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 1ujm_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKIDNAVLPE GSLVLVTGAN GFVASHVVEQ LLEHGYKVRG TARSASKLAN DATA SEQUENCE LQKRWDAKYP GRFETAVVED XLKQGAYDEV IKGAAGVAHI ASVVSFSNKY DATA SEQUENCE DEVVTPAIGG TLNALRAAAA TPSVKRFVLT SSTVSALIPK PNVEGIYLDE DATA SEQUENCE KSWNLESIDK AKTLPESDPQ KSLWVYAASK TEAELAAWKF XDENKPHFTL DATA SEQUENCE NAVLPNYTIG TIFDPETQSG STSGWXXSLF NGEVSPALAL XPPQYYVSAV DATA SEQUENCE DIGLLHLGCL VLPQIERRRV YGTAGTFDWN TVLATFRKLY PSKTFPADFP DATA SEQUENCE DQGQDLSKFD TAPSLEILKS LGRPGWRSIE ESIKDLVGSE TA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.660 177.584 0.126 0.000 1.274 2 A CA 0.000 52.037 52.037 0.000 0.000 0.836 2 A CB 0.000 18.940 19.000 -0.100 0.000 0.831 3 K N 2.550 122.978 120.400 0.047 0.000 2.395 3 K HA 0.205 4.554 4.320 0.050 0.000 0.283 3 K C -0.841 175.802 176.600 0.072 0.000 1.068 3 K CA 0.131 56.441 56.287 0.037 0.000 1.039 3 K CB -0.347 32.160 32.500 0.012 0.000 0.924 3 K HN 0.360 nan 8.250 nan 0.000 0.468 4 I N 3.671 124.293 120.570 0.086 0.000 2.331 4 I HA 0.049 4.249 4.170 0.050 0.000 0.292 4 I C 0.462 176.612 176.117 0.054 0.000 0.998 4 I CA -0.942 60.406 61.300 0.081 0.000 1.267 4 I CB 0.888 38.946 38.000 0.097 0.000 1.386 4 I HN 0.577 nan 8.210 nan 0.000 0.476 5 D N 6.819 127.243 120.400 0.040 0.000 2.450 5 D HA -0.031 4.639 4.640 0.050 0.000 0.247 5 D C 0.565 176.883 176.300 0.029 0.000 1.162 5 D CA 0.559 54.577 54.000 0.029 0.000 0.879 5 D CB 0.252 41.065 40.800 0.022 0.000 1.163 5 D HN 0.463 nan 8.370 nan 0.000 0.472 6 N N 1.923 120.640 118.700 0.029 0.000 2.716 6 N HA -0.226 4.543 4.740 0.050 0.000 0.250 6 N C -0.731 174.801 175.510 0.036 0.000 1.033 6 N CA 0.825 53.892 53.050 0.029 0.000 0.727 6 N CB -1.403 37.098 38.487 0.023 0.000 0.950 6 N HN 0.526 nan 8.380 nan 0.000 0.541 7 A N 0.074 122.925 122.820 0.050 0.000 2.511 7 A HA 0.279 4.628 4.320 0.050 0.000 0.242 7 A C 1.743 179.361 177.584 0.057 0.000 1.069 7 A CA 0.206 52.280 52.037 0.063 0.000 0.763 7 A CB 0.480 19.552 19.000 0.120 0.000 1.001 7 A HN 0.526 nan 8.150 nan 0.000 0.498 8 V N 1.445 121.383 119.914 0.040 0.000 2.970 8 V HA 0.144 4.294 4.120 0.050 0.000 0.260 8 V C 0.564 176.683 176.094 0.043 0.000 1.100 8 V CA 0.896 63.219 62.300 0.039 0.000 1.122 8 V CB -1.115 30.728 31.823 0.033 0.000 0.721 8 V HN 0.524 nan 8.190 nan 0.000 0.483 9 L N 1.650 122.902 121.223 0.049 0.000 2.287 9 L HA 0.537 4.907 4.340 0.050 0.000 0.287 9 L C -2.415 174.553 176.870 0.164 0.000 1.022 9 L CA -1.982 52.898 54.840 0.066 0.000 0.814 9 L CB 1.451 43.492 42.059 -0.030 0.000 1.217 9 L HN 0.043 nan 8.230 nan 0.000 0.420 10 P HA -0.070 nan 4.420 nan 0.000 0.261 10 P C -0.539 176.841 177.300 0.133 0.000 1.173 10 P CA -0.088 63.072 63.100 0.100 0.000 0.760 10 P CB 0.294 32.030 31.700 0.059 0.000 0.783 11 E N 2.520 122.742 120.200 0.037 0.000 2.452 11 E HA 0.171 4.550 4.350 0.050 0.000 0.261 11 E C 0.889 177.410 176.600 -0.132 0.000 0.987 11 E CA -0.023 56.300 56.400 -0.128 0.000 0.926 11 E CB -0.540 29.081 29.700 -0.132 0.000 0.934 11 E HN 0.738 nan 8.360 nan 0.000 0.452 12 G N 2.737 111.374 108.800 -0.272 0.000 2.143 12 G HA2 -0.305 3.684 3.960 0.050 0.000 0.249 12 G HA3 -0.305 3.684 3.960 0.050 0.000 0.249 12 G C 0.216 175.129 174.900 0.021 0.000 0.981 12 G CA 0.201 45.227 45.100 -0.123 0.000 0.665 12 G HN 0.582 nan 8.290 nan 0.000 0.528 13 S N -0.694 115.099 115.700 0.155 0.000 2.600 13 S HA 0.547 5.047 4.470 0.050 0.000 0.265 13 S C 0.282 174.960 174.600 0.130 0.000 1.325 13 S CA -0.106 58.184 58.200 0.149 0.000 1.002 13 S CB 1.427 64.727 63.200 0.167 0.000 0.921 13 S HN 0.916 nan 8.310 nan 0.000 0.554 14 L N 2.725 123.969 121.223 0.036 0.000 2.289 14 L HA 0.591 4.961 4.340 0.050 0.000 0.285 14 L C -1.042 175.792 176.870 -0.060 0.000 1.049 14 L CA -0.053 54.779 54.840 -0.015 0.000 0.804 14 L CB 0.973 43.008 42.059 -0.041 0.000 1.195 14 L HN 0.364 nan 8.230 nan 0.000 0.428 15 V N 6.008 125.867 119.914 -0.092 0.000 2.540 15 V HA 0.391 4.541 4.120 0.050 0.000 0.302 15 V C -0.472 175.528 176.094 -0.157 0.000 1.035 15 V CA -0.725 61.485 62.300 -0.151 0.000 0.873 15 V CB 1.680 33.386 31.823 -0.196 0.000 0.992 15 V HN 0.695 nan 8.190 nan 0.000 0.428 16 L N 6.779 127.895 121.223 -0.179 0.000 2.265 16 L HA 0.609 4.979 4.340 0.050 0.000 0.288 16 L C -0.466 176.291 176.870 -0.187 0.000 1.058 16 L CA 0.390 55.129 54.840 -0.169 0.000 0.809 16 L CB 1.312 43.268 42.059 -0.171 0.000 1.179 16 L HN 0.451 nan 8.230 nan 0.000 0.429 17 V N 4.373 124.211 119.914 -0.127 0.000 2.376 17 V HA 0.397 4.547 4.120 0.050 0.000 0.287 17 V C 0.285 176.357 176.094 -0.037 0.000 1.015 17 V CA -0.418 61.816 62.300 -0.111 0.000 0.834 17 V CB 1.465 33.234 31.823 -0.091 0.000 1.001 17 V HN 0.897 nan 8.190 nan 0.000 0.428 18 T N 0.932 115.463 114.554 -0.038 0.000 2.910 18 T HA 0.522 4.902 4.350 0.050 0.000 0.293 18 T C 1.135 175.849 174.700 0.023 0.000 1.015 18 T CA 0.385 62.520 62.100 0.057 0.000 1.094 18 T CB 1.375 70.337 68.868 0.157 0.000 0.968 18 T HN 1.841 nan 8.240 nan 0.000 0.521 19 G N 1.145 109.985 108.800 0.067 0.000 2.249 19 G HA2 -0.118 3.872 3.960 0.050 0.000 0.273 19 G HA3 -0.118 3.872 3.960 0.050 0.000 0.273 19 G C 0.988 175.924 174.900 0.059 0.000 1.036 19 G CA 0.124 45.252 45.100 0.046 0.000 0.824 19 G HN 1.583 nan 8.290 nan 0.000 0.504 20 A N 0.442 123.327 122.820 0.108 0.000 2.186 20 A HA -0.098 4.252 4.320 0.050 0.000 0.219 20 A C 2.196 179.905 177.584 0.208 0.000 1.159 20 A CA 1.908 54.045 52.037 0.166 0.000 0.680 20 A CB -0.298 18.876 19.000 0.289 0.000 0.787 20 A HN 1.044 nan 8.150 nan 0.000 0.467 21 N N 0.345 119.136 118.700 0.152 0.000 2.422 21 N HA 0.048 4.817 4.740 0.050 0.000 0.181 21 N C 0.900 176.457 175.510 0.079 0.000 1.080 21 N CA 0.767 53.885 53.050 0.113 0.000 0.893 21 N CB -0.585 37.950 38.487 0.081 0.000 0.973 21 N HN 0.249 nan 8.380 nan 0.000 0.456 22 G N 0.315 109.156 108.800 0.069 0.000 2.636 22 G HA2 0.191 4.180 3.960 0.050 0.000 0.246 22 G HA3 0.191 4.180 3.960 0.050 0.000 0.246 22 G C 0.284 175.235 174.900 0.085 0.000 1.216 22 G CA -0.575 44.561 45.100 0.061 0.000 0.854 22 G HN 0.097 nan 8.290 nan 0.000 0.572 23 F N 1.385 121.300 119.950 -0.059 0.000 2.026 23 F HA -0.169 4.387 4.527 0.049 0.000 0.296 23 F C 2.609 178.414 175.800 0.009 0.000 1.133 23 F CA 2.089 60.052 58.000 -0.063 0.000 1.188 23 F CB -0.595 38.324 39.000 -0.135 0.000 0.968 23 F HN 0.133 nan 8.300 nan 0.000 0.476 24 V N 0.939 120.712 119.914 -0.235 0.000 2.287 24 V HA -0.346 3.804 4.120 0.050 0.000 0.248 24 V C 2.802 178.756 176.094 -0.232 0.000 1.053 24 V CA 2.040 64.146 62.300 -0.323 0.000 1.027 24 V CB -1.728 30.016 31.823 -0.133 0.000 0.646 24 V HN 0.576 nan 8.190 nan 0.000 0.447 25 A N 0.773 123.506 122.820 -0.144 0.000 1.917 25 A HA -0.264 4.085 4.320 0.050 0.000 0.219 25 A C 2.541 180.092 177.584 -0.055 0.000 1.182 25 A CA 2.634 54.597 52.037 -0.123 0.000 0.633 25 A CB -0.904 18.066 19.000 -0.049 0.000 0.819 25 A HN 0.733 nan 8.150 nan 0.000 0.448 26 S N -1.034 114.680 115.700 0.023 0.000 2.399 26 S HA -0.225 4.275 4.470 0.050 0.000 0.231 26 S C 1.808 176.495 174.600 0.145 0.000 1.022 26 S CA 1.356 59.690 58.200 0.224 0.000 0.983 26 S CB -0.862 62.485 63.200 0.245 0.000 0.803 26 S HN 0.714 nan 8.310 nan 0.000 0.480 27 H N 0.493 119.521 119.070 -0.071 0.000 2.436 27 H HA 0.162 4.747 4.556 0.049 0.000 0.294 27 H C 2.303 177.596 175.328 -0.058 0.000 1.048 27 H CA 1.357 57.370 56.048 -0.058 0.000 1.353 27 H CB -0.112 29.456 29.762 -0.323 0.000 1.414 27 H HN 0.326 nan 8.280 nan 0.000 0.536 28 V N 0.596 120.464 119.914 -0.077 0.000 2.358 28 V HA -0.194 3.955 4.120 0.050 0.000 0.246 28 V C 2.726 178.728 176.094 -0.153 0.000 1.047 28 V CA 1.083 63.281 62.300 -0.169 0.000 1.035 28 V CB -0.522 31.076 31.823 -0.374 0.000 0.658 28 V HN 0.152 nan 8.190 nan 0.000 0.452 29 V N 0.049 119.851 119.914 -0.187 0.000 2.255 29 V HA -0.338 3.812 4.120 0.050 0.000 0.247 29 V C 2.478 178.309 176.094 -0.438 0.000 1.051 29 V CA 2.527 64.609 62.300 -0.365 0.000 1.018 29 V CB -0.636 30.793 31.823 -0.657 0.000 0.641 29 V HN 0.646 nan 8.190 nan 0.000 0.445 30 E N -0.270 119.775 120.200 -0.259 0.000 2.085 30 E HA -0.314 4.066 4.350 0.050 0.000 0.194 30 E C 2.206 178.709 176.600 -0.162 0.000 0.994 30 E CA 1.659 57.946 56.400 -0.188 0.000 0.801 30 E CB -0.181 29.649 29.700 0.217 0.000 0.743 30 E HN 0.547 nan 8.360 nan 0.000 0.453 31 Q N 0.191 119.978 119.800 -0.020 0.000 2.119 31 Q HA -0.066 4.304 4.340 0.050 0.000 0.201 31 Q C 2.020 178.076 176.000 0.093 0.000 0.972 31 Q CA 1.336 57.187 55.803 0.080 0.000 0.847 31 Q CB -0.167 28.631 28.738 0.100 0.000 0.903 31 Q HN 0.416 nan 8.270 nan 0.000 0.433 32 L N -0.730 120.469 121.223 -0.040 0.000 2.056 32 L HA -0.179 4.190 4.340 0.050 0.000 0.207 32 L C 1.898 178.765 176.870 -0.006 0.000 1.078 32 L CA 0.526 55.372 54.840 0.010 0.000 0.749 32 L CB -0.445 41.554 42.059 -0.100 0.000 0.901 32 L HN 0.254 nan 8.230 nan 0.000 0.433 33 L N -0.279 120.768 121.223 -0.294 0.000 2.046 33 L HA -0.211 4.158 4.340 0.050 0.000 0.208 33 L C 2.439 179.020 176.870 -0.482 0.000 1.077 33 L CA 1.655 56.171 54.840 -0.539 0.000 0.747 33 L CB -0.842 40.512 42.059 -1.175 0.000 0.896 33 L HN 0.226 nan 8.230 nan 0.000 0.432 34 E N -1.337 118.621 120.200 -0.404 0.000 2.204 34 E HA -0.192 4.188 4.350 0.050 0.000 0.195 34 E C 1.446 177.938 176.600 -0.179 0.000 0.990 34 E CA 0.730 57.035 56.400 -0.159 0.000 0.821 34 E CB -0.028 29.637 29.700 -0.059 0.000 0.750 34 E HN 0.591 nan 8.360 nan 0.000 0.477 35 H N -1.278 117.769 119.070 -0.039 0.000 2.526 35 H HA 0.130 4.716 4.556 0.050 0.000 0.274 35 H C 1.154 176.369 175.328 -0.188 0.000 0.999 35 H CA 0.698 56.733 56.048 -0.021 0.000 1.157 35 H CB 1.045 30.887 29.762 0.134 0.000 1.407 35 H HN 0.330 nan 8.280 nan 0.000 0.568 36 G N 0.636 109.367 108.800 -0.115 0.000 2.157 36 G HA2 -0.278 3.711 3.960 0.050 0.000 0.248 36 G HA3 -0.278 3.711 3.960 0.050 0.000 0.248 36 G C -0.355 174.376 174.900 -0.283 0.000 0.979 36 G CA -0.196 44.779 45.100 -0.207 0.000 0.650 36 G HN 0.312 nan 8.290 nan 0.000 0.529 37 Y N 0.860 121.135 120.300 -0.042 0.000 2.301 37 Y HA 0.578 5.159 4.550 0.051 0.000 0.325 37 Y C 1.135 176.981 175.900 -0.089 0.000 1.203 37 Y CA -0.385 57.678 58.100 -0.060 0.000 1.255 37 Y CB 0.870 39.290 38.460 -0.068 0.000 1.232 37 Y HN -0.016 nan 8.280 nan 0.000 0.501 38 K N 1.611 122.058 120.400 0.079 0.000 2.144 38 K HA 0.608 4.958 4.320 0.050 0.000 0.270 38 K C -1.242 175.338 176.600 -0.034 0.000 1.005 38 K CA -0.635 55.651 56.287 -0.001 0.000 0.932 38 K CB 1.405 33.895 32.500 -0.017 0.000 1.021 38 K HN 0.332 nan 8.250 nan 0.000 0.462 39 V N 2.663 122.525 119.914 -0.087 0.000 2.709 39 V HA 0.352 4.502 4.120 0.050 0.000 0.308 39 V C -0.586 175.319 176.094 -0.316 0.000 1.062 39 V CA -0.913 61.305 62.300 -0.138 0.000 0.901 39 V CB 1.815 33.594 31.823 -0.073 0.000 1.003 39 V HN 0.697 nan 8.190 nan 0.000 0.425 40 R N 2.862 123.192 120.500 -0.283 0.000 2.272 40 R HA 0.611 4.981 4.340 0.050 0.000 0.323 40 R C 0.042 176.183 176.300 -0.264 0.000 1.002 40 R CA -0.272 55.614 56.100 -0.356 0.000 0.900 40 R CB 0.983 31.159 30.300 -0.207 0.000 1.151 40 R HN 0.921 nan 8.270 nan 0.000 0.507 41 G N 2.055 110.640 108.800 -0.357 0.000 2.356 41 G HA2 0.305 4.294 3.960 0.050 0.000 0.298 41 G HA3 0.305 4.294 3.960 0.050 0.000 0.298 41 G C -0.202 174.746 174.900 0.080 0.000 1.145 41 G CA -0.380 44.755 45.100 0.059 0.000 0.850 41 G HN 