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 2eq7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYDLLVIGAG PGGYVAAIRA AQLGMKVGVV EKEKALGGTc LRVGcIPSKA DATA SEQUENCE LLETTERIYE AKKGLLGAKV KGVELDLPAL MAHKDKVVQA NTQGVEFLFK DATA SEQUENCE KNGIARHQGT ARFLSERKVL VEETGEELEA RYILIATGSA PLIPPWAQVD DATA SEQUENCE YERVVTSTEA LSFPEVPKRL IVVGGGVIGL ELGVVWHRLG AEVIVLEYMD DATA SEQUENCE RILPTMDLEV SRAAERVFKK QGLTIRTGVR VTAVVPEAKG ARVELEGGEV DATA SEQUENCE LEADRVLVAV GRRPYTEGLS LENAGLSTDE RGRIPVDEHL RTRVPHIYAI DATA SEQUENCE GDVVRGPMLA HKASEEGIAA VEHMVRGFGH VDYQAIPSVV YTHPEIAAVG DATA SEQUENCE YTEEELKAQG IPYKVGKFPY SASGRARAMG ETEGFIKVLA HAKTDRILGV DATA SEQUENCE HGIGARVGDV LAEAALALFF KASAEDLGRA PHAHPSLSEI LKEAALAAWE DATA SEQUENCE RP 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 0.000 176.174 176.300 -0.210 0.000 1.140 1 M CA 0.000 55.187 55.300 -0.188 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.067 0.000 1.302 2 Y N 0.819 121.122 120.300 0.004 0.000 2.316 2 Y HA 0.308 4.804 4.550 -0.090 0.000 0.324 2 Y C 0.821 176.736 175.900 0.025 0.000 1.267 2 Y CA 0.007 58.116 58.100 0.016 0.000 1.311 2 Y CB 0.508 38.982 38.460 0.024 0.000 1.267 2 Y HN 0.635 nan 8.280 nan 0.000 0.516 3 D N 0.467 121.003 120.400 0.228 0.000 2.183 3 D HA 0.006 4.592 4.640 -0.090 0.000 0.205 3 D C -0.398 176.045 176.300 0.239 0.000 0.962 3 D CA 1.165 55.275 54.000 0.183 0.000 0.849 3 D CB 0.354 41.242 40.800 0.147 0.000 0.978 3 D HN 0.183 nan 8.370 nan 0.000 0.488 4 L N 0.624 121.963 121.223 0.192 0.000 2.436 4 L HA 0.440 4.726 4.340 -0.090 0.000 0.268 4 L C -1.871 175.014 176.870 0.026 0.000 0.974 4 L CA -0.919 54.002 54.840 0.136 0.000 0.826 4 L CB 2.174 44.264 42.059 0.052 0.000 1.291 4 L HN -0.235 nan 8.230 nan 0.000 0.406 5 L N 5.876 127.118 121.223 0.032 0.000 2.325 5 L HA 0.736 5.022 4.340 -0.090 0.000 0.281 5 L C -1.240 175.607 176.870 -0.039 0.000 1.004 5 L CA -0.298 54.493 54.840 -0.081 0.000 0.823 5 L CB 1.815 43.857 42.059 -0.029 0.000 1.236 5 L HN 0.433 nan 8.230 nan 0.000 0.415 6 V N 6.557 126.423 119.914 -0.081 0.000 2.398 6 V HA 0.454 4.520 4.120 -0.090 0.000 0.286 6 V C 0.139 176.227 176.094 -0.009 0.000 1.026 6 V CA -0.452 61.836 62.300 -0.021 0.000 0.868 6 V CB 1.567 33.379 31.823 -0.018 0.000 0.982 6 V HN 0.573 nan 8.190 nan 0.000 0.443 7 I N 4.527 125.107 120.570 0.017 0.000 2.328 7 I HA 0.717 4.833 4.170 -0.090 0.000 0.287 7 I C 0.646 176.799 176.117 0.060 0.000 1.012 7 I CA -0.046 61.264 61.300 0.015 0.000 1.195 7 I CB 1.177 39.169 38.000 -0.014 0.000 1.350 7 I HN 0.891 nan 8.210 nan 0.000 0.464 8 G N 4.417 113.261 108.800 0.073 0.000 3.055 8 G HA2 0.143 4.049 3.960 -0.090 0.000 0.685 8 G HA3 0.143 4.049 3.960 -0.090 0.000 0.685 8 G C -0.430 174.544 174.900 0.124 0.000 1.212 8 G CA -0.339 44.815 45.100 0.090 0.000 0.822 8 G HN 0.872 nan 8.290 nan 0.000 0.610 9 A N 1.443 124.347 122.820 0.141 0.000 2.827 9 A HA 0.790 5.056 4.320 -0.090 0.000 0.300 9 A C 1.304 179.038 177.584 0.250 0.000 1.237 9 A CA 1.102 53.273 52.037 0.222 0.000 0.964 9 A CB -0.156 18.960 19.000 0.193 0.000 1.143 9 A HN 2.105 nan 8.150 nan 0.000 0.554 10 G N -0.186 108.712 108.800 0.163 0.000 2.525 10 G HA2 0.439 4.345 3.960 -0.090 0.000 0.287 10 G HA3 0.439 4.345 3.960 -0.090 0.000 0.287 10 G C -1.368 173.513 174.900 -0.031 0.000 1.350 10 G CA -1.191 43.989 45.100 0.134 0.000 1.039 10 G HN 0.073 nan 8.290 nan 0.000 0.513 11 P HA -0.125 nan 4.420 nan 0.000 0.217 11 P C 1.912 178.912 177.300 -0.499 0.000 1.151 11 P CA 1.973 64.726 63.100 -0.578 0.000 0.849 11 P CB 0.059 31.630 31.700 -0.215 0.000 0.787 12 G N -0.744 107.923 108.800 -0.222 0.000 2.404 12 G HA2 -0.137 3.769 3.960 -0.090 0.000 0.214 12 G HA3 -0.137 3.769 3.960 -0.090 0.000 0.214 12 G C 1.799 176.641 174.900 -0.096 0.000 1.189 12 G CA 0.829 45.850 45.100 -0.131 0.000 0.789 12 G HN 0.345 nan 8.290 nan 0.000 0.533 13 G N 0.420 109.203 108.800 -0.028 0.000 2.402 13 G HA2 -0.177 3.729 3.960 -0.090 0.000 0.216 13 G HA3 -0.177 3.729 3.960 -0.090 0.000 0.216 13 G C 1.737 176.730 174.900 0.156 0.000 1.162 13 G CA 1.395 46.532 45.100 0.062 0.000 0.777 13 G HN 0.616 nan 8.290 nan 0.000 0.539 14 Y N 0.531 120.936 120.300 0.175 0.000 2.314 14 Y HA 0.165 4.660 4.550 -0.091 0.000 0.293 14 Y C 2.319 178.358 175.900 0.231 0.000 1.129 14 Y CA 0.675 58.965 58.100 0.317 0.000 1.201 14 Y CB -0.752 37.820 38.460 0.186 0.000 0.999 14 Y HN 0.008 nan 8.280 nan 0.000 0.541 15 V N 1.243 121.126 119.914 -0.051 0.000 2.453 15 V HA -0.175 3.891 4.120 -0.090 0.000 0.247 15 V C 2.860 178.975 176.094 0.035 0.000 1.048 15 V CA 1.557 63.863 62.300 0.011 0.000 1.049 15 V CB -1.304 30.422 31.823 -0.162 0.000 0.672 15 V HN 0.607 nan 8.190 nan 0.000 0.457 16 A N 0.263 123.080 122.820 -0.004 0.000 1.908 16 A HA -0.166 4.099 4.320 -0.090 0.000 0.218 16 A C 2.444 180.022 177.584 -0.010 0.000 1.181 16 A CA 2.213 54.241 52.037 -0.016 0.000 0.627 16 A CB -0.837 18.147 19.000 -0.027 0.000 0.818 16 A HN 0.559 nan 8.150 nan 0.000 0.445 17 A N -0.036 122.792 122.820 0.014 0.000 1.883 17 A HA -0.125 4.141 4.320 -0.090 0.000 0.217 17 A C 2.147 179.702 177.584 -0.047 0.000 1.186 17 A CA 1.644 53.641 52.037 -0.067 0.000 0.624 17 A CB -0.649 18.244 19.000 -0.178 0.000 0.822 17 A HN 0.515 nan 8.150 nan 0.000 0.444 18 I N -1.244 119.365 120.570 0.065 0.000 2.226 18 I HA -0.234 3.881 4.170 -0.090 0.000 0.245 18 I C 2.689 178.827 176.117 0.036 0.000 1.100 18 I CA 1.699 63.047 61.300 0.080 0.000 1.374 18 I CB -0.272 37.834 38.000 0.178 0.000 1.057 18 I HN 0.272 nan 8.210 nan 0.000 0.413 19 R N 1.685 122.202 120.500 0.028 0.000 2.096 19 R HA -0.098 4.188 4.340 -0.090 0.000 0.235 19 R C 2.174 178.463 176.300 -0.018 0.000 1.127 19 R CA 1.794 57.899 56.100 0.007 0.000 0.968 19 R CB -0.747 29.552 30.300 -0.001 0.000 0.861 19 R HN 0.350 nan 8.270 nan 0.000 0.440 20 A N 0.165 122.962 122.820 -0.038 0.000 1.902 20 A HA -0.045 4.221 4.320 -0.090 0.000 0.217 20 A C 2.362 179.922 177.584 -0.041 0.000 1.181 20 A CA 1.815 53.818 52.037 -0.057 0.000 0.623 20 A CB -1.037 17.919 19.000 -0.073 0.000 0.818 20 A HN 0.468 nan 8.150 nan 0.000 0.443 21 A N -0.615 122.182 122.820 -0.037 0.000 1.930 21 A HA -0.193 4.072 4.320 -0.090 0.000 0.217 21 A C 2.077 179.653 177.584 -0.013 0.000 1.175 21 A CA 1.545 53.565 52.037 -0.029 0.000 0.627 21 A CB -0.565 18.412 19.000 -0.038 0.000 0.815 21 A HN 0.662 nan 8.150 nan 0.000 0.443 22 Q N -0.518 119.280 119.800 -0.005 0.000 2.226 22 Q HA -0.001 4.285 4.340 -0.090 0.000 0.204 22 Q C 1.459 177.457 176.000 -0.004 0.000 0.975 22 Q CA 0.958 56.763 55.803 0.003 0.000 0.866 22 Q CB -0.249 28.496 28.738 0.013 0.000 0.915 22 Q HN 0.651 nan 8.270 nan 0.000 0.440 23 L N -0.886 120.328 121.223 -0.015 0.000 2.591 23 L HA 0.164 4.450 4.340 -0.090 0.000 0.228 23 L C 1.030 177.888 176.870 -0.021 0.000 1.133 23 L CA 0.391 55.217 54.840 -0.022 0.000 0.880 23 L CB 0.128 42.163 42.059 -0.040 0.000 1.033 23 L HN 0.409 nan 8.230 nan 0.000 0.450 24 G N -0.265 108.526 108.800 -0.014 0.000 2.159 24 G HA2 -0.253 3.653 3.960 -0.090 0.000 0.227 24 G HA3 -0.253 3.653 3.960 -0.090 0.000 0.227 24 G C 0.253 175.152 174.900 -0.002 0.000 0.986 24 G CA -0.276 44.819 45.100 -0.008 0.000 0.651 24 G HN 0.205 nan 8.290 nan 0.000 0.523 25 M N 0.222 119.819 119.600 -0.004 0.000 2.255 25 M HA 0.350 4.776 4.480 -0.090 0.000 0.336 25 M C 0.628 176.944 176.300 0.027 0.000 1.135 25 M CA -0.160 55.148 55.300 0.015 0.000 1.145 25 M CB 1.117 33.720 32.600 0.004 0.000 1.473 25 M HN 0.116 nan 8.290 nan 0.000 0.462 26 K N 2.535 122.974 120.400 0.066 0.000 2.267 26 K HA 0.465 4.731 4.320 -0.090 0.000 0.282 26 K C -1.624 175.075 176.600 0.166 0.000 1.078 26 K CA -0.349 56.002 56.287 0.106 0.000 0.903 26 K CB 0.589 33.158 32.500 0.114 0.000 1.111 26 K HN 0.541 nan 8.250 nan 0.000 0.475 27 V N 2.699 122.655 119.914 0.070 0.000 2.581 27 V HA 0.624 4.690 4.120 -0.090 0.000 0.303 27 V C 0.450 176.371 176.094 -0.287 0.000 1.041 27 V CA -0.891 61.362 62.300 -0.079 0.000 0.907 27 V CB 1.740 33.468 31.823 -0.158 0.000 0.994 27 V HN 0.908 nan 8.190 nan 0.000 0.442 28 G N 2.035 110.422 108.800 -0.689 0.000 2.566 28 G HA2 0.661 4.567 3.960 -0.090 0.000 0.311 28 G HA3 0.661 4.567 3.960 -0.090 0.000 0.311 28 G C -1.529 173.108 174.900 -0.440 0.000 1.322 28 G CA -0.525 44.013 45.100 -0.936 0.000 0.969 28 G HN 0.560 nan 8.290 nan 0.000 0.490 29 V N 1.694 121.482 119.914 -0.209 0.000 2.588 29 V HA 0.514 4.580 4.120 -0.090 0.000 0.304 29 V C -0.343 175.795 176.094 0.073 0.000 1.042 29 V CA -0.722 61.541 62.300 -0.063 0.000 0.877 29 V CB 1.887 33.701 31.823 -0.014 0.000 0.996 29 V HN 0.595 nan 8.190 nan 0.000 0.425 30 V N 3.627 123.574 119.914 0.054 0.000 2.417 30 V HA 0.677 4.743 4.120 -0.090 0.000 0.291 30 V C -0.430 175.709 176.094 0.076 0.000 1.024 30 V CA -0.473 61.873 62.300 0.075 0.000 0.861 30 V CB 1.615 33.438 31.823 -0.001 0.000 0.985 30 V HN 0.967 nan 8.190 nan 0.000 0.436 31 E N 3.747 123.999 120.200 0.086 0.000 2.275 31 E HA 0.403 4.699 4.350 -0.090 0.000 0.270 31 E C 0.531 177.161 176.600 0.051 0.000 0.882 31 E CA -0.717 55.725 56.400 0.070 0.000 0.758 31 E CB 1.895 31.643 29.700 0.080 0.000 1.195 31 E HN 0.610 nan 8.360 nan 0.000 0.419 32 K N 2.669 123.093 120.400 0.039 0.000 2.228 32 K HA 0.139 4.405 4.320 -0.090 0.000 0.202 32 K C 0.114 176.720 176.600 0.010 0.000 1.051 32 K CA 0.346 56.650 56.287 0.029 0.000 0.960 32 K CB 0.160 32.681 32.500 0.035 0.000 0.743 32 K HN 0.312 nan 8.250 nan 0.000 0.458 33 E N 1.944 122.143 120.200 -0.001 0.000 2.349 33 E HA 0.025 4.321 4.350 -0.090 0.000 0.265 33 E C 0.390 176.982 176.600 -0.013 0.000 1.064 33 E CA -0.099 56.291 56.400 -0.017 0.000 0.886 33 E CB 1.595 31.276 29.700 -0.032 0.000 1.036 33 E HN 0.133 nan 8.360 nan 0.000 0.413 34 K N 1.041 121.428 120.400 -0.021 0.000 2.057 34 K HA -0.078 4.188 4.320 -0.090 0.000 0.207 34 K C 0.426 177.006 176.600 -0.033 0.000 1.049 34 K CA 1.158 57.432 56.287 -0.021 0.000 0.931 34 K CB 0.145 32.630 32.500 -0.025 0.000 0.714 34 K HN 0.456 nan 8.250 nan 0.000 0.440 35 A N 1.144 123.938 122.820 -0.045 0.000 2.303 35 A HA 0.489 4.755 4.320 -0.090 0.000 0.317 35 A C -0.338 177.200 177.584 -0.077 0.000 1.149 35 A CA -0.772 51.224 52.037 -0.067 0.000 0.822 35 A CB 0.599 19.556 19.000 -0.071 0.000 1.131 35 A HN 0.267 nan 8.150 nan 0.000 0.493 36 L N 0.798 121.945 121.223 -0.127 0.000 2.468 36 L HA 0.610 4.896 4.340 -0.090 0.000 0.254 36 L C 1.493 178.273 176.870 -0.150 0.000 1.171 36 L CA 0.666 55.412 54.840 -0.158 0.000 0.809 36 L CB 0.720 42.573 42.059 -0.344 0.000 1.155 36 L HN 1.139 nan 8.230 nan 0.000 0.473 37 G N -0.645 108.108 108.800 -0.079 0.000 2.284 37 G HA2 0.048 3.954 3.960 -0.090 0.000 0.201 37 G HA3 0.048 3.954 3.960 -0.090 0.000 0.201 37 G C 0.579 175.548 174.900 0.115 0.000 0.998 37 G CA -0.140 44.965 45.100 0.009 0.000 0.651 37 G HN 1.405 nan 8.290 nan 0.000 0.489 38 G N -0.713 108.123 108.800 0.060 0.000 2.601 38 G HA2 -0.058 3.848 3.960 -0.090 0.000 0.252 38 G HA3 -0.058 3.848 3.960 -0.090 0.000 0.252 38 G C 0.997 175.902 174.900 0.009 0.000 1.294 38 G CA 1.144 46.267 45.100 0.040 0.000 0.912 38 G HN 1.271 nan 8.290 nan 0.000 0.574 39 T N -0.482 114.071 114.554 -0.002 0.000 2.652 39 T HA -0.223 4.073 4.350 -0.090 0.000 0.267 39 T C 2.473 177.173 174.700 -0.000 0.000 1.039 39 T CA 2.580 64.672 62.100 -0.014 0.000 1.153 39 T CB -0.714 68.144 68.868 -0.016 0.000 0.863 39 T HN 0.980 nan 8.240 nan 0.000 0.428 40 c N 0.887 119.499 118.600 0.019 0.000 2.393 40 c HA -0.093 4.423 4.570 -0.090 0.000 0.276 40 c C 2.543 176.641 174.090 0.014 0.000 1.215 40 c CA 0.815 57.159 56.329 0.026 0.000 1.743 40 c CB -1.352 41.187 42.510 0.049 0.000 2.044 40 c HN 0.422 nan 8.230 nan 0.000 0.464 41 L N 0.456 121.693 121.223 0.024 0.000 2.095 41 L HA 0.068 4.354 4.340 -0.090 0.000 0.204 41 L C 2.793 179.641 176.870 -0.036 0.000 1.080 41 L CA 1.665 56.499 54.840 -0.011 0.000 0.759 41 L CB -0.810 41.237 42.059 -0.019 0.000 0.914 41 L HN 0.294 nan 8.230 nan 0.000 0.439 42 R N -0.761 119.719 120.500 -0.032 0.000 2.062 42 R HA 0.033 4.319 4.340 -0.090 0.000 0.226 42 R C 1.007 177.283 176.300 -0.041 0.000 1.125 42 R CA 1.638 57.712 56.100 -0.043 0.000 0.966 42 R CB -0.024 30.250 30.300 -0.043 0.000 0.861 42 R HN 0.353 nan 8.270 nan 0.000 0.433 43 V N -4.268 115.626 119.914 -0.033 0.000 3.157 43 V HA 0.499 4.565 4.120 -0.090 0.000 0.361 43 V C 0.097 176.178 176.094 -0.022 0.000 1.421 43 V CA -0.035 62.246 62.300 -0.031 0.000 1.213 43 V CB 0.688 32.492 31.823 -0.032 0.000 1.164 43 V HN 0.280 nan 8.190 nan 0.000 0.559 44 G N 0.003 108.792 108.800 -0.017 0.000 3.244 44 G HA2 0.195 4.101 3.960 -0.090 0.000 0.197 44 G HA3 0.195 4.101 3.960 -0.090 0.000 0.197 44 G C 1.047 175.943 174.900 -0.007 0.000 1.531 44 G CA 0.726 45.823 45.100 -0.005 0.000 0.747 44 G HN 0.286 nan 8.290 nan 0.000 0.763 45 c N 1.088 119.689 118.600 0.002 0.000 2.376 45 c HA -0.092 4.424 4.570 -0.090 0.000 0.275 45 c C 2.802 176.857 174.090 -0.057 0.000 1.200 45 c CA 0.575 56.896 56.329 -0.013 0.000 1.756 45 c CB -1.269 41.241 42.510 -0.000 0.000 2.050 45 c HN 0.406 nan 8.230 nan 0.000 0.460 46 I N 2.353 122.890 120.570 -0.054 0.000 2.090 46 I HA -0.110 4.006 4.170 -0.090 0.000 0.236 46 I C 0.201 176.268 176.117 -0.084 0.000 1.064 46 I CA 1.806 63.060 61.300 -0.077 0.000 1.324 46 I CB -2.866 35.092 38.000 -0.070 0.000 1.044 46 I HN 0.251 nan 8.210 nan 0.000 0.399 47 P HA -0.107 nan 4.420 nan 0.000 0.217 47 P C 1.869 179.130 177.300 -0.065 0.000 1.150 47 P CA 2.022 65.079 63.100 -0.072 0.000 0.832 47 P CB -0.108 31.558 31.700 -0.058 0.000 0.787 48 S N 0.230 115.898 115.700 -0.054 0.000 2.368 48 S HA -0.126 4.290 4.470 -0.090 0.000 0.225 48 S C 2.033 176.596 174.600 -0.061 0.000 1.030 48 S CA 1.140 59.311 58.200 -0.048 0.000 0.999 48 S CB -0.905 62.285 63.200 -0.017 0.000 0.844 48 S HN -0.001 nan 8.310 nan 0.000 0.459 49 K N 2.002 122.351 120.400 -0.085 0.000 2.148 49 K HA 0.317 4.583 4.320 -0.090 0.000 0.204 49 K C 2.320 178.875 176.600 -0.075 0.000 1.050 49 K CA 1.046 57.261 56.287 -0.119 0.000 0.942 49 K CB -0.874 31.488 32.500 -0.229 0.000 0.724 49 K HN 0.493 nan 8.250 nan 0.000 0.446 50 A N 0.605 123.388 122.820 -0.061 0.000 1.877 50 A HA -0.131 4.134 4.320 -0.090 0.000 0.216 50 A C 2.075 179.668 177.584 0.016 0.000 1.186 50 A CA 1.323 53.359 52.037 -0.002 0.000 0.620 50 A CB -0.648 18.311 19.000 -0.069 0.000 0.822 50 A HN 0.199 nan 8.150 nan 0.000 0.443 51 L N -0.838 120.358 121.223 -0.046 0.000 2.056 51 L HA -0.151 4.134 4.340 -0.090 0.000 0.207 51 L C 2.584 179.386 176.870 -0.113 0.000 1.078 51 L CA 0.928 55.708 54.840 -0.100 0.000 0.749 51 L CB -0.533 41.423 42.059 -0.172 0.000 0.901 51 L HN 0.367 nan 8.230 nan 0.000 0.433 52 L N -0.719 120.454 121.223 -0.083 0.000 2.017 52 L HA -0.181 4.105 4.340 -0.090 0.000 0.208 52 L C 2.791 179.642 176.870 -0.031 0.000 1.073 52 L CA 1.092 55.897 54.840 -0.058 0.000 0.745 52 L CB -0.484 41.572 42.059 -0.005 0.000 0.894 52 L HN 0.239 nan 8.230 nan 0.000 0.432 53 E N -0.121 120.068 120.200 -0.019 0.000 2.051 53 E HA -0.201 4.095 4.350 -0.090 0.000 0.192 53 E C 2.243 178.824 176.600 -0.031 0.000 0.991 53 E CA 2.119 58.513 56.400 -0.009 0.000 0.799 53 E CB -0.451 29.247 29.700 -0.003 0.000 0.748 53 E HN 0.600 nan 8.360 nan 0.000 0.449 54 T N -0.750 113.777 114.554 -0.045 0.000 2.857 54 T HA -0.116 4.180 4.350 -0.090 0.000 0.266 54 T C 2.151 176.809 174.700 -0.071 0.000 1.048 54 T CA 1.968 64.023 62.100 -0.075 0.000 1.139 54 T CB -0.763 68.050 68.868 -0.092 0.000 0.874 54 T HN 0.214 nan 8.240 nan 0.000 0.455 55 T N 0.071 114.574 114.554 -0.085 0.000 2.867 55 T HA -0.037 4.258 4.350 -0.090 0.000 0.268 55 T C 1.865 176.542 174.700 -0.037 0.000 1.057 55 T CA 1.324 63.370 62.100 -0.090 0.000 1.136 55 T CB -0.408 68.357 68.868 -0.172 0.000 0.874 55 T HN 0.440 nan 8.240 nan 0.000 0.466 56 E N 1.591 121.769 120.200 -0.036 0.000 2.110 56 E HA -0.119 4.177 4.350 -0.090 0.000 0.193 56 E C 2.409 179.006 176.600 -0.005 0.000 0.988 56 E CA 1.042 57.436 56.400 -0.011 0.000 0.804 56 E CB -0.225 29.458 29.700 -0.029 0.000 0.745 56 E HN 0.299 nan 8.360 nan 0.000 0.458 57 R N 0.122 120.606 120.500 -0.027 0.000 2.092 57 R HA 0.003 4.289 4.340 -0.090 0.000 0.231 57 R C 2.557 178.846 176.300 -0.018 0.000 1.119 57 R CA 1.243 57.322 56.100 -0.034 0.000 0.970 57 R CB -0.714 29.559 30.300 -0.046 0.000 0.864 57 R HN 0.370 nan 8.270 nan 0.000 0.440 58 I N -0.256 120.312 120.570 -0.005 0.000 2.252 58 I HA -0.301 3.815 4.170 -0.090 0.000 0.245 58 I C 2.337 178.482 176.117 0.047 0.000 1.102 58 I CA 1.176 62.480 61.300 0.006 0.000 1.385 58 I CB -0.413 37.588 38.000 0.001 0.000 1.064 58 I HN 0.033 nan 8.210 nan 0.000 0.414 59 Y N 2.129 122.386 120.300 -0.071 0.000 2.128 59 Y HA -0.273 4.223 4.550 -0.090 0.000 0.284 59 Y C 2.550 178.415 175.900 -0.059 0.000 1.154 59 Y CA 1.639 59.702 58.100 -0.063 0.000 1.149 59 Y CB -0.180 38.245 38.460 -0.058 0.000 0.976 59 Y HN 0.131 nan 8.280 nan 0.000 0.505 60 E N -0.022 120.150 120.200 -0.046 0.000 2.110 60 E HA -0.172 4.124 4.350 -0.090 0.000 0.193 60 E C 2.383 178.908 176.600 -0.126 0.000 0.988 60 E CA 1.068 57.389 56.400 -0.133 0.000 0.804 60 E CB -0.682 28.962 29.700 -0.093 0.000 0.745 60 E HN 0.553 nan 8.360 nan 0.000 0.458 61 A N 1.481 124.250 122.820 -0.084 0.000 1.930 61 A HA -0.168 4.098 4.320 -0.090 0.000 0.217 61 A C 2.063 179.595 177.584 -0.087 0.000 1.175 61 A CA 1.322 53.317 52.037 -0.070 0.000 0.627 61 A CB -0.219 18.754 19.000 -0.046 0.000 0.815 61 A HN 0.099 nan 8.150 nan 0.000 0.443 62 K N -0.392 119.941 120.400 -0.112 0.000 2.103 62 K HA -0.052 4.214 4.320 -0.090 0.000 0.204 62 K C 1.803 178.303 176.600 -0.167 0.000 1.052 62 K CA 1.018 57.233 56.287 -0.120 0.000 0.945 62 K CB -0.087 32.350 32.500 -0.106 0.000 0.722 62 K HN 0.188 nan 8.250 nan 0.000 0.443 63 K N 0.171 120.411 120.400 -0.267 0.000 2.148 63 K HA -0.018 4.248 4.320 -0.090 0.000 0.204 63 K C 0.897 177.414 176.600 -0.139 0.000 1.050 63 K CA 0.874 57.010 56.287 -0.251 0.000 0.942 63 K CB 0.010 32.299 32.500 -0.352 0.000 0.724 63 K HN 0.357 nan 8.250 nan 0.000 0.446 64 G N 0.431 109.161 108.800 -0.116 0.000 2.627 64 G HA2 -0.024 3.882 3.960 -0.090 0.000 0.680 64 G HA3 -0.024 3.882 3.960 -0.090 0.000 0.680 64 G C -1.306 173.558 174.900 -0.060 0.000 1.341 64 G CA -0.983 44.074 45.100 -0.072 0.000 0.835 64 G HN 0.026 nan 8.290 nan 0.000 0.643 65 L N 1.838 123.035 121.223 -0.043 0.000 2.317 65 L HA 0.553 4.839 4.340 -0.090 0.000 0.281 65 L C 0.946 177.805 176.870 -0.020 0.000 1.024 65 L CA -1.023 53.799 54.840 -0.031 0.000 0.810 65 L CB 1.640 43.682 42.059 -0.028 0.000 1.240 65 L HN 0.524 nan 8.230 nan 0.000 0.427 66 L N 3.206 124.422 121.223 -0.012 0.000 2.540 66 L HA 0.105 4.391 4.340 -0.090 0.000 0.276 66 L C 1.291 178.158 176.870 -0.004 0.000 1.212 66 L CA 0.847 55.685 54.840 -0.004 0.000 0.893 66 L CB 0.224 42.286 42.059 0.004 0.000 1.138 66 L HN 1.019 nan 8.230 nan 0.000 0.491 67 G N 2.149 110.947 108.800 -0.004 0.000 2.159 67 G HA2 -0.104 3.801 3.960 -0.090 0.000 0.256 67 G HA3 -0.104 3.801 3.960 -0.090 0.000 0.256 67 G C 0.042 174.939 174.900 -0.006 0.000 0.977 67 G CA 0.106 45.204 45.100 -0.003 0.000 0.652 67 G HN 1.114 nan 8.290 nan 0.000 0.531 68 A N -1.121 121.694 122.820 -0.009 0.000 2.602 68 A HA 0.861 5.127 4.320 -0.090 0.000 0.290 68 A C -0.721 176.854 177.584 -0.014 0.000 1.114 68 A CA -0.488 51.542 52.037 -0.011 0.000 0.683 68 A CB 1.230 20.222 19.000 -0.013 0.000 1.281 68 A HN 0.442 nan 8.150 nan 0.000 0.416 69 K N 0.330 120.721 120.400 -0.014 0.000 2.397 69 K HA 0.631 4.897 4.320 -0.090 0.000 0.253 69 K C -1.608 174.981 176.600 -0.018 0.000 0.932 69 K CA -0.665 55.612 56.287 -0.016 0.000 0.795 69 K CB 2.506 34.999 32.500 -0.013 0.000 1.159 69 K HN 0.357 nan 8.250 nan 0.000 0.424 70 V N 3.909 123.810 119.914 -0.021 0.000 2.378 70 V HA 0.167 4.233 4.120 -0.090 0.000 0.288 70 V C 0.775 176.857 176.094 -0.020 0.000 1.016 70 V CA -0.726 61.561 62.300 -0.022 0.000 0.840 70 V CB 1.269 33.076 31.823 -0.028 0.000 0.994 70 V HN 0.748 nan 8.190 nan 0.000 0.431 71 K N 3.053 123.444 120.400 -0.016 0.000 2.097 71 K HA 0.141 4.407 4.320 -0.090 0.000 0.206 71 K C 0.894 177.485 176.600 -0.014 0.000 1.049 71 K CA 1.211 57.490 56.287 -0.013 0.000 0.933 71 K CB 0.187 32.680 32.500 -0.010 0.000 0.717 71 K HN 0.846 nan 8.250 nan 0.000 0.442 72 G N -0.323 108.469 108.800 -0.015 0.000 2.702 72 G HA2 0.428 4.334 3.960 -0.090 0.000 0.296 72 G HA3 0.428 4.334 3.960 -0.090 0.000 0.296 72 G C -1.804 173.087 174.900 -0.015 0.000 1.463 72 G CA -0.676 44.416 45.100 -0.014 0.000 0.890 72 G HN -0.112 nan 8.290 nan 0.000 0.534 73 V N 1.011 120.917 119.914 -0.014 0.000 2.443 73 V HA 0.526 4.592 4.120 -0.090 0.000 0.293 73 V C -0.274 175.817 176.094 -0.005 0.000 1.021 73 V CA -0.678 61.614 62.300 -0.013 0.000 0.848 73 V CB 1.562 33.374 31.823 -0.018 0.000 0.998 73 V HN 0.825 nan 8.190 nan 0.000 0.424 74 E N 3.834 124.032 120.200 -0.003 0.000 2.145 74 E HA 0.483 4.779 4.350 -0.090 0.000 0.270 74 E C -0.950 175.654 176.600 0.007 0.000 0.906 74 E CA -0.903 55.500 56.400 0.004 0.000 0.761 74 E CB 1.809 31.511 29.700 0.004 0.000 1.116 74 E HN 0.608 nan 8.360 nan 0.000 0.408 75 L N 4.377 125.610 121.223 0.016 0.000 2.416 75 L HA 0.191 4.476 4.340 -0.090 0.000 0.272 75 L C -0.456 176.430 176.870 0.025 0.000 1.161 75 L CA 0.601 55.454 54.840 0.021 0.000 0.845 75 L CB 0.961 43.042 42.059 0.038 0.000 1.119 75 L HN 0.482 nan 8.230 nan 0.000 0.464 76 D N 4.188 124.601 120.400 0.022 0.000 2.434 76 D HA 0.069 4.654 4.640 -0.090 0.000 0.275 76 D C 0.847 177.170 176.300 0.038 0.000 1.172 76 D CA -0.414 53.602 54.000 0.026 0.000 0.916 76 D CB 0.671 41.480 40.800 0.015 0.000 1.041 76 D HN 0.583 nan 8.370 nan 0.000 0.501 77 L N 4.753 126.012 121.223 0.061 0.000 2.043 77 L HA -0.006 4.280 4.340 -0.090 0.000 0.212 77 L C -0.988 175.929 176.870 0.078 0.000 1.075 77 L CA 2.103 56.996 54.840 0.088 0.000 0.752 77 L CB -0.994 41.148 42.059 0.138 0.000 0.891 77 L HN 0.283 nan 8.230 nan 0.000 0.432 78 P HA -0.144 nan 4.420 nan 0.000 0.215 78 P C 1.520 178.848 177.300 0.047 0.000 1.153 78 P CA 1.949 65.082 63.100 0.055 0.000 0.853 78 P CB -0.138 31.587 31.700 0.043 0.000 0.788 79 A N -0.955 121.888 122.820 0.039 0.000 1.930 79 A HA -0.149 4.116 4.320 -0.090 0.000 0.217 79 A C 2.120 179.733 177.584 0.049 0.000 1.175 79 A CA 1.210 53.268 52.037 0.035 0.000 0.627 79 A CB -1.598 17.413 19.000 0.019 0.000 0.815 79 A HN 0.132 nan 8.150 nan 0.000 0.443 80 L N -0.890 120.357 121.223 0.041 0.000 2.017 80 L HA -0.140 4.146 4.340 -0.090 0.000 0.208 80 L C 2.378 179.288 176.870 0.067 0.000 1.073 80 L CA 1.908 56.773 54.840 0.041 0.000 0.745 80 L CB -0.373 41.691 42.059 0.009 0.000 0.894 80 L HN 0.287 nan 8.230 nan 0.000 0.432 81 M N -1.025 118.612 119.600 0.061 0.000 2.229 81 M HA -0.059 4.367 4.480 -0.090 0.000 0.264 81 M C 2.388 178.711 176.300 0.038 0.000 1.063 81 M CA 1.492 56.824 55.300 0.053 0.000 1.114 81 M CB -1.507 31.135 32.600 0.071 0.000 1.387 81 M HN 0.426 nan 8.290 nan 0.000 0.420 82 A N -0.716 122.132 122.820 0.047 0.000 1.902 82 A HA -0.228 4.038 4.320 -0.090 0.000 0.217 82 A C 2.009 179.614 177.584 0.035 0.000 1.181 82 A CA 2.210 54.267 52.037 0.034 0.000 0.623 82 A CB -1.065 17.958 19.000 0.038 0.000 0.818 82 A HN 0.581 nan 8.150 nan 0.000 0.443 83 H N 0.120 119.177 119.070 -0.021 0.000 2.321 83 H HA -0.119 4.382 4.556 -0.092 0.000 0.300 83 H C 2.034 177.341 175.328 -0.036 0.000 1.087 83 H CA 2.243 58.273 56.048 -0.030 0.000 1.319 83 H CB -0.152 29.590 29.762 -0.034 0.000 1.379 83 H HN 0.452 nan 8.280 nan 0.000 0.501 84 K N -0.073 120.244 120.400 -0.139 0.000 2.032 84 K HA -0.183 4.082 4.320 -0.090 0.000 0.209 84 K C 1.524 178.021 176.600 -0.170 0.000 1.048 84 K CA 2.022 58.200 56.287 -0.182 0.000 0.927 84 K CB -0.137 32.326 32.500 -0.062 0.000 0.712 84 K HN 0.358 nan 8.250 nan 0.000 0.441 85 D N 0.561 120.899 120.400 -0.102 0.000 2.144 85 D HA -0.155 4.430 4.640 -0.090 0.000 0.199 85 D C 1.818 178.055 176.300 -0.105 0.000 0.984 85 D CA 1.065 55.015 54.000 -0.083 0.000 0.834 85 D CB -0.044 40.729 40.800 -0.044 0.000 0.955 85 D HN 0.305 nan 8.370 nan 0.000 0.465 86 K N 0.673 120.999 120.400 -0.123 0.000 2.097 86 K HA -0.090 4.175 4.320 -0.090 0.000 0.206 86 K C 1.934 178.439 176.600 -0.158 0.000 1.049 86 K CA 0.699 56.915 56.287 -0.117 0.000 0.933 86 K CB 0.107 32.554 32.500 -0.088 0.000 0.717 86 K HN -0.073 nan 8.250 nan 0.000 0.442 87 V N 0.608 120.371 119.914 -0.252 0.000 2.307 87 V HA -0.210 3.856 4.120 -0.090 0.000 0.245 87 V C 2.292 178.289 176.094 -0.161 0.000 1.045 87 V CA 1.409 63.568 62.300 -0.236 0.000 1.024 87 V CB -0.113 31.509 31.823 -0.335 0.000 0.651 87 V HN 0.148 nan 8.190 nan 0.000 0.449 88 V N -0.396 119.430 119.914 -0.147 0.000 2.343 88 V HA -0.283 3.783 4.120 -0.090 0.000 0.247 88 V C 2.568 178.599 176.094 -0.104 0.000 1.051 88 V CA 2.033 64.266 62.300 -0.112 0.000 1.036 88 V CB -0.648 31.119 31.823 -0.095 0.000 0.654 88 V HN 0.516 nan 8.190 nan 0.000 0.451 89 Q N -0.053 119.687 119.800 -0.099 0.000 2.096 89 Q HA -0.213 4.073 4.340 -0.090 0.000 0.204 89 Q C 2.339 178.284 176.000 -0.093 0.000 0.982 89 Q CA 2.256 58.007 55.803 -0.086 0.000 0.850 89 Q CB -0.413 28.281 28.738 -0.074 0.000 0.901 89 Q HN 0.630 nan 8.270 nan 0.000 0.422 90 A N 1.082 123.843 122.820 -0.100 0.000 1.902 90 A HA -0.174 4.091 4.320 -0.090 0.000 0.217 90 A C 1.910 179.425 177.584 -0.115 0.000 1.181 90 A CA 1.456 53.432 52.037 -0.102 0.000 0.623 90 A CB -0.584 18.356 19.000 -0.101 0.000 0.818 90 A HN 0.449 nan 8.150 nan 0.000 0.443 91 N N -0.311 118.317 118.700 -0.119 0.000 2.142 91 N HA -0.147 4.539 4.740 -0.090 0.000 0.186 91 N C 2.022 177.433 175.510 -0.164 0.000 1.023 91 N CA 2.165 55.136 53.050 -0.131 0.000 0.852 91 N CB -0.357 38.062 38.487 -0.114 0.000 0.998 91 N HN 0.723 nan 8.380 nan 0.000 0.424 92 T N -0.794 113.670 114.554 -0.150 0.000 2.821 92 T HA -0.109 4.187 4.350 -0.090 0.000 0.267 92 T C 1.834 176.432 174.700 -0.171 0.000 1.046 92 T CA 0.959 62.955 62.100 -0.173 0.000 1.139 92 T CB -0.308 68.481 68.868 -0.132 0.000 0.871 92 T HN 0.208 nan 8.240 nan 0.000 0.454 93 Q N 0.805 120.531 119.800 -0.123 0.000 2.167 93 Q HA 0.063 4.349 4.340 -0.090 0.000 0.202 93 Q C 2.705 178.660 176.000 -0.073 0.000 0.970 93 Q CA 1.179 56.931 55.803 -0.085 0.000 0.855 93 Q CB -0.543 28.157 28.738 -0.064 0.000 0.911 93 Q HN 0.743 nan 8.270 nan 0.000 0.438 94 G N 0.170 108.898 108.800 -0.120 0.000 2.418 94 G HA2 -0.205 3.701 3.960 -0.090 0.000 0.217 94 G HA3 -0.205 3.701 3.960 -0.090 0.000 0.217 94 G C 1.476 176.306 174.900 -0.116 0.000 1.158 94 G CA 0.769 45.801 45.100 -0.113 0.000 0.771 94 G HN 0.208 nan 8.290 nan 0.000 0.545 95 V N 0.682 120.427 119.914 -0.281 0.000 2.427 95 V HA -0.142 3.924 4.120 -0.090 0.000 0.248 95 V C 2.639 178.468 176.094 -0.441 0.000 1.051 95 V CA 1.970 63.977 62.300 -0.489 0.000 1.048 95 V CB -0.435 30.903 31.823 -0.809 0.000 0.666 95 V HN 0.445 nan 8.190 nan 0.000 0.456 96 E N -0.506 119.518 120.200 -0.294 0.000 2.077 96 E HA -0.245 4.051 4.350 -0.090 0.000 0.193 96 E C 2.059 178.651 176.600 -0.013 0.000 0.989 96 E CA 1.581 57.875 56.400 -0.177 0.000 0.800 96 E CB -0.234 29.408 29.700 -0.097 0.000 0.746 96 E HN 0.630 nan 8.360 nan 0.000 0.452 97 F N 1.484 121.373 119.950 -0.103 0.000 2.095 97 F HA -0.200 4.273 4.527 -0.090 0.000 0.298 97 F C 2.046 177.846 175.800 -0.000 0.000 1.104 97 F CA 1.291 59.265 58.000 -0.044 0.000 1.232 97 F CB -0.067 38.900 39.000 -0.055 0.000 0.987 97 F HN -0.084 nan 8.300 nan 0.000 0.475 98 L N -1.075 120.283 121.223 0.226 0.000 2.083 98 L HA -0.233 4.053 4.340 -0.090 0.000 0.209 98 L C 2.487 179.494 176.870 0.229 0.000 1.083 98 L CA 1.274 56.233 54.840 0.199 0.000 0.752 98 L CB -0.807 41.356 42.059 0.175 0.000 0.899 98 L HN 0.190 nan 8.230 nan 0.000 0.433 99 F N 0.462 120.390 119.950 -0.038 0.000 2.102 99 F HA -0.241 4.232 4.527 -0.090 0.000 0.298 99 F C 2.602 178.353 175.800 -0.082 0.000 1.105 99 F CA 0.937 58.909 58.000 -0.047 0.000 1.239 99 F CB -0.039 38.932 39.000 -0.048 0.000 0.991 99 F HN -0.021 nan 8.300 nan 0.000 0.474 100 K N 0.384 120.829 120.400 0.076 0.000 2.057 100 K HA -0.229 4.037 4.320 -0.090 0.000 0.207 100 K C 1.898 178.420 176.600 -0.129 0.000 1.049 100 K CA 1.400 57.649 56.287 -0.063 0.000 0.931 100 K CB -0.249 32.167 32.500 -0.141 0.000 0.714 100 K HN 0.126 nan 8.250 nan 0.000 0.440 101 K N 1.010 121.291 120.400 -0.199 0.000 2.097 101 K HA -0.093 4.173 4.320 -0.090 0.000 0.206 101 K C 1.274 177.835 176.600 -0.066 0.000 1.049 101 K CA 1.199 57.376 56.287 -0.183 0.000 0.933 101 K CB 0.119 32.499 32.500 -0.200 0.000 0.717 101 K HN 0.097 nan 8.250 nan 0.000 0.442 102 N N -0.032 118.656 118.700 -0.021 0.000 2.322 102 N HA 0.018 4.704 4.740 -0.090 0.000 0.194 102 N C 0.141 175.629 175.510 -0.036 0.000 1.126 102 N CA 0.870 53.913 53.050 -0.011 0.000 0.845 102 N CB 0.984 39.481 38.487 0.017 0.000 0.976 102 N HN 0.428 nan 8.380 nan 0.000 0.475 103 G N 1.679 110.453 108.800 -0.045 0.000 2.246 103 G HA2 -0.269 3.637 3.960 -0.090 0.000 0.273 103 G HA3 -0.269 3.637 3.960 -0.090 0.000 0.273 103 G C -0.057 174.803 174.900 -0.066 0.000 1.055 103 G CA -0.111 44.963 45.100 -0.045 0.000 0.851 103 G HN 0.327 nan 8.290 nan 0.000 0.500 104 I N 0.994 121.489 120.570 -0.124 0.000 2.315 104 I HA 0.535 4.651 4.170 -0.090 0.000 0.291 104 I C 0.935 176.931 176.117 -0.201 0.000 1.006 104 I CA -0.437 60.707 61.300 -0.260 0.000 1.265 104 I CB 1.537 39.156 38.000 -0.635 0.000 1.387 104 I HN 0.320 nan 8.210 nan 0.000 0.475 105 A N 7.467 130.200 122.820 -0.145 0.000 2.363 105 A HA 0.552 4.818 4.320 -0.090 0.000 0.270 105 A C -0.122 177.344 177.584 -0.197 0.000 1.121 105 A CA -0.371 51.600 52.037 -0.110 0.000 0.800 105 A CB 0.628 19.661 19.000 0.055 0.000 1.052 105 A HN 0.682 nan 8.150 nan 0.000 0.493 106 R N 1.777 122.162 120.500 -0.192 0.000 2.562 106 R HA 0.398 4.684 4.340 -0.090 0.000 0.298 106 R C -1.452 174.667 176.300 -0.300 0.000 0.961 106 R CA -0.386 55.645 56.100 -0.116 0.000 0.881 106 R CB 0.855 31.204 30.300 0.082 0.000 1.159 106 R HN 0.937 nan 8.270 nan 0.000 0.450 107 H N 2.669 121.756 119.070 0.027 0.000 2.538 107 H HA 0.215 4.716 4.556 -0.091 0.000 0.353 107 H C -0.796 174.547 175.328 0.025 0.000 1.109 107 H CA -0.588 55.475 56.048 0.025 0.000 1.192 107 H CB 2.506 32.276 29.762 0.013 0.000 1.555 107 H HN 0.441 nan 8.280 nan 0.000 0.518 108 Q N 2.033 121.906 119.800 0.122 0.000 2.347 108 Q HA 0.526 4.811 4.340 -0.090 0.000 0.262 108 Q C -0.574 175.465 176.000 0.065 0.000 0.980 108 Q CA -0.661 55.187 55.803 0.075 0.000 0.867 108 Q CB 1.157 29.920 28.738 0.043 0.000 1.242 108 Q HN 1.012 nan 8.270 nan 0.000 0.453 109 G N 1.434 110.266 108.800 0.053 0.000 2.341 109 G HA2 0.029 3.935 3.960 -0.090 0.000 0.293 109 G HA3 0.029 3.935 3.960 -0.090 0.000 0.293 109 G C -1.308 173.612 174.900 0.032 0.000 1.298 109 G CA -0.870 44.252 45.100 0.038 0.000 0.868 109 G HN 0.382 nan 8.290 nan 0.000 0.540 110 T N 1.236 115.805 114.554 0.026 0.000 2.743 110 T HA 0.630 4.926 4.350 -0.090 0.000 0.293 110 T C 0.667 175.365 174.700 -0.003 0.000 0.945 110 T CA 0.690 62.806 62.100 0.027 0.000 1.030 110 T CB 1.101 69.992 68.868 0.038 0.000 0.912 110 T HN 1.345 nan 8.240 nan 0.000 0.483 111 A N 4.235 127.040 122.820 -0.025 0.000 2.363 111 A HA 0.668 4.934 4.320 -0.090 0.000 0.270 111 A C 0.375 177.894 177.584 -0.109 0.000 1.121 111 A CA -0.577 51.404 52.037 -0.095 0.000 0.800 111 A CB 0.385 19.299 19.000 -0.143 0.000 1.052 111 A HN 0.832 nan 8.150 nan 0.000 0.493 112 R N 2.538 122.958 120.500 -0.132 0.000 2.574 112 R HA 0.486 4.771 4.340 -0.090 0.000 0.288 112 R C -1.783 174.463 176.300 -0.090 0.000 1.004 112 R CA -0.598 55.460 56.100 -0.070 0.000 0.895 112 R CB 0.863 31.161 30.300 -0.002 0.000 1.191 112 R HN 0.569 