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 2rjh_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQAATVVINR RALRHNLQRL RELAPASKMV AVVKANAYGH GLLETARTLP DATA SEQUENCE DADAFGVARL EEALRLRAGG ITKPVLLLEG FFDARDLPTI SAQHFHTAVH DATA SEQUENCE NEEQLAALEE ASLDEPVTVW MXLDTGMHRL GVRPEQAEAF YHRLTQCKNV DATA SEQUENCE RQPVNIVSHF ARADEPKCGA TEKQLAIFNT FCEGKPGQRS IAASGGILLW DATA SEQUENCE PQSHFDWVRP GIILYGVSPL EDRSTGADFG CQPVMSLTSS LIAVREHKAG DATA SEQUENCE EPVGYGGTWV SERDTRLGVV AMGYGDGYPR AAPSGTPVLV NGREVPIVGR DATA SEQUENCE VAMDMICVDL GPQAQDKAGD PVILWGEGLP VERIAEMTKV SAYELITRLT DATA SEQUENCE SRVAMKYVD 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 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 Q N 1.793 121.570 119.800 -0.039 0.000 2.319 2 Q HA 0.463 4.803 4.340 0.000 0.000 0.217 2 Q C 0.159 176.123 176.000 -0.059 0.000 0.924 2 Q CA 0.504 56.278 55.803 -0.047 0.000 0.964 2 Q CB -0.458 28.255 28.738 -0.042 0.000 1.025 2 Q HN 0.501 nan 8.270 nan 0.000 0.465 3 A N 1.216 123.999 122.820 -0.062 0.000 3.444 3 A HA 0.733 5.053 4.320 0.000 0.000 0.189 3 A C -0.126 177.406 177.584 -0.087 0.000 1.542 3 A CA -0.236 51.757 52.037 -0.073 0.000 0.867 3 A CB -0.384 18.577 19.000 -0.065 0.000 1.712 3 A HN 0.507 nan 8.150 nan 0.000 0.556 4 A N 0.358 123.122 122.820 -0.093 0.000 2.540 4 A HA 0.435 4.756 4.320 0.000 0.000 0.268 4 A C 0.117 177.640 177.584 -0.102 0.000 1.061 4 A CA 1.148 53.121 52.037 -0.108 0.000 0.821 4 A CB -1.367 17.577 19.000 -0.094 0.000 0.970 4 A HN 0.687 nan 8.150 nan 0.000 0.524 5 T N 2.560 117.040 114.554 -0.124 0.000 2.921 5 T HA 0.440 4.790 4.350 0.000 0.000 0.297 5 T C -0.530 174.077 174.700 -0.155 0.000 1.013 5 T CA -0.449 61.580 62.100 -0.119 0.000 0.990 5 T CB 1.576 70.384 68.868 -0.101 0.000 1.023 5 T HN 0.366 nan 8.240 nan 0.000 0.447 6 V N 3.983 123.804 119.914 -0.155 0.000 2.350 6 V HA 0.366 4.486 4.120 0.000 0.000 0.276 6 V C -0.042 175.934 176.094 -0.197 0.000 1.028 6 V CA -0.558 61.632 62.300 -0.182 0.000 0.860 6 V CB 1.380 33.100 31.823 -0.171 0.000 0.990 6 V HN 0.718 nan 8.190 nan 0.000 0.453 7 V N 6.800 126.612 119.914 -0.169 0.000 2.407 7 V HA 0.445 4.565 4.120 0.000 0.000 0.278 7 V C -0.060 175.949 176.094 -0.143 0.000 1.037 7 V CA -0.493 61.708 62.300 -0.166 0.000 0.900 7 V CB 1.566 33.330 31.823 -0.099 0.000 0.983 7 V HN 0.548 nan 8.190 nan 0.000 0.459 8 I N 4.540 124.967 120.570 -0.238 0.000 2.362 8 I HA 0.338 4.508 4.170 0.000 0.000 0.289 8 I C 0.178 176.313 176.117 0.030 0.000 0.994 8 I CA -0.520 60.726 61.300 -0.091 0.000 1.158 8 I CB 1.492 39.375 38.000 -0.196 0.000 1.315 8 I HN 0.542 nan 8.210 nan 0.000 0.451 9 N N 6.555 125.315 118.700 0.100 0.000 2.415 9 N HA 0.184 4.924 4.740 0.000 0.000 0.246 9 N C 1.043 176.633 175.510 0.133 0.000 1.078 9 N CA -0.144 52.967 53.050 0.102 0.000 0.942 9 N CB 0.930 39.467 38.487 0.083 0.000 1.140 9 N HN 0.467 nan 8.380 nan 0.000 0.501 10 R N 2.332 122.919 120.500 0.146 0.000 2.148 10 R HA -0.050 4.290 4.340 0.000 0.000 0.227 10 R C 1.831 178.191 176.300 0.099 0.000 1.103 10 R CA 0.805 56.990 56.100 0.141 0.000 0.983 10 R CB 0.164 30.548 30.300 0.140 0.000 0.874 10 R HN 0.501 nan 8.270 nan 0.000 0.451 11 R N 0.894 121.444 120.500 0.084 0.000 2.090 11 R HA -0.034 4.306 4.340 0.000 0.000 0.228 11 R C 2.129 178.480 176.300 0.084 0.000 1.110 11 R CA 1.231 57.374 56.100 0.072 0.000 0.973 11 R CB -0.109 30.222 30.300 0.053 0.000 0.869 11 R HN 0.197 nan 8.270 nan 0.000 0.440 12 A N 1.058 123.922 122.820 0.073 0.000 1.898 12 A HA -0.142 4.178 4.320 0.000 0.000 0.216 12 A C 1.964 179.605 177.584 0.096 0.000 1.181 12 A CA 0.930 53.010 52.037 0.072 0.000 0.620 12 A CB -0.560 18.475 19.000 0.059 0.000 0.819 12 A HN 0.317 nan 8.150 nan 0.000 0.442 13 L N 0.123 121.390 121.223 0.072 0.000 2.012 13 L HA -0.166 4.174 4.340 0.000 0.000 0.210 13 L C 2.575 179.451 176.870 0.011 0.000 1.073 13 L CA 1.991 56.843 54.840 0.020 0.000 0.748 13 L CB -0.740 41.348 42.059 0.048 0.000 0.891 13 L HN 0.377 nan 8.230 nan 0.000 0.431 14 R N -1.870 118.657 120.500 0.045 0.000 2.092 14 R HA -0.186 4.154 4.340 0.000 0.000 0.231 14 R C 2.325 178.639 176.300 0.023 0.000 1.119 14 R CA 1.164 57.281 56.100 0.028 0.000 0.970 14 R CB -0.732 29.593 30.300 0.041 0.000 0.864 14 R HN 0.548 nan 8.270 nan 0.000 0.440 15 H N 1.441 120.501 119.070 -0.017 0.000 2.353 15 H HA -0.067 4.489 4.556 0.000 0.000 0.300 15 H C 1.235 176.544 175.328 -0.032 0.000 1.090 15 H CA 1.557 57.595 56.048 -0.017 0.000 1.327 15 H CB 0.167 29.927 29.762 -0.004 0.000 1.383 15 H HN 0.131 nan 8.280 nan 0.000 0.508 16 N N 1.089 119.809 118.700 0.035 0.000 2.244 16 N HA -0.119 4.621 4.740 0.000 0.000 0.183 16 N C 2.332 177.762 175.510 -0.133 0.000 1.016 16 N CA 0.506 53.532 53.050 -0.041 0.000 0.866 16 N CB -0.422 38.046 38.487 -0.032 0.000 0.980 16 N HN 0.386 nan 8.380 nan 0.000 0.430 17 L N 0.659 121.804 121.223 -0.131 0.000 2.056 17 L HA -0.181 4.159 4.340 0.000 0.000 0.207 17 L C 2.324 179.106 176.870 -0.146 0.000 1.078 17 L CA 1.459 56.215 54.840 -0.139 0.000 0.749 17 L CB -0.119 41.873 42.059 -0.112 0.000 0.901 17 L HN 0.119 nan 8.230 nan 0.000 0.433 18 Q N 0.292 119.997 119.800 -0.159 0.000 2.079 18 Q HA -0.253 4.087 4.340 0.000 0.000 0.200 18 Q C 2.139 178.023 176.000 -0.194 0.000 0.974 18 Q CA 1.670 57.374 55.803 -0.165 0.000 0.840 18 Q CB -0.202 28.438 28.738 -0.165 0.000 0.898 18 Q HN 0.225 nan 8.270 nan 0.000 0.430 19 R N -0.122 120.213 120.500 -0.275 0.000 2.096 19 R HA -0.038 4.302 4.340 0.000 0.000 0.235 19 R C 1.974 178.197 176.300 -0.128 0.000 1.127 19 R CA 1.573 57.535 56.100 -0.230 0.000 0.968 19 R CB -0.720 29.418 30.300 -0.270 0.000 0.861 19 R HN 0.437 nan 8.270 nan 0.000 0.440 20 L N -0.159 120.986 121.223 -0.131 0.000 2.156 20 L HA -0.022 4.319 4.340 0.000 0.000 0.208 20 L C 2.495 179.287 176.870 -0.130 0.000 1.095 20 L CA 1.252 56.019 54.840 -0.121 0.000 0.770 20 L CB -0.324 41.651 42.059 -0.139 0.000 0.914 20 L HN 0.166 nan 8.230 nan 0.000 0.439 21 R N 0.105 120.527 120.500 -0.130 0.000 2.148 21 R HA -0.149 4.191 4.340 0.000 0.000 0.227 21 R C 2.015 178.259 176.300 -0.092 0.000 1.103 21 R CA 1.130 57.157 56.100 -0.121 0.000 0.983 21 R CB -0.190 30.040 30.300 -0.117 0.000 0.874 21 R HN 0.480 nan 8.270 nan 0.000 0.451 22 E N 0.523 120.674 120.200 -0.082 0.000 2.152 22 E HA -0.109 4.241 4.350 0.000 0.000 0.192 22 E C 1.881 178.466 176.600 -0.026 0.000 0.983 22 E CA 0.777 57.146 56.400 -0.051 0.000 0.818 22 E CB 0.075 29.744 29.700 -0.052 0.000 0.758 22 E HN 0.314 nan 8.360 nan 0.000 0.467 23 L N -0.160 121.043 121.223 -0.033 0.000 2.209 23 L HA 0.069 4.409 4.340 0.000 0.000 0.207 23 L C 1.237 178.118 176.870 0.018 0.000 1.094 23 L CA 0.336 55.181 54.840 0.009 0.000 0.790 23 L CB 0.140 42.200 42.059 0.003 0.000 0.932 23 L HN -0.028 nan 8.230 nan 0.000 0.447 24 A N 0.010 122.764 122.820 -0.111 0.000 3.204 24 A HA 0.374 4.695 4.320 0.000 0.000 0.327 24 A C -1.724 175.810 177.584 -0.083 0.000 0.998 24 A CA -0.929 50.998 52.037 -0.183 0.000 0.891 24 A CB -0.116 18.562 19.000 -0.537 0.000 1.061 24 A HN -0.041 nan 8.150 nan 0.000 0.478 25 P HA -0.090 nan 4.420 nan 0.000 0.228 25 P C 0.796 178.080 177.300 -0.027 0.000 1.151 25 P CA 1.595 64.678 63.100 -0.028 0.000 0.770 25 P CB 0.342 32.037 31.700 -0.008 0.000 0.786 26 A N -1.251 121.568 122.820 -0.002 0.000 2.564 26 A HA 0.415 4.735 4.320 0.000 0.000 0.279 26 A C 0.464 178.040 177.584 -0.013 0.000 1.232 26 A CA -0.072 51.965 52.037 0.001 0.000 0.950 26 A CB 0.163 19.187 19.000 0.040 0.000 1.138 26 A HN 0.049 nan 8.150 nan 0.000 0.526 27 S N 0.339 116.000 115.700 -0.064 0.000 2.526 27 S HA 0.450 4.920 4.470 0.000 0.000 0.293 27 S C -0.372 174.080 174.600 -0.248 0.000 1.092 27 S CA -0.723 57.416 58.200 -0.102 0.000 0.980 27 S CB 1.652 64.825 63.200 -0.046 0.000 1.048 27 S HN 0.442 nan 8.310 nan 0.000 0.483 28 K N 1.604 121.714 120.400 -0.483 0.000 2.126 28 K HA 0.422 4.742 4.320 0.000 0.000 0.257 28 K C -0.469 175.855 176.600 -0.459 0.000 1.007 28 K CA -0.426 55.420 56.287 -0.736 0.000 0.928 28 K CB 0.377 31.855 32.500 -1.704 0.000 1.013 28 K HN 0.389 nan 8.250 nan 0.000 0.473 29 M N 2.197 121.584 119.600 -0.356 0.000 2.205 29 M HA 0.234 4.714 4.480 0.000 0.000 0.344 29 M C -0.773 175.515 176.300 -0.021 0.000 1.085 29 M CA -0.764 54.446 55.300 -0.150 0.000 1.001 29 M CB 1.476 33.972 32.600 -0.174 0.000 1.626 29 M HN 0.211 nan 8.290 nan 0.000 0.442 30 V N 3.268 123.219 119.914 0.062 0.000 2.294 30 V HA 0.395 4.515 4.120 0.000 0.000 0.272 30 V C 0.459 176.530 176.094 -0.038 0.000 1.027 30 V CA -0.951 61.375 62.300 0.042 0.000 0.823 30 V CB 0.921 32.760 31.823 0.026 0.000 1.030 30 V HN 0.937 nan 8.190 nan 0.000 0.457 31 A N 5.414 128.186 122.820 -0.081 0.000 2.444 31 A HA 0.469 4.790 4.320 0.000 0.000 0.287 31 A C 0.094 177.740 177.584 0.102 0.000 1.195 31 A CA -0.147 51.884 52.037 -0.010 0.000 0.858 31 A CB 0.023 19.059 19.000 0.061 0.000 1.117 31 A HN 0.654 nan 8.150 nan 0.000 0.521 32 V N 4.763 124.694 119.914 0.029 0.000 2.397 32 V HA 0.126 4.246 4.120 0.000 0.000 0.262 32 V C 1.051 177.237 176.094 0.153 0.000 1.047 32 V CA 0.589 62.941 62.300 0.085 0.000 1.003 32 V CB 0.661 32.526 31.823 0.071 0.000 1.037 32 V HN 0.924 nan 8.190 nan 0.000 0.480 33 V N 2.470 122.510 119.914 0.209 0.000 3.085 33 V HA 0.287 4.407 4.120 0.000 0.000 0.345 33 V C 0.775 177.001 176.094 0.220 0.000 1.397 33 V CA -0.603 61.838 62.300 0.234 0.000 1.165 33 V CB -0.629 31.276 31.823 0.137 0.000 1.153 33 V HN 0.828 nan 8.190 nan 0.000 0.495 34 K N 0.989 121.539 120.400 0.251 0.000 2.230 34 K HA 0.625 4.945 4.320 0.000 0.000 0.253 34 K C 0.678 177.383 176.600 0.175 0.000 1.008 34 K CA 0.248 56.639 56.287 0.173 0.000 0.910 34 K CB 0.561 33.142 32.500 0.135 0.000 0.994 34 K HN 1.202 nan 8.250 nan 0.000 0.495 35 A N 1.520 124.385 122.820 0.075 0.000 2.667 35 A HA -0.226 4.094 4.320 0.000 0.000 0.298 35 A C 0.341 177.961 177.584 0.060 0.000 1.483 35 A CA 0.947 53.000 52.037 0.027 0.000 0.738 35 A CB -2.468 16.490 19.000 -0.069 0.000 1.067 35 A HN 1.065 nan 8.150 nan 0.000 0.451 36 N N -2.279 116.464 118.700 0.073 0.000 2.740 36 N HA 0.046 4.786 4.740 0.000 0.000 0.248 36 N C 0.496 176.081 175.510 0.125 0.000 1.062 36 N CA 2.416 55.514 53.050 0.080 0.000 0.704 36 N CB -1.589 36.933 38.487 0.058 0.000 0.968 36 N HN 2.406 nan 8.380 nan 0.000 0.547 37 A N -0.143 122.781 122.820 0.173 0.000 2.687 37 A HA -0.219 4.102 4.320 0.000 0.000 0.299 37 A C 0.682 178.335 177.584 0.113 0.000 1.497 37 A CA 1.332 53.497 52.037 0.214 0.000 0.751 37 A CB -2.374 16.759 19.000 0.223 0.000 1.048 37 A HN 1.306 nan 8.150 nan 0.000 0.464 38 Y N -3.111 117.121 120.300 -0.113 0.000 3.825 38 Y HA -0.137 4.413 4.550 0.000 0.000 0.221 38 Y C 2.009 177.878 175.900 -0.052 0.000 1.195 38 Y CA 2.012 60.029 58.100 -0.139 0.000 1.699 38 Y CB -1.720 36.492 38.460 -0.415 0.000 1.531 38 Y HN 2.406 nan 8.280 nan 0.000 0.640 39 G N -1.835 107.012 108.800 0.080 0.000 2.175 39 G HA2 -0.377 3.583 3.960 0.000 0.000 0.244 39 G HA3 -0.377 3.583 3.960 0.000 0.000 0.244 39 G C 0.495 175.321 174.900 -0.124 0.000 0.982 39 G CA 0.470 45.549 45.100 -0.035 0.000 0.641 39 G HN 0.619 nan 8.290 nan 0.000 0.527 40 H N 0.208 119.262 119.070 -0.028 0.000 2.575 40 H HA 0.478 5.034 4.556 0.000 0.000 0.267 40 H C 1.498 176.920 175.328 0.157 0.000 0.966 40 H CA 1.164 57.242 56.048 0.049 0.000 1.165 40 H CB 0.752 30.556 29.762 0.069 0.000 1.433 40 H HN 1.485 nan 8.280 nan 0.000 0.544 41 G N 0.686 109.620 108.800 0.224 0.000 3.373 41 G HA2 -0.172 3.788 3.960 0.000 0.000 0.685 41 G HA3 -0.172 3.788 3.960 0.000 0.000 0.685 41 G C 0.344 175.331 174.900 0.145 0.000 1.166 41 G CA -0.094 45.127 45.100 0.202 0.000 1.063 41 G HN 0.262 nan 8.290 nan 0.000 0.481 42 L N 3.073 124.347 121.223 0.084 0.000 1.971 42 L HA -0.017 4.323 4.340 0.000 0.000 0.215 42 L C 2.609 179.452 176.870 -0.045 0.000 1.072 42 L CA 3.215 58.073 54.840 0.030 0.000 0.758 42 L CB -0.577 41.490 42.059 0.013 0.000 0.889 42 L HN 0.900 nan 8.230 nan 0.000 0.433 43 L N -0.691 120.501 121.223 -0.053 0.000 2.072 43 L HA -0.094 4.247 4.340 0.000 0.000 0.205 43 L C 2.430 179.225 176.870 -0.126 0.000 1.079 43 L CA 1.562 56.339 54.840 -0.105 0.000 0.752 43 L CB -0.833 41.180 42.059 -0.076 0.000 0.906 43 L HN 0.325 nan 8.230 nan 0.000 0.436 44 E N -0.819 119.312 120.200 -0.115 0.000 2.106 44 E HA -0.138 4.212 4.350 0.000 0.000 0.192 44 E C 2.100 178.654 