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 3ir5_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 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 K N 5.856 126.237 120.400 -0.031 0.000 2.616 2 K HA 0.574 4.894 4.320 0.000 0.000 0.241 2 K C -1.076 175.460 176.600 -0.107 0.000 0.961 2 K CA -0.531 55.723 56.287 -0.055 0.000 0.942 2 K CB 1.657 34.134 32.500 -0.039 0.000 1.153 2 K HN 0.719 nan 8.250 nan 0.000 0.452 3 I N 3.137 123.632 120.570 -0.125 0.000 2.496 3 I HA 0.214 4.384 4.170 0.000 0.000 0.285 3 I C 0.362 176.309 176.117 -0.284 0.000 1.080 3 I CA 0.028 61.209 61.300 -0.197 0.000 1.404 3 I CB 0.609 38.527 38.000 -0.138 0.000 1.403 3 I HN 0.360 nan 8.210 nan 0.000 0.539 4 R N 3.445 123.625 120.500 -0.533 0.000 2.808 4 R HA 0.592 4.932 4.340 0.000 0.000 0.272 4 R C -1.025 174.937 176.300 -0.564 0.000 0.995 4 R CA -0.687 55.080 56.100 -0.555 0.000 0.917 4 R CB 2.463 32.354 30.300 -0.680 0.000 1.217 4 R HN 0.775 nan 8.270 nan 0.000 0.471 5 S N 0.388 115.952 115.700 -0.226 0.000 2.638 5 S HA 0.612 5.082 4.470 0.000 0.000 0.302 5 S C -0.972 173.678 174.600 0.082 0.000 1.096 5 S CA -0.827 57.337 58.200 -0.059 0.000 0.953 5 S CB 2.510 65.677 63.200 -0.055 0.000 1.107 5 S HN 0.623 nan 8.310 nan 0.000 0.503 6 Q N 0.395 120.243 119.800 0.080 0.000 2.479 6 Q HA 0.501 4.841 4.340 0.000 0.000 0.276 6 Q C -2.236 173.735 176.000 -0.047 0.000 0.989 6 Q CA -0.854 54.962 55.803 0.023 0.000 0.864 6 Q CB 1.962 30.726 28.738 0.042 0.000 1.444 6 Q HN 0.666 nan 8.270 nan 0.000 0.388 7 V N 2.879 122.751 119.914 -0.070 0.000 2.368 7 V HA 0.562 4.682 4.120 0.000 0.000 0.266 7 V C 0.695 176.730 176.094 -0.099 0.000 1.045 7 V CA 0.317 62.609 62.300 -0.012 0.000 0.899 7 V CB 0.579 32.489 31.823 0.145 0.000 1.006 7 V HN 0.761 nan 8.190 nan 0.000 0.470 8 G N 4.141 112.886 108.800 -0.091 0.000 2.522 8 G HA2 0.678 4.638 3.960 0.000 0.000 0.304 8 G HA3 0.678 4.638 3.960 0.000 0.000 0.304 8 G C -0.755 174.177 174.900 0.053 0.000 1.210 8 G CA -0.675 44.356 45.100 -0.115 0.000 0.960 8 G HN 0.605 nan 8.290 nan 0.000 0.497 9 M N 0.331 119.976 119.600 0.075 0.000 2.386 9 M HA 0.587 5.067 4.480 0.000 0.000 0.293 9 M C -1.744 174.612 176.300 0.092 0.000 1.120 9 M CA -0.669 54.723 55.300 0.154 0.000 0.909 9 M CB 2.341 35.092 32.600 0.252 0.000 1.661 9 M HN 0.270 nan 8.290 nan 0.000 0.452 10 V N 5.388 125.379 119.914 0.128 0.000 2.487 10 V HA 0.529 4.649 4.120 0.000 0.000 0.298 10 V C -1.058 175.118 176.094 0.136 0.000 1.028 10 V CA -0.658 61.711 62.300 0.115 0.000 0.860 10 V CB 1.972 33.867 31.823 0.119 0.000 0.991 10 V HN 0.757 nan 8.190 nan 0.000 0.427 11 L N 4.240 125.447 121.223 -0.027 0.000 2.313 11 L HA 0.515 4.855 4.340 0.000 0.000 0.283 11 L C 0.192 177.144 176.870 0.136 0.000 1.013 11 L CA -0.239 54.614 54.840 0.021 0.000 0.816 11 L CB 1.447 43.405 42.059 -0.169 0.000 1.236 11 L HN 0.526 nan 8.230 nan 0.000 0.419 12 N N 3.287 122.120 118.700 0.221 0.000 2.555 12 N HA 0.188 4.928 4.740 0.000 0.000 0.244 12 N C 0.821 176.454 175.510 0.206 0.000 1.114 12 N CA 0.029 53.208 53.050 0.215 0.000 0.963 12 N CB 0.544 39.178 38.487 0.245 0.000 1.276 12 N HN 0.630 nan 8.380 nan 0.000 0.510 13 L N 1.220 122.580 121.223 0.228 0.000 2.187 13 L HA -0.156 4.184 4.340 0.000 0.000 0.213 13 L C 1.533 178.511 176.870 0.179 0.000 1.100 13 L CA 0.970 55.949 54.840 0.231 0.000 0.765 13 L CB -0.244 41.961 42.059 0.243 0.000 0.904 13 L HN 0.476 nan 8.230 nan 0.000 0.437 14 D N 0.552 121.042 120.400 0.149 0.000 2.178 14 D HA -0.189 4.452 4.640 0.000 0.000 0.201 14 D C 2.003 178.380 176.300 0.127 0.000 0.980 14 D CA 1.359 55.431 54.000 0.120 0.000 0.842 14 D CB 0.179 41.039 40.800 0.099 0.000 0.948 14 D HN 0.171 nan 8.370 nan 0.000 0.472 15 K N -0.818 119.666 120.400 0.140 0.000 2.393 15 K HA 0.124 4.444 4.320 0.000 0.000 0.193 15 K C 0.218 176.900 176.600 0.136 0.000 1.026 15 K CA -0.286 56.078 56.287 0.129 0.000 1.064 15 K CB 0.271 32.845 32.500 0.124 0.000 0.833 15 K HN 0.127 nan 8.250 nan 0.000 0.521 16 C N 2.394 121.794 119.300 0.167 0.000 2.633 16 C HA 0.102 4.562 4.460 0.000 0.000 0.415 16 C C 1.634 176.745 174.990 0.202 0.000 1.393 16 C CA -0.563 58.559 59.018 0.172 0.000 1.700 16 C CB -0.862 27.010 27.740 0.220 0.000 2.541 16 C HN 0.511 nan 8.230 nan 0.000 0.603 17 I N 3.785 124.409 120.570 0.090 0.000 3.904 17 I HA 0.334 4.504 4.170 0.000 0.000 0.333 17 I C 1.398 177.370 176.117 -0.242 0.000 1.361 17 I CA 0.436 61.767 61.300 0.051 0.000 1.116 17 I CB -0.827 37.194 38.000 0.035 0.000 1.028 17 I HN 0.847 nan 8.210 nan 0.000 0.398 18 G N 2.588 111.063 108.800 -0.541 0.000 2.341 18 G HA2 -0.353 3.607 3.960 0.000 0.000 0.292 18 G HA3 -0.353 3.607 3.960 0.000 0.000 0.292 18 G C 0.836 175.449 174.900 -0.478 0.000 1.021 18 G CA 0.549 44.950 45.100 -1.165 0.000 0.905 18 G HN 0.854 nan 8.290 nan 0.000 0.508 19 C N -3.340 115.835 119.300 -0.209 0.000 2.533 19 C HA 0.339 4.799 4.460 0.000 0.000 0.272 19 C C 1.729 176.792 174.990 0.122 0.000 1.371 19 C CA 0.928 59.930 59.018 -0.027 0.000 1.758 19 C CB -0.701 27.027 27.740 -0.020 0.000 1.972 19 C HN 0.882 nan 8.230 nan 0.000 0.522 20 H N -0.266 118.754 119.070 -0.083 0.000 3.415 20 H HA -0.185 4.371 4.556 0.000 0.000 0.213 20 H C 1.410 176.742 175.328 0.007 0.000 1.091 20 H CA 1.353 57.378 56.048 -0.038 0.000 1.182 20 H CB -2.089 27.630 29.762 -0.073 0.000 1.160 20 H HN 0.598 nan 8.280 nan 0.000 0.319 21 T N 0.346 114.953 114.554 0.088 0.000 2.699 21 T HA -0.239 4.111 4.350 0.000 0.000 0.268 21 T C 2.362 177.109 174.700 0.078 0.000 1.036 21 T CA 2.000 64.143 62.100 0.071 0.000 1.147 21 T CB -0.683 68.211 68.868 0.043 0.000 0.862 21 T HN 0.778 nan 8.240 nan 0.000 0.446 22 C N 1.596 120.937 119.300 0.068 0.000 2.413 22 C HA -0.068 4.392 4.460 0.000 0.000 0.277 22 C C 2.947 178.013 174.990 0.128 0.000 1.265 22 C CA 0.625 59.691 59.018 0.080 0.000 1.752 22 C CB -1.590 26.191 27.740 0.069 0.000 1.998 22 C HN 0.405 nan 8.230 nan 0.000 0.489 23 S N 1.308 117.107 115.700 0.166 0.000 2.387 23 S HA -0.063 4.407 4.470 0.000 0.000 0.226 23 S C 1.984 176.777 174.600 0.321 0.000 1.026 23 S CA 1.499 59.869 58.200 0.285 0.000 0.972 23 S CB -0.387 63.000 63.200 0.312 0.000 0.814 23 S HN 0.604 nan 8.310 nan 0.000 0.477 24 V N 2.534 122.592 119.914 0.240 0.000 2.307 24 V HA -0.179 3.941 4.120 0.000 0.000 0.245 24 V C 2.930 179.063 176.094 0.066 0.000 1.045 24 V CA 2.078 64.488 62.300 0.184 0.000 1.024 24 V CB -1.643 30.255 31.823 0.126 0.000 0.651 24 V HN 0.734 nan 8.190 nan 0.000 0.449 25 T N -2.107 112.474 114.554 0.045 0.000 2.684 25 T HA -0.329 4.021 4.350 0.000 0.000 0.267 25 T C 2.017 176.695 174.700 -0.036 0.000 1.036 25 T CA 1.792 63.884 62.100 -0.014 0.000 1.148 25 T CB -1.269 67.594 68.868 -0.008 0.000 0.863 25 T HN 0.482 nan 8.240 nan 0.000 0.436 26 C N 1.851 121.181 119.300 0.050 0.000 2.413 26 C HA -0.023 4.438 4.460 0.000 0.000 0.276 26 C C 2.814 177.785 174.990 -0.032 0.000 1.236 26 C CA 1.634 60.727 59.018 0.124 0.000 1.735 26 C CB -1.126 26.748 27.740 0.223 0.000 2.031 26 C HN 0.703 nan 8.230 nan 0.000 0.474 27 K N 1.640 121.960 120.400 -0.133 0.000 2.009 27 K HA -0.136 4.184 4.320 0.000 0.000 0.210 27 K C 1.797 178.218 176.600 -0.299 0.000 1.049 27 K CA 2.363 58.435 56.287 -0.358 0.000 0.929 27 K CB -0.809 31.397 32.500 -0.491 0.000 0.714 27 K HN 0.532 nan 8.250 nan 0.000 0.440 28 N N 0.007 118.577 118.700 -0.216 0.000 2.104 28 N HA -0.142 4.598 4.740 0.000 0.000 0.190 28 N C 1.754 177.086 175.510 -0.297 0.000 1.024 28 N CA 1.705 54.626 53.050 -0.216 0.000 0.853 28 N CB -0.354 38.035 38.487 -0.163 0.000 1.008 28 N HN 0.100 nan 8.380 nan 0.000 0.424 29 V N -1.072 118.601 119.914 -0.402 0.000 2.346 29 V HA -0.108 4.012 4.120 0.000 0.000 0.244 29 V C 1.578 177.240 176.094 -0.721 0.000 1.037 29 V CA 1.318 63.199 62.300 -0.699 0.000 1.029 29 V CB -0.443 30.724 31.823 -1.094 0.000 0.663 29 V HN 0.353 nan 8.190 nan 0.000 0.454 30 W N -0.006 121.182 121.300 -0.186 0.000 2.808 30 W HA 0.126 4.786 4.660 0.000 0.000 0.266 30 W C 1.599 177.909 176.519 -0.349 0.000 1.247 30 W CA 0.800 58.025 57.345 -0.199 0.000 1.440 30 W CB -0.042 29.378 29.460 -0.068 0.000 1.040 30 W HN 0.248 nan 8.180 nan 0.000 0.606 31 T N -4.281 110.088 114.554 -0.308 0.000 3.415 31 T HA 0.267 4.617 4.350 0.000 0.000 0.282 31 T C 0.693 175.140 174.700 -0.422 0.000 1.007 31 T CA -0.264 61.546 62.100 -0.484 0.000 0.958 31 T CB 0.067 68.414 68.868 -0.869 0.000 1.171 31 T HN -0.214 nan 8.240 nan 0.000 0.500 32 S N 1.255 116.773 115.700 -0.304 0.000 2.593 32 S HA 0.212 4.682 4.470 0.000 0.000 0.217 32 S C 0.999 175.481 174.600 -0.196 0.000 0.966 32 S CA -0.404 57.645 58.200 -0.251 0.000 0.914 32 S CB 0.022 63.098 63.200 -0.207 0.000 0.776 32 S HN 0.555 nan 8.310 nan 0.000 0.523 33 R N 2.086 122.463 120.500 -0.204 0.000 2.679 33 R HA 0.219 4.559 4.340 0.000 0.000 0.269 33 R C 0.347 176.525 176.300 -0.204 0.000 1.076 33 R CA -0.215 55.775 56.100 -0.183 0.000 1.160 33 R CB 0.482 30.672 30.300 -0.184 0.000 1.054 33 R HN 0.288 nan 8.270 nan 0.000 0.507 34 E N 0.442 120.524 120.200 -0.197 0.000 2.344 34 E HA 0.112 4.462 4.350 0.000 0.000 0.270 34 E C 0.432 176.705 176.600 -0.544 0.000 1.021 34 E CA 0.742 57.002 56.400 -0.233 0.000 0.887 34 E CB 0.451 30.056 29.700 -0.159 0.000 0.997 34 E HN 0.746 nan 8.360 nan 0.000 0.429 35 G N 2.597 110.910 108.800 -0.812 0.000 2.481 35 G HA2 -0.277 3.683 3.960 0.000 0.000 0.200 35 G HA3 -0.277 3.683 3.960 0.000 0.000 0.200 35 G C 0.553 175.089 174.900 -0.605 0.000 1.012 35 G CA 0.089 44.347 45.100 -1.403 0.000 0.676 35 G HN 1.012 nan 8.290 nan 0.000 0.488 36 V N -0.686 119.040 119.914 -0.314 0.000 3.166 36 V HA 0.459 4.580 4.120 0.000 0.000 0.332 36 V C 1.793 177.690 176.094 -0.329 0.000 1.434 36 V CA 1.065 63.198 62.300 -0.279 0.000 1.121 36 V CB 0.746 32.359 31.823 -0.350 0.000 1.062 36 V HN 0.438 nan 8.190 nan 0.000 0.489 37 E N 2.389 122.518 120.200 -0.118 0.000 2.204 37 E HA -0.270 4.080 4.350 0.000 0.000 0.195 37 E C 1.781 178.319 176.600 -0.104 0.000 0.990 37 E CA 2.163 58.481 56.400 -0.137 0.000 0.821 37 E CB -0.758 28.949 29.700 0.012 0.000 0.750 37 E HN 0.912 nan 8.360 nan 0.000 0.477 38 Y N 0.526 120.782 120.300 -0.073 0.000 2.511 38 Y HA 0.568 5.118 4.550 0.000 0.000 0.279 38 Y C 0.957 176.940 175.900 0.137 0.000 1.157 38 Y CA -0.119 58.006 58.100 0.042 0.000 1.300 38 Y CB -0.002 38.354 38.460 -0.173 0.000 1.052 38 Y HN 0.046 nan 8.280 nan 0.000 0.529 39 A N 0.811 123.013 122.820 -1.030 0.000 2.320 39 A HA 0.378 4.698 4.320 0.000 0.000 0.287 39 A C -1.615 175.318 177.584 -1.085 0.000 1.181 39 A CA -0.438 50.853 52.037 -1.242 0.000 0.831 39 A CB -0.362 17.884 19.000 -1.256 0.000 1.102 39 A HN 0.532 nan 8.150 nan 0.000 0.513 40 W N 3.778 124.708 121.300 -0.617 0.000 2.374 40 W HA 0.426 5.086 4.660 0.000 0.000 0.302 40 W C 0.523 177.065 176.519 0.038 0.000 0.942 40 W CA -0.838 56.362 57.345 -0.243 0.000 1.666 40 W CB -0.044 29.346 29.460 -0.117 0.000 1.593 40 W HN 0.829 nan 8.180 nan 0.000 0.412 41 F N 1.045 120.996 119.950 0.003 0.000 2.111 41 F HA -0.319 4.208 4.527 0.000 0.000 0.300 41 F C 1.355 177.303 175.800 0.248 0.000 1.088 41 F CA 0.999 59.107 58.000 0.179 0.000 1.243 41 F CB -0.141 38.916 39.000 0.094 0.000 0.996 41 F HN 0.169 nan 8.300 nan 0.000 0.483 42 N N 0.608 119.569 118.700 0.436 0.000 2.392 42 N HA 0.162 4.902 4.740 0.000 0.000 0.283 42 N C -1.280 174.441 175.510 0.352 0.000 1.003 42 N CA -0.655 52.597 53.050 0.337 0.000 0.892 42 N CB 0.731 39.378 38.487 0.265 0.000 1.193 42 N HN 0.096 nan 8.380 nan 0.000 0.487 43 N N 2.045 120.919 118.700 0.291 0.000 2.396 43 N HA 0.343 5.083 4.740 0.000 0.000 0.275 43 N C -1.962 173.627 175.510 0.131 0.000 1.218 43 N CA -0.560 52.615 53.050 0.209 0.000 0.812 43 N CB 1.695 40.334 38.487 0.254 0.000 1.592 43 N HN 0.148 nan 8.380 nan 0.000 0.480 44 V N 0.851 120.766 119.914 0.002 0.000 2.495 44 V HA 0.456 4.576 4.120 0.000 0.000 0.298 44 V C -0.272 175.875 176.094 0.088 0.000 1.031 44 V CA -0.621 61.639 62.300 -0.066 0.000 0.871 44 V CB 1.401 32.914 31.823 -0.517 0.000 0.988 44 V HN 0.696 nan 8.190 nan 0.000 0.432 45 E N 1.728 122.054 120.200 0.210 0.000 2.227 45 E HA 0.553 4.903 4.350 0.000 0.000 0.268 45 E C -0.921 175.866 176.600 0.311 0.000 0.907 45 E CA -0.722 55.849 56.400 0.285 0.000 0.786 45 E CB 2.201 32.113 29.700 0.353 0.000 1.191 45 E HN 0.600 nan 8.360 nan 0.000 0.411 46 T N 3.078 117.810 114.554 0.298 0.000 2.767 46 T HA 0.272 4.622 4.350 0.000 0.000 0.288 46 T C -0.290 174.493 174.700 0.138 0.000 0.963 46 T CA -0.749 61.498 62.100 0.245 0.000 1.019 46 T CB 0.529 69.543 68.868 0.243 0.000 0.923 46 T HN 0.062 nan 8.240 nan 0.000 0.468 47 K N 3.687 124.124 120.400 0.063 0.000 2.156 47 K HA 0.483 4.803 4.320 0.000 0.000 0.254 47 K C -2.684 173.819 176.600 -0.162 0.000 0.950 47 K CA -2.722 53.585 56.287 0.033 0.000 0.849 47 K CB 1.453 34.038 32.500 0.142 0.000 1.100 47 K HN 0.253 nan 8.250 nan 0.000 0.434 48 P HA 0.236 nan 4.420 nan 0.000 0.269 48 P C -0.309 177.013 177.300 0.036 0.000 1.209 48 P CA 0.027 63.076 63.100 -0.085 0.000 0.776 48 P CB 0.714 32.391 31.700 -0.038 0.000 0.876 49 G N 0.980 109.842 108.800 0.104 0.000 2.328 49 G HA2 0.134 4.094 3.960 0.000 0.000 0.295 49 G HA3 0.134 4.094 3.960 0.000 0.000 0.295 49 G C -0.714 174.267 174.900 0.134 0.000 1.413 49 G CA -0.476 44.699 45.100 0.126 0.000 0.817 49 G HN 0.364 nan 8.290 nan 0.000 0.546 50 Q N -0.467 119.427 119.800 0.156 0.000 2.247 50 Q HA 0.373 4.713 4.340 0.000 0.000 0.211 50 Q C 1.319 177.461 176.000 0.237 0.000 0.861 50 Q CA 0.358 56.241 55.803 0.133 0.000 0.949 50 Q CB 1.240 30.050 28.738 0.120 0.000 1.115 50 Q HN 1.685 nan 8.270 nan 0.000 0.507 51 G N 2.270 111.280 108.800 0.349 0.000 2.645 51 G HA2 -0.312 3.648 3.960 0.000 0.000 0.239 51 G HA3 -0.312 3.648 3.960 0.000 0.000 0.239 51 G C -0.916 174.342 174.900 0.597 0.000 1.331 51 G CA -0.185 45.247 45.100 0.553 0.000 0.890 51 G HN 0.303 nan 8.290 nan 0.000 0.572 52 F N 2.593 122.810 119.950 0.445 0.000 2.617 52 F HA 0.632 5.159 4.527 0.000 0.000 0.325 52 F C -2.127 173.829 175.800 0.260 0.000 1.179 52 F CA -1.785 56.421 58.000 0.344 0.000 0.965 52 F CB 2.233 41.427 39.000 0.323 0.000 1.232 52 F HN 0.543 nan 8.300 nan 0.000 0.461 53 P HA 0.080 nan 4.420 nan 0.000 0.272 53 P C -0.490 176.866 177.300 0.093 0.000 1.240 53 P CA -0.100 62.776 63.100 -0.373 0.000 0.791 53 P CB 0.676 31.837 31.700 -0.898 0.000 0.978 54 T N 1.845 116.479 114.554 0.134 0.000 2.750 54 T HA -0.065 4.285 4.350 0.000 0.000 0.277 54 T C 0.563 175.414 174.700 0.252 0.000 0.996 54 T CA 1.201 63.430 62.100 0.215 0.000 1.195 54 T CB -1.110 67.857 68.868 0.164 0.000 0.963 54 T HN 0.661 nan 8.240 nan 0.000 0.516 55 D N 1.697 122.217 120.400 0.200 0.000 2.800 55 D HA -0.147 4.493 4.640 0.000 0.000 0.232 55 D C 0.993 177.381 176.300 0.147 0.000 1.137 55 D CA 0.837 54.898 54.000 0.102 0.000 0.718 55 D CB -0.951 39.913 40.800 0.106 0.000 1.084 55 D HN 0.864 nan 8.370 nan 0.000 0.432 56 W N -0.387 120.930 121.300 0.030 0.000 2.421 56 W HA -0.050 4.610 4.660 0.000 0.000 0.270 56 W C 1.167 177.614 176.519 -0.120 0.000 1.233 56 W CA 0.949 58.175 57.345 -0.197 0.000 1.226 56 W CB -0.688 28.632 29.460 -0.233 0.000 1.121 56 W HN 0.260 nan 8.180 nan 0.000 0.579 57 E N 0.751 120.456 120.200 -0.824 0.000 2.482 57 E HA -0.112 4.238 4.350 0.000 0.000 0.196 57 E C 0.627 177.014 176.600 -0.356 0.000 1.047 57 E CA 0.060 55.968 56.400 -0.820 0.000 0.869 57 E CB -0.281 28.788 29.700 -1.052 0.000 0.836 57 E HN -0.011 nan 8.360 nan 0.000 0.520 58 N N 1.724 120.324 118.700 -0.167 0.000 2.508 58 N HA -0.040 4.701 4.740 0.000 0.000 0.253 58 N C 0.471 175.952 175.510 -0.048 0.000 1.145 58 N CA 0.129 53.128 53.050 -0.085 0.000 0.973 58 N CB 0.534 38.991 38.487 -0.049 0.000 1.305 58 N HN 0.010 nan 8.380 nan 0.000 0.506 59 Q N 1.487 121.216 119.800 -0.118 0.000 2.369 59 Q HA -0.050 4.290 4.340 0.000 0.000 0.206 59 Q C 0.808 176.731 176.000 -0.127 0.000 0.963 59 Q CA 0.820 56.538 55.803 -0.141 0.000 0.894 59 Q CB 0.275 28.891 28.738 -0.204 0.000 0.965 59 Q HN 0.546 nan 8.270 nan 0.000 0.475 60 E N 0.641 120.773 120.200 -0.114 0.000 2.152 60 E HA -0.109 4.241 4.350 0.000 0.000 0.192 60 E C 1.772 178.276 176.600 -0.160 0.000 0.983 60 E CA 0.966 57.293 56.400 -0.122 0.000 0.818 60 E CB 0.072 29.716 29.700 -0.093 0.000 0.758 60 E HN 0.318 nan 8.360 nan 0.000 0.467 61 K N -0.898 119.394 120.400 -0.181 0.000 2.099 61 K HA -0.035 4.285 4.320 0.000 0.000 0.203 61 K C 1.416 177.817 176.600 -0.333 0.000 1.047 61 K CA 0.820 56.938 56.287 -0.282 0.000 0.963 61 K CB -0.110 32.155 32.500 -0.391 0.000 0.759 61 K HN 0.142 nan 8.250 nan 0.000 0.451 62 Y N 1.038 121.252 120.300 -0.144 0.000 2.517 62 Y HA 0.124 4.674 4.550 0.000 0.000 0.281 62 Y C -0.025 175.743 175.900 -0.219 0.000 1.125 62 Y CA 0.013 58.031 58.100 -0.137 0.000 1.283 62 Y CB 0.687 39.082 38.460 -0.108 0.000 1.042 62 Y HN -0.045 nan 8.280 nan 0.000 0.547 63 K N 0.011 120.316 120.400 -0.158 0.000 3.117 63 K HA -0.146 4.174 4.320 0.000 0.000 0.269 63 K C 0.064 176.547 176.600 -0.194 0.000 1.098 63 K CA 0.771 56.905 56.287 -0.254 0.000 0.785 63 K CB -2.124 30.072 32.500 -0.507 0.000 1.242 63 K HN 0.469 nan 8.250 nan 0.000 0.491 64 G N -0.536 108.143 108.800 -0.203 0.000 2.477 64 G HA2 0.670 4.630 3.960 0.000 0.000 0.304 64 G HA3 0.670 4.630 3.960 0.000 0.000 0.304 64 G C 0.676 175.388 174.900 -0.314 0.000 1.175 64 G CA 0.700 45.644 45.100 -0.260 0.000 0.907 64 G HN 0.794 nan 8.290 nan 0.000 0.509 65 G N -0.878 107.745 108.800 -0.294 0.000 2.693 65 G HA2 -0.109 3.851 3.960 0.000 0.000 0.226 65 G HA3 -0.109 3.851 3.960 0.000 0.000 0.226 65 G C -0.486 174.289 174.900 -0.209 0.000 