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 3cwa_1_B 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 0.000 176.144 176.300 -0.260 0.000 1.140 1 M CA 0.000 55.155 55.300 -0.242 0.000 0.988 1 M CB 0.000 32.422 32.600 -0.296 0.000 1.302 2 Y N 2.333 122.648 120.300 0.025 0.000 2.301 2 Y HA 0.535 5.077 4.550 -0.014 0.000 0.325 2 Y C 0.998 176.964 175.900 0.111 0.000 1.203 2 Y CA -0.156 57.975 58.100 0.053 0.000 1.255 2 Y CB 0.874 39.365 38.460 0.053 0.000 1.232 2 Y HN 0.299 nan 8.280 nan 0.000 0.501 3 T N 1.431 116.150 114.554 0.275 0.000 2.848 3 T HA 0.786 5.127 4.350 -0.015 0.000 0.285 3 T C -1.131 173.660 174.700 0.150 0.000 0.995 3 T CA -0.863 61.378 62.100 0.234 0.000 0.970 3 T CB 0.682 69.690 68.868 0.233 0.000 0.976 3 T HN 0.521 nan 8.240 nan 0.000 0.441 4 L N 2.869 124.161 121.223 0.115 0.000 2.362 4 L HA 0.548 4.879 4.340 -0.015 0.000 0.271 4 L C 0.014 176.938 176.870 0.091 0.000 1.002 4 L CA -1.120 53.788 54.840 0.114 0.000 0.818 4 L CB 2.086 44.237 42.059 0.153 0.000 1.298 4 L HN 0.743 nan 8.230 nan 0.000 0.420 5 N N 1.000 119.750 118.700 0.084 0.000 2.476 5 N HA 0.635 5.366 4.740 -0.015 0.000 0.275 5 N C -1.382 174.251 175.510 0.206 0.000 1.190 5 N CA -0.476 52.597 53.050 0.039 0.000 0.977 5 N CB 1.281 39.768 38.487 0.000 0.000 1.200 5 N HN 0.517 nan 8.380 nan 0.000 0.515 6 W N -0.496 120.866 121.300 0.104 0.000 3.137 6 W HA 0.385 5.034 4.660 -0.017 0.000 0.324 6 W C -1.965 174.611 176.519 0.095 0.000 1.253 6 W CA -0.890 56.529 57.345 0.123 0.000 1.183 6 W CB 0.454 30.026 29.460 0.187 0.000 1.424 6 W HN 0.341 nan 8.180 nan 0.000 0.566 7 Q N 2.415 122.492 119.800 0.461 0.000 2.257 7 Q HA 0.494 4.825 4.340 -0.015 0.000 0.255 7 Q C -2.343 173.884 176.000 0.379 0.000 0.920 7 Q CA -1.846 54.107 55.803 0.250 0.000 0.927 7 Q CB 1.827 30.634 28.738 0.115 0.000 1.229 7 Q HN 0.087 nan 8.270 nan 0.000 0.433 8 P HA 0.141 nan 4.420 nan 0.000 0.274 8 P C -2.402 174.909 177.300 0.018 0.000 1.237 8 P CA -1.111 62.053 63.100 0.108 0.000 0.793 8 P CB 0.135 31.696 31.700 -0.232 0.000 0.977 9 P HA 0.234 nan 4.420 nan 0.000 0.278 9 P C -1.658 175.620 177.300 -0.037 0.000 1.258 9 P CA -0.143 62.965 63.100 0.013 0.000 0.811 9 P CB 0.676 32.353 31.700 -0.038 0.000 1.063 10 Y N 0.259 120.433 120.300 -0.210 0.000 2.315 10 Y HA 0.197 4.738 4.550 -0.015 0.000 0.324 10 Y C -0.618 174.982 175.900 -0.499 0.000 1.062 10 Y CA -1.025 56.733 58.100 -0.570 0.000 1.159 10 Y CB 0.978 38.727 38.460 -1.185 0.000 1.145 10 Y HN 0.258 nan 8.280 nan 0.000 0.442 11 D N 5.065 125.291 120.400 -0.289 0.000 2.470 11 D HA -0.013 4.618 4.640 -0.015 0.000 0.226 11 D C 0.404 176.721 176.300 0.029 0.000 1.196 11 D CA 0.184 54.130 54.000 -0.090 0.000 0.979 11 D CB 0.146 40.843 40.800 -0.172 0.000 1.059 11 D HN 0.774 nan 8.370 nan 0.000 0.515 12 W N 1.691 123.111 121.300 0.201 0.000 2.402 12 W HA -0.149 4.503 4.660 -0.014 0.000 0.286 12 W C 2.593 179.185 176.519 0.121 0.000 1.221 12 W CA 0.233 57.654 57.345 0.126 0.000 1.257 12 W CB -0.037 29.373 29.460 -0.083 0.000 1.120 12 W HN 0.298 nan 8.180 nan 0.000 0.551 13 S N -0.657 115.234 115.700 0.318 0.000 2.359 13 S HA -0.272 4.189 4.470 -0.015 0.000 0.224 13 S C 1.284 176.013 174.600 0.215 0.000 1.035 13 S CA 1.583 59.921 58.200 0.230 0.000 1.018 13 S CB -1.000 62.312 63.200 0.187 0.000 0.876 13 S HN 0.491 nan 8.310 nan 0.000 0.448 14 W N 1.979 123.291 121.300 0.020 0.000 2.333 14 W HA -0.214 4.437 4.660 -0.015 0.000 0.316 14 W C 2.354 178.857 176.519 -0.028 0.000 1.215 14 W CA 1.936 59.253 57.345 -0.047 0.000 1.278 14 W CB -0.544 28.818 29.460 -0.164 0.000 1.154 14 W HN 0.266 nan 8.180 nan 0.000 0.486 15 M N 0.618 120.346 119.600 0.212 0.000 2.073 15 M HA -0.235 4.235 4.480 -0.015 0.000 0.258 15 M C 1.999 178.322 176.300 0.038 0.000 1.070 15 M CA 2.107 57.425 55.300 0.030 0.000 1.103 15 M CB -1.131 31.566 32.600 0.162 0.000 1.321 15 M HN 0.169 nan 8.290 nan 0.000 0.405 16 L N -0.822 120.511 121.223 0.183 0.000 2.141 16 L HA -0.065 4.265 4.340 -0.015 0.000 0.209 16 L C 2.468 179.378 176.870 0.068 0.000 1.094 16 L CA 1.040 55.991 54.840 0.185 0.000 0.763 16 L CB -1.423 40.764 42.059 0.213 0.000 0.908 16 L HN 0.584 nan 8.230 nan 0.000 0.437 17 G N -0.286 108.507 108.800 -0.012 0.000 2.402 17 G HA2 -0.318 3.632 3.960 -0.015 0.000 0.216 17 G HA3 -0.318 3.632 3.960 -0.015 0.000 0.216 17 G C 1.469 176.281 174.900 -0.147 0.000 1.162 17 G CA 0.460 45.516 45.100 -0.075 0.000 0.777 17 G HN 0.296 nan 8.290 nan 0.000 0.539 18 F N 1.199 120.861 119.950 -0.481 0.000 2.113 18 F HA 0.077 4.596 4.527 -0.013 0.000 0.297 18 F C 2.394 178.046 175.800 -0.246 0.000 1.103 18 F CA 1.139 58.840 58.000 -0.498 0.000 1.248 18 F CB -0.177 38.260 39.000 -0.937 0.000 0.999 18 F HN 0.040 nan 8.300 nan 0.000 0.475 19 L N -0.236 121.066 121.223 0.131 0.000 2.109 19 L HA -0.111 4.220 4.340 -0.015 0.000 0.207 19 L C 2.780 179.691 176.870 0.068 0.000 1.086 19 L CA 0.996 55.910 54.840 0.124 0.000 0.760 19 L CB -1.186 40.944 42.059 0.118 0.000 0.910 19 L HN 0.219 nan 8.230 nan 0.000 0.437 20 A N 0.252 123.100 122.820 0.046 0.000 1.902 20 A HA -0.163 4.148 4.320 -0.015 0.000 0.217 20 A C 2.525 180.086 177.584 -0.038 0.000 1.181 20 A CA 1.681 53.731 52.037 0.022 0.000 0.623 20 A CB -0.688 18.318 19.000 0.010 0.000 0.818 20 A HN 0.383 nan 8.150 nan 0.000 0.443 21 A N -0.475 122.283 122.820 -0.104 0.000 2.019 21 A HA -0.110 4.201 4.320 -0.015 0.000 0.219 21 A C 2.082 179.580 177.584 -0.144 0.000 1.164 21 A CA 1.424 53.376 52.037 -0.141 0.000 0.644 21 A CB -0.300 18.573 19.000 -0.212 0.000 0.805 21 A HN 0.543 nan 8.150 nan 0.000 0.449 22 R N -0.645 119.764 120.500 -0.151 0.000 2.432 22 R HA 0.376 4.707 4.340 -0.015 0.000 0.260 22 R C 0.455 176.750 176.300 -0.009 0.000 0.935 22 R CA 0.265 56.303 56.100 -0.103 0.000 1.080 22 R CB 0.178 30.386 30.300 -0.154 0.000 1.155 22 R HN 0.389 nan 8.270 nan 0.000 0.531 23 A N 1.226 124.055 122.820 0.014 0.000 2.511 23 A HA 0.213 4.524 4.320 -0.015 0.000 0.242 23 A C 0.236 177.848 177.584 0.047 0.000 1.069 23 A CA -0.003 52.068 52.037 0.056 0.000 0.763 23 A CB 0.431 19.459 19.000 0.048 0.000 1.001 23 A HN 0.042 nan 8.150 nan 0.000 0.498 24 V N 3.571 123.532 119.914 0.078 0.000 2.350 24 V HA 0.207 4.318 4.120 -0.015 0.000 0.276 24 V C 0.573 176.704 176.094 0.062 0.000 1.028 24 V CA -0.463 61.888 62.300 0.085 0.000 0.860 24 V CB 1.113 33.028 31.823 0.154 0.000 0.990 24 V HN 0.937 nan 8.190 nan 0.000 0.453 25 S N 3.592 119.308 115.700 0.026 0.000 2.552 25 S HA 0.183 4.644 4.470 -0.015 0.000 0.289 25 S C 1.182 175.779 174.600 -0.006 0.000 1.304 25 S CA 0.429 58.624 58.200 -0.008 0.000 1.063 25 S CB 0.651 63.839 63.200 -0.020 0.000 0.848 25 S HN 1.062 nan 8.310 nan 0.000 0.499 26 S N 0.020 115.683 115.700 -0.060 0.000 2.427 26 S HA -0.170 4.291 4.470 -0.015 0.000 0.253 26 S C 1.005 175.640 174.600 0.058 0.000 1.246 26 S CA 1.103 59.264 58.200 -0.066 0.000 1.421 26 S CB -1.224 61.967 63.200 -0.016 0.000 1.769 26 S HN 0.549 nan 8.310 nan 0.000 0.620 27 V N 1.336 121.323 119.914 0.121 0.000 2.743 27 V HA 0.227 4.338 4.120 -0.015 0.000 0.237 27 V C 0.734 176.994 176.094 0.277 0.000 1.113 27 V CA 1.327 63.772 62.300 0.242 0.000 1.141 27 V CB 0.117 32.091 31.823 0.251 0.000 0.873 27 V HN 0.703 nan 8.190 nan 0.000 0.486 28 E N -0.211 120.083 120.200 0.157 0.000 2.343 28 E HA 0.541 4.882 4.350 -0.015 0.000 0.270 28 E C -1.542 175.053 176.600 -0.007 0.000 0.895 28 E CA -0.573 55.864 56.400 0.061 0.000 0.767 28 E CB 2.322 32.014 29.700 -0.015 0.000 1.248 28 E HN 0.097 nan 8.360 nan 0.000 0.440 29 T N 1.094 115.591 114.554 -0.095 0.000 2.824 29 T HA 0.474 4.815 4.350 -0.015 0.000 0.282 29 T C -0.793 173.751 174.700 -0.260 0.000 0.993 29 T CA -0.608 61.424 62.100 -0.115 0.000 0.967 29 T CB 1.455 70.317 68.868 -0.009 0.000 0.960 29 T HN 0.353 nan 8.240 nan 0.000 0.441 30 V N 2.006 121.810 119.914 -0.185 0.000 2.577 30 V HA 0.889 5.000 4.120 -0.015 0.000 0.303 30 V C -0.038 175.924 176.094 -0.220 0.000 1.042 30 V CA -0.753 61.462 62.300 -0.142 0.000 0.872 30 V CB 1.359 33.233 31.823 0.084 0.000 0.998 30 V HN 1.134 nan 8.190 nan 0.000 0.423 31 A N 2.535 125.137 122.820 -0.363 0.000 2.443 31 A HA 0.735 5.046 4.320 -0.015 0.000 0.278 31 A C 0.495 178.029 177.584 -0.083 0.000 1.252 31 A CA -0.336 51.553 52.037 -0.247 0.000 0.816 31 A CB 1.089 19.869 19.000 -0.367 0.000 1.369 31 A HN 0.639 nan 8.150 nan 0.000 0.446 32 D N 0.123 120.527 120.400 0.006 0.000 2.144 32 D HA -0.084 4.547 4.640 -0.015 0.000 0.200 32 D C 2.003 178.342 176.300 0.065 0.000 0.978 32 D CA 2.280 56.310 54.000 0.050 0.000 0.833 32 D CB 0.026 40.862 40.800 0.061 0.000 0.961 32 D HN 0.496 nan 8.370 nan 0.000 0.470 33 S N -1.449 114.318 115.700 0.112 0.000 2.524 33 S HA 0.144 4.605 4.470 -0.015 0.000 0.215 33 S C 0.256 174.970 174.600 0.190 0.000 0.986 33 S CA -0.445 57.830 58.200 0.125 0.000 0.911 33 S CB -0.025 63.264 63.200 0.147 0.000 0.805 33 S HN 0.357 nan 8.310 nan 0.000 0.501 34 Y N -1.661 118.635 120.300 -0.006 0.000 2.788 34 Y HA 0.742 5.282 4.550 -0.015 0.000 0.335 34 Y C -1.704 174.280 175.900 0.140 0.000 1.287 34 Y CA -2.611 55.495 58.100 0.010 0.000 1.068 34 Y CB 0.453 38.910 38.460 -0.005 0.000 1.340 34 Y HN 0.016 nan 8.280 nan 0.000 0.449 35 Y N 1.289 121.608 120.300 0.031 0.000 2.457 35 Y HA 0.885 5.427 4.550 -0.014 0.000 0.343 35 Y C -1.465 174.544 175.900 0.182 0.000 0.994 35 Y CA -0.801 57.333 58.100 0.056 0.000 1.031 35 Y CB 1.937 40.569 38.460 0.286 0.000 1.246 35 Y HN 1.135 nan 8.280 nan 0.000 0.449 36 A N 6.251 128.729 122.820 -0.570 0.000 2.520 36 A HA 0.943 5.254 4.320 -0.015 0.000 0.298 36 A C -1.481 175.845 177.584 -0.430 0.000 1.051 36 A CA -0.846 51.013 52.037 -0.297 0.000 0.690 36 A CB 1.808 20.837 19.000 0.049 0.000 