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 1y4z_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIRSQVGMV LNLDKCIGCH TCSVTAKNVW TSREGVEYAW FNNVETKPGQ DATA SEQUENCE GFPTDWENQE KYKGGWIRKI NGKLQPRMGN RAMLLGKIFA NPHLPGIDDY DATA SEQUENCE YEPFDFDYQN LHTAPEGSKS QPIARPRSLI TGERMAKIEK GPNWEDDLGG DATA SEQUENCE EFDKLAKDKN FDNIQKAMYS QFENTFMMYL PRLCEHCLNP ACVATCPSGA DATA SEQUENCE IYKREEDGIV LIDQDKCRGW RMCITGCPYK KIYFNWKSGK SEKCIFCYPR DATA SEQUENCE IEAGQPTVCS ETCVGRIRYL GVLLYDADAI ERAASTENEK DLYQRQLDVF DATA SEQUENCE LDPNDPKVIE QAIKDGIPLS VIEAAQQSPV YKMAMEWKLA LPLHPEYRTL DATA SEQUENCE PMVWYVPPLS PIQSAADAGE LGSNGILPDV ESLRIPVQYL ANLLTAGDTK DATA SEQUENCE PVLRALKRML AMRHYKRAET VDGKVDTRAL EEVGLTEAQA QEMYRYLAIA DATA SEQUENCE NYEDRFVVPS SHRELAREAF PEKNGCGFTF GDGCHGSDTK FNLFNSRRID DATA SEQUENCE AIDVTSKTE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 K N 5.808 126.188 120.400 -0.033 0.000 2.613 2 K HA 0.575 4.895 4.320 0.000 0.000 0.248 2 K C -1.179 175.357 176.600 -0.107 0.000 0.959 2 K CA -0.830 55.423 56.287 -0.055 0.000 0.855 2 K CB 1.737 34.212 32.500 -0.040 0.000 1.143 2 K HN 0.562 nan 8.250 nan 0.000 0.437 3 I N 3.133 123.627 120.570 -0.127 0.000 2.474 3 I HA 0.330 4.500 4.170 0.000 0.000 0.287 3 I C 0.479 176.418 176.117 -0.297 0.000 1.048 3 I CA -0.214 60.966 61.300 -0.200 0.000 1.383 3 I CB 0.666 38.580 38.000 -0.143 0.000 1.412 3 I HN 0.519 nan 8.210 nan 0.000 0.531 4 R N 2.996 123.159 120.500 -0.562 0.000 2.867 4 R HA 0.679 5.019 4.340 0.000 0.000 0.268 4 R C -0.702 175.248 176.300 -0.584 0.000 1.014 4 R CA -0.691 55.056 56.100 -0.588 0.000 0.946 4 R CB 2.481 32.341 30.300 -0.733 0.000 1.208 4 R HN 0.786 nan 8.270 nan 0.000 0.477 5 S N 0.175 115.730 115.700 -0.241 0.000 2.599 5 S HA 0.597 5.067 4.470 0.000 0.000 0.294 5 S C -1.012 173.644 174.600 0.093 0.000 1.094 5 S CA -0.824 57.339 58.200 -0.062 0.000 0.931 5 S CB 2.525 65.692 63.200 -0.056 0.000 1.093 5 S HN 0.621 nan 8.310 nan 0.000 0.488 6 Q N 0.497 120.352 119.800 0.092 0.000 2.426 6 Q HA 0.531 4.871 4.340 0.000 0.000 0.278 6 Q C -2.191 173.781 176.000 -0.047 0.000 1.007 6 Q CA -0.873 54.949 55.803 0.032 0.000 0.850 6 Q CB 2.018 30.788 28.738 0.054 0.000 1.427 6 Q HN 0.674 nan 8.270 nan 0.000 0.391 7 V N 2.853 122.721 119.914 -0.076 0.000 2.408 7 V HA 0.566 4.686 4.120 0.000 0.000 0.267 7 V C 0.681 176.710 176.094 -0.109 0.000 1.047 7 V CA 0.333 62.619 62.300 -0.024 0.000 0.937 7 V CB 0.614 32.510 31.823 0.122 0.000 0.999 7 V HN 0.764 nan 8.190 nan 0.000 0.472 8 G N 4.208 112.951 108.800 -0.095 0.000 2.522 8 G HA2 0.678 4.638 3.960 0.000 0.000 0.304 8 G HA3 0.678 4.638 3.960 0.000 0.000 0.304 8 G C -0.770 174.156 174.900 0.042 0.000 1.210 8 G CA -0.672 44.354 45.100 -0.123 0.000 0.960 8 G HN 0.608 nan 8.290 nan 0.000 0.497 9 M N 0.512 120.153 119.600 0.069 0.000 2.457 9 M HA 0.606 5.086 4.480 0.000 0.000 0.300 9 M C -1.720 174.631 176.300 0.085 0.000 1.141 9 M CA -0.687 54.702 55.300 0.148 0.000 0.901 9 M CB 2.362 35.112 32.600 0.250 0.000 1.687 9 M HN 0.278 nan 8.290 nan 0.000 0.449 10 V N 5.119 125.106 119.914 0.123 0.000 2.540 10 V HA 0.535 4.655 4.120 0.000 0.000 0.302 10 V C -1.124 175.047 176.094 0.129 0.000 1.035 10 V CA -0.688 61.676 62.300 0.106 0.000 0.873 10 V CB 2.046 33.939 31.823 0.117 0.000 0.992 10 V HN 0.746 nan 8.190 nan 0.000 0.428 11 L N 4.268 125.475 121.223 -0.026 0.000 2.305 11 L HA 0.511 4.851 4.340 0.000 0.000 0.284 11 L C 0.169 177.136 176.870 0.161 0.000 1.013 11 L CA -0.204 54.666 54.840 0.050 0.000 0.819 11 L CB 1.456 43.468 42.059 -0.078 0.000 1.227 11 L HN 0.549 nan 8.230 nan 0.000 0.417 12 N N 3.444 122.283 118.700 0.231 0.000 2.482 12 N HA 0.181 4.921 4.740 0.000 0.000 0.242 12 N C 0.761 176.397 175.510 0.211 0.000 1.100 12 N CA 0.028 53.208 53.050 0.216 0.000 0.946 12 N CB 0.603 39.230 38.487 0.233 0.000 1.227 12 N HN 0.634 nan 8.380 nan 0.000 0.508 13 L N 1.497 122.860 121.223 0.232 0.000 2.265 13 L HA -0.125 4.215 4.340 0.000 0.000 0.215 13 L C 1.517 178.492 176.870 0.175 0.000 1.117 13 L CA 0.870 55.846 54.840 0.226 0.000 0.782 13 L CB -0.226 41.967 42.059 0.223 0.000 0.914 13 L HN 0.486 nan 8.230 nan 0.000 0.441 14 D N 0.499 120.985 120.400 0.145 0.000 2.178 14 D HA -0.183 4.457 4.640 0.000 0.000 0.201 14 D C 1.977 178.351 176.300 0.124 0.000 0.980 14 D CA 1.293 55.362 54.000 0.115 0.000 0.842 14 D CB 0.205 41.061 40.800 0.093 0.000 0.948 14 D HN 0.158 nan 8.370 nan 0.000 0.472 15 K N -0.825 119.658 120.400 0.138 0.000 2.367 15 K HA 0.139 4.459 4.320 0.000 0.000 0.194 15 K C 0.101 176.780 176.600 0.132 0.000 1.027 15 K CA -0.300 56.062 56.287 0.126 0.000 1.075 15 K CB 0.374 32.947 32.500 0.122 0.000 0.845 15 K HN 0.123 nan 8.250 nan 0.000 0.529 16 C N 2.402 121.800 119.300 0.164 0.000 2.633 16 C HA 0.102 4.562 4.460 0.000 0.000 0.415 16 C C 1.628 176.721 174.990 0.172 0.000 1.393 16 C CA -0.510 58.605 59.018 0.162 0.000 1.700 16 C CB -0.838 27.032 27.740 0.218 0.000 2.541 16 C HN 0.520 nan 8.230 nan 0.000 0.603 17 I N 3.789 124.390 120.570 0.052 0.000 3.904 17 I HA 0.342 4.512 4.170 0.000 0.000 0.333 17 I C 1.374 177.297 176.117 -0.323 0.000 1.361 17 I CA 0.415 61.714 61.300 -0.003 0.000 1.116 17 I CB -0.805 37.201 38.000 0.009 0.000 1.028 17 I HN 0.855 nan 8.210 nan 0.000 0.398 18 G N 2.576 111.004 108.800 -0.620 0.000 2.341 18 G HA2 -0.356 3.604 3.960 0.000 0.000 0.292 18 G HA3 -0.356 3.604 3.960 0.000 0.000 0.292 18 G C 0.829 175.451 174.900 -0.464 0.000 1.021 18 G CA 0.563 44.960 45.100 -1.171 0.000 0.905 18 G HN 0.857 nan 8.290 nan 0.000 0.508 19 C N -3.355 115.821 119.300 -0.205 0.000 2.533 19 C HA 0.356 4.816 4.460 0.000 0.000 0.272 19 C C 1.693 176.767 174.990 0.140 0.000 1.371 19 C CA 0.878 59.885 59.018 -0.018 0.000 1.758 19 C CB -0.686 27.041 27.740 -0.022 0.000 1.972 19 C HN 0.887 nan 8.230 nan 0.000 0.522 20 H N -0.230 118.796 119.070 -0.074 0.000 3.237 20 H HA -0.178 4.378 4.556 0.000 0.000 0.231 20 H C 1.348 176.685 175.328 0.015 0.000 1.148 20 H CA 1.238 57.270 56.048 -0.026 0.000 1.155 20 H CB -2.083 27.645 29.762 -0.058 0.000 1.210 20 H HN 0.600 nan 8.280 nan 0.000 0.317 21 T N 0.283 114.890 114.554 0.088 0.000 2.720 21 T HA -0.224 4.126 4.350 0.000 0.000 0.268 21 T C 2.390 177.135 174.700 0.075 0.000 1.037 21 T CA 1.930 64.073 62.100 0.071 0.000 1.144 21 T CB -0.633 68.260 68.868 0.041 0.000 0.864 21 T HN 0.773 nan 8.240 nan 0.000 0.444 22 C N 1.715 121.054 119.300 0.065 0.000 2.391 22 C HA -0.109 4.351 4.460 0.000 0.000 0.276 22 C C 2.935 177.996 174.990 0.119 0.000 1.217 22 C CA 0.800 59.862 59.018 0.072 0.000 1.766 22 C CB -1.644 26.133 27.740 0.062 0.000 2.046 22 C HN 0.406 nan 8.230 nan 0.000 0.475 23 S N 1.154 116.953 115.700 0.165 0.000 2.383 23 S HA -0.055 4.415 4.470 0.000 0.000 0.227 23 S C 1.942 176.730 174.600 0.312 0.000 1.026 23 S CA 1.500 59.873 58.200 0.289 0.000 0.981 23 S CB -0.339 63.075 63.200 0.358 0.000 0.818 23 S HN 0.620 nan 8.310 nan 0.000 0.472 24 V N 2.326 122.379 119.914 0.232 0.000 2.407 24 V HA -0.141 3.979 4.120 0.000 0.000 0.245 24 V C 2.902 179.024 176.094 0.046 0.000 1.041 24 V CA 1.959 64.363 62.300 0.173 0.000 1.040 24 V CB -1.526 30.374 31.823 0.129 0.000 0.671 24 V HN 0.722 nan 8.190 nan 0.000 0.455 25 T N -0.422 114.149 114.554 0.028 0.000 2.708 25 T HA -0.183 4.167 4.350 0.000 0.000 0.266 25 T C 1.988 176.648 174.700 -0.066 0.000 1.037 25 T CA 1.609 63.688 62.100 -0.036 0.000 1.146 25 T CB -0.628 68.222 68.868 -0.028 0.000 0.865 25 T HN 0.449 nan 8.240 nan 0.000 0.435 26 A N 2.389 125.219 122.820 0.016 0.000 1.908 26 A HA -0.123 4.197 4.320 0.000 0.000 0.218 26 A C 2.333 179.877 177.584 -0.068 0.000 1.181 26 A CA 2.400 54.484 52.037 0.079 0.000 0.627 26 A CB -0.802 18.310 19.000 0.186 0.000 0.818 26 A HN 0.581 nan 8.150 nan 0.000 0.445 27 K N 0.378 120.672 120.400 -0.176 0.000 2.025 27 K HA -0.125 4.195 4.320 0.000 0.000 0.207 27 K C 1.684 178.079 176.600 -0.342 0.000 1.049 27 K CA 1.904 57.946 56.287 -0.408 0.000 0.933 27 K CB -0.417 31.712 32.500 -0.617 0.000 0.714 27 K HN 0.412 nan 8.250 nan 0.000 0.438 28 N N 0.211 118.761 118.700 -0.251 0.000 2.069 28 N HA -0.143 4.597 4.740 0.000 0.000 0.191 28 N C 1.751 177.066 175.510 -0.325 0.000 1.031 28 N CA 1.727 54.632 53.050 -0.241 0.000 0.852 28 N CB -0.427 37.950 38.487 -0.184 0.000 1.018 28 N HN 0.080 nan 8.380 nan 0.000 0.423 29 V N -0.747 118.906 119.914 -0.436 0.000 2.283 29 V HA -0.150 3.970 4.120 0.000 0.000 0.243 29 V C 1.688 177.337 176.094 -0.741 0.000 1.039 29 V CA 1.478 63.338 62.300 -0.734 0.000 1.016 29 V CB -0.542 30.584 31.823 -1.161 0.000 0.650 29 V HN 0.371 nan 8.190 nan 0.000 0.449 30 W N 0.082 121.243 121.300 -0.231 0.000 2.762 30 W HA 0.121 4.781 4.660 0.000 0.000 0.265 30 W C 1.498 177.766 176.519 -0.418 0.000 1.263 30 W CA 0.834 58.020 57.345 -0.265 0.000 1.411 30 W CB -0.076 29.277 29.460 -0.177 0.000 1.065 30 W HN 0.282 nan 8.180 nan 0.000 0.609 31 T N -4.368 109.971 114.554 -0.359 0.000 3.448 31 T HA 0.274 4.624 4.350 0.000 0.000 0.271 31 T C 0.511 174.952 174.700 -0.432 0.000 1.002 31 T CA -0.329 61.467 62.100 -0.507 0.000 0.995 31 T CB 0.043 68.390 68.868 -0.870 0.000 1.153 31 T HN -0.217 nan 8.240 nan 0.000 0.510 32 S N 1.182 116.693 115.700 -0.315 0.000 2.605 32 S HA 0.251 4.721 4.470 0.000 0.000 0.217 32 S C 0.901 175.383 174.600 -0.196 0.000 0.958 32 S CA -0.520 57.526 58.200 -0.257 0.000 0.919 32 S CB 0.065 63.136 63.200 -0.215 0.000 0.780 32 S HN 0.524 nan 8.310 nan 0.000 0.507 33 R N 2.041 122.416 120.500 -0.208 0.000 2.531 33 R HA 0.249 4.589 4.340 0.000 0.000 0.273 33 R C 0.345 176.524 176.300 -0.202 0.000 1.070 33 R CA -0.324 55.665 56.100 -0.185 0.000 1.112 33 R CB 0.565 30.750 30.300 -0.191 0.000 1.049 33 R HN 0.299 nan 8.270 nan 0.000 0.508 34 E N 0.366 120.450 120.200 -0.193 0.000 2.384 34 E HA 0.076 4.426 4.350 0.000 0.000 0.266 34 E C 0.478 176.743 176.600 -0.558 0.000 1.012 34 E CA 0.916 57.176 56.400 -0.234 0.000 0.901 34 E CB 0.448 30.052 29.700 -0.159 0.000 0.967 34 E HN 0.734 nan 8.360 nan 0.000 0.435 35 G N 2.464 110.727 108.800 -0.895 0.000 2.339 35 G HA2 -0.293 3.667 3.960 0.000 0.000 0.209 35 G HA3 -0.293 3.667 3.960 0.000 0.000 0.209 35 G C 0.568 175.112 174.900 -0.593 0.000 1.015 35 G CA 0.140 44.381 45.100 -1.431 0.000 0.635 35 G HN 1.042 nan 8.290 nan 0.000 0.499 36 V N -0.828 118.900 119.914 -0.310 0.000 3.166 36 V HA 0.469 4.589 4.120 0.000 0.000 0.332 36 V C 1.807 177.725 176.094 -0.293 0.000 1.434 36 V CA 1.039 63.179 62.300 -0.267 0.000 1.121 36 V CB 0.745 32.365 31.823 -0.339 0.000 1.062 36 V HN 0.443 nan 8.190 nan 0.000 0.489 37 E N 2.400 122.548 120.200 -0.087 0.000 2.204 37 E HA -0.272 4.078 4.350 0.000 0.000 0.195 37 E C 1.801 178.375 176.600 -0.044 0.000 0.990 37 E CA 2.184 58.527 56.400 -0.095 0.000 0.821 37 E CB -0.802 28.923 29.700 0.041 0.000 0.750 37 E HN 0.902 nan 8.360 nan 0.000 0.477 38 Y N 0.642 120.922 120.300 -0.034 0.000 2.511 38 Y HA 0.553 5.103 4.550 0.000 0.000 0.279 38 Y C 0.927 176.948 175.900 0.201 0.000 1.157 38 Y CA -0.083 58.043 58.100 0.043 0.000 1.300 38 Y CB -0.018 38.326 38.460 -0.193 0.000 1.052 38 Y HN 0.046 nan 8.280 nan 0.000 0.529 39 A N 0.790 123.050 122.820 -0.933 0.000 2.309 39 A HA 0.376 4.696 4.320 0.000 0.000 0.290 39 A C -1.630 175.371 177.584 -0.971 0.000 1.206 39 A CA -0.446 50.893 52.037 -1.163 0.000 0.850 39 A CB -0.387 17.934 19.000 -1.132 0.000 1.118 39 A HN 0.517 nan 8.150 nan 0.000 0.523 40 W N 3.828 124.787 121.300 -0.567 0.000 2.351 40 W HA 0.430 5.090 4.660 0.000 0.000 0.320 40 W C 0.562 177.112 176.519 0.051 0.000 0.947 40 W CA -0.840 56.372 57.345 -0.222 0.000 1.565 40 W CB 0.029 29.401 29.460 -0.147 0.000 1.409 40 W HN 0.818 nan 8.180 nan 0.000 0.399 41 F N 1.083 121.025 119.950 -0.013 0.000 2.115 41 F HA -0.289 4.238 4.527 0.000 0.000 0.300 41 F C 1.353 177.296 175.800 0.238 0.000 1.092 41 F CA 0.880 58.980 58.000 0.167 0.000 1.245 41 F CB -0.120 38.932 39.000 0.086 0.000 0.995 41 F HN 0.175 nan 8.300 nan 0.000 0.481 42 N N 0.702 119.652 118.700 0.417 0.000 2.372 42 N HA 0.158 4.898 4.740 0.000 0.000 0.291 42 N C -1.228 174.487 175.510 0.343 0.000 1.024 42 N CA -0.651 52.592 53.050 0.322 0.000 0.873 42 N CB 0.745 39.380 38.487 0.246 0.000 1.206 42 N HN 0.091 nan 8.380 nan 0.000 0.486 43 N N 1.862 120.735 118.700 0.288 0.000 2.416 43 N HA 0.379 5.119 4.740 0.000 0.000 0.276 43 N C -1.947 173.638 175.510 0.126 0.000 1.261 43 N CA -0.570 52.607 53.050 0.212 0.000 0.790 43 N CB 1.662 40.288 38.487 0.231 0.000 1.554 43 N HN 0.166 nan 8.380 nan 0.000 0.481 44 V N 0.560 120.478 119.914 0.007 0.000 2.540 44 V HA 0.459 4.579 4.120 0.000 0.000 0.302 44 V C -0.363 175.793 176.094 0.104 0.000 1.035 44 V CA -0.631 61.625 62.300 -0.073 0.000 0.873 44 V CB 1.488 32.941 31.823 -0.617 0.000 0.992 44 V HN 0.700 nan 8.190 nan 0.000 0.428 45 E N 1.638 121.965 120.200 0.212 0.000 2.212 45 E HA 0.557 4.907 4.350 0.000 0.000 0.268 45 E C -0.917 175.869 176.600 0.310 0.000 0.902 45 E CA -0.698 55.875 56.400 0.288 0.000 0.779 45 E CB 2.232 32.144 29.700 0.354 0.000 1.172 45 E HN 0.620 nan 8.360 nan 0.000 0.409 46 T N 2.949 117.679 114.554 0.293 0.000 2.845 46 T HA 0.297 4.647 4.350 0.000 0.000 0.288 46 T C -0.266 174.504 174.700 0.116 0.000 0.980 46 T CA -0.712 61.520 62.100 0.221 0.000 1.071 46 T CB 0.612 69.605 68.868 0.209 0.000 0.941 46 T HN 0.067 nan 8.240 nan 0.000 0.487 47 K N 3.268 123.684 120.400 0.026 0.000 2.259 47 K HA 0.488 4.809 4.320 0.000 0.000 0.249 47 K C -2.748 173.740 176.600 -0.187 0.000 0.942 47 K CA -2.647 53.644 56.287 0.007 0.000 0.816 47 K CB 1.696 34.271 32.500 0.125 0.000 1.155 47 K HN 0.258 nan 8.250 nan 0.000 0.428 48 P HA 0.284 nan 4.420 nan 0.000 0.271 48 P C -0.336 176.956 177.300 -0.014 0.000 1.218 48 P CA -0.082 62.922 63.100 -0.161 0.000 0.780 48 P CB 0.790 32.375 31.700 -0.193 0.000 0.901 49 G N 1.117 109.957 108.800 0.066 0.000 2.356 49 G HA2 0.136 4.096 3.960 0.000 0.000 0.294 49 G HA3 0.136 4.096 3.960 0.000 0.000 0.294 49 G C -0.513 174.456 174.900 0.115 0.000 1.423 49 G CA -0.462 44.697 45.100 0.100 0.000 0.806 49 G HN 0.359 nan 8.290 nan 0.000 0.527 50 Q N -0.648 119.234 119.800 0.137 0.000 2.378 50 Q HA 0.375 4.715 4.340 0.000 0.000 0.216 50 Q C 1.361 177.493 176.000 0.219 0.000 0.892 50 Q CA 0.544 56.416 55.803 0.115 0.000 0.931 50 Q CB 0.999 29.802 28.738 0.109 0.000 1.086 50 Q HN 1.686 nan 8.270 nan 0.000 0.528 51 G N 1.909 110.911 108.800 0.337 0.000 2.632 51 G HA2 -0.296 3.664 3.960 0.000 0.000 0.224 51 G HA3 -0.296 3.664 3.960 0.000 0.000 0.224 51 G C -1.081 174.179 174.900 0.600 0.000 1.341 51 G CA -0.290 45.137 45.100 0.544 0.000 0.880 51 G HN 0.263 nan 8.290 nan 0.000 0.566 52 F N 2.951 123.176 119.950 0.459 0.000 2.553 52 F HA 0.650 5.177 4.527 0.000 0.000 0.335 52 F C -2.011 173.939 175.800 0.250 0.000 1.148 52 F CA -1.956 56.251 58.000 0.346 0.000 0.963 52 F CB 2.204 41.397 39.000 0.322 0.000 1.217 52 F HN 0.524 nan 8.300 nan 0.000 0.441 53 P HA 0.089 nan 4.420 nan 0.000 0.273 53 P C -0.534 176.836 177.300 0.116 0.000 1.250 53 P CA -0.181 62.719 63.100 -0.334 0.000 0.793 53 P CB 0.618 31.801 31.700 -0.861 0.000 1.011 54 T N 1.611 116.255 114.554 0.149 0.000 2.831 54 T HA -0.022 4.328 4.350 0.000 0.000 0.291 54 T C 0.510 175.370 174.700 0.268 0.000 0.981 54 T CA 1.091 63.327 62.100 0.226 0.000 1.174 54 T CB -1.007 67.963 68.868 0.170 0.000 0.929 54 T HN 0.637 nan 8.240 nan 0.000 0.532 55 D N 1.571 122.089 120.400 0.197 0.000 2.835 55 D HA -0.139 4.501 4.640 0.000 0.000 0.230 55 D C 1.014 177.407 176.300 0.155 0.000 1.130 55 D CA 0.795 54.859 54.000 0.107 0.000 0.738 55 D CB -0.980 39.898 40.800 0.130 0.000 1.090 55 D HN 0.855 nan 8.370 nan 0.000 0.433 56 W N -0.307 121.005 121.300 0.020 0.000 2.392 56 W HA -0.056 4.604 4.660 0.000 0.000 0.279 56 W C 1.274 177.712 176.519 -0.135 0.000 1.225 56 W CA 1.015 58.212 57.345 -0.247 0.000 1.233 56 W CB -0.807 28.500 29.460 -0.256 0.000 1.122 56 W HN 0.237 nan 8.180 nan 0.000 0.561 57 E N 0.793 120.495 120.200 -0.829 0.000 2.418 57 E HA -0.135 4.215 4.350 0.000 0.000 0.197 57 E C 0.623 177.018 176.600 -0.342 0.000 1.026 57 E CA 0.211 56.144 56.400 -0.779 0.000 0.862 57 E CB -0.312 28.793 29.700 -0.993 0.000 0.799 57 E HN -0.005 nan 8.360 nan 0.000 0.518 58 N N 1.570 120.180 118.700 -0.150 0.000 2.508 58 N HA -0.036 4.704 4.740 0.000 0.000 0.253 58 N C 0.451 175.942 175.510 -0.031 0.000 1.145 58 N CA 0.114 53.122 53.050 -0.071 0.000 0.973 58 N CB 0.556 39.021 38.487 -0.036 0.000 1.305 58 N HN -0.000 nan 8.380 nan 0.000 0.506 59 Q N 1.660 121.392 119.800 -0.112 0.000 2.378 59 Q HA -0.042 4.298 4.340 0.000 0.000 0.205 59 Q C 0.788 176.715 176.000 -0.122 0.000 0.954 59 Q CA 0.822 56.541 55.803 -0.139 0.000 0.901 59 Q CB 0.257 28.864 28.738 -0.217 0.000 0.981 59 Q HN 0.553 nan 8.270 nan 0.000 0.483 60 E N 0.973 121.110 120.200 -0.105 0.000 2.106 60 E HA -0.143 4.207 4.350 0.000 0.000 0.192 60 E C 1.819 178.337 176.600 -0.137 0.000 0.984 60 E CA 1.185 57.520 56.400 -0.107 0.000 0.806 60 E CB -0.009 29.642 29.700 -0.082 0.000 0.750 60 E HN 0.339 nan 8.360 nan 0.000 0.458 61 K N -0.733 119.574 120.400 -0.155 0.000 2.021 61 K HA -0.068 4.252 4.320 0.000 0.000 0.205 61 K C 1.447 177.870 176.600 -0.294 0.000 1.047 61 K CA 1.057 57.193 56.287 -0.252 0.000 0.943 61 K CB -0.164 32.121 32.500 -0.358 0.000 0.725 61 K HN 0.158 nan 8.250 nan 0.000 0.439 62 Y N 0.846 121.059 120.300 -0.146 0.000 2.500 62 Y HA 0.150 4.700 4.550 0.000 0.000 0.270 62 Y C -0.084 175.667 175.900 -0.248 0.000 1.134 62 Y CA -0.100 57.909 58.100 -0.151 0.000 1.293 62 Y CB 0.753 39.141 38.460 -0.120 0.000 1.063 62 Y HN -0.038 nan 8.280 nan 0.000 0.534 63 K N -0.051 120.242 120.400 -0.179 0.000 3.117 63 K HA -0.152 4.168 4.320 0.000 0.000 0.269 63 K C 0.125 176.582 