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 1siw_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 AIDVTSKT 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 0.000 176.285 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 K N 4.951 125.332 120.400 -0.032 0.000 2.572 2 K HA 0.563 4.883 4.320 0.000 0.000 0.244 2 K C -1.157 175.376 176.600 -0.112 0.000 0.965 2 K CA -0.768 55.485 56.287 -0.057 0.000 0.943 2 K CB 1.468 33.944 32.500 -0.040 0.000 1.154 2 K HN 0.556 nan 8.250 nan 0.000 0.447 3 I N 3.093 123.587 120.570 -0.128 0.000 2.496 3 I HA 0.196 4.366 4.170 0.000 0.000 0.285 3 I C 0.417 176.364 176.117 -0.283 0.000 1.080 3 I CA 0.223 61.405 61.300 -0.197 0.000 1.404 3 I CB 0.466 38.385 38.000 -0.135 0.000 1.403 3 I HN 0.367 nan 8.210 nan 0.000 0.539 4 R N 3.164 123.343 120.500 -0.534 0.000 2.867 4 R HA 0.768 5.108 4.340 0.000 0.000 0.268 4 R C -0.826 175.160 176.300 -0.524 0.000 1.014 4 R CA -0.822 54.945 56.100 -0.554 0.000 0.946 4 R CB 2.252 32.123 30.300 -0.716 0.000 1.208 4 R HN 0.739 nan 8.270 nan 0.000 0.477 5 S N 0.285 115.861 115.700 -0.208 0.000 2.600 5 S HA 0.595 5.065 4.470 0.000 0.000 0.300 5 S C -0.964 173.689 174.600 0.088 0.000 1.087 5 S CA -0.838 57.332 58.200 -0.048 0.000 0.965 5 S CB 2.432 65.605 63.200 -0.045 0.000 1.089 5 S HN 0.613 nan 8.310 nan 0.000 0.496 6 Q N 0.586 120.435 119.800 0.082 0.000 2.438 6 Q HA 0.478 4.818 4.340 0.000 0.000 0.272 6 Q C -2.199 173.774 176.000 -0.045 0.000 0.994 6 Q CA -0.802 55.019 55.803 0.029 0.000 0.887 6 Q CB 1.948 30.719 28.738 0.054 0.000 1.432 6 Q HN 0.674 nan 8.270 nan 0.000 0.392 7 V N 3.198 123.073 119.914 -0.066 0.000 2.389 7 V HA 0.531 4.651 4.120 0.000 0.000 0.264 7 V C 0.761 176.802 176.094 -0.087 0.000 1.049 7 V CA 0.414 62.706 62.300 -0.012 0.000 0.932 7 V CB 0.518 32.422 31.823 0.135 0.000 1.011 7 V HN 0.763 nan 8.190 nan 0.000 0.475 8 G N 4.262 113.011 108.800 -0.085 0.000 2.522 8 G HA2 0.680 4.640 3.960 0.000 0.000 0.304 8 G HA3 0.680 4.640 3.960 0.000 0.000 0.304 8 G C -0.749 174.181 174.900 0.049 0.000 1.210 8 G CA -0.673 44.359 45.100 -0.112 0.000 0.960 8 G HN 0.610 nan 8.290 nan 0.000 0.497 9 M N 0.396 120.039 119.600 0.071 0.000 2.386 9 M HA 0.577 5.057 4.480 0.000 0.000 0.293 9 M C -1.796 174.558 176.300 0.090 0.000 1.120 9 M CA -0.659 54.731 55.300 0.149 0.000 0.909 9 M CB 2.341 35.094 32.600 0.255 0.000 1.661 9 M HN 0.286 nan 8.290 nan 0.000 0.452 10 V N 5.215 125.202 119.914 0.121 0.000 2.540 10 V HA 0.556 4.676 4.120 0.000 0.000 0.302 10 V C -1.124 175.042 176.094 0.121 0.000 1.035 10 V CA -0.667 61.697 62.300 0.108 0.000 0.873 10 V CB 2.051 33.948 31.823 0.123 0.000 0.992 10 V HN 0.756 nan 8.190 nan 0.000 0.428 11 L N 4.204 125.405 121.223 -0.036 0.000 2.325 11 L HA 0.515 4.855 4.340 0.000 0.000 0.281 11 L C 0.146 177.104 176.870 0.147 0.000 1.004 11 L CA -0.246 54.612 54.840 0.030 0.000 0.823 11 L CB 1.498 43.477 42.059 -0.133 0.000 1.236 11 L HN 0.517 nan 8.230 nan 0.000 0.415 12 N N 3.334 122.167 118.700 0.222 0.000 2.482 12 N HA 0.178 4.918 4.740 0.000 0.000 0.242 12 N C 0.768 176.401 175.510 0.206 0.000 1.100 12 N CA 0.064 53.240 53.050 0.210 0.000 0.946 12 N CB 0.646 39.269 38.487 0.226 0.000 1.227 12 N HN 0.639 nan 8.380 nan 0.000 0.508 13 L N 1.522 122.882 121.223 0.228 0.000 2.265 13 L HA -0.115 4.225 4.340 0.000 0.000 0.215 13 L C 1.483 178.457 176.870 0.172 0.000 1.117 13 L CA 0.784 55.760 54.840 0.226 0.000 0.782 13 L CB -0.181 42.018 42.059 0.233 0.000 0.914 13 L HN 0.477 nan 8.230 nan 0.000 0.441 14 D N 0.467 120.952 120.400 0.143 0.000 2.219 14 D HA -0.165 4.475 4.640 0.000 0.000 0.205 14 D C 1.958 178.330 176.300 0.121 0.000 0.970 14 D CA 1.222 55.290 54.000 0.114 0.000 0.851 14 D CB 0.233 41.089 40.800 0.092 0.000 0.943 14 D HN 0.160 nan 8.370 nan 0.000 0.488 15 K N -0.823 119.658 120.400 0.135 0.000 2.367 15 K HA 0.143 4.463 4.320 0.000 0.000 0.194 15 K C 0.159 176.837 176.600 0.129 0.000 1.027 15 K CA -0.276 56.085 56.287 0.123 0.000 1.075 15 K CB 0.390 32.963 32.500 0.121 0.000 0.845 15 K HN 0.109 nan 8.250 nan 0.000 0.529 16 C N 2.488 121.884 119.300 0.160 0.000 2.648 16 C HA 0.128 4.588 4.460 0.000 0.000 0.415 16 C C 1.664 176.763 174.990 0.181 0.000 1.366 16 C CA -0.582 58.530 59.018 0.157 0.000 1.756 16 C CB -0.821 27.041 27.740 0.203 0.000 2.549 16 C HN 0.522 nan 8.230 nan 0.000 0.597 17 I N 3.770 124.378 120.570 0.064 0.000 3.928 17 I HA 0.333 4.503 4.170 0.000 0.000 0.335 17 I C 1.343 177.285 176.117 -0.291 0.000 1.325 17 I CA 0.465 61.781 61.300 0.026 0.000 1.107 17 I CB -0.838 37.174 38.000 0.019 0.000 1.014 17 I HN 0.861 nan 8.210 nan 0.000 0.400 18 G N 2.723 111.161 108.800 -0.604 0.000 2.323 18 G HA2 -0.331 3.629 3.960 0.000 0.000 0.292 18 G HA3 -0.331 3.629 3.960 0.000 0.000 0.292 18 G C 0.751 175.316 174.900 -0.559 0.000 1.040 18 G CA 0.483 44.864 45.100 -1.198 0.000 0.942 18 G HN 0.840 nan 8.290 nan 0.000 0.506 19 C N -3.327 115.809 119.300 -0.273 0.000 2.533 19 C HA 0.374 4.834 4.460 0.000 0.000 0.272 19 C C 1.696 176.734 174.990 0.081 0.000 1.371 19 C CA 0.854 59.832 59.018 -0.066 0.000 1.758 19 C CB -0.602 27.117 27.740 -0.036 0.000 1.972 19 C HN 0.911 nan 8.230 nan 0.000 0.522 20 H N -0.161 118.861 119.070 -0.081 0.000 3.642 20 H HA -0.179 4.377 4.556 0.000 0.000 0.185 20 H C 1.392 176.727 175.328 0.011 0.000 0.992 20 H CA 1.390 57.417 56.048 -0.034 0.000 1.216 20 H CB -2.118 27.605 29.762 -0.066 0.000 1.055 20 H HN 0.591 nan 8.280 nan 0.000 0.351 21 T N 0.364 114.971 114.554 0.088 0.000 2.699 21 T HA -0.237 4.113 4.350 0.000 0.000 0.268 21 T C 2.362 177.109 174.700 0.079 0.000 1.036 21 T CA 2.102 64.245 62.100 0.072 0.000 1.147 21 T CB -0.721 68.172 68.868 0.041 0.000 0.862 21 T HN 0.777 nan 8.240 nan 0.000 0.446 22 C N 1.590 120.932 119.300 0.070 0.000 2.403 22 C HA -0.080 4.380 4.460 0.000 0.000 0.277 22 C C 2.949 178.018 174.990 0.131 0.000 1.248 22 C CA 0.652 59.719 59.018 0.081 0.000 1.762 22 C CB -1.624 26.158 27.740 0.071 0.000 2.014 22 C HN 0.396 nan 8.230 nan 0.000 0.486 23 S N 1.189 116.998 115.700 0.182 0.000 2.368 23 S HA -0.067 4.404 4.470 0.000 0.000 0.224 23 S C 1.990 176.784 174.600 0.323 0.000 1.029 23 S CA 1.533 59.916 58.200 0.305 0.000 0.988 23 S CB -0.354 63.063 63.200 0.361 0.000 0.838 23 S HN 0.612 nan 8.310 nan 0.000 0.462 24 V N 2.353 122.412 119.914 0.241 0.000 2.307 24 V HA -0.163 3.957 4.120 0.000 0.000 0.245 24 V C 2.905 179.027 176.094 0.047 0.000 1.045 24 V CA 2.050 64.452 62.300 0.170 0.000 1.024 24 V CB -1.555 30.341 31.823 0.122 0.000 0.651 24 V HN 0.737 nan 8.190 nan 0.000 0.449 25 T N -2.440 112.134 114.554 0.033 0.000 2.788 25 T HA -0.288 4.062 4.350 0.000 0.000 0.268 25 T C 2.003 176.671 174.700 -0.054 0.000 1.044 25 T CA 1.660 63.744 62.100 -0.028 0.000 1.139 25 T CB -1.131 67.724 68.868 -0.021 0.000 0.867 25 T HN 0.484 nan 8.240 nan 0.000 0.454 26 C N 1.719 121.033 119.300 0.025 0.000 2.432 26 C HA 0.042 4.502 4.460 0.000 0.000 0.277 26 C C 2.796 177.745 174.990 -0.068 0.000 1.249 26 C CA 1.511 60.579 59.018 0.084 0.000 1.725 26 C CB -1.066 26.786 27.740 0.186 0.000 2.028 26 C HN 0.680 nan 8.230 nan 0.000 0.477 27 K N 1.703 122.001 120.400 -0.170 0.000 2.020 27 K HA -0.147 4.173 4.320 0.000 0.000 0.212 27 K C 1.778 178.185 176.600 -0.321 0.000 1.050 27 K CA 2.372 58.421 56.287 -0.396 0.000 0.929 27 K CB -0.798 31.362 32.500 -0.566 0.000 0.714 27 K HN 0.535 nan 8.250 nan 0.000 0.443 28 N N -0.014 118.545 118.700 -0.235 0.000 2.104 28 N HA -0.139 4.601 4.740 0.000 0.000 0.190 28 N C 1.741 177.069 175.510 -0.304 0.000 1.024 28 N CA 1.673 54.586 53.050 -0.229 0.000 0.853 28 N CB -0.319 38.063 38.487 -0.174 0.000 1.008 28 N HN 0.101 nan 8.380 nan 0.000 0.424 29 V N -0.972 118.699 119.914 -0.406 0.000 2.302 29 V HA -0.112 4.008 4.120 0.000 0.000 0.243 29 V C 1.627 177.320 176.094 -0.669 0.000 1.036 29 V CA 1.347 63.236 62.300 -0.685 0.000 1.020 29 V CB -0.480 30.673 31.823 -1.117 0.000 0.657 29 V HN 0.346 nan 8.190 nan 0.000 0.453 30 W N 0.127 121.303 121.300 -0.207 0.000 2.808 30 W HA 0.124 4.784 4.660 0.000 0.000 0.266 30 W C 1.518 177.814 176.519 -0.371 0.000 1.247 30 W CA 0.824 58.035 57.345 -0.223 0.000 1.440 30 W CB -0.085 29.310 29.460 -0.109 0.000 1.040 30 W HN 0.265 nan 8.180 nan 0.000 0.606 31 T N -4.131 110.229 114.554 -0.324 0.000 3.448 31 T HA 0.295 4.645 4.350 0.000 0.000 0.271 31 T C 0.558 174.996 174.700 -0.437 0.000 1.002 31 T CA -0.322 61.477 62.100 -0.501 0.000 0.995 31 T CB 0.084 68.421 68.868 -0.884 0.000 1.153 31 T HN -0.205 nan 8.240 nan 0.000 0.510 32 S N 1.101 116.613 115.700 -0.313 0.000 2.575 32 S HA 0.240 4.710 4.470 0.000 0.000 0.215 32 S C 0.958 175.434 174.600 -0.205 0.000 0.966 32 S CA -0.515 57.529 58.200 -0.261 0.000 0.911 32 S CB 0.099 63.169 63.200 -0.217 0.000 0.780 32 S HN 0.549 nan 8.310 nan 0.000 0.514 33 R N 2.164 122.535 120.500 -0.214 0.000 2.641 33 R HA 0.221 4.561 4.340 0.000 0.000 0.269 33 R C 0.346 176.515 176.300 -0.218 0.000 1.074 33 R CA -0.219 55.765 56.100 -0.194 0.000 1.133 33 R CB 0.498 30.681 30.300 -0.194 0.000 1.029 33 R HN 0.299 nan 8.270 nan 0.000 0.488 34 E N 0.461 120.534 120.200 -0.212 0.000 2.376 34 E HA 0.095 4.445 4.350 0.000 0.000 0.266 34 E C 0.461 176.717 176.600 -0.573 0.000 1.009 34 E CA 0.798 57.044 56.400 -0.257 0.000 0.902 34 E CB 0.435 30.024 29.700 -0.185 0.000 0.972 34 E HN 0.743 nan 8.360 nan 0.000 0.439 35 G N 2.540 110.821 108.800 -0.864 0.000 2.391 35 G HA2 -0.281 3.679 3.960 0.000 0.000 0.204 35 G HA3 -0.281 3.679 3.960 0.000 0.000 0.204 35 G C 0.529 175.064 174.900 -0.609 0.000 1.012 35 G CA 0.100 44.348 45.100 -1.420 0.000 0.651 35 G HN 1.051 nan 8.290 nan 0.000 0.494 36 V N -0.912 118.798 119.914 -0.339 0.000 3.199 36 V HA 0.467 4.587 4.120 0.000 0.000 0.331 36 V C 1.744 177.620 176.094 -0.363 0.000 1.446 36 V CA 1.007 63.113 62.300 -0.323 0.000 1.120 36 V CB 0.698 32.302 31.823 -0.366 0.000 1.051 36 V HN 0.425 nan 8.190 nan 0.000 0.495 37 E N 2.336 122.450 120.200 -0.143 0.000 2.204 37 E HA -0.268 4.082 4.350 0.000 0.000 0.195 37 E C 1.817 178.351 176.600 -0.109 0.000 0.990 37 E CA 2.173 58.487 56.400 -0.143 0.000 0.821 37 E CB -0.767 28.940 29.700 0.011 0.000 0.750 37 E HN 0.899 nan 8.360 nan 0.000 0.477 38 Y N 0.773 121.044 120.300 -0.049 0.000 2.546 38 Y HA 0.548 5.098 4.550 0.000 0.000 0.287 38 Y C 0.933 176.943 175.900 0.184 0.000 1.158 38 Y CA -0.126 58.005 58.100 0.052 0.000 1.307 38 Y CB -0.068 38.289 38.460 -0.170 0.000 1.036 38 Y HN 0.053 nan 8.280 nan 0.000 0.532 39 A N 0.653 122.892 122.820 -0.969 0.000 2.328 39 A HA 0.410 4.730 4.320 0.000 0.000 0.284 39 A C -1.621 175.379 177.584 -0.973 0.000 1.160 39 A CA -0.447 50.910 52.037 -1.132 0.000 0.818 39 A CB -0.233 18.045 19.000 -1.204 0.000 1.087 39 A HN 0.518 nan 8.150 nan 0.000 0.504 40 W N 3.597 124.555 121.300 -0.570 0.000 2.453 40 W HA 0.432 5.092 4.660 0.000 0.000 0.298 40 W C 0.472 177.015 176.519 0.040 0.000 0.983 40 W CA -0.784 56.422 57.345 -0.232 0.000 1.600 40 W CB 0.135 29.516 29.460 -0.132 0.000 1.430 40 W HN 0.820 nan 8.180 nan 0.000 0.422 41 F N 1.029 120.981 119.950 0.004 0.000 2.115 41 F HA -0.292 4.235 4.527 0.000 0.000 0.300 41 F C 1.341 177.292 175.800 0.251 0.000 1.092 41 F CA 0.914 59.020 58.000 0.177 0.000 1.245 41 F CB -0.102 38.955 39.000 0.094 0.000 0.995 41 F HN 0.179 nan 8.300 nan 0.000 0.481 42 N N 0.655 119.613 118.700 0.429 0.000 2.372 42 N HA 0.169 4.909 4.740 0.000 0.000 0.291 42 N C -1.301 174.429 175.510 0.366 0.000 1.024 42 N CA -0.670 52.586 53.050 0.343 0.000 0.873 42 N CB 0.786 39.434 38.487 0.267 0.000 1.206 42 N HN 0.080 nan 8.380 nan 0.000 0.486 43 N N 1.959 120.844 118.700 0.308 0.000 2.331 43 N HA 0.297 5.037 4.740 0.000 0.000 0.280 43 N C -1.981 173.635 175.510 0.176 0.000 1.155 43 N CA -0.574 52.618 53.050 0.237 0.000 0.822 43 N CB 1.614 40.248 38.487 0.245 0.000 1.619 43 N HN 0.155 nan 8.380 nan 0.000 0.476 44 V N 1.014 120.984 119.914 0.093 0.000 2.417 44 V HA 0.421 4.541 4.120 0.000 0.000 0.291 44 V C -0.121 176.065 176.094 0.153 0.000 1.024 44 V CA -0.585 61.721 62.300 0.009 0.000 0.861 44 V CB 1.225 32.766 31.823 -0.469 0.000 0.985 44 V HN 0.674 nan 8.190 nan 0.000 0.436 45 E N 1.978 122.318 120.200 0.233 0.000 2.195 45 E HA 0.527 4.877 4.350 0.000 0.000 0.271 45 E C -0.801 175.983 176.600 0.307 0.000 0.923 45 E CA -0.669 55.907 56.400 0.294 0.000 0.790 45 E CB 2.101 32.017 29.700 0.360 0.000 1.155 45 E HN 0.598 nan 8.360 nan 0.000 0.402 46 T N 3.171 117.899 114.554 0.290 0.000 2.799 46 T HA 0.273 4.623 4.350 0.000 0.000 0.286 46 T C -0.274 174.501 174.700 0.126 0.000 0.973 46 T CA -0.732 61.506 62.100 0.230 0.000 1.035 46 T CB 0.575 69.577 68.868 0.224 0.000 0.932 46 T HN 0.068 nan 8.240 nan 0.000 0.469 47 K N 3.611 124.039 120.400 0.046 0.000 2.207 47 K HA 0.483 4.803 4.320 0.000 0.000 0.255 47 K C -2.714 173.789 176.600 -0.162 0.000 0.941 47 K CA -2.696 53.603 56.287 0.019 0.000 0.825 47 K CB 1.571 34.151 32.500 0.133 0.000 1.119 47 K HN 0.260 nan 8.250 nan 0.000 0.430 48 P HA 0.271 nan 4.420 nan 0.000 0.271 48 P C -0.276 177.019 177.300 -0.008 0.000 1.218 48 P CA -0.046 62.959 63.100 -0.158 0.000 0.780 48 P CB 0.761 32.350 31.700 -0.185 0.000 0.901 49 G N 0.950 109.787 108.800 0.062 0.000 2.322 49 G HA2 0.130 4.090 3.960 0.000 0.000 0.295 49 G HA3 0.130 4.090 3.960 0.000 0.000 0.295 49 G C -0.665 174.303 174.900 0.113 0.000 1.369 49 G CA -0.477 44.684 45.100 0.101 0.000 0.821 49 G HN 0.364 nan 8.290 nan 0.000 0.536 50 Q N -0.547 119.338 119.800 0.141 0.000 2.281 50 Q HA 0.381 4.721 4.340 0.000 0.000 0.215 50 Q C 1.324 177.464 176.000 0.232 0.000 0.867 50 Q CA 0.401 56.278 55.803 0.122 0.000 0.940 50 Q CB 1.211 30.017 28.738 0.113 0.000 1.111 50 Q HN 1.707 nan 8.270 nan 0.000 0.513 51 G N 2.150 111.156 108.800 0.344 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 -0.963 174.290 174.900 0.588 0.000 1.331 51 G CA -0.232 45.196 45.100 0.546 0.000 0.890 51 G HN 0.290 nan 8.290 nan 0.000 0.572 52 F N 2.856 123.064 119.950 0.429 0.000 2.539 52 F HA 0.650 5.177 4.527 0.000 0.000 0.328 52 F C -2.002 173.940 175.800 0.236 0.000 1.148 52 F CA -1.917 56.281 58.000 0.328 0.000 0.940 52 F CB 2.260 41.446 39.000 0.309 0.000 1.194 52 F HN 0.535 nan 8.300 nan 0.000 0.438 53 P HA 0.091 nan 4.420 nan 0.000 0.274 53 P C -0.554 176.799 177.300 0.089 0.000 1.246 53 P CA -0.174 62.698 63.100 -0.380 0.000 0.795 53 P CB 0.694 31.854 31.700 -0.901 0.000 1.006 54 T N 1.767 116.392 114.554 0.118 0.000 2.778 54 T HA -0.045 4.305 4.350 0.000 0.000 0.282 54 T C 0.557 175.410 174.700 0.255 0.000 0.983 54 T CA 1.185 63.408 62.100 0.205 0.000 1.193 54 T CB -1.074 67.885 68.868 0.151 0.000 0.938 54 T HN 0.651 nan 8.240 nan 0.000 0.523 55 D N 1.489 122.012 120.400 0.205 0.000 2.907 55 D HA -0.145 4.495 4.640 0.000 0.000 0.226 55 D C 1.049 177.460 176.300 0.185 0.000 1.141 55 D CA 0.886 54.961 54.000 0.126 0.000 0.779 55 D CB -1.013 39.863 40.800 0.126 0.000 1.095 55 D HN 0.865 nan 8.370 nan 0.000 0.430 56 W N -0.209 121.118 121.300 0.045 0.000 2.387 56 W HA -0.098 4.562 4.660 0.000 0.000 0.272 56 W C 1.226 177.691 176.519 -0.090 0.000 1.224 56 W CA 1.075 58.309 57.345 -0.184 0.000 1.210 56 W CB -0.810 28.522 29.460 -0.213 0.000 1.125 56 W HN 0.253 nan 8.180 nan 0.000 0.572 57 E N 0.720 120.468 120.200 -0.753 0.000 2.427 57 E HA -0.121 4.229 4.350 0.000 0.000 0.196 57 E C 0.675 177.081 176.600 -0.323 0.000 1.028 57 E CA 0.117 56.063 56.400 -0.755 0.000 0.864 57 E CB -0.303 28.794 29.700 -1.006 0.000 0.813 57 E HN -0.003 nan 8.360 nan 0.000 0.514 58 N N 1.639 120.255 118.700 -0.140 0.000 2.605 58 N HA -0.039 4.701 4.740 0.000 0.000 0.258 58 N C 0.454 175.942 175.510 -0.037 0.000 1.156 58 N CA 0.112 53.117 53.050 -0.074 0.000 1.008 58 N CB 0.518 38.975 38.487 -0.049 0.000 1.354 58 N HN 0.005 nan 8.380 nan 0.000 0.509 59 Q N 1.433 121.169 119.800 -0.106 0.000 2.369 59 Q HA -0.060 4.280 4.340 0.000 0.000 0.206 59 Q C 0.829 176.756 176.000 -0.122 0.000 0.963 59 Q CA 0.826 56.549 55.803 -0.133 0.000 0.894 59 Q CB 0.253 28.870 28.738 -0.200 0.000 0.965 59 Q HN 0.542 nan 8.270 nan 0.000 0.475 60 E N 0.788 120.923 120.200 -0.108 0.000 2.150 60 E HA -0.132 4.218 4.350 0.000 0.000 0.193 60 E C 1.797 178.311 176.600 -0.145 0.000 0.985 60 E CA 1.133 57.465 56.400 -0.112 0.000 0.814 60 E CB 0.035 29.683 29.700 -0.086 0.000 0.752 60 E HN 0.342 nan 8.360 nan 0.000 0.466 61 K N -0.919 119.378 120.400 -0.172 0.000 2.099 61 K HA -0.034 4.286 4.320 0.000 0.000 0.203 61 K C 1.515 177.931 176.600 -0.307 0.000 1.047 61 K CA 0.782 56.907 56.287 -0.269 0.000 0.963 61 K CB -0.149 32.114 32.500 -0.395 0.000 0.759 61 K HN 0.145 nan 8.250 nan 0.000 0.451 62 Y N 1.149 121.369 120.300 -0.134 0.000 2.519 62 Y HA 0.103 4.653 4.550 0.000 0.000 0.287 62 Y C 0.024 175.787 175.900 -0.229 0.000 1.128 62 Y CA 0.049 58.067 58.100 -0.136 0.000 1.282 62 Y CB 0.635 39.029 38.460 -0.109 0.000 1.027 62 Y HN -0.021 nan 8.280 nan 0.000 0.551 63 K N -0.201 120.096 120.400 -0.171 0.000 3.129 63 K HA -0.156 4.164 4.320 0.000 0.000 0.273 63 K C 0.160 176.624 176.600 -0.227 0.000 1.123 63 K CA 0.771 56.886 56.287 -0.287 0.000 0.800 63 K CB -2.173 29.972 32.500 -0.592 0.000 1.238 63 K HN 0.469 nan 8.250 nan 0.000 0.492 64 G N -0.464 108.204 108.800 -0.220 0.000 2.504 64 G HA2 0.619 4.579 3.960 0.000 0.000 0.288 64 G HA3 0.619 4.579 3.960 0.000 0.000 0.288 64 G C 0.756 175.453 174.900 -0.338 0.000 1.182 64 G CA 0.748 45.679 45.100 -0.281 0.000 0.894 64 G HN 0.781 nan 8.290 nan 0.000 0.521 65 G N -0.823 107.781 108.800 -0.327 0.000 2.642 65 G HA2 -0.120 3.840 3.960 0.000 0.000 0.231 65 G HA3 -0.120 3.840 3.960 0.000 