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 3cwu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYTLNWQPPY DWSWMLGFLA ARAVSSVETV ADSYYARSLA VGEYRGVVTA DATA SEQUENCE IPDIARHTLH INLSAGLEPV AAECLAKMSR LFDLQCNPQI VNGALGRLGA DATA SEQUENCE ARPGLRLPGC VDAFEQGVRA ILGQLVSVAM AAKLTARVAQ LYGERLDDFP DATA SEQUENCE EYICFPTPQR LAAADPQALK ALGMPLKRAE ALIHLANAAL EGTLPMTIPG DATA SEQUENCE DVEQAMKTLQ TFPGIGRWTA NYFALRGWQA KDVFLPDDYL IKQRFPGMTP DATA SEQUENCE AQIRRYAERW KPWRSYALLH IWYTEGWQPD EA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.276 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.238 55.300 -0.103 0.000 0.988 1 M CB 0.000 32.507 32.600 -0.155 0.000 1.302 2 Y N 2.320 122.660 120.300 0.066 0.000 2.550 2 Y HA 0.371 4.921 4.550 -0.000 0.000 0.343 2 Y C 1.154 177.125 175.900 0.118 0.000 1.245 2 Y CA 0.828 58.974 58.100 0.076 0.000 1.462 2 Y CB 0.205 38.703 38.460 0.063 0.000 1.340 2 Y HN 0.439 nan 8.280 nan 0.000 0.604 3 T N 1.351 116.063 114.554 0.264 0.000 2.933 3 T HA 0.782 5.132 4.350 -0.000 0.000 0.305 3 T C -1.252 173.504 174.700 0.094 0.000 1.092 3 T CA -0.967 61.224 62.100 0.151 0.000 1.008 3 T CB 0.904 69.862 68.868 0.151 0.000 1.102 3 T HN 0.527 nan 8.240 nan 0.000 0.469 4 L N 2.270 123.522 121.223 0.049 0.000 2.370 4 L HA 0.589 4.929 4.340 -0.000 0.000 0.266 4 L C -0.224 176.682 176.870 0.060 0.000 1.002 4 L CA -1.105 53.784 54.840 0.082 0.000 0.818 4 L CB 2.275 44.418 42.059 0.140 0.000 1.325 4 L HN 0.698 nan 8.230 nan 0.000 0.418 5 N N 0.732 119.468 118.700 0.061 0.000 2.492 5 N HA 0.599 5.338 4.740 -0.000 0.000 0.289 5 N C -1.358 174.247 175.510 0.158 0.000 1.133 5 N CA -0.353 52.704 53.050 0.011 0.000 0.961 5 N CB 1.265 39.734 38.487 -0.029 0.000 1.186 5 N HN 0.472 nan 8.380 nan 0.000 0.493 6 W N 0.218 121.569 121.300 0.085 0.000 3.029 6 W HA 0.490 5.150 4.660 -0.000 0.000 0.339 6 W C -1.373 175.152 176.519 0.009 0.000 1.198 6 W CA -0.987 56.420 57.345 0.104 0.000 1.148 6 W CB 0.621 30.229 29.460 0.246 0.000 1.451 6 W HN 0.302 nan 8.180 nan 0.000 0.564 7 Q N 2.539 122.588 119.800 0.415 0.000 2.307 7 Q HA 0.463 4.803 4.340 -0.000 0.000 0.262 7 Q C -2.376 173.842 176.000 0.363 0.000 0.961 7 Q CA -2.015 53.888 55.803 0.167 0.000 0.882 7 Q CB 1.875 30.634 28.738 0.036 0.000 1.264 7 Q HN 0.163 nan 8.270 nan 0.000 0.446 8 P HA 0.114 nan 4.420 nan 0.000 0.269 8 P C -2.537 174.835 177.300 0.121 0.000 1.209 8 P CA -0.753 62.527 63.100 0.299 0.000 0.776 8 P CB 0.384 32.228 31.700 0.240 0.000 0.876 9 P HA 0.209 nan 4.420 nan 0.000 0.282 9 P C -1.636 175.711 177.300 0.078 0.000 1.259 9 P CA -0.191 62.992 63.100 0.137 0.000 0.826 9 P CB 0.727 32.459 31.700 0.054 0.000 1.064 10 Y N 0.723 120.995 120.300 -0.046 0.000 2.333 10 Y HA 0.208 4.757 4.550 -0.000 0.000 0.324 10 Y C -0.393 175.284 175.900 -0.372 0.000 1.033 10 Y CA -1.077 56.766 58.100 -0.428 0.000 1.224 10 Y CB 0.850 38.693 38.460 -1.027 0.000 1.120 10 Y HN 0.266 nan 8.280 nan 0.000 0.457 11 D N 4.931 125.268 120.400 -0.105 0.000 2.455 11 D HA -0.026 4.614 4.640 -0.000 0.000 0.234 11 D C 0.354 176.744 176.300 0.149 0.000 1.224 11 D CA 0.272 54.312 54.000 0.065 0.000 0.999 11 D CB 0.152 40.975 40.800 0.039 0.000 1.072 11 D HN 0.763 nan 8.370 nan 0.000 0.514 12 W N 1.595 123.024 121.300 0.214 0.000 2.436 12 W HA -0.104 4.556 4.660 -0.000 0.000 0.284 12 W C 2.552 179.121 176.519 0.083 0.000 1.225 12 W CA 0.053 57.450 57.345 0.086 0.000 1.271 12 W CB 0.076 29.456 29.460 -0.133 0.000 1.114 12 W HN 0.292 nan 8.180 nan 0.000 0.559 13 S N -0.713 115.176 115.700 0.314 0.000 2.368 13 S HA -0.236 4.233 4.470 -0.000 0.000 0.224 13 S C 1.272 175.970 174.600 0.163 0.000 1.029 13 S CA 1.434 59.760 58.200 0.211 0.000 0.988 13 S CB -0.875 62.436 63.200 0.185 0.000 0.838 13 S HN 0.480 nan 8.310 nan 0.000 0.462 14 W N 1.997 123.335 121.300 0.064 0.000 2.355 14 W HA -0.160 4.500 4.660 -0.000 0.000 0.309 14 W C 2.208 178.733 176.519 0.010 0.000 1.206 14 W CA 1.725 59.071 57.345 0.002 0.000 1.284 14 W CB -0.462 28.941 29.460 -0.095 0.000 1.145 14 W HN 0.253 nan 8.180 nan 0.000 0.502 15 M N 0.550 120.110 119.600 -0.067 0.000 2.067 15 M HA -0.140 4.339 4.480 -0.000 0.000 0.260 15 M C 2.058 178.288 176.300 -0.116 0.000 1.069 15 M CA 2.002 57.158 55.300 -0.239 0.000 1.117 15 M CB -1.244 31.398 32.600 0.071 0.000 1.334 15 M HN 0.130 nan 8.290 nan 0.000 0.407 16 L N -0.558 120.720 121.223 0.092 0.000 2.131 16 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 16 L C 2.414 179.300 176.870 0.026 0.000 1.092 16 L CA 1.192 56.113 54.840 0.134 0.000 0.759 16 L CB -1.442 40.721 42.059 0.174 0.000 0.903 16 L HN 0.569 nan 8.230 nan 0.000 0.435 17 G N -0.339 108.422 108.800 -0.065 0.000 2.414 17 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.215 17 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.215 17 G C 1.441 176.248 174.900 -0.154 0.000 1.188 17 G CA 0.610 45.653 45.100 -0.095 0.000 0.783 17 G HN 0.286 nan 8.290 nan 0.000 0.537 18 F N 1.486 121.122 119.950 -0.524 0.000 2.043 18 F HA -0.102 4.425 4.527 -0.000 0.000 0.297 18 F C 2.483 178.129 175.800 -0.255 0.000 1.121 18 F CA 1.567 59.263 58.000 -0.508 0.000 1.199 18 F CB -0.468 37.931 39.000 -1.002 0.000 0.968 18 F HN 0.044 nan 8.300 nan 0.000 0.478 19 L N -0.077 121.230 121.223 0.141 0.000 2.127 19 L HA -0.242 4.098 4.340 -0.000 0.000 0.211 19 L C 2.686 179.588 176.870 0.053 0.000 1.089 19 L CA 1.166 56.086 54.840 0.133 0.000 0.757 19 L CB -1.097 41.037 42.059 0.125 0.000 0.899 19 L HN 0.342 nan 8.230 nan 0.000 0.434 20 A N -0.337 122.490 122.820 0.012 0.000 2.014 20 A HA 0.023 4.342 4.320 -0.000 0.000 0.218 20 A C 2.400 179.946 177.584 -0.063 0.000 1.163 20 A CA 1.181 53.217 52.037 -0.001 0.000 0.652 20 A CB -0.435 18.563 19.000 -0.005 0.000 0.808 20 A HN 0.364 nan 8.150 nan 0.000 0.449 21 A N -0.559 122.176 122.820 -0.142 0.000 2.209 21 A HA 0.044 4.364 4.320 -0.000 0.000 0.212 21 A C 1.870 179.350 177.584 -0.172 0.000 1.158 21 A CA 0.988 52.924 52.037 -0.167 0.000 0.742 21 A CB -0.209 18.650 19.000 -0.235 0.000 0.790 21 A HN 0.532 nan 8.150 nan 0.000 0.472 22 R N -1.189 119.217 120.500 -0.157 0.000 2.531 22 R HA 0.362 4.702 4.340 -0.000 0.000 0.316 22 R C 0.568 176.860 176.300 -0.013 0.000 0.955 22 R CA 0.340 56.377 56.100 -0.104 0.000 1.120 22 R CB 0.303 30.509 30.300 -0.158 0.000 1.361 22 R HN 0.315 nan 8.270 nan 0.000 0.534 23 A N 1.400 124.227 122.820 0.012 0.000 2.555 23 A HA 0.199 4.519 4.320 -0.000 0.000 0.233 23 A C 0.282 177.895 177.584 0.048 0.000 1.060 23 A CA 0.292 52.364 52.037 0.058 0.000 0.759 23 A CB 0.365 19.393 19.000 0.046 0.000 0.995 23 A HN 0.029 nan 8.150 nan 0.000 0.506 24 V N 2.633 122.593 119.914 0.076 0.000 2.417 24 V HA 0.236 4.356 4.120 -0.000 0.000 0.291 24 V C 0.382 176.517 176.094 0.068 0.000 1.024 24 V CA -0.524 61.827 62.300 0.084 0.000 0.861 24 V CB 1.591 33.501 31.823 0.145 0.000 0.985 24 V HN 0.955 nan 8.190 nan 0.000 0.436 25 S N 4.014 119.738 115.700 0.040 0.000 2.811 25 S HA 0.096 4.566 4.470 -0.000 0.000 0.325 25 S C 1.075 175.687 174.600 0.020 0.000 1.224 25 S CA 0.477 58.686 58.200 0.014 0.000 1.125 25 S CB -0.136 63.065 63.200 0.001 0.000 0.867 25 S HN 1.809 nan 8.310 nan 0.000 0.512 26 S N 0.282 115.976 115.700 -0.009 0.000 2.857 26 S HA -0.194 4.275 4.470 -0.000 0.000 0.268 26 S C 0.591 175.261 174.600 0.116 0.000 1.297 26 S CA 0.781 58.964 58.200 -0.028 0.000 1.280 26 S CB -2.191 60.996 63.200 -0.022 0.000 1.562 26 S HN 0.639 nan 8.310 nan 0.000 0.661 27 V N 0.695 120.711 119.914 0.170 0.000 3.151 27 V HA 0.381 4.501 4.120 -0.000 0.000 0.241 27 V C 0.921 177.162 176.094 0.244 0.000 1.173 27 V CA 1.065 63.519 62.300 0.257 0.000 1.154 27 V CB 0.268 32.237 31.823 0.243 0.000 0.898 27 V HN 0.649 nan 8.190 nan 0.000 0.473 28 E N -0.361 119.929 120.200 0.150 0.000 2.299 28 E HA 0.629 4.979 4.350 -0.000 0.000 0.265 28 E C -1.153 175.455 176.600 0.014 0.000 0.911 28 E CA -0.417 55.996 56.400 0.022 0.000 0.789 28 E CB 2.266 31.962 29.700 -0.007 0.000 1.246 28 E HN 0.033 nan 8.360 nan 0.000 0.427 29 T N 1.104 115.597 114.554 -0.102 0.000 3.050 29 T HA 0.299 4.649 4.350 -0.000 0.000 0.310 29 T C -1.086 173.499 174.700 -0.191 0.000 0.978 29 T CA -0.517 61.547 62.100 -0.059 0.000 1.013 29 T CB 0.880 69.809 68.868 0.102 0.000 1.000 29 T HN 0.152 nan 8.240 nan 0.000 0.447 30 V N 2.801 122.625 119.914 -0.149 0.000 2.417 30 V HA 0.921 5.041 4.120 -0.000 0.000 0.291 30 V C 0.241 176.181 176.094 -0.258 0.000 1.024 30 V CA -0.666 61.544 62.300 -0.151 0.000 0.861 30 V CB 1.353 33.199 31.823 0.038 0.000 0.985 30 V HN 1.026 nan 8.190 nan 0.000 0.436 31 A N 2.911 125.447 122.820 -0.474 0.000 2.387 31 A HA 0.658 4.978 4.320 -0.000 0.000 0.298 31 A C 0.911 178.361 177.584 -0.223 0.000 1.165 31 A CA -0.090 51.691 52.037 -0.428 0.000 0.814 31 A CB 1.118 19.638 19.000 -0.799 0.000 1.357 31 A HN 0.804 nan 8.150 nan 0.000 0.443 32 D N -0.550 119.787 120.400 -0.106 0.000 2.264 32 D HA -0.121 4.519 4.640 -0.000 0.000 0.208 32 D C 1.081 177.374 176.300 -0.012 0.000 0.966 32 D CA 1.800 55.785 54.000 -0.025 0.000 0.864 32 D CB -0.114 40.692 40.800 0.009 0.000 0.933 32 D HN 0.440 nan 8.370 nan 0.000 0.499 33 S N -1.648 114.048 115.700 -0.007 0.000 2.701 33 S HA 0.301 4.771 4.470 -0.000 0.000 0.242 33 S C 0.001 174.673 174.600 0.120 0.000 1.025 33 S CA -0.788 57.436 58.200 0.040 0.000 1.016 33 S CB -0.444 62.810 63.200 0.091 0.000 0.977 33 S HN 0.508 nan 8.310 nan 0.000 0.546 34 Y N -2.164 118.117 120.300 -0.031 0.000 2.687 34 Y HA 0.682 5.232 4.550 -0.000 0.000 0.338 34 Y C -1.892 174.080 175.900 0.120 0.000 1.189 34 Y CA -2.074 56.021 58.100 -0.008 0.000 1.097 34 Y CB 0.268 38.717 38.460 -0.017 0.000 1.342 34 Y HN 0.049 nan 8.280 nan 0.000 0.461 35 Y N 2.119 122.525 120.300 0.176 0.000 2.446 35 Y HA 0.914 5.464 4.550 -0.000 0.000 0.345 35 Y C -1.188 174.894 175.900 0.305 0.000 0.984 35 Y CA -0.702 57.506 58.100 0.179 0.000 1.058 35 Y CB 1.926 