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 1map_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSWWSHVEMG PPDPILGVTE AFKRDTNSKK MNLGVGAYRD DNGKPYVLNC DATA SEQUENCE VRKAEAMIAA KKXMDKEYLP IAGLADFTRA SAELALGENS EAFKSGRYVT DATA SEQUENCE VQGISGTGSL RVGANFLQRF FKFSXXRDXX VYLPKPSWGN HTPIFRDAGL DATA SEQUENCE XQLQAYRYYD PKTCSLDFTG AMEDISKIPE KSIILLHACA HNPTGVDPRQ DATA SEQUENCE EQWKELASVV KKRNLLAYFD MAYQGFASGD INRDAWALRH FIEQGIDVVL DATA SEQUENCE SQSYAKNMGL YGERAGAFTV ICRDAEEAKR VESQLKILIR PMYSNPPMNG DATA SEQUENCE ARIASLILNT PELRKEWLVE VKGMADRIIS MRTQLVSNLK KEGSSHNWQH DATA SEQUENCE ITDQIGMFCF TGLKPEQVER LTKEFSIYMT KDGRISVAGV ASSNVGYLAH DATA SEQUENCE AIHQXVTK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.483 174.600 -0.195 0.000 1.055 3 S CA 0.000 58.139 58.200 -0.102 0.000 1.107 3 S CB 0.000 63.145 63.200 -0.092 0.000 0.593 4 S N 0.882 116.468 115.700 -0.191 0.000 2.552 4 S HA 0.462 4.932 4.470 0.000 0.000 0.271 4 S C 0.874 175.266 174.600 -0.347 0.000 1.168 4 S CA -0.702 57.287 58.200 -0.352 0.000 1.026 4 S CB 0.178 63.254 63.200 -0.206 0.000 1.120 4 S HN 0.773 nan 8.310 nan 0.000 0.514 5 W N -0.308 120.749 121.300 -0.406 0.000 2.453 5 W HA 0.112 4.772 4.660 0.000 0.000 0.289 5 W C 0.796 176.932 176.519 -0.637 0.000 1.215 5 W CA -0.292 56.587 57.345 -0.776 0.000 1.297 5 W CB -0.103 28.433 29.460 -1.540 0.000 1.113 5 W HN 0.652 nan 8.180 nan 0.000 0.551 6 W N 0.279 121.793 121.300 0.356 0.000 2.862 6 W HA 0.215 4.875 4.660 0.000 0.000 0.426 6 W C 1.919 178.510 176.519 0.119 0.000 0.950 6 W CA 0.068 57.525 57.345 0.188 0.000 2.150 6 W CB -0.648 28.865 29.460 0.088 0.000 1.161 6 W HN -0.238 nan 8.180 nan 0.000 0.696 7 S N -0.380 115.515 115.700 0.325 0.000 2.453 7 S HA -0.253 4.218 4.470 0.000 0.000 0.231 7 S C 1.411 176.148 174.600 0.227 0.000 1.005 7 S CA 1.594 59.924 58.200 0.216 0.000 0.949 7 S CB -0.818 62.459 63.200 0.127 0.000 0.774 7 S HN 0.662 nan 8.310 nan 0.000 0.510 8 H N -0.375 118.772 119.070 0.128 0.000 2.551 8 H HA 0.470 5.026 4.556 0.000 0.000 0.266 8 H C 0.167 175.567 175.328 0.119 0.000 0.964 8 H CA -0.068 56.044 56.048 0.107 0.000 1.180 8 H CB -0.288 29.534 29.762 0.099 0.000 1.408 8 H HN 0.198 nan 8.280 nan 0.000 0.563 9 V N 3.206 122.948 119.914 -0.286 0.000 2.421 9 V HA -0.020 4.100 4.120 0.000 0.000 0.271 9 V C 0.246 176.307 176.094 -0.055 0.000 1.031 9 V CA 0.092 62.267 62.300 -0.209 0.000 1.032 9 V CB 0.279 31.991 31.823 -0.185 0.000 1.009 9 V HN 0.482 nan 8.190 nan 0.000 0.477 10 E N 3.496 123.678 120.200 -0.030 0.000 2.345 10 E HA 0.307 4.657 4.350 0.000 0.000 0.259 10 E C -0.100 176.492 176.600 -0.014 0.000 1.117 10 E CA -0.950 55.447 56.400 -0.005 0.000 0.913 10 E CB 0.711 30.416 29.700 0.008 0.000 1.057 10 E HN 0.536 nan 8.360 nan 0.000 0.432 11 M N 1.982 121.579 119.600 -0.004 0.000 2.292 11 M HA 0.164 4.644 4.480 0.000 0.000 0.342 11 M C -0.085 176.210 176.300 -0.010 0.000 1.538 11 M CA 0.205 55.500 55.300 -0.007 0.000 1.163 11 M CB 0.169 32.770 32.600 0.001 0.000 1.823 11 M HN 0.488 nan 8.290 nan 0.000 0.462 12 G N 5.711 114.501 108.800 -0.018 0.000 2.528 12 G HA2 0.684 4.644 3.960 0.000 0.000 0.289 12 G HA3 0.684 4.644 3.960 0.000 0.000 0.289 12 G C -2.614 172.278 174.900 -0.013 0.000 1.192 12 G CA -1.021 44.068 45.100 -0.018 0.000 0.921 12 G HN 0.626 nan 8.290 nan 0.000 0.512 13 P HA 0.445 nan 4.420 nan 0.000 0.287 13 P C -2.446 174.848 177.300 -0.009 0.000 1.279 13 P CA -1.425 61.671 63.100 -0.007 0.000 0.867 13 P CB 0.822 32.520 31.700 -0.005 0.000 1.127 14 P HA 0.199 nan 4.420 nan 0.000 0.272 14 P C -0.556 176.742 177.300 -0.003 0.000 1.223 14 P CA -0.071 63.029 63.100 0.001 0.000 0.784 14 P CB 0.180 31.890 31.700 0.016 0.000 0.923 15 D N 1.956 122.351 120.400 -0.009 0.000 2.493 15 D HA 0.011 4.651 4.640 0.000 0.000 0.240 15 D C -1.277 175.019 176.300 -0.006 0.000 1.142 15 D CA -1.115 52.873 54.000 -0.020 0.000 0.872 15 D CB 0.450 41.234 40.800 -0.027 0.000 1.173 15 D HN 0.164 nan 8.370 nan 0.000 0.467 16 P HA -0.111 nan 4.420 nan 0.000 0.220 16 P C 0.631 177.940 177.300 0.015 0.000 1.144 16 P CA 1.223 64.320 63.100 -0.005 0.000 0.800 16 P CB 0.218 31.902 31.700 -0.028 0.000 0.772 17 I N -2.898 117.680 120.570 0.012 0.000 3.345 17 I HA -0.001 4.170 4.170 0.000 0.000 0.258 17 I C 1.746 177.899 176.117 0.061 0.000 1.134 17 I CA 0.054 61.385 61.300 0.051 0.000 1.457 17 I CB -0.452 37.596 38.000 0.080 0.000 1.425 17 I HN -0.250 nan 8.210 nan 0.000 0.461 18 L N 1.316 122.567 121.223 0.047 0.000 2.141 18 L HA -0.009 4.331 4.340 0.000 0.000 0.209 18 L C 2.445 179.339 176.870 0.041 0.000 1.094 18 L CA 1.805 56.672 54.840 0.046 0.000 0.763 18 L CB -1.528 40.553 42.059 0.036 0.000 0.908 18 L HN 0.259 nan 8.230 nan 0.000 0.437 19 G N -1.401 107.421 108.800 0.037 0.000 2.470 19 G HA2 -0.147 3.813 3.960 0.000 0.000 0.220 19 G HA3 -0.147 3.813 3.960 0.000 0.000 0.220 19 G C 1.604 176.547 174.900 0.072 0.000 1.121 19 G CA 0.887 46.014 45.100 0.045 0.000 0.766 19 G HN 0.302 nan 8.290 nan 0.000 0.553 20 V N 0.881 120.847 119.914 0.087 0.000 2.515 20 V HA -0.154 3.967 4.120 0.000 0.000 0.250 20 V C 3.038 179.193 176.094 0.101 0.000 1.058 20 V CA 2.191 64.571 62.300 0.133 0.000 1.064 20 V CB -0.755 31.154 31.823 0.144 0.000 0.675 20 V HN 0.358 nan 8.190 nan 0.000 0.461 21 T N -0.466 114.122 114.554 0.057 0.000 2.857 21 T HA -0.143 4.208 4.350 0.000 0.000 0.266 21 T C 1.808 176.565 174.700 0.095 0.000 1.048 21 T CA 1.379 63.509 62.100 0.051 0.000 1.139 21 T CB -0.144 68.735 68.868 0.018 0.000 0.874 21 T HN 0.587 nan 8.240 nan 0.000 0.455 22 E N 1.178 121.415 120.200 0.061 0.000 2.058 22 E HA -0.099 4.251 4.350 0.000 0.000 0.194 22 E C 2.563 179.177 176.600 0.023 0.000 0.997 22 E CA 1.122 57.546 56.400 0.040 0.000 0.801 22 E CB -0.215 29.505 29.700 0.032 0.000 0.746 22 E HN 0.463 nan 8.360 nan 0.000 0.450 23 A N 0.967 123.813 122.820 0.043 0.000 1.902 23 A HA -0.180 4.140 4.320 0.000 0.000 0.217 23 A C 2.002 179.482 177.584 -0.172 0.000 1.181 23 A CA 1.173 53.230 52.037 0.033 0.000 0.623 23 A CB -0.749 18.365 19.000 0.190 0.000 0.818 23 A HN 0.397 nan 8.150 nan 0.000 0.443 24 F N 0.646 120.283 119.950 -0.521 0.000 2.171 24 F HA -0.110 4.417 4.527 0.000 0.000 0.300 24 F C 1.950 177.498 175.800 -0.419 0.000 1.090 24 F CA 2.020 59.482 58.000 -0.897 0.000 1.293 24 F CB -0.174 38.403 39.000 -0.704 0.000 1.013 24 F HN 0.104 nan 8.300 nan 0.000 0.486 25 K N 0.237 120.509 120.400 -0.213 0.000 2.103 25 K HA -0.137 4.184 4.320 0.000 0.000 0.207 25 K C 2.119 178.543 176.600 -0.294 0.000 1.048 25 K CA 1.551 57.684 56.287 -0.257 0.000 0.930 25 K CB -0.142 32.334 32.500 -0.040 0.000 0.716 25 K HN 0.265 nan 8.250 nan 0.000 0.444 26 R N 0.685 121.055 120.500 -0.216 0.000 2.236 26 R HA -0.014 4.327 4.340 0.000 0.000 0.208 26 R C 0.331 176.541 176.300 -0.151 0.000 1.036 26 R CA 0.269 56.283 56.100 -0.144 0.000 1.001 26 R CB -0.063 30.194 30.300 -0.072 0.000 0.896 26 R HN 0.233 nan 8.270 nan 0.000 0.464 27 D N 0.629 120.891 120.400 -0.229 0.000 2.382 27 D HA -0.042 4.598 4.640 0.000 0.000 0.245 27 D C 0.901 177.109 176.300 -0.153 0.000 1.120 27 D CA 0.497 54.414 54.000 -0.139 0.000 0.890 27 D CB 1.527 42.272 40.800 -0.091 0.000 1.201 27 D HN 0.099 nan 8.370 nan 0.000 0.433 28 T N 0.412 114.920 114.554 -0.077 0.000 3.086 28 T HA 0.002 4.352 4.350 0.000 0.000 0.250 28 T C 0.783 175.451 174.700 -0.054 0.000 1.074 28 T CA -0.548 61.509 62.100 -0.072 0.000 0.988 28 T CB -0.010 68.830 68.868 -0.046 0.000 0.988 28 T HN 0.193 nan 8.240 nan 0.000 0.530 29 N N 2.736 121.419 118.700 -0.029 0.000 2.438 29 N HA 0.059 4.799 4.740 0.000 0.000 0.267 29 N C 1.386 176.880 175.510 -0.025 0.000 1.222 29 N CA 0.459 53.508 53.050 -0.002 0.000 0.930 29 N CB 1.280 39.803 38.487 0.060 0.000 1.083 29 N HN 0.447 nan 8.380 nan 0.000 0.476 30 S N 3.605 119.283 115.700 -0.036 0.000 2.440 30 S HA -0.109 4.362 4.470 0.000 0.000 0.238 30 S C 1.042 175.607 174.600 -0.058 0.000 1.010 30 S CA 0.945 59.116 58.200 -0.048 0.000 0.972 30 S CB -0.064 63.109 63.200 -0.045 0.000 0.774 30 S HN 0.643 nan 8.310 nan 0.000 0.501 31 K N 1.763 122.118 120.400 -0.074 0.000 2.404 31 K HA 0.097 4.417 4.320 0.000 0.000 0.194 31 K C 0.414 176.994 176.600 -0.032 0.000 1.023 31 K CA -0.068 56.111 56.287 -0.181 0.000 1.094 31 K CB 0.000 32.261 32.500 -0.400 0.000 0.841 31 K HN 0.660 nan 8.250 nan 0.000 0.523 32 K N 1.343 121.800 120.400 0.094 0.000 2.527 32 K HA 0.018 4.338 4.320 0.000 0.000 0.278 32 K C -0.393 176.445 176.600 0.396 0.000 0.981 32 K CA 0.639 57.088 56.287 0.270 0.000 1.009 32 K CB 0.411 32.995 32.500 0.142 0.000 0.895 32 K HN -0.093 nan 8.250 nan 0.000 0.493 33 M N 2.611 122.519 119.600 0.512 0.000 2.393 33 M HA 0.181 4.661 4.480 0.000 0.000 0.299 33 M C -0.910 175.521 176.300 0.219 0.000 1.103 33 M CA -0.478 55.026 55.300 0.341 0.000 0.910 33 M CB 2.392 35.136 32.600 0.238 0.000 1.659 33 M HN 0.760 nan 8.290 nan 0.000 0.445 34 N N 4.059 122.601 118.700 -0.263 0.000 2.546 34 N HA 0.422 5.162 4.740 0.000 0.000 0.238 34 N C -0.878 174.500 175.510 -0.219 0.000 0.984 34 N CA -0.221 52.495 53.050 -0.556 0.000 0.935 34 N CB 0.670 38.264 38.487 -1.488 0.000 1.122 34 N HN 0.699 nan 8.380 nan 0.000 0.510 35 L N 2.956 124.156 121.223 -0.038 0.000 3.110 35 L HA 0.390 4.731 4.340 0.000 0.000 0.266 35 L C 1.573 178.491 176.870 0.079 0.000 1.257 35 L CA -0.441 54.412 54.840 0.021 0.000 1.038 35 L CB 0.634 42.725 42.059 0.053 0.000 1.395 35 L HN 0.550 nan 8.230 nan 0.000 0.566 36 G N 0.213 109.046 108.800 0.054 0.000 2.648 36 G HA2 -0.026 3.935 3.960 0.000 0.000 0.217 36 G HA3 -0.026 3.935 3.960 0.000 0.000 0.217 36 G C 0.526 175.512 174.900 0.144 0.000 1.386 36 G CA 0.150 45.308 45.100 0.098 0.000 0.920 36 G HN 0.005 nan 8.290 nan 0.000 0.540 37 V N 1.723 121.701 119.914 0.107 0.000 2.872 37 V HA 0.490 4.611 4.120 0.000 0.000 0.307 37 V C 1.078 177.299 176.094 0.212 0.000 1.072 37 V CA 0.180 62.581 62.300 0.169 0.000 1.148 37 V CB 0.931 32.821 31.823 0.112 0.000 0.954 37 V HN 0.503 nan 8.190 nan 0.000 0.490 38 G N 5.887 114.900 108.800 0.355 0.000 2.716 38 G HA2 0.566 4.526 3.960 0.000 0.000 0.296 38 G HA3 0.566 4.526 3.960 0.000 0.000 0.296 38 G C -0.082 174.898 174.900 0.134 0.000 0.811 38 G CA 0.287 45.512 45.100 0.209 0.000 1.758 38 G HN 1.475 nan 8.290 nan 0.000 0.512 39 A N 2.818 125.654 122.820 0.027 0.000 2.343 39 A HA 0.605 4.925 4.320 0.000 0.000 0.308 39 A C -0.960 176.640 177.584 0.026 0.000 1.092 39 A CA -0.808 51.194 52.037 -0.058 0.000 0.751 39 A CB 1.078 19.887 19.000 -0.319 0.000 1.203 39 A HN 0.670 nan 8.150 nan 0.000 0.452 40 Y N 3.098 123.456 120.300 0.096 0.000 2.425 40 Y HA 0.485 5.035 4.550 0.000 0.000 0.331 40 Y C 0.274 176.228 175.900 0.090 0.000 1.157 40 Y CA 0.379 58.553 58.100 0.124 0.000 1.372 40 Y CB 0.552 39.189 38.460 0.295 0.000 1.253 40 Y HN 0.610 nan 8.280 nan 0.000 0.536 41 R N 4.497 124.611 120.500 -0.644 0.000 2.740 41 R HA 0.204 4.544 4.340 0.000 0.000 0.282 41 R C -0.555 175.311 176.300 -0.723 0.000 0.969 41 R CA -0.874 54.952 56.100 -0.457 0.000 0.918 41 R CB 1.139 31.263 30.300 -0.293 0.000 1.175 41 R HN 0.916 nan 8.270 nan 0.000 0.464 42 D N -0.328 119.896 120.400 -0.293 0.000 2.398 42 D HA -0.048 4.592 4.640 0.000 0.000 0.264 42 D C 0.292 176.466 176.300 -0.210 0.000 1.263 42 D CA -0.256 53.590 54.000 -0.258 0.000 1.037 42 D CB 0.455 41.186 40.800 -0.115 0.000 1.101 42 D HN 0.354 nan 8.370 nan 0.000 0.551 43 D N -1.953 118.365 120.400 -0.137 0.000 2.378 43 D HA -0.030 4.610 4.640 0.000 0.000 0.227 43 D C 0.473 176.734 176.300 -0.065 0.000 1.012 43 D CA 0.418 54.361 54.000 -0.095 0.000 0.905 43 D CB -0.063 40.699 40.800 -0.063 0.000 0.895 43 D HN 0.218 nan 8.370 nan 0.000 0.532 44 N N -0.648 118.020 118.700 -0.055 0.000 2.205 44 N HA 0.132 4.873 4.740 0.000 0.000 0.201 44 N C 0.845 176.336 175.510 -0.031 0.000 1.128 44 N CA 0.659 53.691 53.050 -0.030 0.000 0.867 44 N CB 1.180 39.662 38.487 -0.008 0.000 0.996 44 N HN 0.141 nan 8.380 nan 0.000 0.503 45 G N 1.194 109.959 108.800 -0.058 0.000 2.212 45 G HA2 -0.263 3.697 3.960 0.000 0.000 0.255 45 G HA3 -0.263 3.697 3.960 0.000 0.000 0.255 45 G C -0.065 174.814 174.900 -0.036 0.000 1.062 45 G CA 0.191 45.256 45.100 -0.059 0.000 0.815 45 G HN 0.232 nan 8.290 nan 0.000 0.497 46 K N -0.018 120.365 120.400 -0.028 0.000 2.328 46 K HA 0.702 5.022 4.320 0.000 0.000 0.246 46 K C -2.455 174.172 176.600 0.044 0.000 0.955 46 K CA -2.313 53.982 56.287 0.014 0.000 0.817 46 K CB 2.049 34.572 32.500 0.039 0.000 1.208 46 K HN -0.051 nan 8.250 nan 0.000 0.432 47 P HA -0.041 nan 4.420 nan 0.000 0.266 47 P C -1.477 175.958 177.300 0.224 0.000 1.195 47 P CA 0.180 63.339 63.100 0.098 0.000 0.768 47 P CB 0.170 31.898 31.700 0.046 0.000 0.838 48 Y N 3.349 123.741 120.300 0.152 0.000 2.326 48 Y HA 0.415 4.965 4.550 0.001 0.000 0.331 48 Y C -1.106 174.922 175.900 0.214 0.000 0.962 48 Y CA -0.959 57.264 58.100 0.205 0.000 1.167 48 Y CB 1.179 39.829 38.460 0.318 0.000 1.148 48 Y HN 0.029 nan 8.280 nan 0.000 0.463 49 V N 7.874 127.650 119.914 -0.229 0.000 2.348 49 V HA 0.198 4.319 4.120 0.000 0.000 0.270 49 V C -0.115 175.659 176.094 -0.534 0.000 1.037 49 V CA -0.777 61.378 62.300 -0.242 0.000 0.872 49 V CB 0.316 32.083 31.823 -0.093 0.000 1.002 49 V HN 0.602 nan 8.190 nan 0.000 0.464 50 L N 4.569 125.490 121.223 -0.504 0.000 2.499 50 L HA 0.088 4.428 4.340 0.000 0.000 0.281 50 L C 1.891 178.642 176.870 -0.198 0.000 1.234 50 L CA 0.741 55.322 54.840 -0.432 0.000 0.839 50 L CB -0.198 41.806 42.059 -0.092 0.000 1.104 50 L HN 0.521 nan 8.230 nan 0.000 0.500 51 N N 0.909 119.551 118.700 -0.096 0.000 2.104 51 N HA -0.184 4.557 4.740 0.000 0.000 0.190 51 N C 1.732 177.239 175.510 -0.004 0.000 1.024 51 N CA 1.898 54.939 53.050 -0.015 