N 1.528 121.137 119.600 0.014 0.000 2.321 190 M HA 0.774 5.254 4.480 -0.000 0.000 0.315 190 M C -0.625 175.690 176.300 0.025 0.000 1.052 190 M CA 0.007 55.313 55.300 0.011 0.000 0.936 190 M CB 1.816 34.410 32.600 -0.010 0.000 1.639 190 M HN 0.353 nan 8.290 nan 0.000 0.433 191 T N 1.870 116.453 114.554 0.047 0.000 2.859 191 T HA 0.709 5.059 4.350 -0.000 0.000 0.281 191 T C -0.735 174.016 174.700 0.085 0.000 1.005 191 T CA -0.585 61.571 62.100 0.092 0.000 1.025 191 T CB 1.554 70.523 68.868 0.169 0.000 0.977 191 T HN 0.808 nan 8.240 nan 0.000 0.458 192 T N 2.377 117.001 114.554 0.116 0.000 2.937 192 T HA 0.529 4.879 4.350 -0.000 0.000 0.297 192 T C -1.006 173.786 174.700 0.153 0.000 0.991 192 T CA -0.670 61.497 62.100 0.111 0.000 0.990 192 T CB 0.126 69.082 68.868 0.147 0.000 0.991 192 T HN 0.301 nan 8.240 nan 0.000 0.440 193 I N 6.448 127.059 120.570 0.067 0.000 2.294 193 I HA 0.324 4.494 4.170 -0.000 0.000 0.295 193 I C 0.655 176.783 176.117 0.017 0.000 1.098 193 I CA -0.359 60.982 61.300 0.070 0.000 1.277 193 I CB 0.160 38.139 38.000 -0.035 0.000 1.434 193 I HN 0.564 nan 8.210 nan 0.000 0.498 194 H N 4.698 123.774 119.070 0.010 0.000 2.479 194 H HA 0.489 5.045 4.556 -0.000 0.000 0.335 194 H C -0.407 174.895 175.328 -0.043 0.000 1.142 194 H CA -0.479 55.550 56.048 -0.031 0.000 1.234 194 H CB 1.590 31.366 29.762 0.023 0.000 1.503 194 H HN 0.487 nan 8.280 nan 0.000 0.510 195 S N 3.522 119.244 115.700 0.037 0.000 2.580 195 S HA 0.085 4.555 4.470 -0.000 0.000 0.274 195 S C -0.516 174.171 174.600 0.145 0.000 1.329 195 S CA -0.641 57.531 58.200 -0.048 0.000 1.036 195 S CB 0.052 63.141 63.200 -0.187 0.000 0.919 195 S HN 0.466 nan 8.310 nan 0.000 0.515 196 Y N 0.607 120.991 120.300 0.141 0.000 2.578 196 Y HA 0.446 4.996 4.550 -0.000 0.000 0.339 196 Y C 0.840 176.805 175.900 0.108 0.000 1.231 196 Y CA -1.077 57.087 58.100 0.107 0.000 1.461 196 Y CB -0.791 37.711 38.460 0.070 0.000 1.323 196 Y HN 0.654 nan 8.280 nan 0.000 0.590 197 T N -1.588 113.152 114.554 0.309 0.000 2.870 197 T HA 0.679 5.029 4.350 -0.000 0.000 0.277 197 T C 1.158 175.957 174.700 0.166 0.000 1.000 197 T CA -0.564 61.666 62.100 0.217 0.000 0.982 197 T CB 1.242 70.177 68.868 0.112 0.000 1.249 197 T HN 0.909 nan 8.240 nan 0.000 0.589 198 A N 0.527 123.423 122.820 0.127 0.000 2.019 198 A HA -0.013 4.307 4.320 -0.000 0.000 0.219 198 A C 2.434 180.053 177.584 0.059 0.000 1.164 198 A CA 2.269 54.361 52.037 0.092 0.000 0.644 198 A CB -1.799 17.256 19.000 0.092 0.000 0.805 198 A HN 1.116 nan 8.150 nan 0.000 0.449 199 T N -2.353 112.231 114.554 0.051 0.000 2.962 199 T HA -0.027 4.323 4.350 -0.000 0.000 0.270 199 T C 1.001 175.714 174.700 0.023 0.000 1.088 199 T CA 0.824 62.943 62.100 0.031 0.000 1.127 199 T CB -0.277 68.603 68.868 0.020 0.000 0.883 199 T HN 0.588 nan 8.240 nan 0.000 0.493 200 Q N 0.781 120.595 119.800 0.024 0.000 2.382 200 Q HA 0.469 4.809 4.340 -0.000 0.000 0.229 200 Q C -0.743 175.236 176.000 -0.034 0.000 1.006 200 Q CA -0.548 55.257 55.803 0.002 0.000 0.916 200 Q CB 0.667 29.414 28.738 0.014 0.000 1.235 200 Q HN 0.128 nan 8.270 nan 0.000 0.512 201 K N -0.007 120.366 120.400 -0.045 0.000 2.138 201 K HA 0.153 4.473 4.320 -0.000 0.000 0.263 201 K C 0.786 177.327 176.600 -0.099 0.000 0.965 201 K CA -0.144 56.110 56.287 -0.056 0.000 0.868 201 K CB 1.304 33.783 32.500 -0.034 0.000 1.083 201 K HN 0.691 nan 8.250 nan 0.000 0.443 202 T N -1.824 112.673 114.554 -0.096 0.000 2.777 202 T HA -0.045 4.305 4.350 -0.000 0.000 0.266 202 T C 0.958 175.612 174.700 -0.076 0.000 1.040 202 T CA 0.898 62.930 62.100 -0.112 0.000 1.141 202 T CB -0.360 68.461 68.868 -0.078 0.000 0.868 202 T HN 0.344 nan 8.240 nan 0.000 0.444 203 V N -1.378 118.505 119.914 -0.051 0.000 2.914 203 V HA 0.471 4.591 4.120 -0.000 0.000 0.314 203 V C -1.086 174.989 176.094 -0.032 0.000 1.084 203 V CA -1.515 60.764 62.300 -0.036 0.000 0.963 203 V CB 1.776 33.583 31.823 -0.028 0.000 1.025 203 V HN 0.108 nan 8.190 nan 0.000 0.432 204 D N 3.131 123.515 120.400 -0.027 0.000 2.899 204 D HA 0.146 4.785 4.640 -0.000 0.000 0.254 204 D C 0.571 176.850 176.300 -0.035 0.000 1.320 204 D CA 1.599 55.582 54.000 -0.028 0.000 0.929 204 D CB 0.576 41.358 40.800 -0.029 0.000 1.148 204 D HN 1.005 nan 8.370 nan 0.000 0.571 205 G N 0.965 109.745 108.800 -0.034 0.000 2.990 205 G HA2 0.515 4.475 3.960 -0.000 0.000 0.208 205 G HA3 0.515 4.475 3.960 -0.000 0.000 0.208 205 G C -0.385 174.488 174.900 -0.045 0.000 1.334 205 G CA -0.408 44.670 45.100 -0.036 0.000 1.024 205 G HN 0.297 nan 8.290 nan 0.000 0.574 206 V N 0.028 119.920 119.914 -0.037 0.000 2.532 206 V HA 0.652 4.772 4.120 -0.000 0.000 0.295 206 V C 0.151 176.237 176.094 -0.013 0.000 1.041 206 V CA -0.220 62.055 62.300 -0.043 0.000 0.926 206 V CB 1.463 33.265 31.823 -0.036 0.000 0.992 206 V HN 0.732 nan 8.190 nan 0.000 0.457 207 S N 3.660 119.358 115.700 -0.004 0.000 2.769 207 S HA 0.274 4.744 4.470 -0.000 0.000 0.150 207 S C 0.487 175.168 174.600 0.137 0.000 1.034 207 S CA -0.531 57.703 58.200 0.057 0.000 1.096 207 S CB 0.044 63.286 63.200 0.070 0.000 1.567 207 S HN 0.616 nan 8.310 nan 0.000 0.435 208 L N 2.326 123.622 121.223 0.122 0.000 2.263 208 L HA -0.146 4.194 4.340 -0.000 0.000 0.216 208 L C 2.254 179.301 176.870 0.296 0.000 1.111 208 L CA 1.383 56.355 54.840 0.220 0.000 0.773 208 L CB -0.132 42.008 42.059 0.134 0.000 0.906 208 L HN 0.547 nan 8.230 nan 0.000 0.439 209 K N -0.682 119.829 120.400 0.184 0.000 2.063 209 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 209 K C 0.511 177.174 176.600 0.105 0.000 1.039 209 K CA 0.752 57.105 56.287 0.109 0.000 0.957 209 K CB -0.003 32.531 32.500 0.056 0.000 0.764 209 K HN -0.014 nan 8.250 nan 0.000 0.447 210 D N -0.144 120.339 120.400 0.137 0.000 2.485 210 D HA 0.054 4.694 4.640 -0.000 0.000 0.256 210 D C 0.214 176.663 176.300 0.248 0.000 1.141 210 D CA -0.533 53.539 54.000 0.121 0.000 0.942 210 D CB 0.151 40.985 40.800 0.057 0.000 1.003 210 D HN 0.046 nan 8.370 nan 0.000 0.507 211 W N 2.313 123.609 