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 2fb2_1_A DATA FIRST_RESID 3 DATA SEQUENCE EQIKDKLGRP IRDLALSVTD RCNFRCDYCM PKEVFGDDFV FLPKNELLTF DATA SEQUENCE DEMARIAKVY AELGVKKIRI TGGEPLMRRD LDVLIAKLNQ IDGIEDIGLT DATA SEQUENCE TNGLLLKKHG QKLYDAGLRR INVSLDAIDD TLFQSINNRN IKATTILEQI DATA SEQUENCE DYATSIGLNV KVNVVIQKGI NDDQIIPMLE YFKDKHIEIR FIEFMDVGND DATA SEQUENCE NGWDFSKVVT KDEMLTMIEQ HFEIDPVEPK YFGEVAKYYR HKDNGVQFGL DATA SEQUENCE ITSVSQSFCS TCTAAALSSD GKFYGCLFAT VDGFNVKAFI RSGVTDEELK DATA SEQUENCE EQFKALWQIR DDRYSDERTA QTVANRQ 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.604 176.600 0.007 0.000 1.382 3 E CA 0.000 56.407 56.400 0.012 0.000 0.976 3 E CB 0.000 29.705 29.700 0.008 0.000 0.812 4 Q N 1.634 121.443 119.800 0.015 0.000 2.290 4 Q HA 0.515 4.854 4.340 -0.001 0.000 0.269 4 Q C -1.281 174.746 176.000 0.045 0.000 1.016 4 Q CA -0.812 55.001 55.803 0.016 0.000 0.754 4 Q CB 1.008 29.758 28.738 0.019 0.000 1.247 4 Q HN 0.086 nan 8.270 nan 0.000 0.451 5 I N 2.952 123.550 120.570 0.047 0.000 2.460 5 I HA 0.497 4.666 4.170 -0.001 0.000 0.298 5 I C -0.267 175.998 176.117 0.245 0.000 0.989 5 I CA -0.596 60.784 61.300 0.133 0.000 1.173 5 I CB 1.518 39.600 38.000 0.136 0.000 1.338 5 I HN 0.690 nan 8.210 nan 0.000 0.456 6 K N 3.214 123.806 120.400 0.319 0.000 2.318 6 K HA 0.380 4.699 4.320 -0.001 0.000 0.249 6 K C -0.656 176.125 176.600 0.300 0.000 0.942 6 K CA -0.789 55.712 56.287 0.357 0.000 0.808 6 K CB 2.094 34.712 32.500 0.195 0.000 1.189 6 K HN 0.616 nan 8.250 nan 0.000 0.428 7 D N 0.793 121.279 120.400 0.145 0.000 2.507 7 D HA 0.111 4.751 4.640 -0.001 0.000 0.280 7 D C 0.500 176.756 176.300 -0.073 0.000 1.219 7 D CA -0.278 53.609 54.000 -0.188 0.000 1.085 7 D CB 0.532 40.934 40.800 -0.663 0.000 1.134 7 D HN 0.172 nan 8.370 nan 0.000 0.583 8 K N -0.833 119.502 120.400 -0.108 0.000 2.362 8 K HA 0.072 4.392 4.320 -0.001 0.000 0.200 8 K C 1.417 178.005 176.600 -0.021 0.000 1.046 8 K CA 0.503 56.761 56.287 -0.048 0.000 0.952 8 K CB -0.173 32.295 32.500 -0.052 0.000 0.753 8 K HN 0.430 nan 8.250 nan 0.000 0.466 9 L N 0.015 121.225 121.223 -0.022 0.000 2.700 9 L HA 0.169 4.508 4.340 -0.001 0.000 0.234 9 L C 0.806 177.704 176.870 0.047 0.000 1.156 9 L CA 0.045 54.892 54.840 0.012 0.000 0.946 9 L CB 0.022 42.087 42.059 0.010 0.000 1.216 9 L HN 0.279 nan 8.230 nan 0.000 0.493 10 G N 1.081 109.914 108.800 0.056 0.000 2.143 10 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.248 10 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.248 10 G C 0.244 175.228 174.900 0.140 0.000 0.991 10 G CA -0.151 45.003 45.100 0.090 0.000 0.689 10 G HN 0.411 nan 8.290 nan 0.000 0.522 11 R N 1.298 121.902 120.500 0.173 0.000 2.254 11 R HA 0.450 4.789 4.340 -0.001 0.000 0.318 11 R C -2.167 174.401 176.300 0.448 0.000 1.031 11 R CA -1.683 54.575 56.100 0.264 0.000 0.905 11 R CB 1.548 32.000 30.300 0.252 0.000 1.050 11 R HN 0.190 nan 8.270 nan 0.000 0.456 12 P HA 0.057 nan 4.420 nan 0.000 0.274 12 P C -0.395 176.974 177.300 0.114 0.000 1.237 12 P CA -0.275 62.976 63.100 0.252 0.000 0.793 12 P CB 1.016 32.782 31.700 0.110 0.000 0.977 13 I N 2.298 122.634 120.570 -0.389 0.000 2.395 13 I HA 0.163 4.332 4.170 -0.001 0.000 0.289 13 I C 1.350 177.214 176.117 -0.423 0.000 1.023 13 I CA -0.257 60.485 61.300 -0.930 0.000 1.350 13 I CB 0.744 37.738 38.000 -1.676 0.000 1.409 13 I HN 0.401 nan 8.210 nan 0.000 0.507 14 R N 4.352 124.656 120.500 -0.325 0.000 2.551 14 R HA 0.222 4.561 4.340 -0.001 0.000 0.202 14 R C -0.571 175.619 176.300 -0.183 0.000 0.861 14 R CA -0.129 55.858 56.100 -0.189 0.000 1.018 14 R CB 0.599 30.843 30.300 -0.093 0.000 1.435 14 R HN 0.646 nan 8.270 nan 0.000 0.659 15 D N 1.093 121.380 120.400 -0.188 0.000 2.342 15 D HA 0.254 4.894 4.640 -0.001 0.000 0.243 15 D C -1.269 174.903 176.300 -0.213 0.000 1.019 15 D CA -0.557 53.353 54.000 -0.151 0.000 0.864 15 D CB 2.817 43.575 40.800 -0.071 0.000 1.315 15 D HN -0.071 nan 8.370 nan 0.000 0.468 16 L N 1.191 122.300 121.223 -0.190 0.000 2.372 16 L HA 0.528 4.867 4.340 -0.001 0.000 0.274 16 L C -0.980 175.823 176.870 -0.112 0.000 0.988 16 L CA -0.546 54.167 54.840 -0.212 0.000 0.833 16 L CB 1.416 43.309 42.059 -0.277 0.000 1.236 16 L HN 0.461 nan 8.230 nan 0.000 0.410 17 A N 5.164 127.933 122.820 -0.085 0.000 2.309 17 A HA 0.580 4.899 4.320 -0.001 0.000 0.290 17 A C -0.872 176.694 177.584 -0.031 0.000 1.206 17 A CA -0.291 51.716 52.037 -0.050 0.000 0.850 17 A CB 0.128 19.103 19.000 -0.042 0.000 1.118 17 A HN 0.628 nan 8.150 nan 0.000 0.523 18 L N 2.815 124.029 121.223 -0.016 0.000 2.276 18 L HA 0.378 4.717 4.340 -0.001 0.000 0.286 18 L C 0.573 177.456 176.870 0.021 0.000 1.024 18 L CA 0.337 55.188 54.840 0.017 0.000 0.826 18 L CB 1.500 43.572 42.059 0.023 0.000 1.211 18 L HN 0.628 nan 8.230 nan 0.000 0.422 19 S N 2.547 118.269 115.700 0.037 0.000 2.465 19 S HA 0.304 4.773 4.470 -0.001 0.000 0.279 19 S C 0.966 175.605 174.600 0.066 0.000 1.201 19 S CA -0.383 57.839 58.200 0.036 0.000 1.053 19 S CB 0.650 63.870 63.200 0.033 0.000 0.953 19 S HN 0.514 nan 8.310 nan 0.000 0.488 20 V N 2.590 122.540 119.914 0.061 0.000 3.660 20 V HA 0.446 4.565 4.120 -0.001 0.000 0.276 20 V C 0.615 176.762 176.094 0.088 0.000 1.317 20 V CA 0.512 62.873 62.300 0.102 0.000 1.097 20 V CB -0.120 31.777 31.823 0.124 0.000 0.863 20 V HN 0.743 nan 8.190 nan 0.000 0.438 21 T N 0.561 115.148 114.554 0.055 0.000 2.830 21 T HA 0.342 4.692 4.350 -0.001 0.000 0.322 21 T C -0.543 174.188 174.700 0.052 0.000 1.501 21 T CA 0.320 62.449 62.100 0.048 0.000 1.036 21 T CB 1.954 70.829 68.868 0.012 0.000 1.379 21 T HN 0.456 nan 8.240 nan 0.000 0.493 22 D N 1.409 121.871 120.400 0.104 0.000 2.350 22 D HA 0.132 4.771 4.640 -0.001 0.000 0.213 22 D C 0.662 177.046 176.300 0.140 0.000 1.031 22 D CA -0.133 53.972 54.000 0.176 0.000 0.861 22 D CB 0.167 41.171 40.800 0.340 0.000 0.926 22 D HN 0.168 nan 8.370 nan 0.000 0.520 23 R N -0.346 120.123 120.500 -0.052 0.000 2.560 23 R HA 0.522 4.861 4.340 -0.001 0.000 0.270 23 R C -0.597 175.565 176.300 -0.230 0.000 1.074 23 R CA -0.243 55.659 56.100 -0.331 0.000 1.140 23 R CB 1.313 31.410 30.300 -0.337 0.000 1.073 23 R HN 0.189 nan 8.270 nan 0.000 0.527 24 C N 1.690 120.828 119.300 -0.271 0.000 3.086 24 C HA 0.387 4.847 4.460 -0.001 0.000 0.311 24 C C 0.042 174.952 174.990 -0.133 0.000 1.260 24 C CA -0.771 58.134 59.018 -0.189 0.000 1.426 24 C CB 1.544 29.170 27.740 -0.190 0.000 1.826 24 C HN 1.040 nan 8.230 nan 0.000 0.474 25 N N 1.331 119.971 118.700 -0.099 0.000 2.280 25 N HA 0.190 4.929 4.740 -0.001 0.000 0.192 25 N C -0.107 175.580 175.510 0.295 0.000 1.109 25 N CA 0.316 53.386 53.050 0.034 0.000 0.855 25 N CB -0.069 38.435 38.487 0.028 0.000 0.974 25 N HN 0.665 nan 8.380 nan 0.000 0.482 26 F N 0.110 119.997 119.950 -0.105 0.000 2.509 26 F HA 0.551 5.077 4.527 -0.001 0.000 0.334 26 F C 0.823 176.534 175.800 -0.149 0.000 1.060 26 F CA -1.480 56.443 58.000 -0.128 0.000 0.997 26 F CB 1.415 40.330 39.000 -0.141 0.000 1.271 26 F HN -0.250 nan 8.300 nan 0.000 0.488 27 R N 1.315 121.830 120.500 0.026 0.000 2.782 27 R HA 0.228 4.567 4.340 -0.001 0.000 0.293 27 R C -1.464 174.775 176.300 -0.102 0.000 1.333 27 R CA -0.479 55.589 56.100 -0.053 0.000 1.479 27 R CB 0.179 30.465 30.300 -0.024 0.000 1.306 27 R HN 0.517 nan 8.270 nan 0.000 0.654 28 C N 1.209 120.429 119.300 -0.132 0.000 2.538 28 C HA -0.001 4.458 4.460 -0.001 0.000 0.408 28 C C 1.997 176.861 174.990 -0.209 0.000 1.421 28 C CA -0.391 58.496 59.018 -0.219 0.000 1.642 28 C CB 0.109 27.629 27.740 -0.367 0.000 2.553 28 C HN 0.587 nan 8.230 nan 0.000 0.604 29 D N 1.113 121.457 120.400 -0.093 0.000 2.123 29 D HA -0.150 4.489 4.640 -0.001 0.000 0.196 29 D C 1.502 177.852 176.300 0.083 0.000 0.992 29 D CA 1.835 55.846 54.000 0.019 0.000 0.833 29 D CB -0.069 40.773 40.800 0.071 0.000 0.954 29 D HN 0.956 nan 8.370 nan 0.000 0.455 30 Y N -1.337 119.017 120.300 0.090 0.000 2.490 30 Y HA 0.260 4.809 4.550 -0.001 0.000 0.281 30 Y C 1.821 177.808 175.900 0.145 0.000 1.174 30 Y CA -0.397 57.807 58.100 0.174 0.000 1.295 30 Y CB -0.524 38.115 38.460 0.299 0.000 1.062 30 Y HN -0.002 nan 8.280 nan 0.000 0.522 31 C N -0.028 119.140 119.300 -0.221 0.000 2.726 31 C HA 0.466 4.925 4.460 -0.001 0.000 0.380 31 C C 0.636 175.508 174.990 -0.197 0.000 1.691 31 C CA -0.153 58.737 59.018 -0.213 0.000 2.388 31 C CB 0.008 27.505 27.740 -0.405 0.000 2.227 31 C HN 0.415 nan 8.230 nan 0.000 0.647 32 M N 3.256 122.691 119.600 -0.275 0.000 2.854 32 M HA 0.336 4.815 4.480 -0.001 0.000 0.203 32 M C -2.672 173.598 176.300 -0.051 0.000 1.069 32 M CA -1.379 53.688 55.300 -0.387 0.000 0.803 32 M CB 1.239 33.404 32.600 -0.726 0.000 1.380 32 M HN 0.276 nan 8.290 nan 0.000 0.494 33 P HA 0.022 nan 4.420 nan 0.000 0.271 33 P C 0.095 177.477 177.300 0.137 0.000 1.216 33 P CA 0.060 63.216 63.100 0.093 0.000 0.776 33 P CB 0.575 32.336 31.700 0.102 0.000 0.881 34 K N 2.369 122.816 120.400 0.078 0.000 2.362 34 K HA -0.141 4.178 4.320 -0.001 0.000 0.200 34 K C 0.773 177.416 176.600 0.071 0.000 1.046 34 K CA 1.393 57.732 56.287 0.086 0.000 0.952 34 K CB -0.220 32.310 32.500 0.051 0.000 0.753 34 K HN 0.173 nan 8.250 nan 0.000 0.466 35 E N 1.091 121.324 120.200 0.055 0.000 2.153 35 E HA -0.096 4.253 4.350 -0.001 0.000 0.194 35 E C 1.883 178.489 176.600 0.011 0.000 0.988 35 E CA 1.085 57.506 56.400 0.034 0.000 0.811 35 E CB 0.023 29.742 29.700 0.033 0.000 0.746 35 E HN 0.139 nan 8.360 nan 0.000 0.466 36 V N -0.664 119.247 119.914 -0.005 0.000 2.521 36 V HA 0.010 4.129 4.120 -0.001 0.000 0.239 36 V C 0.454 176.354 176.094 -0.324 0.000 1.053 36 V CA 0.721 62.926 62.300 -0.158 0.000 1.073 36 V CB -0.105 31.587 31.823 -0.218 0.000 0.746 36 V HN 0.123 nan 8.190 nan 0.000 0.476 37 F N 1.429 121.253 119.950 -0.211 0.000 2.560 37 F HA 0.618 5.144 4.527 -0.001 0.000 0.338 37 F C 0.931 176.699 175.800 -0.053 0.000 1.201 37 F CA -0.115 57.663 58.000 -0.369 0.000 1.291 37 F CB -0.101 38.640 39.000 -0.431 0.000 1.627 37 F HN 0.104 nan 8.300 nan 0.000 0.588 38 G N -0.135 108.746 108.800 0.135 0.000 2.857 38 G HA2 0.113 4.072 3.960 -0.001 0.000 0.217 38 G HA3 0.113 4.072 3.960 -0.001 0.000 0.217 38 G C 0.460 175.466 174.900 0.177 0.000 1.357 38 G CA -0.398 44.787 45.100 0.141 0.000 1.033 38 G HN 0.160 nan 8.290 nan 0.000 0.571 39 D N 0.328 120.803 120.400 0.126 0.000 2.182 39 D HA -0.094 4.545 4.640 -0.001 0.000 0.201 39 D C 1.508 177.881 176.300 0.121 0.000 0.986 39 D CA 1.676 55.747 54.000 0.118 0.000 0.847 39 D CB -0.058 40.787 40.800 0.076 0.000 0.942 39 D HN 0.510 nan 8.370 nan 0.000 0.467 40 D N -1.209 119.250 120.400 0.098 0.000 2.368 40 D HA -0.003 4.636 4.640 -0.001 0.000 0.218 40 D C 0.064 176.382 176.300 0.031 0.000 1.112 40 D CA -0.596 53.437 54.000 0.054 0.000 0.834 40 D CB -0.805 40.004 40.800 0.015 0.000 0.953 40 D HN 0.072 nan 8.370 nan 0.000 0.505 41 F N 1.233 121.139 119.950 -0.073 0.000 2.443 41 F HA 0.339 4.866 4.527 -0.001 0.000 0.353 41 F C -0.216 175.458 175.800 -0.211 0.000 1.101 41 F CA -0.626 57.242 58.000 -0.221 0.000 1.226 41 F CB 0.972 39.763 39.000 -0.348 0.000 1.140 41 F HN -0.256 nan 8.300 nan 0.000 0.557 42 V N 7.798 127.220 119.914 -0.820 0.000 2.347 42 V HA 0.239 4.358 4.120 -0.001 0.000 0.280 42 V C -0.128 175.645 176.094 -0.534 0.000 1.021 42 V CA -0.552 61.488 62.300 -0.433 0.000 0.847 42 V CB 0.654 32.288 31.823 -0.315 0.000 0.990 42 V HN 0.581 nan 8.190 nan 0.000 0.444 43 F N 3.708 123.699 119.950 0.069 0.000 2.362 43 F HA 0.467 4.994 4.527 -0.001 0.000 0.311 43 F C 0.661 176.506 175.800 0.075 0.000 1.161 43 F CA -0.682 57.436 58.000 0.198 0.000 1.085 43 F CB 0.528 39.683 