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 1sd2_1_A DATA FIRST_RESID 9 DATA SEQUENCE AVKIGIIGGT GLDDPEILEG RTEKYVDTPF GKPSDALILG KIKNVDCVLL DATA SEQUENCE ARHGRQHTIM PSKVNYQANI WALKEEGCTH VIVTTACGSL REEIQPGDIV DATA SEQUENCE IIDQFIDRTT MRPQSFYDGX XXXXXGVCHI PMAEPFCPKT REVLIETAKK DATA SEQUENCE LGLRCHSKGT MVTIEGPRFS SRAESFMFRT WGADVINMTT VPEVVLAKEA DATA SEQUENCE GICYASIAMA TDYDCWXXXX XAVSVDRVLK TLKENANKAK SLLLTTIPQI DATA SEQUENCE GSTEWSETLH NLKNMAQFSV LLP 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.609 177.584 0.042 0.000 1.274 9 A CA 0.000 52.064 52.037 0.045 0.000 0.836 9 A CB 0.000 19.014 19.000 0.023 0.000 0.831 10 V N -1.434 118.490 119.914 0.017 0.000 2.960 10 V HA 0.963 5.083 4.120 -0.000 0.000 0.315 10 V C -0.502 175.571 176.094 -0.034 0.000 1.087 10 V CA -0.777 61.516 62.300 -0.012 0.000 0.982 10 V CB 1.906 33.666 31.823 -0.104 0.000 1.039 10 V HN 1.226 nan 8.190 nan 0.000 0.437 11 K N 3.014 123.397 120.400 -0.028 0.000 2.601 11 K HA 0.550 4.870 4.320 -0.000 0.000 0.249 11 K C -1.605 174.971 176.600 -0.039 0.000 0.966 11 K CA -0.711 55.554 56.287 -0.037 0.000 0.827 11 K CB 1.617 34.102 32.500 -0.025 0.000 1.178 11 K HN 0.744 nan 8.250 nan 0.000 0.437 12 I N 3.574 124.102 120.570 -0.070 0.000 2.337 12 I HA 0.246 4.415 4.170 -0.000 0.000 0.291 12 I C 0.947 177.039 176.117 -0.041 0.000 1.046 12 I CA -0.260 60.998 61.300 -0.071 0.000 1.324 12 I CB 0.484 38.415 38.000 -0.116 0.000 1.409 12 I HN 0.706 nan 8.210 nan 0.000 0.494 13 G N 7.205 115.992 108.800 -0.022 0.000 2.395 13 G HA2 0.646 4.606 3.960 -0.000 0.000 0.283 13 G HA3 0.646 4.606 3.960 -0.000 0.000 0.283 13 G C -0.428 174.460 174.900 -0.021 0.000 1.178 13 G CA -0.416 44.676 45.100 -0.013 0.000 0.837 13 G HN 0.552 nan 8.290 nan 0.000 0.518 14 I N 2.218 122.777 120.570 -0.019 0.000 2.468 14 I HA 0.279 4.449 4.170 -0.000 0.000 0.285 14 I C -0.492 175.619 176.117 -0.009 0.000 1.039 14 I CA -0.500 60.786 61.300 -0.023 0.000 1.074 14 I CB 2.124 40.108 38.000 -0.026 0.000 1.228 14 I HN 0.231 nan 8.210 nan 0.000 0.436 15 I N 5.594 126.162 120.570 -0.003 0.000 2.306 15 I HA 0.315 4.485 4.170 -0.000 0.000 0.288 15 I C 0.872 176.998 176.117 0.016 0.000 1.036 15 I CA -0.345 60.963 61.300 0.012 0.000 1.221 15 I CB 1.307 39.333 38.000 0.043 0.000 1.385 15 I HN 0.626 nan 8.210 nan 0.000 0.472 16 G N 4.568 113.378 108.800 0.017 0.000 2.364 16 G HA2 0.464 4.424 3.960 -0.000 0.000 0.267 16 G HA3 0.464 4.424 3.960 -0.000 0.000 0.267 16 G C 0.346 175.290 174.900 0.073 0.000 1.233 16 G CA -0.223 44.900 45.100 0.039 0.000 0.885 16 G HN 0.713 nan 8.290 nan 0.000 0.490 17 G N 0.730 109.591 108.800 0.101 0.000 2.510 17 G HA2 0.462 4.421 3.960 -0.000 0.000 0.280 17 G HA3 0.462 4.421 3.960 -0.000 0.000 0.280 17 G C 0.289 175.329 174.900 0.234 0.000 1.386 17 G CA -0.422 44.785 45.100 0.179 0.000 1.047 17 G HN 0.633 nan 8.290 nan 0.000 0.527 18 T N 0.296 115.027 114.554 0.294 0.000 2.831 18 T HA 0.353 4.703 4.350 -0.000 0.000 0.291 18 T C 1.552 176.268 174.700 0.027 0.000 0.981 18 T CA 1.363 63.556 62.100 0.155 0.000 1.174 18 T CB 0.391 69.305 68.868 0.075 0.000 0.929 18 T HN 1.740 nan 8.240 nan 0.000 0.532 19 G N 3.141 111.919 108.800 -0.037 0.000 2.200 19 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.267 19 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.267 19 G C 0.344 175.248 174.900 0.006 0.000 0.993 19 G CA 0.287 45.368 45.100 -0.033 0.000 0.701 19 G HN 0.729 nan 8.290 nan 0.000 0.524 20 L N 0.580 121.825 121.223 0.036 0.000 3.186 20 L HA 0.332 4.672 4.340 -0.000 0.000 0.317 20 L C 0.114 177.009 176.870 0.041 0.000 1.296 20 L CA 0.202 55.063 54.840 0.035 0.000 0.870 20 L CB 0.694 42.778 42.059 0.041 0.000 1.302 20 L HN 0.263 nan 8.230 nan 0.000 0.590 21 D N -1.909 118.516 120.400 0.042 0.000 2.740 21 D HA 0.026 4.665 4.640 -0.000 0.000 0.301 21 D C 0.107 176.422 176.300 0.024 0.000 1.408 21 D CA -0.346 53.678 54.000 0.040 0.000 0.808 21 D CB 0.318 41.159 40.800 0.068 0.000 1.128 21 D HN 0.093 nan 8.370 nan 0.000 0.465 22 D N 2.640 123.049 120.400 0.015 0.000 2.382 22 D HA 0.015 4.654 4.640 -0.000 0.000 0.259 22 D C -0.969 175.332 176.300 0.002 0.000 1.224 22 D CA -1.322 52.683 54.000 0.008 0.000 0.894 22 D CB 1.427 42.230 40.800 0.005 0.000 1.127 22 D HN -0.012 nan 8.370 nan 0.000 0.487 23 P HA -0.083 nan 4.420 nan 0.000 0.233 23 P C 0.548 177.844 177.300 -0.008 0.000 1.167 23 P CA 0.419 63.515 63.100 -0.007 0.000 0.770 23 P CB 0.421 32.115 31.700 -0.010 0.000 0.837 24 E N 0.072 120.269 120.200 -0.004 0.000 2.409 24 E HA -0.096 4.254 4.350 -0.000 0.000 0.198 24 E C 1.886 178.482 176.600 -0.006 0.000 1.024 24 E CA 0.286 56.683 56.400 -0.005 0.000 0.861 24 E CB -0.663 29.035 29.700 -0.003 0.000 0.788 24 E HN 0.400 nan 8.360 nan 0.000 0.521 25 I N 0.422 120.988 120.570 -0.007 0.000 2.454 25 I HA -0.151 4.019 4.170 -0.000 0.000 0.254 25 I C 0.480 176.590 176.117 -0.012 0.000 1.156 25 I CA 0.572 61.867 61.300 -0.009 0.000 1.433 25 I CB 0.280 38.274 38.000 -0.009 0.000 1.082 25 I HN -0.061 nan 8.210 nan 0.000 0.432 26 L N 1.382 122.597 121.223 -0.013 0.000 2.322 26 L HA 0.370 4.710 4.340 -0.000 0.000 0.279 26 L C -0.120 176.743 176.870 -0.013 0.000 1.036 26 L CA -0.569 54.262 54.840 -0.015 0.000 0.807 26 L CB 1.473 43.521 42.059 -0.018 0.000 1.226 26 L HN 0.034 nan 8.230 nan 0.000 0.433 27 E N 0.850 121.043 120.200 -0.012 0.000 2.250 27 E HA 0.344 4.694 4.350 -0.000 0.000 0.269 27 E C 0.322 176.916 176.600 -0.010 0.000 1.018 27 E CA -0.402 55.992 56.400 -0.010 0.000 0.873 27 E CB 1.428 31.123 29.700 -0.008 0.000 1.134 27 E HN 0.815 nan 8.360 nan 0.000 0.403 28 G N 2.499 111.294 108.800 -0.008 0.000 2.371 28 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.299 28 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.299 28 G C -0.133 174.761 174.900 -0.011 0.000 1.014 28 G CA 0.378 45.473 45.100 -0.008 0.000 1.097 28 G HN 0.348 nan 8.290 nan 0.000 0.512 29 R N -0.206 120.287 120.500 -0.012 0.000 2.539 29 R HA 0.570 4.910 4.340 -0.000 0.000 0.275 29 R C -0.240 176.050 176.300 -0.016 0.000 1.077 29 R CA 0.058 56.148 56.100 -0.016 0.000 1.097 29 R CB 0.919 31.209 30.300 -0.018 0.000 1.018 29 R HN 0.190 nan 8.270 nan 0.000 0.483 30 T N 1.502 116.043 114.554 -0.022 0.000 3.011 30 T HA 0.094 4.443 4.350 -0.000 0.000 0.303 30 T C -0.736 173.941 174.700 -0.038 0.000 0.997 30 T CA -0.711 61.377 62.100 -0.020 0.000 1.007 30 T CB 1.740 70.600 68.868 -0.013 0.000 1.017 30 T HN 0.532 nan 8.240 nan 0.000 0.443 31 E N 2.450 122.624 120.200 -0.045 0.000 2.390 31 E HA 0.306 4.656 4.350 -0.000 0.000 0.261 31 E C -0.402 176.147 176.600 -0.085 0.000 1.076 31 E CA -0.299 56.044 56.400 -0.095 0.000 0.905 31 E CB 0.600 30.244 29.700 -0.093 0.000 0.984 31 E HN 0.484 nan 8.360 nan 0.000 0.427 32 K N 4.095 124.403 120.400 -0.154 0.000 2.729 32 K HA 0.116 4.435 4.320 -0.000 0.000 0.269 32 K C -1.945 174.594 176.600 -0.101 0.000 1.065 32 K CA -0.454 55.790 56.287 -0.072 0.000 1.000 32 K CB 0.389 32.870 32.500 -0.032 0.000 1.283 32 K HN 0.425 nan 8.250 nan 0.000 0.491 33 Y N 2.459 122.766 120.300 0.012 0.000 2.377 33 Y HA 0.219 4.769 4.550 -0.000 0.000 0.330 33 Y C 0.737 176.647 175.900 0.017 0.000 1.108 33 Y CA -0.007 58.101 58.100 0.013 0.000 1.308 33 Y CB 1.151 39.616 38.460 0.009 0.000 1.216 33 Y HN 0.314 nan 8.280 nan 0.000 0.518 34 V N -0.277 119.739 119.914 0.169 0.000 3.164 34 V HA 0.703 4.823 4.120 -0.000 0.000 0.313 34 V C -1.046 175.113 176.094 0.110 0.000 1.188 34 V CA -0.835 61.536 62.300 0.118 0.000 1.058 34 V CB 2.472 34.351 31.823 0.094 0.000 1.110 34 V HN 0.595 nan 8.190 nan 0.000 0.453 35 D N -0.360 120.092 120.400 0.087 0.000 2.581 35 D HA 0.770 5.410 4.640 -0.000 0.000 0.232 35 D C -0.986 175.350 176.300 0.059 0.000 1.143 35 D CA 0.317 54.352 54.000 0.058 0.000 0.881 35 D CB 2.739 43.553 40.800 0.024 0.000 1.500 35 D HN 1.209 nan 8.370 nan 0.000 0.458 36 T N -1.997 112.558 114.554 0.002 0.000 2.841 36 T HA 0.502 4.852 4.350 -0.000 0.000 0.296 36 T C -2.344 172.184 174.700 -0.288 0.000 1.166 36 T CA -1.375 60.663 62.100 -0.103 0.000 1.007 36 T CB 1.726 70.574 68.868 -0.033 0.000 1.253 36 T HN -0.021 nan 8.240 nan 0.000 0.511 37 P HA 0.154 nan 4.420 nan 0.000 0.228 37 P C 0.220 177.018 177.300 -0.835 0.000 1.151 37 P CA 0.765 63.396 63.100 -0.783 0.000 0.770 37 P CB -0.171 30.817 31.700 -1.187 0.000 0.786 38 F N -1.563 118.179 119.950 -0.346 0.000 2.639 38 F HA 0.474 5.001 4.527 -0.000 0.000 0.302 38 F C 1.506 177.244 175.800 -0.104 0.000 1.097 38 F CA 0.244 58.137 58.000 -0.178 0.000 1.294 38 F CB 0.035 38.973 39.000 -0.103 0.000 1.027 38 F HN -0.095 nan 8.300 nan 0.000 0.550 39 G N 0.654 109.454 108.800 0.000 0.000 2.483 39 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.521 39 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.521 39 G C -0.905 174.016 174.900 0.035 0.000 1.278 39 G CA -1.289 43.818 45.100 0.011 0.000 0.965 39 G HN 0.078 nan 8.290 nan 0.000 0.504 40 K N 1.066 121.486 120.400 0.034 0.000 2.144 40 K HA 0.498 4.818 4.320 -0.000 0.000 0.270 40 K C -2.207 174.426 176.600 0.055 0.000 1.005 40 K CA -1.297 55.022 56.287 0.053 0.000 0.932 