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 3b8v_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 KDRSTGADFG 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 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 2 Q N 0.361 120.133 119.800 -0.046 0.000 2.101 2 Q HA 0.681 5.021 4.340 0.000 0.000 0.236 2 Q C 0.400 176.363 176.000 -0.062 0.000 0.772 2 Q CA 0.349 56.123 55.803 -0.049 0.000 0.944 2 Q CB 1.752 30.465 28.738 -0.042 0.000 1.171 2 Q HN 0.885 nan 8.270 nan 0.000 0.463 3 A N 1.135 123.916 122.820 -0.065 0.000 3.444 3 A HA 0.805 5.125 4.320 0.000 0.000 0.189 3 A C -0.311 177.219 177.584 -0.090 0.000 1.542 3 A CA -0.143 51.848 52.037 -0.077 0.000 0.867 3 A CB -0.394 18.565 19.000 -0.068 0.000 1.712 3 A HN 0.198 nan 8.150 nan 0.000 0.556 4 A N 0.128 122.891 122.820 -0.096 0.000 2.550 4 A HA 0.461 4.781 4.320 0.000 0.000 0.263 4 A C 0.149 177.670 177.584 -0.105 0.000 1.065 4 A CA 1.203 53.174 52.037 -0.110 0.000 0.786 4 A CB -1.230 17.713 19.000 -0.095 0.000 0.985 4 A HN 0.779 nan 8.150 nan 0.000 0.518 5 T N 2.021 116.497 114.554 -0.130 0.000 2.956 5 T HA 0.458 4.808 4.350 0.000 0.000 0.312 5 T C -0.812 173.790 174.700 -0.163 0.000 1.151 5 T CA -0.469 61.555 62.100 -0.127 0.000 1.024 5 T CB 1.674 70.478 68.868 -0.108 0.000 1.140 5 T HN 0.441 nan 8.240 nan 0.000 0.473 6 V N 3.154 122.970 119.914 -0.163 0.000 2.384 6 V HA 0.470 4.590 4.120 0.000 0.000 0.287 6 V C -0.287 175.688 176.094 -0.200 0.000 1.020 6 V CA -0.590 61.599 62.300 -0.185 0.000 0.850 6 V CB 1.659 33.376 31.823 -0.177 0.000 0.987 6 V HN 0.740 nan 8.190 nan 0.000 0.436 7 V N 6.606 126.423 119.914 -0.162 0.000 2.370 7 V HA 0.462 4.582 4.120 0.000 0.000 0.279 7 V C -0.104 175.917 176.094 -0.122 0.000 1.029 7 V CA -0.517 61.691 62.300 -0.153 0.000 0.870 7 V CB 1.559 33.330 31.823 -0.088 0.000 0.984 7 V HN 0.555 nan 8.190 nan 0.000 0.451 8 I N 4.330 124.779 120.570 -0.203 0.000 2.339 8 I HA 0.344 4.514 4.170 0.000 0.000 0.290 8 I C 0.176 176.338 176.117 0.074 0.000 0.994 8 I CA -0.498 60.774 61.300 -0.047 0.000 1.191 8 I CB 1.445 39.359 38.000 -0.143 0.000 1.343 8 I HN 0.526 nan 8.210 nan 0.000 0.458 9 N N 6.282 125.058 118.700 0.128 0.000 2.415 9 N HA 0.182 4.922 4.740 0.000 0.000 0.246 9 N C 1.049 176.651 175.510 0.153 0.000 1.078 9 N CA -0.067 53.056 53.050 0.122 0.000 0.942 9 N CB 0.895 39.440 38.487 0.097 0.000 1.140 9 N HN 0.434 nan 8.380 nan 0.000 0.501 10 R N 1.961 122.559 120.500 0.163 0.000 2.148 10 R HA -0.045 4.295 4.340 0.000 0.000 0.227 10 R C 1.754 178.119 176.300 0.109 0.000 1.103 10 R CA 0.850 57.044 56.100 0.156 0.000 0.983 10 R CB 0.219 30.607 30.300 0.146 0.000 0.874 10 R HN 0.525 nan 8.270 nan 0.000 0.451 11 R N 0.384 120.940 120.500 0.094 0.000 2.140 11 R HA 0.069 4.409 4.340 0.000 0.000 0.213 11 R C 1.904 178.258 176.300 0.090 0.000 1.059 11 R CA 0.936 57.083 56.100 0.080 0.000 1.000 11 R CB 0.032 30.369 30.300 0.063 0.000 0.910 11 R HN 0.121 nan 8.270 nan 0.000 0.455 12 A N 1.484 124.353 122.820 0.082 0.000 1.969 12 A HA -0.117 4.203 4.320 0.000 0.000 0.218 12 A C 1.956 179.603 177.584 0.105 0.000 1.169 12 A CA 0.786 52.874 52.037 0.085 0.000 0.635 12 A CB -0.391 18.649 19.000 0.067 0.000 0.810 12 A HN 0.314 nan 8.150 nan 0.000 0.445 13 L N 0.050 121.322 121.223 0.082 0.000 2.017 13 L HA -0.115 4.225 4.340 0.000 0.000 0.208 13 L C 2.526 179.406 176.870 0.016 0.000 1.073 13 L CA 1.866 56.724 54.840 0.030 0.000 0.745 13 L CB -0.722 41.372 42.059 0.059 0.000 0.894 13 L HN 0.364 nan 8.230 nan 0.000 0.432 14 R N -1.808 118.721 120.500 0.049 0.000 2.096 14 R HA -0.214 4.127 4.340 0.000 0.000 0.235 14 R C 2.253 178.568 176.300 0.024 0.000 1.127 14 R CA 1.426 57.544 56.100 0.030 0.000 0.968 14 R CB -0.742 29.584 30.300 0.044 0.000 0.861 14 R HN 0.525 nan 8.270 nan 0.000 0.440 15 H N 1.329 120.392 119.070 -0.013 0.000 2.352 15 H HA -0.075 4.481 4.556 0.000 0.000 0.299 15 H C 1.661 176.972 175.328 -0.029 0.000 1.097 15 H CA 1.978 58.018 56.048 -0.013 0.000 1.311 15 H CB 0.004 29.766 29.762 -0.001 0.000 1.377 15 H HN 0.107 nan 8.280 nan 0.000 0.504 16 N N 0.444 119.147 118.700 0.005 0.000 2.188 16 N HA -0.134 4.606 4.740 0.000 0.000 0.184 16 N C 2.161 177.584 175.510 -0.145 0.000 1.018 16 N CA 0.999 54.009 53.050 -0.067 0.000 0.858 16 N CB -0.398 38.064 38.487 -0.040 0.000 0.989 16 N HN 0.405 nan 8.380 nan 0.000 0.426 17 L N 0.684 121.825 121.223 -0.136 0.000 2.017 17 L HA -0.192 4.149 4.340 0.000 0.000 0.208 17 L C 2.261 179.044 176.870 -0.146 0.000 1.073 17 L CA 1.497 56.253 54.840 -0.141 0.000 0.745 17 L CB -0.149 41.840 42.059 -0.116 0.000 0.894 17 L HN 0.108 nan 8.230 nan 0.000 0.432 18 Q N 0.241 119.949 119.800 -0.153 0.000 2.124 18 Q HA -0.257 4.083 4.340 0.000 0.000 0.202 18 Q C 2.131 178.015 176.000 -0.194 0.000 0.977 18 Q CA 1.704 57.411 55.803 -0.159 0.000 0.850 18 Q CB -0.223 28.427 28.738 -0.147 0.000 0.901 18 Q HN 0.277 nan 8.270 nan 0.000 0.429 19 R N -0.477 119.859 120.500 -0.273 0.000 2.115 19 R HA 0.024 4.364 4.340 0.000 0.000 0.230 19 R C 1.882 178.101 176.300 -0.135 0.000 1.111 19 R CA 1.123 57.082 56.100 -0.234 0.000 0.976 19 R CB -0.483 29.634 30.300 -0.305 0.000 0.870 19 R HN 0.373 nan 8.270 nan 0.000 0.445 20 L N -0.089 121.051 121.223 -0.139 0.000 2.217 20 L HA 0.020 4.360 4.340 0.000 0.000 0.211 20 L C 2.241 179.031 176.870 -0.133 0.000 1.107 20 L CA 1.033 55.796 54.840 -0.128 0.000 0.783 20 L CB -0.216 41.756 42.059 -0.145 0.000 0.919 20 L HN 0.158 nan 8.230 nan 0.000 0.442 21 R N -0.083 120.339 120.500 -0.130 0.000 2.189 21 R HA -0.103 4.237 4.340 0.000 0.000 0.218 21 R C 1.799 178.043 176.300 -0.094 0.000 1.074 21 R CA 0.828 56.856 56.100 -0.121 0.000 0.991 21 R CB -0.108 30.123 30.300 -0.115 0.000 0.883 21 R HN 0.471 nan 8.270 nan 0.000 0.457 22 E N 0.596 120.746 120.200 -0.083 0.000 2.216 22 E HA -0.045 4.305 4.350 0.000 0.000 0.192 22 E C 1.799 178.382 176.600 -0.028 0.000 0.988 22 E CA 0.619 56.987 56.400 -0.053 0.000 0.834 22 E CB 0.169 29.837 29.700 -0.053 0.000 0.772 22 E HN 0.283 nan 8.360 nan 0.000 0.479 23 L N -0.149 121.052 121.223 -0.036 0.000 2.270 23 L HA 0.110 4.450 4.340 0.000 0.000 0.210 23 L C 1.215 178.096 176.870 0.019 0.000 1.104 23 L CA 0.250 55.093 54.840 0.005 0.000 0.804 23 L CB 0.254 42.312 42.059 -0.002 0.000 0.937 23 L HN -0.035 nan 8.230 nan 0.000 0.450 24 A N -0.069 122.686 122.820 -0.108 0.000 3.248 24 A HA 0.365 4.685 4.320 0.000 0.000 0.315 24 A C -1.667 175.861 177.584 -0.093 0.000 0.974 24 A CA -0.886 51.025 52.037 -0.209 0.000 0.939 24 A CB -0.168 18.503 19.000 -0.548 0.000 1.061 24 A HN -0.041 nan 8.150 nan 0.000 0.481 25 P HA -0.127 nan 4.420 nan 0.000 0.223 25 P C 0.866 178.146 177.300 -0.033 0.000 1.144 25 P CA 1.710 64.791 63.100 -0.031 0.000 0.783 25 P CB 0.316 32.011 31.700 -0.008 0.000 0.771 26 A N -1.176 121.640 122.820 -0.007 0.000 2.535 26 A HA 0.391 4.711 4.320 0.000 0.000 0.273 26 A C 0.503 178.064 177.584 -0.038 0.000 1.267 26 A CA -0.062 51.968 52.037 -0.011 0.000 0.940 26 A CB 0.086 19.103 19.000 0.029 0.000 1.101 26 A HN 0.077 nan 8.150 nan 0.000 0.521 27 S N 0.294 115.939 115.700 -0.091 0.000 2.526 27 S HA 0.443 4.913 4.470 0.000 0.000 0.293 27 S C -0.349 174.072 174.600 -0.297 0.000 1.092 27 S CA -0.764 57.344 58.200 -0.153 0.000 0.980 27 S CB 1.696 64.844 63.200 -0.086 0.000 1.048 27 S HN 0.435 nan 8.310 nan 0.000 0.483 28 K N 0.946 121.000 120.400 -0.577 0.000 2.138 28 K HA 0.405 4.725 4.320 0.000 0.000 0.251 28 K C -0.678 175.654 176.600 -0.446 0.000 1.015 28 K CA -0.517 55.303 56.287 -0.779 0.000 0.917 28 K CB 0.352 31.798 32.500 -1.757 0.000 1.021 28 K HN 0.353 nan 8.250 nan 0.000 0.485 29 M N 1.560 120.989 119.600 -0.285 0.000 2.205 29 M HA 0.179 4.660 4.480 0.000 0.000 0.344 29 M C -1.335 175.015 176.300 0.083 0.000 1.085 29 M CA -0.497 54.755 55.300 -0.080 0.000 1.001 29 M CB 1.732 34.248 32.600 -0.140 0.000 1.626 29 M HN 0.186 nan 8.290 nan 0.000 0.442 30 V N 4.659 124.643 119.914 0.118 0.000 2.259 30 V HA 0.549 4.669 4.120 0.000 0.000 0.267 30 V C 0.130 176.204 176.094 -0.033 0.000 1.051 30 V CA -1.077 61.261 62.300 0.063 0.000 0.830 30 V CB 0.491 32.331 31.823 0.029 0.000 1.080 30 V HN 0.941 nan 8.190 nan 0.000 0.467 31 A N 5.170 127.926 122.820 -0.106 0.000 2.476 31 A HA 0.430 4.750 4.320 0.000 0.000 0.275 31 A C 0.110 177.753 177.584 0.098 0.000 1.133 31 A CA -0.009 52.001 52.037 -0.045 0.000 0.797 31 A CB -0.007 18.962 19.000 -0.052 0.000 1.081 31 A HN 0.629 nan 8.150 nan 0.000 0.510 32 V N 4.643 124.593 119.914 0.059 0.000 2.427 32 V HA 0.208 4.328 4.120 0.000 0.000 0.268 32 V C 0.934 177.178 176.094 0.249 0.000 1.046 32 V CA 0.460 62.846 62.300 0.143 0.000 0.970 32 V CB 0.938 32.842 31.823 0.135 0.000 1.001 32 V HN 0.973 nan 8.190 nan 0.000 0.476 33 V N 2.466 122.554 119.914 0.290 0.000 2.988 33 V HA 0.315 4.435 4.120 0.000 0.000 0.356 33 V C 0.653 176.905 176.094 0.262 0.000 1.380 33 V CA -0.653 61.838 62.300 0.318 0.000 1.184 33 V CB -0.501 31.448 31.823 0.211 0.000 1.204 33 V HN 0.835 nan 8.190 nan 0.000 0.530 34 K N 0.960 121.524 120.400 0.273 0.000 2.230 34 K HA 0.640 4.960 4.320 0.000 0.000 0.253 34 K C 0.667 177.323 176.600 0.093 0.000 1.008 34 K CA 0.271 56.642 56.287 0.140 0.000 0.910 34 K CB 0.651 33.209 32.500 0.096 0.000 0.994 34 K HN 1.294 nan 8.250 nan 0.000 0.495 35 A N 1.567 124.399 122.820 0.020 0.000 2.667 35 A HA -0.231 4.089 4.320 0.000 0.000 0.298 35 A C 0.288 177.887 177.584 0.026 0.000 1.483 35 A CA 1.004 53.031 52.037 -0.017 0.000 0.738 35 A CB -2.457 16.473 19.000 -0.117 0.000 1.067 35 A HN 1.081 nan 8.150 nan 0.000 0.451 36 N N -2.234 116.499 118.700 0.055 0.000 2.727 36 N HA 0.056 4.796 4.740 0.000 0.000 0.251 36 N C 0.493 176.080 175.510 0.128 0.000 1.040 36 N CA 2.317 55.412 53.050 0.076 0.000 0.712 36 N CB -1.563 36.958 38.487 0.057 0.000 0.912 36 N HN 2.376 nan 8.380 nan 0.000 0.545 37 A N 0.445 123.371 122.820 0.177 0.000 2.596 37 A HA -0.225 4.095 4.320 0.000 0.000 0.300 37 A C 0.687 178.375 177.584 0.174 0.000 1.495 37 A CA 1.507 53.700 52.037 0.259 0.000 0.769 37 A CB -2.309 16.856 19.000 0.276 0.000 1.047 37 A HN 1.358 nan 8.150 nan 0.000 0.436 38 Y N -3.235 117.014 120.300 -0.085 0.000 3.689 38 Y HA -0.138 4.412 4.550 0.000 0.000 0.221 38 Y C 1.965 177.845 175.900 -0.033 0.000 1.247 38 Y CA 1.838 59.859 58.100 -0.132 0.000 1.671 38 Y CB -1.719 36.483 38.460 -0.430 0.000 1.521 38 Y HN 2.359 nan 8.280 nan 0.000 0.632 39 G N -1.729 107.118 108.800 0.078 0.000 2.176 39 G HA2 -0.403 3.557 3.960 0.000 0.000 0.253 39 G HA3 -0.403 3.557 3.960 0.000 0.000 0.253 39 G C 0.546 175.399 174.900 -0.079 0.000 0.979 39 G CA 0.626 45.713 45.100 -0.023 0.000 0.641 39 G HN 0.630 nan 8.290 nan 0.000 0.530 40 H N 0.207 119.272 119.070 -0.009 0.000 2.563 40 H HA 0.470 5.026 4.556 0.000 0.000 0.264 40 H C 1.535 176.971 175.328 0.180 0.000 0.957 40 H CA 1.295 57.383 56.048 0.067 0.000 1.173 40 H CB 0.699 30.517 29.762 0.092 0.000 1.420 40 H HN 1.482 nan 8.280 nan 0.000 0.551 41 G N 0.536 109.489 108.800 0.255 0.000 3.373 41 G HA2 -0.165 3.795 3.960 0.000 0.000 0.685 41 G HA3 -0.165 3.795 3.960 0.000 0.000 0.685 41 G C 0.336 175.338 174.900 0.171 0.000 1.166 41 G CA -0.101 45.139 45.100 0.235 0.000 1.063 41 G HN 0.260 nan 8.290 nan 0.000 0.481 42 L N 2.911 124.194 121.223 0.101 0.000 1.978 42 L HA -0.034 4.307 4.340 0.000 0.000 0.218 42 L C 2.639 179.490 176.870 -0.033 0.000 1.075 42 L CA 3.204 58.069 54.840 0.043 0.000 0.767 42 L CB -0.509 41.559 42.059 0.017 0.000 0.890 42 L HN 0.830 nan 8.230 nan 0.000 0.434 43 L N -0.739 120.457 121.223 -0.045 0.000 2.072 43 L HA -0.112 4.229 4.340 0.000 0.000 0.205 43 L C 2.447 179.243 176.870 -0.123 0.000 1.079 43 L CA 1.558 56.338 54.840 -0.100 0.000 0.752 43 L CB -0.817 41.198 42.059 -0.073 0.000 0.906 43 L HN 0.306 nan 8.230 nan 0.000 0.436 44 E N -0.800 119.325 120.200 -0.124 0.000 2.110 44 E HA -0.151 4.200 4.350 0.000 0.000 0.193 44 E C 2.135 178.677 176.600 -0.096 0.000 0.988 44 E CA 1.608 57.857 56.400 -0.252 0.000 0.804 44 E CB -0.618 28.671 29.700 -0.685 0.000 0.745 44 E HN 0.471 nan 8.360 nan 0.000 0.458 45 T N 0.940 115.519 114.554 0.041 0.000 2.867 45 T HA -0.046 4.304 4.350 0.000 0.000 0.268 45 T C 1.854 176.580 174.700 0.043 0.000 1.057 45 T CA 1.235 63.407 62.100 0.121 0.000 1.136 45 T CB -0.084 68.924 68.868 0.234 0.000 0.874 45 T HN 