176.600 -0.238 0.000 1.098 63 K CA 0.771 56.882 56.287 -0.293 0.000 0.785 63 K CB -2.153 29.989 32.500 -0.597 0.000 1.242 63 K HN 0.471 nan 8.250 nan 0.000 0.491 64 G N -0.517 108.141 108.800 -0.238 0.000 2.504 64 G HA2 0.645 4.605 3.960 0.000 0.000 0.288 64 G HA3 0.645 4.605 3.960 0.000 0.000 0.288 64 G C 0.738 175.430 174.900 -0.347 0.000 1.182 64 G CA 0.731 45.652 45.100 -0.297 0.000 0.894 64 G HN 0.795 nan 8.290 nan 0.000 0.521 65 G N -0.874 107.722 108.800 -0.340 0.000 2.642 65 G HA2 -0.130 3.830 3.960 0.000 0.000 0.231 65 G HA3 -0.130 3.830 3.960 0.000 0.000 0.231 65 G C -0.461 174.279 174.900 -0.267 0.000 1.338 65 G CA 0.030 44.977 45.100 -0.255 0.000 0.883 65 G HN 0.844 nan 8.290 nan 0.000 0.570 66 W N -0.038 121.262 121.300 0.001 0.000 2.578 66 W HA 0.731 5.391 4.660 0.000 0.000 0.353 66 W C 0.843 177.368 176.519 0.009 0.000 1.088 66 W CA -0.470 56.881 57.345 0.010 0.000 1.235 66 W CB 1.146 30.627 29.460 0.035 0.000 1.362 66 W HN 0.647 nan 8.180 nan 0.000 0.592 67 I N -0.347 120.394 120.570 0.286 0.000 2.740 67 I HA 0.655 4.825 4.170 0.000 0.000 0.303 67 I C -0.594 175.618 176.117 0.159 0.000 1.044 67 I CA -1.618 59.780 61.300 0.164 0.000 1.064 67 I CB 2.177 40.229 38.000 0.087 0.000 1.249 67 I HN 0.423 nan 8.210 nan 0.000 0.433 68 R N 3.877 124.435 120.500 0.096 0.000 2.246 68 R HA 0.435 4.775 4.340 0.000 0.000 0.332 68 R C -0.662 175.667 176.300 0.048 0.000 0.974 68 R CA -0.562 55.575 56.100 0.062 0.000 0.837 68 R CB 1.122 31.442 30.300 0.033 0.000 1.145 68 R HN 0.726 nan 8.270 nan 0.000 0.467 69 K N 2.921 123.350 120.400 0.048 0.000 2.156 69 K HA 0.093 4.413 4.320 0.000 0.000 0.242 69 K C 1.386 178.000 176.600 0.022 0.000 1.033 69 K CA -0.132 56.176 56.287 0.035 0.000 0.878 69 K CB 0.580 33.102 32.500 0.036 0.000 1.057 69 K HN 0.544 nan 8.250 nan 0.000 0.505 70 I N 1.031 121.612 120.570 0.017 0.000 2.493 70 I HA -0.240 3.931 4.170 0.000 0.000 0.254 70 I C 1.489 177.612 176.117 0.009 0.000 1.160 70 I CA 0.874 62.181 61.300 0.011 0.000 1.445 70 I CB -0.592 37.413 38.000 0.009 0.000 1.086 70 I HN 0.604 nan 8.210 nan 0.000 0.433 71 N N 1.638 120.344 118.700 0.010 0.000 2.515 71 N HA -0.004 4.736 4.740 0.000 0.000 0.191 71 N C 1.347 176.860 175.510 0.005 0.000 1.182 71 N CA 0.944 53.999 53.050 0.008 0.000 0.879 71 N CB 0.066 38.559 38.487 0.009 0.000 0.984 71 N HN 0.421 nan 8.380 nan 0.000 0.453 72 G N -0.629 108.174 108.800 0.006 0.000 2.217 72 G HA2 -0.273 3.687 3.960 0.000 0.000 0.246 72 G HA3 -0.273 3.687 3.960 0.000 0.000 0.246 72 G C -0.111 174.788 174.900 -0.003 0.000 0.990 72 G CA 0.216 45.316 45.100 -0.001 0.000 0.627 72 G HN 0.392 nan 8.290 nan 0.000 0.522 73 K N 0.112 120.517 120.400 0.008 0.000 2.154 73 K HA 0.623 4.943 4.320 0.000 0.000 0.264 73 K C 0.158 176.777 176.600 0.031 0.000 1.008 73 K CA -0.811 55.483 56.287 0.012 0.000 0.937 73 K CB 1.271 33.785 32.500 0.024 0.000 1.002 73 K HN 0.118 nan 8.250 nan 0.000 0.469 74 L N 1.751 122.989 121.223 0.025 0.000 2.312 74 L HA 0.299 4.639 4.340 0.000 0.000 0.281 74 L C 0.137 177.162 176.870 0.259 0.000 1.070 74 L CA 0.289 55.177 54.840 0.080 0.000 0.805 74 L CB 0.756 42.713 42.059 -0.170 0.000 1.174 74 L HN 0.577 nan 8.230 nan 0.000 0.434 75 Q N 4.565 124.599 119.800 0.389 0.000 2.345 75 Q HA 0.511 4.851 4.340 0.000 0.000 0.275 75 Q C -2.694 173.470 176.000 0.274 0.000 1.063 75 Q CA -1.857 54.141 55.803 0.325 0.000 0.819 75 Q CB 2.873 31.698 28.738 0.146 0.000 1.356 75 Q HN 0.295 nan 8.270 nan 0.000 0.418 76 P HA 0.060 nan 4.420 nan 0.000 0.271 76 P C -0.258 176.946 177.300 -0.159 0.000 1.216 76 P CA 0.069 62.950 63.100 -0.366 0.000 0.776 76 P CB 0.578 31.991 31.700 -0.479 0.000 0.881 77 R N 3.244 123.644 120.500 -0.167 0.000 2.159 77 R HA -0.138 4.202 4.340 0.000 0.000 0.237 77 R C 1.702 177.919 176.300 -0.137 0.000 1.131 77 R CA 1.639 57.669 56.100 -0.117 0.000 0.982 77 R CB -0.366 29.852 30.300 -0.136 0.000 0.868 77 R HN 0.460 nan 8.270 nan 0.000 0.453 78 M N -0.451 119.049 119.600 -0.166 0.000 2.279 78 M HA -0.008 4.472 4.480 0.000 0.000 0.264 78 M C 0.740 177.010 176.300 -0.050 0.000 1.062 78 M CA 1.340 56.570 55.300 -0.116 0.000 1.099 78 M CB 0.169 32.708 32.600 -0.101 0.000 1.394 78 M HN 0.439 nan 8.290 nan 0.000 0.426 79 G N 0.191 108.951 108.800 -0.066 0.000 2.339 79 G HA2 -0.046 3.914 3.960 0.000 0.000 0.381 79 G HA3 -0.046 3.914 3.960 0.000 0.000 0.381 79 G C -1.217 173.660 174.900 -0.039 0.000 1.400 79 G CA -0.673 44.405 45.100 -0.036 0.000 1.002 79 G HN 0.412 nan 8.290 nan 0.000 0.633 80 N N -0.420 118.270 118.700 -0.017 0.000 2.285 80 N HA 0.302 5.042 4.740 0.000 0.000 0.262 80 N C 1.531 177.027 175.510 -0.023 0.000 1.299 80 N CA 0.128 53.175 53.050 -0.005 0.000 0.930 80 N CB 0.304 38.797 38.487 0.010 0.000 1.157 80 N HN 0.723 nan 8.380 nan 0.000 0.532 81 R N -1.169 119.323 120.500 -0.014 0.000 2.083 81 R HA -0.113 4.227 4.340 0.000 0.000 0.237 81 R C 1.993 178.262 176.300 -0.053 0.000 1.137 81 R CA 2.004 58.086 56.100 -0.031 0.000 0.951 81 R CB -0.833 29.458 30.300 -0.015 0.000 0.851 81 R HN 0.717 nan 8.270 nan 0.000 0.434 82 A N 0.877 123.670 122.820 -0.044 0.000 1.897 82 A HA -0.101 4.219 4.320 0.000 0.000 0.215 82 A C 2.185 179.728 177.584 -0.068 0.000 1.181 82 A CA 1.101 53.103 52.037 -0.058 0.000 0.620 82 A CB -0.371 18.605 19.000 -0.040 0.000 0.821 82 A HN 0.170 nan 8.150 nan 0.000 0.443 83 M N -0.818 118.752 119.600 -0.051 0.000 2.108 83 M HA -0.156 4.324 4.480 0.000 0.000 0.261 83 M C 2.246 178.503 176.300 -0.072 0.000 1.066 83 M CA 1.727 56.997 55.300 -0.050 0.000 1.107 83 M CB -0.469 32.114 32.600 -0.028 0.000 1.356 83 M HN 0.522 nan 8.290 nan 0.000 0.406 84 L N 0.104 121.280 121.223 -0.078 0.000 2.017 84 L HA -0.231 4.109 4.340 0.000 0.000 0.208 84 L C 2.213 178.987 176.870 -0.159 0.000 1.073 84 L CA 1.168 55.950 54.840 -0.098 0.000 0.745 84 L CB -0.203 41.802 42.059 -0.089 0.000 0.894 84 L HN 0.209 nan 8.230 nan 0.000 0.432 85 L N 0.145 121.259 121.223 -0.181 0.000 2.131 85 L HA -0.112 4.228 4.340 0.000 0.000 0.210 85 L C 2.506 179.182 176.870 -0.324 0.000 1.092 85 L CA 1.894 56.572 54.840 -0.271 0.000 0.759 85 L CB -1.767 40.156 42.059 -0.227 0.000 0.903 85 L HN 0.352 nan 8.230 nan 0.000 0.435 86 G N -1.367 107.298 108.800 -0.224 0.000 2.559 86 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 86 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 86 G C 1.575 176.335 174.900 -0.233 0.000 1.126 86 G CA 0.295 45.269 45.100 -0.209 0.000 0.778 86 G HN 0.379 nan 8.290 nan 0.000 0.543 87 K N -0.480 119.780 120.400 -0.233 0.000 2.358 87 K HA 0.356 4.676 4.320 0.000 0.000 0.197 87 K C 1.713 178.162 176.600 -0.252 0.000 1.025 87 K CA -0.396 55.769 56.287 -0.204 0.000 1.104 87 K CB 0.341 32.748 32.500 -0.155 0.000 0.855 87 K HN 0.255 nan 8.250 nan 0.000 0.531 88 I N 0.603 120.925 120.570 -0.413 0.000 2.454 88 I HA -0.231 3.939 4.170 0.000 0.000 0.254 88 I C 0.955 176.895 176.117 -0.296 0.000 1.156 88 I CA 1.173 62.226 61.300 -0.413 0.000 1.433 88 I CB 0.140 37.781 38.000 -0.598 0.000 1.082 88 I HN 0.058 nan 8.210 nan 0.000 0.432 89 F N 1.315 121.234 119.950 -0.052 0.000 2.407 89 F HA 0.193 4.720 4.527 0.000 0.000 0.299 89 F C 1.133 176.924 175.800 -0.014 0.000 1.097 89 F CA 0.388 58.377 58.000 -0.019 0.000 1.422 89 F CB -0.518 38.467 39.000 -0.025 0.000 1.067 89 F HN 0.035 nan 8.300 nan 0.000 0.539 90 A N 0.351 123.222 122.820 0.086 0.000 2.626 90 A HA 0.251 4.571 4.320 0.000 0.000 0.293 90 A C -0.614 176.936 177.584 -0.056 0.000 1.111 90 A CA -0.817 51.233 52.037 0.023 0.000 0.874 90 A CB -0.222 18.798 19.000 0.032 0.000 1.451 90 A HN -0.011 nan 8.150 nan 0.000 0.396 91 N N 4.352 123.011 118.700 -0.070 0.000 2.386 91 N HA 0.030 4.770 4.740 0.000 0.000 0.273 91 N C -1.005 174.404 175.510 -0.169 0.000 1.331 91 N CA -0.880 52.103 53.050 -0.112 0.000 0.891 91 N CB 0.951 39.405 38.487 -0.055 0.000 1.139 91 N HN 0.433 nan 8.380 nan 0.000 0.487 92 P HA -0.061 nan 4.420 nan 0.000 0.233 92 P C 0.066 177.164 177.300 -0.337 0.000 1.167 92 P CA 1.122 64.005 63.100 -0.361 0.000 0.770 92 P CB 0.209 31.643 31.700 -0.444 0.000 0.837 93 H N -1.322 117.733 119.070 -0.024 0.000 2.705 93 H HA 0.192 4.748 4.556 0.000 0.000 0.269 93 H C 0.962 176.313 175.328 0.039 0.000 0.998 93 H CA -0.847 55.193 56.048 -0.014 0.000 1.193 93 H CB -0.202 29.555 29.762 -0.008 0.000 1.485 93 H HN 0.098 nan 8.280 nan 0.000 0.521 94 L N 5.415 126.702 121.223 0.105 0.000 2.640 94 L HA 0.019 4.359 4.340 0.000 0.000 0.280 94 L C -1.896 175.059 176.870 0.143 0.000 1.229 94 L CA -0.815 54.088 54.840 0.105 0.000 0.919 94 L CB 0.338 42.412 42.059 0.025 0.000 1.168 94 L HN -0.022 nan 8.230 nan 0.000 0.496 95 P HA 0.251 nan 4.420 nan 0.000 0.279 95 P C -0.303 177.113 177.300 0.192 0.000 1.239 95 P CA -0.386 62.843 63.100 0.216 0.000 0.789 95 P CB 1.017 32.787 31.700 0.116 0.000 0.933 96 G N 1.363 110.244 108.800 0.135 0.000 2.502 96 G HA2 0.236 4.196 3.960 0.000 0.000 0.305 96 G HA3 0.236 4.196 3.960 0.000 0.000 0.305 96 G C 0.813 175.832 174.900 0.197 0.000 1.190 96 G CA -0.679 44.495 45.100 0.122 0.000 0.933 96 G HN 0.445 nan 8.290 nan 0.000 0.503 97 I N -0.312 120.322 120.570 0.106 0.000 2.315 97 I HA -0.166 4.004 4.170 0.000 0.000 0.251 97 I C 1.792 177.993 176.117 0.140 0.000 1.125 97 I CA 1.567 62.900 61.300 0.056 0.000 1.392 97 I CB 0.029 37.918 38.000 -0.186 0.000 1.065 97 I HN 0.428 nan 8.210 nan 0.000 0.424 98 D N 0.404 120.854 120.400 0.084 0.000 2.310 98 D HA -0.132 4.508 4.640 0.000 0.000 0.212 98 D C 1.458 177.825 176.300 0.111 0.000 0.965 98 D CA 0.845 54.897 54.000 0.086 0.000 0.879 98 D CB -0.221 40.599 40.800 0.034 0.000 0.921 98 D HN 0.475 nan 8.370 nan 0.000 0.510 99 D N -0.516 119.932 120.400 0.080 0.000 2.277 99 D HA -0.075 4.565 4.640 0.000 0.000 0.208 99 D C 1.431 177.703 176.300 -0.047 0.000 0.962 99 D CA 0.572 54.566 54.000 -0.010 0.000 0.865 99 D CB 0.161 40.912 40.800 -0.082 0.000 0.939 99 D HN 0.330 nan 8.370 nan 0.000 0.510 100 Y N -0.243 120.198 120.300 0.234 0.000 2.380 100 Y HA 0.111 4.661 4.550 0.000 0.000 0.255 100 Y C 0.518 176.827 175.900 0.682 0.000 1.051 100 Y CA 0.160 58.519 58.100 0.432 0.000 1.097 100 Y CB 0.037 38.784 38.460 0.478 0.000 1.034 100 Y HN -0.085 nan 8.280 nan 0.000 0.479 101 Y N -2.624 117.993 120.300 0.527 0.000 2.786 101 Y HA 0.280 4.830 4.550 0.000 0.000 0.365 101 Y C -1.288 174.766 175.900 0.257 0.000 1.171 101 Y CA -1.797 56.492 58.100 0.315 0.000 1.214 101 Y CB 0.554 39.214 38.460 0.334 0.000 1.411 101 Y HN 0.078 nan 8.280 nan 0.000 0.485 102 E N 5.265 125.563 120.200 0.163 0.000 2.180 102 E HA 0.317 4.667 4.350 0.000 0.000 0.283 102 E C -2.379 174.283 176.600 0.104 0.000 1.061 102 E CA -2.325 54.083 56.400 0.012 0.000 0.861 102 E CB 0.905 30.636 29.700 0.051 0.000 1.056 102 E HN 0.434 nan 8.360 nan 0.000 0.407 103 P HA 0.027 nan 4.420 nan 0.000 0.268 103 P C -1.027 176.341 177.300 0.113 0.000 1.204 103 P CA 0.205 63.277 63.100 -0.046 0.000 0.768 103 P CB 0.161 31.815 31.700 -0.077 0.000 0.842 104 F N 0.181 120.229 119.950 0.163 0.000 2.620 104 F HA 0.832 5.359 4.527 0.000 0.000 0.320 104 F C -0.703 175.079 175.800 -0.030 0.000 1.069 104 F CA -1.063 56.933 58.000 -0.007 0.000 0.953 104 F CB 1.524 40.463 39.000 -0.102 0.000 1.322 104 F HN 0.146 nan 8.300 nan 0.000 0.479 105 D N -0.304 120.137 120.400 0.069 0.000 2.744 105 D HA 0.590 5.230 4.640 0.000 0.000 0.304 105 D C -1.854 174.270 176.300 -0.293 0.000 1.179 105 D CA -0.574 53.470 54.000 0.073 0.000 1.024 105 D CB 2.364 43.246 40.800 0.135 0.000 1.453 105 D HN 0.441 nan 8.370 nan 0.000 0.529 106 F N -0.083 119.854 119.950 -0.022 0.000 2.603 106 F HA 0.293 4.820 4.527 0.000 0.000 0.317 106 F C 0.237 175.825 175.800 -0.353 0.000 1.066 106 F CA -0.832 56.989 58.000 -0.299 0.000 0.941 106 F CB 1.685 40.298 39.000 -0.645 0.000 1.291 106 F HN -0.021 nan 8.300 nan 0.000 0.472 107 D N 1.972 122.339 120.400 -0.054 0.000 2.713 107 D HA 0.079 4.719 4.640 0.000 0.000 0.229 107 D C 0.807 177.128 176.300 0.034 0.000 1.136 107 D CA 0.323 54.329 54.000 0.010 0.000 1.010 107 D CB -0.273 40.547 40.800 0.033 0.000 1.084 107 D HN 0.443 nan 8.370 nan 0.000 0.495 108 Y N 0.499 120.902 120.300 0.170 0.000 2.256 108 Y HA -0.205 4.345 4.550 0.000 0.000 0.288 108 Y C 2.413 178.411 175.900 0.163 0.000 1.155 108 Y CA 0.823 59.019 58.100 0.160 0.000 1.203 108 Y CB -0.069 38.475 38.460 0.141 0.000 0.980 108 Y HN 0.161 nan 8.280 nan 0.000 0.530 109 Q N 0.316 120.247 119.800 0.219 0.000 2.291 109 Q HA -0.206 4.134 4.340 0.000 0.000 0.206 109 Q C 1.862 177.960 176.000 0.163 0.000 0.976 109 Q CA 0.921 56.774 55.803 0.084 0.000 0.875 109 Q CB -0.676 28.066 28.738 0.007 0.000 0.927 109 Q HN 0.667 nan 8.270 nan 0.000 0.450 110 N N 0.283 119.074 118.700 0.152 0.000 2.223 110 N HA -0.120 4.620 4.740 0.000 0.000 0.185 110 N C 1.675 177.273 175.510 0.147 0.000 1.016 110 N CA 0.454 53.577 53.050 0.122 0.000 0.863 110 N CB 0.084 38.622 38.487 0.086 0.000 0.983 110 N HN 0.239 nan 8.380 nan 0.000 0.429 111 L N -0.215 121.132 121.223 0.207 0.000 2.201 111 L HA -0.116 4.224 4.340 0.000 0.000 0.212 111 L C 2.100 179.041 176.870 0.117 0.000 1.105 111 L CA 0.807 55.738 54.840 0.151 0.000 0.775 111 L CB -0.509 41.643 42.059 0.155 0.000 0.913 111 L HN 0.314 nan 8.230 nan 0.000 0.440 112 H N -1.094 118.014 119.070 0.063 0.000 2.399 112 H HA -0.016 4.540 4.556 0.000 0.000 0.300 112 H C 2.105 177.456 175.328 0.038 0.000 1.048 112 H CA 1.731 57.808 56.048 0.048 0.000 1.370 112 H CB 0.229 30.021 29.762 0.050 0.000 1.428 112 H HN 0.379 nan 8.280 nan 0.000 0.534 113 T N -1.138 113.527 114.554 0.185 0.000 3.086 113 T HA 0.398 4.748 4.350 0.000 0.000 0.250 113 T C 0.977 175.721 174.700 0.073 0.000 1.074 113 T CA -0.006 62.157 62.100 0.106 0.000 0.988 113 T CB -0.086 68.832 68.868 0.082 0.000 0.988 113 T HN 0.300 nan 8.240 nan 0.000 0.530 114 A N 4.081 126.944 122.820 0.071 0.000 2.565 114 A HA 0.434 4.754 4.320 0.000 0.000 0.237 114 A C -1.321 176.286 177.584 0.038 0.000 1.053 114 A CA -0.965 51.102 52.037 0.050 0.000 0.755 114 A CB -0.318 18.709 19.000 0.045 0.000 0.980 114 A HN 0.470 nan 8.150 nan 0.000 0.506 115 P HA 0.116 nan 4.420 nan 0.000 0.272 115 P C -0.135 177.177 177.300 0.020 0.000 1.223 115 P CA -0.384 62.731 63.100 0.025 0.000 0.784 115 P CB 0.554 32.267 31.700 0.022 0.000 0.923 116 E N 0.640 120.851 120.200 0.017 0.000 2.415 116 E HA 0.219 4.569 4.350 0.000 0.000 0.262 116 E C 0.764 177.371 176.600 0.012 0.000 1.038 116 E CA 0.206 56.614 56.400 0.014 0.000 0.921 116 E CB -0.487 29.220 29.700 0.012 0.000 0.950 116 E HN 0.797 nan 8.360 nan 0.000 0.438 117 G N 2.728 111.535 108.800 0.010 0.000 2.147 117 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 117 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 117 G C 0.003 174.910 174.900 0.010 0.000 1.005 117 G CA 0.273 45.379 45.100 0.010 0.000 0.713 117 G HN 0.526 nan 8.290 nan 0.000 0.515 118 S N -0.048 115.659 115.700 0.012 0.000 2.560 118 S HA 0.309 4.779 4.470 0.000 0.000 0.284 118 S C 1.727 176.333 174.600 0.011 0.000 1.327 118 S CA 0.443 58.651 58.200 0.013 0.000 1.055 118 S CB 1.170 64.379 63.200 0.016 0.000 0.868 118 S HN 0.780 nan 8.310 nan 0.000 0.506 119 K N 1.153 121.559 120.400 0.011 0.000 2.211 119 K HA -0.038 4.282 4.320 0.000 0.000 0.203 119 K C 0.651 177.257 176.600 0.009 0.000 1.050 119 K CA 0.997 57.289 56.287 0.009 0.000 0.945 119 K CB -0.056 32.449 32.500 0.009 0.000 0.732 119 K HN 0.512 nan 8.250 nan 0.000 0.451 120 S N -0.749 114.957 115.700 0.010 0.000 2.651 120 S HA 0.118 4.588 4.470 0.000 0.000 0.279 120 S C -1.091 173.516 174.600 0.011 0.000 1.148 120 S CA -1.164 57.042 58.200 0.010 0.000 0.837 120 S CB 1.307 64.513 63.200 0.010 0.000 1.138 120 S HN 0.233 nan 8.310 nan 0.000 0.478 121 Q N 1.079 120.885 119.800 0.010 0.000 2.300 121 Q HA 0.254 4.594 4.340 0.000 0.000 0.280 121 Q C -2.237 173.772 176.000 0.015 0.000 1.033 121 Q CA -1.065 54.744 55.803 0.010 0.000 0.903 121 Q CB -0.069 28.673 28.738 0.007 0.000 1.195 121 Q HN 0.434 nan 8.270 nan 0.000 0.386 122 P HA 0.214 nan 4.420 nan 0.000 0.272 122 P C -0.781 176.537 177.300 0.030 0.000 1.223 122 P CA -0.201 62.916 63.100 0.028 0.000 0.784 122 P CB 0.673 32.395 31.700 0.035 0.000 0.923 123 I N -0.104 120.487 120.570 0.036 0.000 3.102 123 I HA 0.533 4.703 4.170 0.000 0.000 0.310 123 I C -1.301 174.842 176.117 0.043 0.000 1.246 123 I CA -1.231 60.089 61.300 0.034 0.000 0.979 123 I CB 2.317 40.332 38.000 0.025 0.000 1.267 123 I HN 0.353 nan 8.210 nan 0.000 0.451 124 A N 6.170 129.010 122.820 0.033 0.000 2.253 124 A HA 0.651 4.971 4.320 0.000 0.000 0.316 124 A C -0.272 177.372 177.584 0.101 0.000 1.327 124 A CA -0.511 51.543 52.037 0.028 0.000 0.917 124 A CB 0.271 19.226 19.000 -0.075 0.000 1.162 124 A HN 0.706 nan 8.150 nan 0.000 0.535 125 R N 2.780 123.341 120.500 0.101 0.000 2.549 125 R HA 0.485 4.825 4.340 0.000 0.000 0.267 125 R C -2.507 173.835 176.300 0.069 0.000 1.045 125 R CA -1.833 54.339 56.100 0.119 0.000 1.115 125 R CB 0.837 31.163 30.300 0.044 0.000 1.121 125 R HN 0.489 nan 8.270 nan 0.000 0.543 126 P HA 0.134 nan 4.420 nan 0.000 0.275 126 P C -1.251 175.916 177.300 -0.222 0.000 1.228 126 P CA -0.209 62.629 63.100 -0.437 0.000 0.786 126 P CB 1.040 32.433 31.700 -0.511 0.000 0.927 127 R N 1.067 121.441 120.500 -0.211 0.000 2.651 127 R HA 0.450 4.790 4.340 0.000 0.000 0.278 127 R C -0.682 175.598 176.300 -0.033 0.000 1.010 127 R CA -0.647 55.403 56.100 -0.083 0.000 0.896 127 R CB 1.632 31.905 30.300 -0.045 0.000 1.211 127 R HN 0.457 nan 8.270 nan 0.000 0.456 128 S N 3.100 118.792 115.700 -0.013 0.000 2.565 128 S HA 0.191 4.661 4.470 0.000 0.000 0.276 128 S C 0.917 175.521 174.600 0.006 0.000 1.326 128 S CA -0.569 57.636 58.200 0.007 0.000 1.045 128 S CB 0.653 63.836 63.200 -0.028 0.000 0.918 128 S HN 0.663 nan 8.310 nan 0.000 0.505 129 L N 4.566 125.801 121.223 0.020 0.000 2.591 129 L HA 0.120 4.460 4.340 0.000 0.000 0.228 129 L C 1.146 178.002 176.870 -0.023 0.000 1.133 129 L CA 0.004 54.873 54.840 0.049 0.000 0.880 129 L CB -0.146 41.975 42.059 0.104 0.000 1.033 129 L HN 0.685 nan 8.230 nan 0.000 0.450 130 I N -0.703 119.767 120.570 -0.167 0.000 2.810 130 I HA -0.068 4.102 4.170 0.000 0.000 0.262 130 I C 2.419 178.387 176.117 -0.248 0.000 1.131 130 I CA 1.542 62.599 61.300 -0.404 0.000 1.453 130 I CB -1.010 36.705 38.000 -0.475 0.000 1.161 130 I HN 0.268 nan 8.210 nan 0.000 0.444 131 T N -2.706 111.764 114.554 -0.140 0.000 2.990 131 T HA 0.304 4.654 4.350 0.000 0.000 0.250 131 T C 1.601 176.278 174.700 -0.038 0.000 1.041 131 T CA 0.722 62.771 62.100 -0.085 0.000 1.010 131 T CB 0.635 69.458 68.868 -0.075 0.000 1.003 131 T HN 0.413 nan 8.240 nan 0.000 0.499 132 G N 1.505 110.290 108.800 -0.024 0.000 2.184 132 G HA2 -0.210 3.750 3.960 0.000 0.000 0.264 132 G HA3 -0.210 3.750 3.960 0.000 0.000 0.264 132 G C -0.132 174.764 174.900 -0.007 0.000 0.975 132 G CA 0.229 45.328 45.100 -0.001 0.000 0.642 132 G HN 0.632 nan 8.290 nan 0.000 0.536 133 E N -0.054 120.135 120.200 -0.019 0.000 2.283 133 E HA 0.482 4.832 4.350 0.000 0.000 0.267 133 E C 0.685 177.271 176.600 -0.023 0.000 1.045 133 E CA -0.991 55.398 56.400 -0.018 0.000 0.884 133 E CB 1.014 30.700 29.700 -0.023 0.000 1.106 133 E HN 0.329 nan 8.360 nan 0.000 0.408 134 R N 1.127 121.615 120.500 -0.020 0.000 2.623 134 R HA 0.058 4.398 4.340 0.000 0.000 0.271 134 R C -0.411 175.869 176.300 -0.033 0.000 1.043 134 R CA 0.645 56.729 56.100 -0.026 0.000 1.083 134 R CB 0.180 30.471 30.300 -0.015 0.000 0.974 134 R HN 0.440 nan 8.270 nan 0.000 0.436 135 M N 4.412 123.983 119.600 -0.049 0.000 2.268 135 M HA 0.343 4.823 4.480 0.000 0.000 0.344 135 M C 0.767 177.042 176.300 -0.043 0.000 1.106 135 M CA -0.511 54.758 55.300 -0.051 0.000 1.010 135 M CB 2.265 34.818 32.600 -0.077 0.000 1.649 135 M HN 0.875 nan 8.290 nan 0.000 0.443 136 A N 3.311 126.114 122.820 -0.028 0.000 1.968 136 A HA 0.053 4.373 4.320 0.000 0.000 0.217 136 A C 0.804 178.379 177.584 -0.013 0.000 1.169 136 A CA 1.387 53.415 52.037 -0.015 0.000 0.638 136 A CB 0.238 19.233 19.000 -0.009 0.000 0.812 136 A HN 0.746 nan 8.150 nan 0.000 0.446 137 K N -0.802 119.583 120.400 -0.025 0.000 2.557 137 K HA 0.509 4.829 4.320 0.000 0.000 0.261 137 K C -1.817 174.753 176.600 -0.049 0.000 0.932 137 K CA -0.619 55.658 56.287 -0.017 0.000 0.829 137 K CB 1.386 33.892 32.500 0.010 0.000 1.358 137 K HN 0.167 nan 8.250 nan 0.000 0.430 138 I N 3.816 124.348 120.570 -0.063 0.000 2.352 138 I HA 0.084 4.254 4.170 0.000 0.000 0.290 138 I C 1.029 177.139 176.117 -0.012 0.000 1.036 138 I CA 0.120 61.344 61.300 -0.126 0.000 1.336 138 I CB 1.054 38.883 38.000 -0.285 0.000 1.407 138 I HN 0.609 nan 8.210 nan 0.000 0.497 139 E N 5.524 125.632 120.200 -0.153 0.000 2.489 139 E HA 0.169 4.519 4.350 0.000 0.000 0.204 139 E C 0.092 176.119 176.600 -0.956 0.000 1.006 139 E CA 0.131 56.359 56.400 -0.285 0.000 0.936 139 E CB 1.087 30.692 29.700 -0.158 0.000 1.002 139 E HN 0.500 nan 8.360 nan 0.000 0.488 140 K N -0.447 119.302 120.400 -1.084 0.000 2.607 140 K HA 0.528 4.848 4.320 0.000 0.000 0.287 140 K C -1.384 174.950 176.600 -0.444 0.000 0.996 140 K CA -0.494 54.980 56.287 -1.356 0.000 0.876 140 K CB 2.172 34.370 32.500 -0.504 0.000 1.496 140 K HN 0.071 nan 8.250 nan 0.000 0.415 141 G N 0.610 109.369 108.800 -0.067 0.000 2.649 141 G HA2 0.389 4.349 3.960 0.000 0.000 0.290 141 G HA3 0.389 4.349 3.960 0.000 0.000 0.290 141 G C -2.580 172.217 174.900 -0.172 0.000 1.426 141 G CA -0.952 44.123 45.100 -0.043 0.000 0.794 141 G HN 0.342 nan 8.290 nan 0.000 0.483 142 P HA -0.039 nan 4.420 nan 0.000 0.226 142 P C 0.448 177.523 177.300 -0.375 0.000 1.153 142 P CA 1.031 63.734 63.100 -0.661 0.000 0.777 142 P CB 0.417 31.259 31.700 -1.430 0.000 0.794 143 N N -1.379 117.192 118.700 -0.214 0.000 2.517 143 N HA 0.025 4.765 4.740 0.000 0.000 0.285 143 N C 0.694 176.252 175.510 0.080 0.000 1.528 143 N CA -0.650 52.358 53.050 -0.071 0.000 0.892 143 N CB -0.600 37.742 38.487 -0.243 0.000 1.356 143 N HN -0.014 nan 8.380 nan 0.000 0.495 144 W N 0.650 121.929 121.300 -0.035 0.000 2.350 144 W HA -0.092 4.568 4.660 0.000 0.000 0.289 144 W C 0.145 176.688 176.519 0.040 0.000 1.215 144 W CA 1.251 58.605 57.345 0.014 0.000 1.236 144 W CB 0.407 29.904 29.460 0.061 0.000 1.130 144 W HN 0.369 nan 8.180 nan 0.000 0.541 145 E N 0.030 120.372 120.200 0.235 0.000 2.465 145 E HA -0.049 4.301 4.350 0.000 0.000 0.191 145 E C -0.057 176.601 176.600 0.097 0.000 1.053 145 E CA -0.273 56.217 56.400 0.150 0.000 0.869 145 E CB -0.252 29.562 29.700 0.190 0.000 0.977 145 E HN 0.102 nan 8.360 nan 0.000 0.483 146 D N 1.786 122.228 120.400 0.070 0.000 2.571 146 D HA -0.134 4.506 4.640 0.000 0.000 0.231 146 D C -0.287 176.062 176.300 0.082 0.000 1.133 146 D CA 0.523 54.579 54.000 0.094 0.000 0.862 146 D CB 0.353 41.154 40.800 0.002 0.000 1.179 146 D HN -0.059 nan 8.370 nan 0.000 0.474 147 D N 3.230 123.724 120.400 0.156 0.000 2.686 147 D HA -0.215 4.425 4.640 0.000 0.000 0.235 147 D C 0.336 176.665 176.300 0.048 0.000 1.160 147 D CA 0.724 54.793 54.000 0.114 0.000 0.645 147 D CB -0.971 39.899 40.800 0.115 0.000 1.039 147 D HN 0.636 nan 8.370 nan 0.000 0.423 148 L N -2.743 118.500 121.223 0.033 0.000 3.608 148 L HA -0.206 4.134 4.340 0.000 0.000 0.422 148 L C 1.079 177.969 176.870 0.032 0.000 1.260 148 L CA 0.717 55.571 54.840 0.024 0.000 0.889 148 L CB -1.826 40.240 42.059 0.012 0.000 1.821 148 L HN 0.450 nan 8.230 nan 0.000 0.884 149 G N 0.615 109.426 108.800 0.020 0.000 2.444 149 G HA2 0.553 4.513 3.960 0.000 0.000 0.303 149 G HA3 0.553 4.513 3.960 0.000 0.000 0.303 149 G C 0.625 175.543 174.900 0.029 0.000 1.032 149 G CA 0.627 45.716 45.100 -0.018 0.000 1.137 149 G HN 0.832 nan 8.290 nan 0.000 0.430 150 G N 1.723 110.552 108.800 0.049 0.000 2.335 150 G HA2 0.047 4.007 3.960 0.000 0.000 0.592 150 G HA3 0.047 4.007 3.960 0.000 0.000 0.592 150 G C -0.534 174.421 174.900 0.092 0.000 1.442 150 G CA -1.117 44.036 45.100 0.089 0.000 0.976 150 G HN 0.620 nan 8.290 nan 0.000 0.652 151 E N -0.064 120.195 120.200 0.097 0.000 2.392 151 E HA 0.240 4.590 4.350 0.000 0.000 0.264 151 E C 1.022 177.698 176.600 0.127 0.000 1.024 151 E CA -0.196 56.273 56.400 0.115 0.000 0.903 151 E CB 0.884 30.645 29.700 0.101 0.000 0.963 151 E HN 0.479 nan 8.360 nan 0.000 0.432 152 F N 3.974 123.943 119.950 0.031 0.000 2.087 152 F HA -0.289 4.238 4.527 0.000 0.000 0.299 152 F C 1.501 177.316 175.800 0.025 0.000 1.100 152 F CA 1.988 60.002 58.000 0.023 0.000 1.226 152 F CB 0.128 39.134 39.000 0.010 0.000 0.983 152 F HN 0.494 nan 8.300 nan 0.000 0.479 153 D N 0.285 120.738 120.400 0.088 0.000 2.265 153 D HA -0.196 4.444 4.640 0.000 0.000 0.208 153 D C 2.136 178.387 176.300 -0.081 0.000 0.977 153 D CA 1.104 55.091 54.000 -0.021 0.000 0.871 153 D CB -0.340 40.505 40.800 0.075 0.000 0.925 153 D HN 0.425 nan 8.370 nan 0.000 0.485 154 K N 0.489 120.866 120.400 -0.038 0.000 2.067 154 K HA 0.019 4.339 4.320 0.000 0.000 0.203 154 K C 2.272 178.852 176.600 -0.034 0.000 1.048 154 K CA 0.193 56.474 56.287 -0.009 0.000 0.954 154 K CB 0.033 32.561 32.500 0.046 0.000 0.737 154 K HN 0.080 nan 8.250 nan 0.000 0.444 155 L N 0.780 121.965 121.223 -0.064 0.000 2.093 155 L HA -0.081 4.259 4.340 0.000 0.000 0.208 155 L C 2.400 179.213 176.870 -0.096 0.000 1.085 155 L CA 1.081 55.889 54.840 -0.054 0.000 0.755 155 L CB -0.465 41.562 42.059 -0.052 0.000 0.904 155 L HN 0.192 nan 8.230 nan 0.000 0.435 156 A N -0.117 122.513 122.820 -0.316 0.000 2.239 156 A HA -0.109 4.211 4.320 0.000 0.000 0.209 156 A C 2.052 179.615 177.584 -0.035 0.000 1.171 156 A CA 0.796 52.662 52.037 -0.286 0.000 0.768 156 A CB -0.387 17.970 19.000 -1.071 0.000 0.790 156 A HN 0.331 nan 8.150 nan 0.000 0.478 157 K N 0.529 120.911 120.400 -0.030 0.000 2.504 157 K HA -0.064 4.256 4.320 0.000 0.000 0.195 157 K C 0.227 176.864 176.600 0.061 0.000 1.036 157 K CA 0.196 56.491 56.287 0.013 0.000 0.984 157 K CB -0.061 32.440 32.500 0.001 0.000 0.788 157 K HN 0.463 nan 8.250 nan 0.000 0.488 158 D N 2.013 122.476 120.400 0.106 0.000 2.772 158 D HA -0.142 4.498 4.640 0.000 0.000 0.227 158 D C 0.936 177.281 176.300 0.076 0.000 1.114 158 D CA 0.543 54.600 54.000 0.095 0.000 0.832 158 D CB 0.847 41.750 40.800 0.172 0.000 1.154 158 D HN -0.098 nan 8.370 nan 0.000 0.514 159 K N 3.727 124.103 120.400 -0.039 0.000 2.218 159 K HA -0.190 4.130 4.320 0.000 0.000 0.205 159 K C 1.170 177.729 176.600 -0.069 0.000 1.046 159 K CA 1.704 57.951 56.287 -0.066 0.000 0.933 159 K CB -0.160 32.243 32.500 -0.162 0.000 0.728 159 K HN 0.491 nan 8.250 nan 0.000 0.454 160 N N -0.845 117.759 118.700 -0.159 0.000 2.573 160 N HA -0.054 4.686 4.740 0.000 0.000 0.187 160 N C 0.341 175.734 175.510 -0.196 0.000 1.107 160 N CA 0.370 53.197 53.050 -0.371 0.000 0.918 160 N CB -0.053 37.847 38.487 -0.978 0.000 0.966 160 N HN 0.077 nan 8.380 nan 0.000 0.448 161 F N 1.243 121.233 119.950 0.067 0.000 2.797 161 F HA 0.102 4.629 4.527 0.000 0.000 0.302 161 F C 0.422 176.270 175.800 0.079 0.000 1.130 161 F CA -0.461 57.634 58.000 0.159 0.000 1.387 161 F CB -0.285 38.815 39.000 0.166 0.000 1.107 161 F HN -0.122 nan 8.300 nan 0.000 0.577 162 D N 1.151 121.660 120.400 0.183 0.000 2.533 162 D HA -0.072 4.568 4.640 0.000 0.000 0.236 162 D C 0.793 177.156 176.300 0.106 0.000 1.137 162 D CA 0.774 54.837 54.000 0.105 0.000 0.867 162 D CB 0.116 40.936 40.800 0.035 0.000 1.170 162 D HN 0.102 nan 8.370 nan 0.000 0.474 163 N N 0.703 119.459 118.700 0.093 0.000 2.800 163 N HA -0.212 4.528 4.740 0.000 0.000 0.250 163 N C -0.589 174.994 175.510 0.122 0.000 1.078 163 N CA 0.668 53.768 53.050 0.083 0.000 0.804 163 N CB -1.284 37.235 38.487 0.054 0.000 1.135 163 N HN 0.480 nan 8.380 nan 0.000 0.565 164 I N 0.807 121.488 120.570 0.185 0.000 2.530 164 I HA 0.144 4.314 4.170 0.000 0.000 0.297 164 I C 0.351 176.584 176.117 0.193 0.000 1.011 164 I CA -0.752 60.695 61.300 0.245 0.000 1.107 164 I CB 1.732 39.999 38.000 0.445 0.000 1.285 164 I HN -0.243 nan 8.210 nan 0.000 0.436 165 Q N 5.684 125.584 119.800 0.167 0.000 2.431 165 Q HA 0.042 4.382 4.340 0.000 0.000 0.234 165 Q C 0.769 176.842 176.000 0.121 0.000 1.203 165 Q CA 0.061 55.923 55.803 0.098 0.000 0.902 165 Q CB 0.456 29.230 28.738 0.060 0.000 1.455 165 Q HN 0.606 nan 8.270 nan 0.000 0.515 166 K N 0.298 120.735 120.400 0.062 0.000 2.426 166 K HA 0.112 4.432 4.320 0.000 0.000 0.193 166 K C 1.418 178.065 176.600 0.080 0.000 1.028 166 K CA 0.725 57.028 56.287 0.027 0.000 1.047 166 K CB 0.195 32.392 32.500 -0.505 0.000 0.821 166 K HN 0.265 nan 8.250 nan 0.000 0.513 167 A N 3.207 126.030 122.820 0.005 0.000 1.917 167 A HA -0.211 4.109 4.320 0.000 0.000 0.219 167 A C 2.368 179.836 177.584 -0.194 0.000 1.182 167 A CA 2.038 54.042 52.037 -0.055 0.000 0.633 167 A CB -0.778 18.191 19.000 -0.050 0.000 0.819 167 A HN 0.647 nan 8.150 nan 0.000 0.448 168 M N -2.311 117.136 119.600 -0.254 0.000 2.346 168 M HA -0.148 4.332 4.480 0.000 0.000 0.263 168 M C 1.541 177.576 176.300 -0.442 0.000 1.064 168 M CA 1.802 56.882 55.300 -0.368 0.000 1.083 168 M CB -0.791 31.533 32.600 -0.459 0.000 1.399 168 M HN 0.379 nan 8.290 nan 0.000 0.435 169 Y N 1.505 121.744 120.300 -0.102 0.000 2.529 169 Y HA 0.050 4.600 4.550 0.000 0.000 0.290 169 Y C 2.573 178.126 175.900 -0.578 0.000 1.177 169 Y CA 0.627 58.672 58.100 -0.092 0.000 1.305 169 Y CB -0.164 38.474 38.460 0.296 0.000 1.047 169 Y HN 0.535 nan 8.280 nan 0.000 0.522 170 S N -0.983 114.173 115.700 -0.908 0.000 2.593 170 S HA 0.041 4.511 4.470 0.000 0.000 0.217 170 S C 0.351 174.697 174.600 -0.424 0.000 0.966 170 S CA -0.365 57.129 58.200 -1.175 0.000 0.914 170 S CB -0.222 62.282 63.200 -1.159 0.000 0.776 170 S HN 0.350 nan 8.310 nan 0.000 0.523 171 Q N 0.534 120.178 119.800 -0.261 0.000 2.267 171 Q HA 0.342 4.682 4.340 0.000 0.000 0.255 171 Q C 0.224 176.217 176.000 -0.012 0.000 0.923 171 Q CA -0.584 55.160 55.803 -0.098 0.000 0.925 171 Q CB 0.758 29.443 28.738 -0.088 0.000 1.195 171 Q HN 0.311 nan 8.270 nan 0.000 0.417 172 F N 3.142 123.046 119.950 -0.076 0.000 2.063 172 F HA -0.306 4.221 4.527 0.000 0.000 0.298 172 F C 1.389 177.182 175.800 -0.011 0.000 1.105 172 F CA 2.230 60.207 58.000 -0.038 0.000 1.215 172 F CB 0.265 39.249 39.000 -0.028 0.000 0.972 172 F HN 0.630 nan 8.300 nan 0.000 0.483 173 E N -0.106 120.066 120.200 -0.046 0.000 2.333 173 E HA -0.142 4.208 4.350 0.000 0.000 0.198 173 E C 1.253 177.786 176.600 -0.112 0.000 1.007 173 E CA 1.067 57.392 56.400 -0.125 0.000 0.845 173 E CB -0.358 29.347 29.700 0.009 0.000 0.766 173 E HN 0.421 nan 8.360 nan 0.000 0.507 174 N N -0.128 118.535 118.700 -0.063 0.000 2.230 174 N HA 0.028 4.768 4.740 0.000 0.000 0.202 174 N C -0.490 175.112 175.510 0.154 0.000 1.119 174 N CA 0.138 53.217 53.050 0.049 0.000 0.851 174 N CB 0.535 39.042 38.487 0.032 0.000 0.990 174 N HN -0.021 nan 8.380 nan 0.000 0.497 175 T N 2.155 116.698 114.554 -0.018 0.000 2.933 175 T HA 0.116 4.466 4.350 0.000 0.000 0.306 175 T C -0.002 174.755 174.700 0.095 0.000 1.045 175 T CA 0.537 62.623 62.100 -0.023 0.000 1.143 175 T CB -0.208 68.546 68.868 -0.190 0.000 1.003 175 T HN 0.244 nan 8.240 nan 0.000 0.540 176 F N 1.790 121.722 119.950 -0.029 0.000 2.613 176 F HA 0.807 5.334 4.527 0.000 0.000 0.310 176 F C -0.988 174.731 175.800 -0.134 0.000 1.085 176 F CA -1.714 56.229 58.000 -0.095 0.000 0.945 176 F CB 1.615 40.536 39.000 -0.133 0.000 1.298 176 F HN 0.593 nan 8.300 nan 0.000 0.455 177 M N 4.072 123.690 119.600 0.029 0.000 2.520 177 M HA 0.769 5.249 4.480 0.000 0.000 0.280 177 M C -1.815 174.382 176.300 -0.172 0.000 1.232 177 M CA -0.789 54.420 55.300 -0.152 0.000 0.892 177 M CB 2.951 35.416 32.600 -0.226 0.000 1.728 177 M HN 1.039 nan 8.290 nan 0.000 0.475 178 M N 0.344 119.773 119.600 -0.285 0.000 2.755 178 M HA 0.696 5.176 4.480 0.000 0.000 0.273 178 M C -2.205 173.796 176.300 -0.499 0.000 1.278 178 M CA -0.814 54.267 55.300 -0.364 0.000 0.819 178 M CB 2.337 34.891 32.600 -0.077 0.000 1.694 178 M HN 0.762 nan 8.290 nan 0.000 0.460 179 Y N 0.584 120.944 120.300 0.100 0.000 2.429 179 Y HA 0.720 5.270 4.550 0.000 0.000 0.342 179 Y C -0.998 174.972 175.900 0.117 0.000 1.004 179 Y CA -0.985 57.175 58.100 0.100 0.000 1.075 179 Y CB 2.151 40.659 38.460 0.079 0.000 1.214 179 Y HN 0.588 nan 8.280 nan 0.000 0.455 180 L N 6.791 128.188 121.223 0.291 0.000 2.401 180 L HA 0.583 4.923 4.340 0.000 0.000 0.263 180 L C -2.888 174.132 176.870 0.250 0.000 1.004 180 L CA -2.344 52.637 54.840 0.235 0.000 0.881 180 L CB 1.037 43.215 42.059 0.197 0.000 1.219 180 L HN 0.266 nan 8.230 nan 0.000 0.441 181 P HA 0.408 nan 4.420 nan 0.000 0.285 181 P C -1.428 176.062 177.300 0.317 0.000 1.259 181 P CA -0.338 62.894 63.100 0.220 0.000 0.794 181 P CB 0.982 32.789 31.700 0.178 0.000 0.940 182 R N 2.551 123.206 120.500 0.258 0.000 2.740 182 R HA 0.827 5.167 4.340 0.000 0.000 0.273 182 R C -0.308 176.126 176.300 0.224 0.000 0.998 182 R CA -1.069 55.195 56.100 0.274 0.000 0.900 182 R CB 1.426 31.855 30.300 0.215 0.000 1.223 182 R HN 0.416 nan 8.270 nan 0.000 0.466 183 L N -1.823 119.521 121.223 0.201 0.000 2.305 183 L HA 0.747 5.087 4.340 0.000 0.000 0.239 183 L C -0.453 176.474 176.870 0.095 0.000 1.146 183 L CA -1.285 53.669 54.840 0.190 0.000 1.038 183 L CB 0.827 43.017 42.059 0.218 0.000 1.591 183 L HN 0.752 nan 8.230 nan 0.000 0.438 184 C N 0.601 119.941 119.300 0.066 0.000 2.605 184 C HA 0.326 4.786 4.460 0.000 0.000 0.404 184 C C 1.487 176.422 174.990 -0.091 0.000 1.284 184 C CA -0.109 58.829 59.018 -0.133 0.000 2.199 184 C CB 0.309 27.840 27.740 -0.348 0.000 2.647 184 C HN 0.828 nan 8.230 nan 0.000 0.604 185 E N 1.447 121.501 120.200 -0.243 0.000 2.435 185 E HA 0.001 4.351 4.350 0.000 0.000 0.195 185 E C 0.476 177.046 176.600 -0.050 0.000 1.029 185 E CA 0.344 56.660 56.400 -0.140 0.000 0.865 185 E CB -0.326 29.183 29.700 -0.317 0.000 0.833 185 E HN 0.844 nan 8.360 nan 0.000 0.510 186 H N -0.227 118.775 119.070 -0.115 0.000 2.506 186 H HA -0.163 4.393 4.556 0.000 0.000 0.323 186 H C 0.194 175.455 175.328 -0.112 0.000 1.076 186 H CA 0.506 56.464 56.048 -0.149 0.000 1.108 186 H CB -2.376 27.209 29.762 -0.295 0.000 1.569 186 H HN 0.198 nan 8.280 nan 0.000 0.399 187 C N 0.709 120.000 119.300 -0.014 0.000 2.741 187 C HA -0.015 4.446 4.460 0.000 0.000 0.403 187 C C 2.689 177.674 174.990 -0.007 0.000 1.282 187 C CA -0.531 58.511 59.018 0.039 0.000 2.053 187 C CB 0.098 27.914 27.740 0.127 0.000 2.731 187 C HN 0.596 nan 8.230 nan 0.000 0.680 188 L N 1.130 122.331 121.223 -0.037 0.000 2.270 188 L HA 0.005 4.345 4.340 0.000 0.000 0.210 188 L C 1.152 178.009 176.870 -0.021 0.000 1.104 188 L CA 1.265 56.024 54.840 -0.136 0.000 0.804 188 L CB -0.412 41.510 42.059 -0.228 0.000 0.937 188 L HN 0.755 nan 8.230 nan 0.000 0.450 189 N N 0.346 119.074 118.700 0.048 0.000 2.757 189 N HA 0.168 4.908 4.740 0.000 0.000 0.296 189 N C -2.575 173.124 175.510 0.314 0.000 1.874 189 N CA -2.086 51.016 53.050 0.087 0.000 0.885 189 N CB 0.654 39.084 38.487 -0.095 0.000 1.242 189 N HN -0.101 nan 8.380 nan 0.000 0.488 190 P HA 0.043 nan 4.420 nan 0.000 0.263 190 P C 0.390 177.898 177.300 0.348 0.000 1.195 190 P CA 0.075 63.337 63.100 0.270 0.000 0.762 190 P CB 1.399 33.171 31.700 0.119 0.000 0.799 191 A N 3.877 126.835 122.820 0.229 0.000 1.968 191 A HA -0.154 4.167 4.320 0.000 0.000 0.217 191 A C 2.275 179.762 177.584 -0.163 0.000 1.169 191 A CA 1.511 53.427 52.037 -0.201 0.000 0.638 191 A CB -1.519 17.231 19.000 -0.417 0.000 0.812 191 A HN 0.741 nan 8.150 nan 0.000 0.446 192 C N -1.823 117.446 119.300 -0.052 