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 1sqq_1_B DATA FIRST_RESID 17 DATA SEQUENCE VPPHPQDLEF TRLPNGLVIA SLENYAPASR IGLFIKAGSR YENSNNLGTS DATA SEQUENCE HLLRLASSLT TKGASSFKIT RGIEAVGGKL SVTSTRENMA YTVECLRDDV DATA SEQUENCE DILMEFLLNV TTAPEFRRWE VAALQPQLRI DKAVALQNPQ AHVIENLHAA DATA SEQUENCE AYRNALANSL YCPDYRIGKV TPVELHDYVQ NHFTSARMAL IGLGVSHPVL DATA SEQUENCE KQVAEQFLNI RGGLGLSGAK AKYHGGEIRE QNGDSLVHAA LVAESAAIGS DATA SEQUENCE AEANAFSVLQ HVLGAGPHVK RGSNATSSLY QAVAKGVHQP FDVSAFNASY DATA SEQUENCE SDSGLFGFYT ISQAASAGDV IKAAYNQVKT IAQGNLSNPD VQAAKNKLKA DATA SEQUENCE GYLMSVESSE GFLDEVGSQA LAAGSYTPPS TVLQQIDAVA DADVINAAKK DATA SEQUENCE FVSGRKSMAA SGNLGHTPFI DEL 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 17 V HA 0.000 nan 4.120 nan 0.000 0.244 17 V C 0.000 176.057 176.094 -0.062 0.000 1.182 17 V CA 0.000 62.266 62.300 -0.057 0.000 1.235 17 V CB 0.000 31.775 31.823 -0.080 0.000 1.184 18 P HA 0.748 nan 4.420 nan 0.000 0.278 18 P C -2.658 174.583 177.300 -0.099 0.000 1.266 18 P CA -0.879 62.181 63.100 -0.066 0.000 0.807 18 P CB 0.521 32.198 31.700 -0.038 0.000 1.094 19 P HA 0.141 nan 4.420 nan 0.000 0.289 19 P C -0.666 176.542 177.300 -0.152 0.000 1.299 19 P CA -0.490 62.469 63.100 -0.234 0.000 0.766 19 P CB -0.215 31.380 31.700 -0.175 0.000 1.226 20 H N -1.743 117.335 119.070 0.013 0.000 3.103 20 H HA -0.065 4.491 4.556 -0.000 0.000 0.245 20 H C -1.696 173.665 175.328 0.055 0.000 0.777 20 H CA -0.898 55.167 56.048 0.030 0.000 1.463 20 H CB -1.656 28.125 29.762 0.032 0.000 1.332 20 H HN 0.322 nan 8.280 nan 0.000 0.489 21 P HA -0.074 nan 4.420 nan 0.000 0.282 21 P C 0.271 177.654 177.300 0.140 0.000 1.273 21 P CA 0.130 63.296 63.100 0.111 0.000 0.809 21 P CB 0.608 32.340 31.700 0.054 0.000 1.246 22 Q N -0.504 119.342 119.800 0.075 0.000 2.486 22 Q HA 0.354 4.694 4.340 -0.000 0.000 0.274 22 Q C -0.978 175.033 176.000 0.019 0.000 1.076 22 Q CA -0.565 55.266 55.803 0.047 0.000 0.872 22 Q CB 0.925 29.663 28.738 -0.000 0.000 1.383 22 Q HN 0.336 nan 8.270 nan 0.000 0.478 23 D N 0.858 121.265 120.400 0.012 0.000 2.181 23 D HA 0.298 4.938 4.640 -0.000 0.000 0.248 23 D C -0.204 176.087 176.300 -0.016 0.000 1.020 23 D CA -0.616 53.390 54.000 0.010 0.000 0.891 23 D CB 1.035 41.848 40.800 0.022 0.000 1.187 23 D HN 0.297 nan 8.370 nan 0.000 0.443 24 L N 1.485 122.694 121.223 -0.023 0.000 2.559 24 L HA -0.041 4.299 4.340 -0.000 0.000 0.282 24 L C 0.258 177.094 176.870 -0.057 0.000 1.232 24 L CA 0.674 55.476 54.840 -0.063 0.000 0.885 24 L CB 0.215 42.133 42.059 -0.235 0.000 1.131 24 L HN 0.214 nan 8.230 nan 0.000 0.498 25 E N 5.319 125.457 120.200 -0.103 0.000 2.191 25 E HA 0.330 4.680 4.350 -0.000 0.000 0.274 25 E C -1.385 175.142 176.600 -0.122 0.000 0.948 25 E CA -0.492 55.746 56.400 -0.270 0.000 0.802 25 E CB 2.408 31.682 29.700 -0.710 0.000 1.137 25 E HN 0.470 nan 8.360 nan 0.000 0.397 26 F N 0.874 120.705 119.950 -0.199 0.000 2.573 26 F HA 0.276 4.803 4.527 -0.000 0.000 0.316 26 F C -1.111 174.733 175.800 0.073 0.000 1.148 26 F CA -0.241 57.771 58.000 0.020 0.000 0.940 26 F CB 2.082 41.099 39.000 0.028 0.000 1.214 26 F HN 0.166 nan 8.300 nan 0.000 0.448 27 T N 6.045 120.498 114.554 -0.168 0.000 2.965 27 T HA 0.358 4.708 4.350 -0.000 0.000 0.306 27 T C -0.596 173.976 174.700 -0.213 0.000 0.991 27 T CA -0.651 61.432 62.100 -0.028 0.000 1.001 27 T CB 0.965 69.901 68.868 0.114 0.000 0.984 27 T HN 0.473 nan 8.240 nan 0.000 0.446 28 R N 3.189 123.662 120.500 -0.046 0.000 2.316 28 R HA 0.371 4.711 4.340 -0.000 0.000 0.314 28 R C 0.005 176.293 176.300 -0.020 0.000 1.069 28 R CA -0.336 55.746 56.100 -0.029 0.000 0.959 28 R CB 0.653 31.000 30.300 0.079 0.000 0.987 28 R HN 0.504 nan 8.270 nan 0.000 0.446 29 L N 5.034 126.230 121.223 -0.045 0.000 2.439 29 L HA 0.207 4.547 4.340 -0.000 0.000 0.261 29 L C -1.251 175.611 176.870 -0.012 0.000 1.153 29 L CA -1.908 52.915 54.840 -0.028 0.000 0.808 29 L CB 0.821 42.854 42.059 -0.044 0.000 1.126 29 L HN 0.354 nan 8.230 nan 0.000 0.460 30 P HA -0.060 nan 4.420 nan 0.000 0.229 30 P C 0.486 177.783 177.300 -0.004 0.000 1.160 30 P CA 0.583 63.682 63.100 -0.001 0.000 0.777 30 P CB -0.012 31.687 31.700 -0.002 0.000 0.814 31 N N -0.680 118.013 118.700 -0.011 0.000 2.461 31 N HA 0.077 4.817 4.740 -0.000 0.000 0.188 31 N C 1.275 176.779 175.510 -0.009 0.000 1.134 31 N CA 0.749 53.792 53.050 -0.012 0.000 0.878 31 N CB -0.902 37.574 38.487 -0.017 0.000 0.972 31 N HN 0.165 nan 8.380 nan 0.000 0.456 32 G N -0.492 108.304 108.800 -0.008 0.000 2.213 32 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.236 32 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.236 32 G C -0.212 174.679 174.900 -0.015 0.000 0.991 32 G CA 0.119 45.217 45.100 -0.003 0.000 0.629 32 G HN 0.449 nan 8.290 nan 0.000 0.517 33 L N 1.469 122.674 121.223 -0.029 0.000 2.485 33 L HA 0.545 4.885 4.340 -0.000 0.000 0.275 33 L C 0.580 177.396 176.870 -0.091 0.000 1.207 33 L CA 0.063 54.874 54.840 -0.049 0.000 0.855 33 L CB 1.093 43.123 42.059 -0.048 0.000 1.114 33 L HN 0.065 nan 8.230 nan 0.000 0.485 34 V N 5.974 125.811 119.914 -0.127 0.000 2.581 34 V HA 0.476 4.596 4.120 -0.000 0.000 0.303 34 V C -0.263 175.662 176.094 -0.282 0.000 1.041 34 V CA -0.488 61.648 62.300 -0.274 0.000 0.907 34 V CB 1.863 33.515 31.823 -0.284 0.000 0.994 34 V HN 0.534 nan 8.190 nan 0.000 0.442 35 I N 3.629 123.965 120.570 -0.390 0.000 2.466 35 I HA 0.777 4.947 4.170 -0.000 0.000 0.289 35 I C -0.039 175.935 176.117 -0.238 0.000 1.026 35 I CA -0.202 60.934 61.300 -0.273 0.000 1.078 35 I CB 2.008 39.844 38.000 -0.274 0.000 1.249 35 I HN 0.680 nan 8.210 nan 0.000 0.429 36 A N 4.224 126.982 122.820 -0.102 0.000 2.393 36 A HA 0.923 5.243 4.320 -0.000 0.000 0.306 36 A C -0.639 177.001 177.584 0.094 0.000 1.050 36 A CA -0.498 51.575 52.037 0.060 0.000 0.724 36 A CB 1.495 20.529 19.000 0.056 0.000 1.248 36 A HN 0.661 nan 8.150 nan 0.000 0.424 37 S N 1.511 117.320 115.700 0.182 0.000 2.548 37 S HA 0.809 5.279 4.470 -0.000 0.000 0.286 37 S C -0.962 173.688 174.600 0.083 0.000 1.098 37 S CA -0.673 57.607 58.200 0.133 0.000 0.930 37 S CB 1.415 64.724 63.200 0.181 0.000 1.070 37 S HN 0.777 nan 8.310 nan 0.000 0.480 38 L N 1.367 122.641 121.223 0.085 0.000 2.346 38 L HA 0.580 4.920 4.340 -0.000 0.000 0.276 38 L C -0.561 176.281 176.870 -0.047 0.000 1.006 38 L CA -0.551 54.306 54.840 0.028 0.000 0.817 38 L CB 1.901 44.000 42.059 0.066 0.000 1.272 38 L HN 0.852 nan 8.230 nan 0.000 0.421 39 E N 3.559 123.672 120.200 -0.144 0.000 1.964 39 E HA 0.088 4.437 4.350 -0.000 0.000 0.264 39 E C -0.365 176.010 176.600 -0.377 0.000 1.120 39 E CA -0.318 55.880 56.400 -0.337 0.000 1.061 39 E CB -0.077 29.321 29.700 -0.503 0.000 1.190 39 E HN 0.531 nan 8.360 nan 0.000 0.459 40 N N 1.276 119.853 118.700 -0.205 0.000 2.475 40 N HA -0.051 4.689 4.740 -0.000 0.000 0.267 40 N C -0.393 175.057 175.510 -0.100 0.000 1.169 40 N CA -0.401 52.575 53.050 -0.123 0.000 0.947 40 N CB 0.491 38.918 38.487 -0.099 0.000 1.061 40 N HN 0.213 nan 8.380 nan 0.000 0.466 41 Y N 1.920 122.215 120.300 -0.008 0.000 2.885 41 Y HA 0.191 4.741 4.550 -0.000 0.000 0.380 41 Y C 0.956 176.857 175.900 0.002 0.000 1.064 41 Y CA -0.360 57.742 58.100 0.002 0.000 1.676 41 Y CB -0.695 37.766 38.460 0.003 0.000 1.633 41 Y HN 0.702 nan 8.280 nan 0.000 0.473 42 A N 0.403 123.274 122.820 0.085 0.000 2.407 42 A HA 0.241 4.561 4.320 -0.000 0.000 0.248 42 A C -1.243 176.376 177.584 0.059 0.000 1.082 42 A CA -1.224 50.849 52.037 0.059 0.000 0.785 42 A CB 0.326 19.342 19.000 0.028 0.000 1.020 42 A HN 0.266 nan 8.150 nan 0.000 0.489 43 P HA -0.038 nan 4.420 nan 0.000 0.219 43 P C 0.414 177.734 177.300 0.033 0.000 1.146 43 P CA 1.947 65.071 63.100 0.040 0.000 0.808 43 P CB 0.198 31.916 31.700 0.030 0.000 0.779 44 A N -1.761 121.077 122.820 0.030 0.000 2.347 44 A HA 0.724 5.044 4.320 -0.000 0.000 0.301 44 A C -0.325 177.277 177.584 0.030 0.000 1.163 44 A CA -0.340 51.714 52.037 0.028 0.000 0.860 44 A CB 1.137 20.152 19.000 0.025 0.000 1.367 44 A HN -0.103 nan 8.150 nan 0.000 0.461 45 S N -0.734 114.984 115.700 0.031 0.000 2.548 45 S HA 0.681 5.151 4.470 -0.000 0.000 0.286 45 S C -0.706 173.918 174.600 0.041 0.000 1.098 45 S CA -0.575 57.645 58.200 0.034 0.000 0.930 45 S CB 1.644 64.861 63.200 0.028 0.000 1.070 45 S HN 0.583 nan 8.310 nan 0.000 0.480 46 R N 1.918 122.450 120.500 0.053 0.000 2.502 46 R HA 0.518 4.858 4.340 -0.000 0.000 0.300 46 R C -1.355 174.986 176.300 0.069 0.000 0.984 46 R CA -0.510 55.628 56.100 0.063 0.000 0.882 46 R CB 0.918 31.268 30.300 0.084 0.000 1.180 46 R HN 0.468 nan 8.270 nan 0.000 0.444 47 I N 2.423 123.027 120.570 0.057 0.000 2.389 47 I HA 0.433 4.603 4.170 -0.000 0.000 0.288 47 I C 0.524 176.673 176.117 0.054 0.000 0.999 47 I CA -0.700 60.636 61.300 0.061 0.000 1.129 47 I CB 1.407 39.431 38.000 0.039 0.000 1.288 47 I HN 0.647 nan 8.210 nan 0.000 0.444 48 G N 5.808 114.666 108.800 0.098 0.000 2.415 48 G HA2 0.585 4.545 3.960 -0.000 0.000 0.327 48 G HA3 0.585 4.545 3.960 -0.000 0.000 0.327 48 G C -1.394 173.540 174.900 0.056 0.000 1.182 48 G CA -0.467 44.627 45.100 -0.010 0.000 0.924 48 G HN 0.433 nan 8.290 nan 0.000 0.470 49 L N 2.452 123.635 121.223 -0.066 0.000 2.262 49 L HA 0.659 4.999 4.340 -0.000 0.000 0.288 49 L C -1.276 175.536 176.870 -0.096 0.000 1.035 49 L CA -1.047 53.797 54.840 0.008 0.000 0.820 49 L CB 0.165 42.215 42.059 -0.015 0.000 1.204 49 L HN 0.316 nan 8.230 nan 0.000 0.424 50 F N 5.915 125.854 119.950 -0.020 0.000 2.408 50 F HA 0.585 5.112 4.527 -0.000 0.000 0.344 50 F C 0.107 175.854 175.800 -0.088 0.000 1.112 50 F CA -0.375 57.605 58.000 -0.033 0.000 1.096 50 F CB 1.108 40.096 39.000 -0.020 0.000 1.129 50 F HN 0.234 nan 8.300 nan 0.000 0.486 51 I N 3.078 123.665 120.570 0.028 0.000 2.499 51 I HA 0.244 4.413 4.170 -0.000 0.000 0.288 51 I C -0.515 175.554 176.117 -0.079 0.000 1.048 51 I CA -0.992 60.221 61.300 -0.144 0.000 1.062 51 I CB 1.894 39.577 38.000 -0.529 0.000 1.238 51 I HN 0.410 nan 8.210 nan 0.000 0.426 52 K N 5.523 125.882 120.400 -0.069 0.000 2.163 52 K HA 0.271 4.591 4.320 -0.000 0.000 0.267 52 K C 0.558 176.985 176.600 -0.289 0.000 1.098 52 K CA 0.146 56.384 56.287 -0.082 0.000 1.062 52 K CB 0.224 32.663 32.500 -0.102 0.000 1.033 52 K HN 0.821 nan 8.250 nan 0.000 0.396 53 A N 2.349 125.122 122.820 -0.078 0.000 2.709 53 A HA 0.167 4.487 4.320 -0.000 0.000 0.212 53 A C 0.846 178.600 177.584 0.282 0.000 1.280 53 A CA -0.041 51.968 52.037 -0.047 0.000 1.034 53 A CB 0.258 19.287 19.000 0.049 0.000 1.255 53 A HN 0.662 nan 8.150 nan 0.000 0.547 54 G N 0.702 109.683 108.800 0.301 0.000 2.902 54 G HA2 0.199 4.159 3.960 -0.000 0.000 0.240 54 G HA3 0.199 4.159 3.960 -0.000 0.000 0.240 54 G C 1.239 176.245 174.900 0.176 0.000 1.244 54 G CA 0.515 45.731 45.100 0.193 0.000 0.862 54 G HN 1.096 nan 8.290 nan 0.000 0.603 55 S N -0.341 115.367 115.700 0.013 0.000 2.465 55 S HA -0.227 4.243 4.470 -0.000 0.000 0.241 55 S C 2.053 176.609 174.600 -0.073 0.000 1.000 55 S CA 1.416 59.596 58.200 -0.033 0.000 0.964 55 S CB -0.301 62.828 63.200 -0.118 0.000 0.763 55 S HN 0.875 nan 8.310 nan 0.000 0.512 56 R N 0.111 120.482 120.500 -0.215 0.000 2.293 56 R HA -0.034 4.306 4.340 -0.000 0.000 0.219 56 R C 0.977 177.048 176.300 -0.381 0.000 1.091 56 R CA 1.311 57.172 56.100 -0.397 0.000 1.004 56 R CB -0.673 29.262 30.300 -0.608 0.000 0.865 56 R HN 0.579 nan 8.270 nan 0.000 0.469 57 Y N 1.099 121.377 120.300 -0.037 0.000 2.467 57 Y HA 0.274 4.824 4.550 -0.000 0.000 0.250 57 Y C 0.113 176.065 175.900 0.086 0.000 1.155 57 Y CA -0.763 57.306 58.100 -0.052 0.000 1.249 57 Y CB 0.449 38.702 38.460 -0.345 0.000 1.146 57 Y HN 0.054 nan 8.280 nan 0.000 0.524 58 E N 2.265 122.635 120.200 0.282 0.000 2.418 58 E HA 0.008 4.358 4.350 -0.000 0.000 0.261 58 E C -0.309 176.380 176.600 0.148 0.000 1.070 58 E CA -0.026 56.519 56.400 0.242 0.000 0.931 58 E CB 0.363 30.127 29.700 0.105 0.000 0.954 58 E HN 0.348 nan 8.360 nan 0.000 0.439 59 N N -0.584 118.199 118.700 0.139 0.000 2.653 59 N HA 0.129 4.869 4.740 -0.000 0.000 0.294 59 N C 0.272 175.830 175.510 0.080 0.000 1.305 59 N CA -0.761 52.344 53.050 0.092 0.000 0.827 59 N CB 0.664 39.207 38.487 0.093 0.000 1.415 59 N HN 0.171 nan 8.380 nan 0.000 0.546 60 S N -0.425 115.317 115.700 0.070 0.000 2.409 60 S HA -0.187 4.283 4.470 -0.000 0.000 0.237 60 S C 1.019 175.679 174.600 0.100 0.000 1.060 60 S CA 1.664 59.913 58.200 0.081 0.000 1.052 60 S CB -0.621 62.615 63.200 0.059 0.000 0.871 60 S HN 0.633 nan 8.310 nan 0.000 0.465 61 N N 1.741 120.491 118.700 0.084 0.000 2.446 61 N HA 0.006 4.746 4.740 -0.000 0.000 0.179 61 N C 0.639 176.192 175.510 0.072 0.000 1.054 61 N CA 0.615 53.714 53.050 0.082 0.000 0.905 61 N CB -0.179 38.348 38.487 0.066 0.000 0.973 61 N HN 0.646 nan 8.380 nan 0.000 0.448 62 N N 0.269 119.009 118.700 0.066 0.000 2.365 62 N HA 0.065 4.805 4.740 -0.000 0.000 0.257 62 N C -0.522 174.976 175.510 -0.019 0.000 1.287 62 N CA -0.180 52.887 53.050 0.029 0.000 0.882 62 N CB -0.403 38.122 38.487 0.063 0.000 1.250 62 N HN 0.020 nan 8.380 nan 0.000 0.507 63 L N 0.351 121.565 121.223 -0.017 0.000 2.485 63 L HA 0.308 4.648 4.340 -0.000 0.000 0.275 63 L C 1.513 178.314 176.870 -0.115 0.000 1.207 63 L CA 1.132 55.944 54.840 -0.047 0.000 0.855 63 L CB 0.263 42.313 42.059 -0.015 0.000 1.114 63 L HN 0.485 nan 8.230 nan 0.000 0.485 64 G N 1.412 110.147 108.800 -0.108 0.000 2.175 64 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.244 64 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.244 64 G C 0.840 175.646 174.900 -0.158 0.000 0.982 64 G CA 0.457 45.496 45.100 -0.102 0.000 0.641 64 G HN 0.628 nan 8.290 nan 0.000 0.527 65 T N 1.194 115.601 114.554 -0.245 0.000 2.833 65 T HA -0.025 4.325 4.350 -0.000 0.000 0.269 65 T C 2.634 177.041 174.700 -0.488 0.000 1.054 65 T CA 2.411 64.293 62.100 -0.364 0.000 1.135 65 T CB -0.259 68.373 68.868 -0.393 0.000 0.869 65 T HN 1.155 nan 8.240 nan 0.000 0.466 66 S N 0.102 115.487 115.700 -0.525 0.000 2.527 66 S HA 0.011 4.481 4.470 -0.000 0.000 0.222 66 S C 1.686 176.203 174.600 -0.139 0.000 0.985 66 S CA 0.214 58.157 58.200 -0.428 0.000 0.921 66 S CB -0.504 62.475 63.200 -0.369 0.000 0.772 66 S HN 0.722 nan 8.310 nan 0.000 0.529 67 H N 0.418 119.349 119.070 -0.232 0.000 2.329 67 H HA 0.108 4.664 4.556 -0.000 0.000 0.306 67 H C 2.122 177.367 175.328 -0.139 0.000 1.062 67 H CA 1.036 56.979 56.048 -0.176 0.000 1.364 67 H CB -0.159 29.511 29.762 -0.153 0.000 1.409 67 H HN 0.355 nan 8.280 nan 0.000 0.519 68 L N 1.583 122.672 121.223 -0.223 0.000 2.081 68 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 68 L C 2.401 179.165 176.870 -0.177 0.000 1.080 68 L CA 1.260 55.940 54.840 -0.267 0.000 0.754 68 L CB -1.025 40.887 42.059 -0.244 0.000 0.893 68 L HN 0.399 nan 8.230 nan 0.000 0.433 69 L N -0.674 120.458 121.223 -0.152 0.000 2.017 69 L HA -0.265 4.075 4.340 -0.000 0.000 0.208 69 L C 2.786 179.689 176.870 0.054 0.000 1.073 69 L CA 1.849 56.666 54.840 -0.038 0.000 0.745 69 L CB -0.357 41.680 42.059 -0.038 0.000 0.894 69 L HN 0.369 nan 8.230 nan 0.000 0.432 70 R N -0.010 120.496 120.500 0.009 0.000 