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 1fn7_1_A DATA FIRST_RESID 9 DATA SEQUENCE GSEGHRTLAS TPALWASIPC PRSELRLDLV LPSGQSFRWR EQSPAHWSGV DATA SEQUENCE LADQVWTLTQ TEEQLHCTVY RXXXSQASRP TPDELEAVRK YFQLDVTLAQ DATA SEQUENCE LYHHWGSVDS HFQEVAQKFQ GVRLLRQDPI ECLFSFICSS NNNIARITGM DATA SEQUENCE VERLCQAFGP RLIQLDDVTY HGFPSLQALA GPEVEAHLRK LGLGYRARYV DATA SEQUENCE SASARAILEE QGGLAWLQQL RESSYEEAHK ALCILPGVGT KVADCICLMA DATA SEQUENCE LDKPQAVPVD VHMWHIAQRD YSWHPTTSQA KGPSPQTNKE LGNFFRSLWG DATA SEQUENCE PYAGWAQAVL FSADLRQ 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 9 G C 0.000 174.924 174.900 0.039 0.000 0.946 9 G CA 0.000 45.120 45.100 0.033 0.000 0.502 10 S N 1.070 116.787 115.700 0.029 0.000 2.597 10 S HA 0.415 4.883 4.470 -0.002 0.000 0.224 10 S C 0.149 174.769 174.600 0.033 0.000 0.955 10 S CA -0.045 58.169 58.200 0.025 0.000 0.933 10 S CB 0.303 63.508 63.200 0.008 0.000 0.788 10 S HN 0.346 nan 8.310 nan 0.000 0.488 11 E N 1.051 121.276 120.200 0.041 0.000 2.264 11 E HA 0.663 5.012 4.350 -0.002 0.000 0.260 11 E C 0.666 177.304 176.600 0.064 0.000 0.961 11 E CA -0.263 56.160 56.400 0.040 0.000 0.834 11 E CB 0.877 30.593 29.700 0.027 0.000 1.230 11 E HN 0.388 nan 8.360 nan 0.000 0.412 12 G N 0.618 109.449 108.800 0.051 0.000 2.860 12 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.553 12 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.553 12 G C -0.821 174.147 174.900 0.113 0.000 1.439 12 G CA -0.376 44.776 45.100 0.087 0.000 0.879 12 G HN 0.595 nan 8.290 nan 0.000 0.545 13 H N 0.781 119.906 119.070 0.092 0.000 2.928 13 H HA 0.416 4.971 4.556 -0.003 0.000 0.338 13 H C 1.628 177.098 175.328 0.237 0.000 1.047 13 H CA 0.723 56.864 56.048 0.156 0.000 1.435 13 H CB 0.433 30.271 29.762 0.128 0.000 1.428 13 H HN 0.643 nan 8.280 nan 0.000 0.590 14 R N 1.270 122.055 120.500 0.475 0.000 2.668 14 R HA 0.484 4.823 4.340 -0.002 0.000 0.268 14 R C -0.222 176.376 176.300 0.496 0.000 1.232 14 R CA -0.245 56.084 56.100 0.382 0.000 1.166 14 R CB 0.619 31.045 30.300 0.210 0.000 1.179 14 R HN 0.564 nan 8.270 nan 0.000 0.606 15 T N -0.072 114.831 114.554 0.580 0.000 2.853 15 T HA 0.131 4.480 4.350 -0.002 0.000 0.311 15 T C 0.179 175.065 174.700 0.311 0.000 1.307 15 T CA -0.706 61.627 62.100 0.389 0.000 1.019 15 T CB 1.705 70.546 68.868 -0.044 0.000 1.264 15 T HN 0.363 nan 8.240 nan 0.000 0.497 16 L N 2.236 123.283 121.223 -0.293 0.000 2.141 16 L HA 0.177 4.516 4.340 -0.002 0.000 0.209 16 L C 2.311 178.963 176.870 -0.364 0.000 1.094 16 L CA 2.391 56.660 54.840 -0.952 0.000 0.763 16 L CB -0.891 40.591 42.059 -0.962 0.000 0.908 16 L HN 0.841 nan 8.230 nan 0.000 0.437 17 A N -1.049 121.673 122.820 -0.162 0.000 1.843 17 A HA -0.142 4.177 4.320 -0.002 0.000 0.213 17 A C 2.461 180.036 177.584 -0.016 0.000 1.202 17 A CA 1.746 53.732 52.037 -0.086 0.000 0.607 17 A CB -1.139 17.823 19.000 -0.064 0.000 0.847 17 A HN 0.581 nan 8.150 nan 0.000 0.445 18 S N -0.122 115.596 115.700 0.029 0.000 2.359 18 S HA -0.123 4.345 4.470 -0.002 0.000 0.224 18 S C 1.293 175.954 174.600 0.103 0.000 1.035 18 S CA 1.850 60.090 58.200 0.065 0.000 1.018 18 S CB -1.071 62.175 63.200 0.078 0.000 0.876 18 S HN 0.974 nan 8.310 nan 0.000 0.448 19 T N -2.140 112.529 114.554 0.192 0.000 3.516 19 T HA 0.543 4.891 4.350 -0.002 0.000 0.245 19 T C -2.173 172.696 174.700 0.282 0.000 1.077 19 T CA -1.526 60.690 62.100 0.194 0.000 1.222 19 T CB 0.970 69.934 68.868 0.161 0.000 1.045 19 T HN 0.025 nan 8.240 nan 0.000 0.585 20 P HA -0.233 nan 4.420 nan 0.000 0.219 20 P C 1.829 179.256 177.300 0.211 0.000 1.161 20 P CA 2.014 65.211 63.100 0.161 0.000 0.909 20 P CB -0.148 31.581 31.700 0.048 0.000 0.793 21 A N -1.473 121.427 122.820 0.132 0.000 2.186 21 A HA -0.143 4.175 4.320 -0.002 0.000 0.219 21 A C 1.956 179.596 177.584 0.094 0.000 1.159 21 A CA 1.259 53.353 52.037 0.095 0.000 0.680 21 A CB -1.441 17.590 19.000 0.051 0.000 0.787 21 A HN 0.203 nan 8.150 nan 0.000 0.467 22 L N -2.613 118.690 121.223 0.133 0.000 2.607 22 L HA 0.120 4.459 4.340 -0.002 0.000 0.228 22 L C 0.000 176.829 176.870 -0.069 0.000 1.123 22 L CA -0.496 54.330 54.840 -0.023 0.000 0.890 22 L CB 0.027 41.988 42.059 -0.163 0.000 1.103 22 L HN 0.484 nan 8.230 nan 0.000 0.468 23 W N 0.150 121.463 121.300 0.021 0.000 2.570 23 W HA 0.640 5.298 4.660 -0.003 0.000 0.337 23 W C 0.136 176.719 176.519 0.108 0.000 1.067 23 W CA -0.487 56.906 57.345 0.081 0.000 1.229 23 W CB 1.140 30.666 29.460 0.110 0.000 1.355 23 W HN -0.223 nan 8.180 nan 0.000 0.555 24 A N 1.281 124.329 122.820 0.380 0.000 2.350 24 A HA 0.901 5.220 4.320 -0.002 0.000 0.318 24 A C -0.778 176.991 177.584 0.308 0.000 1.132 24 A CA -0.693 51.509 52.037 0.274 0.000 0.811 24 A CB 1.236 20.356 19.000 0.200 0.000 1.313 24 A HN 0.436 nan 8.150 nan 0.000 0.454 25 S N -0.339 115.479 115.700 0.195 0.000 2.532 25 S HA 0.707 5.175 4.470 -0.002 0.000 0.301 25 S C -0.807 173.815 174.600 0.036 0.000 1.083 25 S CA -0.278 57.974 58.200 0.088 0.000 1.025 25 S CB 1.075 64.309 63.200 0.057 0.000 1.056 25 S HN 0.495 nan 8.310 nan 0.000 0.494 26 I N 2.821 123.369 120.570 -0.036 0.000 2.439 26 I HA 0.318 4.487 4.170 -0.002 0.000 0.285 26 I C -2.678 173.394 176.117 -0.075 0.000 1.021 26 I CA -2.527 58.756 61.300 -0.028 0.000 1.091 26 I CB 2.161 40.151 38.000 -0.017 0.000 1.242 26 I HN 0.289 nan 8.210 nan 0.000 0.439 27 P HA -0.021 nan 4.420 nan 0.000 0.260 27 P C -0.833 176.420 177.300 -0.077 0.000 1.185 27 P CA 0.143 63.206 63.100 -0.062 0.000 0.763 27 P CB 0.214 31.892 31.700 -0.037 0.000 0.776 28 C N 6.750 125.989 119.300 -0.101 0.000 3.073 28 C HA 0.314 4.773 4.460 -0.002 0.000 0.412 28 C C -2.852 172.066 174.990 -0.120 0.000 1.040 28 C CA -1.622 57.328 59.018 -0.112 0.000 1.254 28 C CB 0.811 28.466 27.740 -0.143 0.000 1.642 28 C HN 0.453 nan 8.230 nan 0.000 0.530 29 P HA 0.218 nan 4.420 nan 0.000 0.275 29 P C 0.375 177.607 177.300 -0.113 0.000 1.228 29 P CA 0.016 63.057 63.100 -0.099 0.000 0.786 29 P CB 0.801 32.449 31.700 -0.087 0.000 0.927 30 R N 1.973 122.409 120.500 -0.105 0.000 2.293 30 R HA -0.090 4.248 4.340 -0.002 0.000 0.219 30 R C 1.765 177.996 176.300 -0.114 0.000 1.091 30 R CA 1.623 57.658 56.100 -0.109 0.000 1.004 30 R CB -0.211 30.036 30.300 -0.087 0.000 0.865 30 R HN 0.598 nan 8.270 nan 0.000 0.469 31 S N -0.973 114.657 115.700 -0.117 0.000 2.470 31 S HA -0.061 4.408 4.470 -0.002 0.000 0.225 31 S C 1.585 176.089 174.600 -0.159 0.000 1.006 31 S CA 0.661 58.776 58.200 -0.142 0.000 0.934 31 S CB 0.340 63.460 63.200 -0.133 0.000 0.778 31 S HN 0.310 nan 8.310 nan 0.000 0.517 32 E N 0.109 120.233 120.200 -0.127 0.000 2.472 32 E HA 0.412 4.761 4.350 -0.002 0.000 0.196 32 E C -0.388 176.159 176.600 -0.088 0.000 1.033 32 E CA -0.059 56.281 56.400 -0.101 0.000 0.886 32 E CB 0.410 30.059 29.700 -0.085 0.000 0.944 32 E HN 0.474 nan 8.360 nan 0.000 0.492 33 L N 0.053 121.200 121.223 -0.126 0.000 2.705 33 L HA 0.442 4.781 4.340 -0.002 0.000 0.260 33 L C -2.064 174.701 176.870 -0.175 0.000 0.921 33 L CA -0.359 54.381 54.840 -0.167 0.000 0.948 33 L CB 1.675 43.569 42.059 -0.276 0.000 1.427 33 L HN -0.259 nan 8.230 nan 0.000 0.432 34 R N 5.970 126.377 120.500 -0.155 0.000 2.363 34 R HA 0.406 4.745 4.340 -0.002 0.000 0.297 34 R C 0.791 176.976 176.300 -0.192 0.000 1.208 34 R CA -0.500 55.519 56.100 -0.134 0.000 1.121 34 R CB 1.118 31.376 30.300 -0.070 0.000 1.124 34 R HN 0.862 nan 8.270 nan 0.000 0.561 35 L N 1.196 122.267 121.223 -0.253 0.000 2.089 35 L HA -0.282 4.057 4.340 -0.002 0.000 0.213 35 L C 1.929 178.492 176.870 -0.511 0.000 1.079 35 L CA 1.822 56.409 54.840 -0.421 0.000 0.758 35 L CB -0.226 41.620 42.059 -0.356 0.000 0.891 35 L HN 0.553 nan 8.230 nan 0.000 0.433 36 D N -0.146 120.163 120.400 -0.151 0.000 2.371 36 D HA -0.152 4.487 4.640 -0.002 0.000 0.221 36 D C 1.835 178.114 176.300 -0.035 0.000 0.986 36 D CA 0.911 54.932 54.000 0.034 0.000 0.899 36 D CB 0.052 40.975 40.800 0.205 0.000 0.902 36 D HN 0.422 nan 8.370 nan 0.000 0.530 37 L N -0.220 120.946 121.223 -0.096 0.000 2.642 37 L HA 0.104 4.443 4.340 -0.002 0.000 0.233 37 L C 2.205 179.016 176.870 -0.099 0.000 1.077 37 L CA -0.015 54.809 54.840 -0.027 0.000 0.879 37 L CB 0.653 42.743 42.059 0.052 0.000 1.151 37 L HN -0.129 nan 8.230 nan 0.000 0.495 38 V N -0.163 119.626 119.914 -0.208 0.000 2.672 38 V HA -0.029 4.090 4.120 -0.002 0.000 0.242 38 V C 2.048 177.956 176.094 -0.311 0.000 1.059 38 V CA 0.804 62.969 62.300 -0.226 0.000 1.081 38 V CB 0.234 31.939 31.823 -0.198 0.000 0.752 38 V HN 0.272 nan 8.190 nan 0.000 0.472 39 L N -0.118 120.789 121.223 -0.527 0.000 2.418 39 L HA 0.108 4.447 4.340 -0.002 0.000 0.218 39 L C -1.497 175.207 176.870 -0.278 0.000 1.125 39 L CA -0.051 54.455 54.840 -0.557 0.000 0.835 39 L CB -1.387 40.093 42.059 -0.966 0.000 0.953 39 L HN 0.339 nan 8.230 nan 0.000 0.454 40 P HA -0.007 nan 4.420 nan 0.000 0.267 40 P C 0.030 177.347 177.300 0.030 0.000 1.200 40 P CA 0.335 63.479 63.100 0.073 0.000 0.772 40 P CB 0.517 32.275 31.700 0.097 0.000 0.855 41 S N 1.500 117.257 115.700 0.095 0.000 2.642 41 S HA 0.244 4.713 4.470 -0.002 0.000 0.308 41 S C 1.338 175.809 174.600 -0.214 0.000 1.255 41 S CA 1.208 59.368 58.200 -0.067 0.000 1.057 41 S CB -0.471 62.849 63.200 0.200 0.000 0.785 41 S HN 0.852 nan 8.310 nan 0.000 0.500 42 G N 2.456 110.905 108.800 -0.585 0.000 4.366 42 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.194 42 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.194 42 G C 0.627 175.369 174.900 -0.263 0.000 1.275 42 G CA -0.070 44.840 45.100 -0.317 0.000 0.847 42 G HN 0.546 nan 8.290 nan 0.000 0.299 43 Q N 0.008 119.675 119.800 -0.222 0.000 2.178 43 Q HA 0.371 4.710 4.340 -0.002 0.000 0.195 43 Q C 1.278 177.245 176.000 -0.055 0.000 0.960 43 Q CA 1.144 56.919 55.803 -0.047 0.000 0.843 43 Q CB 0.461 29.125 28.738 -0.124 0.000 0.927 43 Q HN 0.384 nan 8.270 nan 0.000 0.487 44 S N -1.472 114.131 115.700 -0.162 0.000 2.648 44 S HA 0.446 4.915 4.470 -0.002 0.000 0.305 44 S C -0.720 173.743 174.600 -0.228 0.000 1.094 44 S CA -0.717 57.489 58.200 0.010 0.000 0.983 44 S CB 0.681 64.088 63.200 0.345 0.000 1.101 44 S HN 0.196 nan 8.310 nan 0.000 0.514 45 F N 0.751 120.822 119.950 0.200 0.000 2.817 45 F HA 0.483 5.009 4.527 -0.002 0.000 0.319 45 F C 1.738 177.650 175.800 0.186 0.000 1.136 45 F CA -0.548 57.550 58.000 0.163 0.000 1.177 45 F CB 0.564 39.605 39.000 0.067 0.000 1.088 45 F HN 0.391 nan 8.300 nan 0.000 0.520 46 R N -0.909 119.803 120.500 0.353 0.000 2.308 46 R HA 0.103 4.441 4.340 -0.002 0.000 0.202 46 R C -0.532 175.795 176.300 0.046 0.000 0.898 46 R CA 0.115 56.315 56.100 0.165 0.000 1.046 46 R CB 0.089 30.431 30.300 0.070 0.000 1.026 46 R HN 0.162 nan 8.270 nan 0.000 0.512 47 W N 1.634 123.118 121.300 0.306 0.000 2.313 47 W HA 0.348 5.006 4.660 -0.002 0.000 0.328 47 W C 0.608 177.408 176.519 0.468 0.000 1.197 47 W CA -0.267 57.322 57.345 0.405 0.000 1.235 47 W CB 0.709 30.414 29.460 0.408 0.000 1.158 