0.595 nan 8.290 nan 0.000 0.487 42 T N -1.239 113.379 114.554 0.106 0.000 2.945 42 T HA 0.834 5.213 4.350 0.050 0.000 0.286 42 T C -0.049 174.724 174.700 0.122 0.000 1.025 42 T CA -0.160 62.003 62.100 0.104 0.000 1.039 42 T CB 2.060 71.004 68.868 0.126 0.000 1.068 42 T HN 1.565 nan 8.240 nan 0.000 0.497 43 A N 1.429 124.306 122.820 0.094 0.000 2.599 43 A HA 0.661 5.010 4.320 0.050 0.000 0.290 43 A C 0.609 178.222 177.584 0.048 0.000 1.101 43 A CA -1.037 51.048 52.037 0.080 0.000 0.674 43 A CB 1.065 20.121 19.000 0.094 0.000 1.277 43 A HN 0.795 nan 8.150 nan 0.000 0.419 44 R N 0.086 120.607 120.500 0.034 0.000 2.285 44 R HA 0.069 4.438 4.340 0.050 0.000 0.213 44 R C 0.339 176.646 176.300 0.012 0.000 1.068 44 R CA 1.411 57.520 56.100 0.015 0.000 1.004 44 R CB -0.094 30.211 30.300 0.009 0.000 0.873 44 R HN 0.849 nan 8.270 nan 0.000 0.467 45 S N -3.257 112.458 115.700 0.024 0.000 2.565 45 S HA 0.505 5.005 4.470 0.050 0.000 0.269 45 S C 0.242 174.864 174.600 0.036 0.000 1.153 45 S CA -0.548 57.665 58.200 0.022 0.000 0.835 45 S CB 1.663 64.873 63.200 0.015 0.000 1.122 45 S HN -0.038 nan 8.310 nan 0.000 0.462 46 A N 1.731 124.572 122.820 0.034 0.000 2.015 46 A HA 0.041 4.390 4.320 0.050 0.000 0.219 46 A C 2.227 179.841 177.584 0.050 0.000 1.163 46 A CA 1.934 54.000 52.037 0.048 0.000 0.646 46 A CB -1.316 17.706 19.000 0.038 0.000 0.806 46 A HN 1.600 nan 8.150 nan 0.000 0.448 47 S N -0.103 115.617 115.700 0.033 0.000 2.406 47 S HA -0.103 4.397 4.470 0.050 0.000 0.228 47 S C 1.709 176.323 174.600 0.023 0.000 1.020 47 S CA 1.216 59.430 58.200 0.024 0.000 0.965 47 S CB -0.335 62.873 63.200 0.014 0.000 0.798 47 S HN 0.582 nan 8.310 nan 0.000 0.488 48 K N 0.604 121.022 120.400 0.030 0.000 2.360 48 K HA 0.155 4.505 4.320 0.050 0.000 0.201 48 K C 1.355 177.978 176.600 0.039 0.000 1.046 48 K CA 0.914 57.218 56.287 0.029 0.000 0.945 48 K CB -0.226 32.295 32.500 0.035 0.000 0.750 48 K HN 0.404 nan 8.250 nan 0.000 0.464 49 L N -0.785 120.477 121.223 0.065 0.000 2.766 49 L HA 0.181 4.551 4.340 0.050 0.000 0.242 49 L C 1.851 178.750 176.870 0.048 0.000 1.136 49 L CA -0.195 54.699 54.840 0.090 0.000 0.933 49 L CB 0.213 42.406 42.059 0.222 0.000 1.241 49 L HN 0.068 nan 8.230 nan 0.000 0.522 50 A N 0.994 123.830 122.820 0.027 0.000 1.873 50 A HA -0.264 4.086 4.320 0.050 0.000 0.218 50 A C 1.929 179.483 177.584 -0.050 0.000 1.193 50 A CA 2.205 54.247 52.037 0.007 0.000 0.629 50 A CB -0.471 18.530 19.000 0.003 0.000 0.826 50 A HN 0.468 nan 8.150 nan 0.000 0.447 51 N N 0.181 118.831 118.700 -0.083 0.000 2.069 51 N HA -0.126 4.644 4.740 0.050 0.000 0.191 51 N C 1.730 177.081 175.510 -0.264 0.000 1.031 51 N CA 1.636 54.603 53.050 -0.138 0.000 0.852 51 N CB -0.615 37.800 38.487 -0.119 0.000 1.018 51 N HN 0.524 nan 8.380 nan 0.000 0.423 52 L N 0.774 121.780 121.223 -0.362 0.000 2.093 52 L HA -0.170 4.200 4.340 0.050 0.000 0.208 52 L C 2.605 179.025 176.870 -0.750 0.000 1.085 52 L CA 0.970 55.323 54.840 -0.812 0.000 0.755 52 L CB -0.395 41.089 42.059 -0.957 0.000 0.904 52 L HN 0.145 nan 8.230 nan 0.000 0.435 53 Q N 0.938 120.598 119.800 -0.233 0.000 2.096 53 Q HA -0.264 4.105 4.340 0.050 0.000 0.204 53 Q C 2.124 178.129 176.000 0.008 0.000 0.982 53 Q CA 1.893 57.743 55.803 0.079 0.000 0.850 53 Q CB -0.144 28.724 28.738 0.217 0.000 0.901 53 Q HN 0.285 nan 8.270 nan 0.000 0.422 54 K N -0.253 120.097 120.400 -0.085 0.000 2.057 54 K HA -0.196 4.154 4.320 0.050 0.000 0.207 54 K C 2.259 178.777 176.600 -0.137 0.000 1.049 54 K CA 1.338 57.578 56.287 -0.079 0.000 0.931 54 K CB -0.223 32.224 32.500 -0.090 0.000 0.714 54 K HN 0.184 nan 8.250 nan 0.000 0.440 55 R N -0.238 120.084 120.500 -0.296 0.000 2.073 55 R HA -0.152 4.218 4.340 0.050 0.000 0.234 55 R C 1.849 178.002 176.300 -0.246 0.000 1.134 55 R CA 1.754 57.625 56.100 -0.380 0.000 0.952 55 R CB -0.258 29.635 30.300 -0.677 0.000 0.850 55 R HN 0.366 nan 8.270 nan 0.000 0.433 56 W N 1.361 122.580 121.300 -0.135 0.000 2.467 56 W HA -0.050 4.639 4.660 0.049 0.000 0.275 56 W C 1.513 178.056 176.519 0.039 0.000 1.239 56 W CA 0.219 57.549 57.345 -0.024 0.000 1.266 56 W CB -0.570 28.815 29.460 -0.124 0.000 1.112 56 W HN 0.213 nan 8.180 nan 0.000 0.576 57 D N -0.053 120.468 120.400 0.203 0.000 2.178 57 D HA -0.081 4.589 4.640 0.050 0.000 0.202 57 D C 2.244 178.576 176.300 0.054 0.000 0.974 57 D CA 1.638 55.723 54.000 0.142 0.000 0.841 57 D CB -0.400 40.461 40.800 0.101 0.000 0.953 57 D HN 0.041 nan 8.370 nan 0.000 0.478 58 A N 0.698 123.513 122.820 -0.008 0.000 1.930 58 A HA -0.088 4.262 4.320 0.050 0.000 0.215 58 A C 2.068 179.572 177.584 -0.134 0.000 1.176 58 A CA 0.959 52.956 52.037 -0.066 0.000 0.632 58 A CB -0.036 18.911 19.000 -0.088 0.000 0.819 58 A HN 0.069 nan 8.150 nan 0.000 0.445 59 K N -1.868 118.403 120.400 -0.215 0.000 2.128 59 K HA 0.042 4.391 4.320 0.050 0.000 0.202 59 K C -0.487 175.687 176.600 -0.710 0.000 1.050 59 K CA 0.822 56.788 56.287 -0.534 0.000 0.966 59 K CB 0.062 32.093 32.500 -0.780 0.000 0.759 59 K HN 0.553 nan 8.250 nan 0.000 0.454 60 Y N 1.406 121.743 120.300 0.062 0.000 2.495 60 Y HA 0.236 4.816 4.550 0.051 0.000 0.362 60 Y C -2.482 173.457 175.900 0.065 0.000 0.956 60 Y CA -3.233 54.896 58.100 0.048 0.000 1.127 60 Y CB 0.150 38.631 38.460 0.034 0.000 1.173 60 Y HN -0.014 nan 8.280 nan 0.000 0.639 61 P HA -0.033 nan 4.420 nan 0.000 0.260 61 P C 1.058 178.419 177.300 0.102 0.000 1.172 61 P CA 1.715 64.871 63.100 0.094 0.000 0.760 61 P CB 0.966 32.690 31.700 0.041 0.000 0.773 62 G N 3.910 112.774 108.800 0.106 0.000 2.166 62 G HA2 -0.283 3.707 3.960 0.050 0.000 0.260 62 G HA3 -0.283 3.707 3.960 0.050 0.000 0.260 62 G C 1.036 175.983 174.900 0.078 0.000 0.986 62 G CA -0.029 45.118 45.100 0.079 0.000 0.683 62 G HN 0.522 nan 8.290 nan 0.000 0.527 63 R N -1.312 119.263 120.500 0.124 0.000 2.254 63 R HA 0.345 4.714 4.340 0.050 0.000 0.193 63 R C 0.638 176.994 176.300 0.093 0.000 0.929 63 R CA 0.053 56.207 56.100 0.090 0.000 1.038 63 R CB -0.006 30.351 30.300 0.097 0.000 1.009 63 R HN 0.512 nan 8.270 nan 0.000 0.512 64 F N 1.368 121.320 119.950 0.003 0.000 2.480 64 F HA 0.414 4.971 4.527 0.050 0.000 0.329 64 F C -0.532 175.288 175.800 0.033 0.000 1.091 64 F CA -1.125 56.859 58.000 -0.026 0.000 0.972 64 F CB 1.670 40.670 39.000 0.000 0.000 1.150 64 F HN -0.176 nan 8.300 nan 0.000 0.467 65 E N 3.548 123.200 120.200 -0.913 0.000 2.256 65 E HA 0.308 4.687 4.350 0.050 0.000 0.268 65 E C -1.435 174.701 176.600 -0.773 0.000 0.877 65 E CA -0.688 55.376 56.400 -0.561 0.000 0.757 65 E CB 1.813 31.330 29.700 -0.305 0.000 1.183 65 E HN 0.640 nan 8.360 nan 0.000 0.418 66 T N 2.210 116.597 114.554 -0.278 0.000 2.869 66 T HA 0.552 4.932 4.350 0.050 0.000 0.295 66 T C -0.483 174.169 174.700 -0.080 0.000 0.987 66 T CA -0.113 61.943 62.100 -0.073 0.000 1.109 66 T CB 1.095 70.045 68.868 0.136 0.000 0.932 66 T HN 0.508 nan 8.240 nan 0.000 0.518 67 A N 2.810 125.601 122.820 -0.048 0.000 2.413 67 A HA 0.774 5.124 4.320 0.050 0.000 0.307 67 A C -0.865 176.724 177.584 0.009 0.000 1.087 67 A CA -0.676 51.342 52.037 -0.032 0.000 0.750 67 A CB 1.469 20.441 19.000 -0.047 0.000 1.296 67 A HN 0.639 nan 8.150 nan 0.000 0.423 68 V N 1.672 121.586 119.914 -0.000 0.000 2.417 68 V HA 0.482 4.632 4.120 0.050 0.000 0.291 68 V C -0.634 175.446 176.094 -0.023 0.000 1.024 68 V CA -0.418 61.883 62.300 0.001 0.000 0.861 68 V CB 1.502 33.324 31.823 -0.002 0.000 0.985 68 V HN 0.624 nan 8.190 nan 0.000 0.436 69 V N 4.948 124.846 119.914 -0.028 0.000 2.305 69 V HA 0.275 4.425 4.120 0.050 0.000 0.275 69 V C 0.913 176.963 176.094 -0.074 0.000 1.020 69 V CA -0.348 61.897 62.300 -0.093 0.000 0.811 69 V CB 0.992 32.734 31.823 -0.135 0.000 1.031 69 V HN 0.979 nan 8.190 nan 0.000 0.439 70 E N 2.075 122.232 120.200 -0.073 0.000 2.038 70 E HA -0.155 4.224 4.350 0.050 0.000 0.195 70 E C 0.495 177.065 176.600 -0.050 0.000 1.000 70 E CA 1.535 57.905 56.400 -0.049 0.000 0.803 70 E CB 0.263 29.936 29.700 -0.044 0.000 0.750 70 E HN 0.752 nan 8.360 nan 0.000 0.448 74 K N 2.263 122.645 120.400 -0.029 0.000 2.451 74 K HA 0.067 4.417 4.320 0.050 0.000 0.280 74 K C 0.064 176.643 176.600 -0.036 0.000 1.020 74 K CA 0.069 56.336 56.287 -0.033 0.000 1.008 74 K CB 0.873 33.342 32.500 -0.051 0.000 0.917 74 K HN -0.090 nan 8.250 nan 0.000 0.478 75 Q N 2.015 121.807 119.800 -0.013 0.000 2.364 75 Q HA 0.181 4.550 4.340 0.050 0.000 0.267 75 Q C 0.690 176.681 176.000 -0.015 0.000 0.999 75 Q CA 1.792 57.595 55.803 -0.001 0.000 0.886 75 Q CB 0.869 29.614 28.738 0.012 0.000 1.243 75 Q HN 0.866 nan 8.270 nan 0.000 0.415 76 G N 2.056 110.855 108.800 -0.002 0.000 2.179 76 G HA2 -0.339 3.651 3.960 0.050 0.000 0.260 76 G HA3 -0.339 3.651 3.960 0.050 0.000 0.260 76 G C 0.848 175.714 174.900 -0.058 0.000 0.977 76 G CA 0.642 45.737 45.100 -0.009 0.000 0.641 76 G HN 1.012 nan 8.290 nan 0.000 0.533 77 A N -0.627 122.114 122.820 -0.132 0.000 1.978 77 A HA 0.145 4.495 4.320 0.050 0.000 0.220 77 A C 1.825 179.149 177.584 -0.433 0.000 1.170 77 A CA 2.186 54.028 52.037 -0.325 0.000 0.636 77 A CB -0.376 18.324 19.000 -0.500 0.000 0.810 77 A HN 0.911 nan 8.150 nan 0.000 0.448 78 Y N -0.974 119.313 120.300 -0.022 0.000 2.467 78 Y HA 0.094 4.659 4.550 0.025 0.000 0.250 78 Y C 1.515 177.397 175.900 -0.030 0.000 1.155 78 Y CA -0.129 57.953 58.100 -0.030 0.000 1.249 78 Y CB 0.123 38.556 38.460 -0.045 0.000 1.146 78 Y HN 0.227 nan 8.280 nan 0.000 0.524 79 D N 0.863 121.311 120.400 0.080 0.000 2.172 79 D HA -0.218 4.451 4.640 0.050 0.000 0.196 79 D C 1.916 178.234 176.300 0.030 0.000 0.999 79 D CA 1.708 55.737 54.000 0.048 0.000 0.856 79 D CB 0.151 40.965 40.800 0.023 0.000 0.934 79 D HN 0.297 nan 8.370 nan 0.000 0.453 80 E N -0.331 119.879 120.200 0.016 0.000 2.057 80 E HA -0.053 4.327 4.350 0.050 0.000 0.190 80 E C 2.098 178.703 176.600 0.008 0.000 0.969 80 E CA 0.699 57.101 56.400 0.004 0.000 0.812 80 E CB -0.033 29.661 29.700 -0.010 0.000 0.777 80 E HN 0.193 nan 8.360 nan 0.000 0.455 81 V N -0.098 119.829 119.914 0.023 0.000 2.594 81 V HA -0.097 4.053 4.120 0.050 0.000 0.253 81 V C 2.219 178.320 176.094 0.013 0.000 1.069 81 V CA 1.651 63.964 62.300 0.021 0.000 1.082 81 V CB -0.614 31.243 31.823 0.057 0.000 0.680 81 V HN 0.295 nan 8.190 nan 0.000 0.469 82 I N -0.204 120.385 120.570 0.032 0.000 3.291 82 I HA 0.038 4.238 4.170 0.050 0.000 0.279 82 I C 1.209 177.312 176.117 -0.023 0.000 1.294 82 I CA 0.175 61.470 61.300 -0.009 0.000 1.428 82 I CB -0.132 37.868 38.000 0.000 0.000 1.070 82 I HN 0.279 nan 8.210 nan 0.000 0.478 83 K N 1.250 121.642 120.400 -0.013 0.000 2.472 83 K HA 0.112 4.462 4.320 0.050 0.000 0.280 83 K C 0.997 177.580 176.600 -0.028 0.000 1.028 83 K CA 0.823 57.100 56.287 -0.017 0.000 1.045 83 K CB 0.095 32.587 32.500 -0.013 0.000 0.902 83 K HN 0.423 nan 8.250 nan 0.000 0.478 84 G N 1.481 110.265 108.800 -0.027 0.000 2.162 84 G HA2 -0.307 3.683 3.960 0.050 0.000 0.260 84 G HA3 -0.307 3.683 3.960 0.050 0.000 0.260 84 G C 0.119 174.996 174.900 -0.038 0.000 0.976 84 G CA 0.127 45.210 45.100 -0.029 0.000 0.655 84 G HN 0.809 nan 8.290 nan 0.000 0.533 85 A N -0.282 122.508 122.820 -0.049 0.000 2.331 85 A HA 0.878 5.228 4.320 0.050 0.000 0.283 85 A C 1.220 178.765 177.584 -0.064 0.000 1.142 85 A CA 0.795 52.791 52.037 -0.069 0.000 0.812 85 A CB 1.206 20.147 19.000 -0.098 0.000 1.074 85 A HN 1.655 nan 8.150 nan 0.000 0.497 86 A N 2.080 124.862 122.820 -0.063 0.000 2.169 86 A HA 0.559 4.908 4.320 0.050 0.000 0.210 86 A C 