0.000 0.853 51 N CB -0.166 38.349 38.487 0.047 0.000 1.008 51 N HN 0.936 nan 8.380 nan 0.000 0.424 52 C N -0.766 118.546 119.300 0.019 0.000 2.432 52 C HA 0.119 4.580 4.460 0.000 0.000 0.280 52 C C 2.722 177.694 174.990 -0.030 0.000 1.353 52 C CA -0.229 58.800 59.018 0.018 0.000 1.766 52 C CB -1.202 26.581 27.740 0.073 0.000 1.924 52 C HN 0.072 nan 8.230 nan 0.000 0.509 53 V N 1.665 121.548 119.914 -0.051 0.000 2.283 53 V HA -0.132 3.988 4.120 0.000 0.000 0.243 53 V C 3.079 179.137 176.094 -0.059 0.000 1.039 53 V CA 1.884 64.140 62.300 -0.073 0.000 1.016 53 V CB -0.652 31.123 31.823 -0.080 0.000 0.650 53 V HN 0.437 nan 8.190 nan 0.000 0.449 54 R N 0.612 121.080 120.500 -0.053 0.000 2.117 54 R HA -0.188 4.153 4.340 0.000 0.000 0.243 54 R C 2.199 178.481 176.300 -0.029 0.000 1.143 54 R CA 1.501 57.578 56.100 -0.038 0.000 0.968 54 R CB -0.578 29.704 30.300 -0.031 0.000 0.863 54 R HN 0.565 nan 8.270 nan 0.000 0.444 55 K N 0.138 120.523 120.400 -0.025 0.000 2.062 55 K HA 0.038 4.358 4.320 0.000 0.000 0.205 55 K C 2.233 178.816 176.600 -0.028 0.000 1.051 55 K CA 1.072 57.348 56.287 -0.019 0.000 0.941 55 K CB -0.171 32.323 32.500 -0.009 0.000 0.719 55 K HN 0.091 nan 8.250 nan 0.000 0.440 56 A N 2.233 125.028 122.820 -0.042 0.000 1.883 56 A HA -0.253 4.067 4.320 0.000 0.000 0.217 56 A C 1.996 179.550 177.584 -0.050 0.000 1.186 56 A CA 1.674 53.679 52.037 -0.054 0.000 0.624 56 A CB -0.489 18.463 19.000 -0.081 0.000 0.822 56 A HN 0.303 nan 8.150 nan 0.000 0.444 57 E N -0.439 119.731 120.200 -0.050 0.000 2.070 57 E HA -0.219 4.131 4.350 0.000 0.000 0.197 57 E C 2.350 178.930 176.600 -0.034 0.000 1.004 57 E CA 1.205 57.579 56.400 -0.044 0.000 0.805 57 E CB -0.343 29.334 29.700 -0.039 0.000 0.744 57 E HN 0.636 nan 8.360 nan 0.000 0.451 58 A N 1.031 123.835 122.820 -0.027 0.000 1.933 58 A HA -0.177 4.143 4.320 0.000 0.000 0.218 58 A C 2.166 179.738 177.584 -0.020 0.000 1.175 58 A CA 1.391 53.416 52.037 -0.020 0.000 0.628 58 A CB -0.433 18.558 19.000 -0.015 0.000 0.814 58 A HN 0.145 nan 8.150 nan 0.000 0.444 59 M N -0.830 118.756 119.600 -0.023 0.000 2.132 59 M HA -0.055 4.425 4.480 0.000 0.000 0.263 59 M C 2.077 178.362 176.300 -0.025 0.000 1.065 59 M CA 1.453 56.739 55.300 -0.022 0.000 1.122 59 M CB -0.558 32.028 32.600 -0.024 0.000 1.365 59 M HN 0.354 nan 8.290 nan 0.000 0.411 60 I N 0.467 121.019 120.570 -0.031 0.000 2.286 60 I HA -0.263 3.907 4.170 0.000 0.000 0.248 60 I C 2.758 178.859 176.117 -0.027 0.000 1.115 60 I CA 1.183 62.463 61.300 -0.033 0.000 1.392 60 I CB -0.571 37.404 38.000 -0.042 0.000 1.065 60 I HN 0.257 nan 8.210 nan 0.000 0.418 61 A N 0.767 123.572 122.820 -0.025 0.000 1.858 61 A HA -0.163 4.157 4.320 0.000 0.000 0.216 61 A C 2.544 180.117 177.584 -0.018 0.000 1.190 61 A CA 1.858 53.882 52.037 -0.021 0.000 0.617 61 A CB -0.956 18.033 19.000 -0.019 0.000 0.827 61 A HN 0.413 nan 8.150 nan 0.000 0.443 62 A N -0.063 122.748 122.820 -0.016 0.000 2.019 62 A HA -0.129 4.191 4.320 0.000 0.000 0.219 62 A C 1.906 179.482 177.584 -0.013 0.000 1.164 62 A CA 1.584 53.614 52.037 -0.013 0.000 0.644 62 A CB -0.407 18.587 19.000 -0.011 0.000 0.805 62 A HN 0.570 nan 8.150 nan 0.000 0.449 63 K N -0.414 119.977 120.400 -0.015 0.000 2.487 63 K HA 0.035 4.355 4.320 0.000 0.000 0.192 63 K C -0.230 176.361 176.600 -0.015 0.000 1.027 63 K CA 0.068 56.347 56.287 -0.014 0.000 1.054 63 K CB 0.002 32.493 32.500 -0.015 0.000 0.824 63 K HN 0.173 nan 8.250 nan 0.000 0.510 67 D N 1.282 121.668 120.400 -0.023 0.000 2.398 67 D HA 0.320 4.960 4.640 0.000 0.000 0.264 67 D C -0.245 176.036 176.300 -0.032 0.000 1.263 67 D CA -0.135 53.848 54.000 -0.029 0.000 1.037 67 D CB 0.749 41.531 40.800 -0.029 0.000 1.101 67 D HN 0.601 nan 8.370 nan 0.000 0.551 68 K N -0.978 119.396 120.400 -0.043 0.000 2.706 68 K HA 0.125 4.445 4.320 0.000 0.000 0.203 68 K C -0.486 176.075 176.600 -0.066 0.000 1.102 68 K CA -0.498 55.761 56.287 -0.046 0.000 1.058 68 K CB 0.758 33.228 32.500 -0.051 0.000 0.779 68 K HN 0.331 nan 8.250 nan 0.000 0.483 69 E N 0.546 120.711 120.200 -0.058 0.000 2.408 69 E HA -0.001 4.349 4.350 0.000 0.000 0.259 69 E C 0.001 176.607 176.600 0.010 0.000 1.110 69 E CA 0.216 56.570 56.400 -0.077 0.000 0.929 69 E CB 0.298 29.978 29.700 -0.035 0.000 0.971 69 E HN 0.003 nan 8.360 nan 0.000 0.438 70 Y N 0.570 120.872 120.300 0.002 0.000 2.683 70 Y HA -0.067 4.483 4.550 0.000 0.000 0.340 70 Y C 0.759 176.665 175.900 0.009 0.000 1.245 70 Y CA 0.166 58.271 58.100 0.008 0.000 1.485 70 Y CB 0.003 38.471 38.460 0.012 0.000 1.328 70 Y HN 0.272 nan 8.280 nan 0.000 0.603 71 L N 4.998 126.330 121.223 0.182 0.000 2.375 71 L HA 0.509 4.850 4.340 0.000 0.000 0.268 71 L C -1.954 174.961 176.870 0.076 0.000 1.058 71 L CA -2.506 52.394 54.840 0.099 0.000 0.803 71 L CB 0.269 42.371 42.059 0.072 0.000 1.212 71 L HN 0.465 nan 8.230 nan 0.000 0.451 72 P HA 0.134 nan 4.420 nan 0.000 0.270 72 P C 1.175 178.492 177.300 0.029 0.000 1.227 72 P CA 0.020 63.141 63.100 0.035 0.000 0.788 72 P CB 0.524 32.245 31.700 0.035 0.000 0.926 73 I N 0.549 121.120 120.570 0.001 0.000 2.264 73 I HA -0.283 3.887 4.170 0.000 0.000 0.248 73 I C 1.982 178.120 176.117 0.035 0.000 1.111 73 I CA 1.953 63.248 61.300 -0.009 0.000 1.382 73 I CB -0.572 37.401 38.000 -0.044 0.000 1.060 73 I HN 0.348 nan 8.210 nan 0.000 0.418 74 A N 0.402 123.248 122.820 0.044 0.000 2.238 74 A HA 0.419 4.739 4.320 0.000 0.000 0.208 74 A C 1.211 178.864 177.584 0.116 0.000 1.177 74 A CA 0.763 52.845 52.037 0.074 0.000 0.804 74 A CB -0.672 18.358 19.000 0.050 0.000 0.823 74 A HN 0.554 nan 8.150 nan 0.000 0.482 75 G N -1.466 107.400 108.800 0.110 0.000 2.631 75 G HA2 0.099 4.059 3.960 0.000 0.000 0.504 75 G HA3 0.099 4.059 3.960 0.000 0.000 0.504 75 G C -0.537 174.433 174.900 0.116 0.000 1.306 75 G CA -0.364 44.812 45.100 0.126 0.000 0.897 75 G HN 1.112 nan 8.290 nan 0.000 0.520 76 L N 1.518 122.814 121.223 0.122 0.000 2.456 76 L HA 0.617 4.958 4.340 0.000 0.000 0.277 76 L C 2.036 179.000 176.870 0.157 0.000 1.124 76 L CA 1.406 56.313 54.840 0.112 0.000 0.880 76 L CB 0.291 42.392 42.059 0.071 0.000 1.192 76 L HN 1.879 nan 8.230 nan 0.000 0.463 77 A N 3.730 126.611 122.820 0.102 0.000 1.896 77 A HA -0.266 4.054 4.320 0.000 0.000 0.220 77 A C 1.827 179.466 177.584 0.091 0.000 1.206 77 A CA 2.199 54.286 52.037 0.085 0.000 0.647 77 A CB -0.693 18.338 19.000 0.052 0.000 0.828 77 A HN 0.839 nan 8.150 nan 0.000 0.455 78 D N -1.829 118.623 120.400 0.088 0.000 2.178 78 D HA -0.099 4.541 4.640 0.000 0.000 0.201 78 D C 1.524 177.877 176.300 0.089 0.000 0.980 78 D CA 1.260 55.306 54.000 0.077 0.000 0.842 78 D CB -0.283 40.555 40.800 0.063 0.000 0.948 78 D HN 0.540 nan 8.370 nan 0.000 0.472 79 F N 0.395 120.333 119.950 -0.020 0.000 2.234 79 F HA -0.046 4.482 4.527 0.001 0.000 0.296 79 F C 2.225 178.021 175.800 -0.006 0.000 1.089 79 F CA 1.035 59.001 58.000 -0.057 0.000 1.343 79 F CB -0.366 38.579 39.000 -0.091 0.000 1.040 79 F HN -0.208 nan 8.300 nan 0.000 0.498 80 T N 0.900 115.393 114.554 -0.101 0.000 2.770 80 T HA -0.133 4.217 4.350 0.000 0.000 0.263 80 T C 2.172 176.853 174.700 -0.032 0.000 1.039 80 T CA 1.447 63.481 62.100 -0.111 0.000 1.142 80 T CB -0.257 68.663 68.868 0.088 0.000 0.868 80 T HN 0.245 nan 8.240 nan 0.000 0.435 81 R N 0.541 121.078 120.500 0.061 0.000 2.092 81 R HA 0.016 4.356 4.340 0.000 0.000 0.231 81 R C 2.474 178.834 176.300 0.100 0.000 1.119 81 R CA 1.343 57.555 56.100 0.187 0.000 0.970 81 R CB -0.360 30.053 30.300 0.189 0.000 0.864 81 R HN 0.349 nan 8.270 nan 0.000 0.440 82 A N 0.022 122.817 122.820 -0.042 0.000 1.930 82 A HA -0.081 4.239 4.320 0.000 0.000 0.217 82 A C 2.136 179.604 177.584 -0.194 0.000 1.175 82 A CA 1.667 53.636 52.037 -0.114 0.000 0.627 82 A CB -0.297 18.642 19.000 -0.102 0.000 0.815 82 A HN 0.407 nan 8.150 nan 0.000 0.443 83 S N 0.012 115.532 115.700 -0.300 0.000 2.371 83 S HA 0.037 4.508 4.470 0.000 0.000 0.224 83 S C 2.317 176.788 174.600 -0.215 0.000 1.029 83 S CA 0.988 59.049 58.200 -0.231 0.000 0.978 83 S CB -0.430 62.570 63.200 -0.332 0.000 0.833 83 S HN 0.775 nan 8.310 nan 0.000 0.466 84 A N 1.651 124.336 122.820 -0.224 0.000 1.883 84 A HA -0.181 4.139 4.320 0.000 0.000 0.217 84 A C 2.042 179.325 177.584 -0.501 0.000 1.186 84 A CA 1.738 53.574 52.037 -0.336 0.000 0.624 84 A CB -0.664 18.074 19.000 -0.436 0.000 0.822 84 A HN 0.571 nan 8.150 nan 0.000 0.444 85 E N -0.608 119.228 120.200 -0.607 0.000 2.118 85 E HA -0.212 4.138 4.350 0.000 0.000 0.195 85 E C 1.914 178.199 176.600 -0.525 0.000 0.992 85 E CA 1.398 57.214 56.400 -0.973 0.000 0.804 85 E CB -0.183 29.038 29.700 -0.799 0.000 0.741 85 E HN 0.534 nan 8.360 nan 0.000 0.458 86 L N 0.234 121.275 121.223 -0.303 0.000 2.093 86 L HA -0.041 4.299 4.340 0.000 0.000 0.208 86 L C 2.124 178.892 176.870 -0.169 0.000 1.085 86 L CA 1.915 56.661 54.840 -0.157 0.000 0.755 86 L CB -0.282 41.765 42.059 -0.020 0.000 0.904 86 L HN 0.120 nan 8.230 nan 0.000 0.435 87 A N -0.742 121.946 122.820 -0.219 0.000 1.855 87 A HA -0.028 4.292 4.320 0.000 0.000 0.213 87 A C 2.023 179.458 177.584 -0.249 0.000 1.195 87 A CA 1.424 53.330 52.037 -0.218 0.000 0.610 87 A CB -0.741 18.124 19.000 -0.225 0.000 0.837 87 A HN 0.366 nan 8.150 nan 0.000 0.444 88 L N -0.969 120.073 121.223 -0.302 0.000 2.109 88 L HA 0.197 4.537 4.340 0.000 0.000 0.207 88 L C 1.374 178.086 176.870 -0.264 0.000 1.086 88 L CA 1.403 56.068 54.840 -0.291 0.000 0.760 88 L CB -1.784 40.080 42.059 -0.325 0.000 0.910 88 L HN 0.745 nan 8.230 nan 0.000 0.437 89 G N -0.135 108.477 108.800 -0.313 0.000 3.019 89 G HA2 -0.209 3.751 3.960 0.000 0.000 0.686 89 G HA3 -0.209 3.751 3.960 0.000 0.000 0.686 89 G C 0.774 175.508 174.900 -0.276 0.000 1.056 89 G CA 0.161 45.117 45.100 -0.239 0.000 0.774 89 G HN 0.476 nan 8.290 nan 0.000 0.583 90 E N 0.871 120.923 120.200 -0.246 0.000 2.219 90 E HA -0.273 4.077 4.350 0.000 0.000 0.198 90 E C 1.761 178.374 176.600 0.022 0.000 0.998 90 E CA 1.908 58.212 56.400 -0.159 0.000 0.818 90 E CB -0.267 29.383 29.700 -0.083 0.000 0.741 90 E HN 0.823 nan 8.360 nan 0.000 0.477 91 N N 0.335 119.031 118.700 -0.006 0.000 2.412 91 N HA -0.050 4.690 4.740 0.000 0.000 0.184 91 N C 0.489 176.021 175.510 0.036 0.000 1.101 91 N CA 0.204 53.269 53.050 0.026 0.000 0.881 91 N CB 0.374 38.861 38.487 -0.000 0.000 0.969 91 N HN 0.010 nan 8.380 nan 0.000 0.459 92 S N 0.478 116.195 115.700 0.028 0.000 2.558 92 S HA -0.124 4.346 4.470 0.000 0.000 0.291 92 S C 1.222 175.866 174.600 0.073 0.000 1.306 92 S CA -0.414 57.802 58.200 0.027 0.000 1.056 92 S CB 0.633 63.836 63.200 0.006 0.000 0.836 92 S HN 0.391 nan 8.310 nan 0.000 0.504 93 E N 4.033 124.253 120.200 0.033 0.000 2.107 93 E HA -0.090 4.261 4.350 0.000 0.000 0.191 93 E C 2.047 178.677 176.600 0.049 0.000 0.982 93 E CA 1.239 57.658 56.400 0.032 0.000 0.809 93 E CB -0.511 29.192 29.700 0.005 0.000 0.756 93 E HN 0.782 nan 8.360 nan 0.000 0.459 94 A N 0.892 123.743 122.820 0.052 0.000 1.883 94 A HA -0.189 4.132 4.320 0.000 0.000 0.217 94 A C 2.104 179.789 177.584 0.168 0.000 1.186 94 A CA 1.477 53.563 52.037 0.081 0.000 0.624 94 A CB -1.005 18.024 19.000 0.048 0.000 0.822 94 A HN 0.411 nan 8.150 nan 0.000 0.444 95 F N 0.555 120.498 119.950 -0.011 0.000 2.051 95 F HA -0.133 4.395 4.527 0.000 0.000 0.296 95 F C 2.158 178.029 175.800 0.118 0.000 1.122 95 F CA 2.277 60.279 58.000 0.004 0.000 1.201 95 F CB -0.342 38.575 39.000 -0.139 0.000 0.978 95 F HN 0.046 nan 8.300 nan 0.000 0.472 96 K N 0.639 121.077 120.400 0.064 0.000 2.059 96 K HA -0.204 4.117 4.320 0.000 0.000 0.212 96 K C 2.381 178.937 176.600 -0.072 0.000 1.050 96 K CA 1.907 58.180 56.287 -0.023 0.000 0.927 96 K CB -1.126 31.402 32.500 0.047 0.000 0.714 96 K HN 0.430 nan 8.250 nan 0.000 0.447 97 S N -1.253 114.430 115.700 -0.028 0.000 2.561 97 S HA 0.058 4.528 4.470 0.000 0.000 0.225 97 S C 1.397 175.955 174.600 -0.069 0.000 0.977 97 S CA 0.766 58.943 58.200 -0.038 0.000 0.926 97 S CB -0.230 62.962 63.200 -0.013 0.000 0.769 97 S HN 0.461 nan 8.310 nan 0.000 0.533 98 G N 1.947 110.696 108.800 -0.085 0.000 2.153 98 G HA2 -0.319 3.642 3.960 0.000 0.000 0.252 98 G HA3 -0.319 3.642 3.960 0.000 0.000 0.252 98 G C 0.536 175.321 174.900 -0.192 0.000 0.994 98 G CA 0.238 45.220 45.100 -0.197 0.000 0.698 98 G HN 0.632 nan 8.290 nan 0.000 0.521 99 R N -0.513 119.975 120.500 -0.021 0.000 2.346 99 R HA 0.329 4.669 4.340 0.000 0.000 0.208 99 R C 0.679 177.006 176.300 0.046 0.000 1.052 99 R CA 0.828 56.925 56.100 -0.005 0.000 1.116 99 R CB -0.369 29.951 30.300 0.033 0.000 1.003 99 R HN 0.780 nan 8.270 nan 0.000 0.482 100 Y N -3.706 116.549 120.300 -0.074 0.000 2.602 100 Y HA 0.697 5.247 4.550 0.001 0.000 0.342 100 Y C -0.869 174.980 175.900 -0.085 0.000 1.029 100 Y CA -1.983 56.072 58.100 -0.076 0.000 1.080 100 Y CB 1.321 39.751 38.460 -0.050 0.000 1.284 100 Y HN -0.252 nan 8.280 nan 0.000 0.485 101 V N 1.707 121.612 119.914 -0.016 0.000 2.623 101 V HA 0.703 4.824 4.120 0.000 0.000 0.304 101 V C -1.384 174.734 176.094 0.040 0.000 1.054 101 V CA -0.087 62.166 62.300 -0.078 0.000 0.882 101 V CB 1.697 33.441 31.823 -0.131 0.000 1.002 101 V HN 1.045 nan 8.190 nan 0.000 0.424 102 T N 5.741 120.360 114.554 0.109 0.000 2.841 102 T HA 0.701 5.051 4.350 0.000 0.000 0.283 102 T C -1.038 173.719 174.700 0.095 0.000 1.000 102 T CA -0.442 61.719 62.100 0.102 0.000 0.977 102 T CB 1.708 70.675 68.868 0.166 0.000 0.979 102 T HN 0.610 nan 8.240 nan 0.000 0.446 103 V N 3.022 123.015 119.914 0.132 0.000 2.686 103 V HA 0.374 4.494 4.120 0.000 0.000 0.306 103 V C -0.089 176.150 176.094 0.240 0.000 1.065 103 V CA -0.897 61.503 62.300 0.167 0.000 0.894 103 V CB 2.084 34.002 31.823 0.158 0.000 1.004 103 V HN 0.928 nan 8.190 nan 0.000 0.424 104 Q N 2.230 