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 1y5l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIRSQVGMV LNLDKCIGCH TCSVTCKNVW 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 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 K N 5.719 126.097 120.400 -0.036 0.000 2.613 2 K HA 0.575 4.895 4.320 0.000 0.000 0.248 2 K C -1.019 175.514 176.600 -0.113 0.000 0.959 2 K CA -0.834 55.417 56.287 -0.060 0.000 0.855 2 K CB 1.773 34.247 32.500 -0.044 0.000 1.143 2 K HN 0.552 nan 8.250 nan 0.000 0.437 3 I N 3.088 123.579 120.570 -0.131 0.000 2.474 3 I HA 0.322 4.492 4.170 0.000 0.000 0.287 3 I C 0.465 176.409 176.117 -0.287 0.000 1.048 3 I CA -0.125 61.053 61.300 -0.203 0.000 1.383 3 I CB 0.512 38.426 38.000 -0.144 0.000 1.412 3 I HN 0.533 nan 8.210 nan 0.000 0.531 4 R N 2.971 123.161 120.500 -0.517 0.000 2.774 4 R HA 0.622 4.962 4.340 0.000 0.000 0.272 4 R C -0.851 175.140 176.300 -0.515 0.000 1.000 4 R CA -0.715 55.071 56.100 -0.524 0.000 0.906 4 R CB 2.519 32.425 30.300 -0.657 0.000 1.227 4 R HN 0.788 nan 8.270 nan 0.000 0.468 5 S N 0.271 115.850 115.700 -0.200 0.000 2.599 5 S HA 0.601 5.071 4.470 0.000 0.000 0.294 5 S C -0.968 173.686 174.600 0.091 0.000 1.094 5 S CA -0.830 57.344 58.200 -0.043 0.000 0.931 5 S CB 2.620 65.791 63.200 -0.049 0.000 1.093 5 S HN 0.613 nan 8.310 nan 0.000 0.488 6 Q N 0.598 120.448 119.800 0.084 0.000 2.426 6 Q HA 0.487 4.827 4.340 0.000 0.000 0.278 6 Q C -2.160 173.810 176.000 -0.050 0.000 1.007 6 Q CA -0.823 54.992 55.803 0.020 0.000 0.850 6 Q CB 2.095 30.852 28.738 0.032 0.000 1.427 6 Q HN 0.685 nan 8.270 nan 0.000 0.391 7 V N 2.987 122.859 119.914 -0.068 0.000 2.389 7 V HA 0.504 4.624 4.120 0.000 0.000 0.264 7 V C 0.727 176.774 176.094 -0.079 0.000 1.049 7 V CA 0.242 62.537 62.300 -0.009 0.000 0.932 7 V CB 0.502 32.404 31.823 0.130 0.000 1.011 7 V HN 0.756 nan 8.190 nan 0.000 0.475 8 G N 4.243 112.992 108.800 -0.086 0.000 2.522 8 G HA2 0.656 4.617 3.960 0.000 0.000 0.304 8 G HA3 0.656 4.617 3.960 0.000 0.000 0.304 8 G C -0.715 174.218 174.900 0.056 0.000 1.210 8 G CA -0.641 44.395 45.100 -0.108 0.000 0.960 8 G HN 0.603 nan 8.290 nan 0.000 0.497 9 M N 0.320 119.971 119.600 0.086 0.000 2.518 9 M HA 0.622 5.102 4.480 0.000 0.000 0.300 9 M C -1.735 174.622 176.300 0.095 0.000 1.175 9 M CA -0.715 54.679 55.300 0.158 0.000 0.890 9 M CB 2.421 35.172 32.600 0.252 0.000 1.710 9 M HN 0.281 nan 8.290 nan 0.000 0.453 10 V N 4.844 124.835 119.914 0.128 0.000 2.577 10 V HA 0.506 4.626 4.120 0.000 0.000 0.303 10 V C -1.221 174.949 176.094 0.126 0.000 1.042 10 V CA -0.685 61.683 62.300 0.112 0.000 0.872 10 V CB 2.034 33.937 31.823 0.132 0.000 0.998 10 V HN 0.732 nan 8.190 nan 0.000 0.423 11 L N 4.287 125.481 121.223 -0.048 0.000 2.305 11 L HA 0.503 4.843 4.340 0.000 0.000 0.284 11 L C 0.256 177.218 176.870 0.154 0.000 1.013 11 L CA -0.188 54.666 54.840 0.024 0.000 0.819 11 L CB 1.336 43.309 42.059 -0.143 0.000 1.227 11 L HN 0.542 nan 8.230 nan 0.000 0.417 12 N N 3.381 122.221 118.700 0.234 0.000 2.508 12 N HA 0.147 4.887 4.740 0.000 0.000 0.253 12 N C 0.886 176.524 175.510 0.214 0.000 1.145 12 N CA 0.124 53.309 53.050 0.224 0.000 0.973 12 N CB 0.481 39.119 38.487 0.250 0.000 1.305 12 N HN 0.633 nan 8.380 nan 0.000 0.506 13 L N 1.386 122.752 121.223 0.238 0.000 2.187 13 L HA -0.167 4.173 4.340 0.000 0.000 0.213 13 L C 1.537 178.515 176.870 0.180 0.000 1.100 13 L CA 1.090 56.070 54.840 0.233 0.000 0.765 13 L CB -0.235 41.964 42.059 0.234 0.000 0.904 13 L HN 0.490 nan 8.230 nan 0.000 0.437 14 D N 0.319 120.808 120.400 0.147 0.000 2.218 14 D HA -0.180 4.460 4.640 0.000 0.000 0.204 14 D C 1.942 178.317 176.300 0.125 0.000 0.976 14 D CA 1.229 55.300 54.000 0.118 0.000 0.853 14 D CB 0.203 41.059 40.800 0.094 0.000 0.939 14 D HN 0.178 nan 8.370 nan 0.000 0.481 15 K N -0.828 119.655 120.400 0.138 0.000 2.367 15 K HA 0.139 4.459 4.320 0.000 0.000 0.194 15 K C 0.086 176.763 176.600 0.129 0.000 1.027 15 K CA -0.290 56.071 56.287 0.124 0.000 1.075 15 K CB 0.382 32.953 32.500 0.120 0.000 0.845 15 K HN 0.115 nan 8.250 nan 0.000 0.529 16 C N 2.620 122.016 119.300 0.161 0.000 2.651 16 C HA 0.120 4.580 4.460 0.000 0.000 0.410 16 C C 1.697 176.786 174.990 0.164 0.000 1.372 16 C CA -0.614 58.498 59.018 0.157 0.000 1.707 16 C CB -0.946 26.919 27.740 0.209 0.000 2.501 16 C HN 0.515 nan 8.230 nan 0.000 0.598 17 I N 3.879 124.478 120.570 0.048 0.000 3.875 17 I HA 0.321 4.491 4.170 0.000 0.000 0.329 17 I C 1.370 177.304 176.117 -0.304 0.000 1.295 17 I CA 0.486 61.782 61.300 -0.006 0.000 1.129 17 I CB -0.867 37.135 38.000 0.004 0.000 1.008 17 I HN 0.848 nan 8.210 nan 0.000 0.413 18 G N 2.635 111.087 108.800 -0.580 0.000 2.366 18 G HA2 -0.331 3.629 3.960 0.000 0.000 0.299 18 G HA3 -0.331 3.629 3.960 0.000 0.000 0.299 18 G C 0.725 175.348 174.900 -0.463 0.000 1.020 18 G CA 0.476 44.907 45.100 -1.115 0.000 1.026 18 G HN 0.851 nan 8.290 nan 0.000 0.512 19 C N -3.249 115.922 119.300 -0.216 0.000 2.634 19 C HA 0.401 4.861 4.460 0.000 0.000 0.268 19 C C 1.679 176.739 174.990 0.117 0.000 1.322 19 C CA 0.812 59.812 59.018 -0.031 0.000 1.737 19 C CB -0.606 27.119 27.740 -0.026 0.000 1.976 19 C HN 0.894 nan 8.230 nan 0.000 0.547 20 H N -0.121 118.908 119.070 -0.069 0.000 3.641 20 H HA -0.186 4.370 4.556 0.000 0.000 0.193 20 H C 1.405 176.745 175.328 0.020 0.000 1.013 20 H CA 1.400 57.434 56.048 -0.023 0.000 1.212 20 H CB -2.071 27.657 29.762 -0.056 0.000 1.089 20 H HN 0.588 nan 8.280 nan 0.000 0.339 21 T N 0.352 114.959 114.554 0.089 0.000 2.759 21 T HA -0.226 4.124 4.350 0.000 0.000 0.269 21 T C 2.341 177.088 174.700 0.077 0.000 1.042 21 T CA 1.940 64.083 62.100 0.073 0.000 1.140 21 T CB -0.638 68.255 68.868 0.043 0.000 0.864 21 T HN 0.776 nan 8.240 nan 0.000 0.455 22 C N 1.408 120.749 119.300 0.068 0.000 2.413 22 C HA -0.043 4.417 4.460 0.000 0.000 0.277 22 C C 2.955 178.022 174.990 0.127 0.000 1.265 22 C CA 0.501 59.566 59.018 0.078 0.000 1.752 22 C CB -1.547 26.233 27.740 0.067 0.000 1.998 22 C HN 0.392 nan 8.230 nan 0.000 0.489 23 S N 1.438 117.241 115.700 0.173 0.000 2.355 23 S HA -0.078 4.392 4.470 0.000 0.000 0.222 23 S C 2.023 176.807 174.600 0.307 0.000 1.031 23 S CA 1.576 59.956 58.200 0.299 0.000 0.993 23 S CB -0.431 62.988 63.200 0.365 0.000 0.859 23 S HN 0.593 nan 8.310 nan 0.000 0.453 24 V N 2.521 122.582 119.914 0.246 0.000 2.295 24 V HA -0.193 3.927 4.120 0.000 0.000 0.246 24 V C 2.944 179.068 176.094 0.049 0.000 1.049 24 V CA 2.117 64.518 62.300 0.169 0.000 1.024 24 V CB -1.681 30.217 31.823 0.125 0.000 0.648 24 V HN 0.759 nan 8.190 nan 0.000 0.447 25 T N -2.465 112.111 114.554 0.038 0.000 2.788 25 T HA -0.290 4.060 4.350 0.000 0.000 0.268 25 T C 1.996 176.671 174.700 -0.041 0.000 1.044 25 T CA 1.687 63.775 62.100 -0.019 0.000 1.139 25 T CB -1.140 67.721 68.868 -0.012 0.000 0.867 25 T HN 0.486 nan 8.240 nan 0.000 0.454 26 C N 1.622 120.944 119.300 0.037 0.000 2.429 26 C HA 0.067 4.527 4.460 0.000 0.000 0.277 26 C C 2.796 177.752 174.990 -0.056 0.000 1.262 26 C CA 1.443 60.521 59.018 0.100 0.000 1.733 26 C CB -1.079 26.783 27.740 0.203 0.000 2.010 26 C HN 0.676 nan 8.230 nan 0.000 0.483 27 K N 1.680 121.984 120.400 -0.160 0.000 2.032 27 K HA -0.119 4.201 4.320 0.000 0.000 0.209 27 K C 1.783 178.191 176.600 -0.321 0.000 1.048 27 K CA 2.233 58.289 56.287 -0.384 0.000 0.927 27 K CB -0.734 31.431 32.500 -0.558 0.000 0.712 27 K HN 0.523 nan 8.250 nan 0.000 0.441 28 N N 0.003 118.562 118.700 -0.235 0.000 2.104 28 N HA -0.131 4.609 4.740 0.000 0.000 0.190 28 N C 1.739 177.062 175.510 -0.311 0.000 1.024 28 N CA 1.633 54.544 53.050 -0.231 0.000 0.853 28 N CB -0.309 38.073 38.487 -0.176 0.000 1.008 28 N HN 0.082 nan 8.380 nan 0.000 0.424 29 V N -0.985 118.681 119.914 -0.413 0.000 2.346 29 V HA -0.115 4.005 4.120 0.000 0.000 0.244 29 V C 1.583 177.206 176.094 -0.785 0.000 1.037 29 V CA 1.350 63.217 62.300 -0.721 0.000 1.029 29 V CB -0.447 30.729 31.823 -1.079 0.000 0.663 29 V HN 0.349 nan 8.190 nan 0.000 0.454 30 W N -0.033 121.148 121.300 -0.198 0.000 2.808 30 W HA 0.129 4.789 4.660 0.000 0.000 0.266 30 W C 1.494 177.792 176.519 -0.369 0.000 1.247 30 W CA 0.788 58.003 57.345 -0.216 0.000 1.440 30 W CB -0.036 29.367 29.460 -0.095 0.000 1.040 30 W HN 0.233 nan 8.180 nan 0.000 0.606 31 T N -3.908 110.449 114.554 -0.327 0.000 3.374 31 T HA 0.296 4.646 4.350 0.000 0.000 0.267 31 T C 0.491 174.938 174.700 -0.421 0.000 0.996 31 T CA -0.320 61.487 62.100 -0.488 0.000 0.977 31 T CB 0.118 68.473 68.868 -0.855 0.000 1.149 31 T HN -0.210 nan 8.240 nan 0.000 0.517 32 S N 1.142 116.660 115.700 -0.304 0.000 2.577 32 S HA 0.246 4.716 4.470 0.000 0.000 0.219 32 S C 0.868 175.352 174.600 -0.194 0.000 0.962 32 S CA -0.562 57.487 58.200 -0.250 0.000 0.921 32 S CB 0.105 63.179 63.200 -0.211 0.000 0.789 32 S HN 0.539 nan 8.310 nan 0.000 0.497 33 R N 2.172 122.549 120.500 -0.205 0.000 2.531 33 R HA 0.242 4.582 4.340 0.000 0.000 0.273 33 R C 0.310 176.486 176.300 -0.207 0.000 1.070 33 R CA -0.306 55.683 56.100 -0.185 0.000 1.112 33 R CB 0.597 30.786 30.300 -0.185 0.000 1.049 33 R HN 0.307 nan 8.270 nan 0.000 0.508 34 E N 0.621 120.703 120.200 -0.197 0.000 2.415 34 E HA 0.059 4.409 4.350 0.000 0.000 0.263 34 E C 0.481 176.750 176.600 -0.551 0.000 0.995 34 E CA 0.900 57.161 56.400 -0.232 0.000 0.915 34 E CB 0.404 30.004 29.700 -0.166 0.000 0.951 34 E HN 0.759 nan 8.360 nan 0.000 0.449 35 G N 2.479 110.785 108.800 -0.824 0.000 2.307 35 G HA2 -0.283 3.677 3.960 0.000 0.000 0.210 35 G HA3 -0.283 3.677 3.960 0.000 0.000 0.210 35 G C 0.529 175.083 174.900 -0.577 0.000 1.005 35 G CA 0.111 44.341 45.100 -1.449 0.000 0.634 35 G HN 1.029 nan 8.290 nan 0.000 0.496 36 V N -0.937 118.798 119.914 -0.297 0.000 3.199 36 V HA 0.465 4.585 4.120 0.000 0.000 0.331 36 V C 1.679 177.575 176.094 -0.329 0.000 1.446 36 V CA 0.991 63.120 62.300 -0.284 0.000 1.120 36 V CB 0.724 32.342 31.823 -0.342 0.000 1.051 36 V HN 0.418 nan 8.190 nan 0.000 0.495 37 E N 2.153 122.288 120.200 -0.108 0.000 2.338 37 E HA -0.236 4.114 4.350 0.000 0.000 0.197 37 E C 1.701 178.257 176.600 -0.074 0.000 1.007 37 E CA 1.905 58.231 56.400 -0.124 0.000 0.849 37 E CB -0.595 29.116 29.700 0.018 0.000 0.774 37 E HN 0.905 nan 8.360 nan 0.000 0.506 38 Y N 0.369 120.636 120.300 -0.055 0.000 2.500 38 Y HA 0.587 5.138 4.550 0.000 0.000 0.270 38 Y C 0.994 176.997 175.900 0.173 0.000 1.134 38 Y CA -0.186 57.938 58.100 0.041 0.000 1.293 38 Y CB -0.019 38.335 38.460 -0.177 0.000 1.063 38 Y HN 0.039 nan 8.280 nan 0.000 0.534 39 A N 0.827 123.038 122.820 -1.014 0.000 2.362 39 A HA 0.366 4.686 4.320 0.000 0.000 0.276 39 A C -1.594 175.401 177.584 -0.982 0.000 1.153 39 A CA -0.373 50.960 52.037 -1.173 0.000 0.813 39 A CB -0.342 17.956 19.000 -1.170 0.000 1.081 39 A HN 0.527 nan 8.150 nan 0.000 0.507 40 W N 3.707 124.626 121.300 -0.636 0.000 2.453 40 W HA 0.430 5.090 4.660 0.000 0.000 0.298 40 W C 0.523 177.062 176.519 0.034 0.000 0.983 40 W CA -0.841 56.347 57.345 -0.262 0.000 1.600 40 W CB 0.006 29.358 29.460 -0.180 0.000 1.430 40 W HN 0.829 nan 8.180 nan 0.000 0.422 41 F N 1.041 120.998 119.950 0.012 0.000 2.085 41 F HA -0.322 4.205 4.527 0.000 0.000 0.299 41 F C 1.359 177.315 175.800 0.259 0.000 1.096 41 F CA 1.016 59.136 58.000 0.199 0.000 1.227 41 F CB -0.142 38.923 39.000 0.109 0.000 0.983 41 F HN 0.166 nan 8.300 nan 0.000 0.482 42 N N 0.581 119.544 118.700 0.438 0.000 2.372 42 N HA 0.165 4.905 4.740 0.000 0.000 0.291 42 N C -1.269 174.456 175.510 0.358 0.000 1.024 42 N CA -0.651 52.603 53.050 0.341 0.000 0.873 42 N CB 0.753 39.399 38.487 0.265 0.000 1.206 42 N HN 0.102 nan 8.380 nan 0.000 0.486 43 N N 1.956 120.832 118.700 0.294 0.000 2.396 43 N HA 0.341 5.081 4.740 0.000 0.000 0.275 43 N C -1.957 173.638 175.510 0.142 0.000 1.218 43 N CA -0.556 52.620 53.050 0.210 0.000 0.812 43 N CB 1.614 40.234 38.487 0.221 0.000 1.592 43 N HN 0.155 nan 8.380 nan 0.000 0.480 44 V N 0.738 120.670 119.914 0.030 0.000 2.555 44 V HA 0.495 4.615 4.120 0.000 0.000 0.302 44 V C -0.245 175.929 176.094 0.133 0.000 1.038 44 V CA -0.613 61.659 62.300 -0.047 0.000 0.887 44 V CB 1.504 32.987 31.823 -0.567 0.000 0.991 44 V HN 0.709 nan 8.190 nan 0.000 0.434 45 E N 1.473 121.809 120.200 0.226 0.000 2.256 45 E HA 0.564 4.914 4.350 0.000 0.000 0.267 45 E C -1.079 175.709 176.600 0.314 0.000 0.892 45 E CA -0.767 55.811 56.400 0.296 0.000 0.775 45 E CB 2.326 32.239 29.700 0.355 0.000 1.207 45 E HN 0.606 nan 8.360 nan 0.000 0.420 46 T N 2.675 117.403 114.554 0.290 0.000 2.799 46 T HA 0.306 4.656 4.350 0.000 0.000 0.286 46 T C -0.312 174.457 174.700 0.115 0.000 0.973 46 T CA -0.773 61.456 62.100 0.215 0.000 1.035 46 T CB 0.633 69.627 68.868 0.210 0.000 0.932 46 T HN 0.064 nan 8.240 nan 0.000 0.469 47 K N 3.397 123.814 120.400 0.029 0.000 2.203 47 K HA 0.491 4.811 4.320 0.000 0.000 0.251 47 K C -2.705 173.783 176.600 -0.187 0.000 0.944 47 K CA -2.642 53.648 56.287 0.005 0.000 0.829 47 K CB 1.622 34.192 32.500 0.116 0.000 1.125 47 K HN 0.262 nan 8.250 nan 0.000 0.430 48 P HA 0.251 nan 4.420 nan 0.000 0.269 48 P C -0.326 176.980 177.300 0.010 0.000 1.209 48 P CA -0.017 63.010 63.100 -0.122 0.000 0.776 48 P CB 0.702 32.359 31.700 -0.072 0.000 0.876 49 G N 0.833 109.683 108.800 0.082 0.000 2.328 49 G HA2 0.124 4.084 3.960 0.000 0.000 0.295 49 G HA3 0.124 4.084 3.960 0.000 0.000 0.295 49 G C -0.551 174.423 174.900 0.124 0.000 1.413 49 G CA -0.491 44.676 45.100 0.112 0.000 0.817 49 G HN 0.371 nan 8.290 nan 0.000 0.546 50 Q N -0.550 119.337 119.800 0.145 0.000 2.352 50 Q HA 0.387 4.727 4.340 0.000 0.000 0.212 50 Q C 1.368 177.505 176.000 0.229 0.000 0.888 50 Q CA 0.495 56.372 55.803 0.123 0.000 0.934 50 Q CB 1.127 29.934 28.738 0.116 0.000 1.093 50 Q HN 1.771 nan 8.270 nan 0.000 0.523 51 G N 2.055 111.062 108.800 0.345 0.000 2.632 51 G HA2 -0.290 3.670 3.960 0.000 0.000 0.224 51 G HA3 -0.290 3.670 3.960 0.000 0.000 0.224 51 G C -1.086 174.174 174.900 0.600 0.000 1.341 51 G CA -0.266 45.165 45.100 0.552 0.000 0.880 51 G HN 0.270 nan 8.290 nan 0.000 0.566 52 F N 2.837 123.065 119.950 0.463 0.000 2.612 52 F HA 0.641 5.168 4.527 0.000 0.000 0.332 52 F C -2.085 173.898 175.800 0.305 0.000 1.167 52 F CA -1.810 56.410 58.000 0.366 0.000 0.970 52 F CB 2.200 41.396 39.000 0.327 0.000 1.234 52 F HN 0.540 nan 8.300 nan 0.000 0.453 53 P HA 0.067 nan 4.420 nan 0.000 0.272 53 P C -0.475 176.898 177.300 0.122 0.000 1.240 53 P CA -0.109 62.800 63.100 -0.319 0.000 0.791 53 P CB 0.610 31.841 31.700 -0.782 0.000 0.978 54 T N 1.695 116.337 114.554 0.146 0.000 2.831 54 T HA -0.031 4.320 4.350 0.000 0.000 0.291 54 T C 0.615 175.482 174.700 0.278 0.000 0.981 54 T CA 1.105 63.342 62.100 0.229 0.000 1.174 54 T CB -0.926 68.041 68.868 0.166 0.000 0.929 54 T HN 0.657 nan 8.240 nan 0.000 0.532 55 D N 1.515 122.048 120.400 0.222 0.000 2.981 55 D HA -0.153 4.487 4.640 0.000 0.000 0.223 55 D C 1.096 177.513 176.300 0.196 0.000 1.151 55 D CA 0.930 55.008 54.000 0.131 0.000 0.827 55 D CB -1.013 39.858 40.800 0.118 0.000 1.101 55 D HN 0.867 nan 8.370 nan 0.000 0.426 56 W N -0.103 121.256 121.300 0.099 0.000 2.341 56 W HA -0.143 4.517 4.660 0.000 0.000 0.283 56 W C 1.224 177.716 176.519 -0.046 0.000 1.215 56 W CA 1.144 58.421 57.345 -0.114 0.000 1.211 56 W CB -0.879 28.486 29.460 -0.160 0.000 1.131 56 W HN 0.261 nan 8.180 nan 0.000 0.552 57 E N 0.744 120.492 120.200 -0.753 0.000 2.482 57 E HA -0.131 4.219 4.350 0.000 0.000 0.196 57 E C 0.647 177.049 176.600 -0.330 0.000 1.047 57 E CA 0.149 56.085 56.400 -0.774 0.000 0.869 57 E CB -0.338 28.741 29.700 -1.037 0.000 0.836 57 E HN 0.010 nan 8.360 nan 0.000 0.520 58 N N 1.704 120.319 118.700 -0.141 0.000 2.508 58 N HA -0.042 4.698 4.740 0.000 0.000 0.253 58 N C 0.442 175.922 175.510 -0.051 0.000 1.145 58 N CA 0.115 53.114 53.050 -0.084 0.000 0.973 58 N CB 0.538 38.987 38.487 -0.064 0.000 1.305 58 N HN -0.025 nan 8.380 nan 0.000 0.506 59 Q N 1.431 121.155 119.800 -0.125 0.000 2.436 59 Q HA -0.047 4.293 4.340 0.000 0.000 0.209 59 Q C 0.720 176.640 176.000 -0.135 0.000 0.965 59 Q CA 0.746 56.457 55.803 -0.153 0.000 0.910 59 Q CB 0.298 28.894 28.738 -0.238 0.000 0.980 59 Q HN 0.560 nan 8.270 nan 0.000 0.491 60 E N 0.527 120.655 120.200 -0.120 0.000 2.158 60 E HA -0.090 4.260 4.350 0.000 0.000 0.191 60 E C 1.763 178.268 176.600 -0.159 0.000 0.982 60 E CA 0.910 57.235 56.400 -0.125 0.000 0.823 60 E CB 0.098 29.741 29.700 -0.096 0.000 0.766 60 E HN 0.313 nan 8.360 nan 0.000 0.468 61 K N -0.857 119.430 120.400 -0.189 0.000 2.044 61 K HA -0.033 4.287 4.320 0.000 0.000 0.204 61 K C 1.483 177.894 176.600 -0.315 0.000 1.045 61 K CA 0.828 56.941 56.287 -0.289 0.000 0.951 61 K CB -0.153 32.087 32.500 -0.434 0.000 0.738 61 K HN 0.141 nan 8.250 nan 0.000 0.443 62 Y N 1.122 121.343 120.300 -0.132 0.000 2.519 62 Y HA 0.101 4.651 4.550 0.000 0.000 0.287 62 Y C 0.007 175.778 175.900 -0.215 0.000 1.128 62 Y CA 0.024 58.047 58.100 -0.128 0.000 1.282 62 Y CB 0.613 39.014 38.460 -0.099 0.000 1.027 62 Y HN -0.027 nan 8.280 nan 0.000 0.551 63 K N 0.005 120.310 120.400 -0.158 0.000 3.117 63 K HA -0.154 4.166 4.320 0.000 0.000 0.269 63 K C 0.097 176.572 176.600 -0.209 0.000 1.098 63 K CA 0.773 56.899 56.287 -0.268 0.000 0.785 63 K CB -2.115 30.051 32.500 -0.555 0.000 1.242 63 K HN 0.476 nan 8.250 nan 0.000 0.491 64 G N -0.560 108.116 108.800 -0.207 0.000 2.477 64 G HA2 0.661 4.621 3.960 0.000 0.000 0.304 64 G HA3 0.661 4.621 3.960 0.000 0.000 0.304 64 G C 0.672 175.376 174.900 -0.326 0.000 1.175 64 G CA 0.679 45.622 45.100 -0.263 0.000 0.907 64 G HN 0.778 nan 8.290 nan 0.000 0.509 65 G N -0.953 107.660 108.800 -0.312 0.000 2.693 65 G HA2 -0.096 3.864 3.960 0.000 0.000 0.226 65 G HA3 -0.096 3.864 3.960 0.000 0.000 0.226 65 G C -0.448 174.328 174.900 -0.206 0.000 1.354 65 G CA -0.007 44.964 45.100 -0.217 0.000 0.873 65 G HN 0.848 nan 8.290 nan 0.000 0.562 66 W N -0.274 121.027 121.300 0.001 0.000 2.576 66 W HA 0.769 5.429 4.660 0.000 0.000 0.360 66 W C 0.833 177.357 176.519 0.009 0.000 1.109 66 W CA -0.368 56.983 57.345 0.010 0.000 1.237 66 W CB 1.035 30.516 29.460 0.034 0.000 1.369 66 W HN 0.701 nan 8.180 nan 0.000 0.609 67 I N -0.673 120.070 120.570 0.287 0.000 2.865 67 I HA 0.643 4.813 4.170 0.000 0.000 0.302 67 I C -0.823 175.384 176.117 0.150 0.000 1.140 67 I CA -1.643 59.752 61.300 0.158 0.000 1.021 67 I CB 2.376 40.426 38.000 0.084 0.000 1.233 67 I HN 0.452 nan 8.210 nan 0.000 0.427 68 R N 4.002 124.557 120.500 0.091 0.000 2.246 68 R HA 0.463 4.803 4.340 0.000 0.000 0.332 68 R C -0.697 175.630 176.300 0.046 0.000 0.974 68 R CA -0.561 55.575 56.100 0.060 0.000 0.837 68 R CB 1.204 31.524 30.300 0.033 0.000 1.145 68 R HN 0.733 nan 8.270 nan 0.000 0.467 69 K N 2.905 123.332 120.400 0.046 0.000 2.156 69 K HA 0.098 4.418 4.320 0.000 0.000 0.242 69 K C 1.417 178.030 176.600 0.021 0.000 1.033 69 K CA -0.174 56.132 56.287 0.033 0.000 0.878 69 K CB 0.587 33.108 32.500 0.034 0.000 1.057 69 K HN 0.537 nan 8.250 nan 0.000 0.505 70 I N 1.265 121.845 120.570 0.016 0.000 2.286 70 I HA -0.304 3.866 4.170 0.000 0.000 0.248 70 I C 1.722 177.844 176.117 0.009 0.000 1.115 70 I CA 1.172 62.478 61.300 0.011 0.000 1.392 70 I CB -0.558 37.447 38.000 0.008 0.000 1.065 70 I HN 0.650 nan 8.210 nan 0.000 0.418 71 N N 1.595 120.302 118.700 0.010 0.000 2.571 71 N HA -0.064 4.676 4.740 0.000 0.000 0.189 71 N C 1.393 176.906 175.510 0.006 0.000 1.154 71 N CA 1.170 54.225 53.050 0.008 0.000 0.907 71 N CB -0.173 38.320 38.487 0.010 0.000 0.977 71 N HN 0.443 nan 8.380 nan 0.000 0.449 72 G N -0.966 107.839 108.800 0.007 0.000 2.195 72 G HA2 -0.255 3.705 3.960 0.000 0.000 0.246 72 G HA3 -0.255 3.705 3.960 0.000 0.000 0.246 72 G C -0.086 174.814 174.900 0.000 0.000 0.984 72 G CA 0.142 45.243 45.100 0.001 0.000 0.633 72 G HN 0.373 nan 8.290 nan 0.000 0.525 73 K N 0.021 120.427 120.400 0.011 0.000 2.154 73 K HA 0.598 4.918 4.320 0.000 0.000 0.264 73 K C 0.154 176.776 176.600 0.035 0.000 1.008 73 K CA -0.749 55.548 56.287 0.016 0.000 0.937 73 K CB 1.301 33.817 32.500 0.027 0.000 1.002 73 K HN 0.114 nan 8.250 nan 0.000 0.469 74 L N 1.844 123.086 121.223 0.033 0.000 2.334 74 L HA 0.301 4.641 4.340 0.000 0.000 0.277 74 L C 0.029 177.060 176.870 0.269 0.000 1.075 74 L CA 0.305 55.200 54.840 0.091 0.000 0.804 74 L CB 0.828 42.804 42.059 -0.138 0.000 1.174 74 L HN 0.558 nan 8.230 nan 0.000 0.438 75 Q N 4.558 124.594 119.800 0.393 0.000 2.309 75 Q HA 0.463 4.803 4.340 0.000 0.000 0.273 75 Q C -2.702 173.440 176.000 0.237 0.000 1.040 75 Q CA -1.774 54.215 55.803 0.311 0.000 0.834 75 Q CB 2.776 31.598 28.738 0.139 0.000 1.345 75 Q HN 0.304 nan 8.270 nan 0.000 0.414 76 P HA 0.016 nan 4.420 nan 0.000 0.266 76 P C -0.140 177.067 177.300 -0.154 0.000 1.195 76 P CA 0.137 63.023 63.100 -0.358 0.000 0.768 76 P CB 0.517 31.930 31.700 -0.477 0.000 0.838 77 R N 3.340 123.747 120.500 -0.156 0.000 2.159 77 R HA -0.139 4.201 4.340 0.000 0.000 0.237 77 R C 1.719 177.940 176.300 -0.132 0.000 1.131 77 R CA 1.576 57.609 56.100 -0.112 0.000 0.982 77 R CB -0.355 29.868 30.300 -0.129 0.000 0.868 77 R HN 0.469 nan 8.270 nan 0.000 0.453 78 M N -0.411 119.097 119.600 -0.154 0.000 2.202 78 M HA -0.050 4.430 4.480 0.000 0.000 0.262 78 M C 0.897 177.169 176.300 -0.047 0.000 1.063 78 M CA 1.521 56.761 55.300 -0.100 0.000 1.097 78 M CB -0.014 32.536 32.600 -0.084 0.000 1.382 78 M HN 0.441 nan 8.290 nan 0.000 0.413 79 G N 0.102 108.864 108.800 -0.065 0.000 2.339 79 G HA2 -0.031 3.929 3.960 0.000 0.000 0.381 79 G HA3 -0.031 3.929 3.960 0.000 0.000 0.381 79 G C -1.321 173.554 174.900 -0.042 0.000 1.400 79 G CA -0.642 44.435 45.100 -0.037 0.000 1.002 79 G HN 0.434 nan 8.290 nan 0.000 0.633 80 N N -0.436 118.251 118.700 -0.022 0.000 2.327 80 N HA 0.312 5.052 4.740 0.000 0.000 0.257 80 N C 1.535 177.026 175.510 -0.031 0.000 1.281 80 N CA 0.122 53.165 53.050 -0.013 0.000 0.942 80 N CB 0.373 38.862 38.487 0.004 0.000 1.199 80 N HN 0.759 nan 8.380 nan 0.000 0.532 81 R N -0.848 119.638 120.500 -0.022 0.000 2.134 81 R HA -0.239 4.101 4.340 0.000 0.000 0.248 81 R C 1.937 178.201 176.300 -0.061 0.000 1.143 81 R CA 2.384 58.461 56.100 -0.038 0.000 0.957 81 R CB -0.998 29.289 30.300 -0.021 0.000 0.867 81 R HN 0.745 nan 8.270 nan 0.000 0.441 82 A N 0.810 123.600 122.820 -0.051 0.000 1.872 82 A HA -0.122 4.198 4.320 0.000 0.000 0.214 82 A C 2.225 179.764 177.584 -0.074 0.000 1.187 82 A CA 1.279 53.278 52.037 -0.064 0.000 0.614 82 A CB -0.410 18.564 19.000 -0.044 0.000 0.826 82 A HN 0.189 nan 8.150 nan 0.000 0.442 83 M N -0.789 118.778 119.600 -0.055 0.000 2.106 83 M HA -0.161 4.319 4.480 0.000 0.000 0.259 83 M C 2.269 178.525 176.300 -0.074 0.000 1.068 83 M CA 1.801 57.070 55.300 -0.052 0.000 1.100 83 M CB -0.472 32.110 32.600 -0.030 0.000 1.351 83 M HN 0.536 nan 8.290 nan 0.000 0.404 84 L N 0.078 121.252 121.223 -0.081 0.000 2.027 84 L HA -0.216 4.124 4.340 0.000 0.000 0.206 84 L C 2.217 178.991 176.870 -0.161 0.000 1.074 84 L CA 1.104 55.884 54.840 -0.100 0.000 0.745 84 L CB -0.181 41.822 42.059 -0.093 0.000 0.898 84 L HN 0.200 nan 8.230 nan 0.000 0.433 85 L N 0.312 121.425 121.223 -0.182 0.000 2.127 85 L HA -0.120 4.220 4.340 0.000 0.000 0.211 85 L C 2.471 179.146 176.870 -0.325 0.000 1.089 85 L CA 1.907 56.586 54.840 -0.269 0.000 0.757 85 L CB -1.624 40.298 42.059 -0.229 0.000 0.899 85 L HN 0.356 nan 8.230 nan 0.000 0.434 86 G N -1.509 107.153 108.800 -0.229 0.000 2.598 86 G HA2 -0.181 3.779 3.960 0.000 0.000 0.215 86 G HA3 -0.181 3.779 3.960 0.000 0.000 0.215 86 G C 1.523 176.285 174.900 -0.229 0.000 1.131 86 G CA 0.259 45.229 45.100 -0.217 0.000 0.785 86 G HN 0.391 nan 8.290 nan 0.000 0.539 87 K N -0.148 120.116 120.400 -0.226 0.000 2.358 87 K HA 0.316 4.636 4.320 0.000 0.000 0.200 87 K C 1.619 178.087 176.600 -0.221 0.000 1.030 87 K CA -0.566 55.610 56.287 -0.186 0.000 1.097 87 K CB 0.323 32.736 32.500 -0.146 0.000 0.862 87 K HN 0.093 nan 8.250 nan 0.000 0.534 88 I N 1.062 121.411 120.570 -0.369 0.000 2.335 88 I HA -0.238 3.932 4.170 0.000 0.000 0.251 88 I C 1.254 177.235 176.117 -0.227 0.000 1.129 88 I CA 1.644 62.718 61.300 -0.376 0.000 1.402 88 I CB -0.328 37.304 38.000 -0.613 0.000 1.069 88 I HN 0.077 nan 8.210 nan 0.000 0.424 89 F N 1.155 121.072 119.950 -0.054 0.000 2.293 89 F HA 0.099 4.626 4.527 0.000 0.000 0.300 89 F C 1.225 177.015 175.800 -0.016 0.000 1.086 89 F CA 0.609 58.596 58.000 -0.021 0.000 1.375 89 F CB -0.690 38.294 39.000 -0.028 0.000 1.045 89 F HN 0.123 nan 8.300 nan 0.000 0.516 90 A N 0.198 123.082 122.820 0.107 0.000 2.626 90 A HA 0.260 4.580 4.320 0.000 0.000 0.293 90 A C -0.650 176.905 177.584 -0.047 0.000 1.111 90 A CA -0.798 51.258 52.037 0.033 0.000 0.874 90 A CB -0.125 18.898 19.000 0.039 0.000 1.451 90 A HN -0.013 nan 8.150 nan 0.000 0.396 91 N N 4.464 123.125 118.700 -0.065 0.000 2.418 91 N HA 0.063 4.803 4.740 0.000 0.000 0.277 91 N C -1.060 174.347 175.510 -0.171 0.000 1.317 91 N CA -1.092 51.890 53.050 -0.114 0.000 0.922 91 N CB 1.006 39.455 38.487 -0.063 0.000 1.194 91 N HN 0.437 nan 8.380 nan 0.000 0.485 92 P HA -0.069 nan 4.420 nan 0.000 0.230 92 P C 0.042 177.119 177.300 -0.372 0.000 1.158 92 P CA 1.172 64.043 63.100 -0.381 0.000 0.769 92 P CB 0.235 31.653 31.700 -0.470 0.000 0.807 93 H N -1.505 117.557 119.070 -0.013 0.000 2.827 93 H HA 0.201 4.757 4.556 0.000 0.000 0.269 93 H C 0.915 176.279 175.328 0.060 0.000 1.031 93 H CA -0.910 55.141 56.048 0.004 0.000 1.202 93 H CB -0.193 29.572 29.762 0.005 0.000 1.511 93 H HN 0.091 nan 8.280 nan 0.000 0.517 94 L N 5.636 126.916 121.223 0.096 0.000 2.640 94 L HA 0.035 4.375 4.340 0.000 0.000 0.280 94 L C -1.900 175.048 176.870 0.130 0.000 1.229 94 L CA -0.887 54.008 54.840 0.092 0.000 0.919 94 L CB 0.340 42.406 42.059 0.012 0.000 1.168 94 L HN -0.027 nan 8.230 nan 0.000 0.496 95 P HA 0.228 nan 4.420 nan 0.000 0.276 95 P C -0.262 177.120 177.300 0.137 0.000 1.230 95 P CA -0.386 62.815 63.100 0.168 0.000 0.776 95 P CB 0.975 32.688 31.700 0.021 0.000 0.888 96 G N 1.687 110.540 108.800 0.087 0.000 2.504 96 G HA2 0.198 4.158 3.960 0.000 0.000 0.288 96 G HA3 0.198 4.158 3.960 0.000 0.000 0.288 96 G C 0.905 175.890 174.900 0.142 0.000 1.182 96 G CA -0.826 44.326 45.100 0.086 0.000 0.894 96 G HN 0.574 nan 8.290 nan 0.000 0.521 97 I N -0.383 120.252 120.570 0.108 0.000 2.335 97 I HA -0.170 4.000 4.170 0.000 0.000 0.251 97 I C 1.649 177.844 176.117 0.131 0.000 1.129 97 I CA 1.416 62.777 61.300 0.102 0.000 1.402 97 I CB 0.158 38.053 38.000 -0.174 0.000 1.069 97 I HN 0.367 nan 8.210 nan 0.000 0.424 98 D N 0.942 121.377 120.400 0.059 0.000 2.309 98 D HA -0.162 4.478 4.640 0.000 0.000 0.212 98 D C 1.586 177.935 176.300 0.081 0.000 0.968 98 D CA 0.913 54.948 54.000 0.059 0.000 0.882 98 D CB -0.261 40.549 40.800 0.016 0.000 0.918 98 D HN 0.469 nan 8.370 nan 0.000 0.503 99 D N -0.810 119.611 120.400 0.034 0.000 2.277 99 D HA -0.086 4.554 4.640 0.000 0.000 0.208 99 D C 1.515 177.778 176.300 -0.061 0.000 0.962 99 D CA 0.598 54.569 54.000 -0.048 0.000 0.865 99 D CB 0.097 40.811 40.800 -0.144 0.000 0.939 99 D HN 0.331 nan 8.370 nan 0.000 0.510 100 Y N -0.291 120.143 120.300 0.223 0.000 2.254 100 Y HA 0.091 4.641 4.550 0.000 0.000 0.274 100 Y C 0.423 176.746 175.900 0.704 0.000 1.093 100 Y CA 0.284 58.646 58.100 0.438 0.000 1.105 100 Y CB 0.048 38.799 38.460 0.486 0.000 1.041 100 Y HN -0.067 nan 8.280 nan 0.000 0.489 101 Y N -2.731 117.869 120.300 0.499 0.000 2.791 101 Y HA 0.197 4.747 4.550 0.000 0.000 0.379 101 Y C -1.280 174.774 175.900 0.257 0.000 1.168 101 Y CA -1.769 56.517 58.100 0.310 0.000 1.356 101 Y CB 0.225 38.893 38.460 0.347 0.000 1.444 101 Y HN 0.059 nan 8.280 nan 0.000 0.515 102 E N 5.779 126.064 120.200 0.142 0.000 2.129 102 E HA 0.299 4.649 4.350 0.000 0.000 0.283 102 E C -2.305 174.339 176.600 0.074 0.000 1.080 102 E CA -2.274 54.120 56.400 -0.010 0.000 0.867 102 E CB 0.844 30.561 29.700 0.028 0.000 1.056 102 E HN 0.434 nan 8.360 nan 0.000 0.404 103 P HA -0.043 nan 4.420 nan 0.000 0.264 103 P C -0.973 176.372 177.300 0.075 0.000 1.183 103 P CA 0.482 63.530 63.100 -0.086 0.000 0.763 103 P CB 0.039 31.695 31.700 -0.072 0.000 0.807 104 F N 0.185 120.212 119.950 0.129 0.000 2.620 104 F HA 0.819 5.346 4.527 0.000 0.000 0.320 104 F C -0.725 175.029 175.800 -0.078 0.000 1.069 104 F CA -1.127 56.853 58.000 -0.034 0.000 0.953 104 F CB 1.528 40.453 39.000 -0.125 0.000 1.322 104 F HN 0.125 nan 8.300 nan 0.000 0.479 105 D N -0.151 120.258 120.400 0.014 0.000 2.636 105 D HA 0.580 5.220 4.640 0.000 0.000 0.275 105 D C -1.840 174.239 176.300 -0.367 0.000 1.130 105 D CA -0.509 53.481 54.000 -0.016 0.000 1.031 105 D CB 2.488 43.337 40.800 0.082 0.000 1.451 105 D HN 0.426 nan 8.370 nan 0.000 0.505 106 F N 0.093 120.013 119.950 -0.050 0.000 2.577 106 F HA 0.283 4.810 4.527 0.000 0.000 0.318 106 F C 0.245 175.780 175.800 -0.441 0.000 1.065 106 F CA -0.832 56.962 58.000 -0.343 0.000 0.929 106 F CB 1.593 40.195 39.000 -0.663 0.000 1.237 106 F HN -0.044 nan 8.300 nan 0.000 0.468 107 D N 2.299 122.641 120.400 -0.097 0.000 2.619 107 D HA 0.081 4.721 4.640 0.000 0.000 0.224 107 D C 0.712 177.007 176.300 -0.008 0.000 1.133 107 D CA 0.307 54.292 54.000 -0.026 0.000 1.017 107 D CB -0.203 40.607 40.800 0.018 0.000 1.077 107 D HN 0.434 nan 8.370 nan 0.000 0.503 108 Y N 0.603 120.996 120.300 0.155 0.000 2.224 108 Y HA -0.178 4.372 4.550 0.000 0.000 0.289 108 Y C 2.383 178.368 175.900 0.141 0.000 1.146 108 Y CA 0.735 58.922 58.100 0.145 0.000 1.182 108 Y CB -0.073 38.459 38.460 0.120 0.000 0.983 108 Y HN 0.177 nan 8.280 nan 0.000 0.524 109 Q N 0.412 120.331 119.800 0.198 0.000 2.368 109 Q HA -0.225 4.115 4.340 0.000 0.000 0.210 109 Q C 1.792 177.887 176.000 0.158 0.000 0.982 109 Q CA 0.994 56.844 55.803 0.078 0.000 0.884 109 Q CB -0.701 28.045 28.738 0.012 0.000 0.933 109 Q HN 0.660 nan 8.270 nan 0.000 0.460 110 N N 0.208 118.995 118.700 0.145 0.000 2.309 110 N HA -0.103 4.637 4.740 0.000 0.000 0.182 110 N C 1.656 177.250 175.510 0.140 0.000 1.018 110 N CA 0.354 53.474 53.050 0.116 0.000 0.876 110 N CB 0.109 38.644 38.487 0.080 0.000 0.972 110 N HN 0.247 nan 8.380 nan 0.000 0.434 111 L N -0.228 121.116 121.223 0.200 0.000 2.141 111 L HA -0.115 4.225 4.340 0.000 0.000 0.209 111 L C 2.110 179.053 176.870 0.121 0.000 1.094 111 L CA 0.802 55.734 54.840 0.154 0.000 0.763 111 L CB -0.528 41.634 42.059 0.173 0.000 0.908 111 L HN 0.309 nan 8.230 nan 0.000 0.437 112 H N -0.951 118.156 119.070 0.062 0.000 2.384 112 H HA -0.027 4.529 4.556 0.000 0.000 0.300 112 H C 2.069 177.419 175.328 0.037 0.000 1.057 112 H CA 1.775 57.852 56.048 0.047 0.000 1.370 112 H CB 0.242 30.034 29.762 0.051 0.000 1.417 112 H HN 0.370 nan 8.280 nan 0.000 0.527 113 T N -1.142 113.519 114.554 0.178 0.000 3.086 113 T HA 0.409 4.759 4.350 0.000 0.000 0.250 113 T C 0.894 175.636 174.700 0.070 0.000 1.074 113 T CA -0.057 62.104 62.100 0.103 0.000 0.988 113 T CB -0.138 68.780 68.868 0.083 0.000 0.988 113 T HN 0.302 nan 8.240 nan 0.000 0.530 114 A N 4.127 126.987 122.820 0.068 0.000 2.567 114 A HA 0.425 4.745 4.320 0.000 0.000 0.240 114 A C -1.269 176.336 177.584 0.036 0.000 1.053 114 A CA -0.968 51.097 52.037 0.047 0.000 0.755 114 A CB -0.313 18.712 19.000 0.042 0.000 0.978 114 A HN 0.491 nan 8.150 nan 0.000 0.507 115 P HA 0.086 nan 4.420 nan 0.000 0.272 115 P C -0.131 177.180 177.300 0.019 0.000 1.230 115 P CA -0.408 62.706 63.100 0.024 0.000 0.788 115 P CB 0.518 32.231 31.700 0.021 0.000 0.949 116 E N 0.382 120.592 120.200 0.016 0.000 2.413 116 E HA 0.217 4.567 4.350 0.000 0.000 0.263 116 E C 0.763 177.370 176.600 0.011 0.000 1.015 116 E CA 0.427 56.835 56.400 0.012 0.000 0.916 116 E CB -0.424 29.282 29.700 0.011 0.000 0.947 116 E HN 0.799 nan 8.360 nan 0.000 0.440 117 G N 3.183 111.988 108.800 0.010 0.000 2.160 117 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 117 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 117 G C -0.031 174.875 174.900 0.010 0.000 1.022 117 G CA 0.269 45.374 45.100 0.009 0.000 0.741 117 G HN 0.499 nan 8.290 nan 0.000 0.508 118 S N -0.451 115.256 115.700 0.011 0.000 2.562 118 S HA 0.345 4.815 4.470 0.000 0.000 0.281 118 S C 1.474 176.080 174.600 0.010 0.000 1.333 118 S CA 0.038 58.245 58.200 0.012 0.000 1.052 118 S CB 1.313 64.522 63.200 0.015 0.000 0.884 118 S HN 0.367 nan 8.310 nan 0.000 0.506 119 K N 1.380 121.786 120.400 0.010 0.000 2.283 119 K HA 0.013 4.333 4.320 0.000 0.000 0.202 119 K C 0.775 177.380 176.600 0.008 0.000 1.048 119 K CA 0.455 56.747 56.287 0.008 0.000 0.948 119 K CB 0.035 32.539 32.500 0.008 0.000 0.742 119 K HN 0.689 nan 8.250 nan 0.000 0.458 120 S N -1.377 114.329 115.700 0.010 0.000 2.618 120 S HA 0.215 4.685 4.470 0.000 0.000 0.277 120 S C -0.930 173.677 174.600 0.011 0.000 1.138 120 S CA -1.177 57.029 58.200 0.009 0.000 0.844 120 S CB 1.452 64.658 63.200 0.010 0.000 1.127 120 S HN 0.095 nan 8.310 nan 0.000 0.474 121 Q N 1.758 121.563 119.800 0.009 0.000 2.286 121 Q HA 0.179 4.519 4.340 0.000 0.000 0.290 121 Q C -1.932 174.076 176.000 0.015 0.000 1.049 121 Q CA -0.887 54.922 55.803 0.010 0.000 0.923 121 Q CB 0.203 28.945 28.738 0.007 0.000 1.183 121 Q HN 0.536 nan 8.270 nan 0.000 0.383 122 P HA 0.229 nan 4.420 nan 0.000 0.272 122 P C -0.648 176.670 177.300 0.029 0.000 1.240 122 P CA -0.313 62.803 63.100 0.027 0.000 0.791 122 P CB 0.921 32.642 31.700 0.034 0.000 0.978 123 I N -0.697 119.894 120.570 0.035 0.000 3.102 123 I HA 0.448 4.618 4.170 0.000 0.000 0.310 123 I C -1.312 174.830 176.117 0.042 0.000 1.246 123 I CA -1.276 60.044 61.300 0.033 0.000 0.979 123 I CB 2.183 40.197 38.000 0.024 0.000 1.267 123 I HN 0.437 nan 8.210 nan 0.000 0.451 124 A N 6.074 128.914 122.820 0.032 0.000 2.273 124 A HA 0.676 4.996 4.320 0.000 0.000 0.320 124 A C -0.144 177.497 177.584 0.095 0.000 1.358 124 A CA -0.548 51.506 52.037 0.027 0.000 0.910 124 A CB 0.272 19.238 19.000 -0.057 0.000 1.159 124 A HN 0.680 nan 8.150 nan 0.000 0.526 125 R N 2.761 123.322 120.500 0.103 0.000 2.543 125 R HA 0.461 4.801 4.340 0.000 0.000 0.268 125 R C -2.448 173.930 176.300 0.131 0.000 1.067 125 R CA -1.727 54.454 56.100 0.135 0.000 1.142 125 R CB 0.679 31.013 30.300 0.056 0.000 1.110 125 R HN 0.496 nan 8.270 nan 0.000 0.549 126 P HA 0.169 nan 4.420 nan 0.000 0.277 126 P C -1.258 175.923 177.300 -0.199 0.000 1.240 126 P CA -0.299 62.590 63.100 -0.351 0.000 0.798 126 P CB 1.123 32.573 31.700 -0.416 0.000 0.979 127 R N 0.814 121.190 120.500 -0.207 0.000 2.651 127 R HA 0.416 4.756 4.340 0.000 0.000 0.278 127 R C -0.693 175.588 176.300 -0.032 0.000 1.010 127 R CA -0.626 55.423 56.100 -0.084 0.000 0.896 127 R CB 1.645 31.913 30.300 -0.054 0.000 1.211 127 R HN 0.460 nan 8.270 nan 0.000 0.456 128 S N 3.115 118.806 115.700 -0.015 0.000 2.549 128 S HA 0.173 4.643 4.470 0.000 0.000 0.279 128 S C 0.896 175.495 174.600 -0.002 0.000 1.321 128 S CA -0.474 57.727 58.200 0.001 0.000 1.054 128 S CB 0.561 63.739 63.200 -0.036 0.000 0.899 128 S HN 0.646 nan 8.310 nan 0.000 0.497 129 L N 4.997 126.225 121.223 0.009 0.000 2.592 129 L HA 0.153 4.494 4.340 0.000 0.000 0.227 129 L C 1.061 177.925 176.870 -0.010 0.000 1.127 129 L CA -0.007 54.857 54.840 0.041 0.000 0.884 129 L CB -0.104 42.006 42.059 0.085 0.000 1.065 129 L HN 0.692 nan 8.230 nan 0.000 0.457 130 I N -0.895 119.578 120.570 -0.161 0.000 3.172 130 I HA -0.046 4.124 4.170 0.000 0.000 0.278 130 I C 2.355 178.323 176.117 -0.248 0.000 