2.139 70 R HA -0.195 4.145 4.340 -0.000 0.000 0.243 70 R C 2.076 178.359 176.300 -0.028 0.000 1.145 70 R CA 1.458 57.544 56.100 -0.024 0.000 0.976 70 R CB -0.175 30.122 30.300 -0.004 0.000 0.866 70 R HN 0.419 nan 8.270 nan 0.000 0.449 71 L N -0.474 120.721 121.223 -0.047 0.000 2.492 71 L HA 0.137 4.477 4.340 -0.000 0.000 0.223 71 L C 1.758 178.621 176.870 -0.012 0.000 1.132 71 L CA 0.475 55.281 54.840 -0.055 0.000 0.850 71 L CB 0.002 41.980 42.059 -0.135 0.000 0.966 71 L HN 0.231 nan 8.230 nan 0.000 0.454 72 A N -0.422 122.419 122.820 0.036 0.000 2.379 72 A HA 0.044 4.364 4.320 -0.000 0.000 0.236 72 A C 2.032 179.682 177.584 0.111 0.000 1.272 72 A CA 0.534 52.623 52.037 0.087 0.000 0.886 72 A CB -0.252 18.847 19.000 0.166 0.000 0.962 72 A HN 0.353 nan 8.150 nan 0.000 0.504 73 S N -0.166 115.592 115.700 0.098 0.000 2.603 73 S HA -0.035 4.434 4.470 -0.000 0.000 0.229 73 S C 1.246 175.885 174.600 0.065 0.000 0.972 73 S CA 1.171 59.459 58.200 0.145 0.000 0.935 73 S CB -0.372 62.907 63.200 0.133 0.000 0.769 73 S HN 0.972 nan 8.310 nan 0.000 0.536 74 S N 0.047 115.758 115.700 0.018 0.000 2.937 74 S HA 0.417 4.887 4.470 -0.000 0.000 0.252 74 S C 0.130 174.720 174.600 -0.017 0.000 1.022 74 S CA -0.781 57.405 58.200 -0.022 0.000 1.079 74 S CB -0.441 62.726 63.200 -0.055 0.000 1.035 74 S HN 0.418 nan 8.310 nan 0.000 0.594 75 L N 2.787 124.004 121.223 -0.009 0.000 2.482 75 L HA 0.284 4.624 4.340 -0.000 0.000 0.273 75 L C 1.227 178.062 176.870 -0.058 0.000 1.228 75 L CA -0.053 54.773 54.840 -0.024 0.000 0.827 75 L CB 0.171 42.219 42.059 -0.019 0.000 1.099 75 L HN 0.411 nan 8.230 nan 0.000 0.494 76 T N -1.129 113.396 114.554 -0.048 0.000 2.888 76 T HA 0.227 4.577 4.350 -0.000 0.000 0.301 76 T C 0.176 174.819 174.700 -0.094 0.000 1.001 76 T CA -0.614 61.467 62.100 -0.033 0.000 1.147 76 T CB 0.565 69.446 68.868 0.021 0.000 0.931 76 T HN 0.767 nan 8.240 nan 0.000 0.541 77 T N 1.314 115.831 114.554 -0.061 0.000 2.936 77 T HA 0.513 4.863 4.350 -0.000 0.000 0.282 77 T C -0.200 174.477 174.700 -0.038 0.000 1.003 77 T CA -1.247 60.804 62.100 -0.081 0.000 1.005 77 T CB 0.625 69.457 68.868 -0.059 0.000 1.097 77 T HN 0.689 nan 8.240 nan 0.000 0.532 78 K N 1.041 121.414 120.400 -0.045 0.000 2.416 78 K HA 0.419 4.739 4.320 -0.000 0.000 0.283 78 K C 1.224 177.814 176.600 -0.015 0.000 1.037 78 K CA 0.398 56.671 56.287 -0.023 0.000 0.995 78 K CB -0.080 32.405 32.500 -0.025 0.000 0.938 78 K HN 0.945 nan 8.250 nan 0.000 0.475 79 G N 2.359 111.158 108.800 -0.002 0.000 1.993 79 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.241 79 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.241 79 G C -0.286 174.616 174.900 0.002 0.000 0.727 79 G CA 0.776 45.878 45.100 0.004 0.000 1.019 79 G HN 0.671 nan 8.290 nan 0.000 0.367 80 A N 1.166 124.009 122.820 0.039 0.000 2.476 80 A HA 0.770 5.090 4.320 -0.000 0.000 0.280 80 A C 0.315 177.961 177.584 0.104 0.000 1.081 80 A CA 0.292 52.396 52.037 0.111 0.000 0.753 80 A CB 0.706 19.846 19.000 0.234 0.000 1.248 80 A HN 1.912 nan 8.150 nan 0.000 0.424 81 S N 2.147 117.916 115.700 0.115 0.000 2.554 81 S HA 0.103 4.573 4.470 -0.000 0.000 0.290 81 S C 1.442 176.116 174.600 0.124 0.000 1.309 81 S CA 0.572 58.847 58.200 0.125 0.000 1.047 81 S CB 0.922 64.222 63.200 0.166 0.000 0.828 81 S HN 1.567 nan 8.310 nan 0.000 0.509 82 S N 2.338 118.099 115.700 0.103 0.000 2.378 82 S HA -0.224 4.245 4.470 -0.000 0.000 0.229 82 S C 1.381 176.027 174.600 0.075 0.000 1.052 82 S CA 1.946 60.189 58.200 0.072 0.000 1.084 82 S CB -0.984 62.268 63.200 0.086 0.000 0.950 82 S HN 0.801 nan 8.310 nan 0.000 0.440 83 F N 2.060 122.018 119.950 0.015 0.000 2.065 83 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 83 F C 2.340 178.143 175.800 0.005 0.000 1.112 83 F CA 2.440 60.446 58.000 0.010 0.000 1.212 83 F CB -0.604 38.410 39.000 0.024 0.000 0.975 83 F HN 0.200 nan 8.300 nan 0.000 0.476 84 K N 0.385 120.832 120.400 0.078 0.000 2.032 84 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 84 K C 2.113 178.639 176.600 -0.123 0.000 1.048 84 K CA 2.171 58.476 56.287 0.031 0.000 0.927 84 K CB -0.419 32.225 32.500 0.241 0.000 0.712 84 K HN 0.412 nan 8.250 nan 0.000 0.441 85 I N 0.593 121.060 120.570 -0.171 0.000 2.163 85 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 85 I C 2.177 177.938 176.117 -0.593 0.000 1.085 85 I CA 1.583 62.541 61.300 -0.571 0.000 1.347 85 I CB -0.359 37.466 38.000 -0.291 0.000 1.044 85 I HN 0.267 nan 8.210 nan 0.000 0.408 86 T N 0.340 114.676 114.554 -0.362 0.000 2.643 86 T HA -0.146 4.204 4.350 -0.000 0.000 0.264 86 T C 2.069 176.557 174.700 -0.353 0.000 1.045 86 T CA 1.132 63.041 62.100 -0.319 0.000 1.155 86 T CB -0.159 68.560 68.868 -0.247 0.000 0.863 86 T HN 0.167 nan 8.240 nan 0.000 0.420 87 R N 0.789 121.018 120.500 -0.453 0.000 2.090 87 R HA 0.112 4.452 4.340 -0.000 0.000 0.228 87 R C 2.834 179.001 176.300 -0.222 0.000 1.110 87 R CA 1.214 57.068 56.100 -0.410 0.000 0.973 87 R CB -1.373 28.512 30.300 -0.692 0.000 0.869 87 R HN 0.512 nan 8.270 nan 0.000 0.440 88 G N 1.062 109.763 108.800 -0.166 0.000 2.418 88 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 88 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 88 G C 1.597 176.482 174.900 -0.026 0.000 1.158 88 G CA 0.506 45.630 45.100 0.040 0.000 0.771 88 G HN 0.235 nan 8.290 nan 0.000 0.545 89 I N 0.182 120.598 120.570 -0.257 0.000 2.333 89 I HA -0.045 4.125 4.170 -0.000 0.000 0.246 89 I C 2.684 178.737 176.117 -0.107 0.000 1.106 89 I CA 0.852 62.039 61.300 -0.188 0.000 1.411 89 I CB -0.174 37.635 38.000 -0.318 0.000 1.082 89 I HN 0.203 nan 8.210 nan 0.000 0.420 90 E N 1.025 121.146 120.200 -0.131 0.000 2.150 90 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 90 E C 2.300 178.865 176.600 -0.057 0.000 0.985 90 E CA 1.076 57.421 56.400 -0.091 0.000 0.814 90 E CB -0.129 29.508 29.700 -0.105 0.000 0.752 90 E HN 0.494 nan 8.360 nan 0.000 0.466 91 A N 1.055 123.844 122.820 -0.052 0.000 1.972 91 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 91 A C 2.352 179.934 177.584 -0.003 0.000 1.169 91 A CA 1.572 53.597 52.037 -0.021 0.000 0.635 91 A CB -0.377 18.619 19.000 -0.006 0.000 0.810 91 A HN 0.235 nan 8.150 nan 0.000 0.446 92 V N -4.400 115.516 119.914 0.003 0.000 3.621 92 V HA 0.538 4.657 4.120 -0.000 0.000 0.285 92 V C 1.357 177.452 176.094 0.003 0.000 1.346 92 V CA 0.533 62.840 62.300 0.012 0.000 1.104 92 V CB -0.791 31.051 31.823 0.032 0.000 0.913 92 V HN 1.425 nan 8.190 nan 0.000 0.432 93 G N 0.154 108.948 108.800 -0.010 0.000 2.147 93 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.244 93 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.244 93 G C 0.570 175.463 174.900 -0.012 0.000 1.005 93 G CA 0.240 45.332 45.100 -0.013 0.000 0.713 93 G HN 1.275 nan 8.290 nan 0.000 0.515 94 G N -0.846 107.945 108.800 -0.015 0.000 2.611 94 G HA2 0.522 4.482 3.960 -0.000 0.000 0.273 94 G HA3 0.522 4.482 3.960 -0.000 0.000 0.273 94 G C -0.018 174.864 174.900 -0.031 0.000 1.305 94 G CA 0.333 45.425 45.100 -0.014 0.000 1.010 94 G HN 0.644 nan 8.290 nan 0.000 0.509 95 K N -0.958 119.426 120.400 -0.027 0.000 2.498 95 K HA 0.518 4.838 4.320 -0.000 0.000 0.254 95 K C -2.208 174.372 176.600 -0.034 0.000 0.933 95 K CA -0.779 55.487 56.287 -0.034 0.000 0.806 95 K CB 2.204 34.692 32.500 -0.020 0.000 1.301 95 K HN 0.364 nan 8.250 nan 0.000 0.432 96 L N 2.262 123.457 121.223 -0.047 0.000 2.409 96 L HA 0.558 4.898 4.340 -0.000 0.000 0.272 96 L C -1.732 175.115 176.870 -0.040 0.000 0.980 96 L CA 0.126 54.944 54.840 -0.035 0.000 0.826 96 L CB 2.022 44.050 42.059 -0.051 0.000 1.268 96 L HN 0.703 nan 8.230 nan 0.000 0.407 97 S N 3.420 119.093 115.700 -0.046 0.000 2.564 97 S HA 0.801 5.270 4.470 -0.000 0.000 0.274 97 S C -1.160 173.345 174.600 -0.158 0.000 1.124 97 S CA -0.727 57.423 58.200 -0.082 0.000 0.869 97 S CB 1.778 64.937 63.200 -0.069 0.000 1.105 97 S HN 0.900 nan 8.310 nan 0.000 0.472 98 V N 1.052 120.830 119.914 -0.226 0.000 2.540 98 V HA 0.781 4.901 4.120 -0.000 0.000 0.302 98 V C -1.115 174.827 176.094 -0.254 0.000 1.035 98 V CA -0.051 62.015 62.300 -0.390 0.000 0.873 98 V CB 1.734 33.124 31.823 -0.722 0.000 0.992 98 V HN 1.010 nan 8.190 nan 0.000 0.428 99 T N 5.437 119.844 114.554 -0.244 0.000 2.963 99 T HA 0.367 4.717 4.350 -0.000 0.000 0.343 99 T C -0.023 174.594 174.700 -0.138 0.000 1.146 99 T CA -0.193 61.818 62.100 -0.149 0.000 1.016 99 T CB 0.608 69.414 68.868 -0.104 0.000 1.046 99 T HN 0.825 nan 8.240 nan 0.000 0.496 100 S N 3.220 118.844 115.700 -0.127 0.000 2.549 100 S HA 0.416 4.886 4.470 -0.000 0.000 0.283 100 S C 1.094 175.652 174.600 -0.070 0.000 1.320 100 S CA -0.767 57.378 58.200 -0.092 0.000 1.058 100 S CB 0.615 63.749 63.200 -0.111 0.000 0.882 100 S HN 0.852 nan 8.310 nan 0.000 0.498 101 T N 0.270 114.810 114.554 -0.023 0.000 2.844 101 T HA 0.461 4.811 4.350 -0.000 0.000 0.274 101 T C 0.840 175.523 174.700 -0.028 0.000 0.991 101 T CA -0.974 61.120 62.100 -0.009 0.000 0.983 101 T CB 0.873 69.776 68.868 0.058 0.000 1.310 101 T HN 0.426 nan 8.240 nan 0.000 0.596 102 R N -0.182 120.295 120.500 -0.038 0.000 2.276 102 R HA 0.100 4.440 4.340 -0.000 0.000 0.203 102 R C 1.987 178.222 176.300 -0.109 0.000 1.017 102 R CA 0.868 56.885 56.100 -0.138 0.000 1.010 102 R CB 0.084 30.212 30.300 -0.287 0.000 0.900 102 R HN 0.664 nan 8.270 nan 0.000 0.469 103 E N -0.520 119.687 120.200 0.012 0.000 2.256 103 E HA 0.043 4.393 4.350 -0.000 0.000 0.198 103 E C -0.219 176.505 176.600 0.207 0.000 0.908 103 E CA 0.462 56.914 56.400 0.087 0.000 0.915 103 E CB 0.471 30.251 29.700 0.133 0.000 0.890 103 E HN 0.391 nan 8.360 nan 0.000 0.484 104 N N -0.059 118.727 118.700 0.144 0.000 2.509 104 N HA 0.480 5.220 4.740 -0.000 0.000 0.280 104 N C -0.837 174.716 175.510 0.071 0.000 1.306 104 N CA -0.545 52.583 53.050 0.130 0.000 0.782 104 N CB 1.748 40.330 38.487 0.158 0.000 1.493 104 N HN -0.190 nan 8.380 nan 0.000 0.498 105 M N 0.638 120.253 119.600 0.026 0.000 2.465 105 M HA 0.675 5.155 4.480 -0.000 0.000 0.316 105 M C -1.304 174.927 176.300 -0.115 0.000 1.121 105 M CA -0.854 54.418 55.300 -0.048 0.000 0.934 105 M CB 2.302 34.908 32.600 0.010 0.000 1.692 105 M HN 0.745 nan 8.290 nan 0.000 0.444 106 A N 2.814 125.477 122.820 -0.262 0.000 2.466 106 A HA 0.635 4.955 4.320 -0.000 0.000 0.291 106 A C -1.753 175.568 177.584 -0.438 0.000 1.234 106 A CA -0.516 51.221 52.037 -0.500 0.000 0.752 106 A CB 0.316 18.877 19.000 -0.732 0.000 1.153 106 A HN 0.724 nan 8.150 nan 0.000 0.458 107 Y N 2.093 122.197 120.300 -0.327 0.000 2.539 107 Y HA 0.408 4.958 4.550 -0.000 0.000 0.352 107 Y C 1.367 177.125 175.900 -0.236 0.000 1.004 107 Y CA 0.284 58.266 58.100 -0.196 0.000 1.278 107 Y CB 0.782 39.191 38.460 -0.085 0.000 1.136 107 Y HN 0.637 nan 8.280 nan 0.000 0.528 108 T N -0.029 114.464 114.554 -0.102 0.000 2.912 108 T HA 0.817 5.167 4.350 -0.000 0.000 0.288 108 T C -0.978 173.712 174.700 -0.016 0.000 1.030 108 T CA -0.903 61.151 62.100 -0.078 0.000 1.020 108 T CB 1.873 70.677 68.868 -0.106 0.000 1.056 108 T HN 0.330 nan 8.240 nan 0.000 0.480 109 V N 2.092 122.010 119.914 0.006 0.000 2.733 109 V HA 0.652 4.772 4.120 -0.000 0.000 0.306 109 V C -1.082 175.026 176.094 0.023 0.000 1.084 109 V CA -0.645 61.666 62.300 0.020 0.000 0.905 109 V CB 1.721 33.567 31.823 0.039 0.000 1.010 109 V HN 1.135 nan 8.190 nan 0.000 0.424 110 E N 6.047 126.258 120.200 0.017 0.000 2.263 110 E HA 0.721 5.071 4.350 -0.000 0.000 0.268 110 E C -1.099 175.513 176.600 0.019 0.000 0.884 110 E CA -0.499 55.914 56.400 0.021 0.000 0.766 110 E CB 2.060 31.772 29.700 0.020 0.000 1.196 110 E HN 0.893 nan 8.360 nan 0.000 0.416 111 C N 1.700 121.014 119.300 0.024 0.000 3.320 111 C HA 0.609 5.069 4.460 -0.000 0.000 0.335 111 C C -0.421 174.584 174.990 0.024 0.000 1.430 111 C CA -1.126 57.906 59.018 0.023 0.000 1.271 111 C CB -0.183 27.575 27.740 0.031 0.000 1.609 111 C HN 0.847 nan 8.230 nan 0.000 0.457 112 L N 1.909 123.146 121.223 0.023 0.000 2.473 112 L HA 0.318 4.658 4.340 -0.000 0.000 0.268 112 L C 2.209 179.095 176.870 0.026 0.000 1.215 112 L CA -0.235 54.619 54.840 0.024 0.000 0.823 112 L CB 0.295 42.367 42.059 0.021 0.000 1.099 112 L HN 0.981 nan 8.230 nan 0.000 0.483 113 R N -0.360 120.157 120.500 0.028 0.000 2.148 113 R HA -0.117 4.223 4.340 -0.000 0.000 0.227 113 R C 0.581 176.895 176.300 0.025 0.000 1.103 113 R CA 1.272 57.389 56.100 0.028 0.000 0.983 113 R CB -0.399 29.922 30.300 0.034 0.000 0.874 113 R HN 0.566 nan 8.270 nan 0.000 0.451 114 D N 0.957 121.372 120.400 0.024 0.000 2.378 114 D HA -0.076 4.564 4.640 -0.000 0.000 0.222 114 D C 0.417 176.727 176.300 0.016 0.000 0.980 114 D CA 0.933 54.945 54.000 0.020 0.000 0.907 114 D CB 0.013 40.824 40.800 0.020 0.000 0.899 114 D HN 0.362 nan 8.370 nan 0.000 0.527 115 D N -0.693 119.719 120.400 0.019 0.000 2.500 115 D HA 0.003 4.643 4.640 -0.000 0.000 0.217 115 D C 2.165 178.477 176.300 0.021 0.000 1.159 115 D CA 0.112 54.124 54.000 0.021 0.000 0.828 115 D CB 1.229 42.047 40.800 0.030 0.000 1.039 115 D HN 0.083 nan 8.370 nan 0.000 0.512 116 V N 0.124 120.047 119.914 0.016 0.000 2.250 116 V HA -0.310 3.810 4.120 -0.000 0.000 0.253 116 V C 1.744 177.835 176.094 -0.005 0.000 1.065 116 V CA 1.893 64.200 62.300 0.011 0.000 1.039 116 V CB -0.659 31.169 31.823 0.009 0.000 0.647 116 V HN -0.039 nan 8.190 nan 0.000 0.446 117 D N 0.335 120.723 120.400 -0.021 0.000 2.144 117 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 117 D C 2.040 178.284 176.300 -0.093 0.000 0.984 117 D CA 1.919 55.888 54.000 -0.053 0.000 0.834 117 D CB -0.288 40.483 40.800 -0.048 0.000 0.955 117 D HN 0.628 nan 8.370 nan 0.000 0.465 118 I N 0.385 120.911 120.570 -0.073 0.000 2.252 118 I HA -0.193 3.976 4.170 -0.000 0.000 0.245 118 I C 2.081 178.163 176.117 -0.059 0.000 1.102 118 I CA 1.045 62.268 61.300 -0.129 0.000 1.385 118 I CB -0.101 37.851 38.000 -0.080 0.000 1.064 118 I HN -0.122 nan 8.210 nan 0.000 0.414 119 L N -0.628 120.647 121.223 0.087 0.000 2.093 119 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 119 L C 2.503 179.429 176.870 0.093 0.000 1.085 119 L CA 1.504 56.450 54.840 0.175 0.000 0.755 119 L CB -0.575 41.557 42.059 0.122 0.000 0.904 119 L HN 0.334 nan 8.230 nan 0.000 0.435 120 M N -0.312 119.289 119.600 0.001 0.000 2.106 120 M HA -0.272 4.208 4.480 -0.000 0.000 0.259 120 M C 2.191 178.423 176.300 -0.114 0.000 1.068 120 M CA 1.795 57.066 55.300 -0.049 0.000 1.100 120 M CB -0.371 32.184 32.600 -0.075 0.000 1.351 120 M HN 0.199 nan 8.290 nan 0.000 0.404 121 E N -1.169 118.913 120.200 -0.197 0.000 2.072 121 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 121 E C 1.964 178.435 176.600 -0.215 0.000 0.985 121 E CA 1.370 57.581 56.400 -0.315 0.000 0.801 121 E CB -0.231 29.211 29.700 -0.429 0.000 0.750 121 E HN 0.617 nan 8.360 nan 0.000 0.452 122 F N 0.801 120.688 119.950 -0.105 0.000 2.146 122 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 122 F C 2.471 178.224 175.800 -0.078 0.000 1.096 122 F CA 0.370 58.322 58.000 -0.081 0.000 1.275 122 F CB -0.094 38.871 39.000 -0.058 0.000 1.008 122 F HN 0.086 nan 8.300 nan 0.000 0.480 123 L N 