39.000 0.259 0.000 1.311 43 F HN 0.200 nan 8.300 nan 0.000 0.524 44 L N 2.773 124.175 121.223 0.299 0.000 2.499 44 L HA 0.122 4.462 4.340 -0.001 0.000 0.273 44 L C -2.049 174.894 176.870 0.122 0.000 1.195 44 L CA -1.630 53.304 54.840 0.157 0.000 0.882 44 L CB -0.156 41.992 42.059 0.149 0.000 1.133 44 L HN 0.294 nan 8.230 nan 0.000 0.483 45 P HA 0.018 nan 4.420 nan 0.000 0.268 45 P C 0.027 177.352 177.300 0.041 0.000 1.208 45 P CA -0.325 62.805 63.100 0.049 0.000 0.777 45 P CB 0.519 32.234 31.700 0.026 0.000 0.875 46 K N 2.064 122.479 120.400 0.025 0.000 2.148 46 K HA -0.125 4.194 4.320 -0.001 0.000 0.204 46 K C 1.361 177.956 176.600 -0.008 0.000 1.050 46 K CA 1.832 58.123 56.287 0.006 0.000 0.942 46 K CB -0.885 31.611 32.500 -0.008 0.000 0.724 46 K HN 0.627 nan 8.250 nan 0.000 0.446 47 N N 0.824 119.521 118.700 -0.005 0.000 2.453 47 N HA -0.116 4.623 4.740 -0.001 0.000 0.183 47 N C 1.152 176.664 175.510 0.002 0.000 1.041 47 N CA 0.640 53.685 53.050 -0.009 0.000 0.900 47 N CB 0.028 38.511 38.487 -0.007 0.000 0.961 47 N HN -0.003 nan 8.380 nan 0.000 0.443 48 E N 0.136 120.345 120.200 0.015 0.000 2.502 48 E HA 0.135 4.484 4.350 -0.001 0.000 0.194 48 E C 0.138 176.761 176.600 0.038 0.000 1.062 48 E CA 0.041 56.457 56.400 0.027 0.000 0.867 48 E CB 0.080 29.800 29.700 0.033 0.000 0.888 48 E HN 0.501 nan 8.360 nan 0.000 0.510 49 L N 0.738 121.978 121.223 0.028 0.000 2.399 49 L HA 0.233 4.572 4.340 -0.001 0.000 0.266 49 L C 0.596 177.478 176.870 0.021 0.000 1.114 49 L CA -0.616 54.243 54.840 0.032 0.000 0.804 49 L CB 0.753 42.821 42.059 0.014 0.000 1.146 49 L HN -0.148 nan 8.230 nan 0.000 0.451 50 L N 1.268 122.520 121.223 0.048 0.000 2.456 50 L HA 0.148 4.488 4.340 -0.001 0.000 0.272 50 L C 0.806 177.681 176.870 0.007 0.000 1.189 50 L CA -0.237 54.638 54.840 0.057 0.000 0.846 50 L CB 0.811 42.938 42.059 0.113 0.000 1.111 50 L HN 0.722 nan 8.230 nan 0.000 0.475 51 T N -1.335 113.213 114.554 -0.011 0.000 2.828 51 T HA 0.186 4.535 4.350 -0.001 0.000 0.290 51 T C 1.164 175.902 174.700 0.062 0.000 1.019 51 T CA -0.329 61.714 62.100 -0.095 0.000 1.031 51 T CB 0.504 69.336 68.868 -0.060 0.000 1.001 51 T HN 0.369 nan 8.240 nan 0.000 0.531 52 F N 0.124 120.090 119.950 0.027 0.000 2.171 52 F HA -0.085 4.442 4.527 -0.001 0.000 0.300 52 F C 2.363 178.183 175.800 0.033 0.000 1.090 52 F CA 0.572 58.587 58.000 0.026 0.000 1.293 52 F CB -0.248 38.760 39.000 0.014 0.000 1.013 52 F HN 0.524 nan 8.300 nan 0.000 0.486 53 D N 0.406 120.927 120.400 0.201 0.000 2.117 53 D HA -0.156 4.483 4.640 -0.001 0.000 0.197 53 D C 1.992 178.362 176.300 0.115 0.000 0.987 53 D CA 1.226 55.301 54.000 0.125 0.000 0.829 53 D CB -0.291 40.557 40.800 0.080 0.000 0.961 53 D HN 0.340 nan 8.370 nan 0.000 0.460 54 E N -0.329 119.940 120.200 0.114 0.000 2.047 54 E HA -0.114 4.235 4.350 -0.001 0.000 0.191 54 E C 2.214 178.909 176.600 0.158 0.000 0.987 54 E CA 0.715 57.187 56.400 0.120 0.000 0.799 54 E CB -0.067 29.697 29.700 0.106 0.000 0.752 54 E HN 0.284 nan 8.360 nan 0.000 0.449 55 M N 0.295 120.002 119.600 0.178 0.000 2.149 55 M HA -0.167 4.312 4.480 -0.001 0.000 0.261 55 M C 2.425 178.816 176.300 0.153 0.000 1.064 55 M CA 1.443 56.852 55.300 0.181 0.000 1.102 55 M CB -0.180 32.540 32.600 0.200 0.000 1.369 55 M HN 0.141 nan 8.290 nan 0.000 0.408 56 A N 0.056 122.956 122.820 0.133 0.000 1.929 56 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 56 A C 2.136 179.784 177.584 0.106 0.000 1.176 56 A CA 1.419 53.514 52.037 0.098 0.000 0.628 56 A CB -0.608 18.438 19.000 0.078 0.000 0.816 56 A HN 0.449 nan 8.150 nan 0.000 0.444 57 R N -0.139 120.429 120.500 0.114 0.000 2.083 57 R HA -0.104 4.235 4.340 -0.001 0.000 0.237 57 R C 1.888 178.288 176.300 0.167 0.000 1.137 57 R CA 1.894 58.062 56.100 0.112 0.000 0.951 57 R CB -0.435 29.920 30.300 0.093 0.000 0.851 57 R HN 0.505 nan 8.270 nan 0.000 0.434 58 I N 0.794 121.501 120.570 0.228 0.000 2.163 58 I HA -0.267 3.902 4.170 -0.001 0.000 0.243 58 I C 2.541 178.836 176.117 0.297 0.000 1.085 58 I CA 1.457 62.968 61.300 0.351 0.000 1.347 58 I CB -0.332 37.890 38.000 0.370 0.000 1.044 58 I HN 0.341 nan 8.210 nan 0.000 0.408 59 A N 0.146 123.098 122.820 0.220 0.000 1.972 59 A HA -0.230 4.090 4.320 -0.001 0.000 0.219 59 A C 2.390 180.065 177.584 0.151 0.000 1.169 59 A CA 1.515 53.660 52.037 0.180 0.000 0.635 59 A CB -0.457 18.603 19.000 0.100 0.000 0.810 59 A HN 0.306 nan 8.150 nan 0.000 0.446 60 K N -0.128 120.348 120.400 0.126 0.000 2.002 60 K HA -0.099 4.220 4.320 -0.001 0.000 0.209 60 K C 1.923 178.583 176.600 0.100 0.000 1.048 60 K CA 1.757 58.099 56.287 0.092 0.000 0.930 60 K CB -0.370 32.174 32.500 0.073 0.000 0.714 60 K HN 0.256 nan 8.250 nan 0.000 0.438 61 V N 0.691 120.679 119.914 0.124 0.000 2.295 61 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 61 V C 2.104 178.271 176.094 0.122 0.000 1.049 61 V CA 1.764 64.133 62.300 0.115 0.000 1.024 61 V CB -0.641 31.265 31.823 0.139 0.000 0.648 61 V HN 0.345 nan 8.190 nan 0.000 0.447 62 Y N 0.249 120.631 120.300 0.137 0.000 2.207 62 Y HA -0.271 4.279 4.550 -0.001 0.000 0.287 62 Y C 2.519 178.397 175.900 -0.037 0.000 1.156 62 Y CA 1.127 59.218 58.100 -0.016 0.000 1.182 62 Y CB -0.338 38.035 38.460 -0.144 0.000 0.979 62 Y HN 0.250 nan 8.280 nan 0.000 0.521 63 A N 0.263 123.168 122.820 0.142 0.000 1.933 63 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 63 A C 1.887 179.498 177.584 0.045 0.000 1.175 63 A CA 1.787 53.861 52.037 0.061 0.000 0.628 63 A CB -0.582 18.444 19.000 0.042 0.000 0.814 63 A HN 0.528 nan 8.150 nan 0.000 0.444 64 E N -0.526 119.708 120.200 0.056 0.000 2.333 64 E HA -0.086 4.263 4.350 -0.001 0.000 0.198 64 E C 0.966 177.587 176.600 0.035 0.000 1.007 64 E CA 0.729 57.152 56.400 0.038 0.000 0.845 64 E CB -0.169 29.553 29.700 0.037 0.000 0.766 64 E HN 0.634 nan 8.360 nan 0.000 0.507 65 L N -1.066 120.188 121.223 0.051 0.000 2.728 65 L HA 0.288 4.627 4.340 -0.001 0.000 0.238 65 L C 1.168 178.029 176.870 -0.014 0.000 1.143 65 L CA 0.176 55.038 54.840 0.036 0.000 0.937 65 L CB 0.760 42.867 42.059 0.080 0.000 1.225 65 L HN 0.236 nan 8.230 nan 0.000 0.507 66 G N -0.291 108.497 108.800 -0.020 0.000 2.192 66 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.193 66 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.193 66 G C 0.193 175.040 174.900 -0.088 0.000 0.999 66 G CA -0.306 44.760 45.100 -0.056 0.000 0.659 66 G HN 0.009 nan 8.290 nan 0.000 0.503 67 V N 2.001 121.863 119.914 -0.087 0.000 2.529 67 V HA 0.283 4.402 4.120 -0.001 0.000 0.292 67 V C 1.264 177.314 176.094 -0.074 0.000 1.028 67 V CA 0.764 62.994 62.300 -0.116 0.000 1.074 67 V CB 1.365 33.110 31.823 -0.130 0.000 0.958 67 V HN 0.287 nan 8.190 nan 0.000 0.481 68 K N 3.333 123.681 120.400 -0.086 0.000 2.425 68 K HA 0.225 4.544 4.320 -0.001 0.000 0.201 68 K C 0.436 176.994 176.600 -0.069 0.000 1.128 68 K CA 0.030 56.275 56.287 -0.069 0.000 1.000 68 K CB 0.891 33.347 32.500 -0.073 0.000 0.961 68 K HN 0.575 nan 8.250 nan 0.000 0.555 69 K N 1.190 121.542 120.400 -0.081 0.000 2.443 69 K HA 0.449 4.768 4.320 -0.001 0.000 0.252 69 K C -1.320 175.234 176.600 -0.076 0.000 0.933 69 K CA -0.419 55.825 56.287 -0.072 0.000 0.792 69 K CB 1.408 33.866 32.500 -0.070 0.000 1.185 69 K HN -0.147 nan 8.250 nan 0.000 0.425 70 I N 3.701 124.234 120.570 -0.062 0.000 2.436 70 I HA 0.410 4.579 4.170 -0.001 0.000 0.289 70 I C -0.434 175.653 176.117 -0.050 0.000 1.010 70 I CA -0.879 60.386 61.300 -0.059 0.000 1.098 70 I CB 1.952 39.923 38.000 -0.048 0.000 1.266 70 I HN 0.512 nan 8.210 nan 0.000 0.434 71 R N 6.683 127.155 120.500 -0.047 0.000 2.387 71 R HA 0.564 4.903 4.340 -0.001 0.000 0.314 71 R C -1.066 175.213 176.300 -0.035 0.000 0.958 71 R CA -0.719 55.358 56.100 -0.038 0.000 0.846 71 R CB 1.148 31.429 30.300 -0.033 0.000 1.147 71 R HN 0.485 nan 8.270 nan 0.000 0.447 72 I N 3.446 123.995 120.570 -0.036 0.000 2.331 72 I HA 0.296 4.465 4.170 -0.001 0.000 0.292 72 I C 0.653 176.751 176.117 -0.031 0.000 0.998 72 I CA 0.027 61.308 61.300 -0.033 0.000 1.267 72 I CB 1.203 39.176 38.000 -0.045 0.000 1.386 72 I HN 0.701 nan 8.210 nan 0.000 0.476 73 T N 3.309 117.848 114.554 -0.026 0.000 2.618 73 T HA 0.859 5.208 4.350 -0.001 0.000 0.293 73 T C -0.232 174.450 174.700 -0.031 0.000 1.093 73 T CA 0.138 62.217 62.100 -0.035 0.000 1.061 73 T CB 1.901 70.743 68.868 -0.042 0.000 1.498 73 T HN 0.849 nan 8.240 nan 0.000 0.494 74 G N -1.068 107.705 108.800 -0.046 0.000 2.635 74 G HA2 0.602 4.561 3.960 -0.001 0.000 0.194 74 G HA3 0.602 4.561 3.960 -0.001 0.000 0.194 74 G C 0.499 175.359 174.900 -0.067 0.000 1.198 74 G CA 0.387 45.461 45.100 -0.043 0.000 0.972 74 G HN 1.878 nan 8.290 nan 0.000 0.520 75 G N -0.495 108.251 108.800 -0.089 0.000 2.801 75 G HA2 0.246 4.205 3.960 -0.001 0.000 0.244 75 G HA3 0.246 4.205 3.960 -0.001 0.000 0.244 75 G C -0.173 174.657 174.900 -0.116 0.000 1.385 75 G CA 0.763 45.805 45.100 -0.097 0.000 0.894 75 G HN 1.448 nan 8.290 nan 0.000 0.562 76 E N 1.133 121.254 120.200 -0.131 0.000 2.055 76 E HA 0.530 4.879 4.350 -0.001 0.000 0.274 76 E C -0.707 175.839 176.600 -0.090 0.000 0.949 76 E CA -1.955 54.360 56.400 -0.141 0.000 0.775 76 E CB 1.311 30.892 29.700 -0.199 0.000 1.097 76 E HN 0.156 nan 8.360 nan 0.000 0.404 77 P HA -0.157 nan 4.420 nan 0.000 0.219 77 P C 1.023 178.300 177.300 -0.039 0.000 1.146 77 P CA 0.988 64.064 63.100 -0.040 0.000 0.808 77 P CB 0.244 31.922 31.700 -0.037 0.000 0.779 78 L N -1.745 119.456 121.223 -0.037 0.000 2.465 78 L HA 0.023 4.362 4.340 -0.001 0.000 0.224 78 L C 2.609 179.467 176.870 -0.020 0.000 1.145 78 L CA 0.779 55.610 54.840 -0.015 0.000 0.834 78 L CB -0.756 41.348 42.059 0.075 0.000 0.944 78 L HN -0.052 nan 8.230 nan 0.000 0.451 79 M N -0.635 118.948 119.600 -0.028 0.000 2.492 79 M HA -0.062 4.417 4.480 -0.001 0.000 0.262 79 M C 0.918 177.202 176.300 -0.028 0.000 1.090 79 M CA 0.364 55.649 55.300 -0.025 0.000 1.110 79 M CB 0.052 32.618 32.600 -0.056 0.000 1.407 79 M HN 0.024 nan 8.290 nan 0.000 0.470 80 R N 1.937 122.426 120.500 -0.018 0.000 2.296 80 R HA 0.127 4.466 4.340 -0.001 0.000 0.323 80 R C -0.165 176.152 176.300 0.028 0.000 1.067 80 R CA 0.010 56.130 56.100 0.033 0.000 0.946 80 R CB 0.196 30.562 30.300 0.110 0.000 0.991 80 R HN 0.112 nan 8.270 nan 0.000 0.448 81 R N 3.416 123.932 120.500 0.027 0.000 2.585 81 R HA -0.081 4.258 4.340 -0.001 0.000 0.275 81 R C -0.570 175.802 176.300 0.120 0.000 1.018 81 R CA 0.781 56.893 56.100 0.020 0.000 1.072 81 R CB 0.304 30.612 30.300 0.012 0.000 0.953 81 R HN 0.818 nan 8.270 nan 0.000 0.419 82 D N 2.876 123.312 120.400 0.060 0.000 2.723 82 D HA -0.214 4.425 4.640 -0.001 0.000 0.236 82 D C 0.812 177.196 176.300 0.140 0.000 1.138 82 D CA 0.784 54.858 54.000 0.123 0.000 0.676 82 D CB -0.785 40.138 40.800 0.205 0.000 1.069 82 D HN 0.452 nan 8.370 nan 0.000 0.430 83 L N 1.153 122.363 121.223 -0.022 0.000 2.131 83 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 83 L C 2.212 178.910 176.870 -0.287 0.000 1.092 83 L CA 2.427 57.145 54.840 -0.202 0.000 0.759 83 L CB -0.228 41.743 42.059 -0.147 0.000 0.903 83 L HN 0.222 nan 8.230 nan 0.000 0.435 84 D N -1.129 119.180 120.400 -0.151 0.000 2.190 84 D HA -0.208 4.431 4.640 -0.001 0.000 0.200 84 D C 1.921 178.139 176.300 -0.137 0.000 0.992 84 D CA 1.761 55.695 54.000 -0.109 0.000 0.854 84 D CB -0.780 40.002 40.800 -0.030 0.000 0.936 84 D HN 0.324 nan 8.370 nan 0.000 0.462 85 V N 0.927 120.760 119.914 -0.134 0.000 2.343 85 V HA -0.237 3.882 4.120 -0.001 0.000 0.247 85 V C 2.703 178.641 176.094 -0.260 0.000 1.051 85 V CA 1.489 63.730 62.300 -0.100 0.000 1.036 85 V CB -0.749 31.130 31.823 0.095 0.000 