1.354 65 G CA -0.062 44.921 45.100 -0.194 0.000 0.873 65 G HN 0.832 nan 8.290 nan 0.000 0.562 66 W N -0.133 121.180 121.300 0.021 0.000 2.578 66 W HA 0.737 5.397 4.660 0.000 0.000 0.353 66 W C 0.861 177.392 176.519 0.020 0.000 1.088 66 W CA -0.397 56.962 57.345 0.023 0.000 1.235 66 W CB 1.111 30.597 29.460 0.043 0.000 1.362 66 W HN 0.658 nan 8.180 nan 0.000 0.592 67 I N -0.329 120.411 120.570 0.284 0.000 2.689 67 I HA 0.642 4.812 4.170 0.000 0.000 0.299 67 I C -0.651 175.561 176.117 0.158 0.000 1.059 67 I CA -1.593 59.804 61.300 0.161 0.000 1.055 67 I CB 2.219 40.270 38.000 0.084 0.000 1.243 67 I HN 0.451 nan 8.210 nan 0.000 0.425 68 R N 4.431 124.990 120.500 0.099 0.000 2.229 68 R HA 0.433 4.773 4.340 0.000 0.000 0.332 68 R C -0.551 175.779 176.300 0.050 0.000 0.989 68 R CA -0.530 55.610 56.100 0.067 0.000 0.842 68 R CB 1.123 31.447 30.300 0.039 0.000 1.119 68 R HN 0.730 nan 8.270 nan 0.000 0.456 69 K N 2.851 123.281 120.400 0.050 0.000 2.143 69 K HA 0.083 4.403 4.320 0.000 0.000 0.239 69 K C 1.311 177.925 176.600 0.023 0.000 1.048 69 K CA -0.075 56.233 56.287 0.036 0.000 0.867 69 K CB 0.533 33.056 32.500 0.037 0.000 1.088 69 K HN 0.560 nan 8.250 nan 0.000 0.510 70 I N 1.222 121.803 120.570 0.018 0.000 2.546 70 I HA -0.228 3.942 4.170 0.000 0.000 0.255 70 I C 1.494 177.617 176.117 0.010 0.000 1.163 70 I CA 0.811 62.119 61.300 0.012 0.000 1.457 70 I CB -0.429 37.577 38.000 0.009 0.000 1.092 70 I HN 0.595 nan 8.210 nan 0.000 0.434 71 N N 1.310 120.017 118.700 0.012 0.000 2.461 71 N HA 0.006 4.746 4.740 0.000 0.000 0.188 71 N C 1.357 176.872 175.510 0.007 0.000 1.134 71 N CA 0.969 54.024 53.050 0.009 0.000 0.878 71 N CB 0.224 38.717 38.487 0.011 0.000 0.972 71 N HN 0.380 nan 8.380 nan 0.000 0.456 72 G N -0.393 108.413 108.800 0.009 0.000 2.217 72 G HA2 -0.266 3.694 3.960 0.000 0.000 0.246 72 G HA3 -0.266 3.694 3.960 0.000 0.000 0.246 72 G C -0.070 174.832 174.900 0.003 0.000 0.990 72 G CA 0.099 45.201 45.100 0.003 0.000 0.627 72 G HN 0.357 nan 8.290 nan 0.000 0.522 73 K N 0.165 120.574 120.400 0.014 0.000 2.237 73 K HA 0.550 4.870 4.320 0.000 0.000 0.270 73 K C 0.280 176.906 176.600 0.043 0.000 1.015 73 K CA -0.683 55.616 56.287 0.019 0.000 0.949 73 K CB 1.292 33.809 32.500 0.029 0.000 0.976 73 K HN 0.123 nan 8.250 nan 0.000 0.472 74 L N 1.923 123.171 121.223 0.042 0.000 2.350 74 L HA 0.268 4.608 4.340 0.000 0.000 0.275 74 L C 0.217 177.257 176.870 0.284 0.000 1.099 74 L CA 0.426 55.334 54.840 0.112 0.000 0.808 74 L CB 0.685 42.682 42.059 -0.104 0.000 1.149 74 L HN 0.558 nan 8.230 nan 0.000 0.442 75 Q N 3.997 124.043 119.800 0.410 0.000 2.353 75 Q HA 0.468 4.808 4.340 0.000 0.000 0.275 75 Q C -2.744 173.386 176.000 0.216 0.000 1.029 75 Q CA -1.785 54.204 55.803 0.310 0.000 0.848 75 Q CB 2.842 31.663 28.738 0.139 0.000 1.390 75 Q HN 0.287 nan 8.270 nan 0.000 0.401 76 P HA 0.096 nan 4.420 nan 0.000 0.271 76 P C -0.171 177.032 177.300 -0.162 0.000 1.216 76 P CA 0.027 62.904 63.100 -0.372 0.000 0.771 76 P CB 0.553 31.966 31.700 -0.479 0.000 0.864 77 R N 3.326 123.734 120.500 -0.153 0.000 2.211 77 R HA -0.148 4.192 4.340 0.000 0.000 0.240 77 R C 1.667 177.894 176.300 -0.121 0.000 1.144 77 R CA 1.537 57.573 56.100 -0.106 0.000 0.992 77 R CB -0.326 29.901 30.300 -0.121 0.000 0.869 77 R HN 0.495 nan 8.270 nan 0.000 0.462 78 M N -0.491 119.025 119.600 -0.139 0.000 2.279 78 M HA -0.040 4.440 4.480 0.000 0.000 0.264 78 M C 0.776 177.054 176.300 -0.037 0.000 1.062 78 M CA 1.361 56.612 55.300 -0.082 0.000 1.099 78 M CB 0.101 32.653 32.600 -0.081 0.000 1.394 78 M HN 0.430 nan 8.290 nan 0.000 0.426 79 G N 0.323 109.089 108.800 -0.057 0.000 2.357 79 G HA2 -0.097 3.863 3.960 0.000 0.000 0.643 79 G HA3 -0.097 3.863 3.960 0.000 0.000 0.643 79 G C -1.104 173.773 174.900 -0.039 0.000 1.358 79 G CA -0.602 44.478 45.100 -0.033 0.000 0.986 79 G HN 0.472 nan 8.290 nan 0.000 0.620 80 N N -0.363 118.325 118.700 -0.020 0.000 2.285 80 N HA 0.329 5.069 4.740 0.000 0.000 0.262 80 N C 1.573 177.066 175.510 -0.028 0.000 1.299 80 N CA 0.220 53.264 53.050 -0.011 0.000 0.930 80 N CB 0.327 38.818 38.487 0.005 0.000 1.157 80 N HN 0.751 nan 8.380 nan 0.000 0.532 81 R N -1.211 119.277 120.500 -0.020 0.000 2.119 81 R HA -0.186 4.154 4.340 0.000 0.000 0.246 81 R C 1.924 178.191 176.300 -0.056 0.000 1.146 81 R CA 2.032 58.111 56.100 -0.035 0.000 0.962 81 R CB -0.853 29.436 30.300 -0.019 0.000 0.863 81 R HN 0.723 nan 8.270 nan 0.000 0.442 82 A N 0.829 123.622 122.820 -0.045 0.000 1.898 82 A HA -0.087 4.233 4.320 0.000 0.000 0.214 82 A C 2.193 179.738 177.584 -0.066 0.000 1.183 82 A CA 1.006 53.009 52.037 -0.056 0.000 0.622 82 A CB -0.343 18.634 19.000 -0.038 0.000 0.824 82 A HN 0.154 nan 8.150 nan 0.000 0.444 83 M N -0.729 118.842 119.600 -0.049 0.000 2.082 83 M HA -0.161 4.319 4.480 0.000 0.000 0.258 83 M C 2.280 178.539 176.300 -0.068 0.000 1.069 83 M CA 1.839 57.111 55.300 -0.046 0.000 1.102 83 M CB -0.489 32.095 32.600 -0.026 0.000 1.336 83 M HN 0.522 nan 8.290 nan 0.000 0.404 84 L N 0.078 121.255 121.223 -0.076 0.000 2.046 84 L HA -0.223 4.117 4.340 0.000 0.000 0.208 84 L C 2.293 179.070 176.870 -0.156 0.000 1.077 84 L CA 1.126 55.908 54.840 -0.097 0.000 0.747 84 L CB -0.179 41.825 42.059 -0.091 0.000 0.896 84 L HN 0.205 nan 8.230 nan 0.000 0.432 85 L N 0.211 121.331 121.223 -0.173 0.000 2.083 85 L HA -0.112 4.228 4.340 0.000 0.000 0.209 85 L C 2.455 179.147 176.870 -0.297 0.000 1.083 85 L CA 1.972 56.660 54.840 -0.254 0.000 0.752 85 L CB -1.439 40.494 42.059 -0.210 0.000 0.899 85 L HN 0.332 nan 8.230 nan 0.000 0.433 86 G N -1.476 107.204 108.800 -0.200 0.000 2.559 86 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 86 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 86 G C 1.488 176.271 174.900 -0.196 0.000 1.126 86 G CA 0.385 45.379 45.100 -0.176 0.000 0.778 86 G HN 0.395 nan 8.290 nan 0.000 0.543 87 K N -0.465 119.807 120.400 -0.213 0.000 2.373 87 K HA 0.364 4.684 4.320 0.000 0.000 0.202 87 K C 1.689 178.145 176.600 -0.240 0.000 1.025 87 K CA -0.414 55.760 56.287 -0.188 0.000 1.115 87 K CB 0.391 32.799 32.500 -0.154 0.000 0.858 87 K HN 0.256 nan 8.250 nan 0.000 0.525 88 I N 0.629 120.958 120.570 -0.402 0.000 2.361 88 I HA -0.249 3.921 4.170 0.000 0.000 0.251 88 I C 1.117 177.048 176.117 -0.309 0.000 1.133 88 I CA 1.303 62.351 61.300 -0.421 0.000 1.413 88 I CB 0.115 37.739 38.000 -0.626 0.000 1.073 88 I HN 0.055 nan 8.210 nan 0.000 0.424 89 F N 1.530 121.446 119.950 -0.056 0.000 2.365 89 F HA 0.087 4.614 4.527 0.000 0.000 0.300 89 F C 1.093 176.883 175.800 -0.018 0.000 1.090 89 F CA 0.567 58.554 58.000 -0.022 0.000 1.408 89 F CB -0.613 38.370 39.000 -0.028 0.000 1.060 89 F HN 0.068 nan 8.300 nan 0.000 0.534 90 A N 0.165 123.030 122.820 0.076 0.000 2.562 90 A HA 0.239 4.559 4.320 0.000 0.000 0.297 90 A C -0.607 176.942 177.584 -0.059 0.000 1.100 90 A CA -0.843 51.206 52.037 0.019 0.000 0.914 90 A CB -0.232 18.789 19.000 0.035 0.000 1.490 90 A HN -0.027 nan 8.150 nan 0.000 0.391 91 N N 4.259 122.913 118.700 -0.077 0.000 2.386 91 N HA 0.046 4.786 4.740 0.000 0.000 0.273 91 N C -0.941 174.463 175.510 -0.178 0.000 1.331 91 N CA -0.859 52.117 53.050 -0.124 0.000 0.891 91 N CB 1.002 39.443 38.487 -0.077 0.000 1.139 91 N HN 0.451 nan 8.380 nan 0.000 0.487 92 P HA -0.067 nan 4.420 nan 0.000 0.229 92 P C 0.081 177.160 177.300 -0.368 0.000 1.160 92 P CA 1.200 64.069 63.100 -0.386 0.000 0.777 92 P CB 0.257 31.666 31.700 -0.486 0.000 0.814 93 H N -1.368 117.691 119.070 -0.018 0.000 2.705 93 H HA 0.205 4.761 4.556 0.000 0.000 0.269 93 H C 0.952 176.314 175.328 0.057 0.000 0.998 93 H CA -0.911 55.135 56.048 -0.004 0.000 1.193 93 H CB -0.258 29.503 29.762 -0.001 0.000 1.485 93 H HN 0.097 nan 8.280 nan 0.000 0.521 94 L N 5.508 126.791 121.223 0.099 0.000 2.615 94 L HA 0.039 4.379 4.340 0.000 0.000 0.284 94 L C -1.855 175.102 176.870 0.145 0.000 1.237 94 L CA -0.870 54.031 54.840 0.102 0.000 0.905 94 L CB 0.361 42.431 42.059 0.018 0.000 1.149 94 L HN -0.021 nan 8.230 nan 0.000 0.499 95 P HA 0.231 nan 4.420 nan 0.000 0.275 95 P C -0.290 177.115 177.300 0.177 0.000 1.227 95 P CA -0.388 62.834 63.100 0.204 0.000 0.781 95 P CB 0.996 32.732 31.700 0.060 0.000 0.906 96 G N 1.346 110.221 108.800 0.126 0.000 2.522 96 G HA2 0.231 4.191 3.960 0.000 0.000 0.304 96 G HA3 0.231 4.191 3.960 0.000 0.000 0.304 96 G C 0.784 175.803 174.900 0.198 0.000 1.210 96 G CA -0.679 44.493 45.100 0.120 0.000 0.960 96 G HN 0.454 nan 8.290 nan 0.000 0.497 97 I N -0.422 120.216 120.570 0.114 0.000 2.335 97 I HA -0.136 4.034 4.170 0.000 0.000 0.251 97 I C 1.817 178.023 176.117 0.148 0.000 1.129 97 I CA 1.495 62.839 61.300 0.074 0.000 1.402 97 I CB -0.014 37.884 38.000 -0.170 0.000 1.069 97 I HN 0.420 nan 8.210 nan 0.000 0.424 98 D N 0.495 120.946 120.400 0.085 0.000 2.310 98 D HA -0.143 4.497 4.640 0.000 0.000 0.212 98 D C 1.439 177.808 176.300 0.115 0.000 0.965 98 D CA 0.919 54.969 54.000 0.085 0.000 0.879 98 D CB -0.234 40.585 40.800 0.033 0.000 0.921 98 D HN 0.463 nan 8.370 nan 0.000 0.510 99 D N -0.561 119.890 120.400 0.084 0.000 2.317 99 D HA -0.073 4.567 4.640 0.000 0.000 0.211 99 D C 1.468 177.750 176.300 -0.029 0.000 0.966 99 D CA 0.572 54.568 54.000 -0.007 0.000 0.876 99 D CB 0.107 40.851 40.800 -0.092 0.000 0.927 99 D HN 0.349 nan 8.370 nan 0.000 0.519 100 Y N -0.396 120.056 120.300 0.253 0.000 2.296 100 Y HA 0.115 4.665 4.550 0.000 0.000 0.271 100 Y C 0.394 176.752 175.900 0.763 0.000 1.102 100 Y CA 0.115 58.508 58.100 0.489 0.000 1.147 100 Y CB 0.175 38.964 38.460 0.549 0.000 1.070 100 Y HN -0.080 nan 8.280 nan 0.000 0.495 101 Y N -2.583 118.045 120.300 0.547 0.000 2.827 101 Y HA 0.185 4.735 4.550 0.000 0.000 0.389 101 Y C -1.317 174.750 175.900 0.279 0.000 1.157 101 Y CA -1.797 56.504 58.100 0.336 0.000 1.426 101 Y CB 0.225 38.904 38.460 0.365 0.000 1.477 101 Y HN 0.049 nan 8.280 nan 0.000 0.532 102 E N 5.593 125.878 120.200 0.141 0.000 2.129 102 E HA 0.311 4.661 4.350 0.000 0.000 0.283 102 E C -2.319 174.320 176.600 0.066 0.000 1.080 102 E CA -2.276 54.117 56.400 -0.012 0.000 0.867 102 E CB 0.854 30.576 29.700 0.037 0.000 1.056 102 E HN 0.429 nan 8.360 nan 0.000 0.404 103 P HA -0.034 nan 4.420 nan 0.000 0.265 103 P C -0.970 176.379 177.300 0.081 0.000 1.193 103 P CA 0.468 63.518 63.100 -0.083 0.000 0.765 103 P CB 0.058 31.720 31.700 -0.063 0.000 0.823 104 F N 0.014 120.039 119.950 0.125 0.000 2.629 104 F HA 0.813 5.340 4.527 0.000 0.000 0.316 104 F C -0.775 174.967 175.800 -0.097 0.000 1.081 104 F CA -1.110 56.864 58.000 -0.043 0.000 0.954 104 F CB 1.572 40.493 39.000 -0.131 0.000 1.337 104 F HN 0.125 nan 8.300 nan 0.000 0.474 105 D N -0.146 120.251 120.400 -0.005 0.000 2.592 105 D HA 0.560 5.200 4.640 0.000 0.000 0.263 105 D C -1.847 174.222 176.300 -0.385 0.000 1.132 105 D CA -0.415 53.558 54.000 -0.045 0.000 0.996 105 D CB 2.641 43.482 40.800 0.068 0.000 1.442 105 D HN 0.429 nan 8.370 nan 0.000 0.486 106 F N 0.118 120.060 119.950 -0.014 0.000 2.577 106 F HA 0.281 4.808 4.527 0.000 0.000 0.318 106 F C 0.442 176.028 175.800 -0.358 0.000 1.065 106 F CA -0.834 56.996 58.000 -0.284 0.000 0.929 106 F CB 1.479 40.117 39.000 -0.604 0.000 1.237 106 F HN -0.042 nan 8.300 nan 0.000 0.468 107 D N 2.246 122.612 120.400 -0.057 0.000 2.619 107 D HA 0.063 4.703 4.640 0.000 0.000 0.224 107 D C 0.739 177.053 176.300 0.023 0.000 1.133 107 D CA 0.330 54.332 54.000 0.003 0.000 1.017 107 D CB -0.193 40.626 40.800 0.032 0.000 1.077 107 D HN 0.463 nan 8.370 nan 0.000 0.503 108 Y N 0.575 120.972 120.300 0.162 0.000 2.274 108 Y HA -0.174 4.376 4.550 0.000 0.000 0.290 108 Y C 2.406 178.407 175.900 0.168 0.000 1.145 108 Y CA 0.754 58.948 58.100 0.157 0.000 1.203 108 Y CB -0.021 38.519 38.460 0.133 0.000 0.984 108 Y HN 0.173 nan 8.280 nan 0.000 0.533 109 Q N 0.158 120.092 119.800 0.223 0.000 2.364 109 Q HA -0.188 4.152 4.340 0.000 0.000 0.209 109 Q C 1.657 177.765 176.000 0.180 0.000 0.977 109 Q CA 1.066 56.934 55.803 0.109 0.000 0.885 109 Q CB -0.542 28.212 28.738 0.026 0.000 0.941 109 Q HN 0.543 nan 8.270 nan 0.000 0.464 110 N N 0.271 119.068 118.700 0.162 0.000 2.331 110 N HA -0.076 4.664 4.740 0.000 0.000 0.180 110 N C 1.545 177.141 175.510 0.143 0.000 1.019 110 N CA 0.543 53.667 53.050 0.124 0.000 0.881 110 N CB -0.027 38.511 38.487 0.085 0.000 0.972 110 N HN 0.191 nan 8.380 nan 0.000 0.435 111 L N -0.853 120.493 121.223 0.204 0.000 2.201 111 L HA -0.109 4.231 4.340 0.000 0.000 0.212 111 L C 1.881 178.802 176.870 0.085 0.000 1.105 111 L CA 0.860 55.782 54.840 0.137 0.000 0.775 111 L CB -0.481 41.668 42.059 0.150 0.000 0.913 111 L HN 0.415 nan 8.230 nan 0.000 0.440 112 H N -0.955 118.153 119.070 0.063 0.000 2.399 112 H HA -0.016 4.540 4.556 0.000 0.000 0.300 112 H C 2.126 177.477 175.328 0.038 0.000 1.048 112 H CA 1.776 57.852 56.048 0.048 0.000 1.370 112 H CB 0.206 29.998 29.762 0.051 0.000 1.428 112 H HN 0.364 nan 8.280 nan 0.000 0.534 113 T N -0.970 113.691 114.554 0.178 0.000 3.107 113 T HA 0.381 4.731 4.350 0.000 0.000 0.249 113 T C 0.970 175.712 174.700 0.070 0.000 1.096 113 T CA -0.001 62.161 62.100 0.103 0.000 1.012 113 T CB -0.185 68.733 68.868 0.083 0.000 0.977 113 T HN 0.307 nan 8.240 nan 0.000 0.527 114 A N 4.179 127.039 122.820 0.068 0.000 2.580 114 A HA 0.407 4.727 4.320 0.000 0.000 0.244 114 A C -1.355 176.250 177.584 0.035 0.000 1.045 114 A CA -0.969 51.095 52.037 0.046 0.000 0.761 114 A CB -0.336 18.688 19.000 0.040 0.000 0.962 114 A HN 0.479 nan 8.150 nan 0.000 0.512 115 P HA 0.155 nan 4.420 nan 0.000 0.271 115 P C -0.131 177.180 177.300 0.018 0.000 1.218 115 P CA -0.337 62.777 63.100 0.023 0.000 0.780 115 P CB 0.553 32.266 31.700 0.021 0.000 0.901 116 E N 0.676 120.885 120.200 0.016 0.000 2.418 116 E HA 0.248 4.598 4.350 0.000 0.000 0.261 116 E C 0.673 177.279 176.600 0.011 0.000 1.070 116 E CA -0.155 56.252 56.400 0.012 0.000 0.931 116 E CB -0.515 29.191 29.700 0.010 0.000 0.954 116 E HN 0.778 nan 8.360 nan 0.000 0.439 117 G N 2.250 111.055 108.800 0.009 0.000 2.160 117 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 117 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 117 G C -0.115 174.790 174.900 0.009 0.000 1.022 117 G CA 0.159 45.264 45.100 0.008 0.000 0.741 117 G HN 0.529 nan 8.290 nan 0.000 0.508 118 S N -0.524 115.182 115.700 0.010 0.000 2.580 118 S HA 0.352 4.822 4.470 0.000 0.000 0.274 118 S C 1.319 175.924 174.600 0.009 0.000 1.329 118 S CA -0.260 57.947 58.200 0.011 0.000 1.036 118 S CB 1.520 64.728 63.200 0.013 0.000 0.919 118 S HN 0.367 nan 8.310 nan 0.000 0.515 119 K N 0.934 121.339 120.400 0.009 0.000 2.487 119 K HA 0.063 4.383 4.320 0.000 0.000 0.192 119 K C 0.180 176.784 176.600 0.007 0.000 1.027 119 K CA 0.178 56.470 56.287 0.008 0.000 1.054 119 K CB 0.082 32.587 32.500 0.007 0.000 0.824 119 K HN 0.719 nan 8.250 nan 0.000 0.510 120 S N -1.081 114.624 115.700 0.008 0.000 2.547 120 S HA 0.087 4.557 4.470 0.000 0.000 0.270 120 S C -0.903 173.703 174.600 0.009 0.000 1.150 120 S CA -1.103 57.102 58.200 0.008 0.000 0.850 120 S CB 1.723 64.928 63.200 0.009 0.000 1.118 120 S HN 0.133 nan 8.310 nan 0.000 0.461 121 Q N 1.940 121.744 119.800 0.007 0.000 2.283 121 Q HA 0.181 4.521 4.340 0.000 0.000 0.301 121 Q C -1.926 174.081 176.000 0.012 0.000 1.063 121 Q CA -0.738 55.069 55.803 0.007 0.000 0.952 121 Q CB 0.234 28.975 28.738 0.004 0.000 1.166 121 Q HN 0.566 nan 8.270 nan 0.000 0.381 122 P HA 0.252 nan 4.420 nan 0.000 0.274 122 P C -0.870 176.445 177.300 0.025 0.000 1.237 122 P CA -0.226 62.888 63.100 0.023 0.000 0.793 122 P CB 0.867 32.585 31.700 0.030 0.000 0.977 123 I N -0.208 120.380 120.570 0.030 0.000 3.102 123 I HA 0.562 4.732 4.170 0.000 0.000 0.310 123 I C -1.397 174.740 176.117 0.034 0.000 1.246 123 I CA -1.122 60.194 61.300 0.027 0.000 0.979 123 I CB 2.167 40.178 38.000 0.018 0.000 1.267 123 I HN 0.425 nan 8.210 nan 0.000 0.451 124 A N 5.179 128.011 122.820 0.019 0.000 2.256 124 A HA 0.747 5.067 4.320 0.000 0.000 0.317 124 A C -0.329 177.300 177.584 0.075 0.000 1.318 124 A CA -0.501 51.542 52.037 0.010 0.000 0.894 124 A CB 0.183 19.125 19.000 -0.097 0.000 1.165 124 A HN 0.664 nan 8.150 nan 0.000 0.525 125 R N 2.799 123.356 120.500 0.096 0.000 2.549 125 R HA 0.482 4.822 4.340 0.000 0.000 0.267 125 R C -2.503 173.879 176.300 0.137 0.000 1.045 125 R CA -1.808 54.371 56.100 0.132 0.000 1.115 125 R CB 0.892 31.227 30.300 0.058 0.000 1.121 125 R HN 0.501 nan 8.270 nan 0.000 0.543 126 P HA 0.137 nan 4.420 nan 0.000 0.278 126 P C -1.274 175.928 177.300 -0.163 0.000 1.238 126 P CA -0.238 62.693 63.100 -0.282 0.000 0.794 126 P CB 1.096 32.563 31.700 -0.389 0.000 0.955 127 R N 1.104 121.501 120.500 -0.173 0.000 2.686 127 R HA 0.460 4.801 4.340 0.000 0.000 0.283 127 R C -0.681 175.598 176.300 -0.034 0.000 0.978 127 R CA -0.670 55.387 56.100 -0.071 0.000 0.897 127 R CB 1.591 31.868 30.300 -0.039 0.000 1.192 127 R HN 0.426 nan 8.270 nan 0.000 0.457 128 S N 3.148 118.837 115.700 -0.018 0.000 2.548 128 S HA 0.176 4.646 4.470 0.000 0.000 0.277 128 S C 1.006 175.602 174.600 -0.007 0.000 1.315 128 S CA -0.586 57.612 58.200 -0.004 0.000 1.050 128 S CB 0.577 63.755 63.200 -0.038 0.000 0.918 128 S HN 0.666 nan 8.310 nan 0.000 0.497 129 L N 5.014 126.240 121.223 0.005 0.000 2.599 129 L HA 0.100 4.440 4.340 0.000 0.000 0.230 129 L C 1.147 177.999 176.870 -0.029 0.000 1.141 129 L CA 0.097 54.956 54.840 0.031 0.000 0.877 129 L CB -0.147 41.959 42.059 0.077 0.000 1.009 129 L HN 0.697 nan 8.230 nan 0.000 0.447 130 I N -0.893 119.574 120.570 -0.173 0.000 2.927 130 I HA -0.054 4.116 4.170 0.000 0.000 0.268 130 I C 2.348 178.315 176.117 -0.250 0.000 1.153 130 I CA 1.397 62.454 61.300 -0.406 0.000 1.459 