1.174 130 I CA 1.402 62.459 61.300 -0.406 0.000 1.445 130 I CB -0.710 36.987 38.000 -0.506 0.000 1.175 130 I HN 0.266 nan 8.210 nan 0.000 0.447 131 T N -2.879 111.592 114.554 -0.138 0.000 2.978 131 T HA 0.297 4.647 4.350 0.000 0.000 0.248 131 T C 1.633 176.311 174.700 -0.037 0.000 1.018 131 T CA 0.818 62.867 62.100 -0.084 0.000 1.026 131 T CB 0.753 69.576 68.868 -0.076 0.000 1.032 131 T HN 0.372 nan 8.240 nan 0.000 0.485 132 G N 1.462 110.247 108.800 -0.026 0.000 2.179 132 G HA2 -0.211 3.749 3.960 0.000 0.000 0.260 132 G HA3 -0.211 3.749 3.960 0.000 0.000 0.260 132 G C -0.045 174.849 174.900 -0.010 0.000 0.977 132 G CA 0.187 45.284 45.100 -0.004 0.000 0.641 132 G HN 0.610 nan 8.290 nan 0.000 0.533 133 E N 0.062 120.250 120.200 -0.020 0.000 2.371 133 E HA 0.436 4.786 4.350 0.000 0.000 0.257 133 E C 0.813 177.400 176.600 -0.022 0.000 1.134 133 E CA -0.676 55.713 56.400 -0.019 0.000 0.919 133 E CB 0.641 30.327 29.700 -0.024 0.000 1.025 133 E HN 0.421 nan 8.360 nan 0.000 0.438 134 R N 0.889 121.378 120.500 -0.019 0.000 2.491 134 R HA 0.147 4.487 4.340 0.000 0.000 0.283 134 R C -0.372 175.909 176.300 -0.030 0.000 1.072 134 R CA 0.362 56.448 56.100 -0.023 0.000 1.048 134 R CB 0.238 30.530 30.300 -0.013 0.000 0.983 134 R HN 0.411 nan 8.270 nan 0.000 0.450 135 M N 4.671 124.244 119.600 -0.045 0.000 2.129 135 M HA 0.317 4.797 4.480 0.000 0.000 0.348 135 M C 0.845 177.121 176.300 -0.040 0.000 1.116 135 M CA -0.448 54.822 55.300 -0.050 0.000 1.022 135 M CB 2.147 34.700 32.600 -0.078 0.000 1.599 135 M HN 0.925 nan 8.290 nan 0.000 0.449 136 A N 3.807 126.611 122.820 -0.027 0.000 2.019 136 A HA -0.028 4.292 4.320 0.000 0.000 0.219 136 A C 0.842 178.418 177.584 -0.013 0.000 1.164 136 A CA 1.501 53.529 52.037 -0.014 0.000 0.644 136 A CB 0.138 19.132 19.000 -0.009 0.000 0.805 136 A HN 0.759 nan 8.150 nan 0.000 0.449 137 K N -0.702 119.681 120.400 -0.028 0.000 2.589 137 K HA 0.384 4.704 4.320 0.000 0.000 0.265 137 K C -1.822 174.741 176.600 -0.061 0.000 0.935 137 K CA -0.813 55.460 56.287 -0.022 0.000 0.850 137 K CB 0.922 33.425 32.500 0.006 0.000 1.372 137 K HN -0.006 nan 8.250 nan 0.000 0.420 138 I N 4.008 124.529 120.570 -0.081 0.000 2.337 138 I HA 0.122 4.293 4.170 0.000 0.000 0.291 138 I C 0.691 176.782 176.117 -0.043 0.000 1.046 138 I CA 0.409 61.610 61.300 -0.166 0.000 1.324 138 I CB 1.049 38.856 38.000 -0.322 0.000 1.409 138 I HN 0.781 nan 8.210 nan 0.000 0.494 139 E N 4.709 124.801 120.200 -0.181 0.000 2.526 139 E HA 0.166 4.516 4.350 0.000 0.000 0.208 139 E C 0.231 176.261 176.600 -0.950 0.000 0.997 139 E CA 0.026 56.243 56.400 -0.305 0.000 0.961 139 E CB 1.120 30.722 29.700 -0.163 0.000 1.030 139 E HN 0.492 nan 8.360 nan 0.000 0.483 140 K N -0.386 119.367 120.400 -1.079 0.000 2.607 140 K HA 0.556 4.876 4.320 0.000 0.000 0.287 140 K C -1.435 174.937 176.600 -0.379 0.000 0.996 140 K CA -0.601 54.922 56.287 -1.273 0.000 0.876 140 K CB 2.146 34.367 32.500 -0.464 0.000 1.496 140 K HN 0.076 nan 8.250 nan 0.000 0.415 141 G N 0.698 109.493 108.800 -0.008 0.000 2.660 141 G HA2 0.386 4.346 3.960 0.000 0.000 0.290 141 G HA3 0.386 4.346 3.960 0.000 0.000 0.290 141 G C -2.581 172.219 174.900 -0.167 0.000 1.432 141 G CA -0.992 44.131 45.100 0.039 0.000 0.807 141 G HN 0.349 nan 8.290 nan 0.000 0.485 142 P HA -0.035 nan 4.420 nan 0.000 0.226 142 P C 0.439 177.500 177.300 -0.398 0.000 1.153 142 P CA 0.961 63.625 63.100 -0.726 0.000 0.777 142 P CB 0.451 31.230 31.700 -1.535 0.000 0.794 143 N N -1.216 117.333 118.700 -0.251 0.000 2.553 143 N HA 0.025 4.765 4.740 0.000 0.000 0.298 143 N C 0.668 176.215 175.510 0.062 0.000 1.596 143 N CA -0.662 52.333 53.050 -0.092 0.000 0.910 143 N CB -0.623 37.698 38.487 -0.277 0.000 1.336 143 N HN -0.001 nan 8.380 nan 0.000 0.497 144 W N 0.595 121.871 121.300 -0.040 0.000 2.374 144 W HA -0.064 4.596 4.660 0.000 0.000 0.288 144 W C 0.121 176.665 176.519 0.042 0.000 1.218 144 W CA 1.197 58.549 57.345 0.013 0.000 1.245 144 W CB 0.428 29.922 29.460 0.058 0.000 1.126 144 W HN 0.371 nan 8.180 nan 0.000 0.545 145 E N 0.079 120.418 120.200 0.232 0.000 2.465 145 E HA -0.051 4.299 4.350 0.000 0.000 0.191 145 E C 0.466 177.122 176.600 0.092 0.000 1.053 145 E CA -0.307 56.183 56.400 0.151 0.000 0.869 145 E CB -0.243 29.572 29.700 0.193 0.000 0.977 145 E HN 0.035 nan 8.360 nan 0.000 0.483 146 D N 2.332 122.771 120.400 0.065 0.000 2.648 146 D HA -0.146 4.494 4.640 0.000 0.000 0.229 146 D C -0.262 176.086 176.300 0.080 0.000 1.119 146 D CA 0.762 54.815 54.000 0.088 0.000 0.850 146 D CB 0.386 41.184 40.800 -0.002 0.000 1.169 146 D HN 0.020 nan 8.370 nan 0.000 0.489 147 D N 3.250 123.745 120.400 0.160 0.000 2.735 147 D HA -0.224 4.416 4.640 0.000 0.000 0.235 147 D C 0.669 176.997 176.300 0.047 0.000 1.175 147 D CA 0.501 54.572 54.000 0.118 0.000 0.683 147 D CB -1.133 39.739 40.800 0.120 0.000 1.008 147 D HN 0.607 nan 8.370 nan 0.000 0.416 148 L N -2.348 118.893 121.223 0.030 0.000 3.678 148 L HA -0.227 4.113 4.340 0.000 0.000 0.425 148 L C 1.121 178.009 176.870 0.030 0.000 1.240 148 L CA 0.827 55.679 54.840 0.020 0.000 0.876 148 L CB -1.644 40.417 42.059 0.004 0.000 1.766 148 L HN 0.474 nan 8.230 nan 0.000 0.917 149 G N 0.630 109.441 108.800 0.019 0.000 2.448 149 G HA2 0.562 4.522 3.960 0.000 0.000 0.309 149 G HA3 0.562 4.522 3.960 0.000 0.000 0.309 149 G C 0.582 175.497 174.900 0.026 0.000 1.027 149 G CA 0.560 45.648 45.100 -0.019 0.000 1.104 149 G HN 0.793 nan 8.290 nan 0.000 0.428 150 G N 1.771 110.600 108.800 0.048 0.000 2.317 150 G HA2 0.093 4.053 3.960 0.000 0.000 0.445 150 G HA3 0.093 4.053 3.960 0.000 0.000 0.445 150 G C -0.507 174.448 174.900 0.091 0.000 1.486 150 G CA -1.144 44.008 45.100 0.087 0.000 0.991 150 G HN 0.597 nan 8.290 nan 0.000 0.660 151 E N 0.394 120.651 120.200 0.096 0.000 2.413 151 E HA 0.188 4.538 4.350 0.000 0.000 0.263 151 E C 0.941 177.619 176.600 0.130 0.000 1.015 151 E CA -0.226 56.242 56.400 0.114 0.000 0.916 151 E CB 1.018 30.776 29.700 0.097 0.000 0.947 151 E HN 0.465 nan 8.360 nan 0.000 0.440 152 F N 3.837 123.799 119.950 0.021 0.000 2.063 152 F HA -0.277 4.250 4.527 0.000 0.000 0.298 152 F C 1.524 177.327 175.800 0.006 0.000 1.109 152 F CA 2.086 60.090 58.000 0.007 0.000 1.212 152 F CB 0.052 39.050 39.000 -0.004 0.000 0.973 152 F HN 0.467 nan 8.300 nan 0.000 0.480 153 D N 0.189 120.611 120.400 0.036 0.000 2.265 153 D HA -0.200 4.440 4.640 0.000 0.000 0.208 153 D C 2.105 178.339 176.300 -0.111 0.000 0.977 153 D CA 1.099 55.053 54.000 -0.076 0.000 0.871 153 D CB -0.340 40.486 40.800 0.044 0.000 0.925 153 D HN 0.435 nan 8.370 nan 0.000 0.485 154 K N 0.424 120.788 120.400 -0.059 0.000 2.099 154 K HA 0.036 4.356 4.320 0.000 0.000 0.203 154 K C 2.277 178.851 176.600 -0.044 0.000 1.047 154 K CA 0.123 56.398 56.287 -0.021 0.000 0.963 154 K CB 0.089 32.612 32.500 0.039 0.000 0.759 154 K HN 0.060 nan 8.250 nan 0.000 0.451 155 L N 0.760 121.940 121.223 -0.072 0.000 2.093 155 L HA -0.071 4.269 4.340 0.000 0.000 0.208 155 L C 2.406 179.214 176.870 -0.103 0.000 1.085 155 L CA 1.034 55.840 54.840 -0.056 0.000 0.755 155 L CB -0.444 41.590 42.059 -0.042 0.000 0.904 155 L HN 0.195 nan 8.230 nan 0.000 0.435 156 A N -0.175 122.435 122.820 -0.350 0.000 2.216 156 A HA -0.136 4.184 4.320 0.000 0.000 0.214 156 A C 2.095 179.646 177.584 -0.055 0.000 1.160 156 A CA 0.920 52.755 52.037 -0.336 0.000 0.725 156 A CB -0.401 17.950 19.000 -1.083 0.000 0.784 156 A HN 0.319 nan 8.150 nan 0.000 0.472 157 K N 0.520 120.891 120.400 -0.048 0.000 2.515 157 K HA -0.090 4.230 4.320 0.000 0.000 0.196 157 K C 0.153 176.788 176.600 0.058 0.000 1.038 157 K CA 0.245 56.533 56.287 0.002 0.000 0.967 157 K CB -0.137 32.359 32.500 -0.006 0.000 0.780 157 K HN 0.480 nan 8.250 nan 0.000 0.483 158 D N 1.995 122.464 120.400 0.115 0.000 2.772 158 D HA -0.138 4.502 4.640 0.000 0.000 0.227 158 D C 0.972 177.326 176.300 0.089 0.000 1.114 158 D CA 0.542 54.612 54.000 0.118 0.000 0.832 158 D CB 0.884 41.810 40.800 0.210 0.000 1.154 158 D HN -0.099 nan 8.370 nan 0.000 0.514 159 K N 3.723 124.108 120.400 -0.026 0.000 2.218 159 K HA -0.189 4.131 4.320 0.000 0.000 0.205 159 K C 1.067 177.633 176.600 -0.057 0.000 1.046 159 K CA 1.654 57.905 56.287 -0.060 0.000 0.933 159 K CB -0.178 32.226 32.500 -0.160 0.000 0.728 159 K HN 0.467 nan 8.250 nan 0.000 0.454 160 N N -0.855 117.776 118.700 -0.115 0.000 2.521 160 N HA -0.008 4.732 4.740 0.000 0.000 0.188 160 N C 0.106 175.529 175.510 -0.145 0.000 1.146 160 N CA 0.190 53.059 53.050 -0.300 0.000 0.893 160 N CB 0.002 37.988 38.487 -0.835 0.000 0.975 160 N HN 0.068 nan 8.380 nan 0.000 0.451 161 F N 1.044 121.049 119.950 0.091 0.000 2.732 161 F HA 0.150 4.677 4.527 0.000 0.000 0.303 161 F C 0.312 176.160 175.800 0.080 0.000 1.110 161 F CA -0.603 57.491 58.000 0.156 0.000 1.355 161 F CB -0.136 38.947 39.000 0.139 0.000 1.081 161 F HN -0.123 nan 8.300 nan 0.000 0.565 162 D N 0.883 121.394 120.400 0.185 0.000 2.455 162 D HA -0.005 4.635 4.640 0.000 0.000 0.241 162 D C 0.765 177.128 176.300 0.105 0.000 1.138 162 D CA 0.688 54.753 54.000 0.109 0.000 0.877 162 D CB 0.186 41.009 40.800 0.039 0.000 1.187 162 D HN 0.074 nan 8.370 nan 0.000 0.451 163 N N 0.685 119.441 118.700 0.094 0.000 2.800 163 N HA -0.200 4.540 4.740 0.000 0.000 0.250 163 N C -0.696 174.889 175.510 0.124 0.000 1.078 163 N CA 0.648 53.748 53.050 0.083 0.000 0.804 163 N CB -1.241 37.277 38.487 0.052 0.000 1.135 163 N HN 0.479 nan 8.380 nan 0.000 0.565 164 I N 0.909 121.592 120.570 0.189 0.000 2.498 164 I HA 0.147 4.317 4.170 0.000 0.000 0.290 164 I C 0.312 176.565 176.117 0.227 0.000 1.032 164 I CA -0.543 60.913 61.300 0.260 0.000 1.073 164 I CB 2.019 40.289 38.000 0.449 0.000 1.251 164 I HN -0.168 nan 8.210 nan 0.000 0.426 165 Q N 5.606 125.519 119.800 0.189 0.000 2.381 165 Q HA 0.086 4.426 4.340 0.000 0.000 0.243 165 Q C 0.907 177.005 176.000 0.164 0.000 1.154 165 Q CA -0.159 55.718 55.803 0.122 0.000 0.899 165 Q CB 0.634 29.416 28.738 0.073 0.000 1.396 165 Q HN 0.511 nan 8.270 nan 0.000 0.485 166 K N 0.840 121.307 120.400 0.112 0.000 2.418 166 K HA 0.047 4.367 4.320 0.000 0.000 0.195 166 K C 1.520 178.200 176.600 0.133 0.000 1.035 166 K CA 0.746 57.103 56.287 0.116 0.000 1.003 166 K CB 0.144 32.340 32.500 -0.506 0.000 0.793 166 K HN 0.410 nan 8.250 nan 0.000 0.494 167 A N 3.436 126.280 122.820 0.041 0.000 1.903 167 A HA -0.258 4.062 4.320 0.000 0.000 0.219 167 A C 2.391 179.887 177.584 -0.146 0.000 1.191 167 A CA 2.373 54.403 52.037 -0.011 0.000 0.638 167 A CB -0.844 18.142 19.000 -0.024 0.000 0.823 167 A HN 0.666 nan 8.150 nan 0.000 0.451 168 M N -2.344 117.115 119.600 -0.235 0.000 2.267 168 M HA -0.148 4.332 4.480 0.000 0.000 0.263 168 M C 1.583 177.601 176.300 -0.470 0.000 1.063 168 M CA 1.866 56.942 55.300 -0.373 0.000 1.090 168 M CB -0.763 31.556 32.600 -0.469 0.000 1.392 168 M HN 0.378 nan 8.290 nan 0.000 0.422 169 Y N 1.501 121.747 120.300 -0.089 0.000 2.578 169 Y HA 0.058 4.608 4.550 0.000 0.000 0.297 169 Y C 2.653 178.130 175.900 -0.705 0.000 1.176 169 Y CA 0.641 58.663 58.100 -0.130 0.000 1.315 169 Y CB -0.292 38.333 38.460 0.274 0.000 1.031 169 Y HN 0.540 nan 8.280 nan 0.000 0.524 170 S N -1.039 114.104 115.700 -0.928 0.000 2.558 170 S HA 0.009 4.479 4.470 0.000 0.000 0.217 170 S C 0.481 174.812 174.600 -0.449 0.000 0.975 170 S CA -0.283 57.210 58.200 -1.178 0.000 0.912 170 S CB -0.201 62.461 63.200 -0.896 0.000 0.776 170 S HN 0.368 nan 8.310 nan 0.000 0.526 171 Q N 0.532 120.160 119.800 -0.286 0.000 2.286 171 Q HA 0.310 4.650 4.340 0.000 0.000 0.257 171 Q C 0.267 176.244 176.000 -0.038 0.000 0.941 171 Q CA -0.491 55.244 55.803 -0.114 0.000 0.912 171 Q CB 0.635 29.314 28.738 -0.098 0.000 1.192 171 Q HN 0.343 nan 8.270 nan 0.000 0.410 172 F N 3.119 123.015 119.950 -0.090 0.000 2.087 172 F HA -0.302 4.225 4.527 0.000 0.000 0.299 172 F C 1.469 177.256 175.800 -0.023 0.000 1.100 172 F CA 2.179 60.148 58.000 -0.052 0.000 1.226 172 F CB 0.277 39.255 39.000 -0.037 0.000 0.983 172 F HN 0.627 nan 8.300 nan 0.000 0.479 173 E N 0.050 120.240 120.200 -0.016 0.000 2.204 173 E HA -0.162 4.188 4.350 0.000 0.000 0.195 173 E C 1.467 178.005 176.600 -0.103 0.000 0.990 173 E CA 1.235 57.584 56.400 -0.085 0.000 0.821 173 E CB -0.386 29.330 29.700 0.027 0.000 0.750 173 E HN 0.440 nan 8.360 nan 0.000 0.477 174 N N -0.019 118.641 118.700 -0.066 0.000 2.280 174 N HA 0.017 4.757 4.740 0.000 0.000 0.192 174 N C -0.291 175.293 175.510 0.123 0.000 1.109 174 N CA 0.187 53.255 53.050 0.031 0.000 0.855 174 N CB 0.321 38.813 38.487 0.008 0.000 0.974 174 N HN 0.018 nan 8.380 nan 0.000 0.482 175 T N 2.091 116.617 114.554 -0.047 0.000 2.934 175 T HA 0.091 4.441 4.350 0.000 0.000 0.321 175 T C -0.031 174.722 174.700 0.089 0.000 1.080 175 T CA 0.625 62.692 62.100 -0.055 0.000 1.132 175 T CB -0.110 68.616 68.868 -0.237 0.000 1.039 175 T HN 0.287 nan 8.240 nan 0.000 0.543 176 F N 1.244 121.170 119.950 -0.040 0.000 2.665 176 F HA 0.712 5.239 4.527 0.000 0.000 0.308 176 F C -1.288 174.440 175.800 -0.120 0.000 1.112 176 F CA -1.688 56.260 58.000 -0.087 0.000 0.972 176 F CB 1.403 40.342 39.000 -0.102 0.000 1.295 176 F HN 0.634 nan 8.300 nan 0.000 0.440 177 M N 4.563 124.185 119.600 0.038 0.000 2.465 177 M HA 0.769 5.249 4.480 0.000 0.000 0.284 177 M C -1.814 174.382 176.300 -0.174 0.000 1.212 177 M CA -0.766 54.441 55.300 -0.155 0.000 0.910 177 M CB 2.828 35.290 32.600 -0.230 0.000 1.725 177 M HN 1.011 nan 8.290 nan 0.000 0.477 178 M N 0.590 120.030 119.600 -0.267 0.000 2.704 178 M HA 0.738 5.218 4.480 0.000 0.000 0.284 178 M C -2.130 173.881 176.300 -0.482 0.000 1.275 178 M CA -0.800 54.304 55.300 -0.328 0.000 0.811 178 M CB 2.311 34.880 32.600 -0.053 0.000 1.741 178 M HN 0.759 nan 8.290 nan 0.000 0.458 179 Y N 0.457 120.820 120.300 0.106 0.000 2.446 179 Y HA 0.710 5.260 4.550 0.000 0.000 0.345 179 Y C -1.019 174.955 175.900 0.123 0.000 0.984 179 Y CA -0.994 57.169 58.100 0.104 0.000 1.058 179 Y CB 2.168 40.675 38.460 0.078 0.000 1.220 179 Y HN 0.597 nan 8.280 nan 0.000 0.455 180 L N 6.665 128.064 121.223 0.294 0.000 2.433 180 L HA 0.564 4.904 4.340 0.000 0.000 0.256 180 L C -2.852 174.175 176.870 0.262 0.000 1.063 180 L CA -2.338 52.647 54.840 0.242 0.000 0.922 180 L CB 0.846 43.029 42.059 0.206 0.000 1.238 180 L HN 0.275 nan 8.230 nan 0.000 0.466 181 P HA 0.429 nan 4.420 nan 0.000 0.282 181 P C -1.389 176.113 177.300 0.336 0.000 1.249 181 P CA -0.435 62.804 63.100 0.232 0.000 0.806 181 P CB 1.222 33.028 31.700 0.175 0.000 0.984 182 R N 2.033 122.701 120.500 0.280 0.000 2.629 182 R HA 0.701 5.041 4.340 0.000 0.000 0.266 182 R C -0.852 175.593 176.300 0.242 0.000 1.051 182 R CA -0.963 55.318 56.100 0.303 0.000 0.895 182 R CB 0.830 31.298 30.300 0.280 0.000 1.246 182 R HN 0.453 nan 8.270 nan 0.000 0.459 183 L N -1.141 120.214 121.223 0.219 0.000 2.307 183 L HA 0.759 5.099 4.340 0.000 0.000 0.252 183 L C -0.323 176.606 176.870 0.097 0.000 1.191 183 L CA -1.299 53.661 54.840 0.200 0.000 1.206 183 L CB 0.608 42.806 42.059 0.231 0.000 1.687 183 L HN 0.741 nan 8.230 nan 0.000 0.520 184 C N 0.934 120.264 119.300 0.049 0.000 2.593 184 C HA 0.274 4.735 4.460 0.000 0.000 0.409 184 C C 1.612 176.521 174.990 -0.135 0.000 1.304 184 C CA -0.151 58.763 59.018 -0.172 0.000 2.007 184 C CB 0.147 27.635 27.740 -0.420 0.000 2.614 184 C HN 0.806 nan 8.230 nan 0.000 0.585 185 E N 1.791 121.829 120.200 -0.269 0.000 2.358 185 E HA -0.036 4.314 4.350 0.000 0.000 0.195 185 E C 0.647 177.212 176.600 -0.059 0.000 1.010 185 E CA 0.576 56.879 56.400 -0.162 0.000 0.856 185 E CB -0.307 29.174 29.700 -0.364 0.000 0.795 185 E HN 0.858 nan 8.360 nan 0.000 0.504 186 H N -0.553 118.439 119.070 -0.131 0.000 2.604 186 H HA -0.160 4.396 4.556 0.000 0.000 0.321 186 H C 0.241 175.497 175.328 -0.120 0.000 1.132 186 H CA 0.568 56.518 56.048 -0.164 0.000 1.129 186 H CB -2.481 27.090 29.762 -0.317 0.000 1.526 186 H HN 0.196 nan 8.280 nan 0.000 0.415 187 C N 0.434 119.725 119.300 -0.015 0.000 2.796 187 C HA -0.051 4.409 4.460 0.000 0.000 0.394 187 C C 2.668 177.658 174.990 -0.001 0.000 1.276 187 C CA -0.231 58.811 59.018 0.040 0.000 2.038 187 C CB 0.029 27.842 27.740 0.122 0.000 2.709 187 C HN 0.587 nan 8.230 nan 0.000 0.709 188 L N 0.905 122.113 121.223 -0.026 0.000 2.375 188 L HA 0.067 4.407 4.340 0.000 0.000 0.215 188 L C 1.131 177.992 176.870 -0.016 0.000 1.108 188 L CA 1.069 55.837 54.840 -0.121 0.000 0.830 188 L CB -0.367 41.555 42.059 -0.229 0.000 0.959 188 L HN 0.769 nan 8.230 nan 0.000 0.457 189 N N 0.232 118.960 118.700 0.047 0.000 2.679 189 N HA 0.156 4.896 4.740 0.000 0.000 0.302 189 N C -2.593 173.106 175.510 0.315 0.000 1.941 189 N CA -1.907 51.194 53.050 0.086 0.000 0.875 189 N CB 0.697 39.120 38.487 -0.106 0.000 1.278 189 N HN -0.123 nan 8.380 nan 0.000 0.490 190 P HA 0.004 nan 4.420 nan 0.000 0.262 190 P C 0.388 177.902 177.300 0.356 0.000 1.182 190 P CA 0.148 63.412 63.100 0.273 0.000 0.761 190 P CB 1.416 33.190 31.700 0.124 0.000 0.795 191 A N 3.845 126.803 122.820 0.231 0.000 1.970 191 A HA -0.134 4.186 4.320 0.000 0.000 0.216 191 A C 2.334 179.823 177.584 -0.158 0.000 1.170 191 A CA 1.391 53.313 52.037 -0.191 0.000 0.645 191 A CB -1.551 17.206 19.000 -0.405 0.000 0.816 191 A HN 0.757 nan 8.150 nan 0.000 0.447 192 C N -1.494 117.777 119.300 -0.048 0.000 2.413 192 C HA -0.104 4.356 4.460 0.000 0.000 0.277 192 C C 2.291 177.271 174.990 -0.017 0.000 1.228 192 C CA 0.976 59.966 59.018 -0.047 0.000 1.731 192 C CB -1.711 26.005 27.740 -0.041 0.000 2.042 192 C HN 0.299 nan 8.230 nan 0.000 0.468 193 V N 2.238 122.168 119.914 0.026 0.000 2.380 193 V HA -0.184 3.936 4.120 0.000 0.000 0.251 193 V C 3.097 179.229 176.094 0.064 0.000 1.063 193 