176.600 -0.076 0.000 0.984 44 E CA 1.559 57.836 56.400 -0.206 0.000 0.806 44 E CB -0.514 28.868 29.700 -0.530 0.000 0.750 44 E HN 0.485 nan 8.360 nan 0.000 0.458 45 T N 1.152 115.726 114.554 0.032 0.000 2.821 45 T HA -0.075 4.275 4.350 0.000 0.000 0.267 45 T C 1.900 176.594 174.700 -0.010 0.000 1.046 45 T CA 1.326 63.483 62.100 0.094 0.000 1.139 45 T CB -0.099 68.889 68.868 0.200 0.000 0.871 45 T HN 0.261 nan 8.240 nan 0.000 0.454 46 A N 1.726 124.430 122.820 -0.193 0.000 1.897 46 A HA -0.036 4.284 4.320 0.000 0.000 0.215 46 A C 2.352 179.839 177.584 -0.161 0.000 1.181 46 A CA 1.035 52.773 52.037 -0.498 0.000 0.620 46 A CB -0.389 18.056 19.000 -0.924 0.000 0.821 46 A HN 0.386 nan 8.150 nan 0.000 0.443 47 R N -0.581 119.850 120.500 -0.115 0.000 2.120 47 R HA -0.091 4.250 4.340 0.000 0.000 0.234 47 R C 2.236 178.541 176.300 0.007 0.000 1.123 47 R CA 1.688 57.761 56.100 -0.045 0.000 0.975 47 R CB -0.549 29.705 30.300 -0.077 0.000 0.866 47 R HN 0.687 nan 8.270 nan 0.000 0.446 48 T N -1.597 112.967 114.554 0.016 0.000 3.113 48 T HA 0.101 4.451 4.350 0.000 0.000 0.256 48 T C 0.936 175.680 174.700 0.074 0.000 1.131 48 T CA 0.355 62.482 62.100 0.045 0.000 1.074 48 T CB 0.160 69.064 68.868 0.060 0.000 0.944 48 T HN 0.055 nan 8.240 nan 0.000 0.516 49 L N 2.140 123.439 121.223 0.126 0.000 2.892 49 L HA 0.364 4.704 4.340 0.000 0.000 0.251 49 L C -1.676 175.322 176.870 0.212 0.000 1.339 49 L CA -1.673 53.262 54.840 0.158 0.000 0.900 49 L CB 1.227 43.404 42.059 0.197 0.000 1.246 49 L HN 0.043 nan 8.230 nan 0.000 0.524 50 P HA -0.145 nan 4.420 nan 0.000 0.234 50 P C 0.736 178.058 177.300 0.036 0.000 1.167 50 P CA 0.941 64.116 63.100 0.125 0.000 0.763 50 P CB 0.418 32.168 31.700 0.083 0.000 0.835 51 D N 0.100 120.501 120.400 0.002 0.000 2.347 51 D HA 0.079 4.719 4.640 0.000 0.000 0.213 51 D C 0.661 176.893 176.300 -0.113 0.000 0.985 51 D CA -0.039 53.931 54.000 -0.049 0.000 0.879 51 D CB -0.290 40.482 40.800 -0.047 0.000 0.919 51 D HN 0.013 nan 8.370 nan 0.000 0.526 52 A N 0.392 123.112 122.820 -0.167 0.000 2.498 52 A HA 0.025 4.345 4.320 0.000 0.000 0.239 52 A C 1.100 178.498 177.584 -0.309 0.000 1.068 52 A CA 0.083 51.937 52.037 -0.306 0.000 0.766 52 A CB 0.274 18.926 19.000 -0.579 0.000 1.003 52 A HN 0.218 nan 8.150 nan 0.000 0.497 53 D N 0.450 120.701 120.400 -0.248 0.000 2.234 53 D HA 0.262 4.902 4.640 0.000 0.000 0.205 53 D C 0.697 176.990 176.300 -0.012 0.000 0.962 53 D CA 1.810 55.722 54.000 -0.147 0.000 0.855 53 D CB 0.205 40.807 40.800 -0.330 0.000 0.951 53 D HN 0.762 nan 8.370 nan 0.000 0.500 54 A N -0.406 122.322 122.820 -0.155 0.000 2.566 54 A HA 0.567 4.887 4.320 0.000 0.000 0.290 54 A C -1.871 175.437 177.584 -0.460 0.000 1.071 54 A CA -0.727 51.190 52.037 -0.200 0.000 0.658 54 A CB 0.629 19.654 19.000 0.041 0.000 1.285 54 A HN -0.018 nan 8.150 nan 0.000 0.427 55 F N 0.165 120.112 119.950 -0.006 0.000 2.520 55 F HA 0.621 5.148 4.527 0.000 0.000 0.322 55 F C 0.925 176.686 175.800 -0.065 0.000 1.103 55 F CA -0.256 57.730 58.000 -0.025 0.000 0.926 55 F CB 2.727 41.717 39.000 -0.017 0.000 1.154 55 F HN 0.799 nan 8.300 nan 0.000 0.453 56 G N 1.796 110.672 108.800 0.128 0.000 2.372 56 G HA2 0.616 4.576 3.960 0.000 0.000 0.323 56 G HA3 0.616 4.576 3.960 0.000 0.000 0.323 56 G C -1.195 173.729 174.900 0.040 0.000 1.152 56 G CA -0.711 44.402 45.100 0.021 0.000 0.906 56 G HN 0.679 nan 8.290 nan 0.000 0.460 57 V N -0.517 119.387 119.914 -0.017 0.000 3.102 57 V HA 0.867 4.987 4.120 0.000 0.000 0.312 57 V C 0.825 176.906 176.094 -0.022 0.000 1.135 57 V CA -0.240 62.052 62.300 -0.014 0.000 1.022 57 V CB 1.450 33.231 31.823 -0.070 0.000 1.056 57 V HN 0.970 nan 8.190 nan 0.000 0.436 58 A N 1.191 124.014 122.820 0.005 0.000 1.984 58 A HA 0.453 4.773 4.320 0.000 0.000 0.214 58 A C 1.257 178.860 177.584 0.032 0.000 1.173 58 A CA 0.654 52.709 52.037 0.030 0.000 0.673 58 A CB -0.108 18.922 19.000 0.052 0.000 0.830 58 A HN 0.845 nan 8.150 nan 0.000 0.453 59 R N -2.148 118.343 120.500 -0.015 0.000 2.837 59 R HA 0.511 4.851 4.340 0.000 0.000 0.271 59 R C 0.524 176.734 176.300 -0.150 0.000 0.993 59 R CA -0.657 55.410 56.100 -0.055 0.000 0.931 59 R CB 1.288 31.636 30.300 0.080 0.000 1.206 59 R HN 0.145 nan 8.270 nan 0.000 0.474 60 L N 1.803 122.895 121.223 -0.217 0.000 2.083 60 L HA -0.076 4.264 4.340 0.000 0.000 0.209 60 L C 1.065 177.878 176.870 -0.096 0.000 1.083 60 L CA 1.970 56.706 54.840 -0.174 0.000 0.752 60 L CB -0.217 41.763 42.059 -0.131 0.000 0.899 60 L HN 0.729 nan 8.230 nan 0.000 0.433 61 E N 0.107 120.285 120.200 -0.037 0.000 2.114 61 E HA -0.266 4.084 4.350 0.000 0.000 0.199 61 E C 2.027 178.614 176.600 -0.021 0.000 1.008 61 E CA 1.992 58.392 56.400 -0.002 0.000 0.810 61 E CB -0.359 29.358 29.700 0.028 0.000 0.739 61 E HN 0.646 nan 8.360 nan 0.000 0.456 62 E N 0.338 120.509 120.200 -0.049 0.000 2.072 62 E HA -0.109 4.241 4.350 0.000 0.000 0.191 62 E C 2.139 178.674 176.600 -0.107 0.000 0.985 62 E CA 0.877 57.244 56.400 -0.055 0.000 0.801 62 E CB -0.180 29.493 29.700 -0.044 0.000 0.750 62 E HN 0.316 nan 8.360 nan 0.000 0.452 63 A N 1.300 123.986 122.820 -0.223 0.000 1.930 63 A HA -0.128 4.192 4.320 0.000 0.000 0.217 63 A C 2.187 179.672 177.584 -0.164 0.000 1.175 63 A CA 0.970 52.746 52.037 -0.435 0.000 0.627 63 A CB -0.539 17.811 19.000 -1.084 0.000 0.815 63 A HN 0.119 nan 8.150 nan 0.000 0.443 64 L N -1.102 120.122 121.223 0.003 0.000 2.156 64 L HA -0.119 4.221 4.340 0.000 0.000 0.208 64 L C 2.779 179.707 176.870 0.098 0.000 1.095 64 L CA 0.927 55.874 54.840 0.180 0.000 0.770 64 L CB -0.381 41.767 42.059 0.148 0.000 0.914 64 L HN 0.341 nan 8.230 nan 0.000 0.439 65 R N -0.112 120.408 120.500 0.035 0.000 2.115 65 R HA -0.086 4.254 4.340 0.000 0.000 0.230 65 R C 2.255 178.561 176.300 0.010 0.000 1.111 65 R CA 0.989 57.100 56.100 0.019 0.000 0.976 65 R CB -0.308 29.993 30.300 0.001 0.000 0.870 65 R HN 0.346 nan 8.270 nan 0.000 0.445 66 L N 0.332 121.553 121.223 -0.002 0.000 2.017 66 L HA -0.170 4.171 4.340 0.000 0.000 0.208 66 L C 2.654 179.552 176.870 0.045 0.000 1.073 66 L CA 1.225 56.052 54.840 -0.021 0.000 0.745 66 L CB -0.384 41.644 42.059 -0.052 0.000 0.894 66 L HN 0.104 nan 8.230 nan 0.000 0.432 67 R N 0.143 120.720 120.500 0.128 0.000 2.081 67 R HA -0.106 4.234 4.340 0.000 0.000 0.235 67 R C 2.265 178.613 176.300 0.080 0.000 1.131 67 R CA 1.476 57.662 56.100 0.144 0.000 0.960 67 R CB -0.891 29.537 30.300 0.213 0.000 0.856 67 R HN 0.361 nan 8.270 nan 0.000 0.436 68 A N 0.331 123.191 122.820 0.067 0.000 1.972 68 A HA -0.055 4.265 4.320 0.000 0.000 0.219 68 A C 2.186 179.784 177.584 0.024 0.000 1.169 68 A CA 1.726 53.787 52.037 0.041 0.000 0.635 68 A CB -0.684 18.338 19.000 0.037 0.000 0.810 68 A HN 0.425 nan 8.150 nan 0.000 0.446 69 G N -2.387 106.421 108.800 0.014 0.000 2.985 69 G HA2 0.369 4.329 3.960 0.000 0.000 0.209 69 G HA3 0.369 4.329 3.960 0.000 0.000 0.209 69 G C 1.077 175.976 174.900 -0.001 0.000 1.165 69 G CA 0.579 45.677 45.100 -0.004 0.000 0.776 69 G HN 1.628 nan 8.290 nan 0.000 0.541 70 G N -0.188 108.623 108.800 0.018 0.000 2.179 70 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 70 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 70 G C 0.343 175.267 174.900 0.039 0.000 0.990 70 G CA -0.145 44.971 45.100 0.026 0.000 0.646 70 G HN 0.272 nan 8.290 nan 0.000 0.517 71 I N 2.810 123.403 120.570 0.037 0.000 2.598 71 I HA 0.192 4.362 4.170 0.000 0.000 0.284 71 I C 1.824 178.019 176.117 0.130 0.000 1.140 71 I CA 1.567 62.909 61.300 0.070 0.000 1.420 71 I CB 0.695 38.693 38.000 -0.003 0.000 1.387 71 I HN 0.343 nan 8.210 nan 0.000 0.553 72 T N 2.220 116.862 114.554 0.148 0.000 2.985 72 T HA 0.090 4.440 4.350 0.000 0.000 0.254 72 T C 0.828 175.628 174.700 0.167 0.000 1.021 72 T CA -0.316 61.870 62.100 0.143 0.000 0.957 72 T CB 0.393 69.319 68.868 0.096 0.000 1.047 72 T HN 0.450 nan 8.240 nan 0.000 0.511 73 K N 2.546 123.070 120.400 0.207 0.000 2.440 73 K HA 0.226 4.546 4.320 0.000 0.000 0.270 73 K C -2.589 174.120 176.600 0.182 0.000 0.980 73 K CA -1.619 54.774 56.287 0.178 0.000 0.953 73 K CB 0.078 32.703 32.500 0.208 0.000 0.925 73 K HN 0.048 nan 8.250 nan 0.000 0.497 74 P HA -0.049 nan 4.420 nan 0.000 0.265 74 P C -1.322 175.980 177.300 0.003 0.000 1.193 74 P CA -0.096 62.994 63.100 -0.016 0.000 0.765 74 P CB 0.647 32.199 31.700 -0.246 0.000 0.823 75 V N 4.676 124.629 119.914 0.064 0.000 2.448 75 V HA 0.290 4.410 4.120 0.000 0.000 0.295 75 V C -0.109 175.949 176.094 -0.061 0.000 1.025 75 V CA -0.711 61.603 62.300 0.023 0.000 0.859 75 V CB 1.594 33.379 31.823 -0.065 0.000 0.988 75 V HN 0.338 nan 8.190 nan 0.000 0.431 76 L N 6.559 127.722 121.223 -0.099 0.000 2.264 76 L HA 0.525 4.866 4.340 0.000 0.000 0.289 76 L C -0.334 176.479 176.870 -0.095 0.000 1.044 76 L CA 0.084 54.866 54.840 -0.097 0.000 0.807 76 L CB 0.980 42.895 42.059 -0.241 0.000 1.192 76 L HN 0.564 nan 8.230 nan 0.000 0.425 77 L N 7.130 128.329 121.223 -0.040 0.000 2.356 77 L HA 0.155 4.495 4.340 0.000 0.000 0.282 77 L C 1.249 178.108 176.870 -0.018 0.000 1.132 77 L CA -0.217 54.592 54.840 -0.052 0.000 0.923 77 L CB 0.251 42.302 42.059 -0.014 0.000 1.278 77 L HN 0.787 nan 8.230 nan 0.000 0.436 78 L N 1.560 122.752 121.223 -0.052 0.000 2.189 78 L HA -0.188 4.152 4.340 0.000 0.000 0.214 78 L C 1.646 178.525 176.870 0.014 0.000 1.097 78 L CA 1.499 56.306 54.840 -0.054 0.000 0.764 78 L CB -0.201 41.806 42.059 -0.087 0.000 0.900 78 L HN 0.669 nan 8.230 nan 0.000 0.436 79 E N -0.809 119.431 120.200 0.065 0.000 2.498 79 E HA 0.241 4.591 4.350 0.000 0.000 0.203 79 E C 1.009 177.776 176.600 0.278 0.000 1.013 79 E CA 0.305 56.818 56.400 0.188 0.000 0.927 79 E CB 0.651 30.528 29.700 0.294 0.000 1.012 79 E HN 0.430 nan 8.360 nan 0.000 0.482 80 G N 1.963 110.838 108.800 0.124 0.000 2.642 80 G HA2 -0.287 3.673 3.960 0.000 0.000 0.231 80 G HA3 -0.287 3.673 3.960 0.000 0.000 0.231 80 G C -0.327 174.540 174.900 -0.055 0.000 1.338 80 G CA -0.207 44.939 45.100 0.077 0.000 0.883 80 G HN 0.263 nan 8.290 nan 0.000 0.570 81 F N -1.882 118.010 119.950 -0.097 0.000 2.458 81 F HA 0.809 5.336 4.527 0.000 0.000 0.330 81 F C 0.668 176.478 175.800 0.016 0.000 1.082 81 F CA -1.444 56.432 58.000 -0.206 0.000 0.995 81 F CB 0.980 39.934 39.000 -0.077 0.000 1.170 81 F HN 0.198 nan 8.300 nan 0.000 0.478 82 F N -0.491 119.551 119.950 0.153 0.000 2.746 82 F HA 0.233 4.760 4.527 0.000 0.000 0.297 82 F C 0.340 176.208 175.800 0.114 0.000 1.113 82 F CA -0.283 57.757 58.000 0.067 0.000 1.367 82 F CB -0.176 38.865 39.000 0.069 0.000 1.111 82 F HN 0.478 nan 8.300 nan 0.000 0.590 83 D N -0.443 120.181 120.400 0.372 0.000 2.863 83 D HA 0.442 5.082 4.640 0.000 0.000 0.245 83 D C 0.856 177.356 176.300 0.335 0.000 1.211 83 D CA -0.078 54.092 54.000 0.283 0.000 0.888 83 D CB 2.308 43.224 40.800 0.194 0.000 1.483 83 D HN 0.001 nan 8.370 nan 0.000 0.533 84 A N 3.928 126.916 122.820 0.279 0.000 2.024 84 A HA -0.172 4.148 4.320 0.000 0.000 0.220 84 A C 1.781 179.400 177.584 0.057 0.000 1.164 84 A CA 1.210 53.380 52.037 0.221 0.000 0.643 84 A CB -0.152 18.946 19.000 0.164 0.000 0.806 84 A HN 0.609 nan 8.150 nan 0.000 0.451 85 R N -0.134 120.402 120.500 0.060 0.000 2.316 85 R HA -0.002 4.338 4.340 0.000 0.000 0.202 85 R C 0.432 176.722 176.300 -0.017 0.000 1.029 85 R CA 0.911 57.019 56.100 0.014 0.000 1.018 85 R CB -0.005 30.313 30.300 0.030 0.000 0.888 85 R HN 0.428 nan 8.270 nan 0.000 0.471 86 D N 0.012 120.399 120.400 -0.023 0.000 2.350 86 D HA 0.017 4.657 4.640 0.000 0.000 0.213 86 D C 1.553 177.749 176.300 -0.174 0.000 1.031 86 D CA 0.327 54.294 54.000 -0.055 0.000 0.861 86 D CB 0.300 41.108 40.800 0.014 0.000 0.926 86 D HN 0.207 nan 8.370 nan 0.000 0.520 87 L N 0.940 121.990 121.223 -0.289 0.000 2.083 87 L HA -0.119 4.221 4.340 0.000 0.000 0.209 87 L C -0.472 176.261 176.870 -0.227 0.000 1.083 87 L CA 1.379 55.995 54.840 -0.374 0.000 0.752 87 L CB -1.328 40.494 42.059 -0.394 0.000 0.899 87 L HN 0.013 nan 8.230 nan 0.000 0.433 88 P HA -0.110 nan 4.420 nan 0.000 0.217 88 P C 1.598 178.804 177.300 -0.156 0.000 1.150 88 P CA 1.313 64.331 63.100 -0.138 0.000 0.832 88 P CB 0.008 31.648 31.700 -0.099 0.000 0.787 89 T N -0.464 114.006 114.554 -0.140 0.000 2.737 89 T HA -0.080 4.270 4.350 0.000 0.000 0.265 89 T C 1.755 176.309 174.700 -0.243 0.000 1.038 89 T CA 1.054 63.060 62.100 -0.157 0.000 1.144 89 T CB -0.882 67.942 68.868 -0.074 0.000 0.866 