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 3iw8_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSX XYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKSQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDSE LKILDFGXXX XXXXXXXXXX ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSLESRDLL IDEWKSLTYD EVISFVPPP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.626 176.600 0.044 0.000 1.382 4 E CA 0.000 56.417 56.400 0.029 0.000 0.976 4 E CB 0.000 29.720 29.700 0.033 0.000 0.812 5 R N 2.934 123.475 120.500 0.069 0.000 2.489 5 R HA 0.169 4.589 4.340 0.132 0.000 0.287 5 R C -2.073 174.289 176.300 0.102 0.000 1.053 5 R CA -0.948 55.222 56.100 0.116 0.000 1.036 5 R CB 0.151 30.537 30.300 0.143 0.000 0.966 5 R HN 0.156 nan 8.270 nan 0.000 0.432 6 P HA 0.043 nan 4.420 nan 0.000 0.272 6 P C -0.840 176.493 177.300 0.054 0.000 1.230 6 P CA -0.191 62.884 63.100 -0.042 0.000 0.788 6 P CB 0.600 32.141 31.700 -0.266 0.000 0.949 7 T N 2.308 116.865 114.554 0.006 0.000 2.814 7 T HA 0.278 4.707 4.350 0.132 0.000 0.297 7 T C 0.128 174.849 174.700 0.036 0.000 0.956 7 T CA 0.310 62.465 62.100 0.092 0.000 1.123 7 T CB -0.337 68.568 68.868 0.063 0.000 0.902 7 T HN 0.120 nan 8.240 nan 0.000 0.528 8 F N 2.536 122.482 119.950 -0.006 0.000 2.403 8 F HA 0.567 5.173 4.527 0.132 0.000 0.326 8 F C 0.123 175.965 175.800 0.069 0.000 1.081 8 F CA -0.994 56.979 58.000 -0.044 0.000 1.041 8 F CB 0.991 39.952 39.000 -0.064 0.000 1.234 8 F HN 0.584 nan 8.300 nan 0.000 0.503 9 Y N -0.735 119.657 120.300 0.155 0.000 2.545 9 Y HA 0.773 5.403 4.550 0.133 0.000 0.348 9 Y C -1.055 174.943 175.900 0.163 0.000 1.002 9 Y CA -1.729 56.448 58.100 0.127 0.000 1.039 9 Y CB 1.176 39.675 38.460 0.065 0.000 1.271 9 Y HN 0.474 nan 8.280 nan 0.000 0.467 10 R N 2.300 122.977 120.500 0.295 0.000 2.540 10 R HA 0.528 4.947 4.340 0.132 0.000 0.287 10 R C -1.292 175.186 176.300 0.296 0.000 0.980 10 R CA -1.000 55.235 56.100 0.226 0.000 0.966 10 R CB 1.930 32.339 30.300 0.182 0.000 1.106 10 R HN 0.895 nan 8.270 nan 0.000 0.480 11 Q N 1.268 121.224 119.800 0.260 0.000 2.327 11 Q HA 0.105 4.525 4.340 0.132 0.000 0.265 11 Q C -1.654 174.464 176.000 0.195 0.000 0.993 11 Q CA -0.490 55.453 55.803 0.234 0.000 0.885 11 Q CB 2.302 31.211 28.738 0.285 0.000 1.379 11 Q HN 0.583 nan 8.270 nan 0.000 0.408 12 E N 4.028 124.310 120.200 0.137 0.000 2.223 12 E HA 0.428 4.858 4.350 0.132 0.000 0.282 12 E C -1.339 175.282 176.600 0.034 0.000 1.046 12 E CA 0.019 56.491 56.400 0.120 0.000 0.857 12 E CB 0.534 30.292 29.700 0.097 0.000 1.055 12 E HN 0.475 nan 8.360 nan 0.000 0.409 13 L N 3.938 125.159 121.223 -0.003 0.000 2.505 13 L HA 0.298 4.717 4.340 0.132 0.000 0.259 13 L C -0.034 176.801 176.870 -0.059 0.000 0.952 13 L CA -1.013 53.697 54.840 -0.216 0.000 0.840 13 L CB 1.959 43.587 42.059 -0.718 0.000 1.358 13 L HN 0.572 nan 8.230 nan 0.000 0.409 14 N N 2.678 121.357 118.700 -0.035 0.000 2.721 14 N HA -0.206 4.613 4.740 0.132 0.000 0.249 14 N C -0.189 175.413 175.510 0.153 0.000 1.072 14 N CA 1.190 54.298 53.050 0.096 0.000 0.710 14 N CB -0.472 38.140 38.487 0.208 0.000 0.993 14 N HN 0.769 nan 8.380 nan 0.000 0.547 15 K N -3.933 116.534 120.400 0.112 0.000 3.446 15 K HA -0.191 4.208 4.320 0.132 0.000 0.312 15 K C 0.426 177.106 176.600 0.133 0.000 1.329 15 K CA 1.752 58.100 56.287 0.102 0.000 0.935 15 K CB -2.394 30.152 32.500 0.077 0.000 1.281 15 K HN 0.751 nan 8.250 nan 0.000 0.457 16 T N -2.370 112.313 114.554 0.215 0.000 2.883 16 T HA 0.724 5.154 4.350 0.132 0.000 0.296 16 T C -0.187 174.712 174.700 0.333 0.000 1.117 16 T CA -1.066 61.175 62.100 0.235 0.000 1.006 16 T CB 1.821 70.812 68.868 0.205 0.000 1.191 16 T HN -0.007 nan 8.240 nan 0.000 0.508 17 I N 2.088 122.816 120.570 0.263 0.000 2.291 17 I HA 0.334 4.584 4.170 0.132 0.000 0.292 17 I C -0.611 175.733 176.117 0.378 0.000 1.064 17 I CA -0.317 61.156 61.300 0.289 0.000 1.269 17 I CB -0.100 38.010 38.000 0.183 0.000 1.418 17 I HN 0.534 nan 8.210 nan 0.000 0.485 18 W N 5.683 127.074 121.300 0.151 0.000 2.261 18 W HA 0.402 5.141 4.660 0.132 0.000 0.323 18 W C 0.558 177.142 176.519 0.108 0.000 1.243 18 W CA -0.529 56.942 57.345 0.211 0.000 1.210 18 W CB 0.379 29.951 29.460 0.187 0.000 1.149 18 W HN 0.383 nan 8.180 nan 0.000 0.562 19 E N 2.655 123.005 120.200 0.250 0.000 2.279 19 E HA 0.446 4.876 4.350 0.132 0.000 0.252 19 E C -1.422 175.257 176.600 0.132 0.000 0.894 19 E CA -0.481 56.010 56.400 0.150 0.000 0.785 19 E CB 1.135 30.936 29.700 0.169 0.000 1.237 19 E HN 0.326 nan 8.360 nan 0.000 0.418 20 V N 1.299 121.124 119.914 -0.149 0.000 2.962 20 V HA 0.714 4.913 4.120 0.132 0.000 0.313 20 V C -2.822 172.730 176.094 -0.903 0.000 1.099 20 V CA -2.806 59.169 62.300 -0.541 0.000 0.971 20 V CB 1.677 33.293 31.823 -0.345 0.000 1.028 20 V HN 0.466 nan 8.190 nan 0.000 0.430 21 P HA 0.153 nan 4.420 nan 0.000 0.266 21 P C 0.561 177.612 177.300 -0.415 0.000 1.193 21 P CA 0.310 62.811 63.100 -0.998 0.000 0.770 21 P CB 0.422 31.547 31.700 -0.959 0.000 0.836 22 E N 2.245 122.323 120.200 -0.203 0.000 2.267 22 E HA -0.250 4.180 4.350 0.132 0.000 0.197 22 E C 1.851 178.411 176.600 -0.067 0.000 0.998 22 E CA 0.795 57.230 56.400 0.059 0.000 0.830 22 E CB -0.141 29.561 29.700 0.002 0.000 0.751 22 E HN 0.489 nan 8.360 nan 0.000 0.491 23 R N 0.383 120.696 120.500 -0.312 0.000 2.152 23 R HA -0.126 4.293 4.340 0.132 0.000 0.232 23 R C 0.186 176.205 176.300 -0.469 0.000 1.117 23 R CA 0.914 56.746 56.100 -0.447 0.000 0.981 23 R CB -0.449 29.458 30.300 -0.655 0.000 0.870 23 R HN 0.133 nan 8.270 nan 0.000 0.451 24 Y N 2.191 122.452 120.300 -0.065 0.000 2.425 24 Y HA 0.269 4.899 4.550 0.133 0.000 0.347 24 Y C 0.244 176.234 175.900 0.150 0.000 0.976 24 Y CA -0.940 57.160 58.100 0.000 0.000 1.190 24 Y CB 0.994 39.433 38.460 -0.036 0.000 1.136 24 Y HN -0.012 nan 8.280 nan 0.000 0.517 25 Q N 2.418 122.384 119.800 0.276 0.000 2.297 25 Q HA 0.299 4.718 4.340 0.132 0.000 0.268 25 Q C -0.206 175.932 176.000 0.229 0.000 1.045 25 Q CA -0.850 55.098 55.803 0.241 0.000 0.861 25 Q CB 1.686 30.543 28.738 0.199 0.000 1.344 25 Q HN 0.746 nan 8.270 nan 0.000 0.452 26 N N 0.345 119.137 118.700 0.153 0.000 2.727 26 N HA -0.200 4.619 4.740 0.132 0.000 0.251 26 N C -0.911 174.658 175.510 0.099 0.000 1.040 26 N CA 0.296 53.408 53.050 0.103 0.000 0.712 26 N CB -1.543 36.998 38.487 0.090 0.000 0.912 26 N HN 0.372 nan 8.380 nan 0.000 0.545 27 L N 0.506 121.789 121.223 0.101 0.000 2.462 27 L HA 0.198 4.617 4.340 0.132 0.000 0.272 27 L C 0.848 177.691 176.870 -0.044 0.000 1.166 27 L CA 0.769 55.626 54.840 0.028 0.000 0.880 27 L CB 1.065 43.121 42.059 -0.005 0.000 1.142 27 L HN 0.305 nan 8.230 nan 0.000 0.473 28 S N 5.455 121.121 115.700 -0.055 0.000 2.774 28 S HA 0.584 5.134 4.470 0.132 0.000 0.297 28 S C -2.642 171.910 174.600 -0.081 0.000 1.143 28 S CA -1.444 56.721 58.200 -0.059 0.000 1.090 28 S CB 1.058 64.251 63.200 -0.012 0.000 1.019 28 S HN 0.251 nan 8.310 nan 0.000 0.482 29 P HA 0.061 nan 4.420 nan 0.000 0.264 29 P C 0.281 177.561 177.300 -0.033 0.000 1.193 29 P CA -0.104 62.931 63.100 -0.109 0.000 0.763 29 P CB 0.606 32.240 31.700 -0.110 0.000 0.810 30 V N 0.790 120.705 119.914 0.001 0.000 3.111 30 V HA 0.728 4.927 4.120 0.132 0.000 0.343 30 V C 0.337 176.462 176.094 0.051 0.000 1.417 30 V CA 0.074 62.392 62.300 0.030 0.000 1.142 30 V CB 0.009 31.860 31.823 0.046 0.000 1.114 30 V HN 0.730 nan 8.190 nan 0.000 0.520 31 G N -0.976 107.855 108.800 0.050 0.000 2.352 31 G HA2 0.453 4.493 3.960 0.132 0.000 0.303 31 G HA3 0.453 4.493 3.960 0.132 0.000 0.303 31 G C -1.152 173.796 174.900 0.079 0.000 1.593 31 G CA 0.124 45.263 45.100 0.065 0.000 0.963 31 G HN 0.261 nan 8.290 nan 0.000 0.685 36 G N 0.226 108.955 108.800 -0.118 0.000 2.384 36 G HA2 0.600 4.639 3.960 0.132 0.000 0.300 36 G HA3 0.600 4.639 3.960 0.132 0.000 0.300 36 G C -0.669 174.214 174.900 -0.029 0.000 1.582 36 G CA 0.227 45.251 45.100 -0.126 0.000 0.875 36 G HN 1.696 nan 8.290 nan 0.000 0.628 37 S N -0.898 114.816 115.700 0.024 0.000 2.578 37 S HA 0.822 5.371 4.470 0.132 0.000 0.283 37 S C -0.238 174.549 174.600 0.312 0.000 1.195 37 S CA -0.746 57.561 58.200 0.178 0.000 1.050 37 S CB 1.975 65.342 63.200 0.279 0.000 1.012 37 S HN 1.221 nan 8.310 nan 0.000 0.511 38 V N 1.425 121.504 119.914 0.275 0.000 2.604 38 V HA 0.506 4.705 4.120 0.132 0.000 0.305 38 V C -0.358 175.830 176.094 0.156 0.000 1.043 38 V CA -0.723 61.736 62.300 0.265 0.000 0.888 38 V CB 1.299 33.207 31.823 0.142 0.000 0.995 38 V HN 1.176 nan 8.190 nan 0.000 0.429 39 C N 3.035 122.408 119.300 0.122 0.000 2.561 39 C HA 0.871 5.410 4.460 0.132 0.000 0.319 39 C C 0.727 175.739 174.990 0.037 0.000 1.198 39 C CA -0.887 58.101 59.018 -0.051 0.000 1.665 39 C CB 1.287 28.844 27.740 -0.304 0.000 2.258 39 C HN 1.018 nan 8.230 nan 0.000 0.493 40 A N 1.751 124.588 122.820 0.029 0.000 2.354 40 A HA 0.821 5.220 4.320 0.132 0.000 0.269 40 A C 0.067 177.701 177.584 0.083 0.000 1.109 40 A CA 0.177 52.252 52.037 0.064 0.000 0.800 40 A CB 0.327 19.366 19.000 0.065 0.000 1.045 40 A HN 1.519 nan 8.150 nan 0.000 0.489 41 A N 0.876 123.772 122.820 0.126 0.000 2.583 41 A HA 0.763 5.163 4.320 0.132 0.000 0.289 41 A C -1.417 176.326 177.584 0.265 0.000 1.151 41 A CA -0.450 51.698 52.037 0.184 0.000 0.695 41 A CB 0.896 20.013 19.000 0.195 0.000 1.290 41 A HN 1.457 nan 8.150 nan 0.000 0.419 42 F N 1.055 121.083 119.950 0.131 0.000 2.467 42 F HA 0.555 5.161 4.527 0.132 0.000 0.336 42 F C -0.621 175.263 175.800 0.139 0.000 1.123 42 F CA -0.878 57.190 58.000 0.112 0.000 0.964 42 F CB 1.569 40.608 39.000 0.066 0.000 1.136 42 F HN 0.513 nan 8.300 nan 0.000 0.447 43 D N 3.829 123.883 120.400 -0.577 0.000 2.411 43 D HA 0.114 4.834 4.640 0.132 0.000 0.225 43 D C 1.208 177.011 176.300 -0.829 0.000 1.156 43 D CA 0.098 53.815 54.000 -0.472 0.000 0.874 43 D CB 1.177 41.875 40.800 -0.170 0.000 1.034 43 D HN 0.678 nan 8.370 nan 0.000 0.502 44 T N 1.293 115.516 114.554 -0.551 0.000 2.962 44 T HA -0.175 4.255 4.350 0.132 0.000 0.270 44 T C 1.693 176.253 174.700 -0.234 0.000 1.088 44 T CA 0.782 62.693 62.100 -0.314 0.000 1.127 44 T CB 0.047 68.881 68.868 -0.056 0.000 0.883 44 T HN 0.158 nan 8.240 nan 0.000 0.493 45 K N 2.073 122.307 120.400 -0.276 0.000 2.057 45 K HA -0.047 4.352 4.320 0.132 0.000 0.206 45 K C 2.346 178.856 176.600 -0.150 0.000 1.050 45 K CA 2.098 58.266 56.287 -0.198 0.000 0.935 45 K CB -0.792 31.571 32.500 -0.228 0.000 0.715 45 K HN 0.619 nan 8.250 nan 0.000 0.439 46 T N -4.772 109.672 114.554 -0.183 0.000 3.015 46 T HA 0.251 4.681 4.350 0.132 0.000 0.250 46 T C 1.328 175.967 174.700 -0.100 0.000 1.057 46 T CA 0.387 62.418 62.100 -0.115 0.000 1.066 46 T CB 0.172 68.984 68.868 -0.092 0.000 0.959 46 T HN 0.300 nan 8.240 nan 0.000 0.488 47 G N 1.506 110.179 108.800 -0.212 0.000 2.143 47 G HA2 -0.189 3.850 3.960 0.132 0.000 0.248 47 G HA3 -0.189 3.850 3.960 0.132 0.000 0.248 47 G C -0.161 174.720 174.900 -0.032 0.000 0.991 47 G CA 0.260 45.298 45.100 -0.104 0.000 0.689 47 G HN 0.647 nan 8.290 nan 0.000 0.522 48 L N -0.253 120.866 121.223 -0.173 0.000 2.334 48 L HA 0.614 5.033 4.340 0.132 0.000 0.275 48 L C 1.126 178.014 176.870 0.030 0.000 1.036 48 L CA -1.185 53.663 54.840 0.014 0.000 0.807 48 L CB 1.081 43.156 42.059 0.026 0.000 1.231 48 L HN 0.058 nan 8.230 nan 0.000 0.438 49 R N 1.586 122.220 120.500 0.224 0.000 2.401 49 R HA 0.401 4.820 4.340 0.132 0.000 0.299 49 R C -0.603 175.783 176.300 0.142 0.000 1.064 49 R CA -0.292 