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 3k39_1_B DATA FIRST_RESID 78 DATA SEQUENCE PEWTYPRLSc PGSTFQKALL ISPHRFGETK GNSAPLIIRE PFIAcGPKEc DATA SEQUENCE KHFALTHYAA QPGGYYNGTR GDRNKLRHLI SVKLGKIPTV ENSIFHMAAW DATA SEQUENCE SGSAcHDGKE WTYIGVDGPE NNALLKIKYG EAYTDTYHSY ANNILRTQES DATA SEQUENCE AcNcIGGNcY LMITDGSASG ISECRFLKIR EGRIIKEIFP TGRVKHTEEc DATA SEQUENCE TcGFASNKTI EcAcRDNSYT AKRPFVKLNV ETDTAEIRLM cTETYLDTPR DATA SEQUENCE PDDGSITGPc ESNGDKGSGG IKGGFVHQRM ASKIGRWYSR TMSKTKRMGM DATA SEQUENCE GLYVKYDGDP WTDSDALALS GVMVSMEEPG WYSFGFEIKD KKcDVPcIGI DATA SEQUENCE EMVHDGGKET WHSAATAIYc LMGSGQLLWD TVTGVDMAL 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 78 P HA 0.000 nan 4.420 nan 0.000 0.216 78 P C 0.000 177.194 177.300 -0.176 0.000 1.155 78 P CA 0.000 63.041 63.100 -0.098 0.000 0.800 78 P CB 0.000 31.651 31.700 -0.081 0.000 0.726 79 E N -0.575 119.529 120.200 -0.161 0.000 2.410 79 E HA 0.389 4.715 4.350 -0.041 0.000 0.269 79 E C -0.956 175.544 176.600 -0.167 0.000 0.937 79 E CA -0.426 55.838 56.400 -0.226 0.000 0.793 79 E CB 1.210 30.870 29.700 -0.067 0.000 1.314 79 E HN 0.440 nan 8.360 nan 0.000 0.447 80 W N 1.095 122.400 121.300 0.009 0.000 2.181 80 W HA 0.119 4.754 4.660 -0.042 0.000 0.335 80 W C 1.025 177.480 176.519 -0.106 0.000 1.310 80 W CA -0.273 57.018 57.345 -0.091 0.000 1.226 80 W CB 0.421 29.784 29.460 -0.163 0.000 1.155 80 W HN 0.241 nan 8.180 nan 0.000 0.565 81 T N -0.092 114.506 114.554 0.073 0.000 2.943 81 T HA 0.621 4.946 4.350 -0.041 0.000 0.284 81 T C -1.153 173.349 174.700 -0.331 0.000 1.015 81 T CA -0.674 61.426 62.100 -0.000 0.000 1.042 81 T CB 1.254 70.147 68.868 0.041 0.000 1.055 81 T HN 0.327 nan 8.240 nan 0.000 0.500 82 Y N -0.095 120.176 120.300 -0.049 0.000 2.553 82 Y HA 0.528 5.054 4.550 -0.040 0.000 0.347 82 Y C -2.320 173.445 175.900 -0.224 0.000 1.019 82 Y CA -2.492 55.499 58.100 -0.181 0.000 1.032 82 Y CB 1.813 40.194 38.460 -0.132 0.000 1.284 82 Y HN 0.557 nan 8.280 nan 0.000 0.466 83 P HA 0.290 nan 4.420 nan 0.000 0.271 83 P C -1.011 176.253 177.300 -0.060 0.000 1.216 83 P CA -0.167 62.825 63.100 -0.182 0.000 0.776 83 P CB 1.302 32.801 31.700 -0.336 0.000 0.881 84 R N 1.183 121.677 120.500 -0.011 0.000 3.006 84 R HA 0.572 4.887 4.340 -0.041 0.000 0.235 84 R C -0.313 175.995 176.300 0.012 0.000 1.362 84 R CA -1.221 54.879 56.100 0.000 0.000 1.067 84 R CB -0.188 30.118 30.300 0.011 0.000 1.396 84 R HN 0.206 nan 8.270 nan 0.000 0.504 85 L N 1.291 122.523 121.223 0.015 0.000 2.490 85 L HA 0.100 4.416 4.340 -0.041 0.000 0.274 85 L C -0.017 176.874 176.870 0.036 0.000 1.201 85 L CA 0.618 55.476 54.840 0.029 0.000 0.869 85 L CB 0.427 42.501 42.059 0.025 0.000 1.123 85 L HN 0.596 nan 8.230 nan 0.000 0.484 86 S N 1.535 117.268 115.700 0.055 0.000 2.573 86 S HA 0.080 4.526 4.470 -0.041 0.000 0.277 86 S C 0.268 174.890 174.600 0.036 0.000 1.346 86 S CA -0.836 57.394 58.200 0.050 0.000 1.034 86 S CB 0.242 63.492 63.200 0.084 0.000 0.879 86 S HN 0.705 nan 8.310 nan 0.000 0.528 87 c N 3.164 121.772 118.600 0.013 0.000 2.705 87 c HA 0.278 4.823 4.570 -0.041 0.000 0.382 87 c C -1.770 172.332 174.090 0.019 0.000 1.322 87 c CA -1.116 55.216 56.329 0.005 0.000 2.290 87 c CB -1.084 41.414 42.510 -0.020 0.000 2.650 87 c HN 0.609 nan 8.230 nan 0.000 0.695 88 P HA 0.430 nan 4.420 nan 0.000 0.266 88 P C -0.018 177.301 177.300 0.032 0.000 1.195 88 P CA 1.015 64.134 63.100 0.033 0.000 0.768 88 P CB 0.209 31.922 31.700 0.022 0.000 0.838 89 G N 0.158 108.999 108.800 0.068 0.000 2.358 89 G HA2 0.368 4.304 3.960 -0.041 0.000 0.301 89 G HA3 0.368 4.304 3.960 -0.041 0.000 0.301 89 G C -0.367 174.637 174.900 0.173 0.000 1.539 89 G CA -0.172 44.977 45.100 0.081 0.000 0.893 89 G HN 0.438 nan 8.290 nan 0.000 0.636 90 S N -1.595 114.225 115.700 0.201 0.000 2.847 90 S HA 0.604 5.049 4.470 -0.041 0.000 0.254 90 S C 0.315 175.171 174.600 0.427 0.000 1.039 90 S CA 0.673 59.069 58.200 0.327 0.000 1.113 90 S CB 0.981 64.308 63.200 0.210 0.000 1.092 90 S HN 1.458 nan 8.310 nan 0.000 0.620 91 T N 0.899 115.642 114.554 0.315 0.000 2.889 91 T HA 0.649 4.975 4.350 -0.041 0.000 0.315 91 T C -1.814 173.012 174.700 0.210 0.000 1.291 91 T CA -0.431 61.871 62.100 0.337 0.000 1.028 91 T CB 0.777 69.798 68.868 0.254 0.000 1.235 91 T HN 0.068 nan 8.240 nan 0.000 0.491 92 F N 2.828 122.672 119.950 -0.177 0.000 2.371 92 F HA 0.629 5.132 4.527 -0.040 0.000 0.329 92 F C 0.948 176.766 175.800 0.030 0.000 1.107 92 F CA -0.393 57.501 58.000 -0.177 0.000 1.137 92 F CB 1.153 39.995 39.000 -0.263 0.000 1.214 92 F HN 0.390 nan 8.300 nan 0.000 0.536 93 Q N 0.628 120.520 119.800 0.153 0.000 2.544 93 Q HA 0.247 4.562 4.340 -0.041 0.000 0.291 93 Q C -0.976 175.051 176.000 0.045 0.000 1.068 93 Q CA -1.182 54.722 55.803 0.169 0.000 0.785 93 Q CB 2.443 31.209 28.738 0.046 0.000 1.481 93 Q HN 0.525 nan 8.270 nan 0.000 0.430 94 K N 0.326 120.657 120.400 -0.115 0.000 2.379 94 K HA 0.344 4.639 4.320 -0.041 0.000 0.284 94 K C 0.030 176.403 176.600 -0.379 0.000 1.044 94 K CA 0.478 56.339 56.287 -0.710 0.000 0.974 94 K CB 0.509 32.831 32.500 -0.298 0.000 0.962 94 K HN 0.682 nan 8.250 nan 0.000 0.474 95 A N 4.779 127.350 122.820 -0.416 0.000 1.970 95 A HA 0.233 4.528 4.320 -0.041 0.000 0.204 95 A C -0.248 177.262 177.584 -0.123 0.000 1.325 95 A CA 0.155 52.076 52.037 -0.195 0.000 0.767 95 A CB 0.264 19.175 19.000 -0.147 0.000 0.949 95 A HN 0.599 nan 8.150 nan 0.000 0.481 96 L N -1.242 119.904 121.223 -0.128 0.000 2.591 96 L HA 0.674 4.989 4.340 -0.041 0.000 0.257 96 L C -2.176 174.668 176.870 -0.043 0.000 0.935 96 L CA -0.503 54.302 54.840 -0.058 0.000 0.873 96 L CB 1.983 44.024 42.059 -0.030 0.000 1.397 96 L HN 0.221 nan 8.230 nan 0.000 0.414 97 L N 5.120 126.335 121.223 -0.013 0.000 2.333 97 L HA 0.707 5.023 4.340 -0.041 0.000 0.280 97 L C -1.371 175.515 176.870 0.027 0.000 1.004 97 L CA -0.283 54.564 54.840 0.011 0.000 0.820 97 L CB 1.630 43.699 42.059 0.017 0.000 1.247 97 L HN 0.492 nan 8.230 nan 0.000 0.416 98 I N 4.270 124.862 120.570 0.036 0.000 2.347 98 I HA 0.269 4.415 4.170 -0.041 0.000 0.283 98 I C 0.147 176.333 176.117 0.115 0.000 1.058 98 I CA 0.011 61.354 61.300 0.072 0.000 1.202 98 I CB 0.609 38.639 38.000 0.050 0.000 1.386 98 I HN 0.657 nan 8.210 nan 0.000 0.475 99 S N 8.286 124.043 115.700 0.094 0.000 2.328 99 S HA 0.436 4.882 4.470 -0.041 0.000 0.204 99 S C -1.553 173.057 174.600 0.017 0.000 1.475 99 S CA -1.253 57.000 58.200 0.088 0.000 1.148 99 S CB 0.655 63.883 63.200 0.047 0.000 1.077 99 S HN 0.271 nan 8.310 nan 0.000 0.479 100 P HA -0.042 nan 4.420 nan 0.000 0.223 100 P C 0.787 177.943 177.300 -0.240 0.000 1.151 100 P CA 0.862 63.933 63.100 -0.048 0.000 0.787 100 P CB 0.005 31.590 31.700 -0.190 0.000 0.788 101 H N -1.134 117.878 119.070 -0.096 0.000 2.547 101 H HA 0.191 4.726 4.556 -0.036 0.000 0.266 101 H C 1.657 176.807 175.328 -0.297 0.000 0.988 101 H CA 0.342 56.241 56.048 -0.248 0.000 1.147 101 H CB 0.083 29.618 29.762 -0.379 0.000 1.365 101 H HN 0.023 nan 8.280 nan 0.000 0.589 102 R N 0.420 120.703 120.500 -0.361 0.000 2.293 102 R HA -0.076 4.240 4.340 -0.041 0.000 0.219 102 R C 0.353 176.222 176.300 -0.717 0.000 1.091 102 R CA 0.624 56.361 56.100 -0.606 0.000 1.004 102 R CB -0.236 29.526 30.300 -0.897 0.000 0.865 102 R HN 0.284 nan 8.270 nan 0.000 0.469 103 F N -2.183 117.726 119.950 -0.068 0.000 2.724 103 F HA 0.329 4.840 4.527 -0.027 0.000 0.310 103 F C 1.634 177.376 175.800 -0.096 0.000 1.107 103 F CA -0.436 57.519 58.000 -0.074 0.000 1.218 103 F CB 0.347 39.298 39.000 -0.082 0.000 1.042 103 F HN -0.134 nan 8.300 nan 0.000 0.540 104 G N -0.010 108.777 108.800 -0.021 0.000 3.448 104 G HA2 0.150 4.086 3.960 -0.041 0.000 0.261 104 G HA3 0.150 4.086 3.960 -0.041 0.000 0.261 104 G C 0.114 174.974 174.900 -0.065 0.000 1.173 104 G CA -0.223 44.830 45.100 -0.078 0.000 0.835 104 G HN 0.164 nan 8.290 nan 0.000 0.534 105 E N -0.473 119.719 120.200 -0.012 0.000 2.418 105 E HA 0.234 4.559 4.350 -0.041 0.000 0.261 105 E C 1.381 177.991 176.600 0.016 0.000 1.070 105 E CA 0.036 56.442 56.400 0.009 0.000 0.931 105 E CB 0.632 30.345 29.700 0.022 0.000 0.954 105 E HN -0.045 nan 8.360 nan 0.000 0.439 106 T N 1.894 116.466 114.554 0.030 0.000 2.759 106 T HA -0.145 4.180 4.350 -0.041 0.000 0.269 106 T C 1.234 175.946 174.700 0.020 0.000 1.042 106 T CA 1.109 63.225 62.100 0.028 0.000 1.140 106 T CB 0.014 68.905 68.868 0.038 0.000 0.864 106 T HN 0.264 nan 8.240 nan 0.000 0.455 107 K N 0.857 121.271 120.400 0.023 0.000 2.432 107 K HA 0.148 4.444 4.320 -0.041 0.000 0.196 107 K C 1.371 177.984 176.600 0.022 0.000 1.038 107 K CA 0.065 56.365 56.287 0.021 0.000 0.986 107 K CB -0.322 32.191 32.500 0.022 0.000 0.782 107 K HN 0.386 nan 8.250 nan 0.000 0.485 108 G N 0.960 109.776 108.800 0.027 0.000 2.525 108 G HA2 0.087 4.023 3.960 -0.041 0.000 0.287 108 G HA3 0.087 4.023 3.960 -0.041 0.000 0.287 108 G C 0.161 175.072 174.900 0.018 0.000 1.350 108 G CA -0.424 44.696 45.100 0.034 0.000 1.039 108 G HN 0.116 nan 8.290 nan 0.000 0.513 109 N N -0.545 118.164 118.700 0.014 0.000 2.451 109 N HA 0.231 4.947 4.740 -0.041 0.000 0.271 109 N C -0.537 174.962 175.510 -0.018 0.000 1.410 109 N CA -0.164 52.882 53.050 -0.006 0.000 0.884 109 N CB 1.217 39.696 38.487 -0.014 0.000 1.332 109 N HN 0.247 nan 8.380 nan 0.000 0.498 110 S N -0.090 115.606 115.700 -0.007 0.000 2.726 110 S HA 0.793 5.239 4.470 -0.041 0.000 0.308 110 S C -0.112 174.476 174.600 -0.021 0.000 1.115 110 S CA -0.672 57.513 58.200 -0.025 0.000 0.965 110 S CB 2.331 65.520 63.200 -0.019 0.000 1.145 110 S HN 0.202 nan 8.310 nan 0.000 0.532 111 A N 2.488 125.287 122.820 -0.035 0.000 3.317 111 A HA 0.503 4.799 4.320 -0.041 0.000 0.307 111 A C -2.903 174.649 177.584 -0.053 0.000 1.003 111 A CA -1.380 50.639 52.037 -0.030 0.000 0.882 111 A CB 0.027 19.019 19.000 -0.014 0.000 1.136 111 A HN 0.454 nan 8.150 nan 0.000 0.488 112 P HA 0.183 nan 4.420 nan 0.000 0.271 112 P C -0.159 177.060 177.300 -0.136 0.000 1.216 112 P CA 0.264 63.251 63.100 -0.189 0.000 0.771 112 P CB 0.930 32.377 31.700 -0.421 0.000 0.864 113 L N 3.981 125.146 121.223 -0.097 0.000 2.416 113 L HA 0.212 4.528 4.340 -0.041 0.000 0.272 113 L C 1.138 178.066 176.870 0.098 0.000 1.161 113 L CA -0.519 54.319 54.840 -0.003 0.000 0.845 113 L CB 0.051 42.075 42.059 -0.059 0.000 1.119 113 L HN 0.276 nan 8.230 nan 0.000 0.464 114 I N 4.821 125.508 120.570 0.195 0.000 2.452 114 I HA 0.135 4.281 4.170 -0.041 0.000 0.287 114 I C 0.022 176.295 176.117 0.259 0.000 1.079 114 I CA 0.224 61.695 61.300 0.284 0.000 1.387 114 I CB 0.353 38.532 38.000 0.297 0.000 1.404 114 I HN 0.463 nan 8.210 nan 0.000 0.522 115 I N 4.752 125.475 120.570 0.255 0.000 3.279 115 I HA 0.724 4.870 4.170 -0.041 0.000 0.315 115 I C -0.676 175.546 176.117 0.175 0.000 1.225 115 I CA -0.788 60.620 61.300 0.181 0.000 0.947 115 I CB 2.079 40.119 38.000 0.067 0.000 1.293 115 I HN 0.414 nan 8.210 nan 0.000 0.468 116 R N 0.096 120.676 120.500 0.133 0.000 2.762 116 R HA 0.407 4.723 4.340 -0.041 0.000 0.271 116 R C -1.245 175.118 176.300 0.104 0.000 1.038 116 R CA -0.952 55.205 56.100 0.095 0.000 0.906 116 R CB 1.571 31.946 30.300 0.125 0.000 1.259 116 R HN 0.805 nan 8.270 nan 0.000 0.457 117 E N 0.225 120.486 120.200 0.102 0.000 2.230 117 E HA -0.152 4.174 4.350 -0.041 0.000 0.206 117 E C -2.506 174.254 176.600 0.266 0.000 1.309 117 E CA 0.533 57.065 56.400 0.220 0.000 0.697 117 E CB -1.095 28.751 29.700 0.244 0.000 1.146 117 E HN 0.243 nan 8.360 nan 0.000 0.363 118 P HA 0.493 nan 4.420 nan 0.000 0.278 118 P C -0.340 177.025 177.300 0.108 0.000 1.258 118 P CA -0.397 62.807 63.100 0.174 0.000 0.811 118 P CB 0.674 32.538 31.700 0.273 0.000 1.063 119 F N -1.328 118.469 119.950 -0.255 0.000 2.770 119 F HA 0.670 5.177 4.527 -0.034 0.000 0.313 119 F C -1.985 173.596 175.800 -0.365 0.000 1.154 119 F CA -1.238 56.189 58.000 -0.955 0.000 0.923 119 F CB 0.554 39.108 39.000 -0.744 0.000 1.301 119 F HN 0.066 nan 8.300 nan 0.000 0.449 120 I N 1.888 122.298 120.570 -0.266 0.000 2.646 120 I HA 0.861 5.007 4.170 -0.041 0.000 0.299 120 I C -0.715 175.479 176.117 0.128 0.000 1.036 120 I CA -1.128 60.048 61.300 -0.206 0.000 1.074 120 I CB 2.096 39.596 38.000 -0.833 0.000 1.258 120 I HN 1.017 nan 8.210 nan 0.000 0.430 121 A N 4.202 127.198 122.820 0.293 0.000 2.488 121 A HA 0.784 5.079 4.320 -0.041 0.000 0.298 121 A C -1.447 176.475 177.584 0.564 0.000 1.044 121 A CA -0.431 51.913 52.037 0.511 0.000 0.693 121 A CB 1.369 20.791 19.000 0.704 0.000 1.272 121 A HN 0.733 nan 8.150 nan 0.000 0.402 122 c N 1.030 119.906 118.600 0.460 0.000 2.634 122 c HA 0.925 5.470 4.570 -0.041 0.000 0.313 122 c C 1.094 175.244 174.090 0.101 0.000 1.198 122 c CA -0.092 56.444 56.329 0.346 0.000 1.605 122 c CB 1.346 44.019 42.510 0.271 0.000 2.196 122 c HN 1.225 nan 8.230 nan 0.000 0.486 123 G N 1.337 110.068 108.800 -0.115 0.000 2.795 123 G HA2 0.592 4.527 3.960 -0.041 0.000 0.267 123 G HA3 0.592 4.527 3.960 -0.041 0.000 0.267 123 G C -1.997 172.746 174.900 -0.263 0.000 1.362 123 G CA -0.668 44.094 45.100 -0.563 0.000 1.048 123 G HN 0.444 nan 8.290 nan 0.000 0.547 124 P HA 0.052 nan 4.420 nan 0.000 0.226 124 P C 0.987 178.246 177.300 -0.069 0.000 1.153 124 P CA 1.247 64.280 63.100 -0.111 0.000 0.777 124 P CB 0.186 31.838 31.700 -0.080 0.000 0.794 125 K N -2.538 117.813 120.400 -0.082 0.000 2.511 125 K HA 0.278 4.574 4.320 -0.041 0.000 0.209 125 K C 0.633 177.244 176.600 0.019 0.000 1.301 125 K CA -0.151 56.124 56.287 -0.019 0.000 0.967 125 K CB 0.783 33.278 32.500 -0.009 0.000 1.109 125 K HN -0.103 nan 8.250 nan 0.000 0.561 126 E N 0.696 120.922 120.200 0.043 0.000 2.272 126 E HA 0.354 4.680 4.350 -0.041 0.000 0.269 126 E C -1.463 175.245 176.600 0.179 0.000 0.877 126 E