89 T HN 0.061 nan 8.240 nan 0.000 0.434 90 I N 1.074 121.542 120.570 -0.170 0.000 2.286 90 I HA -0.175 3.995 4.170 0.000 0.000 0.248 90 I C 2.762 178.736 176.117 -0.239 0.000 1.115 90 I CA 0.964 62.185 61.300 -0.131 0.000 1.392 90 I CB -0.362 37.617 38.000 -0.035 0.000 1.065 90 I HN 0.256 nan 8.210 nan 0.000 0.418 91 S N 0.707 116.267 115.700 -0.234 0.000 2.355 91 S HA -0.122 4.348 4.470 0.000 0.000 0.222 91 S C 2.195 176.556 174.600 -0.398 0.000 1.031 91 S CA 1.335 59.395 58.200 -0.233 0.000 0.993 91 S CB -0.149 62.944 63.200 -0.179 0.000 0.859 91 S HN 0.450 nan 8.310 nan 0.000 0.453 92 A N 0.648 123.226 122.820 -0.403 0.000 2.014 92 A HA 0.049 4.370 4.320 0.000 0.000 0.218 92 A C 2.122 179.295 177.584 -0.684 0.000 1.163 92 A CA 0.978 52.728 52.037 -0.478 0.000 0.652 92 A CB -0.391 18.441 19.000 -0.281 0.000 0.808 92 A HN 0.574 nan 8.150 nan 0.000 0.449 93 Q N -0.952 118.423 119.800 -0.708 0.000 2.425 93 Q HA 0.014 4.354 4.340 0.000 0.000 0.204 93 Q C -0.650 174.960 176.000 -0.650 0.000 0.933 93 Q CA 0.480 55.783 55.803 -0.833 0.000 0.939 93 Q CB -0.201 27.571 28.738 -1.610 0.000 1.044 93 Q HN 0.892 nan 8.270 nan 0.000 0.513 94 H N -1.236 117.654 119.070 -0.300 0.000 2.756 94 H HA -0.160 4.396 4.556 0.000 0.000 0.315 94 H C -0.885 174.553 175.328 0.182 0.000 1.210 94 H CA 0.198 56.228 56.048 -0.029 0.000 1.150 94 H CB -2.453 27.328 29.762 0.031 0.000 1.463 94 H HN 0.199 nan 8.280 nan 0.000 0.427 95 F N 0.438 120.489 119.950 0.170 0.000 2.394 95 F HA 0.279 4.807 4.527 0.000 0.000 0.340 95 F C 1.429 177.410 175.800 0.301 0.000 1.105 95 F CA -0.819 57.285 58.000 0.174 0.000 1.124 95 F CB 0.832 39.878 39.000 0.077 0.000 1.145 95 F HN 0.267 nan 8.300 nan 0.000 0.505 96 H N 0.830 120.075 119.070 0.293 0.000 2.487 96 H HA 0.271 4.828 4.556 0.000 0.000 0.333 96 H C -0.243 175.219 175.328 0.223 0.000 1.114 96 H CA -0.607 55.590 56.048 0.247 0.000 1.310 96 H CB 2.089 32.012 29.762 0.267 0.000 1.462 96 H HN 0.442 nan 8.280 nan 0.000 0.516 97 T N 1.120 115.892 114.554 0.363 0.000 2.900 97 T HA 0.552 4.902 4.350 0.000 0.000 0.295 97 T C -0.626 174.263 174.700 0.314 0.000 1.044 97 T CA -0.612 61.670 62.100 0.302 0.000 0.995 97 T CB 1.069 70.142 68.868 0.341 0.000 1.072 97 T HN 0.723 nan 8.240 nan 0.000 0.473 98 A N 2.467 125.434 122.820 0.246 0.000 2.304 98 A HA 0.734 5.055 4.320 0.000 0.000 0.271 98 A C -0.668 177.041 177.584 0.209 0.000 1.091 98 A CA -0.434 51.750 52.037 0.244 0.000 0.812 98 A CB 0.589 19.700 19.000 0.186 0.000 1.056 98 A HN 0.768 nan 8.150 nan 0.000 0.489 99 V N 3.089 123.124 119.914 0.201 0.000 2.488 99 V HA 0.330 4.450 4.120 0.000 0.000 0.293 99 V C 0.324 176.496 176.094 0.129 0.000 1.027 99 V CA -0.316 62.065 62.300 0.135 0.000 0.862 99 V CB 1.101 33.081 31.823 0.261 0.000 1.008 99 V HN 1.117 nan 8.190 nan 0.000 0.428 100 H N 2.367 121.463 119.070 0.044 0.000 3.241 100 H HA 0.303 4.859 4.556 0.000 0.000 0.260 100 H C 0.076 175.346 175.328 -0.097 0.000 1.084 100 H CA -0.041 55.953 56.048 -0.091 0.000 1.203 100 H CB 1.041 30.764 29.762 -0.065 0.000 1.524 100 H HN 0.642 nan 8.280 nan 0.000 0.521 101 N N 0.495 119.138 118.700 -0.095 0.000 2.571 101 N HA 0.017 4.757 4.740 0.000 0.000 0.273 101 N C 0.622 176.285 175.510 0.255 0.000 1.340 101 N CA -0.586 52.522 53.050 0.097 0.000 0.789 101 N CB 1.878 40.385 38.487 0.032 0.000 1.514 101 N HN -0.064 nan 8.380 nan 0.000 0.499 102 E N 0.219 120.559 120.200 0.234 0.000 2.118 102 E HA -0.208 4.142 4.350 0.000 0.000 0.195 102 E C 0.807 177.428 176.600 0.035 0.000 0.992 102 E CA 1.752 58.238 56.400 0.142 0.000 0.804 102 E CB -0.099 29.664 29.700 0.105 0.000 0.741 102 E HN 0.678 nan 8.360 nan 0.000 0.458 103 E N 0.329 120.537 120.200 0.013 0.000 2.058 103 E HA -0.228 4.122 4.350 0.000 0.000 0.194 103 E C 2.225 178.813 176.600 -0.021 0.000 0.997 103 E CA 1.850 58.246 56.400 -0.007 0.000 0.801 103 E CB -0.204 29.485 29.700 -0.019 0.000 0.746 103 E HN 0.427 nan 8.360 nan 0.000 0.450 104 Q N -0.265 119.452 119.800 -0.138 0.000 2.079 104 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 104 Q C 2.230 178.277 176.000 0.078 0.000 0.974 104 Q CA 1.024 56.709 55.803 -0.197 0.000 0.840 104 Q CB -0.199 28.190 28.738 -0.583 0.000 0.898 104 Q HN 0.197 nan 8.270 nan 0.000 0.430 105 L N 0.849 122.060 121.223 -0.021 0.000 2.017 105 L HA -0.107 4.233 4.340 0.000 0.000 0.208 105 L C 2.164 178.984 176.870 -0.084 0.000 1.073 105 L CA 2.203 56.960 54.840 -0.139 0.000 0.745 105 L CB -0.935 40.813 42.059 -0.519 0.000 0.894 105 L HN 0.132 nan 8.230 nan 0.000 0.432 106 A N -0.508 122.279 122.820 -0.055 0.000 1.933 106 A HA -0.060 4.260 4.320 0.000 0.000 0.218 106 A C 2.453 180.048 177.584 0.018 0.000 1.175 106 A CA 1.739 53.761 52.037 -0.026 0.000 0.628 106 A CB -1.143 17.851 19.000 -0.011 0.000 0.814 106 A HN 0.600 nan 8.150 nan 0.000 0.444 107 A N -0.173 122.694 122.820 0.077 0.000 1.908 107 A HA -0.078 4.242 4.320 0.000 0.000 0.218 107 A C 2.139 179.765 177.584 0.071 0.000 1.181 107 A CA 1.561 53.669 52.037 0.119 0.000 0.627 107 A CB -0.629 18.531 19.000 0.267 0.000 0.818 107 A HN 0.471 nan 8.150 nan 0.000 0.445 108 L N -0.749 120.527 121.223 0.089 0.000 2.131 108 L HA -0.196 4.144 4.340 0.000 0.000 0.210 108 L C 2.534 179.390 176.870 -0.025 0.000 1.092 108 L CA 1.516 56.367 54.840 0.019 0.000 0.759 108 L CB -0.439 41.645 42.059 0.042 0.000 0.903 108 L HN 0.476 nan 8.230 nan 0.000 0.435 109 E N -0.132 120.050 120.200 -0.031 0.000 2.107 109 E HA -0.190 4.160 4.350 0.000 0.000 0.191 109 E C 1.600 178.180 176.600 -0.034 0.000 0.982 109 E CA 1.255 57.627 56.400 -0.046 0.000 0.809 109 E CB 0.128 29.793 29.700 -0.058 0.000 0.756 109 E HN 0.612 nan 8.360 nan 0.000 0.459 110 E N 0.337 120.524 120.200 -0.022 0.000 2.498 110 E HA 0.273 4.623 4.350 0.000 0.000 0.203 110 E C 0.409 176.997 176.600 -0.021 0.000 1.013 110 E CA -0.183 56.205 56.400 -0.019 0.000 0.927 110 E CB 0.560 30.253 29.700 -0.011 0.000 1.012 110 E HN 0.002 nan 8.360 nan 0.000 0.482 111 A N 1.910 124.714 122.820 -0.027 0.000 2.327 111 A HA 0.382 4.702 4.320 0.000 0.000 0.255 111 A C 0.305 177.863 177.584 -0.043 0.000 1.099 111 A CA -0.058 51.956 52.037 -0.038 0.000 0.801 111 A CB 0.511 19.475 19.000 -0.060 0.000 1.062 111 A HN 0.274 nan 8.150 nan 0.000 0.496 112 S N 0.378 116.050 115.700 -0.046 0.000 2.733 112 S HA 0.648 5.118 4.470 0.000 0.000 0.307 112 S C -0.788 173.779 174.600 -0.054 0.000 1.127 112 S CA -0.558 57.615 58.200 -0.045 0.000 1.097 112 S CB 0.107 63.286 63.200 -0.036 0.000 1.003 112 S HN 0.546 nan 8.310 nan 0.000 0.477 113 L N 2.229 123.416 121.223 -0.060 0.000 2.334 113 L HA 0.551 4.891 4.340 0.000 0.000 0.273 113 L C 0.293 177.128 176.870 -0.059 0.000 1.013 113 L CA -0.999 53.799 54.840 -0.070 0.000 0.816 113 L CB 1.363 43.370 42.059 -0.086 0.000 1.278 113 L HN 0.497 nan 8.230 nan 0.000 0.431 114 D N 0.822 121.186 120.400 -0.061 0.000 2.312 114 D HA -0.043 4.598 4.640 0.000 0.000 0.211 114 D C 0.262 176.537 176.300 -0.041 0.000 0.964 114 D CA 0.854 54.826 54.000 -0.047 0.000 0.877 114 D CB 0.436 41.207 40.800 -0.048 0.000 0.924 114 D HN 0.674 nan 8.370 nan 0.000 0.515 115 E N -0.199 119.971 120.200 -0.051 0.000 2.392 115 E HA 0.373 4.723 4.350 0.000 0.000 0.279 115 E C -3.125 173.448 176.600 -0.045 0.000 0.964 115 E CA -1.763 54.616 56.400 -0.034 0.000 0.777 115 E CB 2.441 32.139 29.700 -0.002 0.000 1.249 115 E HN -0.249 nan 8.360 nan 0.000 0.449 116 P HA 0.165 nan 4.420 nan 0.000 0.274 116 P C -0.491 176.784 177.300 -0.043 0.000 1.246 116 P CA -0.506 62.564 63.100 -0.049 0.000 0.795 116 P CB 1.063 32.733 31.700 -0.050 0.000 1.006 117 V N 0.675 120.556 119.914 -0.054 0.000 2.555 117 V HA 0.288 4.408 4.120 0.000 0.000 0.302 117 V C 0.743 176.794 176.094 -0.072 0.000 1.038 117 V CA -0.501 61.773 62.300 -0.043 0.000 0.887 117 V CB 1.616 33.412 31.823 -0.045 0.000 0.991 117 V HN 0.734 nan 8.190 nan 0.000 0.434 118 T N 4.523 119.001 114.554 -0.126 0.000 2.832 118 T HA 0.551 4.901 4.350 0.000 0.000 0.296 118 T C -0.574 174.047 174.700 -0.132 0.000 0.968 118 T CA -0.155 61.798 62.100 -0.245 0.000 1.107 118 T CB 0.826 69.368 68.868 -0.544 0.000 0.916 118 T HN 0.382 nan 8.240 nan 0.000 0.517 119 V N 5.030 124.866 119.914 -0.129 0.000 2.715 119 V HA 0.590 4.710 4.120 0.000 0.000 0.310 119 V C -1.042 175.008 176.094 -0.074 0.000 1.054 119 V CA -1.021 61.286 62.300 0.012 0.000 0.928 119 V CB 2.040 33.883 31.823 0.034 0.000 1.007 119 V HN 1.000 nan 8.190 nan 0.000 0.437 120 W N 4.184 125.509 121.300 0.042 0.000 2.391 120 W HA 0.611 5.271 4.660 0.000 0.000 0.312 120 W C 0.277 176.855 176.519 0.097 0.000 1.003 120 W CA -0.354 57.020 57.345 0.049 0.000 1.375 120 W CB 1.544 31.013 29.460 0.016 0.000 1.253 120 W HN 0.482 nan 8.180 nan 0.000 0.416 124 D N 2.229 122.562 120.400 -0.112 0.000 2.365 124 D HA 0.363 5.003 4.640 0.000 0.000 0.237 124 D C 0.776 177.035 176.300 -0.068 0.000 1.190 124 D CA 0.604 54.561 54.000 -0.072 0.000 0.867 124 D CB 1.105 41.892 40.800 -0.021 0.000 1.050 124 D HN 0.651 nan 8.370 nan 0.000 0.491 125 T N 0.487 115.001 114.554 -0.068 0.000 3.145 125 T HA 0.446 4.797 4.350 0.000 0.000 0.255 125 T C 1.211 175.845 174.700 -0.110 0.000 1.039 125 T CA 0.089 62.169 62.100 -0.035 0.000 0.928 125 T CB 0.436 69.338 68.868 0.057 0.000 1.029 125 T HN 0.459 nan 8.240 nan 0.000 0.554 126 G N 1.096 109.714 108.800 -0.302 0.000 2.977 126 G HA2 -0.157 3.803 3.960 0.000 0.000 0.211 126 G HA3 -0.157 3.803 3.960 0.000 0.000 0.211 126 G C 0.635 175.160 174.900 -0.625 0.000 0.994 126 G CA 0.185 44.994 45.100 -0.485 0.000 0.795 126 G HN 0.379 nan 8.290 nan 0.000 0.518 127 M N 0.657 120.014 119.600 -0.404 0.000 2.349 127 M HA 0.212 4.693 4.480 0.000 0.000 0.266 127 M C 1.042 177.227 176.300 -0.193 0.000 1.076 127 M CA 1.284 56.441 55.300 -0.239 0.000 1.126 127 M CB -0.232 32.302 32.600 -0.110 0.000 1.392 127 M HN 0.325 nan 8.290 nan 0.000 0.440 128 H N 0.106 119.157 119.070 -0.032 0.000 2.692 128 H HA -0.199 4.357 4.556 0.000 0.000 0.316 128 H C 0.789 176.086 175.328 -0.051 0.000 1.176 128 H CA 1.214 57.237 56.048 -0.042 0.000 1.142 128 H CB -1.610 28.130 29.762 -0.036 0.000 1.475 128 H HN 0.573 nan 8.280 nan 0.000 0.423 129 R N -0.248 120.258 120.500 0.011 0.000 2.006 129 R HA 0.351 4.691 4.340 0.000 0.000 0.181 129 R C 0.333 176.583 176.300 -0.083 0.000 1.617 129 R CA 0.112 56.193 56.100 -0.032 0.000 1.276 129 R CB 0.777 31.051 30.300 -0.043 0.000 1.107 129 R HN 0.155 nan 8.270 nan 0.000 0.474 130 L N -0.059 121.088 121.223 -0.127 0.000 2.303 130 L HA 0.605 4.945 4.340 0.000 0.000 0.266 130 L C -0.385 176.401 176.870 -0.141 0.000 1.011 130 L CA -0.439 54.261 54.840 -0.234 0.000 0.818 130 L CB 2.186 43.996 42.059 -0.414 0.000 1.326 130 L HN 0.740 nan 8.230 nan 0.000 0.435 131 G N 0.324 109.057 108.800 -0.112 0.000 2.484 131 G HA2 0.020 3.980 3.960 0.000 0.000 0.685 131 G HA3 0.020 3.980 3.960 0.000 0.000 0.685 131 G C -1.393 173.431 174.900 -0.126 0.000 1.294 131 G CA -1.075 43.978 45.100 -0.078 0.000 0.879 131 G HN 0.367 nan 8.290 nan 0.000 0.646 132 V N 1.926 121.688 119.914 -0.252 0.000 2.530 132 V HA 0.400 4.521 4.120 0.000 0.000 0.282 132 V C 1.343 177.312 176.094 -0.208 0.000 1.048 132 V CA -0.235 61.869 62.300 -0.326 0.000 0.997 132 V CB 1.093 32.540 31.823 -0.627 0.000 0.987 132 V HN 0.761 nan 8.190 nan 0.000 0.477 133 R N 4.721 125.148 120.500 -0.121 0.000 2.641 133 R HA 0.187 4.527 4.340 0.000 0.000 0.269 133 R C -1.565 174.686 176.300 -0.081 0.000 1.074 133 R CA -1.334 54.729 56.100 -0.062 0.000 1.133 133 R CB 0.132 30.422 30.300 -0.016 0.000 1.029 133 R HN 0.437 nan 8.270 nan 0.000 0.488 134 P HA -0.253 nan 4.420 nan 0.000 0.217 134 P C 0.299 177.605 177.300 0.009 0.000 1.158 134 P CA 1.555 64.632 63.100 -0.038 0.000 0.887 134 P CB 0.171 31.874 31.700 0.006 0.000 0.792 135 E N -1.248 118.963 120.200 0.019 0.000 2.338 135 E HA -0.184 4.166 4.350 0.000 0.000 0.197 135 E C 1.607 178.239 176.600 0.053 0.000 1.007 135 E CA 0.835 57.257 56.400 0.038 0.000 0.849 135 E CB -0.212 29.505 29.700 0.029 0.000 0.774 135 E HN 0.351 nan 8.360 nan 0.000 0.506 136 Q N -0.837 118.988 119.800 0.042 0.000 2.317 136 Q HA 0.212 4.552 4.340 0.000 0.000 0.220 136 Q C 1.651 177.724 176.000 0.121 0.000 0.873 136 Q CA 0.502 56.354 55.803 0.081 0.000 0.936 136 Q CB 0.503 29.279 28.738 0.063 0.000 1.105 136 Q HN 0.199 nan 8.270 nan 0.000 0.520 137 A N 0.683 123.532 122.820 0.049 0.000 1.933 137 A