nan 8.270 nan 0.000 0.444 113 F N 4.425 124.383 119.950 0.014 0.000 2.529 113 F HA 0.106 4.579 4.527 -0.091 0.000 0.365 113 F C 1.283 177.092 175.800 0.014 0.000 1.102 113 F CA 0.109 58.120 58.000 0.019 0.000 1.271 113 F CB 0.845 39.858 39.000 0.021 0.000 1.120 113 F HN 0.453 nan 8.300 nan 0.000 0.579 114 L N 1.439 122.780 121.223 0.198 0.000 2.470 114 L HA 0.158 4.443 4.340 -0.090 0.000 0.219 114 L C 0.665 177.611 176.870 0.127 0.000 1.071 114 L CA 0.316 55.227 54.840 0.119 0.000 0.850 114 L CB 0.000 42.100 42.059 0.068 0.000 1.040 114 L HN 0.751 nan 8.230 nan 0.000 0.475 115 S N -2.304 113.504 115.700 0.181 0.000 2.755 115 S HA 0.207 4.623 4.470 -0.090 0.000 0.286 115 S C 0.064 174.785 174.600 0.200 0.000 1.207 115 S CA -0.673 57.610 58.200 0.139 0.000 0.892 115 S CB 1.142 64.399 63.200 0.095 0.000 1.240 115 S HN -0.047 nan 8.310 nan 0.000 0.525 116 E N 0.490 120.777 120.200 0.145 0.000 2.268 116 E HA 0.150 4.445 4.350 -0.090 0.000 0.195 116 E C 1.515 178.333 176.600 0.362 0.000 0.995 116 E CA 0.951 57.469 56.400 0.197 0.000 0.836 116 E CB -0.145 29.673 29.700 0.197 0.000 0.763 116 E HN 0.504 nan 8.360 nan 0.000 0.491 117 R N -0.540 120.099 120.500 0.233 0.000 2.509 117 R HA 0.253 4.539 4.340 -0.090 0.000 0.297 117 R C -0.000 176.376 176.300 0.128 0.000 0.951 117 R CA -0.103 56.094 56.100 0.163 0.000 1.103 117 R CB 0.735 31.031 30.300 -0.006 0.000 1.283 117 R HN -0.126 nan 8.270 nan 0.000 0.534 118 K N 1.251 121.737 120.400 0.144 0.000 2.345 118 K HA 0.418 4.683 4.320 -0.090 0.000 0.255 118 K C -1.292 175.343 176.600 0.059 0.000 0.934 118 K CA -0.494 55.841 56.287 0.079 0.000 0.801 118 K CB 2.022 34.554 32.500 0.054 0.000 1.137 118 K HN -0.207 nan 8.250 nan 0.000 0.424 119 V N 4.909 124.804 119.914 -0.032 0.000 2.604 119 V HA 0.397 4.463 4.120 -0.090 0.000 0.305 119 V C -0.866 175.167 176.094 -0.101 0.000 1.043 119 V CA -1.047 61.170 62.300 -0.137 0.000 0.888 119 V CB 1.549 33.211 31.823 -0.270 0.000 0.995 119 V HN 0.690 nan 8.190 nan 0.000 0.429 120 L N 5.682 126.852 121.223 -0.088 0.000 2.309 120 L HA 0.629 4.915 4.340 -0.090 0.000 0.282 120 L C -0.300 176.529 176.870 -0.067 0.000 1.036 120 L CA 0.096 54.901 54.840 -0.058 0.000 0.806 120 L CB 1.781 43.825 42.059 -0.025 0.000 1.220 120 L HN 0.442 nan 8.230 nan 0.000 0.429 121 V N 5.627 125.508 119.914 -0.056 0.000 2.304 121 V HA 0.170 4.235 4.120 -0.090 0.000 0.262 121 V C 1.185 177.273 176.094 -0.011 0.000 1.061 121 V CA -0.335 61.943 62.300 -0.036 0.000 0.872 121 V CB 0.308 32.114 31.823 -0.028 0.000 1.077 121 V HN 0.951 nan 8.190 nan 0.000 0.480 122 E N 3.691 123.887 120.200 -0.007 0.000 2.082 122 E HA -0.292 4.004 4.350 -0.090 0.000 0.215 122 E C 1.791 178.396 176.600 0.009 0.000 1.048 122 E CA 2.554 58.956 56.400 0.003 0.000 0.869 122 E CB 0.113 29.818 29.700 0.008 0.000 0.773 122 E HN 0.811 nan 8.360 nan 0.000 0.466 123 E N -0.975 119.234 120.200 0.014 0.000 2.038 123 E HA -0.175 4.121 4.350 -0.090 0.000 0.195 123 E C 2.287 178.898 176.600 0.019 0.000 1.000 123 E CA 2.181 58.591 56.400 0.017 0.000 0.803 123 E CB -0.673 29.039 29.700 0.020 0.000 0.750 123 E HN 0.592 nan 8.360 nan 0.000 0.448 124 T N -3.759 110.810 114.554 0.025 0.000 2.896 124 T HA 0.122 4.418 4.350 -0.090 0.000 0.263 124 T C 1.755 176.468 174.700 0.021 0.000 1.050 124 T CA 1.006 63.124 62.100 0.030 0.000 1.140 124 T CB -0.120 68.779 68.868 0.051 0.000 0.877 124 T HN 0.362 nan 8.240 nan 0.000 0.457 125 G N 1.235 110.043 108.800 0.013 0.000 2.159 125 G HA2 -0.184 3.721 3.960 -0.090 0.000 0.227 125 G HA3 -0.184 3.721 3.960 -0.090 0.000 0.227 125 G C -0.279 174.622 174.900 0.002 0.000 0.986 125 G CA -0.068 45.036 45.100 0.007 0.000 0.651 125 G HN 0.683 nan 8.290 nan 0.000 0.523 126 E N 0.891 121.092 120.200 0.002 0.000 2.360 126 E HA 0.392 4.688 4.350 -0.090 0.000 0.269 126 E C -0.118 176.461 176.600 -0.036 0.000 1.022 126 E CA 0.140 56.534 56.400 -0.010 0.000 0.887 126 E CB 0.677 30.373 29.700 -0.006 0.000 0.990 126 E HN 0.513 nan 8.360 nan 0.000 0.426 127 E N 3.409 123.590 120.200 -0.030 0.000 2.149 127 E HA 0.249 4.545 4.350 -0.090 0.000 0.255 127 E C -0.629 175.949 176.600 -0.035 0.000 0.888 127 E CA -0.276 56.105 56.400 -0.032 0.000 0.742 127 E CB 0.935 30.626 29.700 -0.014 0.000 1.164 127 E HN 0.277 nan 8.360 nan 0.000 0.422 128 L N 2.229 123.420 121.223 -0.053 0.000 2.343 128 L HA 0.446 4.732 4.340 -0.090 0.000 0.275 128 L C 0.399 177.281 176.870 0.019 0.000 1.056 128 L CA -0.542 54.287 54.840 -0.017 0.000 0.804 128 L CB 0.962 42.990 42.059 -0.052 0.000 1.203 128 L HN 0.389 nan 8.230 nan 0.000 0.440 129 E N 1.185 121.416 120.200 0.053 0.000 2.336 129 E HA 0.858 5.154 4.350 -0.090 0.000 0.267 129 E C -1.159 175.503 176.600 0.103 0.000 0.906 129 E CA -0.923 55.507 56.400 0.051 0.000 0.781 129 E CB 2.692 32.397 29.700 0.008 0.000 1.261 129 E HN 0.675 nan 8.360 nan 0.000 0.436 130 A N 1.039 123.908 122.820 0.081 0.000 2.608 130 A HA 0.358 4.623 4.320 -0.090 0.000 0.292 130 A C 0.026 177.620 177.584 0.016 0.000 1.066 130 A CA -0.616 51.484 52.037 0.106 0.000 0.676 130 A CB 1.597 20.702 19.000 0.175 0.000 1.277 130 A HN 0.691 nan 8.150 nan 0.000 0.413 131 R N -0.528 119.961 120.500 -0.019 0.000 2.073 131 R HA 0.040 4.326 4.340 -0.090 0.000 0.229 131 R C -0.556 175.549 176.300 -0.325 0.000 1.120 131 R CA 1.550 57.512 56.100 -0.230 0.000 0.967 131 R CB -0.114 30.038 30.300 -0.246 0.000 0.862 131 R HN 0.689 nan 8.270 nan 0.000 0.436 132 Y N -0.488 119.889 120.300 0.128 0.000 2.446 132 Y HA 0.496 4.991 4.550 -0.090 0.000 0.345 132 Y C -0.357 175.663 175.900 0.199 0.000 0.984 132 Y CA -1.030 57.197 58.100 0.210 0.000 1.058 132 Y CB 1.958 40.497 38.460 0.131 0.000 1.220 132 Y HN -0.118 nan 8.280 nan 0.000 0.455 133 I N 3.885 124.720 120.570 0.441 0.000 2.498 133 I HA 0.321 4.437 4.170 -0.090 0.000 0.290 133 I C -1.485 174.823 176.117 0.318 0.000 1.032 133 I CA -0.945 60.548 61.300 0.322 0.000 1.073 133 I CB 2.117 40.339 38.000 0.369 0.000 1.251 133 I HN 0.330 nan 8.210 nan 0.000 0.426 134 L N 7.960 129.306 121.223 0.204 0.000 2.319 134 L HA 0.568 4.854 4.340 -0.090 0.000 0.281 134 L C -0.782 176.184 176.870 0.161 0.000 1.005 134 L CA -0.108 54.840 54.840 0.180 0.000 0.828 134 L CB 1.163 43.271 42.059 0.080 0.000 1.227 134 L HN 0.386 nan 8.230 nan 0.000 0.415 135 I N 5.639 126.326 120.570 0.196 0.000 2.312 135 I HA 0.482 4.598 4.170 -0.090 0.000 0.291 135 I C 0.422 176.616 176.117 0.130 0.000 1.031 135 I CA -0.067 61.339 61.300 0.176 0.000 1.293 135 I CB 1.309 39.439 38.000 0.217 0.000 1.403 135 I HN 0.819 nan 8.210 nan 0.000 0.484 136 A N 3.721 126.605 122.820 0.107 0.000 3.308 136 A HA 0.255 4.521 4.320 -0.090 0.000 0.275 136 A C 0.912 178.552 177.584 0.093 0.000 0.950 136 A CA -0.387 51.702 52.037 0.086 0.000 0.987 136 A CB -0.330 18.708 19.000 0.064 0.000 1.146 136 A HN 0.742 nan 8.150 nan 0.000 0.488 137 T N -2.774 111.852 114.554 0.120 0.000 3.160 137 T HA 0.404 4.700 4.350 -0.090 0.000 0.257 137 T C 1.422 176.222 174.700 0.167 0.000 1.147 137 T CA 1.068 63.264 62.100 0.161 0.000 1.064 137 T CB -0.336 68.657 68.868 0.208 0.000 0.949 137 T HN 2.021 nan 8.240 nan 0.000 0.526 138 G N 1.734 110.602 108.800 0.114 0.000 2.566 138 G HA2 -0.145 3.761 3.960 -0.090 0.000 0.280 138 G HA3 -0.145 3.761 3.960 -0.090 0.000 0.280 138 G C 0.027 174.998 174.900 0.117 0.000 1.225 138 G CA 0.329 45.480 45.100 0.085 0.000 0.966 138 G HN 1.564 nan 8.290 nan 0.000 0.560 139 S N -1.320 114.423 115.700 0.073 0.000 2.732 139 S HA 1.030 5.445 4.470 -0.090 0.000 0.293 139 S C -0.199 174.419 174.600 0.029 0.000 1.159 139 S CA 0.512 58.767 58.200 0.091 0.000 0.847 139 S CB 1.735 64.969 63.200 0.056 0.000 1.169 139 S HN 2.675 nan 8.310 nan 0.000 0.501 140 A N 0.092 122.950 122.820 0.063 0.000 2.594 140 A HA 0.901 5.167 4.320 -0.090 0.000 0.291 140 A C -3.350 174.257 177.584 0.039 0.000 1.105 140 A CA -1.900 50.150 52.037 0.022 0.000 0.694 140 A CB 0.707 19.758 19.000 0.085 0.000 1.291 140 A HN 0.576 nan 8.150 nan 0.000 0.410 141 P HA 0.300 nan 4.420 nan 0.000 0.268 141 P C -0.683 176.623 177.300 0.010 0.000 1.205 141 P CA -0.101 63.010 63.100 0.018 0.000 0.771 141 P CB 0.387 32.099 31.700 0.020 0.000 0.858 142 L N 5.191 126.407 121.223 -0.010 0.000 2.281 142 L HA 0.347 4.632 4.340 -0.090 0.000 0.285 142 L C -0.706 176.103 176.870 -0.102 0.000 1.074 142 L CA 0.289 55.106 54.840 -0.037 0.000 0.817 142 L CB -0.456 41.586 42.059 -0.028 0.000 1.168 142 L HN 0.258 nan 8.230 nan 0.000 0.434 143 I N 7.408 127.899 120.570 -0.132 0.000 2.464 143 I HA 0.331 4.447 4.170 -0.090 0.000 0.277 143 I C -2.021 173.901 176.117 -0.326 0.000 1.040 143 I CA -1.614 59.548 61.300 -0.231 0.000 1.153 143 I CB 1.085 38.989 38.000 -0.161 0.000 1.274 143 I HN 0.526 nan 8.210 nan 0.000 0.469 144 P HA 0.149 nan 4.420 nan 0.000 0.269 144 P C -1.986 174.937 177.300 -0.628 0.000 1.215 144 P CA -0.946 61.746 63.100 -0.680 0.000 0.780 144 P CB 0.182 31.125 31.700 -1.262 0.000 0.898 145 P HA -0.156 nan 4.420 nan 0.000 0.217 145 P C 1.078 178.314 177.300 -0.108 0.000 1.148 145 P CA 1.308 64.309 63.100 -0.165 0.000 0.828 145 P CB -0.363 31.312 31.700 -0.040 0.000 0.783 146 W N -0.875 120.411 121.300 -0.024 0.000 2.699 146 W HA 0.325 4.928 4.660 -0.095 0.000 0.249 146 W C -0.009 176.492 176.519 -0.030 0.000 1.280 146 W CA 0.079 57.408 57.345 -0.026 0.000 1.345 146 W CB -0.916 28.525 29.460 -0.032 0.000 1.128 146 W HN -0.109 nan 8.180 nan 0.000 0.642 147 A N 2.589 125.244 122.820 -0.274 0.000 2.366 147 A HA 0.293 4.559 4.320 -0.090 0.000 0.322 147 A C 0.207 177.704 177.584 -0.146 0.000 1.397 147 A CA -0.512 51.408 52.037 -0.196 0.000 0.984 147 A CB -0.017 18.655 19.000 -0.545 0.000 1.149 147 A HN 0.308 nan 8.150 nan 0.000 0.540 148 Q N 2.337 122.109 119.800 -0.046 0.000 2.837 148 Q HA 0.202 4.488 4.340 -0.090 0.000 0.235 148 Q C -0.514 175.424 176.000 -0.103 0.000 1.348 148 Q CA -0.248 55.520 55.803 -0.059 0.000 0.990 148 Q CB 0.427 29.158 28.738 -0.011 0.000 1.570 148 Q HN 0.547 nan 8.270 nan 0.000 0.575 149 V N 3.161 122.961 119.914 -0.190 0.000 2.521 149 V HA -0.051 4.015 4.120 -0.090 0.000 0.286 149 V C 0.821 176.715 176.094 -0.333 0.000 1.034 149 V CA 0.459 62.558 62.300 -0.335 0.000 1.045 149 V CB 0.735 32.225 31.823 -0.555 0.000 0.974 149 V HN 0.700 nan 8.190 nan 0.000 0.480 150 D N 2.865 123.121 120.400 -0.240 0.000 2.469 150 D HA 0.018 4.604 4.640 -0.090 0.000 0.215 150 D C 0.403 176.761 176.300 0.096 0.000 1.154 150 D CA -0.442 53.538 54.000 -0.033 0.000 0.832 150 D CB -0.224 40.581 40.800 0.009 0.000 1.008 150 D HN 0.535 nan 8.370 nan 0.000 0.506 151 Y N -0.010 120.295 120.300 0.008 0.000 4.409 151 Y HA -0.302 4.193 4.550 -0.092 0.000 0.228 151 Y C 1.162 177.079 175.900 0.028 0.000 1.108 151 Y CA 1.240 59.348 58.100 0.013 0.000 1.955 151 Y CB -2.152 36.309 38.460 0.002 0.000 1.615 151 Y HN 0.213 nan 8.280 nan 0.000 0.665 152 E N -1.193 119.067 120.200 0.101 0.000 3.441 152 E HA 0.185 4.481 4.350 -0.090 0.000 0.195 152 E C 1.618 178.249 176.600 0.052 0.000 1.172 152 E CA 0.087 56.539 56.400 0.087 0.000 1.457 152 E CB 0.245 29.982 29.700 0.062 0.000 1.388 152 E HN 0.275 nan 8.360 nan 0.000 0.551 153 R N 0.480 120.985 120.500 0.008 0.000 2.105 153 R HA 0.177 4.463 4.340 -0.090 0.000 0.214 153 R C 0.277 176.562 176.300 -0.025 0.000 1.091 153 R CA 0.460 56.543 56.100 -0.028 0.000 1.007 153 R CB 0.675 30.954 30.300 -0.035 0.000 0.912 153 R HN -0.071 nan 8.270 nan 0.000 0.450 154 V N 2.937 122.830 119.914 -0.035 0.000 2.334 154 V HA 0.290 4.356 4.120 -0.090 0.000 0.281 154 V C -0.123 175.907 176.094 -0.107 0.000 1.016 154 V CA -0.602 61.665 62.300 -0.055 0.000 0.832 154 V CB 1.212 32.993 31.823 -0.071 0.000 0.999 154 V HN 0.035 nan 8.190 nan 0.000 0.439 155 V N 2.374 122.259 119.914 -0.050 0.000 3.181 155 V HA 0.916 4.982 4.120 -0.090 0.000 0.314 155 V C 0.125 176.173 176.094 -0.078 0.000 1.173 155 V CA -0.327 61.927 62.300 -0.077 0.000 1.052 155 V CB 2.167 34.023 31.823 0.056 0.000 1.123 155 V HN 0.769 nan 8.190 nan 0.000 0.454 156 T N -1.721 112.800 114.554 -0.056 0.000 2.922 156 T HA 0.415 4.711 4.350 -0.090 0.000 0.281 156 T C 1.331 176.026 174.700 -0.009 0.000 1.005 156 T CA 0.209 62.296 62.100 -0.022 0.000 0.982 156 T CB 1.034 69.918 68.868 0.026 0.000 1.158 156 T HN 1.589 nan 8.240 nan 0.000 0.566 157 S N -0.028 115.671 115.700 -0.002 0.000 2.400 157 S HA -0.170 4.246 4.470 -0.090 0.000 0.232 157 S C 1.945 176.525 174.600 -0.033 0.000 1.025 157 S CA 1.757 59.950 58.200 -0.011 0.000 0.993 157 S CB -1.705 61.498 63.200 0.005 0.000 0.808 157 S HN 0.796 nan 8.310 nan 0.000 0.478 158 T N 2.421 116.968 114.554 -0.012 0.000 2.684 158 T HA -0.092 4.204 4.350 -0.090 0.000 0.267 158 T C 1.701 176.371 174.700 -0.050 0.000 1.036 158 T CA 1.958 64.048 62.100 -0.017 0.000 1.148 158 T CB -0.482 68.392 68.868 0.011 0.000 0.863 158 T HN 0.550 nan 8.240 nan 0.000 0.436 159 E N 1.153 121.324 120.200 -0.048 0.000 2.208 159 E HA 0.195 4.491 4.350 -0.090 0.000 0.193 159 E C 2.197 178.538 176.600 -0.431 0.000 0.988 159 E CA 0.708 57.043 56.400 -0.109 0.000 0.828 159 E CB -0.399 29.311 29.700 0.017 0.000 0.763 159 E HN 0.475 nan 8.360 nan 0.000 0.478 160 A N 0.341 122.858 122.820 -0.506 0.000 2.172 160 A HA -0.049 4.217 4.320 -0.090 0.000 0.216 160 A C 1.798 179.132 177.584 -0.417 0.000 1.154 160 A CA 0.691 52.156 52.037 -0.953 0.000 0.701 160 A CB -0.387 18.415 19.000 -0.330 0.000 0.789 160 A HN 0.215 nan 8.150 nan 0.000 0.465 161 L N -0.888 120.229 121.223 -0.178 0.000 2.558 161 L HA 0.088 4.374 4.340 -0.090 0.000 0.225 161 L C 0.843 177.743 176.870 0.049 0.000 1.128 161 L CA 0.471 55.310 54.840 -0.002 0.000 0.868 161 L CB 0.300 42.343 42.059 -0.026 0.000 1.006 161 L HN 0.220 nan 8.230 nan 0.000 0.454 162 S N -1.081 114.594 115.700 -0.042 0.000 3.021 162 S HA 0.300 4.716 4.470 -0.090 0.000 0.252 162 S C 0.160 174.823 174.600 0.105 0.000 0.996 162 S CA -0.627 57.606 58.200 0.056 0.000 1.084 162 S CB 0.057 63.269 63.200 0.020 0.000 1.021 162 S HN 0.063 nan 8.310 nan 0.000 0.566 163 F N 3.611 123.602 119.950 0.069 0.000 2.623 163 F HA 0.045 4.551 4.527 -0.036 0.000 0.383 163 F C -0.527 175.256 175.800 -0.029 0.000 1.077 163 F CA -1.400 56.505 58.000 -0.159 0.000 1.268 163 F CB 0.543 39.126 39.000 -0.695 0.000 1.053 163 F HN 0.155 nan 8.300 nan 0.000 0.571 164 P HA -0.122 nan 4.420 nan 0.000 0.226 164 P C -0.589 176.764 177.300 0.088 0.000 1.153 164 P CA 1.248 64.411 63.100 0.106 0.000 0.777 164 P CB 0.142 31.879 31.700 0.061 0.000 0.794 165 E N -2.093 118.135 120.200 0.046 0.000 2.407 165 E HA 0.361 4.657 4.350 -0.090 0.000 0.279 165 E C -1.298 175.283 176.600 -0.031 0.000 1.012 165 E CA -1.119 55.303 56.400 0.037 0.000 0.800 165 E CB 1.305 30.999 29.700 -0.010 0.000 1.276 165 E HN -0.358 nan 8.360 nan 0.000 0.452 166 V N 2.992 122.960 119.914 0.090 0.000 2.540 166 V HA 0.160 4.225 4.120 -0.090 0.000 0.297 166 V C -1.642 174.386 176.094 -0.110 0.000 1.024 166 V CA -0.753 61.614 62.300 0.112 0.000 1.105 166 V CB -0.090 31.878 31.823 0.242 0.000 0.938 166 V HN 0.650 nan 8.190 nan 0.000 0.482 167 P HA 0.175 nan 4.420 nan 0.000 0.272 167 P C 0.283 177.497 177.300 -0.144 0.000 1.223 167 P CA -0.341 62.558 63.100 -0.335 0.000 0.784 167 P CB 1.180 32.534 31.700 -0.577 0.000 0.923 168 K N 0.961 121.287 120.400 -0.123 0.000 2.062 168 K HA -0.049 4.217 4.320 -0.090 0.000 0.205 168 K C 1.287 177.861 176.600 -0.043 0.000 1.051 168 K CA 1.108 57.359 56.287 -0.059 0.000 0.941 168 K CB 0.141 32.607 32.500 -0.055 0.000 0.719 168 K HN 0.404 nan 8.250 nan 0.000 0.440 169 R N 0.774 121.229 120.500 -0.075 0.000 2.533 169 R HA 0.250 4.535 4.340 -0.090 0.000 0.288 169 R C -2.091 174.158 176.300 -0.084 0.000 1.039 169 R CA -0.583 55.490 56.100 -0.045 0.000 0.909 169 R CB 1.190 31.472 30.300 -0.030 0.000 1.195 169 R HN -0.040 nan 8.270 nan 0.000 0.438 170 L N 6.274 127.473 121.223 -0.041 0.000 2.319 170 L HA 0.549 4.834 