40 K CB 1.109 33.640 32.500 0.053 0.000 1.021 40 K HN 0.259 nan 8.250 nan 0.000 0.462 41 P HA 0.036 nan 4.420 nan 0.000 0.272 41 P C 0.294 177.604 177.300 0.015 0.000 1.254 41 P CA -0.115 63.011 63.100 0.042 0.000 0.795 41 P CB 0.551 32.284 31.700 0.054 0.000 1.022 42 S N -1.169 114.512 115.700 -0.032 0.000 2.387 42 S HA -0.119 4.351 4.470 -0.000 0.000 0.230 42 S C 0.699 175.301 174.600 0.004 0.000 1.035 42 S CA 1.559 59.730 58.200 -0.047 0.000 1.014 42 S CB -0.432 62.703 63.200 -0.107 0.000 0.836 42 S HN 0.616 nan 8.310 nan 0.000 0.466 43 D N -2.196 118.211 120.400 0.012 0.000 2.779 43 D HA 0.513 5.152 4.640 -0.000 0.000 0.331 43 D C -1.248 175.017 176.300 -0.057 0.000 1.331 43 D CA -0.320 53.698 54.000 0.030 0.000 0.866 43 D CB 1.215 42.015 40.800 0.000 0.000 1.409 43 D HN 0.121 nan 8.370 nan 0.000 0.486 44 A N 0.643 123.289 122.820 -0.290 0.000 2.445 44 A HA 0.445 4.765 4.320 -0.000 0.000 0.242 44 A C 0.229 177.639 177.584 -0.290 0.000 1.075 44 A CA 0.009 51.683 52.037 -0.605 0.000 0.777 44 A CB -0.002 18.150 19.000 -1.413 0.000 1.013 44 A HN 0.415 nan 8.150 nan 0.000 0.493 45 L N 2.286 123.384 121.223 -0.208 0.000 2.349 45 L HA 0.248 4.587 4.340 -0.000 0.000 0.275 45 L C -0.350 176.447 176.870 -0.122 0.000 1.115 45 L CA -0.388 54.384 54.840 -0.113 0.000 0.820 45 L CB 0.573 42.596 42.059 -0.060 0.000 1.135 45 L HN 0.477 nan 8.230 nan 0.000 0.445 46 I N 4.687 125.206 120.570 -0.085 0.000 2.359 46 I HA 0.248 4.418 4.170 -0.000 0.000 0.284 46 I C -0.162 175.926 176.117 -0.048 0.000 1.018 46 I CA -0.580 60.677 61.300 -0.071 0.000 1.173 46 I CB 1.118 39.082 38.000 -0.059 0.000 1.326 46 I HN 0.344 nan 8.210 nan 0.000 0.462 47 L N 5.823 127.021 121.223 -0.042 0.000 2.349 47 L HA 0.808 5.148 4.340 -0.000 0.000 0.275 47 L C 0.840 177.694 176.870 -0.026 0.000 1.115 47 L CA 0.454 55.276 54.840 -0.031 0.000 0.820 47 L CB 1.167 43.211 42.059 -0.025 0.000 1.135 47 L HN 0.793 nan 8.230 nan 0.000 0.445 48 G N 2.115 110.901 108.800 -0.023 0.000 2.427 48 G HA2 0.557 4.517 3.960 -0.000 0.000 0.306 48 G HA3 0.557 4.517 3.960 -0.000 0.000 0.306 48 G C -1.604 173.284 174.900 -0.020 0.000 1.280 48 G CA -0.727 44.361 45.100 -0.020 0.000 0.837 48 G HN 0.364 nan 8.290 nan 0.000 0.482 49 K N -0.822 119.567 120.400 -0.018 0.000 2.512 49 K HA 0.654 4.974 4.320 -0.000 0.000 0.263 49 K C -1.399 175.189 176.600 -0.018 0.000 0.966 49 K CA -0.756 55.519 56.287 -0.019 0.000 0.851 49 K CB 3.025 35.516 32.500 -0.016 0.000 1.395 49 K HN 0.325 nan 8.250 nan 0.000 0.440 50 I N 3.264 123.822 120.570 -0.021 0.000 2.448 50 I HA 0.202 4.372 4.170 -0.000 0.000 0.281 50 I C -0.021 176.086 176.117 -0.017 0.000 1.027 50 I CA -0.544 60.745 61.300 -0.019 0.000 1.111 50 I CB 1.168 39.153 38.000 -0.024 0.000 1.236 50 I HN 0.621 nan 8.210 nan 0.000 0.452 51 K N 3.686 124.079 120.400 -0.012 0.000 1.957 51 K HA -0.260 4.060 4.320 -0.000 0.000 0.155 51 K C 0.293 176.888 176.600 -0.009 0.000 1.342 51 K CA 1.366 57.648 56.287 -0.009 0.000 0.382 51 K CB -0.771 31.724 32.500 -0.007 0.000 0.664 51 K HN 0.627 nan 8.250 nan 0.000 0.799 52 N N 1.072 119.768 118.700 -0.008 0.000 2.251 52 N HA 0.122 4.861 4.740 -0.000 0.000 0.217 52 N C -0.502 175.001 175.510 -0.011 0.000 1.124 52 N CA 0.147 53.193 53.050 -0.007 0.000 0.843 52 N CB 0.508 38.994 38.487 -0.002 0.000 1.024 52 N HN 0.103 nan 8.380 nan 0.000 0.501 53 V N 1.707 121.610 119.914 -0.019 0.000 2.383 53 V HA 0.149 4.268 4.120 -0.000 0.000 0.275 53 V C 0.114 176.189 176.094 -0.032 0.000 1.036 53 V CA -0.951 61.331 62.300 -0.029 0.000 0.889 53 V CB 1.566 33.363 31.823 -0.044 0.000 0.985 53 V HN 0.036 nan 8.190 nan 0.000 0.459 54 D N 3.380 123.761 120.400 -0.031 0.000 2.425 54 D HA 0.294 4.934 4.640 -0.000 0.000 0.247 54 D C -0.251 176.027 176.300 -0.037 0.000 1.147 54 D CA 0.202 54.185 54.000 -0.029 0.000 0.879 54 D CB 1.234 42.020 40.800 -0.024 0.000 1.179 54 D HN 0.535 nan 8.370 nan 0.000 0.456 55 C N 1.331 120.611 119.300 -0.033 0.000 2.971 55 C HA 0.641 5.101 4.460 -0.000 0.000 0.310 55 C C -0.277 174.695 174.990 -0.030 0.000 1.285 55 C CA -0.697 58.299 59.018 -0.036 0.000 1.593 55 C CB 2.141 29.859 27.740 -0.037 0.000 2.076 55 C HN 0.355 nan 8.230 nan 0.000 0.472 56 V N 2.536 122.432 119.914 -0.029 0.000 2.488 56 V HA 0.432 4.552 4.120 -0.000 0.000 0.293 56 V C -0.731 175.348 176.094 -0.025 0.000 1.027 56 V CA -0.238 62.046 62.300 -0.026 0.000 0.862 56 V CB 1.325 33.135 31.823 -0.022 0.000 1.008 56 V HN 0.672 nan 8.190 nan 0.000 0.428 57 L N 5.884 127.089 121.223 -0.029 0.000 2.325 57 L HA 0.832 5.172 4.340 -0.000 0.000 0.279 57 L C -0.950 175.901 176.870 -0.030 0.000 1.054 57 L CA -0.263 54.561 54.840 -0.026 0.000 0.804 57 L CB 1.523 43.567 42.059 -0.025 0.000 1.200 57 L HN 0.633 nan 8.230 nan 0.000 0.436 58 L N 5.008 126.218 121.223 -0.022 0.000 2.482 58 L HA 0.748 5.088 4.340 -0.000 0.000 0.269 58 L C -0.772 176.086 176.870 -0.020 0.000 0.967 58 L CA -0.351 54.473 54.840 -0.026 0.000 0.851 58 L CB 1.566 43.615 42.059 -0.018 0.000 1.242 58 L HN 0.746 nan 8.230 nan 0.000 0.404 59 A N 4.807 127.616 122.820 -0.018 0.000 2.396 59 A HA 0.339 4.659 4.320 -0.000 0.000 0.279 59 A C 1.255 178.813 177.584 -0.043 0.000 1.165 59 A CA 0.015 52.053 52.037 0.001 0.000 0.824 59 A CB 0.021 19.040 19.000 0.031 0.000 1.100 59 A HN 0.974 nan 8.150 nan 0.000 0.516 60 R N 1.510 121.959 120.500 -0.085 0.000 2.103 60 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 60 R C 0.598 176.649 176.300 -0.416 0.000 1.142 60 R CA 1.951 57.889 56.100 -0.270 0.000 0.960 60 R CB -0.149 29.940 30.300 -0.351 0.000 0.858 60 R HN 0.913 nan 8.270 nan 0.000 0.439 61 H N -1.000 118.030 119.070 -0.067 0.000 2.529 61 H HA 0.242 4.798 4.556 -0.000 0.000 0.277 61 H C 0.423 175.681 175.328 -0.115 0.000 1.004 61 H CA 0.690 56.632 56.048 -0.176 0.000 1.167 61 H CB 0.595 30.088 29.762 -0.448 0.000 1.445 61 H HN 0.490 nan 8.280 nan 0.000 0.554 62 G N 1.271 110.086 108.800 0.025 0.000 2.777 62 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.686 62 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.686 62 G C 0.491 175.441 174.900 0.084 0.000 1.177 62 G CA -0.508 44.616 45.100 0.040 0.000 0.775 62 G HN 0.363 nan 8.290 nan 0.000 0.613 63 R N 0.316 120.856 120.500 0.067 0.000 2.261 63 R HA -0.112 4.228 4.340 -0.000 0.000 0.236 63 R C 2.159 178.513 176.300 0.090 0.000 1.141 63 R CA 1.739 57.883 56.100 0.072 0.000 1.001 63 R CB -0.012 30.317 30.300 0.049 0.000 0.866 63 R HN 0.546 nan 8.270 nan 0.000 0.468 64 Q N -0.673 119.183 119.800 0.094 0.000 2.319 64 Q HA -0.024 4.316 4.340 -0.000 0.000 0.209 64 Q C -0.453 175.640 176.000 0.155 0.000 0.884 64 Q CA 0.079 55.941 55.803 0.097 0.000 0.938 64 Q CB 0.193 28.972 28.738 0.068 0.000 1.098 64 Q HN 0.387 nan 8.270 nan 0.000 0.517 65 H N 0.808 119.911 119.070 0.054 0.000 2.604 65 H HA -0.184 4.371 4.556 -0.000 0.000 0.324 65 H C 0.266 175.612 175.328 0.031 0.000 1.068 65 H CA 1.161 57.246 56.048 0.062 0.000 1.091 65 H CB -1.011 28.765 29.762 0.024 0.000 1.611 65 H HN 0.300 nan 8.280 nan 0.000 0.387 66 T N -0.983 113.538 114.554 -0.056 0.000 2.975 66 T HA 0.276 4.626 4.350 -0.000 0.000 0.261 66 T C 0.817 175.473 174.700 -0.073 0.000 0.984 66 T CA 0.170 62.244 62.100 -0.042 0.000 0.911 66 T CB 0.513 69.383 68.868 0.003 0.000 1.127 66 T HN 0.352 nan 8.240 nan 0.000 0.514 67 I N 4.219 124.736 120.570 -0.088 0.000 2.325 67 I HA 0.366 4.535 4.170 -0.000 0.000 0.291 67 I C 0.646 176.759 176.117 -0.007 0.000 1.019 67 I CA -0.995 60.278 61.300 -0.044 0.000 1.302 67 I CB 1.178 39.150 38.000 -0.048 0.000 1.401 67 I HN 0.308 nan 8.210 nan 0.000 0.485 68 M N 6.426 126.017 119.600 -0.015 0.000 2.242 68 M HA 0.378 4.858 4.480 -0.000 0.000 0.344 68 M C -2.058 174.288 176.300 0.076 0.000 1.140 68 M CA -1.187 54.113 55.300 0.000 0.000 1.160 68 M CB 0.200 32.788 32.600 -0.019 0.000 1.491 68 M HN 0.140 nan 8.290 nan 0.000 0.459 69 P HA -0.203 nan 4.420 nan 0.000 0.219 69 P C 1.197 178.608 177.300 0.185 0.000 1.158 69 P CA 2.019 65.242 63.100 0.205 0.000 0.895 69 P CB -0.007 31.790 31.700 0.162 0.000 0.792 70 S N -1.404 114.361 115.700 0.108 0.000 2.423 70 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 70 S C 1.522 176.175 174.600 0.089 0.000 1.014 70 S CA 1.115 59.374 58.200 0.097 0.000 0.965 70 S CB -0.444 62.784 63.200 0.047 0.000 0.785 70 S HN 0.168 nan 8.310 nan 0.000 0.495 71 K N 1.115 121.542 120.400 0.046 0.000 2.367 71 K HA 0.277 4.597 4.320 -0.000 0.000 0.194 71 K C 0.130 176.698 176.600 -0.054 0.000 1.027 71 K CA -0.035 56.256 56.287 0.007 0.000 1.075 71 K CB -0.098 32.399 32.500 -0.005 0.000 0.845 71 K HN 0.182 nan 8.250 nan 0.000 0.529 72 V N 3.211 123.043 119.914 -0.137 0.000 2.673 72 V HA -0.058 4.061 4.120 -0.000 0.000 0.303 72 V C 0.874 176.722 176.094 -0.410 0.000 1.046 72 V CA -0.133 61.927 62.300 -0.400 0.000 1.126 72 V CB 0.361 31.687 31.823 -0.829 0.000 0.934 72 V HN 0.225 nan 8.190 nan 0.000 0.487 73 N N 4.025 122.548 118.700 -0.294 0.000 2.968 73 N HA 0.118 4.858 4.740 -0.000 0.000 0.271 73 N C 0.659 176.069 175.510 -0.166 0.000 1.174 73 N CA 0.032 52.997 53.050 -0.141 0.000 1.096 73 N CB -0.073 38.386 