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 3c8d_1_B DATA FIRST_RESID 7 DATA SEQUENCE GSESWWQSKH GPEWQRLNDE MFEVTFWWRD PQGSEEYSTI KRVWVYITGV DATA SEQUENCE TDXXXXXXPQ SMQRIAGTDV WQWTTQLNAN WRGSYCFIPT ERDDIFSAPS DATA SEQUENCE PDRLELREGW RKLLPQAIAD PLNPQSWKXX LGHAVSALEM PQAPLQPGWD DATA SEQUENCE CPQAPEIPAK EIIWKSERLK NSRRVWIFTT GXXXXXERPL AVLLDGEFWA DATA SEQUENCE QSMPVWPVLT SLTHRQQLPP AVYVLIDAID TTHRAHELPC NADFWLAVQQ DATA SEQUENCE ELLPLVKVIA PFSDRADRTV VAGQSFGGLS ALYAGLHWPE RFGCVLSQSG DATA SEQUENCE SYWWPHRGGQ QEGVLLEKLK AGEVSAEGLR IVLEAGIREP MIMRANQALY DATA SEQUENCE AQLHPIKESI FWRQVDGGHD ALCWRGGLMQ GLIDLWQPLF HD 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 7 G C 0.000 174.837 174.900 -0.105 0.000 0.946 7 G CA 0.000 44.725 45.100 -0.624 0.000 0.502 8 S N 0.010 115.669 115.700 -0.068 0.000 2.632 8 S HA 0.453 4.925 4.470 0.002 0.000 0.267 8 S C 1.153 175.929 174.600 0.292 0.000 1.276 8 S CA 0.469 58.737 58.200 0.114 0.000 0.998 8 S CB 2.290 65.526 63.200 0.060 0.000 0.953 8 S HN 0.107 nan 8.310 nan 0.000 0.547 9 E N 1.240 121.580 120.200 0.235 0.000 2.209 9 E HA -0.126 4.225 4.350 0.002 0.000 0.196 9 E C 1.820 178.544 176.600 0.206 0.000 0.993 9 E CA 1.737 58.275 56.400 0.231 0.000 0.819 9 E CB -0.496 29.276 29.700 0.120 0.000 0.745 9 E HN 0.605 nan 8.360 nan 0.000 0.477 10 S N -1.332 114.463 115.700 0.159 0.000 2.356 10 S HA -0.042 4.430 4.470 0.002 0.000 0.219 10 S C 1.395 176.054 174.600 0.098 0.000 1.036 10 S CA 0.685 58.949 58.200 0.106 0.000 0.965 10 S CB -0.653 62.591 63.200 0.073 0.000 0.864 10 S HN 0.625 nan 8.310 nan 0.000 0.471 11 W N 1.092 122.328 121.300 -0.106 0.000 2.305 11 W HA -0.196 4.465 4.660 0.002 0.000 0.308 11 W C 1.612 177.971 176.519 -0.267 0.000 1.226 11 W CA 1.801 59.000 57.345 -0.244 0.000 1.253 11 W CB -0.576 28.655 29.460 -0.382 0.000 1.146 11 W HN 0.447 nan 8.180 nan 0.000 0.507 12 W N -0.209 121.147 121.300 0.094 0.000 2.388 12 W HA -0.172 4.489 4.660 0.002 0.000 0.294 12 W C 2.595 178.987 176.519 -0.213 0.000 1.212 12 W CA 1.109 58.411 57.345 -0.071 0.000 1.271 12 W CB -0.862 28.636 29.460 0.063 0.000 1.126 12 W HN -0.142 nan 8.180 nan 0.000 0.535 13 Q N 0.372 120.232 119.800 0.098 0.000 2.297 13 Q HA -0.182 4.159 4.340 0.002 0.000 0.208 13 Q C 2.079 178.039 176.000 -0.066 0.000 0.981 13 Q CA 2.005 57.811 55.803 0.005 0.000 0.876 13 Q CB -0.309 28.449 28.738 0.033 0.000 0.921 13 Q HN 0.214 nan 8.270 nan 0.000 0.446 14 S N -1.266 114.361 115.700 -0.122 0.000 2.593 14 S HA 0.128 4.600 4.470 0.002 0.000 0.217 14 S C 0.130 174.672 174.600 -0.096 0.000 0.966 14 S CA -0.230 57.915 58.200 -0.092 0.000 0.914 14 S CB 0.274 63.340 63.200 -0.225 0.000 0.776 14 S HN -0.032 nan 8.310 nan 0.000 0.523 15 K N 2.457 122.726 120.400 -0.218 0.000 2.263 15 K HA 0.283 4.605 4.320 0.002 0.000 0.272 15 K C -0.591 175.943 176.600 -0.109 0.000 1.033 15 K CA -0.232 55.965 56.287 -0.149 0.000 0.884 15 K CB 0.603 33.007 32.500 -0.160 0.000 1.107 15 K HN 0.410 nan 8.250 nan 0.000 0.460 16 H N 1.243 120.365 119.070 0.087 0.000 2.587 16 H HA 0.247 4.804 4.556 0.002 0.000 0.245 16 H C 0.703 176.155 175.328 0.207 0.000 1.238 16 H CA -0.119 56.007 56.048 0.131 0.000 0.963 16 H CB 0.957 30.764 29.762 0.076 0.000 1.904 16 H HN 0.981 nan 8.280 nan 0.000 0.584 17 G N 1.531 110.554 108.800 0.373 0.000 2.362 17 G HA2 -0.178 3.783 3.960 0.002 0.000 0.517 17 G HA3 -0.178 3.783 3.960 0.002 0.000 0.517 17 G C -2.872 172.295 174.900 0.446 0.000 1.256 17 G CA -1.314 44.054 45.100 0.448 0.000 1.027 17 G HN 0.058 nan 8.290 nan 0.000 0.491 18 P HA 0.387 nan 4.420 nan 0.000 0.271 18 P C -0.260 177.112 177.300 0.119 0.000 1.238 18 P CA 0.262 63.419 63.100 0.095 0.000 0.794 18 P CB 0.435 31.997 31.700 -0.231 0.000 0.959 19 E N -0.440 119.762 120.200 0.004 0.000 2.343 19 E HA 0.567 4.919 4.350 0.002 0.000 0.270 19 E C -1.209 175.405 176.600 0.023 0.000 0.895 19 E CA -0.626 55.682 56.400 -0.154 0.000 0.767 19 E CB 1.586 31.277 29.700 -0.015 0.000 1.248 19 E HN 0.471 nan 8.360 nan 0.000 0.440 20 W N 0.288 121.594 121.300 0.010 0.000 3.107 20 W HA 0.551 5.213 4.660 0.003 0.000 0.331 20 W C -1.223 175.395 176.519 0.163 0.000 1.204 20 W CA -0.729 56.654 57.345 0.064 0.000 1.184 20 W CB 0.963 30.466 29.460 0.070 0.000 1.421 20 W HN 0.157 nan 8.180 nan 0.000 0.544 21 Q N 2.303 122.341 119.800 0.396 0.000 2.331 21 Q HA 0.331 4.672 4.340 0.002 0.000 0.272 21 Q C -0.801 175.218 176.000 0.032 0.000 1.062 21 Q CA -1.298 54.631 55.803 0.210 0.000 0.806 21 Q CB 3.347 32.120 28.738 0.057 0.000 1.312 21 Q HN 0.691 nan 8.270 nan 0.000 0.431 22 R N 2.474 122.775 120.500 -0.333 0.000 2.537 22 R HA 0.105 4.446 4.340 0.002 0.000 0.280 22 R C 0.371 176.410 176.300 -0.436 0.000 1.058 22 R CA 0.293 55.798 56.100 -0.992 0.000 1.057 22 R CB 0.417 30.188 30.300 -0.883 0.000 0.973 22 R HN 0.693 nan 8.270 nan 0.000 0.438 23 L N 3.222 124.212 121.223 -0.389 0.000 2.425 23 L HA 0.176 4.518 4.340 0.002 0.000 0.215 23 L C 0.483 177.256 176.870 -0.162 0.000 1.065 23 L CA 0.231 54.956 54.840 -0.192 0.000 0.842 23 L CB -0.105 41.879 42.059 -0.124 0.000 1.033 23 L HN 0.795 nan 8.230 nan 0.000 0.474 24 N N -2.699 115.884 118.700 -0.195 0.000 3.339 24 N HA 0.009 4.751 4.740 0.002 0.000 0.275 24 N C -0.745 174.698 175.510 -0.111 0.000 1.514 24 N CA -0.549 52.430 53.050 -0.119 0.000 0.879 24 N CB 0.675 39.121 38.487 -0.067 0.000 1.557 24 N HN -0.315 nan 8.380 nan 0.000 0.524 25 D N 0.144 120.515 120.400 -0.047 0.000 2.190 25 D HA -0.150 4.491 4.640 0.002 0.000 0.200 25 D C 0.967 177.286 176.300 0.031 0.000 0.992 25 D CA 1.856 55.853 54.000 -0.005 0.000 0.854 25 D CB 0.166 40.971 40.800 0.009 0.000 0.936 25 D HN 0.552 nan 8.370 nan 0.000 0.462 26 E N -1.616 118.598 120.200 0.024 0.000 2.330 26 E HA 0.206 4.557 4.350 0.002 0.000 0.200 26 E C 0.223 176.885 176.600 0.103 0.000 0.922 26 E CA 0.085 56.524 56.400 0.065 0.000 0.935 26 E CB 0.526 30.253 29.700 0.044 0.000 0.917 26 E HN 0.008 nan 8.360 nan 0.000 0.491 27 M N -0.596 119.035 119.600 0.051 0.000 2.662 27 M HA 0.494 4.975 4.480 0.002 0.000 0.310 27 M C -1.509 174.813 176.300 0.036 0.000 1.204 27 M CA -0.556 54.797 55.300 0.088 0.000 0.891 27 M CB 1.442 34.055 32.600 0.022 0.000 1.732 27 M HN -0.162 nan 8.290 nan 0.000 0.467 28 F N 0.325 120.264 119.950 -0.019 0.000 2.563 28 F HA 0.449 4.977 4.527 0.002 0.000 0.316 28 F C -0.209 175.574 175.800 -0.028 0.000 1.076 28 F CA -0.791 57.211 58.000 0.004 0.000 0.921 28 F CB 1.653 40.661 39.000 0.014 0.000 1.209 28 F HN 0.500 nan 8.300 nan 0.000 0.462 29 E N 2.358 122.639 120.200 0.134 0.000 2.167 29 E HA 0.549 4.900 4.350 0.002 0.000 0.284 29 E C -1.769 174.882 176.600 0.085 0.000 1.016 29 E CA -0.362 56.064 56.400 0.042 0.000 0.817 29 E CB 1.069 30.763 29.700 -0.011 0.000 1.080 29 E HN 0.421 nan 8.360 nan 0.000 0.397 30 V N 4.326 124.215 119.914 -0.042 0.000 2.495 30 V HA 0.338 4.460 4.120 0.002 0.000 0.298 30 V C -0.216 175.705 176.094 -0.289 0.000 1.031 30 V CA -0.725 61.510 62.300 -0.110 0.000 0.871 30 V CB 1.952 33.663 31.823 -0.187 0.000 0.988 30 V HN 0.770 nan 8.190 nan 0.000 0.432 31 T N 5.369 119.712 114.554 -0.353 0.000 2.792 31 T HA 0.655 5.007 4.350 0.002 0.000 0.280 31 T C -0.756 173.553 174.700 -0.652 0.000 0.990 31 T CA -0.113 61.702 62.100 -0.475 0.000 0.960 31 T CB 0.649 69.205 68.868 -0.520 0.000 0.939 31 T HN 0.288 nan 8.240 nan 0.000 0.439 32 F N 1.925 121.691 119.950 -0.306 0.000 2.420 32 F HA 0.594 5.123 4.527 0.003 0.000 0.342 32 F C -0.312 175.393 175.800 -0.159 0.000 1.113 32 F CA -1.101 56.867 58.000 -0.053 0.000 1.059 32 F CB 1.091 40.243 39.000 0.254 0.000 1.128 32 F HN 0.523 nan 8.300 nan 0.000 0.475 33 W N 2.539 124.175 121.300 0.560 0.000 2.606 33 W HA 0.498 5.160 4.660 0.002 0.000 0.332 33 W C -1.263 175.642 176.519 0.644 0.000 1.052 33 W CA -0.876 56.823 57.345 0.590 0.000 1.223 33 W CB 1.505 31.331 29.460 0.610 0.000 1.383 33 W HN 0.486 nan 8.180 nan 0.000 0.524 34 W N 4.349 126.047 121.300 0.663 0.000 3.042 34 W HA 0.477 5.139 4.660 0.003 0.000 0.337 34 W C -1.097 175.692 176.519 0.450 0.000 1.086 34 W CA -1.635 55.941 57.345 0.385 0.000 1.236 34 W CB 1.238 30.684 29.460 -0.023 0.000 1.381 34 W HN 0.246 nan 8.180 nan 0.000 0.472 35 R N 4.511 124.604 120.500 -0.680 0.000 2.207 35 R HA 0.135 4.476 4.340 0.002 0.000 0.334 35 R C -0.416 175.132 176.300 -1.252 0.000 1.013 35 R CA -0.428 55.142 56.100 -0.883 0.000 0.858 35 R CB 0.660 29.968 30.300 -1.653 0.000 1.094 35 R HN 0.435 nan 8.270 nan 0.000 0.457 36 D N 5.926 125.866 120.400 -0.766 0.000 2.358 36 D HA 0.057 4.699 4.640 0.002 0.000 0.258 36 D C -1.661 174.394 176.300 -0.408 0.000 1.223 36 D CA -2.080 51.463 54.000 -0.762 0.000 0.886 36 D CB 1.735 42.571 40.800 0.060 0.000 1.120 36 D HN 0.351 nan 8.370 nan 0.000 0.482 37 P HA -0.078 nan 4.420 nan 0.000 0.220 37 P C 0.483 177.743 177.300 -0.067 0.000 1.148 37 P CA 0.986 63.979 63.100 -0.178 0.000 0.803 37 P CB 0.231 31.877 31.700 -0.089 0.000 0.782 38 Q N -0.607 119.193 119.800 -0.001 0.000 2.228 38 Q HA 0.308 4.650 4.340 0.002 0.000 0.211 38 Q C 1.080 177.145 176.000 0.108 0.000 0.890 38 Q CA 0.153 55.994 55.803 0.062 0.000 0.953 38 Q CB -0.199 28.603 28.738 0.108 0.000 1.053 38 Q HN 0.153 nan 8.270 nan 0.000 0.471 39 G N 1.030 109.875 108.800 0.074 0.000 2.514 39 G HA2 -0.315 3.647 3.960 0.002 0.000 0.265 39 G HA3 -0.315 3.647 3.960 0.002 0.000 0.265 39 G C -0.030 174.969 174.900 0.165 0.000 1.150 39 G CA -0.091 45.078 45.100 0.116 0.000 0.959 39 G HN 0.367 nan 8.290 nan 0.000 0.556 40 S N 0.214 116.033 115.700 0.198 0.000 2.694 40 S HA 0.457 4.928 4.470 0.002 0.000 0.278 40 S C 1.727 176.392 174.600 0.108 0.000 1.152 40 S CA 0.902 59.174 58.200 0.120 0.000 1.010 40 S CB 1.062 64.305 63.200 0.072 0.000 1.104 40 S HN 1.082 nan 8.310 nan 0.000 0.547 41 E N 0.669 120.886 120.200 0.028 0.000 2.338 41 E HA -0.185 4.167 4.350 0.002 0.000 0.197 41 E C 1.433 178.004 176.600 -0.049 0.000 1.007 41 E CA 1.173 57.587 56.400 0.023 0.000 0.849 41 E CB -0.457 29.230 29.700 -0.022 0.000 0.774 41 E HN 0.819 nan 8.360 nan 0.000 0.506 42 E N -0.604 119.500 120.200 -0.160 0.000 2.265 42 E HA -0.161 4.190 4.350 0.002 0.000 0.196 42 E C 0.595 176.864 176.600 -0.552 0.000 0.996 42 E CA 0.975 57.124 56.400 -0.419 0.000 0.832 42 E CB 0.084 29.395 29.700 -0.648 0.000 0.756 42 E HN 0.358 nan 8.360 nan 0.000 0.491 43 Y N -1.343 118.980 120.300 0.038 0.000 2.494 43 Y HA 0.249 4.801 4.550 0.002 0.000 0.271 43 Y C 0.859 176.792 175.900 0.056 0.000 1.113 43 Y CA -0.196 57.927 58.100 0.039 0.000 1.240 43 Y CB 0.423 38.901 38.460 0.030 0.000 1.268 43 Y HN -0.155 nan 8.280 nan 0.000 0.510 44 S N 0.507 116.333 115.700 0.210 0.000 2.584 44 S HA 0.157 4.629 4.470 0.002 0.000 0.273 44 S C 1.391 176.083 174.600 0.155 0.000 1.311 44 S CA 0.308 58.625 58.200 0.194 0.000 1.034 44 S CB 0.842 64.193 63.200 0.252 0.000 0.939 44 S HN 0.452 nan 8.310 nan 0.000 0.513 45 T N 1.933 116.567 114.554 0.134 0.000 3.081 45 T HA 0.252 4.603 4.350 0.002 0.000 0.250 45 T C 0.633 175.386 174.700 0.088 0.000 1.100 45 T CA -0.098 62.059 62.100 0.094 0.000 1.038 45 T CB -0.240 68.668 68.868 0.068 0.000 0.962 45 T HN 0.480 nan 8.240 nan 0.000 0.516 46 I N 2.501 123.147 120.570 0.127 0.000 2.421 46 I HA 0.353 4.525 4.170 0.002 0.000 0.291 46 I C 0.884 177.066 176.117 0.109 0.000 1.089 46 I CA -0.175 61.158 61.300 0.055 0.000 1.354 46 I CB 1.201 39.223 38.000 0.036 0.000 1.413 46 I HN 0.085 nan 8.210 nan 0.000 0.513 47 K N 4.908 125.318 120.400 0.017 0.000 2.168 47 K HA 0.186 4.507 4.320 0.002 0.000 0.201 47 K C 0.497 177.106 176.600 0.015 0.000 1.049 47 K CA 0.865 57.199 56.287 0.077 0.000 0.974 47 K CB 0.370 32.889 32.500 0.032 0.000 0.792 47 K HN 0.354 nan 8.250 nan 0.000 0.463 48 R N -0.059 120.287 120.500 -0.257 0.000 2.807 48 R HA 0.487 4.828 4.340 0.002 0.000 0.276 48 R C -1.160 174.629 176.300 -0.852 0.000 0.979 48 R CA -0.861 54.900 56.100 -0.566 0.000 0.928 48 R CB 2.046 31.845 30.300 -0.837 0.000 1.191 48 R HN -0.247 nan 8.270 nan 0.000 0.471 49 V N 2.196 121.537 119.914 -0.957 0.000 2.357 49 V HA 0.319 4.441 4.120 0.002 0.000 0.281 49 V C -0.949 174.758 176.094 -0.646 0.000 1.015 49 V CA -1.001 60.775 62.300 -0.873 0.000 0.827 49 V CB 1.005 32.221 31.823 -1.011 0.000 1.018 49 V HN 0.596 nan 8.190 nan 0.000 0.432 50 W N 3.351 124.529 121.300 -0.202 0.000 2.287 50 W HA 0.554 5.217 4.660 0.004 0.000 0.313 50 W C 0.011 176.479 176.519 -0.085 0.000 1.267 50 W CA -0.743 56.552 57.345 -0.084 0.000 1.201 50 W CB 1.090 30.652 29.460 0.171 0.000 1.196 50 W HN 0.297 nan 8.180 nan 0.000 0.536 51 V N 4.841 124.735 119.914 -0.033 0.000 2.353 51 V HA 0.032 4.154 4.120 0.002 0.000 0.264 51 V C -0.777 175.267 176.094 -0.084 0.000 1.049 51 V CA -0.799 61.430 62.300 -0.118 0.000 0.896 51 V CB -0.426 31.053 31.823 -0.574 0.000 1.025 51 V HN 0.391 nan 8.190 nan 0.000 0.475 52 Y N 6.444 126.689 120.300 -0.092 0.000 2.369 52 Y HA 0.618 5.169 4.550 0.002 0.000 0.337 52 Y C -0.146 175.669 