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 3cw7_1_D 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 0.000 176.199 176.300 -0.168 0.000 1.140 1 M CA 0.000 55.216 55.300 -0.139 0.000 0.988 1 M CB 0.000 32.514 32.600 -0.143 0.000 1.302 2 Y N 0.664 120.998 120.300 0.057 0.000 2.354 2 Y HA 0.785 5.336 4.550 0.001 0.000 0.322 2 Y C 1.020 176.981 175.900 0.103 0.000 1.253 2 Y CA 0.044 58.183 58.100 0.065 0.000 1.272 2 Y CB 1.485 39.976 38.460 0.053 0.000 1.255 2 Y HN 0.583 nan 8.280 nan 0.000 0.500 3 T N 3.159 117.870 114.554 0.262 0.000 2.886 3 T HA 0.705 5.056 4.350 0.001 0.000 0.292 3 T C -1.414 173.342 174.700 0.094 0.000 1.012 3 T CA -0.627 61.565 62.100 0.153 0.000 0.982 3 T CB 0.297 69.246 68.868 0.135 0.000 1.018 3 T HN 0.518 nan 8.240 nan 0.000 0.451 4 L N 4.316 125.569 121.223 0.051 0.000 2.370 4 L HA 0.588 4.929 4.340 0.001 0.000 0.266 4 L C 0.350 177.254 176.870 0.057 0.000 1.002 4 L CA -1.087 53.799 54.840 0.076 0.000 0.818 4 L CB 2.346 44.483 42.059 0.130 0.000 1.325 4 L HN 0.669 nan 8.230 nan 0.000 0.418 5 N N 0.602 119.344 118.700 0.069 0.000 2.458 5 N HA 0.613 5.354 4.740 0.001 0.000 0.271 5 N C -1.550 174.097 175.510 0.229 0.000 1.210 5 N CA -0.462 52.611 53.050 0.038 0.000 0.978 5 N CB 1.506 39.997 38.487 0.007 0.000 1.206 5 N HN 0.513 nan 8.380 nan 0.000 0.536 6 W N -0.242 121.114 121.300 0.094 0.000 3.248 6 W HA 0.322 4.982 4.660 0.001 0.000 0.311 6 W C -2.071 174.500 176.519 0.086 0.000 1.258 6 W CA -0.806 56.607 57.345 0.114 0.000 1.191 6 W CB 0.260 29.828 29.460 0.181 0.000 1.389 6 W HN 0.319 nan 8.180 nan 0.000 0.561 7 Q N 2.586 122.642 119.800 0.427 0.000 2.241 7 Q HA 0.537 4.878 4.340 0.001 0.000 0.254 7 Q C -2.304 173.875 176.000 0.299 0.000 0.917 7 Q CA -1.864 54.071 55.803 0.220 0.000 0.919 7 Q CB 1.933 30.728 28.738 0.095 0.000 1.237 7 Q HN 0.117 nan 8.270 nan 0.000 0.434 8 P HA 0.214 nan 4.420 nan 0.000 0.281 8 P C -2.422 174.862 177.300 -0.027 0.000 1.249 8 P CA -1.377 61.730 63.100 0.011 0.000 0.810 8 P CB 0.130 31.640 31.700 -0.316 0.000 1.008 9 P HA 0.259 nan 4.420 nan 0.000 0.279 9 P C -1.674 175.598 177.300 -0.046 0.000 1.252 9 P CA -0.216 62.879 63.100 -0.008 0.000 0.811 9 P CB 0.717 32.392 31.700 -0.042 0.000 1.035 10 Y N 0.478 120.679 120.300 -0.164 0.000 2.315 10 Y HA 0.197 4.747 4.550 0.001 0.000 0.324 10 Y C -0.560 175.090 175.900 -0.417 0.000 1.062 10 Y CA -1.129 56.681 58.100 -0.483 0.000 1.159 10 Y CB 1.086 38.956 38.460 -0.984 0.000 1.145 10 Y HN 0.273 nan 8.280 nan 0.000 0.442 11 D N 5.134 125.407 120.400 -0.211 0.000 2.508 11 D HA -0.009 4.632 4.640 0.001 0.000 0.224 11 D C 0.419 176.778 176.300 0.100 0.000 1.171 11 D CA 0.175 54.163 54.000 -0.021 0.000 1.006 11 D CB 0.071 40.815 40.800 -0.094 0.000 1.073 11 D HN 0.759 nan 8.370 nan 0.000 0.513 12 W N 1.538 122.972 121.300 0.224 0.000 2.363 12 W HA -0.164 4.496 4.660 0.001 0.000 0.296 12 W C 2.737 179.334 176.519 0.129 0.000 1.212 12 W CA 0.561 57.982 57.345 0.127 0.000 1.260 12 W CB -0.252 29.160 29.460 -0.080 0.000 1.131 12 W HN 0.289 nan 8.180 nan 0.000 0.530 13 S N -0.423 115.476 115.700 0.332 0.000 2.353 13 S HA -0.297 4.173 4.470 0.001 0.000 0.222 13 S C 1.552 176.274 174.600 0.203 0.000 1.035 13 S CA 1.814 60.153 58.200 0.231 0.000 1.025 13 S CB -0.777 62.539 63.200 0.194 0.000 0.902 13 S HN 0.444 nan 8.310 nan 0.000 0.440 14 W N 1.145 122.467 121.300 0.036 0.000 2.358 14 W HA -0.122 4.538 4.660 0.001 0.000 0.303 14 W C 2.224 178.730 176.519 -0.022 0.000 1.208 14 W CA 1.874 59.201 57.345 -0.029 0.000 1.274 14 W CB -0.455 28.928 29.460 -0.130 0.000 1.138 14 W HN 0.394 nan 8.180 nan 0.000 0.515 15 M N 0.490 120.222 119.600 0.221 0.000 2.067 15 M HA -0.155 4.326 4.480 0.001 0.000 0.260 15 M C 1.993 178.332 176.300 0.065 0.000 1.069 15 M CA 2.015 57.365 55.300 0.084 0.000 1.117 15 M CB -1.159 31.575 32.600 0.223 0.000 1.334 15 M HN 0.117 nan 8.290 nan 0.000 0.407 16 L N -0.615 120.730 121.223 0.203 0.000 2.079 16 L HA -0.116 4.224 4.340 0.001 0.000 0.210 16 L C 2.473 179.389 176.870 0.076 0.000 1.081 16 L CA 1.263 56.228 54.840 0.210 0.000 0.752 16 L CB -1.621 40.570 42.059 0.221 0.000 0.896 16 L HN 0.579 nan 8.230 nan 0.000 0.433 17 G N -0.385 108.402 108.800 -0.021 0.000 2.422 17 G HA2 -0.322 3.639 3.960 0.001 0.000 0.218 17 G HA3 -0.322 3.639 3.960 0.001 0.000 0.218 17 G C 1.480 176.285 174.900 -0.158 0.000 1.146 17 G CA 0.520 45.566 45.100 -0.091 0.000 0.769 17 G HN 0.312 nan 8.290 nan 0.000 0.547 18 F N 1.136 120.795 119.950 -0.486 0.000 2.146 18 F HA 0.090 4.618 4.527 0.001 0.000 0.298 18 F C 2.375 178.043 175.800 -0.220 0.000 1.096 18 F CA 1.116 58.819 58.000 -0.494 0.000 1.275 18 F CB -0.094 38.365 39.000 -0.901 0.000 1.008 18 F HN 0.042 nan 8.300 nan 0.000 0.480 19 L N -0.233 121.063 121.223 0.120 0.000 2.156 19 L HA -0.081 4.259 4.340 0.001 0.000 0.208 19 L C 2.784 179.693 176.870 0.065 0.000 1.095 19 L CA 0.866 55.787 54.840 0.135 0.000 0.770 19 L CB -1.238 40.959 42.059 0.230 0.000 0.914 19 L HN 0.211 nan 8.230 nan 0.000 0.439 20 A N 0.532 123.377 122.820 0.040 0.000 1.883 20 A HA -0.210 4.110 4.320 0.001 0.000 0.217 20 A C 2.527 180.082 177.584 -0.047 0.000 1.186 20 A CA 1.898 53.941 52.037 0.009 0.000 0.624 20 A CB -0.732 18.266 19.000 -0.004 0.000 0.822 20 A HN 0.388 nan 8.150 nan 0.000 0.444 21 A N -0.694 122.059 122.820 -0.111 0.000 2.067 21 A HA -0.082 4.238 4.320 0.001 0.000 0.219 21 A C 2.095 179.594 177.584 -0.141 0.000 1.158 21 A CA 1.357 53.312 52.037 -0.138 0.000 0.661 21 A CB -0.294 18.589 19.000 -0.195 0.000 0.801 21 A HN 0.558 nan 8.150 nan 0.000 0.452 22 R N -0.608 119.800 120.500 -0.154 0.000 2.362 22 R HA 0.361 4.702 4.340 0.001 0.000 0.227 22 R C 0.560 176.851 176.300 -0.016 0.000 0.905 22 R CA 0.297 56.332 56.100 -0.108 0.000 1.067 22 R CB 0.106 30.306 30.300 -0.167 0.000 1.078 22 R HN 0.380 nan 8.270 nan 0.000 0.516 23 A N 1.388 124.210 122.820 0.003 0.000 2.546 23 A HA 0.153 4.474 4.320 0.001 0.000 0.243 23 A C 0.252 177.860 177.584 0.040 0.000 1.063 23 A CA 0.112 52.173 52.037 0.040 0.000 0.757 23 A CB 0.356 19.369 19.000 0.022 0.000 0.991 23 A HN 0.036 nan 8.150 nan 0.000 0.503 24 V N 3.751 123.709 119.914 0.072 0.000 2.350 24 V HA 0.237 4.358 4.120 0.001 0.000 0.276 24 V C 0.960 177.099 176.094 0.075 0.000 1.028 24 V CA -0.176 62.174 62.300 0.084 0.000 0.860 24 V CB 1.118 33.027 31.823 0.144 0.000 0.990 24 V HN 1.066 nan 8.190 nan 0.000 0.453 25 S N 4.484 120.212 115.700 0.046 0.000 2.702 25 S HA 0.025 4.496 4.470 0.001 0.000 0.314 25 S C 1.226 175.857 174.600 0.051 0.000 1.244 25 S CA 0.990 59.210 58.200 0.034 0.000 1.058 25 S CB -0.084 63.125 63.200 0.015 0.000 0.783 25 S HN 1.239 nan 8.310 nan 0.000 0.503 26 S N 1.622 117.351 115.700 0.048 0.000 2.154 26 S HA -0.171 4.299 4.470 0.001 0.000 0.247 26 S C 0.897 175.619 174.600 0.203 0.000 1.170 26 S CA 1.047 59.289 58.200 0.070 0.000 1.419 26 S CB -1.610 61.624 63.200 0.057 0.000 1.768 26 S HN 0.692 nan 8.310 nan 0.000 0.587 27 V N 0.953 120.984 119.914 0.195 0.000 2.690 27 V HA 0.202 4.322 4.120 0.001 0.000 0.240 27 V C 0.692 176.899 176.094 0.188 0.000 1.078 27 V CA 1.175 63.610 62.300 0.225 0.000 1.102 27 V CB 0.031 31.986 31.823 0.220 0.000 0.800 27 V HN 0.521 nan 8.190 nan 0.000 0.479 28 E N -0.339 119.933 120.200 0.120 0.000 2.256 28 E HA 0.580 4.930 4.350 0.001 0.000 0.267 28 E C -1.154 175.440 176.600 -0.011 0.000 0.892 28 E CA -0.401 55.982 56.400 -0.028 0.000 0.775 28 E CB 2.068 31.723 29.700 -0.074 0.000 1.207 28 E HN 0.055 nan 8.360 nan 0.000 0.420 29 T N 1.476 115.974 114.554 -0.094 0.000 2.815 29 T HA 0.381 4.732 4.350 0.001 0.000 0.289 29 T C -0.780 173.790 174.700 -0.217 0.000 1.000 29 T CA -0.600 61.471 62.100 -0.050 0.000 0.958 29 T CB 0.932 69.877 68.868 0.130 0.000 0.944 29 T HN 0.177 nan 8.240 nan 0.000 0.442 30 V N 2.500 122.312 119.914 -0.170 0.000 2.495 30 V HA 0.948 5.068 4.120 0.001 0.000 0.298 30 V C 0.065 176.025 176.094 -0.223 0.000 1.031 30 V CA -0.746 61.457 62.300 -0.162 0.000 0.871 30 V CB 1.341 33.169 31.823 0.008 0.000 0.988 30 V HN 1.075 nan 8.190 nan 0.000 0.432 31 A N 2.628 125.242 122.820 -0.342 0.000 2.569 31 A HA 0.710 5.031 4.320 0.001 0.000 0.290 31 A C 0.269 177.763 177.584 -0.150 0.000 1.136 31 A CA -0.160 51.700 52.037 -0.295 0.000 0.710 31 A CB 1.440 20.128 19.000 -0.519 0.000 1.303 31 A HN 0.908 nan 8.150 nan 0.000 0.413 32 D N -0.555 119.811 120.400 -0.057 0.000 2.378 32 D HA -0.056 4.585 4.640 0.001 0.000 0.227 32 D C 1.037 177.354 176.300 0.028 0.000 1.012 32 D CA 1.455 55.463 54.000 0.013 0.000 0.905 32 D CB 0.064 40.884 40.800 0.034 0.000 0.895 32 D HN 0.401 nan 8.370 nan 0.000 0.532 33 S N -1.887 113.827 115.700 0.024 0.000 2.733 33 S HA 0.237 4.707 4.470 0.001 0.000 0.247 33 S C -0.077 174.609 174.600 0.143 0.000 1.043 33 S CA -0.725 57.519 58.200 0.073 0.000 1.066 33 S CB -0.483 62.790 63.200 0.122 0.000 1.045 33 S HN 0.534 nan 8.310 nan 0.000 0.586 34 Y N -1.552 118.754 120.300 0.011 0.000 2.662 34 Y HA 0.712 5.263 4.550 0.001 0.000 0.334 34 Y C -1.867 174.121 175.900 0.147 0.000 1.185 34 Y CA -2.006 56.114 58.100 0.032 0.000 1.074 34 Y CB 0.380 38.853 38.460 0.022 0.000 1.330 34 Y HN 0.074 nan 8.280 nan 0.000 0.458 35 Y N 2.177 122.596 120.300 0.198 0.000 2.446 35 Y HA 0.914 5.465 4.550 0.001 0.000 0.345 35 Y C -1.266 174.825 175.900 0.319 0.000 0.984 35 Y CA -0.677 57.540 58.100 0.195 0.000 1.058 35 Y CB 1.989 40.661 38.460 0.353 0.000 1.220 35 Y HN 1.115 nan 8.280 nan 0.000 0.455 36 A N 6.239 128.919 122.820 -0.233 0.000 2.520 36 A HA 0.893 5.214 4.320 0.001 0.000 0.298 36 A C -1.535 175.840 177.584 -0.348 0.000 1.051 36 A CA -0.921 51.067 52.037 -0.082 0.000 0.690 36 A CB 1.597 20.703 19.000 0.176 