40.588 38.460 0.338 0.000 1.220 35 Y HN 1.111 nan 8.280 nan 0.000 0.455 36 A N 6.694 129.330 122.820 -0.306 0.000 2.488 36 A HA 0.887 5.207 4.320 -0.000 0.000 0.298 36 A C -1.429 175.940 177.584 -0.357 0.000 1.044 36 A CA -0.863 51.083 52.037 -0.150 0.000 0.693 36 A CB 1.575 20.648 19.000 0.123 0.000 1.272 36 A HN 0.963 nan 8.150 nan 0.000 0.402 37 R N -0.046 120.276 120.500 -0.297 0.000 2.733 37 R HA 0.732 5.072 4.340 -0.000 0.000 0.272 37 R C -0.457 175.662 176.300 -0.302 0.000 1.029 37 R CA -0.102 55.846 56.100 -0.254 0.000 0.888 37 R CB 0.825 31.055 30.300 -0.117 0.000 1.251 37 R HN 0.972 nan 8.270 nan 0.000 0.464 38 S N 0.740 116.323 115.700 -0.195 0.000 2.614 38 S HA 0.620 5.089 4.470 -0.000 0.000 0.265 38 S C -0.237 174.376 174.600 0.020 0.000 1.303 38 S CA -0.610 57.531 58.200 -0.098 0.000 1.000 38 S CB 1.022 64.272 63.200 0.083 0.000 0.935 38 S HN 0.548 nan 8.310 nan 0.000 0.551 39 L N 0.152 121.411 121.223 0.060 0.000 2.592 39 L HA 0.726 5.066 4.340 -0.000 0.000 0.258 39 L C -1.037 175.902 176.870 0.115 0.000 0.926 39 L CA -0.317 54.577 54.840 0.090 0.000 0.885 39 L CB 1.417 43.517 42.059 0.069 0.000 1.380 39 L HN 1.164 nan 8.230 nan 0.000 0.415 40 A N 3.437 126.336 122.820 0.132 0.000 2.401 40 A HA 0.906 5.226 4.320 -0.000 0.000 0.310 40 A C -1.468 176.198 177.584 0.136 0.000 1.075 40 A CA -0.492 51.630 52.037 0.140 0.000 0.746 40 A CB 2.064 21.153 19.000 0.148 0.000 1.277 40 A HN 0.734 nan 8.150 nan 0.000 0.425 41 V N 2.545 122.549 119.914 0.151 0.000 2.658 41 V HA 0.583 4.703 4.120 -0.000 0.000 0.259 41 V C 0.784 176.975 176.094 0.161 0.000 0.933 41 V CA 0.400 62.791 62.300 0.152 0.000 0.871 41 V CB -0.216 31.703 31.823 0.159 0.000 1.062 41 V HN 2.353 nan 8.190 nan 0.000 0.479 42 G N 3.309 112.167 108.800 0.098 0.000 2.514 42 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.265 42 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.265 42 G C 0.478 175.371 174.900 -0.012 0.000 1.150 42 G CA 0.437 45.558 45.100 0.035 0.000 0.959 42 G HN 0.459 nan 8.290 nan 0.000 0.556 43 E N 0.305 120.417 120.200 -0.147 0.000 2.478 43 E HA 0.171 4.521 4.350 -0.000 0.000 0.194 43 E C 0.322 176.841 176.600 -0.134 0.000 1.045 43 E CA 0.247 56.548 56.400 -0.165 0.000 0.868 43 E CB 0.028 29.582 29.700 -0.243 0.000 0.885 43 E HN 0.411 nan 8.360 nan 0.000 0.505 44 Y N 1.045 121.372 120.300 0.045 0.000 2.346 44 Y HA 0.291 4.841 4.550 -0.000 0.000 0.330 44 Y C 0.870 176.805 175.900 0.058 0.000 1.178 44 Y CA 0.089 58.217 58.100 0.047 0.000 1.331 44 Y CB 0.675 39.161 38.460 0.044 0.000 1.253 44 Y HN -0.205 nan 8.280 nan 0.000 0.529 45 R N 0.407 121.052 120.500 0.242 0.000 2.728 45 R HA 0.768 5.108 4.340 -0.000 0.000 0.274 45 R C -0.502 175.892 176.300 0.156 0.000 1.030 45 R CA -0.715 55.487 56.100 0.169 0.000 0.876 45 R CB 1.897 32.281 30.300 0.141 0.000 1.259 45 R HN 0.853 nan 8.270 nan 0.000 0.468 46 G N -0.200 108.690 108.800 0.150 0.000 2.455 46 G HA2 0.345 4.305 3.960 -0.000 0.000 0.223 46 G HA3 0.345 4.305 3.960 -0.000 0.000 0.223 46 G C -1.917 173.053 174.900 0.118 0.000 1.226 46 G CA -0.501 44.717 45.100 0.196 0.000 0.948 46 G HN 0.355 nan 8.290 nan 0.000 0.478 47 V N -0.056 119.896 119.914 0.063 0.000 2.680 47 V HA 0.722 4.842 4.120 -0.000 0.000 0.309 47 V C -0.277 175.761 176.094 -0.093 0.000 1.052 47 V CA -0.706 61.492 62.300 -0.168 0.000 0.908 47 V CB 1.732 33.258 31.823 -0.495 0.000 1.001 47 V HN 0.730 nan 8.190 nan 0.000 0.431 48 V N 2.721 122.581 119.914 -0.089 0.000 2.448 48 V HA 0.564 4.684 4.120 -0.000 0.000 0.295 48 V C 0.011 176.118 176.094 0.022 0.000 1.025 48 V CA -0.251 62.057 62.300 0.013 0.000 0.859 48 V CB 2.028 33.899 31.823 0.080 0.000 0.988 48 V HN 0.963 nan 8.190 nan 0.000 0.431 49 T N 4.169 118.755 114.554 0.053 0.000 2.812 49 T HA 0.727 5.076 4.350 -0.000 0.000 0.282 49 T C -0.241 174.544 174.700 0.142 0.000 0.990 49 T CA -0.314 61.830 62.100 0.074 0.000 0.960 49 T CB 1.568 70.411 68.868 -0.042 0.000 0.948 49 T HN 0.904 nan 8.240 nan 0.000 0.438 50 A N 3.992 126.947 122.820 0.225 0.000 2.318 50 A HA 0.842 5.162 4.320 -0.000 0.000 0.317 50 A C -0.646 176.975 177.584 0.060 0.000 1.159 50 A CA -0.687 51.450 52.037 0.166 0.000 0.799 50 A CB 0.422 19.579 19.000 0.262 0.000 1.194 50 A HN 0.860 nan 8.150 nan 0.000 0.479 51 I N 3.826 124.381 120.570 -0.024 0.000 2.439 51 I HA 0.327 4.497 4.170 -0.000 0.000 0.285 51 I C -2.601 173.385 176.117 -0.219 0.000 1.021 51 I CA -2.145 59.108 61.300 -0.079 0.000 1.091 51 I CB 2.482 40.488 38.000 0.009 0.000 1.242 51 I HN 0.375 nan 8.210 nan 0.000 0.439 52 P HA 0.130 nan 4.420 nan 0.000 0.274 52 P C -0.936 176.238 177.300 -0.209 0.000 1.231 52 P CA -0.177 62.542 63.100 -0.635 0.000 0.790 52 P CB 0.744 31.430 31.700 -1.691 0.000 0.951 53 D N 2.604 122.982 120.400 -0.035 0.000 2.412 53 D HA 0.143 4.783 4.640 -0.000 0.000 0.276 53 D C 1.129 177.447 176.300 0.030 0.000 1.196 53 D CA -0.351 53.640 54.000 -0.015 0.000 0.905 53 D CB 0.009 40.797 40.800 -0.019 0.000 1.081 53 D HN -0.022 nan 8.370 nan 0.000 0.502 54 I N 1.724 122.377 120.570 0.138 0.000 2.236 54 I HA -0.279 3.891 4.170 -0.000 0.000 0.249 54 I C 2.253 178.431 176.117 0.102 0.000 1.102 54 I CA 1.130 62.587 61.300 0.261 0.000 1.365 54 I CB -1.402 36.715 38.000 0.195 0.000 1.051 54 I HN 0.377 nan 8.210 nan 0.000 0.420 55 A N 0.849 123.669 122.820 -0.001 0.000 1.858 55 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 55 A C 2.062 179.506 177.584 -0.233 0.000 1.190 55 A CA 1.376 53.369 52.037 -0.073 0.000 0.617 55 A CB -0.319 18.646 19.000 -0.059 0.000 0.827 55 A HN 0.287 nan 8.150 nan 0.000 0.443 56 R N 0.046 120.358 120.500 -0.313 0.000 2.426 56 R HA 0.100 4.440 4.340 -0.000 0.000 0.263 56 R C -0.305 175.471 176.300 -0.874 0.000 0.961 56 R CA 0.432 56.193 56.100 -0.565 0.000 1.086 56 R CB -1.102 29.013 30.300 -0.308 0.000 1.186 56 R HN 0.914 nan 8.270 nan 0.000 0.537 57 H N -1.965 116.791 119.070 -0.523 0.000 2.445 57 H HA -0.169 4.387 4.556 -0.000 0.000 0.322 57 H C -0.921 173.385 175.328 -1.703 0.000 1.053 57 H CA 0.782 56.047 56.048 -1.305 0.000 1.109 57 H CB -2.769 26.465 29.762 -0.880 0.000 1.546 57 H HN -0.102 nan 8.280 nan 0.000 0.397 58 T N 0.568 114.439 114.554 -1.138 0.000 2.907 58 T HA 0.592 4.942 4.350 -0.000 0.000 0.292 58 T C -0.368 174.094 174.700 -0.396 0.000 1.043 58 T CA -0.814 60.899 62.100 -0.646 0.000 1.003 58 T CB 1.989 70.589 68.868 -0.447 0.000 1.084 58 T HN 0.337 nan 8.240 nan 0.000 0.483 59 L N 3.555 124.650 121.223 -0.212 0.000 2.343 59 L HA 0.476 4.816 4.340 -0.000 0.000 0.278 59 L C -0.961 175.742 176.870 -0.279 0.000 0.996 59 L CA -0.423 54.339 54.840 -0.131 0.000 0.831 59 L CB 0.844 42.990 42.059 0.145 0.000 1.232 59 L HN 0.638 nan 8.230 nan 0.000 0.413 60 H N 6.171 125.248 119.070 0.011 0.000 2.502 60 H HA 0.507 5.063 4.556 -0.000 0.000 0.327 60 H C -0.664 174.700 175.328 0.060 0.000 1.099 60 H CA -0.230 55.836 56.048 0.029 0.000 1.323 60 H CB 1.672 31.424 29.762 -0.017 0.000 1.450 60 H HN 0.539 nan 8.280 nan 0.000 0.502 61 I N 2.975 123.683 120.570 0.231 0.000 2.466 61 I HA 0.097 4.267 4.170 -0.000 0.000 0.289 61 I C -0.010 176.251 176.117 0.240 0.000 1.026 61 I CA -0.690 60.740 61.300 0.216 0.000 1.078 61 I CB 1.687 39.814 38.000 0.212 0.000 1.249 61 I HN 0.441 nan 8.210 nan 0.000 0.429 62 N N 7.592 126.388 118.700 0.160 0.000 2.372 62 N HA 0.618 5.357 4.740 -0.000 0.000 0.291 62 N C -1.638 173.948 175.510 0.125 0.000 1.024 62 N CA -0.360 52.766 53.050 0.127 0.000 0.873 62 N CB 1.239 39.748 38.487 0.035 0.000 1.206 62 N HN 0.483 nan 8.380 nan 0.000 0.486 63 L N 1.560 122.883 121.223 0.166 0.000 2.346 63 L HA 0.538 4.878 4.340 -0.000 0.000 0.274 63 L C 0.536 177.480 176.870 0.123 0.000 1.007 63 L CA -1.143 53.779 54.840 0.136 0.000 0.818 63 L CB 1.789 43.947 42.059 0.165 0.000 1.284 63 L HN 0.652 nan 8.230 nan 0.000 0.424 64 S N 1.077 116.856 115.700 0.131 0.000 2.603 64 S HA 0.326 4.796 4.470 -0.000 0.000 0.268 64 S C 1.233 175.921 174.600 0.147 0.000 1.317 64 S CA -0.076 58.242 58.200 0.196 0.000 1.012 64 S CB 1.640 65.072 63.200 0.387 0.000 0.926 64 S HN 0.747 nan 8.310 nan 0.000 0.539 65 A N 2.692 125.586 122.820 0.124 0.000 1.958 65 A HA -0.035 4.285 4.320 -0.000 0.000 0.221 65 A C 2.235 179.866 177.584 0.078 0.000 1.178 65 A CA 2.132 54.218 52.037 0.082 0.000 0.642 65 A CB -1.924 17.111 19.000 0.059 0.000 0.816 65 A HN 1.305 nan 8.150 nan 0.000 0.453 66 G N -0.874 107.985 108.800 0.099 0.000 2.462 66 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.220 66 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.220 66 G C 1.387 176.358 174.900 0.120 0.000 1.121 66 G CA 1.085 46.256 45.100 0.118 0.000 0.758 66 G HN 0.488 nan 8.290 nan 0.000 0.559 67 L N -0.696 120.577 121.223 0.084 0.000 2.554 67 L HA 0.222 4.562 4.340 -0.000 0.000 0.225 67 L C 2.446 179.288 176.870 -0.048 0.000 1.104 67 L CA 0.010 54.872 54.840 0.037 0.000 0.866 67 L CB 0.154 42.252 42.059 0.065 0.000 1.047 67 L HN 0.088 nan 8.230 nan 0.000 0.468 68 E N 1.255 121.447 120.200 -0.013 0.000 2.086 68 E HA -0.225 4.125 4.350 -0.000 0.000 0.200 68 E C -0.702 175.827 176.600 -0.117 0.000 1.012 68 E CA 1.907 58.303 56.400 -0.006 0.000 0.812 68 E CB -1.014 28.706 29.700 0.033 0.000 0.743 68 E HN 0.261 nan 8.360 nan 0.000 0.453 69 P HA -0.128 nan 4.420 nan 0.000 0.222 69 P C 0.424 177.484 177.300 -0.400 0.000 1.142 69 P CA 1.416 64.261 63.100 -0.425 0.000 0.788 69 P CB 0.113 31.288 31.700 -0.875 0.000 0.767 70 V N -6.292 113.416 119.914 -0.343 0.000 3.070 70 V HA 0.537 4.657 4.120 -0.000 0.000 0.345 70 V C 1.742 177.759 176.094 -0.128 0.000 1.403 70 V CA 0.074 62.262 62.300 -0.186 0.000 1.155 70 V CB -0.640 31.118 31.823 -0.109 0.000 1.140 70 V HN -0.050 nan 8.190 nan 0.000 0.505 71 A N 1.949 124.682 122.820 -0.145 0.000 1.906 71 A HA -0.286 4.034 4.320 -0.000 0.000 0.222 71 A C 2.543 179.966 177.584 -0.269 0.000 1.282 71 A CA 3.598 55.495 52.037 -0.234 0.000 0.675 71 A CB -1.197 17.625 19.000 -0.297 0.000 0.838 71 A HN 1.306 nan 8.150 nan 0.000 0.469 72 A N -1.051 121.649 122.820 -0.201 0.000 1.884 72 A HA -0.287 4.032 4.320 -0.000 0.000 0.219 72 A C 2.009 179.539 177.584 -0.089 0.000 1.197 72 A CA 2.379 54.331 52.037 -0.142 0.000 0.637 72 A CB -0.748 18.206 19.000 -0.076 0.000 0.827 72 A HN 0.685 nan 8.150 nan 0.000 0.450 73 E N -1.093 119.073 120.200 -0.057 0.000 2.110 73 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 73 E C 2.049 178.637 176.600 -0.019 0.000 0.988 73 E CA 1.413 57.801 56.400 -0.020 0.000 0.804 73 E CB -0.329 29.375 29.700 0.007 0.000 0.745 73 E HN 0.675 nan 8.360 nan 0.000 0.458 74 C N 0.196 119.472 119.300 -0.039 0.000 2.413 74 C HA -0.161 4.299 4.460 -0.000 0.000 0.277 74 C C 2.479 177.460 174.990 -0.016 0.000 1.228 74 C CA 0.640 59.646 59.018 -0.020 0.000 1.731 74 C CB -1.078 26.641 27.740 -0.036 0.000 2.042 74 C HN 0.465 nan 8.230 nan 0.000 0.468 75 L N 1.203 122.385 121.223 -0.068 0.000 2.012 75 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 75 L C 2.923 179.804 176.870 0.018 0.000 1.073 75 L CA 1.863 56.683 54.840 -0.032 0.000 0.748 75 L CB -1.122 40.877 42.059 -0.100 0.000 0.891 75 L HN 0.370 nan 8.230 nan 0.000 0.431 76 A N 0.264 123.084 122.820 0.001 0.000 1.908 76 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 76 A C 2.357 179.952 177.584 0.019 0.000 1.181 76 A CA 1.902 53.949 52.037 0.015 0.000 0.627 76 A CB -0.395 18.609 19.000 0.006 0.000 0.818 76 A HN 0.346 nan 8.150 nan 0.000 0.445 77 K N -1.111 119.296 120.400 0.013 0.000 2.026 77 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 77 K C 2.159 178.749 176.600 -0.017 0.000 1.048 77 K CA 1.611 57.897 56.287 -0.002 0.000 0.929 77 K CB -0.272 32.232 32.500 0.008 0.000 0.713 77 K HN 0.356 nan 8.250 nan 0.000 0.439 78 M N 0.846 120.470 119.600 0.040 0.000 2.080 78 M HA -0.157 4.323 4.480 -0.000 0.000 0.260 78 M C 2.513 178.899 176.300 0.144 0.000 1.068 78 M CA 1.902 57.261 55.300 0.099 0.000 1.109 78 M CB -1.345 31.414 32.600 0.265 0.000 1.342 78 M HN 0.195 nan 8.290 nan 0.000 0.405 79 S N -0.073 115.718 115.700 0.152 0.000 2.399 79 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 79 S C 2.063 176.715 174.600 0.087 0.000 1.022 79 S CA 0.925 59.227 58.200 0.170 0.000 0.983 79 S CB -0.417 62.860 63.200 0.129 0.000 0.803 79 S HN 0.466 nan 8.310 nan 0.000 0.480 80 R N 0.005 120.509 120.500 0.007 0.000 2.093 80 R HA 0.164 4.504 4.340 -0.000 0.000 0.224 80 R C 2.388 178.609 176.300 -0.132 0.000 1.101 80 R CA 1.083 57.154 56.100 -0.047 0.000 0.979 80 R CB -0.564 29.704 30.300 -0.053 0.000 0.877 80 R HN 0.447 nan 8.270 nan 0.000 0.441 81 L N 0.145 121.230 121.223 -0.230 0.000 1.976 81 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 81 L C 1.634 178.224 176.870 -0.466 0.000 1.071 81 L CA 1.877 56.443 54.840 -0.456 0.000 0.746 81 L CB -0.431 41.173 42.059 -0.759 0.000 0.890 81 L HN -0.014 nan 8.230 nan 0.000 0.432 82 F N -0.019 119.902 119.950 -0.047 0.000 2.661 82 F HA 0.061 4.588 4.527 0.000 0.000 0.298 82 F C 1.179 176.955 175.800 -0.040 0.000 1.137 82 F CA 0.742 58.731 58.000 -0.017 0.000 1.454 82 F CB -0.724 38.342 39.000 0.110 0.000 1.103 82 F HN 0.274 nan 8.300 nan 0.000 0.577 83 D N -0.300 120.153 120.400 0.088 0.000 2.835 83 D HA -0.199 4.441 4.640 -0.000 0.000 0.230 83 D C 1.080 177.420 176.300 0.067 0.000 1.130 83 D CA 0.353 54.366 54.000 0.021 0.000 0.738 83 D CB -1.295 39.459 40.800 -0.076 0.000 1.090 83 D HN 0.257 nan 8.370 nan 0.000 0.433 84 L N -0.358 120.979 121.223 0.189 0.000 2.081 84 L HA -0.291 4.049 4.340 -0.000 0.000 0.212 84 L C 2.769 179.735 176.870 0.159 0.000 1.080 84 L CA 1.996 56.992 54.840 0.259 0.000 0.754 84 L CB -0.754 41.487 42.059 0.303 0.000 0.893 84 L HN 0.383 nan 8.230 nan 0.000 0.433 85 Q N 0.286 120.145 119.800 0.100 0.000 2.248 85 Q HA -0.179 4.160 4.340 -0.000 0.000 0.208 85 Q C 1.380 177.388 176.000 0.014 0.000 0.984 85 Q CA 1.202 57.040 55.803 0.059 0.000 0.875 85 Q CB -1.386 27.382 28.738 0.051 0.000 0.910 85 Q HN 0.465 nan 8.270 nan 0.000 0.433 86 C N 2.517 121.805 119.300 -0.019 0.000 2.538 86 C HA 0.081 4.541 4.460 -0.000 0.000 0.408 86 C C 0.224 175.125 174.990 -0.148 0.000 1.421 86 C CA -0.173 58.773 59.018 -0.121 0.000 1.642 86 C CB -1.054 26.574 27.740 -0.187 0.000 2.553 86 C HN 0.601 nan 8.230 nan 0.000 0.604 87 N N 7.695 126.263 118.700 -0.219 0.000 2.801 87 N HA 0.261 5.001 4.740 -0.000 0.000 0.235 87 N C -0.887 174.443 175.510 -0.300 0.000 1.069 87 N CA -2.091 50.841 53.050 -0.196 0.000 0.946 87 N CB 1.061 39.449 38.487 -0.166 0.000 1.212 87 N HN 0.552 nan 8.380 nan 0.000 0.509 88 P HA -0.217 nan 4.420 nan 0.000 0.220 88 P C 0.491 177.611 177.300 -0.300 0.000 1.155 88 P CA 1.482 64.389 63.100 -0.322 0.000 0.880 88 P CB 0.530 32.094 31.700 -0.228 0.000 0.790 89 Q N -1.502 118.169 119.800 -0.215 0.000 2.360 89 Q HA 0.213 4.553 4.340 -0.000 0.000 0.202 89 Q C 2.073 177.963 176.000 -0.185 0.000 0.915 89 Q CA 0.195 55.890 55.803 -0.179 0.000 0.943 89 Q CB -0.429 28.242 28.738 -0.111 0.000 1.064 89 Q HN 0.339 nan 8.270 nan 0.000 0.511 90 I N -1.565 118.855 120.570 -0.249 0.000 2.494 90 I HA -0.147 4.023 4.170 -0.000 0.000 0.250 90 I C 1.586 177.490 176.117 -0.355 0.000 1.112 90 I CA 0.430 61.598 61.300 -0.219 0.000 1.438 90 I CB 0.095 37.966 38.000 -0.216 0.000 1.111 90 I HN 0.019 nan 8.210 nan 0.000 0.431 91 V N 1.378 120.908 119.914 -0.640 0.000 2.237 91 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 91 V C 2.147 177.979 176.094 -0.436 0.000 1.046 91 V CA 1.943 63.715 62.300 -0.880 0.000 1.007 91 V CB -0.871 30.245 31.823 -1.178 0.000 0.638 91 V HN 0.433 nan 8.190 nan 0.000 0.445 92 N N 0.939 119.431 118.700 -0.348 0.000 2.149 92 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 92 N C 1.885 177.318 175.510 -0.128 0.000 1.019 92 N CA 1.712 54.631 53.050 -0.217 0.000 0.857 92 N CB -0.709 37.657 38.487 -0.202 0.000 0.997 92 N HN 0.562 nan 8.380 nan 0.000 0.426 93 G N 0.327 109.059 108.800 -0.114 0.000 2.450 93 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.220 93 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.220 93 G C 1.394 176.302 174.900 0.013 0.000 1.130 93 G CA 1.028 46.101 45.100 -0.045 0.000 0.760 93 G HN 0.467 nan 8.290 nan 0.000 0.557 94 A N -0.464 122.383 122.820 0.045 0.000 2.267 94 A HA 0.519 4.839 4.320 -0.000 0.000 0.213 94 A C 1.801 179.497 177.584 0.187 0.000 1.192 94 A CA -0.015 52.114 52.037 0.154 0.000 0.851 94 A CB 0.095 19.280 19.000 0.309 0.000 0.881 94 A HN 0.308 nan 8.150 nan 0.000 0.494 95 L N -0.929 120.350 121.223 0.092 0.000 2.728 95 L HA 0.239 4.579 4.340 -0.000 0.000 0.238 95 L C 1.743 178.638 176.870 0.042 0.000 1.143 95 L CA 0.177 55.066 54.840 0.082 0.000 0.937 95 L CB -0.538 41.487 42.059 -0.055 0.000 1.225 95 L HN 0.529 nan 8.230 nan 0.000 0.507 96 G N 1.773 110.600 108.800 0.045 0.000 2.684 96 G HA2 -0.478 3.482 3.960 -0.000 0.000 0.342 96 G HA3 -0.478 3.482 3.960 -0.000 0.000 0.342 96 G C 0.962 175.854 174.900 -0.015 0.000 1.316 96 G CA 1.210 46.329 45.100 0.032 0.000 0.994 96 G HN 0.395 nan 8.290 nan 0.000 0.541 97 R N 0.029 120.543 120.500 0.024 0.000 2.193 97 R HA 0.197 4.537 4.340 -0.000 0.000 0.213 97 R C 2.540 178.814 176.300 -0.045 0.000 1.055 97 R CA 1.679 57.780 56.100 0.001 0.000 0.995 97 R CB -0.701 29.631 30.300 0.054 0.000 0.893 97 R HN 0.621 nan 8.270 nan 0.000 0.459 98 L N -0.561 120.644 121.223 -0.030 0.000 2.137 98 L HA -0.058 4.282 4.340 -0.000 0.000 0.213 98 L C 1.587 178.167 176.870 -0.483 0.000 1.085 98 L CA 2.421 57.165 54.840 -0.160 0.000 0.760 98 L CB -0.748 41.175 42.059 -0.228 0.000 0.893 98 L HN 0.307 nan 8.230 nan 0.000 0.434 99 G N -2.826 105.592 108.800 -0.635 0.000 2.848 99 G HA2 0.179 4.139 3.960 -0.000 0.000 0.213 99 G HA3 0.179 4.139 3.960 -0.000 0.000 0.213 99 G C 1.507 176.108 174.900 -0.497 0.000 1.101 99 G CA 0.354 44.773 45.100 -1.134 0.000 0.778 99 G HN 0.547 nan 8.290 nan 0.000 0.536 100 A N 1.463 124.116 122.820 -0.279 0.000 2.023 100 A HA -0.022 4.298 4.320 -0.000 0.000 0.223 100 A C 2.667 180.181 177.584 -0.116 0.000 1.180 100 A CA 2.568 54.513 52.037 -0.152 0.000 0.659 100 A CB -0.625 18.324 19.000 -0.086 0.000 0.817 100 A HN 0.902 nan 8.150 nan 0.000 0.466 101 A N -0.428 122.322 122.820 -0.118 0.000 1.969 101 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 101 A C 1.415 178.968 177.584 -0.053 0.000 1.169 101 A CA 1.266 53.270 52.037 -0.056 0.000 0.635 101 A CB -0.146 18.842 19.000 -0.020 0.000 0.810 101 A HN 0.746 nan 8.150 nan 0.000 0.445 102 R N -1.500 118.941 120.500 -0.100 0.000 2.984 102 R HA 0.224 4.564 4.340 -0.000 0.000 0.252 102 R C -2.948 173.278 176.300 -0.122 0.000 1.842 102 R CA -1.028 55.016 56.100 -0.093 0.000 1.389 102 R CB 0.284 30.523 30.300 -0.102 0.000 1.454 102 R HN 0.101 nan 8.270 nan 0.000 0.578 103 P HA -0.034 nan 4.420 nan 0.000 0.230 103 P C 0.890 178.077 177.300 -0.189 0.000 1.158 103 P CA 1.080 64.091 63.100 -0.147 0.000 0.769 103 P CB 0.236 31.865 31.700 -0.120 0.000 0.807 104 G N 0.218 108.904 108.800 -0.191 0.000 3.141 104 G HA2 0.053 4.012 3.960 -0.000 0.000 0.218 104 G HA3 0.053 4.012 3.960 -0.000 0.000 0.218 104 G C 0.493 175.132 174.900 -0.435 0.000 1.170 104 G CA -0.188 44.752 45.100 -0.266 0.000 0.769 104 G HN 0.198 nan 8.290 nan 0.000 0.546 105 L N 1.666 122.612 121.223 -0.463 0.000 2.513 105 L HA 0.355 4.694 4.340 -0.000 0.000 0.272 105 L C -0.551 175.947 176.870 -0.621 0.000 1.187 105 L CA 0.491 54.888 54.840 -0.739 0.000 0.895 105 L CB 0.314 41.883 42.059 -0.818 0.000 1.147 105 L HN 0.046 nan 8.230 nan 0.000 0.483 106 R N 4.215 124.378 120.500 -0.561 0.000 2.888 106 R HA 0.460 4.800 4.340 -0.000 0.000 0.266 106 R C -1.052 175.132 176.300 -0.194 0.000 1.020 106 R CA -1.192 54.699 56.100 -0.348 0.000 0.963 106 R CB 1.394 31.356 30.300 -0.563 0.000 1.197 106 R HN 0.584 nan 8.270 nan 0.000 