0.654 85 V HN 0.165 nan 8.190 nan 0.000 0.451 86 L N -0.041 120.776 121.223 -0.676 0.000 2.017 86 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 86 L C 2.279 178.961 176.870 -0.314 0.000 1.073 86 L CA 1.964 56.401 54.840 -0.673 0.000 0.745 86 L CB -0.652 40.741 42.059 -1.110 0.000 0.894 86 L HN 0.147 nan 8.230 nan 0.000 0.432 87 I N 0.344 120.754 120.570 -0.266 0.000 2.194 87 I HA -0.300 3.869 4.170 -0.001 0.000 0.246 87 I C 2.689 178.735 176.117 -0.118 0.000 1.093 87 I CA 1.586 62.790 61.300 -0.160 0.000 1.355 87 I CB -2.101 35.822 38.000 -0.128 0.000 1.046 87 I HN 0.397 nan 8.210 nan 0.000 0.413 88 A N 0.538 123.292 122.820 -0.110 0.000 1.930 88 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 88 A C 2.352 179.903 177.584 -0.055 0.000 1.175 88 A CA 1.312 53.306 52.037 -0.070 0.000 0.627 88 A CB -0.380 18.590 19.000 -0.050 0.000 0.815 88 A HN 0.394 nan 8.150 nan 0.000 0.443 89 K N -0.353 120.012 120.400 -0.059 0.000 2.103 89 K HA 0.090 4.409 4.320 -0.001 0.000 0.204 89 K C 1.748 178.332 176.600 -0.026 0.000 1.052 89 K CA 1.028 57.298 56.287 -0.027 0.000 0.945 89 K CB -0.307 32.189 32.500 -0.007 0.000 0.722 89 K HN 0.443 nan 8.250 nan 0.000 0.443 90 L N 1.201 122.396 121.223 -0.047 0.000 2.201 90 L HA -0.133 4.207 4.340 -0.001 0.000 0.212 90 L C 2.150 178.997 176.870 -0.037 0.000 1.105 90 L CA 0.849 55.667 54.840 -0.037 0.000 0.775 90 L CB -0.453 41.575 42.059 -0.052 0.000 0.913 90 L HN 0.317 nan 8.230 nan 0.000 0.440 91 N N -0.180 118.491 118.700 -0.049 0.000 2.550 91 N HA -0.136 4.604 4.740 -0.001 0.000 0.186 91 N C 1.269 176.758 175.510 -0.035 0.000 1.110 91 N CA 0.407 53.428 53.050 -0.048 0.000 0.912 91 N CB 0.316 38.766 38.487 -0.062 0.000 0.968 91 N HN 0.403 nan 8.380 nan 0.000 0.448 92 Q N 0.173 119.958 119.800 -0.025 0.000 2.319 92 Q HA 0.216 4.555 4.340 -0.001 0.000 0.202 92 Q C -0.045 175.951 176.000 -0.007 0.000 0.896 92 Q CA 0.072 55.866 55.803 -0.015 0.000 0.942 92 Q CB 0.839 29.572 28.738 -0.009 0.000 1.083 92 Q HN 0.418 nan 8.270 nan 0.000 0.510 93 I N 2.234 122.799 120.570 -0.007 0.000 2.315 93 I HA 0.112 4.281 4.170 -0.001 0.000 0.291 93 I C -0.248 175.867 176.117 -0.003 0.000 1.006 93 I CA -0.750 60.551 61.300 0.002 0.000 1.265 93 I CB 1.001 39.007 38.000 0.011 0.000 1.387 93 I HN -0.249 nan 8.210 nan 0.000 0.475 94 D N 5.399 125.798 120.400 -0.000 0.000 2.458 94 D HA 0.244 4.884 4.640 -0.001 0.000 0.243 94 D C 1.135 177.433 176.300 -0.003 0.000 1.146 94 D CA 1.010 55.008 54.000 -0.004 0.000 0.877 94 D CB 1.290 42.089 40.800 -0.002 0.000 1.176 94 D HN 0.916 nan 8.370 nan 0.000 0.461 95 G N 1.888 110.681 108.800 -0.011 0.000 2.279 95 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.223 95 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.223 95 G C 0.305 175.191 174.900 -0.022 0.000 1.015 95 G CA -0.466 44.625 45.100 -0.014 0.000 0.621 95 G HN 0.483 nan 8.290 nan 0.000 0.506 96 I N 2.216 122.774 120.570 -0.020 0.000 2.379 96 I HA 0.265 4.434 4.170 -0.001 0.000 0.290 96 I C 1.198 177.293 176.117 -0.037 0.000 1.063 96 I CA 0.316 61.598 61.300 -0.029 0.000 1.351 96 I CB 0.784 38.769 38.000 -0.024 0.000 1.410 96 I HN 0.373 nan 8.210 nan 0.000 0.505 97 E N 3.388 123.561 120.200 -0.045 0.000 2.307 97 E HA 0.077 4.426 4.350 -0.001 0.000 0.195 97 E C -0.417 176.152 176.600 -0.051 0.000 0.975 97 E CA 0.386 56.757 56.400 -0.048 0.000 0.878 97 E CB 0.608 30.276 29.700 -0.053 0.000 0.845 97 E HN 0.580 nan 8.360 nan 0.000 0.488 98 D N 0.334 120.702 120.400 -0.053 0.000 2.964 98 D HA 0.353 4.992 4.640 -0.001 0.000 0.234 98 D C -0.846 175.423 176.300 -0.052 0.000 1.223 98 D CA -0.383 53.586 54.000 -0.053 0.000 0.889 98 D CB 2.445 43.213 40.800 -0.053 0.000 1.609 98 D HN -0.078 nan 8.370 nan 0.000 0.523 99 I N 1.110 121.649 120.570 -0.052 0.000 2.436 99 I HA 0.528 4.697 4.170 -0.001 0.000 0.289 99 I C 0.584 176.674 176.117 -0.045 0.000 1.010 99 I CA -0.519 60.750 61.300 -0.052 0.000 1.098 99 I CB 2.251 40.215 38.000 -0.059 0.000 1.266 99 I HN 0.282 nan 8.210 nan 0.000 0.434 100 G N 5.334 114.110 108.800 -0.040 0.000 2.498 100 G HA2 0.771 4.730 3.960 -0.001 0.000 0.312 100 G HA3 0.771 4.730 3.960 -0.001 0.000 0.312 100 G C -1.904 172.977 174.900 -0.032 0.000 1.230 100 G CA -0.588 44.493 45.100 -0.032 0.000 0.968 100 G HN 0.443 nan 8.290 nan 0.000 0.481 101 L N 0.492 121.700 121.223 -0.025 0.000 2.409 101 L HA 0.684 5.024 4.340 -0.001 0.000 0.272 101 L C -0.252 176.605 176.870 -0.023 0.000 0.980 101 L CA -0.282 54.542 54.840 -0.026 0.000 0.826 101 L CB 2.401 44.447 42.059 -0.021 0.000 1.268 101 L HN 0.469 nan 8.230 nan 0.000 0.407 102 T N 2.859 117.396 114.554 -0.028 0.000 2.749 102 T HA 0.590 4.939 4.350 -0.001 0.000 0.287 102 T C -0.329 174.347 174.700 -0.041 0.000 0.970 102 T CA -0.342 61.740 62.100 -0.029 0.000 0.980 102 T CB 1.093 69.944 68.868 -0.028 0.000 0.924 102 T HN 0.688 nan 8.240 nan 0.000 0.456 103 T N 1.432 115.961 114.554 -0.041 0.000 2.900 103 T HA 0.345 4.695 4.350 -0.001 0.000 0.303 103 T C 0.791 175.447 174.700 -0.073 0.000 1.142 103 T CA -0.836 61.226 62.100 -0.064 0.000 1.007 103 T CB 1.016 69.860 68.868 -0.040 0.000 1.156 103 T HN 0.527 nan 8.240 nan 0.000 0.490 104 N N 1.562 120.169 118.700 -0.155 0.000 2.515 104 N HA 0.191 4.930 4.740 -0.001 0.000 0.185 104 N C 1.532 177.007 175.510 -0.060 0.000 1.109 104 N CA 1.314 54.265 53.050 -0.165 0.000 0.903 104 N CB -0.297 37.827 38.487 -0.605 0.000 0.969 104 N HN 1.166 nan 8.380 nan 0.000 0.450 105 G N -0.227 108.543 108.800 -0.049 0.000 2.184 105 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.264 105 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.264 105 G C 0.674 175.598 174.900 0.039 0.000 0.975 105 G CA 0.513 45.625 45.100 0.020 0.000 0.642 105 G HN 0.414 nan 8.290 nan 0.000 0.536 106 L N 0.337 121.565 121.223 0.008 0.000 2.042 106 L HA 0.220 4.560 4.340 -0.001 0.000 0.210 106 L C 2.289 179.179 176.870 0.034 0.000 1.076 106 L CA 2.281 57.160 54.840 0.066 0.000 0.749 106 L CB -0.209 41.910 42.059 0.101 0.000 0.893 106 L HN 0.398 nan 8.230 nan 0.000 0.432 107 L N -1.016 120.219 121.223 0.021 0.000 2.653 107 L HA 0.031 4.370 4.340 -0.001 0.000 0.232 107 L C 1.826 178.710 176.870 0.023 0.000 1.169 107 L CA -0.241 54.608 54.840 0.015 0.000 0.951 107 L CB -0.266 41.853 42.059 0.099 0.000 1.181 107 L HN 0.291 nan 8.230 nan 0.000 0.460 108 L N -0.363 120.893 121.223 0.056 0.000 2.093 108 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 108 L C 2.481 179.427 176.870 0.127 0.000 1.085 108 L CA 1.405 56.322 54.840 0.129 0.000 0.755 108 L CB -0.296 41.867 42.059 0.174 0.000 0.904 108 L HN 0.294 nan 8.230 nan 0.000 0.435 109 K N 0.029 120.377 120.400 -0.086 0.000 2.097 109 K HA -0.221 4.099 4.320 -0.001 0.000 0.206 109 K C 2.163 178.575 176.600 -0.314 0.000 1.049 109 K CA 1.259 57.261 56.287 -0.475 0.000 0.933 109 K CB -0.039 32.159 32.500 -0.505 0.000 0.717 109 K HN 0.128 nan 8.250 nan 0.000 0.442 110 K N -0.081 120.162 120.400 -0.262 0.000 2.057 110 K HA -0.134 4.185 4.320 -0.001 0.000 0.206 110 K C 1.528 177.921 176.600 -0.345 0.000 1.050 110 K CA 1.321 57.375 56.287 -0.388 0.000 0.935 110 K CB 0.183 32.295 32.500 -0.648 0.000 0.715 110 K HN 0.240 nan 8.250 nan 0.000 0.439 111 H N -2.506 116.594 119.070 0.049 0.000 3.046 111 H HA 0.199 4.754 4.556 -0.001 0.000 0.262 111 H C 1.696 177.088 175.328 0.106 0.000 1.044 111 H CA 0.553 56.641 56.048 0.066 0.000 1.209 111 H CB 0.602 30.390 29.762 0.043 0.000 1.507 111 H HN 0.325 nan 8.280 nan 0.000 0.507 112 G N 1.204 110.160 108.800 0.260 0.000 2.442 112 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.219 112 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.219 112 G C 1.723 176.749 174.900 0.209 0.000 1.141 112 G CA 1.028 46.273 45.100 0.243 0.000 0.763 112 G HN 0.275 nan 8.290 nan 0.000 0.554 113 Q N 0.550 120.483 119.800 0.222 0.000 2.020 113 Q HA -0.008 4.331 4.340 -0.001 0.000 0.202 113 Q C 2.483 178.589 176.000 0.178 0.000 0.982 113 Q CA 1.779 57.682 55.803 0.166 0.000 0.838 113 Q CB -0.373 28.458 28.738 0.155 0.000 0.899 113 Q HN 0.463 nan 8.270 nan 0.000 0.423 114 K N -0.515 119.980 120.400 0.159 0.000 2.089 114 K HA -0.174 4.145 4.320 -0.001 0.000 0.210 114 K C 1.996 178.658 176.600 0.103 0.000 1.048 114 K CA 1.643 58.005 56.287 0.125 0.000 0.926 114 K CB -0.223 32.354 32.500 0.129 0.000 0.714 114 K HN 0.239 nan 8.250 nan 0.000 0.448 115 L N -0.992 120.301 121.223 0.118 0.000 2.095 115 L HA -0.151 4.188 4.340 -0.001 0.000 0.204 115 L C 2.313 179.224 176.870 0.069 0.000 1.080 115 L CA 0.961 55.841 54.840 0.068 0.000 0.759 115 L CB -0.455 41.644 42.059 0.067 0.000 0.914 115 L HN 0.210 nan 8.230 nan 0.000 0.439 116 Y N 1.256 121.559 120.300 0.006 0.000 2.145 116 Y HA -0.312 4.238 4.550 -0.001 0.000 0.286 116 Y C 2.293 178.188 175.900 -0.009 0.000 1.145 116 Y CA 1.836 59.930 58.100 -0.009 0.000 1.148 116 Y CB -0.099 38.350 38.460 -0.018 0.000 0.981 116 Y HN 0.209 nan 8.280 nan 0.000 0.507 117 D N 0.303 120.816 120.400 0.189 0.000 2.123 117 D HA -0.197 4.442 4.640 -0.001 0.000 0.196 117 D C 2.107 178.391 176.300 -0.027 0.000 0.992 117 D CA 1.565 55.623 54.000 0.096 0.000 0.833 117 D CB -0.552 40.313 40.800 0.108 0.000 0.954 117 D HN 0.493 nan 8.370 nan 0.000 0.455 118 A N -0.676 122.124 122.820 -0.033 0.000 2.206 118 A HA 0.351 4.670 4.320 -0.001 0.000 0.211 118 A C 1.766 179.289 177.584 -0.102 0.000 1.158 118 A CA 1.440 53.441 52.037 -0.059 0.000 0.761 118 A CB -0.021 18.948 19.000 -0.053 0.000 0.801 118 A HN 0.317 nan 8.150 nan 0.000 0.473 119 G N -1.959 106.742 108.800 -0.164 0.000 2.205 119 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.180 119 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.180 119 G C 0.054 174.838 174.900 -0.193 0.000 1.004 119 G CA -0.038 44.942 45.100 -0.200 0.000 0.670 119 G HN 0.397 nan 8.290 nan 0.000 0.496 120 L N 0.915 122.043 121.223 -0.158 0.000 2.410 120 L HA 0.476 4.816 4.340 -0.001 0.000 0.273 120 L C 1.186 177.989 176.870 -0.112 0.000 1.152 120 L CA -0.152 54.626 54.840 -0.103 0.000 0.855 120 L CB 0.638 42.672 42.059 -0.043 0.000 1.129 120 L HN 0.132 nan 8.230 nan 0.000 0.463 121 R N 3.778 124.236 120.500 -0.070 0.000 2.517 121 R HA 0.271 4.610 4.340 -0.001 0.000 0.265 121 R C -0.298 176.006 176.300 0.005 0.000 0.921 121 R CA 0.088 56.170 56.100 -0.030 0.000 1.054 121 R CB 0.669 30.934 30.300 -0.058 0.000 1.340 121 R HN 0.579 nan 8.270 nan 0.000 0.551 122 R N 1.127 121.623 120.500 -0.006 0.000 2.532 122 R HA 0.542 4.881 4.340 -0.001 0.000 0.297 122 R C -0.452 175.847 176.300 -0.002 0.000 0.984 122 R CA -0.502 55.596 56.100 -0.003 0.000 0.884 122 R CB 2.306 32.597 30.300 -0.015 0.000 1.182 122 R HN 0.009 nan 8.270 nan 0.000 0.442 123 I N -0.611 119.961 120.570 0.004 0.000 2.730 123 I HA 0.534 4.704 4.170 -0.001 0.000 0.298 123 I C -1.112 175.000 176.117 -0.008 0.000 1.089 123 I CA -1.092 60.209 61.300 0.001 0.000 1.041 123 I CB 2.670 40.680 38.000 0.015 0.000 1.235 123 I HN 0.320 nan 8.210 nan 0.000 0.423 124 N N 4.517 123.208 118.700 -0.015 0.000 2.443 124 N HA 0.408 5.147 4.740 -0.001 0.000 0.269 124 N C -1.010 174.482 175.510 -0.029 0.000 0.985 124 N CA -0.421 52.613 53.050 -0.027 0.000 0.921 124 N CB 2.681 41.154 38.487 -0.024 0.000 1.195 124 N HN 0.424 nan 8.380 nan 0.000 0.492 125 V N 1.760 121.649 119.914 -0.042 0.000 2.383 125 V HA 0.195 4.314 4.120 -0.001 0.000 0.275 125 V C 0.429 176.499 176.094 -0.039 0.000 1.036 125 V CA -0.516 61.766 62.300 -0.030 0.000 0.889 125 V CB 1.111 32.926 31.823 -0.014 0.000 0.985 125 V HN 0.549 nan 8.190 nan 0.000 0.459 126 S N 6.244 121.944 115.700 -0.001 0.000 2.448 126 S HA 0.540 