1.281 36 A HN 0.969 nan 8.150 nan 0.000 0.402 37 R N -0.265 120.057 120.500 -0.297 0.000 2.728 37 R HA 0.700 5.031 4.340 -0.015 0.000 0.274 37 R C -0.586 175.564 176.300 -0.250 0.000 1.030 37 R CA -0.166 55.828 56.100 -0.176 0.000 0.876 37 R CB 0.801 31.064 30.300 -0.062 0.000 1.259 37 R HN 0.969 nan 8.270 nan 0.000 0.468 38 S N 0.805 116.433 115.700 -0.119 0.000 2.592 38 S HA 0.569 5.030 4.470 -0.015 0.000 0.271 38 S C -0.254 174.366 174.600 0.034 0.000 1.326 38 S CA -0.646 57.513 58.200 -0.068 0.000 1.024 38 S CB 1.002 64.276 63.200 0.124 0.000 0.921 38 S HN 0.477 nan 8.310 nan 0.000 0.527 39 L N 0.919 122.172 121.223 0.051 0.000 2.493 39 L HA 0.735 5.066 4.340 -0.015 0.000 0.265 39 L C -0.911 176.027 176.870 0.113 0.000 0.954 39 L CA -0.395 54.497 54.840 0.087 0.000 0.844 39 L CB 1.763 43.863 42.059 0.067 0.000 1.302 39 L HN 1.074 nan 8.230 nan 0.000 0.405 40 A N 4.125 127.024 122.820 0.131 0.000 2.330 40 A HA 0.831 5.142 4.320 -0.015 0.000 0.313 40 A C -1.516 176.150 177.584 0.136 0.000 1.124 40 A CA -0.490 51.631 52.037 0.139 0.000 0.774 40 A CB 1.601 20.688 19.000 0.144 0.000 1.198 40 A HN 0.468 nan 8.150 nan 0.000 0.465 41 V N 3.417 123.424 119.914 0.155 0.000 2.380 41 V HA 0.619 4.730 4.120 -0.015 0.000 0.272 41 V C 0.929 177.138 176.094 0.192 0.000 1.011 41 V CA 0.570 62.964 62.300 0.157 0.000 0.826 41 V CB 0.026 31.939 31.823 0.150 0.000 1.040 41 V HN 2.142 nan 8.190 nan 0.000 0.441 42 G N 4.526 113.398 108.800 0.120 0.000 2.531 42 G HA2 -0.217 3.734 3.960 -0.015 0.000 0.274 42 G HA3 -0.217 3.734 3.960 -0.015 0.000 0.274 42 G C 0.431 175.330 174.900 -0.001 0.000 1.159 42 G CA 0.413 45.553 45.100 0.067 0.000 0.969 42 G HN 0.540 nan 8.290 nan 0.000 0.554 43 E N 0.603 120.709 120.200 -0.158 0.000 2.463 43 E HA 0.233 4.574 4.350 -0.015 0.000 0.193 43 E C -0.151 176.280 176.600 -0.282 0.000 1.041 43 E CA 0.163 56.424 56.400 -0.231 0.000 0.879 43 E CB 0.188 29.706 29.700 -0.304 0.000 0.997 43 E HN 0.444 nan 8.360 nan 0.000 0.478 44 Y N 0.817 121.146 120.300 0.048 0.000 2.313 44 Y HA 0.379 4.920 4.550 -0.015 0.000 0.332 44 Y C 0.846 176.783 175.900 0.062 0.000 1.071 44 Y CA -0.303 57.828 58.100 0.052 0.000 1.169 44 Y CB 0.971 39.459 38.460 0.047 0.000 1.192 44 Y HN -0.293 nan 8.280 nan 0.000 0.487 45 R N 1.264 121.891 120.500 0.212 0.000 2.808 45 R HA 0.860 5.191 4.340 -0.015 0.000 0.272 45 R C -0.402 175.996 176.300 0.163 0.000 0.995 45 R CA -1.047 55.150 56.100 0.162 0.000 0.917 45 R CB 2.553 32.931 30.300 0.130 0.000 1.217 45 R HN 0.881 nan 8.270 nan 0.000 0.471 46 G N -0.064 108.820 108.800 0.140 0.000 2.336 46 G HA2 0.305 4.256 3.960 -0.015 0.000 0.286 46 G HA3 0.305 4.256 3.960 -0.015 0.000 0.286 46 G C -1.923 172.985 174.900 0.013 0.000 1.269 46 G CA -0.626 44.563 45.100 0.148 0.000 0.873 46 G HN 0.324 nan 8.290 nan 0.000 0.494 47 V N 0.096 119.951 119.914 -0.098 0.000 2.540 47 V HA 0.672 4.783 4.120 -0.015 0.000 0.302 47 V C -0.080 175.891 176.094 -0.205 0.000 1.035 47 V CA -0.696 61.395 62.300 -0.349 0.000 0.873 47 V CB 1.481 32.825 31.823 -0.798 0.000 0.992 47 V HN 0.689 nan 8.190 nan 0.000 0.428 48 V N 3.484 123.306 119.914 -0.153 0.000 2.483 48 V HA 0.622 4.733 4.120 -0.015 0.000 0.295 48 V C 0.118 176.205 176.094 -0.012 0.000 1.035 48 V CA -0.212 62.074 62.300 -0.024 0.000 0.896 48 V CB 2.119 33.979 31.823 0.062 0.000 0.986 48 V HN 0.980 nan 8.190 nan 0.000 0.447 49 T N 3.667 118.251 114.554 0.050 0.000 2.879 49 T HA 0.709 5.050 4.350 -0.015 0.000 0.290 49 T C -0.378 174.418 174.700 0.161 0.000 0.993 49 T CA -0.352 61.807 62.100 0.098 0.000 0.975 49 T CB 1.612 70.494 68.868 0.023 0.000 0.981 49 T HN 0.912 nan 8.240 nan 0.000 0.439 50 A N 3.857 126.819 122.820 0.237 0.000 2.318 50 A HA 0.845 5.156 4.320 -0.015 0.000 0.317 50 A C -0.550 177.062 177.584 0.046 0.000 1.159 50 A CA -0.718 51.410 52.037 0.151 0.000 0.799 50 A CB 0.411 19.537 19.000 0.209 0.000 1.194 50 A HN 0.874 nan 8.150 nan 0.000 0.479 51 I N 4.779 125.321 120.570 -0.047 0.000 2.439 51 I HA 0.318 4.479 4.170 -0.015 0.000 0.283 51 I C -2.411 173.521 176.117 -0.307 0.000 1.023 51 I CA -2.139 59.095 61.300 -0.109 0.000 1.100 51 I CB 2.495 40.496 38.000 0.003 0.000 1.238 51 I HN 0.457 nan 8.210 nan 0.000 0.445 52 P HA 0.092 nan 4.420 nan 0.000 0.275 52 P C -1.077 175.989 177.300 -0.389 0.000 1.227 52 P CA -0.058 62.565 63.100 -0.796 0.000 0.781 52 P CB 1.487 32.014 31.700 -1.954 0.000 0.906 53 D N 3.570 123.828 120.400 -0.236 0.000 2.464 53 D HA 0.132 4.763 4.640 -0.015 0.000 0.243 53 D C 1.190 177.484 176.300 -0.010 0.000 1.104 53 D CA -0.604 53.304 54.000 -0.153 0.000 0.883 53 D CB 0.362 40.989 40.800 -0.288 0.000 1.050 53 D HN 0.000 nan 8.370 nan 0.000 0.524 54 I N 2.557 123.190 120.570 0.105 0.000 2.394 54 I HA -0.176 3.985 4.170 -0.015 0.000 0.251 54 I C 2.294 178.515 176.117 0.172 0.000 1.136 54 I CA 0.739 62.201 61.300 0.269 0.000 1.425 54 I CB -1.234 36.906 38.000 0.233 0.000 1.079 54 I HN 0.429 nan 8.210 nan 0.000 0.425 55 A N 1.818 124.663 122.820 0.043 0.000 1.883 55 A HA -0.210 4.101 4.320 -0.015 0.000 0.217 55 A C 2.278 179.762 177.584 -0.168 0.000 1.186 55 A CA 1.981 54.003 52.037 -0.025 0.000 0.624 55 A CB -0.506 18.474 19.000 -0.033 0.000 0.822 55 A HN 0.586 nan 8.150 nan 0.000 0.444 56 R N -1.847 118.517 120.500 -0.226 0.000 2.468 56 R HA 0.215 4.546 4.340 -0.015 0.000 0.280 56 R C -0.486 175.505 176.300 -0.514 0.000 0.963 56 R CA 0.323 56.190 56.100 -0.387 0.000 1.083 56 R CB -0.666 29.487 30.300 -0.245 0.000 1.200 56 R HN 0.652 nan 8.270 nan 0.000 0.541 57 H N -0.061 118.622 119.070 -0.645 0.000 2.748 57 H HA -0.161 4.386 4.556 -0.015 0.000 0.322 57 H C -0.776 173.533 175.328 -1.698 0.000 1.208 57 H CA 0.681 55.850 56.048 -1.465 0.000 1.151 57 H CB -1.181 28.039 29.762 -0.903 0.000 1.505 57 H HN 0.380 nan 8.280 nan 0.000 0.429 58 T N 0.321 114.134 114.554 -1.234 0.000 2.864 58 T HA 0.586 4.927 4.350 -0.015 0.000 0.299 58 T C -1.450 173.128 174.700 -0.204 0.000 1.166 58 T CA -0.888 60.868 62.100 -0.573 0.000 1.007 58 T CB 1.891 70.515 68.868 -0.408 0.000 1.219 58 T HN 0.206 nan 8.240 nan 0.000 0.506 59 L N 2.761 123.941 121.223 -0.072 0.000 2.362 59 L HA 0.599 4.930 4.340 -0.015 0.000 0.275 59 L C -1.099 175.684 176.870 -0.145 0.000 0.998 59 L CA -0.266 54.506 54.840 -0.112 0.000 0.820 59 L CB 1.365 43.451 42.059 0.045 0.000 1.270 59 L HN 0.809 nan 8.230 nan 0.000 0.415 60 H N 5.527 124.582 119.070 -0.024 0.000 2.489 60 H HA 0.591 5.138 4.556 -0.015 0.000 0.322 60 H C -0.665 174.685 175.328 0.037 0.000 1.091 60 H CA -0.808 55.244 56.048 0.006 0.000 1.291 60 H CB 1.398 31.141 29.762 -0.032 0.000 1.436 60 H HN 0.377 nan 8.280 nan 0.000 0.480 61 I N 2.866 123.575 120.570 0.231 0.000 2.406 61 I HA 0.151 4.312 4.170 -0.015 0.000 0.290 61 I C -0.192 176.056 176.117 0.218 0.000 0.999 61 I CA -0.575 60.849 61.300 0.208 0.000 1.124 61 I CB 1.253 39.383 38.000 0.216 0.000 1.289 61 I HN 0.645 nan 8.210 nan 0.000 0.441 62 N N 6.802 125.588 118.700 0.145 0.000 2.342 62 N HA 0.623 5.354 4.740 -0.015 0.000 0.293 62 N C -1.582 173.991 175.510 0.106 0.000 1.026 62 N CA -0.413 52.701 53.050 0.107 0.000 0.857 62 N CB 1.438 39.939 38.487 0.024 0.000 1.256 62 N HN 0.496 nan 8.380 nan 0.000 0.484 63 L N 2.088 123.397 121.223 0.143 0.000 2.322 63 L HA 0.500 4.830 4.340 -0.015 0.000 0.281 63 L C 0.421 177.348 176.870 0.096 0.000 1.014 63 L CA -1.058 53.849 54.840 0.112 0.000 0.815 63 L CB 1.736 43.885 42.059 0.150 0.000 1.247 63 L HN 0.675 nan 8.230 nan 0.000 0.421 64 S N 1.576 117.326 115.700 0.083 0.000 2.579 64 S HA 0.209 4.670 4.470 -0.015 0.000 0.275 64 S C 1.331 176.023 174.600 0.154 0.000 1.345 64 S CA -0.046 58.253 58.200 0.166 0.000 1.031 64 S CB 1.487 64.866 63.200 0.298 0.000 0.892 64 S HN 0.747 nan 8.310 nan 0.000 0.529 65 A N 2.847 125.758 122.820 0.151 0.000 1.971 65 A HA -0.043 4.267 4.320 -0.015 0.000 0.222 65 A C 2.230 179.881 177.584 0.111 0.000 1.182 65 A CA 2.084 54.186 52.037 0.109 0.000 0.649 65 A CB -1.889 17.163 19.000 0.087 0.000 0.818 65 A HN 1.319 nan 8.150 nan 0.000 0.458 66 G N -1.071 107.814 108.800 0.140 0.000 2.498 66 G HA2 0.017 3.968 3.960 -0.015 0.000 0.219 66 G HA3 0.017 3.968 3.960 -0.015 0.000 0.219 66 G C 1.222 176.223 174.900 0.169 0.000 1.119 66 G CA 0.952 46.152 45.100 0.167 0.000 0.766 66 G HN 0.491 nan 8.290 nan 0.000 0.552 67 L N -0.150 121.138 121.223 0.108 0.000 2.693 67 L HA 0.243 4.574 4.340 -0.015 0.000 0.235 67 L C 2.057 178.909 176.870 -0.030 0.000 1.127 67 L CA -0.166 54.706 54.840 0.052 0.000 0.914 67 L CB 0.250 42.350 42.059 0.068 0.000 1.193 67 L HN 0.008 nan 8.230 nan 0.000 0.502 68 E N 0.890 121.086 120.200 -0.008 0.000 2.085 68 E HA -0.176 4.165 4.350 -0.015 0.000 0.194 68 E C -0.401 176.132 176.600 -0.112 0.000 0.994 68 E CA 1.343 57.739 56.400 -0.006 0.000 0.801 68 E CB -1.254 28.470 29.700 0.041 0.000 0.743 68 E HN 0.384 nan 8.360 nan 0.000 0.453 69 P HA -0.121 nan 4.420 nan 0.000 0.218 69 P C 0.984 178.065 177.300 -0.364 0.000 1.146 69 P CA 1.211 64.081 63.100 -0.384 0.000 0.813 69 P CB 0.073 31.299 31.700 -0.790 0.000 0.778 70 V N -5.923 113.784 119.914 -0.346 0.000 2.854 70 V HA 0.610 4.721 4.120 -0.015 0.000 0.366 70 V C 1.455 177.470 176.094 -0.131 0.000 1.322 70 V CA -0.033 62.148 62.300 -0.197 0.000 1.243 70 V CB -0.494 31.246 31.823 -0.138 0.000 1.337 70 V HN -0.066 nan 8.190 nan 0.000 0.585 71 A N 1.772 124.505 122.820 -0.145 0.000 1.873 71 A HA -0.076 4.235 4.320 -0.015 0.000 0.218 71 A C 2.485 179.924 177.584 -0.242 0.000 1.193 71 A CA 2.767 54.681 52.037 -0.205 0.000 0.629 71 A CB -0.939 17.907 19.000 -0.256 0.000 0.826 71 A HN 1.268 nan 8.150 nan 0.000 0.447 72 A N -0.804 121.899 122.820 -0.195 0.000 1.917 72 A HA -0.263 4.048 4.320 -0.015 0.000 0.219 72 A C 