0.264 nan 8.240 nan 0.000 0.466 46 A N 1.879 124.621 122.820 -0.130 0.000 1.897 46 A HA -0.032 4.288 4.320 0.000 0.000 0.215 46 A C 2.327 179.870 177.584 -0.069 0.000 1.181 46 A CA 0.921 52.733 52.037 -0.375 0.000 0.620 46 A CB -0.366 18.116 19.000 -0.864 0.000 0.821 46 A HN 0.358 nan 8.150 nan 0.000 0.443 47 R N -0.635 119.818 120.500 -0.079 0.000 2.189 47 R HA -0.057 4.283 4.340 0.000 0.000 0.223 47 R C 1.536 177.847 176.300 0.017 0.000 1.092 47 R CA 1.521 57.605 56.100 -0.027 0.000 0.989 47 R CB -0.503 29.753 30.300 -0.072 0.000 0.876 47 R HN 0.476 nan 8.270 nan 0.000 0.457 48 T N 0.681 115.254 114.554 0.032 0.000 3.067 48 T HA 0.125 4.475 4.350 0.000 0.000 0.261 48 T C 0.946 175.695 174.700 0.083 0.000 1.110 48 T CA 0.644 62.777 62.100 0.055 0.000 1.113 48 T CB 0.214 69.126 68.868 0.074 0.000 0.917 48 T HN 0.094 nan 8.240 nan 0.000 0.499 49 L N 2.361 123.668 121.223 0.140 0.000 2.892 49 L HA 0.258 4.599 4.340 0.000 0.000 0.251 49 L C -1.630 175.351 176.870 0.186 0.000 1.339 49 L CA -1.386 53.544 54.840 0.150 0.000 0.900 49 L CB 0.983 43.145 42.059 0.172 0.000 1.246 49 L HN -0.066 nan 8.230 nan 0.000 0.524 50 P HA -0.135 nan 4.420 nan 0.000 0.239 50 P C 0.639 177.969 177.300 0.051 0.000 1.184 50 P CA 0.928 64.099 63.100 0.118 0.000 0.760 50 P CB 0.417 32.163 31.700 0.078 0.000 0.884 51 D N -0.071 120.338 120.400 0.015 0.000 2.354 51 D HA 0.112 4.753 4.640 0.000 0.000 0.209 51 D C 0.619 176.867 176.300 -0.087 0.000 1.015 51 D CA -0.071 53.910 54.000 -0.030 0.000 0.867 51 D CB -0.192 40.589 40.800 -0.032 0.000 0.933 51 D HN -0.009 nan 8.370 nan 0.000 0.520 52 A N 0.564 123.295 122.820 -0.149 0.000 2.511 52 A HA 0.033 4.353 4.320 0.000 0.000 0.242 52 A C 1.105 178.534 177.584 -0.258 0.000 1.069 52 A CA 0.006 51.867 52.037 -0.293 0.000 0.763 52 A CB 0.263 18.882 19.000 -0.635 0.000 1.001 52 A HN 0.213 nan 8.150 nan 0.000 0.498 53 D N 0.894 121.200 120.400 -0.155 0.000 2.178 53 D HA 0.155 4.795 4.640 0.000 0.000 0.202 53 D C 0.812 177.158 176.300 0.076 0.000 0.974 53 D CA 1.997 55.999 54.000 0.003 0.000 0.841 53 D CB 0.139 40.941 40.800 0.005 0.000 0.953 53 D HN 0.762 nan 8.370 nan 0.000 0.478 54 A N -0.656 122.112 122.820 -0.087 0.000 2.564 54 A HA 0.581 4.901 4.320 0.000 0.000 0.291 54 A C -1.841 175.485 177.584 -0.429 0.000 1.102 54 A CA -0.718 51.226 52.037 -0.156 0.000 0.660 54 A CB 0.756 19.763 19.000 0.011 0.000 1.283 54 A HN -0.014 nan 8.150 nan 0.000 0.430 55 F N -0.055 119.898 119.950 0.005 0.000 2.520 55 F HA 0.628 5.155 4.527 0.000 0.000 0.322 55 F C 0.869 176.641 175.800 -0.047 0.000 1.103 55 F CA -0.227 57.767 58.000 -0.009 0.000 0.926 55 F CB 2.776 41.774 39.000 -0.003 0.000 1.154 55 F HN 0.807 nan 8.300 nan 0.000 0.453 56 G N 1.579 110.473 108.800 0.155 0.000 2.379 56 G HA2 0.639 4.599 3.960 0.000 0.000 0.327 56 G HA3 0.639 4.599 3.960 0.000 0.000 0.327 56 G C -1.320 173.618 174.900 0.063 0.000 1.145 56 G CA -0.759 44.368 45.100 0.045 0.000 0.905 56 G HN 0.694 nan 8.290 nan 0.000 0.466 57 V N -0.710 119.203 119.914 -0.002 0.000 3.130 57 V HA 0.855 4.975 4.120 0.000 0.000 0.310 57 V C 0.789 176.869 176.094 -0.022 0.000 1.158 57 V CA -0.246 62.050 62.300 -0.008 0.000 1.029 57 V CB 1.361 33.144 31.823 -0.067 0.000 1.057 57 V HN 0.999 nan 8.190 nan 0.000 0.436 58 A N 1.431 124.251 122.820 -0.000 0.000 1.935 58 A HA 0.420 4.740 4.320 0.000 0.000 0.214 58 A C 1.276 178.873 177.584 0.021 0.000 1.178 58 A CA 0.738 52.789 52.037 0.024 0.000 0.640 58 A CB -0.126 18.900 19.000 0.044 0.000 0.825 58 A HN 0.849 nan 8.150 nan 0.000 0.447 59 R N -2.117 118.370 120.500 -0.022 0.000 2.854 59 R HA 0.514 4.854 4.340 0.000 0.000 0.271 59 R C 0.605 176.802 176.300 -0.172 0.000 0.994 59 R CA -0.701 55.354 56.100 -0.075 0.000 0.945 59 R CB 1.114 31.449 30.300 0.059 0.000 1.194 59 R HN 0.153 nan 8.270 nan 0.000 0.476 60 L N 1.724 122.800 121.223 -0.245 0.000 2.079 60 L HA -0.138 4.202 4.340 0.000 0.000 0.210 60 L C 1.075 177.868 176.870 -0.128 0.000 1.081 60 L CA 2.003 56.721 54.840 -0.203 0.000 0.752 60 L CB -0.258 41.712 42.059 -0.149 0.000 0.896 60 L HN 0.703 nan 8.230 nan 0.000 0.433 61 E N -0.117 120.046 120.200 -0.062 0.000 2.118 61 E HA -0.234 4.116 4.350 0.000 0.000 0.195 61 E C 2.044 178.622 176.600 -0.036 0.000 0.992 61 E CA 1.750 58.139 56.400 -0.018 0.000 0.804 61 E CB -0.300 29.410 29.700 0.016 0.000 0.741 61 E HN 0.629 nan 8.360 nan 0.000 0.458 62 E N 0.401 120.563 120.200 -0.063 0.000 2.106 62 E HA -0.104 4.246 4.350 0.000 0.000 0.192 62 E C 2.096 178.627 176.600 -0.116 0.000 0.984 62 E CA 0.877 57.238 56.400 -0.066 0.000 0.806 62 E CB -0.156 29.512 29.700 -0.053 0.000 0.750 62 E HN 0.305 nan 8.360 nan 0.000 0.458 63 A N 1.414 124.093 122.820 -0.235 0.000 1.873 63 A HA -0.130 4.190 4.320 0.000 0.000 0.215 63 A C 2.213 179.702 177.584 -0.158 0.000 1.186 63 A CA 0.928 52.709 52.037 -0.426 0.000 0.616 63 A CB -0.663 17.674 19.000 -1.105 0.000 0.823 63 A HN 0.119 nan 8.150 nan 0.000 0.442 64 L N -1.164 120.053 121.223 -0.009 0.000 2.127 64 L HA -0.182 4.159 4.340 0.000 0.000 0.211 64 L C 2.763 179.691 176.870 0.098 0.000 1.089 64 L CA 1.533 56.480 54.840 0.179 0.000 0.757 64 L CB -0.409 41.738 42.059 0.146 0.000 0.899 64 L HN 0.382 nan 8.230 nan 0.000 0.434 65 R N -0.027 120.492 120.500 0.032 0.000 2.115 65 R HA -0.085 4.255 4.340 0.000 0.000 0.230 65 R C 2.268 178.571 176.300 0.005 0.000 1.111 65 R CA 0.935 57.044 56.100 0.015 0.000 0.976 65 R CB -0.018 30.280 30.300 -0.003 0.000 0.870 65 R HN 0.333 nan 8.270 nan 0.000 0.445 66 L N -0.131 121.090 121.223 -0.004 0.000 2.095 66 L HA -0.092 4.249 4.340 0.000 0.000 0.204 66 L C 2.446 179.335 176.870 0.032 0.000 1.080 66 L CA 0.833 55.656 54.840 -0.030 0.000 0.759 66 L CB -0.211 41.804 42.059 -0.073 0.000 0.914 66 L HN 0.084 nan 8.230 nan 0.000 0.439 67 R N 0.084 120.654 120.500 0.116 0.000 2.092 67 R HA -0.055 4.285 4.340 0.000 0.000 0.231 67 R C 2.233 178.572 176.300 0.066 0.000 1.119 67 R CA 1.323 57.498 56.100 0.125 0.000 0.970 67 R CB -0.748 29.667 30.300 0.191 0.000 0.864 67 R HN 0.314 nan 8.270 nan 0.000 0.440 68 A N 0.406 123.260 122.820 0.057 0.000 1.972 68 A HA -0.048 4.272 4.320 0.000 0.000 0.219 68 A C 2.177 179.771 177.584 0.016 0.000 1.169 68 A CA 1.694 53.751 52.037 0.034 0.000 0.635 68 A CB -0.690 18.329 19.000 0.031 0.000 0.810 68 A HN 0.408 nan 8.150 nan 0.000 0.446 69 G N -2.277 106.526 108.800 0.005 0.000 2.920 69 G HA2 0.365 4.325 3.960 0.000 0.000 0.208 69 G HA3 0.365 4.325 3.960 0.000 0.000 0.208 69 G C 1.099 175.993 174.900 -0.010 0.000 1.159 69 G CA 0.564 45.657 45.100 -0.011 0.000 0.784 69 G HN 1.635 nan 8.290 nan 0.000 0.535 70 G N -0.215 108.588 108.800 0.005 0.000 2.176 70 G HA2 -0.238 3.722 3.960 0.000 0.000 0.232 70 G HA3 -0.238 3.722 3.960 0.000 0.000 0.232 70 G C 0.287 175.197 174.900 0.018 0.000 0.986 70 G CA -0.120 44.986 45.100 0.010 0.000 0.643 70 G HN 0.248 nan 8.290 nan 0.000 0.522 71 I N 2.700 123.275 120.570 0.009 0.000 2.587 71 I HA 0.232 4.402 4.170 0.000 0.000 0.284 71 I C 1.873 178.040 176.117 0.083 0.000 1.134 71 I CA 1.369 62.682 61.300 0.022 0.000 1.410 71 I CB 0.489 38.452 38.000 -0.063 0.000 1.392 71 I HN 0.359 nan 8.210 nan 0.000 0.545 72 T N 3.166 117.785 114.554 0.107 0.000 3.001 72 T HA 0.177 4.527 4.350 0.000 0.000 0.251 72 T C 0.886 175.665 174.700 0.131 0.000 1.040 72 T CA -0.281 61.881 62.100 0.104 0.000 0.985 72 T CB 0.353 69.255 68.868 0.057 0.000 1.011 72 T HN 0.379 nan 8.240 nan 0.000 0.509 73 K N 2.289 122.807 120.400 0.197 0.000 2.286 73 K HA 0.245 4.565 4.320 0.000 0.000 0.256 73 K C -2.603 174.097 176.600 0.166 0.000 0.999 73 K CA -1.380 55.016 56.287 0.181 0.000 0.908 73 K CB -0.177 32.434 32.500 0.185 0.000 0.981 73 K HN 0.142 nan 8.250 nan 0.000 0.500 74 P HA 0.046 nan 4.420 nan 0.000 0.271 74 P C -0.991 176.299 177.300 -0.018 0.000 1.216 74 P CA -0.082 62.961 63.100 -0.095 0.000 0.776 74 P CB 0.629 32.150 31.700 -0.298 0.000 0.881 75 V N 4.360 124.284 119.914 0.017 0.000 2.487 75 V HA 0.298 4.418 4.120 0.000 0.000 0.298 75 V C -0.235 175.832 176.094 -0.045 0.000 1.028 75 V CA -0.713 61.609 62.300 0.037 0.000 0.860 75 V CB 1.726 33.551 31.823 0.004 0.000 0.991 75 V HN 0.337 nan 8.190 nan 0.000 0.427 76 L N 6.318 127.505 121.223 -0.060 0.000 2.257 76 L HA 0.514 4.854 4.340 0.000 0.000 0.290 76 L C -0.326 176.501 176.870 -0.072 0.000 1.044 76 L CA 0.102 54.910 54.840 -0.054 0.000 0.810 76 L CB 0.898 42.860 42.059 -0.162 0.000 1.193 76 L HN 0.558 nan 8.230 nan 0.000 0.425 77 L N 7.071 128.275 121.223 -0.032 0.000 2.385 77 L HA 0.121 4.461 4.340 0.000 0.000 0.285 77 L C 1.245 178.104 176.870 -0.018 0.000 1.125 77 L CA -0.151 54.657 54.840 -0.055 0.000 0.890 77 L CB 0.335 42.378 42.059 -0.027 0.000 1.251 77 L HN 0.792 nan 8.230 nan 0.000 0.445 78 L N 1.993 123.188 121.223 -0.046 0.000 2.187 78 L HA -0.168 4.172 4.340 0.000 0.000 0.213 78 L C 1.593 178.477 176.870 0.023 0.000 1.100 78 L CA 1.444 56.254 54.840 -0.050 0.000 0.765 78 L CB -0.158 41.851 42.059 -0.083 0.000 0.904 78 L HN 0.668 nan 8.230 nan 0.000 0.437 79 E N -0.823 119.424 120.200 0.079 0.000 2.498 79 E HA 0.257 4.607 4.350 0.000 0.000 0.203 79 E C 0.958 177.719 176.600 0.270 0.000 1.013 79 E CA 0.309 56.842 56.400 0.221 0.000 0.927 79 E CB 0.683 30.576 29.700 0.321 0.000 1.012 79 E HN 0.411 nan 8.360 nan 0.000 0.482 80 G N 1.973 110.831 108.800 0.097 0.000 2.584 80 G HA2 -0.277 3.683 3.960 0.000 0.000 0.229 80 G HA3 -0.277 3.683 3.960 0.000 0.000 0.229 80 G C -0.391 174.452 174.900 -0.095 0.000 1.320 80 G CA -0.255 44.858 45.100 0.022 0.000 0.891 80 G HN 0.259 nan 8.290 nan 0.000 0.573 81 F N -1.874 117.992 119.950 -0.141 0.000 2.458 81 F HA 0.808 5.335 4.527 0.000 0.000 0.330 81 F C 0.619 176.399 175.800 -0.033 0.000 1.082 81 F CA -1.477 56.381 58.000 -0.238 0.000 0.995 81 F CB 1.031 39.971 39.000 -0.099 0.000 1.170 81 F HN 0.200 nan 8.300 nan 0.000 0.478 82 F N -0.274 119.747 119.950 0.118 0.000 2.754 82 F HA 0.231 4.758 4.527 0.000 0.000 0.297 82 F C 0.434 176.288 175.800 0.090 0.000 1.122 82 F CA -0.304 57.720 58.000 0.040 0.000 1.400 82 F CB -0.195 38.835 39.000 0.051 0.000 1.117 82 F HN 0.527 nan 8.300 nan 0.000 0.587 83 D N -0.643 119.965 120.400 0.347 0.000 2.896 83 D HA 0.424 5.064 4.640 0.000 0.000 0.241 83 D C 0.720 177.226 176.300 0.344 0.000 1.188 83 D CA -0.063 54.101 54.000 0.274 0.000 0.879 83 D CB 2.539 43.452 40.800 0.188 0.000 1.553 83 D HN -0.008 nan 8.370 nan 0.000 0.515 84 A N 3.791 126.775 122.820 0.273 0.000 2.019 84 A HA -0.147 4.173 4.320 0.000 0.000 0.219 84 A C 1.734 179.358 177.584 0.067 0.000 1.164 84 A CA 1.048 53.219 52.037 0.224 0.000 0.644 84 A CB -0.167 18.930 19.000 0.160 0.000 0.805 84 A HN 0.618 nan 8.150 nan 0.000 0.449 85 R N -0.163 120.377 120.500 0.067 0.000 2.339 85 R HA -0.023 4.318 4.340 0.000 0.000 0.199 85 R C 0.336 176.631 176.300 -0.008 0.000 1.018 85 R CA 0.816 56.928 56.100 0.020 0.000 1.036 85 R CB -0.082 30.237 30.300 0.033 0.000 0.899 85 R HN 0.451 nan 8.270 nan 0.000 0.473 86 D N 0.505 120.898 120.400 -0.012 0.000 2.327 86 D HA -0.004 4.636 4.640 0.000 0.000 0.205 86 D C 1.836 178.035 176.300 -0.169 0.000 0.989 86 D CA 0.360 54.332 54.000 -0.047 0.000 0.873 86 D CB 0.164 40.977 40.800 0.021 0.000 0.955 86 D HN 0.162 nan 8.370 nan 0.000 0.515 87 L N 1.021 122.064 121.223 -0.301 0.000 2.081 87 L HA -0.172 4.168 4.340 0.000 0.000 0.212 87 L C -0.458 176.276 176.870 -0.226 0.000 1.080 87 L CA 1.557 56.170 54.840 -0.380 0.000 0.754 87 L CB -1.445 40.383 42.059 -0.386 0.000 0.893 87 L HN 0.047 nan 8.230 nan 0.000 0.433 88 P HA -0.119 nan 4.420 nan 0.000 0.216 88 P C 1.612 178.829 177.300 -0.139 0.000 1.153 88 P CA 1.378 64.400 63.100 -0.130 0.000 0.848 88 P CB -0.002 31.642 31.700 -0.092 0.000 0.787 89 T N -0.579 113.906 114.554 -0.116 0.000 2.777 89 T HA -0.072 4.279 4.350 0.000 0.000 0.266 89 T C 1.765 176.355 174.700 -0.183 0.000 1.040 89 T CA 1.029 63.059 62.100 -0.116 0.000 1.141 89 T CB -0.857 67.990 68.868 -0.034 0.000 0.868 89 T HN 0.061 nan 8.240 nan 0.000 0.444 90 I N 1.051 121.549 120.570 -0.119 0.000 2.286 90 I HA -0.170 4.000 4.170 0.000 0.000 0.248 90 I C 2.780 178.774 176.117 -0.205 0.000 1.115 90 I CA 0.986 62.247 61.300 -0.065 0.000 1.392 90 I CB -0.365 37.624 38.000 -0.017 0.000 1.065 90 I HN 0.257 nan 8.210 nan 0.000 0.418 91 S N 0.714 116.279 115.700 -0.225 