HA -0.240 4.080 4.320 0.000 0.000 0.218 137 A C 1.987 179.809 177.584 0.396 0.000 1.175 137 A CA 1.826 53.889 52.037 0.044 0.000 0.628 137 A CB -0.267 18.533 19.000 -0.333 0.000 0.814 137 A HN 0.268 nan 8.150 nan 0.000 0.444 138 E N -0.005 120.428 120.200 0.387 0.000 2.047 138 E HA -0.013 4.338 4.350 0.000 0.000 0.191 138 E C 2.110 178.936 176.600 0.376 0.000 0.987 138 E CA 1.481 58.118 56.400 0.397 0.000 0.799 138 E CB -0.442 29.393 29.700 0.226 0.000 0.752 138 E HN 0.473 nan 8.360 nan 0.000 0.449 139 A N -0.261 122.730 122.820 0.285 0.000 1.898 139 A HA -0.125 4.195 4.320 0.000 0.000 0.216 139 A C 2.185 179.946 177.584 0.296 0.000 1.181 139 A CA 1.303 53.483 52.037 0.239 0.000 0.620 139 A CB -0.917 18.180 19.000 0.161 0.000 0.819 139 A HN 0.415 nan 8.150 nan 0.000 0.442 140 F N -0.859 119.195 119.950 0.173 0.000 2.102 140 F HA -0.197 4.330 4.527 0.000 0.000 0.298 140 F C 2.170 178.074 175.800 0.173 0.000 1.105 140 F CA 1.952 60.036 58.000 0.142 0.000 1.239 140 F CB -0.583 38.486 39.000 0.114 0.000 0.991 140 F HN 0.406 nan 8.300 nan 0.000 0.474 141 Y N -0.228 120.357 120.300 0.474 0.000 2.165 141 Y HA -0.310 4.240 4.550 0.000 0.000 0.286 141 Y C 2.920 178.921 175.900 0.168 0.000 1.155 141 Y CA 2.372 60.688 58.100 0.360 0.000 1.164 141 Y CB -0.973 37.752 38.460 0.442 0.000 0.978 141 Y HN 0.238 nan 8.280 nan 0.000 0.513 142 H N 0.837 120.000 119.070 0.156 0.000 2.387 142 H HA -0.108 4.448 4.556 0.000 0.000 0.299 142 H C 2.126 177.388 175.328 -0.111 0.000 1.090 142 H CA 1.758 57.806 56.048 0.001 0.000 1.332 142 H CB 0.109 29.924 29.762 0.089 0.000 1.386 142 H HN 0.389 nan 8.280 nan 0.000 0.516 143 R N 0.026 120.501 120.500 -0.041 0.000 2.081 143 R HA -0.086 4.254 4.340 0.000 0.000 0.235 143 R C 2.752 178.908 176.300 -0.240 0.000 1.131 143 R CA 1.066 57.087 56.100 -0.131 0.000 0.960 143 R CB -0.195 30.009 30.300 -0.159 0.000 0.856 143 R HN 0.313 nan 8.270 nan 0.000 0.436 144 L N -0.061 120.996 121.223 -0.276 0.000 2.131 144 L HA -0.157 4.183 4.340 0.000 0.000 0.210 144 L C 2.270 178.948 176.870 -0.319 0.000 1.092 144 L CA 1.190 55.874 54.840 -0.261 0.000 0.759 144 L CB -0.468 41.469 42.059 -0.203 0.000 0.903 144 L HN 0.192 nan 8.230 nan 0.000 0.435 145 T N -1.242 113.034 114.554 -0.463 0.000 2.915 145 T HA -0.123 4.227 4.350 0.000 0.000 0.269 145 T C 1.652 176.144 174.700 -0.348 0.000 1.071 145 T CA 0.937 62.759 62.100 -0.464 0.000 1.132 145 T CB 0.012 68.515 68.868 -0.608 0.000 0.878 145 T HN 0.261 nan 8.240 nan 0.000 0.479 146 Q N -0.207 119.393 119.800 -0.333 0.000 2.319 146 Q HA 0.222 4.563 4.340 0.000 0.000 0.202 146 Q C 0.350 176.263 176.000 -0.146 0.000 0.896 146 Q CA -0.054 55.618 55.803 -0.219 0.000 0.942 146 Q CB -0.341 28.288 28.738 -0.181 0.000 1.083 146 Q HN 0.401 nan 8.270 nan 0.000 0.510 147 C N 2.428 121.636 119.300 -0.153 0.000 2.576 147 C HA 0.169 4.629 4.460 0.000 0.000 0.401 147 C C 1.704 176.635 174.990 -0.098 0.000 1.314 147 C CA -0.506 58.444 59.018 -0.114 0.000 1.855 147 C CB 0.385 28.056 27.740 -0.114 0.000 2.537 147 C HN 0.299 nan 8.230 nan 0.000 0.578 148 K N 2.588 122.942 120.400 -0.077 0.000 2.217 148 K HA -0.037 4.283 4.320 0.000 0.000 0.202 148 K C 1.275 177.836 176.600 -0.066 0.000 1.051 148 K CA 1.143 57.390 56.287 -0.066 0.000 0.952 148 K CB -0.133 32.335 32.500 -0.053 0.000 0.736 148 K HN 0.628 nan 8.250 nan 0.000 0.453 149 N N 0.770 119.430 118.700 -0.067 0.000 2.467 149 N HA -0.031 4.710 4.740 0.000 0.000 0.184 149 N C -0.081 175.387 175.510 -0.070 0.000 1.106 149 N CA 0.214 53.224 53.050 -0.066 0.000 0.892 149 N CB 0.447 38.894 38.487 -0.066 0.000 0.969 149 N HN -0.099 nan 8.380 nan 0.000 0.454 150 V N 1.483 121.349 119.914 -0.080 0.000 2.394 150 V HA 0.232 4.352 4.120 0.000 0.000 0.282 150 V C 0.611 176.646 176.094 -0.098 0.000 1.031 150 V CA -0.893 61.355 62.300 -0.087 0.000 0.881 150 V CB 2.034 33.796 31.823 -0.103 0.000 0.982 150 V HN 0.006 nan 8.190 nan 0.000 0.451 151 R N 4.006 124.446 120.500 -0.100 0.000 2.370 151 R HA 0.209 4.549 4.340 0.000 0.000 0.309 151 R C -0.219 176.005 176.300 -0.126 0.000 1.059 151 R CA -0.375 55.664 56.100 -0.102 0.000 0.981 151 R CB 0.438 30.675 30.300 -0.104 0.000 0.972 151 R HN 0.641 nan 8.270 nan 0.000 0.437 152 Q N 4.426 124.159 119.800 -0.112 0.000 2.259 152 Q HA 0.334 4.674 4.340 0.000 0.000 0.246 152 Q C -1.788 174.149 176.000 -0.105 0.000 0.920 152 Q CA -1.665 54.067 55.803 -0.118 0.000 0.895 152 Q CB 1.035 29.710 28.738 -0.105 0.000 1.220 152 Q HN 0.614 nan 8.270 nan 0.000 0.439 153 P HA 0.217 nan 4.420 nan 0.000 0.278 153 P C -0.516 176.684 177.300 -0.168 0.000 1.266 153 P CA -0.551 62.478 63.100 -0.117 0.000 0.807 153 P CB 0.758 32.410 31.700 -0.080 0.000 1.094 154 V N -0.225 119.596 119.914 -0.156 0.000 2.546 154 V HA 0.349 4.469 4.120 0.000 0.000 0.284 154 V C 0.050 176.043 176.094 -0.167 0.000 1.050 154 V CA -0.701 61.495 62.300 -0.174 0.000 0.981 154 V CB 0.338 32.061 31.823 -0.167 0.000 0.990 154 V HN 0.437 nan 8.190 nan 0.000 0.474 155 N N 4.128 122.593 118.700 -0.392 0.000 2.458 155 N HA 0.602 5.342 4.740 0.000 0.000 0.271 155 N C -0.684 174.732 175.510 -0.157 0.000 1.210 155 N CA -0.331 52.367 53.050 -0.586 0.000 0.978 155 N CB 1.868 39.278 38.487 -1.795 0.000 1.206 155 N HN 0.739 nan 8.380 nan 0.000 0.536 156 I N 0.638 121.219 120.570 0.017 0.000 2.466 156 I HA 0.325 4.495 4.170 0.000 0.000 0.289 156 I C -0.526 175.921 176.117 0.550 0.000 1.026 156 I CA -0.828 60.637 61.300 0.274 0.000 1.078 156 I CB 2.104 40.178 38.000 0.124 0.000 1.249 156 I HN 0.014 nan 8.210 nan 0.000 0.429 157 V N 5.133 125.358 119.914 0.517 0.000 2.823 157 V HA 0.781 4.901 4.120 0.000 0.000 0.312 157 V C -0.722 175.526 176.094 0.257 0.000 1.072 157 V CA 0.051 62.599 62.300 0.413 0.000 0.937 157 V CB 2.397 34.374 31.823 0.256 0.000 1.013 157 V HN 0.837 nan 8.190 nan 0.000 0.430 158 S N 2.951 118.699 115.700 0.079 0.000 2.688 158 S HA 0.746 5.216 4.470 0.000 0.000 0.275 158 S C -1.943 172.564 174.600 -0.153 0.000 1.175 158 S CA -0.434 57.742 58.200 -0.040 0.000 0.818 158 S CB 1.737 64.908 63.200 -0.049 0.000 1.157 158 S HN 1.097 nan 8.310 nan 0.000 0.482 159 H N -0.127 118.762 119.070 -0.302 0.000 2.974 159 H HA 0.549 5.105 4.556 0.000 0.000 0.366 159 H C -1.569 173.601 175.328 -0.263 0.000 1.155 159 H CA -0.539 55.310 56.048 -0.332 0.000 1.186 159 H CB 0.764 30.422 29.762 -0.174 0.000 1.799 159 H HN 0.494 nan 8.280 nan 0.000 0.541 160 F N 2.262 121.857 119.950 -0.593 0.000 2.389 160 F HA 0.389 4.916 4.527 0.000 0.000 0.337 160 F C 1.273 176.790 175.800 -0.472 0.000 1.112 160 F CA 0.086 57.795 58.000 -0.486 0.000 1.192 160 F CB 1.399 40.126 39.000 -0.454 0.000 1.185 160 F HN 0.728 nan 8.300 nan 0.000 0.552 161 A N 2.706 125.476 122.820 -0.082 0.000 2.140 161 A HA 0.221 4.541 4.320 0.000 0.000 0.209 161 A C 1.057 178.582 177.584 -0.098 0.000 1.181 161 A CA 0.157 52.132 52.037 -0.102 0.000 0.824 161 A CB 0.144 19.089 19.000 -0.092 0.000 0.879 161 A HN 0.812 nan 8.150 nan 0.000 0.480 162 R N -1.170 119.253 120.500 -0.128 0.000 2.579 162 R HA 0.320 4.660 4.340 0.000 0.000 0.386 162 R C 0.824 177.030 176.300 -0.157 0.000 1.065 162 R CA 0.477 56.508 56.100 -0.114 0.000 1.143 162 R CB 0.388 30.627 30.300 -0.101 0.000 1.357 162 R HN 0.263 nan 8.270 nan 0.000 0.644 163 A N 1.354 124.059 122.820 -0.191 0.000 2.121 163 A HA -0.164 4.156 4.320 0.000 0.000 0.218 163 A C 1.512 179.207 177.584 0.184 0.000 1.154 163 A CA 1.486 53.398 52.037 -0.208 0.000 0.679 163 A CB -0.122 18.781 19.000 -0.161 0.000 0.795 163 A HN 0.432 nan 8.150 nan 0.000 0.458 164 D N -0.170 120.294 120.400 0.107 0.000 2.340 164 D HA -0.025 4.615 4.640 0.000 0.000 0.220 164 D C -0.022 176.347 176.300 0.116 0.000 1.039 164 D CA 0.250 54.329 54.000 0.131 0.000 0.866 164 D CB -0.224 40.637 40.800 0.101 0.000 0.913 164 D HN 0.539 nan 8.370 nan 0.000 0.523 165 E N 1.666 121.932 120.200 0.111 0.000 2.751 165 E HA 0.147 4.497 4.350 0.000 0.000 0.219 165 E C -1.778 174.918 176.600 0.161 0.000 1.060 165 E CA -1.694 54.762 56.400 0.093 0.000 0.893 165 E CB 1.608 31.333 29.700 0.041 0.000 1.300 165 E HN 0.089 nan 8.360 nan 0.000 0.433 166 P HA -0.162 nan 4.420 nan 0.000 0.222 166 P C 0.940 178.323 177.300 0.138 0.000 1.147 166 P CA 0.795 64.024 63.100 0.215 0.000 0.790 166 P CB 0.533 32.213 31.700 -0.033 0.000 0.780 167 K N 0.637 121.084 120.400 0.078 0.000 1.991 167 K HA -0.111 4.209 4.320 0.000 0.000 0.212 167 K C 1.388 178.024 176.600 0.061 0.000 1.049 167 K CA 1.245 57.562 56.287 0.050 0.000 0.932 167 K CB -1.526 30.993 32.500 0.032 0.000 0.717 167 K HN 0.395 nan 8.250 nan 0.000 0.441 168 C N -0.844 118.489 119.300 0.055 0.000 2.595 168 C HA 0.579 5.039 4.460 0.000 0.000 0.384 168 C C 1.555 176.565 174.990 0.033 0.000 1.289 168 C CA -0.788 58.248 59.018 0.030 0.000 2.372 168 C CB 0.560 28.304 27.740 0.008 0.000 2.593 168 C HN 0.517 nan 8.230 nan 0.000 0.639 169 G N 0.736 109.544 108.800 0.012 0.000 3.379 169 G HA2 0.407 4.367 3.960 0.000 0.000 0.253 169 G HA3 0.407 4.367 3.960 0.000 0.000 0.253 169 G C 1.125 175.985 174.900 -0.066 0.000 1.262 169 G CA 0.561 45.660 45.100 -0.002 0.000 0.959 169 G HN 1.286 nan 8.290 nan 0.000 0.524 170 A N 0.457 123.215 122.820 -0.102 0.000 1.858 170 A HA -0.040 4.281 4.320 0.000 0.000 0.216 170 A C 2.505 179.926 177.584 -0.272 0.000 1.190 170 A CA 2.274 54.222 52.037 -0.150 0.000 0.617 170 A CB -0.774 18.142 19.000 -0.139 0.000 0.827 170 A HN 0.278 nan 8.150 nan 0.000 0.443 171 T N 0.132 114.380 114.554 -0.509 0.000 2.720 171 T HA -0.136 4.215 4.350 0.000 0.000 0.268 171 T C 1.765 176.071 174.700 -0.656 0.000 1.037 171 T CA 1.890 63.407 62.100 -0.972 0.000 1.144 171 T CB -0.303 67.378 68.868 -1.978 0.000 0.864 171 T HN 0.614 nan 8.240 nan 0.000 0.444 172 E N 0.981 120.942 120.200 -0.398 0.000 2.153 172 E HA -0.047 4.303 4.350 0.000 0.000 0.194 172 E C 2.237 178.806 176.600 -0.051 0.000 0.988 172 E CA 0.908 57.228 56.400 -0.133 0.000 0.811 172 E CB -0.093 29.609 29.700 0.002 0.000 0.746 172 E HN 0.440 nan 8.360 nan 0.000 0.466 173 K N 0.369 120.729 120.400 -0.066 0.000 2.103 173 K HA -0.090 4.230 4.320 0.000 0.000 0.204 173 K C 2.180 178.792 176.600 0.019 0.000 1.052 173 K CA 1.038 57.318 56.287 -0.012 0.000 0.945 173 K CB -0.029 32.458 32.500 -0.021 0.000 0.722 173 K HN 0.167 nan 8.250 nan 0.000 0.443 174 Q N 0.662 120.461 119.800 -0.001 0.000 2.167 174 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 174 Q C 2.178 178.291 176.000 0.189 0.000 0.970 174 Q CA 0.942 56.796 55.803 0.084 0.000 0.855 174 Q CB -0.051 28.769 28.738 0.136 0.000 0.911 174 Q HN 0.310 nan 8.270 nan 0.000 0.438 175 L N 0.155 121.488 121.223 0.182 0.000 2.056 175 L HA -0.165 4.175 4.340 0.000 0.000 0.207 175 L C 2.523 179.558 176.870 0.275 0.000 1.078 175 L CA 0.920 55.930 54.840 0.285 0.000 0.749 175 L CB -0.547 41.646 42.059 0.225 0.000 0.901 175 L HN 0.196 nan 8.230 nan 0.000 0.433 176 A N 0.392 123.315 122.820 0.171 0.000 1.883 176 A HA -0.215 4.106 4.320 0.000 0.000 0.217 176 A C 2.191 179.863 177.584 0.147 0.000 1.186 176 A CA 1.731 53.852 52.037 0.141 0.000 0.624 176 A CB -0.726 18.328 19.000 0.090 0.000 0.822 176 A HN 0.362 nan 8.150 nan 0.000 0.444 177 I N -2.143 118.513 120.570 0.144 0.000 2.226 177 I HA -0.214 3.956 4.170 0.000 0.000 0.245 177 I C 2.354 178.582 176.117 0.184 0.000 1.100 177 I CA 1.444 62.823 61.300 0.133 0.000 1.374 177 I CB -0.341 37.719 38.000 0.099 0.000 1.057 177 I HN 0.417 nan 8.210 nan 0.000 0.413 178 F N 2.252 122.243 119.950 0.067 0.000 2.075 178 F HA -0.240 4.287 4.527 0.000 0.000 0.297 178 F C 2.427 178.263 175.800 0.062 0.000 1.113 178 F CA 1.742 59.776 58.000 0.057 0.000 1.218 178 F CB -0.452 38.580 39.000 0.053 0.000 0.984 178 F HN 0.075 nan 8.300 nan 0.000 0.472 179 N N -0.268 118.546 118.700 0.191 0.000 2.120 179 N HA -0.155 4.585 4.740 0.000 0.000 0.188 179 N C 1.803 177.306 175.510 -0.011 0.000 1.024 179 N CA 2.016 55.108 53.050 0.069 0.000 0.852 179 N CB -0.868 37.731 38.487 0.188 0.000 1.003 179 N HN 0.312 nan 8.380 nan 0.000 0.424 180 T N 0.751 115.328 114.554 0.039 0.000 2.746 180 T HA -0.119 4.232 4.350 0.000 0.000 0.267 180 T C 1.666 176.355 174.700 -0.018 0.000 1.039 180 T CA 0.792 62.904 62.100 0.020 0.000 1.142 180 T CB -0.402 68.500 68.868 0.057 0.000 0.866 180 T HN 0.257 nan 8.240 nan 0.000 0.444 181 F N 0.935 120.786 119.950 -0.164 0.000 2.259 181 F HA -0.058 4.469 4.527 0.000 0.000 0.298 181 