4.340 -0.090 0.000 0.281 170 L C -1.316 175.563 176.870 0.014 0.000 1.005 170 L CA -0.353 54.460 54.840 -0.046 0.000 0.828 170 L CB 1.472 43.527 42.059 -0.006 0.000 1.227 170 L HN 0.646 nan 8.230 nan 0.000 0.415 171 I N 5.653 126.228 120.570 0.008 0.000 2.359 171 I HA 0.385 4.501 4.170 -0.090 0.000 0.294 171 I C -0.656 175.493 176.117 0.054 0.000 0.987 171 I CA -0.806 60.513 61.300 0.031 0.000 1.225 171 I CB 1.766 39.780 38.000 0.022 0.000 1.366 171 I HN 0.293 nan 8.210 nan 0.000 0.466 172 V N 7.501 127.454 119.914 0.064 0.000 2.357 172 V HA 0.253 4.319 4.120 -0.090 0.000 0.284 172 V C 0.014 176.155 176.094 0.078 0.000 1.018 172 V CA -0.681 61.664 62.300 0.076 0.000 0.841 172 V CB 1.691 33.558 31.823 0.074 0.000 0.991 172 V HN 0.367 nan 8.190 nan 0.000 0.437 173 V N 4.507 124.477 119.914 0.094 0.000 2.348 173 V HA 0.828 4.894 4.120 -0.090 0.000 0.270 173 V C 0.668 176.835 176.094 0.122 0.000 1.037 173 V CA 0.391 62.764 62.300 0.121 0.000 0.872 173 V CB 0.586 32.517 31.823 0.179 0.000 1.002 173 V HN 1.240 nan 8.190 nan 0.000 0.464 174 G N 3.550 112.419 108.800 0.115 0.000 3.438 174 G HA2 0.164 4.070 3.960 -0.090 0.000 0.684 174 G HA3 0.164 4.070 3.960 -0.090 0.000 0.684 174 G C 0.075 175.028 174.900 0.088 0.000 1.192 174 G CA -0.528 44.638 45.100 0.111 0.000 1.013 174 G HN 1.162 nan 8.290 nan 0.000 0.530 175 G N 0.769 109.622 108.800 0.089 0.000 3.782 175 G HA2 0.655 4.560 3.960 -0.090 0.000 0.288 175 G HA3 0.655 4.560 3.960 -0.090 0.000 0.288 175 G C 0.876 175.822 174.900 0.076 0.000 1.300 175 G CA 0.901 46.047 45.100 0.078 0.000 1.261 175 G HN 1.218 nan 8.290 nan 0.000 0.591 176 G N -0.637 108.205 108.800 0.070 0.000 2.531 176 G HA2 0.335 4.241 3.960 -0.090 0.000 0.281 176 G HA3 0.335 4.241 3.960 -0.090 0.000 0.281 176 G C 1.174 176.107 174.900 0.055 0.000 1.382 176 G CA 0.013 45.151 45.100 0.063 0.000 1.045 176 G HN 0.055 nan 8.290 nan 0.000 0.533 177 V N 0.101 120.045 119.914 0.051 0.000 2.295 177 V HA -0.166 3.900 4.120 -0.090 0.000 0.246 177 V C 2.801 178.918 176.094 0.039 0.000 1.049 177 V CA 1.560 63.887 62.300 0.045 0.000 1.024 177 V CB -0.770 31.081 31.823 0.046 0.000 0.648 177 V HN 0.560 nan 8.190 nan 0.000 0.447 178 I N 0.850 121.445 120.570 0.042 0.000 2.179 178 I HA -0.174 3.942 4.170 -0.090 0.000 0.242 178 I C 2.635 178.774 176.117 0.036 0.000 1.088 178 I CA 1.771 63.094 61.300 0.039 0.000 1.357 178 I CB -0.949 37.074 38.000 0.038 0.000 1.051 178 I HN 0.419 nan 8.210 nan 0.000 0.409 179 G N 1.039 109.863 108.800 0.040 0.000 2.446 179 G HA2 -0.200 3.706 3.960 -0.090 0.000 0.217 179 G HA3 -0.200 3.706 3.960 -0.090 0.000 0.217 179 G C 1.605 176.511 174.900 0.011 0.000 1.168 179 G CA 0.368 45.493 45.100 0.042 0.000 0.771 179 G HN 0.146 nan 8.290 nan 0.000 0.551 180 L N 0.566 121.779 121.223 -0.018 0.000 2.056 180 L HA 0.016 4.302 4.340 -0.090 0.000 0.207 180 L C 2.768 179.540 176.870 -0.164 0.000 1.078 180 L CA 1.528 56.296 54.840 -0.119 0.000 0.749 180 L CB -1.204 40.790 42.059 -0.107 0.000 0.901 180 L HN 0.393 nan 8.230 nan 0.000 0.433 181 E N -0.240 119.912 120.200 -0.079 0.000 2.051 181 E HA -0.219 4.077 4.350 -0.090 0.000 0.192 181 E C 2.298 178.865 176.600 -0.055 0.000 0.991 181 E CA 1.020 57.382 56.400 -0.064 0.000 0.799 181 E CB -0.068 29.635 29.700 0.006 0.000 0.748 181 E HN 0.422 nan 8.360 nan 0.000 0.449 182 L N 0.003 121.229 121.223 0.004 0.000 2.217 182 L HA -0.025 4.261 4.340 -0.090 0.000 0.211 182 L C 2.511 179.475 176.870 0.156 0.000 1.107 182 L CA 0.815 55.700 54.840 0.075 0.000 0.783 182 L CB -0.527 41.613 42.059 0.135 0.000 0.919 182 L HN 0.223 nan 8.230 nan 0.000 0.442 183 G N -0.149 108.702 108.800 0.084 0.000 2.402 183 G HA2 -0.170 3.736 3.960 -0.090 0.000 0.216 183 G HA3 -0.170 3.736 3.960 -0.090 0.000 0.216 183 G C 1.612 176.537 174.900 0.040 0.000 1.162 183 G CA 0.688 45.847 45.100 0.099 0.000 0.777 183 G HN 0.146 nan 8.290 nan 0.000 0.539 184 V N 0.506 120.356 119.914 -0.107 0.000 2.343 184 V HA -0.175 3.890 4.120 -0.090 0.000 0.247 184 V C 3.027 179.037 176.094 -0.140 0.000 1.051 184 V CA 1.432 63.631 62.300 -0.167 0.000 1.036 184 V CB -0.365 31.283 31.823 -0.291 0.000 0.654 184 V HN 0.237 nan 8.190 nan 0.000 0.451 185 V N -1.052 118.752 119.914 -0.184 0.000 2.252 185 V HA -0.323 3.742 4.120 -0.090 0.000 0.249 185 V C 2.085 177.925 176.094 -0.423 0.000 1.056 185 V CA 2.608 64.692 62.300 -0.361 0.000 1.022 185 V CB -0.742 30.768 31.823 -0.522 0.000 0.641 185 V HN 0.688 nan 8.190 nan 0.000 0.445 186 W N -1.032 120.288 121.300 0.034 0.000 2.518 186 W HA -0.044 4.587 4.660 -0.047 0.000 0.273 186 W C 2.517 179.055 176.519 0.032 0.000 1.247 186 W CA 1.037 58.420 57.345 0.063 0.000 1.288 186 W CB -0.476 29.067 29.460 0.138 0.000 1.107 186 W HN 0.396 nan 8.180 nan 0.000 0.586 187 H N 0.703 119.823 119.070 0.082 0.000 2.353 187 H HA -0.063 4.437 4.556 -0.092 0.000 0.300 187 H C 2.108 177.397 175.328 -0.064 0.000 1.090 187 H CA 1.965 58.018 56.048 0.009 0.000 1.327 187 H CB -0.032 29.691 29.762 -0.067 0.000 1.383 187 H HN -0.049 nan 8.280 nan 0.000 0.508 188 R N -0.219 120.115 120.500 -0.277 0.000 2.152 188 R HA -0.043 4.242 4.340 -0.090 0.000 0.232 188 R C 1.677 177.925 176.300 -0.088 0.000 1.117 188 R CA 1.334 57.200 56.100 -0.391 0.000 0.981 188 R CB -0.053 30.005 30.300 -0.404 0.000 0.870 188 R HN 0.376 nan 8.270 nan 0.000 0.451 189 L N -0.740 120.450 121.223 -0.055 0.000 2.611 189 L HA 0.216 4.502 4.340 -0.090 0.000 0.229 189 L C 1.038 177.947 176.870 0.065 0.000 1.137 189 L CA 0.359 55.218 54.840 0.031 0.000 0.901 189 L CB 0.447 42.545 42.059 0.064 0.000 1.098 189 L HN 0.482 nan 8.230 nan 0.000 0.456 190 G N -0.245 108.559 108.800 0.007 0.000 2.201 190 G HA2 -0.204 3.702 3.960 -0.090 0.000 0.212 190 G HA3 -0.204 3.702 3.960 -0.090 0.000 0.212 190 G C 0.383 175.304 174.900 0.034 0.000 0.994 190 G CA -0.151 44.953 45.100 0.007 0.000 0.644 190 G HN 0.423 nan 8.290 nan 0.000 0.508 191 A N 0.361 123.236 122.820 0.093 0.000 2.407 191 A HA 0.602 4.868 4.320 -0.090 0.000 0.248 191 A C 0.472 178.133 177.584 0.128 0.000 1.082 191 A CA 0.624 52.726 52.037 0.108 0.000 0.785 191 A CB 0.426 19.525 19.000 0.166 0.000 1.020 191 A HN 0.685 nan 8.150 nan 0.000 0.489 192 E N 1.871 122.130 120.200 0.097 0.000 2.180 192 E HA 0.420 4.715 4.350 -0.090 0.000 0.283 192 E C -1.240 175.432 176.600 0.121 0.000 1.061 192 E CA -0.302 56.171 56.400 0.121 0.000 0.861 192 E CB 0.558 30.299 29.700 0.069 0.000 1.056 192 E HN 0.348 nan 8.360 nan 0.000 0.407 193 V N 6.874 126.884 119.914 0.160 0.000 2.417 193 V HA 0.386 4.452 4.120 -0.090 0.000 0.291 193 V C -0.011 176.114 176.094 0.052 0.000 1.024 193 V CA -0.652 61.712 62.300 0.106 0.000 0.861 193 V CB 1.422 33.320 31.823 0.125 0.000 0.985 193 V HN 0.645 nan 8.190 nan 0.000 0.436 194 I N 5.042 125.638 120.570 0.044 0.000 2.410 194 I HA 0.435 4.551 4.170 -0.090 0.000 0.286 194 I C -0.643 175.495 176.117 0.035 0.000 1.009 194 I CA -0.745 60.574 61.300 0.032 0.000 1.111 194 I CB 2.020 40.038 38.000 0.030 0.000 1.262 194 I HN 0.267 nan 8.210 nan 0.000 0.443 195 V N 7.506 127.439 119.914 0.031 0.000 2.370 195 V HA 0.399 4.465 4.120 -0.090 0.000 0.279 195 V C 0.039 176.161 176.094 0.047 0.000 1.029 195 V CA -0.470 61.854 62.300 0.041 0.000 0.870 195 V CB 1.533 33.377 31.823 0.035 0.000 0.984 195 V HN 0.474 nan 8.190 nan 0.000 0.451 196 L N 4.578 125.835 121.223 0.056 0.000 2.280 196 L HA 0.663 4.949 4.340 -0.090 0.000 0.287 196 L C -0.290 176.627 176.870 0.079 0.000 1.023 196 L CA -0.390 54.485 54.840 0.058 0.000 0.819 196 L CB 1.611 43.701 42.059 0.051 0.000 1.212 196 L HN 0.608 nan 8.230 nan 0.000 0.420 197 E N 1.697 121.945 120.200 0.080 0.000 2.199 197 E HA 0.129 4.425 4.350 -0.090 0.000 0.265 197 E C -0.108 176.568 176.600 0.127 0.000 0.882 197 E CA -0.553 55.909 56.400 0.104 0.000 0.759 197 E CB 1.187 30.934 29.700 0.078 0.000 1.148 197 E HN 0.374 nan 8.360 nan 0.000 0.412 198 Y N 5.214 125.527 120.300 0.021 0.000 2.200 198 Y HA 0.014 4.510 4.550 -0.091 0.000 0.290 198 Y C 0.580 176.486 175.900 0.009 0.000 1.137 198 Y CA 1.401 59.505 58.100 0.007 0.000 1.163 198 Y CB 0.208 38.676 38.460 0.013 0.000 0.988 198 Y HN 0.474 nan 8.280 nan 0.000 0.518 199 M N 1.159 120.700 119.600 -0.098 0.000 2.114 199 M HA 0.017 4.443 4.480 -0.090 0.000 0.293 199 M C 1.413 177.639 176.300 -0.122 0.000 1.201 199 M CA 0.420 55.605 55.300 -0.191 0.000 1.107 199 M CB -0.140 32.425 32.600 -0.059 0.000 1.405 199 M HN 0.379 nan 8.290 nan 0.000 0.486 200 D N 0.039 120.373 120.400 -0.110 0.000 2.363 200 D HA -0.017 4.569 4.640 -0.090 0.000 0.226 200 D C 0.047 176.327 176.300 -0.033 0.000 1.020 200 D CA 0.353 54.311 54.000 -0.070 0.000 0.892 200 D CB 0.102 40.861 40.800 -0.068 0.000 0.900 200 D HN 0.547 nan 8.370 nan 0.000 0.531 201 R N 0.084 120.572 120.500 -0.020 0.000 2.734 201 R HA 0.599 4.885 4.340 -0.090 0.000 0.271 201 R C -0.343 175.970 176.300 0.022 0.000 1.021 201 R CA -1.048 55.053 56.100 0.002 0.000 0.893 201 R CB 0.532 30.831 30.300 -0.001 0.000 1.244 201 R HN 0.023 nan 8.270 nan 0.000 0.464 202 I N -1.455 119.137 120.570 0.037 0.000 3.204 202 I HA 0.543 4.659 4.170 -0.090 0.000 0.313 202 I C -0.283 175.868 176.117 0.057 0.000 1.082 202 I CA -1.638 59.699 61.300 0.061 0.000 1.033 202 I CB 0.925 38.981 38.000 0.092 0.000 1.304 202 I HN 0.622 nan 8.210 nan 0.000 0.536 203 L N 0.952 122.216 121.223 0.068 0.000 3.790 203 L HA -0.137 4.149 4.340 -0.090 0.000 0.602 203 L C -1.580 175.315 176.870 0.042 0.000 1.172 203 L CA -0.460 54.415 54.840 0.059 0.000 0.901 203 L CB -1.317 40.780 42.059 0.063 0.000 1.342 203 L HN 0.667 nan 8.230 nan 0.000 0.820 204 P HA -0.201 nan 4.420 nan 0.000 0.221 204 P C 1.317 178.634 177.300 0.029 0.000 1.145 204 P CA 2.033 65.154 63.100 0.035 0.000 0.795 204 P CB 0.024 31.750 31.700 0.043 0.000 0.775 205 T N -5.719 108.853 114.554 0.031 0.000 3.081 205 T HA 0.149 4.445 4.350 -0.090 0.000 0.250 205 T C 1.113 175.835 174.700 0.037 0.000 1.100 205 T CA -0.118 62.000 62.100 0.030 0.000 1.038 205 T CB -0.313 68.572 68.868 0.029 0.000 0.962 205 T HN -0.156 nan 8.240 nan 0.000 0.516 206 M N 2.440 122.059 119.600 0.031 0.000 2.267 206 M HA 0.387 4.813 4.480 -0.090 0.000 0.303 206 M C 0.130 176.419 176.300 -0.017 0.000 1.164 206 M CA -0.965 54.356 55.300 0.034 0.000 1.060 206 M CB 0.545 33.160 32.600 0.024 0.000 1.455 206 M HN 0.209 nan 8.290 nan 0.000 0.483 207 D N 0.377 120.725 120.400 -0.087 0.000 2.414 207 D HA 0.055 4.641 4.640 -0.090 0.000 0.242 207 D C 0.989 177.242 176.300 -0.079 0.000 1.129 207 D CA -0.319 53.547 54.000 -0.223 0.000 0.885 207 D CB 0.845 41.331 40.800 -0.524 0.000 1.198 207 D HN 0.434 nan 8.370 nan 0.000 0.437 208 L N 3.416 124.604 121.223 -0.059 0.000 2.042 208 L HA -0.139 4.147 4.340 -0.090 0.000 0.210 208 L C 1.950 178.825 176.870 0.008 0.000 1.076 208 L CA 1.992 56.821 54.840 -0.018 0.000 0.749 208 L CB -0.844 41.206 42.059 -0.015 0.000 0.893 208 L HN 0.779 nan 8.230 nan 0.000 0.432 209 E N -1.189 119.027 120.200 0.027 0.000 2.110 209 E HA -0.189 4.107 4.350 -0.090 0.000 0.193 209 E C 2.023 178.718 176.600 0.158 0.000 0.988 209 E CA 1.587 58.034 56.400 0.080 0.000 0.804 209 E CB -0.003 29.748 29.700 0.085 0.000 0.745 209 E HN 0.405 nan 8.360 nan 0.000 0.458 210 V N 0.498 120.499 119.914 0.145 0.000 2.358 210 V HA -0.203 3.863 4.120 -0.090 0.000 0.246 210 V C 2.379 178.468 176.094 -0.009 0.000 1.047 210 V CA 1.770 64.115 62.300 0.075 0.000 1.035 210 V CB -0.340 31.490 31.823 0.013 0.000 0.658 210 V HN 0.244 nan 8.190 nan 0.000 0.452 211 S N -0.364 115.334 115.700 -0.002 0.000 2.368 211 S HA -0.193 4.223 4.470 -0.090 0.000 0.225 211 S C 2.120 176.705 174.600 -0.024 0.000 1.030 211 S CA 1.508 59.700 58.200 -0.012 0.000 0.999 211 S CB -0.280 62.922 63.200 0.003 0.000 0.844 211 S HN 0.532 nan 8.310 nan 0.000 0.459 212 R N 1.035 121.531 120.500 -0.006 0.000 2.092 212 R HA 0.044 4.329 4.340 -0.090 0.000 0.231 212 R C 2.565 178.846 176.300 -0.032 0.000 1.119 212 R CA 1.189 57.282 56.100 -0.011 0.000 0.970 212 R CB -0.437 29.865 30.300 0.003 0.000 0.864 212 R HN 0.393 nan 8.270 nan 0.000 0.440 213 A N 1.179 123.992 122.820 -0.012 0.000 1.898 213 A HA -0.083 4.182 4.320 -0.090 0.000 0.216 213 A C 2.351 179.819 177.584 -0.193 0.000 1.181 213 A CA 1.579 53.596 52.037 -0.033 0.000 0.620 213 A CB -0.611 18.442 19.000 0.088 0.000 0.819 213 A HN 0.386 nan 8.150 nan 0.000 0.442 214 A N -0.188 122.471 122.820 -0.268 0.000 1.877 214 A HA -0.207 4.058 4.320 -0.090 0.000 0.216 214 A C 2.036 179.266 177.584 -0.590 0.000 1.186 214 A CA 1.876 53.568 52.037 -0.576 0.000 0.620 214 A CB -0.613 18.149 19.000 -0.397 0.000 0.822 214 A HN 0.681 nan 8.150 nan 0.000 0.443 215 E N -0.375 119.696 120.200 -0.216 0.000 2.085 215 E HA -0.266 4.030 4.350 -0.090 0.000 0.194 215 E C 2.281 178.835 176.600 -0.078 0.000 0.994 215 E CA 1.406 57.767 56.400 -0.065 0.000 0.801 215 E CB -0.170 29.525 29.700 -0.009 0.000 0.743 215 E HN 0.595 nan 8.360 nan 0.000 0.453 216 R N 0.060 120.496 120.500 -0.106 0.000 2.073 216 R HA -0.127 4.159 4.340 -0.090 0.000 0.234 216 R C 2.310 178.557 176.300 -0.088 0.000 1.134 216 R CA 1.514 57.572 56.100 -0.070 0.000 0.952 216 R CB -0.169 30.097 30.300 -0.057 0.000 0.850 216 R HN 0.127 nan 8.270 nan 0.000 0.433 217 V N 0.634 120.427 119.914 -0.202 0.000 2.295 217 V HA -0.246 3.820 4.120 -0.090 0.000 0.246 217 V C 2.098 178.169 176.094 -0.038 0.000 1.049 217 V CA 1.973 64.159 62.300 -0.189 0.000 1.024 217 V CB -0.585 31.018 31.823 -0.368 0.000 0.648 217 V HN 0.324 nan 8.190 nan 0.000 0.447 218 F N 0.041 119.976 119.950 -0.026 0.000 2.234 218 F HA -0.140 4.335 4.527 -0.087 0.000 0.299 218 F C 2.479 178.242 175.800 -0.060 0.000 1.087 218 F CA 1.080 59.051 58.000 -0.048 0.000 1.340 218 F CB -0.269 38.696 39.000 -0.058 0.000 1.031 218 F HN 0.075 nan 8.300 nan 0.000 0.500 219 K N 0.635 121.112 120.400 0.129 0.000 2.057 219 K HA -0.194 4.072 4.320 -0.090 0.000 0.206 219 K C 1.997 178.634 176.600 0.061 0.000 1.050 219 K CA 1.122 57.448 56.287 0.065 0.000 0.935 219 K CB -0.204 32.322 32.500 0.042 0.000 0.715 219 K HN 0.128 nan 8.250 nan 0.000 0.439 220 K N 1.398 121.836 120.400 0.064 0.000 2.147 220 K HA -0.174 4.092 4.320 -0.090 0.000 0.205 220 K C 1.901 178.570 176.600 0.114 0.000 1.049 220 K CA 1.335 57.664 56.287 0.071 0.000 0.936 220 K CB 0.151 32.682 32.500 0.052 0.000 0.722 220 K HN 0.180 nan 8.250 nan 0.000 0.446 221 Q N -1.360 118.528 119.800 0.147 0.000 2.297 221 Q HA -0.018 4.268 4.340 -0.090 0.000 0.204 221 Q C 1.003 177.146 176.000 0.238 0.000 0.962 221 Q CA 1.032 56.971 55.803 0.226 0.000 0.879 221 Q CB 0.464 29.352 28.738 0.249 0.000 0.947 221 Q HN 0.639 nan 8.270 nan 0.000 0.462 222 G N -0.295 108.553 108.800 0.080 0.000 2.227 222 G HA2 -0.153 3.753 3.960 -0.090 0.000 0.168 222 G HA3 -0.153 3.753 3.960 -0.090 0.000 0.168 222 G C -0.351 174.459 174.900 -0.150 0.000 1.006 222 G CA -0.626 44.523 45.100 0.081 0.000 0.684 222 G HN 0.065 nan 8.290 nan 0.000 0.489 223 L N 2.203 123.223 121.223 -0.339 0.000 2.371 223 L HA 0.589 4.875 4.340 -0.090 0.000 0.272 223 L C 0.817 177.647 176.870 -0.066 0.000 1.124 223 L CA 0.200 54.877 54.840 -0.273 0.000 0.816 223 L CB 1.323 43.217 42.059 -0.275 0.000 1.129 223 L HN 0.052 nan 8.230 nan 0.000 0.448 224 T N 4.399 118.939 114.554 -0.023 0.000 2.771 224 T HA 0.582 4.878 4.350 -0.090 0.000 0.291 224 T C -0.023 174.687 174.700 0.017 0.000 0.954 224 T CA -0.011 62.096 62.100 0.011 0.000 1.045 224 T CB 0.081 68.963 68.868 0.022 0.000 0.917 224 T HN 0.264 nan 8.240 nan 0.000 0.484 225 I N 4.219 124.807 120.570 0.030 0.000 2.439 225 I HA 0.391 4.506 4.170 -0.090 0.000 0.283 225 I C 0.107 176.245 176.117 0.034 0.000 1.023 225 I CA -0.717 60.608 61.300 0.041 0.000 1.100 225 I CB 1.478 39.518 38.000 0.066 0.000 1.238 225 I HN 0.329 nan 8.210 nan 0.000 0.445 226 R N 4.305 124.824 120.500 0.033 0.000 2.288 226 R HA 0.432 4.718 4.340 -0.090 0.000 