0.000 2.429 192 C HA -0.032 4.428 4.460 0.000 0.000 0.277 192 C C 2.317 177.299 174.990 -0.014 0.000 1.262 192 C CA 0.845 59.834 59.018 -0.048 0.000 1.733 192 C CB -1.623 26.091 27.740 -0.042 0.000 2.010 192 C HN 0.288 nan 8.230 nan 0.000 0.483 193 V N 2.233 122.164 119.914 0.028 0.000 2.343 193 V HA -0.146 3.974 4.120 0.000 0.000 0.247 193 V C 3.169 179.305 176.094 0.070 0.000 1.051 193 V CA 2.394 64.733 62.300 0.064 0.000 1.036 193 V CB -1.368 30.516 31.823 0.102 0.000 0.654 193 V HN 0.728 nan 8.190 nan 0.000 0.451 194 A N 0.291 123.148 122.820 0.061 0.000 2.066 194 A HA -0.115 4.205 4.320 0.000 0.000 0.218 194 A C 2.215 179.765 177.584 -0.057 0.000 1.157 194 A CA 1.800 53.862 52.037 0.041 0.000 0.670 194 A CB -0.546 18.476 19.000 0.036 0.000 0.804 194 A HN 0.627 nan 8.150 nan 0.000 0.453 195 T N -4.375 110.122 114.554 -0.095 0.000 3.069 195 T HA 0.176 4.526 4.350 0.000 0.000 0.252 195 T C 0.461 175.152 174.700 -0.015 0.000 1.053 195 T CA 0.214 62.260 62.100 -0.090 0.000 0.964 195 T CB -1.076 67.706 68.868 -0.144 0.000 1.005 195 T HN 0.338 nan 8.240 nan 0.000 0.532 196 C N 3.872 123.190 119.300 0.029 0.000 2.256 196 C HA 0.495 4.955 4.460 0.000 0.000 0.333 196 C C -0.995 174.064 174.990 0.114 0.000 1.183 196 C CA -1.946 57.128 59.018 0.093 0.000 1.692 196 C CB 0.320 28.123 27.740 0.105 0.000 2.274 196 C HN 0.297 nan 8.230 nan 0.000 0.509 197 P HA -0.119 nan 4.420 nan 0.000 0.219 197 P C 1.413 178.807 177.300 0.158 0.000 1.146 197 P CA 1.657 64.792 63.100 0.059 0.000 0.808 197 P CB 0.057 31.664 31.700 -0.156 0.000 0.779 198 S N -2.266 113.626 115.700 0.319 0.000 2.575 198 S HA 0.300 4.770 4.470 0.000 0.000 0.215 198 S C 1.564 176.265 174.600 0.168 0.000 0.966 198 S CA 0.312 58.683 58.200 0.285 0.000 0.911 198 S CB -1.081 62.329 63.200 0.351 0.000 0.780 198 S HN 0.274 nan 8.310 nan 0.000 0.514 199 G N 0.863 109.749 108.800 0.145 0.000 2.198 199 G HA2 -0.202 3.758 3.960 0.000 0.000 0.260 199 G HA3 -0.202 3.758 3.960 0.000 0.000 0.260 199 G C 0.762 175.740 174.900 0.130 0.000 1.025 199 G CA 0.123 45.295 45.100 0.119 0.000 0.769 199 G HN 1.198 nan 8.290 nan 0.000 0.507 200 A N -0.946 121.956 122.820 0.136 0.000 2.169 200 A HA 0.581 4.901 4.320 0.000 0.000 0.212 200 A C 1.175 178.876 177.584 0.195 0.000 1.153 200 A CA 0.773 52.897 52.037 0.144 0.000 0.756 200 A CB 0.094 19.153 19.000 0.099 0.000 0.813 200 A HN 0.731 nan 8.150 nan 0.000 0.471 201 I N 0.415 121.078 120.570 0.155 0.000 2.392 201 I HA 0.478 4.648 4.170 0.000 0.000 0.295 201 I C -0.446 175.775 176.117 0.174 0.000 0.985 201 I CA -0.878 60.479 61.300 0.094 0.000 1.221 201 I CB 1.043 39.059 38.000 0.026 0.000 1.366 201 I HN 0.442 nan 8.210 nan 0.000 0.467 202 Y N 3.118 123.426 120.300 0.013 0.000 2.615 202 Y HA 0.608 5.158 4.550 0.000 0.000 0.341 202 Y C -1.081 174.829 175.900 0.017 0.000 1.089 202 Y CA -1.479 56.632 58.100 0.019 0.000 1.049 202 Y CB 1.217 39.683 38.460 0.010 0.000 1.296 202 Y HN 0.371 nan 8.280 nan 0.000 0.470 203 K N 2.143 122.627 120.400 0.140 0.000 2.185 203 K HA 0.487 4.807 4.320 0.000 0.000 0.269 203 K C -0.867 175.839 176.600 0.177 0.000 0.987 203 K CA -0.735 55.595 56.287 0.072 0.000 0.865 203 K CB 0.926 33.482 32.500 0.093 0.000 1.090 203 K HN 0.850 nan 8.250 nan 0.000 0.450 204 R N 2.535 123.097 120.500 0.105 0.000 2.491 204 R HA -0.017 4.323 4.340 0.000 0.000 0.283 204 R C 1.012 177.378 176.300 0.108 0.000 1.072 204 R CA 0.017 56.206 56.100 0.148 0.000 1.048 204 R CB 0.758 31.094 30.300 0.060 0.000 0.983 204 R HN 0.765 nan 8.270 nan 0.000 0.450 205 E N 2.660 122.918 120.200 0.096 0.000 2.047 205 E HA -0.227 4.123 4.350 0.000 0.000 0.191 205 E C 1.330 177.956 176.600 0.045 0.000 0.987 205 E CA 1.312 57.753 56.400 0.068 0.000 0.799 205 E CB 0.282 30.005 29.700 0.039 0.000 0.752 205 E HN 0.657 nan 8.360 nan 0.000 0.449 206 E N 0.751 120.974 120.200 0.037 0.000 2.274 206 E HA -0.182 4.168 4.350 0.000 0.000 0.194 206 E C 0.533 177.153 176.600 0.035 0.000 0.996 206 E CA 1.572 57.989 56.400 0.029 0.000 0.840 206 E CB 0.064 29.787 29.700 0.039 0.000 0.772 206 E HN 0.401 nan 8.360 nan 0.000 0.491 207 D N -2.055 118.369 120.400 0.039 0.000 2.530 207 D HA 0.170 4.810 4.640 0.000 0.000 0.253 207 D C 1.147 177.449 176.300 0.004 0.000 1.338 207 D CA 0.254 54.270 54.000 0.027 0.000 0.806 207 D CB -0.026 40.791 40.800 0.029 0.000 1.160 207 D HN 0.183 nan 8.370 nan 0.000 0.514 208 G N 0.676 109.503 108.800 0.044 0.000 2.175 208 G HA2 -0.279 3.682 3.960 0.000 0.000 0.265 208 G HA3 -0.279 3.682 3.960 0.000 0.000 0.265 208 G C 0.083 174.949 174.900 -0.057 0.000 0.979 208 G CA 0.441 45.562 45.100 0.034 0.000 0.663 208 G HN 0.391 nan 8.290 nan 0.000 0.533 209 I N 0.842 121.354 120.570 -0.097 0.000 2.529 209 I HA 0.276 4.446 4.170 0.000 0.000 0.284 209 I C 0.950 177.056 176.117 -0.018 0.000 1.082 209 I CA -0.813 60.407 61.300 -0.133 0.000 1.406 209 I CB 1.190 39.108 38.000 -0.136 0.000 1.405 209 I HN -0.111 nan 8.210 nan 0.000 0.548 210 V N 7.875 127.905 119.914 0.193 0.000 2.383 210 V HA 0.419 4.539 4.120 0.000 0.000 0.275 210 V C 0.305 176.295 176.094 -0.173 0.000 1.036 210 V CA -0.494 61.772 62.300 -0.058 0.000 0.889 210 V CB 1.393 33.168 31.823 -0.079 0.000 0.985 210 V HN 0.441 nan 8.190 nan 0.000 0.459 211 L N 5.446 126.394 121.223 -0.459 0.000 2.341 211 L HA 0.644 4.984 4.340 0.000 0.000 0.267 211 L C -0.630 176.005 176.870 -0.392 0.000 1.009 211 L CA -0.757 53.818 54.840 -0.442 0.000 0.819 211 L CB 2.621 44.338 42.059 -0.570 0.000 1.323 211 L HN 0.427 nan 8.230 nan 0.000 0.425 212 I N 1.492 121.953 120.570 -0.181 0.000 2.307 212 I HA 0.118 4.288 4.170 0.000 0.000 0.289 212 I C -0.175 175.951 176.117 0.015 0.000 1.021 212 I CA -0.428 60.837 61.300 -0.060 0.000 1.224 212 I CB 1.226 39.205 38.000 -0.035 0.000 1.376 212 I HN 0.534 nan 8.210 nan 0.000 0.470 213 D N 6.716 127.191 120.400 0.126 0.000 2.412 213 D HA -0.048 4.592 4.640 0.000 0.000 0.257 213 D C 0.927 177.276 176.300 0.082 0.000 1.217 213 D CA 0.286 54.392 54.000 0.176 0.000 0.897 213 D CB 1.129 42.071 40.800 0.236 0.000 1.132 213 D HN 0.419 nan 8.370 nan 0.000 0.493 214 Q N 2.830 122.667 119.800 0.063 0.000 2.436 214 Q HA -0.082 4.258 4.340 0.000 0.000 0.209 214 Q C 0.709 176.717 176.000 0.014 0.000 0.965 214 Q CA 0.726 56.545 55.803 0.027 0.000 0.910 214 Q CB 0.248 29.001 28.738 0.025 0.000 0.980 214 Q HN 0.569 nan 8.270 nan 0.000 0.491 215 D N 0.235 120.651 120.400 0.027 0.000 2.144 215 D HA -0.062 4.578 4.640 0.000 0.000 0.207 215 D C 1.570 177.872 176.300 0.004 0.000 0.970 215 D CA 0.816 54.824 54.000 0.013 0.000 0.853 215 D CB 0.280 41.092 40.800 0.020 0.000 1.007 215 D HN -0.053 nan 8.370 nan 0.000 0.469 216 K N 0.305 120.717 120.400 0.020 0.000 2.288 216 K HA 0.012 4.332 4.320 0.000 0.000 0.201 216 K C 0.746 177.346 176.600 -0.001 0.000 1.048 216 K CA -0.082 56.216 56.287 0.018 0.000 0.956 216 K CB -0.879 31.646 32.500 0.042 0.000 0.746 216 K HN 0.207 nan 8.250 nan 0.000 0.461 217 C N 2.432 121.728 119.300 -0.007 0.000 2.657 217 C HA 0.111 4.571 4.460 0.000 0.000 0.420 217 C C 1.358 176.262 174.990 -0.144 0.000 1.323 217 C CA -0.283 58.708 59.018 -0.044 0.000 1.894 217 C CB -0.106 27.622 27.740 -0.019 0.000 2.681 217 C HN 0.335 nan 8.230 nan 0.000 0.613 218 R N 2.901 123.215 120.500 -0.311 0.000 2.437 218 R HA 0.210 4.550 4.340 0.000 0.000 0.257 218 R C 1.486 177.373 176.300 -0.689 0.000 0.927 218 R CA 0.770 56.510 56.100 -0.600 0.000 1.078 218 R CB -0.047 29.652 30.300 -1.001 0.000 1.161 218 R HN 1.283 nan 8.270 nan 0.000 0.529 219 G N 0.999 109.594 108.800 -0.342 0.000 2.176 219 G HA2 -0.253 3.707 3.960 0.000 0.000 0.252 219 G HA3 -0.253 3.707 3.960 0.000 0.000 0.252 219 G C 0.499 175.401 174.900 0.004 0.000 1.024 219 G CA 0.361 45.431 45.100 -0.050 0.000 0.755 219 G HN 0.517 nan 8.290 nan 0.000 0.507 220 W N 0.031 121.391 121.300 0.100 0.000 2.525 220 W HA 0.126 4.786 4.660 0.000 0.000 0.259 220 W C 1.869 178.389 176.519 0.001 0.000 1.253 220 W CA -0.067 57.300 57.345 0.038 0.000 1.262 220 W CB 0.076 29.545 29.460 0.015 0.000 1.122 220 W HN 0.701 nan 8.180 nan 0.000 0.607 221 R N -0.724 119.905 120.500 0.216 0.000 3.405 221 R HA -0.280 4.060 4.340 0.000 0.000 0.258 221 R C 0.279 176.617 176.300 0.063 0.000 1.030 221 R CA 1.502 57.653 56.100 0.084 0.000 0.691 221 R CB -2.628 27.566 30.300 -0.176 0.000 1.093 221 R HN 0.176 nan 8.270 nan 0.000 0.448 222 M N -0.823 118.836 119.600 0.098 0.000 2.545 222 M HA 0.109 4.589 4.480 0.000 0.000 0.264 222 M C 2.385 178.701 176.300 0.025 0.000 1.155 222 M CA 1.084 56.412 55.300 0.047 0.000 1.162 222 M CB -1.051 31.568 32.600 0.031 0.000 1.330 222 M HN 0.591 nan 8.290 nan 0.000 0.479 223 C N 0.402 119.727 119.300 0.041 0.000 2.403 223 C HA -0.111 4.349 4.460 0.000 0.000 0.277 223 C C 2.559 177.541 174.990 -0.013 0.000 1.248 223 C CA 0.281 59.303 59.018 0.007 0.000 1.762 223 C CB -1.774 25.982 27.740 0.026 0.000 2.014 223 C HN 0.473 nan 8.230 nan 0.000 0.486 224 I N 1.585 122.165 120.570 0.017 0.000 2.264 224 I HA -0.191 3.979 4.170 0.000 0.000 0.248 224 I C 2.882 178.986 176.117 -0.022 0.000 1.111 224 I CA 2.108 63.411 61.300 0.004 0.000 1.382 224 I CB -0.705 37.333 38.000 0.064 0.000 1.060 224 I HN 0.400 nan 8.210 nan 0.000 0.418 225 T N 0.139 114.693 114.554 -0.001 0.000 2.851 225 T HA -0.040 4.310 4.350 0.000 0.000 0.262 225 T C 1.935 176.588 174.700 -0.078 0.000 1.043 225 T CA 1.288 63.389 62.100 0.000 0.000 1.140 225 T CB -0.501 68.406 68.868 0.065 0.000 0.872 225 T HN 0.555 nan 8.240 nan 0.000 0.446 226 G N 0.436 109.179 108.800 -0.096 0.000 2.440 226 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 226 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 226 G C 1.014 175.805 174.900 -0.181 0.000 1.154 226 G CA 0.662 45.660 45.100 -0.170 0.000 0.767 226 G HN 0.595 nan 8.290 nan 0.000 0.552 227 C N 3.462 122.689 119.300 -0.123 0.000 2.663 227 C HA 0.343 4.803 4.460 0.000 0.000 0.398 227 C C -0.024 174.882 174.990 -0.139 0.000 1.356 227 C CA -1.294 57.674 59.018 -0.083 0.000 1.629 227 C CB 0.747 28.452 27.740 -0.059 0.000 2.402 227 C HN 0.330 nan 8.230 nan 0.000 0.598 228 P HA -0.035 nan 4.420 nan 0.000 0.241 228 P C 0.299 177.382 177.300 -0.363 0.000 1.191 228 P CA 1.236 64.031 63.100 -0.510 0.000 0.771 228 P CB -0.058 31.035 31.700 -1.011 0.000 0.929 229 Y N -0.104 120.202 120.300 0.009 0.000 2.457 229 Y HA 0.225 4.775 4.550 0.000 0.000 0.263 229 Y C 0.995 176.710 175.900 -0.309 0.000 1.164 229 Y CA -0.215 57.875 58.100 -0.017 0.000 1.274 229 Y CB -0.015 38.427 38.460 -0.029 0.000 1.097 229 Y HN -0.243 nan 8.280 nan 0.000 0.523 230 K N 0.859 121.191 120.400 -0.113 0.000 3.148 230 K HA -0.218 4.102 4.320 0.000 0.000 0.267 230 K C 0.092 176.479 176.600 -0.354 0.000 0.996 230 K CA 0.391 56.531 56.287 -0.246 0.000 0.737 230 K CB -1.089 31.235 32.500 -0.292 0.000 1.308 230 K HN 0.334 nan 8.250 nan 0.000 0.470 231 K N 0.020 120.251 120.400 -0.282 0.000 2.373 231 K HA 0.202 4.522 4.320 0.000 0.000 0.202 231 K C 0.553 176.893 176.600 -0.433 0.000 1.025 231 K CA -0.142 55.954 56.287 -0.320 0.000 1.115 231 K CB 0.599 33.030 32.500 -0.114 0.000 0.858 231 K HN 0.127 nan 8.250 nan 0.000 0.525 232 I N 1.403 121.707 120.570 -0.442 0.000 2.354 232 I HA 0.234 4.405 4.170 0.000 0.000 0.292 232 I C -0.433 175.463 176.117 -0.367 0.000 0.989 232 I CA -1.017 60.118 61.300 -0.276 0.000 1.188 232 I CB 0.529 38.461 38.000 -0.114 0.000 1.342 232 I HN -0.048 nan 8.210 nan 0.000 0.457 233 Y N 5.317 125.680 120.300 0.106 0.000 2.364 233 Y HA 0.366 4.916 4.550 0.000 0.000 0.340 233 Y C -0.008 176.022 175.900 0.216 0.000 0.975 233 Y CA -0.859 57.321 58.100 0.132 0.000 1.089 233 Y CB 1.703 40.148 38.460 -0.026 0.000 1.192 233 Y HN 0.389 nan 8.280 nan 0.000 0.454 234 F N 4.323 124.443 119.950 0.282 0.000 2.456 234 F HA 0.207 4.734 4.527 0.000 0.000 0.358 234 F C 0.278 176.246 175.800 0.280 0.000 1.095 234 F CA -0.602 57.539 58.000 0.235 0.000 1.216 234 F CB 0.494 39.628 39.000 0.223 0.000 1.125 234 F HN 0.489 nan 8.300 nan 0.000 0.549 235 N N 7.800 126.234 118.700 -0.444 0.000 2.469 235 N HA -0.015 4.725 4.740 0.000 0.000 0.239 235 N C 0.991 176.082 175.510 -0.699 0.000 1.053 235 N CA -0.510 52.290 53.050 -0.417 0.000 0.937 235 N CB 0.227 38.488 38.487 -0.376 0.000 1.163 235 N HN 0.856 nan 8.380 nan 0.000 0.509 236 W N 3.868 125.031 121.300 -0.228 0.000 2.468 236 W HA -0.053 4.607 4.660 0.000 0.000 0.262 236 W C 0.970 177.441 176.519 -0.081 0.000 1.241 236 W CA 0.065 57.365 57.345 -0.075 0.000 1.232 236 W CB -0.181 29.330 29.460 0.085 0.000 1.124 236 W HN 0.485 nan 8.180 nan 0.000 0.597 237 K N 1.834 121.928 120.400 -0.509 0.000 2.121 237 K HA -0.106 4.214 4.320 0.000 0.000 0.203 237 K C 2.502 178.959 176.600 -0.239 0.000 1.041 237 K CA 1.723 57.771 56.287 -0.399 0.000 0.969 237 K CB -0.444 31.591 32.500 -0.774 0.000 0.799 237 K HN -0.004 nan 8.250 nan 0.000 0.456 238 S N -0.695 114.815 115.700 -0.316 0.000 2.489 238 S HA 0.087 4.557 4.470 0.000 0.000 0.228 238 S C 1.422 175.900 174.600 -0.203 0.000 0.995 238 S CA 0.707 58.773 58.200 -0.223 0.000 0.934 238 S CB -0.056 63.010 63.200 -0.222 0.000 0.771 238 S HN 0.608 nan 8.310 nan 0.000 0.522 239 G N 0.904 109.512 108.800 -0.319 0.000 2.155 239 G HA2 -0.255 3.705 3.960 0.000 0.000 0.257 239 G HA3 -0.255 3.705 3.960 0.000 0.000 0.257 239 G C -0.047 174.707 174.900 -0.244 0.000 0.983 239 G CA 0.593 45.556 45.100 -0.229 0.000 0.676 239 G HN 0.617 nan 8.290 nan 0.000 0.528 240 K N -0.113 120.066 120.400 -0.369 0.000 2.295 240 K HA 0.662 4.982 4.320 0.000 0.000 0.239 240 K C -0.157 176.335 176.600 -0.181 0.000 0.991 240 K CA -0.627 55.561 56.287 -0.164 0.000 0.845 240 K CB 1.707 34.141 32.500 -0.110 0.000 1.197 240 K HN 0.085 nan 8.250 nan 0.000 0.441 241 S N 0.931 116.651 115.700 0.033 0.000 2.616 241 S HA 0.293 4.763 4.470 0.000 0.000 0.277 241 S C -0.663 173.963 174.600 0.045 0.000 1.234 241 S CA -0.675 57.585 58.200 0.100 0.000 1.028 241 S CB 1.021 64.329 63.200 0.180 0.000 0.988 241 S HN 0.405 nan 8.310 nan 0.000 0.522 242 E N 0.591 120.842 120.200 0.086 0.000 2.393 242 E HA 0.580 4.930 4.350 0.000 0.000 0.273 242 E C -1.163 175.427 176.600 -0.017 0.000 0.918 242 E CA -0.938 55.510 56.400 0.079 0.000 0.773 242 E CB 2.177 32.007 29.700 0.217 0.000 1.275 242 E HN 0.637 nan 8.360 nan 0.000 0.451 243 K N -0.975 119.195 120.400 -0.383 0.000 2.578 243 K HA 0.420 4.740 4.320 0.000 0.000 0.287 243 K C -0.703 175.081 176.600 -1.360 0.000 1.010 243 K CA -0.947 54.859 56.287 -0.801 0.000 0.889 243 K CB 1.113 33.381 32.500 -0.386 0.000 1.514 243 K HN 0.608 nan 8.250 nan 0.000 0.424 244 C N 2.727 121.318 119.300 -1.181 0.000 2.465 244 C HA 0.101 4.561 4.460 0.000 0.000 0.402 244 C C 1.538 176.380 174.990 -0.246 0.000 1.448 244 C CA -0.336 58.321 59.018 -0.602 0.000 1.589 244 C CB -1.179 26.508 27.740 -0.088 0.000 2.535 244 C HN 0.758 nan 8.230 nan 0.000 0.600 245 I N 4.049 124.484 120.570 -0.226 0.000 3.914 245 I HA 0.332 4.502 4.170 0.000 0.000 0.333 245 I C 0.663 176.821 176.117 0.067 0.000 1.449 245 I CA -0.837 60.438 61.300 -0.041 0.000 1.135 245 I CB -1.955 35.964 38.000 -0.135 0.000 1.073 245 I HN 0.796 nan 8.210 nan 0.000 0.401 246 F N 1.939 121.796 119.950 -0.156 0.000 3.079 246 F HA -0.329 4.198 4.527 0.000 0.000 0.274 246 F C 1.173 176.875 175.800 -0.164 0.000 0.940 246 F CA 0.469 58.328 58.000 -0.235 0.000 0.932 246 F CB -1.899 36.753 39.000 -0.579 0.000 0.891 246 F HN 0.476 nan 8.300 nan 0.000 0.722 247 C N -0.031 119.126 119.300 -0.239 0.000 3.886 247 C HA -0.307 4.153 4.460 0.000 0.000 0.295 247 C C 2.084 176.996 174.990 -0.130 0.000 1.411 247 C CA 1.038 59.931 59.018 -0.207 0.000 2.059 247 C CB -3.062 24.618 27.740 -0.101 0.000 1.329 247 C HN 0.845 nan 8.230 nan 0.000 0.670 248 Y N -0.017 120.235 120.300 -0.080 0.000 2.241 248 Y HA -0.062 4.488 4.550 0.000 0.000 0.286 248 Y C -0.335 175.571 175.900 0.011 0.000 1.166 248 Y CA 1.685 59.775 58.100 -0.016 0.000 1.203 248 Y CB -1.904 36.543 38.460 -0.021 0.000 0.977 248 Y HN 0.353 nan 8.280 nan 0.000 0.529 249 P HA -0.123 nan 4.420 nan 0.000 0.218 249 P C 1.119 178.423 177.300 0.006 0.000 1.148 249 P CA 2.100 65.151 63.100 -0.081 0.000 0.822 249 P CB 0.015 31.651 31.700 -0.106 0.000 0.784 250 R N -1.053 119.445 120.500 -0.003 0.000 2.075 250 R HA 0.134 4.474 4.340 0.000 0.000 0.220 250 R C 2.375 178.674 176.300 -0.001 0.000 1.118 250 R CA 0.802 56.896 56.100 -0.009 0.000 0.986 250 R CB -0.881 29.398 30.300 -0.035 0.000 0.884 250 R HN 0.186 nan 8.270 nan 0.000 0.439 251 I N 1.624 122.202 120.570 0.014 0.000 2.194 251 I HA -0.291 3.879 4.170 0.000 0.000 0.246 251 I C 1.975 178.126 176.117 0.057 0.000 1.093 251 I CA 1.505 62.831 61.300 0.044 0.000 1.355 251 I CB -0.331 37.736 38.000 0.110 0.000 1.046 251 I HN 0.257 nan 8.210 nan 0.000 0.413 252 E N 0.517 120.767 120.200 0.082 0.000 2.219 252 E HA -0.229 4.121 4.350 0.000 0.000 0.198 252 E C 1.779 178.389 176.600 0.017 0.000 0.998 252 E CA 1.353 57.796 56.400 0.072 0.000 0.818 252 E CB -0.096 29.674 29.700 0.115 0.000 0.741 252 E HN 0.555 nan 8.360 nan 0.000 0.477 253 A N -0.754 122.070 122.820 0.007 0.000 2.430 253 A HA 0.427 4.747 4.320 0.000 0.000 0.243 253 A C 1.321 178.893 177.584 -0.021 0.000 1.254 253 A CA 0.528 52.553 52.037 -0.020 0.000 0.914 253 A CB 0.372 19.364 19.000 -0.013 0.000 0.998 253 A HN 0.269 nan 8.150 nan 0.000 0.515 254 G N -1.086 107.709 108.800 -0.008 0.000 2.141 254 G HA2 -0.182 3.778 3.960 0.000 0.000 0.231 254 G HA3 -0.182 3.778 3.960 0.000 0.000 0.231 254 G C -0.037 174.866 174.900 0.005 0.000 0.984 254 G CA 0.226 45.328 45.100 0.003 0.000 0.660 254 G HN 0.495 nan 8.290 nan 0.000 0.525 255 Q N 0.318 120.107 119.800 -0.018 0.000 2.205 255 Q HA 0.633 4.973 4.340 0.000 0.000 0.249 255 Q C -2.151 173.769 