F C 2.108 177.712 175.800 -0.326 0.000 1.088 181 F CA 0.606 58.470 58.000 -0.226 0.000 1.358 181 F CB -0.258 38.608 39.000 -0.224 0.000 1.040 181 F HN 0.134 nan 8.300 nan 0.000 0.505 182 C N 0.939 120.004 119.300 -0.392 0.000 2.481 182 C HA 0.005 4.465 4.460 0.000 0.000 0.275 182 C C 0.820 175.585 174.990 -0.375 0.000 1.419 182 C CA -0.259 58.461 59.018 -0.496 0.000 1.773 182 C CB -1.681 25.735 27.740 -0.540 0.000 1.862 182 C HN 0.311 nan 8.230 nan 0.000 0.530 183 E N 0.548 120.583 120.200 -0.274 0.000 2.558 183 E HA 0.279 4.629 4.350 0.000 0.000 0.255 183 E C 1.300 177.772 176.600 -0.213 0.000 0.968 183 E CA 0.861 57.150 56.400 -0.184 0.000 0.939 183 E CB 0.020 29.646 29.700 -0.123 0.000 0.921 183 E HN 0.563 nan 8.360 nan 0.000 0.477 184 G N 3.205 111.915 108.800 -0.151 0.000 2.189 184 G HA2 -0.347 3.613 3.960 0.000 0.000 0.267 184 G HA3 -0.347 3.613 3.960 0.000 0.000 0.267 184 G C 0.028 174.831 174.900 -0.160 0.000 0.975 184 G CA 0.416 45.436 45.100 -0.133 0.000 0.644 184 G HN 0.435 nan 8.290 nan 0.000 0.537 185 K N 1.154 121.419 120.400 -0.226 0.000 2.138 185 K HA 0.541 4.861 4.320 0.000 0.000 0.263 185 K C -1.698 174.824 176.600 -0.130 0.000 0.965 185 K CA -1.478 54.674 56.287 -0.225 0.000 0.868 185 K CB 2.100 34.333 32.500 -0.445 0.000 1.083 185 K HN 0.166 nan 8.250 nan 0.000 0.443 186 P HA 0.319 nan 4.420 nan 0.000 0.317 186 P C -0.298 176.972 177.300 -0.050 0.000 1.307 186 P CA -0.278 62.797 63.100 -0.041 0.000 0.749 186 P CB 0.422 32.108 31.700 -0.023 0.000 1.377 187 G N -0.464 108.303 108.800 -0.054 0.000 2.767 187 G HA2 -0.099 3.861 3.960 0.000 0.000 0.686 187 G HA3 -0.099 3.861 3.960 0.000 0.000 0.686 187 G C -0.500 174.336 174.900 -0.106 0.000 1.213 187 G CA -0.782 44.251 45.100 -0.111 0.000 0.803 187 G HN 0.610 nan 8.290 nan 0.000 0.603 188 Q N 0.895 120.595 119.800 -0.166 0.000 2.386 188 Q HA 0.228 4.568 4.340 0.000 0.000 0.282 188 Q C 0.976 176.998 176.000 0.037 0.000 1.050 188 Q CA 0.582 56.374 55.803 -0.018 0.000 0.918 188 Q CB 0.622 29.331 28.738 -0.049 0.000 1.266 188 Q HN 0.632 nan 8.270 nan 0.000 0.423 189 R N 0.521 121.205 120.500 0.306 0.000 2.562 189 R HA 0.585 4.925 4.340 0.000 0.000 0.298 189 R C -0.627 176.043 176.300 0.618 0.000 0.961 189 R CA -0.493 55.833 56.100 0.377 0.000 0.881 189 R CB 1.907 32.244 30.300 0.062 0.000 1.159 189 R HN 0.508 nan 8.270 nan 0.000 0.450 190 S N 2.686 118.772 115.700 0.643 0.000 2.649 190 S HA 0.406 4.876 4.470 0.000 0.000 0.274 190 S C -0.517 174.109 174.600 0.044 0.000 1.176 190 S CA -0.587 57.840 58.200 0.379 0.000 0.988 190 S CB 1.131 64.461 63.200 0.217 0.000 1.071 190 S HN 0.784 nan 8.310 nan 0.000 0.478 191 I N 3.319 123.791 120.570 -0.163 0.000 4.916 191 I HA 0.508 4.678 4.170 0.000 0.000 0.335 191 I C 0.351 176.125 176.117 -0.573 0.000 1.274 191 I CA -0.008 60.947 61.300 -0.577 0.000 1.365 191 I CB 0.418 37.700 38.000 -1.198 0.000 1.395 191 I HN 0.680 nan 8.210 nan 0.000 0.485 192 A N 1.530 124.214 122.820 -0.227 0.000 2.309 192 A HA 0.823 5.143 4.320 0.000 0.000 0.298 192 A C 0.052 177.652 177.584 0.026 0.000 1.165 192 A CA 0.274 52.263 52.037 -0.080 0.000 0.821 192 A CB 0.737 19.834 19.000 0.162 0.000 1.102 192 A HN 0.368 nan 8.150 nan 0.000 0.500 193 A N 1.342 124.215 122.820 0.088 0.000 3.184 193 A HA 0.692 5.012 4.320 0.000 0.000 0.206 193 A C 1.536 179.185 177.584 0.108 0.000 1.262 193 A CA 0.472 52.584 52.037 0.126 0.000 0.891 193 A CB -0.484 18.678 19.000 0.271 0.000 1.526 193 A HN 0.866 nan 8.150 nan 0.000 0.508 194 S N -0.219 115.541 115.700 0.100 0.000 2.389 194 S HA -0.199 4.271 4.470 0.000 0.000 0.229 194 S C 2.006 176.630 174.600 0.039 0.000 1.048 194 S CA 2.246 60.466 58.200 0.033 0.000 1.117 194 S CB -0.944 62.275 63.200 0.032 0.000 1.020 194 S HN 1.093 nan 8.310 nan 0.000 0.430 195 G N 0.871 109.740 108.800 0.115 0.000 2.440 195 G HA2 -0.088 3.872 3.960 0.000 0.000 0.218 195 G HA3 -0.088 3.872 3.960 0.000 0.000 0.218 195 G C 1.444 176.522 174.900 0.298 0.000 1.154 195 G CA 1.095 46.288 45.100 0.154 0.000 0.767 195 G HN 0.596 nan 8.290 nan 0.000 0.552 196 G N 0.927 109.945 108.800 0.362 0.000 2.418 196 G HA2 -0.148 3.812 3.960 0.000 0.000 0.217 196 G HA3 -0.148 3.812 3.960 0.000 0.000 0.217 196 G C 1.776 176.937 174.900 0.436 0.000 1.158 196 G CA 0.815 46.228 45.100 0.520 0.000 0.771 196 G HN 0.449 nan 8.290 nan 0.000 0.545 197 I N 0.372 121.094 120.570 0.253 0.000 2.127 197 I HA -0.169 4.001 4.170 0.000 0.000 0.241 197 I C 2.755 179.000 176.117 0.213 0.000 1.075 197 I CA 0.941 62.335 61.300 0.158 0.000 1.334 197 I CB -0.282 37.686 38.000 -0.054 0.000 1.040 197 I HN 0.129 nan 8.210 nan 0.000 0.405 198 L N -0.026 121.225 121.223 0.046 0.000 2.027 198 L HA -0.170 4.170 4.340 0.000 0.000 0.206 198 L C 2.241 179.113 176.870 0.004 0.000 1.074 198 L CA 1.329 56.138 54.840 -0.052 0.000 0.745 198 L CB -0.392 41.422 42.059 -0.408 0.000 0.898 198 L HN 0.282 nan 8.230 nan 0.000 0.433 199 L N -2.853 118.366 121.223 -0.006 0.000 2.556 199 L HA 0.058 4.398 4.340 0.000 0.000 0.226 199 L C -0.131 176.399 176.870 -0.566 0.000 1.089 199 L CA -0.068 54.610 54.840 -0.270 0.000 0.864 199 L CB 0.116 41.961 42.059 -0.356 0.000 1.067 199 L HN 0.247 nan 8.230 nan 0.000 0.477 200 W N 1.149 122.438 121.300 -0.018 0.000 2.433 200 W HA 0.366 5.026 4.660 -0.000 0.000 0.288 200 W C -1.807 174.587 176.519 -0.208 0.000 0.986 200 W CA -1.729 55.566 57.345 -0.082 0.000 1.680 200 W CB 0.180 29.594 29.460 -0.076 0.000 1.615 200 W HN -0.220 nan 8.180 nan 0.000 0.416 201 P HA -0.196 nan 4.420 nan 0.000 0.228 201 P C 0.649 177.603 177.300 -0.577 0.000 1.151 201 P CA 1.428 64.091 63.100 -0.729 0.000 0.770 201 P CB 0.465 31.935 31.700 -0.382 0.000 0.786 202 Q N -0.059 119.591 119.800 -0.250 0.000 2.403 202 Q HA 0.034 4.374 4.340 0.000 0.000 0.203 202 Q C 1.781 177.548 176.000 -0.389 0.000 0.932 202 Q CA 0.871 56.545 55.803 -0.214 0.000 0.945 202 Q CB -0.378 28.344 28.738 -0.027 0.000 1.045 202 Q HN 0.319 nan 8.270 nan 0.000 0.511 203 S N -2.109 113.421 115.700 -0.284 0.000 2.578 203 S HA 0.134 4.605 4.470 0.000 0.000 0.231 203 S C 0.962 175.447 174.600 -0.192 0.000 0.994 203 S CA -0.429 57.617 58.200 -0.258 0.000 0.956 203 S CB -0.201 63.193 63.200 0.324 0.000 0.870 203 S HN 0.417 nan 8.310 nan 0.000 0.494 204 H N 0.730 119.619 119.070 -0.301 0.000 2.357 204 H HA 0.088 4.644 4.556 0.000 0.000 0.301 204 H C 0.494 175.866 175.328 0.073 0.000 1.082 204 H CA 0.899 56.902 56.048 -0.075 0.000 1.342 204 H CB -0.190 29.543 29.762 -0.048 0.000 1.389 204 H HN 0.367 nan 8.280 nan 0.000 0.511 205 F N 0.174 120.299 119.950 0.291 0.000 1.897 205 F HA -0.459 4.069 4.527 0.000 0.000 0.219 205 F C 1.721 177.671 175.800 0.251 0.000 0.336 205 F CA 1.136 59.297 58.000 0.268 0.000 0.735 205 F CB -0.729 38.469 39.000 0.330 0.000 2.719 205 F HN 0.216 nan 8.300 nan 0.000 0.502 206 D N -1.874 118.873 120.400 0.577 0.000 2.216 206 D HA -0.004 4.636 4.640 0.000 0.000 0.208 206 D C -0.179 176.356 176.300 0.391 0.000 0.960 206 D CA 1.523 55.800 54.000 0.462 0.000 0.861 206 D CB 0.054 41.211 40.800 0.594 0.000 0.985 206 D HN 0.205 nan 8.370 nan 0.000 0.493 207 W N 0.777 122.242 121.300 0.275 0.000 2.998 207 W HA 0.391 5.051 4.660 0.000 0.000 0.335 207 W C -0.594 175.974 176.519 0.083 0.000 1.110 207 W CA -0.959 56.480 57.345 0.157 0.000 1.230 207 W CB 1.262 30.821 29.460 0.166 0.000 1.405 207 W HN -0.356 nan 8.180 nan 0.000 0.493 208 V N 0.430 120.462 119.914 0.197 0.000 2.815 208 V HA 0.717 4.837 4.120 0.000 0.000 0.314 208 V C -0.283 175.840 176.094 0.049 0.000 1.064 208 V CA -1.699 60.649 62.300 0.081 0.000 0.952 208 V CB 2.079 33.874 31.823 -0.047 0.000 1.020 208 V HN 0.588 nan 8.190 nan 0.000 0.439 209 R N 2.685 123.194 120.500 0.015 0.000 2.587 209 R HA 0.382 4.722 4.340 0.000 0.000 0.283 209 R C -2.775 173.516 176.300 -0.015 0.000 1.472 209 R CA -1.562 54.532 56.100 -0.009 0.000 1.578 209 R CB 1.016 31.295 30.300 -0.035 0.000 1.130 209 R HN 0.605 nan 8.270 nan 0.000 0.602 210 P HA 0.021 nan 4.420 nan 0.000 0.271 210 P C -0.175 177.048 177.300 -0.129 0.000 1.220 210 P CA 0.353 63.398 63.100 -0.092 0.000 0.768 210 P CB 1.865 33.478 31.700 -0.145 0.000 0.848 211 G N 2.650 111.384 108.800 -0.110 0.000 2.474 211 G HA2 0.024 3.984 3.960 0.000 0.000 0.205 211 G HA3 0.024 3.984 3.960 0.000 0.000 0.205 211 G C 1.037 175.741 174.900 -0.327 0.000 1.934 211 G CA -0.041 44.920 45.100 -0.232 0.000 0.713 211 G HN 0.417 nan 8.290 nan 0.000 0.773 212 I N 0.821 121.322 120.570 -0.115 0.000 2.113 212 I HA -0.179 3.991 4.170 0.000 0.000 0.242 212 I C 2.434 178.499 176.117 -0.087 0.000 1.064 212 I CA 1.328 62.578 61.300 -0.083 0.000 1.320 212 I CB -0.120 37.683 38.000 -0.329 0.000 1.028 212 I HN 0.207 nan 8.210 nan 0.000 0.406 213 I N -0.068 120.428 120.570 -0.125 0.000 2.567 213 I HA -0.234 3.937 4.170 0.000 0.000 0.257 213 I C 2.126 178.133 176.117 -0.184 0.000 1.184 213 I CA 1.287 62.510 61.300 -0.129 0.000 1.451 213 I CB -0.506 37.403 38.000 -0.152 0.000 1.089 213 I HN 0.320 nan 8.210 nan 0.000 0.441 214 L N -0.608 120.411 121.223 -0.340 0.000 2.191 214 L HA -0.217 4.123 4.340 0.000 0.000 0.212 214 L C 1.387 177.871 176.870 -0.643 0.000 1.103 214 L CA 1.575 56.099 54.840 -0.526 0.000 0.769 214 L CB -0.394 41.203 42.059 -0.770 0.000 0.908 214 L HN 0.296 nan 8.230 nan 0.000 0.438 215 Y N -0.546 119.613 120.300 -0.235 0.000 2.470 215 Y HA 0.251 4.801 4.550 0.000 0.000 0.284 215 Y C 1.614 177.469 175.900 -0.074 0.000 1.188 215 Y CA 0.382 58.333 58.100 -0.248 0.000 1.269 215 Y CB -0.040 38.146 38.460 -0.456 0.000 1.094 215 Y HN 0.308 nan 8.280 nan 0.000 0.518 216 G N 0.447 109.256 108.800 0.015 0.000 2.160 216 G HA2 -0.250 3.710 3.960 0.000 0.000 0.251 216 G HA3 -0.250 3.710 3.960 0.000 0.000 0.251 216 G C -0.391 174.555 174.900 0.078 0.000 1.008 216 G CA 0.242 45.380 45.100 0.063 0.000 0.724 216 G HN 0.169 nan 8.290 nan 0.000 0.514 217 V N 0.207 120.153 119.914 0.054 0.000 2.555 217 V HA 0.730 4.850 4.120 0.000 0.000 0.302 217 V C 0.824 176.915 176.094 -0.005 0.000 1.038 217 V CA -0.148 62.166 62.300 0.024 0.000 0.887 217 V CB 1.820 33.639 31.823 -0.006 0.000 0.991 217 V HN 0.498 nan 8.190 nan 0.000 0.434 218 S N 5.172 120.894 115.700 0.037 0.000 2.564 218 S HA 0.287 4.757 4.470 0.000 0.000 0.278 218 S C -1.219 173.384 174.600 0.004 0.000 1.333 218 S CA -0.888 57.351 58.200 0.066 0.000 1.048 218 S CB 1.049 64.364 63.200 0.192 0.000 0.900 218 S HN 0.725 nan 8.310 nan 0.000 0.505 219 P HA 0.175 nan 4.420 nan 0.000 0.255 219 P C -0.319 177.103 177.300 0.204 0.000 1.248 219 P CA 0.225 63.409 63.100 0.139 0.000 0.807 219 P CB 0.087 31.869 31.700 0.137 0.000 1.150 220 L N 0.154 121.462 121.223 0.141 0.000 2.360 220 L HA 0.361 4.701 4.340 0.000 0.000 0.271 220 L C 0.906 177.848 176.870 0.121 0.000 1.057 220 L CA -0.618 54.305 54.840 0.138 0.000 0.803 220 L CB 1.079 43.228 42.059 0.150 0.000 1.207 220 L HN -0.259 nan 8.230 nan 0.000 0.445 221 E N 1.201 121.459 120.200 0.097 0.000 2.542 221 E HA 0.021 4.371 4.350 0.000 0.000 0.224 221 E C -0.698 175.936 176.600 0.056 0.000 1.110 221 E CA -0.046 56.397 56.400 0.071 0.000 1.350 221 E CB 0.176 29.910 29.700 0.057 0.000 1.302 221 E HN 0.561 nan 8.360 nan 0.000 0.435 222 D N -0.053 120.386 120.400 0.065 0.000 2.593 222 D HA 0.090 4.731 4.640 0.000 0.000 0.241 222 D C 0.403 176.728 176.300 0.042 0.000 1.257 222 D CA -0.619 53.411 54.000 0.051 0.000 0.828 222 D CB 0.080 40.915 40.800 0.058 0.000 1.049 222 D HN 0.020 nan 8.370 nan 0.000 0.490 223 R N -0.721 119.802 120.500 0.040 0.000 3.954 223 R HA -0.157 4.183 4.340 0.000 0.000 0.422 223 R C 0.037 176.354 176.300 0.028 0.000 1.091 223 R CA 1.079 57.196 56.100 0.027 0.000 1.168 223 R CB -2.559 27.751 30.300 0.016 0.000 1.752 223 R HN 0.490 nan 8.270 nan 0.000 0.547 224 S N 0.218 115.951 115.700 0.054 0.000 2.617 224 S HA 0.548 5.018 4.470 0.000 0.000 0.269 224 S C 0.557 175.207 174.600 0.083 0.000 1.292 224 S CA 0.085 58.316 58.200 0.052 0.000 1.010 224 S CB 2.066 65.340 63.200 0.124 0.000 0.944 224 S HN 0.289 nan 8.310 nan 0.000 0.536 225 T N -2.158 112.433 114.554 0.062 0.000 2.883 225 T HA 0.665 5.015 4.350 0.000 0.000 0.284 225 T C 1.361 176.158 174.700 0.161 0.000 1.041 225 T CA -0.379 61.771 62.100 0.084 0.000 1.007 225 T CB 0.798 69.688 68.868 0.036 0.000 1.220 225 T HN 0.715 nan 8.240 nan 0.000 0.552 226 G N -0.080 108.808 108.800 0.146 0.000 2.450 226 G HA2 0.023 3.983 