0.117 121.420 121.223 0.132 0.000 2.013 123 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 123 L C 2.201 179.054 176.870 -0.027 0.000 1.073 123 L CA 1.675 56.542 54.840 0.044 0.000 0.753 123 L CB -0.382 41.692 42.059 0.025 0.000 0.890 123 L HN 0.230 nan 8.230 nan 0.000 0.432 124 L N -0.984 120.199 121.223 -0.068 0.000 2.095 124 L HA -0.170 4.170 4.340 -0.000 0.000 0.204 124 L C 2.365 179.185 176.870 -0.083 0.000 1.080 124 L CA 0.606 55.391 54.840 -0.092 0.000 0.759 124 L CB -0.772 41.180 42.059 -0.179 0.000 0.914 124 L HN 0.303 nan 8.230 nan 0.000 0.439 125 N N 0.370 119.016 118.700 -0.089 0.000 2.036 125 N HA -0.223 4.517 4.740 -0.000 0.000 0.199 125 N C 1.855 177.325 175.510 -0.066 0.000 1.036 125 N CA 1.820 54.834 53.050 -0.060 0.000 0.870 125 N CB -0.598 37.878 38.487 -0.019 0.000 1.055 125 N HN 0.100 nan 8.380 nan 0.000 0.436 126 V N 0.878 120.766 119.914 -0.044 0.000 2.392 126 V HA -0.209 3.911 4.120 -0.000 0.000 0.249 126 V C 2.232 178.226 176.094 -0.167 0.000 1.059 126 V CA 2.288 64.542 62.300 -0.076 0.000 1.051 126 V CB -0.862 30.968 31.823 0.010 0.000 0.658 126 V HN 0.605 nan 8.190 nan 0.000 0.455 127 T N -4.086 110.363 114.554 -0.175 0.000 3.001 127 T HA 0.020 4.370 4.350 -0.000 0.000 0.251 127 T C 1.359 176.051 174.700 -0.014 0.000 1.040 127 T CA 0.895 62.904 62.100 -0.152 0.000 0.985 127 T CB 0.296 69.030 68.868 -0.223 0.000 1.011 127 T HN 0.580 nan 8.240 nan 0.000 0.509 128 T N -2.114 112.414 114.554 -0.044 0.000 3.016 128 T HA 0.636 4.986 4.350 -0.000 0.000 0.271 128 T C 1.057 175.735 174.700 -0.037 0.000 0.968 128 T CA 0.231 62.328 62.100 -0.006 0.000 0.891 128 T CB 0.278 69.171 68.868 0.041 0.000 1.149 128 T HN 0.379 nan 8.240 nan 0.000 0.524 129 A N 2.135 124.906 122.820 -0.083 0.000 2.585 129 A HA 0.559 4.879 4.320 -0.000 0.000 0.281 129 A C -2.861 174.621 177.584 -0.169 0.000 0.945 129 A CA -1.006 50.976 52.037 -0.092 0.000 1.031 129 A CB 0.316 19.281 19.000 -0.058 0.000 1.221 129 A HN 0.358 nan 8.150 nan 0.000 0.496 130 P HA 0.091 nan 4.420 nan 0.000 0.268 130 P C 0.133 177.142 177.300 -0.485 0.000 1.204 130 P CA 0.479 63.232 63.100 -0.578 0.000 0.768 130 P CB 0.953 31.948 31.700 -1.177 0.000 0.842 131 E N 1.513 121.484 120.200 -0.381 0.000 2.340 131 E HA 0.047 4.397 4.350 -0.000 0.000 0.194 131 E C 0.015 176.588 176.600 -0.044 0.000 0.996 131 E CA -0.112 56.213 56.400 -0.125 0.000 0.869 131 E CB -0.330 29.307 29.700 -0.105 0.000 0.835 131 E HN 0.430 nan 8.360 nan 0.000 0.493 132 F N 1.868 121.725 119.950 -0.156 0.000 2.783 132 F HA -0.271 4.256 4.527 -0.000 0.000 0.222 132 F C 0.144 175.781 175.800 -0.271 0.000 1.028 132 F CA -0.064 57.764 58.000 -0.287 0.000 0.862 132 F CB -1.414 37.240 39.000 -0.576 0.000 0.744 132 F HN -0.061 nan 8.300 nan 0.000 0.850 133 R N 1.029 121.392 120.500 -0.229 0.000 2.522 133 R HA 0.102 4.442 4.340 -0.000 0.000 0.284 133 R C 1.540 177.487 176.300 -0.590 0.000 1.032 133 R CA -0.345 55.404 56.100 -0.585 0.000 1.049 133 R CB 0.351 30.015 30.300 -1.060 0.000 0.956 133 R HN 0.418 nan 8.270 nan 0.000 0.422 134 R N 2.230 122.438 120.500 -0.486 0.000 2.224 134 R HA -0.286 4.054 4.340 -0.000 0.000 0.251 134 R C 1.800 178.049 176.300 -0.085 0.000 1.123 134 R CA 2.947 58.924 56.100 -0.205 0.000 0.944 134 R CB -0.298 29.985 30.300 -0.029 0.000 0.910 134 R HN 0.833 nan 8.270 nan 0.000 0.440 135 W N -0.018 121.301 121.300 0.032 0.000 2.402 135 W HA -0.014 4.646 4.660 -0.000 0.000 0.286 135 W C 1.455 177.987 176.519 0.022 0.000 1.221 135 W CA 0.654 58.012 57.345 0.022 0.000 1.257 135 W CB -0.460 29.011 29.460 0.019 0.000 1.120 135 W HN 0.095 nan 8.180 nan 0.000 0.551 136 E N 0.915 121.060 120.200 -0.091 0.000 2.152 136 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 136 E C 2.232 178.827 176.600 -0.009 0.000 0.983 136 E CA 1.481 57.876 56.400 -0.008 0.000 0.818 136 E CB -0.217 29.424 29.700 -0.098 0.000 0.758 136 E HN 0.231 nan 8.360 nan 0.000 0.467 137 V N 1.178 121.060 119.914 -0.054 0.000 2.488 137 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 137 V C 2.263 178.340 176.094 -0.028 0.000 1.046 137 V CA 1.511 63.783 62.300 -0.046 0.000 1.053 137 V CB -0.359 31.415 31.823 -0.083 0.000 0.679 137 V HN 0.259 nan 8.190 nan 0.000 0.458 138 A N 0.334 123.157 122.820 0.005 0.000 1.877 138 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 138 A C 2.410 180.011 177.584 0.028 0.000 1.186 138 A CA 1.978 54.030 52.037 0.024 0.000 0.620 138 A CB -0.789 18.247 19.000 0.061 0.000 0.822 138 A HN 0.556 nan 8.150 nan 0.000 0.443 139 A N -1.000 121.851 122.820 0.052 0.000 2.019 139 A HA -0.009 4.311 4.320 -0.000 0.000 0.219 139 A C 2.028 179.622 177.584 0.017 0.000 1.164 139 A CA 1.716 53.780 52.037 0.046 0.000 0.644 139 A CB -0.401 18.642 19.000 0.072 0.000 0.805 139 A HN 0.672 nan 8.150 nan 0.000 0.449 140 L N -0.854 120.368 121.223 -0.001 0.000 2.375 140 L HA 0.016 4.356 4.340 -0.000 0.000 0.215 140 L C 2.212 179.052 176.870 -0.050 0.000 1.108 140 L CA 1.134 55.959 54.840 -0.025 0.000 0.830 140 L CB -0.443 41.597 42.059 -0.031 0.000 0.959 140 L HN 0.353 nan 8.230 nan 0.000 0.457 141 Q N 0.438 120.209 119.800 -0.049 0.000 2.077 141 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 141 Q C -0.241 175.725 176.000 -0.056 0.000 0.989 141 Q CA 2.144 57.908 55.803 -0.065 0.000 0.853 141 Q CB -1.862 26.845 28.738 -0.052 0.000 0.907 141 Q HN 0.420 nan 8.270 nan 0.000 0.418 142 P HA -0.186 nan 4.420 nan 0.000 0.219 142 P C 1.236 178.518 177.300 -0.030 0.000 1.144 142 P CA 1.408 64.493 63.100 -0.024 0.000 0.806 142 P CB -0.049 31.645 31.700 -0.011 0.000 0.771 143 Q N -0.567 119.205 119.800 -0.046 0.000 2.230 143 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 143 Q C 1.814 177.777 176.000 -0.061 0.000 0.963 143 Q CA 1.184 56.958 55.803 -0.047 0.000 0.866 143 Q CB -1.079 27.626 28.738 -0.055 0.000 0.931 143 Q HN 0.179 nan 8.270 nan 0.000 0.452 144 L N -0.230 120.926 121.223 -0.111 0.000 2.042 144 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 144 L C 2.607 179.496 176.870 0.032 0.000 1.076 144 L CA 1.897 56.674 54.840 -0.105 0.000 0.749 144 L CB -0.503 41.472 42.059 -0.141 0.000 0.893 144 L HN 0.177 nan 8.230 nan 0.000 0.432 145 R N 0.510 121.011 120.500 0.001 0.000 2.073 145 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 145 R C 2.349 178.653 176.300 0.006 0.000 1.134 145 R CA 1.586 57.691 56.100 0.008 0.000 0.952 145 R CB -0.250 30.048 30.300 -0.002 0.000 0.850 145 R HN 0.279 nan 8.270 nan 0.000 0.433 146 I N 0.482 121.054 120.570 0.004 0.000 2.142 146 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 146 I C 2.076 178.200 176.117 0.013 0.000 1.078 146 I CA 1.689 62.991 61.300 0.003 0.000 1.343 146 I CB -0.494 37.507 38.000 0.002 0.000 1.046 146 I HN 0.274 nan 8.210 nan 0.000 0.405 147 D N 1.040 121.469 120.400 0.048 0.000 2.104 147 D HA -0.253 4.387 4.640 -0.000 0.000 0.194 147 D C 2.196 178.538 176.300 0.070 0.000 0.994 147 D CA 1.584 55.651 54.000 0.111 0.000 0.830 147 D CB -0.004 40.925 40.800 0.215 0.000 0.959 147 D HN 0.085 nan 8.370 nan 0.000 0.452 148 K N -0.380 120.063 120.400 0.073 0.000 2.032 148 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 148 K C 2.059 178.520 176.600 -0.232 0.000 1.048 148 K CA 1.264 57.452 56.287 -0.165 0.000 0.927 148 K CB -0.235 32.240 32.500 -0.042 0.000 0.712 148 K HN 0.152 nan 8.250 nan 0.000 0.441 149 A N 0.621 123.377 122.820 -0.106 0.000 1.883 149 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 149 A C 2.244 179.773 177.584 -0.092 0.000 1.186 149 A CA 1.836 53.821 52.037 -0.087 0.000 0.624 149 A CB -0.815 18.162 19.000 -0.039 0.000 0.822 149 A HN 0.169 nan 8.150 nan 0.000 0.444 150 V N -0.079 119.791 119.914 -0.073 0.000 2.219 150 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 150 V C 3.095 179.123 176.094 -0.110 0.000 1.053 150 V CA 2.312 64.575 62.300 -0.062 0.000 1.009 150 V CB -1.498 30.310 31.823 -0.025 0.000 0.636 150 V HN 0.661 nan 8.190 nan 0.000 0.445 151 A N -0.506 122.202 122.820 -0.187 0.000 1.903 151 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 151 A C 2.031 179.437 177.584 -0.298 0.000 1.191 151 A CA 2.362 54.227 52.037 -0.288 0.000 0.638 151 A CB -0.718 17.892 19.000 -0.650 0.000 0.823 151 A HN 0.453 nan 8.150 nan 0.000 0.451 152 L N 0.358 121.356 121.223 -0.374 0.000 2.610 152 L HA -0.070 4.270 4.340 -0.000 0.000 0.232 152 L C 2.467 179.295 176.870 -0.070 0.000 1.149 152 L CA 1.500 56.120 54.840 -0.367 0.000 0.872 152 L CB -0.396 41.317 42.059 -0.576 0.000 0.992 152 L HN 0.742 nan 8.230 nan 0.000 0.447 153 Q N -1.427 118.343 119.800 -0.050 0.000 2.482 153 Q HA -0.026 4.314 4.340 -0.000 0.000 0.209 153 Q C -0.062 175.949 176.000 0.019 0.000 0.961 153 Q CA 0.221 56.030 55.803 0.011 0.000 0.945 153 Q CB -0.239 28.499 28.738 -0.000 0.000 1.012 153 Q HN 0.462 nan 8.270 nan 0.000 0.515 154 N N 2.578 121.285 118.700 0.012 0.000 2.430 154 N HA 0.088 4.828 4.740 -0.000 0.000 0.265 154 N C -2.090 173.455 175.510 0.058 0.000 1.100 154 N CA -1.293 51.775 53.050 0.029 0.000 0.961 154 N CB 1.598 40.101 38.487 0.027 0.000 1.075 154 N HN 0.067 nan 8.380 nan 0.000 0.478 155 P HA -0.123 nan 4.420 nan 0.000 0.219 155 P C 0.859 178.113 177.300 -0.077 0.000 1.146 155 P CA 1.302 64.274 63.100 -0.213 0.000 0.808 155 P CB 0.429 31.677 31.700 -0.753 0.000 0.779 156 Q N -0.698 119.125 119.800 0.038 0.000 2.167 156 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 156 Q C 2.249 178.335 176.000 0.142 0.000 0.970 156 Q CA 1.634 57.536 55.803 0.165 0.000 0.855 156 Q CB -1.009 27.772 28.738 0.072 0.000 0.911 156 Q HN 0.180 nan 8.270 nan 0.000 0.438 157 A N 0.550 123.431 122.820 0.101 0.000 1.877 157 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 157 A C 1.769 179.407 177.584 0.090 0.000 1.186 157 A CA 1.505 53.583 52.037 0.069 0.000 0.620 157 A CB -0.831 18.139 19.000 -0.051 0.000 0.822 157 A HN 0.421 nan 8.150 nan 0.000 0.443 158 H N -0.670 118.400 119.070 0.001 0.000 2.319 158 H HA -0.130 4.426 4.556 -0.000 0.000 0.297 158 H C 2.315 177.670 175.328 0.045 0.000 1.097 158 H CA 1.865 57.916 56.048 0.006 0.000 1.285 158 H CB -0.389 29.353 29.762 -0.032 0.000 1.368 158 H HN 0.310 nan 8.280 nan 0.000 0.495 159 V N 1.209 121.247 119.914 0.205 0.000 2.261 159 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 159 V C 2.666 178.852 176.094 0.154 0.000 1.047 159 V CA 1.745 64.141 62.300 0.160 0.000 1.015 159 V CB -0.503 31.462 31.823 0.235 0.000 0.642 159 V HN 0.267 nan 8.190 nan 0.000 0.446 160 I N -0.470 120.216 120.570 0.194 0.000 2.394 160 I HA -0.154 4.016 4.170 -0.000 0.000 0.251 160 I C 2.602 178.917 176.117 0.330 0.000 1.136 160 I CA 1.115 62.557 61.300 0.236 0.000 1.425 160 I CB -0.404 37.764 38.000 0.279 0.000 1.079 160 I HN 0.349 nan 8.210 nan 0.000 0.425 161 E N 1.032 121.370 120.200 0.230 0.000 2.038 161 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 161 E C 1.791 178.496 176.600 0.175 0.000 1.000 161 E CA 1.751 58.269 56.400 0.195 0.000 0.803 161 E CB -0.598 29.184 29.700 0.136 0.000 0.750 161 E HN 0.647 nan 8.360 nan 0.000 0.448 162 N N 0.933 119.711 118.700 0.130 0.000 2.244 162 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 162 N C 2.032 177.573 175.510 0.051 0.000 1.016 162 N CA 0.171 53.272 53.050 0.084 0.000 0.866 162 N CB -0.011 38.509 38.487 0.055 0.000 0.980 162 N HN 0.043 nan 8.380 nan 0.000 0.430 163 L N 0.637 121.884 121.223 0.039 0.000 2.012 163 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 163 L C 1.788 178.592 176.870 -0.110 0.000 1.073 163 L CA 1.949 56.743 54.840 -0.076 0.000 0.748 163 L CB -0.419 41.551 42.059 -0.149 0.000 0.891 163 L HN 0.332 nan 8.230 nan 0.000 0.431 164 H N -0.839 118.301 119.070 0.118 0.000 2.333 164 H HA -0.037 4.519 4.556 -0.000 0.000 0.302 164 H C 2.224 177.657 175.328 0.176 0.000 1.075 164 H CA 1.392 57.564 56.048 0.207 0.000 1.348 164 H CB -0.219 29.660 29.762 0.196 0.000 1.393 164 H HN 0.434 nan 8.280 nan 0.000 0.509 165 A N 0.852 123.792 122.820 0.200 0.000 1.958 165 A HA -0.270 4.050 4.320 -0.000 0.000 0.221 165 A C 2.466 180.096 177.584 0.077 0.000 1.178 165 A CA 2.161 54.275 52.037 0.128 0.000 0.642 165 A CB -1.132 17.927 19.000 0.098 0.000 0.816 165 A HN 0.507 nan 8.150 nan 0.000 0.453 166 A N -1.062 121.765 122.820 0.011 0.000 1.975 166 A HA 0.401 4.721 4.320 -0.000 0.000 0.215 166 A C 2.397 179.884 177.584 -0.162 0.000 1.170 166 A CA 1.519 53.523 52.037 -0.056 0.000 0.656 166 A CB -0.693 18.250 19.000 -0.094 0.000 0.821 166 A HN 1.014 nan 8.150 nan 0.000 0.449 167 A N -1.613 121.066 122.820 -0.235 0.000 1.970 167 A HA 0.303 4.623 4.320 -0.000 0.000 0.216 167 A C 0.589 177.755 177.584 -0.696 0.000 1.170 167 A CA 0.563 52.241 52.037 -0.599 0.000 0.645 167 A CB -0.233 18.407 19.000 -0.599 0.000 0.816 167 A HN 0.486 nan 8.150 nan 0.000 0.447 168 Y N -1.658 118.613 120.300 -0.049 0.000 2.446 168 Y HA 0.451 5.001 4.550 -0.000 0.000 0.345 168 Y C 1.174 177.076 175.900 0.004 0.000 0.984 168 Y CA -1.108 56.995 58.100 0.005 0.000 1.058 168 Y CB 1.572 40.056 38.460 0.040 0.000 1.220 168 Y HN 0.022 nan 8.280 nan 0.000 0.455 169 R N 0.329 120.906 120.500 0.129 0.000 2.148 169 R HA -0.103 4.237 4.340 -0.000 0.000 0.227 169 R C 0.870 177.184 176.300 0.022 0.000 1.103 169 R CA 1.102 57.188 56.100 -0.023 0.000 0.983 169 R CB 0.094 30.336 30.300 -0.096 0.000 0.874 169 R HN 0.602 nan 8.270 nan 0.000 0.451 170 N N -0.799 117.938 118.700 0.062 0.000 2.871 170 N HA 0.141 4.881 4.740 -0.000 0.000 0.204 170 N C 0.607 176.101 175.510 -0.027 0.000 1.233 170 N CA 0.980 54.037 53.050 0.012 0.000 1.124 170 N CB 0.584 39.083 38.487 0.019 0.000 1.414 170 N HN 0.058 nan 8.380 nan 0.000 0.511 171 A N 0.118 122.876 122.820 -0.105 0.000 1.780 171 A HA 0.367 4.687 4.320 -0.000 0.000 0.208 171 A C 1.845 179.265 177.584 -0.274 0.000 1.761 171 A CA -0.176 51.753 52.037 -0.180 0.000 1.183 171 A CB -0.414 18.455 19.000 -0.219 0.000 1.162 171 A HN 0.232 nan 8.150 nan 0.000 0.472 172 L N 0.564 121.528 121.223 -0.433 0.000 2.353 172 L HA -0.111 4.229 4.340 -0.000 0.000 0.220 172 L C 2.692 179.458 176.870 -0.173 0.000 1.133 172 L CA 0.959 55.473 54.840 -0.544 0.000 0.798 172 L CB -0.290 41.075 42.059 -1.156 0.000 0.922 172 L HN 0.499 nan 8.230 nan 0.000 0.445 173 A N -0.314 122.499 122.820 -0.012 0.000 2.067 173 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 173 A C 0.868 178.492 177.584 0.067 0.000 1.156 173 A CA 0.185 52.308 52.037 0.143 0.000 0.683 173 A CB -0.642 18.449 19.000 0.152 0.000 0.808 173 A HN 0.468 nan 8.150 nan 0.000 0.455 174 N N 0.549 119.238 118.700 -0.017 0.000 2.441 174 N HA 0.232 4.971 4.740 -0.000 0.000 0.251 174 N C 0.110 175.594 175.510 -0.043 0.000 1.242 174 N CA 0.266 53.299 53.050 -0.028 0.000 0.898 174 N CB 0.445 38.895 38.487 -0.062 0.000 1.100 174 N HN 0.283 nan 8.380 nan 0.000 0.443 175 S N 1.417 117.101 115.700 -0.027 0.000 2.610 175 S HA 0.167 4.637 4.470 -0.000 0.000 0.273 175 S C 1.110 175.629 174.600 -0.136 0.000 1.274 175 S CA -0.786 57.392 58.200 -0.036 0.000 1.023 175 S CB 0.699 63.912 63.200 0.022 0.000 0.962 175 S HN 0.406 nan 8.310 nan 0.000 0.523 176 L N 2.655 123.745 121.223 -0.221 0.000 2.353 176 L HA 0.179 4.519 4.340 -0.000 0.000 0.220 176 L C -0.254 176.106 176.870 -0.851 0.000 1.133 176 L CA 1.309 55.833 54.840 -0.527 0.000 0.798 176 L CB -1.331 40.307 42.059 -0.702 0.000 0.922 176 L HN 0.645 nan 8.230 nan 0.000 0.445 177 Y N -2.724 117.404 120.300 -0.288 0.000 2.446 177 Y HA 0.322 4.872 4.550 -0.000 0.000 0.345 177 Y C 0.411 176.217 175.900 -0.157 0.000 0.984 177 Y CA -1.340 56.512 58.100 -0.412 0.000 1.058 177 Y CB 1.215 39.472 38.460 -0.339 0.000 1.220 177 Y HN -0.236 nan 8.280 nan 0.000 0.455 178 C N 6.095 125.494 119.300 0.165 0.000 2.633 178 C HA 0.246 4.706 4.460 -0.000 0.000 0.415 178 C C -2.128 172.873 174.990 0.018 0.000 1.393 178 C CA -1.574 57.496 59.018 0.088 0.000 1.700 178 C CB -0.701 27.113 27.740 0.124 0.000 2.541 178 C HN 0.514 nan 8.230 nan 0.000 0.603 179 P HA 0.065 nan 4.420 nan 0.000 0.265 179 P C 0.420 177.656 177.300 -0.105 0.000 1.187 179 P CA 0.507 63.573 63.100 -0.058 0.000 0.766 179 P CB 0.514 32.152 31.700 -0.103 0.000 0.820 180 D N 1.625 122.034 120.400 0.016 0.000 2.149 180 D HA -0.198 4.442 4.640 -0.000 0.000 0.198 180 D C 1.701 178.018 176.300 0.028 0.000 0.990 180 D CA 1.642 55.657 54.000 0.026 0.000 0.839 180 D CB -0.779 40.058 40.800 0.062 0.000 0.948 180 D HN 0.600 nan 8.370 nan 0.000 0.460 181 Y N 0.514 120.823 120.300 0.015 0.000 2.384 181 Y HA -0.046 4.503 4.550 -0.000 0.000 0.289 181 Y C 1.737 177.640 175.900 0.006 0.000 1.152 181 Y CA 0.981 59.087 58.100 0.010 0.000 1.258 181 Y CB -0.154 38.312 38.460 0.010 0.000 0.979 181 Y HN -0.206 nan 8.280 nan 0.000 0.549 182 R N 1.064 121.212 120.500 -0.587 0.000 2.254 182 R HA 0.235 4.575 4.340 -0.000 0.000 0.195 182 R C 0.390 176.567 176.300 -0.205 0.000 0.957 182 R CA 0.072 55.879 56.100 -0.489 0.000 1.024 182 R CB -0.089 29.845 30.300 -0.611 0.000 0.952 182 R HN 0.378 nan 8.270 nan 0.000 0.484 183 I N 1.495 121.985 120.570 -0.134 0.000 2.664 183 I HA -0.051 4.118 4.170 -0.000 0.000 0.284 183 I C 1.138 177.221 176.117 -0.056 0.000 1.154 183 I CA 1.008 62.260 61.300 -0.079 0.000 1.402 183 I CB 0.097 38.071 38.000 -0.043 0.000 1.395 183 I HN 0.419 nan 8.210 nan 0.000 0.545 184 G N 5.477 114.240 108.800 -0.062 0.000 2.175 184 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 184 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 184 G C 0.830 175.707 174.900 -0.039 0.000 0.982 184 G CA -0.096 44.980 45.100 -0.041 0.000 0.641 184 G HN 0.656 nan 8.290 nan 0.000 0.527 185 K N -0.411 119.953 120.400 -0.059 0.000 2.402 185 K HA 0.398 4.717 4.320 -0.000 0.000 0.203 185 K C 0.853 177.414 176.600 -0.064 0.000 1.077 185 K CA 0.536 56.796 56.287 -0.045 0.000 1.051 185 K CB 1.582 34.068 32.500 -0.024 0.000 0.907 185 K HN 0.521 nan 8.250 nan 0.000 0.554 186 V N 2.372 122.227 119.914 -0.098 0.000 2.432 186 V HA 0.245 4.365 4.120 -0.000 0.000 0.275 186 V C -0.134 175.884 176.094 -0.127 0.000 1.043 186 V CA -0.199 62.028 62.300 -0.123 0.000 0.925 186 V CB 1.033 32.758 31.823 -0.164 0.000 0.985 186 V HN 0.296 nan 8.190 nan 0.000 0.466 187 T N 4.052 118.532 114.554 -0.123 0.000 2.944 187 T HA 0.600 4.950 4.350 -0.000 0.000 0.284 187 T C -1.983 172.614 174.700 -0.172 0.000 1.010 187 T CA -1.823 60.214 62.100 -0.106 0.000 1.025 187 T CB 1.477 70.311 68.868 -0.057 0.000 1.079 187 T HN 0.480 nan 8.240 nan 0.000 0.516 188 P HA -0.040 nan 4.420 nan 0.000 0.220 188 P C 1.766 178.989 177.300 -0.129 0.000 1.148 188 P CA 0.343 63.323 63.100 -0.200 0.000 0.803 188 P CB -0.164 31.497 31.700 -0.066 0.000 0.782 189 V N 0.021 119.927 119.914 -0.014 0.000 2.427 189 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 189 V C 1.908 178.002 176.094 -0.001 0.000 1.051 189 V CA 1.927 64.259 62.300 0.052 0.000 1.048 189 V CB -1.015 30.842 31.823 0.057 0.000 0.666 189 V HN 0.044 nan 8.190 nan 0.000 0.456 190 E N 0.241 120.396 120.200 -0.074 0.000 2.077 190 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 190 E C 2.180 178.698 176.600 -0.137 0.000 0.989 190 E CA 1.836 58.192 56.400 -0.073 0.000 0.800 190 E CB -0.261 29.386 29.700 -0.088 0.000 0.746 190 E HN 0.653 nan 8.360 nan 0.000 0.452 191 L N 0.290 121.281 121.223 -0.386 0.000 2.027 191 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 191 L C 2.523 179.099 176.870 -0.490 0.000 1.074 191 L CA 0.927 55.338 54.840 -0.715 0.000 0.745 191 L CB -0.608 40.447 42.059 -1.672 0.000 0.898 191 L HN 0.197 nan 8.230 nan 0.000 0.433 192 H N 0.593 119.532 119.070 -0.220 0.000 2.289 192 H HA -0.192 4.364 4.556 -0.000 0.000 0.296 192 H C 1.909 177.252 175.328 0.026 0.000 1.091 192 H CA 1.872 57.958 56.048 0.064 0.000 1.274 192 H CB -0.312 29.500 29.762 0.082 0.000 1.364 192 H HN 0.350 nan 8.280 nan 0.000 0.490 193 D N -0.422 120.050 120.400 0.120 0.000 2.219 193 D HA -0.142 4.498 4.640 -0.000 0.000 0.205 193 D C 2.109 178.450 176.300 0.069 0.000 0.970 193 D CA 0.584 54.627 54.000 0.070 0.000 0.851 193 D CB -0.549 40.284 40.800 0.055 0.000 0.943 193 D HN 0.408 nan 8.370 nan 0.000 0.488 194 Y N 0.913 121.203 120.300 -0.016 0.000 2.220 194 Y HA -0.178 4.372 4.550 -0.000 0.000 0.291 194 Y C 2.272 178.230 175.900 0.096 0.000 1.129 194 Y CA 0.950 59.110 58.100 0.100 0.000 1.161 194 Y CB 0.128 38.627 38.460 0.064 0.000 0.997 194 Y HN -0.211 nan 8.280 nan 0.000 0.522 195 V N -0.178 119.754 119.914 0.029 0.000 2.407 195 V HA -0.275 3.845 4.120 -0.000 0.000 0.245 195 V C 1.997 178.057 176.094 -0.057 0.000 1.041 195 V CA 1.942 64.089 62.300 -0.256 0.000 1.040 195 V CB -0.570 31.063 31.823 -0.318 0.000 0.671 195 V HN 0.373 nan 8.190 nan 0.000 0.455 196 Q N 0.711 120.503 119.800 -0.013 0.000 2.124 196 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 196 Q C 2.073 178.026 176.000 -0.079 0.000 0.977 196 Q CA 1.861 57.653 55.803 -0.020 0.000 0.850 196 Q CB -0.219 28.514 28.738 -0.008 0.000 0.901 196 Q HN 0.897 nan 8.270 nan 0.000 0.429 197 N N -1.533 117.050 118.700 -0.195 0.000 2.392 197 N HA -0.096 4.644 4.740 -0.000 0.000 0.177 197 N C 0.732 175.933 175.510 -0.515 0.000 1.066 197 N CA 0.641 53.459 53.050 -0.386 0.000 0.895 197 N CB 0.111 38.369 38.487 -0.381 0.000 0.988 197 N HN 0.371 nan 8.380 nan 0.000 0.457 198 H N -1.101 117.902 119.070 -0.113 0.000 2.788 198 H HA 0.260 4.816 4.556 -0.000 0.000 0.262 198 H C -0.254 175.130 175.328 0.092 0.000 0.968 198 H CA -0.179 55.798 56.048 -0.118 0.000 1.218 198 H CB 0.244 29.814 29.762 -0.319 0.000 1.443 198 H HN 0.052 nan 8.280 nan 0.000 0.478 199 F N 3.200 123.149 119.950 -0.002 0.000 2.660 199 F HA 0.214 4.741 4.527 -0.000 0.000 0.342 199 F C 0.655 176.445 175.800 -0.017 0.000 1.195 199 F CA -0.560 57.445 58.000 0.008 0.000 1.300 199 F CB -0.512 38.505 39.000 0.027 0.000 1.616 199 F HN 0.012 nan 8.300 nan 0.000 0.592 200 T N -4.157 110.459 114.554 0.104 0.000 2.930 200 T HA 0.341 4.691 4.350 -0.000 0.000 0.290 200 T C 1.277 175.985 174.700 0.014 0.000 1.052 200 T CA -0.624 61.503 62.100 0.044 0.000 1.017 200 T CB 1.722 70.595 68.868 0.008 0.000 1.137 200 T HN 0.001 nan 8.240 nan 0.000 0.511 201 S N 0.820 116.524 115.700 0.006 0.000 2.365 201 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 201 S C 2.306 176.900 174.600 -0.011 0.000 1.039 201 S CA 1.532 59.730 58.200 -0.004 0.000 1.033 201 S CB -0.926 62.269 63.200 -0.009 0.000 0.887 201 S HN 0.967 nan 8.310 nan 0.000 0.447 202 A N 0.695 123.509 122.820 -0.011 0.000 2.209 202 A HA 0.078 4.398 4.320 -0.000 0.000 0.212 202 A C 1.784 179.361 177.584 -0.011 0.000 1.158 202 A CA 0.557 52.589 52.037 -0.008 0.000 0.742 202 A CB -0.177 18.820 19.000 -0.005 0.000 0.790 202 A HN 0.403 nan 8.150 nan 0.000 0.472 203 R N -1.636 118.850 120.500 -0.022 0.000 2.468 203 R HA 0.449 4.789 4.340 -0.000 0.000 0.280 203 R C -0.313 175.965 176.300 -0.036 0.000 0.963 203 R CA -0.013 56.063 56.100 -0.040 0.000 1.083 203 R CB 0.275 30.531 30.300 -0.074 0.000 1.200 203 R HN 0.426 nan 8.270 nan 0.000 0.541 204 M N -0.110 119.478 119.600 -0.019 0.000 2.572 204 M HA 0.600 5.080 4.480 -0.000 0.000 0.299 204 M C -1.586 174.717 176.300 0.005 0.000 1.205 204 M CA -0.721 54.571 55.300 -0.013 0.000 0.876 204 M CB 2.716 35.303 32.600 -0.022 0.000 1.728 204 M HN 0.024 nan 8.290 nan 0.000 0.458 205 A N 2.267 125.114 122.820 0.046 0.000 2.549 205 A HA 0.825 5.144 4.320 -0.000 0.000 0.297 205 A C -2.246 175.393 177.584 0.092 0.000 1.061 205 A CA -0.580 51.472 52.037 0.025 0.000 0.690 205 A CB 1.680 20.671 19.000 -0.014 0.000 1.287 205 A HN 0.724 nan 8.150 nan 0.000 0.402 206 L N 3.513 124.752 121.223 0.025 0.000 2.345 206 L HA 0.632 4.972 4.340 -0.000 0.000 0.274 206 L C -1.343 175.546 176.870 0.031 0.000 0.999 206 L CA -0.295 54.575 54.840 0.050 0.000 0.849 206 L CB 0.849 42.909 42.059 0.001 0.000 1.220 206 L HN 0.556 nan 8.230 nan 0.000 0.422 207 I N 3.844 124.483 120.570 0.115 0.000 2.412 207 I HA 0.736 4.906 4.170 -0.000 0.000 0.296 207 I C 0.608 176.781 176.117 0.093 0.000 0.987 207 I CA -0.515 60.834 61.300 0.081 0.000 1.180 207 I CB 1.347 39.402 38.000 0.093 0.000 1.340 207 I HN 0.676 nan 8.210 nan 0.000 0.455 208 G N 5.413 114.251 108.800 0.063 0.000 2.638 208 G HA2 0.681 4.641 3.960 -0.000 0.000 0.302 208 G HA3 0.681 4.641 3.960 -0.000 0.000 0.302 208 G C -1.959 172.987 174.900 0.078 0.000 1.365 208 G CA -0.349 44.788 45.100 0.063 0.000 0.987 208 G HN 0.334 nan 8.290 nan 0.000 0.495 209 L N 1.425 122.694 121.223 0.076 0.000 2.441 209 L HA 0.620 4.960 4.340 -0.000 0.000 0.270 209 L C 0.893 177.785 176.870 0.038 0.000 0.973 209 L CA 0.490 55.381 54.840 0.085 0.000 0.842 209 L CB 1.721 43.860 42.059 0.133 0.000 1.239 209 L HN 1.273 nan 8.230 nan 0.000 0.406 210 G N 3.232 112.029 108.800 -0.005 0.000 2.421 210 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.300 210 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.300 210 G C 0.060 174.950 174.900 -0.017 0.000 0.974 210 G CA 0.739 45.814 45.100 -0.043 0.000 1.062 210 G HN 0.819 nan 8.290 nan 0.000 0.514 211 V N -2.639 117.271 119.914 -0.006 0.000 3.096 211 V HA 0.944 5.064 4.120 -0.000 0.000 0.319 211 V C 0.697 176.788 176.094 -0.006 0.000 1.103 211 V CA -0.390 61.908 62.300 -0.004 0.000 1.016 211 V CB 1.701 33.528 31.823 0.006 0.000 1.090 211 V HN 1.240 nan 8.190 nan 0.000 0.449 212 S N -0.816 114.886 115.700 0.004 0.000 2.586 212 S HA 0.317 4.787 4.470 -0.000 0.000 0.274 212 S C 0.786 175.417 174.600 0.053 0.000 1.281 212 S CA 0.205 58.422 58.200 0.028 0.000 1.035 212 S CB 0.740 63.957 63.200 0.028 0.000 0.962 212 S HN 0.926 nan 8.310 nan 0.000 0.512 213 H N 3.026 122.086 119.070 -0.016 0.000 2.321 213 H HA 0.086 4.642 4.556 -0.000 0.000 0.300 213 H C -1.176 174.147 175.328 -0.008 0.000 1.087 213 H CA 2.336 58.376 56.048 -0.013 0.000 1.319 213 H CB -1.214 28.542 29.762 -0.010 0.000 1.379 213 H HN 0.547 nan 8.280 nan 0.000 0.501 214 P HA -0.203 nan 4.420 nan 0.000 0.216 214 P C 1.776 179.057 177.300 -0.031 0.000 1.157 214 P CA 1.457 64.560 63.100 0.004 0.000 0.880 214 P CB -0.067 31.651 31.700 0.030 0.000 0.791 215 V N -0.795 119.107 119.914 -0.020 0.000 2.343 215 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 215 V C 2.558 178.631 176.094 -0.035 0.000 1.051 215 V CA 1.534 63.825 62.300 -0.014 0.000 1.036 215 V CB -1.127 30.695 31.823 -0.002 0.000 0.654 215 V HN 0.066 nan 8.190 nan 0.000 0.451 216 L N -0.399 120.775 121.223 -0.081 0.000 1.994 216 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 216 L C 2.611 179.395 176.870 -0.143 0.000 1.071 216 L CA 2.096 56.867 54.840 -0.115 0.000 0.745 216 L CB -0.611 41.347 42.059 -0.169 0.000 0.892 216 L HN 0.291 nan 8.230 nan 0.000 0.431 217 K N -0.306 119.956 120.400 -0.230 0.000 2.127 217 K HA -0.312 4.008 4.320 -0.000 0.000 0.208 217 K C 2.150 178.699 176.600 -0.084 0.000 1.047 217 K CA 1.893 58.074 56.287 -0.177 0.000 0.927 217 K CB 0.006 32.400 32.500 -0.177 0.000 0.716 217 K HN 0.118 nan 8.250 nan 0.000 0.450 218 Q N 0.149 119.918 119.800 -0.052 0.000 1.990 218 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 218 Q C 1.887 177.902 176.000 0.026 0.000 0.980 218 Q CA 1.934 57.728 55.803 -0.015 0.000 0.832 218 Q CB -0.226 28.516 28.738 0.005 0.000 0.897 218 Q HN 0.155 nan 8.270 nan 0.000 0.427 219 V N 0.944 120.904 119.914 0.076 0.000 2.278 219 V HA -0.379 3.741 4.120 -0.000 0.000 0.251 219 V C 2.272 178.461 176.094 0.157 0.000 1.062 219 V CA 2.145 64.560 62.300 0.193 0.000 1.038 219 V CB -1.367 30.517 31.823 0.101 0.000 0.646 219 V HN 0.567 nan 8.190 nan 0.000 0.447 220 A N -0.838 122.004 122.820 0.036 0.000 1.877 220 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 220 A C 2.195 179.762 177.584 -0.028 0.000 1.186 220 A CA 1.979 54.017 52.037 0.001 0.000 0.620 220 A CB -0.533 18.437 19.000 -0.049 0.000 0.822 220 A HN 0.620 nan 8.150 nan 0.000 0.443 221 E N -0.698 119.468 120.200 -0.057 0.000 2.106 221 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 221 E C 2.350 178.857 176.600 -0.156 0.000 0.984 221 E CA 1.123 57.471 56.400 -0.087 0.000 0.806 221 E CB -0.103 29.551 29.700 -0.077 0.000 0.750 221 E HN 0.689 nan 8.360 nan 0.000 0.458 222 Q N -0.828 118.837 119.800 -0.225 0.000 2.049 222 Q HA -0.086 4.254 4.340 -0.000 0.000 0.198 222 Q C 1.319 176.870 176.000 -0.747 0.000 0.971 222 Q CA 1.217 56.682 55.803 -0.562 0.000 0.833 222 Q CB 0.159 28.441 28.738 -0.760 0.000 0.896 222 Q HN 0.295 nan 8.270 nan 0.000 0.434 223 F N -1.607 118.322 119.950 -0.035 0.000 2.746 223 F HA 0.197 4.724 4.527 -0.000 0.000 0.313 223 F C 1.230 177.014 175.800 -0.028 0.000 1.095 223 F CA 0.051 58.032 58.000 -0.032 0.000 1.224 223 F CB 0.812 39.791 39.000 -0.035 0.000 1.060 223 F HN -0.105 nan 8.300 nan 0.000 0.584 224 L N -0.541 120.728 121.223 0.077 0.000 3.069 224 L HA 0.239 4.579 4.340 -0.000 0.000 0.271 224 L C 0.158 177.033 176.870 0.009 0.000 1.201 224 L CA -0.142 54.729 54.840 0.051 0.000 1.015 224 L CB -0.042 42.044 42.059 0.046 0.000 1.371 224 L HN -0.116 nan 8.230 nan 0.000 0.574 225 N N 2.422 121.110 118.700 -0.020 0.000 2.605 225 N HA 0.109 4.849 4.740 -0.000 0.000 0.282 225 N C -0.846 174.655 175.510 -0.015 0.000 1.206 225 N CA 0.289 53.323 53.050 -0.027 0.000 1.074 225 N CB 0.102 38.560 38.487 -0.049 0.000 1.434 225 N HN 0.058 nan 8.380 nan 0.000 0.506 226 I N 2.339 122.908 120.570 -0.001 0.000 2.411 226 I HA 0.334 4.504 4.170 -0.000 0.000 0.284 226 I C 0.300 176.417 176.117 -0.000 0.000 1.012 226 I CA -0.641 60.663 61.300 0.006 0.000 1.119 226 I CB 0.995 39.014 38.000 0.031 0.000 1.261 226 I HN 0.118 nan 8.210 nan 0.000 0.448 227 R N 3.684 124.179 120.500 -0.009 0.000 2.312 227 R HA 0.605 4.945 4.340 -0.000 0.000 0.311 227 R C 0.302 176.593 176.300 -0.016 0.000 1.004 227 R CA -0.097 55.995 56.100 -0.013 0.000 0.902 227 R CB 1.486 31.777 30.300 -0.015 0.000 1.073 227 R HN 0.927 nan 8.270 nan 0.000 0.457 228 G N 2.332 111.118 108.800 -0.022 0.000 2.970 228 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.249 228 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.249 228 G C 0.541 175.412 174.900 -0.048 0.000 1.113 228 G CA -0.111 44.970 45.100 -0.032 0.000 1.119 228 G HN 0.791 nan 8.290 nan 0.000 0.552 229 G N -0.484 108.273 108.800 -0.072 0.000 2.607 229 G HA2 0.506 4.466 