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 3i9m_1_A DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFD TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS VEVHNLQPEK VQTLEAWVIH DATA SEQUENCE GGREDSRDLc QDPTIKELES IISKRNIQFS cKNIYRPDKF LQcVKNPEDS DATA SEQUENCE Sc 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 45 R HA 0.000 nan 4.340 nan 0.000 0.208 45 R C 0.000 176.311 176.300 0.018 0.000 0.893 45 R CA 0.000 56.071 56.100 -0.049 0.000 0.921 45 R CB 0.000 30.107 30.300 -0.322 0.000 0.687 46 W N 1.054 122.356 121.300 0.003 0.000 3.220 46 W HA 0.318 4.905 4.660 -0.122 0.000 0.328 46 W C 0.099 176.618 176.519 0.001 0.000 1.205 46 W CA -0.350 56.996 57.345 0.003 0.000 1.773 46 W CB 0.451 29.912 29.460 0.002 0.000 1.086 46 W HN 0.382 nan 8.180 nan 0.000 0.622 47 R N 0.758 121.049 120.500 -0.349 0.000 2.515 47 R HA 0.292 4.558 4.340 -0.123 0.000 0.278 47 R C -0.640 175.516 176.300 -0.240 0.000 1.107 47 R CA -0.632 55.343 56.100 -0.208 0.000 0.945 47 R CB 1.231 31.431 30.300 -0.167 0.000 1.219 47 R HN -0.136 nan 8.270 nan 0.000 0.434 48 Q N 1.507 121.226 119.800 -0.134 0.000 2.199 48 Q HA 0.271 4.538 4.340 -0.123 0.000 0.232 48 Q C 0.531 176.419 176.000 -0.188 0.000 0.969 48 Q CA -0.443 55.281 55.803 -0.133 0.000 0.925 48 Q CB 1.528 30.241 28.738 -0.041 0.000 1.198 48 Q HN 0.737 nan 8.270 nan 0.000 0.494 49 T N -0.163 114.224 114.554 -0.279 0.000 2.777 49 T HA -0.079 4.198 4.350 -0.123 0.000 0.266 49 T C 0.114 174.432 174.700 -0.637 0.000 1.040 49 T CA 1.257 63.017 62.100 -0.567 0.000 1.141 49 T CB -0.030 68.355 68.868 -0.806 0.000 0.868 49 T HN 0.427 nan 8.240 nan 0.000 0.444 50 W N -0.270 121.009 121.300 -0.036 0.000 2.671 50 W HA 0.476 5.067 4.660 -0.115 0.000 0.360 50 W C 1.228 177.735 176.519 -0.020 0.000 1.128 50 W CA -0.988 56.340 57.345 -0.027 0.000 1.184 50 W CB 1.114 30.553 29.460 -0.034 0.000 1.415 50 W HN -0.271 nan 8.180 nan 0.000 0.604 51 S N 0.210 116.079 115.700 0.282 0.000 2.528 51 S HA 0.131 4.528 4.470 -0.123 0.000 0.219 51 S C 0.598 175.266 174.600 0.113 0.000 0.985 51 S CA 0.155 58.444 58.200 0.148 0.000 0.914 51 S CB -0.120 63.151 63.200 0.119 0.000 0.776 51 S HN 0.540 nan 8.310 nan 0.000 0.526 52 G N 2.145 111.015 108.800 0.116 0.000 2.462 52 G HA2 0.537 4.423 3.960 -0.123 0.000 0.319 52 G HA3 0.537 4.423 3.960 -0.123 0.000 0.319 52 G C -3.065 171.870 174.900 0.058 0.000 1.171 52 G CA -1.858 43.278 45.100 0.061 0.000 0.920 52 G HN -0.017 nan 8.290 nan 0.000 0.499 53 P HA 0.081 nan 4.420 nan 0.000 0.264 53 P C 0.762 178.076 177.300 0.024 0.000 1.173 53 P CA 0.267 63.389 63.100 0.036 0.000 0.761 53 P CB 0.545 32.260 31.700 0.026 0.000 0.794 54 G N 1.724 110.554 108.800 0.050 0.000 2.588 54 G HA2 0.263 4.150 3.960 -0.123 0.000 0.281 54 G HA3 0.263 4.150 3.960 -0.123 0.000 0.281 54 G C -0.466 174.446 174.900 0.019 0.000 1.236 54 G CA -0.367 44.761 45.100 0.048 0.000 0.969 54 G HN 0.397 nan 8.290 nan 0.000 0.504 55 T N 1.082 115.615 114.554 -0.035 0.000 2.933 55 T HA 0.184 4.460 4.350 -0.123 0.000 0.306 55 T C 0.877 175.652 174.700 0.125 0.000 1.045 55 T CA 0.395 62.429 62.100 -0.110 0.000 1.143 55 T CB 0.206 68.843 68.868 -0.386 0.000 1.003 55 T HN 0.482 nan 8.240 nan 0.000 0.540 56 T N 4.362 118.990 114.554 0.123 0.000 2.934 56 T HA 0.099 4.375 4.350 -0.123 0.000 0.306 56 T C 0.761 175.672 174.700 0.350 0.000 1.042 56 T CA -0.314 61.928 62.100 0.237 0.000 1.145 56 T CB 0.129 69.170 68.868 0.288 0.000 0.982 56 T HN 0.606 nan 8.240 nan 0.000 0.544 57 K N 3.083 123.632 120.400 0.248 0.000 2.485 57 K HA 0.112 4.359 4.320 -0.123 0.000 0.277 57 K C 0.302 177.006 176.600 0.173 0.000 0.990 57 K CA -0.357 56.036 56.287 0.177 0.000 0.994 57 K CB 0.326 32.858 32.500 0.055 0.000 0.906 57 K HN 0.538 nan 8.250 nan 0.000 0.488 58 R N 0.944 121.511 120.500 0.112 0.000 3.516 58 R HA -0.239 4.027 4.340 -0.123 0.000 0.271 58 R C 0.397 176.768 176.300 0.118 0.000 1.098 58 R CA 0.728 56.870 56.100 0.070 0.000 0.732 58 R CB -2.208 28.082 30.300 -0.017 0.000 1.152 58 R HN 0.801 nan 8.270 nan 0.000 0.455 59 F N 1.722 121.754 119.950 0.137 0.000 2.063 59 F HA -0.177 4.270 4.527 -0.132 0.000 0.298 59 F C -0.565 175.075 175.800 -0.268 0.000 1.105 59 F CA 2.174 60.179 58.000 0.010 0.000 1.215 59 F CB -0.808 38.271 39.000 0.132 0.000 0.972 59 F HN 0.100 nan 8.300 nan 0.000 0.483 60 P HA -0.140 nan 4.420 nan 0.000 0.216 60 P C 1.299 178.000 177.300 -0.998 0.000 1.153 60 P CA 2.007 64.362 63.100 -1.242 0.000 0.848 60 P CB -0.003 31.277 31.700 -0.701 0.000 0.787 61 E N -1.134 118.756 120.200 -0.516 0.000 2.072 61 E HA -0.117 4.159 4.350 -0.123 0.000 0.191 61 E C 2.020 178.410 176.600 -0.350 0.000 0.985 61 E CA 1.564 57.743 56.400 -0.368 0.000 0.801 61 E CB -1.267 28.308 29.700 -0.208 0.000 0.750 61 E HN 0.170 nan 8.360 nan 0.000 0.452 62 T N 0.338 114.691 114.554 -0.335 0.000 2.652 62 T HA -0.154 4.123 4.350 -0.123 0.000 0.267 62 T C 2.016 176.504 174.700 -0.353 0.000 1.039 62 T CA 1.440 63.376 62.100 -0.274 