122.197 119.800 0.278 0.000 2.333 104 Q HA 0.418 4.758 4.340 0.000 0.000 0.299 104 Q C 0.152 176.316 176.000 0.273 0.000 1.067 104 Q CA 0.905 56.922 55.803 0.356 0.000 0.943 104 Q CB 0.871 29.775 28.738 0.276 0.000 1.233 104 Q HN 0.946 nan 8.270 nan 0.000 0.401 105 G N 2.716 111.666 108.800 0.250 0.000 2.642 105 G HA2 0.468 4.428 3.960 0.000 0.000 0.293 105 G HA3 0.468 4.428 3.960 0.000 0.000 0.293 105 G C -0.807 174.126 174.900 0.055 0.000 1.341 105 G CA -0.916 44.290 45.100 0.178 0.000 0.916 105 G HN 0.730 nan 8.290 nan 0.000 0.474 106 I N 2.317 122.854 120.570 -0.055 0.000 2.382 106 I HA 0.157 4.328 4.170 0.000 0.000 0.297 106 I C 1.004 177.103 176.117 -0.029 0.000 1.172 106 I CA 0.505 61.727 61.300 -0.130 0.000 1.825 106 I CB -0.910 36.914 38.000 -0.294 0.000 1.509 106 I HN 0.573 nan 8.210 nan 0.000 0.842 107 S N 2.764 118.475 115.700 0.017 0.000 3.569 107 S HA -0.197 4.274 4.470 0.000 0.000 0.635 107 S C 1.496 176.138 174.600 0.069 0.000 2.396 107 S CA 0.556 58.785 58.200 0.049 0.000 2.612 107 S CB -1.018 62.194 63.200 0.020 0.000 0.331 107 S HN 0.799 nan 8.310 nan 0.000 1.764 108 G N -0.086 108.735 108.800 0.034 0.000 2.418 108 G HA2 -0.120 3.841 3.960 0.000 0.000 0.217 108 G HA3 -0.120 3.841 3.960 0.000 0.000 0.217 108 G C 1.383 176.334 174.900 0.085 0.000 1.158 108 G CA 1.828 46.946 45.100 0.028 0.000 0.771 108 G HN 0.822 nan 8.290 nan 0.000 0.545 109 T N 1.037 115.654 114.554 0.105 0.000 2.708 109 T HA -0.045 4.305 4.350 0.000 0.000 0.266 109 T C 2.503 177.242 174.700 0.065 0.000 1.037 109 T CA 1.497 63.676 62.100 0.132 0.000 1.146 109 T CB -0.699 68.250 68.868 0.136 0.000 0.865 109 T HN 0.354 nan 8.240 nan 0.000 0.435 110 G N 1.381 110.209 108.800 0.046 0.000 2.491 110 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 110 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 110 G C 1.905 176.841 174.900 0.059 0.000 1.180 110 G CA 1.267 46.386 45.100 0.031 0.000 0.774 110 G HN 0.514 nan 8.290 nan 0.000 0.562 111 S N 0.423 116.183 115.700 0.100 0.000 2.370 111 S HA -0.107 4.363 4.470 0.000 0.000 0.226 111 S C 2.213 176.861 174.600 0.080 0.000 1.033 111 S CA 1.014 59.300 58.200 0.143 0.000 1.011 111 S CB -0.330 63.025 63.200 0.257 0.000 0.852 111 S HN 0.147 nan 8.310 nan 0.000 0.457 112 L N 1.548 122.845 121.223 0.124 0.000 2.079 112 L HA -0.022 4.319 4.340 0.000 0.000 0.210 112 L C 2.421 179.241 176.870 -0.083 0.000 1.081 112 L CA 1.656 56.555 54.840 0.098 0.000 0.752 112 L CB -0.823 41.267 42.059 0.051 0.000 0.896 112 L HN 0.179 nan 8.230 nan 0.000 0.433 113 R N -1.302 119.144 120.500 -0.089 0.000 2.093 113 R HA -0.039 4.301 4.340 0.000 0.000 0.224 113 R C 2.121 178.360 176.300 -0.101 0.000 1.101 113 R CA 1.226 57.256 56.100 -0.117 0.000 0.979 113 R CB -0.667 29.588 30.300 -0.074 0.000 0.877 113 R HN 0.160 nan 8.270 nan 0.000 0.441 114 V N 0.269 120.110 119.914 -0.121 0.000 2.407 114 V HA -0.118 4.002 4.120 0.000 0.000 0.248 114 V C 2.165 178.036 176.094 -0.372 0.000 1.055 114 V CA 2.112 64.308 62.300 -0.172 0.000 1.049 114 V CB -0.826 30.907 31.823 -0.150 0.000 0.662 114 V HN 0.655 nan 8.190 nan 0.000 0.455 115 G N -0.614 107.741 108.800 -0.742 0.000 2.404 115 G HA2 -0.188 3.772 3.960 0.000 0.000 0.215 115 G HA3 -0.188 3.772 3.960 0.000 0.000 0.215 115 G C 1.787 176.703 174.900 0.027 0.000 1.174 115 G CA 0.942 45.502 45.100 -0.899 0.000 0.780 115 G HN 0.596 nan 8.290 nan 0.000 0.537 116 A N 1.195 124.068 122.820 0.089 0.000 1.908 116 A HA -0.110 4.210 4.320 0.000 0.000 0.218 116 A C 2.250 179.928 177.584 0.158 0.000 1.181 116 A CA 2.105 54.248 52.037 0.177 0.000 0.627 116 A CB -0.499 18.415 19.000 -0.143 0.000 0.818 116 A HN 0.377 nan 8.150 nan 0.000 0.445 117 N N -1.251 117.499 118.700 0.083 0.000 2.142 117 N HA -0.084 4.656 4.740 0.000 0.000 0.186 117 N C 1.318 176.928 175.510 0.167 0.000 1.023 117 N CA 1.331 54.435 53.050 0.091 0.000 0.852 117 N CB -0.462 38.056 38.487 0.053 0.000 0.998 117 N HN 0.484 nan 8.380 nan 0.000 0.424 118 F N 1.370 121.364 119.950 0.074 0.000 2.069 118 F HA -0.066 4.462 4.527 0.000 0.000 0.298 118 F C 1.812 177.791 175.800 0.299 0.000 1.113 118 F CA 1.216 59.353 58.000 0.229 0.000 1.214 118 F CB -0.542 38.576 39.000 0.198 0.000 0.978 118 F HN -0.026 nan 8.300 nan 0.000 0.474 119 L N -0.032 121.347 121.223 0.260 0.000 2.012 119 L HA -0.257 4.083 4.340 0.000 0.000 0.210 119 L C 2.696 179.647 176.870 0.135 0.000 1.073 119 L CA 1.735 56.693 54.840 0.196 0.000 0.748 119 L CB -1.050 41.178 42.059 0.281 0.000 0.891 119 L HN 0.236 nan 8.230 nan 0.000 0.431 120 Q N 0.760 120.629 119.800 0.116 0.000 2.152 120 Q HA -0.280 4.061 4.340 0.000 0.000 0.206 120 Q C 2.252 178.208 176.000 -0.074 0.000 0.985 120 Q CA 1.979 57.814 55.803 0.054 0.000 0.863 120 Q CB -0.107 28.660 28.738 0.049 0.000 0.904 120 Q HN 0.465 nan 8.270 nan 0.000 0.422 121 R N -1.597 118.789 120.500 -0.189 0.000 2.100 121 R HA -0.029 4.311 4.340 0.000 0.000 0.220 121 R C 1.357 177.172 176.300 -0.810 0.000 1.091 121 R CA 1.052 56.847 56.100 -0.508 0.000 0.986 121 R CB 0.067 29.990 30.300 -0.628 0.000 0.888 121 R HN 0.198 nan 8.270 nan 0.000 0.444 122 F N -1.413 118.377 119.950 -0.266 0.000 2.724 122 F HA 0.234 4.761 4.527 0.000 0.000 0.306 122 F C 0.167 175.880 175.800 -0.145 0.000 1.100 122 F CA -0.605 57.223 58.000 -0.286 0.000 1.255 122 F CB 0.349 39.011 39.000 -0.565 0.000 1.072 122 F HN -0.133 nan 8.300 nan 0.000 0.589 123 F N 4.076 123.998 119.950 -0.048 0.000 2.619 123 F HA 0.184 4.711 4.527 0.000 0.000 0.350 123 F C 1.760 177.517 175.800 -0.073 0.000 1.259 123 F CA -0.991 57.034 58.000 0.042 0.000 1.204 123 F CB -0.084 39.010 39.000 0.155 0.000 1.556 123 F HN -0.033 nan 8.300 nan 0.000 0.650 124 K N 2.252 122.295 120.400 -0.595 0.000 2.442 124 K HA -0.157 4.164 4.320 0.000 0.000 0.198 124 K C 0.639 176.752 176.600 -0.813 0.000 1.042 124 K CA 1.416 57.277 56.287 -0.710 0.000 0.958 124 K CB -0.496 31.607 32.500 -0.662 0.000 0.766 124 K HN 0.489 nan 8.250 nan 0.000 0.474 125 F N 0.615 120.212 119.950 -0.588 0.000 2.776 125 F HA 0.236 4.764 4.527 0.001 0.000 0.300 125 F C 1.094 176.773 175.800 -0.203 0.000 1.116 125 F CA -0.373 57.365 58.000 -0.437 0.000 1.375 125 F CB 0.424 39.106 39.000 -0.531 0.000 1.109 125 F HN 0.049 nan 8.300 nan 0.000 0.585 134 Y N 4.797 125.055 120.300 -0.070 0.000 2.404 134 Y HA 0.669 5.219 4.550 0.000 0.000 0.344 134 Y C 0.403 176.348 175.900 0.076 0.000 0.970 134 Y CA -0.346 57.790 58.100 0.061 0.000 1.180 134 Y CB 1.162 39.739 38.460 0.195 0.000 1.138 134 Y HN 0.478 nan 8.280 nan 0.000 0.510 135 L N 6.491 127.726 121.223 0.020 0.000 2.375 135 L HA 0.573 4.914 4.340 0.000 0.000 0.268 135 L C -2.275 174.376 176.870 -0.365 0.000 1.058 135 L CA -2.306 52.479 54.840 -0.092 0.000 0.803 135 L CB 1.248 43.255 42.059 -0.086 0.000 1.212 135 L HN 0.341 nan 8.230 nan 0.000 0.451 136 P HA 0.231 nan 4.420 nan 0.000 0.279 136 P C -1.560 175.517 177.300 -0.370 0.000 1.252 136 P CA -0.714 61.798 63.100 -0.981 0.000 0.811 136 P CB 0.802 32.010 31.700 -0.821 0.000 1.035 137 K N 2.792 123.060 120.400 -0.219 0.000 2.281 137 K HA 0.418 4.738 4.320 0.000 0.000 0.272 137 K C -2.184 174.472 176.600 0.092 0.000 1.048 137 K CA -1.648 54.625 56.287 -0.023 0.000 0.898 137 K CB 0.845 33.363 32.500 0.030 0.000 1.128 137 K HN 0.397 nan 8.250 nan 0.000 0.460 138 P HA 0.284 nan 4.420 nan 0.000 0.287 138 P C -0.680 176.612 177.300 -0.013 0.000 1.296 138 P CA -0.694 62.414 63.100 0.013 0.000 0.811 138 P CB 1.573 33.270 31.700 -0.007 0.000 1.211 139 S N -1.893 113.811 115.700 0.007 0.000 2.720 139 S HA 0.500 4.970 4.470 0.000 0.000 0.287 139 S C -1.777 172.913 174.600 0.150 0.000 1.168 139 S CA -0.648 57.617 58.200 0.109 0.000 0.832 139 S CB 0.183 63.535 63.200 0.254 0.000 1.166 139 S HN 0.415 nan 8.310 nan 0.000 0.493 140 W N 2.672 123.995 121.300 0.038 0.000 2.264 140 W HA 0.414 5.074 4.660 0.000 0.000 0.331 140 W C 1.315 177.757 176.519 -0.128 0.000 1.364 140 W CA 0.146 57.403 57.345 -0.147 0.000 1.253 140 W CB -0.145 29.120 29.460 -0.325 0.000 1.215 140 W HN 0.851 nan 8.180 nan 0.000 0.561 141 G N 4.068 112.714 108.800 -0.256 0.000 2.556 141 G HA2 -0.458 3.503 3.960 0.000 0.000 0.220 141 G HA3 -0.458 3.503 3.960 0.000 0.000 0.220 141 G C 1.456 176.027 174.900 -0.549 0.000 1.156 141 G CA 1.482 46.377 45.100 -0.342 0.000 0.766 141 G HN 0.598 nan 8.290 nan 0.000 0.583 142 N N 0.261 118.251 118.700 -1.184 0.000 2.348 142 N HA -0.068 4.672 4.740 0.000 0.000 0.185 142 N C 1.816 176.933 175.510 -0.656 0.000 1.019 142 N CA 0.944 53.313 53.050 -1.135 0.000 0.880 142 N CB -0.436 37.016 38.487 -1.726 0.000 0.965 142 N HN 0.662 nan 8.380 nan 0.000 0.437 143 H N -1.511 117.367 119.070 -0.320 0.000 2.422 143 H HA -0.072 4.484 4.556 0.000 0.000 0.298 143 H C 1.712 177.111 175.328 0.119 0.000 1.098 143 H CA 1.715 57.787 56.048 0.039 0.000 1.315 143 H CB 0.064 29.954 29.762 0.214 0.000 1.382 143 H HN 0.185 nan 8.280 nan 0.000 0.523 144 T N 1.258 115.884 114.554 0.120 0.000 2.622 144 T HA -0.118 4.232 4.350 0.000 0.000 0.266 144 T C -0.626 174.115 174.700 0.069 0.000 1.047 144 T CA 1.745 63.901 62.100 0.093 0.000 1.159 144 T CB -0.917 67.960 68.868 0.015 0.000 0.863 144 T HN 0.408 nan 8.240 nan 0.000 0.422 145 P HA 0.110 nan 4.420 nan 0.000 0.219 145 P C 1.534 178.799 177.300 -0.058 0.000 1.150 145 P CA 0.828 63.899 63.100 -0.047 0.000 0.814 145 P CB -0.217 31.426 31.700 -0.096 0.000 0.787 146 I N -1.457 119.048 120.570 -0.110 0.000 2.226 146 I HA -0.246 3.924 4.170 0.000 0.000 0.245 146 I C 2.259 178.253 176.117 -0.206 0.000 1.100 146 I CA 1.593 62.776 61.300 -0.195 0.000 1.374 146 I CB -0.591 37.220 38.000 -0.316 0.000 1.057 146 I HN -0.195 nan 8.210 nan 0.000 0.413 147 F N 0.028 119.982 119.950 0.006 0.000 2.206 147 F HA -0.074 4.454 4.527 0.001 0.000 0.298 147 F C 2.647 178.453 175.800 0.010 0.000 1.090 147 F CA 1.066 59.076 58.000 0.017 0.000 1.323 147 F CB -0.459 38.548 39.000 0.012 0.000 1.028 147 F HN -0.134 nan 8.300 nan 0.000 0.492 148 R N 0.519 121.115 120.500 0.160 0.000 2.075 148 R HA -0.145 4.195 4.340 0.000 0.000 0.232 148 R C 1.459 177.787 176.300 0.047 0.000 1.126 148 R CA 1.831 57.982 56.100 0.086 0.000 0.963 148 R CB -0.383 29.948 30.300 0.052 0.000 0.858 148 R HN 0.187 nan 8.270 nan 0.000 0.435 149 D N -0.096 120.314 120.400 0.017 0.000 2.269 149 D HA -0.048 4.592 4.640 0.000 0.000 0.208 149 D C 1.464 177.769 176.300 0.009 0.000 0.963 149 D CA 0.942 54.944 54.000 0.002 0.000 0.864 149 D CB -0.020 40.770 40.800 -0.018 0.000 0.936 149 D HN 0.265 nan 8.370 nan 0.000 0.505 150 A N -0.085 122.746 122.820 0.017 0.000 2.066 150 A HA 0.314 4.634 4.320 0.000 0.000 0.218 150 A C 1.865 179.480 177.584 0.051 0.000 1.157 150 A CA 1.515 53.570 52.037 0.029 0.000 0.670 150 A CB -0.156 18.862 19.000 0.030 0.000 0.804 150 A HN 0.294 nan 8.150 nan 0.000 0.453 151 G N -2.251 106.587 108.800 0.064 0.000 2.159 151 G HA2 -0.124 3.836 3.960 0.000 0.000 0.170 151 G HA3 -0.124 3.836 3.960 0.000 0.000 0.170 151 G C 0.051 174.999 174.900 0.080 0.000 1.007 151 G CA 0.097 45.231 45.100 0.057 0.000 0.672 151 G HN 0.367 nan 8.290 nan 0.000 0.507 155 L N 2.092 123.265 121.223 -0.083 0.000 2.317 155 L HA 0.533 4.874 4.340 0.000 0.000 0.281 155 L C 0.169 176.904 176.870 -0.225 0.000 1.024 155 L CA -0.143 54.608 54.840 -0.147 0.000 0.810 155 L CB 1.437 43.449 42.059 -0.078 0.000 1.240 155 L HN 0.582 nan 8.230 nan 0.000 0.427 156 Q N 1.499 121.073 119.800 -0.377 0.000 2.633 156 Q HA 0.890 5.230 4.340 0.000 0.000 0.292 156 Q C -1.103 174.727 176.000 -0.283 0.000 1.089 156 Q CA -0.827 54.671 55.803 -0.509 0.000 0.811 156 Q CB 2.646 30.564 28.738 -1.366 0.000 1.472 156 Q HN 0.677 nan 8.270 nan 0.000 0.464 157 A N 0.392 123.163 122.820 -0.081 0.000 2.539 157 A HA 0.758 5.078 4.320 0.000 0.000 0.296 157 A C -1.968 175.805 177.584 0.314 0.000 1.073 157 A CA -0.627 51.460 52.037 0.083 0.000 0.700 157 A CB 1.366 20.371 19.000 0.008 0.000 1.296 157 A HN 0.647 nan 8.150 nan 0.000 0.405 158 Y N -0.414 120.005 120.300 0.198 0.000 2.442 158 Y HA 0.785 5.335 4.550 0.000 0.000 0.344 158 Y C -0.081 175.900 175.900 0.136 0.000 0.976 158 Y CA -1.146 57.049 58.100 0.159 0.000 1.040 158 Y CB 1.098 39.636 38.460 0.130 0.000 1.228 158 Y HN 0.723 nan 8.280 nan 0.000 0.451 159 R N 2.252 122.880 120.500 0.213 0.000 2.679 159 R HA 0.112 4.452 4.340 0.000 0.000 0.268 159 R C -0.864 175.568 176.300 0.221 0.000 1.044 159 R CA 0.492 56.681 56.100 0.149 0.000 1.105 159 R CB 0.357 30.715 30.300 0.097 0.000 0.989 159 R HN 0.956 nan 8.270 nan 0.000 0.447 160 Y N 1.323 121.634 120.300 0.018 0.000 3.260 160 Y HA 0.122 4.673 4.550 0.001 0.000 0.202 160 Y C -0.731 175.197 175.900 0.046 0.000 0.962 160 Y CA -0.204 57.899 58.100 0.004 0.000 1.582 160 Y CB 0.208 38.586 38.460 -0.136 0.000 1.478 160 Y HN 0.536 nan 8.280 nan 0.000 0.384 161 Y N 2.441 122.809 120.300 0.112 0.000 2.320 161 Y HA 0.432 4.982 4.550 0.001 0.000 0.324 161 Y C -0.989 174.934 175.900 0.038 0.000 1.190 161 Y CA -0.721 57.412 58.100 0.056 0.000 1.215 161 Y CB 1.163 39.738 38.460 0.192 0.000 1.221 161 Y HN 0.260 nan 8.280 nan 0.000 0.486 162 D N 7.013 127.101 120.400 -0.520 0.000 2.440 162 D HA 0.349 4.990 4.640 0.000 0.000 0.252 162 D C -2.229 173.710 176.300 -0.602 0.000 1.180 162 D CA -2.297 51.476 54.000 -0.378 0.000 0.894 162 D CB 1.658 42.318 40.800 -0.232 0.000 1.111 162 D HN 0.249 nan 8.370 nan 0.000 0.544 163 P HA -0.095 nan 4.420 nan 0.000 0.230 163 P C 0.866 178.074 177.300 -0.154 0.000 1.158 163 P CA 0.672 63.687 63.100 -0.142 0.000 0.769 163 P CB 0.407 32.159 31.700 0.088 0.000 0.807 164 K N -0.961 119.344 120.400 -0.158 0.000 2.116 164 K HA 0.017 4.338 4.320 0.000 0.000 0.203 164 K C 1.854 178.365 176.600 -0.148 0.000 1.052 164 K CA 1.274 