1.008 178.543 177.584 -0.082 0.000 1.168 86 A CA 0.935 52.942 52.037 -0.050 0.000 0.813 86 A CB -0.030 18.958 19.000 -0.021 0.000 0.861 86 A HN 1.683 nan 8.150 nan 0.000 0.481 87 G N -1.560 107.160 108.800 -0.133 0.000 2.690 87 G HA2 0.522 4.511 3.960 0.050 0.000 0.293 87 G HA3 0.522 4.511 3.960 0.050 0.000 0.293 87 G C -1.753 172.989 174.900 -0.263 0.000 1.399 87 G CA -0.345 44.643 45.100 -0.187 0.000 0.890 87 G HN 0.339 nan 8.290 nan 0.000 0.485 88 V N 0.055 119.742 119.914 -0.379 0.000 2.686 88 V HA 0.753 4.902 4.120 0.050 0.000 0.306 88 V C -0.072 175.628 176.094 -0.657 0.000 1.065 88 V CA -0.680 61.287 62.300 -0.555 0.000 0.894 88 V CB 1.753 33.093 31.823 -0.805 0.000 1.004 88 V HN 1.356 nan 8.190 nan 0.000 0.424 89 A N 2.592 125.128 122.820 -0.474 0.000 2.328 89 A HA 0.613 4.963 4.320 0.050 0.000 0.318 89 A C -0.725 176.673 177.584 -0.309 0.000 1.347 89 A CA -0.394 51.437 52.037 -0.343 0.000 0.842 89 A CB -0.025 18.851 19.000 -0.206 0.000 1.148 89 A HN 0.975 nan 8.150 nan 0.000 0.499 90 H N 3.183 121.963 119.070 -0.483 0.000 2.911 90 H HA 0.492 5.086 4.556 0.062 0.000 0.273 90 H C 0.186 175.452 175.328 -0.103 0.000 1.157 90 H CA -0.537 55.330 56.048 -0.301 0.000 1.402 90 H CB 0.115 29.743 29.762 -0.224 0.000 1.463 90 H HN 0.536 nan 8.280 nan 0.000 0.475 91 I N 3.284 123.658 120.570 -0.327 0.000 4.240 91 I HA 0.310 4.509 4.170 0.050 0.000 0.331 91 I C 0.859 176.818 176.117 -0.264 0.000 1.381 91 I CA -0.335 60.815 61.300 -0.249 0.000 1.136 91 I CB 0.225 38.133 38.000 -0.154 0.000 1.137 91 I HN 0.496 nan 8.210 nan 0.000 0.411 92 A N 1.013 123.602 122.820 -0.386 0.000 2.386 92 A HA 0.690 5.040 4.320 0.050 0.000 0.248 92 A C 0.137 177.629 177.584 -0.153 0.000 1.082 92 A CA 0.314 52.250 52.037 -0.168 0.000 0.789 92 A CB 0.417 19.440 19.000 0.038 0.000 1.025 92 A HN 0.241 nan 8.150 nan 0.000 0.490 93 S N -0.776 114.913 115.700 -0.018 0.000 2.548 93 S HA 0.449 4.949 4.470 0.050 0.000 0.278 93 S C -0.715 173.913 174.600 0.046 0.000 1.150 93 S CA -0.424 57.791 58.200 0.026 0.000 0.907 93 S CB 1.465 64.686 63.200 0.035 0.000 1.108 93 S HN 1.496 nan 8.310 nan 0.000 0.459 94 V N 0.890 120.840 119.914 0.061 0.000 2.465 94 V HA 0.537 4.687 4.120 0.050 0.000 0.279 94 V C 0.629 176.748 176.094 0.042 0.000 1.045 94 V CA -0.564 61.763 62.300 0.044 0.000 0.938 94 V CB 1.068 32.921 31.823 0.051 0.000 0.986 94 V HN 0.683 nan 8.190 nan 0.000 0.467 95 V N 2.867 122.771 119.914 -0.016 0.000 3.602 95 V HA 0.026 4.176 4.120 0.050 0.000 0.289 95 V C 1.570 177.618 176.094 -0.078 0.000 1.265 95 V CA 0.901 63.147 62.300 -0.089 0.000 1.202 95 V CB -0.545 31.122 31.823 -0.261 0.000 1.012 95 V HN 1.064 nan 8.190 nan 0.000 0.431 96 S N 1.546 117.268 115.700 0.037 0.000 3.225 96 S HA -0.060 4.440 4.470 0.050 0.000 0.378 96 S C -0.257 174.506 174.600 0.273 0.000 1.190 96 S CA 0.110 58.371 58.200 0.101 0.000 1.104 96 S CB -0.630 62.628 63.200 0.097 0.000 0.795 96 S HN 0.471 nan 8.310 nan 0.000 0.517 97 F N 4.186 124.162 119.950 0.044 0.000 2.411 97 F HA 0.377 4.934 4.527 0.049 0.000 0.350 97 F C 0.729 176.555 175.800 0.043 0.000 1.114 97 F CA -0.624 57.404 58.000 0.045 0.000 1.135 97 F CB 1.126 40.151 39.000 0.042 0.000 1.120 97 F HN 0.517 nan 8.300 nan 0.000 0.495 98 S N 2.930 118.708 115.700 0.130 0.000 2.284 98 S HA -0.016 4.483 4.470 0.050 0.000 0.220 98 S C -0.767 173.833 174.600 0.001 0.000 0.692 98 S CA -0.927 57.296 58.200 0.038 0.000 0.895 98 S CB 0.231 63.476 63.200 0.075 0.000 1.346 98 S HN 0.604 nan 8.310 nan 0.000 0.391 99 N N 2.477 121.119 118.700 -0.096 0.000 3.105 99 N HA 0.093 4.863 4.740 0.050 0.000 0.309 99 N C -0.186 175.337 175.510 0.021 0.000 1.291 99 N CA 0.292 53.302 53.050 -0.065 0.000 1.153 99 N CB 0.060 38.458 38.487 -0.149 0.000 1.447 99 N HN 0.473 nan 8.380 nan 0.000 0.555 100 K N -0.416 120.017 120.400 0.055 0.000 2.318 100 K HA 0.143 4.493 4.320 0.050 0.000 0.249 100 K C 0.382 177.066 176.600 0.140 0.000 0.942 100 K CA -0.787 55.561 56.287 0.101 0.000 0.808 100 K CB 1.053 33.605 32.500 0.085 0.000 1.189 100 K HN -0.070 nan 8.250 nan 0.000 0.428 101 Y N 3.222 123.558 120.300 0.060 0.000 1.911 101 Y HA -0.412 4.168 4.550 0.051 0.000 0.244 101 Y C 1.377 177.316 175.900 0.065 0.000 1.139 101 Y CA 2.686 60.827 58.100 0.068 0.000 1.070 101 Y CB -0.026 38.468 38.460 0.057 0.000 0.919 101 Y HN 0.793 nan 8.280 nan 0.000 0.497 102 D N -0.137 120.383 120.400 0.200 0.000 2.265 102 D HA -0.158 4.511 4.640 0.050 0.000 0.208 102 D C 1.649 177.969 176.300 0.035 0.000 0.977 102 D CA 1.394 55.449 54.000 0.091 0.000 0.871 102 D CB -0.205 40.687 40.800 0.153 0.000 0.925 102 D HN 0.569 nan 8.370 nan 0.000 0.485 103 E N 0.296 120.527 120.200 0.052 0.000 2.481 103 E HA -0.036 4.344 4.350 0.050 0.000 0.195 103 E C 2.026 178.656 176.600 0.051 0.000 1.047 103 E CA 0.239 56.671 56.400 0.054 0.000 0.867 103 E CB 0.619 30.359 29.700 0.066 0.000 0.858 103 E HN 0.403 nan 8.360 nan 0.000 0.513 104 V N -4.581 115.341 119.914 0.013 0.000 3.193 104 V HA 0.109 4.258 4.120 0.050 0.000 0.237 104 V C 2.023 178.097 176.094 -0.034 0.000 1.447 104 V CA -0.081 62.236 62.300 0.029 0.000 1.227 104 V CB -0.154 31.711 31.823 0.072 0.000 1.040 104 V HN -0.060 nan 8.190 nan 0.000 0.458 105 V N 1.850 121.667 119.914 -0.161 0.000 2.358 105 V HA -0.198 3.952 4.120 0.050 0.000 0.246 105 V C 2.798 178.822 176.094 -0.116 0.000 1.047 105 V CA 3.067 65.231 62.300 -0.225 0.000 1.035 105 V CB -1.104 30.370 31.823 -0.580 0.000 0.658 105 V HN 0.656 nan 8.190 nan 0.000 0.452 106 T N 1.097 115.599 114.554 -0.085 0.000 2.635 106 T HA -0.128 4.252 4.350 0.050 0.000 0.267 106 T C 0.127 174.830 174.700 0.005 0.000 1.040 106 T CA 2.229 64.316 62.100 -0.021 0.000 1.156 106 T CB -1.353 67.518 68.868 0.006 0.000 0.863 106 T HN 0.517 nan 8.240 nan 0.000 0.430 107 P HA 0.054 nan 4.420 nan 0.000 0.219 107 P C 1.427 178.756 177.300 0.048 0.000 1.150 107 P CA 1.254 64.377 63.100 0.039 0.000 0.814 107 P CB -0.150 31.581 31.700 0.051 0.000 0.787 108 A N 0.526 123.368 122.820 0.036 0.000 1.883 108 A HA -0.165 4.185 4.320 0.050 0.000 0.217 108 A C 2.388 179.999 177.584 0.045 0.000 1.186 108 A CA 1.578 53.642 52.037 0.044 0.000 0.624 108 A CB -1.557 17.453 19.000 0.018 0.000 0.822 108 A HN 0.124 nan 8.150 nan 0.000 0.444 109 I N -0.509 120.073 120.570 0.020 0.000 2.202 109 I HA -0.174 4.026 4.170 0.050 0.000 0.242 109 I C 2.742 178.870 176.117 0.019 0.000 1.091 109 I CA 1.048 62.358 61.300 0.016 0.000 1.368 109 I CB -0.763 37.241 38.000 0.006 0.000 1.058 109 I HN 0.405 nan 8.210 nan 0.000 0.410 110 G N 0.713 109.529 108.800 0.027 0.000 2.446 110 G HA2 -0.224 3.766 3.960 0.050 0.000 0.217 110 G HA3 -0.224 3.766 3.960 0.050 0.000 0.217 110 G C 1.723 176.649 174.900 0.044 0.000 1.168 110 G CA 0.913 46.031 45.100 0.029 0.000 0.771 110 G HN 0.496 nan 8.290 nan 0.000 0.551 111 G N -0.095 108.756 108.800 0.086 0.000 2.422 111 G HA2 -0.113 3.877 3.960 0.050 0.000 0.218 111 G HA3 -0.113 3.877 3.960 0.050 0.000 0.218 111 G C 1.839 176.824 174.900 0.141 0.000 1.146 111 G CA 1.744 46.937 45.100 0.155 0.000 0.769 111 G HN 0.403 nan 8.290 nan 0.000 0.547 112 T N 1.351 115.971 114.554 0.111 0.000 2.737 112 T HA -0.014 4.365 4.350 0.050 0.000 0.265 112 T C 2.426 177.006 174.700 -0.199 0.000 1.038 112 T CA 0.884 62.999 62.100 0.025 0.000 1.144 112 T CB -0.197 68.698 68.868 0.044 0.000 0.866 112 T HN 0.164 nan 8.240 nan 0.000 0.434 113 L N 1.132 122.251 121.223 -0.173 0.000 2.093 113 L HA -0.058 4.312 4.340 0.050 0.000 0.208 113 L C 2.614 179.320 176.870 -0.274 0.000 1.085 113 L CA 0.849 55.512 54.840 -0.295 0.000 0.755 113 L CB -0.611 41.353 42.059 -0.159 0.000 0.904 113 L HN 0.205 nan 8.230 nan 0.000 0.435 114 N N 0.505 119.134 118.700 -0.118 0.000 2.104 114 N HA -0.184 4.586 4.740 0.050 0.000 0.190 114 N C 1.785 177.266 175.510 -0.048 0.000 1.024 114 N CA 1.666 54.705 53.050 -0.018 0.000 0.853 114 N CB -0.055 38.496 38.487 0.107 0.000 1.008 114 N HN 0.311 nan 8.380 nan 0.000 0.424 115 A N 0.220 122.894 122.820 -0.244 0.000 1.898 115 A HA -0.001 4.349 4.320 0.050 0.000 0.216 115 A C 2.355 179.780 177.584 -0.265 0.000 1.181 115 A CA 0.862 52.613 52.037 -0.477 0.000 0.620 115 A CB -0.708 17.726 19.000 -0.944 0.000 0.819 115 A HN 0.328 nan 8.150 nan 0.000 0.442 116 L N -0.951 120.000 121.223 -0.454 0.000 2.083 116 L HA -0.186 4.184 4.340 0.050 0.000 0.209 116 L C 2.857 179.514 176.870 -0.356 0.000 1.083 116 L CA 1.365 55.810 54.840 -0.660 0.000 0.752 116 L CB -0.433 40.966 42.059 -1.101 0.000 0.899 116 L HN 0.342 nan 8.230 nan 0.000 0.433 117 R N -0.241 120.063 120.500 -0.326 0.000 2.081 117 R HA -0.140 4.230 4.340 0.050 0.000 0.235 117 R C 2.457 178.790 176.300 0.055 0.000 1.131 117 R CA 1.329 57.412 56.100 -0.029 0.000 0.960 117 R CB -0.529 29.770 30.300 -0.001 0.000 0.856 117 R HN 0.364 nan 8.270 nan 0.000 0.436 118 A N 1.327 124.153 122.820 0.009 0.000 1.883 118 A HA -0.175 4.175 4.320 0.050 0.000 0.217 118 A C 2.383 179.983 177.584 0.027 0.000 1.186 118 A CA 1.898 53.958 52.037 0.039 0.000 0.624 118 A CB -0.723 18.310 19.000 0.056 0.000 0.822 118 A HN 0.421 nan 8.150 nan 0.000 0.444 119 A N -0.307 122.498 122.820 -0.025 0.000 1.933 119 A HA 0.173 4.522 4.320 0.050 0.000 0.218 119 A C 2.503 180.182 177.584 0.159 0.000 1.175 119 A CA 2.070 54.065 52.037 -0.071 0.000 0.628 119 A CB -1.008 17.774 19.000 -0.364 0.000 0.814 119 A HN 1.106 nan 8.150 nan 0.000 0.444 120 A N -0.203 122.841 122.820 0.373 0.000 1.908 120 A HA 0.161 4.511 4.320 0.050 0.000 0.218 120 A C 2.280 180.018 177.584 0.257 0.000 1.181 120 A CA 1.949 54.277 52.037 0.485 0.000 0.627 120 A CB -0.802 18.491 19.000 0.489 0.000 0.818 120 A HN 1.141 nan 8.150 nan 0.000 0.445 121 A N -1.185 121.739 122.820 0.173 0.000 2.251 121 A HA 0.332 4.682 4.320 0.050 0.000 0.209 121 A C 0.699 178.329 177.584 0.077 0.000 1.187 121 A CA 0.852 52.954 52.037 0.109 0.000 0.823 121 A CB -0.350 18.703 19.000 0.088 0.000 0.846 121 A HN 0.254 nan 8.150 nan 0.000 0.486 122 T N 1.286 115.888 114.554 0.080 0.000 3.053 122 T HA 0.347 4.727 4.350 0.050 0.000 0.363 122 T C -2.131 172.589 174.700 0.033 0.000 1.239 122 T CA -1.012 61.111 62.100 0.039 0.000 1.071 122 T CB 1.425 70.302 68.868 0.015 0.000 1.089 122 T HN 0.019 nan 8.240 nan 0.000 0.527 123 P HA -0.216 nan 4.420 nan 0.000 0.218 123 P C 1.839 179.108 177.300 -0.052 0.000 1.150 123 P CA 1.159 64.229 63.100 -0.050 0.000 0.841 123 P CB 0.085 31.746 31.700 -0.064 0.000 0.784 124 S N -1.742 113.941 115.700 -0.028 0.000 2.419 124 S HA -0.063 4.437 4.470 0.050 0.000 0.233 124 S C 0.953 175.543 174.600 -0.016 0.000 1.016 124 S CA 0.475 58.660 58.200 -0.025 0.000 0.974 124 S CB -1.381 61.805 63.200 -0.023 0.000 0.786 124 S HN -0.077 nan 8.310 nan 0.000 0.492 125 V N 2.890 122.799 119.914 -0.008 0.000 2.421 125 V HA 0.178 4.327 4.120 0.050 0.000 0.271 125 V C 1.024 177.161 176.094 0.072 0.000 1.031 125 V CA 0.112 62.404 62.300 -0.015 0.000 1.032 125 V CB 0.601 32.378 31.823 -0.075 0.000 1.009 125 V HN 0.424 nan 8.190 nan 0.000 0.477 126 K N 3.522 123.960 120.400 0.064 0.000 2.276 126 K HA 0.258 4.608 4.320 0.050 0.000 0.198 126 K C 0.623 177.328 176.600 0.175 0.000 1.052 126 K CA 0.171 56.541 56.287 0.139 0.000 0.984 126 K CB 0.424 32.976 32.500 0.087 0.000 0.836 126 K HN 0.382 nan 8.250 nan 0.000 0.490 127 R N 0.213 120.760 120.500 0.079 0.000 2.686 127 R HA 0.341 4.710 4.340 0.050 0.000 0.283 127 R C -1.618 174.688 176.300 0.010 0.000 0.978 127 R CA -0.686 55.466 