0.326 226 R C -0.095 176.222 176.300 0.028 0.000 0.959 226 R CA -0.536 55.579 56.100 0.026 0.000 0.834 226 R CB 1.794 32.108 30.300 0.023 0.000 1.157 226 R HN 0.630 nan 8.270 nan 0.000 0.470 227 T N -1.574 112.991 114.554 0.018 0.000 2.912 227 T HA 0.468 4.764 4.350 -0.090 0.000 0.280 227 T C 1.112 175.807 174.700 -0.009 0.000 0.989 227 T CA -0.017 62.088 62.100 0.009 0.000 0.995 227 T CB 1.650 70.517 68.868 -0.002 0.000 1.077 227 T HN 0.725 nan 8.240 nan 0.000 0.531 228 G N -0.412 108.363 108.800 -0.041 0.000 2.198 228 G HA2 -0.150 3.756 3.960 -0.090 0.000 0.260 228 G HA3 -0.150 3.756 3.960 -0.090 0.000 0.260 228 G C -0.100 174.792 174.900 -0.012 0.000 1.025 228 G CA 0.068 45.123 45.100 -0.074 0.000 0.769 228 G HN 1.109 nan 8.290 nan 0.000 0.507 229 V N 0.362 120.303 119.914 0.045 0.000 2.378 229 V HA 0.527 4.593 4.120 -0.090 0.000 0.288 229 V C 0.582 176.765 176.094 0.148 0.000 1.016 229 V CA -0.859 61.485 62.300 0.073 0.000 0.840 229 V CB 1.669 33.516 31.823 0.041 0.000 0.994 229 V HN 0.448 nan 8.190 nan 0.000 0.431 230 R N 4.189 124.774 120.500 0.141 0.000 2.207 230 R HA 0.579 4.865 4.340 -0.090 0.000 0.334 230 R C -0.990 175.213 176.300 -0.161 0.000 1.013 230 R CA -0.390 55.730 56.100 0.034 0.000 0.858 230 R CB 1.332 31.622 30.300 -0.017 0.000 1.094 230 R HN 0.542 nan 8.270 nan 0.000 0.457 231 V N 4.665 124.427 119.914 -0.254 0.000 2.555 231 V HA 0.045 4.111 4.120 -0.090 0.000 0.286 231 V C 1.361 177.003 176.094 -0.753 0.000 1.044 231 V CA 0.273 62.361 62.300 -0.354 0.000 1.026 231 V CB 1.371 33.054 31.823 -0.233 0.000 0.981 231 V HN 1.034 nan 8.190 nan 0.000 0.480 232 T N 0.920 115.138 114.554 -0.560 0.000 3.014 232 T HA 0.590 4.885 4.350 -0.090 0.000 0.250 232 T C 0.373 174.796 174.700 -0.462 0.000 1.060 232 T CA 0.482 62.204 62.100 -0.629 0.000 1.040 232 T CB 0.482 69.160 68.868 -0.317 0.000 0.971 232 T HN 1.088 nan 8.240 nan 0.000 0.497 233 A N 0.205 122.905 122.820 -0.201 0.000 2.599 233 A HA 0.649 4.915 4.320 -0.090 0.000 0.294 233 A C -1.788 175.894 177.584 0.163 0.000 1.055 233 A CA -0.734 51.376 52.037 0.121 0.000 0.683 233 A CB 1.506 20.548 19.000 0.070 0.000 1.278 233 A HN 0.313 nan 8.150 nan 0.000 0.412 234 V N 1.422 121.479 119.914 0.237 0.000 2.524 234 V HA 0.604 4.670 4.120 -0.090 0.000 0.297 234 V C -0.823 175.322 176.094 0.085 0.000 1.035 234 V CA -0.508 61.879 62.300 0.145 0.000 0.867 234 V CB 1.560 33.483 31.823 0.168 0.000 1.004 234 V HN 0.891 nan 8.190 nan 0.000 0.426 235 V N 6.371 126.313 119.914 0.048 0.000 2.577 235 V HA 0.472 4.537 4.120 -0.090 0.000 0.303 235 V C -2.561 173.539 176.094 0.009 0.000 1.042 235 V CA -2.199 60.117 62.300 0.027 0.000 0.872 235 V CB 2.344 34.183 31.823 0.027 0.000 0.998 235 V HN 0.650 nan 8.190 nan 0.000 0.423 236 P HA 0.291 nan 4.420 nan 0.000 0.269 236 P C -0.338 176.959 177.300 -0.005 0.000 1.209 236 P CA 0.158 63.253 63.100 -0.008 0.000 0.776 236 P CB 0.867 32.561 31.700 -0.010 0.000 0.876 237 E N 0.443 120.636 120.200 -0.011 0.000 2.447 237 E HA 0.535 4.830 4.350 -0.090 0.000 0.258 237 E C 1.020 177.613 176.600 -0.012 0.000 0.916 237 E CA -0.983 55.411 56.400 -0.010 0.000 0.846 237 E CB 0.758 30.451 29.700 -0.011 0.000 1.517 237 E HN 0.230 nan 8.360 nan 0.000 0.418 238 A N 1.327 124.139 122.820 -0.012 0.000 1.912 238 A HA -0.254 4.012 4.320 -0.090 0.000 0.217 238 A C 1.059 178.632 177.584 -0.018 0.000 1.309 238 A CA 2.467 54.496 52.037 -0.013 0.000 0.726 238 A CB -0.689 18.303 19.000 -0.013 0.000 0.840 238 A HN 0.505 nan 8.150 nan 0.000 0.473 239 K N -1.463 118.921 120.400 -0.025 0.000 3.205 239 K HA 0.552 4.818 4.320 -0.090 0.000 0.202 239 K C 0.164 176.734 176.600 -0.049 0.000 1.160 239 K CA 0.168 56.434 56.287 -0.035 0.000 0.995 239 K CB 0.178 32.657 32.500 -0.035 0.000 1.041 239 K HN 0.792 nan 8.250 nan 0.000 0.507 240 G N 0.067 108.839 108.800 -0.046 0.000 2.498 240 G HA2 0.556 4.462 3.960 -0.090 0.000 0.181 240 G HA3 0.556 4.462 3.960 -0.090 0.000 0.181 240 G C -1.785 173.091 174.900 -0.040 0.000 1.169 240 G CA -0.216 44.851 45.100 -0.055 0.000 0.992 240 G HN 0.485 nan 8.290 nan 0.000 0.490 241 A N -0.835 121.964 122.820 -0.034 0.000 2.586 241 A HA 0.861 5.127 4.320 -0.090 0.000 0.291 241 A C -0.815 176.762 177.584 -0.011 0.000 1.062 241 A CA 0.132 52.157 52.037 -0.019 0.000 0.666 241 A CB 1.304 20.293 19.000 -0.019 0.000 1.281 241 A HN 1.684 nan 8.150 nan 0.000 0.421 242 R N 0.055 120.555 120.500 -0.000 0.000 2.711 242 R HA 0.829 5.115 4.340 -0.090 0.000 0.284 242 R C -1.687 174.623 176.300 0.015 0.000 0.968 242 R CA -0.716 55.386 56.100 0.003 0.000 0.924 242 R CB 1.885 32.187 30.300 0.002 0.000 1.162 242 R HN 0.403 nan 8.270 nan 0.000 0.465 243 V N 2.456 122.378 119.914 0.013 0.000 2.444 243 V HA 0.292 4.357 4.120 -0.090 0.000 0.294 243 V C -0.425 175.667 176.094 -0.002 0.000 1.022 243 V CA -0.755 61.556 62.300 0.019 0.000 0.850 243 V CB 1.502 33.339 31.823 0.024 0.000 0.992 243 V HN 0.816 nan 8.190 nan 0.000 0.426 244 E N 4.995 125.185 120.200 -0.016 0.000 2.191 244 E HA 0.661 4.957 4.350 -0.090 0.000 0.278 244 E C -1.135 175.418 176.600 -0.078 0.000 0.972 244 E CA -0.587 55.789 56.400 -0.040 0.000 0.804 244 E CB 2.215 31.892 29.700 -0.038 0.000 1.110 244 E HN 0.495 nan 8.360 nan 0.000 0.394 245 L N 1.500 122.683 121.223 -0.066 0.000 2.330 245 L HA 0.354 4.640 4.340 -0.090 0.000 0.271 245 L C 0.421 177.244 176.870 -0.078 0.000 1.013 245 L CA -0.949 53.844 54.840 -0.078 0.000 0.816 245 L CB 1.351 43.385 42.059 -0.042 0.000 1.287 245 L HN 0.580 nan 8.230 nan 0.000 0.435 246 E N 0.758 120.906 120.200 -0.086 0.000 2.480 246 E HA 0.215 4.510 4.350 -0.090 0.000 0.258 246 E C 0.784 177.361 176.600 -0.038 0.000 0.984 246 E CA 1.036 57.396 56.400 -0.068 0.000 0.930 246 E CB 0.347 30.016 29.700 -0.052 0.000 0.936 246 E HN 0.780 nan 8.360 nan 0.000 0.466 247 G N 2.802 111.581 108.800 -0.034 0.000 2.391 247 G HA2 -0.197 3.709 3.960 -0.090 0.000 0.204 247 G HA3 -0.197 3.709 3.960 -0.090 0.000 0.204 247 G C 0.803 175.690 174.900 -0.022 0.000 1.012 247 G CA 0.075 45.161 45.100 -0.022 0.000 0.651 247 G HN 1.458 nan 8.290 nan 0.000 0.494 248 G N -0.074 108.710 108.800 -0.026 0.000 2.480 248 G HA2 -0.079 3.827 3.960 -0.090 0.000 0.193 248 G HA3 -0.079 3.827 3.960 -0.090 0.000 0.193 248 G C 0.092 174.980 174.900 -0.019 0.000 1.004 248 G CA 1.067 46.153 45.100 -0.022 0.000 0.696 248 G HN 1.221 nan 8.290 nan 0.000 0.478 249 E N 0.792 120.981 120.200 -0.018 0.000 2.442 249 E HA 0.402 4.698 4.350 -0.090 0.000 0.262 249 E C -0.426 176.164 176.600 -0.016 0.000 1.004 249 E CA 0.093 56.485 56.400 -0.014 0.000 0.928 249 E CB 0.746 30.440 29.700 -0.011 0.000 0.937 249 E HN 0.184 nan 8.360 nan 0.000 0.446 250 V N 6.181 126.088 119.914 -0.011 0.000 2.531 250 V HA 0.355 4.420 4.120 -0.090 0.000 0.301 250 V C -0.196 175.894 176.094 -0.006 0.000 1.034 250 V CA -0.721 61.573 62.300 -0.010 0.000 0.865 250 V CB 1.423 33.241 31.823 -0.008 0.000 0.995 250 V HN 0.601 nan 8.190 nan 0.000 0.424 251 L N 3.843 125.064 121.223 -0.004 0.000 2.330 251 L HA 0.720 5.006 4.340 -0.090 0.000 0.271 251 L C -0.187 176.682 176.870 -0.003 0.000 1.013 251 L CA -0.583 54.256 54.840 -0.002 0.000 0.816 251 L CB 2.167 44.227 42.059 0.002 0.000 1.287 251 L HN 0.593 nan 8.230 nan 0.000 0.435 252 E N 0.906 121.102 120.200 -0.006 0.000 2.288 252 E HA 0.827 5.123 4.350 -0.090 0.000 0.268 252 E C -1.265 175.324 176.600 -0.019 0.000 0.885 252 E CA -0.772 55.621 56.400 -0.012 0.000 0.767 252 E CB 2.815 32.507 29.700 -0.013 0.000 1.220 252 E HN 0.667 nan 8.360 nan 0.000 0.427 253 A N 1.378 124.180 122.820 -0.030 0.000 2.612 253 A HA 0.273 4.539 4.320 -0.090 0.000 0.293 253 A C -0.331 177.208 177.584 -0.075 0.000 1.075 253 A CA -0.714 51.293 52.037 -0.049 0.000 0.680 253 A CB 1.026 19.998 19.000 -0.047 0.000 1.279 253 A HN 0.770 nan 8.150 nan 0.000 0.411 254 D N 0.192 120.527 120.400 -0.108 0.000 2.317 254 D HA 0.002 4.588 4.640 -0.090 0.000 0.211 254 D C 0.091 176.274 176.300 -0.195 0.000 0.966 254 D CA 0.697 54.614 54.000 -0.139 0.000 0.876 254 D CB 0.269 40.975 40.800 -0.157 0.000 0.927 254 D HN 0.332 nan 8.370 nan 0.000 0.519 255 R N 0.118 120.485 120.500 -0.222 0.000 2.651 255 R HA 0.564 4.850 4.340 -0.090 0.000 0.278 255 R C -1.316 174.911 176.300 -0.122 0.000 1.010 255 R CA -0.825 55.120 56.100 -0.258 0.000 0.896 255 R CB 2.650 32.574 30.300 -0.628 0.000 1.211 255 R HN -0.128 nan 8.270 nan 0.000 0.456 256 V N 3.248 123.138 119.914 -0.039 0.000 2.577 256 V HA 0.362 4.427 4.120 -0.090 0.000 0.303 256 V C -0.825 175.304 176.094 0.058 0.000 1.042 256 V CA -0.924 61.384 62.300 0.014 0.000 0.872 256 V CB 2.180 34.011 31.823 0.013 0.000 0.998 256 V HN 0.555 nan 8.190 nan 0.000 0.423 257 L N 6.761 128.035 121.223 0.085 0.000 2.272 257 L HA 0.657 4.943 4.340 -0.090 0.000 0.289 257 L C -0.397 176.508 176.870 0.059 0.000 1.032 257 L CA 0.112 55.005 54.840 0.087 0.000 0.810 257 L CB 1.602 43.734 42.059 0.121 0.000 1.205 257 L HN 0.439 nan 8.230 nan 0.000 0.422 258 V N 5.922 125.849 119.914 0.022 0.000 2.334 258 V HA 0.640 4.706 4.120 -0.090 0.000 0.267 258 V C 0.622 176.723 176.094 0.011 0.000 1.040 258 V CA 0.112 62.420 62.300 0.013 0.000 0.866 258 V CB 0.645 32.431 31.823 -0.061 0.000 1.019 258 V HN 0.943 nan 8.190 nan 0.000 0.468 259 A N 4.442 127.288 122.820 0.043 0.000 3.297 259 A HA 0.515 4.781 4.320 -0.090 0.000 0.304 259 A C 0.477 178.096 177.584 0.058 0.000 0.963 259 A CA -0.113 51.949 52.037 0.041 0.000 0.935 259 A CB 0.738 19.768 19.000 0.050 0.000 1.093 259 A HN 1.023 nan 8.150 nan 0.000 0.480 260 V N -2.139 117.805 119.914 0.051 0.000 3.514 260 V HA 0.630 4.696 4.120 -0.090 0.000 0.301 260 V C 0.681 176.808 176.094 0.055 0.000 1.346 260 V CA 0.376 62.723 62.300 0.078 0.000 1.156 260 V CB -0.992 30.899 31.823 0.114 0.000 1.029 260 V HN 1.670 nan 8.190 nan 0.000 0.428 261 G N 0.186 109.008 108.800 0.037 0.000 2.353 261 G HA2 0.230 4.136 3.960 -0.090 0.000 0.424 261 G HA3 0.230 4.136 3.960 -0.090 0.000 0.424 261 G C -1.122 173.791 174.900 0.021 0.000 1.320 261 G CA -0.980 44.139 45.100 0.032 0.000 0.995 261 G HN 0.402 nan 8.290 nan 0.000 0.580 262 R N -0.335 120.180 120.500 0.025 0.000 2.744 262 R HA 0.680 4.966 4.340 -0.090 0.000 0.279 262 R C 0.117 176.436 176.300 0.032 0.000 0.977 262 R CA -0.993 55.123 56.100 0.026 0.000 0.906 262 R CB 2.385 32.700 30.300 0.026 0.000 1.197 262 R HN 0.855 nan 8.270 nan 0.000 0.463 263 R N 1.153 121.680 120.500 0.044 0.000 2.778 263 R HA 0.583 4.869 4.340 -0.090 0.000 0.277 263 R C -2.851 173.496 176.300 0.078 0.000 0.977 263 R CA -2.304 53.826 56.100 0.050 0.000 0.950 263 R CB 1.446 31.773 30.300 0.044 0.000 1.165 263 R HN 0.192 nan 8.270 nan 0.000 0.474 264 P HA -0.079 nan 4.420 nan 0.000 0.266 264 P C -1.594 175.783 177.300 0.127 0.000 1.195 264 P CA 0.159 63.309 63.100 0.084 0.000 0.768 264 P CB 0.139 31.867 31.700 0.047 0.000 0.838 265 Y N 2.485 122.796 120.300 0.020 0.000 2.328 265 Y HA 0.431 4.927 4.550 -0.090 0.000 0.337 265 Y C 0.656 176.576 175.900 0.032 0.000 0.966 265 Y CA 0.049 58.162 58.100 0.022 0.000 1.136 265 Y CB 1.188 39.661 38.460 0.021 0.000 1.170 265 Y HN 0.422 nan 8.280 nan 0.000 0.470 266 T N 0.206 114.510 114.554 -0.417 0.000 3.328 266 T HA 0.248 4.544 4.350 -0.090 0.000 0.305 266 T C -0.343 174.130 174.700 -0.378 0.000 0.939 266 T CA -0.477 61.466 62.100 -0.263 0.000 0.950 266 T CB -0.393 68.421 68.868 -0.090 0.000 1.182 266 T HN 0.629 nan 8.240 nan 0.000 0.545 267 E N 1.387 121.119 120.200 -0.781 0.000 2.465 267 E HA 0.394 4.690 4.350 -0.090 0.000 0.260 267 E C 1.298 177.763 176.600 -0.224 0.000 0.980 267 E CA 0.814 56.930 56.400 -0.473 0.000 0.927 267 E CB 0.164 29.552 29.700 -0.520 0.000 0.934 267 E HN 0.565 nan 8.360 nan 0.000 0.459 268 G N 2.576 111.320 108.800 -0.094 0.000 2.184 268 G HA2 -0.307 3.598 3.960 -0.090 0.000 0.264 268 G HA3 -0.307 3.598 3.960 -0.090 0.000 0.264 268 G C 0.622 175.528 174.900 0.010 0.000 0.975 268 G CA 0.414 45.502 45.100 -0.020 0.000 0.642 268 G HN 0.494 nan 8.290 nan 0.000 0.536 269 L N 1.146 122.377 121.223 0.014 0.000 2.313 269 L HA 0.434 4.720 4.340 -0.090 0.000 0.214 269 L C 1.678 178.661 176.870 0.188 0.000 1.119 269 L CA 1.898 56.795 54.840 0.097 0.000 0.809 269 L CB -0.180 41.955 42.059 0.126 0.000 0.933 269 L HN 0.708 nan 8.230 nan 0.000 0.449 270 S N -0.618 115.148 115.700 0.109 0.000 3.628 270 S HA -0.216 4.200 4.470 -0.090 0.000 0.373 270 S C 1.315 175.997 174.600 0.135 0.000 0.968 270 S CA 0.644 58.909 58.200 0.108 0.000 1.215 270 S CB -1.884 61.385 63.200 0.115 0.000 0.912 270 S HN 0.461 nan 8.310 nan 0.000 0.495 271 L N 0.903 122.171 121.223 0.074 0.000 2.129 271 L HA -0.220 4.066 4.340 -0.090 0.000 0.212 271 L C 2.825 179.616 176.870 -0.132 0.000 1.087 271 L CA 2.011 56.811 54.840 -0.066 0.000 0.757 271 L CB -0.427 41.593 42.059 -0.066 0.000 0.896 271 L HN 0.671 nan 8.230 nan 0.000 0.434 272 E N 0.080 120.245 120.200 -0.058 0.000 2.160 272 E HA -0.261 4.035 4.350 -0.090 0.000 0.195 272 E C 1.301 177.867 176.600 -0.057 0.000 0.991 272 E CA 1.488 57.853 56.400 -0.058 0.000 0.810 272 E CB -0.626 29.057 29.700 -0.028 0.000 0.742 272 E HN 0.519 nan 8.360 nan 0.000 0.466 273 N N 1.197 119.882 118.700 -0.025 0.000 2.520 273 N HA -0.018 4.668 4.740 -0.090 0.000 0.185 273 N C 1.184 176.672 175.510 -0.038 0.000 1.068 273 N CA 1.265 54.318 53.050 0.006 0.000 0.911 273 N CB 0.093 38.630 38.487 0.084 0.000 0.961 273 N HN 0.401 nan 8.380 nan 0.000 0.446 274 A N -0.687 122.023 122.820 -0.184 0.000 2.390 274 A HA 0.515 4.781 4.320 -0.090 0.000 0.232 274 A C 1.294 178.746 177.584 -0.220 0.000 1.233 274 A CA 0.369 52.236 52.037 -0.284 0.000 0.907 274 A CB -0.020 18.488 19.000 -0.820 0.000 0.967 274 A HN 0.185 nan 8.150 nan 0.000 0.512 275 G N -0.588 108.117 108.800 -0.157 0.000 2.160 275 G HA2 -0.194 3.712 3.960 -0.090 0.000 0.244 275 G HA3 -0.194 3.712 3.960 -0.090 0.000 0.244 275 G C -0.065 174.752 174.900 -0.139 0.000 1.022 275 G CA 0.510 45.539 45.100 -0.118 0.000 0.741 275 G HN 0.462 nan 8.290 nan 0.000 0.508 276 L N 0.122 121.239 121.223 -0.177 0.000 2.313 276 L HA 0.885 5.171 4.340 -0.090 0.000 0.268 276 L C 0.610 177.413 176.870 -0.111 0.000 1.010 276 L CA -0.390 54.353 54.840 -0.161 0.000 0.814 276 L CB 2.230 44.151 42.059 -0.229 0.000 1.304 276 L HN 0.510 nan 8.230 nan 0.000 0.441 277 S N -1.317 114.333 115.700 -0.084 0.000 2.596 277 S HA 0.664 5.080 4.470 -0.090 0.000 0.270 277 S C -0.717 173.855 174.600 -0.047 0.000 1.155 277 S CA -0.766 57.399 58.200 -0.058 0.000 0.827 277 S CB 1.819 64.990 63.200 -0.048 0.000 1.130 277 S HN 0.661 nan 8.310 nan 0.000 0.467 278 T N -0.776 113.757 114.554 -0.036 0.000 2.943 278 T HA 0.686 4.982 4.350 -0.090 0.000 0.284 278 T C -0.344 174.341 174.700 -0.024 0.000 1.015 278 T CA -0.584 61.500 62.100 -0.028 0.000 1.042 278 T CB 0.753 69.606 68.868 -0.025 0.000 1.055 278 T HN 0.791 nan 8.240 nan 0.000 0.500 279 D N 0.736 121.125 120.400 -0.020 0.000 2.440 279 D HA 0.193 4.779 4.640 -0.090 0.000 0.269 279 D C 1.006 177.299 176.300 -0.012 0.000 1.249 279 D CA -0.646 53.344 54.000 -0.017 0.000 1.055 279 D CB 0.145 40.936 40.800 -0.016 0.000 1.104 279 D HN 0.526 nan 8.370 nan 0.000 0.561 280 E N -1.104 119.090 120.200 -0.009 0.000 2.209 280 E HA -0.133 4.163 4.350 -0.090 0.000 0.196 280 E C 1.655 178.254 176.600 -0.002 0.000 0.993 280 E CA 1.234 57.631 56.400 -0.005 0.000 0.819 280 E CB -0.170 29.529 29.700 -0.002 0.000 0.745 280 E HN 0.351 nan 8.360 nan 0.000 0.477 281 R N -0.944 119.555 120.500 -0.002 0.000 2.359 281 R HA 0.224 4.510 4.340 -0.090 0.000 0.231 281 R C 0.853 177.154 176.300 0.002 0.000 0.913 281 R CA 0.494 56.596 56.100 0.002 0.000 1.075 281 R CB 0.595 30.896 30.300 0.003 0.000 1.087 281 R HN 0.256 nan 8.270 nan 0.000 0.515 282 G N 1.661 110.458 108.800 -0.004 0.000 2.176 282 G HA2 -0.323 3.583 3.960 -0.090 0.000 0.253 282 G HA3 -0.323 3.583 3.960 -0.090 0.000 0.253 282 G C 0.059 174.958 