0.481 107 L N 3.368 124.488 121.223 -0.172 0.000 2.315 107 L HA 0.378 4.718 4.340 -0.000 0.000 0.283 107 L C -2.254 174.447 176.870 -0.283 0.000 1.089 107 L CA -1.426 53.236 54.840 -0.296 0.000 0.833 107 L CB 0.720 42.521 42.059 -0.429 0.000 1.170 107 L HN 0.304 nan 8.230 nan 0.000 0.442 108 P HA 0.231 nan 4.420 nan 0.000 0.275 108 P C 0.047 177.135 177.300 -0.354 0.000 1.276 108 P CA -0.008 62.820 63.100 -0.454 0.000 0.782 108 P CB 0.929 32.067 31.700 -0.938 0.000 0.851 109 G N 2.528 111.139 108.800 -0.314 0.000 2.975 109 G HA2 0.476 4.436 3.960 -0.000 0.000 0.159 109 G HA3 0.476 4.436 3.960 -0.000 0.000 0.159 109 G C -0.357 174.375 174.900 -0.280 0.000 1.525 109 G CA -0.111 44.816 45.100 -0.287 0.000 1.075 109 G HN 0.637 nan 8.290 nan 0.000 0.574 110 C N -3.531 115.617 119.300 -0.253 0.000 3.318 110 C HA 0.678 5.138 4.460 -0.000 0.000 0.322 110 C C 0.825 175.708 174.990 -0.178 0.000 1.398 110 C CA -0.239 58.646 59.018 -0.221 0.000 1.339 110 C CB 1.192 28.802 27.740 -0.216 0.000 1.668 110 C HN 0.779 nan 8.230 nan 0.000 0.462 111 V N 0.728 120.559 119.914 -0.138 0.000 3.621 111 V HA 0.310 4.430 4.120 -0.000 0.000 0.285 111 V C -0.148 175.924 176.094 -0.037 0.000 1.346 111 V CA 1.747 64.000 62.300 -0.078 0.000 1.104 111 V CB -0.821 30.981 31.823 -0.036 0.000 0.913 111 V HN 1.019 nan 8.190 nan 0.000 0.432 112 D N -1.679 118.688 120.400 -0.056 0.000 2.726 112 D HA 0.452 5.091 4.640 -0.000 0.000 0.203 112 D C 0.540 176.844 176.300 0.007 0.000 1.297 112 D CA 0.321 54.325 54.000 0.006 0.000 0.863 112 D CB 1.472 42.291 40.800 0.032 0.000 1.669 112 D HN 0.012 nan 8.370 nan 0.000 0.561 113 A N 3.175 126.053 122.820 0.097 0.000 1.902 113 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 113 A C 1.888 179.657 177.584 0.309 0.000 1.181 113 A CA 1.264 53.407 52.037 0.175 0.000 0.623 113 A CB -0.733 18.444 19.000 0.295 0.000 0.818 113 A HN 0.616 nan 8.150 nan 0.000 0.443 114 F N 1.097 121.130 119.950 0.139 0.000 2.069 114 F HA -0.187 4.339 4.527 -0.001 0.000 0.298 114 F C 2.125 177.976 175.800 0.085 0.000 1.113 114 F CA 2.172 60.238 58.000 0.110 0.000 1.214 114 F CB -0.755 38.310 39.000 0.110 0.000 0.978 114 F HN 0.468 nan 8.300 nan 0.000 0.474 115 E N -0.273 119.741 120.200 -0.310 0.000 2.049 115 E HA -0.370 3.980 4.350 -0.000 0.000 0.198 115 E C 2.274 178.592 176.600 -0.469 0.000 1.007 115 E CA 1.673 57.650 56.400 -0.706 0.000 0.809 115 E CB -0.414 28.735 29.700 -0.917 0.000 0.749 115 E HN 0.466 nan 8.360 nan 0.000 0.450 116 Q N 0.150 119.809 119.800 -0.234 0.000 2.181 116 Q HA -0.102 4.238 4.340 -0.000 0.000 0.205 116 Q C 1.910 177.936 176.000 0.043 0.000 0.980 116 Q CA 1.990 57.725 55.803 -0.114 0.000 0.862 116 Q CB -0.847 27.803 28.738 -0.147 0.000 0.905 116 Q HN 0.401 nan 8.270 nan 0.000 0.429 117 G N -0.739 108.118 108.800 0.095 0.000 2.421 117 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 117 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 117 G C 1.447 176.288 174.900 -0.098 0.000 1.171 117 G CA 1.033 46.088 45.100 -0.075 0.000 0.775 117 G HN 0.312 nan 8.290 nan 0.000 0.543 118 V N 0.963 120.761 119.914 -0.194 0.000 2.343 118 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 118 V C 2.952 179.067 176.094 0.035 0.000 1.051 118 V CA 1.948 64.193 62.300 -0.090 0.000 1.036 118 V CB -0.501 31.268 31.823 -0.090 0.000 0.654 118 V HN 0.307 nan 8.190 nan 0.000 0.451 119 R N 0.368 120.879 120.500 0.019 0.000 2.083 119 R HA -0.153 4.186 4.340 -0.000 0.000 0.237 119 R C 2.401 178.802 176.300 0.168 0.000 1.137 119 R CA 1.660 57.810 56.100 0.084 0.000 0.951 119 R CB -0.764 29.550 30.300 0.024 0.000 0.851 119 R HN 0.541 nan 8.270 nan 0.000 0.434 120 A N 0.911 123.851 122.820 0.199 0.000 2.067 120 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 120 A C 2.119 179.878 177.584 0.292 0.000 1.158 120 A CA 0.954 53.185 52.037 0.324 0.000 0.661 120 A CB -0.325 18.855 19.000 0.300 0.000 0.801 120 A HN 0.178 nan 8.150 nan 0.000 0.452 121 I N -0.680 119.999 120.570 0.181 0.000 2.277 121 I HA -0.148 4.022 4.170 -0.000 0.000 0.243 121 I C 2.007 178.213 176.117 0.148 0.000 1.094 121 I CA 0.836 62.236 61.300 0.166 0.000 1.393 121 I CB -0.216 37.843 38.000 0.099 0.000 1.078 121 I HN 0.240 nan 8.210 nan 0.000 0.417 122 L N 0.537 121.833 121.223 0.121 0.000 2.456 122 L HA -0.061 4.279 4.340 -0.000 0.000 0.224 122 L C 2.245 179.159 176.870 0.074 0.000 1.148 122 L CA 0.828 55.720 54.840 0.086 0.000 0.825 122 L CB -0.753 41.356 42.059 0.083 0.000 0.937 122 L HN 0.297 nan 8.230 nan 0.000 0.450 123 G N -0.952 107.926 108.800 0.130 0.000 2.920 123 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.208 123 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.208 123 G C 0.583 175.480 174.900 -0.006 0.000 1.159 123 G CA -0.323 44.839 45.100 0.103 0.000 0.784 123 G HN 0.323 nan 8.290 nan 0.000 0.535 124 Q N -0.374 119.423 119.800 -0.006 0.000 2.297 124 Q HA 0.392 4.732 4.340 -0.000 0.000 0.267 124 Q C 0.806 176.670 176.000 -0.226 0.000 1.006 124 Q CA -0.347 55.345 55.803 -0.184 0.000 0.896 124 Q CB 1.302 30.016 28.738 -0.040 0.000 1.186 124 Q HN 0.114 nan 8.270 nan 0.000 0.392 125 L N 1.840 122.849 121.223 -0.356 0.000 3.737 125 L HA -0.324 4.016 4.340 -0.000 0.000 0.370 125 L C 0.279 176.992 176.870 -0.262 0.000 0.709 125 L CA 2.142 56.808 54.840 -0.289 0.000 2.983 125 L CB -1.645 40.300 42.059 -0.190 0.000 0.704 125 L HN 0.577 nan 8.230 nan 0.000 0.728 126 V N -1.246 118.548 119.914 -0.201 0.000 3.441 126 V HA 0.678 4.798 4.120 -0.000 0.000 0.300 126 V C 1.016 177.005 176.094 -0.176 0.000 1.062 126 V CA -0.030 62.170 62.300 -0.166 0.000 1.064 126 V CB 1.200 32.959 31.823 -0.106 0.000 1.197 126 V HN 0.816 nan 8.190 nan 0.000 0.451 127 S N -0.033 115.581 115.700 -0.143 0.000 2.617 127 S HA 0.325 4.795 4.470 -0.000 0.000 0.269 127 S C 0.889 175.422 174.600 -0.112 0.000 1.292 127 S CA -0.019 58.101 58.200 -0.134 0.000 1.010 127 S CB 1.266 64.398 63.200 -0.112 0.000 0.944 127 S HN 0.914 nan 8.310 nan 0.000 0.536 128 V N 2.080 121.919 119.914 -0.124 0.000 2.332 128 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 128 V C 2.979 179.016 176.094 -0.096 0.000 1.055 128 V CA 2.410 64.635 62.300 -0.125 0.000 1.038 128 V CB -1.840 29.877 31.823 -0.177 0.000 0.651 128 V HN 1.013 nan 8.190 nan 0.000 0.450 129 A N -1.052 121.715 122.820 -0.089 0.000 1.969 129 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 129 A C 2.227 179.781 177.584 -0.051 0.000 1.169 129 A CA 1.674 53.671 52.037 -0.067 0.000 0.635 129 A CB -0.384 18.579 19.000 -0.062 0.000 0.810 129 A HN 0.393 nan 8.150 nan 0.000 0.445 130 M N -0.567 118.999 119.600 -0.055 0.000 2.156 130 M HA -0.022 4.458 4.480 -0.000 0.000 0.264 130 M C 2.509 178.792 176.300 -0.028 0.000 1.067 130 M CA 1.469 56.742 55.300 -0.044 0.000 1.131 130 M CB -1.304 31.263 32.600 -0.055 0.000 1.368 130 M HN 0.469 nan 8.290 nan 0.000 0.416 131 A N 0.104 122.906 122.820 -0.031 0.000 2.024 131 A HA -0.025 4.295 4.320 -0.000 0.000 0.220 131 A C 2.356 179.949 177.584 0.015 0.000 1.164 131 A CA 1.959 53.995 52.037 -0.003 0.000 0.643 131 A CB -0.746 18.255 19.000 0.001 0.000 0.806 131 A HN 0.485 nan 8.150 nan 0.000 0.451 132 A N -0.098 122.720 122.820 -0.002 0.000 1.855 132 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 132 A C 2.076 179.671 177.584 0.018 0.000 1.191 132 A CA 2.173 54.216 52.037 0.010 0.000 0.613 132 A CB -0.449 18.543 19.000 -0.014 0.000 0.829 132 A HN 0.379 nan 8.150 nan 0.000 0.442 133 K N -0.243 120.158 120.400 0.001 0.000 2.044 133 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 133 K C 1.722 178.328 176.600 0.010 0.000 1.049 133 K CA 1.640 57.927 56.287 0.000 0.000 0.927 133 K CB -0.861 31.632 32.500 -0.012 0.000 0.713 133 K HN 0.298 nan 8.250 nan 0.000 0.443 134 L N 0.826 122.057 121.223 0.013 0.000 1.943 134 L HA -0.190 4.150 4.340 -0.000 0.000 0.215 134 L C 2.010 178.905 176.870 0.042 0.000 1.074 134 L CA 2.542 57.396 54.840 0.023 0.000 0.759 134 L CB -1.396 40.677 42.059 0.023 0.000 0.888 134 L HN 0.337 nan 8.230 nan 0.000 0.433 135 T N 0.020 114.613 114.554 0.066 0.000 2.760 135 T HA -0.279 4.071 4.350 -0.000 0.000 0.269 135 T C 1.838 176.588 174.700 0.083 0.000 1.047 135 T CA 1.436 63.600 62.100 0.107 0.000 1.139 135 T CB -0.657 68.311 68.868 0.167 0.000 0.855 135 T HN 0.545 nan 8.240 nan 0.000 0.471 136 A N 1.482 124.339 122.820 0.061 0.000 1.858 136 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 136 A C 2.377 179.966 177.584 0.009 0.000 1.190 136 A CA 1.715 53.776 52.037 0.040 0.000 0.617 136 A CB -0.576 18.440 19.000 0.027 0.000 0.827 136 A HN 0.353 nan 8.150 nan 0.000 0.443 137 R N -0.680 119.822 120.500 0.004 0.000 2.096 137 R HA -0.120 4.220 4.340 -0.000 0.000 0.240 137 R C 2.011 178.297 176.300 -0.024 0.000 1.139 137 R CA 1.738 57.829 56.100 -0.015 0.000 0.952 137 R CB -0.634 29.662 30.300 -0.007 0.000 0.854 137 R HN 0.370 nan 8.270 nan 0.000 0.436 138 V N 0.416 120.336 119.914 0.010 0.000 2.407 138 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 138 V C 2.261 178.347 176.094 -0.014 0.000 1.055 138 V CA 1.917 64.248 62.300 0.051 0.000 1.049 138 V CB -0.750 31.112 31.823 0.065 0.000 0.662 138 V HN 0.475 nan 8.190 nan 0.000 0.455 139 A N -0.073 122.699 122.820 -0.080 0.000 1.841 139 A HA -0.289 4.031 4.320 -0.000 0.000 0.214 139 A C 2.213 179.753 177.584 -0.074 0.000 1.195 139 A CA 2.046 54.002 52.037 -0.136 0.000 0.611 139 A CB -0.701 18.254 19.000 -0.074 0.000 0.835 139 A HN 0.528 nan 8.150 nan 0.000 0.443 140 Q N -0.410 119.357 119.800 -0.054 0.000 2.156 140 Q HA -0.232 4.107 4.340 -0.000 0.000 0.211 140 Q C 1.790 177.725 176.000 -0.108 0.000 0.995 140 Q CA 2.418 58.185 55.803 -0.060 0.000 0.877 140 Q CB -0.534 28.172 28.738 -0.054 0.000 0.920 140 Q HN 0.618 nan 8.270 nan 0.000 0.416 141 L N -1.292 119.818 121.223 -0.189 0.000 2.102 141 L HA 0.023 4.363 4.340 -0.000 0.000 0.202 141 L C 1.365 