0.000 0.231 65 G C -0.451 174.300 174.900 -0.248 0.000 1.338 65 G CA 0.053 45.013 45.100 -0.233 0.000 0.883 65 G HN 0.853 nan 8.290 nan 0.000 0.570 66 W N -0.124 121.175 121.300 -0.001 0.000 2.655 66 W HA 0.756 5.416 4.660 0.000 0.000 0.358 66 W C 0.774 177.298 176.519 0.009 0.000 1.100 66 W CA -0.412 56.939 57.345 0.010 0.000 1.195 66 W CB 1.181 30.661 29.460 0.034 0.000 1.403 66 W HN 0.675 nan 8.180 nan 0.000 0.589 67 I N -0.505 120.239 120.570 0.289 0.000 2.828 67 I HA 0.639 4.809 4.170 0.000 0.000 0.302 67 I C -0.736 175.475 176.117 0.156 0.000 1.101 67 I CA -1.614 59.783 61.300 0.161 0.000 1.031 67 I CB 2.279 40.329 38.000 0.084 0.000 1.231 67 I HN 0.431 nan 8.210 nan 0.000 0.427 68 R N 4.144 124.702 120.500 0.096 0.000 2.229 68 R HA 0.441 4.781 4.340 0.000 0.000 0.332 68 R C -0.659 175.670 176.300 0.048 0.000 0.989 68 R CA -0.557 55.581 56.100 0.063 0.000 0.842 68 R CB 1.101 31.422 30.300 0.036 0.000 1.119 68 R HN 0.716 nan 8.270 nan 0.000 0.456 69 K N 3.214 123.643 120.400 0.048 0.000 2.187 69 K HA 0.079 4.399 4.320 0.000 0.000 0.247 69 K C 1.371 177.984 176.600 0.022 0.000 1.019 69 K CA -0.635 55.673 56.287 0.035 0.000 0.893 69 K CB 0.531 33.053 32.500 0.037 0.000 1.025 69 K HN 0.463 nan 8.250 nan 0.000 0.500 70 I N 1.835 122.415 120.570 0.017 0.000 2.361 70 I HA -0.241 3.929 4.170 0.000 0.000 0.251 70 I C 1.502 177.625 176.117 0.009 0.000 1.133 70 I CA 1.425 62.732 61.300 0.011 0.000 1.413 70 I CB -1.355 36.650 38.000 0.009 0.000 1.073 70 I HN 0.667 nan 8.210 nan 0.000 0.424 71 N N 1.418 120.125 118.700 0.011 0.000 2.515 71 N HA -0.008 4.732 4.740 0.000 0.000 0.191 71 N C 1.449 176.963 175.510 0.007 0.000 1.182 71 N CA 0.978 54.033 53.050 0.009 0.000 0.879 71 N CB -0.324 38.169 38.487 0.010 0.000 0.984 71 N HN 0.424 nan 8.380 nan 0.000 0.453 72 G N -0.643 108.161 108.800 0.008 0.000 2.225 72 G HA2 -0.297 3.663 3.960 0.000 0.000 0.254 72 G HA3 -0.297 3.663 3.960 0.000 0.000 0.254 72 G C -0.065 174.835 174.900 0.001 0.000 0.988 72 G CA 0.287 45.388 45.100 0.002 0.000 0.625 72 G HN 0.462 nan 8.290 nan 0.000 0.527 73 K N -0.085 120.322 120.400 0.011 0.000 2.126 73 K HA 0.575 4.895 4.320 0.000 0.000 0.257 73 K C -0.165 176.457 176.600 0.037 0.000 1.007 73 K CA -0.711 55.586 56.287 0.016 0.000 0.928 73 K CB 1.397 33.913 32.500 0.027 0.000 1.013 73 K HN 0.061 nan 8.250 nan 0.000 0.473 74 L N 1.785 123.028 121.223 0.034 0.000 2.334 74 L HA 0.247 4.588 4.340 0.000 0.000 0.277 74 L C -0.073 176.966 176.870 0.283 0.000 1.075 74 L CA 0.361 55.259 54.840 0.098 0.000 0.804 74 L CB 0.960 42.932 42.059 -0.146 0.000 1.174 74 L HN 0.602 nan 8.230 nan 0.000 0.438 75 Q N 4.293 124.349 119.800 0.427 0.000 2.353 75 Q HA 0.473 4.813 4.340 0.000 0.000 0.275 75 Q C -2.735 173.400 176.000 0.225 0.000 1.029 75 Q CA -1.781 54.220 55.803 0.330 0.000 0.848 75 Q CB 2.771 31.595 28.738 0.144 0.000 1.390 75 Q HN 0.291 nan 8.270 nan 0.000 0.401 76 P HA 0.044 nan 4.420 nan 0.000 0.268 76 P C -0.191 177.002 177.300 -0.179 0.000 1.205 76 P CA 0.101 62.954 63.100 -0.412 0.000 0.771 76 P CB 0.541 31.945 31.700 -0.492 0.000 0.858 77 R N 3.235 123.627 120.500 -0.181 0.000 2.159 77 R HA -0.135 4.205 4.340 0.000 0.000 0.237 77 R C 1.692 177.906 176.300 -0.143 0.000 1.131 77 R CA 1.619 57.643 56.100 -0.126 0.000 0.982 77 R CB -0.363 29.851 30.300 -0.144 0.000 0.868 77 R HN 0.469 nan 8.270 nan 0.000 0.453 78 M N -0.399 119.100 119.600 -0.168 0.000 2.267 78 M HA -0.010 4.470 4.480 0.000 0.000 0.263 78 M C 0.848 177.116 176.300 -0.054 0.000 1.063 78 M CA 1.359 56.592 55.300 -0.112 0.000 1.090 78 M CB 0.056 32.599 32.600 -0.095 0.000 1.392 78 M HN 0.437 nan 8.290 nan 0.000 0.422 79 G N 0.285 109.043 108.800 -0.071 0.000 2.340 79 G HA2 -0.067 3.893 3.960 0.000 0.000 0.527 79 G HA3 -0.067 3.893 3.960 0.000 0.000 0.527 79 G C -1.142 173.732 174.900 -0.043 0.000 1.381 79 G CA -0.630 44.446 45.100 -0.040 0.000 1.001 79 G HN 0.456 nan 8.290 nan 0.000 0.626 80 N N -0.407 118.280 118.700 -0.021 0.000 2.285 80 N HA 0.310 5.050 4.740 0.000 0.000 0.262 80 N C 1.557 177.049 175.510 -0.029 0.000 1.299 80 N CA 0.312 53.355 53.050 -0.010 0.000 0.930 80 N CB 0.326 38.816 38.487 0.004 0.000 1.157 80 N HN 0.746 nan 8.380 nan 0.000 0.532 81 R N -1.171 119.317 120.500 -0.020 0.000 2.083 81 R HA -0.139 4.201 4.340 0.000 0.000 0.237 81 R C 2.071 178.337 176.300 -0.056 0.000 1.137 81 R CA 1.897 57.975 56.100 -0.037 0.000 0.951 81 R CB -0.912 29.375 30.300 -0.021 0.000 0.851 81 R HN 0.711 nan 8.270 nan 0.000 0.434 82 A N 1.174 123.967 122.820 -0.044 0.000 1.877 82 A HA -0.170 4.150 4.320 0.000 0.000 0.216 82 A C 2.243 179.789 177.584 -0.064 0.000 1.186 82 A CA 1.463 53.468 52.037 -0.053 0.000 0.620 82 A CB -0.476 18.503 19.000 -0.035 0.000 0.822 82 A HN 0.187 nan 8.150 nan 0.000 0.443 83 M N -0.933 118.638 119.600 -0.048 0.000 2.082 83 M HA -0.162 4.318 4.480 0.000 0.000 0.258 83 M C 2.284 178.544 176.300 -0.066 0.000 1.069 83 M CA 1.833 57.105 55.300 -0.045 0.000 1.102 83 M CB -0.461 32.123 32.600 -0.026 0.000 1.336 83 M HN 0.522 nan 8.290 nan 0.000 0.404 84 L N 0.007 121.184 121.223 -0.075 0.000 2.017 84 L HA -0.228 4.112 4.340 0.000 0.000 0.208 84 L C 2.223 179.001 176.870 -0.154 0.000 1.073 84 L CA 1.118 55.900 54.840 -0.095 0.000 0.745 84 L CB -0.166 41.839 42.059 -0.091 0.000 0.894 84 L HN 0.212 nan 8.230 nan 0.000 0.432 85 L N 0.079 121.198 121.223 -0.174 0.000 2.131 85 L HA -0.114 4.226 4.340 0.000 0.000 0.210 85 L C 2.481 179.170 176.870 -0.303 0.000 1.092 85 L CA 1.914 56.599 54.840 -0.258 0.000 0.759 85 L CB -1.522 40.408 42.059 -0.215 0.000 0.903 85 L HN 0.322 nan 8.230 nan 0.000 0.435 86 G N -1.358 107.321 108.800 -0.201 0.000 2.559 86 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 86 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 86 G C 1.494 176.279 174.900 -0.193 0.000 1.126 86 G CA 0.345 45.340 45.100 -0.174 0.000 0.778 86 G HN 0.393 nan 8.290 nan 0.000 0.543 87 K N -0.558 119.716 120.400 -0.210 0.000 2.373 87 K HA 0.311 4.631 4.320 0.000 0.000 0.202 87 K C 1.680 178.138 176.600 -0.236 0.000 1.025 87 K CA -0.446 55.732 56.287 -0.182 0.000 1.115 87 K CB 0.430 32.846 32.500 -0.141 0.000 0.858 87 K HN 0.238 nan 8.250 nan 0.000 0.525 88 I N 0.723 121.049 120.570 -0.408 0.000 2.264 88 I HA -0.275 3.895 4.170 0.000 0.000 0.248 88 I C 1.242 177.173 176.117 -0.311 0.000 1.111 88 I CA 1.576 62.610 61.300 -0.443 0.000 1.382 88 I CB 0.050 37.628 38.000 -0.704 0.000 1.060 88 I HN 0.023 nan 8.210 nan 0.000 0.418 89 F N 1.325 121.242 119.950 -0.055 0.000 2.365 89 F HA 0.185 4.712 4.527 0.000 0.000 0.300 89 F C 1.194 176.984 175.800 -0.018 0.000 1.090 89 F CA 0.461 58.448 58.000 -0.022 0.000 1.408 89 F CB -0.787 38.197 39.000 -0.028 0.000 1.060 89 F HN 0.115 nan 8.300 nan 0.000 0.534 90 A N 0.277 123.146 122.820 0.082 0.000 2.599 90 A HA 0.225 4.545 4.320 0.000 0.000 0.300 90 A C -0.595 176.958 177.584 -0.052 0.000 1.151 90 A CA -0.845 51.206 52.037 0.023 0.000 0.883 90 A CB -0.362 18.660 19.000 0.036 0.000 1.480 90 A HN -0.010 nan 8.150 nan 0.000 0.401 91 N N 4.180 122.838 118.700 -0.069 0.000 2.386 91 N HA 0.034 4.774 4.740 0.000 0.000 0.273 91 N C -0.936 174.475 175.510 -0.165 0.000 1.331 91 N CA -0.784 52.199 53.050 -0.111 0.000 0.891 91 N CB 0.974 39.426 38.487 -0.059 0.000 1.139 91 N HN 0.436 nan 8.380 nan 0.000 0.487 92 P HA -0.064 nan 4.420 nan 0.000 0.233 92 P C 0.093 177.191 177.300 -0.336 0.000 1.167 92 P CA 1.152 64.034 63.100 -0.364 0.000 0.770 92 P CB 0.218 31.642 31.700 -0.460 0.000 0.837 93 H N -1.245 117.815 119.070 -0.017 0.000 2.622 93 H HA 0.193 4.749 4.556 0.000 0.000 0.269 93 H C 0.933 176.294 175.328 0.056 0.000 0.977 93 H CA -0.831 55.215 56.048 -0.003 0.000 1.179 93 H CB -0.211 29.551 29.762 -0.000 0.000 1.458 93 H HN 0.101 nan 8.280 nan 0.000 0.531 94 L N 5.568 126.855 121.223 0.107 0.000 2.601 94 L HA 0.036 4.376 4.340 0.000 0.000 0.277 94 L C -1.895 175.062 176.870 0.145 0.000 1.219 94 L CA -0.911 53.992 54.840 0.104 0.000 0.915 94 L CB 0.326 42.399 42.059 0.024 0.000 1.160 94 L HN -0.041 nan 8.230 nan 0.000 0.494 95 P HA 0.204 nan 4.420 nan 0.000 0.276 95 P C -0.169 177.243 177.300 0.186 0.000 1.235 95 P CA -0.318 62.910 63.100 0.213 0.000 0.772 95 P CB 0.902 32.651 31.700 0.083 0.000 0.871 96 G N 1.932 110.808 108.800 0.127 0.000 2.528 96 G HA2 0.177 4.137 3.960 0.000 0.000 0.289 96 G HA3 0.177 4.137 3.960 0.000 0.000 0.289 96 G C 0.958 175.968 174.900 0.182 0.000 1.192 96 G CA -0.846 44.322 45.100 0.113 0.000 0.921 96 G HN 0.576 nan 8.290 nan 0.000 0.512 97 I N -0.517 120.112 120.570 0.099 0.000 2.335 97 I HA -0.165 4.005 4.170 0.000 0.000 0.251 97 I C 1.528 177.719 176.117 0.124 0.000 1.129 97 I CA 1.372 62.704 61.300 0.053 0.000 1.402 97 I CB 0.131 38.014 38.000 -0.195 0.000 1.069 97 I HN 0.364 nan 8.210 nan 0.000 0.424 98 D N 0.892 121.333 120.400 0.069 0.000 2.310 98 D HA -0.149 4.491 4.640 0.000 0.000 0.212 98 D C 1.533 177.889 176.300 0.094 0.000 0.965 98 D CA 0.850 54.892 54.000 0.070 0.000 0.879 98 D CB -0.247 40.567 40.800 0.023 0.000 0.921 98 D HN 0.454 nan 8.370 nan 0.000 0.510 99 D N -0.657 119.778 120.400 0.059 0.000 2.312 99 D HA -0.085 4.555 4.640 0.000 0.000 0.211 99 D C 1.391 177.632 176.300 -0.100 0.000 0.964 99 D CA 0.613 54.587 54.000 -0.042 0.000 0.877 99 D CB 0.150 40.880 40.800 -0.118 0.000 0.924 99 D HN 0.343 nan 8.370 nan 0.000 0.515 100 Y N -0.421 120.001 120.300 0.204 0.000 2.344 100 Y HA 0.125 4.675 4.550 0.000 0.000 0.261 100 Y C 0.390 176.696 175.900 0.676 0.000 1.080 100 Y CA 0.054 58.404 58.100 0.417 0.000 1.151 100 Y CB 0.161 38.888 38.460 0.446 0.000 1.059 100 Y HN -0.086 nan 8.280 nan 0.000 0.490 101 Y N -2.406 118.194 120.300 0.500 0.000 2.791 101 Y HA 0.223 4.774 4.550 0.000 0.000 0.379 101 Y C -1.331 174.718 175.900 0.249 0.000 1.168 101 Y CA -1.836 56.449 58.100 0.307 0.000 1.356 101 Y CB 0.323 38.989 38.460 0.344 0.000 1.444 101 Y HN 0.082 nan 8.280 nan 0.000 0.515 102 E N 5.517 125.802 120.200 0.142 0.000 2.180 102 E HA 0.328 4.678 4.350 0.000 0.000 0.283 102 E C -2.354 174.315 176.600 0.115 0.000 1.061 102 E CA -2.307 54.095 56.400 0.003 0.000 0.861 102 E CB 0.883 30.607 29.700 0.040 0.000 1.056 102 E HN 0.434 nan 8.360 nan 0.000 0.407 103 P HA 0.002 nan 4.420 nan 0.000 0.267 103 P C -1.024 176.344 177.300 0.113 0.000 1.205 103 P CA 0.293 63.384 63.100 -0.014 0.000 0.765 103 P CB 0.100 31.776 31.700 -0.039 0.000 0.828 104 F N 0.405 120.434 119.950 0.130 0.000 2.631 104 F HA 0.849 5.376 4.527 0.000 0.000 0.328 104 F C -0.636 175.097 175.800 -0.112 0.000 1.067 104 F CA -1.088 56.885 58.000 -0.045 0.000 0.969 104 F CB 1.432 40.350 39.000 -0.136 0.000 1.332 104 F HN 0.138 nan 8.300 nan 0.000 0.490 105 D N -0.512 119.865 120.400 -0.039 0.000 2.652 105 D HA 0.542 5.182 4.640 0.000 0.000 0.285 105 D C -1.898 174.146 176.300 -0.426 0.000 1.173 105 D CA -0.434 53.508 54.000 -0.096 0.000 0.981 105 D CB 2.541 43.368 40.800 0.045 0.000 1.440 105 D HN 0.415 nan 8.370 nan 0.000 0.485 106 F N 0.119 120.056 119.950 -0.022 0.000 2.577 106 F HA 0.287 4.814 4.527 0.000 0.000 0.318 106 F C 0.431 176.022 175.800 -0.347 0.000 1.065 106 F CA -0.814 57.016 58.000 -0.283 0.000 0.929 106 F CB 1.488 40.124 39.000 -0.607 0.000 1.237 106 F HN -0.042 nan 8.300 nan 0.000 0.468 107 D N 2.075 122.449 120.400 -0.043 0.000 2.713 107 D HA 0.066 4.706 4.640 0.000 0.000 0.229 107 D C 0.871 177.186 176.300 0.024 0.000 1.136 107 D CA 0.336 54.340 54.000 0.007 0.000 1.010 107 D CB -0.312 40.509 40.800 0.035 0.000 1.084 107 D HN 0.434 nan 8.370 nan 0.000 0.495 108 Y N 0.672 121.071 120.300 0.165 0.000 2.193 108 Y HA -0.219 4.331 4.550 0.000 0.000 0.285 108 Y C 2.404 178.400 175.900 0.159 0.000 1.166 108 Y CA 0.951 59.144 58.100 0.155 0.000 1.181 108 Y CB -0.106 38.433 38.460 0.131 0.000 0.976 108 Y HN 0.186 nan 8.280 nan 0.000 0.520 109 Q N 0.208 120.134 119.800 0.209 0.000 2.297 109 Q HA -0.213 4.127 4.340 0.000 0.000 0.208 109 Q C 1.894 177.994 176.000 0.166 0.000 0.981 109 Q CA 0.960 56.816 55.803 0.089 0.000 0.876 109 Q CB -0.676 28.072 28.738 0.018 0.000 0.921 109 Q HN 0.638 nan 8.270 nan 0.000 0.446 110 N N 0.398 119.188 118.700 0.150 0.000 2.309 110 N HA -0.105 4.635 4.740 0.000 0.000 0.182 110 N C 1.632 177.226 175.510 0.140 0.000 1.018 110 N CA 0.427 53.549 53.050 0.119 0.000 0.876 110 N CB 0.108 38.645 38.487 0.083 0.000 0.972 110 N HN 0.265 nan 8.380 nan 0.000 0.434 111 L N -0.346 120.997 121.223 0.201 0.000 2.217 111 L HA -0.082 4.258 4.340 0.000 0.000 0.211 111 L C 2.123 179.060 176.870 0.112 0.000 1.107 111 L CA 0.714 55.643 54.840 0.149 0.000 0.783 111 L CB -0.471 41.687 42.059 0.166 0.000 0.919 111 L HN 0.281 nan 8.230 nan 0.000 0.442 112 H N -0.933 118.175 119.070 0.062 0.000 2.370 112 H HA -0.018 4.538 4.556 0.000 0.000 0.304 112 H C 2.126 177.477 175.328 0.038 0.000 1.055 112 H CA 1.770 57.846 56.048 0.048 0.000 1.373 112 H CB 0.227 30.020 29.762 0.051 0.000 1.423 112 H HN 0.360 nan 8.280 nan 0.000 0.533 113 T N -0.925 113.738 114.554 0.182 0.000 3.107 113 T HA 0.368 4.718 4.350 0.000 0.000 0.249 113 T C 0.989 175.732 174.700 0.071 0.000 1.096 113 T CA 0.028 62.191 62.100 0.104 0.000 1.012 113 T CB -0.186 68.731 68.868 0.083 0.000 0.977 113 T HN 0.308 nan 8.240 nan 0.000 0.527 114 A N 4.155 127.017 122.820 0.069 0.000 2.584 114 A HA 0.399 4.719 4.320 0.000 0.000 0.239 114 A C -1.287 176.319 177.584 0.036 0.000 1.043 114 A CA -0.941 51.125 52.037 0.048 0.000 0.756 114 A CB -0.345 18.680 19.000 0.042 0.000 0.963 114 A HN 0.480 nan 8.150 nan 0.000 0.511 115 P HA 0.116 nan 4.420 nan 0.000 0.272 115 P C -0.096 177.215 177.300 0.019 0.000 1.223 115 P CA -0.416 62.699 63.100 0.024 0.000 0.784 115 P CB 0.557 32.270 31.700 0.022 0.000 0.923 116 E N 0.739 120.949 120.200 0.016 0.000 2.415 116 E HA 0.194 4.544 4.350 0.000 0.000 0.262 116 E C 0.743 177.350 176.600 0.011 0.000 1.038 116 E CA 0.422 56.830 56.400 0.013 0.000 0.921 116 E CB -0.434 29.272 29.700 0.011 0.000 0.950 116 E HN 0.800 nan 8.360 nan 0.000 0.438 117 G N 2.990 111.796 108.800 0.010 0.000 2.225 117 G HA2 -0.247 3.713 3.960 0.000 0.000 0.264 117 G HA3 -0.247 3.713 3.960 0.000 0.000 0.264 117 G C -0.088 174.817 174.900 0.010 0.000 1.060 117 G CA 0.302 45.407 45.100 0.009 0.000 0.833 117 G HN 0.473 nan 8.290 nan 0.000 0.498 118 S N -0.649 115.057 115.700 0.011 0.000 2.564 118 S HA 0.377 4.848 4.470 0.000 0.000 0.278 118 S C 1.385 175.991 174.600 0.010 0.000 1.333 118 S CA -0.148 58.059 58.200 0.012 0.000 1.048 118 S CB 1.248 64.457 63.200 0.014 0.000 0.900 118 S HN 0.364 nan 8.310 nan 0.000 0.505 119 K N 1.301 121.707 120.400 0.010 0.000 2.486 119 K HA 0.074 4.394 4.320 0.000 0.000 0.194 119 K C 0.578 177.183 176.600 0.008 0.000 1.033 119 K CA 0.129 56.421 56.287 0.008 0.000 1.004 119 K CB 0.053 32.557 32.500 0.008 0.000 0.798 119 K HN 0.655 nan 8.250 nan 0.000 0.495 120 S N -1.741 113.965 115.700 0.009 0.000 2.588 120 S HA 0.173 4.643 4.470 0.000 0.000 0.269 120 S C -1.149 173.457 174.600 0.010 0.000 1.157 120 S CA -1.200 57.005 58.200 0.009 0.000 0.824 120 S CB 1.136 64.342 63.200 0.009 0.000 1.126 120 S HN 0.064 nan 8.310 nan 0.000 0.464 121 Q N 1.821 121.626 119.800 0.008 0.000 2.274 121 Q HA 0.225 4.565 4.340 0.000 0.000 0.280 121 Q C -1.905 174.102 176.000 0.013 0.000 1.047 121 Q CA -1.045 54.764 55.803 0.009 0.000 0.907 121 Q CB 0.225 28.967 28.738 0.005 0.000 1.171 121 Q HN 0.548 nan 8.270 nan 0.000 0.381 122 P HA 0.170 nan 4.420 nan 0.000 0.272 122 P C -0.644 176.671 177.300 0.026 0.000 1.230 122 P CA -0.202 62.913 63.100 0.025 0.000 0.788 122 P CB 0.893 32.612 31.700 0.033 0.000 0.949 123 I N -0.425 120.163 120.570 0.031 0.000 3.006 123 I HA 0.437 4.607 4.170 0.000 0.000 0.306 123 I C -1.283 174.854 176.117 0.034 0.000 1.250 123 I CA -1.233 60.084 61.300 0.027 0.000 0.996 123 I CB 2.275 40.286 38.000 0.017 0.000 1.261 123 I HN 0.434 nan 8.210 nan 0.000 0.442 124 A N 6.393 129.223 122.820 0.017 0.000 2.253 124 A HA 0.669 4.989 4.320 0.000 0.000 0.316 124 A C -0.207 177.425 177.584 0.079 0.000 1.327 124 A CA -0.535 51.508 52.037 0.009 0.000 0.917 124 A CB 0.257 19.196 19.000 -0.102 0.000 1.162 124 A HN 0.676 nan 8.150 nan 0.000 0.535 125 R N 3.014 123.576 120.500 0.104 0.000 2.532 125 R HA 0.458 4.798 4.340 0.000 0.000 0.272 125 R C -2.490 173.906 176.300 0.160 0.000 1.032 125 R CA -1.825 54.362 56.100 0.145 0.000 1.089 125 R CB 0.954 31.294 30.300 0.067 0.000 1.098 125 R HN 0.506 nan 8.270 nan 0.000 0.526 126 P HA 0.088 nan 4.420 nan 0.000 0.274 126 P C -1.177 176.040 177.300 -0.139 0.000 1.231 126 P CA -0.126 62.825 63.100 -0.248 0.000 0.790 126 P CB 0.977 32.478 31.700 -0.331 0.000 0.951 127 R N 1.080 121.489 120.500 -0.152 0.000 2.621 127 R HA 0.407 4.747 4.340 0.000 0.000 0.284 127 R C -0.664 175.626 176.300 -0.017 0.000 0.998 127 R CA -0.654 55.413 56.100 -0.055 0.000 0.895 127 R CB 1.577 31.859 30.300 -0.029 0.000 1.195 127 R HN 0.452 nan 8.270 nan 0.000 0.450 128 S N 3.533 119.231 115.700 -0.003 0.000 2.531 128 S HA 0.148 4.618 4.470 0.000 0.000 0.279 128 S C 1.071 175.674 174.600 0.006 0.000 1.305 128 S CA -0.513 57.694 58.200 0.012 0.000 1.058 128 S CB 0.530 63.716 63.200 -0.023 0.000 0.899 128 S HN 0.668 nan 8.310 nan 0.000 0.493 129 L N 5.080 126.315 121.223 0.020 0.000 2.599 129 L HA 0.065 4.405 4.340 0.000 0.000 0.230 129 L C 1.248 178.118 176.870 0.000 0.000 1.141 129 L CA 0.076 54.945 54.840 0.048 0.000 0.877 129 L CB -0.206 41.909 42.059 0.094 0.000 1.009 129 L HN 0.695 nan 8.230 nan 0.000 0.447 130 I N -0.687 119.797 120.570 -0.145 0.000 2.556 130 I HA -0.081 4.089 4.170 0.000 0.000 0.251 130 I C 2.494 178.472 176.117 -0.231 0.000 1.105 130 I CA 1.592 62.667 61.300 -0.375 0.000 1.436 130 I CB -1.048 36.670 38.000 -0.471 0.000 1.139 130 I HN 0.280 nan 8.210 nan 0.000 0.438 131 T N -2.500 111.975 114.554 -0.131 0.000 3.023 131 T HA 0.285 4.635 4.350 0.000 0.000 0.249 131 T C 1.632 176.312 174.700 -0.033 0.000 1.050 131 T CA 0.790 62.843 62.100 -0.079 0.000 1.088 131 T CB 0.545 69.371 68.868 -0.070 0.000 0.946 131 T HN 0.411 nan 8.240 nan 0.000 0.480 132 G N 1.411 110.199 108.800 -0.020 0.000 2.176 132 G HA2 -0.194 3.766 3.960 0.000 0.000 0.253 132 G HA3 -0.194 3.766 3.960 0.000 0.000 0.253 132 G C -0.146 174.753 174.900 -0.002 0.000 0.979 132 G CA 0.113 45.215 45.100 0.002 0.000 0.641 132 G HN 0.620 nan 8.290 nan 0.000 0.530 133 E N -0.058 120.135 120.200 -0.012 0.000 2.283 133 E HA 0.483 4.833 4.350 0.000 0.000 0.267 133 E C 0.684 177.276 176.600 -0.013 0.000 1.045 133 E CA -0.970 55.423 56.400 -0.011 0.000 0.884 133 E CB 1.081 30.771 29.700 -0.017 0.000 1.106 133 E HN 0.324 nan 8.360 nan 0.000 0.408 134 R N 1.121 121.615 120.500 -0.009 0.000 2.623 134 R HA 0.068 4.408 4.340 0.000 0.000 0.271 134 R C -0.409 175.880 176.300 -0.018 0.000 1.043 134 R CA 0.629 56.722 56.100 -0.011 0.000 1.083 134 R CB 0.219 30.517 30.300 -0.003 0.000 0.974 134 R HN 0.440 nan 8.270 nan 0.000 0.436 135 M N 4.455 124.039 119.600 -0.028 0.000 2.205 135 M HA 0.329 4.809 4.480 0.000 0.000 0.344 135 M C 0.805 177.089 176.300 -0.026 0.000 1.085 135 M CA -0.505 54.775 55.300 -0.034 0.000 1.001 135 M CB 2.226 34.791 32.600 -0.058 0.000 1.626 135 M HN 0.900 nan 8.290 nan 0.000 0.442 136 A N 3.609 126.418 122.820 -0.018 0.000 1.969 136 A HA -0.001 4.319 4.320 0.000 0.000 0.218 136 A C 0.814 178.395 177.584 -0.006 0.000 1.169 136 A CA 1.499 53.532 52.037 -0.007 0.000 0.635 136 A CB 0.189 19.186 19.000 -0.005 0.000 0.810 136 A HN 0.751 nan 8.150 nan 0.000 0.445 137 K N -0.607 119.782 120.400 -0.019 0.000 2.583 137 K HA 0.378 4.698 4.320 0.000 0.000 0.260 137 K C -1.658 174.912 176.600 -0.049 0.000 0.931 137 K CA -0.801 55.478 56.287 -0.014 0.000 0.849 137 K CB 0.987 33.494 32.500 0.013 0.000 1.347 137 K HN 0.036 nan 8.250 nan 0.000 0.425 138 I N 3.867 124.393 120.570 -0.074 0.000 2.452 138 I HA 0.060 4.230 4.170 0.000 0.000 0.287 138 I C 0.738 176.832 176.117 -0.038 0.000 1.079 138 I CA 0.674 61.883 61.300 -0.153 0.000 1.387 138 I CB 0.952 38.781 38.000 -0.284 0.000 1.404 138 I HN 0.797 nan 8.210 nan 0.000 0.522 139 E N 4.676 124.772 120.200 -0.174 0.000 2.526 139 E HA 0.177 4.527 4.350 0.000 0.000 0.208 139 E C 0.203 176.242 176.600 -0.935 0.000 0.997 139 E CA 0.023 56.242 56.400 -0.302 0.000 0.961 139 E CB 1.090 30.693 29.700 -0.161 0.000 1.030 139 E HN 0.495 nan 8.360 nan 0.000 0.483 140 K N -0.500 119.261 120.400 -1.064 0.000 2.607 140 K HA 0.554 4.875 4.320 0.000 0.000 0.287 140 K C -1.430 174.951 176.600 -0.365 0.000 0.996 140 K CA -0.595 54.916 56.287 -1.292 0.000 0.876 140 K CB 2.068 34.282 32.500 -0.477 0.000 1.496 140 K HN 0.082 nan 8.250 nan 0.000 0.415 141 G N 0.546 109.353 108.800 0.012 0.000 2.649 141 G HA2 0.411 4.371 3.960 0.000 0.000 0.290 141 G HA3 0.411 4.371 3.960 0.000 0.000 0.290 141 G C -2.595 172.192 174.900 -0.189 0.000 1.426 141 G CA -0.942 44.155 45.100 -0.005 0.000 0.794 141 G HN 0.345 nan 8.290 nan 0.000 0.483 142 P HA -0.008 nan 4.420 nan 0.000 0.229 142 P C 0.431 177.486 177.300 -0.407 0.000 1.160 142 P CA 0.919 63.595 63.100 -0.708 0.000 0.777 142 P CB 0.467 31.303 31.700 -1.441 0.000 0.814 143 N N -1.170 117.375 118.700 -0.258 0.000 2.497 143 N HA 0.023 4.763 4.740 0.000 0.000 0.284 143 N C 0.739 176.278 175.510 0.048 0.000 1.459 143 N CA -0.671 52.315 53.050 -0.106 0.000 0.899 143 N CB -0.614 37.692 38.487 -0.301 0.000 1.316 143 N HN -0.017 nan 8.380 nan 0.000 0.500 144 W N 0.648 121.919 121.300 -0.049 0.000 2.350 144 W HA -0.088 4.572 4.660 0.000 0.000 0.289 144 W C 0.133 176.677 176.519 0.042 0.000 1.215 144 W CA 1.271 58.621 57.345 0.008 0.000 1.236 144 W CB 0.395 29.887 29.460 0.053 0.000 1.130 144 W HN 0.367 nan 8.180 nan 0.000 0.541 145 E N 0.054 120.393 120.200 0.231 0.000 2.465 145 E HA -0.048 4.302 4.350 0.000 0.000 0.191 145 E C 0.441 177.103 176.600 0.103 0.000 1.053 145 E CA -0.351 56.143 56.400 0.156 0.000 0.869 145 E CB -0.212 29.609 29.700 0.201 0.000 0.977 145 E HN 0.030 nan 8.360 nan 0.000 0.483 146 D N 2.142 122.588 120.400 0.077 0.000 2.571 146 D HA -0.135 4.505 4.640 0.000 0.000 0.231 146 D C -0.225 176.134 176.300 0.098 0.000 1.133 146 D CA 0.744 54.812 54.000 0.112 0.000 0.862 146 D CB 0.430 41.254 40.800 0.041 0.000 1.179 146 D HN -0.004 nan 8.370 nan 0.000 0.474 147 D N 2.978 123.483 120.400 0.175 0.000 2.697 147 D HA -0.224 4.416 4.640 0.000 0.000 0.235 147 D C 0.631 176.966 176.300 0.059 0.000 1.167 147 D CA 0.541 54.618 54.000 0.130 0.000 0.656 147 D CB -1.241 39.635 40.800 0.128 0.000 1.025 147 D HN 0.597 nan 8.370 nan 0.000 0.419 148 L N -2.669 118.581 121.223 0.045 0.000 3.634 148 L HA -0.218 4.122 4.340 0.000 0.000 0.423 148 L C 1.116 178.011 176.870 0.042 0.000 1.253 148 L CA 0.749 55.611 54.840 0.036 0.000 0.885 148 L CB -1.766 40.306 42.059 0.021 0.000 1.789 148 L HN 0.473 nan 8.230 nan 0.000 0.904 149 G N 0.620 109.436 108.800 0.027 0.000 2.519 149 G HA2 0.548 4.508 3.960 0.000 0.000 0.306 149 G HA3 0.548 4.508 3.960 0.000 0.000 0.306 149 G C 0.610 175.529 174.900 0.031 0.000 0.965 149 G CA 0.609 45.702 45.100 -0.013 0.000 1.291 149 G HN 0.788 nan 8.290 nan 0.000 0.450 150 G N 1.682 110.515 108.800 0.056 0.000 2.317 150 G HA2 0.113 4.073 3.960 0.000 0.000 0.445 150 G HA3 0.113 4.073 3.960 0.000 0.000 0.445 150 G C -0.605 174.355 174.900 0.100 0.000 1.486 150 G CA -1.119 44.038 45.100 0.095 0.000 0.991 150 G HN 0.576 nan 8.290 nan 0.000 0.660 151 E N -0.006 120.257 120.200 0.104 0.000 2.392 151 E HA 0.272 4.622 4.350 0.000 0.000 0.264 151 E C 0.895 177.579 176.600 0.140 0.000 1.024 151 E CA -0.396 56.077 56.400 0.122 0.000 0.903 151 E CB 1.017 30.780 29.700 0.105 0.000 0.963 151 E HN 0.435 nan 8.360 nan 0.000 0.432 152 F N 3.513 123.484 119.950 0.035 0.000 2.087 152 F HA -0.284 4.243 4.527 0.000 0.000 0.299 152 F C 1.526 177.345 175.800 0.032 0.000 1.100 152 F CA 1.991 60.008 58.000 0.029 0.000 1.226 152 F CB 0.107 39.115 39.000 0.015 0.000 0.983 152 F HN 0.509 nan 8.300 nan 0.000 0.479 153 D N 0.117 120.555 120.400 0.064 0.000 2.265 153 D HA -0.195 4.445 4.640 0.000 0.000 0.208 153 D C 2.141 178.392 176.300 -0.081 0.000 0.977 153 D CA 1.084 55.060 54.000 -0.039 0.000 0.871 153 D CB -0.321 40.513 40.800 0.057 0.000 0.925 153 D HN 0.428 nan 8.370 nan 0.000 0.485 154 K N 0.636 121.015 120.400 -0.036 0.000 2.067 154 K HA 0.014 4.334 4.320 0.000 0.000 0.203 154 K C 2.248 178.832 176.600 -0.027 0.000 1.048 154 K CA 0.207 56.492 56.287 -0.004 0.000 0.954 154 K CB 0.056 32.587 32.500 0.051 0.000 0.737 154 K HN 0.064 nan 8.250 nan 0.000 0.444 155 L N 0.796 121.984 121.223 -0.059 0.000 2.141 155 L HA -0.047 4.293 4.340 0.000 0.000 0.209 155 L C 2.434 179.246 176.870 -0.097 0.000 1.094 155 L CA 0.930 55.740 54.840 -0.050 0.000 0.763 155 L CB -0.445 41.593 42.059 -0.036 0.000 0.908 155 L HN 0.219 nan 8.230 nan 0.000 0.437 156 A N 0.038 122.662 122.820 -0.326 0.000 2.216 156 A HA -0.121 4.199 4.320 0.000 0.000 0.214 156 A C 2.076 179.652 177.584 -0.014 0.000 1.160 156 A CA 0.845 52.700 52.037 -0.303 0.000 0.725 156 A CB -0.351 18.065 19.000 -0.973 0.000 0.784 156 A HN 0.329 nan 8.150 nan 0.000 0.472 157 K N 0.604 120.991 120.400 -0.021 0.000 2.515 157 K HA -0.073 4.247 4.320 0.000 0.000 0.196 157 K C 0.154 176.793 176.600 0.065 0.000 1.038 157 K CA 0.220 56.518 56.287 0.018 0.000 0.967 157 K CB -0.109 32.393 32.500 0.004 0.000 0.780 157 K HN 0.449 nan 8.250 nan 0.000 0.483 158 D N 2.168 122.639 120.400 0.118 0.000 2.662 158 D HA -0.140 4.500 4.640 0.000 0.000 0.237 158 D C 0.994 177.339 176.300 0.074 0.000 1.154 158 D CA 0.507 54.565 54.000 0.098 0.000 0.861 158 D CB 0.732 41.619 40.800 0.146 0.000 1.146 158 D HN -0.121 nan 8.370 nan 0.000 0.518 159 K N 3.705 124.081 120.400 -0.040 0.000 2.218 159 K HA -0.160 4.161 4.320 0.000 0.000 0.205 159 K C 0.980 177.535 176.600 -0.075 0.000 1.046 159 K CA 0.721 56.967 56.287 -0.069 0.000 0.933 159 K CB 0.024 32.427 32.500 -0.161 0.000 0.728 159 K HN 0.521 nan 8.250 nan 0.000 0.454 160 N N -0.090 118.512 118.700 -0.163 0.000 2.550 160 N HA -0.102 4.638 4.740 0.000 0.000 0.186 160 N C 0.822 176.217 175.510 -0.192 0.000 1.110 160 N CA 0.436 53.274 53.050 -0.354 0.000 0.912 160 N CB -0.077 37.869 38.487 -0.902 0.000 0.968 160 N HN 0.070 nan 8.380 nan 0.000 0.448 161 F N 1.385 121.365 119.950 0.051 0.000 2.773 161 F HA 0.125 4.652 4.527 0.000 0.000 0.304 161 F C 0.322 176.167 175.800 0.075 0.000 1.129 161 F CA -0.855 57.235 58.000 0.149 0.000 1.378 161 F CB -0.267 38.825 39.000 0.153 0.000 1.095 161 F HN -0.230 nan 8.300 nan 0.000 0.565 162 D N 0.860 121.369 120.400 0.181 0.000 2.424 162 D HA 0.011 4.651 4.640 0.000 0.000 0.244 162 D C 0.754 177.115 176.300 0.102 0.000 1.134 162 D CA 0.561 54.624 54.000 0.105 0.000 0.881 162 D CB 0.194 41.015 40.800 0.035 0.000 1.191 162 D HN 0.077 nan 8.370 nan 0.000 0.445 163 N N 0.794 119.547 118.700 0.089 0.000 2.782 163 N HA -0.202 4.538 4.740 0.000 0.000 0.251 163 N C -0.660 174.917 175.510 0.113 0.000 1.101 163 N CA 0.646 53.742 53.050 0.077 0.000 0.764 163 N CB -1.305 37.211 38.487 0.050 0.000 1.122 163 N HN 0.478 nan 8.380 nan 0.000 0.561 164 I N 0.678 121.349 120.570 0.167 0.000 2.545 164 I HA 0.149 4.319 4.170 0.000 0.000 0.292 164 I C 0.225 176.449 176.117 0.179 0.000 1.040 164 I CA -0.745 60.689 61.300 0.224 0.000 1.068 164 I CB 1.904 40.142 38.000 0.398 0.000 1.251 164 I HN -0.252 nan 8.210 nan 0.000 0.424 165 Q N 5.577 125.471 119.800 0.156 0.000 2.452 165 Q HA 0.066 4.406 4.340 0.000 0.000 0.230 165 Q C 0.761 176.835 176.000 0.122 0.000 1.180 165 Q CA 0.015 55.874 55.803 0.094 0.000 0.914 165 Q CB 0.565 29.335 28.738 0.054 0.000 1.408 165 Q HN 0.615 nan 8.270 nan 0.000 0.520 166 K N 0.106 120.546 120.400 0.068 0.000 2.459 166 K HA 0.096 4.416 4.320 0.000 0.000 0.193 166 K C 1.480 178.141 176.600 0.102 0.000 1.030 166 K CA 0.725 57.044 56.287 0.054 0.000 1.026 166 K CB 0.137 32.329 32.500 -0.514 0.000 0.809 166 K HN 0.267 nan 8.250 nan 0.000 0.504 167 A N 3.386 126.219 122.820 0.021 0.000 1.903 167 A HA -0.245 4.075 4.320 0.000 0.000 0.219 167 A C 2.389 179.880 177.584 -0.155 0.000 1.191 167 A CA 2.281 54.305 52.037 -0.022 0.000 0.638 167 A CB -0.826 18.154 19.000 -0.033 0.000 0.823 167 A HN 0.653 nan 8.150 nan 0.000 0.451 168 M N -2.352 117.103 119.600 -0.242 0.000 2.346 168 M HA -0.146 4.335 4.480 0.000 0.000 0.263 168 M C 1.491 177.512 176.300 -0.464 0.000 1.064 168 M CA 1.812 56.888 55.300 -0.373 0.000 1.083 168 M CB -0.781 31.536 32.600 -0.471 0.000 1.399 168 M HN 0.382 nan 8.290 nan 0.000 0.435 169 Y N 1.463 121.686 120.300 -0.129 0.000 2.529 169 Y HA 0.081 4.631 4.550 0.000 0.000 0.290 169 Y C 2.491 177.942 175.900 -0.748 0.000 1.177 169 Y CA 0.507 58.502 58.100 -0.175 0.000 1.305 169 Y CB -0.216 38.371 38.460 0.212 0.000 1.047 169 Y HN 0.529 nan 8.280 nan 0.000 0.522 170 S N -1.191 113.948 115.700 -0.935 0.000 2.575 170 S HA 0.045 4.515 4.470 0.000 0.000 0.215 170 S C 0.402 174.745 174.600 -0.427 0.000 0.966 170 S CA -0.362 57.151 58.200 -1.145 0.000 0.911 170 S CB -0.149 62.504 63.200 -0.911 0.000 0.780 170 S HN 0.352 nan 8.310 nan 0.000 0.514 171 Q N 0.732 120.365 119.800 -0.277 0.000 2.294 171 Q HA 0.333 4.673 4.340 0.000 0.000 0.257 171 Q C 0.211 176.199 176.000 -0.021 0.000 0.955 171 Q CA -0.572 55.167 55.803 -0.106 0.000 0.936 171 Q CB 0.709 29.389 28.738 -0.097 0.000 1.188 171 Q HN 0.325 nan 8.270 nan 0.000 0.420 172 F N 3.282 123.179 119.950 -0.088 0.000 2.063 172 F HA -0.343 4.184 4.527 0.000 0.000 0.297 172 F C 1.403 177.190 175.800 -0.021 0.000 1.099 172 F CA 2.345 60.315 58.000 -0.049 0.000 1.220 172 F CB 0.259 39.238 39.000 -0.035 0.000 0.972 172 F HN 0.634 nan 8.300 nan 0.000 0.487 173 E N -0.161 120.029 120.200 -0.018 0.000 2.333 173 E HA -0.154 4.196 4.350 0.000 0.000 0.198 173 E C 1.286 177.830 176.600 -0.094 0.000 1.007 173 E CA 1.160 57.503 56.400 -0.095 0.000 0.845 173 E CB -0.358 29.354 29.700 0.021 0.000 0.766 173 E HN 0.442 nan 8.360 nan 0.000 0.507 174 N N -0.145 118.521 118.700 -0.057 0.000 2.230 174 N HA 0.029 4.769 4.740 0.000 0.000 0.202 174 N C -0.443 175.154 175.510 0.146 0.000 1.119 174 N CA 0.140 53.218 53.050 0.047 0.000 0.851 174 N CB 0.518 39.013 38.487 0.014 0.000 0.990 174 N HN -0.013 nan 8.380 nan 0.000 0.497 175 T N 2.075 116.613 114.554 -0.028 0.000 2.946 175 T HA 0.135 4.485 4.350 0.000 0.000 0.312 175 T C -0.035 174.712 174.700 0.079 0.000 1.066 175 T CA 0.534 62.607 62.100 -0.045 0.000 1.138 175 T CB -0.117 68.630 68.868 -0.203 0.000 1.014 175 T HN 0.266 nan 8.240 nan 0.000 0.544 176 F N 1.690 121.619 119.950 -0.035 0.000 2.641 176 F HA 0.754 5.281 4.527 0.000 0.000 0.308 176 F C -1.134 174.588 175.800 -0.130 0.000 1.105 176 F CA -1.744 56.199 58.000 -0.094 0.000 0.964 176 F CB 1.492 40.419 39.000 -0.122 0.000 1.294 176 F HN 0.661 nan 8.300 nan 0.000 0.442 177 M N 4.748 124.372 119.600 0.040 0.000 2.534 177 M HA 0.801 5.281 4.480 0.000 0.000 0.280 177 M C -1.950 174.254 176.300 -0.160 0.000 1.217 177 M CA -0.748 54.467 55.300 -0.142 0.000 0.893 177 M CB 3.011 35.480 32.600 -0.218 0.000 1.730 177 M HN 1.060 nan 8.290 nan 0.000 0.483 178 M N 0.445 119.886 119.600 -0.266 0.000 2.683 178 M HA 0.663 5.143 4.480 0.000 0.000 0.274 178 M C -2.260 173.793 176.300 -0.412 0.000 1.272 178 M CA -0.794 54.312 55.300 -0.323 0.000 0.833 178 M CB 2.281 34.844 32.600 -0.062 0.000 1.708 178 M HN 0.770 nan 8.290 nan 0.000 0.463 179 Y N 0.681 121.037 120.300 0.094 0.000 2.409 179 Y HA 0.721 5.271 4.550 0.000 0.000 0.339 179 Y C -0.885 175.086 175.900 0.118 0.000 1.033 179 Y CA -1.002 57.154 58.100 0.092 0.000 1.094 179 Y CB 2.109 40.605 38.460 0.061 0.000 1.210 179 Y HN 0.598 nan 8.280 nan 0.000 0.456 180 L N 6.724 128.125 121.223 0.298 0.000 2.417 180 L HA 0.542 4.882 4.340 0.000 0.000 0.259 180 L C -2.835 174.198 176.870 0.273 0.000 1.023 180 L CA -2.363 52.627 54.840 0.249 0.000 0.901 180 L CB 0.890 43.073 42.059 0.207 0.000 1.227 180 L HN 0.277 nan 8.230 nan 0.000 0.454 181 P HA 0.373 nan 4.420 nan 0.000 0.279 181 P C -1.349 176.161 177.300 0.349 0.000 1.239 181 P CA -0.331 62.918 63.100 0.248 0.000 0.789 181 P CB 1.000 32.813 31.700 0.189 0.000 0.933 182 R N 2.723 123.395 120.500 0.287 0.000 2.707 182 R HA 0.793 5.133 4.340 0.000 0.000 0.272 182 R C -0.754 175.694 176.300 0.247 0.000 1.011 182 R CA -1.019 55.262 56.100 0.302 0.000 0.893 182 R CB 1.222 31.682 30.300 0.266 0.000 1.233 182 R HN 0.453 nan 8.270 nan 0.000 0.464 183 L N -1.445 119.911 121.223 0.222 0.000 2.305 183 L HA 0.730 5.070 4.340 0.000 0.000 0.239 183 L C -0.423 176.513 176.870 0.110 0.000 1.146 183 L CA -1.353 53.613 54.840 0.210 0.000 1.038 183 L CB 0.810 43.013 42.059 0.240 0.000 1.591 183 L HN 0.773 nan 8.230 nan 0.000 0.438 184 C N 0.841 120.180 119.300 0.066 0.000 2.644 184 C HA 0.256 4.716 4.460 0.000 0.000 0.417 184 C C 1.586 176.502 174.990 -0.124 0.000 1.304 184 C CA -0.081 58.848 59.018 -0.149 0.000 2.035 184 C CB 0.130 27.639 27.740 -0.384 0.000 2.673 184 C HN 0.827 nan 8.230 nan 0.000 0.602 185 E N 1.712 121.754 120.200 -0.262 0.000 2.435 185 E HA -0.021 4.329 4.350 0.000 0.000 0.195 185 E C 0.620 177.179 176.600 -0.068 0.000 1.029 185 E CA 0.455 56.758 56.400 -0.163 0.000 0.865 185 E CB -0.303 29.171 29.700 -0.377 0.000 0.833 185 E HN 0.851 nan 8.360 nan 0.000 0.510 186 H N -0.462 118.537 119.070 -0.118 0.000 2.604 186 H HA -0.163 4.393 4.556 0.000 0.000 0.321 186 H C 0.234 175.495 175.328 -0.111 0.000 1.132 186 H CA 0.586 56.542 56.048 -0.153 0.000 1.129 186 H CB -2.517 27.064 29.762 -0.303 0.000 1.526 186 H HN 0.200 nan 8.280 nan 0.000 0.415 187 C N 0.477 119.768 119.300 -0.015 0.000 2.746 187 C HA -0.047 4.413 4.460 0.000 0.000 0.403 187 C C 2.677 177.666 174.990 -0.001 0.000 1.270 187 C CA -0.330 58.713 59.018 0.041 0.000 1.978 187 C CB 0.031 27.844 27.740 0.121 0.000 2.724 187 C HN 0.577 nan 8.230 nan 0.000 0.678 188 L N 1.034 122.240 121.223 -0.030 0.000 2.307 188 L HA 0.039 4.379 4.340 0.000 0.000 0.211 188 L C 1.142 177.995 176.870 -0.028 0.000 1.099 188 L CA 1.137 55.897 54.840 -0.133 0.000 0.816 188 L CB -0.386 41.526 42.059 -0.245 0.000 0.952 188 L HN 0.762 nan 8.230 nan 0.000 0.455 189 N N 0.347 119.069 118.700 0.037 0.000 2.723 189 N HA 0.164 4.904 4.740 0.000 0.000 0.290 189 N C -2.590 173.091 175.510 0.285 0.000 1.882 189 N CA -1.993 51.098 53.050 0.069 0.000 0.851 189 N CB 0.710 39.129 38.487 -0.114 0.000 1.234 189 N HN -0.113 nan 8.380 nan 0.000 0.491 190 P HA 0.044 nan 4.420 nan 0.000 0.264 190 P C 0.349 177.861 177.300 0.352 0.000 1.193 190 P CA 0.078 63.337 63.100 0.265 0.000 0.763 190 P CB 1.479 33.251 31.700 0.120 0.000 0.810 191 A N 3.768 126.740 122.820 0.252 0.000 2.016 191 A HA -0.133 4.188 4.320 0.000 0.000 0.217 191 A C 2.275 179.778 177.584 -0.135 0.000 1.162 191 A CA 1.379 53.335 52.037 -0.134 0.000 0.662 191 A CB -1.499 17.285 19.000 -0.359 0.000 0.812 191 A HN 0.745 nan 8.150 nan 0.000 0.450 192 C N -1.761 117.518 119.300 -0.035 0.000 2.429 192 C HA -0.043 4.417 4.460 0.000 0.000 0.277 192 C C 2.300 177.286 174.990 -0.005 0.000 1.262 192 C CA 0.890 59.886 59.018 -0.037 0.000 1.733 192 C CB -1.639 26.081 27.740 -0.033 0.000 2.010 192 C HN 0.285 nan 8.230 nan 0.000 0.483 193 V N 2.088 122.025 119.914 0.037 0.000 2.407 193 V HA -0.111 4.009 4.120 0.000 0.000 0.248 193 