V CA 2.488 64.825 62.300 0.062 0.000 1.055 193 V CB -1.388 30.496 31.823 0.102 0.000 0.657 193 V HN 0.785 nan 8.190 nan 0.000 0.455 194 A N -0.032 122.815 122.820 0.044 0.000 2.169 194 A HA -0.039 4.281 4.320 0.000 0.000 0.212 194 A C 2.064 179.601 177.584 -0.078 0.000 1.153 194 A CA 1.405 53.451 52.037 0.014 0.000 0.756 194 A CB -0.422 18.580 19.000 0.004 0.000 0.813 194 A HN 0.626 nan 8.150 nan 0.000 0.471 195 T N -4.564 109.932 114.554 -0.096 0.000 3.129 195 T HA 0.225 4.575 4.350 0.000 0.000 0.267 195 T C 0.238 174.927 174.700 -0.017 0.000 1.018 195 T CA 0.056 62.101 62.100 -0.092 0.000 0.903 195 T CB -0.973 67.810 68.868 -0.141 0.000 1.067 195 T HN 0.298 nan 8.240 nan 0.000 0.549 196 C N 3.577 122.893 119.300 0.026 0.000 2.225 196 C HA 0.541 5.001 4.460 0.000 0.000 0.328 196 C C -1.111 173.943 174.990 0.107 0.000 1.187 196 C CA -1.959 57.114 59.018 0.092 0.000 1.665 196 C CB 0.468 28.270 27.740 0.103 0.000 2.253 196 C HN 0.283 nan 8.230 nan 0.000 0.497 197 P HA -0.133 nan 4.420 nan 0.000 0.217 197 P C 1.424 178.805 177.300 0.135 0.000 1.148 197 P CA 1.741 64.863 63.100 0.038 0.000 0.828 197 P CB 0.092 31.681 31.700 -0.185 0.000 0.783 198 S N -2.419 113.459 115.700 0.295 0.000 2.575 198 S HA 0.296 4.766 4.470 0.000 0.000 0.215 198 S C 1.567 176.265 174.600 0.164 0.000 0.966 198 S CA 0.304 58.667 58.200 0.273 0.000 0.911 198 S CB -1.049 62.360 63.200 0.348 0.000 0.780 198 S HN 0.277 nan 8.310 nan 0.000 0.514 199 G N 0.959 109.843 108.800 0.140 0.000 2.198 199 G HA2 -0.215 3.745 3.960 0.000 0.000 0.260 199 G HA3 -0.215 3.745 3.960 0.000 0.000 0.260 199 G C 0.823 175.801 174.900 0.130 0.000 1.025 199 G CA 0.177 45.347 45.100 0.117 0.000 0.769 199 G HN 1.152 nan 8.290 nan 0.000 0.507 200 A N -0.971 121.930 122.820 0.134 0.000 2.067 200 A HA 0.514 4.834 4.320 0.000 0.000 0.217 200 A C 1.272 178.958 177.584 0.170 0.000 1.156 200 A CA 0.994 53.112 52.037 0.135 0.000 0.683 200 A CB 0.055 19.110 19.000 0.092 0.000 0.808 200 A HN 0.771 nan 8.150 nan 0.000 0.455 201 I N 0.218 120.867 120.570 0.131 0.000 2.385 201 I HA 0.468 4.638 4.170 0.000 0.000 0.294 201 I C -0.422 175.788 176.117 0.156 0.000 0.988 201 I CA -0.808 60.534 61.300 0.069 0.000 1.265 201 I CB 0.998 39.006 38.000 0.013 0.000 1.388 201 I HN 0.449 nan 8.210 nan 0.000 0.480 202 Y N 3.186 123.490 120.300 0.006 0.000 2.597 202 Y HA 0.573 5.123 4.550 0.000 0.000 0.340 202 Y C -1.172 174.732 175.900 0.006 0.000 1.097 202 Y CA -1.506 56.601 58.100 0.011 0.000 1.037 202 Y CB 1.185 39.647 38.460 0.003 0.000 1.305 202 Y HN 0.385 nan 8.280 nan 0.000 0.463 203 K N 2.786 123.302 120.400 0.193 0.000 2.240 203 K HA 0.472 4.792 4.320 0.000 0.000 0.271 203 K C -0.791 175.936 176.600 0.212 0.000 1.018 203 K CA -0.723 55.630 56.287 0.110 0.000 0.874 203 K CB 0.842 33.403 32.500 0.102 0.000 1.098 203 K HN 0.881 nan 8.250 nan 0.000 0.458 204 R N 2.648 123.238 120.500 0.151 0.000 2.537 204 R HA -0.051 4.289 4.340 0.000 0.000 0.280 204 R C 1.118 177.481 176.300 0.105 0.000 1.058 204 R CA 0.149 56.345 56.100 0.159 0.000 1.057 204 R CB 0.651 30.993 30.300 0.071 0.000 0.973 204 R HN 0.768 nan 8.270 nan 0.000 0.438 205 E N 2.868 123.119 120.200 0.085 0.000 2.031 205 E HA -0.251 4.099 4.350 0.000 0.000 0.193 205 E C 1.395 178.019 176.600 0.039 0.000 0.994 205 E CA 1.506 57.940 56.400 0.058 0.000 0.800 205 E CB 0.231 29.948 29.700 0.028 0.000 0.752 205 E HN 0.676 nan 8.360 nan 0.000 0.447 206 E N 0.774 120.993 120.200 0.032 0.000 2.204 206 E HA -0.195 4.155 4.350 0.000 0.000 0.194 206 E C 0.596 177.216 176.600 0.033 0.000 0.989 206 E CA 1.686 58.102 56.400 0.026 0.000 0.824 206 E CB -0.062 29.660 29.700 0.037 0.000 0.756 206 E HN 0.442 nan 8.360 nan 0.000 0.477 207 D N -1.968 118.452 120.400 0.035 0.000 2.562 207 D HA 0.207 4.847 4.640 0.000 0.000 0.246 207 D C 1.094 177.387 176.300 -0.011 0.000 1.347 207 D CA 0.183 54.195 54.000 0.021 0.000 0.800 207 D CB 0.147 40.962 40.800 0.026 0.000 1.111 207 D HN 0.203 nan 8.370 nan 0.000 0.508 208 G N 0.878 109.697 108.800 0.032 0.000 2.187 208 G HA2 -0.326 3.634 3.960 0.000 0.000 0.261 208 G HA3 -0.326 3.634 3.960 0.000 0.000 0.261 208 G C 0.145 175.001 174.900 -0.073 0.000 1.000 208 G CA 0.413 45.526 45.100 0.023 0.000 0.718 208 G HN 0.497 nan 8.290 nan 0.000 0.519 209 I N 0.648 121.152 120.570 -0.111 0.000 2.416 209 I HA 0.263 4.433 4.170 0.000 0.000 0.288 209 I C 0.752 176.850 176.117 -0.033 0.000 1.051 209 I CA -0.601 60.607 61.300 -0.153 0.000 1.375 209 I CB 1.411 39.307 38.000 -0.173 0.000 1.407 209 I HN -0.128 nan 8.210 nan 0.000 0.516 210 V N 8.090 128.099 119.914 0.159 0.000 2.385 210 V HA 0.337 4.457 4.120 0.000 0.000 0.269 210 V C 0.223 176.203 176.094 -0.190 0.000 1.043 210 V CA -0.284 61.977 62.300 -0.066 0.000 0.906 210 V CB 0.700 32.475 31.823 -0.081 0.000 0.995 210 V HN 0.468 nan 8.190 nan 0.000 0.467 211 L N 5.466 126.406 121.223 -0.470 0.000 2.333 211 L HA 0.642 4.982 4.340 0.000 0.000 0.269 211 L C -0.497 176.099 176.870 -0.455 0.000 1.010 211 L CA -0.763 53.789 54.840 -0.479 0.000 0.818 211 L CB 2.542 44.242 42.059 -0.599 0.000 1.306 211 L HN 0.421 nan 8.230 nan 0.000 0.430 212 I N 1.497 121.926 120.570 -0.235 0.000 2.307 212 I HA 0.101 4.271 4.170 0.000 0.000 0.289 212 I C -0.168 175.927 176.117 -0.036 0.000 1.021 212 I CA -0.408 60.827 61.300 -0.108 0.000 1.224 212 I CB 1.182 39.146 38.000 -0.059 0.000 1.376 212 I HN 0.531 nan 8.210 nan 0.000 0.470 213 D N 6.867 127.305 120.400 0.063 0.000 2.368 213 D HA -0.055 4.585 4.640 0.000 0.000 0.268 213 D C 1.074 177.413 176.300 0.065 0.000 1.298 213 D CA 0.271 54.354 54.000 0.139 0.000 0.938 213 D CB 1.028 41.967 40.800 0.232 0.000 1.101 213 D HN 0.407 nan 8.370 nan 0.000 0.509 214 Q N 2.785 122.614 119.800 0.048 0.000 2.291 214 Q HA -0.125 4.215 4.340 0.000 0.000 0.206 214 Q C 0.856 176.862 176.000 0.011 0.000 0.976 214 Q CA 0.943 56.758 55.803 0.020 0.000 0.875 214 Q CB 0.149 28.899 28.738 0.020 0.000 0.927 214 Q HN 0.583 nan 8.270 nan 0.000 0.450 215 D N 0.142 120.558 120.400 0.027 0.000 2.106 215 D HA -0.070 4.570 4.640 0.000 0.000 0.203 215 D C 1.654 177.957 176.300 0.006 0.000 0.977 215 D CA 0.848 54.857 54.000 0.015 0.000 0.844 215 D CB 0.217 41.032 40.800 0.026 0.000 1.002 215 D HN -0.033 nan 8.370 nan 0.000 0.461 216 K N 0.364 120.778 120.400 0.024 0.000 2.211 216 K HA -0.015 4.305 4.320 0.000 0.000 0.203 216 K C 0.828 177.427 176.600 -0.002 0.000 1.050 216 K CA -0.059 56.241 56.287 0.022 0.000 0.945 216 K CB -0.983 31.547 32.500 0.050 0.000 0.732 216 K HN 0.223 nan 8.250 nan 0.000 0.451 217 C N 2.791 122.087 119.300 -0.007 0.000 2.611 217 C HA 0.058 4.519 4.460 0.000 0.000 0.416 217 C C 1.428 176.328 174.990 -0.149 0.000 1.366 217 C CA -0.251 58.740 59.018 -0.046 0.000 1.761 217 C CB -0.168 27.559 27.740 -0.021 0.000 2.619 217 C HN 0.324 nan 8.230 nan 0.000 0.606 218 R N 3.124 123.428 120.500 -0.325 0.000 2.397 218 R HA 0.207 4.547 4.340 0.000 0.000 0.241 218 R C 1.513 177.398 176.300 -0.692 0.000 0.914 218 R CA 0.797 56.523 56.100 -0.623 0.000 1.071 218 R CB -0.127 29.529 30.300 -1.074 0.000 1.116 218 R HN 1.293 nan 8.270 nan 0.000 0.524 219 G N 0.988 109.576 108.800 -0.353 0.000 2.212 219 G HA2 -0.235 3.725 3.960 0.000 0.000 0.255 219 G HA3 -0.235 3.725 3.960 0.000 0.000 0.255 219 G C 0.355 175.261 174.900 0.009 0.000 1.062 219 G CA 0.214 45.292 45.100 -0.036 0.000 0.815 219 G HN 0.509 nan 8.290 nan 0.000 0.497 220 W N -0.031 121.328 121.300 0.097 0.000 2.937 220 W HA 0.188 4.848 4.660 0.000 0.000 0.245 220 W C 1.796 178.309 176.519 -0.010 0.000 1.306 220 W CA -0.307 57.057 57.345 0.032 0.000 1.470 220 W CB 0.161 29.628 29.460 0.011 0.000 1.132 220 W HN 0.654 nan 8.180 nan 0.000 0.675 221 R N -0.515 120.104 120.500 0.198 0.000 3.266 221 R HA -0.279 4.061 4.340 0.000 0.000 0.245 221 R C 0.350 176.681 176.300 0.051 0.000 0.941 221 R CA 1.309 57.445 56.100 0.059 0.000 0.638 221 R CB -2.446 27.710 30.300 -0.240 0.000 1.019 221 R HN 0.181 nan 8.270 nan 0.000 0.462 222 M N -0.730 118.926 119.600 0.093 0.000 2.657 222 M HA 0.079 4.559 4.480 0.000 0.000 0.262 222 M C 2.482 178.795 176.300 0.022 0.000 1.213 222 M CA 1.087 56.412 55.300 0.042 0.000 1.182 222 M CB -1.128 31.489 32.600 0.029 0.000 1.303 222 M HN 0.606 nan 8.290 nan 0.000 0.501 223 C N 0.834 120.157 119.300 0.039 0.000 2.391 223 C HA -0.158 4.302 4.460 0.000 0.000 0.276 223 C C 2.571 177.552 174.990 -0.014 0.000 1.217 223 C CA 0.463 59.484 59.018 0.006 0.000 1.766 223 C CB -1.731 26.025 27.740 0.027 0.000 2.046 223 C HN 0.499 nan 8.230 nan 0.000 0.475 224 I N 1.620 122.198 120.570 0.014 0.000 2.194 224 I HA -0.237 3.933 4.170 0.000 0.000 0.246 224 I C 2.865 178.965 176.117 -0.028 0.000 1.093 224 I CA 2.311 63.610 61.300 -0.001 0.000 1.355 224 I CB -0.892 37.142 38.000 0.057 0.000 1.046 224 I HN 0.458 nan 8.210 nan 0.000 0.413 225 T N 0.237 114.788 114.554 -0.006 0.000 2.812 225 T HA -0.045 4.305 4.350 0.000 0.000 0.264 225 T C 1.947 176.606 174.700 -0.068 0.000 1.042 225 T CA 1.278 63.377 62.100 -0.002 0.000 1.140 225 T CB -0.586 68.319 68.868 0.062 0.000 0.870 225 T HN 0.571 nan 8.240 nan 0.000 0.445 226 G N 0.518 109.265 108.800 -0.087 0.000 2.469 226 G HA2 -0.233 3.727 3.960 0.000 0.000 0.219 226 G HA3 -0.233 3.727 3.960 0.000 0.000 0.219 226 G C 1.016 175.819 174.900 -0.161 0.000 1.150 226 G CA 0.735 45.741 45.100 -0.157 0.000 0.763 226 G HN 0.601 nan 8.290 nan 0.000 0.561 227 C N 3.363 122.599 119.300 -0.106 0.000 2.657 227 C HA 0.350 4.810 4.460 0.000 0.000 0.404 227 C C 0.037 174.962 174.990 -0.107 0.000 1.369 227 C CA -1.373 57.609 59.018 -0.060 0.000 1.665 227 C CB 0.787 28.500 27.740 -0.044 0.000 2.453 227 C HN 0.327 nan 8.230 nan 0.000 0.599 228 P HA -0.066 nan 4.420 nan 0.000 0.233 228 P C 0.296 177.418 177.300 -0.296 0.000 1.167 228 P CA 1.387 64.206 63.100 -0.468 0.000 0.770 228 P CB -0.061 31.066 31.700 -0.955 0.000 0.837 229 Y N -0.254 120.063 120.300 0.028 0.000 2.457 229 Y HA 0.226 4.776 4.550 0.000 0.000 0.263 229 Y C 1.029 176.735 175.900 -0.323 0.000 1.164 229 Y CA -0.303 57.767 58.100 -0.050 0.000 1.274 229 Y CB -0.136 38.299 38.460 -0.043 0.000 1.097 229 Y HN -0.241 nan 8.280 nan 0.000 0.523 230 K N 0.767 121.102 120.400 -0.109 0.000 3.156 230 K HA -0.229 4.091 4.320 0.000 0.000 0.266 230 K C 0.242 176.630 176.600 -0.354 0.000 0.966 230 K CA 0.394 56.538 56.287 -0.238 0.000 0.719 230 K CB -0.984 31.353 32.500 -0.272 0.000 1.333 230 K HN 0.318 nan 8.250 nan 0.000 0.468 231 K N -0.117 120.110 120.400 -0.288 0.000 2.372 231 K HA 0.274 4.594 4.320 0.000 0.000 0.200 231 K C 0.774 177.087 176.600 -0.479 0.000 1.022 231 K CA 0.016 56.104 56.287 -0.331 0.000 1.125 231 K CB 0.473 32.898 32.500 -0.126 0.000 0.855 231 K HN 0.318 nan 8.250 nan 0.000 0.524 232 I N 1.415 121.695 120.570 -0.482 0.000 2.354 232 I HA 0.195 4.365 4.170 0.000 0.000 0.292 232 I C -0.816 175.066 176.117 -0.391 0.000 0.989 232 I CA -0.941 60.174 61.300 -0.307 0.000 1.188 232 I CB 0.871 38.793 38.000 -0.129 0.000 1.342 232 I HN -0.089 nan 8.210 nan 0.000 0.457 233 Y N 5.524 125.895 120.300 0.119 0.000 2.364 233 Y HA 0.339 4.889 4.550 0.000 0.000 0.340 233 Y C -0.146 175.886 175.900 0.219 0.000 0.975 233 Y CA -0.809 57.368 58.100 0.128 0.000 1.089 233 Y CB 1.361 39.800 38.460 -0.035 0.000 1.192 233 Y HN 0.358 nan 8.280 nan 0.000 0.454 234 F N 4.448 124.577 119.950 0.297 0.000 2.456 234 F HA 0.184 4.711 4.527 0.000 0.000 0.358 234 F C 0.410 176.389 175.800 0.298 0.000 1.095 234 F CA -0.624 57.526 58.000 0.251 0.000 1.216 234 F CB 0.470 39.615 39.000 0.242 0.000 1.125 234 F HN 0.492 nan 8.300 nan 0.000 0.549 235 N N 7.943 126.413 118.700 -0.384 0.000 2.482 235 N HA -0.043 4.697 4.740 0.000 0.000 0.242 235 N C 1.161 176.293 175.510 -0.630 0.000 1.100 235 N CA -0.377 52.443 53.050 -0.383 0.000 0.946 235 N CB 0.154 38.417 38.487 -0.374 0.000 1.227 235 N HN 0.868 nan 8.380 nan 0.000 0.508 236 W N 3.803 124.991 121.300 -0.187 0.000 2.424 236 W HA -0.116 4.544 4.660 0.000 0.000 0.264 236 W C 0.978 177.442 176.519 -0.091 0.000 1.229 236 W CA 0.186 57.490 57.345 -0.068 0.000 1.208 236 W CB -0.240 29.269 29.460 0.081 0.000 1.127 236 W HN 0.469 nan 8.180 nan 0.000 0.588 237 K N 1.645 121.717 120.400 -0.547 0.000 2.141 237 K HA -0.101 4.219 4.320 0.000 0.000 0.202 237 K C 2.490 178.929 176.600 -0.268 0.000 1.045 237 K CA 1.585 57.609 56.287 -0.439 0.000 0.971 237 K CB -0.359 31.651 32.500 -0.816 0.000 0.795 237 K HN 0.024 nan 8.250 nan 0.000 0.459 238 S N -0.805 114.693 115.700 -0.337 0.000 2.489 238 S HA 0.091 4.561 4.470 0.000 0.000 0.228 238 S C 1.417 175.885 174.600 -0.220 0.000 0.995 238 S CA 0.743 58.799 58.200 -0.239 0.000 0.934 238 S CB 0.064 63.125 63.200 -0.232 0.000 0.771 238 S HN 0.578 nan 8.310 nan 0.000 0.522 239 G N 0.858 109.454 108.800 -0.340 0.000 2.184 239 G HA2 -0.252 3.708 3.960 0.000 0.000 0.264 239 G HA3 -0.252 3.708 3.960 0.000 0.000 0.264 239 G C -0.021 174.732 174.900 -0.244 0.000 0.975 239 G CA 0.574 45.540 45.100 -0.223 0.000 0.642 239 G HN 0.630 nan 8.290 nan 0.000 0.536 240 K N -0.066 120.107 120.400 -0.378 0.000 2.306 240 K HA 0.687 5.007 4.320 0.000 0.000 0.236 240 K C -0.291 176.204 176.600 -0.176 0.000 1.013 240 K CA -0.629 55.560 56.287 -0.164 0.000 0.857 240 K CB 1.730 34.164 32.500 -0.109 0.000 1.214 240 K HN 0.073 nan 8.250 nan 0.000 0.449 241 S N 0.925 116.652 115.700 0.045 0.000 2.578 241 S HA 0.291 4.761 4.470 0.000 0.000 0.283 241 S C -0.745 173.887 174.600 0.053 0.000 1.195 241 S CA -0.719 57.548 58.200 0.112 0.000 1.050 241 S CB 1.020 64.334 63.200 0.189 0.000 1.012 241 S HN 0.392 nan 8.310 nan 0.000 0.511 242 E N 0.914 121.174 120.200 0.099 0.000 2.369 242 E HA 0.583 4.933 4.350 0.000 0.000 0.270 242 E C -1.038 175.594 176.600 0.054 0.000 0.909 242 E CA -0.957 55.505 56.400 0.102 0.000 0.775 242 E CB 2.208 32.044 29.700 0.227 0.000 1.270 242 E HN 0.637 nan 8.360 nan 0.000 0.445 243 K N -0.955 119.276 120.400 -0.281 0.000 2.571 243 K HA 0.425 4.745 4.320 0.000 0.000 0.289 243 K C -0.681 175.121 176.600 -1.329 0.000 1.028 243 K CA -0.922 54.963 56.287 -0.669 0.000 0.895 243 K CB 1.158 33.449 32.500 -0.347 0.000 1.534 243 K HN 0.599 nan 8.250 nan 0.000 0.421 244 C N 2.602 121.202 119.300 -1.167 0.000 2.538 244 C HA 0.153 4.613 4.460 0.000 0.000 0.408 244 C C 1.471 176.278 174.990 -0.306 0.000 1.421 244 C CA -0.381 58.201 59.018 -0.726 0.000 1.642 244 C CB -1.177 26.476 27.740 -0.146 0.000 2.553 244 C HN 0.741 nan 8.230 nan 0.000 0.604 245 I N 4.095 124.514 120.570 -0.251 0.000 3.877 245 I HA 0.333 4.503 4.170 0.000 0.000 0.332 245 I C 0.604 176.785 176.117 0.107 0.000 1.525 245 I CA -0.688 60.594 61.300 -0.031 0.000 1.146 245 I CB -1.752 36.199 38.000 -0.082 0.000 1.137 245 I HN 0.781 nan 8.210 nan 0.000 0.424 246 F N 2.053 121.933 119.950 -0.117 0.000 3.082 246 F HA -0.333 4.194 4.527 0.000 0.000 0.272 246 F C 1.202 176.916 175.800 -0.143 0.000 0.936 246 F CA 0.581 58.457 58.000 -0.206 0.000 0.920 246 F CB -1.840 36.831 39.000 -0.548 0.000 0.901 246 F HN 0.526 nan 8.300 nan 0.000 0.695 247 C N -0.193 118.981 119.300 -0.210 0.000 3.886 247 C HA -0.307 4.153 4.460 0.000 0.000 0.295 247 C C 2.073 176.991 174.990 -0.119 0.000 1.411 247 C CA 0.995 59.892 59.018 -0.202 0.000 2.059 247 C CB -3.059 24.617 27.740 -0.108 0.000 1.329 247 C HN 0.831 nan 8.230 nan 0.000 0.670 248 Y N -0.124 120.127 120.300 -0.080 0.000 2.256 248 Y HA -0.057 4.493 4.550 0.000 0.000 0.288 248 Y C -0.289 175.617 175.900 0.011 0.000 1.155 248 Y CA 1.663 59.754 58.100 -0.016 0.000 1.203 248 Y CB -1.917 36.529 38.460 -0.023 0.000 0.980 248 Y HN 0.351 nan 8.280 nan 0.000 0.530 249 P HA -0.129 nan 4.420 nan 0.000 0.219 249 P C 1.104 178.400 177.300 -0.006 0.000 1.146 249 P CA 2.065 65.097 63.100 -0.113 0.000 0.808 249 P CB 0.016 31.633 31.700 -0.140 0.000 0.779 250 R N -1.207 119.286 120.500 -0.011 0.000 2.064 250 R HA 0.098 4.438 4.340 0.000 0.000 0.221 250 R C 2.164 178.462 176.300 -0.003 0.000 1.136 250 R CA 0.718 56.812 56.100 -0.011 0.000 0.980 250 R CB -0.849 29.432 30.300 -0.031 0.000 0.876 250 R HN 0.097 nan 8.270 nan 0.000 0.437 251 I N 2.053 122.628 120.570 0.008 0.000 2.315 251 I HA -0.258 3.912 4.170 0.000 0.000 0.251 251 I C 1.777 177.927 176.117 0.055 0.000 1.125 251 I CA 1.594 62.916 61.300 0.037 0.000 1.392 251 I CB -0.873 37.193 38.000 0.109 0.000 1.065 251 I HN 0.283 nan 8.210 nan 0.000 0.424 252 E N 0.371 120.617 120.200 0.076 0.000 2.265 252 E HA -0.138 4.213 4.350 0.000 0.000 0.196 252 E C 1.795 178.405 176.600 0.018 0.000 0.996 252 E CA 1.135 57.577 56.400 0.070 0.000 0.832 252 E CB 0.001 29.767 29.700 0.111 0.000 0.756 252 E HN 0.510 nan 8.360 nan 0.000 0.491 253 A N -0.782 122.041 122.820 0.005 0.000 2.431 253 A HA 0.439 4.759 4.320 0.000 0.000 0.239 253 A C 1.385 178.956 177.584 -0.021 0.000 1.230 253 A CA 0.498 52.523 52.037 -0.020 0.000 0.928 253 A CB 0.506 19.499 19.000 -0.012 0.000 1.006 253 A HN 0.250 nan 8.150 nan 0.000 0.520 254 G N -1.072 107.723 108.800 -0.008 0.000 2.163 254 G HA2 -0.179 3.781 3.960 0.000 0.000 0.213 254 G HA3 -0.179 3.781 3.960 0.000 0.000 0.213 254 G C 0.037 174.937 174.900 0.000 0.000 0.991 254 G CA 0.196 45.296 45.100 0.001 0.000 0.653 254 G HN 0.480 nan 8.290 nan 0.000 0.518 255 Q N 0.576 120.365 119.800 -0.019 0.000 2.260 255 Q HA 0.606 4.946 4.340 0.000 0.000 0.238 255 Q C -2.073 173.845 176.000 -0.136 0.000 0.948 255 Q CA -1.536 54.237 55.803 -0.050 0.000 0.895 255 Q CB 0.975 29.687 28.738 -0.044 0.000 1.218 255 Q HN 0.268 nan 8.270 nan 0.000 0.470 256 P HA 0.107 nan 4.420 nan 0.000 0.274 256 P C -0.813 176.263 177.300 -0.375 0.000 1.256 256 P CA -0.432 62.373 63.100 -0.492 0.000 0.795 256 P CB 0.434 31.499 