47 W HN -0.408 nan 8.180 nan 0.000 0.578 48 R N 1.433 122.333 120.500 0.667 0.000 2.564 48 R HA 0.127 4.465 4.340 -0.002 0.000 0.284 48 R C -1.093 175.282 176.300 0.125 0.000 1.031 48 R CA -1.118 55.206 56.100 0.373 0.000 0.904 48 R CB 1.938 32.359 30.300 0.201 0.000 1.199 48 R HN 0.615 nan 8.270 nan 0.000 0.443 49 E N 3.272 123.238 120.200 -0.390 0.000 1.856 49 E HA 0.008 4.357 4.350 -0.002 0.000 0.263 49 E C 0.418 176.820 176.600 -0.331 0.000 1.137 49 E CA -0.094 55.821 56.400 -0.808 0.000 1.007 49 E CB 0.535 29.442 29.700 -1.321 0.000 1.117 49 E HN 0.274 nan 8.360 nan 0.000 0.438 50 Q N 0.565 120.252 119.800 -0.188 0.000 2.170 50 Q HA -0.065 4.274 4.340 -0.002 0.000 0.203 50 Q C 0.628 176.512 176.000 -0.193 0.000 0.976 50 Q CA 0.760 56.422 55.803 -0.236 0.000 0.858 50 Q CB 0.248 28.683 28.738 -0.504 0.000 0.907 50 Q HN 0.280 nan 8.270 nan 0.000 0.433 51 S N 0.541 116.165 115.700 -0.128 0.000 2.538 51 S HA 0.393 4.861 4.470 -0.002 0.000 0.288 51 S C -2.732 171.841 174.600 -0.046 0.000 1.108 51 S CA -1.866 56.277 58.200 -0.095 0.000 0.971 51 S CB 1.786 64.908 63.200 -0.131 0.000 1.041 51 S HN -0.180 nan 8.310 nan 0.000 0.483 52 P HA 0.059 nan 4.420 nan 0.000 0.259 52 P C 0.538 177.927 177.300 0.149 0.000 1.163 52 P CA 1.610 64.712 63.100 0.003 0.000 0.760 52 P CB 0.187 31.893 31.700 0.010 0.000 0.762 53 A N 2.457 125.313 122.820 0.060 0.000 3.153 53 A HA -0.237 4.082 4.320 -0.002 0.000 0.265 53 A C -0.136 177.481 177.584 0.056 0.000 1.212 53 A CA 1.173 53.283 52.037 0.122 0.000 1.018 53 A CB -2.959 16.110 19.000 0.116 0.000 1.130 53 A HN 0.751 nan 8.150 nan 0.000 0.873 54 H N -1.856 117.185 119.070 -0.048 0.000 2.708 54 H HA 0.537 5.091 4.556 -0.002 0.000 0.320 54 H C -0.652 174.678 175.328 0.002 0.000 0.991 54 H CA -0.207 55.918 56.048 0.130 0.000 1.243 54 H CB 0.469 30.342 29.762 0.185 0.000 1.446 54 H HN 0.462 nan 8.280 nan 0.000 0.502 55 W N 2.280 123.819 121.300 0.398 0.000 2.478 55 W HA 0.617 5.276 4.660 -0.002 0.000 0.318 55 W C -0.216 176.688 176.519 0.641 0.000 1.062 55 W CA -0.448 57.183 57.345 0.476 0.000 1.210 55 W CB 1.464 31.179 29.460 0.425 0.000 1.325 55 W HN 0.375 nan 8.180 nan 0.000 0.496 56 S N 1.425 117.579 115.700 0.757 0.000 2.568 56 S HA 0.948 5.416 4.470 -0.002 0.000 0.302 56 S C -0.042 174.745 174.600 0.312 0.000 1.082 56 S CA -0.678 57.867 58.200 0.576 0.000 1.009 56 S CB 1.957 65.441 63.200 0.474 0.000 1.069 56 S HN 0.761 nan 8.310 nan 0.000 0.500 57 G N 0.051 108.752 108.800 -0.165 0.000 2.349 57 G HA2 0.429 4.387 3.960 -0.002 0.000 0.294 57 G HA3 0.429 4.387 3.960 -0.002 0.000 0.294 57 G C -1.903 172.654 174.900 -0.573 0.000 1.380 57 G CA -0.611 44.086 45.100 -0.672 0.000 0.811 57 G HN 0.646 nan 8.290 nan 0.000 0.519 58 V N 0.665 120.313 119.914 -0.444 0.000 2.432 58 V HA 0.679 4.797 4.120 -0.002 0.000 0.275 58 V C 0.098 176.088 176.094 -0.173 0.000 1.043 58 V CA -0.441 61.763 62.300 -0.160 0.000 0.925 58 V CB 1.049 32.864 31.823 -0.013 0.000 0.985 58 V HN 0.723 nan 8.190 nan 0.000 0.466 59 L N 4.787 126.015 121.223 0.008 0.000 2.439 59 L HA 0.730 5.069 4.340 -0.002 0.000 0.270 59 L C 0.445 177.339 176.870 0.040 0.000 0.972 59 L CA -0.396 54.367 54.840 -0.128 0.000 0.836 59 L CB 1.511 43.389 42.059 -0.301 0.000 1.255 59 L HN 0.947 nan 8.230 nan 0.000 0.404 60 A N 3.463 126.274 122.820 -0.016 0.000 2.739 60 A HA -0.193 4.126 4.320 -0.002 0.000 0.296 60 A C 0.622 178.285 177.584 0.132 0.000 1.488 60 A CA 0.999 53.082 52.037 0.077 0.000 0.746 60 A CB -1.818 17.252 19.000 0.116 0.000 1.047 60 A HN 1.047 nan 8.150 nan 0.000 0.477 61 D N -1.903 118.557 120.400 0.101 0.000 2.983 61 D HA -0.199 4.440 4.640 -0.002 0.000 0.225 61 D C 0.258 176.610 176.300 0.086 0.000 1.174 61 D CA 2.174 56.229 54.000 0.092 0.000 0.831 61 D CB -1.018 39.830 40.800 0.080 0.000 1.104 61 D HN 1.022 nan 8.370 nan 0.000 0.421 62 Q N -1.115 118.764 119.800 0.131 0.000 2.501 62 Q HA 0.605 4.944 4.340 -0.002 0.000 0.288 62 Q C -0.534 175.518 176.000 0.087 0.000 1.051 62 Q CA -0.942 54.896 55.803 0.058 0.000 0.788 62 Q CB 2.659 31.397 28.738 -0.000 0.000 1.469 62 Q HN -0.071 nan 8.270 nan 0.000 0.416 63 V N 1.003 120.867 119.914 -0.083 0.000 2.509 63 V HA 0.404 4.523 4.120 -0.002 0.000 0.284 63 V C -1.009 175.105 176.094 0.033 0.000 1.047 63 V CA -0.176 62.032 62.300 -0.153 0.000 0.952 63 V CB 0.282 31.750 31.823 -0.592 0.000 0.988 63 V HN 0.605 nan 8.190 nan 0.000 0.469 64 W N 1.381 122.699 121.300 0.030 0.000 2.975 64 W HA 0.705 5.364 4.660 -0.003 0.000 0.342 64 W C -0.312 176.407 176.519 0.332 0.000 1.168 64 W CA -0.598 56.878 57.345 0.218 0.000 1.141 64 W CB 1.815 31.423 29.460 0.246 0.000 1.445 64 W HN 0.335 nan 8.180 nan 0.000 0.560 65 T N 3.009 117.945 114.554 0.636 0.000 2.879 65 T HA 0.606 4.954 4.350 -0.002 0.000 0.290 65 T C -1.425 173.673 174.700 0.663 0.000 0.993 65 T CA -0.549 61.932 62.100 0.636 0.000 0.975 65 T CB 0.902 70.128 68.868 0.597 0.000 0.981 65 T HN -0.040 nan 8.240 nan 0.000 0.439 66 L N 2.527 124.184 121.223 0.723 0.000 2.365 66 L HA 0.857 5.195 4.340 -0.002 0.000 0.273 66 L C 0.309 177.470 176.870 0.485 0.000 1.000 66 L CA -0.356 54.851 54.840 0.612 0.000 0.819 66 L CB 1.744 44.053 42.059 0.416 0.000 1.284 66 L HN 0.748 nan 8.230 nan 0.000 0.418 67 T N 2.362 117.106 114.554 0.317 0.000 2.853 67 T HA 0.683 5.032 4.350 -0.002 0.000 0.311 67 T C -1.555 173.171 174.700 0.043 0.000 1.307 67 T CA -0.500 61.599 62.100 -0.002 0.000 1.019 67 T CB 1.666 70.147 68.868 -0.645 0.000 1.264 67 T HN 0.710 nan 8.240 nan 0.000 0.497 68 Q N 0.977 120.782 119.800 0.008 0.000 2.451 68 Q HA 0.775 5.114 4.340 -0.002 0.000 0.281 68 Q C -0.729 175.296 176.000 0.041 0.000 1.099 68 Q CA -0.992 54.823 55.803 0.019 0.000 0.806 68 Q CB 1.974 30.670 28.738 -0.069 0.000 1.419 68 Q HN 0.711 nan 8.270 nan 0.000 0.427 69 T N -2.265 112.322 114.554 0.055 0.000 2.844 69 T HA 0.258 4.607 4.350 -0.002 0.000 0.274 69 T C 0.779 175.472 174.700 -0.012 0.000 0.991 69 T CA -0.249 61.879 62.100 0.047 0.000 0.983 69 T CB 1.110 70.056 68.868 0.130 0.000 1.310 69 T HN 0.726 nan 8.240 nan 0.000 0.596 70 E N 0.665 120.857 120.200 -0.013 0.000 2.204 70 E HA -0.019 4.330 4.350 -0.002 0.000 0.195 70 E C 1.663 178.233 176.600 -0.050 0.000 0.990 70 E CA 2.085 58.464 56.400 -0.034 0.000 0.821 70 E CB -0.442 29.241 29.700 -0.029 0.000 0.750 70 E HN 0.886 nan 8.360 nan 0.000 0.477 71 E N -0.554 119.616 120.200 -0.049 0.000 2.702 71 E HA 0.194 4.542 4.350 -0.002 0.000 0.225 71 E C -0.092 176.449 176.600 -0.098 0.000 0.942 71 E CA -0.323 56.038 56.400 -0.066 0.000 1.210 71 E CB 0.311 29.983 29.700 -0.047 0.000 1.143 71 E HN 0.040 nan 8.360 nan 0.000 0.544 72 Q N -0.326 119.393 119.800 -0.135 0.000 2.347 72 Q HA 0.545 4.883 4.340 -0.002 0.000 0.271 72 Q C -1.353 174.394 176.000 -0.421 0.000 1.064 72 Q CA -0.948 54.682 55.803 -0.289 0.000 0.800 72 Q CB 2.357 30.869 28.738 -0.377 0.000 1.304 72 Q HN 0.329 nan 8.270 nan 0.000 0.438 73 L N 3.995 124.990 121.223 -0.378 0.000 2.264 73 L HA 0.310 4.648 4.340 -0.002 0.000 0.287 73 L C -0.804 175.919 176.870 -0.245 0.000 1.039 73 L CA -0.084 54.591 54.840 -0.275 0.000 0.829 73 L CB 0.179 42.113 42.059 -0.209 0.000 1.211 73 L HN 0.443 nan 8.230 nan 0.000 0.427 74 H N 4.117 123.254 119.070 0.111 0.000 2.580 74 H HA 0.414 4.969 4.556 -0.002 0.000 0.322 74 H C -0.545 175.144 175.328 0.601 0.000 1.082 74 H CA -0.415 55.809 56.048 0.293 0.000 1.383 74 H CB 1.100 30.910 29.762 0.080 0.000 1.450 74 H HN 0.632 nan 8.280 nan 0.000 0.505 75 C N 1.691 121.445 119.300 0.756 0.000 2.779 75 C HA 0.618 5.077 4.460 -0.002 0.000 0.314 75 C C 0.626 175.747 174.990 0.219 0.000 1.231 75 C CA -0.684 58.697 59.018 0.606 0.000 1.652 75 C CB 2.056 30.120 27.740 0.539 0.000 2.198 75 C HN 0.824 nan 8.230 nan 0.000 0.483 76 T N 1.129 115.618 114.554 -0.108 0.000 3.105 76 T HA 0.611 4.960 4.350 -0.002 0.000 0.321 76 T C -1.033 173.291 174.700 -0.627 0.000 1.135 76 T CA -0.262 61.415 62.100 -0.706 0.000 1.053 76 T CB 1.017 68.865 68.868 -1.701 0.000 1.133 76 T HN 0.989 nan 8.240 nan 0.000 0.463 77 V N 2.985 122.359 119.914 -0.900 0.000 2.630 77 V HA 0.802 4.921 4.120 -0.002 0.000 0.305 77 V C -1.582 174.021 176.094 -0.819 0.000 1.046 77 V CA -0.888 60.782 62.300 -1.050 0.000 0.934 77 V CB 1.202 32.305 31.823 -1.200 0.000 1.003 77 V HN 0.826 nan 8.190 nan 0.000 0.451 78 Y N 2.627 122.616 120.300 -0.517 0.000 2.326 78 Y HA 0.728 5.276 4.550 -0.002 0.000 0.331 78 Y C 0.530 176.241 175.900 -0.316 0.000 0.962 78 Y CA -0.764 57.124 58.100 -0.353 0.000 1.167 78 Y CB 1.630 39.896 38.460 -0.323 0.000 1.148 78 Y HN 0.631 nan 8.280 nan 0.000 0.463 84 Q N 1.425 121.196 119.800 -0.049 0.000 2.255 84 Q HA 0.726 5.065 4.340 -0.002 0.000 0.280 84 Q C 0.332 176.287 176.000 -0.074 0.000 1.068 84 Q CA 0.502 56.274 55.803 -0.052 0.000 0.911 84 Q CB -0.427 28.286 28.738 -0.041 0.000 1.157 84 Q HN 0.954 nan 8.270 nan 0.000 0.380 85 A N 2.919 125.688 122.820 -0.085 0.000 2.540 85 A HA 0.543 4.862 4.320 -0.002 0.000 0.239 85 A C 0.641 178.154 177.584 -0.119 0.000 1.061 85 A CA 0.668 52.631 52.037 -0.124 0.000 0.758 85 A CB -0.104 18.820 19.000 -0.128 0.000 0.991 85 A HN 2.213 nan 8.150 nan 0.000 0.502 86 S N 0.129 115.735 115.700 -0.156 0.000 2.552 86 S HA 0.777 5.246 4.470 -0.002 0.000 0.272 86 S C -0.063 174.439 174.600 -0.162 0.000 1.150 86 S CA -0.155 57.970 58.200 -0.124 0.000 0.849 86 S CB 0.823 63.970 63.200 -0.088 0.000 1.113 86 S HN 1.969 nan 8.310 nan 0.000 0.458 87 R N 0.596 121.032 120.500 -0.107 0.000 2.758 87 R HA 0.577 4.916 4.340 -0.002 0.000 0.263 87 R C -2.762 173.478 176.300 -0.100 0.000 1.010 87 R CA -0.506 55.538 56.100 -0.093 0.000 1.114 87 R CB -1.904 28.399 30.300 0.005 0.000 0.985 87 R HN 0.716 nan 8.270 nan 0.000 0.439 88 P HA 0.050 nan 4.420 nan 0.000 0.268 88 P C 0.235 177.551 177.300 0.027 0.000 1.208 88 P CA 0.336 63.397 63.100 -0.065 0.000 0.777 88 P CB 0.678 32.432 31.700 0.090 0.000 0.875 89 T N -0.127 114.449 114.554 0.037 0.000 2.788 89 T HA 0.260 4.608 4.350 -0.002 0.000 0.280 89 T C -1.888 172.871 174.700 0.099 0.000 0.984 89 T CA -1.521 60.611 62.100 0.053 0.000 0.972 89 T CB 0.112 69.004 68.868 0.040 0.000 1.039 89 T HN 0.143 nan 8.240 nan 0.000 0.530 90 P HA 0.010 nan 4.420 nan 0.000 0.215 90 P C 0.804 178.164 177.300 0.101 0.000 1.157 90 P CA 1.015 64.168 63.100 0.087 0.000 0.863 90 P CB -0.113 31.625 31.700 0.062 0.000 0.787 91 D N -0.365 120.090 120.400 0.091 0.000 2.123 91 D HA -0.173 4.466 4.640 -0.002 0.000 0.196 91 D C 1.828 178.211 176.300 0.137 0.000 0.992 91 D CA 1.085 55.142 54.000 0.094 0.000 0.833 91 D CB -0.648 40.198 40.800 0.077 0.000 0.954 91 D HN 0.328 nan 8.370 nan 0.000 0.455 92 E N 0.218 120.528 120.200 0.183 0.000 2.077 92 E HA -0.128 4.221 4.350 -0.002 0.000 0.193 92 E C 2.212 179.038 176.600 0.378 0.000 0.989 92 E CA 0.488 57.081 56.400 0.323 0.000 0.800 92 E CB -0.148 29.752 29.700 0.332 0.000 0.746 92 E HN 0.323 nan 8.360 nan 0.000 0.452 93 L N 