130 I CB -0.753 36.944 38.000 -0.505 0.000 1.149 130 I HN 0.279 nan 8.210 nan 0.000 0.443 131 T N -3.009 111.461 114.554 -0.140 0.000 2.978 131 T HA 0.301 4.651 4.350 0.000 0.000 0.248 131 T C 1.615 176.291 174.700 -0.040 0.000 1.018 131 T CA 0.775 62.823 62.100 -0.087 0.000 1.026 131 T CB 0.756 69.578 68.868 -0.077 0.000 1.032 131 T HN 0.363 nan 8.240 nan 0.000 0.485 132 G N 1.532 110.316 108.800 -0.028 0.000 2.179 132 G HA2 -0.206 3.754 3.960 0.000 0.000 0.260 132 G HA3 -0.206 3.754 3.960 0.000 0.000 0.260 132 G C -0.100 174.795 174.900 -0.009 0.000 0.977 132 G CA 0.206 45.303 45.100 -0.005 0.000 0.641 132 G HN 0.627 nan 8.290 nan 0.000 0.533 133 E N -0.041 120.147 120.200 -0.020 0.000 2.314 133 E HA 0.469 4.819 4.350 0.000 0.000 0.262 133 E C 0.736 177.323 176.600 -0.020 0.000 1.093 133 E CA -0.896 55.493 56.400 -0.018 0.000 0.908 133 E CB 0.855 30.541 29.700 -0.023 0.000 1.091 133 E HN 0.329 nan 8.360 nan 0.000 0.425 134 R N 0.940 121.430 120.500 -0.016 0.000 2.590 134 R HA 0.087 4.427 4.340 0.000 0.000 0.274 134 R C -0.393 175.890 176.300 -0.027 0.000 1.061 134 R CA 0.572 56.660 56.100 -0.019 0.000 1.081 134 R CB 0.202 30.496 30.300 -0.009 0.000 0.984 134 R HN 0.440 nan 8.270 nan 0.000 0.448 135 M N 4.505 124.081 119.600 -0.040 0.000 2.149 135 M HA 0.320 4.800 4.480 0.000 0.000 0.342 135 M C 0.739 177.016 176.300 -0.037 0.000 1.068 135 M CA -0.485 54.786 55.300 -0.047 0.000 0.991 135 M CB 2.192 34.746 32.600 -0.077 0.000 1.596 135 M HN 0.910 nan 8.290 nan 0.000 0.439 136 A N 3.828 126.633 122.820 -0.026 0.000 2.015 136 A HA -0.005 4.315 4.320 0.000 0.000 0.219 136 A C 0.802 178.379 177.584 -0.012 0.000 1.163 136 A CA 1.450 53.479 52.037 -0.013 0.000 0.646 136 A CB 0.169 19.164 19.000 -0.009 0.000 0.806 136 A HN 0.752 nan 8.150 nan 0.000 0.448 137 K N -1.005 119.379 120.400 -0.027 0.000 2.598 137 K HA 0.456 4.776 4.320 0.000 0.000 0.271 137 K C -1.894 174.671 176.600 -0.060 0.000 0.947 137 K CA -0.675 55.599 56.287 -0.021 0.000 0.854 137 K CB 0.941 33.444 32.500 0.005 0.000 1.401 137 K HN 0.113 nan 8.250 nan 0.000 0.415 138 I N 3.756 124.282 120.570 -0.073 0.000 2.352 138 I HA 0.134 4.304 4.170 0.000 0.000 0.290 138 I C 0.595 176.683 176.117 -0.048 0.000 1.036 138 I CA 0.075 61.283 61.300 -0.154 0.000 1.336 138 I CB 1.244 39.066 38.000 -0.297 0.000 1.407 138 I HN 0.679 nan 8.210 nan 0.000 0.497 139 E N 5.482 125.572 120.200 -0.183 0.000 2.526 139 E HA 0.211 4.561 4.350 0.000 0.000 0.208 139 E C -0.121 175.951 176.600 -0.880 0.000 0.997 139 E CA -0.017 56.205 56.400 -0.296 0.000 0.961 139 E CB 0.953 30.562 29.700 -0.153 0.000 1.030 139 E HN 0.457 nan 8.360 nan 0.000 0.483 140 K N -0.415 119.337 120.400 -1.081 0.000 2.625 140 K HA 0.522 4.842 4.320 0.000 0.000 0.284 140 K C -1.492 174.882 176.600 -0.376 0.000 0.984 140 K CA -0.557 54.959 56.287 -1.285 0.000 0.865 140 K CB 1.965 34.182 32.500 -0.471 0.000 1.468 140 K HN 0.095 nan 8.250 nan 0.000 0.407 141 G N 0.796 109.597 108.800 0.002 0.000 2.660 141 G HA2 0.424 4.384 3.960 0.000 0.000 0.290 141 G HA3 0.424 4.384 3.960 0.000 0.000 0.290 141 G C -2.563 172.224 174.900 -0.187 0.000 1.432 141 G CA -0.982 44.137 45.100 0.032 0.000 0.807 141 G HN 0.331 nan 8.290 nan 0.000 0.485 142 P HA -0.045 nan 4.420 nan 0.000 0.223 142 P C 0.473 177.497 177.300 -0.459 0.000 1.151 142 P CA 1.017 63.611 63.100 -0.843 0.000 0.787 142 P CB 0.440 31.196 31.700 -1.572 0.000 0.788 143 N N -1.371 117.171 118.700 -0.263 0.000 2.497 143 N HA 0.027 4.767 4.740 0.000 0.000 0.284 143 N C 0.817 176.366 175.510 0.066 0.000 1.459 143 N CA -0.671 52.329 53.050 -0.084 0.000 0.899 143 N CB -0.605 37.743 38.487 -0.230 0.000 1.316 143 N HN -0.010 nan 8.380 nan 0.000 0.500 144 W N 0.713 121.990 121.300 -0.038 0.000 2.325 144 W HA -0.155 4.505 4.660 0.000 0.000 0.299 144 W C 0.192 176.739 176.519 0.047 0.000 1.215 144 W CA 1.371 58.727 57.345 0.018 0.000 1.244 144 W CB 0.353 29.855 29.460 0.069 0.000 1.140 144 W HN 0.374 nan 8.180 nan 0.000 0.523 145 E N 0.074 120.404 120.200 0.216 0.000 2.476 145 E HA -0.055 4.295 4.350 0.000 0.000 0.191 145 E C 0.508 177.161 176.600 0.087 0.000 1.064 145 E CA -0.296 56.185 56.400 0.135 0.000 0.866 145 E CB -0.331 29.485 29.700 0.193 0.000 0.952 145 E HN 0.088 nan 8.360 nan 0.000 0.492 146 D N 2.289 122.725 120.400 0.060 0.000 2.629 146 D HA -0.146 4.494 4.640 0.000 0.000 0.228 146 D C -0.300 176.051 176.300 0.085 0.000 1.127 146 D CA 0.685 54.740 54.000 0.092 0.000 0.855 146 D CB 0.413 41.216 40.800 0.004 0.000 1.180 146 D HN 0.014 nan 8.370 nan 0.000 0.484 147 D N 3.206 123.710 120.400 0.173 0.000 2.735 147 D HA -0.220 4.420 4.640 0.000 0.000 0.235 147 D C 0.641 176.976 176.300 0.059 0.000 1.175 147 D CA 0.511 54.591 54.000 0.134 0.000 0.683 147 D CB -1.190 39.686 40.800 0.127 0.000 1.008 147 D HN 0.602 nan 8.370 nan 0.000 0.416 148 L N -2.449 118.801 121.223 0.045 0.000 3.597 148 L HA -0.220 4.120 4.340 0.000 0.000 0.440 148 L C 1.098 177.991 176.870 0.038 0.000 1.277 148 L CA 0.815 55.675 54.840 0.034 0.000 0.852 148 L CB -1.757 40.313 42.059 0.019 0.000 1.708 148 L HN 0.475 nan 8.230 nan 0.000 0.885 149 G N 0.648 109.461 108.800 0.022 0.000 2.448 149 G HA2 0.567 4.527 3.960 0.000 0.000 0.309 149 G HA3 0.567 4.527 3.960 0.000 0.000 0.309 149 G C 0.587 175.499 174.900 0.020 0.000 1.027 149 G CA 0.563 45.650 45.100 -0.022 0.000 1.104 149 G HN 0.806 nan 8.290 nan 0.000 0.428 150 G N 1.729 110.558 108.800 0.047 0.000 2.317 150 G HA2 0.105 4.065 3.960 0.000 0.000 0.445 150 G HA3 0.105 4.065 3.960 0.000 0.000 0.445 150 G C -0.538 174.419 174.900 0.095 0.000 1.486 150 G CA -1.137 44.016 45.100 0.088 0.000 0.991 150 G HN 0.581 nan 8.290 nan 0.000 0.660 151 E N 0.241 120.500 120.200 0.099 0.000 2.413 151 E HA 0.203 4.553 4.350 0.000 0.000 0.263 151 E C 0.883 177.563 176.600 0.132 0.000 1.015 151 E CA -0.324 56.145 56.400 0.115 0.000 0.916 151 E CB 1.064 30.821 29.700 0.096 0.000 0.947 151 E HN 0.445 nan 8.360 nan 0.000 0.440 152 F N 3.658 123.623 119.950 0.025 0.000 2.091 152 F HA -0.262 4.265 4.527 0.000 0.000 0.299 152 F C 1.494 177.299 175.800 0.009 0.000 1.103 152 F CA 2.029 60.036 58.000 0.012 0.000 1.228 152 F CB 0.067 39.068 39.000 0.000 0.000 0.984 152 F HN 0.457 nan 8.300 nan 0.000 0.477 153 D N 0.117 120.523 120.400 0.009 0.000 2.311 153 D HA -0.184 4.456 4.640 0.000 0.000 0.212 153 D C 2.121 178.354 176.300 -0.113 0.000 0.972 153 D CA 0.994 54.938 54.000 -0.094 0.000 0.887 153 D CB -0.325 40.490 40.800 0.025 0.000 0.915 153 D HN 0.417 nan 8.370 nan 0.000 0.497 154 K N 0.383 120.748 120.400 -0.059 0.000 2.099 154 K HA 0.052 4.372 4.320 0.000 0.000 0.203 154 K C 2.222 178.800 176.600 -0.038 0.000 1.047 154 K CA 0.086 56.362 56.287 -0.018 0.000 0.963 154 K CB 0.107 32.632 32.500 0.043 0.000 0.759 154 K HN 0.070 nan 8.250 nan 0.000 0.451 155 L N 0.802 121.987 121.223 -0.064 0.000 2.093 155 L HA -0.067 4.273 4.340 0.000 0.000 0.208 155 L C 2.405 179.215 176.870 -0.099 0.000 1.085 155 L CA 1.053 55.866 54.840 -0.045 0.000 0.755 155 L CB -0.430 41.616 42.059 -0.021 0.000 0.904 155 L HN 0.191 nan 8.230 nan 0.000 0.435 156 A N -0.148 122.456 122.820 -0.360 0.000 2.216 156 A HA -0.135 4.185 4.320 0.000 0.000 0.214 156 A C 2.069 179.604 177.584 -0.081 0.000 1.160 156 A CA 0.908 52.715 52.037 -0.382 0.000 0.725 156 A CB -0.396 17.884 19.000 -1.201 0.000 0.784 156 A HN 0.332 nan 8.150 nan 0.000 0.472 157 K N 0.522 120.888 120.400 -0.057 0.000 2.515 157 K HA -0.087 4.233 4.320 0.000 0.000 0.196 157 K C 0.176 176.809 176.600 0.056 0.000 1.038 157 K CA 0.273 56.557 56.287 -0.005 0.000 0.967 157 K CB -0.150 32.345 32.500 -0.010 0.000 0.780 157 K HN 0.472 nan 8.250 nan 0.000 0.483 158 D N 2.208 122.677 120.400 0.116 0.000 2.793 158 D HA -0.140 4.500 4.640 0.000 0.000 0.230 158 D C 0.961 177.307 176.300 0.076 0.000 1.139 158 D CA 0.532 54.601 54.000 0.115 0.000 0.838 158 D CB 0.805 41.735 40.800 0.217 0.000 1.149 158 D HN -0.113 nan 8.370 nan 0.000 0.526 159 K N 3.711 124.087 120.400 -0.041 0.000 2.218 159 K HA -0.170 4.150 4.320 0.000 0.000 0.205 159 K C 1.103 177.651 176.600 -0.088 0.000 1.046 159 K CA 1.312 57.553 56.287 -0.076 0.000 0.933 159 K CB -0.003 32.396 32.500 -0.168 0.000 0.728 159 K HN 0.394 nan 8.250 nan 0.000 0.454 160 N N -0.350 118.249 118.700 -0.170 0.000 2.521 160 N HA -0.072 4.668 4.740 0.000 0.000 0.188 160 N C 0.292 175.645 175.510 -0.261 0.000 1.146 160 N CA 0.492 53.313 53.050 -0.382 0.000 0.893 160 N CB -0.009 37.928 38.487 -0.917 0.000 0.975 160 N HN 0.154 nan 8.380 nan 0.000 0.451 161 F N 1.357 121.318 119.950 0.018 0.000 2.797 161 F HA 0.124 4.651 4.527 0.000 0.000 0.302 161 F C 0.422 176.257 175.800 0.057 0.000 1.130 161 F CA -0.721 57.350 58.000 0.119 0.000 1.387 161 F CB -0.109 38.969 39.000 0.131 0.000 1.107 161 F HN -0.220 nan 8.300 nan 0.000 0.577 162 D N 1.016 121.512 120.400 0.159 0.000 2.488 162 D HA -0.040 4.600 4.640 0.000 0.000 0.238 162 D C 0.794 177.151 176.300 0.093 0.000 1.138 162 D CA 0.663 54.719 54.000 0.093 0.000 0.873 162 D CB 0.215 41.029 40.800 0.024 0.000 1.183 162 D HN 0.110 nan 8.370 nan 0.000 0.458 163 N N 0.606 119.358 118.700 0.087 0.000 2.800 163 N HA -0.204 4.536 4.740 0.000 0.000 0.250 163 N C -0.550 175.031 175.510 0.118 0.000 1.078 163 N CA 0.672 53.769 53.050 0.077 0.000 0.804 163 N CB -1.264 37.250 38.487 0.045 0.000 1.135 163 N HN 0.490 nan 8.380 nan 0.000 0.565 164 I N 0.713 121.395 120.570 0.186 0.000 2.509 164 I HA 0.170 4.340 4.170 0.000 0.000 0.293 164 I C 0.576 176.832 176.117 0.232 0.000 1.020 164 I CA -0.672 60.782 61.300 0.257 0.000 1.088 164 I CB 2.023 40.285 38.000 0.437 0.000 1.267 164 I HN -0.175 nan 8.210 nan 0.000 0.430 165 Q N 5.239 125.158 119.800 0.198 0.000 2.381 165 Q HA 0.077 4.417 4.340 0.000 0.000 0.243 165 Q C 0.819 176.934 176.000 0.192 0.000 1.154 165 Q CA -0.054 55.831 55.803 0.136 0.000 0.899 165 Q CB 0.517 29.305 28.738 0.083 0.000 1.396 165 Q HN 0.509 nan 8.270 nan 0.000 0.485 166 K N 1.560 122.044 120.400 0.139 0.000 2.444 166 K HA 0.135 4.455 4.320 0.000 0.000 0.193 166 K C 1.243 177.938 176.600 0.159 0.000 1.024 166 K CA 0.625 57.000 56.287 0.146 0.000 1.077 166 K CB 0.308 32.540 32.500 -0.448 0.000 0.833 166 K HN 0.429 nan 8.250 nan 0.000 0.517 167 A N 3.209 126.065 122.820 0.059 0.000 1.892 167 A HA -0.221 4.099 4.320 0.000 0.000 0.218 167 A C 2.370 179.888 177.584 -0.111 0.000 1.188 167 A CA 2.072 54.116 52.037 0.011 0.000 0.631 167 A CB -0.768 18.226 19.000 -0.011 0.000 0.822 167 A HN 0.637 nan 8.150 nan 0.000 0.447 168 M N -2.305 117.170 119.600 -0.208 0.000 2.346 168 M HA -0.138 4.342 4.480 0.000 0.000 0.263 168 M C 1.434 177.460 176.300 -0.456 0.000 1.064 168 M CA 1.771 56.857 55.300 -0.357 0.000 1.083 168 M CB -0.769 31.554 32.600 -0.462 0.000 1.399 168 M HN 0.377 nan 8.290 nan 0.000 0.435 169 Y N 1.272 121.508 120.300 -0.106 0.000 2.529 169 Y HA 0.099 4.649 4.550 0.000 0.000 0.290 169 Y C 2.550 177.983 175.900 -0.778 0.000 1.177 169 Y CA 0.532 58.522 58.100 -0.183 0.000 1.305 169 Y CB -0.193 38.394 38.460 0.210 0.000 1.047 169 Y HN 0.524 nan 8.280 nan 0.000 0.522 170 S N -1.044 114.112 115.700 -0.907 0.000 2.593 170 S HA 0.028 4.498 4.470 0.000 0.000 0.217 170 S C 0.423 174.777 174.600 -0.410 0.000 0.966 170 S CA -0.315 57.236 58.200 -1.082 0.000 0.914 170 S CB -0.210 62.542 63.200 -0.746 0.000 0.776 170 S HN 0.360 nan 8.310 nan 0.000 0.523 171 Q N 0.602 120.241 119.800 -0.269 0.000 2.279 171 Q HA 0.331 4.671 4.340 0.000 0.000 0.256 171 Q C 0.259 176.236 176.000 -0.038 0.000 0.937 171 Q CA -0.551 55.189 55.803 -0.105 0.000 0.933 171 Q CB 0.705 29.387 28.738 -0.093 0.000 1.189 171 Q HN 0.331 nan 8.270 nan 0.000 0.417 172 F N 3.231 123.127 119.950 -0.089 0.000 2.063 172 F HA -0.318 4.209 4.527 0.000 0.000 0.298 172 F C 1.411 177.196 175.800 -0.026 0.000 1.105 172 F CA 2.247 60.215 58.000 -0.053 0.000 1.215 172 F CB 0.270 39.248 39.000 -0.036 0.000 0.972 172 F HN 0.633 nan 8.300 nan 0.000 0.483 173 E N -0.032 120.125 120.200 -0.072 0.000 2.265 173 E HA -0.160 4.190 4.350 0.000 0.000 0.196 173 E C 1.339 177.861 176.600 -0.131 0.000 0.996 173 E CA 1.213 57.530 56.400 -0.137 0.000 0.832 173 E CB -0.369 29.331 29.700 -0.000 0.000 0.756 173 E HN 0.426 nan 8.360 nan 0.000 0.491 174 N N -0.094 118.554 118.700 -0.087 0.000 2.270 174 N HA 0.023 4.763 4.740 0.000 0.000 0.198 174 N C -0.446 175.132 175.510 0.112 0.000 1.117 174 N CA 0.156 53.214 53.050 0.013 0.000 0.845 174 N CB 0.422 38.899 38.487 -0.017 0.000 0.980 174 N HN -0.019 nan 8.380 nan 0.000 0.486 175 T N 2.045 116.565 114.554 -0.057 0.000 2.933 175 T HA 0.128 4.478 4.350 0.000 0.000 0.306 175 T C -0.075 174.671 174.700 0.076 0.000 1.045 175 T CA 0.567 62.631 62.100 -0.060 0.000 1.143 175 T CB -0.163 68.566 68.868 -0.231 0.000 1.003 175 T HN 0.274 nan 8.240 nan 0.000 0.540 176 F N 2.117 122.040 119.950 -0.045 0.000 2.641 176 F HA 0.748 5.275 4.527 0.000 0.000 0.308 176 F C -1.169 174.557 175.800 -0.123 0.000 1.105 176 F CA -1.673 56.271 58.000 -0.094 0.000 0.964 176 F CB 1.457 40.389 39.000 -0.113 0.000 1.294 176 F HN 0.622 nan 8.300 nan 0.000 0.442 177 M N 4.703 124.309 119.600 0.010 0.000 2.520 177 M HA 0.798 5.278 4.480 0.000 0.000 0.280 177 M C -1.909 174.294 176.300 -0.162 0.000 1.232 177 M CA -0.782 54.418 55.300 -0.167 0.000 0.892 177 M CB 2.986 35.452 32.600 -0.224 0.000 1.728 177 M HN 1.034 nan 8.290 nan 0.000 0.475 178 M N 0.463 119.905 119.600 -0.264 0.000 2.683 178 M HA 0.666 5.146 4.480 0.000 0.000 0.274 178 M C -2.258 173.798 176.300 -0.406 0.000 1.272 178 M CA -0.805 54.309 55.300 -0.309 0.000 0.833 178 M CB 2.344 34.913 32.600 -0.052 0.000 1.708 178 M HN 0.765 nan 8.290 nan 0.000 0.463 179 Y N 0.800 121.165 120.300 0.109 0.000 2.377 179 Y HA 0.692 5.242 4.550 0.000 0.000 0.339 179 Y C -0.853 175.129 175.900 0.136 0.000 1.011 179 Y CA -1.004 57.161 58.100 0.109 0.000 1.093 179 Y CB 2.098 40.608 38.460 0.083 0.000 1.201 179 Y HN 0.596 nan 8.280 nan 0.000 0.455 180 L N 7.028 128.438 121.223 0.312 0.000 2.408 180 L HA 0.550 4.890 4.340 0.000 0.000 0.257 180 L C -2.843 174.197 176.870 0.284 0.000 1.053 180 L CA -2.391 52.612 54.840 0.272 0.000 0.922 180 L CB 0.792 42.991 42.059 0.234 0.000 1.261 180 L HN 0.266 nan 8.230 nan 0.000 0.458 181 P HA 0.372 nan 4.420 nan 0.000 0.285 181 P C -1.323 176.187 177.300 0.350 0.000 1.259 181 P CA -0.335 62.909 63.100 0.241 0.000 0.794 181 P CB 1.080 32.888 31.700 0.180 0.000 0.940 182 R N 2.853 123.524 120.500 0.285 0.000 2.739 182 R HA 0.806 5.146 4.340 0.000 0.000 0.271 182 R C -0.787 175.659 176.300 0.244 0.000 1.010 182 R CA -1.005 55.280 56.100 0.309 0.000 0.897 182 R CB 1.240 31.710 30.300 0.283 0.000 1.236 182 R HN 0.464 nan 8.270 nan 0.000 0.466 183 L N -1.716 119.637 121.223 0.216 0.000 2.459 183 L HA 0.709 5.049 4.340 0.000 0.000 0.238 183 L C -0.565 176.356 176.870 0.085 0.000 1.152 183 L CA -1.323 53.633 54.840 0.193 0.000 1.091 183 L CB 0.709 42.901 42.059 0.222 0.000 1.596 183 L HN 0.752 nan 8.230 nan 0.000 0.422 184 C N 0.842 120.160 119.300 0.031 0.000 2.601 184 C HA 0.308 4.768 4.460 0.000 0.000 0.409 184 C C 1.582 176.474 174.990 -0.163 0.000 1.293 184 C CA -0.081 58.822 59.018 -0.192 0.000 2.101 184 C CB 0.266 27.747 27.740 -0.432 0.000 2.639 184 C HN 0.812 nan 8.230 nan 0.000 0.592 185 E N 1.491 121.513 120.200 -0.298 0.000 2.371 185 E HA -0.011 4.340 4.350 0.000 0.000 0.194 185 E C 0.584 177.133 176.600 -0.085 0.000 1.012 185 E CA 0.501 56.793 56.400 -0.180 0.000 0.860 185 E CB -0.281 29.202 29.700 -0.362 0.000 0.811 185 E HN 0.847 nan 8.360 nan 0.000 0.502 186 H N -0.383 118.605 119.070 -0.136 0.000 2.692 186 H HA -0.154 4.402 4.556 0.000 0.000 0.316 186 H C 0.202 175.458 175.328 -0.120 0.000 1.176 186 H CA 0.594 56.545 56.048 -0.161 0.000 1.142 186 H CB -2.520 27.067 29.762 -0.292 0.000 1.475 186 H HN 0.195 nan 8.280 nan 0.000 0.423 187 C N 0.452 119.739 119.300 -0.022 0.000 2.796 187 C HA -0.046 4.414 4.460 0.000 0.000 0.394 187 C C 2.685 177.673 174.990 -0.003 0.000 1.276 187 C CA -0.289 58.748 59.018 0.032 0.000 2.038 187 C CB 0.054 27.856 27.740 0.105 0.000 2.709 187 C HN 0.578 nan 8.230 nan 0.000 0.709 188 L N 0.966 122.171 121.223 -0.029 0.000 2.375 188 L HA 0.056 4.396 4.340 0.000 0.000 0.215 188 L C 1.126 177.982 176.870 -0.022 0.000 1.108 188 L CA 1.069 55.836 54.840 -0.122 0.000 0.830 188 L CB -0.411 41.505 42.059 -0.239 0.000 0.959 188 L HN 0.760 nan 8.230 nan 0.000 0.457 189 N N 0.458 119.180 118.700 0.038 0.000 2.696 189 N HA 0.160 4.900 4.740 0.000 0.000 0.308 189 N C -2.568 173.126 175.510 0.307 0.000 1.915 189 N CA -2.043 51.048 53.050 0.068 0.000 0.906 189 N CB 0.663 39.069 38.487 -0.136 0.000 1.284 189 N HN -0.108 nan 8.380 nan 0.000 0.488 190 P HA 0.014 nan 4.420 nan 0.000 0.263 190 P C 0.384 177.895 177.300 0.352 0.000 1.195 190 P CA 0.132 63.393 63.100 0.268 0.000 0.762 190 P CB 1.392 33.165 31.700 0.122 0.000 0.799 191 A N 3.992 126.952 122.820 0.234 0.000 1.968 191 A HA -0.143 4.177 4.320 0.000 0.000 0.217 191 A C 2.310 179.812 177.584 -0.137 0.000 1.169 191 A CA 1.434 53.373 52.037 -0.164 0.000 0.638 191 A CB -1.518 17.274 19.000 -0.347 0.000 0.812 191 A HN 0.744 nan 8.150 nan 0.000 0.446 192 C N -1.608 117.670 119.300 -0.038 0.000 2.413 192 C HA -0.069 4.391 4.460 0.000 0.000 0.276 192 C C 2.309 177.295 174.990 -0.007 0.000 1.236 192 C CA 0.931 59.926 59.018 -0.037 0.000 1.735 192 C CB -1.671 26.048 27.740 -0.036 0.000 2.031 192 C HN 0.291 nan 8.230 nan 0.000 0.474 193 V N 2.196 122.131 119.914 0.035 0.000 2.392 193 V HA -0.142 3.978 4.120 0.000 0.000 0.249 193 V C 3.154 179.293 176.094 0.075 0.000 1.059 193 V CA 2.350 64.692 62.300 0.071 0.000 1.051 193 V