176.000 -0.134 0.000 0.948 255 Q CA -1.724 54.047 55.803 -0.053 0.000 0.895 255 Q CB 1.274 29.980 28.738 -0.053 0.000 1.249 255 Q HN 0.252 nan 8.270 nan 0.000 0.458 256 P HA 0.090 nan 4.420 nan 0.000 0.274 256 P C -0.715 176.359 177.300 -0.376 0.000 1.246 256 P CA -0.450 62.362 63.100 -0.480 0.000 0.795 256 P CB 0.375 31.406 31.700 -1.116 0.000 1.006 257 T N -2.201 112.100 114.554 -0.422 0.000 2.802 257 T HA 0.065 4.415 4.350 0.000 0.000 0.305 257 T C 1.329 175.882 174.700 -0.245 0.000 1.053 257 T CA -0.430 61.457 62.100 -0.355 0.000 1.058 257 T CB -0.111 68.433 68.868 -0.539 0.000 0.988 257 T HN 0.035 nan 8.240 nan 0.000 0.539 258 V N 1.270 121.120 119.914 -0.107 0.000 2.295 258 V HA -0.203 3.917 4.120 0.000 0.000 0.246 258 V C 3.115 179.171 176.094 -0.064 0.000 1.049 258 V CA 2.223 64.484 62.300 -0.064 0.000 1.024 258 V CB -1.203 30.627 31.823 0.013 0.000 0.648 258 V HN 1.201 nan 8.190 nan 0.000 0.447 259 C N -1.302 117.978 119.300 -0.034 0.000 2.437 259 C HA -0.026 4.434 4.460 0.000 0.000 0.283 259 C C 2.778 177.746 174.990 -0.037 0.000 1.424 259 C CA 0.547 59.560 59.018 -0.007 0.000 1.782 259 C CB -1.314 26.450 27.740 0.041 0.000 1.833 259 C HN 0.468 nan 8.230 nan 0.000 0.532 260 S N 0.805 116.431 115.700 -0.123 0.000 2.356 260 S HA -0.089 4.381 4.470 0.000 0.000 0.219 260 S C 1.925 176.445 174.600 -0.135 0.000 1.036 260 S CA 1.220 59.351 58.200 -0.115 0.000 0.965 260 S CB -0.436 62.612 63.200 -0.252 0.000 0.864 260 S HN 0.801 nan 8.310 nan 0.000 0.471 261 E N 0.886 120.875 120.200 -0.352 0.000 2.150 261 E HA -0.135 4.215 4.350 0.000 0.000 0.193 261 E C 1.616 178.222 176.600 0.009 0.000 0.985 261 E CA 1.479 57.730 56.400 -0.248 0.000 0.814 261 E CB -0.003 29.544 29.700 -0.254 0.000 0.752 261 E HN 0.619 nan 8.360 nan 0.000 0.466 262 T N -1.832 112.713 114.554 -0.014 0.000 3.129 262 T HA 0.034 4.384 4.350 0.000 0.000 0.251 262 T C 0.860 175.584 174.700 0.040 0.000 1.117 262 T CA -0.134 61.977 62.100 0.018 0.000 1.034 262 T CB -0.569 68.297 68.868 -0.003 0.000 0.968 262 T HN 0.168 nan 8.240 nan 0.000 0.526 263 C N 2.820 122.156 119.300 0.059 0.000 2.667 263 C HA 0.335 4.795 4.460 0.000 0.000 0.392 263 C C 2.059 177.083 174.990 0.057 0.000 1.332 263 C CA -0.605 58.449 59.018 0.059 0.000 1.594 263 C CB -1.579 26.204 27.740 0.071 0.000 2.345 263 C HN 0.493 nan 8.230 nan 0.000 0.594 264 V N 6.287 126.225 119.914 0.040 0.000 2.490 264 V HA -0.053 4.067 4.120 0.000 0.000 0.250 264 V C 2.471 178.584 176.094 0.031 0.000 1.061 264 V CA 2.400 64.720 62.300 0.034 0.000 1.064 264 V CB -1.010 30.827 31.823 0.024 0.000 0.670 264 V HN 1.050 nan 8.190 nan 0.000 0.461 265 G N -0.677 108.143 108.800 0.032 0.000 2.650 265 G HA2 -0.108 3.852 3.960 0.000 0.000 0.214 265 G HA3 -0.108 3.852 3.960 0.000 0.000 0.214 265 G C 0.855 175.774 174.900 0.030 0.000 1.136 265 G CA 0.039 45.161 45.100 0.037 0.000 0.789 265 G HN 0.543 nan 8.290 nan 0.000 0.536 266 R N -0.745 119.762 120.500 0.013 0.000 3.422 266 R HA -0.194 4.146 4.340 0.000 0.000 0.267 266 R C 1.190 177.453 176.300 -0.062 0.000 1.074 266 R CA 0.891 56.961 56.100 -0.051 0.000 0.718 266 R CB -2.490 27.778 30.300 -0.052 0.000 1.157 266 R HN 0.678 nan 8.270 nan 0.000 0.440 267 I N -2.867 117.704 120.570 0.002 0.000 4.057 267 I HA 0.129 4.299 4.170 0.000 0.000 0.334 267 I C 0.348 176.534 176.117 0.114 0.000 1.308 267 I CA -0.021 61.343 61.300 0.106 0.000 1.125 267 I CB 0.311 38.397 38.000 0.142 0.000 1.034 267 I HN 0.046 nan 8.210 nan 0.000 0.401 268 R N 1.239 121.718 120.500 -0.034 0.000 2.312 268 R HA 0.523 4.863 4.340 0.000 0.000 0.311 268 R C -1.696 174.479 176.300 -0.208 0.000 1.004 268 R CA -0.471 55.649 56.100 0.033 0.000 0.902 268 R CB 1.164 31.530 30.300 0.110 0.000 1.073 268 R HN 0.151 nan 8.270 nan 0.000 0.457 269 Y N 2.449 122.798 120.300 0.081 0.000 2.376 269 Y HA 0.415 4.965 4.550 0.000 0.000 0.340 269 Y C -0.087 175.890 175.900 0.128 0.000 0.965 269 Y CA -0.921 57.217 58.100 0.062 0.000 1.078 269 Y CB 1.764 40.251 38.460 0.045 0.000 1.193 269 Y HN 0.239 nan 8.280 nan 0.000 0.452 270 L N 3.135 124.534 121.223 0.294 0.000 2.333 270 L HA 0.899 5.239 4.340 0.000 0.000 0.280 270 L C 0.046 177.023 176.870 0.179 0.000 1.004 270 L CA -0.577 54.409 54.840 0.243 0.000 0.820 270 L CB 1.902 44.110 42.059 0.249 0.000 1.247 270 L HN 0.859 nan 8.230 nan 0.000 0.416 271 G N 1.964 110.830 108.800 0.110 0.000 2.720 271 G HA2 0.512 4.472 3.960 0.000 0.000 0.295 271 G HA3 0.512 4.472 3.960 0.000 0.000 0.295 271 G C -1.368 173.525 174.900 -0.012 0.000 1.437 271 G CA -0.539 44.592 45.100 0.052 0.000 0.886 271 G HN 0.206 nan 8.290 nan 0.000 0.509 272 V N 1.271 121.169 119.914 -0.026 0.000 2.715 272 V HA 0.369 4.489 4.120 0.000 0.000 0.299 272 V C 0.264 176.283 176.094 -0.125 0.000 1.054 272 V CA 0.030 62.294 62.300 -0.060 0.000 1.077 272 V CB 1.037 32.833 31.823 -0.045 0.000 0.972 272 V HN 0.521 nan 8.190 nan 0.000 0.484 273 L N 5.575 126.705 121.223 -0.155 0.000 2.362 273 L HA 0.547 4.887 4.340 0.000 0.000 0.275 273 L C -0.649 176.170 176.870 -0.085 0.000 0.998 273 L CA -0.503 54.193 54.840 -0.241 0.000 0.820 273 L CB 1.886 43.590 42.059 -0.591 0.000 1.270 273 L HN 0.426 nan 8.230 nan 0.000 0.415 274 L N 3.974 125.158 121.223 -0.065 0.000 2.292 274 L HA 0.458 4.798 4.340 0.000 0.000 0.284 274 L C -0.837 176.101 176.870 0.113 0.000 1.065 274 L CA -0.656 54.166 54.840 -0.030 0.000 0.806 274 L CB 0.880 42.891 42.059 -0.079 0.000 1.175 274 L HN 0.480 nan 8.230 nan 0.000 0.431 275 Y N -0.245 120.080 120.300 0.043 0.000 2.545 275 Y HA 0.485 5.035 4.550 0.000 0.000 0.348 275 Y C -0.781 175.158 175.900 0.065 0.000 1.002 275 Y CA -1.716 56.454 58.100 0.117 0.000 1.039 275 Y CB 1.167 39.739 38.460 0.186 0.000 1.271 275 Y HN 0.426 nan 8.280 nan 0.000 0.467 276 D N 2.317 122.830 120.400 0.188 0.000 2.422 276 D HA 0.314 4.954 4.640 0.000 0.000 0.227 276 D C 0.898 177.302 176.300 0.173 0.000 1.190 276 D CA 0.274 54.323 54.000 0.081 0.000 0.905 276 D CB 1.340 42.176 40.800 0.061 0.000 1.034 276 D HN 0.859 nan 8.370 nan 0.000 0.507 277 A N 3.958 126.849 122.820 0.120 0.000 2.024 277 A HA -0.180 4.140 4.320 0.000 0.000 0.220 277 A C 1.696 179.350 177.584 0.118 0.000 1.164 277 A CA 1.078 53.249 52.037 0.224 0.000 0.643 277 A CB -0.079 19.016 19.000 0.158 0.000 0.806 277 A HN 0.515 nan 8.150 nan 0.000 0.451 278 D N -0.386 120.050 120.400 0.060 0.000 2.348 278 D HA 0.091 4.731 4.640 0.000 0.000 0.216 278 D C 1.698 178.013 176.300 0.025 0.000 0.970 278 D CA 1.080 55.099 54.000 0.033 0.000 0.889 278 D CB -0.019 40.790 40.800 0.014 0.000 0.912 278 D HN 0.463 nan 8.370 nan 0.000 0.524 279 A N 0.158 123.001 122.820 0.038 0.000 2.308 279 A HA 0.059 4.379 4.320 0.000 0.000 0.217 279 A C 1.852 179.436 177.584 0.000 0.000 1.216 279 A CA -0.160 51.886 52.037 0.015 0.000 0.864 279 A CB -0.019 18.993 19.000 0.019 0.000 0.902 279 A HN 0.021 nan 8.150 nan 0.000 0.499 280 I N 0.486 121.066 120.570 0.016 0.000 2.127 280 I HA -0.212 3.958 4.170 0.000 0.000 0.241 280 I C 2.489 178.559 176.117 -0.079 0.000 1.075 280 I CA 1.630 62.918 61.300 -0.020 0.000 1.334 280 I CB -1.079 36.922 38.000 0.001 0.000 1.040 280 I HN 0.441 nan 8.210 nan 0.000 0.405 281 E N 1.087 121.238 120.200 -0.082 0.000 2.072 281 E HA -0.230 4.120 4.350 0.000 0.000 0.191 281 E C 2.388 178.923 176.600 -0.109 0.000 0.985 281 E CA 1.011 57.335 56.400 -0.127 0.000 0.801 281 E CB -0.115 29.526 29.700 -0.097 0.000 0.750 281 E HN 0.356 nan 8.360 nan 0.000 0.452 282 R N 0.020 120.478 120.500 -0.070 0.000 2.083 282 R HA -0.148 4.192 4.340 0.000 0.000 0.237 282 R C 2.262 178.522 176.300 -0.066 0.000 1.137 282 R CA 1.553 57.617 56.100 -0.059 0.000 0.951 282 R CB -0.232 30.044 30.300 -0.040 0.000 0.851 282 R HN 0.156 nan 8.270 nan 0.000 0.434 283 A N 0.471 123.249 122.820 -0.070 0.000 1.872 283 A HA -0.014 4.306 4.320 0.000 0.000 0.214 283 A C 2.288 179.822 177.584 -0.082 0.000 1.187 283 A CA 1.420 53.412 52.037 -0.074 0.000 0.614 283 A CB -0.676 18.276 19.000 -0.079 0.000 0.826 283 A HN 0.505 nan 8.150 nan 0.000 0.442 284 A N 0.141 122.893 122.820 -0.114 0.000 2.125 284 A HA 0.011 4.331 4.320 0.000 0.000 0.219 284 A C 2.077 179.578 177.584 -0.139 0.000 1.156 284 A CA 1.867 53.817 52.037 -0.146 0.000 0.671 284 A CB -0.624 18.217 19.000 -0.265 0.000 0.794 284 A HN 1.014 nan 8.150 nan 0.000 0.459 285 S N -1.564 114.064 115.700 -0.120 0.000 2.575 285 S HA 0.182 4.652 4.470 0.000 0.000 0.237 285 S C 0.577 175.147 174.600 -0.050 0.000 0.975 285 S CA 0.339 58.486 58.200 -0.087 0.000 0.960 285 S CB -0.791 62.355 63.200 -0.091 0.000 0.822 285 S HN 0.324 nan 8.310 nan 0.000 0.472 286 T N 1.786 116.312 114.554 -0.046 0.000 2.946 286 T HA 0.062 4.412 4.350 0.000 0.000 0.311 286 T C 1.118 175.807 174.700 -0.020 0.000 1.063 286 T CA 0.229 62.309 62.100 -0.033 0.000 1.139 286 T CB 0.723 69.571 68.868 -0.033 0.000 0.994 286 T HN 0.605 nan 8.240 nan 0.000 0.547 287 E N 3.213 123.404 120.200 -0.015 0.000 2.058 287 E HA -0.176 4.174 4.350 0.000 0.000 0.194 287 E C 0.735 177.334 176.600 -0.002 0.000 0.997 287 E CA 0.739 57.135 56.400 -0.007 0.000 0.801 287 E CB 0.053 29.749 29.700 -0.006 0.000 0.746 287 E HN 0.592 nan 8.360 nan 0.000 0.450 288 N N 0.727 119.424 118.700 -0.004 0.000 2.434 288 N HA -0.048 4.692 4.740 0.000 0.000 0.272 288 N C 0.289 175.800 175.510 0.001 0.000 1.040 288 N CA 0.097 53.146 53.050 -0.001 0.000 0.956 288 N CB 1.219 39.704 38.487 -0.002 0.000 1.108 288 N HN 0.254 nan 8.380 nan 0.000 0.481 289 E N 2.743 122.946 120.200 0.005 0.000 2.333 289 E HA -0.155 4.195 4.350 0.000 0.000 0.198 289 E C 0.519 177.120 176.600 0.003 0.000 1.007 289 E CA 1.032 57.436 56.400 0.007 0.000 0.845 289 E CB 0.011 29.718 29.700 0.011 0.000 0.766 289 E HN 0.528 nan 8.360 nan 0.000 0.507 290 K N 0.354 120.755 120.400 0.002 0.000 2.486 290 K HA -0.034 4.286 4.320 0.000 0.000 0.194 290 K C 0.645 177.262 176.600 0.027 0.000 1.033 290 K CA 0.702 56.994 56.287 0.009 0.000 1.004 290 K CB 0.272 32.774 32.500 0.004 0.000 0.798 290 K HN 0.135 nan 8.250 nan 0.000 0.495 291 D N 0.447 120.854 120.400 0.012 0.000 2.367 291 D HA 0.034 4.674 4.640 0.000 0.000 0.207 291 D C 1.657 177.952 176.300 -0.007 0.000 1.034 291 D CA 0.251 54.250 54.000 -0.001 0.000 0.861 291 D CB 0.225 41.015 40.800 -0.017 0.000 0.943 291 D HN 0.077 nan 8.370 nan 0.000 0.515 292 L N 0.507 121.735 121.223 0.009 0.000 2.043 292 L HA -0.245 4.095 4.340 0.000 0.000 0.212 292 L C 2.449 179.337 176.870 0.030 0.000 1.075 292 L CA 1.209 56.053 54.840 0.008 0.000 0.752 292 L CB -0.559 41.511 42.059 0.018 0.000 0.891 292 L HN 0.093 nan 8.230 nan 0.000 0.432 293 Y N 1.061 121.315 120.300 -0.075 0.000 2.070 293 Y HA -0.356 4.194 4.550 0.000 0.000 0.280 293 Y C 2.705 178.589 175.900 -0.027 0.000 1.148 293 Y CA 2.163 60.209 58.100 -0.091 0.000 1.125 293 Y CB -0.670 37.705 38.460 -0.142 0.000 0.975 293 Y HN 0.140 nan 8.280 nan 0.000 0.492 294 Q N 0.459 119.993 119.800 -0.444 0.000 2.119 294 Q HA -0.124 4.216 4.340 0.000 0.000 0.201 294 Q C 2.109 177.943 176.000 -0.277 0.000 0.972 294 Q CA 1.634 57.135 55.803 -0.505 0.000 0.847 294 Q CB -0.213 28.337 28.738 -0.312 0.000 0.903 294 Q HN 0.294 nan 8.270 nan 0.000 0.433 295 R N 0.049 120.447 120.500 -0.171 0.000 2.120 295 R HA -0.138 4.202 4.340 0.000 0.000 0.234 295 R C 2.070 178.265 176.300 -0.174 0.000 1.123 295 R CA 1.561 57.579 56.100 -0.136 0.000 0.975 295 R CB -0.502 29.744 30.300 -0.089 0.000 0.866 295 R HN 0.574 nan 8.270 nan 0.000 0.446 296 Q N 0.557 120.246 119.800 -0.186 0.000 2.083 296 Q HA -0.012 4.328 4.340 0.000 0.000 0.198 296 Q C 2.138 177.754 176.000 -0.639 0.000 0.969 296 Q CA 0.821 56.442 55.803 -0.303 0.000 0.838 296 Q CB 0.001 28.687 28.738 -0.087 0.000 0.900 296 Q HN 0.256 nan 8.270 nan 0.000 0.436 297 L N 0.965 121.919 121.223 -0.449 0.000 2.127 297 L HA -0.223 4.117 4.340 0.000 0.000 0.211 297 L C 1.565 178.262 176.870 -0.287 0.000 1.089 297 L CA 1.103 55.695 54.840 -0.413 0.000 0.757 297 L CB -0.319 41.596 42.059 -0.239 0.000 0.899 297 L HN 0.272 nan 8.230 nan 0.000 0.434 298 D N -0.913 119.347 120.400 -0.233 0.000 2.312 298 D HA -0.096 4.544 4.640 0.000 0.000 0.211 298 D C 2.066 178.317 176.300 -0.081 0.000 0.964 298 D CA 0.715 54.642 54.000 -0.123 0.000 0.877 298 D CB 0.215 40.951 40.800 -0.107 0.000 0.924 298 D HN 0.138 nan 8.370 nan 0.000 0.515 299 V N 0.158 119.980 119.914 -0.153 0.000 3.354 299 V HA 0.048 4.168 4.120 0.000 0.000 0.258 299 V C 0.790 176.991 176.094 0.178 0.000 1.159 299 V CA 0.162 62.449 62.300 -0.021 0.000 1.125 299 V CB -0.248 31.535 31.823 -0.066 0.000 0.774 299 V HN 0.083 nan 8.190 nan 0.000 0.464 300 F N 0.797 120.776 119.950 0.049 0.000 2.456 300 F HA 0.376 4.903 4.527 0.000 0.000 0.358 300 F C 0.134 175.985 175.800 0.085 0.000 1.095 300 F CA -0.517 57.524 58.000 0.069 0.000 1.216 300 F CB 0.556 39.564 39.000 0.015 0.000 1.125 300 F HN -0.013 nan 8.300 nan 0.000 0.549 301 L N 2.331 123.709 121.223 0.258 0.000 2.331 301 L HA 0.295 4.635 4.340 0.000 0.000 0.275 301 L C -0.193 176.723 176.870 0.077 0.000 1.022 301 L CA -1.018 53.902 54.840 0.133 0.000 0.812 301 L CB 1.103 43.193 42.059 0.053 0.000 1.257 301 L HN 0.462 nan 8.230 nan 0.000 0.435 302 D N 3.817 124.242 120.400 0.042 0.000 2.342 302 D HA 0.077 4.717 4.640 0.000 0.000 0.260 302 D C -1.480 174.716 176.300 -0.174 0.000 1.278 302 D CA -1.874 52.085 54.000 -0.068 0.000 0.910 302 D CB 1.199 42.007 40.800 0.013 0.000 1.079 302 D HN 0.234 nan 8.370 nan 0.000 0.496 303 P HA -0.084 nan 4.420 nan 0.000 0.226 303 P C 0.114 177.304 177.300 -0.184 0.000 1.153 303 P CA 0.756 63.700 63.100 -0.260 0.000 0.777 303 P CB 0.322 31.809 31.700 -0.356 0.000 0.794 304 N N -0.631 117.965 118.700 -0.174 0.000 2.280 304 N HA 0.000 4.740 4.740 0.000 0.000 0.192 304 N C 0.268 175.737 175.510 -0.069 0.000 1.109 304 N CA -0.092 52.894 53.050 -0.107 0.000 0.855 304 N CB -0.129 38.302 38.487 -0.094 0.000 0.974 304 N HN 0.036 nan 8.380 nan 0.000 0.482 305 D N 1.352 121.712 120.400 -0.067 0.000 2.325 305 D HA 0.063 4.703 4.640 0.000 0.000 0.251 305 D C -1.453 174.822 176.300 -0.041 0.000 1.196 305 D CA -2.359 51.616 54.000 -0.042 0.000 0.866 305 D CB 1.309 42.090 40.800 -0.031 0.000 1.101 305 D HN 0.072 nan 8.370 nan 0.000 0.476 306 P HA -0.191 nan 4.420 nan 0.000 0.221 306 P C 1.191 178.474 177.300 -0.029 0.000 1.145 306 P CA 0.939 64.021 63.100 -0.031 0.000 0.795 306 P CB 0.446 32.132 31.700 -0.023 0.000 0.775 307 K N 0.211 120.596 120.400 -0.026 0.000 2.057 307 K HA -0.062 4.258 4.320 0.000 0.000 0.206 307 K C 1.957 178.539 176.600 -0.030 0.000 1.050 307 K CA 1.021 57.294 56.287 -0.024 0.000 0.935 307 K CB -0.277 32.212 32.500 -0.018 0.000 0.715 307 K HN -0.077 nan 8.250 nan 0.000 0.439 308 V N 1.576 121.469 119.914 -0.035 0.000 2.379 308 V HA -0.219 3.901 4.120 0.000 0.000 0.245 308 V C 2.235 178.297 176.094 -0.053 0.000 1.044 308 V CA 1.470 63.744 62.300 -0.043 0.000 1.036 308 V CB -0.263 31.532 31.823 -0.047 0.000 0.664 308 V HN 0.304 nan 8.190 nan 0.000 0.453 309 I N 0.025 120.563 120.570 -0.053 0.000 2.163 309 I HA -0.267 3.903 4.170 0.000 0.000 0.243 309 I C 2.532 178.620 176.117 -0.048 0.000 1.085 309 I CA 1.789 63.056 61.300 -0.055 0.000 1.347 309 I CB -0.429 37.541 38.000 -0.051 0.000 1.044 309 I HN 0.394 nan 8.210 nan 0.000 0.408 310 E N 0.153 120.328 120.200 -0.040 0.000 2.106 310 E HA -0.289 4.061 4.350 0.000 0.000 0.192 310 E C 2.089 178.665 176.600 -0.039 0.000 0.984 310 E CA 1.044 57.422 56.400 -0.037 0.000 0.806 310 E CB -0.104 29.578 29.700 -0.030 0.000 0.750 310 E HN 0.391 nan 8.360 nan 0.000 0.458 311 Q N 1.038 120.813 119.800 -0.041 0.000 2.083 311 Q HA -0.079 4.261 4.340 0.000 0.000 0.198 311 Q C 1.961 177.929 176.000 -0.054 0.000 0.969 311 Q CA 1.622 57.399 55.803 -0.043 0.000 0.838 311 Q CB -0.241 28.473 28.738 -0.041 0.000 0.900 311 Q HN 0.222 nan 8.270 nan 0.000 0.436 312 A N 0.180 122.963 122.820 -0.062 0.000 1.865 312 A HA -0.179 4.141 4.320 0.000 0.000 0.217 312 A C 1.995 179.539 177.584 -0.068 0.000 1.191 312 A CA 1.664 53.657 52.037 -0.074 0.000 0.623 312 A CB -0.811 18.142 19.000 -0.078 0.000 0.826 312 A HN 0.431 nan 8.150 nan 0.000 0.444 313 I N 0.075 120.609 120.570 -0.060 0.000 2.127 313 I HA -0.268 3.902 4.170 0.000 0.000 0.241 313 I C 2.410 178.496 176.117 -0.052 0.000 1.075 313 I CA 2.132 63.398 61.300 -0.056 0.000 1.334 313 I CB -0.382 37.589 38.000 -0.048 0.000 1.040 313 I HN 0.402 nan 8.210 nan 0.000 0.405 314 K N 0.234 120.607 120.400 -0.046 0.000 2.103 314 K HA -0.214 4.106 4.320 0.000 0.000 0.207 314 K C 0.996 177.569 176.600 -0.044 0.000 1.048 314 K CA 1.745 58.007 56.287 -0.041 0.000 0.930 314 K CB -0.082 32.397 32.500 -0.036 0.000 0.716 314 K HN 0.276 nan 8.250 nan 0.000 0.444 315 D N -0.823 119.546 120.400 -0.052 0.000 2.328 315 D HA 0.073 4.713 4.640 0.000 0.000 0.226 315 D C 0.773 177.037 176.300 -0.060 0.000 1.066 315 D CA 0.894 54.860 54.000 -0.057 0.000 0.861 315 D CB 0.632 41.390 40.800 -0.071 0.000 0.912 315 D HN 0.530 nan 8.370 nan 0.000 0.521 316 G N 0.643 109.407 108.800 -0.059 0.000 2.157 316 G HA2 -0.246 3.714 3.960 0.000 0.000 0.248 316 G HA3 -0.246 3.714 3.960 0.000 0.000 0.248 316 G C 0.285 175.141 174.900 -0.074 0.000 0.979 316 G CA -0.401 44.661 45.100 -0.062 0.000 0.650 316 G HN 0.250 nan 8.290 nan 0.000 0.529 317 I N 1.698 122.221 120.570 -0.079 0.000 2.533 317 I HA 0.226 4.396 4.170 0.000 0.000 0.284 317 I C -1.594 174.465 176.117 -0.097 0.000 1.109 317 I CA -2.487 58.764 61.300 -0.083 0.000 1.412 317 I CB 0.065 38.014 38.000 -0.084 0.000 1.396 317 I HN -0.105 nan 8.210 nan 0.000 0.543 318 P HA 0.128 nan 4.420 nan 0.000 0.269 318 P C 1.099 178.325 177.300 -0.124 0.000 1.209 318 P CA -0.221 62.752 63.100 -0.211 0.000 0.776 318 P CB 0.740 32.196 31.700 -0.407 0.000 