0.000 1.281 36 A HN 0.941 nan 8.150 nan 0.000 0.402 37 R N -0.046 120.280 120.500 -0.291 0.000 2.692 37 R HA 0.724 5.064 4.340 0.001 0.000 0.269 37 R C -0.429 175.670 176.300 -0.335 0.000 1.030 37 R CA -0.141 55.790 56.100 -0.283 0.000 0.882 37 R CB 1.026 31.272 30.300 -0.090 0.000 1.250 37 R HN 1.015 nan 8.270 nan 0.000 0.465 38 S N 1.130 116.672 115.700 -0.264 0.000 2.592 38 S HA 0.578 5.049 4.470 0.001 0.000 0.271 38 S C -0.223 174.361 174.600 -0.028 0.000 1.326 38 S CA -0.575 57.520 58.200 -0.175 0.000 1.024 38 S CB 1.012 64.211 63.200 -0.002 0.000 0.921 38 S HN 0.516 nan 8.310 nan 0.000 0.527 39 L N 0.802 122.027 121.223 0.004 0.000 2.505 39 L HA 0.796 5.136 4.340 0.001 0.000 0.259 39 L C -0.783 176.140 176.870 0.087 0.000 0.952 39 L CA -0.365 54.509 54.840 0.056 0.000 0.840 39 L CB 1.622 43.705 42.059 0.041 0.000 1.358 39 L HN 1.152 nan 8.230 nan 0.000 0.409 40 A N 3.266 126.153 122.820 0.112 0.000 2.413 40 A HA 0.928 5.249 4.320 0.001 0.000 0.307 40 A C -1.643 176.016 177.584 0.125 0.000 1.087 40 A CA -0.546 51.567 52.037 0.127 0.000 0.750 40 A CB 2.094 21.177 19.000 0.137 0.000 1.296 40 A HN 0.635 nan 8.150 nan 0.000 0.423 41 V N 2.237 122.237 119.914 0.144 0.000 2.568 41 V HA 0.581 4.701 4.120 0.001 0.000 0.276 41 V C 0.840 177.036 176.094 0.170 0.000 1.002 41 V CA 0.375 62.761 62.300 0.143 0.000 0.879 41 V CB 0.211 32.116 31.823 0.137 0.000 1.040 41 V HN 2.393 nan 8.190 nan 0.000 0.457 42 G N 4.947 113.817 108.800 0.116 0.000 2.557 42 G HA2 -0.293 3.667 3.960 0.001 0.000 0.292 42 G HA3 -0.293 3.667 3.960 0.001 0.000 0.292 42 G C 0.416 175.339 174.900 0.038 0.000 1.162 42 G CA 0.908 46.057 45.100 0.081 0.000 0.964 42 G HN 0.680 nan 8.290 nan 0.000 0.541 43 E N 0.023 120.193 120.200 -0.051 0.000 2.603 43 E HA 0.417 4.767 4.350 0.001 0.000 0.211 43 E C -0.537 175.941 176.600 -0.205 0.000 0.995 43 E CA -0.246 56.079 56.400 -0.125 0.000 0.990 43 E CB 0.262 29.859 29.700 -0.171 0.000 1.036 43 E HN 0.397 nan 8.360 nan 0.000 0.475 44 Y N 0.479 120.808 120.300 0.050 0.000 2.313 44 Y HA 0.488 5.038 4.550 0.001 0.000 0.332 44 Y C 0.403 176.339 175.900 0.060 0.000 1.071 44 Y CA -0.279 57.853 58.100 0.053 0.000 1.169 44 Y CB 0.960 39.448 38.460 0.047 0.000 1.192 44 Y HN -0.225 nan 8.280 nan 0.000 0.487 45 R N 1.302 121.923 120.500 0.202 0.000 2.774 45 R HA 0.840 5.181 4.340 0.001 0.000 0.272 45 R C -0.443 175.946 176.300 0.148 0.000 1.000 45 R CA -0.978 55.212 56.100 0.150 0.000 0.906 45 R CB 2.493 32.864 30.300 0.120 0.000 1.227 45 R HN 0.858 nan 8.270 nan 0.000 0.468 46 G N 0.073 108.934 108.800 0.102 0.000 2.348 46 G HA2 0.376 4.337 3.960 0.001 0.000 0.296 46 G HA3 0.376 4.337 3.960 0.001 0.000 0.296 46 G C -1.916 172.928 174.900 -0.092 0.000 1.258 46 G CA -0.485 44.655 45.100 0.068 0.000 0.868 46 G HN 0.323 nan 8.290 nan 0.000 0.488 47 V N 0.022 119.776 119.914 -0.267 0.000 2.604 47 V HA 0.680 4.800 4.120 0.001 0.000 0.305 47 V C -0.236 175.676 176.094 -0.303 0.000 1.043 47 V CA -0.604 61.399 62.300 -0.494 0.000 0.888 47 V CB 1.605 32.823 31.823 -1.009 0.000 0.995 47 V HN 0.666 nan 8.190 nan 0.000 0.429 48 V N 3.404 123.186 119.914 -0.220 0.000 2.581 48 V HA 0.642 4.762 4.120 0.001 0.000 0.303 48 V C 0.039 176.116 176.094 -0.028 0.000 1.041 48 V CA -0.341 61.925 62.300 -0.058 0.000 0.907 48 V CB 2.169 34.018 31.823 0.043 0.000 0.994 48 V HN 0.923 nan 8.190 nan 0.000 0.442 49 T N 3.345 117.923 114.554 0.041 0.000 2.881 49 T HA 0.715 5.066 4.350 0.001 0.000 0.290 49 T C -0.455 174.340 174.700 0.158 0.000 1.000 49 T CA -0.325 61.829 62.100 0.090 0.000 0.978 49 T CB 1.602 70.463 68.868 -0.011 0.000 0.997 49 T HN 0.957 nan 8.240 nan 0.000 0.443 50 A N 3.907 126.874 122.820 0.244 0.000 2.311 50 A HA 0.802 5.122 4.320 0.001 0.000 0.306 50 A C -0.583 177.037 177.584 0.060 0.000 1.189 50 A CA -0.622 51.512 52.037 0.162 0.000 0.791 50 A CB 0.330 19.461 19.000 0.220 0.000 1.172 50 A HN 0.862 nan 8.150 nan 0.000 0.481 51 I N 5.086 125.653 120.570 -0.005 0.000 2.390 51 I HA 0.304 4.474 4.170 0.001 0.000 0.283 51 I C -2.196 173.801 176.117 -0.201 0.000 1.016 51 I CA -2.239 59.031 61.300 -0.050 0.000 1.151 51 I CB 2.237 40.262 38.000 0.042 0.000 1.293 51 I HN 0.446 nan 8.210 nan 0.000 0.458 52 P HA 0.064 nan 4.420 nan 0.000 0.271 52 P C -0.976 176.178 177.300 -0.244 0.000 1.216 52 P CA -0.030 62.660 63.100 -0.682 0.000 0.776 52 P CB 1.125 31.834 31.700 -1.653 0.000 0.881 53 D N 2.551 122.901 120.400 -0.084 0.000 2.404 53 D HA 0.161 4.801 4.640 0.001 0.000 0.267 53 D C 1.395 177.699 176.300 0.006 0.000 1.194 53 D CA -0.422 53.546 54.000 -0.054 0.000 0.910 53 D CB 0.021 40.739 40.800 -0.136 0.000 1.090 53 D HN -0.026 nan 8.370 nan 0.000 0.511 54 I N 1.777 122.431 120.570 0.139 0.000 2.194 54 I HA -0.259 3.911 4.170 0.001 0.000 0.246 54 I C 2.381 178.608 176.117 0.183 0.000 1.093 54 I CA 1.151 62.622 61.300 0.284 0.000 1.355 54 I CB -1.657 36.490 38.000 0.245 0.000 1.046 54 I HN 0.417 nan 8.210 nan 0.000 0.413 55 A N 0.827 123.681 122.820 0.056 0.000 1.869 55 A HA -0.253 4.067 4.320 0.001 0.000 0.218 55 A C 2.374 179.851 177.584 -0.179 0.000 1.203 55 A CA 2.264 54.286 52.037 -0.025 0.000 0.638 55 A CB -0.651 18.332 19.000 -0.028 0.000 0.831 55 A HN 0.316 nan 8.150 nan 0.000 0.450 56 R N -1.182 119.186 120.500 -0.220 0.000 2.356 56 R HA 0.197 4.538 4.340 0.001 0.000 0.234 56 R C -0.468 175.540 176.300 -0.486 0.000 0.929 56 R CA 0.092 55.979 56.100 -0.355 0.000 1.084 56 R CB -0.993 29.173 30.300 -0.225 0.000 1.105 56 R HN 0.807 nan 8.270 nan 0.000 0.515 57 H N -1.699 117.037 119.070 -0.557 0.000 2.692 57 H HA -0.201 4.355 4.556 0.001 0.000 0.316 57 H C -0.493 173.892 175.328 -1.572 0.000 1.176 57 H CA 0.780 56.114 56.048 -1.190 0.000 1.142 57 H CB -1.107 28.221 29.762 -0.723 0.000 1.475 57 H HN 0.122 nan 8.280 nan 0.000 0.423 58 T N 0.608 114.401 114.554 -1.269 0.000 2.906 58 T HA 0.556 4.907 4.350 0.001 0.000 0.295 58 T C -1.044 173.360 174.700 -0.494 0.000 1.075 58 T CA -0.836 60.797 62.100 -0.778 0.000 1.005 58 T CB 1.908 70.462 68.868 -0.524 0.000 1.136 58 T HN 0.216 nan 8.240 nan 0.000 0.498 59 L N 3.825 124.943 121.223 -0.175 0.000 2.333 59 L HA 0.541 4.881 4.340 0.001 0.000 0.280 59 L C -1.041 175.698 176.870 -0.219 0.000 1.004 59 L CA -0.411 54.385 54.840 -0.073 0.000 0.820 59 L CB 1.123 43.271 42.059 0.148 0.000 1.247 59 L HN 0.650 nan 8.230 nan 0.000 0.416 60 H N 6.456 125.518 119.070 -0.013 0.000 2.552 60 H HA 0.471 5.028 4.556 0.001 0.000 0.311 60 H C -0.579 174.768 175.328 0.032 0.000 1.071 60 H CA -0.447 55.604 56.048 0.005 0.000 1.307 60 H CB 1.390 31.134 29.762 -0.030 0.000 1.416 60 H HN 0.393 nan 8.280 nan 0.000 0.464 61 I N 2.993 123.685 120.570 0.204 0.000 2.404 61 I HA 0.162 4.332 4.170 0.001 0.000 0.293 61 I C 0.394 176.629 176.117 0.197 0.000 0.992 61 I CA -0.615 60.798 61.300 0.189 0.000 1.149 61 I CB 1.499 39.620 38.000 0.201 0.000 1.315 61 I HN 0.525 nan 8.210 nan 0.000 0.446 62 N N 6.133 124.915 118.700 0.137 0.000 2.284 62 N HA 0.657 5.397 4.740 0.001 0.000 0.300 62 N C -1.629 173.942 175.510 0.101 0.000 1.047 62 N CA -0.439 52.673 53.050 0.103 0.000 0.821 62 N CB 1.630 40.134 38.487 0.029 0.000 1.337 62 N HN 0.486 nan 8.380 nan 0.000 0.482 63 L N 1.882 123.186 121.223 0.135 0.000 2.346 63 L HA 0.536 4.877 4.340 0.001 0.000 0.276 63 L C 0.473 177.395 176.870 0.086 0.000 1.006 63 L CA -0.983 53.920 54.840 0.105 0.000 0.817 63 L CB 1.820 43.975 42.059 0.161 0.000 1.272 63 L HN 0.675 nan 8.230 nan 0.000 0.421 64 S N 1.357 117.091 115.700 0.056 0.000 2.608 64 S HA 0.281 4.752 4.470 0.001 0.000 0.261 64 S C 1.245 175.935 174.600 0.150 0.000 1.314 64 S CA -0.032 58.251 58.200 0.138 0.000 0.992 64 S CB 1.344 64.661 63.200 0.195 0.000 0.935 64 S HN 0.721 nan 8.310 nan 0.000 0.564 65 A N 1.315 124.238 122.820 0.172 0.000 1.940 65 A HA 0.084 4.405 4.320 0.001 0.000 0.219 65 A C 2.170 179.837 177.584 0.138 0.000 1.176 65 A CA 1.695 53.812 52.037 0.133 0.000 0.631 65 A CB -1.807 17.262 19.000 0.115 0.000 0.814 65 A HN 1.224 nan 8.150 nan 0.000 0.446 66 G N -1.128 107.775 108.800 0.171 0.000 2.625 66 G HA2 0.075 4.035 3.960 0.001 0.000 0.214 66 G HA3 0.075 4.035 3.960 0.001 0.000 0.214 66 G C 1.217 176.236 174.900 0.199 0.000 1.132 66 G CA 0.838 46.053 45.100 0.192 0.000 0.782 66 G HN 0.463 nan 8.290 nan 0.000 0.538 67 L N -0.780 120.521 121.223 0.129 0.000 2.672 67 L HA 0.214 4.555 4.340 0.001 0.000 0.236 67 L C 2.207 179.077 176.870 -0.001 0.000 1.092 67 L CA -0.129 54.755 54.840 0.075 0.000 0.887 67 L CB 0.114 42.214 42.059 0.068 0.000 1.168 67 L HN -0.018 nan 8.230 nan 0.000 0.502 68 E N 1.003 121.226 120.200 0.038 0.000 2.108 68 E HA -0.231 4.119 4.350 0.001 0.000 0.203 68 E C -0.379 176.183 176.600 -0.063 0.000 1.022 68 E CA 1.700 58.123 56.400 0.037 0.000 0.823 68 E CB -1.453 28.288 29.700 0.068 0.000 0.744 68 E HN 0.369 nan 8.360 nan 0.000 0.456 69 P HA -0.132 nan 4.420 nan 0.000 0.216 69 P C 1.051 178.145 177.300 -0.344 0.000 1.150 69 P CA 1.441 64.345 63.100 -0.326 0.000 0.843 69 P CB 0.058 31.353 31.700 -0.675 0.000 0.787 70 V N -5.481 114.226 119.914 -0.345 0.000 2.887 70 V HA 0.600 4.720 4.120 0.001 0.000 0.370 70 V C 1.487 177.499 176.094 -0.137 0.000 1.322 70 V CA -0.001 62.167 62.300 -0.219 0.000 1.267 70 V CB -0.604 31.105 31.823 -0.190 0.000 1.344 70 V HN -0.050 nan 8.190 nan 0.000 0.573 71 A N 1.624 124.360 122.820 -0.140 0.000 1.892 71 A HA -0.098 4.222 4.320 0.001 0.000 0.218 71 A C 2.473 179.900 177.584 -0.261 0.000 1.188 71 A CA 2.680 54.593 52.037 -0.206 0.000 0.631 71 A CB -0.807 18.029 19.000 -0.274 0.000 0.822 71 A HN 1.220 nan 8.150 nan 0.000 0.447 72 A N -0.740 121.955 122.820 -0.208 0.000 1.883 72 A HA -0.243 4.077 4.320 0.001 0.000 