5.009 4.470 -0.001 0.000 0.279 126 S C -0.447 174.209 174.600 0.094 0.000 1.195 126 S CA -0.218 58.008 58.200 0.043 0.000 1.051 126 S CB 0.444 63.691 63.200 0.078 0.000 0.948 126 S HN 0.519 nan 8.310 nan 0.000 0.493 127 L N 3.516 124.771 121.223 0.054 0.000 2.491 127 L HA 0.500 4.839 4.340 -0.001 0.000 0.267 127 L C -0.532 176.376 176.870 0.062 0.000 0.971 127 L CA -0.144 54.706 54.840 0.017 0.000 0.857 127 L CB 1.776 43.773 42.059 -0.102 0.000 1.226 127 L HN 0.376 nan 8.230 nan 0.000 0.408 128 D N 3.414 123.949 120.400 0.224 0.000 2.349 128 D HA 0.551 5.190 4.640 -0.001 0.000 0.214 128 D C 0.108 176.535 176.300 0.212 0.000 1.063 128 D CA 1.050 55.205 54.000 0.258 0.000 0.847 128 D CB 0.838 41.856 40.800 0.363 0.000 0.933 128 D HN 0.594 nan 8.370 nan 0.000 0.513 129 A N -0.396 122.490 122.820 0.110 0.000 2.601 129 A HA 0.520 4.839 4.320 -0.001 0.000 0.291 129 A C -0.408 177.116 177.584 -0.101 0.000 1.075 129 A CA -0.606 51.474 52.037 0.071 0.000 0.671 129 A CB 0.399 19.507 19.000 0.181 0.000 1.277 129 A HN 0.020 nan 8.150 nan 0.000 0.417 130 I N -0.564 119.971 120.570 -0.059 0.000 4.288 130 I HA 0.164 4.333 4.170 -0.001 0.000 0.331 130 I C 0.167 176.225 176.117 -0.097 0.000 1.322 130 I CA 0.188 61.401 61.300 -0.144 0.000 1.149 130 I CB 0.159 38.066 38.000 -0.155 0.000 1.112 130 I HN 0.828 nan 8.210 nan 0.000 0.403 131 D N 0.699 121.086 120.400 -0.021 0.000 2.348 131 D HA -0.033 4.606 4.640 -0.001 0.000 0.253 131 D C 0.907 177.238 176.300 0.052 0.000 1.161 131 D CA 0.112 54.116 54.000 0.007 0.000 0.876 131 D CB 0.937 41.749 40.800 0.020 0.000 1.160 131 D HN 0.047 nan 8.370 nan 0.000 0.459 132 D N 2.059 122.482 120.400 0.039 0.000 2.117 132 D HA -0.124 4.515 4.640 -0.001 0.000 0.197 132 D C 1.666 178.012 176.300 0.076 0.000 0.987 132 D CA 1.212 55.257 54.000 0.074 0.000 0.829 132 D CB -0.074 40.749 40.800 0.039 0.000 0.961 132 D HN 0.462 nan 8.370 nan 0.000 0.460 133 T N 1.239 115.817 114.554 0.041 0.000 2.737 133 T HA -0.112 4.238 4.350 -0.001 0.000 0.265 133 T C 1.939 176.653 174.700 0.022 0.000 1.038 133 T CA 0.480 62.591 62.100 0.019 0.000 1.144 133 T CB -0.351 68.522 68.868 0.008 0.000 0.866 133 T HN 0.025 nan 8.240 nan 0.000 0.434 134 L N 0.801 122.051 121.223 0.045 0.000 1.989 134 L HA -0.025 4.315 4.340 -0.001 0.000 0.211 134 L C 2.058 178.980 176.870 0.086 0.000 1.071 134 L CA 1.782 56.654 54.840 0.054 0.000 0.749 134 L CB -0.953 41.144 42.059 0.063 0.000 0.890 134 L HN 0.222 nan 8.230 nan 0.000 0.431 135 F N 0.283 120.214 119.950 -0.033 0.000 2.134 135 F HA -0.237 4.289 4.527 -0.001 0.000 0.299 135 F C 2.499 178.243 175.800 -0.095 0.000 1.097 135 F CA 1.943 59.916 58.000 -0.045 0.000 1.264 135 F CB -0.494 38.484 39.000 -0.036 0.000 1.001 135 F HN 0.270 nan 8.300 nan 0.000 0.479 136 Q N -0.333 119.369 119.800 -0.163 0.000 2.135 136 Q HA -0.213 4.126 4.340 -0.001 0.000 0.204 136 Q C 2.414 178.260 176.000 -0.257 0.000 0.981 136 Q CA 2.138 57.776 55.803 -0.275 0.000 0.856 136 Q CB -0.434 28.223 28.738 -0.134 0.000 0.902 136 Q HN 0.552 nan 8.270 nan 0.000 0.425 137 S N -0.269 115.340 115.700 -0.152 0.000 2.474 137 S HA -0.068 4.401 4.470 -0.001 0.000 0.235 137 S C 1.748 176.272 174.600 -0.127 0.000 0.997 137 S CA 0.614 58.747 58.200 -0.113 0.000 0.949 137 S CB -0.194 62.973 63.200 -0.056 0.000 0.766 137 S HN 0.287 nan 8.310 nan 0.000 0.517 138 I N 2.611 123.073 120.570 -0.181 0.000 2.429 138 I HA -0.049 4.121 4.170 -0.001 0.000 0.247 138 I C 2.364 178.317 176.117 -0.273 0.000 1.099 138 I CA 1.176 62.386 61.300 -0.150 0.000 1.422 138 I CB -0.409 37.559 38.000 -0.054 0.000 1.112 138 I HN 0.440 nan 8.210 nan 0.000 0.430 139 N N -0.083 118.283 118.700 -0.557 0.000 2.409 139 N HA -0.147 4.593 4.740 -0.001 0.000 0.179 139 N C 0.606 175.851 175.510 -0.441 0.000 1.032 139 N CA 0.584 53.238 53.050 -0.660 0.000 0.898 139 N CB -0.392 37.214 38.487 -1.469 0.000 0.971 139 N HN 0.160 nan 8.380 nan 0.000 0.441 140 N N -0.503 117.990 118.700 -0.346 0.000 2.713 140 N HA -0.178 4.561 4.740 -0.001 0.000 0.251 140 N C -0.551 174.849 175.510 -0.183 0.000 1.117 140 N CA 0.647 53.573 53.050 -0.206 0.000 0.770 140 N CB -0.581 37.830 38.487 -0.126 0.000 1.137 140 N HN 0.477 nan 8.380 nan 0.000 0.566 141 R N 0.357 120.695 120.500 -0.270 0.000 2.629 141 R HA 0.173 4.512 4.340 -0.001 0.000 0.408 141 R C 0.147 176.332 176.300 -0.192 0.000 1.057 141 R CA -0.338 55.649 56.100 -0.187 0.000 1.119 141 R CB -0.375 29.841 30.300 -0.140 0.000 1.403 141 R HN 0.275 nan 8.270 nan 0.000 0.576 142 N N 0.520 119.095 118.700 -0.208 0.000 2.725 142 N HA -0.175 4.564 4.740 -0.001 0.000 0.249 142 N C -0.650 174.777 175.510 -0.138 0.000 1.103 142 N CA 0.613 53.574 53.050 -0.148 0.000 0.707 142 N CB -0.528 37.910 38.487 -0.081 0.000 1.043 142 N HN 0.182 nan 8.380 nan 0.000 0.553 143 I N 0.740 121.164 120.570 -0.243 0.000 2.331 143 I HA 0.182 4.351 4.170 -0.001 0.000 0.292 143 I C 0.891 177.019 176.117 0.019 0.000 0.998 143 I CA -0.265 60.964 61.300 -0.119 0.000 1.267 143 I CB 1.205 39.103 38.000 -0.170 0.000 1.386 143 I HN 0.024 nan 8.210 nan 0.000 0.476 144 K N 3.891 124.365 120.400 0.122 0.000 2.185 144 K HA 0.417 4.736 4.320 -0.001 0.000 0.271 144 K C 0.957 177.716 176.600 0.265 0.000 1.013 144 K CA -0.366 56.029 56.287 0.181 0.000 0.943 144 K CB 1.396 33.944 32.500 0.080 0.000 0.998 144 K HN 0.688 nan 8.250 nan 0.000 0.468 145 A N 2.084 125.016 122.820 0.187 0.000 1.933 145 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 145 A C 2.044 179.547 177.584 -0.135 0.000 1.175 145 A CA 1.766 53.683 52.037 -0.200 0.000 0.628 145 A CB -0.675 18.146 19.000 -0.299 0.000 0.814 145 A HN 0.831 nan 8.150 nan 0.000 0.444 146 T N 0.093 114.612 114.554 -0.059 0.000 2.699 146 T HA -0.157 4.192 4.350 -0.001 0.000 0.268 146 T C 1.982 176.676 174.700 -0.010 0.000 1.036 146 T CA 2.073 64.143 62.100 -0.051 0.000 1.147 146 T CB -0.573 68.282 68.868 -0.022 0.000 0.862 146 T HN 0.599 nan 8.240 nan 0.000 0.446 147 T N 2.304 116.877 114.554 0.031 0.000 2.720 147 T HA -0.048 4.301 4.350 -0.001 0.000 0.268 147 T C 1.893 176.631 174.700 0.063 0.000 1.037 147 T CA 0.859 62.993 62.100 0.056 0.000 1.144 147 T CB -0.243 68.680 68.868 0.090 0.000 0.864 147 T HN 0.258 nan 8.240 nan 0.000 0.444 148 I N 1.092 121.696 120.570 0.057 0.000 2.353 148 I HA -0.022 4.147 4.170 -0.001 0.000 0.248 148 I C 2.334 178.482 176.117 0.051 0.000 1.119 148 I CA 1.045 62.382 61.300 0.062 0.000 1.417 148 I CB -1.353 36.657 38.000 0.017 0.000 1.078 148 I HN 0.283 nan 8.210 nan 0.000 0.421 149 L N 0.465 121.688 121.223 0.000 0.000 2.079 149 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 149 L C 2.460 179.388 176.870 0.097 0.000 1.081 149 L CA 1.411 56.270 54.840 0.032 0.000 0.752 149 L CB -0.640 41.346 42.059 -0.120 0.000 0.896 149 L HN 0.293 nan 8.230 nan 0.000 0.433 150 E N -0.490 119.752 120.200 0.071 0.000 2.150 150 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 150 E C 2.314 178.984 176.600 0.117 0.000 0.985 150 E CA 0.679 57.130 56.400 0.085 0.000 0.814 150 E CB 0.039 29.770 29.700 0.051 0.000 0.752 150 E HN 0.490 nan 8.360 nan 0.000 0.466 151 Q N 0.382 120.249 119.800 0.110 0.000 2.079 151 Q HA -0.115 4.224 4.340 -0.001 0.000 0.200 151 Q C 2.331 178.441 176.000 0.183 0.000 0.974 151 Q CA 0.962 56.849 55.803 0.140 0.000 0.840 151 Q CB -0.181 28.621 28.738 0.107 0.000 0.898 151 Q HN 0.392 nan 8.270 nan 0.000 0.430 152 I N 1.299 121.964 120.570 0.159 0.000 2.179 152 I HA -0.277 3.893 4.170 -0.001 0.000 0.242 152 I C 1.681 177.892 176.117 0.156 0.000 1.088 152 I CA 1.277 62.676 61.300 0.166 0.000 1.357 152 I CB -0.253 37.884 38.000 0.229 0.000 1.051 152 I HN 0.072 nan 8.210 nan 0.000 0.409 153 D N -0.155 120.342 120.400 0.160 0.000 2.144 153 D HA -0.229 4.410 4.640 -0.001 0.000 0.199 153 D C 1.899 178.263 176.300 0.107 0.000 0.984 153 D CA 1.193 55.266 54.000 0.122 0.000 0.834 153 D CB -0.341 40.527 40.800 0.114 0.000 0.955 153 D HN 0.365 nan 8.370 nan 0.000 0.465 154 Y N 1.547 121.866 120.300 0.031 0.000 2.145 154 Y HA -0.201 4.348 4.550 -0.001 0.000 0.286 154 Y C 2.217 178.121 175.900 0.007 0.000 1.145 154 Y CA 1.761 59.867 58.100 0.011 0.000 1.148 154 Y CB -0.453 38.012 38.460 0.008 0.000 0.981 154 Y HN -0.048 nan 8.280 nan 0.000 0.507 155 A N -0.111 122.694 122.820 -0.024 0.000 1.873 155 A HA -0.290 4.029 4.320 -0.001 0.000 0.218 155 A C 2.351 179.849 177.584 -0.142 0.000 1.193 155 A CA 3.130 55.111 52.037 -0.094 0.000 0.629 155 A CB -1.696 17.331 19.000 0.045 0.000 0.826 155 A HN 0.645 nan 8.150 nan 0.000 0.447 156 T N -3.211 111.304 114.554 -0.065 0.000 2.821 156 T HA -0.105 4.244 4.350 -0.001 0.000 0.267 156 T C 1.990 176.619 174.700 -0.119 0.000 1.046 156 T CA 1.800 63.868 62.100 -0.053 0.000 1.139 156 T CB -0.658 68.212 68.868 0.004 0.000 0.871 156 T HN 0.263 nan 8.240 nan 0.000 0.454 157 S N 2.009 117.611 115.700 -0.163 0.000 2.400 157 S HA -0.001 4.468 4.470 -0.001 0.000 0.232 157 S C 1.943 176.377 174.600 -0.277 0.000 1.025 157 S CA 1.488 59.575 58.200 -0.188 0.000 0.993 157 S CB -0.626 62.478 63.200 -0.159 0.000 0.808 157 S HN 0.827 nan 8.310 nan 0.000 0.478 158 I N -2.239 118.076 120.570 -0.426 0.000 3.578 158 I HA 0.390 4.560 4.170 -0.001 0.000 0.295 158 I C 1.166 176.964 176.117 -0.532 0.000 1.280 158 I CA 0.568 61.567 61.300 -0.501 0.000 1.347 158 I CB -0.216 37.411 38.000 -0.622 0.000 1.051 158 I HN 0.297 nan 8.210 nan 0.000 0.460 159 G N 1.806 110.437 108.800 -0.282 0.000 2.141 159 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.164 159 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.164 159 G C -0.191 174.766 174.900 0.096 0.000 1.009 159 G CA -0.343 44.699 45.100 -0.096 0.000 0.677 159 G HN 0.304 nan 8.290 nan 0.000 0.508 160 L N 0.882 122.127 121.223 0.037 0.000 2.350 160 L HA 0.395 4.735 4.340 -0.001 0.000 0.275 160 L C 0.713 177.610 176.870 0.043 0.000 1.099 160 L CA -0.812 54.079 54.840 0.084 0.000 0.808 160 L CB 1.140 43.235 42.059 0.060 0.000 1.149 160 L HN 0.227 nan 8.230 nan 0.000 0.442 161 N N 2.150 120.875 118.700 0.043 0.000 2.414 161 N HA 0.235 4.974 4.740 -0.001 0.000 0.256 161 N C -1.313 174.210 175.510 0.023 0.000 1.029 161 N CA -0.325 52.742 53.050 0.028 0.000 0.948 161 N CB 1.311 39.810 38.487 0.019 0.000 1.102 161 N HN 0.212 nan 8.380 nan 0.000 0.496 162 V N 4.194 124.123 119.914 0.026 0.000 2.417 162 V HA 0.373 4.492 4.120 -0.001 0.000 0.291 162 V C 0.033 176.125 176.094 -0.004 0.000 1.024 162 V CA -0.625 61.686 62.300 0.019 0.000 0.861 162 V CB 1.487 33.336 31.823 0.043 0.000 0.985 162 V HN 0.555 nan 8.190 nan 0.000 0.436 163 K N 3.033 123.414 120.400 -0.032 0.000 2.267 163 K HA 0.837 5.157 4.320 -0.001 0.000 0.246 163 K C -1.380 175.136 176.600 -0.140 0.000 0.954 163 K CA -0.812 55.431 56.287 -0.074 0.000 0.824 163 K CB 2.641 35.117 32.500 -0.040 0.000 1.167 163 K HN 0.409 nan 8.250 nan 0.000 0.431 164 V N 2.033 121.795 119.914 -0.253 0.000 2.604 164 V HA 0.343 4.462 4.120 -0.001 0.000 0.305 164 V C -0.708 175.210 176.094 -0.294 0.000 1.043 164 V CA -1.011 61.085 62.300 -0.339 0.000 0.888 164 V CB 1.810 33.207 31.823 -0.709 0.000 0.995 164 V HN 0.725 nan 8.190 nan 0.000 0.429 165 N N 2.421 120.997 118.700 -0.206 0.000 2.314 165 N HA 0.659 5.398 4.740 -0.001 0.000 0.294 165 N C -1.350 174.082 175.510 -0.131 0.000 1.029 165 N CA -0.287 52.669 53.050 -0.156 0.000 0.845 165 N CB 2.604 41.056 38.487 -0.058 0.000 1.321 165 N HN 0.388 nan 8.380 nan 0.000 0.481 166 V N 1.871 121.692 119.914 -0.156 0.000 2.483 166 V HA 0.311 4.430 4.120 -0.001 0.000 0.297 166 V C 0.043 176.197 176.094 0.101 0.000 1.027 166 V CA -0.880 61.405 62.300 -0.025 0.000 0.855 166 V CB 