57.485 56.287 -0.127 0.000 0.952 164 K CB -0.206 32.235 32.500 -0.100 0.000 0.729 164 K HN -0.011 nan 8.250 nan 0.000 0.446 165 T N -0.669 113.774 114.554 -0.185 0.000 3.054 165 T HA 0.059 4.409 4.350 0.000 0.000 0.255 165 T C -0.067 174.519 174.700 -0.190 0.000 1.035 165 T CA 0.011 62.010 62.100 -0.168 0.000 0.941 165 T CB -0.188 68.589 68.868 -0.151 0.000 1.026 165 T HN 0.282 nan 8.240 nan 0.000 0.533 166 C N 3.437 122.568 119.300 -0.282 0.000 4.235 166 C HA -0.086 4.375 4.460 0.000 0.000 0.301 166 C C 0.845 175.736 174.990 -0.166 0.000 1.409 166 C CA 0.417 59.304 59.018 -0.218 0.000 2.024 166 C CB -3.103 24.619 27.740 -0.029 0.000 1.286 166 C HN 0.778 nan 8.230 nan 0.000 0.746 167 S N -1.960 113.501 115.700 -0.398 0.000 2.672 167 S HA 0.737 5.207 4.470 0.000 0.000 0.271 167 S C -0.819 173.611 174.600 -0.284 0.000 1.171 167 S CA -1.112 56.960 58.200 -0.215 0.000 0.817 167 S CB 0.922 64.059 63.200 -0.106 0.000 1.150 167 S HN 0.989 nan 8.310 nan 0.000 0.478 168 L N 2.221 123.322 121.223 -0.202 0.000 2.540 168 L HA 0.359 4.699 4.340 0.000 0.000 0.276 168 L C -0.040 176.697 176.870 -0.221 0.000 1.212 168 L CA 0.762 55.412 54.840 -0.316 0.000 0.893 168 L CB -0.014 41.865 42.059 -0.300 0.000 1.138 168 L HN 0.842 nan 8.230 nan 0.000 0.491 169 D N 4.073 124.344 120.400 -0.214 0.000 2.639 169 D HA -0.024 4.616 4.640 0.000 0.000 0.233 169 D C 1.050 177.331 176.300 -0.033 0.000 1.161 169 D CA -0.164 53.775 54.000 -0.101 0.000 1.003 169 D CB -0.265 40.486 40.800 -0.083 0.000 1.034 169 D HN 0.512 nan 8.370 nan 0.000 0.514 170 F N 1.352 121.202 119.950 -0.167 0.000 2.120 170 F HA -0.242 4.285 4.527 0.000 0.000 0.300 170 F C 2.097 177.851 175.800 -0.078 0.000 1.095 170 F CA 1.523 59.444 58.000 -0.132 0.000 1.249 170 F CB -0.404 38.522 39.000 -0.124 0.000 0.995 170 F HN 0.213 nan 8.300 nan 0.000 0.480 171 T N -0.883 113.655 114.554 -0.027 0.000 2.708 171 T HA -0.127 4.224 4.350 0.000 0.000 0.266 171 T C 2.229 176.856 174.700 -0.122 0.000 1.037 171 T CA 1.392 63.437 62.100 -0.091 0.000 1.146 171 T CB -1.188 67.663 68.868 -0.029 0.000 0.865 171 T HN 0.419 nan 8.240 nan 0.000 0.435 172 G N 1.136 109.890 108.800 -0.077 0.000 2.402 172 G HA2 0.012 3.972 3.960 0.000 0.000 0.216 172 G HA3 0.012 3.972 3.960 0.000 0.000 0.216 172 G C 1.857 176.727 174.900 -0.049 0.000 1.162 172 G CA 0.861 45.934 45.100 -0.045 0.000 0.777 172 G HN 0.576 nan 8.290 nan 0.000 0.539 173 A N 1.012 123.783 122.820 -0.080 0.000 1.859 173 A HA -0.110 4.211 4.320 0.000 0.000 0.217 173 A C 2.459 179.927 177.584 -0.192 0.000 1.198 173 A CA 2.353 54.355 52.037 -0.058 0.000 0.629 173 A CB -0.429 18.516 19.000 -0.092 0.000 0.830 173 A HN 0.293 nan 8.150 nan 0.000 0.446 174 M N -0.765 118.604 119.600 -0.385 0.000 2.117 174 M HA -0.134 4.347 4.480 0.000 0.000 0.262 174 M C 2.014 178.193 176.300 -0.201 0.000 1.065 174 M CA 1.480 56.560 55.300 -0.366 0.000 1.114 174 M CB -1.518 30.791 32.600 -0.486 0.000 1.361 174 M HN 0.556 nan 8.290 nan 0.000 0.408 175 E N 0.535 120.645 120.200 -0.149 0.000 2.023 175 E HA -0.224 4.126 4.350 0.000 0.000 0.196 175 E C 1.659 178.218 176.600 -0.067 0.000 1.003 175 E CA 1.548 57.896 56.400 -0.087 0.000 0.809 175 E CB 0.005 29.672 29.700 -0.055 0.000 0.755 175 E HN 0.416 nan 8.360 nan 0.000 0.449 176 D N 0.461 120.836 120.400 -0.041 0.000 2.106 176 D HA -0.185 4.455 4.640 0.000 0.000 0.191 176 D C 2.005 178.257 176.300 -0.081 0.000 0.997 176 D CA 1.056 55.053 54.000 -0.004 0.000 0.834 176 D CB -0.355 40.502 40.800 0.095 0.000 0.956 176 D HN 0.222 nan 8.370 nan 0.000 0.448 177 I N 1.013 121.498 120.570 -0.142 0.000 2.286 177 I HA -0.236 3.934 4.170 0.000 0.000 0.248 177 I C 2.270 178.283 176.117 -0.174 0.000 1.115 177 I CA 1.192 62.357 61.300 -0.224 0.000 1.392 177 I CB -0.316 37.526 38.000 -0.264 0.000 1.065 177 I HN 0.003 nan 8.210 nan 0.000 0.418 178 S N 0.402 116.023 115.700 -0.132 0.000 2.515 178 S HA -0.075 4.395 4.470 0.000 0.000 0.231 178 S C 1.601 176.152 174.600 -0.082 0.000 0.987 178 S CA 0.592 58.732 58.200 -0.099 0.000 0.936 178 S CB -0.239 62.910 63.200 -0.085 0.000 0.766 178 S HN 0.472 nan 8.310 nan 0.000 0.528 179 K N 0.126 120.474 120.400 -0.088 0.000 2.358 179 K HA 0.390 4.710 4.320 0.000 0.000 0.200 179 K C -0.204 176.343 176.600 -0.089 0.000 1.030 179 K CA -0.206 56.043 56.287 -0.063 0.000 1.097 179 K CB 0.317 32.798 32.500 -0.030 0.000 0.862 179 K HN 0.385 nan 8.250 nan 0.000 0.534 180 I N 3.965 124.427 120.570 -0.182 0.000 2.618 180 I HA 0.015 4.185 4.170 0.000 0.000 0.284 180 I C -2.152 173.888 176.117 -0.129 0.000 1.146 180 I CA -2.108 59.021 61.300 -0.284 0.000 1.425 180 I CB 0.378 38.034 38.000 -0.574 0.000 1.383 180 I HN -0.162 nan 8.210 nan 0.000 0.562 181 P HA 0.004 nan 4.420 nan 0.000 0.265 181 P C -0.596 176.716 177.300 0.020 0.000 1.193 181 P CA -0.031 63.080 63.100 0.019 0.000 0.765 181 P CB 0.317 32.063 31.700 0.078 0.000 0.823 182 E N 2.318 122.527 120.200 0.015 0.000 2.467 182 E HA -0.097 4.253 4.350 0.000 0.000 0.264 182 E C 0.459 177.089 176.600 0.049 0.000 1.020 182 E CA 0.468 56.876 56.400 0.014 0.000 0.945 182 E CB -0.004 29.694 29.700 -0.003 0.000 0.942 182 E HN 0.344 nan 8.360 nan 0.000 0.449 183 K N -0.352 120.081 120.400 0.055 0.000 3.446 183 K HA -0.160 4.160 4.320 0.000 0.000 0.312 183 K C -0.357 176.443 176.600 0.333 0.000 1.329 183 K CA 0.370 56.725 56.287 0.112 0.000 0.935 183 K CB -1.380 31.087 32.500 -0.055 0.000 1.281 183 K HN 0.401 nan 8.250 nan 0.000 0.457 184 S N 0.304 116.160 115.700 0.260 0.000 2.655 184 S HA 0.533 5.003 4.470 0.000 0.000 0.265 184 S C 0.540 175.300 174.600 0.267 0.000 1.240 184 S CA -0.516 57.876 58.200 0.319 0.000 0.986 184 S CB 1.023 64.381 63.200 0.264 0.000 0.985 184 S HN 0.218 nan 8.310 nan 0.000 0.562 185 I N 1.411 122.123 120.570 0.237 0.000 2.404 185 I HA 0.508 4.678 4.170 0.000 0.000 0.293 185 I C -0.546 175.657 176.117 0.144 0.000 0.992 185 I CA -0.293 61.062 61.300 0.091 0.000 1.149 185 I CB 1.257 39.246 38.000 -0.018 0.000 1.315 185 I HN 0.439 nan 8.210 nan 0.000 0.446 186 I N 6.852 127.475 120.570 0.088 0.000 2.436 186 I HA 0.427 4.597 4.170 0.000 0.000 0.289 186 I C -1.400 174.749 176.117 0.053 0.000 1.010 186 I CA -0.882 60.474 61.300 0.094 0.000 1.098 186 I CB 1.947 39.944 38.000 -0.005 0.000 1.266 186 I HN 0.533 nan 8.210 nan 0.000 0.434 187 L N 8.264 129.522 121.223 0.057 0.000 2.264 187 L HA 0.548 4.888 4.340 0.000 0.000 0.289 187 L C -1.442 175.457 176.870 0.049 0.000 1.044 187 L CA -0.232 54.582 54.840 -0.043 0.000 0.807 187 L CB 0.949 42.858 42.059 -0.250 0.000 1.192 187 L HN 0.576 nan 8.230 nan 0.000 0.425 188 L N 4.677 125.837 121.223 -0.105 0.000 2.362 188 L HA 0.488 4.828 4.340 0.000 0.000 0.271 188 L C -0.483 176.455 176.870 0.113 0.000 1.002 188 L CA -0.629 54.203 54.840 -0.013 0.000 0.818 188 L CB 1.776 43.596 42.059 -0.398 0.000 1.298 188 L HN 0.526 nan 8.230 nan 0.000 0.420 189 H N 1.641 120.837 119.070 0.209 0.000 2.562 189 H HA 0.209 4.766 4.556 0.001 0.000 0.314 189 H C 0.608 176.227 175.328 0.486 0.000 1.079 189 H CA -0.187 56.044 56.048 0.305 0.000 1.349 189 H CB 1.958 31.903 29.762 0.305 0.000 1.432 189 H HN 0.899 nan 8.280 nan 0.000 0.479 190 A N 3.730 126.898 122.820 0.580 0.000 1.892 190 A HA -0.138 4.183 4.320 0.000 0.000 0.218 190 A C 1.132 178.999 177.584 0.473 0.000 1.188 190 A CA 1.648 53.987 52.037 0.503 0.000 0.631 190 A CB -0.424 18.732 19.000 0.259 0.000 0.822 190 A HN 0.846 nan 8.150 nan 0.000 0.447 191 C N -6.446 113.127 119.300 0.455 0.000 3.302 191 C HA 0.692 5.153 4.460 0.000 0.000 0.347 191 C C 0.295 175.511 174.990 0.376 0.000 1.218 191 C CA -0.658 58.612 59.018 0.420 0.000 1.234 191 C CB 0.714 28.641 27.740 0.312 0.000 1.551 191 C HN 2.340 nan 8.230 nan 0.000 0.501 192 A N 1.844 124.843 122.820 0.298 0.000 2.429 192 A HA -0.077 4.243 4.320 0.000 0.000 0.290 192 A C 0.199 177.886 177.584 0.173 0.000 1.439 192 A CA 1.172 53.312 52.037 0.170 0.000 0.731 192 A CB -2.257 16.760 19.000 0.029 0.000 1.138 192 A HN 2.266 nan 8.150 nan 0.000 0.384 193 H N 0.997 120.129 119.070 0.102 0.000 3.094 193 H HA 0.178 4.735 4.556 0.001 0.000 0.320 193 H C 0.220 175.474 175.328 -0.124 0.000 1.000 193 H CA 1.377 57.377 56.048 -0.081 0.000 1.413 193 H CB 0.455 30.105 29.762 -0.187 0.000 1.405 193 H HN 0.687 nan 8.280 nan 0.000 0.586 194 N N 6.494 124.795 118.700 -0.664 0.000 2.424 194 N HA 0.174 4.914 4.740 0.000 0.000 0.271 194 N C -2.281 172.783 175.510 -0.742 0.000 0.985 194 N CA -2.341 50.417 53.050 -0.488 0.000 0.921 194 N CB 1.654 40.053 38.487 -0.147 0.000 1.149 194 N HN 0.404 nan 8.380 nan 0.000 0.492 195 P HA 0.134 nan 4.420 nan 0.000 0.274 195 P C 0.792 177.643 177.300 -0.747 0.000 1.352 195 P CA 0.216 62.878 63.100 -0.729 0.000 0.947 195 P CB 0.185 31.392 31.700 -0.823 0.000 1.437 196 T N -3.993 110.206 114.554 -0.592 0.000 3.023 196 T HA 0.107 4.457 4.350 0.000 0.000 0.266 196 T C 1.684 176.388 174.700 0.007 0.000 1.093 196 T CA 1.158 63.002 62.100 -0.425 0.000 1.129 196 T CB -1.390 67.290 68.868 -0.313 0.000 0.899 196 T HN 0.176 nan 8.240 nan 0.000 0.491 197 G N 0.493 109.340 108.800 0.078 0.000 2.203 197 G HA2 -0.198 3.762 3.960 0.000 0.000 0.263 197 G HA3 -0.198 3.762 3.960 0.000 0.000 0.263 197 G C 0.033 175.049 174.900 0.192 0.000 1.012 197 G CA 0.245 45.429 45.100 0.140 0.000 0.749 197 G HN 0.805 nan 8.290 nan 0.000 0.512 198 V N 0.978 121.040 119.914 0.247 0.000 2.409 198 V HA 0.525 4.645 4.120 0.000 0.000 0.291 198 V C -0.540 175.684 176.094 0.215 0.000 1.020 198 V CA -0.932 61.500 62.300 0.220 0.000 0.848 198 V CB 1.817 33.789 31.823 0.248 0.000 0.990 198 V HN 0.249 nan 8.190 nan 0.000 0.430 199 D N 5.194 125.690 120.400 0.161 0.000 2.326 199 D HA 0.541 5.181 4.640 0.000 0.000 0.248 199 D C -2.500 173.790 176.300 -0.017 0.000 1.001 199 D CA -1.476 52.628 54.000 0.173 0.000 0.961 199 D CB 1.755 42.723 40.800 0.280 0.000 1.183 199 D HN 0.260 nan 8.370 nan 0.000 0.502 200 P HA 0.205 nan 4.420 nan 0.000 0.272 200 P C -0.013 177.123 177.300 -0.274 0.000 1.223 200 P CA -0.217 62.611 63.100 -0.455 0.000 0.784 200 P CB 0.858 31.978 31.700 -0.967 0.000 0.923 201 R N 1.059 121.401 120.500 -0.264 0.000 2.560 201 R HA 0.120 4.460 4.340 0.000 0.000 0.270 201 R C 1.747 178.014 176.300 -0.056 0.000 1.074 201 R CA -0.236 55.781 56.100 -0.140 0.000 1.140 201 R CB 0.298 30.484 30.300 -0.190 0.000 1.073 201 R HN 0.521 nan 8.270 nan 0.000 0.527 202 Q N 1.092 120.847 119.800 -0.075 0.000 2.133 202 Q HA -0.280 4.060 4.340 0.000 0.000 0.208 202 Q C 1.319 177.311 176.000 -0.012 0.000 0.991 202 Q CA 2.173 57.872 55.803 -0.173 0.000 0.867 202 Q CB 0.069 28.429 28.738 -0.631 0.000 0.911 202 Q HN 0.555 nan 8.270 nan 0.000 0.417 203 E N 0.394 120.551 120.200 -0.071 0.000 2.152 203 E HA -0.161 4.189 4.350 0.000 0.000 0.192 203 E C 1.920 178.511 176.600 -0.015 0.000 0.983 203 E CA 0.877 57.260 56.400 -0.029 0.000 0.818 203 E CB -0.050 29.604 29.700 -0.076 0.000 0.758 203 E HN 0.358 nan 8.360 nan 0.000 0.467 204 Q N -0.486 119.219 119.800 -0.159 0.000 2.079 204 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 204 Q C 1.831 177.898 176.000 0.111 0.000 0.974 204 Q CA 1.223 56.812 55.803 -0.358 0.000 0.840 204 Q CB -0.260 27.981 28.738 -0.828 0.000 0.898 204 Q HN 0.428 nan 8.270 nan 0.000 0.430 205 W N 1.393 122.793 121.300 0.168 0.000 2.363 205 W HA -0.152 4.508 4.660 0.001 0.000 0.296 205 W C 2.123 178.826 176.519 0.307 0.000 1.212 205 W CA 0.618 58.193 57.345 0.385 0.000 1.260 205 W CB 0.187 29.977 29.460 0.551 0.000 1.131 205 W HN 0.072 nan 8.180 nan 0.000 0.530 206 K N -0.141 120.498 120.400 0.398 0.000 2.147 206 K HA -0.211 4.109 4.320 0.000 0.000 0.205 206 K C 1.658 178.402 176.600 0.240 0.000 1.049 206 K CA 1.451 57.882 56.287 0.239 0.000 0.936 206 K CB -0.188 32.414 32.500 0.169 0.000 0.722 206 K HN -0.015 nan 8.250 nan 0.000 0.446 207 E N 1.187 121.545 120.200 0.264 0.000 2.107 207 E HA -0.058 4.292 4.350 0.000 0.000 0.191 207 E C 1.726 178.449 176.600 0.205 0.000 0.982 207 E CA 0.820 57.365 56.400 0.243 0.000 0.809 207 E CB -0.042 29.876 29.700 0.363 0.000 0.756 207 E HN 0.160 nan 8.360 nan 0.000 0.459 208 L N -0.202 121.201 121.223 0.300 0.000 2.056 208 L HA -0.118 4.222 4.340 0.000 0.000 0.207 208 L C 2.432 179.383 176.870 0.134 0.000 1.078 208 L CA 1.148 56.154 54.840 0.276 0.000 0.749 208 L CB -0.575 41.798 42.059 0.523 0.000 0.901 208 L HN 0.182 nan 8.230 nan 0.000 0.433 209 A N -0.221 122.565 122.820 -0.056 0.000 1.884 209 A HA -0.288 4.032 4.320 0.000 0.000 0.219 209 A C 2.483 179.933 177.584 -0.222 0.000 1.197 209 A CA 2.539 54.242 52.037 -0.558 0.000 0.637 209 A CB -0.959 17.779 19.000 -0.437 0.000 0.827 209 A HN 0.441 nan 8.150 nan 0.000 0.450 210 S N -0.404 115.254 115.700 -0.070 0.000 2.359 210 S HA -0.183 4.287 4.470 0.000 0.000 0.223 210 S C 1.876 176.458 174.600 -0.030 0.000 1.039 210 S CA 1.695 59.876 58.200 -0.032 0.000 1.042 210 S CB -0.842 62.367 63.200 0.014 0.000 0.915 210 S HN 0.377 nan 8.310 nan 0.000 0.439 211 V N 1.602 121.506 119.914 -0.017 0.000 2.343 211 V HA -0.126 3.994 4.120 0.000 0.000 0.247 211 V C 2.345 178.424 176.094 -0.025 0.000 1.051 211 V CA 1.328 63.611 62.300 -0.028 0.000 1.036 211 V CB -0.884 30.912 31.823 -0.045 0.000 0.654 211 V HN 0.339 nan 8.190 nan 0.000 0.451 212 V N 0.178 120.091 119.914 -0.001 0.000 2.295 212 V HA -0.266 3.854 4.120 0.000 0.000 0.246 212 V C 2.489 178.593 176.094 0.016 0.000 1.049 212 V CA 2.312 64.634 62.300 0.036 0.000 1.024 212 V CB -0.691 31.227 31.823 0.158 0.000 0.648 212 V HN 0.540 nan 8.190 nan 0.000 0.447 213 K N 1.324 121.714 120.400 -0.017 0.000 1.991 213 K HA -0.241 4.079 4.320 0.000 0.000 0.212 213 K C 2.155 178.743 176.600 -0.020 0.000 1.049 213 K CA 2.233 58.505 56.287 -0.025 