0.217 72 A C 2.023 179.546 177.584 -0.101 0.000 1.186 72 A CA 2.003 53.944 52.037 -0.160 0.000 0.624 72 A CB -0.616 18.324 19.000 -0.100 0.000 0.822 72 A HN 0.668 nan 8.150 nan 0.000 0.444 73 E N -1.035 119.121 120.200 -0.072 0.000 2.110 73 E HA -0.177 4.174 4.350 0.001 0.000 0.193 73 E C 1.972 178.557 176.600 -0.026 0.000 0.988 73 E CA 1.258 57.638 56.400 -0.033 0.000 0.804 73 E CB -0.242 29.450 29.700 -0.013 0.000 0.745 73 E HN 0.673 nan 8.360 nan 0.000 0.458 74 C N 0.230 119.505 119.300 -0.042 0.000 2.440 74 C HA -0.075 4.385 4.460 0.001 0.000 0.278 74 C C 2.458 177.440 174.990 -0.013 0.000 1.295 74 C CA 0.369 59.377 59.018 -0.018 0.000 1.738 74 C CB -0.829 26.898 27.740 -0.022 0.000 1.987 74 C HN 0.455 nan 8.230 nan 0.000 0.492 75 L N 0.880 122.066 121.223 -0.062 0.000 2.093 75 L HA -0.106 4.235 4.340 0.001 0.000 0.208 75 L C 2.852 179.731 176.870 0.015 0.000 1.085 75 L CA 1.466 56.287 54.840 -0.032 0.000 0.755 75 L CB -0.752 41.246 42.059 -0.102 0.000 0.904 75 L HN 0.320 nan 8.230 nan 0.000 0.435 76 A N 0.149 122.969 122.820 -0.001 0.000 1.930 76 A HA -0.176 4.144 4.320 0.001 0.000 0.217 76 A C 2.333 179.931 177.584 0.022 0.000 1.175 76 A CA 1.338 53.384 52.037 0.015 0.000 0.627 76 A CB -0.258 18.744 19.000 0.004 0.000 0.815 76 A HN 0.280 nan 8.150 nan 0.000 0.443 77 K N -0.927 119.484 120.400 0.017 0.000 2.057 77 K HA -0.102 4.218 4.320 0.001 0.000 0.207 77 K C 2.005 178.608 176.600 0.005 0.000 1.049 77 K CA 1.492 57.783 56.287 0.008 0.000 0.931 77 K CB -0.255 32.254 32.500 0.015 0.000 0.714 77 K HN 0.368 nan 8.250 nan 0.000 0.440 78 M N 0.631 120.266 119.600 0.059 0.000 2.200 78 M HA -0.096 4.384 4.480 0.001 0.000 0.265 78 M C 2.437 178.848 176.300 0.185 0.000 1.066 78 M CA 1.548 56.927 55.300 0.132 0.000 1.127 78 M CB -1.045 31.699 32.600 0.240 0.000 1.379 78 M HN 0.132 nan 8.290 nan 0.000 0.420 79 S N -0.032 115.757 115.700 0.148 0.000 2.423 79 S HA -0.071 4.400 4.470 0.001 0.000 0.231 79 S C 2.031 176.689 174.600 0.097 0.000 1.014 79 S CA 0.700 58.997 58.200 0.162 0.000 0.965 79 S CB -0.327 62.945 63.200 0.121 0.000 0.785 79 S HN 0.457 nan 8.310 nan 0.000 0.495 80 R N -0.058 120.457 120.500 0.025 0.000 2.100 80 R HA 0.210 4.550 4.340 0.001 0.000 0.220 80 R C 2.309 178.544 176.300 -0.109 0.000 1.091 80 R CA 0.963 57.045 56.100 -0.029 0.000 0.986 80 R CB -0.509 29.766 30.300 -0.041 0.000 0.888 80 R HN 0.424 nan 8.270 nan 0.000 0.444 81 L N -0.051 121.056 121.223 -0.193 0.000 2.093 81 L HA -0.062 4.279 4.340 0.001 0.000 0.208 81 L C 1.162 177.729 176.870 -0.504 0.000 1.085 81 L CA 1.825 56.407 54.840 -0.429 0.000 0.755 81 L CB -0.180 41.476 42.059 -0.672 0.000 0.904 81 L HN -0.011 nan 8.230 nan 0.000 0.435 82 F N -0.235 119.692 119.950 -0.038 0.000 2.693 82 F HA 0.216 4.744 4.527 0.001 0.000 0.303 82 F C 0.867 176.673 175.800 0.009 0.000 1.097 82 F CA -0.155 57.843 58.000 -0.003 0.000 1.330 82 F CB -0.604 38.449 39.000 0.087 0.000 1.067 82 F HN 0.110 nan 8.300 nan 0.000 0.565 83 D N 0.766 121.224 120.400 0.096 0.000 2.708 83 D HA -0.224 4.416 4.640 0.001 0.000 0.236 83 D C 1.090 177.458 176.300 0.114 0.000 1.146 83 D CA 0.373 54.404 54.000 0.052 0.000 0.662 83 D CB -1.080 39.698 40.800 -0.036 0.000 1.059 83 D HN 0.326 nan 8.370 nan 0.000 0.428 84 L N -0.348 120.993 121.223 0.197 0.000 2.265 84 L HA -0.226 4.114 4.340 0.001 0.000 0.215 84 L C 2.581 179.558 176.870 0.178 0.000 1.117 84 L CA 1.617 56.607 54.840 0.250 0.000 0.782 84 L CB -0.468 41.755 42.059 0.273 0.000 0.914 84 L HN 0.326 nan 8.230 nan 0.000 0.441 85 Q N -0.341 119.528 119.800 0.115 0.000 2.369 85 Q HA -0.076 4.264 4.340 0.001 0.000 0.206 85 Q C 1.173 177.198 176.000 0.041 0.000 0.963 85 Q CA 0.471 56.323 55.803 0.082 0.000 0.894 85 Q CB -1.107 27.674 28.738 0.071 0.000 0.965 85 Q HN 0.367 nan 8.270 nan 0.000 0.475 86 C N 2.600 121.904 119.300 0.007 0.000 2.596 86 C HA 0.155 4.615 4.460 0.001 0.000 0.414 86 C C 0.122 175.031 174.990 -0.136 0.000 1.396 86 C CA -0.221 58.734 59.018 -0.105 0.000 1.698 86 C CB -0.925 26.699 27.740 -0.192 0.000 2.572 86 C HN 0.604 nan 8.230 nan 0.000 0.604 87 N N 7.148 125.722 118.700 -0.211 0.000 2.699 87 N HA 0.301 5.042 4.740 0.001 0.000 0.232 87 N C -1.189 174.136 175.510 -0.308 0.000 1.027 87 N CA -2.090 50.848 53.050 -0.186 0.000 0.920 87 N CB 1.305 39.712 38.487 -0.134 0.000 1.148 87 N HN 0.520 nan 8.380 nan 0.000 0.509 88 P HA -0.220 nan 4.420 nan 0.000 0.219 88 P C 1.069 178.195 177.300 -0.289 0.000 1.146 88 P CA 1.185 64.073 63.100 -0.353 0.000 0.808 88 P CB 0.371 31.897 31.700 -0.290 0.000 0.779 89 Q N 0.011 119.691 119.800 -0.200 0.000 2.170 89 Q HA -0.117 4.223 4.340 0.001 0.000 0.203 89 Q C 2.120 178.020 176.000 -0.167 0.000 0.976 89 Q CA 1.246 56.959 55.803 -0.150 0.000 0.858 89 Q CB -0.676 28.007 28.738 -0.093 0.000 0.907 89 Q HN 0.227 nan 8.270 nan 0.000 0.433 90 I N 0.424 120.868 120.570 -0.211 0.000 2.333 90 I HA -0.174 3.996 4.170 0.001 0.000 0.246 90 I C 2.233 178.140 176.117 -0.350 0.000 1.106 90 I CA 0.513 61.694 61.300 -0.198 0.000 1.411 90 I CB -0.020 37.886 38.000 -0.157 0.000 1.082 90 I HN 0.080 nan 8.210 nan 0.000 0.420 91 V N 1.314 120.833 119.914 -0.657 0.000 2.295 91 V HA -0.257 3.864 4.120 0.001 0.000 0.246 91 V C 2.085 177.896 176.094 -0.472 0.000 1.049 91 V CA 1.864 63.606 62.300 -0.929 0.000 1.024 91 V CB -0.840 30.267 31.823 -1.193 0.000 0.648 91 V HN 0.456 nan 8.190 nan 0.000 0.447 92 N N 0.954 119.434 118.700 -0.367 0.000 2.244 92 N HA -0.085 4.655 4.740 0.001 0.000 0.183 92 N C 1.876 177.304 175.510 -0.137 0.000 1.016 92 N CA 1.456 54.360 53.050 -0.243 0.000 0.866 92 N CB -0.449 37.905 38.487 -0.222 0.000 0.980 92 N HN 0.547 nan 8.380 nan 0.000 0.430 93 G N 0.076 108.805 108.800 -0.117 0.000 2.535 93 G HA2 -0.007 3.954 3.960 0.001 0.000 0.218 93 G HA3 -0.007 3.954 3.960 0.001 0.000 0.218 93 G C 1.396 176.302 174.900 0.009 0.000 1.122 93 G CA 0.943 46.015 45.100 -0.046 0.000 0.769 93 G HN 0.432 nan 8.290 nan 0.000 0.549 94 A N -0.131 122.706 122.820 0.028 0.000 1.984 94 A HA 0.424 4.745 4.320 0.001 0.000 0.203 94 A C 2.148 179.823 177.584 0.152 0.000 1.292 94 A CA 0.073 52.195 52.037 0.142 0.000 0.782 94 A CB -0.026 19.178 19.000 0.339 0.000 0.924 94 A HN 0.229 nan 8.150 nan 0.000 0.475 95 L N -0.488 120.782 121.223 0.080 0.000 2.291 95 L HA 0.139 4.479 4.340 0.001 0.000 0.214 95 L C 1.955 178.858 176.870 0.055 0.000 1.120 95 L CA 0.604 55.489 54.840 0.074 0.000 0.799 95 L CB -0.913 41.060 42.059 -0.143 0.000 0.925 95 L HN 0.638 nan 8.230 nan 0.000 0.446 96 G N 0.257 109.057 108.800 0.001 0.000 2.583 96 G HA2 -0.398 3.563 3.960 0.001 0.000 0.292 96 G HA3 -0.398 3.563 3.960 0.001 0.000 0.292 96 G C 1.031 175.920 174.900 -0.019 0.000 1.203 96 G CA 0.510 45.614 45.100 0.006 0.000 0.987 96 G HN 0.137 nan 8.290 nan 0.000 0.554 97 R N -0.414 120.106 120.500 0.033 0.000 2.136 97 R HA -0.172 4.169 4.340 0.001 0.000 0.242 97 R C 2.805 179.112 176.300 0.011 0.000 1.131 97 R CA 2.610 58.734 56.100 0.041 0.000 0.937 97 R CB -1.181 29.177 30.300 0.097 0.000 0.863 97 R HN 0.731 nan 8.270 nan 0.000 0.435 98 L N -0.038 121.205 121.223 0.034 0.000 2.103 98 L HA -0.170 4.170 4.340 0.001 0.000 0.215 98 L C 1.906 178.573 176.870 -0.338 0.000 1.080 98 L CA 2.482 57.281 54.840 -0.067 0.000 0.764 98 L CB -0.796 41.166 42.059 -0.161 0.000 0.890 98 L HN 0.373 nan 8.230 nan 0.000 0.435 99 G N -2.774 105.752 108.800 -0.458 0.000 3.126 99 G HA2 0.227 4.187 3.960 0.001 0.000 0.224 99 G HA3 0.227 4.187 3.960 0.001 0.000 0.224 99 G C 1.422 176.158 174.900 -0.273 0.000 1.142 99 G CA 0.360 45.031 45.100 -0.716 0.000 0.759 99 G HN 0.554 nan 8.290 nan 0.000 0.550 100 A N 0.949 123.680 122.820 -0.148 0.000 2.019 100 A HA 0.311 4.631 4.320 0.001 0.000 0.219 100 A C 2.609 180.170 177.584 -0.037 0.000 1.164 100 A CA 1.997 53.990 52.037 -0.074 0.000 0.644 100 A CB -0.297 18.681 19.000 -0.037 0.000 0.805 100 A HN 0.582 nan 8.150 nan 0.000 0.449 101 A N -0.243 122.569 122.820 -0.012 0.000 1.930 101 A HA 0.053 4.373 4.320 0.001 0.000 0.215 101 A C 1.541 179.127 177.584 0.003 0.000 1.176 101 A CA 0.709 52.755 52.037 0.016 0.000 0.632 101 A CB -0.032 18.999 19.000 0.051 0.000 0.819 101 A HN 0.468 nan 8.150 nan 0.000 0.445 102 R N -0.087 120.417 120.500 0.007 0.000 2.868 102 R HA 0.203 4.544 4.340 0.001 0.000 0.289 102 R C -2.258 173.996 176.300 -0.077 0.000 1.443 102 R CA -1.481 54.575 56.100 -0.072 0.000 1.651 102 R CB 0.604 30.783 30.300 -0.202 0.000 1.242 102 R HN 0.304 nan 8.270 nan 0.000 0.621 103 P HA -0.153 nan 4.420 nan 0.000 0.226 103 P C 0.880 178.052 177.300 -0.213 0.000 1.146 103 P CA 1.223 64.243 63.100 -0.132 0.000 0.773 103 P CB 0.319 31.952 31.700 -0.111 0.000 0.772 104 G N -0.118 108.536 108.800 -0.244 0.000 3.233 104 G HA2 0.087 4.047 3.960 0.001 0.000 0.227 104 G HA3 0.087 4.047 3.960 0.001 0.000 0.227 104 G C 0.471 175.036 174.900 -0.559 0.000 1.175 104 G CA -0.237 44.655 45.100 -0.347 0.000 0.781 104 G HN 0.191 nan 8.290 nan 0.000 0.542 105 L N 1.275 122.136 121.223 -0.604 0.000 2.485 105 L HA 0.375 4.716 4.340 0.001 0.000 0.275 105 L C -0.398 176.035 176.870 -0.729 0.000 1.207 105 L CA 0.567 54.866 54.840 -0.901 0.000 0.855 105 L CB 0.606 41.997 42.059 -1.115 0.000 1.114 105 L HN 0.072 nan 8.230 nan 0.000 0.485 106 R N 3.657 123.728 120.500 -0.716 0.000 2.867 106 R HA 0.461 4.802 4.340 0.001 0.000 0.268 106 R C -1.222 174.930 176.300 -0.247 0.000 1.014 106 R CA -1.068 54.764 56.100 -0.446 0.000 0.946 106 R CB 1.491 31.373 30.300 -0.697 0.000 1.208 106 R HN 0.511 nan 8.270 nan 0.000 0.477 107 L N 3.549 124.681 121.223 -0.152 0.000 2.268 107 L HA 0.427 4.767 4.340 0.001 0.000 0.289 107 L C -2.294 174.420 176.870 -0.259 0.000 1.064 107 L CA -1.779 