56.100 0.087 0.000 0.897 127 R CB 1.474 31.784 30.300 0.017 0.000 1.192 127 R HN -0.073 nan 8.270 nan 0.000 0.457 128 F N 1.947 121.834 119.950 -0.105 0.000 2.536 128 F HA 0.438 4.992 4.527 0.044 0.000 0.322 128 F C -1.186 174.548 175.800 -0.110 0.000 1.144 128 F CA -0.944 56.916 58.000 -0.232 0.000 0.924 128 F CB 1.557 40.261 39.000 -0.493 0.000 1.181 128 F HN 0.135 nan 8.300 nan 0.000 0.438 129 V N 8.277 128.154 119.914 -0.063 0.000 2.448 129 V HA 0.613 4.763 4.120 0.050 0.000 0.295 129 V C -1.710 174.422 176.094 0.063 0.000 1.025 129 V CA -0.698 61.629 62.300 0.046 0.000 0.859 129 V CB 1.529 33.343 31.823 -0.016 0.000 0.988 129 V HN 0.738 nan 8.190 nan 0.000 0.431 130 L N 6.367 127.693 121.223 0.171 0.000 2.282 130 L HA 0.628 4.998 4.340 0.050 0.000 0.288 130 L C 0.341 177.268 176.870 0.096 0.000 1.033 130 L CA 0.558 55.511 54.840 0.188 0.000 0.807 130 L CB 1.807 43.962 42.059 0.160 0.000 1.209 130 L HN 0.739 nan 8.230 nan 0.000 0.423 131 T N 4.080 118.703 114.554 0.114 0.000 2.723 131 T HA 0.299 4.679 4.350 0.050 0.000 0.297 131 T C 0.361 175.108 174.700 0.078 0.000 0.925 131 T CA 0.022 62.202 62.100 0.134 0.000 1.030 131 T CB 0.773 69.739 68.868 0.165 0.000 0.905 131 T HN 0.764 nan 8.240 nan 0.000 0.502 132 S N 2.679 118.420 115.700 0.068 0.000 3.339 132 S HA 0.831 5.331 4.470 0.050 0.000 0.221 132 S C -0.009 174.637 174.600 0.078 0.000 1.059 132 S CA -0.437 57.807 58.200 0.074 0.000 1.365 132 S CB 1.056 64.310 63.200 0.091 0.000 1.065 132 S HN 0.700 nan 8.310 nan 0.000 0.618 133 S N -1.086 114.662 115.700 0.080 0.000 2.578 133 S HA 0.324 4.824 4.470 0.050 0.000 0.272 133 S C 0.495 175.168 174.600 0.121 0.000 1.145 133 S CA 0.290 58.552 58.200 0.104 0.000 0.835 133 S CB 0.603 63.886 63.200 0.138 0.000 1.104 133 S HN 0.889 nan 8.310 nan 0.000 0.458 134 T N 0.583 115.221 114.554 0.139 0.000 2.977 134 T HA -0.076 4.304 4.350 0.050 0.000 0.271 134 T C 1.956 176.771 174.700 0.191 0.000 1.105 134 T CA 1.681 63.899 62.100 0.197 0.000 1.116 134 T CB -1.141 67.795 68.868 0.114 0.000 0.878 134 T HN 1.248 nan 8.240 nan 0.000 0.509 135 V N 0.913 120.922 119.914 0.160 0.000 3.078 135 V HA -0.042 4.108 4.120 0.050 0.000 0.265 135 V C 2.513 178.681 176.094 0.123 0.000 1.122 135 V CA 1.369 63.749 62.300 0.134 0.000 1.141 135 V CB -1.388 30.514 31.823 0.132 0.000 0.735 135 V HN 0.650 nan 8.190 nan 0.000 0.498 136 S N 0.257 116.033 115.700 0.126 0.000 2.561 136 S HA 0.324 4.824 4.470 0.050 0.000 0.225 136 S C 1.671 176.349 174.600 0.131 0.000 0.977 136 S CA 0.789 59.096 58.200 0.178 0.000 0.926 136 S CB 0.174 63.490 63.200 0.194 0.000 0.769 136 S HN 0.976 nan 8.310 nan 0.000 0.533 137 A N 1.136 124.012 122.820 0.094 0.000 1.999 137 A HA 0.727 5.077 4.320 0.050 0.000 0.200 137 A C 0.593 178.219 177.584 0.069 0.000 1.363 137 A CA 0.472 52.528 52.037 0.032 0.000 0.844 137 A CB 0.070 19.116 19.000 0.076 0.000 0.954 137 A HN 1.028 nan 8.150 nan 0.000 0.481 138 L N -3.104 118.179 121.223 0.101 0.000 2.947 138 L HA 0.571 4.941 4.340 0.050 0.000 0.267 138 L C -2.126 174.799 176.870 0.092 0.000 1.004 138 L CA -1.152 53.746 54.840 0.098 0.000 0.937 138 L CB 1.049 43.122 42.059 0.024 0.000 1.496 138 L HN -0.073 nan 8.230 nan 0.000 0.409 139 I N 2.882 123.493 120.570 0.069 0.000 2.336 139 I HA 0.441 4.641 4.170 0.050 0.000 0.292 139 I C -1.950 174.181 176.117 0.023 0.000 0.991 139 I CA -2.014 59.263 61.300 -0.038 0.000 1.227 139 I CB 1.154 38.976 38.000 -0.296 0.000 1.366 139 I HN 0.568 nan 8.210 nan 0.000 0.466 140 P HA 0.111 nan 4.420 nan 0.000 0.268 140 P C -0.729 176.585 177.300 0.023 0.000 1.205 140 P CA -0.295 62.827 63.100 0.038 0.000 0.771 140 P CB 1.102 32.830 31.700 0.046 0.000 0.858 141 K N 3.875 124.289 120.400 0.023 0.000 2.640 141 K HA 0.357 4.706 4.320 0.050 0.000 0.245 141 K C -2.522 174.080 176.600 0.004 0.000 0.962 141 K CA -2.143 54.159 56.287 0.024 0.000 0.896 141 K CB 1.673 34.202 32.500 0.047 0.000 1.147 141 K HN 0.305 nan 8.250 nan 0.000 0.445 142 P HA 0.092 nan 4.420 nan 0.000 0.272 142 P C -0.817 176.475 177.300 -0.014 0.000 1.223 142 P CA 0.062 63.145 63.100 -0.028 0.000 0.784 142 P CB 0.496 32.168 31.700 -0.046 0.000 0.923 143 N N -1.936 116.752 118.700 -0.019 0.000 2.753 143 N HA -0.116 4.654 4.740 0.050 0.000 0.251 143 N C -0.530 174.977 175.510 -0.004 0.000 1.097 143 N CA 0.718 53.761 53.050 -0.012 0.000 0.786 143 N CB -2.010 36.472 38.487 -0.009 0.000 1.137 143 N HN 0.225 nan 8.380 nan 0.000 0.566 144 V N 0.929 120.842 119.914 -0.002 0.000 2.398 144 V HA 0.236 4.386 4.120 0.050 0.000 0.286 144 V C 0.748 176.842 176.094 -0.001 0.000 1.026 144 V CA -0.640 61.661 62.300 0.002 0.000 0.868 144 V CB 2.041 33.870 31.823 0.009 0.000 0.982 144 V HN 0.053 nan 8.190 nan 0.000 0.443 145 E N 2.550 122.750 120.200 -0.001 0.000 2.314 145 E HA 0.545 4.925 4.350 0.050 0.000 0.262 145 E C 1.090 177.689 176.600 -0.002 0.000 1.093 145 E CA 0.175 56.574 56.400 -0.002 0.000 0.908 145 E CB 1.062 30.760 29.700 -0.003 0.000 1.091 145 E HN 0.989 nan 8.360 nan 0.000 0.425 146 G N 1.089 109.888 108.800 -0.002 0.000 2.148 146 G HA2 -0.274 3.715 3.960 0.050 0.000 0.254 146 G HA3 -0.274 3.715 3.960 0.050 0.000 0.254 146 G C 0.086 174.991 174.900 0.007 0.000 0.981 146 G CA -0.091 45.010 45.100 0.001 0.000 0.670 146 G HN 0.408 nan 8.290 nan 0.000 0.528 147 I N 0.658 121.224 120.570 -0.007 0.000 2.301 147 I HA 0.432 4.632 4.170 0.050 0.000 0.292 147 I C -0.148 175.946 176.117 -0.038 0.000 1.046 147 I CA -0.949 60.325 61.300 -0.042 0.000 1.282 147 I CB 0.779 38.728 38.000 -0.084 0.000 1.409 147 I HN 0.128 nan 8.210 nan 0.000 0.484 148 Y N 8.042 128.227 120.300 -0.192 0.000 2.326 148 Y HA 0.469 5.050 4.550 0.051 0.000 0.329 148 Y C -1.392 174.337 175.900 -0.284 0.000 0.973 148 Y CA -1.271 56.692 58.100 -0.229 0.000 1.162 148 Y CB 1.039 39.422 38.460 -0.128 0.000 1.147 148 Y HN 0.271 nan 8.280 nan 0.000 0.456 149 L N 7.259 127.934 121.223 -0.914 0.000 2.257 149 L HA 0.338 4.708 4.340 0.050 0.000 0.290 149 L C -0.297 176.079 176.870 -0.824 0.000 1.044 149 L CA -0.432 53.889 54.840 -0.866 0.000 0.810 149 L CB 0.412 41.784 42.059 -1.145 0.000 1.193 149 L HN 0.775 nan 8.230 nan 0.000 0.425 150 D N 0.927 121.018 120.400 -0.514 0.000 2.650 150 D HA 0.218 4.888 4.640 0.050 0.000 0.255 150 D C 0.446 176.722 176.300 -0.040 0.000 1.135 150 D CA -0.651 53.201 54.000 -0.247 0.000 1.099 150 D CB 0.698 41.346 40.800 -0.254 0.000 1.273 150 D HN 0.374 nan 8.370 nan 0.000 0.628 151 E N -0.972 119.184 120.200 -0.073 0.000 2.515 151 E HA -0.068 4.312 4.350 0.050 0.000 0.201 151 E C 0.716 177.176 176.600 -0.235 0.000 1.071 151 E CA 0.637 56.918 56.400 -0.199 0.000 0.880 151 E CB -0.039 29.545 29.700 -0.193 0.000 0.828 151 E HN 0.322 nan 8.360 nan 0.000 0.540 152 K N 0.241 120.550 120.400 -0.152 0.000 2.358 152 K HA 0.162 4.512 4.320 0.050 0.000 0.200 152 K C -0.012 176.530 176.600 -0.096 0.000 1.030 152 K CA -0.104 56.153 56.287 -0.051 0.000 1.097 152 K CB 0.991 33.503 32.500 0.020 0.000 0.862 152 K HN -0.136 nan 8.250 nan 0.000 0.534 153 S N 1.118 116.653 115.700 -0.276 0.000 2.474 153 S HA 0.247 4.746 4.470 0.050 0.000 0.276 153 S C -0.970 173.354 174.600 -0.460 0.000 1.227 153 S CA -0.421 57.637 58.200 -0.236 0.000 1.050 153 S CB 0.239 63.312 63.200 -0.212 0.000 0.939 153 S HN 0.165 nan 8.310 nan 0.000 0.490 154 W N 1.840 123.168 121.300 0.047 0.000 2.819 154 W HA 0.375 5.065 4.660 0.050 0.000 0.337 154 W C 0.293 176.863 176.519 0.084 0.000 1.077 154 W CA -0.816 56.572 57.345 0.073 0.000 1.226 154 W CB 0.876 30.373 29.460 0.061 0.000 1.419 154 W HN 0.409 nan 8.180 nan 0.000 0.502 155 N N 3.206 122.127 118.700 0.369 0.000 2.971 155 N HA 0.072 4.842 4.740 0.050 0.000 0.294 155 N C 0.768 176.448 175.510 0.283 0.000 1.210 155 N CA 0.277 53.500 53.050 0.288 0.000 1.157 155 N CB 0.046 38.698 38.487 0.274 0.000 1.450 155 N HN 0.524 nan 8.380 nan 0.000 0.527 156 L N 0.159 121.523 121.223 0.235 0.000 2.093 156 L HA -0.112 4.258 4.340 0.050 0.000 0.208 156 L C 2.173 179.124 176.870 0.135 0.000 1.085 156 L CA 0.917 55.857 54.840 0.168 0.000 0.755 156 L CB -0.254 41.879 42.059 0.124 0.000 0.904 156 L HN 0.484 nan 8.230 nan 0.000 0.435 157 E N 0.701 120.985 120.200 0.139 0.000 2.097 157 E HA -0.287 4.093 4.350 0.050 0.000 0.196 157 E C 2.284 178.912 176.600 0.048 0.000 1.000 157 E CA 1.947 58.381 56.400 0.057 0.000 0.804 157 E CB 0.053 29.812 29.700 0.098 0.000 0.740 157 E HN 0.555 nan 8.360 nan 0.000 0.454 158 S N 0.604 116.497 115.700 0.322 0.000 2.359 158 S HA -0.205 4.295 4.470 0.050 0.000 0.224 158 S C 2.090 176.866 174.600 0.293 0.000 1.035 158 S CA 1.436 59.934 58.200 0.497 0.000 1.018 158 S CB -0.768 62.745 63.200 0.523 0.000 0.876 158 S HN 0.369 nan 8.310 nan 0.000 0.448 159 I N 2.370 123.080 120.570 0.233 0.000 2.194 159 I HA -0.220 3.980 4.170 0.050 0.000 0.246 159 I C 2.661 178.814 176.117 0.059 0.000 1.093 159 I CA 2.084 63.512 61.300 0.213 0.000 1.355 159 I CB -0.616 37.483 38.000 0.164 0.000 1.046 159 I HN 0.396 nan 8.210 nan 0.000 0.413 160 D N 0.928 121.323 120.400 -0.009 0.000 2.085 160 D HA -0.159 4.511 4.640 0.050 0.000 0.199 160 D C 2.191 178.405 176.300 -0.143 0.000 0.981 160 D CA 1.432 55.375 54.000 -0.095 0.000 0.834 160 D CB 0.062 40.805 40.800 -0.096 0.000 0.992 160 D HN 0.077 nan 8.370 nan 0.000 0.457 161 K N 0.048 120.318 120.400 -0.217 0.000 2.103 161 K HA -0.102 4.248 4.320 0.050 0.000 0.207 161 K C 2.160 178.684 176.600 -0.127 0.000 1.048 161 K CA 1.044 57.133 56.287 -0.330 0.000 0.930 161 K CB -0.234 31.741 32.500 -0.875 0.000 0.716 161 K HN 0.166 nan 8.250 nan 0.000 0.444 162 A N 1.694 124.549 122.820 0.060 0.000 2.084 162 A HA -0.223 4.127 4.320 0.050 0.000 0.221 162 A C 1.702 179.355 177.584 0.115 0.000 1.161 162 A CA 1.640 53.822 52.037 0.242 0.000 0.653 162 A CB -0.206 19.082 19.000 0.480 0.000 0.802 162 A HN 0.287 nan 8.150 nan 0.000 0.457 163 K N -1.515 118.823 120.400 -0.104 0.000 2.262 163 K HA 0.004 4.354 4.320 0.050 0.000 0.200 163 K C 2.161 178.696 176.600 -0.109 0.000 1.058 163 K CA 1.143 57.311 56.287 -0.198 0.000 0.974 163 K CB -0.196 32.067 32.500 -0.394 0.000 0.910 163 K HN 0.552 nan 8.250 nan 0.000 0.484 164 T N 0.264 114.751 114.554 -0.113 0.000 2.896 164 T HA 0.070 4.450 4.350 0.050 0.000 0.263 164 T C 1.046 175.706 174.700 -0.067 0.000 1.050 164 T CA 0.138 62.183 62.100 -0.092 0.000 1.140 164 T CB -0.422 68.381 68.868 -0.109 0.000 0.877 164 T HN -0.071 nan 8.240 nan 0.000 0.457 165 L N 2.411 123.593 121.223 -0.068 0.000 2.483 165 L HA 0.257 4.627 4.340 0.050 0.000 0.276 165 L C -2.134 174.736 176.870 0.000 0.000 1.213 165 L CA -1.919 52.899 54.840 -0.036 0.000 0.843 165 L CB -0.146 41.901 42.059 -0.020 0.000 1.107 165 L HN 0.086 nan 8.230 nan 0.000 0.487 166 P HA -0.033 nan 4.420 nan 0.000 0.268 166 P C 0.341 177.658 177.300 0.028 0.000 1.205 166 P CA -0.075 63.033 63.100 0.013 0.000 0.771 166 P CB 0.530 32.237 31.700 0.011 0.000 0.858 167 E N 1.178 121.393 120.200 0.025 0.000 2.267 167 E HA -0.161 4.219 4.350 0.050 0.000 0.197 167 E C 0.521 177.136 176.600 0.025 0.000 0.998 167 E CA 1.126 57.544 56.400 0.030 0.000 0.830 167 E CB 0.010 29.723 29.700 0.022 0.000 0.751 167 E HN 0.307 nan 8.360 nan 0.000 0.491 168 S N 0.595 116.307 115.700 0.021 0.000 2.577 168 S HA 0.004 4.503 4.470 0.050 0.000 0.219 168 S C -0.049 174.566 174.600 0.025 0.000 0.962 168 S CA -0.372 57.838 58.200 0.017 0.000 0.921 168 S CB 0.197 63.403 63.200 0.010 0.000 0.789 168 S HN 0.293 nan 8.310 