0.876 319 L N 1.554 122.707 121.223 -0.116 0.000 2.079 319 L HA -0.236 4.104 4.340 0.000 0.000 0.210 319 L C 2.266 179.128 176.870 -0.014 0.000 1.081 319 L CA 2.242 57.048 54.840 -0.057 0.000 0.752 319 L CB -0.996 41.035 42.059 -0.045 0.000 0.896 319 L HN 0.465 nan 8.230 nan 0.000 0.433 320 S N -1.119 114.600 115.700 0.031 0.000 2.428 320 S HA -0.076 4.394 4.470 0.000 0.000 0.230 320 S C 1.844 176.486 174.600 0.070 0.000 1.014 320 S CA 0.816 59.069 58.200 0.089 0.000 0.957 320 S CB -0.481 62.840 63.200 0.203 0.000 0.784 320 S HN 0.181 nan 8.310 nan 0.000 0.499 321 V N 2.186 122.134 119.914 0.055 0.000 2.379 321 V HA -0.055 4.065 4.120 0.000 0.000 0.245 321 V C 2.508 178.593 176.094 -0.015 0.000 1.044 321 V CA 1.105 63.423 62.300 0.030 0.000 1.036 321 V CB -0.636 31.202 31.823 0.024 0.000 0.664 321 V HN 0.445 nan 8.190 nan 0.000 0.453 322 I N 0.511 121.061 120.570 -0.033 0.000 2.179 322 I HA -0.255 3.915 4.170 0.000 0.000 0.242 322 I C 2.565 178.650 176.117 -0.054 0.000 1.088 322 I CA 2.035 63.301 61.300 -0.057 0.000 1.357 322 I CB -1.169 36.796 38.000 -0.058 0.000 1.051 322 I HN 0.529 nan 8.210 nan 0.000 0.409 323 E N 1.346 121.528 120.200 -0.029 0.000 2.077 323 E HA -0.214 4.136 4.350 0.000 0.000 0.193 323 E C 2.276 178.866 176.600 -0.018 0.000 0.989 323 E CA 1.566 57.953 56.400 -0.021 0.000 0.800 323 E CB 0.038 29.738 29.700 0.000 0.000 0.746 323 E HN 0.418 nan 8.360 nan 0.000 0.452 324 A N 1.248 124.066 122.820 -0.004 0.000 1.933 324 A HA -0.050 4.270 4.320 0.000 0.000 0.218 324 A C 2.433 179.998 177.584 -0.032 0.000 1.175 324 A CA 1.687 53.726 52.037 0.003 0.000 0.628 324 A CB -0.782 18.232 19.000 0.022 0.000 0.814 324 A HN 0.436 nan 8.150 nan 0.000 0.444 325 A N -0.581 122.200 122.820 -0.064 0.000 1.978 325 A HA -0.236 4.084 4.320 0.000 0.000 0.220 325 A C 2.045 179.520 177.584 -0.182 0.000 1.170 325 A CA 1.710 53.671 52.037 -0.126 0.000 0.636 325 A CB -0.544 18.368 19.000 -0.146 0.000 0.810 325 A HN 0.672 nan 8.150 nan 0.000 0.448 326 Q N -1.066 118.649 119.800 -0.140 0.000 2.369 326 Q HA -0.103 4.237 4.340 0.000 0.000 0.206 326 Q C 0.966 176.903 176.000 -0.105 0.000 0.963 326 Q CA 1.178 56.891 55.803 -0.151 0.000 0.894 326 Q CB 0.023 28.702 28.738 -0.100 0.000 0.965 326 Q HN 0.793 nan 8.270 nan 0.000 0.475 327 Q N -0.359 119.410 119.800 -0.053 0.000 2.157 327 Q HA 0.169 4.509 4.340 0.000 0.000 0.229 327 Q C -0.471 175.539 176.000 0.016 0.000 0.827 327 Q CA -0.248 55.560 55.803 0.008 0.000 1.055 327 Q CB 1.349 30.122 28.738 0.058 0.000 1.157 327 Q HN -0.036 nan 8.270 nan 0.000 0.482 328 S N 2.344 118.016 115.700 -0.047 0.000 2.481 328 S HA 0.096 4.566 4.470 0.000 0.000 0.282 328 S C -1.395 173.168 174.600 -0.062 0.000 1.243 328 S CA -1.313 56.870 58.200 -0.029 0.000 1.078 328 S CB 0.629 63.791 63.200 -0.062 0.000 0.916 328 S HN 0.159 nan 8.310 nan 0.000 0.495 329 P HA -0.051 nan 4.420 nan 0.000 0.221 329 P C 1.458 178.649 177.300 -0.180 0.000 1.150 329 P CA 0.583 63.614 63.100 -0.115 0.000 0.800 329 P CB 0.013 31.855 31.700 0.236 0.000 0.787 330 V N -0.749 119.114 119.914 -0.084 0.000 2.427 330 V HA -0.232 3.888 4.120 0.000 0.000 0.248 330 V C 2.574 178.531 176.094 -0.227 0.000 1.051 330 V CA 1.593 63.812 62.300 -0.135 0.000 1.048 330 V CB -1.449 30.303 31.823 -0.119 0.000 0.666 330 V HN 0.001 nan 8.190 nan 0.000 0.456 331 Y N 1.163 121.263 120.300 -0.332 0.000 2.242 331 Y HA -0.195 4.355 4.550 0.000 0.000 0.291 331 Y C 2.463 178.111 175.900 -0.420 0.000 1.137 331 Y CA 1.730 59.619 58.100 -0.353 0.000 1.181 331 Y CB -0.076 38.203 38.460 -0.302 0.000 0.989 331 Y HN 0.166 nan 8.280 nan 0.000 0.527 332 K N -0.425 119.691 120.400 -0.474 0.000 2.057 332 K HA -0.181 4.139 4.320 0.000 0.000 0.207 332 K C 2.081 178.064 176.600 -1.028 0.000 1.049 332 K CA 1.976 57.642 56.287 -1.035 0.000 0.931 332 K CB -0.228 31.314 32.500 -1.596 0.000 0.714 332 K HN 0.383 nan 8.250 nan 0.000 0.440 333 M N 0.011 119.271 119.600 -0.566 0.000 2.200 333 M HA -0.080 4.400 4.480 0.000 0.000 0.265 333 M C 2.268 178.547 176.300 -0.035 0.000 1.066 333 M CA 1.352 56.582 55.300 -0.116 0.000 1.127 333 M CB -0.010 32.572 32.600 -0.031 0.000 1.379 333 M HN 0.209 nan 8.290 nan 0.000 0.420 334 A N -0.569 122.174 122.820 -0.129 0.000 1.943 334 A HA 0.040 4.360 4.320 0.000 0.000 0.213 334 A C 2.061 179.622 177.584 -0.038 0.000 1.181 334 A CA 0.829 52.888 52.037 0.037 0.000 0.653 334 A CB -0.080 18.855 19.000 -0.107 0.000 0.833 334 A HN 0.321 nan 8.150 nan 0.000 0.451 335 M N -0.757 118.617 119.600 -0.377 0.000 2.552 335 M HA 0.080 4.560 4.480 0.000 0.000 0.264 335 M C 1.653 177.743 176.300 -0.349 0.000 1.159 335 M CA 0.990 56.018 55.300 -0.454 0.000 1.176 335 M CB -0.690 31.271 32.600 -1.065 0.000 1.327 335 M HN 0.518 nan 8.290 nan 0.000 0.481 336 E N -0.827 119.114 120.200 -0.432 0.000 2.110 336 E HA -0.067 4.283 4.350 0.000 0.000 0.193 336 E C 1.762 178.328 176.600 -0.055 0.000 0.950 336 E CA 0.523 56.747 56.400 -0.294 0.000 0.840 336 E CB 0.074 29.472 29.700 -0.503 0.000 0.809 336 E HN 0.443 nan 8.360 nan 0.000 0.465 337 W N 0.932 122.196 121.300 -0.061 0.000 2.863 337 W HA 0.164 4.824 4.660 0.000 0.000 0.258 337 W C 0.203 176.724 176.519 0.004 0.000 1.298 337 W CA -0.006 57.321 57.345 -0.030 0.000 1.451 337 W CB 0.095 29.528 29.460 -0.045 0.000 1.107 337 W HN -0.028 nan 8.180 nan 0.000 0.641 338 K N 0.013 120.533 120.400 0.200 0.000 3.071 338 K HA -0.213 4.107 4.320 0.000 0.000 0.265 338 K C 0.675 177.393 176.600 0.196 0.000 1.060 338 K CA 0.750 57.159 56.287 0.203 0.000 0.767 338 K CB -2.191 30.417 32.500 0.180 0.000 1.241 338 K HN 0.333 nan 8.250 nan 0.000 0.486 339 L N -1.121 120.229 121.223 0.212 0.000 2.298 339 L HA 0.129 4.469 4.340 0.000 0.000 0.209 339 L C 1.192 178.158 176.870 0.159 0.000 1.084 339 L CA 0.785 55.724 54.840 0.166 0.000 0.816 339 L CB 0.050 42.215 42.059 0.178 0.000 0.967 339 L HN 0.271 nan 8.230 nan 0.000 0.460 340 A N 0.954 123.910 122.820 0.227 0.000 2.301 340 A HA 0.724 5.044 4.320 0.000 0.000 0.312 340 A C -0.610 177.195 177.584 0.368 0.000 1.182 340 A CA -0.265 51.956 52.037 0.308 0.000 0.826 340 A CB 0.636 19.858 19.000 0.370 0.000 1.134 340 A HN 0.147 nan 8.150 nan 0.000 0.501 341 L N 3.070 124.356 121.223 0.104 0.000 2.371 341 L HA 0.558 4.898 4.340 0.000 0.000 0.262 341 L C -2.336 174.061 176.870 -0.788 0.000 1.006 341 L CA -2.310 52.256 54.840 -0.457 0.000 0.818 341 L CB 2.832 44.608 42.059 -0.471 0.000 1.354 341 L HN 0.500 nan 8.230 nan 0.000 0.415 342 P HA 0.106 nan 4.420 nan 0.000 0.274 342 P C -1.069 175.969 177.300 -0.437 0.000 1.246 342 P CA -0.483 61.868 63.100 -1.248 0.000 0.795 342 P CB 1.380 32.432 31.700 -1.080 0.000 1.006 343 L N 3.763 124.923 121.223 -0.106 0.000 2.265 343 L HA 0.273 4.613 4.340 0.000 0.000 0.288 343 L C 0.368 177.250 176.870 0.020 0.000 1.058 343 L CA -0.085 54.731 54.840 -0.039 0.000 0.809 343 L CB -1.121 41.081 42.059 0.238 0.000 1.179 343 L HN 0.413 nan 8.230 nan 0.000 0.429 344 H N 5.087 124.039 119.070 -0.196 0.000 2.592 344 H HA -0.121 4.435 4.556 0.000 0.000 0.323 344 H C -1.685 173.386 175.328 -0.428 0.000 1.117 344 H CA 0.760 56.504 56.048 -0.508 0.000 1.120 344 H CB -0.815 28.288 29.762 -1.097 0.000 1.561 344 H HN 0.627 nan 8.280 nan 0.000 0.409 345 P HA -0.186 nan 4.420 nan 0.000 0.221 345 P C 1.476 178.758 177.300 -0.031 0.000 1.145 345 P CA 1.535 64.599 63.100 -0.060 0.000 0.795 345 P CB 0.252 31.907 31.700 -0.075 0.000 0.775 346 E N -0.519 119.619 120.200 -0.102 0.000 2.401 346 E HA -0.192 4.158 4.350 0.000 0.000 0.199 346 E C 1.129 177.811 176.600 0.137 0.000 1.023 346 E CA 0.939 57.334 56.400 -0.009 0.000 0.859 346 E CB -1.067 28.620 29.700 -0.021 0.000 0.780 346 E HN 0.280 nan 8.360 nan 0.000 0.523 347 Y N 1.254 121.603 120.300 0.082 0.000 2.571 347 Y HA 0.149 4.699 4.550 0.000 0.000 0.294 347 Y C 1.021 177.055 175.900 0.223 0.000 1.141 347 Y CA 0.393 58.547 58.100 0.090 0.000 1.308 347 Y CB -0.328 38.135 38.460 0.004 0.000 1.002 347 Y HN 0.035 nan 8.280 nan 0.000 0.551 348 R N -0.897 119.785 120.500 0.305 0.000 3.776 348 R HA -0.190 4.150 4.340 0.000 0.000 0.312 348 R C 0.966 177.389 176.300 0.205 0.000 1.181 348 R CA 0.964 57.181 56.100 0.195 0.000 0.836 348 R CB -2.529 27.854 30.300 0.139 0.000 1.324 348 R HN 0.489 nan 8.270 nan 0.000 0.501 349 T N -2.131 112.639 114.554 0.360 0.000 3.065 349 T HA 0.278 4.628 4.350 0.000 0.000 0.252 349 T C 0.783 175.617 174.700 0.224 0.000 1.099 349 T CA 0.279 62.603 62.100 0.373 0.000 1.063 349 T CB 0.200 69.372 68.868 0.506 0.000 0.948 349 T HN 0.335 nan 8.240 nan 0.000 0.506 350 L N 0.924 122.264 121.223 0.195 0.000 3.571 350 L HA -0.063 4.277 4.340 0.000 0.000 0.630 350 L C -2.423 174.589 176.870 0.238 0.000 1.265 350 L CA -0.603 54.340 54.840 0.171 0.000 0.998 350 L CB -1.601 40.492 42.059 0.057 0.000 1.574 350 L HN 0.310 nan 8.230 nan 0.000 0.867 351 P HA 0.033 nan 4.420 nan 0.000 0.271 351 P C 0.382 177.957 177.300 0.458 0.000 1.218 351 P CA -0.105 63.190 63.100 0.324 0.000 0.780 351 P CB 0.968 32.854 31.700 0.310 0.000 0.901 352 M N 1.255 121.008 119.600 0.255 0.000 2.405 352 M HA 0.153 4.633 4.480 0.000 0.000 0.292 352 M C -0.203 176.174 176.300 0.129 0.000 1.111 352 M CA -0.135 55.247 55.300 0.137 0.000 0.979 352 M CB 0.129 32.710 32.600 -0.031 0.000 1.426 352 M HN 0.019 nan 8.290 nan 0.000 0.509 353 V N 0.910 121.008 119.914 0.307 0.000 2.350 353 V HA 0.340 4.460 4.120 0.000 0.000 0.285 353 V C -0.974 175.390 176.094 0.449 0.000 1.014 353 V CA -0.669 61.778 62.300 0.245 0.000 0.831 353 V CB 1.472 33.390 31.823 0.158 0.000 1.000 353 V HN 0.290 nan 8.190 nan 0.000 0.433 354 W N 3.668 124.932 121.300 -0.061 0.000 2.578 354 W HA 0.747 5.407 4.660 0.000 0.000 0.364 354 W C -0.712 175.680 176.519 -0.211 0.000 1.144 354 W CA -1.483 55.874 57.345 0.021 0.000 1.242 354 W CB 0.971 30.491 29.460 0.101 0.000 1.382 354 W HN 0.386 nan 8.180 nan 0.000 0.625 355 Y N -0.249 120.195 120.300 0.241 0.000 2.457 355 Y HA 0.486 5.036 4.550 0.000 0.000 0.343 355 Y C -0.249 175.714 175.900 0.104 0.000 0.994 355 Y CA -1.315 56.875 58.100 0.149 0.000 1.031 355 Y CB 1.443 39.948 38.460 0.076 0.000 1.246 355 Y HN -0.104 nan 8.280 nan 0.000 0.449 356 V N 5.844 125.906 119.914 0.248 0.000 2.432 356 V HA 0.341 4.461 4.120 0.000 0.000 0.275 356 V C -2.028 174.156 176.094 0.150 0.000 1.043 356 V CA -2.014 60.384 62.300 0.164 0.000 0.925 356 V CB 1.129 33.033 31.823 0.136 0.000 0.985 356 V HN 0.532 nan 8.190 nan 0.000 0.466 357 P HA 0.253 nan 4.420 nan 0.000 0.272 357 P C -2.739 174.596 177.300 0.058 0.000 1.230 357 P CA -1.492 61.639 63.100 0.052 0.000 0.788 357 P CB 0.338 32.034 31.700 -0.006 0.000 0.949 358 P HA 0.308 nan 4.420 nan 0.000 0.284 358 P C -0.188 177.122 177.300 0.017 0.000 1.258 358 P CA -0.341 62.788 63.100 0.049 0.000 0.824 358 P CB 1.146 32.878 31.700 0.054 0.000 1.038 359 L N 1.112 122.350 121.223 0.026 0.000 2.488 359 L HA 0.504 4.844 4.340 0.000 0.000 0.249 359 L C 1.044 177.915 176.870 0.001 0.000 1.151 359 L CA -0.134 54.712 54.840 0.011 0.000 0.806 359 L CB 0.749 42.824 42.059 0.026 0.000 1.261 359 L HN 0.614 nan 8.230 nan 0.000 0.484 360 S N -1.198 114.497 115.700 -0.009 0.000 2.588 360 S HA 0.592 5.062 4.470 0.000 0.000 0.269 360 S C -2.934 171.665 174.600 -0.002 0.000 1.157 360 S CA -1.195 56.998 58.200 -0.012 0.000 0.824 360 S CB 1.488 64.657 63.200 -0.051 0.000 1.126 360 S HN 0.358 nan 8.310 nan 0.000 0.464 361 P HA 0.318 nan 4.420 nan 0.000 0.272 361 P C 0.257 177.559 177.300 0.004 0.000 1.230 361 P CA -0.610 62.496 63.100 0.009 0.000 0.788 361 P CB 0.105 31.812 31.700 0.012 0.000 0.949 362 I N -1.373 119.201 120.570 0.007 0.000 3.112 362 I HA 0.084 4.254 4.170 0.000 0.000 0.284 362 I C 0.816 176.938 176.117 0.009 0.000 1.227 362 I CA -0.765 60.538 61.300 0.006 0.000 1.369 362 I CB -0.132 37.873 38.000 0.009 0.000 1.376 362 I HN 0.398 nan 8.210 nan 0.000 0.608 363 Q N 3.135 122.942 119.800 0.012 0.000 2.443 363 Q HA 0.299 4.639 4.340 0.000 0.000 0.232 363 Q C -0.403 175.604 176.000 0.012 0.000 1.026 363 Q CA -0.790 55.026 55.803 0.020 0.000 0.924 363 Q CB 0.555 29.311 28.738 0.029 0.000 1.256 363 Q HN 0.724 nan 8.270 nan 0.000 0.519 364 S N 0.104 115.810 115.700 0.010 0.000 2.562 364 S HA 0.490 4.960 4.470 0.000 0.000 0.281 364 S C -0.517 174.084 174.600 0.003 0.000 1.333 364 S CA -0.008 58.194 58.200 0.003 0.000 1.052 364 S CB 0.697 63.895 63.200 -0.002 0.000 0.884 364 S HN 0.691 nan 8.310 nan 0.000 0.506 365 A N 1.493 124.316 122.820 0.004 0.000 2.594 365 A HA 0.822 5.142 4.320 0.000 0.000 0.291 365 A C 0.806 178.392 177.584 0.004 0.000 1.105 365 A CA -0.215 51.824 52.037 0.003 0.000 0.694 365 A CB 0.312 19.315 19.000 0.004 0.000 1.291 365 A HN 0.839 nan 8.150 nan 0.000 0.410 366 A N 0.024 122.846 122.820 0.003 0.000 1.948 366 A HA 0.137 4.457 4.320 0.000 0.000 0.220 366 A C 0.693 178.280 177.584 0.006 0.000 1.177 366 A CA 2.560 54.599 52.037 0.003 0.000 0.636 366 A CB -0.834 18.167 19.000 0.002 0.000 0.815 366 A HN 1.071 nan 8.150 nan 0.000 0.449 367 D N -4.616 115.788 120.400 0.006 0.000 2.714 367 D HA 0.601 5.241 4.640 0.000 0.000 0.278 367 D C 0.594 176.899 176.300 0.009 0.000 1.102 367 D CA -0.094 53.910 54.000 0.007 0.000 1.108 367 D CB 0.750 41.554 40.800 0.006 0.000 1.444 367 D HN 0.043 nan 8.370 nan 0.000 0.568 368 A N -0.502 122.323 122.820 0.009 0.000 2.139 368 A HA 0.386 4.706 4.320 0.000 0.000 0.221 368 A C 1.428 179.018 177.584 0.010 0.000 1.159 368 A CA 1.519 53.563 52.037 0.010 0.000 0.662 368 A CB -1.608 17.398 19.000 0.011 0.000 0.796 368 A HN 1.516 nan 8.150 nan 0.000 0.463 369 G N -1.764 107.042 108.800 0.009 0.000 2.685 369 G HA2 0.057 4.017 3.960 0.000 0.000 0.387 369 G HA3 0.057 4.017 3.960 0.000 0.000 0.387 369 G C -0.823 174.083 174.900 0.009 0.000 1.324 369 G CA -0.159 44.947 45.100 0.009 0.000 0.878 369 G HN 0.398 nan 8.290 nan 0.000 0.527 370 E N -0.977 119.229 120.200 0.010 0.000 2.339 370 E HA 0.602 4.952 4.350 0.000 0.000 0.262 370 E C 0.260 176.868 176.600 0.013 0.000 0.934 370 E CA -0.931 55.475 56.400 0.010 0.000 0.802 370 E CB 1.570 31.275 29.700 0.008 0.000 1.275 370 E HN 0.560 nan 8.360 nan 0.000 0.427 371 L N 1.193 122.425 121.223 0.015 0.000 2.416 371 L HA 0.311 4.652 4.340 0.000 0.000 0.272 371 L C 1.030 177.910 176.870 0.017 0.000 1.161 371 L CA 0.021 54.873 54.840 0.021 0.000 0.845 371 L CB 0.357 42.431 42.059 0.024 0.000 1.119 371 L HN 0.561 nan 8.230 nan 0.000 0.464 372 G N 0.866 109.677 108.800 0.018 0.000 2.890 372 G HA2 0.190 4.150 3.960 0.000 0.000 0.189 372 G HA3 0.190 4.150 3.960 0.000 0.000 0.189 372 G C 0.644 175.543 174.900 -0.000 0.000 1.342 372 G CA -0.264 44.840 45.100 0.006 0.000 1.026 372 G HN 0.538 nan 8.290 nan 0.000 0.579 373 S N 0.257 115.942 115.700 -0.024 0.000 2.474 373 S HA -0.046 4.424 4.470 0.000 0.000 0.235 373 S C 1.420 175.952 174.600 -0.114 0.000 0.997 373 S CA 0.537 58.698 58.200 -0.064 0.000 0.949 373 S CB -0.120 63.029 63.200 -0.085 0.000 0.766 373 S HN 0.444 nan 8.310 nan 0.000 0.517 374 N N 0.710 119.387 118.700 -0.039 0.000 2.238 374 N HA 0.270 5.010 4.740 0.000 0.000 0.222 374 N C 1.046 176.684 175.510 0.214 0.000 1.133 374 N CA 0.579 53.663 53.050 0.057 0.000 0.854 374 N CB 0.604 39.122 38.487 0.052 0.000 1.041 374 N HN 0.374 nan 8.380 nan 0.000 0.510 375 G N 2.280 111.159 108.800 0.131 0.000 2.561 375 G HA2 -0.357 3.603 3.960 0.000 0.000 0.289 375 G HA3 -0.357 3.603 3.960 0.000 0.000 0.289 375 G C 0.906 175.846 174.900 0.065 0.000 1.169 375 G CA 0.344 45.505 45.100 0.102 0.000 0.980 375 G HN 0.361 nan 8.290 nan 0.000 0.550 376 I N 0.082 120.683 120.570 0.053 0.000 3.111 376 I HA 0.442 4.612 4.170 0.000 0.000 0.272 376 I C 1.150 177.291 176.117 0.039 0.000 1.268 376 I CA 0.124 61.445 61.300 0.036 0.000 1.467 376 I CB -0.317 37.697 38.000 0.022 0.000 1.087 376 I HN 0.265 nan 8.210 nan 0.000 0.467 377 L N 1.526 122.783 121.223 0.057 0.000 2.421 377 L HA 0.476 4.816 4.340 0.000 0.000 0.263 377 L C -2.121 174.778 176.870 0.048 0.000 1.122 377 L CA -1.973 52.901 54.840 0.056 0.000 0.804 377 L CB 0.142 42.247 42.059 0.076 0.000 1.150 377 L HN -0.139 nan 8.230 nan 0.000 0.457 378 P HA 0.109 nan 4.420 nan 0.000 0.272 378 P C -1.442 175.869 177.300 0.019 0.000 1.223 378 P CA -0.272 62.843 63.100 0.025 0.000 0.784 378 P CB 0.536 32.247 31.700 0.019 0.000 0.923 379 D N 0.023 120.428 120.400 0.007 0.000 2.181 379 D HA 0.061 4.701 4.640 0.000 0.000 0.248 379 D C 1.200 177.497 176.300 -0.004 0.000 1.020 379 D CA -0.497 53.501 54.000 -0.004 0.000 0.891 379 D CB 1.421 42.217 40.800 -0.008 0.000 1.187 379 D HN -0.029 nan 8.370 nan 0.000 0.443 380 V N 2.380 122.289 119.914 -0.008 0.000 2.453 380 V HA -0.271 3.849 4.120 0.000 0.000 0.252 380 V C 1.320 177.407 176.094 -0.011 0.000 1.068 380 V CA 2.049 64.344 62.300 -0.010 0.000 1.070 380 V CB -0.174 31.642 31.823 -0.011 0.000 0.664 380 V HN 0.466 nan 8.190 nan 0.000 0.461 381 E N 0.250 120.445 120.200 -0.009 0.000 2.338 381 E HA -0.087 4.263 4.350 0.000 0.000 0.197 381 E C 2.140 178.738 176.600 -0.003 0.000 1.007 381 E CA 1.262 57.658 56.400 -0.006 0.000 0.849 381 E CB -0.210 29.488 29.700 -0.003 0.000 0.774 381 E HN 0.648 nan 8.360 nan 0.000 0.506 382 S N 0.051 115.749 115.700 -0.003 0.000 2.548 382 S HA 0.150 4.620 4.470 0.000 0.000 0.215 382 S C 0.622 175.220 174.600 -0.003 0.000 0.976 382 S CA -0.195 58.005 58.200 0.000 0.000 0.908 382 S CB 0.028 63.230 63.200 0.003 0.000 0.781 382 S HN 0.141 nan 8.310 nan 0.000 0.519 383 L N 2.983 124.197 121.223 -0.014 0.000 2.485 383 L HA 0.149 4.489 4.340 0.000 0.000 0.275 383 L C 1.963 178.808 176.870 -0.042 0.000 1.207 383 L CA -0.241 54.582 54.840 -0.029 0.000 0.855 383 L CB 0.353 42.387 42.059 -0.042 0.000 1.114 383 L HN 0.277 nan 8.230 nan 0.000 0.485 384 R N 1.954 122.425 