175.900 -0.142 0.000 0.961 52 Y CA -0.761 57.184 58.100 -0.258 0.000 1.186 52 Y CB 0.962 39.195 38.460 -0.378 0.000 1.139 52 Y HN 0.550 nan 8.280 nan 0.000 0.494 53 I N 6.419 126.714 120.570 -0.458 0.000 2.355 53 I HA 0.187 4.359 4.170 0.002 0.000 0.288 53 I C 0.066 175.978 176.117 -0.341 0.000 0.999 53 I CA -0.731 60.451 61.300 -0.197 0.000 1.163 53 I CB 1.446 39.398 38.000 -0.080 0.000 1.316 53 I HN 0.589 nan 8.210 nan 0.000 0.454 54 T N 4.666 119.105 114.554 -0.192 0.000 2.891 54 T HA 0.075 4.426 4.350 0.002 0.000 0.296 54 T C 1.334 176.000 174.700 -0.057 0.000 1.025 54 T CA 0.862 62.857 62.100 -0.174 0.000 1.149 54 T CB 0.476 69.299 68.868 -0.075 0.000 1.007 54 T HN 1.091 nan 8.240 nan 0.000 0.528 55 G N 1.690 110.428 108.800 -0.104 0.000 2.175 55 G HA2 -0.278 3.683 3.960 0.002 0.000 0.265 55 G HA3 -0.278 3.683 3.960 0.002 0.000 0.265 55 G C 0.662 175.580 174.900 0.031 0.000 0.979 55 G CA 0.436 45.526 45.100 -0.016 0.000 0.663 55 G HN 0.688 nan 8.290 nan 0.000 0.533 56 V N -1.327 118.561 119.914 -0.043 0.000 3.029 56 V HA 0.134 4.255 4.120 0.002 0.000 0.230 56 V C 2.382 178.387 176.094 -0.148 0.000 1.254 56 V CA 2.159 64.430 62.300 -0.047 0.000 1.276 56 V CB -0.021 31.777 31.823 -0.042 0.000 1.080 56 V HN 0.315 nan 8.190 nan 0.000 0.495 57 T N -1.274 113.091 114.554 -0.316 0.000 3.031 57 T HA 0.155 4.507 4.350 0.002 0.000 0.236 57 T C 0.204 174.659 174.700 -0.407 0.000 1.005 57 T CA 0.616 62.499 62.100 -0.362 0.000 1.230 57 T CB -0.091 68.472 68.868 -0.508 0.000 0.913 57 T HN 0.496 nan 8.240 nan 0.000 0.419 66 Q N 0.425 120.276 119.800 0.085 0.000 2.337 66 Q HA 0.718 5.059 4.340 0.002 0.000 0.266 66 Q C -0.785 175.237 176.000 0.036 0.000 1.023 66 Q CA -0.511 55.269 55.803 -0.039 0.000 0.829 66 Q CB 2.840 31.226 28.738 -0.587 0.000 1.306 66 Q HN 0.490 nan 8.270 nan 0.000 0.449 67 S N 2.216 117.846 115.700 -0.116 0.000 2.500 67 S HA 0.592 5.063 4.470 0.002 0.000 0.301 67 S C -0.161 174.321 174.600 -0.198 0.000 1.092 67 S CA -0.605 57.370 58.200 -0.374 0.000 1.030 67 S CB 0.704 63.412 63.200 -0.820 0.000 1.031 67 S HN 0.543 nan 8.310 nan 0.000 0.483 68 M N 3.052 122.569 119.600 -0.138 0.000 2.250 68 M HA 0.156 4.637 4.480 0.002 0.000 0.325 68 M C -0.057 176.461 176.300 0.364 0.000 1.084 68 M CA 0.302 55.723 55.300 0.201 0.000 1.161 68 M CB 0.207 32.961 32.600 0.255 0.000 1.481 68 M HN 0.654 nan 8.290 nan 0.000 0.449 69 Q N 1.898 121.887 119.800 0.315 0.000 2.331 69 Q HA 0.324 4.665 4.340 0.002 0.000 0.267 69 Q C -0.794 175.112 176.000 -0.156 0.000 1.006 69 Q CA -0.507 55.358 55.803 0.103 0.000 0.818 69 Q CB 1.483 30.254 28.738 0.055 0.000 1.276 69 Q HN 0.519 nan 8.270 nan 0.000 0.450 70 R N 4.018 124.053 120.500 -0.775 0.000 2.543 70 R HA 0.240 4.581 4.340 0.002 0.000 0.277 70 R C -0.523 175.502 176.300 -0.459 0.000 1.074 70 R CA -0.253 55.223 56.100 -1.041 0.000 1.076 70 R CB 0.482 29.810 30.300 -1.620 0.000 0.993 70 R HN 0.697 nan 8.270 nan 0.000 0.459 71 I N 4.335 124.712 120.570 -0.321 0.000 2.363 71 I HA 0.093 4.264 4.170 0.002 0.000 0.292 71 I C 0.692 176.682 176.117 -0.211 0.000 1.075 71 I CA -0.348 60.828 61.300 -0.207 0.000 1.333 71 I CB 0.870 38.772 38.000 -0.164 0.000 1.415 71 I HN 0.705 nan 8.210 nan 0.000 0.502 72 A N 5.003 127.715 122.820 -0.179 0.000 2.567 72 A HA 0.343 4.664 4.320 0.002 0.000 0.240 72 A C 1.377 178.886 177.584 -0.124 0.000 1.053 72 A CA 0.685 52.629 52.037 -0.155 0.000 0.755 72 A CB -0.231 18.698 19.000 -0.119 0.000 0.978 72 A HN 1.238 nan 8.150 nan 0.000 0.507 73 G N 1.646 110.382 108.800 -0.106 0.000 2.160 73 G HA2 -0.067 3.894 3.960 0.002 0.000 0.251 73 G HA3 -0.067 3.894 3.960 0.002 0.000 0.251 73 G C 0.468 175.329 174.900 -0.065 0.000 1.008 73 G CA 1.374 46.432 45.100 -0.071 0.000 0.724 73 G HN 2.518 nan 8.290 nan 0.000 0.514 74 T N -3.556 110.946 114.554 -0.086 0.000 2.838 74 T HA 0.598 4.949 4.350 0.002 0.000 0.292 74 T C 0.398 175.090 174.700 -0.013 0.000 1.113 74 T CA 0.419 62.484 62.100 -0.058 0.000 1.008 74 T CB 1.961 70.752 68.868 -0.129 0.000 1.259 74 T HN 0.245 nan 8.240 nan 0.000 0.520 75 D N 0.101 120.551 120.400 0.085 0.000 2.358 75 D HA 0.165 4.807 4.640 0.002 0.000 0.224 75 D C 0.175 176.669 176.300 0.324 0.000 1.123 75 D CA -0.241 53.861 54.000 0.170 0.000 0.833 75 D CB -0.388 40.493 40.800 0.135 0.000 0.946 75 D HN 0.347 nan 8.370 nan 0.000 0.505 76 V N 1.113 121.177 119.914 0.250 0.000 2.406 76 V HA 0.305 4.427 4.120 0.002 0.000 0.272 76 V C -0.531 175.737 176.094 0.290 0.000 1.043 76 V CA -0.711 61.847 62.300 0.429 0.000 0.915 76 V CB 0.378 32.237 31.823 0.061 0.000 0.988 76 V HN 0.056 nan 8.190 nan 0.000 0.466 77 W N 3.513 125.089 121.300 0.460 0.000 2.639 77 W HA 0.753 5.415 4.660 0.003 0.000 0.347 77 W C 0.010 176.794 176.519 0.442 0.000 1.067 77 W CA -0.540 57.036 57.345 0.385 0.000 1.218 77 W CB 1.411 31.115 29.460 0.407 0.000 1.393 77 W HN 0.631 nan 8.180 nan 0.000 0.557 78 Q N 0.958 121.056 119.800 0.497 0.000 2.482 78 Q HA 0.646 4.988 4.340 0.002 0.000 0.286 78 Q C -1.976 174.192 176.000 0.280 0.000 1.007 78 Q CA -1.050 54.921 55.803 0.280 0.000 0.801 78 Q CB 2.702 31.475 28.738 0.059 0.000 1.455 78 Q HN 0.539 nan 8.270 nan 0.000 0.398 79 W N 1.073 122.370 121.300 -0.006 0.000 3.217 79 W HA 0.684 5.346 4.660 0.003 0.000 0.323 79 W C -1.780 174.772 176.519 0.055 0.000 1.216 79 W CA -0.193 57.173 57.345 0.036 0.000 1.194 79 W CB 2.513 31.997 29.460 0.040 0.000 1.397 79 W HN 0.760 nan 8.180 nan 0.000 0.537 80 T N 3.722 117.819 114.554 -0.763 0.000 2.893 80 T HA 0.695 5.046 4.350 0.002 0.000 0.293 80 T C -0.910 173.109 174.700 -1.136 0.000 1.027 80 T CA -0.381 61.287 62.100 -0.720 0.000 0.988 80 T CB 2.021 70.657 68.868 -0.386 0.000 1.043 80 T HN 0.452 nan 8.240 nan 0.000 0.461 81 T N 1.297 115.361 114.554 -0.817 0.000 2.648 81 T HA 0.502 4.853 4.350 0.002 0.000 0.304 81 T C -1.942 172.565 174.700 -0.320 0.000 1.312 81 T CA -0.590 61.113 62.100 -0.661 0.000 1.023 81 T CB 1.639 69.956 68.868 -0.919 0.000 1.612 81 T HN 0.549 nan 8.240 nan 0.000 0.487 82 Q N 0.944 120.617 119.800 -0.211 0.000 2.356 82 Q HA 0.707 5.048 4.340 0.002 0.000 0.270 82 Q C -1.288 174.628 176.000 -0.139 0.000 1.058 82 Q CA -0.747 54.980 55.803 -0.125 0.000 0.802 82 Q CB 2.688 31.381 28.738 -0.075 0.000 1.303 82 Q HN 0.476 nan 8.270 nan 0.000 0.444 83 L N 1.855 123.010 121.223 -0.113 0.000 2.381 83 L HA 0.434 4.775 4.340 0.002 0.000 0.268 83 L C -0.310 176.559 176.870 -0.002 0.000 0.997 83 L CA -0.884 53.844 54.840 -0.185 0.000 0.818 83 L CB 2.061 43.915 42.059 -0.342 0.000 1.310 83 L HN 0.629 nan 8.230 nan 0.000 0.416 84 N N 0.689 119.409 118.700 0.034 0.000 2.345 84 N HA -0.019 4.722 4.740 0.002 0.000 0.243 84 N C 0.970 176.569 175.510 0.149 0.000 1.246 84 N CA 0.440 53.566 53.050 0.126 0.000 0.863 84 N CB 1.049 39.624 38.487 0.146 0.000 1.096 84 N HN 0.795 nan 8.380 nan 0.000 0.446 85 A N 2.511 125.463 122.820 0.219 0.000 2.024 85 A HA -0.209 4.112 4.320 0.002 0.000 0.220 85 A C 1.744 179.335 177.584 0.012 0.000 1.164 85 A CA 1.320 53.447 52.037 0.151 0.000 0.643 85 A CB -0.451 18.772 19.000 0.372 0.000 0.806 85 A HN 0.805 nan 8.150 nan 0.000 0.451 86 N N -2.162 116.582 118.700 0.074 0.000 2.381 86 N HA -0.120 4.622 4.740 0.002 0.000 0.182 86 N C 0.230 175.761 175.510 0.035 0.000 1.025 86 N CA 0.020 53.097 53.050 0.046 0.000 0.888 86 N CB -0.010 38.517 38.487 0.067 0.000 0.965 86 N HN 0.703 nan 8.380 nan 0.000 0.438 87 W N 2.286 123.514 121.300 -0.120 0.000 2.181 87 W HA 0.091 4.752 4.660 0.001 0.000 0.335 87 W C 0.416 176.847 176.519 -0.147 0.000 1.310 87 W CA 0.103 57.378 57.345 -0.116 0.000 1.226 87 W CB 0.430 29.827 29.460 -0.106 0.000 1.155 87 W HN -0.155 nan 8.180 nan 0.000 0.565 88 R N 4.427 124.392 120.500 -0.891 0.000 2.604 88 R HA 0.701 5.042 4.340 0.002 0.000 0.281 88 R C -0.835 174.485 176.300 -1.634 0.000 1.020 88 R CA -0.391 55.144 56.100 -0.943 0.000 0.899 88 R CB 1.394 31.399 30.300 -0.492 0.000 1.205 88 R HN 0.744 nan 8.270 nan 0.000 0.450 89 G N 0.987 108.936 108.800 -1.419 0.000 2.451 89 G HA2 0.310 4.271 3.960 0.002 0.000 0.292 89 G HA3 0.310 4.271 3.960 0.002 0.000 0.292 89 G C -1.545 173.292 174.900 -0.106 0.000 1.427 89 G CA -0.661 43.897 45.100 -0.903 0.000 0.792 89 G HN 0.511 nan 8.290 nan 0.000 0.498 90 S N -1.001 114.730 115.700 0.052 0.000 2.687 90 S HA 0.882 5.353 4.470 0.002 0.000 0.283 90 S C -0.865 173.900 174.600 0.276 0.000 1.170 90 S CA -0.298 57.976 58.200 0.124 0.000 1.008 90 S CB 1.074 64.260 63.200 -0.023 0.000 1.026 90 S HN 1.107 nan 8.310 nan 0.000 0.541 91 Y N -2.022 118.277 120.300 -0.000 0.000 2.656 91 Y HA 0.746 5.297 4.550 0.002 0.000 0.334 91 Y C -0.743 175.078 175.900 -0.131 0.000 1.179 91 Y CA -1.826 56.264 58.100 -0.017 0.000 1.050 91 Y CB 0.164 38.652 38.460 0.047 0.000 1.308 91 Y HN 0.894 nan 8.280 nan 0.000 0.456 92 C N -0.295 118.969 119.300 -0.059 0.000 3.236 92 C HA 0.842 5.304 4.460 0.002 0.000 0.312 92 C C -1.175 173.793 174.990 -0.037 0.000 1.374 92 C CA -1.299 57.579 59.018 -0.234 0.000 1.455 92 C CB 1.138 28.822 27.740 -0.093 0.000 1.834 92 C HN 0.873 nan 8.230 nan 0.000 0.460 93 F N 0.616 120.536 119.950 -0.049 0.000 2.458 93 F HA 0.695 5.223 4.527 0.002 0.000 0.330 93 F C 0.260 175.932 175.800 -0.214 0.000 1.082 93 F CA -1.048 56.867 58.000 -0.141 0.000 0.995 93 F CB 1.467 40.300 39.000 -0.278 0.000 1.170 93 F HN 0.380 nan 8.300 nan 0.000 0.478 94 I N 3.994 124.572 120.570 0.013 0.000 2.502 94 I HA 0.252 4.423 4.170 0.002 0.000 0.276 94 I C -2.699 173.275 176.117 -0.239 0.000 1.057 94 I CA -2.101 59.166 61.300 -0.056 0.000 1.163 94 I CB 0.936 39.024 38.000 0.147 0.000 1.288 94 I HN 0.159 nan 8.210 nan 0.000 0.479 95 P HA 0.186 nan 4.420 nan 0.000 0.282 95 P C -0.296 176.816 177.300 -0.313 0.000 1.274 95 P CA 0.019 62.742 63.100 -0.627 0.000 0.770 95 P CB 1.174 32.397 31.700 -0.795 0.000 0.867 96 T N 1.334 115.720 114.554 -0.280 0.000 2.993 96 T HA 0.256 4.607 4.350 0.002 0.000 0.312 96 T C 0.923 175.561 174.700 -0.105 0.000 1.115 96 T CA -0.502 61.516 62.100 -0.137 0.000 1.027 96 T CB 1.039 69.871 68.868 -0.060 0.000 1.116 96 T HN 0.262 nan 8.240 nan 0.000 0.464 97 E N 2.646 122.815 120.200 -0.052 0.000 2.204 97 E HA 0.035 4.386 4.350 0.002 0.000 0.194 97 E C 0.501 177.089 176.600 -0.020 0.000 0.989 97 E CA 0.654 57.041 56.400 -0.021 0.000 0.824 97 E CB -0.046 29.651 29.700 -0.004 0.000 0.756 97 E HN 0.339 nan 8.360 nan 0.000 0.477 98 R N 1.676 122.158 120.500 -0.030 0.000 2.473 98 R HA -0.002 4.339 4.340 0.002 0.000 0.315 98 R C -0.286 176.012 176.300 -0.002 0.000 0.972 98 R CA 0.379 56.461 56.100 -0.029 0.000 1.047 98 R CB 0.193 30.459 30.300 -0.058 0.000 0.932 98 R HN 0.182 nan 8.270 nan 0.000 0.411 99 D N 1.181 121.581 120.400 0.002 0.000 2.431 99 D HA -0.033 4.609 4.640 0.002 0.000 0.213 99 D C 0.551 176.863 176.300 0.020 0.000 1.130 99 D CA 0.083 54.101 54.000 0.030 0.000 0.834 99 D CB 0.420 41.235 40.800 0.025 0.000 0.985 99 D HN 0.470 nan 8.370 nan 0.000 0.504 100 D N -0.325 120.060 120.400 -0.024 0.000 2.323 100 D HA -0.084 4.557 4.640 0.002 0.000 0.209 100 D C 0.613 176.851 176.300 -0.103 0.000 0.973 100 D CA 0.164 54.132 54.000 -0.053 0.000 0.874 100 D CB 0.608 41.366 40.800 -0.070 0.000 0.930 100 D HN 0.199 nan 8.370 nan 0.000 0.521 101 I N 1.132 121.609 120.570 -0.154 0.000 2.354 101 I HA 0.127 4.298 4.170 0.002 0.000 0.292 101 I C -0.222 175.621 176.117 -0.457 0.000 0.989 101 I CA -0.723 60.310 61.300 -0.445 0.000 1.188 101 I CB 0.534 38.137 38.000 -0.661 0.000 1.342 101 I HN -0.196 nan 8.210 nan 0.000 0.457 102 F N 3.384 123.159 119.950 -0.292 0.000 2.983 102 F HA -0.221 4.307 4.527 0.001 0.000 0.288 102 F C 1.656 177.450 175.800 -0.010 0.000 0.980 102 F CA 0.828 58.663 58.000 -0.274 0.000 0.965 102 F CB -2.467 36.123 39.000 -0.683 0.000 0.967 102 F HN 0.623 nan 8.300 nan 0.000 0.800 103 S N -1.532 114.238 115.700 0.117 0.000 2.503 103 S HA 0.558 5.030 4.470 0.002 0.000 0.217 103 S C 1.120 175.768 174.600 0.080 0.000 0.999 103 S CA 0.180 58.443 58.200 0.105 0.000 0.914 103 S CB 0.252 63.483 63.200 0.051 0.000 0.782 103 S HN 0.787 nan 8.310 nan 0.000 0.520 104 A N 2.508 125.366 122.820 0.063 0.000 2.322 104 A HA 0.629 4.950 4.320 0.002 0.000 0.269 104 A C -1.101 176.507 177.584 0.039 0.000 1.094 104 A CA -1.390 50.670 52.037 0.039 0.000 0.807 104 A CB -0.040 18.973 19.000 0.021 0.000 1.047 104 A HN 0.241 nan 8.150 nan 0.000 0.487 105 P HA 0.022 nan 4.420 nan 0.000 0.216 105 P C 0.254 177.558 177.300 0.007 0.000 1.153 105 P CA 1.109 64.223 63.100 0.024 0.000 0.844 105 P CB 0.344 32.057 31.700 0.021 0.000 0.787 106 S N -0.492 115.207 115.700 -0.001 0.000 2.776 106 S HA 0.476 4.947 4.470 0.002 0.000 0.284 106 S C -2.675 171.914 174.600 -0.018 0.000 1.160 106 S CA -1.025 57.165 58.200 -0.016 0.000 1.051 106 S CB 0.676 63.871 63.200 -0.008 0.000 1.037 106 S HN -0.145 nan 8.310 nan 0.000 0.485 107 P HA 0.515 nan 4.420 nan 0.000 0.281 107 P C -0.973 176.313 177.300 -0.022 0.000 1.264 107 P CA -0.656 62.429 63.100 -0.025 0.000 0.824 107 P CB 0.700 32.381 31.700 -0.032 0.000 1.092 108 D N -0.152 120.242 120.400 -0.010 0.000 2.588 108 D HA 0.219 4.860 4.640 0.002 0.000 0.268 108 D C 0.968 177.271 176.300 0.006 0.000 1.176 108 D CA -0.626 53.371 54.000 -0.004 0.000 1.080 108 D CB 0.922 41.721 40.800 -0.003 0.000 1.186 108 D HN 0.020 nan 8.370 nan 0.000 0.619 109 R N -0.552 119.954 120.500 0.009 0.000 2.117 109 R HA -0.071 4.270 4.340 0.002 0.000 0.243 109 R C 2.090 178.402 176.300 0.020 0.000 1.143 109 R CA 0.986 57.097 56.100 0.017 0.000 0.968 109 R CB -0.833 29.473 30.300 0.009 0.000 0.863 109 R HN 0.529 nan 8.270 nan 0.000 0.444 110 L N 0.299 121.526 121.223 0.008 0.000 2.179 110 L HA -0.085 4.256 4.340 0.002 0.000 0.208 110 L C 2.286 179.156 176.870 0.001 0.000 1.096 110 L CA 0.794 55.635 54.840 0.002 0.000 0.779 110 L CB -0.333 41.722 42.059 -0.007 0.000 0.922 110 L HN 0.062 nan 8.230 nan 0.000 0.443 111 E N 0.379 120.580 120.200 0.002 0.000 2.016 111 E HA -0.133 4.218 4.350 0.002 0.000 0.190 111 E C 2.319 178.935 176.600 0.027 0.000 0.985 111 E CA 0.892 57.291 56.400 -0.002 0.000 0.802 111 E CB -0.288 29.413 29.700 0.001 0.000 0.762 111 E HN 0.238 nan 8.360 nan 0.000 0.448 112 L N 1.275 122.529 121.223 0.052 0.000 2.042 112 L HA -0.149 4.192 4.340 0.002 0.000 0.210 112 L C 2.429 179.422 176.870 0.204 0.000 1.076 112 L CA 1.487 56.389 54.840 0.103 0.000 0.749 112 L CB -1.260 40.866 42.059 0.112 0.000 0.893 112 L HN 0.134 nan 8.230 nan 0.000 0.432 113 R N -0.596 119.994 120.500 0.150 0.000 2.105 113 R HA -0.174 4.167 4.340 0.002 0.000 0.239 113 R C 2.154 178.505 176.300 0.084 0.000 1.135 113 R CA 0.948 57.131 56.100 0.139 0.000 0.967 113 R CB -0.043 30.296 30.300 0.065 0.000 0.861 113 R HN 0.345 nan 8.270 nan 0.000 0.442 114 E N -0.165 120.043 120.200 0.015 0.000 2.016 114 E HA -0.058 4.293 4.350 0.002 0.000 0.190 114 E C 2.009 178.532 176.600 -0.128 0.000 0.985 114 E CA 1.310 57.680 56.400 -0.050 0.000 0.802 114 E CB -0.666 28.994 29.700 -0.067 0.000 0.762 114 E HN 0.344 nan 8.360 nan 0.000 0.448 115 G N 0.330 108.990 108.800 -0.232 0.000 2.599 115 G HA2 -0.291 3.670 3.960 0.002 0.000 0.219 115 G HA3 -0.291 3.670 3.960 0.002 0.000 0.219 115 G C 1.556 176.171 174.900 -0.475 0.000 1.193 115 G CA 1.183 45.929 45.100 -0.589 0.000 0.778 115 G HN 0.362 nan 8.290 nan 0.000 0.589 116 W N 0.228 121.485 121.300 -0.073 0.000 2.392 116 W HA 0.079 4.739 4.660 0.000 0.000 0.279 116 W C 2.813 179.218 176.519 -0.190 0.000 1.225 116 W CA 0.523 57.795 57.345 -0.121 0.000 1.233 116 W CB -0.003 29.431 29.460 -0.043 0.000 1.122 116 W HN 0.085 nan 8.180 nan 0.000 0.561 117 R N 1.096 121.625 120.500 0.048 0.000 2.092 117 R HA -0.134 4.208 4.340 0.002 0.000 0.231 117 R C 1.603 177.862 176.300 -0.068 0.000 1.119 117 R CA 1.303 57.394 56.100 -0.015 0.000 0.970 117 R CB -0.031 30.258 30.300 -0.019 0.000 0.864 117 R HN 0.070 nan 8.270 nan 0.000 0.440 118 K N -0.125 120.205 120.400 -0.117 0.000 2.186 118 K HA 0.039 4.360 4.320 0.002 0.000 0.202 118 K C 1.924 178.439 176.600 -0.142 0.000 1.052 118 K CA 0.700 56.906 56.287 -0.135 0.000 0.965 118 K CB 0.097 32.493 32.500 -0.173 0.000 0.746 118 K HN 0.120 nan 8.250 nan 0.000 0.457 119 L N 0.095 121.217 121.223 -0.168 0.000 2.034 119 L HA -0.047 4.295 4.340 0.002 0.000 0.203 119 L C 2.005 178.805 176.870 -0.117 0.000 1.074 119 L CA 0.788 55.546 54.840 -0.136 0.000 0.748 119 L CB -0.513 41.446 42.059 -0.168 0.000 0.905 119 L HN 0.080 nan 8.230 nan 0.000 0.439 120 L N 0.035 121.172 121.223 -0.143 0.000 2.171 120 L HA -0.234 4.107 4.340 0.002 0.000 0.216 120 L C -0.400 176.306 176.870 -0.274 0.000 1.084 120 L CA 1.469 56.115 54.840 -0.323 0.000 0.771 120 L CB -1.764 40.056 42.059 -0.398 0.000 0.890 120 L HN 0.238 nan 8.230 nan 0.000 0.437 121 P HA -0.185 nan 4.420 nan 0.000 0.221 121 P C 1.112 178.355 177.300 -0.095 0.000 1.145 121 P CA 1.287 64.328 63.100 -0.098 0.000 0.795 121 P CB 0.008 31.665 31.700 -0.072 0.000 0.775 122 Q N -1.416 118.316 119.800 -0.113 0.000 2.319 122 Q HA 0.261 4.602 4.340 0.002 0.000 0.202 122 Q C 0.514 176.439 176.000 -0.125 0.000 0.896 122 Q CA -0.411 55.333 55.803 -0.098 0.000 0.942 122 Q CB 0.191 28.876 28.738 -0.087 0.000 1.083 122 Q HN 0.120 nan 8.270 nan 0.000 0.510 123 A N 1.799 124.502 122.820 -0.196 0.000 2.477 123 A HA 0.434 4.756 4.320 0.002 0.000 0.246 123 A C 0.138 177.639 177.584 -0.138 0.000 1.078 123 A CA -0.191 51.699 52.037 -0.244 0.000 0.770 123 A CB -0.109 18.540 19.000 -0.586 0.000 1.011 123 A HN 0.439 nan 8.150 nan 0.000 0.494 124 I N -1.192 119.313 120.570 -0.108 0.000 3.002 124 I HA 0.838 5.009 4.170 0.002 0.000 0.310 124 I C 0.279 176.308 176.117 -0.146 0.000 1.087 124 I CA -1.240 60.015 61.300 -0.075 0.000 1.017 124 I CB 1.960 39.949 38.000 -0.019 0.000 1.226 124 I HN 0.667 nan 8.210 nan 0.000 0.443 125 A N 1.684 124.404 122.820 -0.167 0.000 2.346 125 A HA 0.178 4.499 4.320 0.002 0.000 0.252 125 A C -0.185 177.252 177.584 -0.245 0.000 1.089 125 A CA -0.094 51.767 52.037 -0.294 0.000 0.797 125 A CB 0.095 18.943 19.000 -0.255 0.000 1.047 125 A HN 0.837 nan 8.150 nan 0.000 0.494 126 D N 0.658 120.828 120.400 -0.384 0.000 2.346 126 D HA 0.225 4.866 4.640 0.002 0.000 0.260 126 D C -1.699 174.661 176.300 0.101 0.000 1.252 126 D CA -1.624 52.313 54.000 -0.106 0.000 0.895 126 D CB 0.965 41.743 40.800 -0.036 0.000 1.097 126 D HN 0.084 nan 8.370 nan 0.000 0.489 127 P HA -0.001 nan 4.420 nan 0.000 0.226 127 P C 1.211 178.591 177.300 0.133 0.000 1.153 127 P CA 0.659 63.851 63.100 0.153 0.000 0.777 127 P CB 0.305 32.104 31.700 0.166 0.000 0.794 128 L N -2.223 119.124 121.223 0.206 0.000 2.554 128 L HA 0.143 4.484 4.340 0.002 0.000 0.225 128 L C 0.952 177.949 176.870 0.212 0.000 1.104 128 L CA -0.022 54.923 54.840 0.175 0.000 0.866 128 L CB -0.360 41.839 42.059 0.232 0.000 1.047 128 L HN -0.077 nan 8.230 nan 0.000 0.468 129 N N 0.936 119.773 118.700 0.228 0.000 2.430 129 N HA 0.110 4.851 4.740 0.002 0.000 0.265 129 N C -1.812 173.792 175.510 0.156 0.000 1.100 129 N CA -1.580 51.604 53.050 0.224 0.000 0.961 129 N CB 1.715 40.337 38.487 0.225 0.000 1.075 129 N HN -0.154 nan 8.380 nan 0.000 0.478 130 P HA -0.072 nan 4.420 nan 0.000 0.217 130 P C -0.407 176.972 177.300 0.131 0.000 1.150 130 P CA 1.210 64.394 63.100 0.140 0.000 0.832 130 P CB 0.230 32.021 31.700 0.151 0.000 0.787 131 Q N 0.280 120.177 119.800 0.161 0.000 2.678 131 Q HA 0.334 4.675 4.340 0.002 0.000 0.222 131 Q C -0.468 175.659 176.000 0.211 0.000 1.281 131 Q CA 0.060 55.985 55.803 0.203 0.000 0.994 131 Q CB -0.044 28.831 28.738 0.228 0.000 1.452 131 Q HN 0.044 nan 8.270 nan 0.000 0.570 132 S N 1.424 117.222 115.700 0.163 0.000 2.569 132 S HA 0.767 5.238 4.470 0.002 0.000 0.280 132 S C -1.242 173.433 174.600 0.126 0.000 1.111 132 S CA -0.913 57.267 58.200 -0.033 0.000 0.887 132 S CB 1.143 64.247 63.200 -0.160 0.000 1.095 132 S HN 0.625 nan 8.310 nan 0.000 0.476 133 W N 0.733 121.944 121.300 -0.148 0.000 2.961 133 W HA 0.785 5.446 4.660 0.001 0.000 0.368 133 W C -1.532 174.898 176.519 -0.148 0.000 1.213 133 W CA -0.991 56.250 57.345 -0.173 0.000 1.173 133 W CB 0.383 29.691 29.460 -0.253 0.000 1.487 133 W HN 0.476 nan 8.180 nan 0.000 0.585 138 G N 0.187 108.932 108.800 -0.091 0.000 2.168 138 G HA2 -0.318 3.643 3.960 0.002 0.000 0.263 138 G HA3 -0.318 3.643 3.960 0.002 0.000 0.263 138 G C 0.173 175.061 174.900 -0.021 0.000 0.977 138 G CA 1.002 46.078 45.100 -0.040 0.000 0.659 138 G HN 0.915 nan 8.290 nan 0.000 0.533 139 H N -1.133 117.887 119.070 -0.083 0.000 2.529 139 H HA 0.856 5.413 4.556 0.002 0.000 0.348 139 H C 0.318 175.545 175.328 -0.167 0.000 1.152 139 H CA -0.448 55.530 56.048 -0.117 0.000 1.202 139 H CB 1.336 31.018 29.762 -0.133 0.000 1.562 139 H HN 0.602 nan 8.280 nan 0.000 0.515 140 A N 2.274 125.025 122.820 -0.115 0.000 2.386 140 A HA 0.530 4.851 4.320 0.002 0.000 0.248 140 A C 0.261 177.624 177.584 -0.369 0.000 1.082 140 A CA 0.144 52.016 52.037 -0.276 0.000 0.789 140 A CB -0.068 18.807 19.000 -0.208 0.000 1.025 140 A HN 1.040 nan 8.150 nan 0.000 0.490 141 V N -1.141 118.338 119.914 -0.725 0.000 3.158 141 V HA 0.917 5.038 4.120 0.002 0.000 0.311 141 V C -0.110 175.306 176.094 -1.131 0.000 1.181 141 V CA -0.583 61.217 62.300 -0.834 0.000 1.054 141 V CB 1.610 32.969 31.823 -0.772 0.000 1.085 141 V HN 0.860 nan 8.190 nan 0.000 0.446 142 S N 0.374 115.416 115.700 -1.097 0.000 2.566 142 S HA 0.887 5.358 4.470 0.002 0.000 0.298 142 S C -0.098 174.175 174.600 -0.545 0.000 1.083 142 S CA -0.115 57.543 58.200 -0.904 0.000 0.978 142 S CB 1.652 64.266 63.200 -0.976 0.000 1.073 142 S HN 1.530 nan 8.310 nan 0.000 0.491 143 A N 1.611 124.439 122.820 0.013 0.000 2.331 143 A HA 0.726 5.048 4.320 0.002 0.000 0.283 143 A C -0.955 176.881 177.584 0.419 0.000 1.142 143 A CA -0.301 51.926 52.037 0.317 0.000 0.812 143 A CB 0.099 19.333 19.000 0.389 0.000 1.074 143 A HN 0.606 nan 8.150 nan 0.000 0.497 144 L N 2.125 123.594 121.223 0.410 0.000 2.406 144 L HA 0.564 4.905 4.340 0.002 0.000 0.272 144 L C -0.799 176.149 176.870 0.130 0.000 0.980 144 L CA 0.074 55.143 54.840 0.381 0.000 0.831 144 L CB 1.709 44.148 42.059 0.633 0.000 1.253 144 L HN 0.812 nan 8.230 nan 0.000 0.406 145 E N 5.790 125.953 120.200 -0.062 0.000 2.246 145 E HA 0.466 4.817 4.350 0.002 0.000 0.266 145 E C -0.956 175.383 176.600 -0.435 0.000 0.880 145 E CA -0.928 55.361 56.400 -0.185 0.000 0.762 145 E CB 2.078 31.695 29.700 -0.139 0.000 1.180 145 E HN 0.394 nan 8.360 nan 0.000 0.416 146 M N 2.252 121.604 119.600 -0.413 0.000 2.247 146 M HA 0.199 4.680 4.480 0.002 0.000 0.326 146 M C -1.655 174.345 176.300 -0.501 0.000 1.134 146 M CA -2.521 52.352 55.300 -0.710 0.000 1.136 146 M CB -0.174 32.073 32.600 -0.587 0.000 1.454 146 M HN 0.228 nan 8.290 nan 0.000 0.467 147 P HA -0.134 nan 4.420 nan 0.000 0.216 147 P C 0.323 177.571 177.300 -0.087 0.000 1.150 147 P CA 1.462 64.448 63.100 -0.191 0.000 0.843 147 P CB 0.166 31.828 31.700 -0.063 0.000 0.787 148 Q N -0.994 118.750 119.800 -0.094 0.000 2.212 148 Q HA 0.362 4.703 4.340 0.002 0.000 0.213 148 Q C 0.274 176.252 176.000 -0.037 0.000 0.874 148 Q CA -0.580 55.214 55.803 -0.014 0.000 0.965 148 Q CB 0.173 28.942 28.738 0.051 0.000 1.074 148 Q HN 0.120 nan 8.270 nan 0.000 0.473 149 A N 2.280 125.049 122.820 -0.084 0.000 2.483 149 A HA 0.281 4.602 4.320 0.002 0.000 0.238 149 A C -2.129 175.422 177.584 -0.055 0.000 1.070 149 A CA -0.964 51.021 52.037 -0.087 0.000 0.770 149 A CB -0.157 18.762 19.000 -0.134 0.000 1.008 149 A HN 0.051 nan 8.150 nan 0.000 0.497 150 P HA 0.219 nan 4.420 nan 0.000 0.271 150 P C -0.422 176.863 177.300 -0.025 0.000 1.216 150 P CA -0.130 62.952 63.100 -0.030 0.000 0.776 150 P CB 0.316 31.996 31.700 -0.033 0.000 0.881 151 L N 2.683 123.905 121.223 -0.002 0.000 2.525 151 L HA -0.028 4.313 4.340 0.002 0.000 0.278 151 L C 0.948 177.832 176.870 0.024 0.000 1.218 151 L CA 0.595 55.445 54.840 0.016 0.000 0.878 151 L CB -0.183 41.891 42.059 0.025 0.000 1.127 151 L HN 0.325 nan 8.230 nan 0.000 0.492 152 Q N 4.643 124.478 119.800 0.058 0.000 2.347 152 Q HA 0.316 4.657 4.340 0.002 0.000 0.262 152 Q C -2.276 173.834 176.000 0.184 0.000 0.980 152 Q CA -2.140 53.733 55.803 0.117 0.000 0.867 152 Q CB 1.410 30.212 28.738 0.108 0.000 1.242 152 Q HN 0.326 nan 8.270 nan 0.000 0.453 153 P HA -0.133 nan 4.420 nan 0.000 0.258 153 P C 0.834 178.142 177.300 0.014 0.000 1.172 153 P CA 1.395 64.532 63.100 0.062 0.000 0.762 153 P CB 0.467 32.185 31.700 0.030 0.000 0.764 154 G N 2.481 111.261 108.800 -0.033 0.000 2.498 154 G HA2 -0.316 3.645 3.960 0.002 0.000 0.229 154 G HA3 -0.316 3.645 3.960 0.002 0.000 0.229 154 G C 0.978 175.781 174.900 -0.161 0.000 1.156 154 G CA 0.138 45.146 45.100 -0.152 0.000 0.680 154 G HN 0.472 nan 8.290 nan 0.000 0.512 155 W N 2.581 123.857 121.300 -0.040 0.000 2.525 155 W HA 0.190 4.851 4.660 0.002 0.000 0.259 155 W C 2.309 178.812 176.519 -0.027 0.000 1.253 155 W CA 1.234 58.552 57.345 -0.045 0.000 1.262 155 W CB -0.009 29.416 29.460 -0.059 0.000 1.122 155 W HN 0.551 nan 8.180 nan 0.000 0.607 156 D N -0.913 119.588 120.400 0.168 0.000 2.271 156 D HA -0.065 4.576 4.640 0.002 0.000 0.206 156 D C 0.916 177.257 176.300 0.069 0.000 0.967 156 D CA 0.577 54.642 54.000 0.109 0.000 0.867 156 D CB -0.993 39.856 40.800 0.082 0.000 0.960 156 D HN 0.149 nan 8.370 nan 0.000 0.509 157 C N -0.153 119.172 119.300 0.042 0.000 3.328 157 C HA 0.581 5.043 4.460 0.002 0.000 0.230 157 C C -2.978 172.011 174.990 -0.002 0.000 1.232 157 C CA -2.060 56.973 59.018 0.025 0.000 1.431 157 C CB 0.301 28.058 27.740 0.028 0.000 1.818 157 C HN 0.003 nan 8.230 nan 0.000 0.484 158 P HA 0.417 nan 4.420 nan 0.000 0.288 158 P C -1.048 176.239 177.300 -0.023 0.000 1.267 158 P CA 0.537 63.611 63.100 -0.043 0.000 0.815 158 P CB 1.155 32.832 31.700 -0.038 0.000 0.989 159 Q N 1.040 120.824 119.800 -0.027 0.000 2.337 159 Q HA 0.610 4.951 4.340 0.002 0.000 0.270 159 Q C -0.393 175.610 176.000 0.004 