CB -1.380 30.508 31.823 0.108 0.000 0.658 193 V HN 0.747 nan 8.190 nan 0.000 0.455 194 A N 0.361 123.218 122.820 0.063 0.000 2.016 194 A HA -0.115 4.205 4.320 0.000 0.000 0.217 194 A C 2.251 179.798 177.584 -0.061 0.000 1.162 194 A CA 1.770 53.826 52.037 0.032 0.000 0.662 194 A CB -0.554 18.441 19.000 -0.008 0.000 0.812 194 A HN 0.619 nan 8.150 nan 0.000 0.450 195 T N -4.296 110.200 114.554 -0.097 0.000 3.086 195 T HA 0.172 4.522 4.350 0.000 0.000 0.250 195 T C 0.450 175.140 174.700 -0.016 0.000 1.074 195 T CA 0.238 62.285 62.100 -0.090 0.000 0.988 195 T CB -1.095 67.693 68.868 -0.133 0.000 0.988 195 T HN 0.345 nan 8.240 nan 0.000 0.530 196 C N 3.445 122.763 119.300 0.029 0.000 2.246 196 C HA 0.531 4.991 4.460 0.000 0.000 0.329 196 C C -1.041 174.015 174.990 0.110 0.000 1.221 196 C CA -1.950 57.124 59.018 0.093 0.000 1.697 196 C CB 0.505 28.308 27.740 0.105 0.000 2.312 196 C HN 0.282 nan 8.230 nan 0.000 0.509 197 P HA -0.123 nan 4.420 nan 0.000 0.218 197 P C 1.461 178.854 177.300 0.156 0.000 1.148 197 P CA 1.726 64.858 63.100 0.053 0.000 0.822 197 P CB 0.088 31.682 31.700 -0.176 0.000 0.784 198 S N -2.339 113.558 115.700 0.329 0.000 2.548 198 S HA 0.282 4.752 4.470 0.000 0.000 0.215 198 S C 1.587 176.289 174.600 0.170 0.000 0.976 198 S CA 0.329 58.705 58.200 0.293 0.000 0.908 198 S CB -1.058 62.349 63.200 0.345 0.000 0.781 198 S HN 0.277 nan 8.310 nan 0.000 0.519 199 G N 0.971 109.860 108.800 0.148 0.000 2.198 199 G HA2 -0.207 3.753 3.960 0.000 0.000 0.260 199 G HA3 -0.207 3.753 3.960 0.000 0.000 0.260 199 G C 0.775 175.754 174.900 0.131 0.000 1.025 199 G CA 0.146 45.319 45.100 0.121 0.000 0.769 199 G HN 1.176 nan 8.290 nan 0.000 0.507 200 A N -0.966 121.935 122.820 0.134 0.000 2.167 200 A HA 0.551 4.871 4.320 0.000 0.000 0.214 200 A C 1.207 178.901 177.584 0.182 0.000 1.151 200 A CA 0.836 52.956 52.037 0.139 0.000 0.735 200 A CB 0.055 19.110 19.000 0.091 0.000 0.802 200 A HN 0.742 nan 8.150 nan 0.000 0.467 201 I N 0.179 120.836 120.570 0.145 0.000 2.385 201 I HA 0.492 4.662 4.170 0.000 0.000 0.294 201 I C -0.391 175.828 176.117 0.171 0.000 0.988 201 I CA -0.877 60.474 61.300 0.084 0.000 1.265 201 I CB 1.103 39.116 38.000 0.022 0.000 1.388 201 I HN 0.443 nan 8.210 nan 0.000 0.480 202 Y N 3.020 123.327 120.300 0.012 0.000 2.625 202 Y HA 0.582 5.132 4.550 0.000 0.000 0.338 202 Y C -1.211 174.697 175.900 0.013 0.000 1.123 202 Y CA -1.480 56.630 58.100 0.017 0.000 1.046 202 Y CB 1.222 39.686 38.460 0.007 0.000 1.299 202 Y HN 0.367 nan 8.280 nan 0.000 0.464 203 K N 2.311 122.817 120.400 0.176 0.000 2.265 203 K HA 0.489 4.809 4.320 0.000 0.000 0.267 203 K C -0.922 175.802 176.600 0.207 0.000 0.994 203 K CA -0.756 55.588 56.287 0.095 0.000 0.860 203 K CB 0.896 33.456 32.500 0.101 0.000 1.099 203 K HN 0.854 nan 8.250 nan 0.000 0.448 204 R N 2.612 123.195 120.500 0.139 0.000 2.489 204 R HA -0.036 4.304 4.340 0.000 0.000 0.287 204 R C 1.056 177.418 176.300 0.105 0.000 1.053 204 R CA 0.062 56.259 56.100 0.161 0.000 1.036 204 R CB 0.671 31.013 30.300 0.069 0.000 0.966 204 R HN 0.759 nan 8.270 nan 0.000 0.432 205 E N 2.937 123.190 120.200 0.088 0.000 2.047 205 E HA -0.242 4.108 4.350 0.000 0.000 0.191 205 E C 1.395 178.018 176.600 0.038 0.000 0.987 205 E CA 1.389 57.825 56.400 0.060 0.000 0.799 205 E CB 0.254 29.973 29.700 0.032 0.000 0.752 205 E HN 0.681 nan 8.360 nan 0.000 0.449 206 E N 0.938 121.157 120.200 0.033 0.000 2.153 206 E HA -0.204 4.146 4.350 0.000 0.000 0.194 206 E C 0.657 177.276 176.600 0.032 0.000 0.988 206 E CA 1.741 58.157 56.400 0.027 0.000 0.811 206 E CB -0.122 29.602 29.700 0.040 0.000 0.746 206 E HN 0.455 nan 8.360 nan 0.000 0.466 207 D N -1.983 118.436 120.400 0.033 0.000 2.556 207 D HA 0.230 4.870 4.640 0.000 0.000 0.237 207 D C 1.137 177.431 176.300 -0.009 0.000 1.296 207 D CA 0.224 54.236 54.000 0.021 0.000 0.807 207 D CB 0.318 41.134 40.800 0.027 0.000 1.084 207 D HN 0.234 nan 8.370 nan 0.000 0.510 208 G N 0.786 109.604 108.800 0.031 0.000 2.175 208 G HA2 -0.326 3.634 3.960 0.000 0.000 0.265 208 G HA3 -0.326 3.634 3.960 0.000 0.000 0.265 208 G C 0.183 175.029 174.900 -0.089 0.000 0.979 208 G CA 0.383 45.495 45.100 0.020 0.000 0.663 208 G HN 0.484 nan 8.290 nan 0.000 0.533 209 I N 0.780 121.267 120.570 -0.138 0.000 2.496 209 I HA 0.284 4.454 4.170 0.000 0.000 0.285 209 I C 0.700 176.767 176.117 -0.082 0.000 1.080 209 I CA -0.504 60.662 61.300 -0.223 0.000 1.404 209 I CB 1.356 39.225 38.000 -0.218 0.000 1.403 209 I HN -0.126 nan 8.210 nan 0.000 0.539 210 V N 7.996 127.991 119.914 0.135 0.000 2.383 210 V HA 0.412 4.532 4.120 0.000 0.000 0.275 210 V C 0.154 176.146 176.094 -0.170 0.000 1.036 210 V CA -0.364 61.909 62.300 -0.044 0.000 0.889 210 V CB 1.076 32.888 31.823 -0.019 0.000 0.985 210 V HN 0.474 nan 8.190 nan 0.000 0.459 211 L N 5.247 126.183 121.223 -0.479 0.000 2.323 211 L HA 0.654 4.994 4.340 0.000 0.000 0.265 211 L C -0.641 175.977 176.870 -0.419 0.000 1.012 211 L CA -0.773 53.792 54.840 -0.458 0.000 0.820 211 L CB 2.604 44.336 42.059 -0.545 0.000 1.334 211 L HN 0.412 nan 8.230 nan 0.000 0.427 212 I N 1.210 121.656 120.570 -0.206 0.000 2.328 212 I HA 0.129 4.299 4.170 0.000 0.000 0.287 212 I C -0.357 175.753 176.117 -0.012 0.000 1.012 212 I CA -0.397 60.854 61.300 -0.082 0.000 1.195 212 I CB 1.315 39.289 38.000 -0.044 0.000 1.350 212 I HN 0.522 nan 8.210 nan 0.000 0.464 213 D N 6.882 127.334 120.400 0.087 0.000 2.349 213 D HA -0.026 4.614 4.640 0.000 0.000 0.266 213 D C 1.016 177.356 176.300 0.067 0.000 1.293 213 D CA 0.152 54.237 54.000 0.143 0.000 0.926 213 D CB 1.060 41.994 40.800 0.223 0.000 1.090 213 D HN 0.394 nan 8.370 nan 0.000 0.502 214 Q N 2.707 122.536 119.800 0.049 0.000 2.364 214 Q HA -0.114 4.226 4.340 0.000 0.000 0.209 214 Q C 0.707 176.712 176.000 0.009 0.000 0.977 214 Q CA 0.884 56.699 55.803 0.019 0.000 0.885 214 Q CB 0.201 28.951 28.738 0.020 0.000 0.941 214 Q HN 0.576 nan 8.270 nan 0.000 0.464 215 D N -0.050 120.364 120.400 0.024 0.000 2.144 215 D HA -0.050 4.590 4.640 0.000 0.000 0.207 215 D C 1.590 177.891 176.300 0.002 0.000 0.970 215 D CA 0.759 54.767 54.000 0.013 0.000 0.853 215 D CB 0.273 41.087 40.800 0.023 0.000 1.007 215 D HN -0.040 nan 8.370 nan 0.000 0.469 216 K N 0.350 120.761 120.400 0.019 0.000 2.217 216 K HA 0.014 4.334 4.320 0.000 0.000 0.202 216 K C 0.789 177.385 176.600 -0.008 0.000 1.051 216 K CA -0.074 56.222 56.287 0.016 0.000 0.952 216 K CB -0.865 31.662 32.500 0.044 0.000 0.736 216 K HN 0.204 nan 8.250 nan 0.000 0.453 217 C N 2.761 122.054 119.300 -0.011 0.000 2.563 217 C HA 0.049 4.509 4.460 0.000 0.000 0.411 217 C C 1.404 176.301 174.990 -0.157 0.000 1.386 217 C CA -0.181 58.807 59.018 -0.050 0.000 1.703 217 C CB -0.158 27.567 27.740 -0.024 0.000 2.596 217 C HN 0.321 nan 8.230 nan 0.000 0.605 218 R N 3.038 123.338 120.500 -0.334 0.000 2.437 218 R HA 0.208 4.548 4.340 0.000 0.000 0.257 218 R C 1.580 177.454 176.300 -0.712 0.000 0.927 218 R CA 0.791 56.504 56.100 -0.645 0.000 1.078 218 R CB -0.127 29.504 30.300 -1.116 0.000 1.161 218 R HN 1.298 nan 8.270 nan 0.000 0.529 219 G N 0.799 109.391 108.800 -0.347 0.000 2.147 219 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 219 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 219 G C 0.520 175.432 174.900 0.020 0.000 1.005 219 G CA 0.314 45.389 45.100 -0.041 0.000 0.713 219 G HN 0.515 nan 8.290 nan 0.000 0.515 220 W N 0.273 121.626 121.300 0.088 0.000 2.721 220 W HA 0.120 4.780 4.660 0.000 0.000 0.245 220 W C 1.838 178.347 176.519 -0.016 0.000 1.276 220 W CA -0.136 57.222 57.345 0.023 0.000 1.342 220 W CB 0.062 29.523 29.460 0.002 0.000 1.135 220 W HN 0.660 nan 8.180 nan 0.000 0.654 221 R N -0.670 119.948 120.500 0.196 0.000 3.266 221 R HA -0.279 4.061 4.340 0.000 0.000 0.245 221 R C 0.345 176.674 176.300 0.049 0.000 0.941 221 R CA 1.389 57.526 56.100 0.062 0.000 0.638 221 R CB -2.414 27.754 30.300 -0.219 0.000 1.019 221 R HN 0.177 nan 8.270 nan 0.000 0.462 222 M N -0.726 118.927 119.600 0.089 0.000 2.615 222 M HA 0.088 4.568 4.480 0.000 0.000 0.262 222 M C 2.413 178.727 176.300 0.022 0.000 1.198 222 M CA 1.026 56.349 55.300 0.038 0.000 1.165 222 M CB -0.998 31.617 32.600 0.024 0.000 1.310 222 M HN 0.611 nan 8.290 nan 0.000 0.494 223 C N 0.437 119.761 119.300 0.040 0.000 2.403 223 C HA -0.128 4.332 4.460 0.000 0.000 0.277 223 C C 2.552 177.537 174.990 -0.010 0.000 1.248 223 C CA 0.335 59.359 59.018 0.010 0.000 1.762 223 C CB -1.760 25.999 27.740 0.031 0.000 2.014 223 C HN 0.478 nan 8.230 nan 0.000 0.486 224 I N 1.643 122.223 120.570 0.016 0.000 2.208 224 I HA -0.196 3.974 4.170 0.000 0.000 0.245 224 I C 2.884 178.987 176.117 -0.022 0.000 1.097 224 I CA 2.176 63.477 61.300 0.002 0.000 1.363 224 I CB -0.816 37.218 38.000 0.056 0.000 1.051 224 I HN 0.395 nan 8.210 nan 0.000 0.413 225 T N 0.288 114.843 114.554 0.002 0.000 2.812 225 T HA -0.059 4.291 4.350 0.000 0.000 0.264 225 T C 1.941 176.607 174.700 -0.056 0.000 1.042 225 T CA 1.307 63.414 62.100 0.012 0.000 1.140 225 T CB -0.577 68.337 68.868 0.076 0.000 0.870 225 T HN 0.572 nan 8.240 nan 0.000 0.445 226 G N 0.490 109.243 108.800 -0.078 0.000 2.446 226 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 226 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 226 G C 1.019 175.828 174.900 -0.152 0.000 1.168 226 G CA 0.682 45.695 45.100 -0.146 0.000 0.771 226 G HN 0.600 nan 8.290 nan 0.000 0.551 227 C N 3.418 122.658 119.300 -0.099 0.000 2.657 227 C HA 0.327 4.787 4.460 0.000 0.000 0.404 227 C C 0.040 174.972 174.990 -0.098 0.000 1.369 227 C CA -1.210 57.776 59.018 -0.053 0.000 1.665 227 C CB 0.814 28.529 27.740 -0.041 0.000 2.453 227 C HN 0.337 nan 8.230 nan 0.000 0.599 228 P HA -0.049 nan 4.420 nan 0.000 0.236 228 P C 0.334 177.449 177.300 -0.308 0.000 1.177 228 P CA 1.349 64.174 63.100 -0.460 0.000 0.773 228 P CB -0.031 31.088 31.700 -0.968 0.000 0.878 229 Y N -0.093 120.202 120.300 -0.009 0.000 2.457 229 Y HA 0.219 4.769 4.550 0.000 0.000 0.263 229 Y C 1.053 176.750 175.900 -0.338 0.000 1.164 229 Y CA -0.212 57.845 58.100 -0.072 0.000 1.274 229 Y CB -0.173 38.240 38.460 -0.077 0.000 1.097 229 Y HN -0.226 nan 8.280 nan 0.000 0.523 230 K N 0.655 120.987 120.400 -0.114 0.000 3.148 230 K HA -0.219 4.101 4.320 0.000 0.000 0.267 230 K C 0.138 176.523 176.600 -0.358 0.000 0.996 230 K CA 0.359 56.497 56.287 -0.249 0.000 0.737 230 K CB -1.039 31.284 32.500 -0.296 0.000 1.308 230 K HN 0.285 nan 8.250 nan 0.000 0.470 231 K N -0.022 120.210 120.400 -0.280 0.000 2.397 231 K HA 0.299 4.619 4.320 0.000 0.000 0.202 231 K C 0.717 177.076 176.600 -0.401 0.000 1.022 231 K CA -0.008 56.100 56.287 -0.299 0.000 1.141 231 K CB 0.469 32.901 32.500 -0.113 0.000 0.857 231 K HN 0.326 nan 8.250 nan 0.000 0.514 232 I N 1.364 121.672 120.570 -0.438 0.000 2.354 232 I HA 0.215 4.385 4.170 0.000 0.000 0.292 232 I C -0.816 175.102 176.117 -0.330 0.000 0.989 232 I CA -0.972 60.175 61.300 -0.256 0.000 1.188 232 I CB 0.933 38.867 38.000 -0.110 0.000 1.342 232 I HN -0.073 nan 8.210 nan 0.000 0.457 233 Y N 5.472 125.850 120.300 0.131 0.000 2.352 233 Y HA 0.341 4.891 4.550 0.000 0.000 0.339 233 Y C -0.137 175.897 175.900 0.223 0.000 0.992 233 Y CA -0.805 57.382 58.100 0.146 0.000 1.100 233 Y CB 1.434 39.881 38.460 -0.022 0.000 1.192 233 Y HN 0.365 nan 8.280 nan 0.000 0.458 234 F N 4.382 124.509 119.950 0.297 0.000 2.456 234 F HA 0.185 4.712 4.527 0.000 0.000 0.358 234 F C 0.355 176.330 175.800 0.291 0.000 1.095 234 F CA -0.592 57.555 58.000 0.245 0.000 1.216 234 F CB 0.480 39.617 39.000 0.230 0.000 1.125 234 F HN 0.491 nan 8.300 nan 0.000 0.549 235 N N 7.963 126.404 118.700 -0.431 0.000 2.482 235 N HA -0.030 4.710 4.740 0.000 0.000 0.242 235 N C 1.130 176.230 175.510 -0.682 0.000 1.100 235 N CA -0.411 52.388 53.050 -0.418 0.000 0.946 235 N CB 0.171 38.427 38.487 -0.385 0.000 1.227 235 N HN 0.866 nan 8.380 nan 0.000 0.508 236 W N 3.768 124.924 121.300 -0.241 0.000 2.387 236 W HA -0.120 4.540 4.660 0.000 0.000 0.272 236 W C 1.019 177.474 176.519 -0.108 0.000 1.224 236 W CA 0.177 57.458 57.345 -0.107 0.000 1.210 236 W CB -0.257 29.233 29.460 0.049 0.000 1.125 236 W HN 0.463 nan 8.180 nan 0.000 0.572 237 K N 1.734 121.805 120.400 -0.550 0.000 2.078 237 K HA -0.117 4.203 4.320 0.000 0.000 0.203 237 K C 2.563 179.012 176.600 -0.251 0.000 1.043 237 K CA 1.808 57.843 56.287 -0.420 0.000 0.960 237 K CB -0.395 31.641 32.500 -0.774 0.000 0.761 237 K HN 0.026 nan 8.250 nan 0.000 0.448 238 S N -0.810 114.695 115.700 -0.324 0.000 2.461 238 S HA 0.072 4.542 4.470 0.000 0.000 0.228 238 S C 1.443 175.921 174.600 -0.203 0.000 1.005 238 S CA 0.807 58.870 58.200 -0.228 0.000 0.942 238 S CB -0.033 63.031 63.200 -0.226 0.000 0.776 238 S HN 0.596 nan 8.310 nan 0.000 0.514 239 G N 0.815 109.421 108.800 -0.323 0.000 2.159 239 G HA2 -0.230 3.730 3.960 0.000 0.000 0.256 239 G HA3 -0.230 3.730 3.960 0.000 0.000 0.256 239 G C -0.083 174.690 174.900 -0.211 0.000 0.977 239 G CA 0.443 45.419 45.100 -0.207 0.000 0.652 239 G HN 0.634 nan 8.290 nan 0.000 0.531 240 K N -0.046 120.142 120.400 -0.353 0.000 2.350 240 K HA 0.673 4.993 4.320 0.000 0.000 0.241 240 K C -0.304 176.195 176.600 -0.167 0.000 0.994 240 K CA -0.668 55.530 56.287 -0.149 0.000 0.839 240 K CB 1.819 34.258 32.500 -0.102 0.000 1.244 240 K HN 0.075 nan 8.250 nan 0.000 0.443 241 S N 1.100 116.827 115.700 0.045 0.000 2.585 241 S HA 0.273 4.744 4.470 0.000 0.000 0.277 241 S C -0.652 173.982 174.600 0.056 0.000 1.241 241 S CA -0.669 57.598 58.200 0.111 0.000 1.041 241 S CB 0.904 64.214 63.200 0.184 0.000 0.987 241 S HN 0.400 nan 8.310 nan 0.000 0.512 242 E N 0.866 121.129 120.200 0.104 0.000 2.393 242 E HA 0.597 4.947 4.350 0.000 0.000 0.273 242 E C -1.010 175.640 176.600 0.084 0.000 0.918 242 E CA -0.973 55.492 56.400 0.108 0.000 0.773 242 E CB 2.230 32.058 29.700 0.213 0.000 1.275 242 E HN 0.644 nan 8.360 nan 0.000 0.451 243 K N -0.996 119.245 120.400 -0.265 0.000 2.617 243 K HA 0.390 4.710 4.320 0.000 0.000 0.293 243 K C -0.690 175.034 176.600 -1.461 0.000 1.034 243 K CA -0.917 54.935 56.287 -0.725 0.000 0.884 243 K CB 1.110 33.404 32.500 -0.343 0.000 1.541 243 K HN 0.619 nan 8.250 nan 0.000 0.409 244 C N 2.283 120.795 119.300 -1.314 0.000 2.465 244 C HA 0.138 4.598 4.460 0.000 0.000 0.402 244 C C 1.478 176.270 174.990 -0.329 0.000 1.448 244 C CA -0.088 58.472 59.018 -0.764 0.000 1.589 244 C CB -1.664 25.977 27.740 -0.166 0.000 2.535 244 C HN 0.745 nan 8.230 nan 0.000 0.600 245 I N 3.312 123.718 120.570 -0.272 0.000 3.914 245 I HA 0.370 4.540 4.170 0.000 0.000 0.333 245 I C 0.728 176.886 176.117 0.069 0.000 1.449 245 I CA -0.442 60.820 61.300 -0.063 0.000 1.135 245 I CB -0.597 37.310 38.000 -0.155 0.000 1.073 245 I HN 0.682 nan 8.210 nan 0.000 0.401 246 F N 2.060 121.939 119.950 -0.118 0.000 3.079 246 F HA -0.347 4.181 4.527 0.000 0.000 0.274 246 F C 1.111 176.830 175.800 -0.135 0.000 0.940 246 F CA 0.223 58.116 58.000 -0.180 0.000 0.932 246 F CB -1.698 36.990 39.000 -0.520 0.000 0.891 246 F HN 0.542 nan 8.300 nan 0.000 0.722 247 C N -0.050 119.108 119.300 -0.236 0.000 3.744 247 C HA -0.311 4.149 4.460 0.000 0.000 0.288 247 C C 2.111 177.023 174.990 -0.131 0.000 1.423 247 C CA 1.033 59.919 59.018 -0.220 0.000 2.060 247 C CB -3.098 24.579 27.740 -0.105 0.000 1.337 247 C HN 0.853 nan 8.230 nan 0.000 0.640 248 Y N -0.046 120.192 120.300 -0.103 0.000 2.241 248 Y HA -0.106 4.444 4.550 0.000 0.000 0.286 248 Y C -0.294 175.605 175.900 -0.001 0.000 1.166 248 Y CA 1.791 59.873 58.100 -0.030 0.000 1.203 248 Y CB -1.962 36.477 38.460 -0.036 0.000 0.977 248 Y HN 0.354 nan 8.280 nan 0.000 0.529 249 P HA -0.119 nan 4.420 nan 0.000 0.219 249 P C 1.038 178.332 177.300 -0.009 0.000 1.146 249 P CA 2.021 65.053 63.100 -0.113 0.000 0.808 249 P CB 0.019 31.631 31.700 -0.146 0.000 0.779 250 R N -1.374 119.119 120.500 -0.011 0.000 2.087 250 R HA 0.127 4.467 4.340 0.000 0.000 0.216 250 R C 2.154 178.448 176.300 -0.009 0.000 1.114 250 R CA 0.577 56.668 56.100 -0.015 0.000 1.002 250 R CB -0.735 29.544 30.300 -0.036 0.000 0.903 250 R HN 0.105 nan 8.270 nan 0.000 0.445 251 I N 2.046 122.618 120.570 0.003 0.000 2.248 251 I HA -0.263 3.907 4.170 0.000 0.000 0.248 251 I C 1.856 178.003 176.117 0.051 0.000 1.107 251 I CA 1.643 62.963 61.300 0.034 0.000 1.373 251 I CB -0.876 37.188 38.000 0.107 0.000 1.055 251 I HN 0.275 nan 8.210 nan 0.000 0.418 252 E N 0.479 120.723 120.200 0.073 0.000 2.219 252 E HA -0.181 4.169 4.350 0.000 0.000 0.198 252 E C 1.837 178.444 176.600 0.012 0.000 0.998 252 E CA 1.352 57.790 56.400 0.064 0.000 0.818 252 E CB -0.053 29.709 29.700 0.103 0.000 0.741 252 E HN 0.521 nan 8.360 nan 0.000 0.477 253 A N -0.699 122.122 122.820 0.001 0.000 2.390 253 A HA 0.420 4.740 4.320 0.000 0.000 0.232 253 A C 1.368 178.937 177.584 -0.024 0.000 1.233 253 A CA 0.532 52.555 52.037 -0.023 0.000 0.907 253 A CB 0.402 19.392 19.000 -0.016 0.000 0.967 253 A HN 0.263 nan 8.150 nan 0.000 0.512 254 G N -1.075 107.718 108.800 -0.012 0.000 2.134 254 G HA2 -0.170 3.790 3.960 0.000 0.000 0.209 254 G HA3 -0.170 3.790 3.960 0.000 0.000 0.209 254 G C -0.077 174.825 174.900 0.003 0.000 0.993 254 G CA 0.170 45.270 45.100 0.001 0.000 0.669 254 G HN 0.475 nan 8.290 nan 0.000 0.519 255 Q N 0.668 120.455 119.800 -0.020 0.000 2.214 255 Q HA 0.604 4.944 4.340 0.000 0.000 0.251 255 Q C -1.821 174.099 176.000 -0.135 0.000 0.936 255 Q CA -1.810 53.961 55.803 -0.055 0.000 0.894 255 Q CB 1.808 30.514 28.738 -0.053 0.000 1.252 255 Q HN 0.305 nan 8.270 nan 0.000 0.448 256 P HA 0.055 nan 4.420 nan 0.000 0.274 256 P C -0.534 176.542 177.300 -0.372 0.000 1.256 256 P CA -0.354 62.475 63.100 -0.452 0.000 0.795 256 P CB 0.402 31.450 