3.960 0.000 0.000 0.220 226 G HA3 0.023 3.983 3.960 0.000 0.000 0.220 226 G C 1.627 176.634 174.900 0.179 0.000 1.130 226 G CA 0.765 45.983 45.100 0.197 0.000 0.760 226 G HN 1.137 nan 8.290 nan 0.000 0.557 227 A N 0.871 123.738 122.820 0.079 0.000 2.121 227 A HA 0.025 4.345 4.320 0.000 0.000 0.218 227 A C 1.926 179.479 177.584 -0.051 0.000 1.154 227 A CA 1.839 53.891 52.037 0.026 0.000 0.679 227 A CB -0.257 18.744 19.000 0.002 0.000 0.795 227 A HN 0.278 nan 8.150 nan 0.000 0.458 228 D N -1.099 119.209 120.400 -0.154 0.000 2.310 228 D HA -0.052 4.588 4.640 0.000 0.000 0.212 228 D C 0.495 176.381 176.300 -0.689 0.000 0.965 228 D CA 1.061 54.784 54.000 -0.461 0.000 0.879 228 D CB -0.203 40.171 40.800 -0.711 0.000 0.921 228 D HN 0.595 nan 8.370 nan 0.000 0.510 229 F N -1.462 118.496 119.950 0.012 0.000 2.683 229 F HA 0.353 4.880 4.527 0.000 0.000 0.306 229 F C 1.660 177.475 175.800 0.026 0.000 1.102 229 F CA -0.197 57.811 58.000 0.013 0.000 1.244 229 F CB 0.776 39.782 39.000 0.010 0.000 1.029 229 F HN -0.056 nan 8.300 nan 0.000 0.545 230 G N 0.194 109.071 108.800 0.130 0.000 2.143 230 G HA2 -0.286 3.675 3.960 0.000 0.000 0.249 230 G HA3 -0.286 3.675 3.960 0.000 0.000 0.249 230 G C -0.102 174.935 174.900 0.229 0.000 0.981 230 G CA -0.076 45.113 45.100 0.148 0.000 0.665 230 G HN 0.345 nan 8.290 nan 0.000 0.528 231 C N 0.914 120.330 119.300 0.194 0.000 2.341 231 C HA 0.661 5.121 4.460 0.000 0.000 0.338 231 C C 0.610 175.670 174.990 0.117 0.000 1.257 231 C CA -0.689 58.440 59.018 0.184 0.000 1.883 231 C CB 1.130 28.949 27.740 0.130 0.000 2.334 231 C HN 0.590 nan 8.230 nan 0.000 0.524 232 Q N 4.215 124.069 119.800 0.090 0.000 2.256 232 Q HA 0.303 4.643 4.340 0.000 0.000 0.254 232 Q C -2.268 173.769 176.000 0.061 0.000 0.916 232 Q CA -1.422 54.393 55.803 0.020 0.000 0.932 232 Q CB 1.088 29.776 28.738 -0.084 0.000 1.207 232 Q HN 0.512 nan 8.270 nan 0.000 0.426 233 P HA -0.071 nan 4.420 nan 0.000 0.267 233 P C 0.021 177.406 177.300 0.140 0.000 1.209 233 P CA 0.236 63.406 63.100 0.116 0.000 0.763 233 P CB 1.043 32.810 31.700 0.112 0.000 0.816 234 V N 3.841 123.877 119.914 0.204 0.000 2.599 234 V HA -0.002 4.118 4.120 0.000 0.000 0.245 234 V C 1.528 177.789 176.094 0.278 0.000 1.046 234 V CA 1.333 63.776 62.300 0.239 0.000 1.065 234 V CB -0.425 31.562 31.823 0.273 0.000 0.703 234 V HN 0.563 nan 8.190 nan 0.000 0.464 235 M N 0.121 119.928 119.600 0.344 0.000 2.367 235 M HA 0.430 4.911 4.480 0.000 0.000 0.339 235 M C -0.891 175.538 176.300 0.215 0.000 1.177 235 M CA 0.231 55.666 55.300 0.226 0.000 1.068 235 M CB 1.641 34.315 32.600 0.124 0.000 1.602 235 M HN 0.145 nan 8.290 nan 0.000 0.457 236 S N 4.275 120.017 115.700 0.071 0.000 2.672 236 S HA 0.502 4.972 4.470 0.000 0.000 0.291 236 S C -1.345 173.124 174.600 -0.218 0.000 1.145 236 S CA -0.687 57.508 58.200 -0.008 0.000 1.013 236 S CB 1.572 64.762 63.200 -0.017 0.000 1.017 236 S HN 0.680 nan 8.310 nan 0.000 0.487 237 L N 5.079 125.979 121.223 -0.538 0.000 2.257 237 L HA 0.679 5.020 4.340 0.000 0.000 0.290 237 L C 0.204 176.821 176.870 -0.422 0.000 1.044 237 L CA 0.387 54.829 54.840 -0.663 0.000 0.810 237 L CB 0.489 41.719 42.059 -1.382 0.000 1.193 237 L HN 0.780 nan 8.230 nan 0.000 0.425 238 T N 1.202 115.591 114.554 -0.276 0.000 2.916 238 T HA 0.896 5.246 4.350 0.000 0.000 0.292 238 T C -0.276 174.321 174.700 -0.172 0.000 1.064 238 T CA -0.370 61.614 62.100 -0.195 0.000 1.011 238 T CB 1.875 70.662 68.868 -0.136 0.000 1.152 238 T HN 0.637 nan 8.240 nan 0.000 0.510 239 S N -0.413 115.201 115.700 -0.143 0.000 2.930 239 S HA 0.775 5.245 4.470 0.000 0.000 0.306 239 S C -1.584 172.954 174.600 -0.104 0.000 1.238 239 S CA -0.618 57.506 58.200 -0.126 0.000 1.000 239 S CB 0.888 63.999 63.200 -0.148 0.000 1.342 239 S HN 1.062 nan 8.310 nan 0.000 0.575 240 S N 0.198 115.839 115.700 -0.098 0.000 2.607 240 S HA 0.631 5.101 4.470 0.000 0.000 0.273 240 S C -1.497 173.052 174.600 -0.086 0.000 1.148 240 S CA -0.694 57.456 58.200 -0.082 0.000 0.833 240 S CB 1.204 64.364 63.200 -0.067 0.000 1.130 240 S HN 0.611 nan 8.310 nan 0.000 0.470 241 L N 2.323 123.501 121.223 -0.075 0.000 2.371 241 L HA 0.463 4.803 4.340 0.000 0.000 0.272 241 L C 0.901 177.732 176.870 -0.065 0.000 1.124 241 L CA -0.227 54.568 54.840 -0.075 0.000 0.816 241 L CB 0.567 42.586 42.059 -0.066 0.000 1.129 241 L HN 0.767 nan 8.230 nan 0.000 0.448 242 I N -0.451 120.079 120.570 -0.066 0.000 4.082 242 I HA 0.570 4.740 4.170 0.000 0.000 0.337 242 I C 0.321 176.408 176.117 -0.049 0.000 1.352 242 I CA -0.135 61.132 61.300 -0.056 0.000 1.097 242 I CB 0.597 38.563 38.000 -0.058 0.000 1.048 242 I HN 0.497 nan 8.210 nan 0.000 0.393 243 A N 0.650 123.438 122.820 -0.052 0.000 2.583 243 A HA 0.695 5.015 4.320 0.000 0.000 0.298 243 A C -1.472 176.085 177.584 -0.047 0.000 1.055 243 A CA -0.394 51.616 52.037 -0.045 0.000 0.714 243 A CB 1.618 20.592 19.000 -0.044 0.000 1.277 243 A HN -0.046 nan 8.150 nan 0.000 0.406 244 V N 2.809 122.702 119.914 -0.034 0.000 2.482 244 V HA 0.611 4.732 4.120 0.000 0.000 0.295 244 V C -0.111 175.973 176.094 -0.016 0.000 1.026 244 V CA -0.372 61.910 62.300 -0.030 0.000 0.856 244 V CB 1.557 33.365 31.823 -0.025 0.000 1.001 244 V HN 0.940 nan 8.190 nan 0.000 0.424 245 R N 2.649 123.143 120.500 -0.010 0.000 2.854 245 R HA 0.630 4.971 4.340 0.000 0.000 0.271 245 R C -0.914 175.412 176.300 0.043 0.000 0.994 245 R CA -1.027 55.081 56.100 0.013 0.000 0.945 245 R CB 2.128 32.435 30.300 0.012 0.000 1.194 245 R HN 0.522 nan 8.270 nan 0.000 0.476 246 E N 1.341 121.575 120.200 0.057 0.000 2.373 246 E HA 0.150 4.500 4.350 0.000 0.000 0.263 246 E C -0.789 175.906 176.600 0.159 0.000 1.073 246 E CA -0.005 56.444 56.400 0.082 0.000 0.894 246 E CB 1.028 30.758 29.700 0.049 0.000 1.008 246 E HN 0.421 nan 8.360 nan 0.000 0.420 247 H N 0.138 119.228 119.070 0.033 0.000 3.046 247 H HA 0.311 4.867 4.556 -0.000 0.000 0.363 247 H C -1.032 174.322 175.328 0.043 0.000 1.203 247 H CA -0.662 55.415 56.048 0.048 0.000 1.169 247 H CB 1.006 30.820 29.762 0.086 0.000 1.851 247 H HN 0.078 nan 8.280 nan 0.000 0.546 248 K N 1.674 121.831 120.400 -0.406 0.000 2.185 248 K HA 0.674 4.994 4.320 0.000 0.000 0.240 248 K C -0.447 175.998 176.600 -0.258 0.000 0.983 248 K CA -0.693 55.451 56.287 -0.240 0.000 0.873 248 K CB 1.746 34.138 32.500 -0.180 0.000 1.118 248 K HN 0.698 nan 8.250 nan 0.000 0.441 249 A N -0.066 122.678 122.820 -0.126 0.000 2.462 249 A HA 0.435 4.755 4.320 0.000 0.000 0.243 249 A C 1.166 178.670 177.584 -0.133 0.000 1.076 249 A CA 1.046 53.020 52.037 -0.104 0.000 0.773 249 A CB -0.620 18.341 19.000 -0.065 0.000 1.010 249 A HN 0.896 nan 8.150 nan 0.000 0.493 250 G N 1.102 109.816 108.800 -0.142 0.000 2.205 250 G HA2 -0.220 3.740 3.960 0.000 0.000 0.261 250 G HA3 -0.220 3.740 3.960 0.000 0.000 0.261 250 G C 0.076 174.899 174.900 -0.128 0.000 0.980 250 G CA 0.573 45.594 45.100 -0.131 0.000 0.632 250 G HN 0.878 nan 8.290 nan 0.000 0.533 251 E N 2.271 122.371 120.200 -0.166 0.000 2.259 251 E HA 0.387 4.738 4.350 0.000 0.000 0.281 251 E C -2.097 174.556 176.600 0.088 0.000 1.027 251 E CA -1.631 54.697 56.400 -0.120 0.000 0.838 251 E CB 1.651 31.117 29.700 -0.390 0.000 1.066 251 E HN 0.289 nan 8.360 nan 0.000 0.401 252 P HA 0.167 nan 4.420 nan 0.000 0.278 252 P C -0.720 176.746 177.300 0.277 0.000 1.258 252 P CA -0.386 62.810 63.100 0.162 0.000 0.811 252 P CB 1.139 32.891 31.700 0.087 0.000 1.063 253 V N 0.094 120.177 119.914 0.283 0.000 2.638 253 V HA 0.666 4.786 4.120 0.000 0.000 0.306 253 V C 0.528 176.673 176.094 0.086 0.000 1.052 253 V CA 0.317 62.719 62.300 0.170 0.000 0.885 253 V CB 0.848 32.763 31.823 0.153 0.000 0.999 253 V HN 1.143 nan 8.190 nan 0.000 0.424 254 G N 3.380 112.157 108.800 -0.038 0.000 2.782 254 G HA2 -0.200 3.760 3.960 0.000 0.000 0.228 254 G HA3 -0.200 3.760 3.960 0.000 0.000 0.228 254 G C -0.812 174.024 174.900 -0.107 0.000 1.372 254 G CA -0.567 44.451 45.100 -0.138 0.000 0.862 254 G HN 0.724 nan 8.290 nan 0.000 0.547 255 Y N 0.975 121.315 120.300 0.067 0.000 2.610 255 Y HA 0.328 4.878 4.550 -0.000 0.000 0.332 255 Y C 1.906 177.847 175.900 0.069 0.000 1.201 255 Y CA 1.598 59.737 58.100 0.065 0.000 1.465 255 Y CB 0.759 39.259 38.460 0.067 0.000 1.283 255 Y HN 2.115 nan 8.280 nan 0.000 0.563 256 G N 1.465 110.401 108.800 0.226 0.000 2.184 256 G HA2 -0.192 3.768 3.960 0.000 0.000 0.264 256 G HA3 -0.192 3.768 3.960 0.000 0.000 0.264 256 G C 1.021 175.990 174.900 0.116 0.000 0.975 256 G CA 0.430 45.619 45.100 0.147 0.000 0.642 256 G HN 1.798 nan 8.290 nan 0.000 0.536 257 G N -0.551 108.317 108.800 0.113 0.000 2.341 257 G HA2 -0.046 3.914 3.960 0.000 0.000 0.292 257 G HA3 -0.046 3.914 3.960 0.000 0.000 0.292 257 G C 1.415 176.384 174.900 0.116 0.000 1.021 257 G CA 1.942 47.103 45.100 0.102 0.000 0.905 257 G HN 2.276 nan 8.290 nan 0.000 0.508 258 T N -4.427 110.216 114.554 0.148 0.000 3.035 258 T HA 0.116 4.466 4.350 0.000 0.000 0.268 258 T C 0.767 175.598 174.700 0.218 0.000 1.109 258 T CA 1.175 63.367 62.100 0.153 0.000 1.119 258 T CB 0.226 69.183 68.868 0.148 0.000 0.900 258 T HN 0.836 nan 8.240 nan 0.000 0.503 259 W N 1.113 122.433 121.300 0.034 0.000 2.656 259 W HA 0.615 5.275 4.660 0.001 0.000 0.327 259 W C -1.915 174.632 176.519 0.046 0.000 1.041 259 W CA -1.140 56.224 57.345 0.032 0.000 1.229 259 W CB 1.786 31.258 29.460 0.019 0.000 1.397 259 W HN -0.135 nan 8.180 nan 0.000 0.479 260 V N 5.078 124.560 119.914 -0.719 0.000 2.495 260 V HA 0.375 4.495 4.120 0.000 0.000 0.298 260 V C 0.020 175.374 176.094 -1.233 0.000 1.031 260 V CA -0.928 60.972 62.300 -0.668 0.000 0.871 260 V CB 1.452 33.072 31.823 -0.338 0.000 0.988 260 V HN 0.533 nan 8.190 nan 0.000 0.432 261 S N 2.374 117.534 115.700 -0.899 0.000 2.545 261 S HA 0.241 4.711 4.470 0.000 0.000 0.275 261 S C 0.790 175.212 174.600 -0.298 0.000 1.299 261 S CA -0.357 57.457 58.200 -0.643 0.000 1.048 261 S CB 0.668 63.887 63.200 0.031 0.000 0.938 261 S HN 0.827 nan 8.310 nan 0.000 0.496 262 E N 2.321 122.405 120.200 -0.193 0.000 2.463 262 E HA 0.116 4.466 4.350 0.000 0.000 0.193 262 E C -0.156 176.421 176.600 -0.038 0.000 1.041 262 E CA -0.063 56.273 56.400 -0.106 0.000 0.879 262 E CB 0.347 29.999 29.700 -0.080 0.000 0.997 262 E HN 0.584 nan 8.360 nan 0.000 0.478 263 R N -0.650 119.850 120.500 -0.001 0.000 2.710 263 R HA 0.327 4.667 4.340 0.000 0.000 0.270 263 R C -1.525 174.807 176.300 0.054 0.000 1.021 263 R CA -0.930 55.186 56.100 0.027 0.000 0.889 263 R CB 0.181 30.509 30.300 0.047 0.000 1.243 263 R HN -0.298 nan 8.270 nan 0.000 0.464 264 D N 0.480 120.901 120.400 0.035 0.000 2.425 264 D HA 0.390 5.030 4.640 0.000 0.000 0.247 264 D C -0.312 176.041 176.300 0.088 0.000 1.147 264 D CA 0.663 54.690 54.000 0.044 0.000 0.879 264 D CB 1.417 42.229 40.800 0.020 0.000 1.179 264 D HN 0.565 nan 8.370 nan 0.000 0.456 265 T N 1.335 115.970 114.554 0.135 0.000 2.645 265 T HA 0.537 4.887 4.350 0.000 0.000 0.300 265 T C -1.281 173.497 174.700 0.130 0.000 1.210 265 T CA -0.736 61.445 62.100 0.135 0.000 1.034 265 T CB 0.988 69.964 68.868 0.180 0.000 1.537 265 T HN 0.261 nan 8.240 nan 0.000 0.492 266 R N 1.126 121.677 120.500 0.085 0.000 2.534 266 R HA 0.685 5.026 4.340 0.000 0.000 0.301 266 R C -0.967 175.340 176.300 0.011 0.000 0.961 266 R CA -0.715 55.417 56.100 0.053 0.000 0.871 266 R CB 1.596 31.912 30.300 0.026 0.000 1.170 266 R HN 0.436 nan 8.270 nan 0.000 0.446 267 L N 1.146 122.358 121.223 -0.019 0.000 2.331 267 L HA 0.646 4.986 4.340 0.000 0.000 0.275 267 L C 0.626 177.445 176.870 -0.085 0.000 1.022 267 L CA -0.890 53.894 54.840 -0.093 0.000 0.812 267 L CB 1.992 43.952 42.059 -0.166 0.000 1.257 267 L HN 0.700 nan 8.230 nan 0.000 0.435 268 G N 1.168 109.902 108.800 -0.110 0.000 2.416 268 G HA2 0.598 4.559 3.960 0.000 0.000 0.329 268 G HA3 0.598 4.559 3.960 0.000 0.000 0.329 268 G C -1.148 173.681 174.900 -0.117 0.000 1.173 268 G CA -0.363 44.678 45.100 -0.098 0.000 0.929 268 G HN 0.279 nan 8.290 nan 0.000 0.475 269 V N 2.178 122.030 119.914 -0.103 0.000 2.384 269 V HA 0.372 4.492 4.120 0.000 0.000 0.287 269 V C 0.018 176.046 176.094 -0.111 0.000 1.020 269 V CA -0.660 61.574 62.300 -0.110 0.000 0.850 269 V CB 1.364 33.131 31.823 -0.094 0.000 0.987 269 V HN 0.552 nan 8.190 nan 0.000 0.436 270 V N 3.590 123.425 119.914 -0.132 0.000 2.539 270 V HA 0.549 4.669 4.120 0.000 0.000 0.292 270 V C 0.839 176.852 176.094 -0.136 0.000 1.045 270 