CA -0.978 55.490 56.400 0.114 0.000 0.755 126 E CB 2.269 32.074 29.700 0.175 0.000 1.192 126 E HN 0.192 nan 8.360 nan 0.000 0.422 127 c N 3.434 122.111 118.600 0.129 0.000 2.303 127 c HA 0.452 4.997 4.570 -0.041 0.000 0.326 127 c C -0.117 173.977 174.090 0.006 0.000 1.285 127 c CA -0.703 55.706 56.329 0.133 0.000 1.675 127 c CB 0.216 42.784 42.510 0.097 0.000 2.289 127 c HN 0.547 nan 8.230 nan 0.000 0.512 128 K N 1.681 122.038 120.400 -0.071 0.000 2.182 128 K HA 0.326 4.621 4.320 -0.041 0.000 0.262 128 K C -0.415 175.880 176.600 -0.509 0.000 0.957 128 K CA -0.351 55.671 56.287 -0.442 0.000 0.842 128 K CB 1.208 33.150 32.500 -0.929 0.000 1.099 128 K HN 0.808 nan 8.250 nan 0.000 0.438 129 H N 4.039 122.719 119.070 -0.649 0.000 2.641 129 H HA 0.222 4.751 4.556 -0.044 0.000 0.295 129 H C -1.027 173.868 175.328 -0.721 0.000 1.070 129 H CA -0.735 54.994 56.048 -0.532 0.000 1.257 129 H CB 0.290 29.869 29.762 -0.305 0.000 1.393 129 H HN 0.346 nan 8.280 nan 0.000 0.464 130 F N 2.956 122.533 119.950 -0.621 0.000 2.403 130 F HA 0.617 5.126 4.527 -0.031 0.000 0.326 130 F C 0.409 175.774 175.800 -0.726 0.000 1.081 130 F CA -0.179 57.326 58.000 -0.824 0.000 1.041 130 F CB 1.691 39.851 39.000 -1.399 0.000 1.234 130 F HN 0.610 nan 8.300 nan 0.000 0.503 131 A N 1.124 123.775 122.820 -0.282 0.000 2.601 131 A HA 0.705 5.000 4.320 -0.041 0.000 0.291 131 A C -1.924 175.627 177.584 -0.055 0.000 1.075 131 A CA -0.826 51.119 52.037 -0.153 0.000 0.671 131 A CB 1.085 19.966 19.000 -0.198 0.000 1.277 131 A HN 0.671 nan 8.150 nan 0.000 0.417 132 L N 1.853 123.087 121.223 0.018 0.000 2.272 132 L HA 0.411 4.727 4.340 -0.041 0.000 0.284 132 L C 0.674 177.540 176.870 -0.006 0.000 1.045 132 L CA -0.336 54.518 54.840 0.024 0.000 0.842 132 L CB 1.191 43.297 42.059 0.079 0.000 1.224 132 L HN 0.814 nan 8.230 nan 0.000 0.430 133 T N 0.775 115.305 114.554 -0.040 0.000 2.899 133 T HA 0.109 4.435 4.350 -0.041 0.000 0.295 133 T C 0.941 175.667 174.700 0.044 0.000 1.033 133 T CA -0.175 61.928 62.100 0.004 0.000 1.084 133 T CB 0.409 69.218 68.868 -0.099 0.000 0.979 133 T HN 0.498 nan 8.240 nan 0.000 0.532 134 H N 3.239 122.424 119.070 0.192 0.000 2.538 134 H HA 0.066 4.597 4.556 -0.041 0.000 0.286 134 H C -0.215 175.305 175.328 0.321 0.000 1.035 134 H CA -0.004 56.193 56.048 0.249 0.000 1.169 134 H CB -0.187 29.711 29.762 0.227 0.000 1.417 134 H HN 0.806 nan 8.280 nan 0.000 0.567 135 Y N 0.023 120.468 120.300 0.241 0.000 3.689 135 Y HA -0.257 4.271 4.550 -0.036 0.000 0.221 135 Y C -0.161 175.836 175.900 0.160 0.000 1.247 135 Y CA 0.292 58.518 58.100 0.210 0.000 1.671 135 Y CB -1.433 37.108 38.460 0.134 0.000 1.521 135 Y HN 0.438 nan 8.280 nan 0.000 0.632 136 A N -0.408 122.617 122.820 0.342 0.000 2.594 136 A HA 1.024 5.319 4.320 -0.041 0.000 0.291 136 A C -0.978 176.768 177.584 0.269 0.000 1.105 136 A CA -0.223 52.013 52.037 0.333 0.000 0.694 136 A CB 1.333 20.570 19.000 0.394 0.000 1.291 136 A HN 1.276 nan 8.150 nan 0.000 0.410 137 A N 0.005 122.976 122.820 0.251 0.000 2.515 137 A HA 0.782 5.078 4.320 -0.041 0.000 0.296 137 A C -0.968 176.719 177.584 0.171 0.000 1.094 137 A CA -0.467 51.669 52.037 0.165 0.000 0.718 137 A CB 1.622 20.686 19.000 0.107 0.000 1.307 137 A HN 0.867 nan 8.150 nan 0.000 0.408 138 Q N 1.481 121.315 119.800 0.057 0.000 2.322 138 Q HA 0.515 4.830 4.340 -0.041 0.000 0.265 138 Q C -2.659 173.308 176.000 -0.056 0.000 0.985 138 Q CA -2.088 53.692 55.803 -0.037 0.000 0.849 138 Q CB 2.175 30.636 28.738 -0.463 0.000 1.274 138 Q HN 0.525 nan 8.270 nan 0.000 0.449 139 P HA 0.475 nan 4.420 nan 0.000 0.276 139 P C -0.550 176.765 177.300 0.026 0.000 1.244 139 P CA 0.048 63.184 63.100 0.061 0.000 0.801 139 P CB 1.454 33.172 31.700 0.031 0.000 1.006 140 G N -0.776 107.972 108.800 -0.088 0.000 2.427 140 G HA2 0.476 4.411 3.960 -0.041 0.000 0.306 140 G HA3 0.476 4.411 3.960 -0.041 0.000 0.306 140 G C -0.553 173.991 174.900 -0.593 0.000 1.280 140 G CA -0.125 44.844 45.100 -0.218 0.000 0.837 140 G HN 0.519 nan 8.290 nan 0.000 0.482 141 G N -1.419 107.026 108.800 -0.592 0.000 3.839 141 G HA2 0.399 4.335 3.960 -0.041 0.000 0.286 141 G HA3 0.399 4.335 3.960 -0.041 0.000 0.286 141 G C -0.325 174.129 174.900 -0.744 0.000 1.005 141 G CA 0.114 44.783 45.100 -0.718 0.000 0.824 141 G HN 0.329 nan 8.290 nan 0.000 0.489 142 Y N 0.388 120.581 120.300 -0.177 0.000 2.774 142 Y HA 0.350 4.874 4.550 -0.042 0.000 0.305 142 Y C 1.205 177.204 175.900 0.166 0.000 1.067 142 Y CA -1.512 56.595 58.100 0.012 0.000 1.304 142 Y CB -0.028 38.476 38.460 0.073 0.000 1.209 142 Y HN 0.153 nan 8.280 nan 0.000 0.543 143 Y N -0.687 119.707 120.300 0.157 0.000 2.263 143 Y HA -0.130 4.394 4.550 -0.043 0.000 0.292 143 Y C 1.292 177.251 175.900 0.099 0.000 1.130 143 Y CA -0.050 58.140 58.100 0.150 0.000 1.179 143 Y CB -0.695 37.860 38.460 0.159 0.000 0.998 143 Y HN 0.156 nan 8.280 nan 0.000 0.532 144 N N 0.586 119.430 118.700 0.240 0.000 2.365 144 N HA 0.149 4.865 4.740 -0.041 0.000 0.265 144 N C 1.048 176.625 175.510 0.112 0.000 1.288 144 N CA 1.510 54.644 53.050 0.141 0.000 0.869 144 N CB 0.131 38.681 38.487 0.107 0.000 1.071 144 N HN 0.561 nan 8.380 nan 0.000 0.480 145 G N 1.709 110.536 108.800 0.044 0.000 2.176 145 G HA2 -0.294 3.642 3.960 -0.041 0.000 0.232 145 G HA3 -0.294 3.642 3.960 -0.041 0.000 0.232 145 G C 0.866 175.664 174.900 -0.169 0.000 0.986 145 G CA 0.624 45.723 45.100 -0.003 0.000 0.643 145 G HN 0.740 nan 8.290 nan 0.000 0.522 146 T N -1.866 112.559 114.554 -0.215 0.000 3.088 146 T HA 0.207 4.532 4.350 -0.041 0.000 0.259 146 T C 1.943 176.397 174.700 -0.409 0.000 1.122 146 T CA 1.089 62.863 62.100 -0.544 0.000 1.095 146 T CB -0.045 68.737 68.868 -0.142 0.000 0.930 146 T HN 0.408 nan 8.240 nan 0.000 0.508 147 R N 1.061 121.383 120.500 -0.296 0.000 2.240 147 R HA 0.207 4.523 4.340 -0.041 0.000 0.203 147 R C 1.522 177.713 176.300 -0.181 0.000 1.011 147 R CA 0.239 56.088 56.100 -0.419 0.000 1.007 147 R CB -0.250 29.794 30.300 -0.426 0.000 0.911 147 R HN 0.502 nan 8.270 nan 0.000 0.468 148 G N 0.355 109.107 108.800 -0.080 0.000 2.636 148 G HA2 -0.067 3.869 3.960 -0.041 0.000 0.246 148 G HA3 -0.067 3.869 3.960 -0.041 0.000 0.246 148 G C -0.075 174.919 174.900 0.157 0.000 1.216 148 G CA -0.399 44.722 45.100 0.035 0.000 0.854 148 G HN 0.018 nan 8.290 nan 0.000 0.572 149 D N -0.168 120.277 120.400 0.075 0.000 2.259 149 D HA 0.066 4.682 4.640 -0.041 0.000 0.216 149 D C 1.017 177.321 176.300 0.006 0.000 0.961 149 D CA 0.828 54.864 54.000 0.060 0.000 0.878 149 D CB 0.407 41.198 40.800 -0.014 0.000 1.009 149 D HN 0.333 nan 8.370 nan 0.000 0.490 150 R N 0.445 120.867 120.500 -0.130 0.000 2.686 150 R HA 0.498 4.814 4.340 -0.041 0.000 0.286 150 R C -0.760 175.494 176.300 -0.077 0.000 0.969 150 R CA -0.708 55.195 56.100 -0.329 0.000 0.898 150 R CB 1.894 31.538 30.300 -1.094 0.000 1.183 150 R HN 0.067 nan 8.270 nan 0.000 0.456 151 N N -0.631 118.139 118.700 0.117 0.000 3.339 151 N HA 0.116 4.832 4.740 -0.041 0.000 0.275 151 N C -0.779 174.889 175.510 0.265 0.000 1.514 151 N CA -1.028 52.123 53.050 0.170 0.000 0.879 151 N CB 0.773 39.364 38.487 0.174 0.000 1.557 151 N HN 0.301 nan 8.380 nan 0.000 0.524 152 K N -0.445 120.070 120.400 0.190 0.000 2.487 152 K HA 0.343 4.639 4.320 -0.041 0.000 0.192 152 K C 0.574 177.278 176.600 0.173 0.000 1.027 152 K CA 0.447 56.834 56.287 0.167 0.000 1.054 152 K CB -0.214 32.349 32.500 0.105 0.000 0.824 152 K HN 0.411 nan 8.250 nan 0.000 0.510 153 L N -0.432 120.918 121.223 0.211 0.000 2.537 153 L HA 0.152 4.467 4.340 -0.041 0.000 0.224 153 L C 0.774 177.951 176.870 0.513 0.000 1.065 153 L CA -0.336 54.666 54.840 0.270 0.000 0.860 153 L CB 0.215 42.374 42.059 0.166 0.000 1.086 153 L HN -0.031 nan 8.230 nan 0.000 0.482 154 R N 0.363 121.067 120.500 0.340 0.000 2.537 154 R HA 0.013 4.329 4.340 -0.041 0.000 0.281 154 R C -1.007 175.447 176.300 0.257 0.000 0.988 154 R CA 0.711 56.958 56.100 0.244 0.000 1.077 154 R CB 0.014 30.407 30.300 0.155 0.000 0.932 154 R HN 0.069 nan 8.270 nan 0.000 0.409 155 H N 1.771 120.904 119.070 0.105 0.000 2.851 155 H HA 0.320 4.852 4.556 -0.040 0.000 0.372 155 H C -1.275 174.042 175.328 -0.019 0.000 1.158 155 H CA -0.811 55.287 56.048 0.083 0.000 1.159 155 H CB 1.342 31.211 29.762 0.178 0.000 1.757 155 H HN 0.364 nan 8.280 nan 0.000 0.546 156 L N 3.866 125.129 121.223 0.067 0.000 2.360 156 L HA 0.392 4.707 4.340 -0.041 0.000 0.276 156 L C -0.788 176.107 176.870 0.043 0.000 1.121 156 L CA -0.116 54.760 54.840 0.061 0.000 0.845 156 L CB -0.503 41.607 42.059 0.084 0.000 1.143 156 L HN 0.604 nan 8.230 nan 0.000 0.452 157 I N 1.993 122.530 120.570 -0.055 0.000 3.145 157 I HA 0.966 5.111 4.170 -0.041 0.000 0.313 157 I C -0.551 175.494 176.117 -0.120 0.000 1.122 157 I CA -0.407 60.764 61.300 -0.216 0.000 0.987 157 I CB 2.211 39.816 38.000 -0.657 0.000 1.236 157 I HN 0.615 nan 8.210 nan 0.000 0.453 158 S N 1.840 117.398 115.700 -0.237 0.000 2.570 158 S HA 0.925 5.371 4.470 -0.041 0.000 0.270 158 S C -0.857 173.519 174.600 -0.374 0.000 1.149 158 S CA -0.179 57.771 58.200 -0.417 0.000 0.837 158 S CB 1.327 64.156 63.200 -0.618 0.000 1.124 158 S HN 1.891 nan 8.310 nan 0.000 0.465 159 V N -1.159 118.517 119.914 -0.397 0.000 3.160 159 V HA 0.695 4.791 4.120 -0.041 0.000 0.310 159 V C -0.309 175.626 176.094 -0.264 0.000 1.181 159 V CA -1.345 60.795 62.300 -0.266 0.000 1.047 159 V CB 1.521 33.236 31.823 -0.179 0.000 1.068 159 V HN 1.225 nan 8.190 nan 0.000 0.441 160 K N 1.558 121.852 120.400 -0.177 0.000 2.447 160 K HA 0.252 4.548 4.320 -0.041 0.000 0.281 160 K C -0.338 176.207 176.600 -0.091 0.000 1.031 160 K CA -0.503 55.707 56.287 -0.128 0.000 1.019 160 K CB 0.643 33.096 32.500 -0.078 0.000 0.918 160 K HN 0.741 nan 8.250 nan 0.000 0.476 161 L N 5.097 126.269 121.223 -0.084 0.000 2.584 161 L HA 0.069 4.384 4.340 -0.041 0.000 0.272 161 L C 1.031 177.876 176.870 -0.043 0.000 1.195 161 L CA 2.158 56.957 54.840 -0.068 0.000 0.920 161 L CB 0.182 42.193 42.059 -0.080 0.000 1.173 161 L HN 1.002 nan 8.230 nan 0.000 0.489 162 G N 2.833 111.612 108.800 -0.035 0.000 2.255 162 G HA2 -0.170 3.766 3.960 -0.041 0.000 0.196 162 G HA3 -0.170 3.766 3.960 -0.041 0.000 0.196 162 G C 0.189 175.082 174.900 -0.012 0.000 0.998 162 G CA -0.256 44.833 45.100 -0.019 0.000 0.656 162 G HN 0.522 nan 8.290 nan 0.000 0.490 163 K N 1.144 121.532 120.400 -0.019 0.000 2.130 163 K HA 0.566 4.862 4.320 -0.041 0.000 0.268 163 K C 0.537 177.131 176.600 -0.009 0.000 0.983 163 K CA -0.820 55.449 56.287 -0.030 0.000 0.893 163 K CB 1.552 34.018 32.500 -0.057 0.000 1.066 163 K HN 0.167 nan 8.250 nan 0.000 0.450 164 I N 4.547 125.104 120.570 -0.022 0.000 2.533 164 I HA 0.062 4.208 4.170 -0.041 0.000 0.284 164 I C -1.863 174.224 176.117 -0.051 0.000 1.109 164 I CA -2.496 58.801 61.300 -0.004 0.000 1.412 164 I CB 0.127 38.116 38.000 -0.019 0.000 1.396 164 I HN 0.154 nan 8.210 nan 0.000 0.543 165 P HA 0.122 nan 4.420 nan 0.000 0.260 165 P C -0.038 177.191 177.300 -0.118 0.000 1.651 165 P CA -0.136 62.891 63.100 -0.122 0.000 1.139 165 P CB -0.217 31.374 31.700 -0.181 0.000 1.756 166 T N -1.590 112.904 114.554 -0.099 0.000 2.910 166 T HA 0.258 4.583 4.350 -0.041 0.000 0.279 166 T C 1.469 176.139 174.700 -0.051 0.000 0.989 166 T CA -0.685 61.368 62.100 -0.080 0.000 0.968 166 T CB 0.298 69.118 68.868 -0.080 0.000 1.135 166 T HN -0.076 nan 8.240 nan 0.000 0.562 167 V N 1.116 121.020 119.914 -0.017 0.000 2.287 167 V HA -0.165 3.931 4.120 -0.041 0.000 0.248 167 V C 2.733 178.840 176.094 0.021 0.000 1.053 167 V CA 2.182 64.500 62.300 0.030 0.000 1.027 167 V CB -0.983 30.854 31.823 0.024 0.000 0.646 167 V HN 0.914 nan 8.190 nan 0.000 0.447 168 E N -0.347 119.842 120.200 -0.019 0.000 2.170 168 E HA -0.112 4.214 4.350 -0.041 0.000 0.191 168 E C 2.014 178.589 176.600 -0.041 0.000 0.981 168 E CA 0.725 57.106 56.400 -0.030 0.000 0.830 168 E CB -0.165 29.510 29.700 -0.042 0.000 0.775 168 E HN 0.508 nan 8.360 nan 0.000 0.470 169 N N 0.599 119.264 118.700 -0.058 0.000 2.270 169 N HA -0.021 4.695 4.740 -0.041 0.000 0.181 169 N C 0.378 175.832 175.510 -0.094 0.000 1.016 169 N CA 0.440 53.443 53.050 -0.077 0.000 0.870 169 N CB 0.121 38.555 38.487 -0.089 0.000 0.979 169 N HN -0.081 nan 8.380 nan 0.000 0.431 170 S N 0.194 115.839 115.700 -0.093 0.000 2.614 170 S HA 0.336 4.782 4.470 -0.041 0.000 0.265 170 S C 0.227 174.763 174.600 -0.107 0.000 1.303 170 S CA -0.499 57.608 58.200 -0.156 0.000 1.000 170 S CB 1.506 64.555 63.200 -0.253 0.000 0.935 170 S HN 0.163 nan 8.310 nan 0.000 0.551 171 I N 1.067 121.507 120.570 -0.217 0.000 2.509 171 I HA 0.468 4.614 4.170 -0.041 0.000 0.293 171 I C -1.568 174.344 176.117 -0.341 0.000 1.020 171 I CA -0.990 60.182 61.300 -0.214 0.000 1.088 171 I CB 0.894 38.687 38.000 -0.345 0.000 1.267 171 I HN 0.496 nan 8.210 nan 0.000 0.430 172 F N 6.569 126.304 119.950 -0.359 0.000 2.404 172 F HA 0.330 4.826 4.527 -0.051 0.000 0.358 172 F C 1.299 176.948 175.800 -0.251 0.000 1.120 172 F CA -0.335 57.519 58.000 -0.244 0.000 1.144 172 F CB 0.651 39.538 39.000 -0.188 0.000 1.133 172 F HN 0.553 nan 8.300 nan 0.000 0.495 173 H N 3.759 122.843 119.070 0.023 0.000 2.370 173 H HA 0.209 4.742 4.556 -0.038 0.000 0.304 173 H C 0.433 175.803 175.328 0.069 0.000 1.055 173 H CA 1.208 57.190 56.048 -0.111 0.000 1.373 173 H CB 0.568 30.132 29.762 -0.330 0.000 1.423 173 H HN 0.573 nan 8.280 nan 0.000 0.533 174 M N -1.456 118.308 119.600 0.275 0.000 2.853 174 M HA 0.581 5.037 4.480 -0.041 0.000 0.273 174 M C -1.664 174.580 176.300 -0.093 0.000 1.128 174 M CA -0.949 54.486 55.300 0.225 0.000 0.814 174 M CB 2.202 34.956 32.600 0.257 0.000 1.667 174 M HN -0.082 nan 8.290 nan 0.000 0.519 175 A N 1.562 124.143 122.820 -0.399 0.000 2.462 175 A HA 0.813 5.109 