1.149 122.552 121.223 0.300 0.000 2.131 93 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 93 L C 2.461 179.387 176.870 0.093 0.000 1.092 93 L CA 0.792 55.753 54.840 0.201 0.000 0.759 93 L CB -0.276 41.890 42.059 0.178 0.000 0.903 93 L HN 0.097 nan 8.230 nan 0.000 0.435 94 E N 0.254 120.514 120.200 0.099 0.000 2.085 94 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 94 E C 2.280 178.915 176.600 0.058 0.000 0.994 94 E CA 1.413 57.856 56.400 0.073 0.000 0.801 94 E CB -0.247 29.496 29.700 0.072 0.000 0.743 94 E HN 0.450 nan 8.360 nan 0.000 0.453 95 A N 0.844 123.699 122.820 0.058 0.000 1.986 95 A HA -0.189 4.130 4.320 -0.002 0.000 0.220 95 A C 2.596 180.154 177.584 -0.044 0.000 1.171 95 A CA 1.747 53.799 52.037 0.025 0.000 0.640 95 A CB -0.640 18.393 19.000 0.056 0.000 0.811 95 A HN 0.160 nan 8.150 nan 0.000 0.451 96 V N -0.203 119.644 119.914 -0.111 0.000 2.307 96 V HA -0.246 3.873 4.120 -0.002 0.000 0.245 96 V C 2.581 178.764 176.094 0.148 0.000 1.045 96 V CA 2.135 64.381 62.300 -0.091 0.000 1.024 96 V CB -0.821 30.904 31.823 -0.164 0.000 0.651 96 V HN 0.542 nan 8.190 nan 0.000 0.449 97 R N 0.241 120.809 120.500 0.114 0.000 2.096 97 R HA -0.172 4.166 4.340 -0.002 0.000 0.235 97 R C 2.410 178.787 176.300 0.128 0.000 1.127 97 R CA 1.546 57.729 56.100 0.138 0.000 0.968 97 R CB -0.336 30.014 30.300 0.084 0.000 0.861 97 R HN 0.463 nan 8.270 nan 0.000 0.440 98 K N 0.110 120.566 120.400 0.093 0.000 2.097 98 K HA -0.200 4.119 4.320 -0.002 0.000 0.205 98 K C 1.964 178.610 176.600 0.077 0.000 1.050 98 K CA 1.213 57.550 56.287 0.082 0.000 0.938 98 K CB -0.163 32.380 32.500 0.071 0.000 0.718 98 K HN 0.084 nan 8.250 nan 0.000 0.442 99 Y N 0.123 120.350 120.300 -0.121 0.000 2.224 99 Y HA -0.139 4.409 4.550 -0.003 0.000 0.289 99 Y C 1.101 176.767 175.900 -0.390 0.000 1.146 99 Y CA 1.535 59.461 58.100 -0.289 0.000 1.182 99 Y CB -0.082 38.099 38.460 -0.464 0.000 0.983 99 Y HN 0.022 nan 8.280 nan 0.000 0.524 100 F N 0.590 120.490 119.950 -0.084 0.000 2.765 100 F HA 0.108 4.633 4.527 -0.004 0.000 0.302 100 F C 0.722 176.485 175.800 -0.063 0.000 1.111 100 F CA 0.200 58.094 58.000 -0.176 0.000 1.359 100 F CB -0.291 38.633 39.000 -0.128 0.000 1.097 100 F HN -0.052 nan 8.300 nan 0.000 0.577 101 Q N 0.553 120.426 119.800 0.122 0.000 2.435 101 Q HA -0.255 4.083 4.340 -0.002 0.000 0.312 101 Q C 1.219 177.335 176.000 0.194 0.000 1.333 101 Q CA 0.116 56.025 55.803 0.176 0.000 0.883 101 Q CB -1.869 27.041 28.738 0.286 0.000 1.170 101 Q HN 0.584 nan 8.270 nan 0.000 0.443 102 L N -0.279 121.035 121.223 0.151 0.000 2.189 102 L HA -0.211 4.127 4.340 -0.002 0.000 0.214 102 L C 1.720 178.628 176.870 0.064 0.000 1.097 102 L CA 1.299 56.200 54.840 0.100 0.000 0.764 102 L CB -0.265 41.835 42.059 0.069 0.000 0.900 102 L HN 0.313 nan 8.230 nan 0.000 0.436 103 D N -0.396 120.040 120.400 0.061 0.000 2.310 103 D HA -0.036 4.603 4.640 -0.002 0.000 0.212 103 D C 0.646 176.945 176.300 -0.001 0.000 0.965 103 D CA 0.520 54.533 54.000 0.023 0.000 0.879 103 D CB 0.084 40.896 40.800 0.021 0.000 0.921 103 D HN 0.068 nan 8.370 nan 0.000 0.510 104 V N 1.501 121.433 119.914 0.030 0.000 2.455 104 V HA 0.066 4.185 4.120 -0.002 0.000 0.273 104 V C 0.530 176.599 176.094 -0.042 0.000 1.045 104 V CA -0.014 62.257 62.300 -0.049 0.000 0.976 104 V CB 1.382 33.186 31.823 -0.032 0.000 0.993 104 V HN -0.069 nan 8.190 nan 0.000 0.475 105 T N 7.045 121.526 114.554 -0.123 0.000 2.747 105 T HA 0.179 4.527 4.350 -0.002 0.000 0.301 105 T C 1.003 175.638 174.700 -0.107 0.000 0.952 105 T CA -0.296 61.744 62.100 -0.100 0.000 0.983 105 T CB 0.891 69.687 68.868 -0.119 0.000 0.930 105 T HN 0.427 nan 8.240 nan 0.000 0.494 106 L N 3.635 124.849 121.223 -0.014 0.000 2.127 106 L HA -0.046 4.293 4.340 -0.002 0.000 0.211 106 L C 2.452 179.338 176.870 0.026 0.000 1.089 106 L CA 1.590 56.473 54.840 0.072 0.000 0.757 106 L CB -0.852 41.274 42.059 0.112 0.000 0.899 106 L HN 0.769 nan 8.230 nan 0.000 0.434 107 A N -1.728 121.054 122.820 -0.064 0.000 1.898 107 A HA -0.241 4.077 4.320 -0.002 0.000 0.216 107 A C 2.231 179.797 177.584 -0.030 0.000 1.181 107 A CA 1.497 53.498 52.037 -0.060 0.000 0.620 107 A CB -0.461 18.485 19.000 -0.089 0.000 0.819 107 A HN 0.422 nan 8.150 nan 0.000 0.442 108 Q N -0.145 119.590 119.800 -0.108 0.000 2.050 108 Q HA -0.040 4.299 4.340 -0.002 0.000 0.202 108 Q C 2.016 177.870 176.000 -0.244 0.000 0.980 108 Q CA 1.535 57.246 55.803 -0.154 0.000 0.840 108 Q CB -0.473 28.136 28.738 -0.215 0.000 0.898 108 Q HN 0.690 nan 8.270 nan 0.000 0.424 109 L N -1.334 119.637 121.223 -0.421 0.000 2.056 109 L HA -0.190 4.149 4.340 -0.002 0.000 0.207 109 L C 2.043 178.336 176.870 -0.962 0.000 1.078 109 L CA 1.126 55.396 54.840 -0.949 0.000 0.749 109 L CB -0.496 40.849 42.059 -1.190 0.000 0.901 109 L HN 0.268 nan 8.230 nan 0.000 0.433 110 Y N -0.576 119.482 120.300 -0.403 0.000 2.224 110 Y HA -0.313 4.235 4.550 -0.003 0.000 0.289 110 Y C 2.821 178.769 175.900 0.080 0.000 1.146 110 Y CA 1.943 60.102 58.100 0.098 0.000 1.182 110 Y CB -0.527 38.084 38.460 0.252 0.000 0.983 110 Y HN 0.246 nan 8.280 nan 0.000 0.524 111 H N -1.365 117.744 119.070 0.065 0.000 2.293 111 H HA -0.211 4.344 4.556 -0.002 0.000 0.300 111 H C 2.313 177.627 175.328 -0.022 0.000 1.082 111 H CA 2.426 58.495 56.048 0.034 0.000 1.308 111 H CB -0.462 29.292 29.762 -0.014 0.000 1.375 111 H HN 0.400 nan 8.280 nan 0.000 0.495 112 H N -0.395 118.499 119.070 -0.293 0.000 2.267 112 H HA -0.186 4.369 4.556 -0.002 0.000 0.297 112 H C 1.862 177.046 175.328 -0.240 0.000 1.080 112 H CA 2.333 58.170 56.048 -0.351 0.000 1.278 112 H CB -0.658 28.851 29.762 -0.423 0.000 1.365 112 H HN 0.419 nan 8.280 nan 0.000 0.489 113 W N 0.819 121.808 121.300 -0.518 0.000 2.318 113 W HA -0.089 4.571 4.660 -0.000 0.000 0.313 113 W C 2.817 179.068 176.519 -0.448 0.000 1.221 113 W CA 1.360 58.246 57.345 -0.764 0.000 1.266 113 W CB -1.384 27.156 29.460 -1.533 0.000 1.150 113 W HN 0.465 nan 8.180 nan 0.000 0.496 114 G N 0.272 109.097 108.800 0.041 0.000 2.459 114 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.217 114 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.217 114 G C 1.739 176.648 174.900 0.014 0.000 1.183 114 G CA 1.889 47.098 45.100 0.181 0.000 0.776 114 G HN 0.248 nan 8.290 nan 0.000 0.552 115 S N 0.073 115.674 115.700 -0.165 0.000 2.380 115 S HA -0.198 4.271 4.470 -0.002 0.000 0.229 115 S C 2.454 176.993 174.600 -0.101 0.000 1.043 115 S CA 1.932 60.023 58.200 -0.182 0.000 1.038 115 S CB -0.483 62.539 63.200 -0.297 0.000 0.872 115 S HN 0.688 nan 8.310 nan 0.000 0.456 116 V N -1.231 118.598 119.914 -0.142 0.000 3.650 116 V HA 0.327 4.445 4.120 -0.002 0.000 0.271 116 V C 0.040 176.167 176.094 0.055 0.000 1.281 116 V CA 0.473 62.734 62.300 -0.065 0.000 1.120 116 V CB 0.007 31.749 31.823 -0.134 0.000 0.856 116 V HN 0.248 nan 8.190 nan 0.000 0.443 117 D N -0.379 120.101 120.400 0.133 0.000 2.336 117 D HA 0.337 4.976 4.640 -0.002 0.000 0.248 117 D C 0.903 177.384 176.300 0.303 0.000 1.326 117 D CA 0.111 54.282 54.000 0.284 0.000 0.973 117 D CB 1.723 42.817 40.800 0.490 0.000 1.255 117 D HN 0.037 nan 8.370 nan 0.000 0.558 118 S N 1.477 117.311 115.700 0.224 0.000 2.387 118 S HA -0.226 4.242 4.470 -0.002 0.000 0.230 118 S C 1.660 176.376 174.600 0.193 0.000 1.035 118 S CA 0.945 59.252 58.200 0.179 0.000 1.014 118 S CB -0.320 62.959 63.200 0.131 0.000 0.836 118 S HN 0.643 nan 8.310 nan 0.000 0.466 119 H N -0.232 118.926 119.070 0.146 0.000 2.357 119 H HA -0.076 4.478 4.556 -0.002 0.000 0.301 119 H C 2.093 177.499 175.328 0.130 0.000 1.082 119 H CA 1.577 57.669 56.048 0.074 0.000 1.342 119 H CB -0.418 29.294 29.762 -0.084 0.000 1.389 119 H HN 0.467 nan 8.280 nan 0.000 0.511 120 F N 1.912 121.990 119.950 0.213 0.000 2.069 120 F HA -0.270 4.256 4.527 -0.002 0.000 0.298 120 F C 2.936 178.743 175.800 0.011 0.000 1.113 120 F CA 2.176 60.233 58.000 0.095 0.000 1.214 120 F CB -0.526 38.529 39.000 0.093 0.000 0.978 120 F HN 0.195 nan 8.300 nan 0.000 0.474 121 Q N 1.099 121.074 119.800 0.290 0.000 2.103 121 Q HA -0.281 4.058 4.340 -0.002 0.000 0.213 121 Q C 2.087 178.096 176.000 0.016 0.000 1.008 121 Q CA 3.287 59.196 55.803 0.176 0.000 0.879 121 Q CB -1.054 27.779 28.738 0.160 0.000 0.946 121 Q HN 0.629 nan 8.270 nan 0.000 0.413 122 E N -0.551 119.615 120.200 -0.057 0.000 1.998 122 E HA -0.108 4.241 4.350 -0.002 0.000 0.196 122 E C 2.158 178.662 176.600 -0.160 0.000 1.003 122 E CA 1.587 57.922 56.400 -0.109 0.000 0.829 122 E CB -1.360 28.245 29.700 -0.158 0.000 0.777 122 E HN 0.238 nan 8.360 nan 0.000 0.460 123 V N 1.375 121.101 119.914 -0.314 0.000 2.250 123 V HA -0.285 3.834 4.120 -0.002 0.000 0.250 123 V C 2.951 178.939 176.094 -0.178 0.000 1.060 123 V CA 2.647 64.780 62.300 -0.278 0.000 1.030 123 V CB -1.064 30.504 31.823 -0.425 0.000 0.643 123 V HN 0.737 nan 8.190 nan 0.000 0.445 124 A N -1.021 121.575 122.820 -0.374 0.000 1.948 124 A HA -0.335 3.984 4.320 -0.002 0.000 0.220 124 A C 2.366 179.998 177.584 0.080 0.000 1.177 124 A CA 3.113 54.983 52.037 -0.279 0.000 0.636 124 A CB -0.961 17.636 19.000 -0.671 0.000 0.815 124 A HN 0.745 nan 8.150 nan 0.000 0.449 125 Q N -0.028 119.801 119.800 0.048 0.000 2.012 125 Q HA -0.326 4.012 4.340 -0.002 0.000 0.211 125 Q C 2.100 178.125 176.000 0.042 0.000 1.009 125 Q CA 2.557 58.395 55.803 0.059 0.000 0.866 125 Q CB -0.956 27.799 28.738 0.028 0.000 0.945 125 Q HN 0.816 nan 8.270 nan 0.000 0.414 126 K N -1.308 119.124 120.400 0.054 0.000 2.360 126 K HA 0.024 4.343 4.320 -0.002 0.000 0.201 126 K C -0.210 176.166 176.600 -0.373 0.000 1.046 126 K CA 0.712 56.918 56.287 -0.135 0.000 0.945 126 K CB 0.071 32.480 32.500 -0.152 0.000 0.750 126 K HN 0.513 nan 8.250 nan 0.000 0.464 127 F N 0.904 120.850 119.950 -0.006 0.000 2.530 127 F HA 0.207 4.732 4.527 -0.003 0.000 0.318 127 F C 0.673 176.520 175.800 0.078 0.000 1.356 127 F CA -0.695 57.318 58.000 0.020 0.000 1.135 127 F CB -0.016 38.991 39.000 0.012 0.000 1.315 127 F HN -0.150 nan 8.300 nan 0.000 0.549 128 Q N -0.151 119.689 119.800 0.066 0.000 2.396 128 Q HA 0.567 4.905 4.340 -0.002 0.000 0.221 128 Q C 1.287 177.250 176.000 -0.062 0.000 1.025 128 Q CA -0.199 55.531 55.803 -0.122 0.000 0.946 128 Q CB 0.379 28.972 28.738 -0.243 0.000 1.224 128 Q HN 1.245 nan 8.270 nan 0.000 0.539 129 G N -1.392 107.315 108.800 -0.154 0.000 2.147 129 G HA2 -0.107 3.851 3.960 -0.002 0.000 0.244 129 G HA3 -0.107 3.851 3.960 -0.002 0.000 0.244 129 G C 0.015 174.956 174.900 0.069 0.000 1.005 129 G CA 0.209 45.284 45.100 -0.042 0.000 0.713 129 G HN 1.443 nan 8.290 nan 0.000 0.515 130 V N 1.679 121.732 119.914 0.231 0.000 2.348 130 V HA 0.664 4.783 4.120 -0.002 0.000 0.270 130 V C 0.796 177.011 176.094 0.201 0.000 1.037 130 V CA 0.056 62.463 62.300 0.178 0.000 0.872 130 V CB 0.772 32.711 31.823 0.193 0.000 1.002 130 V HN 0.743 nan 8.190 nan 0.000 0.464 131 R N 4.975 125.491 120.500 0.026 0.000 3.018 131 R HA 0.846 5.185 4.340 -0.002 0.000 