nan 0.000 0.497 169 D N 3.176 123.600 120.400 0.039 0.000 2.488 169 D HA 0.010 4.680 4.640 0.050 0.000 0.238 169 D C -1.333 175.005 176.300 0.063 0.000 1.138 169 D CA -1.197 52.836 54.000 0.054 0.000 0.873 169 D CB 1.276 42.119 40.800 0.073 0.000 1.183 169 D HN 0.080 nan 8.370 nan 0.000 0.458 170 P HA -0.139 nan 4.420 nan 0.000 0.221 170 P C 0.462 177.800 177.300 0.065 0.000 1.145 170 P CA 1.145 64.272 63.100 0.044 0.000 0.795 170 P CB 0.350 32.069 31.700 0.032 0.000 0.775 171 Q N -1.130 118.749 119.800 0.131 0.000 2.179 171 Q HA 0.097 4.467 4.340 0.050 0.000 0.213 171 Q C 1.750 177.932 176.000 0.302 0.000 0.833 171 Q CA -0.257 55.657 55.803 0.186 0.000 0.990 171 Q CB 0.415 29.334 28.738 0.300 0.000 1.132 171 Q HN -0.008 nan 8.270 nan 0.000 0.493 172 K N 1.645 122.178 120.400 0.223 0.000 1.991 172 K HA -0.178 4.172 4.320 0.050 0.000 0.212 172 K C 2.109 178.840 176.600 0.218 0.000 1.049 172 K CA 2.420 58.847 56.287 0.232 0.000 0.932 172 K CB -0.382 32.197 32.500 0.132 0.000 0.717 172 K HN 0.192 nan 8.250 nan 0.000 0.441 173 S N 0.861 116.635 115.700 0.123 0.000 2.383 173 S HA -0.208 4.291 4.470 0.050 0.000 0.229 173 S C 2.097 176.778 174.600 0.135 0.000 1.030 173 S CA 1.376 59.636 58.200 0.101 0.000 1.002 173 S CB -0.888 62.327 63.200 0.025 0.000 0.829 173 S HN 0.443 nan 8.310 nan 0.000 0.467 174 L N -0.271 120.992 121.223 0.067 0.000 1.970 174 L HA -0.093 4.276 4.340 0.050 0.000 0.212 174 L C 2.501 179.398 176.870 0.045 0.000 1.071 174 L CA 2.021 56.850 54.840 -0.017 0.000 0.751 174 L CB -0.496 41.429 42.059 -0.224 0.000 0.889 174 L HN 0.413 nan 8.230 nan 0.000 0.432 175 W N -0.733 120.667 121.300 0.167 0.000 2.363 175 W HA -0.155 4.534 4.660 0.048 0.000 0.296 175 W C 2.444 179.074 176.519 0.184 0.000 1.212 175 W CA 0.988 58.431 57.345 0.164 0.000 1.260 175 W CB -0.603 28.933 29.460 0.126 0.000 1.131 175 W HN -0.020 nan 8.180 nan 0.000 0.530 176 V N -0.188 119.961 119.914 0.392 0.000 2.343 176 V HA -0.349 3.800 4.120 0.050 0.000 0.247 176 V C 1.856 178.091 176.094 0.235 0.000 1.051 176 V CA 2.097 64.577 62.300 0.301 0.000 1.036 176 V CB -1.162 30.803 31.823 0.237 0.000 0.654 176 V HN 0.329 nan 8.190 nan 0.000 0.451 177 Y N 1.456 121.834 120.300 0.130 0.000 2.200 177 Y HA -0.158 4.422 4.550 0.050 0.000 0.290 177 Y C 2.353 178.323 175.900 0.116 0.000 1.137 177 Y CA 1.651 59.814 58.100 0.106 0.000 1.163 177 Y CB -0.467 38.049 38.460 0.094 0.000 0.988 177 Y HN 0.132 nan 8.280 nan 0.000 0.518 178 A N 0.959 123.800 122.820 0.035 0.000 1.933 178 A HA -0.123 4.227 4.320 0.050 0.000 0.218 178 A C 2.404 180.008 177.584 0.034 0.000 1.175 178 A CA 1.889 53.902 52.037 -0.040 0.000 0.628 178 A CB -1.505 17.564 19.000 0.115 0.000 0.814 178 A HN 0.669 nan 8.150 nan 0.000 0.444 179 A N 0.298 123.207 122.820 0.148 0.000 1.898 179 A HA -0.080 4.270 4.320 0.050 0.000 0.216 179 A C 2.528 180.137 177.584 0.041 0.000 1.181 179 A CA 2.293 54.432 52.037 0.171 0.000 0.620 179 A CB -0.991 18.191 19.000 0.303 0.000 0.819 179 A HN 1.021 nan 8.150 nan 0.000 0.442 180 S N -0.328 115.346 115.700 -0.044 0.000 2.368 180 S HA -0.177 4.323 4.470 0.050 0.000 0.225 180 S C 1.911 176.472 174.600 -0.066 0.000 1.030 180 S CA 1.459 59.610 58.200 -0.081 0.000 0.999 180 S CB -0.256 62.906 63.200 -0.064 0.000 0.844 180 S HN 0.413 nan 8.310 nan 0.000 0.459 181 K N 1.103 121.418 120.400 -0.142 0.000 2.062 181 K HA 0.060 4.409 4.320 0.050 0.000 0.205 181 K C 2.427 179.068 176.600 0.069 0.000 1.051 181 K CA 1.580 57.813 56.287 -0.091 0.000 0.941 181 K CB -1.359 31.000 32.500 -0.235 0.000 0.719 181 K HN 0.511 nan 8.250 nan 0.000 0.440 182 T N 1.999 116.621 114.554 0.114 0.000 2.674 182 T HA -0.106 4.274 4.350 0.050 0.000 0.265 182 T C 1.657 176.475 174.700 0.197 0.000 1.039 182 T CA 1.199 63.460 62.100 0.268 0.000 1.150 182 T CB -0.041 68.995 68.868 0.280 0.000 0.864 182 T HN 0.220 nan 8.240 nan 0.000 0.427 183 E N 1.214 121.475 120.200 0.102 0.000 2.110 183 E HA -0.054 4.326 4.350 0.050 0.000 0.193 183 E C 2.574 179.199 176.600 0.042 0.000 0.988 183 E CA 1.115 57.544 56.400 0.050 0.000 0.804 183 E CB -0.448 29.268 29.700 0.027 0.000 0.745 183 E HN 0.507 nan 8.360 nan 0.000 0.458 184 A N 1.406 124.256 122.820 0.050 0.000 1.877 184 A HA -0.221 4.128 4.320 0.050 0.000 0.216 184 A C 2.130 179.751 177.584 0.062 0.000 1.186 184 A CA 1.679 53.743 52.037 0.045 0.000 0.620 184 A CB -0.454 18.574 19.000 0.046 0.000 0.822 184 A HN 0.244 nan 8.150 nan 0.000 0.443 185 E N -0.335 119.953 120.200 0.145 0.000 2.072 185 E HA -0.113 4.266 4.350 0.050 0.000 0.191 185 E C 1.986 178.734 176.600 0.246 0.000 0.985 185 E CA 0.776 57.308 56.400 0.221 0.000 0.801 185 E CB -0.164 29.821 29.700 0.475 0.000 0.750 185 E HN 0.624 nan 8.360 nan 0.000 0.452 186 L N 0.408 121.709 121.223 0.129 0.000 2.042 186 L HA -0.207 4.163 4.340 0.050 0.000 0.210 186 L C 2.637 179.521 176.870 0.022 0.000 1.076 186 L CA 1.195 55.984 54.840 -0.084 0.000 0.749 186 L CB -0.451 41.431 42.059 -0.294 0.000 0.893 186 L HN 0.198 nan 8.230 nan 0.000 0.432 187 A N -0.167 122.662 122.820 0.015 0.000 1.933 187 A HA -0.186 4.163 4.320 0.050 0.000 0.218 187 A C 2.517 180.115 177.584 0.024 0.000 1.175 187 A CA 1.736 53.786 52.037 0.022 0.000 0.628 187 A CB -0.668 18.337 19.000 0.009 0.000 0.814 187 A HN 0.427 nan 8.150 nan 0.000 0.444 188 A N -1.147 121.637 122.820 -0.059 0.000 1.877 188 A HA -0.158 4.191 4.320 0.050 0.000 0.216 188 A C 2.020 179.523 177.584 -0.135 0.000 1.186 188 A CA 1.374 53.290 52.037 -0.201 0.000 0.620 188 A CB -0.952 17.813 19.000 -0.392 0.000 0.822 188 A HN 0.759 nan 8.150 nan 0.000 0.443 189 W N -0.136 121.203 121.300 0.064 0.000 2.388 189 W HA -0.053 4.642 4.660 0.057 0.000 0.294 189 W C 2.346 178.881 176.519 0.027 0.000 1.212 189 W CA 1.262 58.641 57.345 0.057 0.000 1.271 189 W CB 0.034 29.536 29.460 0.069 0.000 1.126 189 W HN 0.275 nan 8.180 nan 0.000 0.535 190 K N 0.113 120.643 120.400 0.216 0.000 2.097 190 K HA -0.175 4.174 4.320 0.050 0.000 0.206 190 K C 1.023 177.679 176.600 0.093 0.000 1.049 190 K CA 0.590 56.943 56.287 0.111 0.000 0.933 190 K CB -0.472 32.065 32.500 0.061 0.000 0.717 190 K HN -0.015 nan 8.250 nan 0.000 0.442 194 E N -0.106 120.011 120.200 -0.138 0.000 2.318 194 E HA 0.159 4.538 4.350 0.050 0.000 0.193 194 E C 0.882 177.336 176.600 -0.244 0.000 0.998 194 E CA 0.447 56.753 56.400 -0.158 0.000 0.859 194 E CB 0.221 29.850 29.700 -0.119 0.000 0.812 194 E HN 0.216 nan 8.360 nan 0.000 0.492 195 N N 0.694 119.144 118.700 -0.416 0.000 2.250 195 N HA 0.038 4.808 4.740 0.050 0.000 0.190 195 N C -0.617 174.652 175.510 -0.402 0.000 1.116 195 N CA 0.144 52.894 53.050 -0.502 0.000 0.881 195 N CB 0.585 38.489 38.487 -0.971 0.000 1.006 195 N HN -0.032 nan 8.380 nan 0.000 0.491 196 K N 1.901 122.092 120.400 -0.349 0.000 4.430 196 K HA -0.143 4.207 4.320 0.050 0.000 0.283 196 K C -2.264 174.170 176.600 -0.276 0.000 0.845 196 K CA 0.165 56.292 56.287 -0.268 0.000 0.819 196 K CB -0.975 31.416 32.500 -0.183 0.000 1.735 196 K HN 0.352 nan 8.250 nan 0.000 0.429 197 P HA 0.004 nan 4.420 nan 0.000 0.276 197 P C 0.405 177.538 177.300 -0.279 0.000 1.261 197 P CA -0.299 62.612 63.100 -0.314 0.000 0.800 197 P CB 0.570 31.975 31.700 -0.491 0.000 1.066 198 H N -0.029 118.945 119.070 -0.160 0.000 2.546 198 H HA 0.026 4.610 4.556 0.047 0.000 0.277 198 H C 0.417 175.745 175.328 0.000 0.000 1.004 198 H CA 0.252 56.268 56.048 -0.053 0.000 1.231 198 H CB -0.207 29.577 29.762 0.037 0.000 1.382 198 H HN 0.339 nan 8.280 nan 0.000 0.580 199 F N -0.255 119.808 119.950 0.188 0.000 2.408 199 F HA 0.513 5.061 4.527 0.035 0.000 0.325 199 F C 0.075 175.933 175.800 0.096 0.000 1.082 199 F CA -1.146 56.945 58.000 0.151 0.000 1.032 199 F CB 0.376 39.458 39.000 0.138 0.000 1.259 199 F HN -0.342 nan 8.300 nan 0.000 0.503 200 T N 3.324 118.109 114.554 0.385 0.000 2.795 200 T HA 0.505 4.885 4.350 0.050 0.000 0.282 200 T C -0.891 174.032 174.700 0.372 0.000 0.980 200 T CA -0.358 61.895 62.100 0.255 0.000 1.012 200 T CB 1.180 70.152 68.868 0.173 0.000 0.936 200 T HN 0.657 nan 8.240 nan 0.000 0.457 201 L N 4.306 125.695 121.223 0.275 0.000 2.325 201 L HA 0.675 5.045 4.340 0.050 0.000 0.278 201 L C -0.541 176.444 176.870 0.192 0.000 1.023 201 L CA -0.234 54.730 54.840 0.207 0.000 0.811 201 L CB 1.176 43.222 42.059 -0.022 0.000 1.249 201 L HN 0.485 nan 8.230 nan 0.000 0.431 202 N N 2.767 121.549 118.700 0.138 0.000 2.329 202 N HA 0.809 5.578 4.740 0.050 0.000 0.282 202 N C -1.715 173.850 175.510 0.092 0.000 1.198 202 N CA -0.461 52.703 53.050 0.189 0.000 0.790 202 N CB 2.237 40.794 38.487 0.117 0.000 1.579 202 N HN 0.760 nan 8.380 nan 0.000 0.475 203 A N 0.665 123.575 122.820 0.150 0.000 2.393 203 A HA 0.685 5.035 4.320 0.050 0.000 0.306 203 A C -0.949 176.615 177.584 -0.034 0.000 1.050 203 A CA -0.537 51.540 52.037 0.066 0.000 0.724 203 A CB 1.142 20.248 19.000 0.177 0.000 1.248 203 A HN 0.297 nan 8.150 nan 0.000 0.424 204 V N 2.570 122.404 119.914 -0.134 0.000 2.398 204 V HA 0.416 4.566 4.120 0.050 0.000 0.286 204 V C -0.927 175.104 176.094 -0.105 0.000 1.026 204 V CA -0.304 61.864 62.300 -0.221 0.000 0.868 204 V CB 1.237 32.706 31.823 -0.591 0.000 0.982 204 V HN 0.676 nan 8.190 nan 0.000 0.443 205 L N 8.124 129.293 121.223 -0.091 0.000 2.387 205 L HA 0.481 4.851 4.340 0.050 0.000 0.259 205 L C -2.466 174.407 176.870 0.006 0.000 1.050 205 L CA -1.395 53.433 54.840 -0.020 0.000 0.922 205 L CB 1.036 43.074 42.059 -0.035 0.000 1.280 205 L HN 0.435 nan 8.230 nan 0.000 0.449 206 P HA 0.219 nan 4.420 nan 0.000 0.274 206 P C -0.216 177.085 177.300 0.001 0.000 1.231 206 P CA -0.202 62.897 63.100 -0.002 0.000 0.790 206 P CB 1.307 33.028 31.700 0.035 0.000 0.951 207 N N 0.914 119.591 118.700 -0.039 0.000 1.785 207 N HA 0.110 4.879 4.740 0.050 0.000 0.207 207 N C -0.633 174.964 175.510 0.145 0.000 1.228 207 N CA -0.511 52.568 53.050 0.048 0.000 0.988 207 N CB -0.051 38.436 38.487 -0.001 0.000 1.281 207 N HN 0.290 nan 8.380 nan 0.000 0.374 208 Y N 1.423 121.803 120.300 0.133 0.000 2.556 208 Y HA 0.220 4.800 4.550 0.051 0.000 0.352 208 Y C -0.676 175.262 175.900 0.064 0.000 1.006 208 Y CA -0.405 57.790 58.100 0.158 0.000 1.277 208 Y CB 0.242 38.864 38.460 0.271 0.000 1.136 208 Y HN 0.204 nan 8.280 nan 0.000 0.523 209 T N 7.412 121.947 114.554 -0.032 0.000 2.814 209 T HA 0.380 4.759 4.350 0.050 0.000 0.297 209 T C -0.110 174.674 174.700 0.140 0.000 0.956 209 T CA -0.052 62.086 62.100 0.063 0.000 1.123 209 T CB 0.078 68.989 68.868 0.070 0.000 0.902 209 T HN 0.444 nan 8.240 nan 0.000 0.528 210 I N 2.885 123.557 120.570 0.170 0.000 2.418 210 I HA 0.699 4.899 4.170 0.050 0.000 0.287 210 I C 0.664 176.854 176.117 0.122 0.000 1.008 210 I CA -0.425 60.968 61.300 0.154 0.000 1.104 210 I CB 1.744 39.807 38.000 0.106 0.000 1.264 210 I HN 0.823 nan 8.210 nan 0.000 0.438 211 G N 2.986 111.887 108.800 0.168 0.000 2.441 211 G HA2 0.261 4.250 3.960 0.050 0.000 0.294 211 G HA3 0.261 4.250 3.960 0.050 0.000 0.294 211 G C -1.102 173.902 174.900 0.173 0.000 1.393 211 G CA -0.661 44.496 45.100 0.095 0.000 0.796 211 G HN 0.330 nan 8.290 nan 0.000 0.494 212 T N 1.044 115.689 114.554 0.153 0.000 2.871 212 T HA 0.236 4.615 4.350 0.050 0.000 0.296 212 T C 0.644 175.472 174.700 0.213 0.000 0.998 212 T CA 0.590 62.798 62.100 0.181 0.000 1.162 212 T CB 0.123 69.143 68.868 0.253 0.000 0.947 212 T HN 0.356 nan 8.240 nan 0.000 0.536 213 I N 4.527 125.195 120.570 0.163 0.000 2.281 213 I HA 0.178 4.378 4.170 0.050 