55.953 56.100 0.241 0.000 1.000 49 R CB 0.829 31.266 30.300 0.228 0.000 0.973 49 R HN 0.502 nan 8.270 nan 0.000 0.438 50 V N -0.852 119.133 119.914 0.119 0.000 3.001 50 V HA 0.879 5.079 4.120 0.132 0.000 0.314 50 V C -0.528 175.601 176.094 0.059 0.000 1.099 50 V CA -1.221 61.117 62.300 0.063 0.000 0.989 50 V CB 2.068 33.905 31.823 0.024 0.000 1.040 50 V HN 0.782 nan 8.190 nan 0.000 0.434 51 A N 2.570 125.409 122.820 0.031 0.000 2.276 51 A HA 0.814 5.213 4.320 0.132 0.000 0.316 51 A C -0.528 177.058 177.584 0.003 0.000 1.229 51 A CA -0.602 51.456 52.037 0.035 0.000 0.851 51 A CB 1.119 20.139 19.000 0.034 0.000 1.165 51 A HN 1.393 nan 8.150 nan 0.000 0.513 52 V N 3.391 123.341 119.914 0.061 0.000 2.334 52 V HA 0.350 4.550 4.120 0.132 0.000 0.281 52 V C 0.162 176.385 176.094 0.216 0.000 1.016 52 V CA -0.567 61.789 62.300 0.094 0.000 0.832 52 V CB 1.183 33.112 31.823 0.178 0.000 0.999 52 V HN 0.890 nan 8.190 nan 0.000 0.439 53 K N 4.530 124.951 120.400 0.035 0.000 2.240 53 K HA 0.417 4.817 4.320 0.132 0.000 0.271 53 K C -0.268 176.169 176.600 -0.273 0.000 1.018 53 K CA -0.644 55.621 56.287 -0.036 0.000 0.874 53 K CB 0.976 33.408 32.500 -0.113 0.000 1.098 53 K HN 0.610 nan 8.250 nan 0.000 0.458 54 K N 6.295 126.398 120.400 -0.495 0.000 2.262 54 K HA 0.206 4.605 4.320 0.132 0.000 0.282 54 K C -0.391 175.823 176.600 -0.644 0.000 1.066 54 K CA -0.518 55.154 56.287 -1.024 0.000 0.901 54 K CB 0.561 32.090 32.500 -1.617 0.000 1.089 54 K HN 0.615 nan 8.250 nan 0.000 0.476 55 L N 2.659 123.505 121.223 -0.627 0.000 2.453 55 L HA 0.050 4.469 4.340 0.132 0.000 0.272 55 L C 0.648 177.259 176.870 -0.432 0.000 1.182 55 L CA -0.021 54.541 54.840 -0.464 0.000 0.858 55 L CB 1.202 42.983 42.059 -0.463 0.000 1.120 55 L HN 0.611 nan 8.230 nan 0.000 0.474 56 S N 3.414 118.912 115.700 -0.337 0.000 2.475 56 S HA 0.286 4.835 4.470 0.132 0.000 0.281 56 S C 0.239 174.668 174.600 -0.285 0.000 1.198 56 S CA -0.555 57.486 58.200 -0.264 0.000 1.063 56 S CB 0.091 63.187 63.200 -0.174 0.000 0.972 56 S HN 0.665 nan 8.310 nan 0.000 0.486 57 R N 2.449 122.825 120.500 -0.207 0.000 3.264 57 R HA -0.116 4.303 4.340 0.132 0.000 0.251 57 R C -2.150 174.041 176.300 -0.181 0.000 0.971 57 R CA 0.634 56.674 56.100 -0.099 0.000 0.658 57 R CB -1.833 28.526 30.300 0.097 0.000 1.095 57 R HN 0.536 nan 8.270 nan 0.000 0.443 58 P HA -0.129 nan 4.420 nan 0.000 0.221 58 P C 0.317 177.184 177.300 -0.721 0.000 1.150 58 P CA 1.256 63.913 63.100 -0.739 0.000 0.800 58 P CB 0.138 31.149 31.700 -1.148 0.000 0.787 59 F N -0.343 119.585 119.950 -0.036 0.000 2.908 59 F HA 0.380 4.987 4.527 0.133 0.000 0.328 59 F C 2.065 177.874 175.800 0.014 0.000 1.211 59 F CA -0.591 57.407 58.000 -0.002 0.000 1.291 59 F CB -0.359 38.611 39.000 -0.049 0.000 0.962 59 F HN -0.117 nan 8.300 nan 0.000 0.505 60 Q N 0.829 120.716 119.800 0.145 0.000 2.250 60 Q HA 0.060 4.480 4.340 0.132 0.000 0.200 60 Q C 0.448 176.443 176.000 -0.008 0.000 0.941 60 Q CA 0.878 56.717 55.803 0.060 0.000 0.872 60 Q CB 0.519 29.282 28.738 0.042 0.000 0.965 60 Q HN 0.404 nan 8.270 nan 0.000 0.480 61 S N -2.144 113.545 115.700 -0.018 0.000 2.638 61 S HA 0.336 4.886 4.470 0.132 0.000 0.274 61 S C 0.631 175.264 174.600 0.055 0.000 1.157 61 S CA -0.817 57.363 58.200 -0.034 0.000 0.826 61 S CB 0.274 63.371 63.200 -0.172 0.000 1.139 61 S HN 0.217 nan 8.310 nan 0.000 0.474 62 I N 0.759 121.372 120.570 0.072 0.000 2.194 62 I HA -0.166 4.084 4.170 0.132 0.000 0.246 62 I C 2.166 178.303 176.117 0.032 0.000 1.093 62 I CA 1.201 62.588 61.300 0.144 0.000 1.355 62 I CB -0.160 37.941 38.000 0.167 0.000 1.046 62 I HN 0.624 nan 8.210 nan 0.000 0.413 63 I N 0.414 120.981 120.570 -0.004 0.000 2.252 63 I HA -0.321 3.928 4.170 0.132 0.000 0.245 63 I C 2.449 178.564 176.117 -0.004 0.000 1.102 63 I CA 1.983 63.263 61.300 -0.033 0.000 1.385 63 I CB -0.839 37.149 38.000 -0.020 0.000 1.064 63 I HN 0.359 nan 8.210 nan 0.000 0.414 64 H N 0.027 119.029 119.070 -0.115 0.000 2.321 64 H HA -0.122 4.513 4.556 0.131 0.000 0.300 64 H C 2.188 177.398 175.328 -0.197 0.000 1.087 64 H CA 1.119 57.076 56.048 -0.153 0.000 1.319 64 H CB 0.288 29.970 29.762 -0.134 0.000 1.379 64 H HN 0.399 nan 8.280 nan 0.000 0.501 65 A N 1.251 124.085 122.820 0.023 0.000 1.908 65 A HA -0.229 4.170 4.320 0.132 0.000 0.218 65 A C 2.213 179.641 177.584 -0.260 0.000 1.181 65 A CA 1.853 53.929 52.037 0.065 0.000 0.627 65 A CB -0.424 18.778 19.000 0.337 0.000 0.818 65 A HN 0.318 nan 8.150 nan 0.000 0.445 66 K N -0.744 119.274 120.400 -0.638 0.000 2.097 66 K HA -0.084 4.316 4.320 0.132 0.000 0.205 66 K C 2.317 178.623 176.600 -0.489 0.000 1.050 66 K CA 1.147 56.769 56.287 -1.109 0.000 0.938 66 K CB -0.131 31.805 32.500 -0.939 0.000 0.718 66 K HN 0.426 nan 8.250 nan 0.000 0.442 67 R N -0.361 119.969 120.500 -0.285 0.000 2.073 67 R HA -0.052 4.367 4.340 0.132 0.000 0.229 67 R C 2.257 178.457 176.300 -0.168 0.000 1.120 67 R CA 1.752 57.739 56.100 -0.188 0.000 0.967 67 R CB -0.336 29.865 30.300 -0.165 0.000 0.862 67 R HN 0.219 nan 8.270 nan 0.000 0.436 68 T N 0.399 114.838 114.554 -0.191 0.000 2.665 68 T HA -0.252 4.178 4.350 0.132 0.000 0.268 68 T C 1.486 176.177 174.700 -0.015 0.000 1.035 68 T CA 1.734 63.730 62.100 -0.174 0.000 1.151 68 T CB -0.456 68.220 68.868 -0.320 0.000 0.862 68 T HN 0.353 nan 8.240 nan 0.000 0.438 69 Y N 1.938 122.200 120.300 -0.063 0.000 2.163 69 Y HA -0.111 4.518 4.550 0.131 0.000 0.288 69 Y C 2.757 178.668 175.900 0.018 0.000 1.136 69 Y CA 1.655 59.784 58.100 0.049 0.000 1.147 69 Y CB -0.163 38.366 38.460 0.115 0.000 0.987 69 Y HN -0.020 nan 8.280 nan 0.000 0.509 70 R N 0.400 120.904 120.500 0.007 0.000 2.091 70 R HA -0.245 4.174 4.340 0.132 0.000 0.238 70 R C 2.182 178.435 176.300 -0.078 0.000 1.136 70 R CA 2.004 58.083 56.100 -0.036 0.000 0.959 70 R CB -0.351 29.937 30.300 -0.021 0.000 0.856 70 R HN 0.484 nan 8.270 nan 0.000 0.437 71 E N 0.428 120.569 120.200 -0.099 0.000 2.046 71 E HA -0.182 4.247 4.350 0.132 0.000 0.190 71 E C 1.900 178.436 176.600 -0.107 0.000 0.982 71 E CA 1.092 57.422 56.400 -0.117 0.000 0.800 71 E CB -0.318 29.296 29.700 -0.143 0.000 0.756 71 E HN 0.313 nan 8.360 nan 0.000 0.449 72 L N 1.008 122.171 121.223 -0.100 0.000 2.017 72 L HA -0.073 4.346 4.340 0.132 0.000 0.208 72 L C 2.301 179.136 176.870 -0.058 0.000 1.073 72 L CA 1.874 56.666 54.840 -0.080 0.000 0.745 72 L CB -0.556 41.478 42.059 -0.040 0.000 0.894 72 L HN 0.068 nan 8.230 nan 0.000 0.432 73 R N -1.091 119.341 120.500 -0.114 0.000 2.081 73 R HA -0.162 4.258 4.340 0.132 0.000 0.235 73 R C 2.171 178.551 176.300 0.134 0.000 1.131 73 R CA 1.525 57.610 56.100 -0.026 0.000 0.960 73 R CB -0.656 29.540 30.300 -0.174 0.000 0.856 73 R HN 0.302 nan 8.270 nan 0.000 0.436 74 L N 1.067 122.298 121.223 0.014 0.000 1.994 74 L HA -0.155 4.265 4.340 0.132 0.000 0.208 74 L C 2.136 178.982 176.870 -0.041 0.000 1.071 74 L CA 1.629 56.377 54.840 -0.154 0.000 0.745 74 L CB -0.590 41.339 42.059 -0.217 0.000 0.892 74 L HN 0.146 nan 8.230 nan 0.000 0.431 75 L N -1.055 120.153 121.223 -0.025 0.000 2.083 75 L HA -0.232 4.187 4.340 0.132 0.000 0.209 75 L C 2.500 179.424 176.870 0.090 0.000 1.083 75 L CA 1.189 56.032 54.840 0.007 0.000 0.752 75 L CB -0.457 41.575 42.059 -0.044 0.000 0.899 75 L HN 0.245 nan 8.230 nan 0.000 0.433 76 K N -1.079 119.398 120.400 0.129 0.000 2.147 76 K HA -0.225 4.175 4.320 0.132 0.000 0.205 76 K C 2.019 178.750 176.600 0.218 0.000 1.049 76 K CA 1.317 57.739 56.287 0.224 0.000 0.936 76 K CB -0.167 32.475 32.500 0.237 0.000 0.722 76 K HN 0.312 nan 8.250 nan 0.000 0.446 77 H N -0.218 118.929 119.070 0.128 0.000 2.436 77 H HA 0.088 4.724 4.556 0.133 0.000 0.294 77 H C 0.140 175.567 175.328 0.164 0.000 1.048 77 H CA 0.561 56.699 56.048 0.150 0.000 1.353 77 H CB 0.323 30.192 29.762 0.177 0.000 1.414 77 H HN -0.097 nan 8.280 nan 0.000 0.536 78 M N 2.092 121.825 119.600 0.221 0.000 2.350 78 M HA 0.108 4.668 4.480 0.132 0.000 0.338 78 M C -0.668 175.716 176.300 0.141 0.000 1.559 78 M CA 0.717 56.165 55.300 0.247 0.000 1.217 78 M CB 0.174 32.871 32.600 0.162 0.000 1.808 78 M HN 0.190 nan 8.290 nan 0.000 0.458 79 K N 3.135 123.606 120.400 0.119 0.000 2.687 79 K HA 0.329 4.729 4.320 0.132 0.000 0.197 79 K C -0.860 175.590 176.600 -0.248 0.000 1.049 79 K CA -0.368 55.905 56.287 -0.023 0.000 1.030 79 K CB 1.334 33.846 32.500 0.020 0.000 1.261 79 K HN 0.561 nan 8.250 nan 0.000 0.565 80 H N 0.809 119.616 119.070 -0.438 0.000 3.085 80 H HA 0.103 4.739 4.556 0.134 0.000 0.356 80 H C -0.044 175.102 175.328 -0.303 0.000 1.178 80 H CA -0.307 55.401 56.048 -0.567 0.000 1.214 80 H CB 1.677 30.739 29.762 -1.165 0.000 1.881 80 H HN 0.380 nan 8.280 nan 0.000 0.538 81 E N 2.020 121.925 120.200 -0.493 0.000 2.160 81 E HA -0.161 4.269 4.350 0.132 0.000 0.195 81 E C 0.369 176.927 176.600 -0.069 0.000 0.991 81 E CA 1.582 57.838 56.400 -0.240 0.000 0.810 81 E CB 0.136 29.672 29.700 -0.274 0.000 0.742 81 E HN 0.514 nan 8.360 nan 0.000 0.466 82 N N -0.388 118.415 118.700 0.173 0.000 2.251 82 N HA 0.091 4.911 4.740 0.132 0.000 0.217 82 N C -1.276 174.232 175.510 -0.004 0.000 1.124 82 N CA -0.226 52.861 53.050 0.062 0.000 0.843 82 N CB 1.205 39.706 38.487 0.023 0.000 1.024 82 N HN -0.148 nan 8.380 nan 0.000 0.501 83 V N 0.912 120.836 119.914 0.017 0.000 2.789 83 V HA 0.313 4.512 4.120 0.132 0.000 0.311 83 V C 0.057 176.148 176.094 -0.004 0.000 1.073 83 V CA -1.198 61.090 62.300 -0.020 0.000 0.921 83 V CB 2.624 34.429 31.823 -0.030 0.000 1.009 83 V HN 0.123 nan 8.190 nan 0.000 0.426 84 I N 2.686 123.256 120.570 -0.001 0.000 2.710 84 I HA 0.463 4.712 4.170 0.132 0.000 0.286 84 I C 0.715 176.848 176.117 0.027 0.000 1.181 84 I CA 0.938 62.243 61.300 0.009 0.000 1.430 84 I CB 0.509 38.496 38.000 -0.023 0.000 1.367 84 I HN 0.833 nan 8.210 nan 0.000 0.577 85 G N 6.895 115.730 108.800 0.059 0.000 2.818 85 G HA2 0.553 4.592 3.960 0.132 0.000 0.286 85 G HA3 0.553 4.592 3.960 0.132 0.000 0.286 85 G C -1.489 173.453 174.900 0.071 0.000 1.364 85 G CA -0.872 44.272 45.100 0.073 0.000 0.938 85 G HN 0.568 nan 8.290 nan 0.000 0.490 86 L N 1.074 122.357 121.223 0.100 0.000 2.272 86 L HA 0.344 4.764 4.340 0.132 0.000 0.289 86 L C 1.113 178.078 176.870 0.157 0.000 1.032 86 L CA -0.593 54.286 54.840 0.065 0.000 0.810 86 L CB 1.691 43.763 42.059 0.022 0.000 1.205 86 L HN 0.464 nan 8.230 nan 0.000 0.422 87 L N 1.918 123.169 121.223 0.047 0.000 2.131 87 L HA 0.083 4.503 4.340 0.132 0.000 0.206 87 L C 0.204 177.208 176.870 0.223 0.000 1.087 87 L CA 1.012 55.906 54.840 0.090 0.000 0.767 87 L CB 0.029 42.053 42.059 -0.058 0.000 0.917 87 L HN 0.641 nan 8.230 nan 0.000 0.441 88 D N -2.225 118.180 120.400 0.009 0.000 2.623 88 D HA 0.451 5.170 4.640 0.132 0.000 0.241 88 D C -1.508 174.519 176.300 -0.455 0.000 1.241 88 D CA -0.205 53.748 54.000 -0.077 0.000 0.788 88 D CB 2.479 43.432 40.800 0.255 0.000 1.413 88 D HN -0.308 nan 8.370 nan 0.000 0.429 89 V N 2.033 121.631 119.914 -0.527 0.000 2.733 89 V HA 0.768 4.967 4.120 0.132 0.000 0.306 89 V C -0.754 175.336 176.094 -0.007 0.000 1.084 89 V CA -0.845 61.232 62.300 -0.372 0.000 0.905 89 V CB 1.313 32.849 31.823 -0.478 0.000 1.010 89 V HN 0.528 nan 8.190 nan 0.000 0.424 90 F N 0.785 120.766 119.950 0.051 0.000 2.643 90 F HA 0.924 5.530 4.527 0.133 0.000 0.314 90 F C -0.585 175.411 175.800 0.327 0.000 1.096 90 F CA -0.900 57.208 58.000 0.180 0.000 0.953 90 F CB 2.100 41.212 39.000 0.186 0.000 1.345 90 F HN 0.447 nan 8.300 nan 0.000 0.468 91 T N 1.520 116.440 