52.900 54.840 -0.270 0.000 0.824 107 L CB 0.825 42.636 42.059 -0.414 0.000 1.202 107 L HN 0.300 nan 8.230 nan 0.000 0.433 108 P HA 0.207 nan 4.420 nan 0.000 0.265 108 P C 0.132 177.256 177.300 -0.293 0.000 1.222 108 P CA 0.049 62.935 63.100 -0.357 0.000 0.767 108 P CB 0.734 32.033 31.700 -0.668 0.000 0.801 109 G N 2.389 111.021 108.800 -0.280 0.000 2.829 109 G HA2 0.510 4.471 3.960 0.001 0.000 0.173 109 G HA3 0.510 4.471 3.960 0.001 0.000 0.173 109 G C -0.441 174.307 174.900 -0.254 0.000 1.476 109 G CA -0.141 44.803 45.100 -0.260 0.000 1.072 109 G HN 0.691 nan 8.290 nan 0.000 0.577 110 C N -3.404 115.754 119.300 -0.237 0.000 3.288 110 C HA 0.659 5.119 4.460 0.001 0.000 0.318 110 C C 0.991 175.877 174.990 -0.172 0.000 1.356 110 C CA -0.326 58.566 59.018 -0.211 0.000 1.359 110 C CB 1.182 28.791 27.740 -0.219 0.000 1.688 110 C HN 0.670 nan 8.230 nan 0.000 0.467 111 V N 0.572 120.402 119.914 -0.140 0.000 3.354 111 V HA 0.227 4.348 4.120 0.001 0.000 0.258 111 V C 0.125 176.191 176.094 -0.047 0.000 1.159 111 V CA 2.268 64.519 62.300 -0.082 0.000 1.125 111 V CB -0.567 31.230 31.823 -0.042 0.000 0.774 111 V HN 1.012 nan 8.190 nan 0.000 0.464 112 D N -2.553 117.807 120.400 -0.067 0.000 2.878 112 D HA 0.486 5.126 4.640 0.001 0.000 0.211 112 D C 0.592 176.892 176.300 -0.002 0.000 1.271 112 D CA 0.319 54.317 54.000 -0.003 0.000 0.845 112 D CB 1.618 42.438 40.800 0.034 0.000 1.679 112 D HN 0.018 nan 8.370 nan 0.000 0.536 113 A N 3.005 125.872 122.820 0.078 0.000 1.908 113 A HA -0.116 4.205 4.320 0.001 0.000 0.218 113 A C 1.899 179.649 177.584 0.276 0.000 1.181 113 A CA 1.392 53.511 52.037 0.136 0.000 0.627 113 A CB -0.775 18.388 19.000 0.272 0.000 0.818 113 A HN 0.640 nan 8.150 nan 0.000 0.445 114 F N 0.863 120.894 119.950 0.135 0.000 2.069 114 F HA -0.184 4.343 4.527 0.001 0.000 0.298 114 F C 2.179 178.018 175.800 0.065 0.000 1.113 114 F CA 2.234 60.309 58.000 0.124 0.000 1.214 114 F CB -0.622 38.450 39.000 0.121 0.000 0.978 114 F HN 0.456 nan 8.300 nan 0.000 0.474 115 E N -0.320 119.725 120.200 -0.258 0.000 2.070 115 E HA -0.375 3.975 4.350 0.001 0.000 0.197 115 E C 2.238 178.526 176.600 -0.521 0.000 1.004 115 E CA 1.681 57.636 56.400 -0.741 0.000 0.805 115 E CB -0.347 28.797 29.700 -0.927 0.000 0.744 115 E HN 0.501 nan 8.360 nan 0.000 0.451 116 Q N 0.063 119.702 119.800 -0.267 0.000 2.124 116 Q HA -0.075 4.265 4.340 0.001 0.000 0.202 116 Q C 1.957 177.959 176.000 0.003 0.000 0.977 116 Q CA 2.000 57.713 55.803 -0.151 0.000 0.850 116 Q CB -0.786 27.835 28.738 -0.196 0.000 0.901 116 Q HN 0.355 nan 8.270 nan 0.000 0.429 117 G N -0.487 108.365 108.800 0.086 0.000 2.418 117 G HA2 -0.197 3.763 3.960 0.001 0.000 0.217 117 G HA3 -0.197 3.763 3.960 0.001 0.000 0.217 117 G C 1.450 176.302 174.900 -0.080 0.000 1.158 117 G CA 0.988 46.093 45.100 0.008 0.000 0.771 117 G HN 0.303 nan 8.290 nan 0.000 0.545 118 V N 0.870 120.666 119.914 -0.197 0.000 2.295 118 V HA -0.199 3.922 4.120 0.001 0.000 0.246 118 V C 2.934 179.045 176.094 0.028 0.000 1.049 118 V CA 2.082 64.317 62.300 -0.108 0.000 1.024 118 V CB -0.474 31.296 31.823 -0.089 0.000 0.648 118 V HN 0.340 nan 8.190 nan 0.000 0.447 119 R N 0.084 120.608 120.500 0.040 0.000 2.120 119 R HA -0.083 4.258 4.340 0.001 0.000 0.234 119 R C 2.372 178.773 176.300 0.169 0.000 1.123 119 R CA 1.319 57.481 56.100 0.103 0.000 0.975 119 R CB -0.528 29.816 30.300 0.072 0.000 0.866 119 R HN 0.550 nan 8.270 nan 0.000 0.446 120 A N 1.283 124.216 122.820 0.188 0.000 1.898 120 A HA -0.098 4.223 4.320 0.001 0.000 0.216 120 A C 2.123 179.862 177.584 0.258 0.000 1.181 120 A CA 1.011 53.237 52.037 0.316 0.000 0.620 120 A CB -0.311 18.855 19.000 0.276 0.000 0.819 120 A HN 0.140 nan 8.150 nan 0.000 0.442 121 I N -0.321 120.335 120.570 0.143 0.000 2.163 121 I HA -0.194 3.976 4.170 0.001 0.000 0.240 121 I C 1.863 178.032 176.117 0.087 0.000 1.081 121 I CA 1.052 62.417 61.300 0.107 0.000 1.353 121 I CB -0.240 37.793 38.000 0.055 0.000 1.054 121 I HN 0.223 nan 8.210 nan 0.000 0.407 122 L N 0.512 121.778 121.223 0.072 0.000 2.622 122 L HA -0.010 4.330 4.340 0.001 0.000 0.233 122 L C 1.955 178.848 176.870 0.039 0.000 1.156 122 L CA 0.501 55.368 54.840 0.046 0.000 0.866 122 L CB -0.649 41.437 42.059 0.045 0.000 0.980 122 L HN 0.300 nan 8.230 nan 0.000 0.448 123 G N -1.341 107.503 108.800 0.074 0.000 3.126 123 G HA2 0.053 4.013 3.960 0.001 0.000 0.224 123 G HA3 0.053 4.013 3.960 0.001 0.000 0.224 123 G C 0.519 175.392 174.900 -0.046 0.000 1.142 123 G CA -0.343 44.780 45.100 0.039 0.000 0.759 123 G HN 0.269 nan 8.290 nan 0.000 0.550 124 Q N 0.005 119.786 119.800 -0.032 0.000 2.289 124 Q HA 0.321 4.661 4.340 0.001 0.000 0.273 124 Q C 0.691 176.563 176.000 -0.215 0.000 1.029 124 Q CA -0.321 55.387 55.803 -0.158 0.000 0.896 124 Q CB 1.151 29.858 28.738 -0.052 0.000 1.182 124 Q HN 0.128 nan 8.270 nan 0.000 0.385 125 L N 2.001 123.020 121.223 -0.339 0.000 4.555 125 L HA -0.256 4.084 4.340 0.001 0.000 0.431 125 L C -0.578 176.138 176.870 -0.256 0.000 1.136 125 L CA 1.390 56.045 54.840 -0.308 0.000 0.972 125 L CB -1.358 40.567 42.059 -0.224 0.000 1.999 125 L HN 0.494 nan 8.230 nan 0.000 0.900 126 V N -3.697 116.080 119.914 -0.227 0.000 3.046 126 V HA 0.929 5.050 4.120 0.001 0.000 0.316 126 V C 0.726 176.708 176.094 -0.187 0.000 1.104 126 V CA -0.268 61.926 62.300 -0.178 0.000 1.006 126 V CB 1.692 33.444 31.823 -0.118 0.000 1.058 126 V HN 0.513 nan 8.190 nan 0.000 0.440 127 S N 1.107 116.714 115.700 -0.155 0.000 2.596 127 S HA 0.255 4.725 4.470 0.001 0.000 0.260 127 S C 1.000 175.521 174.600 -0.132 0.000 1.336 127 S CA 0.291 58.402 58.200 -0.148 0.000 0.993 127 S CB 1.186 64.316 63.200 -0.117 0.000 0.923 127 S HN 0.995 nan 8.310 nan 0.000 0.567 128 V N 1.816 121.646 119.914 -0.140 0.000 2.270 128 V HA -0.105 4.016 4.120 0.001 0.000 0.245 128 V C 3.013 179.045 176.094 -0.103 0.000 1.043 128 V CA 2.265 64.483 62.300 -0.136 0.000 1.014 128 V CB -1.749 29.968 31.823 -0.177 0.000 0.645 128 V HN 1.032 nan 8.190 nan 0.000 0.447 129 A N -0.730 122.034 122.820 -0.094 0.000 2.024 129 A HA -0.266 4.055 4.320 0.001 0.000 0.220 129 A C 2.103 179.655 177.584 -0.055 0.000 1.164 129 A CA 2.376 54.371 52.037 -0.070 0.000 0.643 129 A CB -0.508 18.454 19.000 -0.064 0.000 0.806 129 A HN 0.495 nan 8.150 nan 0.000 0.451 130 M N -0.041 119.522 119.600 -0.061 0.000 2.160 130 M HA 0.190 4.671 4.480 0.001 0.000 0.264 130 M C 2.138 178.415 176.300 -0.038 0.000 1.073 130 M CA 1.501 56.771 55.300 -0.050 0.000 1.142 130 M CB -0.886 31.677 32.600 -0.062 0.000 1.358 130 M HN 0.311 nan 8.290 nan 0.000 0.422 131 A N 0.056 122.850 122.820 -0.044 0.000 1.940 131 A HA 0.030 4.350 4.320 0.001 0.000 0.219 131 A C 2.379 179.964 177.584 0.001 0.000 1.176 131 A CA 2.140 54.166 52.037 -0.019 0.000 0.631 131 A CB -1.446 17.543 19.000 -0.018 0.000 0.814 131 A HN 0.649 nan 8.150 nan 0.000 0.446 132 A N -0.428 122.386 122.820 -0.011 0.000 1.902 132 A HA -0.158 4.162 4.320 0.001 0.000 0.217 132 A C 2.090 179.680 177.584 0.011 0.000 1.181 132 A CA 2.301 54.340 52.037 0.003 0.000 0.623 132 A CB -0.370 18.619 19.000 -0.019 0.000 0.818 132 A HN 0.427 nan 8.150 nan 0.000 0.443 133 K N -0.264 120.134 120.400 -0.004 0.000 2.103 133 K HA 0.066 4.387 4.320 0.001 0.000 0.204 133 K C 1.826 178.429 176.600 0.005 0.000 1.052 133 K CA 1.101 57.387 56.287 -0.002 0.000 0.945 133 K CB -0.408 32.085 32.500 -0.012 0.000 0.722 133 K HN 0.488 nan 8.250 nan 0.000 0.443 134 L N -0.066 121.159 121.223 0.004 0.000 2.023 134 L HA -0.165 4.176 4.340 0.001 0.000 0.205 134 L C 1.696 178.576 176.870 0.017 0.000 1.073 134 L CA 1.787 56.631 54.840 0.007 0.000 0.745 134 L CB -0.642 41.418 42.059 0.001 0.000 0.900 134 L HN 0.187 nan 8.230 nan 0.000 0.435 135 T N 0.354 114.926 114.554 0.031 0.000 2.803 135 T HA -0.187 4.163 4.350 0.001 0.000 0.269 135 T C 1.813 176.530 174.700 0.030 0.000 1.052 135 T CA 1.301 63.431 62.100 0.049 0.000 1.136 135 T CB -0.319 68.621 68.868 0.120 0.000 0.864 135 T HN 0.580 nan 8.240 nan 0.000 0.467 136 A N 1.319 124.161 122.820 0.037 0.000 2.015 136 A HA -0.067 4.253 4.320 0.001 0.000 0.219 136 A C 2.354 179.947 177.584 0.016 0.000 1.163 136 A CA 1.171 53.227 52.037 0.031 0.000 0.646 136 A CB -0.363 18.655 19.000 0.031 0.000 0.806 136 A HN 0.428 nan 8.150 nan 0.000 0.448 137 R N -0.822 119.688 120.500 0.017 0.000 2.073 137 R HA -0.030 4.311 4.340 0.001 0.000 0.229 137 R C 2.020 178.347 176.300 0.045 0.000 1.120 137 R CA 1.323 57.437 56.100 0.024 0.000 0.967 137 R CB -0.458 29.857 30.300 0.026 0.000 0.862 137 R HN 0.376 nan 8.270 nan 0.000 0.436 138 V N 1.151 121.084 119.914 0.031 0.000 2.295 138 V HA -0.235 3.885 4.120 0.001 0.000 0.246 138 V C 2.451 178.558 176.094 0.023 0.000 1.049 138 V CA 2.016 64.348 62.300 0.053 0.000 1.024 138 V CB -0.748 31.025 31.823 -0.084 0.000 0.648 138 V HN 0.399 nan 8.190 nan 0.000 0.447 139 A N 0.179 122.930 122.820 -0.116 0.000 1.940 139 A HA -0.317 4.004 4.320 0.001 0.000 0.219 139 A C 2.207 179.779 177.584 -0.019 0.000 1.176 139 A CA 2.281 54.224 52.037 -0.158 0.000 0.631 139 A CB -0.550 18.372 19.000 -0.131 0.000 0.814 139 A HN 0.642 nan 8.150 nan 0.000 0.446 140 Q N -0.739 119.066 119.800 0.009 0.000 2.119 140 Q HA -0.082 4.258 4.340 0.001 0.000 0.201 140 Q C 1.692 177.690 176.000 -0.003 0.000 0.972 140 Q CA 1.903 57.713 55.803 0.012 0.000 0.847 140 Q CB -0.391 28.353 28.738 0.010 0.000 0.903 140 Q HN 0.476 nan 8.270 nan 0.000 0.433 141 L N -1.061 120.168 121.223 0.011 0.000 2.249 141 L HA 0.164 4.504 4.340 0.001 0.000 0.207 141 L C 0.779 177.486 176.870 -0.270 0.000 1.090 141 L CA 1.349 56.116 54.840 -0.121 0.000 0.802 141 L CB -0.004 41.968 42.059 -0.145 0.000 0.947 141 L HN 0.321 nan 8.230 