0.000 0.293 213 I C 1.139 177.346 176.117 0.149 0.000 1.085 213 I CA -0.315 61.077 61.300 0.153 0.000 1.257 213 I CB 0.266 38.268 38.000 0.003 0.000 1.430 213 I HN 0.777 nan 8.210 nan 0.000 0.489 214 F N 2.749 122.746 119.950 0.079 0.000 2.095 214 F HA -0.214 4.342 4.527 0.049 0.000 0.298 214 F C 1.182 176.923 175.800 -0.097 0.000 1.104 214 F CA 0.764 58.721 58.000 -0.071 0.000 1.232 214 F CB 0.069 38.947 39.000 -0.203 0.000 0.987 214 F HN 0.471 nan 8.300 nan 0.000 0.475 215 D N -0.288 120.178 120.400 0.110 0.000 2.404 215 D HA 0.171 4.841 4.640 0.050 0.000 0.267 215 D C -1.712 174.593 176.300 0.007 0.000 1.194 215 D CA -2.168 51.841 54.000 0.015 0.000 0.910 215 D CB 0.954 41.729 40.800 -0.042 0.000 1.090 215 D HN -0.187 nan 8.370 nan 0.000 0.511 216 P HA -0.201 nan 4.420 nan 0.000 0.219 216 P C 1.207 178.495 177.300 -0.021 0.000 1.146 216 P CA 0.821 63.910 63.100 -0.017 0.000 0.808 216 P CB 0.441 32.133 31.700 -0.014 0.000 0.779 217 E N 0.509 120.698 120.200 -0.018 0.000 2.118 217 E HA -0.166 4.214 4.350 0.050 0.000 0.195 217 E C 1.473 178.063 176.600 -0.017 0.000 0.992 217 E CA 2.291 58.681 56.400 -0.017 0.000 0.804 217 E CB -0.130 29.558 29.700 -0.020 0.000 0.741 217 E HN 0.328 nan 8.360 nan 0.000 0.458 218 T N -3.347 111.196 114.554 -0.019 0.000 2.971 218 T HA 0.134 4.514 4.350 0.050 0.000 0.252 218 T C 1.218 175.906 174.700 -0.019 0.000 1.022 218 T CA -0.315 61.776 62.100 -0.016 0.000 0.980 218 T CB 0.283 69.143 68.868 -0.014 0.000 1.044 218 T HN 0.074 nan 8.240 nan 0.000 0.501 219 Q N 0.970 120.755 119.800 -0.025 0.000 2.189 219 Q HA 0.390 4.760 4.340 0.050 0.000 0.221 219 Q C 1.031 176.949 176.000 -0.136 0.000 0.848 219 Q CA -0.264 55.512 55.803 -0.045 0.000 1.007 219 Q CB 0.579 29.334 28.738 0.027 0.000 1.116 219 Q HN 0.327 nan 8.270 nan 0.000 0.481 220 S N 0.148 115.786 115.700 -0.104 0.000 2.562 220 S HA -0.004 4.496 4.470 0.050 0.000 0.221 220 S C 1.603 176.117 174.600 -0.142 0.000 0.975 220 S CA 0.597 58.723 58.200 -0.123 0.000 0.918 220 S CB 0.222 63.396 63.200 -0.043 0.000 0.772 220 S HN 0.616 nan 8.310 nan 0.000 0.531 221 G N 1.679 110.397 108.800 -0.137 0.000 2.985 221 G HA2 0.118 4.107 3.960 0.050 0.000 0.209 221 G HA3 0.118 4.107 3.960 0.050 0.000 0.209 221 G C 0.563 175.174 174.900 -0.482 0.000 1.165 221 G CA 0.044 45.096 45.100 -0.080 0.000 0.776 221 G HN 0.539 nan 8.290 nan 0.000 0.541 222 S N -0.409 114.871 115.700 -0.701 0.000 2.661 222 S HA 0.281 4.781 4.470 0.050 0.000 0.265 222 S C 1.896 175.512 174.600 -1.641 0.000 1.225 222 S CA 0.580 58.189 58.200 -0.985 0.000 0.986 222 S CB 0.865 63.620 63.200 -0.742 0.000 1.008 222 S HN 0.257 nan 8.310 nan 0.000 0.565 223 T N -0.883 112.840 114.554 -1.385 0.000 2.720 223 T HA -0.132 4.248 4.350 0.050 0.000 0.268 223 T C 1.865 176.201 174.700 -0.606 0.000 1.037 223 T CA 1.755 63.128 62.100 -1.211 0.000 1.144 223 T CB -1.203 66.904 68.868 -1.268 0.000 0.864 223 T HN 0.487 nan 8.240 nan 0.000 0.444 224 S N 1.143 116.385 115.700 -0.763 0.000 2.428 224 S HA 0.161 4.661 4.470 0.050 0.000 0.230 224 S C 2.391 176.772 174.600 -0.364 0.000 1.014 224 S CA 0.720 58.622 58.200 -0.497 0.000 0.957 224 S CB -0.876 61.824 63.200 -0.834 0.000 0.784 224 S HN 0.773 nan 8.310 nan 0.000 0.499 225 G N 1.383 109.857 108.800 -0.542 0.000 2.421 225 G HA2 -0.132 3.858 3.960 0.050 0.000 0.216 225 G HA3 -0.132 3.858 3.960 0.050 0.000 0.216 225 G C 0.463 175.345 174.900 -0.030 0.000 1.171 225 G CA 0.243 45.161 45.100 -0.303 0.000 0.775 225 G HN 0.316 nan 8.290 nan 0.000 0.543 230 L N 2.225 123.573 121.223 0.209 0.000 2.017 230 L HA 0.230 4.600 4.340 0.050 0.000 0.208 230 L C 1.830 178.862 176.870 0.270 0.000 1.073 230 L CA 2.021 57.009 54.840 0.247 0.000 0.745 230 L CB -0.706 41.552 42.059 0.332 0.000 0.894 230 L HN 0.414 nan 8.230 nan 0.000 0.432 231 F N 0.675 120.645 119.950 0.034 0.000 2.154 231 F HA -0.254 4.303 4.527 0.050 0.000 0.301 231 F C 2.027 177.785 175.800 -0.070 0.000 1.087 231 F CA 1.847 59.620 58.000 -0.379 0.000 1.274 231 F CB -0.380 38.144 39.000 -0.794 0.000 1.009 231 F HN 0.259 nan 8.300 nan 0.000 0.485 232 N N 0.238 118.948 118.700 0.018 0.000 2.449 232 N HA 0.106 4.876 4.740 0.050 0.000 0.191 232 N C 1.544 176.996 175.510 -0.098 0.000 1.161 232 N CA 1.056 54.059 53.050 -0.078 0.000 0.863 232 N CB 0.194 38.700 38.487 0.031 0.000 0.980 232 N HN 0.556 nan 8.380 nan 0.000 0.458 233 G N 0.458 109.233 108.800 -0.041 0.000 2.218 233 G HA2 -0.222 3.768 3.960 0.050 0.000 0.216 233 G HA3 -0.222 3.768 3.960 0.050 0.000 0.216 233 G C -0.230 174.680 174.900 0.016 0.000 0.994 233 G CA -0.445 44.639 45.100 -0.026 0.000 0.637 233 G HN 0.403 nan 8.290 nan 0.000 0.505 234 E N 0.482 120.702 120.200 0.034 0.000 2.290 234 E HA 0.462 4.841 4.350 0.050 0.000 0.277 234 E C -0.326 176.305 176.600 0.053 0.000 1.035 234 E CA -0.355 56.066 56.400 0.033 0.000 0.873 234 E CB 2.233 31.951 29.700 0.029 0.000 1.029 234 E HN 0.096 nan 8.360 nan 0.000 0.419 235 V N 3.270 123.212 119.914 0.047 0.000 2.294 235 V HA 0.105 4.255 4.120 0.050 0.000 0.272 235 V C -0.035 176.048 176.094 -0.019 0.000 1.027 235 V CA -0.429 61.912 62.300 0.068 0.000 0.823 235 V CB 1.237 33.153 31.823 0.155 0.000 1.030 235 V HN 0.581 nan 8.190 nan 0.000 0.457 236 S N 6.585 122.226 115.700 -0.097 0.000 2.438 236 S HA 0.422 4.922 4.470 0.050 0.000 0.293 236 S C -1.363 173.097 174.600 -0.233 0.000 1.141 236 S CA -1.364 56.745 58.200 -0.151 0.000 1.080 236 S CB 1.584 64.680 63.200 -0.174 0.000 0.978 236 S HN 0.501 nan 8.310 nan 0.000 0.479 237 P HA -0.074 nan 4.420 nan 0.000 0.216 237 P C 1.385 178.537 177.300 -0.247 0.000 1.150 237 P CA 1.384 64.358 63.100 -0.210 0.000 0.837 237 P CB 0.055 31.675 31.700 -0.134 0.000 0.786 238 A N -1.064 121.615 122.820 -0.236 0.000 1.940 238 A HA -0.202 4.148 4.320 0.050 0.000 0.219 238 A C 2.125 179.510 177.584 -0.332 0.000 1.176 238 A CA 1.600 53.478 52.037 -0.264 0.000 0.631 238 A CB -1.502 17.326 19.000 -0.286 0.000 0.814 238 A HN 0.175 nan 8.150 nan 0.000 0.446 239 L N -0.877 120.100 121.223 -0.411 0.000 2.084 239 L HA 0.202 4.572 4.340 0.050 0.000 0.202 239 L C 2.685 179.175 176.870 -0.633 0.000 1.074 239 L CA 1.899 56.443 54.840 -0.494 0.000 0.757 239 L CB -0.758 40.958 42.059 -0.572 0.000 0.918 239 L HN 0.278 nan 8.230 nan 0.000 0.444 240 A N -0.294 122.047 122.820 -0.798 0.000 2.024 240 A HA -0.059 4.290 4.320 0.050 0.000 0.220 240 A C 1.419 178.741 177.584 -0.436 0.000 1.164 240 A CA 0.982 52.418 52.037 -1.002 0.000 0.643 240 A CB -0.914 17.369 19.000 -1.196 0.000 0.806 240 A HN 0.411 nan 8.150 nan 0.000 0.451 244 P HA 0.212 nan 4.420 nan 0.000 0.267 244 P C -0.291 176.722 177.300 -0.478 0.000 1.200 244 P CA 0.402 63.156 63.100 -0.578 0.000 0.772 244 P CB 0.484 31.951 31.700 -0.389 0.000 0.855 245 Q N 0.507 119.893 119.800 -0.689 0.000 2.721 245 Q HA 0.369 4.739 4.340 0.050 0.000 0.359 245 Q C -1.288 174.621 176.000 -0.152 0.000 0.707 245 Q CA -0.814 54.844 55.803 -0.241 0.000 0.900 245 Q CB 0.620 29.333 28.738 -0.042 0.000 1.200 245 Q HN 0.176 nan 8.270 nan 0.000 0.504 246 Y N 0.771 121.107 120.300 0.060 0.000 2.361 246 Y HA 0.485 5.065 4.550 0.050 0.000 0.332 246 Y C -0.390 175.683 175.900 0.289 0.000 1.101 246 Y CA -0.506 57.664 58.100 0.117 0.000 1.137 246 Y CB 1.173 39.532 38.460 -0.168 0.000 1.207 246 Y HN 0.550 nan 8.280 nan 0.000 0.463 247 Y N 0.397 120.848 120.300 0.252 0.000 2.596 247 Y HA 0.843 5.423 4.550 0.050 0.000 0.326 247 Y C -1.408 174.436 175.900 -0.093 0.000 1.167 247 Y CA -1.839 56.260 58.100 -0.002 0.000 1.246 247 Y CB 1.180 39.424 38.460 -0.360 0.000 1.347 247 Y HN 0.417 nan 8.280 nan 0.000 0.515 248 V N 1.064 120.811 119.914 -0.279 0.000 2.950 248 V HA 0.349 4.499 4.120 0.050 0.000 0.295 248 V C -0.871 175.238 176.094 0.026 0.000 1.297 248 V CA -0.549 61.521 62.300 -0.384 0.000 0.962 248 V CB 1.860 33.479 31.823 -0.340 0.000 1.081 248 V HN 1.186 nan 8.190 nan 0.000 0.432 249 S N 4.570 120.337 115.700 0.110 0.000 2.549 249 S HA 0.460 4.959 4.470 0.050 0.000 0.283 249 S C 1.495 176.100 174.600 0.009 0.000 1.320 249 S CA 0.470 58.748 58.200 0.130 0.000 1.058 249 S CB 1.399 64.709 63.200 0.183 0.000 0.882 249 S HN 1.769 nan 8.310 nan 0.000 0.498 250 A N 4.986 127.727 122.820 -0.132 0.000 1.972 250 A HA -0.023 4.326 4.320 0.050 0.000 0.219 250 A C 2.101 179.509 177.584 -0.294 0.000 1.169 250 A CA 1.792 53.555 52.037 -0.457 0.000 0.635 250 A CB -0.896 17.423 19.000 -1.134 0.000 0.810 250 A HN 0.802 nan 8.150 nan 0.000 0.446 251 V N 0.552 120.409 119.914 -0.094 0.000 2.295 251 V HA -0.229 3.921 4.120 0.050 0.000 0.246 251 V C 2.112 178.257 176.094 0.085 0.000 1.049 251 V CA 2.241 64.578 62.300 0.062 0.000 1.024 251 V CB -0.748 31.141 31.823 0.111 0.000 0.648 251 V HN 0.494 nan 8.190 nan 0.000 0.447 252 D N -0.056 120.411 120.400 0.111 0.000 2.178 252 D HA -0.099 4.571 4.640 0.050 0.000 0.202 252 D C 2.100 178.492 176.300 0.153 0.000 0.974 252 D CA 0.967 55.063 54.000 0.160 0.000 0.841 252 D CB -0.098 40.898 40.800 0.326 0.000 0.953 252 D HN 0.262 nan 8.370 nan 0.000 0.478 253 I N 1.010 121.651 120.570 0.118 0.000 2.315 253 I HA -0.117 4.083 4.170 0.050 0.000 0.248 253 I C 2.503 178.744 176.117 0.207 0.000 1.117 253 I CA 1.000 62.386 61.300 0.142 0.000 1.404 253 I CB -1.415 36.621 38.000 0.061 0.000 1.071 253 I HN -0.029 nan 8.210 nan 0.000 0.419 254 G N 0.657 109.519 108.800 0.102 0.000 2.408 254 G HA2 -0.168 3.822 3.960 0.050 0.000 0.217 254 G HA3 -0.168 3.822 3.960 0.050 0.000 0.217 254 G C 1.832 176.790 174.900 0.097 0.000 1.150 254 G CA 0.276 45.428 45.100 0.086 0.000 0.776 254 G HN 0.319 nan 8.290 nan 0.000 0.542 255 L N -0.068 121.205 121.223 0.083 0.000 2.093 255 L HA 0.045 4.415 4.340 0.050 0.000 0.208 255 L C 2.861 179.735 176.870 0.005 0.000 1.085 255 L CA 0.396 55.256 54.840 0.033 0.000 0.755 255 L CB -0.323 41.755 42.059 0.032 0.000 0.904 255 L HN 0.181 nan 8.230 nan 0.000 0.435 256 L N -1.212 120.030 121.223 0.032 0.000 2.046 256 L HA -0.230 4.139 4.340 0.050 0.000 0.208 256 L C 2.735 179.569 176.870 -0.060 0.000 1.077 256 L CA 1.137 55.961 54.840 -0.025 0.000 0.747 256 L CB -0.833 41.218 42.059 -0.014 0.000 0.896 256 L HN 0.383 nan 8.230 nan 0.000 0.432 257 H N -0.523 118.517 119.070 -0.050 0.000 2.321 257 H HA -0.181 4.404 4.556 0.048 0.000 0.300 257 H C 2.207 177.467 175.328 -0.113 0.000 1.087 257 H CA 1.766 57.768 56.048 -0.076 0.000 1.319 257 H CB -0.015 29.697 29.762 -0.083 0.000 1.379 257 H HN 0.190 nan 8.280 nan 0.000 0.501 258 L N 1.054 122.277 121.223 0.001 0.000 2.042 258 L HA -0.072 4.298 4.340 0.050 0.000 0.210 258 L C 2.551 179.340 176.870 -0.135 0.000 1.076 258 L CA 2.044 56.808 54.840 -0.125 0.000 0.749 258 L CB -0.989 40.960 42.059 -0.184 0.000 0.893 258 L HN 0.218 nan 8.230 nan 0.000 0.432 259 G N -1.331 107.410 108.800 -0.099 0.000 2.440 259 G HA2 -0.276 3.714 3.960 0.050 0.000 0.218 259 G HA3 -0.276 3.714 3.960 0.050 0.000 0.218 259 G C 1.537 176.395 174.900 -0.070 0.000 1.154 259 G CA 1.014 46.062 45.100 -0.087 0.000 0.767 259 G HN 0.555 nan 8.290 nan 0.000 0.552 260 C N 0.062 119.321 119.300 -0.068 0.000 2.432 260 C HA 0.203 4.692 4.460 0.050 0.000 0.280 260 C C 2.787 177.752 174.990 -0.042 0.000 1.353 260 C CA 0.222 59.213 59.018 -0.044 0.000 1.766 260 C CB -0.900 26.808 27.740 -0.054 0.000 1.924 260 C HN 0.408 nan 8.230 nan 0.000 0.509 261 L N 0.585 121.757 121.223 -0.086 0.000 2.209 261 L HA 0.000 4.370 4.340 0.050 0.000 0.207 261 L C 2.297 179.091 176.870 -0.127 