31.700 -1.087 0.000 1.038 257 T N -2.585 111.716 114.554 -0.421 0.000 2.813 257 T HA 0.087 4.437 4.350 0.000 0.000 0.297 257 T C 1.507 176.064 174.700 -0.239 0.000 1.036 257 T CA -0.496 61.389 62.100 -0.359 0.000 1.044 257 T CB -0.211 68.335 68.868 -0.537 0.000 0.993 257 T HN 0.091 nan 8.240 nan 0.000 0.535 258 V N 1.171 121.025 119.914 -0.099 0.000 2.343 258 V HA -0.203 3.917 4.120 0.000 0.000 0.247 258 V C 3.107 179.168 176.094 -0.054 0.000 1.051 258 V CA 2.206 64.474 62.300 -0.052 0.000 1.036 258 V CB -1.260 30.584 31.823 0.036 0.000 0.654 258 V HN 1.188 nan 8.190 nan 0.000 0.451 259 C N -1.354 117.930 119.300 -0.027 0.000 2.437 259 C HA -0.001 4.459 4.460 0.000 0.000 0.283 259 C C 2.771 177.745 174.990 -0.027 0.000 1.424 259 C CA 0.452 59.471 59.018 0.002 0.000 1.782 259 C CB -1.315 26.455 27.740 0.050 0.000 1.833 259 C HN 0.464 nan 8.230 nan 0.000 0.532 260 S N 0.864 116.496 115.700 -0.114 0.000 2.371 260 S HA -0.089 4.381 4.470 0.000 0.000 0.221 260 S C 1.926 176.439 174.600 -0.144 0.000 1.036 260 S CA 1.236 59.370 58.200 -0.110 0.000 0.965 260 S CB -0.391 62.659 63.200 -0.251 0.000 0.845 260 S HN 0.804 nan 8.310 nan 0.000 0.475 261 E N 0.925 120.921 120.200 -0.340 0.000 2.152 261 E HA -0.118 4.232 4.350 0.000 0.000 0.192 261 E C 1.654 178.261 176.600 0.012 0.000 0.983 261 E CA 1.458 57.724 56.400 -0.224 0.000 0.818 261 E CB 0.010 29.572 29.700 -0.230 0.000 0.758 261 E HN 0.620 nan 8.360 nan 0.000 0.467 262 T N -1.800 112.748 114.554 -0.010 0.000 3.129 262 T HA 0.025 4.375 4.350 0.000 0.000 0.251 262 T C 0.947 175.673 174.700 0.043 0.000 1.117 262 T CA -0.115 61.997 62.100 0.021 0.000 1.034 262 T CB -0.560 68.311 68.868 0.004 0.000 0.968 262 T HN 0.160 nan 8.240 nan 0.000 0.526 263 C N 3.151 122.486 119.300 0.059 0.000 2.667 263 C HA 0.307 4.767 4.460 0.000 0.000 0.385 263 C C 2.103 177.126 174.990 0.056 0.000 1.299 263 C CA -0.621 58.432 59.018 0.058 0.000 1.554 263 C CB -1.764 26.016 27.740 0.066 0.000 2.275 263 C HN 0.493 nan 8.230 nan 0.000 0.588 264 V N 6.257 126.196 119.914 0.042 0.000 2.392 264 V HA -0.094 4.026 4.120 0.000 0.000 0.249 264 V C 2.484 178.599 176.094 0.034 0.000 1.059 264 V CA 2.465 64.787 62.300 0.037 0.000 1.051 264 V CB -1.053 30.786 31.823 0.028 0.000 0.658 264 V HN 1.035 nan 8.190 nan 0.000 0.455 265 G N -0.719 108.102 108.800 0.035 0.000 2.744 265 G HA2 -0.095 3.866 3.960 0.000 0.000 0.211 265 G HA3 -0.095 3.866 3.960 0.000 0.000 0.211 265 G C 0.795 175.714 174.900 0.031 0.000 1.143 265 G CA -0.013 45.112 45.100 0.040 0.000 0.788 265 G HN 0.563 nan 8.290 nan 0.000 0.534 266 R N -0.720 119.787 120.500 0.012 0.000 3.267 266 R HA -0.194 4.146 4.340 0.000 0.000 0.254 266 R C 1.065 177.323 176.300 -0.071 0.000 0.993 266 R CA 0.854 56.923 56.100 -0.052 0.000 0.670 266 R CB -2.436 27.833 30.300 -0.053 0.000 1.125 266 R HN 0.676 nan 8.270 nan 0.000 0.434 267 I N -3.143 117.415 120.570 -0.020 0.000 4.181 267 I HA 0.144 4.314 4.170 0.000 0.000 0.331 267 I C 0.329 176.488 176.117 0.070 0.000 1.312 267 I CA -0.116 61.230 61.300 0.078 0.000 1.146 267 I CB 0.349 38.428 38.000 0.130 0.000 1.074 267 I HN 0.050 nan 8.210 nan 0.000 0.402 268 R N 1.402 121.862 120.500 -0.067 0.000 2.312 268 R HA 0.489 4.829 4.340 0.000 0.000 0.311 268 R C -1.706 174.471 176.300 -0.204 0.000 1.004 268 R CA -0.450 55.654 56.100 0.008 0.000 0.902 268 R CB 1.009 31.363 30.300 0.091 0.000 1.073 268 R HN 0.157 nan 8.270 nan 0.000 0.457 269 Y N 2.492 122.841 120.300 0.082 0.000 2.376 269 Y HA 0.387 4.937 4.550 0.000 0.000 0.340 269 Y C -0.030 175.943 175.900 0.121 0.000 0.965 269 Y CA -0.846 57.291 58.100 0.061 0.000 1.078 269 Y CB 1.758 40.243 38.460 0.042 0.000 1.193 269 Y HN 0.259 nan 8.280 nan 0.000 0.452 270 L N 3.399 124.793 121.223 0.285 0.000 2.305 270 L HA 0.885 5.225 4.340 0.000 0.000 0.284 270 L C 0.118 177.095 176.870 0.178 0.000 1.013 270 L CA -0.549 54.436 54.840 0.242 0.000 0.819 270 L CB 1.730 43.939 42.059 0.250 0.000 1.227 270 L HN 0.853 nan 8.230 nan 0.000 0.417 271 G N 2.083 110.949 108.800 0.110 0.000 2.720 271 G HA2 0.519 4.479 3.960 0.000 0.000 0.295 271 G HA3 0.519 4.479 3.960 0.000 0.000 0.295 271 G C -1.295 173.598 174.900 -0.012 0.000 1.437 271 G CA -0.526 44.604 45.100 0.050 0.000 0.886 271 G HN 0.210 nan 8.290 nan 0.000 0.509 272 V N 1.058 120.956 119.914 -0.026 0.000 2.811 272 V HA 0.430 4.550 4.120 0.000 0.000 0.302 272 V C 0.238 176.257 176.094 -0.125 0.000 1.063 272 V CA -0.019 62.245 62.300 -0.060 0.000 1.088 272 V CB 1.189 32.985 31.823 -0.044 0.000 0.982 272 V HN 0.539 nan 8.190 nan 0.000 0.485 273 L N 4.973 126.106 121.223 -0.150 0.000 2.438 273 L HA 0.517 4.857 4.340 0.000 0.000 0.270 273 L C -0.856 175.964 176.870 -0.083 0.000 0.972 273 L CA -0.458 54.239 54.840 -0.239 0.000 0.831 273 L CB 1.931 43.648 42.059 -0.570 0.000 1.273 273 L HN 0.428 nan 8.230 nan 0.000 0.405 274 L N 4.180 125.368 121.223 -0.058 0.000 2.289 274 L HA 0.481 4.821 4.340 0.000 0.000 0.285 274 L C -0.814 176.137 176.870 0.135 0.000 1.049 274 L CA -0.673 54.157 54.840 -0.018 0.000 0.804 274 L CB 0.888 42.904 42.059 -0.070 0.000 1.195 274 L HN 0.482 nan 8.230 nan 0.000 0.428 275 Y N -0.225 120.110 120.300 0.058 0.000 2.576 275 Y HA 0.507 5.057 4.550 0.000 0.000 0.346 275 Y C -0.861 175.084 175.900 0.074 0.000 1.018 275 Y CA -1.668 56.516 58.100 0.139 0.000 1.050 275 Y CB 1.225 39.817 38.460 0.219 0.000 1.280 275 Y HN 0.416 nan 8.280 nan 0.000 0.474 276 D N 2.073 122.602 120.400 0.216 0.000 2.411 276 D HA 0.345 4.985 4.640 0.000 0.000 0.225 276 D C 0.850 177.266 176.300 0.194 0.000 1.156 276 D CA 0.212 54.270 54.000 0.097 0.000 0.874 276 D CB 1.431 42.274 40.800 0.071 0.000 1.034 276 D HN 0.859 nan 8.370 nan 0.000 0.502 277 A N 3.904 126.806 122.820 0.138 0.000 2.024 277 A HA -0.175 4.146 4.320 0.000 0.000 0.220 277 A C 1.673 179.326 177.584 0.115 0.000 1.164 277 A CA 1.072 53.242 52.037 0.223 0.000 0.643 277 A CB -0.070 19.017 19.000 0.145 0.000 0.806 277 A HN 0.513 nan 8.150 nan 0.000 0.451 278 D N -0.510 119.927 120.400 0.062 0.000 2.348 278 D HA 0.122 4.762 4.640 0.000 0.000 0.216 278 D C 1.657 177.971 176.300 0.024 0.000 0.970 278 D CA 1.074 55.093 54.000 0.032 0.000 0.889 278 D CB 0.027 40.836 40.800 0.014 0.000 0.912 278 D HN 0.455 nan 8.370 nan 0.000 0.524 279 A N -0.283 122.560 122.820 0.038 0.000 2.348 279 A HA 0.180 4.500 4.320 0.000 0.000 0.224 279 A C 2.014 179.594 177.584 -0.005 0.000 1.227 279 A CA -0.254 51.791 52.037 0.012 0.000 0.885 279 A CB -0.108 18.901 19.000 0.015 0.000 0.933 279 A HN 0.091 nan 8.150 nan 0.000 0.506 280 I N -0.338 120.238 120.570 0.011 0.000 2.099 280 I HA -0.260 3.910 4.170 0.000 0.000 0.239 280 I C 2.637 178.701 176.117 -0.089 0.000 1.066 280 I CA 1.755 63.037 61.300 -0.030 0.000 1.324 280 I CB -0.178 37.817 38.000 -0.007 0.000 1.037 280 I HN 0.381 nan 8.210 nan 0.000 0.401 281 E N 1.372 121.517 120.200 -0.092 0.000 2.051 281 E HA -0.264 4.086 4.350 0.000 0.000 0.192 281 E C 2.305 178.837 176.600 -0.114 0.000 0.991 281 E CA 1.432 57.750 56.400 -0.136 0.000 0.799 281 E CB -0.180 29.459 29.700 -0.102 0.000 0.748 281 E HN 0.321 nan 8.360 nan 0.000 0.449 282 R N -0.105 120.351 120.500 -0.073 0.000 2.083 282 R HA -0.155 4.185 4.340 0.000 0.000 0.237 282 R C 2.273 178.533 176.300 -0.068 0.000 1.137 282 R CA 1.604 57.668 56.100 -0.060 0.000 0.951 282 R CB -0.249 30.026 30.300 -0.041 0.000 0.851 282 R HN 0.171 nan 8.270 nan 0.000 0.434 283 A N 0.296 123.072 122.820 -0.074 0.000 1.897 283 A HA 0.010 4.330 4.320 0.000 0.000 0.215 283 A C 2.226 179.759 177.584 -0.086 0.000 1.181 283 A CA 1.353 53.343 52.037 -0.078 0.000 0.620 283 A CB -0.519 18.430 19.000 -0.085 0.000 0.821 283 A HN 0.497 nan 8.150 nan 0.000 0.443 284 A N 0.136 122.885 122.820 -0.118 0.000 2.119 284 A HA 0.057 4.377 4.320 0.000 0.000 0.217 284 A C 2.030 179.531 177.584 -0.138 0.000 1.153 284 A CA 1.708 53.655 52.037 -0.150 0.000 0.692 284 A CB -0.567 18.270 19.000 -0.272 0.000 0.799 284 A HN 0.964 nan 8.150 nan 0.000 0.458 285 S N -1.499 114.131 115.700 -0.116 0.000 2.575 285 S HA 0.180 4.650 4.470 0.000 0.000 0.237 285 S C 0.585 175.157 174.600 -0.047 0.000 0.975 285 S CA 0.316 58.467 58.200 -0.081 0.000 0.960 285 S CB -0.779 62.371 63.200 -0.084 0.000 0.822 285 S HN 0.312 nan 8.310 nan 0.000 0.472 286 T N 1.696 116.223 114.554 -0.045 0.000 2.932 286 T HA 0.079 4.429 4.350 0.000 0.000 0.312 286 T C 1.127 175.816 174.700 -0.019 0.000 1.071 286 T CA 0.233 62.314 62.100 -0.032 0.000 1.128 286 T CB 0.768 69.615 68.868 -0.034 0.000 0.984 286 T HN 0.597 nan 8.240 nan 0.000 0.549 287 E N 2.880 123.071 120.200 -0.014 0.000 2.017 287 E HA -0.152 4.198 4.350 0.000 0.000 0.193 287 E C 0.729 177.327 176.600 -0.003 0.000 0.997 287 E CA 0.785 57.181 56.400 -0.007 0.000 0.804 287 E CB 0.035 29.731 29.700 -0.007 0.000 0.757 287 E HN 0.587 nan 8.360 nan 0.000 0.448 288 N N 0.786 119.483 118.700 -0.006 0.000 2.422 288 N HA -0.053 4.687 4.740 0.000 0.000 0.264 288 N C 0.213 175.722 175.510 -0.002 0.000 1.063 288 N CA 0.116 53.165 53.050 -0.003 0.000 0.959 288 N CB 1.106 39.590 38.487 -0.005 0.000 1.087 288 N HN 0.282 nan 8.380 nan 0.000 0.483 289 E N 2.720 122.921 120.200 0.002 0.000 2.333 289 E HA -0.169 4.181 4.350 0.000 0.000 0.198 289 E C 0.457 177.055 176.600 -0.003 0.000 1.007 289 E CA 1.066 57.467 56.400 0.003 0.000 0.845 289 E CB 0.010 29.714 29.700 0.006 0.000 0.766 289 E HN 0.518 nan 8.360 nan 0.000 0.507 290 K N 0.298 120.696 120.400 -0.003 0.000 2.525 290 K HA -0.027 4.293 4.320 0.000 0.000 0.192 290 K C 0.523 177.137 176.600 0.023 0.000 1.029 290 K CA 0.667 56.956 56.287 0.003 0.000 1.029 290 K CB 0.304 32.803 32.500 -0.002 0.000 0.814 290 K HN 0.124 nan 8.250 nan 0.000 0.503 291 D N 0.365 120.770 120.400 0.008 0.000 2.389 291 D HA 0.048 4.688 4.640 0.000 0.000 0.206 291 D C 1.611 177.903 176.300 -0.014 0.000 1.055 291 D CA 0.188 54.185 54.000 -0.006 0.000 0.856 291 D CB 0.252 41.039 40.800 -0.021 0.000 0.957 291 D HN 0.063 nan 8.370 nan 0.000 0.509 292 L N 0.451 121.677 121.223 0.004 0.000 2.079 292 L HA -0.228 4.112 4.340 0.000 0.000 0.210 292 L C 2.424 179.308 176.870 0.023 0.000 1.081 292 L CA 1.154 55.995 54.840 0.002 0.000 0.752 292 L CB -0.493 41.574 42.059 0.012 0.000 0.896 292 L HN 0.101 nan 8.230 nan 0.000 0.433 293 Y N 1.084 121.333 120.300 -0.084 0.000 2.070 293 Y HA -0.344 4.206 4.550 0.000 0.000 0.280 293 Y C 2.686 178.562 175.900 -0.040 0.000 1.148 293 Y CA 2.099 60.137 58.100 -0.104 0.000 1.125 293 Y CB -0.655 37.712 38.460 -0.156 0.000 0.975 293 Y HN 0.120 nan 8.280 nan 0.000 0.492 294 Q N 0.492 120.011 119.800 -0.469 0.000 2.119 294 Q HA -0.123 4.217 4.340 0.000 0.000 0.201 294 Q C 2.117 177.947 176.000 -0.284 0.000 0.972 294 Q CA 1.582 57.072 55.803 -0.522 0.000 0.847 294 Q CB -0.224 28.319 28.738 -0.326 0.000 0.903 294 Q HN 0.272 nan 8.270 nan 0.000 0.433 295 R N 0.001 120.395 120.500 -0.178 0.000 2.120 295 R HA -0.118 4.222 4.340 0.000 0.000 0.234 295 R C 2.051 178.245 176.300 -0.178 0.000 1.123 295 R CA 1.480 57.495 56.100 -0.140 0.000 0.975 295 R CB -0.472 29.772 30.300 -0.093 0.000 0.866 295 R HN 0.558 nan 8.270 nan 0.000 0.446 296 Q N 0.391 120.076 119.800 -0.192 0.000 2.083 296 Q HA -0.004 4.336 4.340 0.000 0.000 0.198 296 Q C 2.168 177.799 176.000 -0.615 0.000 0.969 296 Q CA 0.794 56.410 55.803 -0.311 0.000 0.838 296 Q CB 0.035 28.702 28.738 -0.118 0.000 0.900 296 Q HN 0.253 nan 8.270 nan 0.000 0.436 297 L N 0.993 121.965 121.223 -0.418 0.000 2.129 297 L HA -0.238 4.102 4.340 0.000 0.000 0.212 297 L C 1.655 178.369 176.870 -0.260 0.000 1.087 297 L CA 1.133 55.755 54.840 -0.363 0.000 0.757 297 L CB -0.377 41.554 42.059 -0.213 0.000 0.896 297 L HN 0.270 nan 8.230 nan 0.000 0.434 298 D N -0.814 119.454 120.400 -0.219 0.000 2.269 298 D HA -0.097 4.543 4.640 0.000 0.000 0.208 298 D C 2.115 178.366 176.300 -0.082 0.000 0.963 298 D CA 0.741 54.671 54.000 -0.116 0.000 0.864 298 D CB 0.170 40.908 40.800 -0.103 0.000 0.936 298 D HN 0.126 nan 8.370 nan 0.000 0.505 299 V N 0.294 120.111 119.914 -0.163 0.000 3.306 299 V HA 0.014 4.134 4.120 0.000 0.000 0.264 299 V C 0.829 177.003 176.094 0.134 0.000 1.149 299 V CA 0.282 62.551 62.300 -0.052 0.000 1.143 299 V CB -0.377 31.384 31.823 -0.103 0.000 0.767 299 V HN 0.071 nan 8.190 nan 0.000 0.476 300 F N 0.229 120.209 119.950 0.051 0.000 2.399 300 F HA 0.424 4.951 4.527 0.000 0.000 0.342 300 F C 0.163 176.016 175.800 0.088 0.000 1.106 300 F CA -0.673 57.371 58.000 0.073 0.000 1.196 300 F CB 0.777 39.787 39.000 0.016 0.000 1.163 300 F HN -0.053 nan 8.300 nan 0.000 0.547 301 L N 1.705 123.104 121.223 0.293 0.000 2.331 301 L HA 0.294 4.634 4.340 0.000 0.000 0.275 301 L C -0.555 176.384 176.870 0.115 0.000 1.022 301 L CA -1.001 53.932 54.840 0.155 0.000 0.812 301 L CB 1.453 43.552 42.059 0.066 0.000 1.257 301 L HN 0.483 nan 8.230 nan 0.000 0.435 302 D N 3.807 124.245 120.400 0.064 0.000 2.344 302 D HA 0.107 4.747 4.640 0.000 0.000 0.253 302 D C -1.409 174.782 176.300 -0.182 0.000 1.255 302 D CA -1.808 52.160 54.000 -0.053 0.000 0.894 302 D CB 1.079 41.900 40.800 0.035 0.000 1.067 302 D HN 0.214 nan 8.370 nan 0.000 0.492 303 P HA -0.127 nan 4.420 nan 0.000 0.226 303 P C 0.265 177.448 177.300 -0.195 0.000 1.146 303 P CA 0.715 63.648 63.100 -0.279 0.000 0.773 303 P CB 0.410 31.878 31.700 -0.387 0.000 0.772 304 N N -0.444 118.146 118.700 -0.183 0.000 2.254 304 N HA -0.008 4.732 4.740 0.000 0.000 0.190 304 N C 0.284 175.751 175.510 -0.071 0.000 1.107 304 N CA 0.190 53.173 53.050 -0.112 0.000 0.869 304 N CB -0.037 38.390 38.487 -0.100 0.000 0.983 304 N HN 0.150 nan 8.380 nan 0.000 0.487 305 D N 2.524 122.883 120.400 -0.068 0.000 2.339 305 D HA 0.076 4.716 4.640 0.000 0.000 0.256 305 D C -1.362 174.914 176.300 -0.041 0.000 1.214 305 D CA -1.991 51.985 54.000 -0.041 0.000 0.877 305 D CB 1.566 42.349 40.800 -0.029 0.000 1.111 305 D HN 0.057 nan 8.370 nan 0.000 0.478 306 P HA -0.180 nan 4.420 nan 0.000 0.221 306 P C 1.141 178.423 177.300 -0.029 0.000 1.145 306 P CA 0.897 63.978 63.100 -0.031 0.000 0.795 306 P CB 0.410 32.095 31.700 -0.024 0.000 0.775 307 K N 0.266 120.650 120.400 -0.026 0.000 2.062 307 K HA -0.051 4.269 4.320 0.000 0.000 0.205 307 K C 1.906 178.488 176.600 -0.029 0.000 1.051 307 K CA 0.977 57.250 56.287 -0.023 0.000 0.941 307 K CB -0.248 32.242 32.500 -0.017 0.000 0.719 307 K HN -0.085 nan 8.250 nan 0.000 0.440 308 V N 1.647 121.540 119.914 -0.034 0.000 2.379 308 V HA -0.219 3.901 4.120 0.000 0.000 0.245 308 V C 2.279 178.342 176.094 -0.052 0.000 1.044 308 V CA 1.478 63.753 62.300 -0.041 0.000 1.036 308 V CB -0.289 31.506 31.823 -0.047 0.000 0.664 308 V HN 0.298 nan 8.190 nan 0.000 0.453 309 I N 0.031 120.569 120.570 -0.054 0.000 2.127 309 I HA -0.307 3.863 4.170 0.000 0.000 0.241 309 I C 2.624 178.712 176.117 -0.048 0.000 1.075 309 I CA 2.126 63.393 61.300 -0.055 0.000 1.334 309 I CB -0.444 37.526 38.000 -0.051 0.000 1.040 309 I HN 0.384 nan 8.210 nan 0.000 0.405 310 E N 0.416 120.592 120.200 -0.040 0.000 2.085 310 E HA -0.334 4.016 4.350 0.000 0.000 0.194 310 E C 2.148 178.725 176.600 -0.038 0.000 0.994 310 E CA 1.629 58.008 56.400 -0.036 0.000 0.801 310 E CB 0.034 29.716 29.700 -0.029 0.000 0.743 310 E HN 0.333 nan 8.360 nan 0.000 0.453 311 Q N 0.212 119.988 119.800 -0.040 0.000 2.123 311 Q HA -0.064 4.276 4.340 0.000 0.000 0.199 311 Q C 1.782 177.750 176.000 -0.053 0.000 0.966 311 Q CA 1.658 57.436 55.803 -0.042 0.000 0.845 311 Q CB -0.303 28.411 28.738 -0.039 0.000 0.907 311 Q HN 0.292 nan 8.270 nan 0.000 0.439 312 A N 0.585 123.369 122.820 -0.060 0.000 1.865 312 A HA -0.183 4.138 4.320 0.000 0.000 0.217 312 A C 2.134 179.678 177.584 -0.067 0.000 1.191 312 A CA 1.675 53.668 52.037 -0.072 0.000 0.623 312 A CB -0.891 18.064 19.000 -0.076 0.000 0.826 312 A HN 0.487 nan 8.150 nan 0.000 0.444 313 I N -0.581 119.953 120.570 -0.059 0.000 2.127 313 I HA -0.308 3.862 4.170 0.000 0.000 0.241 313 I C 2.600 178.686 176.117 -0.052 0.000 1.075 313 I CA 2.026 63.292 61.300 -0.056 0.000 1.334 313 I CB -0.359 37.611 38.000 -0.049 0.000 1.040 313 I HN 0.390 nan 8.210 nan 0.000 0.405 314 K N 0.669 121.042 120.400 -0.046 0.000 2.113 314 K HA -0.236 4.084 4.320 0.000 0.000 0.208 314 K C 1.176 177.749 176.600 -0.044 0.000 1.047 314 K CA 1.802 58.065 56.287 -0.041 0.000 0.928 314 K CB -0.045 32.433 32.500 -0.036 0.000 0.716 314 K HN 0.280 nan 8.250 nan 0.000 0.446 315 D N -1.093 119.275 120.400 -0.052 0.000 2.336 315 D HA 0.053 4.693 4.640 0.000 0.000 0.229 315 D C 0.828 177.092 176.300 -0.060 0.000 1.061 315 D CA 0.939 54.904 54.000 -0.057 0.000 0.875 315 D CB 0.703 41.461 40.800 -0.070 0.000 0.904 315 D HN 0.542 nan 8.370 nan 0.000 0.525 316 G N 0.661 109.425 108.800 -0.060 0.000 2.176 316 G HA2 -0.234 3.726 3.960 0.000 0.000 0.232 316 G HA3 -0.234 3.726 3.960 0.000 0.000 0.232 316 G C 0.272 175.128 174.900 -0.075 0.000 0.986 316 G CA -0.434 44.628 45.100 -0.063 0.000 0.643 316 G HN 0.227 nan 8.290 nan 0.000 0.522 317 I N 1.949 122.471 120.570 -0.079 0.000 2.517 317 I HA 0.245 4.415 4.170 0.000 0.000 0.285 317 I C -1.545 174.512 176.117 -0.099 0.000 1.106 317 I CA -2.664 58.587 61.300 -0.083 0.000 1.402 317 I CB -0.040 37.910 38.000 -0.083 0.000 1.399 317 I HN -0.101 nan 8.210 nan 0.000 0.535 318 P HA 0.102 nan 4.420 nan 0.000 0.268 318 P C 1.139 178.364 177.300 -0.126 0.000 1.208 318 P CA -0.184 62.781 63.100 -0.226 0.000 0.777 318 P CB 0.783 32.219 31.700 -0.441 0.000 0.875 319 L N 1.368 122.521 121.223 -0.116 0.000 2.017 319 L HA -0.217 4.123 4.340 0.000 0.000 0.208 319 L C 2.385 179.251 176.870 -0.007 0.000 1.073 319 L CA 2.324 57.133 54.840 -0.052 0.000 0.745 319 L CB -1.090 40.946 42.059 -0.040 0.000 