0.000 2.355 91 S HA -0.132 4.339 4.470 0.000 0.000 0.222 91 S C 2.221 176.566 174.600 -0.426 0.000 1.031 91 S CA 1.341 59.386 58.200 -0.260 0.000 0.993 91 S CB -0.174 62.903 63.200 -0.206 0.000 0.859 91 S HN 0.443 nan 8.310 nan 0.000 0.453 92 A N 0.850 123.445 122.820 -0.376 0.000 1.930 92 A HA -0.000 4.320 4.320 0.000 0.000 0.217 92 A C 2.139 179.424 177.584 -0.500 0.000 1.175 92 A CA 1.164 52.962 52.037 -0.397 0.000 0.627 92 A CB -0.486 18.378 19.000 -0.227 0.000 0.815 92 A HN 0.596 nan 8.150 nan 0.000 0.443 93 Q N -0.992 118.473 119.800 -0.559 0.000 2.444 93 Q HA -0.000 4.340 4.340 0.000 0.000 0.206 93 Q C -0.641 175.026 176.000 -0.556 0.000 0.948 93 Q CA 0.488 55.874 55.803 -0.696 0.000 0.946 93 Q CB -0.192 27.665 28.738 -1.468 0.000 1.027 93 Q HN 0.877 nan 8.270 nan 0.000 0.513 94 H N -1.301 117.571 119.070 -0.330 0.000 2.756 94 H HA -0.162 4.395 4.556 0.000 0.000 0.315 94 H C -0.919 174.466 175.328 0.095 0.000 1.210 94 H CA 0.381 56.387 56.048 -0.070 0.000 1.150 94 H CB -2.556 27.198 29.762 -0.012 0.000 1.463 94 H HN 0.206 nan 8.280 nan 0.000 0.427 95 F N 0.289 120.319 119.950 0.133 0.000 2.394 95 F HA 0.312 4.839 4.527 0.000 0.000 0.340 95 F C 1.391 177.352 175.800 0.268 0.000 1.105 95 F CA -0.801 57.273 58.000 0.123 0.000 1.124 95 F CB 0.906 39.936 39.000 0.050 0.000 1.145 95 F HN 0.260 nan 8.300 nan 0.000 0.505 96 H N 0.715 119.950 119.070 0.275 0.000 2.472 96 H HA 0.334 4.891 4.556 0.000 0.000 0.335 96 H C -0.291 175.160 175.328 0.205 0.000 1.136 96 H CA -0.722 55.456 56.048 0.217 0.000 1.264 96 H CB 2.192 32.096 29.762 0.237 0.000 1.486 96 H HN 0.450 nan 8.280 nan 0.000 0.517 97 T N 0.799 115.559 114.554 0.344 0.000 2.906 97 T HA 0.580 4.930 4.350 0.000 0.000 0.295 97 T C -0.841 174.039 174.700 0.301 0.000 1.075 97 T CA -0.588 61.683 62.100 0.285 0.000 1.005 97 T CB 1.194 70.248 68.868 0.310 0.000 1.136 97 T HN 0.717 nan 8.240 nan 0.000 0.498 98 A N 1.986 124.944 122.820 0.231 0.000 2.279 98 A HA 0.774 5.094 4.320 0.000 0.000 0.303 98 A C -0.844 176.842 177.584 0.171 0.000 1.108 98 A CA -0.470 51.703 52.037 0.226 0.000 0.830 98 A CB 0.758 19.861 19.000 0.171 0.000 1.106 98 A HN 0.745 nan 8.150 nan 0.000 0.493 99 V N 2.082 122.099 119.914 0.171 0.000 2.488 99 V HA 0.330 4.450 4.120 0.000 0.000 0.293 99 V C -0.157 176.008 176.094 0.117 0.000 1.027 99 V CA -0.159 62.206 62.300 0.108 0.000 0.862 99 V CB 1.054 33.028 31.823 0.252 0.000 1.008 99 V HN 1.164 nan 8.190 nan 0.000 0.428 100 H N 1.962 121.064 119.070 0.053 0.000 3.241 100 H HA 0.386 4.943 4.556 0.000 0.000 0.260 100 H C 0.332 175.599 175.328 -0.100 0.000 1.084 100 H CA 0.008 56.000 56.048 -0.092 0.000 1.203 100 H CB 0.314 30.033 29.762 -0.072 0.000 1.524 100 H HN 0.607 nan 8.280 nan 0.000 0.521 101 N N -0.531 118.198 118.700 0.048 0.000 2.629 101 N HA 0.105 4.845 4.740 0.000 0.000 0.279 101 N C 0.754 176.449 175.510 0.307 0.000 1.344 101 N CA -0.642 52.520 53.050 0.186 0.000 0.789 101 N CB 1.453 40.023 38.487 0.138 0.000 1.508 101 N HN 0.001 nan 8.380 nan 0.000 0.516 102 E N 0.142 120.490 120.200 0.245 0.000 2.077 102 E HA -0.181 4.169 4.350 0.000 0.000 0.193 102 E C 0.900 177.534 176.600 0.057 0.000 0.989 102 E CA 1.728 58.221 56.400 0.154 0.000 0.800 102 E CB -0.153 29.614 29.700 0.112 0.000 0.746 102 E HN 0.675 nan 8.360 nan 0.000 0.452 103 E N 0.368 120.590 120.200 0.037 0.000 2.058 103 E HA -0.227 4.123 4.350 0.000 0.000 0.194 103 E C 2.248 178.849 176.600 0.000 0.000 0.997 103 E CA 1.845 58.254 56.400 0.015 0.000 0.801 103 E CB -0.198 29.505 29.700 0.004 0.000 0.746 103 E HN 0.408 nan 8.360 nan 0.000 0.450 104 Q N -0.220 119.516 119.800 -0.107 0.000 2.084 104 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 104 Q C 2.263 178.321 176.000 0.096 0.000 0.978 104 Q CA 1.094 56.793 55.803 -0.174 0.000 0.844 104 Q CB -0.207 28.206 28.738 -0.542 0.000 0.898 104 Q HN 0.206 nan 8.270 nan 0.000 0.426 105 L N 0.760 121.985 121.223 0.003 0.000 2.027 105 L HA -0.084 4.256 4.340 0.000 0.000 0.206 105 L C 2.175 179.002 176.870 -0.070 0.000 1.074 105 L CA 2.128 56.900 54.840 -0.113 0.000 0.745 105 L CB -0.883 40.903 42.059 -0.456 0.000 0.898 105 L HN 0.119 nan 8.230 nan 0.000 0.433 106 A N -0.430 122.366 122.820 -0.040 0.000 1.933 106 A HA -0.078 4.242 4.320 0.000 0.000 0.218 106 A C 2.455 180.051 177.584 0.019 0.000 1.175 106 A CA 1.716 53.741 52.037 -0.019 0.000 0.628 106 A CB -1.154 17.845 19.000 -0.002 0.000 0.814 106 A HN 0.593 nan 8.150 nan 0.000 0.444 107 A N -0.338 122.529 122.820 0.079 0.000 1.940 107 A HA -0.066 4.254 4.320 0.000 0.000 0.219 107 A C 2.154 179.772 177.584 0.057 0.000 1.176 107 A CA 1.571 53.675 52.037 0.112 0.000 0.631 107 A CB -0.531 18.631 19.000 0.271 0.000 0.814 107 A HN 0.480 nan 8.150 nan 0.000 0.446 108 L N -0.985 120.276 121.223 0.063 0.000 2.109 108 L HA -0.138 4.202 4.340 0.000 0.000 0.207 108 L C 2.541 179.388 176.870 -0.038 0.000 1.086 108 L CA 1.227 56.067 54.840 -0.000 0.000 0.760 108 L CB -0.479 41.590 42.059 0.017 0.000 0.910 108 L HN 0.451 nan 8.230 nan 0.000 0.437 109 E N 0.287 120.461 120.200 -0.043 0.000 2.118 109 E HA -0.243 4.107 4.350 0.000 0.000 0.195 109 E C 1.429 178.004 176.600 -0.041 0.000 0.992 109 E CA 1.580 57.947 56.400 -0.054 0.000 0.804 109 E CB 0.042 29.705 29.700 -0.061 0.000 0.741 109 E HN 0.618 nan 8.360 nan 0.000 0.458 110 E N 0.022 120.205 120.200 -0.028 0.000 2.538 110 E HA 0.330 4.680 4.350 0.000 0.000 0.207 110 E C 0.241 176.825 176.600 -0.027 0.000 1.002 110 E CA -0.215 56.170 56.400 -0.025 0.000 0.952 110 E CB 0.648 30.339 29.700 -0.015 0.000 1.031 110 E HN 0.022 nan 8.360 nan 0.000 0.476 111 A N 1.829 124.628 122.820 -0.035 0.000 2.327 111 A HA 0.400 4.720 4.320 0.000 0.000 0.255 111 A C 0.313 177.867 177.584 -0.050 0.000 1.099 111 A CA -0.086 51.923 52.037 -0.046 0.000 0.801 111 A CB 0.495 19.453 19.000 -0.070 0.000 1.062 111 A HN 0.284 nan 8.150 nan 0.000 0.496 112 S N 0.271 115.939 115.700 -0.053 0.000 2.733 112 S HA 0.664 5.134 4.470 0.000 0.000 0.307 112 S C -0.799 173.763 174.600 -0.062 0.000 1.127 112 S CA -0.555 57.614 58.200 -0.051 0.000 1.097 112 S CB 0.185 63.361 63.200 -0.041 0.000 1.003 112 S HN 0.555 nan 8.310 nan 0.000 0.477 113 L N 2.124 123.305 121.223 -0.070 0.000 2.354 113 L HA 0.555 4.895 4.340 0.000 0.000 0.269 113 L C 0.204 177.030 176.870 -0.073 0.000 1.005 113 L CA -1.044 53.747 54.840 -0.083 0.000 0.819 113 L CB 1.546 43.542 42.059 -0.103 0.000 1.311 113 L HN 0.456 nan 8.230 nan 0.000 0.423 114 D N 0.485 120.840 120.400 -0.076 0.000 2.269 114 D HA -0.020 4.620 4.640 0.000 0.000 0.208 114 D C -0.003 176.259 176.300 -0.063 0.000 0.963 114 D CA 1.236 55.198 54.000 -0.063 0.000 0.864 114 D CB 0.452 41.215 40.800 -0.061 0.000 0.936 114 D HN 0.541 nan 8.370 nan 0.000 0.505 115 E N -0.116 120.034 120.200 -0.083 0.000 2.356 115 E HA 0.314 4.664 4.350 0.000 0.000 0.275 115 E C -2.540 174.007 176.600 -0.088 0.000 0.904 115 E CA -1.873 54.481 56.400 -0.076 0.000 0.757 115 E CB 3.112 32.761 29.700 -0.086 0.000 1.232 115 E HN -0.101 nan 8.360 nan 0.000 0.442 116 P HA 0.107 nan 4.420 nan 0.000 0.276 116 P C -0.594 176.655 177.300 -0.085 0.000 1.252 116 P CA -0.441 62.611 63.100 -0.080 0.000 0.802 116 P CB 0.858 32.514 31.700 -0.073 0.000 1.035 117 V N -2.587 117.274 119.914 -0.090 0.000 2.628 117 V HA 0.506 4.626 4.120 0.000 0.000 0.306 117 V C 0.017 176.050 176.094 -0.103 0.000 1.045 117 V CA -0.584 61.669 62.300 -0.078 0.000 0.905 117 V CB 1.185 32.968 31.823 -0.067 0.000 0.997 117 V HN 0.428 nan 8.190 nan 0.000 0.436 118 T N 3.883 118.340 114.554 -0.161 0.000 2.851 118 T HA 0.537 4.888 4.350 0.000 0.000 0.298 118 T C -0.158 174.452 174.700 -0.150 0.000 0.977 118 T CA 0.125 62.042 62.100 -0.304 0.000 1.126 118 T CB 0.942 69.343 68.868 -0.779 0.000 0.916 118 T HN 0.709 nan 8.240 nan 0.000 0.529 119 V N 3.578 123.397 119.914 -0.157 0.000 2.914 119 V HA 0.545 4.665 4.120 0.000 0.000 0.314 119 V C -1.280 174.758 176.094 -0.093 0.000 1.084 119 V CA -1.009 61.285 62.300 -0.010 0.000 0.963 119 V CB 2.265 34.095 31.823 0.011 0.000 1.025 119 V HN 0.921 nan 8.190 nan 0.000 0.432 120 W N 3.894 125.217 121.300 0.038 0.000 2.463 120 W HA 0.632 5.292 4.660 0.000 0.000 0.316 120 W C 0.241 176.823 176.519 0.105 0.000 1.004 120 W CA -0.347 57.032 57.345 0.056 0.000 1.309 120 W CB 1.648 31.125 29.460 0.028 0.000 1.288 120 W HN 0.489 nan 8.180 nan 0.000 0.423 124 D N 2.210 122.535 120.400 -0.124 0.000 2.365 124 D HA 0.387 5.027 4.640 0.000 0.000 0.237 124 D C 0.797 177.028 176.300 -0.115 0.000 1.190 124 D CA 0.651 54.583 54.000 -0.114 0.000 0.867 124 D CB 1.132 41.878 40.800 -0.089 0.000 1.050 124 D HN 0.651 nan 8.370 nan 0.000 0.491 125 T N 0.422 114.914 114.554 -0.105 0.000 3.134 125 T HA 0.455 4.805 4.350 0.000 0.000 0.260 125 T C 1.191 175.812 174.700 -0.132 0.000 1.027 125 T CA 0.129 62.191 62.100 -0.063 0.000 0.913 125 T CB 0.533 69.427 68.868 0.042 0.000 1.046 125 T HN 0.453 nan 8.240 nan 0.000 0.553 126 G N 1.134 109.738 108.800 -0.326 0.000 3.465 126 G HA2 -0.134 3.826 3.960 0.000 0.000 0.219 126 G HA3 -0.134 3.826 3.960 0.000 0.000 0.219 126 G C 0.696 175.261 174.900 -0.559 0.000 0.984 126 G CA 0.209 45.039 45.100 -0.449 0.000 0.864 126 G HN 0.333 nan 8.290 nan 0.000 0.485 127 M N 0.796 120.183 119.600 -0.356 0.000 2.229 127 M HA 0.170 4.650 4.480 0.000 0.000 0.264 127 M C 1.169 177.372 176.300 -0.162 0.000 1.063 127 M CA 1.896 57.074 55.300 -0.203 0.000 1.114 127 M CB -0.437 32.100 32.600 -0.106 0.000 1.387 127 M HN 0.350 nan 8.290 nan 0.000 0.420 128 H N -0.395 118.652 119.070 -0.038 0.000 2.770 128 H HA -0.208 4.348 4.556 0.000 0.000 0.309 128 H C 0.934 176.227 175.328 -0.058 0.000 1.206 128 H CA 1.291 57.310 56.048 -0.048 0.000 1.147 128 H CB -1.615 28.123 29.762 -0.041 0.000 1.422 128 H HN 0.607 nan 8.280 nan 0.000 0.420 129 R N -0.413 120.080 120.500 -0.011 0.000 2.055 129 R HA 0.406 4.746 4.340 0.000 0.000 0.190 129 R C 0.268 176.505 176.300 -0.105 0.000 1.443 129 R CA 0.137 56.210 56.100 -0.044 0.000 1.188 129 R CB 0.884 31.157 30.300 -0.044 0.000 1.068 129 R HN 0.127 nan 8.270 nan 0.000 0.475 130 L N 0.085 121.222 121.223 -0.144 0.000 2.323 130 L HA 0.636 4.976 4.340 0.000 0.000 0.265 130 L C -0.604 176.162 176.870 -0.174 0.000 1.012 130 L CA -0.463 54.218 54.840 -0.265 0.000 0.820 130 L CB 2.304 44.131 42.059 -0.386 0.000 1.334 130 L HN 0.719 nan 8.230 nan 0.000 0.427 131 G N 0.464 109.168 108.800 -0.161 0.000 2.484 131 G HA2 0.015 3.975 3.960 0.000 0.000 0.685 131 G HA3 0.015 3.975 3.960 0.000 0.000 0.685 131 G C -1.434 173.377 174.900 -0.147 0.000 1.294 131 G CA -1.055 43.985 45.100 -0.100 0.000 0.879 131 G HN 0.373 nan 8.290 nan 0.000 0.646 132 V N 1.949 121.708 119.914 -0.257 0.000 2.530 132 V HA 0.408 4.528 4.120 0.000 0.000 0.282 132 V C 1.328 177.284 176.094 -0.230 0.000 1.048 132 V CA -0.319 61.777 62.300 -0.339 0.000 0.997 132 V CB 1.105 32.539 31.823 -0.649 0.000 0.987 132 V HN 0.754 nan 8.190 nan 0.000 0.477 133 R N 4.901 125.315 120.500 -0.143 0.000 2.641 133 R HA 0.163 4.503 4.340 0.000 0.000 0.269 133 R C -1.556 174.674 176.300 -0.118 0.000 1.074 133 R CA -1.290 54.758 56.100 -0.086 0.000 1.133 133 R CB 0.159 30.444 30.300 -0.024 0.000 1.029 133 R HN 0.442 nan 8.270 nan 0.000 0.488 134 P HA -0.289 nan 4.420 nan 0.000 0.217 134 P C 0.842 178.113 177.300 -0.047 0.000 1.158 134 P CA 1.493 64.533 63.100 -0.101 0.000 0.887 134 P CB 0.113 31.791 31.700 -0.036 0.000 0.792 135 E N -0.497 119.695 120.200 -0.014 0.000 2.409 135 E HA -0.180 4.170 4.350 0.000 0.000 0.198 135 E C 1.230 177.846 176.600 0.026 0.000 1.024 135 E CA 1.203 57.611 56.400 0.013 0.000 0.861 135 E CB -0.580 29.129 29.700 0.015 0.000 0.788 135 E HN 0.310 nan 8.360 nan 0.000 0.521 136 Q N -0.238 119.568 119.800 0.011 0.000 2.280 136 Q HA 0.378 4.718 4.340 0.000 0.000 0.228 136 Q C 1.773 177.821 176.000 0.080 0.000 0.857 136 Q CA 0.892 56.726 55.803 0.051 0.000 0.939 136 Q CB 0.704 29.466 28.738 0.039 0.000 1.114 136 Q HN 0.355 nan 8.270 nan 0.000 0.514 137 A N 0.506 123.318 122.820 -0.013 0.000 1.969 137 A HA -0.194 4.126 4.320 0.000 0.000 0.218 137 A C 1.951 179.705 177.584 0.283 0.000 1.169 137 A CA 1.701 53.707 52.037 -0.052 0.000 0.635 137 A CB -0.182 18.498 19.000 -0.533 0.000 0.810 137 A HN 0.250 nan 8.150 nan 0.000 0.445 138 E N 0.093 120.480 120.200 0.312 0.000 2.072 