0.000 1.153 62 T CB -0.386 68.366 68.868 -0.193 0.000 0.863 62 T HN -0.035 nan 8.240 nan 0.000 0.428 63 V N 1.329 120.886 119.914 -0.596 0.000 2.287 63 V HA -0.132 3.914 4.120 -0.123 0.000 0.248 63 V C 2.438 178.347 176.094 -0.309 0.000 1.053 63 V CA 1.442 63.419 62.300 -0.538 0.000 1.027 63 V CB -0.714 30.609 31.823 -0.833 0.000 0.646 63 V HN 0.297 nan 8.190 nan 0.000 0.447 64 L N 0.413 121.399 121.223 -0.394 0.000 2.083 64 L HA -0.111 4.155 4.340 -0.123 0.000 0.209 64 L C 2.436 179.237 176.870 -0.114 0.000 1.083 64 L CA 2.258 56.963 54.840 -0.225 0.000 0.752 64 L CB -0.789 41.084 42.059 -0.309 0.000 0.899 64 L HN 0.256 nan 8.230 nan 0.000 0.433 65 A N -0.808 121.933 122.820 -0.132 0.000 1.898 65 A HA -0.181 4.065 4.320 -0.123 0.000 0.216 65 A C 2.396 179.999 177.584 0.031 0.000 1.181 65 A CA 1.471 53.477 52.037 -0.050 0.000 0.620 65 A CB -0.474 18.487 19.000 -0.064 0.000 0.819 65 A HN 0.429 nan 8.150 nan 0.000 0.442 66 R N -1.100 119.414 120.500 0.022 0.000 2.091 66 R HA -0.187 4.079 4.340 -0.123 0.000 0.238 66 R C 2.399 178.873 176.300 0.291 0.000 1.136 66 R CA 1.557 57.763 56.100 0.177 0.000 0.959 66 R CB -0.942 29.355 30.300 -0.004 0.000 0.856 66 R HN 0.673 nan 8.270 nan 0.000 0.437 67 c N 0.311 119.003 118.600 0.153 0.000 2.436 67 c HA -0.085 4.412 4.570 -0.123 0.000 0.277 67 c C 2.648 176.835 174.090 0.162 0.000 1.241 67 c CA 0.770 57.196 56.329 0.162 0.000 1.721 67 c CB -0.797 41.772 42.510 0.099 0.000 2.043 67 c HN 0.310 nan 8.230 nan 0.000 0.472 68 V N 1.523 121.498 119.914 0.101 0.000 2.252 68 V HA -0.293 3.753 4.120 -0.123 0.000 0.249 68 V C 2.574 178.729 176.094 0.101 0.000 1.056 68 V CA 2.641 64.989 62.300 0.080 0.000 1.022 68 V CB -0.956 30.890 31.823 0.040 0.000 0.641 68 V HN 0.669 nan 8.190 nan 0.000 0.445 69 K N -0.906 119.572 120.400 0.129 0.000 2.009 69 K HA -0.265 3.982 4.320 -0.123 0.000 0.210 69 K C 2.258 178.919 176.600 0.102 0.000 1.049 69 K CA 2.148 58.508 56.287 0.122 0.000 0.929 69 K CB -0.497 32.110 32.500 0.178 0.000 0.714 69 K HN 0.489 nan 8.250 nan 0.000 0.440 70 Y N 1.593 121.917 120.300 0.040 0.000 2.151 70 Y HA -0.283 4.198 4.550 -0.114 0.000 0.284 70 Y C 2.382 178.334 175.900 0.087 0.000 1.166 70 Y CA 2.548 60.624 58.100 -0.040 0.000 1.163 70 Y CB -0.471 37.919 38.460 -0.118 0.000 0.974 70 Y HN 0.375 nan 8.280 nan 0.000 0.511 71 T N -3.036 111.643 114.554 0.208 0.000 3.055 71 T HA -0.066 4.210 4.350 -0.123 0.000 0.265 71 T C 1.455 176.181 174.700 0.044 0.000 1.111 71 T CA 1.259 63.441 62.100 0.138 0.000 1.118 71 T CB -0.243 68.697 68.868 0.120 0.000 0.909 71 T HN 0.480 nan 8.240 nan 0.000 0.501 72 E N 0.789 120.997 120.200 0.014 0.000 2.076 72 E HA 0.108 4.384 4.350 -0.123 0.000 0.190 72 E C 2.003 178.547 176.600 -0.093 0.000 0.979 72 E CA 0.880 57.265 56.400 -0.024 0.000 0.807 72 E CB -0.170 29.521 29.700 -0.015 0.000 0.761 72 E HN 0.531 nan 8.360 nan 0.000 0.454 73 I N 0.133 120.596 120.570 -0.179 0.000 2.286 73 I HA -0.155 3.941 4.170 -0.123 0.000 0.245 73 I C 0.386 176.208 176.117 -0.492 0.000 1.104 73 I CA 0.828 61.907 61.300 -0.369 0.000 1.397 73 I CB -0.045 37.647 38.000 -0.513 0.000 1.072 73 I HN 0.028 nan 8.210 nan 0.000 0.417 74 H N 1.720 120.606 119.070 -0.307 0.000 2.641 74 H HA 0.163 4.650 4.556 -0.115 0.000 0.295 74 H C -1.664 173.607 175.328 -0.094 0.000 1.070 74 H CA -1.963 53.931 56.048 -0.256 0.000 1.257 74 H CB 0.476 29.944 29.762 -0.490 0.000 1.393 74 H HN -0.015 nan 8.280 nan 0.000 0.464 75 P HA -0.219 nan 4.420 nan 0.000 0.220 75 P C 1.235 178.596 177.300 0.102 0.000 1.148 75 P CA 1.082 64.211 63.100 0.048 0.000 0.803 75 P CB 0.539 32.250 31.700 0.019 0.000 0.782 76 E N -0.325 119.946 120.200 0.120 0.000 2.265 76 E HA -0.140 4.137 4.350 -0.123 0.000 0.196 76 E C 1.269 178.017 176.600 0.247 0.000 0.996 76 E CA 1.142 57.627 56.400 0.142 0.000 0.832 76 E CB -0.586 29.187 29.700 0.121 0.000 0.756 76 E HN 0.224 nan 8.360 nan 0.000 0.491 77 M N 0.187 119.933 119.600 0.244 0.000 2.313 77 M HA 0.263 4.669 4.480 -0.123 0.000 0.273 77 M C 1.621 178.015 176.300 0.157 0.000 1.049 77 M CA -0.132 55.304 55.300 0.226 0.000 1.004 77 M CB -0.040 32.715 32.600 0.257 0.000 1.461 77 M HN 0.010 nan 8.290 nan 0.000 0.514 78 R N 0.809 121.435 120.500 0.209 0.000 2.153 78 R HA -0.221 4.045 4.340 -0.123 0.000 0.252 78 R C 2.195 178.581 176.300 0.142 0.000 1.158 78 R CA 2.192 58.380 56.100 0.145 0.000 0.975 78 R CB -0.492 29.885 30.300 0.128 0.000 0.871 78 R HN 0.574 nan 8.270 nan 0.000 0.450 79 H N -0.620 118.482 119.070 0.053 0.000 2.403 79 H HA 0.071 4.553 4.556 -0.123 0.000 0.298 79 H C 0.727 176.088 175.328 0.054 0.000 1.059 79 H CA 0.178 56.254 56.048 0.046 0.000 1.363 79 H CB -0.969 28.817 29.762 0.039 0.000 1.410 79 H HN -0.112 nan 8.280 nan 0.000 0.528 80 V N 3.447 122.996 119.914 -0.609 0.000 2.742 80 V HA -0.179 3.868 4.120 -0.123 0.000 0.302 80 V C 0.422 176.450 176.094 -0.110 0.000 1.133 80 V CA 0.984 63.049 62.300 -0.392 0.000 1.284 80 V CB -0.092 31.559 31.823 -0.287 0.000 