2.040 179.571 177.584 -0.089 0.000 1.182 72 A CA 2.079 54.029 52.037 -0.146 0.000 0.633 72 A CB -0.608 18.341 19.000 -0.086 0.000 0.819 72 A HN 0.695 nan 8.150 nan 0.000 0.448 73 E N -1.084 119.079 120.200 -0.062 0.000 2.150 73 E HA -0.149 4.192 4.350 -0.015 0.000 0.193 73 E C 1.975 178.565 176.600 -0.017 0.000 0.985 73 E CA 1.072 57.458 56.400 -0.024 0.000 0.814 73 E CB -0.207 29.492 29.700 -0.002 0.000 0.752 73 E HN 0.678 nan 8.360 nan 0.000 0.466 74 C N 0.404 119.682 119.300 -0.036 0.000 2.432 74 C HA -0.104 4.347 4.460 -0.015 0.000 0.277 74 C C 2.529 177.514 174.990 -0.008 0.000 1.249 74 C CA 0.420 59.431 59.018 -0.012 0.000 1.725 74 C CB -0.942 26.783 27.740 -0.024 0.000 2.028 74 C HN 0.466 nan 8.230 nan 0.000 0.477 75 L N 1.116 122.300 121.223 -0.065 0.000 2.042 75 L HA -0.202 4.129 4.340 -0.015 0.000 0.210 75 L C 2.893 179.776 176.870 0.023 0.000 1.076 75 L CA 1.817 56.636 54.840 -0.036 0.000 0.749 75 L CB -0.921 41.068 42.059 -0.116 0.000 0.893 75 L HN 0.359 nan 8.230 nan 0.000 0.432 76 A N 0.101 122.925 122.820 0.007 0.000 1.933 76 A HA -0.208 4.103 4.320 -0.015 0.000 0.218 76 A C 2.326 179.930 177.584 0.033 0.000 1.175 76 A CA 1.636 53.688 52.037 0.024 0.000 0.628 76 A CB -0.327 18.680 19.000 0.012 0.000 0.814 76 A HN 0.326 nan 8.150 nan 0.000 0.444 77 K N -0.991 119.426 120.400 0.029 0.000 2.057 77 K HA -0.090 4.221 4.320 -0.015 0.000 0.207 77 K C 2.033 178.651 176.600 0.030 0.000 1.049 77 K CA 1.508 57.809 56.287 0.024 0.000 0.931 77 K CB -0.237 32.281 32.500 0.030 0.000 0.714 77 K HN 0.346 nan 8.250 nan 0.000 0.440 78 M N 0.726 120.378 119.600 0.086 0.000 2.175 78 M HA -0.112 4.359 4.480 -0.015 0.000 0.264 78 M C 2.429 178.850 176.300 0.202 0.000 1.063 78 M CA 1.654 57.058 55.300 0.174 0.000 1.119 78 M CB -1.107 31.657 32.600 0.273 0.000 1.377 78 M HN 0.159 nan 8.290 nan 0.000 0.415 79 S N -0.005 115.788 115.700 0.155 0.000 2.402 79 S HA -0.092 4.369 4.470 -0.015 0.000 0.229 79 S C 2.048 176.706 174.600 0.097 0.000 1.021 79 S CA 0.778 59.076 58.200 0.163 0.000 0.974 79 S CB -0.385 62.890 63.200 0.125 0.000 0.800 79 S HN 0.464 nan 8.310 nan 0.000 0.484 80 R N 0.080 120.597 120.500 0.029 0.000 2.093 80 R HA 0.177 4.508 4.340 -0.015 0.000 0.224 80 R C 2.356 178.589 176.300 -0.111 0.000 1.101 80 R CA 1.069 57.152 56.100 -0.028 0.000 0.979 80 R CB -0.536 29.742 30.300 -0.037 0.000 0.877 80 R HN 0.433 nan 8.270 nan 0.000 0.441 81 L N -0.129 120.981 121.223 -0.188 0.000 2.056 81 L HA -0.060 4.271 4.340 -0.015 0.000 0.207 81 L C 1.159 177.703 176.870 -0.545 0.000 1.078 81 L CA 1.817 56.397 54.840 -0.434 0.000 0.749 81 L CB -0.166 41.511 42.059 -0.637 0.000 0.901 81 L HN -0.016 nan 8.230 nan 0.000 0.433 82 F N -0.133 119.804 119.950 -0.022 0.000 2.693 82 F HA 0.218 4.735 4.527 -0.016 0.000 0.303 82 F C 0.856 176.672 175.800 0.026 0.000 1.097 82 F CA -0.155 57.856 58.000 0.019 0.000 1.330 82 F CB -0.650 38.438 39.000 0.147 0.000 1.067 82 F HN 0.124 nan 8.300 nan 0.000 0.565 83 D N 0.717 121.169 120.400 0.087 0.000 2.708 83 D HA -0.227 4.404 4.640 -0.015 0.000 0.236 83 D C 1.100 177.474 176.300 0.123 0.000 1.146 83 D CA 0.384 54.413 54.000 0.047 0.000 0.662 83 D CB -1.061 39.706 40.800 -0.056 0.000 1.059 83 D HN 0.332 nan 8.370 nan 0.000 0.428 84 L N -0.422 120.929 121.223 0.213 0.000 2.261 84 L HA -0.234 4.097 4.340 -0.015 0.000 0.216 84 L C 2.612 179.598 176.870 0.192 0.000 1.114 84 L CA 1.645 56.646 54.840 0.269 0.000 0.777 84 L CB -0.527 41.706 42.059 0.289 0.000 0.910 84 L HN 0.349 nan 8.230 nan 0.000 0.440 85 Q N -0.164 119.710 119.800 0.123 0.000 2.224 85 Q HA -0.101 4.230 4.340 -0.015 0.000 0.203 85 Q C 1.305 177.331 176.000 0.043 0.000 0.970 85 Q CA 0.618 56.472 55.803 0.085 0.000 0.865 85 Q CB -1.120 27.661 28.738 0.072 0.000 0.922 85 Q HN 0.381 nan 8.270 nan 0.000 0.445 86 C N 2.632 121.939 119.300 0.012 0.000 2.538 86 C HA 0.091 4.542 4.460 -0.015 0.000 0.408 86 C C 0.115 175.028 174.990 -0.128 0.000 1.421 86 C CA -0.084 58.874 59.018 -0.100 0.000 1.642 86 C CB -1.012 26.626 27.740 -0.169 0.000 2.553 86 C HN 0.608 nan 8.230 nan 0.000 0.604 87 N N 7.263 125.833 118.700 -0.216 0.000 2.707 87 N HA 0.292 5.023 4.740 -0.015 0.000 0.235 87 N C -1.190 174.134 175.510 -0.311 0.000 1.028 87 N CA -1.958 50.980 53.050 -0.187 0.000 0.906 87 N CB 1.389 39.792 38.487 -0.139 0.000 1.131 87 N HN 0.526 nan 8.380 nan 0.000 0.509 88 P HA -0.175 nan 4.420 nan 0.000 0.218 88 P C 0.743 177.869 177.300 -0.289 0.000 1.146 88 P CA 1.233 64.129 63.100 -0.340 0.000 0.813 88 P CB 0.688 32.232 31.700 -0.260 0.000 0.778 89 Q N -0.421 119.255 119.800 -0.206 0.000 2.079 89 Q HA -0.043 4.287 4.340 -0.015 0.000 0.200 89 Q C 2.420 178.311 176.000 -0.182 0.000 0.974 89 Q CA 1.201 56.909 55.803 -0.159 0.000 0.840 89 Q CB -0.660 28.020 28.738 -0.097 0.000 0.898 89 Q HN 0.281 nan 8.270 nan 0.000 0.430 90 I N -0.599 119.837 120.570 -0.224 0.000 2.163 90 I HA -0.258 3.903 4.170 -0.015 0.000 0.240 90 I C 1.966 177.861 176.117 -0.370 0.000 1.081 90 I CA 0.871 62.043 61.300 -0.214 0.000 1.353 90 I CB -0.381 37.502 38.000 -0.195 0.000 1.054 90 I HN 0.048 nan 8.210 nan 0.000 0.407 91 V N 1.310 120.805 119.914 -0.698 0.000 2.255 91 V HA -0.316 3.795 4.120 -0.015 0.000 0.247 91 V C 1.891 177.720 176.094 -0.441 0.000 1.051 91 V CA 2.523 64.285 62.300 -0.896 0.000 1.018 91 V CB -1.091 30.036 31.823 -1.159 0.000 0.641 91 V HN 0.481 nan 8.190 nan 0.000 0.445 92 N N 0.305 118.788 118.700 -0.360 0.000 2.381 92 N HA -0.078 4.653 4.740 -0.015 0.000 0.182 92 N C 1.854 177.279 175.510 -0.142 0.000 1.025 92 N CA 0.882 53.787 53.050 -0.241 0.000 0.888 92 N CB -0.282 38.073 38.487 -0.221 0.000 0.965 92 N HN 0.548 nan 8.380 nan 0.000 0.438 93 G N 0.703 109.432 108.800 -0.119 0.000 2.402 93 G HA2 -0.138 3.813 3.960 -0.015 0.000 0.216 93 G HA3 -0.138 3.813 3.960 -0.015 0.000 0.216 93 G C 1.552 176.459 174.900 0.012 0.000 1.162 93 G CA 0.754 45.827 45.100 -0.044 0.000 0.777 93 G HN 0.352 nan 8.290 nan 0.000 0.539 94 A N 0.525 123.373 122.820 0.047 0.000 1.898 94 A HA 0.254 4.565 4.320 -0.015 0.000 0.214 94 A C 2.322 180.010 177.584 0.174 0.000 1.183 94 A CA 0.752 52.889 52.037 0.167 0.000 0.622 94 A CB -0.341 18.889 19.000 0.384 0.000 0.824 94 A HN 0.301 nan 8.150 nan 0.000 0.444 95 L N -0.823 120.451 121.223 0.084 0.000 2.362 95 L HA 0.070 4.401 4.340 -0.015 0.000 0.219 95 L C 1.816 178.713 176.870 0.045 0.000 1.134 95 L CA 0.422 55.286 54.840 0.040 0.000 0.807 95 L CB -1.232 40.707 42.059 -0.200 0.000 0.927 95 L HN 0.671 nan 8.230 nan 0.000 0.447 96 G N 1.607 110.421 108.800 0.023 0.000 2.566 96 G HA2 -0.418 3.532 3.960 -0.015 0.000 0.280 96 G HA3 -0.418 3.532 3.960 -0.015 0.000 0.280 96 G C 0.843 175.735 174.900 -0.013 0.000 1.225 96 G CA 0.579 45.697 45.100 0.031 0.000 0.966 96 G HN 0.501 nan 8.290 nan 0.000 0.560 97 R N -0.076 120.444 120.500 0.033 0.000 2.159 97 R HA 0.036 4.367 4.340 -0.015 0.000 0.237 97 R C 2.615 178.910 176.300 -0.009 0.000 1.131 97 R CA 2.018 58.130 56.100 0.021 0.000 0.982 97 R CB -0.409 29.931 30.300 0.066 0.000 0.868 97 R HN 0.686 nan 8.270 nan 0.000 0.453 98 L N 1.362 122.578 121.223 -0.013 0.000 2.043 98 L HA -0.063 4.268 4.340 -0.015 0.000 0.212 98 L C 1.847 178.479 176.870 -0.396 0.000 1.075 98 L CA 2.373 57.140 54.840 -0.122 0.000 0.752 98 L CB -0.760 41.150 42.059 -0.249 0.000 0.891 98 L HN 0.408 nan 8.230 nan 0.000 0.432 99 G N -2.663 105.804 108.800 -0.555 0.000 3.575 99 G HA2 0.334 4.285 3.960 -0.015 0.000 0.273 99 G HA3 0.334 4.285 3.960 -0.015 0.000 0.273 99 G C 1.272 175.989 174.900 -0.305 0.000 1.053 99 G CA 0.354 44.964 45.100 -0.817 0.000 0.803 99 G HN 0.551 nan 8.290 nan 0.000 0.528 100 A N 0.777 123.491 122.820 -0.176 0.000 2.015 100 A HA 0.345 4.656 4.320 -0.015 0.000 0.219 100 A C 2.612 180.160 177.584 -0.060 0.000 1.163 100 A CA 1.857 53.837 52.037 -0.094 0.000 0.646 100 A CB -0.260 18.708 19.000 -0.053 0.000 0.806 100 A HN 0.627 nan 8.150 nan 0.000 0.448 101 A N -0.379 122.416 122.820 -0.041 0.000 1.968 101 A HA 0.026 4.337 4.320 -0.015 0.000 0.217 101 A C 1.407 178.978 177.584 -0.021 0.000 1.169 101 A CA 0.830 52.862 52.037 -0.009 0.000 0.638 101 A CB -0.056 18.959 19.000 0.025 0.000 0.812 101 A HN 0.473 nan 8.150 nan 0.000 0.446 102 R N -0.596 119.886 120.500 -0.031 0.000 2.644 102 R HA 0.194 4.525 4.340 -0.015 0.000 0.271 102 R C -2.423 173.818 176.300 -0.099 0.000 1.687 102 R CA -1.305 54.741 56.100 -0.090 0.000 1.655 102 R CB 0.855 31.047 30.300 -0.181 0.000 1.285 102 R HN 0.224 nan 8.270 nan 0.000 0.643 103 P HA -0.119 nan 4.420 nan 0.000 0.228 103 P C 0.919 178.082 177.300 -0.228 0.000 1.151 103 P CA 1.115 64.125 63.100 -0.149 0.000 0.770 103 P CB 0.376 32.002 31.700 -0.123 0.000 0.786 104 G N -0.182 108.458 108.800 -0.267 0.000 3.042 104 G HA2 0.048 3.999 3.960 -0.015 0.000 0.212 104 G HA3 0.048 3.999 3.960 -0.015 0.000 0.212 104 G C 0.523 175.062 174.900 -0.602 0.000 1.166 104 G CA -0.182 44.692 45.100 -0.377 0.000 0.767 104 G HN 0.173 nan 8.290 nan 0.000 0.546 105 L N 1.527 122.368 121.223 -0.638 0.000 2.559 105 L HA 0.267 4.598 4.340 -0.015 0.000 0.282 105 L C -0.263 176.162 176.870 -0.741 0.000 1.232 105 L CA 0.740 55.010 54.840 -0.951 0.000 0.885 105 L CB 0.342 41.726 42.059 -1.125 0.000 1.131 105 L HN 0.078 nan 8.230 nan 0.000 0.498 106 R N 4.176 124.246 120.500 -0.718 0.000 2.912 106 R HA 0.462 4.793 4.340 -0.015 0.000 0.262 106 R C -1.025 175.113 176.300 -0.271 0.000 1.057 106 R CA -1.019 54.815 56.100 -0.442 0.000 0.981 106 R CB 1.479 31.356 30.300 -0.705 0.000 1.201 106 R HN 0.689 nan 8.270 nan 0.000 0.484 107 L N 3.674 124.755 121.223 -0.237 0.000 2.261 107 L HA 0.383 4.714 4.340 -0.015 0.000 0.289 107 L C -2.138 174.534 176.870 -0.330 0.000 1.059 107 L CA -1.707 52.917 54.840 -0.360 