3.960 -0.000 0.000 0.215 229 G HA3 0.506 4.466 3.960 -0.000 0.000 0.215 229 G C 0.617 175.465 174.900 -0.087 0.000 1.275 229 G CA 1.242 46.275 45.100 -0.112 0.000 0.842 229 G HN 1.003 nan 8.290 nan 0.000 0.555 230 L N -2.740 118.434 121.223 -0.082 0.000 2.630 230 L HA 0.677 5.017 4.340 -0.000 0.000 0.258 230 L C 0.719 177.572 176.870 -0.028 0.000 1.072 230 L CA -0.091 54.717 54.840 -0.054 0.000 0.885 230 L CB 2.001 44.017 42.059 -0.072 0.000 1.502 230 L HN 0.377 nan 8.230 nan 0.000 0.406 231 G N -0.471 108.330 108.800 0.002 0.000 3.306 231 G HA2 0.416 4.376 3.960 -0.000 0.000 0.202 231 G HA3 0.416 4.376 3.960 -0.000 0.000 0.202 231 G C -0.406 174.515 174.900 0.034 0.000 1.673 231 G CA -0.256 44.853 45.100 0.015 0.000 0.776 231 G HN 0.723 nan 8.290 nan 0.000 0.740 232 L N 0.373 121.626 121.223 0.050 0.000 4.686 232 L HA -0.147 4.193 4.340 -0.000 0.000 0.583 232 L C -0.501 176.447 176.870 0.129 0.000 0.964 232 L CA 0.263 55.149 54.840 0.077 0.000 0.458 232 L CB -2.179 39.922 42.059 0.071 0.000 0.332 232 L HN 0.220 nan 8.230 nan 0.000 1.172 233 S N 3.171 118.951 115.700 0.135 0.000 3.869 233 S HA 0.572 5.042 4.470 -0.000 0.000 0.241 233 S C 1.147 175.818 174.600 0.117 0.000 1.363 233 S CA 0.221 58.534 58.200 0.188 0.000 0.894 233 S CB 0.376 63.669 63.200 0.155 0.000 1.519 233 S HN 1.179 nan 8.310 nan 0.000 0.470 234 G N 0.380 109.259 108.800 0.131 0.000 5.153 234 G HA2 0.396 4.356 3.960 -0.000 0.000 0.213 234 G HA3 0.396 4.356 3.960 -0.000 0.000 0.213 234 G C 0.567 175.525 174.900 0.098 0.000 1.576 234 G CA 0.051 45.210 45.100 0.098 0.000 0.640 234 G HN 0.559 nan 8.290 nan 0.000 0.237 235 A N 0.633 123.491 122.820 0.064 0.000 1.902 235 A HA 0.389 4.709 4.320 -0.000 0.000 0.217 235 A C 1.373 178.968 177.584 0.019 0.000 1.181 235 A CA 2.065 54.117 52.037 0.025 0.000 0.623 235 A CB -0.267 18.724 19.000 -0.016 0.000 0.818 235 A HN 1.405 nan 8.150 nan 0.000 0.443 236 K N -2.213 118.190 120.400 0.006 0.000 6.958 236 K HA -0.042 4.278 4.320 -0.000 0.000 0.778 236 K C -0.278 176.318 176.600 -0.006 0.000 2.415 236 K CA 0.307 56.599 56.287 0.009 0.000 1.749 236 K CB -1.198 31.325 32.500 0.038 0.000 2.102 236 K HN 1.124 nan 8.250 nan 0.000 0.285 237 A N 5.493 128.292 122.820 -0.035 0.000 2.454 237 A HA 0.231 4.551 4.320 -0.000 0.000 0.260 237 A C -0.202 177.469 177.584 0.145 0.000 1.106 237 A CA 0.079 52.094 52.037 -0.037 0.000 0.780 237 A CB 0.354 19.201 19.000 -0.255 0.000 1.044 237 A HN 0.485 nan 8.150 nan 0.000 0.498 238 K N 2.636 123.155 120.400 0.198 0.000 2.264 238 K HA 0.170 4.490 4.320 -0.000 0.000 0.277 238 K C -1.047 175.799 176.600 0.409 0.000 1.067 238 K CA -0.116 56.317 56.287 0.243 0.000 0.900 238 K CB 0.973 33.553 32.500 0.134 0.000 1.124 238 K HN 0.737 nan 8.250 nan 0.000 0.469 239 Y N 1.993 122.455 120.300 0.270 0.000 2.411 239 Y HA -0.099 4.451 4.550 -0.000 0.000 0.333 239 Y C 1.151 177.107 175.900 0.093 0.000 1.186 239 Y CA 1.071 59.222 58.100 0.085 0.000 1.381 239 Y CB 0.499 38.950 38.460 -0.015 0.000 1.273 239 Y HN 0.758 nan 8.280 nan 0.000 0.546 240 H N 2.662 121.316 119.070 -0.694 0.000 1.785 240 H HA 0.433 4.989 4.556 -0.000 0.000 0.156 240 H C 0.346 175.329 175.328 -0.575 0.000 1.015 240 H CA 0.677 56.482 56.048 -0.405 0.000 1.056 240 H CB 0.460 30.073 29.762 -0.248 0.000 0.903 240 H HN 0.949 nan 8.280 nan 0.000 0.313 241 G N -0.437 107.711 108.800 -1.087 0.000 2.710 241 G HA2 0.430 4.390 3.960 -0.000 0.000 0.668 241 G HA3 0.430 4.390 3.960 -0.000 0.000 0.668 241 G C 0.362 174.836 174.900 -0.710 0.000 1.320 241 G CA 0.347 44.922 45.100 -0.876 0.000 0.860 241 G HN 1.669 nan 8.290 nan 0.000 0.538 242 G N -0.928 107.625 108.800 -0.412 0.000 2.331 242 G HA2 0.631 4.591 3.960 -0.000 0.000 0.479 242 G HA3 0.631 4.591 3.960 -0.000 0.000 0.479 242 G C -0.607 174.189 174.900 -0.172 0.000 1.262 242 G CA 0.619 45.555 45.100 -0.273 0.000 1.029 242 G HN 2.470 nan 8.290 nan 0.000 0.487 243 E N -1.105 119.039 120.200 -0.095 0.000 2.331 243 E HA 0.721 5.071 4.350 -0.000 0.000 0.275 243 E C -1.272 175.308 176.600 -0.033 0.000 0.895 243 E CA -1.067 55.294 56.400 -0.066 0.000 0.753 243 E CB 2.336 32.012 29.700 -0.039 0.000 1.216 243 E HN 0.671 nan 8.360 nan 0.000 0.434 244 I N 1.545 122.087 120.570 -0.047 0.000 2.646 244 I HA 0.519 4.689 4.170 -0.000 0.000 0.299 244 I C -0.310 175.774 176.117 -0.055 0.000 1.036 244 I CA -0.962 60.321 61.300 -0.028 0.000 1.074 244 I CB 2.175 40.170 38.000 -0.007 0.000 1.258 244 I HN 0.406 nan 8.210 nan 0.000 0.430 245 R N 3.691 124.162 120.500 -0.049 0.000 2.518 245 R HA 0.302 4.642 4.340 -0.000 0.000 0.296 245 R C -1.172 175.092 176.300 -0.060 0.000 1.080 245 R CA -0.619 55.430 56.100 -0.085 0.000 0.922 245 R CB 2.158 32.389 30.300 -0.116 0.000 1.184 245 R HN 0.567 nan 8.270 nan 0.000 0.445 246 E N 3.047 123.206 120.200 -0.070 0.000 2.121 246 E HA 0.089 4.439 4.350 -0.000 0.000 0.255 246 E C -0.546 176.007 176.600 -0.078 0.000 0.906 246 E CA -0.639 55.723 56.400 -0.063 0.000 0.745 246 E CB 0.960 30.617 29.700 -0.071 0.000 1.155 246 E HN 0.265 nan 8.360 nan 0.000 0.424 247 Q N 1.819 121.581 119.800 -0.064 0.000 2.333 247 Q HA -0.048 4.292 4.340 -0.000 0.000 0.299 247 Q C -0.262 175.703 176.000 -0.058 0.000 1.067 247 Q CA 1.103 56.871 55.803 -0.057 0.000 0.943 247 Q CB 0.955 29.668 28.738 -0.041 0.000 1.233 247 Q HN 0.707 nan 8.270 nan 0.000 0.401 248 N N -0.484 118.184 118.700 -0.053 0.000 2.690 248 N HA 0.077 4.817 4.740 -0.000 0.000 0.262 248 N C -0.097 175.390 175.510 -0.039 0.000 0.936 248 N CA 0.300 53.315 53.050 -0.058 0.000 0.990 248 N CB 0.202 38.642 38.487 -0.080 0.000 1.677 248 N HN 0.687 nan 8.380 nan 0.000 0.826 249 G N 3.048 111.832 108.800 -0.027 0.000 2.064 249 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.243 249 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.243 249 G C -0.505 174.383 174.900 -0.019 0.000 0.594 249 G CA 0.710 45.800 45.100 -0.016 0.000 1.003 249 G HN 0.380 nan 8.290 nan 0.000 0.403 250 D N 0.583 120.965 120.400 -0.031 0.000 2.351 250 D HA -0.003 4.637 4.640 -0.000 0.000 0.232 250 D C 2.011 178.318 176.300 0.012 0.000 1.275 250 D CA 0.875 54.866 54.000 -0.015 0.000 0.882 250 D CB 0.422 41.203 40.800 -0.031 0.000 1.221 250 D HN 0.428 nan 8.370 nan 0.000 0.485 251 S N -0.700 115.019 115.700 0.031 0.000 2.481 251 S HA 0.039 4.509 4.470 -0.000 0.000 0.231 251 S C 0.782 175.407 174.600 0.041 0.000 0.996 251 S CA 0.324 58.545 58.200 0.035 0.000 0.942 251 S CB 0.081 63.303 63.200 0.036 0.000 0.768 251 S HN 0.375 nan 8.310 nan 0.000 0.520 252 L N 1.145 122.406 121.223 0.063 0.000 2.513 252 L HA 0.414 4.754 4.340 -0.000 0.000 0.261 252 L C -1.243 175.687 176.870 0.100 0.000 0.945 252 L CA -0.891 53.991 54.840 0.070 0.000 0.848 252 L CB 2.438 44.549 42.059 0.087 0.000 1.334 252 L HN -0.145 nan 8.230 nan 0.000 0.407 253 V N 2.458 122.396 119.914 0.040 0.000 2.439 253 V HA 0.116 4.236 4.120 -0.000 0.000 0.271 253 V C 0.164 176.264 176.094 0.011 0.000 1.040 253 V CA -0.064 62.249 62.300 0.022 0.000 1.002 253 V CB 0.078 31.884 31.823 -0.029 0.000 1.000 253 V HN 0.527 nan 8.190 nan 0.000 0.477 254 H N 3.791 122.799 119.070 -0.103 0.000 2.562 254 H HA 0.668 5.224 4.556 -0.000 0.000 0.314 254 H C 0.067 175.209 175.328 -0.309 0.000 1.079 254 H CA -0.195 55.735 56.048 -0.197 0.000 1.349 254 H CB 1.758 31.477 29.762 -0.072 0.000 1.432 254 H HN 0.756 nan 8.280 nan 0.000 0.479 255 A N 2.431 125.013 122.820 -0.395 0.000 2.449 255 A HA 0.711 5.030 4.320 -0.000 0.000 0.302 255 A C -1.129 176.113 177.584 -0.570 0.000 1.048 255 A CA -0.532 51.285 52.037 -0.365 0.000 0.708 255 A CB 1.595 20.463 19.000 -0.221 0.000 1.274 255 A HN 0.735 nan 8.150 nan 0.000 0.410 256 A N 1.769 124.340 122.820 -0.415 0.000 2.371 256 A HA 0.803 5.123 4.320 -0.000 0.000 0.311 256 A C -1.160 176.209 177.584 -0.358 0.000 1.068 256 A CA -0.476 51.343 52.037 -0.364 0.000 0.744 256 A CB 1.240 20.088 19.000 -0.253 0.000 1.239 256 A HN 1.334 nan 8.150 nan 0.000 0.435 257 L N 3.107 124.035 121.223 -0.492 0.000 2.436 257 L HA 0.812 5.152 4.340 -0.000 0.000 0.268 257 L C -1.811 174.811 176.870 -0.412 0.000 0.974 257 L CA -0.557 53.981 54.840 -0.503 0.000 0.826 257 L CB 1.801 43.432 42.059 -0.713 0.000 1.291 257 L HN 0.599 nan 8.230 nan 0.000 0.406 258 V N 3.177 123.011 119.914 -0.133 0.000 3.048 258 V HA 0.864 4.983 4.120 -0.000 0.000 0.303 258 V C -0.787 175.395 176.094 0.148 0.000 1.214 258 V CA -0.335 62.011 62.300 0.078 0.000 0.984 258 V CB 2.235 34.037 31.823 -0.036 0.000 1.054 258 V HN 0.949 nan 8.190 nan 0.000 0.430 259 A N 2.404 125.392 122.820 0.279 0.000 2.479 259 A HA 0.780 5.099 4.320 -0.000 0.000 0.296 259 A C -0.503 177.033 177.584 -0.080 0.000 1.121 259 A CA -0.644 51.440 52.037 0.078 0.000 0.743 259 A CB 1.500 20.507 19.000 0.012 0.000 1.323 259 A HN 0.795 nan 8.150 nan 0.000 0.415 260 E N 0.597 120.470 120.200 -0.545 0.000 2.493 260 E HA 0.164 4.514 4.350 -0.000 0.000 0.255 260 E C 0.689 177.108 176.600 -0.300 0.000 0.999 260 E CA 0.590 56.634 56.400 -0.594 0.000 0.934 260 E CB 0.438 29.597 29.700 -0.902 0.000 0.940 260 E HN 0.715 nan 8.360 nan 0.000 0.473 261 S N 3.474 118.963 115.700 -0.352 0.000 3.096 261 S HA 0.666 5.136 4.470 -0.000 0.000 0.169 261 S C -0.001 174.395 174.600 -0.341 0.000 0.736 261 S CA -0.112 57.674 58.200 -0.689 0.000 0.976 261 S CB 0.528 62.874 63.200 -1.423 0.000 0.705 261 S HN 0.533 nan 8.310 nan 0.000 0.666 262 A N 0.093 122.743 122.820 -0.283 0.000 2.540 262 A HA 0.802 5.122 4.320 -0.000 0.000 0.297 262 A C -0.407 177.155 177.584 -0.036 0.000 1.056 262 A CA -0.432 51.559 52.037 -0.076 0.000 0.700 262 A CB 0.832 19.851 19.000 0.031 0.000 1.280 262 A HN 1.294 nan 8.150 nan 0.000 0.398 263 A N 1.460 124.289 122.820 0.015 0.000 2.483 263 A HA 0.491 4.811 4.320 -0.000 0.000 0.238 263 A C 0.441 178.032 177.584 0.010 0.000 1.070 263 A CA -0.038 52.018 52.037 0.032 0.000 0.770 263 A CB -0.135 18.895 19.000 0.050 0.000 1.008 263 A HN 1.425 nan 8.150 nan 0.000 0.497 264 I N 1.674 122.245 120.570 0.002 0.000 2.821 264 I HA 0.255 4.425 4.170 -0.000 0.000 0.294 264 I C 1.462 177.573 176.117 -0.010 0.000 1.210 264 I CA 2.089 63.380 61.300 -0.016 0.000 1.430 264 I CB 0.296 38.282 38.000 -0.024 0.000 1.356 264 I HN 1.209 nan 8.210 nan 0.000 0.563 265 G N 3.906 112.691 108.800 -0.025 0.000 2.253 265 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.251 265 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.251 265 G C 0.478 175.363 174.900 -0.025 0.000 0.998 265 G CA 0.316 45.395 45.100 -0.034 0.000 0.621 265 G HN 1.126 nan 8.290 nan 0.000 0.524 266 S N 0.518 116.214 115.700 -0.007 0.000 2.537 266 S HA 0.444 4.914 4.470 -0.000 0.000 0.280 266 S C 1.861 176.458 174.600 -0.006 0.000 1.335 266 S CA 0.837 59.037 58.200 0.001 0.000 1.025 266 S CB 1.229 64.440 63.200 0.019 0.000 0.836 266 S HN 1.894 nan 8.310 nan 0.000 0.523 267 A N 1.564 124.381 122.820 -0.006 0.000 1.902 267 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 267 A C 2.194 179.782 177.584 0.007 0.000 1.181 267 A CA 1.593 53.623 52.037 -0.013 0.000 0.623 267 A CB -1.096 17.893 19.000 -0.018 0.000 0.818 267 A HN 1.002 nan 8.150 nan 0.000 0.443 268 E N -0.265 119.958 120.200 0.039 0.000 2.160 268 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 268 E C 2.215 178.924 176.600 0.181 0.000 0.991 268 E CA 0.829 57.286 56.400 0.095 0.000 0.810 268 E CB -0.227 29.554 29.700 0.134 0.000 0.742 268 E HN 0.589 nan 8.360 nan 0.000 0.466 269 A N 1.553 124.446 122.820 0.121 0.000 1.873 269 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 269 A C 1.793 179.428 177.584 0.085 0.000 1.193 269 A CA 2.238 54.338 52.037 0.104 0.000 0.629 269 A CB -0.958 18.058 19.000 0.025 0.000 0.826 269 A HN 0.343 nan 8.150 nan 0.000 0.447 270 N N 0.583 119.292 118.700 0.015 0.000 2.149 270 N HA -0.040 4.700 4.740 -0.000 0.000 0.188 270 N C 1.804 177.291 175.510 -0.038 0.000 1.019 270 N CA 1.550 54.582 53.050 -0.029 0.000 0.857 270 N CB -0.402 38.045 38.487 -0.067 0.000 0.997 270 N HN 0.515 nan 8.380 nan 0.000 0.426 271 A N 0.596 123.384 122.820 -0.055 0.000 1.883 271 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 271 A C 1.859 179.294 177.584 -0.249 0.000 1.186 271 A CA 1.250 53.193 52.037 -0.157 0.000 0.624 271 A CB -1.029 17.846 19.000 -0.209 0.000 0.822 271 A HN 0.238 nan 8.150 nan 0.000 0.444 272 F N 0.082 119.931 119.950 -0.169 0.000 2.126 272 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 272 F C 2.955 178.674 175.800 -0.135 0.000 1.096 272 F CA 1.729 59.568 58.000 -0.268 0.000 1.255 272 F CB -0.514 38.331 39.000 -0.258 0.000 0.997 272 F HN 0.182 nan 8.300 nan 0.000 0.479 273 S N -0.416 115.349 115.700 0.109 0.000 2.399 273 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 273 S C 2.190 176.840 174.600 0.084 0.000 1.022 273 S CA 1.048 59.309 58.200 0.102 0.000 0.983 273 S CB -0.359 62.856 63.200 0.025 0.000 0.803 273 S HN 0.107 nan 8.310 nan 0.000 0.480 274 V N 1.628 121.540 119.914 -0.003 0.000 2.358 274 V HA -0.109 4.011 4.120 -0.000 0.000 0.246 274 V C 2.253 178.374 176.094 0.044 0.000 1.047 274 V CA 1.530 63.826 62.300 -0.007 0.000 1.035 274 V CB -0.656 31.130 31.823 -0.061 0.000 0.658 274 V HN 0.443 nan 8.190 nan 0.000 0.452 275 L N 0.325 121.525 121.223 -0.039 0.000 2.056 275 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 275 L C 2.502 179.469 176.870 0.161 0.000 1.078 275 L CA 2.267 57.077 54.840 -0.051 0.000 0.749 275 L CB -0.990 40.861 42.059 -0.346 0.000 0.901 275 L HN 0.420 nan 8.230 nan 0.000 0.433 276 Q N -1.038 118.946 119.800 0.307 0.000 2.118 276 Q HA -0.338 4.002 4.340 -0.000 0.000 0.211 276 Q C 2.059 178.202 176.000 0.239 0.000 0.998 276 Q CA 2.599 58.642 55.803 0.400 0.000 0.872 276 Q CB -0.231 28.765 28.738 0.429 0.000 0.925 276 Q HN 0.703 nan 8.270 nan 0.000 0.414 277 H N -1.194 117.947 119.070 0.118 0.000 2.502 277 H HA 0.019 4.575 4.556 -0.000 0.000 0.283 277 H C 1.948 177.318 175.328 0.069 0.000 1.015 277 H CA 0.962 57.067 56.048 0.095 0.000 1.298 277 H CB 0.132 29.943 29.762 0.081 0.000 1.411 277 H HN 0.071 nan 8.280 nan 0.000 0.556 278 V N 0.446 120.455 119.914 0.157 0.000 2.255 278 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 278 V C 2.316 178.462 176.094 0.086 0.000 1.051 278 V CA 1.820 64.175 62.300 0.092 0.000 1.018 278 V CB -0.505 31.354 31.823 0.060 0.000 0.641 278 V HN 0.339 nan 8.190 nan 0.000 0.445 279 L N -0.808 120.485 121.223 0.116 0.000 2.102 279 L HA 0.360 4.700 4.340 -0.000 0.000 0.202 279 L C 1.024 177.946 176.870 0.086 0.000 1.076 279 L CA 1.164 56.070 54.840 0.110 0.000 0.761 279 L CB -0.145 42.014 42.059 0.167 0.000 0.921 279 L HN 0.568 nan 8.230 nan 0.000 0.444 280 G N -0.848 107.996 108.800 0.073 0.000 2.404 280 G HA2 0.323 4.283 3.960 -0.000 0.000 0.230 280 G HA3 0.323 4.283 3.960 -0.000 0.000 0.230 280 G C -0.657 174.255 174.900 0.019 0.000 1.516 280 G CA -0.406 44.716 45.100 0.038 0.000 1.026 280 G HN 0.277 nan 8.290 nan 0.000 0.660 281 A N 1.592 124.358 122.820 -0.090 0.000 2.918 281 A HA 0.960 5.279 4.320 -0.000 0.000 0.217 281 A C 1.636 179.225 177.584 0.008 0.000 1.936 281 A CA 0.689 52.681 52.037 -0.075 