0.850 80 V HN 0.434 nan 8.190 nan 0.000 0.494 81 D N 4.443 124.812 120.400 -0.051 0.000 2.339 81 D HA 0.148 4.715 4.640 -0.123 0.000 0.241 81 D C 0.781 177.098 176.300 0.027 0.000 1.183 81 D CA -0.194 53.810 54.000 0.007 0.000 0.859 81 D CB 1.037 41.852 40.800 0.024 0.000 1.067 81 D HN 0.566 nan 8.370 nan 0.000 0.484 82 c N 2.954 121.579 118.600 0.041 0.000 2.450 82 c HA -0.088 4.408 4.570 -0.123 0.000 0.279 82 c C 2.320 176.473 174.090 0.106 0.000 1.335 82 c CA 0.346 56.715 56.329 0.067 0.000 1.749 82 c CB -0.616 41.928 42.510 0.057 0.000 1.963 82 c HN 0.707 nan 8.230 nan 0.000 0.501 83 Q N 1.439 121.294 119.800 0.092 0.000 2.124 83 Q HA -0.124 4.142 4.340 -0.123 0.000 0.202 83 Q C 2.222 178.304 176.000 0.137 0.000 0.977 83 Q CA 2.169 58.050 55.803 0.130 0.000 0.850 83 Q CB -0.334 28.459 28.738 0.093 0.000 0.901 83 Q HN 0.611 nan 8.270 nan 0.000 0.429 84 S N -0.854 114.898 115.700 0.087 0.000 2.368 84 S HA -0.121 4.275 4.470 -0.123 0.000 0.225 84 S C 1.931 176.576 174.600 0.074 0.000 1.030 84 S CA 1.174 59.411 58.200 0.062 0.000 0.999 84 S CB -0.449 62.775 63.200 0.041 0.000 0.844 84 S HN 0.267 nan 8.310 nan 0.000 0.459 85 V N 1.568 121.541 119.914 0.099 0.000 2.252 85 V HA -0.236 3.810 4.120 -0.123 0.000 0.249 85 V C 1.960 178.186 176.094 0.221 0.000 1.056 85 V CA 1.898 64.279 62.300 0.135 0.000 1.022 85 V CB -0.788 31.114 31.823 0.131 0.000 0.641 85 V HN 0.730 nan 8.190 nan 0.000 0.445 86 W N 1.201 122.529 121.300 0.048 0.000 2.338 86 W HA -0.225 4.357 4.660 -0.130 0.000 0.304 86 W C 2.144 178.696 176.519 0.054 0.000 1.212 86 W CA 1.975 59.336 57.345 0.027 0.000 1.264 86 W CB -0.238 29.193 29.460 -0.049 0.000 1.142 86 W HN 0.361 nan 8.180 nan 0.000 0.512 87 D N 0.625 120.956 120.400 -0.115 0.000 2.123 87 D HA -0.162 4.405 4.640 -0.123 0.000 0.196 87 D C 2.333 178.503 176.300 -0.217 0.000 0.992 87 D CA 2.096 55.954 54.000 -0.238 0.000 0.833 87 D CB -0.829 39.927 40.800 -0.074 0.000 0.954 87 D HN 0.204 nan 8.370 nan 0.000 0.455 88 A N 0.001 122.769 122.820 -0.086 0.000 1.929 88 A HA -0.118 4.128 4.320 -0.123 0.000 0.216 88 A C 2.013 179.583 177.584 -0.023 0.000 1.176 88 A CA 0.624 52.631 52.037 -0.050 0.000 0.628 88 A CB -0.721 18.278 19.000 -0.002 0.000 0.816 88 A HN 0.160 nan 8.150 nan 0.000 0.444 89 F N 0.690 120.541 119.950 -0.164 0.000 2.113 89 F HA -0.046 4.406 4.527 -0.126 0.000 0.297 89 F C 2.171 177.821 175.800 -0.250 0.000 1.103 89 F CA 1.609 59.554 58.000 -0.092 0.000 1.248 89 F CB -0.285 38.673 39.000 -0.070 0.000 0.999 89 F HN 0.103 nan 8.300 nan 0.000 0.475 90 K N -0.296 119.805 120.400 -0.499 0.000 2.063 90 K HA -0.146 4.101 4.320 -0.123 0.000 0.208 90 K C 2.292 178.541 176.600 -0.585 0.000 1.048 90 K CA 1.286 57.059 56.287 -0.857 0.000 0.928 90 K CB -0.979 30.878 32.500 -1.072 0.000 0.713 90 K HN 0.419 nan 8.250 nan 0.000 0.442 91 G N 0.734 109.320 108.800 -0.357 0.000 2.450 91 G HA2 -0.263 3.623 3.960 -0.123 0.000 0.220 91 G HA3 -0.263 3.623 3.960 -0.123 0.000 0.220 91 G C 1.516 176.295 174.900 -0.202 0.000 1.130 91 G CA 1.028 45.981 45.100 -0.244 0.000 0.760 91 G HN 0.384 nan 8.290 nan 0.000 0.557 92 A N 0.416 123.133 122.820 -0.172 0.000 1.969 92 A HA 0.211 4.458 4.320 -0.123 0.000 0.218 92 A C 1.989 179.511 177.584 -0.103 0.000 1.169 92 A CA 1.647 53.531 52.037 -0.256 0.000 0.635 92 A CB -0.327 18.290 19.000 -0.638 0.000 0.810 92 A HN 0.864 nan 8.150 nan 0.000 0.445 93 F N -2.962 116.930 119.950 -0.096 0.000 2.819 93 F HA 0.487 4.945 4.527 -0.116 0.000 0.325 93 F C 0.122 175.935 175.800 0.022 0.000 1.041 93 F CA -1.106 56.900 58.000 0.010 0.000 1.184 93 F CB 0.247 39.358 39.000 0.185 0.000 1.019 93 F HN -0.183 nan 8.300 nan 0.000 0.590 94 I N 2.437 122.646 120.570 -0.601 0.000 2.692 94 I HA 0.059 4.155 4.170 -0.123 0.000 0.284 94 I C 1.183 177.208 176.117 -0.154 0.000 1.159 94 I CA 0.390 61.436 61.300 -0.423 0.000 1.423 94 I CB 0.422 38.124 38.000 -0.496 0.000 1.380 94 I HN 0.485 nan 8.210 nan 0.000 0.580 95 S N 2.846 118.505 115.700 -0.067 0.000 3.380 95 S HA -0.193 4.204 4.470 -0.123 0.000 0.300 95 S C 0.254 174.902 174.600 0.081 0.000 1.255 95 S CA 0.991 59.174 58.200 -0.029 0.000 0.963 95 S CB -1.059 62.095 63.200 -0.077 0.000 1.106 95 S HN 0.677 nan 8.310 nan 0.000 0.629 96 K N 0.835 121.323 120.400 0.146 0.000 2.259 96 K HA 0.370 4.616 4.320 -0.123 0.000 0.249 96 K C -0.117 176.666 176.600 0.305 0.000 0.942 96 K CA -0.881 55.558 56.287 0.252 0.000 0.816 96 K CB 0.937 33.528 32.500 0.151 0.000 1.155 96 K HN 0.244 nan 8.250 nan 0.000 0.428 97 H N 4.527 123.743 119.070 0.243 0.000 2.886 97 H HA 0.035 4.516 4.556 -0.124 0.000 0.329 97 H C -1.848 173.522 175.328 0.069 0.000 1.044 97 H CA -1.157 54.977 56.048 0.142 0.000 1.456 97 H CB 1.148 30.867 29.762 -0.071 0.000 1.464 97 H HN 0.338 nan 8.280 nan 0.000 0.573 98 P HA 0.042 nan 4.420 nan 0.000 0.253 98 P C 0.425 177.649 177.300 -0.128 0.000 1.260 98 P CA 0.250 63.303 63.100 -0.078 0.000 0.800 98 P CB -0.089 31.454 31.700 -0.262 0.000 1.162 99 