2.018 33.800 31.823 -0.069 0.000 0.995 166 V HN 0.305 nan 8.190 nan 0.000 0.424 167 V N 5.962 125.953 119.914 0.129 0.000 2.385 167 V HA 0.348 4.468 4.120 -0.001 0.000 0.269 167 V C 0.128 176.258 176.094 0.061 0.000 1.043 167 V CA -0.335 62.025 62.300 0.101 0.000 0.906 167 V CB 1.141 32.991 31.823 0.045 0.000 0.995 167 V HN 0.572 nan 8.190 nan 0.000 0.467 168 I N 5.361 125.985 120.570 0.089 0.000 2.325 168 I HA 0.341 4.510 4.170 -0.001 0.000 0.291 168 I C 0.319 176.401 176.117 -0.059 0.000 1.019 168 I CA 0.027 61.347 61.300 0.034 0.000 1.302 168 I CB 1.037 39.072 38.000 0.058 0.000 1.401 168 I HN 0.678 nan 8.210 nan 0.000 0.485 169 Q N 5.224 124.918 119.800 -0.177 0.000 2.333 169 Q HA 0.267 4.606 4.340 -0.001 0.000 0.265 169 Q C -0.132 175.775 176.000 -0.155 0.000 0.989 169 Q CA -0.721 54.897 55.803 -0.309 0.000 0.842 169 Q CB 2.425 30.825 28.738 -0.564 0.000 1.262 169 Q HN 0.374 nan 8.270 nan 0.000 0.451 170 K N 0.949 121.297 120.400 -0.086 0.000 2.484 170 K HA 0.037 4.356 4.320 -0.001 0.000 0.280 170 K C 0.788 177.358 176.600 -0.051 0.000 1.013 170 K CA 1.376 57.638 56.287 -0.041 0.000 1.029 170 K CB 0.039 32.542 32.500 0.005 0.000 0.902 170 K HN 0.881 nan 8.250 nan 0.000 0.481 171 G N 3.639 112.417 108.800 -0.038 0.000 2.268 171 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.240 171 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.240 171 G C 0.776 175.653 174.900 -0.038 0.000 1.010 171 G CA 0.398 45.480 45.100 -0.031 0.000 0.618 171 G HN 0.608 nan 8.290 nan 0.000 0.516 172 I N 0.600 121.135 120.570 -0.058 0.000 2.726 172 I HA 0.135 4.304 4.170 -0.001 0.000 0.243 172 I C 1.674 177.775 176.117 -0.027 0.000 1.082 172 I CA 1.370 62.638 61.300 -0.052 0.000 1.447 172 I CB -0.146 37.799 38.000 -0.092 0.000 1.250 172 I HN 0.350 nan 8.210 nan 0.000 0.453 173 N N 0.059 118.741 118.700 -0.030 0.000 2.377 173 N HA -0.045 4.694 4.740 -0.001 0.000 0.259 173 N C 0.421 175.927 175.510 -0.006 0.000 1.332 173 N CA -0.070 52.982 53.050 0.004 0.000 0.877 173 N CB -0.474 38.039 38.487 0.043 0.000 1.299 173 N HN 0.346 nan 8.380 nan 0.000 0.501 174 D N 0.698 121.079 120.400 -0.031 0.000 2.269 174 D HA -0.183 4.456 4.640 -0.001 0.000 0.208 174 D C 0.659 176.919 176.300 -0.066 0.000 0.963 174 D CA 0.595 54.563 54.000 -0.052 0.000 0.864 174 D CB -0.225 40.545 40.800 -0.051 0.000 0.936 174 D HN 0.371 nan 8.370 nan 0.000 0.505 175 D N 0.365 120.738 120.400 -0.045 0.000 2.378 175 D HA -0.157 4.482 4.640 -0.001 0.000 0.227 175 D C 1.418 177.692 176.300 -0.043 0.000 1.012 175 D CA 0.429 54.400 54.000 -0.049 0.000 0.905 175 D CB -0.138 40.645 40.800 -0.029 0.000 0.895 175 D HN 0.148 nan 8.370 nan 0.000 0.532 176 Q N -0.012 119.777 119.800 -0.018 0.000 2.402 176 Q HA 0.185 4.525 4.340 -0.001 0.000 0.206 176 Q C 2.406 178.427 176.000 0.036 0.000 0.919 176 Q CA -0.086 55.734 55.803 0.028 0.000 0.923 176 Q CB 0.336 29.123 28.738 0.082 0.000 1.048 176 Q HN 0.440 nan 8.270 nan 0.000 0.515 177 I N 0.730 121.242 120.570 -0.097 0.000 2.091 177 I HA -0.308 3.861 4.170 -0.001 0.000 0.239 177 I C 1.947 177.971 176.117 -0.154 0.000 1.061 177 I CA 1.116 62.223 61.300 -0.322 0.000 1.317 177 I CB -0.375 37.279 38.000 -0.578 0.000 1.031 177 I HN 0.133 nan 8.210 nan 0.000 0.401 178 I N 0.522 121.002 120.570 -0.151 0.000 2.142 178 I HA -0.154 4.015 4.170 -0.001 0.000 0.240 178 I C -0.012 176.153 176.117 0.079 0.000 1.078 178 I CA 1.873 63.136 61.300 -0.061 0.000 1.343 178 I CB -3.068 34.694 38.000 -0.397 0.000 1.046 178 I HN 0.122 nan 8.210 nan 0.000 0.405 179 P HA -0.174 nan 4.420 nan 0.000 0.216 179 P C 2.204 179.599 177.300 0.158 0.000 1.157 179 P CA 1.778 64.926 63.100 0.079 0.000 0.880 179 P CB -0.091 31.629 31.700 0.034 0.000 0.791 180 M N -2.054 117.675 119.600 0.214 0.000 2.156 180 M HA -0.092 4.387 4.480 -0.001 0.000 0.264 180 M C 2.191 178.757 176.300 0.442 0.000 1.067 180 M CA 1.480 57.000 55.300 0.366 0.000 1.131 180 M CB -0.850 32.010 32.600 0.433 0.000 1.368 180 M HN -0.096 nan 8.290 nan 0.000 0.416 181 L N 0.133 121.553 121.223 0.328 0.000 1.990 181 L HA -0.271 4.068 4.340 -0.001 0.000 0.213 181 L C 2.568 179.493 176.870 0.091 0.000 1.072 181 L CA 1.741 56.658 54.840 0.128 0.000 0.755 181 L CB -0.628 41.312 42.059 -0.199 0.000 0.889 181 L HN 0.322 nan 8.230 nan 0.000 0.432 182 E N -0.477 119.852 120.200 0.215 0.000 2.077 182 E HA -0.290 4.059 4.350 -0.001 0.000 0.193 182 E C 2.091 178.747 176.600 0.094 0.000 0.989 182 E CA 1.488 58.010 56.400 0.202 0.000 0.800 182 E CB -0.478 29.382 29.700 0.266 0.000 0.746 182 E HN 0.438 nan 8.360 nan 0.000 0.452 183 Y N -0.374 119.912 120.300 -0.025 0.000 2.145 183 Y HA -0.183 4.366 4.550 -0.001 0.000 0.286 183 Y C 1.673 177.418 175.900 -0.258 0.000 1.145 183 Y CA 2.191 60.168 58.100 -0.205 0.000 1.148 183 Y CB -0.339 37.884 38.460 -0.395 0.000 0.981 183 Y HN 0.108 nan 8.280 nan 0.000 0.507 184 F N 0.310 120.365 119.950 0.176 0.000 2.512 184 F HA -0.001 4.525 4.527 -0.001 0.000 0.296 184 F C 2.431 178.242 175.800 0.018 0.000 1.110 184 F CA 1.068 59.125 58.000 0.094 0.000 1.446 184 F CB -0.312 38.781 39.000 0.156 0.000 1.092 184 F HN -0.064 nan 8.300 nan 0.000 0.554 185 K N 0.743 121.224 120.400 0.135 0.000 2.103 185 K HA -0.264 4.056 4.320 -0.001 0.000 0.207 185 K C 1.957 178.544 176.600 -0.021 0.000 1.048 185 K CA 1.980 58.260 56.287 -0.012 0.000 0.930 185 K CB -0.405 31.933 32.500 -0.271 0.000 0.716 185 K HN 0.261 nan 8.250 nan 0.000 0.444 186 D N 0.315 120.686 120.400 -0.049 0.000 2.224 186 D HA -0.118 4.521 4.640 -0.001 0.000 0.205 186 D C 1.160 177.469 176.300 0.015 0.000 0.965 186 D CA 0.787 54.765 54.000 -0.036 0.000 0.852 186 D CB 0.292 41.006 40.800 -0.143 0.000 0.947 186 D HN 0.083 nan 8.370 nan 0.000 0.494 187 K N 0.189 120.562 120.400 -0.045 0.000 2.459 187 K HA -0.028 4.292 4.320 -0.001 0.000 0.193 187 K C 0.136 176.857 176.600 0.203 0.000 1.030 187 K CA 0.078 56.368 56.287 0.005 0.000 1.026 187 K CB -0.321 32.156 32.500 -0.038 0.000 0.809 187 K HN 0.436 nan 8.250 nan 0.000 0.504 188 H N -0.189 118.902 119.070 0.034 0.000 2.791 188 H HA -0.176 4.380 4.556 -0.001 0.000 0.302 188 H C -0.429 174.954 175.328 0.093 0.000 1.198 188 H CA 0.292 56.378 56.048 0.064 0.000 1.145 188 H CB -1.674 28.108 29.762 0.035 0.000 1.385 188 H HN 0.150 nan 8.280 nan 0.000 0.409 189 I N 1.422 122.131 120.570 0.232 0.000 2.377 189 I HA 0.087 4.256 4.170 -0.001 0.000 0.293 189 I C 0.829 177.022 176.117 0.127 0.000 0.987 189 I CA -0.286 61.128 61.300 0.190 0.000 1.185 189 I CB 1.861 40.038 38.000 0.295 0.000 1.341 189 I HN 0.186 nan 8.210 nan 0.000 0.455 190 E N 7.143 127.379 120.200 0.060 0.000 2.299 190 E HA 0.219 4.568 4.350 -0.001 0.000 0.272 190 E C -1.125 175.446 176.600 -0.048 0.000 1.043 190 E CA -0.215 56.217 56.400 0.054 0.000 0.895 190 E CB 1.041 30.772 29.700 0.053 0.000 1.011 190 E HN 0.493 nan 8.360 nan 0.000 0.432 191 I N 4.043 124.593 120.570 -0.035 0.000 2.493 191 I HA 0.406 4.575 4.170 -0.001 0.000 0.298 191 I C -0.916 175.082 176.117 -0.199 0.000 0.998 191 I CA -0.855 60.291 61.300 -0.257 0.000 1.137 191 I CB 0.990 38.748 38.000 -0.403 0.000 1.310 191 I HN 0.512 nan 8.210 nan 0.000 0.445 192 R N 5.857 126.153 120.500 -0.339 0.000 2.534 192 R HA 0.525 4.864 4.340 -0.001 0.000 0.301 192 R C -1.655 174.398 176.300 -0.412 0.000 0.961 192 R CA -0.254 55.708 56.100 -0.231 0.000 0.871 192 R CB 1.394 31.625 30.300 -0.116 0.000 1.170 192 R HN 0.375 nan 8.270 nan 0.000 0.446 193 F N 3.349 123.328 119.950 0.048 0.000 2.421 193 F HA 0.543 5.070 4.527 -0.001 0.000 0.337 193 F C 0.326 176.145 175.800 0.032 0.000 1.105 193 F CA -0.675 57.346 58.000 0.035 0.000 1.049 193 F CB 1.097 40.116 39.000 0.032 0.000 1.139 193 F HN 0.151 nan 8.300 nan 0.000 0.479 194 I N 2.088 122.781 120.570 0.205 0.000 2.436 194 I HA 0.245 4.414 4.170 -0.001 0.000 0.289 194 I C -0.432 175.757 176.117 0.120 0.000 1.010 194 I CA -0.863 60.516 61.300 0.132 0.000 1.098 194 I CB 1.860 39.923 38.000 0.105 0.000 1.266 194 I HN 0.573 nan 8.210 nan 0.000 0.434 195 E N 4.331 124.576 120.200 0.076 0.000 2.414 195 E HA 0.027 4.376 4.350 -0.001 0.000 0.263 195 E C -0.763 175.849 176.600 0.020 0.000 1.000 195 E CA -0.117 56.302 56.400 0.032 0.000 0.914 195 E CB 0.792 30.463 29.700 -0.048 0.000 0.948 195 E HN 0.288 nan 8.360 nan 0.000 0.444 196 F N 4.016 123.892 119.950 -0.124 0.000 2.504 196 F HA 0.099 4.625 4.527 -0.001 0.000 0.369 196 F C -0.144 175.544 175.800 -0.186 0.000 1.082 196 F CA -0.122 57.786 58.000 -0.153 0.000 1.216 196 F CB 0.241 39.147 39.000 -0.157 0.000 1.108 196 F HN 0.324 nan 8.300 nan 0.000 0.554 197 M N 6.057 125.234 119.600 -0.704 0.000 2.113 197 M HA 0.240 4.719 4.480 -0.001 0.000 0.352 197 M C -1.161 174.725 176.300 -0.691 0.000 1.170 197 M CA -0.235 54.717 55.300 -0.581 0.000 1.053 197 M CB 1.028 33.509 32.600 -0.197 0.000 1.601 197 M HN 0.504 nan 8.290 nan 0.000 0.459 198 D N 2.837 123.033 120.400 -0.340 0.000 2.764 198 D HA 0.363 5.002 4.640 -0.001 0.000 0.227 198 D C -1.641 174.693 176.300 0.058 0.000 1.347 198 D CA -0.267 53.605 54.000 -0.214 0.000 0.953 198 D CB 1.929 42.583 40.800 -0.243 0.000 1.476 198 D HN 0.267 nan 8.370 nan 0.000 0.585 199 V N 3.476 123.417 119.914 0.045 0.000 2.407 199 V HA 0.727 4.846 4.120 -0.001 0.000 0.278 199 V C 1.424 177.504 176.094 -0.024 0.000 1.037 199 V CA -0.177 62.099 62.300 -0.039 0.000 0.900 199 V CB 1.246 33.010 31.823 -0.099 0.000 0.983 199 V HN 0.609 nan 8.190 nan 0.000 0.459 200 G N 3.007 111.782 108.800 -0.041 0.000 2.508 200 G HA2 0.113 4.072 3.960 -0.001 0.000 0.278 200 G HA3 0.113 4.072 3.960 -0.001 0.000 0.278 200 G C 0.747 175.632 174.900 -0.025 0.000 1.389 200 G CA -0.418 44.675 45.100 -0.010 0.000 1.050 200 G HN 0.627 nan 8.290 nan 0.000 0.522 201 N N 0.353 119.048 118.700 -0.008 0.000 2.381 201 N HA -0.070 4.669 4.740 -0.001 0.000 0.182 201 N C 1.529 177.021 175.510 -0.030 0.000 1.025 201 N CA 1.472 54.515 53.050 -0.012 0.000 0.888 201 N CB -0.017 38.471 38.487 0.002 0.000 0.965 201 N HN 0.615 nan 8.380 nan 0.000 0.438 202 D N -0.399 119.977 120.400 -0.040 0.000 2.301 202 D HA -0.041 4.598 4.640 -0.001 0.000 0.206 202 D C -0.304 175.952 176.300 -0.074 0.000 0.979 202 D CA 0.307 54.280 54.000 -0.045 0.000 0.874 202 D CB -0.486 40.298 40.800 -0.027 0.000 0.968 202 D HN 0.353 nan 8.370 nan 0.000 0.510 203 N N -0.097 118.532 118.700 -0.117 0.000 2.750 203 N HA 0.455 5.195 4.740 -0.001 0.000 0.253 203 N C 0.114 175.466 175.510 -0.263 0.000 1.408 203 N CA -0.709 52.252 53.050 -0.148 0.000 0.780 203 N CB 1.517 39.925 38.487 -0.131 0.000 1.191 203 N HN 0.077 nan 8.380 nan 0.000 0.511 204 G N -0.091 108.562 108.800 -0.245 0.000 2.582 204 G HA2 0.320 4.279 3.960 -0.001 0.000 0.232 204 G HA3 0.320 4.279 3.960 -0.001 0.000 0.232 204 G C -0.743 173.926 174.900 -0.385 0.000 1.458 204 G CA -1.008 43.854 45.100 -0.395 0.000 1.062 204 G HN 0.397 nan 8.290 nan 0.000 0.566 205 W N -0.359 120.806 121.300 -0.224 0.000 2.190 205 W HA 0.341 5.000 4.660 -0.001 0.000 0.330 205 W C -0.087 176.222 176.519 -0.349 0.000 1.299 205 W CA -0.473 56.633 57.345 -0.397 0.000 1.215 205 W CB 0.746 29.774 29.460 -0.721 0.000 1.147 205 W HN 0.213 nan 8.180 nan 0.000 0.563 206 D N 2.643 123.027 120.400 -0.027 0.000 2.347 206 D HA 0.112 4.751 4.640 -0.001 0.000 0.235 206 D C -0.218 176.036 176.300 -0.076 0.000 1.149 206 D CA -0.256 53.745 54.000 0.003 0.000 0.850 206 D CB 0.332 41.162 40.800 0.050 0.000 1.061 206 D HN 0.251 nan 8.370 nan 0.000 0.487 207 F N 1.450 121.470 119.950 0.117 0.000 2.732 207 F HA -0.010 4.516 4.527 -0.001 0.000 0.303 207 F C 2.433 178.281 175.800 0.080 0.000 1.110 207 F CA -0.096 57.956 58.000 