0.000 0.878 281 A CB -0.464 18.395 19.000 -0.235 0.000 1.828 281 A HN 2.231 nan 8.150 nan 0.000 0.716 282 G N -1.055 107.745 108.800 0.000 0.000 2.631 282 G HA2 0.452 4.412 3.960 -0.000 0.000 0.271 282 G HA3 0.452 4.412 3.960 -0.000 0.000 0.271 282 G C -2.306 172.627 174.900 0.054 0.000 1.302 282 G CA -0.509 44.603 45.100 0.020 0.000 1.002 282 G HN 0.564 nan 8.290 nan 0.000 0.519 283 P HA 0.296 nan 4.420 nan 0.000 0.273 283 P C -0.439 176.933 177.300 0.120 0.000 1.250 283 P CA -0.067 63.069 63.100 0.059 0.000 0.793 283 P CB 0.659 32.355 31.700 -0.005 0.000 1.011 284 H N -2.267 116.777 119.070 -0.044 0.000 3.255 284 H HA 0.340 4.896 4.556 -0.000 0.000 0.256 284 H C -0.451 174.862 175.328 -0.025 0.000 1.049 284 H CA 0.226 56.260 56.048 -0.023 0.000 1.202 284 H CB 0.654 30.407 29.762 -0.015 0.000 1.497 284 H HN -0.041 nan 8.280 nan 0.000 0.503 285 V N 1.506 121.467 119.914 0.077 0.000 2.524 285 V HA 0.146 4.266 4.120 -0.000 0.000 0.297 285 V C -0.257 175.836 176.094 -0.002 0.000 1.035 285 V CA -1.384 60.934 62.300 0.029 0.000 0.867 285 V CB 2.179 34.011 31.823 0.014 0.000 1.004 285 V HN 0.118 nan 8.190 nan 0.000 0.426 286 K N 4.715 125.113 120.400 -0.003 0.000 2.430 286 K HA 0.184 4.504 4.320 -0.000 0.000 0.280 286 K C 0.422 177.011 176.600 -0.018 0.000 1.063 286 K CA 0.183 56.464 56.287 -0.010 0.000 1.071 286 K CB -0.024 32.472 32.500 -0.006 0.000 0.899 286 K HN 0.649 nan 8.250 nan 0.000 0.473 287 R N 1.278 121.762 120.500 -0.027 0.000 3.261 287 R HA -0.156 4.184 4.340 -0.000 0.000 0.257 287 R C -0.090 176.182 176.300 -0.048 0.000 1.014 287 R CA 0.425 56.504 56.100 -0.035 0.000 0.681 287 R CB -2.027 28.261 30.300 -0.021 0.000 1.155 287 R HN 0.806 nan 8.270 nan 0.000 0.424 288 G N -0.374 108.382 108.800 -0.072 0.000 2.417 288 G HA2 0.380 4.340 3.960 -0.000 0.000 0.334 288 G HA3 0.380 4.340 3.960 -0.000 0.000 0.334 288 G C 0.870 175.677 174.900 -0.155 0.000 1.150 288 G CA -0.159 44.887 45.100 -0.090 0.000 0.923 288 G HN 0.218 nan 8.290 nan 0.000 0.485 289 S N 0.266 115.886 115.700 -0.133 0.000 2.507 289 S HA -0.100 4.370 4.470 -0.000 0.000 0.235 289 S C 0.821 175.242 174.600 -0.299 0.000 0.988 289 S CA 0.604 58.707 58.200 -0.161 0.000 0.944 289 S CB -0.550 62.616 63.200 -0.057 0.000 0.762 289 S HN 0.829 nan 8.310 nan 0.000 0.526 290 N N 0.712 119.250 118.700 -0.271 0.000 2.699 290 N HA -0.143 4.597 4.740 -0.000 0.000 0.257 290 N C 0.507 175.915 175.510 -0.170 0.000 1.077 290 N CA 0.422 53.301 53.050 -0.285 0.000 0.702 290 N CB -1.340 36.838 38.487 -0.516 0.000 0.886 290 N HN 0.538 nan 8.380 nan 0.000 0.549 291 A N 0.193 122.951 122.820 -0.104 0.000 1.929 291 A HA -0.072 4.247 4.320 -0.000 0.000 0.216 291 A C 2.225 179.789 177.584 -0.033 0.000 1.176 291 A CA 1.649 53.657 52.037 -0.048 0.000 0.628 291 A CB -0.404 18.572 19.000 -0.039 0.000 0.816 291 A HN 0.670 nan 8.150 nan 0.000 0.444 292 T N -2.330 112.188 114.554 -0.059 0.000 3.215 292 T HA 0.142 4.492 4.350 -0.000 0.000 0.254 292 T C 0.729 175.414 174.700 -0.024 0.000 1.149 292 T CA 0.680 62.752 62.100 -0.046 0.000 1.042 292 T CB -0.430 68.392 68.868 -0.077 0.000 0.966 292 T HN 0.230 nan 8.240 nan 0.000 0.534 293 S N 0.735 116.428 115.700 -0.011 0.000 2.399 293 S HA 0.376 4.846 4.470 -0.000 0.000 0.301 293 S C 1.397 176.049 174.600 0.086 0.000 1.093 293 S CA -0.547 57.677 58.200 0.040 0.000 1.077 293 S CB 0.689 63.922 63.200 0.054 0.000 0.980 293 S HN 0.359 nan 8.310 nan 0.000 0.494 294 S N 4.445 120.183 115.700 0.064 0.000 2.365 294 S HA -0.078 4.392 4.470 -0.000 0.000 0.225 294 S C 1.753 176.386 174.600 0.054 0.000 1.039 294 S CA 1.456 59.688 58.200 0.053 0.000 1.033 294 S CB -0.432 62.794 63.200 0.043 0.000 0.887 294 S HN 0.802 nan 8.310 nan 0.000 0.447 295 L N -0.815 120.442 121.223 0.057 0.000 2.056 295 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 295 L C 2.259 179.157 176.870 0.046 0.000 1.078 295 L CA 1.602 56.441 54.840 -0.003 0.000 0.749 295 L CB -0.549 41.490 42.059 -0.034 0.000 0.901 295 L HN 0.399 nan 8.230 nan 0.000 0.433 296 Y N 0.426 120.755 120.300 0.048 0.000 2.109 296 Y HA -0.277 4.273 4.550 -0.000 0.000 0.285 296 Y C 2.891 178.880 175.900 0.147 0.000 1.131 296 Y CA 1.364 59.568 58.100 0.172 0.000 1.121 296 Y CB 0.036 38.587 38.460 0.151 0.000 0.987 296 Y HN 0.115 nan 8.280 nan 0.000 0.495 297 Q N 0.169 120.171 119.800 0.337 0.000 2.173 297 Q HA -0.268 4.072 4.340 -0.000 0.000 0.208 297 Q C 2.388 178.437 176.000 0.081 0.000 0.989 297 Q CA 1.686 57.606 55.803 0.196 0.000 0.872 297 Q CB -1.020 27.790 28.738 0.120 0.000 0.909 297 Q HN 0.634 nan 8.270 nan 0.000 0.420 298 A N -0.236 122.595 122.820 0.018 0.000 1.929 298 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 298 A C 2.441 179.935 177.584 -0.149 0.000 1.176 298 A CA 1.307 53.309 52.037 -0.058 0.000 0.628 298 A CB -0.440 18.518 19.000 -0.070 0.000 0.816 298 A HN 0.214 nan 8.150 nan 0.000 0.444 299 V N -0.180 119.579 119.914 -0.259 0.000 2.323 299 V HA -0.183 3.937 4.120 -0.000 0.000 0.244 299 V C 3.056 178.827 176.094 -0.538 0.000 1.041 299 V CA 1.764 63.735 62.300 -0.548 0.000 1.025 299 V CB -1.121 30.089 31.823 -1.022 0.000 0.656 299 V HN 0.588 nan 8.190 nan 0.000 0.451 300 A N 0.044 122.703 122.820 -0.268 0.000 1.908 300 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 300 A C 2.286 179.845 177.584 -0.043 0.000 1.181 300 A CA 2.341 54.384 52.037 0.010 0.000 0.627 300 A CB -0.554 18.633 19.000 0.313 0.000 0.818 300 A HN 0.560 nan 8.150 nan 0.000 0.445 301 K N -0.657 119.725 120.400 -0.030 0.000 2.034 301 K HA -0.190 4.130 4.320 -0.000 0.000 0.214 301 K C 1.995 178.549 176.600 -0.078 0.000 1.051 301 K CA 1.976 58.255 56.287 -0.015 0.000 0.931 301 K CB -0.684 31.808 32.500 -0.015 0.000 0.715 301 K HN 0.372 nan 8.250 nan 0.000 0.446 302 G N 0.017 108.711 108.800 -0.176 0.000 2.408 302 G HA2 -0.042 3.917 3.960 -0.000 0.000 0.217 302 G HA3 -0.042 3.917 3.960 -0.000 0.000 0.217 302 G C 0.126 174.751 174.900 -0.459 0.000 1.150 302 G CA 0.723 45.681 45.100 -0.236 0.000 0.776 302 G HN 0.209 nan 8.290 nan 0.000 0.542 303 V N 1.766 121.315 119.914 -0.609 0.000 2.577 303 V HA 0.406 4.526 4.120 -0.000 0.000 0.303 303 V C -1.108 174.662 176.094 -0.539 0.000 1.042 303 V CA -1.052 60.877 62.300 -0.619 0.000 0.872 303 V CB 1.691 33.203 31.823 -0.517 0.000 0.998 303 V HN 0.334 nan 8.190 nan 0.000 0.423 304 H N 2.745 121.838 119.070 0.038 0.000 2.573 304 H HA 0.470 5.026 4.556 -0.000 0.000 0.351 304 H C 0.351 175.726 175.328 0.078 0.000 1.163 304 H CA -0.717 55.374 56.048 0.072 0.000 1.205 304 H CB 2.012 31.796 29.762 0.037 0.000 1.605 304 H HN 0.577 nan 8.280 nan 0.000 0.525 305 Q N 1.915 121.826 119.800 0.185 0.000 1.328 305 Q HA -0.041 4.299 4.340 -0.000 0.000 0.642 305 Q C -1.677 174.412 176.000 0.148 0.000 0.962 305 Q CA 0.876 56.767 55.803 0.146 0.000 0.880 305 Q CB -1.511 27.276 28.738 0.082 0.000 0.929 305 Q HN 0.482 nan 8.270 nan 0.000 0.333 306 P HA 0.105 nan 4.420 nan 0.000 0.260 306 P C -1.174 176.170 177.300 0.073 0.000 1.207 306 P CA 0.533 63.642 63.100 0.014 0.000 0.780 306 P CB -0.336 31.373 31.700 0.016 0.000 0.789 307 F N 0.628 120.531 119.950 -0.078 0.000 2.664 307 F HA 0.815 5.342 4.527 -0.000 0.000 0.317 307 F C -1.176 174.564 175.800 -0.101 0.000 1.108 307 F CA -1.307 56.614 58.000 -0.132 0.000 0.957 307 F CB 1.528 40.395 39.000 -0.221 0.000 1.365 307 F HN 0.012 nan 8.300 nan 0.000 0.475 308 D N 0.584 121.028 120.400 0.074 0.000 2.527 308 D HA 0.707 5.347 4.640 -0.000 0.000 0.233 308 D C -1.449 175.002 176.300 0.252 0.000 1.063 308 D CA -0.374 53.707 54.000 0.134 0.000 0.880 308 D CB 2.633 43.515 40.800 0.138 0.000 1.457 308 D HN 0.739 nan 8.370 nan 0.000 0.475 309 V N -0.452 119.620 119.914 0.263 0.000 2.789 309 V HA 0.878 4.998 4.120 -0.000 0.000 0.311 309 V C -0.427 175.822 176.094 0.257 0.000 1.073 309 V CA -0.778 61.647 62.300 0.208 0.000 0.921 309 V CB 1.508 33.367 31.823 0.060 0.000 1.009 309 V HN 0.461 nan 8.190 nan 0.000 0.426 310 S N 1.674 117.531 115.700 0.261 0.000 2.569 310 S HA 0.837 5.307 4.470 -0.000 0.000 0.280 310 S C -0.074 174.671 174.600 0.242 0.000 1.111 310 S CA 0.040 58.373 58.200 0.223 0.000 0.887 310 S CB 1.823 65.141 63.200 0.196 0.000 1.095 310 S HN 1.975 nan 8.310 nan 0.000 0.476 311 A N 2.731 125.652 122.820 0.168 0.000 2.498 311 A HA 0.518 4.838 4.320 -0.000 0.000 0.239 311 A C -0.651 177.024 177.584 0.151 0.000 1.068 311 A CA 0.100 52.211 52.037 0.123 0.000 0.766 311 A CB -0.350 18.736 19.000 0.145 0.000 1.003 311 A HN 0.839 nan 8.150 nan 0.000 0.497 312 F N 2.836 122.706 119.950 -0.133 0.000 2.482 312 F HA 0.496 5.023 4.527 -0.000 0.000 0.331 312 F C -0.038 175.747 175.800 -0.025 0.000 1.115 312 F CA -0.614 57.353 58.000 -0.056 0.000 0.955 312 F CB 1.394 40.376 39.000 -0.031 0.000 1.136 312 F HN 0.632 nan 8.300 nan 0.000 0.452 313 N N 5.079 123.478 118.700 -0.502 0.000 2.607 313 N HA 0.517 5.257 4.740 -0.000 0.000 0.271 313 N C -1.920 173.359 175.510 -0.385 0.000 1.142 313 N CA -0.201 52.756 53.050 -0.155 0.000 0.810 313 N CB 1.332 39.905 38.487 0.143 0.000 1.306 313 N HN 0.735 nan 8.380 nan 0.000 0.536 314 A N 2.140 124.771 122.820 -0.316 0.000 2.288 314 A HA 0.561 4.881 4.320 -0.000 0.000 0.320 314 A C -0.546 176.815 177.584 -0.373 0.000 1.217 314 A CA -0.519 51.315 52.037 -0.338 0.000 0.840 314 A CB 1.368 20.358 19.000 -0.018 0.000 1.179 314 A HN 0.408 nan 8.150 nan 0.000 0.504 315 S N 1.663 117.039 115.700 -0.539 0.000 2.502 315 S HA 0.766 5.236 4.470 -0.000 0.000 0.304 315 S C -0.971 173.250 174.600 -0.631 0.000 1.097 315 S CA -0.337 57.598 58.200 -0.441 0.000 1.045 315 S CB 0.315 63.395 63.200 -0.199 0.000 1.019 315 S HN 0.532 nan 8.310 nan 0.000 0.481 316 Y N 1.070 121.398 120.300 0.046 0.000 2.914 316 Y HA 0.350 4.900 4.550 -0.000 0.000 0.324 316 Y C 2.014 177.924 175.900 0.016 0.000 1.280 316 Y CA -0.468 57.646 58.100 0.024 0.000 1.133 316 Y CB 0.353 38.816 38.460 0.005 0.000 1.395 316 Y HN 0.665 nan 8.280 nan 0.000 0.645 317 S N -1.144 114.674 115.700 0.198 0.000 2.489 317 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 317 S C 0.557 175.210 174.600 0.090 0.000 0.995 317 S CA 1.756 60.023 58.200 0.112 0.000 0.934 317 S CB 0.027 63.287 63.200 0.100 0.000 0.771 317 S HN 0.804 nan 8.310 nan 0.000 0.522 318 D N -0.854 119.609 120.400 0.105 0.000 2.215 318 D HA 0.252 4.892 4.640 -0.000 0.000 0.436 318 D C -0.168 176.199 176.300 0.113 0.000 1.007 318 D CA 0.621 54.672 54.000 0.084 0.000 0.958 318 D CB 1.161 41.986 40.800 0.041 0.000 1.469 318 D HN 0.313 nan 8.370 nan 0.000 0.496 319 S N -1.753 114.040 115.700 0.154 0.000 2.707 319 S HA 0.562 5.032 4.470 -0.000 0.000 0.268 319 S C -1.477 173.276 174.600 0.256 0.000 1.004 319 S CA -0.002 58.330 58.200 0.221 0.000 0.902 319 S CB 0.679 64.086 63.200 0.344 0.000 1.157 319 S HN 0.444 nan 8.310 nan 0.000 0.468 320 G N 0.699 109.652 108.800 0.255 0.000 2.579 320 G HA2 0.539 4.499 3.960 -0.000 0.000 0.292 320 G HA3 0.539 4.499 3.960 -0.000 0.000 0.292 320 G C -2.288 172.718 174.900 0.176 0.000 1.484 320 G CA -0.700 44.533 45.100 0.221 0.000 0.813 320 G HN 0.775 nan 8.290 nan 0.000 0.515 321 L N 0.956 122.336 121.223 0.260 0.000 2.313 321 L HA 0.687 5.027 4.340 -0.000 0.000 0.283 321 L C -0.872 176.160 176.870 0.271 0.000 1.013 321 L CA -0.793 54.199 54.840 0.253 0.000 0.816 321 L CB 1.765 44.056 42.059 0.388 0.000 1.236 321 L HN 0.532 nan 8.230 nan 0.000 0.419 322 F N 2.146 122.127 119.950 0.052 0.000 2.532 322 F HA 0.866 5.393 4.527 -0.000 0.000 0.321 322 F C 0.295 176.218 175.800 0.206 0.000 1.089 322 F CA 0.158 58.235 58.000 0.129 0.000 0.926 322 F CB 2.057 41.063 39.000 0.010 0.000 1.168 322 F HN 0.521 nan 8.300 nan 0.000 0.459 323 G N 3.571 111.791 108.800 -0.967 0.000 2.528 323 G HA2 0.289 4.249 3.960 -0.000 0.000 0.078 323 G HA3 0.289 4.249 3.960 -0.000 0.000 0.078 323 G C -1.409 173.029 174.900 -0.771 0.000 1.008 323 G CA 0.088 44.391 45.100 -1.330 0.000 1.309 323 G HN 1.054 nan 8.290 nan 0.000 0.564 324 F N -1.524 118.238 119.950 -0.312 0.000 2.686 324 F HA 0.857 5.384 4.527 -0.000 0.000 0.311 324 F C -1.667 174.146 175.800 0.022 0.000 1.128 324 F CA -1.974 55.964 58.000 -0.104 0.000 0.946 324 F CB 1.736 40.668 39.000 -0.112 0.000 1.336 324 F HN 0.552 nan 8.300 nan 0.000 0.457 325 Y N 1.369 121.845 120.300 0.293 0.000 2.346 325 Y HA 0.588 5.138 4.550 -0.000 0.000 0.332 325 Y C -0.658 175.353 175.900 0.186 0.000 0.985 325 Y CA -0.563 57.631 58.100 0.157 0.000 1.112 325 Y CB 1.822 40.356 38.460 0.123 0.000 1.170 325 Y HN 0.940 nan 8.280 nan 0.000 0.447 326 T N 4.553 119.055 114.554 -0.086 0.000 2.823 326 T HA 0.707 5.057 4.350 -0.000 0.000 0.279 326 T C -0.683 173.891 174.700 -0.210 0.000 0.998 326 T CA -0.637 61.435 62.100 -0.048 0.000 0.994 326 T CB 1.228 70.075 68.868 -0.035 0.000 0.960 326 T HN 0.488 nan 8.240 nan 0.000 0.448 327 I N 3.213 123.716 120.570 -0.112 0.000 2.378 327 I HA 0.571 4.741 4.170 -0.000 0.000 0.291 327 I C 0.312 176.387 176.117 -0.071 0.000 0.992 327 I CA -0.492 60.673 61.300 -0.226 0.000 1.154 327 I CB 1.882 39.684 38.000 -0.329 0.000 1.315 327 I HN 0.979 nan 8.210 nan 0.000 0.448 328 S N 4.588 120.243 115.700 -0.074 0.000 2.618 328 S HA 0.469 4.939 4.470 -0.000 0.000 0.277 328 S C -0.932 173.661 174.600 -0.013 0.000 1.138 328 S CA -1.133 57.057 58.200 -0.015 0.000 0.844 328 S CB 1.657 64.832 63.200 -0.042 0.000 1.127 328 S HN 0.507 nan 8.310 nan 0.000 0.474 329 Q N 0.663 120.466 119.800 0.004 0.000 2.326 329 Q HA 0.104 4.444 4.340 -0.000 0.000 0.314 329 Q C 1.637 177.631 176.000 -0.010 0.000 1.091 329 Q CA 0.603 56.406 55.803 0.000 0.000 0.974 329 Q CB 0.255 28.993 28.738 0.000 0.000 1.220 329 Q HN 0.937 nan 8.270 nan 0.000 0.398 330 A N 3.108 125.930 122.820 0.004 0.000 1.883 330 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 330 A C 2.114 179.720 177.584 0.036 0.000 1.186 330 A CA 2.107 54.159 52.037 0.026 0.000 0.624 330 A CB -0.741 18.288 19.000 0.049 0.000 0.822 330 A HN 0.863 nan 8.150 nan 0.000 0.444 331 A N -0.742 122.054 122.820 -0.040 0.000 1.972 331 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 331 A C 2.164 179.649 177.584 -0.165 0.000 1.169 331 A CA 1.848 53.739 52.037 -0.242 0.000 0.635 331 A CB -0.598 18.212 19.000 -0.316 0.000 0.810 331 A HN 0.462 nan 8.150 nan 0.000 0.446 332 S N -0.305 115.337 115.700 -0.096 0.000 2.631 332 S HA 0.348 4.818 4.470 -0.000 0.000 0.217 332 S C 1.817 176.364 174.600 -0.088 0.000 0.958 332 S CA 0.420 58.561 58.200 -0.098 0.000 0.920 332 S CB -0.004 63.142 63.200 -0.090 0.000 0.776 332 S HN 0.729 nan 8.310 nan 0.000 0.517 333 A N 2.194 124.984 122.820 -0.050 0.000 1.841 333 A HA 0.111 4.431 4.320 -0.000 0.000 0.214 333 A C 2.343 179.898 177.584 -0.047 0.000 1.195 333 A CA 1.567 53.576 52.037 -0.048 0.000 0.611 333 A CB -1.534 17.449 19.000 -0.027 0.000 0.835 333 A HN 0.498 nan 8.150 nan 0.000 0.443 334 G N 0.021 108.812 108.800 -0.016 0.000 2.469 334 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.219 334 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.219 334 G C 1.108 175.989 174.900 -0.032 0.000 1.150 334 G CA 1.461 46.556 45.100 -0.007 0.000 0.763 334 G HN 