0.000 0.816 107 L CB 1.335 43.085 42.059 -0.515 0.000 1.191 107 L HN 0.183 nan 8.230 nan 0.000 0.431 108 P HA 0.148 nan 4.420 nan 0.000 0.270 108 P C -0.091 176.978 177.300 -0.385 0.000 1.242 108 P CA -0.015 62.795 63.100 -0.483 0.000 0.768 108 P CB 1.251 32.412 31.700 -0.900 0.000 0.820 109 G N 2.321 110.915 108.800 -0.343 0.000 3.182 109 G HA2 0.540 4.491 3.960 -0.015 0.000 0.167 109 G HA3 0.540 4.491 3.960 -0.015 0.000 0.167 109 G C -0.412 174.310 174.900 -0.297 0.000 1.537 109 G CA -0.093 44.824 45.100 -0.306 0.000 1.046 109 G HN 0.668 nan 8.290 nan 0.000 0.580 110 C N -3.615 115.528 119.300 -0.261 0.000 3.320 110 C HA 0.687 5.138 4.460 -0.015 0.000 0.335 110 C C 0.738 175.626 174.990 -0.170 0.000 1.430 110 C CA -0.147 58.735 59.018 -0.226 0.000 1.271 110 C CB 1.146 28.747 27.740 -0.232 0.000 1.609 110 C HN 0.797 nan 8.230 nan 0.000 0.457 111 V N 0.619 120.457 119.914 -0.125 0.000 3.578 111 V HA 0.334 4.445 4.120 -0.015 0.000 0.290 111 V C -0.200 175.879 176.094 -0.025 0.000 1.376 111 V CA 1.694 63.959 62.300 -0.060 0.000 1.083 111 V CB -0.612 31.200 31.823 -0.019 0.000 0.911 111 V HN 1.017 nan 8.190 nan 0.000 0.433 112 D N -1.694 118.677 120.400 -0.048 0.000 2.726 112 D HA 0.466 5.097 4.640 -0.015 0.000 0.203 112 D C 0.598 176.902 176.300 0.006 0.000 1.297 112 D CA 0.349 54.358 54.000 0.015 0.000 0.863 112 D CB 1.562 42.396 40.800 0.058 0.000 1.669 112 D HN 0.020 nan 8.370 nan 0.000 0.561 113 A N 3.158 126.026 122.820 0.079 0.000 1.933 113 A HA -0.078 4.233 4.320 -0.015 0.000 0.218 113 A C 1.862 179.623 177.584 0.296 0.000 1.175 113 A CA 1.227 53.337 52.037 0.122 0.000 0.628 113 A CB -0.705 18.443 19.000 0.247 0.000 0.814 113 A HN 0.619 nan 8.150 nan 0.000 0.444 114 F N 0.979 121.014 119.950 0.142 0.000 2.046 114 F HA -0.183 4.334 4.527 -0.016 0.000 0.297 114 F C 2.171 178.028 175.800 0.095 0.000 1.123 114 F CA 2.191 60.270 58.000 0.131 0.000 1.199 114 F CB -0.745 38.328 39.000 0.122 0.000 0.972 114 F HN 0.455 nan 8.300 nan 0.000 0.474 115 E N -0.334 119.746 120.200 -0.201 0.000 2.070 115 E HA -0.376 3.965 4.350 -0.015 0.000 0.197 115 E C 2.238 178.576 176.600 -0.437 0.000 1.004 115 E CA 1.697 57.743 56.400 -0.589 0.000 0.805 115 E CB -0.372 28.846 29.700 -0.803 0.000 0.744 115 E HN 0.500 nan 8.360 nan 0.000 0.451 116 Q N 0.044 119.709 119.800 -0.226 0.000 2.170 116 Q HA -0.067 4.264 4.340 -0.015 0.000 0.203 116 Q C 1.919 177.934 176.000 0.025 0.000 0.976 116 Q CA 1.902 57.621 55.803 -0.141 0.000 0.858 116 Q CB -0.725 27.885 28.738 -0.214 0.000 0.907 116 Q HN 0.377 nan 8.270 nan 0.000 0.433 117 G N -0.577 108.294 108.800 0.119 0.000 2.421 117 G HA2 -0.203 3.748 3.960 -0.015 0.000 0.216 117 G HA3 -0.203 3.748 3.960 -0.015 0.000 0.216 117 G C 1.443 176.301 174.900 -0.069 0.000 1.171 117 G CA 0.976 46.077 45.100 0.002 0.000 0.775 117 G HN 0.303 nan 8.290 nan 0.000 0.543 118 V N 0.842 120.651 119.914 -0.176 0.000 2.332 118 V HA -0.197 3.914 4.120 -0.015 0.000 0.248 118 V C 2.949 179.068 176.094 0.041 0.000 1.055 118 V CA 2.020 64.269 62.300 -0.084 0.000 1.038 118 V CB -0.453 31.322 31.823 -0.080 0.000 0.651 118 V HN 0.334 nan 8.190 nan 0.000 0.450 119 R N -0.060 120.459 120.500 0.032 0.000 2.115 119 R HA -0.063 4.268 4.340 -0.015 0.000 0.230 119 R C 2.411 178.814 176.300 0.172 0.000 1.111 119 R CA 1.320 57.477 56.100 0.094 0.000 0.976 119 R CB -0.519 29.806 30.300 0.042 0.000 0.870 119 R HN 0.546 nan 8.270 nan 0.000 0.445 120 A N 1.372 124.305 122.820 0.188 0.000 1.898 120 A HA -0.111 4.200 4.320 -0.015 0.000 0.216 120 A C 2.138 179.894 177.584 0.287 0.000 1.181 120 A CA 1.083 53.312 52.037 0.321 0.000 0.620 120 A CB -0.361 18.795 19.000 0.261 0.000 0.819 120 A HN 0.143 nan 8.150 nan 0.000 0.442 121 I N -0.352 120.321 120.570 0.171 0.000 2.233 121 I HA -0.192 3.969 4.170 -0.015 0.000 0.243 121 I C 2.086 178.279 176.117 0.127 0.000 1.093 121 I CA 0.963 62.350 61.300 0.145 0.000 1.380 121 I CB -0.257 37.797 38.000 0.090 0.000 1.067 121 I HN 0.247 nan 8.210 nan 0.000 0.413 122 L N 0.412 121.703 121.223 0.112 0.000 2.456 122 L HA -0.058 4.273 4.340 -0.015 0.000 0.224 122 L C 2.001 178.918 176.870 0.079 0.000 1.148 122 L CA 0.832 55.725 54.840 0.088 0.000 0.825 122 L CB -0.668 41.445 42.059 0.091 0.000 0.937 122 L HN 0.312 nan 8.230 nan 0.000 0.450 123 G N -0.907 107.964 108.800 0.118 0.000 3.337 123 G HA2 0.094 4.045 3.960 -0.015 0.000 0.246 123 G HA3 0.094 4.045 3.960 -0.015 0.000 0.246 123 G C 0.386 175.312 174.900 0.043 0.000 1.131 123 G CA -0.377 44.777 45.100 0.089 0.000 0.773 123 G HN 0.294 nan 8.290 nan 0.000 0.544 124 Q N -0.075 119.747 119.800 0.037 0.000 2.314 124 Q HA 0.344 4.675 4.340 -0.015 0.000 0.258 124 Q C 0.425 176.328 176.000 -0.162 0.000 0.954 124 Q CA -0.653 55.093 55.803 -0.096 0.000 0.890 124 Q CB 1.596 30.328 28.738 -0.010 0.000 1.210 124 Q HN 0.081 nan 8.270 nan 0.000 0.410 125 L N 1.784 122.836 121.223 -0.284 0.000 3.858 125 L HA -0.261 4.070 4.340 -0.015 0.000 0.425 125 L C -0.825 175.939 176.870 -0.177 0.000 1.177 125 L CA 1.016 55.711 54.840 -0.242 0.000 0.943 125 L CB -1.140 40.805 42.059 -0.189 0.000 1.861 125 L HN 0.522 nan 8.230 nan 0.000 0.985 126 V N -4.494 115.325 119.914 -0.159 0.000 3.167 126 V HA 0.938 5.049 4.120 -0.015 0.000 0.310 126 V C 0.350 176.373 176.094 -0.118 0.000 1.207 126 V CA -0.316 61.914 62.300 -0.116 0.000 1.059 126 V CB 1.810 33.588 31.823 -0.075 0.000 1.079 126 V HN 0.482 nan 8.190 nan 0.000 0.446 127 S N -0.033 115.608 115.700 -0.098 0.000 2.586 127 S HA 0.439 4.899 4.470 -0.015 0.000 0.274 127 S C 1.014 175.556 174.600 -0.096 0.000 1.281 127 S CA 0.057 58.196 58.200 -0.101 0.000 1.035 127 S CB 1.350 64.498 63.200 -0.087 0.000 0.962 127 S HN 1.131 nan 8.310 nan 0.000 0.512 128 V N 2.661 122.503 119.914 -0.121 0.000 2.250 128 V HA -0.314 3.797 4.120 -0.015 0.000 0.253 128 V C 2.999 179.039 176.094 -0.091 0.000 1.065 128 V CA 2.706 64.930 62.300 -0.127 0.000 1.039 128 V CB -1.802 29.912 31.823 -0.182 0.000 0.647 128 V HN 1.059 nan 8.190 nan 0.000 0.446 129 A N -1.048 121.721 122.820 -0.084 0.000 1.908 129 A HA -0.256 4.055 4.320 -0.015 0.000 0.218 129 A C 2.221 179.778 177.584 -0.044 0.000 1.181 129 A CA 2.431 54.431 52.037 -0.061 0.000 0.627 129 A CB -0.472 18.493 19.000 -0.058 0.000 0.818 129 A HN 0.542 nan 8.150 nan 0.000 0.445 130 M N -0.761 118.811 119.600 -0.046 0.000 2.099 130 M HA -0.090 4.381 4.480 -0.015 0.000 0.262 130 M C 2.577 178.865 176.300 -0.020 0.000 1.067 130 M CA 1.302 56.581 55.300 -0.033 0.000 1.124 130 M CB -0.430 32.145 32.600 -0.040 0.000 1.353 130 M HN 0.461 nan 8.290 nan 0.000 0.410 131 A N 0.644 123.451 122.820 -0.021 0.000 1.917 131 A HA -0.150 4.161 4.320 -0.015 0.000 0.219 131 A C 2.364 179.960 177.584 0.021 0.000 1.182 131 A CA 2.158 54.198 52.037 0.004 0.000 0.633 131 A CB -0.996 18.006 19.000 0.005 0.000 0.819 131 A HN 0.517 nan 8.150 nan 0.000 0.448 132 A N 0.292 123.115 122.820 0.005 0.000 1.877 132 A HA -0.174 4.137 4.320 -0.015 0.000 0.216 132 A C 2.153 179.751 177.584 0.023 0.000 1.186 132 A CA 2.100 54.148 52.037 0.018 0.000 0.620 132 A CB -0.480 18.517 19.000 -0.005 0.000 0.822 132 A HN 0.684 nan 8.150 nan 0.000 0.443 133 K N -0.648 119.755 120.400 0.006 0.000 2.057 133 K HA -0.110 4.201 4.320 -0.015 0.000 0.206 133 K C 1.907 178.514 176.600 0.011 0.000 1.050 133 K CA 1.521 57.810 56.287 0.003 0.000 0.935 133 K CB -0.405 32.090 32.500 -0.009 0.000 0.715 133 K HN 0.258 nan 8.250 nan 0.000 0.439 134 L N 2.213 123.444 121.223 0.014 0.000 1.989 134 L HA -0.156 4.175 4.340 -0.015 0.000 0.211 134 L C 2.055 178.947 176.870 0.037 0.000 1.071 134 L CA 2.265 57.117 54.840 0.021 0.000 0.749 134 L CB -1.064 41.008 42.059 0.022 0.000 0.890 134 L HN 0.299 nan 8.230 nan 0.000 0.431 135 T N 0.105 114.694 114.554 0.058 0.000 2.665 135 T HA -0.241 4.100 4.350 -0.015 0.000 0.268 135 T C 1.908 176.646 174.700 0.063 0.000 1.035 135 T CA 1.654 63.810 62.100 0.093 0.000 1.151 135 T CB -0.744 68.217 68.868 0.155 0.000 0.862 135 T HN 0.551 nan 8.240 nan 0.000 0.438 136 A N 1.790 124.642 122.820 0.054 0.000 1.948 136 A HA -0.203 4.108 4.320 -0.015 0.000 0.220 136 A C 2.375 179.959 177.584 -0.000 0.000 1.177 136 A CA 1.754 53.810 52.037 0.032 0.000 0.636 136 A CB -0.560 18.454 19.000 0.023 0.000 0.815 136 A HN 0.483 nan 8.150 nan 0.000 0.449 137 R N -0.783 119.716 120.500 -0.002 0.000 2.081 137 R HA -0.082 4.249 4.340 -0.015 0.000 0.235 137 R C 2.025 178.308 176.300 -0.028 0.000 1.131 137 R CA 1.476 57.564 56.100 -0.019 0.000 0.960 137 R CB -0.644 29.650 30.300 -0.011 0.000 0.856 137 R HN 0.404 nan 8.270 nan 0.000 0.436 138 V N 1.221 121.137 119.914 0.003 0.000 2.343 138 V HA -0.256 3.855 4.120 -0.015 0.000 0.247 138 V C 2.492 178.580 176.094 -0.011 0.000 1.051 138 V CA 1.974 64.301 62.300 0.045 0.000 1.036 138 V CB -0.822 31.026 31.823 0.042 0.000 0.654 138 V HN 0.413 nan 8.190 nan 0.000 0.451 139 A N -0.840 121.916 122.820 -0.107 0.000 1.858 139 A HA -0.325 3.986 4.320 -0.015 0.000 0.216 139 A C 2.263 179.804 177.584 -0.071 0.000 1.190 139 A CA 2.235 54.175 52.037 -0.163 0.000 0.617 139 A CB -0.616 18.318 19.000 -0.110 0.000 0.827 139 A HN 0.571 nan 8.150 nan 0.000 0.443 140 Q N -1.266 118.500 119.800 -0.057 0.000 2.084 140 Q HA -0.175 4.156 4.340 -0.015 0.000 0.202 140 Q C 1.975 177.910 176.000 -0.107 0.000 0.978 140 Q CA 1.619 57.387 55.803 -0.059 0.000 0.844 140 Q CB -0.200 28.506 28.738 -0.054 0.000 0.898 140 Q HN 0.546 nan 8.270 nan 0.000 0.426 141 L N -0.716 120.394 121.223 -0.188 0.000 2.217 141 L HA -0.117 4.213 4.340 -0.015 0.000 0.211 141 L C 0.542 177.095 176.870 -0.528 0.000 1.107 141 L CA 1.722 56.318 54.840 -0.408 0.000 0.783 141 L CB -0.013 41.681 42.059 -0.608 0.000 0.919 141 L HN 0.265 nan 8.230 nan 0.000 0.442 