177.968 176.870 -0.445 0.000 1.076 141 L CA 1.674 56.291 54.840 -0.371 0.000 0.761 141 L CB -0.509 41.200 42.059 -0.583 0.000 0.921 141 L HN 0.292 nan 8.230 nan 0.000 0.444 142 Y N -0.054 120.214 120.300 -0.054 0.000 2.458 142 Y HA 0.471 5.021 4.550 -0.000 0.000 0.254 142 Y C 1.535 177.400 175.900 -0.058 0.000 1.120 142 Y CA -0.356 57.714 58.100 -0.050 0.000 1.282 142 Y CB -0.541 37.886 38.460 -0.055 0.000 1.109 142 Y HN 0.168 nan 8.280 nan 0.000 0.526 143 G N 0.884 109.701 108.800 0.027 0.000 2.390 143 G HA2 0.203 4.163 3.960 -0.000 0.000 0.270 143 G HA3 0.203 4.163 3.960 -0.000 0.000 0.270 143 G C -0.610 174.316 174.900 0.043 0.000 1.211 143 G CA -0.432 44.675 45.100 0.011 0.000 0.842 143 G HN 0.157 nan 8.290 nan 0.000 0.519 144 E N 0.930 121.171 120.200 0.068 0.000 2.229 144 E HA 0.182 4.532 4.350 -0.000 0.000 0.283 144 E C 0.567 177.218 176.600 0.084 0.000 1.030 144 E CA -0.537 55.905 56.400 0.069 0.000 0.836 144 E CB 0.895 30.639 29.700 0.073 0.000 1.068 144 E HN 0.504 nan 8.360 nan 0.000 0.401 145 R N 3.829 124.373 120.500 0.074 0.000 2.615 145 R HA 0.222 4.561 4.340 -0.000 0.000 0.270 145 R C -0.479 175.883 176.300 0.104 0.000 1.081 145 R CA -0.406 55.750 56.100 0.093 0.000 1.154 145 R CB 0.541 30.883 30.300 0.070 0.000 1.063 145 R HN 0.497 nan 8.270 nan 0.000 0.519 146 L N 3.188 124.497 121.223 0.143 0.000 2.305 146 L HA 0.100 4.439 4.340 -0.000 0.000 0.281 146 L C 0.763 177.683 176.870 0.084 0.000 1.085 146 L CA -0.438 54.485 54.840 0.139 0.000 0.813 146 L CB 1.485 43.688 42.059 0.240 0.000 1.157 146 L HN 0.789 nan 8.230 nan 0.000 0.436 147 D N 1.071 121.489 120.400 0.030 0.000 2.103 147 D HA -0.169 4.470 4.640 -0.000 0.000 0.199 147 D C 1.323 177.575 176.300 -0.080 0.000 0.978 147 D CA 1.281 55.273 54.000 -0.012 0.000 0.829 147 D CB 0.186 40.973 40.800 -0.022 0.000 0.981 147 D HN 0.642 nan 8.370 nan 0.000 0.464 148 D N -1.018 119.278 120.400 -0.173 0.000 2.178 148 D HA -0.127 4.512 4.640 -0.000 0.000 0.201 148 D C -0.220 175.631 176.300 -0.749 0.000 0.980 148 D CA 0.709 54.417 54.000 -0.487 0.000 0.842 148 D CB 0.133 40.564 40.800 -0.615 0.000 0.948 148 D HN 0.039 nan 8.370 nan 0.000 0.472 149 F N -1.219 118.792 119.950 0.102 0.000 2.769 149 F HA 0.337 4.864 4.527 -0.000 0.000 0.358 149 F C -1.817 174.074 175.800 0.152 0.000 1.285 149 F CA -2.248 55.842 58.000 0.150 0.000 1.199 149 F CB 1.705 40.849 39.000 0.239 0.000 1.558 149 F HN -0.198 nan 8.300 nan 0.000 0.583 150 P HA -0.292 nan 4.420 nan 0.000 0.220 150 P C 1.705 179.067 177.300 0.104 0.000 1.155 150 P CA 2.056 65.230 63.100 0.124 0.000 0.880 150 P CB 0.205 31.950 31.700 0.076 0.000 0.790 151 E N -1.441 118.810 120.200 0.084 0.000 2.267 151 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 151 E C 0.144 176.617 176.600 -0.211 0.000 0.998 151 E CA 1.206 57.553 56.400 -0.087 0.000 0.830 151 E CB -0.828 28.770 29.700 -0.171 0.000 0.751 151 E HN 0.309 nan 8.360 nan 0.000 0.491 152 Y N 0.029 120.394 120.300 0.109 0.000 2.453 152 Y HA 0.577 5.127 4.550 -0.000 0.000 0.326 152 Y C 0.221 176.178 175.900 0.094 0.000 1.186 152 Y CA -1.061 57.097 58.100 0.097 0.000 1.200 152 Y CB 1.582 40.114 38.460 0.120 0.000 1.247 152 Y HN -0.084 nan 8.280 nan 0.000 0.482 153 I N 1.574 122.320 120.570 0.293 0.000 2.571 153 I HA 0.381 4.551 4.170 -0.000 0.000 0.289 153 I C -1.196 175.041 176.117 0.200 0.000 1.115 153 I CA -0.477 60.936 61.300 0.189 0.000 1.045 153 I CB 0.730 38.797 38.000 0.111 0.000 1.238 153 I HN 0.600 nan 8.210 nan 0.000 0.424 154 C N 6.306 125.710 119.300 0.174 0.000 2.644 154 C HA 0.193 4.653 4.460 -0.000 0.000 0.417 154 C C 0.376 175.486 174.990 0.199 0.000 1.304 154 C CA -0.189 58.943 59.018 0.191 0.000 2.035 154 C CB -0.163 27.677 27.740 0.167 0.000 2.673 154 C HN 0.608 nan 8.230 nan 0.000 0.602 155 F N 4.590 124.609 119.950 0.116 0.000 2.563 155 F HA 0.247 4.773 4.527 -0.000 0.000 0.363 155 F C -1.702 174.183 175.800 0.142 0.000 1.123 155 F CA -1.362 56.705 58.000 0.111 0.000 1.307 155 F CB 0.227 39.281 39.000 0.090 0.000 1.115 155 F HN 0.458 nan 8.300 nan 0.000 0.592 156 P HA 0.015 nan 4.420 nan 0.000 0.262 156 P C -0.674 176.757 177.300 0.218 0.000 1.182 156 P CA 0.109 63.133 63.100 -0.126 0.000 0.761 156 P CB 0.269 31.813 31.700 -0.260 0.000 0.795 157 T N 1.465 116.157 114.554 0.230 0.000 2.849 157 T HA 0.255 4.604 4.350 -0.000 0.000 0.284 157 T C -1.847 172.973 174.700 0.201 0.000 1.004 157 T CA -1.757 60.504 62.100 0.268 0.000 1.021 157 T CB 0.378 69.324 68.868 0.131 0.000 1.013 157 T HN 0.109 nan 8.240 nan 0.000 0.527 158 P HA -0.170 nan 4.420 nan 0.000 0.214 158 P C 1.916 179.091 177.300 -0.209 0.000 1.163 158 P CA 1.170 63.948 63.100 -0.537 0.000 0.883 158 P CB -0.045 31.241 31.700 -0.690 0.000 0.788 159 Q N -0.482 119.244 119.800 -0.123 0.000 2.364 159 Q HA -0.125 4.214 4.340 -0.000 0.000 0.207 159 Q C 1.917 177.894 176.000 -0.039 0.000 0.970 159 Q CA 1.325 57.084 55.803 -0.073 0.000 0.888 159 Q CB -0.703 28.006 28.738 -0.049 0.000 0.951 159 Q HN 0.158 nan 8.270 nan 0.000 0.469 160 R N 0.882 121.375 120.500 -0.012 0.000 2.140 160 R HA 0.202 4.542 4.340 -0.000 0.000 0.213 160 R C 2.023 178.265 176.300 -0.097 0.000 1.059 160 R CA 0.651 56.754 56.100 0.004 0.000 1.000 160 R CB -0.253 30.089 30.300 0.071 0.000 0.910 160 R HN 0.311 nan 8.270 nan 0.000 0.455 161 L N -0.335 120.821 121.223 -0.111 0.000 2.375 161 L HA 0.219 4.559 4.340 -0.000 0.000 0.215 161 L C 2.093 178.870 176.870 -0.154 0.000 1.108 161 L CA 0.738 55.441 54.840 -0.228 0.000 0.830 161 L CB -0.303 41.742 42.059 -0.024 0.000 0.959 161 L HN 0.254 nan 8.230 nan 0.000 0.457 162 A N 0.215 122.978 122.820 -0.094 0.000 1.930 162 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 162 A C 2.359 179.905 177.584 -0.064 0.000 1.175 162 A CA 1.546 53.540 52.037 -0.071 0.000 0.627 162 A CB -0.380 18.574 19.000 -0.076 0.000 0.815 162 A HN 0.353 nan 8.150 nan 0.000 0.443 163 A N -0.578 122.202 122.820 -0.066 0.000 2.169 163 A HA 0.583 4.903 4.320 -0.000 0.000 0.212 163 A C 1.409 178.965 177.584 -0.046 0.000 1.153 163 A CA 0.718 52.732 52.037 -0.038 0.000 0.756 163 A CB -0.830 18.161 19.000 -0.014 0.000 0.813 163 A HN 0.955 nan 8.150 nan 0.000 0.471 164 A N 0.598 123.336 122.820 -0.136 0.000 2.492 164 A HA 0.352 4.672 4.320 -0.000 0.000 0.236 164 A C -0.044 177.508 177.584 -0.053 0.000 1.078 164 A CA 0.471 52.399 52.037 -0.182 0.000 0.773 164 A CB -0.058 18.563 19.000 -0.632 0.000 1.023 164 A HN 0.444 nan 8.150 nan 0.000 0.504 165 D N 1.254 121.675 120.400 0.035 0.000 2.303 165 D HA 0.465 5.105 4.640 -0.000 0.000 0.236 165 D C -1.968 174.366 176.300 0.056 0.000 1.068 165 D CA -1.874 52.154 54.000 0.047 0.000 0.830 165 D CB 1.434 42.273 40.800 0.065 0.000 1.109 165 D HN 0.072 nan 8.370 nan 0.000 0.496 166 P HA -0.265 nan 4.420 nan 0.000 0.219 166 P C 1.296 178.625 177.300 0.049 0.000 1.161 166 P CA 1.458 64.580 63.100 0.037 0.000 0.909 166 P CB 0.183 31.899 31.700 0.026 0.000 0.793 167 Q N -1.009 118.817 119.800 0.043 0.000 2.112 167 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 167 Q C 2.241 178.274 176.000 0.055 0.000 0.987 167 Q CA 2.161 57.989 55.803 0.041 0.000 0.858 167 Q CB -1.441 27.316 28.738 0.032 0.000 0.905 167 Q HN 0.239 nan 8.270 nan 0.000 0.420 168 A N 0.729 123.598 122.820 0.081 0.000 1.865 168 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 168 A C 2.333 179.992 177.584 0.124 0.000 1.191 168 A CA 1.420 53.520 52.037 0.105 0.000 0.623 168 A CB -0.900 18.205 19.000 0.176 0.000 0.826 168 A HN 0.324 nan 8.150 nan 0.000 0.444 169 L N -0.601 120.723 121.223 0.169 0.000 1.970 169 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 169 L C 2.670 179.594 176.870 0.090 0.000 1.071 169 L CA 2.191 57.129 54.840 0.163 0.000 0.751 169 L CB -0.494 41.637 42.059 0.120 0.000 0.889 169 L HN 0.507 nan 8.230 nan 0.000 0.432 170 K N 0.103 120.541 120.400 0.064 0.000 2.077 170 K HA -0.305 4.015 4.320 -0.000 0.000 0.213 170 K C 2.054 178.674 176.600 0.033 0.000 1.051 170 K CA 1.841 58.152 56.287 0.041 0.000 0.929 170 K CB -0.241 32.279 32.500 0.032 0.000 0.715 170 K HN 0.333 nan 8.250 nan 0.000 0.451 171 A N 1.245 124.085 122.820 0.033 0.000 1.948 171 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 171 A C 2.068 179.661 177.584 0.014 0.000 1.177 171 A CA 1.660 53.708 52.037 0.020 0.000 0.636 171 A CB -0.696 18.314 19.000 0.017 0.000 0.815 171 A HN 0.405 nan 8.150 nan 0.000 0.449 172 L N -1.612 119.625 121.223 0.024 0.000 2.450 172 L HA -0.018 4.322 4.340 -0.000 0.000 0.224 172 L C 1.524 178.401 176.870 0.012 0.000 1.149 172 L CA 0.779 55.629 54.840 0.016 0.000 0.816 172 L CB -0.429 41.650 42.059 0.033 0.000 0.932 172 L HN 0.680 nan 8.230 nan 0.000 0.449 173 G N 0.421 109.229 108.800 0.013 0.000 2.247 173 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.111 173 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.111 173 G C -0.157 174.747 174.900 0.006 0.000 1.045 173 G CA -0.002 45.101 45.100 0.005 0.000 0.715 173 G HN 0.241 nan 8.290 nan 0.000 0.485 174 M N -1.204 118.404 119.600 0.014 0.000 2.550 174 M HA 0.812 5.291 4.480 -0.000 0.000 0.292 174 M C -2.847 173.461 176.300 0.013 0.000 1.221 174 M CA -2.386 52.922 55.300 0.013 0.000 0.873 174 M CB 2.447 35.062 32.600 0.026 0.000 1.727 174 M HN -0.070 nan 8.290 nan 0.000 0.459 175 P HA 0.013 nan 4.420 nan 0.000 0.270 175 P C 0.544 177.853 177.300 0.016 0.000 1.223 175 P CA -0.335 62.769 63.100 0.007 0.000 0.785 175 P CB 0.910 32.611 31.700 0.000 0.000 0.923 176 L N 1.776 123.007 121.223 0.014 0.000 2.043 176 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 176 L C 2.236 179.118 176.870 0.021 0.000 1.075 176 L CA 2.094 56.945 54.840 0.018 0.000 0.752 176 L CB -0.751 41.316 42.059 0.013 0.000 0.891 176 L HN 0.227 nan 8.230 nan 0.000 0.432 177 K N -0.389 120.022 120.400 0.018 0.000 1.985 177 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 177 K C 2.285 