120.500 -0.048 0.000 2.200 384 R HA 0.067 4.407 4.340 0.000 0.000 0.208 384 R C 0.325 176.498 176.300 -0.211 0.000 1.033 384 R CA 0.248 56.322 56.100 -0.043 0.000 1.000 384 R CB -0.048 30.262 30.300 0.016 0.000 0.906 384 R HN 0.318 nan 8.270 nan 0.000 0.462 385 I N 4.946 125.301 120.570 -0.357 0.000 2.517 385 I HA 0.132 4.302 4.170 0.000 0.000 0.285 385 I C -1.945 173.852 176.117 -0.533 0.000 1.106 385 I CA -3.703 57.130 61.300 -0.779 0.000 1.402 385 I CB 0.494 38.155 38.000 -0.565 0.000 1.399 385 I HN 0.055 nan 8.210 nan 0.000 0.535 386 P HA -0.019 nan 4.420 nan 0.000 0.267 386 P C 1.009 178.218 177.300 -0.153 0.000 1.209 386 P CA 0.122 63.083 63.100 -0.232 0.000 0.763 386 P CB 1.342 32.954 31.700 -0.147 0.000 0.816 387 V N 3.154 123.021 119.914 -0.079 0.000 2.594 387 V HA -0.244 3.876 4.120 0.000 0.000 0.253 387 V C 2.493 178.559 176.094 -0.046 0.000 1.069 387 V CA 2.226 64.488 62.300 -0.064 0.000 1.082 387 V CB -0.829 30.966 31.823 -0.046 0.000 0.680 387 V HN 0.509 nan 8.190 nan 0.000 0.469 388 Q N -0.844 118.950 119.800 -0.010 0.000 2.224 388 Q HA -0.218 4.122 4.340 0.000 0.000 0.203 388 Q C 1.875 177.858 176.000 -0.029 0.000 0.970 388 Q CA 2.159 57.960 55.803 -0.004 0.000 0.865 388 Q CB -0.621 28.146 28.738 0.049 0.000 0.922 388 Q HN 0.832 nan 8.270 nan 0.000 0.445 389 Y N -0.188 120.024 120.300 -0.145 0.000 2.163 389 Y HA -0.130 4.420 4.550 0.000 0.000 0.288 389 Y C 1.520 177.295 175.900 -0.209 0.000 1.136 389 Y CA 1.606 59.579 58.100 -0.212 0.000 1.147 389 Y CB -0.047 38.205 38.460 -0.346 0.000 0.987 389 Y HN 0.121 nan 8.280 nan 0.000 0.509 390 L N -0.349 120.838 121.223 -0.061 0.000 2.083 390 L HA -0.205 4.136 4.340 0.000 0.000 0.209 390 L C 2.764 179.501 176.870 -0.223 0.000 1.083 390 L CA 1.114 55.875 54.840 -0.131 0.000 0.752 390 L CB -0.967 41.043 42.059 -0.082 0.000 0.899 390 L HN 0.340 nan 8.230 nan 0.000 0.433 391 A N 0.250 122.960 122.820 -0.184 0.000 1.930 391 A HA -0.194 4.126 4.320 0.000 0.000 0.217 391 A C 2.019 179.463 177.584 -0.233 0.000 1.175 391 A CA 1.724 53.647 52.037 -0.190 0.000 0.627 391 A CB -0.518 18.406 19.000 -0.127 0.000 0.815 391 A HN 0.420 nan 8.150 nan 0.000 0.443 392 N N -0.258 118.290 118.700 -0.254 0.000 2.223 392 N HA -0.129 4.611 4.740 0.000 0.000 0.185 392 N C 1.503 176.808 175.510 -0.340 0.000 1.016 392 N CA 1.346 54.242 53.050 -0.255 0.000 0.863 392 N CB -0.482 37.843 38.487 -0.270 0.000 0.983 392 N HN 0.438 nan 8.380 nan 0.000 0.429 393 L N 0.207 121.140 121.223 -0.484 0.000 2.072 393 L HA 0.071 4.411 4.340 0.000 0.000 0.205 393 L C 1.685 178.115 176.870 -0.733 0.000 1.079 393 L CA 1.444 55.884 54.840 -0.668 0.000 0.752 393 L CB -0.098 41.649 42.059 -0.520 0.000 0.906 393 L HN 0.083 nan 8.230 nan 0.000 0.436 394 L N -2.226 118.708 121.223 -0.481 0.000 2.609 394 L HA 0.182 4.522 4.340 0.000 0.000 0.230 394 L C 0.885 177.509 176.870 -0.410 0.000 1.064 394 L CA 0.804 55.384 54.840 -0.434 0.000 0.873 394 L CB -0.102 41.744 42.059 -0.355 0.000 1.139 394 L HN 0.294 nan 8.230 nan 0.000 0.490 395 T N -3.144 111.209 114.554 -0.336 0.000 3.380 395 T HA 0.566 4.916 4.350 0.000 0.000 0.289 395 T C 0.773 175.366 174.700 -0.177 0.000 1.012 395 T CA 0.191 62.118 62.100 -0.288 0.000 0.944 395 T CB 0.847 69.535 68.868 -0.300 0.000 1.172 395 T HN 0.187 nan 8.240 nan 0.000 0.502 396 A N 0.263 122.981 122.820 -0.171 0.000 2.832 396 A HA 0.139 4.459 4.320 0.000 0.000 0.280 396 A C 1.908 179.440 177.584 -0.085 0.000 1.464 396 A CA 1.169 53.142 52.037 -0.107 0.000 0.804 396 A CB -2.156 16.804 19.000 -0.067 0.000 1.020 396 A HN 2.320 nan 8.150 nan 0.000 0.563 397 G N -1.654 107.080 108.800 -0.109 0.000 2.199 397 G HA2 -0.165 3.795 3.960 0.000 0.000 0.254 397 G HA3 -0.165 3.795 3.960 0.000 0.000 0.254 397 G C -0.076 174.784 174.900 -0.066 0.000 0.982 397 G CA 0.951 46.002 45.100 -0.081 0.000 0.632 397 G HN 1.658 nan 8.290 nan 0.000 0.529 398 D N 1.286 121.642 120.400 -0.072 0.000 2.339 398 D HA 0.478 5.119 4.640 0.000 0.000 0.241 398 D C 1.937 178.197 176.300 -0.067 0.000 1.183 398 D CA 0.545 54.514 54.000 -0.051 0.000 0.859 398 D CB 0.908 41.688 40.800 -0.032 0.000 1.067 398 D HN 0.269 nan 8.370 nan 0.000 0.484 399 T N 1.169 115.694 114.554 -0.049 0.000 3.055 399 T HA -0.092 4.258 4.350 0.000 0.000 0.265 399 T C 1.698 176.372 174.700 -0.044 0.000 1.111 399 T CA 0.567 62.635 62.100 -0.052 0.000 1.118 399 T CB 0.089 68.937 68.868 -0.033 0.000 0.909 399 T HN 0.381 nan 8.240 nan 0.000 0.501 400 K N 1.908 122.293 120.400 -0.026 0.000 2.020 400 K HA -0.085 4.235 4.320 0.000 0.000 0.212 400 K C -0.515 176.078 176.600 -0.010 0.000 1.050 400 K CA 1.693 57.974 56.287 -0.009 0.000 0.929 400 K CB -0.830 31.676 32.500 0.010 0.000 0.714 400 K HN 0.329 nan 8.250 nan 0.000 0.443 401 P HA -0.087 nan 4.420 nan 0.000 0.221 401 P C 1.488 178.735 177.300 -0.088 0.000 1.150 401 P CA 0.950 64.025 63.100 -0.043 0.000 0.800 401 P CB 0.042 31.660 31.700 -0.137 0.000 0.787 402 V N 0.311 120.158 119.914 -0.110 0.000 2.307 402 V HA -0.195 3.925 4.120 0.000 0.000 0.245 402 V C 2.767 178.830 176.094 -0.052 0.000 1.045 402 V CA 1.470 63.711 62.300 -0.097 0.000 1.024 402 V CB -1.239 30.519 31.823 -0.108 0.000 0.651 402 V HN -0.004 nan 8.190 nan 0.000 0.449 403 L N -0.262 120.937 121.223 -0.040 0.000 2.046 403 L HA -0.201 4.139 4.340 0.000 0.000 0.208 403 L C 2.740 179.605 176.870 -0.009 0.000 1.077 403 L CA 1.915 56.741 54.840 -0.023 0.000 0.747 403 L CB -0.593 41.455 42.059 -0.018 0.000 0.896 403 L HN 0.273 nan 8.230 nan 0.000 0.432 404 R N 0.244 120.743 120.500 -0.001 0.000 2.083 404 R HA -0.210 4.130 4.340 0.000 0.000 0.237 404 R C 2.337 178.651 176.300 0.023 0.000 1.137 404 R CA 1.578 57.688 56.100 0.017 0.000 0.951 404 R CB -0.290 30.031 30.300 0.036 0.000 0.851 404 R HN 0.343 nan 8.270 nan 0.000 0.434 405 A N 1.187 124.018 122.820 0.019 0.000 1.865 405 A HA -0.165 4.155 4.320 0.000 0.000 0.217 405 A C 2.246 179.842 177.584 0.021 0.000 1.191 405 A CA 1.591 53.646 52.037 0.030 0.000 0.623 405 A CB -0.706 18.306 19.000 0.020 0.000 0.826 405 A HN 0.364 nan 8.150 nan 0.000 0.444 406 L N -0.909 120.318 121.223 0.006 0.000 2.046 406 L HA -0.198 4.142 4.340 0.000 0.000 0.208 406 L C 2.659 179.534 176.870 0.007 0.000 1.077 406 L CA 1.881 56.724 54.840 0.005 0.000 0.747 406 L CB -0.507 41.547 42.059 -0.008 0.000 0.896 406 L HN 0.385 nan 8.230 nan 0.000 0.432 407 K N 0.199 120.601 120.400 0.003 0.000 2.026 407 K HA -0.169 4.151 4.320 0.000 0.000 0.208 407 K C 2.357 178.960 176.600 0.005 0.000 1.048 407 K CA 1.367 57.654 56.287 0.001 0.000 0.929 407 K CB 0.010 32.508 32.500 -0.003 0.000 0.713 407 K HN 0.217 nan 8.250 nan 0.000 0.439 408 R N -0.158 120.347 120.500 0.008 0.000 2.081 408 R HA -0.083 4.257 4.340 0.000 0.000 0.235 408 R C 2.388 178.688 176.300 0.000 0.000 1.131 408 R CA 1.421 57.523 56.100 0.003 0.000 0.960 408 R CB -0.155 30.153 30.300 0.013 0.000 0.856 408 R HN 0.223 nan 8.270 nan 0.000 0.436 409 M N 0.446 120.052 119.600 0.010 0.000 2.086 409 M HA -0.147 4.333 4.480 0.000 0.000 0.261 409 M C 2.370 178.691 176.300 0.036 0.000 1.067 409 M CA 1.577 56.887 55.300 0.017 0.000 1.116 409 M CB -0.736 31.880 32.600 0.027 0.000 1.348 409 M HN 0.179 nan 8.290 nan 0.000 0.407 410 L N -0.134 121.110 121.223 0.034 0.000 2.083 410 L HA -0.172 4.168 4.340 0.000 0.000 0.209 410 L C 2.809 179.723 176.870 0.073 0.000 1.083 410 L CA 1.117 55.986 54.840 0.048 0.000 0.752 410 L CB -0.921 41.156 42.059 0.029 0.000 0.899 410 L HN 0.274 nan 8.230 nan 0.000 0.433 411 A N -0.130 122.721 122.820 0.051 0.000 1.877 411 A HA -0.289 4.031 4.320 0.000 0.000 0.216 411 A C 2.361 180.024 177.584 0.132 0.000 1.186 411 A CA 1.995 54.074 52.037 0.071 0.000 0.620 411 A CB -0.577 18.432 19.000 0.015 0.000 0.822 411 A HN 0.441 nan 8.150 nan 0.000 0.443 412 M N -0.520 119.131 119.600 0.085 0.000 2.082 412 M HA -0.244 4.236 4.480 0.000 0.000 0.258 412 M C 2.267 178.659 176.300 0.155 0.000 1.069 412 M CA 2.019 57.391 55.300 0.120 0.000 1.102 412 M CB -0.235 32.400 32.600 0.058 0.000 1.336 412 M HN 0.415 nan 8.290 nan 0.000 0.404 413 R N -1.034 119.538 120.500 0.120 0.000 2.081 413 R HA -0.200 4.140 4.340 0.000 0.000 0.235 413 R C 2.547 178.900 176.300 0.088 0.000 1.131 413 R CA 1.726 57.883 56.100 0.094 0.000 0.960 413 R CB -1.047 29.303 30.300 0.084 0.000 0.856 413 R HN 0.622 nan 8.270 nan 0.000 0.436 414 H N 0.217 119.316 119.070 0.048 0.000 2.321 414 H HA -0.207 4.349 4.556 0.000 0.000 0.300 414 H C 1.897 177.255 175.328 0.049 0.000 1.087 414 H CA 2.042 58.114 56.048 0.041 0.000 1.319 414 H CB -0.279 29.511 29.762 0.047 0.000 1.379 414 H HN 0.307 nan 8.280 nan 0.000 0.501 415 Y N 1.837 122.153 120.300 0.026 0.000 2.145 415 Y HA -0.175 4.375 4.550 0.000 0.000 0.286 415 Y C 2.376 178.201 175.900 -0.125 0.000 1.145 415 Y CA 1.722 59.798 58.100 -0.041 0.000 1.148 415 Y CB -0.024 38.443 38.460 0.011 0.000 0.981 415 Y HN 0.006 nan 8.280 nan 0.000 0.507 416 K N 0.588 120.831 120.400 -0.261 0.000 2.148 416 K HA -0.169 4.151 4.320 0.000 0.000 0.204 416 K C 2.182 178.587 176.600 -0.324 0.000 1.050 416 K CA 1.386 57.425 56.287 -0.415 0.000 0.942 416 K CB -0.438 31.885 32.500 -0.295 0.000 0.724 416 K HN 0.416 nan 8.250 nan 0.000 0.446 417 R N 0.681 121.042 120.500 -0.231 0.000 2.090 417 R HA -0.030 4.310 4.340 0.000 0.000 0.228 417 R C 2.117 178.278 176.300 -0.231 0.000 1.110 417 R CA 1.119 57.103 56.100 -0.193 0.000 0.973 417 R CB -0.093 30.121 30.300 -0.144 0.000 0.869 417 R HN 0.125 nan 8.270 nan 0.000 0.440 418 A N 1.077 123.713 122.820 -0.307 0.000 1.902 418 A HA -0.233 4.087 4.320 0.000 0.000 0.217 418 A C 2.018 179.459 177.584 -0.237 0.000 1.181 418 A CA 1.720 53.597 52.037 -0.267 0.000 0.623 418 A CB -0.556 18.277 19.000 -0.278 0.000 0.818 418 A HN 0.600 nan 8.150 nan 0.000 0.443 419 E N -0.409 119.595 120.200 -0.327 0.000 2.028 419 E HA -0.171 4.179 4.350 0.000 0.000 0.191 419 E C 2.048 178.519 176.600 -0.216 0.000 0.988 419 E CA 1.900 58.117 56.400 -0.304 0.000 0.799 419 E CB -0.184 29.236 29.700 -0.467 0.000 0.755 419 E HN 0.686 nan 8.360 nan 0.000 0.447 420 T N -2.248 112.177 114.554 -0.215 0.000 3.067 420 T HA 0.065 4.415 4.350 0.000 0.000 0.261 420 T C 1.721 176.357 174.700 -0.107 0.000 1.110 420 T CA 0.673 62.683 62.100 -0.149 0.000 1.113 420 T CB 0.484 69.264 68.868 -0.145 0.000 0.917 420 T HN 0.029 nan 8.240 nan 0.000 0.499 421 V N 1.375 121.222 119.914 -0.111 0.000 2.743 421 V HA 0.105 4.226 4.120 0.000 0.000 0.237 421 V C 2.146 178.195 176.094 -0.075 0.000 1.113 421 V CA 0.976 63.227 62.300 -0.080 0.000 1.141 421 V CB 0.052 31.830 31.823 -0.075 0.000 0.873 421 V HN 0.322 nan 8.190 nan 0.000 0.486 422 D N 0.636 120.982 120.400 -0.091 0.000 2.289 422 D HA 0.108 4.748 4.640 0.000 0.000 0.207 422 D C 1.645 177.902 176.300 -0.073 0.000 0.966 422 D CA 1.226 55.181 54.000 -0.076 0.000 0.868 422 D CB 0.083 40.835 40.800 -0.080 0.000 0.943 422 D HN 0.514 nan 8.370 nan 0.000 0.514 423 G N 1.358 110.103 108.800 -0.091 0.000 2.272 423 G HA2 -0.300 3.660 3.960 0.000 0.000 0.280 423 G HA3 -0.300 3.660 3.960 0.000 0.000 0.280 423 G C -0.039 174.818 174.900 -0.073 0.000 1.067 423 G CA 0.352 45.403 45.100 -0.081 0.000 0.902 423 G HN 0.332 nan 8.290 nan 0.000 0.500 424 K N -1.387 118.958 120.400 -0.091 0.000 2.512 424 K HA 0.652 4.972 4.320 0.000 0.000 0.263 424 K C -0.392 176.160 176.600 -0.079 0.000 0.966 424 K CA -1.104 55.144 56.287 -0.066 0.000 0.851 424 K CB 2.594 35.064 32.500 -0.049 0.000 1.395 424 K HN 0.048 nan 8.250 nan 0.000 0.440 425 V N 1.536 121.436 119.914 -0.024 0.000 2.465 425 V HA 0.242 4.362 4.120 0.000 0.000 0.279 425 V C -0.757 175.377 176.094 0.067 0.000 1.045 425 V CA -0.072 62.247 62.300 0.033 0.000 0.938 425 V CB 1.154 33.021 31.823 0.074 0.000 0.986 425 V HN 0.707 nan 8.190 nan 0.000 0.467 426 D N 2.829 123.310 120.400 0.135 0.000 2.375 426 D HA 0.222 4.862 4.640 0.000 0.000 0.241 426 D C 0.567 177.042 176.300 0.293 0.000 1.361 426 D CA -0.154 53.944 54.000 0.164 0.000 0.995 426 D CB 1.886 42.747 40.800 0.102 0.000 1.312 426 D HN 0.609 nan 8.370 nan 0.000 0.576 427 T N 0.455 115.128 114.554 0.198 0.000 3.105 427 T HA 0.141 4.491 4.350 0.000 0.000 0.253 427 T C 1.606 176.352 174.700 0.076 0.000 1.047 427 T CA -0.289 61.881 62.100 0.116 0.000 0.944 427 T CB 0.331 69.211 68.868 0.021 0.000 1.016 427 T HN 0.201 nan 8.240 nan 0.000 0.544 428 R N 1.280 121.844 120.500 0.107 0.000 2.112 428 R HA -0.114 4.226 4.340 0.000 0.000 0.242 428 R C 2.567 178.852 176.300 -0.024 0.000 1.137 428 R CA 1.953 58.078 56.100 0.040 0.000 0.944 428 R CB -0.858 29.474 30.300 0.053 0.000 0.857 428 R HN 0.530 nan 8.270 nan 0.000 0.435 429 A N 0.861 123.644 122.820 -0.061 0.000 1.933 429 A HA -0.114 4.206 4.320 0.000 0.000 0.218 429 A C 2.293 179.853 177.584 -0.040 0.000 1.175 429 A CA 1.057 53.019 52.037 -0.125 0.000 0.628 429 A CB -0.439 18.432 19.000 -0.215 0.000 0.814 429 A HN 0.295 nan 8.150 nan 0.000 0.444 430 L N -1.005 120.210 121.223 -0.012 0.000 2.046 430 L HA -0.204 4.136 4.340 0.000 0.000 0.208 430 L C 2.567 179.409 176.870 -0.048 0.000 1.077 430 L CA 1.746 56.552 54.840 -0.058 0.000 0.747 430 L CB -0.688 41.283 42.059 -0.146 0.000 0.896 430 L HN 0.437 nan 8.230 nan 0.000 0.432 431 E N 0.078 120.257 120.200 -0.036 0.000 2.110 431 E HA -0.280 4.070 4.350 0.000 0.000 0.193 431 E C 2.064 178.651 176.600 -0.022 0.000 0.988 431 E CA 1.278 57.663 56.400 -0.025 0.000 0.804 431 E CB -0.000 29.691 29.700 -0.014 0.000 0.745 431 E HN 0.399 nan 8.360 nan 0.000 0.458 432 E N 0.160 120.343 120.200 -0.028 0.000 2.153 432 E HA -0.150 4.200 4.350 0.000 0.000 0.194 432 E C 1.593 178.181 176.600 -0.020 0.000 0.988 432 E CA 1.384 57.768 56.400 -0.027 0.000 0.811 432 E CB 0.295 29.970 29.700 -0.043 0.000 0.746 432 E HN 0.251 nan 8.360 nan 0.000 0.466 433 V N -3.903 116.000 119.914 -0.020 0.000 3.483 433 V HA 0.470 4.590 4.120 0.000 0.000 0.301 433 V C 1.078 177.172 176.094 -0.000 0.000 1.389 433 V CA 0.278 62.572 62.300 -0.009 0.000 1.101 433 V CB 0.115 31.932 31.823 -0.009 0.000 0.971 433 V HN 0.246 nan 8.190 nan 0.000 0.434 434 G N 0.861 109.657 108.800 -0.006 0.000 2.147 434 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 434 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 434 G C -0.171 174.730 174.900 0.003 0.000 1.005 434 G CA 0.542 45.644 45.100 0.002 0.000 0.713 434 G HN 0.570 nan 8.290 nan 0.000 0.515 435 L N 0.876 122.087 121.223 -0.020 0.000 2.360 435 L HA 0.710 5.050 4.340 0.000 0.000 0.271 435 L C 1.268 178.098 176.870 -0.066 0.000 1.057 435 L CA -0.326 54.494 54.840 -0.033 0.000 0.803 435 L CB 1.668 43.685 42.059 -0.071 0.000 1.207 435 L HN 0.366 nan 8.230 nan 0.000 0.445 436 T N -2.949 111.569 114.554 -0.061 0.000 2.936 436 T HA 0.261 4.611 4.350 0.000 0.000 0.282 436 T C 0.745 175.343 174.700 -0.171 0.000 1.003 436 T CA -0.773 61.277 62.100 -0.083 0.000 1.005 436 T CB 1.588 70.440 68.868 -0.027 0.000 1.097 436 T HN 0.615 nan 8.240 nan 0.000 0.532 437 E N 0.382 120.458 120.200 -0.207 0.000 2.077 437 E HA -0.124 4.226 4.350 0.000 0.000 0.193 437 E C 2.398 178.916 176.600 -0.136 0.000 0.989 437 E CA 1.174 57.382 56.400 -0.320 0.000 0.800 437 E CB -0.375 29.219 29.700 -0.177 0.000 0.746 437 E HN 0.790 nan 8.360 nan 0.000 0.452 438 A N 1.103 123.903 122.820 -0.035 0.000 1.933 438 A HA -0.249 4.071 4.320 0.000 0.000 0.218 438 A C 2.012 179.628 177.584 0.054 0.000 1.175 438 A CA 1.341 53.400 52.037 0.037 0.000 0.628 438 A CB -0.365 18.671 19.000 0.059 0.000 0.814 438 A HN 0.197 nan 8.150 nan 0.000 0.444 439 Q N -0.695 119.121 119.800 0.027 0.000 2.079 439 Q HA -0.062 4.278 4.340 0.000 0.000 0.200 439 Q C 2.439 178.353 176.000 -0.143 0.000 0.974 439 Q CA 1.268 57.100 55.803 0.049 0.000 0.840 439 Q CB -0.372 28.413 28.738 0.079 0.000 0.898 439 Q HN 0.679 nan 8.270 nan 0.000 0.430 440 A N 1.103 123.821 122.820 -0.170 0.000 1.933 440 A HA -0.247 4.073 4.320 0.000 0.000 0.218 440 A C 1.955 179.525 177.584 -0.022 0.000 1.175 440 A CA 1.465 53.399 52.037 -0.173 0.000 0.628 440 A CB -0.410 18.421 19.000 -0.283 0.000 0.814 440 A HN 0.345 nan 8.150 nan 0.000 0.444 441 Q N -1.040 118.795 119.800 0.058 0.000 2.172 441 Q HA -0.150 4.190 4.340 0.000 0.000 0.200 441 Q C 2.049 178.158 176.000 0.181 0.000 0.964 441 Q CA 1.371 57.276 55.803 0.169 0.000 0.855 441 Q CB -0.088 28.750 28.738 0.167 0.000 0.918 441 Q HN 0.843 nan 8.270 nan 0.000 0.444 442 E N 0.596 120.873 120.200 0.129 0.000 2.107 442 E HA -0.135 4.215 4.350 0.000 0.000 0.191 442 E C 1.951 178.595 176.600 0.074 0.000 0.982 442 E CA 0.561 57.108 56.400 0.245 0.000 0.809 442 E CB 0.094 30.036 29.700 0.404 0.000 0.756 442 E HN 0.318 nan 8.360 nan 0.000 0.459 443 M N -0.291 119.034 119.600 -0.459 0.000 2.108 443 M HA -0.204 4.276 4.480 0.000 0.000 0.261 443 M C 2.180 178.367 176.300 -0.189 0.000 1.066 443 M CA 1.595 56.392 55.300 -0.838 0.000 1.107 443 M CB -0.376 31.705 32.600 -0.866 0.000 1.356 443 M HN 0.261 nan 8.290 nan 0.000 0.406 444 Y N 0.755 120.979 120.300 -0.127 0.000 2.181 444 Y HA -0.272 4.278 4.550 0.000 0.000 0.288 444 Y C 2.567 178.485 175.900 0.031 0.000 1.146 444 Y CA 1.943 60.030 58.100 -0.021 0.000 1.164 444 Y CB -0.243 38.225 38.460 0.013 0.000 0.982 444 Y HN 0.121 nan 8.280 nan 0.000 0.515 445 R N -0.917 119.630 120.500 0.079 0.000 2.083 445 R HA -0.239 4.101 4.340 0.000 0.000 0.237 445 R C 1.784 178.021 176.300 -0.104 0.000 1.137 445 R CA 2.248 58.328 56.100 -0.033 0.000 0.951 445 R CB -0.853 29.493 30.300 0.076 0.000 0.851 445 R HN 0.485 nan 8.270 nan 0.000 0.434 446 Y N 0.305 120.615 120.300 0.016 0.000 2.286 446 Y HA -0.024 4.526 4.550 0.000 0.000 0.293 446 Y C 2.101 178.063 175.900 0.103 0.000 1.124 446 Y CA 1.019 59.181 58.100 0.104 0.000 1.178 446 Y CB 0.159 38.737 38.460 0.197 0.000 1.010 446 