V C 3.118 179.258 176.094 0.077 0.000 1.055 193 V CA 2.296 64.639 62.300 0.072 0.000 1.049 193 V CB -1.290 30.598 31.823 0.109 0.000 0.662 193 V HN 0.731 nan 8.190 nan 0.000 0.455 194 A N 0.255 123.114 122.820 0.065 0.000 2.067 194 A HA -0.082 4.238 4.320 0.000 0.000 0.217 194 A C 2.195 179.745 177.584 -0.057 0.000 1.156 194 A CA 1.576 53.637 52.037 0.041 0.000 0.683 194 A CB -0.480 18.551 19.000 0.052 0.000 0.808 194 A HN 0.608 nan 8.150 nan 0.000 0.455 195 T N -4.339 110.159 114.554 -0.093 0.000 3.105 195 T HA 0.188 4.538 4.350 0.000 0.000 0.253 195 T C 0.371 175.061 174.700 -0.016 0.000 1.047 195 T CA 0.166 62.211 62.100 -0.091 0.000 0.944 195 T CB -1.082 67.702 68.868 -0.140 0.000 1.016 195 T HN 0.325 nan 8.240 nan 0.000 0.544 196 C N 3.377 122.694 119.300 0.029 0.000 2.246 196 C HA 0.538 4.998 4.460 0.000 0.000 0.329 196 C C -1.064 173.992 174.990 0.109 0.000 1.221 196 C CA -1.930 57.144 59.018 0.094 0.000 1.697 196 C CB 0.491 28.294 27.740 0.106 0.000 2.312 196 C HN 0.289 nan 8.230 nan 0.000 0.509 197 P HA -0.126 nan 4.420 nan 0.000 0.218 197 P C 1.496 178.887 177.300 0.151 0.000 1.148 197 P CA 1.717 64.845 63.100 0.046 0.000 0.822 197 P CB 0.105 31.693 31.700 -0.187 0.000 0.784 198 S N -2.147 113.746 115.700 0.321 0.000 2.558 198 S HA 0.253 4.723 4.470 0.000 0.000 0.217 198 S C 1.570 176.268 174.600 0.165 0.000 0.975 198 S CA 0.366 58.737 58.200 0.284 0.000 0.912 198 S CB -1.124 62.275 63.200 0.332 0.000 0.776 198 S HN 0.268 nan 8.310 nan 0.000 0.526 199 G N 0.883 109.768 108.800 0.142 0.000 2.221 199 G HA2 -0.176 3.784 3.960 0.000 0.000 0.265 199 G HA3 -0.176 3.784 3.960 0.000 0.000 0.265 199 G C 0.732 175.707 174.900 0.125 0.000 1.041 199 G CA 0.147 45.316 45.100 0.116 0.000 0.807 199 G HN 1.185 nan 8.290 nan 0.000 0.502 200 A N -0.985 121.914 122.820 0.132 0.000 2.123 200 A HA 0.578 4.898 4.320 0.000 0.000 0.214 200 A C 1.213 178.912 177.584 0.193 0.000 1.152 200 A CA 0.777 52.896 52.037 0.137 0.000 0.728 200 A CB 0.116 19.172 19.000 0.093 0.000 0.814 200 A HN 0.733 nan 8.150 nan 0.000 0.464 201 I N 0.370 121.033 120.570 0.155 0.000 2.385 201 I HA 0.476 4.646 4.170 0.000 0.000 0.294 201 I C -0.359 175.873 176.117 0.191 0.000 0.988 201 I CA -0.791 60.571 61.300 0.104 0.000 1.265 201 I CB 0.948 38.968 38.000 0.034 0.000 1.388 201 I HN 0.460 nan 8.210 nan 0.000 0.480 202 Y N 3.047 123.353 120.300 0.010 0.000 2.638 202 Y HA 0.586 5.136 4.550 0.000 0.000 0.335 202 Y C -1.219 174.688 175.900 0.012 0.000 1.155 202 Y CA -1.472 56.637 58.100 0.016 0.000 1.046 202 Y CB 1.222 39.687 38.460 0.008 0.000 1.303 202 Y HN 0.358 nan 8.280 nan 0.000 0.460 203 K N 2.133 122.627 120.400 0.157 0.000 2.235 203 K HA 0.489 4.809 4.320 0.000 0.000 0.266 203 K C -0.920 175.790 176.600 0.183 0.000 0.980 203 K CA -0.778 55.553 56.287 0.075 0.000 0.849 203 K CB 0.951 33.507 32.500 0.093 0.000 1.098 203 K HN 0.841 nan 8.250 nan 0.000 0.445 204 R N 2.660 123.220 120.500 0.100 0.000 2.442 204 R HA -0.031 4.309 4.340 0.000 0.000 0.291 204 R C 1.045 177.406 176.300 0.101 0.000 1.069 204 R CA 0.048 56.231 56.100 0.139 0.000 1.022 204 R CB 0.721 31.048 30.300 0.045 0.000 0.976 204 R HN 0.765 nan 8.270 nan 0.000 0.443 205 E N 3.028 123.285 120.200 0.094 0.000 2.051 205 E HA -0.245 4.105 4.350 0.000 0.000 0.192 205 E C 1.330 177.956 176.600 0.043 0.000 0.991 205 E CA 1.437 57.877 56.400 0.067 0.000 0.799 205 E CB 0.272 29.996 29.700 0.040 0.000 0.748 205 E HN 0.667 nan 8.360 nan 0.000 0.449 206 E N 0.804 121.026 120.200 0.037 0.000 2.268 206 E HA -0.187 4.163 4.350 0.000 0.000 0.195 206 E C 0.543 177.163 176.600 0.034 0.000 0.995 206 E CA 1.614 58.032 56.400 0.030 0.000 0.836 206 E CB 0.015 29.739 29.700 0.040 0.000 0.763 206 E HN 0.454 nan 8.360 nan 0.000 0.491 207 D N -1.993 118.428 120.400 0.035 0.000 2.530 207 D HA 0.187 4.827 4.640 0.000 0.000 0.253 207 D C 1.133 177.429 176.300 -0.007 0.000 1.338 207 D CA 0.215 54.227 54.000 0.021 0.000 0.806 207 D CB 0.009 40.824 40.800 0.025 0.000 1.160 207 D HN 0.190 nan 8.370 nan 0.000 0.514 208 G N 0.909 109.729 108.800 0.034 0.000 2.180 208 G HA2 -0.328 3.632 3.960 0.000 0.000 0.263 208 G HA3 -0.328 3.632 3.960 0.000 0.000 0.263 208 G C 0.182 175.038 174.900 -0.074 0.000 0.989 208 G CA 0.448 45.563 45.100 0.025 0.000 0.692 208 G HN 0.497 nan 8.290 nan 0.000 0.526 209 I N 0.530 121.029 120.570 -0.119 0.000 2.529 209 I HA 0.269 4.439 4.170 0.000 0.000 0.284 209 I C 0.762 176.849 176.117 -0.051 0.000 1.082 209 I CA -0.516 60.684 61.300 -0.166 0.000 1.406 209 I CB 1.351 39.245 38.000 -0.177 0.000 1.405 209 I HN -0.124 nan 8.210 nan 0.000 0.548 210 V N 7.952 127.957 119.914 0.152 0.000 2.383 210 V HA 0.402 4.522 4.120 0.000 0.000 0.275 210 V C 0.130 176.112 176.094 -0.186 0.000 1.036 210 V CA -0.364 61.895 62.300 -0.069 0.000 0.889 210 V CB 1.037 32.817 31.823 -0.072 0.000 0.985 210 V HN 0.461 nan 8.190 nan 0.000 0.459 211 L N 5.378 126.324 121.223 -0.463 0.000 2.354 211 L HA 0.642 4.982 4.340 0.000 0.000 0.264 211 L C -0.655 175.982 176.870 -0.389 0.000 1.008 211 L CA -0.733 53.840 54.840 -0.445 0.000 0.819 211 L CB 2.663 44.393 42.059 -0.548 0.000 1.339 211 L HN 0.427 nan 8.230 nan 0.000 0.420 212 I N 1.491 121.950 120.570 -0.185 0.000 2.306 212 I HA 0.111 4.281 4.170 0.000 0.000 0.288 212 I C -0.189 175.932 176.117 0.007 0.000 1.036 212 I CA -0.395 60.868 61.300 -0.063 0.000 1.221 212 I CB 1.094 39.070 38.000 -0.039 0.000 1.385 212 I HN 0.526 nan 8.210 nan 0.000 0.472 213 D N 6.743 127.210 120.400 0.112 0.000 2.389 213 D HA -0.057 4.583 4.640 0.000 0.000 0.263 213 D C 1.028 177.371 176.300 0.072 0.000 1.255 213 D CA 0.304 54.398 54.000 0.157 0.000 0.914 213 D CB 1.040 41.974 40.800 0.224 0.000 1.116 213 D HN 0.407 nan 8.370 nan 0.000 0.502 214 Q N 2.786 122.617 119.800 0.052 0.000 2.437 214 Q HA -0.099 4.241 4.340 0.000 0.000 0.210 214 Q C 0.717 176.723 176.000 0.009 0.000 0.972 214 Q CA 0.810 56.625 55.803 0.021 0.000 0.903 214 Q CB 0.224 28.973 28.738 0.019 0.000 0.967 214 Q HN 0.572 nan 8.270 nan 0.000 0.486 215 D N 0.125 120.539 120.400 0.023 0.000 2.146 215 D HA -0.051 4.589 4.640 0.000 0.000 0.209 215 D C 1.560 177.861 176.300 0.001 0.000 0.973 215 D CA 0.767 54.774 54.000 0.010 0.000 0.860 215 D CB 0.251 41.062 40.800 0.019 0.000 1.015 215 D HN -0.042 nan 8.370 nan 0.000 0.465 216 K N 0.337 120.746 120.400 0.016 0.000 2.288 216 K HA 0.007 4.327 4.320 0.000 0.000 0.201 216 K C 0.749 177.346 176.600 -0.005 0.000 1.048 216 K CA -0.081 56.214 56.287 0.014 0.000 0.956 216 K CB -0.814 31.708 32.500 0.037 0.000 0.746 216 K HN 0.205 nan 8.250 nan 0.000 0.461 217 C N 2.397 121.690 119.300 -0.012 0.000 2.657 217 C HA 0.124 4.584 4.460 0.000 0.000 0.420 217 C C 1.367 176.266 174.990 -0.151 0.000 1.323 217 C CA -0.317 58.672 59.018 -0.048 0.000 1.894 217 C CB -0.094 27.634 27.740 -0.021 0.000 2.681 217 C HN 0.331 nan 8.230 nan 0.000 0.613 218 R N 2.921 123.228 120.500 -0.322 0.000 2.437 218 R HA 0.213 4.553 4.340 0.000 0.000 0.257 218 R C 1.448 177.332 176.300 -0.693 0.000 0.927 218 R CA 0.759 56.487 56.100 -0.621 0.000 1.078 218 R CB -0.094 29.568 30.300 -1.063 0.000 1.161 218 R HN 1.288 nan 8.270 nan 0.000 0.529 219 G N 1.053 109.651 108.800 -0.337 0.000 2.225 219 G HA2 -0.247 3.713 3.960 0.000 0.000 0.264 219 G HA3 -0.247 3.713 3.960 0.000 0.000 0.264 219 G C 0.438 175.333 174.900 -0.008 0.000 1.060 219 G CA 0.317 45.394 45.100 -0.039 0.000 0.833 219 G HN 0.521 nan 8.290 nan 0.000 0.498 220 W N -0.092 121.260 121.300 0.086 0.000 2.699 220 W HA 0.149 4.809 4.660 0.000 0.000 0.249 220 W C 1.845 178.355 176.519 -0.015 0.000 1.280 220 W CA -0.194 57.164 57.345 0.021 0.000 1.345 220 W CB 0.126 29.586 29.460 0.001 0.000 1.128 220 W HN 0.688 nan 8.180 nan 0.000 0.642 221 R N -0.672 119.946 120.500 0.196 0.000 3.387 221 R HA -0.278 4.062 4.340 0.000 0.000 0.254 221 R C 0.311 176.644 176.300 0.055 0.000 1.006 221 R CA 1.408 57.549 56.100 0.068 0.000 0.677 221 R CB -2.557 27.621 30.300 -0.203 0.000 1.063 221 R HN 0.176 nan 8.270 nan 0.000 0.453 222 M N -0.825 118.831 119.600 0.093 0.000 2.615 222 M HA 0.105 4.585 4.480 0.000 0.000 0.262 222 M C 2.341 178.655 176.300 0.024 0.000 1.198 222 M CA 1.023 56.350 55.300 0.044 0.000 1.165 222 M CB -0.885 31.733 32.600 0.030 0.000 1.310 222 M HN 0.604 nan 8.290 nan 0.000 0.494 223 C N 0.457 119.782 119.300 0.042 0.000 2.413 223 C HA -0.109 4.351 4.460 0.000 0.000 0.277 223 C C 2.483 177.468 174.990 -0.010 0.000 1.265 223 C CA 0.188 59.212 59.018 0.010 0.000 1.752 223 C CB -1.657 26.102 27.740 0.032 0.000 1.998 223 C HN 0.361 nan 8.230 nan 0.000 0.489 224 I N 2.165 122.746 120.570 0.018 0.000 2.208 224 I HA -0.160 4.010 4.170 0.000 0.000 0.245 224 I C 2.869 178.972 176.117 -0.023 0.000 1.097 224 I CA 2.156 63.459 61.300 0.004 0.000 1.363 224 I CB -1.151 36.886 38.000 0.061 0.000 1.051 224 I HN 0.354 nan 8.210 nan 0.000 0.413 225 T N 0.015 114.569 114.554 0.001 0.000 2.812 225 T HA -0.056 4.294 4.350 0.000 0.000 0.264 225 T C 2.025 176.682 174.700 -0.071 0.000 1.042 225 T CA 1.337 63.439 62.100 0.003 0.000 1.140 225 T CB -0.780 68.128 68.868 0.066 0.000 0.870 225 T HN 0.539 nan 8.240 nan 0.000 0.445 226 G N 0.436 109.183 108.800 -0.088 0.000 2.440 226 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 226 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 226 G C 1.013 175.814 174.900 -0.166 0.000 1.154 226 G CA 0.698 45.704 45.100 -0.157 0.000 0.767 226 G HN 0.600 nan 8.290 nan 0.000 0.552 227 C N 3.358 122.591 119.300 -0.110 0.000 2.657 227 C HA 0.343 4.803 4.460 0.000 0.000 0.404 227 C C 0.106 175.021 174.990 -0.126 0.000 1.369 227 C CA -1.290 57.686 59.018 -0.071 0.000 1.665 227 C CB 0.883 28.594 27.740 -0.048 0.000 2.453 227 C HN 0.332 nan 8.230 nan 0.000 0.599 228 P HA -0.070 nan 4.420 nan 0.000 0.229 228 P C 0.371 177.454 177.300 -0.361 0.000 1.160 228 P CA 1.458 64.244 63.100 -0.523 0.000 0.777 228 P CB -0.035 31.060 31.700 -1.008 0.000 0.814 229 Y N -0.278 120.032 120.300 0.017 0.000 2.457 229 Y HA 0.225 4.775 4.550 0.000 0.000 0.263 229 Y C 0.994 176.719 175.900 -0.292 0.000 1.164 229 Y CA -0.248 57.843 58.100 -0.015 0.000 1.274 229 Y CB -0.176 38.268 38.460 -0.026 0.000 1.097 229 Y HN -0.234 nan 8.280 nan 0.000 0.523 230 K N 0.780 121.120 120.400 -0.099 0.000 3.148 230 K HA -0.220 4.100 4.320 0.000 0.000 0.267 230 K C 0.179 176.576 176.600 -0.338 0.000 0.996 230 K CA 0.356 56.502 56.287 -0.234 0.000 0.737 230 K CB -1.007 31.324 32.500 -0.282 0.000 1.308 230 K HN 0.299 nan 8.250 nan 0.000 0.470 231 K N -0.097 120.147 120.400 -0.260 0.000 2.372 231 K HA 0.288 4.608 4.320 0.000 0.000 0.200 231 K C 0.739 177.103 176.600 -0.394 0.000 1.022 231 K CA 0.009 56.128 56.287 -0.280 0.000 1.125 231 K CB 0.476 32.921 32.500 -0.092 0.000 0.855 231 K HN 0.327 nan 8.250 nan 0.000 0.524 232 I N 1.347 121.661 120.570 -0.427 0.000 2.354 232 I HA 0.210 4.380 4.170 0.000 0.000 0.292 232 I C -0.814 175.107 176.117 -0.328 0.000 0.989 232 I CA -0.967 60.179 61.300 -0.257 0.000 1.188 232 I CB 0.912 38.845 38.000 -0.112 0.000 1.342 232 I HN -0.083 nan 8.210 nan 0.000 0.457 233 Y N 5.492 125.866 120.300 0.122 0.000 2.364 233 Y HA 0.346 4.896 4.550 0.000 0.000 0.340 233 Y C -0.131 175.898 175.900 0.215 0.000 0.975 233 Y CA -0.812 57.377 58.100 0.148 0.000 1.089 233 Y CB 1.408 39.871 38.460 0.005 0.000 1.192 233 Y HN 0.366 nan 8.280 nan 0.000 0.454 234 F N 4.325 124.449 119.950 0.290 0.000 2.495 234 F HA 0.179 4.706 4.527 0.000 0.000 0.365 234 F C 0.333 176.306 175.800 0.287 0.000 1.090 234 F CA -0.558 57.586 58.000 0.240 0.000 1.235 234 F CB 0.479 39.613 39.000 0.223 0.000 1.119 234 F HN 0.489 nan 8.300 nan 0.000 0.562 235 N N 7.892 126.308 118.700 -0.474 0.000 2.469 235 N HA -0.021 4.719 4.740 0.000 0.000 0.239 235 N C 1.063 176.161 175.510 -0.687 0.000 1.053 235 N CA -0.465 52.326 53.050 -0.431 0.000 0.937 235 N CB 0.176 38.431 38.487 -0.387 0.000 1.163 235 N HN 0.854 nan 8.380 nan 0.000 0.509 236 W N 3.741 124.899 121.300 -0.237 0.000 2.424 236 W HA -0.092 4.568 4.660 0.000 0.000 0.264 236 W C 0.962 177.430 176.519 -0.085 0.000 1.229 236 W CA 0.150 57.448 57.345 -0.079 0.000 1.208 236 W CB -0.197 29.315 29.460 0.087 0.000 1.127 236 W HN 0.469 nan 8.180 nan 0.000 0.588 237 K N 1.694 121.804 120.400 -0.482 0.000 2.141 237 K HA -0.103 4.217 4.320 0.000 0.000 0.202 237 K C 2.509 178.969 176.600 -0.234 0.000 1.045 237 K CA 1.646 57.699 56.287 -0.389 0.000 0.971 237 K CB -0.359 31.679 32.500 -0.770 0.000 0.795 237 K HN 0.017 nan 8.250 nan 0.000 0.459 238 S N -0.815 114.700 115.700 -0.309 0.000 2.489 238 S HA 0.095 4.565 4.470 0.000 0.000 0.228 238 S C 1.424 175.910 174.600 -0.191 0.000 0.995 238 S CA 0.699 58.768 58.200 -0.218 0.000 0.934 238 S CB 0.067 63.136 63.200 -0.219 0.000 0.771 238 S HN 0.578 nan 8.310 nan 0.000 0.522 239 G N 0.898 109.520 108.800 -0.295 0.000 2.162 239 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 239 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 239 G C -0.040 174.755 174.900 -0.175 0.000 0.976 239 G CA 0.574 45.576 45.100 -0.164 0.000 0.655 239 G HN 0.623 nan 8.290 nan 0.000 0.533 240 K N -0.020 120.185 120.400 -0.325 0.000 2.295 240 K HA 0.667 4.987 4.320 0.000 0.000 0.239 240 K C -0.241 176.252 176.600 -0.178 0.000 0.991 240 K CA -0.624 55.577 56.287 -0.142 0.000 0.845 240 K CB 1.744 34.184 32.500 -0.100 0.000 1.197 240 K HN 0.077 nan 8.250 nan 0.000 0.441 241 S N 1.013 116.734 115.700 0.035 0.000 2.616 241 S HA 0.281 4.751 4.470 0.000 0.000 0.277 241 S C -0.703 173.925 174.600 0.047 0.000 1.234 241 S CA -0.679 57.582 58.200 0.102 0.000 1.028 241 S CB 0.966 64.278 63.200 0.187 0.000 0.988 241 S HN 0.400 nan 8.310 nan 0.000 0.522 242 E N 0.849 121.103 120.200 0.090 0.000 2.393 242 E HA 0.559 4.909 4.350 0.000 0.000 0.273 242 E C -1.077 175.527 176.600 0.005 0.000 0.918 242 E CA -0.936 55.512 56.400 0.079 0.000 0.773 242 E CB 2.184 32.008 29.700 0.206 0.000 1.275 242 E HN 0.632 nan 8.360 nan 0.000 0.451 243 K N -0.866 119.307 120.400 -0.378 0.000 2.548 243 K HA 0.446 4.766 4.320 0.000 0.000 0.282 243 K C -0.611 175.124 176.600 -1.442 0.000 1.006 243 K CA -0.934 54.885 56.287 -0.781 0.000 0.892 243 K CB 1.219 33.498 32.500 -0.369 0.000 1.499 243 K HN 0.609 nan 8.250 nan 0.000 0.433 244 C N 2.714 121.283 119.300 -1.218 0.000 2.538 244 C HA 0.140 4.600 4.460 0.000 0.000 0.408 244 C C 1.486 176.314 174.990 -0.270 0.000 1.421 244 C CA -0.448 58.180 59.018 -0.651 0.000 1.642 244 C CB -1.185 26.508 27.740 -0.080 0.000 2.553 244 C HN 0.753 nan 8.230 nan 0.000 0.604 245 I N 3.994 124.422 120.570 -0.236 0.000 3.889 245 I HA 0.333 4.503 4.170 0.000 0.000 0.332 245 I C 0.652 176.818 176.117 0.082 0.000 1.493 245 I CA -0.869 60.402 61.300 -0.047 0.000 1.158 245 I CB -1.951 35.974 38.000 -0.124 0.000 1.117 245 I HN 0.802 nan 8.210 nan 0.000 0.411 246 F N 1.941 121.818 119.950 -0.121 0.000 3.097 246 F HA -0.343 4.184 4.527 0.000 0.000 0.278 246 F C 1.196 176.915 175.800 -0.135 0.000 0.917 246 F CA 0.529 58.411 58.000 -0.196 0.000 0.962 246 F CB -1.871 36.808 39.000 -0.536 0.000 0.964 246 F HN 0.502 nan 8.300 nan 0.000 0.668 247 C N -0.316 118.859 119.300 -0.207 0.000 4.114 247 C HA -0.311 4.149 4.460 0.000 0.000 0.300 247 C C 2.079 177.003 174.990 -0.109 0.000 1.423 247 C CA 0.965 59.875 59.018 -0.179 0.000 2.034 247 C CB -3.108 24.591 27.740 -0.069 0.000 1.299 247 C HN 0.844 nan 8.230 nan 0.000 0.727 248 Y N -0.068 120.186 120.300 -0.077 0.000 2.241 248 Y HA -0.101 4.449 4.550 0.000 0.000 0.286 248 Y C -0.329 175.579 175.900 0.013 0.000 1.166 248 Y CA 1.788 59.880 58.100 -0.014 0.000 1.203 248 Y CB -1.900 36.545 38.460 -0.024 0.000 0.977 248 Y HN 0.356 nan 8.280 nan 0.000 0.529 249 P HA -0.125 nan 4.420 nan 0.000 0.218 249 P C 1.086 178.387 177.300 0.001 0.000 1.148 249 P CA 2.123 65.162 63.100 -0.101 0.000 0.822 249 P CB 0.016 31.650 31.700 -0.110 0.000 0.784 250 R N -1.495 119.004 120.500 -0.001 0.000 2.090 250 R HA 0.082 4.422 4.340 0.000 0.000 0.219 250 R C 2.057 178.355 176.300 -0.005 0.000 1.100 250 R CA 0.689 56.783 56.100 -0.010 0.000 0.991 250 R CB -0.968 29.311 30.300 -0.035 0.000 0.893 250 R HN 0.127 nan 8.270 nan 0.000 0.443 251 I N 2.126 122.702 120.570 0.010 0.000 2.264 251 I HA -0.249 3.921 4.170 0.000 0.000 0.248 251 I C 2.007 178.155 176.117 0.052 0.000 1.111 251 I CA 1.510 62.833 61.300 0.038 0.000 1.382 251 I CB -0.441 37.625 38.000 0.109 0.000 1.060 251 I HN 0.162 nan 8.210 nan 0.000 0.418 252 E N -0.053 120.194 120.200 0.078 0.000 2.171 252 E HA -0.204 4.146 4.350 0.000 0.000 0.197 252 E C 1.906 178.514 176.600 0.013 0.000 0.997 252 E CA 1.270 57.711 56.400 0.067 0.000 0.810 252 E CB -0.189 29.577 29.700 0.110 0.000 0.738 252 E HN 0.554 nan 8.360 nan 0.000 0.467 253 A N -0.712 122.110 122.820 0.003 0.000 2.348 253 A HA 0.407 4.727 4.320 0.000 0.000 0.224 253 A C 1.408 178.977 177.584 -0.026 0.000 1.227 253 A CA 0.584 52.607 52.037 -0.022 0.000 0.885 253 A CB 0.367 19.358 19.000 -0.014 0.000 0.933 253 A HN 0.283 nan 8.150 nan 0.000 0.506 254 G N -1.240 107.552 108.800 -0.014 0.000 2.144 254 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 254 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 254 G C -0.016 174.883 174.900 -0.002 0.000 0.988 254 G CA 0.210 45.307 45.100 -0.004 0.000 0.659 254 G HN 0.486 nan 8.290 nan 0.000 0.522 255 Q N 0.380 120.167 119.800 -0.022 0.000 2.205 255 Q HA 0.634 4.974 4.340 0.000 0.000 0.249 255 Q C -2.161 173.758 176.000 -0.133 0.000 0.948 255 Q CA -1.699 54.072 55.803 -0.053 0.000 0.895 255 Q CB 1.260 29.968 28.738 -0.050 0.000 1.249 255 Q HN 0.249 nan 8.270 nan 0.000 0.458 256 P HA 0.099 