121.300 -0.007 0.000 2.290 211 W HA -0.221 4.439 4.660 -0.000 0.000 0.323 211 W C 1.980 178.499 176.519 -0.000 0.000 1.260 211 W CA 0.958 58.301 57.345 -0.003 0.000 1.266 211 W CB -0.618 28.841 29.460 -0.001 0.000 1.149 211 W HN 0.448 nan 8.180 nan 0.000 0.482 212 R N -0.998 119.650 120.500 0.248 0.000 2.081 212 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 212 R C 2.454 178.814 176.300 0.098 0.000 1.131 212 R CA 1.457 57.643 56.100 0.142 0.000 0.960 212 R CB -1.393 28.969 30.300 0.102 0.000 0.856 212 R HN 0.263 nan 8.270 nan 0.000 0.436 213 G N 0.315 109.169 108.800 0.089 0.000 2.527 213 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.219 213 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.219 213 G C 1.218 176.148 174.900 0.050 0.000 1.117 213 G CA 0.756 45.892 45.100 0.060 0.000 0.759 213 G HN 0.469 nan 8.290 nan 0.000 0.556 214 G N -0.321 108.514 108.800 0.058 0.000 2.985 214 G HA2 0.131 4.090 3.960 -0.000 0.000 0.209 214 G HA3 0.131 4.090 3.960 -0.000 0.000 0.209 214 G C 0.987 175.892 174.900 0.007 0.000 1.165 214 G CA -0.481 44.634 45.100 0.025 0.000 0.776 214 G HN 0.160 nan 8.290 nan 0.000 0.541 215 R N 0.326 120.839 120.500 0.022 0.000 2.652 215 R HA 0.461 4.801 4.340 -0.000 0.000 0.271 215 R C 0.445 176.745 176.300 0.000 0.000 1.129 215 R CA -0.400 55.708 56.100 0.013 0.000 1.200 215 R CB -0.034 30.286 30.300 0.033 0.000 1.146 215 R HN 0.053 nan 8.270 nan 0.000 0.581 216 A N 1.022 123.839 122.820 -0.005 0.000 2.526 216 A HA 0.237 4.557 4.320 -0.000 0.000 0.267 216 A C 1.307 178.881 177.584 -0.018 0.000 1.095 216 A CA 0.699 52.723 52.037 -0.022 0.000 0.775 216 A CB -0.180 18.812 19.000 -0.013 0.000 1.036 216 A HN 0.793 nan 8.150 nan 0.000 0.510 217 A N 3.495 126.272 122.820 -0.072 0.000 1.873 217 A HA 0.198 4.518 4.320 -0.000 0.000 0.215 217 A C 2.080 179.652 177.584 -0.021 0.000 1.186 217 A CA 1.678 53.666 52.037 -0.082 0.000 0.616 217 A CB -0.624 18.201 19.000 -0.291 0.000 0.823 217 A HN 1.751 nan 8.150 nan 0.000 0.442 218 A N -1.197 121.554 122.820 -0.115 0.000 2.265 218 A HA 0.420 4.740 4.320 -0.000 0.000 0.213 218 A C 1.072 178.707 177.584 0.086 0.000 1.255 218 A CA 1.054 53.123 52.037 0.054 0.000 0.862 218 A CB -0.320 18.672 19.000 -0.013 0.000 0.852 218 A HN 0.985 nan 8.150 nan 0.000 0.484 219 V N -0.886 119.067 119.914 0.065 0.000 3.663 219 V HA 0.263 4.383 4.120 -0.000 0.000 0.353 219 V C -1.152 174.977 176.094 0.058 0.000 1.551 219 V CA -0.256 62.078 62.300 0.057 0.000 1.331 219 V CB -0.141 31.701 31.823 0.032 0.000 1.059 219 V HN 0.510 nan 8.190 nan 0.000 0.502 220 N N 0.401 119.147 118.700 0.077 0.000 2.329 220 N HA 0.551 5.291 4.740 -0.000 0.000 0.282 220 N C -1.040 174.532 175.510 0.103 0.000 1.198 220 N CA -0.367 52.730 53.050 0.077 0.000 0.790 220 N CB 2.636 41.165 38.487 0.069 0.000 1.579 220 N HN 0.129 nan 8.380 nan 0.000 0.475 221 I N 2.218 122.848 120.570 0.100 0.000 2.312 221 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 221 I C -0.004 176.218 176.117 0.174 0.000 1.031 221 I CA -0.215 61.164 61.300 0.133 0.000 1.293 221 I CB 0.486 38.540 38.000 0.090 0.000 1.403 221 I HN 0.240 nan 8.210 nan 0.000 0.484 222 I N 8.856 129.541 120.570 0.191 0.000 2.354 222 I HA 0.346 4.516 4.170 -0.000 0.000 0.286 222 I C -2.379 173.821 176.117 0.139 0.000 1.007 222 I CA -2.019 59.373 61.300 0.155 0.000 1.167 222 I CB 1.439 39.505 38.000 0.110 0.000 1.320 222 I HN 0.233 nan 8.210 nan 0.000 0.458 223 P HA 0.289 nan 4.420 nan 0.000 0.277 223 P C -0.830 176.389 177.300 -0.135 0.000 1.240 223 P CA -0.291 62.731 63.100 -0.131 0.000 0.798 223 P CB 1.168 32.821 31.700 -0.078 0.000 0.979 224 S N -0.958 114.602 115.700 -0.233 0.000 2.578 224 S HA 0.573 5.043 4.470 -0.000 0.000 0.272 224 S C -0.529 173.968 174.600 -0.172 0.000 1.145 224 S CA -0.757 57.354 58.200 -0.149 0.000 0.835 224 S CB 0.525 63.666 63.200 -0.098 0.000 1.104 224 S HN 0.503 nan 8.310 nan 0.000 0.458 225 T N -0.864 113.618 114.554 -0.120 0.000 2.816 225 T HA 0.731 5.081 4.350 -0.000 0.000 0.282 225 T C 0.068 174.713 174.700 -0.091 0.000 0.993 225 T CA -0.231 61.805 62.100 -0.106 0.000 0.994 225 T CB 1.333 70.152 68.868 -0.081 0.000 1.025 225 T HN 1.297 nan 8.240 nan 0.000 0.529 226 T N -0.864 113.645 114.554 -0.075 0.000 3.193 226 T HA 0.537 4.887 4.350 -0.000 0.000 0.332 226 T C 0.911 175.582 174.700 -0.049 0.000 1.208 226 T CA -0.103 61.960 62.100 -0.062 0.000 1.080 226 T CB 0.931 69.765 68.868 -0.058 0.000 1.180 226 T HN 0.941 nan 8.240 nan 0.000 0.469 227 G N 1.727 110.501 108.800 -0.044 0.000 2.985 227 G HA2 0.340 4.300 3.960 -0.000 0.000 0.209 227 G HA3 0.340 4.300 3.960 -0.000 0.000 0.209 227 G C 1.558 176.436 174.900 -0.037 0.000 1.165 227 G CA 0.635 45.713 45.100 -0.036 0.000 0.776 227 G HN 1.012 nan 8.290 nan 0.000 0.541 228 A N 0.965 123.760 122.820 -0.043 0.000 2.024 228 A HA 0.223 4.543 4.320 -0.000 0.000 0.220 228 A C 2.662 180.219 177.584 -0.045 0.000 1.164 228 A CA 2.096 54.104 52.037 -0.049 0.000 0.643 228 A CB -0.435 18.535 19.000 -0.050 0.000 0.806 228 A HN 0.583 nan 8.150 nan 0.000 0.451 229 A N 1.134 123.932 122.820 -0.037 0.000 1.826 229 A HA -0.124 4.195 4.320 -0.000 0.000 0.214 229 A C 2.109 179.679 177.584 -0.025 0.000 1.212 229 A CA 1.841 53.860 52.037 -0.031 0.000 0.605 229 A CB -0.635 18.351 19.000 -0.024 0.000 0.861 229 A HN 0.634 nan 8.150 nan 0.000 0.447 230 K N -0.087 120.300 120.400 -0.021 0.000 2.160 230 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 230 K C 1.917 178.508 176.600 -0.016 0.000 1.047 230 K CA 1.626 57.904 56.287 -0.015 0.000 0.930 230 K CB -0.559 31.933 32.500 -0.014 0.000 0.720 230 K HN 0.292 nan 8.250 nan 0.000 0.450 231 A N 1.768 124.574 122.820 -0.023 0.000 1.978 231 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 231 A C 2.332 179.901 177.584 -0.025 0.000 1.170 231 A CA 1.502 53.525 52.037 -0.024 0.000 0.636 231 A CB -0.731 18.251 19.000 -0.030 0.000 0.810 231 A HN 0.241 nan 8.150 nan 0.000 0.448 232 V N 0.168 120.066 119.914 -0.027 0.000 