31.700 -1.058 0.000 1.038 257 T N -2.665 111.629 114.554 -0.433 0.000 2.828 257 T HA 0.113 4.463 4.350 0.000 0.000 0.290 257 T C 1.324 175.877 174.700 -0.244 0.000 1.019 257 T CA -0.511 61.376 62.100 -0.356 0.000 1.031 257 T CB -0.071 68.476 68.868 -0.534 0.000 1.001 257 T HN 0.021 nan 8.240 nan 0.000 0.531 258 V N 1.049 120.901 119.914 -0.104 0.000 2.287 258 V HA -0.216 3.904 4.120 0.000 0.000 0.248 258 V C 3.122 179.178 176.094 -0.064 0.000 1.053 258 V CA 2.241 64.505 62.300 -0.060 0.000 1.027 258 V CB -1.309 30.525 31.823 0.018 0.000 0.646 258 V HN 1.195 nan 8.190 nan 0.000 0.447 259 C N -1.270 118.006 119.300 -0.040 0.000 2.437 259 C HA -0.007 4.453 4.460 0.000 0.000 0.283 259 C C 2.759 177.722 174.990 -0.045 0.000 1.424 259 C CA 0.478 59.489 59.018 -0.013 0.000 1.782 259 C CB -1.358 26.402 27.740 0.033 0.000 1.833 259 C HN 0.468 nan 8.230 nan 0.000 0.532 260 S N 0.827 116.440 115.700 -0.145 0.000 2.387 260 S HA -0.083 4.387 4.470 0.000 0.000 0.221 260 S C 1.929 176.426 174.600 -0.173 0.000 1.041 260 S CA 1.204 59.306 58.200 -0.163 0.000 0.959 260 S CB -0.397 62.586 63.200 -0.362 0.000 0.843 260 S HN 0.819 nan 8.310 nan 0.000 0.488 261 E N 0.992 120.986 120.200 -0.344 0.000 2.208 261 E HA -0.106 4.244 4.350 0.000 0.000 0.193 261 E C 1.482 178.106 176.600 0.039 0.000 0.988 261 E CA 1.405 57.699 56.400 -0.175 0.000 0.828 261 E CB 0.034 29.617 29.700 -0.194 0.000 0.763 261 E HN 0.606 nan 8.360 nan 0.000 0.478 262 T N -1.819 112.736 114.554 0.001 0.000 3.107 262 T HA 0.063 4.413 4.350 0.000 0.000 0.249 262 T C 0.830 175.557 174.700 0.045 0.000 1.096 262 T CA -0.228 61.888 62.100 0.026 0.000 1.012 262 T CB -0.524 68.347 68.868 0.005 0.000 0.977 262 T HN 0.153 nan 8.240 nan 0.000 0.527 263 C N 2.915 122.253 119.300 0.063 0.000 2.667 263 C HA 0.326 4.786 4.460 0.000 0.000 0.392 263 C C 2.081 177.106 174.990 0.059 0.000 1.332 263 C CA -0.574 58.481 59.018 0.061 0.000 1.594 263 C CB -1.579 26.203 27.740 0.071 0.000 2.345 263 C HN 0.495 nan 8.230 nan 0.000 0.594 264 V N 6.382 126.320 119.914 0.041 0.000 2.407 264 V HA -0.059 4.061 4.120 0.000 0.000 0.248 264 V C 2.492 178.605 176.094 0.031 0.000 1.055 264 V CA 2.415 64.735 62.300 0.034 0.000 1.049 264 V CB -1.086 30.752 31.823 0.024 0.000 0.662 264 V HN 1.049 nan 8.190 nan 0.000 0.455 265 G N -0.580 108.239 108.800 0.032 0.000 2.534 265 G HA2 -0.140 3.820 3.960 0.000 0.000 0.217 265 G HA3 -0.140 3.820 3.960 0.000 0.000 0.217 265 G C 0.827 175.745 174.900 0.030 0.000 1.128 265 G CA 0.128 45.249 45.100 0.036 0.000 0.784 265 G HN 0.562 nan 8.290 nan 0.000 0.542 266 R N -0.766 119.743 120.500 0.016 0.000 3.261 266 R HA -0.184 4.156 4.340 0.000 0.000 0.257 266 R C 1.057 177.323 176.300 -0.057 0.000 1.014 266 R CA 0.842 56.916 56.100 -0.043 0.000 0.681 266 R CB -2.504 27.766 30.300 -0.049 0.000 1.155 266 R HN 0.673 nan 8.270 nan 0.000 0.424 267 I N -3.076 117.491 120.570 -0.005 0.000 4.181 267 I HA 0.142 4.312 4.170 0.000 0.000 0.331 267 I C 0.381 176.552 176.117 0.091 0.000 1.312 267 I CA -0.079 61.275 61.300 0.090 0.000 1.146 267 I CB 0.346 38.427 38.000 0.135 0.000 1.074 267 I HN 0.050 nan 8.210 nan 0.000 0.402 268 R N 1.466 121.953 120.500 -0.022 0.000 2.297 268 R HA 0.462 4.802 4.340 0.000 0.000 0.308 268 R C -1.704 174.525 176.300 -0.119 0.000 1.029 268 R CA -0.392 55.737 56.100 0.049 0.000 0.929 268 R CB 0.920 31.284 30.300 0.106 0.000 1.046 268 R HN 0.169 nan 8.270 nan 0.000 0.461 269 Y N 2.452 122.825 120.300 0.122 0.000 2.376 269 Y HA 0.384 4.934 4.550 0.000 0.000 0.340 269 Y C -0.054 175.936 175.900 0.150 0.000 0.965 269 Y CA -0.815 57.351 58.100 0.110 0.000 1.078 269 Y CB 1.778 40.280 38.460 0.069 0.000 1.193 269 Y HN 0.267 nan 8.280 nan 0.000 0.452 270 L N 3.390 124.806 121.223 0.322 0.000 2.325 270 L HA 0.883 5.223 4.340 0.000 0.000 0.281 270 L C 0.076 177.053 176.870 0.179 0.000 1.004 270 L CA -0.559 54.426 54.840 0.241 0.000 0.823 270 L CB 1.768 43.957 42.059 0.217 0.000 1.236 270 L HN 0.843 nan 8.230 nan 0.000 0.415 271 G N 2.106 110.970 108.800 0.107 0.000 2.742 271 G HA2 0.508 4.468 3.960 0.000 0.000 0.296 271 G HA3 0.508 4.468 3.960 0.000 0.000 0.296 271 G C -1.200 173.691 174.900 -0.014 0.000 1.436 271 G CA -0.545 44.584 45.100 0.049 0.000 0.928 271 G HN 0.206 nan 8.290 nan 0.000 0.520 272 V N 1.301 121.201 119.914 -0.024 0.000 2.843 272 V HA 0.330 4.450 4.120 0.000 0.000 0.305 272 V C 0.298 176.321 176.094 -0.119 0.000 1.065 272 V CA 0.190 62.455 62.300 -0.057 0.000 1.116 272 V CB 1.044 32.841 31.823 -0.043 0.000 0.968 272 V HN 0.537 nan 8.190 nan 0.000 0.487 273 L N 5.226 126.361 121.223 -0.147 0.000 2.438 273 L HA 0.533 4.873 4.340 0.000 0.000 0.270 273 L C -0.827 175.993 176.870 -0.084 0.000 0.972 273 L CA -0.473 54.226 54.840 -0.235 0.000 0.831 273 L CB 1.967 43.691 42.059 -0.557 0.000 1.273 273 L HN 0.432 nan 8.230 nan 0.000 0.405 274 L N 4.016 125.206 121.223 -0.054 0.000 2.289 274 L HA 0.509 4.849 4.340 0.000 0.000 0.285 274 L C -0.848 176.106 176.870 0.141 0.000 1.049 274 L CA -0.681 54.151 54.840 -0.013 0.000 0.804 274 L CB 1.051 43.070 42.059 -0.067 0.000 1.195 274 L HN 0.482 nan 8.230 nan 0.000 0.428 275 Y N -0.357 119.977 120.300 0.058 0.000 2.576 275 Y HA 0.534 5.085 4.550 0.000 0.000 0.346 275 Y C -0.910 175.032 175.900 0.071 0.000 1.018 275 Y CA -1.611 56.572 58.100 0.138 0.000 1.050 275 Y CB 1.263 39.852 38.460 0.215 0.000 1.280 275 Y HN 0.403 nan 8.280 nan 0.000 0.474 276 D N 1.780 122.306 120.400 0.209 0.000 2.456 276 D HA 0.372 5.012 4.640 0.000 0.000 0.219 276 D C 0.897 177.304 176.300 0.180 0.000 1.126 276 D CA 0.132 54.183 54.000 0.085 0.000 0.890 276 D CB 1.289 42.125 40.800 0.060 0.000 1.025 276 D HN 0.865 nan 8.370 nan 0.000 0.511 277 A N 3.739 126.647 122.820 0.147 0.000 2.032 277 A HA -0.213 4.107 4.320 0.000 0.000 0.221 277 A C 1.729 179.381 177.584 0.113 0.000 1.165 277 A CA 1.298 53.473 52.037 0.229 0.000 0.645 277 A CB -0.153 18.942 19.000 0.159 0.000 0.807 277 A HN 0.511 nan 8.150 nan 0.000 0.453 278 D N -0.642 119.793 120.400 0.058 0.000 2.348 278 D HA 0.102 4.742 4.640 0.000 0.000 0.216 278 D C 1.758 178.072 176.300 0.023 0.000 0.970 278 D CA 1.097 55.115 54.000 0.030 0.000 0.889 278 D CB -0.033 40.774 40.800 0.012 0.000 0.912 278 D HN 0.473 nan 8.370 nan 0.000 0.524 279 A N -0.331 122.510 122.820 0.036 0.000 2.267 279 A HA 0.152 4.472 4.320 0.000 0.000 0.213 279 A C 2.081 179.662 177.584 -0.004 0.000 1.192 279 A CA -0.232 51.812 52.037 0.012 0.000 0.851 279 A CB -0.114 18.894 19.000 0.014 0.000 0.881 279 A HN 0.104 nan 8.150 nan 0.000 0.494 280 I N -0.132 120.447 120.570 0.016 0.000 2.087 280 I HA -0.305 3.865 4.170 0.000 0.000 0.240 280 I C 2.648 178.717 176.117 -0.081 0.000 1.054 280 I CA 1.941 63.227 61.300 -0.022 0.000 1.311 280 I CB -0.124 37.879 38.000 0.004 0.000 1.024 280 I HN 0.406 nan 8.210 nan 0.000 0.402 281 E N 1.143 121.294 120.200 -0.083 0.000 2.072 281 E HA -0.249 4.101 4.350 0.000 0.000 0.191 281 E C 2.288 178.823 176.600 -0.108 0.000 0.985 281 E CA 1.249 57.572 56.400 -0.128 0.000 0.801 281 E CB -0.114 29.527 29.700 -0.097 0.000 0.750 281 E HN 0.357 nan 8.360 nan 0.000 0.452 282 R N 0.007 120.464 120.500 -0.070 0.000 2.073 282 R HA -0.126 4.214 4.340 0.000 0.000 0.234 282 R C 2.282 178.542 176.300 -0.067 0.000 1.134 282 R CA 1.499 57.564 56.100 -0.059 0.000 0.952 282 R CB -0.241 30.035 30.300 -0.041 0.000 0.850 282 R HN 0.149 nan 8.270 nan 0.000 0.433 283 A N 0.510 123.287 122.820 -0.072 0.000 1.898 283 A HA -0.016 4.304 4.320 0.000 0.000 0.216 283 A C 2.246 179.778 177.584 -0.087 0.000 1.181 283 A CA 1.460 53.451 52.037 -0.077 0.000 0.620 283 A CB -0.629 18.321 19.000 -0.083 0.000 0.819 283 A HN 0.507 nan 8.150 nan 0.000 0.442 284 A N 0.059 122.807 122.820 -0.119 0.000 2.168 284 A HA 0.091 4.412 4.320 0.000 0.000 0.215 284 A C 1.999 179.496 177.584 -0.144 0.000 1.152 284 A CA 1.643 53.589 52.037 -0.151 0.000 0.716 284 A CB -0.575 18.264 19.000 -0.268 0.000 0.794 284 A HN 0.958 nan 8.150 nan 0.000 0.465 285 S N -1.645 113.983 115.700 -0.120 0.000 2.568 285 S HA 0.160 4.630 4.470 0.000 0.000 0.232 285 S C 0.585 175.155 174.600 -0.050 0.000 0.975 285 S CA 0.297 58.445 58.200 -0.086 0.000 0.949 285 S CB -0.733 62.414 63.200 -0.088 0.000 0.829 285 S HN 0.283 nan 8.310 nan 0.000 0.479 286 T N 2.068 116.594 114.554 -0.046 0.000 2.928 286 T HA 0.071 4.421 4.350 0.000 0.000 0.305 286 T C 1.158 175.847 174.700 -0.019 0.000 1.035 286 T CA 0.284 62.365 62.100 -0.032 0.000 1.145 286 T CB 0.663 69.511 68.868 -0.033 0.000 0.963 286 T HN 0.619 nan 8.240 nan 0.000 0.545 287 E N 3.887 124.078 120.200 -0.014 0.000 2.048 287 E HA -0.235 4.115 4.350 0.000 0.000 0.202 287 E C 0.807 177.406 176.600 -0.002 0.000 1.021 287 E CA 1.100 57.496 56.400 -0.006 0.000 0.825 287 E CB 0.010 29.707 29.700 -0.006 0.000 0.756 287 E HN 0.639 nan 8.360 nan 0.000 0.454 288 N N 0.555 119.253 118.700 -0.004 0.000 2.444 288 N HA -0.054 4.686 4.740 0.000 0.000 0.271 288 N C 0.314 175.825 175.510 0.002 0.000 1.069 288 N CA 0.213 53.262 53.050 -0.000 0.000 0.965 288 N CB 1.148 39.634 38.487 -0.002 0.000 1.092 288 N HN 0.322 nan 8.380 nan 0.000 0.476 289 E N 2.757 122.961 120.200 0.006 0.000 2.338 289 E HA -0.133 4.217 4.350 0.000 0.000 0.197 289 E C 0.461 177.064 176.600 0.004 0.000 1.007 289 E CA 0.983 57.388 56.400 0.008 0.000 0.849 289 E CB 0.010 29.718 29.700 0.013 0.000 0.774 289 E HN 0.518 nan 8.360 nan 0.000 0.506 290 K N 0.351 120.753 120.400 0.003 0.000 2.525 290 K HA -0.017 4.303 4.320 0.000 0.000 0.192 290 K C 0.438 177.056 176.600 0.030 0.000 1.029 290 K CA 0.544 56.836 56.287 0.008 0.000 1.029 290 K CB 0.315 32.816 32.500 0.002 0.000 0.814 290 K HN 0.120 nan 8.250 nan 0.000 0.503 291 D N 0.234 120.643 120.400 0.016 0.000 2.407 291 D HA 0.057 4.697 4.640 0.000 0.000 0.208 291 D C 1.579 177.876 176.300 -0.004 0.000 1.083 291 D CA 0.166 54.168 54.000 0.004 0.000 0.844 291 D CB 0.311 41.103 40.800 -0.013 0.000 0.967 291 D HN 0.070 nan 8.370 nan 0.000 0.506 292 L N 0.423 121.653 121.223 0.013 0.000 2.042 292 L HA -0.221 4.119 4.340 0.000 0.000 0.210 292 L C 2.430 179.321 176.870 0.034 0.000 1.076 292 L CA 1.148 55.994 54.840 0.010 0.000 0.749 292 L CB -0.524 41.548 42.059 0.021 0.000 0.893 292 L HN 0.089 nan 8.230 nan 0.000 0.432 293 Y N 1.173 121.430 120.300 -0.072 0.000 2.070 293 Y HA -0.369 4.181 4.550 0.000 0.000 0.280 293 Y C 2.718 178.605 175.900 -0.022 0.000 1.148 293 Y CA 2.183 60.231 58.100 -0.087 0.000 1.125 293 Y CB -0.696 37.680 38.460 -0.139 0.000 0.975 293 Y HN 0.127 nan 8.280 nan 0.000 0.492 294 Q N 0.542 120.080 119.800 -0.436 0.000 2.124 294 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 294 Q C 2.204 178.037 176.000 -0.278 0.000 0.977 294 Q CA 1.671 57.176 55.803 -0.498 0.000 0.850 294 Q CB -0.313 28.250 28.738 -0.291 0.000 0.901 294 Q HN 0.271 nan 8.270 nan 0.000 0.429 295 R N 0.117 120.514 120.500 -0.170 0.000 2.105 295 R HA -0.163 4.177 4.340 0.000 0.000 0.239 295 R C 2.104 178.295 176.300 -0.182 0.000 1.135 295 R CA 1.799 57.817 56.100 -0.136 0.000 0.967 295 R CB -0.583 29.663 30.300 -0.089 0.000 0.861 295 R HN 0.602 nan 8.270 nan 0.000 0.442 296 Q N 0.260 119.941 119.800 -0.198 0.000 2.083 296 Q HA -0.019 4.321 4.340 0.000 0.000 0.198 296 Q C 2.165 177.766 176.000 -0.666 0.000 0.969 296 Q CA 0.897 56.502 55.803 -0.330 0.000 0.838 296 Q CB -0.026 28.640 28.738 -0.120 0.000 0.900 296 Q HN 0.265 nan 8.270 nan 0.000 0.436 297 L N 0.967 121.915 121.223 -0.458 0.000 2.127 297 L HA -0.227 4.113 4.340 0.000 0.000 0.211 297 L C 1.699 178.393 176.870 -0.294 0.000 1.089 297 L CA 1.142 55.737 54.840 -0.408 0.000 0.757 297 L CB -0.360 41.554 42.059 -0.242 0.000 0.899 297 L HN 0.288 nan 8.230 nan 0.000 0.434 298 D N -0.804 119.452 120.400 -0.241 0.000 2.264 298 D HA -0.109 4.531 4.640 0.000 0.000 0.208 298 D C 2.179 178.419 176.300 -0.099 0.000 0.966 298 D CA 0.782 54.703 54.000 -0.132 0.000 0.864 298 D CB 0.142 40.874 40.800 -0.113 0.000 0.933 298 D HN 0.121 nan 8.370 nan 0.000 0.499 299 V N 0.339 120.141 119.914 -0.186 0.000 2.951 299 V HA -0.016 4.104 4.120 0.000 0.000 0.255 299 V C 0.933 177.095 176.094 0.113 0.000 1.088 299 V CA 0.384 62.641 62.300 -0.072 0.000 1.109 299 V CB -0.287 31.462 31.823 -0.124 0.000 0.724 299 V HN 0.067 nan 8.190 nan 0.000 0.471 300 F N -0.141 119.833 119.950 0.040 0.000 2.410 300 F HA 0.432 4.959 4.527 0.000 0.000 0.334 300 F C 0.115 175.959 175.800 0.074 0.000 1.134 300 F CA -0.579 57.458 58.000 0.061 0.000 1.227 300 F CB 0.653 39.653 39.000 -0.000 0.000 1.194 300 F HN -0.066 nan 8.300 nan 0.000 0.571 301 L N 1.092 122.490 121.223 0.291 0.000 2.354 301 L HA 0.297 4.637 4.340 0.000 0.000 0.269 301 L C -0.777 176.159 176.870 0.110 0.000 1.005 301 L CA -1.089 53.844 54.840 0.155 0.000 0.819 301 L CB 1.753 43.853 42.059 0.068 0.000 1.311 301 L HN 0.452 nan 8.230 nan 0.000 0.423 302 D N 3.790 124.230 120.400 0.065 0.000 2.346 302 D HA 0.087 4.727 4.640 0.000 0.000 0.260 302 D C -1.450 174.750 176.300 -0.167 0.000 1.252 302 D CA -1.628 52.345 54.000 -0.046 0.000 0.895 302 D CB 1.114 41.926 40.800 0.021 0.000 1.097 302 D HN 0.218 nan 8.370 nan 0.000 0.489 303 P HA -0.090 nan 4.420 nan 0.000 0.226 303 P C 0.073 177.258 177.300 -0.190 0.000 1.153 303 P CA 0.825 63.762 63.100 -0.271 0.000 0.777 303 P CB 0.298 31.772 31.700 -0.378 0.000 0.794 304 N N -0.695 117.898 118.700 -0.178 0.000 2.299 304 N HA -0.009 4.731 4.740 0.000 0.000 0.187 304 N C 0.423 175.890 175.510 -0.072 0.000 1.099 304 N CA -0.087 52.897 53.050 -0.111 0.000 0.867 304 N CB -0.171 38.257 38.487 -0.097 0.000 0.974 304 N HN 0.025 nan 8.380 nan 0.000 0.477 305 D N 1.741 122.099 120.400 -0.069 0.000 2.358 305 D HA 0.030 4.670 4.640 0.000 0.000 0.258 305 D C -1.416 174.858 176.300 -0.043 0.000 1.223 305 D CA -2.150 51.824 54.000 -0.043 0.000 0.886 305 D CB 1.169 41.950 40.800 -0.032 0.000 1.120 305 D HN 0.114 nan 8.370 nan 0.000 0.482 306 P HA -0.183 nan 4.420 nan 0.000 0.221 306 P C 1.189 178.470 177.300 -0.031 0.000 1.145 306 P CA 0.910 63.990 63.100 -0.033 0.000 0.795 306 P CB 0.408 32.093 31.700 -0.025 0.000 0.775 307 K N 0.325 120.709 120.400 -0.028 0.000 2.057 307 K HA -0.064 4.256 4.320 0.000 0.000 0.206 307 K C 1.929 178.511 176.600 -0.031 0.000 1.050 307 K CA 1.109 57.381 56.287 -0.025 0.000 0.935 307 K CB -0.332 32.157 32.500 -0.019 0.000 0.715 307 K HN -0.093 nan 8.250 nan 0.000 0.439 308 V N 1.901 121.794 119.914 -0.035 0.000 2.453 308 V HA -0.227 3.893 4.120 0.000 0.000 0.247 308 V C 2.347 178.409 176.094 -0.053 0.000 1.048 308 V CA 1.057 63.331 62.300 -0.043 0.000 1.049 308 V CB -0.316 31.479 31.823 -0.047 0.000 0.672 308 V HN 0.312 nan 8.190 nan 0.000 0.457 309 I N 0.510 121.047 120.570 -0.054 0.000 2.099 309 I HA -0.262 3.908 4.170 0.000 0.000 0.239 309 I C 2.542 178.629 176.117 -0.050 0.000 1.066 309 I CA 1.897 63.164 61.300 -0.055 0.000 1.324 309 I CB -1.411 36.559 38.000 -0.050 0.000 1.037 309 I HN 0.445 nan 8.210 nan 0.000 0.401 310 E N 0.148 120.323 120.200 -0.042 0.000 2.118 310 E HA -0.297 4.053 4.350 0.000 0.000 0.195 310 E C 2.124 178.700 176.600 -0.040 0.000 0.992 310 E CA 1.280 57.657 56.400 -0.038 0.000 0.804 310 E CB -0.169 29.512 29.700 -0.031 0.000 0.741 310 E HN 0.423 nan 8.360 nan 0.000 0.458 311 Q N 0.836 120.611 119.800 -0.042 0.000 2.123 311 Q HA -0.080 4.260 4.340 0.000 0.000 0.199 311 Q C 1.952 177.919 176.000 -0.055 0.000 0.966 311 Q CA 1.616 57.393 55.803 -0.044 0.000 0.845 311 Q CB -0.241 28.472 28.738 -0.042 0.000 0.907 311 Q HN 0.239 nan 8.270 nan 0.000 0.439 312 A N 0.128 122.910 122.820 -0.062 0.000 1.858 312 A HA -0.167 4.153 4.320 0.000 0.000 0.216 312 A C 2.008 179.551 177.584 -0.068 0.000 1.190 312 A CA 1.645 53.637 52.037 -0.074 0.000 0.617 312 A CB -0.803 18.150 19.000 -0.078 0.000 0.827 312 A HN 0.424 nan 8.150 nan 0.000 0.443 313 I N 0.126 120.659 120.570 -0.060 0.000 2.163 313 I HA -0.271 3.899 4.170 0.000 0.000 0.243 313 I C 2.411 178.497 176.117 -0.053 0.000 1.085 313 I CA 2.111 63.377 61.300 -0.057 0.000 1.347 313 I CB -0.295 37.675 38.000 -0.049 0.000 1.044 313 I HN 0.404 nan 8.210 nan 0.000 0.408 314 K N 0.277 120.649 120.400 -0.047 0.000 2.147 314 K HA -0.197 4.123 4.320 0.000 0.000 0.205 314 K C 0.849 177.421 176.600 -0.045 0.000 1.049 314 K CA 1.606 57.868 56.287 -0.042 0.000 0.936 314 K CB -0.042 32.436 32.500 -0.037 0.000 0.722 314 K HN 0.265 nan 8.250 nan 0.000 0.446 315 D N -0.646 119.722 120.400 -0.054 0.000 2.319 315 D HA 0.093 4.733 4.640 0.000 0.000 0.230 315 D C 0.702 176.965 176.300 -0.062 0.000 1.094 315 D CA 0.814 54.779 54.000 -0.059 0.000 0.856 315 D CB 0.703 41.460 40.800 -0.071 0.000 0.915 315 D HN 0.518 nan 8.370 nan 0.000 0.517 316 G N 0.692 109.455 108.800 -0.061 0.000 2.176 316 G HA2 -0.245 3.715 3.960 0.000 0.000 0.253 316 G HA3 -0.245 3.715 3.960 0.000 0.000 0.253 316 G C 0.279 175.133 174.900 -0.076 0.000 0.979 316 G CA -0.430 44.632 45.100 -0.064 0.000 0.641 316 G HN 0.251 nan 8.290 nan 0.000 0.530 317 I N 1.895 122.416 120.570 -0.081 0.000 2.517 317 I HA 0.245 4.415 4.170 0.000 0.000 0.285 317 I C -1.593 174.464 176.117 -0.101 0.000 1.106 317 I CA -2.684 58.565 61.300 -0.085 0.000 1.402 317 I CB 0.082 38.031 38.000 -0.085 0.000 1.399 317 I HN -0.104 nan 8.210 nan 0.000 0.535 318 P HA 0.121 nan 4.420 nan 0.000 0.267 318 P C 1.139 178.365 177.300 -0.123 0.000 1.200 318 P CA -0.217 62.754 63.100 -0.214 0.000 0.772 318 P CB 0.796 32.247 31.700 -0.414 0.000 0.855 319 L N 1.565 122.720 121.223 -0.112 0.000 2.012 319 L HA -0.253 4.087 4.340 0.000 0.000 0.210 319 L C 2.416 179.279 176.870 -0.012 0.000 1.073 319 L CA 2.400 57.208 54.840 -0.053 0.000 0.748 319 L CB -1.092 40.943 42.059 -0.040 0.000 0.891 319 L HN 0.476 nan 8.230 nan 0.000 0.431 320 S N -0.819 114.902 115.700 0.036 0.000 2.400 320 S HA -0.140 4.330 4.470 0.000 0.000 0.232 320 S C 1.872 176.512 174.600 0.067 0.000 1.025 320 S CA 1.287 59.542 58.200 0.092 0.000 0.993 320 S CB -0.816 62.516 63.200 0.220 0.000 0.808 320 S HN 0.200 nan 8.310 nan 0.000 0.478 321 V N 2.217 122.163 119.914 0.053 0.000 2.379 321 V HA -0.089 4.031 4.120 0.000 0.000 0.245 321 V C 2.553 178.637 176.094 -0.017 0.000 1.044 321 V CA 1.274 63.590 62.300 0.026 0.000 1.036 321 V CB -0.718 31.115 31.823 0.016 0.000 0.664 321 V HN 0.440 nan 8.190 nan 0.000 0.453 322 I N 0.453 121.002 120.570 -0.034 0.000 2.163 322 I HA -0.244 3.926 4.170 0.000 0.000 0.243 322 I C 2.596 178.681 176.117 -0.054 0.000 1.085 322 I CA 2.012 63.278 61.300 -0.057 0.000 1.347 322 I CB -1.210 36.756 38.000 -0.057 0.000 1.044 322 I HN 0.426 nan 8.210 nan 0.000 0.408 323 E N 1.481 121.664 120.200 -0.029 0.000 2.049 323 E HA -0.217 4.133 4.350 0.000 0.000 0.198 323 E C 2.227 178.814 176.600 -0.022 0.000 1.007 323 E CA 2.122 58.510 56.400 -0.020 0.000 0.809 323 E CB -0.302 29.401 29.700 0.003 0.000 0.749 323 E HN 0.394 nan 8.360 nan 0.000 0.450 324 A N 0.775 123.590 122.820 -0.007 0.000 1.908 324 A HA -0.120 4.200 4.320 0.000 0.000 0.218 324 A C 2.476 180.037 177.584 -0.038 0.000 1.181 324 A CA 2.414 54.450 52.037 -0.003 0.000 0.627 324 A CB -1.187 17.823 19.000 0.017 0.000 0.818 324 A HN 0.435 nan 8.150 nan 0.000 0.445 325 A N -0.774 122.004 122.820 -0.070 0.000 1.978 325 A HA -0.222 4.098 4.320 0.000 0.000 0.220 325 A C 2.003 179.467 177.584 -0.201 0.000 1.170 325 A CA 1.670 53.628 52.037 -0.132 0.000 0.636 325 A CB -0.521 18.391 19.000 -0.146 0.000 0.810 325 A HN 0.685 nan 8.150 nan 0.000 0.448 326 Q N -0.733 118.972 119.800 -0.158 0.000 2.472 326 Q HA -0.071 4.269 4.340 0.000 0.000 0.208 326 Q C 0.694 176.621 176.000 -0.121 0.000 0.958 326 Q CA 1.068 56.767 55.803 -0.174 0.000 0.932 326 Q CB 0.060 28.728 28.738 -0.116 0.000 1.007 326 Q HN 0.973 nan 8.270 nan 0.000 0.508 327 Q N -1.014 118.742 119.800 -0.072 0.000 2.063 327 Q HA 0.265 4.605 4.340 0.000 0.000 0.245 327 Q C -0.397 175.608 176.000 0.007 0.000 0.828 327 Q CA -0.225 55.575 55.803 -0.006 0.000 1.089 327 Q CB 0.838 29.604 28.738 0.047 0.000 1.232 327 Q HN -0.106 nan 8.270 nan 0.000 0.445 328 S N 2.888 118.553 115.700 -0.057 0.000 2.455 328 S HA 0.188 4.658 4.470 0.000 0.000 0.278 328 S C -1.283 173.260 174.600 -0.096 0.000 1.216 328 S CA -1.300 56.876 58.200 -0.041 0.000 1.055 328 S CB 0.816 63.979 63.200 -0.061 0.000 0.939 328 S HN 0.214 nan 8.310 nan 0.000 0.494 329 P HA -0.076 nan 4.420 nan 0.000 0.219 329 P C 1.510 178.674 177.300 -0.226 0.000 1.150 329 P CA 0.760 63.733 63.100 -0.212 0.000 0.814 329 P CB -0.024 31.757 31.700 0.134 0.000 0.787 330 V N -0.684 119.170 119.914 -0.101 0.000 2.407 330 V HA -0.243 3.877 4.120 0.000 0.000 0.248 330 V C 2.626 178.578 176.094 -0.237 0.000 1.055 330 V CA 1.767 63.984 62.300 -0.138 0.000 1.049 330 V CB -1.541 30.208 31.823 -0.123 0.000 0.662 330 V HN 0.009 nan 8.190 nan 0.000 0.455 331 Y N 1.055 121.153 120.300 -0.337 0.000 2.263 331 Y HA -0.148 4.402 4.550 0.000 0.000 0.292 331 Y C 2.445 178.084 175.900 -0.435 0.000 1.130 331 Y CA 1.603 59.487 58.100 -0.360 0.000 1.179 331 Y CB -0.084 38.191 38.460 -0.309 0.000 0.998 331 Y HN 0.159 nan 8.280 nan 0.000 0.532 332 K N -0.433 119.681 120.400 -0.478 0.000 2.097 332 K HA -0.143 4.177 4.320 0.000 0.000 0.205 332 K C 1.955 177.892 176.600 -1.105 0.000 1.050 332 K CA 1.837 57.502 56.287 -1.036 0.000 0.938 332 K CB -0.172 31.404 32.500 -1.541 0.000 0.718 332 K HN 0.403 nan 8.250 nan 0.000 0.442 333 M N -0.246 119.011 119.600 -0.573 0.000 2.388 333 M HA 0.000 4.480 4.480 0.000 0.000 0.265 333 M C 2.171 178.454 176.300 -0.028 0.000 1.088 333 M CA 0.898 56.134 55.300 -0.107 0.000 1.134 333 M CB 0.131 32.728 32.600 -0.005 0.000 1.384 333 M HN 0.168 nan 8.290 nan 0.000 0.447 334 A N -0.299 122.428 122.820 -0.155 0.000 1.924 334 A HA 0.089 4.409 4.320 0.000 0.000 0.211 334 A C 2.066 179.601 177.584 -0.081 0.000 1.198 334 A CA 0.683 52.715 52.037 -0.008 0.000 0.657 334 A CB 0.003 18.859 19.000 -0.240 0.000 0.852 334 A HN 0.267 nan 8.150 nan 0.000 0.454 335 M N -0.542 118.797 119.600 -0.435 0.000 2.429 335 M HA 0.089 4.569 4.480 0.000 0.000 0.265 335 M C 1.757 177.848 176.300 -0.349 0.000 1.120 335 M CA 1.114 56.119 55.300 -0.490 0.000 1.173 335 M CB -0.866 31.062 32.600 -1.119 0.000 1.343 335 M HN 0.507 nan 8.290 nan 0.000 0.464 336 E N -0.837 119.100 120.200 -0.437 0.000 2.045 336 E HA -0.102 4.248 4.350 0.000 0.000 0.190 336 E C 1.848 178.416 176.600 -0.054 0.000 0.968 336 E CA 0.687 56.916 56.400 -0.287 0.000 0.813 336 E CB 0.023 29.436 29.700 -0.479 0.000 0.780 336 E HN 0.438 nan 8.360 nan 0.000 0.455 337 W N 0.888 122.155 121.300 -0.054 0.000 2.584 337 W HA 0.110 4.770 4.660 0.000 0.000 0.264 337 W C 0.233 176.756 176.519 0.007 0.000 1.264 337 W CA 0.210 57.539 57.345 -0.026 0.000 1.306 337 W CB -0.008 29.427 29.460 -0.042 0.000 1.110 337 W HN 0.006 nan 8.180 nan 0.000 0.606 338 K N -0.203 120.326 120.400 0.215 0.000 3.117 338 K HA -0.214 4.106 4.320 0.000 0.000 0.269 338 K C 0.631 177.353 176.600 0.204 0.000 1.098 338 K CA 0.812 57.226 56.287 0.212 0.000 0.785 338 K CB -2.195 30.416 32.500 0.185 0.000 1.242 338 K HN 0.331 nan 8.250 nan 0.000 0.491 339 L N -0.981 120.377 121.223 0.225 0.000 2.298 339 L HA 0.146 4.486 4.340 0.000 0.000 0.209 339 L C 1.224 178.196 176.870 0.171 0.000 1.084 339 L CA 0.715 55.661 54.840 0.176 0.000 0.816 339 L CB 0.074 42.245 42.059 0.188 0.000 0.967 339 L HN 0.283 nan 8.230 nan 0.000 0.460 340 A N 0.978 123.941 122.820 0.239 0.000 2.310 340 A HA 0.713 5.033 4.320 0.000 0.000 0.299 340 A C -0.563 177.249 177.584 0.381 0.000 1.147 340 A CA -0.218 52.012 52.037 0.322 0.000 0.818 340 A CB 0.594 19.824 19.000 0.382 0.000 1.096 340 A HN 0.153 nan 8.150 nan 0.000 0.495 341 L N 2.787 124.094 121.223 0.140 0.000 2.350 341 L HA 0.553 4.894 4.340 0.000 0.000 0.260 341 L C -2.358 174.040 176.870 -0.788 0.000 1.015 341 L CA -2.271 52.315 54.840 -0.423 0.000 0.821 341 L CB 2.870 44.664 42.059 -0.442 0.000 1.370 341 L HN 0.512 nan 8.230 nan 0.000 0.416 342 P HA 0.136 nan 4.420 nan 0.000 0.276 342 P C -1.155 175.888 177.300 -0.429 0.000 1.252 342 P CA -0.502 61.845 63.100 -1.255 0.000 0.802 342 P CB 1.497 32.548 31.700 -1.082 0.000 1.035 343 L N 3.392 124.559 121.223 -0.093 0.000 2.264 343 L HA 0.306 4.646 4.340 0.000 0.000 0.289 343 L C 0.251 177.143 176.870 0.037 0.000 1.044 343 L CA -0.149 54.668 54.840 -0.037 0.000 0.807 343 L CB -1.057 41.130 42.059 0.214 0.000 1.192 343 L HN 0.418 nan 8.230 nan 0.000 0.425 344 H N 5.140 124.085 119.070 -0.208 0.000 2.591 344 H HA -0.116 4.440 4.556 0.000 0.000 0.325 344 H C -1.724 173.355 175.328 -0.416 0.000 1.096 344 H CA 0.770 56.505 56.048 -0.521 0.000 1.108 344 H CB -0.743 28.325 29.762 -1.157 0.000 1.590 344 H HN 0.622 nan 8.280 nan 0.000 0.399 345 P HA -0.164 nan 4.420 nan 0.000 0.225 345 P C 1.424 178.712 177.300 -0.020 0.000 1.148 345 P CA 1.347 64.418 63.100 -0.048 0.000 0.779 345 P CB 0.258 31.916 31.700 -0.070 0.000 0.780 346 E N -0.563 119.581 120.200 -0.093 0.000 2.409 346 E HA -0.181 4.169 4.350 0.000 0.000 0.198 346 E C 0.963 177.655 176.600 0.152 0.000 1.024 346 E CA 0.845 57.244 56.400 -0.002 0.000 0.861 346 E CB -0.904 28.785 29.700 -0.018 0.000 0.788 346 E HN 0.265 nan 8.360 nan 0.000 0.521 347 Y N 1.289 121.640 120.300 0.085 0.000 2.583 347 Y HA 0.174 4.724 4.550 0.000 0.000 0.293 347 Y C 0.939 176.972 175.900 0.222 0.000 1.157 347 Y CA 0.271 58.428 58.100 0.095 0.000 1.315 347 Y CB -0.294 38.174 38.460 0.012 0.000 1.021 347 Y HN 0.031 nan 8.280 nan 0.000 0.536 348 R N -0.931 119.749 120.500 0.299 0.000 3.776 348 R HA -0.196 4.144 4.340 0.000 0.000 0.312 348 R C 1.036 177.427 176.300 0.153 0.000 1.181 348 R CA 0.999 57.200 56.100 0.169 0.000 0.836 348 R CB -2.559 27.803 30.300 0.103 0.000 1.324 348 R HN 0.483 nan 8.270 nan 0.000 0.501 349 T N -2.172 112.581 114.554 0.332 0.000 3.044 349 T HA 0.285 4.635 4.350 0.000 0.000 0.250 349 T C 0.753 175.581 174.700 0.213 0.000 1.081 349 T CA 0.306 62.617 62.100 0.352 0.000 1.040 349 T CB 0.234 69.414 68.868 0.519 0.000 0.962 349 T HN 0.327 nan 8.240 nan 0.000 0.506 350 L N 1.032 122.369 121.223 0.190 0.000 3.571 350 L HA -0.059 4.282 4.340 0.000 0.000 0.630 350 L C -2.416 174.593 176.870 0.231 0.000 1.265 350 L CA -0.571 54.369 54.840 0.167 0.000 0.998 350 L CB -1.537 40.553 42.059 0.052 0.000 1.574 350 L HN 0.320 nan 8.230 nan 0.000 0.867 351 P HA 0.016 nan 4.420 nan 0.000 0.271 351 P C 0.423 177.985 177.300 0.436 0.000 1.216 351 P CA -0.085 63.198 63.100 0.305 0.000 0.771 351 P CB 0.989 32.866 31.700 0.296 0.000 0.864 352 M N 1.832 121.572 119.600 0.234 0.000 2.419 352 M HA 0.137 4.617 4.480 0.000 0.000 0.252 352 M C -0.074 176.306 176.300 0.132 0.000 1.143 352 M CA -0.115 55.260 55.300 0.124 0.000 0.985 352 M CB -0.026 32.548 32.600 -0.044 0.000 1.489 352 M HN 0.029 nan 8.290 nan 0.000 0.484 353 V N 0.817 120.915 119.914 0.306 0.000 2.326 353 V HA 0.291 4.411 4.120 0.000 0.000 0.281 353 V C -0.857 175.506 176.094 0.447 0.000 1.015 353 V CA -0.753 61.700 62.300 0.256 0.000 0.823 353 V CB 1.207 33.138 31.823 0.181 0.000 1.009 353 V HN 0.300 nan 8.190 nan 0.000 0.436 354 W N 3.628 124.918 121.300 -0.017 0.000 2.481 354 W HA 0.732 5.392 4.660 0.000 0.000 0.369 354 W C -0.536 175.894 176.519 -0.149 0.000 1.235 354 W CA -1.240 56.143 57.345 0.064 0.000 1.344 354 W CB 0.793 30.320 29.460 0.111 0.000 1.360 354 W HN 0.382 nan 8.180 nan 0.000 0.658 355 Y N -0.611 119.833 120.300 0.239 0.000 2.524 355 Y HA 0.493 5.043 4.550 0.000 0.000 0.347 355 Y C -0.397 175.567 175.900 0.107 0.000 1.005 355 Y CA -1.442 56.750 58.100 0.153 0.000 1.025 355 Y CB 1.329 39.839 38.460 0.084 0.000 1.275 355 Y HN -0.114 nan 8.280 nan 0.000 0.460 356 V N 5.535 125.606 119.914 0.261 0.000 2.383 356 V HA 0.341 4.461 4.120 0.000 0.000 0.275 356 V C -2.041 174.142 176.094 0.148 0.000 1.036 356 V CA -2.121 60.281 62.300 0.170 0.000 0.889 356 V CB 1.080 32.989 31.823 0.143 0.000 0.985 356 V HN 0.533 nan 8.190 nan 0.000 0.459 357 P HA 0.176 nan 4.420 nan 0.000 0.269 357 P C -2.733 174.603 177.300 0.060 0.000 1.217 357 P CA -1.001 62.128 63.100 0.048 0.000 0.783 357 P CB 0.143 31.838 31.700 -0.007 0.000 0.898 358 P HA 0.353 nan 4.420 nan 0.000 0.290 358 P C -0.227 177.084 177.300 0.018 0.000 1.283 358 P CA -0.481 62.650 63.100 0.051 0.000 0.869 358 P CB 1.370 33.107 31.700 0.061 0.000 1.100 359 L N 1.051 122.290 121.223 0.027 0.000 2.567 359 L HA 0.564 4.904 4.340 0.000 0.000 0.238 359 L C 1.007 177.879 176.870 0.002 0.000 1.168 359 L CA -0.147 54.700 54.840 0.011 0.000 0.817 359 L CB 0.620 42.694 42.059 0.026 0.000 1.409 359 L HN 0.631 nan 8.230 nan 0.000 0.502 360 S N -1.827 113.869 115.700 -0.006 0.000 2.587 360 S HA 0.509 4.979 4.470 0.000 0.000 0.269 360 S C -2.970 171.630 174.600 -0.001 0.000 1.154 360 S CA -1.241 56.954 58.200 -0.008 0.000 0.824 360 S CB 1.153 64.325 63.200 -0.047 0.000 1.118 360 S HN 0.256 nan 8.310 nan 0.000 0.462 361 P HA 0.284 nan 4.420 nan 0.000 0.268 361 P C 0.036 177.339 177.300 0.004 0.000 1.208 361 P CA -0.527 62.580 63.100 0.011 0.000 0.777 361 P CB 0.051 31.759 31.700 0.012 0.000 0.875 362 I N -0.619 119.956 120.570 0.008 0.000 2.892 362 I HA 0.089 4.259 4.170 0.000 0.000 0.287 362 I C 0.719 176.841 176.117 0.008 0.000 1.205 362 I CA -0.724 60.580 61.300 0.006 0.000 1.409 362 I CB 0.107 38.113 38.000 0.010 0.000 1.367 362 I HN 0.416 nan 8.210 nan 0.000 0.597 363 Q N 3.722 123.528 119.800 0.009 0.000 2.500 363 Q HA 0.286 4.626 4.340 0.000 0.000 0.215 363 Q C -0.455 175.552 176.000 0.011 0.000 1.062 363 Q CA -0.797 55.016 55.803 0.016 0.000 0.996 363 Q CB 0.327 29.079 28.738 0.023 0.000 1.239 363 Q HN 0.737 nan 8.270 nan 0.000 0.578 364 S N 0.032 115.738 115.700 0.009 0.000 2.528 364 S HA 0.540 5.010 4.470 0.000 0.000 0.277 364 S C -0.577 174.025 174.600 0.003 0.000 1.297 364 S CA -0.233 57.970 58.200 0.005 0.000 1.052 364 S CB 0.888 64.088 63.200 0.001 0.000 0.917 364 S HN 0.663 nan 8.310 nan 0.000 0.492 365 A N 1.999 124.822 122.820 0.005 0.000 2.486 365 A HA 0.879 5.199 4.320 0.000 0.000 0.289 365 A C 1.002 178.589 177.584 0.005 0.000 1.176 365 A CA -0.227 51.812 52.037 0.004 0.000 0.757 365 A CB 0.197 19.200 19.000 0.005 0.000 1.337 365 A HN 0.805 nan 8.150 nan 0.000 0.423 366 A N -0.304 122.518 122.820 0.003 0.000 1.883 366 A HA 0.141 4.461 4.320 0.000 0.000 0.217 366 A C 0.709 178.296 177.584 0.006 0.000 1.186 366 A CA 2.475 54.514 52.037 0.004 0.000 0.624 366 A CB -0.828 18.173 19.000 0.002 0.000 0.822 366 A HN 1.012 nan 8.150 nan 0.000 0.444 367 D N -4.545 115.859 120.400 0.007 0.000 2.714 367 D HA 0.598 5.238 4.640 0.000 0.000 0.278 367 D C 0.642 176.948 176.300 0.009 0.000 1.102 367 D CA -0.085 53.920 54.000 0.008 0.000 1.108 367 D CB 0.705 41.510 40.800 0.007 0.000 1.444 367 D HN 0.069 nan 8.370 nan 0.000 0.568 368 A N -0.564 122.262 122.820 0.010 0.000 2.139 368 A HA 0.366 4.686 4.320 0.000 0.000 0.221 368 A C 1.417 179.008 177.584 0.011 0.000 1.159 368 A CA 1.525 53.569 52.037 0.011 0.000 0.662 368 A CB -1.652 17.355 19.000 0.011 0.000 0.796 368 A HN 1.545 nan 8.150 nan 0.000 0.463 369 G N -1.925 106.881 108.800 0.010 0.000 2.712 369 G HA2 0.084 4.044 3.960 0.000 0.000 0.683 369 G HA3 0.084 4.044 3.960 0.000 0.000 0.683 369 G C -0.911 173.996 174.900 0.010 0.000 1.320 369 G CA -0.208 44.898 45.100 0.010 0.000 0.847 369 G HN 0.361 nan 8.290 nan 0.000 0.553 370 E N -0.686 119.520 120.200 0.011 0.000 2.277 370 E HA 0.525 4.875 4.350 0.000 0.000 0.266 370 E C 0.433 177.042 176.600 0.014 0.000 0.901 370 E CA -0.913 55.493 56.400 0.011 0.000 0.782 370 E CB 1.682 31.387 29.700 0.009 0.000 1.228 370 E HN 0.571 nan 8.360 nan 0.000 0.424 371 L N 1.851 123.085 121.223 0.017 0.000 2.534 371 L HA 0.173 4.513 4.340 0.000 0.000 0.271 371 L C 1.117 178.000 176.870 0.021 0.000 1.178 371 L CA 0.144 54.997 54.840 0.023 0.000 0.907 371 L CB -0.077 41.998 42.059 0.026 0.000 1.164 371 L HN 0.516 nan 8.230 nan 0.000 0.482 372 G N 1.423 110.236 108.800 0.022 0.000 2.606 372 G HA2 0.165 4.125 3.960 0.000 0.000 0.262 372 G HA3 0.165 4.125 3.960 0.000 0.000 0.262 372 G C 0.792 175.696 174.900 0.008 0.000 1.394 372 G CA -0.355 44.752 45.100 0.012 0.000 1.044 372 G HN 0.561 nan 8.290 nan 0.000 0.553 373 S N 0.129 115.818 115.700 -0.017 0.000 2.440 373 S HA -0.092 4.378 4.470 0.000 0.000 0.238 373 S C 1.544 176.087 174.600 -0.096 0.000 1.010 373 S CA 0.845 59.011 58.200 -0.056 0.000 0.972 373 S CB -0.160 62.992 63.200 -0.080 0.000 0.774 373 S HN 0.477 nan 8.310 nan 0.000 0.501 374 N N 0.618 119.305 118.700 -0.021 0.000 2.279 374 N HA 0.268 5.008 4.740 0.000 0.000 0.226 374 N C 1.039 176.689 175.510 0.233 0.000 1.126 374 N CA 0.609 53.722 53.050 0.104 0.000 0.846 374 N CB 0.482 39.019 38.487 0.083 0.000 1.050 374 N HN 0.380 nan 8.380 nan 0.000 0.502 375 G N 2.300 111.187 108.800 0.144 0.000 2.561 375 G HA2 -0.365 3.595 3.960 0.000 0.000 0.289 375 G HA3 -0.365 3.595 3.960 0.000 0.000 0.289 375 G C 0.949 175.888 174.900 0.065 0.000 1.169 375 G CA 0.387 45.549 45.100 0.104 0.000 0.980 375 G HN 0.354 nan 8.290 nan 0.000 0.550 376 I N -0.019 120.581 120.570 0.051 0.000 3.059 376 I HA 0.406 4.577 4.170 0.000 0.000 0.270 376 I C 1.322 177.463 176.117 0.040 0.000 1.238 376 I CA 0.138 61.459 61.300 0.035 0.000 1.478 376 I CB -0.338 37.675 38.000 0.021 0.000 1.097 376 I HN 0.277 nan 8.210 nan 0.000 0.455 377 L N 1.884 123.141 121.223 0.057 0.000 2.453 377 L HA 0.383 4.723 4.340 0.000 0.000 0.261 377 L C -2.105 174.797 176.870 0.053 0.000 1.179 377 L CA -1.848 53.026 54.840 0.058 0.000 0.813 377 L CB -0.178 41.929 42.059 0.080 0.000 1.110 377 L HN -0.121 nan 8.230 nan 0.000 0.466 378 P HA 0.126 nan 4.420 nan 0.000 0.272 378 P C -1.476 175.838 177.300 0.024 0.000 1.223 378 P CA -0.262 62.855 63.100 0.028 0.000 0.784 378 P CB 0.546 32.259 31.700 0.022 0.000 0.923 379 D N -0.216 120.191 120.400 0.012 0.000 2.229 379 D HA 0.099 4.739 4.640 0.000 0.000 0.249 379 D C 1.216 177.515 176.300 -0.001 0.000 1.027 379 D CA -0.560 53.441 54.000 0.002 0.000 0.923 379 D CB 1.095 41.893 40.800 -0.004 0.000 1.174 379 D HN 0.003 nan 8.370 nan 0.000 0.443 380 V N 1.667 121.578 119.914 -0.005 0.000 2.469 380 V HA -0.261 3.859 4.120 0.000 0.000 0.251 380 V C 1.363 177.450 176.094 -0.011 0.000 1.064 380 V CA 2.010 64.305 62.300 -0.008 0.000 1.066 380 V CB -0.318 31.499 31.823 -0.010 0.000 0.667 380 V HN 0.497 nan 8.190 nan 0.000 0.461 381 E N 0.310 120.505 120.200 -0.008 0.000 2.204 381 E HA -0.112 4.238 4.350 0.000 0.000 0.194 381 E C 2.262 178.860 176.600 -0.003 0.000 0.989 381 E CA 1.460 57.857 56.400 -0.005 0.000 0.824 381 E CB -0.301 29.397 29.700 -0.003 0.000 0.756 381 E HN 0.621 nan 8.360 nan 0.000 0.477 382 S N 0.169 115.867 115.700 -0.002 0.000 2.562 382 S HA 0.100 4.570 4.470 0.000 0.000 0.221 382 S C 0.598 175.196 174.600 -0.005 0.000 0.975 382 S CA -0.072 58.128 58.200 0.000 0.000 0.918 382 S CB -0.114 63.089 63.200 0.004 0.000 0.772 382 S HN 0.152 nan 8.310 nan 0.000 0.531 383 L N 2.805 124.019 121.223 -0.015 0.000 2.485 383 L HA 0.113 4.453 4.340 0.000 0.000 0.275 383 L C 1.922 178.765 176.870 -0.045 0.000 1.207 383 L CA -0.201 54.621 54.840 -0.030 0.000 0.855 383 L CB 0.343 42.377 42.059 -0.042 0.000 1.114 383 L HN 0.282 nan 8.230 nan 0.000 0.485 384 R N 2.422 122.888 120.500 -0.057 0.000 2.161 384 R HA 0.073 4.413 4.340 0.000 0.000 0.213 384 R C 0.395 176.554 176.300 -0.235 0.000 1.055 384 R CA 0.252 56.316 