38.487 -0.048 0.000 1.403 73 N HN 0.617 nan 8.380 nan 0.000 0.522 74 Y N 1.013 121.269 120.300 -0.073 0.000 2.207 74 Y HA -0.241 4.309 4.550 -0.000 0.000 0.287 74 Y C 2.242 178.087 175.900 -0.091 0.000 1.156 74 Y CA 1.397 59.440 58.100 -0.095 0.000 1.182 74 Y CB 0.011 38.379 38.460 -0.154 0.000 0.979 74 Y HN 0.479 nan 8.280 nan 0.000 0.521 75 Q N -0.256 119.541 119.800 -0.004 0.000 2.030 75 Q HA -0.214 4.125 4.340 -0.000 0.000 0.204 75 Q C 2.659 178.767 176.000 0.181 0.000 0.986 75 Q CA 1.542 57.281 55.803 -0.107 0.000 0.843 75 Q CB -0.461 28.009 28.738 -0.447 0.000 0.904 75 Q HN 0.541 nan 8.270 nan 0.000 0.420 76 A N 1.406 124.316 122.820 0.150 0.000 1.902 76 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 76 A C 1.786 179.499 177.584 0.216 0.000 1.181 76 A CA 1.686 53.854 52.037 0.218 0.000 0.623 76 A CB -0.584 18.498 19.000 0.136 0.000 0.818 76 A HN 0.297 nan 8.150 nan 0.000 0.443 77 N N 0.343 119.116 118.700 0.123 0.000 2.043 77 N HA -0.130 4.610 4.740 -0.000 0.000 0.193 77 N C 1.562 177.166 175.510 0.156 0.000 1.037 77 N CA 1.618 54.726 53.050 0.096 0.000 0.851 77 N CB -0.421 38.075 38.487 0.014 0.000 1.027 77 N HN 0.383 nan 8.380 nan 0.000 0.422 78 I N 0.052 120.750 120.570 0.213 0.000 2.252 78 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 78 I C 2.303 178.568 176.117 0.248 0.000 1.102 78 I CA 0.623 62.070 61.300 0.245 0.000 1.385 78 I CB -1.119 37.072 38.000 0.319 0.000 1.064 78 I HN 0.345 nan 8.210 nan 0.000 0.414 79 W N 2.358 123.746 121.300 0.147 0.000 2.355 79 W HA -0.223 4.437 4.660 -0.000 0.000 0.309 79 W C 2.555 179.075 176.519 0.001 0.000 1.206 79 W CA 2.327 59.661 57.345 -0.019 0.000 1.284 79 W CB -0.226 29.253 29.460 0.033 0.000 1.145 79 W HN 0.147 nan 8.180 nan 0.000 0.502 80 A N 0.844 123.858 122.820 0.323 0.000 1.883 80 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 80 A C 2.258 179.880 177.584 0.063 0.000 1.186 80 A CA 1.947 54.102 52.037 0.197 0.000 0.624 80 A CB -1.203 17.895 19.000 0.163 0.000 0.822 80 A HN 0.341 nan 8.150 nan 0.000 0.444 81 L N -0.991 120.261 121.223 0.049 0.000 2.083 81 L HA -0.190 4.149 4.340 -0.000 0.000 0.209 81 L C 2.608 179.450 176.870 -0.047 0.000 1.083 81 L CA 1.804 56.649 54.840 0.008 0.000 0.752 81 L CB -0.405 41.672 42.059 0.031 0.000 0.899 81 L HN 0.373 nan 8.230 nan 0.000 0.433 82 K N 0.720 121.057 120.400 -0.104 0.000 2.025 82 K HA -0.230 4.089 4.320 -0.000 0.000 0.207 82 K C 1.989 178.454 176.600 -0.225 0.000 1.049 82 K CA 1.481 57.648 56.287 -0.199 0.000 0.933 82 K CB -0.114 32.176 32.500 -0.349 0.000 0.714 82 K HN 0.024 nan 8.250 nan 0.000 0.438 83 E N 0.713 120.762 120.200 -0.251 0.000 2.110 83 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 83 E C 1.572 178.123 176.600 -0.082 0.000 0.988 83 E CA 1.420 57.714 56.400 -0.177 0.000 0.804 83 E CB -0.244 29.410 29.700 -0.077 0.000 0.745 83 E HN 0.370 nan 8.360 nan 0.000 0.458 84 E N -0.849 119.320 120.200 -0.052 0.000 2.472 84 E HA -0.016 4.334 4.350 -0.000 0.000 0.200 84 E C 0.873 177.449 176.600 -0.040 0.000 1.046 84 E CA 0.963 57.344 56.400 -0.031 0.000 0.871 84 E CB -0.251 29.439 29.700 -0.017 0.000 0.806 84 E HN 0.357 nan 8.360 nan 0.000 0.533 85 G N -1.132 107.631 108.800 -0.061 0.000 2.148 85 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.203 85 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.203 85 G C 0.229 175.100 174.900 -0.049 0.000 0.993 85 G CA -0.100 44.966 45.100 -0.056 0.000 0.661 85 G HN 0.271 nan 8.290 nan 0.000 0.518 86 C N 1.784 121.055 119.300 -0.049 0.000 2.648 86 C HA 0.493 4.953 4.460 -0.000 0.000 0.419 86 C C 2.267 177.228 174.990 -0.047 0.000 1.352 86 C CA 0.867 59.864 59.018 -0.035 0.000 1.816 86 C CB 0.268 27.994 27.740 -0.024 0.000 2.598 86 C HN 0.726 nan 8.230 nan 0.000 0.598 87 T N -0.287 114.250 114.554 -0.028 0.000 3.039 87 T HA 0.094 4.443 4.350 -0.000 0.000 0.250 87 T C 0.314 174.866 174.700 -0.248 0.000 1.052 87 T CA 0.721 62.761 62.100 -0.100 0.000 1.125 87 T CB -0.017 68.826 68.868 -0.042 0.000 0.908 87 T HN 0.784 nan 8.240 nan 0.000 0.473 88 H N -0.644 118.317 119.070 -0.183 0.000 2.797 88 H HA 0.790 5.346 4.556 -0.000 0.000 0.372 88 H C -1.342 173.919 175.328 -0.113 0.000 1.168 88 H CA -0.919 55.014 56.048 -0.192 0.000 1.163 88 H CB 2.239 31.806 29.762 -0.326 0.000 1.778 88 H HN 0.015 nan 8.280 nan 0.000 0.551 89 V N 3.053 122.992 119.914 0.043 0.000 2.567 89 V HA 0.304 4.424 4.120 -0.000 0.000 0.298 89 V C -0.739 175.270 176.094 -0.141 0.000 1.047 89 V CA -0.441 61.855 62.300 -0.007 0.000 0.880 89 V CB 1.240 33.118 31.823 0.092 0.000 1.009 89 V HN 0.565 nan 8.190 nan 0.000 0.429 90 I N 6.021 126.513 120.570 -0.130 0.000 2.406 90 I HA 0.685 4.855 4.170 -0.000 0.000 0.290 90 I C -0.129 175.897 176.117 -0.151 0.000 0.999 90 I CA -0.898 60.301 61.300 -0.168 0.000 1.124 90 I CB 1.964 39.909 38.000 -0.092 0.000 1.289 90 I HN 0.502 nan 8.210 nan 0.000 0.441 91 V N 2.361 122.158 119.914 -0.196 0.000 3.113 91 V HA 0.844 4.964 4.120 -0.000 0.000 0.316 91 V C -0.137 175.939 176.094 -0.030 0.000 1.125 91 V CA -0.434 61.814 62.300 -0.087 0.000 1.026 91 V CB 1.976 33.767 31.823 -0.053 0.000 1.080 91 V HN 0.806 nan 8.190 nan 0.000 0.444 92 T N -0.734 113.830 114.554 0.017 0.000 2.887 92 T HA 0.772 5.122 4.350 -0.000 0.000 0.288 92 T C -0.348 174.396 174.700 0.074 0.000 1.021 92 T CA -0.238 61.883 62.100 0.036 0.000 1.000 92 T CB 1.548 70.436 68.868 0.033 0.000 1.034 92 T HN 1.483 nan 8.240 nan 0.000 0.467 93 T N 0.333 114.935 114.554 0.080 0.000 3.041 93 T HA 0.636 4.986 4.350 -0.000 0.000 0.321 93 T C -0.806 173.950 174.700 0.094 0.000 1.184 93 T CA -0.370 61.797 62.100 0.111 0.000 1.050 93 T CB 1.037 69.984 68.868 0.132 0.000 1.159 93 T HN 1.195 nan 8.240 nan 0.000 0.469 94 A N 2.686 125.570 122.820 0.107 0.000 2.354 94 A HA 0.762 5.081 4.320 -0.000 0.000 0.269 94 A C 0.662 178.304 177.584 0.097 0.000 1.109 94 A CA -0.194 51.894 52.037 0.086 0.000 0.800 94 A CB -0.678 18.374 19.000 0.086 0.000 1.045 94 A HN 1.691 nan 8.150 nan 0.000 0.489 95 C N -0.119 119.226 119.300 0.075 0.000 3.318 95 C HA 0.934 5.393 4.460 -0.000 0.000 0.322 95 C C 0.326 175.352 174.990 0.061 0.000 1.398 95 C CA -0.168 58.899 59.018 0.081 0.000 1.339 95 C CB 1.161 28.938 27.740 0.062 0.000 1.668 95 C HN 1.399 nan 8.230 nan 0.000 0.462 96 G N 0.539 109.387 108.800 0.079 0.000 2.389 96 G HA2 0.571 4.531 3.960 -0.000 0.000 0.328 96 G HA3 0.571 4.531 3.960 -0.000 0.000 0.328 96 G C -0.516 174.427 174.900 0.072 0.000 1.133 96 G CA -0.076 45.065 45.100 0.068 0.000 0.891 96 G HN 1.341 nan 8.290 nan 0.000 0.485 97 S N 0.547 116.293 115.700 0.077 0.000 2.525 97 S HA 0.347 4.817 4.470 -0.000 0.000 0.278 97 S C 0.820 175.633 174.600 0.355 0.000 1.234 97 S CA -0.746 57.533 58.200 0.132 0.000 1.058 97 S CB 0.638 63.854 63.200 0.027 0.000 0.983 97 S HN 0.416 nan 8.310 nan 0.000 0.495 98 L N 4.349 125.644 121.223 0.120 0.000 2.857 98 L HA 0.426 4.766 4.340 -0.000 0.000 0.249 98 L C 0.285 176.871 176.870 -0.473 0.000 1.172 98 L CA -0.182 54.514 54.840 -0.240 0.000 0.980 98 L CB 0.086 41.981 42.059 -0.273 0.000 1.299 98 L HN 0.419 nan 8.230 nan 0.000 0.535 99 R N -0.000 120.492 120.500 -0.013 0.000 2.575 99 R HA 0.179 4.519 4.340 -0.000 0.000 0.293 99 R C 0.467 176.985 176.300 0.364 0.000 0.983 99 R CA -0.482 55.614 56.100 -0.006 0.000 0.887 99 R CB 2.070 32.332 30.300 -0.064 0.000 1.184 99 R HN -0.179 nan 8.270 nan 0.000 0.445 100 E N 2.641 123.058 120.200 0.361 0.000 2.097 100 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 100 E C 1.245 178.037 176.600 0.320 0.000 1.000 100 E CA 2.046 58.658 56.400 0.352 0.000 0.804 100 E CB 0.296 30.127 29.700 0.218 0.000 0.740 100 E HN 0.620 nan 8.360 nan 0.000 0.454 101 E N 0.478 120.799 120.200 0.201 0.000 2.333 101 E HA -0.159 4.191 4.350 -0.000 0.000 0.198 101 E C 0.428 177.143 176.600 0.191 0.000 1.007 101 E CA 0.598 57.109 56.400 0.186 0.000 0.845 101 E CB -0.357 29.433 29.700 0.151 0.000 0.766 101 E HN 0.394 nan 8.360 nan 0.000 0.507 102 I N 2.949 123.566 120.570 0.078 0.000 2.269 102 I HA 0.085 4.255 4.170 -0.000 0.000 0.293 102 I C 0.220 176.365 176.117 0.047 0.000 1.106 102 I CA -0.277 60.982 61.300 -0.069 0.000 1.248 102 I CB 0.475 38.322 38.000 -0.255 0.000 1.444 102 I HN -0.079 nan 8.210 nan 0.000 0.497 103 Q N 7.126 126.977 119.800 0.084 0.000 2.260 103 Q HA 0.352 4.691 4.340 -0.000 0.000 0.242 103 Q C -2.329 173.576 176.000 -0.158 0.000 0.932 103 Q CA -1.926 53.842 55.803 -0.058 0.000 0.891 103 Q CB 0.614 29.394 28.738 0.069 0.000 1.222 103 Q HN 0.301 nan 8.270 nan 0.000 0.453 104 P HA -0.093 nan 4.420 nan 0.000 0.264 104 P C 0.461 177.711 177.300 -0.085 0.000 1.183 104 P CA 1.328 64.308 63.100 -0.201 0.000 0.763 104 P CB 0.408 31.985 31.700 -0.206 0.000 0.807 105 G N 2.025 110.793 108.800 -0.053 0.000 2.258 105 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.233 105 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.233 105 G C 0.028 174.929 174.900 0.002 0.000 1.006 105 G CA -0.268 44.819 45.100 -0.022 0.000 0.620 105 G HN 0.502 nan 8.290 nan 0.000 0.511 106 D N 0.670 121.082 120.400 0.021 0.000 2.399 106 D HA 0.522 5.161 