2.720 232 V HA -0.128 3.992 4.120 -0.000 0.000 0.256 232 V C 2.267 178.354 176.094 -0.011 0.000 1.082 232 V CA 2.074 64.360 62.300 -0.024 0.000 1.101 232 V CB -0.796 31.010 31.823 -0.029 0.000 0.693 232 V HN 0.563 nan 8.190 nan 0.000 0.479 233 G N -0.777 108.019 108.800 -0.008 0.000 2.422 233 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 233 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 233 G C 1.509 176.409 174.900 -0.001 0.000 1.140 233 G CA 0.981 46.081 45.100 0.000 0.000 0.775 233 G HN 0.507 nan 8.290 nan 0.000 0.545 234 M N 0.035 119.630 119.600 -0.010 0.000 2.319 234 M HA 0.032 4.512 4.480 -0.000 0.000 0.265 234 M C 2.334 178.621 176.300 -0.022 0.000 1.068 234 M CA 0.654 55.944 55.300 -0.015 0.000 1.118 234 M CB 0.198 32.785 32.600 -0.022 0.000 1.395 234 M HN 0.124 nan 8.290 nan 0.000 0.435 235 V N -0.371 119.531 119.914 -0.020 0.000 2.825 235 V HA 0.051 4.171 4.120 -0.000 0.000 0.246 235 V C 1.057 177.155 176.094 0.006 0.000 1.068 235 V CA 0.924 63.209 62.300 -0.025 0.000 1.088 235 V CB 0.219 32.021 31.823 -0.035 0.000 0.733 235 V HN 0.321 nan 8.190 nan 0.000 0.468 236 I N 0.581 121.165 120.570 0.024 0.000 2.698 236 I HA 0.248 4.418 4.170 -0.000 0.000 0.276 236 I C -1.918 174.222 176.117 0.038 0.000 1.166 236 I CA -1.560 59.773 61.300 0.055 0.000 1.101 236 I CB 1.864 39.912 38.000 0.080 0.000 1.305 236 I HN 0.065 nan 8.210 nan 0.000 0.526 237 P HA -0.287 nan 4.420 nan 0.000 0.219 237 P C 1.679 178.996 177.300 0.028 0.000 1.158 237 P CA 1.775 64.891 63.100 0.027 0.000 0.895 237 P CB 0.097 31.814 31.700 0.029 0.000 0.792 238 S N -1.960 113.760 115.700 0.034 0.000 2.528 238 S HA -0.129 4.341 4.470 -0.000 0.000 0.244 238 S C 1.456 176.075 174.600 0.032 0.000 0.982 238 S CA 1.625 59.844 58.200 0.032 0.000 0.953 238 S CB -1.673 61.547 63.200 0.033 0.000 0.754 238 S HN 0.355 nan 8.310 nan 0.000 0.529 239 T N -2.215 112.356 114.554 0.028 0.000 3.085 239 T HA 0.303 4.653 4.350 -0.000 0.000 0.264 239 T C 0.321 175.033 174.700 0.020 0.000 1.019 239 T CA -0.663 61.453 62.100 0.026 0.000 0.910 239 T CB -0.058 68.821 68.868 0.019 0.000 1.059 239 T HN 0.039 nan 8.240 nan 0.000 0.542 240 K N 1.765 122.176 120.400 0.018 0.000 2.489 240 K HA 0.295 4.614 4.320 -0.000 0.000 0.278 240 K C 1.518 178.128 176.600 0.015 0.000 1.000 240 K CA 1.062 57.357 56.287 0.014 0.000 1.012 240 K CB 0.368 32.875 32.500 0.013 0.000 0.903 240 K HN 0.495 nan 8.250 nan 0.000 0.485 241 G N 2.927 111.735 108.800 0.012 0.000 2.205 241 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.269 241 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.269 241 G C 0.904 175.816 174.900 0.019 0.000 0.977 241 G CA 1.003 46.111 45.100 0.013 0.000 0.652 241 G HN 0.659 nan 8.290 nan 0.000 0.539 242 K N -1.486 118.928 120.400 0.023 0.000 2.308 242 K HA 0.351 4.671 4.320 -0.000 0.000 0.197 242 K C 0.516 177.136 176.600 0.033 0.000 1.049 242 K CA 0.236 56.544 56.287 0.034 0.000 0.991 242 K CB 0.329 32.854 32.500 0.041 0.000 0.836 242 K HN 0.271 nan 8.250 nan 0.000 0.500 243 L N -0.044 121.191 121.223 0.021 0.000 2.322 243 L HA 0.461 4.801 4.340 -0.000 0.000 0.269 243 L C -0.139 176.734 176.870 0.005 0.000 1.012 243 L CA -0.111 54.737 54.840 0.013 0.000 0.815 243 L CB 2.002 44.061 42.059 0.001 0.000 1.295 243 L HN -0.134 nan 8.230 nan 0.000 0.438 244 T N -0.086 114.469 114.554 0.003 0.000 2.831 244 T HA 0.720 5.070 4.350 -0.000 0.000 0.333 244 T C -1.096 173.600 174.700 -0.006 0.000 1.684 244 T CA 0.035 62.132 62.100 -0.005 0.000 1.049 244 T CB 1.245 70.112 68.868 -0.002 0.000 1.518 244 T HN 1.018 nan 8.240 nan 0.000 0.491 245 G N 1.724 110.513 108.800 -0.018 0.000 2.495 245 G HA2 0.640 4.600 3.960 -0.000 0.000 0.294 245 G HA3 0.640 4.600 3.960 -0.000 0.000 0.294 245 G C -1.118 173.753 174.900 -0.049 0.000 1.397 245 G CA -0.291 44.797 45.100 -0.020 0.000 0.790 245 G HN 1.024 nan 8.290 nan 0.000 0.486 246 M N -1.205 118.353 119.600 -0.070 0.000 2.788 246 M HA 0.914 5.394 4.480 -0.000 0.000 0.291 246 M C -0.504 175.689 176.300 -0.178 0.000 1.213 246 M CA -0.981 54.225 55.300 -0.157 0.000 0.768 246 M CB 2.017 34.468 32.600 -0.248 0.000 1.766 246 M HN 0.851 nan 8.290 nan 0.000 0.460 247 S N -0.484 115.029 115.700 -0.312 0.000 2.546 247 S HA 0.783 5.253 4.470 -0.000 0.000 0.274 247 S C -2.105 172.245 174.600 -0.417 0.000 1.121 247 S CA -0.593 57.477 58.200 -0.218 0.000 0.887 247 S CB 1.344 64.487 63.200 -0.095 0.000 1.094 247 S HN 0.553 nan 8.310 nan 0.000 0.474 248 F N 3.738 123.714 119.950 0.043 0.000 2.513 248 F HA 0.501 5.028 4.527 -0.000 0.000 0.358 248 F C 0.460 176.297 175.800 0.062 0.000 1.118 248 F CA -0.806 57.218 58.000 0.041 0.000 1.037 248 F CB 1.240 40.256 39.000 0.026 0.000 1.276 248 F HN 0.348 nan 8.300 nan 0.000 0.446 249 R N 2.798 123.421 120.500 0.205 0.000 2.370 249 R HA 0.440 4.780 4.340 -0.000 0.000 0.309 249 R C -0.376 176.041 176.300 0.194 0.000 1.059 249 R CA -0.272 55.940 56.100 0.186 0.000 0.981 249 R CB 0.583 30.971 30.300 0.148 0.000 0.972 249 R HN 0.458 nan 8.270 nan 0.000 0.437 250 V N 0.482 120.491 119.914 0.159 0.000 2.864 250 V HA 0.488 4.608 4.120 -0.000 0.000 0.314 250 V C -2.294 173.867 176.094 0.110 0.000 1.073 250 V CA -2.860 59.515 62.300 0.124 0.000 0.956 250 V CB 2.287 34.149 31.823 0.066 0.000 1.023 250 V HN 0.411 nan 8.190 nan 0.000 0.435 251 P HA 0.069 nan 4.420 nan 0.000 0.261 251 P C -0.002 177.274 177.300 -0.039 0.000 1.463 251 P CA 0.970 64.215 63.100 0.242 0.000 0.834 251 P CB -0.984 30.832 31.700 0.194 0.000 1.715 252 T N -4.173 110.122 114.554 -0.431 0.000 2.876 252 T HA 0.414 4.764 4.350 -0.000 0.000 0.289 252 T C -2.097 172.104 174.700 -0.831 0.000 1.014 252 T CA -2.492 59.345 62.100 -0.438 0.000 0.986 252 T CB 2.526 71.266 68.868 -0.213 0.000 1.021 252 T HN -0.202 nan 8.240 nan 0.000 0.458 253 P HA 0.040 nan 4.420 nan 0.000 0.215 253 P C 0.033 177.209 177.300 -0.207 0.000 1.157 253 P CA 1.174 64.093 63.100 -0.303 0.000 0.863 253 P CB 0.105 31.750 31.700 -0.092 0.000 0.787 254 D N -2.660 