142 Y N -1.482 118.789 120.300 -0.048 0.000 2.675 142 Y HA 0.502 5.044 4.550 -0.015 0.000 0.248 142 Y C 1.214 177.092 175.900 -0.037 0.000 1.161 142 Y CA -0.344 57.733 58.100 -0.037 0.000 1.203 142 Y CB -0.348 38.089 38.460 -0.038 0.000 1.262 142 Y HN 0.019 nan 8.280 nan 0.000 0.544 143 G N 0.119 108.960 108.800 0.068 0.000 2.557 143 G HA2 0.394 4.345 3.960 -0.015 0.000 0.292 143 G HA3 0.394 4.345 3.960 -0.015 0.000 0.292 143 G C -0.423 174.518 174.900 0.069 0.000 1.237 143 G CA -0.457 44.677 45.100 0.057 0.000 0.978 143 G HN -0.016 nan 8.290 nan 0.000 0.498 144 E N 0.252 120.502 120.200 0.085 0.000 2.114 144 E HA 0.182 4.523 4.350 -0.015 0.000 0.266 144 E C -0.100 176.558 176.600 0.097 0.000 0.896 144 E CA -0.475 55.975 56.400 0.083 0.000 0.750 144 E CB 2.029 31.782 29.700 0.088 0.000 1.121 144 E HN 0.507 nan 8.360 nan 0.000 0.413 145 R N 3.796 124.346 120.500 0.084 0.000 2.490 145 R HA 0.255 4.585 4.340 -0.015 0.000 0.280 145 R C -0.256 176.111 176.300 0.112 0.000 1.077 145 R CA -0.418 55.743 56.100 0.102 0.000 1.065 145 R CB 0.530 30.875 30.300 0.076 0.000 1.003 145 R HN 0.412 nan 8.270 nan 0.000 0.470 146 L N 4.216 125.534 121.223 0.157 0.000 2.331 146 L HA 0.071 4.402 4.340 -0.015 0.000 0.278 146 L C 0.809 177.741 176.870 0.103 0.000 1.106 146 L CA -0.408 54.527 54.840 0.158 0.000 0.824 146 L CB 1.166 43.384 42.059 0.264 0.000 1.142 146 L HN 0.740 nan 8.230 nan 0.000 0.443 147 D N 1.026 121.454 120.400 0.048 0.000 2.183 147 D HA -0.147 4.484 4.640 -0.015 0.000 0.203 147 D C 1.347 177.606 176.300 -0.069 0.000 0.969 147 D CA 1.130 55.130 54.000 0.000 0.000 0.842 147 D CB 0.139 40.934 40.800 -0.008 0.000 0.957 147 D HN 0.642 nan 8.370 nan 0.000 0.484 148 D N -0.593 119.720 120.400 -0.146 0.000 2.347 148 D HA -0.112 4.519 4.640 -0.015 0.000 0.213 148 D C 0.028 175.844 176.300 -0.807 0.000 0.985 148 D CA 0.154 53.877 54.000 -0.463 0.000 0.879 148 D CB -0.142 40.325 40.800 -0.555 0.000 0.919 148 D HN 0.140 nan 8.370 nan 0.000 0.526 149 F N -0.218 119.793 119.950 0.102 0.000 2.872 149 F HA 0.325 4.843 4.527 -0.015 0.000 0.363 149 F C -1.974 173.926 175.800 0.167 0.000 1.357 149 F CA -2.332 55.764 58.000 0.160 0.000 1.174 149 F CB 1.879 41.013 39.000 0.224 0.000 1.860 149 F HN -0.282 nan 8.300 nan 0.000 0.615 150 P HA -0.262 nan 4.420 nan 0.000 0.219 150 P C 1.383 178.750 177.300 0.110 0.000 1.153 150 P CA 1.816 64.989 63.100 0.122 0.000 0.865 150 P CB 0.250 31.991 31.700 0.069 0.000 0.788 151 E N -2.185 118.074 120.200 0.099 0.000 2.502 151 E HA -0.096 4.245 4.350 -0.015 0.000 0.194 151 E C -0.161 176.360 176.600 -0.132 0.000 1.062 151 E CA 0.480 56.853 56.400 -0.044 0.000 0.867 151 E CB -0.522 29.101 29.700 -0.129 0.000 0.888 151 E HN 0.334 nan 8.360 nan 0.000 0.510 152 Y N 0.479 120.845 120.300 0.110 0.000 2.341 152 Y HA 0.478 5.019 4.550 -0.015 0.000 0.337 152 Y C -0.089 175.870 175.900 0.098 0.000 1.014 152 Y CA -0.918 57.241 58.100 0.099 0.000 1.111 152 Y CB 1.479 40.007 38.460 0.112 0.000 1.194 152 Y HN -0.105 nan 8.280 nan 0.000 0.462 153 I N 3.131 123.858 120.570 0.263 0.000 2.436 153 I HA 0.390 4.551 4.170 -0.015 0.000 0.289 153 I C -0.821 175.416 176.117 0.200 0.000 1.010 153 I CA -0.338 61.070 61.300 0.180 0.000 1.098 153 I CB 0.595 38.657 38.000 0.102 0.000 1.266 153 I HN 0.637 nan 8.210 nan 0.000 0.434 154 C N 6.418 125.825 119.300 0.178 0.000 2.644 154 C HA 0.167 4.618 4.460 -0.015 0.000 0.417 154 C C 0.398 175.514 174.990 0.210 0.000 1.304 154 C CA -0.431 58.706 59.018 0.200 0.000 2.035 154 C CB -0.432 27.411 27.740 0.173 0.000 2.673 154 C HN 0.562 nan 8.230 nan 0.000 0.602 155 F N 4.256 124.284 119.950 0.130 0.000 2.602 155 F HA 0.214 4.733 4.527 -0.014 0.000 0.367 155 F C -1.613 174.285 175.800 0.164 0.000 1.126 155 F CA -1.127 56.953 58.000 0.133 0.000 1.321 155 F CB 0.228 39.300 39.000 0.120 0.000 1.094 155 F HN 0.465 nan 8.300 nan 0.000 0.594 156 P HA 0.009 nan 4.420 nan 0.000 0.261 156 P C -0.642 176.836 177.300 0.297 0.000 1.183 156 P CA 0.081 63.193 63.100 0.020 0.000 0.761 156 P CB 0.205 31.833 31.700 -0.121 0.000 0.785 157 T N 1.711 116.393 114.554 0.212 0.000 2.828 157 T HA 0.199 4.540 4.350 -0.015 0.000 0.290 157 T C -1.834 172.901 174.700 0.058 0.000 1.019 157 T CA -1.559 60.642 62.100 0.169 0.000 1.031 157 T CB 0.347 69.256 68.868 0.069 0.000 1.001 157 T HN 0.132 nan 8.240 nan 0.000 0.531 158 P HA -0.126 nan 4.420 nan 0.000 0.217 158 P C 1.997 179.164 177.300 -0.221 0.000 1.150 158 P CA 0.953 63.709 63.100 -0.573 0.000 0.832 158 P CB 0.001 31.227 31.700 -0.790 0.000 0.787 159 Q N -0.219 119.495 119.800 -0.142 0.000 2.084 159 Q HA -0.190 4.141 4.340 -0.015 0.000 0.202 159 Q C 2.146 178.112 176.000 -0.056 0.000 0.978 159 Q CA 1.472 57.225 55.803 -0.083 0.000 0.844 159 Q CB -1.017 27.689 28.738 -0.053 0.000 0.898 159 Q HN 0.148 nan 8.270 nan 0.000 0.426 160 R N 1.157 121.637 120.500 -0.034 0.000 2.092 160 R HA 0.083 4.414 4.340 -0.015 0.000 0.231 160 R C 2.193 178.410 176.300 -0.138 0.000 1.119 160 R CA 0.920 57.003 56.100 -0.028 0.000 0.970 160 R CB -0.496 29.827 30.300 0.038 0.000 0.864 160 R HN 0.327 nan 8.270 nan 0.000 0.440 161 L N -0.271 120.875 121.223 -0.128 0.000 2.492 161 L HA 0.140 4.471 4.340 -0.015 0.000 0.223 161 L C 1.872 178.663 176.870 -0.132 0.000 1.132 161 L CA 0.683 55.397 54.840 -0.211 0.000 0.850 161 L CB -0.219 41.853 42.059 0.023 0.000 0.966 161 L HN 0.305 nan 8.230 nan 0.000 0.454 162 A N -0.221 122.547 122.820 -0.088 0.000 1.975 162 A HA 0.090 4.401 4.320 -0.015 0.000 0.215 162 A C 2.068 179.617 177.584 -0.058 0.000 1.170 162 A CA 1.081 53.081 52.037 -0.062 0.000 0.656 162 A CB -0.219 18.741 19.000 -0.067 0.000 0.821 162 A HN 0.305 nan 8.150 nan 0.000 0.449 163 A N -0.542 122.238 122.820 -0.065 0.000 2.370 163 A HA 0.647 4.958 4.320 -0.015 0.000 0.238 163 A C 0.969 178.534 177.584 -0.032 0.000 1.289 163 A CA 0.450 52.466 52.037 -0.035 0.000 0.885 163 A CB -0.898 18.094 19.000 -0.014 0.000 0.961 163 A HN 0.770 nan 8.150 nan 0.000 0.499 164 A N 0.190 122.948 122.820 -0.104 0.000 2.354 164 A HA 0.454 4.764 4.320 -0.015 0.000 0.269 164 A C -0.197 177.397 177.584 0.016 0.000 1.109 164 A CA -0.332 51.648 52.037 -0.095 0.000 0.800 164 A CB 0.030 18.753 19.000 -0.462 0.000 1.045 164 A HN 0.395 nan 8.150 nan 0.000 0.489 165 D N 2.491 122.951 120.400 0.100 0.000 2.363 165 D HA 0.267 4.898 4.640 -0.015 0.000 0.263 165 D C -1.695 174.650 176.300 0.076 0.000 1.258 165 D CA -1.185 52.862 54.000 0.079 0.000 0.907 165 D CB 0.766 41.618 40.800 0.087 0.000 1.107 165 D HN 0.178 nan 8.370 nan 0.000 0.495 166 P HA -0.165 nan 4.420 nan 0.000 0.227 166 P C 0.612 177.941 177.300 0.049 0.000 1.145 166 P CA 0.861 63.987 63.100 0.044 0.000 0.769 166 P CB 0.258 31.977 31.700 0.032 0.000 0.769 167 Q N -1.076 118.755 119.800 0.052 0.000 2.304 167 Q HA 0.199 4.530 4.340 -0.015 0.000 0.204 167 Q C 2.125 178.157 176.000 0.054 0.000 0.936 167 Q CA 0.990 56.819 55.803 0.044 0.000 0.878 167 Q CB -1.037 27.720 28.738 0.033 0.000 0.983 167 Q HN 0.037 nan 8.270 nan 0.000 0.516 168 A N 0.526 123.390 122.820 0.074 0.000 1.948 168 A HA -0.189 4.122 4.320 -0.015 0.000 0.220 168 A C 1.961 179.599 177.584 0.090 0.000 1.177 168 A CA 1.454 53.536 52.037 0.075 0.000 0.636 168 A CB -0.811 18.252 19.000 0.104 0.000 0.815 168 A HN 0.428 nan 8.150 nan 0.000 0.449 169 L N -0.997 120.303 121.223 0.129 0.000 2.109 169 L HA -0.158 4.173 4.340 -0.015 0.000 0.207 169 L C 2.603 179.516 176.870 0.070 0.000 1.086 169 L CA 1.741 56.656 54.840 0.125 0.000 0.760 169 L CB -0.374 41.758 42.059 0.121 0.000 0.910 169 L HN 0.468 nan 8.230 nan 0.000 0.437 170 K N 0.542 120.974 120.400 0.053 0.000 2.032 170 K HA -0.231 4.080 4.320 -0.015 0.000 0.209 170 K C 2.158 178.773 176.600 0.026 0.000 1.048 170 K CA 1.421 57.729 56.287 0.034 0.000 0.927 170 K CB -0.155 32.361 32.500 0.027 0.000 0.712 170 K HN 0.245 nan 8.250 nan 0.000 0.441 171 A N 1.960 124.796 122.820 0.025 0.000 1.881 171 A HA -0.242 4.069 4.320 -0.015 0.000 0.219 171 A C 2.105 179.694 177.584 0.008 0.000 1.215 171 A CA 2.175 54.220 52.037 0.013 0.000 0.648 171 A CB -1.149 17.856 19.000 0.009 0.000 0.832 171 A HN 0.418 nan 8.150 nan 0.000 0.455 172 L N -1.708 119.524 121.223 0.014 0.000 2.270 172 L HA -0.107 4.224 4.340 -0.015 0.000 0.217 172 L C 1.552 178.427 176.870 0.008 0.000 1.107 172 L CA 0.950 55.795 54.840 0.009 0.000 0.772 172 L CB -0.936 41.136 42.059 0.021 0.000 0.902 172 L HN 0.812 nan 8.230 nan 0.000 0.439 173 G N 0.318 109.124 108.800 0.011 0.000 2.330 173 G HA2 -0.069 3.882 3.960 -0.015 0.000 0.125 173 G HA3 -0.069 3.882 3.960 -0.015 0.000 0.125 173 G C -0.217 174.687 174.900 0.007 0.000 1.060 173 G CA -0.037 45.065 45.100 0.004 0.000 0.743 173 G HN 0.265 nan 8.290 nan 0.000 0.480 174 M N -1.948 117.660 119.600 0.014 0.000 2.484 174 M HA 0.783 5.254 4.480 -0.015 0.000 0.289 174 M C -3.076 173.232 176.300 0.013 0.000 1.206 174 M CA -2.226 53.083 55.300 0.014 0.000 0.892 174 M CB 1.639 34.255 32.600 0.027 0.000 1.712 174 M HN -0.113 nan 8.290 nan 0.000 0.462 175 P HA -0.010 nan 4.420 nan 0.000 0.272 175 P C 0.344 177.653 177.300 0.015 0.000 1.243 175 P CA -0.417 62.687 63.100 0.007 0.000 0.803 175 P CB 0.464 32.165 31.700 0.002 0.000 0.974 176 L N 0.856 122.087 121.223 0.013 0.000 2.131 176 L HA -0.029 4.302 4.340 -0.015 0.000 0.206 176 L C 1.825 178.707 176.870 0.020 0.000 1.087 176 L CA 1.852 56.702 54.840 0.017 0.000 0.767 176 L CB -0.901 41.166 42.059 0.012 0.000 0.917 176 L HN 0.200 nan 8.230 nan 0.000 0.441 177 K N -0.937 119.472 120.400 0.016 0.000 2.211 177 K HA -0.172 4.139 4.320 -0.015 0.000 0.203 177 K C 2.163 178.782 176.600 0.031 0.000 1.050 177 K CA 0.788 57.086 56.287 0.018 0.000 0.945 177 K CB 0.027 32.534 32.500 0.012 0.000 0.732 177 