0.243 131 R C -1.402 174.584 176.300 -0.523 0.000 1.315 131 R CA -1.089 54.944 56.100 -0.111 0.000 1.039 131 R CB 1.601 31.929 30.300 0.046 0.000 1.315 131 R HN 0.399 nan 8.270 nan 0.000 0.492 132 L N 1.628 122.143 121.223 -1.180 0.000 2.329 132 L HA 0.463 4.802 4.340 -0.002 0.000 0.279 132 L C -0.407 176.060 176.870 -0.673 0.000 1.014 132 L CA -1.151 53.097 54.840 -0.988 0.000 0.814 132 L CB 1.785 43.024 42.059 -1.367 0.000 1.257 132 L HN 0.412 nan 8.230 nan 0.000 0.424 133 L N 2.496 123.384 121.223 -0.558 0.000 2.397 133 L HA 0.373 4.712 4.340 -0.002 0.000 0.271 133 L C 0.905 177.485 176.870 -0.483 0.000 1.148 133 L CA -0.238 54.183 54.840 -0.698 0.000 0.825 133 L CB 0.346 41.870 42.059 -0.891 0.000 1.117 133 L HN 0.746 nan 8.230 nan 0.000 0.456 134 R N 3.565 123.809 120.500 -0.426 0.000 2.296 134 R HA 0.328 4.666 4.340 -0.002 0.000 0.327 134 R C -0.169 176.088 176.300 -0.072 0.000 1.137 134 R CA -0.414 55.590 56.100 -0.160 0.000 1.020 134 R CB -0.476 29.793 30.300 -0.051 0.000 1.110 134 R HN 0.722 nan 8.270 nan 0.000 0.499 135 Q N 0.500 120.274 119.800 -0.044 0.000 2.199 135 Q HA 0.234 4.572 4.340 -0.002 0.000 0.232 135 Q C -0.766 175.268 176.000 0.056 0.000 0.969 135 Q CA -0.823 55.023 55.803 0.072 0.000 0.925 135 Q CB 1.210 29.986 28.738 0.064 0.000 1.198 135 Q HN 0.788 nan 8.270 nan 0.000 0.494 136 D N 0.221 120.658 120.400 0.063 0.000 2.351 136 D HA 0.085 4.724 4.640 -0.002 0.000 0.251 136 D C -1.940 174.353 176.300 -0.011 0.000 1.137 136 D CA -1.662 52.353 54.000 0.025 0.000 0.879 136 D CB 1.188 42.000 40.800 0.021 0.000 1.181 136 D HN 0.082 nan 8.370 nan 0.000 0.448 137 P HA -0.205 nan 4.420 nan 0.000 0.215 137 P C 1.488 178.776 177.300 -0.019 0.000 1.163 137 P CA 0.791 63.874 63.100 -0.028 0.000 0.894 137 P CB 0.109 31.791 31.700 -0.029 0.000 0.791 138 I N -0.119 120.474 120.570 0.038 0.000 2.069 138 I HA -0.262 3.907 4.170 -0.002 0.000 0.237 138 I C 2.445 178.581 176.117 0.031 0.000 1.053 138 I CA 1.824 63.218 61.300 0.157 0.000 1.311 138 I CB -1.708 36.444 38.000 0.253 0.000 1.030 138 I HN 0.138 nan 8.210 nan 0.000 0.398 139 E N 0.078 120.038 120.200 -0.401 0.000 2.070 139 E HA -0.307 4.042 4.350 -0.002 0.000 0.197 139 E C 2.512 178.839 176.600 -0.455 0.000 1.004 139 E CA 2.290 57.916 56.400 -1.290 0.000 0.805 139 E CB -0.212 28.852 29.700 -1.061 0.000 0.744 139 E HN 0.539 nan 8.360 nan 0.000 0.451 140 C N 0.195 119.424 119.300 -0.119 0.000 2.425 140 C HA -0.113 4.346 4.460 -0.002 0.000 0.277 140 C C 2.667 177.773 174.990 0.193 0.000 1.280 140 C CA 0.920 60.025 59.018 0.145 0.000 1.744 140 C CB -1.239 26.564 27.740 0.106 0.000 1.989 140 C HN 0.657 nan 8.230 nan 0.000 0.491 141 L N 0.318 121.541 121.223 -0.000 0.000 1.976 141 L HA -0.021 4.317 4.340 -0.002 0.000 0.209 141 L C 2.078 178.865 176.870 -0.138 0.000 1.071 141 L CA 2.382 57.138 54.840 -0.140 0.000 0.746 141 L CB -1.305 40.526 42.059 -0.379 0.000 0.890 141 L HN 0.359 nan 8.230 nan 0.000 0.432 142 F N -0.623 119.426 119.950 0.164 0.000 2.206 142 F HA -0.106 4.419 4.527 -0.003 0.000 0.298 142 F C 2.613 178.539 175.800 0.210 0.000 1.090 142 F CA 1.271 59.411 58.000 0.234 0.000 1.323 142 F CB -0.828 38.404 39.000 0.388 0.000 1.028 142 F HN 0.055 nan 8.300 nan 0.000 0.492 143 S N -0.077 115.820 115.700 0.329 0.000 2.353 143 S HA -0.189 4.280 4.470 -0.002 0.000 0.222 143 S C 1.744 176.262 174.600 -0.137 0.000 1.035 143 S CA 1.411 59.669 58.200 0.096 0.000 1.025 143 S CB -0.578 62.682 63.200 0.100 0.000 0.902 143 S HN 0.267 nan 8.310 nan 0.000 0.440 144 F N 0.891 120.925 119.950 0.140 0.000 2.604 144 F HA 0.205 4.731 4.527 -0.002 0.000 0.298 144 F C 1.758 177.603 175.800 0.075 0.000 1.131 144 F CA 0.224 58.292 58.000 0.115 0.000 1.457 144 F CB -0.352 38.715 39.000 0.112 0.000 1.095 144 F HN 0.173 nan 8.300 nan 0.000 0.574 145 I N -1.366 119.310 120.570 0.177 0.000 2.546 145 I HA -0.273 3.896 4.170 -0.002 0.000 0.255 145 I C 1.816 178.024 176.117 0.151 0.000 1.163 145 I CA 0.696 62.090 61.300 0.157 0.000 1.457 145 I CB -0.336 37.758 38.000 0.156 0.000 1.092 145 I HN 0.177 nan 8.210 nan 0.000 0.434 146 C N 0.151 119.491 119.300 0.067 0.000 2.481 146 C HA -0.030 4.429 4.460 -0.002 0.000 0.275 146 C C 3.037 177.976 174.990 -0.085 0.000 1.419 146 C CA 0.858 59.858 59.018 -0.030 0.000 1.773 146 C CB -1.206 26.467 27.740 -0.111 0.000 1.862 146 C HN 0.610 nan 8.230 nan 0.000 0.530 147 S N 1.545 117.209 115.700 -0.061 0.000 2.436 147 S HA -0.046 4.423 4.470 -0.002 0.000 0.228 147 S C 0.978 175.634 174.600 0.093 0.000 1.014 147 S CA 0.661 58.851 58.200 -0.016 0.000 0.950 147 S CB -0.718 62.521 63.200 0.066 0.000 0.784 147 S HN 0.683 nan 8.310 nan 0.000 0.504 148 S N 2.486 118.271 115.700 0.142 0.000 2.558 148 S HA 0.065 4.534 4.470 -0.002 0.000 0.293 148 S C 0.386 175.085 174.600 0.165 0.000 1.292 148 S CA 0.052 58.358 58.200 0.176 0.000 1.063 148 S CB -0.586 62.749 63.200 0.225 0.000 0.831 148 S HN 0.710 nan 8.310 nan 0.000 0.499 149 N N 1.429 120.225 118.700 0.160 0.000 2.699 149 N HA -0.300 4.438 4.740 -0.002 0.000 0.256 149 N C -0.388 175.186 175.510 0.105 0.000 0.993 149 N CA 0.899 54.038 53.050 0.149 0.000 0.759 149 N CB -1.282 37.342 38.487 0.228 0.000 0.906 149 N HN 0.920 nan 8.380 nan 0.000 0.541 150 N N -0.702 118.042 118.700 0.073 0.000 3.243 150 N HA 0.308 5.046 4.740 -0.002 0.000 0.280 150 N C -1.846 173.686 175.510 0.036 0.000 1.545 150 N CA -0.687 52.383 53.050 0.032 0.000 0.854 150 N CB 1.006 39.488 38.487 -0.008 0.000 1.612 150 N HN 0.385 nan 8.380 nan 0.000 0.577 151 N N -0.430 118.282 118.700 0.020 0.000 2.328 151 N HA 0.357 5.096 4.740 -0.002 0.000 0.299 151 N C 0.267 175.803 175.510 0.044 0.000 1.179 151 N CA -0.718 52.352 53.050 0.032 0.000 0.793 151 N CB 1.383 39.884 38.487 0.023 0.000 1.366 151 N HN 0.518 nan 8.380 nan 0.000 0.493 152 I N -0.030 120.593 120.570 0.089 0.000 2.423 152 I HA -0.289 3.879 4.170 -0.002 0.000 0.254 152 I C 2.163 178.357 176.117 0.129 0.000 1.151 152 I CA 1.473 62.872 61.300 0.166 0.000 1.421 152 I CB -0.494 37.621 38.000 0.191 0.000 1.079 152 I HN 0.809 nan 8.210 nan 0.000 0.431 153 A N 0.730 123.595 122.820 0.074 0.000 1.841 153 A HA -0.176 4.142 4.320 -0.002 0.000 0.214 153 A C 2.476 180.075 177.584 0.025 0.000 1.195 153 A CA 1.201 53.273 52.037 0.059 0.000 0.611 153 A CB -0.535 18.489 19.000 0.040 0.000 0.835 153 A HN 0.218 nan 8.150 nan 0.000 0.443 154 R N -0.494 120.003 120.500 -0.005 0.000 2.083 154 R HA -0.129 4.210 4.340 -0.002 0.000 0.237 154 R C 2.101 178.350 176.300 -0.085 0.000 1.137 154 R CA 1.761 57.837 56.100 -0.040 0.000 0.951 154 R CB -0.689 29.582 30.300 -0.048 0.000 0.851 154 R HN 0.639 nan 8.270 nan 0.000 0.434 155 I N 0.139 120.633 120.570 -0.128 0.000 2.113 155 I HA -0.348 3.820 4.170 -0.002 0.000 0.242 155 I C 2.267 178.189 176.117 -0.325 0.000 1.064 155 I CA 1.861 62.977 61.300 -0.307 0.000 1.320 155 I CB -0.665 37.045 38.000 -0.482 0.000 1.028 155 I HN 0.218 nan 8.210 nan 0.000 0.406 156 T N 0.496 114.973 114.554 -0.129 0.000 2.665 156 T HA -0.174 4.175 4.350 -0.002 0.000 0.268 156 T C 1.912 176.605 174.700 -0.010 0.000 1.035 156 T CA 1.626 63.747 62.100 0.034 0.000 1.151 156 T CB -0.951 68.031 68.868 0.190 0.000 0.862 156 T HN 0.624 nan 8.240 nan 0.000 0.438 157 G N 1.167 109.953 108.800 -0.022 0.000 2.480 157 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.216 157 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.216 157 G C 1.582 176.446 174.900 -0.061 0.000 1.200 157 G CA 1.042 46.123 45.100 -0.031 0.000 0.782 157 G HN 0.401 nan 8.290 nan 0.000 0.554 158 M N -0.136 119.410 119.600 -0.090 0.000 2.073 158 M HA -0.131 4.347 4.480 -0.002 0.000 0.258 158 M C 2.710 178.950 176.300 -0.099 0.000 1.070 158 M CA 1.325 56.566 55.300 -0.099 0.000 1.103 158 M CB -0.508 32.018 32.600 -0.123 0.000 1.321 158 M HN 0.112 nan 8.290 nan 0.000 0.405 159 V N 0.150 119.993 119.914 -0.118 0.000 2.392 159 V HA -0.288 3.830 4.120 -0.002 0.000 0.249 159 V C 2.208 178.270 176.094 -0.055 0.000 1.059 159 V CA 2.235 64.494 62.300 -0.069 0.000 1.051 159 V CB -0.835 30.964 31.823 -0.040 0.000 0.658 159 V HN 0.541 nan 8.190 nan 0.000 0.455 160 E N 0.020 120.194 120.200 -0.043 0.000 2.047 160 E HA -0.234 4.115 4.350 -0.002 0.000 0.191 160 E C 2.421 178.960 176.600 -0.100 0.000 0.987 160 E CA 1.108 57.480 56.400 -0.047 0.000 0.799 160 E CB -0.017 29.668 29.700 -0.025 0.000 0.752 160 E HN 0.440 nan 8.360 nan 0.000 0.449 161 R N 0.459 120.897 120.500 -0.103 0.000 2.081 161 R HA -0.089 4.250 4.340 -0.002 0.000 0.235 161 R C 2.540 178.726 176.300 -0.190 0.000 1.131 161 R CA 1.268 57.288 56.100 -0.133 0.000 0.960 161 R CB -0.470 29.771 30.300 -0.099 0.000 0.856 161 R HN 0.276 nan 8.270 nan 0.000 0.436 162 L N -0.155 120.972 121.223 -0.160 0.000 2.013 162 L HA -0.314 4.024 4.340 -0.002 0.000 0.212 162 L C 1.863 178.584 176.870 -0.248 0.000 1.073 162 L CA 1.728 56.470 54.840 -0.163 0.000 0.753 162 L CB -0.267 41.701 42.059 -0.152 0.000 0.890 162 L HN 0.347 nan 8.230 nan 0.000 0.432 163 C N -0.379 118.750 119.300 -0.285 0.000 2.435 163 C HA -0.121 4.338 4.460 -0.002 0.000 0.279 163 C C 3.237 177.970 174.990 -0.429 0.000 1.321 163 C CA 1.088 59.919 59.018 -0.311 0.000 1.752 163 C CB -1.181 26.447 27.740 -0.186 0.000 1.959 163 C HN 0.739 nan 8.230 nan 0.000 0.500 164 Q N 0.445 119.981 119.800 -0.440 0.000 2.050 164 Q HA -0.043 4.296 4.340 -0.002 0.000 0.202 164 Q C 2.258 177.808 176.000 -0.750 0.000 0.980 164 Q CA 2.141 57.525 55.803 -0.699 0.000 0.840 164 Q CB -0.992 27.556 28.738 -0.316 0.000 0.898 164 Q HN 0.755 nan 8.270 nan 0.000 0.424 165 A N -1.442 121.028 122.820 -0.585 0.000 1.968 165 A HA 0.278 4.596 4.320 -0.002 0.000 0.217 165 A C 1.760 178.783 177.584 -0.936 0.000 1.169 165 A CA 1.384 52.956 52.037 -0.774 0.000 0.638 165 A CB -0.094 18.294 19.000 -1.019 0.000 0.812 165 A HN 0.630 nan 8.150 nan 0.000 0.446 166 F N -1.258 118.459 119.950 -0.387 0.000 2.767 166 F HA 0.304 4.829 4.527 -0.003 0.000 0.323 166 F C 1.451 177.099 175.800 -0.254 0.000 1.091 166 F CA -0.147 57.666 58.000 -0.310 0.000 1.192 166 F CB 0.442 39.243 39.000 -0.332 0.000 1.056 166 F HN 0.230 nan 8.300 nan 0.000 0.571 167 G N 0.955 109.670 108.800 -0.143 0.000 2.476 167 G HA2 0.451 4.410 3.960 -0.002 0.000 0.286 167 G HA3 0.451 4.410 3.960 -0.002 0.000 0.286 167 G C -2.755 172.197 174.900 0.088 0.000 1.177 167 G CA -1.392 43.679 45.100 -0.047 0.000 0.870 167 G HN -0.220 nan 8.290 nan 0.000 0.528 168 P HA 0.138 nan 4.420 nan 0.000 0.267 168 P C -0.029 177.388 177.300 0.195 0.000 1.205 168 P CA -0.217 62.965 63.100 0.136 0.000 0.765 168 P CB 0.580 32.335 31.700 0.092 0.000 0.828 169 R N 3.743 124.331 120.500 0.146 0.000 2.401 169 R HA 0.178 4.517 4.340 -0.002 0.000 0.299 169 R C 0.352 176.600 176.300 -0.087 0.000 1.064 169 R CA 0.039 56.101 56.100 -0.064 0.000 1.000 169 R CB -0.039 30.239 30.300 -0.037 0.000 0.973 169 R HN 0.495 nan 8.270 nan 0.000 0.438 170 L N 4.537 125.670 121.223 -0.149 