0.000 1.043 159 Q CA -1.037 54.755 55.803 -0.019 0.000 0.794 159 Q CB 2.410 31.124 28.738 -0.040 0.000 1.281 159 Q HN 0.505 nan 8.270 nan 0.000 0.446 160 A N 3.628 126.453 122.820 0.009 0.000 2.546 160 A HA 0.295 4.616 4.320 0.002 0.000 0.243 160 A C -2.115 175.502 177.584 0.054 0.000 1.063 160 A CA -0.655 51.402 52.037 0.034 0.000 0.757 160 A CB -0.545 18.468 19.000 0.023 0.000 0.991 160 A HN 0.376 nan 8.150 nan 0.000 0.503 161 P HA 0.265 nan 4.420 nan 0.000 0.281 161 P C 0.220 177.567 177.300 0.080 0.000 1.252 161 P CA -0.272 62.920 63.100 0.154 0.000 0.778 161 P CB 1.098 33.005 31.700 0.345 0.000 0.895 162 E N 2.149 122.373 120.200 0.039 0.000 2.274 162 E HA 0.017 4.368 4.350 0.002 0.000 0.194 162 E C 0.002 176.607 176.600 0.009 0.000 0.996 162 E CA 0.577 56.985 56.400 0.014 0.000 0.840 162 E CB 0.033 29.731 29.700 -0.003 0.000 0.772 162 E HN 0.451 nan 8.360 nan 0.000 0.491 163 I N 2.530 123.107 120.570 0.012 0.000 2.439 163 I HA 0.284 4.455 4.170 0.002 0.000 0.283 163 I C -2.243 173.897 176.117 0.039 0.000 1.023 163 I CA -2.443 58.855 61.300 -0.003 0.000 1.100 163 I CB 1.630 39.602 38.000 -0.045 0.000 1.238 163 I HN -0.097 nan 8.210 nan 0.000 0.445 164 P HA 0.128 nan 4.420 nan 0.000 0.269 164 P C -0.210 177.065 177.300 -0.042 0.000 1.215 164 P CA -0.298 62.775 63.100 -0.045 0.000 0.780 164 P CB 0.797 32.450 31.700 -0.078 0.000 0.898 165 A N 2.074 124.727 122.820 -0.278 0.000 2.466 165 A HA 0.185 4.506 4.320 0.002 0.000 0.238 165 A C 0.456 177.991 177.584 -0.082 0.000 1.074 165 A CA 0.073 51.985 52.037 -0.208 0.000 0.774 165 A CB -0.261 18.067 19.000 -1.121 0.000 1.015 165 A HN 0.513 nan 8.150 nan 0.000 0.498 166 K N 1.039 121.460 120.400 0.035 0.000 2.183 166 K HA 0.333 4.654 4.320 0.002 0.000 0.274 166 K C -0.300 176.324 176.600 0.041 0.000 1.009 166 K CA -0.048 56.258 56.287 0.033 0.000 0.888 166 K CB 0.836 33.352 32.500 0.027 0.000 1.078 166 K HN 0.711 nan 8.250 nan 0.000 0.459 167 E N 5.562 125.747 120.200 -0.026 0.000 2.151 167 E HA 0.338 4.690 4.350 0.002 0.000 0.275 167 E C -0.650 175.844 176.600 -0.178 0.000 0.936 167 E CA -0.761 55.505 56.400 -0.225 0.000 0.777 167 E CB 0.717 30.250 29.700 -0.280 0.000 1.108 167 E HN 0.683 nan 8.360 nan 0.000 0.401 168 I N 0.984 121.429 120.570 -0.209 0.000 3.206 168 I HA 0.568 4.739 4.170 0.002 0.000 0.313 168 I C -0.933 175.108 176.117 -0.126 0.000 1.103 168 I CA -1.278 59.954 61.300 -0.113 0.000 0.985 168 I CB 1.909 39.881 38.000 -0.047 0.000 1.240 168 I HN 0.407 nan 8.210 nan 0.000 0.464 169 I N 2.226 122.768 120.570 -0.047 0.000 2.378 169 I HA 0.229 4.400 4.170 0.002 0.000 0.291 169 I C -1.505 174.674 176.117 0.104 0.000 0.992 169 I CA -0.282 61.011 61.300 -0.013 0.000 1.154 169 I CB 1.729 39.709 38.000 -0.032 0.000 1.315 169 I HN 0.643 nan 8.210 nan 0.000 0.448 170 W N 8.671 129.920 121.300 -0.085 0.000 2.288 170 W HA 0.327 4.989 4.660 0.002 0.000 0.325 170 W C -0.344 176.145 176.519 -0.050 0.000 1.019 170 W CA -1.465 55.844 57.345 -0.060 0.000 1.403 170 W CB 0.599 30.024 29.460 -0.057 0.000 1.226 170 W HN 0.336 nan 8.180 nan 0.000 0.391 171 K N 5.043 125.425 120.400 -0.030 0.000 2.310 171 K HA 0.221 4.543 4.320 0.002 0.000 0.290 171 K C -0.190 176.239 176.600 -0.284 0.000 1.077 171 K CA -0.009 56.168 56.287 -0.183 0.000 0.922 171 K CB 0.623 33.088 32.500 -0.059 0.000 1.057 171 K HN 0.341 nan 8.250 nan 0.000 0.479 172 S N 3.728 119.090 115.700 -0.563 0.000 2.452 172 S HA 0.079 4.550 4.470 0.002 0.000 0.284 172 S C 1.062 175.546 174.600 -0.193 0.000 1.171 172 S CA -0.647 57.258 58.200 -0.491 0.000 1.064 172 S CB 0.838 63.514 63.200 -0.873 0.000 0.967 172 S HN 0.709 nan 8.310 nan 0.000 0.484 173 E N 5.340 125.507 120.200 -0.056 0.000 2.072 173 E HA -0.177 4.175 4.350 0.002 0.000 0.190 173 E C 1.975 178.560 176.600 -0.025 0.000 0.982 173 E CA 0.464 56.849 56.400 -0.025 0.000 0.803 173 E CB -0.213 29.497 29.700 0.016 0.000 0.755 173 E HN 0.715 nan 8.360 nan 0.000 0.453 174 R N 1.231 121.726 120.500 -0.009 0.000 2.066 174 R HA -0.046 4.296 4.340 0.002 0.000 0.232 174 R C 2.492 178.776 176.300 -0.027 0.000 1.131 174 R CA 1.043 57.143 56.100 -0.000 0.000 0.955 174 R CB -0.142 30.176 30.300 0.030 0.000 0.851 174 R HN 0.191 nan 8.270 nan 0.000 0.432 175 L N 0.355 121.531 121.223 -0.077 0.000 2.313 175 L HA 0.041 4.382 4.340 0.002 0.000 0.214 175 L C 0.565 177.389 176.870 -0.076 0.000 1.119 175 L CA 0.640 55.432 54.840 -0.080 0.000 0.809 175 L CB -0.134 41.840 42.059 -0.141 0.000 0.933 175 L HN 0.181 nan 8.230 nan 0.000 0.449 176 K N 1.402 121.743 120.400 -0.099 0.000 3.125 176 K HA -0.192 4.129 4.320 0.002 0.000 0.268 176 K C -0.680 175.875 176.600 -0.076 0.000 1.078 176 K CA 0.693 56.936 56.287 -0.074 0.000 0.775 176 K CB -1.469 31.009 32.500 -0.038 0.000 1.253 176 K HN 0.727 nan 8.250 nan 0.000 0.486 177 N N -2.130 116.484 118.700 -0.144 0.000 2.927 177 N HA 0.542 5.283 4.740 0.002 0.000 0.248 177 N C -1.244 174.111 175.510 -0.259 0.000 1.443 177 N CA -0.568 52.393 53.050 -0.149 0.000 0.870 177 N CB 1.440 39.873 38.487 -0.091 0.000 1.444 177 N HN -0.015 nan 8.380 nan 0.000 0.519 178 S N -1.130 114.438 115.700 -0.220 0.000 2.568 178 S HA 0.914 5.386 4.470 0.002 0.000 0.302 178 S C -0.552 173.930 174.600 -0.197 0.000 1.082 178 S CA -0.952 57.112 58.200 -0.227 0.000 1.009 178 S CB 1.828 64.945 63.200 -0.138 0.000 1.069 178 S HN 1.015 nan 8.310 nan 0.000 0.500 179 R N 0.438 120.848 120.500 -0.149 0.000 2.734 179 R HA 0.553 4.894 4.340 0.002 0.000 0.271 179 R C -1.422 174.857 176.300 -0.036 0.000 1.021 179 R CA -1.124 54.932 56.100 -0.073 0.000 0.893 179 R CB 1.133 31.417 30.300 -0.027 0.000 1.244 179 R HN 0.642 nan 8.270 nan 0.000 0.464 180 R N 0.772 121.209 120.500 -0.104 0.000 2.490 180 R HA 0.448 4.789 4.340 0.002 0.000 0.280 180 R C -0.623 175.511 176.300 -0.277 0.000 1.077 180 R CA -0.499 55.396 56.100 -0.342 0.000 1.065 180 R CB 1.398 31.279 30.300 -0.698 0.000 1.003 180 R HN 0.317 nan 8.270 nan 0.000 0.470 181 V N 2.816 122.538 119.914 -0.320 0.000 2.638 181 V HA 0.331 4.452 4.120 0.002 0.000 0.306 181 V C -0.719 175.284 176.094 -0.152 0.000 1.052 181 V CA -0.895 61.360 62.300 -0.075 0.000 0.885 181 V CB 1.881 33.740 31.823 0.061 0.000 0.999 181 V HN 0.681 nan 8.190 nan 0.000 0.424 182 W N 5.230 126.660 121.300 0.217 0.000 2.376 182 W HA 0.622 5.282 4.660 0.001 0.000 0.312 182 W C -0.653 176.015 176.519 0.250 0.000 1.060 182 W CA -0.581 56.913 57.345 0.247 0.000 1.221 182 W CB 1.697 31.420 29.460 0.439 0.000 1.281 182 W HN 0.400 nan 8.180 nan 0.000 0.456 183 I N 4.469 125.243 120.570 0.340 0.000 2.355 183 I HA 0.352 4.523 4.170 0.002 0.000 0.288 183 I C -0.830 175.478 176.117 0.318 0.000 0.999 183 I CA -0.650 60.820 61.300 0.284 0.000 1.163 183 I CB 1.055 39.146 38.000 0.151 0.000 1.316 183 I HN 0.192 nan 8.210 nan 0.000 0.454 184 F N 5.077 125.155 119.950 0.214 0.000 2.539 184 F HA 0.515 5.043 4.527 0.002 0.000 0.318 184 F C -0.534 175.424 175.800 0.263 0.000 1.135 184 F CA -0.216 57.886 58.000 0.169 0.000 0.915 184 F CB 1.815 40.960 39.000 0.242 0.000 1.176 184 F HN 0.281 nan 8.300 nan 0.000 0.440 185 T N 3.043 117.362 114.554 -0.392 0.000 2.807 185 T HA 0.437 4.788 4.350 0.002 0.000 0.279 185 T C -0.386 174.014 174.700 -0.499 0.000 0.993 185 T CA -0.724 61.210 62.100 -0.277 0.000 0.970 185 T CB 1.412 70.185 68.868 -0.158 0.000 0.950 185 T HN 0.630 nan 8.240 nan 0.000 0.441 186 T N 0.307 114.737 114.554 -0.207 0.000 2.829 186 T HA 0.670 5.021 4.350 0.002 0.000 0.282 186 T C 1.015 175.668 174.700 -0.079 0.000 0.990 186 T CA -0.826 61.192 62.100 -0.136 0.000 1.028 186 T CB 1.261 70.189 68.868 0.099 0.000 0.951 186 T HN 0.694 nan 8.240 nan 0.000 0.460 194 R N 3.239 123.668 120.500 -0.118 0.000 2.484 194 R HA 0.176 4.517 4.340 0.002 0.000 0.293 194 R C -2.120 174.089 176.300 -0.152 0.000 1.023 194 R CA -1.220 54.776 56.100 -0.174 0.000 1.037 194 R CB 0.144 30.367 30.300 -0.129 0.000 0.951 194 R HN 0.059 nan 8.270 nan 0.000 0.418 195 P HA -0.025 nan 4.420 nan 0.000 0.272 195 P C -0.834 176.405 177.300 -0.102 0.000 1.230 195 P CA -0.296 62.691 63.100 -0.188 0.000 0.788 195 P CB 0.692 32.116 31.700 -0.459 0.000 0.949 196 L N 1.576 122.813 121.223 0.024 0.000 2.307 196 L HA 0.672 5.013 4.340 0.002 0.000 0.282 196 L C -0.710 176.202 176.870 0.071 0.000 1.051 196 L CA -0.498 54.264 54.840 -0.130 0.000 0.804 196 L CB 0.990 42.740 42.059 -0.515 0.000 1.197 196 L HN 0.448 nan 8.230 nan 0.000 0.431 197 A N 5.133 127.948 122.820 -0.009 0.000 2.311 197 A HA 0.679 5.001 4.320 0.002 0.000 0.306 197 A C -1.192 176.436 177.584 0.073 0.000 1.189 197 A CA -0.551 51.520 52.037 0.056 0.000 0.791 197 A CB 1.212 20.259 19.000 0.077 0.000 1.172 197 A HN 0.511 nan 8.150 nan 0.000 0.481 198 V N 4.053 124.023 119.914 0.093 0.000 2.348 198 V HA 0.282 4.403 4.120 0.002 0.000 0.270 198 V C -0.597 175.586 176.094 0.148 0.000 1.037 198 V CA -0.236 62.146 62.300 0.138 0.000 0.872 198 V CB 0.756 32.691 31.823 0.187 0.000 1.002 198 V HN 0.711 nan 8.190 nan 0.000 0.464 199 L N 6.524 127.856 121.223 0.181 0.000 2.272 199 L HA 0.456 4.798 4.340 0.002 0.000 0.289 199 L C -0.030 176.975 176.870 0.225 0.000 1.032 199 L CA -0.022 54.913 54.840 0.159 0.000 0.810 199 L CB 1.305 43.441 42.059 0.129 0.000 1.205 199 L HN 0.337 nan 8.230 nan 0.000 0.422 200 L N 2.703 124.048 121.223 0.204 0.000 2.468 200 L HA 0.285 4.626 4.340 0.002 0.000 0.254 200 L C 0.561 177.577 176.870 0.243 0.000 1.171 200 L CA -0.068 54.897 54.840 0.207 0.000 0.809 200 L CB 0.205 42.353 42.059 0.148 0.000 1.155 200 L HN 0.636 nan 8.230 nan 0.000 0.473 201 D N 1.230 121.738 120.400 0.181 0.000 2.689 201 D HA -0.167 4.474 4.640 0.002 0.000 0.237 201 D C 1.371 177.824 176.300 0.254 0.000 1.148 201 D CA 1.013 55.109 54.000 0.160 0.000 0.656 201 D CB -0.898 39.935 40.800 0.055 0.000 1.050 201 D HN 0.927 nan 8.370 nan 0.000 0.426 202 G N 0.946 109.928 108.800 0.303 0.000 2.448 202 G HA2 -0.282 3.680 3.960 0.002 0.000 0.219 202 G HA3 -0.282 3.680 3.960 0.002 0.000 0.219 202 G C 1.433 176.374 174.900 0.068 0.000 1.127 202 G CA 1.015 46.307 45.100 0.319 0.000 0.766 202 G HN 0.517 nan 8.290 nan 0.000 0.552 203 E N 0.303 120.584 120.200 0.134 0.000 2.150 203 E HA -0.154 4.198 4.350 0.002 0.000 0.193 203 E C 2.103 178.564 176.600 -0.231 0.000 0.985 203 E CA 0.573 56.923 56.400 -0.084 0.000 0.814 203 E CB -0.674 29.171 29.700 0.242 0.000 0.752 203 E HN 0.407 nan 8.360 nan 0.000 0.466 204 F N 0.555 120.325 119.950 -0.300 0.000 2.102 204 F HA -0.092 4.437 4.527 0.003 0.000 0.298 204 F C 1.653 177.080 175.800 -0.621 0.000 1.105 204 F CA 1.709 59.406 58.000 -0.506 0.000 1.239 204 F CB -0.314 38.278 39.000 -0.681 0.000 0.991 204 F HN -0.042 nan 8.300 nan 0.000 0.474 205 W N -0.582 120.652 121.300 -0.111 0.000 3.180 205 W HA 0.221 4.882 4.660 0.002 0.000 0.254 205 W C 1.996 178.067 176.519 -0.746 0.000 1.318 205 W CA 0.477 57.641 57.345 -0.302 0.000 1.608 205 W CB -0.278 29.096 29.460 -0.144 0.000 1.124 205 W HN 0.063 nan 8.180 nan 0.000 0.694 206 A N -0.602 121.798 122.820 -0.699 0.000 2.085 206 A HA 0.047 4.368 4.320 0.002 0.000 0.208 206 A C 1.821 178.984 177.584 -0.701 0.000 1.191 206 A CA 0.713 52.128 52.037 -1.037 0.000 0.799 206 A CB 0.191 18.179 19.000 -1.688 0.000 0.877 206 A HN 0.296 nan 8.150 nan 0.000 0.473 207 Q N -1.623 117.824 119.800 -0.587 0.000 2.577 207 Q HA 0.115 4.456 4.340 0.002 0.000 0.242 207 Q C 1.986 177.735 176.000 -0.418 0.000 0.818 207 Q CA 0.800 56.377 55.803 -0.376 0.000 0.962 207 Q CB 0.382 28.978 28.738 -0.237 0.000 1.272 207 Q HN 0.468 nan 8.270 nan 0.000 0.593 208 S N 0.725 116.033 115.700 -0.653 0.000 2.387 208 S HA 0.115 4.586 4.470 0.002 0.000 0.226 208 S C 1.053 175.125 174.600 -0.879 0.000 1.026 208 S CA 0.961 58.668 58.200 -0.821 0.000 0.972 208 S CB 0.216 62.590 63.200 -1.376 0.000 0.814 208 S HN 0.252 nan 8.310 nan 0.000 0.477 209 M N 1.247 120.289 119.600 -0.931 0.000 2.400 209 M HA 0.272 4.753 4.480 0.002 0.000 0.241 209 M C -3.099 173.087 176.300 -0.191 0.000 1.158 209 M CA -1.650 53.352 55.300 -0.498 0.000 0.613 209 M CB 1.891 34.165 32.600 -0.543 0.000 1.615 209 M HN -0.191 nan 8.290 nan 0.000 0.371 210 P HA -0.060 nan 4.420 nan 0.000 0.258 210 P C 1.020 177.903 177.300 -0.695 0.000 1.187 210 P CA 0.194 62.866 63.100 -0.714 0.000 0.767 210 P CB 0.385 31.749 31.700 -0.560 0.000 0.770 211 V N 0.364 119.736 119.914 -0.903 0.000 3.461 211 V HA -0.073 4.048 4.120 0.002 0.000 0.267 211 V C 1.425 177.106 176.094 -0.689 0.000 1.186 211 V CA 0.259 62.118 62.300 -0.736 0.000 1.154 211 V CB -1.588 29.895 31.823 -0.566 0.000 0.802 211 V HN 0.459 nan 8.190 nan 0.000 0.474 212 W N 1.448 122.410 121.300 -0.563 0.000 2.301 212 W HA -0.077 4.584 4.660 0.002 0.000 0.325 212 W C -0.030 176.266 176.519 -0.372 0.000 1.250 212 W CA 1.382 58.272 57.345 -0.758 0.000 1.261 212 W CB -2.259 26.751 29.460 -0.749 0.000 1.157 212 W HN 0.331 nan 8.180 nan 0.000 0.473 213 P HA -0.097 nan 4.420 nan 0.000 0.226 213 P C 1.437 