117.636 120.400 -0.173 0.000 2.583 254 D HA 0.427 5.067 4.640 -0.000 0.000 0.248 254 D C -1.564 174.670 176.300 -0.110 0.000 1.209 254 D CA -0.659 53.277 54.000 -0.106 0.000 0.848 254 D CB 1.722 42.478 40.800 -0.073 0.000 1.431 254 D HN -0.191 nan 8.370 nan 0.000 0.436 255 V N 0.789 120.633 119.914 -0.116 0.000 3.242 255 V HA -0.021 4.099 4.120 -0.000 0.000 0.467 255 V C -0.670 175.253 176.094 -0.284 0.000 0.682 255 V CA 0.204 62.416 62.300 -0.145 0.000 2.006 255 V CB -1.069 30.747 31.823 -0.012 0.000 2.468 255 V HN 0.626 nan 8.190 nan 0.000 0.497 256 S N 2.900 118.224 115.700 -0.627 0.000 2.677 256 S HA 0.913 5.382 4.470 -0.000 0.000 0.304 256 S C -0.444 173.710 174.600 -0.744 0.000 1.108 256 S CA -0.327 57.400 58.200 -0.789 0.000 0.944 256 S CB 2.584 65.020 63.200 -1.273 0.000 1.127 256 S HN 1.494 nan 8.310 nan 0.000 0.511 257 V N 1.530 121.123 119.914 -0.534 0.000 2.789 257 V HA 0.718 4.838 4.120 -0.000 0.000 0.311 257 V C -1.501 174.468 176.094 -0.209 0.000 1.073 257 V CA -0.493 61.475 62.300 -0.553 0.000 0.921 257 V CB 1.928 33.057 31.823 -1.156 0.000 1.009 257 V HN 0.665 nan 8.190 nan 0.000 0.426 258 V N 5.049 124.899 119.914 -0.108 0.000 2.417 258 V HA 0.446 4.566 4.120 -0.000 0.000 0.291 258 V C -0.612 175.428 176.094 -0.090 0.000 1.024 258 V CA -0.435 61.849 62.300 -0.026 0.000 0.861 258 V CB 1.718 33.554 31.823 0.022 0.000 0.985 258 V HN 1.011 nan 8.190 nan 0.000 0.436 259 D N 4.563 124.928 120.400 -0.058 0.000 2.485 259 D HA 0.375 5.015 4.640 -0.000 0.000 0.229 259 D C -0.668 175.627 176.300 -0.007 0.000 1.101 259 D CA -0.373 53.602 54.000 -0.042 0.000 0.906 259 D CB 1.029 41.808 40.800 -0.035 0.000 1.019 259 D HN 0.353 nan 8.370 nan 0.000 0.516 260 L N 3.511 124.730 121.223 -0.008 0.000 2.276 260 L HA 0.547 4.886 4.340 -0.000 0.000 0.286 260 L C -0.643 176.257 176.870 0.050 0.000 1.061 260 L CA 0.116 54.953 54.840 -0.004 0.000 0.807 260 L CB 1.482 43.503 42.059 -0.064 0.000 1.177 260 L HN 0.307 nan 8.230 nan 0.000 0.429 261 T N 6.693 121.274 114.554 0.046 0.000 2.792 261 T HA 0.717 5.067 4.350 -0.000 0.000 0.280 261 T C -0.900 173.840 174.700 0.068 0.000 0.990 261 T CA -0.092 62.007 62.100 -0.002 0.000 0.960 261 T CB 0.698 69.494 68.868 -0.120 0.000 0.939 261 T HN 0.484 nan 8.240 nan 0.000 0.439 262 F N 0.528 120.304 119.950 -0.289 0.000 2.711 262 F HA 0.786 5.313 4.527 0.000 0.000 0.313 262 F C -1.179 174.495 175.800 -0.209 0.000 1.141 262 F CA -1.865 56.017 58.000 -0.197 0.000 0.941 262 F CB 1.425 40.382 39.000 -0.073 0.000 1.349 262 F HN 0.440 nan 8.300 nan 0.000 0.464 263 R N 1.785 122.083 120.500 -0.336 0.000 2.514 263 R HA 0.854 5.194 4.340 -0.000 0.000 0.301 263 R C -0.567 175.609 176.300 -0.207 0.000 0.962 263 R CA -0.606 55.292 56.100 -0.336 0.000 0.882 263 R CB 1.643 31.909 30.300 -0.058 0.000 1.143 263 R HN 1.132 nan 8.270 nan 0.000 0.452 264 A N 2.075 124.789 122.820 -0.177 0.000 2.272 264 A HA 0.268 4.588 4.320 -0.000 0.000 0.275 264 A C 0.567 178.216 177.584 0.108 0.000 1.096 264 A CA -0.370 51.718 52.037 0.085 0.000 0.822 264 A CB 0.794 19.924 19.000 0.216 0.000 1.088 264 A HN 0.860 nan 8.150 nan 0.000 0.495 265 T N -0.075 114.567 114.554 0.147 0.000 3.010 265 T HA 0.093 4.443 4.350 -0.000 0.000 0.252 265 T C 0.838 175.588 174.700 0.083 0.000 1.047 265 T CA 1.267 63.427 62.100 0.100 0.000 1.140 265 T CB -0.124 68.799 68.868 0.092 0.000 0.885 265 T HN 0.801 nan 8.240 nan 0.000 0.464 266 R N 1.161 121.724 120.500 0.105 0.000 2.803 266 R HA 0.515 4.855 4.340 -0.000 0.000 0.276 266 R C -1.590 174.784 176.300 0.123 0.000 0.978 266 R CA -0.932 55.219 56.100 0.084 0.000 0.939 266 R CB 0.937 31.268 30.300 0.051 0.000 1.179 266 R HN -0.118 nan 8.270 nan 0.000 0.472 267 D N 1.142 121.601 120.400 0.100 0.000 2.488 267 D HA 0.085 4.725 4.640 -0.000 0.000 0.238 267 D C -0.161 176.235 176.300 0.161 0.000 1.138 267 D CA 0.932 55.008 54.000 0.127 0.000 0.873 267 D CB 1.476 42.328 40.800 0.087 0.000 1.183 267 D HN 0.570 nan 8.370 nan 0.000 0.458 268 T N -0.658 114.033 114.554 0.229 0.000 2.637 268 T HA 0.524 4.874 4.350 -0.000 0.000 0.303 268 T C -1.416 173.389 174.700 0.176 0.000 1.288 268 T CA -0.520 61.706 62.100 0.210 0.000 1.040 268 T CB 1.039 70.094 68.868 0.311 0.000 1.644 268 T HN 0.384 nan 8.240 nan 0.000 0.480 269 S N 0.170 115.882 115.700 0.020 0.000 2.595 269 S HA 0.580 5.049 4.470 -0.000 0.000 0.281 269 S C 0.723 175.115 174.600 -0.346 0.000 1.117 269 S CA -0.672 57.499 58.200 -0.048 0.000 0.873 269 S CB 1.357 64.576 63.200 0.031 0.000 1.108 269 S HN 0.623 nan 8.310 nan 0.000 0.477 270 I N 1.449 121.843 120.570 -0.294 0.000 2.361 270 I HA -0.085 4.085 4.170 -0.000 0.000 0.251 270 I C 2.256 178.260 176.117 -0.188 0.000 1.133 270 I CA 1.723 62.821 61.300 -0.337 0.000 1.413 270 I CB -0.652 37.319 38.000 -0.048 0.000 1.073 270 I HN 0.785 nan 8.210 nan 0.000 0.424 271 Q N 0.346 120.096 119.800 -0.083 0.000 2.084 271 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 271 Q C 2.156 178.126 176.000 -0.051 0.000 0.978 271 Q CA 1.891 57.674 55.803 -0.034 0.000 0.844 271 Q CB -0.335 28.407 28.738 0.006 0.000 0.898 271 Q HN 0.542 nan 8.270 nan 0.000 0.426 272 E N 0.024 120.199 120.200 -0.042 0.000 2.058 272 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 272 E C 1.933 178.515 176.600 -0.031 0.000 0.997 272 E CA 1.201 57.635 56.400 0.056 0.000 0.801 272 E CB -0.218 29.609 29.700 0.212 0.000 0.746 272 E HN 0.367 nan 8.360 nan 0.000 0.450 273 I N 0.991 121.333 120.570 -0.381 0.000 2.179 273 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 273 I C 2.344 178.223 176.117 -0.398 0.000 1.088 273 I CA 1.340 62.238 61.300 -0.670 0.000 1.357 273 I CB -0.314 37.230 38.000 -0.761 0.000 1.051 273 I HN 0.101 nan 8.210 nan 0.000 0.409 274 D N 1.246 121.500 120.400 -0.244 0.000 2.106 274 D HA -0.230 4.410 4.640 -0.000 0.000 0.191 274 D C 2.156 178.372 176.300 -0.141 0.000 0.997 274 D CA 1.728 55.655 54.000 -0.121 0.000 0.834 274 D CB 0.070 40.897 40.800 0.046 0.000 0.956 274 D HN 0.160 nan 8.370 