c N -0.781 117.920 118.600 0.168 0.000 3.000 99 c HA 0.286 4.783 4.570 -0.123 0.000 0.286 99 c C 0.996 175.097 174.090 0.017 0.000 1.343 99 c CA 0.135 56.483 56.329 0.032 0.000 1.742 99 c CB -1.352 41.184 42.510 0.042 0.000 2.200 99 c HN 0.156 nan 8.230 nan 0.000 0.621 100 D N 0.748 121.190 120.400 0.071 0.000 2.895 100 D HA 0.236 4.803 4.640 -0.123 0.000 0.350 100 D C -0.032 176.291 176.300 0.038 0.000 1.389 100 D CA 0.013 54.016 54.000 0.005 0.000 0.812 100 D CB -0.012 40.753 40.800 -0.058 0.000 1.164 100 D HN 0.090 nan 8.370 nan 0.000 0.455 101 I N 1.374 121.976 120.570 0.053 0.000 2.472 101 I HA 0.312 4.408 4.170 -0.123 0.000 0.290 101 I C 1.065 177.228 176.117 0.078 0.000 1.016 101 I CA -0.282 61.062 61.300 0.073 0.000 1.348 101 I CB 0.954 39.026 38.000 0.121 0.000 1.417 101 I HN 0.103 nan 8.210 nan 0.000 0.521 102 T N 0.603 115.199 114.554 0.070 0.000 2.916 102 T HA 0.396 4.673 4.350 -0.123 0.000 0.292 102 T C 0.736 175.512 174.700 0.126 0.000 1.055 102 T CA -0.741 61.406 62.100 0.078 0.000 1.009 102 T CB 2.173 71.064 68.868 0.039 0.000 1.118 102 T HN 0.571 nan 8.240 nan 0.000 0.497 103 E N 0.385 120.658 120.200 0.121 0.000 2.160 103 E HA -0.189 4.087 4.350 -0.123 0.000 0.195 103 E C 1.592 178.259 176.600 0.112 0.000 0.991 103 E CA 1.430 57.913 56.400 0.139 0.000 0.810 103 E CB -0.028 29.717 29.700 0.076 0.000 0.742 103 E HN 0.732 nan 8.360 nan 0.000 0.466 104 E N 0.848 121.083 120.200 0.060 0.000 2.153 104 E HA -0.162 4.114 4.350 -0.123 0.000 0.194 104 E C 1.619 178.224 176.600 0.009 0.000 0.988 104 E CA 0.885 57.303 56.400 0.031 0.000 0.811 104 E CB -0.015 29.694 29.700 0.015 0.000 0.746 104 E HN 0.190 nan 8.360 nan 0.000 0.466 105 D N -0.344 120.043 120.400 -0.022 0.000 2.182 105 D HA -0.176 4.391 4.640 -0.123 0.000 0.201 105 D C 1.071 177.251 176.300 -0.200 0.000 0.986 105 D CA 1.147 55.066 54.000 -0.135 0.000 0.847 105 D CB -0.083 40.585 40.800 -0.220 0.000 0.942 105 D HN 0.374 nan 8.370 nan 0.000 0.467 106 Y N 0.494 120.806 120.300 0.021 0.000 2.466 106 Y HA 0.018 4.512 4.550 -0.092 0.000 0.272 106 Y C 2.236 178.106 175.900 -0.051 0.000 1.169 106 Y CA -0.209 57.881 58.100 -0.017 0.000 1.285 106 Y CB 0.412 38.852 38.460 -0.033 0.000 1.078 106 Y HN -0.186 nan 8.280 nan 0.000 0.523 107 Q N 0.308 120.153 119.800 0.075 0.000 2.084 107 Q HA -0.117 4.149 4.340 -0.123 0.000 0.202 107 Q C -0.584 175.427 176.000 0.018 0.000 0.978 107 Q CA 1.391 57.215 55.803 0.035 0.000 0.844 107 Q CB -1.724 27.026 28.738 0.020 0.000 0.898 107 Q HN 0.385 nan 8.270 nan 0.000 0.426 108 P HA -0.155 nan 4.420 nan 0.000 0.215 108 P C 1.577 178.882 177.300 0.007 0.000 1.157 108 P CA 0.837 63.938 63.100 0.001 0.000 0.868 108 P CB -0.106 31.585 31.700 -0.015 0.000 0.788 109 L N -1.662 119.571 121.223 0.017 0.000 2.017 109 L HA -0.141 4.125 4.340 -0.123 0.000 0.208 109 L C 2.163 179.023 176.870 -0.016 0.000 1.073 109 L CA 2.054 56.898 54.840 0.006 0.000 0.745 109 L CB -1.217 40.838 42.059 -0.006 0.000 0.894 109 L HN -0.117 nan 8.230 nan 0.000 0.432 110 M N -0.367 119.222 119.600 -0.018 0.000 2.080 110 M HA -0.263 4.143 4.480 -0.123 0.000 0.260 110 M C 2.307 178.595 176.300 -0.021 0.000 1.068 110 M CA 1.715 56.987 55.300 -0.046 0.000 1.109 110 M CB -1.246 31.328 32.600 -0.042 0.000 1.342 110 M HN 0.343 nan 8.290 nan 0.000 0.405 111 K N 0.467 120.864 120.400 -0.004 0.000 2.026 111 K HA -0.134 4.112 4.320 -0.123 0.000 0.208 111 K C 1.984 178.593 176.600 0.014 0.000 1.048 111 K CA 1.183 57.474 56.287 0.007 0.000 0.929 111 K CB -0.112 32.394 32.500 0.010 0.000 0.713 111 K HN 0.298 nan 8.250 nan 0.000 0.439 112 L N -0.366 120.864 121.223 0.010 0.000 2.141 112 L HA -0.060 4.206 4.340 -0.123 0.000 0.209 112 L C 2.130 179.003 176.870 0.005 0.000 1.094 112 L CA 1.125 55.973 54.840 0.014 0.000 0.763 112 L CB -0.286 41.782 42.059 0.015 0.000 0.908 112 L HN 0.346 nan 8.230 nan 0.000 0.437 113 G N -0.912 107.884 108.800 -0.007 0.000 3.284 113 G HA2 0.014 3.901 3.960 -0.123 0.000 0.236 113 G HA3 0.014 3.901 3.960 -0.123 0.000 0.236 113 G C 0.481 175.377 174.900 -0.007 0.000 1.158 113 G CA -0.208 44.880 45.100 -0.021 0.000 0.774 113 G HN 0.128 nan 8.290 nan 0.000 0.545 114 T N 0.825 115.388 114.554 0.014 0.000 2.891 114 T HA 0.220 4.497 4.350 -0.123 0.000 0.296 114 T C -0.080 174.650 174.700 0.050 0.000 1.025 114 T CA 0.818 62.936 62.100 0.029 0.000 1.149 114 T CB 0.709 69.602 68.868 0.040 0.000 1.007 114 T HN 0.522 nan 8.240 nan 0.000 0.528 115 Q N 1.951 121.779 119.800 0.047 0.000 2.403 115 Q HA 0.275 4.541 4.340 -0.123 0.000 0.267 115 Q C -1.461 174.567 176.000 0.046 0.000 0.991 115 Q CA -0.669 55.171 55.803 0.061 0.000 0.906 115 Q CB 1.473 30.250 28.738 0.064 0.000 1.422 115 Q HN 0.588 nan 8.270 nan 0.000 0.400 116 T N 2.502 117.074 114.554 0.030 0.000 2.817 116 T HA 0.479 4.755 4.350 -0.123 0.000 0.293 116 T C -0.198 174.476 174.700 -0.043 0.000 0.964 116 T CA -0.366 61.730 62.100 -0.007 0.000 1.085 116 T CB 0.847 69.705 68.868 -0.016 0.000 0.921 116 