0.000 2.814 170 L HA 0.372 4.710 4.340 -0.002 0.000 0.182 170 L C 0.350 177.172 176.870 -0.079 0.000 1.386 170 L CA -0.279 54.519 54.840 -0.070 0.000 1.190 170 L CB -0.141 41.903 42.059 -0.026 0.000 1.399 170 L HN 0.631 nan 8.230 nan 0.000 0.685 171 I N -3.083 117.442 120.570 -0.076 0.000 3.095 171 I HA 0.433 4.602 4.170 -0.002 0.000 0.310 171 I C -0.768 175.315 176.117 -0.056 0.000 1.196 171 I CA -0.592 60.658 61.300 -0.083 0.000 0.985 171 I CB 1.841 39.776 38.000 -0.108 0.000 1.250 171 I HN 0.152 nan 8.210 nan 0.000 0.446 172 Q N 2.818 122.576 119.800 -0.070 0.000 2.282 172 Q HA 0.733 5.072 4.340 -0.002 0.000 0.260 172 Q C -1.919 174.020 176.000 -0.103 0.000 0.964 172 Q CA -0.805 54.965 55.803 -0.055 0.000 0.880 172 Q CB 1.771 30.475 28.738 -0.056 0.000 1.286 172 Q HN 0.821 nan 8.270 nan 0.000 0.445 173 L N 4.506 125.661 121.223 -0.114 0.000 2.406 173 L HA 0.362 4.701 4.340 -0.002 0.000 0.272 173 L C -0.097 176.727 176.870 -0.078 0.000 0.980 173 L CA -0.650 54.035 54.840 -0.257 0.000 0.831 173 L CB 1.639 43.230 42.059 -0.780 0.000 1.253 173 L HN 0.911 nan 8.230 nan 0.000 0.406 174 D N 1.818 122.213 120.400 -0.008 0.000 3.608 174 D HA -0.273 4.365 4.640 -0.002 0.000 0.152 174 D C 0.233 176.555 176.300 0.037 0.000 0.971 174 D CA 2.280 56.317 54.000 0.063 0.000 1.072 174 D CB -0.150 40.749 40.800 0.166 0.000 0.507 174 D HN 0.941 nan 8.370 nan 0.000 0.520 175 D N 0.810 121.241 120.400 0.052 0.000 2.491 175 D HA 0.294 4.933 4.640 -0.002 0.000 0.228 175 D C -0.115 176.185 176.300 0.001 0.000 1.183 175 D CA -0.107 53.904 54.000 0.017 0.000 0.827 175 D CB 0.044 40.850 40.800 0.011 0.000 0.989 175 D HN 0.107 nan 8.370 nan 0.000 0.494 176 V N 0.406 120.324 119.914 0.008 0.000 2.409 176 V HA 0.379 4.498 4.120 -0.002 0.000 0.291 176 V C 0.018 176.039 176.094 -0.122 0.000 1.020 176 V CA -0.635 61.619 62.300 -0.077 0.000 0.848 176 V CB 1.792 33.583 31.823 -0.053 0.000 0.990 176 V HN 0.081 nan 8.190 nan 0.000 0.430 177 T N 5.185 119.635 114.554 -0.173 0.000 2.770 177 T HA 0.509 4.858 4.350 -0.002 0.000 0.297 177 T C -0.465 174.041 174.700 -0.323 0.000 0.997 177 T CA -0.160 61.830 62.100 -0.184 0.000 0.949 177 T CB 0.077 68.843 68.868 -0.169 0.000 0.941 177 T HN 0.378 nan 8.240 nan 0.000 0.457 178 Y N 2.797 122.942 120.300 -0.259 0.000 2.397 178 Y HA 0.247 4.796 4.550 -0.002 0.000 0.335 178 Y C 1.350 177.025 175.900 -0.375 0.000 1.213 178 Y CA 0.037 58.005 58.100 -0.219 0.000 1.391 178 Y CB 0.556 38.910 38.460 -0.176 0.000 1.293 178 Y HN 0.545 nan 8.280 nan 0.000 0.557 179 H N 0.129 119.224 119.070 0.043 0.000 2.768 179 H HA 0.413 4.968 4.556 -0.002 0.000 0.371 179 H C 0.028 175.386 175.328 0.051 0.000 1.151 179 H CA -0.769 55.288 56.048 0.017 0.000 1.165 179 H CB 1.920 31.653 29.762 -0.048 0.000 1.722 179 H HN 0.855 nan 8.280 nan 0.000 0.543 180 G N 0.700 109.607 108.800 0.179 0.000 2.528 180 G HA2 0.276 4.234 3.960 -0.002 0.000 0.289 180 G HA3 0.276 4.234 3.960 -0.002 0.000 0.289 180 G C -0.688 174.319 174.900 0.179 0.000 1.192 180 G CA -0.438 44.762 45.100 0.165 0.000 0.921 180 G HN 0.400 nan 8.290 nan 0.000 0.512 181 F N 1.184 121.183 119.950 0.082 0.000 2.518 181 F HA 0.352 4.878 4.527 -0.002 0.000 0.359 181 F C -1.452 174.380 175.800 0.054 0.000 1.118 181 F CA -1.290 56.754 58.000 0.074 0.000 1.287 181 F CB 0.862 39.920 39.000 0.097 0.000 1.132 181 F HN 0.177 nan 8.300 nan 0.000 0.587 182 P HA 0.046 nan 4.420 nan 0.000 0.269 182 P C -1.087 176.249 177.300 0.061 0.000 1.217 182 P CA -0.128 62.900 63.100 -0.121 0.000 0.783 182 P CB 0.531 32.046 31.700 -0.308 0.000 0.898 183 S N 1.009 116.720 115.700 0.019 0.000 2.693 183 S HA 0.287 4.755 4.470 -0.002 0.000 0.276 183 S C 1.224 175.811 174.600 -0.022 0.000 1.192 183 S CA -0.641 57.591 58.200 0.053 0.000 0.994 183 S CB 0.181 63.410 63.200 0.048 0.000 1.012 183 S HN 0.281 nan 8.310 nan 0.000 0.550 184 L N 0.482 121.728 121.223 0.039 0.000 2.017 184 L HA -0.162 4.176 4.340 -0.002 0.000 0.208 184 L C 2.952 179.798 176.870 -0.040 0.000 1.073 184 L CA 1.475 56.330 54.840 0.025 0.000 0.745 184 L CB -0.738 41.394 42.059 0.121 0.000 0.894 184 L HN 0.695 nan 8.230 nan 0.000 0.432 185 Q N -0.150 119.641 119.800 -0.014 0.000 2.045 185 Q HA -0.231 4.107 4.340 -0.002 0.000 0.206 185 Q C 2.319 178.269 176.000 -0.083 0.000 0.991 185 Q CA 2.218 58.004 55.803 -0.029 0.000 0.851 185 Q CB -0.675 28.061 28.738 -0.003 0.000 0.911 185 Q HN 0.534 nan 8.270 nan 0.000 0.418 186 A N 0.463 123.223 122.820 -0.099 0.000 1.849 186 A HA -0.227 4.092 4.320 -0.002 0.000 0.217 186 A C 2.110 179.472 177.584 -0.370 0.000 1.202 186 A CA 1.824 53.764 52.037 -0.162 0.000 0.629 186 A CB -1.132 17.801 19.000 -0.112 0.000 0.834 186 A HN 0.386 nan 8.150 nan 0.000 0.447 187 L N -0.957 120.002 121.223 -0.440 0.000 2.129 187 L HA -0.245 4.093 4.340 -0.002 0.000 0.212 187 L C 2.881 179.522 176.870 -0.382 0.000 1.087 187 L CA 1.078 55.570 54.840 -0.580 0.000 0.757 187 L CB -0.502 41.157 42.059 -0.666 0.000 0.896 187 L HN 0.503 nan 8.230 nan 0.000 0.434 188 A N 0.048 122.733 122.820 -0.225 0.000 2.119 188 A HA 0.162 4.481 4.320 -0.002 0.000 0.216 188 A C 1.548 179.066 177.584 -0.110 0.000 1.152 188 A CA 0.590 52.555 52.037 -0.119 0.000 0.708 188 A CB -0.820 18.150 19.000 -0.051 0.000 0.805 188 A HN 0.364 nan 8.150 nan 0.000 0.460 189 G N 0.817 109.531 108.800 -0.144 0.000 2.825 189 G HA2 0.300 4.258 3.960 -0.002 0.000 0.241 189 G HA3 0.300 4.258 3.960 -0.002 0.000 0.241 189 G C -2.213 172.654 174.900 -0.055 0.000 1.239 189 G CA -0.337 44.712 45.100 -0.086 0.000 0.859 189 G HN 0.310 nan 8.290 nan 0.000 0.598 190 P HA 0.227 nan 4.420 nan 0.000 0.279 190 P C -0.244 177.077 177.300 0.035 0.000 1.239 190 P CA -0.052 63.052 63.100 0.008 0.000 0.789 190 P CB 1.146 32.855 31.700 0.015 0.000 0.933 191 E N -0.406 119.815 120.200 0.035 0.000 3.496 191 E HA -0.161 4.188 4.350 -0.002 0.000 0.300 191 E C 1.006 177.673 176.600 0.113 0.000 0.877 191 E CA 0.227 56.664 56.400 0.062 0.000 1.050 191 E CB -1.997 27.741 29.700 0.064 0.000 1.532 191 E HN 0.186 nan 8.360 nan 0.000 0.447 192 V N 0.656 120.608 119.914 0.063 0.000 2.343 192 V HA -0.286 3.832 4.120 -0.002 0.000 0.247 192 V C 2.463 178.611 176.094 0.090 0.000 1.051 192 V CA 2.530 64.858 62.300 0.045 0.000 1.036 192 V CB -0.387 31.262 31.823 -0.290 0.000 0.654 192 V HN 0.342 nan 8.190 nan 0.000 0.451 193 E N 0.285 120.509 120.200 0.040 0.000 2.058 193 E HA -0.249 4.100 4.350 -0.002 0.000 0.194 193 E C 2.253 178.898 176.600 0.076 0.000 0.997 193 E CA 1.449 57.877 56.400 0.046 0.000 0.801 193 E CB -0.216 29.501 29.700 0.029 0.000 0.746 193 E HN 0.568 nan 8.360 nan 0.000 0.450 194 A N 0.899 123.766 122.820 0.078 0.000 1.972 194 A HA -0.226 4.092 4.320 -0.002 0.000 0.219 194 A C 2.103 179.749 177.584 0.104 0.000 1.169 194 A CA 1.682 53.757 52.037 0.063 0.000 0.635 194 A CB -0.794 18.227 19.000 0.036 0.000 0.810 194 A HN 0.408 nan 8.150 nan 0.000 0.446 195 H N 0.241 119.351 119.070 0.067 0.000 2.299 195 H HA 0.003 4.558 4.556 -0.002 0.000 0.302 195 H C 1.941 177.311 175.328 0.070 0.000 1.078 195 H CA 1.834 57.932 56.048 0.083 0.000 1.323 195 H CB -0.384 29.510 29.762 0.221 0.000 1.381 195 H HN 0.411 nan 8.280 nan 0.000 0.498 196 L N 0.142 121.526 121.223 0.268 0.000 2.042 196 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 196 L C 2.888 179.803 176.870 0.075 0.000 1.076 196 L CA 1.471 56.394 54.840 0.138 0.000 0.749 196 L CB -0.432 41.671 42.059 0.074 0.000 0.893 196 L HN 0.190 nan 8.230 nan 0.000 0.432 197 R N 0.752 121.289 120.500 0.062 0.000 2.105 197 R HA -0.179 4.160 4.340 -0.002 0.000 0.239 197 R C 2.122 178.432 176.300 0.018 0.000 1.135 197 R CA 1.409 57.522 56.100 0.021 0.000 0.967 197 R CB 0.010 30.320 30.300 0.017 0.000 0.861 197 R HN 0.264 nan 8.270 nan 0.000 0.442 198 K N -0.061 120.362 120.400 0.040 0.000 2.432 198 K HA -0.013 4.306 4.320 -0.002 0.000 0.196 198 K C 1.434 178.046 176.600 0.019 0.000 1.038 198 K CA 0.559 56.854 56.287 0.014 0.000 0.986 198 K CB 0.238 32.728 32.500 -0.015 0.000 0.782 198 K HN 0.278 nan 8.250 nan 0.000 0.485 199 L N -1.035 120.210 121.223 0.037 0.000 2.554 199 L HA 0.154 4.492 4.340 -0.002 0.000 0.225 199 L C 1.061 177.918 176.870 -0.022 0.000 1.104 199 L CA 0.312 55.156 54.840 0.006 0.000 0.866 199 L CB 0.420 42.482 42.059 0.005 0.000 1.047 199 L HN 0.351 nan 8.230 nan 0.000 0.468 200 G N 0.025 108.811 108.800 -0.024 0.000 2.148 200 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.203 200 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.203 200 G C 0.649 175.505 174.900 -0.073 0.000 0.993 200 G CA -0.121 44.952 45.100 -0.045 0.000 0.661 200 G HN 0.183 nan 8.290 nan 0.000 0.518 201 L N 0.701 121.879 121.223 -0.074 0.000 2.622 201 L HA 0.269 4.608 4.340 -0.002 0.000 0.233 201 L C 2.178 178.933 176.870 -0.192 0.000 1.156 201 L CA 0.795 55.565 54.840 -0.116 0.000 0.866 201 L CB -1.509 40.504 42.059 -0.077 0.000 0.980 201 L HN 0.979 nan 8.230 nan 0.000 0.448 202 G N 1.552 110.260 108.800 -0.153 0.000 2.581 202 G HA2 -0.427 3.532 3.960 -0.002 0.000 0.291 202 G HA3 -0.427 3.532 3.960 -0.002 0.000 0.291 202 G C 0.519 175.310 174.900 -0.183 0.000 1.277 202 G CA 0.824 45.818 45.100 -0.177 0.000 0.959 202 G HN 0.496 nan 8.290 nan 0.000 0.554 203 Y N 0.610 120.844 120.300 -0.110 0.000 2.465 203 Y HA 0.072 4.621 4.550 -0.002 0.000 0.289 203 Y C 2.670 178.359 175.900 -0.352 0.000 1.150 203 Y CA 1.690 59.664 58.100 -0.209 0.000 1.293 203 Y CB -0.531 37.800 38.460 -0.216 0.000 0.977 203 Y HN 0.446 nan 8.280 nan 0.000 0.556 204 R N 0.798 121.064 120.500 -0.391 0.000 2.280 204 R HA 0.090 4.428 4.340 -0.002 0.000 0.207 204 R C 2.438 178.710 176.300 -0.046 0.000 1.043 204 R CA 0.601 56.592 56.100 -0.182 0.000 1.006 204 R CB -0.324 29.894 30.300 -0.136 0.000 0.885 204 R HN 0.514 nan 8.270 nan 0.000 0.467 205 A N 1.985 124.760 122.820 -0.075 0.000 1.873 205 A HA -0.262 4.056 4.320 -0.002 0.000 0.218 205 A C 2.176 179.776 177.584 0.025 0.000 1.193 205 A CA 1.732 53.763 52.037 -0.011 0.000 0.629 205 A CB -0.523 18.469 19.000 -0.013 0.000 0.826 205 A HN 0.289 nan 8.150 nan 0.000 0.447 206 R N -2.059 118.438 120.500 -0.006 0.000 2.096 206 R HA -0.183 4.156 4.340 -0.002 0.000 0.235 206 R C 1.939 178.351 176.300 0.186 0.000 1.127 206 R CA 1.804 57.932 56.100 0.047 0.000 0.968 206 R CB -0.461 29.842 30.300 0.005 0.000 0.861 206 R HN 0.541 nan 8.270 nan 0.000 0.440 207 Y N 0.255 120.627 120.300 0.119 0.000 2.128 207 Y HA -0.190 4.359 4.550 -0.002 0.000 0.284 207 Y C 2.418 178.420 175.900 0.169 0.000 1.154 207 Y CA 0.885 59.065 58.100 0.133 0.000 1.149 207 Y CB -0.900 37.648 38.460 0.147 0.000 0.976 207 Y HN -0.105 nan 8.280 nan 0.000 0.505 208 V N -0.778 119.350 119.914 0.356 0.000 2.295 208 V HA -0.294 3.824 4.120 -0.002 0.000 0.246 208 V C 2.602 178.845 176.094 0.249 0.000 1.049 208 V CA 2.073 64.597 62.300 0.374 0.000 1.024 208 V CB -1.115 30.832 31.823 0.207 0.000 0.648 208 V HN 0.459 nan 8.190 nan 0.000 0.447 