178.907 176.600 0.035 0.000 1.047 177 K CA 1.675 57.975 56.287 0.022 0.000 0.932 177 K CB -0.616 31.894 32.500 0.017 0.000 0.716 177 K HN 0.187 nan 8.250 nan 0.000 0.439 178 R N 0.920 121.441 120.500 0.034 0.000 2.134 178 R HA -0.197 4.143 4.340 -0.000 0.000 0.248 178 R C 2.191 178.523 176.300 0.055 0.000 1.143 178 R CA 2.000 58.127 56.100 0.046 0.000 0.957 178 R CB -0.747 29.575 30.300 0.036 0.000 0.867 178 R HN 0.334 nan 8.270 nan 0.000 0.441 179 A N 0.420 123.268 122.820 0.047 0.000 1.877 179 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 179 A C 1.942 179.557 177.584 0.052 0.000 1.186 179 A CA 1.815 53.881 52.037 0.048 0.000 0.620 179 A CB -0.541 18.485 19.000 0.044 0.000 0.822 179 A HN 0.546 nan 8.150 nan 0.000 0.443 180 E N -0.075 120.155 120.200 0.049 0.000 2.110 180 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 180 E C 2.265 178.922 176.600 0.095 0.000 0.988 180 E CA 0.925 57.358 56.400 0.056 0.000 0.804 180 E CB -0.341 29.380 29.700 0.035 0.000 0.745 180 E HN 0.620 nan 8.360 nan 0.000 0.458 181 A N 1.605 124.484 122.820 0.098 0.000 1.933 181 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 181 A C 2.230 179.917 177.584 0.173 0.000 1.175 181 A CA 1.004 53.129 52.037 0.146 0.000 0.628 181 A CB -0.539 18.532 19.000 0.118 0.000 0.814 181 A HN 0.123 nan 8.150 nan 0.000 0.444 182 L N -0.825 120.473 121.223 0.125 0.000 2.056 182 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 182 L C 2.421 179.375 176.870 0.140 0.000 1.078 182 L CA 1.191 56.107 54.840 0.127 0.000 0.749 182 L CB -0.598 41.511 42.059 0.083 0.000 0.901 182 L HN 0.360 nan 8.230 nan 0.000 0.433 183 I N -0.785 119.845 120.570 0.099 0.000 2.394 183 I HA -0.284 3.886 4.170 -0.000 0.000 0.251 183 I C 2.582 178.763 176.117 0.106 0.000 1.136 183 I CA 0.918 62.260 61.300 0.070 0.000 1.425 183 I CB -0.316 37.706 38.000 0.036 0.000 1.079 183 I HN 0.301 nan 8.210 nan 0.000 0.425 184 H N 1.172 120.278 119.070 0.060 0.000 2.276 184 H HA -0.182 4.374 4.556 0.000 0.000 0.301 184 H C 1.999 177.398 175.328 0.118 0.000 1.073 184 H CA 1.712 57.794 56.048 0.057 0.000 1.311 184 H CB -0.321 29.476 29.762 0.059 0.000 1.379 184 H HN 0.097 nan 8.280 nan 0.000 0.494 185 L N 0.671 121.960 121.223 0.110 0.000 2.034 185 L HA -0.237 4.103 4.340 -0.000 0.000 0.217 185 L C 2.490 179.416 176.870 0.093 0.000 1.077 185 L CA 2.283 57.207 54.840 0.140 0.000 0.769 185 L CB -1.288 40.915 42.059 0.241 0.000 0.890 185 L HN 0.462 nan 8.230 nan 0.000 0.435 186 A N -1.183 121.699 122.820 0.103 0.000 1.972 186 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 186 A C 2.077 179.530 177.584 -0.218 0.000 1.169 186 A CA 2.051 53.985 52.037 -0.172 0.000 0.635 186 A CB -0.853 18.111 19.000 -0.061 0.000 0.810 186 A HN 0.647 nan 8.150 nan 0.000 0.446 187 N N 0.045 118.656 118.700 -0.147 0.000 2.171 187 N HA 0.032 4.772 4.740 -0.000 0.000 0.184 187 N C 1.792 177.208 175.510 -0.156 0.000 1.021 187 N CA 1.211 54.174 53.050 -0.145 0.000 0.854 187 N CB -0.289 38.132 38.487 -0.110 0.000 0.994 187 N HN 0.439 nan 8.380 nan 0.000 0.426 188 A N 0.465 123.167 122.820 -0.196 0.000 2.070 188 A HA 0.060 4.380 4.320 -0.000 0.000 0.220 188 A C 2.161 179.727 177.584 -0.030 0.000 1.159 188 A CA 1.580 53.565 52.037 -0.088 0.000 0.656 188 A CB -0.675 18.369 19.000 0.073 0.000 0.800 188 A HN 0.343 nan 8.150 nan 0.000 0.453 189 A N -0.007 122.752 122.820 -0.101 0.000 1.854 189 A HA 0.068 4.388 4.320 -0.000 0.000 0.214 189 A C 2.069 179.579 177.584 -0.124 0.000 1.192 189 A CA 1.287 53.242 52.037 -0.137 0.000 0.611 189 A CB -0.601 18.158 19.000 -0.402 0.000 0.832 189 A HN 0.446 nan 8.150 nan 0.000 0.442 190 L N -0.431 120.699 121.223 -0.155 0.000 2.083 190 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 190 L C 2.235 179.067 176.870 -0.062 0.000 1.083 190 L CA 1.576 56.352 54.840 -0.108 0.000 0.752 190 L CB -0.538 41.456 42.059 -0.109 0.000 0.899 190 L HN 0.434 nan 8.230 nan 0.000 0.433 191 E N -0.118 120.049 120.200 -0.056 0.000 2.478 191 E HA 0.058 4.408 4.350 -0.000 0.000 0.194 191 E C 1.221 177.817 176.600 -0.006 0.000 1.045 191 E CA 0.450 56.832 56.400 -0.031 0.000 0.868 191 E CB 0.181 29.859 29.700 -0.037 0.000 0.885 191 E HN 0.512 nan 8.360 nan 0.000 0.505 192 G N 1.652 110.453 108.800 0.001 0.000 2.198 192 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.257 192 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.257 192 G C 0.746 175.686 174.900 0.066 0.000 1.042 192 G CA 0.725 45.845 45.100 0.032 0.000 0.791 192 G HN 0.277 nan 8.290 nan 0.000 0.502 193 T N -0.799 113.808 114.554 0.089 0.000 3.044 193 T HA 0.255 4.605 4.350 -0.000 0.000 0.250 193 T C 0.838 175.698 174.700 0.266 0.000 1.081 193 T CA 0.838 63.033 62.100 0.159 0.000 1.040 193 T CB 0.335 69.282 68.868 0.133 0.000 0.962 193 T HN 0.610 nan 8.240 nan 0.000 0.506 194 L N 3.370 124.722 121.223 0.214 0.000 2.262 194 L HA 0.487 4.827 4.340 -0.000 0.000 0.288 194 L C -2.906 174.113 176.870 0.247 0.000 1.035 194 L CA -2.666 52.286 54.840 0.187 0.000 0.820 194 L CB 0.608 42.728 42.059 0.101 0.000 1.204 194 L HN -0.253 nan 8.230 nan 0.000 0.424 195 P HA 0.085 nan 4.420 nan 0.000 0.261 195 P C 0.242 177.843 177.300 0.502 0.000 1.203 195 P CA 0.170 63.477 63.100 0.344 0.000 0.767 195 P CB 0.406 32.273 31.700 0.280 0.000 0.785 196 M N 0.805 120.578 119.600 0.287 0.000 2.556 196 M HA 0.081 4.561 4.480 -0.000 0.000 0.245 196 M C 0.780 177.211 176.300 0.219 0.000 1.128 196 M CA 0.775 56.247 55.300 0.286 0.000 1.069 196 M CB -0.658 32.049 32.600 0.178 0.000 1.469 196 M HN 0.236 nan 8.290 nan 0.000 0.494 197 T N 0.363 114.972 114.554 0.091 0.000 2.912 197 T HA 0.465 4.814 4.350 -0.000 0.000 0.299 197 T C -0.717 173.734 174.700 -0.414 0.000 1.052 197 T CA -0.738 61.325 62.100 -0.063 0.000 0.996 197 T CB 1.552 70.384 68.868 -0.061 0.000 1.070 197 T HN 0.050 nan 8.240 nan 0.000 0.465 198 I N 7.588 127.909 120.570 -0.415 0.000 3.136 198 I HA 0.159 4.328 4.170 -0.000 0.000 0.298 198 I C -1.824 173.953 176.117 -0.568 0.000 1.232 198 I CA -1.163 59.773 61.300 -0.607 0.000 1.379 198 I CB 0.096 37.967 38.000 -0.216 0.000 1.411 198 I HN 0.439 nan 8.210 nan 0.000 0.532 199 P HA 0.188 nan 4.420 nan 0.000 0.274 199 P C 0.710 177.826 177.300 -0.306 0.000 1.237 199 P CA -0.223 62.582 63.100 -0.492 0.000 0.793 199 P CB 0.805 32.167 31.700 -0.564 0.000 0.977 200 G N 1.135 109.819 108.800 -0.193 0.000 2.459 200 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 200 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 200 G C 0.476 175.310 174.900 -0.110 0.000 1.183 200 G CA 0.691 45.715 45.100 -0.128 0.000 0.776 200 G HN 0.604 nan 8.290 nan 0.000 0.552 201 D N 0.479 120.819 120.400 -0.101 0.000 2.485 201 D HA 0.323 4.963 4.640 -0.000 0.000 0.221 201 D C 1.523 177.786 176.300 -0.061 0.000 1.112 201 D CA -0.375 53.587 54.000 -0.062 0.000 0.911 201 D CB 1.355 42.134 40.800 -0.036 0.000 1.019 201 D HN -0.030 nan 8.370 nan 0.000 0.516 202 V N 3.925 123.808 119.914 -0.051 0.000 2.332 202 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 202 V C 2.256 178.417 176.094 0.112 0.000 1.055 202 V CA 1.478 63.788 62.300 0.017 0.000 1.038 202 V CB -0.108 31.748 31.823 0.055 0.000 0.651 202 V HN 0.504 nan 8.190 nan 0.000 0.450 203 E N -0.191 120.051 120.200 0.070 0.000 2.007 203 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 203 E C 2.188 178.841 176.600 0.089 0.000 0.999 203 E CA 1.694 58.142 56.400 0.080 0.000 0.811 203 E CB -0.631 29.098 29.700 0.048 0.000 0.762 203 E HN 0.601 nan 8.360 nan 0.000 0.450 204 Q N 1.298 121.135 119.800 0.061 0.000 2.096 204 Q HA -0.162 4.178 4.340 -0.000 0.000 0.208 204 Q C 2.015 178.074 176.000 0.098 0.000 0.993 204 Q CA 2.504 58.345 55.803 0.064 0.000 0.862 204 Q CB -0.796 27.965 28.738 0.038 0.000 0.915 204 Q HN 0.217 nan 8.270 nan 0.000 0.416 205 A N 0.242 123.121 122.820 0.099 0.000 1.917 205 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 205 A C 2.239 180.001 177.584 0.297 0.000 1.182 205 A CA 2.186 54.321 52.037 0.164 0.000 0.633 205 A CB -0.676 18.344 19.000 0.034 0.000 0.819 205 A HN 0.563 nan 8.150 nan 0.000 0.448 206 M N -1.191 118.580 119.600 0.285 0.000 2.132 206 M HA -0.140 4.340 4.480 -0.000 0.000 0.263 206 M C 2.208 178.588 176.300 0.132 0.000 1.065 206 M CA 1.595 57.023 55.300 0.213 0.000 1.122 206 M CB -0.375 32.324 32.600 0.166 0.000 1.365 206 M HN 0.345 nan 8.290 nan 0.000 0.411 207 K N -0.134 120.341 120.400 0.124 0.000 2.044 207 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 207 K C 1.930 178.611 176.600 0.135 0.000 1.049 207 K CA 1.995 58.347 56.287 0.109 0.000 0.927 207 K CB -0.385 32.170 32.500 0.092 0.000 0.713 207 K HN 0.325 nan 8.250 nan 0.000 0.443 208 T N 2.040 116.690 114.554 0.160 0.000 2.699 208 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 208 T C 1.821 176.704 174.700 0.306 0.000 1.036 208 T CA 1.128 63.363 62.100 0.225 0.000 1.147 208 T CB -0.165 68.842 68.868 0.233 0.000 0.862 208 T HN 0.146 nan 8.240 nan 0.000 0.446 209 L N 0.639 121.937 121.223 0.126 0.000 2.083 209 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 209 L C 2.767 179.669 176.870 0.054 0.000 1.083 209 L CA 1.319 56.066 54.840 -0.156 0.000 0.752 209 L CB -0.538 41.353 42.059 -0.281 0.000 0.899 209 L HN 0.340 nan 8.230 nan 0.000 0.433 210 Q N -0.808 119.056 119.800 0.107 0.000 2.437 210 Q HA -0.141 4.199 4.340 -0.000 0.000 0.210 210 Q C 2.000 178.102 176.000 0.169 0.000 0.972 210 Q CA 1.643 57.518 55.803 0.120 0.000 0.903 210 Q CB -0.083 28.712 28.738 0.095 0.000 0.967 210 Q HN 0.625 nan 8.270 nan 0.000 0.486 211 T N -2.457 112.240 114.554 0.239 0.000 3.067 211 T HA 0.020 4.370 4.350 -0.000 0.000 0.261 211 T C 0.408 175.234 174.700 0.210 0.000 1.110 211 T CA -0.181 62.032 62.100 0.187 0.000 1.113 211 T CB -0.079 68.887 68.868 0.163 0.000 0.917 211 T HN -0.092 nan 8.240 nan 0.000 0.499 212 F N 3.985 123.966 119.950 0.051 0.000 2.518 