0.894 319 L HN 0.473 nan 8.230 nan 0.000 0.432 320 S N -0.785 114.942 115.700 0.046 0.000 2.419 320 S HA -0.118 4.352 4.470 0.000 0.000 0.233 320 S C 1.856 176.502 174.600 0.077 0.000 1.016 320 S CA 1.111 59.370 58.200 0.098 0.000 0.974 320 S CB -0.667 62.657 63.200 0.205 0.000 0.786 320 S HN 0.189 nan 8.310 nan 0.000 0.492 321 V N 1.887 121.841 119.914 0.066 0.000 2.379 321 V HA -0.031 4.089 4.120 0.000 0.000 0.245 321 V C 2.440 178.528 176.094 -0.010 0.000 1.044 321 V CA 1.567 63.889 62.300 0.037 0.000 1.036 321 V CB -0.663 31.177 31.823 0.028 0.000 0.664 321 V HN 0.491 nan 8.190 nan 0.000 0.453 322 I N -0.049 120.504 120.570 -0.029 0.000 2.226 322 I HA -0.245 3.925 4.170 0.000 0.000 0.245 322 I C 2.557 178.643 176.117 -0.052 0.000 1.100 322 I CA 1.639 62.907 61.300 -0.053 0.000 1.374 322 I CB -0.385 37.581 38.000 -0.057 0.000 1.057 322 I HN 0.392 nan 8.210 nan 0.000 0.413 323 E N 0.909 121.093 120.200 -0.026 0.000 2.077 323 E HA -0.213 4.137 4.350 0.000 0.000 0.193 323 E C 2.355 178.944 176.600 -0.018 0.000 0.989 323 E CA 1.302 57.691 56.400 -0.020 0.000 0.800 323 E CB -0.170 29.532 29.700 0.003 0.000 0.746 323 E HN 0.518 nan 8.360 nan 0.000 0.452 324 A N 1.430 124.247 122.820 -0.005 0.000 1.933 324 A HA -0.077 4.243 4.320 0.000 0.000 0.218 324 A C 2.367 179.932 177.584 -0.033 0.000 1.175 324 A CA 1.513 53.551 52.037 0.002 0.000 0.628 324 A CB -0.522 18.491 19.000 0.022 0.000 0.814 324 A HN 0.284 nan 8.150 nan 0.000 0.444 325 A N -0.758 122.022 122.820 -0.066 0.000 2.125 325 A HA -0.151 4.169 4.320 0.000 0.000 0.219 325 A C 1.943 179.410 177.584 -0.195 0.000 1.156 325 A CA 1.456 53.417 52.037 -0.128 0.000 0.671 325 A CB -0.417 18.499 19.000 -0.140 0.000 0.794 325 A HN 0.687 nan 8.150 nan 0.000 0.459 326 Q N -1.179 118.535 119.800 -0.144 0.000 2.425 326 Q HA 0.031 4.371 4.340 0.000 0.000 0.204 326 Q C 0.669 176.606 176.000 -0.106 0.000 0.933 326 Q CA 0.632 56.339 55.803 -0.159 0.000 0.939 326 Q CB 0.238 28.912 28.738 -0.106 0.000 1.044 326 Q HN 0.796 nan 8.270 nan 0.000 0.513 327 Q N -0.435 119.330 119.800 -0.058 0.000 2.112 327 Q HA 0.177 4.517 4.340 0.000 0.000 0.222 327 Q C -0.385 175.627 176.000 0.020 0.000 0.798 327 Q CA -0.200 55.608 55.803 0.008 0.000 1.060 327 Q CB 1.469 30.239 28.738 0.055 0.000 1.184 327 Q HN -0.050 nan 8.270 nan 0.000 0.475 328 S N 2.772 118.446 115.700 -0.044 0.000 2.481 328 S HA 0.086 4.556 4.470 0.000 0.000 0.282 328 S C -1.316 173.231 174.600 -0.087 0.000 1.243 328 S CA -1.281 56.899 58.200 -0.033 0.000 1.078 328 S CB 0.640 63.804 63.200 -0.060 0.000 0.916 328 S HN 0.150 nan 8.310 nan 0.000 0.495 329 P HA -0.085 nan 4.420 nan 0.000 0.217 329 P C 1.530 178.686 177.300 -0.239 0.000 1.150 329 P CA 0.804 63.797 63.100 -0.178 0.000 0.832 329 P CB -0.044 31.775 31.700 0.198 0.000 0.787 330 V N -0.698 119.149 119.914 -0.112 0.000 2.407 330 V HA -0.246 3.874 4.120 0.000 0.000 0.248 330 V C 2.635 178.576 176.094 -0.255 0.000 1.055 330 V CA 1.785 63.991 62.300 -0.156 0.000 1.049 330 V CB -1.541 30.206 31.823 -0.127 0.000 0.662 330 V HN 0.005 nan 8.190 nan 0.000 0.455 331 Y N 1.092 121.183 120.300 -0.349 0.000 2.242 331 Y HA -0.172 4.378 4.550 0.000 0.000 0.291 331 Y C 2.472 178.104 175.900 -0.446 0.000 1.137 331 Y CA 1.676 59.555 58.100 -0.368 0.000 1.181 331 Y CB -0.080 38.194 38.460 -0.309 0.000 0.989 331 Y HN 0.163 nan 8.280 nan 0.000 0.527 332 K N -0.474 119.624 120.400 -0.503 0.000 2.097 332 K HA -0.162 4.158 4.320 0.000 0.000 0.206 332 K C 1.977 177.869 176.600 -1.180 0.000 1.049 332 K CA 1.848 57.490 56.287 -1.074 0.000 0.933 332 K CB -0.175 31.396 32.500 -1.548 0.000 0.717 332 K HN 0.411 nan 8.250 nan 0.000 0.442 333 M N -0.279 118.939 119.600 -0.636 0.000 2.334 333 M HA 0.002 4.482 4.480 0.000 0.000 0.266 333 M C 2.232 178.489 176.300 -0.072 0.000 1.082 333 M CA 0.943 56.129 55.300 -0.189 0.000 1.141 333 M CB 0.130 32.688 32.600 -0.069 0.000 1.380 333 M HN 0.173 nan 8.290 nan 0.000 0.440 334 A N -0.377 122.340 122.820 -0.172 0.000 1.911 334 A HA 0.042 4.362 4.320 0.000 0.000 0.212 334 A C 2.051 179.590 177.584 -0.075 0.000 1.189 334 A CA 0.887 52.912 52.037 -0.021 0.000 0.639 334 A CB -0.066 18.765 19.000 -0.281 0.000 0.839 334 A HN 0.287 nan 8.150 nan 0.000 0.449 335 M N -0.596 118.758 119.600 -0.411 0.000 2.552 335 M HA 0.113 4.593 4.480 0.000 0.000 0.264 335 M C 1.754 177.841 176.300 -0.356 0.000 1.159 335 M CA 1.034 56.052 55.300 -0.469 0.000 1.176 335 M CB -0.830 31.141 32.600 -1.049 0.000 1.327 335 M HN 0.504 nan 8.290 nan 0.000 0.481 336 E N -0.898 119.031 120.200 -0.452 0.000 2.038 336 E HA -0.115 4.235 4.350 0.000 0.000 0.190 336 E C 1.790 178.351 176.600 -0.065 0.000 0.967 336 E CA 0.770 56.985 56.400 -0.308 0.000 0.816 336 E CB -0.032 29.345 29.700 -0.539 0.000 0.784 336 E HN 0.435 nan 8.360 nan 0.000 0.456 337 W N 0.776 122.039 121.300 -0.061 0.000 2.678 337 W HA 0.104 4.764 4.660 0.000 0.000 0.256 337 W C 0.254 176.774 176.519 0.001 0.000 1.280 337 W CA 0.156 57.480 57.345 -0.033 0.000 1.345 337 W CB -0.073 29.357 29.460 -0.050 0.000 1.118 337 W HN 0.020 nan 8.180 nan 0.000 0.629 338 K N -0.067 120.446 120.400 0.188 0.000 3.096 338 K HA -0.213 4.107 4.320 0.000 0.000 0.266 338 K C 0.660 177.378 176.600 0.197 0.000 1.043 338 K CA 0.721 57.125 56.287 0.195 0.000 0.758 338 K CB -2.083 30.522 32.500 0.175 0.000 1.260 338 K HN 0.333 nan 8.250 nan 0.000 0.481 339 L N -1.080 120.272 121.223 0.215 0.000 2.298 339 L HA 0.129 4.469 4.340 0.000 0.000 0.209 339 L C 1.172 178.144 176.870 0.169 0.000 1.084 339 L CA 0.741 55.687 54.840 0.177 0.000 0.816 339 L CB 0.099 42.278 42.059 0.200 0.000 0.967 339 L HN 0.278 nan 8.230 nan 0.000 0.460 340 A N 0.973 123.934 122.820 0.235 0.000 2.301 340 A HA 0.703 5.023 4.320 0.000 0.000 0.312 340 A C -0.593 177.234 177.584 0.405 0.000 1.182 340 A CA -0.281 51.952 52.037 0.326 0.000 0.826 340 A CB 0.568 19.795 19.000 0.377 0.000 1.134 340 A HN 0.138 nan 8.150 nan 0.000 0.501 341 L N 3.373 124.675 121.223 0.131 0.000 2.354 341 L HA 0.553 4.893 4.340 0.000 0.000 0.264 341 L C -2.230 174.168 176.870 -0.786 0.000 1.008 341 L CA -2.349 52.227 54.840 -0.440 0.000 0.819 341 L CB 2.701 44.480 42.059 -0.468 0.000 1.339 341 L HN 0.514 nan 8.230 nan 0.000 0.420 342 P HA 0.088 nan 4.420 nan 0.000 0.274 342 P C -1.087 175.938 177.300 -0.458 0.000 1.256 342 P CA -0.487 61.792 63.100 -1.368 0.000 0.795 342 P CB 1.303 32.310 31.700 -1.154 0.000 1.038 343 L N 3.009 124.170 121.223 -0.103 0.000 2.257 343 L HA 0.311 4.651 4.340 0.000 0.000 0.290 343 L C 0.191 177.094 176.870 0.056 0.000 1.044 343 L CA -0.182 54.644 54.840 -0.023 0.000 0.810 343 L CB -1.103 41.097 42.059 0.235 0.000 1.193 343 L HN 0.414 nan 8.230 nan 0.000 0.425 344 H N 5.153 124.095 119.070 -0.214 0.000 2.591 344 H HA -0.113 4.443 4.556 0.000 0.000 0.325 344 H C -1.720 173.352 175.328 -0.426 0.000 1.096 344 H CA 0.770 56.513 56.048 -0.508 0.000 1.108 344 H CB -0.719 28.426 29.762 -1.028 0.000 1.590 344 H HN 0.626 nan 8.280 nan 0.000 0.399 345 P HA -0.171 nan 4.420 nan 0.000 0.223 345 P C 1.427 178.704 177.300 -0.039 0.000 1.144 345 P CA 1.411 64.471 63.100 -0.067 0.000 0.783 345 P CB 0.246 31.895 31.700 -0.086 0.000 0.771 346 E N -0.604 119.524 120.200 -0.121 0.000 2.472 346 E HA -0.180 4.170 4.350 0.000 0.000 0.200 346 E C 0.980 177.657 176.600 0.129 0.000 1.046 346 E CA 0.846 57.230 56.400 -0.027 0.000 0.871 346 E CB -0.951 28.723 29.700 -0.044 0.000 0.806 346 E HN 0.277 nan 8.360 nan 0.000 0.533 347 Y N 1.209 121.561 120.300 0.086 0.000 2.561 347 Y HA 0.194 4.744 4.550 0.000 0.000 0.291 347 Y C 0.986 177.026 175.900 0.235 0.000 1.141 347 Y CA 0.195 58.358 58.100 0.106 0.000 1.303 347 Y CB -0.268 38.217 38.460 0.042 0.000 1.015 347 Y HN 0.017 nan 8.280 nan 0.000 0.547 348 R N -0.865 119.818 120.500 0.306 0.000 3.776 348 R HA -0.192 4.148 4.340 0.000 0.000 0.312 348 R C 0.934 177.342 176.300 0.180 0.000 1.181 348 R CA 1.007 57.219 56.100 0.187 0.000 0.836 348 R CB -2.465 27.913 30.300 0.131 0.000 1.324 348 R HN 0.485 nan 8.270 nan 0.000 0.501 349 T N -2.223 112.538 114.554 0.345 0.000 3.060 349 T HA 0.295 4.645 4.350 0.000 0.000 0.249 349 T C 0.735 175.558 174.700 0.204 0.000 1.079 349 T CA 0.210 62.518 62.100 0.347 0.000 1.013 349 T CB 0.219 69.382 68.868 0.491 0.000 0.975 349 T HN 0.321 nan 8.240 nan 0.000 0.518 350 L N 1.043 122.374 121.223 0.179 0.000 3.634 350 L HA -0.066 4.274 4.340 0.000 0.000 0.647 350 L C -2.359 174.644 176.870 0.221 0.000 1.199 350 L CA -0.618 54.317 54.840 0.158 0.000 1.027 350 L CB -1.520 40.568 42.059 0.047 0.000 1.511 350 L HN 0.309 nan 8.230 nan 0.000 0.855 351 P HA 0.001 nan 4.420 nan 0.000 0.269 351 P C 0.368 177.927 177.300 0.431 0.000 1.209 351 P CA -0.035 63.242 63.100 0.297 0.000 0.776 351 P CB 0.906 32.786 31.700 0.300 0.000 0.876 352 M N 1.391 121.138 119.600 0.245 0.000 2.405 352 M HA 0.155 4.635 4.480 0.000 0.000 0.292 352 M C -0.271 176.106 176.300 0.128 0.000 1.111 352 M CA -0.150 55.231 55.300 0.136 0.000 0.979 352 M CB 0.100 32.683 32.600 -0.029 0.000 1.426 352 M HN 0.019 nan 8.290 nan 0.000 0.509 353 V N 0.728 120.831 119.914 0.315 0.000 2.349 353 V HA 0.338 4.458 4.120 0.000 0.000 0.284 353 V C -0.935 175.463 176.094 0.507 0.000 1.014 353 V CA -0.747 61.716 62.300 0.270 0.000 0.826 353 V CB 1.449 33.388 31.823 0.194 0.000 1.009 353 V HN 0.296 nan 8.190 nan 0.000 0.431 354 W N 3.475 124.787 121.300 0.021 0.000 2.481 354 W HA 0.755 5.415 4.660 0.000 0.000 0.369 354 W C -0.619 175.849 176.519 -0.086 0.000 1.235 354 W CA -1.301 56.111 57.345 0.111 0.000 1.344 354 W CB 0.858 30.395 29.460 0.128 0.000 1.360 354 W HN 0.383 nan 8.180 nan 0.000 0.658 355 Y N -0.557 119.899 120.300 0.261 0.000 2.524 355 Y HA 0.502 5.052 4.550 0.000 0.000 0.347 355 Y C -0.368 175.604 175.900 0.120 0.000 1.005 355 Y CA -1.496 56.704 58.100 0.167 0.000 1.025 355 Y CB 1.290 39.810 38.460 0.100 0.000 1.275 355 Y HN -0.112 nan 8.280 nan 0.000 0.460 356 V N 5.571 125.641 119.914 0.260 0.000 2.383 356 V HA 0.348 4.468 4.120 0.000 0.000 0.275 356 V C -2.074 174.115 176.094 0.157 0.000 1.036 356 V CA -2.130 60.275 62.300 0.174 0.000 0.889 356 V CB 1.136 33.046 31.823 0.146 0.000 0.985 356 V HN 0.530 nan 8.190 nan 0.000 0.459 357 P HA 0.191 nan 4.420 nan 0.000 0.268 357 P C -2.699 174.640 177.300 0.065 0.000 1.208 357 P CA -1.095 62.041 63.100 0.060 0.000 0.777 357 P CB 0.273 31.975 31.700 0.002 0.000 0.875 358 P HA 0.321 nan 4.420 nan 0.000 0.282 358 P C -0.144 177.167 177.300 0.018 0.000 1.259 358 P CA -0.385 62.747 63.100 0.053 0.000 0.826 358 P CB 1.221 32.957 31.700 0.060 0.000 1.064 359 L N 0.806 122.044 121.223 0.026 0.000 2.567 359 L HA 0.571 4.911 4.340 0.000 0.000 0.238 359 L C 0.981 177.849 176.870 -0.002 0.000 1.168 359 L CA -0.248 54.598 54.840 0.009 0.000 0.817 359 L CB 0.722 42.796 42.059 0.025 0.000 1.409 359 L HN 0.629 nan 8.230 nan 0.000 0.502 360 S N -1.911 113.783 115.700 -0.010 0.000 2.595 360 S HA 0.523 4.993 4.470 0.000 0.000 0.270 360 S C -2.968 171.628 174.600 -0.006 0.000 1.145 360 S CA -1.204 56.987 58.200 -0.014 0.000 0.825 360 S CB 1.164 64.332 63.200 -0.053 0.000 1.107 360 S HN 0.248 nan 8.310 nan 0.000 0.461 361 P HA 0.324 nan 4.420 nan 0.000 0.270 361 P C -0.081 177.217 177.300 -0.002 0.000 1.223 361 P CA -0.650 62.453 63.100 0.004 0.000 0.785 361 P CB 0.095 31.798 31.700 0.005 0.000 0.923 362 I N -1.385 119.186 120.570 0.001 0.000 2.779 362 I HA 0.140 4.310 4.170 0.000 0.000 0.285 362 I C 0.574 176.691 176.117 0.000 0.000 1.134 362 I CA -0.857 60.443 61.300 -0.001 0.000 1.398 362 I CB 0.090 38.092 38.000 0.003 0.000 1.404 362 I HN 0.394 nan 8.210 nan 0.000 0.587 363 Q N 3.523 123.324 119.800 0.002 0.000 2.524 363 Q HA 0.220 4.560 4.340 0.000 0.000 0.246 363 Q C -0.389 175.612 176.000 0.001 0.000 1.063 363 Q CA -0.623 55.185 55.803 0.007 0.000 0.945 363 Q CB 0.094 28.839 28.738 0.012 0.000 1.292 363 Q HN 0.707 nan 8.270 nan 0.000 0.518 364 S N 0.367 116.066 115.700 -0.003 0.000 2.505 364 S HA 0.490 4.960 4.470 0.000 0.000 0.276 364 S C -0.523 174.074 174.600 -0.005 0.000 1.274 364 S CA -0.351 57.846 58.200 -0.006 0.000 1.053 364 S CB 0.744 63.937 63.200 -0.012 0.000 0.919 364 S HN 0.642 nan 8.310 nan 0.000 0.490 365 A N 2.282 125.101 122.820 -0.002 0.000 2.435 365 A HA 0.862 5.182 4.320 0.000 0.000 0.296 365 A C 1.073 178.657 177.584 0.000 0.000 1.147 365 A CA -0.283 51.753 52.037 -0.002 0.000 0.775 365 A CB 0.436 19.436 19.000 -0.000 0.000 1.340 365 A HN 0.822 nan 8.150 nan 0.000 0.427 366 A N 0.121 122.941 122.820 -0.001 0.000 1.917 366 A HA 0.040 4.360 4.320 0.000 0.000 0.219 366 A C 0.702 178.288 177.584 0.003 0.000 1.182 366 A CA 2.504 54.541 52.037 0.001 0.000 0.633 366 A CB -0.841 18.159 19.000 -0.001 0.000 0.819 366 A HN 1.022 nan 8.150 nan 0.000 0.448 367 D N -4.392 116.010 120.400 0.003 0.000 2.614 367 D HA 0.585 5.225 4.640 0.000 0.000 0.264 367 D C 0.357 176.661 176.300 0.006 0.000 1.092 367 D CA -0.107 53.896 54.000 0.005 0.000 1.071 367 D CB 0.875 41.678 40.800 0.004 0.000 1.443 367 D HN 0.081 nan 8.370 nan 0.000 0.528 368 A N -0.243 122.582 122.820 0.007 0.000 2.272 368 A HA 0.400 4.720 4.320 0.000 0.000 0.213 368 A C 1.434 179.023 177.584 0.007 0.000 1.183 368 A CA 1.038 53.080 52.037 0.008 0.000 0.719 368 A CB -1.777 17.228 19.000 0.009 0.000 0.771 368 A HN 1.309 nan 8.150 nan 0.000 0.484 369 G N -1.347 107.457 108.800 0.006 0.000 2.682 369 G HA2 -0.085 3.875 3.960 0.000 0.000 0.256 369 G HA3 -0.085 3.875 3.960 0.000 0.000 0.256 369 G C -0.319 174.585 174.900 0.007 0.000 1.333 369 G CA 0.225 45.328 45.100 0.006 0.000 0.904 369 G HN 0.572 nan 8.290 nan 0.000 0.569 370 E N -1.647 118.558 120.200 0.007 0.000 2.456 370 E HA 0.586 4.936 4.350 0.000 0.000 0.276 370 E C 0.461 177.067 176.600 0.010 0.000 0.981 370 E CA -0.863 55.542 56.400 0.008 0.000 0.814 370 E CB 1.237 30.941 29.700 0.007 0.000 1.382 370 E HN 0.619 nan 8.360 nan 0.000 0.459 371 L N 0.813 122.044 121.223 0.012 0.000 2.506 371 L HA 0.302 4.642 4.340 0.000 0.000 0.281 371 L C 1.107 177.984 176.870 0.012 0.000 1.228 371 L CA 0.486 55.336 54.840 0.017 0.000 0.850 371 L CB -0.013 42.058 42.059 0.020 0.000 1.110 371 L HN 0.532 nan 8.230 nan 0.000 0.496 372 G N 0.290 109.097 108.800 0.012 0.000 3.209 372 G HA2 0.282 4.242 3.960 0.000 0.000 0.236 372 G HA3 0.282 4.242 3.960 0.000 0.000 0.236 372 G C 0.477 175.371 174.900 -0.009 0.000 1.329 372 G CA -0.260 44.840 45.100 0.000 0.000 1.015 372 G HN 0.517 nan 8.290 nan 0.000 0.571 373 S N 0.218 115.897 115.700 -0.034 0.000 2.440 373 S HA -0.089 4.381 4.470 0.000 0.000 0.238 373 S C 1.433 175.949 174.600 -0.140 0.000 1.010 373 S CA 0.884 59.038 58.200 -0.078 0.000 0.972 373 S CB -0.134 63.010 63.200 -0.092 0.000 0.774 373 S HN 0.475 nan 8.310 nan 0.000 0.501 374 N N 0.635 119.294 118.700 -0.067 0.000 2.273 374 N HA 0.276 5.016 4.740 0.000 0.000 0.231 374 N C 1.034 176.654 175.510 0.183 0.000 1.134 374 N CA 0.601 53.660 53.050 0.016 0.000 0.856 374 N CB 0.540 39.045 38.487 0.029 0.000 1.068 374 N HN 0.382 nan 8.380 nan 0.000 0.510 375 G N 2.300 111.171 108.800 0.117 0.000 2.561 375 G HA2 -0.363 3.597 3.960 0.000 0.000 0.289 375 G HA3 -0.363 3.597 3.960 0.000 0.000 0.289 375 G C 0.951 175.887 174.900 0.060 0.000 1.169 375 G CA 0.365 45.523 45.100 0.096 0.000 0.980 375 G HN 0.347 nan 8.290 nan 0.000 0.550 376 I N -0.074 120.527 120.570 0.050 0.000 2.876 376 I HA 0.398 4.568 4.170 0.000 0.000 0.264 376 I C 1.380 177.519 176.117 0.038 0.000 1.204 376 I CA 0.127 61.447 61.300 0.034 0.000 1.485 376 I CB -0.333 37.680 38.000 0.023 0.000 1.103 376 I HN 0.298 nan 8.210 nan 0.000 0.446 377 L N 2.005 123.261 121.223 0.054 0.000 2.464 377 L HA 0.338 4.678 4.340 0.000 0.000 0.264 377 L C -2.092 174.805 176.870 0.045 0.000 1.199 377 L CA -1.762 53.111 54.840 0.054 0.000 0.818 377 L CB -0.265 41.841 42.059 0.078 0.000 1.102 377 L HN -0.095 nan 8.230 nan 0.000 0.473 378 P HA 0.114 nan 4.420 nan 0.000 0.274 378 P C -1.315 175.994 177.300 0.015 0.000 1.231 378 P CA -0.343 62.770 63.100 0.021 0.000 0.790 378 P CB 0.576 32.286 31.700 0.016 0.000 0.951 379 D N 0.500 120.903 120.400 0.005 0.000 2.193 379 D HA 0.029 4.669 4.640 0.000 0.000 0.249 379 D C 1.293 177.589 176.300 -0.006 0.000 1.034 379 D CA -0.474 53.523 54.000 -0.005 0.000 0.902 379 D CB 1.615 42.409 40.800 -0.010 0.000 1.182 379 D HN -0.007 nan 8.370 nan 0.000 0.436 380 V N 2.364 122.272 119.914 -0.010 0.000 2.546 380 V HA -0.277 3.843 4.120 0.000 0.000 0.254 380 V C 1.361 177.447 176.094 -0.014 0.000 1.076 380 V CA 2.050 64.343 62.300 -0.012 0.000 1.087 380 V CB -0.159 31.656 31.823 -0.012 0.000 0.674 380 V HN 0.426 nan 8.190 nan 0.000 0.470 381 E N 0.011 120.204 120.200 -0.011 0.000 2.347 381 E HA -0.051 4.299 4.350 0.000 0.000 0.196 381 E C 2.144 178.740 176.600 -0.008 0.000 1.008 381 E CA 1.124 57.518 56.400 -0.009 0.000 0.852 381 E CB -0.177 29.519 29.700 -0.007 0.000 0.783 381 E HN 0.621 nan 8.360 nan 0.000 0.505 382 S N 0.234 115.930 115.700 -0.008 0.000 2.558 382 S HA 0.141 4.611 4.470 0.000 0.000 0.217 382 S C 0.623 175.217 174.600 -0.010 0.000 0.975 382 S CA -0.153 58.044 58.200 -0.005 0.000 0.912 382 S CB -0.014 63.185 63.200 -0.002 0.000 0.776 382 S HN 0.158 nan 8.310 nan 0.000 0.526 383 L N 3.176 124.388 121.223 -0.020 0.000 2.490 383 L HA 0.133 4.473 4.340 0.000 0.000 0.274 383 L C 1.925 178.765 176.870 -0.050 0.000 1.201 383 L CA -0.213 54.606 54.840 -0.036 0.000 0.869 383 L CB 0.354 42.385 42.059 -0.047 0.000 1.123 383 L HN 0.309 nan 8.230 nan 0.000 0.484 384 R N 3.470 123.935 120.500 -0.057 0.000 2.193 384 R HA 0.095 4.435 4.340 0.000 0.000 0.213 384 R C 0.491 176.661 176.300 -0.216 0.000 1.055 384 R CA 0.445 