4.640 -0.000 0.000 0.241 106 D C 0.887 177.236 176.300 0.081 0.000 1.133 106 D CA 0.148 54.193 54.000 0.076 0.000 0.890 106 D CB 0.861 41.786 40.800 0.208 0.000 1.201 106 D HN 0.373 nan 8.370 nan 0.000 0.432 107 I N 1.248 121.865 120.570 0.080 0.000 2.428 107 I HA 0.264 4.434 4.170 -0.000 0.000 0.296 107 I C -0.426 175.768 176.117 0.129 0.000 0.985 107 I CA -0.775 60.565 61.300 0.066 0.000 1.260 107 I CB 1.527 39.541 38.000 0.024 0.000 1.389 107 I HN -0.082 nan 8.210 nan 0.000 0.484 108 V N 6.882 126.849 119.914 0.088 0.000 2.443 108 V HA 0.304 4.424 4.120 -0.000 0.000 0.293 108 V C -0.016 176.084 176.094 0.010 0.000 1.021 108 V CA -0.564 61.787 62.300 0.085 0.000 0.848 108 V CB 1.860 33.702 31.823 0.032 0.000 0.998 108 V HN 0.402 nan 8.190 nan 0.000 0.424 109 I N 6.438 127.009 120.570 0.002 0.000 2.227 109 I HA 0.226 4.396 4.170 -0.000 0.000 0.297 109 I C 0.714 176.751 176.117 -0.132 0.000 1.173 109 I CA 0.030 61.301 61.300 -0.049 0.000 1.356 109 I CB -0.053 37.937 38.000 -0.017 0.000 1.485 109 I HN 0.608 nan 8.210 nan 0.000 0.604 110 I N 2.651 123.080 120.570 -0.235 0.000 2.872 110 I HA 0.034 4.204 4.170 -0.000 0.000 0.291 110 I C 0.881 176.569 176.117 -0.714 0.000 1.216 110 I CA 0.388 61.442 61.300 -0.410 0.000 1.424 110 I CB 0.545 38.284 38.000 -0.436 0.000 1.351 110 I HN 0.484 nan 8.210 nan 0.000 0.592 111 D N 2.418 122.536 120.400 -0.470 0.000 2.520 111 D HA 0.116 4.756 4.640 -0.000 0.000 0.223 111 D C 0.272 176.635 176.300 0.104 0.000 1.186 111 D CA 0.043 53.911 54.000 -0.220 0.000 0.821 111 D CB 0.612 41.392 40.800 -0.032 0.000 1.072 111 D HN 0.628 nan 8.370 nan 0.000 0.518 112 Q N -0.094 119.751 119.800 0.075 0.000 2.565 112 Q HA 0.527 4.867 4.340 -0.000 0.000 0.294 112 Q C -1.296 174.907 176.000 0.338 0.000 1.005 112 Q CA -0.714 55.225 55.803 0.227 0.000 0.771 112 Q CB 2.611 31.369 28.738 0.033 0.000 1.486 112 Q HN 0.195 nan 8.270 nan 0.000 0.422 113 F N -1.352 118.731 119.950 0.222 0.000 2.645 113 F HA 0.791 5.318 4.527 -0.000 0.000 0.310 113 F C -1.408 174.433 175.800 0.069 0.000 1.102 113 F CA -1.070 57.019 58.000 0.149 0.000 0.952 113 F CB 1.170 40.277 39.000 0.178 0.000 1.326 113 F HN 0.364 nan 8.300 nan 0.000 0.456 114 I N 2.193 122.971 120.570 0.347 0.000 2.478 114 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 114 I C -1.279 175.006 176.117 0.280 0.000 1.042 114 I CA -0.621 60.815 61.300 0.226 0.000 1.067 114 I CB 1.679 39.775 38.000 0.160 0.000 1.233 114 I HN 0.592 nan 8.210 nan 0.000 0.431 115 D N 5.996 126.574 120.400 0.297 0.000 2.312 115 D HA 0.228 4.868 4.640 -0.000 0.000 0.252 115 D C 0.435 176.801 176.300 0.110 0.000 1.150 115 D CA 0.102 54.199 54.000 0.162 0.000 0.870 115 D CB 1.083 41.975 40.800 0.154 0.000 1.153 115 D HN 0.316 nan 8.370 nan 0.000 0.457 116 R N 1.988 122.526 120.500 0.062 0.000 2.572 116 R HA 0.108 4.447 4.340 -0.000 0.000 0.370 116 R C 0.019 176.358 176.300 0.065 0.000 1.005 116 R CA -0.160 56.001 56.100 0.102 0.000 1.146 116 R CB 0.172 30.525 30.300 0.090 0.000 1.390 116 R HN 0.574 nan 8.270 nan 0.000 0.553 117 T N -1.704 112.859 114.554 0.014 0.000 2.882 117 T HA 0.248 4.598 4.350 -0.000 0.000 0.287 117 T C 1.254 175.959 174.700 0.007 0.000 1.014 117 T CA 0.169 62.264 62.100 -0.008 0.000 1.049 117 T CB 1.793 70.618 68.868 -0.071 0.000 1.001 117 T HN 0.162 nan 8.240 nan 0.000 0.525 118 T N -2.235 112.324 114.554 0.008 0.000 3.048 118 T HA 0.249 4.599 4.350 -0.000 0.000 0.254 118 T C 0.953 175.655 174.700 0.005 0.000 0.942 118 T CA -0.447 61.662 62.100 0.015 0.000 0.931 118 T CB 0.052 68.939 68.868 0.032 0.000 1.220 118 T HN 0.537 nan 8.240 nan 0.000 0.503 119 M N 2.022 121.623 119.600 0.003 0.000 3.076 119 M HA 0.456 4.936 4.480 -0.000 0.000 0.296 119 M C -0.714 175.584 176.300 -0.003 0.000 1.185 119 M CA -0.245 55.057 55.300 0.004 0.000 0.932 119 M CB 0.373 32.981 32.600 0.013 0.000 1.288 119 M HN 0.006 nan 8.290 nan 0.000 0.536 120 R N 0.741 121.224 120.500 -0.027 0.000 2.476 120 R HA 0.518 4.858 4.340 -0.000 0.000 0.305 120 R C -2.782 173.476 176.300 -0.070 0.000 0.965 120 R CA -1.743 54.329 56.100 -0.047 0.000 0.867 120 R CB 1.422 31.660 30.300 -0.103 0.000 1.176 120 R HN 0.001 nan 8.270 nan 0.000 0.447 121 P HA 0.048 nan 4.420 nan 0.000 0.267 121 P C -0.351 176.858 177.300 -0.152 0.000 1.205 121 P CA -0.007 63.049 63.100 -0.074 0.000 0.765 121 P CB 0.750 32.423 31.700 -0.044 0.000 0.828 122 Q N 0.217 119.920 119.800 -0.163 0.000 2.159 122 Q HA 0.246 4.586 4.340 -0.000 0.000 0.217 122 Q C 0.069 175.913 176.000 -0.261 0.000 0.818 122 Q CA 0.040 55.703 55.803 -0.233 0.000 1.008 122 Q CB 0.798 29.421 28.738 -0.190 0.000 1.148 122 Q HN 0.363 nan 8.270 nan 0.000 0.491 123 S N -1.348 114.209 115.700 -0.238 0.000 2.579 123 S HA 0.437 4.907 4.470 -0.000 0.000 0.272 123 S C -0.616 173.872 174.600 -0.187 0.000 1.141 123 S CA -0.555 57.530 58.200 -0.191 0.000 0.843 123 S CB 0.672 63.864 63.200 -0.013 0.000 1.122 123 S HN 0.138 nan 8.310 nan 0.000 0.468 124 F N 1.213 121.222 119.950 0.098 0.000 2.664 124 F HA 0.330 4.856 4.527 -0.000 0.000 0.296 124 F C 0.280 176.156 175.800 0.127 0.000 1.125 124 F CA 0.150 58.171 58.000 0.035 0.000 1.444 124 F CB -0.023 39.049 39.000 0.120 0.000 1.114 124 F HN 0.521 nan 8.300 nan 0.000 0.576 125 Y N 0.884 121.327 120.300 0.238 0.000 2.812 125 Y HA 0.179 4.728 4.550 -0.000 0.000 0.354 125 Y C 0.649 176.604 175.900 0.091 0.000 1.276 125 Y CA -1.567 56.627 58.100 0.156 0.000 1.639 125 Y CB -1.123 37.382 38.460 0.076 0.000 1.741 125 Y HN 0.111 nan 8.280 nan 0.000 0.479 126 D N -1.127 119.396 120.400 0.205 0.000 2.325 126 D HA 0.255 4.895 4.640 -0.000 0.000 0.234 126 D C 1.336 177.692 176.300 0.094 0.000 1.122 126 D CA 0.356 54.436 54.000 0.133 0.000 0.850 126 D CB 0.057 40.940 40.800 0.139 0.000 0.921 126 D HN 0.445 nan 8.370 nan 0.000 0.513 135 V N -0.101 119.838 119.914 0.042 0.000 2.448 135 V HA 0.541 4.661 4.120 -0.000 0.000 0.295 135 V C -0.341 175.546 176.094 -0.345 0.000 1.025 135 V CA -0.687 61.546 62.300 -0.112 0.000 0.859 135 V CB 1.176 32.921 31.823 -0.130 0.000 0.988 135 V HN 0.975 nan 8.190 nan 0.000 0.431 136 C N 6.201 125.204 119.300 -0.495 0.000 2.281 136 C HA 0.558 5.018 4.460 -0.000 0.000 0.323 136 C C -0.173 174.516 174.990 -0.503 0.000 1.270 136 C CA -0.429 58.220 59.018 -0.615 0.000 1.559 136 C CB -0.488 26.669 27.740 -0.972 0.000 2.239 136 C HN 0.917 nan 8.230 nan 0.000 0.488 137 H N 5.834 124.827 119.070 -0.129 0.000 2.643 137 H HA 0.339 4.895 4.556 -0.000 0.000 0.259 137 H C -0.164 175.124 175.328 -0.067 0.000 1.298 137 H CA -0.242 55.762 56.048 -0.073 0.000 1.301 137 H CB 0.873 30.607 29.762 -0.047 0.000 1.422 137 H HN 0.665 nan 8.280 nan 0.000 0.521 138 I N 4.640 125.216 120.570 0.008 0.000 2.395 138 I HA 0.215 4.385 4.170 -0.000 0.000 0.289 138 I C -2.015 174.112 176.117 0.017 0.000 1.023 138 I CA -1.976 59.322 61.300 -0.003 0.000 1.350 138 I CB 0.969 38.950 38.000 -0.031 0.000 1.409 138 I HN 0.237 nan 8.210 nan 0.000 0.507 139 P HA 0.225 nan 4.420 nan 0.000 0.271 139 P C -0.232 177.073 177.300 0.007 0.000 1.216 139 P CA -0.123 62.983 63.100 0.010 0.000 0.776 139 P CB 0.470 32.175 31.700 0.009 0.000 0.881 140 M N 0.922 120.523 119.600 0.001 0.000 2.504 140 M HA 0.176 4.656 4.480 -0.000 0.000 0.370 140 M C 1.311 177.584 176.300 -0.044 0.000 1.110 140 M CA -0.281 55.020 55.300 0.003 0.000 0.938 140 M CB -0.402 32.222 32.600 0.040 0.000 1.460 140 M HN 0.396 nan 8.290 nan 0.000 0.535 141 A N 0.840 123.641 122.820 -0.032 0.000 1.859 141 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 141 A C 1.201 178.780 177.584 -0.007 0.000 1.198 141 A CA 1.601 53.618 52.037 -0.034 0.000 0.629 141 A CB -0.086 18.905 19.000 -0.016 0.000 0.830 141 A HN 0.389 nan 8.150 nan 0.000 0.446 142 E N -0.810 119.406 120.200 0.028 0.000 2.546 142 E HA 0.267 4.616 4.350 -0.000 0.000 0.227 142 E C -2.071 174.584 176.600 0.090 0.000 1.009 142 E CA -1.754 54.695 56.400 0.082 0.000 0.813 142 E CB 0.885 30.634 29.700 0.083 0.000 1.269 142 E HN 0.323 nan 8.360 nan 0.000 0.432 143 P HA -0.058 nan 4.420 nan 0.000 0.220 143 P C -0.113 177.044 177.300 -0.238 0.000 1.148 143 P CA 0.946 63.996 63.100 -0.082 0.000 0.803 143 P CB 0.119 31.782 31.700 -0.062 0.000 0.782 144 F N -1.682 118.378 119.950 0.183 0.000 2.443 144 F HA 0.295 4.821 4.527 -0.000 0.000 0.335 144 F C 0.701 176.604 175.800 0.173 0.000 1.104 144 F CA -1.475 56.656 58.000 0.220 0.000 1.013 144 F CB 0.353 39.480 39.000 0.211 0.000 1.136 144 F HN -0.247 nan 8.300 nan 0.000 0.470 145 C N 7.638 127.139 119.300 0.334 0.000 2.638 145 C HA 0.049 4.509 4.460 -0.000 0.000 0.400 145 C C -0.460 174.694 174.990 0.274 0.000 1.421 145 C CA -1.258 57.923 59.018 0.272 0.000 1.492 145 C CB -0.568 27.329 27.740 0.261 0.000 2.372 145 C HN 0.647 nan 8.230 nan 0.000 0.618 146 P HA -0.135 nan 4.420 nan 0.000 0.215 146 P C 1.245 178.649 177.300 0.174 0.000 1.153 146 P CA 1.688 64.893 63.100 0.175 0.000 0.853 146 P CB 0.169 31.946 31.700 0.129 0.000 0.788 147 K N -0.343 120.184 120.400 0.213 0.000 2.057 147 K HA -0.044 4.276 4.320 -0.000 0.000 0.207 147 K C 2.317 179.123 176.600 0.342 0.000 1.049 147 K CA 1.754 