nan 0.000 0.448 275 K N -0.200 120.146 120.400 -0.091 0.000 2.097 275 K HA -0.016 4.304 4.320 -0.000 0.000 0.205 275 K C 2.192 178.737 176.600 -0.092 0.000 1.050 275 K CA 0.939 57.181 56.287 -0.076 0.000 0.938 275 K CB -0.118 32.372 32.500 -0.017 0.000 0.718 275 K HN 0.161 nan 8.250 nan 0.000 0.442 276 A N 1.679 124.469 122.820 -0.051 0.000 1.877 276 A HA -0.143 4.176 4.320 -0.000 0.000 0.216 276 A C 2.129 179.651 177.584 -0.103 0.000 1.186 276 A CA 1.269 53.319 52.037 0.021 0.000 0.620 276 A CB -0.598 18.556 19.000 0.257 0.000 0.822 276 A HN 0.155 nan 8.150 nan 0.000 0.443 277 I N -0.473 119.940 120.570 -0.262 0.000 2.226 277 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 277 I C 2.492 178.402 176.117 -0.345 0.000 1.100 277 I CA 1.640 62.727 61.300 -0.355 0.000 1.374 277 I CB -0.348 37.238 38.000 -0.689 0.000 1.057 277 I HN 0.322 nan 8.210 nan 0.000 0.413 278 K N 0.675 120.819 120.400 -0.428 0.000 2.002 278 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 278 K C 2.283 178.626 176.600 -0.428 0.000 1.048 278 K CA 1.157 57.013 56.287 -0.718 0.000 0.930 278 K CB -0.236 31.811 32.500 -0.755 0.000 0.714 278 K HN 0.085 nan 8.250 nan 0.000 0.438 279 K N 1.300 121.561 120.400 -0.232 0.000 2.063 279 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 279 K C 2.007 178.557 176.600 -0.084 0.000 1.048 279 K CA 1.694 57.921 56.287 -0.099 0.000 0.928 279 K CB -0.232 32.254 32.500 -0.024 0.000 0.713 279 K HN 0.154 nan 8.250 nan 0.000 0.442 280 A N 0.787 123.527 122.820 -0.133 0.000 1.972 280 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 280 A C 2.312 179.662 177.584 -0.390 0.000 1.169 280 A CA 1.913 53.740 52.037 -0.350 0.000 0.635 280 A CB -0.536 18.234 19.000 -0.384 0.000 0.810 280 A HN 0.434 nan 8.150 nan 0.000 0.446 281 A N -0.850 121.840 122.820 -0.217 0.000 2.015 281 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 281 A C 1.915 179.501 177.584 0.003 0.000 1.163 281 A CA 1.436 53.429 52.037 -0.073 0.000 0.646 281 A CB -0.329 18.718 19.000 0.078 0.000 0.806 281 A HN 0.635 nan 8.150 nan 0.000 0.448 282 Q N -0.616 119.181 119.800 -0.005 0.000 2.320 282 Q HA 0.094 4.433 4.340 -0.000 0.000 0.201 282 Q C 1.141 177.158 176.000 0.028 0.000 0.910 282 Q CA 0.799 56.632 55.803 0.051 0.000 0.946 282 Q CB 0.363 29.144 28.738 0.073 0.000 1.062 282 Q HN 0.866 nan 8.270 nan 0.000 0.503 283 T N -3.322 111.224 114.554 -0.012 0.000 2.232 283 T HA -0.030 4.320 4.350 -0.000 0.000 0.164 283 T C 1.142 175.877 174.700 0.058 0.000 0.764 283 T CA -0.046 62.088 62.100 0.056 0.000 0.938 283 T CB -0.858 68.105 68.868 0.159 0.000 2.863 283 T HN 0.173 nan 8.240 nan 0.000 0.384 284 Y N 1.115 121.431 120.300 0.027 0.000 2.639 284 Y HA 0.426 4.976 4.550 -0.000 0.000 0.297 284 Y C 1.793 177.715 175.900 0.037 0.000 1.151 284 Y CA 0.206 58.325 58.100 0.031 0.000 1.335 284 Y CB -0.688 37.795 38.460 0.037 0.000 0.994 284 Y HN 0.102 nan 8.280 nan 0.000 0.548 285 M N 0.319 119.698 119.600 -0.367 0.000 2.292 285 M HA 0.167 4.647 4.480 -0.000 0.000 0.286 285 M C 0.416 176.650 176.300 -0.110 0.000 1.002 285 M CA -0.224 54.919 55.300 -0.262 0.000 1.029 285 M CB -0.120 32.238 32.600 -0.403 0.000 1.537 285 M HN 0.136 nan 8.290 nan 0.000 0.543 286 K N 1.074 121.432 120.400 -0.070 0.000 2.543 286 K HA 0.113 4.433 4.320 -0.000 0.000 0.279 286 K C 1.217 177.818 176.600 0.001 0.000 1.001 286 K CA 1.530 57.814 56.287 -0.006 0.000 1.088 286 K CB 0.256 32.766 32.500 0.016 0.000 0.863 286 K HN 0.454 nan 8.250 nan 0.000 0.488 287 G N 3.819 112.628 108.800 0.015 0.000 2.527 287 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 287 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 287 G C 0.728 175.632 174.900 0.006 0.000 1.177 287 G CA 0.163 45.268 45.100 0.009 0.000 0.695 287 G HN 0.519 nan 8.290 nan 0.000 0.517 288 I N 0.783 121.350 120.570 -0.005 0.000 2.429 288 I HA 0.351 4.521 4.170 -0.000 0.000 0.247 288 I C 1.351 177.477 176.117 0.014 0.000 1.099 288 I CA 0.816 62.111 61.300 -0.009 0.000 1.422 288 I CB -0.559 37.420 38.000 -0.035 0.000 1.112 288 I HN 0.278 nan 8.210 nan 0.000 0.430 289 L N 0.958 122.187 121.223 0.011 0.000 2.322 289 L HA 0.646 4.986 4.340 -0.000 0.000 0.281 289 L C -0.261 176.676 176.870 0.112 0.000 1.014 289 L CA -0.141 54.727 54.840 0.046 0.000 0.815 289 L CB 1.588 43.639 42.059 -0.012 0.000 1.247 289 L HN 0.133 nan 8.230 nan 0.000 0.421 290 G N 2.956 111.872 108.800 0.193 0.000 2.818 290 G HA2 0.726 4.686 3.960 -0.000 0.000 0.286 290 G HA3 0.726 4.686 3.960 -0.000 0.000 0.286 290 G C -1.580 173.585 174.900 0.442 0.000 1.364 290 G CA -0.509 44.759 45.100 0.280 0.000 0.938 290 G HN 0.594 nan 8.290 nan 0.000 0.490 291 F N -2.162 117.878 119.950 0.149 0.000 2.754 291 F HA 0.893 5.420 4.527 -0.000 0.000 0.320 291 F C -0.732 175.131 175.800 0.105 0.000 1.156 291 F CA -1.443 56.666 58.000 0.181 0.000 0.950 291 F CB 1.814 40.971 39.000 0.261 0.000 1.388 291 F HN 0.728 nan 8.300 nan 0.000 0.485 292 T N -0.285 114.290 114.554 0.035 0.000 3.097 292 T HA 0.294 4.644 4.350 -0.000 0.000 0.332 292 T C -1.204 173.494 174.700 -0.003 0.000 1.269 292 T CA -0.499 61.526 62.100 -0.125 0.000 1.076 292 T CB 1.286 70.103 68.868 -0.085 0.000 1.209 292 T HN 0.738 nan 8.240 nan 0.000 0.474 293 D N 2.712 123.092 120.400 -0.033 0.000 2.340 293 D HA 0.161 4.801 4.640 -0.000 0.000 0.217 293 D C 0.442 176.732 176.300 -0.016 0.000 1.081 293 D CA 0.169 54.182 54.000 0.023 0.000 0.842 293 D CB 0.903 41.732 40.800 0.049 0.000 0.934 293 D HN 0.627 nan 8.370 nan 0.000 0.511 294 E N 0.860 121.026 120.200 -0.057 0.000 2.280 294 E HA 0.148 4.497 4.350 -0.000 0.000 0.261 294 E C 0.206 176.778 176.600 -0.046 0.000 1.088 294 E CA -0.488 55.870 56.400 -0.070 0.000 0.915 294 E CB 1.077 30.699 29.700 -0.129 0.000 1.141 294 E HN -0.102 nan 8.360 nan 0.000 0.433 295 E N 1.703 121.874 120.200 -0.049 0.000 2.325 295 E HA 0.128 4.478 4.350 -0.000 0.000 0.295 295 E C -0.160 176.404 176.600 -0.059 0.000 1.461 295 E CA -0.014 56.371 56.400 -0.024 0.000 1.698 295 