56.513 56.100 -0.054 0.000 0.995 384 R CB -0.150 30.150 30.300 0.001 0.000 0.893 384 R HN 0.466 nan 8.270 nan 0.000 0.459 385 I N 5.019 125.376 120.570 -0.354 0.000 2.436 385 I HA 0.112 4.282 4.170 0.000 0.000 0.289 385 I C -1.821 173.982 176.117 -0.523 0.000 1.083 385 I CA -2.271 58.575 61.300 -0.757 0.000 1.372 385 I CB 0.963 38.634 38.000 -0.548 0.000 1.408 385 I HN -0.006 nan 8.210 nan 0.000 0.516 386 P HA -0.065 nan 4.420 nan 0.000 0.262 386 P C 0.776 177.981 177.300 -0.159 0.000 1.199 386 P CA 0.218 63.177 63.100 -0.236 0.000 0.763 386 P CB 1.393 32.995 31.700 -0.162 0.000 0.790 387 V N 3.338 123.200 119.914 -0.086 0.000 2.490 387 V HA -0.259 3.861 4.120 0.000 0.000 0.250 387 V C 2.509 178.573 176.094 -0.050 0.000 1.061 387 V CA 2.317 64.576 62.300 -0.067 0.000 1.064 387 V CB -0.865 30.928 31.823 -0.050 0.000 0.670 387 V HN 0.496 nan 8.190 nan 0.000 0.461 388 Q N -0.711 119.078 119.800 -0.018 0.000 2.170 388 Q HA -0.238 4.102 4.340 0.000 0.000 0.203 388 Q C 1.889 177.860 176.000 -0.049 0.000 0.976 388 Q CA 2.386 58.179 55.803 -0.017 0.000 0.858 388 Q CB -0.687 28.072 28.738 0.035 0.000 0.907 388 Q HN 0.839 nan 8.270 nan 0.000 0.433 389 Y N -0.103 120.094 120.300 -0.171 0.000 2.133 389 Y HA -0.149 4.401 4.550 0.000 0.000 0.287 389 Y C 1.635 177.397 175.900 -0.229 0.000 1.134 389 Y CA 1.763 59.717 58.100 -0.245 0.000 1.133 389 Y CB -0.188 38.049 38.460 -0.371 0.000 0.987 389 Y HN 0.123 nan 8.280 nan 0.000 0.502 390 L N -0.244 120.968 121.223 -0.019 0.000 2.079 390 L HA -0.245 4.095 4.340 0.000 0.000 0.210 390 L C 2.718 179.458 176.870 -0.218 0.000 1.081 390 L CA 1.160 55.941 54.840 -0.099 0.000 0.752 390 L CB -0.956 41.066 42.059 -0.063 0.000 0.896 390 L HN 0.375 nan 8.230 nan 0.000 0.433 391 A N 0.071 122.776 122.820 -0.192 0.000 1.930 391 A HA -0.171 4.149 4.320 0.000 0.000 0.217 391 A C 2.004 179.433 177.584 -0.258 0.000 1.175 391 A CA 1.538 53.452 52.037 -0.206 0.000 0.627 391 A CB -0.453 18.462 19.000 -0.141 0.000 0.815 391 A HN 0.412 nan 8.150 nan 0.000 0.443 392 N N -0.362 118.167 118.700 -0.286 0.000 2.289 392 N HA -0.107 4.633 4.740 0.000 0.000 0.184 392 N C 1.466 176.732 175.510 -0.406 0.000 1.016 392 N CA 1.239 54.111 53.050 -0.296 0.000 0.872 392 N CB -0.350 37.951 38.487 -0.310 0.000 0.973 392 N HN 0.460 nan 8.380 nan 0.000 0.433 393 L N -0.014 120.890 121.223 -0.531 0.000 2.162 393 L HA 0.157 4.497 4.340 0.000 0.000 0.205 393 L C 1.563 177.975 176.870 -0.763 0.000 1.086 393 L CA 1.235 55.638 54.840 -0.729 0.000 0.778 393 L CB 0.060 41.793 42.059 -0.543 0.000 0.928 393 L HN 0.039 nan 8.230 nan 0.000 0.446 394 L N -1.994 118.927 121.223 -0.503 0.000 2.749 394 L HA 0.234 4.574 4.340 0.000 0.000 0.242 394 L C 0.661 177.270 176.870 -0.435 0.000 1.103 394 L CA 0.753 55.322 54.840 -0.452 0.000 0.906 394 L CB -0.030 41.813 42.059 -0.361 0.000 1.228 394 L HN 0.293 nan 8.230 nan 0.000 0.517 395 T N -3.191 111.145 114.554 -0.364 0.000 3.487 395 T HA 0.557 4.907 4.350 0.000 0.000 0.287 395 T C 0.767 175.347 174.700 -0.200 0.000 1.004 395 T CA 0.195 62.109 62.100 -0.310 0.000 0.977 395 T CB 0.863 69.543 68.868 -0.314 0.000 1.180 395 T HN 0.173 nan 8.240 nan 0.000 0.490 396 A N 0.156 122.859 122.820 -0.196 0.000 2.798 396 A HA 0.115 4.435 4.320 0.000 0.000 0.282 396 A C 1.986 179.508 177.584 -0.103 0.000 1.464 396 A CA 1.380 53.341 52.037 -0.128 0.000 0.844 396 A CB -2.094 16.856 19.000 -0.083 0.000 1.006 396 A HN 2.378 nan 8.150 nan 0.000 0.577 397 G N -1.764 106.959 108.800 -0.128 0.000 2.213 397 G HA2 -0.175 3.785 3.960 0.000 0.000 0.236 397 G HA3 -0.175 3.785 3.960 0.000 0.000 0.236 397 G C -0.059 174.794 174.900 -0.079 0.000 0.991 397 G CA 0.883 45.925 45.100 -0.097 0.000 0.629 397 G HN 1.525 nan 8.290 nan 0.000 0.517 398 D N 1.517 121.867 120.400 -0.083 0.000 2.336 398 D HA 0.458 5.098 4.640 0.000 0.000 0.249 398 D C 1.959 178.213 176.300 -0.076 0.000 1.213 398 D CA 0.644 54.608 54.000 -0.060 0.000 0.870 398 D CB 0.968 41.744 40.800 -0.040 0.000 1.076 398 D HN 0.310 nan 8.370 nan 0.000 0.483 399 T N 1.089 115.609 114.554 -0.056 0.000 3.055 399 T HA -0.069 4.281 4.350 0.000 0.000 0.265 399 T C 1.688 176.359 174.700 -0.047 0.000 1.111 399 T CA 0.531 62.596 62.100 -0.058 0.000 1.118 399 T CB 0.119 68.963 68.868 -0.039 0.000 0.909 399 T HN 0.343 nan 8.240 nan 0.000 0.501 400 K N 1.877 122.259 120.400 -0.030 0.000 2.001 400 K HA -0.075 4.245 4.320 0.000 0.000 0.214 400 K C -0.425 176.169 176.600 -0.011 0.000 1.050 400 K CA 1.805 58.086 56.287 -0.010 0.000 0.934 400 K CB -0.819 31.687 32.500 0.010 0.000 0.718 400 K HN 0.338 nan 8.250 nan 0.000 0.443 401 P HA -0.100 nan 4.420 nan 0.000 0.219 401 P C 1.482 178.735 177.300 -0.078 0.000 1.150 401 P CA 1.052 64.130 63.100 -0.037 0.000 0.814 401 P CB 0.038 31.663 31.700 -0.124 0.000 0.787 402 V N 0.421 120.272 119.914 -0.105 0.000 2.307 402 V HA -0.206 3.914 4.120 0.000 0.000 0.245 402 V C 2.822 178.887 176.094 -0.049 0.000 1.045 402 V CA 1.529 63.774 62.300 -0.092 0.000 1.024 402 V CB -1.236 30.524 31.823 -0.105 0.000 0.651 402 V HN 0.000 nan 8.190 nan 0.000 0.449 403 L N -0.354 120.846 121.223 -0.038 0.000 2.046 403 L HA -0.182 4.158 4.340 0.000 0.000 0.208 403 L C 2.743 179.608 176.870 -0.008 0.000 1.077 403 L CA 1.821 56.647 54.840 -0.022 0.000 0.747 403 L CB -0.553 41.495 42.059 -0.018 0.000 0.896 403 L HN 0.261 nan 8.230 nan 0.000 0.432 404 R N 0.127 120.628 120.500 0.001 0.000 2.081 404 R HA -0.188 4.152 4.340 0.000 0.000 0.235 404 R C 2.299 178.614 176.300 0.025 0.000 1.131 404 R CA 1.455 57.566 56.100 0.018 0.000 0.960 404 R CB -0.218 30.105 30.300 0.037 0.000 0.856 404 R HN 0.348 nan 8.270 nan 0.000 0.436 405 A N 1.159 123.993 122.820 0.022 0.000 1.858 405 A HA -0.128 4.192 4.320 0.000 0.000 0.216 405 A C 2.220 179.818 177.584 0.024 0.000 1.190 405 A CA 1.276 53.334 52.037 0.035 0.000 0.617 405 A CB -0.682 18.336 19.000 0.029 0.000 0.827 405 A HN 0.334 nan 8.150 nan 0.000 0.443 406 L N -0.696 120.533 121.223 0.009 0.000 2.012 406 L HA -0.248 4.092 4.340 0.000 0.000 0.210 406 L C 2.676 179.551 176.870 0.008 0.000 1.073 406 L CA 2.137 56.981 54.840 0.007 0.000 0.748 406 L CB -0.476 41.578 42.059 -0.008 0.000 0.891 406 L HN 0.472 nan 8.230 nan 0.000 0.431 407 K N 0.213 120.615 120.400 0.003 0.000 2.057 407 K HA -0.177 4.143 4.320 0.000 0.000 0.207 407 K C 2.293 178.895 176.600 0.004 0.000 1.049 407 K CA 1.306 57.594 56.287 0.001 0.000 0.931 407 K CB 0.005 32.503 32.500 -0.003 0.000 0.714 407 K HN 0.153 nan 8.250 nan 0.000 0.440 408 R N -0.255 120.250 120.500 0.007 0.000 2.096 408 R HA -0.090 4.250 4.340 0.000 0.000 0.235 408 R C 2.362 178.658 176.300 -0.006 0.000 1.127 408 R CA 1.489 57.589 56.100 -0.001 0.000 0.968 408 R CB -0.231 30.075 30.300 0.009 0.000 0.861 408 R HN 0.289 nan 8.270 nan 0.000 0.440 409 M N 0.547 120.151 119.600 0.007 0.000 2.086 409 M HA -0.149 4.331 4.480 0.000 0.000 0.261 409 M C 2.386 178.704 176.300 0.030 0.000 1.067 409 M CA 1.613 56.922 55.300 0.014 0.000 1.116 409 M CB -0.776 31.841 32.600 0.027 0.000 1.348 409 M HN 0.167 nan 8.290 nan 0.000 0.407 410 L N -0.196 121.046 121.223 0.031 0.000 2.083 410 L HA -0.164 4.176 4.340 0.000 0.000 0.209 410 L C 2.808 179.719 176.870 0.068 0.000 1.083 410 L CA 1.032 55.900 54.840 0.046 0.000 0.752 410 L CB -0.969 41.107 42.059 0.029 0.000 0.899 410 L HN 0.271 nan 8.230 nan 0.000 0.433 411 A N -0.024 122.823 122.820 0.045 0.000 1.883 411 A HA -0.297 4.023 4.320 0.000 0.000 0.217 411 A C 2.369 180.017 177.584 0.107 0.000 1.186 411 A CA 2.091 54.163 52.037 0.060 0.000 0.624 411 A CB -0.590 18.415 19.000 0.009 0.000 0.822 411 A HN 0.430 nan 8.150 nan 0.000 0.444 412 M N -0.598 119.032 119.600 0.051 0.000 2.108 412 M HA -0.238 4.242 4.480 0.000 0.000 0.261 412 M C 2.306 178.689 176.300 0.138 0.000 1.066 412 M CA 1.953 57.290 55.300 0.062 0.000 1.107 412 M CB -0.231 32.375 32.600 0.009 0.000 1.356 412 M HN 0.424 nan 8.290 nan 0.000 0.406 413 R N -0.981 119.587 120.500 0.113 0.000 2.083 413 R HA -0.218 4.123 4.340 0.000 0.000 0.237 413 R C 2.533 178.893 176.300 0.101 0.000 1.137 413 R CA 1.850 58.010 56.100 0.100 0.000 0.951 413 R CB -1.228 29.124 30.300 0.087 0.000 0.851 413 R HN 0.620 nan 8.270 nan 0.000 0.434 414 H N 0.270 119.371 119.070 0.052 0.000 2.319 414 H HA -0.225 4.331 4.556 0.000 0.000 0.299 414 H C 1.959 177.317 175.328 0.051 0.000 1.092 414 H CA 2.179 58.252 56.048 0.042 0.000 1.302 414 H CB -0.300 29.488 29.762 0.044 0.000 1.373 414 H HN 0.289 nan 8.280 nan 0.000 0.497 415 Y N 1.936 122.237 120.300 0.002 0.000 2.114 415 Y HA -0.184 4.366 4.550 0.000 0.000 0.284 415 Y C 2.453 178.266 175.900 -0.145 0.000 1.143 415 Y CA 1.905 59.965 58.100 -0.066 0.000 1.135 415 Y CB -0.176 38.282 38.460 -0.002 0.000 0.980 415 Y HN -0.007 nan 8.280 nan 0.000 0.499 416 K N 0.621 120.977 120.400 -0.073 0.000 2.152 416 K HA -0.209 4.111 4.320 0.000 0.000 0.206 416 K C 2.247 178.686 176.600 -0.268 0.000 1.048 416 K CA 1.630 57.766 56.287 -0.252 0.000 0.933 416 K CB -0.524 31.872 32.500 -0.174 0.000 0.721 416 K HN 0.426 nan 8.250 nan 0.000 0.447 417 R N 0.530 120.908 120.500 -0.203 0.000 2.075 417 R HA -0.048 4.292 4.340 0.000 0.000 0.232 417 R C 2.174 178.334 176.300 -0.233 0.000 1.126 417 R CA 1.201 57.191 56.100 -0.182 0.000 0.963 417 R CB -0.148 30.069 30.300 -0.138 0.000 0.858 417 R HN 0.150 nan 8.270 nan 0.000 0.435 418 A N 1.084 123.709 122.820 -0.325 0.000 1.908 418 A HA -0.252 4.068 4.320 0.000 0.000 0.218 418 A C 2.028 179.449 177.584 -0.272 0.000 1.181 418 A CA 1.814 53.668 52.037 -0.304 0.000 0.627 418 A CB -0.623 18.163 19.000 -0.357 0.000 0.818 418 A HN 0.609 nan 8.150 nan 0.000 0.445 419 E N -0.460 119.523 120.200 -0.361 0.000 2.028 419 E HA -0.182 4.168 4.350 0.000 0.000 0.191 419 E C 2.082 178.554 176.600 -0.212 0.000 0.988 419 E CA 1.992 58.200 56.400 -0.319 0.000 0.799 419 E CB -0.194 29.239 29.700 -0.445 0.000 0.755 419 E HN 0.710 nan 8.360 nan 0.000 0.447 420 T N -2.149 112.286 114.554 -0.199 0.000 3.043 420 T HA 0.038 4.388 4.350 0.000 0.000 0.263 420 T C 1.804 176.445 174.700 -0.098 0.000 1.094 420 T CA 0.779 62.800 62.100 -0.132 0.000 1.127 420 T CB 0.315 69.113 68.868 -0.117 0.000 0.905 420 T HN 0.024 nan 8.240 nan 0.000 0.490 421 V N 1.465 121.315 119.914 -0.106 0.000 2.599 421 V HA 0.072 4.192 4.120 0.000 0.000 0.237 421 V C 2.344 178.392 176.094 -0.077 0.000 1.081 421 V CA 1.181 63.433 62.300 -0.079 0.000 1.107 421 V CB -0.107 31.673 31.823 -0.073 0.000 0.808 421 V HN 0.301 nan 8.190 nan 0.000 0.486 422 D N 0.533 120.876 120.400 -0.096 0.000 2.149 422 D HA 0.069 4.709 4.640 0.000 0.000 0.201 422 D C 1.782 178.034 176.300 -0.081 0.000 0.972 422 D CA 1.580 55.530 54.000 -0.084 0.000 0.835 422 D CB -0.137 40.606 40.800 -0.095 0.000 0.966 422 D HN 0.532 nan 8.370 nan 0.000 0.476 423 G N 0.523 109.262 108.800 -0.102 0.000 2.132 423 G HA2 -0.267 3.693 3.960 0.000 0.000 0.234 423 G HA3 -0.267 3.693 3.960 0.000 0.000 0.234 423 G C 0.227 175.071 174.900 -0.093 0.000 0.989 423 G CA 0.221 45.266 45.100 -0.092 0.000 0.676 423 G HN 0.342 nan 8.290 nan 0.000 0.522 424 K N -0.852 119.481 120.400 -0.112 0.000 2.258 424 K HA 0.738 5.058 4.320 0.000 0.000 0.236 424 K C -0.380 176.137 176.600 -0.138 0.000 1.008 424 K CA -1.006 55.222 56.287 -0.098 0.000 0.869 424 K CB 2.544 34.998 32.500 -0.077 0.000 1.171 424 K HN 0.011 nan 8.250 nan 0.000 0.447 425 V N 1.800 121.657 119.914 -0.094 0.000 2.328 425 V HA 0.132 4.252 4.120 0.000 0.000 0.278 425 V C -0.950 175.126 176.094 -0.031 0.000 1.021 425 V CA -0.414 61.835 62.300 -0.086 0.000 0.838 425 V CB 1.010 32.825 31.823 -0.014 0.000 0.999 425 V HN 0.655 nan 8.190 nan 0.000 0.447 426 D N 3.441 123.819 120.400 -0.036 0.000 2.440 426 D HA 0.249 4.889 4.640 0.000 0.000 0.252 426 D C 0.877 177.310 176.300 0.221 0.000 1.180 426 D CA -0.219 53.821 54.000 0.067 0.000 0.894 426 D CB 1.975 42.783 40.800 0.014 0.000 1.111 426 D HN 0.585 nan 8.370 nan 0.000 0.544 427 T N 0.676 115.357 114.554 0.212 0.000 3.105 427 T HA 0.157 4.507 4.350 0.000 0.000 0.253 427 T C 1.539 176.325 174.700 0.142 0.000 1.047 427 T CA -0.131 62.100 62.100 0.220 0.000 0.944 427 T CB 0.066 69.019 68.868 0.142 0.000 1.016 427 T HN 0.197 nan 8.240 nan 0.000 0.544 428 R N 1.207 121.794 120.500 0.145 0.000 2.103 428 R HA 0.026 4.366 4.340 0.000 0.000 0.242 428 R C 2.755 179.053 176.300 -0.003 0.000 1.142 428 R CA 1.704 57.842 56.100 0.063 0.000 0.960 428 R CB -0.598 29.737 30.300 0.059 0.000 0.858 428 R HN 0.529 nan 8.270 nan 0.000 0.439 429 A N 0.712 123.522 122.820 -0.016 0.000 1.930 429 A HA -0.020 4.300 4.320 0.000 0.000 0.215 429 A C 2.118 179.695 177.584 -0.012 0.000 1.176 429 A CA 0.798 52.783 52.037 -0.086 0.000 0.632 429 A CB -0.328 18.584 19.000 -0.147 0.000 0.819 429 A HN 0.143 nan 8.150 nan 0.000 0.445 430 L N -0.596 120.643 121.223 0.026 0.000 1.994 430 L HA -0.211 4.129 4.340 0.000 0.000 0.208 430 L C 2.561 179.420 176.870 -0.018 0.000 1.071 430 L CA 1.820 56.646 54.840 -0.024 0.000 0.745 430 L CB -0.792 41.220 42.059 -0.077 0.000 0.892 430 L HN 0.440 nan 8.230 nan 0.000 0.431 431 E N -0.033 120.166 120.200 -0.002 0.000 2.171 431 E HA -0.302 4.048 4.350 0.000 0.000 0.197 431 E C 2.028 178.626 176.600 -0.004 0.000 0.997 431 E CA 1.385 57.785 56.400 0.000 0.000 0.810 431 E CB -0.086 29.621 29.700 0.010 0.000 0.738 431 E HN 0.447 nan 8.360 nan 0.000 0.467 432 E N 0.466 120.659 120.200 -0.012 0.000 2.204 432 E HA -0.138 4.212 4.350 0.000 0.000 0.194 432 E C 1.560 178.152 176.600 -0.012 0.000 0.989 432 E CA 1.318 57.707 56.400 -0.017 0.000 0.824 432 E CB 0.342 30.020 29.700 -0.035 0.000 0.756 432 E HN 0.242 nan 8.360 nan 0.000 0.477 433 V N -3.902 116.005 119.914 -0.011 0.000 3.319 433 V HA 0.488 4.608 4.120 0.000 0.000 0.317 433 V C 0.943 177.040 176.094 0.004 0.000 1.411 433 V CA 0.150 62.448 62.300 -0.003 0.000 1.112 433 V CB 0.136 31.956 31.823 -0.005 0.000 1.031 433 V HN 0.212 nan 8.190 nan 0.000 0.448 434 G N 1.084 109.885 108.800 0.002 0.000 2.176 434 G HA2 -0.228 3.732 3.960 0.000 0.000 0.252 434 G HA3 -0.228 3.732 3.960 0.000 0.000 0.252 434 G C -0.205 174.700 174.900 0.008 0.000 1.024 434 G CA 0.615 45.720 45.100 0.009 0.000 0.755 434 G HN 0.585 nan 8.290 nan 0.000 0.507 435 L N 0.980 122.194 121.223 -0.014 0.000 2.322 435 L HA 0.645 4.985 4.340 0.000 0.000 0.279 435 L C 1.301 178.137 176.870 -0.057 0.000 1.036 435 L CA -0.425 54.395 54.840 -0.034 0.000 0.807 435 L CB 1.689 43.700 42.059 -0.081 0.000 1.226 435 L HN 0.367 nan 8.230 nan 0.000 0.433 436 T N -2.495 112.030 114.554 -0.049 0.000 2.881 436 T HA 0.195 4.545 4.350 0.000 0.000 0.278 436 T C 0.810 175.428 174.700 -0.137 0.000 0.982 436 T CA -0.704 61.363 62.100 -0.055 0.000 0.989 436 T CB 1.555 70.418 68.868 -0.008 0.000 1.058 436 T HN 0.623 nan 8.240 nan 0.000 0.529 437 E N 0.220 120.344 120.200 -0.127 0.000 2.110 437 E HA -0.105 4.245 4.350 0.000 0.000 0.193 437 E C 2.362 178.866 176.600 -0.159 0.000 0.988 437 E CA 1.060 57.330 56.400 -0.217 0.000 0.804 437 E CB -0.335 29.346 29.700 -0.032 0.000 0.745 437 E HN 0.781 nan 8.360 nan 0.000 0.458 438 A N 0.914 123.704 122.820 -0.050 0.000 1.898 438 A HA -0.225 4.095 4.320 0.000 0.000 0.216 438 A C 1.999 179.587 177.584 0.006 0.000 1.181 438 A CA 1.219 53.261 52.037 0.008 0.000 0.620 438 A CB -0.385 18.644 19.000 0.048 0.000 0.819 438 A HN 0.188 nan 8.150 nan 0.000 0.442 439 Q N -0.595 119.201 119.800 -0.007 0.000 2.124 439 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 439 Q C 2.389 178.244 176.000 -0.242 0.000 0.977 439 Q CA 1.388 57.190 55.803 -0.001 0.000 0.850 439 Q CB -0.378 28.390 28.738 0.050 0.000 0.901 439 Q HN 0.689 nan 8.270 nan 0.000 0.429 440 A N 0.798 123.451 122.820 -0.278 0.000 1.930 440 A HA -0.222 4.098 4.320 0.000 0.000 0.217 440 A C 1.947 179.410 177.584 -0.202 0.000 1.175 440 A CA 1.260 53.088 52.037 -0.348 0.000 0.627 440 A CB -0.369 18.289 19.000 -0.571 0.000 0.815 440 A HN 0.314 nan 8.150 nan 0.000 0.443 441 Q N -1.058 118.676 119.800 -0.111 0.000 2.119 441 Q HA -0.176 4.164 4.340 0.000 0.000 0.201 441 Q C 2.055 178.123 176.000 0.114 0.000 0.972 441 Q CA 1.543 57.384 55.803 0.063 0.000 0.847 441 Q CB -0.064 28.727 28.738 0.088 0.000 0.903 441 Q HN 0.827 nan 8.270 nan 0.000 0.433 442 E N -0.039 120.198 120.200 0.061 0.000 2.216 442 E HA -0.117 4.233 4.350 0.000 0.000 0.192 442 E C 1.876 178.472 176.600 -0.007 0.000 0.988 442 E CA 0.386 56.898 56.400 0.186 0.000 0.834 442 E CB 0.139 30.055 29.700 0.358 0.000 0.772 442 E HN 0.333 nan 8.360 nan 0.000 0.479 443 M N -0.438 118.849 119.600 -0.523 0.000 2.132 443 M HA -0.166 4.314 4.480 0.000 0.000 0.263 443 M C 2.082 178.239 176.300 -0.237 0.000 1.065 443 M CA 1.355 56.108 55.300 -0.912 0.000 1.122 443 M CB -0.255 31.785 32.600 -0.933 0.000 1.365 443 M HN 0.239 nan 8.290 nan 0.000 0.411 444 Y N 0.701 120.898 120.300 -0.173 0.000 2.242 444 Y HA -0.251 4.299 4.550 0.000 0.000 0.291 444 Y C 2.540 178.450 175.900 0.017 0.000 1.137 444 Y CA 1.776 59.849 58.100 -0.045 0.000 1.181 444 Y CB -0.182 38.276 38.460 -0.003 0.000 0.989 444 Y HN 0.105 nan 8.280 nan 0.000 0.527 445 R N -0.881 119.642 120.500 0.039 0.000 2.083 445 R HA -0.237 4.103 4.340 0.000 0.000 0.237 445 R C 1.795 178.019 176.300 -0.127 0.000 1.137 445 R CA 2.272 58.336 56.100 -0.060 0.000 0.951 445 R CB -0.801 29.535 30.300 0.060 0.000 0.851 445 R HN 0.474 nan 8.270 nan 0.000 0.434 446 Y N 0.345 120.644 120.300 -0.002 0.000 2.243 446 Y HA -0.049 4.501 4.550 0.000 0.000 0.293 446 Y C 2.148 178.096 175.900 0.080 0.000 1.124 446 Y CA 1.116 59.267 58.100 0.084 0.000 1.159 446 Y CB 0.078 38.645 38.460 0.179 0.000 1.008 446 Y HN 0.018 nan 8.280 nan 0.000 0.527 447 L N -1.595 