K HN 0.099 nan 8.250 nan 0.000 0.451 178 R N 1.192 121.710 120.500 0.031 0.000 2.075 178 R HA -0.062 4.269 4.340 -0.015 0.000 0.232 178 R C 1.914 178.245 176.300 0.052 0.000 1.126 178 R CA 1.673 57.798 56.100 0.041 0.000 0.963 178 R CB -0.420 29.900 30.300 0.033 0.000 0.858 178 R HN 0.155 nan 8.270 nan 0.000 0.435 179 A N 0.315 123.163 122.820 0.047 0.000 2.016 179 A HA -0.051 4.260 4.320 -0.015 0.000 0.217 179 A C 1.790 179.407 177.584 0.055 0.000 1.162 179 A CA 1.223 53.291 52.037 0.051 0.000 0.662 179 A CB -0.307 18.722 19.000 0.049 0.000 0.812 179 A HN 0.500 nan 8.150 nan 0.000 0.450 180 E N 0.096 120.328 120.200 0.052 0.000 2.107 180 E HA -0.055 4.286 4.350 -0.015 0.000 0.191 180 E C 2.243 178.901 176.600 0.096 0.000 0.982 180 E CA 0.783 57.218 56.400 0.058 0.000 0.809 180 E CB -0.269 29.453 29.700 0.035 0.000 0.756 180 E HN 0.596 nan 8.360 nan 0.000 0.459 181 A N 1.508 124.384 122.820 0.094 0.000 1.933 181 A HA -0.143 4.168 4.320 -0.015 0.000 0.218 181 A C 2.194 179.879 177.584 0.169 0.000 1.175 181 A CA 0.984 53.103 52.037 0.137 0.000 0.628 181 A CB -0.509 18.555 19.000 0.107 0.000 0.814 181 A HN 0.127 nan 8.150 nan 0.000 0.444 182 L N -0.756 120.540 121.223 0.120 0.000 2.072 182 L HA -0.089 4.242 4.340 -0.015 0.000 0.205 182 L C 2.401 179.352 176.870 0.135 0.000 1.079 182 L CA 1.045 55.954 54.840 0.115 0.000 0.752 182 L CB -0.413 41.688 42.059 0.071 0.000 0.906 182 L HN 0.375 nan 8.230 nan 0.000 0.436 183 I N -0.966 119.664 120.570 0.100 0.000 2.394 183 I HA -0.289 3.872 4.170 -0.015 0.000 0.251 183 I C 2.523 178.695 176.117 0.091 0.000 1.136 183 I CA 0.963 62.305 61.300 0.071 0.000 1.425 183 I CB -0.340 37.685 38.000 0.042 0.000 1.079 183 I HN 0.319 nan 8.210 nan 0.000 0.425 184 H N 1.310 120.410 119.070 0.050 0.000 2.276 184 H HA -0.184 4.363 4.556 -0.016 0.000 0.301 184 H C 2.016 177.396 175.328 0.087 0.000 1.073 184 H CA 1.736 57.799 56.048 0.024 0.000 1.311 184 H CB -0.277 29.483 29.762 -0.003 0.000 1.379 184 H HN 0.114 nan 8.280 nan 0.000 0.494 185 L N 0.620 121.926 121.223 0.138 0.000 2.051 185 L HA -0.198 4.133 4.340 -0.015 0.000 0.214 185 L C 2.443 179.435 176.870 0.202 0.000 1.076 185 L CA 2.161 57.133 54.840 0.220 0.000 0.758 185 L CB -1.223 41.001 42.059 0.274 0.000 0.890 185 L HN 0.462 nan 8.230 nan 0.000 0.433 186 A N -0.745 122.210 122.820 0.224 0.000 1.902 186 A HA -0.256 4.055 4.320 -0.015 0.000 0.217 186 A C 2.096 179.611 177.584 -0.114 0.000 1.181 186 A CA 2.118 54.207 52.037 0.087 0.000 0.623 186 A CB -0.946 18.123 19.000 0.116 0.000 0.818 186 A HN 0.655 nan 8.150 nan 0.000 0.443 187 N N 0.093 118.723 118.700 -0.117 0.000 2.188 187 N HA -0.018 4.713 4.740 -0.015 0.000 0.184 187 N C 1.882 177.300 175.510 -0.153 0.000 1.018 187 N CA 1.270 54.235 53.050 -0.142 0.000 0.858 187 N CB -0.290 38.111 38.487 -0.142 0.000 0.989 187 N HN 0.486 nan 8.380 nan 0.000 0.426 188 A N 1.035 123.739 122.820 -0.193 0.000 1.883 188 A HA -0.095 4.216 4.320 -0.015 0.000 0.217 188 A C 2.309 179.884 177.584 -0.016 0.000 1.186 188 A CA 1.873 53.856 52.037 -0.090 0.000 0.624 188 A CB -1.139 17.883 19.000 0.036 0.000 0.822 188 A HN 0.338 nan 8.150 nan 0.000 0.444 189 A N -0.478 122.319 122.820 -0.039 0.000 1.940 189 A HA -0.077 4.234 4.320 -0.015 0.000 0.219 189 A C 2.187 179.700 177.584 -0.118 0.000 1.176 189 A CA 1.576 53.559 52.037 -0.090 0.000 0.631 189 A CB -0.589 18.207 19.000 -0.339 0.000 0.814 189 A HN 0.491 nan 8.150 nan 0.000 0.446 190 L N -1.113 120.024 121.223 -0.144 0.000 2.093 190 L HA -0.165 4.166 4.340 -0.015 0.000 0.208 190 L C 2.300 179.134 176.870 -0.061 0.000 1.085 190 L CA 1.583 56.358 54.840 -0.109 0.000 0.755 190 L CB -0.379 41.616 42.059 -0.107 0.000 0.904 190 L HN 0.450 nan 8.230 nan 0.000 0.435 191 E N -0.646 119.524 120.200 -0.049 0.000 2.478 191 E HA 0.063 4.404 4.350 -0.015 0.000 0.194 191 E C 1.194 177.794 176.600 -0.001 0.000 1.045 191 E CA 0.491 56.876 56.400 -0.025 0.000 0.868 191 E CB 0.332 30.014 29.700 -0.031 0.000 0.885 191 E HN 0.495 nan 8.360 nan 0.000 0.505 192 G N 0.914 109.721 108.800 0.011 0.000 2.136 192 G HA2 -0.292 3.659 3.960 -0.015 0.000 0.242 192 G HA3 -0.292 3.659 3.960 -0.015 0.000 0.242 192 G C 0.962 175.905 174.900 0.072 0.000 0.989 192 G CA 0.656 45.780 45.100 0.039 0.000 0.682 192 G HN 0.299 nan 8.290 nan 0.000 0.522 193 T N -0.515 114.091 114.554 0.088 0.000 3.043 193 T HA 0.200 4.541 4.350 -0.015 0.000 0.263 193 T C 0.970 175.817 174.700 0.244 0.000 1.094 193 T CA 1.005 63.194 62.100 0.148 0.000 1.127 193 T CB 0.196 69.139 68.868 0.126 0.000 0.905 193 T HN 0.458 nan 8.240 nan 0.000 0.490 194 L N 3.598 124.958 121.223 0.229 0.000 2.261 194 L HA 0.405 4.736 4.340 -0.015 0.000 0.289 194 L C -2.709 174.334 176.870 0.287 0.000 1.059 194 L CA -2.616 52.371 54.840 0.246 0.000 0.816 194 L CB 0.479 42.664 42.059 0.209 0.000 1.191 194 L HN -0.199 nan 8.230 nan 0.000 0.431 195 P HA 0.080 nan 4.420 nan 0.000 0.263 195 P C 0.284 177.885 177.300 0.501 0.000 1.195 195 P CA 0.051 63.351 63.100 0.333 0.000 0.762 195 P CB 0.505 32.329 31.700 0.206 0.000 0.799 196 M N 0.576 120.349 119.600 0.289 0.000 2.541 196 M HA 0.079 4.550 4.480 -0.015 0.000 0.252 196 M C 0.890 177.330 176.300 0.233 0.000 1.125 196 M CA 0.898 56.368 55.300 0.285 0.000 1.091 196 M CB -0.620 32.086 32.600 0.176 0.000 1.420 196 M HN 0.272 nan 8.290 nan 0.000 0.486 197 T N 0.003 114.614 114.554 0.095 0.000 2.906 197 T HA 0.530 4.870 4.350 -0.015 0.000 0.295 197 T C -0.655 173.819 174.700 -0.377 0.000 1.075 197 T CA -0.685 61.396 62.100 -0.031 0.000 1.005 197 T CB 1.797 70.639 68.868 -0.044 0.000 1.136 197 T HN 0.146 nan 8.240 nan 0.000 0.498 198 I N 5.565 125.909 120.570 -0.376 0.000 2.742 198 I HA 0.214 4.375 4.170 -0.015 0.000 0.287 198 I C -1.652 174.127 176.117 -0.563 0.000 1.186 198 I CA -1.360 59.563 61.300 -0.627 0.000 1.417 198 I CB 0.824 38.692 38.000 -0.219 0.000 1.377 198 I HN 0.497 nan 8.210 nan 0.000 0.556 199 P HA 0.161 nan 4.420 nan 0.000 0.276 199 P C 0.429 177.556 177.300 -0.288 0.000 1.244 199 P CA -0.402 62.416 63.100 -0.470 0.000 0.801 199 P CB 1.044 32.421 31.700 -0.538 0.000 1.006 200 G N 0.485 109.175 108.800 -0.183 0.000 2.422 200 G HA2 -0.138 3.813 3.960 -0.015 0.000 0.218 200 G HA3 -0.138 3.813 3.960 -0.015 0.000 0.218 200 G C 0.383 175.223 174.900 -0.100 0.000 1.140 200 G CA 0.522 45.550 45.100 -0.119 0.000 0.775 200 G HN 0.546 nan 8.290 nan 0.000 0.545 201 D N 0.277 120.615 120.400 -0.103 0.000 2.479 201 D HA 0.352 4.983 4.640 -0.015 0.000 0.247 201 D C 1.519 177.782 176.300 -0.062 0.000 1.119 201 D CA -0.468 53.494 54.000 -0.063 0.000 0.922 201 D CB 1.333 42.108 40.800 -0.040 0.000 1.014 201 D HN -0.055 nan 8.370 nan 0.000 0.510 202 V N 3.196 123.083 119.914 -0.044 0.000 2.295 202 V HA -0.224 3.887 4.120 -0.015 0.000 0.246 202 V C 2.132 178.290 176.094 0.105 0.000 1.049 202 V CA 1.474 63.791 62.300 0.028 0.000 1.024 202 V CB -0.335 31.534 31.823 0.077 0.000 0.648 202 V HN 0.395 nan 8.190 nan 0.000 0.447 203 E N -0.025 120.215 120.200 0.066 0.000 2.070 203 E HA -0.271 4.070 4.350 -0.015 0.000 0.197 203 E C 2.176 178.823 176.600 0.078 0.000 1.004 203 E CA 1.711 58.154 56.400 0.072 0.000 0.805 203 E CB -0.396 29.329 29.700 0.042 0.000 0.744 203 E HN 0.607 nan 8.360 nan 0.000 0.451 204 Q N 0.180 120.013 119.800 0.055 0.000 2.020 204 Q HA -0.048 4.283 4.340 -0.015 0.000 0.202 204 Q C 2.038 178.091 176.000 0.088 0.000 0.982 204 Q CA 2.125 57.961 55.803 0.056 0.000 0.838 204 Q CB -0.721 28.035 28.738 0.029 0.000 0.899 204 Q HN 0.242 nan 8.270 nan 0.000 0.423 205 A N 0.147 123.021 122.820 0.090 0.000 1.978 205 A HA -0.209 4.102 4.320 -0.015 0.000 0.220 205 A C 2.167 179.914 177.584 0.273 0.000 1.170 205 A CA 1.891 54.024 52.037 0.161 0.000 0.636 205 A CB -0.634 18.403 19.000 0.062 0.000 0.810 205 A HN 0.540 nan 8.150 nan 0.000 0.448 206 M N -1.083 118.676 119.600 0.266 0.000 2.175 206 M HA -0.141 4.330 4.480 -0.015 0.000 0.264 206 M C 2.174 178.544 176.300 0.117 0.000 1.063 206 M CA 1.473 56.891 55.300 0.197 0.000 1.119 206 M CB -0.315 32.385 32.600 0.165 0.000 1.377 206 M HN 0.364 nan 8.290 nan 0.000 0.415 207 K N -0.233 120.234 120.400 0.112 0.000 2.009 207 K HA -0.138 4.173 4.320 -0.015 0.000 0.210 207 K C 1.938 178.607 176.600 0.115 0.000 1.049 207 K CA 2.003 58.347 56.287 0.096 0.000 0.929 207 K CB -0.420 32.129 32.500 0.083 0.000 0.714 207 K HN 0.302 nan 8.250 nan 0.000 0.440 208 T N 2.366 117.001 114.554 0.134 0.000 2.665 208 T HA -0.171 4.170 4.350 -0.015 0.000 0.268 208 T C 1.875 176.714 174.700 0.232 0.000 1.035 208 T CA 1.230 63.441 62.100 0.185 0.000 1.151 208 T CB -0.281 68.703 68.868 0.194 0.000 0.862 208 T HN 0.143 nan 8.240 nan 0.000 0.438 209 L N 0.780 122.042 121.223 0.066 0.000 2.079 209 L HA -0.187 4.144 4.340 -0.015 0.000 0.210 209 L C 2.818 179.677 176.870 -0.018 0.000 1.081 209 L CA 1.438 56.121 54.840 -0.261 0.000 0.752 209 L CB -0.596 41.249 42.059 -0.357 0.000 0.896 209 L HN 0.398 nan 8.230 nan 0.000 0.433 210 Q N -0.878 118.966 119.800 0.075 0.000 2.437 210 Q HA -0.155 4.176 4.340 -0.015 0.000 0.210 210 Q C 1.860 177.960 176.000 0.167 0.000 0.972 210 Q CA 1.675 57.543 55.803 0.108 0.000 0.903 210 Q CB -0.141 28.650 28.738 0.088 0.000 0.967 210 Q HN 0.615 nan 8.270 nan 0.000 0.486 211 T N -2.382 112.317 114.554 0.242 0.000 3.148 211 T HA 0.060 4.401 4.350 -0.015 0.000 0.253 211 T C 0.196 175.017 174.700 0.201 0.000 1.134 211 T CA -0.235 61.978 62.100 0.188 0.000 1.051 211 T CB -0.107 68.856 68.868 0.158 0.000 0.959 211 T HN -0.111 nan 8.240 nan 0.000 0.525 212 F N 3.606 123.560 119.950 0.007 0.000 2.399 212 F HA 0.419 4.937 4.527 -0.014 0.000 0.342 212 F C -1.955 173.792 175.800 -0.087 0.000 1.106 212 F CA -2.899 55.088 58.000 -0.022 0.000 1.196 212 