E CB -0.481 29.208 29.700 -0.018 0.000 1.496 295 E HN 0.315 nan 8.360 nan 0.000 0.474 296 L N 0.391 121.554 121.223 -0.099 0.000 2.479 296 L HA 0.346 4.686 4.340 -0.000 0.000 0.248 296 L C 0.689 177.461 176.870 -0.162 0.000 1.205 296 L CA -0.734 53.977 54.840 -0.214 0.000 0.817 296 L CB 0.351 42.144 42.059 -0.444 0.000 1.162 296 L HN -0.014 nan 8.230 nan 0.000 0.486 297 V N -3.315 116.447 119.914 -0.253 0.000 3.049 297 V HA 0.340 4.460 4.120 -0.000 0.000 0.309 297 V C 0.681 176.582 176.094 -0.323 0.000 1.148 297 V CA -0.159 62.004 62.300 -0.229 0.000 0.990 297 V CB 1.357 33.134 31.823 -0.075 0.000 1.039 297 V HN 0.914 nan 8.190 nan 0.000 0.430 298 S N 2.795 118.299 115.700 -0.328 0.000 2.445 298 S HA -0.393 4.077 4.470 -0.000 0.000 0.293 298 S C 2.006 176.587 174.600 -0.032 0.000 1.163 298 S CA 2.899 61.035 58.200 -0.107 0.000 1.287 298 S CB -1.600 61.673 63.200 0.121 0.000 1.234 298 S HN 2.291 nan 8.310 nan 0.000 0.446 299 A N 2.246 125.026 122.820 -0.066 0.000 1.997 299 A HA -0.204 4.116 4.320 -0.000 0.000 0.221 299 A C 1.878 179.380 177.584 -0.137 0.000 1.172 299 A CA 1.959 53.944 52.037 -0.088 0.000 0.645 299 A CB -1.037 17.906 19.000 -0.095 0.000 0.813 299 A HN 0.655 nan 8.150 nan 0.000 0.454 300 D N -1.437 118.825 120.400 -0.229 0.000 2.378 300 D HA -0.051 4.589 4.640 -0.000 0.000 0.222 300 D C 0.631 176.574 176.300 -0.595 0.000 0.980 300 D CA 0.844 54.580 54.000 -0.439 0.000 0.907 300 D CB -0.191 40.227 40.800 -0.636 0.000 0.899 300 D HN 0.627 nan 8.370 nan 0.000 0.527 301 F N 0.220 120.011 119.950 -0.265 0.000 2.678 301 F HA 0.258 4.785 4.527 -0.000 0.000 0.305 301 F C 1.120 176.855 175.800 -0.110 0.000 1.090 301 F CA -0.483 57.408 58.000 -0.181 0.000 1.272 301 F CB 0.304 39.202 39.000 -0.170 0.000 1.060 301 F HN -0.259 nan 8.300 nan 0.000 0.576 302 I N 2.142 122.709 120.570 -0.005 0.000 2.826 302 I HA -0.183 3.987 4.170 -0.000 0.000 0.295 302 I C 0.531 176.577 176.117 -0.119 0.000 1.213 302 I CA 0.562 61.836 61.300 -0.043 0.000 1.436 302 I CB -0.027 37.905 38.000 -0.113 0.000 1.348 302 I HN 0.379 nan 8.210 nan 0.000 0.570 303 N N 2.729 121.312 118.700 -0.195 0.000 2.850 303 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 303 N C -0.088 175.358 175.510 -0.107 0.000 1.060 303 N CA 0.823 53.494 53.050 -0.631 0.000 0.825 303 N CB -0.977 37.121 38.487 -0.649 0.000 1.132 303 N HN 0.676 nan 8.380 nan 0.000 0.564 304 D N 1.366 121.832 120.400 0.109 0.000 2.365 304 D HA 0.102 4.742 4.640 -0.000 0.000 0.237 304 D C 1.052 177.514 176.300 0.270 0.000 1.190 304 D CA -0.222 53.881 54.000 0.171 0.000 0.867 304 D CB -0.076 40.835 40.800 0.184 0.000 1.050 304 D HN 0.419 nan 8.370 nan 0.000 0.491 305 N N 2.694 121.501 118.700 0.178 0.000 2.501 305 N HA -0.052 4.688 4.740 -0.000 0.000 0.195 305 N C 0.046 175.540 175.510 -0.027 0.000 1.213 305 N CA -0.406 52.608 53.050 -0.060 0.000 0.864 305 N CB 0.367 38.513 38.487 -0.569 0.000 0.999 305 N HN -0.011 nan 8.380 nan 0.000 0.454 306 R N 0.525 121.066 120.500 0.069 0.000 2.490 306 R HA 0.203 4.543 4.340 -0.000 0.000 0.278 306 R C 1.078 177.439 176.300 0.102 0.000 1.069 306 R CA -0.193 55.951 56.100 0.072 0.000 1.080 306 R CB 0.909 31.270 30.300 0.102 0.000 1.030 306 R HN -0.008 nan 8.270 nan 0.000 0.491 307 S N -0.143 115.597 115.700 0.066 0.000 2.399 307 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 307 S C 0.509 175.151 174.600 0.070 0.000 1.022 307 S CA 1.259 59.497 58.200 0.063 0.000 0.983 307 S CB 0.014 63.221 63.200 0.013 0.000 0.803 307 S HN 0.563 nan 8.310 nan 0.000 0.480 308 S N -0.180 115.574 115.700 0.090 0.000 2.566 308 S HA 0.471 4.941 4.470 -0.000 0.000 0.273 308 S C -1.460 173.249 174.600 0.180 0.000 1.157 308 S CA -0.630 57.640 58.200 0.116 0.000 0.938 308 S CB 1.855 65.076 63.200 0.036 0.000 1.087 308 S HN 0.046 nan 8.310 nan 0.000 0.474 309 V N 7.297 127.358 119.914 0.244 0.000 2.325 309 V HA 0.532 4.652 4.120 -0.000 0.000 0.280 309 V C -0.874 175.433 176.094 0.354 0.000 1.016 309 V CA -0.610 61.878 62.300 0.313 0.000 0.818 309 V CB 0.560 32.614 31.823 0.385 0.000 1.019 309 V HN 0.928 nan 8.190 nan 0.000 0.434 310 Y N 5.358 125.797 120.300 0.231 0.000 2.717 310 Y HA 0.216 4.765 4.550 -0.000 0.000 0.330 310 Y C 0.451 176.525 175.900 0.290 0.000 1.217 310 Y CA 0.215 58.436 58.100 0.202 0.000 1.506 310 Y CB 0.685 39.230 38.460 0.141 0.000 1.268 310 Y HN 0.755 nan 8.280 nan 0.000 0.561 311 D N 4.733 124.874 120.400 -0.432 0.000 2.485 311 D HA 0.081 4.721 4.640 -0.000 0.000 0.221 311 D C 0.796 176.666 176.300 -0.718 0.000 1.112 311 D CA 0.193 54.015 54.000 -0.296 0.000 0.911 311 D CB 1.211 42.081 40.800 0.116 0.000 1.019 311 D HN 0.789 nan 8.370 nan 0.000 0.516 312 S N 3.658 118.954 115.700 -0.674 0.000 2.359 312 S HA -0.181 4.289 4.470 -0.000 0.000 0.222 312 S C 1.801 176.348 174.600 -0.090 0.000 1.038 312 S CA 1.091 59.086 58.200 -0.342 0.000 1.051 312 S CB 0.118 63.359 63.200 0.067 0.000 0.944 312 S HN 0.402 nan 8.310 nan 0.000 0.433 313 K N 1.295 121.680 120.400 -0.025 0.000 2.044 313 K HA -0.029 4.290 4.320 -0.000 0.000 0.210 313 K C 2.343 178.959 176.600 0.027 0.000 1.049 313 K CA 1.402 57.702 56.287 0.021 0.000 0.927 313 K CB -1.134 31.385 32.500 0.032 0.000 0.713 313 K HN 0.472 nan 8.250 nan 0.000 0.443 314 A N 0.754 123.588 122.820 0.022 0.000 1.933 314 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 314 A C 2.346 179.952 177.584 0.037 0.000 1.175 314 A CA 2.195 54.256 52.037 0.041 0.000 0.628 314 A CB -0.768 18.270 19.000 0.062 0.000 0.814 314 A HN 0.342 nan 8.150 nan 0.000 0.444 315 T N 0.390 114.959 114.554 0.026 0.000 2.698 315 T HA -0.017 4.333 4.350 -0.000 0.000 0.260 315 T C 1.833 176.599 174.700 0.109 0.000 1.044 315 T CA 1.354 63.516 62.100 0.103 0.000 1.149 315 T CB -0.430 68.577 68.868 0.232 0.000 0.864 315 T HN 0.356 nan 8.240 nan 0.000 0.419 316 L N 0.902 122.186 121.223 0.102 0.000 2.127 316 L HA -0.155 4.185 4.340 -0.000 0.000 0.211 316 L C 2.717 179.633 176.870 0.077 0.000 1.089 316 L CA 1.401 56.295 54.840 