4.320 -0.041 0.000 0.243 175 A C 0.044 177.376 177.584 -0.420 0.000 1.076 175 A CA 0.405 51.917 52.037 -0.874 0.000 0.773 175 A CB -0.262 18.440 19.000 -0.498 0.000 1.010 175 A HN 2.001 nan 8.150 nan 0.000 0.493 176 A N 1.945 124.549 122.820 -0.359 0.000 2.585 176 A HA 0.529 4.825 4.320 -0.041 0.000 0.299 176 A C -0.347 177.147 177.584 -0.150 0.000 1.047 176 A CA -0.162 51.685 52.037 -0.315 0.000 0.723 176 A CB 0.174 19.062 19.000 -0.188 0.000 1.275 176 A HN 1.602 nan 8.150 nan 0.000 0.408 177 W N 1.173 122.465 121.300 -0.013 0.000 2.846 177 W HA 0.579 5.214 4.660 -0.041 0.000 0.391 177 W C -0.010 176.526 176.519 0.028 0.000 1.011 177 W CA 0.250 57.594 57.345 -0.002 0.000 1.832 177 W CB 0.290 29.751 29.460 0.003 0.000 1.151 177 W HN 0.949 nan 8.180 nan 0.000 0.582 178 S N 0.448 116.241 115.700 0.155 0.000 2.543 178 S HA 0.699 5.145 4.470 -0.041 0.000 0.273 178 S C -0.588 174.028 174.600 0.027 0.000 1.152 178 S CA 0.022 58.323 58.200 0.168 0.000 0.910 178 S CB 1.334 64.685 63.200 0.252 0.000 1.105 178 S HN 0.315 nan 8.310 nan 0.000 0.465 179 G N 1.179 110.018 108.800 0.066 0.000 2.727 179 G HA2 0.827 4.762 3.960 -0.041 0.000 0.289 179 G HA3 0.827 4.762 3.960 -0.041 0.000 0.289 179 G C -1.107 173.755 174.900 -0.062 0.000 1.418 179 G CA -0.333 44.792 45.100 0.042 0.000 0.818 179 G HN 1.119 nan 8.290 nan 0.000 0.486 180 S N -2.225 113.429 115.700 -0.077 0.000 2.627 180 S HA 0.838 5.284 4.470 -0.041 0.000 0.268 180 S C -1.288 173.237 174.600 -0.125 0.000 1.130 180 S CA 0.477 58.499 58.200 -0.298 0.000 0.819 180 S CB 1.174 64.203 63.200 -0.285 0.000 1.100 180 S HN 2.383 nan 8.310 nan 0.000 0.465 181 A N 0.538 123.266 122.820 -0.154 0.000 2.601 181 A HA 0.884 5.180 4.320 -0.041 0.000 0.291 181 A C -0.936 176.671 177.584 0.037 0.000 1.075 181 A CA -0.133 51.792 52.037 -0.187 0.000 0.671 181 A CB 0.567 19.129 19.000 -0.731 0.000 1.277 181 A HN 2.301 nan 8.150 nan 0.000 0.417 182 c N -0.768 117.913 118.600 0.135 0.000 3.289 182 c HA 0.771 5.317 4.570 -0.041 0.000 0.354 182 c C -0.861 173.273 174.090 0.073 0.000 1.201 182 c CA -0.760 55.689 56.329 0.200 0.000 1.199 182 c CB 0.305 42.876 42.510 0.101 0.000 1.511 182 c HN 1.335 nan 8.230 nan 0.000 0.506 183 H N 0.848 119.759 119.070 -0.264 0.000 2.458 183 H HA 0.556 5.087 4.556 -0.041 0.000 0.330 183 H C 0.645 175.833 175.328 -0.233 0.000 1.111 183 H CA 0.407 56.110 56.048 -0.576 0.000 1.245 183 H CB 1.467 30.563 29.762 -1.110 0.000 1.456 183 H HN 0.837 nan 8.280 nan 0.000 0.488 184 D N 2.138 122.365 120.400 -0.288 0.000 2.349 184 D HA 0.155 4.771 4.640 -0.041 0.000 0.214 184 D C 1.474 177.854 176.300 0.134 0.000 1.063 184 D CA 0.601 54.592 54.000 -0.016 0.000 0.847 184 D CB 0.524 41.366 40.800 0.070 0.000 0.933 184 D HN 0.815 nan 8.370 nan 0.000 0.513 185 G N 0.539 109.396 108.800 0.094 0.000 2.307 185 G HA2 -0.284 3.652 3.960 -0.041 0.000 0.210 185 G HA3 -0.284 3.652 3.960 -0.041 0.000 0.210 185 G C 1.160 176.086 174.900 0.045 0.000 1.005 185 G CA 0.186 45.388 45.100 0.170 0.000 0.634 185 G HN 0.389 nan 8.290 nan 0.000 0.496 186 K N -0.180 120.137 120.400 -0.139 0.000 2.399 186 K HA 0.451 4.747 4.320 -0.041 0.000 0.196 186 K C 0.447 176.856 176.600 -0.319 0.000 1.117 186 K CA 0.798 56.975 56.287 -0.184 0.000 0.965 186 K CB 1.034 33.394 32.500 -0.232 0.000 0.983 186 K HN 0.282 nan 8.250 nan 0.000 0.531 187 E N -0.506 119.288 120.200 -0.676 0.000 2.388 187 E HA 0.168 4.494 4.350 -0.041 0.000 0.280 187 E C -1.979 174.071 176.600 -0.916 0.000 1.019 187 E CA -0.642 55.316 56.400 -0.736 0.000 0.806 187 E CB 0.551 29.817 29.700 -0.723 0.000 1.246 187 E HN 0.022 nan 8.360 nan 0.000 0.443 188 W N 2.002 122.990 121.300 -0.520 0.000 2.266 188 W HA 0.390 5.028 4.660 -0.036 0.000 0.317 188 W C 0.094 176.264 176.519 -0.581 0.000 1.310 188 W CA -0.011 57.055 57.345 -0.465 0.000 1.207 188 W CB 1.371 30.572 29.460 -0.431 0.000 1.199 188 W HN 0.203 nan 8.180 nan 0.000 0.544 189 T N 3.932 118.380 114.554 -0.177 0.000 2.794 189 T HA 0.373 4.698 4.350 -0.041 0.000 0.280 189 T C -1.161 173.353 174.700 -0.310 0.000 0.987 189 T CA -0.434 61.614 62.100 -0.088 0.000 0.993 189 T CB 0.390 69.298 68.868 0.066 0.000 0.939 189 T HN 0.060 nan 8.240 nan 0.000 0.449 190 Y N 2.043 122.370 120.300 0.045 0.000 2.393 190 Y HA 0.675 5.200 4.550 -0.042 0.000 0.341 190 Y C -0.059 175.811 175.900 -0.051 0.000 0.988 190 Y CA -1.201 56.854 58.100 -0.075 0.000 1.078 190 Y CB 1.152 39.531 38.460 -0.136 0.000 1.203 190 Y HN 0.466 nan 8.280 nan 0.000 0.453 191 I N 2.183 122.788 120.570 0.057 0.000 2.498 191 I HA 0.757 4.902 4.170 -0.041 0.000 0.290 191 I C -0.055 176.058 176.117 -0.006 0.000 1.032 191 I CA -0.367 60.940 61.300 0.012 0.000 1.073 191 I CB 2.275 40.250 38.000 -0.042 0.000 1.251 191 I HN 0.782 nan 8.210 nan 0.000 0.426 192 G N 4.945 113.729 108.800 -0.027 0.000 2.731 192 G HA2 0.631 4.567 3.960 -0.041 0.000 0.298 192 G HA3 0.631 4.567 3.960 -0.041 0.000 0.298 192 G C -1.702 173.082 174.900 -0.192 0.000 1.424 192 G CA -0.445 44.600 45.100 -0.092 0.000 1.029 192 G HN 0.297 nan 8.290 nan 0.000 0.518 193 V N 3.022 122.734 119.914 -0.335 0.000 2.417 193 V HA 0.623 4.719 4.120 -0.041 0.000 0.291 193 V C -0.521 174.919 176.094 -1.090 0.000 1.024 193 V CA -0.581 61.389 62.300 -0.550 0.000 0.861 193 V CB 1.248 32.765 31.823 -0.509 0.000 0.985 193 V HN 0.986 nan 8.190 nan 0.000 0.436 194 D N 2.826 122.705 120.400 -0.869 0.000 2.904 194 D HA 0.816 5.432 4.640 -0.041 0.000 0.290 194 D C 0.174 176.300 176.300 -0.289 0.000 1.180 194 D CA 0.010 53.414 54.000 -0.993 0.000 1.065 194 D CB 1.462 41.926 40.800 -0.561 0.000 1.386 194 D HN 1.158 nan 8.370 nan 0.000 0.599 195 G N -0.789 108.056 108.800 0.074 0.000 2.592 195 G HA2 0.130 4.066 3.960 -0.041 0.000 0.684 195 G HA3 0.130 4.066 3.960 -0.041 0.000 0.684 195 G C -2.933 172.171 174.900 0.341 0.000 1.291 195 G CA -0.443 44.763 45.100 0.177 0.000 0.891 195 G HN 0.691 nan 8.290 nan 0.000 0.544 196 P HA 0.439 nan 4.420 nan 0.000 0.278 196 P C 0.650 178.045 177.300 0.158 0.000 1.258 196 P CA -0.242 62.958 63.100 0.167 0.000 0.811 196 P CB 1.162 32.920 31.700 0.098 0.000 1.063 197 E N 1.262 121.504 120.200 0.070 0.000 2.086 197 E HA -0.249 4.077 4.350 -0.041 0.000 0.205 197 E C 1.481 178.104 176.600 0.039 0.000 1.027 197 E CA 2.401 58.810 56.400 0.015 0.000 0.830 197 E CB -0.984 28.699 29.700 -0.028 0.000 0.751 197 E HN 0.725 nan 8.360 nan 0.000 0.456 198 N N -1.282 117.441 118.700 0.037 0.000 2.398 198 N HA -0.035 4.681 4.740 -0.041 0.000 0.188 198 N C 0.342 175.878 175.510 0.042 0.000 1.122 198 N CA 0.211 53.278 53.050 0.028 0.000 0.866 198 N CB 0.309 38.807 38.487 0.017 0.000 0.970 198 N HN -0.092 nan 8.380 nan 0.000 0.462 199 N N 0.378 119.122 118.700 0.073 0.000 2.570 199 N HA 0.200 4.916 4.740 -0.041 0.000 0.261 199 N C -1.064 174.516 175.510 0.117 0.000 1.540 199 N CA -0.220 52.880 53.050 0.084 0.000 0.959 199 N CB 0.713 39.243 38.487 0.072 0.000 1.449 199 N HN 0.354 nan 8.380 nan 0.000 0.519 200 A N 0.372 123.284 122.820 0.154 0.000 2.409 200 A HA 0.489 4.784 4.320 -0.041 0.000 0.246 200 A C -0.247 177.378 177.584 0.067 0.000 1.099 200 A CA 0.143 52.286 52.037 0.176 0.000 0.789 200 A CB 0.323 19.532 19.000 0.349 0.000 1.053 200 A HN 0.424 nan 8.150 nan 0.000 0.503 201 L N 0.218 121.422 121.223 -0.032 0.000 2.476 201 L HA 0.561 4.876 4.340 -0.041 0.000 0.269 201 L C -0.926 175.861 176.870 -0.138 0.000 0.965 201 L CA -0.274 54.511 54.840 -0.091 0.000 0.845 201 L CB 1.725 43.723 42.059 -0.103 0.000 1.259 201 L HN 0.740 nan 8.230 nan 0.000 0.403 202 L N 5.008 126.181 121.223 -0.083 0.000 2.326 202 L HA 0.533 4.849 4.340 -0.041 0.000 0.278 202 L C -0.794 176.043 176.870 -0.055 0.000 1.092 202 L CA -0.091 54.707 54.840 -0.070 0.000 0.810 202 L CB 0.443 42.504 42.059 0.002 0.000 1.153 202 L HN 0.644 nan 8.230 nan 0.000 0.439 203 K N 6.469 126.842 120.400 -0.045 0.000 2.378 203 K HA 0.586 4.882 4.320 -0.041 0.000 0.252 203 K C -1.376 175.259 176.600 0.058 0.000 0.931 203 K CA -0.632 55.662 56.287 0.011 0.000 0.794 203 K CB 2.530 35.040 32.500 0.016 0.000 1.181 203 K HN 0.510 nan 8.250 nan 0.000 0.425 204 I N 2.149 122.776 120.570 0.096 0.000 2.465 204 I HA 0.351 4.497 4.170 -0.041 0.000 0.291 204 I C -0.660 175.544 176.117 0.146 0.000 1.014 204 I CA -0.831 60.528 61.300 0.099 0.000 1.093 204 I CB 2.038 40.071 38.000 0.054 0.000 1.267 204 I HN 0.444 nan 8.210 nan 0.000 0.431 205 K N 5.536 126.025 120.400 0.148 0.000 2.426 205 K HA 0.388 4.684 4.320 -0.041 0.000 0.254 205 K C -1.966 174.784 176.600 0.249 0.000 0.936 205 K CA -0.597 55.746 56.287 0.094 0.000 0.801 205 K CB 1.843 34.292 32.500 -0.085 0.000 1.139 205 K HN 0.495 nan 8.250 nan 0.000 0.424 206 Y N 4.552 124.885 120.300 0.056 0.000 2.388 206 Y HA 0.356 4.884 4.550 -0.037 0.000 0.328 206 Y C 0.624 176.591 175.900 0.112 0.000 0.963 206 Y CA 0.758 58.901 58.100 0.071 0.000 1.240 206 Y CB 1.064 39.543 38.460 0.031 0.000 1.118 206 Y HN 1.014 nan 8.280 nan 0.000 0.484 207 G N 4.728 113.503 108.800 -0.042 0.000 2.601 207 G HA2 -0.346 3.589 3.960 -0.041 0.000 0.306 207 G HA3 -0.346 3.589 3.960 -0.041 0.000 0.306 207 G C 0.897 175.881 174.900 0.140 0.000 1.172 207 G CA 0.805 45.950 45.100 0.075 0.000 0.966 207 G HN 0.500 nan 8.290 nan 0.000 0.542 208 E N 1.462 121.687 120.200 0.043 0.000 2.415 208 E HA 0.459 4.785 4.350 -0.041 0.000 0.197 208 E C 1.435 177.973 176.600 -0.103 0.000 1.007 208 E CA 0.774 57.161 56.400 -0.021 0.000 0.890 208 E CB 0.335 30.042 29.700 0.011 0.000 0.891 208 E HN 0.928 nan 8.360 nan 0.000 0.496 209 A N 1.136 123.936 122.820 -0.033 0.000 2.320 209 A HA 0.354 4.650 4.320 -0.041 0.000 0.287 209 A C -0.808 176.721 177.584 -0.091 0.000 1.181 209 A CA -0.373 51.660 52.037 -0.007 0.000 0.831 209 A CB -0.200 18.858 19.000 0.096 0.000 1.102 209 A HN -0.014 nan 8.150 nan 0.000 0.513 210 Y N 1.803 122.168 120.300 0.108 0.000 2.465 210 Y HA 0.225 4.751 4.550 -0.041 0.000 0.331 210 Y C 1.771 177.721 175.900 0.083 0.000 1.102 210 Y CA 0.988 59.144 58.100 0.093 0.000 1.358 210 Y CB 0.764 39.261 38.460 0.063 0.000 1.213 210 Y HN 0.798 nan 8.280 nan 0.000 0.525 211 T N -2.758 111.908 114.554 0.186 0.000 2.964 211 T HA 0.241 4.566 4.350 -0.041 0.000 0.250 211 T C -0.091 174.657 174.700 0.081 0.000 0.982 211 T CA 0.110 62.279 62.100 0.116 0.000 0.959 211 T CB 0.564 69.482 68.868 0.083 0.000 1.141 211 T HN 0.484 nan 8.240 nan 0.000 0.494 212 D N 0.536 120.986 120.400 0.083 0.000 2.671 212 D HA 0.519 5.135 4.640 -0.041 0.000 0.273 212 D C -1.469 174.859 176.300 0.047 0.000 1.264 212 D CA -0.008 54.026 54.000 0.056 0.000 0.788 212 D CB 2.178 42.998 40.800 0.033 0.000 1.324 212 D HN 0.366 nan 8.370 nan 0.000 0.424 213 T N -1.791 112.778 114.554 0.026 0.000 2.868 213 T HA 0.644 4.969 4.350 -0.041 0.000 0.306 213 T C -1.554 173.149 174.700 0.006 0.000 1.224 213 T CA -0.667 61.417 62.100 -0.027 0.000 1.012 213 T CB 1.475 70.257 68.868 -0.143 0.000 1.221 213 T HN 0.318 nan 8.240 nan 0.000 0.499 214 Y N 0.973 121.168 120.300 -0.175 0.000 2.462 214 Y HA 0.538 5.063 4.550 -0.041 0.000 0.346 214 Y C -0.237 175.552 175.900 -0.184 0.000 0.976 214 Y CA -0.818 57.215 58.100 -0.112 0.000 1.044 214 Y CB 1.649 40.099 38.460 -0.017 0.000 1.230 214 Y HN 0.799 nan 8.280 nan 0.000 0.455 215 H N 2.330 121.235 119.070 -0.274 0.000 2.472 215 H HA 0.192 4.724 4.556 -0.040 0.000 0.335 215 H C -0.231 175.084 175.328 -0.022 0.000 1.136 215 H CA -0.452 55.522 56.048 -0.124 0.000 1.264 215 H CB 2.077 31.750 29.762 -0.148 0.000 1.486 215 H HN 0.604 nan 8.280 nan 0.000 0.517 216 S N 1.855 117.646 115.700 0.152 0.000 2.563 216 S HA -0.081 4.364 4.470 -0.041 0.000 0.294 216 S C 0.615 175.273 174.600 0.095 0.000 1.279 216 S CA 0.026 58.274 58.200 0.079 0.000 1.069 216 S CB -0.158 63.070 63.200 0.047 0.000 0.828 216 S HN 0.648 nan 8.310 nan 0.000 0.497 217 Y N 2.448 122.805 120.300 0.096 0.000 2.453 217 Y HA 0.678 5.203 4.550 -0.041 0.000 0.247 217 Y C 1.117 177.054 175.900 0.063 0.000 1.124 217 Y CA 0.031 58.176 58.100 0.076 0.000 1.243 217 Y CB -0.182 38.353 38.460 0.125 0.000 1.213 217 Y HN 0.586 nan 8.280 nan 0.000 0.523 218 A N 0.339 123.004 122.820 -0.257 0.000 2.508 218 A HA 0.272 4.567 4.320 -0.041 0.000 0.250 218 A C 0.402 177.932 177.584 -0.090 0.000 1.208 218 A CA 0.003 51.969 52.037 -0.118 0.000 0.960 218 A CB -0.611 18.289 19.000 -0.166 0.000 1.099 218 A HN 0.449 nan 8.150 nan 0.000 0.542 219 N N 0.124 118.772 118.700 -0.086 0.000 2.735 219 N HA -0.170 4.545 4.740 -0.041 0.000 0.248 219 N C -0.579 174.912 175.510 -0.031 0.000 1.083 219 N CA 1.004 54.035 53.050 -0.032 0.000 0.703 219 N CB -0.991 37.492 38.487 -0.008 0.000 1.005 219 N HN 0.432 nan 8.380 nan 0.000 0.550 220 N N 0.783 119.450 118.700 -0.055 0.000 2.701 220 N HA 0.282 4.998 4.740 -0.041 0.000 0.258 220 N C -0.818 174.671 175.510 -0.035 0.000 1.262 220 N CA -0.442 52.584 53.050 -0.040 0.000 0.780 220 N CB 0.264 38.724 38.487 -0.044 0.000 1.380 220 N HN 0.269 nan 8.380 nan 0.000 0.548 221 I N 1.098 121.672 120.570 0.007 0.000 7.316 221 I HA -0.333 3.812 4.170 -0.041 0.000 0.126 221 I C 0.093 176.279 176.117 0.115 0.000 1.806 221 I CA 0.021 61.356 61.300 0.058 0.000 2.125 221 I CB -0.837 37.136 38.000 -0.044 0.000 3.572 221 I HN 0.394 nan 8.210 nan 0.000 0.196 222 L N 4.366 125.668 121.223 0.132 0.000 2.559 222 L HA 0.278 4.594 4.340 -0.041 0.000 0.282 222 L C 0.609 177.605 176.870 0.210 0.000 1.232 222 L CA 1.223 56.122 54.840 0.098 0.000 0.885 222 L CB 0.317 42.424 42.059 0.081 0.000 1.131 222 L HN 0.459 nan 8.230 nan 0.000 0.498 223 R N 1.973 122.554 120.500 0.134 0.000 2.680 223 R HA 0.619 4.934 4.340 -0.041 0.000 0.269 223 R C -1.014 175.329 176.300 0.071 0.000 1.026 223 R CA -0.368 55.832 56.100 0.166 0.000 0.889 223 R CB 