58.145 56.287 0.173 0.000 0.931 147 K CB -1.570 30.915 32.500 -0.024 0.000 0.714 147 K HN 0.112 nan 8.250 nan 0.000 0.440 148 T N 0.425 115.285 114.554 0.510 0.000 2.821 148 T HA -0.061 4.288 4.350 -0.000 0.000 0.267 148 T C 1.766 176.596 174.700 0.217 0.000 1.046 148 T CA 1.082 63.422 62.100 0.400 0.000 1.139 148 T CB -0.094 68.953 68.868 0.297 0.000 0.871 148 T HN 0.185 nan 8.240 nan 0.000 0.454 149 R N 0.857 121.470 120.500 0.188 0.000 2.096 149 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 149 R C 2.549 178.904 176.300 0.092 0.000 1.127 149 R CA 1.417 57.589 56.100 0.119 0.000 0.968 149 R CB -0.229 30.139 30.300 0.113 0.000 0.861 149 R HN 0.552 nan 8.270 nan 0.000 0.440 150 E N 0.746 121.007 120.200 0.102 0.000 2.058 150 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 150 E C 1.845 178.482 176.600 0.063 0.000 0.997 150 E CA 1.513 57.953 56.400 0.067 0.000 0.801 150 E CB 0.144 29.876 29.700 0.053 0.000 0.746 150 E HN 0.109 nan 8.360 nan 0.000 0.450 151 V N 1.267 121.236 119.914 0.092 0.000 2.427 151 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 151 V C 2.481 178.609 176.094 0.057 0.000 1.051 151 V CA 1.389 63.737 62.300 0.080 0.000 1.048 151 V CB -0.470 31.428 31.823 0.125 0.000 0.666 151 V HN 0.320 nan 8.190 nan 0.000 0.456 152 L N -0.628 120.631 121.223 0.060 0.000 2.046 152 L HA -0.181 4.158 4.340 -0.000 0.000 0.208 152 L C 2.366 179.250 176.870 0.023 0.000 1.077 152 L CA 1.731 56.592 54.840 0.036 0.000 0.747 152 L CB -0.459 41.620 42.059 0.034 0.000 0.896 152 L HN 0.256 nan 8.230 nan 0.000 0.432 153 I N -0.507 120.078 120.570 0.025 0.000 2.202 153 I HA -0.263 3.906 4.170 -0.000 0.000 0.242 153 I C 2.610 178.732 176.117 0.008 0.000 1.091 153 I CA 1.113 62.421 61.300 0.013 0.000 1.368 153 I CB -0.203 37.806 38.000 0.016 0.000 1.058 153 I HN 0.239 nan 8.210 nan 0.000 0.410 154 E N 0.932 121.141 120.200 0.014 0.000 2.077 154 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 154 E C 2.055 178.659 176.600 0.007 0.000 0.989 154 E CA 1.932 58.337 56.400 0.009 0.000 0.800 154 E CB -0.256 29.452 29.700 0.013 0.000 0.746 154 E HN 0.324 nan 8.360 nan 0.000 0.452 155 T N 0.141 114.702 114.554 0.011 0.000 2.821 155 T HA -0.069 4.280 4.350 -0.000 0.000 0.267 155 T C 1.814 176.514 174.700 0.000 0.000 1.046 155 T CA 1.337 63.441 62.100 0.007 0.000 1.139 155 T CB -0.461 68.414 68.868 0.012 0.000 0.871 155 T HN 0.340 nan 8.240 nan 0.000 0.454 156 A N 1.628 124.447 122.820 -0.002 0.000 1.933 156 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 156 A C 2.229 179.804 177.584 -0.015 0.000 1.175 156 A CA 1.815 53.846 52.037 -0.010 0.000 0.628 156 A CB -0.503 18.488 19.000 -0.015 0.000 0.814 156 A HN 0.479 nan 8.150 nan 0.000 0.444 157 K N 0.054 120.446 120.400 -0.013 0.000 2.057 157 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 157 K C 1.897 178.490 176.600 -0.011 0.000 1.050 157 K CA 1.597 57.875 56.287 -0.015 0.000 0.935 157 K CB -0.188 32.305 32.500 -0.012 0.000 0.715 157 K HN 0.442 nan 8.250 nan 0.000 0.439 158 K N 0.468 120.865 120.400 -0.006 0.000 2.147 158 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 158 K C 1.892 178.489 176.600 -0.006 0.000 1.049 158 K CA 1.061 57.345 56.287 -0.004 0.000 0.936 158 K CB -0.027 32.472 32.500 -0.001 0.000 0.722 158 K HN 0.210 nan 8.250 nan 0.000 0.446 159 L N -0.190 121.029 121.223 -0.007 0.000 2.554 159 L HA 0.078 4.418 4.340 -0.000 0.000 0.226 159 L C 1.071 177.935 176.870 -0.010 0.000 1.137 159 L CA 0.303 55.139 54.840 -0.007 0.000 0.863 159 L CB -0.119 41.936 42.059 -0.007 0.000 0.985 159 L HN 0.422 nan 8.230 nan 0.000 0.451 160 G N 0.721 109.513 108.800 -0.013 0.000 2.153 160 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.252 160 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.252 160 G C 0.192 175.079 174.900 -0.020 0.000 0.994 160 G CA -0.050 45.041 45.100 -0.015 0.000 0.698 160 G HN 0.246 nan 8.290 nan 0.000 0.521 161 L N -0.281 120.928 121.223 -0.023 0.000 2.395 161 L HA 0.440 4.779 4.340 -0.000 0.000 0.269 161 L C 1.391 178.232 176.870 -0.049 0.000 1.133 161 L CA -0.855 53.968 54.840 -0.028 0.000 0.812 161 L CB 0.666 42.712 42.059 -0.022 0.000 1.125 161 L HN 0.084 nan 8.230 nan 0.000 0.452 162 R N 1.317 121.784 120.500 -0.055 0.000 2.351 162 R HA 0.244 4.584 4.340 -0.000 0.000 0.318 162 R C -0.838 175.379 176.300 -0.138 0.000 1.055 162 R CA -0.045 55.995 56.100 -0.101 0.000 0.968 162 R CB 0.508 30.766 30.300 -0.070 0.000 0.974 162 R HN 0.535 nan 8.270 nan 0.000 0.439 163 C N 4.503 123.672 119.300 -0.219 0.000 2.686 163 C HA 0.362 4.822 4.460 -0.000 0.000 0.318 163 C C -0.803 174.004 174.990 -0.305 0.000 1.160 163 C CA -0.754 58.152 59.018 -0.187 0.000 1.396 163 C CB 1.140 28.834 27.740 -0.078 0.000 1.924 163 C HN 0.792 nan 8.230 nan 0.000 0.471 164 H N 3.685 122.753 119.070 -0.005 0.000 2.489 164 H HA 0.229 4.785 4.556 -0.000 0.000 0.322 164 H C 0.906 176.226 175.328 -0.013 0.000 1.091 164 H CA -0.082 55.962 56.048 -0.005 0.000 1.291 164 H CB 1.955 31.715 29.762 -0.005 0.000 1.436 164 H HN 0.738 nan 8.280 nan 0.000 0.480 165 S N 2.500 118.244 115.700 0.073 0.000 2.555 165 S HA -0.044 4.426 4.470 -0.000 0.000 0.230 165 S C 0.750 175.367 174.600 0.028 0.000 0.978 165 S CA 0.593 58.815 58.200 0.037 0.000 0.934 165 S CB 0.062 63.277 63.200 0.025 0.000 0.766 165 S HN 0.662 nan 8.310 nan 0.000 0.533 166 K N -1.377 119.045 120.400 0.037 0.000 2.617 166 K HA 0.667 4.986 4.320 -0.000 0.000 0.293 166 K C -0.858 175.732 176.600 -0.016 0.000 1.034 166 K CA -1.059 55.225 56.287 -0.005 0.000 0.884 166 K CB 1.042 33.543 32.500 0.002 0.000 1.541 166 K HN 0.003 nan 8.250 nan 0.000 0.409 167 G N 0.258 109.027 108.800 -0.052 0.000 2.402 167 G HA2 0.328 4.288 3.960 -0.000 0.000 0.301 167 G HA3 0.328 4.288 3.960 -0.000 0.000 0.301 167 G C -1.689 173.175 174.900 -0.058 0.000 1.615 167 G CA -0.754 44.312 45.100 -0.056 0.000 0.889 167 G HN 0.448 nan 8.290 nan 0.000 0.647 168 T N 1.806 116.343 114.554 -0.028 0.000 2.743 168 T HA 0.492 4.841 4.350 -0.000 0.000 0.292 168 T C 0.235 174.951 174.700 0.027 0.000 0.972 168 T CA -0.200 61.906 62.100 0.010 0.000 0.967 168 T CB 1.182 70.061 68.868 0.019 0.000 0.926 168 T HN 0.593 nan 8.240 nan 0.000 0.459 169 M N 5.374 125.021 119.600 0.079 0.000 2.108 169 M HA 0.477 4.957 4.480 -0.000 0.000 0.354 169 M C -0.658 175.702 176.300 0.100 0.000 1.229 169 M CA -0.648 54.703 55.300 0.085 0.000 1.081 169 M CB 0.770 33.447 32.600 0.128 0.000 1.606 169 M HN 0.401 nan 8.290 nan 0.000 0.467 170 V N 6.240 126.148 119.914 -0.009 0.000 2.407 170 V HA 0.576 4.696 4.120 -0.000 0.000 0.278 170 V C -0.603 175.425 176.094 -0.110 0.000 1.037 170 V CA -0.060 62.181 62.300 -0.099 0.000 0.900 170 V CB 1.382 32.972 31.823 -0.388 0.000 0.983 170 V HN 0.932 nan 8.190 nan 0.000 0.459 171 T N 8.932 123.450 114.554 -0.060 0.000 2.743 171 T HA 0.492 4.842 4.350 -0.000 0.000 0.292 171 T C 0.018 174.677 174.700 -0.068 0.000 0.972 171 T CA -0.110 61.956 62.100 -0.057 0.000 0.967 171 T CB 0.496 69.322 68.868 -0.070 0.000 0.926 171 T HN 0.745 nan 8.240 nan 0.000 0.459 172 I N 0.335 120.877 120.570 -0.047 0.000 2.677 172 I HA 0.598 4.768 4.170 -0.000 0.000 0.305 172 I C 1.541 177.665 176.117 0.012 0.000 0.988 172 I CA -0.797 60.503 61.300 0.001 0.000 1.260 172 I CB 1.130 39.165 38.000 0.059 0.000 1.410 172 I HN 0.357 nan 8.210 nan 0.000 0.523 173 E N 3.047 123.265 120.200 0.030 0.000 2.072 173 E HA 0.151 4.500 4.350 -0.000 0.000 0.191 173 E C 0.963 177.571 176.600 0.013 0.000 0.985 173 E CA 1.589 58.001 56.400 0.020 0.000 0.801 173 E CB -0.452 29.266 29.700 0.031 0.000 0.750 173 E HN 1.109 nan 8.360 nan 0.000 0.452 174 G N -0.346 108.457 108.800 0.006 0.000 2.693 174 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.226 174 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.226 174 G C -1.586 173.297 174.900 -0.029 0.000 1.354 174 G CA -0.036 45.039 45.100 -0.040 0.000 0.873 174 G HN 0.253 nan 8.290 nan 0.000 0.562 175 P HA 0.043 nan 4.420 nan 0.000 0.233 175 P C 0.937 178.106 177.300 -0.219 0.000 1.167 175 P CA 0.799 63.827 63.100 -0.121 0.000 0.770 175 P CB -0.039 31.608 31.700 -0.088 0.000 0.837 176 R N -0.464 119.957 120.500 -0.131 0.000 2.641 176 R HA 0.264 4.603 4.340 -0.000 0.000 0.269 176 R C -0.299 175.915 176.300 -0.142 0.000 1.074 176 R CA -0.453 55.580 56.100 -0.113 0.000 1.133 176 R CB 0.003 30.307 30.300 0.006 0.000 1.029 176 R HN -0.196 nan 8.270 nan 0.000 0.488 177 F N 0.340 120.325 119.950 0.058 0.000 2.368 177 F HA 0.210 4.737 4.527 -0.000 0.000 0.308 177 F C 0.915 176.764 175.800 0.082 0.000 1.198 177 F CA -0.217 57.825 58.000 0.070 0.000 1.130 177 F CB 0.992 40.028 39.000 0.059 0.000 1.300 177 F HN 0.551 nan 8.300 nan 0.000 0.537 178 S N -0.148 115.754 115.700 0.337 0.000 2.603 178 S HA 0.312 4.782 4.470 -0.000 0.000 0.268 178 S C -0.169 174.521 174.600 0.150 0.000 1.317 178 S CA -0.885 57.451 58.200 0.227 0.000 1.012 178 S CB 0.812 64.176 63.200 0.274 0.000 0.926 178 S HN 0.641 nan 8.310 nan 0.000 0.539 179 S N 0.964 116.712 115.700 0.079 0.000 2.669 179 S HA 0.350 4.820 4.470 -0.000 0.000 0.270 179 S C 1.016 175.640 