178.634 177.300 -0.170 0.000 1.153 213 P CA 1.256 64.318 63.100 -0.064 0.000 0.777 213 P CB -0.121 31.538 31.700 -0.069 0.000 0.794 214 V N -0.602 119.086 119.914 -0.377 0.000 2.446 214 V HA -0.135 3.986 4.120 0.002 0.000 0.244 214 V C 2.415 178.318 176.094 -0.317 0.000 1.039 214 V CA 1.290 63.275 62.300 -0.525 0.000 1.045 214 V CB -1.168 29.965 31.823 -1.149 0.000 0.681 214 V HN 0.034 nan 8.190 nan 0.000 0.459 215 L N -0.023 121.044 121.223 -0.260 0.000 2.046 215 L HA -0.171 4.170 4.340 0.002 0.000 0.208 215 L C 2.654 179.560 176.870 0.061 0.000 1.077 215 L CA 1.911 56.691 54.840 -0.100 0.000 0.747 215 L CB -0.997 40.974 42.059 -0.148 0.000 0.896 215 L HN 0.349 nan 8.230 nan 0.000 0.432 216 T N -1.355 113.266 114.554 0.112 0.000 2.708 216 T HA -0.206 4.145 4.350 0.002 0.000 0.266 216 T C 2.164 176.922 174.700 0.097 0.000 1.037 216 T CA 1.707 63.894 62.100 0.145 0.000 1.146 216 T CB -0.153 68.814 68.868 0.164 0.000 0.865 216 T HN 0.293 nan 8.240 nan 0.000 0.435 217 S N 0.684 116.406 115.700 0.037 0.000 2.370 217 S HA -0.017 4.454 4.470 0.002 0.000 0.226 217 S C 2.003 176.647 174.600 0.074 0.000 1.033 217 S CA 0.976 59.203 58.200 0.045 0.000 1.011 217 S CB -0.458 62.730 63.200 -0.020 0.000 0.852 217 S HN 0.427 nan 8.310 nan 0.000 0.457 218 L N 0.566 121.811 121.223 0.035 0.000 2.156 218 L HA -0.034 4.307 4.340 0.002 0.000 0.208 218 L C 2.704 179.632 176.870 0.097 0.000 1.095 218 L CA 1.333 56.202 54.840 0.047 0.000 0.770 218 L CB -0.783 41.292 42.059 0.027 0.000 0.914 218 L HN 0.345 nan 8.230 nan 0.000 0.439 219 T N -2.276 112.356 114.554 0.130 0.000 2.770 219 T HA -0.212 4.139 4.350 0.002 0.000 0.263 219 T C 1.805 176.584 174.700 0.132 0.000 1.039 219 T CA 1.394 63.584 62.100 0.150 0.000 1.142 219 T CB -0.304 68.655 68.868 0.152 0.000 0.868 219 T HN 0.374 nan 8.240 nan 0.000 0.435 220 H N 1.829 120.929 119.070 0.050 0.000 2.319 220 H HA 0.009 4.566 4.556 0.002 0.000 0.297 220 H C 1.928 177.274 175.328 0.031 0.000 1.097 220 H CA 1.565 57.634 56.048 0.035 0.000 1.285 220 H CB -0.044 29.734 29.762 0.026 0.000 1.368 220 H HN 0.157 nan 8.280 nan 0.000 0.495 221 R N 0.496 120.986 120.500 -0.017 0.000 2.328 221 R HA 0.017 4.359 4.340 0.002 0.000 0.206 221 R C 0.060 176.316 176.300 -0.073 0.000 0.990 221 R CA 0.625 56.675 56.100 -0.084 0.000 1.085 221 R CB 0.097 30.397 30.300 0.000 0.000 0.998 221 R HN 0.549 nan 8.270 nan 0.000 0.484 222 Q N -0.328 119.454 119.800 -0.030 0.000 2.494 222 Q HA -0.238 4.103 4.340 0.002 0.000 0.272 222 Q C 0.472 176.399 176.000 -0.121 0.000 1.145 222 Q CA 0.465 56.274 55.803 0.010 0.000 0.943 222 Q CB -0.849 27.876 28.738 -0.021 0.000 1.338 222 Q HN 0.368 nan 8.270 nan 0.000 0.492 223 Q N -0.518 119.253 119.800 -0.049 0.000 2.297 223 Q HA 0.200 4.541 4.340 0.002 0.000 0.203 223 Q C 0.682 176.735 176.000 0.089 0.000 0.931 223 Q CA 0.806 56.548 55.803 -0.101 0.000 0.885 223 Q CB 0.628 29.351 28.738 -0.025 0.000 0.991 223 Q HN 0.469 nan 8.270 nan 0.000 0.498 224 L N 2.547 123.938 121.223 0.280 0.000 2.346 224 L HA 0.414 4.755 4.340 0.002 0.000 0.274 224 L C -2.306 174.819 176.870 0.425 0.000 1.007 224 L CA -2.134 52.975 54.840 0.449 0.000 0.818 224 L CB 2.116 44.411 42.059 0.393 0.000 1.284 224 L HN -0.085 nan 8.230 nan 0.000 0.424 225 P HA 0.219 nan 4.420 nan 0.000 0.274 225 P C -2.683 174.509 177.300 -0.180 0.000 1.237 225 P CA -1.784 61.209 63.100 -0.178 0.000 0.793 225 P CB -0.233 31.114 31.700 -0.589 0.000 0.977 226 P HA 0.175 nan 4.420 nan 0.000 0.262 226 P C -0.600 176.549 177.300 -0.251 0.000 1.182 226 P CA 0.934 63.955 63.100 -0.132 0.000 0.761 226 P CB -0.017 31.613 31.700 -0.116 0.000 0.795 227 A N 2.889 125.592 122.820 -0.195 0.000 2.593 227 A HA 0.670 4.991 4.320 0.002 0.000 0.290 227 A C -1.313 176.118 177.584 -0.256 0.000 1.126 227 A CA -0.564 51.253 52.037 -0.367 0.000 0.695 227 A CB 1.238 19.819 19.000 -0.698 0.000 1.290 227 A HN 0.258 nan 8.150 nan 0.000 0.414 228 V N 1.021 120.752 119.914 -0.304 0.000 2.384 228 V HA 0.436 4.557 4.120 0.002 0.000 0.287 228 V C -1.458 174.488 176.094 -0.247 0.000 1.020 228 V CA -0.215 61.998 62.300 -0.145 0.000 0.850 228 V CB 0.734 32.544 31.823 -0.022 0.000 0.987 228 V HN 0.682 nan 8.190 nan 0.000 0.436 229 Y N 3.261 123.678 120.300 0.195 0.000 2.331 229 Y HA 0.585 5.136 4.550 0.002 0.000 0.338 229 Y C 0.083 176.133 175.900 0.251 0.000 0.992 229 Y CA -0.830 57.428 58.100 0.263 0.000 1.121 229 Y CB 1.944 40.648 38.460 0.407 0.000 1.184 229 Y HN 0.336 nan 8.280 nan 0.000 0.469 230 V N 5.934 126.019 119.914 0.285 0.000 2.326 230 V HA 0.268 4.390 4.120 0.002 0.000 0.281 230 V C -0.740 175.537 176.094 0.305 0.000 1.015 230 V CA -0.669 61.776 62.300 0.241 0.000 0.823 230 V CB 0.886 32.750 31.823 0.068 0.000 1.009 230 V HN 0.471 nan 8.190 nan 0.000 0.436 231 L N 6.709 128.190 121.223 0.430 0.000 2.255 231 L HA 0.509 4.850 4.340 0.002 0.000 0.289 231 L C -0.047 177.135 176.870 0.521 0.000 1.046 231 L CA 0.307 55.429 54.840 0.470 0.000 0.816 231 L CB 1.035 43.412 42.059 0.530 0.000 1.197 231 L HN 0.447 nan 8.230 nan 0.000 0.427 232 I N 2.549 123.361 120.570 0.402 0.000 2.331 232 I HA 0.186 4.357 4.170 0.002 0.000 0.292 232 I C 0.206 176.568 176.117 0.409 0.000 0.998 232 I CA -0.791 60.740 61.300 0.386 0.000 1.267 232 I CB 1.279 39.480 38.000 0.335 0.000 1.386 232 I HN 0.467 nan 8.210 nan 0.000 0.476 233 D N 4.873 125.522 120.400 0.415 0.000 2.458 233 D HA 0.109 4.751 4.640 0.002 0.000 0.243 233 D C 0.806 177.237 176.300 0.219 0.000 1.146 233 D CA 0.161 54.379 54.000 0.363 0.000 0.877 233 D CB 1.644 42.605 40.800 0.268 0.000 1.176 233 D HN 0.662 nan 8.370 nan 0.000 0.461 234 A N 4.109 127.025 122.820 0.160 0.000 2.123 234 A HA 0.096 4.418 4.320 0.002 0.000 0.214 234 A C 1.848 179.453 177.584 0.036 0.000 1.152 234 A CA 0.840 52.919 52.037 0.069 0.000 0.728 234 A CB -0.406 18.619 19.000 0.041 0.000 0.814 234 A HN 0.830 nan 8.150 nan 0.000 0.464 235 I N -2.149 118.442 120.570 0.035 0.000 4.788 235 I HA -0.397 3.774 4.170 0.002 0.000 0.041 235 I C 0.177 176.299 176.117 0.009 0.000 0.631 235 I CA 1.916 63.189 61.300 -0.044 0.000 0.589 235 I CB -1.384 36.454 38.000 -0.270 0.000 0.571 235 I HN 0.644 nan 8.210 nan 0.000 0.153 236 D N -1.580 118.854 120.400 0.057 0.000 2.779 236 D HA 0.310 4.952 4.640 0.002 0.000 0.331 236 D C 0.204 176.555 176.300 0.085 0.000 1.331 236 D CA 0.153 54.202 54.000 0.082 0.000 0.866 236 D CB 0.561 41.422 40.800 0.101 0.000 1.409 236 D HN 0.052 nan 8.370 nan 0.000 0.486 237 T N -0.450 114.136 114.554 0.053 0.000 2.684 237 T HA -0.128 4.223 4.350 0.002 0.000 0.267 237 T C 1.635 176.345 174.700 0.016 0.000 1.036 237 T CA 2.516 64.629 62.100 0.022 0.000 1.148 237 T CB -0.554 68.317 68.868 0.006 0.000 0.863 237 T HN 0.559 nan 8.240 nan 0.000 0.436 238 T N 0.727 115.291 114.554 0.017 0.000 2.674 238 T HA -0.112 4.239 4.350 0.002 0.000 0.265 238 T C 1.771 176.419 174.700 -0.087 0.000 1.039 238 T CA 1.565 63.620 62.100 -0.074 0.000 1.150 238 T CB -0.448 68.388 68.868 -0.052 0.000 0.864 238 T HN 0.520 nan 8.240 nan 0.000 0.427 239 H N 0.546 119.627 119.070 0.019 0.000 2.319 239 H HA 0.026 4.585 4.556 0.004 0.000 0.299 239 H C 2.510 177.823 175.328 -0.025 0.000 1.092 239 H CA 1.718 57.789 56.048 0.038 0.000 1.302 239 H CB -0.096 29.672 29.762 0.011 0.000 1.373 239 H HN 0.136 nan 8.280 nan 0.000 0.497 240 R N 0.504 121.056 120.500 0.087 0.000 2.103 240 R HA -0.141 4.200 4.340 0.002 0.000 0.242 240 R C 2.125 178.450 176.300 0.042 0.000 1.142 240 R CA 1.356 57.462 56.100 0.009 0.000 0.960 240 R CB -0.272 30.041 30.300 0.021 0.000 0.858 240 R HN 0.371 nan 8.270 nan 0.000 0.439 241 A N -0.933 121.924 122.820 0.061 0.000 2.167 241 A HA -0.070 4.252 4.320 0.002 0.000 0.214 241 A C 1.358 178.891 177.584 -0.085 0.000 1.151 241 A CA 0.960 53.079 52.037 0.137 0.000 0.735 241 A CB -0.351 18.738 19.000 0.148 0.000 0.802 241 A HN 0.532 nan 8.150 nan 0.000 0.467 242 H N -1.464 117.579 119.070 -0.045 0.000 2.476 242 H HA 0.124 4.681 4.556 0.000 0.000 0.292 242 H C 1.849 177.060 175.328 -0.195 0.000 1.019 242 H CA 0.962 56.952 56.048 -0.096 0.000 1.330 242 H CB 0.367 30.079 29.762 -0.083 0.000 1.451 242 H HN 0.528 nan 8.280 nan 0.000 0.535 243 E N 0.273 120.402 120.200 -0.119 0.000 2.216 243 E HA 0.009 4.361 4.350 0.002 0.000 0.192 243 E C 1.721 177.955 176.600 -0.609 0.000 0.973 243 E CA 0.230 56.433 56.400 -0.328 0.000 0.851 243 E CB 0.515 29.982 29.700 -0.389 0.000 0.804 243 E HN 0.362 nan 8.360 nan 0.000 0.477 244 L N 0.866 121.769 121.223 -0.535 0.000 2.102 244 L HA 0.057 4.398 4.340 0.002 0.000 0.202 244 L C -1.421 175.111 176.870 -0.564 0.000 1.076 244 L CA 0.210 54.749 54.840 -0.502 0.000 0.761 244 L CB -1.055 40.834 42.059 -0.284 0.000 0.921 244 L HN -0.098 nan 8.230 nan 0.000 0.444 245 P HA 0.096 nan 4.420 nan 0.000 0.271 245 P C -0.284 176.226 177.300 -1.316 0.000 1.380 245 P CA -0.060 62.171 63.100 -1.449 0.000 0.992 245 P CB -0.019 30.160 31.700 -2.534 0.000 1.230 246 C N 1.780 120.427 119.300 -1.089 0.000 4.167 246 C HA -0.153 4.309 4.460 0.002 0.000 0.302 246 C C 0.712 175.155 174.990 -0.912 0.000 1.384 246 C CA 0.034 58.209 59.018 -1.406 0.000 2.041 246 C CB -2.795 24.394 27.740 -0.919 0.000 1.303 246 C HN 0.631 nan 8.230 nan 0.000 0.718 247 N N 0.184 118.566 118.700 -0.530 0.000 2.501 247 N HA 0.555 5.296 4.740 0.002 0.000 0.245 247 N C 0.651 176.328 175.510 0.279 0.000 0.974 247 N CA 0.367 53.359 53.050 -0.097 0.000 0.941 247 N CB 1.484 39.923 38.487 -0.081 0.000 1.122 247 N HN 0.479 nan 8.380 nan 0.000 0.507 248 A N 3.250 126.315 122.820 0.408 0.000 1.972 248 A HA -0.122 4.199 4.320 0.002 0.000 0.219 248 A C 1.479 179.318 177.584 0.426 0.000 1.169 248 A CA 1.221 53.657 52.037 0.666 0.000 0.635 248 A CB -0.073 19.260 19.000 0.554 0.000 0.810 248 A HN 0.666 nan 8.150 nan 0.000 0.446 249 D N -1.242 119.316 120.400 0.263 0.000 2.219 249 D HA -0.109 4.532 4.640 0.002 0.000 0.205 249 D C 1.536 177.917 176.300 0.136 0.000 0.970 249 D CA 0.925 55.026 54.000 0.168 0.000 0.851 249 D CB -0.303 40.566 40.800 0.114 0.000 0.943 249 D HN 0.567 nan 8.370 nan 0.000 0.488 250 F N -0.550 119.389 119.950 -0.019 0.000 2.146 250 F HA -0.147 4.382 4.527 0.003 0.000 0.298 250 F C 1.850 177.515 175.800 -0.225 0.000 1.096 250 F CA 1.272 59.166 58.000 -0.176 0.000 1.275 250 F CB -0.177 38.609 39.000 -0.357 0.000 1.008 250 F HN -0.072 nan 8.300 nan 0.000 0.480 251 W N 0.306 121.579 121.300 -0.045 0.000 2.584 251 W HA 0.049 4.709 4.660 0.001 0.000 0.264 251 W C 1.966 178.173 176.519 -0.519 0.000 1.264 251 W CA 0.363 57.501 57.345 -0.344 0.000 1.306 251 W CB -0.168 29.077 29.460 -0.359 0.000 1.110 251 W HN 0.000 nan 8.180 nan 0.000 0.606 252 L N -0.327 120.805 121.223 -0.152 0.000 2.131 252 L HA -0.063 4.278 4.340 0.002 0.000 0.206 252 L C 2.672 179.507 176.870 -0.059 0.000 1.087 252 L CA 1.040 55.804 54.840 -0.128 0.000 0.767 252 L CB -1.224 40.853 42.059 0.031 0.000 0.917 252 L HN -0.057 nan 8.230 nan 0.000 0.441 253 A N 0.179 122.985 122.820 -0.024 0.000 1.883 253 A HA -0.178 4.143 4.320 0.002 0.000 0.217 253 A C 2.363 179.993 177.584 0.076 0.000 1.186 253 A CA 2.037 54.132 52.037 0.097 0.000 0.624 253 A CB -0.945 18.139 19.000 0.140 0.000 0.822 253 A HN 0.169 nan 8.150 nan 0.000 0.444 254 V N -0.097 119.720 119.914 -0.162 0.000 2.255 254 V HA -0.364 3.757 4.120 0.002 0.000 0.247 254 V C 2.690 178.679 176.094 -0.175 0.000 1.051 254 V CA 2.482 64.581 62.300 -0.336 0.000 1.018 254 V CB -0.999 30.608 31.823 -0.359 0.000 0.641 254 V HN 0.675 nan 8.190 nan 0.000 0.445 255 Q N -0.795 118.962 119.800 -0.071 0.000 2.083 255 Q HA -0.208 4.133 4.340 0.002 0.000 0.198 255 Q C 2.334 178.295 176.000 -0.065 0.000 0.969 255 Q CA 1.529 57.296 55.803 -0.061 0.000 0.838 255 Q CB -0.125 28.537 28.738 -0.127 0.000 0.900 255 Q HN 0.680 nan 8.270 nan 0.000 0.436 256 Q N -0.140 119.630 119.800 -0.051 0.000 2.212 256 Q HA -0.080 4.261 4.340 0.002 0.000 0.199 256 Q C 1.370 177.367 176.000 -0.006 0.000 0.950 256 Q CA 0.957 56.750 55.803 -0.017 0.000 0.863 256 Q CB 0.432 29.176 28.738 0.010 0.000 0.944 256 Q HN 0.383 nan 8.270 nan 0.000 0.465 257 E N -0.164 120.035 120.200 -0.002 0.000 2.192 257 E HA -0.036 4.316 4.350 0.002 0.000 0.196 257 E C 1.679 178.161 176.600 -0.197 0.000 0.922 257 E CA 0.033 56.449 56.400 0.027 0.000 0.924 257 E CB -0.077 29.810 29.700 0.312 0.000 0.911 257 E HN 0.031 nan 8.360 nan 0.000 0.478 258 L N 1.790 122.679 121.223 -0.558 0.000 2.005 258 L HA -0.089 4.252 4.340 0.002 0.000 0.207 258 L C 2.076 178.713 176.870 -0.387 0.000 1.072 258 L CA 1.603 55.903 54.840 -0.899 0.000 0.744 258 L CB -0.436 40.717 42.059 -1.509 0.000 0.895 258 L HN 0.137 nan 8.230 nan 0.000 0.433 259 L N -0.478 120.613 121.223 -0.220 0.000 2.046 259 L HA -0.145 4.197 4.340 0.002 0.000 0.208 259 L C -0.014 176.910 176.870 0.089 0.000 1.077 259 L CA 1.341 56.188 54.840 0.011 0.000 0.747 259 L CB -2.006 40.109 42.059 0.094 0.000 0.896 259 L HN 0.258 nan 8.230 nan 0.000 0.432 260 P