0.000 0.932 213 K CB -0.553 31.912 32.500 -0.059 0.000 0.717 213 K HN 0.366 nan 8.250 nan 0.000 0.441 214 K N -0.041 120.344 120.400 -0.026 0.000 2.044 214 K HA -0.156 4.165 4.320 0.000 0.000 0.210 214 K C 1.817 178.403 176.600 -0.023 0.000 1.049 214 K CA 1.712 57.984 56.287 -0.024 0.000 0.927 214 K CB -0.049 32.436 32.500 -0.024 0.000 0.713 214 K HN 0.070 nan 8.250 nan 0.000 0.443 215 R N 0.324 120.809 120.500 -0.025 0.000 2.299 215 R HA 0.016 4.356 4.340 0.000 0.000 0.197 215 R C 0.175 176.464 176.300 -0.018 0.000 0.971 215 R CA 0.481 56.565 56.100 -0.028 0.000 1.030 215 R CB -0.844 29.429 30.300 -0.046 0.000 0.932 215 R HN 0.494 nan 8.270 nan 0.000 0.477 216 N N 0.938 119.633 118.700 -0.010 0.000 2.726 216 N HA -0.165 4.576 4.740 0.000 0.000 0.253 216 N C -1.195 174.328 175.510 0.021 0.000 1.059 216 N CA -0.020 53.028 53.050 -0.005 0.000 0.701 216 N CB -0.786 37.682 38.487 -0.032 0.000 0.899 216 N HN 0.129 nan 8.380 nan 0.000 0.548 217 L N 0.940 122.189 121.223 0.043 0.000 2.331 217 L HA 0.550 4.890 4.340 0.000 0.000 0.275 217 L C 0.344 177.274 176.870 0.099 0.000 1.022 217 L CA -1.010 53.874 54.840 0.074 0.000 0.812 217 L CB 1.313 43.390 42.059 0.030 0.000 1.257 217 L HN 0.055 nan 8.230 nan 0.000 0.435 218 L N 2.588 123.872 121.223 0.101 0.000 2.313 218 L HA 0.486 4.826 4.340 0.000 0.000 0.282 218 L C 0.225 177.131 176.870 0.061 0.000 1.092 218 L CA 0.194 55.063 54.840 0.048 0.000 0.831 218 L CB 0.857 42.821 42.059 -0.159 0.000 1.159 218 L HN 0.719 nan 8.230 nan 0.000 0.442 219 A N 5.209 128.099 122.820 0.117 0.000 2.276 219 A HA 0.332 4.653 4.320 0.000 0.000 0.300 219 A C -1.263 176.412 177.584 0.152 0.000 1.235 219 A CA -0.312 51.792 52.037 0.113 0.000 0.867 219 A CB -0.055 19.074 19.000 0.215 0.000 1.137 219 A HN 0.619 nan 8.150 nan 0.000 0.527 220 Y N 3.363 123.641 120.300 -0.036 0.000 2.369 220 Y HA 0.580 5.130 4.550 0.000 0.000 0.337 220 Y C -1.435 174.465 175.900 -0.001 0.000 0.961 220 Y CA -1.826 56.314 58.100 0.067 0.000 1.186 220 Y CB 0.435 38.970 38.460 0.125 0.000 1.139 220 Y HN 0.543 nan 8.280 nan 0.000 0.494 221 F N 4.249 124.445 119.950 0.411 0.000 2.408 221 F HA 0.246 4.773 4.527 0.000 0.000 0.344 221 F C 0.204 176.155 175.800 0.251 0.000 1.112 221 F CA -0.606 57.525 58.000 0.218 0.000 1.096 221 F CB 0.987 40.009 39.000 0.037 0.000 1.129 221 F HN 0.379 nan 8.300 nan 0.000 0.486 222 D N 4.791 125.357 120.400 0.276 0.000 2.412 222 D HA 0.224 4.864 4.640 0.000 0.000 0.224 222 D C -0.890 175.488 176.300 0.130 0.000 1.093 222 D CA -0.229 53.853 54.000 0.138 0.000 0.850 222 D CB 0.801 41.580 40.800 -0.036 0.000 1.046 222 D HN 0.492 nan 8.370 nan 0.000 0.507 223 M N 3.837 123.492 119.600 0.092 0.000 2.480 223 M HA 0.434 4.915 4.480 0.000 0.000 0.320 223 M C 0.163 176.398 176.300 -0.108 0.000 1.141 223 M CA -0.455 54.864 55.300 0.031 0.000 1.102 223 M CB 0.987 33.589 32.600 0.004 0.000 1.249 223 M HN 0.450 nan 8.290 nan 0.000 0.446 224 A N 2.528 125.223 122.820 -0.208 0.000 2.169 224 A HA 0.133 4.454 4.320 0.000 0.000 0.210 224 A C 0.299 177.444 177.584 -0.730 0.000 1.168 224 A CA 0.598 52.308 52.037 -0.546 0.000 0.813 224 A CB 0.068 18.571 19.000 -0.829 0.000 0.861 224 A HN 0.801 nan 8.150 nan 0.000 0.481 225 Y N 0.049 120.362 120.300 0.022 0.000 2.713 225 Y HA 0.302 4.852 4.550 0.001 0.000 0.269 225 Y C 0.607 176.612 175.900 0.175 0.000 1.106 225 Y CA -0.774 57.395 58.100 0.115 0.000 1.174 225 Y CB -0.113 38.406 38.460 0.099 0.000 1.186 225 Y HN 0.352 nan 8.280 nan 0.000 0.555 226 Q N 1.265 121.163 119.800 0.162 0.000 2.242 226 Q HA 0.297 4.637 4.340 0.000 0.000 0.284 226 Q C 1.053 177.102 176.000 0.081 0.000 1.130 226 Q CA 1.375 57.243 55.803 0.108 0.000 0.940 226 Q CB 0.022 28.774 28.738 0.023 0.000 1.146 226 Q HN 0.822 nan 8.270 nan 0.000 0.388 227 G N 3.479 112.299 108.800 0.033 0.000 2.184 227 G HA2 -0.241 3.719 3.960 0.000 0.000 0.206 227 G HA3 -0.241 3.719 3.960 0.000 0.000 0.206 227 G C 0.024 174.813 174.900 -0.184 0.000 0.995 227 G CA -0.040 44.977 45.100 -0.137 0.000 0.651 227 G HN 0.645 nan 8.290 nan 0.000 0.511 228 F N 0.835 120.804 119.950 0.031 0.000 2.720 228 F HA 0.578 5.105 4.527 0.000 0.000 0.301 228 F C 2.349 178.160 175.800 0.017 0.000 1.103 228 F CA 1.157 59.174 58.000 0.027 0.000 1.291 228 F CB 0.488 39.542 39.000 0.089 0.000 1.086 228 F HN 0.278 nan 8.300 nan 0.000 0.592 229 A N -0.704 122.243 122.820 0.211 0.000 1.943 229 A HA -0.001 4.320 4.320 0.000 0.000 0.213 229 A C 2.052 179.692 177.584 0.093 0.000 1.181 229 A CA 1.625 53.755 52.037 0.154 0.000 0.653 229 A CB -0.529 18.575 19.000 0.174 0.000 0.833 229 A HN 0.266 nan 8.150 nan 0.000 0.451 230 S N -3.927 111.804 115.700 0.052 0.000 2.593 230 S HA 0.446 4.916 4.470 0.000 0.000 0.235 230 S C 1.267 175.846 174.600 -0.034 0.000 1.059 230 S CA 1.159 59.366 58.200 0.013 0.000 0.953 230 S CB 0.492 63.698 63.200 0.010 0.000 0.897 230 S HN 1.885 nan 8.310 nan 0.000 0.507 231 G N 1.162 109.916 108.800 -0.076 0.000 2.179 231 G HA2 -0.132 3.828 3.960 0.000 0.000 0.220 231 G HA3 -0.132 3.828 3.960 0.000 0.000 0.220 231 G C -0.469 174.330 174.900 -0.167 0.000 0.990 231 G CA 0.135 45.143 45.100 -0.153 0.000 0.646 231 G HN 0.661 nan 8.290 nan 0.000 0.517 232 D N 0.253 120.582 120.400 -0.120 0.000 2.629 232 D HA 0.466 5.107 4.640 0.000 0.000 0.250 232 D C 1.876 178.117 176.300 -0.098 0.000 1.126 232 D CA -0.224 53.707 54.000 -0.114 0.000 0.852 232 D CB 1.429 42.188 40.800 -0.069 0.000 1.335 232 D HN 0.359 nan 8.370 nan 0.000 0.518 233 I N 1.976 122.465 120.570 -0.134 0.000 2.202 233 I HA -0.127 4.044 4.170 0.000 0.000 0.242 233 I C 1.357 177.446 176.117 -0.045 0.000 1.091 233 I CA 0.841 62.081 61.300 -0.099 0.000 1.368 233 I CB -0.322 37.599 38.000 -0.132 0.000 1.058 233 I HN 0.169 nan 8.210 nan 0.000 0.410 234 N N 1.059 119.734 118.700 -0.040 0.000 2.142 234 N HA -0.190 4.550 4.740 0.000 0.000 0.186 234 N C 1.994 177.525 175.510 0.036 0.000 1.023 234 N CA 1.533 54.576 53.050 -0.012 0.000 0.852 234 N CB -0.275 38.206 38.487 -0.010 0.000 0.998 234 N HN 0.380 nan 8.380 nan 0.000 0.424 235 R N 1.209 121.727 120.500 0.030 0.000 2.081 235 R HA -0.101 4.239 4.340 0.000 0.000 0.235 235 R C 0.854 177.211 176.300 0.096 0.000 1.131 235 R CA 1.634 57.771 56.100 0.063 0.000 0.960 235 R CB -0.116 30.193 30.300 0.015 0.000 0.856 235 R HN 0.117 nan 8.270 nan 0.000 0.436 236 D N -0.054 120.383 120.400 0.063 0.000 2.312 236 D HA -0.022 4.618 4.640 0.000 0.000 0.211 236 D C 1.009 177.352 176.300 0.071 0.000 0.964 236 D CA 1.277 55.330 54.000 0.088 0.000 0.877 236 D CB 0.219 41.065 40.800 0.076 0.000 0.924 236 D HN 0.465 nan 8.370 nan 0.000 0.515 237 A N -0.805 122.034 122.820 0.031 0.000 2.345 237 A HA 0.066 4.387 4.320 0.000 0.000 0.225 237 A C 1.719 179.263 177.584 -0.068 0.000 1.243 237 A CA -0.391 51.614 52.037 -0.053 0.000 0.875 237 A CB -0.712 18.232 19.000 -0.094 0.000 0.929 237 A HN 0.253 nan 8.150 nan 0.000 0.502 238 W N 1.023 122.241 121.300 -0.137 0.000 2.315 238 W HA -0.326 4.334 4.660 0.001 0.000 0.323 238 W C 2.317 178.722 176.519 -0.190 0.000 1.233 238 W CA 3.082 60.352 57.345 -0.125 0.000 1.267 238 W CB -0.240 29.178 29.460 -0.071 0.000 1.160 238 W HN 0.366 nan 8.180 nan 0.000 0.474 239 A N 0.144 122.917 122.820 -0.079 0.000 1.865 239 A HA -0.260 4.060 4.320 0.000 0.000 0.217 239 A C 1.969 179.206 177.584 -0.578 0.000 1.191 239 A CA 2.137 53.861 52.037 -0.522 0.000 0.623 239 A CB -1.479 16.546 19.000 -1.625 0.000 0.826 239 A HN 0.551 nan 8.150 nan 0.000 0.444 240 L N 0.016 120.772 121.223 -0.778 0.000 2.013 240 L HA -0.229 4.111 4.340 0.000 0.000 0.212 240 L C 2.405 178.942 176.870 -0.557 0.000 1.073 240 L CA 2.486 56.703 54.840 -1.039 0.000 0.753 240 L CB -0.612 40.885 42.059 -0.936 0.000 0.890 240 L HN 0.392 nan 8.230 nan 0.000 0.432 241 R N -1.468 118.773 120.500 -0.432 0.000 2.092 241 R HA -0.173 4.168 4.340 0.000 0.000 0.231 241 R C 2.454 178.557 176.300 -0.328 0.000 1.119 241 R CA 1.254 57.151 56.100 -0.340 0.000 0.970 241 R CB -0.869 29.243 30.300 -0.312 0.000 0.864 241 R HN 0.619 nan 8.270 nan 0.000 0.440 242 H N 0.291 119.020 119.070 -0.568 0.000 2.387 242 H HA -0.107 4.450 4.556 0.000 0.000 0.299 242 H C 1.576 176.786 175.328 -0.196 0.000 1.090 242 H CA 1.452 57.166 56.048 -0.556 0.000 1.332 242 H CB 0.060 29.151 29.762 -1.120 0.000 1.386 242 H HN 0.089 nan 8.280 nan 0.000 0.516 243 F N 0.851 120.635 119.950 -0.276 0.000 2.134 243 F HA -0.115 4.412 4.527 0.001 0.000 0.299 243 F C 2.781 178.474 175.800 -0.178 0.000 1.097 243 F CA 0.855 58.770 58.000 -0.142 0.000 1.264 243 F CB -0.635 38.390 39.000 0.042 0.000 1.001 243 F HN 0.116 nan 8.300 nan 0.000 0.479 244 I N 0.122 120.678 120.570 -0.022 0.000 2.315 244 I HA -0.251 3.919 4.170 0.000 0.000 0.248 244 I C 2.312 178.360 176.117 -0.115 0.000 1.117 244 I CA 1.656 62.916 61.300 -0.067 0.000 1.404 244 I CB -0.552 37.390 38.000 -0.097 0.000 1.071 244 I HN 0.194 nan 8.210 nan 0.000 0.419 245 E N 0.424 120.511 120.200 -0.187 0.000 2.511 245 E HA -0.151 4.199 4.350 0.000 0.000 0.196 245 E C 1.624 178.093 176.600 -0.220 0.000 1.066 245 E CA 0.394 56.681 56.400 -0.188 0.000 0.871 245 E CB 0.031 29.621 29.700 -0.184 0.000 0.863 245 E HN 0.452 nan 8.360 nan 0.000 0.520 246 Q N 0.115 119.750 119.800 -0.275 0.000 2.392 246 Q HA 0.116 4.457 4.340 0.000 0.000 0.203 246 Q C 0.952 176.865 176.000 -0.145 0.000 0.917 246 Q CA 0.842 56.489 55.803 -0.260 0.000 0.939 246 Q CB 1.337 29.849 28.738 -0.376 0.000 1.063 246 Q HN 0.548 nan 8.270 nan 0.000 0.516 247 G N 1.327 110.064 108.800 -0.105 0.000 2.134 247 G HA2 -0.213 3.747 3.960 0.000 0.000 0.209 247 G HA3 -0.213 3.747 3.960 0.000 0.000 0.209 247 G C 0.019 174.907 174.900 -0.020 0.000 0.993 247 G CA -0.230 44.837 45.100 -0.055 0.000 0.669 247 G HN 0.275 nan 8.290 nan 0.000 0.519 248 I N 1.567 122.139 120.570 0.002 0.000 2.304 248 I HA 0.303 4.474 4.170 0.000 0.000 0.291 248 I C -0.715 175.454 176.117 0.087 0.000 1.018 248 I CA -0.775 60.570 61.300 0.074 0.000 1.260 248 I CB 1.130 39.224 38.000 0.155 0.000 1.390 248 I HN -0.119 nan 8.210 nan 0.000 0.475 249 D N 7.117 127.562 120.400 0.076 0.000 2.411 249 D HA 0.251 4.892 4.640 0.000 0.000 0.225 249 D C 0.113 176.463 176.300 0.083 0.000 1.156 249 D CA -0.014 54.023 54.000 0.062 0.000 0.874 249 D CB 1.240 42.074 40.800 0.056 0.000 1.034 249 D HN 0.287 nan 8.370 nan 0.000 0.502 250 V N 0.108 120.070 119.914 0.079 0.000 3.234 250 V HA 0.723 4.844 4.120 0.000 0.000 0.317 250 V C 0.360 176.451 176.094 -0.005 0.000 1.081 250 V CA -0.878 61.487 62.300 0.108 0.000 1.037 250 V CB 1.589 33.545 31.823 0.221 0.000 1.148 250 V HN 0.227 nan 8.190 nan 0.000 0.453 251 V N 0.640 120.522 119.914 -0.052 0.000 2.769 251 V HA 0.905 5.025 4.120 0.000 0.000 0.312 251 V C -0.514 175.463 176.094 -0.196 0.000 1.058 251 V CA -0.634 61.490 62.300 -0.293 0.000 0.952 251 V CB 1.221 32.791 31.823 -0.421 0.000 1.019 251 V HN 1.395 nan 8.190 nan 0.000 0.445 252 L N 2.467 123.521 121.223 -0.283 0.000 2.466 252 L HA 0.902 5.243 4.340 0.000 0.000 0.258 252 L C -0.515 176.447 176.870 0.154 0.000 0.973 252 L CA -0.062 54.803 54.840 0.042 0.000 0.826 252 L CB 2.181 44.213 42.059 -0.045 0.000 1.372 252 L HN 1.101 nan 8.230 nan 0.000 0.409 253 S N 2.766 118.681 115.700 0.359 0.000 2.500 253 S HA 0.795 5.265 4.470 0.000 0.000 0.301 253 S C -1.125 173.565 174.600 0.151 0.000 1.092 253 S CA -0.463 57.946 58.200 0.349 0.000 1.030 253 S CB 1.413 64.886 63.200 0.456 0.000 1.031 253 S HN 0.791 nan 8.310 nan 0.000 0.483 254 Q N 1.732 121.586 119.800 0.091 0.000 2.394 254 Q HA 0.638 4.979 4.340 0.000 0.000 0.273 254 Q C -1.237 174.730 176.000 -0.054 0.000 1.089 254 Q CA -0.790 54.983 55.803 -0.051 0.000 0.812 254 Q CB 2.240 30.885 28.738 -0.154 0.000 1.353 254 Q HN 0.645 nan 8.270 nan 0.000 0.438 255 S N 0.861 116.439 115.700 -0.203 0.000 2.521 255 S HA 0.483 4.953 4.470 0.000 0.000 0.295 255 S C -1.187 173.205 174.600 -0.347 0.000 1.098 255 S CA -0.334 57.758 58.200 -0.179 0.000 0.999 255 S CB 0.608 63.692 63.200 -0.194 0.000 1.034 255 S HN 0.666 nan 8.310 nan 0.000 0.483 256 Y N 2.757 123.030 120.300 -0.046 0.000 2.584 256 Y HA 0.395 4.945 4.550 0.001 0.000 0.254 256 Y C 1.879 177.693 175.900 -0.144 0.000 1.177 256 Y CA 0.182 58.252 58.100 -0.051 0.000 1.216 256 Y CB 0.066 38.513 38.460 -0.022 0.000 1.172 256 Y HN 0.830 nan 8.280 nan 0.000 0.529 257 A N 0.322 123.066 122.820 -0.126 0.000 1.898 257 A HA -0.165 4.156 4.320 0.000 0.000 0.216 257 A C 1.910 179.057 177.584 -0.729 0.000 1.181 257 A CA 1.815 53.635 52.037 -0.360 0.000 0.620 257 A CB -0.082 18.751 19.000 -0.278 0.000 0.819 257 A HN 0.316 nan 8.150 nan 0.000 0.442 258 K N 0.314 120.462 120.400 -0.421 0.000 2.108 258 K HA -0.030 4.290 4.320 0.000 0.000 0.204 258 K C 1.780 178.504 176.600 0.207 0.000 1.036 258 K CA 1.042 57.190 56.287 -0.232 0.000 0.965 258 K CB -0.390 32.015 32.500 -0.158 0.000 0.804 258 K HN 0.566 nan 8.250 nan 0.000 0.454 259 N N 1.132 120.037 118.700 0.342 0.000 2.192 259 N HA -0.193 4.547 4.740 0.000 0.000 0.188 259 N C 1.260 177.027 175.510 0.427 0.000 1.013 259 N CA 1.681 55.000 53.050 0.448 0.000 0.863 259 N CB -0.233 38.477 38.487 0.373 0.000 0.990 259 N HN 0.214 nan 8.380 nan 0.000 0.430 260 M N -1.307 118.461 119.600 0.279 0.000 2.356 260 M HA 0.284 4.764 4.480 0.000 0.000 0.262 260 M C 0.642 176.983 176.300 0.069 0.000 1.097 260 M CA 0.224 55.639 55.300 0.192 0.000 0.991 260 M CB 0.623 33.230 32.600 0.011 0.000 1.450 260 M HN 0.296 nan 8.290 nan 0.000 0.495 261 G N 1.800 110.605 108.800 0.009 0.000 2.321 261 G HA2 -0.250 3.710 3.960 0.000 0.000 0.287 261 G HA3 -0.250 3.710 3.960 0.000 0.000 0.287 261 G C 0.300 175.216 174.900 0.028 0.000 1.018 261 G CA 0.064 45.180 45.100 0.026 0.000 0.855 261 G