138 E HA 0.014 4.364 4.350 0.000 0.000 0.190 138 E C 2.038 178.861 176.600 0.371 0.000 0.982 138 E CA 1.363 57.998 56.400 0.391 0.000 0.803 138 E CB -0.379 29.461 29.700 0.234 0.000 0.755 138 E HN 0.472 nan 8.360 nan 0.000 0.453 139 A N -0.327 122.664 122.820 0.284 0.000 1.897 139 A HA -0.090 4.231 4.320 0.000 0.000 0.215 139 A C 2.138 179.899 177.584 0.295 0.000 1.181 139 A CA 1.141 53.326 52.037 0.248 0.000 0.620 139 A CB -0.847 18.255 19.000 0.169 0.000 0.821 139 A HN 0.410 nan 8.150 nan 0.000 0.443 140 F N -0.874 119.176 119.950 0.168 0.000 2.102 140 F HA -0.177 4.351 4.527 0.000 0.000 0.298 140 F C 2.157 178.057 175.800 0.166 0.000 1.105 140 F CA 1.923 60.003 58.000 0.133 0.000 1.239 140 F CB -0.560 38.501 39.000 0.102 0.000 0.991 140 F HN 0.393 nan 8.300 nan 0.000 0.474 141 Y N -0.135 120.438 120.300 0.454 0.000 2.128 141 Y HA -0.320 4.231 4.550 0.000 0.000 0.284 141 Y C 2.750 178.747 175.900 0.163 0.000 1.154 141 Y CA 2.418 60.730 58.100 0.353 0.000 1.149 141 Y CB -1.055 37.676 38.460 0.452 0.000 0.976 141 Y HN 0.271 nan 8.280 nan 0.000 0.505 142 H N 0.172 119.388 119.070 0.243 0.000 2.387 142 H HA -0.096 4.460 4.556 0.000 0.000 0.299 142 H C 2.210 177.497 175.328 -0.068 0.000 1.099 142 H CA 1.984 58.080 56.048 0.080 0.000 1.315 142 H CB -0.060 29.779 29.762 0.128 0.000 1.380 142 H HN 0.265 nan 8.280 nan 0.000 0.513 143 R N -0.313 120.127 120.500 -0.100 0.000 2.148 143 R HA -0.069 4.271 4.340 0.000 0.000 0.227 143 R C 2.261 178.393 176.300 -0.280 0.000 1.103 143 R CA 1.229 57.215 56.100 -0.191 0.000 0.983 143 R CB -0.121 30.069 30.300 -0.182 0.000 0.874 143 R HN 0.381 nan 8.270 nan 0.000 0.451 144 L N 0.242 121.275 121.223 -0.316 0.000 2.156 144 L HA -0.094 4.247 4.340 0.000 0.000 0.208 144 L C 2.267 178.932 176.870 -0.342 0.000 1.095 144 L CA 1.359 56.017 54.840 -0.303 0.000 0.770 144 L CB -0.470 41.428 42.059 -0.267 0.000 0.914 144 L HN 0.294 nan 8.230 nan 0.000 0.439 145 T N -4.185 110.095 114.554 -0.456 0.000 3.085 145 T HA -0.069 4.281 4.350 0.000 0.000 0.263 145 T C 1.517 176.031 174.700 -0.311 0.000 1.127 145 T CA 0.405 62.271 62.100 -0.390 0.000 1.103 145 T CB -0.003 68.623 68.868 -0.403 0.000 0.921 145 T HN 0.150 nan 8.240 nan 0.000 0.510 146 Q N -0.102 119.501 119.800 -0.328 0.000 2.220 146 Q HA 0.330 4.670 4.340 0.000 0.000 0.205 146 Q C -0.141 175.760 176.000 -0.165 0.000 0.865 146 Q CA -0.214 55.447 55.803 -0.237 0.000 0.960 146 Q CB -0.237 28.354 28.738 -0.245 0.000 1.097 146 Q HN 0.485 nan 8.270 nan 0.000 0.493 147 C N 1.341 120.539 119.300 -0.170 0.000 2.307 147 C HA 0.293 4.753 4.460 0.000 0.000 0.340 147 C C 1.510 176.433 174.990 -0.112 0.000 1.275 147 C CA -0.485 58.454 59.018 -0.132 0.000 1.811 147 C CB 0.611 28.268 27.740 -0.139 0.000 2.372 147 C HN 0.228 nan 8.230 nan 0.000 0.531 148 K N 2.212 122.559 120.400 -0.090 0.000 2.296 148 K HA 0.024 4.345 4.320 0.000 0.000 0.200 148 K C 1.559 178.113 176.600 -0.077 0.000 1.048 148 K CA 1.069 57.309 56.287 -0.077 0.000 0.966 148 K CB -0.149 32.313 32.500 -0.063 0.000 0.754 148 K HN 0.560 nan 8.250 nan 0.000 0.466 149 N N -0.166 118.486 118.700 -0.081 0.000 2.463 149 N HA -0.027 4.713 4.740 0.000 0.000 0.181 149 N C -0.497 174.960 175.510 -0.089 0.000 1.078 149 N CA 0.261 53.261 53.050 -0.083 0.000 0.902 149 N CB 0.494 38.932 38.487 -0.081 0.000 0.970 149 N HN -0.127 nan 8.380 nan 0.000 0.451 150 V N 1.627 121.483 119.914 -0.097 0.000 2.370 150 V HA 0.242 4.363 4.120 0.000 0.000 0.283 150 V C 0.691 176.716 176.094 -0.115 0.000 1.023 150 V CA -0.874 61.362 62.300 -0.107 0.000 0.857 150 V CB 1.968 33.719 31.823 -0.121 0.000 0.985 150 V HN -0.006 nan 8.190 nan 0.000 0.443 151 R N 4.141 124.570 120.500 -0.118 0.000 2.399 151 R HA 0.107 4.448 4.340 0.000 0.000 0.324 151 R C -0.041 176.176 176.300 -0.139 0.000 1.030 151 R CA -0.326 55.702 56.100 -0.119 0.000 0.984 151 R CB 0.302 30.528 30.300 -0.124 0.000 0.961 151 R HN 0.641 nan 8.270 nan 0.000 0.433 152 Q N 4.284 124.011 119.800 -0.121 0.000 2.340 152 Q HA 0.240 4.580 4.340 0.000 0.000 0.249 152 Q C -1.709 174.222 176.000 -0.114 0.000 0.957 152 Q CA -1.391 54.337 55.803 -0.126 0.000 0.882 152 Q CB 0.512 29.187 28.738 -0.106 0.000 1.235 152 Q HN 0.560 nan 8.270 nan 0.000 0.439 153 P HA 0.242 nan 4.420 nan 0.000 0.278 153 P C -0.640 176.552 177.300 -0.181 0.000 1.266 153 P CA -0.542 62.483 63.100 -0.126 0.000 0.807 153 P CB 0.779 32.428 31.700 -0.085 0.000 1.094 154 V N 2.699 122.509 119.914 -0.173 0.000 2.508 154 V HA 0.094 4.215 4.120 0.000 0.000 0.281 154 V C 0.859 176.867 176.094 -0.142 0.000 1.041 154 V CA -0.331 61.856 62.300 -0.189 0.000 1.016 154 V CB -0.156 31.495 31.823 -0.287 0.000 0.984 154 V HN 0.527 nan 8.190 nan 0.000 0.478 155 N N 4.462 122.964 118.700 -0.331 0.000 2.463 155 N HA 0.582 5.322 4.740 0.000 0.000 0.270 155 N C -0.634 174.837 175.510 -0.065 0.000 1.205 155 N CA -0.385 52.368 53.050 -0.495 0.000 0.974 155 N CB 2.070 39.604 38.487 -1.587 0.000 1.197 155 N HN 0.472 nan 8.380 nan 0.000 0.504 156 I N 0.682 121.337 120.570 0.141 0.000 2.418 156 I HA 0.318 4.488 4.170 0.000 0.000 0.287 156 I C -0.342 176.169 176.117 0.657 0.000 1.008 156 I CA -0.819 60.709 61.300 0.380 0.000 1.104 156 I CB 2.041 40.160 38.000 0.197 0.000 1.264 156 I HN 0.022 nan 8.210 nan 0.000 0.438 157 V N 5.059 125.323 119.914 0.584 0.000 2.864 157 V HA 0.809 4.929 4.120 0.000 0.000 0.314 157 V C -0.633 175.622 176.094 0.268 0.000 1.073 157 V CA 0.025 62.570 62.300 0.408 0.000 0.956 157 V CB 2.370 34.304 31.823 0.185 0.000 1.023 157 V HN 0.833 nan 8.190 nan 0.000 0.435 158 S N 2.503 118.238 115.700 0.058 0.000 2.643 158 S HA 0.682 5.153 4.470 0.000 0.000 0.270 158 S C -2.041 172.454 174.600 -0.175 0.000 1.166 158 S CA -0.457 57.712 58.200 -0.052 0.000 0.815 158 S CB 1.640 64.814 63.200 -0.044 0.000 1.139 158 S HN 1.087 nan 8.310 nan 0.000 0.472 159 H N 0.186 119.067 119.070 -0.314 0.000 2.894 159 H HA 0.578 5.134 4.556 0.000 0.000 0.367 159 H C -1.498 173.657 175.328 -0.288 0.000 1.144 159 H CA -0.585 55.264 56.048 -0.333 0.000 1.180 159 H CB 0.800 30.461 29.762 -0.169 0.000 1.758 159 H HN 0.499 nan 8.280 nan 0.000 0.541 160 F N 2.256 121.930 119.950 -0.461 0.000 2.399 160 F HA 0.373 4.900 4.527 0.000 0.000 0.342 160 F C 1.282 176.813 175.800 -0.448 0.000 1.106 160 F CA 0.104 57.851 58.000 -0.423 0.000 1.196 160 F CB 1.393 40.152 39.000 -0.400 0.000 1.163 160 F HN 0.730 nan 8.300 nan 0.000 0.547 161 A N 2.975 125.753 122.820 -0.071 0.000 2.115 161 A HA 0.215 4.535 4.320 0.000 0.000 0.211 161 A C 1.031 178.557 177.584 -0.097 0.000 1.169 161 A CA 0.197 52.172 52.037 -0.105 0.000 0.787 161 A CB 0.137 19.088 19.000 -0.083 0.000 0.858 161 A HN 0.807 nan 8.150 nan 0.000 0.474 162 R N -1.154 119.278 120.500 -0.114 0.000 2.583 162 R HA 0.333 4.673 4.340 0.000 0.000 0.329 162 R C 0.750 176.967 176.300 -0.138 0.000 1.166 162 R CA 0.470 56.509 56.100 -0.100 0.000 1.264 162 R CB 0.438 30.690 30.300 -0.081 0.000 1.324 162 R HN 0.260 nan 8.270 nan 0.000 0.684 163 A N 1.239 123.956 122.820 -0.173 0.000 2.121 163 A HA -0.147 4.173 4.320 0.000 0.000 0.218 163 A C 1.453 179.136 177.584 0.166 0.000 1.154 163 A CA 1.344 53.264 52.037 -0.195 0.000 0.679 163 A CB -0.090 18.769 19.000 -0.234 0.000 0.795 163 A HN 0.432 nan 8.150 nan 0.000 0.458 164 D N -0.113 120.344 120.400 0.095 0.000 2.336 164 D HA -0.018 4.622 4.640 0.000 0.000 0.229 164 D C -0.047 176.316 176.300 0.104 0.000 1.061 164 D CA 0.261 54.332 54.000 0.118 0.000 0.875 164 D CB -0.245 40.610 40.800 0.091 0.000 0.904 164 D HN 0.539 nan 8.370 nan 0.000 0.525 165 E N 1.369 121.634 120.200 0.107 0.000 3.303 165 E HA 0.135 4.485 4.350 0.000 0.000 0.215 165 E C -1.815 174.875 176.600 0.150 0.000 1.181 165 E CA -1.609 54.844 56.400 0.088 0.000 0.998 165 E CB 1.495 31.221 29.700 0.042 0.000 1.312 165 E HN 0.060 nan 8.360 nan 0.000 0.412 166 P HA -0.216 nan 4.420 nan 0.000 0.220 166 P C 0.713 178.097 177.300 0.141 0.000 1.144 166 P CA 1.122 64.349 63.100 0.211 0.000 0.800 166 P CB 0.315 31.987 31.700 -0.047 0.000 0.772 167 K N -0.535 119.913 120.400 0.081 0.000 2.305 167 K HA 0.018 4.339 4.320 0.000 0.000 0.199 167 K C 1.270 177.904 176.600 0.057 0.000 1.047 167 K CA 0.468 56.787 56.287 0.053 0.000 0.976 167 K CB -0.315 32.202 32.500 0.029 0.000 0.765 167 K HN 0.346 nan 8.250 nan 0.000 0.474 168 C N -0.762 118.574 119.300 0.061 0.000 2.405 168 C HA 0.574 5.034 4.460 0.000 0.000 0.365 168 C C 1.499 176.512 174.990 0.039 0.000 1.233 168 C CA -1.123 57.916 59.018 0.036 0.000 2.230 168 C CB 0.646 28.395 27.740 0.015 0.000 2.443 168 C HN 0.397 nan 8.230 nan 0.000 0.556 169 G N 1.008 109.821 108.800 0.021 0.000 3.332 169 G HA2 0.376 4.336 3.960 0.000 0.000 0.242 169 G HA3 0.376 4.336 3.960 0.000 0.000 0.242 169 G C 1.135 176.007 174.900 -0.047 0.000 1.276 169 G CA 0.581 45.687 45.100 0.010 0.000 0.988 169 G HN 1.291 nan 8.290 nan 0.000 0.517 170 A N 0.443 123.215 122.820 -0.080 0.000 1.858 170 A HA -0.045 4.275 4.320 0.000 0.000 0.216 170 A C 2.516 179.964 177.584 -0.227 0.000 1.190 170 A CA 2.272 54.236 52.037 -0.120 0.000 0.617 170 A CB -0.747 18.186 19.000 -0.113 0.000 0.827 170 A HN 0.287 nan 8.150 nan 0.000 0.443 171 T N 0.112 114.390 114.554 -0.459 0.000 2.746 171 T HA -0.119 4.231 4.350 0.000 0.000 0.267 171 T C 1.763 176.121 174.700 -0.569 0.000 1.039 171 T CA 1.836 63.406 62.100 -0.884 0.000 1.142 171 T CB -0.297 67.417 68.868 -1.924 0.000 0.866 171 T HN 0.607 nan 8.240 nan 0.000 0.444 172 E N 1.049 121.043 120.200 -0.344 0.000 2.153 172 E HA -0.044 4.306 4.350 0.000 0.000 0.194 172 E C 2.215 178.801 176.600 -0.023 0.000 0.988 172 E CA 0.897 57.238 56.400 -0.098 0.000 0.811 172 E CB -0.102 29.612 29.700 0.023 0.000 0.746 172 E HN 0.443 nan 8.360 nan 0.000 0.466 173 K N 0.348 120.726 120.400 -0.038 0.000 2.103 173 K HA -0.082 4.238 4.320 0.000 0.000 0.204 173 K C 2.201 178.825 176.600 0.041 0.000 1.052 173 K CA 1.050 57.343 56.287 0.009 0.000 0.945 173 K CB -0.026 32.473 32.500 -0.001 0.000 0.722 173 K HN 0.156 nan 8.250 nan 0.000 0.443 174 Q N 0.400 120.221 119.800 0.036 0.000 2.079 174 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 174 Q C 2.032 178.156 176.000 0.206 0.000 0.974 174 Q CA 0.822 56.692 55.803 0.111 0.000 0.840 174 Q CB -0.051 28.791 28.738 0.175 0.000 0.898 174 Q HN 0.130 nan 8.270 nan 0.000 0.430 175 L N 0.702 122.057 121.223 0.221 0.000 2.046 175 L HA -0.124 4.216 4.340 0.000 0.000 0.208 175 L C 2.268 179.306 176.870 0.281 0.000 1.077 175 L CA 1.886 56.910 54.840 0.305 0.000 0.747 175 L CB -1.246 40.952 42.059 0.231 0.000 0.896 175 L HN 0.142 nan 8.230 nan 0.000 0.432 176 A N -0.538 122.390 122.820 0.179 0.000 1.877 176 A HA -0.193 4.128 4.320 0.000 0.000 0.216 176 A C 2.295 179.968 177.584 0.148 0.000 1.186 176 A CA 1.917 54.042 52.037 0.146 0.000 0.620 176 A CB -0.659 18.398 19.000 0.097 0.000 0.822 176 A HN 0.417 nan 8.150 nan 0.000 0.443 177 I N -2.152 118.505 120.570 0.145 0.000 2.252 177 I HA -0.192 3.979 4.170 0.000 0.000 0.245 177 I C 2.346 178.571 176.117 0.179 0.000 1.102 177 I CA 1.338 62.716 61.300 0.129 0.000 1.385 177 I CB -0.350 37.706 38.000 0.094 0.000 1.064 177 I HN 0.408 nan 8.210 nan 0.000 0.414 178 F N 2.336 122.327 119.950 0.070 0.000 2.102 178 F HA -0.239 4.288 4.527 0.000 0.000 0.298 178 F C 2.420 178.259 175.800 0.064 0.000 1.105 178 F CA 1.739 59.778 58.000 0.064 0.000 1.239 178 F CB -0.427 38.599 39.000 0.045 0.000 0.991 178 F HN 0.073 nan 8.300 nan 0.000 0.474 179 N N -0.261 118.560 118.700 0.202 0.000 2.120 179 N HA -0.156 4.584 4.740 0.000 0.000 0.188 179 N C 1.806 177.312 175.510 -0.007 0.000 1.024 179 N CA 2.036 55.135 53.050 0.081 0.000 0.852 179 N CB -0.864 37.741 38.487 0.197 0.000 1.003 179 N HN 0.311 nan 8.380 nan 0.000 0.424 180 T N 0.771 115.350 114.554 0.042 0.000 2.746 180 T HA -0.114 4.237 4.350 0.000 0.000 0.267 180 T C 1.665 176.360 174.700 -0.009 0.000 1.039 180 T CA 0.764 62.878 62.100 0.023 0.000 1.142 180 T CB -0.399 68.503 68.868 0.057 0.000 0.866 180 T HN 0.272 nan 8.240 nan 0.000 0.444 181 F N 0.868 120.718 119.950 -0.167 0.000 2.259 181 F HA -0.068 4.459 4.527 0.000 0.000 0.298 181 F C 2.078 177.682 175.800 -0.325 0.000 1.088 181 F CA 0.629 58.492 58.000 -0.229 0.000 1.358 181 F CB -0.197 38.666 39.000 -0.228 0.000 1.040 181 F HN 0.136 nan 8.300 nan 0.000 0.505 182 C N 0.956 119.972 