56.100 -0.061 0.000 0.996 384 R CB -0.082 30.217 30.300 -0.001 0.000 0.901 384 R HN 0.343 nan 8.270 nan 0.000 0.456 385 I N 5.262 125.608 120.570 -0.374 0.000 2.581 385 I HA 0.083 4.253 4.170 0.000 0.000 0.285 385 I C -1.907 173.908 176.117 -0.503 0.000 1.129 385 I CA -3.255 57.591 61.300 -0.757 0.000 1.397 385 I CB 0.186 37.865 38.000 -0.535 0.000 1.399 385 I HN 0.055 nan 8.210 nan 0.000 0.537 386 P HA -0.051 nan 4.420 nan 0.000 0.258 386 P C 1.082 178.298 177.300 -0.140 0.000 1.187 386 P CA 0.252 63.229 63.100 -0.206 0.000 0.767 386 P CB 1.191 32.808 31.700 -0.139 0.000 0.770 387 V N 3.480 123.346 119.914 -0.080 0.000 2.453 387 V HA -0.275 3.845 4.120 0.000 0.000 0.252 387 V C 2.553 178.617 176.094 -0.049 0.000 1.068 387 V CA 2.450 64.711 62.300 -0.065 0.000 1.070 387 V CB -0.865 30.930 31.823 -0.048 0.000 0.664 387 V HN 0.500 nan 8.190 nan 0.000 0.461 388 Q N -0.772 119.018 119.800 -0.016 0.000 2.226 388 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 388 Q C 1.866 177.842 176.000 -0.041 0.000 0.975 388 Q CA 2.382 58.177 55.803 -0.013 0.000 0.866 388 Q CB -0.703 28.058 28.738 0.038 0.000 0.915 388 Q HN 0.846 nan 8.270 nan 0.000 0.440 389 Y N -0.196 120.005 120.300 -0.165 0.000 2.163 389 Y HA -0.133 4.417 4.550 0.000 0.000 0.288 389 Y C 1.591 177.357 175.900 -0.224 0.000 1.136 389 Y CA 1.685 59.644 58.100 -0.236 0.000 1.147 389 Y CB -0.111 38.128 38.460 -0.369 0.000 0.987 389 Y HN 0.127 nan 8.280 nan 0.000 0.509 390 L N -0.224 120.954 121.223 -0.075 0.000 2.083 390 L HA -0.234 4.106 4.340 0.000 0.000 0.209 390 L C 2.743 179.464 176.870 -0.248 0.000 1.083 390 L CA 1.111 55.862 54.840 -0.148 0.000 0.752 390 L CB -0.955 41.053 42.059 -0.084 0.000 0.899 390 L HN 0.368 nan 8.230 nan 0.000 0.433 391 A N 0.237 122.932 122.820 -0.208 0.000 1.898 391 A HA -0.183 4.137 4.320 0.000 0.000 0.216 391 A C 2.018 179.446 177.584 -0.260 0.000 1.181 391 A CA 1.635 53.545 52.037 -0.213 0.000 0.620 391 A CB -0.494 18.420 19.000 -0.144 0.000 0.819 391 A HN 0.422 nan 8.150 nan 0.000 0.442 392 N N -0.325 118.206 118.700 -0.282 0.000 2.289 392 N HA -0.120 4.620 4.740 0.000 0.000 0.184 392 N C 1.465 176.748 175.510 -0.379 0.000 1.016 392 N CA 1.316 54.199 53.050 -0.279 0.000 0.872 392 N CB -0.373 37.944 38.487 -0.283 0.000 0.973 392 N HN 0.455 nan 8.380 nan 0.000 0.433 393 L N -0.015 120.893 121.223 -0.526 0.000 2.162 393 L HA 0.154 4.494 4.340 0.000 0.000 0.205 393 L C 1.569 178.001 176.870 -0.731 0.000 1.086 393 L CA 1.275 55.692 54.840 -0.704 0.000 0.778 393 L CB 0.037 41.758 42.059 -0.564 0.000 0.928 393 L HN 0.037 nan 8.230 nan 0.000 0.446 394 L N -2.030 118.897 121.223 -0.494 0.000 2.717 394 L HA 0.228 4.568 4.340 0.000 0.000 0.239 394 L C 0.675 177.290 176.870 -0.424 0.000 1.086 394 L CA 0.753 55.327 54.840 -0.443 0.000 0.897 394 L CB 0.061 41.906 42.059 -0.357 0.000 1.214 394 L HN 0.268 nan 8.230 nan 0.000 0.508 395 T N -3.177 111.164 114.554 -0.355 0.000 3.442 395 T HA 0.564 4.914 4.350 0.000 0.000 0.295 395 T C 0.794 175.377 174.700 -0.194 0.000 1.007 395 T CA 0.212 62.127 62.100 -0.307 0.000 0.962 395 T CB 0.914 69.589 68.868 -0.321 0.000 1.187 395 T HN 0.171 nan 8.240 nan 0.000 0.490 396 A N 0.187 122.897 122.820 -0.184 0.000 2.816 396 A HA 0.115 4.435 4.320 0.000 0.000 0.270 396 A C 1.955 179.483 177.584 -0.093 0.000 1.413 396 A CA 1.406 53.374 52.037 -0.114 0.000 0.866 396 A CB -2.079 16.878 19.000 -0.072 0.000 1.032 396 A HN 2.333 nan 8.150 nan 0.000 0.642 397 G N -1.815 106.914 108.800 -0.118 0.000 2.213 397 G HA2 -0.135 3.825 3.960 0.000 0.000 0.236 397 G HA3 -0.135 3.825 3.960 0.000 0.000 0.236 397 G C -0.100 174.755 174.900 -0.074 0.000 0.991 397 G CA 0.860 45.906 45.100 -0.089 0.000 0.629 397 G HN 1.515 nan 8.290 nan 0.000 0.517 398 D N 1.578 121.930 120.400 -0.081 0.000 2.336 398 D HA 0.462 5.102 4.640 0.000 0.000 0.249 398 D C 1.958 178.210 176.300 -0.080 0.000 1.213 398 D CA 0.647 54.610 54.000 -0.061 0.000 0.870 398 D CB 0.972 41.746 40.800 -0.043 0.000 1.076 398 D HN 0.304 nan 8.370 nan 0.000 0.483 399 T N 1.125 115.644 114.554 -0.059 0.000 3.055 399 T HA -0.086 4.264 4.350 0.000 0.000 0.265 399 T C 1.693 176.362 174.700 -0.052 0.000 1.111 399 T CA 0.629 62.692 62.100 -0.061 0.000 1.118 399 T CB 0.092 68.936 68.868 -0.040 0.000 0.909 399 T HN 0.350 nan 8.240 nan 0.000 0.501 400 K N 1.923 122.303 120.400 -0.034 0.000 2.001 400 K HA -0.069 4.251 4.320 0.000 0.000 0.214 400 K C -0.436 176.152 176.600 -0.020 0.000 1.050 400 K CA 1.768 58.045 56.287 -0.016 0.000 0.934 400 K CB -0.868 31.635 32.500 0.005 0.000 0.718 400 K HN 0.326 nan 8.250 nan 0.000 0.443 401 P HA -0.112 nan 4.420 nan 0.000 0.220 401 P C 1.384 178.628 177.300 -0.094 0.000 1.148 401 P CA 1.080 64.148 63.100 -0.054 0.000 0.803 401 P CB 0.053 31.658 31.700 -0.158 0.000 0.782 402 V N 0.080 119.927 119.914 -0.113 0.000 2.379 402 V HA -0.165 3.955 4.120 0.000 0.000 0.245 402 V C 2.780 178.841 176.094 -0.054 0.000 1.044 402 V CA 1.316 63.556 62.300 -0.100 0.000 1.036 402 V CB -1.088 30.666 31.823 -0.114 0.000 0.664 402 V HN 0.008 nan 8.190 nan 0.000 0.453 403 L N -0.208 120.990 121.223 -0.041 0.000 2.093 403 L HA -0.153 4.187 4.340 0.000 0.000 0.208 403 L C 2.733 179.596 176.870 -0.011 0.000 1.085 403 L CA 1.721 56.547 54.840 -0.024 0.000 0.755 403 L CB -0.562 41.485 42.059 -0.020 0.000 0.904 403 L HN 0.267 nan 8.230 nan 0.000 0.435 404 R N 0.355 120.853 120.500 -0.003 0.000 2.081 404 R HA -0.195 4.145 4.340 0.000 0.000 0.235 404 R C 2.305 178.617 176.300 0.021 0.000 1.131 404 R CA 1.551 57.660 56.100 0.015 0.000 0.960 404 R CB -0.231 30.089 30.300 0.033 0.000 0.856 404 R HN 0.333 nan 8.270 nan 0.000 0.436 405 A N 1.121 123.951 122.820 0.017 0.000 1.855 405 A HA -0.113 4.207 4.320 0.000 0.000 0.215 405 A C 2.234 179.829 177.584 0.018 0.000 1.191 405 A CA 1.253 53.308 52.037 0.029 0.000 0.613 405 A CB -0.619 18.395 19.000 0.023 0.000 0.829 405 A HN 0.346 nan 8.150 nan 0.000 0.442 406 L N -0.736 120.490 121.223 0.004 0.000 2.042 406 L HA -0.223 4.117 4.340 0.000 0.000 0.210 406 L C 2.681 179.554 176.870 0.005 0.000 1.076 406 L CA 1.881 56.722 54.840 0.003 0.000 0.749 406 L CB -0.462 41.591 42.059 -0.011 0.000 0.893 406 L HN 0.394 nan 8.230 nan 0.000 0.432 407 K N 0.003 120.403 120.400 0.002 0.000 2.057 407 K HA -0.164 4.156 4.320 0.000 0.000 0.207 407 K C 2.316 178.917 176.600 0.002 0.000 1.049 407 K CA 1.316 57.603 56.287 -0.000 0.000 0.931 407 K CB 0.013 32.511 32.500 -0.004 0.000 0.714 407 K HN 0.250 nan 8.250 nan 0.000 0.440 408 R N -0.136 120.367 120.500 0.004 0.000 2.096 408 R HA -0.073 4.267 4.340 0.000 0.000 0.235 408 R C 2.363 178.657 176.300 -0.010 0.000 1.127 408 R CA 1.231 57.328 56.100 -0.006 0.000 0.968 408 R CB -0.172 30.128 30.300 0.000 0.000 0.861 408 R HN 0.204 nan 8.270 nan 0.000 0.440 409 M N 0.590 120.191 119.600 0.002 0.000 2.065 409 M HA -0.162 4.318 4.480 0.000 0.000 0.259 409 M C 2.392 178.710 176.300 0.030 0.000 1.069 409 M CA 1.670 56.976 55.300 0.010 0.000 1.110 409 M CB -0.854 31.759 32.600 0.022 0.000 1.328 409 M HN 0.165 nan 8.290 nan 0.000 0.405 410 L N -0.225 121.017 121.223 0.031 0.000 2.083 410 L HA -0.165 4.176 4.340 0.000 0.000 0.209 410 L C 2.811 179.724 176.870 0.071 0.000 1.083 410 L CA 1.063 55.932 54.840 0.048 0.000 0.752 410 L CB -0.953 41.125 42.059 0.032 0.000 0.899 410 L HN 0.278 nan 8.230 nan 0.000 0.433 411 A N -0.032 122.815 122.820 0.045 0.000 1.865 411 A HA -0.305 4.015 4.320 0.000 0.000 0.217 411 A C 2.369 180.018 177.584 0.108 0.000 1.191 411 A CA 2.127 54.198 52.037 0.056 0.000 0.623 411 A CB -0.628 18.374 19.000 0.004 0.000 0.826 411 A HN 0.430 nan 8.150 nan 0.000 0.444 412 M N -0.559 119.077 119.600 0.059 0.000 2.082 412 M HA -0.267 4.213 4.480 0.000 0.000 0.258 412 M C 2.320 178.710 176.300 0.150 0.000 1.069 412 M CA 2.129 57.477 55.300 0.079 0.000 1.102 412 M CB -0.260 32.356 32.600 0.027 0.000 1.336 412 M HN 0.429 nan 8.290 nan 0.000 0.404 413 R N -1.030 119.544 120.500 0.123 0.000 2.083 413 R HA -0.225 4.115 4.340 0.000 0.000 0.237 413 R C 2.524 178.889 176.300 0.109 0.000 1.137 413 R CA 1.857 58.023 56.100 0.111 0.000 0.951 413 R CB -1.194 29.162 30.300 0.093 0.000 0.851 413 R HN 0.626 nan 8.270 nan 0.000 0.434 414 H N 0.147 119.253 119.070 0.060 0.000 2.352 414 H HA -0.218 4.338 4.556 0.000 0.000 0.299 414 H C 1.902 177.271 175.328 0.068 0.000 1.097 414 H CA 2.124 58.203 56.048 0.052 0.000 1.311 414 H CB -0.251 29.542 29.762 0.052 0.000 1.377 414 H HN 0.305 nan 8.280 nan 0.000 0.504 415 Y N 1.787 122.115 120.300 0.047 0.000 2.114 415 Y HA -0.171 4.379 4.550 0.000 0.000 0.284 415 Y C 2.438 178.272 175.900 -0.110 0.000 1.143 415 Y CA 1.707 59.795 58.100 -0.020 0.000 1.135 415 Y CB -0.070 38.399 38.460 0.016 0.000 0.980 415 Y HN -0.012 nan 8.280 nan 0.000 0.499 416 K N 0.615 120.967 120.400 -0.081 0.000 2.152 416 K HA -0.209 4.111 4.320 0.000 0.000 0.206 416 K C 2.201 178.650 176.600 -0.252 0.000 1.048 416 K CA 1.600 57.737 56.287 -0.251 0.000 0.933 416 K CB -0.511 31.896 32.500 -0.155 0.000 0.721 416 K HN 0.418 nan 8.250 nan 0.000 0.447 417 R N 0.545 120.931 120.500 -0.189 0.000 2.073 417 R HA -0.034 4.306 4.340 0.000 0.000 0.229 417 R C 2.176 178.341 176.300 -0.225 0.000 1.120 417 R CA 1.162 57.157 56.100 -0.176 0.000 0.967 417 R CB -0.148 30.066 30.300 -0.143 0.000 0.862 417 R HN 0.139 nan 8.270 nan 0.000 0.436 418 A N 1.175 123.812 122.820 -0.305 0.000 1.883 418 A HA -0.255 4.065 4.320 0.000 0.000 0.217 418 A C 2.040 179.468 177.584 -0.260 0.000 1.186 418 A CA 1.820 53.688 52.037 -0.283 0.000 0.624 418 A CB -0.643 18.174 19.000 -0.306 0.000 0.822 418 A HN 0.603 nan 8.150 nan 0.000 0.444 419 E N -0.560 119.429 120.200 -0.352 0.000 2.015 419 E HA -0.183 4.167 4.350 0.000 0.000 0.191 419 E C 2.135 178.604 176.600 -0.217 0.000 0.991 419 E CA 2.044 58.249 56.400 -0.325 0.000 0.802 419 E CB -0.228 29.192 29.700 -0.468 0.000 0.759 419 E HN 0.697 nan 8.360 nan 0.000 0.447 420 T N -2.063 112.368 114.554 -0.206 0.000 3.055 420 T HA 0.024 4.375 4.350 0.000 0.000 0.265 420 T C 1.741 176.380 174.700 -0.102 0.000 1.111 420 T CA 0.849 62.866 62.100 -0.139 0.000 1.118 420 T CB 0.390 69.183 68.868 -0.125 0.000 0.909 420 T HN 0.035 nan 8.240 nan 0.000 0.501 421 V N 1.165 121.014 119.914 -0.109 0.000 2.743 421 V HA 0.131 4.251 4.120 0.000 0.000 0.237 421 V C 1.939 177.986 176.094 -0.078 0.000 1.113 421 V CA 0.863 63.115 62.300 -0.081 0.000 1.141 421 V CB 0.154 31.932 31.823 -0.075 0.000 0.873 421 V HN 0.320 nan 8.190 nan 0.000 0.486 422 D N 0.591 120.934 120.400 -0.096 0.000 2.349 422 D HA 0.153 4.793 4.640 0.000 0.000 0.215 422 D C 1.709 177.961 176.300 -0.080 0.000 1.016 422 D CA 1.060 55.011 54.000 -0.081 0.000 0.870 422 D CB 0.258 41.006 40.800 -0.087 0.000 0.917 422 D HN 0.480 nan 8.370 nan 0.000 0.524 423 G N 1.422 110.164 108.800 -0.096 0.000 2.283 423 G HA2 -0.329 3.631 3.960 0.000 0.000 0.280 423 G HA3 -0.329 3.631 3.960 0.000 0.000 0.280 423 G C 0.138 174.986 174.900 -0.087 0.000 1.029 423 G CA 0.550 45.597 45.100 -0.089 0.000 0.840 423 G HN 0.325 nan 8.290 nan 0.000 0.505 424 K N -1.318 119.018 120.400 -0.108 0.000 2.443 424 K HA 0.673 4.993 4.320 0.000 0.000 0.251 424 K C -0.257 176.271 176.600 -0.120 0.000 0.972 424 K CA -1.102 55.131 56.287 -0.089 0.000 0.833 424 K CB 2.684 35.145 32.500 -0.065 0.000 1.317 424 K HN 0.005 nan 8.250 nan 0.000 0.441 425 V N 1.573 121.445 119.914 -0.071 0.000 2.465 425 V HA 0.221 4.341 4.120 0.000 0.000 0.279 425 V C -0.698 175.401 176.094 0.007 0.000 1.045 425 V CA -0.045 62.227 62.300 -0.046 0.000 0.938 425 V CB 1.210 33.045 31.823 0.021 0.000 0.986 425 V HN 0.732 nan 8.190 nan 0.000 0.467 426 D N 2.791 123.225 120.400 0.057 0.000 2.365 426 D HA 0.181 4.821 4.640 0.000 0.000 0.235 426 D C 0.413 176.881 176.300 0.281 0.000 1.368 426 D CA -0.168 53.911 54.000 0.131 0.000 1.001 426 D CB 1.837 42.686 40.800 0.081 0.000 1.364 426 D HN 0.604 nan 8.370 nan 0.000 0.577 427 T N 0.599 115.288 114.554 0.225 0.000 3.176 427 T HA 0.166 4.516 4.350 0.000 0.000 0.263 427 T C 1.496 176.260 174.700 0.108 0.000 1.021 427 T CA -0.370 61.844 62.100 0.191 0.000 0.905 427 T CB 0.325 69.255 68.868 0.104 0.000 1.057 427 T HN 0.220 nan 8.240 nan 0.000 0.558 428 R N 1.118 121.687 120.500 0.114 0.000 2.083 428 R HA -0.038 4.302 4.340 0.000 0.000 0.237 428 R C 2.494 178.773 176.300 -0.036 0.000 1.137 428 R CA 1.742 57.861 56.100 0.031 0.000 0.951 428 R CB -0.723 29.591 30.300 0.024 0.000 0.851 428 R HN 0.526 nan 8.270 nan 0.000 0.434 429 A N 0.812 123.579 122.820 -0.088 0.000 1.930 429 A HA -0.081 4.239 4.320 0.000 0.000 0.217 429 A C 2.251 179.809 177.584 -0.043 0.000 1.175 429 A CA 0.863 52.815 52.037 -0.142 0.000 0.627 429 A CB -0.363 18.478 19.000 -0.264 0.000 0.815 429 A HN 0.273 nan 8.150 nan 0.000 0.443 430 L N -0.816 120.405 121.223 -0.004 0.000 2.027 430 L HA -0.194 4.146 4.340 0.000 0.000 0.206 430 L C 2.552 179.401 176.870 -0.036 0.000 1.074 430 L CA 1.730 56.544 54.840 -0.043 0.000 0.745 430 L CB -0.690 41.303 42.059 -0.111 0.000 0.898 430 L HN 0.447 nan 8.230 nan 0.000 0.433 431 E N -0.063 120.124 120.200 -0.021 0.000 2.153 431 E HA -0.277 4.073 4.350 0.000 0.000 0.194 431 E C 2.005 178.597 176.600 -0.014 0.000 0.988 431 E CA 1.117 57.510 56.400 -0.013 0.000 0.811 431 E CB -0.010 29.688 29.700 -0.002 0.000 0.746 431 E HN 0.431 nan 8.360 nan 0.000 0.466 432 E N 0.504 120.690 120.200 -0.022 0.000 2.204 432 E HA -0.143 4.207 4.350 0.000 0.000 0.194 432 E C 1.762 178.352 176.600 -0.017 0.000 0.989 432 E CA 1.348 57.733 56.400 -0.024 0.000 0.824 432 E CB 0.308 29.983 29.700 -0.041 0.000 0.756 432 E HN 0.253 nan 8.360 nan 0.000 0.477 433 V N -3.950 115.954 119.914 -0.017 0.000 3.621 433 V HA 0.458 4.578 4.120 0.000 0.000 0.285 433 V C 1.112 177.207 176.094 0.002 0.000 1.346 433 V CA 0.326 62.622 62.300 -0.007 0.000 1.104 433 V CB 0.246 32.064 31.823 -0.009 0.000 0.913 433 V HN 0.247 nan 8.190 nan 0.000 0.432 434 G N 0.897 109.695 108.800 -0.002 0.000 2.149 434 G HA2 -0.192 3.768 3.960 0.000 0.000 0.235 434 G HA3 -0.192 3.768 3.960 0.000 0.000 0.235 434 G C -0.307 174.598 174.900 0.009 0.000 1.018 434 G CA 0.380 45.484 45.100 0.007 0.000 0.728 434 G HN 0.565 nan 8.290 nan 0.000 0.508 435 L N 0.749 121.963 121.223 -0.014 0.000 2.334 435 L HA 0.757 5.097 4.340 0.000 0.000 0.273 435 L C 1.138 177.973 176.870 -0.058 0.000 1.013 435 L CA -0.513 54.310 54.840 -0.028 0.000 0.816 435 L CB 1.944 43.962 42.059 -0.068 0.000 1.278 435 L HN 0.358 nan 8.230 nan 0.000 0.431 436 T N -3.058 111.466 114.554 -0.051 0.000 2.912 436 T HA 0.268 4.619 4.350 0.000 0.000 0.280 436 T C 0.771 175.378 174.700 -0.154 0.000 0.989 436 T CA -0.742 61.318 62.100 -0.067 0.000 0.995 436 T CB 1.638 70.498 68.868 -0.014 0.000 1.077 436 T HN 0.623 nan 8.240 nan 0.000 0.531 437 E N 0.410 120.508 120.200 -0.170 0.000 2.058 437 E HA -0.149 4.201 4.350 0.000 0.000 0.194 437 E C 2.454 178.965 176.600 -0.149 0.000 0.997 437 E CA 1.244 57.476 56.400 -0.281 0.000 0.801 437 E CB -0.441 29.205 29.700 -0.090 0.000 0.746 437 E HN 0.778 nan 8.360 nan 0.000 0.450 438 A N 1.298 124.097 122.820 -0.035 0.000 1.883 438 A HA -0.300 4.020 4.320 0.000 0.000 0.217 438 A C 2.070 179.684 177.584 0.049 0.000 1.186 438 A CA 1.709 53.765 52.037 0.033 0.000 0.624 438 A CB -0.590 18.446 19.000 0.060 0.000 0.822 438 A HN 0.214 nan 8.150 nan 0.000 0.444 439 Q N -0.859 118.965 119.800 0.040 0.000 2.084 439 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 439 Q C 2.436 178.349 176.000 -0.144 0.000 0.978 439 Q CA 1.389 57.239 55.803 0.078 0.000 0.844 439 Q CB -0.382 28.421 28.738 0.109 0.000 0.898 439 Q HN 0.707 nan 8.270 nan 0.000 0.426 440 A N 0.971 123.673 122.820 -0.198 0.000 1.898 440 A HA -0.230 4.090 4.320 0.000 0.000 0.216 440 A C 1.955 179.479 177.584 -0.100 0.000 1.181 440 A CA 1.350 53.237 52.037 -0.250 0.000 0.620 440 A CB -0.420 18.318 19.000 -0.436 0.000 0.819 440 A HN 0.334 nan 8.150 nan 0.000 0.442 441 Q N -0.925 118.865 119.800 -0.017 0.000 2.170 441 Q HA -0.184 4.156 4.340 0.000 0.000 0.203 441 Q C 2.057 178.153 176.000 0.159 0.000 0.976 441 Q CA 1.482 57.357 55.803 0.120 0.000 0.858 441 Q CB -0.105 28.709 28.738 0.127 0.000 0.907 441 Q HN 0.830 nan 8.270 nan 0.000 0.433 442 E N 0.490 120.762 120.200 0.121 0.000 2.072 442 E HA -0.136 4.214 4.350 0.000 0.000 0.190 442 E C 1.979 178.639 176.600 0.100 0.000 0.982 442 E CA 0.540 57.087 56.400 0.245 0.000 0.803 442 E CB 0.083 30.034 29.700 0.417 0.000 0.755 442 E HN 0.321 nan 8.360 nan 0.000 0.453 443 M N -0.263 119.100 119.600 -0.395 0.000 2.080 443 M HA -0.221 4.259 4.480 0.000 0.000 0.260 443 M C 2.196 178.378 176.300 -0.197 0.000 1.068 443 M CA 1.630 56.457 55.300 -0.788 0.000 1.109 443 M CB -0.411 31.668 32.600 -0.869 0.000 1.342 443 M HN 0.253 nan 8.290 nan 0.000 0.405 444 Y N 0.700 120.918 120.300 -0.137 0.000 2.207 444 Y HA -0.297 4.253 4.550 0.000 0.000 0.287 444 Y C 2.564 178.475 175.900 0.019 0.000 1.156 444 Y CA 1.995 60.077 58.100 -0.030 0.000 1.182 444 Y CB -0.230 38.236 38.460 0.011 0.000 0.979 444 Y HN 0.127 nan 8.280 nan 0.000 0.521 445 R N -0.985 119.553 120.500 0.063 0.000 2.070 445 R HA -0.228 4.112 4.340 0.000 0.000 0.233 445 R C 1.859 178.091 176.300 -0.112 0.000 1.137 445 R CA 2.233 58.310 56.100 -0.037 0.000 0.945 445 R CB -0.836 29.490 30.300 0.043 0.000 0.845 445 R HN 0.461 nan 8.270 nan 0.000 0.430 446 Y N 0.398 120.710 120.300 0.019 0.000 2.286 446 Y HA -0.045 4.505 4.550 0.000 0.000 0.293 446 Y C 2.127 178.075 175.900 0.081 0.000 1.124 446 Y CA 1.049 59.206 58.100 0.095 0.000 1.178 446 Y CB 0.102 38.669 38.460 0.179 0.000 1.010 446 Y HN 0.034 nan 8.280 nan 0.000 0.536 447 L N -1.632 