HA -0.195 nan 4.420 nan 0.000 0.215 260 P C 1.791 179.074 177.300 -0.028 0.000 1.153 260 P CA 1.125 64.210 63.100 -0.025 0.000 0.853 260 P CB 0.059 31.737 31.700 -0.037 0.000 0.788 261 L N -0.718 120.474 121.223 -0.051 0.000 2.083 261 L HA -0.125 4.216 4.340 0.002 0.000 0.209 261 L C 2.197 179.058 176.870 -0.014 0.000 1.083 261 L CA 1.736 56.548 54.840 -0.046 0.000 0.752 261 L CB -1.130 40.876 42.059 -0.088 0.000 0.899 261 L HN -0.179 nan 8.230 nan 0.000 0.433 262 V N -0.577 119.348 119.914 0.018 0.000 2.358 262 V HA -0.300 3.822 4.120 0.002 0.000 0.246 262 V C 2.572 178.773 176.094 0.177 0.000 1.047 262 V CA 1.872 64.238 62.300 0.110 0.000 1.035 262 V CB -0.629 31.284 31.823 0.150 0.000 0.658 262 V HN 0.479 nan 8.190 nan 0.000 0.452 263 K N 0.411 120.895 120.400 0.141 0.000 2.103 263 K HA -0.178 4.143 4.320 0.002 0.000 0.207 263 K C 1.918 178.468 176.600 -0.083 0.000 1.048 263 K CA 1.910 58.138 56.287 -0.100 0.000 0.930 263 K CB -0.128 32.184 32.500 -0.314 0.000 0.716 263 K HN 0.541 nan 8.250 nan 0.000 0.444 264 V N -1.881 118.006 119.914 -0.044 0.000 3.306 264 V HA 0.006 4.128 4.120 0.002 0.000 0.264 264 V C 1.660 177.741 176.094 -0.022 0.000 1.149 264 V CA 0.886 63.161 62.300 -0.043 0.000 1.143 264 V CB -0.323 31.478 31.823 -0.037 0.000 0.767 264 V HN 0.196 nan 8.190 nan 0.000 0.476 265 I N 1.018 121.589 120.570 0.002 0.000 2.628 265 I HA 0.446 4.618 4.170 0.002 0.000 0.255 265 I C 1.321 177.449 176.117 0.018 0.000 1.119 265 I CA 1.029 62.335 61.300 0.010 0.000 1.448 265 I CB 0.055 38.068 38.000 0.022 0.000 1.133 265 I HN 0.366 nan 8.210 nan 0.000 0.438 266 A N 1.642 124.492 122.820 0.050 0.000 2.876 266 A HA 0.538 4.859 4.320 0.002 0.000 0.309 266 A C -2.665 174.987 177.584 0.113 0.000 1.168 266 A CA -1.147 50.929 52.037 0.065 0.000 0.762 266 A CB -0.148 18.901 19.000 0.083 0.000 1.262 266 A HN -0.125 nan 8.150 nan 0.000 0.435 267 P HA 0.347 nan 4.420 nan 0.000 0.265 267 P C -0.584 176.710 177.300 -0.010 0.000 1.187 267 P CA 0.631 63.664 63.100 -0.112 0.000 0.766 267 P CB 0.023 31.652 31.700 -0.118 0.000 0.820 268 F N -1.217 118.692 119.950 -0.068 0.000 2.643 268 F HA 0.641 5.169 4.527 0.002 0.000 0.314 268 F C -0.056 175.700 175.800 -0.074 0.000 1.096 268 F CA -1.530 56.422 58.000 -0.079 0.000 0.953 268 F CB 0.714 39.674 39.000 -0.067 0.000 1.345 268 F HN 0.143 nan 8.300 nan 0.000 0.468 269 S N 0.038 115.828 115.700 0.150 0.000 2.572 269 S HA 0.164 4.635 4.470 0.002 0.000 0.279 269 S C 0.104 174.776 174.600 0.119 0.000 1.341 269 S CA -0.249 57.982 58.200 0.053 0.000 1.043 269 S CB 0.313 63.525 63.200 0.020 0.000 0.887 269 S HN 0.676 nan 8.310 nan 0.000 0.516 270 D N 2.099 122.509 120.400 0.017 0.000 2.368 270 D HA 0.143 4.784 4.640 0.002 0.000 0.218 270 D C 0.020 176.327 176.300 0.012 0.000 1.112 270 D CA 0.070 54.081 54.000 0.019 0.000 0.834 270 D CB 0.170 40.944 40.800 -0.043 0.000 0.953 270 D HN 0.479 nan 8.370 nan 0.000 0.505 271 R N 0.767 121.279 120.500 0.021 0.000 2.351 271 R HA 0.294 4.636 4.340 0.002 0.000 0.318 271 R C 1.121 177.444 176.300 0.037 0.000 1.055 271 R CA -0.107 56.005 56.100 0.020 0.000 0.968 271 R CB 0.964 31.276 30.300 0.019 0.000 0.974 271 R HN -0.055 nan 8.270 nan 0.000 0.439 272 A N 3.508 126.340 122.820 0.020 0.000 1.972 272 A HA -0.197 4.124 4.320 0.002 0.000 0.219 272 A C 1.457 179.079 177.584 0.064 0.000 1.169 272 A CA 1.693 53.744 52.037 0.023 0.000 0.635 272 A CB -0.212 18.792 19.000 0.007 0.000 0.810 272 A HN 0.828 nan 8.150 nan 0.000 0.446 273 D N -0.088 120.352 120.400 0.065 0.000 2.363 273 D HA -0.131 4.510 4.640 0.002 0.000 0.226 273 D C 1.281 177.663 176.300 0.136 0.000 1.020 273 D CA 0.883 54.934 54.000 0.086 0.000 0.892 273 D CB -0.388 40.452 40.800 0.066 0.000 0.900 273 D HN 0.726 nan 8.370 nan 0.000 0.531 274 R N -1.179 119.419 120.500 0.164 0.000 2.565 274 R HA 0.225 4.566 4.340 0.002 0.000 0.347 274 R C -0.448 176.082 176.300 0.382 0.000 1.010 274 R CA -0.479 55.802 56.100 0.303 0.000 1.126 274 R CB -0.228 30.178 30.300 0.177 0.000 1.331 274 R HN -0.183 nan 8.270 nan 0.000 0.552 275 T N 1.751 116.439 114.554 0.223 0.000 2.753 275 T HA 0.336 4.687 4.350 0.002 0.000 0.297 275 T C -0.472 174.337 174.700 0.181 0.000 0.981 275 T CA -0.318 61.901 62.100 0.199 0.000 0.956 275 T CB 1.777 70.714 68.868 0.116 0.000 0.936 275 T HN -0.052 nan 8.240 nan 0.000 0.463 276 V N 4.570 124.562 119.914 0.131 0.000 2.472 276 V HA 0.463 4.585 4.120 0.002 0.000 0.290 276 V C 0.008 176.120 176.094 0.030 0.000 1.037 276 V CA -0.708 61.581 62.300 -0.018 0.000 0.908 276 V CB 1.825 33.480 31.823 -0.279 0.000 0.985 276 V HN 0.635 nan 8.190 nan 0.000 0.454 277 V N 3.839 123.732 119.914 -0.036 0.000 2.448 277 V HA 0.825 4.947 4.120 0.002 0.000 0.295 277 V C 0.202 176.249 176.094 -0.079 0.000 1.025 277 V CA -0.466 61.783 62.300 -0.084 0.000 0.859 277 V CB 1.497 33.130 31.823 -0.317 0.000 0.988 277 V HN 0.994 nan 8.190 nan 0.000 0.431 278 A N 3.524 126.320 122.820 -0.040 0.000 2.343 278 A HA 1.014 5.336 4.320 0.002 0.000 0.316 278 A C 0.042 177.595 177.584 -0.051 0.000 1.104 278 A CA -0.022 51.963 52.037 -0.087 0.000 0.768 278 A CB 1.782 20.697 19.000 -0.142 0.000 1.213 278 A HN 1.272 nan 8.150 nan 0.000 0.456 279 G N 0.452 109.192 108.800 -0.100 0.000 2.623 279 G HA2 0.577 4.539 3.960 0.002 0.000 0.290 279 G HA3 0.577 4.539 3.960 0.002 0.000 0.290 279 G C -1.891 172.856 174.900 -0.254 0.000 1.437 279 G CA -0.588 44.451 45.100 -0.102 0.000 0.798 279 G HN 0.714 nan 8.290 nan 0.000 0.488 280 Q N 0.074 119.666 119.800 -0.348 0.000 2.375 280 Q HA 0.685 5.026 4.340 0.002 0.000 0.271 280 Q C 0.668 176.337 176.000 -0.551 0.000 1.074 280 Q CA 0.112 55.465 55.803 -0.750 0.000 0.808 280 Q CB 2.230 30.148 28.738 -1.367 0.000 1.327 280 Q HN 1.395 nan 8.270 nan 0.000 0.441 281 S N 0.254 115.666 115.700 -0.480 0.000 4.138 281 S HA -0.356 4.115 4.470 0.002 0.000 0.574 281 S C 1.083 175.671 174.600 -0.021 0.000 1.895 281 S CA 1.395 59.527 58.200 -0.113 0.000 4.239 281 S CB -1.340 61.882 63.200 0.037 0.000 0.264 281 S HN 0.523 nan 8.310 nan 0.000 0.489 282 F N 3.320 123.150 119.950 -0.200 0.000 2.192 282 F HA 0.075 4.602 4.527 0.000 0.000 0.301 282 F C 2.921 178.561 175.800 -0.267 0.000 1.079 282 F CA 0.980 58.807 58.000 -0.288 0.000 1.303 282 F CB -1.815 37.033 39.000 -0.253 0.000 1.024 282 F HN 0.699 nan 8.300 nan 0.000 0.494 283 G N -0.702 108.087 108.800 -0.019 0.000 2.443 283 G HA2 -0.082 3.880 3.960 0.002 0.000 0.219 283 G HA3 -0.082 3.880 3.960 0.002 0.000 0.219 283 G C 2.028 176.890 174.900 -0.063 0.000 1.131 283 G CA 0.769 45.848 45.100 -0.036 0.000 0.775 283 G HN 0.512 nan 8.290 nan 0.000 0.547 284 G N 1.017 109.725 108.800 -0.154 0.000 2.404 284 G HA2 -0.084 3.877 3.960 0.002 0.000 0.214 284 G HA3 -0.084 3.877 3.960 0.002 0.000 0.214 284 G C 1.721 176.543 174.900 -0.131 0.000 1.189 284 G CA 0.950 45.962 45.100 -0.147 0.000 0.789 284 G HN 0.400 nan 8.290 nan 0.000 0.533 285 L N 1.149 122.166 121.223 -0.343 0.000 2.013 285 L HA -0.070 4.272 4.340 0.002 0.000 0.212 285 L C 2.744 179.563 176.870 -0.085 0.000 1.073 285 L CA 2.771 57.380 54.840 -0.385 0.000 0.753 285 L CB -0.931 40.784 42.059 -0.573 0.000 0.890 285 L HN 0.209 nan 8.230 nan 0.000 0.432 286 S N -1.061 114.604 115.700 -0.058 0.000 2.382 286 S HA -0.115 4.356 4.470 0.002 0.000 0.228 286 S C 2.095 176.833 174.600 0.231 0.000 1.027 286 S CA 1.087 59.386 58.200 0.166 0.000 0.991 286 S CB -0.470 62.861 63.200 0.219 0.000 0.823 286 S HN 0.720 nan 8.310 nan 0.000 0.469 287 A N 1.186 124.070 122.820 0.106 0.000 1.877 287 A HA -0.011 4.311 4.320 0.002 0.000 0.216 287 A C 2.113 179.652 177.584 -0.076 0.000 1.186 287 A CA 1.610 53.620 52.037 -0.044 0.000 0.620 287 A CB -0.864 18.121 19.000 -0.026 0.000 0.822 287 A HN 0.540 nan 8.150 nan 0.000 0.443 288 L N -1.660 119.601 121.223 0.064 0.000 2.046 288 L HA -0.133 4.208 4.340 0.002 0.000 0.208 288 L C 2.293 179.224 176.870 0.102 0.000 1.077 288 L CA 2.348 57.252 54.840 0.107 0.000 0.747 288 L CB -0.962 41.246 42.059 0.249 0.000 0.896 288 L HN 0.514 nan 8.230 nan 0.000 0.432 289 Y N 0.407 120.720 120.300 0.021 0.000 2.102 289 Y HA -0.358 4.194 4.550 0.003 0.000 0.280 289 Y C 2.376 178.270 175.900 -0.010 0.000 1.178 289 Y CA 2.209 60.336 58.100 0.045 0.000 1.146 289 Y CB -0.649 37.827 38.460 0.028 0.000 0.968 289 Y HN 0.287 nan 8.280 nan 0.000 0.504 290 A N -0.207 122.460 122.820 -0.254 0.000 1.933 290 A HA -0.084 4.238 4.320 0.002 0.000 0.218 290 A C 2.484 180.028 177.584 -0.067 0.000 1.175 290 A CA 1.704 53.440 52.037 -0.502 0.000 0.628 290 A CB -1.631 16.352 19.000 -1.696 0.000 0.814 290 A HN 0.598 nan 8.150 nan 0.000 0.444 291 G N -0.293 108.451 108.800 -0.092 0.000 2.394 291 G HA2 -0.095 3.867 3.960 0.002 0.000 0.215 291 G HA3 -0.095 3.867 3.960 0.002 0.000 0.215 291 G C 1.504 176.386 174.900 -0.030 0.000 1.165 291 G CA 0.863 45.976 45.100 0.021 0.000 0.784 291 G HN 0.420 nan 8.290 nan 0.000 0.535 292 L N -0.575 120.596 121.223 -0.088 0.000 2.191 292 L HA -0.056 4.285 4.340 0.002 0.000 0.212 292 L C 2.455 179.064 176.870 -0.434 0.000 1.103 292 L CA 1.085 55.805 54.840 -0.200 0.000 0.769 292 L CB -0.232 41.734 42.059 -0.155 0.000 0.908 292 L HN 0.263 nan 8.230 nan 0.000 0.438 293 H N -3.237 115.511 119.070 -0.537 0.000 2.681 293 H HA 0.114 4.671 4.556 0.002 0.000 0.268 293 H C 0.128 174.868 175.328 -0.980 0.000 0.967 293 H CA 0.240 55.713 56.048 -0.959 0.000 1.233 293 H CB 0.572 29.289 29.762 -1.741 0.000 1.445 293 H HN 0.167 nan 8.280 nan 0.000 0.494 294 W N 2.378 123.696 121.300 0.029 0.000 1.683 294 W HA 0.243 4.904 4.660 0.001 0.000 0.295 294 W C -2.265 174.272 176.519 0.030 0.000 0.865 294 W CA -1.675 55.700 57.345 0.050 0.000 2.079 294 W CB 0.655 30.188 29.460 0.122 0.000 2.263 294 W HN 0.112 nan 8.180 nan 0.000 0.427 295 P HA -0.209 nan 4.420 nan 0.000 0.222 295 P C 1.437 178.765 177.300 0.046 0.000 1.147 295 P CA 1.697 64.837 63.100 0.066 0.000 0.790 295 P CB 0.162 31.861 31.700 -0.002 0.000 0.780 296 E N 0.478 120.704 120.200 0.044 0.000 2.347 296 E HA -0.169 4.182 4.350 0.002 0.000 0.196 296 E C 1.878 178.454 176.600 -0.040 0.000 1.008 296 E CA 0.872 57.280 56.400 0.013 0.000 0.852 296 E CB -0.233 29.485 29.700 0.030 0.000 0.783 296 E HN 0.177 nan 8.360 nan 0.000 0.505 297 R N -0.054 120.380 120.500 -0.109 0.000 2.243 297 R HA 0.210 4.551 4.340 0.002 0.000 0.193 297 R C -0.068 175.939 176.300 -0.488 0.000 0.933 297 R CA 0.365 56.238 56.100 -0.377 0.000 1.105 297 R CB 0.208 30.122 30.300 -0.642 0.000 1.169 297 R HN 0.046 nan 8.270 nan 0.000 0.599 298 F N 0.461 120.441 119.950 0.049 0.000 2.310 298 F HA 0.421 4.950 4.527 0.003 0.000 0.365 298 F C 1.194 176.996 175.800 0.003 0.000 1.080 298 F CA -0.603 57.400 58.000 0.005 0.000 1.187 298 F CB 1.843 40.808 39.000 -0.059 0.000 1.465 298 F HN 0.193 nan 8.300 nan 0.000 0.496 299 G N 0.535 109.417 108.800 0.136 0.000 2.777 299 G HA2 0.014 3.975 3.960 0.002 0.000 0.211 299 G HA3 0.014 3.975 3.960 0.002 0.000 0.211 299 G C -0.089 174.861 174.900 0.083 0.000 1.149 299 G CA 0.262 45.417 45.100 0.092 0.000 0.785 299 G HN 0.540 nan 8.290 nan 0.000 0.536 300 C N 0.788 120.139 119.300 0.086 0.000 2.340 300 C HA 0.657 5.119 4.460 0.002 0.000 0.323 300 C C -0.129 174.855 174.990 -0.010 0.000 1.260 300 C CA -0.941 58.091 59.018 0.025 0.000 1.464 300 C CB 0.923 28.645 27.740 -0.030 0.000 2.156 300 C HN 0.057 nan 8.230 nan 0.000 0.476 301 V N 4.942 124.844 119.914 -0.019 0.000 2.459 301 V HA 0.512 4.633 4.120 0.002 0.000 0.295 301 V C -0.462 175.591 176.094 -0.068 0.000 1.029 301 V CA -0.452 61.825 62.300 -0.039 0.000 0.874 301 V CB 1.606 33.429 31.823 -0.001 0.000 0.985 301 V HN 0.623 nan 8.190 nan 0.000 0.438 302 L N 5.082 126.243 121.223 -0.103 0.000 2.366 302 L HA 0.605 4.946 4.340 0.002 0.000 0.266 302 L C -0.075 176.728 176.870 -0.112 0.000 1.010 302 L CA 0.160 54.919 54.840 -0.135 0.000 0.879 302 L CB 1.267 43.204 42.059 -0.203 0.000 1.228 302 L HN 0.644 nan 8.230 nan 0.000 0.439 303 S N 4.739 120.397 115.700 -0.070 0.000 2.433 303 S HA 0.614 5.085 4.470 0.002 0.000 0.310 303 S C -0.651 173.882 174.600 -0.112 0.000 1.097 303 S CA -0.446 57.727 58.200 -0.045 0.000 1.103 303 S CB 0.583 63.856 63.200 0.121 0.000 0.992 303 S HN 0.713 nan 8.310 nan 0.000 0.469 304 Q N 2.869 122.535 119.800 -0.223 0.000 2.331 304 Q HA 0.401 4.742 4.340 0.002 0.000 0.267 304 Q C -0.125 175.665 176.000 -0.350 0.000 1.006 304 Q CA -0.733 54.880 55.803 -0.317 0.000 0.818 304 Q CB 1.781 30.216 28.738 -0.504 0.000 1.276 304 Q HN 0.838 nan 8.270 nan 0.000 0.450 305 S N 1.030 116.658 115.700 -0.120 0.000 3.491 305 S HA -0.189 4.282 4.470 0.002 0.000 0.371 305 S C 0.498 175.115 174.600 0.027 0.000 0.980 305 S CA 0.405 58.644 58.200 0.065 0.000 1.204 305 S CB -1.200 62.153 63.200 0.255 0.000 0.915 305 S HN 0.905 nan 8.310 nan 0.000 0.482 306 G N 0.835 109.635 108.800 -0.002 0.000 2.432 306 G HA2 0.344 4.306 3.960 0.002 0.000 0.239 306 G HA3 0.344 4.306 3.960 0.002 0.000 0.239 