T HN 0.481 nan 8.240 nan 0.000 0.502 117 V N 1.608 121.476 119.914 -0.077 0.000 2.680 117 V HA 0.661 4.707 4.120 -0.123 0.000 0.309 117 V C -2.907 173.035 176.094 -0.255 0.000 1.052 117 V CA -3.110 59.059 62.300 -0.217 0.000 0.908 117 V CB 1.313 33.076 31.823 -0.100 0.000 1.001 117 V HN 0.527 nan 8.190 nan 0.000 0.431 118 P HA 0.106 nan 4.420 nan 0.000 0.256 118 P C 1.154 178.386 177.300 -0.112 0.000 1.189 118 P CA 0.290 63.269 63.100 -0.202 0.000 0.808 118 P CB 0.033 31.627 31.700 -0.177 0.000 0.793 119 c N 1.824 120.374 118.600 -0.084 0.000 2.419 119 c HA -0.095 4.401 4.570 -0.123 0.000 0.283 119 c C 1.661 175.725 174.090 -0.044 0.000 1.373 119 c CA 0.720 56.997 56.329 -0.087 0.000 1.781 119 c CB -1.422 41.041 42.510 -0.078 0.000 1.886 119 c HN 0.541 nan 8.230 nan 0.000 0.520 120 N N 0.714 119.418 118.700 0.007 0.000 2.336 120 N HA 0.016 4.682 4.740 -0.123 0.000 0.189 120 N C 0.624 176.207 175.510 0.121 0.000 1.113 120 N CA 0.240 53.318 53.050 0.046 0.000 0.858 120 N CB -0.501 38.017 38.487 0.050 0.000 0.970 120 N HN 0.659 nan 8.380 nan 0.000 0.471 121 K N 0.623 121.122 120.400 0.165 0.000 2.646 121 K HA 0.372 4.618 4.320 -0.123 0.000 0.206 121 K C -0.279 176.532 176.600 0.351 0.000 1.069 121 K CA -0.265 56.200 56.287 0.298 0.000 1.067 121 K CB 0.894 33.657 32.500 0.439 0.000 0.807 121 K HN 0.096 nan 8.250 nan 0.000 0.482 122 I N 1.976 122.669 120.570 0.205 0.000 2.441 122 I HA 0.097 4.193 4.170 -0.123 0.000 0.287 122 I C -0.520 175.727 176.117 0.217 0.000 1.049 122 I CA -0.805 60.605 61.300 0.182 0.000 1.381 122 I CB 0.804 38.739 38.000 -0.108 0.000 1.409 122 I HN -0.001 nan 8.210 nan 0.000 0.523 123 L N 8.357 129.769 121.223 0.314 0.000 2.316 123 L HA 0.500 4.766 4.340 -0.123 0.000 0.280 123 L C -0.657 176.405 176.870 0.321 0.000 1.006 123 L CA -0.081 54.910 54.840 0.251 0.000 0.836 123 L CB 0.808 43.041 42.059 0.289 0.000 1.221 123 L HN 0.423 nan 8.230 nan 0.000 0.418 124 L N 4.676 126.007 121.223 0.181 0.000 2.454 124 L HA 0.597 4.863 4.340 -0.123 0.000 0.256 124 L C -0.545 176.355 176.870 0.050 0.000 1.136 124 L CA -0.589 54.317 54.840 0.109 0.000 0.804 124 L CB 1.072 43.194 42.059 0.105 0.000 1.181 124 L HN 0.686 nan 8.230 nan 0.000 0.469 125 W N -0.184 121.057 121.300 -0.097 0.000 3.213 125 W HA 0.585 5.280 4.660 0.058 0.000 0.318 125 W C -1.536 174.818 176.519 -0.276 0.000 1.248 125 W CA -0.906 56.318 57.345 -0.202 0.000 1.187 125 W CB 1.470 30.873 29.460 -0.095 0.000 1.403 125 W HN 0.409 nan 8.180 nan 0.000 0.556 126 S N 1.902 117.628 115.700 0.043 0.000 2.756 126 S HA 0.443 4.840 4.470 -0.123 0.000 0.303 126 S C 0.257 174.977 174.600 0.200 0.000 1.135 126 S CA -0.395 57.833 58.200 0.046 0.000 1.066 126 S CB 0.435 63.556 63.200 -0.131 0.000 1.008 126 S HN 0.640 nan 8.310 nan 0.000 0.482 127 R N 2.124 122.825 120.500 0.336 0.000 3.875 127 R HA -0.168 4.098 4.340 -0.123 0.000 0.321 127 R C -0.005 176.312 176.300 0.028 0.000 1.196 127 R CA 1.324 57.509 56.100 0.141 0.000 0.868 127 R CB -2.018 28.316 30.300 0.056 0.000 1.333 127 R HN 0.713 nan 8.270 nan 0.000 0.522 128 I N -0.064 120.510 120.570 0.006 0.000 2.891 128 I HA 0.050 4.146 4.170 -0.123 0.000 0.327 128 I C 1.408 177.274 176.117 -0.418 0.000 1.479 128 I CA -0.471 60.745 61.300 -0.141 0.000 0.856 128 I CB 0.136 38.114 38.000 -0.038 0.000 1.750 128 I HN 0.145 nan 8.210 nan 0.000 0.575 129 K N -0.846 118.992 120.400 -0.937 0.000 2.063 129 K HA -0.170 4.076 4.320 -0.123 0.000 0.208 129 K C 0.785 176.782 176.600 -1.005 0.000 1.048 129 K CA 1.849 57.141 56.287 -1.658 0.000 0.928 129 K CB -0.131 31.088 32.500 -2.135 0.000 0.713 129 K HN 0.257 nan 8.250 nan 0.000 0.442 130 D N 1.402 121.450 120.400 -0.587 0.000 2.117 130 D HA -0.131 4.436 4.640 -0.123 0.000 0.197 130 D C 1.952 178.160 176.300 -0.153 0.000 0.987 130 D CA 0.796 54.597 54.000 -0.331 0.000 0.829 130 D CB -0.177 40.513 40.800 -0.183 0.000 0.961 130 D HN 0.158 nan 8.370 nan 0.000 0.460 131 L N 0.491 121.651 121.223 -0.105 0.000 2.093 131 L HA -0.110 4.156 4.340 -0.123 0.000 0.208 131 L C 2.154 179.108 176.870 0.140 0.000 1.085 131 L CA 1.134 56.002 54.840 0.046 0.000 0.755 131 L CB -0.356 41.741 42.059 0.062 0.000 0.904 131 L HN -0.045 nan 8.230 nan 0.000 0.435 132 A N -0.684 122.158 122.820 0.036 0.000 1.883 132 A HA -0.279 3.967 4.320 -0.123 0.000 0.217 132 A C 1.935 179.716 177.584 0.330 0.000 1.186 132 A CA 1.800 53.957 52.037 0.200 0.000 0.624 132 A CB -1.016 18.034 19.000 0.083 0.000 0.822 132 A HN 0.626 nan 8.150 nan 0.000 0.444 133 H N -1.134 117.960 119.070 0.039 0.000 2.353 133 H HA -0.131 4.333 4.556 -0.153 0.000 0.300 133 H C 2.425 177.796 175.328 0.072 0.000 1.090 133 H CA 1.320 57.399 56.048 0.052 0.000 1.327 133 H CB 0.009 29.767 29.762 -0.007 0.000 1.383 133 H HN 0.611 nan 8.280 nan 0.000 0.508 134 Q N 0.137 120.065 119.800 0.214 0.000 2.135 134 Q HA -0.173 4.094 4.340 -0.123 0.000 0.204 134 Q C 2.039 178.132 176.000 0.155 0.000 0.981 134 Q CA 1.629 57.520 55.803 0.147 0.000 0.856 