209 S N 0.018 115.790 115.700 0.120 0.000 2.359 209 S HA -0.205 4.264 4.470 -0.002 0.000 0.224 209 S C 2.108 176.766 174.600 0.097 0.000 1.035 209 S CA 1.848 60.075 58.200 0.045 0.000 1.018 209 S CB -0.367 62.847 63.200 0.023 0.000 0.876 209 S HN 0.607 nan 8.310 nan 0.000 0.448 210 A N 0.627 123.535 122.820 0.146 0.000 1.898 210 A HA 0.031 4.350 4.320 -0.002 0.000 0.216 210 A C 2.433 180.102 177.584 0.143 0.000 1.181 210 A CA 1.941 54.058 52.037 0.133 0.000 0.620 210 A CB -1.079 18.014 19.000 0.154 0.000 0.819 210 A HN 0.590 nan 8.150 nan 0.000 0.442 211 S N -0.047 115.777 115.700 0.206 0.000 2.402 211 S HA 0.036 4.505 4.470 -0.002 0.000 0.229 211 S C 2.227 176.999 174.600 0.287 0.000 1.021 211 S CA 0.978 59.296 58.200 0.196 0.000 0.974 211 S CB -0.367 62.920 63.200 0.146 0.000 0.800 211 S HN 0.766 nan 8.310 nan 0.000 0.484 212 A N 2.360 125.404 122.820 0.374 0.000 1.841 212 A HA -0.096 4.222 4.320 -0.002 0.000 0.214 212 A C 2.156 179.830 177.584 0.150 0.000 1.195 212 A CA 1.242 53.465 52.037 0.310 0.000 0.611 212 A CB -0.533 18.505 19.000 0.065 0.000 0.835 212 A HN 0.396 nan 8.150 nan 0.000 0.443 213 R N -0.470 120.081 120.500 0.086 0.000 2.091 213 R HA -0.126 4.212 4.340 -0.002 0.000 0.238 213 R C 2.488 178.806 176.300 0.031 0.000 1.136 213 R CA 1.277 57.402 56.100 0.042 0.000 0.959 213 R CB -0.557 29.759 30.300 0.027 0.000 0.856 213 R HN 0.528 nan 8.270 nan 0.000 0.437 214 A N 1.367 124.210 122.820 0.037 0.000 1.883 214 A HA -0.185 4.133 4.320 -0.002 0.000 0.217 214 A C 2.185 179.733 177.584 -0.060 0.000 1.186 214 A CA 1.404 53.431 52.037 -0.015 0.000 0.624 214 A CB -0.567 18.428 19.000 -0.007 0.000 0.822 214 A HN 0.201 nan 8.150 nan 0.000 0.444 215 I N -1.211 119.366 120.570 0.013 0.000 2.142 215 I HA -0.239 3.930 4.170 -0.002 0.000 0.240 215 I C 2.413 178.531 176.117 0.002 0.000 1.078 215 I CA 1.158 62.469 61.300 0.018 0.000 1.343 215 I CB -0.249 37.880 38.000 0.216 0.000 1.046 215 I HN 0.289 nan 8.210 nan 0.000 0.405 216 L N 0.453 121.703 121.223 0.045 0.000 2.093 216 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 216 L C 1.982 178.849 176.870 -0.005 0.000 1.085 216 L CA 1.937 56.797 54.840 0.034 0.000 0.755 216 L CB -0.527 41.559 42.059 0.045 0.000 0.904 216 L HN 0.245 nan 8.230 nan 0.000 0.435 217 E N -1.754 118.432 120.200 -0.023 0.000 2.498 217 E HA 0.058 4.407 4.350 -0.002 0.000 0.203 217 E C 0.848 177.408 176.600 -0.067 0.000 1.013 217 E CA 0.161 56.540 56.400 -0.035 0.000 0.927 217 E CB 0.437 30.125 29.700 -0.021 0.000 1.012 217 E HN 0.535 nan 8.360 nan 0.000 0.482 218 E N -0.270 119.861 120.200 -0.114 0.000 2.576 218 E HA 0.072 4.420 4.350 -0.002 0.000 0.214 218 E C 1.083 177.519 176.600 -0.274 0.000 0.859 218 E CA 0.079 56.382 56.400 -0.160 0.000 1.399 218 E CB 0.675 30.286 29.700 -0.148 0.000 1.374 218 E HN -0.062 nan 8.360 nan 0.000 0.718 219 Q N -0.248 119.321 119.800 -0.384 0.000 2.217 219 Q HA 0.228 4.566 4.340 -0.002 0.000 0.217 219 Q C 0.794 176.537 176.000 -0.429 0.000 0.844 219 Q CA 0.659 56.042 55.803 -0.699 0.000 0.957 219 Q CB 1.882 29.672 28.738 -1.581 0.000 1.127 219 Q HN 0.363 nan 8.270 nan 0.000 0.503 220 G N 0.286 108.983 108.800 -0.172 0.000 2.144 220 G HA2 -0.087 3.872 3.960 -0.002 0.000 0.218 220 G HA3 -0.087 3.872 3.960 -0.002 0.000 0.218 220 G C 0.599 175.534 174.900 0.058 0.000 0.988 220 G CA 0.149 45.232 45.100 -0.028 0.000 0.659 220 G HN 0.735 nan 8.290 nan 0.000 0.522 221 G N -0.988 107.845 108.800 0.055 0.000 2.645 221 G HA2 0.004 3.962 3.960 -0.002 0.000 0.246 221 G HA3 0.004 3.962 3.960 -0.002 0.000 0.246 221 G C 0.919 175.940 174.900 0.202 0.000 1.322 221 G CA 0.390 45.559 45.100 0.115 0.000 0.898 221 G HN 1.591 nan 8.290 nan 0.000 0.573 222 L N 0.436 121.760 121.223 0.168 0.000 2.051 222 L HA 0.011 4.350 4.340 -0.002 0.000 0.214 222 L C 3.313 180.282 176.870 0.165 0.000 1.076 222 L CA 3.523 58.464 54.840 0.169 0.000 0.758 222 L CB -1.113 41.022 42.059 0.128 0.000 0.890 222 L HN 1.628 nan 8.230 nan 0.000 0.433 223 A N -1.348 121.563 122.820 0.152 0.000 1.948 223 A HA -0.309 4.009 4.320 -0.002 0.000 0.220 223 A C 2.077 179.769 177.584 0.180 0.000 1.177 223 A CA 1.859 53.977 52.037 0.135 0.000 0.636 223 A CB -1.470 17.601 19.000 0.117 0.000 0.815 223 A HN 0.771 nan 8.150 nan 0.000 0.449 224 W N 0.722 122.038 121.300 0.026 0.000 2.315 224 W HA -0.244 4.415 4.660 -0.002 0.000 0.323 224 W C 1.889 178.418 176.519 0.017 0.000 1.233 224 W CA 2.147 59.504 57.345 0.019 0.000 1.267 224 W CB -0.779 28.691 29.460 0.017 0.000 1.160 224 W HN 0.266 nan 8.180 nan 0.000 0.474 225 L N 0.222 121.410 121.223 -0.060 0.000 1.989 225 L HA -0.321 4.018 4.340 -0.002 0.000 0.211 225 L C 2.629 179.389 176.870 -0.183 0.000 1.071 225 L CA 2.055 56.721 54.840 -0.290 0.000 0.749 225 L CB -1.305 40.692 42.059 -0.102 0.000 0.890 225 L HN 0.124 nan 8.230 nan 0.000 0.431 226 Q N -0.543 119.226 119.800 -0.052 0.000 2.376 226 Q HA -0.264 4.075 4.340 -0.002 0.000 0.211 226 Q C 2.371 178.348 176.000 -0.040 0.000 0.986 226 Q CA 1.748 57.535 55.803 -0.026 0.000 0.886 226 Q CB -0.226 28.525 28.738 0.022 0.000 0.927 226 Q HN 0.716 nan 8.270 nan 0.000 0.457 227 Q N 0.041 119.802 119.800 -0.065 0.000 2.302 227 Q HA 0.014 4.352 4.340 -0.002 0.000 0.202 227 Q C 1.853 177.793 176.000 -0.100 0.000 0.936 227 Q CA 0.503 56.276 55.803 -0.051 0.000 0.886 227 Q CB -0.193 28.543 28.738 -0.004 0.000 0.986 227 Q HN 0.231 nan 8.270 nan 0.000 0.487 228 L N 0.757 121.864 121.223 -0.194 0.000 2.275 228 L HA -0.035 4.303 4.340 -0.002 0.000 0.215 228 L C 2.401 179.204 176.870 -0.111 0.000 1.119 228 L CA 1.165 55.886 54.840 -0.198 0.000 0.790 228 L CB -0.351 41.510 42.059 -0.330 0.000 0.919 228 L HN 0.362 nan 8.230 nan 0.000 0.443 229 R N -0.281 120.167 120.500 -0.088 0.000 2.152 229 R HA -0.145 4.194 4.340 -0.002 0.000 0.232 229 R C 1.772 178.051 176.300 -0.036 0.000 1.117 229 R CA 0.886 56.955 56.100 -0.053 0.000 0.981 229 R CB -0.141 30.138 30.300 -0.036 0.000 0.870 229 R HN 0.355 nan 8.270 nan 0.000 0.451 230 E N -0.133 120.046 120.200 -0.034 0.000 2.400 230 E HA 0.089 4.437 4.350 -0.002 0.000 0.195 230 E C 0.266 176.856 176.600 -0.017 0.000 1.012 230 E CA 0.080 56.468 56.400 -0.020 0.000 0.875 230 E CB 0.396 30.089 29.700 -0.011 0.000 0.859 230 E HN 0.081 nan 8.360 nan 0.000 0.498 231 S N -0.031 115.653 115.700 -0.027 0.000 2.640 231 S HA 0.285 4.753 4.470 -0.002 0.000 0.262 231 S C 0.296 174.896 174.600 0.000 0.000 1.232 231 S CA -0.490 57.700 58.200 -0.017 0.000 0.988 231 S CB 0.900 64.080 63.200 -0.033 0.000 1.034 231 S HN 0.252 nan 8.310 nan 0.000 0.569 232 S N 0.150 115.856 115.700 0.011 0.000 2.585 232 S HA 0.264 4.733 4.470 -0.002 0.000 0.277 232 S C 0.737 175.383 174.600 0.078 0.000 1.241 232 S CA -0.600 57.622 58.200 0.036 0.000 1.041 232 S CB 0.205 63.416 63.200 0.018 0.000 0.987 232 S HN 0.688 nan 8.310 nan 0.000 0.512 233 Y N 2.732 123.013 120.300 -0.031 0.000 2.069 233 Y HA -0.240 4.308 4.550 -0.002 0.000 0.278 233 Y C 1.805 177.709 175.900 0.006 0.000 1.175 233 Y CA 2.603 60.690 58.100 -0.021 0.000 1.134 233 Y CB -1.157 37.281 38.460 -0.037 0.000 0.965 233 Y HN 0.840 nan 8.280 nan 0.000 0.498 234 E N 0.449 120.512 120.200 -0.228 0.000 2.070 234 E HA -0.203 4.146 4.350 -0.002 0.000 0.197 234 E C 2.140 178.659 176.600 -0.134 0.000 1.004 234 E CA 1.816 58.031 56.400 -0.310 0.000 0.805 234 E CB -0.306 29.285 29.700 -0.182 0.000 0.744 234 E HN 0.564 nan 8.360 nan 0.000 0.451 235 E N 0.389 120.556 120.200 -0.055 0.000 2.015 235 E HA -0.160 4.189 4.350 -0.002 0.000 0.191 235 E C 2.182 178.776 176.600 -0.010 0.000 0.991 235 E CA 1.109 57.498 56.400 -0.017 0.000 0.802 235 E CB -0.515 29.181 29.700 -0.005 0.000 0.759 235 E HN 0.263 nan 8.360 nan 0.000 0.447 236 A N 2.244 125.058 122.820 -0.009 0.000 1.859 236 A HA -0.292 4.027 4.320 -0.002 0.000 0.218 236 A C 2.186 179.763 177.584 -0.011 0.000 1.209 236 A CA 2.219 54.237 52.037 -0.031 0.000 0.639 236 A CB -1.287 17.721 19.000 0.012 0.000 0.835 236 A HN 0.422 nan 8.150 nan 0.000 0.450 237 H N 0.095 119.137 119.070 -0.047 0.000 2.353 237 H HA -0.197 4.357 4.556 -0.003 0.000 0.298 237 H C 2.110 177.405 175.328 -0.055 0.000 1.103 237 H CA 2.446 58.465 56.048 -0.049 0.000 1.293 237 H CB -0.127 29.546 29.762 -0.148 0.000 1.372 237 H HN 0.440 nan 8.280 nan 0.000 0.501 238 K N 0.732 121.173 120.400 0.067 0.000 1.978 238 K HA -0.109 4.210 4.320 -0.002 0.000 0.214 238 K C 2.454 179.070 176.600 0.028 0.000 1.049 238 K CA 1.953 58.271 56.287 0.052 0.000 0.939 238 K CB -0.909 31.614 32.500 0.038 0.000 0.721 238 K HN 0.272 nan 8.250 nan 0.000 0.441 239 A N 0.911 123.761 122.820 0.049 0.000 1.873 239 A HA -0.185 4.134 4.320 -0.002 0.000 0.218 239 A C 2.334 180.018 177.584 0.168 0.000 1.193 239 A CA 2.071 54.205 52.037 0.162 0.000 0.629 239 A CB -0.996 18.085 19.000 0.135 0.000 0.826 239 A HN 0.380 nan 8.150 nan 0.000 0.447 240 L N -0.622 120.583 121.223 -0.029 0.000 2.043 240 L HA -0.308 4.030 4.340 -0.002 0.000 0.212 240 L C 2.658 179.508 176.870 -0.034 0.000 1.075 240 L CA 1.580 56.385 54.840 -0.059 0.000 0.752 240 L CB -0.934 41.013 42.059 -0.186 0.000 0.891 240 L HN 0.521 nan 8.230 nan 0.000 0.432 241 C N -0.053 119.185 119.300 -0.103 0.000 2.409 241 C HA -0.142 4.317 4.460 -0.002 0.000 0.288 241 C C 2.653 177.629 174.990 -0.024 0.000 1.395 241 C CA 0.293 59.257 59.018 -0.090 0.000 1.792 241 C CB -1.147 26.536 27.740 -0.094 0.000 1.847 241 C HN 0.443 nan 8.230 nan 0.000 0.534 242 I N 0.608 121.198 120.570 0.034 0.000 2.142 242 I HA -0.144 4.024 4.170 -0.002 0.000 0.240 242 I C 1.089 177.207 176.117 0.001 0.000 1.078 242 I CA 0.882 62.198 61.300 0.027 0.000 1.343 242 I CB -0.647 37.381 38.000 0.048 0.000 1.046 242 I HN 0.202 nan 8.210 nan 0.000 0.405 243 L N 2.010 123.250 121.223 0.029 0.000 2.573 243 L HA -0.018 4.321 4.340 -0.002 0.000 0.290 243 L C -2.189 174.636 176.870 -0.073 0.000 1.247 243 L CA -1.210 53.630 54.840 -0.001 0.000 0.876 243 L CB -0.860 41.215 42.059 0.027 0.000 1.123 243 L HN -0.117 nan 8.230 nan 0.000 0.505 244 P HA 0.103 nan 4.420 nan 0.000 0.271 244 P C 0.675 177.660 177.300 -0.525 0.000 1.220 244 P CA 0.520 63.495 63.100 -0.208 0.000 0.768 244 P CB 1.055 32.757 31.700 0.002 0.000 0.848 245 G N 1.576 109.756 108.800 -1.033 0.000 2.148 245 G HA2 -0.191 3.767 3.960 -0.002 0.000 0.254 245 G HA3 -0.191 3.767 3.960 -0.002 0.000 0.254 245 G C -0.103 174.579 174.900 -0.362 0.000 0.981 245 G CA -0.181 44.196 45.100 -1.204 0.000 0.670 245 G HN 0.506 nan 8.290 nan 0.000 0.528 246 V N 0.969 120.730 119.914 -0.254 0.000 2.304 246 V HA 0.741 4.859 4.120 -0.002 0.000 0.278 246 V C 1.000 177.031 176.094 -0.104 0.000 1.018 246 V CA 0.045 62.268 62.300 -0.129 0.000 0.814 246 V CB 0.925 32.679 31.823 -0.115 0.000 1.021 246 V HN 0.654 nan 8.190 nan 0.000 0.440 247 G N 2.911 111.677 108.800 -0.056 0.000 2.736 247 G HA2 0.387 4.345 3.960 -0.002 0.000 0.229 247 G HA3 0.387 4.345 3.960 -0.002 0.000 0.229 247 G C 0.979 175.868 