1.997 32.378 30.300 0.135 0.000 1.241 223 R HN 0.794 nan 8.270 nan 0.000 0.463 224 T N -0.760 113.829 114.554 0.058 0.000 2.693 224 T HA 0.194 4.519 4.350 -0.041 0.000 0.278 224 T C 0.365 175.050 174.700 -0.025 0.000 0.994 224 T CA -0.384 61.704 62.100 -0.020 0.000 1.033 224 T CB 1.661 70.492 68.868 -0.062 0.000 1.342 224 T HN 0.590 nan 8.240 nan 0.000 0.538 225 Q N 0.073 119.817 119.800 -0.093 0.000 2.170 225 Q HA -0.046 4.270 4.340 -0.041 0.000 0.203 225 Q C -0.113 175.827 176.000 -0.100 0.000 0.976 225 Q CA 1.261 56.998 55.803 -0.109 0.000 0.858 225 Q CB 0.064 28.701 28.738 -0.168 0.000 0.907 225 Q HN 0.588 nan 8.270 nan 0.000 0.433 226 E N -0.220 119.896 120.200 -0.139 0.000 2.637 226 E HA -0.175 4.150 4.350 -0.041 0.000 0.265 226 E C -0.562 175.781 176.600 -0.429 0.000 1.073 226 E CA 1.165 57.502 56.400 -0.105 0.000 0.778 226 E CB -2.209 27.614 29.700 0.205 0.000 1.362 226 E HN 0.463 nan 8.360 nan 0.000 0.413 227 S N -2.702 112.479 115.700 -0.864 0.000 2.661 227 S HA 0.737 5.182 4.470 -0.041 0.000 0.268 227 S C -0.381 173.671 174.600 -0.913 0.000 1.162 227 S CA -0.626 56.943 58.200 -1.052 0.000 0.817 227 S CB 1.648 64.700 63.200 -0.246 0.000 1.141 227 S HN 0.687 nan 8.310 nan 0.000 0.477 228 A N 0.767 123.342 122.820 -0.408 0.000 2.520 228 A HA 0.483 4.778 4.320 -0.041 0.000 0.245 228 A C 1.050 178.590 177.584 -0.072 0.000 1.072 228 A CA -0.089 51.894 52.037 -0.091 0.000 0.761 228 A CB -1.548 17.576 19.000 0.207 0.000 1.004 228 A HN 1.631 nan 8.150 nan 0.000 0.499 229 c N 2.076 120.640 118.600 -0.059 0.000 2.711 229 c HA 0.503 5.048 4.570 -0.041 0.000 0.306 229 c C 0.329 174.446 174.090 0.045 0.000 1.479 229 c CA -1.259 55.062 56.329 -0.013 0.000 2.271 229 c CB -0.221 42.275 42.510 -0.023 0.000 2.155 229 c HN 0.798 nan 8.230 nan 0.000 0.674 230 N N -0.551 118.178 118.700 0.049 0.000 2.430 230 N HA 0.409 5.125 4.740 -0.041 0.000 0.290 230 N C -1.699 173.950 175.510 0.232 0.000 1.063 230 N CA -0.139 52.962 53.050 0.086 0.000 0.883 230 N CB 1.790 40.125 38.487 -0.252 0.000 1.465 230 N HN 0.753 nan 8.380 nan 0.000 0.493 231 c N 2.622 121.406 118.600 0.307 0.000 2.351 231 c HA 0.649 5.194 4.570 -0.041 0.000 0.326 231 c C 0.458 174.637 174.090 0.150 0.000 1.272 231 c CA -0.801 55.636 56.329 0.180 0.000 1.650 231 c CB 0.084 42.606 42.510 0.019 0.000 2.257 231 c HN 0.669 nan 8.230 nan 0.000 0.505 232 I N 2.094 122.689 120.570 0.042 0.000 2.569 232 I HA 0.576 4.721 4.170 -0.041 0.000 0.290 232 I C 0.847 176.692 176.117 -0.453 0.000 1.088 232 I CA 0.373 61.516 61.300 -0.262 0.000 1.047 232 I CB 1.512 39.449 38.000 -0.105 0.000 1.237 232 I HN 0.940 nan 8.210 nan 0.000 0.421 233 G N 4.753 113.001 108.800 -0.921 0.000 2.361 233 G HA2 -0.179 3.756 3.960 -0.041 0.000 0.294 233 G HA3 -0.179 3.756 3.960 -0.041 0.000 0.294 233 G C 1.025 175.284 174.900 -1.068 0.000 1.004 233 G CA 0.621 45.260 45.100 -0.768 0.000 0.870 233 G HN 2.006 nan 8.290 nan 0.000 0.510 234 G N -1.627 106.500 108.800 -1.123 0.000 2.176 234 G HA2 -0.293 3.642 3.960 -0.041 0.000 0.253 234 G HA3 -0.293 3.642 3.960 -0.041 0.000 0.253 234 G C 0.121 174.503 174.900 -0.864 0.000 0.979 234 G CA 0.373 44.497 45.100 -1.628 0.000 0.641 234 G HN 1.004 nan 8.290 nan 0.000 0.530 235 N N 0.448 118.805 118.700 -0.572 0.000 2.425 235 N HA 0.484 5.200 4.740 -0.041 0.000 0.268 235 N C -0.219 175.071 175.510 -0.366 0.000 0.991 235 N CA 0.109 52.883 53.050 -0.460 0.000 0.931 235 N CB 1.322 39.579 38.487 -0.384 0.000 1.130 235 N HN 0.238 nan 8.380 nan 0.000 0.493 236 c N 2.759 121.124 118.600 -0.391 0.000 2.319 236 c HA 0.478 5.024 4.570 -0.041 0.000 0.335 236 c C -0.173 173.713 174.090 -0.341 0.000 1.274 236 c CA -0.803 55.393 56.329 -0.223 0.000 1.806 236 c CB -0.990 41.438 42.510 -0.136 0.000 2.329 236 c HN 0.565 nan 8.230 nan 0.000 0.524 237 Y N 2.375 122.648 120.300 -0.046 0.000 2.352 237 Y HA 0.688 5.214 4.550 -0.041 0.000 0.339 237 Y C -0.074 175.842 175.900 0.027 0.000 0.992 237 Y CA -0.762 57.328 58.100 -0.016 0.000 1.100 237 Y CB 1.199 39.630 38.460 -0.049 0.000 1.192 237 Y HN 0.537 nan 8.280 nan 0.000 0.458 238 L N 5.019 126.353 121.223 0.185 0.000 2.438 238 L HA 0.519 4.835 4.340 -0.041 0.000 0.270 238 L C -1.030 175.772 176.870 -0.114 0.000 0.972 238 L CA -0.815 54.045 54.840 0.032 0.000 0.831 238 L CB 1.688 43.701 42.059 -0.076 0.000 1.273 238 L HN 0.706 nan 8.230 nan 0.000 0.405 239 M N 6.459 125.855 119.600 -0.339 0.000 2.235 239 M HA 0.501 4.957 4.480 -0.041 0.000 0.351 239 M C -0.949 175.101 176.300 -0.417 0.000 1.178 239 M CA -0.315 54.480 55.300 -0.842 0.000 1.143 239 M CB 0.819 32.937 32.600 -0.803 0.000 1.530 239 M HN 0.731 nan 8.290 nan 0.000 0.461 240 I N 0.518 120.867 120.570 -0.370 0.000 3.042 240 I HA 0.762 4.907 4.170 -0.041 0.000 0.310 240 I C -0.867 175.226 176.117 -0.040 0.000 1.117 240 I CA -0.611 60.606 61.300 -0.138 0.000 1.003 240 I CB 2.538 40.504 38.000 -0.056 0.000 1.228 240 I HN 0.607 nan 8.210 nan 0.000 0.443 241 T N 0.774 115.350 114.554 0.037 0.000 2.841 241 T HA 0.517 4.843 4.350 -0.041 0.000 0.296 241 T C -2.053 172.641 174.700 -0.010 0.000 1.166 241 T CA -0.212 61.935 62.100 0.078 0.000 1.007 241 T CB 1.856 70.740 68.868 0.027 0.000 1.253 241 T HN 0.900 nan 8.240 nan 0.000 0.511 242 D N -0.843 119.486 120.400 -0.118 0.000 2.769 242 D HA 0.618 5.234 4.640 -0.041 0.000 0.219 242 D C -0.368 175.808 176.300 -0.207 0.000 1.245 242 D CA 0.940 54.765 54.000 -0.291 0.000 0.801 242 D CB 1.718 42.015 40.800 -0.839 0.000 1.598 242 D HN 1.077 nan 8.370 nan 0.000 0.485 243 G N 0.551 109.260 108.800 -0.151 0.000 2.359 243 G HA2 0.308 4.244 3.960 -0.041 0.000 0.303 243 G HA3 0.308 4.244 3.960 -0.041 0.000 0.303 243 G C -1.113 173.739 174.900 -0.080 0.000 1.293 243 G CA -0.185 44.851 45.100 -0.107 0.000 0.964 243 G HN 0.562 nan 8.290 nan 0.000 0.531 244 S N -0.180 115.485 115.700 -0.059 0.000 2.528 244 S HA 0.523 4.968 4.470 -0.041 0.000 0.277 244 S C 1.715 176.321 174.600 0.010 0.000 1.297 244 S CA 0.894 59.080 58.200 -0.023 0.000 1.052 244 S CB 0.921 64.118 63.200 -0.006 0.000 0.917 244 S HN 2.081 nan 8.310 nan 0.000 0.492 245 A N 4.287 127.128 122.820 0.035 0.000 2.125 245 A HA 0.012 4.307 4.320 -0.041 0.000 0.219 245 A C 2.090 179.733 177.584 0.098 0.000 1.156 245 A CA 1.650 53.747 52.037 0.099 0.000 0.671 245 A CB -0.415 18.613 19.000 0.046 0.000 0.794 245 A HN 0.734 nan 8.150 nan 0.000 0.459 246 S N -2.134 113.587 115.700 0.035 0.000 2.512 246 S HA 0.392 4.838 4.470 -0.041 0.000 0.216 246 S C 1.069 175.626 174.600 -0.071 0.000 1.006 246 S CA 0.334 58.510 58.200 -0.040 0.000 0.915 246 S CB 0.481 63.658 63.200 -0.038 0.000 0.824 246 S HN 0.784 nan 8.310 nan 0.000 0.497 247 G N 1.048 109.856 108.800 0.015 0.000 3.340 247 G HA2 0.470 4.406 3.960 -0.041 0.000 0.176 247 G HA3 0.470 4.406 3.960 -0.041 0.000 0.176 247 G C -0.801 174.196 174.900 0.162 0.000 1.103 247 G CA -0.537 44.599 45.100 0.061 0.000 0.779 247 G HN 0.137 nan 8.290 nan 0.000 0.673 248 I N 1.774 122.426 120.570 0.136 0.000 2.471 248 I HA 0.387 4.532 4.170 -0.041 0.000 0.286 248 I C -0.249 175.795 176.117 -0.121 0.000 1.079 248 I CA 0.094 61.443 61.300 0.081 0.000 1.398 248 I CB 0.568 38.620 38.000 0.086 0.000 1.403 248 I HN 0.055 nan 8.210 nan 0.000 0.530 249 S N 5.432 120.949 115.700 -0.305 0.000 2.496 249 S HA 0.184 4.630 4.470 -0.041 0.000 0.221 249 S C -0.156 174.368 174.600 -0.127 0.000 1.260 249 S CA -0.705 57.307 58.200 -0.314 0.000 1.181 249 S CB 0.751 63.591 63.200 -0.601 0.000 1.136 249 S HN 0.595 nan 8.310 nan 0.000 0.467 250 E N 2.461 122.684 120.200 0.037 0.000 2.105 250 E HA 0.275 4.601 4.350 -0.041 0.000 0.285 250 E C 0.445 177.164 176.600 0.199 0.000 1.055 250 E CA -0.593 55.878 56.400 0.119 0.000 0.843 250 E CB 0.345 30.129 29.700 0.139 0.000 1.067 250 E HN 0.779 nan 8.360 nan 0.000 0.398 251 C N 4.027 123.410 119.300 0.139 0.000 2.656 251 C HA 0.554 4.990 4.460 -0.041 0.000 0.391 251 C C 0.179 175.230 174.990 0.101 0.000 1.300 251 C CA -0.662 58.424 59.018 0.113 0.000 2.302 251 C CB 0.092 27.836 27.740 0.007 0.000 2.655 251 C HN 0.821 nan 8.230 nan 0.000 0.656 252 R N 1.044 121.547 120.500 0.006 0.000 2.930 252 R HA 0.751 5.066 4.340 -0.041 0.000 0.257 252 R C -1.571 174.588 176.300 -0.234 0.000 1.107 252 R CA -0.515 55.558 56.100 -0.044 0.000 0.999 252 R CB 1.171 31.389 30.300 -0.137 0.000 1.209 252 R HN 0.684 nan 8.270 nan 0.000 0.486 253 F N 0.744 120.610 119.950 -0.140 0.000 2.520 253 F HA 0.462 4.965 4.527 -0.041 0.000 0.322 253 F C -0.306 175.368 175.800 -0.210 0.000 1.103 253 F CA -0.809 57.115 58.000 -0.126 0.000 0.926 253 F CB 1.627 40.596 39.000 -0.051 0.000 1.154 253 F HN 0.015 nan 8.300 nan 0.000 0.453 254 L N 3.087 124.264 121.223 -0.077 0.000 2.322 254 L HA 0.495 4.810 4.340 -0.041 0.000 0.279 254 L C -0.373 176.424 176.870 -0.122 0.000 1.036 254 L CA -0.935 53.798 54.840 -0.178 0.000 0.807 254 L CB 1.848 43.736 42.059 -0.284 0.000 1.226 254 L HN 0.523 nan 8.230 nan 0.000 0.433 255 K N 4.057 124.333 120.400 -0.206 0.000 2.293 255 K HA 0.588 4.883 4.320 -0.041 0.000 0.267 255 K C -1.189 175.204 176.600 -0.344 0.000 1.010 255 K CA -0.385 55.657 56.287 -0.408 0.000 0.875 255 K CB 0.847 33.111 32.500 -0.393 0.000 1.106 255 K HN 0.509 nan 8.250 nan 0.000 0.450 256 I N 4.098 124.446 120.570 -0.371 0.000 2.406 256 I HA 0.403 4.548 4.170 -0.041 0.000 0.290 256 I C -0.335 175.595 176.117 -0.312 0.000 0.999 256 I CA -0.874 60.263 61.300 -0.273 0.000 1.124 256 I CB 1.903 39.782 38.000 -0.201 0.000 1.289 256 I HN 0.513 nan 8.210 nan 0.000 0.441 257 R N 5.256 125.582 120.500 -0.291 0.000 2.476 257 R HA 0.324 4.639 4.340 -0.041 0.000 0.305 257 R C -0.471 175.607 176.300 -0.370 0.000 0.965 257 R CA -0.386 55.514 56.100 -0.333 0.000 0.867 257 R CB 0.979 31.102 30.300 -0.295 0.000 1.176 257 R HN 0.674 nan 8.270 nan 0.000 0.447 258 E N 2.757 122.642 120.200 -0.525 0.000 2.238 258 E HA -0.283 4.042 4.350 -0.041 0.000 0.219 258 E C 0.519 176.575 176.600 -0.906 0.000 1.275 258 E CA 0.954 56.753 56.400 -1.001 0.000 0.714 258 E CB -1.034 28.373 29.700 -0.490 0.000 1.154 258 E HN 1.146 nan 8.360 nan 0.000 0.363 259 G N -0.415 108.006 108.800 -0.633 0.000 2.175 259 G HA2 -0.347 3.589 3.960 -0.041 0.000 0.244 259 G HA3 -0.347 3.589 3.960 -0.041 0.000 0.244 259 G C 0.217 175.034 174.900 -0.138 0.000 0.982 259 G CA 0.362 45.309 45.100 -0.255 0.000 0.641 259 G HN 0.300 nan 8.290 nan 0.000 0.527 260 R N -0.538 119.856 120.500 -0.176 0.000 2.711 260 R HA 0.697 5.013 4.340 -0.041 0.000 0.284 260 R C -0.147 176.085 176.300 -0.112 0.000 0.968 260 R CA -0.974 55.063 56.100 -0.104 0.000 0.924 260 R CB 1.584 31.834 30.300 -0.084 0.000 1.162 260 R HN 0.190 nan 8.270 nan 0.000 0.465 261 I N 3.945 124.475 120.570 -0.067 0.000 2.371 261 I HA 0.114 4.260 4.170 -0.041 0.000 0.290 261 I C 1.352 177.426 176.117 -0.071 0.000 1.028 261 I CA 0.189 61.443 61.300 -0.076 0.000 1.345 261 I CB 0.933 38.921 38.000 -0.019 0.000 1.407 261 I HN 0.693 nan 8.210 nan 0.000 0.501 262 I N 2.367 122.871 120.570 -0.109 0.000 4.227 262 I HA 0.427 4.573 4.170 -0.041 0.000 0.334 262 I C 0.294 176.363 176.117 -0.081 0.000 1.341 262 I CA -0.115 61.130 61.300 -0.091 0.000 1.123 262 I CB 0.293 38.225 38.000 -0.114 0.000 1.097 262 I HN 0.414 nan 8.210 nan 0.000 0.399 263 K N 1.718 122.057 120.400 -0.102 0.000 2.557 263 K HA 0.416 4.712 4.320 -0.041 0.000 0.261 263 K C -1.409 175.105 176.600 -0.145 0.000 0.932 263 K CA -0.448 55.781 56.287 -0.097 0.000 0.829 263 K CB 2.368 34.817 32.500 -0.085 0.000 1.358 263 K HN 0.104 nan 8.250 nan 0.000 0.430 264 E N 3.328 123.413 120.200 -0.192 0.000 2.197 264 E HA 0.366 4.691 4.350 -0.041 0.000 0.281 264 E C -0.661 175.590 176.600 -0.581 0.000 0.995 264 E CA -0.515 55.651 56.400 -0.390 0.000 0.808 264 E CB 1.629 31.058 29.700 -0.452 0.000 1.093 264 E HN 0.334 nan 8.360 nan 0.000 0.394 265 I N 3.579 123.842 120.570 -0.511 0.000 2.389 265 I HA 0.263 4.408 4.170 -0.041 0.000 0.288 265 I C -0.961 174.925 176.117 -0.386 0.000 0.999 265 I CA -0.780 60.300 61.300 -0.366 0.000 1.129 265 I CB 0.665 38.622 38.000 -0.070 0.000 1.288 265 I HN 0.382 nan 8.210 nan 0.000 0.444 266 F N 6.678 126.659 119.950 0.051 0.000 2.371 266 F HA 0.475 4.978 4.527 -0.040 0.000 0.363 266 F C -2.040 173.796 175.800 0.061 0.000 1.122 266 F CA -2.643 55.381 58.000 0.041 0.000 1.129 266 F CB 0.038 39.042 39.000 0.007 0.000 1.173 266 F HN 0.216 nan 8.300 nan 0.000 0.489 267 P HA 0.249 nan 4.420 nan 0.000 0.272 267 P C -0.145 177.239 177.300 0.140 0.000 1.230 267 P CA -0.359 62.847 63.100 0.176 0.000 0.788 267 P CB 0.765 32.592 31.700 0.211 0.000 0.949 268 T N -2.050 112.561 114.554 0.096 0.000 2.949 268 T HA 0.724 5.050 4.350 -0.041 0.000 0.287 268 T C 0.503 175.212 174.700 0.015 0.000 1.034 268 T CA -0.001 62.131 62.100 0.054 0.000 1.018 268 T CB 1.449 70.343 68.868 0.042 0.000 1.135 268 T HN 0.754 nan 8.240 nan 0.000 0.532 269 G N 1.056 109.843 108.800 -0.022 0.000 2.545 269 G HA2 -0.173 3.762 3.960 -0.041 0.000 0.240 269 G HA3 -0.173 3.762 3.960 -0.041 0.000 0.240 269 G C -0.252 174.607 174.900 -0.067 0.000 1.172 269 G CA -0.331 44.722 45.100 -0.078 0.000 0.949 269 G HN 0.872 nan 8.290 nan 0.000 0.574 270 R N 1.687 122.128 120.500 -0.098 0.000 2.441 270 R HA 0.347 4.662 4.340 -0.041 0.000 0.300 270 R C 1.419 177.724 176.300 0.009 0.000 1.284 270 R CA 0.846 56.910 56.100 -0.060 0.000 1.069 270 R CB -0.209 30.037 30.300 -0.091 0.000 1.087 270 R HN 1.257 nan 8.270 nan 0.000 0.519 271 V N 1.071 121.001 119.914 0.027 0.000 3.556 271 V HA 0.134 4.229 4.120 -0.041 0.000 0.287 271 V C 2.018 178.163 176.094 0.084 0.000 1.422 271 V CA -0.071 62.270 62.300 0.069 0.000 1.038 271 V CB 0.004 31.869 31.823 0.071 0.000 0.850 271 V HN 0.472 nan 8.190 nan 0.000 0.437 272 K N 