0.086 0.000 1.355 207 F CB 0.301 39.338 39.000 0.062 0.000 1.081 207 F HN 0.359 nan 8.300 nan 0.000 0.565 208 S N -0.084 115.747 115.700 0.219 0.000 2.406 208 S HA -0.125 4.344 4.470 -0.001 0.000 0.228 208 S C 1.603 176.283 174.600 0.134 0.000 1.020 208 S CA 0.862 59.158 58.200 0.159 0.000 0.965 208 S CB -0.189 63.085 63.200 0.123 0.000 0.798 208 S HN 0.355 nan 8.310 nan 0.000 0.488 209 K N 0.869 121.367 120.400 0.162 0.000 2.399 209 K HA 0.350 4.669 4.320 -0.001 0.000 0.204 209 K C -0.850 175.836 176.600 0.143 0.000 1.023 209 K CA -0.110 56.243 56.287 0.109 0.000 1.127 209 K CB 1.027 33.555 32.500 0.047 0.000 0.856 209 K HN 0.211 nan 8.250 nan 0.000 0.514 210 V N 2.235 122.264 119.914 0.191 0.000 2.432 210 V HA 0.139 4.258 4.120 -0.001 0.000 0.275 210 V C 0.038 176.213 176.094 0.136 0.000 1.043 210 V CA -0.654 61.755 62.300 0.182 0.000 0.925 210 V CB 1.575 33.520 31.823 0.203 0.000 0.985 210 V HN -0.142 nan 8.190 nan 0.000 0.466 211 V N 5.017 124.981 119.914 0.084 0.000 2.370 211 V HA 0.351 4.470 4.120 -0.001 0.000 0.279 211 V C 0.679 176.807 176.094 0.055 0.000 1.029 211 V CA -0.462 61.867 62.300 0.049 0.000 0.870 211 V CB 1.631 33.457 31.823 0.004 0.000 0.984 211 V HN 1.035 nan 8.190 nan 0.000 0.451 212 T N 1.574 116.162 114.554 0.056 0.000 2.868 212 T HA 0.202 4.552 4.350 -0.001 0.000 0.292 212 T C 1.230 175.948 174.700 0.030 0.000 1.028 212 T CA -0.499 61.633 62.100 0.053 0.000 1.059 212 T CB 1.061 69.958 68.868 0.047 0.000 0.991 212 T HN 0.560 nan 8.240 nan 0.000 0.531 213 K N 1.141 121.565 120.400 0.041 0.000 2.127 213 K HA -0.277 4.042 4.320 -0.001 0.000 0.212 213 K C 1.404 178.019 176.600 0.025 0.000 1.050 213 K CA 2.617 58.933 56.287 0.047 0.000 0.929 213 K CB -0.816 31.724 32.500 0.066 0.000 0.715 213 K HN 0.805 nan 8.250 nan 0.000 0.457 214 D N -0.158 120.253 120.400 0.018 0.000 2.149 214 D HA -0.074 4.565 4.640 -0.001 0.000 0.201 214 D C 1.857 178.151 176.300 -0.011 0.000 0.972 214 D CA 1.111 55.114 54.000 0.004 0.000 0.835 214 D CB 0.162 40.964 40.800 0.003 0.000 0.966 214 D HN 0.410 nan 8.370 nan 0.000 0.476 215 E N -0.157 120.035 120.200 -0.012 0.000 2.072 215 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 215 E C 2.053 178.633 176.600 -0.034 0.000 0.985 215 E CA 0.636 57.025 56.400 -0.019 0.000 0.801 215 E CB -0.011 29.681 29.700 -0.013 0.000 0.750 215 E HN 0.307 nan 8.360 nan 0.000 0.452 216 M N 0.318 119.891 119.600 -0.045 0.000 2.082 216 M HA -0.198 4.281 4.480 -0.001 0.000 0.258 216 M C 2.419 178.665 176.300 -0.090 0.000 1.069 216 M CA 1.190 56.434 55.300 -0.092 0.000 1.102 216 M CB -0.256 32.285 32.600 -0.097 0.000 1.336 216 M HN 0.153 nan 8.290 nan 0.000 0.404 217 L N -0.059 121.124 121.223 -0.067 0.000 2.141 217 L HA -0.102 4.237 4.340 -0.001 0.000 0.209 217 L C 2.245 179.085 176.870 -0.049 0.000 1.094 217 L CA 1.745 56.531 54.840 -0.090 0.000 0.763 217 L CB -0.658 41.329 42.059 -0.121 0.000 0.908 217 L HN 0.204 nan 8.230 nan 0.000 0.437 218 T N -0.611 113.927 114.554 -0.027 0.000 2.746 218 T HA -0.219 4.130 4.350 -0.001 0.000 0.267 218 T C 1.904 176.614 174.700 0.017 0.000 1.039 218 T CA 1.984 64.080 62.100 -0.006 0.000 1.142 218 T CB -0.206 68.658 68.868 -0.007 0.000 0.866 218 T HN 0.294 nan 8.240 nan 0.000 0.444 219 M N 0.299 119.906 119.600 0.012 0.000 2.065 219 M HA -0.073 4.407 4.480 -0.001 0.000 0.259 219 M C 2.243 178.630 176.300 0.145 0.000 1.071 219 M CA 1.834 57.169 55.300 0.057 0.000 1.109 219 M CB -0.578 32.008 32.600 -0.023 0.000 1.313 219 M HN 0.205 nan 8.290 nan 0.000 0.408 220 I N -0.006 120.601 120.570 0.062 0.000 2.145 220 I HA -0.340 3.829 4.170 -0.001 0.000 0.244 220 I C 2.334 178.596 176.117 0.243 0.000 1.075 220 I CA 1.429 62.820 61.300 0.152 0.000 1.332 220 I CB -0.668 37.331 38.000 -0.002 0.000 1.033 220 I HN 0.334 nan 8.210 nan 0.000 0.410 221 E N 0.599 120.876 120.200 0.128 0.000 2.209 221 E HA -0.262 4.088 4.350 -0.001 0.000 0.196 221 E C 2.111 178.755 176.600 0.074 0.000 0.993 221 E CA 1.185 57.648 56.400 0.104 0.000 0.819 221 E CB -0.263 29.465 29.700 0.046 0.000 0.745 221 E HN 0.674 nan 8.360 nan 0.000 0.477 222 Q N -0.681 119.151 119.800 0.053 0.000 2.311 222 Q HA -0.061 4.278 4.340 -0.001 0.000 0.203 222 Q C 1.616 177.445 176.000 -0.286 0.000 0.954 222 Q CA 0.692 56.433 55.803 -0.103 0.000 0.885 222 Q CB 0.154 28.804 28.738 -0.145 0.000 0.963 222 Q HN 0.515 nan 8.270 nan 0.000 0.471 223 H N -2.045 116.968 119.070 -0.096 0.000 2.681 223 H HA 0.195 4.750 4.556 -0.001 0.000 0.268 223 H C -0.075 174.971 175.328 -0.469 0.000 0.967 223 H CA 0.304 56.158 56.048 -0.324 0.000 1.233 223 H CB 0.808 30.290 29.762 -0.466 0.000 1.445 223 H HN 0.026 nan 8.280 nan 0.000 0.494 224 F N 0.788 120.829 119.950 0.152 0.000 2.588 224 F HA 0.314 4.841 4.527 -0.001 0.000 0.314 224 F C 0.110 175.989 175.800 0.131 0.000 1.069 224 F CA -1.008 57.085 58.000 0.155 0.000 0.931 224 F CB 2.410 41.545 39.000 0.224 0.000 1.260 224 F HN -0.249 nan 8.300 nan 0.000 0.465 225 E N 3.467 123.882 120.200 0.359 0.000 2.092 225 E HA 0.466 4.815 4.350 -0.001 0.000 0.271 225 E C -1.030 175.714 176.600 0.240 0.000 0.919 225 E CA -0.296 56.243 56.400 0.231 0.000 0.760 225 E CB 1.839 31.634 29.700 0.157 0.000 1.106 225 E HN 0.621 nan 8.360 nan 0.000 0.408 226 I N -0.605 120.081 120.570 0.193 0.000 2.828 226 I HA 0.568 4.737 4.170 -0.001 0.000 0.302 226 I C -0.672 175.528 176.117 0.138 0.000 1.101 226 I CA -0.894 60.508 61.300 0.171 0.000 1.031 226 I CB 2.702 40.816 38.000 0.191 0.000 1.231 226 I HN -0.018 nan 8.210 nan 0.000 0.427 227 D N 4.557 125.026 120.400 0.116 0.000 2.362 227 D HA 0.411 5.050 4.640 -0.001 0.000 0.247 227 D C -2.658 173.696 176.300 0.091 0.000 1.050 227 D CA -0.966 53.091 54.000 0.095 0.000 0.839 227 D CB 2.485 43.312 40.800 0.044 0.000 1.283 227 D HN 0.389 nan 8.370 nan 0.000 0.477 228 P HA 0.031 nan 4.420 nan 0.000 0.268 228 P C -0.283 176.906 177.300 -0.186 0.000 1.204 228 P CA -0.248 62.763 63.100 -0.148 0.000 0.768 228 P CB 0.895 32.546 31.700 -0.082 0.000 0.842 229 V N 4.065 123.802 119.914 -0.295 0.000 2.394 229 V HA 0.155 4.274 4.120 -0.001 0.000 0.282 229 V C 0.844 176.827 176.094 -0.185 0.000 1.031 229 V CA -0.574 61.609 62.300 -0.195 0.000 0.881 229 V CB 0.818 32.530 31.823 -0.184 0.000 0.982 229 V HN 0.506 nan 8.190 nan 0.000 0.451 230 E N 5.247 125.369 120.200 -0.129 0.000 2.392 230 E HA 0.182 4.531 4.350 -0.001 0.000 0.264 230 E C -2.300 174.230 176.600 -0.117 0.000 1.024 230 E CA -1.325 55.010 56.400 -0.109 0.000 0.903 230 E CB 0.267 29.925 29.700 -0.070 0.000 0.963 230 E HN 0.502 nan 8.360 nan 0.000 0.432 231 P HA -0.002 nan 4.420 nan 0.000 0.268 231 P C -0.096 177.118 177.300 -0.143 0.000 1.205 231 P CA 0.048 63.048 63.100 -0.167 0.000 0.771 231 P CB 0.627 32.202 31.700 -0.207 0.000 0.858 232 K N 1.707 122.000 120.400 -0.179 0.000 2.147 232 K HA -0.079 4.241 4.320 -0.001 0.000 0.205 232 K C 0.319 176.977 176.600 0.097 0.000 1.049 232 K CA 1.422 57.685 56.287 -0.040 0.000 0.936 232 K CB -0.323 32.200 32.500 0.038 0.000 0.722 232 K HN 0.631 nan 8.250 nan 0.000 0.446 233 Y N -3.997 116.306 120.300 0.005 0.000 2.624 233 Y HA 0.339 4.889 4.550 -0.001 0.000 0.334 233 Y C -0.890 175.055 175.900 0.074 0.000 1.155 233 Y CA -2.319 55.810 58.100 0.048 0.000 1.046 233 Y CB 0.264 38.747 38.460 0.039 0.000 1.316 233 Y HN -0.191 nan 8.280 nan 0.000 0.457 234 F N 3.202 123.251 119.950 0.165 0.000 2.578 234 F HA 0.428 4.954 4.527 -0.001 0.000 0.381 234 F C 1.246 177.119 175.800 0.123 0.000 1.069 234 F CA 1.851 59.905 58.000 0.089 0.000 1.231 234 F CB 0.427 39.479 39.000 0.087 0.000 1.086 234 F HN 1.126 nan 8.300 nan 0.000 0.564 235 G N 3.746 112.112 108.800 -0.724 0.000 2.143 235 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.249 235 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.249 235 G C 0.192 174.928 174.900 -0.274 0.000 0.981 235 G CA 0.087 44.882 45.100 -0.509 0.000 0.665 235 G HN 0.824 nan 8.290 nan 0.000 0.528 236 E N 0.337 120.276 120.200 -0.436 0.000 2.415 236 E HA 0.328 4.677 4.350 -0.001 0.000 0.260 236 E C 1.885 178.261 176.600 -0.374 0.000 1.016 236 E CA 0.247 56.316 56.400 -0.551 0.000 0.924 236 E CB 0.825 30.012 29.700 -0.856 0.000 0.961 236 E HN 0.747 nan 8.360 nan 0.000 0.459 237 V N 2.977 122.676 119.914 -0.358 0.000 2.346 237 V HA 0.099 4.219 4.120 -0.001 0.000 0.244 237 V C 0.913 176.746 176.094 -0.434 0.000 1.037 237 V CA 0.929 62.913 62.300 -0.526 0.000 1.029 237 V CB -0.576 30.668 31.823 -0.965 0.000 0.663 237 V HN 0.623 nan 8.190 nan 0.000 0.454 238 A N 2.307 124.887 122.820 -0.399 0.000 2.492 238 A HA 0.328 4.648 4.320 -0.001 0.000 0.254 238 A C 0.408 177.639 177.584 -0.588 0.000 1.091 238 A CA -0.254 51.474 52.037 -0.515 0.000 0.768 238 A CB -0.154 18.420 19.000 -0.711 0.000 1.028 238 A HN 0.593 nan 8.150 nan 0.000 0.498 239 K N 3.154 123.275 120.400 -0.464 0.000 2.285 239 K HA 0.291 4.610 4.320 -0.001 0.000 0.286 239 K C -1.289 174.951 176.600 -0.600 0.000 1.072 239 K CA 0.199 56.237 56.287 -0.415 0.000 0.913 239 K CB 0.585 32.969 32.500 -0.193 0.000 1.067 239 K HN 0.635 nan 8.250 nan 0.000 0.479 240 Y N 1.685 121.691 120.300 -0.490 0.000 2.419 240 Y HA 0.342 4.891 4.550 -0.001 0.000 0.328 240 Y C -0.134 175.218 175.900 -0.914 0.000 1.162 240 Y CA -0.490 57.295 58.100 -0.526 0.000 1.174 240 Y CB 1.207 39.450 38.460 -0.361 0.000 1.228 240 Y HN 0.408 nan 8.280 nan 0.000 0.473 241 Y N 0.050 120.061 120.300 -0.481 0.000 2.588 241 Y HA 0.642 5.192 4.550 -0.001 0.000 0.343 241 Y C -0.753 174.790 175.900 -0.594 0.000 1.065 241 Y CA -1.543 56.199 58.100 -0.596 0.000 1.038 241 Y CB 2.148 40.073 38.460 -0.892 0.000 1.297 241 Y HN 0.489 nan 8.280 nan 0.000 0.467 242 R N 0.023 120.407 120.500 -0.192 0.000 2.744 242 R HA 0.549 4.889 4.340 -0.001 0.000 0.279 242 R C -1.584 174.676 176.300 -0.065 0.000 0.977 242 R CA -0.970 55.045 56.100 -0.143 0.000 0.906 242 R CB 1.264 31.523 30.300 -0.068 0.000 1.197 242 R HN 0.576 nan 8.270 nan 0.000 0.463 243 H N 2.064 121.207 119.070 0.121 0.000 2.764 243 H HA 0.086 4.641 4.556 -0.001 0.000 0.341 243 H C 0.179 175.560 175.328 0.088 0.000 1.072 243 H CA -0.032 56.090 56.048 0.124 0.000 1.444 243 H CB 1.406 31.220 29.762 0.087 0.000 1.458 243 H HN 0.569 nan 8.280 nan 0.000 0.572 244 K N 1.830 122.360 120.400 0.217 0.000 2.362 244 K HA -0.099 4.221 4.320 -0.001 0.000 0.200 244 K C 0.916 177.587 176.600 0.118 0.000 1.046 244 K CA 0.472 56.842 56.287 0.138 0.000 0.952 244 K CB 0.252 32.825 32.500 0.122 0.000 0.753 244 K HN 0.601 nan 8.250 nan 0.000 0.466 245 D N 0.960 121.444 120.400 0.141 0.000 2.182 245 D HA -0.241 4.398 4.640 -0.001 0.000 0.193 245 D C 1.412 177.756 176.300 0.073 0.000 0.999 245 D CA 1.400 55.459 54.000 0.098 0.000 0.850 245 D CB -0.003 40.847 40.800 0.084 0.000 0.994 245 D HN 0.313 nan 8.370 nan 0.000 0.450 246 N N -2.015 116.724 118.700 0.065 0.000 2.432 246 N HA -0.208 4.531 4.740 -0.001 0.000 0.210 246 N C 1.119 176.637 175.510 0.014 0.000 1.660 246 N CA 1.611 54.686 53.050 0.042 0.000 3.341 246 N CB -0.921 37.590 38.487 0.039 0.000 1.487 246 N HN 0.403 nan 8.380 nan 0.000 1.116 247 G N 1.206 110.040 108.800 0.056 0.000 2.162 247 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.260 247 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.260 247 G C 0.073 174.977 174.900 0.007 0.000 0.976 247 G CA 0.783 45.901 45.100 0.031 0.000 0.655 247 G HN 0.728 nan 8.290 nan 0.000 0.533 248 V N 0.995 120.922 119.914 0.021 0.000 2.585 248 V HA 0.273 4.392 4.120 -0.001 0.000 0.296 248 V C 0.897 177.066 176.094 0.125 0.000 1.035 248 V CA 0.404 62.723 62.300 0.031 0.000 1.084 248 V CB 1.501 33.308 31.823 -0.027 0.000 