306 G C 0.166 174.863 174.900 -0.338 0.000 1.291 306 G CA -0.380 44.554 45.100 -0.277 0.000 0.863 306 G HN 0.493 nan 8.290 nan 0.000 0.560 307 S N 1.849 117.291 115.700 -0.429 0.000 4.120 307 S HA 0.118 4.590 4.470 0.002 0.000 0.196 307 S C 0.188 174.406 174.600 -0.637 0.000 1.447 307 S CA -0.330 57.673 58.200 -0.327 0.000 0.939 307 S CB -0.260 62.868 63.200 -0.121 0.000 1.496 307 S HN 0.572 nan 8.310 nan 0.000 0.460 308 Y N 0.553 120.834 120.300 -0.032 0.000 2.529 308 Y HA 0.023 4.574 4.550 0.001 0.000 0.290 308 Y C 1.839 177.803 175.900 0.107 0.000 1.177 308 Y CA -0.580 57.537 58.100 0.028 0.000 1.305 308 Y CB -0.378 38.158 38.460 0.127 0.000 1.047 308 Y HN 0.769 nan 8.280 nan 0.000 0.522 309 W N -1.877 119.602 121.300 0.298 0.000 2.518 309 W HA -0.092 4.567 4.660 -0.002 0.000 0.273 309 W C 0.375 177.026 176.519 0.220 0.000 1.247 309 W CA -0.964 56.531 57.345 0.250 0.000 1.288 309 W CB -1.263 28.318 29.460 0.202 0.000 1.107 309 W HN 0.137 nan 8.180 nan 0.000 0.586 310 W N 6.621 127.518 121.300 -0.671 0.000 2.484 310 W HA -0.083 4.586 4.660 0.015 0.000 0.337 310 W C -1.455 174.874 176.519 -0.317 0.000 1.214 310 W CA -0.533 56.395 57.345 -0.695 0.000 1.296 310 W CB 0.609 29.497 29.460 -0.953 0.000 1.174 310 W HN -0.217 nan 8.180 nan 0.000 0.564 311 P HA 0.010 nan 4.420 nan 0.000 0.269 311 P C -0.711 176.305 177.300 -0.474 0.000 1.478 311 P CA 0.291 62.502 63.100 -1.481 0.000 1.045 311 P CB 0.189 30.701 31.700 -1.981 0.000 1.512 312 H N 1.349 120.490 119.070 0.119 0.000 2.761 312 H HA 0.180 4.734 4.556 -0.003 0.000 0.284 312 H C 1.560 177.046 175.328 0.265 0.000 1.105 312 H CA -0.032 56.114 56.048 0.162 0.000 1.352 312 H CB 0.923 30.749 29.762 0.107 0.000 1.423 312 H HN 0.239 nan 8.280 nan 0.000 0.464 313 R N 1.613 122.202 120.500 0.149 0.000 2.235 313 R HA -0.012 4.329 4.340 0.002 0.000 0.213 313 R C 1.799 177.986 176.300 -0.189 0.000 1.059 313 R CA 1.106 57.077 56.100 -0.216 0.000 0.997 313 R CB -0.165 30.014 30.300 -0.202 0.000 0.884 313 R HN 0.468 nan 8.270 nan 0.000 0.462 314 G N 0.058 108.845 108.800 -0.021 0.000 2.421 314 G HA2 0.110 4.071 3.960 0.002 0.000 0.217 314 G HA3 0.110 4.071 3.960 0.002 0.000 0.217 314 G C 1.235 176.134 174.900 -0.002 0.000 1.143 314 G CA 0.520 45.606 45.100 -0.023 0.000 0.784 314 G HN 0.612 nan 8.290 nan 0.000 0.541 315 G N -0.456 108.386 108.800 0.069 0.000 2.176 315 G HA2 -0.326 3.635 3.960 0.002 0.000 0.253 315 G HA3 -0.326 3.635 3.960 0.002 0.000 0.253 315 G C 1.160 176.109 174.900 0.081 0.000 0.979 315 G CA 0.954 46.116 45.100 0.103 0.000 0.641 315 G HN 0.610 nan 8.290 nan 0.000 0.530 316 Q N -0.425 119.401 119.800 0.043 0.000 2.269 316 Q HA 0.203 4.544 4.340 0.002 0.000 0.201 316 Q C 1.390 177.390 176.000 0.000 0.000 0.946 316 Q CA 1.117 56.931 55.803 0.018 0.000 0.877 316 Q CB 0.263 28.999 28.738 -0.004 0.000 0.963 316 Q HN 0.624 nan 8.270 nan 0.000 0.472 317 Q N 2.030 121.814 119.800 -0.027 0.000 2.293 317 Q HA 0.086 4.427 4.340 0.002 0.000 0.261 317 Q C -0.686 175.327 176.000 0.022 0.000 0.960 317 Q CA -0.591 55.147 55.803 -0.109 0.000 0.882 317 Q CB 1.116 29.607 28.738 -0.411 0.000 1.275 317 Q HN 0.212 nan 8.270 nan 0.000 0.445 318 E N 2.579 122.816 120.200 0.063 0.000 2.437 318 E HA 0.096 4.447 4.350 0.002 0.000 0.263 318 E C -0.025 176.750 176.600 0.291 0.000 1.030 318 E CA -0.017 56.482 56.400 0.165 0.000 0.934 318 E CB 0.402 30.174 29.700 0.120 0.000 0.943 318 E HN 0.690 nan 8.360 nan 0.000 0.444 319 G N 1.019 110.017 108.800 0.330 0.000 2.636 319 G HA2 0.159 4.121 3.960 0.002 0.000 0.246 319 G HA3 0.159 4.121 3.960 0.002 0.000 0.246 319 G C 0.884 175.948 174.900 0.273 0.000 1.216 319 G CA -0.432 44.870 45.100 0.336 0.000 0.854 319 G HN 0.409 nan 8.290 nan 0.000 0.572 320 V N 1.561 121.615 119.914 0.234 0.000 2.626 320 V HA -0.126 3.996 4.120 0.002 0.000 0.252 320 V C 2.652 178.878 176.094 0.220 0.000 1.067 320 V CA 1.442 63.872 62.300 0.216 0.000 1.081 320 V CB -0.719 31.217 31.823 0.189 0.000 0.686 320 V HN 0.607 nan 8.190 nan 0.000 0.468 321 L N -0.755 120.618 121.223 0.250 0.000 2.093 321 L HA -0.132 4.209 4.340 0.002 0.000 0.208 321 L C 2.239 179.214 176.870 0.175 0.000 1.085 321 L CA 1.655 56.640 54.840 0.242 0.000 0.755 321 L CB -0.103 42.136 42.059 0.300 0.000 0.904 321 L HN 0.183 nan 8.230 nan 0.000 0.435 322 L N -0.186 121.137 121.223 0.167 0.000 2.056 322 L HA -0.205 4.136 4.340 0.002 0.000 0.207 322 L C 2.583 179.510 176.870 0.096 0.000 1.078 322 L CA 1.819 56.725 54.840 0.112 0.000 0.749 322 L CB -0.588 41.543 42.059 0.120 0.000 0.901 322 L HN 0.360 nan 8.230 nan 0.000 0.433 323 E N 0.004 120.275 120.200 0.118 0.000 2.160 323 E HA -0.255 4.096 4.350 0.002 0.000 0.195 323 E C 1.970 178.619 176.600 0.082 0.000 0.991 323 E CA 1.208 57.666 56.400 0.096 0.000 0.810 323 E CB 0.134 29.904 29.700 0.115 0.000 0.742 323 E HN 0.418 nan 8.360 nan 0.000 0.466 324 K N -0.079 120.381 120.400 0.099 0.000 2.243 324 K HA -0.005 4.316 4.320 0.002 0.000 0.201 324 K C 2.186 178.812 176.600 0.044 0.000 1.051 324 K CA 0.383 56.719 56.287 0.082 0.000 0.970 324 K CB 0.128 32.701 32.500 0.121 0.000 0.755 324 K HN 0.198 nan 8.250 nan 0.000 0.465 325 L N 1.084 122.333 121.223 0.043 0.000 2.027 325 L HA -0.173 4.168 4.340 0.002 0.000 0.206 325 L C 2.297 179.171 176.870 0.007 0.000 1.074 325 L CA 1.362 56.209 54.840 0.012 0.000 0.745 325 L CB -0.300 41.766 42.059 0.012 0.000 0.898 325 L HN 0.093 nan 8.230 nan 0.000 0.433 326 K N 0.210 120.621 120.400 0.019 0.000 2.009 326 K HA -0.171 4.150 4.320 0.002 0.000 0.210 326 K C 2.146 178.751 176.600 0.008 0.000 1.049 326 K CA 1.555 57.849 56.287 0.012 0.000 0.929 326 K CB -0.345 32.168 32.500 0.020 0.000 0.714 326 K HN 0.267 nan 8.250 nan 0.000 0.440 327 A N 0.267 123.098 122.820 0.017 0.000 2.125 327 A HA -0.033 4.288 4.320 0.002 0.000 0.219 327 A C 1.582 179.168 177.584 0.003 0.000 1.156 327 A CA 1.570 53.615 52.037 0.014 0.000 0.671 327 A CB -0.680 18.336 19.000 0.026 0.000 0.794 327 A HN 0.550 nan 8.150 nan 0.000 0.459 328 G N -1.108 107.689 108.800 -0.004 0.000 2.143 328 G HA2 -0.277 3.684 3.960 0.002 0.000 0.249 328 G HA3 -0.277 3.684 3.960 0.002 0.000 0.249 328 G C 0.558 175.441 174.900 -0.027 0.000 0.981 328 G CA 0.605 45.694 45.100 -0.019 0.000 0.665 328 G HN 0.581 nan 8.290 nan 0.000 0.528 329 E N -0.963 119.228 120.200 -0.015 0.000 2.153 329 E HA 0.094 4.445 4.350 0.002 0.000 0.194 329 E C 1.156 177.711 176.600 -0.074 0.000 0.988 329 E CA 1.453 57.841 56.400 -0.020 0.000 0.811 329 E CB 0.285 29.997 29.700 0.020 0.000 0.746 329 E HN 0.684 nan 8.360 nan 0.000 0.466 330 V N -0.045 119.814 119.914 -0.092 0.000 3.147 330 V HA 0.417 4.538 4.120 0.002 0.000 0.306 330 V C -1.320 174.697 176.094 -0.130 0.000 1.209 330 V CA -0.327 61.863 62.300 -0.183 0.000 1.023 330 V CB 2.462 34.112 31.823 -0.288 0.000 1.059 330 V HN 0.296 nan 8.190 nan 0.000 0.435 331 S N 2.890 118.497 115.700 -0.155 0.000 2.638 331 S HA 0.857 5.329 4.470 0.002 0.000 0.274 331 S C -0.354 174.181 174.600 -0.108 0.000 1.157 331 S CA -0.108 58.030 58.200 -0.103 0.000 0.826 331 S CB 1.828 64.978 63.200 -0.083 0.000 1.139 331 S HN 1.949 nan 8.310 nan 0.000 0.474 332 A N 0.590 123.368 122.820 -0.071 0.000 2.793 332 A HA 0.514 4.835 4.320 0.002 0.000 0.301 332 A C 0.224 177.782 177.584 -0.044 0.000 1.172 332 A CA -0.436 51.568 52.037 -0.056 0.000 0.973 332 A CB -0.916 18.064 19.000 -0.034 0.000 1.164 332 A HN 0.853 nan 8.150 nan 0.000 0.542 333 E N -0.865 119.304 120.200 -0.051 0.000 2.354 333 E HA 0.477 4.829 4.350 0.002 0.000 0.269 333 E C 0.846 177.428 176.600 -0.030 0.000 1.036 333 E CA 0.116 56.493 56.400 -0.039 0.000 0.876 333 E CB 0.615 30.290 29.700 -0.041 0.000 1.009 333 E HN 0.889 nan 8.360 nan 0.000 0.416 334 G N 2.344 111.134 108.800 -0.015 0.000 2.141 334 G HA2 -0.229 3.732 3.960 0.002 0.000 0.242 334 G HA3 -0.229 3.732 3.960 0.002 0.000 0.242 334 G C -0.213 174.695 174.900 0.014 0.000 0.982 334 G CA 0.167 45.266 45.100 -0.002 0.000 0.662 334 G HN 0.412 nan 8.290 nan 0.000 0.527 335 L N -0.282 120.950 121.223 0.015 0.000 2.362 335 L HA 0.705 5.046 4.340 0.002 0.000 0.271 335 L C 0.533 177.432 176.870 0.049 0.000 1.002 335 L CA -1.060 53.800 54.840 0.033 0.000 0.818 335 L CB 1.922 43.996 42.059 0.025 0.000 1.298 335 L HN 0.047 nan 8.230 nan 0.000 0.420 336 R N 3.081 123.625 120.500 0.074 0.000 2.445 336 R HA 0.731 5.073 4.340 0.002 0.000 0.308 336 R C -1.200 175.179 176.300 0.132 0.000 0.961 336 R CA -0.593 55.579 56.100 0.120 0.000 0.862 336 R CB 2.046 32.440 30.300 0.157 0.000 1.144 336 R HN 0.484 nan 8.270 nan 0.000 0.447 337 I N 2.637 123.321 120.570 0.190 0.000 2.499 337 I HA 0.231 4.402 4.170 0.002 0.000 0.288 337 I C -0.524 175.731 176.117 0.230 0.000 1.048 337 I CA -0.980 60.413 61.300 0.154 0.000 1.062 337 I CB 2.365 40.438 38.000 0.122 0.000 1.238 337 I HN 0.214 nan 8.210 nan 0.000 0.426 338 V N 6.922 126.884 119.914 0.080 0.000 2.368 338 V HA 0.242 4.364 4.120 0.002 0.000 0.266 338 V C -0.279 175.812 176.094 -0.005 0.000 1.045 338 V CA -0.367 61.944 62.300 0.019 0.000 0.899 338 V CB 1.227 32.946 31.823 -0.174 0.000 1.006 338 V HN 0.372 nan 8.190 nan 0.000 0.470 339 L N 5.831 127.056 121.223 0.003 0.000 2.295 339 L HA 0.550 4.892 4.340 0.002 0.000 0.281 339 L C -0.192 176.457 176.870 -0.370 0.000 1.018 339 L CA 0.225 55.023 54.840 -0.070 0.000 0.841 339 L CB 1.232 43.350 42.059 0.099 0.000 1.218 339 L HN 0.790 nan 8.230 nan 0.000 0.424 340 E N 4.297 124.303 120.200 -0.323 0.000 2.222 340 E HA 0.846 5.198 4.350 0.002 0.000 0.267 340 E C -1.686 174.729 176.600 -0.307 0.000 0.884 340 E CA -0.761 55.389 56.400 -0.416 0.000 0.764 340 E CB 1.829 31.379 29.700 -0.250 0.000 1.169 340 E HN 0.702 nan 8.360 nan 0.000 0.413 341 A N 2.708 125.317 122.820 -0.352 0.000 2.587 341 A HA 0.763 5.084 4.320 0.002 0.000 0.293 341 A C -0.442 177.125 177.584 -0.029 0.000 1.087 341 A CA -0.272 51.714 52.037 -0.086 0.000 0.692 341 A CB 1.686 20.687 19.000 0.002 0.000 1.291 341 A HN 0.647 nan 8.150 nan 0.000 0.407 342 G N -0.493 108.354 108.800 0.078 0.000 2.462 342 G HA2 0.509 4.470 3.960 0.002 0.000 0.319 342 G HA3 0.509 4.470 3.960 0.002 0.000 0.319 342 G C 0.799 175.754 174.900 0.092 0.000 1.171 342 G CA -0.120 45.019 45.100 0.065 0.000 0.920 342 G HN 1.307 nan 8.290 nan 0.000 0.499 343 I N -2.042 118.574 120.570 0.077 0.000 3.251 343 I HA 0.149 4.320 4.170 0.002 0.000 0.277 343 I C 1.577 177.742 176.117 0.081 0.000 1.268 343 I CA 0.296 61.651 61.300 0.091 0.000 1.449 343 I CB 0.014 38.063 38.000 0.082 0.000 1.083 343 I HN 0.298 nan 8.210 nan 0.000 0.464 344 R N 2.254 122.795 120.500 0.068 0.000 2.388 344 R HA 0.163 4.504 4.340 0.002 0.000 0.247 344 R C -0.410 175.926 176.300 0.061 0.000 0.931 344 R CA 0.101 56.236 56.100 0.057 0.000 1.082 344 R CB 0.036 30.363 30.300 0.044 0.000 1.135 344 R HN 0.622 nan 8.270 nan 0.000 0.525 345 E N -0.835 119.421 120.200 0.092 0.000 3.132 345 E HA 0.218 4.569 4.350 0.002 0.000 0.241 345 E C -2.597 174.075 176.600 0.120 0.000 1.196 345 E CA -1.962 54.503 56.400 0.107 0.000 0.869 345 E CB 1.452 31.259 29.700 0.178 0.000 1.387 345 E HN -0.166 nan 8.360 nan 0.000 0.393 346 P HA -0.228 nan 4.420 nan 0.000 0.215 346 P C 1.569 178.938 177.300 0.115 0.000 1.157 346 P CA 1.027 64.186 63.100 0.098 0.000 0.868 346 P CB 0.075 31.815 31.700 0.067 0.000 0.788 347 M N -1.317 118.338 119.600 0.091 0.000 2.108 347 M HA -0.155 4.327 4.480 0.002 0.000 0.261 347 M C 1.741 178.152 176.300 0.186 0.000 1.066 347 M CA 2.022 57.382 55.300 0.101 0.000 1.107 347 M CB -0.811 31.804 32.600 0.024 0.000 1.356 347 M HN -0.141 nan 8.290 nan 0.000 0.406 348 I N 0.053 120.751 120.570 0.212 0.000 2.286 348 I HA -0.267 3.905 4.170 0.002 0.000 0.245 348 I C 2.593 178.894 176.117 0.307 0.000 1.104 348 I CA 1.106 62.592 61.300 0.310 0.000 1.397 348 I CB -0.632 37.567 38.000 0.332 0.000 1.072 348 I HN 0.350 nan 8.210 nan 0.000 0.417 349 M N -0.062 119.693 119.600 0.258 0.000 2.080 349 M HA -0.250 4.232 4.480 0.002 0.000 0.260 349 M C 2.457 178.943 176.300 0.309 0.000 1.068 349 M CA 1.788 57.258 55.300 0.283 0.000 1.109 349 M CB -0.196 32.545 32.600 0.235 0.000 1.342 349 M HN 0.133 nan 8.290 nan 0.000 0.405 350 R N -0.125 120.518 120.500 0.239 0.000 2.096 350 R HA -0.081 4.261 4.340 0.002 0.000 0.235 350 R C 2.150 178.591 176.300 0.234 0.000 1.127 350 R CA 1.504 57.727 56.100 0.204 0.000 0.968 350 R CB -0.869 29.523 30.300 0.153 0.000 0.861 350 R HN 0.499 nan 8.270 nan 0.000 0.440 351 A N 1.606 124.596 122.820 0.284 0.000 1.933 351 A HA -0.148 4.173 4.320 0.002 0.000 0.218 351 A C 1.916 179.705 177.584 0.343 0.000 1.175 351 A CA 1.283 53.518 52.037 0.330 0.000 0.628 351 A CB -0.441 18.818 19.000 0.431 0.000 0.814 351 A HN 0.315 nan 8.150 nan 0.000 0.444 352 N N -0.552 118.386 118.700 0.398 0.000 2.216 352 N HA -0.141 4.601 4.740 0.002 0.000 0.183 352 N C 1.937 177.736 175.510 0.481 0.000 1.017 352 N CA 1.406 54.716 53.050 0.435 0.000 0.861 352 N CB -0.173 38.586 