114.554 0.610 0.000 2.916 91 T HA 0.474 4.903 4.350 0.132 0.000 0.298 91 T C -2.241 172.698 174.700 0.398 0.000 1.031 91 T CA -1.908 60.534 62.100 0.570 0.000 0.993 91 T CB 1.852 71.099 68.868 0.631 0.000 1.045 91 T HN 0.556 nan 8.240 nan 0.000 0.454 92 P HA 0.152 nan 4.420 nan 0.000 0.230 92 P C 0.391 177.549 177.300 -0.236 0.000 1.158 92 P CA 0.129 62.919 63.100 -0.515 0.000 0.769 92 P CB -0.177 31.320 31.700 -0.338 0.000 0.807 93 A N 0.535 123.406 122.820 0.085 0.000 2.462 93 A HA 0.148 4.547 4.320 0.132 0.000 0.243 93 A C 1.313 178.970 177.584 0.122 0.000 1.076 93 A CA -0.088 52.033 52.037 0.141 0.000 0.773 93 A CB 0.003 19.202 19.000 0.332 0.000 1.010 93 A HN -0.013 nan 8.150 nan 0.000 0.493 94 R N -0.098 120.448 120.500 0.076 0.000 2.334 94 R HA 0.140 4.560 4.340 0.132 0.000 0.212 94 R C 0.119 176.479 176.300 0.100 0.000 0.897 94 R CA 0.878 57.025 56.100 0.079 0.000 1.056 94 R CB 0.249 30.570 30.300 0.034 0.000 1.046 94 R HN 0.891 nan 8.270 nan 0.000 0.513 95 S N -1.842 113.893 115.700 0.058 0.000 2.607 95 S HA 0.137 4.686 4.470 0.132 0.000 0.273 95 S C 0.283 174.669 174.600 -0.356 0.000 1.148 95 S CA -0.903 57.264 58.200 -0.055 0.000 0.833 95 S CB 1.160 64.327 63.200 -0.054 0.000 1.130 95 S HN -0.014 nan 8.310 nan 0.000 0.470 96 L N 1.452 122.290 121.223 -0.642 0.000 2.127 96 L HA -0.020 4.400 4.340 0.132 0.000 0.211 96 L C 2.443 179.122 176.870 -0.320 0.000 1.089 96 L CA 2.214 56.552 54.840 -0.836 0.000 0.757 96 L CB -1.008 40.684 42.059 -0.612 0.000 0.899 96 L HN 0.859 nan 8.230 nan 0.000 0.434 97 E N 0.426 120.512 120.200 -0.190 0.000 2.152 97 E HA -0.232 4.197 4.350 0.132 0.000 0.192 97 E C 1.541 178.107 176.600 -0.056 0.000 0.983 97 E CA 1.315 57.655 56.400 -0.101 0.000 0.818 97 E CB -0.619 29.037 29.700 -0.074 0.000 0.758 97 E HN 0.852 nan 8.360 nan 0.000 0.467 98 E N 0.268 120.447 120.200 -0.034 0.000 2.445 98 E HA 0.039 4.468 4.350 0.132 0.000 0.189 98 E C -0.191 176.454 176.600 0.074 0.000 1.069 98 E CA -0.515 55.891 56.400 0.009 0.000 0.871 98 E CB -0.418 29.289 29.700 0.012 0.000 0.991 98 E HN 0.023 nan 8.360 nan 0.000 0.481 99 F N 2.216 122.093 119.950 -0.123 0.000 2.445 99 F HA 0.290 4.896 4.527 0.132 0.000 0.359 99 F C 0.469 176.260 175.800 -0.015 0.000 1.101 99 F CA -0.565 57.398 58.000 -0.062 0.000 1.177 99 F CB 0.610 39.495 39.000 -0.192 0.000 1.110 99 F HN -0.123 nan 8.300 nan 0.000 0.522 100 N N 2.798 121.272 118.700 -0.377 0.000 1.983 100 N HA 0.005 4.824 4.740 0.132 0.000 0.234 100 N C -1.161 174.192 175.510 -0.262 0.000 1.339 100 N CA 0.006 52.882 53.050 -0.290 0.000 0.826 100 N CB 0.642 39.067 38.487 -0.105 0.000 1.156 100 N HN 0.495 nan 8.380 nan 0.000 0.468 101 D N 1.189 121.437 120.400 -0.254 0.000 2.362 101 D HA 0.416 5.135 4.640 0.132 0.000 0.247 101 D C -0.454 175.743 176.300 -0.172 0.000 1.050 101 D CA -0.252 53.594 54.000 -0.257 0.000 0.839 101 D CB 3.315 44.011 40.800 -0.173 0.000 1.283 101 D HN -0.289 nan 8.370 nan 0.000 0.477 102 V N 2.640 122.347 119.914 -0.343 0.000 2.487 102 V HA 0.354 4.553 4.120 0.132 0.000 0.298 102 V C -1.101 174.652 176.094 -0.569 0.000 1.028 102 V CA -0.741 61.434 62.300 -0.208 0.000 0.860 102 V CB 1.078 32.820 31.823 -0.134 0.000 0.991 102 V HN 0.379 nan 8.190 nan 0.000 0.427 103 Y N 4.579 124.562 120.300 -0.528 0.000 2.393 103 Y HA 0.731 5.361 4.550 0.133 0.000 0.341 103 Y C -0.091 175.372 175.900 -0.728 0.000 0.988 103 Y CA -0.967 56.664 58.100 -0.782 0.000 1.078 103 Y CB 1.632 39.262 38.460 -1.383 0.000 1.203 103 Y HN 0.401 nan 8.280 nan 0.000 0.453 104 L N 3.794 124.798 121.223 -0.364 0.000 2.346 104 L HA 0.806 5.225 4.340 0.132 0.000 0.276 104 L C -0.971 175.757 176.870 -0.237 0.000 1.006 104 L CA -1.195 53.464 54.840 -0.302 0.000 0.817 104 L CB 1.796 43.708 42.059 -0.245 0.000 1.272 104 L HN 0.308 nan 8.230 nan 0.000 0.421 105 V N 1.256 121.043 119.914 -0.213 0.000 2.540 105 V HA 0.665 4.864 4.120 0.132 0.000 0.302 105 V C -0.114 175.909 176.094 -0.118 0.000 1.035 105 V CA -0.330 61.873 62.300 -0.163 0.000 0.873 105 V CB 1.934 33.650 31.823 -0.178 0.000 0.992 105 V HN 0.862 nan 8.190 nan 0.000 0.428 106 T N 1.586 116.084 114.554 -0.093 0.000 2.841 106 T HA 0.500 4.929 4.350 0.132 0.000 0.296 106 T C -0.726 173.941 174.700 -0.056 0.000 1.166 106 T CA -0.580 61.479 62.100 -0.067 0.000 1.007 106 T CB 1.055 69.904 68.868 -0.031 0.000 1.253 106 T HN 0.803 nan 8.240 nan 0.000 0.511 107 H N 1.056 120.135 119.070 0.016 0.000 3.064 107 H HA 0.236 4.872 4.556 0.132 0.000 0.329 107 H C 0.115 175.461 175.328 0.031 0.000 1.020 107 H CA 0.010 56.076 56.048 0.030 0.000 1.402 107 H CB 0.249 30.027 29.762 0.027 0.000 1.379 107 H HN 0.220 nan 8.280 nan 0.000 0.594 108 L N 4.259 125.578 121.223 0.160 0.000 2.361 108 L HA 0.129 4.549 4.340 0.132 0.000 0.278 108 L C -0.687 176.255 176.870 0.120 0.000 1.113 108 L CA 0.305 55.217 54.840 0.120 0.000 0.849 108 L CB 0.158 42.286 42.059 0.115 0.000 1.155 108 L HN 0.605 nan 8.230 nan 0.000 0.452 109 M N 5.465 125.126 119.600 0.101 0.000 2.023 109 M HA 0.295 4.855 4.480 0.132 0.000 0.325 109 M C 0.919 177.274 176.300 0.091 0.000 0.963 109 M CA -0.216 55.137 55.300 0.088 0.000 0.928 109 M CB 1.127 33.773 32.600 0.078 0.000 1.429 109 M HN 0.759 nan 8.290 nan 0.000 0.404 110 G N 2.083 110.930 108.800 0.078 0.000 3.088 110 G HA2 0.448 4.488 3.960 0.132 0.000 0.212 110 G HA3 0.448 4.488 3.960 0.132 0.000 0.212 110 G C 0.272 175.208 174.900 0.059 0.000 1.173 110 G CA 0.144 45.286 45.100 0.070 0.000 0.779 110 G HN 0.727 nan 8.290 nan 0.000 0.540 111 A N 0.483 123.339 122.820 0.060 0.000 2.574 111 A HA 0.618 5.017 4.320 0.132 0.000 0.297 111 A C -1.252 176.359 177.584 0.045 0.000 1.062 111 A CA -0.633 51.432 52.037 0.046 0.000 0.686 111 A CB 1.574 20.599 19.000 0.041 0.000 1.285 111 A HN 0.174 nan 8.150 nan 0.000 0.403 112 D N 0.408 120.825 120.400 0.028 0.000 2.592 112 D HA 0.467 5.186 4.640 0.132 0.000 0.259 112 D C 0.875 177.172 176.300 -0.004 0.000 1.144 112 D CA -0.691 53.319 54.000 0.016 0.000 1.080 112 D CB 0.371 41.174 40.800 0.004 0.000 1.225 112 D HN 0.286 nan 8.370 nan 0.000 0.619 113 L N 0.449 121.655 121.223 -0.029 0.000 2.042 113 L HA -0.101 4.318 4.340 0.132 0.000 0.210 113 L C 1.530 178.386 176.870 -0.024 0.000 1.076 113 L CA 1.932 56.747 54.840 -0.041 0.000 0.749 113 L CB -1.175 40.836 42.059 -0.080 0.000 0.893 113 L HN 0.492 nan 8.230 nan 0.000 0.432 114 N N -0.626 118.061 118.700 -0.021 0.000 2.149 114 N HA -0.213 4.606 4.740 0.132 0.000 0.188 114 N C 1.397 176.914 175.510 0.012 0.000 1.019 114 N CA 1.621 54.673 53.050 0.003 0.000 0.857 114 N CB -0.320 38.170 38.487 0.005 0.000 0.997 114 N HN 0.565 nan 8.380 nan 0.000 0.426 115 N N 0.382 119.087 118.700 0.008 0.000 2.244 115 N HA -0.019 4.800 4.740 0.132 0.000 0.183 115 N C 1.323 176.850 175.510 0.028 0.000 1.016 115 N CA 0.678 53.738 53.050 0.017 0.000 0.866 115 N CB 0.154 38.651 38.487 0.017 0.000 0.980 115 N HN 0.223 nan 8.380 nan 0.000 0.430 116 I N 0.047 120.636 120.570 0.031 0.000 2.703 116 I HA -0.048 4.202 4.170 0.132 0.000 0.259 116 I C 1.622 177.772 176.117 0.056 0.000 1.151 116 I CA 0.732 62.062 61.300 0.051 0.000 1.470 116 I CB 0.024 38.061 38.000 0.062 0.000 1.112 116 I HN 0.004 nan 8.210 nan 0.000 0.437 117 V N 1.207 121.140 119.914 0.032 0.000 2.685 117 V HA -0.091 4.108 4.120 0.132 0.000 0.244 117 V C 1.016 177.131 176.094 0.036 0.000 1.054 117 V CA 0.493 62.810 62.300 0.028 0.000 1.076 117 V CB -0.518 31.303 31.823 -0.003 0.000 0.725 117 V HN 0.574 nan 8.190 nan 0.000 0.467 118 K N 0.786 121.207 120.400 0.035 0.000 3.311 118 K HA -0.304 4.096 4.320 0.132 0.000 0.270 118 K C 0.296 176.919 176.600 0.038 0.000 0.927 118 K CA 0.719 57.028 56.287 0.037 0.000 0.706 118 K CB -2.591 29.930 32.500 0.035 0.000 1.418 118 K HN 0.447 nan 8.250 nan 0.000 0.459 119 S N -1.522 114.203 115.700 0.042 0.000 3.358 119 S HA -0.192 4.357 4.470 0.132 0.000 0.309 119 S C 0.082 174.699 174.600 0.029 0.000 1.247 119 S CA 1.807 60.031 58.200 0.040 0.000 0.961 119 S CB -0.634 62.591 63.200 0.041 0.000 1.074 119 S HN 0.742 nan 8.310 nan 0.000 0.625 120 Q N 0.770 120.589 119.800 0.032 0.000 2.226 120 Q HA 0.447 4.866 4.340 0.132 0.000 0.256 120 Q C 0.251 176.270 176.000 0.033 0.000 0.962 120 Q CA -0.518 55.304 55.803 0.032 0.000 0.887 120 Q CB 0.783 29.544 28.738 0.039 0.000 1.282 120 Q HN 0.327 nan 8.270 nan 0.000 0.449 121 K N 1.426 121.846 120.400 0.033 0.000 2.448 121 K HA 0.220 4.619 4.320 0.132 0.000 0.278 121 K C -0.036 176.598 176.600 0.057 0.000 1.009 121 K CA 0.086 56.396 56.287 0.038 0.000 0.995 121 K CB 0.452 32.974 32.500 0.037 0.000 0.917 121 K HN 0.367 nan 8.250 nan 0.000 0.481 122 L N 1.591 122.850 121.223 0.059 0.000 2.358 122 L HA 0.298 4.717 4.340 0.132 0.000 0.268 122 L C 0.946 177.885 176.870 0.116 0.000 1.032 122 L CA -0.917 53.984 54.840 0.102 0.000 0.805 122 L CB 1.481 43.559 42.059 0.033 0.000 1.253 122 L HN 0.744 nan 8.230 nan 0.000 0.452 123 T N -3.793 110.860 114.554 0.166 0.000 2.868 123 T HA 0.017 4.447 4.350 0.132 0.000 0.292 123 T C 0.627 175.420 174.700 0.156 0.000 1.028 123 T CA -0.488 61.695 62.100 0.138 0.000 1.059 123 T CB 1.244 70.186 68.868 0.123 0.000 0.991 123 T HN 0.674 nan 8.240 nan 0.000 0.531 124 D N 0.363 120.843 120.400 0.133 0.000 2.123 124 D HA -0.144 4.575 4.640 0.132 0.000 0.196 124 D C 1.504 177.899 176.300 0.159 0.000 0.992 124 D CA 1.399 55.494 54.000 0.160 0.000 0.833 124 D CB -0.150 40.740 40.800 0.151 0.000 0.954 124 D HN 0.611 nan 8.370 nan 0.000 0.455 125 D N -1.333 119.151 120.400 0.139 0.000 2.144 125 D HA -0.153 4.566 4.640 0.132 0.000 0.200 125 D C 1.772 178.231 176.300 0.264 0.000 0.978 125 D CA 0.813 54.905 54.000 0.154 0.000 0.833 125 D CB -0.401 40.460 40.800 0.102 0.000 0.961 125 D HN 0.525 nan 8.370 nan 0.000 0.470 126 H N 0.036 119.185 119.070 0.132 0.000 2.357 126 H HA -0.065 4.571 4.556 0.133 0.000 0.301 126 H C 2.051 177.485 175.328 0.176 0.000 1.082 126 H CA 0.718 56.862 56.048 0.161 0.000 1.342 126 H CB 0.392 30.224 29.762 0.117 0.000 1.389 126 H HN -0.099 nan 8.280 nan 0.000 0.511 127 V N 1.181 121.211 119.914 0.194 0.000 2.295 127 V HA -0.298 3.902 4.120 0.132 0.000 0.246 127 V C 2.327 178.557 176.094 0.227 0.000 1.049 127 V CA 1.974 64.361 62.300 0.145 0.000 1.024 127 V CB -0.599 31.324 31.823 0.166 0.000 0.648 127 V HN 0.521 nan 8.190 nan 0.000 0.447 128 Q N -0.902 119.010 119.800 0.187 0.000 2.045 128 Q HA -0.270 4.150 4.340 0.132 0.000 0.206 128 Q C 2.190 178.360 176.000 0.283 0.000 0.991 128 Q CA 2.346 58.233 55.803 0.142 0.000 0.851 128 Q CB -0.423 28.282 28.738 -0.056 0.000 0.911 128 Q HN 0.626 nan 8.270 nan 0.000 0.418 129 F N 1.157 121.048 119.950 -0.098 0.000 2.095 129 F HA -0.189 4.418 4.527 0.134 0.000 0.298 129 F C 1.789 177.509 175.800 -0.134 0.000 1.104 129 F CA 1.335 59.074 58.000 -0.435 0.000 1.232 129 F CB -0.244 38.577 39.000 -0.297 0.000 0.987 129 F HN -0.029 nan 8.300 nan 0.000 0.475 130 L N -0.471 120.677 121.223 -0.126 0.000 2.027 130 L HA -0.225 4.194 4.340 0.132 0.000 0.206 130 L C 2.424 179.185 176.870 -0.180 0.000 1.074 130 L CA 0.657 55.347 54.840 -0.249 0.000 0.745 130 L CB -0.627 41.332 42.059 -0.167 0.000 0.898 130 L HN 0.109 nan 8.230 nan 0.000 0.433 131 I N -1.030 119.536 120.570 -0.006 0.000 2.315 131 I HA -0.297 3.952 4.170 0.132 0.000 0.248 131 I C 2.482 178.495 176.117 -0.174 0.000 1.117 131 I CA 1.423 62.741 61.300 0.030 0.000 1.404 131 I CB -1.286 36.895 38.000 0.301 0.000 1.071 131 I HN 0.249 nan 8.210 nan 0.000 0.419 