174.900 -0.002 0.000 0.979 282 G CA -0.157 44.939 45.100 -0.006 0.000 0.641 282 G HN 0.271 nan 8.290 nan 0.000 0.530 283 R N -0.394 120.105 120.500 -0.002 0.000 2.531 283 R HA 0.626 4.912 4.340 -0.090 0.000 0.273 283 R C 0.424 176.721 176.300 -0.006 0.000 1.070 283 R CA -0.479 55.621 56.100 0.000 0.000 1.112 283 R CB 0.890 31.188 30.300 -0.005 0.000 1.049 283 R HN 0.265 nan 8.270 nan 0.000 0.508 284 I N 3.690 124.260 120.570 0.000 0.000 2.304 284 I HA 0.209 4.325 4.170 -0.090 0.000 0.291 284 I C -2.019 174.089 176.117 -0.015 0.000 1.018 284 I CA -2.326 58.969 61.300 -0.008 0.000 1.260 284 I CB 1.407 39.411 38.000 0.006 0.000 1.390 284 I HN 0.228 nan 8.210 nan 0.000 0.475 285 P HA 0.092 nan 4.420 nan 0.000 0.268 285 P C -0.908 176.370 177.300 -0.037 0.000 1.204 285 P CA -0.054 63.026 63.100 -0.033 0.000 0.768 285 P CB 0.707 32.384 31.700 -0.037 0.000 0.842 286 V N -0.541 119.351 119.914 -0.036 0.000 3.049 286 V HA 0.658 4.724 4.120 -0.090 0.000 0.309 286 V C -0.478 175.587 176.094 -0.048 0.000 1.148 286 V CA -1.130 61.145 62.300 -0.040 0.000 0.990 286 V CB 2.150 33.967 31.823 -0.011 0.000 1.039 286 V HN 0.477 nan 8.190 nan 0.000 0.430 287 D N 1.492 121.855 120.400 -0.062 0.000 2.507 287 D HA 0.219 4.804 4.640 -0.090 0.000 0.280 287 D C 1.111 177.353 176.300 -0.096 0.000 1.219 287 D CA 0.208 54.163 54.000 -0.075 0.000 1.085 287 D CB 0.273 41.029 40.800 -0.073 0.000 1.134 287 D HN 0.687 nan 8.370 nan 0.000 0.583 288 E N -0.705 119.390 120.200 -0.176 0.000 2.401 288 E HA -0.222 4.074 4.350 -0.090 0.000 0.199 288 E C 0.563 176.980 176.600 -0.306 0.000 1.023 288 E CA 1.182 57.441 56.400 -0.235 0.000 0.859 288 E CB -0.599 28.917 29.700 -0.306 0.000 0.780 288 E HN 0.536 nan 8.360 nan 0.000 0.523 289 H N 0.444 119.465 119.070 -0.081 0.000 2.542 289 H HA 0.354 4.856 4.556 -0.090 0.000 0.283 289 H C 0.729 176.019 175.328 -0.064 0.000 1.059 289 H CA 0.018 55.946 56.048 -0.199 0.000 1.162 289 H CB 0.405 29.792 29.762 -0.625 0.000 1.539 289 H HN 0.039 nan 8.280 nan 0.000 0.543 290 L N 0.153 121.414 121.223 0.064 0.000 4.496 290 L HA -0.284 4.002 4.340 -0.090 0.000 0.419 290 L C 0.146 177.030 176.870 0.024 0.000 1.139 290 L CA 0.688 55.595 54.840 0.113 0.000 0.975 290 L CB -1.172 41.025 42.059 0.230 0.000 2.099 290 L HN 0.204 nan 8.230 nan 0.000 0.818 291 R N 0.386 120.770 120.500 -0.193 0.000 2.459 291 R HA 0.497 4.783 4.340 -0.090 0.000 0.281 291 R C 0.963 177.132 176.300 -0.218 0.000 1.050 291 R CA 0.314 56.136 56.100 -0.463 0.000 1.055 291 R CB 1.119 31.125 30.300 -0.490 0.000 1.045 291 R HN 0.225 nan 8.270 nan 0.000 0.495 292 T N -1.460 112.971 114.554 -0.205 0.000 2.833 292 T HA 0.094 4.390 4.350 -0.090 0.000 0.292 292 T C 1.315 175.932 174.700 -0.138 0.000 1.031 292 T CA -0.665 61.356 62.100 -0.131 0.000 0.937 292 T CB 0.596 69.392 68.868 -0.120 0.000 1.256 292 T HN 0.751 nan 8.240 nan 0.000 0.551 293 R N -0.405 120.026 120.500 -0.115 0.000 2.193 293 R HA 0.074 4.360 4.340 -0.090 0.000 0.229 293 R C 0.111 176.340 176.300 -0.118 0.000 1.110 293 R CA 0.552 56.592 56.100 -0.099 0.000 0.988 293 R CB -0.702 29.549 30.300 -0.082 0.000 0.871 293 R HN 0.364 nan 8.270 nan 0.000 0.458 294 V N 3.452 123.263 119.914 -0.171 0.000 2.320 294 V HA 0.151 4.217 4.120 -0.090 0.000 0.265 294 V C -1.553 174.372 176.094 -0.283 0.000 1.048 294 V CA -1.826 60.336 62.300 -0.231 0.000 0.865 294 V CB 1.418 33.051 31.823 -0.317 0.000 1.043 294 V HN 0.029 nan 8.190 nan 0.000 0.474 295 P HA -0.270 nan 4.420 nan 0.000 0.225 295 P C 1.266 178.538 177.300 -0.047 0.000 1.154 295 P CA 2.268 65.314 63.100 -0.089 0.000 0.933 295 P CB -0.001 31.720 31.700 0.034 0.000 0.790 296 H N -3.136 115.987 119.070 0.088 0.000 2.547 296 H HA 0.279 4.781 4.556 -0.090 0.000 0.266 296 H C 0.491 176.039 175.328 0.367 0.000 0.988 296 H CA -0.143 56.056 56.048 0.252 0.000 1.147 296 H CB -0.897 28.896 29.762 0.052 0.000 1.365 296 H HN 0.113 nan 8.280 nan 0.000 0.589 297 I N 1.753 122.286 120.570 -0.063 0.000 2.362 297 I HA 0.228 4.343 4.170 -0.090 0.000 0.289 297 I C -0.987 175.192 176.117 0.103 0.000 0.994 297 I CA -0.977 60.395 61.300 0.119 0.000 1.158 297 I CB 0.845 38.806 38.000 -0.066 0.000 1.315 297 I HN 0.069 nan 8.210 nan 0.000 0.451 298 Y N 4.259 124.630 120.300 0.118 0.000 2.567 298 Y HA 0.804 5.300 4.550 -0.091 0.000 0.333 298 Y C 0.266 176.217 175.900 0.084 0.000 1.106 298 Y CA -1.108 57.048 58.100 0.092 0.000 1.157 298 Y CB 1.846 40.367 38.460 0.101 0.000 1.277 298 Y HN 0.538 nan 8.280 nan 0.000 0.490 299 A N 2.128 125.082 122.820 0.224 0.000 2.455 299 A HA 0.872 5.138 4.320 -0.090 0.000 0.300 299 A C -1.146 176.516 177.584 0.130 0.000 1.040 299 A CA -0.551 51.575 52.037 0.149 0.000 0.697 299 A CB 0.977 20.032 19.000 0.093 0.000 1.265 299 A HN 0.768 nan 8.150 nan 0.000 0.407 300 I N -1.345 119.287 120.570 0.105 0.000 3.354 300 I HA 0.947 5.063 4.170 -0.090 0.000 0.316 300 I C 0.545 176.696 176.117 0.057 0.000 1.182 300 I CA -0.371 60.978 61.300 0.081 0.000 0.942 300 I CB 1.716 39.758 38.000 0.070 0.000 1.299 300 I HN 2.002 nan 8.210 nan 0.000 0.473 301 G N 1.872 110.696 108.800 0.040 0.000 2.562 301 G HA2 -0.252 3.654 3.960 -0.090 0.000 0.250 301 G HA3 -0.252 3.654 3.960 -0.090 0.000 0.250 301 G C 0.013 174.928 174.900 0.024 0.000 1.269 301 G CA 0.691 45.803 45.100 0.021 0.000 0.919 301 G HN 0.878 nan 8.290 nan 0.000 0.574 302 D N -0.608 119.805 120.400 0.021 0.000 2.311 302 D HA 0.009 4.595 4.640 -0.090 0.000 0.212 302 D C 2.313 178.637 176.300 0.040 0.000 0.972 302 D CA 1.159 55.175 54.000 0.026 0.000 0.887 302 D CB -0.023 40.795 40.800 0.029 0.000 0.915 302 D HN 0.439 nan 8.370 nan 0.000 0.497 303 V N 0.238 120.184 119.914 0.052 0.000 3.306 303 V HA -0.010 4.055 4.120 -0.090 0.000 0.264 303 V C 0.754 176.871 176.094 0.039 0.000 1.149 303 V CA 0.434 62.769 62.300 0.058 0.000 1.143 303 V CB 0.057 31.928 31.823 0.079 0.000 0.767 303 V HN 0.040 nan 8.190 nan 0.000 0.476 304 V N -0.725 119.207 119.914 0.030 0.000 3.158 304 V HA 0.648 4.714 4.120 -0.090 0.000 0.315 304 V C 0.315 176.405 176.094 -0.007 0.000 1.148 304 V CA -1.292 61.016 62.300 0.014 0.000 1.042 304 V CB 1.434 33.270 31.823 0.023 0.000 1.101 304 V HN 0.428 nan 8.190 nan 0.000 0.448 305 R N 1.478 121.960 120.500 -0.030 0.000 2.756 305 R HA 0.575 4.860 4.340 -0.090 0.000 0.264 305 R C 0.259 176.506 176.300 -0.089 0.000 1.026 305 R CA 0.956 57.021 56.100 -0.059 0.000 1.121 305 R CB -0.720 29.531 30.300 -0.082 0.000 0.999 305 R HN 2.611 nan 8.270 nan 0.000 0.449 306 G N 1.305 110.046 108.800 -0.098 0.000 2.479 306 G HA2 -0.084 3.822 3.960 -0.090 0.000 0.686 306 G HA3 -0.084 3.822 3.960 -0.090 0.000 0.686 306 G C -2.842 172.024 174.900 -0.057 0.000 1.295 306 G CA -0.781 44.248 45.100 -0.118 0.000 0.922 306 G HN 0.589 nan 8.290 nan 0.000 0.582 307 P HA 0.311 nan 4.420 nan 0.000 0.264 307 P C 0.356 177.635 177.300 -0.035 0.000 1.193 307 P CA 0.271 63.352 63.100 -0.031 0.000 0.763 307 P CB 0.318 31.999 31.700 -0.030 0.000 0.810 308 M N 4.141 123.727 119.600 -0.024 0.000 2.725 308 M HA 0.222 4.647 4.480 -0.090 0.000 0.322 308 M C -0.487 175.791 176.300 -0.036 0.000 1.393 308 M CA 0.376 55.664 55.300 -0.021 0.000 1.452 308 M CB -0.522 32.078 32.600 0.000 0.000 1.242 308 M HN 0.195 nan 8.290 nan 0.000 0.487 309 L N 0.159 121.328 121.223 -0.091 0.000 2.388 309 L HA 0.613 4.899 4.340 -0.090 0.000 0.264 309 L C 1.045 177.819 176.870 -0.160 0.000 0.998 309 L CA -0.592 54.157 54.840 -0.152 0.000 0.817 309 L CB 1.870 43.704 42.059 -0.374 0.000 1.338 309 L HN 0.587 nan 8.230 nan 0.000 0.414 310 A N 0.854 123.643 122.820 -0.053 0.000 1.877 310 A HA -0.194 4.072 4.320 -0.090 0.000 0.216 310 A C 1.971 179.541 177.584 -0.022 0.000 1.186 310 A CA 1.850 53.885 52.037 -0.004 0.000 0.620 310 A CB -0.833 18.215 19.000 0.079 0.000 0.822 310 A HN 0.948 nan 8.150 nan 0.000 0.443 311 H N -1.031 118.022 119.070 -0.029 0.000 2.491 311 H HA 0.000 4.502 4.556 -0.091 0.000 0.290 311 H C 1.670 176.965 175.328 -0.056 0.000 1.050 311 H CA 1.346 57.363 56.048 -0.051 0.000 1.309 311 H CB -0.335 29.399 29.762 -0.047 0.000 1.392 311 H HN 0.435 nan 8.280 nan 0.000 0.554 312 K N 1.868 122.065 120.400 -0.339 0.000 2.062 312 K HA 0.004 4.270 4.320 -0.090 0.000 0.205 312 K C 2.267 178.815 176.600 -0.086 0.000 1.051 312 K CA 1.194 57.368 56.287 -0.188 0.000 0.941 312 K CB -0.318 32.077 32.500 -0.175 0.000 0.719 312 K HN 0.296 nan 8.250 nan 0.000 0.440 313 A N 0.819 123.587 122.820 -0.087 0.000 1.877 313 A HA -0.108 4.157 4.320 -0.090 0.000 0.216 313 A C 2.354 179.895 177.584 -0.072 0.000 1.186 313 A CA 2.112 54.115 52.037 -0.057 0.000 0.620 313 A CB -0.688 18.275 19.000 -0.063 0.000 0.822 313 A HN 0.406 nan 8.150 nan 0.000 0.443 314 S N -0.254 115.388 115.700 -0.096 0.000 2.368 314 S HA -0.133 4.282 4.470 -0.090 0.000 0.225 314 S C 1.919 176.475 174.600 -0.072 0.000 1.030 314 S CA 1.328 59.463 58.200 -0.108 0.000 0.999 314 S CB -0.292 62.843 63.200 -0.108 0.000 0.844 314 S HN 0.573 nan 8.310 nan 0.000 0.459 315 E N 1.281 121.440 120.200 -0.069 0.000 2.110 315 E HA -0.125 4.171 4.350 -0.090 0.000 0.193 315 E C 1.979 178.535 176.600 -0.074 0.000 0.988 315 E CA 0.870 57.220 56.400 -0.084 0.000 0.804 315 E CB -0.255 29.366 29.700 -0.131 0.000 0.745 315 E HN 0.638 nan 8.360 nan 0.000 0.458 316 E N -0.085 120.084 120.200 -0.052 0.000 2.107 316 E HA -0.079 4.217 4.350 -0.090 0.000 0.191 316 E C 2.133 178.738 176.600 0.007 0.000 0.982 316 E CA 0.781 57.180 56.400 -0.002 0.000 0.809 316 E CB -0.162 29.568 29.700 0.049 0.000 0.756 316 E HN 0.262 nan 8.360 nan 0.000 0.459 317 G N 1.580 110.369 108.800 -0.017 0.000 2.418 317 G HA2 -0.236 3.669 3.960 -0.090 0.000 0.217 317 G HA3 -0.236 3.669 3.960 -0.090 0.000 0.217 317 G C 1.614 176.495 174.900 -0.032 0.000 1.158 317 G CA 0.493 45.578 45.100 -0.025 0.000 0.771 317 G HN 0.106 nan 8.290 nan 0.000 0.545 318 I N 1.310 121.864 120.570 -0.027 0.000 2.179 318 I HA -0.172 3.944 4.170 -0.090 0.000 0.242 318 I C 3.292 179.411 176.117 0.003 0.000 1.088 318 I CA 1.010 62.301 61.300 -0.015 0.000 1.357 318 I CB -0.205 37.789 38.000 -0.010 0.000 1.051 318 I HN 0.249 nan 8.210 nan 0.000 0.409 319 A N 0.658 123.490 122.820 0.019 0.000 1.933 319 A HA -0.147 4.119 4.320 -0.090 0.000 0.218 319 A C 2.523 180.160 177.584 0.089 0.000 1.175 319 A CA 1.794 53.874 52.037 0.071 0.000 0.628 319 A CB -0.754 18.284 19.000 0.063 0.000 0.814 319 A HN 0.440 nan 8.150 nan 0.000 0.444 320 A N 0.017 122.860 122.820 0.037 0.000 1.858 320 A HA -0.020 4.245 4.320 -0.090 0.000 0.216 320 A C 2.355 179.786 177.584 -0.254 0.000 1.190 320 A CA 2.359 54.371 52.037 -0.041 0.000 0.617 320 A CB -1.303 17.663 19.000 -0.057 0.000 0.827 320 A HN 1.140 nan 8.150 nan 0.000 0.443 321 V N -2.056 117.733 119.914 -0.208 0.000 2.427 321 V HA -0.197 3.869 4.120 -0.090 0.000 0.248 321 V C 1.875 177.857 176.094 -0.187 0.000 1.051 321 V CA 2.267 64.415 62.300 -0.253 0.000 1.048 321 V CB -1.101 30.624 31.823 -0.164 0.000 0.666 321 V HN 0.590 nan 8.190 nan 0.000 0.456 322 E N 0.077 120.233 120.200 -0.072 0.000 2.150 322 E HA -0.239 4.057 4.350 -0.090 0.000 0.193 322 E C 2.116 178.698 176.600 -0.030 0.000 0.985 322 E CA 1.573 57.956 56.400 -0.028 0.000 0.814 322 E CB -0.277 29.456 29.700 0.056 0.000 0.752 322 E HN 0.884 nan 8.360 nan 0.000 0.466 323 H N 0.416 119.448 119.070 -0.064 0.000 2.395 323 H HA 0.007 4.509 4.556 -0.090 0.000 0.299 323 H C 1.984 177.229 175.328 -0.139 0.000 1.070 323 H CA 1.460 57.490 56.048 -0.029 0.000 1.356 323 H CB 0.091 29.926 29.762 0.121 0.000 1.401 323 H HN 0.027 nan 8.280 nan 0.000 0.524 324 M N -0.793 118.615 119.600 -0.319 0.000 2.117 324 M HA -0.152 4.273 4.480 -0.090 0.000 0.262 324 M C 2.043 178.064 176.300 -0.466 0.000 1.065 324 M CA 1.509 56.434 55.300 -0.625 0.000 1.114 324 M CB 0.127 32.096 32.600 -1.051 0.000 1.361 324 M HN 0.185 nan 8.290 nan 0.000 0.408 325 V N -0.640 119.075 119.914 -0.332 0.000 2.500 325 V HA -0.079 3.986 4.120 -0.090 0.000 0.243 325 V C 1.930 177.882 176.094 -0.236 0.000 1.039 325 V CA 1.430 63.596 62.300 -0.223 0.000 1.053 325 V CB -0.398 31.329 31.823 -0.160 0.000 0.695 325 V HN 0.403 nan 8.190 nan 0.000 0.463 326 R N -0.291 120.033 120.500 -0.295 0.000 2.335 326 R HA 0.344 4.630 4.340 -0.090 0.000 0.210 326 R C 1.580 177.441 176.300 -0.732 0.000 0.892 326 R CA 0.666 56.497 56.100 -0.448 0.000 1.048 326 R CB 0.685 30.766 30.300 -0.364 0.000 1.067 326 R HN 0.515 nan 8.270 nan 0.000 0.524 327 G N 0.674 109.119 108.800 -0.591 0.000 2.148 327 G HA2 -0.294 3.612 3.960 -0.090 0.000 0.254 327 G HA3 -0.294 3.612 3.960 -0.090 0.000 0.254 327 G C 0.204 174.984 174.900 -0.199 0.000 0.981 327 G CA 0.354 45.066 45.100 -0.647 0.000 0.670 327 G HN 0.316 nan 8.290 nan 0.000 0.528 328 F N -0.131 119.823 119.950 0.007 0.000 3.084 328 F HA 0.647 5.120 4.527 -0.090 0.000 0.232 328 F C 1.339 177.321 175.800 0.304 0.000 1.511 328 F CA -0.439 57.663 58.000 0.169 0.000 0.942 328 F CB 0.725 39.781 39.000 0.094 0.000 1.935 328 F HN 0.888 nan 8.300 nan 0.000 0.403 329 G N 0.466 109.553 108.800 0.478 0.000 2.911 329 G HA2 0.215 4.121 3.960 -0.090 0.000 0.686 329 G HA3 0.215 4.121 3.960 -0.090 0.000 0.686 329 G C -1.993 173.124 174.900 0.363 0.000 1.136 329 G CA -0.776 44.535 45.100 0.352 0.000 0.764 329 G HN 1.059 nan 8.290 nan 0.000 0.626 330 H N -0.301 118.854 119.070 0.141 0.000 3.112 330 H HA 0.629 5.131 4.556 -0.090 0.000 0.347 330 H C -1.274 174.067 175.328 0.022 0.000 1.188 330 H CA -0.236 55.866 56.048 0.090 0.000 1.240 330 H CB 2.031 31.841 29.762 0.080 0.000 1.920 330 H HN 0.855 nan 8.280 nan 0.000 0.535 331 V N 4.013 123.498 119.914 -0.715 0.000 2.444 331 V HA 0.198 4.263 4.120 -0.090 0.000 0.294 331 V C -0.405 175.093 176.094 -0.994 0.000 1.022 331 V CA -0.788 61.062 62.300 -0.750 0.000 0.850 331 V CB 1.563 32.865 31.823 -0.869 0.000 0.992 331 V HN 0.818 nan 8.190 nan 0.000 0.426 332 D N 3.629 123.713 120.400 -0.526 0.000 2.483 332 D HA 0.173 4.759 4.640 -0.090 0.000 0.220 332 D C 0.608 176.780 176.300 -0.212 0.000 1.173 332 D CA -0.101 53.771 54.000 -0.214 0.000 0.964 332 D CB 0.462 41.361 40.800 0.166 0.000 1.046 332 D HN 0.506 nan 8.370 nan 0.000 0.517 333 Y N 1.078 121.334 120.300 -0.074 0.000 2.403 333 Y HA -0.139 4.357 4.550 -0.091 0.000 0.291 333 Y C 2.235 178.085 175.900 -0.084 0.000 1.143 333 Y CA 0.731 58.785 58.100 -0.077 0.000 1.257 333 Y CB 0.071 38.480 38.460 -0.086 0.000 0.984 333 Y HN 0.364 nan 8.280 nan 0.000 0.550 334 Q N -0.682 119.151 119.800 0.055 0.000 2.369 334 Q HA 0.081 4.367 4.340 -0.090 0.000 0.206 334 Q C 1.889 177.888 176.000 -0.003 0.000 0.963 334 Q CA 0.982 56.767 55.803 -0.030 0.000 0.894 334 Q CB -0.163 28.575 28.738 -0.001 0.000 0.965 334 Q HN 0.480 nan 8.270 nan 0.000 0.475 335 A N -0.158 122.680 122.820 0.030 0.000 2.348 335 A HA 0.238 4.504 4.320 -0.090 0.000 0.224 335 A C 0.707 178.282 177.584 -0.014 0.000 1.227 335 A CA -0.325 51.727 52.037 0.025 0.000 0.885 335 A CB 0.192 19.257 19.000 0.109 0.000 0.933 335 A HN 0.159 nan 8.150 nan 0.000 0.506 336 I N 3.159 123.729 120.570 -0.000 0.000 2.379 336 I HA 0.180 4.296 4.170 -0.090 0.000 0.290 336 I C -2.066 174.092 176.117 0.069 0.000 1.063 336 I CA -1.779 59.547 61.300 0.043 0.000 1.351 336 I CB 1.292 39.313 38.000 0.036 0.000 1.410 336 I HN 0.165 nan 8.210 nan 0.000 0.505 337 P HA 0.216 nan 4.420 nan 0.000 0.281 337 P C -0.933 176.471 177.300 0.174 0.000 1.249 337 P CA -0.473 62.667 63.100 0.067 0.000 0.810 337 P CB 1.443 33.133 31.700 -0.016 0.000 1.008 338 S N 0.715 116.460 115.700 0.074 0.000 2.519 338 S HA 0.506 4.922 4.470 -0.090 0.000 0.309 338 S C -0.423 174.164 174.600 -0.020 0.000 1.100 338 S CA -0.533 57.709 58.200 0.069 0.000 1.059 338 S CB 1.044 64.270 63.200 0.043 0.000 1.008 338 S HN 0.230 nan 8.310 nan 0.000 0.478 339 V N 3.261 123.125 119.914 -0.084 0.000 2.709 339 V HA 0.525 4.590 4.120 -0.090 0.000 0.308 339 V C -0.587 175.227 176.094 -0.467 