38.487 0.453 0.000 0.986 352 N HN 0.654 nan 8.380 nan 0.000 0.428 353 Q N 0.594 120.632 119.800 0.396 0.000 2.119 353 Q HA 0.029 4.370 4.340 0.002 0.000 0.201 353 Q C 2.144 178.220 176.000 0.126 0.000 0.972 353 Q CA 1.180 57.061 55.803 0.130 0.000 0.847 353 Q CB -0.058 28.702 28.738 0.038 0.000 0.903 353 Q HN 0.328 nan 8.270 nan 0.000 0.433 354 A N 0.878 123.784 122.820 0.143 0.000 1.933 354 A HA -0.181 4.141 4.320 0.002 0.000 0.218 354 A C 2.033 179.667 177.584 0.083 0.000 1.175 354 A CA 1.207 53.305 52.037 0.102 0.000 0.628 354 A CB -0.530 18.541 19.000 0.120 0.000 0.814 354 A HN 0.370 nan 8.150 nan 0.000 0.444 355 L N -1.771 119.511 121.223 0.099 0.000 2.109 355 L HA -0.074 4.267 4.340 0.002 0.000 0.207 355 L C 2.268 179.182 176.870 0.073 0.000 1.086 355 L CA 2.151 57.003 54.840 0.020 0.000 0.760 355 L CB -0.757 41.202 42.059 -0.168 0.000 0.910 355 L HN 0.522 nan 8.230 nan 0.000 0.437 356 Y N 0.119 120.433 120.300 0.023 0.000 2.128 356 Y HA -0.295 4.256 4.550 0.002 0.000 0.284 356 Y C 2.382 178.268 175.900 -0.024 0.000 1.154 356 Y CA 1.963 60.072 58.100 0.015 0.000 1.149 356 Y CB -0.224 38.173 38.460 -0.104 0.000 0.976 356 Y HN 0.272 nan 8.280 nan 0.000 0.505 357 A N 0.017 122.752 122.820 -0.142 0.000 1.972 357 A HA -0.202 4.119 4.320 0.002 0.000 0.219 357 A C 2.080 179.596 177.584 -0.114 0.000 1.169 357 A CA 1.549 53.472 52.037 -0.190 0.000 0.635 357 A CB -0.604 18.339 19.000 -0.094 0.000 0.810 357 A HN 0.534 nan 8.150 nan 0.000 0.446 358 Q N -0.247 119.518 119.800 -0.059 0.000 2.084 358 Q HA -0.050 4.291 4.340 0.002 0.000 0.202 358 Q C 1.412 177.394 176.000 -0.031 0.000 0.978 358 Q CA 1.142 56.924 55.803 -0.034 0.000 0.844 358 Q CB -0.336 28.394 28.738 -0.014 0.000 0.898 358 Q HN 0.706 nan 8.270 nan 0.000 0.426 359 L N 0.257 121.449 121.223 -0.052 0.000 2.715 359 L HA 0.050 4.391 4.340 0.002 0.000 0.238 359 L C 1.629 178.449 176.870 -0.083 0.000 1.212 359 L CA -0.163 54.649 54.840 -0.046 0.000 1.017 359 L CB -0.462 41.586 42.059 -0.018 0.000 1.269 359 L HN 0.215 nan 8.230 nan 0.000 0.452 360 H N 1.935 120.893 119.070 -0.187 0.000 2.319 360 H HA -0.158 4.399 4.556 0.002 0.000 0.297 360 H C -0.550 174.704 175.328 -0.123 0.000 1.097 360 H CA 2.174 58.106 56.048 -0.194 0.000 1.285 360 H CB -0.548 29.110 29.762 -0.173 0.000 1.368 360 H HN 0.144 nan 8.280 nan 0.000 0.495 361 P HA -0.141 nan 4.420 nan 0.000 0.219 361 P C 0.318 177.561 177.300 -0.096 0.000 1.144 361 P CA 1.528 64.611 63.100 -0.029 0.000 0.806 361 P CB -0.050 31.651 31.700 0.001 0.000 0.771 362 I N -4.924 115.583 120.570 -0.104 0.000 3.176 362 I HA 0.287 4.458 4.170 0.002 0.000 0.339 362 I C 1.061 177.117 176.117 -0.101 0.000 1.505 362 I CA -0.379 60.868 61.300 -0.088 0.000 0.969 362 I CB -0.061 37.912 38.000 -0.045 0.000 1.636 362 I HN -0.171 nan 8.210 nan 0.000 0.523 363 K N 2.326 122.614 120.400 -0.187 0.000 2.152 363 K HA -0.103 4.219 4.320 0.002 0.000 0.206 363 K C 1.085 177.629 176.600 -0.092 0.000 1.048 363 K CA 1.474 57.655 56.287 -0.178 0.000 0.933 363 K CB 0.310 32.613 32.500 -0.329 0.000 0.721 363 K HN 0.532 nan 8.250 nan 0.000 0.447 364 E N -0.070 120.063 120.200 -0.111 0.000 2.463 364 E HA 0.010 4.362 4.350 0.002 0.000 0.191 364 E C 0.329 176.866 176.600 -0.106 0.000 1.083 364 E CA 0.053 56.391 56.400 -0.104 0.000 0.872 364 E CB 0.450 30.090 29.700 -0.100 0.000 0.966 364 E HN 0.174 nan 8.360 nan 0.000 0.491 365 S N 0.261 115.919 115.700 -0.070 0.000 2.701 365 S HA 0.258 4.729 4.470 0.002 0.000 0.242 365 S C 0.446 175.053 174.600 0.013 0.000 1.025 365 S CA -0.272 57.904 58.200 -0.040 0.000 1.016 365 S CB 0.675 63.875 63.200 0.000 0.000 0.977 365 S HN 0.108 nan 8.310 nan 0.000 0.546 366 I N 2.470 123.050 120.570 0.017 0.000 2.359 366 I HA 0.334 4.506 4.170 0.002 0.000 0.284 366 I C -1.034 175.160 176.117 0.130 0.000 1.018 366 I CA -0.654 60.735 61.300 0.149 0.000 1.173 366 I CB 0.648 38.803 38.000 0.257 0.000 1.326 366 I HN 0.067 nan 8.210 nan 0.000 0.462 367 F N 6.126 126.133 119.950 0.096 0.000 2.552 367 F HA 0.004 4.532 4.527 0.002 0.000 0.342 367 F C 0.584 176.429 175.800 0.074 0.000 1.257 367 F CA -0.017 58.027 58.000 0.073 0.000 1.058 367 F CB -0.075 38.931 39.000 0.010 0.000 1.288 367 F HN 0.542 nan 8.300 nan 0.000 0.627 368 W N 6.608 127.927 121.300 0.032 0.000 2.266 368 W HA 0.376 5.037 4.660 0.001 0.000 0.317 368 W C -0.674 175.812 176.519 -0.056 0.000 1.310 368 W CA -0.848 56.417 57.345 -0.133 0.000 1.207 368 W CB 0.816 29.944 29.460 -0.552 0.000 1.199 368 W HN 0.419 nan 8.180 nan 0.000 0.544 369 R N 5.420 125.464 120.500 -0.760 0.000 2.483 369 R HA 0.201 4.542 4.340 0.002 0.000 0.303 369 R C -1.283 174.593 176.300 -0.707 0.000 0.987 369 R CA -0.479 55.330 56.100 -0.485 0.000 0.881 369 R CB 1.466 31.620 30.300 -0.243 0.000 1.177 369 R HN 0.636 nan 8.270 nan 0.000 0.451 370 Q N 3.791 123.405 119.800 -0.310 0.000 2.368 370 Q HA 0.329 4.670 4.340 0.002 0.000 0.256 370 Q C -1.128 174.847 176.000 -0.041 0.000 0.980 370 Q CA -0.690 55.051 55.803 -0.103 0.000 0.887 370 Q CB 1.814 30.713 28.738 0.267 0.000 1.221 370 Q HN 0.453 nan 8.270 nan 0.000 0.458 371 V N 3.758 123.636 119.914 -0.060 0.000 2.481 371 V HA 0.067 4.188 4.120 0.002 0.000 0.286 371 V C 0.335 176.423 176.094 -0.010 0.000 1.042 371 V CA -0.439 61.839 62.300 -0.037 0.000 0.928 371 V CB 1.674 33.471 31.823 -0.043 0.000 0.986 371 V HN 0.826 nan 8.190 nan 0.000 0.462 372 D N 3.220 123.609 120.400 -0.019 0.000 2.379 372 D HA 0.061 4.703 4.640 0.002 0.000 0.243 372 D C 0.728 177.002 176.300 -0.045 0.000 1.088 372 D CA 0.531 54.523 54.000 -0.013 0.000 0.925 372 D CB 0.213 41.003 40.800 -0.017 0.000 0.888 372 D HN 0.657 nan 8.370 nan 0.000 0.529 373 G N -0.844 107.918 108.800 -0.064 0.000 3.075 373 G HA2 0.604 4.566 3.960 0.002 0.000 0.253 373 G HA3 0.604 4.566 3.960 0.002 0.000 0.253 373 G C 0.101 174.963 174.900 -0.064 0.000 1.353 373 G CA -0.343 44.686 45.100 -0.118 0.000 1.051 373 G HN 0.163 nan 8.290 nan 0.000 0.553 374 G N -2.142 106.589 108.800 -0.113 0.000 3.119 374 G HA2 0.421 4.382 3.960 0.002 0.000 0.206 374 G HA3 0.421 4.382 3.960 0.002 0.000 0.206 374 G C -0.963 173.873 174.900 -0.106 0.000 1.313 374 G CA -0.600 44.469 45.100 -0.052 0.000 1.010 374 G HN 0.662 nan 8.290 nan 0.000 0.578 375 H N 0.548 119.521 119.070 -0.161 0.000 3.092 375 H HA 0.456 5.014 4.556 0.003 0.000 0.263 375 H C -1.180 173.753 175.328 -0.658 0.000 1.611 375 H CA 0.032 55.952 56.048 -0.213 0.000 1.457 375 H CB -0.102 29.655 29.762 -0.008 0.000 1.731 375 H HN 0.231 nan 8.280 nan 0.000 0.532 376 D N 2.552 122.098 120.400 -1.424 0.000 2.738 376 D HA 0.155 4.797 4.640 0.002 0.000 0.218 376 D C 0.588 176.086 176.300 -1.336 0.000 1.345 376 D CA -0.112 53.258 54.000 -1.049 0.000 0.943 376 D CB 1.144 41.612 40.800 -0.553 0.000 1.514 376 D HN 0.484 nan 8.370 nan 0.000 0.585 377 A N 3.282 125.534 122.820 -0.947 0.000 2.070 377 A HA -0.142 4.179 4.320 0.002 0.000 0.220 377 A C 1.903 179.295 177.584 -0.320 0.000 1.159 377 A CA 0.919 52.672 52.037 -0.473 0.000 0.656 377 A CB -0.189 18.533 19.000 -0.464 0.000 0.800 377 A HN 0.527 nan 8.150 nan 0.000 0.453 378 L N -0.662 120.364 121.223 -0.328 0.000 2.093 378 L HA -0.139 4.202 4.340 0.002 0.000 0.208 378 L C 2.383 179.039 176.870 -0.357 0.000 1.085 378 L CA 1.972 56.599 54.840 -0.354 0.000 0.755 378 L CB -0.686 41.284 42.059 -0.148 0.000 0.904 378 L HN 0.475 nan 8.230 nan 0.000 0.435 379 C N -2.063 117.022 119.300 -0.359 0.000 2.500 379 C HA -0.089 4.372 4.460 0.002 0.000 0.279 379 C C 2.417 177.343 174.990 -0.108 0.000 1.288 379 C CA -0.187 58.661 59.018 -0.283 0.000 1.710 379 C CB -1.219 26.325 27.740 -0.326 0.000 2.052 379 C HN 0.710 nan 8.230 nan 0.000 0.488 380 W N 2.374 123.589 121.300 -0.142 0.000 2.325 380 W HA -0.177 4.483 4.660 0.001 0.000 0.299 380 W C 2.665 179.132 176.519 -0.087 0.000 1.215 380 W CA 1.696 58.988 57.345 -0.088 0.000 1.244 380 W CB -1.214 28.240 29.460 -0.010 0.000 1.140 380 W HN 0.501 nan 8.180 nan 0.000 0.523 381 R N 0.301 120.879 120.500 0.130 0.000 2.127 381 R HA -0.081 4.260 4.340 0.002 0.000 0.238 381 R C 2.287 178.628 176.300 0.069 0.000 1.134 381 R CA 1.913 58.003 56.100 -0.017 0.000 0.975 381 R CB -1.387 28.595 30.300 -0.530 0.000 0.865 381 R HN 0.097 nan 8.270 nan 0.000 0.447 382 G N 0.542 109.315 108.800 -0.046 0.000 2.414 382 G HA2 -0.161 3.800 3.960 0.002 0.000 0.215 382 G HA3 -0.161 3.800 3.960 0.002 0.000 0.215 382 G C 1.589 176.506 174.900 0.028 0.000 1.188 382 G CA 0.539 45.668 45.100 0.049 0.000 0.783 382 G HN 0.476 nan 8.290 nan 0.000 0.537 383 G N 0.660 109.454 108.800 -0.009 0.000 2.448 383 G HA2 -0.097 3.864 3.960 0.002 0.000 0.219 383 G HA3 -0.097 3.864 3.960 0.002 0.000 0.219 383 G C 1.713 176.554 174.900 -0.099 0.000 1.127 383 G CA 1.041 46.111 45.100 -0.050 0.000 0.766 383 G HN 0.401 nan 8.290 nan 0.000 0.552 384 L N 0.464 121.621 121.223 -0.110 0.000 1.970 384 L HA -0.051 4.290 4.340 0.002 0.000 0.212 384 L C 2.671 179.439 176.870 -0.170 0.000 1.071 384 L CA 1.899 56.609 54.840 -0.216 0.000 0.751 384 L CB -0.484 41.337 42.059 -0.397 0.000 0.889 384 L HN 0.097 nan 8.230 nan 0.000 0.432 385 M N -0.943 118.609 119.600 -0.081 0.000 2.086 385 M HA -0.193 4.288 4.480 0.002 0.000 0.261 385 M C 2.390 178.651 176.300 -0.065 0.000 1.067 385 M CA 1.796 57.058 55.300 -0.064 0.000 1.116 385 M CB -1.488 31.101 32.600 -0.018 0.000 1.348 385 M HN 0.427 nan 8.290 nan 0.000 0.407 386 Q N 0.268 120.033 119.800 -0.058 0.000 2.096 386 Q HA -0.089 4.252 4.340 0.002 0.000 0.204 386 Q C 2.015 177.923 176.000 -0.153 0.000 0.982 386 Q CA 2.343 58.099 55.803 -0.078 0.000 0.850 386 Q CB -0.926 27.773 28.738 -0.064 0.000 0.901 386 Q HN 0.558 nan 8.270 nan 0.000 0.422 387 G N 0.154 108.838 108.800 -0.193 0.000 2.422 387 G HA2 -0.218 3.744 3.960 0.002 0.000 0.218 387 G HA3 -0.218 3.744 3.960 0.002 0.000 0.218 387 G C 1.353 176.053 174.900 -0.333 0.000 1.146 387 G CA 0.946 45.876 45.100 -0.283 0.000 0.769 387 G HN 0.385 nan 8.290 nan 0.000 0.547 388 L N 0.002 121.054 121.223 -0.285 0.000 2.017 388 L HA -0.034 4.307 4.340 0.002 0.000 0.208 388 L C 2.861 179.627 176.870 -0.174 0.000 1.073 388 L CA 0.815 55.437 54.840 -0.364 0.000 0.745 388 L CB -0.391 41.536 42.059 -0.221 0.000 0.894 388 L HN 0.192 nan 8.230 nan 0.000 0.432 389 I N -0.230 120.318 120.570 -0.036 0.000 2.179 389 I HA -0.301 3.871 4.170 0.002 0.000 0.242 389 I C 2.137 178.257 176.117 0.003 0.000 1.088 389 I CA 1.225 62.565 61.300 0.067 0.000 1.357 389 I CB -0.480 37.536 38.000 0.027 0.000 1.051 389 I HN 0.257 nan 8.210 nan 0.000 0.409 390 D N 0.749 121.040 120.400 -0.181 0.000 2.092 390 D HA -0.164 4.477 4.640 0.002 0.000 0.193 390 D C 2.134 178.224 176.300 -0.350 0.000 0.994 390 D CA 1.237 55.016 54.000 -0.369 0.000 0.828 390 D CB -0.375 39.911 40.800 -0.858 0.000 0.963 390 D HN 0.086 nan 8.370 nan 0.000 0.450 391 L N -0.272 120.709 121.223 -0.404 0.000 2.012 391 L HA -0.149 4.193 4.340 0.002 0.000 0.210 391 L C 1.929 178.806 176.870 0.011 0.000 1.073 391 L CA 1.221 55.900 54.840 -0.268 0.000 0.748 391 L CB -0.985 40.815 42.059 -0.431 0.000 0.891 391 L HN 0.268 nan 8.230 nan 0.000 0.431 392 W N -0.853 120.467 121.300 0.034 0.000 3.256 392 W HA 0.089 4.750 4.660 0.003 0.000 0.269 392 W C 2.314 178.949 176.519 0.192 0.000 1.310 392 W CA -0.155 57.241 57.345 0.086 0.000 1.673 392 W CB -0.542 28.971 29.460 0.089 0.000 1.115 392 W HN 0.326 nan 8.180 nan 0.000 0.686 393 Q N 1.097 121.146 119.800 0.415 0.000 2.170 393 Q HA -0.139 4.202 4.340 0.002 0.000 0.203 393 Q C -0.522 175.749 176.000 0.452 0.000 0.976 393 Q CA 1.351 57.429 55.803 0.458 0.000 0.858 393 Q CB -1.280 27.621 28.738 0.272 0.000 0.907 393 Q HN 0.151 nan 8.270 nan 0.000 0.433 394 P HA -0.112 nan 4.420 nan 0.000 0.228 394 P C 1.097 178.508 177.300 0.186 0.000 1.151 394 P CA 0.775 64.000 63.100 0.208 0.000 0.770 394 P CB -0.190 31.590 31.700 0.133 0.000 0.786 395 L N -2.425 118.879 121.223 0.135 0.000 2.465 395 L HA 0.010 4.351 4.340 0.002 0.000 0.224 395 L C 1.789 178.526 176.870 -0.222 0.000 1.145 395 L CA 0.898 55.676 54.840 -0.103 0.000 0.834 395 L CB -0.605 41.274 42.059 -0.300 0.000 0.944 395 L HN -0.084 nan 8.230 nan 0.000 0.451 396 F N -2.513 117.504 119.950 0.112 0.000 2.746 396 F HA 0.114 4.642 4.527 0.002 0.000 0.297 396 F C 1.358 177.198 175.800 0.067 0.000 1.113 396 F CA -0.221 57.824 58.000 0.075 0.000 1.367 396 F CB 0.091 39.135 39.000 0.074 0.000 1.111 396 F HN 0.023 nan 8.300 nan 0.000 0.590 397 H N 1.475 120.644 119.070 0.165 0.000 2.742 397 H HA 0.088 4.646 4.556 0.002 0.000 0.302 397 H C -0.391 174.973 175.328 0.059 0.000 1.069 397 H CA -0.266 55.846 56.048 0.107 0.000 1.446 397 H CB 0.649 30.468 29.762 0.095 0.000 1.462 397 H HN 0.045 nan 8.280 nan 0.000 0.499 398 D N 0.000 120.436 120.400 0.059 0.000 6.856 398 D HA 0.000 4.641 4.640 0.002 0.000 0.175 398 D CA 0.000 54.027 54.000 0.045 0.000 0.868 398 D CB 0.000 40.804 40.800 0.007 0.000 0.688 398 D HN 0.000 nan 8.370 nan 0.000 0.683