119.300 -0.473 0.000 2.481 182 C HA 0.007 4.467 4.460 0.000 0.000 0.275 182 C C 0.788 175.533 174.990 -0.409 0.000 1.419 182 C CA -0.267 58.405 59.018 -0.576 0.000 1.773 182 C CB -1.632 25.756 27.740 -0.588 0.000 1.862 182 C HN 0.313 nan 8.230 nan 0.000 0.530 183 E N 0.625 120.652 120.200 -0.288 0.000 2.652 183 E HA 0.272 4.622 4.350 0.000 0.000 0.255 183 E C 1.303 177.772 176.600 -0.218 0.000 0.952 183 E CA 0.870 57.157 56.400 -0.189 0.000 0.947 183 E CB -0.013 29.613 29.700 -0.123 0.000 0.912 183 E HN 0.573 nan 8.360 nan 0.000 0.489 184 G N 3.207 111.913 108.800 -0.156 0.000 2.189 184 G HA2 -0.348 3.612 3.960 0.000 0.000 0.267 184 G HA3 -0.348 3.612 3.960 0.000 0.000 0.267 184 G C 0.024 174.826 174.900 -0.164 0.000 0.975 184 G CA 0.404 45.421 45.100 -0.137 0.000 0.644 184 G HN 0.437 nan 8.290 nan 0.000 0.537 185 K N 1.234 121.493 120.400 -0.235 0.000 2.138 185 K HA 0.532 4.853 4.320 0.000 0.000 0.263 185 K C -1.638 174.885 176.600 -0.129 0.000 0.965 185 K CA -1.486 54.664 56.287 -0.229 0.000 0.868 185 K CB 2.081 34.304 32.500 -0.461 0.000 1.083 185 K HN 0.165 nan 8.250 nan 0.000 0.443 186 P HA 0.282 nan 4.420 nan 0.000 0.312 186 P C -0.226 177.050 177.300 -0.040 0.000 1.308 186 P CA -0.231 62.848 63.100 -0.036 0.000 0.743 186 P CB 0.323 32.012 31.700 -0.019 0.000 1.364 187 G N -0.630 108.143 108.800 -0.045 0.000 2.767 187 G HA2 -0.097 3.863 3.960 0.000 0.000 0.686 187 G HA3 -0.097 3.863 3.960 0.000 0.000 0.686 187 G C -0.535 174.322 174.900 -0.071 0.000 1.213 187 G CA -0.776 44.267 45.100 -0.095 0.000 0.803 187 G HN 0.615 nan 8.290 nan 0.000 0.603 188 Q N 0.846 120.574 119.800 -0.121 0.000 2.395 188 Q HA 0.255 4.595 4.340 0.000 0.000 0.271 188 Q C 0.974 177.069 176.000 0.158 0.000 1.026 188 Q CA 0.504 56.346 55.803 0.066 0.000 0.900 188 Q CB 0.672 29.459 28.738 0.081 0.000 1.266 188 Q HN 0.637 nan 8.270 nan 0.000 0.430 189 R N 0.536 121.269 120.500 0.388 0.000 2.514 189 R HA 0.601 4.941 4.340 0.000 0.000 0.301 189 R C -0.502 176.192 176.300 0.657 0.000 0.962 189 R CA -0.526 55.855 56.100 0.469 0.000 0.882 189 R CB 1.776 32.158 30.300 0.137 0.000 1.143 189 R HN 0.494 nan 8.270 nan 0.000 0.452 190 S N 2.540 118.615 115.700 0.624 0.000 2.603 190 S HA 0.411 4.881 4.470 0.000 0.000 0.274 190 S C -0.508 174.077 174.600 -0.025 0.000 1.168 190 S CA -0.614 57.778 58.200 0.320 0.000 0.963 190 S CB 1.131 64.395 63.200 0.107 0.000 1.078 190 S HN 0.794 nan 8.310 nan 0.000 0.477 191 I N 3.308 123.769 120.570 -0.180 0.000 5.046 191 I HA 0.497 4.667 4.170 0.000 0.000 0.341 191 I C 0.349 176.171 176.117 -0.492 0.000 1.257 191 I CA -0.023 60.942 61.300 -0.558 0.000 1.421 191 I CB 0.384 37.690 38.000 -1.156 0.000 1.495 191 I HN 0.685 nan 8.210 nan 0.000 0.518 192 A N 1.684 124.416 122.820 -0.148 0.000 2.328 192 A HA 0.802 5.122 4.320 0.000 0.000 0.284 192 A C 0.146 177.776 177.584 0.077 0.000 1.160 192 A CA 0.328 52.382 52.037 0.028 0.000 0.818 192 A CB 0.591 19.716 19.000 0.208 0.000 1.087 192 A HN 0.386 nan 8.150 nan 0.000 0.504 193 A N 1.583 124.489 122.820 0.144 0.000 3.200 193 A HA 0.679 4.999 4.320 0.000 0.000 0.208 193 A C 1.569 179.227 177.584 0.123 0.000 1.360 193 A CA 0.484 52.615 52.037 0.158 0.000 0.892 193 A CB -0.473 18.717 19.000 0.316 0.000 1.600 193 A HN 0.820 nan 8.150 nan 0.000 0.501 194 S N -0.318 115.448 115.700 0.110 0.000 2.368 194 S HA -0.159 4.311 4.470 0.000 0.000 0.226 194 S C 1.997 176.617 174.600 0.035 0.000 1.044 194 S CA 2.097 60.317 58.200 0.034 0.000 1.062 194 S CB -0.832 62.386 63.200 0.030 0.000 0.931 194 S HN 1.022 nan 8.310 nan 0.000 0.440 195 G N 1.006 109.872 108.800 0.111 0.000 2.459 195 G HA2 -0.084 3.876 3.960 0.000 0.000 0.217 195 G HA3 -0.084 3.876 3.960 0.000 0.000 0.217 195 G C 1.488 176.547 174.900 0.265 0.000 1.183 195 G CA 1.011 46.197 45.100 0.142 0.000 0.776 195 G HN 0.585 nan 8.290 nan 0.000 0.552 196 G N 0.896 109.898 108.800 0.336 0.000 2.442 196 G HA2 -0.186 3.775 3.960 0.000 0.000 0.219 196 G HA3 -0.186 3.775 3.960 0.000 0.000 0.219 196 G C 1.778 176.929 174.900 0.418 0.000 1.141 196 G CA 0.865 46.250 45.100 0.475 0.000 0.763 196 G HN 0.461 nan 8.290 nan 0.000 0.554 197 I N 0.120 120.838 120.570 0.247 0.000 2.179 197 I HA -0.119 4.051 4.170 0.000 0.000 0.242 197 I C 2.651 178.889 176.117 0.201 0.000 1.088 197 I CA 0.863 62.256 61.300 0.155 0.000 1.357 197 I CB -0.179 37.786 38.000 -0.058 0.000 1.051 197 I HN 0.139 nan 8.210 nan 0.000 0.409 198 L N -0.228 121.019 121.223 0.039 0.000 2.131 198 L HA -0.076 4.264 4.340 0.000 0.000 0.206 198 L C 2.135 179.000 176.870 -0.008 0.000 1.087 198 L CA 0.958 55.762 54.840 -0.059 0.000 0.767 198 L CB -0.230 41.577 42.059 -0.419 0.000 0.917 198 L HN 0.230 nan 8.230 nan 0.000 0.441 199 L N -2.581 118.635 121.223 -0.012 0.000 2.556 199 L HA 0.080 4.420 4.340 0.000 0.000 0.226 199 L C -0.233 176.287 176.870 -0.583 0.000 1.089 199 L CA -0.026 54.645 54.840 -0.281 0.000 0.864 199 L CB 0.196 42.038 42.059 -0.361 0.000 1.067 199 L HN 0.239 nan 8.230 nan 0.000 0.477 200 W N 0.882 122.158 121.300 -0.040 0.000 2.483 200 W HA 0.368 5.028 4.660 -0.000 0.000 0.291 200 W C -1.888 174.508 176.519 -0.206 0.000 0.997 200 W CA -1.651 55.634 57.345 -0.100 0.000 1.591 200 W CB 0.238 29.631 29.460 -0.111 0.000 1.434 200 W HN -0.241 nan 8.180 nan 0.000 0.420 201 P HA -0.208 nan 4.420 nan 0.000 0.222 201 P C 0.790 177.723 177.300 -0.611 0.000 1.147 201 P CA 1.484 64.114 63.100 -0.784 0.000 0.790 201 P CB 0.420 31.861 31.700 -0.432 0.000 0.780 202 Q N 0.377 120.020 119.800 -0.261 0.000 2.482 202 Q HA 0.003 4.344 4.340 0.000 0.000 0.209 202 Q C 1.726 177.490 176.000 -0.393 0.000 0.961 202 Q CA 1.029 56.695 55.803 -0.228 0.000 0.945 202 Q CB -0.952 27.754 28.738 -0.052 0.000 1.012 202 Q HN 0.332 nan 8.270 nan 0.000 0.515 203 S N -1.990 113.539 115.700 -0.285 0.000 2.539 203 S HA 0.133 4.603 4.470 0.000 0.000 0.221 203 S C 1.030 175.496 174.600 -0.225 0.000 0.987 203 S CA -0.456 57.573 58.200 -0.285 0.000 0.929 203 S CB -0.290 63.103 63.200 0.322 0.000 0.832 203 S HN 0.465 nan 8.310 nan 0.000 0.492 204 H N 0.774 119.653 119.070 -0.319 0.000 2.326 204 H HA 0.065 4.621 4.556 0.000 0.000 0.301 204 H C 0.491 175.841 175.328 0.037 0.000 1.081 204 H CA 0.949 56.939 56.048 -0.096 0.000 1.334 204 H CB -0.201 29.521 29.762 -0.066 0.000 1.385 204 H HN 0.368 nan 8.280 nan 0.000 0.504 205 F N 0.103 120.215 119.950 0.271 0.000 1.897 205 F HA -0.456 4.071 4.527 0.000 0.000 0.219 205 F C 1.742 177.672 175.800 0.216 0.000 0.336 205 F CA 1.103 59.251 58.000 0.246 0.000 0.735 205 F CB -0.718 38.466 39.000 0.307 0.000 2.719 205 F HN 0.213 nan 8.300 nan 0.000 0.502 206 D N -1.764 118.959 120.400 0.539 0.000 2.183 206 D HA -0.020 4.620 4.640 0.000 0.000 0.205 206 D C -0.145 176.283 176.300 0.213 0.000 0.962 206 D CA 1.600 55.825 54.000 0.374 0.000 0.849 206 D CB 0.021 41.145 40.800 0.541 0.000 0.978 206 D HN 0.212 nan 8.370 nan 0.000 0.488 207 W N 0.791 122.250 121.300 0.266 0.000 2.998 207 W HA 0.391 5.051 4.660 0.000 0.000 0.335 207 W C -0.552 176.009 176.519 0.070 0.000 1.110 207 W CA -0.952 56.481 57.345 0.146 0.000 1.230 207 W CB 1.318 30.867 29.460 0.149 0.000 1.405 207 W HN -0.351 nan 8.180 nan 0.000 0.493 208 V N 0.457 120.482 119.914 0.186 0.000 2.815 208 V HA 0.716 4.837 4.120 0.000 0.000 0.314 208 V C -0.289 175.836 176.094 0.052 0.000 1.064 208 V CA -1.671 60.671 62.300 0.071 0.000 0.952 208 V CB 2.002 33.784 31.823 -0.069 0.000 1.020 208 V HN 0.599 nan 8.190 nan 0.000 0.439 209 R N 3.027 123.537 120.500 0.018 0.000 2.505 209 R HA 0.396 4.736 4.340 0.000 0.000 0.284 209 R C -2.785 173.510 176.300 -0.008 0.000 1.324 209 R CA -1.558 54.539 56.100 -0.005 0.000 1.432 209 R CB 1.140 31.417 30.300 -0.039 0.000 1.107 209 R HN 0.611 nan 8.270 nan 0.000 0.587 210 P HA 0.060 nan 4.420 nan 0.000 0.276 210 P C -0.217 177.015 177.300 -0.113 0.000 1.243 210 P CA 0.239 63.287 63.100 -0.086 0.000 0.768 210 P CB 1.938 33.554 31.700 -0.140 0.000 0.856 211 G N 2.764 111.505 108.800 -0.099 0.000 2.560 211 G HA2 0.039 3.999 3.960 0.000 0.000 0.212 211 G HA3 0.039 3.999 3.960 0.000 0.000 0.212 211 G C 1.153 175.847 174.900 -0.343 0.000 2.038 211 G CA -0.239 44.739 45.100 -0.203 0.000 0.728 211 G HN 0.443 nan 8.290 nan 0.000 0.784 212 I N 0.373 120.809 120.570 -0.223 0.000 2.248 212 I HA -0.171 3.999 4.170 0.000 0.000 0.248 212 I C 2.444 178.496 176.117 -0.109 0.000 1.107 212 I CA 1.195 62.393 61.300 -0.171 0.000 1.373 212 I CB 0.092 37.858 38.000 -0.391 0.000 1.055 212 I HN 0.216 nan 8.210 nan 0.000 0.418 213 I N 0.175 120.657 120.570 -0.146 0.000 2.830 213 I HA -0.210 3.960 4.170 0.000 0.000 0.263 213 I C 1.905 177.910 176.117 -0.186 0.000 1.230 213 I CA 1.165 62.383 61.300 -0.137 0.000 1.480 213 I CB -0.320 37.582 38.000 -0.164 0.000 1.095 213 I HN 0.259 nan 8.210 nan 0.000 0.455 214 L N -0.616 120.403 121.223 -0.341 0.000 2.201 214 L HA -0.166 4.174 4.340 0.000 0.000 0.212 214 L C 1.208 177.701 176.870 -0.628 0.000 1.105 214 L CA 1.413 55.942 54.840 -0.519 0.000 0.775 214 L CB -0.321 41.286 42.059 -0.754 0.000 0.913 214 L HN 0.284 nan 8.230 nan 0.000 0.440 215 Y N -0.515 119.654 120.300 -0.219 0.000 2.493 215 Y HA 0.295 4.845 4.550 0.000 0.000 0.275 215 Y C 1.567 177.432 175.900 -0.059 0.000 1.183 215 Y CA 0.334 58.303 58.100 -0.218 0.000 1.258 215 Y CB -0.031 38.184 38.460 -0.409 0.000 1.108 215 Y HN 0.280 nan 8.280 nan 0.000 0.521 216 G N 0.639 109.455 108.800 0.026 0.000 2.176 216 G HA2 -0.241 3.719 3.960 0.000 0.000 0.252 216 G HA3 -0.241 3.719 3.960 0.000 0.000 0.252 216 G C -0.481 174.469 174.900 0.083 0.000 1.024 216 G CA 0.257 45.400 45.100 0.071 0.000 0.755 216 G HN 0.177 nan 8.290 nan 0.000 0.507 217 V N 0.073 120.020 119.914 0.054 0.000 2.604 217 V HA 0.721 4.841 4.120 0.000 0.000 0.305 217 V C 0.744 176.838 176.094 0.000 0.000 1.043 217 V CA -0.190 62.124 62.300 0.023 0.000 0.888 217 V CB 1.846 33.657 31.823 -0.019 0.000 0.995 217 V HN 0.562 nan 8.190 nan 0.000 0.429 218 S N 5.516 121.248 115.700 0.054 0.000 2.549 218 S HA 0.294 4.764 4.470 0.000 0.000 0.279 218 S C -1.198 173.419 174.600 0.028 0.000 1.321 218 S CA -0.953 57.302 58.200 0.091 0.000 1.054 218 S CB 1.123 64.463 63.200 0.232 0.000 0.899 218 S HN 0.668 nan 8.310 nan 0.000 0.497 219 P HA 0.110 nan 4.420 nan 0.000 0.231 219 P C -0.128 177.304 177.300 0.220 0.000 1.168 219 P CA 0.535 63.731 63.100 0.160 0.000 0.779 219 P CB -0.007 31.773 31.700 0.134 0.000 0.844 220 L N -0.315 120.999 121.223 0.152 0.000 2.399 220 L HA 0.357 4.697 4.340 0.000 0.000 0.265 220 L C 0.892 177.835 176.870 0.123 0.000 1.089 220 L CA -0.773 54.150 54.840 0.138 0.000 0.802 220 L CB 0.760 42.904 42.059 0.142 0.000 1.180 220 L HN -0.343 nan 8.230 nan 0.000 0.454 221 K N 1.714 122.171 120.400 0.095 0.000 2.805 221 K HA 0.105 4.425 4.320 0.000 0.000 0.227 221 K C -0.558 176.077 176.600 0.057 0.000 1.207 221 K CA -0.074 56.256 56.287 0.071 0.000 1.153 221 K CB 0.105 32.637 32.500 0.054 0.000 1.688 221 K HN 0.580 nan 8.250 nan 0.000 0.467 222 D N 0.053 120.492 120.400 0.065 0.000 2.513 222 D HA 0.061 4.701 4.640 0.000 0.000 0.222 222 D C 0.476 176.798 176.300 0.038 0.000 1.210 222 D CA -0.440 53.590 54.000 0.049 0.000 0.825 222 D CB 0.371 41.204 40.800 0.056 0.000 1.037 222 D HN 0.212 nan 8.370 nan 0.000 0.506 223 R N -0.445 120.078 120.500 0.039 0.000 3.489 223 R HA -0.136 4.205 4.340 0.000 0.000 0.489 223 R C 0.086 176.400 176.300 0.024 0.000 0.770 223 R CA 0.999 57.114 56.100 0.025 0.000 1.404 223 R CB -2.242 28.066 30.300 0.013 0.000 2.091 223 R HN 0.411 nan 8.270 nan 0.000 0.456 224 S N 0.757 116.483 115.700 0.042 0.000 2.585 224 S HA 0.394 4.864 4.470 0.000 0.000 0.273 224 S C 0.598 175.242 174.600 0.073 0.000 1.339 224 S CA 0.164 58.384 58.200 0.034 0.000 1.028 224 S CB 1.709 64.946 63.200 0.063 0.000 0.906 224 S HN 0.307 nan 8.310 nan 0.000 0.528 225 T N -1.747 112.833 114.554 0.043 0.000 0.000 225 T HA 0.668 5.018 4.350 0.000 0.000 0.000 225 T C 1.403 176.195 174.700 0.153 0.000 0.000 225 T CA -0.384 61.762 62.100 0.076 0.000 0.000 225 T CB 0.764 69.651 68.868 0.032 0.000 0.000 225 T HN 0.677 nan 8.240 nan 0.000 0.000 226 G N -0.242 108.650 108.800 0.153 0.000 2.448 226 G HA2 0.068 4.028 3.960 0.000 0.000 0.219 226 G HA3 0.068 4.028 3.960 0.000 0.000 0.219 226 G C 1.590 176.602 174.900 0.186 0.000 1.127 226 G CA 0.655 45.887 