V CA -0.508 61.707 62.300 -0.141 0.000 0.945 270 V CB 1.716 33.430 31.823 -0.181 0.000 0.993 270 V HN 0.963 nan 8.190 nan 0.000 0.464 271 A N 5.726 128.472 122.820 -0.123 0.000 3.037 271 A HA 0.638 4.958 4.320 0.000 0.000 0.272 271 A C -0.166 177.340 177.584 -0.131 0.000 1.723 271 A CA 0.110 52.080 52.037 -0.112 0.000 1.413 271 A CB -0.830 18.114 19.000 -0.092 0.000 1.112 271 A HN 0.830 nan 8.150 nan 0.000 0.606 272 M N 0.885 120.393 119.600 -0.153 0.000 2.365 272 M HA 0.632 5.112 4.480 0.000 0.000 0.288 272 M C -0.461 175.743 176.300 -0.160 0.000 1.152 272 M CA 0.193 55.392 55.300 -0.169 0.000 0.948 272 M CB 1.611 34.062 32.600 -0.249 0.000 1.729 272 M HN 0.650 nan 8.290 nan 0.000 0.487 273 G N 1.954 110.694 108.800 -0.100 0.000 2.619 273 G HA2 0.377 4.337 3.960 0.000 0.000 0.305 273 G HA3 0.377 4.337 3.960 0.000 0.000 0.305 273 G C -0.710 174.210 174.900 0.034 0.000 1.330 273 G CA -0.057 44.992 45.100 -0.086 0.000 0.789 273 G HN 1.006 nan 8.290 nan 0.000 0.487 274 Y N -0.969 119.402 120.300 0.119 0.000 2.571 274 Y HA 0.232 4.782 4.550 0.000 0.000 0.294 274 Y C 2.115 178.053 175.900 0.064 0.000 1.141 274 Y CA 0.815 58.980 58.100 0.108 0.000 1.308 274 Y CB -0.227 38.286 38.460 0.088 0.000 1.002 274 Y HN 0.460 nan 8.280 nan 0.000 0.551 275 G N 0.287 109.025 108.800 -0.103 0.000 2.679 275 G HA2 -0.121 3.839 3.960 0.000 0.000 0.212 275 G HA3 -0.121 3.839 3.960 0.000 0.000 0.212 275 G C 1.045 175.951 174.900 0.009 0.000 1.137 275 G CA 0.817 45.900 45.100 -0.029 0.000 0.787 275 G HN 0.460 nan 8.290 nan 0.000 0.534 276 D N -0.733 119.680 120.400 0.022 0.000 2.423 276 D HA 0.174 4.815 4.640 0.000 0.000 0.208 276 D C 1.879 178.214 176.300 0.059 0.000 1.068 276 D CA 0.931 54.942 54.000 0.018 0.000 0.860 276 D CB 0.960 41.751 40.800 -0.015 0.000 0.992 276 D HN 0.380 nan 8.370 nan 0.000 0.504 277 G N 0.724 109.596 108.800 0.121 0.000 2.296 277 G HA2 -0.227 3.734 3.960 0.000 0.000 0.188 277 G HA3 -0.227 3.734 3.960 0.000 0.000 0.188 277 G C -0.084 174.928 174.900 0.185 0.000 1.000 277 G CA -0.527 44.655 45.100 0.136 0.000 0.672 277 G HN 0.276 nan 8.290 nan 0.000 0.483 278 Y N 4.349 124.716 120.300 0.111 0.000 2.465 278 Y HA 0.450 5.000 4.550 -0.000 0.000 0.331 278 Y C -1.566 174.449 175.900 0.192 0.000 1.102 278 Y CA -1.332 56.859 58.100 0.151 0.000 1.358 278 Y CB 0.818 39.318 38.460 0.067 0.000 1.213 278 Y HN 0.081 nan 8.280 nan 0.000 0.525 279 P HA -0.067 nan 4.420 nan 0.000 0.260 279 P C 0.015 177.390 177.300 0.125 0.000 1.185 279 P CA 0.331 63.400 63.100 -0.052 0.000 0.763 279 P CB 0.700 32.296 31.700 -0.173 0.000 0.776 280 R N 4.056 124.633 120.500 0.127 0.000 2.189 280 R HA -0.094 4.246 4.340 0.000 0.000 0.223 280 R C 1.895 178.251 176.300 0.092 0.000 1.092 280 R CA 1.353 57.541 56.100 0.147 0.000 0.989 280 R CB -0.489 29.746 30.300 -0.107 0.000 0.876 280 R HN 0.493 nan 8.270 nan 0.000 0.457 281 A N 0.761 123.603 122.820 0.037 0.000 2.216 281 A HA 0.164 4.484 4.320 0.000 0.000 0.214 281 A C 0.956 178.574 177.584 0.056 0.000 1.160 281 A CA 0.702 52.757 52.037 0.029 0.000 0.725 281 A CB -0.354 18.644 19.000 -0.003 0.000 0.784 281 A HN 0.427 nan 8.150 nan 0.000 0.472 282 A N 1.848 124.725 122.820 0.095 0.000 2.537 282 A HA 0.444 4.764 4.320 0.000 0.000 0.260 282 A C -1.835 175.819 177.584 0.118 0.000 1.082 282 A CA -0.757 51.358 52.037 0.131 0.000 0.765 282 A CB -0.275 18.900 19.000 0.290 0.000 1.019 282 A HN 0.393 nan 8.150 nan 0.000 0.507 283 P HA 0.210 nan 4.420 nan 0.000 0.278 283 P C -0.181 177.155 177.300 0.060 0.000 1.258 283 P CA -0.478 62.667 63.100 0.076 0.000 0.811 283 P CB 0.764 32.503 31.700 0.066 0.000 1.063 284 S N -0.448 115.285 115.700 0.054 0.000 2.560 284 S HA 0.363 4.833 4.470 0.000 0.000 0.284 284 S C 1.452 176.059 174.600 0.013 0.000 1.327 284 S CA 1.195 59.391 58.200 -0.007 0.000 1.055 284 S CB -0.391 62.838 63.200 0.049 0.000 0.868 284 S HN 0.936 nan 8.310 nan 0.000 0.506 285 G N 2.393 111.172 108.800 -0.035 0.000 2.232 285 G HA2 -0.234 3.726 3.960 0.000 0.000 0.226 285 G HA3 -0.234 3.726 3.960 0.000 0.000 0.226 285 G C 0.248 175.158 174.900 0.016 0.000 0.996 285 G CA -0.041 45.062 45.100 0.005 0.000 0.626 285 G HN 0.746 nan 8.290 nan 0.000 0.509 286 T N 4.963 119.536 114.554 0.032 0.000 2.908 286 T HA 0.442 4.793 4.350 0.000 0.000 0.301 286 T C -1.806 172.927 174.700 0.054 0.000 1.019 286 T CA 0.408 62.549 62.100 0.067 0.000 1.152 286 T CB 1.561 70.505 68.868 0.125 0.000 0.966 286 T HN 0.344 nan 8.240 nan 0.000 0.540 287 P HA 0.400 nan 4.420 nan 0.000 0.279 287 P C -0.897 176.445 177.300 0.070 0.000 1.239 287 P CA -0.406 62.725 63.100 0.052 0.000 0.789 287 P CB 1.215 32.947 31.700 0.055 0.000 0.933 288 V N 3.894 123.822 119.914 0.024 0.000 2.971 288 V HA 0.489 4.609 4.120 0.000 0.000 0.309 288 V C -1.595 174.494 176.094 -0.010 0.000 1.130 288 V CA -1.127 61.177 62.300 0.006 0.000 0.964 288 V CB 2.117 33.903 31.823 -0.062 0.000 1.029 288 V HN 0.294 nan 8.190 nan 0.000 0.427 289 L N 5.467 126.684 121.223 -0.010 0.000 2.272 289 L HA 0.659 4.999 4.340 0.000 0.000 0.289 289 L C -0.748 176.101 176.870 -0.036 0.000 1.032 289 L CA -0.811 54.020 54.840 -0.014 0.000 0.810 289 L CB 1.695 43.755 42.059 0.001 0.000 1.205 289 L HN 0.502 nan 8.230 nan 0.000 0.422 290 V N 3.656 123.547 119.914 -0.037 0.000 2.384 290 V HA 0.281 4.402 4.120 0.000 0.000 0.287 290 V C 0.284 176.358 176.094 -0.033 0.000 1.020 290 V CA -0.663 61.611 62.300 -0.045 0.000 0.850 290 V CB 1.274 33.066 31.823 -0.052 0.000 0.987 290 V HN 0.880 nan 8.190 nan 0.000 0.436 291 N N 4.202 122.883 118.700 -0.032 0.000 2.727 291 N HA -0.224 4.516 4.740 0.000 0.000 0.249 291 N C 1.249 176.748 175.510 -0.018 0.000 1.048 291 N CA 1.387 54.423 53.050 -0.024 0.000 0.714 291 N CB -0.924 37.550 38.487 -0.022 0.000 0.959 291 N HN 1.488 nan 8.380 nan 0.000 0.544 292 G N -0.521 108.269 108.800 -0.016 0.000 2.184 292 G HA2 -0.384 3.577 3.960 0.000 0.000 0.264 292 G HA3 -0.384 3.577 3.960 0.000 0.000 0.264 292 G C 0.081 174.978 174.900 -0.005 0.000 0.975 292 G CA 1.005 46.100 45.100 -0.009 0.000 0.642 292 G HN 0.883 nan 8.290 nan 0.000 0.536 293 R N 0.232 120.726 120.500 -0.009 0.000 2.589 293 R HA 0.712 5.052 4.340 0.000 0.000 0.293 293 R C -0.204 176.091 176.300 -0.007 0.000 0.963 293 R CA -0.735 55.361 56.100 -0.005 0.000 0.905 293 R CB 1.595 31.891 30.300 -0.006 0.000 1.144 293 R HN 0.244 nan 8.270 nan 0.000 0.459 294 E N 2.658 122.857 120.200 -0.001 0.000 2.324 294 E HA 0.195 4.545 4.350 0.000 0.000 0.271 294 E C -0.669 175.925 176.600 -0.010 0.000 1.028 294 E CA -0.616 55.783 56.400 -0.000 0.000 0.890 294 E CB 0.987 30.693 29.700 0.010 0.000 1.004 294 E HN 0.490 nan 8.360 nan 0.000 0.431 295 V N 2.138 122.038 119.914 -0.023 0.000 3.007 295 V HA 0.681 4.801 4.120 0.000 0.000 0.311 295 V C -2.634 173.427 176.094 -0.055 0.000 1.120 295 V CA -2.341 59.935 62.300 -0.041 0.000 0.980 295 V CB 1.617 33.404 31.823 -0.058 0.000 1.033 295 V HN 0.642 nan 8.190 nan 0.000 0.429 296 P HA 0.511 nan 4.420 nan 0.000 0.286 296 P C -0.410 176.785 177.300 -0.176 0.000 1.261 296 P CA -0.487 62.555 63.100 -0.097 0.000 0.821 296 P CB 1.725 33.373 31.700 -0.087 0.000 1.013 297 I N 2.305 122.786 120.570 -0.149 0.000 2.634 297 I HA 0.115 4.285 4.170 0.000 0.000 0.284 297 I C 0.561 176.482 176.117 -0.327 0.000 1.124 297 I CA -0.224 60.962 61.300 -0.191 0.000 1.417 297 I CB 0.982 38.931 38.000 -0.084 0.000 1.396 297 I HN 0.172 nan 8.210 nan 0.000 0.571 298 V N 3.034 122.670 119.914 -0.463 0.000 2.525 298 V HA 0.982 5.102 4.120 0.000 0.000 0.299 298 V C -0.022 175.841 176.094 -0.385 0.000 1.034 298 V CA -0.210 61.616 62.300 -0.791 0.000 0.863 298 V CB 0.732 31.534 31.823 -1.702 0.000 0.999 298 V HN 1.147 nan 8.190 nan 0.000 0.423 299 G N 3.942 112.661 108.800 -0.134 0.000 2.756 299 G HA2 -0.124 3.836 3.960 0.000 0.000 0.678 299 G HA3 -0.124 3.836 3.960 0.000 0.000 0.678 299 G C -0.395 174.533 174.900 0.047 0.000 1.349 299 G CA -0.465 44.667 45.100 0.053 0.000 0.847 299 G HN 1.128 nan 8.290 nan 0.000 0.548 300 R N -0.992 119.571 120.500 0.106 0.000 2.679 300 R HA 0.340 4.680 4.340 0.000 0.000 0.268 300 R C 0.621 177.007 176.300 0.143 0.000 1.044 300 R CA -0.346 55.843 56.100 0.148 0.000 1.105 300 R CB 0.596 31.033 30.300 0.227 0.000 0.989 300 R HN 0.416 nan 8.270 nan 0.000 0.447 301 V N 2.908 122.931 119.914 0.181 0.000 2.555 301 V HA 0.227 4.347 4.120 0.000 0.000 0.286 301 V C 0.640 176.907 176.094 0.289 0.000 1.044 301 V CA 0.079 62.496 62.300 0.195 0.000 1.026 301 V CB 1.049 33.045 31.823 0.288 0.000 0.981 301 V HN 0.923 nan 8.190 nan 0.000 0.480 302 A N 4.818 127.739 122.820 0.168 0.000 2.326 302 A HA 0.600 4.920 4.320 0.000 0.000 0.303 302 A C 1.118 178.491 177.584 -0.352 0.000 1.164 302 A CA -0.494 51.633 52.037 0.149 0.000 0.929 302 A CB 0.779 19.886 19.000 0.178 0.000 1.363 302 A HN 0.854 nan 8.150 nan 0.000 0.498 303 M N -0.709 118.489 119.600 -0.671 0.000 2.117 303 M HA -0.139 4.341 4.480 0.000 0.000 0.262 303 M C 0.176 176.167 176.300 -0.516 0.000 1.065 303 M CA 2.371 56.999 55.300 -1.119 0.000 1.114 303 M CB -0.107 32.148 32.600 -0.576 0.000 1.361 303 M HN 0.745 nan 8.290 nan 0.000 0.408 304 D N -1.212 119.028 120.400 -0.266 0.000 2.498 304 D HA 0.238 4.878 4.640 0.000 0.000 0.223 304 D C 0.204 176.424 176.300 -0.133 0.000 1.125 304 D CA 0.316 54.217 54.000 -0.166 0.000 0.835 304 D CB 0.754 41.486 40.800 -0.112 0.000 1.086 304 D HN 0.370 nan 8.370 nan 0.000 0.510 305 M N 0.734 120.260 119.600 -0.124 0.000 2.619 305 M HA 0.514 4.994 4.480 0.000 0.000 0.297 305 M C -1.182 175.050 176.300 -0.114 0.000 1.229 305 M CA -0.620 54.611 55.300 -0.114 0.000 0.860 305 M CB 3.459 36.001 32.600 -0.097 0.000 1.741 305 M HN -0.308 nan 8.290 nan 0.000 0.462 306 I N 0.590 121.074 120.570 -0.142 0.000 2.569 306 I HA 0.400 4.570 4.170 0.000 0.000 0.290 306 I C -1.230 174.788 176.117 -0.165 0.000 1.088 306 I CA -0.628 60.578 61.300 -0.156 0.000 1.047 306 I CB 2.297 40.153 38.000 -0.240 0.000 1.237 306 I HN 0.681 nan 8.210 nan 0.000 0.421 307 C N 5.788 124.987 119.300 -0.169 0.000 2.358 307 C HA 0.762 5.222 4.460 0.000 0.000 0.342 307 C C 0.180 175.025 174.990 -0.242 0.000 1.234 307 C CA -0.535 58.364 59.018 -0.198 0.000 1.969 307 C CB 1.077 28.691 27.740 -0.211 0.000 2.346 307 C HN 0.536 nan 8.230 nan 0.000 0.525 308 V N 0.052 119.825 119.914 -0.234 0.000 3.040 308 V HA 0.658 4.778 4.120 0.000 0.000 0.312 308 V C -0.999 174.946 176.094 -0.249 0.000 1.115 308 V CA -0.485 61.669 62.300 -0.243 0.000 0.998 308 V CB 1.976 33.696 31.823 -0.172 0.000 1.042 308 V HN 0.727 nan 8.190 nan 0.000 0.433 309 D N 1.570 121.816 120.400 -0.256 0.000 2.317 309 D HA 0.485 5.125 4.640 0.000 0.000 0.234 309 D C 0.563 176.810 176.300 -0.089 0.000 1.112 309 D CA -0.167 53.724 54.000 -0.182 0.000 0.840 309 D CB 1.603 42.293 40.800 -0.184 0.000 1.078 309 D HN 0.633 nan 8.370 nan 0.000 0.486 310 L N 2.541 123.731 121.223 -0.055 0.000 2.408 310 L HA 0.375 4.715 4.340 0.000 0.000 0.215 310 L C 1.256 178.124 176.870 -0.003 0.000 1.081 310 L CA 0.296 55.117 54.840 -0.032 0.000 0.840 310 L CB -0.121 41.918 42.059 -0.033 0.000 1.002 310 L HN 0.631 nan 8.230 nan 0.000 0.468 311 G N -0.178 108.633 108.800 0.018 0.000 2.525 311 G HA2 -0.095 3.865 3.960 0.000 0.000 0.685 311 G HA3 -0.095 3.865 3.960 0.000 0.000 0.685 311 G C -2.452 172.471 174.900 0.038 0.000 1.285 311 G CA -0.433 44.687 45.100 0.034 0.000 0.849 311 G HN -0.162 nan 8.290 nan 0.000 0.653 312 P HA -0.120 nan 4.420 nan 0.000 0.218 312 P C 0.862 178.179 177.300 0.028 0.000 1.146 312 P CA 1.520 64.645 63.100 0.042 0.000 0.813 312 P CB 0.344 32.068 31.700 0.040 0.000 0.778 313 Q N -1.256 118.557 119.800 0.021 0.000 2.115 313 Q HA 0.439 4.779 4.340 0.000 0.000 0.249 313 Q C -0.318 175.687 176.000 0.009 0.000 0.830 313 Q CA -0.405 55.407 55.803 0.014 0.000 1.104 313 Q CB 0.284 29.029 28.738 0.012 0.000 1.207 313 Q HN 0.074 nan 8.270 nan 0.000 0.464 314 A N 0.421 123.246 122.820 0.008 0.000 2.488 314 A HA 0.064 4.385 4.320 0.000 0.000 0.249 314 A C 0.482 178.065 177.584 -0.002 0.000 1.083 314 A CA 0.137 52.175 52.037 0.002 0.000 0.768 314 A CB 0.368 19.367 19.000 -0.002 0.000 1.017 314 A HN 0.440 nan 8.150 nan 0.000 0.496 315 Q N 0.900 120.697 119.800 -0.005 0.000 2.329 315 Q HA 0.007 4.347 4.340 0.000 0.000 0.208 315 Q C -0.537 175.456 176.000 -0.011 0.000 0.934 315 Q CA 0.101 55.900 55.803 -0.007 0.000 0.951 315 Q CB 0.117 