134 Q CB -0.118 28.694 28.738 0.124 0.000 0.902 134 Q HN 0.460 nan 8.270 nan 0.000 0.425 135 F N 0.967 120.984 119.950 0.111 0.000 2.084 135 F HA -0.211 4.236 4.527 -0.132 0.000 0.296 135 F C 2.469 178.303 175.800 0.058 0.000 1.111 135 F CA 1.677 59.740 58.000 0.106 0.000 1.224 135 F CB -0.418 38.757 39.000 0.292 0.000 0.991 135 F HN 0.069 nan 8.300 nan 0.000 0.471 136 T N -1.782 112.641 114.554 -0.218 0.000 2.962 136 T HA -0.176 4.100 4.350 -0.123 0.000 0.270 136 T C 1.617 176.137 174.700 -0.300 0.000 1.088 136 T CA 1.418 63.276 62.100 -0.404 0.000 1.127 136 T CB -0.580 68.205 68.868 -0.138 0.000 0.883 136 T HN 0.496 nan 8.240 nan 0.000 0.493 137 Q N 0.418 120.124 119.800 -0.158 0.000 2.297 137 Q HA 0.047 4.314 4.340 -0.123 0.000 0.204 137 Q C 2.390 178.304 176.000 -0.142 0.000 0.962 137 Q CA 0.747 56.481 55.803 -0.114 0.000 0.879 137 Q CB -0.282 28.434 28.738 -0.037 0.000 0.947 137 Q HN 0.472 nan 8.270 nan 0.000 0.462 138 V N 1.289 121.087 119.914 -0.195 0.000 2.261 138 V HA -0.256 3.790 4.120 -0.123 0.000 0.246 138 V C 1.649 177.641 176.094 -0.171 0.000 1.047 138 V CA 2.241 64.437 62.300 -0.174 0.000 1.015 138 V CB -0.341 31.366 31.823 -0.193 0.000 0.642 138 V HN 0.586 nan 8.190 nan 0.000 0.446 139 Q N -1.530 118.133 119.800 -0.229 0.000 1.950 139 Q HA 0.280 4.546 4.340 -0.123 0.000 0.207 139 Q C 0.074 175.947 176.000 -0.212 0.000 0.813 139 Q CA -0.391 55.306 55.803 -0.177 0.000 0.989 139 Q CB 0.277 28.934 28.738 -0.135 0.000 1.241 139 Q HN 0.522 nan 8.270 nan 0.000 0.418 140 R N 0.817 121.135 120.500 -0.303 0.000 3.422 140 R HA -0.172 4.094 4.340 -0.123 0.000 0.267 140 R C -0.129 175.927 176.300 -0.407 0.000 1.074 140 R CA 0.891 56.750 56.100 -0.401 0.000 0.718 140 R CB -1.628 28.495 30.300 -0.295 0.000 1.157 140 R HN 0.391 nan 8.270 nan 0.000 0.440 141 D N -0.030 120.141 120.400 -0.381 0.000 2.178 141 D HA -0.073 4.493 4.640 -0.123 0.000 0.201 141 D C 0.921 177.156 176.300 -0.109 0.000 0.980 141 D CA 1.530 55.413 54.000 -0.196 0.000 0.842 141 D CB 0.184 40.895 40.800 -0.148 0.000 0.948 141 D HN 0.408 nan 8.370 nan 0.000 0.472 142 M N -1.360 118.098 119.600 -0.236 0.000 2.716 142 M HA 0.391 4.798 4.480 -0.123 0.000 0.278 142 M C -1.371 174.730 176.300 -0.331 0.000 1.281 142 M CA -0.726 54.552 55.300 -0.037 0.000 0.814 142 M CB 2.619 35.381 32.600 0.269 0.000 1.719 142 M HN -0.345 nan 8.290 nan 0.000 0.457 143 F N 0.178 120.269 119.950 0.235 0.000 2.518 143 F HA 0.522 4.966 4.527 -0.137 0.000 0.323 143 F C 0.546 176.597 175.800 0.419 0.000 1.129 143 F CA -0.703 57.468 58.000 0.283 0.000 0.920 143 F CB 1.974 41.145 39.000 0.284 0.000 1.160 143 F HN 0.507 nan 8.300 nan 0.000 0.440 144 T N -0.170 114.684 114.554 0.499 0.000 2.897 144 T HA 0.284 4.560 4.350 -0.123 0.000 0.278 144 T C 0.820 175.652 174.700 0.220 0.000 0.981 144 T CA -0.721 61.683 62.100 0.506 0.000 0.973 144 T CB 1.170 70.386 68.868 0.581 0.000 1.092 144 T HN 0.525 nan 8.240 nan 0.000 0.543 145 L N 0.456 121.609 121.223 -0.117 0.000 2.191 145 L HA 0.077 4.343 4.340 -0.123 0.000 0.212 145 L C 2.098 178.962 176.870 -0.009 0.000 1.103 145 L CA 1.790 56.277 54.840 -0.588 0.000 0.769 145 L CB -1.306 40.492 42.059 -0.436 0.000 0.908 145 L HN 0.768 nan 8.230 nan 0.000 0.438 146 E N -0.596 119.754 120.200 0.250 0.000 2.482 146 E HA -0.086 4.191 4.350 -0.123 0.000 0.196 146 E C 1.338 178.077 176.600 0.231 0.000 1.047 146 E CA 0.509 57.078 56.400 0.281 0.000 0.869 146 E CB -0.187 29.667 29.700 0.257 0.000 0.836 146 E HN 0.489 nan 8.360 nan 0.000 0.520 147 D N 0.163 120.690 120.400 0.211 0.000 2.340 147 D HA -0.026 4.540 4.640 -0.123 0.000 0.220 147 D C 0.509 176.959 176.300 0.250 0.000 1.039 147 D CA 0.528 54.690 54.000 0.270 0.000 0.866 147 D CB 0.169 41.195 40.800 0.377 0.000 0.913 147 D HN 0.228 nan 8.370 nan 0.000 0.523 148 T N -1.767 112.851 114.554 0.106 0.000 2.934 148 T HA 0.237 4.513 4.350 -0.123 0.000 0.283 148 T C 1.267 175.732 174.700 -0.390 0.000 1.005 148 T CA -0.842 61.239 62.100 -0.032 0.000 1.041 148 T CB 2.143 70.989 68.868 -0.036 0.000 1.042 148 T HN -0.193 nan 8.240 nan 0.000 0.505 149 L N 1.585 122.381 121.223 -0.712 0.000 1.970 149 L HA 0.009 4.275 4.340 -0.123 0.000 0.212 149 L C 2.343 179.002 176.870 -0.352 0.000 1.071 149 L CA 1.689 55.912 54.840 -1.029 0.000 0.751 149 L CB -1.138 40.569 42.059 -0.587 0.000 0.889 149 L HN 0.830 nan 8.230 nan 0.000 0.432 150 L N -0.789 120.333 121.223 -0.168 0.000 2.046 150 L HA -0.131 4.136 4.340 -0.123 0.000 0.208 150 L C 2.564 179.500 176.870 0.110 0.000 1.077 150 L CA 1.272 56.105 54.840 -0.011 0.000 0.747 150 L CB -1.561 40.451 42.059 -0.078 0.000 0.896 150 L HN 0.498 nan 8.230 nan 0.000 0.432 151 G N -1.000 107.856 108.800 0.093 0.000 2.418 151 G HA2 -0.342 3.544 3.960 -0.123 0.000 0.217 151 G HA3 -0.342 3.544 3.960 -0.123 0.000 0.217 151 G C 1.529 176.643 174.900 0.356 0.000 1.158 151 G CA 0.743 46.036 45.100 0.322 0.000 0.771 151 G HN 0.365 nan 8.290 nan 0.000 0.545 152 Y N 1.017 121.356 120.300 0.064 