132 Y N 2.408 122.498 120.300 -0.349 0.000 2.081 132 Y HA -0.319 4.311 4.550 0.133 0.000 0.280 132 Y C 2.737 178.371 175.900 -0.443 0.000 1.163 132 Y CA 2.075 59.764 58.100 -0.684 0.000 1.135 132 Y CB -0.498 37.706 38.460 -0.427 0.000 0.970 132 Y HN 0.251 nan 8.280 nan 0.000 0.498 133 Q N -0.154 119.372 119.800 -0.457 0.000 2.084 133 Q HA -0.179 4.241 4.340 0.132 0.000 0.202 133 Q C 2.369 178.136 176.000 -0.387 0.000 0.978 133 Q CA 2.118 57.649 55.803 -0.453 0.000 0.844 133 Q CB -0.252 28.225 28.738 -0.436 0.000 0.898 133 Q HN 0.582 nan 8.270 nan 0.000 0.426 134 I N 0.556 120.929 120.570 -0.329 0.000 2.208 134 I HA -0.302 3.948 4.170 0.132 0.000 0.245 134 I C 2.131 178.062 176.117 -0.309 0.000 1.097 134 I CA 1.185 62.322 61.300 -0.273 0.000 1.363 134 I CB -0.287 37.586 38.000 -0.211 0.000 1.051 134 I HN 0.198 nan 8.210 nan 0.000 0.413 135 L N 0.069 121.070 121.223 -0.369 0.000 2.156 135 L HA -0.138 4.281 4.340 0.132 0.000 0.208 135 L C 2.751 179.390 176.870 -0.384 0.000 1.095 135 L CA 0.980 55.608 54.840 -0.354 0.000 0.770 135 L CB -0.514 41.319 42.059 -0.376 0.000 0.914 135 L HN 0.185 nan 8.230 nan 0.000 0.439 136 R N 0.317 120.512 120.500 -0.509 0.000 2.081 136 R HA -0.131 4.288 4.340 0.132 0.000 0.235 136 R C 2.270 178.375 176.300 -0.324 0.000 1.131 136 R CA 1.491 57.356 56.100 -0.391 0.000 0.960 136 R CB -0.440 29.566 30.300 -0.489 0.000 0.856 136 R HN 0.370 nan 8.270 nan 0.000 0.436 137 G N 0.766 109.348 108.800 -0.363 0.000 2.408 137 G HA2 -0.211 3.828 3.960 0.132 0.000 0.217 137 G HA3 -0.211 3.828 3.960 0.132 0.000 0.217 137 G C 1.453 176.133 174.900 -0.367 0.000 1.150 137 G CA 0.390 45.200 45.100 -0.484 0.000 0.776 137 G HN 0.219 nan 8.290 nan 0.000 0.542 138 L N 0.117 121.131 121.223 -0.349 0.000 2.083 138 L HA -0.055 4.364 4.340 0.132 0.000 0.209 138 L C 2.854 179.447 176.870 -0.461 0.000 1.083 138 L CA 1.403 55.958 54.840 -0.475 0.000 0.752 138 L CB -0.299 41.454 42.059 -0.510 0.000 0.899 138 L HN 0.252 nan 8.230 nan 0.000 0.433 139 K N -0.300 119.942 120.400 -0.265 0.000 2.063 139 K HA -0.284 4.116 4.320 0.132 0.000 0.208 139 K C 2.257 178.825 176.600 -0.053 0.000 1.048 139 K CA 1.958 58.180 56.287 -0.108 0.000 0.928 139 K CB -0.293 32.177 32.500 -0.051 0.000 0.713 139 K HN 0.201 nan 8.250 nan 0.000 0.442 140 Y N 1.257 121.415 120.300 -0.237 0.000 2.163 140 Y HA -0.144 4.485 4.550 0.132 0.000 0.288 140 Y C 1.920 177.753 175.900 -0.110 0.000 1.136 140 Y CA 1.643 59.632 58.100 -0.185 0.000 1.147 140 Y CB -0.133 38.078 38.460 -0.414 0.000 0.987 140 Y HN -0.006 nan 8.280 nan 0.000 0.509 141 I N -0.267 120.269 120.570 -0.056 0.000 2.163 141 I HA -0.400 3.849 4.170 0.132 0.000 0.243 141 I C 2.222 178.348 176.117 0.015 0.000 1.085 141 I CA 2.027 63.298 61.300 -0.049 0.000 1.347 141 I CB -0.670 37.316 38.000 -0.022 0.000 1.044 141 I HN 0.380 nan 8.210 nan 0.000 0.408 142 H N -0.101 118.937 119.070 -0.053 0.000 2.423 142 H HA -0.124 4.511 4.556 0.132 0.000 0.297 142 H C 2.534 177.835 175.328 -0.044 0.000 1.075 142 H CA 1.221 57.249 56.048 -0.032 0.000 1.342 142 H CB 0.067 29.822 29.762 -0.012 0.000 1.395 142 H HN 0.394 nan 8.280 nan 0.000 0.530 143 S N 0.760 116.485 115.700 0.042 0.000 2.419 143 S HA -0.070 4.480 4.470 0.132 0.000 0.233 143 S C 2.164 176.742 174.600 -0.038 0.000 1.016 143 S CA 0.632 58.825 58.200 -0.011 0.000 0.974 143 S CB -0.088 63.084 63.200 -0.046 0.000 0.786 143 S HN 0.414 nan 8.310 nan 0.000 0.492 144 A N 0.926 123.700 122.820 -0.077 0.000 2.235 144 A HA 0.196 4.595 4.320 0.132 0.000 0.208 144 A C 0.944 178.543 177.584 0.025 0.000 1.172 144 A CA 0.738 52.762 52.037 -0.021 0.000 0.786 144 A CB -0.727 18.238 19.000 -0.057 0.000 0.804 144 A HN 0.507 nan 8.150 nan 0.000 0.479 145 D N -1.632 118.785 120.400 0.029 0.000 2.835 145 D HA -0.138 4.582 4.640 0.132 0.000 0.230 145 D C -0.527 175.799 176.300 0.043 0.000 1.130 145 D CA 0.759 54.782 54.000 0.038 0.000 0.738 145 D CB -1.691 39.135 40.800 0.043 0.000 1.090 145 D HN 0.494 nan 8.370 nan 0.000 0.433 146 I N 0.660 121.256 120.570 0.042 0.000 2.474 146 I HA 0.436 4.685 4.170 0.132 0.000 0.294 146 I C 0.634 176.811 176.117 0.099 0.000 1.005 146 I CA -0.950 60.370 61.300 0.033 0.000 1.113 146 I CB 1.679 39.651 38.000 -0.047 0.000 1.289 146 I HN -0.079 nan 8.210 nan 0.000 0.436 147 I N 4.633 125.245 120.570 0.070 0.000 2.354 147 I HA 0.205 4.455 4.170 0.132 0.000 0.292 147 I C 0.921 177.110 176.117 0.120 0.000 0.989 147 I CA -0.347 61.015 61.300 0.103 0.000 1.188 147 I CB 1.591 39.618 38.000 0.045 0.000 1.342 147 I HN 0.672 nan 8.210 nan 0.000 0.457 148 H N 6.109 125.235 119.070 0.092 0.000 2.299 148 H HA 0.009 4.643 4.556 0.130 0.000 0.302 148 H C 1.180 176.517 175.328 0.015 0.000 1.078 148 H CA 1.996 58.066 56.048 0.037 0.000 1.323 148 H CB 0.286 30.065 29.762 0.029 0.000 1.381 148 H HN 0.597 nan 8.280 nan 0.000 0.498 149 R N -1.697 118.934 120.500 0.218 0.000 3.590 149 R HA -0.184 4.236 4.340 0.132 0.000 0.463 149 R C -0.560 175.819 176.300 0.132 0.000 0.657 149 R CA 1.257 57.405 56.100 0.081 0.000 1.512 149 R CB -1.593 28.698 30.300 -0.015 0.000 2.154 149 R HN 0.422 nan 8.270 nan 0.000 0.409 150 D N 0.266 120.875 120.400 0.349 0.000 2.992 150 D HA 0.213 4.933 4.640 0.132 0.000 0.372 150 D C -1.296 175.115 176.300 0.185 0.000 1.374 150 D CA -0.343 53.811 54.000 0.256 0.000 0.769 150 D CB 0.427 41.339 40.800 0.186 0.000 1.215 150 D HN -0.058 nan 8.370 nan 0.000 0.473 151 L N 2.065 123.281 121.223 -0.013 0.000 2.360 151 L HA 0.396 4.816 4.340 0.132 0.000 0.276 151 L C 0.176 176.969 176.870 -0.128 0.000 1.121 151 L CA 0.603 55.286 54.840 -0.261 0.000 0.845 151 L CB 0.152 42.043 42.059 -0.281 0.000 1.143 151 L HN 0.169 nan 8.230 nan 0.000 0.452 152 K N 2.952 123.217 120.400 -0.224 0.000 2.578 152 K HA 0.500 4.900 4.320 0.132 0.000 0.287 152 K C -2.705 173.659 176.600 -0.393 0.000 1.010 152 K CA -1.601 54.413 56.287 -0.455 0.000 0.889 152 K CB 0.570 32.898 32.500 -0.288 0.000 1.514 152 K HN -0.004 nan 8.250 nan 0.000 0.424 153 P HA -0.256 nan 4.420 nan 0.000 0.216 153 P C 1.315 178.527 177.300 -0.147 0.000 1.153 153 P CA 2.076 65.018 63.100 -0.264 0.000 0.858 153 P CB 0.031 31.604 31.700 -0.211 0.000 0.789 154 S N -1.838 113.783 115.700 -0.132 0.000 2.474 154 S HA -0.089 4.460 4.470 0.132 0.000 0.235 154 S C 1.459 176.060 174.600 0.002 0.000 0.997 154 S CA 1.011 59.156 58.200 -0.093 0.000 0.949 154 S CB -1.358 61.756 63.200 -0.142 0.000 0.766 154 S HN 0.234 nan 8.310 nan 0.000 0.517 155 N N 0.412 119.123 118.700 0.018 0.000 2.268 155 N HA 0.349 5.168 4.740 0.132 0.000 0.204 155 N C -1.053 174.480 175.510 0.038 0.000 1.124 155 N CA -0.083 53.037 53.050 0.118 0.000 0.838 155 N CB 0.233 38.787 38.487 0.112 0.000 0.994 155 N HN 0.358 nan 8.380 nan 0.000 0.489 156 L N 1.138 122.356 121.223 -0.008 0.000 2.342 156 L HA 0.556 4.976 4.340 0.132 0.000 0.276 156 L C -0.424 176.442 176.870 -0.007 0.000 0.997 156 L CA -0.794 54.021 54.840 -0.041 0.000 0.838 156 L CB 1.644 43.642 42.059 -0.102 0.000 1.224 156 L HN -0.076 nan 8.230 nan 0.000 0.416 157 A N 3.856 126.682 122.820 0.011 0.000 2.331 157 A HA 0.792 5.191 4.320 0.132 0.000 0.283 157 A C -0.390 177.191 177.584 -0.006 0.000 1.142 157 A CA -0.326 51.727 52.037 0.026 0.000 0.812 157 A CB 0.933 19.957 19.000 0.041 0.000 1.074 157 A HN 0.432 nan 8.150 nan 0.000 0.497 158 V N 3.486 123.405 119.914 0.008 0.000 2.733 158 V HA 0.289 4.488 4.120 0.132 0.000 0.306 158 V C -0.608 175.505 176.094 0.031 0.000 1.084 158 V CA -1.073 61.230 62.300 0.006 0.000 0.905 158 V CB 1.925 33.751 31.823 0.004 0.000 1.010 158 V HN 1.108 nan 8.190 nan 0.000 0.424 159 N N 2.555 121.277 118.700 0.036 0.000 2.434 159 N HA 0.188 5.008 4.740 0.132 0.000 0.266 159 N C 0.993 176.543 175.510 0.067 0.000 1.223 159 N CA -0.235 52.844 53.050 0.048 0.000 0.972 159 N CB 0.465 38.976 38.487 0.040 0.000 1.207 159 N HN 0.837 nan 8.380 nan 0.000 0.525 160 E N -0.904 119.333 120.200 0.061 0.000 2.219 160 E HA -0.264 4.165 4.350 0.132 0.000 0.198 160 E C -0.229 176.416 176.600 0.074 0.000 0.998 160 E CA 1.639 58.077 56.400 0.063 0.000 0.818 160 E CB -0.433 29.295 29.700 0.047 0.000 0.741 160 E HN 0.639 nan 8.360 nan 0.000 0.477 161 D N 0.272 120.718 120.400 0.078 0.000 2.338 161 D HA 0.079 4.798 4.640 0.132 0.000 0.239 161 D C -0.172 176.245 176.300 0.195 0.000 1.095 161 D CA 0.558 54.616 54.000 0.095 0.000 0.888 161 D CB 0.179 41.025 40.800 0.076 0.000 0.899 161 D HN 0.023 nan 8.370 nan 0.000 0.525 162 S N -0.201 115.623 115.700 0.206 0.000 3.445 162 S HA -0.245 4.304 4.470 0.132 0.000 0.319 162 S C 0.118 174.844 174.600 0.209 0.000 1.209 162 S CA 0.504 58.870 58.200 0.277 0.000 0.934 162 S CB -1.314 62.199 63.200 0.522 0.000 0.999 162 S HN 0.514 nan 8.310 nan 0.000 0.582 163 E N 0.221 120.515 120.200 0.156 0.000 2.344 163 E HA 0.457 4.887 4.350 0.132 0.000 0.270 163 E C -0.017 176.549 176.600 -0.057 0.000 1.021 163 E CA -0.019 56.400 56.400 0.032 0.000 0.887 163 E CB 0.800 30.538 29.700 0.062 0.000 0.997 163 E HN 0.451 nan 8.360 nan 0.000 0.429 164 L N 2.804 123.942 121.223 -0.141 0.000 2.362 164 L HA 0.510 4.930 4.340 0.132 0.000 0.271 164 L C -1.285 175.516 176.870 -0.116 0.000 1.002 164 L CA -0.638 54.122 54.840 -0.133 0.000 0.818 164 L CB 1.193 43.136 42.059 -0.195 0.000 1.298 164 L HN 0.380 nan 8.230 nan 0.000 0.420 165 K N 5.452 125.802 120.400 -0.083 0.000 2.443 165 K HA 0.515 4.915 4.320 0.132 0.000 0.252 165 K C -1.146 175.419 176.600 -0.059 0.000 0.933 165 K CA -0.655 55.592 56.287 -0.066 0.000 0.792 165 K CB 2.482 34.955 32.500 -0.045 0.000 1.185 165 K HN 0.531 nan 8.250 nan 0.000 0.425 166 I N 4.597 125.127 120.570 -0.066 0.000 2.556 166 I HA 0.127 4.377 4.170 0.132 0.000 0.284 166 I C -0.101 176.025 176.117 0.014 0.000 1.114 166 I CA -0.090 61.182 61.300 -0.046 0.000 1.418 166 I CB 0.147 38.105 38.000 -0.070 0.000 1.394 166 I HN 0.302 nan 8.210 nan 0.000 0.552 167 L N 5.108 126.368 121.223 0.061 0.000 2.257 167 L HA 0.648 5.067 4.340 0.132 0.000 0.257 167 L C -0.853 176.114 176.870 0.162 0.000 1.033 167 L CA -0.797 54.070 54.840 0.045 0.000 0.835 167 L CB 1.621 43.682 42.059 0.003 0.000 1.398 167 L HN 0.387 nan 8.230 nan 0.000 0.429 168 D N -0.889 119.517 120.400 0.009 0.000 2.336 168 D HA 0.298 5.017 4.640 0.132 0.000 0.248 168 D C -0.056 176.219 176.300 -0.042 0.000 1.326 168 D CA -0.341 53.668 54.000 0.015 0.000 0.973 168 D CB 0.871 41.551 40.800 -0.200 0.000 1.255 168 D HN 0.309 nan 8.370 nan 0.000 0.558 169 F N 1.459 121.406 119.950 -0.006 0.000 2.293 169 F HA 0.162 4.768 4.527 0.131 0.000 0.300 169 F C 2.071 177.847 175.800 -0.039 0.000 1.086 169 F CA 1.041 59.026 58.000 -0.024 0.000 1.375 169 F CB -0.028 38.963 39.000 -0.014 0.000 1.045 169 F HN 0.393 nan 8.300 nan 0.000 0.516 185 T N -0.986 113.315 114.554 -0.422 0.000 2.977 185 T HA -0.022 4.408 4.350 0.132 0.000 0.271 185 T C 1.498 176.173 174.700 -0.042 0.000 1.105 185 T CA 1.532 63.545 62.100 -0.145 0.000 1.116 185 T CB -0.365 68.445 68.868 -0.096 0.000 0.878 185 T HN 0.462 nan 8.240 nan 0.000 0.509 186 R N -1.063 119.369 120.500 -0.114 0.000 2.312 186 R HA 0.190 4.610 4.340 0.132 0.000 0.205 186 R C 1.384 177.780 176.300 0.160 0.000 0.904 186 R CA -0.040 56.075 56.100 0.026 0.000 1.052 186 R CB 0.024 30.337 30.300 0.022 0.000 1.014 186 R HN 0.395 nan 8.270 nan 0.000 0.503 187 W N -0.265 121.011 121.300 -0.041 0.000 2.525 187 W HA -0.056 4.678 4.660 0.122 0.000 0.259 187 W C 0.690 177.002 176.519 -0.345 0.000 1.253 187 W CA 0.569 57.763 