174.900 -0.019 0.000 1.380 247 G CA 0.469 45.554 45.100 -0.025 0.000 1.040 247 G HN 0.489 nan 8.290 nan 0.000 0.568 248 T N 0.204 114.807 114.554 0.083 0.000 2.708 248 T HA -0.100 4.249 4.350 -0.002 0.000 0.266 248 T C 2.242 177.096 174.700 0.257 0.000 1.037 248 T CA 1.298 63.559 62.100 0.268 0.000 1.146 248 T CB -0.170 68.865 68.868 0.278 0.000 0.865 248 T HN 0.318 nan 8.240 nan 0.000 0.435 249 K N 1.027 121.523 120.400 0.159 0.000 1.978 249 K HA -0.097 4.222 4.320 -0.002 0.000 0.214 249 K C 2.336 178.988 176.600 0.087 0.000 1.049 249 K CA 1.365 57.733 56.287 0.136 0.000 0.939 249 K CB -0.842 31.739 32.500 0.135 0.000 0.721 249 K HN 0.220 nan 8.250 nan 0.000 0.441 250 V N 1.539 121.495 119.914 0.071 0.000 2.392 250 V HA -0.264 3.855 4.120 -0.002 0.000 0.249 250 V C 2.531 178.601 176.094 -0.041 0.000 1.059 250 V CA 1.966 64.292 62.300 0.043 0.000 1.051 250 V CB -0.834 31.031 31.823 0.069 0.000 0.658 250 V HN 0.444 nan 8.190 nan 0.000 0.455 251 A N -0.493 122.283 122.820 -0.074 0.000 1.972 251 A HA -0.231 4.088 4.320 -0.002 0.000 0.219 251 A C 2.047 179.635 177.584 0.007 0.000 1.169 251 A CA 1.884 53.816 52.037 -0.175 0.000 0.635 251 A CB -0.459 18.164 19.000 -0.628 0.000 0.810 251 A HN 0.544 nan 8.150 nan 0.000 0.446 252 D N -0.445 120.039 120.400 0.141 0.000 2.123 252 D HA -0.095 4.544 4.640 -0.002 0.000 0.200 252 D C 2.088 178.355 176.300 -0.055 0.000 0.976 252 D CA 1.313 55.411 54.000 0.164 0.000 0.831 252 D CB -0.477 40.422 40.800 0.165 0.000 0.974 252 D HN 0.432 nan 8.370 nan 0.000 0.469 253 C N 0.990 120.186 119.300 -0.172 0.000 2.398 253 C HA -0.147 4.311 4.460 -0.002 0.000 0.276 253 C C 2.875 177.635 174.990 -0.383 0.000 1.222 253 C CA 0.278 59.031 59.018 -0.442 0.000 1.746 253 C CB -1.065 26.143 27.740 -0.887 0.000 2.039 253 C HN 0.346 nan 8.230 nan 0.000 0.470 254 I N 0.083 120.501 120.570 -0.254 0.000 2.179 254 I HA -0.240 3.929 4.170 -0.002 0.000 0.242 254 I C 2.644 178.687 176.117 -0.123 0.000 1.088 254 I CA 1.524 62.726 61.300 -0.163 0.000 1.357 254 I CB -0.742 37.185 38.000 -0.122 0.000 1.051 254 I HN 0.393 nan 8.210 nan 0.000 0.409 255 C N 0.497 119.751 119.300 -0.076 0.000 2.413 255 C HA -0.179 4.280 4.460 -0.002 0.000 0.276 255 C C 2.787 177.709 174.990 -0.112 0.000 1.236 255 C CA 0.693 59.682 59.018 -0.048 0.000 1.735 255 C CB -1.005 26.776 27.740 0.069 0.000 2.031 255 C HN 0.515 nan 8.230 nan 0.000 0.474 256 L N 0.017 121.150 121.223 -0.149 0.000 2.141 256 L HA 0.005 4.344 4.340 -0.002 0.000 0.209 256 L C 2.079 178.858 176.870 -0.151 0.000 1.094 256 L CA 1.983 56.728 54.840 -0.158 0.000 0.763 256 L CB -0.446 41.508 42.059 -0.175 0.000 0.908 256 L HN 0.322 nan 8.230 nan 0.000 0.437 257 M N -2.333 117.161 119.600 -0.176 0.000 2.337 257 M HA 0.279 4.758 4.480 -0.002 0.000 0.256 257 M C 1.332 177.566 176.300 -0.110 0.000 1.075 257 M CA 0.671 55.869 55.300 -0.170 0.000 1.024 257 M CB 0.474 32.959 32.600 -0.191 0.000 1.429 257 M HN 0.301 nan 8.290 nan 0.000 0.497 258 A N -0.320 122.447 122.820 -0.087 0.000 2.295 258 A HA 0.384 4.703 4.320 -0.002 0.000 0.193 258 A C 1.076 178.630 177.584 -0.050 0.000 1.512 258 A CA -0.189 51.815 52.037 -0.055 0.000 1.103 258 A CB 0.385 19.359 19.000 -0.044 0.000 1.331 258 A HN 0.332 nan 8.150 nan 0.000 0.501 259 L N 0.939 122.125 121.223 -0.063 0.000 2.848 259 L HA 0.216 4.555 4.340 -0.002 0.000 0.240 259 L C -0.583 176.258 176.870 -0.048 0.000 1.232 259 L CA -0.257 54.548 54.840 -0.059 0.000 1.031 259 L CB -0.174 41.843 42.059 -0.069 0.000 1.338 259 L HN 0.203 nan 8.230 nan 0.000 0.509 260 D N 1.267 121.646 120.400 -0.036 0.000 2.702 260 D HA -0.167 4.471 4.640 -0.002 0.000 0.233 260 D C 0.054 176.309 176.300 -0.076 0.000 1.164 260 D CA 0.942 54.925 54.000 -0.028 0.000 0.638 260 D CB -0.426 40.364 40.800 -0.017 0.000 1.041 260 D HN 0.325 nan 8.370 nan 0.000 0.422 261 K N 0.469 120.806 120.400 -0.106 0.000 2.432 261 K HA 0.199 4.517 4.320 -0.002 0.000 0.226 261 K C -1.613 174.838 176.600 -0.249 0.000 1.057 261 K CA -1.501 54.670 56.287 -0.193 0.000 1.034 261 K CB 1.529 33.900 32.500 -0.215 0.000 1.561 261 K HN 0.067 nan 8.250 nan 0.000 0.492 262 P HA -0.146 nan 4.420 nan 0.000 0.239 262 P C 0.683 177.838 177.300 -0.243 0.000 1.184 262 P CA 0.893 63.838 63.100 -0.258 0.000 0.760 262 P CB 0.467 31.621 31.700 -0.909 0.000 0.884 263 Q N -0.882 118.726 119.800 -0.319 0.000 2.356 263 Q HA 0.190 4.529 4.340 -0.002 0.000 0.205 263 Q C 0.643 176.441 176.000 -0.338 0.000 0.901 263 Q CA -0.026 55.635 55.803 -0.236 0.000 0.938 263 Q CB -0.366 28.264 28.738 -0.180 0.000 1.081 263 Q HN 0.018 nan 8.270 nan 0.000 0.517 264 A N 1.380 123.860 122.820 -0.567 0.000 2.492 264 A HA 0.409 4.728 4.320 -0.002 0.000 0.254 264 A C -0.243 177.219 177.584 -0.203 0.000 1.091 264 A CA -0.230 51.453 52.037 -0.590 0.000 0.768 264 A CB 0.456 19.108 19.000 -0.581 0.000 1.028 264 A HN 0.147 nan 8.150 nan 0.000 0.498 265 V N 6.020 125.884 119.914 -0.083 0.000 2.305 265 V HA 0.241 4.360 4.120 -0.002 0.000 0.275 265 V C -2.461 173.628 176.094 -0.008 0.000 1.020 265 V CA -1.413 60.857 62.300 -0.051 0.000 0.811 265 V CB 1.255 33.058 31.823 -0.032 0.000 1.031 265 V HN 0.761 nan 8.190 nan 0.000 0.439 266 P HA 0.095 nan 4.420 nan 0.000 0.264 266 P C -0.263 177.094 177.300 0.096 0.000 1.236 266 P CA 0.356 63.490 63.100 0.058 0.000 0.811 266 P CB 0.465 32.192 31.700 0.045 0.000 0.840 267 V N 4.977 124.959 119.914 0.115 0.000 2.432 267 V HA 0.348 4.467 4.120 -0.002 0.000 0.275 267 V C 0.402 176.624 176.094 0.213 0.000 1.043 267 V CA 0.157 62.550 62.300 0.154 0.000 0.925 267 V CB 1.226 33.136 31.823 0.145 0.000 0.985 267 V HN 0.608 nan 8.190 nan 0.000 0.466 268 D N 3.053 123.611 120.400 0.262 0.000 2.752 268 D HA 0.194 4.833 4.640 -0.002 0.000 0.313 268 D C 0.618 177.058 176.300 0.233 0.000 1.225 268 D CA -0.484 53.649 54.000 0.222 0.000 0.976 268 D CB 1.442 42.361 40.800 0.199 0.000 1.443 268 D HN 0.113 nan 8.370 nan 0.000 0.515 269 V N -0.074 119.888 119.914 0.080 0.000 2.469 269 V HA -0.259 3.860 4.120 -0.002 0.000 0.251 269 V C 2.014 178.040 176.094 -0.114 0.000 1.064 269 V CA 2.422 64.673 62.300 -0.082 0.000 1.066 269 V CB -0.985 30.762 31.823 -0.126 0.000 0.667 269 V HN 0.713 nan 8.190 nan 0.000 0.461 270 H N -0.139 118.913 119.070 -0.030 0.000 2.251 270 H HA -0.177 4.378 4.556 -0.002 0.000 0.294 270 H C 2.283 177.745 175.328 0.223 0.000 1.078 270 H CA 2.810 58.895 56.048 0.063 0.000 1.246 270 H CB -0.465 29.255 29.762 -0.070 0.000 1.358 270 H HN 0.297 nan 8.280 nan 0.000 0.488 271 M N -1.035 118.797 119.600 0.387 0.000 2.149 271 M HA -0.224 4.254 4.480 -0.002 0.000 0.261 271 M C 2.274 178.693 176.300 0.198 0.000 1.064 271 M CA 1.015 56.458 55.300 0.239 0.000 1.102 271 M CB -1.280 31.393 32.600 0.121 0.000 1.369 271 M HN 0.366 nan 8.290 nan 0.000 0.408 272 W N 0.217 121.528 121.300 0.018 0.000 2.358 272 W HA -0.187 4.472 4.660 -0.002 0.000 0.303 272 W C 2.505 179.113 176.519 0.148 0.000 1.208 272 W CA 1.390 58.758 57.345 0.039 0.000 1.274 272 W CB -1.012 28.443 29.460 -0.009 0.000 1.138 272 W HN 0.367 nan 8.180 nan 0.000 0.515 273 H N -0.583 118.728 119.070 0.401 0.000 2.352 273 H HA -0.137 4.418 4.556 -0.002 0.000 0.299 273 H C 2.252 177.729 175.328 0.248 0.000 1.097 273 H CA 1.854 58.081 56.048 0.298 0.000 1.311 273 H CB -0.971 28.963 29.762 0.287 0.000 1.377 273 H HN 0.184 nan 8.280 nan 0.000 0.504 274 I N 0.242 121.040 120.570 0.381 0.000 2.233 274 I HA -0.185 3.984 4.170 -0.002 0.000 0.243 274 I C 2.724 179.035 176.117 0.323 0.000 1.093 274 I CA 0.882 62.358 61.300 0.293 0.000 1.380 274 I CB -0.376 37.758 38.000 0.223 0.000 1.067 274 I HN 0.157 nan 8.210 nan 0.000 0.413 275 A N 0.228 123.217 122.820 0.283 0.000 1.940 275 A HA -0.269 4.050 4.320 -0.002 0.000 0.219 275 A C 2.240 179.964 177.584 0.235 0.000 1.176 275 A CA 1.729 53.923 52.037 0.261 0.000 0.631 275 A CB -0.567 18.328 19.000 -0.175 0.000 0.814 275 A HN 0.476 nan 8.150 nan 0.000 0.446 276 Q N -1.160 118.758 119.800 0.196 0.000 2.096 276 Q HA -0.133 4.206 4.340 -0.002 0.000 0.197 276 Q C 2.220 178.283 176.000 0.106 0.000 0.964 276 Q CA 1.553 57.438 55.803 0.136 0.000 0.838 276 Q CB -0.050 28.795 28.738 0.179 0.000 0.906 276 Q HN 0.832 nan 8.270 nan 0.000 0.444 277 R N -0.303 120.274 120.500 0.129 0.000 2.246 277 R HA 0.031 4.370 4.340 -0.002 0.000 0.199 277 R C 0.589 176.887 176.300 -0.003 0.000 0.984 277 R CA 1.228 57.371 56.100 0.072 0.000 1.015 277 R CB 0.306 30.659 30.300 0.089 0.000 0.930 277 R HN 0.027 nan 8.270 nan 0.000 0.475 278 D N -0.986 119.378 120.400 -0.061 0.000 2.417 278 D HA 0.083 4.722 4.640 -0.002 0.000 0.207 278 D C 0.092 175.993 176.300 -0.665 0.000 1.075 278 D CA 0.567 54.299 54.000 -0.448 0.000 0.851 278 D CB 0.454 40.782 40.800 -0.786 0.000 0.976 278 D HN 0.321 nan 8.370 nan 0.000 0.505 279 Y N -0.462 119.811 120.300 -0.045 0.000 2.666 279 Y HA 0.133 4.681 4.550 -0.003 0.000 0.260 279 Y C 0.614 176.503 175.900 -0.018 0.000 1.089 279 Y CA -0.272 57.829 58.100 0.002 0.000 1.246 279 Y CB 0.584 39.085 38.460 0.069 0.000 1.353 279 Y HN -0.285 nan 8.280 nan 0.000 0.558 280 S N 0.266 116.014 115.700 0.081 0.000 3.641 280 S HA -0.270 4.199 4.470 -0.002 0.000 0.346 280 S C -0.124 174.409 174.600 -0.112 0.000 1.074 280 S CA 0.587 58.781 58.200 -0.011 0.000 1.026 280 S CB -1.586 61.627 63.200 0.021 0.000 0.908 280 S HN 0.601 nan 8.310 nan 0.000 0.479 281 W N 3.189 124.292 121.300 -0.328 0.000 2.210 281 W HA 0.433 5.092 4.660 -0.002 0.000 0.330 281 W C 0.364 176.512 176.519 -0.618 0.000 1.334 281 W CA 0.439 57.450 57.345 -0.558 0.000 1.227 281 W CB 0.394 29.381 29.460 -0.789 0.000 1.178 281 W HN 0.312 nan 8.180 nan 0.000 0.560 282 H N 5.466 123.588 119.070 -1.581 0.000 2.717 282 H HA 0.312 4.866 4.556 -0.002 0.000 0.366 282 H C -2.243 171.941 175.328 -1.907 0.000 1.132 282 H CA -1.871 53.356 56.048 -1.368 0.000 1.180 282 H CB 1.816 31.182 29.762 -0.661 0.000 1.678 282 H HN 0.089 nan 8.280 nan 0.000 0.537 283 P HA 0.060 nan 4.420 nan 0.000 0.276 283 P C 0.638 177.711 177.300 -0.377 0.000 1.230 283 P CA 0.042 62.717 63.100 -0.708 0.000 0.776 283 P CB 1.214 32.815 31.700 -0.165 0.000 0.888 284 T N -2.133 112.273 114.554 -0.246 0.000 3.205 284 T HA -0.032 4.316 4.350 -0.002 0.000 0.238 284 T C 1.480 176.135 174.700 -0.076 0.000 0.974 284 T CA 0.882 62.885 62.100 -0.162 0.000 1.246 284 T CB -1.302 67.475 68.868 -0.153 0.000 1.007 284 T HN 0.360 nan 8.240 nan 0.000 0.414 285 T N 0.246 114.779 114.554 -0.036 0.000 3.215 285 T HA 0.470 4.819 4.350 -0.002 0.000 0.254 285 T C 1.077 175.783 174.700 0.010 0.000 1.149 285 T CA 0.483 62.578 62.100 -0.009 0.000 1.042 285 T CB -0.943 67.928 68.868 0.006 0.000 0.966 285 T HN 0.756 nan 8.240 nan 0.000 0.534 286 S N 0.566 116.276 115.700 0.016 0.000 2.690 286 S HA 0.649 5.118 4.470 -0.002 0.000 0.285 286 S C 0.967 175.586 174.600 0.030 0.000 1.135 286 S CA -0.811 57.417 58.200 0.046 0.000 1.020 286 S CB 0.773 64.032 63.200 0.099 0.000 1.159 286 S HN 