45.100 0.221 0.000 0.766 226 G HN 1.104 nan 8.290 nan 0.000 0.552 227 A N 0.684 123.547 122.820 0.072 0.000 2.121 227 A HA 0.059 4.379 4.320 0.000 0.000 0.218 227 A C 1.863 179.400 177.584 -0.079 0.000 1.154 227 A CA 1.709 53.754 52.037 0.014 0.000 0.679 227 A CB -0.219 18.778 19.000 -0.005 0.000 0.795 227 A HN 0.293 nan 8.150 nan 0.000 0.458 228 D N -1.400 118.872 120.400 -0.213 0.000 2.312 228 D HA -0.001 4.640 4.640 0.000 0.000 0.211 228 D C 0.450 176.265 176.300 -0.808 0.000 0.964 228 D CA 1.034 54.704 54.000 -0.550 0.000 0.877 228 D CB -0.117 40.194 40.800 -0.815 0.000 0.924 228 D HN 0.586 nan 8.370 nan 0.000 0.515 229 F N -1.659 118.298 119.950 0.013 0.000 2.724 229 F HA 0.347 4.874 4.527 0.000 0.000 0.310 229 F C 1.617 177.433 175.800 0.027 0.000 1.107 229 F CA -0.257 57.751 58.000 0.012 0.000 1.218 229 F CB 0.833 39.837 39.000 0.007 0.000 1.042 229 F HN -0.078 nan 8.300 nan 0.000 0.540 230 G N 0.330 109.207 108.800 0.129 0.000 2.143 230 G HA2 -0.287 3.674 3.960 0.000 0.000 0.248 230 G HA3 -0.287 3.674 3.960 0.000 0.000 0.248 230 G C -0.097 174.956 174.900 0.255 0.000 0.991 230 G CA -0.063 45.133 45.100 0.160 0.000 0.689 230 G HN 0.350 nan 8.290 nan 0.000 0.522 231 C N 0.890 120.316 119.300 0.211 0.000 2.341 231 C HA 0.666 5.127 4.460 0.000 0.000 0.338 231 C C 0.589 175.664 174.990 0.140 0.000 1.257 231 C CA -0.677 58.464 59.018 0.206 0.000 1.883 231 C CB 1.158 28.985 27.740 0.145 0.000 2.334 231 C HN 0.586 nan 8.230 nan 0.000 0.524 232 Q N 4.083 123.958 119.800 0.125 0.000 2.257 232 Q HA 0.322 4.663 4.340 0.000 0.000 0.255 232 Q C -2.307 173.738 176.000 0.074 0.000 0.920 232 Q CA -1.524 54.302 55.803 0.039 0.000 0.927 232 Q CB 1.272 29.970 28.738 -0.068 0.000 1.229 232 Q HN 0.513 nan 8.270 nan 0.000 0.433 233 P HA -0.070 nan 4.420 nan 0.000 0.267 233 P C -0.025 177.364 177.300 0.148 0.000 1.205 233 P CA 0.233 63.407 63.100 0.123 0.000 0.765 233 P CB 1.069 32.838 31.700 0.116 0.000 0.828 234 V N 3.461 123.506 119.914 0.219 0.000 2.949 234 V HA 0.059 4.180 4.120 0.000 0.000 0.245 234 V C 1.453 177.720 176.094 0.288 0.000 1.086 234 V CA 1.148 63.599 62.300 0.251 0.000 1.097 234 V CB -0.340 31.654 31.823 0.286 0.000 0.762 234 V HN 0.557 nan 8.190 nan 0.000 0.470 235 M N 0.301 120.108 119.600 0.345 0.000 2.363 235 M HA 0.451 4.931 4.480 0.000 0.000 0.343 235 M C -0.916 175.511 176.300 0.212 0.000 1.165 235 M CA 0.231 55.663 55.300 0.220 0.000 1.046 235 M CB 1.644 34.303 32.600 0.099 0.000 1.648 235 M HN 0.127 nan 8.290 nan 0.000 0.452 236 S N 4.595 120.340 115.700 0.074 0.000 2.707 236 S HA 0.453 4.923 4.470 0.000 0.000 0.303 236 S C -1.243 173.239 174.600 -0.197 0.000 1.132 236 S CA -0.679 57.523 58.200 0.004 0.000 1.046 236 S CB 1.400 64.595 63.200 -0.007 0.000 1.004 236 S HN 0.695 nan 8.310 nan 0.000 0.483 237 L N 5.461 126.379 121.223 -0.509 0.000 2.261 237 L HA 0.607 4.947 4.340 0.000 0.000 0.289 237 L C 0.310 176.919 176.870 -0.434 0.000 1.059 237 L CA 0.463 54.905 54.840 -0.662 0.000 0.816 237 L CB 0.193 41.398 42.059 -1.424 0.000 1.191 237 L HN 0.746 nan 8.230 nan 0.000 0.431 238 T N 1.246 115.630 114.554 -0.283 0.000 2.926 238 T HA 0.891 5.241 4.350 0.000 0.000 0.289 238 T C -0.222 174.371 174.700 -0.179 0.000 1.054 238 T CA -0.364 61.615 62.100 -0.202 0.000 1.015 238 T CB 1.880 70.663 68.868 -0.141 0.000 1.167 238 T HN 0.626 nan 8.240 nan 0.000 0.526 239 S N -0.454 115.156 115.700 -0.150 0.000 2.930 239 S HA 0.767 5.237 4.470 0.000 0.000 0.306 239 S C -1.602 172.933 174.600 -0.108 0.000 1.238 239 S CA -0.633 57.488 58.200 -0.132 0.000 1.000 239 S CB 0.899 64.007 63.200 -0.154 0.000 1.342 239 S HN 1.058 nan 8.310 nan 0.000 0.575 240 S N 0.184 115.824 115.700 -0.101 0.000 2.607 240 S HA 0.623 5.093 4.470 0.000 0.000 0.273 240 S C -1.508 173.040 174.600 -0.087 0.000 1.148 240 S CA -0.695 57.455 58.200 -0.084 0.000 0.833 240 S CB 1.193 64.352 63.200 -0.068 0.000 1.130 240 S HN 0.613 nan 8.310 nan 0.000 0.470 241 L N 2.305 123.482 121.223 -0.076 0.000 2.371 241 L HA 0.458 4.798 4.340 0.000 0.000 0.272 241 L C 0.862 177.693 176.870 -0.065 0.000 1.124 241 L CA -0.192 54.603 54.840 -0.075 0.000 0.816 241 L CB 0.513 42.531 42.059 -0.067 0.000 1.129 241 L HN 0.765 nan 8.230 nan 0.000 0.448 242 I N -0.341 120.189 120.570 -0.066 0.000 4.082 242 I HA 0.603 4.773 4.170 0.000 0.000 0.337 242 I C 0.287 176.376 176.117 -0.048 0.000 1.352 242 I CA -0.171 61.096 61.300 -0.055 0.000 1.097 242 I CB 0.576 38.541 38.000 -0.058 0.000 1.048 242 I HN 0.500 nan 8.210 nan 0.000 0.393 243 A N 0.503 123.293 122.820 -0.051 0.000 2.585 243 A HA 0.682 5.002 4.320 0.000 0.000 0.299 243 A C -1.518 176.040 177.584 -0.043 0.000 1.047 243 A CA -0.407 51.604 52.037 -0.042 0.000 0.723 243 A CB 1.494 20.470 19.000 -0.041 0.000 1.275 243 A HN -0.046 nan 8.150 nan 0.000 0.408 244 V N 2.899 122.795 119.914 -0.031 0.000 2.447 244 V HA 0.558 4.678 4.120 0.000 0.000 0.292 244 V C -0.124 175.964 176.094 -0.011 0.000 1.021 244 V CA -0.328 61.956 62.300 -0.026 0.000 0.850 244 V CB 1.475 33.284 31.823 -0.023 0.000 1.005 244 V HN 0.926 nan 8.190 nan 0.000 0.426 245 R N 2.668 123.166 120.500 -0.003 0.000 2.854 245 R HA 0.645 4.986 4.340 0.000 0.000 0.271 245 R C -0.797 175.533 176.300 0.050 0.000 0.996 245 R CA -1.015 55.097 56.100 0.020 0.000 0.961 245 R CB 2.023 32.337 30.300 0.024 0.000 1.182 245 R HN 0.500 nan 8.270 nan 0.000 0.479 246 E N 1.298 121.534 120.200 0.061 0.000 2.373 246 E HA 0.137 4.487 4.350 0.000 0.000 0.263 246 E C -0.769 175.925 176.600 0.157 0.000 1.073 246 E CA -0.006 56.444 56.400 0.083 0.000 0.894 246 E CB 1.018 30.747 29.700 0.048 0.000 1.008 246 E HN 0.417 nan 8.360 nan 0.000 0.420 247 H N -0.026 119.066 119.070 0.037 0.000 2.961 247 H HA 0.386 4.942 4.556 0.000 0.000 0.371 247 H C -0.990 174.364 175.328 0.042 0.000 1.190 247 H CA -0.598 55.481 56.048 0.052 0.000 1.138 247 H CB 1.234 31.053 29.762 0.096 0.000 1.816 247 H HN 0.173 nan 8.280 nan 0.000 0.551 248 K N 1.715 121.854 120.400 -0.436 0.000 2.295 248 K HA 0.710 5.031 4.320 0.000 0.000 0.239 248 K C -0.689 175.751 176.600 -0.267 0.000 0.991 248 K CA -1.054 55.086 56.287 -0.244 0.000 0.845 248 K CB 2.288 34.685 32.500 -0.171 0.000 1.197 248 K HN 0.659 nan 8.250 nan 0.000 0.441 249 A N -0.007 122.739 122.820 -0.124 0.000 2.466 249 A HA 0.422 4.742 4.320 0.000 0.000 0.238 249 A C 1.149 178.655 177.584 -0.129 0.000 1.074 249 A CA 1.045 53.023 52.037 -0.097 0.000 0.774 249 A CB -0.626 18.338 19.000 -0.060 0.000 1.015 249 A HN 0.931 nan 8.150 nan 0.000 0.498 250 G N 0.393 109.113 108.800 -0.134 0.000 2.212 250 G HA2 -0.243 3.717 3.960 0.000 0.000 0.266 250 G HA3 -0.243 3.717 3.960 0.000 0.000 0.266 250 G C 0.101 174.925 174.900 -0.128 0.000 0.978 250 G CA 0.779 45.803 45.100 -0.127 0.000 0.632 250 G HN 0.903 nan 8.290 nan 0.000 0.537 251 E N 2.091 122.197 120.200 -0.156 0.000 2.259 251 E HA 0.401 4.751 4.350 0.000 0.000 0.281 251 E C -2.095 174.558 176.600 0.088 0.000 1.027 251 E CA -1.725 54.611 56.400 -0.106 0.000 0.838 251 E CB 1.756 31.241 29.700 -0.358 0.000 1.066 251 E HN 0.288 nan 8.360 nan 0.000 0.401 252 P HA 0.188 nan 4.420 nan 0.000 0.278 252 P C -0.723 176.732 177.300 0.260 0.000 1.266 252 P CA -0.399 62.782 63.100 0.134 0.000 0.807 252 P CB 1.151 32.896 31.700 0.075 0.000 1.094 253 V N -0.393 119.686 119.914 0.275 0.000 2.760 253 V HA 0.659 4.779 4.120 0.000 0.000 0.309 253 V C 0.476 176.637 176.094 0.113 0.000 1.077 253 V CA 0.250 62.667 62.300 0.195 0.000 0.910 253 V CB 0.929 32.877 31.823 0.208 0.000 1.008 253 V HN 1.142 nan 8.190 nan 0.000 0.424 254 G N 3.031 111.830 108.800 -0.002 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 -0.792 174.088 174.900 -0.034 0.000 1.372 254 G CA -0.513 44.534 45.100 -0.089 0.000 0.862 254 G HN 0.757 nan 8.290 nan 0.000 0.547 255 Y N 0.902 121.245 120.300 0.071 0.000 2.610 255 Y HA 0.318 4.867 4.550 -0.000 0.000 0.332 255 Y C 1.961 177.904 175.900 0.071 0.000 1.201 255 Y CA 1.611 59.752 58.100 0.068 0.000 1.465 255 Y CB 0.681 39.183 38.460 0.071 0.000 1.283 255 Y HN 2.115 nan 8.280 nan 0.000 0.563 256 G N 1.295 110.237 108.800 0.237 0.000 2.189 256 G HA2 -0.198 3.762 3.960 0.000 0.000 0.267 256 G HA3 -0.198 3.762 3.960 0.000 0.000 0.267 256 G C 1.053 176.025 174.900 0.120 0.000 0.975 256 G CA 0.493 45.682 45.100 0.150 0.000 0.644 256 G HN 1.835 nan 8.290 nan 0.000 0.537 257 G N -1.115 107.759 108.800 0.123 0.000 2.321 257 G HA2 -0.176 3.784 3.960 0.000 0.000 0.287 257 G HA3 -0.176 3.784 3.960 0.000 0.000 0.287 257 G C 1.184 176.153 174.900 0.115 0.000 1.018 257 G CA 1.551 46.714 45.100 0.105 0.000 0.855 257 G HN 1.440 nan 8.290 nan 0.000 0.507 258 T N -1.733 112.910 114.554 0.147 0.000 2.737 258 T HA -0.116 4.234 4.350 0.000 0.000 0.269 258 T C 0.818 175.653 174.700 0.224 0.000 1.040 258 T CA 1.829 64.028 62.100 0.164 0.000 1.142 258 T CB 0.041 69.012 68.868 0.171 0.000 0.861 258 T HN 0.642 nan 8.240 nan 0.000 0.456 259 W N 0.820 122.141 121.300 0.034 0.000 2.785 259 W HA 0.548 5.209 4.660 0.001 0.000 0.333 259 W C -1.963 174.581 176.519 0.042 0.000 1.062 259 W CA -0.989 56.374 57.345 0.030 0.000 1.233 259 W CB 1.377 30.845 29.460 0.014 0.000 1.413 259 W HN -0.324 nan 8.180 nan 0.000 0.489 260 V N 5.045 124.506 119.914 -0.756 0.000 2.540 260 V HA 0.365 4.485 4.120 0.000 0.000 0.302 260 V C 0.014 175.361 176.094 -1.245 0.000 1.035 260 V CA -0.943 60.934 62.300 -0.705 0.000 0.873 260 V CB 1.381 33.001 31.823 -0.339 0.000 0.992 260 V HN 0.540 nan 8.190 nan 0.000 0.428 261 S N 2.389 117.471 115.700 -1.032 0.000 2.565 261 S HA 0.230 4.700 4.470 0.000 0.000 0.276 261 S C 0.869 175.284 174.600 -0.308 0.000 1.326 261 S CA -0.312 57.442 58.200 -0.744 0.000 1.045 261 S CB 0.735 63.887 63.200 -0.079 0.000 0.918 261 S HN 0.830 nan 8.310 nan 0.000 0.505 262 E N 2.025 122.119 120.200 -0.176 0.000 2.474 262 E HA 0.098 4.448 4.350 0.000 0.000 0.195 262 E C -0.108 176.477 176.600 -0.025 0.000 1.039 262 E CA 0.005 56.352 56.400 -0.087 0.000 0.881 262 E CB 0.363 30.031 29.700 -0.053 0.000 0.970 262 E HN 0.577 nan 8.360 nan 0.000 0.486 263 R N -0.511 119.999 120.500 0.015 0.000 2.734 263 R HA 0.324 4.665 4.340 0.000 0.000 0.271 263 R C -1.472 174.871 176.300 0.072 0.000 1.021 263 R CA -0.913 55.212 56.100 0.041 0.000 0.893 263 R CB 0.155 30.489 30.300 0.057 0.000 1.244 263 R HN -0.306 nan 8.270 nan 0.000 0.464 264 D N 0.340 120.769 120.400 0.048 0.000 2.424 264 D HA 0.407 5.047 4.640 0.000 0.000 0.244 264 D C -0.306 176.054 176.300 0.099 0.000 1.134 264 D CA 0.644 54.677 54.000 0.055 0.000 0.881 264 D CB 1.427 42.243 40.800 0.026 0.000 1.191 264 D HN 0.565 nan 8.370 nan 0.000 0.445 265 T N 1.223 115.865 114.554 0.146 0.000 2.648 265 T HA 0.512 4.862 4.350 0.000 0.000 0.304 265 T C -1.348 173.432 174.700 0.134 0.000 1.312 265 T CA -0.718 61.465 62.100 0.139 0.000 1.023 265 T CB 0.955 69.933 68.868 0.184 0.000 1.612 265 T HN 0.269 nan 8.240 nan 0.000 0.487 266 R N 1.161 121.713 120.500 0.087 0.000 2.534 266 R HA 0.665 5.005 4.340 0.000 0.000 0.301 266 R C -0.990 175.317 176.300 0.012 0.000 0.961 266 R CA -0.708 55.425 56.100 0.056 0.000 0.871 266 R CB 1.584 31.900 30.300 0.027 0.000 1.170 266 R HN 0.430 nan 8.270 nan 0.000 0.446 267 L N 1.483 122.698 121.223 -0.012 0.000 2.325 267 L HA 0.605 4.945 4.340 0.000 0.000 0.278 267 L C 0.673 177.496 176.870 -0.078 0.000 1.023 267 L CA -0.828 53.960 54.840 -0.086 0.000 0.811 267 L CB 1.935 43.906 42.059 -0.147 0.000 1.249 267 L HN 0.706 nan 8.230 nan 0.000 0.431 268 G N 1.662 110.400 108.800 -0.103 0.000 2.400 268 G HA2 0.591 4.551 3.960 0.000 0.000 0.333 268 G HA3 0.591 4.551 3.960 0.000 0.000 0.333 268 G C -1.059 173.774 174.900 -0.111 0.000 1.143 268 G CA -0.357 44.687 45.100 -0.092 0.000 0.914 268 G HN 0.289 nan 8.290 nan 0.000 0.480 269 V N 2.003 121.858 119.914 -0.098 0.000 2.409 269 V HA 0.375 4.495 4.120 0.000 0.000 0.291 269 V C 0.008 176.036 176.094 -0.109 0.000 1.020 269 V CA -0.651 61.585 62.300 -0.107 0.000 0.848 269 V CB 1.444 33.213 31.823 -0.090 0.000 0.990 269 V HN 0.562 nan 8.190 nan 0.000 0.430 270 V N 3.480 123.315 119.914 -0.132 0.000 2.539 270 V HA 0.554 4.674 4.120 0.000 0.000 0.292 270 V C 0.838 176.850 176.094 -0.137 0.000 1.045 270 V CA -0.510 61.704 62.300 -0.142 0.000 0.945 270 V CB 1.684 33.395 31.823 -0.185 0.000 0.993 270 V HN 0.967 nan 8.190 nan 