1.103 121.543 120.400 0.068 0.000 2.081 272 K HA -0.292 4.004 4.320 -0.041 0.000 0.222 272 K C 0.654 177.395 176.600 0.236 0.000 1.055 272 K CA 2.581 58.928 56.287 0.100 0.000 0.954 272 K CB -0.245 32.259 32.500 0.007 0.000 0.732 272 K HN 0.805 nan 8.250 nan 0.000 0.458 273 H N -1.345 117.827 119.070 0.169 0.000 3.240 273 H HA 0.224 4.755 4.556 -0.041 0.000 0.329 273 H C -1.831 173.564 175.328 0.112 0.000 1.024 273 H CA -0.655 55.493 56.048 0.166 0.000 1.487 273 H CB 1.683 31.581 29.762 0.226 0.000 1.909 273 H HN 0.008 nan 8.280 nan 0.000 0.465 274 T N 5.427 120.158 114.554 0.296 0.000 2.937 274 T HA 0.284 4.610 4.350 -0.041 0.000 0.297 274 T C -1.010 173.796 174.700 0.176 0.000 0.991 274 T CA -0.966 61.269 62.100 0.225 0.000 0.990 274 T CB 1.447 70.404 68.868 0.148 0.000 0.991 274 T HN 0.623 nan 8.240 nan 0.000 0.440 275 E N 1.406 121.703 120.200 0.162 0.000 2.416 275 E HA 0.478 4.804 4.350 -0.041 0.000 0.273 275 E C -0.910 175.712 176.600 0.038 0.000 0.935 275 E CA -1.288 55.168 56.400 0.094 0.000 0.784 275 E CB 1.660 31.437 29.700 0.128 0.000 1.301 275 E HN 0.635 nan 8.360 nan 0.000 0.454 276 E N -0.212 119.995 120.200 0.012 0.000 2.228 276 E HA -0.200 4.125 4.350 -0.041 0.000 0.213 276 E C -0.711 175.880 176.600 -0.014 0.000 1.282 276 E CA 0.158 56.547 56.400 -0.018 0.000 0.707 276 E CB -1.747 27.915 29.700 -0.063 0.000 1.150 276 E HN 0.413 nan 8.360 nan 0.000 0.362 277 c N 1.152 119.750 118.600 -0.004 0.000 2.596 277 c HA 0.053 4.599 4.570 -0.041 0.000 0.414 277 c C 1.297 175.419 174.090 0.054 0.000 1.396 277 c CA 0.062 56.414 56.329 0.038 0.000 1.698 277 c CB -0.273 42.279 42.510 0.070 0.000 2.572 277 c HN 0.309 nan 8.230 nan 0.000 0.604 278 T N 4.000 118.620 114.554 0.110 0.000 2.738 278 T HA 0.354 4.680 4.350 -0.041 0.000 0.298 278 T C -0.050 174.781 174.700 0.219 0.000 0.962 278 T CA -0.237 61.966 62.100 0.171 0.000 0.972 278 T CB 0.076 69.091 68.868 0.245 0.000 0.928 278 T HN 0.791 nan 8.240 nan 0.000 0.474 279 c N 2.867 121.548 118.600 0.135 0.000 2.529 279 c HA 1.021 5.567 4.570 -0.041 0.000 0.329 279 c C 0.997 175.093 174.090 0.010 0.000 1.194 279 c CA -0.574 55.810 56.329 0.092 0.000 1.779 279 c CB 1.132 43.673 42.510 0.053 0.000 2.322 279 c HN 1.099 nan 8.230 nan 0.000 0.500 280 G N 0.167 108.956 108.800 -0.017 0.000 2.645 280 G HA2 0.664 4.600 3.960 -0.041 0.000 0.292 280 G HA3 0.664 4.600 3.960 -0.041 0.000 0.292 280 G C -1.656 173.106 174.900 -0.230 0.000 1.415 280 G CA -0.504 44.564 45.100 -0.053 0.000 0.785 280 G HN 0.435 nan 8.290 nan 0.000 0.483 281 F N 1.069 120.953 119.950 -0.109 0.000 2.438 281 F HA 0.491 4.993 4.527 -0.042 0.000 0.356 281 F C 1.441 176.811 175.800 -0.716 0.000 1.099 281 F CA 0.232 58.063 58.000 -0.282 0.000 1.185 281 F CB 1.983 40.902 39.000 -0.136 0.000 1.115 281 F HN 0.548 nan 8.300 nan 0.000 0.526 282 A N 2.295 124.764 122.820 -0.585 0.000 2.072 282 A HA 0.304 4.599 4.320 -0.041 0.000 0.216 282 A C 0.660 178.161 177.584 -0.138 0.000 1.156 282 A CA 1.043 52.765 52.037 -0.524 0.000 0.701 282 A CB -0.261 18.585 19.000 -0.257 0.000 0.816 282 A HN 0.736 nan 8.150 nan 0.000 0.458 283 S N -2.996 112.686 115.700 -0.030 0.000 2.660 283 S HA 0.185 4.631 4.470 -0.041 0.000 0.264 283 S C -0.119 174.492 174.600 0.018 0.000 1.131 283 S CA -0.307 57.891 58.200 -0.003 0.000 0.846 283 S CB -0.058 63.137 63.200 -0.009 0.000 1.151 283 S HN -0.003 nan 8.310 nan 0.000 0.486 284 N N 0.632 119.316 118.700 -0.026 0.000 2.443 284 N HA -0.009 4.706 4.740 -0.041 0.000 0.184 284 N C 1.129 176.652 175.510 0.021 0.000 1.037 284 N CA 1.170 54.200 53.050 -0.034 0.000 0.896 284 N CB -0.294 38.173 38.487 -0.034 0.000 0.959 284 N HN 0.646 nan 8.380 nan 0.000 0.442 285 K N -0.791 119.621 120.400 0.021 0.000 2.335 285 K HA 0.103 4.399 4.320 -0.041 0.000 0.195 285 K C -0.363 176.230 176.600 -0.011 0.000 1.058 285 K CA 0.608 56.898 56.287 0.006 0.000 0.988 285 K CB 0.588 33.084 32.500 -0.007 0.000 0.880 285 K HN -0.104 nan 8.250 nan 0.000 0.513 286 T N 0.873 115.430 114.554 0.004 0.000 2.881 286 T HA 0.434 4.760 4.350 -0.041 0.000 0.290 286 T C -0.683 173.960 174.700 -0.095 0.000 1.000 286 T CA -0.597 61.465 62.100 -0.064 0.000 0.978 286 T CB 1.812 70.642 68.868 -0.063 0.000 0.997 286 T HN 0.001 nan 8.240 nan 0.000 0.443 287 I N 2.757 123.184 120.570 -0.237 0.000 2.392 287 I HA 0.416 4.561 4.170 -0.041 0.000 0.295 287 I C 0.266 176.255 176.117 -0.214 0.000 0.985 287 I CA -0.597 60.494 61.300 -0.349 0.000 1.221 287 I CB 1.411 39.080 38.000 -0.552 0.000 1.366 287 I HN 0.554 nan 8.210 nan 0.000 0.467 288 E N 4.729 124.886 120.200 -0.071 0.000 2.256 288 E HA 0.568 4.893 4.350 -0.041 0.000 0.267 288 E C -1.598 175.032 176.600 0.051 0.000 0.892 288 E CA -0.729 55.663 56.400 -0.013 0.000 0.775 288 E CB 2.375 32.212 29.700 0.229 0.000 1.207 288 E HN 0.482 nan 8.360 nan 0.000 0.420 289 c N 1.737 120.211 118.600 -0.211 0.000 2.547 289 c HA 0.763 5.308 4.570 -0.041 0.000 0.313 289 c C -0.078 173.775 174.090 -0.394 0.000 1.191 289 c CA -0.776 55.510 56.329 -0.073 0.000 1.474 289 c CB 0.864 43.416 42.510 0.069 0.000 2.081 289 c HN 0.805 nan 8.230 nan 0.000 0.476 290 A N 1.874 124.571 122.820 -0.205 0.000 2.260 290 A HA 0.767 5.063 4.320 -0.041 0.000 0.314 290 A C -0.071 177.523 177.584 0.015 0.000 1.257 290 A CA -0.173 51.762 52.037 -0.169 0.000 0.871 290 A CB 0.071 18.956 19.000 -0.192 0.000 1.166 290 A HN 1.015 nan 8.150 nan 0.000 0.522 291 c N 0.850 119.473 118.600 0.038 0.000 3.082 291 c HA 0.854 5.400 4.570 -0.041 0.000 0.384 291 c C 0.294 174.407 174.090 0.039 0.000 1.832 291 c CA -0.818 55.540 56.329 0.048 0.000 1.605 291 c CB 1.255 43.807 42.510 0.070 0.000 2.303 291 c HN 0.934 nan 8.230 nan 0.000 0.473 292 R N 1.095 121.615 120.500 0.033 0.000 2.513 292 R HA 0.399 4.714 4.340 -0.041 0.000 0.301 292 R C -1.926 174.379 176.300 0.009 0.000 0.968 292 R CA -0.068 56.034 56.100 0.003 0.000 0.872 292 R CB 1.142 31.424 30.300 -0.030 0.000 1.177 292 R HN 0.868 nan 8.270 nan 0.000 0.444 293 D N 3.076 123.442 120.400 -0.057 0.000 2.329 293 D HA 0.079 4.695 4.640 -0.041 0.000 0.232 293 D C -0.252 175.835 176.300 -0.355 0.000 1.088 293 D CA -0.242 53.641 54.000 -0.195 0.000 0.835 293 D CB 1.485 42.239 40.800 -0.076 0.000 1.078 293 D HN 0.638 nan 8.370 nan 0.000 0.495 294 N N 1.710 120.014 118.700 -0.661 0.000 2.336 294 N HA 0.044 4.760 4.740 -0.041 0.000 0.189 294 N C 0.440 175.686 175.510 -0.441 0.000 1.113 294 N CA 0.284 53.089 53.050 -0.409 0.000 0.858 294 N CB 0.542 38.908 38.487 -0.201 0.000 0.970 294 N HN 0.141 nan 8.380 nan 0.000 0.471 295 S N -1.489 113.819 115.700 -0.653 0.000 2.931 295 S HA 0.184 4.630 4.470 -0.041 0.000 0.251 295 S C 0.577 174.875 174.600 -0.503 0.000 1.078 295 S CA -0.053 57.767 58.200 -0.632 0.000 0.835 295 S CB 0.029 62.594 63.200 -1.058 0.000 0.798 295 S HN 0.259 nan 8.310 nan 0.000 0.495 296 Y N 1.572 121.787 120.300 -0.143 0.000 2.558 296 Y HA 0.453 4.979 4.550 -0.041 0.000 0.273 296 Y C 1.106 176.946 175.900 -0.100 0.000 1.100 296 Y CA 0.164 58.212 58.100 -0.087 0.000 1.276 296 Y CB 0.356 38.788 38.460 -0.047 0.000 1.196 296 Y HN 0.202 nan 8.280 nan 0.000 0.527 297 T N -1.328 113.233 114.554 0.012 0.000 2.889 297 T HA 0.635 4.960 4.350 -0.041 0.000 0.315 297 T C 0.008 174.648 174.700 -0.100 0.000 1.291 297 T CA -0.101 61.967 62.100 -0.053 0.000 1.028 297 T CB 1.412 70.256 68.868 -0.040 0.000 1.235 297 T HN 0.001 nan 8.240 nan 0.000 0.491 298 A N 2.606 125.334 122.820 -0.154 0.000 2.275 298 A HA 0.360 4.655 4.320 -0.041 0.000 0.212 298 A C 0.764 178.274 177.584 -0.124 0.000 1.201 298 A CA 0.119 52.072 52.037 -0.140 0.000 0.843 298 A CB -0.177 18.733 19.000 -0.151 0.000 0.873 298 A HN 0.679 nan 8.150 nan 0.000 0.492 299 K N 1.237 121.545 120.400 -0.154 0.000 2.298 299 K HA 0.254 4.550 4.320 -0.041 0.000 0.280 299 K C -0.321 176.273 176.600 -0.009 0.000 1.032 299 K CA -0.270 55.983 56.287 -0.056 0.000 0.958 299 K CB 0.764 33.227 32.500 -0.062 0.000 0.978 299 K HN 0.296 nan 8.250 nan 0.000 0.472 300 R N 3.236 123.749 120.500 0.021 0.000 2.389 300 R HA 0.152 4.467 4.340 -0.041 0.000 0.295 300 R C -2.287 174.082 176.300 0.115 0.000 1.075 300 R CA -1.869 54.262 56.100 0.052 0.000 1.005 300 R CB 0.219 30.551 30.300 0.054 0.000 0.987 300 R HN 0.356 nan 8.270 nan 0.000 0.452 301 P HA -0.016 nan 4.420 nan 0.000 0.269 301 P C -1.018 176.444 177.300 0.269 0.000 1.209 301 P CA 0.259 63.463 63.100 0.173 0.000 0.776 301 P CB 0.384 32.170 31.700 0.142 0.000 0.876 302 F N 2.660 122.735 119.950 0.208 0.000 2.539 302 F HA 0.356 4.859 4.527 -0.040 0.000 0.328 302 F C -0.924 175.123 175.800 0.411 0.000 1.148 302 F CA -0.744 57.415 58.000 0.266 0.000 0.940 302 F CB 1.180 40.357 39.000 0.295 0.000 1.194 302 F HN -0.056 nan 8.300 nan 0.000 0.438 303 V N 5.618 125.542 119.914 0.016 0.000 2.481 303 V HA 0.424 4.520 4.120 -0.041 0.000 0.286 303 V C -0.579 175.517 176.094 0.003 0.000 1.042 303 V CA -0.810 61.566 62.300 0.126 0.000 0.928 303 V CB 1.653 33.536 31.823 0.099 0.000 0.986 303 V HN 0.597 nan 8.190 nan 0.000 0.462 304 K N 4.802 125.289 120.400 0.145 0.000 2.535 304 K HA 0.539 4.835 4.320 -0.041 0.000 0.253 304 K C -1.219 175.344 176.600 -0.061 0.000 0.953 304 K CA -0.421 55.866 56.287 0.001 0.000 0.863 304 K CB 2.052 34.529 32.500 -0.038 0.000 1.111 304 K HN 0.527 nan 8.250 nan 0.000 0.431 305 L N 3.433 124.527 121.223 -0.215 0.000 2.287 305 L HA 0.336 4.651 4.340 -0.041 0.000 0.287 305 L C -0.624 176.092 176.870 -0.256 0.000 1.022 305 L CA -0.667 53.982 54.840 -0.320 0.000 0.814 305 L CB 0.961 42.661 42.059 -0.598 0.000 1.217 305 L HN 0.622 nan 8.230 nan 0.000 0.420 306 N N 4.061 122.654 118.700 -0.177 0.000 2.408 306 N HA 0.050 4.766 4.740 -0.041 0.000 0.257 306 N C 0.585 175.989 175.510 -0.176 0.000 1.064 306 N CA -0.236 52.734 53.050 -0.133 0.000 0.952 306 N CB 1.788 40.239 38.487 -0.060 0.000 1.093 306 N HN 0.569 nan 8.380 nan 0.000 0.490 307 V N 1.060 120.856 119.914 -0.196 0.000 3.623 307 V HA 0.162 4.258 4.120 -0.041 0.000 0.271 307 V C 1.286 177.362 176.094 -0.029 0.000 1.248 307 V CA 0.786 62.952 62.300 -0.222 0.000 1.156 307 V CB -0.432 31.203 31.823 -0.315 0.000 0.870 307 V HN 0.532 nan 8.190 nan 0.000 0.453 308 E N 1.801 121.989 120.200 -0.020 0.000 2.102 308 E HA -0.044 4.281 4.350 -0.041 0.000 0.190 308 E C 2.193 178.800 176.600 0.011 0.000 0.971 308 E CA 1.417 57.823 56.400 0.010 0.000 0.821 308 E CB -0.001 29.703 29.700 0.006 0.000 0.777 308 E HN 0.811 nan 8.360 nan 0.000 0.460 309 T N -1.909 112.644 114.554 -0.003 0.000 3.060 309 T HA 0.023 4.348 4.350 -0.041 0.000 0.249 309 T C 0.118 174.820 174.700 0.004 0.000 1.079 309 T CA -0.052 62.051 62.100 0.005 0.000 1.013 309 T CB 0.126 68.996 68.868 0.004 0.000 0.975 309 T HN -0.127 nan 8.240 nan 0.000 0.518 310 D N 2.507 122.903 120.400 -0.008 0.000 2.697 310 D HA -0.117 4.499 4.640 -0.041 0.000 0.238 310 D C -0.092 176.193 176.300 -0.025 0.000 1.152 310 D CA 1.488 55.485 54.000 -0.004 0.000 0.666 310 D CB -1.672 39.160 40.800 0.052 0.000 1.037 310 D HN 0.812 nan 8.370 nan 0.000 0.423 311 T N -2.904 111.623 114.554 -0.046 0.000 2.887 311 T HA 0.822 5.147 4.350 -0.041 0.000 0.288 311 T C -0.249 174.417 174.700 -0.057 0.000 1.021 311 T CA -0.479 61.607 62.100 -0.023 0.000 1.000 311 T CB 2.835 71.709 68.868 0.009 0.000 1.034 311 T HN 0.329 nan 8.240 nan 0.000 0.467 312 A N 1.563 124.368 122.820 -0.025 0.000 2.414 312 A HA 0.821 5.116 4.320 -0.041 0.000 0.306 312 A C -0.708 176.917 177.584 0.069 0.000 1.054 312 A CA -0.821 51.195 52.037 -0.035 0.000 0.724 312 A CB 1.693 20.612 19.000 -0.134 0.000 1.267 312 A HN 0.980 nan 8.150 nan 0.000 0.418 313 E N 1.240 121.524 120.200 0.140 0.000 2.317 313 E HA 0.730 5.056 4.350 -0.041 0.000 0.270 313 E C -1.702 175.053 176.600 0.258 0.000 0.885 313 E CA -0.558 55.953 56.400 0.185 0.000 0.760 313 E CB 1.675 31.540 29.700 0.274 0.000 1.227 313 E HN 0.597 nan 8.360 nan 0.000 0.434 314 I N 3.201 123.815 120.570 0.074 0.000 2.534 314 I HA 0.516 4.662 4.170 -0.041 0.000 0.288 314 I C -0.386 175.589 176.117 -0.236 0.000 1.077 314 I CA -0.698 60.656 61.300 0.090 0.000 1.051 314 I CB 1.915 39.989 38.000 0.123 0.000 1.234 314 I HN 0.380 nan 8.210 nan 0.000 0.425 315 R N 4.884 125.157 120.500 -0.378 0.000 2.808 315 R HA 0.653 4.968 4.340 -0.041 0.000 0.272 315 R C -1.205 175.037 176.300 -0.097 0.000 0.995 315 R CA -1.148 54.629 56.100 -0.538 0.000 0.917 315 R CB 2.520 32.058 30.300 -1.270 0.000 1.217 315 R HN 0.444 nan 8.270 nan 0.000 0.471 316 L N 2.309 123.500 121.223 -0.054 0.000 2.456 316 L HA 0.196 4.512 4.340 -0.041 0.000 0.272 316 L C 0.594 177.539 176.870 0.126 0.000 1.189 316 L CA 0.201 55.077 54.840 0.059 0.000 0.846 316 L CB 0.263 42.324 42.059 0.004 0.000 1.111 316 L HN 0.427 nan 8.230 nan 0.000 0.475 317 M N 2.307 121.986 119.600 0.132 0.000 2.269 317 M HA -0.075 4.380 4.480 -0.041 0.000 0.350 317 M C 0.996 177.301 176.300 0.008 0.000 1.429 317 M CA 0.123 55.438 55.300 0.024 0.000 1.063 317 M CB 0.576 33.140 32.600 -0.060 0.000 1.841 317 M HN 0.779 nan 8.290 nan 0.000 0.455 318 c N 2.563 121.155 118.600 -0.014 0.000 2.514 318 c HA 0.006 4.552 4.570 -0.041 0.000 0.271 318 c C 1.631 175.714 174.090 -0.011 0.000 1.399 318 c CA 0.345 56.676 56.329 0.004 0.000 1.765 318 c CB -0.498 42.015 42.510 0.004 0.000 1.893 318 c HN 0.892 nan 8.230 nan 0.000 0.531 319 T N 1.190 115.692 114.554 -0.086 0.000 2.946 319 T HA -0.042 4.284 4.350 -0.041 0.000 0.312 319 T C 1.230 175.823 174.700 -0.179 0.000 1.066 319 T CA 0.765 62.774 62.100 -0.152 0.000 1.138 319 T CB 0.448 69.164 68.868 -0.254 0.000 1.014 319 T HN 0.778 nan 8.240 nan 0.000 0.544 320 E N 1.973 122.005 120.200 -0.279 0.000 2.418 320 E HA -0.018 4.308 4.350 -0.041 0.000 0.197 320 E C 0.358 176.397 176.600 -0.934 0.000 1.026 320 E CA 0.381 56.447 56.400 -0.556 0.000 0.862 320 E CB -0.101 29.407 29.700 -0.320 0.000 0.799 320 E HN 0.500 nan 8.360 nan 0.000 0.518 321 T N 2.448 116.643 114.554 -0.600 0.000 3.688 321 T HA 0.102 4.428 4.350 -0.041 0.000 0.307 321 T C -0.936 173.473 174.700 -0.485 0.000 1.382 321 T CA -0.440 61.331 62.100 -0.548 0.000 1.136 321 T CB -0.681 67.918 68.868 -0.449 0.000 1.207 321 T HN 0.088 nan 8.240 nan 0.000 0.854 322 Y N 1.416 121.594 120.300 -0.204 0.000 2.526 322 Y HA 0.131 4.656 4.550 -0.041 0.000 0.330 322 Y C 1.259 177.037 175.900 -0.205 0.000 1.156 322 Y CA -1.207 56.785 58.100 -0.181 0.000 1.419 322 Y CB 0.099 38.485 38.460 -0.122 0.000 1.250 322 Y HN 0.445 nan 8.280 nan 0.000 0.540 323 L N 1.298 122.494 121.223 -0.044 0.000 2.567 323 L HA 0.094 4.410 4.340 -0.041 0.000 0.225 323 L C 0.669 177.514 176.870 -0.041 0.000 1.119 323 L CA 0.167 54.942 54.840 -0.108 0.000 0.871 323 L CB 0.023 42.000 42.059 -0.137 0.000 1.036 323 L HN 0.603 nan 8.230 nan 0.000 0.459 324 D N -0.061 120.329 120.400 -0.017 0.000 2.383 324 D HA 0.244 4.860 4.640 -0.041 0.000 0.248 324 D C -0.348 175.938 176.300 -0.024 0.000 1.170 324 D CA 0.379 54.365 54.000 -0.023 0.000 0.977 324 D CB 1.395 42.173 40.800 -0.037 0.000 1.120 324 D HN -0.180 nan 8.370 nan 0.000 0.481 325 T N 1.907 116.441 114.554 -0.034 0.000 2.991 325 T HA 0.421 4.747 4.350 -0.041 0.000 0.303 325 T C -2.497 172.167 174.700 -0.060 0.000 1.015 325 T CA -1.051 61.022 62.100 -0.044 0.000 1.007 325 T CB 2.071 70.909 68.868 -0.050 0.000 1.034 325 T HN 0.149 nan 8.240 nan 0.000 0.446 326 P HA 0.447 nan 4.420 nan 0.000 0.271 326 P C -0.505 176.769 177.300 -0.043 0.000 1.244 326 P CA -0.556 62.513 63.100 -0.051 0.000 0.793 326 P CB 0.537 32.204 31.700 -0.055 0.000 0.984 327 R N -0.732 119.753 120.500 -0.025 0.000 2.664 327 R HA 0.610 4.926 4.340 -0.041 0.000 0.266 327 R C -3.147 173.161 176.300 0.014 0.000 1.046 327 R CA -1.836 54.259 56.100 -0.007 0.000 0.885 327 R CB 0.668 30.994 30.300 0.042 0.000 1.254 327 R HN 0.162 nan 8.270 nan 0.000 0.465 328 P HA 0.208 nan 4.420 nan 0.000 0.284 328 P C -0.903 176.472 177.300 0.125 0.000 1.292 328 P CA -0.380 62.749 63.100 0.049 0.000 0.800 328 P CB 0.378 32.088 31.700 0.016 0.000 1.188 329 D N 0.009 120.464 120.400 0.092 0.000 2.419 329 D HA 0.034 4.649 4.640 -0.041 0.000 0.236 329 D C -0.051 176.309 176.300 0.099 0.000 1.165 329 D CA 0.600 54.641 54.000 0.070 0.000 0.882 329 D CB -0.128 40.695 40.800 0.037 0.000 1.201 329 D HN 0.240 nan 8.370 nan 0.000 0.443 330 D N -0.146 120.230 120.400 -0.039 0.000 2.455 330 D HA 0.310 4.925 4.640 -0.041 0.000 0.241 330 D C 1.558 177.749 176.300 -0.181 0.000 1.138 330 D CA 0.774 54.616 54.000 -0.263 0.000 0.877 330 D CB 0.803 41.440 40.800 -0.273 0.000 1.187 330 D HN 0.576 nan 8.370 nan 0.000 0.451 331 G N 1.623 110.245 108.800 -0.297 0.000 2.179 331 G HA2 -0.350 3.586 3.960 -0.041 0.000 0.260 331 G HA3 -0.350 3.586 3.960 -0.041 0.000 0.260 331 G C 0.992 175.959 174.900 0.112 0.000 0.977 331 G CA 0.784 45.851 45.100 -0.055 0.000 0.641 331 G HN 0.612 nan 8.290 nan 0.000 0.533 332 S N -0.603 115.214 115.700 0.195 0.000 2.593 332 S HA 0.472 4.917 4.470 -0.041 0.000 0.217 332 S C 0.853 175.511 174.600 0.097 0.000 0.966 332 S CA -0.015 58.257 58.200 0.119 0.000 0.914 332 S CB 0.098 63.353 63.200 0.092 0.000 0.776 332 S HN 0.496 nan 8.310 nan 0.000 0.523 333 I N 4.026 124.680 120.570 0.140 0.000 2.322 333 I HA 0.177 4.323 4.170 -0.041 0.000 0.292 333 I C 0.850 176.988 176.117 0.035 0.000 1.060 333 I CA -0.418 60.888 61.300 0.010 0.000 1.309 333 I CB 0.875 38.777 38.000 -0.163 0.000 1.415 333 I HN 0.234 nan 8.210 nan 0.000 0.492 334 T N 2.675 117.234 114.554 0.008 0.000 2.816 334 T HA 0.731 5.057 4.350 -0.041 0.000 0.282 334 T C 0.516 175.213 174.700 -0.005 0.000 0.993 334 T CA 0.082 62.186 62.100 0.007 0.000 0.994 334 T CB 1.683 70.551 68.868 0.000 0.000 1.025 334 T HN 1.030 nan 8.240 nan 0.000 0.529 335 G N 1.353 110.151 108.800 -0.004 0.000 2.610 335 G HA2 0.146 4.082 3.960 -0.041 0.000 0.304 335 G HA3 0.146 4.082 3.960 -0.041 0.000 0.304 335 G C -2.798 172.098 174.900 -0.007 0.000 1.309 335 G CA -0.473 44.621 45.100 -0.010 0.000 0.906 335 G HN 0.910 nan 8.290 nan 0.000 0.521 336 P HA 0.479 nan 4.420 nan 0.000 0.317 336 P C 1.345 178.639 177.300 -0.010 0.000 1.307 336 P CA 0.120 63.214 63.100 -0.009 0.000 0.749 336 P CB 0.226 31.918 31.700 -0.014 0.000 1.377 337 c N -0.257 118.338 118.600 -0.007 0.000 2.403 337 c HA -0.099 4.446 4.570 -0.041 0.000 0.282 337 c C 2.241 176.318 174.090 -0.022 0.000 1.297 337 c CA 1.202 57.529 56.329 -0.004 0.000 1.785 337 c CB -1.431 41.082 42.510 0.005 0.000 1.963 337 c HN 0.624 nan 8.230 nan 0.000 0.507 338 E N 0.798 120.975 120.200 -0.039 0.000 2.435 338 E HA 0.028 4.354 4.350 -0.041 0.000 0.195 338 E C 0.656 177.221 176.600 -0.058 0.000 1.029 338 E CA 0.245 56.610 56.400 -0.058 0.000 0.865 338 E CB -0.361 29.295 29.700 -0.072 0.000 0.833 338 E HN 0.453 nan 8.360 nan 0.000 0.510 339 S N 2.333 118.002 115.700 -0.051 0.000 2.568 339 S HA 0.063 4.508 4.470 -0.041 0.000 0.282 339 S C 0.997 175.550 174.600 -0.078 0.000 1.338 339 S CA -0.491 57.673 58.200 -0.060 0.000 1.045 339 S CB 0.742 63.912 63.200 -0.051 0.000 0.873 339 S HN 0.191 nan 8.310 nan 0.000 0.516 340 N N 2.291 120.945 118.700 -0.077 0.000 2.062 340 N HA -0.044 4.671 4.740 -0.041 0.000 0.191 340 N C 1.773 177.203 175.510 -0.133 0.000 1.042 340 N CA 1.569 54.571 53.050 -0.079 0.000 0.845 340 N CB -0.575 37.889 38.487 -0.038 0.000 1.024 340 N HN 0.700 nan 8.380 nan 0.000 0.424 341 G N -0.217 108.499 108.800 -0.141 0.000 2.865 341 G HA2 0.061 3.997 3.960 -0.041 0.000 0.204 341 G HA3 0.061 3.997 3.960 -0.041 0.000 0.204 341 G C 0.076 174.931 174.900 -0.074 0.000 1.140 341 G CA -0.008 45.040 45.100 -0.086 0.000 0.842 341 G HN 0.122 nan 8.290 nan 0.000 0.631 342 D N -0.197 120.144 120.400 -0.098 0.000 2.326 342 D HA 0.419 5.035 4.640 -0.041 0.000 0.248 342 D C -0.050 176.198 176.300 -0.088 0.000 1.001 342 D CA -0.494 53.462 54.000 -0.074 0.000 0.961 342 D CB 1.592 42.358 40.800 -0.057 0.000 1.183 342 D HN 0.097 nan 8.370 nan 0.000 0.502 343 K N -0.170 120.192 120.400 -0.064 0.000 3.016 343 K HA -0.189 4.107 4.320 -0.041 0.000 0.262 343 K C 1.096 177.649 176.600 -0.079 0.000 1.043 343 K CA 0.581 56.830 56.287 -0.064 0.000 0.761 343 K CB -1.230 31.237 32.500 -0.056 0.000 1.230 343 K HN 0.612 nan 8.250 nan 0.000 0.485 344 G N 0.505 109.257 108.800 -0.080 0.000 2.572 344 G HA2 -0.087 3.849 3.960 -0.041 0.000 0.216 344 G HA3 -0.087 3.849 3.960 -0.041 0.000 0.216 344 G C 0.333 175.162 174.900 -0.119 0.000 1.133 344 G CA 0.492 45.537 45.100 -0.091 0.000 0.791 344 G HN 0.429 nan 8.290 nan 0.000 0.538 345 S N -0.102 115.530 115.700 -0.114 0.000 2.537 345 S HA 0.594 5.040 4.470 -0.041 0.000 0.275 345 S C 0.408 174.938 174.600 -0.116 0.000 1.272 345 S CA 0.445 58.561 58.200 -0.140 0.000 1.050 345 S CB 1.134 64.261 63.200 -0.121 0.000 0.961 345 S HN 1.697 nan 8.310 nan 0.000 0.496 346 G N 1.655 110.380 108.800 -0.125 0.000 2.712 346 G HA2 0.449 4.385 3.960 -0.041 0.000 0.683 346 G HA3 0.449 4.385 3.960 -0.041 0.000 0.683 346 G C -0.081 174.762 174.900 -0.095 0.000 1.320 346 G CA -0.375 44.669 45.100 -0.093 0.000 0.847 346 G HN 2.288 nan 8.290 nan 0.000 0.553 347 G N -1.452 107.309 108.800 -0.064 0.000 2.320 347 G HA2 0.654 4.590 3.960 -0.041 0.000 0.296 347 G HA3 0.654 4.590 3.960 -0.041 0.000 0.296 347 G C -1.499 173.393 174.900 -0.013 0.000 1.306 347 G CA 0.176 45.244 45.100 -0.055 0.000 0.836 347 G HN 1.825 nan 8.290 nan 0.000 0.517 348 I N -0.317 120.240 120.570 -0.022 0.000 2.913 348 I HA 0.546 4.691 4.170 -0.041 0.000 0.302 348 I C -0.318 175.705 176.117 -0.156 0.000 1.246 348 I CA -1.043 60.255 61.300 -0.004 0.000 1.010 348 I CB 2.221 40.245 38.000 0.039 0.000 1.259 348 I HN 0.613 nan 8.210 nan 0.000 0.434 349 K N 4.047 124.140 120.400 -0.511 0.000 2.368 349 K HA 0.471 4.766 4.320 -0.041 0.000 0.282 349 K C -0.360 176.156 176.600 -0.141 0.000 1.035 349 K CA -0.064 55.930 56.287 -0.489 0.000 0.973 349 K CB 0.910 32.813 32.500 -0.995 0.000 0.957 349 K HN 0.769 nan 8.250 nan 0.000 0.474 350 G N 1.926 110.722 108.800 -0.007 0.000 2.448 350 G HA2 0.498 4.434 3.960 -0.041 0.000 0.324 350 G HA3 0.498 4.434 3.960 -0.041 0.000 0.324 350 G C -0.458 174.554 174.900 0.187 0.000 1.203 350 G CA -0.945 44.215 45.100 0.100 0.000 0.954 350 G HN 0.727 nan 8.290 nan 0.000 0.480 351 G N -0.741 108.184 108.800 0.208 0.000 2.442 351 G HA2 0.503 4.438 3.960 -0.041 0.000 0.249 351 G HA3 0.503 4.438 3.960 -0.041 0.000 0.249 351 G C -1.201 173.889 174.900 0.318 0.000 1.263 351 G CA -0.107 45.131 45.100 0.230 0.000 0.846 351 G HN 0.812 nan 8.290 nan 0.000 0.555 352 F N 2.131 122.114 119.950 0.055 0.000 2.651 352 F HA 0.527 5.030 4.527 -0.040 0.000 0.327 352 F C -1.483 174.258 175.800 -0.099 0.000 1.133 352 F CA -1.133 56.812 58.000 -0.091 0.000 1.076 352 F CB 1.204 40.160 39.000 -0.072 0.000 1.315 352 F HN 0.622 nan 8.300 nan 0.000 0.499 353 V N 5.491 125.016 119.914 -0.648 0.000 3.087 353 V HA 0.550 4.645 4.120 -0.041 0.000 0.306 353 V C -1.564 174.172 176.094 -0.597 0.000 1.187 353 V CA -0.529 61.422 62.300 -0.582 0.000 0.999 353 V CB 2.435 34.167 31.823 -0.151 0.000 1.049 353 V HN 0.860 nan 8.190 nan 0.000 0.431 354 H N 3.050 121.955 119.070 -0.276 0.000 2.467 354 H HA 0.533 5.065 4.556 -0.041 0.000 0.331 354 H C -0.292 175.089 175.328 0.089 0.000 1.120 354 H CA -0.119 55.880 56.048 -0.081 0.000 1.270 354 H CB 1.375 31.093 29.762 -0.072 0.000 1.466 354 H HN 0.623 nan 8.280 nan 0.000 0.504 355 Q N 3.198 123.191 119.800 0.322 0.000 2.431 355 Q HA 0.279 4.595 4.340 -0.041 0.000 0.249 355 Q C -0.791 175.362 176.000 0.255 0.000 1.025 355 Q CA -0.820 55.174 55.803 0.318 0.000 0.835 355 Q CB 0.382 29.435 28.738 0.524 0.000 1.207 355 Q HN 0.601 nan 8.270 nan 0.000 0.490 356 R N 3.737 124.347 120.500 0.183 0.000 2.198 356 R HA 0.388 4.704 4.340 -0.041 0.000 0.339 356 R C -0.371 176.001 176.300 0.119 0.000 1.020 356 R CA 0.099 56.282 56.100 0.137 0.000 0.864 356 R CB 0.939 31.292 30.300 0.087 0.000 1.105 356 R HN 0.489 nan 8.270 nan 0.000 0.463 357 M N 0.644 120.320 119.600 0.125 0.000 2.811 357 M HA 0.363 4.819 4.480 -0.041 0.000 0.303 357 M C 1.285 177.626 176.300 0.067 0.000 1.227 357 M CA -0.453 54.906 55.300 0.098 0.000 0.874 357 M CB 1.591 34.260 32.600 0.115 0.000 1.681 357 M HN 0.685 nan 8.290 nan 0.000 0.500 358 A N -0.038 122.811 122.820 0.049 0.000 1.859 358 A HA -0.118 4.177 4.320 -0.041 0.000 0.217 358 A C 1.666 179.269 177.584 0.031 0.000 1.198 358 A CA 2.257 54.313 52.037 0.032 0.000 0.629 358 A CB -0.574 18.440 19.000 0.023 0.000 0.830 358 A HN 0.685 nan 8.150 nan 0.000 0.446 359 S N -1.223 114.498 115.700 0.034 0.000 2.711 359 S HA 0.372 4.818 4.470 -0.041 0.000 0.247 359 S C -0.210 174.416 174.600 0.044 0.000 1.079 359 S CA -0.366 57.852 58.200 0.031 0.000 1.050 359 S CB -0.075 63.137 63.200 0.019 0.000 0.885 359 S HN 0.548 nan 8.310 nan 0.000 0.498 360 K N 1.089 121.530 120.400 0.068 0.000 2.587 360 K HA 0.509 4.804 4.320 -0.041 0.000 0.276 360 K C -2.197 174.490 176.600 0.144 0.000 0.956 360 K CA -0.595 55.752 56.287 0.101 0.000 0.857 360 K CB 1.722 34.276 32.500 0.090 0.000 1.431 360 K HN 0.231 nan 8.250 nan 0.000 0.420 361 I N 1.606 122.285 120.570 0.180 0.000 2.569 361 I HA 0.517 4.662 4.170 -0.041 0.000 0.290 361 I C -0.648 175.587 176.117 0.197 0.000 1.088 361 I CA -0.428 60.988 61.300 0.193 0.000 1.047 361 I CB 1.915 40.008 38.000 0.155 0.000 1.237 361 I HN 0.692 nan 8.210 nan 0.000 0.421 362 G N 6.552 115.447 108.800 0.158 0.000 2.356 362 G HA2 0.600 4.535 3.960 -0.041 0.000 0.322 362 G HA3 0.600 4.535 3.960 -0.041 0.000 0.322 362 G C -0.972 173.820 174.900 -0.180 0.000 1.125 362 G CA -0.655 44.291 45.100 -0.257 0.000 0.885 362 G HN 0.617 nan 8.290 nan 0.000 0.467 363 R N 0.996 121.276 120.500 -0.366 0.000 2.393 363 R HA 0.327 4.643 4.340 -0.041 0.000 0.315 363 R C -1.398 174.636 176.300 -0.444 0.000 0.952 363 R CA -0.536 55.428 56.100 -0.228 0.000 0.842 363 R CB 1.954 32.274 30.300 0.035 0.000 1.163 363 R HN 0.553 nan 8.270 nan 0.000 0.450 364 W N 2.828 123.876 121.300 -0.421 0.000 2.520 364 W HA 0.447 5.084 4.660 -0.038 0.000 0.323 364 W C -0.432 175.891 176.519 -0.328 0.000 1.062 364 W CA -0.223 56.912 57.345 -0.350 0.000 1.215 364 W CB 0.943 30.123 29.460 -0.467 0.000 1.340 364 W HN 0.448 nan 8.180 nan 0.000 0.516 365 Y N 0.772 121.210 120.300 0.231 0.000 2.581 365 Y HA 0.608 5.134 4.550 -0.040 0.000 0.345 365 Y C 0.158 176.172 175.900 0.191 0.000 1.036 365 Y CA -1.359 56.867 58.100 0.209 0.000 1.042 365 Y CB 2.230 40.751 38.460 0.101 0.000 1.289 365 Y HN 0.307 nan 8.280 nan 0.000 0.471 366 S N 1.400 117.295 115.700 0.326 0.000 2.570 366 S HA 0.941 5.387 4.470 -0.041 0.000 0.286 366 S C -1.139 173.571 174.600 0.184 0.000 1.099 366 S CA -1.020 57.333 58.200 0.255 0.000 0.913 366 S CB 2.702 65.995 63.200 0.155 0.000 1.085 366 S HN 0.879 nan 8.310 nan 0.000 0.480 367 R N -0.441 120.169 120.500 0.183 0.000 2.680 367 R HA 0.629 4.945 4.340 -0.041 0.000 0.269 367 R C -0.549 175.820 176.300 0.115 0.000 1.026 367 R CA -0.704 55.451 56.100 0.092 0.000 0.889 367 R CB 0.574 30.848 30.300 -0.044 0.000 1.241 367 R HN 0.766 nan 8.270 nan 0.000 0.463 368 T N -0.157 114.439 114.554 0.070 0.000 2.856 368 T HA 0.009 4.335 4.350 -0.041 0.000 0.329 368 T C 0.985 175.727 174.700 0.071 0.000 1.094 368 T CA -0.277 61.860 62.100 0.062 0.000 1.112 368 T CB 0.417 69.297 68.868 0.021 0.000 1.009 368 T HN 0.605 nan 8.240 nan 0.000 0.550 369 M N 1.302 120.940 119.600 0.063 0.000 2.287 369 M HA 0.202 4.658 4.480 -0.041 0.000 0.266 369 M C 1.451 177.776 176.300 0.042 0.000 1.079 