57.345 -0.251 0.000 1.262 187 W CB -0.333 28.829 29.460 -0.496 0.000 1.122 187 W HN 0.141 nan 8.180 nan 0.000 0.607 188 Y N -0.819 119.703 120.300 0.371 0.000 2.481 188 Y HA 0.274 4.904 4.550 0.133 0.000 0.247 188 Y C 1.045 177.156 175.900 0.351 0.000 1.151 188 Y CA -0.576 57.722 58.100 0.331 0.000 1.238 188 Y CB -0.242 38.342 38.460 0.207 0.000 1.179 188 Y HN -0.400 nan 8.280 nan 0.000 0.524 189 R N 1.538 122.241 120.500 0.338 0.000 2.389 189 R HA 0.465 4.884 4.340 0.132 0.000 0.295 189 R C 0.354 176.655 176.300 0.001 0.000 1.075 189 R CA -0.255 55.943 56.100 0.163 0.000 1.005 189 R CB 0.697 31.029 30.300 0.055 0.000 0.987 189 R HN 0.168 nan 8.270 nan 0.000 0.452 190 A N 5.621 128.327 122.820 -0.189 0.000 2.531 190 A HA 0.107 4.506 4.320 0.132 0.000 0.236 190 A C -1.282 175.923 177.584 -0.633 0.000 1.062 190 A CA -1.140 50.443 52.037 -0.756 0.000 0.760 190 A CB 0.005 18.754 19.000 -0.419 0.000 0.995 190 A HN 0.548 nan 8.150 nan 0.000 0.501 191 P HA -0.240 nan 4.420 nan 0.000 0.216 191 P C 1.198 178.375 177.300 -0.206 0.000 1.150 191 P CA 1.760 64.572 63.100 -0.480 0.000 0.843 191 P CB -0.016 31.367 31.700 -0.528 0.000 0.787 192 E N 0.419 120.489 120.200 -0.217 0.000 2.153 192 E HA -0.155 4.275 4.350 0.132 0.000 0.194 192 E C 2.126 178.921 176.600 0.325 0.000 0.988 192 E CA 1.103 57.534 56.400 0.052 0.000 0.811 192 E CB -1.210 28.323 29.700 -0.278 0.000 0.746 192 E HN 0.300 nan 8.360 nan 0.000 0.466 193 I N 0.850 121.457 120.570 0.061 0.000 2.252 193 I HA -0.212 4.037 4.170 0.132 0.000 0.245 193 I C 2.710 178.882 176.117 0.092 0.000 1.102 193 I CA 0.930 62.217 61.300 -0.021 0.000 1.385 193 I CB -0.352 37.471 38.000 -0.295 0.000 1.064 193 I HN 0.033 nan 8.210 nan 0.000 0.414 194 M N 0.205 119.810 119.600 0.009 0.000 2.267 194 M HA -0.176 4.384 4.480 0.132 0.000 0.263 194 M C 1.976 178.395 176.300 0.200 0.000 1.063 194 M CA 1.704 57.005 55.300 0.001 0.000 1.090 194 M CB -0.765 31.706 32.600 -0.216 0.000 1.392 194 M HN 0.304 nan 8.290 nan 0.000 0.422 195 L N -0.655 120.691 121.223 0.205 0.000 2.667 195 L HA 0.111 4.530 4.340 0.132 0.000 0.232 195 L C 0.396 177.395 176.870 0.214 0.000 1.138 195 L CA -0.233 54.739 54.840 0.219 0.000 0.921 195 L CB -0.362 41.851 42.059 0.257 0.000 1.180 195 L HN 0.342 nan 8.230 nan 0.000 0.487 196 N N -0.116 118.747 118.700 0.272 0.000 2.735 196 N HA -0.246 4.574 4.740 0.132 0.000 0.248 196 N C -0.113 175.514 175.510 0.195 0.000 1.083 196 N CA 0.219 53.412 53.050 0.239 0.000 0.703 196 N CB -0.746 37.806 38.487 0.109 0.000 1.005 196 N HN 0.336 nan 8.380 nan 0.000 0.550 197 W N -0.187 121.152 121.300 0.065 0.000 2.160 197 W HA 0.003 4.720 4.660 0.095 0.000 0.352 197 W C 1.297 177.556 176.519 -0.434 0.000 1.288 197 W CA 0.181 57.455 57.345 -0.119 0.000 1.279 197 W CB 0.267 29.678 29.460 -0.080 0.000 1.181 197 W HN 0.170 nan 8.180 nan 0.000 0.593 198 M N 2.530 122.023 119.600 -0.178 0.000 2.306 198 M HA 0.025 4.584 4.480 0.132 0.000 0.292 198 M C -0.616 175.279 176.300 -0.675 0.000 1.018 198 M CA 0.388 55.398 55.300 -0.484 0.000 1.007 198 M CB -0.634 31.757 32.600 -0.349 0.000 1.510 198 M HN 0.285 nan 8.290 nan 0.000 0.537 199 H N -0.897 118.010 119.070 -0.271 0.000 2.355 199 H HA 0.329 4.963 4.556 0.130 0.000 0.232 199 H C -1.092 174.132 175.328 -0.175 0.000 1.422 199 H CA -0.426 55.532 56.048 -0.150 0.000 1.261 199 H CB -0.309 29.450 29.762 -0.006 0.000 1.595 199 H HN -0.012 nan 8.280 nan 0.000 0.529 200 Y N 1.535 121.889 120.300 0.091 0.000 2.497 200 Y HA -0.024 4.588 4.550 0.103 0.000 0.334 200 Y C 1.315 177.210 175.900 -0.010 0.000 1.199 200 Y CA -0.338 57.767 58.100 0.008 0.000 1.425 200 Y CB 0.390 38.850 38.460 0.000 0.000 1.291 200 Y HN 0.546 nan 8.280 nan 0.000 0.562 201 N N 1.670 120.436 118.700 0.110 0.000 2.485 201 N HA 0.105 4.925 4.740 0.132 0.000 0.280 201 N C 0.171 175.669 175.510 -0.020 0.000 1.205 201 N CA -0.605 52.463 53.050 0.030 0.000 0.959 201 N CB 0.966 39.451 38.487 -0.005 0.000 1.206 201 N HN 0.738 nan 8.380 nan 0.000 0.545 202 Q N -0.608 119.113 119.800 -0.133 0.000 2.248 202 Q HA -0.138 4.281 4.340 0.132 0.000 0.208 202 Q C 1.456 177.347 176.000 -0.182 0.000 0.984 202 Q CA 2.212 57.801 55.803 -0.356 0.000 0.875 202 Q CB -0.390 27.908 28.738 -0.733 0.000 0.910 202 Q HN 0.873 nan 8.270 nan 0.000 0.433 203 T N -1.842 112.684 114.554 -0.047 0.000 3.155 203 T HA -0.038 4.391 4.350 0.132 0.000 0.264 203 T C 1.871 176.637 174.700 0.111 0.000 1.160 203 T CA 0.771 62.908 62.100 0.062 0.000 1.075 203 T CB -0.536 68.373 68.868 0.068 0.000 0.921 203 T HN 0.271 nan 8.240 nan 0.000 0.533 204 V N 0.105 120.057 119.914 0.064 0.000 2.469 204 V HA -0.162 4.037 4.120 0.132 0.000 0.251 204 V C 2.037 178.225 176.094 0.156 0.000 1.064 204 V CA 2.000 64.341 62.300 0.068 0.000 1.066 204 V CB -0.755 31.037 31.823 -0.051 0.000 0.667 204 V HN 0.271 nan 8.190 nan 0.000 0.461 205 D N 0.374 120.873 120.400 0.165 0.000 2.183 205 D HA -0.004 4.716 4.640 0.132 0.000 0.203 205 D C 2.203 178.613 176.300 0.183 0.000 0.969 205 D CA 1.213 55.329 54.000 0.193 0.000 0.842 205 D CB -0.050 40.924 40.800 0.290 0.000 0.957 205 D HN 0.427 nan 8.370 nan 0.000 0.484 206 I N 0.398 121.090 120.570 0.204 0.000 2.315 206 I HA -0.205 4.045 4.170 0.132 0.000 0.248 206 I C 2.373 178.597 176.117 0.178 0.000 1.117 206 I CA 0.637 62.032 61.300 0.159 0.000 1.404 206 I CB -0.934 37.156 38.000 0.149 0.000 1.071 206 I HN 0.264 nan 8.210 nan 0.000 0.419 207 W N 2.243 123.586 121.300 0.071 0.000 2.317 207 W HA -0.284 4.474 4.660 0.163 0.000 0.318 207 W C 2.588 179.182 176.519 0.126 0.000 1.227 207 W CA 2.158 59.561 57.345 0.096 0.000 1.269 207 W CB -0.322 29.183 29.460 0.076 0.000 1.155 207 W HN 0.118 nan 8.180 nan 0.000 0.484 208 S N 0.729 116.643 115.700 0.357 0.000 2.359 208 S HA -0.212 4.338 4.470 0.132 0.000 0.224 208 S C 1.836 176.508 174.600 0.121 0.000 1.035 208 S CA 1.864 60.229 58.200 0.276 0.000 1.018 208 S CB -0.934 62.397 63.200 0.218 0.000 0.876 208 S HN 0.149 nan 8.310 nan 0.000 0.448 209 V N 1.930 121.874 119.914 0.050 0.000 2.287 209 V HA -0.205 3.994 4.120 0.132 0.000 0.248 209 V C 2.675 178.746 176.094 -0.038 0.000 1.053 209 V CA 1.993 64.288 62.300 -0.009 0.000 1.027 209 V CB -1.692 30.122 31.823 -0.016 0.000 0.646 209 V HN 0.596 nan 8.190 nan 0.000 0.447 210 G N -0.927 107.822 108.800 -0.086 0.000 2.476 210 G HA2 -0.309 3.731 3.960 0.132 0.000 0.218 210 G HA3 -0.309 3.731 3.960 0.132 0.000 0.218 210 G C 1.739 176.527 174.900 -0.187 0.000 1.164 210 G CA 1.474 46.466 45.100 -0.180 0.000 0.768 210 G HN 0.552 nan 8.290 nan 0.000 0.560 211 C N 0.290 119.502 119.300 -0.146 0.000 2.429 211 C HA 0.031 4.571 4.460 0.132 0.000 0.277 211 C C 2.853 177.902 174.990 0.098 0.000 1.262 211 C CA 0.540 59.536 59.018 -0.037 0.000 1.733 211 C CB -1.052 26.788 27.740 0.167 0.000 2.010 211 C HN 0.473 nan 8.230 nan 0.000 0.483 212 I N 0.322 120.975 120.570 0.138 0.000 2.202 212 I HA -0.274 3.975 4.170 0.132 0.000 0.242 212 I C 2.693 178.810 176.117 -0.000 0.000 1.091 212 I CA 1.729 63.075 61.300 0.078 0.000 1.368 212 I CB -0.483 37.491 38.000 -0.042 0.000 1.058 212 I HN 0.356 nan 8.210 nan 0.000 0.410 213 M N 0.791 120.363 119.600 -0.046 0.000 2.080 213 M HA -0.249 4.310 4.480 0.132 0.000 0.260 213 M C 2.444 178.664 176.300 -0.133 0.000 1.068 213 M CA 2.306 57.560 55.300 -0.076 0.000 1.109 213 M CB -0.162 32.381 32.600 -0.095 0.000 1.342 213 M HN 0.281 nan 8.290 nan 0.000 0.405 214 A N -0.125 122.578 122.820 -0.194 0.000 1.908 214 A HA -0.267 4.132 4.320 0.132 0.000 0.218 214 A C 1.958 179.508 177.584 -0.056 0.000 1.181 214 A CA 2.198 54.107 52.037 -0.212 0.000 0.627 214 A CB -0.982 17.909 19.000 -0.183 0.000 0.818 214 A HN 0.731 nan 8.150 nan 0.000 0.445 215 E N -0.316 119.865 120.200 -0.032 0.000 2.106 215 E HA -0.114 4.316 4.350 0.132 0.000 0.192 215 E C 1.919 178.522 176.600 0.005 0.000 0.984 215 E CA 0.821 57.222 56.400 0.002 0.000 0.806 215 E CB -0.170 29.571 29.700 0.068 0.000 0.750 215 E HN 0.657 nan 8.360 nan 0.000 0.458 216 L N 0.421 121.640 121.223 -0.008 0.000 2.093 216 L HA -0.176 4.243 4.340 0.132 0.000 0.208 216 L C 2.459 179.329 176.870 -0.001 0.000 1.085 216 L CA 0.737 55.568 54.840 -0.015 0.000 0.755 216 L CB -0.296 41.741 42.059 -0.037 0.000 0.904 216 L HN 0.242 nan 8.230 nan 0.000 0.435 217 L N -0.600 120.619 121.223 -0.006 0.000 2.072 217 L HA -0.131 4.288 4.340 0.132 0.000 0.205 217 L C 2.653 179.544 176.870 0.035 0.000 1.079 217 L CA 1.794 56.641 54.840 0.012 0.000 0.752 217 L CB -0.524 41.516 42.059 -0.031 0.000 0.906 217 L HN 0.419 nan 8.230 nan 0.000 0.436 218 T N -4.725 109.852 114.554 0.039 0.000 3.037 218 T HA 0.206 4.635 4.350 0.132 0.000 0.251 218 T C 1.488 176.193 174.700 0.009 0.000 1.079 218 T CA 0.495 62.619 62.100 0.039 0.000 1.067 218 T CB 0.617 69.514 68.868 0.048 0.000 0.948 218 T HN 0.398 nan 8.240 nan 0.000 0.496 219 G N 2.600 111.406 108.800 0.009 0.000 2.148 219 G HA2 -0.265 3.774 3.960 0.132 0.000 0.254 219 G HA3 -0.265 3.774 3.960 0.132 0.000 0.254 219 G C 0.051 174.945 174.900 -0.010 0.000 0.981 219 G CA 0.239 45.342 45.100 0.005 0.000 0.670 219 G HN 1.020 nan 8.290 nan 0.000 0.528 220 R N -0.788 119.693 120.500 -0.031 0.000 2.651 220 R HA 0.630 5.049 4.340 0.132 0.000 0.278 220 R C -0.337 175.895 176.300 -0.114 0.000 1.010 220 R CA -0.463 55.594 56.100 -0.072 0.000 0.896 220 R CB 0.609 30.848 30.300 -0.101 0.000 1.211 220 R HN 0.042 nan 8.270 nan 0.000 0.456 221 T N 3.235 117.692 114.554 -0.162 0.000 2.905 221 T HA -0.045 4.384 4.350 0.132 0.000 0.299 221 T C 1.258 175.739 174.700 -0.364 0.000 1.024 221 T CA -0.172 61.764 62.100 -0.272 0.000 1.151 221 T CB 0.507 69.063 68.868 -0.520 0.000 0.987 221 T HN 0.539 nan 8.240 nan 0.000 0.535 222 L N 2.766 123.737 121.223 -0.419 0.000 2.044 222 L HA 0.270 4.690 4.340 0.132 0.000 0.205 222 L C 0.518 176.909 176.870 -0.797 0.000 1.075 222 L CA 1.602 56.050 54.840 -0.654 0.000 0.747 222 L CB -0.148 41.414 42.059 -0.829 0.000 0.903 222 L HN 0.706 nan 8.230 nan 0.000 0.435 223 F N 1.357 121.126 119.950 -0.301 0.000 2.449 223 F HA 0.374 4.990 4.527 0.148 0.000 0.329 223 F C -2.016 173.440 175.800 -0.573 0.000 1.245 223 F CA -1.748 56.076 58.000 -0.292 0.000 1.193 223 F CB 0.480 39.420 39.000 -0.100 0.000 1.425 223 F HN 0.028 nan 8.300 nan 0.000 0.544 224 P HA 0.116 nan 4.420 nan 0.000 0.231 224 P C 0.543 177.570 177.300 -0.455 0.000 1.811 224 P CA 0.227 62.556 63.100 -1.285 0.000 1.051 224 P CB 0.319 31.341 31.700 -1.130 0.000 1.951 225 G N 1.500 110.239 108.800 -0.103 0.000 2.491 225 G HA2 0.196 4.236 3.960 0.132 0.000 0.242 225 G HA3 0.196 4.236 3.960 0.132 0.000 0.242 225 G C 1.164 176.257 174.900 0.320 0.000 1.266 225 G CA -0.106 45.085 45.100 0.153 0.000 0.844 225 G HN 0.353 nan 8.290 nan 0.000 0.571 226 T N -1.724 112.944 114.554 0.189 0.000 3.035 226 T HA 0.149 4.579 4.350 0.132 0.000 0.259 226 T C 0.524 175.315 174.700 0.151 0.000 1.078 226 T CA 1.056 63.263 62.100 0.179 0.000 1.132 226 T CB -0.047 68.887 68.868 0.109 0.000 0.900 226 T HN 0.675 nan 8.240 nan 0.000 0.480 227 D N -1.293 119.190 120.400 0.137 0.000 2.825 227 D HA 0.247 4.966 4.640 0.132 0.000 0.327 227 D C 0.577 176.963 176.300 0.143 0.000 1.277 227 D CA -0.828 53.251 54.000 0.131 0.000 0.950 227 D CB 0.222 41.084 40.800 0.103 0.000 1.438 227 D HN -0.071 nan 8.370 nan 0.000 0.526 228 H N -0.780 118.317 119.070 0.045 0.000 2.290 228 H HA -0.004 4.549 4.556 -0.005 0.000 0.298 228 H C 1.665 177.010 175.328 0.029 0.000 1.087 228 H CA 