0.000 1.062 339 V CA -0.802 61.301 62.300 -0.329 0.000 0.901 339 V CB 2.086 33.580 31.823 -0.550 0.000 1.003 339 V HN 0.635 nan 8.190 nan 0.000 0.425 340 V N 4.340 124.019 119.914 -0.392 0.000 2.370 340 V HA 0.300 4.365 4.120 -0.090 0.000 0.279 340 V C -0.364 175.525 176.094 -0.342 0.000 1.029 340 V CA -0.377 61.779 62.300 -0.241 0.000 0.870 340 V CB 1.004 32.796 31.823 -0.051 0.000 0.984 340 V HN 0.857 nan 8.190 nan 0.000 0.451 341 Y N 2.884 123.201 120.300 0.029 0.000 2.740 341 Y HA 0.120 4.615 4.550 -0.091 0.000 0.356 341 Y C 1.692 177.609 175.900 0.027 0.000 1.101 341 Y CA -0.454 57.660 58.100 0.024 0.000 1.477 341 Y CB -0.394 38.073 38.460 0.012 0.000 1.296 341 Y HN 0.771 nan 8.280 nan 0.000 0.507 342 T N -2.944 111.672 114.554 0.103 0.000 2.793 342 T HA 0.133 4.429 4.350 -0.090 0.000 0.299 342 T C -0.451 174.350 174.700 0.167 0.000 1.038 342 T CA -0.600 61.561 62.100 0.101 0.000 0.948 342 T CB 1.214 70.135 68.868 0.087 0.000 1.231 342 T HN 0.310 nan 8.240 nan 0.000 0.538 343 H N 1.497 120.629 119.070 0.104 0.000 3.013 343 H HA 0.380 4.882 4.556 -0.091 0.000 0.326 343 H C -2.837 172.574 175.328 0.139 0.000 0.973 343 H CA -2.045 54.062 56.048 0.097 0.000 1.369 343 H CB 1.819 31.633 29.762 0.086 0.000 1.598 343 H HN 0.489 nan 8.280 nan 0.000 0.518 344 P HA 0.057 nan 4.420 nan 0.000 0.270 344 P C -0.168 177.041 177.300 -0.152 0.000 1.223 344 P CA -0.140 62.708 63.100 -0.419 0.000 0.785 344 P CB 1.836 33.282 31.700 -0.424 0.000 0.923 345 E N 0.486 120.587 120.200 -0.165 0.000 2.371 345 E HA 0.415 4.711 4.350 -0.090 0.000 0.257 345 E C -0.148 176.364 176.600 -0.147 0.000 1.134 345 E CA -0.507 55.830 56.400 -0.106 0.000 0.919 345 E CB 0.525 30.168 29.700 -0.095 0.000 1.025 345 E HN 0.392 nan 8.360 nan 0.000 0.438 346 I N 0.649 121.134 120.570 -0.142 0.000 2.533 346 I HA 0.566 4.682 4.170 -0.090 0.000 0.290 346 I C -0.680 175.355 176.117 -0.137 0.000 1.056 346 I CA -0.641 60.577 61.300 -0.137 0.000 1.057 346 I CB 2.001 39.955 38.000 -0.076 0.000 1.240 346 I HN 0.477 nan 8.210 nan 0.000 0.423 347 A N 4.323 127.080 122.820 -0.104 0.000 2.587 347 A HA 1.008 5.274 4.320 -0.090 0.000 0.293 347 A C -1.546 176.031 177.584 -0.012 0.000 1.087 347 A CA -0.596 51.394 52.037 -0.078 0.000 0.692 347 A CB 2.071 21.011 19.000 -0.099 0.000 1.291 347 A HN 0.925 nan 8.150 nan 0.000 0.407 348 A N 0.085 122.898 122.820 -0.011 0.000 2.520 348 A HA 0.759 5.025 4.320 -0.090 0.000 0.298 348 A C -1.416 176.106 177.584 -0.104 0.000 1.051 348 A CA -0.458 51.580 52.037 0.002 0.000 0.690 348 A CB 1.508 20.648 19.000 0.232 0.000 1.281 348 A HN 1.800 nan 8.150 nan 0.000 0.402 349 V N 1.085 120.836 119.914 -0.271 0.000 2.777 349 V HA 0.827 4.893 4.120 -0.090 0.000 0.306 349 V C 0.726 176.720 176.094 -0.167 0.000 1.112 349 V CA 0.253 62.458 62.300 -0.158 0.000 0.917 349 V CB 0.850 32.594 31.823 -0.131 0.000 1.018 349 V HN 2.702 nan 8.190 nan 0.000 0.426 350 G N 3.204 111.952 108.800 -0.087 0.000 2.593 350 G HA2 -0.220 3.686 3.960 -0.090 0.000 0.237 350 G HA3 -0.220 3.686 3.960 -0.090 0.000 0.237 350 G C -0.747 174.126 174.900 -0.046 0.000 1.312 350 G CA -0.058 44.991 45.100 -0.086 0.000 0.896 350 G HN 0.828 nan 8.290 nan 0.000 0.574 351 Y N 1.564 121.924 120.300 0.101 0.000 2.336 351 Y HA 0.486 4.981 4.550 -0.090 0.000 0.331 351 Y C 1.664 177.665 175.900 0.168 0.000 1.211 351 Y CA 0.354 58.513 58.100 0.099 0.000 1.346 351 Y CB 1.020 39.496 38.460 0.027 0.000 1.271 351 Y HN 0.843 nan 8.280 nan 0.000 0.538 352 T N -2.040 112.635 114.554 0.201 0.000 2.847 352 T HA 0.201 4.497 4.350 -0.090 0.000 0.279 352 T C 0.846 175.480 174.700 -0.111 0.000 0.984 352 T CA -0.783 61.260 62.100 -0.095 0.000 0.988 352 T CB 1.049 69.841 68.868 -0.127 0.000 1.040 352 T HN 0.736 nan 8.240 nan 0.000 0.528 353 E N 0.211 120.294 120.200 -0.196 0.000 2.153 353 E HA -0.146 4.149 4.350 -0.090 0.000 0.194 353 E C 1.945 178.494 176.600 -0.086 0.000 0.988 353 E CA 1.107 57.386 56.400 -0.201 0.000 0.811 353 E CB -0.028 29.641 29.700 -0.052 0.000 0.746 353 E HN 0.672 nan 8.360 nan 0.000 0.466 354 E N 1.004 121.178 120.200 -0.044 0.000 2.077 354 E HA -0.171 4.125 4.350 -0.090 0.000 0.193 354 E C 1.751 178.357 176.600 0.011 0.000 0.989 354 E CA 1.020 57.418 56.400 -0.003 0.000 0.800 354 E CB -0.071 29.628 29.700 -0.002 0.000 0.746 354 E HN 0.290 nan 8.360 nan 0.000 0.452 355 E N -0.018 120.196 120.200 0.023 0.000 2.106 355 E HA -0.090 4.206 4.350 -0.090 0.000 0.192 355 E C 1.996 178.596 176.600 0.001 0.000 0.984 355 E CA 0.597 57.040 56.400 0.072 0.000 0.806 355 E CB -0.042 29.786 29.700 0.214 0.000 0.750 355 E HN 0.215 nan 8.360 nan 0.000 0.458 356 L N 0.776 121.947 121.223 -0.087 0.000 2.072 356 L HA -0.151 4.135 4.340 -0.090 0.000 0.205 356 L C 2.305 179.174 176.870 -0.001 0.000 1.079 356 L CA 1.112 55.856 54.840 -0.160 0.000 0.752 356 L CB -0.288 41.521 42.059 -0.416 0.000 0.906 356 L HN 0.015 nan 8.230 nan 0.000 0.436 357 K N 0.307 120.741 120.400 0.058 0.000 2.097 357 K HA -0.131 4.135 4.320 -0.090 0.000 0.206 357 K C 2.207 178.838 176.600 0.053 0.000 1.049 357 K CA 1.378 57.730 56.287 0.108 0.000 0.933 357 K CB -0.246 32.318 32.500 0.107 0.000 0.717 357 K HN 0.271 nan 8.250 nan 0.000 0.442 358 A N 1.221 124.060 122.820 0.032 0.000 2.015 358 A HA -0.163 4.103 4.320 -0.090 0.000 0.219 358 A C 1.724 179.319 177.584 0.018 0.000 1.163 358 A CA 1.164 53.216 52.037 0.026 0.000 0.646 358 A CB -0.187 18.830 19.000 0.028 0.000 0.806 358 A HN 0.310 nan 8.150 nan 0.000 0.448 359 Q N -1.345 118.458 119.800 0.005 0.000 2.360 359 Q HA 0.271 4.557 4.340 -0.090 0.000 0.202 359 Q C 0.832 176.835 176.000 0.004 0.000 0.915 359 Q CA 0.209 56.008 55.803 -0.006 0.000 0.943 359 Q CB 0.217 28.925 28.738 -0.050 0.000 1.064 359 Q HN 0.789 nan 8.270 nan 0.000 0.511 360 G N 2.038 110.851 108.800 0.021 0.000 2.295 360 G HA2 -0.267 3.639 3.960 -0.090 0.000 0.287 360 G HA3 -0.267 3.639 3.960 -0.090 0.000 0.287 360 G C -0.102 174.822 174.900 0.039 0.000 1.055 360 G CA 0.011 45.130 45.100 0.031 0.000 0.922 360 G HN 0.337 nan 8.290 nan 0.000 0.503 361 I N 1.959 122.562 120.570 0.055 0.000 2.315 361 I HA 0.275 4.391 4.170 -0.090 0.000 0.291 361 I C -1.539 174.654 176.117 0.127 0.000 1.006 361 I CA -2.347 58.999 61.300 0.076 0.000 1.265 361 I CB 1.638 39.655 38.000 0.029 0.000 1.387 361 I HN -0.014 nan 8.210 nan 0.000 0.475 362 P HA 0.142 nan 4.420 nan 0.000 0.276 362 P C -1.563 175.678 177.300 -0.099 0.000 1.243 362 P CA 0.227 63.267 63.100 -0.100 0.000 0.768 362 P CB 0.430 32.023 31.700 -0.178 0.000 0.856 363 Y N -0.077 120.143 120.300 -0.134 0.000 2.615 363 Y HA 0.687 5.183 4.550 -0.090 0.000 0.341 363 Y C -0.849 175.029 175.900 -0.036 0.000 1.089 363 Y CA -1.444 56.606 58.100 -0.084 0.000 1.049 363 Y CB 1.566 40.016 38.460 -0.016 0.000 1.296 363 Y HN 0.139 nan 8.280 nan 0.000 0.470 364 K N 1.463 121.939 120.400 0.127 0.000 2.208 364 K HA 0.762 5.027 4.320 -0.090 0.000 0.247 364 K C -1.598 175.123 176.600 0.201 0.000 0.953 364 K CA -1.220 55.105 56.287 0.062 0.000 0.837 364 K CB 2.786 35.327 32.500 0.069 0.000 1.131 364 K HN 0.518 nan 8.250 nan 0.000 0.431 365 V N 1.071 121.065 119.914 0.134 0.000 2.448 365 V HA 0.542 4.608 4.120 -0.090 0.000 0.295 365 V C -0.050 176.119 176.094 0.124 0.000 1.025 365 V CA -0.810 61.594 62.300 0.173 0.000 0.859 365 V CB 1.745 33.664 31.823 0.161 0.000 0.988 365 V HN 0.939 nan 8.190 nan 0.000 0.431 366 G N 3.466 112.355 108.800 0.148 0.000 2.557 366 G HA2 0.664 4.570 3.960 -0.090 0.000 0.310 366 G HA3 0.664 4.570 3.960 -0.090 0.000 0.310 366 G C -1.070 173.925 174.900 0.158 0.000 1.328 366 G CA -0.563 44.620 45.100 0.139 0.000 0.945 366 G HN 0.633 nan 8.290 nan 0.000 0.494 367 K N 1.767 122.255 120.400 0.148 0.000 2.427 367 K HA 0.686 4.951 4.320 -0.090 0.000 0.252 367 K C -2.113 174.632 176.600 0.242 0.000 0.931 367 K CA -0.898 55.490 56.287 0.167 0.000 0.793 367 K CB 2.094 34.606 32.500 0.021 0.000 1.211 367 K HN 0.307 nan 8.250 nan 0.000 0.426 368 F N 5.681 125.703 119.950 0.120 0.000 2.557 368 F HA 0.478 4.951 4.527 -0.090 0.000 0.316 368 F C -2.494 173.408 175.800 0.171 0.000 1.141 368 F CA -1.962 56.096 58.000 0.097 0.000 0.922 368 F CB 1.937 40.970 39.000 0.054 0.000 1.194 368 F HN 0.381 nan 8.300 nan 0.000 0.443 369 P HA 0.154 nan 4.420 nan 0.000 0.286 369 P C 0.001 177.277 177.300 -0.040 0.000 1.261 369 P CA -0.013 63.058 63.100 -0.049 0.000 0.821 369 P CB 1.265 32.883 31.700 -0.136 0.000 1.013 370 Y N 0.838 121.138 120.300 -0.000 0.000 2.333 370 Y HA -0.211 4.286 4.550 -0.089 0.000 0.290 370 Y C 2.759 178.650 175.900 -0.014 0.000 1.144 370 Y CA 1.871 59.986 58.100 0.026 0.000 1.228 370 Y CB -0.277 38.196 38.460 0.022 0.000 0.985 370 Y HN 0.406 nan 8.280 nan 0.000 0.542 371 S N -0.498 115.256 115.700 0.090 0.000 2.442 371 S HA -0.142 4.273 4.470 -0.090 0.000 0.236 371 S C 1.790 176.368 174.600 -0.036 0.000 1.007 371 S CA 0.767 58.981 58.200 0.024 0.000 0.965 371 S CB -0.348 62.850 63.200 -0.005 0.000 0.773 371 S HN 0.321 nan 8.310 nan 0.000 0.504 372 A N 0.758 123.486 122.820 -0.152 0.000 2.345 372 A HA 0.499 4.765 4.320 -0.090 0.000 0.225 372 A C 0.968 178.610 177.584 0.096 0.000 1.243 372 A CA 0.067 52.011 52.037 -0.155 0.000 0.875 372 A CB -0.159 18.495 19.000 -0.578 0.000 0.929 372 A HN 0.438 nan 8.150 nan 0.000 0.502 373 S N -0.497 115.267 115.700 0.107 0.000 2.438 373 S HA 0.462 4.877 4.470 -0.090 0.000 0.293 373 S C 1.418 176.058 174.600 0.066 0.000 1.141 373 S CA 0.032 58.314 58.200 0.137 0.000 1.080 373 S CB 1.109 64.328 63.200 0.031 0.000 0.978 373 S HN 0.447 nan 8.310 nan 0.000 0.479 374 G N 4.537 113.368 108.800 0.052 0.000 2.422 374 G HA2 -0.198 3.708 3.960 -0.090 0.000 0.218 374 G HA3 -0.198 3.708 3.960 -0.090 0.000 0.218 374 G C 1.469 176.358 174.900 -0.019 0.000 1.146 374 G CA 0.666 45.778 45.100 0.019 0.000 0.769 374 G HN 0.667 nan 8.290 nan 0.000 0.547 375 R N 1.142 121.607 120.500 -0.060 0.000 2.075 375 R HA 0.149 4.435 4.340 -0.090 0.000 0.232 375 R C 2.755 179.060 176.300 0.008 0.000 1.126 375 R CA 1.772 57.842 56.100 -0.049 0.000 0.963 375 R CB -0.916 29.339 30.300 -0.076 0.000 0.858 375 R HN 0.225 nan 8.270 nan 0.000 0.435 376 A N 0.893 123.727 122.820 0.024 0.000 1.877 376 A HA -0.133 4.133 4.320 -0.090 0.000 0.216 376 A C 2.119 179.759 177.584 0.093 0.000 1.186 376 A CA 1.421 53.518 52.037 0.101 0.000 0.620 376 A CB -0.472 18.624 19.000 0.159 0.000 0.822 376 A HN 0.217 nan 8.150 nan 0.000 0.443 377 R N -0.390 120.150 120.500 0.068 0.000 2.091 377 R HA -0.133 4.153 4.340 -0.090 0.000 0.238 377 R C 2.430 178.758 176.300 0.047 0.000 1.136 377 R CA 1.485 57.620 56.100 0.057 0.000 0.959 377 R CB -1.161 29.168 30.300 0.047 0.000 0.856 377 R HN 0.542 nan 8.270 nan 0.000 0.437 378 A N 0.795 123.637 122.820 0.036 0.000 1.940 378 A HA -0.139 4.127 4.320 -0.090 0.000 0.219 378 A C 2.212 179.818 177.584 0.036 0.000 1.176 378 A CA 1.525 53.579 52.037 0.029 0.000 0.631 378 A CB -0.388 18.620 19.000 0.014 0.000 0.814 378 A HN 0.236 nan 8.150 nan 0.000 0.446 379 M N -1.780 117.851 119.600 0.051 0.000 2.492 379 M HA 0.129 4.555 4.480 -0.090 0.000 0.262 379 M C 1.379 177.720 176.300 0.067 0.000 1.090 379 M CA 0.994 56.332 55.300 0.063 0.000 1.110 379 M CB 0.120 32.774 32.600 0.090 0.000 1.407 379 M HN 0.652 nan 8.290 nan 0.000 0.470 380 G N 0.712 109.552 108.800 0.067 0.000 2.130 380 G HA2 -0.147 3.759 3.960 -0.090 0.000 0.216 380 G HA3 -0.147 3.759 3.960 -0.090 0.000 0.216 380 G C -0.369 174.581 174.900 0.082 0.000 0.999 380 G CA -0.425 44.712 45.100 0.063 0.000 0.686 380 G HN 0.395 nan 8.290 nan 0.000 0.515 381 E N -0.134 120.129 120.200 0.105 0.000 2.191 381 E HA 0.670 4.966 4.350 -0.090 0.000 0.274 381 E C 1.025 177.698 176.600 0.123 0.000 0.948 381 E CA 0.173 56.645 56.400 0.120 0.000 0.802 381 E CB 1.659 31.458 29.700 0.165 0.000 1.137 381 E HN 0.518 nan 8.360 nan 0.000 0.397 382 T N -2.020 112.589 114.554 0.090 0.000 3.073 382 T HA 0.141 4.437 4.350 -0.090 0.000 0.264 382 T C 0.243 174.983 174.700 0.067 0.000 0.893 382 T CA -0.299 61.856 62.100 0.091 0.000 0.863 382 T CB 0.306 69.207 68.868 0.056 0.000 1.247 382 T HN 0.224 nan 8.240 nan 0.000 0.546 383 E N 1.437 121.631 120.200 -0.009 0.000 2.301 383 E HA 0.558 4.854 4.350 -0.090 0.000 0.275 383 E C 0.422 176.878 176.600 -0.241 0.000 1.030 383 E CA -0.024 56.330 56.400 -0.077 0.000 0.852 383 E CB 1.248 30.892 29.700 -0.094 0.000 1.060 383 E HN 0.680 nan 8.360 nan 0.000 0.401 384 G N 1.476 110.188 108.800 -0.147 0.000 2.479 384 G HA2 0.115 4.021 3.960 -0.090 0.000 0.686 384 G HA3 0.115 4.021 3.960 -0.090 0.000 0.686 384 G C -1.189 173.812 174.900 0.168 0.000 1.295 384 G CA -0.563 44.376 45.100 -0.269 0.000 0.922 384 G HN 0.569 nan 8.290 nan 0.000 0.582 385 F N -2.212 117.824 119.950 0.144 0.000 2.807 385 F HA 0.834 5.307 4.527 -0.090 0.000 0.316 385 F C -1.224 174.726 175.800 0.250 0.000 1.162 385 F CA -1.749 56.404 58.000 0.254 0.000 0.910 385 F CB 0.930 39.995 39.000 0.109 0.000 1.314 385 F HN 0.649 nan 8.300 nan 0.000 0.454 386 I N 2.080 122.943 120.570 0.489 0.000 2.498 386 I HA 0.457 4.573 4.170 -0.090 0.000 0.290 386 I C -1.096 175.290 176.117 0.448 0.000 1.032 386 I CA -0.813 60.687 61.300 0.334 0.000 1.073 386 I CB 2.316 40.444 38.000 0.212 0.000 1.251 386 I HN 0.717 nan 8.210 nan 0.000 0.426 387 K N 5.545 126.192 120.400 0.412 0.000 2.345 387 K HA 0.707 4.973 4.320 -0.090 0.000 0.255 387 K C -1.754 174.999 176.600 0.256 0.000 0.934 387 K CA -0.510 55.987 56.287 0.351 0.000 0.801 387 K CB 2.160 34.906 32.500 0.410 0.000 1.137 387 K HN 0.385 nan 8.250 nan 0.000 0.424 388 V N 5.793 125.833 119.914 0.209 0.000 2.495 388 V HA 0.395 4.461 4.120 -0.090 0.000 0.298 388 V C -0.505 175.706 176.094 0.194 0.000 1.031 388 V CA -0.872 61.531 62.300 0.172 0.000 0.871 388 V CB 1.448 33.354 31.823 0.139 0.000 0.988 388 V HN 0.688 nan 8.190 nan 0.000 0.432 389 L N 4.688 126.026 121.223 0.191 0.000 2.287 389 L HA 0.877 5.162 4.340 -0.090 0.000 0.287 389 L C 0.143 177.129 176.870 0.194 0.000 1.022 389 L CA -0.356 54.605 54.840 0.201 0.000 0.814 389 L CB 1.544 43.670 42.059 0.112 0.000 1.217 389 L HN 0.727 nan 8.230 nan 0.000 0.420 390 A N 1.488 124.446 122.820 0.231 0.000 2.401 390 A HA 0.506 4.772 4.320 -0.090 0.000 0.310 390 A C -1.048 176.682 177.584 0.244 0.000 1.075 390 A CA -0.644 51.524 52.037 0.219 0.000 0.746 390 A CB 0.973 20.095 19.000 0.203 0.000 1.277 390 A HN 0.771 nan 8.150 nan 0.000 0.425 391 H N 1.502 120.660 119.070 0.146 0.000 2.964 391 H HA 0.312 4.814 4.556 -0.090 0.000 0.328 391 H C 1.306 176.705 175.328 0.119 0.000 1.030 391 H CA 1.002 57.128 56.048 0.129 0.000 1.445 391 H CB 1.185 31.001 29.762 0.090 0.000 1.449 391 H HN 0.734 nan 8.280 nan 0.000 0.581 392 A N 5.094 127.748 122.820 -0.277 0.000 2.070 392 A HA -0.130 4.136 4.320 -0.090 0.000 0.220 392 A C 1.862 179.429 177.584 -0.027 0.000 1.159 392 A CA 1.232 53.188 52.037 -0.136 0.000 0.656 392 A CB -0.075 18.810 19.000 -0.193 0.000 0.800 392 A HN 0.647 nan 8.150 nan 0.000 0.453 393 K N -1.338 119.103 120.400 0.068 0.000 2.286 393 K HA 0.022 4.288 4.320 -0.090 0.000 0.203 393 K C 2.046 178.805 176.600 0.265 0.000 1.078 393 K CA 1.656 58.072 56.287 0.215 0.000 0.957 393 K CB -0.870 31.786 32.500 0.261 0.000 1.018 393 K HN 0.579 nan 8.250 nan 0.000 0.484 394 T N -1.160 113.634 114.554 0.399 0.000 3.081 394 T HA 0.001 4.297 4.350 -0.090 0.000 0.255 394 T C 0.594 175.398 174.700 0.174 0.000 1.113 394 T CA 0.897 63.108 62.100 0.184 0.000 1.082 394 T CB 0.024 68.910 68.868 0.030 0.000 0.939 394 T HN 0.178 nan 8.240 nan 0.000 0.506 395 D N 0.630 121.172 120.400 0.236 0.000 3.046 395 D HA -0.204 4.381 4.640 -0.090 0.000 0.210 395 D C 0.244 176.643 176.300 0.165 0.000 1.124 395 D CA 0.839 54.965 54.000 0.209 0.000 0.986 395 D CB -1.401 39.522 40.800 0.205 0.000 1.118 395 D HN 0.726 nan 8.370 nan 0.000 0.416 396 R N 0.683 121.277 120.500 0.157 0.000 2.570 396 R HA 0.261 