369 M CA 0.831 56.168 55.300 0.062 0.000 1.146 369 M CB -0.532 32.096 32.600 0.047 0.000 1.374 369 M HN 0.812 nan 8.290 nan 0.000 0.435 370 S N -0.029 115.686 115.700 0.025 0.000 2.565 370 S HA 0.144 4.589 4.470 -0.041 0.000 0.274 370 S C 1.008 175.609 174.600 0.002 0.000 1.309 370 S CA -0.345 57.861 58.200 0.010 0.000 1.043 370 S CB 0.702 63.902 63.200 0.000 0.000 0.939 370 S HN 0.328 nan 8.310 nan 0.000 0.504 371 K N 2.323 122.723 120.400 0.000 0.000 2.296 371 K HA 0.012 4.308 4.320 -0.041 0.000 0.200 371 K C 1.108 177.697 176.600 -0.019 0.000 1.048 371 K CA 1.030 57.315 56.287 -0.003 0.000 0.966 371 K CB 0.037 32.539 32.500 0.005 0.000 0.754 371 K HN 0.574 nan 8.250 nan 0.000 0.466 372 T N -0.136 114.402 114.554 -0.026 0.000 2.964 372 T HA 0.131 4.457 4.350 -0.041 0.000 0.249 372 T C 0.224 174.887 174.700 -0.062 0.000 1.000 372 T CA 0.203 62.279 62.100 -0.040 0.000 0.992 372 T CB 0.669 69.519 68.868 -0.030 0.000 1.087 372 T HN -0.024 nan 8.240 nan 0.000 0.489 373 K N 1.217 121.580 120.400 -0.061 0.000 2.295 373 K HA 0.512 4.808 4.320 -0.041 0.000 0.239 373 K C -0.491 176.035 176.600 -0.123 0.000 0.991 373 K CA -0.831 55.401 56.287 -0.090 0.000 0.845 373 K CB 1.833 34.302 32.500 -0.051 0.000 1.197 373 K HN -0.115 nan 8.250 nan 0.000 0.441 374 R N 1.637 122.002 120.500 -0.225 0.000 4.496 374 R HA 0.214 4.530 4.340 -0.041 0.000 0.211 374 R C -0.420 175.839 176.300 -0.067 0.000 1.738 374 R CA 0.028 55.939 56.100 -0.315 0.000 1.528 374 R CB -0.026 29.688 30.300 -0.978 0.000 1.414 374 R HN 0.205 nan 8.270 nan 0.000 0.812 375 M N 0.371 119.971 119.600 0.000 0.000 2.395 375 M HA 0.400 4.855 4.480 -0.041 0.000 0.307 375 M C 0.465 176.799 176.300 0.056 0.000 1.091 375 M CA -0.625 54.710 55.300 0.058 0.000 0.919 375 M CB 1.671 34.296 32.600 0.042 0.000 1.662 375 M HN 0.519 nan 8.290 nan 0.000 0.440 376 G N 2.579 111.421 108.800 0.070 0.000 2.846 376 G HA2 -0.016 3.919 3.960 -0.041 0.000 0.660 376 G HA3 -0.016 3.919 3.960 -0.041 0.000 0.660 376 G C -1.187 173.754 174.900 0.068 0.000 1.464 376 G CA -0.580 44.555 45.100 0.058 0.000 0.891 376 G HN 0.747 nan 8.290 nan 0.000 0.552 377 M N 0.679 120.308 119.600 0.048 0.000 2.255 377 M HA 0.628 5.083 4.480 -0.041 0.000 0.275 377 M C 0.018 176.326 176.300 0.013 0.000 1.050 377 M CA 0.466 55.796 55.300 0.051 0.000 0.978 377 M CB 1.654 34.283 32.600 0.048 0.000 1.761 377 M HN 1.754 nan 8.290 nan 0.000 0.479 378 G N 3.248 112.099 108.800 0.085 0.000 2.400 378 G HA2 0.654 4.590 3.960 -0.041 0.000 0.333 378 G HA3 0.654 4.590 3.960 -0.041 0.000 0.333 378 G C -1.977 172.944 174.900 0.034 0.000 1.143 378 G CA -0.615 44.491 45.100 0.009 0.000 0.914 378 G HN 0.739 nan 8.290 nan 0.000 0.480 379 L N 1.200 122.322 121.223 -0.169 0.000 2.309 379 L HA 0.736 5.052 4.340 -0.041 0.000 0.282 379 L C -1.226 175.532 176.870 -0.187 0.000 1.036 379 L CA -0.875 53.933 54.840 -0.053 0.000 0.806 379 L CB 0.843 42.845 42.059 -0.095 0.000 1.220 379 L HN 0.543 nan 8.230 nan 0.000 0.429 380 Y N 3.268 123.605 120.300 0.063 0.000 2.576 380 Y HA 0.767 5.292 4.550 -0.041 0.000 0.346 380 Y C -0.637 175.231 175.900 -0.053 0.000 1.018 380 Y CA -0.978 57.130 58.100 0.013 0.000 1.050 380 Y CB 2.294 40.752 38.460 -0.003 0.000 1.280 380 Y HN 0.416 nan 8.280 nan 0.000 0.474 381 V N 1.988 121.840 119.914 -0.103 0.000 3.012 381 V HA 0.687 4.783 4.120 -0.041 0.000 0.307 381 V C -1.789 174.078 176.094 -0.378 0.000 1.166 381 V CA -0.742 61.220 62.300 -0.563 0.000 0.974 381 V CB 2.236 33.186 31.823 -1.455 0.000 1.040 381 V HN 0.801 nan 8.190 nan 0.000 0.428 382 K N 4.099 124.230 120.400 -0.449 0.000 2.525 382 K HA 0.598 4.894 4.320 -0.041 0.000 0.254 382 K C -2.210 174.139 176.600 -0.417 0.000 0.934 382 K CA -0.526 55.591 56.287 -0.284 0.000 0.802 382 K CB 1.854 34.295 32.500 -0.100 0.000 1.295 382 K HN 0.643 nan 8.250 nan 0.000 0.433 383 Y N 3.219 123.458 120.300 -0.102 0.000 2.320 383 Y HA 0.255 4.781 4.550 -0.041 0.000 0.334 383 Y C 0.413 176.298 175.900 -0.026 0.000 1.055 383 Y CA 0.201 58.265 58.100 -0.060 0.000 1.143 383 Y CB 1.055 39.482 38.460 -0.056 0.000 1.193 383 Y HN 0.811 nan 8.280 nan 0.000 0.477 384 D N 0.574 121.046 120.400 0.120 0.000 3.582 384 D HA -0.156 4.460 4.640 -0.041 0.000 0.258 384 D C 0.611 176.925 176.300 0.023 0.000 1.930 384 D CA 1.711 55.756 54.000 0.074 0.000 1.144 384 D CB -0.758 40.087 40.800 0.076 0.000 0.858 384 D HN 1.080 nan 8.370 nan 0.000 1.045 385 G N 0.017 108.822 108.800 0.008 0.000 2.698 385 G HA2 0.066 4.001 3.960 -0.041 0.000 0.233 385 G HA3 0.066 4.001 3.960 -0.041 0.000 0.233 385 G C -0.981 173.887 174.900 -0.054 0.000 1.352 385 G CA 0.612 45.699 45.100 -0.021 0.000 0.879 385 G HN 0.888 nan 8.290 nan 0.000 0.567 386 D N -0.060 120.291 120.400 -0.081 0.000 2.542 386 D HA 0.594 5.210 4.640 -0.041 0.000 0.252 386 D C -1.359 174.828 176.300 -0.187 0.000 1.222 386 D CA -2.040 51.876 54.000 -0.140 0.000 0.895 386 D CB 1.743 42.501 40.800 -0.070 0.000 1.207 386 D HN 0.019 nan 8.370 nan 0.000 0.558 387 P HA -0.020 nan 4.420 nan 0.000 0.225 387 P C 1.007 178.153 177.300 -0.257 0.000 1.148 387 P CA 0.518 63.339 63.100 -0.464 0.000 0.779 387 P CB 0.135 31.206 31.700 -1.049 0.000 0.780 388 W N 0.062 121.209 121.300 -0.255 0.000 2.518 388 W HA 0.052 4.687 4.660 -0.041 0.000 0.273 388 W C 1.872 178.336 176.519 -0.092 0.000 1.247 388 W CA 1.839 59.104 57.345 -0.134 0.000 1.288 388 W CB -1.601 27.828 29.460 -0.053 0.000 1.107 388 W HN 0.149 nan 8.180 nan 0.000 0.586 389 T N -4.591 110.038 114.554 0.124 0.000 2.958 389 T HA 0.105 4.431 4.350 -0.041 0.000 0.256 389 T C -0.146 174.560 174.700 0.010 0.000 0.983 389 T CA -0.166 61.973 62.100 0.065 0.000 0.924 389 T CB 0.028 68.939 68.868 0.072 0.000 1.136 389 T HN -0.336 nan 8.240 nan 0.000 0.506 390 D N 2.838 123.224 120.400 -0.025 0.000 2.338 390 D HA 0.328 4.944 4.640 -0.041 0.000 0.255 390 D C 1.157 177.423 176.300 -0.058 0.000 1.237 390 D CA 0.132 54.104 54.000 -0.047 0.000 0.883 390 D CB 1.394 42.151 40.800 -0.071 0.000 1.087 390 D HN 0.400 nan 8.370 nan 0.000 0.485 391 S N 1.403 117.077 115.700 -0.044 0.000 2.548 391 S HA -0.005 4.440 4.470 -0.041 0.000 0.215 391 S C 0.562 175.118 174.600 -0.073 0.000 0.976 391 S CA -0.471 57.699 58.200 -0.049 0.000 0.908 391 S CB 0.161 63.346 63.200 -0.026 0.000 0.781 391 S HN 0.277 nan 8.310 nan 0.000 0.519 392 D N 3.013 123.372 120.400 -0.069 0.000 2.478 392 D HA 0.357 4.973 4.640 -0.041 0.000 0.234 392 D C 0.411 176.648 176.300 -0.104 0.000 1.154 392 D CA 0.600 54.557 54.000 -0.072 0.000 0.874 392 D CB 0.742 41.510 40.800 -0.055 0.000 1.198 392 D HN 0.487 nan 8.370 nan 0.000 0.455 393 A N 2.258 125.018 122.820 -0.100 0.000 2.462 393 A HA 0.205 4.501 4.320 -0.041 0.000 0.243 393 A C -0.102 177.425 177.584 -0.095 0.000 1.076 393 A CA -0.452 51.513 52.037 -0.120 0.000 0.773 393 A CB 0.206 19.151 19.000 -0.092 0.000 1.010 393 A HN 0.393 nan 8.150 nan 0.000 0.493 394 L N 1.685 122.839 121.223 -0.115 0.000 2.416 394 L HA 0.363 4.679 4.340 -0.041 0.000 0.272 394 L C 1.056 177.966 176.870 0.067 0.000 1.161 394 L CA 0.376 55.184 54.840 -0.053 0.000 0.845 394 L CB 0.462 42.455 42.059 -0.110 0.000 1.119 394 L HN 0.767 nan 8.230 nan 0.000 0.464 395 A N 4.281 127.121 122.820 0.033 0.000 2.451 395 A HA 0.307 4.603 4.320 -0.041 0.000 0.266 395 A C -0.183 177.410 177.584 0.014 0.000 1.119 395 A CA -0.425 51.624 52.037 0.022 0.000 0.786 395 A CB -0.299 18.690 19.000 -0.018 0.000 1.061 395 A HN 0.627 nan 8.150 nan 0.000 0.503 396 L N 3.950 125.143 121.223 -0.049 0.000 2.433 396 L HA 0.245 4.561 4.340 -0.041 0.000 0.275 396 L C 1.280 178.005 176.870 -0.241 0.000 1.128 396 L CA 1.158 55.779 54.840 -0.366 0.000 0.875 396 L CB 0.672 42.536 42.059 -0.325 0.000 1.171 396 L HN 0.713 nan 8.230 nan 0.000 0.463 397 S N 3.260 118.808 115.700 -0.254 0.000 2.427 397 S HA 0.505 4.950 4.470 -0.041 0.000 0.224 397 S C 0.624 175.197 174.600 -0.046 0.000 1.047 397 S CA 0.437 58.604 58.200 -0.055 0.000 0.953 397 S CB -0.115 63.158 63.200 0.122 0.000 0.824 397 S HN 1.057 nan 8.310 nan 0.000 0.502 398 G N -0.219 108.502 108.800 -0.132 0.000 2.466 398 G HA2 0.446 4.381 3.960 -0.041 0.000 0.291 398 G HA3 0.446 4.381 3.960 -0.041 0.000 0.291 398 G C -1.885 172.935 174.900 -0.133 0.000 1.460 398 G CA -0.481 44.566 45.100 -0.088 0.000 0.791 398 G HN 0.232 nan 8.290 nan 0.000 0.505 399 V N 1.772 121.642 119.914 -0.075 0.000 2.368 399 V HA 0.274 4.369 4.120 -0.041 0.000 0.266 399 V C 1.110 177.151 176.094 -0.087 0.000 1.045 399 V CA -0.062 62.195 62.300 -0.072 0.000 0.899 399 V CB 1.019 32.828 31.823 -0.023 0.000 1.006 399 V HN 0.782 nan 8.190 nan 0.000 0.470 400 M N 3.981 123.465 119.600 -0.193 0.000 2.435 400 M HA 0.175 4.631 4.480 -0.041 0.000 0.265 400 M C -0.124 176.127 176.300 -0.082 0.000 1.104 400 M CA 1.018 56.102 55.300 -0.361 0.000 1.140 400 M CB 0.592 32.721 32.600 -0.785 0.000 1.372 400 M HN 0.450 nan 8.290 nan 0.000 0.456 401 V N 0.644 120.534 119.914 -0.039 0.000 2.612 401 V HA 0.221 4.316 4.120 -0.041 0.000 0.301 401 V C -0.134 175.968 176.094 0.013 0.000 1.059 401 V CA -1.170 61.139 62.300 0.016 0.000 0.886 401 V CB 1.714 33.564 31.823 0.045 0.000 1.007 401 V HN 0.352 nan 8.190 nan 0.000 0.426 402 S N 4.396 120.101 115.700 0.008 0.000 2.584 402 S HA 0.251 4.696 4.470 -0.041 0.000 0.270 402 S C 1.126 175.739 174.600 0.021 0.000 1.346 402 S CA -0.163 58.042 58.200 0.009 0.000 1.018 402 S CB 0.771 63.971 63.200 -0.001 0.000 0.899 402 S HN 0.798 nan 8.310 nan 0.000 0.542 403 M N 0.725 120.338 119.600 0.022 0.000 2.426 403 M HA -0.070 4.386 4.480 -0.041 0.000 0.261 403 M C 1.141 177.457 176.300 0.027 0.000 1.068 403 M CA 1.656 56.972 55.300 0.026 0.000 1.066 403 M CB -0.796 31.817 32.600 0.022 0.000 1.399 403 M HN 0.838 nan 8.290 nan 0.000 0.449 404 E N -0.208 120.005 120.200 0.021 0.000 2.472 404 E HA 0.097 4.423 4.350 -0.041 0.000 0.196 404 E C -0.081 176.535 176.600 0.025 0.000 1.033 404 E CA 0.199 56.611 56.400 0.020 0.000 0.886 404 E CB 0.250 29.957 29.700 0.011 0.000 0.944 404 E HN 0.435 nan 8.360 nan 0.000 0.492 405 E N 0.968 121.187 120.200 0.031 0.000 2.222 405 E HA 0.283 4.609 4.350 -0.041 0.000 0.267 405 E C -2.451 174.194 176.600 0.076 0.000 0.963 405 E CA -2.490 53.934 56.400 0.040 0.000 0.837 405 E CB 1.216 30.932 29.700 0.027 0.000 1.183 405 E HN -0.081 nan 8.360 nan 0.000 0.403 406 P HA 0.193 nan 4.420 nan 0.000 0.280 406 P C -0.448 177.004 177.300 0.253 0.000 1.244 406 P CA -0.367 62.856 63.100 0.206 0.000 0.784 406 P CB 0.734 32.523 31.700 0.149 0.000 0.913 407 G N 2.455 111.462 108.800 0.345 0.000 2.866 407 G HA2 0.410 4.345 3.960 -0.041 0.000 0.291 407 G HA3 0.410 4.345 3.960 -0.041 0.000 0.291 407 G C -0.878 174.256 174.900 0.391 0.000 1.476 407 G CA -0.401 44.881 45.100 0.304 0.000 1.048 407 G HN 0.341 nan 8.290 nan 0.000 0.542 408 W N 1.004 122.370 121.300 0.110 0.000 2.953 408 W HA 0.502 5.139 4.660 -0.038 0.000 0.645 408 W C 0.330 177.046 176.519 0.329 0.000 2.257 408 W CA -0.655 56.795 57.345 0.176 0.000 0.975 408 W CB -0.588 28.927 29.460 0.090 0.000 3.159 408 W HN 0.305 nan 8.180 nan 0.000 0.653 409 Y N 1.603 122.162 120.300 0.432 0.000 2.550 409 Y HA 0.289 4.815 4.550 -0.041 0.000 0.343 409 Y C 0.729 176.828 175.900 0.330 0.000 1.245 409 Y CA -0.841 57.465 58.100 0.343 0.000 1.462 409 Y CB -0.118 38.564 38.460 0.370 0.000 1.340 409 Y HN 0.023 nan 8.280 nan 0.000 0.604 410 S N 2.603 118.551 115.700 0.413 0.000 2.564 410 S HA 0.883 5.329 4.470 -0.041 0.000 0.274 410 S C -1.223 173.578 174.600 0.336 0.000 1.124 410 S CA -0.916 57.448 58.200 0.273 0.000 0.869 410 S CB 2.081 65.375 63.200 0.157 0.000 1.105 410 S HN 0.524 nan 8.310 nan 0.000 0.472 411 F N -1.468 118.656 119.950 0.289 0.000 2.686 411 F HA 0.953 5.455 4.527 -0.041 0.000 0.311 411 F C -0.218 175.776 175.800 0.324 0.000 1.128 411 F CA -0.932 57.240 58.000 0.287 0.000 0.946 411 F CB 0.948 40.140 39.000 0.320 0.000 1.336 411 F HN 0.899 nan 8.300 nan 0.000 0.457 412 G N 0.470 109.592 108.800 0.536 0.000 2.453 412 G HA2 0.762 4.698 3.960 -0.041 0.000 0.323 412 G HA3 0.762 4.698 3.960 -0.041 0.000 0.323 412 G C -1.872 173.380 174.900 0.587 0.000 1.198 412 G CA -0.934 44.392 45.100 0.377 0.000 0.959 412 G HN 1.191 nan 8.290 nan 0.000 0.482 413 F N -1.529 118.581 119.950 0.266 0.000 2.817 413 F HA 0.774 5.278 4.527 -0.038 0.000 0.317 413 F C -1.161 174.740 175.800 0.168 0.000 1.168 413 F CA -1.340 56.813 58.000 0.254 0.000 0.911 413 F CB 1.428 40.641 39.000 0.356 0.000 1.337 413 F HN 0.437 nan 8.300 nan 0.000 0.464 414 E N 1.860 122.215 120.200 0.257 0.000 2.275 414 E HA 0.546 4.871 4.350 -0.041 0.000 0.270 414 E C -1.310 175.408 176.600 0.197 0.000 0.882 414 E CA -0.773 55.675 56.400 0.080 0.000 0.758 414 E CB 3.133 32.896 29.700 0.104 0.000 1.195 414 E HN 0.545 nan 8.360 nan 0.000 0.419 415 I N 2.084 122.712 120.570 0.096 0.000 2.440 415 I HA 0.253 4.399 4.170 -0.041 0.000 0.294 415 I C -0.020 176.138 176.117 0.068 0.000 0.995 415 I CA -0.887 60.493 61.300 0.133 0.000 1.306 415 I CB 0.780 38.846 38.000 0.110 0.000 1.407 415 I HN 0.114 nan 8.210 nan 0.000 0.501 416 K N 4.134 124.574 120.400 0.068 0.000 2.257 416 K HA 0.224 4.520 4.320 -0.041 0.000 0.270 416 K C -0.492 176.122 176.600 0.022 0.000 1.098 416 K CA -0.367 55.944 56.287 0.039 0.000 0.943 416 K CB 0.036 32.555 32.500 0.031 0.000 1.316 416 K HN 0.374 nan 8.250 nan 0.000 0.447 417 D N 1.318 121.725 120.400 0.012 0.000 2.414 417 D HA 0.086 4.702 4.640 -0.041 0.000 0.251 417 D C 0.884 177.187 176.300 0.005 0.000 1.252 417 D CA -0.019 53.984 54.000 0.004 0.000 0.999 417 D CB 0.955 41.752 40.800 -0.005 0.000 1.093 417 D HN 0.235 nan 8.370 nan 0.000 0.515 418 K N -0.311 120.090 120.400 0.002 0.000 2.063 418 K HA -0.127 4.168 4.320 -0.041 0.000 