0.294 nan 8.310 nan 0.000 0.534 287 Q N -0.113 119.716 119.800 0.048 0.000 2.363 287 Q HA 0.557 4.896 4.340 -0.002 0.000 0.192 287 Q C 1.044 177.068 176.000 0.040 0.000 0.994 287 Q CA 0.585 56.408 55.803 0.033 0.000 0.848 287 Q CB -0.942 27.816 28.738 0.033 0.000 0.987 287 Q HN 0.836 nan 8.270 nan 0.000 0.559 288 A N 0.790 123.646 122.820 0.060 0.000 2.387 288 A HA 0.430 4.749 4.320 -0.002 0.000 0.251 288 A C 1.154 178.799 177.584 0.102 0.000 1.113 288 A CA 0.709 52.785 52.037 0.064 0.000 0.794 288 A CB -0.239 18.794 19.000 0.056 0.000 1.069 288 A HN 0.381 nan 8.150 nan 0.000 0.506 289 K N -0.015 120.446 120.400 0.101 0.000 2.334 289 K HA 0.407 4.726 4.320 -0.002 0.000 0.195 289 K C 0.991 177.746 176.600 0.259 0.000 1.045 289 K CA 1.260 57.642 56.287 0.158 0.000 1.004 289 K CB -0.456 32.111 32.500 0.112 0.000 0.837 289 K HN 1.402 nan 8.250 nan 0.000 0.510 290 G N 0.246 109.107 108.800 0.103 0.000 2.887 290 G HA2 0.547 4.505 3.960 -0.002 0.000 0.277 290 G HA3 0.547 4.505 3.960 -0.002 0.000 0.277 290 G C -2.855 171.778 174.900 -0.444 0.000 1.346 290 G CA -1.648 43.352 45.100 -0.166 0.000 1.058 290 G HN 0.095 nan 8.290 nan 0.000 0.535 291 P HA 0.212 nan 4.420 nan 0.000 0.264 291 P C -0.286 176.896 177.300 -0.197 0.000 1.183 291 P CA 0.449 63.111 63.100 -0.729 0.000 0.763 291 P CB 1.038 32.257 31.700 -0.803 0.000 0.807 292 S N 2.520 118.221 115.700 0.002 0.000 2.597 292 S HA 0.407 4.876 4.470 -0.002 0.000 0.274 292 S C -2.479 172.185 174.600 0.106 0.000 1.132 292 S CA -1.143 57.086 58.200 0.048 0.000 0.835 292 S CB 1.351 64.589 63.200 0.063 0.000 1.092 292 S HN 0.117 nan 8.310 nan 0.000 0.457 293 P HA -0.185 nan 4.420 nan 0.000 0.216 293 P C 1.875 179.240 177.300 0.109 0.000 1.157 293 P CA 3.051 66.206 63.100 0.091 0.000 0.880 293 P CB -0.510 31.229 31.700 0.065 0.000 0.791 294 Q N 0.331 120.194 119.800 0.104 0.000 2.050 294 Q HA -0.166 4.173 4.340 -0.002 0.000 0.202 294 Q C 2.267 178.366 176.000 0.166 0.000 0.980 294 Q CA 2.919 58.788 55.803 0.109 0.000 0.840 294 Q CB -2.426 26.365 28.738 0.088 0.000 0.898 294 Q HN 0.550 nan 8.270 nan 0.000 0.424 295 T N -0.850 113.848 114.554 0.239 0.000 2.788 295 T HA -0.172 4.176 4.350 -0.002 0.000 0.268 295 T C 1.638 176.597 174.700 0.432 0.000 1.044 295 T CA 1.233 63.572 62.100 0.400 0.000 1.139 295 T CB -0.363 68.865 68.868 0.599 0.000 0.867 295 T HN 0.566 nan 8.240 nan 0.000 0.454 296 N N 1.408 120.333 118.700 0.377 0.000 2.244 296 N HA 0.002 4.740 4.740 -0.002 0.000 0.183 296 N C 1.769 177.371 175.510 0.153 0.000 1.016 296 N CA 1.085 54.328 53.050 0.322 0.000 0.866 296 N CB -0.339 38.310 38.487 0.270 0.000 0.980 296 N HN 0.443 nan 8.380 nan 0.000 0.430 297 K N 1.512 121.988 120.400 0.127 0.000 2.057 297 K HA -0.087 4.232 4.320 -0.002 0.000 0.207 297 K C 1.892 178.521 176.600 0.048 0.000 1.049 297 K CA 1.157 57.482 56.287 0.063 0.000 0.931 297 K CB -0.067 32.465 32.500 0.052 0.000 0.714 297 K HN 0.218 nan 8.250 nan 0.000 0.440 298 E N 0.131 120.389 120.200 0.095 0.000 2.028 298 E HA -0.183 4.166 4.350 -0.002 0.000 0.191 298 E C 2.017 178.611 176.600 -0.010 0.000 0.988 298 E CA 1.133 57.601 56.400 0.113 0.000 0.799 298 E CB -0.196 29.650 29.700 0.243 0.000 0.755 298 E HN 0.345 nan 8.360 nan 0.000 0.447 299 L N 0.305 121.398 121.223 -0.216 0.000 2.013 299 L HA -0.188 4.151 4.340 -0.002 0.000 0.212 299 L C 2.381 179.055 176.870 -0.327 0.000 1.073 299 L CA 1.879 56.270 54.840 -0.749 0.000 0.753 299 L CB -0.702 40.843 42.059 -0.857 0.000 0.890 299 L HN 0.356 nan 8.230 nan 0.000 0.432 300 G N -0.660 108.067 108.800 -0.122 0.000 2.422 300 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.218 300 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.218 300 G C 1.326 176.194 174.900 -0.052 0.000 1.146 300 G CA 0.793 45.871 45.100 -0.038 0.000 0.769 300 G HN 0.407 nan 8.290 nan 0.000 0.547 301 N N 0.026 118.693 118.700 -0.054 0.000 2.216 301 N HA -0.075 4.664 4.740 -0.002 0.000 0.183 301 N C 1.827 177.261 175.510 -0.128 0.000 1.017 301 N CA 0.687 53.704 53.050 -0.054 0.000 0.861 301 N CB -0.381 38.098 38.487 -0.013 0.000 0.986 301 N HN 0.324 nan 8.380 nan 0.000 0.428 302 F N 1.466 121.207 119.950 -0.348 0.000 2.043 302 F HA -0.181 4.345 4.527 -0.002 0.000 0.297 302 F C 1.932 177.303 175.800 -0.715 0.000 1.121 302 F CA 1.516 59.188 58.000 -0.545 0.000 1.199 302 F CB -0.767 37.710 39.000 -0.872 0.000 0.968 302 F HN -0.102 nan 8.300 nan 0.000 0.478 303 F N -0.040 119.471 119.950 -0.731 0.000 2.293 303 F HA -0.063 4.462 4.527 -0.003 0.000 0.300 303 F C 2.646 178.041 175.800 -0.675 0.000 1.086 303 F CA 1.094 58.456 58.000 -1.063 0.000 1.375 303 F CB -0.492 37.901 39.000 -1.011 0.000 1.045 303 F HN -0.135 nan 8.300 nan 0.000 0.516 304 R N 0.220 120.588 120.500 -0.221 0.000 2.075 304 R HA -0.131 4.208 4.340 -0.002 0.000 0.232 304 R C 2.417 178.640 176.300 -0.129 0.000 1.126 304 R CA 1.637 57.684 56.100 -0.089 0.000 0.963 304 R CB -0.289 29.989 30.300 -0.037 0.000 0.858 304 R HN 0.318 nan 8.270 nan 0.000 0.435 305 S N 0.319 115.875 115.700 -0.240 0.000 2.436 305 S HA -0.101 4.368 4.470 -0.002 0.000 0.228 305 S C 1.868 176.295 174.600 -0.287 0.000 1.014 305 S CA 0.496 58.570 58.200 -0.210 0.000 0.950 305 S CB -0.181 62.904 63.200 -0.192 0.000 0.784 305 S HN 0.224 nan 8.310 nan 0.000 0.504 306 L N 0.361 121.246 121.223 -0.563 0.000 2.044 306 L HA 0.188 4.526 4.340 -0.002 0.000 0.205 306 L C 1.970 178.694 176.870 -0.243 0.000 1.075 306 L CA 1.598 56.072 54.840 -0.610 0.000 0.747 306 L CB -0.767 40.569 42.059 -1.205 0.000 0.903 306 L HN 0.351 nan 8.230 nan 0.000 0.435 307 W N 0.045 121.253 121.300 -0.154 0.000 2.704 307 W HA 0.544 5.202 4.660 -0.002 0.000 0.266 307 W C 1.304 177.941 176.519 0.196 0.000 1.266 307 W CA 0.745 58.076 57.345 -0.023 0.000 1.377 307 W CB -1.267 28.075 29.460 -0.197 0.000 1.082 307 W HN 0.348 nan 8.180 nan 0.000 0.608 308 G N 0.211 109.194 108.800 0.304 0.000 2.582 308 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.222 308 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.222 308 G C -1.723 173.308 174.900 0.218 0.000 1.311 308 G CA -0.426 44.822 45.100 0.246 0.000 0.915 308 G HN -0.148 nan 8.290 nan 0.000 0.528 309 P HA -0.125 nan 4.420 nan 0.000 0.219 309 P C 0.832 178.170 177.300 0.065 0.000 1.153 309 P CA 1.966 65.122 63.100 0.094 0.000 0.865 309 P CB -0.106 31.663 31.700 0.114 0.000 0.788 310 Y N -2.113 118.228 120.300 0.069 0.000 2.756 310 Y HA 0.462 5.011 4.550 -0.003 0.000 0.300 310 Y C 1.902 177.950 175.900 0.247 0.000 1.113 310 Y CA -0.550 57.608 58.100 0.098 0.000 1.291 310 Y CB -0.970 37.493 38.460 0.005 0.000 1.175 310 Y HN -0.099 nan 8.280 nan 0.000 0.534 311 A N 0.382 123.377 122.820 0.291 0.000 1.903 311 A HA -0.254 4.065 4.320 -0.002 0.000 0.219 311 A C 2.620 180.250 177.584 0.077 0.000 1.191 311 A CA 2.270 54.466 52.037 0.264 0.000 0.638 311 A CB -1.221 17.930 19.000 0.250 0.000 0.823 311 A HN 0.583 nan 8.150 nan 0.000 0.451 312 G N -1.736 107.104 108.800 0.067 0.000 2.476 312 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.218 312 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.218 312 G C 1.301 176.198 174.900 -0.005 0.000 1.164 312 G CA 1.194 46.292 45.100 -0.003 0.000 0.768 312 G HN 0.623 nan 8.290 nan 0.000 0.560 313 W N 1.126 122.355 121.300 -0.117 0.000 2.338 313 W HA 0.115 4.774 4.660 -0.002 0.000 0.304 313 W C 3.058 179.277 176.519 -0.500 0.000 1.212 313 W CA 1.312 58.610 57.345 -0.077 0.000 1.264 313 W CB -0.842 28.823 29.460 0.341 0.000 1.142 313 W HN 0.304 nan 8.180 nan 0.000 0.512 314 A N -0.316 121.974 122.820 -0.883 0.000 1.883 314 A HA -0.312 4.007 4.320 -0.002 0.000 0.217 314 A C 2.008 178.836 177.584 -1.261 0.000 1.186 314 A CA 2.047 52.898 52.037 -1.975 0.000 0.624 314 A CB -1.151 15.961 19.000 -3.146 0.000 0.822 314 A HN 0.444 nan 8.150 nan 0.000 0.444 315 Q N -0.546 118.705 119.800 -0.915 0.000 2.152 315 Q HA -0.209 4.130 4.340 -0.002 0.000 0.206 315 Q C 2.178 177.761 176.000 -0.696 0.000 0.985 315 Q CA 1.762 57.105 55.803 -0.765 0.000 0.863 315 Q CB -0.369 28.000 28.738 -0.615 0.000 0.904 315 Q HN 0.634 nan 8.270 nan 0.000 0.422 316 A N -0.081 122.476 122.820 -0.438 0.000 1.908 316 A HA -0.166 4.152 4.320 -0.002 0.000 0.218 316 A C 2.205 179.687 177.584 -0.171 0.000 1.181 316 A CA 1.689 53.598 52.037 -0.214 0.000 0.627 316 A CB -0.793 18.100 19.000 -0.179 0.000 0.818 316 A HN 0.313 nan 8.150 nan 0.000 0.445 317 V N 0.340 120.104 119.914 -0.251 0.000 2.255 317 V HA -0.279 3.840 4.120 -0.002 0.000 0.247 317 V C 2.554 178.495 176.094 -0.255 0.000 1.051 317 V CA 2.016 64.201 62.300 -0.192 0.000 1.018 317 V CB -0.873 30.808 31.823 -0.237 0.000 0.641 317 V HN 0.581 nan 8.190 nan 0.000 0.445 318 L N -1.431 119.601 121.223 -0.318 0.000 2.131 318 L HA -0.158 4.181 4.340 -0.002 0.000 0.210 318 L C 2.530 179.351 176.870 -0.081 0.000 1.092 318 L CA 1.439 56.143 54.840 -0.226 0.000 0.759 318 L CB -0.675 41.287 42.059 -0.162 0.000 0.903 318 L HN 0.262 nan 8.230 nan 0.000 0.435 319 F N 0.067 119.888 119.950 -0.216 0.000 2.146 319 F HA -0.179 4.347 4.527 -0.002 0.000 0.298 319 F C 2.989 178.725 175.800 -0.107 0.000 1.096 319 F CA 1.301 59.208 58.000 -0.155 0.000 1.275 319 F CB -1.093 37.817 39.000 -0.150 0.000 1.008 319 F HN 0.028 nan 8.300 nan 0.000 0.480 320 S N -0.160 115.565 115.700 0.041 0.000 2.368 320 S HA -0.120 4.348 4.470 -0.002 0.000 0.224 320 S C 2.307 176.695 174.600 -0.354 0.000 1.029 320 S CA 1.166 59.341 58.200 -0.041 0.000 0.988 320 S CB -0.462 62.757 63.200 0.031 0.000 0.838 320 S HN 0.260 nan 8.310 nan 0.000 0.462 321 A N 0.770 123.138 122.820 -0.754 0.000 1.930 321 A HA -0.055 4.264 4.320 -0.002 0.000 0.217 321 A C 1.896 179.088 177.584 -0.653 0.000 1.175 321 A CA 1.882 52.972 52.037 -1.579 0.000 0.627 321 A CB -0.969 17.322 19.000 -1.181 0.000 0.815 321 A HN 0.642 nan 8.150 nan 0.000 0.443 322 D N 0.268 120.523 120.400 -0.242 0.000 2.075 322 D HA -0.125 4.514 4.640 -0.002 0.000 0.196 322 D C 1.851 178.164 176.300 0.021 0.000 0.985 322 D CA 1.386 55.379 54.000 -0.011 0.000 0.834 322 D CB -0.374 40.538 40.800 0.186 0.000 0.987 322 D HN 0.342 nan 8.370 nan 0.000 0.452 323 L N -0.048 121.207 121.223 0.054 0.000 2.197 323 L HA -0.151 4.187 4.340 -0.002 0.000 0.215 323 L C 1.352 178.256 176.870 0.056 0.000 1.095 323 L CA 0.931 55.800 54.840 0.048 0.000 0.764 323 L CB -0.575 41.514 42.059 0.049 0.000 0.897 323 L HN 0.047 nan 8.230 nan 0.000 0.436 324 R N 1.262 121.798 120.500 0.061 0.000 4.779 324 R HA 0.309 4.648 4.340 -0.002 0.000 0.217 324 R C 0.287 176.666 176.300 0.132 0.000 1.934 324 R CA 0.360 56.552 56.100 0.153 0.000 1.623 324 R CB -0.675 29.845 30.300 0.366 0.000 1.364 324 R HN 0.475 nan 8.270 nan 0.000 0.799 325 Q N 0.000 119.849 119.800 0.081 0.000 2.315 325 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 325 Q CA 0.000 55.845 55.803 0.069 0.000 1.022 325 Q CB 0.000 28.780 28.738 0.070 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481