212 F HA 0.338 4.866 4.527 0.000 0.000 0.359 212 F C -1.807 173.987 175.800 -0.010 0.000 1.118 212 F CA -2.555 55.485 58.000 0.067 0.000 1.287 212 F CB 0.268 39.365 39.000 0.162 0.000 1.132 212 F HN 0.027 nan 8.300 nan 0.000 0.587 213 P HA 0.164 nan 4.420 nan 0.000 0.271 213 P C 0.541 177.899 177.300 0.097 0.000 1.220 213 P CA 0.534 63.631 63.100 -0.005 0.000 0.768 213 P CB 1.099 32.707 31.700 -0.154 0.000 0.848 214 G N 3.062 111.910 108.800 0.081 0.000 2.205 214 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.261 214 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.261 214 G C 0.091 175.057 174.900 0.111 0.000 0.980 214 G CA -0.167 44.988 45.100 0.091 0.000 0.632 214 G HN 0.541 nan 8.290 nan 0.000 0.533 215 I N 2.261 122.905 120.570 0.124 0.000 2.337 215 I HA 0.525 4.695 4.170 -0.000 0.000 0.285 215 I C 1.256 177.436 176.117 0.105 0.000 1.041 215 I CA -0.227 61.133 61.300 0.100 0.000 1.199 215 I CB 0.961 38.984 38.000 0.038 0.000 1.370 215 I HN 0.161 nan 8.210 nan 0.000 0.470 216 G N 4.548 113.429 108.800 0.134 0.000 2.510 216 G HA2 0.194 4.154 3.960 -0.000 0.000 0.280 216 G HA3 0.194 4.154 3.960 -0.000 0.000 0.280 216 G C 0.747 175.728 174.900 0.135 0.000 1.386 216 G CA -0.432 44.750 45.100 0.137 0.000 1.047 216 G HN 0.626 nan 8.290 nan 0.000 0.527 217 R N -1.512 119.073 120.500 0.142 0.000 2.148 217 R HA -0.052 4.287 4.340 -0.000 0.000 0.223 217 R C 2.032 178.416 176.300 0.139 0.000 1.088 217 R CA 1.062 57.233 56.100 0.119 0.000 0.985 217 R CB -0.189 30.178 30.300 0.113 0.000 0.880 217 R HN 0.676 nan 8.270 nan 0.000 0.451 218 W N 0.900 122.226 121.300 0.043 0.000 2.408 218 W HA -0.071 4.589 4.660 -0.000 0.000 0.311 218 W C 1.785 178.354 176.519 0.083 0.000 1.190 218 W CA 1.780 59.157 57.345 0.053 0.000 1.321 218 W CB -0.494 28.989 29.460 0.037 0.000 1.143 218 W HN -0.125 nan 8.180 nan 0.000 0.501 219 T N 0.967 115.648 114.554 0.212 0.000 2.759 219 T HA -0.235 4.115 4.350 -0.000 0.000 0.269 219 T C 1.873 176.492 174.700 -0.135 0.000 1.042 219 T CA 2.063 64.155 62.100 -0.015 0.000 1.140 219 T CB -0.862 68.118 68.868 0.188 0.000 0.864 219 T HN 0.286 nan 8.240 nan 0.000 0.455 220 A N 1.823 124.595 122.820 -0.079 0.000 1.897 220 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 220 A C 2.162 179.672 177.584 -0.125 0.000 1.181 220 A CA 1.580 53.555 52.037 -0.102 0.000 0.620 220 A CB -0.722 18.252 19.000 -0.044 0.000 0.821 220 A HN 0.606 nan 8.150 nan 0.000 0.443 221 N N -1.792 116.828 118.700 -0.132 0.000 2.084 221 N HA -0.193 4.547 4.740 -0.000 0.000 0.190 221 N C 1.808 177.187 175.510 -0.219 0.000 1.030 221 N CA 1.574 54.537 53.050 -0.144 0.000 0.849 221 N CB -0.330 38.084 38.487 -0.120 0.000 1.012 221 N HN 0.567 nan 8.380 nan 0.000 0.423 222 Y N 1.101 121.098 120.300 -0.506 0.000 2.165 222 Y HA -0.231 4.318 4.550 -0.000 0.000 0.286 222 Y C 2.115 177.796 175.900 -0.364 0.000 1.155 222 Y CA 1.284 59.081 58.100 -0.504 0.000 1.164 222 Y CB -0.562 37.369 38.460 -0.882 0.000 0.978 222 Y HN 0.050 nan 8.280 nan 0.000 0.513 223 F N 0.415 120.068 119.950 -0.495 0.000 2.134 223 F HA -0.122 4.405 4.527 0.000 0.000 0.299 223 F C 2.329 177.689 175.800 -0.732 0.000 1.097 223 F CA 1.534 59.168 58.000 -0.611 0.000 1.264 223 F CB -0.928 37.725 39.000 -0.579 0.000 1.001 223 F HN 0.065 nan 8.300 nan 0.000 0.479 224 A N 0.698 123.122 122.820 -0.659 0.000 1.892 224 A HA -0.240 4.079 4.320 -0.000 0.000 0.218 224 A C 2.258 179.592 177.584 -0.416 0.000 1.188 224 A CA 2.073 53.774 52.037 -0.561 0.000 0.631 224 A CB -1.416 17.510 19.000 -0.124 0.000 0.822 224 A HN 0.548 nan 8.150 nan 0.000 0.447 225 L N -1.123 119.861 121.223 -0.399 0.000 2.017 225 L HA -0.173 4.166 4.340 -0.000 0.000 0.208 225 L C 2.708 179.303 176.870 -0.457 0.000 1.073 225 L CA 1.678 56.297 54.840 -0.368 0.000 0.745 225 L CB -0.174 41.684 42.059 -0.335 0.000 0.894 225 L HN 0.277 nan 8.230 nan 0.000 0.432 226 R N -1.011 119.102 120.500 -0.645 0.000 2.064 226 R HA 0.119 4.458 4.340 -0.000 0.000 0.221 226 R C 2.159 178.103 176.300 -0.593 0.000 1.136 226 R CA 1.095 56.837 56.100 -0.597 0.000 0.980 226 R CB -1.219 28.657 30.300 -0.706 0.000 0.876 226 R HN 0.460 nan 8.270 nan 0.000 0.437 227 G N -0.055 108.176 108.800 -0.949 0.000 2.422 227 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 227 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 227 G C 0.683 175.208 174.900 -0.625 0.000 1.140 227 G CA 0.326 44.771 45.100 -1.092 0.000 0.775 227 G HN 0.290 nan 8.290 nan 0.000 0.545 228 W N -0.988 119.926 121.300 -0.643 0.000 2.975 228 W HA 0.362 5.021 4.660 -0.000 0.000 0.316 228 W C 0.838 177.192 176.519 -0.274 0.000 1.131 228 W CA -0.430 56.692 57.345 -0.372 0.000 1.624 228 W CB -0.106 29.172 29.460 -0.303 0.000 1.038 228 W HN 0.234 nan 8.180 nan 0.000 0.571 229 Q N -0.800 118.932 119.800 -0.113 0.000 2.487 229 Q HA -0.150 4.190 4.340 -0.000 0.000 0.279 229 Q C 0.216 176.167 176.000 -0.083 0.000 1.228 229 Q CA 0.974 56.694 55.803 -0.138 0.000 0.873 229 Q CB -2.171 26.504 28.738 -0.104 0.000 1.260 229 Q HN 0.143 nan 8.270 nan 0.000 0.471 230 A N 0.486 123.278 122.820 -0.048 0.000 2.491 230 A HA 0.253 4.573 4.320 -0.000 0.000 0.261 230 A C 1.000 178.538 177.584 -0.076 0.000 1.101 230 A CA -0.001 52.031 52.037 -0.008 0.000 0.772 230 A CB 0.427 19.462 19.000 0.057 0.000 1.043 230 A HN 0.161 nan 8.150 nan 0.000 0.501 231 K N 1.462 121.848 120.400 -0.024 0.000 2.361 231 K HA 0.005 4.325 4.320 -0.000 0.000 0.196 231 K C 0.122 176.752 176.600 0.051 0.000 1.039 231 K CA 0.797 57.081 56.287 -0.005 0.000 1.001 231 K CB 0.213 32.893 32.500 0.301 0.000 0.795 231 K HN 0.764 nan 8.250 nan 0.000 0.495 232 D N 1.094 121.500 120.400 0.010 0.000 2.643 232 D HA 0.023 4.662 4.640 -0.000 0.000 0.244 232 D C -0.800 175.523 176.300 0.038 0.000 1.257 232 D CA -0.299 53.706 54.000 0.008 0.000 0.831 232 D CB 0.268 41.011 40.800 -0.095 0.000 1.043 232 D HN -0.136 nan 8.370 nan 0.000 0.488 233 V N -1.071 118.863 119.914 0.034 0.000 2.417 233 V HA 0.617 4.737 4.120 -0.000 0.000 0.291 233 V C -0.245 175.905 176.094 0.093 0.000 1.024 233 V CA -1.017 61.314 62.300 0.050 0.000 0.861 233 V CB 0.991 32.811 31.823 -0.005 0.000 0.985 233 V HN -0.067 nan 8.190 nan 0.000 0.436 234 F N 4.687 124.616 119.950 -0.035 0.000 2.461 234 F HA 0.848 5.375 4.527 -0.000 0.000 0.332 234 F C -0.382 175.383 175.800 -0.057 0.000 1.073 234 F CA -1.461 56.510 58.000 -0.048 0.000 1.017 234 F CB 1.970 40.982 39.000 0.020 0.000 1.301 234 F HN 0.414 nan 8.300 nan 0.000 0.492 235 L N 4.281 125.052 121.223 -0.754 0.000 2.470 235 L HA 0.374 4.714 4.340 -0.000 0.000 0.253 235 L C -2.125 174.590 176.870 -0.257 0.000 1.163 235 L CA -1.315 53.297 54.840 -0.380 0.000 0.932 235 L CB 0.974 42.827 42.059 -0.343 0.000 1.213 235 L HN 0.336 nan 8.230 nan 0.000 0.485 236 P HA -0.014 nan 4.420 nan 0.000 0.226 236 P C 0.290 177.643 177.300 0.089 0.000 1.153 236 P CA 0.969 64.116 63.100 0.077 0.000 0.777 236 P CB 0.394 32.163 31.700 0.115 0.000 0.794 237 D N -1.210 119.273 120.400 0.138 0.000 2.363 237 D HA 0.026 4.666 4.640 -0.000 0.000 0.214 237 D C 0.195 176.637 176.300 0.236 0.000 1.093 237 D CA 0.096 54.203 54.000 0.179 0.000 0.837 237 D CB 0.015 40.941 40.800 0.210 0.000 0.948 237 D HN 0.228 nan 8.370 nan 0.000 0.507 238 D N -0.072 120.495 120.400 0.279 0.000 2.372 238 D HA -0.115 4.525 4.640 -0.000 0.000 0.243 238 D C 1.254 177.704 176.300 0.251 0.000 1.121 238 D CA -0.347 53.873 54.000 0.367 0.000 0.898 238 D CB 1.000 42.054 40.800 0.424 0.000 1.202 238 D HN -0.151 nan 8.370 nan 0.000 0.428 239 Y N 3.585 123.927 120.300 0.070 0.000 2.014 239 Y HA -0.218 4.332 4.550 -0.000 0.000 0.270 239 Y C 1.819 177.793 175.900 0.122 0.000 1.145 239 Y CA 1.781 59.897 58.100 0.028 0.000 1.106 239 Y CB -0.823 37.605 38.460 -0.054 0.000 0.968 239 Y HN 0.574 nan 8.280 nan 0.000 0.484 240 L N -0.353 120.864 121.223 -0.009 0.000 1.971 240 L HA -0.305 4.035 4.340 -0.000 0.000 0.215 240 L C 2.446 179.385 176.870 0.115 0.000 1.072 240 L CA 1.688 56.506 54.840 -0.036 0.000 0.758 240 L CB -0.687 41.514 42.059 0.236 0.000 0.889 240 L HN 0.350 nan 8.230 nan 0.000 0.433 241 I N -0.164 120.550 120.570 0.241 0.000 2.236 241 I HA -0.341 3.829 4.170 -0.000 0.000 0.249 241 I C 2.552 178.825 176.117 0.260 0.000 1.102 241 I CA 1.496 62.934 61.300 0.229 0.000 1.365 241 I CB -1.286 36.739 38.000 0.042 0.000 1.051 241 I HN 0.344 nan 8.210 nan 0.000 0.420 242 K N 0.503 120.989 120.400 0.143 0.000 2.002 242 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 242 K C 1.938 178.603 176.600 0.109 0.000 1.048 242 K CA 1.237 57.599 56.287 0.124 0.000 0.930 242 K CB -0.575 31.972 32.500 0.079 0.000 0.714 242 K HN 0.485 nan 8.250 nan 0.000 0.438 243 Q N 0.469 120.258 119.800 -0.019 0.000 2.500 243 Q HA -0.084 4.256 4.340 -0.000 0.000 0.213 243 Q C 1.462 177.493 176.000 0.051 0.000 0.974 243 Q CA 0.786 56.555 55.803 -0.055 0.000 0.918 243 Q CB 0.301 28.875 28.738 -0.274 0.000 0.980 243 Q HN 0.044 nan 8.270 nan 0.000 0.505 244 R N -1.005 119.600 120.500 0.174 0.000 2.282 244 R HA 0.093 4.433 4.340 -0.000 0.000 0.195 244 R C -0.090 176.317 176.300 0.179 0.000 0.909 244 R CA 0.347 56.591 56.100 0.239 0.000 1.039 244 R CB 0.546 31.067 30.300 0.368 0.000 1.015 244 R HN 0.166 nan 8.270 nan 0.000 0.513 245 F N 1.170 121.207 119.950 0.144 0.000 2.831 245 F HA 0.352 4.879 4.527 -0.000 0.000 0.355 245 F C -2.143 173.684 175.800 0.044 0.000 1.341 245 F CA -2.575 55.480 58.000 0.092 0.000 1.201 245 F CB 0.687 39.747 39.000 0.101 0.000 1.058 245 F HN -0.261 nan 8.300 nan 0.000 0.514 246 P HA 0.074 nan 4.420 nan 0.000 0.259 246 P C 0.872 178.221 177.300 0.082 0.000 1.163 246 P CA 1.454 64.603 63.100 0.082 0.000 0.760 246 P CB 0.376 32.094 31.700 0.030 0.000 0.762 247 G N 1.934 110.785 108.800 0.084 0.000 2.141 247 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.231 247 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.231 