0.483 nan 8.290 nan 0.000 0.561 335 D N 0.113 120.473 120.400 -0.067 0.000 2.097 335 D HA -0.074 4.566 4.640 -0.000 0.000 0.197 335 D C 2.799 179.001 176.300 -0.163 0.000 0.984 335 D CA 0.820 54.756 54.000 -0.106 0.000 0.826 335 D CB -0.635 40.089 40.800 -0.127 0.000 0.973 335 D HN 0.224 nan 8.370 nan 0.000 0.460 336 V N 1.191 120.985 119.914 -0.200 0.000 2.295 336 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 336 V C 2.520 178.497 176.094 -0.195 0.000 1.049 336 V CA 1.245 63.376 62.300 -0.281 0.000 1.024 336 V CB -0.438 31.210 31.823 -0.291 0.000 0.648 336 V HN 0.145 nan 8.190 nan 0.000 0.447 337 I N -0.449 120.076 120.570 -0.074 0.000 2.179 337 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 337 I C 2.531 178.699 176.117 0.085 0.000 1.088 337 I CA 1.704 63.041 61.300 0.061 0.000 1.357 337 I CB -0.458 37.597 38.000 0.091 0.000 1.051 337 I HN 0.213 nan 8.210 nan 0.000 0.409 338 K N 0.766 121.196 120.400 0.049 0.000 2.148 338 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 338 K C 2.258 178.889 176.600 0.050 0.000 1.050 338 K CA 1.296 57.644 56.287 0.100 0.000 0.942 338 K CB -0.225 32.313 32.500 0.064 0.000 0.724 338 K HN 0.329 nan 8.250 nan 0.000 0.446 339 A N 1.794 124.575 122.820 -0.064 0.000 1.845 339 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 339 A C 2.435 179.929 177.584 -0.150 0.000 1.195 339 A CA 1.847 53.809 52.037 -0.124 0.000 0.616 339 A CB -0.840 18.034 19.000 -0.211 0.000 0.832 339 A HN 0.304 nan 8.150 nan 0.000 0.443 340 A N -1.441 121.208 122.820 -0.285 0.000 1.892 340 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 340 A C 2.183 179.576 177.584 -0.320 0.000 1.188 340 A CA 1.998 53.705 52.037 -0.549 0.000 0.631 340 A CB -0.966 17.332 19.000 -1.169 0.000 0.822 340 A HN 0.711 nan 8.150 nan 0.000 0.447 341 Y N 1.300 121.530 120.300 -0.116 0.000 2.128 341 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 341 Y C 2.107 178.113 175.900 0.177 0.000 1.154 341 Y CA 1.811 60.084 58.100 0.287 0.000 1.149 341 Y CB -0.945 37.732 38.460 0.362 0.000 0.976 341 Y HN 0.507 nan 8.280 nan 0.000 0.505 342 N N -0.659 118.088 118.700 0.078 0.000 2.289 342 N HA -0.219 4.521 4.740 -0.000 0.000 0.184 342 N C 1.744 177.237 175.510 -0.028 0.000 1.016 342 N CA 0.808 53.828 53.050 -0.051 0.000 0.872 342 N CB -0.176 38.289 38.487 -0.036 0.000 0.973 342 N HN 0.292 nan 8.380 nan 0.000 0.433 343 Q N 1.424 121.217 119.800 -0.011 0.000 2.079 343 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 343 Q C 1.872 177.896 176.000 0.040 0.000 0.974 343 Q CA 1.338 57.135 55.803 -0.009 0.000 0.840 343 Q CB -0.362 28.347 28.738 -0.049 0.000 0.898 343 Q HN 0.154 nan 8.270 nan 0.000 0.430 344 V N 0.946 120.926 119.914 0.110 0.000 2.255 344 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 344 V C 2.293 178.476 176.094 0.149 0.000 1.051 344 V CA 2.278 64.698 62.300 0.201 0.000 1.018 344 V CB -0.672 31.404 31.823 0.421 0.000 0.641 344 V HN 0.350 nan 8.190 nan 0.000 0.445 345 K N -0.408 120.028 120.400 0.060 0.000 2.089 345 K HA -0.242 4.078 4.320 -0.000 0.000 0.210 345 K C 2.370 178.967 176.600 -0.005 0.000 1.048 345 K CA 2.062 58.331 56.287 -0.029 0.000 0.926 345 K CB -0.520 31.880 32.500 -0.167 0.000 0.714 345 K HN 0.437 nan 8.250 nan 0.000 0.448 346 T N 0.812 115.365 114.554 -0.003 0.000 2.759 346 T HA -0.105 4.245 4.350 -0.000 0.000 0.269 346 T C 1.695 176.401 174.700 0.010 0.000 1.042 346 T CA 1.166 63.266 62.100 -0.001 0.000 1.140 346 T CB -0.104 68.761 68.868 -0.005 0.000 0.864 346 T HN 0.130 nan 8.240 nan 0.000 0.455 347 I N 0.822 121.408 120.570 0.027 0.000 2.286 347 I HA -0.028 4.142 4.170 -0.000 0.000 0.245 347 I C 2.810 178.938 176.117 0.017 0.000 1.104 347 I CA 0.986 62.299 61.300 0.022 0.000 1.397 347 I CB -0.425 37.595 38.000 0.033 0.000 1.072 347 I HN 0.158 nan 8.210 nan 0.000 0.417 348 A N 0.144 122.987 122.820 0.038 0.000 1.940 348 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 348 A C 2.209 179.801 177.584 0.012 0.000 1.176 348 A CA 1.691 53.748 52.037 0.034 0.000 0.631 348 A CB -0.660 18.380 19.000 0.068 0.000 0.814 348 A HN 0.496 nan 8.150 nan 0.000 0.446 349 Q N -1.987 117.816 119.800 0.006 0.000 2.515 349 Q HA 0.232 4.572 4.340 -0.000 0.000 0.212 349 Q C 1.155 177.153 176.000 -0.004 0.000 0.970 349 Q CA 0.548 56.350 55.803 -0.002 0.000 0.941 349 Q CB 0.056 28.790 28.738 -0.007 0.000 0.998 349 Q HN 0.905 nan 8.270 nan 0.000 0.518 350 G N 0.509 109.307 108.800 -0.004 0.000 2.192 350 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.193 350 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.193 350 G C -0.327 174.568 174.900 -0.008 0.000 0.999 350 G CA -0.471 44.624 45.100 -0.008 0.000 0.659 350 G HN 0.306 nan 8.290 nan 0.000 0.503 351 N N 0.953 119.650 118.700 -0.004 0.000 2.739 351 N HA 0.562 5.301 4.740 -0.000 0.000 0.266 351 N C -0.398 175.110 175.510 -0.002 0.000 1.168 351 N CA 0.409 53.457 53.050 -0.003 0.000 1.055 351 N CB 0.516 39.001 38.487 -0.002 0.000 1.393 351 N HN 0.411 nan 8.380 nan 0.000 0.514 352 L N 0.459 121.678 121.223 -0.006 0.000 2.408 352 L HA 0.415 4.755 4.340 -0.000 0.000 0.268 352 L C 0.053 176.918 176.870 -0.008 0.000 0.986 352 L CA -0.689 54.147 54.840 -0.007 0.000 0.820 352 L CB 1.861 43.912 42.059 -0.013 0.000 1.303 352 L HN 0.282 nan 8.230 nan 0.000 0.411 353 S N 1.549 117.245 115.700 -0.006 0.000 2.589 353 S HA 0.042 4.512 4.470 -0.000 0.000 0.265 353 S C 1.076 175.670 174.600 -0.010 0.000 1.342 353 S CA -0.305 57.891 58.200 -0.007 0.000 1.005 353 S CB 0.716 63.913 63.200 -0.004 0.000 0.909 353 S HN 0.715 nan 8.310 nan 0.000 0.555 354 N N 2.345 121.039 118.700 -0.010 0.000 2.025 354 N HA -0.077 4.663 4.740 -0.000 0.000 0.194 354 N C -1.008 174.497 175.510 -0.009 0.000 1.044 354 N CA 1.539 54.582 53.050 -0.011 0.000 0.851 354 N CB -1.022 37.458 38.487 -0.011 0.000 1.036 354 N HN 0.435 nan 8.380 nan 0.000 0.422 355 P HA -0.058 nan 4.420 nan 0.000 0.218 355 P C 0.622 177.920 177.300 -0.003 0.000 1.149 355 P CA 1.185 64.282 63.100 -0.005 0.000 0.817 355 P CB -0.081 31.616 31.700 -0.005 0.000 0.785 356 D N 0.114 120.512 120.400 -0.002 0.000 2.126 356 D HA -0.146 4.494 4.640 -0.000 0.000 0.190 356 D C 2.113 178.416 176.300 0.005 0.000 1.001 356 D CA 1.187 55.188 54.000 0.002 0.000 0.841 356 D CB -1.047 39.754 40.800 0.003 0.000 0.949 356 D HN -0.010 nan 8.370 nan 0.000 0.446 357 V N 0.114 120.027 119.914 -0.002 0.000 2.295 357 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 357 V C 2.511 178.603 176.094 -0.004 0.000 1.049 357 V CA 1.705 64.001 62.300 -0.005 0.000 1.024 357 V CB -0.591 31.221 31.823 -0.019 0.000 0.648 357 V HN 0.132 nan 8.190 nan 0.000 0.447 358 Q N 0.016 119.812 119.800 -0.006 0.000 2.112 358 Q HA -0.208 4.132 4.340 -0.000 0.000 0.206 358 Q C 2.183 178.185 176.000 0.002 0.000 0.987 358 Q CA 2.216 58.016 55.803 -0.005 0.000 0.858 358 Q CB -0.497 28.238 28.738 -0.006 0.000 0.905 358 Q HN 0.665 nan 8.270 nan 0.000 0.420 359 A N -0.148 122.676 122.820 0.007 0.000 1.930 359 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 359 A C 2.220 179.827 177.584 0.037 0.000 1.175 359 A CA 1.472 53.516 52.037 0.013 0.000 0.627 359 A CB -0.992 18.008 19.000 -0.000 0.000 0.815 359 A HN 0.483 nan 8.150 nan 0.000 0.443 360 A N 0.160 123.010 122.820 0.049 0.000 1.883 360 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 360 A C 2.123 179.728 177.584 0.035 0.000 1.186 360 A CA 1.861 53.957 52.037 0.097 0.000 0.624 360 A CB -0.507 18.551 19.000 0.097 0.000 0.822 360 A HN 0.505 nan 8.150 nan 0.000 0.444 361 K N -0.254 120.145 120.400 -0.002 0.000 2.044 361 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 361 K C 1.829 178.416 176.600 -0.022 0.000 1.049 361 K CA 1.965 58.232 56.287 -0.033 0.000 0.927 361 K CB -0.484 31.999 32.500 -0.029 0.000 0.713 361 K HN 0.691 nan 8.250 nan 0.000 0.443 362 N N 0.739 119.444 118.700 0.008 0.000 2.120 362 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 362 N C 1.694 177.239 175.510 0.059 0.000 1.024 362 N CA 1.019 54.085 53.050 0.027 0.000 0.852 362 N CB -0.025 38.480 38.487 0.030 0.000 1.003 362 N HN 0.160 nan 8.380 nan 0.000 0.424 363 K N 0.472 120.933 120.400 0.100 0.000 2.026 363 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 363 K C 1.968 178.643 176.600 0.124 0.000 1.048 363 K CA 0.883 57.310 56.287 0.234 0.000 0.929 363 K CB -0.257 32.487 32.500 0.407 0.000 0.713 363 K HN 0.093 nan 8.250 nan 0.000 0.439 364 L N 2.040 123.150 121.223 -0.189 0.000 2.005 364 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 364 L C 1.905 178.717 176.870 -0.097 0.000 1.072 364 L CA 1.821 56.414 54.840 -0.410 0.000 0.744 364 L CB -0.331 41.403 42.059 -0.543 0.000 0.895 364 L HN 0.021 nan 8.230 nan 0.000 0.433 365 K N -0.397 119.976 120.400 -0.045 0.000 2.009 365 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 365 K C 2.040 178.689 176.600 0.082 0.000 1.049 365 K CA 1.630 57.931 56.287 0.024 0.000 0.929 365 K CB -0.579 31.927 32.500 0.010 0.000 0.714 365 K HN 0.475 nan 8.250 nan 0.000 0.440 366 A N 1.280 124.140 122.820 0.067 0.000 1.933 366 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 366 A C 2.440 180.071 177.584 0.078 0.000 1.175 366 A CA 1.981 54.063 52.037 0.074 0.000 0.628 366 A CB -1.113 17.934 19.000 0.079 0.000 0.814 366 A HN 0.458 nan 8.150 nan 0.000 0.444 367 G N -1.571 107.286 108.800 0.094 0.000 2.421 367 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 367 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 367 G C 1.555 176.517 174.900 0.103 0.000 1.171 367 G CA 1.259 46.417 45.100 0.098 0.000 0.775 367 G HN 0.576 nan 8.290 nan 0.000 0.543 368 Y N 1.126 121.428 120.300 0.003 0.000 2.128 368 Y HA -0.036 4.514 4.550 -0.000 0.000 0.284 368 Y C 2.553 178.469 175.900 0.027 0.000 1.154 368 Y CA 1.372 59.477 58.100 0.008 0.000 1.149 368 Y CB -0.372 38.080 38.460 -0.014 0.000 0.976 368 Y HN 0.103 nan 8.280 nan 0.000 0.505 369 L N -0.570 120.669 121.223 0.027 0.000 2.131 369 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 369 L C 2.443 179.260 176.870 -0.089 0.000 1.092 369 L CA 1.572 56.379 54.840 -0.054 0.000 0.759 369 L CB -0.364 41.722 42.059 0.045 0.000 0.903 369 L HN 0.386 nan 8.230 nan 0.000 0.435 370 M N -1.337 118.234 119.600 -0.048 0.000 2.334 370 M HA -0.106 4.374 4.480 -0.000 0.000 0.266 370 M C 2.514 178.783 176.300 -0.053 0.000 1.082 370 M CA 1.441 56.720 55.300 -0.036 0.000 1.141 370 M CB -0.118 32.475 32.600 -0.011 0.000 1.380 370 M HN 0.319 nan 8.290 nan 0.000 0.440 371 S N 0.451 116.105 115.700 -0.076 0.000 2.447 371 S HA -0.061 4.409 4.470 -0.000 0.000 0.233 371 S C 1.404 175.954 174.600 -0.082 0.000 1.006 371 S CA 1.056 59.215 58.200 -0.068 0.000 0.957 371 S CB -0.872 62.296 63.200 -0.054 0.000 0.773 371 S HN 0.442 nan 8.310 nan 0.000 0.507 372 V N -1.808 118.018 119.914 -0.147 0.000 3.444 372 V HA 0.416 4.536 4.120 -0.000 0.000 0.308 372 V C 1.627 177.719 176.094 -0.005 0.000 1.371 372 V CA 0.188 62.463 62.300 -0.042 0.000 1.141 372 V CB -0.695 31.095 31.823 -0.054 0.000 1.037 372 V HN 0.341 nan 8.190 nan 0.000 0.433 373 E N 2.007 122.187 120.200 -0.033 0.000 2.204 373 E HA -0.067 4.283 4.350 -0.000 0.000 0.195 373 E C 1.061 177.641 176.600 -0.033 0.000 0.990 373 E CA 1.210 57.586 56.400 -0.040 0.000 0.821 373 E CB 0.173 29.857 29.700 -0.028 0.000 0.750 373 E HN 0.899 nan 8.360 nan 0.000 0.477 374 S N -2.110 113.594 115.700 0.006 0.000 2.599 374 S HA 0.331 4.801 4.470 -0.000 0.000 0.294 374 S C 0.765 175.411 174.600 0.077 0.000 1.094 374 S CA -0.679 57.535 58.200 0.022 0.000 0.931 374 S CB 2.002 65.217 63.200 0.025 0.000 1.093 374 S HN -0.050 nan 8.310 nan 0.000 0.488 375 S N 1.140 116.883 115.700 0.072 0.000 2.359 375 S HA -0.216 4.254 4.470 -0.000 0.000 0.222 375 S C 1.675 176.364 174.600 0.148 0.000 1.038 375 S CA 1.716 59.990 58.200 0.124 0.000 1.051 375 S CB -0.782 62.468 63.200 0.083 0.000 0.944 375 S HN 0.901 nan 8.310 nan 0.000 0.433 376 E N 0.879 121.139 120.200 0.099 0.000 2.171 376 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 376 E C 2.008 178.674 176.600 0.110 0.000 0.997 376 E CA 1.289 57.744 56.400 0.091 0.000 0.810 376 E CB -0.356 29.378 29.700 0.058 0.000 0.738 376 E HN 0.545 nan 8.360 nan 0.000 0.467 377 G N 0.137 109.005 108.800 0.114 0.000 2.471 377 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.211 377 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.211 377 G C 1.245 176.222 174.900 0.128 0.000 1.194 377 G CA 0.290 45.449 45.100 0.098 0.000 0.816 377 G HN 0.342 nan 8.290 nan 0.000 0.545 378 F N 1.358 121.305 119.950 -0.006 0.000 2.048 378 F HA -0.220 4.307 4.527 -0.000 0.000 0.296 378 F C 2.363 178.186 175.800 0.038 0.000 1.109 378 F CA 2.052 60.055 58.000 0.005 0.000 1.214 378 F CB -0.517 38.482 39.000 -0.002 0.000 0.963 378 F HN 0.107 nan 8.300 nan 0.000 0.491 379 L N 0.543 121.801 121.223 0.058 0.000 2.012 379 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 379 L C 2.167 179.069 176.870 0.053 0.000 1.073 379 L CA 2.454 57.294 54.840 -0.000 0.000 0.748 379 L CB -0.888 41.273 42.059 0.170 0.000 0.891 379 L HN 0.356 nan 8.230 nan 0.000 0.431 380 D N -1.091 119.403 120.400 0.157 0.000 2.144 380 D HA -0.288 4.352 4.640 -0.000 0.000 0.199 380 D C 2.039 178.334 176.300 -0.009 0.000 0.984 380 D CA 1.419 55.558 54.000 0.231 0.000 0.834 380 D CB 0.045 40.959 40.800 0.191 0.000 0.955 380 D HN 0.530 nan 8.370 nan 0.000 0.465 381 E N -0.362 119.793 120.200 -0.075 0.000 2.076 381 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 381 E C 1.991 178.489 176.600 -0.170 0.000 0.979 381 E CA 0.966 57.319 56.400 -0.078 0.000 0.807 381 E CB -0.369 29.319 29.700 -0.020 0.000 0.761 381 E HN 0.187 nan 8.360 nan 0.000 0.454 382 V N 0.938 120.654 119.914 -0.331 0.000 2.295 382 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 382 V C 2.393 178.245 176.094 -0.404 0.000 1.049 382 V CA 1.980 64.082 62.300 -0.329 0.000 1.024 382 V CB -1.229 30.239 31.823 -0.592 0.000 0.648 382 V HN 0.549 nan 8.190 nan 0.000 0.447 383 G N -0.391 107.916 108.800 -0.822 0.000 2.469 383 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.219 383 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.219 383 G C 1.808 176.149 174.900 -0.932 0.000 1.150 383 G CA 1.384 45.456 45.100 -1.713 0.000 0.763 383 G HN 0.538 nan 8.290 nan 0.000 0.561 384 S N -0.093 115.288 115.700 -0.531 0.000 2.406 384 S HA -0.041 4.429 4.470 -0.000 0.000 0.228 384 S C 2.284 176.821 174.600 -0.104 0.000 1.020 384 S CA 0.924 59.010 58.200 -0.191 0.000 0.965 384 S CB -0.089 63.075 63.200 -0.060 0.000 0.798 384 S HN 0.474 nan 8.310 nan 0.000 0.488 385 Q N 0.706 120.445 119.800 -0.102 0.000 2.096 385 Q HA 0.063 4.403 4.340 -0.000 0.000 0.197 385 Q C 2.600 178.612 176.000 0.020 0.000 0.964 385 Q CA 1.062 56.849 55.803 -0.026 0.000 0.838 385 Q CB -0.354 28.388 28.738 0.007 0.000 0.906 385 Q HN 0.567 nan 8.270 nan 0.000 0.444 386 A N 1.131 123.970 122.820 0.031 0.000 1.927 386 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 386 A C 2.018 179.643 177.584 0.069 0.000 1.185 386 A CA 1.393 53.502 52.037 0.120 0.000 0.639 386 A CB -0.704 