Y HN 0.022 nan 8.280 nan 0.000 0.536 447 L N -1.784 119.512 121.223 0.122 0.000 2.202 447 L HA 0.042 4.382 4.340 0.000 0.000 0.205 447 L C 2.384 179.260 176.870 0.010 0.000 1.083 447 L CA 0.803 55.696 54.840 0.088 0.000 0.790 447 L CB -0.464 41.600 42.059 0.010 0.000 0.942 447 L HN 0.136 nan 8.230 nan 0.000 0.452 448 A N 0.133 122.847 122.820 -0.176 0.000 1.884 448 A HA 0.026 4.346 4.320 0.000 0.000 0.212 448 A C 2.081 179.500 177.584 -0.276 0.000 1.265 448 A CA 0.472 52.336 52.037 -0.290 0.000 0.626 448 A CB -0.308 18.293 19.000 -0.665 0.000 0.943 448 A HN 0.104 nan 8.150 nan 0.000 0.466 449 I N -0.343 119.995 120.570 -0.386 0.000 2.202 449 I HA -0.069 4.101 4.170 0.000 0.000 0.242 449 I C 1.839 177.872 176.117 -0.141 0.000 1.091 449 I CA 1.351 62.514 61.300 -0.228 0.000 1.368 449 I CB -1.698 36.173 38.000 -0.214 0.000 1.058 449 I HN 0.579 nan 8.210 nan 0.000 0.410 450 A N 1.928 124.669 122.820 -0.131 0.000 2.560 450 A HA -0.275 4.045 4.320 0.000 0.000 0.299 450 A C 0.412 177.911 177.584 -0.143 0.000 1.484 450 A CA 0.565 52.546 52.037 -0.093 0.000 0.749 450 A CB -2.758 16.218 19.000 -0.040 0.000 1.072 450 A HN 0.666 nan 8.150 nan 0.000 0.426 451 N N -1.146 117.469 118.700 -0.141 0.000 2.395 451 N HA 0.213 4.953 4.740 0.000 0.000 0.246 451 N C 0.965 176.416 175.510 -0.098 0.000 1.246 451 N CA 0.417 53.416 53.050 -0.085 0.000 0.879 451 N CB 0.108 38.553 38.487 -0.070 0.000 1.098 451 N HN 0.542 nan 8.380 nan 0.000 0.444 452 Y N 1.900 122.107 120.300 -0.155 0.000 2.102 452 Y HA -0.328 4.222 4.550 0.000 0.000 0.280 452 Y C 2.320 178.137 175.900 -0.138 0.000 1.178 452 Y CA 1.932 59.937 58.100 -0.159 0.000 1.146 452 Y CB -0.009 38.450 38.460 -0.003 0.000 0.968 452 Y HN 0.653 nan 8.280 nan 0.000 0.504 453 E N -0.887 119.409 120.200 0.160 0.000 2.409 453 E HA -0.189 4.161 4.350 0.000 0.000 0.198 453 E C 0.889 177.473 176.600 -0.027 0.000 1.024 453 E CA 1.466 57.927 56.400 0.101 0.000 0.861 453 E CB -0.313 29.460 29.700 0.121 0.000 0.788 453 E HN 0.558 nan 8.360 nan 0.000 0.521 454 D N 0.769 121.093 120.400 -0.127 0.000 2.338 454 D HA 0.083 4.723 4.640 0.000 0.000 0.208 454 D C 1.915 178.189 176.300 -0.043 0.000 0.997 454 D CA 0.225 54.151 54.000 -0.124 0.000 0.880 454 D CB 0.086 40.641 40.800 -0.408 0.000 0.980 454 D HN 0.197 nan 8.370 nan 0.000 0.509 455 R N -0.208 120.052 120.500 -0.400 0.000 2.119 455 R HA 0.056 4.396 4.340 0.000 0.000 0.222 455 R C 0.007 175.921 176.300 -0.644 0.000 1.088 455 R CA 0.601 56.248 56.100 -0.756 0.000 0.984 455 R CB 0.156 29.511 30.300 -1.577 0.000 0.884 455 R HN 0.071 nan 8.270 nan 0.000 0.447 456 F N 0.135 119.949 119.950 -0.226 0.000 2.382 456 F HA 0.313 4.840 4.527 0.000 0.000 0.361 456 F C -0.232 175.519 175.800 -0.080 0.000 1.109 456 F CA -1.286 56.598 58.000 -0.193 0.000 1.031 456 F CB 1.693 40.465 39.000 -0.380 0.000 1.234 456 F HN -0.389 nan 8.300 nan 0.000 0.445 457 V N 4.473 124.479 119.914 0.153 0.000 2.260 457 V HA 0.295 4.415 4.120 0.000 0.000 0.263 457 V C -0.409 175.743 176.094 0.097 0.000 1.036 457 V CA -0.568 61.800 62.300 0.113 0.000 0.874 457 V CB 0.887 32.773 31.823 0.105 0.000 1.116 457 V HN 0.488 nan 8.190 nan 0.000 0.454 458 V N 6.344 126.314 119.914 0.092 0.000 2.350 458 V HA 0.447 4.567 4.120 0.000 0.000 0.276 458 V C -1.620 174.507 176.094 0.055 0.000 1.028 458 V CA -1.319 61.024 62.300 0.071 0.000 0.860 458 V CB 1.759 33.613 31.823 0.052 0.000 0.990 458 V HN 0.568 nan 8.190 nan 0.000 0.453 459 P HA 0.280 nan 4.420 nan 0.000 0.281 459 P C -0.198 177.115 177.300 0.021 0.000 1.281 459 P CA -0.401 62.726 63.100 0.045 0.000 0.811 459 P CB 1.238 32.978 31.700 0.067 0.000 1.154 460 S N -0.466 115.211 115.700 -0.037 0.000 2.576 460 S HA 0.081 4.551 4.470 0.000 0.000 0.276 460 S C 1.086 175.659 174.600 -0.045 0.000 1.339 460 S CA -0.218 57.906 58.200 -0.127 0.000 1.039 460 S CB -0.398 62.567 63.200 -0.392 0.000 0.902 460 S HN 0.354 nan 8.310 nan 0.000 0.516 461 S N 2.764 118.457 115.700 -0.012 0.000 2.593 461 S HA 0.131 4.601 4.470 0.000 0.000 0.217 461 S C -0.148 174.529 174.600 0.128 0.000 0.966 461 S CA -0.136 58.108 58.200 0.073 0.000 0.914 461 S CB -0.498 62.744 63.200 0.071 0.000 0.776 461 S HN 0.854 nan 8.310 nan 0.000 0.523 462 H N 1.141 120.229 119.070 0.031 0.000 2.680 462 H HA -0.117 4.439 4.556 0.000 0.000 0.328 462 H C 0.822 176.168 175.328 0.030 0.000 1.139 462 H CA 0.469 56.534 56.048 0.027 0.000 1.124 462 H CB -0.942 28.831 29.762 0.018 0.000 1.584 462 H HN 0.474 nan 8.280 nan 0.000 0.410 463 R N 0.970 121.520 120.500 0.083 0.000 2.293 463 R HA -0.108 4.232 4.340 0.000 0.000 0.219 463 R C 2.042 178.390 176.300 0.079 0.000 1.091 463 R CA 1.256 57.402 56.100 0.076 0.000 1.004 463 R CB 0.145 30.481 30.300 0.060 0.000 0.865 463 R HN 0.589 nan 8.270 nan 0.000 0.469 464 E N 1.366 121.623 120.200 0.095 0.000 2.285 464 E HA -0.090 4.260 4.350 0.000 0.000 0.194 464 E C 0.468 177.117 176.600 0.080 0.000 0.997 464 E CA 0.424 56.879 56.400 0.091 0.000 0.845 464 E CB -0.113 29.648 29.700 0.101 0.000 0.782 464 E HN 0.270 nan 8.360 nan 0.000 0.491 465 L N 1.248 122.523 121.223 0.088 0.000 2.410 465 L HA 0.202 4.542 4.340 0.000 0.000 0.273 465 L C 1.041 177.932 176.870 0.035 0.000 1.152 465 L CA 0.382 55.252 54.840 0.051 0.000 0.855 465 L CB 0.637 42.717 42.059 0.036 0.000 1.129 465 L HN 0.265 nan 8.230 nan 0.000 0.463 466 A N 2.800 125.633 122.820 0.021 0.000 2.861 466 A HA -0.221 4.099 4.320 0.000 0.000 0.261 466 A C 0.549 178.145 177.584 0.019 0.000 1.351 466 A CA 1.567 53.613 52.037 0.014 0.000 0.904 466 A CB -1.432 17.572 19.000 0.007 0.000 1.076 466 A HN 0.861 nan 8.150 nan 0.000 0.729 467 R N -1.686 118.832 120.500 0.030 0.000 2.962 467 R HA 0.660 5.001 4.340 0.000 0.000 0.256 467 R C -0.802 175.525 176.300 0.045 0.000 1.199 467 R CA -0.847 55.273 56.100 0.034 0.000 1.012 467 R CB 0.933 31.257 30.300 0.039 0.000 1.289 467 R HN 0.367 nan 8.270 nan 0.000 0.462 468 E N 0.529 120.759 120.200 0.051 0.000 2.346 468 E HA 0.243 4.593 4.350 0.000 0.000 0.239 468 E C -0.156 176.499 176.600 0.091 0.000 0.943 468 E CA -0.239 56.206 56.400 0.074 0.000 0.751 468 E CB 1.633 31.373 29.700 0.068 0.000 1.241 468 E HN 0.691 nan 8.360 nan 0.000 0.423 469 A N 3.191 126.075 122.820 0.107 0.000 1.969 469 A HA -0.162 4.158 4.320 0.000 0.000 0.218 469 A C 1.657 179.318 177.584 0.129 0.000 1.169 469 A CA 0.847 52.947 52.037 0.105 0.000 0.635 469 A CB -0.263 18.799 19.000 0.104 0.000 0.810 469 A HN 0.615 nan 8.150 nan 0.000 0.445 470 F N 1.724 121.690 119.950 0.026 0.000 2.051 470 F HA -0.067 4.460 4.527 0.000 0.000 0.296 470 F C -0.408 175.410 175.800 0.030 0.000 1.122 470 F CA 1.928 59.944 58.000 0.026 0.000 1.201 470 F CB -0.782 38.231 39.000 0.021 0.000 0.978 470 F HN 0.183 nan 8.300 nan 0.000 0.472 471 P HA -0.200 nan 4.420 nan 0.000 0.222 471 P C 1.271 178.525 177.300 -0.076 0.000 1.147 471 P CA 1.672 64.722 63.100 -0.083 0.000 0.790 471 P CB -0.253 31.467 31.700 0.033 0.000 0.780 472 E N 1.168 121.352 120.200 -0.027 0.000 2.072 472 E HA -0.174 4.176 4.350 0.000 0.000 0.190 472 E C 2.259 178.843 176.600 -0.026 0.000 0.982 472 E CA 0.863 57.263 56.400 -0.001 0.000 0.803 472 E CB -0.252 29.465 29.700 0.028 0.000 0.755 472 E HN 0.069 nan 8.360 nan 0.000 0.453 473 K N 0.430 120.789 120.400 -0.069 0.000 2.063 473 K HA -0.202 4.118 4.320 0.000 0.000 0.208 473 K C 1.621 178.160 176.600 -0.100 0.000 1.048 473 K CA 1.706 57.944 56.287 -0.082 0.000 0.928 473 K CB -0.171 32.267 32.500 -0.104 0.000 0.713 473 K HN 0.090 nan 8.250 nan 0.000 0.442 474 N N -0.036 118.552 118.700 -0.188 0.000 2.270 474 N HA -0.067 4.674 4.740 0.000 0.000 0.181 474 N C 1.550 177.095 175.510 0.058 0.000 1.016 474 N CA 1.547 54.519 53.050 -0.131 0.000 0.870 474 N CB 0.036 38.357 38.487 -0.277 0.000 0.979 474 N HN 0.476 nan 8.380 nan 0.000 0.431 475 G N -0.195 108.648 108.800 0.072 0.000 3.274 475 G HA2 0.091 4.051 3.960 0.000 0.000 0.250 475 G HA3 0.091 4.051 3.960 0.000 0.000 0.250 475 G C 0.540 175.596 174.900 0.260 0.000 1.024 475 G CA -0.126 45.104 45.100 0.217 0.000 0.840 475 G HN 0.397 nan 8.290 nan 0.000 0.522 476 C N -0.703 118.667 119.300 0.117 0.000 2.689 476 C HA 0.670 5.130 4.460 0.000 0.000 0.409 476 C C 1.982 176.943 174.990 -0.049 0.000 1.293 476 C CA 0.447 59.504 59.018 0.065 0.000 2.136 476 C CB 0.544 28.299 27.740 0.026 0.000 2.719 476 C HN 1.349 nan 8.230 nan 0.000 0.644 477 G N 0.877 109.617 108.800 -0.099 0.000 2.253 477 G HA2 -0.243 3.717 3.960 0.000 0.000 0.251 477 G HA3 -0.243 3.717 3.960 0.000 0.000 0.251 477 G C -0.146 174.536 174.900 -0.364 0.000 0.998 477 G CA 0.399 45.353 45.100 -0.244 0.000 0.621 477 G HN 0.836 nan 8.290 nan 0.000 0.524 478 F N 3.031 122.786 119.950 -0.326 0.000 2.541 478 F HA 0.412 4.939 4.527 0.000 0.000 0.347 478 F C 1.645 177.026 175.800 -0.699 0.000 1.242 478 F CA 0.696 58.288 58.000 -0.680 0.000 1.123 478 F CB 0.630 39.171 39.000 -0.764 0.000 1.354 478 F HN 0.094 nan 8.300 nan 0.000 0.621 479 T N -0.688 113.628 114.554 -0.396 0.000 3.820 479 T HA 0.067 4.417 4.350 0.000 0.000 0.224 479 T C 1.130 175.788 174.700 -0.070 0.000 0.869 479 T CA -0.250 61.719 62.100 -0.219 0.000 0.932 479 T CB -0.958 67.819 68.868 -0.152 0.000 1.259 479 T HN 0.250 nan 8.240 nan 0.000 0.676 480 F N 1.864 121.853 119.950 0.065 0.000 2.365 480 F HA 0.293 4.820 4.527 0.000 0.000 0.300 480 F C 1.960 177.780 175.800 0.033 0.000 1.090 480 F CA -0.143 57.886 58.000 0.049 0.000 1.408 480 F CB -0.880 38.152 39.000 0.054 0.000 1.060 480 F HN 0.646 nan 8.300 nan 0.000 0.534 481 G N 1.042 109.957 108.800 0.193 0.000 2.754 481 G HA2 -0.205 3.756 3.960 0.000 0.000 0.215 481 G HA3 -0.205 3.756 3.960 0.000 0.000 0.215 481 G C 0.385 175.382 174.900 0.161 0.000 1.121 481 G CA 0.164 45.344 45.100 0.134 0.000 0.954 481 G HN 0.383 nan 8.290 nan 0.000 0.511 482 D N -0.360 120.146 120.400 0.176 0.000 2.312 482 D HA 0.257 4.897 4.640 0.000 0.000 0.211 482 D C 2.081 178.480 176.300 0.166 0.000 0.964 482 D CA 1.184 55.293 54.000 0.181 0.000 0.877 482 D CB -0.497 40.422 40.800 0.199 0.000 0.924 482 D HN 1.725 nan 8.370 nan 0.000 0.515 483 G N -0.731 108.167 108.800 0.163 0.000 2.168 483 G HA2 -0.359 3.601 3.960 0.000 0.000 0.263 483 G HA3 -0.359 3.601 3.960 0.000 0.000 0.263 483 G C 0.954 175.888 174.900 0.057 0.000 0.977 483 G CA 0.473 45.640 45.100 0.112 0.000 0.659 483 G HN 0.480 nan 8.290 nan 0.000 0.533 484 C N 0.244 119.606 119.300 0.104 0.000 3.038 484 C HA 0.420 4.880 4.460 0.000 0.000 0.279 484 C C 1.143 176.139 174.990 0.010 0.000 1.276 484 C CA -0.776 58.257 59.018 0.024 0.000 1.697 484 C CB -0.805 26.925 27.740 -0.016 0.000 2.032 484 C HN 0.569 nan 8.230 nan 0.000 0.636 485 H N -0.244 118.825 119.070 -0.001 0.000 2.551 485 H HA 0.475 5.032 4.556 0.000 0.000 0.358 485 H C 1.378 176.704 175.328 -0.005 0.000 1.151 485 H CA 1.751 57.800 56.048 0.003 0.000 1.374 485 H CB 0.336 30.105 29.762 0.012 0.000 1.473 485 H HN 0.297 nan 8.280 nan 0.000 0.574 486 G N 0.811 109.668 108.800 0.094 0.000 2.175 486 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 486 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 486 G C -0.051 174.858 174.900 0.015 0.000 0.982 486 G CA 0.272 45.403 45.100 0.053 0.000 0.641 486 G HN 0.972 nan 8.290 nan 0.000 0.527 487 S N -1.132 114.568 115.700 -0.001 0.000 2.569 487 S HA 0.717 5.187 4.470 0.000 0.000 0.280 487 S C 0.009 174.600 174.600 -0.015 0.000 1.111 487 S CA -0.031 58.164 58.200 -0.008 0.000 0.887 487 S CB 2.354 65.550 63.200 -0.006 0.000 1.095 487 S HN -0.123 nan 8.310 nan 0.000 0.476 488 D N 1.602 121.997 120.400 -0.009 0.000 2.240 488 D HA 0.089 4.729 4.640 0.000 0.000 0.206 488 D C 0.856 177.157 176.300 0.001 0.000 0.963 488 D CA 1.231 55.226 54.000 -0.009 0.000 0.863 488 D CB -0.286 40.509 40.800 -0.009 0.000 0.973 488 D HN 0.822 nan 8.370 nan 0.000 0.501 489 T N -0.560 114.003 114.554 0.015 0.000 2.916 489 T HA 0.177 4.527 4.350 0.000 0.000 0.303 489 T C 1.013 175.735 174.700 0.036 0.000 1.025 489 T CA -0.349 61.774 62.100 0.038 0.000 1.142 489 T CB 1.641 70.548 68.868 0.065 0.000 0.947 489 T HN -0.080 nan 8.240 nan 0.000 0.544 490 K N 1.205 121.633 120.400 0.047 0.000 2.243 490 K HA 0.100 4.420 4.320 0.000 0.000 0.201 490 K C 0.600 177.206 176.600 0.011 0.000 1.051 490 K CA 0.003 56.303 56.287 0.020 0.000 0.970 490 K CB -0.060 32.453 32.500 0.022 0.000 0.755 490 K HN 0.671 nan 8.250 nan 0.000 0.465 491 F N 3.570 123.514 119.950 -0.010 0.000 2.607 491 F HA -0.084 4.443 4.527 0.000 0.000 0.374 491 F C 0.000 175.790 175.800 -0.017 0.000 1.104 491 F CA 0.060 58.055 58.000 -0.008 0.000 1.296 491 F CB 0.249 39.245 39.000 -0.007 0.000 1.085 491 F HN 0.149 nan 8.300 nan 0.000 0.584 492 N N 4.186 122.111 118.700 -1.293 0.000 2.324 492 N HA 0.281 5.021 4.740 0.000 0.000 0.285 492 N C -0.325 174.612 175.510 -0.955 0.000 1.076 492 N CA -0.942 51.594 53.050 -0.856 0.000 0.864 492 N CB 1.278 39.533 38.487 -0.385 0.000 1.632 492 N HN 0.553 nan 8.380 nan 0.000 0.478 493 L N 0.151 121.051 121.223 -0.539 0.000 2.127 493 L HA -0.056 4.284 4.340 0.000 0.000 0.211 493 L C 1.113 178.007 176.870 0.041 0.000 1.089 493 L CA 1.439 56.170 54.840 -0.182 0.000 0.757 493 L CB -0.449 41.563 42.059 -0.077 0.000 0.899 493 L HN 0.650 nan 8.230 nan 0.000 0.434 494 F N -0.372 119.502 119.950 -0.127 0.000 2.816 494 F HA -0.007 4.520 4.527 0.000 0.000 0.302 494 F C 0.968 176.715 175.800 -0.088 0.000 1.178 494 F CA -0.277 57.678 58.000 -0.076 0.000 1.421 494 F CB -0.340 38.631 39.000 -0.048 0.000 1.114 494 F HN 0.247 nan 8.300 nan 0.000 0.573 495 N N 1.291 120.001 118.700 0.016 0.000 2.688 495 N HA -0.241 4.499 4.740 0.000 0.000 0.258 495 N C -0.476 175.035 175.510 0.003 0.000 1.016 495 N CA 0.688 53.723 53.050 -0.026 0.000 0.747 495 N CB -0.878 37.621 38.487 0.021 0.000 0.895 495 N HN 0.256 nan 8.380 nan 0.000 0.543 496 S N 0.066 115.762 115.700 -0.005 0.000 2.806 496 S HA 0.863 5.333 4.470 0.000 0.000 0.315 496 S C -0.360 174.235 174.600 -0.008 0.000 1.127 496 S CA -0.699 57.513 58.200 0.019 0.000 0.918 496 S CB 1.192 64.434 63.200 0.070 0.000 1.240 496 S HN 0.418 nan 8.310 nan 0.000 0.552 497 R N 0.089 120.595 120.500 0.010 0.000 2.774 497 R HA 0.443 4.783 4.340 0.000 0.000 0.272 497 R C -1.014 175.293 176.300 0.012 0.000 1.000 497 R CA -0.862 55.236 56.100 -0.002 0.000 0.906 497 R CB 1.428 31.727 30.300 -0.001 0.000 1.227 497 R HN 0.570 nan 8.270 nan 0.000 0.468 498 R N 1.438 121.927 120.500 -0.019 0.000 2.489 498 R HA 0.094 4.434 4.340 0.000 0.000 0.287 498 R C 1.044 177.349 176.300 0.009 0.000 1.053 498 R CA 0.110 56.187 56.100 -0.039 0.000 1.036 498 R CB 0.434 30.638 30.300 -0.160 0.000 0.966 498 R HN 0.556 nan 8.270 nan 0.000 0.432 499 I N 1.809 122.428 120.570 0.082 0.000 2.286 499 I HA -0.265 3.905 4.170 0.000 0.000 0.248 499 I C 1.121 177.259 176.117 0.036 0.000 1.115 499 I CA 1.374 62.719 61.300 0.075 0.000 1.392 499 I CB -0.168 37.912 38.000 0.133 0.000 1.065 499 I HN 0.640 nan 8.210 nan 0.000 0.418 500 D N 0.446 120.874 120.400 0.048 0.000 2.538 500 D HA 0.336 4.976 4.640 0.000 0.000 0.234 500 D C 0.108 176.401 176.300 -0.013 0.000 1.191 500 D CA -0.080 53.938 54.000 0.029 0.000 0.828 500 D CB 0.012 40.856 40.800 0.075 0.000 0.981 500 D HN 0.188 nan 8.370 nan 0.000 0.490 501 A N -0.162 122.646 122.820 -0.020 0.000 2.486 501 A HA 0.735 5.055 4.320 0.000 0.000 0.289 501 A C -1.060 176.524 177.584 -0.000 0.000 1.176 501 A CA -0.941 51.086 52.037 -0.016 0.000 0.757 501 A CB 1.299 20.275 19.000 -0.039 0.000 1.337 501 A HN 0.189 nan 8.150 nan 0.000 0.423 502 I N 0.701 121.279 120.570 0.013 0.000 2.354 502 I HA 0.269 4.439 4.170 0.000 0.000 0.286 502 I C -0.601 175.525 176.117 0.015 0.000 1.007 502 I CA -0.056 61.257 61.300 0.022 0.000 1.167 502 I CB 1.642 39.669 38.000 0.046 0.000 1.320 502 I HN 0.783 nan 8.210 nan 0.000 0.458 503 D N 3.718 124.124 120.400 0.010 0.000 2.366 503 D HA 0.048 4.688 4.640 0.000 0.000 0.205 503 D C 0.283 176.590 176.300 0.012 0.000 1.022 503 D CA 0.388 54.393 54.000 0.009 0.000 0.868 503 D CB 0.593 41.396 40.800 0.004 0.000 0.953 503 D HN 0.161 nan 8.370 nan 0.000 0.514 504 V N 2.671 122.594 119.914 0.014 0.000 2.372 504 V HA 0.131 4.251 4.120 0.000 0.000 0.261 504 V C 0.643 176.747 176.094 0.016 0.000 1.055 504 V CA -0.369 61.940 62.300 0.014 0.000 0.930 504 V CB 0.237 32.069 31.823 0.014 0.000 1.031 504 V HN 0.238 nan 8.190 nan 0.000 0.479 505 T N 2.240 116.803 114.554 0.014 0.000 2.919 505 T HA 0.226 4.576 4.350 0.000 0.000 0.302 505 T C 0.446 175.153 174.700 0.012 0.000 1.031 505 T CA -0.348 61.760 62.100 0.014 0.000 1.127 505 T CB 1.185 70.061 68.868 0.012 0.000 0.952 505 T HN 0.620 nan 8.240 nan 0.000 0.540 506 S N 1.677 117.384 115.700 0.011 0.000 2.533 506 S HA 0.161 4.631 4.470 0.000 0.000 0.282 506 S C 0.851 175.454 174.600 0.006 0.000 1.304 506 S CA -0.726 57.479 58.200 0.008 0.000 1.063 506 S CB 0.104 63.308 63.200 0.006 0.000 0.881 506 S HN 0.672 nan 8.310 nan 0.000 0.493 507 K N 3.005 123.408 120.400 0.005 0.000 2.372 507 K HA 0.103 4.423 4.320 0.000 0.000 0.200 507 K C 1.348 177.949 176.600 0.002 0.000 1.022 507 K CA 0.337 56.627 56.287 0.004 0.000 1.125 507 K CB -0.129 32.374 32.500 0.004 0.000 0.855 507 K HN 0.795 nan 8.250 nan 0.000 0.524 508 T N -1.764 112.791 114.554 0.001 0.000 3.186 508 T HA 0.223 4.573 4.350 0.000 0.000 0.257 508 T C 0.148 174.847 174.700 -0.002 0.000 1.029 508 T CA -0.319 61.780 62.100 -0.001 0.000 0.916 508 T CB -0.005 68.862 68.868 -0.002 0.000 1.041 508 T HN 0.344 nan 8.240 nan 0.000 0.562 509 E N 0.000 120.199 120.200 -0.002 0.000 2.725 509 E HA 0.000 4.350 4.350 0.000 0.000 0.291 509 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 509 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 509 E HN 0.000 nan 8.360 nan 0.000 0.440