nan 0.000 0.453 142 Y N -0.928 119.343 120.300 -0.049 0.000 2.531 142 Y HA 0.495 5.045 4.550 0.001 0.000 0.249 142 Y C 1.245 177.125 175.900 -0.033 0.000 1.168 142 Y CA -0.260 57.818 58.100 -0.037 0.000 1.226 142 Y CB 0.175 38.611 38.460 -0.040 0.000 1.177 142 Y HN 0.102 nan 8.280 nan 0.000 0.527 143 G N 0.276 109.123 108.800 0.079 0.000 2.425 143 G HA2 0.381 4.341 3.960 0.001 0.000 0.302 143 G HA3 0.381 4.341 3.960 0.001 0.000 0.302 143 G C -1.007 173.930 174.900 0.062 0.000 1.159 143 G CA -0.364 44.774 45.100 0.064 0.000 0.865 143 G HN 0.001 nan 8.290 nan 0.000 0.515 144 E N 0.363 120.609 120.200 0.078 0.000 2.194 144 E HA 0.269 4.620 4.350 0.001 0.000 0.284 144 E C 0.503 177.153 176.600 0.083 0.000 1.035 144 E CA -0.201 56.241 56.400 0.069 0.000 0.836 144 E CB 0.570 30.313 29.700 0.071 0.000 1.070 144 E HN 0.360 nan 8.360 nan 0.000 0.401 145 R N 3.024 123.568 120.500 0.074 0.000 2.490 145 R HA 0.305 4.646 4.340 0.001 0.000 0.280 145 R C -0.135 176.231 176.300 0.109 0.000 1.077 145 R CA -0.508 55.649 56.100 0.094 0.000 1.065 145 R CB 0.553 30.897 30.300 0.072 0.000 1.003 145 R HN 0.419 nan 8.270 nan 0.000 0.470 146 L N 2.942 124.257 121.223 0.153 0.000 2.319 146 L HA 0.064 4.405 4.340 0.001 0.000 0.280 146 L C 0.826 177.789 176.870 0.155 0.000 1.099 146 L CA -0.303 54.643 54.840 0.177 0.000 0.828 146 L CB 0.869 43.084 42.059 0.260 0.000 1.150 146 L HN 0.608 nan 8.230 nan 0.000 0.442 147 D N 1.590 122.057 120.400 0.112 0.000 2.183 147 D HA -0.152 4.489 4.640 0.001 0.000 0.203 147 D C 1.339 177.657 176.300 0.031 0.000 0.969 147 D CA 1.352 55.391 54.000 0.064 0.000 0.842 147 D CB 0.072 40.898 40.800 0.044 0.000 0.957 147 D HN 0.690 nan 8.370 nan 0.000 0.484 148 D N -0.187 120.245 120.400 0.054 0.000 2.183 148 D HA -0.135 4.506 4.640 0.001 0.000 0.203 148 D C 0.183 176.240 176.300 -0.406 0.000 0.969 148 D CA 0.575 54.500 54.000 -0.124 0.000 0.842 148 D CB -0.520 40.283 40.800 0.006 0.000 0.957 148 D HN 0.198 nan 8.370 nan 0.000 0.484 149 F N -0.318 119.697 119.950 0.108 0.000 2.686 149 F HA 0.355 4.882 4.527 0.001 0.000 0.365 149 F C -1.885 173.996 175.800 0.135 0.000 1.196 149 F CA -2.269 55.822 58.000 0.151 0.000 1.198 149 F CB 2.208 41.372 39.000 0.273 0.000 1.454 149 F HN -0.258 nan 8.300 nan 0.000 0.539 150 P HA -0.265 nan 4.420 nan 0.000 0.216 150 P C 1.700 179.058 177.300 0.095 0.000 1.154 150 P CA 1.764 64.926 63.100 0.103 0.000 0.865 150 P CB 0.200 31.925 31.700 0.042 0.000 0.789 151 E N -0.944 119.293 120.200 0.062 0.000 2.118 151 E HA -0.205 4.145 4.350 0.001 0.000 0.195 151 E C 0.248 176.797 176.600 -0.085 0.000 0.992 151 E CA 1.262 57.623 56.400 -0.065 0.000 0.804 151 E CB -1.112 28.472 29.700 -0.193 0.000 0.741 151 E HN 0.274 nan 8.360 nan 0.000 0.458 152 Y N 0.404 120.776 120.300 0.120 0.000 2.316 152 Y HA 0.534 5.084 4.550 0.001 0.000 0.324 152 Y C 0.579 176.533 175.900 0.091 0.000 1.267 152 Y CA -0.742 57.412 58.100 0.091 0.000 1.311 152 Y CB 1.110 39.615 38.460 0.075 0.000 1.267 152 Y HN -0.013 nan 8.280 nan 0.000 0.516 153 I N 0.767 121.507 120.570 0.282 0.000 2.722 153 I HA 0.432 4.603 4.170 0.001 0.000 0.295 153 I C -1.232 174.990 176.117 0.175 0.000 1.161 153 I CA -0.618 60.792 61.300 0.182 0.000 1.032 153 I CB 1.185 39.259 38.000 0.124 0.000 1.244 153 I HN 0.592 nan 8.210 nan 0.000 0.421 154 C N 5.456 124.847 119.300 0.152 0.000 2.605 154 C HA 0.287 4.748 4.460 0.001 0.000 0.404 154 C C 0.299 175.407 174.990 0.196 0.000 1.284 154 C CA -0.305 58.817 59.018 0.173 0.000 2.199 154 C CB 0.172 28.006 27.740 0.156 0.000 2.647 154 C HN 0.598 nan 8.230 nan 0.000 0.604 155 F N 3.627 123.645 119.950 0.114 0.000 2.496 155 F HA 0.285 4.812 4.527 0.001 0.000 0.344 155 F C -1.721 174.173 175.800 0.157 0.000 1.155 155 F CA -1.203 56.870 58.000 0.122 0.000 1.302 155 F CB 0.246 39.311 39.000 0.110 0.000 1.159 155 F HN 0.436 nan 8.300 nan 0.000 0.595 156 P HA 0.064 nan 4.420 nan 0.000 0.267 156 P C -0.877 176.650 177.300 0.377 0.000 1.200 156 P CA 0.010 63.134 63.100 0.040 0.000 0.772 156 P CB 0.456 32.066 31.700 -0.150 0.000 0.855 157 T N -0.209 114.507 114.554 0.271 0.000 2.912 157 T HA 0.380 4.730 4.350 0.001 0.000 0.280 157 T C -2.047 172.682 174.700 0.049 0.000 0.989 157 T CA -2.037 60.185 62.100 0.203 0.000 0.995 157 T CB 0.911 69.836 68.868 0.095 0.000 1.077 157 T HN 0.093 nan 8.240 nan 0.000 0.531 158 P HA -0.104 nan 4.420 nan 0.000 0.217 158 P C 1.880 179.052 177.300 -0.213 0.000 1.150 158 P CA 0.899 63.614 63.100 -0.641 0.000 0.832 158 P CB 0.016 31.209 31.700 -0.845 0.000 0.787 159 Q N -0.714 119.014 119.800 -0.120 0.000 2.170 159 Q HA -0.118 4.223 4.340 0.001 0.000 0.203 159 Q C 1.857 177.862 176.000 0.009 0.000 0.976 159 Q CA 1.183 56.958 55.803 -0.048 0.000 0.858 159 Q CB -0.745 27.976 28.738 -0.028 0.000 0.907 159 Q HN 0.258 nan 8.270 nan 0.000 0.433 160 R N 0.908 121.437 120.500 0.049 0.000 2.062 160 R HA 0.144 4.485 4.340 0.001 0.000 0.226 160 R C 2.464 178.847 176.300 0.139 0.000 1.125 160 R CA 0.619 56.796 56.100 0.128 0.000 0.966 160 R CB -0.688 29.721 30.300 0.182 0.000 0.861 160 R HN 0.297 nan 8.270 nan 0.000 0.433 161 L N 0.483 121.746 121.223 0.066 0.000 2.376 161 L HA -0.019 4.321 4.340 0.001 0.000 0.219 161 L C 2.367 179.245 176.870 0.014 0.000 1.133 161 L CA 0.822 55.642 54.840 -0.034 0.000 0.816 161 L CB -0.407 41.691 42.059 0.065 0.000 0.933 161 L HN 0.120 nan 8.230 nan 0.000 0.449 162 A N 0.055 122.889 122.820 0.024 0.000 1.897 162 A HA 0.023 4.344 4.320 0.001 0.000 0.215 162 A C 2.159 179.757 177.584 0.023 0.000 1.181 162 A CA 1.277 53.318 52.037 0.007 0.000 0.620 162 A CB -0.402 18.581 19.000 -0.028 0.000 0.821 162 A HN 0.319 nan 8.150 nan 0.000 0.443 163 A N -0.597 122.250 122.820 0.046 0.000 2.359 163 A HA 0.632 4.952 4.320 0.001 0.000 0.240 163 A C 0.924 178.568 177.584 0.099 0.000 1.306 163 A CA 0.450 52.522 52.037 0.058 0.000 0.898 163 A CB -1.041 17.991 19.000 0.054 0.000 0.956 163 A HN 0.802 nan 8.150 nan 0.000 0.497 164 A N 0.103 122.989 122.820 0.109 0.000 2.327 164 A HA 0.481 4.801 4.320 0.001 0.000 0.283 164 A C -0.291 177.359 177.584 0.110 0.000 1.127 164 A CA -0.400 51.738 52.037 0.169 0.000 0.810 164 A CB 0.245 19.298 19.000 0.089 0.000 1.066 164 A HN 0.290 nan 8.150 nan 0.000 0.492 165 D N 2.646 123.124 120.400 0.129 0.000 2.316 165 D HA 0.316 4.956 4.640 0.001 0.000 0.245 165 D C -1.647 174.700 176.300 0.079 0.000 1.171 165 D CA -1.885 52.164 54.000 0.083 0.000 0.856 165 D CB 1.154 41.996 40.800 0.072 0.000 1.090 165 D HN 0.107 nan 8.370 nan 0.000 0.476 166 P HA -0.232 nan 4.420 nan 0.000 0.216 166 P C 1.236 178.563 177.300 0.045 0.000 1.167 166 P CA 1.410 64.534 63.100 0.041 0.000 0.914 166 P CB 0.259 31.977 31.700 0.031 0.000 0.793 167 Q N -0.714 119.110 119.800 0.040 0.000 2.118 167 Q HA -0.223 4.117 4.340 0.001 0.000 0.211 167 Q C 2.200 178.228 176.000 0.046 0.000 0.998 167 Q CA 2.401 58.225 55.803 0.035 0.000 0.872 167 Q CB -1.487 27.268 28.738 0.028 0.000 0.925 167 Q HN 0.202 nan 8.270 nan 0.000 0.414 168 A N -0.352 122.508 122.820 0.066 0.000 1.908 168 A HA -0.173 4.147 4.320 0.001 0.000 0.218 168 A C 2.127 179.779 177.584 0.113 0.000 1.181 168 A CA 1.478 53.567 52.037 0.088 0.000 0.627 168 A CB -0.737 18.333 19.000 0.117 0.000 0.818 168 A HN 0.413 nan 8.150 nan 0.000 0.445 169 L N -0.684 120.609 121.223 0.116 0.000 2.005 169 L HA -0.211 4.129 4.340 0.001 0.000 0.207 169 L C 2.652 179.552 176.870 0.049 0.000 1.072 169 L CA 1.994 56.884 54.840 0.083 0.000 0.744 169 L CB -0.483 41.590 42.059 0.022 0.000 0.895 169 L HN 0.517 nan 8.230 nan 0.000 0.433 170 K N 0.698 121.119 120.400 0.036 0.000 2.020 170 K HA -0.259 4.062 4.320 0.001 0.000 0.212 170 K C 2.032 178.645 176.600 0.022 0.000 1.050 170 K CA 1.767 58.067 56.287 0.022 0.000 0.929 170 K CB -0.247 32.264 32.500 0.018 0.000 0.714 170 K HN 0.266 nan 8.250 nan 0.000 0.443 171 A N 1.134 123.970 122.820 0.027 0.000 2.148 171 A HA -0.140 4.181 4.320 0.001 0.000 0.222 171 A C 1.964 179.561 177.584 0.022 0.000 1.161 171 A CA 1.353 53.403 52.037 0.022 0.000 0.662 171 A CB -0.571 18.444 19.000 0.024 0.000 0.799 171 A HN 0.415 nan 8.150 nan 0.000 0.466 172 L N -1.684 119.559 121.223 0.032 0.000 2.554 172 L HA 0.165 4.505 4.340 0.001 0.000 0.226 172 L C 1.298 178.176 176.870 0.014 0.000 1.137 172 L CA 0.619 55.477 54.840 0.030 0.000 0.863 172 L CB -0.169 41.920 42.059 0.050 0.000 0.985 172 L HN 0.610 nan 8.230 nan 0.000 0.451 173 G N 1.167 109.973 108.800 0.008 0.000 2.610 173 G HA2 -0.080 3.880 3.960 0.001 0.000 0.136 173 G HA3 -0.080 3.880 3.960 0.001 0.000 0.136 173 G C -0.377 174.519 174.900 -0.007 0.000 1.070 173 G CA -0.044 45.055 45.100 -0.002 0.000 0.812 173 G HN 0.220 nan 8.290 nan 0.000 0.495 174 M N -2.374 117.223 119.600 -0.004 0.000 2.562 174 M HA 0.726 5.206 4.480 0.001 0.000 0.281 174 M C -3.214 173.082 176.300 -0.006 0.000 1.195 174 M CA -1.998 53.297 55.300 -0.008 0.000 0.888 174 M CB 0.948 33.545 32.600 -0.005 0.000 1.731 174 M HN -0.072 nan 8.290 nan 0.000 0.493 175 P HA 0.140 nan 4.420 nan 0.000 0.272 175 P C 0.278 177.578 177.300 -0.000 0.000 1.254 175 P CA -0.562 62.534 63.100 -0.007 0.000 0.795 175 P CB 0.542 32.234 31.700 -0.012 0.000 1.022 176 L N 0.964 122.188 121.223 0.002 0.000 2.044 176 L HA -0.107 4.233 4.340 0.001 0.000 0.205 176 L C 1.933 178.808 176.870 0.008 0.000 1.075 176 L CA 1.873 56.717 54.840 0.007 0.000 0.747 176 L CB -0.795 41.269 42.059 0.007 0.000 0.903 176 L HN 0.134 nan 8.230 nan 0.000 0.435 177 K N -0.230 120.173 120.400 0.005 0.000 2.089 177 K HA -0.280 4.040 4.320 0.001 0.000 0.210 177 K C 2.309 178.916 176.600 0.011 0.000 1.048 177 K CA 1.828 58.119 56.287 0.006 0.000 0.926 177 K CB -0.471 32.030 32.500 0.001 0.000 