247 G C -0.050 174.906 174.900 0.094 0.000 0.984 247 G CA -0.368 44.776 45.100 0.074 0.000 0.660 247 G HN 0.463 nan 8.290 nan 0.000 0.525 248 M N 1.385 121.059 119.600 0.123 0.000 2.535 248 M HA 0.501 4.981 4.480 -0.000 0.000 0.314 248 M C 0.535 176.889 176.300 0.090 0.000 1.153 248 M CA -0.490 54.882 55.300 0.121 0.000 0.924 248 M CB 2.213 34.920 32.600 0.177 0.000 1.710 248 M HN 0.313 nan 8.290 nan 0.000 0.451 249 T N -1.256 113.340 114.554 0.070 0.000 2.856 249 T HA 0.321 4.671 4.350 -0.000 0.000 0.292 249 T C -2.208 172.519 174.700 0.046 0.000 0.980 249 T CA -1.727 60.407 62.100 0.056 0.000 1.091 249 T CB 0.870 69.768 68.868 0.049 0.000 0.936 249 T HN 0.365 nan 8.240 nan 0.000 0.503 250 P HA -0.255 nan 4.420 nan 0.000 0.221 250 P C 1.265 178.589 177.300 0.040 0.000 1.153 250 P CA 1.828 64.957 63.100 0.048 0.000 0.858 250 P CB -0.123 31.613 31.700 0.060 0.000 0.783 251 A N -1.813 121.029 122.820 0.037 0.000 2.218 251 A HA -0.037 4.282 4.320 -0.000 0.000 0.209 251 A C 2.024 179.622 177.584 0.024 0.000 1.168 251 A CA 0.686 52.741 52.037 0.031 0.000 0.804 251 A CB -0.513 18.505 19.000 0.030 0.000 0.834 251 A HN 0.217 nan 8.150 nan 0.000 0.482 252 Q N -0.802 119.015 119.800 0.028 0.000 2.349 252 Q HA 0.205 4.545 4.340 -0.000 0.000 0.209 252 Q C 1.631 177.645 176.000 0.023 0.000 0.920 252 Q CA 0.485 56.316 55.803 0.048 0.000 0.901 252 Q CB 0.050 28.834 28.738 0.077 0.000 1.021 252 Q HN 0.699 nan 8.270 nan 0.000 0.519 253 I N 0.318 120.844 120.570 -0.073 0.000 2.252 253 I HA -0.232 3.937 4.170 -0.000 0.000 0.245 253 I C 2.441 178.460 176.117 -0.163 0.000 1.102 253 I CA 0.905 62.017 61.300 -0.313 0.000 1.385 253 I CB -0.060 37.768 38.000 -0.286 0.000 1.064 253 I HN 0.059 nan 8.210 nan 0.000 0.414 254 R N 1.342 121.830 120.500 -0.019 0.000 2.066 254 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 254 R C 2.442 178.718 176.300 -0.041 0.000 1.131 254 R CA 1.450 57.563 56.100 0.021 0.000 0.955 254 R CB -0.442 29.893 30.300 0.058 0.000 0.851 254 R HN 0.174 nan 8.270 nan 0.000 0.432 255 R N -0.934 119.552 120.500 -0.024 0.000 2.152 255 R HA -0.189 4.151 4.340 -0.000 0.000 0.232 255 R C 1.739 177.995 176.300 -0.074 0.000 1.117 255 R CA 1.515 57.590 56.100 -0.042 0.000 0.981 255 R CB -0.380 29.910 30.300 -0.015 0.000 0.870 255 R HN 0.364 nan 8.270 nan 0.000 0.451 256 Y N 0.592 120.779 120.300 -0.188 0.000 2.138 256 Y HA 0.069 4.618 4.550 -0.000 0.000 0.286 256 Y C 2.156 177.781 175.900 -0.458 0.000 1.115 256 Y CA 1.368 59.338 58.100 -0.217 0.000 1.105 256 Y CB -0.697 37.728 38.460 -0.058 0.000 1.004 256 Y HN 0.107 nan 8.280 nan 0.000 0.494 257 A N 0.871 123.597 122.820 -0.156 0.000 2.194 257 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 257 A C 1.749 179.075 177.584 -0.430 0.000 1.162 257 A CA 1.625 53.340 52.037 -0.537 0.000 0.674 257 A CB -1.200 17.115 19.000 -1.142 0.000 0.789 257 A HN 0.776 nan 8.150 nan 0.000 0.470 258 E N 0.267 120.274 120.200 -0.322 0.000 2.485 258 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 258 E C 1.521 177.957 176.600 -0.273 0.000 1.098 258 E CA 0.448 56.721 56.400 -0.212 0.000 0.878 258 E CB -0.280 29.334 29.700 -0.144 0.000 0.939 258 E HN 0.810 nan 8.360 nan 0.000 0.503 259 R N 0.106 120.299 120.500 -0.512 0.000 2.246 259 R HA 0.034 4.374 4.340 -0.000 0.000 0.199 259 R C 0.510 176.609 176.300 -0.336 0.000 0.984 259 R CA 0.048 55.843 56.100 -0.508 0.000 1.015 259 R CB -0.010 29.837 30.300 -0.755 0.000 0.930 259 R HN 0.214 nan 8.270 nan 0.000 0.475 260 W N 2.881 124.158 121.300 -0.038 0.000 3.269 260 W HA 0.332 4.992 4.660 -0.000 0.000 0.413 260 W C -0.119 176.404 176.519 0.007 0.000 1.057 260 W CA -1.074 56.284 57.345 0.022 0.000 1.953 260 W CB -0.301 29.185 29.460 0.045 0.000 1.053 260 W HN 0.032 nan 8.180 nan 0.000 0.753 261 K N 3.206 123.654 120.400 0.080 0.000 2.298 261 K HA 0.084 4.404 4.320 -0.000 0.000 0.280 261 K C -1.456 175.055 176.600 -0.148 0.000 1.032 261 K CA -0.819 55.442 56.287 -0.045 0.000 0.958 261 K CB 1.334 33.786 32.500 -0.081 0.000 0.978 261 K HN -0.195 nan 8.250 nan 0.000 0.472 262 P HA 0.141 nan 4.420 nan 0.000 0.250 262 P C -1.195 175.705 177.300 -0.666 0.000 1.808 262 P CA -0.285 62.479 63.100 -0.561 0.000 1.117 262 P CB -0.279 31.010 31.700 -0.686 0.000 1.602 263 W N -0.249 121.142 121.300 0.151 0.000 2.145 263 W HA 0.440 5.100 4.660 -0.000 0.000 0.370 263 W C 1.595 178.232 176.519 0.195 0.000 0.850 263 W CA -0.638 56.836 57.345 0.215 0.000 2.615 263 W CB 0.303 29.903 29.460 0.234 0.000 1.376 263 W HN -0.115 nan 8.180 nan 0.000 0.654 264 R N 0.081 120.760 120.500 0.297 0.000 2.159 264 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 264 R C 1.979 178.398 176.300 0.199 0.000 1.131 264 R CA 1.714 57.991 56.100 0.295 0.000 0.982 264 R CB -0.145 30.328 30.300 0.288 0.000 0.868 264 R HN 0.073 nan 8.270 nan 0.000 0.453 265 S N -0.387 115.341 115.700 0.048 0.000 2.419 265 S HA -0.129 4.340 4.470 -0.000 0.000 0.233 265 S C 1.259 175.673 174.600 -0.309 0.000 1.016 265 S CA 1.089 59.178 58.200 -0.184 0.000 0.974 265 S CB -0.161 62.854 63.200 -0.308 0.000 0.786 265 S HN 0.344 nan 8.310 nan 0.000 0.492 266 Y N 1.271 121.523 120.300 -0.081 0.000 2.269 266 Y HA 0.208 4.758 4.550 0.000 0.000 0.294 266 Y C 2.580 178.292 175.900 -0.313 0.000 1.120 266 Y CA 0.245 58.194 58.100 -0.251 0.000 1.159 266 Y CB -0.859 37.495 38.460 -0.178 0.000 1.024 266 Y HN 0.236 nan 8.280 nan 0.000 0.532 267 A N -0.060 122.726 122.820 -0.058 0.000 1.972 267 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 267 A C 2.234 179.627 177.584 -0.320 0.000 1.169 267 A CA 1.488 53.287 52.037 -0.397 0.000 0.635 267 A CB -1.053 17.476 19.000 -0.784 0.000 0.810 267 A HN 0.511 nan 8.150 nan 0.000 0.446 268 L N -0.510 120.645 121.223 -0.114 0.000 2.017 268 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 268 L C 2.373 178.988 176.870 -0.426 0.000 1.073 268 L CA 1.513 56.184 54.840 -0.282 0.000 0.745 268 L CB -0.244 41.482 42.059 -0.555 0.000 0.894 268 L HN 0.406 nan 8.230 nan 0.000 0.432 269 L N -1.059 119.972 121.223 -0.320 0.000 2.083 269 L HA -0.269 4.071 4.340 -0.000 0.000 0.209 269 L C 2.413 179.264 176.870 -0.032 0.000 1.083 269 L CA 1.528 56.316 54.840 -0.086 0.000 0.752 269 L CB -0.797 41.109 42.059 -0.255 0.000 0.899 269 L HN 0.389 nan 8.230 nan 0.000 0.433 270 H N -0.547 118.424 119.070 -0.165 0.000 2.321 270 H HA -0.127 4.429 4.556 -0.000 0.000 0.300 270 H C 2.373 177.605 175.328 -0.161 0.000 1.087 270 H CA 1.476 57.405 56.048 -0.199 0.000 1.319 270 H CB 0.092 29.656 29.762 -0.330 0.000 1.379 270 H HN 0.217 nan 8.280 nan 0.000 0.501 271 I N -0.440 120.017 120.570 -0.187 0.000 2.286 271 I HA -0.305 3.864 4.170 -0.000 0.000 0.248 271 I C 1.840 178.016 176.117 0.098 0.000 1.115 271 I CA 0.657 61.794 61.300 -0.272 0.000 1.392 271 I CB -0.188 37.575 38.000 -0.394 0.000 1.065 271 I HN 0.434 nan 8.210 nan 0.000 0.418 272 W N 0.512 121.842 121.300 0.051 0.000 2.358 272 W HA -0.194 4.466 4.660 -0.001 0.000 0.303 272 W C 2.142 178.640 176.519 -0.036 0.000 1.208 272 W CA 1.143 58.533 57.345 0.075 0.000 1.274 272 W CB -0.863 28.747 29.460 0.251 0.000 1.138 272 W HN 0.192 nan 8.180 nan 0.000 0.515 273 Y N -0.989 119.501 120.300 0.317 0.000 2.457 273 Y HA 0.130 4.680 4.550 -0.000 0.000 0.263 273 Y C 0.857 176.856 175.900 0.165 0.000 1.164 273 Y CA 0.438 58.687 58.100 0.247 0.000 1.274 273 Y CB -0.446 38.181 38.460 0.279 0.000 1.097 273 Y HN -0.402 nan 8.280 nan 0.000 0.523 274 T N 1.261 115.941 114.554 0.209 0.000 2.997 274 T HA 0.033 4.383 4.350 -0.000 0.000 0.311 274 T C 1.176 175.983 174.700 0.178 0.000 1.079 274 T CA -0.177 62.033 62.100 0.183 0.000 0.982 274 T CB 0.609 69.588 68.868 0.185 0.000 1.032 274 T HN 0.192 nan 8.240 nan 0.000 0.581 275 E N 3.761 124.041 120.200 0.134 0.000 2.246 275 E HA -0.211 4.139 4.350 -0.000 0.000 0.232 275 E C 1.397 178.056 176.600 0.099 0.000 1.087 275 E CA 2.139 58.596 56.400 0.094 0.000 0.964 275 E CB -0.340 29.407 29.700 0.078 0.000 0.827 275 E HN 0.731 nan 8.360 nan 0.000 0.476 276 G N -1.079 107.790 108.800 0.115 0.000 4.943 276 G HA2 0.266 4.226 3.960 -0.000 0.000 0.315 276 G HA3 0.266 4.226 3.960 -0.000 0.000 0.315 276 G C -1.533 173.438 174.900 0.119 0.000 1.437 276 G CA -0.513 44.642 45.100 0.091 0.000 1.027 276 G HN 0.180 nan 8.290 nan 0.000 0.567 277 W N 3.059 124.352 121.300 -0.013 0.000 2.332 277 W HA 0.531 5.191 4.660 -0.000 0.000 0.306 277 W C 0.412 176.875 176.519 -0.094 0.000 1.149 277 W CA -0.745 56.580 57.345 -0.034 0.000 1.271 277 W CB 0.890 30.341 29.460 -0.014 0.000 1.243 277 W HN 0.428 nan 8.180 nan 0.000 0.459 278 Q N 7.528 126.895 119.800 -0.721 0.000 2.337 278 Q HA 0.544 4.884 4.340 -0.000 0.000 0.266 278 Q C -2.436 172.729 176.000 -1.391 0.000 1.023 278 Q CA -2.456 52.883 55.803 -0.773 0.000 0.829 278 Q CB 1.897 30.392 28.738 -0.405 0.000 1.306 278 Q HN 0.250 nan 8.270 nan 0.000 0.449 279 P HA -0.124 nan 4.420 nan 0.000 0.264 279 P C -0.625 176.360 177.300 -0.524 0.000 1.179 279 P CA 0.181 62.633 63.100 -1.079 0.000 0.763 279 P CB 0.367 31.655 31.700 -0.686 0.000 0.806 280 D N 2.416 122.683 120.400 -0.222 0.000 2.660 280 D HA -0.095 4.545 4.640 -0.000 0.000 0.253 280 D C 0.759 177.019 176.300 -0.067 0.000 1.256 280 D CA 0.887 54.842 54.000 -0.076 0.000 0.914 280 D CB -0.080 40.770 40.800 0.083 0.000 1.137 280 D HN 0.327 nan 8.370 nan 0.000 0.542 281 E N 1.322 121.461 120.200 -0.102 0.000 1.954 281 E HA 0.137 4.487 4.350 -0.000 0.000 0.272 281 E C 0.038 176.618 176.600 -0.035 0.000 1.170 281 E CA 0.084 56.441 56.400 -0.072 0.000 1.101 281 E CB 0.109 29.763 29.700 -0.077 0.000 1.076 281 E HN 0.398 nan 8.360 nan 0.000 0.449 282 A N 0.000 122.810 122.820 -0.016 0.000 2.254 282 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 282 A CA 0.000 52.032 52.037 -0.007 0.000 0.836 282 A CB 0.000 19.000 19.000 0.000 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486