0.000 0.464 271 A N 5.597 128.343 122.820 -0.124 0.000 3.063 271 A HA 0.638 4.958 4.320 0.000 0.000 0.263 271 A C -0.139 177.365 177.584 -0.133 0.000 1.736 271 A CA 0.094 52.064 52.037 -0.113 0.000 1.408 271 A CB -0.840 18.104 19.000 -0.093 0.000 1.108 271 A HN 0.841 nan 8.150 nan 0.000 0.621 272 M N 0.808 120.315 119.600 -0.154 0.000 2.365 272 M HA 0.627 5.107 4.480 0.000 0.000 0.288 272 M C -0.423 175.783 176.300 -0.156 0.000 1.152 272 M CA 0.161 55.359 55.300 -0.171 0.000 0.948 272 M CB 1.566 34.011 32.600 -0.257 0.000 1.729 272 M HN 0.552 nan 8.290 nan 0.000 0.487 273 G N 2.112 110.856 108.800 -0.094 0.000 2.706 273 G HA2 0.388 4.348 3.960 0.000 0.000 0.307 273 G HA3 0.388 4.348 3.960 0.000 0.000 0.307 273 G C -0.776 174.148 174.900 0.039 0.000 1.307 273 G CA -0.086 44.969 45.100 -0.074 0.000 0.790 273 G HN 0.970 nan 8.290 nan 0.000 0.503 274 Y N -0.917 119.456 120.300 0.122 0.000 2.583 274 Y HA 0.306 4.856 4.550 0.000 0.000 0.293 274 Y C 2.002 177.942 175.900 0.066 0.000 1.157 274 Y CA 0.589 58.754 58.100 0.109 0.000 1.315 274 Y CB -0.064 38.450 38.460 0.091 0.000 1.021 274 Y HN 0.439 nan 8.280 nan 0.000 0.536 275 G N 0.204 108.933 108.800 -0.118 0.000 2.744 275 G HA2 -0.096 3.864 3.960 0.000 0.000 0.211 275 G HA3 -0.096 3.864 3.960 0.000 0.000 0.211 275 G C 1.039 175.944 174.900 0.008 0.000 1.143 275 G CA 0.686 45.765 45.100 -0.036 0.000 0.788 275 G HN 0.439 nan 8.290 nan 0.000 0.534 276 D N -0.630 119.783 120.400 0.021 0.000 2.423 276 D HA 0.167 4.807 4.640 0.000 0.000 0.212 276 D C 1.857 178.194 176.300 0.062 0.000 1.060 276 D CA 0.929 54.941 54.000 0.020 0.000 0.872 276 D CB 0.978 41.770 40.800 -0.013 0.000 1.012 276 D HN 0.371 nan 8.370 nan 0.000 0.503 277 G N 0.813 109.686 108.800 0.123 0.000 2.227 277 G HA2 -0.228 3.732 3.960 0.000 0.000 0.168 277 G HA3 -0.228 3.732 3.960 0.000 0.000 0.168 277 G C -0.127 174.885 174.900 0.186 0.000 1.006 277 G CA -0.517 44.668 45.100 0.141 0.000 0.684 277 G HN 0.275 nan 8.290 nan 0.000 0.489 278 Y N 4.018 124.385 120.300 0.113 0.000 2.465 278 Y HA 0.467 5.017 4.550 0.000 0.000 0.331 278 Y C -1.597 174.419 175.900 0.192 0.000 1.102 278 Y CA -1.564 56.624 58.100 0.147 0.000 1.358 278 Y CB 0.889 39.387 38.460 0.064 0.000 1.213 278 Y HN 0.074 nan 8.280 nan 0.000 0.525 279 P HA -0.072 nan 4.420 nan 0.000 0.260 279 P C 0.032 177.396 177.300 0.106 0.000 1.185 279 P CA 0.350 63.406 63.100 -0.073 0.000 0.763 279 P CB 0.666 32.255 31.700 -0.184 0.000 0.776 280 R N 3.899 124.470 120.500 0.117 0.000 2.189 280 R HA -0.077 4.263 4.340 0.000 0.000 0.223 280 R C 1.842 178.194 176.300 0.088 0.000 1.092 280 R CA 1.296 57.481 56.100 0.142 0.000 0.989 280 R CB -0.412 29.805 30.300 -0.139 0.000 0.876 280 R HN 0.498 nan 8.270 nan 0.000 0.457 281 A N 0.731 123.572 122.820 0.035 0.000 2.167 281 A HA 0.218 4.538 4.320 0.000 0.000 0.214 281 A C 0.958 178.575 177.584 0.055 0.000 1.151 281 A CA 0.583 52.636 52.037 0.028 0.000 0.735 281 A CB -0.249 18.748 19.000 -0.004 0.000 0.802 281 A HN 0.405 nan 8.150 nan 0.000 0.467 282 A N 2.031 124.904 122.820 0.089 0.000 2.553 282 A HA 0.412 4.732 4.320 0.000 0.000 0.258 282 A C -1.906 175.746 177.584 0.113 0.000 1.069 282 A CA -0.589 51.523 52.037 0.125 0.000 0.767 282 A CB -0.390 18.779 19.000 0.282 0.000 0.997 282 A HN 0.394 nan 8.150 nan 0.000 0.512 283 P HA 0.196 nan 4.420 nan 0.000 0.276 283 P C -0.144 177.190 177.300 0.057 0.000 1.244 283 P CA -0.431 62.712 63.100 0.072 0.000 0.801 283 P CB 0.828 32.566 31.700 0.063 0.000 1.006 284 S N 0.077 115.807 115.700 0.049 0.000 2.558 284 S HA 0.333 4.803 4.470 0.000 0.000 0.288 284 S C 1.515 176.114 174.600 -0.002 0.000 1.318 284 S CA 1.283 59.473 58.200 -0.017 0.000 1.056 284 S CB -0.457 62.759 63.200 0.027 0.000 0.853 284 S HN 0.936 nan 8.310 nan 0.000 0.505 285 G N 2.300 111.067 108.800 -0.055 0.000 2.232 285 G HA2 -0.242 3.718 3.960 0.000 0.000 0.226 285 G HA3 -0.242 3.718 3.960 0.000 0.000 0.226 285 G C 0.260 175.163 174.900 0.006 0.000 0.996 285 G CA 0.006 45.099 45.100 -0.012 0.000 0.626 285 G HN 0.766 nan 8.290 nan 0.000 0.509 286 T N 4.857 119.426 114.554 0.024 0.000 2.934 286 T HA 0.432 4.782 4.350 0.000 0.000 0.306 286 T C -1.867 172.862 174.700 0.048 0.000 1.042 286 T CA 0.422 62.559 62.100 0.062 0.000 1.145 286 T CB 1.418 70.358 68.868 0.121 0.000 0.982 286 T HN 0.311 nan 8.240 nan 0.000 0.544 287 P HA 0.390 nan 4.420 nan 0.000 0.275 287 P C -1.051 176.286 177.300 0.062 0.000 1.227 287 P CA -0.328 62.800 63.100 0.048 0.000 0.781 287 P CB 0.800 32.533 31.700 0.054 0.000 0.906 288 V N 3.935 123.859 119.914 0.016 0.000 2.841 288 V HA 0.321 4.441 4.120 0.000 0.000 0.310 288 V C 0.096 176.180 176.094 -0.016 0.000 1.090 288 V CA -0.824 61.472 62.300 -0.007 0.000 0.930 288 V CB 2.323 34.103 31.823 -0.073 0.000 1.014 288 V HN 0.360 nan 8.190 nan 0.000 0.425 289 L N 4.155 125.370 121.223 -0.015 0.000 2.264 289 L HA 0.613 4.953 4.340 0.000 0.000 0.289 289 L C -0.738 176.107 176.870 -0.041 0.000 1.044 289 L CA -0.622 54.207 54.840 -0.019 0.000 0.807 289 L CB 1.591 43.647 42.059 -0.004 0.000 1.192 289 L HN 0.342 nan 8.230 nan 0.000 0.425 290 V N 3.812 123.702 119.914 -0.041 0.000 2.378 290 V HA 0.281 4.401 4.120 0.000 0.000 0.288 290 V C 0.200 176.273 176.094 -0.035 0.000 1.016 290 V CA -0.678 61.593 62.300 -0.048 0.000 0.840 290 V CB 1.263 33.053 31.823 -0.055 0.000 0.994 290 V HN 0.883 nan 8.190 nan 0.000 0.431 291 N N 4.047 122.727 118.700 -0.034 0.000 2.740 291 N HA -0.203 4.537 4.740 0.000 0.000 0.248 291 N C 1.171 176.669 175.510 -0.020 0.000 1.062 291 N CA 1.320 54.354 53.050 -0.026 0.000 0.704 291 N CB -0.864 37.609 38.487 -0.024 0.000 0.968 291 N HN 1.524 nan 8.380 nan 0.000 0.547 292 G N -0.410 108.378 108.800 -0.019 0.000 2.203 292 G HA2 -0.357 3.603 3.960 0.000 0.000 0.263 292 G HA3 -0.357 3.603 3.960 0.000 0.000 0.263 292 G C -0.018 174.878 174.900 -0.008 0.000 1.012 292 G CA 0.794 45.888 45.100 -0.011 0.000 0.749 292 G HN 0.670 nan 8.290 nan 0.000 0.512 293 R N 0.480 120.973 120.500 -0.012 0.000 2.561 293 R HA 0.440 4.780 4.340 0.000 0.000 0.297 293 R C -0.476 175.817 176.300 -0.012 0.000 0.969 293 R CA -0.668 55.426 56.100 -0.009 0.000 0.879 293 R CB 1.151 31.444 30.300 -0.011 0.000 1.178 293 R HN 0.363 nan 8.270 nan 0.000 0.445 294 E N 3.731 123.928 120.200 -0.005 0.000 2.324 294 E HA 0.214 4.564 4.350 0.000 0.000 0.271 294 E C -0.613 175.978 176.600 -0.015 0.000 1.028 294 E CA -0.390 56.006 56.400 -0.005 0.000 0.890 294 E CB 0.798 30.502 29.700 0.006 0.000 1.004 294 E HN 0.418 nan 8.360 nan 0.000 0.431 295 V N 2.153 122.049 119.914 -0.029 0.000 2.962 295 V HA 0.712 4.832 4.120 0.000 0.000 0.313 295 V C -2.658 173.399 176.094 -0.062 0.000 1.099 295 V CA -2.366 59.905 62.300 -0.047 0.000 0.971 295 V CB 1.672 33.456 31.823 -0.064 0.000 1.028 295 V HN 0.623 nan 8.190 nan 0.000 0.430 296 P HA 0.517 nan 4.420 nan 0.000 0.286 296 P C -0.479 176.711 177.300 -0.183 0.000 1.261 296 P CA -0.550 62.487 63.100 -0.106 0.000 0.821 296 P CB 1.704 33.346 31.700 -0.098 0.000 1.013 297 I N 2.099 122.574 120.570 -0.157 0.000 2.529 297 I HA 0.138 4.308 4.170 0.000 0.000 0.284 297 I C 0.524 176.439 176.117 -0.336 0.000 1.082 297 I CA -0.391 60.791 61.300 -0.197 0.000 1.406 297 I CB 1.066 39.015 38.000 -0.086 0.000 1.405 297 I HN 0.155 nan 8.210 nan 0.000 0.548 298 V N 3.150 122.772 119.914 -0.486 0.000 2.483 298 V HA 0.973 5.094 4.120 0.000 0.000 0.297 298 V C 0.090 175.945 176.094 -0.399 0.000 1.027 298 V CA -0.249 61.541 62.300 -0.849 0.000 0.855 298 V CB 0.672 31.409 31.823 -1.810 0.000 0.995 298 V HN 1.128 nan 8.190 nan 0.000 0.424 299 G N 3.417 112.140 108.800 -0.128 0.000 2.796 299 G HA2 -0.116 3.844 3.960 0.000 0.000 0.571 299 G HA3 -0.116 3.844 3.960 0.000 0.000 0.571 299 G C -0.371 174.560 174.900 0.050 0.000 1.370 299 G CA -0.679 44.460 45.100 0.065 0.000 0.856 299 G HN 1.015 nan 8.290 nan 0.000 0.538 300 R N -0.554 120.009 120.500 0.105 0.000 2.489 300 R HA 0.284 4.625 4.340 0.000 0.000 0.287 300 R C 0.872 177.252 176.300 0.134 0.000 1.053 300 R CA -0.331 55.855 56.100 0.144 0.000 1.036 300 R CB 0.617 31.048 30.300 0.218 0.000 0.966 300 R HN 0.605 nan 8.270 nan 0.000 0.432 301 V N 3.969 123.980 119.914 0.162 0.000 2.557 301 V HA -0.017 4.103 4.120 0.000 0.000 0.301 301 V C 1.095 177.360 176.094 0.286 0.000 1.026 301 V CA 0.378 62.795 62.300 0.196 0.000 1.137 301 V CB 0.441 32.437 31.823 0.289 0.000 0.917 301 V HN 0.843 nan 8.190 nan 0.000 0.484 302 A N 5.216 128.144 122.820 0.180 0.000 2.298 302 A HA 0.609 4.930 4.320 0.000 0.000 0.302 302 A C 1.152 178.566 177.584 -0.284 0.000 1.177 302 A CA -0.411 51.731 52.037 0.174 0.000 0.912 302 A CB 0.698 19.792 19.000 0.157 0.000 1.331 302 A HN 0.854 nan 8.150 nan 0.000 0.504 303 M N -0.764 118.479 119.600 -0.595 0.000 2.159 303 M HA -0.121 4.359 4.480 0.000 0.000 0.263 303 M C 0.077 176.072 176.300 -0.508 0.000 1.063 303 M CA 2.242 56.871 55.300 -1.118 0.000 1.110 303 M CB -0.097 32.151 32.600 -0.588 0.000 1.374 303 M HN 0.738 nan 8.290 nan 0.000 0.411 304 D N -1.108 119.138 120.400 -0.257 0.000 2.500 304 D HA 0.245 4.885 4.640 0.000 0.000 0.218 304 D C 0.133 176.356 176.300 -0.128 0.000 1.140 304 D CA 0.297 54.201 54.000 -0.160 0.000 0.830 304 D CB 0.793 41.527 40.800 -0.110 0.000 1.055 304 D HN 0.367 nan 8.370 nan 0.000 0.512 305 M N 0.599 120.127 119.600 -0.119 0.000 2.593 305 M HA 0.501 4.982 4.480 0.000 0.000 0.290 305 M C -1.321 174.914 176.300 -0.109 0.000 1.244 305 M CA -0.658 54.575 55.300 -0.113 0.000 0.857 305 M CB 3.441 35.981 32.600 -0.101 0.000 1.738 305 M HN -0.303 nan 8.290 nan 0.000 0.461 306 I N 0.521 121.008 120.570 -0.139 0.000 2.533 306 I HA 0.428 4.598 4.170 0.000 0.000 0.290 306 I C -1.232 174.790 176.117 -0.158 0.000 1.056 306 I CA -0.496 60.711 61.300 -0.154 0.000 1.057 306 I CB 2.143 39.996 38.000 -0.244 0.000 1.240 306 I HN 0.677 nan 8.210 nan 0.000 0.423 307 C N 5.783 124.986 119.300 -0.162 0.000 2.376 307 C HA 0.794 5.254 4.460 0.000 0.000 0.335 307 C C 0.039 174.888 174.990 -0.236 0.000 1.229 307 C CA -0.609 58.295 59.018 -0.190 0.000 1.867 307 C CB 1.060 28.681 27.740 -0.197 0.000 2.319 307 C HN 0.540 nan 8.230 nan 0.000 0.515 308 V N -0.168 119.608 119.914 -0.230 0.000 2.962 308 V HA 0.624 4.744 4.120 0.000 0.000 0.313 308 V C -0.991 174.954 176.094 -0.249 0.000 1.099 308 V CA -0.455 61.699 62.300 -0.242 0.000 0.971 308 V CB 1.959 33.678 31.823 -0.173 0.000 1.028 308 V HN 0.731 nan 8.190 nan 0.000 0.430 309 D N 2.072 122.312 120.400 -0.268 0.000 2.347 309 D HA 0.462 5.102 4.640 0.000 0.000 0.235 309 D C 0.661 176.903 176.300 -0.097 0.000 1.149 309 D CA -0.058 53.824 54.000 -0.196 0.000 0.850 309 D CB 1.405 42.078 40.800 -0.212 0.000 1.061 309 D HN 0.637 nan 8.370 nan 0.000 0.487 310 L N 2.589 123.775 121.223 -0.062 0.000 2.253 310 L HA 0.364 4.704 4.340 0.000 0.000 0.205 310 L C 1.367 178.233 176.870 -0.007 0.000 1.078 310 L CA 0.361 55.179 54.840 -0.036 0.000 0.805 310 L CB -0.242 41.796 42.059 -0.035 0.000 0.963 310 L HN 0.606 nan 8.230 nan 0.000 0.459 311 G N -1.014 107.794 108.800 0.014 0.000 2.406 311 G HA2 -0.075 3.885 3.960 0.000 0.000 0.680 311 G HA3 -0.075 3.885 3.960 0.000 0.000 0.680 311 G C -2.693 172.229 174.900 0.036 0.000 1.338 311 G CA -0.666 44.453 45.100 0.032 0.000 0.941 311 G HN -0.240 nan 8.290 nan 0.000 0.633 312 P HA -0.030 nan 4.420 nan 0.000 0.215 312 P C 1.112 178.428 177.300 0.028 0.000 1.157 312 P CA 1.484 64.609 63.100 0.041 0.000 0.863 312 P CB 0.217 31.940 31.700 0.038 0.000 0.787 313 Q N -1.198 118.614 119.800 0.020 0.000 2.186 313 Q HA 0.380 4.720 4.340 0.000 0.000 0.241 313 Q C 0.260 176.265 176.000 0.009 0.000 0.849 313 Q CA -0.419 55.392 55.803 0.014 0.000 1.053 313 Q CB 0.175 28.920 28.738 0.011 0.000 1.146 313 Q HN 0.079 nan 8.270 nan 0.000 0.475 314 A N 0.918 123.743 122.820 0.008 0.000 2.462 314 A HA 0.148 4.468 4.320 0.000 0.000 0.243 314 A C 0.644 178.226 177.584 -0.002 0.000 1.076 314 A CA 0.088 52.126 52.037 0.002 0.000 0.773 314 A CB 0.413 19.412 19.000 -0.001 0.000 1.010 314 A HN 0.259 nan 8.150 nan 0.000 0.493 315 Q N 0.551 120.348 119.800 -0.006 0.000 2.157 315 Q HA 0.069 4.409 4.340 0.000 0.000 0.229 315 Q C -0.702 175.291 176.000 -0.012 0.000 0.827 315 Q CA -0.236 55.563 55.803 -0.007 0.000 1.055 315 Q CB 0.374 29.109 28.738 -0.006 0.000 1.157 315 Q HN 0.818 