0.000 2.181 152 Y HA -0.046 4.424 4.550 -0.134 0.000 0.288 152 Y C 2.636 178.588 175.900 0.085 0.000 1.146 152 Y CA 1.237 59.383 58.100 0.076 0.000 1.164 152 Y CB -0.098 38.350 38.460 -0.020 0.000 0.982 152 Y HN 0.098 nan 8.280 nan 0.000 0.515 153 L N -0.502 120.780 121.223 0.097 0.000 2.042 153 L HA -0.243 4.024 4.340 -0.123 0.000 0.210 153 L C 2.506 179.357 176.870 -0.032 0.000 1.076 153 L CA 1.445 56.293 54.840 0.013 0.000 0.749 153 L CB -0.753 41.370 42.059 0.106 0.000 0.893 153 L HN 0.348 nan 8.230 nan 0.000 0.432 154 A N -1.701 121.149 122.820 0.050 0.000 2.267 154 A HA -0.024 4.222 4.320 -0.123 0.000 0.213 154 A C 0.548 178.417 177.584 0.476 0.000 1.192 154 A CA -0.237 51.852 52.037 0.086 0.000 0.851 154 A CB -0.259 18.448 19.000 -0.488 0.000 0.881 154 A HN 0.268 nan 8.150 nan 0.000 0.494 155 D N 1.366 122.031 120.400 0.442 0.000 2.520 155 D HA 0.076 4.642 4.640 -0.123 0.000 0.243 155 D C -0.064 176.417 176.300 0.302 0.000 1.160 155 D CA 1.112 55.378 54.000 0.443 0.000 0.877 155 D CB 0.064 41.033 40.800 0.282 0.000 1.150 155 D HN 0.257 nan 8.370 nan 0.000 0.494 156 D N 1.281 121.857 120.400 0.293 0.000 3.079 156 D HA -0.198 4.368 4.640 -0.123 0.000 0.214 156 D C -0.123 176.321 176.300 0.240 0.000 1.145 156 D CA 0.655 54.773 54.000 0.197 0.000 0.958 156 D CB -1.175 39.698 40.800 0.121 0.000 1.117 156 D HN 0.402 nan 8.370 nan 0.000 0.416 157 L N -0.220 121.231 121.223 0.380 0.000 2.358 157 L HA 0.572 4.838 4.340 -0.123 0.000 0.268 157 L C 0.787 177.898 176.870 0.402 0.000 1.032 157 L CA -0.323 54.777 54.840 0.432 0.000 0.805 157 L CB 1.820 44.231 42.059 0.586 0.000 1.253 157 L HN -0.225 nan 8.230 nan 0.000 0.452 158 T N 0.119 114.825 114.554 0.254 0.000 2.876 158 T HA 0.635 4.912 4.350 -0.123 0.000 0.289 158 T C -1.462 173.145 174.700 -0.155 0.000 1.014 158 T CA -0.449 61.618 62.100 -0.055 0.000 0.986 158 T CB 1.448 70.269 68.868 -0.078 0.000 1.021 158 T HN 0.642 nan 8.240 nan 0.000 0.458 159 W N 1.061 122.020 121.300 -0.568 0.000 3.248 159 W HA 0.669 5.237 4.660 -0.153 0.000 0.311 159 W C -1.351 174.752 176.519 -0.694 0.000 1.258 159 W CA -1.260 55.541 57.345 -0.907 0.000 1.191 159 W CB 0.126 28.565 29.460 -1.701 0.000 1.389 159 W HN 1.003 nan 8.180 nan 0.000 0.561 160 c N 1.086 119.470 118.600 -0.361 0.000 3.292 160 c HA 1.006 5.502 4.570 -0.123 0.000 0.338 160 c C 0.285 174.520 174.090 0.242 0.000 1.323 160 c CA 0.030 56.274 56.329 -0.142 0.000 1.232 160 c CB 1.399 43.781 42.510 -0.213 0.000 1.517 160 c HN 1.579 nan 8.230 nan 0.000 0.470 161 G N -0.055 108.976 108.800 0.385 0.000 3.119 161 G HA2 0.811 4.698 3.960 -0.123 0.000 0.206 161 G HA3 0.811 4.698 3.960 -0.123 0.000 0.206 161 G C -1.435 173.564 174.900 0.165 0.000 1.313 161 G CA -0.527 44.740 45.100 0.278 0.000 1.010 161 G HN 0.954 nan 8.290 nan 0.000 0.578 162 E N -1.096 119.180 120.200 0.126 0.000 2.314 162 E HA 0.345 4.621 4.350 -0.123 0.000 0.272 162 E C -1.630 175.058 176.600 0.146 0.000 0.884 162 E CA -0.719 55.751 56.400 0.118 0.000 0.753 162 E CB 2.854 32.603 29.700 0.082 0.000 1.213 162 E HN 0.263 nan 8.360 nan 0.000 0.432 163 F N 2.822 122.778 119.950 0.009 0.000 2.529 163 F HA 0.062 4.515 4.527 -0.124 0.000 0.365 163 F C 0.570 176.393 175.800 0.039 0.000 1.102 163 F CA 0.030 58.062 58.000 0.054 0.000 1.271 163 F CB 0.240 39.317 39.000 0.127 0.000 1.120 163 F HN 0.532 nan 8.300 nan 0.000 0.579 164 D N 2.491 122.539 120.400 -0.586 0.000 2.955 164 D HA -0.240 4.327 4.640 -0.123 0.000 0.226 164 D C -0.089 176.088 176.300 -0.205 0.000 1.178 164 D CA 1.455 55.151 54.000 -0.507 0.000 0.808 164 D CB -1.321 39.054 40.800 -0.708 0.000 1.099 164 D HN 0.594 nan 8.370 nan 0.000 0.421 165 T N -1.724 112.763 114.554 -0.111 0.000 2.896 165 T HA 0.498 4.774 4.350 -0.123 0.000 0.297 165 T C 0.593 175.263 174.700 -0.049 0.000 1.108 165 T CA 0.064 62.127 62.100 -0.062 0.000 1.004 165 T CB 1.470 70.325 68.868 -0.022 0.000 1.159 165 T HN -0.107 nan 8.240 nan 0.000 0.499 166 S N 1.576 117.252 115.700 -0.040 0.000 2.622 166 S HA 0.346 4.742 4.470 -0.123 0.000 0.236 166 S C 0.276 174.867 174.600 -0.014 0.000 0.956 166 S CA -0.508 57.665 58.200 -0.046 0.000 0.971 166 S CB -0.351 62.818 63.200 -0.053 0.000 0.782 166 S HN 0.520 nan 8.310 nan 0.000 0.468 167 K N 1.263 121.674 120.400 0.017 0.000 2.218 167 K HA 0.398 4.644 4.320 -0.123 0.000 0.276 167 K C -0.276 176.359 176.600 0.059 0.000 1.022 167 K CA -0.418 55.904 56.287 0.059 0.000 0.946 167 K CB 0.956 33.500 32.500 0.073 0.000 1.000 167 K HN 0.307 nan 8.250 nan 0.000 0.468 168 I N 2.438 123.049 120.570 0.068 0.000 2.529 168 I HA -0.051 4.045 4.170 -0.123 0.000 0.284 168 I C 0.573 176.607 176.117 -0.138 0.000 1.082 168 I CA -0.286 60.996 61.300 -0.030 0.000 1.406 168 I CB 0.499 38.386 38.000 -0.187 0.000 1.405 168 I HN 0.492 nan 8.210 nan 0.000 0.548 169 N N 6.011 124.655 118.700 -0.095 0.000 2.437 169 N HA 0.095 4.761 4.740 -0.123 0.000 0.243 169 N C -0.113 175.332 175.510 -0.108 0.000 1.041 169 N CA 0.147 53.181 