0.953 248 V HN 0.490 nan 8.190 nan 0.000 0.483 249 Q N 3.223 123.059 119.800 0.059 0.000 2.230 249 Q HA 0.626 4.965 4.340 -0.001 0.000 0.253 249 Q C -0.850 175.252 176.000 0.171 0.000 0.919 249 Q CA -0.428 55.386 55.803 0.017 0.000 0.908 249 Q CB 2.001 30.699 28.738 -0.067 0.000 1.245 249 Q HN 0.724 nan 8.270 nan 0.000 0.437 250 F N -1.333 118.670 119.950 0.088 0.000 2.640 250 F HA 0.936 5.462 4.527 -0.001 0.000 0.324 250 F C -0.332 175.596 175.800 0.214 0.000 1.077 250 F CA -1.020 57.059 58.000 0.131 0.000 0.965 250 F CB 1.220 40.279 39.000 0.098 0.000 1.351 250 F HN 0.469 nan 8.300 nan 0.000 0.487 251 G N 0.792 109.723 108.800 0.219 0.000 2.619 251 G HA2 0.673 4.632 3.960 -0.001 0.000 0.296 251 G HA3 0.673 4.632 3.960 -0.001 0.000 0.296 251 G C -2.283 172.672 174.900 0.093 0.000 1.334 251 G CA -1.132 43.877 45.100 -0.150 0.000 0.934 251 G HN 0.798 nan 8.290 nan 0.000 0.476 252 L N 1.313 122.550 121.223 0.024 0.000 2.356 252 L HA 0.529 4.868 4.340 -0.001 0.000 0.277 252 L C -0.392 176.481 176.870 0.005 0.000 0.996 252 L CA -0.742 54.175 54.840 0.128 0.000 0.822 252 L CB 2.105 44.296 42.059 0.219 0.000 1.256 252 L HN 0.288 nan 8.230 nan 0.000 0.413 253 I N 2.214 122.809 120.570 0.042 0.000 2.330 253 I HA 0.173 4.342 4.170 -0.001 0.000 0.289 253 I C 0.596 176.783 176.117 0.116 0.000 1.001 253 I CA -0.312 61.012 61.300 0.041 0.000 1.193 253 I CB 1.725 39.749 38.000 0.039 0.000 1.345 253 I HN 0.626 nan 8.210 nan 0.000 0.461 254 T N 0.328 114.978 114.554 0.160 0.000 3.843 254 T HA 0.065 4.414 4.350 -0.001 0.000 0.227 254 T C 1.308 176.081 174.700 0.121 0.000 1.043 254 T CA -0.503 61.673 62.100 0.127 0.000 1.012 254 T CB -0.401 68.540 68.868 0.120 0.000 1.279 254 T HN 0.690 nan 8.240 nan 0.000 0.730 255 S N 0.392 116.131 115.700 0.065 0.000 2.419 255 S HA -0.105 4.365 4.470 -0.001 0.000 0.235 255 S C 1.575 175.885 174.600 -0.484 0.000 1.019 255 S CA 0.804 58.915 58.200 -0.148 0.000 0.982 255 S CB -0.402 62.753 63.200 -0.074 0.000 0.789 255 S HN 0.505 nan 8.310 nan 0.000 0.490 256 V N 1.262 120.858 119.914 -0.530 0.000 2.996 256 V HA 0.057 4.176 4.120 -0.001 0.000 0.235 256 V C 2.563 178.392 176.094 -0.442 0.000 1.205 256 V CA 1.040 62.751 62.300 -0.982 0.000 1.225 256 V CB -0.007 31.069 31.823 -1.246 0.000 0.995 256 V HN 0.651 nan 8.190 nan 0.000 0.484 257 S N 0.174 115.789 115.700 -0.143 0.000 2.481 257 S HA -0.096 4.373 4.470 -0.001 0.000 0.231 257 S C 1.060 175.681 174.600 0.034 0.000 0.996 257 S CA 1.100 59.321 58.200 0.034 0.000 0.942 257 S CB -0.062 63.171 63.200 0.055 0.000 0.768 257 S HN 0.630 nan 8.310 nan 0.000 0.520 258 Q N 0.813 120.617 119.800 0.007 0.000 3.853 258 Q HA 0.388 4.727 4.340 -0.001 0.000 0.220 258 Q C -0.960 175.073 176.000 0.055 0.000 0.826 258 Q CA -0.058 55.777 55.803 0.052 0.000 0.821 258 Q CB 0.716 29.499 28.738 0.074 0.000 1.546 258 Q HN 0.234 nan 8.270 nan 0.000 0.410 259 S N 0.827 116.507 115.700 -0.033 0.000 2.573 259 S HA 0.308 4.777 4.470 -0.001 0.000 0.277 259 S C -0.101 174.442 174.600 -0.096 0.000 1.346 259 S CA -0.028 58.044 58.200 -0.213 0.000 1.034 259 S CB 0.177 63.323 63.200 -0.090 0.000 0.879 259 S HN 0.521 nan 8.310 nan 0.000 0.528 260 F N 0.024 120.002 119.950 0.047 0.000 2.790 260 F HA 0.400 4.926 4.527 -0.001 0.000 0.371 260 F C 0.888 176.721 175.800 0.055 0.000 1.293 260 F CA -1.048 56.972 58.000 0.033 0.000 1.205 260 F CB -1.345 37.660 39.000 0.008 0.000 1.047 260 F HN 0.416 nan 8.300 nan 0.000 0.510 261 C N -0.537 118.825 119.300 0.103 0.000 2.432 261 C HA -0.117 4.342 4.460 -0.001 0.000 0.282 261 C C 2.805 177.881 174.990 0.143 0.000 1.388 261 C CA 1.490 60.582 59.018 0.123 0.000 1.777 261 C CB -1.225 26.547 27.740 0.053 0.000 1.882 261 C HN 0.766 nan 8.230 nan 0.000 0.520 262 S N 0.797 116.578 115.700 0.135 0.000 2.419 262 S HA -0.138 4.331 4.470 -0.001 0.000 0.235 262 S C 1.801 176.492 174.600 0.152 0.000 1.019 262 S CA 1.950 60.226 58.200 0.126 0.000 0.982 262 S CB -0.270 62.998 63.200 0.112 0.000 0.789 262 S HN 0.904 nan 8.310 nan 0.000 0.490 263 T N -2.599 112.057 114.554 0.170 0.000 3.182 263 T HA 0.268 4.618 4.350 -0.001 0.000 0.277 263 T C 0.217 175.032 174.700 0.192 0.000 1.013 263 T CA -0.427 61.772 62.100 0.166 0.000 0.900 263 T CB -0.630 68.296 68.868 0.097 0.000 1.098 263 T HN 0.255 nan 8.240 nan 0.000 0.543 264 C N 4.256 123.688 119.300 0.220 0.000 2.555 264 C HA 0.539 4.998 4.460 -0.001 0.000 0.385 264 C C 1.738 176.900 174.990 0.286 0.000 1.296 264 C CA 0.264 59.428 59.018 0.244 0.000 1.757 264 C CB -0.889 26.998 27.740 0.246 0.000 2.445 264 C HN 0.700 nan 8.230 nan 0.000 0.571 265 T N 2.517 117.230 114.554 0.265 0.000 3.182 265 T HA 0.477 4.826 4.350 -0.001 0.000 0.277 265 T C 0.143 174.974 174.700 0.219 0.000 1.013 265 T CA 0.098 62.370 62.100 0.287 0.000 0.900 265 T CB 0.025 68.974 68.868 0.135 0.000 1.098 265 T HN 0.928 nan 8.240 nan 0.000 0.543 266 A N 1.006 124.006 122.820 0.299 0.000 2.317 266 A HA 0.922 5.241 4.320 -0.001 0.000 0.327 266 A C 0.249 178.003 177.584 0.284 0.000 1.178 266 A CA -0.728 51.410 52.037 0.168 0.000 0.817 266 A CB 0.841 19.907 19.000 0.111 0.000 1.189 266 A HN 0.735 nan 8.150 nan 0.000 0.489 267 A N 1.136 124.009 122.820 0.087 0.000 2.311 267 A HA 0.914 5.234 4.320 -0.001 0.000 0.334 267 A C 0.078 177.606 177.584 -0.093 0.000 1.139 267 A CA -0.025 52.059 52.037 0.078 0.000 0.830 267 A CB 1.234 20.257 19.000 0.037 0.000 1.234 267 A HN 2.281 nan 8.150 nan 0.000 0.483 268 A N 0.589 123.312 122.820 -0.162 0.000 2.435 268 A HA 0.724 5.044 4.320 -0.001 0.000 0.304 268 A C -1.229 176.334 177.584 -0.036 0.000 1.064 268 A CA -0.398 51.591 52.037 -0.080 0.000 0.727 268 A CB 1.166 20.145 19.000 -0.036 0.000 1.284 268 A HN 0.836 nan 8.150 nan 0.000 0.415 269 L N 2.480 123.734 121.223 0.051 0.000 2.325 269 L HA 0.422 4.761 4.340 -0.001 0.000 0.281 269 L C 0.800 177.760 176.870 0.150 0.000 1.004 269 L CA -0.491 54.430 54.840 0.135 0.000 0.823 269 L CB 2.019 44.166 42.059 0.147 0.000 1.236 269 L HN 1.040 nan 8.230 nan 0.000 0.415 270 S N 1.293 117.131 115.700 0.230 0.000 2.606 270 S HA 0.070 4.540 4.470 -0.001 0.000 0.257 270 S C 1.306 175.995 174.600 0.148 0.000 1.327 270 S CA -0.053 58.262 58.200 0.192 0.000 0.984 270 S CB 1.237 64.613 63.200 0.294 0.000 0.941 270 S HN 0.718 nan 8.310 nan 0.000 0.576 271 S N 0.519 116.293 115.700 0.124 0.000 2.399 271 S HA -0.154 4.315 4.470 -0.001 0.000 0.231 271 S C 1.056 175.727 174.600 0.118 0.000 1.022 271 S CA 1.002 59.271 58.200 0.114 0.000 0.983 271 S CB -0.907 62.359 63.200 0.110 0.000 0.803 271 S HN 0.915 nan 8.310 nan 0.000 0.480 272 D N 1.115 121.592 120.400 0.129 0.000 2.324 272 D HA 0.236 4.876 4.640 -0.001 0.000 0.235 272 D C 1.155 177.520 176.300 0.109 0.000 1.095 272 D CA 0.408 54.474 54.000 0.111 0.000 0.871 272 D CB -0.962 39.902 40.800 0.107 0.000 0.906 272 D HN 0.571 nan 8.370 nan 0.000 0.522 273 G N 0.561 109.439 108.800 0.132 0.000 2.272 273 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.280 273 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.280 273 G C -0.182 174.798 174.900 0.133 0.000 1.067 273 G CA 0.016 45.201 45.100 0.142 0.000 0.902 273 G HN 0.448 nan 8.290 nan 0.000 0.500 274 K N -0.861 119.614 120.400 0.126 0.000 2.156 274 K HA 0.616 4.935 4.320 -0.001 0.000 0.254 274 K C -0.254 176.315 176.600 -0.053 0.000 0.950 274 K CA -1.027 55.273 56.287 0.021 0.000 0.849 274 K CB 1.633 34.116 32.500 -0.028 0.000 1.100 274 K HN 0.163 nan 8.250 nan 0.000 0.434 275 F N 2.593 122.423 119.950 -0.199 0.000 2.396 275 F HA 0.320 4.847 4.527 -0.001 0.000 0.343 275 F C -1.111 174.382 175.800 -0.512 0.000 1.104 275 F CA -0.072 57.854 58.000 -0.123 0.000 1.161 275 F CB 0.467 39.547 39.000 0.133 0.000 1.146 275 F HN 0.376 nan 8.300 nan 0.000 0.522 276 Y N 2.869 122.648 120.300 -0.869 0.000 2.477 276 Y HA 0.408 4.957 4.550 -0.001 0.000 0.347 276 Y C 0.732 176.054 175.900 -0.963 0.000 0.981 276 Y CA -0.877 56.814 58.100 -0.683 0.000 1.033 276 Y CB 2.347 40.641 38.460 -0.276 0.000 1.245 276 Y HN 0.699 nan 8.280 nan 0.000 0.455 277 G N 0.243 108.837 108.800 -0.344 0.000 3.189 277 G HA2 0.211 4.170 3.960 -0.001 0.000 0.225 277 G HA3 0.211 4.170 3.960 -0.001 0.000 0.225 277 G C -0.519 174.382 174.900 0.002 0.000 1.159 277 G CA 0.174 45.201 45.100 -0.123 0.000 0.763 277 G HN 0.574 nan 8.290 nan 0.000 0.549 278 C N -0.238 119.078 119.300 0.027 0.000 2.985 278 C HA 0.427 4.886 4.460 -0.001 0.000 0.332 278 C C 1.511 176.502 174.990 0.001 0.000 1.164 278 C CA -0.857 58.207 59.018 0.077 0.000 1.347 278 C CB 0.507 28.326 27.740 0.131 0.000 1.764 278 C HN 0.231 nan 8.230 nan 0.000 0.489 279 L N 2.804 124.017 121.223 -0.016 0.000 2.450 279 L HA 0.062 4.402 4.340 -0.001 0.000 0.224 279 L C -0.073 176.449 176.870 -0.580 0.000 1.149 279 L CA 1.348 56.030 54.840 -0.263 0.000 0.816 279 L CB -0.418 41.471 42.059 -0.283 0.000 0.932 279 L HN 0.500 nan 8.230 nan 0.000 0.449 280 F N -0.403 119.385 119.950 -0.270 0.000 2.523 280 F HA 0.695 5.221 4.527 -0.001 0.000 0.329 280 F C 0.175 175.766 175.800 -0.347 0.000 1.061 280 F CA -0.918 56.812 58.000 -0.450 0.000 0.967 280 F CB 1.597 40.016 39.000 -0.968 0.000 1.218 280 F HN -0.290 nan 8.300 nan 0.000 0.480 281 A N 0.275 123.002 122.820 -0.155 0.000 2.372 281 A HA 0.429 4.749 4.320 -0.001 0.000 0.309 281 A C -0.170 177.369 177.584 -0.075 0.000 1.013 281 A CA -0.491 51.486 52.037 -0.100 0.000 0.978 281 A CB -0.257 18.583 19.000 -0.267 0.000 1.174 281 A HN 0.761 nan 8.150 nan 0.000 0.357 282 T N -0.403 114.164 114.554 0.022 0.000 3.037 282 T HA 0.368 4.718 4.350 -0.001 0.000 0.251 282 T C 0.784 175.524 174.700 0.067 0.000 1.079 282 T CA 1.055 63.177 62.100 0.037 0.000 1.067 282 T CB -0.472 68.430 68.868 0.057 0.000 0.948 282 T HN 1.721 nan 8.240 nan 0.000 0.496 283 V N -0.723 119.260 119.914 0.114 0.000 2.715 283 V HA 0.583 4.702 4.120 -0.001 0.000 0.310 283 V C -0.905 175.336 176.094 0.247 0.000 1.054 283 V CA -1.592 60.794 62.300 0.143 0.000 0.928 283 V CB 1.378 33.274 31.823 0.122 0.000 1.007 283 V HN -0.111 nan 8.190 nan 0.000 0.437 284 D N 2.464 122.986 120.400 0.204 0.000 2.525 284 D HA 0.375 5.014 4.640 -0.001 0.000 0.235 284 D C 0.585 176.984 176.300 0.165 0.000 1.137 284 D CA 1.435 55.571 54.000 0.226 0.000 0.868 284 D CB 1.165 42.039 40.800 0.123 0.000 1.180 284 D HN 1.052 nan 8.370 nan 0.000 0.465 285 G N 0.855 109.647 108.800 -0.015 0.000 2.531 285 G HA2 0.346 4.305 3.960 -0.001 0.000 0.313 285 G HA3 0.346 4.305 3.960 -0.001 0.000 0.313 285 G C -0.577 174.313 174.900 -0.017 0.000 1.238 285 G CA -0.771 44.206 45.100 -0.204 0.000 0.994 285 G HN 0.389 nan 8.290 nan 0.000 0.493 286 F N 0.741 120.673 119.950 -0.030 0.000 2.623 286 F HA 0.058 4.584 4.527 -0.001 0.000 0.383 286 F C 0.896 176.707 175.800 0.019 0.000 1.077 286 F CA -0.452 57.545 58.000 -0.004 0.000 1.268 286 F CB 0.611 39.597 39.000 -0.024 0.000 1.053 286 F HN 0.312 nan 8.300 nan 0.000 0.571 287 N N 5.982 124.207 118.700 -0.792 0.000 2.739 287 N HA 0.043 4.782 4.740 -0.001 0.000 0.266 287 N C 0.940 176.133 175.510 -0.528 0.000 1.168 287 N CA -0.002 52.743 53.050 -0.508 0.000 1.055 287 N CB 0.278 38.553 38.487 -0.354 0.000 1.393 287 N HN 0.581 nan 8.380 nan 0.000 0.514 288 V N 2.884 122.739 119.914 -0.098 0.000 2.324 288 V HA -0.276 3.844 4.120 -0.001 0.000 0.250 288 V C 2.462 178.674 176.094 0.196 0.000 1.060 288 V CA 1.749 64.196 62.300 0.244 0.000 1.042 288 V CB -0.413 31.678 31.823 0.446 0.000 0.650 288 V HN 0.623 nan 8.190 nan 0.000 0.450 289 K N 0.424 120.891 120.400 0.111 0.000 2.009 289 K HA -0.210 4.110 4.320 -0.001 0.000 0.210 289 K C 2.169 178.804 176.600 0.057 0.000 1.049 289 K CA 1.837 