174.600 0.040 0.000 1.225 179 S CA -0.799 57.434 58.200 0.054 0.000 0.991 179 S CB 0.772 63.988 63.200 0.028 0.000 0.987 179 S HN 0.752 nan 8.310 nan 0.000 0.552 180 R N 0.362 120.902 120.500 0.067 0.000 2.096 180 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 180 R C 2.254 178.651 176.300 0.161 0.000 1.127 180 R CA 1.392 57.566 56.100 0.125 0.000 0.968 180 R CB -1.022 29.386 30.300 0.180 0.000 0.861 180 R HN 0.845 nan 8.270 nan 0.000 0.440 181 A N 0.886 123.751 122.820 0.073 0.000 1.933 181 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 181 A C 1.839 179.338 177.584 -0.142 0.000 1.175 181 A CA 1.540 53.587 52.037 0.017 0.000 0.628 181 A CB -0.317 18.669 19.000 -0.023 0.000 0.814 181 A HN 0.503 nan 8.150 nan 0.000 0.444 182 E N -0.715 119.332 120.200 -0.255 0.000 2.072 182 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 182 E C 2.282 178.343 176.600 -0.897 0.000 0.982 182 E CA 1.042 57.032 56.400 -0.683 0.000 0.803 182 E CB -0.205 29.182 29.700 -0.522 0.000 0.755 182 E HN 0.575 nan 8.360 nan 0.000 0.453 183 S N 0.120 115.617 115.700 -0.339 0.000 2.359 183 S HA -0.180 4.289 4.470 -0.000 0.000 0.224 183 S C 1.740 176.192 174.600 -0.246 0.000 1.035 183 S CA 1.134 59.240 58.200 -0.156 0.000 1.018 183 S CB -0.252 62.939 63.200 -0.016 0.000 0.876 183 S HN 0.178 nan 8.310 nan 0.000 0.448 184 F N 1.456 121.311 119.950 -0.158 0.000 2.186 184 F HA 0.064 4.591 4.527 -0.000 0.000 0.299 184 F C 2.422 178.059 175.800 -0.272 0.000 1.090 184 F CA 1.534 59.446 58.000 -0.147 0.000 1.307 184 F CB -0.508 38.448 39.000 -0.073 0.000 1.019 184 F HN 0.278 nan 8.300 nan 0.000 0.489 185 M N -0.968 118.474 119.600 -0.263 0.000 2.086 185 M HA -0.255 4.225 4.480 -0.000 0.000 0.261 185 M C 1.967 177.792 176.300 -0.791 0.000 1.067 185 M CA 1.952 56.937 55.300 -0.526 0.000 1.116 185 M CB -0.389 31.784 32.600 -0.712 0.000 1.348 185 M HN 0.053 nan 8.290 nan 0.000 0.407 186 F N 0.705 120.245 119.950 -0.683 0.000 2.171 186 F HA -0.124 4.403 4.527 -0.000 0.000 0.300 186 F C 2.451 178.069 175.800 -0.304 0.000 1.090 186 F CA 1.293 58.933 58.000 -0.601 0.000 1.293 186 F CB -1.124 37.666 39.000 -0.350 0.000 1.013 186 F HN 0.184 nan 8.300 nan 0.000 0.486 187 R N -0.236 120.196 120.500 -0.114 0.000 2.081 187 R HA -0.144 4.195 4.340 -0.000 0.000 0.235 187 R C 2.308 178.585 176.300 -0.037 0.000 1.131 187 R CA 1.990 58.004 56.100 -0.144 0.000 0.960 187 R CB -0.877 29.251 30.300 -0.287 0.000 0.856 187 R HN 0.426 nan 8.270 nan 0.000 0.436 188 T N -2.486 112.060 114.554 -0.013 0.000 2.995 188 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 188 T C 1.194 176.054 174.700 0.266 0.000 1.091 188 T CA 0.522 62.680 62.100 0.096 0.000 1.128 188 T CB -0.087 68.845 68.868 0.107 0.000 0.891 188 T HN 0.274 nan 8.240 nan 0.000 0.492 189 W N 1.776 123.117 121.300 0.068 0.000 3.047 189 W HA 0.521 5.181 4.660 -0.000 0.000 0.250 189 W C 1.887 178.425 176.519 0.031 0.000 1.314 189 W CA -0.265 57.119 57.345 0.066 0.000 1.540 189 W CB -0.969 28.564 29.460 0.122 0.000 1.127 189 W HN 0.565 nan 8.180 nan 0.000 0.679 190 G N -0.651 108.274 108.800 0.208 0.000 2.159 190 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.227 190 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.227 190 G C 0.480 175.421 174.900 0.067 0.000 0.986 190 G CA -0.265 44.896 45.100 0.102 0.000 0.651 190 G HN 0.435 nan 8.290 nan 0.000 0.523 191 A N -0.109 122.761 122.820 0.084 0.000 2.407 191 A HA 0.615 4.934 4.320 -0.000 0.000 0.248 191 A C 0.989 178.551 177.584 -0.036 0.000 1.082 191 A CA 0.776 52.831 52.037 0.031 0.000 0.785 191 A CB 0.433 19.448 19.000 0.024 0.000 1.020 191 A HN 0.171 nan 8.150 nan 0.000 0.489 192 D N -0.454 119.919 120.400 -0.044 0.000 2.470 192 D HA 0.184 4.824 4.640 -0.000 0.000 0.238 192 D C 0.482 176.743 176.300 -0.065 0.000 1.054 192 D CA 1.326 55.280 54.000 -0.077 0.000 0.896 192 D CB 0.540 41.294 40.800 -0.076 0.000 1.118 192 D HN 0.495 nan 8.370 nan 0.000 0.497 193 V N -1.099 118.793 119.914 -0.036 0.000 3.160 193 V HA 0.655 4.775 4.120 -0.000 0.000 0.310 193 V C -0.884 175.211 176.094 0.001 0.000 1.181 193 V CA -1.141 61.154 62.300 -0.009 0.000 1.047 193 V CB 3.035 34.852 31.823 -0.009 0.000 1.068 193 V HN -0.039 nan 8.190 nan 0.000 0.441 194 I N 2.563 123.151 120.570 0.030 0.000 2.607 194 I HA 0.723 4.893 4.170 -0.000 0.000 0.290 194 I C -1.382 174.777 176.117 0.069 0.000 1.129 194 I CA -0.141 61.174 61.300 0.025 0.000 1.042 194 I CB 2.017 40.045 38.000 0.047 0.000 1.242 194 I HN 1.182 nan 8.210 nan 0.000 0.421 195 N N 6.040 124.774 118.700 0.056 0.000 3.387 195 N HA 0.498 5.238 4.740 -0.000 0.000 0.322 195 N C -1.038 174.510 175.510 0.064 0.000 1.588 195 N CA -0.792 52.311 53.050 0.088 0.000 0.778 195 N CB 1.232 39.779 38.487 0.102 0.000 1.883 195 N HN 0.602 nan 8.380 nan 0.000 0.628 196 M N -0.662 118.987 119.600 0.082 0.000 2.340 196 M HA 0.196 4.675 4.480 -0.000 0.000 0.345 196 M C 0.150 176.505 176.300 0.092 0.000 1.008 196 M CA 0.082 55.420 55.300 0.064 0.000 0.987 196 M CB 0.677 33.312 32.600 0.057 0.000 1.598 196 M HN 0.819 nan 8.290 nan 0.000 0.569 197 T N -5.443 109.175 114.554 0.105 0.000 3.009 197 T HA 0.135 4.485 4.350 -0.000 0.000 0.267 197 T C 1.419 176.136 174.700 0.028 0.000 0.942 197 T CA 0.250 62.435 62.100 0.142 0.000 0.883 197 T CB 0.008 69.031 68.868 0.258 0.000 1.192 197 T HN -0.022 nan 8.240 nan 0.000 0.524 198 T N 2.433 116.992 114.554 0.009 0.000 2.746 198 T HA 0.083 4.433 4.350 -0.000 0.000 0.267 198 T C 0.737 175.263 174.700 -0.289 0.000 1.039 198 T CA 0.971 63.063 62.100 -0.014 0.000 1.142 198 T CB -0.210 68.716 68.868 0.097 0.000 0.866 198 T HN 0.278 nan 8.240 nan 0.000 0.444 199 V N 3.578 123.257 119.914 -0.392 0.000 2.472 199 V HA 0.259 4.379 4.120 -0.000 0.000 0.290 199 V C -1.645 174.057 176.094 -0.654 0.000 1.037 199 V CA -1.603 60.346 62.300 -0.586 0.000 0.908 199 V CB 1.767 33.268 31.823 -0.537 0.000 0.985 199 V HN 0.197 nan 8.190 nan 0.000 0.454 200 P HA 0.119 nan 4.420 nan 0.000 0.261 200 P C 0.899 177.838 177.300 -0.601 0.000 1.352 200 P CA 0.077 62.788 63.100 -0.649 0.000 0.891 200 P CB 0.621 32.010 31.700 -0.518 0.000 1.383 201 E N 0.521 120.372 120.200 -0.582 0.000 2.070 201 E HA -0.169 4.181 4.350 -0.000 0.000 0.197 201 E C 1.792 178.035 176.600 -0.594 0.000 1.004 201 E CA 1.267 57.490 56.400 -0.294 0.000 0.805 201 E CB -0.368 29.340 29.700 0.014 0.000 0.744 201 E HN -0.023 nan 8.360 nan 0.000 0.451 202 V N -0.054 119.361 119.914 -0.831 0.000 2.427 202 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 202 V C 2.156 177.794 176.094 -0.760 0.000 1.051 202 V CA 1.576 63.149 62.300 -1.212 0.000 1.048 202 V CB 0.047 31.254 31.823 -1.026 0.000 0.666 202 V HN 0.212 nan 8.190 nan 0.000 0.456 203 V N 0.069 119.624 119.914 -0.599 0.000 2.307 203 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 203 V C 2.407 178.308 176.094 -0.321 0.000 1.045 203 V CA 2.383 64.447 62.300 -0.394 0.000 1.024 203 V CB -0.603 31.000 31.823 -0.366 0.000 0.651 203 V HN 0.504 nan 8.190 nan 0.000 0.449 204 L N 0.149 121.143 121.223 -0.381 0.000 2.141 204 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 204 L C 2.674 179.488 176.870 -0.094 0.000 1.094 204 L CA 1.381 55.997 54.840 -0.375 0.000 0.763 204 L CB -0.735 40.984 42.059 -0.566 0.000 0.908 204 L HN 0.347 nan 8.230 nan 0.000 0.437 205 A N 0.034 122.749 122.820 -0.176 0.000 1.933 205 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 205 A C 2.317 179.877 177.584 -0.041 0.000 1.175 205 A CA 1.900 53.895 52.037 -0.070 0.000 0.628 205 A CB -0.347 18.550 19.000 -0.172 0.000 0.814 205 A HN 0.231 nan 8.150 nan 0.000 0.444 206 K N 0.178 120.509 120.400 -0.115 0.000 2.057 206 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 206 K C 1.879 178.478 176.600 -0.000 0.000 1.049 206 K CA 1.839 58.089 56.287 -0.062 0.000 0.931 206 K CB -0.272 32.172 32.500 -0.093 0.000 0.714 206 K HN 0.579 nan 8.250 nan 0.000 0.440 207 E N -0.907 119.313 120.200 0.033 0.000 2.153 207 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 207 E C 1.349 178.066 176.600 0.196 0.000 0.988 207 E CA 0.935 57.415 56.400 0.133 0.000 0.811 207 E CB -0.044 29.787 29.700 0.219 0.000 0.746 207 E HN 0.437 nan 8.360 nan 0.000 0.466 208 A N -0.160 122.775 122.820 0.191 0.000 2.238 208 A HA 0.213 4.533 4.320 -0.000 0.000 0.208 208 A C 1.588 179.160 177.584 -0.019 0.000 1.177 208 A CA 0.807 52.883 52.037 0.064 0.000 0.804 208 A CB -0.185 18.853 19.000 0.063 0.000 0.823 208 A HN 0.324 nan 8.150 nan 0.000 0.482 209 G N -0.674 108.127 108.800 0.000 0.000 2.160 209 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.251 209 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.251 209 G C 0.045 174.921 174.900 -0.041 0.000 1.008 209 G CA 0.423 45.508 45.100 -0.025 0.000 0.724 209 G HN 0.483 nan 8.290 nan 0.000 0.514 210 I N 0.193 120.747 120.570 -0.026 0.000 2.385 210 I HA 0.251 4.421 4.170 -0.000 0.000 0.294 210 I C 0.967 177.072 176.117 -0.021 0.000 0.988 210 I CA -0.894 60.382 61.300 -0.041 0.000 1.265 210 I CB 1.479 39.483 38.000 0.006 0.000 1.388 210 I HN 0.070 nan 8.210 nan 0.000 0.480 211 C N 6.367 125.597 119.300 -0.116 0.000 2.540 211 C HA 0.142 4.602 4.460 -0.000 0.000 0.377 211 C C -0.030 175.002 174.990 0.069 0.000 1.274 211 C CA -0.082 58.897 59.018 -0.066 0.000 1.718 211 C CB -1.529 26.024 27.740 -0.312 0.000 2.391 211 C HN 0.499 nan 8.230 nan 0.000 0.565 212 Y N 2.913 123.218 120.300 0.009 0.000 2.377 212 Y HA 0.690 5.240 4.550 -0.000 0.000 0.339 212 Y C -0.056 175.940 175.900 0.161 0.000 1.011 212 Y CA -0.469 57.658 58.100 0.046 0.000 1.093 212 Y CB 0.982 39.427 38.460 -0.026 0.000 1.201 212 Y HN 0.749 nan 8.280 nan 0.000 0.455 213 A N 3.506 126.207 122.820 -0.199 0.000 2.539 213 A HA 0.719 5.039 4.320 -0.000 0.000 0.296 213 A C -1.436 176.036 177.584 -0.187 0.000 1.073 213 A CA -0.633 51.429 52.037 0.042 0.000 0.700 213 A CB 1.712 20.756 19.000 0.073 0.000 1.296 213 A HN 0.641 nan 8.150 nan 0.000 0.405 214 S N 0.807 116.533 115.700 0.044 0.000 2.521 214 S HA 0.676 5.146 4.470 -0.000 0.000 0.295 214 S C -1.011 173.581 174.600 -0.014 0.000 1.098 214 S CA -0.452 57.750 58.200 0.004 0.000 0.999 214 S CB 0.474 63.802 63.200 0.213 0.000 1.034 214 S HN 0.530 nan 8.310 nan 0.000 0.483 215 I N 4.220 124.784 120.570 -0.010 0.000 2.310 215 I HA 0.401 4.571 4.170 -0.000 0.000 0.287 215 I C 0.425 176.553 176.117 0.017 0.000 1.073 215 I CA -0.422 60.877 61.300 -0.001 0.000 1.216 215 I CB 0.925 38.924 38.000 -0.002 0.000 1.415 215 I HN 0.702 nan 8.210 nan 0.000 0.480 216 A N 6.936 129.766 122.820 0.016 0.000 2.301 216 A HA 0.688 5.008 4.320 -0.000 0.000 0.298 216 A C -0.389 177.212 177.584 0.030 0.000 1.185 216 A CA -0.447 51.608 52.037 0.030 0.000 0.830 216 A CB 0.835 19.847 19.000 0.020 0.000 1.112 216 A HN 0.658 nan 8.150 nan 0.000 0.508 217 M N 3.710 123.330 119.600 0.033 0.000 2.043 217 M HA 0.597 5.076 4.480 -0.000 0.000 0.322 217 M C -0.011 176.298 176.300 0.014 0.000 0.962 217 M CA -0.701 54.614 55.300 0.024 0.000 0.927 217 M CB 0.727 33.341 32.600 0.022 0.000 1.466 217 M HN 0.834 nan 8.290 nan 0.000 0.412 218 A N 3.364 126.184 122.820 0.000 0.000 2.492 218 A HA 0.458 4.778 4.320 -0.000 0.000 0.254 218 A C 0.952 178.503 177.584 -0.054 0.000 1.091 218 A CA 0.387 52.404 52.037 -0.033 0.000 0.768 218 A CB -0.426 18.535 19.000 -0.065 0.000 1.028 218 A HN 0.992 nan 8.150 nan 0.000 0.498 219 T N -1.240 113.281 114.554 -0.055 0.000 2.985 219 T HA 0.392 4.742 4.350 -0.000 0.000 0.254 219 T C 0.018 174.656 174.700 -0.103 0.000 1.021 219 T CA 0.629 62.693 62.100 -0.060 0.000 0.957 219 T CB -0.464 68.393 68.868 -0.019 0.000 1.047 219 T HN 0.875 nan 8.240 nan 0.000 0.511 220 D N -1.138 119.176 120.400 -0.143 0.000 2.769 220 D HA 0.218 4.858 4.640 -0.000 0.000 0.309 220 D C -1.338 174.847 176.300 -0.192 0.000 1.315 220 D CA -0.918 52.979 54.000 -0.171 0.000 0.780 220 D CB -0.147 40.588 40.800 -0.109 0.000 1.312 220 D HN -0.106 nan 8.370 nan 0.000 0.437 221 Y N 0.326 120.601 120.300 -0.043 0.000 2.746 221 Y HA 0.268 4.818 4.550 -0.000 0.000 0.312 221 Y C 0.685 176.584 175.900 -0.000 0.000 1.117 221 Y CA -0.096 57.999 58.100 -0.007 0.000 1.324 221 Y CB -0.680 37.647 38.460 -0.222 0.000 1.173 221 Y HN 0.668 nan 8.280 nan 0.000 0.529 222 D N -0.105 120.369 120.400 0.124 0.000 3.771 222 D HA -0.372 4.268 4.640 -0.000 0.000 0.145 222 D C 1.031 177.331 176.300 -0.001 0.000 0.892 222 D CA 2.860 56.912 54.000 0.087 0.000 1.080 222 D CB -0.925 40.018 40.800 0.238 0.000 0.498 222 D HN 0.373 nan 8.370 nan 0.000 0.499 223 C N -0.862 118.459 119.300 0.035 0.000 3.722 223 C HA 0.547 5.007 4.460 -0.000 0.000 0.279 223 C C 0.956 175.884 174.990 -0.103 0.000 1.819 223 C CA -0.079 58.903 59.018 -0.060 0.000 1.744 223 C CB -1.364 26.367 27.740 -0.016 0.000 3.247 223 C HN 0.556 nan 8.230 nan 0.000 0.549 231 V N 3.191 122.971 119.914 -0.225 0.000 2.572 231 V HA 0.582 4.701 4.120 -0.000 0.000 0.291 231 V C 0.073 175.871 176.094 -0.494 0.000 1.039 231 V CA 1.071 63.142 62.300 -0.383 0.000 1.055 231 V CB 1.075 32.570 31.823 -0.547 0.000 0.969 231 V HN 1.276 nan 8.190 nan 0.000 0.482 232 S N 4.279 119.754 115.700 -0.374 0.000 2.607 232 S HA 0.465 4.935 4.470 -0.000 0.000 0.273 232 S C 0.353 174.926 174.600 -0.045 0.000 1.148 232 S CA -0.176 57.907 58.200 -0.195 0.000 0.833 232 S CB 1.452 64.605 63.200 -0.078 0.000 1.130 232 S HN 0.485 nan 8.310 nan 0.000 0.470 233 V N 1.353 121.342 119.914 0.125 0.000 2.287 233 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 233 V C 2.140 178.265 176.094 0.052 0.000 1.053 233 V CA 2.424 64.812 62.300 0.146 0.000 1.027 233 V CB -0.861 31.044 31.823 0.138 0.000 0.646 233 V HN 0.919 nan 8.190 nan 0.000 0.447 234 D N -0.393 120.022 120.400 0.025 0.000 2.144 234 D HA -0.193 4.447 4.640 -0.000 0.000 0.199 234 D C 2.307 178.599 176.300 -0.014 0.000 0.984 234 D CA 1.428 55.429 54.000 0.002 0.000 0.834 234 D CB -0.195 40.605 40.800 -0.001 0.000 0.955 234 D HN 0.270 nan 8.370 nan 0.000 0.465 235 R N 1.283 121.766 120.500 -0.028 0.000 2.073 235 R HA -0.098 4.241 4.340 -0.000 0.000 0.234 235 R C 2.194 178.471 176.300 -0.038 0.000 1.134 235 R CA 1.115 57.189 56.100 -0.044 0.000 0.952 235 R CB -0.859 29.396 30.300 -0.075 0.000 0.850 235 R HN -0.007 nan 8.270 nan 0.000 0.433 236 V N 1.021 120.919 119.914 -0.028 0.000 2.261 236 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 236 V C 2.397 178.487 176.094 -0.007 0.000 1.047 236 V CA 2.057 64.354 62.300 -0.004 0.000 1.015 236 V CB -0.522 31.334 31.823 0.055 0.000 0.642 236 V HN 0.314 nan 8.190 nan 0.000 0.446 237 L N -0.281 120.937 121.223 -0.009 0.000 2.131 237 L HA -0.212 4.127 4.340 -0.000 0.000 0.210 237 L C 2.564 179.418 176.870 -0.027 0.000 1.092 237 L CA 1.838 56.661 54.840 -0.029 0.000 0.759 237 L CB -0.633 41.403 42.059 -0.037 0.000 0.903 237 L HN 0.362 nan 8.230 nan 0.000 0.435 238 K N 0.018 120.405 120.400 -0.022 0.000 2.001 238 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 238 K C 2.025 178.612 176.600 -0.022 0.000 1.048 238 K CA 1.889 58.163 56.287 -0.022 0.000 0.932 238 K CB -0.044 32.444 32.500 -0.021 0.000 0.715 238 K HN 0.150 nan 8.250 nan 0.000 0.437 239 T N 1.979 116.518 114.554 -0.026 0.000 2.788 239 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 239 T C 1.794 176.482 174.700 -0.021 0.000 1.044 239 T CA 1.166 63.250 62.100 -0.027 0.000 1.139 239 T CB -0.107 68.738 68.868 -0.038 0.000 0.867 239 T HN 0.153 nan 8.240 nan 0.000 0.454 240 L N 0.621 121.834 121.223 -0.018 0.000 2.056 240 L HA -0.085 4.254 4.340 -0.000 0.000 0.207 240 L C 2.733 179.594 176.870 -0.014 0.000 1.078 240 L CA 1.371 56.203 54.840 -0.013 0.000 0.749 240 L CB -0.455 41.596 42.059 -0.014 0.000 0.901 240 L HN 0.215 nan 8.230 nan 0.000 0.433 241 K N 0.655 121.044 120.400 -0.019 0.000 2.063 241 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 241 K C 1.820 178.413 176.600 -0.013 0.000 1.048 241 K CA 1.816 58.093 56.287 -0.017 0.000 0.928 241 K CB 0.009 32.498 32.500 -0.019 0.000 0.713 241 K HN 0.378 nan 8.250 nan 0.000 0.442 242 E N -0.255 119.937 120.200 -0.013 0.000 2.274 242 E HA -0.088 4.261 4.350 -0.000 0.000 0.194 242 E C 1.151 177.745 176.600 -0.010 0.000 0.996 242 E CA 0.659 57.051 56.400 -0.012 0.000 0.840 242 E CB 0.092 29.784 29.700 -0.013 0.000 0.772 242 E HN 0.369 nan 8.360 nan 0.000 0.491 243 N N -0.211 118.483 118.700 -0.010 0.000 2.171 243 N HA 0.147 4.887 4.740 -0.000 0.000 0.212 243 N C 1.311 176.819 175.510 -0.004 0.000 1.184 243 N CA 0.423 53.468 53.050 -0.007 0.000 0.888 243 N CB 0.751 39.233 38.487 -0.008 0.000 1.038 243 N HN 0.036 nan 8.380 nan 0.000 0.517 244 A N 2.570 125.388 122.820 -0.004 0.000 1.948 244 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 244 A C 2.003 179.587 177.584 -0.001 0.000 1.177 244 A CA 2.111 54.147 52.037 -0.001 0.000 0.636 244 A CB -0.939 18.060 19.000 -0.002 0.000 0.815 244 A HN 0.608 nan 8.150 nan 0.000 0.449 245 N N -0.145 118.553 118.700 -0.003 0.000 2.192 245 N HA -0.237 4.503 4.740 -0.000 0.000 0.188 245 N C 1.458 176.966 175.510 -0.003 0.000 1.013 245 N CA 1.894 54.942 53.050 -0.003 0.000 0.863 245 N CB -0.400 38.085 38.487 -0.004 0.000 0.990 245 N HN 0.583 nan 8.380 nan 0.000 0.430 246 K N 0.104 120.502 120.400 -0.003 0.000 2.026 246 K HA -0.018 4.301 4.320 -0.000 0.000 0.208 246 K C 2.338 178.937 176.600 -0.002 0.000 1.048 246 K CA 1.438 57.724 56.287 -0.003 0.000 0.929 246 K CB -0.336 32.162 32.500 -0.003 0.000 0.713 246 K HN 0.359 nan 8.250 nan 0.000 0.439 247 A N 1.826 124.646 122.820 0.001 0.000 1.933 247 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 247 A C 2.073 179.656 177.584 -0.002 0.000 1.175 247 A CA 1.607 53.644 52.037 0.001 0.000 0.628 247 A CB -0.360 18.643 19.000 0.006 0.000 0.814 247 A HN 0.234 nan 8.150 nan 0.000 0.444 248 K N -0.196 120.203 120.400 -0.002 0.000 2.026 248 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 248 K C 2.236 178.833 176.600 -0.005 0.000 1.048 248 K CA 1.640 57.925 56.287 -0.003 0.000 0.929 248 K CB -0.209 32.289 32.500 -0.003 0.000 0.713 248 K HN 0.417 nan 8.250 nan 0.000 0.439 249 S N 1.286 116.984 115.700 -0.004 0.000 2.368 249 S HA -0.152 4.317 4.470 -0.000 0.000 0.225 249 S C 1.744 176.341 174.600 -0.005 0.000 1.030 249 S CA 1.176 59.373 58.200 -0.005 