F CB 0.724 39.776 39.000 0.087 0.000 1.163 212 F HN -0.018 nan 8.300 nan 0.000 0.547 213 P HA 0.193 nan 4.420 nan 0.000 0.276 213 P C 0.501 177.836 177.300 0.059 0.000 1.235 213 P CA 0.397 63.460 63.100 -0.060 0.000 0.772 213 P CB 1.132 32.721 31.700 -0.185 0.000 0.871 214 G N 3.152 111.989 108.800 0.062 0.000 2.199 214 G HA2 -0.225 3.726 3.960 -0.015 0.000 0.254 214 G HA3 -0.225 3.726 3.960 -0.015 0.000 0.254 214 G C 0.057 175.020 174.900 0.104 0.000 0.982 214 G CA -0.266 44.882 45.100 0.080 0.000 0.632 214 G HN 0.531 nan 8.290 nan 0.000 0.529 215 I N 1.985 122.627 120.570 0.121 0.000 2.359 215 I HA 0.562 4.723 4.170 -0.015 0.000 0.284 215 I C 1.051 177.229 176.117 0.102 0.000 1.018 215 I CA -0.155 61.206 61.300 0.101 0.000 1.173 215 I CB 1.206 39.241 38.000 0.058 0.000 1.326 215 I HN 0.173 nan 8.210 nan 0.000 0.462 216 G N 4.394 113.269 108.800 0.124 0.000 2.753 216 G HA2 0.301 4.251 3.960 -0.015 0.000 0.285 216 G HA3 0.301 4.251 3.960 -0.015 0.000 0.285 216 G C 0.632 175.615 174.900 0.139 0.000 1.344 216 G CA -0.541 44.636 45.100 0.128 0.000 1.050 216 G HN 0.634 nan 8.290 nan 0.000 0.532 217 R N -1.567 119.021 120.500 0.145 0.000 2.120 217 R HA -0.101 4.229 4.340 -0.015 0.000 0.234 217 R C 2.020 178.426 176.300 0.176 0.000 1.123 217 R CA 1.640 57.822 56.100 0.137 0.000 0.975 217 R CB -0.252 30.125 30.300 0.129 0.000 0.866 217 R HN 0.647 nan 8.270 nan 0.000 0.446 218 W N 0.648 121.983 121.300 0.059 0.000 2.408 218 W HA -0.092 4.561 4.660 -0.012 0.000 0.311 218 W C 1.922 178.500 176.519 0.097 0.000 1.190 218 W CA 1.954 59.344 57.345 0.074 0.000 1.321 218 W CB -0.511 28.987 29.460 0.062 0.000 1.143 218 W HN -0.073 nan 8.180 nan 0.000 0.501 219 T N 0.767 115.511 114.554 0.317 0.000 2.746 219 T HA -0.217 4.124 4.350 -0.015 0.000 0.267 219 T C 1.914 176.588 174.700 -0.043 0.000 1.039 219 T CA 2.006 64.175 62.100 0.114 0.000 1.142 219 T CB -0.958 68.039 68.868 0.215 0.000 0.866 219 T HN 0.264 nan 8.240 nan 0.000 0.444 220 A N 1.954 124.755 122.820 -0.031 0.000 1.908 220 A HA -0.183 4.128 4.320 -0.015 0.000 0.218 220 A C 2.171 179.704 177.584 -0.084 0.000 1.181 220 A CA 1.899 53.892 52.037 -0.074 0.000 0.627 220 A CB -0.851 18.131 19.000 -0.030 0.000 0.818 220 A HN 0.623 nan 8.150 nan 0.000 0.445 221 N N -1.907 116.732 118.700 -0.101 0.000 2.039 221 N HA -0.196 4.535 4.740 -0.015 0.000 0.193 221 N C 1.817 177.199 175.510 -0.213 0.000 1.044 221 N CA 1.563 54.533 53.050 -0.134 0.000 0.847 221 N CB -0.357 38.050 38.487 -0.134 0.000 1.030 221 N HN 0.537 nan 8.380 nan 0.000 0.422 222 Y N 1.031 121.030 120.300 -0.503 0.000 2.241 222 Y HA -0.243 4.298 4.550 -0.014 0.000 0.286 222 Y C 2.024 177.718 175.900 -0.344 0.000 1.166 222 Y CA 1.240 59.035 58.100 -0.510 0.000 1.203 222 Y CB -0.493 37.455 38.460 -0.854 0.000 0.977 222 Y HN 0.090 nan 8.280 nan 0.000 0.529 223 F N 0.001 119.669 119.950 -0.470 0.000 2.206 223 F HA -0.033 4.485 4.527 -0.015 0.000 0.298 223 F C 2.279 177.634 175.800 -0.742 0.000 1.090 223 F CA 1.339 58.980 58.000 -0.600 0.000 1.323 223 F CB -0.772 37.887 39.000 -0.568 0.000 1.028 223 F HN 0.020 nan 8.300 nan 0.000 0.492 224 A N 0.403 122.831 122.820 -0.653 0.000 1.898 224 A HA -0.132 4.179 4.320 -0.015 0.000 0.216 224 A C 2.099 179.461 177.584 -0.370 0.000 1.181 224 A CA 1.626 53.334 52.037 -0.549 0.000 0.620 224 A CB -1.262 17.698 19.000 -0.066 0.000 0.819 224 A HN 0.474 nan 8.150 nan 0.000 0.442 225 L N -0.372 120.632 121.223 -0.365 0.000 1.989 225 L HA -0.149 4.182 4.340 -0.015 0.000 0.211 225 L C 2.441 179.059 176.870 -0.420 0.000 1.071 225 L CA 2.062 56.699 54.840 -0.339 0.000 0.749 225 L CB -0.430 41.434 42.059 -0.324 0.000 0.890 225 L HN 0.302 nan 8.230 nan 0.000 0.431 226 R N -1.176 118.967 120.500 -0.595 0.000 2.105 226 R HA 0.158 4.489 4.340 -0.015 0.000 0.214 226 R C 2.125 178.088 176.300 -0.563 0.000 1.091 226 R CA 0.904 56.665 56.100 -0.566 0.000 1.007 226 R CB -0.885 29.008 30.300 -0.679 0.000 0.912 226 R HN 0.514 nan 8.270 nan 0.000 0.450 227 G N -0.012 108.280 108.800 -0.847 0.000 2.421 227 G HA2 -0.180 3.771 3.960 -0.015 0.000 0.217 227 G HA3 -0.180 3.771 3.960 -0.015 0.000 0.217 227 G C 0.698 175.230 174.900 -0.613 0.000 1.143 227 G CA 0.217 44.748 45.100 -0.950 0.000 0.784 227 G HN 0.277 nan 8.290 nan 0.000 0.541 228 W N -0.525 120.433 121.300 -0.571 0.000 3.103 228 W HA 0.344 4.999 4.660 -0.009 0.000 0.325 228 W C 0.793 177.163 176.519 -0.249 0.000 1.170 228 W CA -0.464 56.678 57.345 -0.338 0.000 1.712 228 W CB -0.128 29.169 29.460 -0.271 0.000 1.068 228 W HN 0.261 nan 8.180 nan 0.000 0.592 229 Q N -0.699 119.038 119.800 -0.105 0.000 2.475 229 Q HA -0.166 4.164 4.340 -0.015 0.000 0.280 229 Q C 0.304 176.270 176.000 -0.057 0.000 1.234 229 Q CA 0.977 56.706 55.803 -0.123 0.000 0.873 229 Q CB -2.142 26.539 28.738 -0.095 0.000 1.256 229 Q HN 0.145 nan 8.270 nan 0.000 0.475 230 A N 0.498 123.308 122.820 -0.016 0.000 2.488 230 A HA 0.260 4.571 4.320 -0.015 0.000 0.249 230 A C 0.970 178.537 177.584 -0.027 0.000 1.083 230 A CA 0.002 52.054 52.037 0.025 0.000 0.768 230 A CB 0.450 19.503 19.000 0.088 0.000 1.017 230 A HN 0.167 nan 8.150 nan 0.000 0.496 231 K N 1.101 121.525 120.400 0.040 0.000 2.393 231 K HA 0.048 4.359 4.320 -0.015 0.000 0.193 231 K C -0.215 176.464 176.600 0.132 0.000 1.026 231 K CA 0.606 56.952 56.287 0.098 0.000 1.064 231 K CB 0.279 33.030 32.500 0.418 0.000 0.833 231 K HN 0.753 nan 8.250 nan 0.000 0.521 232 D N 1.085 121.519 120.400 0.057 0.000 2.957 232 D HA 0.048 4.679 4.640 -0.015 0.000 0.352 232 D C -0.972 175.368 176.300 0.067 0.000 1.352 232 D CA -0.374 53.660 54.000 0.057 0.000 0.831 232 D CB 0.350 41.127 40.800 -0.038 0.000 1.147 232 D HN -0.111 nan 8.370 nan 0.000 0.467 233 V N -1.732 118.216 119.914 0.056 0.000 2.715 233 V HA 0.757 4.868 4.120 -0.015 0.000 0.310 233 V C -0.914 175.239 176.094 0.099 0.000 1.054 233 V CA -0.822 61.516 62.300 0.064 0.000 0.928 233 V CB 1.697 33.522 31.823 0.003 0.000 1.007 233 V HN 0.009 nan 8.190 nan 0.000 0.437 234 F N 3.207 123.138 119.950 -0.033 0.000 2.598 234 F HA 0.830 5.346 4.527 -0.017 0.000 0.327 234 F C -0.575 175.188 175.800 -0.062 0.000 1.057 234 F CA -1.077 56.896 58.000 -0.044 0.000 0.957 234 F CB 2.313 41.329 39.000 0.027 0.000 1.278 234 F HN 0.468 nan 8.300 nan 0.000 0.484 235 L N 5.517 126.567 121.223 -0.287 0.000 2.581 235 L HA 0.360 4.691 4.340 -0.015 0.000 0.241 235 L C -1.815 175.138 176.870 0.138 0.000 1.265 235 L CA -1.275 53.518 54.840 -0.079 0.000 0.954 235 L CB 0.732 42.670 42.059 -0.202 0.000 1.269 235 L HN 0.333 nan 8.230 nan 0.000 0.475 236 P HA -0.137 nan 4.420 nan 0.000 0.222 236 P C 0.256 177.686 177.300 0.218 0.000 1.147 236 P CA 1.167 64.413 63.100 0.243 0.000 0.790 236 P CB 0.453 32.248 31.700 0.158 0.000 0.780 237 D N -0.081 120.477 120.400 0.263 0.000 2.340 237 D HA -0.011 4.620 4.640 -0.015 0.000 0.220 237 D C 0.274 176.777 176.300 0.340 0.000 1.039 237 D CA 0.379 54.546 54.000 0.278 0.000 0.866 237 D CB -0.226 40.753 40.800 0.299 0.000 0.913 237 D HN 0.304 nan 8.370 nan 0.000 0.523 238 D N -0.230 120.425 120.400 0.425 0.000 2.351 238 D HA -0.081 4.550 4.640 -0.015 0.000 0.251 238 D C 1.230 177.725 176.300 0.326 0.000 1.137 238 D CA -0.432 53.852 54.000 0.474 0.000 0.879 238 D CB 0.871 42.052 40.800 0.634 0.000 1.181 238 D HN -0.154 nan 8.370 nan 0.000 0.448 239 Y N 4.219 124.571 120.300 0.086 0.000 2.014 239 Y HA -0.248 4.293 4.550 -0.015 0.000 0.272 239 Y C 1.626 177.601 175.900 0.125 0.000 1.164 239 Y CA 1.720 59.850 58.100 0.050 0.000 1.114 239 Y CB -0.713 37.719 38.460 -0.047 0.000 0.961 239 Y HN 0.566 nan 8.280 nan 0.000 0.489 240 L N 0.152 121.379 121.223 0.007 0.000 2.079 240 L HA -0.226 4.105 4.340 -0.015 0.000 0.210 240 L C 2.240 179.193 176.870 0.139 0.000 1.081 240 L CA 1.588 56.396 54.840 -0.053 0.000 0.752 240 L CB -0.997 41.080 42.059 0.030 0.000 0.896 240 L HN 0.353 nan 8.230 nan 0.000 0.433 241 I N -0.572 120.185 120.570 0.311 0.000 2.361 241 I HA -0.263 3.898 4.170 -0.015 0.000 0.251 241 I C 2.360 178.711 176.117 0.390 0.000 1.133 241 I CA 1.178 62.697 61.300 0.366 0.000 1.413 241 I CB -1.017 37.172 38.000 0.314 0.000 1.073 241 I HN 0.375 nan 8.210 nan 0.000 0.424 242 K N 0.397 120.935 120.400 0.231 0.000 2.057 242 K HA -0.160 4.151 4.320 -0.015 0.000 0.206 242 K C 2.020 178.713 176.600 0.156 0.000 1.050 242 K CA 1.072 57.477 56.287 0.197 0.000 0.935 242 K CB -0.123 32.458 32.500 0.135 0.000 0.715 242 K HN 0.437 nan 8.250 nan 0.000 0.439 243 Q N 0.248 120.053 119.800 0.008 0.000 2.167 243 Q HA -0.072 4.259 4.340 -0.015 0.000 0.202 243 Q C 1.936 177.981 176.000 0.076 0.000 0.970 243 Q CA 0.829 56.618 55.803 -0.024 0.000 0.855 243 Q CB 0.036 28.666 28.738 -0.180 0.000 0.911 243 Q HN 0.180 nan 8.270 nan 0.000 0.438 244 R N -0.176 120.420 120.500 0.160 0.000 2.235 244 R HA 0.004 4.335 4.340 -0.015 0.000 0.213 244 R C 0.104 176.447 176.300 0.072 0.000 1.059 244 R CA 0.640 56.845 56.100 0.175 0.000 0.997 244 R CB 0.160 30.582 30.300 0.204 0.000 0.884 244 R HN 0.166 nan 8.270 nan 0.000 0.462 245 F N 1.250 121.317 119.950 0.195 0.000 2.449 245 F HA 0.344 4.862 4.527 -0.016 0.000 0.329 245 F C -2.117 173.719 175.800 0.060 0.000 1.245 245 F CA -2.772 55.305 58.000 0.129 0.000 1.193 245 F CB 1.118 40.195 39.000 0.128 0.000 1.425 245 F HN -0.280 nan 8.300 nan 0.000 0.544 246 P HA 0.047 nan 4.420 nan 0.000 0.257 246 P C 0.984 178.341 177.300 0.095 0.000 1.162 246 P CA 1.629 64.782 63.100 0.088 0.000 0.762 246 P CB 0.593 32.311 31.700 0.031 0.000 0.753 247 G N 3.496 112.348 108.800 0.086 0.000 5.155 247 G HA2 -0.365 3.586 3.960 -0.015 0.000 0.239 247 G HA3 -0.365 3.586 3.960 -0.015 0.000 0.239 247 G C 0.321 175.270 174.900 0.082 0.000 1.409 247 G CA 0.216 45.360 45.100 0.073 0.000 