0.000 1.094 261 L CA 1.210 55.977 54.840 -0.123 0.000 0.790 261 L CB -0.213 41.721 42.059 -0.207 0.000 0.932 261 L HN 0.410 nan 8.230 nan 0.000 0.447 262 V N -4.556 115.285 119.914 -0.121 0.000 3.562 262 V HA 0.250 4.400 4.120 0.050 0.000 0.270 262 V C 0.722 176.799 176.094 -0.028 0.000 1.418 262 V CA -0.333 61.917 62.300 -0.082 0.000 1.033 262 V CB 0.114 31.878 31.823 -0.098 0.000 0.820 262 V HN 0.007 nan 8.190 nan 0.000 0.441 263 L N 3.225 124.430 121.223 -0.031 0.000 2.313 263 L HA 0.353 4.723 4.340 0.050 0.000 0.282 263 L C -0.866 176.005 176.870 0.002 0.000 1.092 263 L CA -1.334 53.498 54.840 -0.013 0.000 0.831 263 L CB 1.359 43.404 42.059 -0.023 0.000 1.159 263 L HN 0.099 nan 8.230 nan 0.000 0.442 264 P HA -0.206 nan 4.420 nan 0.000 0.218 264 P C 0.841 178.151 177.300 0.017 0.000 1.149 264 P CA 1.065 64.176 63.100 0.018 0.000 0.817 264 P CB 0.170 31.882 31.700 0.020 0.000 0.785 265 Q N -0.582 119.224 119.800 0.010 0.000 2.444 265 Q HA 0.025 4.395 4.340 0.050 0.000 0.206 265 Q C 0.305 176.311 176.000 0.010 0.000 0.948 265 Q CA 0.562 56.371 55.803 0.009 0.000 0.946 265 Q CB -0.190 28.550 28.738 0.003 0.000 1.027 265 Q HN 0.233 nan 8.270 nan 0.000 0.513 266 I N 2.541 123.119 120.570 0.013 0.000 2.337 266 I HA 0.395 4.594 4.170 0.050 0.000 0.285 266 I C -0.461 175.682 176.117 0.044 0.000 1.041 266 I CA -0.457 60.854 61.300 0.019 0.000 1.199 266 I CB 0.786 38.789 38.000 0.005 0.000 1.370 266 I HN 0.090 nan 8.210 nan 0.000 0.470 267 E N 5.505 125.738 120.200 0.056 0.000 2.292 267 E HA 0.508 4.888 4.350 0.050 0.000 0.272 267 E C -0.556 176.113 176.600 0.115 0.000 0.881 267 E CA -0.973 55.480 56.400 0.089 0.000 0.754 267 E CB 2.092 31.833 29.700 0.068 0.000 1.201 267 E HN 0.301 nan 8.360 nan 0.000 0.425 268 R N 1.469 122.098 120.500 0.216 0.000 3.333 268 R HA -0.185 4.184 4.340 0.050 0.000 0.256 268 R C -0.475 175.900 176.300 0.126 0.000 1.010 268 R CA 0.609 56.891 56.100 0.304 0.000 0.680 268 R CB -1.145 29.252 30.300 0.161 0.000 1.102 268 R HN 0.336 nan 8.270 nan 0.000 0.440 269 R N 0.637 121.260 120.500 0.204 0.000 2.778 269 R HA 0.454 4.824 4.340 0.050 0.000 0.277 269 R C 0.077 176.449 176.300 0.121 0.000 0.977 269 R CA -0.969 55.164 56.100 0.056 0.000 0.950 269 R CB 1.079 31.393 30.300 0.023 0.000 1.165 269 R HN 0.142 nan 8.270 nan 0.000 0.474 270 R N 0.833 121.294 120.500 -0.065 0.000 2.275 270 R HA 0.357 4.727 4.340 0.050 0.000 0.326 270 R C -0.637 175.471 176.300 -0.320 0.000 0.973 270 R CA -0.550 55.465 56.100 -0.143 0.000 0.854 270 R CB 1.480 31.586 30.300 -0.324 0.000 1.156 270 R HN 0.199 nan 8.270 nan 0.000 0.487 271 V N 5.231 125.011 119.914 -0.223 0.000 2.334 271 V HA 0.155 4.305 4.120 0.050 0.000 0.267 271 V C -0.398 175.587 176.094 -0.182 0.000 1.040 271 V CA -0.703 61.493 62.300 -0.173 0.000 0.866 271 V CB 0.069 31.839 31.823 -0.089 0.000 1.019 271 V HN 0.544 nan 8.190 nan 0.000 0.468 272 Y N 2.453 122.739 120.300 -0.023 0.000 2.465 272 Y HA 0.414 4.995 4.550 0.051 0.000 0.331 272 Y C 1.256 177.109 175.900 -0.078 0.000 1.102 272 Y CA -0.129 57.900 58.100 -0.118 0.000 1.358 272 Y CB 0.877 39.225 38.460 -0.186 0.000 1.213 272 Y HN 0.645 nan 8.280 nan 0.000 0.525 273 G N 2.240 111.037 108.800 -0.006 0.000 3.286 273 G HA2 0.392 4.382 3.960 0.050 0.000 0.303 273 G HA3 0.392 4.382 3.960 0.050 0.000 0.303 273 G C -0.600 174.045 174.900 -0.425 0.000 0.974 273 G CA -0.570 44.488 45.100 -0.070 0.000 1.635 273 G HN 0.635 nan 8.290 nan 0.000 0.535 274 T N -1.465 112.656 114.554 -0.722 0.000 3.077 274 T HA 0.577 4.957 4.350 0.050 0.000 0.359 274 T C 0.978 174.991 174.700 -1.146 0.000 1.108 274 T CA 0.089 61.662 62.100 -0.879 0.000 1.170 274 T CB 1.476 69.561 68.868 -1.305 0.000 1.045 274 T HN 0.265 nan 8.240 nan 0.000 0.505 275 A N 2.780 124.695 122.820 -1.509 0.000 1.874 275 A HA 0.719 5.068 4.320 0.050 0.000 0.214 275 A C 1.325 178.470 177.584 -0.733 0.000 1.189 275 A CA 0.850 51.791 52.037 -1.825 0.000 0.615 275 A CB -0.539 17.535 19.000 -1.542 0.000 0.830 275 A HN 1.398 nan 8.150 nan 0.000 0.443 276 G N -2.234 106.272 108.800 -0.492 0.000 2.576 276 G HA2 0.470 4.459 3.960 0.050 0.000 0.290 276 G HA3 0.470 4.459 3.960 0.050 0.000 0.290 276 G C -0.396 174.313 174.900 -0.318 0.000 1.442 276 G CA 0.094 45.104 45.100 -0.149 0.000 0.792 276 G HN 0.642 nan 8.290 nan 0.000 0.491 277 T N -1.724 112.519 114.554 -0.519 0.000 2.849 277 T HA 0.774 5.153 4.350 0.050 0.000 0.284 277 T C -0.236 174.434 174.700 -0.051 0.000 1.004 277 T CA 0.044 61.840 62.100 -0.506 0.000 1.021 277 T CB 1.128 69.686 68.868 -0.517 0.000 1.013 277 T HN 1.789 nan 8.240 nan 0.000 0.527 278 F N -1.131 118.650 119.950 -0.283 0.000 2.770 278 F HA 0.680 5.237 4.527 0.049 0.000 0.313 278 F C -2.186 173.385 175.800 -0.383 0.000 1.154 278 F CA -1.229 56.593 58.000 -0.297 0.000 0.923 278 F CB 0.942 39.757 39.000 -0.308 0.000 1.301 278 F HN 0.819 nan 8.300 nan 0.000 0.449 279 D N -0.245 119.883 120.400 -0.454 0.000 2.583 279 D HA 0.263 4.933 4.640 0.050 0.000 0.248 279 D C -0.306 175.790 176.300 -0.340 0.000 1.209 279 D CA -0.810 52.806 54.000 -0.639 0.000 0.848 279 D CB 0.782 41.368 40.800 -0.357 0.000 1.431 279 D HN 0.714 nan 8.370 nan 0.000 0.436 280 W N 0.063 121.384 121.300 0.036 0.000 2.350 280 W HA -0.114 4.575 4.660 0.049 0.000 0.289 280 W C 1.528 178.093 176.519 0.077 0.000 1.215 280 W CA 0.610 58.041 57.345 0.142 0.000 1.236 280 W CB -0.416 29.231 29.460 0.311 0.000 1.130 280 W HN 0.348 nan 8.180 nan 0.000 0.541 281 N N -0.359 118.467 118.700 0.209 0.000 2.270 281 N HA -0.124 4.646 4.740 0.050 0.000 0.181 281 N C 1.816 177.311 175.510 -0.025 0.000 1.016 281 N CA 2.130 55.224 53.050 0.072 0.000 0.870 281 N CB -1.140 37.379 38.487 0.054 0.000 0.979 281 N HN 0.265 nan 8.380 nan 0.000 0.431 282 T N -2.035 112.490 114.554 -0.048 0.000 2.951 282 T HA 0.026 4.406 4.350 0.050 0.000 0.268 282 T C 2.053 176.650 174.700 -0.171 0.000 1.073 282 T CA 0.635 62.679 62.100 -0.094 0.000 1.134 282 T CB -0.555 68.262 68.868 -0.085 0.000 0.884 282 T HN -0.114 nan 8.240 nan 0.000 0.479 283 V N 1.483 121.284 119.914 -0.188 0.000 2.379 283 V HA 0.007 4.157 4.120 0.050 0.000 0.245 283 V C 2.743 178.410 176.094 -0.711 0.000 1.044 283 V CA 1.337 63.381 62.300 -0.427 0.000 1.036 283 V CB -0.669 30.988 31.823 -0.277 0.000 0.664 283 V HN 0.439 nan 8.190 nan 0.000 0.453 284 L N 0.112 121.093 121.223 -0.404 0.000 2.083 284 L HA -0.149 4.221 4.340 0.050 0.000 0.209 284 L C 2.720 179.442 176.870 -0.246 0.000 1.083 284 L CA 1.494 56.130 54.840 -0.339 0.000 0.752 284 L CB -0.779 41.204 42.059 -0.127 0.000 0.899 284 L HN 0.362 nan 8.230 nan 0.000 0.433 285 A N -0.413 122.304 122.820 -0.171 0.000 1.933 285 A HA -0.204 4.146 4.320 0.050 0.000 0.218 285 A C 2.364 179.896 177.584 -0.086 0.000 1.175 285 A CA 2.357 54.338 52.037 -0.094 0.000 0.628 285 A CB -0.861 18.096 19.000 -0.072 0.000 0.814 285 A HN 0.389 nan 8.150 nan 0.000 0.444 286 T N -0.296 114.163 114.554 -0.157 0.000 2.777 286 T HA -0.077 4.302 4.350 0.050 0.000 0.266 286 T C 1.556 176.297 174.700 0.067 0.000 1.040 286 T CA 1.403 63.453 62.100 -0.082 0.000 1.141 286 T CB -0.399 68.376 68.868 -0.155 0.000 0.868 286 T HN 0.365 nan 8.240 nan 0.000 0.444 287 F N 2.006 121.864 119.950 -0.152 0.000 2.095 287 F HA -0.040 4.516 4.527 0.049 0.000 0.298 287 F C 2.483 178.163 175.800 -0.201 0.000 1.104 287 F CA 0.791 58.614 58.000 -0.294 0.000 1.232 287 F CB -0.999 37.382 39.000 -1.032 0.000 0.987 287 F HN 0.089 nan 8.300 nan 0.000 0.475 288 R N 0.084 120.585 120.500 0.002 0.000 2.105 288 R HA -0.192 4.177 4.340 0.050 0.000 0.239 288 R C 2.197 178.641 176.300 0.240 0.000 1.135 288 R CA 1.644 57.893 56.100 0.249 0.000 0.967 288 R CB -0.408 29.995 30.300 0.172 0.000 0.861 288 R HN 0.251 nan 8.270 nan 0.000 0.442 289 K N 0.895 121.385 120.400 0.151 0.000 2.103 289 K HA -0.038 4.312 4.320 0.050 0.000 0.204 289 K C 1.945 178.622 176.600 0.128 0.000 1.052 289 K CA 0.806 57.161 56.287 0.114 0.000 0.945 289 K CB 0.118 32.655 32.500 0.062 0.000 0.722 289 K HN 0.107 nan 8.250 nan 0.000 0.443 290 L N -0.292 121.045 121.223 0.189 0.000 2.156 290 L HA -0.080 4.290 4.340 0.050 0.000 0.208 290 L C 0.358 177.239 176.870 0.018 0.000 1.095 290 L CA 0.790 55.705 54.840 0.125 0.000 0.770 290 L CB 0.124 42.332 42.059 0.247 0.000 0.914 290 L HN 0.147 nan 8.230 nan 0.000 0.439 291 Y N -0.603 119.878 120.300 0.302 0.000 2.584 291 Y HA 0.228 4.807 4.550 0.049 0.000 0.358 291 Y C -1.544 174.514 175.900 0.264 0.000 1.028 291 Y CA -1.865 56.418 58.100 0.306 0.000 1.148 291 Y CB 0.492 39.225 38.460 0.456 0.000 1.126 291 Y HN -0.080 nan 8.280 nan 0.000 0.658 292 P HA -0.159 nan 4.420 nan 0.000 0.220 292 P C 0.884 178.262 177.300 0.129 0.000 1.144 292 P CA 1.447 64.650 63.100 0.171 0.000 0.800 292 P CB 0.529 32.288 31.700 0.098 0.000 0.772 293 S N -1.215 114.554 115.700 0.116 0.000 2.517 293 S HA 0.054 4.554 4.470 0.050 0.000 0.214 293 S C 0.984 175.573 174.600 -0.018 0.000 0.991 293 S CA -0.127 58.102 58.200 0.049 0.000 0.906 293 S CB -0.057 63.169 63.200 0.044 0.000 0.789 293 S HN 0.201 nan 8.310 nan 0.000 0.513 294 K N 2.266 122.640 120.400 -0.043 0.000 2.185 294 K HA 0.214 4.564 4.320 0.050 0.000 0.271 294 K C -0.771 175.498 176.600 -0.552 0.000 1.013 294 K CA 0.059 56.131 56.287 -0.359 0.000 0.943 294 K CB 0.581 32.732 32.500 -0.582 0.000 0.998 294 K HN -0.035 nan 8.250 nan 0.000 0.468 295 T N 4.015 118.210 114.554 -0.599 0.000 2.806 295 T HA 0.393 4.772 4.350 0.050 0.000 0.290 295 T C -0.856 173.427 174.700 -0.695 0.000 0.966 295 T CA -0.212 61.617 62.100 -0.451 0.000 1.060 295 T CB 0.114 68.826 68.868 -0.261 0.000 0.927 295 T HN 0.285 nan 8.240 nan 0.000 0.485 296 F N 1.967 121.858 119.950 -0.100 0.000 2.611 296 F HA 0.541 5.098 4.527 0.050 0.000 0.324 296 F C -1.982 173.769 175.800 -0.081 0.000 1.061 296 F CA -2.562 55.378 58.000 -0.099 0.000 0.954 296 F CB 0.399 39.386 39.000 -0.022 0.000 1.301 296 F HN 0.339 nan 8.300 nan 0.000 0.482 297 P HA 0.269 nan 4.420 nan 0.000 0.268 297 P C -0.956 176.290 177.300 -0.089 0.000 1.208 297 P CA -0.238 62.852 63.100 -0.018 0.000 0.777 297 P CB 0.392 32.062 31.700 -0.049 0.000 0.875 298 A N 1.629 124.359 122.820 -0.150 0.000 2.313 298 A HA 0.212 4.562 4.320 0.050 0.000 0.261 298 A C 0.070 177.456 177.584 -0.329 0.000 1.090 298 A CA -0.393 51.550 52.037 -0.157 0.000 0.807 298 A CB -0.126 18.814 19.000 -0.101 0.000 1.055 298 A HN 0.500 nan 8.150 nan 0.000 0.492 299 D N -0.080 120.184 120.400 -0.226 0.000 2.449 299 D HA 0.317 4.987 4.640 0.050 0.000 0.236 299 D C -0.239 175.913 176.300 -0.246 0.000 1.149 299 D CA 0.892 54.746 54.000 -0.243 0.000 0.878 299 D CB 0.071 40.824 40.800 -0.078 0.000 1.198 299 D HN 0.246 nan 8.370 nan 0.000 0.446 300 F N 1.074 121.057 119.950 0.055 0.000 2.370 300 F HA 0.329 4.886 4.527 0.050 0.000 0.319 300 F C -1.329 174.494 175.800 0.038 0.000 1.129 300 F CA -2.133 55.895 58.000 0.047 0.000 1.109 300 F CB -0.474 38.570 39.000 0.073 0.000 1.262 300 F HN 0.112 nan 8.300 nan 0.000 0.534 301 P HA -0.016 nan 4.420 nan 0.000 0.267 301 P C -1.016 176.357 177.300 0.122 0.000 1.200 301 P CA -0.110 63.070 63.100 0.133 0.000 0.772 301 P CB 0.327 32.087 31.700 0.101 0.000 0.855 302 D N 1.395 121.840 120.400 0.074 0.000 2.472 302 D HA -0.073 4.596 4.640 0.050 0.000 0.248 302 D C 0.379 176.701 176.300 0.038 0.000 1.174 302 D CA 0.623 54.654 54.000 0.051 0.000 0.883 302 D CB 0.313 41.129 40.800 0.026 0.000 1.149 302 D HN 0.238 nan 8.370 nan 0.000 0.488 