HN 0.524 nan 8.290 nan 0.000 0.507 262 L N -0.458 120.691 121.223 -0.123 0.000 2.783 262 L HA 0.216 4.556 4.340 0.000 0.000 0.236 262 L C 2.208 179.070 176.870 -0.014 0.000 1.225 262 L CA -0.719 54.097 54.840 -0.040 0.000 1.026 262 L CB -0.541 41.480 42.059 -0.064 0.000 1.314 262 L HN 0.336 nan 8.230 nan 0.000 0.489 263 Y N 1.143 121.469 120.300 0.043 0.000 1.931 263 Y HA -0.369 4.181 4.550 0.000 0.000 0.240 263 Y C 2.481 178.391 175.900 0.017 0.000 1.189 263 Y CA 2.047 60.168 58.100 0.035 0.000 1.059 263 Y CB -1.202 37.286 38.460 0.046 0.000 0.880 263 Y HN 0.298 nan 8.280 nan 0.000 0.507 264 G N -0.968 107.948 108.800 0.193 0.000 2.744 264 G HA2 -0.076 3.884 3.960 0.000 0.000 0.211 264 G HA3 -0.076 3.884 3.960 0.000 0.000 0.211 264 G C 1.331 176.252 174.900 0.035 0.000 1.143 264 G CA 0.431 45.586 45.100 0.092 0.000 0.788 264 G HN 0.350 nan 8.290 nan 0.000 0.534 265 E N 0.764 120.976 120.200 0.020 0.000 2.216 265 E HA -0.038 4.313 4.350 0.000 0.000 0.192 265 E C 0.447 177.013 176.600 -0.056 0.000 0.988 265 E CA 0.172 56.553 56.400 -0.030 0.000 0.834 265 E CB 0.062 29.730 29.700 -0.054 0.000 0.772 265 E HN 0.270 nan 8.360 nan 0.000 0.479 266 R N -0.718 119.760 120.500 -0.037 0.000 3.055 266 R HA -0.134 4.206 4.340 0.000 0.000 0.265 266 R C -0.521 175.731 176.300 -0.080 0.000 0.947 266 R CA 0.778 56.849 56.100 -0.048 0.000 0.652 266 R CB -3.032 27.233 30.300 -0.057 0.000 1.367 266 R HN 0.141 nan 8.270 nan 0.000 0.441 267 A N 0.215 123.001 122.820 -0.057 0.000 2.330 267 A HA 0.917 5.237 4.320 0.000 0.000 0.327 267 A C 0.649 178.338 177.584 0.175 0.000 1.155 267 A CA 0.277 52.260 52.037 -0.089 0.000 0.803 267 A CB 2.048 20.898 19.000 -0.249 0.000 1.208 267 A HN 0.926 nan 8.150 nan 0.000 0.477 268 G N -0.679 108.302 108.800 0.302 0.000 2.488 268 G HA2 0.816 4.776 3.960 0.000 0.000 0.301 268 G HA3 0.816 4.776 3.960 0.000 0.000 0.301 268 G C -1.111 174.089 174.900 0.501 0.000 1.339 268 G CA 0.240 45.605 45.100 0.442 0.000 0.803 268 G HN 2.042 nan 8.290 nan 0.000 0.482 269 A N -1.066 121.962 122.820 0.347 0.000 2.604 269 A HA 0.770 5.090 4.320 0.000 0.000 0.295 269 A C -2.064 175.685 177.584 0.275 0.000 1.067 269 A CA -0.536 51.679 52.037 0.296 0.000 0.683 269 A CB 1.605 20.711 19.000 0.177 0.000 1.281 269 A HN 1.950 nan 8.150 nan 0.000 0.407 270 F N 1.369 121.377 119.950 0.096 0.000 2.507 270 F HA 0.756 5.283 4.527 0.000 0.000 0.325 270 F C -0.271 175.538 175.800 0.016 0.000 1.116 270 F CA 0.059 58.096 58.000 0.061 0.000 0.930 270 F CB 2.195 41.232 39.000 0.062 0.000 1.146 270 F HN 0.520 nan 8.300 nan 0.000 0.447 271 T N 5.372 119.553 114.554 -0.622 0.000 2.887 271 T HA 0.673 5.023 4.350 0.000 0.000 0.288 271 T C -1.244 172.991 174.700 -0.774 0.000 1.021 271 T CA -0.629 61.156 62.100 -0.526 0.000 1.000 271 T CB 1.892 70.611 68.868 -0.248 0.000 1.034 271 T HN 0.392 nan 8.240 nan 0.000 0.467 272 V N 3.772 123.417 119.914 -0.448 0.000 2.531 272 V HA 0.466 4.587 4.120 0.000 0.000 0.301 272 V C -0.550 175.483 176.094 -0.101 0.000 1.034 272 V CA -0.965 61.151 62.300 -0.307 0.000 0.865 272 V CB 1.744 33.416 31.823 -0.252 0.000 0.995 272 V HN 0.739 nan 8.190 nan 0.000 0.424 273 I N 3.852 124.389 120.570 -0.054 0.000 2.297 273 I HA 0.381 4.552 4.170 0.000 0.000 0.291 273 I C 0.277 176.409 176.117 0.024 0.000 1.033 273 I CA 0.198 61.502 61.300 0.008 0.000 1.253 273 I CB 0.842 38.843 38.000 0.001 0.000 1.396 273 I HN 0.627 nan 8.210 nan 0.000 0.476 274 C N 5.400 124.716 119.300 0.027 0.000 2.484 274 C HA 0.412 4.873 4.460 0.000 0.000 0.409 274 C C 2.229 177.233 174.990 0.023 0.000 1.434 274 C CA -0.667 58.368 59.018 0.029 0.000 1.913 274 C CB 1.771 29.516 27.740 0.008 0.000 2.028 274 C HN 0.838 nan 8.230 nan 0.000 0.516 275 R N 0.088 120.601 120.500 0.022 0.000 2.062 275 R HA 0.011 4.352 4.340 0.000 0.000 0.229 275 R C -0.460 175.840 176.300 0.000 0.000 1.128 275 R CA 1.521 57.630 56.100 0.014 0.000 0.960 275 R CB -0.029 30.282 30.300 0.019 0.000 0.855 275 R HN 0.832 nan 8.270 nan 0.000 0.432 276 D N -2.715 117.679 120.400 -0.010 0.000 2.714 276 D HA 0.320 4.960 4.640 0.000 0.000 0.278 276 D C -0.224 176.048 176.300 -0.047 0.000 1.102 276 D CA -0.133 53.852 54.000 -0.025 0.000 1.108 276 D CB 1.167 41.952 40.800 -0.026 0.000 1.444 276 D HN 0.034 nan 8.370 nan 0.000 0.568 277 A N -0.192 122.589 122.820 -0.065 0.000 2.021 277 A HA -0.041 4.279 4.320 0.000 0.000 0.216 277 A C 1.752 179.285 177.584 -0.084 0.000 1.163 277 A CA 1.443 53.420 52.037 -0.099 0.000 0.676 277 A CB -0.487 18.444 19.000 -0.115 0.000 0.818 277 A HN 0.532 nan 8.150 nan 0.000 0.453 278 E N 0.850 121.015 120.200 -0.058 0.000 2.106 278 E HA -0.205 4.145 4.350 0.000 0.000 0.192 278 E C 1.755 178.330 176.600 -0.042 0.000 0.984 278 E CA 1.798 58.170 56.400 -0.047 0.000 0.806 278 E CB -0.330 29.350 29.700 -0.034 0.000 0.750 278 E HN 0.670 nan 8.360 nan 0.000 0.458 279 E N -0.389 119.791 120.200 -0.034 0.000 2.072 279 E HA -0.139 4.211 4.350 0.000 0.000 0.191 279 E C 1.951 178.528 176.600 -0.039 0.000 0.985 279 E CA 1.057 57.444 56.400 -0.023 0.000 0.801 279 E CB -0.301 29.396 29.700 -0.004 0.000 0.750 279 E HN 0.378 nan 8.360 nan 0.000 0.452 280 A N 1.405 124.187 122.820 -0.063 0.000 1.940 280 A HA -0.242 4.078 4.320 0.000 0.000 0.219 280 A C 2.005 179.528 177.584 -0.100 0.000 1.176 280 A CA 1.678 53.656 52.037 -0.097 0.000 0.631 280 A CB -0.392 18.515 19.000 -0.156 0.000 0.814 280 A HN 0.141 nan 8.150 nan 0.000 0.446 281 K N -0.577 119.770 120.400 -0.088 0.000 2.026 281 K HA -0.145 4.175 4.320 0.000 0.000 0.208 281 K C 2.294 178.859 176.600 -0.059 0.000 1.048 281 K CA 1.540 57.781 56.287 -0.077 0.000 0.929 281 K CB -0.247 32.213 32.500 -0.066 0.000 0.713 281 K HN 0.474 nan 8.250 nan 0.000 0.439 282 R N 0.669 121.140 120.500 -0.049 0.000 2.073 282 R HA -0.096 4.244 4.340 0.000 0.000 0.234 282 R C 2.398 178.664 176.300 -0.056 0.000 1.134 282 R CA 1.297 57.372 56.100 -0.043 0.000 0.952 282 R CB -0.702 29.577 30.300 -0.035 0.000 0.850 282 R HN -0.016 nan 8.270 nan 0.000 0.433 283 V N 1.632 121.512 119.914 -0.057 0.000 2.332 283 V HA -0.295 3.826 4.120 0.000 0.000 0.248 283 V C 2.390 178.423 176.094 -0.101 0.000 1.055 283 V CA 2.237 64.497 62.300 -0.066 0.000 1.038 283 V CB -0.614 31.175 31.823 -0.057 0.000 0.651 283 V HN 0.378 nan 8.190 nan 0.000 0.450 284 E N 1.640 121.786 120.200 -0.091 0.000 2.033 284 E HA -0.285 4.065 4.350 0.000 0.000 0.199 284 E C 2.341 178.915 176.600 -0.044 0.000 1.011 284 E CA 2.404 58.758 56.400 -0.075 0.000 0.815 284 E CB -0.641 29.013 29.700 -0.076 0.000 0.755 284 E HN 0.656 nan 8.360 nan 0.000 0.451 285 S N -0.152 115.528 115.700 -0.034 0.000 2.381 285 S HA -0.319 4.151 4.470 0.000 0.000 0.230 285 S C 2.002 176.612 174.600 0.016 0.000 1.052 285 S CA 1.685 59.878 58.200 -0.012 0.000 1.068 285 S CB -0.615 62.578 63.200 -0.011 0.000 0.918 285 S HN 0.387 nan 8.310 nan 0.000 0.448 286 Q N 0.690 120.502 119.800 0.020 0.000 2.187 286 Q HA 0.220 4.561 4.340 0.000 0.000 0.199 286 Q C 2.397 178.501 176.000 0.173 0.000 0.957 286 Q CA 0.781 56.647 55.803 0.105 0.000 0.857 286 Q CB -0.444 28.294 28.738 -0.000 0.000 0.929 286 Q HN 0.593 nan 8.270 nan 0.000 0.453 287 L N 0.518 121.784 121.223 0.071 0.000 2.141 287 L HA -0.148 4.192 4.340 0.000 0.000 0.209 287 L C 2.420 179.311 176.870 0.035 0.000 1.094 287 L CA 0.981 55.847 54.840 0.042 0.000 0.763 287 L CB -0.169 41.841 42.059 -0.081 0.000 0.908 287 L HN 0.155 nan 8.230 nan 0.000 0.437 288 K N 0.188 120.598 120.400 0.016 0.000 2.026 288 K HA -0.159 4.161 4.320 0.000 0.000 0.208 288 K C 2.016 178.607 176.600 -0.015 0.000 1.048 288 K CA 1.350 57.632 56.287 -0.008 0.000 0.929 288 K CB -0.173 32.321 32.500 -0.009 0.000 0.713 288 K HN 0.260 nan 8.250 nan 0.000 0.439 289 I N 1.065 121.650 120.570 0.025 0.000 2.567 289 I HA -0.252 3.918 4.170 0.000 0.000 0.257 289 I C 2.097 178.234 176.117 0.032 0.000 1.184 289 I CA 0.791 62.111 61.300 0.033 0.000 1.451 289 I CB 0.051 38.096 38.000 0.075 0.000 1.089 289 I HN 0.162 nan 8.210 nan 0.000 0.441 290 L N -0.245 121.010 121.223 0.053 0.000 2.168 290 L HA -0.055 4.285 4.340 0.000 0.000 0.203 290 L C 2.287 179.120 176.870 -0.062 0.000 1.078 290 L CA 0.917 55.782 54.840 0.042 0.000 0.780 290 L CB 0.029 42.160 42.059 0.120 0.000 0.939 290 L HN 0.123 nan 8.230 nan 0.000 0.451 291 I N -0.684 119.815 120.570 -0.118 0.000 2.353 291 I HA -0.255 3.915 4.170 0.000 0.000 0.248 291 I C 2.627 178.510 176.117 -0.389 0.000 1.119 291 I CA 0.555 61.665 61.300 -0.317 0.000 1.417 291 I CB -0.207 37.623 38.000 -0.283 0.000 1.078 291 I HN 0.216 nan 8.210 nan 0.000 0.421 292 R N 2.247 122.614 120.500 -0.221 0.000 2.112 292 R HA -0.175 4.166 4.340 0.000 0.000 0.242 292 R C -0.979 175.219 176.300 -0.169 0.000 1.137 292 R CA 2.090 58.080 56.100 -0.183 0.000 0.944 292 R CB -1.850 28.385 30.300 -0.109 0.000 0.857 292 R HN 0.210 nan 8.270 nan 0.000 0.435 293 P HA 0.104 nan 4.420 nan 0.000 0.257 293 P C 0.677 177.923 177.300 -0.091 0.000 1.325 293 P CA 0.746 63.793 63.100 -0.088 0.000 0.850 293 P CB 0.165 31.833 31.700 -0.054 0.000 1.324 294 M N -0.957 118.543 119.600 -0.167 0.000 2.544 294 M HA 0.062 4.542 4.480 0.000 0.000 0.251 294 M C 0.763 177.038 176.300 -0.041 0.000 1.189 294 M CA 1.412 56.632 55.300 -0.132 0.000 1.218 294 M CB 0.425 32.904 32.600 -0.202 0.000 1.259 294 M HN -0.043 nan 8.290 nan 0.000 0.495 295 Y N -3.788 116.500 120.300 -0.020 0.000 2.858 295 Y HA 0.499 5.049 4.550 0.000 0.000 0.270 295 Y C 0.878 176.752 175.900 -0.043 0.000 1.063 295 Y CA 0.202 58.288 58.100 -0.024 0.000 1.263 295 Y CB -0.270 38.181 38.460 -0.015 0.000 1.378 295 Y HN 0.300 nan 8.280 nan 0.000 0.578 296 S N 1.388 116.952 115.700 -0.226 0.000 1.694 296 S HA -0.347 4.124 4.470 0.000 0.000 0.236 296 S C 0.034 174.541 174.600 -0.156 0.000 0.821 296 S CA 2.282 60.370 58.200 -0.186 0.000 1.530 296 S CB -1.875 61.227 63.200 -0.164 0.000 1.703 296 S HN 1.081 nan 8.310 nan 0.000 0.517 297 N N 1.274 119.985 118.700 0.018 0.000 2.591 297 N HA 0.763 5.503 4.740 0.000 0.000 0.263 297 N C -3.366 172.329 175.510 0.308 0.000 1.308 297 N CA -1.421 51.691 53.050 0.104 0.000 0.837 297 N CB 1.792 40.260 38.487 -0.030 0.000 1.548 297 N HN 0.303 nan 8.380 nan 0.000 0.493 298 P HA 0.434 nan 4.420 nan 0.000 0.281 298 P C -2.677 174.629 177.300 0.009 0.000 1.264 298 P CA -1.442 61.720 63.100 0.103 0.000 0.824 298 P CB -0.147 31.605 31.700 0.087 0.000 1.092 299 P HA 0.081 nan 4.420 nan 0.000 0.268 299 P C 0.912 178.156 177.300 -0.094 0.000 1.204 299 P CA 0.142 63.199 63.100 -0.072 0.000 0.768 299 P CB 0.308 31.946 31.700 -0.104 0.000 0.842 300 M N 1.661 121.218 119.600 -0.072 0.000 2.486 300 M HA -0.034 4.447 4.480 0.000 0.000 0.264 300 M C 1.559 177.779 176.300 -0.133 0.000 1.125 300 M CA 1.024 56.267 55.300 -0.096 0.000 1.144 300 M CB -0.561 32.011 32.600 -0.048 0.000 1.353 300 M HN 0.173 nan 8.290 nan 0.000 0.466 301 N N 1.373 120.005 118.700 -0.114 0.000 2.036 301 N HA -0.146 4.594 4.740 0.000 0.000 0.195 301 N C 1.879 177.290 175.510 -0.165 0.000 1.037 301 N CA 2.103 55.084 53.050 -0.116 0.000 0.855 301 N CB -0.198 38.240 38.487 -0.082 0.000 1.033 301 N HN 0.554 nan 8.380 nan 0.000 0.423 302 G N 0.041 108.721 108.800 -0.200 0.000 2.422 302 G HA2 -0.091 3.870 3.960 0.000 0.000 0.218 302 G HA3 -0.091 3.870 3.960 0.000 0.000 0.218 302 G C 1.536 176.186 174.900 -0.416 0.000 1.140 302 G CA 0.865 45.812 45.100 -0.255 0.000 0.775 302 G HN 0.468 nan 8.290 nan 0.000 0.545 303 A N 0.737 123.242 122.820 -0.525 0.000 1.929 303 A HA 0.091 4.412 4.320 0.000 0.000 0.216 303 A C 2.451 179.790 177.584 -0.409 0.000 1.176 303 A CA 1.136 52.691 52.037 -0.805 0.000 0.628 303 A CB -0.266 18.247 19.000 -0.811 0.000 0.816 303 A HN 0.275 nan 8.150 nan 0.000 0.444 304 R N -0.312 120.036 120.500 -0.253 0.000 2.073 304 R HA -0.056 4.284 4.340 0.000 0.000 0.234 304 R C 2.042 178.255 176.300 -0.145 0.000 1.134 304 R CA 1.571 57.581 56.100 -0.149 0.000 0.952 304 R CB -0.610 29.624 30.300 -0.109 0.000 0.850 304 R HN 0.583 nan 8.270 nan 0.000 0.433 305 I N 0.770 121.236 120.570 -0.174 0.000 2.142 305 I HA -0.267 3.903 4.170 0.000 0.000 0.240 305 I C 2.731 178.725 176.117 -0.205 0.000 1.078 305 I CA 1.406 62.606 61.300 -0.167 0.000 1.343 305 I CB -0.638 37.265 38.000 -0.163 0.000 1.046 305 I HN 0.143 nan 8.210 nan 0.000 0.405 306 A N 0.227 122.882 122.820 -0.274 0.000 1.883 306 A HA -0.284 4.036 4.320 0.000 0.000 0.217 306 A C 2.524 179.988 177.584 -0.201 0.000 1.186 306 A CA 2.450 54.288 52.037 -0.331 0.000 0.624 306 A CB -1.016 17.702 19.000 -0.470 0.000 0.822 306 A HN 0.449 nan 8.150 nan 0.000 0.444 307 S N -0.794 114.869 115.700 -0.063 0.000 2.359 307 S HA -0.192 4.279 4.470 0.000 0.000 0.223 307 S C 1.939 176.504 174.600 -0.058 0.000 1.039 307 S CA 1.796 59.993 58.200 -0.004 0.000 1.042 307 S CB -0.481 62.755 63.200 0.059 0.000 0.915 307 S HN 0.315 nan 8.310 nan 0.000 0.439 308 L N 1.634 122.813 121.223 -0.073 0.000 1.990 308 L HA -0.036 4.304 4.340 0.000 0.000 0.213 308 L C 2.338 179.160 176.870 -0.081 0.000 1.072 308 L CA 1.717 56.517 54.840 -0.066 0.000 0.755 308 L CB -1.202 40.814 42.059 -0.071 0.000 0.889 308 L HN 0.462 nan 8.230 nan 0.000 0.432 309 I N -1.285 119.204 120.570 -0.135 0.000 2.099 309 I HA -0.371 3.800 4.170 0.000 0.000 0.239 309 I C 2.422 178.465 176.117 -0.124 0.000 1.066 309 I CA 1.309 62.515 61.300 -0.157 0.000 1.324 309 I CB -0.365 37.457 38.000 -0.297 0.000 1.037 309 I HN 0.213 nan 8.210 nan 0.000 0.401 310 L N 0.433 121.550 121.223 -0.177 0.000 2.079 310 L HA -0.228 4.112 4.340 0.000 0.000 0.210 310 L C 1.898 178.747 176.870 -0.036 0.000 1.081 310 L CA 1.386 56.163 54.840 -0.106 0.000 0.752 310 L CB -0.690 41.287 42.059 -0.138 0.000 0.896 310 L HN 0.399 nan 8.230 