0.714 177 K HN 0.248 nan 8.250 nan 0.000 0.448 178 R N 0.644 121.149 120.500 0.009 0.000 2.062 178 R HA -0.052 4.288 4.340 0.001 0.000 0.231 178 R C 2.271 178.581 176.300 0.017 0.000 1.136 178 R CA 1.618 57.725 56.100 0.013 0.000 0.948 178 R CB -0.642 29.661 30.300 0.005 0.000 0.845 178 R HN 0.240 nan 8.270 nan 0.000 0.430 179 A N 0.735 123.562 122.820 0.012 0.000 1.940 179 A HA -0.219 4.101 4.320 0.001 0.000 0.219 179 A C 1.902 179.499 177.584 0.022 0.000 1.176 179 A CA 1.894 53.936 52.037 0.010 0.000 0.631 179 A CB -0.545 18.462 19.000 0.012 0.000 0.814 179 A HN 0.534 nan 8.150 nan 0.000 0.446 180 E N -0.363 119.854 120.200 0.028 0.000 2.150 180 E HA -0.066 4.284 4.350 0.001 0.000 0.193 180 E C 2.310 178.950 176.600 0.066 0.000 0.985 180 E CA 0.759 57.184 56.400 0.041 0.000 0.814 180 E CB -0.270 29.448 29.700 0.030 0.000 0.752 180 E HN 0.647 nan 8.360 nan 0.000 0.466 181 A N 1.511 124.365 122.820 0.056 0.000 1.877 181 A HA -0.150 4.170 4.320 0.001 0.000 0.216 181 A C 2.218 179.872 177.584 0.117 0.000 1.186 181 A CA 0.976 53.060 52.037 0.080 0.000 0.620 181 A CB -0.646 18.388 19.000 0.057 0.000 0.822 181 A HN 0.122 nan 8.150 nan 0.000 0.443 182 L N -0.666 120.603 121.223 0.077 0.000 2.046 182 L HA -0.192 4.149 4.340 0.001 0.000 0.208 182 L C 2.496 179.439 176.870 0.122 0.000 1.077 182 L CA 1.322 56.210 54.840 0.080 0.000 0.747 182 L CB -0.497 41.569 42.059 0.012 0.000 0.896 182 L HN 0.386 nan 8.230 nan 0.000 0.432 183 I N -1.105 119.518 120.570 0.088 0.000 2.252 183 I HA -0.317 3.854 4.170 0.001 0.000 0.245 183 I C 2.557 178.726 176.117 0.086 0.000 1.102 183 I CA 1.219 62.565 61.300 0.075 0.000 1.385 183 I CB -0.300 37.728 38.000 0.047 0.000 1.064 183 I HN 0.294 nan 8.210 nan 0.000 0.414 184 H N 0.824 119.909 119.070 0.025 0.000 2.321 184 H HA -0.213 4.343 4.556 0.000 0.000 0.300 184 H C 2.065 177.411 175.328 0.030 0.000 1.087 184 H CA 1.755 57.793 56.048 -0.017 0.000 1.319 184 H CB -0.028 29.702 29.762 -0.054 0.000 1.379 184 H HN 0.143 nan 8.280 nan 0.000 0.501 185 L N 0.397 121.786 121.223 0.275 0.000 2.043 185 L HA -0.175 4.166 4.340 0.001 0.000 0.212 185 L C 2.476 179.529 176.870 0.306 0.000 1.075 185 L CA 1.954 56.999 54.840 0.341 0.000 0.752 185 L CB -0.986 41.264 42.059 0.319 0.000 0.891 185 L HN 0.446 nan 8.230 nan 0.000 0.432 186 A N -0.848 122.136 122.820 0.274 0.000 1.902 186 A HA -0.245 4.075 4.320 0.001 0.000 0.217 186 A C 2.133 179.668 177.584 -0.081 0.000 1.181 186 A CA 2.043 54.128 52.037 0.080 0.000 0.623 186 A CB -0.924 18.123 19.000 0.078 0.000 0.818 186 A HN 0.683 nan 8.150 nan 0.000 0.443 187 N N -0.006 118.639 118.700 -0.093 0.000 2.043 187 N HA -0.159 4.581 4.740 0.001 0.000 0.193 187 N C 2.082 177.502 175.510 -0.150 0.000 1.037 187 N CA 1.158 54.113 53.050 -0.159 0.000 0.851 187 N CB -0.265 38.066 38.487 -0.260 0.000 1.027 187 N HN 0.480 nan 8.380 nan 0.000 0.422 188 A N 1.323 124.042 122.820 -0.169 0.000 1.892 188 A HA -0.149 4.171 4.320 0.001 0.000 0.218 188 A C 2.332 179.945 177.584 0.048 0.000 1.188 188 A CA 1.987 53.998 52.037 -0.044 0.000 0.631 188 A CB -0.964 18.109 19.000 0.121 0.000 0.822 188 A HN 0.410 nan 8.150 nan 0.000 0.447 189 A N -0.508 122.343 122.820 0.052 0.000 1.940 189 A HA -0.060 4.261 4.320 0.001 0.000 0.219 189 A C 2.199 179.749 177.584 -0.057 0.000 1.176 189 A CA 1.537 53.581 52.037 0.012 0.000 0.631 189 A CB -0.563 18.356 19.000 -0.135 0.000 0.814 189 A HN 0.495 nan 8.150 nan 0.000 0.446 190 L N -0.304 120.859 121.223 -0.100 0.000 2.017 190 L HA -0.196 4.144 4.340 0.001 0.000 0.208 190 L C 2.544 179.387 176.870 -0.045 0.000 1.073 190 L CA 1.860 56.648 54.840 -0.087 0.000 0.745 190 L CB -0.566 41.436 42.059 -0.095 0.000 0.894 190 L HN 0.732 nan 8.230 nan 0.000 0.432 191 E N -0.148 120.029 120.200 -0.038 0.000 2.489 191 E HA 0.067 4.417 4.350 0.001 0.000 0.193 191 E C 1.179 177.784 176.600 0.008 0.000 1.057 191 E CA 0.567 56.955 56.400 -0.020 0.000 0.866 191 E CB 0.159 29.840 29.700 -0.032 0.000 0.916 191 E HN 0.398 nan 8.360 nan 0.000 0.500 192 G N 0.667 109.482 108.800 0.026 0.000 2.143 192 G HA2 -0.297 3.664 3.960 0.001 0.000 0.249 192 G HA3 -0.297 3.664 3.960 0.001 0.000 0.249 192 G C 0.830 175.782 174.900 0.087 0.000 0.981 192 G CA 0.535 45.667 45.100 0.053 0.000 0.665 192 G HN 0.336 nan 8.290 nan 0.000 0.528 193 T N -0.445 114.174 114.554 0.109 0.000 3.043 193 T HA 0.177 4.527 4.350 0.001 0.000 0.263 193 T C 0.986 175.846 174.700 0.268 0.000 1.094 193 T CA 1.033 63.238 62.100 0.175 0.000 1.127 193 T CB 0.157 69.126 68.868 0.169 0.000 0.905 193 T HN 0.411 nan 8.240 nan 0.000 0.490 194 L N 3.539 124.920 121.223 0.263 0.000 2.268 194 L HA 0.384 4.725 4.340 0.001 0.000 0.289 194 L C -2.645 174.411 176.870 0.310 0.000 1.064 194 L CA -2.639 52.377 54.840 0.293 0.000 0.824 194 L CB 0.410 42.640 42.059 0.285 0.000 1.202 194 L HN -0.193 nan 8.230 nan 0.000 0.433 195 P HA 0.051 nan 4.420 nan 0.000 0.262 195 P C 0.363 177.949 177.300 0.476 0.000 1.199 195 P CA 0.203 63.485 63.100 0.303 0.000 0.763 195 P CB 0.464 32.258 31.700 0.157 0.000 0.790 196 M N 0.763 120.528 119.600 0.275 0.000 2.541 196 M HA 0.062 4.543 4.480 0.001 0.000 0.252 196 M C 0.897 177.329 176.300 0.219 0.000 1.125 196 M CA 0.902 56.368 55.300 0.278 0.000 1.091 196 M CB -0.524 32.182 32.600 0.177 0.000 1.420 196 M HN 0.273 nan 8.290 nan 0.000 0.486 197 T N -0.007 114.596 114.554 0.081 0.000 2.906 197 T HA 0.504 4.854 4.350 0.001 0.000 0.295 197 T C -0.591 173.913 174.700 -0.326 0.000 1.061 197 T CA -0.697 61.388 62.100 -0.026 0.000 1.000 197 T CB 1.769 70.615 68.868 -0.035 0.000 1.103 197 T HN 0.147 nan 8.240 nan 0.000 0.486 198 I N 6.043 126.428 120.570 -0.308 0.000 2.821 198 I HA 0.197 4.367 4.170 0.001 0.000 0.294 198 I C -1.625 174.198 176.117 -0.491 0.000 1.210 198 I CA -1.210 59.775 61.300 -0.526 0.000 1.430 198 I CB 0.809 38.703 38.000 -0.175 0.000 1.356 198 I HN 0.543 nan 8.210 nan 0.000 0.563 199 P HA 0.184 nan 4.420 nan 0.000 0.278 199 P C 0.454 177.591 177.300 -0.271 0.000 1.258 199 P CA -0.445 62.395 63.100 -0.434 0.000 0.811 199 P CB 1.052 32.440 31.700 -0.520 0.000 1.063 200 G N 0.416 109.107 108.800 -0.180 0.000 2.422 200 G HA2 -0.172 3.789 3.960 0.001 0.000 0.218 200 G HA3 -0.172 3.789 3.960 0.001 0.000 0.218 200 G C 0.370 175.205 174.900 -0.109 0.000 1.146 200 G CA 0.675 45.702 45.100 -0.122 0.000 0.769 200 G HN 0.578 nan 8.290 nan 0.000 0.547 201 D N -0.002 120.327 120.400 -0.117 0.000 2.458 201 D HA 0.352 4.992 4.640 0.001 0.000 0.258 201 D C 1.486 177.735 176.300 -0.085 0.000 1.134 201 D CA -0.549 53.402 54.000 -0.082 0.000 0.915 201 D CB 1.163 41.930 40.800 -0.055 0.000 1.028 201 D HN -0.070 nan 8.370 nan 0.000 0.508 202 V N 3.136 123.006 119.914 -0.072 0.000 2.392 202 V HA -0.202 3.918 4.120 0.001 0.000 0.249 202 V C 2.225 178.368 176.094 0.082 0.000 1.059 202 V CA 1.543 63.841 62.300 -0.004 0.000 1.051 202 V CB -0.232 31.620 31.823 0.050 0.000 0.658 202 V HN 0.537 nan 8.190 nan 0.000 0.455 203 E N -0.546 119.679 120.200 0.042 0.000 2.072 203 E HA -0.220 4.131 4.350 0.001 0.000 0.191 203 E C 2.303 178.936 176.600 0.056 0.000 0.985 203 E CA 0.883 57.315 56.400 0.053 0.000 0.801 203 E CB -0.208 29.508 29.700 0.026 0.000 0.750 203 E HN 0.477 nan 8.360 nan 0.000 0.452 204 Q N 0.777 120.596 119.800 0.033 0.000 2.050 204 Q HA -0.087 4.253 4.340 0.001 0.000 0.202 204 Q C 2.089 178.126 176.000 0.060 0.000 0.980 204 Q CA 1.624 57.447 55.803 0.033 0.000 0.840 204 Q CB -0.340 28.404 28.738 0.009 0.000 0.898 204 Q HN 0.224 nan 8.270 nan 0.000 0.424 205 A N 0.213 123.071 122.820 0.062 0.000 1.972 205 A HA -0.146 4.175 4.320 0.001 0.000 0.219 205 A C 2.175 179.915 177.584 0.261 0.000 1.169 205 A CA 1.519 53.634 52.037 0.130 0.000 0.635 205 A CB -0.487 18.504 19.000 -0.014 0.000 0.810 205 A HN 0.417 nan 8.150 nan 0.000 0.446 206 M N -1.164 118.586 119.600 0.250 0.000 2.296 206 M HA -0.103 4.377 4.480 0.001 0.000 0.265 206 M C 2.215 178.564 176.300 0.081 0.000 1.064 206 M CA 1.617 57.025 55.300 0.180 0.000 1.109 206 M CB -0.204 32.482 32.600 0.143 0.000 1.396 206 M HN 0.485 nan 8.290 nan 0.000 0.430 207 K N -0.083 120.364 120.400 0.079 0.000 2.062 207 K HA -0.094 4.227 4.320 0.001 0.000 0.205 207 K C 1.682 178.319 176.600 0.062 0.000 1.051 207 K CA 1.477 57.799 56.287 0.059 0.000 0.941 207 K CB 0.063 32.597 32.500 0.056 0.000 0.719 207 K HN 0.162 nan 8.250 nan 0.000 0.440 208 T N 1.889 116.489 114.554 0.077 0.000 2.833 208 T HA -0.092 4.259 4.350 0.001 0.000 0.269 208 T C 1.680 176.414 174.700 0.056 0.000 1.054 208 T CA 1.038 63.202 62.100 0.106 0.000 1.135 208 T CB -0.051 68.893 68.868 0.127 0.000 0.869 208 T HN 0.169 nan 8.240 nan 0.000 0.466 209 L N 0.692 121.851 121.223 -0.106 0.000 2.141 209 L HA -0.057 4.284 4.340 0.001 0.000 0.209 209 L C 2.685 179.427 176.870 -0.213 0.000 1.094 209 L CA 1.139 55.708 54.840 -0.452 0.000 0.763 209 L CB -0.561 41.254 42.059 -0.406 0.000 0.908 209 L HN 0.299 nan 8.230 nan 0.000 0.437 210 Q N -0.500 119.275 119.800 -0.042 0.000 2.500 210 Q HA -0.138 4.203 4.340 0.001 0.000 0.213 210 Q C 1.817 177.866 176.000 0.082 0.000 0.974 210 Q CA 1.608 57.424 55.803 0.021 0.000 0.918 210 Q CB -0.089 28.669 28.738 0.033 0.000 0.980 210 Q HN 0.615 nan 8.270 nan 0.000 0.505 211 T N -2.950 111.699 114.554 0.158 0.000 3.060 211 T HA 0.102 4.452 4.350 0.001 0.000 0.249 211 T C 0.279 175.107 174.700 0.214 0.000 1.079 211 T CA -0.344 61.858 62.100 0.170 0.000 1.013 211 T CB 0.008 68.977 68.868 0.168 0.000 0.975 211 T HN -0.121 nan 8.240 nan 0.000 0.518 212 F N 4.004 123.904 119.950 -0.083 0.000 2.471 212 F HA 0.370 4.897 4.527 0.000 0.000 0.353 212 F C -1.893 173.767 175.800 -0.233 0.000 1.113 212 F CA -3.191 54.686 58.000 -0.206 0.000 1.262 212 F CB 0.321 39.261 39.000 -0.100 0.000 1.146 212 F HN 0.003 nan 8.300 nan 0.000 0.578 213 P HA 0.150 nan 4.420 nan 0.000 0.266 213 P C 0.577 177.855 177.300 -0.035 0.000 1.215 213 P CA 0.636 63.648 63.100 -0.146 0.000 0.763 213 P CB 0.785 32.354 31.700 -0.218 0.000 0.806 214 G N 3.158 111.960 108.800 0.003 0.000 2.175 214 G HA2 -0.206 3.755 3.960 0.001 0.000 0.244 214 G HA3 -0.206 3.755 3.960 0.001 0.000 0.244 214 G C -0.007 174.923 174.900 0.050 0.000 0.982 214 G CA -0.318 44.799 45.100 0.028 0.000 0.641 214 G HN 0.532 nan 8.290 nan 0.000 0.527 215 I N 1.839 122.442 120.570 0.054 0.000 2.390 215 I HA 0.564 4.734 4.170 0.001 0.000 0.283 215 I C 1.082 177.228 176.117 0.048 0.000 1.016 215 I CA -0.279 61.047 61.300 0.043 0.000 1.151 215 I CB 1.246 39.238 38.000 -0.014 0.000 1.293 215 I HN 0.152 nan 8.210 nan 0.000 0.458 216 G N 4.388 113.236 108.800 0.080 0.000 2.702 216 G HA2 0.296 4.256 3.960 0.001 0.000 0.254 216 G HA3 0.296 4.256 3.960 0.001 0.000 0.254 216 G C 0.662 175.619 174.900 0.095 0.000 1.380 216 G CA -0.434 44.718 45.100 0.087 0.000 1.042 216 G HN 0.605 nan 8.290 nan 0.000 0.557 217 R N -1.544 119.022 120.500 0.109 0.000 2.073 217 R HA -0.100 4.241 4.340 0.001 0.000 0.234 217 R C 2.207 178.581 176.300 0.123 0.000 1.134 217 R CA 1.754 57.914 56.100 0.099 0.000 0.952 217 R CB -0.404 29.955 30.300 0.099 0.000 0.850 217 R HN 0.633 nan 8.270 nan 0.000 0.433 218 W N 1.076 122.399 121.300 0.038 0.000 2.338 218 W HA -0.185 4.475 4.660 0.001 0.000 0.304 218 W C 1.790 178.357 176.519 0.080 0.000 1.212 218 W CA 2.235 59.612 57.345 0.052 0.000 1.264 218 W CB -0.339 29.144 29.460 0.038 0.000 1.142 218 W HN 0.037 nan 8.180 nan 0.000 0.512 219 T N 0.298 114.994 114.554 0.237 0.000 2.777 219 T HA -0.132 4.219 4.350 0.001 0.000 0.266 219 T C 1.963 176.623 174.700 -0.067 0.000 1.040 219 T CA 1.750 63.904 62.100 0.091 0.000 1.141 219 T CB -0.892 68.093 68.868 0.194 0.000 0.868 219 T HN 0.247 nan 8.240 nan 0.000 0.444 220 A N 2.260 125.045 122.820 -0.060 0.000 1.858 220 A HA -0.146 4.174 4.320 0.001 0.000 0.216 220 A C 2.176 179.689 177.584 -0.119 0.000 1.190 220 A CA 1.758 53.740 52.037 -0.092 0.000 0.617 220 A CB -0.954 18.011 19.000 -0.059 0.000 0.827 220 A HN 0.583 nan 8.150 nan 0.000 0.443 221 N N -1.836 116.782 118.700 -0.137 0.000 2.036 221 N HA -0.248 4.492 4.740 0.001 0.000 0.195 221 N C 1.820 177.172 175.510 -0.263 0.000 1.037 221 N CA 1.832 54.777 53.050 -0.174 0.000 0.855 221 N CB -0.342 38.039 38.487 -0.178 0.000 1.033 221 N HN 0.584 nan 8.380 nan 0.000 0.423 222 Y N 1.024 121.000 120.300 -0.541 0.000 2.181 222 Y HA -0.223 4.327 4.550 0.001 0.000 0.288 222 Y C 2.160 177.836 175.900 -0.372 0.000 1.146 222 Y CA 1.254 59.020 58.100 -0.558 0.000 1.164 222 Y CB -0.673 37.215 38.460 -0.954 0.000 0.982 222 Y HN 0.054 nan 8.280 nan 0.000 0.515 223 F N 0.415 120.073 119.950 -0.486 0.000 2.126 223 F HA -0.164 4.363 4.527 0.001 0.000 0.299 223 F C 2.272 177.626 175.800 -0.744 0.000 1.096 223 F CA 1.714 59.363 58.000 -0.585 0.000 1.255 223 F CB -0.865 37.815 39.000 -0.533 0.000 0.997 223 F HN 0.045 nan 8.300 nan 0.000 0.479 224 A N 0.436 122.804 122.820 -0.753 0.000 1.902 224 A HA -0.141 4.179 4.320 0.001 0.000 0.217 224 A C 2.138 179.437 177.584 -0.475 0.000 1.181 224 A CA 1.663 53.262 52.037 -0.730 0.000 0.623 224 A CB -1.288 17.584 19.000 -0.214 0.000 0.818 224 A HN 0.526 nan 8.150 nan 0.000 0.443 225 L N -0.492 120.467 121.223 -0.441 0.000 1.989 225 L HA -0.147 4.194 4.340 0.001 0.000 0.211 225 L C 2.448 179.047 176.870 -0.453 0.000 1.071 225 L CA 2.060 56.666 54.840 -0.390 0.000 0.749 225 L CB -0.353 41.473 42.059 -0.389 0.000 0.890 225 L HN 0.282 nan 8.230 nan 0.000 0.431 226 R N -0.961 119.169 120.500 -0.616 0.000 2.128 226 R HA 0.137 4.478 4.340 0.001 0.000 0.211 226 R C 2.120 178.093 176.300 -0.545 0.000 1.067 226 R CA 0.876 56.647 56.100 -0.548 0.000 1.010 226 R CB -0.707 29.226 30.300 -0.611 0.000 0.922 226 R HN 0.549 nan 8.270 nan 0.000 0.457 227 G N -0.020 108.281 108.800 -0.833 0.000 2.403 227 G HA2 -0.180 3.781 3.960 0.001 0.000 0.216 227 G HA3 -0.180 3.781 3.960 0.001 0.000 0.216 227 G C 0.753 175.299 174.900 -0.591 0.000 1.154 227 G CA 0.176 44.712 45.100 -0.940 0.000 0.784 227 G HN 0.264 nan 8.290 nan 0.000 0.538 228 W N -0.584 120.377 121.300 -0.565 0.000 3.013 228 W HA 0.342 5.003 4.660 0.001 0.000 0.280 228 W C 0.875 177.239 176.519 -0.257 0.000 1.249 228 W CA -0.294 56.847 57.345 -0.340 0.000 1.577 228 W CB -0.121 29.170 29.460 -0.281 0.000 1.057 228 W HN 0.258 nan 8.180 nan 0.000 0.613 229 Q N -0.949 118.780 119.800 -0.119 0.000 2.493 229 Q HA -0.153 4.188 4.340 0.001 0.000 0.278 229 Q C 0.223 176.173 176.000 -0.083 0.000 1.216 229 Q CA 0.912 56.631 55.803 -0.139 0.000 0.875 229 Q CB -2.174 26.501 28.738 -0.105 0.000 1.262 229 Q HN 0.136 nan 8.270 nan 0.000 0.468 230 A N 0.586 123.375 122.820 -0.051 0.000 2.522 230 A HA 0.195 4.515 4.320 0.001 0.000 0.256 230 A C 0.987 178.525 177.584 -0.077 0.000 1.086 230 A CA 0.040 52.069 52.037 -0.014 0.000 0.763 230 A CB 0.402 19.425 19.000 0.039 0.000 1.024 230 A HN 0.161 nan 8.150 nan 0.000 0.502 231 K N 1.362 121.748 120.400 -0.023 0.000 2.459 231 K HA -0.002 4.319 4.320 0.001 0.000 0.193 231 K C -0.074 176.554 176.600 0.047 0.000 1.030 231 K CA 0.735 57.025 56.287 0.005 0.000 1.026 231 K CB 0.168 32.853 32.500 0.309 0.000 0.809 231 K HN 0.744 nan 8.250 nan 0.000 0.504 232 D N 0.669 121.070 120.400 0.002 0.000 2.891 232 D HA 0.053 4.694 4.640 0.001 0.000 0.332 232 D C -0.975 175.346 176.300 0.034 0.000 1.369 232 D CA -0.308 53.702 54.000 0.016 0.000 0.827 232 D CB 0.336 41.098 40.800 -0.063 0.000 1.141 232 D HN -0.143 nan 8.370 nan 0.000 0.464 233 V N -1.791 118.136 119.914 0.022 0.000 2.715 233 V HA 0.730 4.850 4.120 0.001 0.000 0.310 233 V C -0.566 175.576 176.094 0.081 0.000 1.054 233 V CA -0.925 61.394 62.300 0.032 0.000 0.928 233 V CB 1.679 33.478 31.823 -0.041 0.000 1.007 233 V HN -0.030 nan 8.190 nan 0.000 0.437 234 F N 3.127 123.037 119.950 -0.067 0.000 2.579 234 F HA 0.819 5.346 4.527 0.001 0.000 0.324 234 F C -0.575 175.171 175.800 -0.089 0.000 1.058 234 F CA -1.253 56.701 58.000 -0.076 0.000 0.944 234 F CB 2.302 41.302 39.000 -0.000 0.000 1.245 234 F HN 0.416 nan 8.300 nan 0.000 0.477 235 L N 6.335 127.281 121.223 -0.462 0.000 2.599 235 L HA 0.371 4.711 4.340 0.001 0.000 0.241 235 L C -1.765 175.084 176.870 -0.036 0.000 1.207 235 L CA -1.362 53.354 54.840 -0.208 0.000 0.987 235 L CB 0.656 42.562 42.059 -0.256 0.000 1.318 235 L HN 0.338 nan 8.230 nan 0.000 0.458 236 P HA -0.097 nan 4.420 nan 0.000 0.231 236 P C 0.059 177.447 177.300 0.147 0.000 1.158 236 P CA 0.981 64.163 63.100 0.137 0.000 0.763 236 P CB 0.485 32.261 31.700 0.127 0.000 0.805 237 D N -0.448 120.079 120.400 0.212 0.000 2.349 237 D HA 0.032 4.673 4.640 0.001 0.000 0.214 237 D C 0.254 176.741 176.300 0.313 0.000 1.063 237 D CA 0.117 54.267 54.000 0.250 0.000 0.847 237 D CB 0.008 40.978 40.800 0.284 0.000 0.933 237 D HN 0.235 nan 8.370 nan 0.000 0.513 238 D N -0.288 120.350 120.400 0.397 0.000 2.382 238 D HA -0.081 4.559 4.640 0.001 0.000 0.245 238 D C 1.165 177.636 176.300 0.284 0.000 1.120 238 D CA -0.280 53.974 54.000 0.423 0.000 0.890 238 D CB 0.963 42.144 40.800 0.635 0.000 1.201 238 D HN -0.148 nan 8.370 nan 0.000 0.433 239 Y N 3.484 123.799 120.300 0.026 0.000 2.053 239 Y HA -0.226 4.325 4.550 0.001 0.000 0.277 239 Y C 1.690 177.634 175.900 0.073 0.000 1.159 239 Y CA 1.690 59.785 58.100 -0.008 0.000 1.125 239 Y CB -0.508 37.887 38.460 -0.109 0.000 0.969 239 Y HN 0.541 nan 8.280 nan 0.000 0.492 240 L N -0.123 121.198 121.223 0.164 0.000 2.093 240 L HA -0.167 4.173 4.340 0.001 0.000 0.208 240 L C 2.149 179.149 176.870 0.217 0.000 1.085 240 L CA 1.430 56.322 54.840 0.086 0.000 0.755 240 L CB -0.935 41.167 42.059 0.071 0.000 0.904 240 L HN 0.291 nan 8.230 nan 0.000 0.435 241 I N -0.253 120.529 120.570 0.353 0.000 2.286 241 I HA -0.286 3.884 4.170 0.001 0.000 0.248 241 I C 2.361 178.714 176.117 0.392 0.000 1.115 241 I CA 1.281 62.816 61.300 0.392 0.000 1.392 241 I CB -1.079 37.095 38.000 0.291 0.000 1.065 241 I HN 0.363 nan 8.210 nan 0.000 0.418 242 K N 0.317 120.858 120.400 0.234 0.000 2.147 242 K HA -0.176 4.144 4.320 0.001 0.000 0.205 242 K C 2.032 178.728 176.600 0.160 0.000 1.049 242 K CA 1.061 57.456 56.287 0.182 0.000 0.936 242 K CB -0.115 32.438 32.500 0.089 0.000 0.722 242 K HN 0.446 nan 8.250 nan 0.000 0.446 243 Q N 0.000 119.849 119.800 0.081 0.000 2.230 243 Q HA -0.023 4.318 4.340 0.001 0.000 0.202 243 Q C 1.942 178.011 176.000 0.114 0.000 0.963 243 Q CA 0.721 56.544 55.803 0.034 0.000 0.866 243 Q CB 0.210 28.904 28.738 -0.073 0.000 0.931 243 Q HN 0.152 nan 8.270 nan 0.000 0.452 244 R N -0.268 120.364 120.500 0.219 0.000 2.153 244 R HA 0.010 4.350 4.340 0.001 0.000 0.218 244 R C 0.098 176.457 176.300 0.099 0.000 1.072 244 R CA 0.696 56.923 56.100 0.212 0.000 0.990 244 R CB 0.237 30.692 30.300 0.257 0.000 0.889 244 R HN 0.152 nan 8.270 nan 0.000 0.452 245 F N 1.656 121.734 119.950 0.213 0.000 2.389 245 F HA 0.358 4.886 4.527 0.001 0.000 0.327 245 F C -2.131 173.711 175.800 0.070 0.000 1.204 245 F CA -3.137 54.948 58.000 0.142 0.000 1.209 245 F CB 0.821 39.907 39.000 0.143 0.000 1.460 245 F HN -0.269 nan 8.300 nan 0.000 0.537 246 P HA 0.062 nan 4.420 nan 0.000 0.258 246 P C 0.902 178.254 177.300 0.086 0.000 1.172 246 P CA 0.955 64.108 63.100 0.089 0.000 0.762 246 P CB 0.455 32.175 31.700 0.033 0.000 0.764 247 G N 2.561 111.406 108.800 0.075 0.000 2.225 247 G HA2 -0.290 3.670 3.960 0.001 0.000 0.267 247 G HA3 -0.290 3.670 3.960 0.001 0.000 0.267 247 G C -0.020 174.925 174.900 0.074 0.000 1.024 247 