0.091 0.000 0.757 316 L CB -0.580 41.528 42.059 0.082 0.000 0.899 316 L HN 0.332 nan 8.230 nan 0.000 0.434 317 Q N -0.538 119.302 119.800 0.066 0.000 2.389 317 Q HA 0.011 4.351 4.340 -0.000 0.000 0.204 317 Q C 0.448 176.484 176.000 0.060 0.000 0.944 317 Q CA 0.440 56.278 55.803 0.057 0.000 0.908 317 Q CB 0.330 29.097 28.738 0.048 0.000 1.002 317 Q HN 0.481 nan 8.270 nan 0.000 0.493 318 N N 0.746 119.488 118.700 0.070 0.000 2.541 318 N HA 0.177 4.917 4.740 -0.000 0.000 0.297 318 N C -0.997 174.568 175.510 0.091 0.000 1.503 318 N CA 0.031 53.122 53.050 0.069 0.000 0.919 318 N CB 0.613 39.134 38.487 0.057 0.000 1.305 318 N HN 0.110 nan 8.380 nan 0.000 0.501 319 N N 0.345 119.109 118.700 0.107 0.000 2.381 319 N HA 0.427 5.167 4.740 -0.000 0.000 0.294 319 N C -0.392 175.190 175.510 0.119 0.000 1.216 319 N CA -0.507 52.628 53.050 0.141 0.000 0.803 319 N CB 2.241 40.849 38.487 0.202 0.000 1.372 319 N HN 0.013 nan 8.380 nan 0.000 0.500 320 L N 3.268 124.562 121.223 0.119 0.000 2.418 320 L HA 0.132 4.472 4.340 -0.000 0.000 0.274 320 L C -0.716 176.212 176.870 0.096 0.000 1.135 320 L CA -1.109 53.780 54.840 0.082 0.000 0.870 320 L CB 0.510 42.597 42.059 0.046 0.000 1.154 320 L HN 0.426 nan 8.230 nan 0.000 0.462 321 P HA -0.211 nan 4.420 nan 0.000 0.220 321 P C 0.873 178.219 177.300 0.077 0.000 1.155 321 P CA 1.746 64.887 63.100 0.069 0.000 0.880 321 P CB 0.270 31.998 31.700 0.047 0.000 0.790 322 G N -1.275 107.567 108.800 0.069 0.000 3.969 322 G HA2 0.131 4.091 3.960 -0.000 0.000 0.291 322 G HA3 0.131 4.091 3.960 -0.000 0.000 0.291 322 G C 0.022 174.970 174.900 0.080 0.000 1.016 322 G CA -0.113 45.030 45.100 0.071 0.000 0.819 322 G HN 0.192 nan 8.290 nan 0.000 0.493 323 E N 0.834 121.091 120.200 0.096 0.000 2.408 323 E HA 0.334 4.684 4.350 -0.000 0.000 0.259 323 E C 0.949 177.644 176.600 0.158 0.000 1.110 323 E CA 0.304 56.727 56.400 0.039 0.000 0.929 323 E CB 0.642 30.295 29.700 -0.079 0.000 0.971 323 E HN 0.141 nan 8.360 nan 0.000 0.438 324 K N 2.157 122.587 120.400 0.050 0.000 2.517 324 K HA 0.255 4.575 4.320 -0.000 0.000 0.210 324 K C 0.663 177.373 176.600 0.184 0.000 1.166 324 K CA -0.282 56.156 56.287 0.252 0.000 1.030 324 K CB 0.916 33.498 32.500 0.137 0.000 0.974 324 K HN 0.245 nan 8.250 nan 0.000 0.585 325 R N -0.438 119.840 120.500 -0.369 0.000 3.372 325 R HA 0.188 4.528 4.340 -0.000 0.000 0.150 325 R C 0.038 175.784 176.300 -0.923 0.000 0.739 325 R CA -0.075 55.808 56.100 -0.361 0.000 1.041 325 R CB -0.256 29.962 30.300 -0.137 0.000 1.530 325 R HN -0.037 nan 8.270 nan 0.000 0.534 326 F N 2.551 121.918 119.950 -0.973 0.000 2.494 326 F HA 0.238 4.765 4.527 0.000 0.000 0.369 326 F C -0.615 174.544 175.800 -1.068 0.000 1.098 326 F CA 0.221 57.752 58.000 -0.782 0.000 1.154 326 F CB 0.114 38.852 39.000 -0.437 0.000 1.103 326 F HN -0.168 nan 8.300 nan 0.000 0.549 327 F N 4.288 123.899 119.950 -0.566 0.000 2.603 327 F HA 0.458 4.985 4.527 -0.000 0.000 0.317 327 F C -0.544 175.159 175.800 -0.162 0.000 1.066 327 F CA -1.306 56.512 58.000 -0.303 0.000 0.941 327 F CB 1.828 40.666 39.000 -0.270 0.000 1.291 327 F HN 0.114 nan 8.300 nan 0.000 0.472 328 K N 1.804 122.334 120.400 0.217 0.000 2.463 328 K HA 0.723 5.043 4.320 -0.000 0.000 0.255 328 K C -2.098 174.615 176.600 0.188 0.000 0.942 328 K CA -0.421 55.960 56.287 0.156 0.000 0.814 328 K CB 1.723 34.274 32.500 0.085 0.000 1.122 328 K HN 0.532 nan 8.250 nan 0.000 0.425 329 V N 4.517 124.527 119.914 0.160 0.000 2.417 329 V HA 0.383 4.503 4.120 -0.000 0.000 0.291 329 V C -0.447 175.710 176.094 0.104 0.000 1.024 329 V CA -0.870 61.518 62.300 0.146 0.000 0.861 329 V CB 1.713 33.556 31.823 0.032 0.000 0.985 329 V HN 0.517 nan 8.190 nan 0.000 0.436 330 V N 3.767 123.764 119.914 0.138 0.000 2.513 330 V HA 0.740 4.860 4.120 -0.000 0.000 0.299 330 V C -0.026 176.080 176.094 0.020 0.000 1.035 330 V CA -0.142 62.157 62.300 -0.002 0.000 0.889 330 V CB 1.927 33.700 31.823 -0.082 0.000 0.988 330 V HN 0.891 nan 8.190 nan 0.000 0.440 331 S N 3.301 118.950 115.700 -0.085 0.000 2.536 331 S HA 0.699 5.169 4.470 -0.000 0.000 0.271 331 S C -1.746 172.773 174.600 -0.135 0.000 1.134 331 S CA -0.569 57.633 58.200 0.003 0.000 0.897 331 S CB 0.985 64.255 63.200 0.116 0.000 1.094 331 S HN 0.525 nan 8.310 nan 0.000 0.473 332 W N 3.006 124.216 121.300 -0.150 0.000 2.485 332 W HA 0.748 5.408 4.660 -0.000 0.000 0.364 332 W C -0.574 175.913 176.519 -0.054 0.000 1.171 332 W CA -0.280 56.857 57.345 -0.346 0.000 1.304 332 W CB 0.720 29.450 29.460 -1.216 0.000 1.335 332 W HN 0.696 nan 8.180 nan 0.000 0.643 333 Y N -1.496 118.807 120.300 0.006 0.000 2.573 333 Y HA 0.237 4.787 4.550 -0.000 0.000 0.328 333 Y C -1.100 174.840 175.900 0.068 0.000 1.170 333 Y CA -1.836 56.292 58.100 0.047 0.000 1.078 333 Y CB 0.678 39.155 38.460 0.028 0.000 1.341 333 Y HN 0.371 nan 8.280 nan 0.000 0.459 334 D N 3.983 124.518 120.400 0.224 0.000 2.563 334 D HA 0.060 4.700 4.640 -0.000 0.000 0.222 334 D C 0.522 176.979 176.300 0.260 0.000 1.145 334 D CA 0.243 54.360 54.000 0.195 0.000 1.001 334 D CB 0.061 41.047 40.800 0.311 0.000 1.049 334 D HN 0.780 nan 8.370 nan 0.000 0.515 335 N N 3.247 122.023 118.700 0.127 0.000 2.217 335 N HA -0.340 4.400 4.740 -0.000 0.000 0.195 335 N C 1.060 176.761 175.510 0.319 0.000 0.950 335 N CA 1.803 55.013 53.050 0.268 0.000 0.910 335 N CB -0.376 38.151 38.487 0.068 0.000 1.073 335 N HN 0.559 nan 8.380 nan 0.000 0.663 336 E N -0.121 120.266 120.200 0.312 0.000 2.001 336 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 336 E C 1.925 178.734 176.600 0.349 0.000 0.994 336 E CA 0.603 57.212 56.400 0.348 0.000 0.815 336 E CB -0.444 29.502 29.700 0.411 0.000 0.770 336 E HN 0.425 nan 8.360 nan 0.000 0.453 337 W N 1.570 122.917 121.300 0.079 0.000 2.274 337 W HA -0.357 4.303 4.660 -0.000 0.000 0.333 337 W C 2.536 179.142 176.519 0.145 0.000 1.290 337 W CA 1.954 59.298 57.345 -0.001 0.000 1.208 337 W CB -0.410 29.007 29.460 -0.072 0.000 1.155 337 W HN 0.152 nan 8.180 nan 0.000 0.462 338 A N -0.225 