nan 4.420 nan 0.000 0.274 256 P C -0.740 176.338 177.300 -0.370 0.000 1.246 256 P CA -0.428 62.389 63.100 -0.472 0.000 0.795 256 P CB 0.403 31.470 31.700 -1.055 0.000 1.006 257 T N -2.410 111.892 114.554 -0.421 0.000 2.813 257 T HA 0.080 4.430 4.350 0.000 0.000 0.297 257 T C 1.345 175.904 174.700 -0.235 0.000 1.036 257 T CA -0.471 61.422 62.100 -0.346 0.000 1.044 257 T CB -0.138 68.425 68.868 -0.508 0.000 0.993 257 T HN 0.030 nan 8.240 nan 0.000 0.535 258 V N 1.036 120.891 119.914 -0.099 0.000 2.295 258 V HA -0.214 3.906 4.120 0.000 0.000 0.246 258 V C 3.145 179.201 176.094 -0.063 0.000 1.049 258 V CA 2.228 64.492 62.300 -0.060 0.000 1.024 258 V CB -1.297 30.534 31.823 0.013 0.000 0.648 258 V HN 1.199 nan 8.190 nan 0.000 0.447 259 C N -1.162 118.117 119.300 -0.036 0.000 2.419 259 C HA -0.045 4.415 4.460 0.000 0.000 0.283 259 C C 2.809 177.778 174.990 -0.036 0.000 1.373 259 C CA 0.557 59.570 59.018 -0.008 0.000 1.781 259 C CB -1.396 26.368 27.740 0.039 0.000 1.886 259 C HN 0.474 nan 8.230 nan 0.000 0.520 260 S N 0.852 116.476 115.700 -0.126 0.000 2.371 260 S HA -0.107 4.363 4.470 0.000 0.000 0.221 260 S C 1.934 176.454 174.600 -0.133 0.000 1.036 260 S CA 1.337 59.462 58.200 -0.126 0.000 0.965 260 S CB -0.423 62.596 63.200 -0.302 0.000 0.845 260 S HN 0.809 nan 8.310 nan 0.000 0.475 261 E N 0.848 120.856 120.200 -0.320 0.000 2.208 261 E HA -0.110 4.240 4.350 0.000 0.000 0.193 261 E C 1.530 178.145 176.600 0.024 0.000 0.988 261 E CA 1.402 57.697 56.400 -0.174 0.000 0.828 261 E CB 0.035 29.614 29.700 -0.201 0.000 0.763 261 E HN 0.619 nan 8.360 nan 0.000 0.478 262 T N -1.934 112.616 114.554 -0.006 0.000 3.107 262 T HA 0.056 4.406 4.350 0.000 0.000 0.249 262 T C 0.811 175.535 174.700 0.040 0.000 1.096 262 T CA -0.249 61.863 62.100 0.019 0.000 1.012 262 T CB -0.480 68.387 68.868 -0.000 0.000 0.977 262 T HN 0.138 nan 8.240 nan 0.000 0.527 263 C N 3.041 122.376 119.300 0.058 0.000 2.595 263 C HA 0.348 4.808 4.460 0.000 0.000 0.374 263 C C 2.090 177.112 174.990 0.053 0.000 1.250 263 C CA -0.619 58.433 59.018 0.056 0.000 1.595 263 C CB -1.740 26.041 27.740 0.067 0.000 2.257 263 C HN 0.499 nan 8.230 nan 0.000 0.568 264 V N 6.242 126.179 119.914 0.038 0.000 2.392 264 V HA -0.097 4.024 4.120 0.000 0.000 0.249 264 V C 2.505 178.616 176.094 0.029 0.000 1.059 264 V CA 2.474 64.793 62.300 0.032 0.000 1.051 264 V CB -1.082 30.754 31.823 0.022 0.000 0.658 264 V HN 1.031 nan 8.190 nan 0.000 0.455 265 G N -0.781 108.037 108.800 0.030 0.000 2.598 265 G HA2 -0.130 3.830 3.960 0.000 0.000 0.215 265 G HA3 -0.130 3.830 3.960 0.000 0.000 0.215 265 G C 0.868 175.786 174.900 0.031 0.000 1.131 265 G CA 0.134 45.255 45.100 0.035 0.000 0.785 265 G HN 0.554 nan 8.290 nan 0.000 0.539 266 R N -0.776 119.732 120.500 0.014 0.000 3.336 266 R HA -0.193 4.147 4.340 0.000 0.000 0.260 266 R C 1.234 177.501 176.300 -0.056 0.000 1.032 266 R CA 0.841 56.915 56.100 -0.044 0.000 0.693 266 R CB -2.432 27.840 30.300 -0.047 0.000 1.134 266 R HN 0.676 nan 8.270 nan 0.000 0.433 267 I N -2.780 117.792 120.570 0.003 0.000 3.854 267 I HA 0.109 4.279 4.170 0.000 0.000 0.312 267 I C 0.393 176.573 176.117 0.105 0.000 1.273 267 I CA 0.015 61.377 61.300 0.102 0.000 1.298 267 I CB 0.280 38.363 38.000 0.138 0.000 1.071 267 I HN 0.048 nan 8.210 nan 0.000 0.428 268 R N 1.371 121.853 120.500 -0.030 0.000 2.297 268 R HA 0.476 4.816 4.340 0.000 0.000 0.308 268 R C -1.681 174.505 176.300 -0.190 0.000 1.029 268 R CA -0.412 55.706 56.100 0.030 0.000 0.929 268 R CB 0.918 31.279 30.300 0.102 0.000 1.046 268 R HN 0.160 nan 8.270 nan 0.000 0.461 269 Y N 2.294 122.648 120.300 0.091 0.000 2.393 269 Y HA 0.420 4.970 4.550 0.000 0.000 0.341 269 Y C -0.027 175.955 175.900 0.137 0.000 0.988 269 Y CA -0.883 57.260 58.100 0.072 0.000 1.078 269 Y CB 1.824 40.312 38.460 0.047 0.000 1.203 269 Y HN 0.253 nan 8.280 nan 0.000 0.453 270 L N 2.969 124.369 121.223 0.295 0.000 2.356 270 L HA 0.901 5.241 4.340 0.000 0.000 0.277 270 L C -0.013 176.963 176.870 0.176 0.000 0.996 270 L CA -0.599 54.384 54.840 0.238 0.000 0.822 270 L CB 1.979 44.176 42.059 0.230 0.000 1.256 270 L HN 0.849 nan 8.230 nan 0.000 0.413 271 G N 1.908 110.773 108.800 0.108 0.000 2.720 271 G HA2 0.506 4.466 3.960 0.000 0.000 0.295 271 G HA3 0.506 4.466 3.960 0.000 0.000 0.295 271 G C -1.357 173.537 174.900 -0.010 0.000 1.437 271 G CA -0.547 44.584 45.100 0.052 0.000 0.886 271 G HN 0.209 nan 8.290 nan 0.000 0.509 272 V N 1.208 121.108 119.914 -0.023 0.000 2.715 272 V HA 0.370 4.490 4.120 0.000 0.000 0.299 272 V C 0.268 176.292 176.094 -0.117 0.000 1.054 272 V CA 0.079 62.346 62.300 -0.055 0.000 1.077 272 V CB 1.071 32.869 31.823 -0.041 0.000 0.972 272 V HN 0.534 nan 8.190 nan 0.000 0.484 273 L N 5.505 126.641 121.223 -0.144 0.000 2.409 273 L HA 0.532 4.872 4.340 0.000 0.000 0.272 273 L C -0.741 176.083 176.870 -0.078 0.000 0.980 273 L CA -0.460 54.244 54.840 -0.227 0.000 0.826 273 L CB 1.916 43.654 42.059 -0.534 0.000 1.268 273 L HN 0.440 nan 8.230 nan 0.000 0.407 274 L N 4.135 125.327 121.223 -0.052 0.000 2.289 274 L HA 0.479 4.819 4.340 0.000 0.000 0.285 274 L C -0.837 176.114 176.870 0.135 0.000 1.049 274 L CA -0.669 54.163 54.840 -0.013 0.000 0.804 274 L CB 0.969 42.988 42.059 -0.067 0.000 1.195 274 L HN 0.479 nan 8.230 nan 0.000 0.428 275 Y N -0.252 120.081 120.300 0.055 0.000 2.576 275 Y HA 0.509 5.059 4.550 0.000 0.000 0.346 275 Y C -0.884 175.059 175.900 0.071 0.000 1.018 275 Y CA -1.638 56.540 58.100 0.130 0.000 1.050 275 Y CB 1.238 39.818 38.460 0.199 0.000 1.280 275 Y HN 0.411 nan 8.280 nan 0.000 0.474 276 D N 2.061 122.586 120.400 0.209 0.000 2.411 276 D HA 0.350 4.990 4.640 0.000 0.000 0.225 276 D C 0.836 177.250 176.300 0.190 0.000 1.156 276 D CA 0.199 54.253 54.000 0.089 0.000 0.874 276 D CB 1.440 42.281 40.800 0.067 0.000 1.034 276 D HN 0.861 nan 8.370 nan 0.000 0.502 277 A N 3.883 126.782 122.820 0.131 0.000 2.024 277 A HA -0.181 4.139 4.320 0.000 0.000 0.220 277 A C 1.720 179.376 177.584 0.119 0.000 1.164 277 A CA 1.083 53.258 52.037 0.231 0.000 0.643 277 A CB -0.096 18.997 19.000 0.155 0.000 0.806 277 A HN 0.510 nan 8.150 nan 0.000 0.451 278 D N -0.433 120.004 120.400 0.062 0.000 2.310 278 D HA 0.074 4.714 4.640 0.000 0.000 0.212 278 D C 1.688 178.004 176.300 0.027 0.000 0.965 278 D CA 1.123 55.143 54.000 0.034 0.000 0.879 278 D CB -0.017 40.792 40.800 0.015 0.000 0.921 278 D HN 0.454 nan 8.370 nan 0.000 0.510 279 A N -0.000 122.844 122.820 0.041 0.000 2.348 279 A HA 0.077 4.397 4.320 0.000 0.000 0.224 279 A C 1.821 179.406 177.584 0.001 0.000 1.227 279 A CA -0.193 51.853 52.037 0.017 0.000 0.885 279 A CB 0.018 19.029 19.000 0.018 0.000 0.933 279 A HN 0.023 nan 8.150 nan 0.000 0.506 280 I N 0.554 121.134 120.570 0.017 0.000 2.118 280 I HA -0.222 3.948 4.170 0.000 0.000 0.241 280 I C 2.486 178.555 176.117 -0.081 0.000 1.070 280 I CA 1.689 62.976 61.300 -0.022 0.000 1.327 280 I CB -1.141 36.856 38.000 -0.004 0.000 1.034 280 I HN 0.434 nan 8.210 nan 0.000 0.405 281 E N 1.320 121.471 120.200 -0.082 0.000 2.047 281 E HA -0.235 4.115 4.350 0.000 0.000 0.191 281 E C 2.383 178.920 176.600 -0.105 0.000 0.987 281 E CA 1.122 57.447 56.400 -0.125 0.000 0.799 281 E CB -0.163 29.480 29.700 -0.095 0.000 0.752 281 E HN 0.371 nan 8.360 nan 0.000 0.449 282 R N 0.048 120.507 120.500 -0.068 0.000 2.096 282 R HA -0.164 4.176 4.340 0.000 0.000 0.240 282 R C 2.291 178.553 176.300 -0.065 0.000 1.139 282 R CA 1.707 57.773 56.100 -0.056 0.000 0.952 282 R CB -0.293 29.983 30.300 -0.039 0.000 0.854 282 R HN 0.171 nan 8.270 nan 0.000 0.436 283 A N 0.438 123.217 122.820 -0.069 0.000 1.873 283 A HA -0.028 4.292 4.320 0.000 0.000 0.215 283 A C 2.291 179.826 177.584 -0.082 0.000 1.186 283 A CA 1.494 53.486 52.037 -0.074 0.000 0.616 283 A CB -0.686 18.267 19.000 -0.079 0.000 0.823 283 A HN 0.525 nan 8.150 nan 0.000 0.442 284 A N 0.101 122.854 122.820 -0.113 0.000 2.121 284 A HA 0.029 4.349 4.320 0.000 0.000 0.218 284 A C 2.096 179.600 177.584 -0.134 0.000 1.154 284 A CA 1.822 53.773 52.037 -0.143 0.000 0.679 284 A CB -0.611 18.233 19.000 -0.260 0.000 0.795 284 A HN 0.993 nan 8.150 nan 0.000 0.458 285 S N -1.600 114.031 115.700 -0.115 0.000 2.572 285 S HA 0.165 4.635 4.470 0.000 0.000 0.228 285 S C 0.636 175.208 174.600 -0.047 0.000 0.963 285 S CA 0.358 58.509 58.200 -0.082 0.000 0.939 285 S CB -0.792 62.357 63.200 -0.085 0.000 0.804 285 S HN 0.323 nan 8.310 nan 0.000 0.480 286 T N 1.853 116.381 114.554 -0.044 0.000 2.937 286 T HA 0.047 4.397 4.350 0.000 0.000 0.316 286 T C 1.108 175.797 174.700 -0.018 0.000 1.079 286 T CA 0.251 62.333 62.100 -0.031 0.000 1.131 286 T CB 0.709 69.557 68.868 -0.032 0.000 1.000 286 T HN 0.600 nan 8.240 nan 0.000 0.549 287 E N 2.955 123.147 120.200 -0.014 0.000 2.051 287 E HA -0.157 4.193 4.350 0.000 0.000 0.192 287 E C 0.726 177.325 176.600 -0.002 0.000 0.991 287 E CA 0.655 57.052 56.400 -0.006 0.000 0.799 287 E CB 0.063 29.760 29.700 -0.006 0.000 0.748 287 E HN 0.575 nan 8.360 nan 0.000 0.449 288 N N 0.770 119.467 118.700 -0.005 0.000 2.419 288 N HA -0.044 4.696 4.740 0.000 0.000 0.264 288 N C 0.343 175.853 175.510 -0.000 0.000 1.031 288 N CA 0.067 53.116 53.050 -0.002 0.000 0.951 288 N CB 1.222 39.707 38.487 -0.003 0.000 1.101 288 N HN 0.260 nan 8.380 nan 0.000 0.488 289 E N 2.869 123.071 120.200 0.003 0.000 2.265 289 E HA -0.163 4.187 4.350 0.000 0.000 0.196 289 E C 0.488 177.088 176.600 0.001 0.000 0.996 289 E CA 1.077 57.479 56.400 0.004 0.000 0.832 289 E CB 0.005 29.709 29.700 0.007 0.000 0.756 289 E HN 0.513 nan 8.360 nan 0.000 0.491 290 K N 0.296 120.696 120.400 0.001 0.000 2.525 290 K HA -0.034 4.286 4.320 0.000 0.000 0.192 290 K C 0.555 177.171 176.600 0.027 0.000 1.029 290 K CA 0.682 56.973 56.287 0.007 0.000 1.029 290 K CB 0.262 32.764 32.500 0.003 0.000 0.814 290 K HN 0.138 nan 8.250 nan 0.000 0.503 291 D N 0.374 120.781 120.400 0.012 0.000 2.392 291 D HA 0.051 4.691 4.640 0.000 0.000 0.206 291 D C 1.665 177.959 176.300 -0.009 0.000 1.046 291 D CA 0.214 54.213 54.000 -0.001 0.000 0.865 291 D CB 0.230 41.020 40.800 -0.017 0.000 0.969 291 D HN 0.056 nan 8.370 nan 0.000 0.509 292 L N 0.523 121.750 121.223 0.007 0.000 2.081 292 L HA -0.242 4.098 4.340 0.000 0.000 0.212 292 L C 2.438 179.322 176.870 0.025 0.000 1.080 292 L CA 1.207 56.049 54.840 0.004 0.000 0.754 292 L CB -0.564 41.504 42.059 0.015 0.000 0.893 292 L HN 0.104 nan 8.230 nan 0.000 0.433 293 Y N 1.140 121.390 120.300 -0.083 0.000 2.070 293 Y HA -0.352 4.198 4.550 0.000 0.000 0.280 293 Y C 2.699 178.572 175.900 -0.044 0.000 1.148 293 Y CA 2.139 60.176 58.100 -0.105 0.000 1.125 293 Y CB -0.675 37.699 38.460 -0.145 0.000 0.975 293 Y HN 0.128 nan 8.280 nan 0.000 0.492 294 Q N 0.464 119.998 119.800 -0.444 0.000 2.167 294 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 294 Q C 2.137 177.967 176.000 -0.283 0.000 0.970 294 Q CA 1.570 57.067 55.803 -0.510 0.000 0.855 294 Q CB -0.206 28.346 28.738 -0.310 0.000 0.911 294 Q HN 0.308 nan 8.270 nan 0.000 0.438 295 R N -0.098 120.296 120.500 -0.177 0.000 2.115 295 R HA -0.122 4.218 4.340 0.000 0.000 0.230 295 R C 2.066 178.261 176.300 -0.174 0.000 1.111 295 R CA 1.502 57.519 56.100 -0.138 0.000 0.976 295 R CB -0.358 29.888 30.300 -0.090 0.000 0.870 295 R HN 0.559 nan 8.270 nan 0.000 0.445 296 Q N 0.582 120.269 119.800 -0.188 0.000 2.123 296 Q HA -0.014 4.326 4.340 0.000 0.000 0.199 296 Q C 2.147 177.776 176.000 -0.618 0.000 0.966 296 Q CA 0.768 56.394 55.803 -0.294 0.000 0.845 296 Q CB 0.038 28.721 28.738 -0.091 0.000 0.907 296 Q HN 0.253 nan 8.270 nan 0.000 0.439 297 L N 0.951 121.914 121.223 -0.434 0.000 2.079 297 L HA -0.220 4.120 4.340 0.000 0.000 0.210 297 L C 1.630 178.332 176.870 -0.280 0.000 1.081 297 L CA 1.162 55.764 54.840 -0.395 0.000 0.752 297 L CB -0.346 41.571 42.059 -0.237 0.000 0.896 297 L HN 0.272 nan 8.230 nan 0.000 0.433 298 D N -0.829 119.437 120.400 -0.223 0.000 2.310 298 D HA -0.103 4.537 4.640 0.000 0.000 0.212 298 D C 2.144 178.396 176.300 -0.081 0.000 0.965 298 D CA 0.722 54.653 54.000 -0.117 0.000 0.879 298 D CB 0.164 40.903 40.800 -0.102 0.000 0.921 298 D HN 0.132 nan 8.370 nan 0.000 0.510 299 V N 0.284 120.102 119.914 -0.160 0.000 2.951 299 V HA -0.005 4.115 4.120 0.000 0.000 0.255 299 V C 0.923 177.101 176.094 0.141 0.000 1.088 299 V CA 0.338 62.610 62.300 -0.046 0.000 1.109 299 V CB -0.275 31.488 31.823 -0.100 0.000 0.724 299 V HN 0.084 nan 8.190 nan 0.000 0.471 300 F N 0.244 120.227 119.950 0.054 0.000 2.429 300 F HA 0.376 4.903 4.527 0.000 0.000 0.348 300 F C 0.178 176.031 175.800 0.087 0.000 1.109 300 F CA -0.498 57.546 58.000 0.074 0.000 1.232 300 F CB 0.574 39.586 39.000 0.019 0.000 1.157 300 F HN -0.031 nan 8.300 nan 0.000 0.564 301 L N 1.691 123.085 121.223 0.285 0.000 2.330 301 L HA 0.305 4.645 4.340 0.000 0.000 0.271 301 L C -0.462 176.476 176.870 0.114 0.000 1.013 301 L CA -1.060 53.873 54.840 0.154 0.000 0.816 301 L CB 1.395 43.493 42.059 0.066 0.000 1.287 301 L HN 0.461 nan 8.230 nan 0.000 0.435 302 D N 3.467 123.906 120.400 0.065 0.000 2.344 302 D HA 0.100 4.740 4.640 0.000 0.000 0.253 302 D C -1.520 174.682 176.300 -0.163 0.000 1.255 302 D CA -1.878 52.097 54.000 -0.041 0.000 0.894 302 D CB 1.177 41.995 40.800 0.030 0.000 1.067 302 D HN 0.213 nan 8.370 nan 0.000 0.492 303 P HA -0.062 nan 4.420 nan 0.000 0.234 303 P C 0.092 177.281 177.300 -0.186 0.000 1.167 303 P CA 0.674 63.618 63.100 -0.260 0.000 0.763 303 P CB 0.333 31.820 31.700 -0.355 0.000 0.835 304 N N -0.695 117.901 118.700 -0.174 0.000 2.299 304 N HA -0.002 4.738 4.740 0.000 0.000 0.187 304 N C 0.310 175.779 175.510 -0.068 0.000 1.099 304 N CA -0.138 52.847 53.050 -0.107 0.000 0.867 304 N CB -0.081 38.349 38.487 -0.094 0.000 0.974 304 N HN 0.008 nan 8.380 nan 0.000 0.477 305 D N 1.441 121.802 120.400 -0.065 0.000 2.339 305 D HA 0.049 4.689 4.640 0.000 0.000 0.256 305 D C -1.413 174.864 176.300 -0.039 0.000 1.214 305 D CA -2.328 51.648 54.000 -0.039 0.000 0.877 305 D CB 1.241 42.024 40.800 -0.028 0.000 1.111 305 D HN 0.081 nan 8.370 nan 0.000 0.478 306 P HA -0.195 nan 4.420 nan 0.000 0.219 306 P C 1.187 178.470 177.300 -0.028 0.000 1.146 306 P CA 0.996 64.078 63.100 -0.029 0.000 0.808 306 P CB 0.428 32.115 31.700 -0.022 0.000 0.779 307 K N 0.240 120.625 120.400 -0.024 0.000 2.057 307 K HA -0.064 4.256 4.320 0.000 0.000 0.206 307 K C 1.955 178.538 176.600 -0.028 0.000 1.050 307 K CA 1.099 57.373 56.287 -0.022 0.000 0.935 307 K CB -0.287 32.203 32.500 -0.016 0.000 0.715 307 K HN -0.082 nan 8.250 nan 0.000 0.439 308 V N 1.900 121.794 119.914 -0.032 0.000 2.379 308 V HA -0.233 3.887 4.120 0.000 0.000 0.245 308 V C 2.346 178.410 176.094 -0.049 0.000 1.044 308 V CA 1.100 63.376 62.300 -0.040 0.000 1.036 308 V CB -0.342 31.455 31.823 -0.044 0.000 0.664 308 V HN 0.307 nan 8.190 nan 0.000 0.453 309 I N 0.418 120.957 120.570 -0.050 0.000 2.118 309 I HA -0.263 3.907 4.170 0.000 0.000 0.241 309 I C 2.534 178.623 176.117 -0.046 0.000 1.070 309 I CA 1.861 63.130 61.300 -0.052 0.000 1.327 309 I CB -1.321 36.651 38.000 -0.047 0.000 1.034 309 I HN 0.452 nan 8.210 nan 0.000 0.405 310 E N 0.089 120.266 120.200 -0.038 0.000 2.077 310 E HA -0.286 4.064 4.350 0.000 0.000 0.193 310 E C 2.151 178.729 176.600 -0.037 0.000 0.989 310 E CA 1.240 57.619 56.400 -0.035 0.000 0.800 310 E CB -0.118 29.565 29.700 -0.028 0.000 0.746 310 E HN 0.386 nan 8.360 nan 0.000 0.452 311 Q N 0.803 120.580 119.800 -0.038 0.000 2.079 311 Q HA -0.090 4.250 4.340 0.000 0.000 0.200 311 Q C 1.909 177.878 176.000 -0.051 0.000 0.974 311 Q CA 1.712 57.490 55.803 -0.041 0.000 0.840 311 Q CB -0.277 28.438 28.738 -0.038 0.000 0.898 311 Q HN 0.230 nan 8.270 nan 0.000 0.430 312 A N 0.616 123.402 122.820 -0.058 0.000 1.877 312 A HA -0.149 4.171 4.320 0.000 0.000 0.216 312 A C 1.974 179.520 177.584 -0.064 0.000 1.186 312 A CA 1.534 53.529 52.037 -0.069 0.000 0.620 312 A CB -0.732 18.225 19.000 -0.073 0.000 0.822 312 A HN 0.461 nan 8.150 nan 0.000 0.443 313 I N 0.096 120.632 120.570 -0.056 0.000 2.099 313 I HA -0.251 3.919 4.170 0.000 0.000 0.239 313 I C 2.443 178.530 176.117 -0.050 0.000 1.066 313 I CA 1.970 63.238 61.300 -0.053 0.000 1.324 313 I CB -1.245 36.728 38.000 -0.045 0.000 1.037 313 I HN 0.420 nan 8.210 nan 0.000 0.401 314 K N 0.782 121.156 120.400 -0.044 0.000 2.113 314 K HA -0.234 4.086 4.320 0.000 0.000 0.208 314 K C 1.117 177.692 176.600 -0.043 0.000 1.047 314 K CA 1.836 58.099 56.287 -0.039 0.000 0.928 314 K CB -0.100 32.379 32.500 -0.034 0.000 0.716 314 K HN 0.276 nan 8.250 nan 0.000 0.446 315 D N -0.935 119.435 120.400 -0.051 0.000 2.336 315 D HA 0.054 4.694 4.640 0.000 0.000 0.229 315 D C 0.875 177.141 176.300 -0.058 0.000 1.061 315 D CA 0.912 54.879 54.000 -0.056 0.000 0.875 315 D CB 0.430 41.188 40.800 -0.069 0.000 0.904 315 D HN 0.537 nan 8.370 nan 0.000 0.525 316 G N 0.526 109.292 108.800 -0.057 0.000 2.157 316 G HA2 -0.289 3.671 3.960 0.000 0.000 0.248 316 G HA3 -0.289 3.671 3.960 0.000 0.000 0.248 316 G C 0.210 175.068 174.900 -0.069 0.000 0.979 316 G CA -0.321 44.744 45.100 -0.059 0.000 0.650 316 G HN 0.253 nan 8.290 nan 0.000 0.529 317 I N 2.588 123.113 120.570 -0.074 0.000 2.533 317 I HA 0.346 4.516 4.170 0.000 0.000 0.284 317 I C -1.378 174.685 176.117 -0.090 0.000 1.109 317 I CA -2.293 58.962 61.300 -0.075 0.000 1.412 317 I CB 0.502 38.456 38.000 -0.076 0.000 1.396 317 I HN -0.093 nan 8.210 nan 0.000 0.543 318 P HA 0.099 nan 4.420 nan 0.000 0.269 318 P C 0.895 178.127 177.300 -0.113 0.000 1.217 318 P CA -0.211 62.769 63.100 -0.199 0.000 0.783 318 P CB 0.531 31.998 31.700 -0.388 0.000 0.898 319 L N 1.018 122.175 121.223 -0.109 