2.130 58.199 56.048 0.035 0.000 1.291 228 H CB 0.036 29.806 29.762 0.015 0.000 1.369 228 H HN 0.305 nan 8.280 nan 0.000 0.492 229 I N 0.195 120.846 120.570 0.134 0.000 2.353 229 I HA -0.179 4.071 4.170 0.132 0.000 0.248 229 I C 1.934 178.075 176.117 0.039 0.000 1.119 229 I CA 1.294 62.633 61.300 0.065 0.000 1.417 229 I CB -0.890 37.145 38.000 0.058 0.000 1.078 229 I HN 0.359 nan 8.210 nan 0.000 0.421 230 D N 0.617 121.049 120.400 0.052 0.000 2.149 230 D HA -0.274 4.446 4.640 0.132 0.000 0.198 230 D C 2.141 178.457 176.300 0.028 0.000 0.990 230 D CA 1.329 55.356 54.000 0.045 0.000 0.839 230 D CB 0.132 40.969 40.800 0.061 0.000 0.948 230 D HN 0.183 nan 8.370 nan 0.000 0.460 231 Q N -0.096 119.719 119.800 0.024 0.000 2.061 231 Q HA -0.123 4.297 4.340 0.132 0.000 0.204 231 Q C 2.182 178.135 176.000 -0.079 0.000 0.984 231 Q CA 1.492 57.294 55.803 -0.001 0.000 0.846 231 Q CB -0.406 28.324 28.738 -0.013 0.000 0.902 231 Q HN 0.410 nan 8.270 nan 0.000 0.421 232 L N 0.205 121.378 121.223 -0.085 0.000 2.046 232 L HA -0.185 4.234 4.340 0.132 0.000 0.208 232 L C 2.584 179.421 176.870 -0.054 0.000 1.077 232 L CA 1.661 56.446 54.840 -0.091 0.000 0.747 232 L CB -0.543 41.486 42.059 -0.050 0.000 0.896 232 L HN 0.265 nan 8.230 nan 0.000 0.432 233 K N 0.691 121.084 120.400 -0.011 0.000 2.032 233 K HA -0.210 4.189 4.320 0.132 0.000 0.209 233 K C 2.126 178.727 176.600 0.002 0.000 1.048 233 K CA 1.544 57.839 56.287 0.013 0.000 0.927 233 K CB -0.153 32.365 32.500 0.030 0.000 0.712 233 K HN 0.234 nan 8.250 nan 0.000 0.441 234 L N 0.711 121.932 121.223 -0.003 0.000 2.046 234 L HA -0.188 4.232 4.340 0.132 0.000 0.208 234 L C 2.498 179.372 176.870 0.006 0.000 1.077 234 L CA 1.085 55.956 54.840 0.052 0.000 0.747 234 L CB -0.426 41.708 42.059 0.125 0.000 0.896 234 L HN 0.248 nan 8.230 nan 0.000 0.432 235 I N -0.108 120.286 120.570 -0.293 0.000 2.142 235 I HA -0.330 3.919 4.170 0.132 0.000 0.240 235 I C 2.457 178.517 176.117 -0.095 0.000 1.078 235 I CA 1.475 62.441 61.300 -0.556 0.000 1.343 235 I CB -0.260 37.419 38.000 -0.534 0.000 1.046 235 I HN 0.198 nan 8.210 nan 0.000 0.405 236 L N 0.072 121.270 121.223 -0.040 0.000 2.131 236 L HA -0.194 4.226 4.340 0.132 0.000 0.210 236 L C 2.709 179.618 176.870 0.065 0.000 1.092 236 L CA 1.199 56.059 54.840 0.034 0.000 0.759 236 L CB -0.603 41.476 42.059 0.034 0.000 0.903 236 L HN 0.208 nan 8.230 nan 0.000 0.435 237 R N -0.350 120.185 120.500 0.059 0.000 2.096 237 R HA -0.188 4.231 4.340 0.132 0.000 0.235 237 R C 2.172 178.525 176.300 0.089 0.000 1.127 237 R CA 1.294 57.433 56.100 0.064 0.000 0.968 237 R CB -0.311 30.020 30.300 0.051 0.000 0.861 237 R HN 0.236 nan 8.270 nan 0.000 0.440 238 L N 0.244 121.555 121.223 0.147 0.000 2.102 238 L HA -0.057 4.362 4.340 0.132 0.000 0.202 238 L C 2.051 179.072 176.870 0.252 0.000 1.076 238 L CA 1.102 56.037 54.840 0.159 0.000 0.761 238 L CB 0.099 42.293 42.059 0.226 0.000 0.921 238 L HN 0.020 nan 8.230 nan 0.000 0.444 239 V N -2.419 117.663 119.914 0.280 0.000 3.506 239 V HA 0.548 4.748 4.120 0.132 0.000 0.263 239 V C 0.994 177.212 176.094 0.206 0.000 1.203 239 V CA 0.251 62.745 62.300 0.323 0.000 1.133 239 V CB -1.236 30.815 31.823 0.381 0.000 0.802 239 V HN 0.607 nan 8.190 nan 0.000 0.459 240 G N 0.834 109.724 108.800 0.149 0.000 2.663 240 G HA2 0.020 4.060 3.960 0.132 0.000 0.686 240 G HA3 0.020 4.060 3.960 0.132 0.000 0.686 240 G C -0.220 174.728 174.900 0.081 0.000 1.288 240 G CA -0.186 44.976 45.100 0.102 0.000 0.836 240 G HN 1.392 nan 8.290 nan 0.000 0.584 241 T N -0.364 114.225 114.554 0.058 0.000 2.868 241 T HA 0.625 5.055 4.350 0.132 0.000 0.292 241 T C -1.967 172.764 174.700 0.052 0.000 1.028 241 T CA -0.689 61.440 62.100 0.048 0.000 1.059 241 T CB 1.224 70.108 68.868 0.026 0.000 0.991 241 T HN 0.531 nan 8.240 nan 0.000 0.531 242 P HA 0.294 nan 4.420 nan 0.000 0.265 242 P C 0.609 177.936 177.300 0.045 0.000 1.193 242 P CA -0.069 63.064 63.100 0.055 0.000 0.765 242 P CB 0.097 31.839 31.700 0.071 0.000 0.823 243 G N 1.488 110.313 108.800 0.042 0.000 2.621 243 G HA2 0.326 4.366 3.960 0.132 0.000 0.271 243 G HA3 0.326 4.366 3.960 0.132 0.000 0.271 243 G C 1.161 176.081 174.900 0.033 0.000 1.236 243 G CA -0.009 45.111 45.100 0.034 0.000 0.958 243 G HN 0.479 nan 8.290 nan 0.000 0.512 244 A N -0.800 122.035 122.820 0.026 0.000 1.917 244 A HA -0.131 4.269 4.320 0.132 0.000 0.219 244 A C 2.106 179.707 177.584 0.029 0.000 1.182 244 A CA 2.270 54.322 52.037 0.025 0.000 0.633 244 A CB -0.689 18.322 19.000 0.019 0.000 0.819 244 A HN 0.814 nan 8.150 nan 0.000 0.448 245 E N -0.801 119.416 120.200 0.027 0.000 2.058 245 E HA -0.219 4.211 4.350 0.132 0.000 0.194 245 E C 1.895 178.517 176.600 0.035 0.000 0.997 245 E CA 1.488 57.904 56.400 0.027 0.000 0.801 245 E CB -0.211 29.503 29.700 0.022 0.000 0.746 245 E HN 0.435 nan 8.360 nan 0.000 0.450 246 L N 1.001 122.248 121.223 0.041 0.000 2.044 246 L HA -0.085 4.334 4.340 0.132 0.000 0.205 246 L C 2.253 179.171 176.870 0.080 0.000 1.075 246 L CA 1.380 56.253 54.840 0.054 0.000 0.747 246 L CB -0.640 41.448 42.059 0.049 0.000 0.903 246 L HN 0.303 nan 8.230 nan 0.000 0.435 247 L N -0.534 120.732 121.223 0.071 0.000 2.081 247 L HA -0.313 4.106 4.340 0.132 0.000 0.212 247 L C 2.468 179.378 176.870 0.066 0.000 1.080 247 L CA 1.706 56.590 54.840 0.073 0.000 0.754 247 L CB -0.295 41.794 42.059 0.050 0.000 0.893 247 L HN 0.345 nan 8.230 nan 0.000 0.433 248 K N -0.268 120.162 120.400 0.051 0.000 2.281 248 K HA -0.180 4.220 4.320 0.132 0.000 0.203 248 K C 1.556 178.187 176.600 0.052 0.000 1.046 248 K CA 1.135 57.447 56.287 0.042 0.000 0.938 248 K CB 0.097 32.615 32.500 0.031 0.000 0.737 248 K HN 0.305 nan 8.250 nan 0.000 0.458 249 K N 0.163 120.609 120.400 0.078 0.000 2.387 249 K HA 0.168 4.567 4.320 0.132 0.000 0.198 249 K C -0.245 176.448 176.600 0.156 0.000 1.022 249 K CA -0.014 56.332 56.287 0.099 0.000 1.128 249 K CB 0.524 33.081 32.500 0.095 0.000 0.853 249 K HN 0.068 nan 8.250 nan 0.000 0.523 250 I N 1.112 121.764 120.570 0.136 0.000 2.301 250 I HA -0.014 4.236 4.170 0.132 0.000 0.292 250 I C 1.401 177.521 176.117 0.004 0.000 1.046 250 I CA -0.094 61.271 61.300 0.109 0.000 1.282 250 I CB 1.549 39.613 38.000 0.106 0.000 1.409 250 I HN 0.026 nan 8.210 nan 0.000 0.484 251 S N 3.621 119.291 115.700 -0.050 0.000 2.371 251 S HA -0.099 4.450 4.470 0.132 0.000 0.224 251 S C 1.234 175.777 174.600 -0.095 0.000 1.029 251 S CA 0.652 58.810 58.200 -0.070 0.000 0.978 251 S CB 0.122 63.272 63.200 -0.083 0.000 0.833 251 S HN 0.672 nan 8.310 nan 0.000 0.466 252 S N 1.534 117.137 115.700 -0.161 0.000 2.498 252 S HA 0.039 4.588 4.470 0.132 0.000 0.281 252 S C 1.165 175.713 174.600 -0.086 0.000 1.265 252 S CA -0.047 58.065 58.200 -0.147 0.000 1.071 252 S CB 0.550 63.614 63.200 -0.227 0.000 0.894 252 S HN 0.632 nan 8.310 nan 0.000 0.491 253 E N 4.089 124.254 120.200 -0.058 0.000 2.153 253 E HA -0.144 4.286 4.350 0.132 0.000 0.194 253 E C 1.832 178.421 176.600 -0.017 0.000 0.988 253 E CA 1.496 57.878 56.400 -0.030 0.000 0.811 253 E CB -0.387 29.299 29.700 -0.023 0.000 0.746 253 E HN 0.733 nan 8.360 nan 0.000 0.466 254 S N 1.291 116.974 115.700 -0.027 0.000 2.371 254 S HA -0.000 4.549 4.470 0.132 0.000 0.224 254 S C 2.352 176.966 174.600 0.022 0.000 1.029 254 S CA 0.674 58.871 58.200 -0.005 0.000 0.978 254 S CB -0.325 62.857 63.200 -0.029 0.000 0.833 254 S HN 0.428 nan 8.310 nan 0.000 0.466 255 A N 2.604 125.410 122.820 -0.022 0.000 1.883 255 A HA -0.078 4.321 4.320 0.132 0.000 0.217 255 A C 2.410 180.038 177.584 0.073 0.000 1.186 255 A CA 1.509 53.549 52.037 0.005 0.000 0.624 255 A CB -0.730 18.205 19.000 -0.109 0.000 0.822 255 A HN 0.573 nan 8.150 nan 0.000 0.444 256 R N -0.300 120.219 120.500 0.031 0.000 2.082 256 R HA -0.181 4.238 4.340 0.132 0.000 0.234 256 R C 2.118 178.447 176.300 0.049 0.000 1.136 256 R CA 1.958 58.081 56.100 0.039 0.000 0.935 256 R CB -0.664 29.646 30.300 0.016 0.000 0.842 256 R HN 0.738 nan 8.270 nan 0.000 0.430 257 N N -0.483 118.246 118.700 0.048 0.000 2.094 257 N HA -0.269 4.551 4.740 0.132 0.000 0.191 257 N C 1.754 177.303 175.510 0.064 0.000 1.023 257 N CA 1.525 54.603 53.050 0.046 0.000 0.857 257 N CB -0.272 38.244 38.487 0.047 0.000 1.013 257 N HN 0.270 nan 8.380 nan 0.000 0.426 258 Y N 1.518 121.815 120.300 -0.005 0.000 2.200 258 Y HA -0.065 4.590 4.550 0.175 0.000 0.290 258 Y C 2.028 177.934 175.900 0.010 0.000 1.137 258 Y CA 1.224 59.325 58.100 0.002 0.000 1.163 258 Y CB -0.064 38.397 38.460 0.000 0.000 0.988 258 Y HN -0.002 nan 8.280 nan 0.000 0.518 259 I N 0.097 120.686 120.570 0.032 0.000 2.315 259 I HA -0.313 3.937 4.170 0.132 0.000 0.248 259 I C 2.182 178.244 176.117 -0.092 0.000 1.117 259 I CA 1.400 62.680 61.300 -0.033 0.000 1.404 259 I CB -0.416 37.629 38.000 0.075 0.000 1.071 259 I HN 0.306 nan 8.210 nan 0.000 0.419 260 Q N 0.108 119.873 119.800 -0.059 0.000 2.291 260 Q HA -0.090 4.329 4.340 0.132 0.000 0.205 260 Q C 1.775 177.722 176.000 -0.087 0.000 0.970 260 Q CA 1.173 56.944 55.803 -0.053 0.000 0.876 260 Q CB 0.115 28.839 28.738 -0.023 0.000 0.935 260 Q HN 0.383 nan 8.270 nan 0.000 0.455 261 S N -0.043 115.567 115.700 -0.150 0.000 2.634 261 S HA 0.179 4.728 4.470 0.132 0.000 0.221 261 S C 0.306 174.782 174.600 -0.207 0.000 0.952 261 S CA -0.105 58.000 58.200 -0.159 0.000 0.930 261 S CB 0.221 63.332 63.200 -0.147 0.000 0.780 261 S HN 0.195 nan 8.310 nan 0.000 0.498 262 L N 1.365 122.454 121.223 -0.224 0.000 2.439 262 L HA 0.291 4.710 4.340 0.132 0.000 0.259 262 L C 0.368 177.180 176.870 -0.097 0.000 1.129 262 L CA -0.309 54.416 54.840 -0.192 0.000 0.803 262 L CB 0.578 42.527 42.059 -0.184 0.000 1.161 262 L HN -0.047 nan 8.230 nan 0.000 0.462 263 T N 1.586 116.099 114.554 -0.067 0.000 2.747 263 T HA 0.134 4.564 4.350 0.132 0.000 0.301 263 T C -0.093 174.594 174.700 -0.021 0.000 0.952 263 T CA -0.403 61.676 62.100 -0.036 0.000 0.983 263 T CB 0.269 69.123 68.868 -0.024 0.000 0.930 263 T HN 0.420 nan 8.240 nan 0.000 0.494 264 Q N 3.807 123.598 119.800 -0.015 0.000 2.275 264 Q HA 0.105 4.524 4.340 0.132 0.000 0.293 264 Q C -0.138 175.867 176.000 0.008 0.000 1.129 264 Q CA 0.569 56.371 55.803 -0.002 0.000 0.971 264 Q CB 0.171 28.910 28.738 0.001 0.000 1.098 264 Q HN 0.563 nan 8.270 nan 0.000 0.386 265 M N 5.421 125.031 119.600 0.017 0.000 2.300 265 M HA 0.366 4.925 4.480 0.132 0.000 0.348 265 M C -2.060 174.262 176.300 0.037 0.000 1.151 265 M CA -2.077 53.238 55.300 0.025 0.000 1.046 265 M CB 1.435 34.053 32.600 0.030 0.000 1.647 265 M HN 0.335 nan 8.290 nan 0.000 0.451 266 P HA 0.068 nan 4.420 nan 0.000 0.275 266 P C -1.080 176.264 177.300 0.072 0.000 1.227 266 P CA -0.288 62.842 63.100 0.049 0.000 0.781 266 P CB 0.531 32.255 31.700 0.040 0.000 0.906 267 K N 3.953 124.408 120.400 0.091 0.000 2.504 267 K HA -0.013 4.386 4.320 0.132 0.000 0.278 267 K C 0.376 177.067 176.600 0.152 0.000 1.025 267 K CA 0.184 56.556 56.287 0.142 0.000 1.093 267 K CB -0.054 32.526 32.500 0.134 0.000 0.873 267 K HN 0.426 nan 8.250 nan 0.000 0.483 268 M N 3.161 122.873 119.600 0.186 0.000 2.245 268 M HA -0.040 4.520 4.480 0.132 0.000 0.330 268 M C 0.772 177.226 176.300 0.257 0.000 1.098 268 M CA 0.156 55.549 55.300 0.155 0.000 1.172 268 M CB 0.265 32.911 32.600 0.077 0.000 1.467 268 M HN 0.582 nan 8.290 nan 0.000 0.454 269 N N 1.649 120.454 118.700 0.176 0.000 2.406 269 N HA 0.124 4.943 4.740 0.132 0.000 0.251 269 N C 0.146 175.828 175.510 0.286 0.000 1.069 269 N CA 0.129 53.305 53.050 0.211 