0.927 247 G HN 0.544 nan 8.290 nan 0.000 0.710 248 M N 2.646 122.303 119.600 0.094 0.000 2.125 248 M HA 0.130 4.601 4.480 -0.015 0.000 0.377 248 M C 1.259 177.593 176.300 0.056 0.000 1.055 248 M CA 1.424 56.770 55.300 0.076 0.000 0.793 248 M CB -0.153 32.505 32.600 0.097 0.000 1.729 248 M HN 0.817 nan 8.290 nan 0.000 0.496 249 T N 0.295 114.868 114.554 0.031 0.000 2.928 249 T HA 0.363 4.704 4.350 -0.015 0.000 0.284 249 T C -2.006 172.697 174.700 0.006 0.000 1.008 249 T CA -1.996 60.121 62.100 0.028 0.000 1.057 249 T CB 1.317 70.201 68.868 0.027 0.000 1.018 249 T HN 0.392 nan 8.240 nan 0.000 0.493 250 P HA -0.288 nan 4.420 nan 0.000 0.222 250 P C 1.563 178.859 177.300 -0.007 0.000 1.157 250 P CA 2.186 65.300 63.100 0.024 0.000 0.905 250 P CB -0.210 31.521 31.700 0.053 0.000 0.792 251 A N -1.295 121.522 122.820 -0.004 0.000 1.968 251 A HA -0.203 4.108 4.320 -0.015 0.000 0.217 251 A C 2.214 179.774 177.584 -0.040 0.000 1.169 251 A CA 1.321 53.349 52.037 -0.016 0.000 0.638 251 A CB -0.941 18.057 19.000 -0.003 0.000 0.812 251 A HN 0.231 nan 8.150 nan 0.000 0.446 252 Q N -0.484 119.292 119.800 -0.040 0.000 2.083 252 Q HA -0.041 4.290 4.340 -0.015 0.000 0.198 252 Q C 1.991 177.929 176.000 -0.104 0.000 0.969 252 Q CA 1.288 57.067 55.803 -0.041 0.000 0.838 252 Q CB -0.269 28.465 28.738 -0.007 0.000 0.900 252 Q HN 0.720 nan 8.270 nan 0.000 0.436 253 I N 0.511 120.948 120.570 -0.222 0.000 2.127 253 I HA -0.339 3.822 4.170 -0.015 0.000 0.241 253 I C 2.642 178.514 176.117 -0.408 0.000 1.075 253 I CA 1.278 62.248 61.300 -0.551 0.000 1.334 253 I CB -0.311 37.304 38.000 -0.642 0.000 1.040 253 I HN 0.159 nan 8.210 nan 0.000 0.405 254 R N 0.843 121.196 120.500 -0.244 0.000 2.113 254 R HA -0.276 4.055 4.340 -0.015 0.000 0.244 254 R C 2.461 178.649 176.300 -0.186 0.000 1.142 254 R CA 2.115 58.103 56.100 -0.188 0.000 0.953 254 R CB -0.244 30.012 30.300 -0.074 0.000 0.860 254 R HN 0.117 nan 8.270 nan 0.000 0.438 255 R N -0.936 119.486 120.500 -0.130 0.000 2.120 255 R HA -0.173 4.158 4.340 -0.015 0.000 0.234 255 R C 1.972 178.178 176.300 -0.157 0.000 1.123 255 R CA 1.563 57.592 56.100 -0.118 0.000 0.975 255 R CB -0.498 29.759 30.300 -0.072 0.000 0.866 255 R HN 0.390 nan 8.270 nan 0.000 0.446 256 Y N -0.200 119.937 120.300 -0.270 0.000 2.243 256 Y HA 0.080 4.622 4.550 -0.014 0.000 0.293 256 Y C 1.993 177.573 175.900 -0.534 0.000 1.124 256 Y CA 1.219 59.144 58.100 -0.291 0.000 1.159 256 Y CB -0.493 37.894 38.460 -0.122 0.000 1.008 256 Y HN 0.129 nan 8.280 nan 0.000 0.527 257 A N 0.381 122.987 122.820 -0.357 0.000 2.024 257 A HA -0.231 4.079 4.320 -0.015 0.000 0.220 257 A C 1.988 179.313 177.584 -0.432 0.000 1.164 257 A CA 1.825 53.528 52.037 -0.557 0.000 0.643 257 A CB -0.760 17.674 19.000 -0.944 0.000 0.806 257 A HN 0.649 nan 8.150 nan 0.000 0.451 258 E N -0.282 119.712 120.200 -0.344 0.000 2.233 258 E HA -0.276 4.065 4.350 -0.015 0.000 0.199 258 E C 2.024 178.451 176.600 -0.288 0.000 1.004 258 E CA 1.361 57.617 56.400 -0.241 0.000 0.819 258 E CB -0.279 29.300 29.700 -0.202 0.000 0.738 258 E HN 0.845 nan 8.360 nan 0.000 0.478 259 R N 0.225 120.403 120.500 -0.536 0.000 2.293 259 R HA -0.115 4.216 4.340 -0.015 0.000 0.219 259 R C 0.864 176.949 176.300 -0.359 0.000 1.091 259 R CA 0.878 56.652 56.100 -0.544 0.000 1.004 259 R CB -0.101 29.709 30.300 -0.817 0.000 0.865 259 R HN 0.233 nan 8.270 nan 0.000 0.469 260 W N 1.988 123.284 121.300 -0.008 0.000 3.132 260 W HA 0.332 4.981 4.660 -0.019 0.000 0.364 260 W C -0.224 176.326 176.519 0.051 0.000 1.129 260 W CA -1.140 56.244 57.345 0.065 0.000 1.815 260 W CB 0.045 29.584 29.460 0.130 0.000 1.099 260 W HN -0.065 nan 8.180 nan 0.000 0.605 261 K N 2.450 122.918 120.400 0.112 0.000 2.469 261 K HA -0.034 4.277 4.320 -0.015 0.000 0.274 261 K C -1.390 175.130 176.600 -0.133 0.000 0.983 261 K CA -0.294 55.977 56.287 -0.026 0.000 0.974 261 K CB 0.663 33.115 32.500 -0.079 0.000 0.913 261 K HN -0.192 nan 8.250 nan 0.000 0.493 262 P HA 0.102 nan 4.420 nan 0.000 0.257 262 P C -1.054 175.856 177.300 -0.650 0.000 1.737 262 P CA -0.142 62.609 63.100 -0.582 0.000 1.130 262 P CB -0.195 31.060 31.700 -0.742 0.000 1.572 263 W N -0.129 121.270 121.300 0.166 0.000 2.145 263 W HA 0.438 5.095 4.660 -0.005 0.000 0.370 263 W C 1.520 178.181 176.519 0.236 0.000 0.850 263 W CA -0.662 56.816 57.345 0.223 0.000 2.615 263 W CB 0.311 29.896 29.460 0.208 0.000 1.376 263 W HN -0.128 nan 8.180 nan 0.000 0.654 264 R N -0.041 120.676 120.500 0.362 0.000 2.152 264 R HA -0.120 4.211 4.340 -0.015 0.000 0.232 264 R C 1.998 178.464 176.300 0.277 0.000 1.117 264 R CA 1.574 57.922 56.100 0.413 0.000 0.981 264 R CB -0.104 30.434 30.300 0.398 0.000 0.870 264 R HN 0.088 nan 8.270 nan 0.000 0.451 265 S N -0.263 115.503 115.700 0.110 0.000 2.383 265 S HA -0.126 4.335 4.470 -0.015 0.000 0.227 265 S C 1.411 175.865 174.600 -0.242 0.000 1.026 265 S CA 1.133 59.243 58.200 -0.149 0.000 0.981 265 S CB -0.186 62.856 63.200 -0.262 0.000 0.818 265 S HN 0.329 nan 8.310 nan 0.000 0.472 266 Y N 1.627 121.926 120.300 -0.000 0.000 2.220 266 Y HA 0.042 4.581 4.550 -0.019 0.000 0.291 266 Y C 2.649 178.520 175.900 -0.049 0.000 1.129 266 Y CA 0.483 58.542 58.100 -0.069 0.000 1.161 266 Y CB -0.935 37.497 38.460 -0.048 0.000 0.997 266 Y HN 0.237 nan 8.280 nan 0.000 0.522 267 A N 0.157 123.025 122.820 0.080 0.000 1.892 267 A HA -0.242 4.069 4.320 -0.015 0.000 0.218 267 A C 2.226 179.671 177.584 -0.233 0.000 1.188 267 A CA 1.926 53.804 52.037 -0.265 0.000 0.631 267 A CB -1.237 17.526 19.000 -0.395 0.000 0.822 267 A HN 0.451 nan 8.150 nan 0.000 0.447 268 L N -0.185 120.934 121.223 -0.175 0.000 1.971 268 L HA -0.194 4.137 4.340 -0.015 0.000 0.215 268 L C 2.391 178.983 176.870 -0.464 0.000 1.072 268 L CA 2.096 56.586 54.840 -0.583 0.000 0.758 268 L CB -0.541 40.983 42.059 -0.891 0.000 0.889 268 L HN 0.433 nan 8.230 nan 0.000 0.433 269 L N -1.159 119.884 121.223 -0.299 0.000 2.043 269 L HA -0.311 4.020 4.340 -0.015 0.000 0.212 269 L C 2.548 179.431 176.870 0.020 0.000 1.075 269 L CA 1.779 56.595 54.840 -0.040 0.000 0.752 269 L CB -0.852 41.100 42.059 -0.178 0.000 0.891 269 L HN 0.436 nan 8.230 nan 0.000 0.432 270 H N -0.649 118.329 119.070 -0.154 0.000 2.353 270 H HA -0.127 4.419 4.556 -0.016 0.000 0.300 270 H C 2.279 177.503 175.328 -0.173 0.000 1.090 270 H CA 1.702 57.639 56.048 -0.185 0.000 1.327 270 H CB -0.011 29.569 29.762 -0.303 0.000 1.383 270 H HN 0.244 nan 8.280 nan 0.000 0.508 271 I N -0.894 119.544 120.570 -0.219 0.000 2.315 271 I HA -0.281 3.880 4.170 -0.015 0.000 0.248 271 I C 1.797 177.907 176.117 -0.012 0.000 1.117 271 I CA 0.562 61.619 61.300 -0.405 0.000 1.404 271 I CB -0.200 37.432 38.000 -0.612 0.000 1.071 271 I HN 0.394 nan 8.210 nan 0.000 0.419 272 W N 0.922 122.182 121.300 -0.068 0.000 2.338 272 W HA -0.188 4.465 4.660 -0.012 0.000 0.304 272 W C 1.442 177.869 176.519 -0.153 0.000 1.212 272 W CA 0.980 58.288 57.345 -0.062 0.000 1.264 272 W CB -0.792 28.709 29.460 0.069 0.000 1.142 272 W HN 0.151 nan 8.180 nan 0.000 0.512 273 Y N -0.408 120.058 120.300 0.277 0.000 2.867 273 Y HA 0.266 4.807 4.550 -0.015 0.000 0.351 273 Y C 0.053 176.033 175.900 0.133 0.000 1.046 273 Y CA 0.182 58.413 58.100 0.218 0.000 1.520 273 Y CB -0.249 38.415 38.460 0.340 0.000 1.337 273 Y HN -0.369 nan 8.280 nan 0.000 0.525 274 T N -0.925 113.740 114.554 0.184 0.000 3.201 274 T HA 0.077 4.418 4.350 -0.015 0.000 0.338 274 T C 0.892 175.704 174.700 0.187 0.000 1.095 274 T CA -0.556 61.651 62.100 0.179 0.000 1.426 274 T CB 0.773 69.744 68.868 0.173 0.000 0.956 274 T HN 0.366 nan 8.240 nan 0.000 0.551 275 E N 2.870 123.149 120.200 0.132 0.000 2.063 275 E HA -0.199 4.142 4.350 -0.015 0.000 0.221 275 E C 1.979 178.648 176.600 0.115 0.000 1.052 275 E CA 2.286 58.745 56.400 0.097 0.000 0.891 275 E CB -0.306 29.432 29.700 0.065 0.000 0.792 275 E HN 0.655 nan 8.360 nan 0.000 0.482 276 G N -0.538 108.324 108.800 0.103 0.000 3.340 276 G HA2 -0.053 3.898 3.960 -0.015 0.000 0.240 276 G HA3 -0.053 3.898 3.960 -0.015 0.000 0.240 276 G C -0.699 174.248 174.900 0.077 0.000 1.327 276 G CA -0.426 44.715 45.100 0.068 0.000 1.170 276 G HN 0.291 nan 8.290 nan 0.000 0.520 277 W N 1.793 123.075 121.300 -0.030 0.000 2.238 277 W HA 0.484 5.135 4.660 -0.015 0.000 0.321 277 W C 0.372 176.823 176.519 -0.113 0.000 1.293 277 W CA -0.522 56.791 57.345 -0.053 0.000 1.204 277 W CB 0.658 30.093 29.460 -0.042 0.000 1.167 277 W HN 0.314 nan 8.180 nan 0.000 0.553 278 Q N 6.741 125.867 119.800 -1.123 0.000 2.340 278 Q HA 0.451 4.782 4.340 -0.015 0.000 0.276 278 Q C -2.678 172.380 176.000 -1.569 0.000 1.048 278 Q CA -2.206 52.950 55.803 -1.079 0.000 0.832 278 Q CB 2.154 30.603 28.738 -0.481 0.000 1.373 278 Q HN 0.227 nan 8.270 nan 0.000 0.409 279 P HA -0.051 nan 4.420 nan 0.000 0.271 279 P C -0.708 176.400 177.300 -0.320 0.000 1.238 279 P CA 0.006 62.646 63.100 -0.766 0.000 0.794 279 P CB 0.492 31.817 31.700 -0.624 0.000 0.959 280 D N 1.151 121.569 120.400 0.031 0.000 2.383 280 D HA 0.012 4.643 4.640 -0.015 0.000 0.252 280 D C 1.028 177.355 176.300 0.044 0.000 1.166 280 D CA 0.216 54.247 54.000 0.051 0.000 0.879 280 D CB 0.418 41.301 40.800 0.139 0.000 1.164 280 D HN 0.370 nan 8.370 nan 0.000 0.462 281 E N 0.848 121.041 120.200 -0.013 0.000 2.520 281 E HA 0.017 4.358 4.350 -0.015 0.000 0.201 281 E C 0.777 177.388 176.600 0.019 0.000 1.122 281 E CA -0.130 56.266 56.400 -0.006 0.000 0.896 281 E CB 0.208 29.892 29.700 -0.027 0.000 0.891 281 E HN 0.425 nan 8.360 nan 0.000 0.533 282 A N 0.000 122.843 122.820 0.038 0.000 2.254 282 A HA 0.000 4.311 4.320 -0.015 0.000 0.244 282 A CA 0.000 52.055 52.037 0.030 0.000 0.836 282 A CB 0.000 19.016 19.000 0.026 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486