303 Q N 2.682 122.498 119.800 0.027 0.000 2.189 303 Q HA 0.283 4.653 4.340 0.050 0.000 0.221 303 Q C 0.609 176.594 176.000 -0.024 0.000 0.848 303 Q CA 0.057 55.863 55.803 0.005 0.000 1.007 303 Q CB -0.003 28.739 28.738 0.007 0.000 1.116 303 Q HN 0.841 nan 8.270 nan 0.000 0.481 304 G N 1.472 110.258 108.800 -0.024 0.000 2.542 304 G HA2 -0.305 3.685 3.960 0.050 0.000 0.235 304 G HA3 -0.305 3.685 3.960 0.050 0.000 0.235 304 G C -0.763 174.098 174.900 -0.065 0.000 1.286 304 G CA -0.053 45.026 45.100 -0.036 0.000 0.904 304 G HN 0.458 nan 8.290 nan 0.000 0.577 305 Q N -0.928 118.830 119.800 -0.070 0.000 2.418 305 Q HA 0.597 4.966 4.340 0.050 0.000 0.282 305 Q C -1.675 174.270 176.000 -0.091 0.000 1.044 305 Q CA -0.843 54.900 55.803 -0.100 0.000 0.813 305 Q CB 2.239 30.927 28.738 -0.085 0.000 1.428 305 Q HN 0.529 nan 8.270 nan 0.000 0.402 306 D N 1.982 122.307 120.400 -0.124 0.000 2.336 306 D HA 0.179 4.848 4.640 0.050 0.000 0.249 306 D C 0.057 176.337 176.300 -0.033 0.000 1.213 306 D CA -0.064 53.891 54.000 -0.075 0.000 0.870 306 D CB 0.822 41.560 40.800 -0.104 0.000 1.076 306 D HN 0.661 nan 8.370 nan 0.000 0.483 307 L N 2.585 123.806 121.223 -0.004 0.000 2.607 307 L HA 0.068 4.437 4.340 0.050 0.000 0.228 307 L C 1.214 178.108 176.870 0.039 0.000 1.123 307 L CA -0.213 54.633 54.840 0.011 0.000 0.890 307 L CB -0.165 41.893 42.059 -0.002 0.000 1.103 307 L HN 0.278 nan 8.230 nan 0.000 0.468 308 S N -0.007 115.730 115.700 0.062 0.000 2.614 308 S HA 0.387 4.886 4.470 0.050 0.000 0.265 308 S C -0.041 174.612 174.600 0.089 0.000 1.303 308 S CA -0.576 57.632 58.200 0.012 0.000 1.000 308 S CB 1.496 64.636 63.200 -0.100 0.000 0.935 308 S HN -0.005 nan 8.310 nan 0.000 0.551 309 K N 0.758 121.124 120.400 -0.056 0.000 2.422 309 K HA 0.522 4.872 4.320 0.050 0.000 0.251 309 K C -1.631 174.808 176.600 -0.269 0.000 0.933 309 K CA -0.270 56.040 56.287 0.038 0.000 0.798 309 K CB 1.611 34.224 32.500 0.187 0.000 1.238 309 K HN 0.694 nan 8.250 nan 0.000 0.428 310 F N 0.501 120.298 119.950 -0.256 0.000 2.480 310 F HA 0.160 4.716 4.527 0.049 0.000 0.329 310 F C 0.794 176.495 175.800 -0.165 0.000 1.091 310 F CA -0.775 56.934 58.000 -0.484 0.000 0.972 310 F CB 1.372 39.913 39.000 -0.766 0.000 1.150 310 F HN 0.362 nan 8.300 nan 0.000 0.467 311 D N 1.487 121.885 120.400 -0.003 0.000 2.435 311 D HA 0.054 4.723 4.640 0.050 0.000 0.230 311 D C 0.817 177.289 176.300 0.286 0.000 1.215 311 D CA -0.000 54.108 54.000 0.181 0.000 0.947 311 D CB 0.413 41.268 40.800 0.092 0.000 1.048 311 D HN 0.594 nan 8.370 nan 0.000 0.512 312 T N 0.562 115.281 114.554 0.274 0.000 3.235 312 T HA 0.340 4.720 4.350 0.050 0.000 0.251 312 T C 1.712 176.525 174.700 0.188 0.000 1.060 312 T CA 0.089 62.367 62.100 0.297 0.000 0.949 312 T CB 0.395 69.514 68.868 0.418 0.000 1.020 312 T HN 0.218 nan 8.240 nan 0.000 0.564 313 A N 3.759 126.666 122.820 0.146 0.000 1.869 313 A HA -0.040 4.310 4.320 0.050 0.000 0.218 313 A C 0.622 178.229 177.584 0.037 0.000 1.203 313 A CA 1.579 53.665 52.037 0.082 0.000 0.638 313 A CB -1.617 17.429 19.000 0.077 0.000 0.831 313 A HN 0.555 nan 8.150 nan 0.000 0.450 314 P HA -0.068 nan 4.420 nan 0.000 0.220 314 P C 1.459 178.743 177.300 -0.027 0.000 1.148 314 P CA 1.701 64.800 63.100 -0.001 0.000 0.803 314 P CB -0.170 31.526 31.700 -0.006 0.000 0.782 315 S N 0.592 116.290 115.700 -0.003 0.000 2.356 315 S HA -0.071 4.429 4.470 0.050 0.000 0.223 315 S C 2.095 176.554 174.600 -0.235 0.000 1.032 315 S CA 1.083 59.243 58.200 -0.066 0.000 1.005 315 S CB -1.119 62.149 63.200 0.113 0.000 0.867 315 S HN 0.145 nan 8.310 nan 0.000 0.449 316 L N 1.236 122.342 121.223 -0.195 0.000 2.093 316 L HA -0.113 4.257 4.340 0.050 0.000 0.208 316 L C 2.520 179.294 176.870 -0.160 0.000 1.085 316 L CA 1.191 55.885 54.840 -0.244 0.000 0.755 316 L CB -0.598 41.385 42.059 -0.126 0.000 0.904 316 L HN 0.344 nan 8.230 nan 0.000 0.435 317 E N 0.336 120.479 120.200 -0.095 0.000 2.072 317 E HA -0.195 4.185 4.350 0.050 0.000 0.191 317 E C 2.280 178.833 176.600 -0.078 0.000 0.985 317 E CA 1.099 57.459 56.400 -0.066 0.000 0.801 317 E CB -0.059 29.619 29.700 -0.037 0.000 0.750 317 E HN 0.454 nan 8.360 nan 0.000 0.452 318 I N 1.005 121.518 120.570 -0.095 0.000 2.142 318 I HA -0.293 3.907 4.170 0.050 0.000 0.240 318 I C 2.331 178.382 176.117 -0.110 0.000 1.078 318 I CA 1.075 62.319 61.300 -0.093 0.000 1.343 318 I CB -0.220 37.722 38.000 -0.096 0.000 1.046 318 I HN 0.117 nan 8.210 nan 0.000 0.405 319 L N 0.539 121.659 121.223 -0.171 0.000 2.042 319 L HA -0.267 4.102 4.340 0.050 0.000 0.210 319 L C 2.632 179.434 176.870 -0.113 0.000 1.076 319 L CA 1.599 56.335 54.840 -0.174 0.000 0.749 319 L CB -0.657 41.214 42.059 -0.313 0.000 0.893 319 L HN 0.257 nan 8.230 nan 0.000 0.432 320 K N -0.038 120.296 120.400 -0.110 0.000 2.025 320 K HA -0.136 4.213 4.320 0.050 0.000 0.207 320 K C 2.228 178.804 176.600 -0.040 0.000 1.049 320 K CA 1.616 57.862 56.287 -0.067 0.000 0.933 320 K CB 0.030 32.493 32.500 -0.062 0.000 0.714 320 K HN 0.099 nan 8.250 nan 0.000 0.438 321 S N 1.100 116.775 115.700 -0.041 0.000 2.399 321 S HA -0.060 4.439 4.470 0.050 0.000 0.231 321 S C 1.553 176.146 174.600 -0.012 0.000 1.022 321 S CA 0.931 59.117 58.200 -0.023 0.000 0.983 321 S CB -0.099 63.086 63.200 -0.026 0.000 0.803 321 S HN 0.297 nan 8.310 nan 0.000 0.480 322 L N 0.741 121.952 121.223 -0.020 0.000 2.599 322 L HA 0.177 4.546 4.340 0.050 0.000 0.230 322 L C 1.593 178.486 176.870 0.037 0.000 1.141 322 L CA 0.304 55.147 54.840 0.006 0.000 0.877 322 L CB -0.595 41.453 42.059 -0.018 0.000 1.009 322 L HN 0.493 nan 8.230 nan 0.000 0.447 323 G N 0.855 109.665 108.800 0.016 0.000 2.143 323 G HA2 -0.271 3.719 3.960 0.050 0.000 0.248 323 G HA3 -0.271 3.719 3.960 0.050 0.000 0.248 323 G C 0.389 175.301 174.900 0.021 0.000 0.991 323 G CA -0.175 44.938 45.100 0.022 0.000 0.689 323 G HN 0.328 nan 8.290 nan 0.000 0.522 324 R N 0.160 120.663 120.500 0.005 0.000 2.782 324 R HA 0.243 4.612 4.340 0.050 0.000 0.293 324 R C -2.559 173.717 176.300 -0.039 0.000 1.333 324 R CA -1.275 54.827 56.100 0.004 0.000 1.479 324 R CB 1.069 31.384 30.300 0.026 0.000 1.306 324 R HN 0.399 nan 8.270 nan 0.000 0.654 325 P HA 0.060 nan 4.420 nan 0.000 0.268 325 P C 0.433 177.680 177.300 -0.087 0.000 1.208 325 P CA 0.800 63.851 63.100 -0.081 0.000 0.777 325 P CB 0.777 32.448 31.700 -0.048 0.000 0.875 326 G N 1.604 110.308 108.800 -0.160 0.000 2.757 326 G HA2 -0.184 3.805 3.960 0.050 0.000 0.686 326 G HA3 -0.184 3.805 3.960 0.050 0.000 0.686 326 G C -1.065 173.775 174.900 -0.100 0.000 1.452 326 G CA -0.756 44.269 45.100 -0.126 0.000 0.922 326 G HN 0.444 nan 8.290 nan 0.000 0.588 327 W N 1.237 122.565 121.300 0.047 0.000 2.261 327 W HA 0.557 5.246 4.660 0.048 0.000 0.323 327 W C 1.257 177.827 176.519 0.085 0.000 1.243 327 W CA -0.652 56.722 57.345 0.049 0.000 1.210 327 W CB 0.672 30.149 29.460 0.029 0.000 1.149 327 W HN 0.744 nan 8.180 nan 0.000 0.562 328 R N 2.412 123.133 120.500 0.368 0.000 2.537 328 R HA 0.136 4.506 4.340 0.050 0.000 0.280 328 R C 0.632 177.126 176.300 0.323 0.000 1.058 328 R CA -0.182 56.077 56.100 0.265 0.000 1.057 328 R CB 0.551 30.981 30.300 0.217 0.000 0.973 328 R HN 0.630 nan 8.270 nan 0.000 0.438 329 S N 3.682 119.515 115.700 0.222 0.000 2.589 329 S HA -0.020 4.480 4.470 0.050 0.000 0.265 329 S C 1.383 175.996 174.600 0.021 0.000 1.342 329 S CA -0.605 57.699 58.200 0.173 0.000 1.005 329 S CB 0.731 63.978 63.200 0.078 0.000 0.909 329 S HN 0.801 nan 8.310 nan 0.000 0.555 330 I N 0.399 120.779 120.570 -0.318 0.000 2.439 330 I HA -0.107 4.093 4.170 0.050 0.000 0.251 330 I C 2.074 177.992 176.117 -0.331 0.000 1.139 330 I CA 1.342 62.179 61.300 -0.772 0.000 1.438 330 I CB -0.233 37.071 38.000 -1.160 0.000 1.085 330 I HN 0.747 nan 8.210 nan 0.000 0.427 331 E N 0.814 120.905 120.200 -0.181 0.000 2.051 331 E HA -0.234 4.146 4.350 0.050 0.000 0.192 331 E C 2.118 178.696 176.600 -0.038 0.000 0.991 331 E CA 1.288 57.635 56.400 -0.089 0.000 0.799 331 E CB -0.137 29.536 29.700 -0.045 0.000 0.748 331 E HN 0.389 nan 8.360 nan 0.000 0.449 332 E N 0.126 120.320 120.200 -0.010 0.000 2.106 332 E HA -0.066 4.314 4.350 0.050 0.000 0.192 332 E C 2.212 178.830 176.600 0.031 0.000 0.984 332 E CA 0.829 57.245 56.400 0.027 0.000 0.806 332 E CB -0.242 29.491 29.700 0.055 0.000 0.750 332 E HN 0.101 nan 8.360 nan 0.000 0.458 333 S N 0.985 116.695 115.700 0.018 0.000 2.368 333 S HA -0.078 4.421 4.470 0.050 0.000 0.225 333 S C 2.133 176.741 174.600 0.013 0.000 1.030 333 S CA 0.749 58.969 58.200 0.033 0.000 0.999 333 S CB -0.165 63.067 63.200 0.053 0.000 0.844 333 S HN 0.214 nan 8.310 nan 0.000 0.459 334 I N 1.225 121.779 120.570 -0.027 0.000 2.315 334 I HA -0.161 4.039 4.170 0.050 0.000 0.248 334 I C 2.478 178.629 176.117 0.058 0.000 1.117 334 I CA 1.047 62.364 61.300 0.029 0.000 1.404 334 I CB -0.195 37.818 38.000 0.021 0.000 1.071 334 I HN 0.236 nan 8.210 nan 0.000 0.419 335 K N 0.950 121.378 120.400 0.047 0.000 2.097 335 K HA -0.204 4.146 4.320 0.050 0.000 0.205 335 K C 1.612 178.237 176.600 0.042 0.000 1.050 335 K CA 1.551 57.868 56.287 0.050 0.000 0.938 335 K CB 0.031 32.555 32.500 0.041 0.000 0.718 335 K HN 0.209 nan 8.250 nan 0.000 0.442 336 D N 0.801 121.231 120.400 0.050 0.000 2.149 336 D HA -0.178 4.492 4.640 0.050 0.000 0.198 336 D C 1.827 178.161 176.300 0.057 0.000 0.990 336 D CA 0.917 54.958 54.000 0.069 0.000 0.839 336 D CB -0.049 40.801 40.800 0.083 0.000 0.948 336 D HN 0.196 nan 8.370 nan 0.000 0.460 337 L N 0.617 121.858 121.223 0.030 0.000 2.034 337 L HA -0.079 4.291 4.340 0.050 0.000 0.203 337 L C 2.092 178.896 176.870 -0.110 0.000 1.074 337 L CA 1.324 56.157 54.840 -0.011 0.000 0.748 337 L CB -0.365 41.692 42.059 -0.003 0.000 0.905 337 L HN 0.028 nan 8.230 nan 0.000 0.439 338 V N -2.517 117.283 119.914 -0.190 0.000 3.650 338 V HA 0.575 4.725 4.120 0.050 0.000 0.271 338 V C 1.191 177.201 176.094 -0.139 0.000 1.281 338 V CA 0.217 62.242 62.300 -0.459 0.000 1.120 338 V CB -1.028 30.106 31.823 -1.148 0.000 0.856 338 V HN 0.720 nan 8.190 nan 0.000 0.443 339 G N 1.446 110.251 108.800 0.008 0.000 2.562 339 G HA2 -0.080 3.910 3.960 0.050 0.000 0.250 339 G HA3 -0.080 3.910 3.960 0.050 0.000 0.250 339 G C -0.071 174.885 174.900 0.093 0.000 1.269 339 G CA 0.495 45.642 45.100 0.078 0.000 0.919 339 G HN 2.059 nan 8.290 nan 0.000 0.574 340 S N -1.437 114.221 115.700 -0.071 0.000 2.579 340 S HA 0.658 5.158 4.470 0.050 0.000 0.272 340 S C -0.640 173.530 174.600 -0.717 0.000 1.141 340 S CA 0.276 58.172 58.200 -0.507 0.000 0.843 340 S CB 2.318 65.377 63.200 -0.235 0.000 1.122 340 S HN 1.204 nan 8.310 nan 0.000 0.468 341 E N 0.669 120.229 120.200 -1.067 0.000 2.392 341 E HA 0.234 4.614 4.350 0.050 0.000 0.264 341 E C 0.256 176.753 176.600 -0.172 0.000 1.024 341 E CA -0.060 56.054 56.400 -0.477 0.000 0.903 341 E CB 0.693 30.231 29.700 -0.270 0.000 0.963 341 E HN 0.643 nan 8.360 nan 0.000 0.432 342 T N 1.966 116.492 114.554 -0.047 0.000 2.726 342 T HA 0.394 4.774 4.350 0.050 0.000 0.294 342 T C 0.180 174.870 174.700 -0.017 0.000 1.013 342 T CA 0.010 62.098 62.100 -0.020 0.000 0.996 342 T CB 0.648 69.523 68.868 0.013 0.000 1.016 342 T HN 0.583 nan 8.240 nan 0.000 0.529 343 A N 0.000 122.814 122.820 -0.009 0.000 2.254 343 A HA 0.000 4.350 4.320 0.050 0.000 0.244 343 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 343 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 343 A HN 0.000 nan 8.150 nan 0.000 0.486