0.000 2.046 319 L HA -0.200 4.140 4.340 0.000 0.000 0.208 319 L C 2.379 179.244 176.870 -0.009 0.000 1.077 319 L CA 2.193 57.003 54.840 -0.051 0.000 0.747 319 L CB -1.038 40.996 42.059 -0.042 0.000 0.896 319 L HN 0.466 nan 8.230 nan 0.000 0.432 320 S N -0.722 115.001 115.700 0.039 0.000 2.399 320 S HA -0.122 4.348 4.470 0.000 0.000 0.231 320 S C 1.881 176.523 174.600 0.070 0.000 1.022 320 S CA 1.123 59.378 58.200 0.092 0.000 0.983 320 S CB -0.725 62.597 63.200 0.204 0.000 0.803 320 S HN 0.185 nan 8.310 nan 0.000 0.480 321 V N 2.017 121.969 119.914 0.064 0.000 2.379 321 V HA -0.050 4.070 4.120 0.000 0.000 0.245 321 V C 2.458 178.545 176.094 -0.011 0.000 1.044 321 V CA 1.562 63.883 62.300 0.035 0.000 1.036 321 V CB -0.714 31.127 31.823 0.031 0.000 0.664 321 V HN 0.483 nan 8.190 nan 0.000 0.453 322 I N 0.282 120.836 120.570 -0.028 0.000 2.179 322 I HA -0.286 3.884 4.170 0.000 0.000 0.242 322 I C 2.643 178.728 176.117 -0.052 0.000 1.088 322 I CA 2.142 63.410 61.300 -0.053 0.000 1.357 322 I CB -0.355 37.612 38.000 -0.055 0.000 1.051 322 I HN 0.454 nan 8.210 nan 0.000 0.409 323 E N 1.432 121.615 120.200 -0.028 0.000 2.077 323 E HA -0.246 4.104 4.350 0.000 0.000 0.193 323 E C 2.233 178.822 176.600 -0.019 0.000 0.989 323 E CA 1.369 57.756 56.400 -0.021 0.000 0.800 323 E CB -0.025 29.676 29.700 0.001 0.000 0.746 323 E HN 0.476 nan 8.360 nan 0.000 0.452 324 A N 1.226 124.043 122.820 -0.006 0.000 1.930 324 A HA -0.046 4.274 4.320 0.000 0.000 0.217 324 A C 2.419 179.984 177.584 -0.032 0.000 1.175 324 A CA 1.647 53.684 52.037 0.001 0.000 0.627 324 A CB -0.750 18.262 19.000 0.019 0.000 0.815 324 A HN 0.428 nan 8.150 nan 0.000 0.443 325 A N -0.555 122.226 122.820 -0.065 0.000 1.972 325 A HA -0.209 4.111 4.320 0.000 0.000 0.219 325 A C 2.028 179.499 177.584 -0.189 0.000 1.169 325 A CA 1.597 53.559 52.037 -0.126 0.000 0.635 325 A CB -0.517 18.397 19.000 -0.142 0.000 0.810 325 A HN 0.676 nan 8.150 nan 0.000 0.446 326 Q N -0.610 119.102 119.800 -0.147 0.000 2.369 326 Q HA -0.114 4.226 4.340 0.000 0.000 0.206 326 Q C 0.953 176.886 176.000 -0.111 0.000 0.963 326 Q CA 1.204 56.911 55.803 -0.160 0.000 0.894 326 Q CB -0.003 28.671 28.738 -0.105 0.000 0.965 326 Q HN 0.973 nan 8.270 nan 0.000 0.475 327 Q N -0.504 119.261 119.800 -0.059 0.000 2.141 327 Q HA 0.274 4.614 4.340 0.000 0.000 0.248 327 Q C -0.303 175.710 176.000 0.023 0.000 0.834 327 Q CA -0.223 55.584 55.803 0.005 0.000 1.096 327 Q CB 0.848 29.618 28.738 0.053 0.000 1.189 327 Q HN -0.115 nan 8.270 nan 0.000 0.471 328 S N 2.984 118.659 115.700 -0.041 0.000 2.465 328 S HA 0.152 4.622 4.470 0.000 0.000 0.280 328 S C -1.281 173.283 174.600 -0.060 0.000 1.232 328 S CA -1.236 56.950 58.200 -0.024 0.000 1.066 328 S CB 0.806 63.972 63.200 -0.057 0.000 0.929 328 S HN 0.231 nan 8.310 nan 0.000 0.494 329 P HA -0.054 nan 4.420 nan 0.000 0.221 329 P C 1.463 178.654 177.300 -0.182 0.000 1.150 329 P CA 0.635 63.666 63.100 -0.115 0.000 0.800 329 P CB 0.031 31.881 31.700 0.251 0.000 0.787 330 V N -0.652 119.213 119.914 -0.081 0.000 2.358 330 V HA -0.236 3.884 4.120 0.000 0.000 0.246 330 V C 2.617 178.576 176.094 -0.225 0.000 1.047 330 V CA 1.652 63.874 62.300 -0.129 0.000 1.035 330 V CB -1.487 30.270 31.823 -0.111 0.000 0.658 330 V HN -0.005 nan 8.190 nan 0.000 0.452 331 Y N 1.195 121.298 120.300 -0.329 0.000 2.181 331 Y HA -0.222 4.328 4.550 0.000 0.000 0.288 331 Y C 2.487 178.136 175.900 -0.418 0.000 1.146 331 Y CA 1.832 59.721 58.100 -0.352 0.000 1.164 331 Y CB -0.093 38.187 38.460 -0.299 0.000 0.982 331 Y HN 0.165 nan 8.280 nan 0.000 0.515 332 K N -0.410 119.710 120.400 -0.466 0.000 2.057 332 K HA -0.185 4.135 4.320 0.000 0.000 0.207 332 K C 2.080 178.060 176.600 -1.034 0.000 1.049 332 K CA 1.993 57.668 56.287 -1.020 0.000 0.931 332 K CB -0.230 31.325 32.500 -1.575 0.000 0.714 332 K HN 0.393 nan 8.250 nan 0.000 0.440 333 M N -0.057 119.202 119.600 -0.568 0.000 2.254 333 M HA -0.074 4.406 4.480 0.000 0.000 0.265 333 M C 2.271 178.546 176.300 -0.041 0.000 1.066 333 M CA 1.291 56.514 55.300 -0.129 0.000 1.123 333 M CB -0.016 32.561 32.600 -0.039 0.000 1.388 333 M HN 0.216 nan 8.290 nan 0.000 0.425 334 A N -0.424 122.313 122.820 -0.139 0.000 1.911 334 A HA 0.042 4.362 4.320 0.000 0.000 0.212 334 A C 2.069 179.622 177.584 -0.053 0.000 1.189 334 A CA 0.790 52.837 52.037 0.016 0.000 0.639 334 A CB -0.062 18.833 19.000 -0.176 0.000 0.839 334 A HN 0.294 nan 8.150 nan 0.000 0.449 335 M N -0.866 118.499 119.600 -0.391 0.000 2.412 335 M HA 0.093 4.573 4.480 0.000 0.000 0.263 335 M C 1.871 177.953 176.300 -0.363 0.000 1.122 335 M CA 1.035 56.053 55.300 -0.470 0.000 1.179 335 M CB -1.002 30.939 32.600 -1.099 0.000 1.335 335 M HN 0.477 nan 8.290 nan 0.000 0.465 336 E N -0.554 119.360 120.200 -0.478 0.000 2.014 336 E HA -0.133 4.217 4.350 0.000 0.000 0.190 336 E C 1.845 178.390 176.600 -0.092 0.000 0.980 336 E CA 0.938 57.132 56.400 -0.344 0.000 0.807 336 E CB 0.120 29.453 29.700 -0.612 0.000 0.770 336 E HN 0.472 nan 8.360 nan 0.000 0.451 337 W N 0.485 121.745 121.300 -0.067 0.000 2.863 337 W HA 0.139 4.799 4.660 0.000 0.000 0.258 337 W C 0.180 176.698 176.519 -0.002 0.000 1.298 337 W CA 0.055 57.378 57.345 -0.037 0.000 1.451 337 W CB 0.080 29.509 29.460 -0.052 0.000 1.107 337 W HN -0.022 nan 8.180 nan 0.000 0.641 338 K N 0.290 120.802 120.400 0.188 0.000 3.150 338 K HA -0.212 4.108 4.320 0.000 0.000 0.267 338 K C 0.602 177.319 176.600 0.196 0.000 1.028 338 K CA 0.706 57.111 56.287 0.196 0.000 0.753 338 K CB -2.082 30.525 32.500 0.178 0.000 1.288 338 K HN 0.339 nan 8.250 nan 0.000 0.473 339 L N -1.175 120.175 121.223 0.212 0.000 2.408 339 L HA 0.149 4.489 4.340 0.000 0.000 0.215 339 L C 1.146 178.114 176.870 0.164 0.000 1.081 339 L CA 0.594 55.536 54.840 0.170 0.000 0.840 339 L CB 0.157 42.327 42.059 0.184 0.000 1.002 339 L HN 0.287 nan 8.230 nan 0.000 0.468 340 A N 1.112 124.069 122.820 0.228 0.000 2.301 340 A HA 0.716 5.036 4.320 0.000 0.000 0.312 340 A C -0.617 177.203 177.584 0.393 0.000 1.182 340 A CA -0.251 51.975 52.037 0.315 0.000 0.826 340 A CB 0.576 19.793 19.000 0.363 0.000 1.134 340 A HN 0.146 nan 8.150 nan 0.000 0.501 341 L N 3.447 124.760 121.223 0.150 0.000 2.354 341 L HA 0.553 4.893 4.340 0.000 0.000 0.264 341 L C -2.269 174.190 176.870 -0.685 0.000 1.008 341 L CA -2.332 52.292 54.840 -0.360 0.000 0.819 341 L CB 2.798 44.608 42.059 -0.415 0.000 1.339 341 L HN 0.507 nan 8.230 nan 0.000 0.420 342 P HA 0.077 nan 4.420 nan 0.000 0.274 342 P C -1.029 176.016 177.300 -0.425 0.000 1.237 342 P CA -0.483 61.885 63.100 -1.221 0.000 0.793 342 P CB 1.339 32.376 31.700 -1.106 0.000 0.977 343 L N 3.959 125.120 121.223 -0.103 0.000 2.265 343 L HA 0.258 4.598 4.340 0.000 0.000 0.288 343 L C 0.342 177.248 176.870 0.060 0.000 1.058 343 L CA -0.102 54.723 54.840 -0.026 0.000 0.809 343 L CB -1.210 40.993 42.059 0.240 0.000 1.179 343 L HN 0.414 nan 8.230 nan 0.000 0.429 344 H N 5.325 124.294 119.070 -0.169 0.000 2.499 344 H HA -0.118 4.438 4.556 0.000 0.000 0.321 344 H C -1.715 173.386 175.328 -0.378 0.000 1.026 344 H CA 0.760 56.534 56.048 -0.456 0.000 1.077 344 H CB -0.699 28.473 29.762 -0.983 0.000 1.612 344 H HN 0.618 nan 8.280 nan 0.000 0.374 345 P HA -0.154 nan 4.420 nan 0.000 0.225 345 P C 1.413 178.695 177.300 -0.030 0.000 1.148 345 P CA 1.249 64.316 63.100 -0.054 0.000 0.779 345 P CB 0.292 31.946 31.700 -0.078 0.000 0.780 346 E N -0.529 119.605 120.200 -0.110 0.000 2.409 346 E HA -0.185 4.165 4.350 0.000 0.000 0.198 346 E C 1.051 177.725 176.600 0.124 0.000 1.024 346 E CA 0.904 57.290 56.400 -0.024 0.000 0.861 346 E CB -1.035 28.639 29.700 -0.044 0.000 0.788 346 E HN 0.269 nan 8.360 nan 0.000 0.521 347 Y N 1.307 121.652 120.300 0.074 0.000 2.571 347 Y HA 0.149 4.699 4.550 0.000 0.000 0.294 347 Y C 0.973 177.001 175.900 0.212 0.000 1.141 347 Y CA 0.344 58.496 58.100 0.086 0.000 1.308 347 Y CB -0.335 38.130 38.460 0.009 0.000 1.002 347 Y HN 0.033 nan 8.280 nan 0.000 0.551 348 R N -0.899 119.780 120.500 0.297 0.000 3.776 348 R HA -0.195 4.145 4.340 0.000 0.000 0.312 348 R C 0.988 177.394 176.300 0.177 0.000 1.181 348 R CA 0.984 57.192 56.100 0.180 0.000 0.836 348 R CB -2.552 27.823 30.300 0.125 0.000 1.324 348 R HN 0.489 nan 8.270 nan 0.000 0.501 349 T N -2.133 112.623 114.554 0.337 0.000 3.081 349 T HA 0.276 4.626 4.350 0.000 0.000 0.250 349 T C 0.785 175.611 174.700 0.210 0.000 1.100 349 T CA 0.259 62.566 62.100 0.346 0.000 1.038 349 T CB 0.199 69.364 68.868 0.494 0.000 0.962 349 T HN 0.337 nan 8.240 nan 0.000 0.516 350 L N 1.012 122.344 121.223 0.183 0.000 3.671 350 L HA -0.066 4.274 4.340 0.000 0.000 0.609 350 L C -2.353 174.654 176.870 0.229 0.000 1.251 350 L CA -0.591 54.346 54.840 0.162 0.000 0.934 350 L CB -1.575 40.515 42.059 0.052 0.000 1.496 350 L HN 0.320 nan 8.230 nan 0.000 0.854 351 P HA 0.013 nan 4.420 nan 0.000 0.269 351 P C 0.369 177.945 177.300 0.460 0.000 1.209 351 P CA -0.057 63.225 63.100 0.304 0.000 0.776 351 P CB 0.941 32.810 31.700 0.281 0.000 0.876 352 M N 1.335 121.096 119.600 0.268 0.000 2.405 352 M HA 0.157 4.637 4.480 0.000 0.000 0.292 352 M C -0.257 176.133 176.300 0.149 0.000 1.111 352 M CA -0.161 55.235 55.300 0.159 0.000 0.979 352 M CB 0.130 32.719 32.600 -0.018 0.000 1.426 352 M HN 0.018 nan 8.290 nan 0.000 0.509 353 V N 0.886 121.002 119.914 0.336 0.000 2.349 353 V HA 0.335 4.455 4.120 0.000 0.000 0.284 353 V C -0.952 175.440 176.094 0.498 0.000 1.014 353 V CA -0.702 61.763 62.300 0.276 0.000 0.826 353 V CB 1.393 33.331 31.823 0.191 0.000 1.009 353 V HN 0.297 nan 8.190 nan 0.000 0.431 354 W N 3.584 124.882 121.300 -0.004 0.000 2.485 354 W HA 0.750 5.411 4.660 0.000 0.000 0.364 354 W C -0.637 175.818 176.519 -0.107 0.000 1.171 354 W CA -1.373 56.024 57.345 0.086 0.000 1.304 354 W CB 0.851 30.384 29.460 0.123 0.000 1.335 354 W HN 0.382 nan 8.180 nan 0.000 0.643 355 Y N -0.477 119.972 120.300 0.249 0.000 2.492 355 Y HA 0.496 5.047 4.550 0.000 0.000 0.346 355 Y C -0.316 175.651 175.900 0.113 0.000 0.997 355 Y CA -1.452 56.743 58.100 0.159 0.000 1.025 355 Y CB 1.294 39.809 38.460 0.091 0.000 1.263 355 Y HN -0.104 nan 8.280 nan 0.000 0.454 356 V N 5.722 125.790 119.914 0.257 0.000 2.383 356 V HA 0.344 4.464 4.120 0.000 0.000 0.275 356 V C -2.026 174.160 176.094 0.152 0.000 1.036 356 V CA -2.074 60.327 62.300 0.169 0.000 0.889 356 V CB 1.155 33.061 31.823 0.138 0.000 0.985 356 V HN 0.536 nan 8.190 nan 0.000 0.459 357 P HA 0.211 nan 4.420 nan 0.000 0.270 357 P C -2.748 174.590 177.300 0.062 0.000 1.223 357 P CA -1.248 61.885 63.100 0.055 0.000 0.785 357 P CB 0.286 31.987 31.700 0.001 0.000 0.923 358 P HA 0.338 nan 4.420 nan 0.000 0.287 358 P C -0.273 177.038 177.300 0.019 0.000 1.270 358 P CA -0.408 62.722 63.100 0.050 0.000 0.844 358 P CB 1.248 32.982 31.700 0.056 0.000 1.068 359 L N 1.175 122.414 121.223 0.027 0.000 2.469 359 L HA 0.554 4.894 4.340 0.000 0.000 0.253 359 L C 0.976 177.848 176.870 0.003 0.000 1.143 359 L CA -0.181 54.667 54.840 0.012 0.000 0.804 359 L CB 0.881 42.956 42.059 0.026 0.000 1.214 359 L HN 0.610 nan 8.230 nan 0.000 0.476 360 S N -1.296 114.401 115.700 -0.006 0.000 2.588 360 S HA 0.566 5.037 4.470 0.000 0.000 0.269 360 S C -2.944 171.655 174.600 -0.001 0.000 1.157 360 S CA -1.296 56.899 58.200 -0.008 0.000 0.824 360 S CB 1.306 64.481 63.200 -0.041 0.000 1.126 360 S HN 0.257 nan 8.310 nan 0.000 0.464 361 P HA 0.283 nan 4.420 nan 0.000 0.269 361 P C 0.126 177.428 177.300 0.004 0.000 1.215 361 P CA -0.575 62.530 63.100 0.008 0.000 0.780 361 P CB 0.074 31.780 31.700 0.009 0.000 0.898 362 I N -0.771 119.803 120.570 0.007 0.000 3.112 362 I HA 0.074 4.244 4.170 0.000 0.000 0.284 362 I C 0.599 176.721 176.117 0.009 0.000 1.227 362 I CA -0.707 60.597 61.300 0.007 0.000 1.369 362 I CB 0.041 38.047 38.000 0.009 0.000 1.376 362 I HN 0.397 nan 8.210 nan 0.000 0.608 363 Q N 3.147 122.954 119.800 0.012 0.000 2.368 363 Q HA 0.308 4.648 4.340 0.000 0.000 0.237 363 Q C -0.461 175.546 176.000 0.012 0.000 0.987 363 Q CA -0.790 55.025 55.803 0.020 0.000 0.896 363 Q CB 0.673 29.428 28.738 0.028 0.000 1.241 363 Q HN 0.722 nan 8.270 nan 0.000 0.485 364 S N 0.264 115.970 115.700 0.009 0.000 2.549 364 S HA 0.481 4.951 4.470 0.000 0.000 0.283 364 S C -0.521 174.081 174.600 0.003 0.000 1.320 364 S CA -0.073 58.130 58.200 0.004 0.000 1.058 364 S CB 0.695 63.895 63.200 -0.001 0.000 0.882 364 S HN 0.693 nan 8.310 nan 0.000 0.498 365 A N 1.597 124.420 122.820 0.005 0.000 2.556 365 A HA 0.813 5.133 4.320 0.000 0.000 0.294 365 A C 0.867 178.453 177.584 0.005 0.000 1.091 365 A CA -0.261 51.778 52.037 0.004 0.000 0.704 365 A CB 0.499 19.502 19.000 0.005 0.000 1.300 365 A HN 0.877 nan 8.150 nan 0.000 0.406 366 A N 0.636 123.458 122.820 0.003 0.000 1.915 366 A HA -0.023 4.297 4.320 0.000 0.000 0.220 366 A C 0.742 178.329 177.584 0.006 0.000 1.198 366 A CA 2.762 54.801 52.037 0.003 0.000 0.647 366 A CB -0.934 18.067 19.000 0.002 0.000 0.825 366 A HN 1.133 nan 8.150 nan 0.000 0.456 367 D N -4.735 115.668 120.400 0.006 0.000 2.614 367 D HA 0.612 5.252 4.640 0.000 0.000 0.264 367 D C 0.461 176.766 176.300 0.008 0.000 1.092 367 D CA -0.100 53.904 54.000 0.007 0.000 1.071 367 D CB 0.833 41.636 40.800 0.006 0.000 1.443 367 D HN 0.099 nan 8.370 nan 0.000 0.528 368 A N -0.393 122.432 122.820 0.009 0.000 2.234 368 A HA 0.412 4.732 4.320 0.000 0.000 0.216 368 A C 1.419 179.009 177.584 0.010 0.000 1.167 368 A CA 1.140 53.183 52.037 0.010 0.000 0.698 368 A CB -1.704 17.302 19.000 0.010 0.000 0.779 368 A HN 1.409 nan 8.150 nan 0.000 0.475 369 G N -1.349 107.456 108.800 0.009 0.000 2.796 369 G HA2 -0.039 3.921 3.960 0.000 0.000 0.226 369 G HA3 -0.039 3.921 3.960 0.000 0.000 0.226 369 G C -0.620 174.285 174.900 0.009 0.000 1.381 369 G CA -0.044 45.062 45.100 0.009 0.000 0.867 369 G HN 0.460 nan 8.290 nan 0.000 0.552 370 E N -1.195 119.011 120.200 0.010 0.000 2.393 370 E HA 0.625 4.975 4.350 0.000 0.000 0.265 370 E C 0.440 177.049 176.600 0.014 0.000 0.941 370 E CA -0.976 55.430 56.400 0.011 0.000 0.801 370 E CB 1.234 30.940 29.700 0.009 0.000 1.313 370 E HN 0.567 nan 8.360 nan 0.000 0.435 371 L N 0.680 121.912 121.223 0.015 0.000 2.461 371 L HA 0.372 4.712 4.340 0.000 0.000 0.272 371 L C 1.010 177.892 176.870 0.020 0.000 1.197 371 L CA 0.154 55.007 54.840 0.021 0.000 0.836 371 L CB 0.301 42.374 42.059 0.023 0.000 1.105 371 L HN 0.576 nan 8.230 nan 0.000 0.477 372 G N -0.006 108.810 108.800 0.025 0.000 3.209 372 G HA2 0.247 4.207 3.960 0.000 0.000 0.236 372 G HA3 0.247 4.207 3.960 0.000 0.000 0.236 372 G C 0.445 175.356 174.900 0.018 0.000 1.329 372 G CA -0.270 44.840 45.100 0.018 0.000 1.015 372 G HN 0.515 nan 8.290 nan 0.000 0.571 373 S N 0.287 115.985 115.700 -0.003 0.000 2.500 373 S HA -0.066 4.405 4.470 0.000 0.000 0.239 373 S C 1.272 175.841 174.600 -0.051 0.000 0.989 373 S CA 0.764 58.944 58.200 -0.034 0.000 0.951 373 S CB -0.124 63.040 63.200 -0.060 0.000 0.759 373 S HN 0.463 nan 8.310 nan 0.000 0.523 374 N N 0.370 119.086 118.700 0.025 0.000 2.282 374 N HA 0.279 5.020 4.740 0.000 0.000 0.240 374 N C 1.016 176.658 175.510 0.221 0.000 1.182 374 N CA 0.584 53.732 53.050 0.163 0.000 0.874 374 N CB 0.702 39.257 38.487 0.113 0.000 1.126 374 N HN 0.353 nan 8.380 nan 0.000 0.516 375 G N 2.422 111.304 108.800 0.135 0.000 2.565 375 G HA2 -0.364 3.596 3.960 0.000 0.000 0.295 375 G HA3 -0.364 3.596 3.960 0.000 0.000 0.295 375 G C 0.929 175.862 174.900 0.055 0.000 1.165 375 G CA 0.407 45.558 45.100 0.086 0.000 0.977 375 G HN 0.363 nan 8.290 nan 0.000 0.546 376 I N 0.093 120.686 120.570 0.038 0.000 3.251 376 I HA 0.421 4.591 4.170 0.000 0.000 0.277 376 I C 1.220 177.356 176.117 0.032 0.000 1.268 376 I CA 0.127 61.443 61.300 0.027 0.000 1.449 376 I CB -0.318 37.690 38.000 0.013 0.000 1.083 376 I HN 0.279 nan 8.210 nan 0.000 0.464 377 L N 1.706 122.958 121.223 0.048 0.000 2.439 377 L HA 0.434 4.774 4.340 0.000 0.000 0.261 377 L C -2.097 174.803 176.870 0.049 0.000 1.153 377 L CA -1.896 52.974 54.840 0.051 0.000 0.808 377 L CB -0.021 42.080 42.059 0.071 0.000 1.126 377 L HN -0.102 nan 8.230 nan 0.000 0.460 378 P HA 0.181 nan 4.420 nan 0.000 0.274 378 P C -1.626 175.690 177.300 0.025 0.000 1.246 378 P CA -0.395 62.722 63.100 0.028 0.000 0.795 378 P CB 0.575 32.288 31.700 0.022 0.000 1.006 379 D N -0.800 119.609 120.400 0.014 0.000 2.252 379 D HA 0.130 4.770 4.640 0.000 0.000 0.245 379 D C 1.069 177.370 176.300 0.001 0.000 1.009 379 D CA -0.604 53.399 54.000 0.005 0.000 0.870 379 D CB 1.333 42.133 40.800 0.001 0.000 1.251 379 D HN -0.025 nan 8.370 nan 0.000 0.460 380 V N 1.887 121.800 119.914 -0.003 0.000 2.453 380 V HA -0.281 3.839 4.120 0.000 0.000 0.252 380 V C 1.286 177.376 176.094 -0.008 0.000 1.068 380 V CA 2.073 64.369 62.300 -0.006 0.000 1.070 380 V CB -0.245 31.573 31.823 -0.008 0.000 0.664 380 V HN 0.498 nan 8.190 nan 0.000 0.461 381 E N 0.142 120.339 120.200 -0.005 0.000 2.268 381 E HA -0.079 4.271 4.350 0.000 0.000 0.195 381 E C 2.223 178.823 176.600 -0.000 0.000 0.995 381 E CA 1.274 57.672 56.400 -0.003 0.000 0.836 381 E CB -0.222 29.477 29.700 -0.001 0.000 0.763 381 E HN 0.653 nan 8.360 nan 0.000 0.491 382 S N 0.126 115.826 115.700 0.000 0.000 2.528 382 S HA 0.128 4.598 4.470 0.000 0.000 0.219 382 S C 0.650 175.250 174.600 -0.001 0.000 0.985 382 S CA -0.148 58.053 58.200 0.003 0.000 0.914 382 S CB -0.034 63.170 63.200 0.006 0.000 0.776 382 S HN 0.155 nan 8.310 nan 0.000 0.526 383 L N 3.153 124.370 121.223 -0.010 0.000 2.525 383 L HA 0.081 4.421 4.340 0.000 0.000 0.278 383 L C 1.932 178.781 176.870 -0.035 0.000 1.218 383 L CA -0.163 54.662 54.840 -0.025 0.000 0.878 383 L CB 0.291 42.327 42.059 -0.038 0.000 1.127 383 L HN 0.307 nan 8.230 nan 0.000 0.492 384 R N 3.391 123.867 120.500 -0.039 0.000 2.193 384 R HA 0.094 4.434 4.340 0.000 0.000 0.213 384 R C 0.498 176.694 176.300 -0.173 0.000 1.055 384 R CA 0.474 56.557 56.100 -0.028 0.000 0.995 384 R CB -0.163 30.152 30.300 0.024 0.000 0.893 384 R HN 0.473 nan 8.270 nan 0.000 0.459 385 I N 4.920 125.303 120.570 -0.311 0.000 2.452 385 I HA 0.116 4.286 4.170 0.000 0.000 0.287 385 I C -1.824 174.006 176.117 -0.478 0.000 1.079 385 I CA -2.300 58.587 61.300 -0.689 0.000 1.387 385 I CB 1.028 38.720 38.000 -0.513 0.000 1.404 385 I HN -0.008 nan 8.210 nan 0.000 0.522 386 P HA -0.052 nan 4.420 nan 0.000 0.265 386 P C 0.802 178.023 177.300 -0.132 0.000 1.222 386 P CA 0.206 63.181 63.100 -0.208 0.000 0.767 386 P CB 1.363 32.984 31.700 -0.131 0.000 0.801 387 V N 3.434 123.305 119.914 -0.071 0.000 2.469 387 V HA -0.269 3.851 4.120 0.000 0.000 0.251 387 V C 2.530 178.603 176.094 -0.036 0.000 1.064 387 V CA 2.326 64.593 62.300 -0.055 0.000 1.066 387 V CB -0.832 30.967 31.823 -0.041 0.000 0.667 387 V HN 0.487 nan 8.190 nan 0.000 0.461 388 Q N -0.721 119.079 119.800 0.000 0.000 2.170 388 Q HA -0.247 4.093 4.340 0.000 0.000 0.203 388 Q C 1.888 177.879 176.000 -0.015 0.000 0.976 388 Q CA 2.385 58.191 55.803 0.006 0.000 0.858 388 Q CB -0.696 28.075 28.738 0.056 0.000 0.907 388 Q HN 0.843 nan 8.270 nan 0.000 0.433 389 Y N -0.259 119.966 120.300 -0.126 0.000 2.163 389 Y HA -0.128 4.422 4.550 0.000 0.000 0.288 389 Y C 1.601 177.381 175.900 -0.200 0.000 1.136 389 Y CA 1.596 59.583 58.100 -0.189 0.000 1.147 389 Y CB -0.072 38.206 38.460 -0.303 0.000 0.987 389 Y HN 0.120 nan 8.280 nan 0.000 0.509 390 L N -0.416 120.784 121.223 -0.039 0.000 2.083 390 L HA -0.206 4.134 4.340 0.000 0.000 0.209 390 L C 2.754 179.497 176.870 -0.211 0.000 1.083 390 L CA 1.092 55.863 54.840 -0.115 0.000 0.752 390 L CB -0.967 41.050 42.059 -0.071 0.000 0.899 390 L HN 0.343 nan 8.230 nan 0.000 0.433 391 A N 0.271 122.986 122.820 -0.174 0.000 1.902 391 A HA -0.198 4.122 4.320 0.000 0.000 0.217 391 A C 2.003 179.450 177.584 -0.228 0.000 1.181 391 A CA 1.764 53.691 52.037 -0.183 0.000 0.623 391 A CB -0.517 18.410 19.000 -0.122 0.000 0.818 391 A HN 0.419 nan 8.150 nan 0.000 0.443 392 N N -0.405 118.146 118.700 -0.249 0.000 2.289 392 N HA -0.109 4.631 4.740 0.000 0.000 0.184 392 N C 1.478 176.782 175.510 -0.343 0.000 1.016 392 N CA 1.277 54.174 53.050 -0.255 0.000 0.872 392 N CB -0.405 37.922 38.487 -0.266 0.000 0.973 392 N HN 0.455 nan 8.380 nan 0.000 0.433 393 L N 0.115 121.051 121.223 -0.478 0.000 2.127 393 L HA 0.134 4.474 4.340 0.000 0.000 0.203 393 L C 1.595 178.050 176.870 -0.693 0.000 1.080 393 L CA 1.354 55.797 54.840 -0.661 0.000 0.768 393 L CB -0.057 41.681 42.059 -0.535 0.000 0.924 393 L HN 0.052 nan 8.230 nan 0.000 0.444 394 L N -1.790 119.156 121.223 -0.462 0.000 2.638 394 L HA 0.221 4.561 4.340 0.000 0.000 0.232 394 L C 0.574 177.200 176.870 -0.405 0.000 1.099 394 L CA 0.757 55.343 54.840 -0.422 0.000 0.883 394 L CB -0.134 41.718 42.059 -0.344 0.000 1.136 394 L HN 0.342 nan 8.230 nan 0.000 0.492 395 T N -3.525 110.829 114.554 -0.333 0.000 3.571 395 T HA 0.528 4.878 4.350 0.000 0.000 0.292 395 T C 0.743 175.337 174.700 -0.177 0.000 0.994 395 T CA 0.190 62.119 62.100 -0.285 0.000 0.996 395 T CB 0.837 69.527 68.868 -0.296 0.000 1.185 395 T HN 0.144 nan 8.240 nan 0.000 0.482 396 A N 0.176 122.895 122.820 -0.169 0.000 2.799 396 A HA 0.128 4.448 4.320 0.000 0.000 0.287 396 A C 1.995 179.528 177.584 -0.086 0.000 1.484 396 A CA 1.441 53.413 52.037 -0.108 0.000 0.813 396 A CB -2.074 16.884 19.000 -0.070 0.000 1.009 396 A HN 2.393 nan 8.150 nan 0.000 0.545 397 G N -1.738 106.997 108.800 -0.108 0.000 2.213 397 G HA2 -0.147 3.813 3.960 0.000 0.000 0.236 397 G HA3 -0.147 3.813 3.960 0.000 0.000 0.236 397 G C -0.062 174.799 174.900 -0.066 0.000 0.991 397 G CA 0.897 45.949 45.100 -0.080 0.000 0.629 397 G HN 1.617 nan 8.290 nan 0.000 0.517 398 D N 1.451 121.809 120.400 -0.070 0.000 2.336 398 D HA 0.481 5.121 4.640 0.000 0.000 0.249 398 D C 1.928 178.188 176.300 -0.067 0.000 1.213 398 D CA 0.663 54.633 54.000 -0.051 0.000 0.870 398 D CB 0.986 41.768 40.800 -0.030 0.000 1.076 398 D HN 0.303 nan 8.370 nan 0.000 0.483 399 T N 1.114 115.639 114.554 -0.049 0.000 3.055 399 T HA -0.081 4.269 4.350 0.000 0.000 0.265 399 T C 1.695 176.370 174.700 -0.042 0.000 1.111 399 T CA 0.596 62.665 62.100 -0.051 0.000 1.118 399 T CB 0.025 68.873 68.868 -0.032 0.000 0.909 399 T HN 0.379 nan 8.240 nan 0.000 0.501 400 K N 2.012 122.397 120.400 -0.024 0.000 2.001 400 K HA -0.080 4.240 4.320 0.000 0.000 0.214 400 K C -0.431 176.165 176.600 -0.008 0.000 1.050 400 K CA 1.797 58.080 56.287 -0.007 0.000 0.934 400 K CB -0.848 31.659 32.500 0.011 0.000 0.718 400 K HN 0.337 nan 8.250 nan 0.000 0.443 401 P HA -0.100 nan 4.420 nan 0.000 0.221 401 P C 1.455 178.711 177.300 -0.074 0.000 1.150 401 P CA 1.009 64.091 63.100 -0.030 0.000 0.800 401 P CB 0.059 31.698 31.700 -0.103 0.000 0.787 402 V N 0.375 120.230 119.914 -0.098 0.000 2.307 402 V HA -0.192 3.928 4.120 0.000 0.000 0.245 402 V C 2.808 178.874 176.094 -0.045 0.000 1.045 402 V CA 1.450 63.697 62.300 -0.088 0.000 1.024 402 V CB -1.168 30.596 31.823 -0.099 0.000 0.651 402 V HN 0.001 nan 8.190 nan 0.000 0.449 403 L N -0.304 120.899 121.223 -0.034 0.000 2.046 403 L HA -0.192 4.148 4.340 0.000 0.000 0.208 403 L C 2.732 179.598 176.870 -0.007 0.000 1.077 403 L CA 1.846 56.675 54.840 -0.019 0.000 0.747 403 L CB -0.583 41.467 42.059 -0.015 0.000 0.896 403 L HN 0.268 nan 8.230 nan 0.000 0.432 404 R N 0.229 120.730 120.500 0.002 0.000 2.081 404 R HA -0.193 4.147 4.340 0.000 0.000 0.235 404 R C 2.326 178.640 176.300 0.024 0.000 1.131 404 R CA 1.509 57.620 56.100 0.018 0.000 0.960 404 R CB -0.236 30.085 30.300 0.036 0.000 0.856 404 R HN 0.344 nan 8.270 nan 0.000 0.436 405 A N 1.058 123.891 122.820 0.022 0.000 1.858 405 A HA -0.130 4.190 4.320 0.000 0.000 0.216 405 A C 2.215 179.813 177.584 0.022 0.000 1.190 405 A CA 1.297 53.354 52.037 0.033 0.000 0.617 405 A CB -0.611 18.406 19.000 0.029 0.000 0.827 405 A HN 0.344 nan 8.150 nan 0.000 0.443 406 L N -0.820 120.408 121.223 0.008 0.000 2.046 406 L HA -0.207 4.133 4.340 0.000 0.000 0.208 406 L C 2.658 179.532 176.870 0.007 0.000 1.077 406 L CA 1.890 56.734 54.840 0.006 0.000 0.747 406 L CB -0.451 41.604 42.059 -0.006 0.000 0.896 406 L HN 0.402 nan 8.230 nan 0.000 0.432 407 K N 0.120 120.522 120.400 0.003 0.000 2.002 407 K HA -0.181 4.139 4.320 0.000 0.000 0.209 407 K C 2.332 178.933 176.600 0.000 0.000 1.048 407 K CA 1.427 57.713 56.287 -0.001 0.000 0.930 407 K CB -0.005 32.492 32.500 -0.004 0.000 0.714 407 K HN 0.199 nan 8.250 nan 0.000 0.438 408 R N -0.025 120.476 120.500 0.003 0.000 2.105 408 R HA -0.111 4.229 4.340 0.000 0.000 0.239 408 R C 2.379 178.673 176.300 -0.011 0.000 1.135 408 R CA 1.723 57.819 56.100 -0.007 0.000 0.967 408 R CB -0.235 30.066 30.300 0.003 0.000 0.861 408 R HN 0.296 nan 8.270 nan 0.000 0.442 409 M N 0.327 119.928 119.600 0.002 0.000 2.175 409 M HA -0.140 4.340 4.480 0.000 0.000 0.264 409 M C 2.220 178.537 176.300 0.029 0.000 1.063 409 M CA 1.523 56.829 55.300 0.009 0.000 1.119 409 M CB -0.216 32.397 32.600 0.022 0.000 1.377 409 M HN 0.149 nan 8.290 nan 0.000 0.415 410 L N -0.294 120.947 121.223 0.029 0.000 2.093 410 L HA -0.130 4.210 4.340 0.000 0.000 0.208 410 L C 2.843 179.753 176.870 0.067 0.000 1.085 410 L CA 0.956 55.823 54.840 0.045 0.000 0.755 410 L CB -0.831 41.247 42.059 0.031 0.000 0.904 410 L HN 0.278 nan 8.230 nan 0.000 0.435 411 A N -0.055 122.789 122.820 0.041 0.000 1.902 411 A HA -0.291 4.029 4.320 0.000 0.000 0.217 411 A C 2.357 180.007 177.584 0.112 0.000 1.181 411 A CA 1.998 54.066 52.037 0.052 0.000 0.623 411 A CB -0.573 18.424 19.000 -0.005 0.000 0.818 411 A HN 0.437 nan 8.150 nan 0.000 0.443 412 M N -0.510 119.128 119.600 0.063 0.000 2.106 412 M HA -0.244 4.236 4.480 0.000 0.000 0.259 412 M C 2.271 178.657 176.300 0.144 0.000 1.068 412 M CA 1.985 57.337 55.300 0.087 0.000 1.100 412 M CB -0.230 32.388 32.600 0.031 0.000 1.351 412 M HN 0.418 nan 8.290 nan 0.000 0.404 413 R N -0.980 119.589 120.500 0.115 0.000 2.083 413 R HA -0.210 4.130 4.340 0.000 0.000 0.237 413 R C 2.545 178.903 176.300 0.096 0.000 1.137 413 R CA 1.785 57.942 56.100 0.096 0.000 0.951 413 R CB -1.177 29.173 30.300 0.083 0.000 0.851 413 R HN 0.615 nan 8.270 nan 0.000 0.434 414 H N 0.328 119.427 119.070 0.048 0.000 2.319 414 H HA -0.224 4.332 4.556 0.000 0.000 0.299 414 H C 1.926 177.286 175.328 0.054 0.000 1.092 414 H CA 2.156 58.229 56.048 0.041 0.000 1.302 414 H CB -0.361 29.428 29.762 0.045 0.000 1.373 414 H HN 0.301 nan 8.280 nan 0.000 0.497 415 Y N 1.793 122.148 120.300 0.092 0.000 2.181 415 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 415 Y C 2.363 178.203 175.900 -0.099 0.000 1.146 415 Y CA 1.750 59.856 58.100 0.011 0.000 1.164 415 Y CB -0.026 38.455 38.460 0.034 0.000 0.982 415 Y HN 0.014 nan 8.280 nan 0.000 0.515 416 K N 0.564 120.886 120.400 -0.130 0.000 2.097 416 K HA -0.166 4.154 4.320 0.000 0.000 0.205 416 K C 2.218 178.650 176.600 -0.279 0.000 1.050 416 K CA 1.463 57.571 56.287 -0.300 0.000 0.938 416 K CB -0.493 31.883 32.500 -0.208 0.000 0.718 416 K HN 0.399 nan 8.250 nan 0.000 0.442 417 R N 0.712 121.089 120.500 -0.204 0.000 2.075 417 R HA -0.062 4.278 4.340 0.000 0.000 0.232 417 R C 2.181 178.343 176.300 -0.230 0.000 1.126 417 R CA 1.280 57.268 56.100 -0.186 0.000 0.963 417 R CB -0.173 30.035 30.300 -0.153 0.000 0.858 417 R HN 0.141 nan 8.270 nan 0.000 0.435 418 A N 1.122 123.759 122.820 -0.304 0.000 1.883 418 A HA -0.261 4.059 4.320 0.000 0.000 0.217 418 A C 2.047 179.480 177.584 -0.251 0.000 1.186 418 A CA 1.855 53.727 52.037 -0.275 0.000 0.624 418 A CB -0.677 18.149 19.000 -0.290 0.000 0.822 418 A HN 0.625 nan 8.150 nan 0.000 0.444 419 E N -0.529 119.464 120.200 -0.344 0.000 2.047 419 E HA -0.183 4.167 4.350 0.000 0.000 0.191 419 E C 2.048 178.517 176.600 -0.219 0.000 0.987 419 E CA 1.971 58.180 56.400 -0.319 0.000 0.799 419 E CB -0.190 29.225 29.700 -0.476 0.000 0.752 419 E HN 0.710 nan 8.360 nan 0.000 0.449 420 T N -2.372 112.056 114.554 -0.210 0.000 3.067 420 T HA 0.067 4.417 4.350 0.000 0.000 0.257 420 T C 1.718 176.355 174.700 -0.106 0.000 1.105 420 T CA 0.661 62.674 62.100 -0.144 0.000 1.104 420 T CB 0.508 69.294 68.868 -0.136 0.000 0.925 420 T HN 0.031 nan 8.240 nan 0.000 0.498 421 V N 1.339 121.186 119.914 -0.113 0.000 2.743 421 V HA 0.112 4.232 4.120 0.000 0.000 0.237 421 V C 2.093 178.139 176.094 -0.079 0.000 1.113 421 V CA 0.945 63.194 62.300 -0.084 0.000 1.141 421 V CB 0.138 31.913 31.823 -0.080 0.000 0.873 421 V HN 0.356 nan 8.190 nan 0.000 0.486 422 D N 0.481 120.823 120.400 -0.097 0.000 2.333 422 D HA 0.116 4.756 4.640 0.000 0.000 0.208 422 D C 1.671 177.924 176.300 -0.078 0.000 0.984 422 D CA 1.198 55.150 54.000 -0.081 0.000 0.873 422 D CB 0.394 41.141 40.800 -0.088 0.000 0.935 422 D HN 0.510 nan 8.370 nan 0.000 0.521 423 G N 1.686 110.428 108.800 -0.097 0.000 2.246 423 G HA2 -0.300 3.660 3.960 0.000 0.000 0.273 423 G HA3 -0.300 3.660 3.960 0.000 0.000 0.273 423 G C 0.030 174.879 174.900 -0.083 0.000 1.055 423 G CA 0.367 45.414 45.100 -0.088 0.000 0.851 423 G HN 0.304 nan 8.290 nan 0.000 0.500 424 K N -1.249 119.088 120.400 -0.105 0.000 2.443 424 K HA 0.664 4.984 4.320 0.000 0.000 0.251 424 K C -0.361 176.175 176.600 -0.107 0.000 0.972 424 K CA -1.092 55.145 56.287 -0.083 0.000 0.833 424 K CB 2.743 35.206 32.500 -0.062 0.000 1.317 424 K HN 0.020 nan 8.250 nan 0.000 0.441 425 V N 1.928 121.811 119.914 -0.053 0.000 2.334 425 V HA 0.141 4.261 4.120 0.000 0.000 0.267 425 V C -0.806 175.314 176.094 0.044 0.000 1.040 425 V CA -0.286 62.006 62.300 -0.013 0.000 0.866 425 V CB 0.726 32.574 31.823 0.041 0.000 1.019 425 V HN 0.657 nan 8.190 nan 0.000 0.468 426 D N 3.603 124.047 120.400 0.073 0.000 2.420 426 D HA 0.227 4.867 4.640 0.000 0.000 0.255 426 D C 0.938 177.414 176.300 0.293 0.000 1.185 426 D CA -0.259 53.829 54.000 0.148 0.000 0.904 426 D CB 1.821 42.686 40.800 0.109 0.000 1.102 426 D HN 0.576 nan 8.370 nan 0.000 0.534 427 T N 0.593 115.283 114.554 0.226 0.000 3.163 427 T HA 0.122 4.472 4.350 0.000 0.000 0.252 427 T C 1.585 176.339 174.700 0.091 0.000 1.056 427 T CA -0.282 61.924 62.100 0.177 0.000 0.947 427 T CB 0.196 69.116 68.868 0.087 0.000 1.016 427 T HN 0.213 nan 8.240 nan 0.000 0.554 428 R N 1.055 121.613 120.500 0.097 0.000 2.094 428 R HA -0.095 4.245 4.340 0.000 0.000 0.239 428 R C 2.593 178.853 176.300 -0.067 0.000 1.137 428 R CA 1.868 57.975 56.100 0.011 0.000 0.943 428 R CB -0.836 29.469 30.300 0.008 0.000 0.850 428 R HN 0.535 nan 8.270 nan 0.000 0.433 429 A N 0.894 123.616 122.820 -0.163 0.000 1.933 429 A HA -0.118 4.202 4.320 0.000 0.000 0.218 429 A C 2.268 179.805 177.584 -0.078 0.000 1.175 429 A CA 1.063 52.980 52.037 -0.201 0.000 0.628 429 A CB -0.451 18.334 19.000 -0.357 0.000 0.814 429 A HN 0.293 nan 8.150 nan 0.000 0.444 430 L N -0.740 120.461 121.223 -0.038 0.000 2.017 430 L HA -0.225 4.115 4.340 0.000 0.000 0.208 430 L C 2.575 179.414 176.870 -0.053 0.000 1.073 430 L CA 1.865 56.665 54.840 -0.066 0.000 0.745 430 L CB -0.771 41.209 42.059 -0.132 0.000 0.894 430 L HN 0.464 nan 8.230 nan 0.000 0.432 431 E N -0.046 120.131 120.200 -0.038 0.000 2.160 431 E HA -0.284 4.066 4.350 0.000 0.000 0.195 431 E C 2.023 178.608 176.600 -0.025 0.000 0.991 431 E CA 1.226 57.610 56.400 -0.026 0.000 0.810 431 E CB -0.073 29.618 29.700 -0.015 0.000 0.742 431 E HN 0.462 nan 8.360 nan 0.000 0.466 432 E N 0.666 120.845 120.200 -0.035 0.000 2.153 432 E HA -0.147 4.203 4.350 0.000 0.000 0.194 432 E C 1.791 178.377 176.600 -0.025 0.000 0.988 432 E CA 1.412 57.792 56.400 -0.033 0.000 0.811 432 E CB 0.282 29.951 29.700 -0.051 0.000 0.746 432 E HN 0.257 nan 8.360 nan 0.000 0.466 433 V N -3.636 116.262 119.914 -0.026 0.000 3.621 433 V HA 0.454 4.574 4.120 0.000 0.000 0.285 433 V C 1.089 177.180 176.094 -0.005 0.000 1.346 433 V CA 0.316 62.607 62.300 -0.014 0.000 1.104 433 V CB 0.116 31.929 31.823 -0.017 0.000 0.913 433 V HN 0.263 nan 8.190 nan 0.000 0.432 434 G N 0.828 109.622 108.800 -0.009 0.000 2.149 434 G HA2 -0.203 3.757 3.960 0.000 0.000 0.235 434 G HA3 -0.203 3.757 3.960 0.000 0.000 0.235 434 G C -0.289 174.611 174.900 0.000 0.000 1.018 434 G CA 0.444 45.544 45.100 0.000 0.000 0.728 434 G HN 0.570 nan 8.290 nan 0.000 0.508 435 L N 0.622 121.831 121.223 -0.024 0.000 2.330 435 L HA 0.771 5.111 4.340 0.000 0.000 0.271 435 L C 1.142 177.970 176.870 -0.070 0.000 1.013 435 L CA -0.478 54.337 54.840 -0.041 0.000 0.816 435 L CB 1.971 43.981 42.059 -0.082 0.000 1.287 435 L HN 0.366 nan 8.230 nan 0.000 0.435 436 T N -3.053 111.462 114.554 -0.065 0.000 2.912 436 T HA 0.256 4.606 4.350 0.000 0.000 0.280 436 T C 0.746 175.343 174.700 -0.171 0.000 0.989 436 T CA -0.652 61.401 62.100 -0.079 0.000 0.995 436 T CB 1.571 70.425 68.868 -0.024 0.000 1.077 436 T HN 0.648 nan 8.240 nan 0.000 0.531 437 E N 0.277 120.367 120.200 -0.183 0.000 2.077 437 E HA -0.099 4.251 4.350 0.000 0.000 0.193 437 E C 2.404 178.903 176.600 -0.169 0.000 0.989 437 E CA 1.168 57.387 56.400 -0.301 0.000 0.800 437 E CB -0.389 29.246 29.700 -0.109 0.000 0.746 437 E HN 0.786 nan 8.360 nan 0.000 0.452 438 A N 1.033 123.822 122.820 -0.050 0.000 1.902 438 A HA -0.256 4.064 4.320 0.000 0.000 0.217 438 A C 2.014 179.613 177.584 0.025 0.000 1.181 438 A CA 1.396 53.445 52.037 0.019 0.000 0.623 438 A CB -0.409 18.622 19.000 0.051 0.000 0.818 438 A HN 0.200 nan 8.150 nan 0.000 0.443 439 Q N -0.771 119.028 119.800 -0.001 0.000 2.119 439 Q HA -0.069 4.271 4.340 0.000 0.000 0.201 439 Q C 2.391 178.265 176.000 -0.209 0.000 0.972 439 Q CA 1.275 57.079 55.803 0.002 0.000 0.847 439 Q CB -0.350 28.413 28.738 0.042 0.000 0.903 439 Q HN 0.686 nan 8.270 nan 0.000 0.433 440 A N 0.503 123.183 122.820 -0.232 0.000 1.969 440 A HA -0.228 4.092 4.320 0.000 0.000 0.218 440 A C 1.972 179.500 177.584 -0.094 0.000 1.169 440 A CA 1.371 53.257 52.037 -0.252 0.000 0.635 440 A CB -0.321 18.442 19.000 -0.395 0.000 0.810 440 A HN 0.219 nan 8.150 nan 0.000 0.445 441 Q N -0.356 119.431 119.800 -0.021 0.000 2.079 441 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 441 Q C 2.013 178.105 176.000 0.153 0.000 0.974 441 Q CA 1.939 57.816 55.803 0.122 0.000 0.840 441 Q CB -0.185 28.628 28.738 0.124 0.000 0.898 441 Q HN 0.778 nan 8.270 nan 0.000 0.430 442 E N -0.752 119.511 120.200 0.106 0.000 2.106 442 E HA -0.169 4.181 4.350 0.000 0.000 0.192 442 E C 1.870 178.509 176.600 0.064 0.000 0.984 442 E CA 0.920 57.456 56.400 0.226 0.000 0.806 442 E CB -0.011 29.921 29.700 0.386 0.000 0.750 442 E HN 0.388 nan 8.360 nan 0.000 0.458 443 M N -0.360 118.969 119.600 -0.451 0.000 2.108 443 M HA -0.215 4.265 4.480 0.000 0.000 0.261 443 M C 2.198 178.391 176.300 -0.177 0.000 1.066 443 M CA 1.603 56.438 55.300 -0.776 0.000 1.107 443 M CB -0.413 31.673 32.600 -0.857 0.000 1.356 443 M HN 0.254 nan 8.290 nan 0.000 0.406 444 Y N 0.747 120.970 120.300 -0.129 0.000 2.181 444 Y HA -0.278 4.272 4.550 0.000 0.000 0.288 444 Y C 2.581 178.502 175.900 0.034 0.000 1.146 444 Y CA 1.898 59.986 58.100 -0.021 0.000 1.164 444 Y CB -0.203 38.267 38.460 0.017 0.000 0.982 444 Y HN 0.120 nan 8.280 nan 0.000 0.515 445 R N -0.941 119.581 120.500 0.036 0.000 2.081 445 R HA -0.225 4.115 4.340 0.000 0.000 0.235 445 R C 1.739 177.978 176.300 -0.102 0.000 1.131 445 R CA 2.185 58.253 56.100 -0.054 0.000 0.960 445 R CB -0.769 29.577 30.300 0.076 0.000 0.856 445 R HN 0.483 nan 8.270 nan 0.000 0.436 446 Y N 0.240 120.538 120.300 -0.003 0.000 2.314 446 Y HA -0.008 4.542 4.550 0.000 0.000 0.294 446 Y C 2.101 178.047 175.900 0.077 0.000 1.119 446 Y CA 0.927 59.078 58.100 0.084 0.000 1.179 446 Y CB 0.165 38.729 38.460 0.174 0.000 1.025 446 Y HN 0.008 nan 8.280 nan 0.000 0.541 447 L N -1.643 119.646 121.223 0.110 0.000 2.202 447 L HA 0.019 4.359 4.340 0.000 0.000 0.205 447 L C 2.407 179.282 176.870 0.009 0.000 1.083 447 L CA 0.827 55.711 54.840 0.073 0.000 0.790 447 L CB -0.518 41.543 42.059 0.002 0.000 0.942 447 L HN 0.146 nan 8.230 nan 0.000 0.452 448 A N 0.287 123.005 122.820 -0.168 0.000 1.864 448 A HA 0.007 4.327 4.320 0.000 0.000 0.213 448 A C 2.095 179.529 177.584 -0.250 0.000 1.266 448 A CA 0.518 52.399 52.037 -0.261 0.000 0.612 448 A CB -0.371 18.274 19.000 -0.592 0.000 0.940 448 A HN 0.110 nan 8.150 nan 0.000 0.463 449 I N -0.307 120.035 120.570 -0.380 0.000 2.179 449 I HA -0.103 4.067 4.170 0.000 0.000 0.242 449 I C 1.823 177.859 176.117 -0.136 0.000 1.088 449 I CA 1.386 62.550 61.300 -0.227 0.000 1.357 449 I CB -1.800 36.065 38.000 -0.226 0.000 1.051 449 I HN 0.585 nan 8.210 nan 0.000 0.409 450 A N 2.045 124.792 122.820 -0.122 0.000 2.466 450 A HA -0.272 4.048 4.320 0.000 0.000 0.295 450 A C 0.410 177.911 177.584 -0.138 0.000 1.465 450 A CA 0.558 52.544 52.037 -0.084 0.000 0.744 450 A CB -2.725 16.259 19.000 -0.026 0.000 1.098 450 A HN 0.677 nan 8.150 nan 0.000 0.402 451 N N -1.138 117.477 118.700 -0.141 0.000 2.395 451 N HA 0.201 4.941 4.740 0.000 0.000 0.246 451 N C 0.993 176.442 175.510 -0.102 0.000 1.246 451 N CA 0.413 53.410 53.050 -0.087 0.000 0.879 451 N CB 0.114 38.557 38.487 -0.074 0.000 1.098 451 N HN 0.562 nan 8.380 nan 0.000 0.444 452 Y N 1.811 122.023 120.300 -0.147 0.000 2.102 452 Y HA -0.307 4.243 4.550 0.000 0.000 0.280 452 Y C 2.327 178.152 175.900 -0.124 0.000 1.178 452 Y CA 1.884 59.898 58.100 -0.144 0.000 1.146 452 Y CB -0.026 38.435 38.460 0.002 0.000 0.968 452 Y HN 0.646 nan 8.280 nan 0.000 0.504 453 E N -0.870 119.413 120.200 0.138 0.000 2.401 453 E HA -0.195 4.156 4.350 0.000 0.000 0.199 453 E C 0.854 177.427 176.600 -0.044 0.000 1.023 453 E CA 1.473 57.919 56.400 0.077 0.000 0.859 453 E CB -0.296 29.465 29.700 0.101 0.000 0.780 453 E HN 0.559 nan 8.360 nan 0.000 0.523 454 D N 0.781 121.094 120.400 -0.145 0.000 2.324 454 D HA 0.082 4.722 4.640 0.000 0.000 0.212 454 D C 1.962 178.225 176.300 -0.063 0.000 0.984 454 D CA 0.228 54.134 54.000 -0.156 0.000 0.885 454 D CB 0.077 40.617 40.800 -0.432 0.000 0.996 454 D HN 0.187 nan 8.370 nan 0.000 0.505 455 R N -0.149 120.112 120.500 -0.398 0.000 2.090 455 R HA 0.034 4.374 4.340 0.000 0.000 0.228 455 R C 0.041 175.964 176.300 -0.629 0.000 1.110 455 R CA 0.660 56.310 56.100 -0.750 0.000 0.973 455 R CB 0.072 29.419 30.300 -1.587 0.000 0.869 455 R HN 0.086 nan 8.270 nan 0.000 0.440 456 F N 0.017 119.831 119.950 -0.227 0.000 2.427 456 F HA 0.322 4.849 4.527 0.000 0.000 0.348 456 F C -0.203 175.541 175.800 -0.093 0.000 1.125 456 F CA -1.307 56.574 58.000 -0.199 0.000 0.989 456 F CB 1.771 40.539 39.000 -0.386 0.000 1.165 456 F HN -0.389 nan 8.300 nan 0.000 0.442 457 V N 4.485 124.488 119.914 0.148 0.000 2.313 457 V HA 0.298 4.419 4.120 0.000 0.000 0.262 457 V C -0.507 175.641 176.094 0.090 0.000 1.011 457 V CA -0.566 61.798 62.300 0.106 0.000 0.858 457 V CB 0.900 32.783 31.823 0.101 0.000 1.104 457 V HN 0.506 nan 8.190 nan 0.000 0.456 458 V N 5.902 125.865 119.914 0.083 0.000 2.347 458 V HA 0.483 4.603 4.120 0.000 0.000 0.280 458 V C -1.672 174.450 176.094 0.046 0.000 1.021 458 V CA -1.347 60.990 62.300 0.061 0.000 0.847 458 V CB 1.851 33.697 31.823 0.039 0.000 0.990 458 V HN 0.562 nan 8.190 nan 0.000 0.444 459 P HA 0.301 nan 4.420 nan 0.000 0.280 459 P C -0.263 177.042 177.300 0.009 0.000 1.272 459 P CA -0.415 62.706 63.100 0.036 0.000 0.819 459 P CB 1.413 33.148 31.700 0.058 0.000 1.122 460 S N -0.354 115.311 115.700 -0.057 0.000 2.585 460 S HA 0.088 4.558 4.470 0.000 0.000 0.273 460 S C 1.156 175.709 174.600 -0.078 0.000 1.339 460 S CA -0.231 57.876 58.200 -0.154 0.000 1.028 460 S CB -0.319 62.632 63.200 -0.416 0.000 0.906 460 S HN 0.367 nan 8.310 nan 0.000 0.528 461 S N 2.645 118.327 115.700 -0.031 0.000 2.603 461 S HA 0.120 4.590 4.470 0.000 0.000 0.220 461 S C -0.147 174.524 174.600 0.119 0.000 0.967 461 S CA -0.098 58.139 58.200 0.063 0.000 0.920 461 S CB -0.489 62.751 63.200 0.066 0.000 0.773 461 S HN 0.852 nan 8.310 nan 0.000 0.529 462 H N 1.046 120.135 119.070 0.031 0.000 2.680 462 H HA -0.115 4.441 4.556 0.000 0.000 0.328 462 H C 0.774 176.121 175.328 0.031 0.000 1.139 462 H CA 0.460 56.525 56.048 0.028 0.000 1.124 462 H CB -0.977 28.797 29.762 0.019 0.000 1.584 462 H HN 0.459 nan 8.280 nan 0.000 0.410 463 R N 0.996 121.546 120.500 0.083 0.000 2.341 463 R HA -0.106 4.234 4.340 0.000 0.000 0.213 463 R C 1.990 178.338 176.300 0.081 0.000 1.082 463 R CA 1.215 57.361 56.100 0.078 0.000 1.017 463 R CB 0.175 30.512 30.300 0.062 0.000 0.860 463 R HN 0.598 nan 8.270 nan 0.000 0.473 464 E N 1.140 121.399 120.200 0.098 0.000 2.299 464 E HA -0.067 4.283 4.350 0.000 0.000 0.193 464 E C 0.534 177.181 176.600 0.079 0.000 0.998 464 E CA 0.326 56.781 56.400 0.091 0.000 0.851 464 E CB -0.120 29.640 29.700 0.101 0.000 0.795 464 E HN 0.250 nan 8.360 nan 0.000 0.492 465 L N 1.242 122.516 121.223 0.085 0.000 2.453 465 L HA 0.199 4.539 4.340 0.000 0.000 0.272 465 L C 1.079 177.971 176.870 0.035 0.000 1.182 465 L CA 0.395 55.264 54.840 0.049 0.000 0.858 465 L CB 0.561 42.640 42.059 0.034 0.000 1.120 465 L HN 0.265 nan 8.230 nan 0.000 0.474 466 A N 2.624 125.457 122.820 0.021 0.000 2.861 466 A HA -0.228 4.092 4.320 0.000 0.000 0.261 466 A C 0.525 178.121 177.584 0.020 0.000 1.351 466 A CA 1.638 53.684 52.037 0.015 0.000 0.904 466 A CB -1.464 17.542 19.000 0.009 0.000 1.076 466 A HN 0.867 nan 8.150 nan 0.000 0.729 467 R N -1.685 118.834 120.500 0.031 0.000 2.906 467 R HA 0.628 4.968 4.340 0.000 0.000 0.258 467 R C -0.861 175.467 176.300 0.046 0.000 1.156 467 R CA -0.857 55.264 56.100 0.035 0.000 0.996 467 R CB 0.939 31.263 30.300 0.040 0.000 1.259 467 R HN 0.363 nan 8.270 nan 0.000 0.462 468 E N 0.774 121.006 120.200 0.052 0.000 2.546 468 E HA 0.227 4.577 4.350 0.000 0.000 0.227 468 E C 0.018 176.676 176.600 0.096 0.000 1.009 468 E CA -0.247 56.198 56.400 0.076 0.000 0.813 468 E CB 1.500 31.242 29.700 0.071 0.000 1.269 468 E HN 0.690 nan 8.360 nan 0.000 0.432 469 A N 2.926 125.811 122.820 0.108 0.000 1.972 469 A HA -0.202 4.118 4.320 0.000 0.000 0.219 469 A C 1.678 179.347 177.584 0.142 0.000 1.169 469 A CA 1.039 53.142 52.037 0.110 0.000 0.635 469 A CB -0.309 18.756 19.000 0.109 0.000 0.810 469 A HN 0.591 nan 8.150 nan 0.000 0.446 470 F N 1.544 121.510 119.950 0.027 0.000 2.031 470 F HA -0.074 4.453 4.527 0.000 0.000 0.295 470 F C -0.348 175.472 175.800 0.033 0.000 1.133 470 F CA 1.925 59.942 58.000 0.028 0.000 1.188 470 F CB -0.889 38.125 39.000 0.022 0.000 0.974 470 F HN 0.177 nan 8.300 nan 0.000 0.473 471 P HA -0.215 nan 4.420 nan 0.000 0.220 471 P C 1.346 178.615 177.300 -0.052 0.000 1.148 471 P CA 1.773 64.848 63.100 -0.042 0.000 0.803 471 P CB -0.240 31.491 31.700 0.051 0.000 0.782 472 E N 0.925 121.121 120.200 -0.006 0.000 2.072 472 E HA -0.194 4.156 4.350 0.000 0.000 0.191 472 E C 2.274 178.866 176.600 -0.014 0.000 0.985 472 E CA 1.045 57.452 56.400 0.012 0.000 0.801 472 E CB -0.227 29.494 29.700 0.036 0.000 0.750 472 E HN 0.106 nan 8.360 nan 0.000 0.452 473 K N 0.422 120.789 120.400 -0.055 0.000 2.032 473 K HA -0.209 4.111 4.320 0.000 0.000 0.209 473 K C 1.645 178.189 176.600 -0.092 0.000 1.048 473 K CA 1.800 58.042 56.287 -0.074 0.000 0.927 473 K CB -0.188 32.252 32.500 -0.100 0.000 0.712 473 K HN 0.078 nan 8.250 nan 0.000 0.441 474 N N -0.055 118.539 118.700 -0.176 0.000 2.244 474 N HA -0.072 4.668 4.740 0.000 0.000 0.183 474 N C 1.554 177.105 175.510 0.068 0.000 1.016 474 N CA 1.527 54.507 53.050 -0.117 0.000 0.866 474 N CB 0.015 38.351 38.487 -0.251 0.000 0.980 474 N HN 0.493 nan 8.380 nan 0.000 0.430 475 G N -0.235 108.616 108.800 0.085 0.000 3.274 475 G HA2 0.083 4.043 3.960 0.000 0.000 0.250 475 G HA3 0.083 4.043 3.960 0.000 0.000 0.250 475 G C 0.473 175.540 174.900 0.278 0.000 1.024 475 G CA -0.125 45.116 45.100 0.235 0.000 0.840 475 G HN 0.403 nan 8.290 nan 0.000 0.522 476 C N -0.446 118.929 119.300 0.125 0.000 2.652 476 C HA 0.692 5.152 4.460 0.000 0.000 0.412 476 C C 1.886 176.838 174.990 -0.062 0.000 1.294 476 C CA 0.397 59.452 59.018 0.062 0.000 2.127 476 C CB 0.462 28.218 27.740 0.028 0.000 2.691 476 C HN 1.304 nan 8.230 nan 0.000 0.615 477 G N 1.475 110.210 108.800 -0.108 0.000 2.258 477 G HA2 -0.226 3.734 3.960 0.000 0.000 0.233 477 G HA3 -0.226 3.734 3.960 0.000 0.000 0.233 477 G C -0.115 174.564 174.900 -0.369 0.000 1.006 477 G CA 0.236 45.183 45.100 -0.255 0.000 0.620 477 G HN 0.806 nan 8.290 nan 0.000 0.511 478 F N 3.283 123.057 119.950 -0.294 0.000 2.651 478 F HA 0.397 4.924 4.527 0.000 0.000 0.347 478 F C 1.628 177.031 175.800 -0.662 0.000 1.284 478 F CA 0.760 58.394 58.000 -0.610 0.000 1.175 478 F CB 0.542 39.209 39.000 -0.555 0.000 1.542 478 F HN 0.107 nan 8.300 nan 0.000 0.661 479 T N -0.981 113.324 114.554 -0.414 0.000 4.099 479 T HA 0.078 4.428 4.350 0.000 0.000 0.223 479 T C 1.010 175.625 174.700 -0.141 0.000 0.968 479 T CA -0.271 61.678 62.100 -0.252 0.000 0.966 479 T CB -0.867 67.896 68.868 -0.175 0.000 1.328 479 T HN 0.244 nan 8.240 nan 0.000 0.783 480 F N 1.712 121.699 119.950 0.061 0.000 2.558 480 F HA 0.344 4.871 4.527 0.000 0.000 0.298 480 F C 1.950 177.767 175.800 0.028 0.000 1.119 480 F CA -0.348 57.679 58.000 0.045 0.000 1.451 480 F CB -0.689 38.341 39.000 0.050 0.000 1.091 480 F HN 0.679 nan 8.300 nan 0.000 0.563 481 G N 1.213 110.116 108.800 0.171 0.000 2.683 481 G HA2 -0.210 3.750 3.960 0.000 0.000 0.234 481 G HA3 -0.210 3.750 3.960 0.000 0.000 0.234 481 G C 0.344 175.333 174.900 0.149 0.000 1.135 481 G CA 0.190 45.363 45.100 0.122 0.000 0.975 481 G HN 0.379 nan 8.290 nan 0.000 0.511 482 D N -0.364 120.133 120.400 0.162 0.000 2.347 482 D HA 0.272 4.912 4.640 0.000 0.000 0.215 482 D C 2.041 178.438 176.300 0.162 0.000 0.976 482 D CA 0.972 55.074 54.000 0.171 0.000 0.884 482 D CB -0.508 40.407 40.800 0.191 0.000 0.915 482 D HN 1.706 nan 8.370 nan 0.000 0.526 483 G N -0.575 108.320 108.800 0.159 0.000 2.187 483 G HA2 -0.361 3.599 3.960 0.000 0.000 0.261 483 G HA3 -0.361 3.599 3.960 0.000 0.000 0.261 483 G C 0.922 175.867 174.900 0.074 0.000 1.000 483 G CA 0.518 45.688 45.100 0.116 0.000 0.718 483 G HN 0.481 nan 8.290 nan 0.000 0.519 484 C N -0.221 119.158 119.300 0.131 0.000 3.070 484 C HA 0.380 4.840 4.460 0.000 0.000 0.280 484 C C 1.261 176.273 174.990 0.037 0.000 1.264 484 C CA -0.705 58.342 59.018 0.049 0.000 1.690 484 C CB -0.654 27.089 27.740 0.005 0.000 2.049 484 C HN 0.591 nan 8.230 nan 0.000 0.636 485 H N -0.058 119.014 119.070 0.004 0.000 2.690 485 H HA 0.451 5.007 4.556 0.000 0.000 0.365 485 H C 1.419 176.746 175.328 -0.001 0.000 1.142 485 H CA 1.829 57.881 56.048 0.007 0.000 1.417 485 H CB 0.186 29.957 29.762 0.015 0.000 1.446 485 H HN 0.329 nan 8.280 nan 0.000 0.599 486 G N 0.578 109.438 108.800 0.100 0.000 2.195 486 G HA2 -0.255 3.705 3.960 0.000 0.000 0.246 486 G HA3 -0.255 3.705 3.960 0.000 0.000 0.246 486 G C 0.031 174.941 174.900 0.017 0.000 0.984 486 G CA 0.255 45.388 45.100 0.055 0.000 0.633 486 G HN 1.018 nan 8.290 nan 0.000 0.525 487 S N -1.076 114.626 115.700 0.003 0.000 2.588 487 S HA 0.715 5.186 4.470 0.000 0.000 0.275 487 S C -0.075 174.518 174.600 -0.012 0.000 1.130 487 S CA 0.039 58.236 58.200 -0.004 0.000 0.855 487 S CB 2.291 65.490 63.200 -0.001 0.000 1.116 487 S HN -0.122 nan 8.310 nan 0.000 0.472 488 D N 1.462 121.858 120.400 -0.006 0.000 2.301 488 D HA 0.105 4.745 4.640 0.000 0.000 0.206 488 D C 0.790 177.094 176.300 0.005 0.000 0.979 488 D CA 1.132 55.128 54.000 -0.007 0.000 0.874 488 D CB -0.153 40.643 40.800 -0.007 0.000 0.968 488 D HN 0.817 nan 8.370 nan 0.000 0.510 489 T N -0.661 113.905 114.554 0.019 0.000 2.870 489 T HA 0.197 4.547 4.350 0.000 0.000 0.300 489 T C 1.047 175.774 174.700 0.046 0.000 0.989 489 T CA -0.402 61.725 62.100 0.044 0.000 1.139 489 T CB 1.801 70.711 68.868 0.070 0.000 0.920 489 T HN -0.110 nan 8.240 nan 0.000 0.537 490 K N 1.304 121.738 120.400 0.057 0.000 2.228 490 K HA 0.075 4.395 4.320 0.000 0.000 0.202 490 K C 0.638 177.264 176.600 0.043 0.000 1.051 490 K CA 0.189 56.498 56.287 0.038 0.000 0.960 490 K CB -0.097 32.426 32.500 0.038 0.000 0.743 490 K HN 0.682 nan 8.250 nan 0.000 0.458 491 F N 3.344 123.290 119.950 -0.007 0.000 2.607 491 F HA -0.068 4.459 4.527 0.000 0.000 0.374 491 F C 0.005 175.796 175.800 -0.015 0.000 1.104 491 F CA 0.000 57.997 58.000 -0.006 0.000 1.296 491 F CB 0.279 39.275 39.000 -0.006 0.000 1.085 491 F HN 0.146 nan 8.300 nan 0.000 0.584 492 N N 4.071 122.089 118.700 -1.137 0.000 2.371 492 N HA 0.266 5.006 4.740 0.000 0.000 0.280 492 N C -0.403 174.565 175.510 -0.903 0.000 1.084 492 N CA -0.932 51.656 53.050 -0.771 0.000 0.892 492 N CB 1.197 39.474 38.487 -0.350 0.000 1.653 492 N HN 0.552 nan 8.380 nan 0.000 0.480 493 L N 0.083 120.972 121.223 -0.557 0.000 2.079 493 L HA -0.031 4.309 4.340 0.000 0.000 0.210 493 L C 1.098 177.982 176.870 0.024 0.000 1.081 493 L CA 1.399 56.092 54.840 -0.246 0.000 0.752 493 L CB -0.436 41.533 42.059 -0.150 0.000 0.896 493 L HN 0.644 nan 8.230 nan 0.000 0.433 494 F N -0.437 119.429 119.950 -0.140 0.000 2.816 494 F HA 0.000 4.527 4.527 0.000 0.000 0.302 494 F C 0.930 176.674 175.800 -0.093 0.000 1.178 494 F CA -0.325 57.624 58.000 -0.084 0.000 1.421 494 F CB -0.306 38.662 39.000 -0.053 0.000 1.114 494 F HN 0.236 nan 8.300 nan 0.000 0.573 495 N N 1.289 119.998 118.700 0.016 0.000 2.688 495 N HA -0.238 4.502 4.740 0.000 0.000 0.258 495 N C -0.489 175.022 175.510 0.002 0.000 1.016 495 N CA 0.689 53.722 53.050 -0.028 0.000 0.747 495 N CB -0.840 37.655 38.487 0.013 0.000 0.895 495 N HN 0.257 nan 8.380 nan 0.000 0.543 496 S N 0.016 115.713 115.700 -0.004 0.000 2.806 496 S HA 0.862 5.332 4.470 0.000 0.000 0.315 496 S C -0.456 174.144 174.600 0.000 0.000 1.127 496 S CA -0.719 57.493 58.200 0.021 0.000 0.918 496 S CB 1.203 64.444 63.200 0.069 0.000 1.240 496 S HN 0.402 nan 8.310 nan 0.000 0.552 497 R N 0.209 120.720 120.500 0.019 0.000 2.740 497 R HA 0.446 4.786 4.340 0.000 0.000 0.273 497 R C -0.983 175.333 176.300 0.027 0.000 0.998 497 R CA -0.886 55.220 56.100 0.010 0.000 0.900 497 R CB 1.386 31.689 30.300 0.007 0.000 1.223 497 R HN 0.566 nan 8.270 nan 0.000 0.466 498 R N 1.676 122.176 120.500 -0.001 0.000 2.449 498 R HA 0.070 4.410 4.340 0.000 0.000 0.296 498 R C 1.046 177.364 176.300 0.030 0.000 1.047 498 R CA 0.164 56.257 56.100 -0.013 0.000 1.018 498 R CB 0.353 30.577 30.300 -0.127 0.000 0.962 498 R HN 0.571 nan 8.270 nan 0.000 0.428 499 I N 1.860 122.493 120.570 0.104 0.000 2.361 499 I HA -0.255 3.915 4.170 0.000 0.000 0.251 499 I C 1.165 177.317 176.117 0.058 0.000 1.133 499 I CA 1.265 62.621 61.300 0.093 0.000 1.413 499 I CB -0.253 37.837 38.000 0.151 0.000 1.073 499 I HN 0.617 nan 8.210 nan 0.000 0.424 500 D N 0.646 121.089 120.400 0.071 0.000 2.561 500 D HA 0.344 4.984 4.640 0.000 0.000 0.232 500 D C 0.125 176.426 176.300 0.002 0.000 1.198 500 D CA -0.100 53.928 54.000 0.047 0.000 0.826 500 D CB 0.048 40.902 40.800 0.090 0.000 0.992 500 D HN 0.197 nan 8.370 nan 0.000 0.490 501 A N -0.000 122.817 122.820 -0.005 0.000 2.532 501 A HA 0.668 4.988 4.320 0.000 0.000 0.290 501 A C -1.171 176.419 177.584 0.010 0.000 1.143 501 A CA -0.851 51.183 52.037 -0.004 0.000 0.728 501 A CB 1.358 20.343 19.000 -0.026 0.000 1.317 501 A HN 0.123 nan 8.150 nan 0.000 0.414 502 I N 1.450 122.033 120.570 0.022 0.000 2.328 502 I HA 0.238 4.408 4.170 0.000 0.000 0.287 502 I C 0.007 176.136 176.117 0.020 0.000 1.012 502 I CA 0.114 61.431 61.300 0.029 0.000 1.195 502 I CB 0.667 38.698 38.000 0.051 0.000 1.350 502 I HN 0.870 nan 8.210 nan 0.000 0.464 503 D N 4.216 124.625 120.400 0.015 0.000 2.301 503 D HA 0.017 4.657 4.640 0.000 0.000 0.206 503 D C 0.528 176.837 176.300 0.015 0.000 0.979 503 D CA 0.772 54.779 54.000 0.013 0.000 0.874 503 D CB 0.690 41.495 40.800 0.009 0.000 0.968 503 D HN 0.229 nan 8.370 nan 0.000 0.510 504 V N 2.219 122.143 119.914 0.016 0.000 2.405 504 V HA 0.176 4.296 4.120 0.000 0.000 0.264 504 V C 0.583 176.688 176.094 0.018 0.000 1.048 504 V CA -0.310 61.999 62.300 0.016 0.000 0.966 504 V CB 0.474 32.306 31.823 0.015 0.000 1.015 504 V HN 0.230 nan 8.190 nan 0.000 0.477 505 T N 2.116 116.679 114.554 0.016 0.000 2.907 505 T HA 0.294 4.644 4.350 0.000 0.000 0.298 505 T C 0.398 175.106 174.700 0.013 0.000 1.017 505 T CA -0.419 61.690 62.100 0.015 0.000 1.118 505 T CB 1.321 70.197 68.868 0.013 0.000 0.948 505 T HN 0.605 nan 8.240 nan 0.000 0.531 506 S N 1.491 117.198 115.700 0.012 0.000 2.549 506 S HA 0.146 4.616 4.470 0.000 0.000 0.283 506 S C 0.822 175.426 174.600 0.007 0.000 1.320 506 S CA -0.659 57.546 58.200 0.009 0.000 1.058 506 S CB 0.027 63.230 63.200 0.006 0.000 0.882 506 S HN 0.670 nan 8.310 nan 0.000 0.498 507 K N 3.086 123.490 120.400 0.006 0.000 2.399 507 K HA 0.152 4.472 4.320 0.000 0.000 0.204 507 K C 0.797 177.399 176.600 0.002 0.000 1.023 507 K CA 0.038 56.328 56.287 0.004 0.000 1.127 507 K CB -0.050 32.453 32.500 0.005 0.000 0.856 507 K HN 0.817 nan 8.250 nan 0.000 0.514 508 T N 0.000 114.555 114.554 0.001 0.000 3.816 508 T HA 0.000 4.350 4.350 0.000 0.000 0.228 508 T CA 0.000 62.100 62.100 -0.001 0.000 1.349 508 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 508 T HN 0.000 nan 8.240 nan 0.000 0.658