0.208 418 K C 1.025 177.628 176.600 0.004 0.000 1.048 418 K CA 1.417 57.705 56.287 0.003 0.000 0.928 418 K CB 0.119 32.619 32.500 0.000 0.000 0.713 418 K HN 0.311 nan 8.250 nan 0.000 0.442 419 K N -1.169 119.234 120.400 0.004 0.000 2.517 419 K HA 0.120 4.416 4.320 -0.041 0.000 0.210 419 K C -0.227 176.377 176.600 0.007 0.000 1.166 419 K CA -0.057 56.233 56.287 0.005 0.000 1.030 419 K CB 1.162 33.663 32.500 0.002 0.000 0.974 419 K HN 0.230 nan 8.250 nan 0.000 0.585 420 c N -1.066 117.539 118.600 0.008 0.000 3.318 420 c HA 0.575 5.121 4.570 -0.041 0.000 0.322 420 c C -1.771 172.325 174.090 0.010 0.000 1.398 420 c CA -1.235 55.099 56.329 0.010 0.000 1.339 420 c CB 1.545 44.059 42.510 0.008 0.000 1.668 420 c HN 0.020 nan 8.230 nan 0.000 0.462 421 D N 0.846 121.254 120.400 0.013 0.000 2.192 421 D HA 0.589 5.205 4.640 -0.041 0.000 0.246 421 D C -0.707 175.585 176.300 -0.014 0.000 1.042 421 D CA -0.163 53.845 54.000 0.013 0.000 0.847 421 D CB 2.092 42.913 40.800 0.035 0.000 1.186 421 D HN 0.535 nan 8.370 nan 0.000 0.461 422 V N 4.315 124.202 119.914 -0.044 0.000 2.334 422 V HA 0.298 4.394 4.120 -0.041 0.000 0.281 422 V C -2.129 173.846 176.094 -0.197 0.000 1.016 422 V CA -1.595 60.632 62.300 -0.121 0.000 0.832 422 V CB 1.455 33.195 31.823 -0.139 0.000 0.999 422 V HN 0.385 nan 8.190 nan 0.000 0.439 423 P HA 0.299 nan 4.420 nan 0.000 0.271 423 P C -0.748 176.250 177.300 -0.504 0.000 1.216 423 P CA -0.097 62.852 63.100 -0.251 0.000 0.776 423 P CB 0.994 32.641 31.700 -0.088 0.000 0.881 424 c N 3.496 121.777 118.600 -0.532 0.000 2.994 424 c HA 0.597 5.142 4.570 -0.041 0.000 0.305 424 c C -0.282 173.627 174.090 -0.302 0.000 1.251 424 c CA -0.547 55.407 56.329 -0.624 0.000 1.478 424 c CB 1.767 43.564 42.510 -1.187 0.000 1.922 424 c HN 0.448 nan 8.230 nan 0.000 0.472 425 I N 2.043 122.620 120.570 0.012 0.000 2.465 425 I HA 0.571 4.717 4.170 -0.041 0.000 0.291 425 I C 0.496 176.626 176.117 0.022 0.000 1.014 425 I CA 0.310 61.640 61.300 0.049 0.000 1.093 425 I CB 1.378 39.442 38.000 0.107 0.000 1.267 425 I HN 0.906 nan 8.210 nan 0.000 0.431 426 G N 6.183 114.764 108.800 -0.364 0.000 2.417 426 G HA2 0.819 4.754 3.960 -0.041 0.000 0.334 426 G HA3 0.819 4.754 3.960 -0.041 0.000 0.334 426 G C -0.957 173.609 174.900 -0.558 0.000 1.150 426 G CA -0.454 44.289 45.100 -0.595 0.000 0.923 426 G HN 0.467 nan 8.290 nan 0.000 0.485 427 I N 0.413 120.933 120.570 -0.084 0.000 2.512 427 I HA 0.222 4.368 4.170 -0.041 0.000 0.287 427 I C -0.150 176.105 176.117 0.229 0.000 1.069 427 I CA -0.598 60.762 61.300 0.100 0.000 1.056 427 I CB 2.508 40.586 38.000 0.129 0.000 1.229 427 I HN 0.524 nan 8.210 nan 0.000 0.429 428 E N 7.644 128.044 120.200 0.332 0.000 2.257 428 E HA 0.284 4.609 4.350 -0.041 0.000 0.278 428 E C -0.974 175.726 176.600 0.167 0.000 1.049 428 E CA -0.213 56.360 56.400 0.289 0.000 0.876 428 E CB 0.702 30.617 29.700 0.358 0.000 1.035 428 E HN 0.527 nan 8.360 nan 0.000 0.419 429 M N 5.259 124.870 119.600 0.018 0.000 2.065 429 M HA 0.222 4.677 4.480 -0.041 0.000 0.332 429 M C -0.936 175.091 176.300 -0.454 0.000 0.988 429 M CA -0.765 54.471 55.300 -0.107 0.000 0.944 429 M CB 1.500 34.069 32.600 -0.052 0.000 1.357 429 M HN 0.192 nan 8.290 nan 0.000 0.388 430 V N 3.215 122.701 119.914 -0.714 0.000 2.555 430 V HA 0.048 4.143 4.120 -0.041 0.000 0.286 430 V C 0.586 176.116 176.094 -0.941 0.000 1.044 430 V CA -0.339 61.315 62.300 -1.077 0.000 1.026 430 V CB 0.224 30.864 31.823 -1.972 0.000 0.981 430 V HN 0.594 nan 8.190 nan 0.000 0.480 431 H N 3.311 122.040 119.070 -0.567 0.000 3.109 431 H HA 0.198 4.729 4.556 -0.042 0.000 0.266 431 H C -0.456 174.435 175.328 -0.728 0.000 1.334 431 H CA -0.376 55.338 56.048 -0.557 0.000 1.456 431 H CB 0.248 29.677 29.762 -0.554 0.000 1.587 431 H HN 0.590 nan 8.280 nan 0.000 0.500 432 D N 2.037 122.176 120.400 -0.435 0.000 2.329 432 D HA 0.234 4.849 4.640 -0.041 0.000 0.232 432 D C 0.859 177.065 176.300 -0.158 0.000 1.088 432 D CA -0.615 53.235 54.000 -0.251 0.000 0.835 432 D CB 0.925 41.733 40.800 0.013 0.000 1.078 432 D HN 0.676 nan 8.370 nan 0.000 0.495 433 G N 2.180 110.864 108.800 -0.193 0.000 4.100 433 G HA2 0.542 4.477 3.960 -0.041 0.000 0.294 433 G HA3 0.542 4.477 3.960 -0.041 0.000 0.294 433 G C 0.641 175.484 174.900 -0.095 0.000 1.040 433 G CA 0.075 45.074 45.100 -0.170 0.000 0.829 433 G HN 0.876 nan 8.290 nan 0.000 0.505 434 G N 1.033 109.817 108.800 -0.027 0.000 2.728 434 G HA2 -0.183 3.752 3.960 -0.041 0.000 0.294 434 G HA3 -0.183 3.752 3.960 -0.041 0.000 0.294 434 G C 0.769 175.640 174.900 -0.048 0.000 1.342 434 G CA 0.024 45.109 45.100 -0.024 0.000 0.866 434 G HN 0.811 nan 8.290 nan 0.000 0.534 435 K N -0.479 119.895 120.400 -0.044 0.000 2.486 435 K HA 0.170 4.466 4.320 -0.041 0.000 0.194 435 K C 1.162 177.757 176.600 -0.010 0.000 1.033 435 K CA 1.548 57.809 56.287 -0.044 0.000 1.004 435 K CB 0.259 32.736 32.500 -0.039 0.000 0.798 435 K HN 0.348 nan 8.250 nan 0.000 0.495 436 E N 1.062 121.257 120.200 -0.009 0.000 2.489 436 E HA 0.036 4.361 4.350 -0.041 0.000 0.193 436 E C 0.236 176.863 176.600 0.044 0.000 1.057 436 E CA 0.349 56.761 56.400 0.020 0.000 0.866 436 E CB 0.751 30.458 29.700 0.012 0.000 0.916 436 E HN 0.332 nan 8.360 nan 0.000 0.500 437 T N -0.862 113.690 114.554 -0.003 0.000 2.654 437 T HA 0.342 4.667 4.350 -0.041 0.000 0.289 437 T C -1.120 173.496 174.700 -0.139 0.000 1.062 437 T CA -0.977 61.105 62.100 -0.031 0.000 1.041 437 T CB 0.573 69.344 68.868 -0.161 0.000 1.417 437 T HN 0.169 nan 8.240 nan 0.000 0.510 438 W N 1.544 122.549 121.300 -0.491 0.000 2.093 438 W HA 0.463 5.102 4.660 -0.036 0.000 0.352 438 W C -0.482 175.899 176.519 -0.229 0.000 1.294 438 W CA -0.393 56.617 57.345 -0.560 0.000 1.290 438 W CB -0.333 28.485 29.460 -1.069 0.000 1.149 438 W HN 0.638 nan 8.180 nan 0.000 0.606 439 H N 1.178 120.230 119.070 -0.030 0.000 3.108 439 H HA 0.331 4.863 4.556 -0.040 0.000 0.329 439 H C -1.240 174.116 175.328 0.046 0.000 0.978 439 H CA 0.045 56.017 56.048 -0.126 0.000 1.413 439 H CB 2.008 31.685 29.762 -0.142 0.000 1.670 439 H HN 0.524 nan 8.280 nan 0.000 0.512 440 S N 2.696 118.330 115.700 -0.111 0.000 2.973 440 S HA 0.892 5.338 4.470 -0.041 0.000 0.317 440 S C -1.644 172.922 174.600 -0.058 0.000 1.196 440 S CA 0.089 58.312 58.200 0.039 0.000 0.894 440 S CB 1.684 64.984 63.200 0.167 0.000 1.292 440 S HN 0.816 nan 8.310 nan 0.000 0.614 441 A N 0.144 123.057 122.820 0.154 0.000 2.566 441 A HA 0.842 5.138 4.320 -0.041 0.000 0.297 441 A C -0.491 177.202 177.584 0.181 0.000 1.059 441 A CA -0.029 51.975 52.037 -0.055 0.000 0.691 441 A CB 0.906 19.840 19.000 -0.110 0.000 1.282 441 A HN 1.335 nan 8.150 nan 0.000 0.401 442 A N 0.536 123.386 122.820 0.050 0.000 2.246 442 A HA 0.861 5.156 4.320 -0.041 0.000 0.291 442 A C 0.163 177.836 177.584 0.149 0.000 1.103 442 A CA -0.184 51.958 52.037 0.174 0.000 0.844 442 A CB 0.448 19.539 19.000 0.152 0.000 1.136 442 A HN 1.092 nan 8.150 nan 0.000 0.500 443 T N 0.767 115.427 114.554 0.177 0.000 2.949 443 T HA 0.600 4.926 4.350 -0.041 0.000 0.300 443 T C -0.402 174.372 174.700 0.122 0.000 0.988 443 T CA 0.161 62.377 62.100 0.193 0.000 0.993 443 T CB 1.243 70.259 68.868 0.247 0.000 0.984 443 T HN 1.103 nan 8.240 nan 0.000 0.442 444 A N 3.468 126.374 122.820 0.143 0.000 2.312 444 A HA 0.866 5.161 4.320 -0.041 0.000 0.326 444 A C -0.628 177.054 177.584 0.164 0.000 1.172 444 A CA -0.592 51.528 52.037 0.138 0.000 0.821 444 A CB 0.240 19.361 19.000 0.201 0.000 1.166 444 A HN 0.754 nan 8.150 nan 0.000 0.493 445 I N 1.673 122.300 120.570 0.094 0.000 2.436 445 I HA 0.374 4.520 4.170 -0.041 0.000 0.289 445 I C -1.156 174.946 176.117 -0.025 0.000 1.010 445 I CA 0.055 61.434 61.300 0.131 0.000 1.098 445 I CB 1.429 39.519 38.000 0.149 0.000 1.266 445 I HN 0.596 nan 8.210 nan 0.000 0.434 446 Y N 4.347 124.678 120.300 0.050 0.000 2.393 446 Y HA 0.670 5.196 4.550 -0.039 0.000 0.341 446 Y C -0.169 175.639 175.900 -0.153 0.000 0.988 446 Y CA -0.397 57.719 58.100 0.027 0.000 1.078 446 Y CB 1.895 40.444 38.460 0.148 0.000 1.203 446 Y HN 0.488 nan 8.280 nan 0.000 0.453 447 c N 3.048 121.475 118.600 -0.289 0.000 2.802 447 c HA 0.412 4.958 4.570 -0.041 0.000 0.307 447 c C -0.505 172.909 174.090 -1.128 0.000 1.222 447 c CA -1.232 54.635 56.329 -0.770 0.000 1.580 447 c CB 1.697 43.934 42.510 -0.456 0.000 2.119 447 c HN 0.751 nan 8.230 nan 0.000 0.479 448 L N 4.132 124.400 121.223 -1.591 0.000 2.562 448 L HA 0.393 4.708 4.340 -0.041 0.000 0.271 448 L C -0.006 176.598 176.870 -0.442 0.000 1.167 448 L CA 1.233 55.468 54.840 -1.008 0.000 0.917 448 L CB -0.202 41.439 42.059 -0.696 0.000 1.187 448 L HN 0.766 nan 8.230 nan 0.000 0.482 449 M N 4.699 124.147 119.600 -0.254 0.000 2.234 449 M HA 0.686 5.142 4.480 -0.041 0.000 0.267 449 M C 0.151 176.421 176.300 -0.049 0.000 1.022 449 M CA -0.118 55.103 55.300 -0.132 0.000 0.993 449 M CB 1.315 33.837 32.600 -0.130 0.000 1.836 449 M HN 0.729 nan 8.290 nan 0.000 0.479 450 G N 2.941 111.727 108.800 -0.024 0.000 2.645 450 G HA2 -0.161 3.775 3.960 -0.041 0.000 0.246 450 G HA3 -0.161 3.775 3.960 -0.041 0.000 0.246 450 G C -0.469 174.455 174.900 0.039 0.000 1.322 450 G CA 0.038 45.142 45.100 0.006 0.000 0.898 450 G HN 1.685 nan 8.290 nan 0.000 0.573 451 S N -1.106 114.621 115.700 0.044 0.000 2.759 451 S HA 1.027 5.472 4.470 -0.041 0.000 0.310 451 S C 0.969 175.610 174.600 0.068 0.000 1.123 451 S CA 0.680 58.920 58.200 0.066 0.000 0.959 451 S CB 1.632 64.863 63.200 0.051 0.000 1.172 451 S HN 3.035 nan 8.310 nan 0.000 0.539 452 G N 0.166 109.013 108.800 0.078 0.000 2.466 452 G HA2 0.083 4.019 3.960 -0.041 0.000 0.218 452 G HA3 0.083 4.019 3.960 -0.041 0.000 0.218 452 G C -1.361 173.599 174.900 0.100 0.000 1.237 452 G CA -0.089 45.055 45.100 0.072 0.000 0.954 452 G HN 1.252 nan 8.290 nan 0.000 0.580 453 Q N -0.225 119.629 119.800 0.090 0.000 2.387 453 Q HA 0.698 5.013 4.340 -0.041 0.000 0.273 453 Q C -0.056 176.015 176.000 0.119 0.000 1.089 453 Q CA -1.063 54.805 55.803 0.109 0.000 0.824 453 Q CB 2.512 31.299 28.738 0.082 0.000 1.367 453 Q HN 1.300 nan 8.270 nan 0.000 0.443 454 L N 2.047 123.357 121.223 0.145 0.000 2.559 454 L HA -0.113 4.202 4.340 -0.041 0.000 0.274 454 L C -0.019 176.946 176.870 0.157 0.000 1.205 454 L CA -0.052 54.889 54.840 0.170 0.000 0.907 454 L CB 0.292 42.455 42.059 0.173 0.000 1.153 454 L HN 0.619 nan 8.230 nan 0.000 0.490 455 L N 5.164 126.497 121.223 0.183 0.000 2.388 455 L HA 0.244 4.560 4.340 -0.041 0.000 0.209 455 L C -0.122 176.935 176.870 0.312 0.000 1.061 455 L CA 0.749 55.688 54.840 0.164 0.000 0.834 455 L CB -0.304 41.788 42.059 0.054 0.000 1.029 455 L HN 0.624 nan 8.230 nan 0.000 0.473 456 W N 1.063 122.443 121.300 0.134 0.000 3.033 456 W HA 0.316 4.951 4.660 -0.042 0.000 0.336 456 W C -0.348 176.295 176.519 0.206 0.000 1.173 456 W CA -1.651 55.771 57.345 0.128 0.000 1.185 456 W CB 1.155 30.666 29.460 0.086 0.000 1.425 456 W HN 0.040 nan 8.180 nan 0.000 0.536 457 D N 0.508 120.992 120.400 0.141 0.000 2.466 457 D HA 0.517 5.133 4.640 -0.041 0.000 0.262 457 D C -0.821 175.478 176.300 -0.001 0.000 1.177 457 D CA -0.244 53.806 54.000 0.084 0.000 1.035 457 D CB 1.521 42.313 40.800 -0.014 0.000 1.105 457 D HN 0.093 nan 8.370 nan 0.000 0.551 458 T N -0.117 114.474 114.554 0.062 0.000 2.824 458 T HA 0.467 4.792 4.350 -0.041 0.000 0.282 458 T C -0.055 174.634 174.700 -0.019 0.000 0.993 458 T CA -0.765 61.351 62.100 0.027 0.000 0.967 458 T CB 1.445 70.406 68.868 0.156 0.000 0.960 458 T HN 0.471 nan 8.240 nan 0.000 0.441 459 V N 0.781 120.657 119.914 -0.063 0.000 2.881 459 V HA 0.720 4.815 4.120 -0.041 0.000 0.316 459 V C 1.243 177.334 176.094 -0.005 0.000 1.070 459 V CA -0.378 61.899 62.300 -0.038 0.000 0.976 459 V CB 1.351 33.132 31.823 -0.069 0.000 1.038 459 V HN 0.943 nan 8.190 nan 0.000 0.446 460 T N -1.466 113.103 114.554 0.026 0.000 3.014 460 T HA 0.268 4.594 4.350 -0.041 0.000 0.263 460 T C 1.654 176.381 174.700 0.045 0.000 1.078 460 T CA 1.482 63.625 62.100 0.071 0.000 1.135 460 T CB -0.225 68.751 68.868 0.179 0.000 0.895 460 T HN 2.519 nan 8.240 nan 0.000 0.480 461 G N 0.551 109.361 108.800 0.018 0.000 2.179 461 G HA2 -0.224 3.711 3.960 -0.041 0.000 0.260 461 G HA3 -0.224 3.711 3.960 -0.041 0.000 0.260 461 G C 0.092 174.987 174.900 -0.007 0.000 0.977 461 G CA 0.079 45.172 45.100 -0.012 0.000 0.641 461 G HN 0.771 nan 8.290 nan 0.000 0.533 462 V N 1.576 121.511 119.914 0.034 0.000 2.465 462 V HA 0.529 4.624 4.120 -0.041 0.000 0.279 462 V C -0.042 176.067 176.094 0.025 0.000 1.045 462 V CA -0.356 61.953 62.300 0.015 0.000 0.938 462 V CB 1.799 33.612 31.823 -0.017 0.000 0.986 462 V HN 0.361 nan 8.190 nan 0.000 0.467 463 D N 4.611 125.021 120.400 0.016 0.000 2.329 463 D HA 0.316 4.931 4.640 -0.041 0.000 0.232 463 D C 0.733 177.058 176.300 0.042 0.000 1.088 463 D CA -0.413 53.597 54.000 0.018 0.000 0.835 463 D CB 1.597 42.406 40.800 0.014 0.000 1.078 463 D HN 0.467 nan 8.370 nan 0.000 0.495 464 M N 2.626 122.226 119.600 -0.000 0.000 2.557 464 M HA -0.013 4.442 4.480 -0.041 0.000 0.259 464 M C 1.712 178.045 176.300 0.055 0.000 1.086 464 M CA 0.433 55.722 55.300 -0.018 0.000 1.096 464 M CB 0.140 32.560 32.600 -0.300 0.000 1.424 464 M HN 0.495 nan 8.290 nan 0.000 0.488 465 A N 0.539 123.383 122.820 0.041 0.000 2.119 465 A HA 0.124 4.419 4.320 -0.041 0.000 0.217 465 A C 1.252 178.891 177.584 0.092 0.000 1.153 465 A CA 0.504 52.574 52.037 0.056 0.000 0.692 465 A CB -0.236 18.781 19.000 0.028 0.000 0.799 465 A HN 0.350 nan 8.150 nan 0.000 0.458 466 L N 0.000 121.283 121.223 0.100 0.000 2.949 466 L HA 0.000 4.316 4.340 -0.041 0.000 0.249 466 L CA 0.000 54.889 54.840 0.082 0.000 0.813 466 L CB 0.000 42.090 42.059 0.052 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502