18.308 19.000 0.019 0.000 0.820 386 A HN 0.306 nan 8.150 nan 0.000 0.451 387 L N -1.617 119.610 121.223 0.007 0.000 2.162 387 L HA -0.016 4.324 4.340 -0.000 0.000 0.205 387 L C 3.001 179.901 176.870 0.049 0.000 1.086 387 L CA 0.776 55.637 54.840 0.035 0.000 0.778 387 L CB -0.472 41.613 42.059 0.045 0.000 0.928 387 L HN 0.426 nan 8.230 nan 0.000 0.446 388 A N -0.343 122.499 122.820 0.036 0.000 2.015 388 A HA 0.085 4.405 4.320 -0.000 0.000 0.219 388 A C 1.982 179.588 177.584 0.036 0.000 1.163 388 A CA 1.916 53.975 52.037 0.038 0.000 0.646 388 A CB -0.189 18.823 19.000 0.019 0.000 0.806 388 A HN 0.453 nan 8.150 nan 0.000 0.448 389 A N -4.351 118.493 122.820 0.040 0.000 2.233 389 A HA 0.448 4.768 4.320 -0.000 0.000 0.163 389 A C 1.684 179.296 177.584 0.047 0.000 1.845 389 A CA 0.914 52.966 52.037 0.025 0.000 1.390 389 A CB -0.648 18.347 19.000 -0.009 0.000 1.601 389 A HN 1.966 nan 8.150 nan 0.000 0.398 390 G N -0.206 108.659 108.800 0.109 0.000 2.153 390 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.252 390 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.252 390 G C 0.160 175.214 174.900 0.255 0.000 0.994 390 G CA 0.734 45.958 45.100 0.205 0.000 0.698 390 G HN 1.303 nan 8.290 nan 0.000 0.521 391 S N -1.449 114.271 115.700 0.033 0.000 2.599 391 S HA 0.659 5.129 4.470 -0.000 0.000 0.287 391 S C -0.934 173.372 174.600 -0.490 0.000 1.105 391 S CA -0.746 57.207 58.200 -0.412 0.000 0.899 391 S CB 2.216 65.269 63.200 -0.246 0.000 1.100 391 S HN 0.599 nan 8.310 nan 0.000 0.482 392 Y N 1.388 121.097 120.300 -0.985 0.000 2.323 392 Y HA 0.496 5.046 4.550 -0.000 0.000 0.331 392 Y C -0.390 175.353 175.900 -0.262 0.000 1.092 392 Y CA -0.089 57.760 58.100 -0.418 0.000 1.150 392 Y CB 1.015 39.310 38.460 -0.275 0.000 1.200 392 Y HN 0.552 nan 8.280 nan 0.000 0.472 393 T N 8.852 122.872 114.554 -0.890 0.000 2.864 393 T HA 0.324 4.674 4.350 -0.000 0.000 0.310 393 T C -2.729 171.446 174.700 -0.874 0.000 1.040 393 T CA -1.448 60.250 62.100 -0.670 0.000 0.977 393 T CB 1.050 69.694 68.868 -0.373 0.000 0.976 393 T HN 0.426 nan 8.240 nan 0.000 0.459 394 P HA 0.257 nan 4.420 nan 0.000 0.274 394 P C -2.063 175.188 177.300 -0.082 0.000 1.237 394 P CA -1.657 61.260 63.100 -0.305 0.000 0.793 394 P CB 0.312 31.996 31.700 -0.027 0.000 0.977 395 P HA -0.154 nan 4.420 nan 0.000 0.219 395 P C 1.651 178.999 177.300 0.079 0.000 1.150 395 P CA 1.515 64.740 63.100 0.209 0.000 0.814 395 P CB -0.326 31.526 31.700 0.254 0.000 0.787 396 S N -0.849 114.878 115.700 0.045 0.000 2.402 396 S HA -0.216 4.254 4.470 -0.000 0.000 0.233 396 S C 2.086 176.670 174.600 -0.026 0.000 1.030 396 S CA 2.206 60.414 58.200 0.012 0.000 1.003 396 S CB -1.970 61.239 63.200 0.014 0.000 0.813 396 S HN 0.301 nan 8.310 nan 0.000 0.477 397 T N -0.131 114.389 114.554 -0.056 0.000 3.035 397 T HA 0.140 4.490 4.350 -0.000 0.000 0.259 397 T C 1.722 176.346 174.700 -0.128 0.000 1.078 397 T CA 0.800 62.847 62.100 -0.088 0.000 1.132 397 T CB -0.554 68.257 68.868 -0.096 0.000 0.900 397 T HN 0.225 nan 8.240 nan 0.000 0.480 398 V N 2.379 122.192 119.914 -0.168 0.000 2.252 398 V HA -0.152 3.968 4.120 -0.000 0.000 0.249 398 V C 2.775 178.747 176.094 -0.204 0.000 1.056 398 V CA 2.141 64.278 62.300 -0.271 0.000 1.022 398 V CB -0.851 30.676 31.823 -0.494 0.000 0.641 398 V HN 0.514 nan 8.190 nan 0.000 0.445 399 L N -0.323 120.830 121.223 -0.117 0.000 2.131 399 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 399 L C 2.625 179.453 176.870 -0.069 0.000 1.092 399 L CA 1.984 56.782 54.840 -0.071 0.000 0.759 399 L CB -0.768 41.282 42.059 -0.015 0.000 0.903 399 L HN 0.436 nan 8.230 nan 0.000 0.435 400 Q N 0.317 120.075 119.800 -0.069 0.000 2.084 400 Q HA -0.258 4.082 4.340 -0.000 0.000 0.202 400 Q C 2.236 178.192 176.000 -0.073 0.000 0.978 400 Q CA 1.718 57.484 55.803 -0.062 0.000 0.844 400 Q CB 0.041 28.744 28.738 -0.058 0.000 0.898 400 Q HN 0.554 nan 8.270 nan 0.000 0.426 401 Q N 0.015 119.757 119.800 -0.097 0.000 2.049 401 Q HA -0.086 4.254 4.340 -0.000 0.000 0.198 401 Q C 2.169 178.110 176.000 -0.098 0.000 0.971 401 Q CA 1.388 57.132 55.803 -0.100 0.000 0.833 401 Q CB -0.032 28.631 28.738 -0.126 0.000 0.896 401 Q HN 0.429 nan 8.270 nan 0.000 0.434 402 I N 1.333 121.834 120.570 -0.116 0.000 2.145 402 I HA -0.357 3.813 4.170 -0.000 0.000 0.244 402 I C 1.716 177.786 176.117 -0.078 0.000 1.075 402 I CA 1.334 62.571 61.300 -0.105 0.000 1.332 402 I CB -0.293 37.636 38.000 -0.117 0.000 1.033 402 I HN 0.190 nan 8.210 nan 0.000 0.410 403 D N 0.610 120.970 120.400 -0.066 0.000 2.178 403 D HA -0.093 4.547 4.640 -0.000 0.000 0.202 403 D C 2.153 178.424 176.300 -0.048 0.000 0.974 403 D CA 1.379 55.349 54.000 -0.051 0.000 0.841 403 D CB -0.075 40.700 40.800 -0.042 0.000 0.953 403 D HN 0.385 nan 8.370 nan 0.000 0.478 404 A N 0.340 123.128 122.820 -0.053 0.000 2.168 404 A HA -0.002 4.318 4.320 -0.000 0.000 0.215 404 A C 1.080 178.634 177.584 -0.050 0.000 1.152 404 A CA 0.106 52.115 52.037 -0.048 0.000 0.716 404 A CB -0.060 18.911 19.000 -0.049 0.000 0.794 404 A HN 0.043 nan 8.150 nan 0.000 0.465 405 V N 1.528 121.407 119.914 -0.058 0.000 2.425 405 V HA 0.295 4.415 4.120 -0.000 0.000 0.276 405 V C 0.992 177.052 176.094 -0.056 0.000 1.017 405 V CA -0.201 62.062 62.300 -0.062 0.000 1.062 405 V CB -0.508 31.271 31.823 -0.073 0.000 0.997 405 V HN 0.506 nan 8.190 nan 0.000 0.476 406 A N 4.022 126.810 122.820 -0.053 0.000 2.445 406 A HA 0.229 4.549 4.320 -0.000 0.000 0.242 406 A C 1.238 178.789 177.584 -0.056 0.000 1.075 406 A CA -0.359 51.649 52.037 -0.048 0.000 0.777 406 A CB 0.036 19.011 19.000 -0.042 0.000 1.013 406 A HN 0.876 nan 8.150 nan 0.000 0.493 407 D N 1.830 122.202 120.400 -0.047 0.000 2.242 407 D HA -0.279 4.361 4.640 -0.000 0.000 0.190 407 D C 2.075 178.341 176.300 -0.056 0.000 1.012 407 D CA 2.644 56.615 54.000 -0.048 0.000 0.875 407 D CB -0.379 40.400 40.800 -0.035 0.000 0.922 407 D HN 0.701 nan 8.370 nan 0.000 0.448 408 A N 0.711 123.501 122.820 -0.050 0.000 1.972 408 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 408 A C 1.757 179.298 177.584 -0.072 0.000 1.169 408 A CA 1.735 53.741 52.037 -0.052 0.000 0.635 408 A CB -0.345 18.631 19.000 -0.039 0.000 0.810 408 A HN 0.115 nan 8.150 nan 0.000 0.446 409 D N 0.015 120.366 120.400 -0.081 0.000 2.117 409 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 409 D C 2.097 178.292 176.300 -0.176 0.000 0.987 409 D CA 1.623 55.557 54.000 -0.111 0.000 0.829 409 D CB -0.410 40.331 40.800 -0.099 0.000 0.961 409 D HN 0.284 nan 8.370 nan 0.000 0.460 410 V N 2.222 122.038 119.914 -0.163 0.000 2.295 410 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 410 V C 2.640 178.618 176.094 -0.194 0.000 1.049 410 V CA 1.013 63.191 62.300 -0.204 0.000 1.024 410 V CB -0.397 31.347 31.823 -0.132 0.000 0.648 410 V HN 0.168 nan 8.190 nan 0.000 0.447 411 I N 0.666 121.165 120.570 -0.118 0.000 2.118 411 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 411 I C 2.385 178.445 176.117 -0.095 0.000 1.070 411 I CA 2.046 63.297 61.300 -0.082 0.000 1.327 411 I CB -1.315 36.656 38.000 -0.050 0.000 1.034 411 I HN 0.456 nan 8.210 nan 0.000 0.405 412 N N 0.869 119.504 118.700 -0.109 0.000 2.223 412 N HA -0.119 4.621 4.740 -0.000 0.000 0.185 412 N C 1.926 177.349 175.510 -0.145 0.000 1.016 412 N CA 1.451 54.445 53.050 -0.092 0.000 0.863 412 N CB 0.041 38.485 38.487 -0.073 0.000 0.983 412 N HN 0.390 nan 8.380 nan 0.000 0.429 413 A N 1.355 123.969 122.820 -0.344 0.000 1.902 413 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 413 A C 2.415 179.746 177.584 -0.422 0.000 1.181 413 A CA 1.688 53.272 52.037 -0.754 0.000 0.623 413 A CB -0.665 17.455 19.000 -1.466 0.000 0.818 413 A HN 0.322 nan 8.150 nan 0.000 0.443 414 A N -0.273 122.411 122.820 -0.227 0.000 1.877 414 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 414 A C 2.113 179.805 177.584 0.181 0.000 1.186 414 A CA 1.918 53.988 52.037 0.056 0.000 0.620 414 A CB -0.501 18.525 19.000 0.044 0.000 0.822 414 A HN 0.519 nan 8.150 nan 0.000 0.443 415 K N -0.466 119.979 120.400 0.074 0.000 2.074 415 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 415 K C 2.241 178.917 176.600 0.126 0.000 1.048 415 K CA 1.923 58.260 56.287 0.083 0.000 0.926 415 K CB -0.162 32.358 32.500 0.032 0.000 0.713 415 K HN 0.513 nan 8.250 nan 0.000 0.444 416 K N 0.143 120.635 120.400 0.152 0.000 2.026 416 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 416 K C 2.040 178.818 176.600 0.297 0.000 1.048 416 K CA 1.499 57.920 56.287 0.223 0.000 0.929 416 K CB -0.224 32.465 32.500 0.315 0.000 0.713 416 K HN 0.053 nan 8.250 nan 0.000 0.439 417 F N 1.186 121.322 119.950 0.309 0.000 2.069 417 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 417 F C 1.816 177.794 175.800 0.297 0.000 1.113 417 F CA 1.438 59.663 58.000 0.376 0.000 1.214 417 F CB -0.512 38.836 39.000 0.580 0.000 0.978 417 F HN -0.196 nan 8.300 nan 0.000 0.474 418 V N 0.283 120.303 119.914 0.176 0.000 2.407 418 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 418 V C 2.389 178.485 176.094 0.002 0.000 1.055 418 V CA 2.080 64.421 62.300 0.069 0.000 1.049 418 V CB -0.955 30.948 31.823 0.135 0.000 0.662 418 V HN 0.601 nan 8.190 nan 0.000 0.455 419 S N -0.428 115.285 115.700 0.021 0.000 2.575 419 S HA 0.217 4.687 4.470 -0.000 0.000 0.215 419 S C 1.032 175.628 174.600 -0.006 0.000 0.966 419 S CA 0.274 58.483 58.200 0.015 0.000 0.911 419 S CB 0.088 63.307 63.200 0.032 0.000 0.780 419 S HN 0.510 nan 8.310 nan 0.000 0.514 420 G N 1.430 110.205 108.800 -0.042 0.000 2.395 420 G HA2 0.474 4.434 3.960 -0.000 0.000 0.283 420 G HA3 0.474 4.434 3.960 -0.000 0.000 0.283 420 G C -0.457 174.417 174.900 -0.044 0.000 1.178 420 G CA -1.109 43.968 45.100 -0.038 0.000 0.837 420 G HN 0.455 nan 8.290 nan 0.000 0.518 421 R N 1.472 121.985 120.500 0.021 0.000 2.502 421 R HA 0.134 4.474 4.340 -0.000 0.000 0.292 421 R C 0.267 176.612 176.300 0.076 0.000 0.998 421 R CA 0.355 56.481 56.100 0.044 0.000 1.056 421 R CB 0.249 30.601 30.300 0.087 0.000 0.939 421 R HN 0.424 nan 8.270 nan 0.000 0.411 422 K N 1.485 121.865 120.400 -0.034 0.000 2.109 422 K HA 0.360 4.680 4.320 -0.000 0.000 0.243 422 K C -0.901 175.650 176.600 -0.082 0.000 1.006 422 K CA -0.427 55.816 56.287 -0.074 0.000 0.917 422 K CB 1.769 34.153 32.500 -0.194 0.000 1.081 422 K HN 0.483 nan 8.250 nan 0.000 0.468 423 S N 1.064 116.712 115.700 -0.087 0.000 2.547 423 S HA 0.535 5.005 4.470 -0.000 0.000 0.281 423 S C -1.534 172.967 174.600 -0.165 0.000 1.118 423 S CA -0.730 57.383 58.200 -0.145 0.000 0.947 423 S CB 1.068 64.192 63.200 -0.126 0.000 1.053 423 S HN 0.553 nan 8.310 nan 0.000 0.482 424 M N 3.223 122.721 119.600 -0.170 0.000 2.324 424 M HA 0.748 5.228 4.480 -0.000 0.000 0.288 424 M C -1.726 174.481 176.300 -0.154 0.000 1.097 424 M CA -0.410 54.782 55.300 -0.181 0.000 0.928 424 M CB 1.638 34.132 32.600 -0.176 0.000 1.648 424 M HN 0.741 nan 8.290 nan 0.000 0.460 425 A N 3.213 125.936 122.820 -0.162 0.000 2.386 425 A HA 1.021 5.341 4.320 -0.000 0.000 0.311 425 A C -1.542 175.955 177.584 -0.145 0.000 1.068 425 A CA -0.450 51.514 52.037 -0.123 0.000 0.743 425 A CB 1.694 20.650 19.000 -0.073 0.000 1.258 425 A HN 1.061 nan 8.150 nan 0.000 0.429 426 A N 1.061 123.805 122.820 -0.127 0.000 2.488 426 A HA 0.857 5.177 4.320 -0.000 0.000 0.298 426 A C -0.370 177.153 177.584 -0.103 0.000 1.044 426 A CA 0.163 52.120 52.037 -0.134 0.000 0.693 426 A CB 1.283 20.182 19.000 -0.169 0.000 1.272 426 A HN 2.234 nan 8.150 nan 0.000 0.402 427 S N 0.604 116.255 115.700 -0.082 0.000 2.595 427 S HA 1.004 5.474 4.470 -0.000 0.000 0.281 427 S C -0.011 174.552 174.600 -0.062 0.000 1.117 427 S CA -0.118 58.028 58.200 -0.091 0.000 0.873 427 S CB 1.517 64.636 63.200 -0.135 0.000 1.108 427 S HN 2.799 nan 8.310 nan 0.000 0.477 428 G N 1.207 109.966 108.800 -0.069 0.000 2.343 428 G HA2 0.059 4.019 3.960 -0.000 0.000 0.465 428 G HA3 0.059 4.019 3.960 -0.000 0.000 0.465 428 G C -1.412 173.461 174.900 -0.044 0.000 1.282 428 G CA -0.954 44.122 45.100 -0.039 0.000 0.996 428 G HN 0.895 nan 8.290 nan 0.000 0.521 429 N N 0.671 119.356 118.700 -0.024 0.000 2.400 429 N HA 0.194 4.934 4.740 -0.000 0.000 0.267 429 N C 1.328 176.821 175.510 -0.028 0.000 1.208 429 N CA -0.081 52.957 53.050 -0.021 0.000 0.951 429 N CB 0.204 38.693 38.487 0.004 0.000 1.227 429 N HN 0.466 nan 8.380 nan 0.000 0.488 430 L N 1.993 123.177 121.223 -0.065 0.000 2.607 430 L HA 0.202 4.542 4.340 -0.000 0.000 0.228 430 L C 1.960 178.751 176.870 -0.132 0.000 1.123 430 L CA -0.062 54.715 54.840 -0.106 0.000 0.890 430 L CB 0.160 42.129 42.059 -0.150 0.000 1.103 430 L HN 0.519 nan 8.230 nan 0.000 0.468 431 G N -1.239 107.485 108.800 -0.127 0.000 2.625 431 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.214 431 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.214 431 G C 0.860 175.489 174.900 -0.451 0.000 1.132 431 G CA 0.415 45.372 45.100 -0.238 0.000 0.782 431 G HN 0.491 nan 8.290 nan 0.000 0.538 432 H N -1.453 117.586 119.070 -0.052 0.000 3.058 432 H HA 0.207 4.763 4.556 -0.000 0.000 0.266 432 H C 0.310 175.598 175.328 -0.067 0.000 1.135 432 H CA -0.146 55.875 56.048 -0.045 0.000 1.174 432 H CB 0.841 30.582 29.762 -0.035 0.000 1.581 432 H HN 0.072 nan 8.280 nan 0.000 0.553 433 T N 4.928 119.458 114.554 -0.039 0.000 2.779 433 T HA 0.103 4.453 4.350 -0.000 0.000 0.296 433 T C -2.063 172.537 174.700 -0.167 0.000 0.938 433 T CA -1.223 60.815 62.100 -0.103 0.000 1.119 433 T CB 1.244 70.022 68.868 -0.151 0.000 0.891 433 T HN 0.187 nan 8.240 nan 0.000 0.526 434 P HA 0.243 nan 4.420 nan 0.000 0.288 434 P C -0.072 177.145 177.300 -0.138 0.000 1.291 434 P CA -0.339 62.725 63.100 -0.060 0.000 0.766 434 P CB 0.714 32.418 31.700 0.006 0.000 1.242 435 F N -1.874 118.045 119.950 -0.052 0.000 2.856 435 F HA 0.281 4.808 4.527 -0.000 0.000 0.338 435 F C 1.537 177.291 175.800 -0.076 0.000 1.100 435 F CA -0.064 57.899 58.000 -0.062 0.000 1.150 435 F CB 0.060 39.031 39.000 -0.050 0.000 1.101 435 F HN 0.203 nan 8.300 nan 0.000 0.548 436 I N -1.724 118.903 120.570 0.097 0.000 4.806 436 I HA -0.503 3.667 4.170 -0.000 0.000 0.040 436 I C 1.608 177.739 176.117 0.024 0.000 0.633 436 I CA 1.123 62.428 61.300 0.009 0.000 0.565 436 I CB -1.085 36.902 38.000 -0.022 0.000 0.553 436 I HN -0.092 nan 8.210 nan 0.000 0.152 437 D N 1.161 121.581 120.400 0.033 0.000 5.151 437 D HA -0.264 4.376 4.640 -0.000 0.000 0.243 437 D C 1.529 177.854 176.300 0.042 0.000 1.563 437 D CA 2.703 56.715 54.000 0.020 0.000 0.858 437 D CB -0.218 40.576 40.800 -0.009 0.000 0.880 437 D HN 0.751 nan 8.370 nan 0.000 0.721 438 E N -0.900 119.345 120.200 0.076 0.000 2.474 438 E HA 0.176 4.526 4.350 -0.000 0.000 0.195 438 E C 0.616 177.265 176.600 0.082 0.000 1.039 438 E CA -0.289 56.158 56.400 0.078 0.000 0.881 438 E CB 0.680 30.444 29.700 0.106 0.000 0.970 438 E HN 0.306 nan 8.360 nan 0.000 0.486 439 L N 0.000 121.271 121.223 0.080 0.000 2.949 439 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 439 L CA 0.000 54.915 54.840 0.125 0.000 0.813 439 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 439 L HN 0.000 nan 8.230 nan 0.000 0.502