0.000 0.947 269 N CB 0.469 39.020 38.487 0.108 0.000 1.111 269 N HN 0.560 nan 8.380 nan 0.000 0.497 270 F N 1.945 121.933 119.950 0.064 0.000 2.250 270 F HA -0.211 4.394 4.527 0.130 0.000 0.301 270 F C 2.334 178.233 175.800 0.165 0.000 1.077 270 F CA 0.667 58.761 58.000 0.157 0.000 1.348 270 F CB 0.182 39.336 39.000 0.257 0.000 1.040 270 F HN 0.618 nan 8.300 nan 0.000 0.509 271 A N 0.075 123.057 122.820 0.270 0.000 1.972 271 A HA -0.193 4.206 4.320 0.132 0.000 0.219 271 A C 1.609 179.237 177.584 0.073 0.000 1.169 271 A CA 1.620 53.751 52.037 0.157 0.000 0.635 271 A CB -0.504 18.557 19.000 0.101 0.000 0.810 271 A HN 0.288 nan 8.150 nan 0.000 0.446 272 N N -0.664 118.055 118.700 0.031 0.000 2.314 272 N HA 0.161 4.981 4.740 0.132 0.000 0.200 272 N C 0.834 176.261 175.510 -0.139 0.000 1.135 272 N CA 0.515 53.544 53.050 -0.036 0.000 0.835 272 N CB 0.888 39.363 38.487 -0.020 0.000 0.989 272 N HN 0.312 nan 8.380 nan 0.000 0.478 273 V N -1.117 118.646 119.914 -0.252 0.000 3.090 273 V HA 0.229 4.428 4.120 0.132 0.000 0.237 273 V C 0.101 175.773 176.094 -0.703 0.000 1.209 273 V CA 0.425 62.367 62.300 -0.597 0.000 1.209 273 V CB 0.142 31.370 31.823 -0.992 0.000 0.971 273 V HN -0.015 nan 8.190 nan 0.000 0.477 274 F N 1.993 121.888 119.950 -0.092 0.000 2.578 274 F HA 0.462 5.067 4.527 0.130 0.000 0.314 274 F C 0.317 176.089 175.800 -0.046 0.000 1.225 274 F CA -0.568 57.383 58.000 -0.082 0.000 1.215 274 F CB 0.025 38.975 39.000 -0.085 0.000 1.448 274 F HN -0.058 nan 8.300 nan 0.000 0.548 275 I N 1.693 122.277 120.570 0.025 0.000 2.668 275 I HA 0.082 4.332 4.170 0.132 0.000 0.285 275 I C 1.346 177.487 176.117 0.040 0.000 1.168 275 I CA 0.844 62.157 61.300 0.021 0.000 1.424 275 I CB -0.317 37.672 38.000 -0.017 0.000 1.377 275 I HN 0.765 nan 8.210 nan 0.000 0.560 276 G N 4.608 113.433 108.800 0.042 0.000 2.279 276 G HA2 -0.184 3.855 3.960 0.132 0.000 0.223 276 G HA3 -0.184 3.855 3.960 0.132 0.000 0.223 276 G C 0.529 175.457 174.900 0.048 0.000 1.015 276 G CA 0.047 45.171 45.100 0.039 0.000 0.621 276 G HN 1.001 nan 8.290 nan 0.000 0.506 277 A N 0.389 123.247 122.820 0.063 0.000 2.425 277 A HA 0.509 4.908 4.320 0.132 0.000 0.242 277 A C 0.774 178.379 177.584 0.035 0.000 1.077 277 A CA 0.573 52.639 52.037 0.048 0.000 0.781 277 A CB 0.102 19.124 19.000 0.038 0.000 1.020 277 A HN 0.880 nan 8.150 nan 0.000 0.494 278 N N 1.759 120.482 118.700 0.039 0.000 2.294 278 N HA -0.028 4.791 4.740 0.132 0.000 0.263 278 N C -1.347 174.162 175.510 -0.002 0.000 1.281 278 N CA -1.093 51.986 53.050 0.048 0.000 0.846 278 N CB 0.767 39.333 38.487 0.133 0.000 1.061 278 N HN 0.313 nan 8.380 nan 0.000 0.478 279 P HA -0.140 nan 4.420 nan 0.000 0.219 279 P C 1.652 178.941 177.300 -0.018 0.000 1.146 279 P CA 0.991 64.094 63.100 0.004 0.000 0.808 279 P CB 0.352 32.064 31.700 0.020 0.000 0.779 280 L N -0.640 120.587 121.223 0.006 0.000 2.083 280 L HA -0.135 4.284 4.340 0.132 0.000 0.209 280 L C 2.722 179.434 176.870 -0.264 0.000 1.083 280 L CA 1.527 56.391 54.840 0.041 0.000 0.752 280 L CB -1.059 41.119 42.059 0.198 0.000 0.899 280 L HN -0.033 nan 8.230 nan 0.000 0.433 281 A N -0.346 122.161 122.820 -0.523 0.000 1.873 281 A HA -0.138 4.261 4.320 0.132 0.000 0.215 281 A C 2.301 179.568 177.584 -0.529 0.000 1.186 281 A CA 1.621 53.104 52.037 -0.924 0.000 0.616 281 A CB -0.759 17.802 19.000 -0.732 0.000 0.823 281 A HN 0.185 nan 8.150 nan 0.000 0.442 282 V N 0.528 120.272 119.914 -0.283 0.000 2.343 282 V HA -0.272 3.927 4.120 0.132 0.000 0.247 282 V C 2.332 178.350 176.094 -0.126 0.000 1.051 282 V CA 2.513 64.728 62.300 -0.141 0.000 1.036 282 V CB -0.870 30.968 31.823 0.025 0.000 0.654 282 V HN 0.714 nan 8.190 nan 0.000 0.451 283 D N -0.210 120.118 120.400 -0.120 0.000 2.104 283 D HA -0.203 4.517 4.640 0.132 0.000 0.194 283 D C 1.978 178.178 176.300 -0.166 0.000 0.994 283 D CA 1.360 55.314 54.000 -0.077 0.000 0.830 283 D CB -0.162 40.672 40.800 0.057 0.000 0.959 283 D HN 0.263 nan 8.370 nan 0.000 0.452 284 L N 0.139 121.137 121.223 -0.376 0.000 2.042 284 L HA -0.092 4.327 4.340 0.132 0.000 0.210 284 L C 2.176 178.863 176.870 -0.305 0.000 1.076 284 L CA 1.486 56.009 54.840 -0.527 0.000 0.749 284 L CB -0.500 41.094 42.059 -0.775 0.000 0.893 284 L HN 0.206 nan 8.230 nan 0.000 0.432 285 L N -0.866 120.183 121.223 -0.289 0.000 2.083 285 L HA -0.185 4.235 4.340 0.132 0.000 0.209 285 L C 2.600 179.432 176.870 -0.065 0.000 1.083 285 L CA 1.101 55.837 54.840 -0.172 0.000 0.752 285 L CB -0.696 41.211 42.059 -0.252 0.000 0.899 285 L HN 0.315 nan 8.230 nan 0.000 0.433 286 E N 0.469 120.532 120.200 -0.227 0.000 2.118 286 E HA -0.239 4.190 4.350 0.132 0.000 0.195 286 E C 2.075 178.511 176.600 -0.274 0.000 0.992 286 E CA 1.248 57.320 56.400 -0.546 0.000 0.804 286 E CB -0.091 29.316 29.700 -0.488 0.000 0.741 286 E HN 0.514 nan 8.360 nan 0.000 0.458 287 K N -0.261 120.042 120.400 -0.160 0.000 2.296 287 K HA 0.073 4.472 4.320 0.132 0.000 0.200 287 K C 2.115 178.696 176.600 -0.031 0.000 1.048 287 K CA 0.581 56.823 56.287 -0.075 0.000 0.966 287 K CB 0.085 32.558 32.500 -0.045 0.000 0.754 287 K HN 0.097 nan 8.250 nan 0.000 0.466 288 M N 0.091 119.661 119.600 -0.050 0.000 2.325 288 M HA 0.025 4.584 4.480 0.132 0.000 0.265 288 M C 0.631 176.938 176.300 0.012 0.000 1.094 288 M CA 0.938 56.230 55.300 -0.014 0.000 1.161 288 M CB 0.293 32.856 32.600 -0.060 0.000 1.358 288 M HN -0.043 nan 8.290 nan 0.000 0.446 289 L N 1.708 122.917 121.223 -0.022 0.000 2.657 289 L HA 0.297 4.716 4.340 0.132 0.000 0.239 289 L C -0.919 176.087 176.870 0.227 0.000 1.215 289 L CA -0.656 54.129 54.840 -0.091 0.000 1.161 289 L CB -0.066 41.915 42.059 -0.130 0.000 1.436 289 L HN -0.083 nan 8.230 nan 0.000 0.414 290 V N 0.897 120.991 119.914 0.300 0.000 2.435 290 V HA 0.134 4.334 4.120 0.132 0.000 0.290 290 V C 1.030 177.340 176.094 0.360 0.000 1.030 290 V CA -0.598 61.852 62.300 0.252 0.000 0.881 290 V CB 2.401 34.297 31.823 0.122 0.000 0.983 290 V HN 0.403 nan 8.190 nan 0.000 0.445 291 L N 2.497 123.878 121.223 0.264 0.000 2.012 291 L HA -0.021 4.398 4.340 0.132 0.000 0.210 291 L C 1.285 178.155 176.870 0.000 0.000 1.073 291 L CA 1.765 56.680 54.840 0.124 0.000 0.748 291 L CB -0.329 41.779 42.059 0.082 0.000 0.891 291 L HN 0.829 nan 8.230 nan 0.000 0.431 292 D N -1.082 119.330 120.400 0.019 0.000 2.342 292 D HA -0.017 4.702 4.640 0.132 0.000 0.260 292 D C 1.507 177.795 176.300 -0.020 0.000 1.278 292 D CA 0.779 54.761 54.000 -0.030 0.000 0.910 292 D CB 1.106 41.904 40.800 -0.002 0.000 1.079 292 D HN 0.393 nan 8.370 nan 0.000 0.496 293 S N 2.989 118.638 115.700 -0.085 0.000 2.400 293 S HA -0.221 4.328 4.470 0.132 0.000 0.232 293 S C 1.225 175.815 174.600 -0.017 0.000 1.025 293 S CA 0.974 59.143 58.200 -0.051 0.000 0.993 293 S CB -0.020 63.105 63.200 -0.124 0.000 0.808 293 S HN 0.484 nan 8.310 nan 0.000 0.478 294 D N 1.411 121.793 120.400 -0.030 0.000 2.309 294 D HA -0.007 4.712 4.640 0.132 0.000 0.212 294 D C 1.502 177.807 176.300 0.009 0.000 0.968 294 D CA 0.849 54.843 54.000 -0.010 0.000 0.882 294 D CB -0.049 40.742 40.800 -0.014 0.000 0.918 294 D HN 0.448 nan 8.370 nan 0.000 0.503 295 K N 0.373 120.784 120.400 0.018 0.000 2.358 295 K HA 0.145 4.545 4.320 0.132 0.000 0.197 295 K C 0.675 177.300 176.600 0.041 0.000 1.025 295 K CA -0.135 56.168 56.287 0.027 0.000 1.104 295 K CB 0.952 33.468 32.500 0.026 0.000 0.855 295 K HN 0.103 nan 8.250 nan 0.000 0.531 296 R N 0.903 121.437 120.500 0.057 0.000 2.594 296 R HA 0.225 4.645 4.340 0.132 0.000 0.272 296 R C 0.538 176.875 176.300 0.062 0.000 1.074 296 R CA -0.355 55.790 56.100 0.076 0.000 1.105 296 R CB 0.707 31.078 30.300 0.118 0.000 1.008 296 R HN 0.044 nan 8.270 nan 0.000 0.472 297 I N 1.578 122.183 120.570 0.059 0.000 2.813 297 I HA -0.068 4.182 4.170 0.132 0.000 0.287 297 I C 0.809 176.971 176.117 0.075 0.000 1.196 297 I CA 0.489 61.827 61.300 0.062 0.000 1.421 297 I CB 0.829 38.864 38.000 0.059 0.000 1.365 297 I HN 0.745 nan 8.210 nan 0.000 0.591 298 T N 3.476 118.076 114.554 0.077 0.000 2.862 298 T HA 0.492 4.921 4.350 0.132 0.000 0.276 298 T C 0.992 175.748 174.700 0.093 0.000 0.974 298 T CA -0.157 61.999 62.100 0.094 0.000 0.966 298 T CB 1.540 70.459 68.868 0.085 0.000 1.072 298 T HN 0.696 nan 8.240 nan 0.000 0.538 299 A N 0.742 123.630 122.820 0.113 0.000 1.877 299 A HA 0.217 4.616 4.320 0.132 0.000 0.216 299 A C 2.667 180.262 177.584 0.018 0.000 1.186 299 A CA 1.855 53.914 52.037 0.036 0.000 0.620 299 A CB -1.621 17.367 19.000 -0.021 0.000 0.822 299 A HN 1.266 nan 8.150 nan 0.000 0.443 300 A N -0.613 122.237 122.820 0.049 0.000 1.908 300 A HA -0.250 4.149 4.320 0.132 0.000 0.218 300 A C 2.131 179.751 177.584 0.059 0.000 1.181 300 A CA 1.813 53.883 52.037 0.055 0.000 0.627 300 A CB -0.634 18.409 19.000 0.072 0.000 0.818 300 A HN 0.669 nan 8.150 nan 0.000 0.445 301 Q N -0.748 119.095 119.800 0.070 0.000 2.084 301 Q HA -0.071 4.348 4.340 0.132 0.000 0.202 301 Q C 2.428 178.495 176.000 0.111 0.000 0.978 301 Q CA 1.330 57.183 55.803 0.082 0.000 0.844 301 Q CB -0.399 28.390 28.738 0.084 0.000 0.898 301 Q HN 0.687 nan 8.270 nan 0.000 0.426 302 A N 0.930 123.819 122.820 0.115 0.000 1.933 302 A HA -0.160 4.239 4.320 0.132 0.000 0.218 302 A C 2.058 179.793 177.584 0.252 0.000 1.175 302 A CA 1.098 53.249 52.037 0.190 0.000 0.628 302 A CB -0.674 18.407 19.000 0.135 0.000 0.814 302 A HN 0.297 nan 8.150 nan 0.000 0.444 303 L N -0.950 120.306 121.223 0.055 0.000 2.131 303 L HA -0.172 4.248 4.340 0.132 0.000 0.210 303 L C 2.757 179.481 176.870 -0.243 0.000 1.092 303 L CA 0.959 55.780 54.840 -0.033 0.000 0.759 303 L CB -0.328 41.709 42.059 -0.038 0.000 0.903 303 L HN 0.432 nan 8.230 nan 0.000 0.435 304 A N -2.205 120.473 122.820 -0.236 0.000 2.238 304 A HA -0.069 4.330 4.320 0.132 0.000 0.208 304 A C 0.996 178.581 177.584 0.002 0.000 1.177 304 A CA -0.036 51.814 52.037 -0.313 0.000 0.804 304 A CB -0.641 18.321 19.000 -0.064 0.000 0.823 304 A HN 0.326 nan 8.150 nan 0.000 0.482 305 H N -0.036 119.088 119.070 0.089 0.000 2.732 305 H HA 0.326 4.962 4.556 0.133 0.000 0.351 305 H C 1.376 176.773 175.328 0.116 0.000 1.090 305 H CA 0.449 56.570 56.048 0.120 0.000 1.431 305 H CB 1.215 31.074 29.762 0.161 0.000 1.447 305 H HN 0.135 nan 8.280 nan 0.000 0.582 306 A N 5.069 127.748 122.820 -0.235 0.000 2.070 306 A HA -0.240 4.159 4.320 0.132 0.000 0.220 306 A C 1.964 179.611 177.584 0.106 0.000 1.159 306 A CA 1.097 53.104 52.037 -0.050 0.000 0.656 306 A CB -0.886 18.031 19.000 -0.138 0.000 0.800 306 A HN 0.849 nan 8.150 nan 0.000 0.453 307 Y N -0.198 120.167 120.300 0.107 0.000 2.181 307 Y HA -0.238 4.391 4.550 0.133 0.000 0.284 307 Y C 1.118 176.833 175.900 -0.309 0.000 1.179 307 Y CA 1.534 59.512 58.100 -0.203 0.000 1.179 307 Y CB -0.474 37.677 38.460 -0.514 0.000 0.973 307 Y HN 0.358 nan 8.280 nan 0.000 0.519 308 F N -1.067 118.991 119.950 0.180 0.000 2.660 308 F HA 0.331 4.936 4.527 0.131 0.000 0.297 308 F C 1.964 177.805 175.800 0.068 0.000 1.132 308 F CA 0.096 58.166 58.000 0.116 0.000 1.372 308 F CB -0.456 38.703 39.000 0.264 0.000 1.003 308 F HN 0.048 nan 8.300 nan 0.000 0.524 309 A N 0.884 123.777 122.820 0.122 0.000 1.948 309 A HA -0.288 4.111 4.320 0.132 0.000 0.220 309 A C 2.261 179.818 177.584 -0.046 0.000 1.177 309 A CA 2.117 54.193 52.037 0.064 0.000 0.636 309 A CB -0.653 18.355 19.000 0.014 0.000 0.815 309 A HN 0.621 nan 8.150 nan 0.000 0.449 310 Q N -2.875 116.811 119.800 -0.190 0.000 2.472 310 Q HA 0.015 4.434 4.340 0.132 0.000 0.208 