nan 0.000 0.433 311 N N -0.972 117.706 118.700 -0.037 0.000 2.412 311 N HA 0.001 4.741 4.740 0.000 0.000 0.184 311 N C 0.048 175.556 175.510 -0.002 0.000 1.101 311 N CA 0.424 53.467 53.050 -0.011 0.000 0.881 311 N CB 0.427 38.911 38.487 -0.005 0.000 0.969 311 N HN 0.211 nan 8.380 nan 0.000 0.459 312 T N 2.128 116.679 114.554 -0.005 0.000 2.874 312 T HA 0.221 4.571 4.350 0.000 0.000 0.321 312 T C -1.754 172.957 174.700 0.018 0.000 1.075 312 T CA -1.497 60.605 62.100 0.003 0.000 0.966 312 T CB 2.266 71.131 68.868 -0.005 0.000 1.001 312 T HN -0.098 nan 8.240 nan 0.000 0.476 313 P HA -0.260 nan 4.420 nan 0.000 0.225 313 P C 1.229 178.551 177.300 0.036 0.000 1.154 313 P CA 1.545 64.662 63.100 0.028 0.000 0.933 313 P CB 0.292 32.004 31.700 0.020 0.000 0.790 314 E N -1.397 118.821 120.200 0.030 0.000 2.158 314 E HA -0.032 4.318 4.350 0.000 0.000 0.191 314 E C 2.116 178.745 176.600 0.047 0.000 0.982 314 E CA 0.644 57.064 56.400 0.033 0.000 0.823 314 E CB -0.910 28.803 29.700 0.023 0.000 0.766 314 E HN 0.241 nan 8.360 nan 0.000 0.468 315 L N 0.255 121.504 121.223 0.044 0.000 2.072 315 L HA -0.027 4.313 4.340 0.000 0.000 0.205 315 L C 2.627 179.565 176.870 0.112 0.000 1.079 315 L CA 0.950 55.823 54.840 0.054 0.000 0.752 315 L CB -0.240 41.828 42.059 0.014 0.000 0.906 315 L HN 0.081 nan 8.230 nan 0.000 0.436 316 R N 1.425 121.992 120.500 0.112 0.000 2.091 316 R HA -0.227 4.113 4.340 0.000 0.000 0.238 316 R C 2.301 178.738 176.300 0.229 0.000 1.136 316 R CA 2.097 58.322 56.100 0.208 0.000 0.959 316 R CB -0.036 30.356 30.300 0.153 0.000 0.856 316 R HN 0.387 nan 8.270 nan 0.000 0.437 317 K N 0.188 120.660 120.400 0.119 0.000 2.097 317 K HA -0.161 4.159 4.320 0.000 0.000 0.205 317 K C 1.938 178.574 176.600 0.060 0.000 1.050 317 K CA 1.679 58.005 56.287 0.066 0.000 0.938 317 K CB -0.256 32.263 32.500 0.033 0.000 0.718 317 K HN 0.319 nan 8.250 nan 0.000 0.442 318 E N 0.579 120.833 120.200 0.091 0.000 2.051 318 E HA -0.233 4.117 4.350 0.000 0.000 0.192 318 E C 1.821 178.494 176.600 0.122 0.000 0.991 318 E CA 1.207 57.659 56.400 0.086 0.000 0.799 318 E CB -0.335 29.416 29.700 0.086 0.000 0.748 318 E HN 0.513 nan 8.360 nan 0.000 0.449 319 W N 1.487 122.778 121.300 -0.016 0.000 2.318 319 W HA -0.210 4.450 4.660 0.001 0.000 0.313 319 W C 1.717 178.216 176.519 -0.035 0.000 1.221 319 W CA 1.972 59.304 57.345 -0.021 0.000 1.266 319 W CB -0.583 28.867 29.460 -0.016 0.000 1.150 319 W HN 0.153 nan 8.180 nan 0.000 0.496 320 L N -0.094 120.990 121.223 -0.233 0.000 2.131 320 L HA -0.225 4.116 4.340 0.000 0.000 0.210 320 L C 2.226 178.915 176.870 -0.301 0.000 1.092 320 L CA 1.087 55.658 54.840 -0.449 0.000 0.759 320 L CB -1.155 40.725 42.059 -0.298 0.000 0.903 320 L HN -0.140 nan 8.230 nan 0.000 0.435 321 V N -0.543 119.279 119.914 -0.155 0.000 2.548 321 V HA -0.200 3.920 4.120 0.000 0.000 0.249 321 V C 2.344 178.368 176.094 -0.116 0.000 1.055 321 V CA 1.427 63.660 62.300 -0.111 0.000 1.065 321 V CB -0.361 31.434 31.823 -0.047 0.000 0.681 321 V HN 0.426 nan 8.190 nan 0.000 0.462 322 E N 0.047 120.188 120.200 -0.098 0.000 2.077 322 E HA -0.165 4.185 4.350 0.000 0.000 0.193 322 E C 2.268 178.768 176.600 -0.166 0.000 0.989 322 E CA 1.465 57.839 56.400 -0.043 0.000 0.800 322 E CB -0.104 29.648 29.700 0.087 0.000 0.746 322 E HN 0.459 nan 8.360 nan 0.000 0.452 323 V N 1.074 120.774 119.914 -0.356 0.000 2.427 323 V HA -0.229 3.891 4.120 0.000 0.000 0.248 323 V C 2.139 177.968 176.094 -0.441 0.000 1.051 323 V CA 1.586 63.580 62.300 -0.511 0.000 1.048 323 V CB -0.305 31.084 31.823 -0.723 0.000 0.666 323 V HN 0.094 nan 8.190 nan 0.000 0.456 324 K N 0.825 121.032 120.400 -0.321 0.000 2.026 324 K HA -0.080 4.240 4.320 0.000 0.000 0.208 324 K C 2.179 178.676 176.600 -0.172 0.000 1.048 324 K CA 1.513 57.664 56.287 -0.226 0.000 0.929 324 K CB -1.073 31.327 32.500 -0.166 0.000 0.713 324 K HN 0.469 nan 8.250 nan 0.000 0.439 325 G N 0.330 109.043 108.800 -0.144 0.000 2.442 325 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 325 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 325 G C 1.441 176.290 174.900 -0.085 0.000 1.141 325 G CA 1.121 46.167 45.100 -0.090 0.000 0.763 325 G HN 0.198 nan 8.290 nan 0.000 0.554 326 M N 0.632 120.127 119.600 -0.175 0.000 2.132 326 M HA 0.063 4.543 4.480 0.000 0.000 0.263 326 M C 3.072 179.356 176.300 -0.027 0.000 1.065 326 M CA 1.274 56.452 55.300 -0.203 0.000 1.122 326 M CB -0.248 31.984 32.600 -0.613 0.000 1.365 326 M HN 0.305 nan 8.290 nan 0.000 0.411 327 A N 0.424 123.150 122.820 -0.157 0.000 1.898 327 A HA -0.176 4.145 4.320 0.000 0.000 0.216 327 A C 1.764 179.356 177.584 0.014 0.000 1.181 327 A CA 1.864 53.868 52.037 -0.056 0.000 0.620 327 A CB -0.664 18.234 19.000 -0.170 0.000 0.819 327 A HN 0.349 nan 8.150 nan 0.000 0.442 328 D N -0.714 119.674 120.400 -0.020 0.000 2.097 328 D HA -0.151 4.490 4.640 0.000 0.000 0.195 328 D C 2.111 178.426 176.300 0.025 0.000 0.989 328 D CA 1.166 55.163 54.000 -0.004 0.000 0.827 328 D CB -0.323 40.462 40.800 -0.025 0.000 0.966 328 D HN 0.432 nan 8.370 nan 0.000 0.456 329 R N 0.355 120.884 120.500 0.049 0.000 2.091 329 R HA -0.098 4.243 4.340 0.000 0.000 0.238 329 R C 2.488 178.833 176.300 0.076 0.000 1.136 329 R CA 0.793 56.933 56.100 0.067 0.000 0.959 329 R CB -0.299 30.067 30.300 0.110 0.000 0.856 329 R HN 0.209 nan 8.270 nan 0.000 0.437 330 I N 0.526 121.171 120.570 0.126 0.000 2.163 330 I HA -0.327 3.843 4.170 0.000 0.000 0.243 330 I C 2.251 178.400 176.117 0.054 0.000 1.085 330 I CA 1.385 62.748 61.300 0.106 0.000 1.347 330 I CB -0.271 37.825 38.000 0.159 0.000 1.044 330 I HN 0.210 nan 8.210 nan 0.000 0.408 331 I N 0.654 121.254 120.570 0.049 0.000 2.264 331 I HA -0.323 3.847 4.170 0.000 0.000 0.248 331 I C 2.775 178.902 176.117 0.017 0.000 1.111 331 I CA 1.851 63.169 61.300 0.030 0.000 1.382 331 I CB -0.362 37.652 38.000 0.023 0.000 1.060 331 I HN 0.347 nan 8.210 nan 0.000 0.418 332 S N 0.531 116.240 115.700 0.015 0.000 2.406 332 S HA -0.130 4.340 4.470 0.000 0.000 0.228 332 S C 2.048 176.646 174.600 -0.004 0.000 1.020 332 S CA 0.712 58.914 58.200 0.004 0.000 0.965 332 S CB -0.166 63.035 63.200 0.001 0.000 0.798 332 S HN 0.255 nan 8.310 nan 0.000 0.488 333 M N 1.634 121.231 119.600 -0.004 0.000 2.200 333 M HA 0.084 4.565 4.480 0.000 0.000 0.265 333 M C 2.398 178.684 176.300 -0.023 0.000 1.066 333 M CA 1.137 56.426 55.300 -0.018 0.000 1.127 333 M CB -1.198 31.388 32.600 -0.023 0.000 1.379 333 M HN 0.426 nan 8.290 nan 0.000 0.420 334 R N -0.500 119.994 120.500 -0.010 0.000 2.080 334 R HA -0.114 4.226 4.340 0.000 0.000 0.236 334 R C 2.293 178.583 176.300 -0.017 0.000 1.137 334 R CA 1.916 58.009 56.100 -0.011 0.000 0.943 334 R CB -0.983 29.323 30.300 0.010 0.000 0.846 334 R HN 0.335 nan 8.270 nan 0.000 0.431 335 T N 1.282 115.832 114.554 -0.007 0.000 2.622 335 T HA -0.198 4.152 4.350 0.000 0.000 0.266 335 T C 1.908 176.597 174.700 -0.019 0.000 1.047 335 T CA 1.418 63.514 62.100 -0.006 0.000 1.159 335 T CB -0.176 68.691 68.868 -0.001 0.000 0.863 335 T HN 0.347 nan 8.240 nan 0.000 0.422 336 Q N -0.038 119.748 119.800 -0.024 0.000 2.135 336 Q HA -0.093 4.247 4.340 0.000 0.000 0.204 336 Q C 2.342 178.309 176.000 -0.055 0.000 0.981 336 Q CA 1.009 56.793 55.803 -0.033 0.000 0.856 336 Q CB -0.326 28.395 28.738 -0.028 0.000 0.902 336 Q HN 0.305 nan 8.270 nan 0.000 0.425 337 L N 0.145 121.326 121.223 -0.070 0.000 1.970 337 L HA -0.173 4.167 4.340 0.000 0.000 0.212 337 L C 2.195 178.974 176.870 -0.150 0.000 1.071 337 L CA 1.558 56.326 54.840 -0.121 0.000 0.751 337 L CB -0.795 41.184 42.059 -0.134 0.000 0.889 337 L HN -0.017 nan 8.230 nan 0.000 0.432 338 V N -0.947 118.905 119.914 -0.103 0.000 2.324 338 V HA -0.329 3.791 4.120 0.000 0.000 0.250 338 V C 2.825 178.896 176.094 -0.038 0.000 1.060 338 V CA 1.995 64.258 62.300 -0.061 0.000 1.042 338 V CB -0.754 31.078 31.823 0.015 0.000 0.650 338 V HN 0.683 nan 8.190 nan 0.000 0.450 339 S N -0.056 115.624 115.700 -0.033 0.000 2.368 339 S HA -0.224 4.246 4.470 0.000 0.000 0.225 339 S C 1.775 176.350 174.600 -0.042 0.000 1.030 339 S CA 2.223 60.409 58.200 -0.023 0.000 0.999 339 S CB -0.519 62.670 63.200 -0.018 0.000 0.844 339 S HN 0.737 nan 8.310 nan 0.000 0.459 340 N N 0.598 119.258 118.700 -0.065 0.000 2.244 340 N HA 0.094 4.834 4.740 0.000 0.000 0.183 340 N C 1.709 177.157 175.510 -0.103 0.000 1.016 340 N CA 1.068 54.075 53.050 -0.072 0.000 0.866 340 N CB -0.227 38.217 38.487 -0.072 0.000 0.980 340 N HN 0.316 nan 8.380 nan 0.000 0.430 341 L N 1.187 122.320 121.223 -0.150 0.000 1.989 341 L HA -0.234 4.107 4.340 0.000 0.000 0.211 341 L C 2.150 178.954 176.870 -0.110 0.000 1.071 341 L CA 1.411 56.132 54.840 -0.198 0.000 0.749 341 L CB -0.324 41.495 42.059 -0.400 0.000 0.890 341 L HN 0.186 nan 8.230 nan 0.000 0.431 342 K N -0.145 120.234 120.400 -0.035 0.000 2.063 342 K HA -0.237 4.083 4.320 0.000 0.000 0.208 342 K C 2.156 178.722 176.600 -0.055 0.000 1.048 342 K CA 1.261 57.540 56.287 -0.014 0.000 0.928 342 K CB -0.304 32.205 32.500 0.015 0.000 0.713 342 K HN 0.207 nan 8.250 nan 0.000 0.442 343 K N 1.851 122.218 120.400 -0.056 0.000 2.063 343 K HA -0.188 4.133 4.320 0.000 0.000 0.208 343 K C 1.520 178.077 176.600 -0.073 0.000 1.048 343 K CA 1.572 57.830 56.287 -0.050 0.000 0.928 343 K CB 0.031 32.510 32.500 -0.036 0.000 0.713 343 K HN 0.100 nan 8.250 nan 0.000 0.442 344 E N -0.231 119.895 120.200 -0.124 0.000 2.268 344 E HA -0.074 4.276 4.350 0.000 0.000 0.195 344 E C 0.855 177.250 176.600 -0.342 0.000 0.995 344 E CA 1.071 57.366 56.400 -0.175 0.000 0.836 344 E CB -0.097 29.499 29.700 -0.173 0.000 0.763 344 E HN 0.657 nan 8.360 nan 0.000 0.491 345 G N 1.729 110.346 108.800 -0.305 0.000 2.167 345 G HA2 -0.221 3.739 3.960 0.000 0.000 0.194 345 G HA3 -0.221 3.739 3.960 0.000 0.000 0.194 345 G C 0.160 174.910 174.900 -0.251 0.000 1.027 345 G CA 0.391 45.360 45.100 -0.218 0.000 0.717 345 G HN 0.216 nan 8.290 nan 0.000 0.501 346 S N -0.747 114.817 115.700 -0.228 0.000 2.576 346 S HA 0.594 5.064 4.470 0.000 0.000 0.276 346 S C 1.601 176.240 174.600 0.066 0.000 1.339 346 S CA 0.643 58.891 58.200 0.080 0.000 1.039 346 S CB 1.282 64.768 63.200 0.477 0.000 0.902 346 S HN 0.481 nan 8.310 nan 0.000 0.516 347 S N 2.075 117.735 115.700 -0.067 0.000 2.456 347 S HA 0.118 4.589 4.470 0.000 0.000 0.224 347 S C 0.126 174.574 174.600 -0.254 0.000 1.035 347 S CA 0.262 58.335 58.200 -0.212 0.000 0.940 347 S CB -0.274 62.706 63.200 -0.368 0.000 0.799 347 S HN 0.847 nan 8.310 nan 0.000 0.508 348 H N 1.629 120.667 119.070 -0.053 0.000 2.836 348 H HA 0.161 4.717 4.556 0.001 0.000 0.368 348 H C 0.398 175.463 175.328 -0.438 0.000 1.164 348 H CA 0.036 55.886 56.048 -0.331 0.000 1.425 348 H CB 0.226 29.620 29.762 -0.612 0.000 1.414 348 H HN 0.072 nan 8.280 nan 0.000 0.614 349 N N 1.613 120.135 118.700 -0.297 0.000 2.414 349 N HA 0.010 4.751 4.740 0.000 0.000 0.256 349 N C -1.157 174.212 175.510 -0.235 0.000 1.029 349 N CA -0.493 52.455 53.050 -0.170 0.000 0.948 349 N CB 0.232 38.672 38.487 -0.079 0.000 1.102 349 N HN 0.593 nan 8.380 nan 0.000 0.496 350 W N 2.469 123.854 121.300 0.142 0.000 2.764 350 W HA 0.187 4.847 4.660 0.000 0.000 0.427 350 W C 1.531 178.005 176.519 -0.076 0.000 0.896 350 W CA -0.503 56.840 57.345 -0.005 0.000 2.307 350 W CB 0.426 29.864 29.460 -0.038 0.000 1.192 350 W HN 0.661 nan 8.180 nan 0.000 0.731 351 Q N -0.070 119.874 119.800 0.239 0.000 2.230 351 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 351 Q C 2.040 178.141 176.000 0.170 0.000 0.963 351 Q CA 1.929 57.836 55.803 0.174 0.000 0.866 351 Q CB -0.555 28.267 28.738 0.140 0.000 0.931 351 Q HN 0.442 nan 8.270 nan 0.000 0.452 352 H N 0.673 119.830 119.070 0.144 0.000 2.422 352 H HA -0.094 4.462 4.556 0.000 0.000 0.298 352 H C 1.930 177.366 175.328 0.181 0.000 1.098 352 H CA 1.387 57.531 56.048 0.160 0.000 1.315 352 H CB -0.685 29.182 29.762 0.174 0.000 1.382 352 H HN 0.350 nan 8.280 nan 0.000 0.523 353 I N 1.825 122.315 120.570 -0.134 0.000 2.208 353 I HA -0.243 3.928 4.170 0.000 0.000 0.245 353 I C 2.362 178.496 176.117 0.028 0.000 1.097 353 I CA 2.231 63.499 61.300 -0.053 0.000 1.363 353 I CB -0.350 37.594 38.000 -0.094 0.000 1.051 353 I HN 0.449 nan 8.210 nan 0.000 0.413 354 T N -3.680 110.898 114.554 0.040 0.000 3.067 354 T HA 0.016 4.366 4.350 0.000 0.000 0.257 354 T C 1.337 176.078 174.700 0.068 0.000 1.105 354 T CA 0.339 62.468 62.100 0.049 0.000 1.104 354 T CB -0.062 68.832 68.868 0.044 0.000 0.925 354 T HN 0.137 nan 8.240 nan 0.000 0.498 355 D N 1.519 121.976 120.400 0.095 0.000 2.183 355 D HA 0.081 4.721 4.640 0.000 0.000 0.205 355 D C 1.088 177.456 176.300 0.114 0.000 0.962 355 D CA 0.633 54.694 54.000 0.102 0.000 0.849 355 D CB -0.150 40.726 40.800 0.127 0.000 0.978 355 D HN 0.531 nan 8.370 nan 0.000 0.488 356 Q N 0.101 119.986 119.800 0.143 0.000 2.454 356 Q HA 0.349 4.689 4.340 0.000 0.000 0.247 356 Q C 0.235 176.302 176.000 0.112 0.000 1.028 356 Q CA 0.106 55.999 55.803 0.151 0.000 0.910 356 Q CB 1.282 30.135 28.738 0.192 0.000 1.276 356 Q HN 0.248 nan 8.270 nan 0.000 0.489 357 I N -2.772 117.862 120.570 0.108 0.000 2.957 357 I HA 0.907 5.077 4.170 0.000 0.000 0.310 357 I C 0.382 176.529 176.117 0.050 0.000 1.063 357 I CA -0.694 60.657 61.300 0.084 0.000 1.033 357 I CB 1.927 39.984 38.000 0.095 0.000 1.230 357 I HN 0.735 nan 8.210 nan 0.000 0.447 358 G N 2.716 111.534 108.800 0.029 0.000 2.512 358 G HA2 -0.187 3.774 3.960 0.000 0.000 0.210 358 G HA3 -0.187 3.774 3.960 0.000 0.000 0.210 358 G C -0.023 174.754 174.900 -0.205 0.000 1.295 358 G CA -0.038 45.004 45.100 -0.097 0.000 0.934 358 G HN 0.690 nan 8.290 nan 0.000 0.554 359 M N -0.043 119.211 119.600 -0.577 0.000 2.419 359 M HA 0.285 4.765 4.480 0.000 