122.748 122.820 0.256 0.000 1.881 338 A HA -0.363 3.957 4.320 -0.000 0.000 0.219 338 A C 1.757 179.418 177.584 0.128 0.000 1.215 338 A CA 2.351 54.465 52.037 0.128 0.000 0.648 338 A CB -1.994 17.134 19.000 0.215 0.000 0.832 338 A HN 0.600 nan 8.150 nan 0.000 0.455 339 Y N 1.455 121.801 120.300 0.076 0.000 2.069 339 Y HA -0.278 4.272 4.550 -0.000 0.000 0.278 339 Y C 2.848 178.739 175.900 -0.016 0.000 1.175 339 Y CA 1.690 59.812 58.100 0.037 0.000 1.134 339 Y CB -0.793 37.711 38.460 0.074 0.000 0.965 339 Y HN 0.328 nan 8.280 nan 0.000 0.498 340 S N -0.556 115.095 115.700 -0.083 0.000 2.359 340 S HA -0.307 4.163 4.470 -0.000 0.000 0.223 340 S C 1.658 176.045 174.600 -0.356 0.000 1.039 340 S CA 1.822 59.863 58.200 -0.265 0.000 1.042 340 S CB -0.693 62.353 63.200 -0.256 0.000 0.915 340 S HN 0.655 nan 8.310 nan 0.000 0.439 341 H N 1.120 119.946 119.070 -0.406 0.000 2.352 341 H HA 0.049 4.605 4.556 -0.000 0.000 0.299 341 H C 2.447 177.607 175.328 -0.279 0.000 1.097 341 H CA 1.404 57.237 56.048 -0.359 0.000 1.311 341 H CB -0.044 29.509 29.762 -0.349 0.000 1.377 341 H HN 0.073 nan 8.280 nan 0.000 0.504 342 R N 0.253 120.670 120.500 -0.138 0.000 2.096 342 R HA -0.115 4.225 4.340 -0.000 0.000 0.240 342 R C 2.439 178.587 176.300 -0.255 0.000 1.139 342 R CA 1.004 57.001 56.100 -0.172 0.000 0.952 342 R CB -1.111 29.103 30.300 -0.144 0.000 0.854 342 R HN 0.253 nan 8.270 nan 0.000 0.436 343 V N 0.857 120.537 119.914 -0.391 0.000 2.282 343 V HA -0.257 3.863 4.120 -0.000 0.000 0.249 343 V C 2.625 178.566 176.094 -0.255 0.000 1.057 343 V CA 1.949 64.034 62.300 -0.359 0.000 1.032 343 V CB -0.576 30.995 31.823 -0.420 0.000 0.645 343 V HN 0.047 nan 8.190 nan 0.000 0.447 344 V N 0.223 119.979 119.914 -0.264 0.000 2.255 344 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 344 V C 2.307 178.288 176.094 -0.187 0.000 1.051 344 V CA 2.327 64.486 62.300 -0.235 0.000 1.018 344 V CB -0.870 30.782 31.823 -0.285 0.000 0.641 344 V HN 0.575 nan 8.190 nan 0.000 0.445 345 D N -0.071 120.230 120.400 -0.163 0.000 2.172 345 D HA -0.199 4.441 4.640 -0.000 0.000 0.196 345 D C 1.981 178.225 176.300 -0.093 0.000 0.999 345 D CA 1.447 55.381 54.000 -0.111 0.000 0.856 345 D CB -0.289 40.453 40.800 -0.096 0.000 0.934 345 D HN 0.379 nan 8.370 nan 0.000 0.453 346 L N 0.570 121.713 121.223 -0.134 0.000 2.056 346 L HA -0.100 4.239 4.340 -0.000 0.000 0.207 346 L C 2.288 179.089 176.870 -0.115 0.000 1.078 346 L CA 1.166 55.931 54.840 -0.125 0.000 0.749 346 L CB -0.441 41.518 42.059 -0.166 0.000 0.901 346 L HN -0.148 nan 8.230 nan 0.000 0.433 347 V N 0.074 119.894 119.914 -0.157 0.000 2.343 347 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 347 V C 2.735 178.660 176.094 -0.282 0.000 1.051 347 V CA 2.104 64.277 62.300 -0.211 0.000 1.036 347 V CB -0.625 31.068 31.823 -0.218 0.000 0.654 347 V HN 0.467 nan 8.190 nan 0.000 0.451 348 R N -1.445 118.935 120.500 -0.200 0.000 2.075 348 R HA -0.175 4.165 4.340 -0.000 0.000 0.232 348 R C 2.302 178.538 176.300 -0.106 0.000 1.126 348 R CA 1.926 57.919 56.100 -0.178 0.000 0.963 348 R CB -0.526 29.701 30.300 -0.122 0.000 0.858 348 R HN 0.604 nan 8.270 nan 0.000 0.435 349 Y N 1.413 121.620 120.300 -0.156 0.000 2.089 349 Y HA -0.231 4.319 4.550 -0.000 0.000 0.282 349 Y C 2.339 178.195 175.900 -0.074 0.000 1.139 349 Y CA 1.767 59.809 58.100 -0.097 0.000 1.123 349 Y CB -0.227 38.177 38.460 -0.093 0.000 0.980 349 Y HN -0.106 nan 8.280 nan 0.000 0.493 350 M N -0.206 119.389 119.600 -0.008 0.000 2.082 350 M HA -0.323 4.157 4.480 -0.000 0.000 0.258 350 M C 2.447 178.787 176.300 0.066 0.000 1.069 350 M CA 2.029 57.284 55.300 -0.075 0.000 1.102 350 M CB -0.666 31.789 32.600 -0.242 0.000 1.336 350 M HN 0.474 nan 8.290 nan 0.000 0.404 351 A N 0.221 122.946 122.820 -0.158 0.000 1.883 351 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 351 A C 2.342 179.880 177.584 -0.077 0.000 1.186 351 A CA 2.164 54.065 52.037 -0.227 0.000 0.624 351 A CB -1.102 17.531 19.000 -0.612 0.000 0.822 351 A HN 0.546 nan 8.150 nan 0.000 0.444 352 A N -0.799 121.936 122.820 -0.141 0.000 1.972 352 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 352 A C 2.113 179.619 177.584 -0.130 0.000 1.169 352 A CA 2.030 53.986 52.037 -0.135 0.000 0.635 352 A CB -0.340 18.559 19.000 -0.168 0.000 0.810 352 A HN 0.567 nan 8.150 nan 0.000 0.446 353 K N -0.834 119.476 120.400 -0.151 0.000 2.211 353 K HA -0.059 4.261 4.320 -0.000 0.000 0.201 353 K C 1.082 177.690 176.600 0.014 0.000 1.052 353 K CA 0.890 57.116 56.287 -0.102 0.000 0.973 353 K CB 0.013 32.434 32.500 -0.132 0.000 0.766 353 K HN 0.304 nan 8.250 nan 0.000 0.466 354 D N 0.641 121.110 120.400 0.115 0.000 2.144 354 D HA -0.121 4.519 4.640 -0.000 0.000 0.200 354 D C 1.690 178.032 176.300 0.070 0.000 0.978 354 D CA 1.261 55.341 54.000 0.133 0.000 0.833 354 D CB 0.061 41.017 40.800 0.260 0.000 0.961 354 D HN 0.329 nan 8.370 nan 0.000 0.470 355 A N 1.218 124.070 122.820 0.055 0.000 1.872 355 A HA 0.030 4.350 4.320 -0.000 0.000 0.214 355 A C 2.352 179.937 177.584 0.002 0.000 1.187 355 A CA 1.955 54.008 52.037 0.028 0.000 0.614 355 A CB -0.743 18.265 19.000 0.014 0.000 0.826 355 A HN 0.210 nan 8.150 nan 0.000 0.442 356 A N 0.642 123.453 122.820 -0.016 0.000 1.873 356 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 356 A C 2.432 180.004 177.584 -0.020 0.000 1.193 356 A CA 2.691 54.713 52.037 -0.024 0.000 0.629 356 A CB -1.195 17.780 19.000 -0.041 0.000 0.826 356 A HN 1.126 nan 8.150 nan 0.000 0.447 357 S N -1.157 114.529 115.700 -0.022 0.000 2.595 357 S HA 0.234 4.704 4.470 -0.000 0.000 0.235 357 S C 0.718 175.309 174.600 -0.016 0.000 0.974 357 S CA 0.690 58.875 58.200 -0.026 0.000 0.942 357 S CB -0.810 62.365 63.200 -0.041 0.000 0.766 357 S HN 0.991 nan 8.310 nan 0.000 0.536 358 S N 0.000 115.696 115.700 -0.006 0.000 2.498 358 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 358 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 358 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517