310 Q C 1.132 176.728 176.000 -0.672 0.000 0.958 310 Q CA 1.256 56.792 55.803 -0.445 0.000 0.932 310 Q CB -0.302 28.084 28.738 -0.587 0.000 1.007 310 Q HN 0.782 nan 8.270 nan 0.000 0.508 311 Y N -1.168 119.043 120.300 -0.148 0.000 2.585 311 Y HA 0.168 4.798 4.550 0.133 0.000 0.272 311 Y C 0.533 176.159 175.900 -0.457 0.000 1.119 311 Y CA -0.772 57.073 58.100 -0.426 0.000 1.255 311 Y CB 0.396 38.372 38.460 -0.806 0.000 1.284 311 Y HN 0.210 nan 8.280 nan 0.000 0.499 312 H N 1.932 120.920 119.070 -0.136 0.000 3.004 312 H HA 0.139 4.775 4.556 0.133 0.000 0.316 312 H C -0.975 174.412 175.328 0.098 0.000 1.014 312 H CA 0.118 56.229 56.048 0.104 0.000 1.454 312 H CB 0.332 30.223 29.762 0.214 0.000 1.472 312 H HN 0.065 nan 8.280 nan 0.000 0.571 313 D N 6.038 126.380 120.400 -0.096 0.000 2.336 313 D HA 0.193 4.912 4.640 0.132 0.000 0.248 313 D C -2.200 173.990 176.300 -0.183 0.000 1.326 313 D CA -2.056 51.827 54.000 -0.194 0.000 0.973 313 D CB 1.594 42.382 40.800 -0.020 0.000 1.255 313 D HN 0.335 nan 8.370 nan 0.000 0.558 314 P HA -0.044 nan 4.420 nan 0.000 0.223 314 P C 0.370 177.672 177.300 0.004 0.000 1.144 314 P CA 0.832 63.879 63.100 -0.088 0.000 0.783 314 P CB 0.422 32.086 31.700 -0.060 0.000 0.771 315 D N -1.722 118.669 120.400 -0.014 0.000 2.339 315 D HA -0.013 4.706 4.640 0.132 0.000 0.217 315 D C 0.329 176.646 176.300 0.028 0.000 1.050 315 D CA 0.758 54.765 54.000 0.013 0.000 0.856 315 D CB -0.020 40.780 40.800 0.001 0.000 0.922 315 D HN 0.155 nan 8.370 nan 0.000 0.518 316 D N 0.502 120.927 120.400 0.042 0.000 2.952 316 D HA 0.077 4.796 4.640 0.132 0.000 0.373 316 D C -0.737 175.616 176.300 0.088 0.000 1.360 316 D CA -0.160 53.870 54.000 0.051 0.000 0.788 316 D CB 0.024 40.849 40.800 0.042 0.000 1.192 316 D HN -0.126 nan 8.370 nan 0.000 0.462 317 E N 1.632 121.899 120.200 0.111 0.000 3.568 317 E HA 0.236 4.666 4.350 0.132 0.000 0.213 317 E C -2.306 174.393 176.600 0.165 0.000 1.197 317 E CA -1.584 54.904 56.400 0.147 0.000 1.126 317 E CB 1.367 31.166 29.700 0.165 0.000 1.285 317 E HN 0.271 nan 8.360 nan 0.000 0.418 318 P HA 0.096 nan 4.420 nan 0.000 0.272 318 P C -0.169 177.339 177.300 0.346 0.000 1.240 318 P CA -0.291 62.941 63.100 0.219 0.000 0.791 318 P CB 1.328 33.132 31.700 0.174 0.000 0.978 319 V N 0.204 120.281 119.914 0.271 0.000 2.919 319 V HA 0.627 4.826 4.120 0.132 0.000 0.316 319 V C 0.287 176.427 176.094 0.076 0.000 1.077 319 V CA -0.819 61.574 62.300 0.156 0.000 0.977 319 V CB 1.770 33.642 31.823 0.082 0.000 1.039 319 V HN 0.833 nan 8.190 nan 0.000 0.441 320 A N 1.817 124.460 122.820 -0.296 0.000 2.282 320 A HA 0.595 4.995 4.320 0.132 0.000 0.319 320 A C -0.336 177.201 177.584 -0.078 0.000 1.121 320 A CA -0.646 51.148 52.037 -0.405 0.000 0.836 320 A CB 0.313 18.795 19.000 -0.864 0.000 1.146 320 A HN 0.809 nan 8.150 nan 0.000 0.494 321 D N 1.638 122.037 120.400 -0.003 0.000 2.368 321 D HA 0.285 5.005 4.640 0.132 0.000 0.240 321 D C -2.149 174.291 176.300 0.233 0.000 1.169 321 D CA -0.471 53.588 54.000 0.098 0.000 0.906 321 D CB 0.229 41.083 40.800 0.090 0.000 1.187 321 D HN 0.322 nan 8.370 nan 0.000 0.435 322 P HA 0.043 nan 4.420 nan 0.000 0.271 322 P C -1.055 176.317 177.300 0.121 0.000 1.218 322 P CA -0.178 62.993 63.100 0.120 0.000 0.780 322 P CB 0.342 32.080 31.700 0.064 0.000 0.901 323 Y N 1.814 122.030 120.300 -0.140 0.000 2.328 323 Y HA 0.275 4.904 4.550 0.132 0.000 0.337 323 Y C -0.119 175.692 175.900 -0.149 0.000 0.966 323 Y CA -0.745 57.156 58.100 -0.332 0.000 1.136 323 Y CB 1.003 39.101 38.460 -0.604 0.000 1.170 323 Y HN 0.237 nan 8.280 nan 0.000 0.470 324 D N 4.879 124.892 120.400 -0.645 0.000 2.374 324 D HA 0.093 4.812 4.640 0.132 0.000 0.240 324 D C 0.086 176.106 176.300 -0.467 0.000 1.229 324 D CA 0.295 54.051 54.000 -0.408 0.000 0.895 324 D CB 1.130 41.775 40.800 -0.258 0.000 1.046 324 D HN 0.794 nan 8.370 nan 0.000 0.498 325 Q N 1.102 120.806 119.800 -0.160 0.000 2.425 325 Q HA -0.026 4.393 4.340 0.132 0.000 0.204 325 Q C 1.868 177.894 176.000 0.044 0.000 0.933 325 Q CA 0.299 56.109 55.803 0.013 0.000 0.939 325 Q CB 0.352 29.173 28.738 0.138 0.000 1.044 325 Q HN 0.517 nan 8.270 nan 0.000 0.513 326 S N -0.219 115.490 115.700 0.016 0.000 2.481 326 S HA -0.037 4.513 4.470 0.132 0.000 0.231 326 S C 1.724 176.384 174.600 0.100 0.000 0.996 326 S CA 0.463 58.695 58.200 0.053 0.000 0.942 326 S CB -0.113 63.104 63.200 0.029 0.000 0.768 326 S HN 0.328 nan 8.310 nan 0.000 0.520 327 L N 1.803 123.092 121.223 0.109 0.000 2.072 327 L HA -0.018 4.402 4.340 0.132 0.000 0.205 327 L C 2.976 180.115 176.870 0.448 0.000 1.079 327 L CA 1.672 56.644 54.840 0.220 0.000 0.752 327 L CB -0.565 41.624 42.059 0.217 0.000 0.906 327 L HN 0.579 nan 8.230 nan 0.000 0.436 328 E N -0.640 119.814 120.200 0.423 0.000 2.427 328 E HA -0.086 4.343 4.350 0.132 0.000 0.196 328 E C 1.171 177.947 176.600 0.293 0.000 1.028 328 E CA 0.778 57.428 56.400 0.417 0.000 0.864 328 E CB -0.015 29.841 29.700 0.260 0.000 0.813 328 E HN 0.278 nan 8.360 nan 0.000 0.514 329 S N 0.608 116.464 115.700 0.260 0.000 2.622 329 S HA 0.192 4.741 4.470 0.132 0.000 0.236 329 S C 0.220 174.953 174.600 0.223 0.000 0.956 329 S CA -0.422 57.892 58.200 0.190 0.000 0.971 329 S CB 0.110 63.381 63.200 0.119 0.000 0.782 329 S HN 0.158 nan 8.310 nan 0.000 0.468 330 R N 1.615 122.328 120.500 0.354 0.000 2.543 330 R HA 0.287 4.707 4.340 0.132 0.000 0.268 330 R C -0.843 175.640 176.300 0.305 0.000 1.067 330 R CA -0.392 55.841 56.100 0.221 0.000 1.142 330 R CB 0.355 30.666 30.300 0.018 0.000 1.110 330 R HN 0.080 nan 8.270 nan 0.000 0.549 331 D N 2.503 122.978 120.400 0.125 0.000 2.485 331 D HA 0.251 4.971 4.640 0.132 0.000 0.229 331 D C -0.400 175.898 176.300 -0.004 0.000 1.101 331 D CA -0.001 54.077 54.000 0.130 0.000 0.906 331 D CB 0.688 41.533 40.800 0.075 0.000 1.019 331 D HN 0.190 nan 8.370 nan 0.000 0.516 332 L N 0.937 122.125 121.223 -0.058 0.000 2.286 332 L HA 0.453 4.873 4.340 0.132 0.000 0.265 332 L C -0.080 176.693 176.870 -0.162 0.000 1.012 332 L CA -1.231 53.385 54.840 -0.373 0.000 0.818 332 L CB 1.263 42.636 42.059 -1.144 0.000 1.337 332 L HN -0.047 nan 8.230 nan 0.000 0.438 333 L N 0.899 122.011 121.223 -0.184 0.000 2.436 333 L HA 0.179 4.598 4.340 0.132 0.000 0.265 333 L C 1.339 178.222 176.870 0.021 0.000 1.168 333 L CA 0.453 55.262 54.840 -0.052 0.000 0.815 333 L CB 0.450 42.465 42.059 -0.074 0.000 1.109 333 L HN 0.525 nan 8.230 nan 0.000 0.462 334 I N 0.751 121.393 120.570 0.121 0.000 2.151 334 I HA -0.319 3.930 4.170 0.132 0.000 0.243 334 I C 1.407 177.588 176.117 0.105 0.000 1.080 334 I CA 1.403 62.819 61.300 0.192 0.000 1.339 334 I CB -0.090 37.994 38.000 0.141 0.000 1.039 334 I HN 0.665 nan 8.210 nan 0.000 0.409 335 D N 0.482 120.888 120.400 0.010 0.000 2.219 335 D HA -0.141 4.578 4.640 0.132 0.000 0.205 335 D C 2.101 178.364 176.300 -0.061 0.000 0.970 335 D CA 0.918 54.893 54.000 -0.043 0.000 0.851 335 D CB -0.114 40.654 40.800 -0.053 0.000 0.943 335 D HN 0.440 nan 8.370 nan 0.000 0.488 336 E N -0.621 119.520 120.200 -0.099 0.000 2.046 336 E HA -0.128 4.301 4.350 0.132 0.000 0.190 336 E C 2.029 178.530 176.600 -0.166 0.000 0.982 336 E CA 0.639 56.925 56.400 -0.191 0.000 0.800 336 E CB -0.156 29.345 29.700 -0.332 0.000 0.756 336 E HN 0.415 nan 8.360 nan 0.000 0.449 337 W N 1.687 122.949 121.300 -0.062 0.000 2.363 337 W HA -0.128 4.612 4.660 0.133 0.000 0.296 337 W C 2.477 179.030 176.519 0.057 0.000 1.212 337 W CA 0.696 58.010 57.345 -0.050 0.000 1.260 337 W CB 0.054 29.536 29.460 0.037 0.000 1.131 337 W HN 0.011 nan 8.180 nan 0.000 0.530 338 K N 0.253 120.755 120.400 0.170 0.000 2.057 338 K HA -0.201 4.198 4.320 0.132 0.000 0.206 338 K C 2.294 178.925 176.600 0.052 0.000 1.050 338 K CA 1.761 57.925 56.287 -0.205 0.000 0.935 338 K CB -0.495 31.648 32.500 -0.596 0.000 0.715 338 K HN 0.004 nan 8.250 nan 0.000 0.439 339 S N 0.517 116.240 115.700 0.039 0.000 2.383 339 S HA -0.051 4.498 4.470 0.132 0.000 0.227 339 S C 1.956 176.648 174.600 0.153 0.000 1.026 339 S CA 0.777 59.020 58.200 0.072 0.000 0.981 339 S CB -0.201 62.998 63.200 0.000 0.000 0.818 339 S HN 0.374 nan 8.310 nan 0.000 0.472 340 L N 0.751 122.060 121.223 0.145 0.000 2.056 340 L HA -0.066 4.354 4.340 0.132 0.000 0.207 340 L C 2.798 179.925 176.870 0.429 0.000 1.078 340 L CA 1.568 56.536 54.840 0.215 0.000 0.749 340 L CB -1.015 41.059 42.059 0.026 0.000 0.901 340 L HN 0.339 nan 8.230 nan 0.000 0.433 341 T N -1.310 113.564 114.554 0.533 0.000 2.746 341 T HA -0.261 4.168 4.350 0.132 0.000 0.267 341 T C 1.695 176.615 174.700 0.367 0.000 1.039 341 T CA 1.395 63.848 62.100 0.589 0.000 1.142 341 T CB -0.403 68.946 68.868 0.801 0.000 0.866 341 T HN 0.269 nan 8.240 nan 0.000 0.444 342 Y N 2.435 122.791 120.300 0.093 0.000 2.165 342 Y HA -0.207 4.423 4.550 0.132 0.000 0.286 342 Y C 2.080 177.889 175.900 -0.152 0.000 1.155 342 Y CA 1.487 59.373 58.100 -0.356 0.000 1.164 342 Y CB -0.467 37.674 38.460 -0.531 0.000 0.978 342 Y HN 0.157 nan 8.280 nan 0.000 0.513 343 D N -0.054 120.346 120.400 -0.001 0.000 2.123 343 D HA -0.173 4.546 4.640 0.132 0.000 0.196 343 D C 2.011 178.295 176.300 -0.027 0.000 0.992 343 D CA 1.512 55.495 54.000 -0.028 0.000 0.833 343 D CB -0.178 40.672 40.800 0.082 0.000 0.954 343 D HN 0.468 nan 8.370 nan 0.000 0.455 344 E N 0.466 120.704 120.200 0.062 0.000 2.106 344 E HA -0.086 4.344 4.350 0.132 0.000 0.192 344 E C 2.476 179.101 176.600 0.043 0.000 0.984 344 E CA 0.255 56.703 56.400 0.079 0.000 0.806 344 E CB -0.238 29.529 29.700 0.111 0.000 0.750 344 E HN 0.179 nan 8.360 nan 0.000 0.458 345 V N 1.831 121.720 119.914 -0.041 0.000 2.295 345 V HA -0.231 3.968 4.120 0.132 0.000 0.246 345 V C 2.335 178.382 176.094 -0.078 0.000 1.049 345 V CA 1.255 63.513 62.300 -0.069 0.000 1.024 345 V CB -0.360 31.377 31.823 -0.144 0.000 0.648 345 V HN 0.203 nan 8.190 nan 0.000 0.447 346 I N 1.180 121.601 120.570 -0.248 0.000 2.394 346 I HA -0.120 4.129 4.170 0.132 0.000 0.251 346 I C 2.517 178.606 176.117 -0.046 0.000 1.136 346 I CA 2.024 63.200 61.300 -0.206 0.000 1.425 346 I CB -1.297 36.486 38.000 -0.361 0.000 1.079 346 I HN 0.546 nan 8.210 nan 0.000 0.425 347 S N -0.052 115.644 115.700 -0.007 0.000 2.562 347 S HA -0.025 4.525 4.470 0.132 0.000 0.221 347 S C 0.840 175.485 174.600 0.075 0.000 0.975 347 S CA -0.417 57.801 58.200 0.030 0.000 0.918 347 S CB -0.792 62.426 63.200 0.029 0.000 0.772 347 S HN 0.192 nan 8.310 nan 0.000 0.531 348 F N 2.943 122.885 119.950 -0.013 0.000 2.607 348 F HA 0.363 4.970 4.527 0.132 0.000 0.374 348 F C -0.319 175.489 175.800 0.013 0.000 1.104 348 F CA -0.213 57.793 58.000 0.009 0.000 1.296 348 F CB 0.580 39.593 39.000 0.022 0.000 1.085 348 F HN -0.057 nan 8.300 nan 0.000 0.584 349 V N 8.176 127.576 119.914 -0.857 0.000 2.444 349 V HA 0.337 4.537 4.120 0.132 0.000 0.294 349 V C -1.996 173.468 176.094 -1.050 0.000 1.022 349 V CA -1.685 60.226 62.300 -0.647 0.000 0.850 349 V CB 1.516 33.138 31.823 -0.335 0.000 0.992 349 V HN 0.683 nan 8.190 nan 0.000 0.426 350 P HA 0.264 nan 4.420 nan 0.000 0.269 350 P C -2.526 174.656 177.300 -0.197 0.000 1.215 350 P CA -1.031 61.890 63.100 -0.299 0.000 0.780 350 P CB -0.098 31.621 31.700 0.032 0.000 0.898 351 P HA 0.211 nan 4.420 nan 0.000 0.272 351 P C -2.084 175.198 177.300 -0.030 0.000 1.240 351 P CA -1.096 61.975 63.100 -0.048 0.000 0.791 351 P CB -1.071 30.637 31.700 0.013 0.000 0.978 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 352 P CB 0.000 31.689 31.700 -0.018 0.000 0.726