119.649 121.223 0.097 0.000 2.102 447 L HA -0.015 4.325 4.340 0.000 0.000 0.202 447 L C 2.491 179.354 176.870 -0.011 0.000 1.076 447 L CA 0.886 55.763 54.840 0.063 0.000 0.761 447 L CB -0.637 41.411 42.059 -0.018 0.000 0.921 447 L HN 0.147 nan 8.230 nan 0.000 0.444 448 A N 0.284 122.977 122.820 -0.211 0.000 1.843 448 A HA -0.036 4.284 4.320 0.000 0.000 0.213 448 A C 2.106 179.521 177.584 -0.283 0.000 1.239 448 A CA 0.718 52.562 52.037 -0.321 0.000 0.606 448 A CB -0.442 18.114 19.000 -0.739 0.000 0.903 448 A HN 0.150 nan 8.150 nan 0.000 0.455 449 I N -0.317 120.017 120.570 -0.393 0.000 2.179 449 I HA -0.113 4.057 4.170 0.000 0.000 0.242 449 I C 1.827 177.864 176.117 -0.132 0.000 1.088 449 I CA 1.306 62.473 61.300 -0.222 0.000 1.357 449 I CB -1.827 36.054 38.000 -0.198 0.000 1.051 449 I HN 0.561 nan 8.210 nan 0.000 0.409 450 A N 2.097 124.847 122.820 -0.117 0.000 2.415 450 A HA -0.275 4.045 4.320 0.000 0.000 0.292 450 A C 0.420 177.931 177.584 -0.122 0.000 1.452 450 A CA 0.554 52.547 52.037 -0.073 0.000 0.750 450 A CB -2.706 16.279 19.000 -0.024 0.000 1.099 450 A HN 0.677 nan 8.150 nan 0.000 0.391 451 N N -1.094 117.531 118.700 -0.126 0.000 2.395 451 N HA 0.192 4.932 4.740 0.000 0.000 0.246 451 N C 0.976 176.431 175.510 -0.091 0.000 1.246 451 N CA 0.431 53.434 53.050 -0.078 0.000 0.879 451 N CB 0.114 38.560 38.487 -0.067 0.000 1.098 451 N HN 0.574 nan 8.380 nan 0.000 0.444 452 Y N 1.847 122.054 120.300 -0.154 0.000 2.151 452 Y HA -0.293 4.257 4.550 0.000 0.000 0.284 452 Y C 2.299 178.111 175.900 -0.147 0.000 1.166 452 Y CA 1.796 59.792 58.100 -0.172 0.000 1.163 452 Y CB 0.036 38.484 38.460 -0.021 0.000 0.974 452 Y HN 0.645 nan 8.280 nan 0.000 0.511 453 E N -0.966 119.298 120.200 0.106 0.000 2.347 453 E HA -0.177 4.173 4.350 0.000 0.000 0.196 453 E C 0.860 177.438 176.600 -0.037 0.000 1.008 453 E CA 1.400 57.836 56.400 0.060 0.000 0.852 453 E CB -0.285 29.475 29.700 0.101 0.000 0.783 453 E HN 0.537 nan 8.360 nan 0.000 0.505 454 D N 0.772 121.104 120.400 -0.114 0.000 2.355 454 D HA 0.079 4.719 4.640 0.000 0.000 0.206 454 D C 1.907 178.232 176.300 0.042 0.000 1.010 454 D CA 0.207 54.162 54.000 -0.075 0.000 0.875 454 D CB 0.102 40.680 40.800 -0.371 0.000 0.966 454 D HN 0.194 nan 8.370 nan 0.000 0.512 455 R N -0.192 120.122 120.500 -0.310 0.000 2.100 455 R HA 0.060 4.400 4.340 0.000 0.000 0.220 455 R C 0.004 175.997 176.300 -0.511 0.000 1.091 455 R CA 0.615 56.347 56.100 -0.614 0.000 0.986 455 R CB 0.166 29.599 30.300 -1.445 0.000 0.888 455 R HN 0.073 nan 8.270 nan 0.000 0.444 456 F N 0.083 119.919 119.950 -0.191 0.000 2.445 456 F HA 0.323 4.850 4.527 0.000 0.000 0.348 456 F C -0.214 175.532 175.800 -0.090 0.000 1.125 456 F CA -1.375 56.515 58.000 -0.183 0.000 0.983 456 F CB 1.781 40.558 39.000 -0.372 0.000 1.198 456 F HN -0.391 nan 8.300 nan 0.000 0.436 457 V N 4.298 124.305 119.914 0.155 0.000 2.320 457 V HA 0.273 4.393 4.120 0.000 0.000 0.257 457 V C -0.409 175.738 176.094 0.089 0.000 0.996 457 V CA -0.590 61.775 62.300 0.107 0.000 0.928 457 V CB 0.844 32.727 31.823 0.100 0.000 1.169 457 V HN 0.496 nan 8.190 nan 0.000 0.475 458 V N 5.894 125.856 119.914 0.080 0.000 2.364 458 V HA 0.420 4.540 4.120 0.000 0.000 0.272 458 V C -1.549 174.573 176.094 0.047 0.000 1.036 458 V CA -1.288 61.048 62.300 0.059 0.000 0.880 458 V CB 1.631 33.475 31.823 0.034 0.000 0.991 458 V HN 0.555 nan 8.190 nan 0.000 0.460 459 P HA 0.269 nan 4.420 nan 0.000 0.280 459 P C -0.268 177.047 177.300 0.025 0.000 1.272 459 P CA -0.421 62.705 63.100 0.044 0.000 0.819 459 P CB 1.322 33.061 31.700 0.064 0.000 1.122 460 S N -0.333 115.350 115.700 -0.028 0.000 2.576 460 S HA 0.096 4.566 4.470 0.000 0.000 0.276 460 S C 1.208 175.800 174.600 -0.013 0.000 1.339 460 S CA -0.268 57.860 58.200 -0.119 0.000 1.039 460 S CB -0.335 62.622 63.200 -0.404 0.000 0.902 460 S HN 0.363 nan 8.310 nan 0.000 0.516 461 S N 2.887 118.595 115.700 0.013 0.000 2.603 461 S HA 0.103 4.573 4.470 0.000 0.000 0.220 461 S C -0.095 174.601 174.600 0.160 0.000 0.967 461 S CA -0.042 58.214 58.200 0.094 0.000 0.920 461 S CB -0.462 62.787 63.200 0.082 0.000 0.773 461 S HN 0.865 nan 8.310 nan 0.000 0.529 462 H N 0.961 120.050 119.070 0.032 0.000 2.702 462 H HA -0.111 4.445 4.556 0.000 0.000 0.328 462 H C 0.639 175.986 175.328 0.032 0.000 1.111 462 H CA 0.428 56.493 56.048 0.028 0.000 1.109 462 H CB -0.956 28.817 29.762 0.018 0.000 1.606 462 H HN 0.460 nan 8.280 nan 0.000 0.399 463 R N 1.086 121.644 120.500 0.096 0.000 2.357 463 R HA -0.093 4.247 4.340 0.000 0.000 0.202 463 R C 1.978 178.328 176.300 0.084 0.000 1.047 463 R CA 1.093 57.243 56.100 0.084 0.000 1.034 463 R CB 0.193 30.535 30.300 0.069 0.000 0.875 463 R HN 0.599 nan 8.270 nan 0.000 0.473 464 E N 1.102 121.363 120.200 0.103 0.000 2.250 464 E HA -0.061 4.289 4.350 0.000 0.000 0.192 464 E C 0.463 177.110 176.600 0.079 0.000 0.986 464 E CA 0.304 56.761 56.400 0.093 0.000 0.849 464 E CB -0.057 29.705 29.700 0.104 0.000 0.797 464 E HN 0.247 nan 8.360 nan 0.000 0.482 465 L N 1.395 122.668 121.223 0.083 0.000 2.455 465 L HA 0.192 4.532 4.340 0.000 0.000 0.272 465 L C 1.044 177.932 176.870 0.030 0.000 1.174 465 L CA 0.437 55.303 54.840 0.044 0.000 0.869 465 L CB 0.597 42.670 42.059 0.023 0.000 1.130 465 L HN 0.284 nan 8.230 nan 0.000 0.474 466 A N 2.669 125.499 122.820 0.017 0.000 2.861 466 A HA -0.226 4.094 4.320 0.000 0.000 0.261 466 A C 0.584 178.178 177.584 0.017 0.000 1.351 466 A CA 1.649 53.693 52.037 0.011 0.000 0.904 466 A CB -1.424 17.578 19.000 0.003 0.000 1.076 466 A HN 0.862 nan 8.150 nan 0.000 0.729 467 R N -1.652 118.865 120.500 0.028 0.000 3.003 467 R HA 0.666 5.006 4.340 0.000 0.000 0.251 467 R C -0.751 175.576 176.300 0.044 0.000 1.265 467 R CA -0.775 55.345 56.100 0.033 0.000 1.026 467 R CB 0.889 31.212 30.300 0.038 0.000 1.307 467 R HN 0.365 nan 8.270 nan 0.000 0.475 468 E N 0.605 120.837 120.200 0.052 0.000 2.795 468 E HA 0.228 4.578 4.350 0.000 0.000 0.226 468 E C -0.147 176.511 176.600 0.097 0.000 1.088 468 E CA -0.227 56.218 56.400 0.076 0.000 0.812 468 E CB 1.577 31.318 29.700 0.069 0.000 1.328 468 E HN 0.689 nan 8.360 nan 0.000 0.410 469 A N 2.445 125.330 122.820 0.109 0.000 2.019 469 A HA -0.193 4.127 4.320 0.000 0.000 0.219 469 A C 1.666 179.339 177.584 0.148 0.000 1.164 469 A CA 1.003 53.108 52.037 0.113 0.000 0.644 469 A CB -0.314 18.751 19.000 0.109 0.000 0.805 469 A HN 0.564 nan 8.150 nan 0.000 0.449 470 F N 1.621 121.587 119.950 0.027 0.000 2.031 470 F HA -0.075 4.452 4.527 0.000 0.000 0.295 470 F C -0.402 175.417 175.800 0.031 0.000 1.133 470 F CA 1.884 59.900 58.000 0.027 0.000 1.188 470 F CB -0.932 38.081 39.000 0.021 0.000 0.974 470 F HN 0.177 nan 8.300 nan 0.000 0.473 471 P HA -0.205 nan 4.420 nan 0.000 0.220 471 P C 1.314 178.578 177.300 -0.060 0.000 1.148 471 P CA 1.719 64.777 63.100 -0.070 0.000 0.803 471 P CB -0.244 31.477 31.700 0.035 0.000 0.782 472 E N 0.747 120.942 120.200 -0.009 0.000 2.072 472 E HA -0.175 4.175 4.350 0.000 0.000 0.190 472 E C 2.252 178.848 176.600 -0.006 0.000 0.982 472 E CA 0.837 57.245 56.400 0.014 0.000 0.803 472 E CB -0.229 29.495 29.700 0.039 0.000 0.755 472 E HN -0.032 nan 8.360 nan 0.000 0.453 473 K N 0.667 121.043 120.400 -0.041 0.000 2.103 473 K HA -0.185 4.135 4.320 0.000 0.000 0.207 473 K C 1.458 178.009 176.600 -0.081 0.000 1.048 473 K CA 1.441 57.695 56.287 -0.055 0.000 0.930 473 K CB -0.164 32.301 32.500 -0.058 0.000 0.716 473 K HN 0.127 nan 8.250 nan 0.000 0.444 474 N N -0.197 118.403 118.700 -0.167 0.000 2.270 474 N HA -0.061 4.679 4.740 0.000 0.000 0.181 474 N C 1.563 177.105 175.510 0.054 0.000 1.016 474 N CA 1.447 54.422 53.050 -0.126 0.000 0.870 474 N CB 0.048 38.372 38.487 -0.272 0.000 0.979 474 N HN 0.433 nan 8.380 nan 0.000 0.431 475 G N -0.043 108.802 108.800 0.075 0.000 3.274 475 G HA2 0.071 4.031 3.960 0.000 0.000 0.250 475 G HA3 0.071 4.031 3.960 0.000 0.000 0.250 475 G C 0.524 175.599 174.900 0.292 0.000 1.024 475 G CA -0.124 45.107 45.100 0.219 0.000 0.840 475 G HN 0.397 nan 8.290 nan 0.000 0.522 476 C N -0.302 119.082 119.300 0.141 0.000 2.676 476 C HA 0.662 5.122 4.460 0.000 0.000 0.416 476 C C 1.905 176.875 174.990 -0.034 0.000 1.299 476 C CA 0.419 59.485 59.018 0.079 0.000 2.048 476 C CB 0.406 28.171 27.740 0.041 0.000 2.713 476 C HN 1.328 nan 8.230 nan 0.000 0.624 477 G N 1.517 110.258 108.800 -0.098 0.000 2.284 477 G HA2 -0.220 3.740 3.960 0.000 0.000 0.230 477 G HA3 -0.220 3.740 3.960 0.000 0.000 0.230 477 G C -0.118 174.545 174.900 -0.395 0.000 1.021 477 G CA 0.235 45.179 45.100 -0.260 0.000 0.619 477 G HN 0.801 nan 8.290 nan 0.000 0.510 478 F N 3.331 123.086 119.950 -0.326 0.000 2.651 478 F HA 0.404 4.931 4.527 0.000 0.000 0.347 478 F C 1.636 176.994 175.800 -0.737 0.000 1.284 478 F CA 0.782 58.372 58.000 -0.683 0.000 1.175 478 F CB 0.462 39.064 39.000 -0.663 0.000 1.542 478 F HN 0.111 nan 8.300 nan 0.000 0.661 479 T N -1.194 113.092 114.554 -0.446 0.000 4.099 479 T HA 0.078 4.428 4.350 0.000 0.000 0.223 479 T C 1.040 175.665 174.700 -0.125 0.000 0.968 479 T CA -0.260 61.681 62.100 -0.264 0.000 0.966 479 T CB -0.899 67.861 68.868 -0.181 0.000 1.328 479 T HN 0.237 nan 8.240 nan 0.000 0.783 480 F N 1.724 121.706 119.950 0.052 0.000 2.558 480 F HA 0.335 4.862 4.527 0.000 0.000 0.298 480 F C 1.965 177.781 175.800 0.027 0.000 1.119 480 F CA -0.338 57.688 58.000 0.043 0.000 1.451 480 F CB -0.765 38.268 39.000 0.056 0.000 1.091 480 F HN 0.678 nan 8.300 nan 0.000 0.563 481 G N 1.222 110.124 108.800 0.171 0.000 2.683 481 G HA2 -0.213 3.747 3.960 0.000 0.000 0.234 481 G HA3 -0.213 3.747 3.960 0.000 0.000 0.234 481 G C 0.358 175.350 174.900 0.152 0.000 1.135 481 G CA 0.187 45.359 45.100 0.120 0.000 0.975 481 G HN 0.381 nan 8.290 nan 0.000 0.511 482 D N -0.291 120.208 120.400 0.164 0.000 2.348 482 D HA 0.258 4.899 4.640 0.000 0.000 0.216 482 D C 2.043 178.440 176.300 0.163 0.000 0.970 482 D CA 0.924 55.029 54.000 0.175 0.000 0.889 482 D CB -0.553 40.363 40.800 0.194 0.000 0.912 482 D HN 1.709 nan 8.370 nan 0.000 0.524 483 G N -0.513 108.380 108.800 0.155 0.000 2.180 483 G HA2 -0.365 3.595 3.960 0.000 0.000 0.263 483 G HA3 -0.365 3.595 3.960 0.000 0.000 0.263 483 G C 0.868 175.804 174.900 0.060 0.000 0.989 483 G CA 0.534 45.697 45.100 0.106 0.000 0.692 483 G HN 0.489 nan 8.290 nan 0.000 0.526 484 C N 0.044 119.414 119.300 0.116 0.000 3.183 484 C HA 0.401 4.861 4.460 0.000 0.000 0.285 484 C C 1.035 176.039 174.990 0.023 0.000 1.313 484 C CA -0.905 58.136 59.018 0.038 0.000 1.711 484 C CB -0.819 26.922 27.740 0.003 0.000 2.135 484 C HN 0.560 nan 8.230 nan 0.000 0.651 485 H N -0.275 118.795 119.070 -0.000 0.000 2.562 485 H HA 0.491 5.047 4.556 0.000 0.000 0.352 485 H C 1.320 176.647 175.328 -0.002 0.000 1.125 485 H CA 1.807 57.858 56.048 0.005 0.000 1.379 485 H CB 0.517 30.286 29.762 0.013 0.000 1.464 485 H HN 0.315 nan 8.280 nan 0.000 0.563 486 G N 1.319 110.166 108.800 0.079 0.000 2.194 486 G HA2 -0.258 3.702 3.960 0.000 0.000 0.236 486 G HA3 -0.258 3.702 3.960 0.000 0.000 0.236 486 G C 0.061 174.968 174.900 0.011 0.000 0.987 486 G CA 0.203 45.331 45.100 0.047 0.000 0.635 486 G HN 0.933 nan 8.290 nan 0.000 0.520 487 S N -0.827 114.870 115.700 -0.004 0.000 2.632 487 S HA 0.740 5.210 4.470 0.000 0.000 0.289 487 S C -0.007 174.584 174.600 -0.015 0.000 1.115 487 S CA -0.019 58.176 58.200 -0.008 0.000 0.889 487 S CB 2.375 65.573 63.200 -0.003 0.000 1.116 487 S HN -0.118 nan 8.310 nan 0.000 0.486 488 D N 1.314 121.710 120.400 -0.007 0.000 2.301 488 D HA 0.111 4.751 4.640 0.000 0.000 0.206 488 D C 0.688 176.992 176.300 0.006 0.000 0.979 488 D CA 1.020 55.016 54.000 -0.007 0.000 0.874 488 D CB -0.124 40.672 40.800 -0.007 0.000 0.968 488 D HN 0.796 nan 8.370 nan 0.000 0.510 489 T N -0.878 113.688 114.554 0.020 0.000 2.851 489 T HA 0.230 4.580 4.350 0.000 0.000 0.298 489 T C 0.991 175.721 174.700 0.049 0.000 0.977 489 T CA -0.463 61.665 62.100 0.047 0.000 1.126 489 T CB 2.000 70.914 68.868 0.076 0.000 0.916 489 T HN -0.164 nan 8.240 nan 0.000 0.529 490 K N 1.208 121.642 120.400 0.057 0.000 2.288 490 K HA 0.086 4.406 4.320 0.000 0.000 0.201 490 K C 0.521 177.144 176.600 0.038 0.000 1.048 490 K CA 0.127 56.435 56.287 0.035 0.000 0.956 490 K CB -0.046 32.474 32.500 0.033 0.000 0.746 490 K HN 0.704 nan 8.250 nan 0.000 0.461 491 F N 3.012 122.957 119.950 -0.009 0.000 2.529 491 F HA -0.005 4.522 4.527 0.000 0.000 0.365 491 F C -0.111 175.679 175.800 -0.017 0.000 1.102 491 F CA -0.162 57.834 58.000 -0.006 0.000 1.271 491 F CB 0.313 39.309 39.000 -0.006 0.000 1.120 491 F HN 0.103 nan 8.300 nan 0.000 0.579 492 N N 4.191 122.191 118.700 -1.167 0.000 2.324 492 N HA 0.275 5.015 4.740 0.000 0.000 0.285 492 N C -0.331 174.634 175.510 -0.908 0.000 1.076 492 N CA -0.948 51.625 53.050 -0.795 0.000 0.864 492 N CB 1.316 39.583 38.487 -0.367 0.000 1.632 492 N HN 0.567 nan 8.380 nan 0.000 0.478 493 L N 0.045 120.935 121.223 -0.555 0.000 2.127 493 L HA -0.052 4.288 4.340 0.000 0.000 0.211 493 L C 1.008 177.906 176.870 0.048 0.000 1.089 493 L CA 1.395 56.102 54.840 -0.221 0.000 0.757 493 L CB -0.457 41.542 42.059 -0.100 0.000 0.899 493 L HN 0.654 nan 8.230 nan 0.000 0.434 494 F N -0.412 119.453 119.950 -0.142 0.000 2.804 494 F HA 0.018 4.545 4.527 0.000 0.000 0.303 494 F C 0.954 176.698 175.800 -0.094 0.000 1.154 494 F CA -0.378 57.571 58.000 -0.085 0.000 1.401 494 F CB -0.258 38.709 39.000 -0.055 0.000 1.106 494 F HN 0.232 nan 8.300 nan 0.000 0.568 495 N N 1.333 120.043 118.700 0.017 0.000 2.705 495 N HA -0.239 4.501 4.740 0.000 0.000 0.255 495 N C -0.476 175.036 175.510 0.003 0.000 1.008 495 N CA 0.696 53.731 53.050 -0.025 0.000 0.742 495 N CB -0.871 37.625 38.487 0.015 0.000 0.906 495 N HN 0.265 nan 8.380 nan 0.000 0.541 496 S N -0.021 115.677 115.700 -0.004 0.000 2.806 496 S HA 0.870 5.340 4.470 0.000 0.000 0.315 496 S C -0.422 174.177 174.600 -0.001 0.000 1.127 496 S CA -0.697 57.516 58.200 0.021 0.000 0.918 496 S CB 1.206 64.449 63.200 0.071 0.000 1.240 496 S HN 0.409 nan 8.310 nan 0.000 0.552 497 R N 0.114 120.625 120.500 0.018 0.000 2.740 497 R HA 0.440 4.780 4.340 0.000 0.000 0.273 497 R C -1.014 175.303 176.300 0.027 0.000 0.998 497 R CA -0.873 55.232 56.100 0.009 0.000 0.900 497 R CB 1.408 31.712 30.300 0.006 0.000 1.223 497 R HN 0.571 nan 8.270 nan 0.000 0.466 498 R N 1.699 122.199 120.500 0.000 0.000 2.489 498 R HA 0.095 4.435 4.340 0.000 0.000 0.287 498 R C 1.204 177.524 176.300 0.033 0.000 1.053 498 R CA -0.174 55.923 56.100 -0.005 0.000 1.036 498 R CB 0.426 30.657 30.300 -0.115 0.000 0.966 498 R HN 0.461 nan 8.270 nan 0.000 0.432 499 I N 2.368 123.001 120.570 0.105 0.000 2.252 499 I HA -0.228 3.942 4.170 0.000 0.000 0.245 499 I C 1.168 177.310 176.117 0.042 0.000 1.102 499 I CA 1.564 62.917 61.300 0.088 0.000 1.385 499 I CB -0.803 37.284 38.000 0.145 0.000 1.064 499 I HN 0.623 nan 8.210 nan 0.000 0.414 500 D N 0.680 121.119 120.400 0.065 0.000 2.690 500 D HA 0.398 5.038 4.640 0.000 0.000 0.236 500 D C 0.202 176.498 176.300 -0.007 0.000 1.218 500 D CA -0.110 53.910 54.000 0.035 0.000 0.829 500 D CB -0.033 40.815 40.800 0.080 0.000 1.009 500 D HN 0.173 nan 8.370 nan 0.000 0.482 501 A N -0.237 122.575 122.820 -0.014 0.000 2.527 501 A HA 0.672 4.992 4.320 0.000 0.000 0.293 501 A C -1.281 176.303 177.584 -0.000 0.000 1.117 501 A CA -0.902 51.128 52.037 -0.012 0.000 0.723 501 A CB 1.175 20.156 19.000 -0.032 0.000 1.313 501 A HN 0.113 nan 8.150 nan 0.000 0.411 502 I N 1.085 121.664 120.570 0.014 0.000 2.328 502 I HA 0.321 4.491 4.170 0.000 0.000 0.287 502 I C -0.232 175.894 176.117 0.015 0.000 1.012 502 I CA 0.263 61.575 61.300 0.021 0.000 1.195 502 I CB 1.351 39.377 38.000 0.043 0.000 1.350 502 I HN 0.710 nan 8.210 nan 0.000 0.464 503 D N 3.434 123.840 120.400 0.011 0.000 2.389 503 D HA 0.084 4.724 4.640 0.000 0.000 0.206 503 D C 0.188 176.495 176.300 0.012 0.000 1.055 503 D CA 0.425 54.431 54.000 0.010 0.000 0.856 503 D CB 0.519 41.323 40.800 0.007 0.000 0.957 503 D HN 0.180 nan 8.370 nan 0.000 0.509 504 V N 2.630 122.553 119.914 0.014 0.000 2.338 504 V HA 0.139 4.259 4.120 0.000 0.000 0.255 504 V C 0.646 176.750 176.094 0.016 0.000 1.082 504 V CA -0.453 61.855 62.300 0.014 0.000 0.951 504 V CB 0.065 31.896 31.823 0.013 0.000 1.102 504 V HN 0.223 nan 8.190 nan 0.000 0.489 505 T N 2.056 116.619 114.554 0.015 0.000 2.930 505 T HA 0.192 4.542 4.350 0.000 0.000 0.306 505 T C 0.488 175.196 174.700 0.013 0.000 1.045 505 T CA -0.278 61.831 62.100 0.015 0.000 1.134 505 T CB 1.139 70.015 68.868 0.013 0.000 0.961 505 T HN 0.589 nan 8.240 nan 0.000 0.545 506 S N 1.586 117.294 115.700 0.013 0.000 2.549 506 S HA 0.134 4.604 4.470 0.000 0.000 0.286 506 S C 0.978 175.582 174.600 0.008 0.000 1.314 506 S CA -0.667 57.539 58.200 0.011 0.000 1.062 506 S CB 0.098 63.303 63.200 0.009 0.000 0.865 506 S HN 0.692 nan 8.310 nan 0.000 0.498 507 K N 2.754 123.158 120.400 0.007 0.000 2.358 507 K HA 0.083 4.403 4.320 0.000 0.000 0.197 507 K C 1.419 178.021 176.600 0.003 0.000 1.025 507 K CA 0.434 56.724 56.287 0.005 0.000 1.104 507 K CB -0.059 32.444 32.500 0.006 0.000 0.855 507 K HN 0.809 nan 8.250 nan 0.000 0.531 508 T N -1.403 113.153 114.554 0.003 0.000 3.206 508 T HA 0.194 4.544 4.350 0.000 0.000 0.253 508 T C 0.175 174.875 174.700 -0.001 0.000 1.042 508 T CA -0.335 61.766 62.100 0.001 0.000 0.931 508 T CB 0.001 68.870 68.868 0.000 0.000 1.029 508 T HN 0.335 nan 8.240 nan 0.000 0.564 509 E N 0.000 120.200 120.200 0.000 0.000 2.725 509 E HA 0.000 4.350 4.350 0.000 0.000 0.291 509 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 509 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 509 E HN 0.000 nan 8.360 nan 0.000 0.440