28.852 28.738 -0.005 0.000 1.017 315 Q HN 0.736 nan 8.270 nan 0.000 0.490 316 D N 1.403 121.794 120.400 -0.015 0.000 2.304 316 D HA 0.173 4.813 4.640 0.000 0.000 0.247 316 D C 0.062 176.349 176.300 -0.022 0.000 1.089 316 D CA 0.364 54.351 54.000 -0.022 0.000 0.910 316 D CB 1.118 41.901 40.800 -0.028 0.000 1.199 316 D HN -0.074 nan 8.370 nan 0.000 0.426 317 K N 0.193 120.578 120.400 -0.025 0.000 2.395 317 K HA 0.568 4.889 4.320 0.000 0.000 0.247 317 K C -0.655 175.927 176.600 -0.031 0.000 0.973 317 K CA -0.957 55.316 56.287 -0.024 0.000 0.828 317 K CB 2.175 34.663 32.500 -0.020 0.000 1.272 317 K HN 0.425 nan 8.250 nan 0.000 0.439 318 A N 0.072 122.874 122.820 -0.030 0.000 2.540 318 A HA 0.412 4.732 4.320 0.000 0.000 0.239 318 A C 1.150 178.713 177.584 -0.034 0.000 1.061 318 A CA 1.384 53.400 52.037 -0.036 0.000 0.758 318 A CB -0.684 18.296 19.000 -0.033 0.000 0.991 318 A HN 0.973 nan 8.150 nan 0.000 0.502 319 G N 1.722 110.498 108.800 -0.040 0.000 2.232 319 G HA2 -0.173 3.787 3.960 0.000 0.000 0.226 319 G HA3 -0.173 3.787 3.960 0.000 0.000 0.226 319 G C -0.054 174.822 174.900 -0.039 0.000 0.996 319 G CA 0.231 45.309 45.100 -0.037 0.000 0.626 319 G HN 0.810 nan 8.290 nan 0.000 0.509 320 D N 2.750 123.126 120.400 -0.040 0.000 2.372 320 D HA 0.428 5.068 4.640 0.000 0.000 0.243 320 D C -1.785 174.486 176.300 -0.048 0.000 1.121 320 D CA -0.894 53.082 54.000 -0.040 0.000 0.898 320 D CB 1.058 41.835 40.800 -0.037 0.000 1.202 320 D HN 0.232 nan 8.370 nan 0.000 0.428 321 P HA 0.044 nan 4.420 nan 0.000 0.271 321 P C -0.667 176.598 177.300 -0.059 0.000 1.216 321 P CA -0.164 62.905 63.100 -0.052 0.000 0.771 321 P CB 0.792 32.466 31.700 -0.042 0.000 0.864 322 V N 5.209 125.078 119.914 -0.075 0.000 2.656 322 V HA 0.411 4.531 4.120 0.000 0.000 0.307 322 V C 0.361 176.398 176.094 -0.094 0.000 1.051 322 V CA -0.653 61.595 62.300 -0.086 0.000 0.893 322 V CB 2.090 33.847 31.823 -0.111 0.000 0.999 322 V HN 0.400 nan 8.190 nan 0.000 0.426 323 I N 5.175 125.699 120.570 -0.076 0.000 2.382 323 I HA 0.255 4.425 4.170 0.000 0.000 0.285 323 I C 0.490 176.575 176.117 -0.054 0.000 1.007 323 I CA -0.495 60.763 61.300 -0.070 0.000 1.142 323 I CB 1.799 39.784 38.000 -0.025 0.000 1.289 323 I HN 0.456 nan 8.210 nan 0.000 0.453 324 L N 5.613 126.765 121.223 -0.118 0.000 2.131 324 L HA 0.052 4.393 4.340 0.000 0.000 0.206 324 L C -0.039 176.965 176.870 0.223 0.000 1.087 324 L CA 1.416 56.236 54.840 -0.034 0.000 0.767 324 L CB -0.827 41.105 42.059 -0.211 0.000 0.917 324 L HN 0.782 nan 8.230 nan 0.000 0.441 325 W N -2.640 118.700 121.300 0.067 0.000 3.700 325 W HA 0.549 5.209 4.660 0.000 0.000 0.279 325 W C -0.332 176.205 176.519 0.030 0.000 1.270 325 W CA -0.491 56.885 57.345 0.052 0.000 1.216 325 W CB 0.031 29.527 29.460 0.060 0.000 1.292 325 W HN 0.100 nan 8.180 nan 0.000 0.557 326 G N 0.596 109.581 108.800 0.308 0.000 2.553 326 G HA2 0.087 4.047 3.960 0.000 0.000 0.106 326 G HA3 0.087 4.047 3.960 0.000 0.000 0.106 326 G C -1.148 173.828 174.900 0.127 0.000 1.126 326 G CA -0.444 44.776 45.100 0.198 0.000 1.075 326 G HN 0.868 nan 8.290 nan 0.000 0.472 327 E N 1.301 121.547 120.200 0.076 0.000 2.406 327 E HA 0.395 4.745 4.350 0.000 0.000 0.258 327 E C 1.213 177.841 176.600 0.048 0.000 1.043 327 E CA 1.135 57.567 56.400 0.052 0.000 0.929 327 E CB -0.258 29.460 29.700 0.031 0.000 0.969 327 E HN 2.039 nan 8.360 nan 0.000 0.462 328 G N 3.757 112.585 108.800 0.047 0.000 2.175 328 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 328 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 328 G C -0.185 174.747 174.900 0.055 0.000 0.982 328 G CA 0.177 45.301 45.100 0.040 0.000 0.641 328 G HN 0.560 nan 8.290 nan 0.000 0.527 329 L N 1.006 122.278 121.223 0.082 0.000 2.564 329 L HA 0.554 4.894 4.340 0.000 0.000 0.259 329 L C -2.541 174.412 176.870 0.139 0.000 1.101 329 L CA -1.775 53.128 54.840 0.106 0.000 0.900 329 L CB 1.451 43.586 42.059 0.127 0.000 1.110 329 L HN -0.114 nan 8.230 nan 0.000 0.468 330 P HA 0.040 nan 4.420 nan 0.000 0.266 330 P C 1.017 178.318 177.300 0.001 0.000 1.195 330 P CA 0.136 63.269 63.100 0.056 0.000 0.768 330 P CB 1.135 32.852 31.700 0.028 0.000 0.838 331 V N 3.049 122.886 119.914 -0.128 0.000 2.594 331 V HA -0.255 3.865 4.120 0.000 0.000 0.253 331 V C 1.610 177.536 176.094 -0.280 0.000 1.069 331 V CA 2.079 64.113 62.300 -0.445 0.000 1.082 331 V CB -0.889 30.398 31.823 -0.892 0.000 0.680 331 V HN 0.504 nan 8.190 nan 0.000 0.469 332 E N 0.069 120.183 120.200 -0.143 0.000 2.153 332 E HA -0.229 4.121 4.350 0.000 0.000 0.194 332 E C 2.268 178.837 176.600 -0.051 0.000 0.988 332 E CA 1.339 57.690 56.400 -0.081 0.000 0.811 332 E CB -0.337 29.349 29.700 -0.024 0.000 0.746 332 E HN 0.484 nan 8.360 nan 0.000 0.466 333 R N 0.926 121.408 120.500 -0.030 0.000 2.075 333 R HA -0.059 4.281 4.340 0.000 0.000 0.232 333 R C 1.718 178.018 176.300 -0.000 0.000 1.126 333 R CA 1.257 57.357 56.100 0.000 0.000 0.963 333 R CB -0.472 29.843 30.300 0.025 0.000 0.858 333 R HN 0.132 nan 8.270 nan 0.000 0.435 334 I N 0.899 121.460 120.570 -0.015 0.000 2.546 334 I HA -0.030 4.140 4.170 0.000 0.000 0.255 334 I C 2.162 178.240 176.117 -0.064 0.000 1.163 334 I CA 1.177 62.476 61.300 -0.002 0.000 1.457 334 I CB -1.624 36.395 38.000 0.032 0.000 1.092 334 I HN 0.259 nan 8.210 nan 0.000 0.434 335 A N 0.748 123.501 122.820 -0.110 0.000 1.858 335 A HA -0.234 4.086 4.320 0.000 0.000 0.216 335 A C 2.403 179.962 177.584 -0.042 0.000 1.190 335 A CA 1.770 53.748 52.037 -0.098 0.000 0.617 335 A CB -0.678 18.266 19.000 -0.095 0.000 0.827 335 A HN 0.480 nan 8.150 nan 0.000 0.443 336 E N -0.829 119.357 120.200 -0.023 0.000 2.058 336 E HA -0.216 4.134 4.350 0.000 0.000 0.194 336 E C 2.028 178.631 176.600 0.005 0.000 0.997 336 E CA 1.596 57.994 56.400 -0.003 0.000 0.801 336 E CB -0.200 29.503 29.700 0.004 0.000 0.746 336 E HN 0.462 nan 8.360 nan 0.000 0.450 337 M N 0.582 120.189 119.600 0.012 0.000 2.159 337 M HA -0.109 4.371 4.480 0.000 0.000 0.263 337 M C 2.503 178.818 176.300 0.025 0.000 1.063 337 M CA 2.017 57.333 55.300 0.026 0.000 1.110 337 M CB -1.172 31.454 32.600 0.043 0.000 1.374 337 M HN 0.273 nan 8.290 nan 0.000 0.411 338 T N -3.396 111.164 114.554 0.011 0.000 3.065 338 T HA 0.123 4.474 4.350 0.000 0.000 0.252 338 T C 0.817 175.514 174.700 -0.006 0.000 1.099 338 T CA 0.091 62.194 62.100 0.005 0.000 1.063 338 T CB 0.076 68.933 68.868 -0.018 0.000 0.948 338 T HN 0.427 nan 8.240 nan 0.000 0.506 339 K N 0.042 120.436 120.400 -0.010 0.000 3.230 339 K HA -0.102 4.218 4.320 0.000 0.000 0.285 339 K C -0.718 175.870 176.600 -0.020 0.000 1.196 339 K CA 0.205 56.486 56.287 -0.009 0.000 0.838 339 K CB -2.293 30.206 32.500 -0.001 0.000 1.262 339 K HN 0.380 nan 8.250 nan 0.000 0.492 340 V N 1.160 121.052 119.914 -0.037 0.000 2.435 340 V HA 0.220 4.340 4.120 0.000 0.000 0.290 340 V C 0.683 176.750 176.094 -0.045 0.000 1.030 340 V CA -0.589 61.682 62.300 -0.048 0.000 0.881 340 V CB 1.794 33.572 31.823 -0.076 0.000 0.983 340 V HN 0.305 nan 8.190 nan 0.000 0.445 341 S N 3.570 119.259 115.700 -0.017 0.000 2.549 341 S HA 0.240 4.710 4.470 0.000 0.000 0.286 341 S C 1.486 176.093 174.600 0.012 0.000 1.314 341 S CA 0.127 58.345 58.200 0.029 0.000 1.062 341 S CB 1.092 64.331 63.200 0.066 0.000 0.865 341 S HN 1.039 nan 8.310 nan 0.000 0.498 342 A N 5.088 127.914 122.820 0.010 0.000 1.978 342 A HA -0.065 4.255 4.320 0.000 0.000 0.220 342 A C 1.625 179.175 177.584 -0.057 0.000 1.170 342 A CA 1.607 53.583 52.037 -0.102 0.000 0.636 342 A CB -0.989 17.939 19.000 -0.119 0.000 0.810 342 A HN 0.966 nan 8.150 nan 0.000 0.448 343 Y N -0.395 119.877 120.300 -0.046 0.000 2.128 343 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 343 Y C 2.524 178.368 175.900 -0.092 0.000 1.154 343 Y CA 1.968 60.048 58.100 -0.034 0.000 1.149 343 Y CB -0.296 38.142 38.460 -0.037 0.000 0.976 343 Y HN 0.516 nan 8.280 nan 0.000 0.505 344 E N 0.134 120.384 120.200 0.084 0.000 2.107 344 E HA -0.158 4.192 4.350 0.000 0.000 0.191 344 E C 2.099 178.683 176.600 -0.026 0.000 0.982 344 E CA 0.740 57.142 56.400 0.003 0.000 0.809 344 E CB -0.231 29.462 29.700 -0.013 0.000 0.756 344 E HN 0.429 nan 8.360 nan 0.000 0.459 345 L N 1.280 122.450 121.223 -0.088 0.000 1.989 345 L HA -0.222 4.118 4.340 0.000 0.000 0.211 345 L C 2.760 179.611 176.870 -0.032 0.000 1.071 345 L CA 1.675 56.417 54.840 -0.164 0.000 0.749 345 L CB -0.661 41.099 42.059 -0.497 0.000 0.890 345 L HN 0.393 nan 8.230 nan 0.000 0.431 346 I N -4.074 116.450 120.570 -0.078 0.000 2.546 346 I HA -0.130 4.040 4.170 0.000 0.000 0.255 346 I C 2.079 178.226 176.117 0.050 0.000 1.163 346 I CA 1.285 62.624 61.300 0.065 0.000 1.457 346 I CB -0.555 37.469 38.000 0.039 0.000 1.092 346 I HN 0.090 nan 8.210 nan 0.000 0.434 347 T N 0.568 115.129 114.554 0.011 0.000 2.939 347 T HA 0.023 4.373 4.350 0.000 0.000 0.254 347 T C 1.443 176.141 174.700 -0.003 0.000 1.041 347 T CA 0.428 62.514 62.100 -0.023 0.000 1.142 347 T CB -0.161 68.641 68.868 -0.111 0.000 0.874 347 T HN 0.264 nan 8.240 nan 0.000 0.452 348 R N 1.778 122.285 120.500 0.012 0.000 4.496 348 R HA 0.306 4.647 4.340 0.000 0.000 0.211 348 R C -0.872 175.458 176.300 0.052 0.000 1.738 348 R CA -0.087 56.025 56.100 0.021 0.000 1.528 348 R CB -0.935 29.370 30.300 0.009 0.000 1.414 348 R HN 0.314 nan 8.270 nan 0.000 0.812 349 L N 0.796 122.049 121.223 0.050 0.000 2.334 349 L HA 0.457 4.797 4.340 0.000 0.000 0.272 349 L C 0.857 177.749 176.870 0.035 0.000 1.020 349 L CA -0.970 53.903 54.840 0.054 0.000 0.812 349 L CB 1.920 44.004 42.059 0.042 0.000 1.264 349 L HN 0.349 nan 8.230 nan 0.000 0.439 350 T N -2.795 111.780 114.554 0.035 0.000 2.849 350 T HA 0.138 4.488 4.350 0.000 0.000 0.276 350 T C 1.066 175.775 174.700 0.014 0.000 0.971 350 T CA -0.094 62.022 62.100 0.027 0.000 0.949 350 T CB 1.301 70.189 68.868 0.034 0.000 1.093 350 T HN 0.662 nan 8.240 nan 0.000 0.545 351 S N -0.902 114.806 115.700 0.014 0.000 2.607 351 S HA -0.008 4.462 4.470 0.000 0.000 0.224 351 S C 1.841 176.443 174.600 0.002 0.000 0.969 351 S CA -0.004 58.202 58.200 0.010 0.000 0.927 351 S CB -0.560 62.648 63.200 0.013 0.000 0.772 351 S HN 0.762 nan 8.310 nan 0.000 0.533 352 R N 1.728 122.227 120.500 -0.002 0.000 2.148 352 R HA 0.035 4.375 4.340 0.000 0.000 0.223 352 R C 0.806 177.092 176.300 -0.024 0.000 1.088 352 R CA 0.867 56.959 56.100 -0.013 0.000 0.985 352 R CB -0.405 29.886 30.300 -0.016 0.000 0.880 352 R HN 0.496 nan 8.270 nan 0.000 0.451 353 V N 0.240 120.137 119.914 -0.028 0.000 2.637 353 V HA 0.439 4.560 4.120 0.000 0.000 0.296 353 V C 0.061 176.132 176.094 -0.039 0.000 1.046 353 V CA -0.644 61.628 62.300 -0.046 0.000 1.066 353 V CB 0.968 32.752 31.823 -0.064 0.000 0.968 353 V HN 0.216 nan 8.190 nan 0.000 0.483 354 A N 7.541 130.333 122.820 -0.047 0.000 2.354 354 A HA 0.713 5.033 4.320 0.000 0.000 0.269 354 A C 0.125 177.679 177.584 -0.050 0.000 1.109 354 A CA -0.706 51.310 52.037 -0.035 0.000 0.800 354 A CB 0.385 19.364 19.000 -0.035 0.000 1.045 354 A HN 0.915 nan 8.150 nan 0.000 0.489 355 M N 2.139 121.726 119.600 -0.021 0.000 2.238 355 M HA 0.419 4.899 4.480 0.000 0.000 0.350 355 M C -0.156 176.106 176.300 -0.064 0.000 1.138 355 M CA 0.005 55.272 55.300 -0.054 0.000 1.040 355 M CB 1.021 33.660 32.600 0.065 0.000 1.639 355 M HN 0.777 nan 8.290 nan 0.000 0.451 356 K N 2.784 123.039 120.400 -0.242 0.000 2.427 356 K HA 0.545 4.865 4.320 0.000 0.000 0.252 356 K C -2.084 174.254 176.600 -0.436 0.000 0.931 356 K CA -0.457 55.727 56.287 -0.171 0.000 0.793 356 K CB 1.938 34.379 32.500 -0.098 0.000 1.211 356 K HN 0.555 nan 8.250 nan 0.000 0.426 357 Y N 2.657 122.972 120.300 0.024 0.000 2.341 357 Y HA 0.375 4.925 4.550 0.000 0.000 0.338 357 Y C 0.019 175.937 175.900 0.030 0.000 0.965 357 Y CA -0.856 57.265 58.100 0.035 0.000 1.108 357 Y CB 1.954 40.437 38.460 0.038 0.000 1.180 357 Y HN 0.301 nan 8.280 nan 0.000 0.458 358 V N -0.744 119.246 119.914 0.127 0.000 3.046 358 V HA 0.652 4.772 4.120 0.000 0.000 0.316 358 V C -0.709 175.440 176.094 0.093 0.000 1.104 358 V CA -0.773 61.581 62.300 0.089 0.000 1.006 358 V CB 2.313 34.161 31.823 0.042 0.000 1.058 358 V HN 0.645 nan 8.190 nan 0.000 0.440 359 D N 0.000 120.441 120.400 0.068 0.000 6.856 359 D HA 0.000 4.640 4.640 0.000 0.000 0.175 359 D CA 0.000 54.034 54.000 0.057 0.000 0.868 359 D CB 0.000 40.832 40.800 0.054 0.000 0.688 359 D HN 0.000 nan 8.370 nan 0.000 0.683