nan 8.270 nan 0.000 0.482 316 D N 1.540 121.930 120.400 -0.016 0.000 2.368 316 D HA 0.155 4.795 4.640 0.000 0.000 0.240 316 D C 0.066 176.353 176.300 -0.022 0.000 1.169 316 D CA 0.689 54.676 54.000 -0.022 0.000 0.906 316 D CB 0.987 41.769 40.800 -0.030 0.000 1.187 316 D HN -0.027 nan 8.370 nan 0.000 0.435 317 K N -0.315 120.069 120.400 -0.026 0.000 2.533 317 K HA 0.530 4.850 4.320 0.000 0.000 0.272 317 K C -1.011 175.571 176.600 -0.031 0.000 0.985 317 K CA -0.988 55.284 56.287 -0.025 0.000 0.876 317 K CB 1.914 34.403 32.500 -0.020 0.000 1.452 317 K HN 0.438 nan 8.250 nan 0.000 0.439 318 A N 0.335 123.137 122.820 -0.031 0.000 2.567 318 A HA 0.367 4.687 4.320 0.000 0.000 0.240 318 A C 1.181 178.745 177.584 -0.034 0.000 1.053 318 A CA 1.635 53.651 52.037 -0.035 0.000 0.755 318 A CB -0.958 18.024 19.000 -0.031 0.000 0.978 318 A HN 1.016 nan 8.150 nan 0.000 0.507 319 G N 2.012 110.788 108.800 -0.040 0.000 2.254 319 G HA2 -0.177 3.783 3.960 0.000 0.000 0.225 319 G HA3 -0.177 3.783 3.960 0.000 0.000 0.225 319 G C -0.034 174.843 174.900 -0.040 0.000 1.003 319 G CA 0.213 45.291 45.100 -0.038 0.000 0.622 319 G HN 0.820 nan 8.290 nan 0.000 0.507 320 D N 3.081 123.456 120.400 -0.040 0.000 2.399 320 D HA 0.409 5.049 4.640 0.000 0.000 0.241 320 D C -1.751 174.520 176.300 -0.049 0.000 1.133 320 D CA -0.757 53.219 54.000 -0.040 0.000 0.890 320 D CB 1.015 41.792 40.800 -0.038 0.000 1.201 320 D HN 0.255 nan 8.370 nan 0.000 0.432 321 P HA 0.020 nan 4.420 nan 0.000 0.268 321 P C -0.657 176.607 177.300 -0.062 0.000 1.204 321 P CA -0.129 62.939 63.100 -0.054 0.000 0.768 321 P CB 0.745 32.419 31.700 -0.044 0.000 0.842 322 V N 5.182 125.049 119.914 -0.078 0.000 2.656 322 V HA 0.437 4.557 4.120 0.000 0.000 0.307 322 V C 0.396 176.429 176.094 -0.101 0.000 1.051 322 V CA -0.670 61.575 62.300 -0.091 0.000 0.893 322 V CB 2.121 33.874 31.823 -0.116 0.000 0.999 322 V HN 0.408 nan 8.190 nan 0.000 0.426 323 I N 4.766 125.285 120.570 -0.085 0.000 2.410 323 I HA 0.268 4.439 4.170 0.000 0.000 0.286 323 I C 0.458 176.531 176.117 -0.074 0.000 1.009 323 I CA -0.495 60.755 61.300 -0.083 0.000 1.111 323 I CB 1.922 39.902 38.000 -0.033 0.000 1.262 323 I HN 0.457 nan 8.210 nan 0.000 0.443 324 L N 5.617 126.752 121.223 -0.147 0.000 2.131 324 L HA 0.063 4.403 4.340 0.000 0.000 0.206 324 L C -0.082 176.903 176.870 0.190 0.000 1.087 324 L CA 1.394 56.189 54.840 -0.075 0.000 0.767 324 L CB -0.790 41.111 42.059 -0.262 0.000 0.917 324 L HN 0.774 nan 8.230 nan 0.000 0.441 325 W N -2.851 118.484 121.300 0.058 0.000 3.499 325 W HA 0.542 5.202 4.660 0.000 0.000 0.288 325 W C -0.269 176.267 176.519 0.028 0.000 1.258 325 W CA -0.443 56.931 57.345 0.049 0.000 1.203 325 W CB 0.034 29.530 29.460 0.061 0.000 1.325 325 W HN 0.079 nan 8.180 nan 0.000 0.564 326 G N 0.232 109.239 108.800 0.344 0.000 2.251 326 G HA2 -0.102 3.858 3.960 0.000 0.000 0.058 326 G HA3 -0.102 3.858 3.960 0.000 0.000 0.058 326 G C 0.473 175.455 174.900 0.137 0.000 0.922 326 G CA 0.257 45.492 45.100 0.225 0.000 1.133 326 G HN 0.872 nan 8.290 nan 0.000 0.410 327 E N 0.205 120.455 120.200 0.084 0.000 2.019 327 E HA -0.031 4.319 4.350 0.000 0.000 0.208 327 E C 2.097 178.728 176.600 0.051 0.000 1.030 327 E CA 2.037 58.470 56.400 0.056 0.000 0.856 327 E CB -0.719 29.000 29.700 0.032 0.000 0.781 327 E HN 0.660 nan 8.360 nan 0.000 0.471 328 G N -0.128 108.699 108.800 0.045 0.000 3.383 328 G HA2 0.280 4.240 3.960 0.000 0.000 0.251 328 G HA3 0.280 4.240 3.960 0.000 0.000 0.251 328 G C -0.367 174.566 174.900 0.054 0.000 1.203 328 G CA -0.235 44.889 45.100 0.039 0.000 0.852 328 G HN 0.183 nan 8.290 nan 0.000 0.531 329 L N 0.228 121.500 121.223 0.081 0.000 2.564 329 L HA 0.428 4.768 4.340 0.000 0.000 0.259 329 L C -2.703 174.250 176.870 0.138 0.000 1.101 329 L CA -1.709 53.194 54.840 0.104 0.000 0.900 329 L CB 2.027 44.160 42.059 0.123 0.000 1.110 329 L HN -0.217 nan 8.230 nan 0.000 0.468 330 P HA 0.009 nan 4.420 nan 0.000 0.265 330 P C 1.026 178.332 177.300 0.009 0.000 1.187 330 P CA 0.185 63.321 63.100 0.060 0.000 0.766 330 P CB 1.025 32.743 31.700 0.031 0.000 0.820 331 V N 2.929 122.773 119.914 -0.116 0.000 2.720 331 V HA -0.252 3.868 4.120 0.000 0.000 0.256 331 V C 1.584 177.520 176.094 -0.263 0.000 1.082 331 V CA 2.073 64.119 62.300 -0.423 0.000 1.101 331 V CB -0.879 30.432 31.823 -0.854 0.000 0.693 331 V HN 0.505 nan 8.190 nan 0.000 0.479 332 E N -0.321 119.801 120.200 -0.129 0.000 2.150 332 E HA -0.141 4.209 4.350 0.000 0.000 0.193 332 E C 2.432 179.006 176.600 -0.042 0.000 0.985 332 E CA 0.807 57.163 56.400 -0.072 0.000 0.814 332 E CB -0.301 29.387 29.700 -0.021 0.000 0.752 332 E HN 0.356 nan 8.360 nan 0.000 0.466 333 R N 0.570 121.058 120.500 -0.020 0.000 2.081 333 R HA -0.086 4.254 4.340 0.000 0.000 0.235 333 R C 1.830 178.135 176.300 0.008 0.000 1.131 333 R CA 0.961 57.065 56.100 0.006 0.000 0.960 333 R CB -0.197 30.120 30.300 0.029 0.000 0.856 333 R HN 0.218 nan 8.270 nan 0.000 0.436 334 I N 0.484 121.054 120.570 -0.000 0.000 2.493 334 I HA -0.146 4.024 4.170 0.000 0.000 0.254 334 I C 2.368 178.457 176.117 -0.046 0.000 1.160 334 I CA 1.003 62.313 61.300 0.016 0.000 1.445 334 I CB -1.444 36.592 38.000 0.060 0.000 1.086 334 I HN 0.070 nan 8.210 nan 0.000 0.433 335 A N 0.345 123.110 122.820 -0.092 0.000 1.897 335 A HA -0.187 4.133 4.320 0.000 0.000 0.215 335 A C 2.377 179.939 177.584 -0.036 0.000 1.181 335 A CA 1.296 53.281 52.037 -0.087 0.000 0.620 335 A CB -0.532 18.410 19.000 -0.096 0.000 0.821 335 A HN 0.435 nan 8.150 nan 0.000 0.443 336 E N -0.881 119.308 120.200 -0.019 0.000 2.077 336 E HA -0.175 4.175 4.350 0.000 0.000 0.193 336 E C 1.887 178.491 176.600 0.007 0.000 0.989 336 E CA 1.265 57.664 56.400 -0.001 0.000 0.800 336 E CB -0.126 29.578 29.700 0.005 0.000 0.746 336 E HN 0.447 nan 8.360 nan 0.000 0.452 337 M N 0.146 119.753 119.600 0.013 0.000 2.288 337 M HA -0.068 4.412 4.480 0.000 0.000 0.266 337 M C 2.351 178.667 176.300 0.027 0.000 1.072 337 M CA 1.555 56.871 55.300 0.027 0.000 1.132 337 M CB -0.643 31.983 32.600 0.043 0.000 1.386 337 M HN 0.197 nan 8.290 nan 0.000 0.432 338 T N -3.762 110.800 114.554 0.013 0.000 3.044 338 T HA 0.151 4.501 4.350 0.000 0.000 0.250 338 T C 0.848 175.545 174.700 -0.006 0.000 1.081 338 T CA 0.000 62.104 62.100 0.006 0.000 1.040 338 T CB 0.179 69.035 68.868 -0.020 0.000 0.962 338 T HN 0.379 nan 8.240 nan 0.000 0.506 339 K N 0.144 120.539 120.400 -0.008 0.000 3.281 339 K HA -0.109 4.211 4.320 0.000 0.000 0.295 339 K C -0.663 175.927 176.600 -0.018 0.000 1.233 339 K CA 0.269 56.551 56.287 -0.008 0.000 0.866 339 K CB -2.216 30.284 32.500 -0.001 0.000 1.265 339 K HN 0.387 nan 8.250 nan 0.000 0.482 340 V N 1.146 121.039 119.914 -0.035 0.000 2.472 340 V HA 0.204 4.324 4.120 0.000 0.000 0.290 340 V C 0.739 176.808 176.094 -0.041 0.000 1.037 340 V CA -0.571 61.702 62.300 -0.044 0.000 0.908 340 V CB 1.783 33.562 31.823 -0.073 0.000 0.985 340 V HN 0.293 nan 8.190 nan 0.000 0.454 341 S N 3.470 119.162 115.700 -0.013 0.000 2.552 341 S HA 0.219 4.689 4.470 0.000 0.000 0.289 341 S C 1.469 176.079 174.600 0.017 0.000 1.304 341 S CA 0.120 58.340 58.200 0.034 0.000 1.063 341 S CB 1.038 64.279 63.200 0.069 0.000 0.848 341 S HN 1.036 nan 8.310 nan 0.000 0.499 342 A N 5.051 127.881 122.820 0.018 0.000 1.978 342 A HA -0.051 4.270 4.320 0.000 0.000 0.220 342 A C 1.618 179.174 177.584 -0.047 0.000 1.170 342 A CA 1.504 53.483 52.037 -0.097 0.000 0.636 342 A CB -0.927 18.005 19.000 -0.114 0.000 0.810 342 A HN 0.964 nan 8.150 nan 0.000 0.448 343 Y N -0.389 119.896 120.300 -0.025 0.000 2.181 343 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 343 Y C 2.513 178.388 175.900 -0.042 0.000 1.146 343 Y CA 1.916 60.025 58.100 0.014 0.000 1.164 343 Y CB -0.207 38.266 38.460 0.022 0.000 0.982 343 Y HN 0.528 nan 8.280 nan 0.000 0.515 344 E N 0.055 120.322 120.200 0.111 0.000 2.076 344 E HA -0.135 4.215 4.350 0.000 0.000 0.190 344 E C 2.093 178.688 176.600 -0.008 0.000 0.979 344 E CA 0.604 57.020 56.400 0.027 0.000 0.807 344 E CB -0.210 29.493 29.700 0.005 0.000 0.761 344 E HN 0.410 nan 8.360 nan 0.000 0.454 345 L N 1.361 122.538 121.223 -0.076 0.000 1.990 345 L HA -0.224 4.116 4.340 0.000 0.000 0.213 345 L C 2.759 179.618 176.870 -0.018 0.000 1.072 345 L CA 1.721 56.470 54.840 -0.152 0.000 0.755 345 L CB -0.652 41.108 42.059 -0.499 0.000 0.889 345 L HN 0.403 nan 8.230 nan 0.000 0.432 346 I N -4.203 116.322 120.570 -0.075 0.000 2.676 346 I HA -0.125 4.045 4.170 0.000 0.000 0.259 346 I C 2.003 178.153 176.117 0.056 0.000 1.194 346 I CA 1.255 62.594 61.300 0.065 0.000 1.473 346 I CB -0.474 37.533 38.000 0.013 0.000 1.096 346 I HN 0.090 nan 8.210 nan 0.000 0.443 347 T N 0.152 114.723 114.554 0.029 0.000 2.983 347 T HA 0.097 4.447 4.350 0.000 0.000 0.250 347 T C 1.397 176.103 174.700 0.011 0.000 1.037 347 T CA 0.209 62.307 62.100 -0.003 0.000 1.142 347 T CB -0.100 68.725 68.868 -0.073 0.000 0.876 347 T HN 0.220 nan 8.240 nan 0.000 0.455 348 R N 2.012 122.527 120.500 0.026 0.000 4.556 348 R HA 0.288 4.628 4.340 0.000 0.000 0.197 348 R C -0.919 175.416 176.300 0.059 0.000 1.791 348 R CA -0.027 56.091 56.100 0.031 0.000 1.526 348 R CB -0.897 29.416 30.300 0.022 0.000 1.410 348 R HN 0.369 nan 8.270 nan 0.000 0.826 349 L N 0.480 121.736 121.223 0.055 0.000 2.334 349 L HA 0.424 4.765 4.340 0.000 0.000 0.272 349 L C 0.906 177.799 176.870 0.038 0.000 1.020 349 L CA -0.886 53.989 54.840 0.057 0.000 0.812 349 L CB 1.933 44.019 42.059 0.045 0.000 1.264 349 L HN 0.256 nan 8.230 nan 0.000 0.439 350 T N -2.957 111.619 114.554 0.037 0.000 2.862 350 T HA 0.149 4.499 4.350 0.000 0.000 0.276 350 T C 1.028 175.737 174.700 0.015 0.000 0.974 350 T CA -0.161 61.956 62.100 0.029 0.000 0.966 350 T CB 1.381 70.270 68.868 0.035 0.000 1.072 350 T HN 0.660 nan 8.240 nan 0.000 0.538 351 S N -0.670 115.039 115.700 0.015 0.000 2.603 351 S HA -0.031 4.439 4.470 0.000 0.000 0.229 351 S C 1.747 176.349 174.600 0.003 0.000 0.972 351 S CA 0.035 58.242 58.200 0.012 0.000 0.935 351 S CB -0.576 62.633 63.200 0.015 0.000 0.769 351 S HN 0.779 nan 8.310 nan 0.000 0.536 352 R N 1.047 121.546 120.500 -0.001 0.000 2.153 352 R HA 0.129 4.469 4.340 0.000 0.000 0.218 352 R C -0.215 176.071 176.300 -0.024 0.000 1.072 352 R CA 0.361 56.454 56.100 -0.012 0.000 0.990 352 R CB -0.075 30.216 30.300 -0.015 0.000 0.889 352 R HN 0.343 nan 8.270 nan 0.000 0.452 353 V N 2.563 122.462 119.914 -0.026 0.000 2.470 353 V HA 0.193 4.313 4.120 0.000 0.000 0.276 353 V C 0.570 176.639 176.094 -0.042 0.000 1.040 353 V CA -0.316 61.956 62.300 -0.046 0.000 1.008 353 V CB 0.835 32.625 31.823 -0.055 0.000 0.990 353 V HN 0.324 nan 8.190 nan 0.000 0.477 354 A N 7.663 130.453 122.820 -0.051 0.000 2.366 354 A HA 0.668 4.988 4.320 0.000 0.000 0.249 354 A C -0.027 177.519 177.584 -0.063 0.000 1.084 354 A CA -0.278 51.734 52.037 -0.042 0.000 0.794 354 A CB 0.264 19.239 19.000 -0.042 0.000 1.034 354 A HN 0.721 nan 8.150 nan 0.000 0.491 355 M N 1.756 121.329 119.600 -0.045 0.000 2.181 355 M HA 0.380 4.860 4.480 0.000 0.000 0.323 355 M C -0.541 175.673 176.300 -0.143 0.000 1.004 355 M CA -0.004 55.229 55.300 -0.111 0.000 0.941 355 M CB 1.304 33.903 32.600 -0.002 0.000 1.579 355 M HN 0.649 nan 8.290 nan 0.000 0.427 356 K N 2.321 122.548 120.400 -0.289 0.000 2.259 356 K HA 0.669 4.989 4.320 0.000 0.000 0.249 356 K C -1.690 174.628 176.600 -0.471 0.000 0.942 356 K CA -0.594 55.563 56.287 -0.216 0.000 0.816 356 K CB 2.459 34.892 32.500 -0.112 0.000 1.155 356 K HN 0.476 nan 8.250 nan 0.000 0.428 357 Y N 0.648 120.966 120.300 0.030 0.000 2.361 357 Y HA 0.308 4.858 4.550 0.000 0.000 0.337 357 Y C -0.233 175.689 175.900 0.036 0.000 0.965 357 Y CA -1.023 57.103 58.100 0.043 0.000 1.091 357 Y CB 1.876 40.362 38.460 0.045 0.000 1.182 357 Y HN 0.233 nan 8.280 nan 0.000 0.450 358 V N -0.150 119.849 119.914 0.143 0.000 2.769 358 V HA 0.766 4.886 4.120 0.000 0.000 0.312 358 V C -0.665 175.490 176.094 0.102 0.000 1.061 358 V CA -0.941 61.417 62.300 0.098 0.000 0.931 358 V CB 1.791 33.645 31.823 0.051 0.000 1.010 358 V HN 0.854 nan 8.190 nan 0.000 0.433 359 D N 0.000 120.446 120.400 0.077 0.000 6.856 359 D HA 0.000 4.640 4.640 0.000 0.000 0.175 359 D CA 0.000 54.040 54.000 0.066 0.000 0.868 359 D CB 0.000 40.837 40.800 0.062 0.000 0.688 359 D HN 0.000 nan 8.370 nan 0.000 0.683