G CA -0.160 44.977 45.100 0.062 0.000 0.784 247 G HN 0.461 nan 8.290 nan 0.000 0.507 248 M N 0.970 120.631 119.600 0.101 0.000 2.436 248 M HA 0.437 4.918 4.480 0.001 0.000 0.331 248 M C 0.939 177.279 176.300 0.067 0.000 1.135 248 M CA -0.417 54.939 55.300 0.092 0.000 0.987 248 M CB 1.908 34.587 32.600 0.132 0.000 1.687 248 M HN 0.348 nan 8.290 nan 0.000 0.445 249 T N -0.898 113.685 114.554 0.047 0.000 2.882 249 T HA 0.307 4.657 4.350 0.001 0.000 0.287 249 T C -2.200 172.515 174.700 0.026 0.000 1.014 249 T CA -1.563 60.560 62.100 0.039 0.000 1.049 249 T CB 0.717 69.605 68.868 0.033 0.000 1.001 249 T HN 0.363 nan 8.240 nan 0.000 0.525 250 P HA -0.116 nan 4.420 nan 0.000 0.217 250 P C 1.579 178.887 177.300 0.014 0.000 1.151 250 P CA 1.625 64.744 63.100 0.031 0.000 0.849 250 P CB -0.244 31.488 31.700 0.053 0.000 0.787 251 A N -0.696 122.134 122.820 0.016 0.000 1.930 251 A HA -0.227 4.093 4.320 0.001 0.000 0.217 251 A C 2.198 179.781 177.584 -0.002 0.000 1.175 251 A CA 1.420 53.462 52.037 0.009 0.000 0.627 251 A CB -1.092 17.916 19.000 0.013 0.000 0.815 251 A HN 0.209 nan 8.150 nan 0.000 0.443 252 Q N -0.448 119.354 119.800 0.004 0.000 2.079 252 Q HA -0.041 4.299 4.340 0.001 0.000 0.200 252 Q C 2.003 177.994 176.000 -0.014 0.000 0.974 252 Q CA 1.349 57.161 55.803 0.015 0.000 0.840 252 Q CB -0.291 28.471 28.738 0.039 0.000 0.898 252 Q HN 0.717 nan 8.270 nan 0.000 0.430 253 I N 0.606 121.116 120.570 -0.100 0.000 2.127 253 I HA -0.314 3.856 4.170 0.001 0.000 0.241 253 I C 2.677 178.660 176.117 -0.223 0.000 1.075 253 I CA 1.291 62.395 61.300 -0.327 0.000 1.334 253 I CB -0.316 37.443 38.000 -0.402 0.000 1.040 253 I HN 0.171 nan 8.210 nan 0.000 0.405 254 R N 1.080 121.521 120.500 -0.099 0.000 2.105 254 R HA -0.164 4.177 4.340 0.001 0.000 0.239 254 R C 2.443 178.686 176.300 -0.096 0.000 1.135 254 R CA 1.360 57.419 56.100 -0.068 0.000 0.967 254 R CB -0.116 30.181 30.300 -0.004 0.000 0.861 254 R HN 0.274 nan 8.270 nan 0.000 0.442 255 R N -0.892 119.571 120.500 -0.063 0.000 2.075 255 R HA -0.168 4.172 4.340 0.001 0.000 0.232 255 R C 2.154 178.387 176.300 -0.112 0.000 1.126 255 R CA 1.632 57.689 56.100 -0.071 0.000 0.963 255 R CB -0.505 29.774 30.300 -0.034 0.000 0.858 255 R HN 0.296 nan 8.270 nan 0.000 0.435 256 Y N 1.245 121.423 120.300 -0.203 0.000 2.145 256 Y HA -0.217 4.333 4.550 0.001 0.000 0.286 256 Y C 2.213 177.815 175.900 -0.497 0.000 1.145 256 Y CA 1.469 59.422 58.100 -0.246 0.000 1.148 256 Y CB -0.410 38.008 38.460 -0.070 0.000 0.981 256 Y HN 0.065 nan 8.280 nan 0.000 0.507 257 A N 0.281 122.920 122.820 -0.302 0.000 2.131 257 A HA -0.210 4.110 4.320 0.001 0.000 0.220 257 A C 1.931 179.273 177.584 -0.403 0.000 1.158 257 A CA 1.711 53.426 52.037 -0.537 0.000 0.665 257 A CB -0.730 17.701 19.000 -0.948 0.000 0.795 257 A HN 0.699 nan 8.150 nan 0.000 0.460 258 E N -0.082 119.916 120.200 -0.337 0.000 2.265 258 E HA -0.228 4.122 4.350 0.001 0.000 0.196 258 E C 1.984 178.412 176.600 -0.287 0.000 0.996 258 E CA 1.096 57.352 56.400 -0.240 0.000 0.832 258 E CB -0.258 29.327 29.700 -0.192 0.000 0.756 258 E HN 0.879 nan 8.360 nan 0.000 0.491 259 R N 0.392 120.580 120.500 -0.522 0.000 2.285 259 R HA -0.084 4.256 4.340 0.001 0.000 0.213 259 R C 1.010 177.100 176.300 -0.350 0.000 1.068 259 R CA 0.754 56.538 56.100 -0.526 0.000 1.004 259 R CB -0.083 29.739 30.300 -0.798 0.000 0.873 259 R HN 0.215 nan 8.270 nan 0.000 0.467 260 W N 2.043 123.312 121.300 -0.052 0.000 3.220 260 W HA 0.306 4.967 4.660 0.001 0.000 0.328 260 W C 0.290 176.818 176.519 0.015 0.000 1.205 260 W CA -1.145 56.211 57.345 0.018 0.000 1.773 260 W CB -0.092 29.397 29.460 0.048 0.000 1.086 260 W HN 0.014 nan 8.180 nan 0.000 0.622 261 K N 3.344 123.800 120.400 0.094 0.000 2.469 261 K HA -0.053 4.268 4.320 0.001 0.000 0.274 261 K C -1.278 175.257 176.600 -0.107 0.000 0.983 261 K CA -0.332 55.937 56.287 -0.029 0.000 0.974 261 K CB 1.160 33.612 32.500 -0.080 0.000 0.913 261 K HN -0.221 nan 8.250 nan 0.000 0.493 262 P HA 0.081 nan 4.420 nan 0.000 0.249 262 P C -1.048 175.878 177.300 -0.623 0.000 1.583 262 P CA -0.068 62.718 63.100 -0.524 0.000 0.988 262 P CB -0.206 31.084 31.700 -0.685 0.000 1.530 263 W N -0.139 121.243 121.300 0.138 0.000 2.390 263 W HA 0.437 5.097 4.660 0.001 0.000 0.397 263 W C 1.629 178.259 176.519 0.185 0.000 0.839 263 W CA -0.656 56.803 57.345 0.189 0.000 2.576 263 W CB 0.166 29.756 29.460 0.217 0.000 1.346 263 W HN -0.137 nan 8.180 nan 0.000 0.708 264 R N 0.054 120.736 120.500 0.304 0.000 2.139 264 R HA -0.166 4.174 4.340 0.001 0.000 0.243 264 R C 2.026 178.489 176.300 0.272 0.000 1.145 264 R CA 1.866 58.171 56.100 0.341 0.000 0.976 264 R CB -0.234 30.247 30.300 0.302 0.000 0.866 264 R HN 0.095 nan 8.270 nan 0.000 0.449 265 S N -0.324 115.432 115.700 0.094 0.000 2.368 265 S HA -0.134 4.337 4.470 0.001 0.000 0.225 265 S C 1.496 175.974 174.600 -0.203 0.000 1.030 265 S CA 1.163 59.279 58.200 -0.141 0.000 0.999 265 S CB -0.232 62.790 63.200 -0.295 0.000 0.844 265 S HN 0.330 nan 8.310 nan 0.000 0.459 266 Y N 1.673 121.987 120.300 0.023 0.000 2.242 266 Y HA 0.017 4.568 4.550 0.001 0.000 0.291 266 Y C 2.607 178.492 175.900 -0.025 0.000 1.137 266 Y CA 0.402 58.476 58.100 -0.043 0.000 1.181 266 Y CB -0.897 37.534 38.460 -0.049 0.000 0.989 266 Y HN 0.250 nan 8.280 nan 0.000 0.527 267 A N 0.008 122.872 122.820 0.073 0.000 1.908 267 A HA -0.212 4.109 4.320 0.001 0.000 0.218 267 A C 2.223 179.710 177.584 -0.161 0.000 1.181 267 A CA 1.781 53.664 52.037 -0.255 0.000 0.627 267 A CB -1.149 17.568 19.000 -0.471 0.000 0.818 267 A HN 0.443 nan 8.150 nan 0.000 0.445 268 L N -0.243 120.956 121.223 -0.040 0.000 2.042 268 L HA -0.145 4.196 4.340 0.001 0.000 0.210 268 L C 2.293 178.956 176.870 -0.345 0.000 1.076 268 L CA 1.781 56.382 54.840 -0.398 0.000 0.749 268 L CB -0.378 41.237 42.059 -0.740 0.000 0.893 268 L HN 0.416 nan 8.230 nan 0.000 0.432 269 L N -1.433 119.672 121.223 -0.196 0.000 2.093 269 L HA -0.227 4.113 4.340 0.001 0.000 0.208 269 L C 2.479 179.351 176.870 0.002 0.000 1.085 269 L CA 1.304 56.130 54.840 -0.023 0.000 0.755 269 L CB -0.751 41.202 42.059 -0.175 0.000 0.904 269 L HN 0.376 nan 8.230 nan 0.000 0.435 270 H N -0.551 118.436 119.070 -0.138 0.000 2.357 270 H HA -0.079 4.477 4.556 0.001 0.000 0.301 270 H C 2.286 177.532 175.328 -0.136 0.000 1.082 270 H CA 1.552 57.503 56.048 -0.161 0.000 1.342 270 H CB 0.062 29.663 29.762 -0.268 0.000 1.389 270 H HN 0.194 nan 8.280 nan 0.000 0.511 271 I N -0.915 119.554 120.570 -0.169 0.000 2.315 271 I HA -0.274 3.897 4.170 0.001 0.000 0.248 271 I C 1.804 177.947 176.117 0.043 0.000 1.117 271 I CA 0.536 61.630 61.300 -0.344 0.000 1.404 271 I CB -0.149 37.503 38.000 -0.580 0.000 1.071 271 I HN 0.382 nan 8.210 nan 0.000 0.419 272 W N 0.885 122.172 121.300 -0.021 0.000 2.335 272 W HA -0.204 4.457 4.660 0.001 0.000 0.311 272 W C 1.568 178.048 176.519 -0.066 0.000 1.213 272 W CA 1.049 58.403 57.345 0.015 0.000 1.274 272 W CB -0.877 28.688 29.460 0.174 0.000 1.148 272 W HN 0.133 nan 8.180 nan 0.000 0.498 273 Y N -0.322 120.165 120.300 0.311 0.000 2.882 273 Y HA 0.220 4.770 4.550 0.001 0.000 0.361 273 Y C 0.136 176.136 175.900 0.167 0.000 1.058 273 Y CA 0.383 58.632 58.100 0.249 0.000 1.575 273 Y CB -0.344 38.346 38.460 0.383 0.000 1.383 273 Y HN -0.378 nan 8.280 nan 0.000 0.515 274 T N 0.424 115.099 114.554 0.202 0.000 3.209 274 T HA 0.098 4.449 4.350 0.001 0.000 0.366 274 T C -0.312 174.502 174.700 0.191 0.000 1.293 274 T CA -0.711 61.508 62.100 0.199 0.000 1.417 274 T CB 0.305 69.302 68.868 0.217 0.000 1.013 274 T HN 0.076 nan 8.240 nan 0.000 0.572 275 E N 1.275 121.554 120.200 0.132 0.000 2.502 275 E HA 0.193 4.543 4.350 0.001 0.000 0.261 275 E C 1.389 178.057 176.600 0.113 0.000 0.974 275 E CA 1.387 57.845 56.400 0.097 0.000 0.936 275 E CB 0.685 30.422 29.700 0.062 0.000 0.926 275 E HN 0.999 nan 8.360 nan 0.000 0.459 276 G N 3.664 112.522 108.800 0.097 0.000 2.162 276 G HA2 -0.303 3.658 3.960 0.001 0.000 0.260 276 G HA3 -0.303 3.658 3.960 0.001 0.000 0.260 276 G C 0.047 174.992 174.900 0.075 0.000 0.976 276 G CA 0.390 45.529 45.100 0.065 0.000 0.655 276 G HN 0.612 nan 8.290 nan 0.000 0.533 277 W N 2.232 123.519 121.300 -0.023 0.000 2.158 277 W HA 0.555 5.215 4.660 0.001 0.000 0.339 277 W C 0.624 177.080 176.519 -0.105 0.000 1.294 277 W CA 0.641 57.961 57.345 -0.043 0.000 1.231 277 W CB 0.460 29.902 29.460 -0.031 0.000 1.143 277 W HN 0.534 nan 8.180 nan 0.000 0.571 278 Q N 5.893 124.991 119.800 -1.169 0.000 2.435 278 Q HA 0.461 4.802 4.340 0.001 0.000 0.282 278 Q C -2.703 172.293 176.000 -1.674 0.000 1.020 278 Q CA -2.317 52.826 55.803 -1.100 0.000 0.820 278 Q CB 2.111 30.552 28.738 -0.495 0.000 1.436 278 Q HN 0.246 nan 8.270 nan 0.000 0.395 279 P HA 0.056 nan 4.420 nan 0.000 0.272 279 P C -0.714 176.413 177.300 -0.288 0.000 1.223 279 P CA -0.008 62.675 63.100 -0.695 0.000 0.784 279 P CB 0.920 32.312 31.700 -0.513 0.000 0.923 280 D N 1.077 121.484 120.400 0.012 0.000 2.289 280 D HA 0.041 4.681 4.640 0.001 0.000 0.266 280 D C 0.721 177.059 176.300 0.064 0.000 1.243 280 D CA 0.097 54.120 54.000 0.040 0.000 1.019 280 D CB 0.406 41.272 40.800 0.110 0.000 1.126 280 D HN 0.446 nan 8.370 nan 0.000 0.541 281 E N -0.238 119.992 120.200 0.050 0.000 2.499 281 E HA 0.346 4.696 4.350 0.001 0.000 0.207 281 E C -0.127 176.504 176.600 0.051 0.000 1.034 281 E CA -0.451 55.974 56.400 0.041 0.000 1.098 281 E CB 0.783 30.491 29.700 0.012 0.000 1.148 281 E HN 0.283 nan 8.360 nan 0.000 0.447 282 A N 0.000 122.871 122.820 0.086 0.000 2.254 282 A HA 0.000 4.320 4.320 0.001 0.000 0.244 282 A CA 0.000 52.055 52.037 0.031 0.000 0.836 282 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486