0.000 0.264 359 M C 0.631 176.503 176.300 -0.715 0.000 1.082 359 M CA 1.193 56.030 55.300 -0.772 0.000 1.119 359 M CB -0.041 31.826 32.600 -1.221 0.000 1.398 359 M HN 0.315 nan 8.290 nan 0.000 0.453 360 F N -2.048 117.840 119.950 -0.104 0.000 2.697 360 F HA 0.515 5.042 4.527 0.000 0.000 0.386 360 F C -0.244 175.566 175.800 0.018 0.000 1.154 360 F CA -1.599 56.381 58.000 -0.032 0.000 1.108 360 F CB 0.745 39.725 39.000 -0.033 0.000 1.429 360 F HN -0.277 nan 8.300 nan 0.000 0.509 361 C N 1.076 120.569 119.300 0.321 0.000 2.551 361 C HA 0.569 5.030 4.460 0.000 0.000 0.332 361 C C -1.151 174.045 174.990 0.343 0.000 1.139 361 C CA -0.803 58.371 59.018 0.261 0.000 1.328 361 C CB -0.319 27.518 27.740 0.162 0.000 1.903 361 C HN 0.627 nan 8.230 nan 0.000 0.459 362 F N 6.052 126.086 119.950 0.140 0.000 2.499 362 F HA 0.261 4.788 4.527 0.001 0.000 0.353 362 F C 1.902 177.836 175.800 0.224 0.000 1.196 362 F CA 0.202 58.256 58.000 0.091 0.000 1.244 362 F CB 0.599 39.571 39.000 -0.047 0.000 1.577 362 F HN 0.846 nan 8.300 nan 0.000 0.614 363 T N 0.233 114.903 114.554 0.194 0.000 2.699 363 T HA -0.044 4.307 4.350 0.000 0.000 0.268 363 T C 1.910 176.736 174.700 0.210 0.000 1.036 363 T CA 1.690 63.956 62.100 0.277 0.000 1.147 363 T CB -0.604 68.391 68.868 0.211 0.000 0.862 363 T HN 1.065 nan 8.240 nan 0.000 0.446 364 G N 0.930 109.677 108.800 -0.088 0.000 2.232 364 G HA2 -0.168 3.792 3.960 0.000 0.000 0.226 364 G HA3 -0.168 3.792 3.960 0.000 0.000 0.226 364 G C 0.087 174.928 174.900 -0.098 0.000 0.996 364 G CA -0.064 44.951 45.100 -0.142 0.000 0.626 364 G HN 0.735 nan 8.290 nan 0.000 0.509 365 L N 0.841 122.049 121.223 -0.025 0.000 2.529 365 L HA 0.286 4.626 4.340 0.000 0.000 0.287 365 L C 1.047 177.884 176.870 -0.054 0.000 1.241 365 L CA 0.269 55.097 54.840 -0.019 0.000 0.857 365 L CB 0.183 42.246 42.059 0.007 0.000 1.113 365 L HN 0.146 nan 8.230 nan 0.000 0.504 366 K N 3.088 123.461 120.400 -0.045 0.000 2.098 366 K HA 0.246 4.566 4.320 0.000 0.000 0.244 366 K C -1.608 174.974 176.600 -0.030 0.000 1.014 366 K CA -1.200 55.061 56.287 -0.042 0.000 0.917 366 K CB 0.161 32.639 32.500 -0.036 0.000 1.072 366 K HN 0.230 nan 8.250 nan 0.000 0.477 367 P HA -0.117 nan 4.420 nan 0.000 0.222 367 P C 0.037 177.329 177.300 -0.013 0.000 1.147 367 P CA 1.133 64.224 63.100 -0.016 0.000 0.790 367 P CB 0.284 31.978 31.700 -0.010 0.000 0.780 368 E N -0.199 119.992 120.200 -0.014 0.000 2.150 368 E HA -0.154 4.196 4.350 0.000 0.000 0.193 368 E C 2.100 178.693 176.600 -0.011 0.000 0.985 368 E CA 1.121 57.515 56.400 -0.011 0.000 0.814 368 E CB -0.759 28.935 29.700 -0.010 0.000 0.752 368 E HN 0.422 nan 8.360 nan 0.000 0.466 369 Q N -0.046 119.746 119.800 -0.013 0.000 2.123 369 Q HA -0.035 4.305 4.340 0.000 0.000 0.199 369 Q C 2.226 178.219 176.000 -0.013 0.000 0.966 369 Q CA 1.059 56.856 55.803 -0.010 0.000 0.845 369 Q CB -0.022 28.709 28.738 -0.011 0.000 0.907 369 Q HN 0.119 nan 8.270 nan 0.000 0.439 370 V N 1.440 121.344 119.914 -0.018 0.000 2.287 370 V HA -0.310 3.811 4.120 0.000 0.000 0.248 370 V C 2.183 178.256 176.094 -0.035 0.000 1.053 370 V CA 2.189 64.475 62.300 -0.023 0.000 1.027 370 V CB -0.546 31.267 31.823 -0.016 0.000 0.646 370 V HN 0.398 nan 8.190 nan 0.000 0.447 371 E N -0.133 120.051 120.200 -0.027 0.000 2.049 371 E HA -0.286 4.064 4.350 0.000 0.000 0.198 371 E C 2.513 179.094 176.600 -0.032 0.000 1.007 371 E CA 1.769 58.150 56.400 -0.031 0.000 0.809 371 E CB -0.133 29.557 29.700 -0.017 0.000 0.749 371 E HN 0.424 nan 8.360 nan 0.000 0.450 372 R N -0.264 120.229 120.500 -0.010 0.000 2.096 372 R HA -0.152 4.189 4.340 0.000 0.000 0.235 372 R C 2.374 178.706 176.300 0.054 0.000 1.127 372 R CA 0.855 56.962 56.100 0.012 0.000 0.968 372 R CB -0.234 30.084 30.300 0.030 0.000 0.861 372 R HN 0.216 nan 8.270 nan 0.000 0.440 373 L N 0.381 121.634 121.223 0.049 0.000 2.013 373 L HA -0.207 4.134 4.340 0.000 0.000 0.212 373 L C 2.125 179.022 176.870 0.045 0.000 1.073 373 L CA 1.983 56.873 54.840 0.084 0.000 0.753 373 L CB -1.198 40.852 42.059 -0.014 0.000 0.890 373 L HN 0.208 nan 8.230 nan 0.000 0.432 374 T N -1.055 113.428 114.554 -0.118 0.000 2.770 374 T HA -0.192 4.158 4.350 0.000 0.000 0.263 374 T C 1.907 176.509 174.700 -0.164 0.000 1.039 374 T CA 1.535 63.435 62.100 -0.333 0.000 1.142 374 T CB 0.036 68.579 68.868 -0.543 0.000 0.868 374 T HN 0.274 nan 8.240 nan 0.000 0.435 375 K N 1.120 121.468 120.400 -0.087 0.000 2.025 375 K HA -0.095 4.225 4.320 0.000 0.000 0.207 375 K C 2.098 178.660 176.600 -0.063 0.000 1.049 375 K CA 1.441 57.699 56.287 -0.049 0.000 0.933 375 K CB 0.032 32.508 32.500 -0.040 0.000 0.714 375 K HN 0.392 nan 8.250 nan 0.000 0.438 376 E N -1.118 119.021 120.200 -0.102 0.000 2.250 376 E HA -0.048 4.303 4.350 0.000 0.000 0.192 376 E C 1.377 177.706 176.600 -0.451 0.000 0.986 376 E CA 0.659 56.870 56.400 -0.314 0.000 0.849 376 E CB 0.166 29.551 29.700 -0.526 0.000 0.797 376 E HN 0.299 nan 8.360 nan 0.000 0.482 377 F N 0.094 120.058 119.950 0.022 0.000 2.727 377 F HA 0.238 4.765 4.527 0.000 0.000 0.302 377 F C 0.593 176.514 175.800 0.202 0.000 1.107 377 F CA -0.124 57.937 58.000 0.102 0.000 1.277 377 F CB 0.800 39.769 39.000 -0.052 0.000 1.079 377 F HN -0.305 nan 8.300 nan 0.000 0.594 378 S N 1.163 117.009 115.700 0.245 0.000 3.748 378 S HA -0.187 4.284 4.470 0.000 0.000 0.329 378 S C -0.077 174.758 174.600 0.393 0.000 1.104 378 S CA 0.121 58.497 58.200 0.293 0.000 0.954 378 S CB -2.023 61.386 63.200 0.349 0.000 0.910 378 S HN 0.279 nan 8.310 nan 0.000 0.494 379 I N 1.974 122.660 120.570 0.193 0.000 2.328 379 I HA 0.345 4.516 4.170 0.000 0.000 0.287 379 I C -0.325 175.823 176.117 0.051 0.000 1.012 379 I CA -0.521 60.911 61.300 0.220 0.000 1.195 379 I CB 0.730 38.812 38.000 0.136 0.000 1.350 379 I HN 0.139 nan 8.210 nan 0.000 0.464 380 Y N 7.553 127.948 120.300 0.158 0.000 2.327 380 Y HA 0.591 5.141 4.550 0.001 0.000 0.336 380 Y C 0.455 176.390 175.900 0.059 0.000 1.035 380 Y CA -0.607 57.563 58.100 0.118 0.000 1.165 380 Y CB 1.118 39.678 38.460 0.167 0.000 1.181 380 Y HN 0.477 nan 8.280 nan 0.000 0.494 381 M N -0.047 119.634 119.600 0.135 0.000 2.813 381 M HA 0.630 5.110 4.480 0.000 0.000 0.270 381 M C -0.715 175.638 176.300 0.089 0.000 1.267 381 M CA -1.156 54.206 55.300 0.103 0.000 0.822 381 M CB 1.931 34.574 32.600 0.072 0.000 1.671 381 M HN 0.454 nan 8.290 nan 0.000 0.468 382 T N -1.442 113.160 114.554 0.080 0.000 2.899 382 T HA 0.337 4.688 4.350 0.000 0.000 0.295 382 T C 0.724 175.453 174.700 0.048 0.000 1.033 382 T CA -0.722 61.417 62.100 0.065 0.000 1.084 382 T CB 0.936 69.838 68.868 0.057 0.000 0.979 382 T HN 0.729 nan 8.240 nan 0.000 0.532 383 K N 0.949 121.373 120.400 0.039 0.000 2.442 383 K HA -0.095 4.225 4.320 0.000 0.000 0.198 383 K C 1.062 177.671 176.600 0.016 0.000 1.044 383 K CA 1.200 57.501 56.287 0.023 0.000 0.948 383 K CB -0.247 32.265 32.500 0.020 0.000 0.762 383 K HN 0.819 nan 8.250 nan 0.000 0.472 384 D N -0.922 119.500 120.400 0.037 0.000 2.328 384 D HA 0.053 4.694 4.640 0.000 0.000 0.221 384 D C 1.047 177.315 176.300 -0.053 0.000 1.072 384 D CA 0.540 54.561 54.000 0.035 0.000 0.850 384 D CB 0.159 41.045 40.800 0.144 0.000 0.922 384 D HN 0.189 nan 8.370 nan 0.000 0.516 385 G N 0.558 109.338 108.800 -0.033 0.000 2.175 385 G HA2 -0.321 3.639 3.960 0.000 0.000 0.244 385 G HA3 -0.321 3.639 3.960 0.000 0.000 0.244 385 G C 0.253 175.161 174.900 0.014 0.000 0.982 385 G CA -0.096 44.960 45.100 -0.073 0.000 0.641 385 G HN 0.562 nan 8.290 nan 0.000 0.527 386 R N 0.732 121.305 120.500 0.122 0.000 2.389 386 R HA 0.593 4.933 4.340 0.000 0.000 0.295 386 R C 0.546 176.936 176.300 0.149 0.000 1.075 386 R CA -0.065 56.151 56.100 0.194 0.000 1.005 386 R CB 0.133 30.509 30.300 0.126 0.000 0.987 386 R HN 0.729 nan 8.270 nan 0.000 0.452 387 I N -0.055 120.634 120.570 0.199 0.000 2.689 387 I HA 0.356 4.527 4.170 0.000 0.000 0.299 387 I C -0.607 175.688 176.117 0.297 0.000 1.059 387 I CA -0.673 60.740 61.300 0.190 0.000 1.055 387 I CB 2.430 40.494 38.000 0.106 0.000 1.243 387 I HN 0.422 nan 8.210 nan 0.000 0.425 388 S N 4.068 119.915 115.700 0.244 0.000 2.642 388 S HA 0.197 4.667 4.470 0.000 0.000 0.309 388 S C 0.741 175.348 174.600 0.012 0.000 1.125 388 S CA -0.524 57.766 58.200 0.150 0.000 1.055 388 S CB 0.724 63.980 63.200 0.094 0.000 1.157 388 S HN 0.665 nan 8.310 nan 0.000 0.513 389 V N 5.515 125.425 119.914 -0.007 0.000 3.078 389 V HA -0.015 4.105 4.120 0.000 0.000 0.265 389 V C 2.216 178.273 176.094 -0.062 0.000 1.122 389 V CA 2.036 64.319 62.300 -0.028 0.000 1.141 389 V CB -0.873 30.945 31.823 -0.010 0.000 0.735 389 V HN 0.940 nan 8.190 nan 0.000 0.498 390 A N -0.134 122.625 122.820 -0.101 0.000 2.014 390 A HA 0.079 4.399 4.320 0.000 0.000 0.218 390 A C 2.078 179.551 177.584 -0.186 0.000 1.163 390 A CA 1.310 53.293 52.037 -0.090 0.000 0.652 390 A CB -0.637 18.317 19.000 -0.076 0.000 0.808 390 A HN 0.636 nan 8.150 nan 0.000 0.449 391 G N -0.720 107.995 108.800 -0.142 0.000 3.314 391 G HA2 0.404 4.365 3.960 0.000 0.000 0.238 391 G HA3 0.404 4.365 3.960 0.000 0.000 0.238 391 G C 0.028 174.858 174.900 -0.118 0.000 1.184 391 G CA 0.133 45.142 45.100 -0.151 0.000 0.806 391 G HN 0.204 nan 8.290 nan 0.000 0.536 392 V N 0.578 120.427 119.914 -0.109 0.000 2.472 392 V HA 0.765 4.885 4.120 0.000 0.000 0.290 392 V C 0.301 176.340 176.094 -0.091 0.000 1.037 392 V CA -0.700 61.557 62.300 -0.072 0.000 0.908 392 V CB 1.277 33.072 31.823 -0.048 0.000 0.985 392 V HN 0.342 nan 8.190 nan 0.000 0.454 393 A N 2.886 125.668 122.820 -0.063 0.000 2.346 393 A HA 0.660 4.981 4.320 0.000 0.000 0.313 393 A C 1.081 178.643 177.584 -0.036 0.000 1.140 393 A CA -0.216 51.783 52.037 -0.063 0.000 0.826 393 A CB 1.405 20.369 19.000 -0.061 0.000 1.332 393 A HN 0.732 nan 8.150 nan 0.000 0.457 394 S N 0.328 116.008 115.700 -0.033 0.000 2.419 394 S HA -0.157 4.313 4.470 0.000 0.000 0.235 394 S C 1.823 176.417 174.600 -0.010 0.000 1.019 394 S CA 1.964 60.151 58.200 -0.021 0.000 0.982 394 S CB -0.295 62.893 63.200 -0.019 0.000 0.789 394 S HN 0.958 nan 8.310 nan 0.000 0.490 395 S N 2.205 117.899 115.700 -0.010 0.000 2.527 395 S HA 0.006 4.476 4.470 0.000 0.000 0.222 395 S C 1.021 175.629 174.600 0.014 0.000 0.985 395 S CA 0.623 58.822 58.200 -0.002 0.000 0.921 395 S CB -0.310 62.884 63.200 -0.010 0.000 0.772 395 S HN 0.745 nan 8.310 nan 0.000 0.529 396 N N 0.101 118.815 118.700 0.023 0.000 2.160 396 N HA 0.162 4.902 4.740 0.000 0.000 0.226 396 N C 0.848 176.409 175.510 0.085 0.000 1.256 396 N CA 0.004 53.097 53.050 0.072 0.000 0.890 396 N CB -0.094 38.434 38.487 0.068 0.000 1.116 396 N HN 0.194 nan 8.380 nan 0.000 0.517 397 V N 0.336 120.269 119.914 0.032 0.000 2.515 397 V HA 0.031 4.152 4.120 0.000 0.000 0.250 397 V C 1.894 177.990 176.094 0.003 0.000 1.058 397 V CA 2.307 64.609 62.300 0.002 0.000 1.064 397 V CB -0.837 30.973 31.823 -0.023 0.000 0.675 397 V HN 0.401 nan 8.190 nan 0.000 0.461 398 G N -1.573 107.246 108.800 0.032 0.000 2.404 398 G HA2 -0.322 3.639 3.960 0.000 0.000 0.215 398 G HA3 -0.322 3.639 3.960 0.000 0.000 0.215 398 G C 1.507 176.452 174.900 0.076 0.000 1.174 398 G CA 1.075 46.196 45.100 0.036 0.000 0.780 398 G HN 0.621 nan 8.290 nan 0.000 0.537 399 Y N 0.807 121.108 120.300 0.001 0.000 2.128 399 Y HA -0.140 4.410 4.550 0.001 0.000 0.284 399 Y C 2.497 178.379 175.900 -0.030 0.000 1.154 399 Y CA 1.688 59.804 58.100 0.027 0.000 1.149 399 Y CB -0.382 38.108 38.460 0.050 0.000 0.976 399 Y HN 0.140 nan 8.280 nan 0.000 0.505 400 L N 0.732 121.932 121.223 -0.037 0.000 2.012 400 L HA -0.156 4.185 4.340 0.000 0.000 0.210 400 L C 2.461 179.171 176.870 -0.266 0.000 1.073 400 L CA 2.312 57.050 54.840 -0.169 0.000 0.748 400 L CB -1.566 40.450 42.059 -0.071 0.000 0.891 400 L HN 0.301 nan 8.230 nan 0.000 0.431 401 A N -1.441 121.267 122.820 -0.186 0.000 1.902 401 A HA -0.309 4.011 4.320 0.000 0.000 0.217 401 A C 2.312 179.795 177.584 -0.169 0.000 1.181 401 A CA 1.821 53.735 52.037 -0.205 0.000 0.623 401 A CB -1.094 17.819 19.000 -0.145 0.000 0.818 401 A HN 0.760 nan 8.150 nan 0.000 0.443 402 H N -0.014 118.924 119.070 -0.220 0.000 2.353 402 H HA 0.052 4.608 4.556 0.000 0.000 0.300 402 H C 2.090 177.214 175.328 -0.341 0.000 1.090 402 H CA 1.953 57.897 56.048 -0.175 0.000 1.327 402 H CB -0.282 29.402 29.762 -0.129 0.000 1.383 402 H HN 0.371 nan 8.280 nan 0.000 0.508 403 A N 1.098 123.418 122.820 -0.833 0.000 1.873 403 A HA -0.082 4.239 4.320 0.000 0.000 0.215 403 A C 2.589 179.747 177.584 -0.710 0.000 1.186 403 A CA 1.545 52.780 52.037 -1.337 0.000 0.616 403 A CB -0.823 17.213 19.000 -1.607 0.000 0.823 403 A HN 0.520 nan 8.150 nan 0.000 0.442 404 I N -0.843 119.442 120.570 -0.475 0.000 2.194 404 I HA -0.324 3.846 4.170 0.000 0.000 0.246 404 I C 2.570 178.596 176.117 -0.152 0.000 1.093 404 I CA 2.126 63.246 61.300 -0.299 0.000 1.355 404 I CB -0.688 37.088 38.000 -0.374 0.000 1.046 404 I HN 0.591 nan 8.210 nan 0.000 0.413 405 H N 1.236 120.153 119.070 -0.255 0.000 2.293 405 H HA -0.059 4.497 4.556 0.000 0.000 0.300 405 H C 1.431 176.700 175.328 -0.098 0.000 1.082 405 H CA 1.089 57.073 56.048 -0.107 0.000 1.308 405 H CB -0.083 29.618 29.762 -0.102 0.000 1.375 405 H HN 0.172 nan 8.280 nan 0.000 0.495 409 T N -0.854 113.694 114.554 -0.010 0.000 2.954 409 T HA 0.224 4.574 4.350 0.000 0.000 0.252 409 T C 0.871 175.675 174.700 0.173 0.000 0.983 409 T CA 0.234 62.387 62.100 0.089 0.000 0.941 409 T CB 0.469 69.464 68.868 0.211 0.000 1.141 409 T HN 0.316 nan 8.240 nan 0.000 0.500 410 K N 0.000 120.419 120.400 0.032 0.000 2.780 410 K HA 0.000 4.320 4.320 0.000 0.000 0.191 410 K CA 0.000 56.292 56.287 0.008 0.000 0.838 410 K CB 0.000 32.351 32.500 -0.248 0.000 1.064 410 K HN 0.000 nan 8.250 nan 0.000 0.543