119.694 121.223 0.111 0.000 2.127 447 L HA -0.008 4.332 4.340 0.000 0.000 0.203 447 L C 2.445 179.325 176.870 0.016 0.000 1.080 447 L CA 0.908 55.801 54.840 0.088 0.000 0.768 447 L CB -0.575 41.495 42.059 0.018 0.000 0.924 447 L HN 0.146 nan 8.230 nan 0.000 0.444 448 A N 0.107 122.826 122.820 -0.168 0.000 1.881 448 A HA 0.016 4.337 4.320 0.000 0.000 0.210 448 A C 2.116 179.539 177.584 -0.268 0.000 1.239 448 A CA 0.558 52.435 52.037 -0.267 0.000 0.629 448 A CB -0.300 18.356 19.000 -0.574 0.000 0.906 448 A HN 0.130 nan 8.150 nan 0.000 0.460 449 I N -0.333 120.000 120.570 -0.395 0.000 2.202 449 I HA -0.046 4.124 4.170 0.000 0.000 0.242 449 I C 1.796 177.828 176.117 -0.142 0.000 1.091 449 I CA 1.252 62.410 61.300 -0.237 0.000 1.368 449 I CB -1.734 36.128 38.000 -0.230 0.000 1.058 449 I HN 0.525 nan 8.210 nan 0.000 0.410 450 A N 2.575 125.316 122.820 -0.131 0.000 2.415 450 A HA -0.229 4.091 4.320 0.000 0.000 0.292 450 A C 0.399 177.903 177.584 -0.133 0.000 1.452 450 A CA 0.287 52.272 52.037 -0.086 0.000 0.750 450 A CB -2.438 16.548 19.000 -0.023 0.000 1.099 450 A HN 0.555 nan 8.150 nan 0.000 0.391 451 N N -0.687 117.930 118.700 -0.138 0.000 2.395 451 N HA 0.094 4.834 4.740 0.000 0.000 0.246 451 N C 0.988 176.443 175.510 -0.091 0.000 1.246 451 N CA 0.532 53.533 53.050 -0.082 0.000 0.879 451 N CB 0.063 38.509 38.487 -0.069 0.000 1.098 451 N HN 0.593 nan 8.380 nan 0.000 0.444 452 Y N 1.900 122.115 120.300 -0.142 0.000 2.139 452 Y HA -0.279 4.271 4.550 0.000 0.000 0.282 452 Y C 2.156 177.983 175.900 -0.121 0.000 1.179 452 Y CA 2.022 60.036 58.100 -0.142 0.000 1.161 452 Y CB 0.078 38.547 38.460 0.015 0.000 0.970 452 Y HN 0.650 nan 8.280 nan 0.000 0.511 453 E N -0.931 119.371 120.200 0.170 0.000 2.409 453 E HA -0.176 4.174 4.350 0.000 0.000 0.198 453 E C 0.870 177.458 176.600 -0.021 0.000 1.024 453 E CA 1.400 57.866 56.400 0.110 0.000 0.861 453 E CB -0.282 29.491 29.700 0.123 0.000 0.788 453 E HN 0.542 nan 8.360 nan 0.000 0.521 454 D N 0.929 121.255 120.400 -0.123 0.000 2.324 454 D HA 0.073 4.713 4.640 0.000 0.000 0.212 454 D C 1.979 178.266 176.300 -0.022 0.000 0.984 454 D CA 0.308 54.230 54.000 -0.131 0.000 0.885 454 D CB 0.060 40.608 40.800 -0.420 0.000 0.996 454 D HN 0.191 nan 8.370 nan 0.000 0.505 455 R N -0.164 120.124 120.500 -0.353 0.000 2.090 455 R HA 0.028 4.368 4.340 0.000 0.000 0.228 455 R C 0.051 175.987 176.300 -0.607 0.000 1.110 455 R CA 0.648 56.339 56.100 -0.682 0.000 0.973 455 R CB 0.054 29.447 30.300 -1.510 0.000 0.869 455 R HN 0.092 nan 8.270 nan 0.000 0.440 456 F N 0.190 120.018 119.950 -0.204 0.000 2.382 456 F HA 0.306 4.833 4.527 0.000 0.000 0.361 456 F C -0.218 175.536 175.800 -0.076 0.000 1.109 456 F CA -1.311 56.577 58.000 -0.186 0.000 1.031 456 F CB 1.681 40.449 39.000 -0.387 0.000 1.234 456 F HN -0.379 nan 8.300 nan 0.000 0.445 457 V N 4.348 124.356 119.914 0.157 0.000 2.271 457 V HA 0.291 4.411 4.120 0.000 0.000 0.259 457 V C -0.336 175.818 176.094 0.100 0.000 1.030 457 V CA -0.578 61.791 62.300 0.116 0.000 0.957 457 V CB 0.774 32.662 31.823 0.107 0.000 1.186 457 V HN 0.475 nan 8.190 nan 0.000 0.471 458 V N 5.905 125.877 119.914 0.095 0.000 2.370 458 V HA 0.454 4.574 4.120 0.000 0.000 0.279 458 V C -1.617 174.510 176.094 0.055 0.000 1.029 458 V CA -1.342 61.002 62.300 0.073 0.000 0.870 458 V CB 1.867 33.721 31.823 0.052 0.000 0.984 458 V HN 0.560 nan 8.190 nan 0.000 0.451 459 P HA 0.279 nan 4.420 nan 0.000 0.280 459 P C -0.298 177.013 177.300 0.018 0.000 1.272 459 P CA -0.387 62.739 63.100 0.043 0.000 0.819 459 P CB 1.395 33.134 31.700 0.064 0.000 1.122 460 S N -0.241 115.432 115.700 -0.045 0.000 2.585 460 S HA 0.103 4.573 4.470 0.000 0.000 0.273 460 S C 1.129 175.700 174.600 -0.048 0.000 1.339 460 S CA -0.276 57.843 58.200 -0.135 0.000 1.028 460 S CB -0.289 62.675 63.200 -0.395 0.000 0.906 460 S HN 0.363 nan 8.310 nan 0.000 0.528 461 S N 2.689 118.384 115.700 -0.009 0.000 2.603 461 S HA 0.121 4.591 4.470 0.000 0.000 0.220 461 S C -0.135 174.547 174.600 0.137 0.000 0.967 461 S CA -0.096 58.150 58.200 0.077 0.000 0.920 461 S CB -0.489 62.755 63.200 0.073 0.000 0.773 461 S HN 0.854 nan 8.310 nan 0.000 0.529 462 H N 1.073 120.162 119.070 0.031 0.000 2.702 462 H HA -0.113 4.443 4.556 0.000 0.000 0.328 462 H C 0.663 176.009 175.328 0.030 0.000 1.111 462 H CA 0.434 56.498 56.048 0.027 0.000 1.109 462 H CB -0.962 28.811 29.762 0.018 0.000 1.606 462 H HN 0.459 nan 8.280 nan 0.000 0.399 463 R N 1.077 121.629 120.500 0.088 0.000 2.357 463 R HA -0.090 4.250 4.340 0.000 0.000 0.202 463 R C 1.954 178.302 176.300 0.081 0.000 1.047 463 R CA 1.065 57.212 56.100 0.079 0.000 1.034 463 R CB 0.217 30.554 30.300 0.063 0.000 0.875 463 R HN 0.586 nan 8.270 nan 0.000 0.473 464 E N 0.970 121.230 120.200 0.100 0.000 2.318 464 E HA -0.044 4.306 4.350 0.000 0.000 0.193 464 E C 0.477 177.125 176.600 0.080 0.000 0.998 464 E CA 0.253 56.709 56.400 0.092 0.000 0.859 464 E CB -0.040 29.722 29.700 0.103 0.000 0.812 464 E HN 0.233 nan 8.360 nan 0.000 0.492 465 L N 1.297 122.571 121.223 0.086 0.000 2.416 465 L HA 0.214 4.554 4.340 0.000 0.000 0.272 465 L C 1.115 178.005 176.870 0.034 0.000 1.161 465 L CA 0.402 55.270 54.840 0.047 0.000 0.845 465 L CB 0.649 42.725 42.059 0.029 0.000 1.119 465 L HN 0.268 nan 8.230 nan 0.000 0.464 466 A N 2.493 125.325 122.820 0.019 0.000 2.910 466 A HA -0.236 4.084 4.320 0.000 0.000 0.267 466 A C 0.624 178.219 177.584 0.018 0.000 1.310 466 A CA 1.746 53.791 52.037 0.012 0.000 0.934 466 A CB -1.414 17.589 19.000 0.005 0.000 1.057 466 A HN 0.861 nan 8.150 nan 0.000 0.742 467 R N -1.596 118.922 120.500 0.029 0.000 3.003 467 R HA 0.674 5.014 4.340 0.000 0.000 0.251 467 R C -0.751 175.575 176.300 0.043 0.000 1.265 467 R CA -0.793 55.326 56.100 0.032 0.000 1.026 467 R CB 0.881 31.204 30.300 0.038 0.000 1.307 467 R HN 0.373 nan 8.270 nan 0.000 0.475 468 E N 0.556 120.786 120.200 0.050 0.000 2.593 468 E HA 0.235 4.585 4.350 0.000 0.000 0.232 468 E C -0.181 176.474 176.600 0.090 0.000 1.026 468 E CA -0.242 56.201 56.400 0.072 0.000 0.772 468 E CB 1.661 31.401 29.700 0.066 0.000 1.310 468 E HN 0.693 nan 8.360 nan 0.000 0.413 469 A N 2.849 125.731 122.820 0.103 0.000 1.972 469 A HA -0.176 4.144 4.320 0.000 0.000 0.219 469 A C 1.671 179.331 177.584 0.127 0.000 1.169 469 A CA 0.934 53.032 52.037 0.102 0.000 0.635 469 A CB -0.302 18.759 19.000 0.101 0.000 0.810 469 A HN 0.579 nan 8.150 nan 0.000 0.446 470 F N 1.656 121.621 119.950 0.026 0.000 2.026 470 F HA -0.094 4.433 4.527 0.000 0.000 0.296 470 F C -0.327 175.492 175.800 0.032 0.000 1.133 470 F CA 2.058 60.075 58.000 0.027 0.000 1.188 470 F CB -0.911 38.102 39.000 0.022 0.000 0.968 470 F HN 0.178 nan 8.300 nan 0.000 0.476 471 P HA -0.229 nan 4.420 nan 0.000 0.218 471 P C 1.348 178.619 177.300 -0.048 0.000 1.148 471 P CA 1.894 64.981 63.100 -0.022 0.000 0.822 471 P CB -0.247 31.491 31.700 0.063 0.000 0.784 472 E N 0.897 121.092 120.200 -0.009 0.000 2.047 472 E HA -0.199 4.152 4.350 0.000 0.000 0.191 472 E C 2.295 178.882 176.600 -0.022 0.000 0.987 472 E CA 1.098 57.503 56.400 0.008 0.000 0.799 472 E CB -0.273 29.446 29.700 0.031 0.000 0.752 472 E HN 0.090 nan 8.360 nan 0.000 0.449 473 K N 0.404 120.763 120.400 -0.069 0.000 2.044 473 K HA -0.229 4.091 4.320 0.000 0.000 0.210 473 K C 1.671 178.208 176.600 -0.106 0.000 1.049 473 K CA 1.845 58.076 56.287 -0.093 0.000 0.927 473 K CB -0.211 32.208 32.500 -0.136 0.000 0.713 473 K HN 0.093 nan 8.250 nan 0.000 0.443 474 N N -0.037 118.550 118.700 -0.189 0.000 2.188 474 N HA -0.082 4.658 4.740 0.000 0.000 0.184 474 N C 1.682 177.235 175.510 0.072 0.000 1.018 474 N CA 1.636 54.613 53.050 -0.123 0.000 0.858 474 N CB -0.179 38.159 38.487 -0.247 0.000 0.989 474 N HN 0.488 nan 8.380 nan 0.000 0.426 475 G N -0.126 108.726 108.800 0.088 0.000 3.228 475 G HA2 0.069 4.029 3.960 0.000 0.000 0.245 475 G HA3 0.069 4.029 3.960 0.000 0.000 0.245 475 G C 0.533 175.611 174.900 0.296 0.000 1.051 475 G CA -0.073 45.174 45.100 0.245 0.000 0.809 475 G HN 0.429 nan 8.290 nan 0.000 0.531 476 C N -0.304 119.073 119.300 0.127 0.000 2.662 476 C HA 0.658 5.118 4.460 0.000 0.000 0.420 476 C C 1.884 176.828 174.990 -0.076 0.000 1.314 476 C CA 0.375 59.427 59.018 0.058 0.000 1.963 476 C CB 0.375 28.129 27.740 0.024 0.000 2.686 476 C HN 1.288 nan 8.230 nan 0.000 0.609 477 G N 1.689 110.411 108.800 -0.130 0.000 2.279 477 G HA2 -0.213 3.747 3.960 0.000 0.000 0.223 477 G HA3 -0.213 3.747 3.960 0.000 0.000 0.223 477 G C -0.119 174.532 174.900 -0.415 0.000 1.015 477 G CA 0.204 45.130 45.100 -0.289 0.000 0.621 477 G HN 0.804 nan 8.290 nan 0.000 0.506 478 F N 3.350 123.109 119.950 -0.318 0.000 2.600 478 F HA 0.409 4.936 4.527 0.000 0.000 0.345 478 F C 1.545 176.915 175.800 -0.717 0.000 1.271 478 F CA 0.771 58.376 58.000 -0.659 0.000 1.138 478 F CB 0.554 39.172 39.000 -0.636 0.000 1.449 478 F HN 0.097 nan 8.300 nan 0.000 0.645 479 T N -0.952 113.333 114.554 -0.448 0.000 4.058 479 T HA 0.108 4.458 4.350 0.000 0.000 0.252 479 T C 0.953 175.576 174.700 -0.128 0.000 1.264 479 T CA -0.304 61.636 62.100 -0.266 0.000 1.094 479 T CB -0.842 67.917 68.868 -0.182 0.000 1.316 479 T HN 0.237 nan 8.240 nan 0.000 0.872 480 F N 1.708 121.690 119.950 0.054 0.000 2.558 480 F HA 0.352 4.879 4.527 0.000 0.000 0.298 480 F C 1.919 177.737 175.800 0.029 0.000 1.119 480 F CA -0.460 57.566 58.000 0.044 0.000 1.451 480 F CB -0.731 38.301 39.000 0.053 0.000 1.091 480 F HN 0.674 nan 8.300 nan 0.000 0.563 481 G N 1.332 110.236 108.800 0.173 0.000 2.742 481 G HA2 -0.215 3.745 3.960 0.000 0.000 0.257 481 G HA3 -0.215 3.745 3.960 0.000 0.000 0.257 481 G C 0.324 175.318 174.900 0.155 0.000 1.143 481 G CA 0.192 45.367 45.100 0.123 0.000 1.064 481 G HN 0.391 nan 8.290 nan 0.000 0.529 482 D N -0.404 120.095 120.400 0.166 0.000 2.347 482 D HA 0.282 4.922 4.640 0.000 0.000 0.215 482 D C 2.060 178.459 176.300 0.165 0.000 0.976 482 D CA 1.000 55.106 54.000 0.177 0.000 0.884 482 D CB -0.455 40.463 40.800 0.197 0.000 0.915 482 D HN 1.714 nan 8.370 nan 0.000 0.526 483 G N -0.601 108.293 108.800 0.158 0.000 2.175 483 G HA2 -0.366 3.594 3.960 0.000 0.000 0.265 483 G HA3 -0.366 3.594 3.960 0.000 0.000 0.265 483 G C 0.948 175.884 174.900 0.059 0.000 0.979 483 G CA 0.512 45.674 45.100 0.104 0.000 0.663 483 G HN 0.481 nan 8.290 nan 0.000 0.533 484 C N 0.030 119.397 119.300 0.111 0.000 3.038 484 C HA 0.399 4.859 4.460 0.000 0.000 0.279 484 C C 1.186 176.187 174.990 0.018 0.000 1.276 484 C CA -0.788 58.250 59.018 0.033 0.000 1.697 484 C CB -0.749 26.988 27.740 -0.004 0.000 2.032 484 C HN 0.573 nan 8.230 nan 0.000 0.636 485 H N -0.098 118.974 119.070 0.003 0.000 2.615 485 H HA 0.460 5.016 4.556 0.000 0.000 0.363 485 H C 1.391 176.719 175.328 0.000 0.000 1.148 485 H CA 1.913 57.966 56.048 0.007 0.000 1.401 485 H CB 0.304 30.075 29.762 0.014 0.000 1.461 485 H HN 0.330 nan 8.280 nan 0.000 0.588 486 G N 0.958 109.812 108.800 0.090 0.000 2.194 486 G HA2 -0.255 3.705 3.960 0.000 0.000 0.236 486 G HA3 -0.255 3.705 3.960 0.000 0.000 0.236 486 G C -0.055 174.854 174.900 0.015 0.000 0.987 486 G CA 0.213 45.344 45.100 0.052 0.000 0.635 486 G HN 1.013 nan 8.290 nan 0.000 0.520 487 S N -0.865 114.835 115.700 -0.000 0.000 2.546 487 S HA 0.677 5.147 4.470 0.000 0.000 0.274 487 S C -0.020 174.571 174.600 -0.014 0.000 1.121 487 S CA 0.061 58.258 58.200 -0.006 0.000 0.887 487 S CB 2.328 65.528 63.200 -0.000 0.000 1.094 487 S HN -0.126 nan 8.310 nan 0.000 0.474 488 D N 1.796 122.191 120.400 -0.009 0.000 2.249 488 D HA 0.078 4.718 4.640 0.000 0.000 0.205 488 D C 0.995 177.296 176.300 0.003 0.000 0.962 488 D CA 1.290 55.284 54.000 -0.009 0.000 0.860 488 D CB -0.273 40.521 40.800 -0.009 0.000 0.955 488 D HN 0.831 nan 8.370 nan 0.000 0.505 489 T N -1.056 113.508 114.554 0.017 0.000 2.901 489 T HA 0.209 4.559 4.350 0.000 0.000 0.301 489 T C 1.025 175.752 174.700 0.044 0.000 1.012 489 T CA -0.462 61.662 62.100 0.040 0.000 1.135 489 T CB 1.805 70.710 68.868 0.063 0.000 0.936 489 T HN -0.107 nan 8.240 nan 0.000 0.539 490 K N 1.217 121.650 120.400 0.055 0.000 2.167 490 K HA 0.097 4.417 4.320 0.000 0.000 0.203 490 K C 0.628 177.251 176.600 0.038 0.000 1.052 490 K CA 0.091 56.399 56.287 0.034 0.000 0.956 490 K CB -0.080 32.439 32.500 0.032 0.000 0.735 490 K HN 0.666 nan 8.250 nan 0.000 0.451 491 F N 3.410 123.355 119.950 -0.008 0.000 2.607 491 F HA -0.077 4.450 4.527 0.000 0.000 0.374 491 F C 0.018 175.809 175.800 -0.015 0.000 1.104 491 F CA 0.063 58.060 58.000 -0.006 0.000 1.296 491 F CB 0.250 39.246 39.000 -0.005 0.000 1.085 491 F HN 0.162 nan 8.300 nan 0.000 0.584 492 N N 3.888 121.952 118.700 -1.060 0.000 2.308 492 N HA 0.291 5.031 4.740 0.000 0.000 0.283 492 N C -0.439 174.573 175.510 -0.831 0.000 1.105 492 N CA -0.959 51.688 53.050 -0.671 0.000 0.840 492 N CB 1.238 39.532 38.487 -0.321 0.000 1.633 492 N HN 0.542 nan 8.380 nan 0.000 0.476 493 L N -0.053 120.905 121.223 -0.441 0.000 2.131 493 L HA 0.021 4.361 4.340 0.000 0.000 0.210 493 L C 1.026 177.933 176.870 0.061 0.000 1.092 493 L CA 1.265 56.002 54.840 -0.172 0.000 0.759 493 L CB -0.410 41.606 42.059 -0.072 0.000 0.903 493 L HN 0.646 nan 8.230 nan 0.000 0.435 494 F N -0.368 119.506 119.950 -0.127 0.000 2.804 494 F HA 0.017 4.544 4.527 0.000 0.000 0.303 494 F C 0.921 176.662 175.800 -0.098 0.000 1.154 494 F CA -0.371 57.581 58.000 -0.081 0.000 1.401 494 F CB -0.270 38.701 39.000 -0.048 0.000 1.106 494 F HN 0.234 nan 8.300 nan 0.000 0.568 495 N N 1.426 120.126 118.700 0.000 0.000 2.688 495 N HA -0.243 4.497 4.740 0.000 0.000 0.258 495 N C -0.585 174.917 175.510 -0.013 0.000 1.016 495 N CA 0.718 53.736 53.050 -0.053 0.000 0.747 495 N CB -0.866 37.617 38.487 -0.008 0.000 0.895 495 N HN 0.265 nan 8.380 nan 0.000 0.543 496 S N 0.082 115.772 115.700 -0.017 0.000 2.745 496 S HA 0.865 5.335 4.470 0.000 0.000 0.306 496 S C -0.465 174.131 174.600 -0.007 0.000 1.137 496 S CA -0.755 57.454 58.200 0.014 0.000 0.900 496 S CB 1.250 64.491 63.200 0.069 0.000 1.176 496 S HN 0.416 nan 8.310 nan 0.000 0.520 497 R N 0.192 120.701 120.500 0.015 0.000 2.808 497 R HA 0.487 4.827 4.340 0.000 0.000 0.272 497 R C -0.862 175.455 176.300 0.028 0.000 0.995 497 R CA -0.942 55.163 56.100 0.007 0.000 0.917 497 R CB 1.324 31.626 30.300 0.004 0.000 1.217 497 R HN 0.573 nan 8.270 nan 0.000 0.471 498 R N 1.280 121.780 120.500 0.001 0.000 2.537 498 R HA 0.090 4.430 4.340 0.000 0.000 0.280 498 R C 0.976 177.300 176.300 0.039 0.000 1.058 498 R CA 0.127 56.224 56.100 -0.004 0.000 1.057 498 R CB 0.395 30.624 30.300 -0.119 0.000 0.973 498 R HN 0.557 nan 8.270 nan 0.000 0.438 499 I N 1.590 122.229 120.570 0.115 0.000 2.353 499 I HA -0.226 3.944 4.170 0.000 0.000 0.248 499 I C 1.133 177.286 176.117 0.061 0.000 1.119 499 I CA 1.165 62.523 61.300 0.097 0.000 1.417 499 I CB -0.249 37.840 38.000 0.147 0.000 1.078 499 I HN 0.616 nan 8.210 nan 0.000 0.421 500 D N 0.828 121.278 120.400 0.083 0.000 2.434 500 D HA 0.321 4.961 4.640 0.000 0.000 0.232 500 D C 0.181 176.485 176.300 0.007 0.000 1.166 500 D CA -0.081 53.952 54.000 0.055 0.000 0.830 500 D CB 0.015 40.874 40.800 0.099 0.000 0.960 500 D HN 0.206 nan 8.370 nan 0.000 0.497 501 A N 0.076 122.895 122.820 -0.002 0.000 2.479 501 A HA 0.657 4.977 4.320 0.000 0.000 0.296 501 A C -1.116 176.475 177.584 0.011 0.000 1.121 501 A CA -0.861 51.174 52.037 -0.003 0.000 0.743 501 A CB 1.361 20.344 19.000 -0.028 0.000 1.323 501 A HN 0.120 nan 8.150 nan 0.000 0.415 502 I N 1.463 122.046 120.570 0.023 0.000 2.328 502 I HA 0.269 4.439 4.170 0.000 0.000 0.287 502 I C -0.510 175.618 176.117 0.019 0.000 1.012 502 I CA -0.016 61.301 61.300 0.029 0.000 1.195 502 I CB 0.489 38.519 38.000 0.050 0.000 1.350 502 I HN 0.723 nan 8.210 nan 0.000 0.464 503 D N 3.696 124.105 120.400 0.014 0.000 2.367 503 D HA 0.041 4.681 4.640 0.000 0.000 0.207 503 D C 0.520 176.828 176.300 0.013 0.000 1.034 503 D CA 0.499 54.506 54.000 0.011 0.000 0.861 503 D CB 0.693 41.497 40.800 0.007 0.000 0.943 503 D HN 0.197 nan 8.370 nan 0.000 0.515 504 V N 2.557 122.480 119.914 0.015 0.000 2.339 504 V HA 0.151 4.271 4.120 0.000 0.000 0.261 504 V C 0.646 176.749 176.094 0.016 0.000 1.058 504 V CA -0.506 61.803 62.300 0.014 0.000 0.897 504 V CB 0.228 32.060 31.823 0.014 0.000 1.052 504 V HN 0.215 nan 8.190 nan 0.000 0.480 505 T N 2.107 116.669 114.554 0.014 0.000 2.926 505 T HA 0.212 4.562 4.350 0.000 0.000 0.307 505 T C 0.462 175.169 174.700 0.011 0.000 1.059 505 T CA -0.311 61.797 62.100 0.013 0.000 1.122 505 T CB 1.173 70.047 68.868 0.011 0.000 0.972 505 T HN 0.579 nan 8.240 nan 0.000 0.545 506 S N 1.255 116.961 115.700 0.009 0.000 2.549 506 S HA 0.191 4.662 4.470 0.000 0.000 0.279 506 S C 0.866 175.469 174.600 0.004 0.000 1.321 506 S CA -0.770 57.433 58.200 0.006 0.000 1.054 506 S CB 0.124 63.325 63.200 0.003 0.000 0.899 506 S HN 0.685 nan 8.310 nan 0.000 0.497 507 K N 2.761 123.163 120.400 0.004 0.000 2.358 507 K HA 0.097 4.417 4.320 0.000 0.000 0.200 507 K C 1.293 177.894 176.600 0.001 0.000 1.030 507 K CA 0.287 56.575 56.287 0.003 0.000 1.097 507 K CB 0.067 32.569 32.500 0.004 0.000 0.862 507 K HN 0.792 nan 8.250 nan 0.000 0.534 508 T N -1.809 112.745 114.554 -0.000 0.000 3.145 508 T HA 0.197 4.547 4.350 0.000 0.000 0.255 508 T C 0.178 174.876 174.700 -0.004 0.000 1.039 508 T CA -0.329 61.770 62.100 -0.002 0.000 0.928 508 T CB 0.227 69.093 68.868 -0.003 0.000 1.029 508 T HN 0.324 nan 8.240 nan 0.000 0.554 509 E N 0.000 120.198 120.200 -0.003 0.000 2.725 509 E HA 0.000 4.350 4.350 0.000 0.000 0.291 509 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 509 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 509 E HN 0.000 nan 8.360 nan 0.000 0.440