58.177 56.287 0.089 0.000 0.929 289 K CB -0.396 32.142 32.500 0.063 0.000 0.714 289 K HN 0.418 nan 8.250 nan 0.000 0.440 290 A N 0.337 123.165 122.820 0.013 0.000 1.969 290 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 290 A C 1.949 179.567 177.584 0.057 0.000 1.169 290 A CA 1.019 53.060 52.037 0.007 0.000 0.635 290 A CB -0.700 18.281 19.000 -0.031 0.000 0.810 290 A HN 0.505 nan 8.150 nan 0.000 0.445 291 F N 1.062 120.959 119.950 -0.088 0.000 2.075 291 F HA -0.171 4.356 4.527 -0.001 0.000 0.297 291 F C 2.063 177.862 175.800 -0.003 0.000 1.113 291 F CA 1.461 59.453 58.000 -0.014 0.000 1.218 291 F CB -0.177 38.877 39.000 0.090 0.000 0.984 291 F HN 0.138 nan 8.300 nan 0.000 0.472 292 I N 0.542 121.149 120.570 0.063 0.000 2.127 292 I HA -0.291 3.878 4.170 -0.001 0.000 0.241 292 I C 2.369 178.441 176.117 -0.076 0.000 1.075 292 I CA 1.578 62.854 61.300 -0.041 0.000 1.334 292 I CB -1.487 36.547 38.000 0.056 0.000 1.040 292 I HN 0.195 nan 8.210 nan 0.000 0.405 293 R N 0.930 121.413 120.500 -0.027 0.000 2.285 293 R HA -0.084 4.255 4.340 -0.001 0.000 0.213 293 R C 2.220 178.486 176.300 -0.057 0.000 1.068 293 R CA 1.315 57.395 56.100 -0.032 0.000 1.004 293 R CB -0.290 30.005 30.300 -0.009 0.000 0.873 293 R HN 0.511 nan 8.270 nan 0.000 0.467 294 S N -0.375 115.272 115.700 -0.089 0.000 2.527 294 S HA 0.079 4.548 4.470 -0.001 0.000 0.222 294 S C 0.887 175.411 174.600 -0.126 0.000 0.985 294 S CA 0.299 58.441 58.200 -0.096 0.000 0.921 294 S CB 0.431 63.573 63.200 -0.097 0.000 0.772 294 S HN 0.424 nan 8.310 nan 0.000 0.529 295 G N 0.405 109.111 108.800 -0.157 0.000 3.081 295 G HA2 0.110 4.069 3.960 -0.001 0.000 0.603 295 G HA3 0.110 4.069 3.960 -0.001 0.000 0.603 295 G C -0.625 174.142 174.900 -0.222 0.000 1.106 295 G CA -0.474 44.536 45.100 -0.151 0.000 1.001 295 G HN 1.531 nan 8.290 nan 0.000 0.445 296 V N -0.441 119.322 119.914 -0.252 0.000 3.007 296 V HA 0.968 5.087 4.120 -0.001 0.000 0.311 296 V C 0.650 176.633 176.094 -0.184 0.000 1.120 296 V CA -0.148 61.972 62.300 -0.300 0.000 0.980 296 V CB 1.652 33.130 31.823 -0.576 0.000 1.033 296 V HN 1.827 nan 8.190 nan 0.000 0.429 297 T N -1.315 113.153 114.554 -0.144 0.000 2.788 297 T HA 0.259 4.609 4.350 -0.001 0.000 0.287 297 T C 0.564 175.208 174.700 -0.094 0.000 1.007 297 T CA 0.281 62.324 62.100 -0.095 0.000 1.005 297 T CB 0.821 69.648 68.868 -0.069 0.000 1.012 297 T HN 0.724 nan 8.240 nan 0.000 0.530 298 D N 0.380 120.740 120.400 -0.066 0.000 2.178 298 D HA -0.060 4.579 4.640 -0.001 0.000 0.202 298 D C 2.087 178.346 176.300 -0.068 0.000 0.974 298 D CA 1.324 55.287 54.000 -0.062 0.000 0.841 298 D CB -0.106 40.674 40.800 -0.033 0.000 0.953 298 D HN 0.870 nan 8.370 nan 0.000 0.478 299 E N 1.010 121.178 120.200 -0.054 0.000 2.077 299 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 299 E C 1.831 178.401 176.600 -0.049 0.000 0.989 299 E CA 0.904 57.277 56.400 -0.045 0.000 0.800 299 E CB -0.364 29.317 29.700 -0.031 0.000 0.746 299 E HN 0.323 nan 8.360 nan 0.000 0.452 300 E N 0.595 120.767 120.200 -0.047 0.000 2.106 300 E HA -0.156 4.193 4.350 -0.001 0.000 0.192 300 E C 2.011 178.628 176.600 0.029 0.000 0.984 300 E CA 0.613 57.014 56.400 0.000 0.000 0.806 300 E CB -0.089 29.597 29.700 -0.023 0.000 0.750 300 E HN 0.098 nan 8.360 nan 0.000 0.458 301 L N 1.906 123.079 121.223 -0.082 0.000 1.970 301 L HA -0.226 4.114 4.340 -0.001 0.000 0.212 301 L C 2.268 178.829 176.870 -0.514 0.000 1.071 301 L CA 1.937 56.604 54.840 -0.289 0.000 0.751 301 L CB -0.463 41.394 42.059 -0.337 0.000 0.889 301 L HN -0.065 nan 8.230 nan 0.000 0.432 302 K N -0.985 119.251 120.400 -0.273 0.000 2.044 302 K HA -0.218 4.101 4.320 -0.001 0.000 0.210 302 K C 1.983 178.524 176.600 -0.098 0.000 1.049 302 K CA 1.685 57.887 56.287 -0.142 0.000 0.927 302 K CB -0.068 32.401 32.500 -0.051 0.000 0.713 302 K HN 0.344 nan 8.250 nan 0.000 0.443 303 E N 0.412 120.556 120.200 -0.093 0.000 2.072 303 E HA -0.218 4.131 4.350 -0.001 0.000 0.191 303 E C 2.057 178.584 176.600 -0.121 0.000 0.985 303 E CA 1.099 57.457 56.400 -0.070 0.000 0.801 303 E CB -0.107 29.566 29.700 -0.046 0.000 0.750 303 E HN 0.339 nan 8.360 nan 0.000 0.452 304 Q N 0.324 120.001 119.800 -0.204 0.000 2.084 304 Q HA -0.092 4.247 4.340 -0.001 0.000 0.202 304 Q C 1.971 177.815 176.000 -0.261 0.000 0.978 304 Q CA 1.428 57.011 55.803 -0.368 0.000 0.844 304 Q CB -0.524 27.829 28.738 -0.641 0.000 0.898 304 Q HN 0.324 nan 8.270 nan 0.000 0.426 305 F N 0.124 119.911 119.950 -0.271 0.000 2.134 305 F HA -0.189 4.337 4.527 -0.001 0.000 0.299 305 F C 2.386 178.115 175.800 -0.118 0.000 1.097 305 F CA 1.030 58.862 58.000 -0.280 0.000 1.264 305 F CB -0.091 38.615 39.000 -0.490 0.000 1.001 305 F HN 0.151 nan 8.300 nan 0.000 0.479 306 K N 0.757 121.225 120.400 0.114 0.000 2.026 306 K HA -0.188 4.131 4.320 -0.001 0.000 0.208 306 K C 2.222 178.863 176.600 0.069 0.000 1.048 306 K CA 1.229 57.581 56.287 0.109 0.000 0.929 306 K CB -0.294 32.242 32.500 0.059 0.000 0.713 306 K HN 0.175 nan 8.250 nan 0.000 0.439 307 A N 1.174 123.972 122.820 -0.036 0.000 1.908 307 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 307 A C 2.105 179.615 177.584 -0.123 0.000 1.181 307 A CA 1.399 53.381 52.037 -0.090 0.000 0.627 307 A CB -0.641 18.259 19.000 -0.168 0.000 0.818 307 A HN 0.317 nan 8.150 nan 0.000 0.445 308 L N -2.068 119.030 121.223 -0.209 0.000 2.083 308 L HA -0.194 4.145 4.340 -0.001 0.000 0.209 308 L C 2.629 179.432 176.870 -0.112 0.000 1.083 308 L CA 1.333 55.965 54.840 -0.347 0.000 0.752 308 L CB -0.438 41.121 42.059 -0.833 0.000 0.899 308 L HN 0.745 nan 8.230 nan 0.000 0.433 309 W N 0.962 122.200 121.300 -0.103 0.000 2.418 309 W HA -0.164 4.496 4.660 -0.001 0.000 0.292 309 W C 2.308 178.858 176.519 0.051 0.000 1.213 309 W CA 1.248 58.630 57.345 0.062 0.000 1.283 309 W CB -0.006 29.521 29.460 0.113 0.000 1.119 309 W HN 0.271 nan 8.180 nan 0.000 0.542 310 Q N 0.303 120.174 119.800 0.118 0.000 2.224 310 Q HA -0.177 4.162 4.340 -0.001 0.000 0.203 310 Q C 2.022 177.991 176.000 -0.051 0.000 0.970 310 Q CA 1.747 57.572 55.803 0.037 0.000 0.865 310 Q CB -0.339 28.437 28.738 0.063 0.000 0.922 310 Q HN 0.515 nan 8.270 nan 0.000 0.445 311 I N -2.253 118.275 120.570 -0.070 0.000 3.793 311 I HA 0.130 4.299 4.170 -0.001 0.000 0.315 311 I C 0.775 176.834 176.117 -0.096 0.000 1.275 311 I CA -0.349 60.908 61.300 -0.072 0.000 1.214 311 I CB 0.006 37.971 38.000 -0.059 0.000 1.018 311 I HN -0.095 nan 8.210 nan 0.000 0.439 312 R N 3.482 123.873 120.500 -0.181 0.000 2.449 312 R HA -0.007 4.332 4.340 -0.001 0.000 0.296 312 R C -0.461 175.711 176.300 -0.213 0.000 1.047 312 R CA 0.814 56.772 56.100 -0.236 0.000 1.018 312 R CB 0.407 30.370 30.300 -0.561 0.000 0.962 312 R HN 0.491 nan 8.270 nan 0.000 0.428 313 D N 1.196 121.525 120.400 -0.118 0.000 2.636 313 D HA 0.078 4.717 4.640 -0.001 0.000 0.270 313 D C -0.920 175.353 176.300 -0.045 0.000 1.430 313 D CA -0.545 53.406 54.000 -0.082 0.000 0.796 313 D CB 0.120 40.891 40.800 -0.049 0.000 1.117 313 D HN 0.378 nan 8.370 nan 0.000 0.480 314 D N 1.414 121.789 120.400 -0.041 0.000 2.443 314 D HA 0.275 4.914 4.640 -0.001 0.000 0.239 314 D C 0.828 177.145 176.300 0.028 0.000 1.136 314 D CA 0.296 54.306 54.000 0.018 0.000 0.879 314 D CB 0.592 41.418 40.800 0.043 0.000 1.195 314 D HN 0.316 nan 8.370 nan 0.000 0.443 315 R N 1.500 122.029 120.500 0.050 0.000 2.410 315 R HA 0.035 4.374 4.340 -0.001 0.000 0.288 315 R C 0.080 176.385 176.300 0.007 0.000 1.023 315 R CA -0.544 55.576 56.100 0.034 0.000 1.161 315 R CB -1.304 28.996 30.300 0.001 0.000 1.390 315 R HN 0.434 nan 8.270 nan 0.000 0.703 316 Y N 1.631 121.885 120.300 -0.076 0.000 2.062 316 Y HA -0.325 4.224 4.550 -0.001 0.000 0.276 316 Y C 1.969 177.713 175.900 -0.261 0.000 1.189 316 Y CA 2.732 60.732 58.100 -0.165 0.000 1.130 316 Y CB 0.014 38.378 38.460 -0.160 0.000 0.959 316 Y HN 0.317 nan 8.280 nan 0.000 0.499 317 S N -0.152 115.484 115.700 -0.107 0.000 2.368 317 S HA -0.161 4.309 4.470 -0.001 0.000 0.224 317 S C 1.476 176.015 174.600 -0.103 0.000 1.029 317 S CA 1.242 59.400 58.200 -0.070 0.000 0.988 317 S CB -0.344 62.864 63.200 0.013 0.000 0.838 317 S HN 0.549 nan 8.310 nan 0.000 0.462 318 D N 1.283 121.619 120.400 -0.106 0.000 2.144 318 D HA -0.070 4.570 4.640 -0.001 0.000 0.199 318 D C 1.949 178.147 176.300 -0.170 0.000 0.984 318 D CA 0.880 54.826 54.000 -0.090 0.000 0.834 318 D CB -0.283 40.488 40.800 -0.049 0.000 0.955 318 D HN 0.466 nan 8.370 nan 0.000 0.465 319 E N 0.056 120.104 120.200 -0.254 0.000 2.058 319 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 319 E C 2.093 178.419 176.600 -0.456 0.000 0.997 319 E CA 0.780 56.990 56.400 -0.317 0.000 0.801 319 E CB 0.192 29.677 29.700 -0.359 0.000 0.746 319 E HN 0.050 nan 8.360 nan 0.000 0.450 320 R N -0.002 120.058 120.500 -0.734 0.000 2.115 320 R HA -0.048 4.291 4.340 -0.001 0.000 0.230 320 R C 2.307 178.148 176.300 -0.766 0.000 1.111 320 R CA 1.115 56.584 56.100 -1.051 0.000 0.976 320 R CB -1.121 27.946 30.300 -2.056 0.000 0.870 320 R HN 0.203 nan 8.270 nan 0.000 0.445 321 T N 1.312 115.646 114.554 -0.366 0.000 2.708 321 T HA -0.081 4.268 4.350 -0.001 0.000 0.266 321 T C 1.906 176.568 174.700 -0.063 0.000 1.037 321 T CA 1.624 63.709 62.100 -0.025 0.000 1.146 321 T CB -0.249 68.691 68.868 0.120 0.000 0.865 321 T HN 0.361 nan 8.240 nan 0.000 0.435 322 A N 1.113 123.867 122.820 -0.109 0.000 1.933 322 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 322 A C 2.251 179.774 177.584 -0.101 0.000 1.175 322 A CA 1.980 53.966 52.037 -0.085 0.000 0.628 322 A CB -0.693 18.253 19.000 -0.090 0.000 0.814 322 A HN 0.444 nan 8.150 nan 0.000 0.444 323 Q N -0.320 119.377 119.800 -0.170 0.000 2.119 323 Q HA -0.095 4.244 4.340 -0.001 0.000 0.201 323 Q C 1.973 177.902 176.000 -0.119 0.000 0.972 323 Q CA 2.423 58.126 55.803 -0.167 0.000 0.847 323 Q CB -0.806 27.781 28.738 -0.251 0.000 0.903 323 Q HN 0.579 nan 8.270 nan 0.000 0.433 324 T N -0.238 114.249 114.554 -0.112 0.000 2.708 324 T HA -0.123 4.226 4.350 -0.001 0.000 0.266 324 T C 1.800 176.523 174.700 0.039 0.000 1.037 324 T CA 1.475 63.581 62.100 0.009 0.000 1.146 324 T CB -0.460 68.498 68.868 0.150 0.000 0.865 324 T HN 0.111 nan 8.240 nan 0.000 0.435 325 V N 1.784 121.712 119.914 0.024 0.000 2.332 325 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 325 V C 2.908 179.002 176.094 0.000 0.000 1.055 325 V CA 1.800 64.111 62.300 0.018 0.000 1.038 325 V CB -1.230 30.600 31.823 0.012 0.000 0.651 325 V HN 0.556 nan 8.190 nan 0.000 0.450 326 A N 0.248 123.057 122.820 -0.019 0.000 1.898 326 A HA -0.193 4.126 4.320 -0.001 0.000 0.216 326 A C 2.010 179.584 177.584 -0.017 0.000 1.181 326 A CA 1.778 53.801 52.037 -0.023 0.000 0.620 326 A CB -0.658 18.318 19.000 -0.039 0.000 0.819 326 A HN 0.579 nan 8.150 nan 0.000 0.442 327 N N 0.239 118.929 118.700 -0.018 0.000 2.364 327 N HA -0.098 4.641 4.740 -0.001 0.000 0.183 327 N C 0.768 176.283 175.510 0.009 0.000 1.022 327 N CA 0.669 53.715 53.050 -0.006 0.000 0.883 327 N CB -0.289 38.196 38.487 -0.004 0.000 0.965 327 N HN 0.355 nan 8.380 nan 0.000 0.438 328 R N 2.164 122.673 120.500 0.014 0.000 3.298 328 R HA 0.035 4.374 4.340 -0.001 0.000 0.249 328 R C 0.293 176.596 176.300 0.005 0.000 1.563 328 R CA -0.134 55.974 56.100 0.014 0.000 1.378 328 R CB -0.666 29.644 30.300 0.016 0.000 1.250 328 R HN 0.423 nan 8.270 nan 0.000 0.580 329 Q N 0.000 119.801 119.800 0.001 0.000 2.315 329 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 329 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 329 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 329 Q HN 0.000 nan 8.270 nan 0.000 0.481