4.547 4.340 -0.090 0.000 0.277 396 R C 0.372 176.758 176.300 0.143 0.000 1.039 396 R CA -0.212 55.955 56.100 0.112 0.000 1.065 396 R CB 0.253 30.592 30.300 0.065 0.000 0.964 396 R HN 0.282 nan 8.270 nan 0.000 0.428 397 I N 6.404 127.043 120.570 0.116 0.000 2.598 397 I HA -0.112 4.004 4.170 -0.090 0.000 0.284 397 I C 1.063 177.265 176.117 0.143 0.000 1.140 397 I CA 0.230 61.605 61.300 0.124 0.000 1.420 397 I CB 0.731 38.786 38.000 0.092 0.000 1.387 397 I HN 0.705 nan 8.210 nan 0.000 0.553 398 L N 5.777 127.099 121.223 0.166 0.000 2.470 398 L HA 0.401 4.687 4.340 -0.090 0.000 0.219 398 L C 0.943 177.958 176.870 0.242 0.000 1.071 398 L CA 0.033 55.004 54.840 0.219 0.000 0.850 398 L CB 0.064 42.226 42.059 0.172 0.000 1.040 398 L HN 0.774 nan 8.230 nan 0.000 0.475 399 G N -0.605 108.291 108.800 0.159 0.000 2.579 399 G HA2 0.523 4.429 3.960 -0.090 0.000 0.292 399 G HA3 0.523 4.429 3.960 -0.090 0.000 0.292 399 G C -1.990 172.901 174.900 -0.016 0.000 1.484 399 G CA -0.351 44.802 45.100 0.088 0.000 0.813 399 G HN -0.293 nan 8.290 nan 0.000 0.515 400 V N 0.947 120.678 119.914 -0.306 0.000 2.686 400 V HA 0.724 4.789 4.120 -0.090 0.000 0.306 400 V C -0.903 174.831 176.094 -0.599 0.000 1.065 400 V CA -0.846 61.315 62.300 -0.232 0.000 0.894 400 V CB 1.946 33.707 31.823 -0.103 0.000 1.004 400 V HN 0.943 nan 8.190 nan 0.000 0.424 401 H N 1.219 120.336 119.070 0.078 0.000 2.930 401 H HA 0.889 5.390 4.556 -0.091 0.000 0.371 401 H C 0.170 175.507 175.328 0.015 0.000 1.169 401 H CA -0.073 56.004 56.048 0.048 0.000 1.157 401 H CB 2.358 32.166 29.762 0.076 0.000 1.789 401 H HN 1.061 nan 8.280 nan 0.000 0.547 402 G N 0.311 109.109 108.800 -0.003 0.000 2.576 402 G HA2 0.494 4.400 3.960 -0.090 0.000 0.290 402 G HA3 0.494 4.400 3.960 -0.090 0.000 0.290 402 G C -1.863 172.831 174.900 -0.343 0.000 1.442 402 G CA -0.662 44.299 45.100 -0.232 0.000 0.792 402 G HN 0.701 nan 8.290 nan 0.000 0.491 403 I N -0.000 120.248 120.570 -0.537 0.000 2.644 403 I HA 0.763 4.879 4.170 -0.090 0.000 0.291 403 I C -0.154 175.631 176.117 -0.553 0.000 1.180 403 I CA 0.111 61.125 61.300 -0.476 0.000 1.040 403 I CB 1.887 39.576 38.000 -0.520 0.000 1.255 403 I HN 1.584 nan 8.210 nan 0.000 0.422 404 G N 4.414 112.890 108.800 -0.540 0.000 2.339 404 G HA2 0.475 4.381 3.960 -0.090 0.000 0.302 404 G HA3 0.475 4.381 3.960 -0.090 0.000 0.302 404 G C -1.223 173.358 174.900 -0.531 0.000 1.425 404 G CA -0.353 44.193 45.100 -0.923 0.000 0.899 404 G HN 1.019 nan 8.290 nan 0.000 0.619 405 A N 0.186 122.718 122.820 -0.480 0.000 2.566 405 A HA 0.515 4.781 4.320 -0.090 0.000 0.245 405 A C 1.491 179.114 177.584 0.066 0.000 1.056 405 A CA 1.393 53.330 52.037 -0.167 0.000 0.757 405 A CB -0.449 18.567 19.000 0.026 0.000 0.979 405 A HN 1.748 nan 8.150 nan 0.000 0.508 406 R N 0.956 121.486 120.500 0.050 0.000 3.627 406 R HA -0.186 4.100 4.340 -0.090 0.000 0.281 406 R C 0.777 177.131 176.300 0.090 0.000 1.140 406 R CA 0.621 56.776 56.100 0.092 0.000 0.761 406 R CB -2.405 27.963 30.300 0.113 0.000 1.181 406 R HN 0.635 nan 8.270 nan 0.000 0.472 407 V N -0.303 119.648 119.914 0.061 0.000 2.594 407 V HA -0.160 3.905 4.120 -0.090 0.000 0.253 407 V C 2.339 178.441 176.094 0.013 0.000 1.069 407 V CA 2.440 64.781 62.300 0.069 0.000 1.082 407 V CB -0.227 31.602 31.823 0.009 0.000 0.680 407 V HN 0.650 nan 8.190 nan 0.000 0.469 408 G N -0.839 107.951 108.800 -0.017 0.000 2.402 408 G HA2 -0.224 3.682 3.960 -0.090 0.000 0.216 408 G HA3 -0.224 3.682 3.960 -0.090 0.000 0.216 408 G C 1.265 176.173 174.900 0.014 0.000 1.162 408 G CA 0.908 45.989 45.100 -0.032 0.000 0.777 408 G HN 0.545 nan 8.290 nan 0.000 0.539 409 D N 0.323 120.750 120.400 0.046 0.000 2.144 409 D HA -0.075 4.511 4.640 -0.090 0.000 0.200 409 D C 2.776 179.090 176.300 0.025 0.000 0.978 409 D CA 0.624 54.648 54.000 0.040 0.000 0.833 409 D CB -0.321 40.511 40.800 0.053 0.000 0.961 409 D HN 0.206 nan 8.370 nan 0.000 0.470 410 V N 0.974 120.909 119.914 0.034 0.000 2.343 410 V HA -0.200 3.866 4.120 -0.090 0.000 0.247 410 V C 2.236 178.338 176.094 0.014 0.000 1.051 410 V CA 1.015 63.333 62.300 0.030 0.000 1.036 410 V CB -0.305 31.542 31.823 0.039 0.000 0.654 410 V HN 0.131 nan 8.190 nan 0.000 0.451 411 L N 0.462 121.684 121.223 -0.001 0.000 2.622 411 L HA 0.081 4.366 4.340 -0.090 0.000 0.233 411 L C 2.342 179.188 176.870 -0.039 0.000 1.156 411 L CA 1.382 56.208 54.840 -0.023 0.000 0.866 411 L CB -1.238 40.795 42.059 -0.043 0.000 0.980 411 L HN 0.270 nan 8.230 nan 0.000 0.448 412 A N -0.918 121.881 122.820 -0.036 0.000 1.972 412 A HA -0.221 4.045 4.320 -0.090 0.000 0.219 412 A C 2.360 179.905 177.584 -0.065 0.000 1.169 412 A CA 1.579 53.581 52.037 -0.060 0.000 0.635 412 A CB -0.336 18.634 19.000 -0.051 0.000 0.810 412 A HN 0.488 nan 8.150 nan 0.000 0.446 413 E N -0.239 119.941 120.200 -0.034 0.000 2.107 413 E HA -0.069 4.227 4.350 -0.090 0.000 0.191 413 E C 2.140 178.721 176.600 -0.030 0.000 0.982 413 E CA 0.784 57.171 56.400 -0.023 0.000 0.809 413 E CB -0.184 29.536 29.700 0.032 0.000 0.756 413 E HN 0.558 nan 8.360 nan 0.000 0.459 414 A N 1.180 123.985 122.820 -0.024 0.000 1.930 414 A HA -0.079 4.187 4.320 -0.090 0.000 0.217 414 A C 2.355 179.909 177.584 -0.050 0.000 1.175 414 A CA 1.614 53.636 52.037 -0.026 0.000 0.627 414 A CB -0.612 18.368 19.000 -0.033 0.000 0.815 414 A HN 0.378 nan 8.150 nan 0.000 0.443 415 A N -0.543 122.233 122.820 -0.074 0.000 1.902 415 A HA -0.032 4.234 4.320 -0.090 0.000 0.217 415 A C 2.116 179.626 177.584 -0.124 0.000 1.181 415 A CA 1.708 53.692 52.037 -0.088 0.000 0.623 415 A CB -0.570 18.364 19.000 -0.109 0.000 0.818 415 A HN 0.642 nan 8.150 nan 0.000 0.443 416 L N -0.328 120.783 121.223 -0.187 0.000 2.093 416 L HA -0.016 4.269 4.340 -0.090 0.000 0.208 416 L C 2.662 179.301 176.870 -0.386 0.000 1.085 416 L CA 2.015 56.638 54.840 -0.362 0.000 0.755 416 L CB -0.739 41.112 42.059 -0.346 0.000 0.904 416 L HN 0.340 nan 8.230 nan 0.000 0.435 417 A N -0.545 122.184 122.820 -0.152 0.000 1.902 417 A HA -0.186 4.080 4.320 -0.090 0.000 0.217 417 A C 2.273 179.869 177.584 0.021 0.000 1.181 417 A CA 2.051 54.073 52.037 -0.026 0.000 0.623 417 A CB -0.910 18.103 19.000 0.021 0.000 0.818 417 A HN 0.481 nan 8.150 nan 0.000 0.443 418 L N -2.225 119.007 121.223 0.016 0.000 2.093 418 L HA -0.133 4.153 4.340 -0.090 0.000 0.208 418 L C 2.423 179.357 176.870 0.108 0.000 1.085 418 L CA 1.231 56.109 54.840 0.063 0.000 0.755 418 L CB -0.434 41.655 42.059 0.049 0.000 0.904 418 L HN 0.473 nan 8.230 nan 0.000 0.435 419 F N -0.022 119.857 119.950 -0.119 0.000 2.171 419 F HA -0.212 4.262 4.527 -0.090 0.000 0.300 419 F C 1.787 177.662 175.800 0.125 0.000 1.090 419 F CA 1.284 59.232 58.000 -0.086 0.000 1.293 419 F CB -0.110 38.728 39.000 -0.271 0.000 1.013 419 F HN -0.030 nan 8.300 nan 0.000 0.486 420 F N 0.966 120.935 119.950 0.031 0.000 2.692 420 F HA 0.209 4.682 4.527 -0.090 0.000 0.303 420 F C 0.964 176.730 175.800 -0.057 0.000 1.114 420 F CA -0.507 57.454 58.000 -0.066 0.000 1.361 420 F CB -1.392 37.611 39.000 0.005 0.000 1.063 420 F HN -0.105 nan 8.300 nan 0.000 0.550 421 K N -0.265 120.213 120.400 0.130 0.000 3.035 421 K HA -0.196 4.070 4.320 -0.090 0.000 0.262 421 K C 0.501 177.147 176.600 0.078 0.000 1.024 421 K CA 0.342 56.675 56.287 0.077 0.000 0.748 421 K CB -1.686 30.834 32.500 0.032 0.000 1.247 421 K HN 0.265 nan 8.250 nan 0.000 0.482 422 A N 1.271 124.154 122.820 0.104 0.000 2.366 422 A HA 0.449 4.715 4.320 -0.090 0.000 0.249 422 A C 0.805 178.418 177.584 0.048 0.000 1.084 422 A CA 0.240 52.323 52.037 0.077 0.000 0.794 422 A CB 0.465 19.524 19.000 0.097 0.000 1.034 422 A HN 0.459 nan 8.150 nan 0.000 0.491 423 S N -0.019 115.688 115.700 0.011 0.000 2.713 423 S HA 0.599 5.015 4.470 -0.090 0.000 0.283 423 S C 1.102 175.692 174.600 -0.017 0.000 1.161 423 S CA -0.148 58.054 58.200 0.002 0.000 0.999 423 S CB 1.394 64.568 63.200 -0.044 0.000 1.039 423 S HN 1.605 nan 8.310 nan 0.000 0.548 424 A N 0.315 123.145 122.820 0.017 0.000 1.933 424 A HA -0.093 4.173 4.320 -0.090 0.000 0.218 424 A C 2.076 179.601 177.584 -0.098 0.000 1.175 424 A CA 1.718 53.780 52.037 0.041 0.000 0.628 424 A CB -1.165 17.935 19.000 0.166 0.000 0.814 424 A HN 1.008 nan 8.150 nan 0.000 0.444 425 E N -0.114 119.851 120.200 -0.392 0.000 2.077 425 E HA -0.243 4.053 4.350 -0.090 0.000 0.193 425 E C 1.253 177.556 176.600 -0.494 0.000 0.989 425 E CA 1.352 57.191 56.400 -0.936 0.000 0.800 425 E CB -0.169 28.574 29.700 -1.595 0.000 0.746 425 E HN 0.544 nan 8.360 nan 0.000 0.452 426 D N 0.628 120.857 120.400 -0.285 0.000 2.104 426 D HA -0.184 4.402 4.640 -0.090 0.000 0.194 426 D C 2.038 178.299 176.300 -0.065 0.000 0.994 426 D CA 0.897 54.810 54.000 -0.145 0.000 0.830 426 D CB -0.276 40.484 40.800 -0.067 0.000 0.959 426 D HN 0.218 nan 8.370 nan 0.000 0.452 427 L N 0.850 122.058 121.223 -0.026 0.000 2.056 427 L HA 0.050 4.336 4.340 -0.090 0.000 0.207 427 L C 2.223 179.137 176.870 0.073 0.000 1.078 427 L CA 2.019 56.891 54.840 0.053 0.000 0.749 427 L CB -0.970 41.122 42.059 0.055 0.000 0.901 427 L HN 0.037 nan 8.230 nan 0.000 0.433 428 G N -0.914 107.884 108.800 -0.003 0.000 2.443 428 G HA2 -0.197 3.709 3.960 -0.090 0.000 0.219 428 G HA3 -0.197 3.709 3.960 -0.090 0.000 0.219 428 G C 1.658 176.571 174.900 0.022 0.000 1.131 428 G CA 0.283 45.388 45.100 0.008 0.000 0.775 428 G HN 0.282 nan 8.290 nan 0.000 0.547 429 R N 0.535 121.013 120.500 -0.036 0.000 2.200 429 R HA 0.243 4.528 4.340 -0.090 0.000 0.208 429 R C 1.475 177.795 176.300 0.034 0.000 1.033 429 R CA 0.481 56.566 56.100 -0.024 0.000 1.000 429 R CB -0.401 29.827 30.300 -0.119 0.000 0.906 429 R HN 0.323 nan 8.270 nan 0.000 0.462 430 A N 2.963 125.826 122.820 0.071 0.000 2.483 430 A HA 0.239 4.505 4.320 -0.090 0.000 0.238 430 A C -2.152 175.464 177.584 0.053 0.000 1.070 430 A CA -0.876 51.183 52.037 0.037 0.000 0.770 430 A CB -0.146 18.856 19.000 0.004 0.000 1.008 430 A HN -0.054 nan 8.150 nan 0.000 0.497 431 P HA 0.374 nan 4.420 nan 0.000 0.271 431 P C -0.982 176.195 177.300 -0.205 0.000 1.216 431 P CA 0.509 63.588 63.100 -0.036 0.000 0.771 431 P CB 0.502 32.175 31.700 -0.045 0.000 0.864 432 H N 0.371 119.445 119.070 0.006 0.000 2.667 432 H HA 0.568 5.070 4.556 -0.090 0.000 0.353 432 H C -0.227 175.117 175.328 0.026 0.000 1.072 432 H CA -0.723 55.329 56.048 0.006 0.000 1.214 432 H CB 1.401 31.158 29.762 -0.009 0.000 1.600 432 H HN 0.393 nan 8.280 nan 0.000 0.527 433 A N 2.771 125.654 122.820 0.106 0.000 2.498 433 A HA 0.128 4.394 4.320 -0.090 0.000 0.239 433 A C -0.335 177.322 177.584 0.122 0.000 1.068 433 A CA 0.232 52.323 52.037 0.090 0.000 0.766 433 A CB -0.025 19.003 19.000 0.047 0.000 1.003 433 A HN 0.797 nan 8.150 nan 0.000 0.497 434 H N 3.555 122.643 119.070 0.030 0.000 2.489 434 H HA 0.543 5.045 4.556 -0.090 0.000 0.343 434 H C -2.532 172.808 175.328 0.020 0.000 1.086 434 H CA -1.655 54.407 56.048 0.023 0.000 1.198 434 H CB 1.870 31.644 29.762 0.019 0.000 1.490 434 H HN 0.627 nan 8.280 nan 0.000 0.504 435 P HA 0.249 nan 4.420 nan 0.000 0.301 435 P C -1.312 175.857 177.300 -0.218 0.000 1.348 435 P CA -0.549 62.190 63.100 -0.601 0.000 0.826 435 P CB 1.464 32.801 31.700 -0.604 0.000 0.945 436 S N 1.760 117.372 115.700 -0.148 0.000 2.588 436 S HA 0.368 4.784 4.470 -0.090 0.000 0.275 436 S C 0.883 175.440 174.600 -0.072 0.000 1.130 436 S CA -0.935 57.225 58.200 -0.066 0.000 0.855 436 S CB 1.173 64.366 63.200 -0.012 0.000 1.116 436 S HN 0.218 nan 8.310 nan 0.000 0.472 437 L N 1.789 122.977 121.223 -0.059 0.000 2.275 437 L HA -0.047 4.239 4.340 -0.090 0.000 0.215 437 L C 2.806 179.616 176.870 -0.100 0.000 1.119 437 L CA 1.290 56.064 54.840 -0.110 0.000 0.790 437 L CB -0.694 41.326 42.059 -0.066 0.000 0.919 437 L HN 0.963 nan 8.230 nan 0.000 0.443 438 S N -0.576 115.107 115.700 -0.028 0.000 2.442 438 S HA -0.192 4.224 4.470 -0.090 0.000 0.236 438 S C 1.573 176.108 174.600 -0.108 0.000 1.007 438 S CA 0.948 59.156 58.200 0.014 0.000 0.965 438 S CB -0.306 62.993 63.200 0.166 0.000 0.773 438 S HN 0.524 nan 8.310 nan 0.000 0.504 439 E N 1.001 121.121 120.200 -0.132 0.000 2.268 439 E HA -0.009 4.287 4.350 -0.090 0.000 0.195 439 E C 1.792 178.182 176.600 -0.349 0.000 0.995 439 E CA 1.087 57.339 56.400 -0.247 0.000 0.836 439 E CB -0.402 29.218 29.700 -0.135 0.000 0.763 439 E HN 0.636 nan 8.360 nan 0.000 0.491 440 I N 0.701 121.126 120.570 -0.242 0.000 2.252 440 I HA -0.240 3.876 4.170 -0.090 0.000 0.245 440 I C 2.395 178.422 176.117 -0.149 0.000 1.102 440 I CA 0.533 61.737 61.300 -0.160 0.000 1.385 440 I CB -0.117 37.814 38.000 -0.115 0.000 1.064 440 I HN 0.146 nan 8.210 nan 0.000 0.414 441 L N 1.228 122.365 121.223 -0.144 0.000 2.056 441 L HA -0.195 4.091 4.340 -0.090 0.000 0.207 441 L C 2.455 179.211 176.870 -0.189 0.000 1.078 441 L CA 1.871 56.653 54.840 -0.097 0.000 0.749 441 L CB -0.730 41.296 42.059 -0.055 0.000 0.901 441 L HN 0.096 nan 8.230 nan 0.000 0.433 442 K N -0.720 119.435 120.400 -0.408 0.000 2.032 442 K HA -0.207 4.059 4.320 -0.090 0.000 0.209 442 K C 1.930 178.357 176.600 -0.288 0.000 1.048 442 K CA 1.698 57.693 56.287 -0.488 0.000 0.927 442 K CB -0.100 31.890 32.500 -0.850 0.000 0.712 442 K HN 0.360 nan 8.250 nan 0.000 0.441 443 E N 0.219 120.178 120.200 -0.402 0.000 2.106 443 E HA -0.142 4.153 4.350 -0.090 0.000 0.192 443 E C 1.933 178.443 176.600 -0.151 0.000 0.984 443 E CA 1.069 57.213 56.400 -0.426 0.000 0.806 443 E CB -0.183 28.800 29.700 -1.196 0.000 0.750 443 E HN 0.446 nan 8.360 nan 0.000 0.458 444 A N 1.502 124.286 122.820 -0.060 0.000 1.902 444 A HA -0.073 4.192 4.320 -0.090 0.000 0.217 444 A C 2.419 180.059 177.584 0.094 0.000 1.181 444 A CA 1.942 54.041 52.037 0.104 0.000 0.623 444 A CB -0.504 18.584 19.000 0.148 0.000 0.818 444 A HN 0.264 nan 8.150 nan 0.000 0.443 445 A N -0.210 122.640 122.820 0.050 0.000 1.877 445 A HA -0.027 4.239 4.320 -0.090 0.000 0.216 445 A C 2.172 179.850 177.584 0.157 0.000 1.186 445 A CA 1.446 53.535 52.037 0.087 0.000 0.620 445 A CB -0.629 18.395 19.000 0.040 0.000 0.822 445 A HN 0.461 nan 8.150 nan 0.000 0.443 446 L N -0.751 120.553 121.223 0.136 0.000 2.042 446 L HA -0.230 4.056 4.340 -0.090 0.000 0.210 446 L C 3.109 180.109 176.870 0.216 0.000 1.076 446 L CA 1.134 56.127 54.840 0.254 0.000 0.749 446 L CB -0.555 41.599 42.059 0.158 0.000 0.893 446 L HN 0.462 nan 8.230 nan 0.000 0.432 447 A N -0.113 122.788 122.820 0.135 0.000 1.933 447 A HA -0.162 4.104 4.320 -0.090 0.000 0.218 447 A C 2.519 180.173 177.584 0.117 0.000 1.175 447 A CA 1.708 53.811 52.037 0.110 0.000 0.628 447 A CB -0.638 18.437 19.000 0.125 0.000 0.814 447 A HN 0.415 nan 8.150 nan 0.000 0.444 448 A N -1.365 121.551 122.820 0.160 0.000 1.898 448 A HA -0.132 4.134 4.320 -0.090 0.000 0.216 448 A C 1.978 179.689 177.584 0.213 0.000 1.181 448 A CA 1.647 53.787 52.037 0.171 0.000 0.620 448 A CB -0.896 18.215 19.000 0.186 0.000 0.819 448 A HN 0.887 nan 8.150 nan 0.000 0.442 449 W N 1.381 122.711 121.300 0.049 0.000 2.355 449 W HA -0.138 4.468 4.660 -0.091 0.000 0.309 449 W C 1.554 178.092 176.519 0.032 0.000 1.206 449 W CA 1.847 59.218 57.345 0.043 0.000 1.284 449 W CB -0.363 29.120 29.460 0.038 0.000 1.145 449 W HN 0.473 nan 8.180 nan 0.000 0.502 450 E N 0.427 120.522 120.200 -0.176 0.000 2.502 450 E HA -0.062 4.234 4.350 -0.090 0.000 0.194 450 E C 0.522 177.019 176.600 -0.172 0.000 1.062 450 E CA -0.226 55.949 56.400 -0.376 0.000 0.867 450 E CB -0.208 29.293 29.700 -0.333 0.000 0.888 450 E HN -0.142 nan 8.360 nan 0.000 0.510 451 R N 3.439 123.901 120.500 -0.064 0.000 2.480 451 R HA 0.013 4.299 4.340 -0.090 0.000 0.303 451 R C -1.881 174.383 176.300 -0.060 0.000 0.985 451 R CA -0.956 55.123 56.100 -0.035 0.000 1.051 451 R CB 0.078 30.384 30.300 0.010 0.000 0.935 451 R HN -0.013 nan 8.270 nan 0.000 0.410 452 P HA 0.000 nan 4.420 nan 0.000 0.216 452 P CA 0.000 63.062 63.100 -0.064 0.000 0.800 452 P CB 0.000 31.665 31.700 -0.059 0.000 0.726