0.000 0.999 249 S CB -0.303 62.895 63.200 -0.004 0.000 0.844 249 S HN 0.283 nan 8.310 nan 0.000 0.459 250 L N 1.733 122.953 121.223 -0.005 0.000 2.046 250 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 250 L C 1.966 178.833 176.870 -0.006 0.000 1.077 250 L CA 1.592 56.430 54.840 -0.004 0.000 0.747 250 L CB -0.626 41.431 42.059 -0.003 0.000 0.896 250 L HN 0.278 nan 8.230 nan 0.000 0.432 251 L N -1.428 119.789 121.223 -0.009 0.000 2.027 251 L HA -0.232 4.108 4.340 -0.000 0.000 0.206 251 L C 2.517 179.378 176.870 -0.016 0.000 1.074 251 L CA 1.298 56.128 54.840 -0.015 0.000 0.745 251 L CB -0.506 41.542 42.059 -0.017 0.000 0.898 251 L HN 0.279 nan 8.230 nan 0.000 0.433 252 L N -0.827 120.388 121.223 -0.013 0.000 2.079 252 L HA -0.227 4.112 4.340 -0.000 0.000 0.210 252 L C 2.475 179.339 176.870 -0.010 0.000 1.081 252 L CA 1.588 56.421 54.840 -0.012 0.000 0.752 252 L CB -0.693 41.360 42.059 -0.009 0.000 0.896 252 L HN 0.320 nan 8.230 nan 0.000 0.433 253 T N -2.296 112.255 114.554 -0.006 0.000 2.937 253 T HA -0.085 4.265 4.350 -0.000 0.000 0.260 253 T C 1.882 176.582 174.700 0.000 0.000 1.051 253 T CA 1.354 63.452 62.100 -0.003 0.000 1.141 253 T CB -0.038 68.830 68.868 -0.001 0.000 0.879 253 T HN 0.275 nan 8.240 nan 0.000 0.459 254 T N 2.433 116.987 114.554 -0.001 0.000 2.701 254 T HA 0.087 4.437 4.350 -0.000 0.000 0.263 254 T C 2.006 176.704 174.700 -0.003 0.000 1.040 254 T CA 0.785 62.888 62.100 0.005 0.000 1.147 254 T CB -0.418 68.453 68.868 0.005 0.000 0.865 254 T HN 0.263 nan 8.240 nan 0.000 0.426 255 I N 1.489 122.044 120.570 -0.024 0.000 2.194 255 I HA -0.168 4.002 4.170 -0.000 0.000 0.246 255 I C -0.776 175.320 176.117 -0.035 0.000 1.093 255 I CA 1.451 62.722 61.300 -0.049 0.000 1.355 255 I CB -1.171 36.795 38.000 -0.057 0.000 1.046 255 I HN 0.215 nan 8.210 nan 0.000 0.413 256 P HA -0.187 nan 4.420 nan 0.000 0.218 256 P C 1.488 178.796 177.300 0.013 0.000 1.149 256 P CA 1.139 64.236 63.100 -0.005 0.000 0.817 256 P CB 0.044 31.743 31.700 -0.002 0.000 0.785 257 Q N -0.365 119.448 119.800 0.022 0.000 2.167 257 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 257 Q C 1.860 177.915 176.000 0.092 0.000 0.970 257 Q CA 1.374 57.205 55.803 0.047 0.000 0.855 257 Q CB -0.962 27.803 28.738 0.045 0.000 0.911 257 Q HN 0.216 nan 8.270 nan 0.000 0.438 258 I N -0.966 119.654 120.570 0.082 0.000 2.439 258 I HA -0.087 4.083 4.170 -0.000 0.000 0.251 258 I C 1.852 178.057 176.117 0.147 0.000 1.139 258 I CA 0.967 62.360 61.300 0.155 0.000 1.438 258 I CB -0.404 37.526 38.000 -0.117 0.000 1.085 258 I HN 0.271 nan 8.210 nan 0.000 0.427 259 G N 0.141 108.962 108.800 0.035 0.000 2.776 259 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.209 259 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.209 259 G C 1.305 176.253 174.900 0.079 0.000 1.145 259 G CA 0.805 45.927 45.100 0.035 0.000 0.791 259 G HN 0.510 nan 8.290 nan 0.000 0.530 260 S N -0.781 114.980 115.700 0.102 0.000 2.629 260 S HA 0.212 4.682 4.470 -0.000 0.000 0.236 260 S C 0.784 175.436 174.600 0.087 0.000 1.010 260 S CA 0.274 58.521 58.200 0.078 0.000 0.981 260 S CB 0.265 63.494 63.200 0.048 0.000 0.919 260 S HN 0.289 nan 8.310 nan 0.000 0.514 261 T N -0.264 114.384 114.554 0.157 0.000 2.952 261 T HA 0.676 5.026 4.350 -0.000 0.000 0.286 261 T C -0.826 173.920 174.700 0.078 0.000 1.024 261 T CA -0.605 61.531 62.100 0.060 0.000 1.029 261 T CB 1.691 70.546 68.868 -0.022 0.000 1.094 261 T HN 0.070 nan 8.240 nan 0.000 0.515 262 E N -0.011 120.118 120.200 -0.119 0.000 2.174 262 E HA 0.406 4.755 4.350 -0.000 0.000 0.282 262 E C -1.317 175.166 176.600 -0.194 0.000 0.992 262 E CA -0.764 55.614 56.400 -0.036 0.000 0.803 262 E CB 0.559 30.235 29.700 -0.040 0.000 1.090 262 E HN 0.765 nan 8.360 nan 0.000 0.396 263 W N 2.735 124.081 121.300 0.077 0.000 2.499 263 W HA 0.157 4.817 4.660 -0.000 0.000 0.362 263 W C 1.700 178.260 176.519 0.067 0.000 0.945 263 W CA 0.290 57.691 57.345 0.093 0.000 1.721 263 W CB -0.172 29.384 29.460 0.161 0.000 1.156 263 W HN 0.648 nan 8.180 nan 0.000 0.547 264 S N -0.087 115.743 115.700 0.216 0.000 2.374 264 S HA -0.321 4.149 4.470 -0.000 0.000 0.227 264 S C 1.607 176.288 174.600 0.136 0.000 1.037 264 S CA 1.983 60.268 58.200 0.142 0.000 1.024 264 S CB -0.317 62.928 63.200 0.075 0.000 0.861 264 S HN 0.472 nan 8.310 nan 0.000 0.456 265 E N 0.570 120.841 120.200 0.119 0.000 2.122 265 E HA -0.044 4.306 4.350 -0.000 0.000 0.190 265 E C 1.899 178.605 176.600 0.177 0.000 0.977 265 E CA 1.108 57.590 56.400 0.137 0.000 0.820 265 E CB -0.188 29.558 29.700 0.077 0.000 0.770 265 E HN 0.606 nan 8.360 nan 0.000 0.462 266 T N 1.498 116.152 114.554 0.168 0.000 2.720 266 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 266 T C 1.800 176.612 174.700 0.188 0.000 1.037 266 T CA 1.070 63.286 62.100 0.194 0.000 1.144 266 T CB -0.130 68.922 68.868 0.307 0.000 0.864 266 T HN 0.155 nan 8.240 nan 0.000 0.444 267 L N -0.051 121.291 121.223 0.200 0.000 2.217 267 L HA -0.029 4.311 4.340 -0.000 0.000 0.211 267 L C 2.513 179.453 176.870 0.117 0.000 1.107 267 L CA 1.070 55.978 54.840 0.112 0.000 0.783 267 L CB -0.491 41.621 42.059 0.087 0.000 0.919 267 L HN 0.321 nan 8.230 nan 0.000 0.442 268 H N 0.457 119.564 119.070 0.061 0.000 2.389 268 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 268 H C 1.951 177.313 175.328 0.058 0.000 1.081 268 H CA 1.920 57.998 56.048 0.051 0.000 1.345 268 H CB 0.007 29.801 29.762 0.054 0.000 1.393 268 H HN 0.319 nan 8.280 nan 0.000 0.520 269 N N -0.519 118.169 118.700 -0.020 0.000 2.216 269 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 269 N C 1.764 177.250 175.510 -0.039 0.000 1.017 269 N CA 0.830 53.843 53.050 -0.063 0.000 0.861 269 N CB 0.114 38.618 38.487 0.029 0.000 0.986 269 N HN 0.268 nan 8.380 nan 0.000 0.428 270 L N 1.349 122.569 121.223 -0.004 0.000 2.056 270 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 270 L C 2.547 179.400 176.870 -0.029 0.000 1.078 270 L CA 1.072 55.910 54.840 -0.003 0.000 0.749 270 L CB -0.271 41.791 42.059 0.004 0.000 0.901 270 L HN 0.175 nan 8.230 nan 0.000 0.433 271 K N 0.574 120.945 120.400 -0.050 0.000 2.026 271 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 271 K C 1.726 178.264 176.600 -0.104 0.000 1.048 271 K CA 1.952 58.197 56.287 -0.070 0.000 0.929 271 K CB -0.104 32.365 32.500 -0.051 0.000 0.713 271 K HN 0.404 nan 8.250 nan 0.000 0.439 272 N N 0.316 118.940 118.700 -0.126 0.000 2.120 272 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 272 N C 1.963 177.541 175.510 0.113 0.000 1.024 272 N CA 1.372 54.401 53.050 -0.036 0.000 0.852 272 N CB -0.088 38.399 38.487 -0.001 0.000 1.003 272 N HN 0.243 nan 8.380 nan 0.000 0.424 273 M N 1.007 120.649 119.600 0.070 0.000 2.159 273 M HA -0.104 4.375 4.480 -0.000 0.000 0.263 273 M C 2.064 178.392 176.300 0.047 0.000 1.063 273 M CA 1.299 56.652 55.300 0.088 0.000 1.110 273 M CB 0.016 32.641 32.600 0.042 0.000 1.374 273 M HN 0.176 nan 8.290 nan 0.000 0.411 274 A N -0.094 122.722 122.820 -0.006 0.000 1.873 274 A HA -0.244 4.076 4.320 -0.000 0.000 0.215 274 A C 2.021 179.563 177.584 -0.071 0.000 1.186 274 A CA 1.869 53.890 52.037 -0.027 0.000 0.616 274 A CB -0.950 18.040 19.000 -0.016 0.000 0.823 274 A HN 0.717 nan 8.150 nan 0.000 0.442 275 Q N -1.389 118.325 119.800 -0.143 0.000 2.050 275 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 275 Q C 1.310 177.139 176.000 -0.285 0.000 0.980 275 Q CA 1.765 57.406 55.803 -0.269 0.000 0.840 275 Q CB -0.220 28.231 28.738 -0.478 0.000 0.898 275 Q HN 0.591 nan 8.270 nan 0.000 0.424 276 F N 0.165 120.096 119.950 -0.033 0.000 2.802 276 F HA 0.059 4.586 4.527 -0.000 0.000 0.300 276 F C 1.637 177.415 175.800 -0.037 0.000 1.168 276 F CA 0.369 58.352 58.000 -0.029 0.000 1.433 276 F CB 0.354 39.339 39.000 -0.026 0.000 1.115 276 F HN -0.029 nan 8.300 nan 0.000 0.582 277 S N -0.679 115.054 115.700 0.055 0.000 2.572 277 S HA 0.201 4.670 4.470 -0.000 0.000 0.228 277 S C 0.334 174.866 174.600 -0.114 0.000 0.963 277 S CA -0.060 58.139 58.200 -0.002 0.000 0.939 277 S CB 0.067 63.249 63.200 -0.030 0.000 0.804 277 S HN -0.104 nan 8.310 nan 0.000 0.480 278 V N 2.792 122.634 119.914 -0.120 0.000 2.370 278 V HA 0.379 4.499 4.120 -0.000 0.000 0.283 278 V C -0.273 175.792 176.094 -0.047 0.000 1.023 278 V CA -0.633 61.553 62.300 -0.191 0.000 0.857 278 V CB 1.404 33.121 31.823 -0.177 0.000 0.985 278 V HN 0.314 nan 8.190 nan 0.000 0.443 279 L N 6.219 127.419 121.223 -0.038 0.000 2.283 279 L HA 0.429 4.768 4.340 -0.000 0.000 0.287 279 L C -0.171 176.724 176.870 0.041 0.000 1.073 279 L CA -0.188 54.670 54.840 0.029 0.000 0.822 279 L CB 0.633 42.725 42.059 0.056 0.000 1.186 279 L HN 0.450 nan 8.230 nan 0.000 0.436 280 L N 4.536 125.789 121.223 0.050 0.000 2.397 280 L HA 0.336 4.676 4.340 -0.000 0.000 0.271 280 L C -1.322 175.578 176.870 0.050 0.000 1.148 280 L CA -1.723 53.150 54.840 0.055 0.000 0.825 280 L CB -0.209 41.881 42.059 0.050 0.000 1.117 280 L HN 0.439 nan 8.230 nan 0.000 0.456 281 P HA 0.000 nan 4.420 nan 0.000 0.216 281 P CA 0.000 63.124 63.100 0.041 0.000 0.800 281 P CB 0.000 31.723 31.700 0.038 0.000 0.726