53.050 -0.026 0.000 0.940 169 N CB 0.400 38.936 38.487 0.082 0.000 1.133 169 N HN 0.383 nan 8.380 nan 0.000 0.506 170 Y N 1.111 121.465 120.300 0.090 0.000 2.466 170 Y HA 0.140 4.617 4.550 -0.122 0.000 0.272 170 Y C 1.778 177.712 175.900 0.057 0.000 1.169 170 Y CA -0.005 58.138 58.100 0.072 0.000 1.285 170 Y CB 0.651 39.155 38.460 0.073 0.000 1.078 170 Y HN 0.468 nan 8.280 nan 0.000 0.523 171 Q N 0.013 119.911 119.800 0.165 0.000 2.200 171 Q HA 0.122 4.388 4.340 -0.123 0.000 0.197 171 Q C 0.667 176.726 176.000 0.099 0.000 0.953 171 Q CA 0.961 56.831 55.803 0.111 0.000 0.851 171 Q CB 0.365 29.144 28.738 0.069 0.000 0.938 171 Q HN 0.369 nan 8.270 nan 0.000 0.488 172 S N -1.510 114.266 115.700 0.128 0.000 2.565 172 S HA 0.626 5.023 4.470 -0.123 0.000 0.269 172 S C -0.905 173.832 174.600 0.228 0.000 1.153 172 S CA -0.966 57.336 58.200 0.170 0.000 0.835 172 S CB 1.602 64.918 63.200 0.192 0.000 1.122 172 S HN 0.170 nan 8.310 nan 0.000 0.462 173 c N 1.496 120.163 118.600 0.112 0.000 2.994 173 c HA 0.756 5.253 4.570 -0.123 0.000 0.304 173 c C -2.731 171.217 174.090 -0.237 0.000 1.273 173 c CA -1.334 54.914 56.329 -0.135 0.000 1.537 173 c CB 1.637 44.014 42.510 -0.222 0.000 2.001 173 c HN 0.771 nan 8.230 nan 0.000 0.471 174 P HA 0.088 nan 4.420 nan 0.000 0.265 174 P C -0.950 176.242 177.300 -0.180 0.000 1.193 174 P CA 0.485 63.281 63.100 -0.508 0.000 0.765 174 P CB 0.354 31.590 31.700 -0.774 0.000 0.823 175 D N 1.817 122.192 120.400 -0.042 0.000 2.256 175 D HA 0.051 4.618 4.640 -0.123 0.000 0.250 175 D C 0.711 177.042 176.300 0.052 0.000 1.093 175 D CA -0.329 53.689 54.000 0.030 0.000 0.882 175 D CB 0.409 41.249 40.800 0.067 0.000 1.185 175 D HN 0.360 nan 8.370 nan 0.000 0.437 176 W N 4.387 125.646 121.300 -0.069 0.000 2.338 176 W HA -0.157 4.444 4.660 -0.099 0.000 0.304 176 W C 1.772 178.270 176.519 -0.036 0.000 1.212 176 W CA 1.126 58.436 57.345 -0.059 0.000 1.264 176 W CB 0.150 29.582 29.460 -0.048 0.000 1.142 176 W HN 0.451 nan 8.180 nan 0.000 0.512 177 R N -0.061 120.558 120.500 0.199 0.000 2.052 177 R HA -0.070 4.196 4.340 -0.123 0.000 0.226 177 R C 2.230 178.491 176.300 -0.066 0.000 1.145 177 R CA 1.833 57.947 56.100 0.024 0.000 0.952 177 R CB -0.455 29.939 30.300 0.157 0.000 0.847 177 R HN 0.103 nan 8.270 nan 0.000 0.431 178 K N -0.042 120.361 120.400 0.004 0.000 2.103 178 K HA -0.049 4.198 4.320 -0.123 0.000 0.204 178 K C 1.279 177.884 176.600 0.008 0.000 1.052 178 K CA 1.222 57.516 56.287 0.012 0.000 0.945 178 K CB 0.158 32.689 32.500 0.050 0.000 0.722 178 K HN 0.185 nan 8.250 nan 0.000 0.443 179 D N -0.430 119.969 120.400 -0.002 0.000 2.805 179 D HA 0.063 4.629 4.640 -0.123 0.000 0.271 179 D C 0.720 176.970 176.300 -0.083 0.000 1.166 179 D CA 0.831 54.849 54.000 0.030 0.000 1.004 179 D CB 0.366 41.212 40.800 0.077 0.000 1.136 179 D HN 0.303 nan 8.370 nan 0.000 0.444 180 c N -0.462 118.020 118.600 -0.196 0.000 3.283 180 c HA 0.477 4.973 4.570 -0.123 0.000 0.359 180 c C 1.420 175.302 174.090 -0.347 0.000 1.160 180 c CA -0.434 55.742 56.329 -0.255 0.000 1.232 180 c CB 1.071 43.465 42.510 -0.192 0.000 1.571 180 c HN 0.261 nan 8.230 nan 0.000 0.522 181 S N 0.513 115.943 115.700 -0.450 0.000 2.436 181 S HA -0.053 4.343 4.470 -0.123 0.000 0.228 181 S C 0.620 175.195 174.600 -0.042 0.000 1.014 181 S CA 0.948 58.859 58.200 -0.481 0.000 0.950 181 S CB -0.502 62.398 63.200 -0.500 0.000 0.784 181 S HN 0.821 nan 8.310 nan 0.000 0.504 182 N N 3.975 122.634 118.700 -0.069 0.000 2.843 182 N HA 0.135 4.801 4.740 -0.123 0.000 0.284 182 N C -0.361 175.145 175.510 -0.006 0.000 1.274 182 N CA -0.026 53.025 53.050 0.001 0.000 1.045 182 N CB -0.436 38.041 38.487 -0.016 0.000 1.370 182 N HN 0.740 nan 8.380 nan 0.000 0.525 183 N N -0.764 117.925 118.700 -0.017 0.000 2.476 183 N HA 0.289 4.955 4.740 -0.123 0.000 0.275 183 N C -2.223 173.266 175.510 -0.035 0.000 1.190 183 N CA -1.348 51.646 53.050 -0.093 0.000 0.977 183 N CB 1.627 40.000 38.487 -0.191 0.000 1.200 183 N HN -0.240 nan 8.380 nan 0.000 0.515 184 P HA -0.121 nan 4.420 nan 0.000 0.215 184 P C 1.593 178.825 177.300 -0.113 0.000 1.153 184 P CA 0.851 63.958 63.100 0.011 0.000 0.853 184 P CB 0.248 31.800 31.700 -0.247 0.000 0.788 185 V N -0.632 118.930 119.914 -0.587 0.000 2.323 185 V HA -0.176 3.870 4.120 -0.123 0.000 0.244 185 V C 2.363 178.457 176.094 -0.000 0.000 1.041 185 V CA 2.252 64.147 62.300 -0.676 0.000 1.025 185 V CB -1.370 29.992 31.823 -0.768 0.000 0.656 185 V HN 0.128 nan 8.190 nan 0.000 0.451 186 S N -0.021 115.713 115.700 0.057 0.000 2.382 186 S HA -0.151 4.246 4.470 -0.123 0.000 0.228 186 S C 1.991 176.715 174.600 0.206 0.000 1.027 186 S CA 1.443 59.760 58.200 0.194 0.000 0.991 186 S CB -0.163 63.208 63.200 0.285 0.000 0.823 186 S HN 0.373 nan 8.310 nan 0.000 0.469 187 V N 1.340 121.370 119.914 0.192 0.000 2.427 187 V HA -0.127 3.920 4.120 -0.123 0.000 0.248 187 V C 1.819 177.953 176.094 0.065 0.000 1.051 187 V CA 1.602 64.022 62.300 0.199 0.000 1.048 187 V CB -0.765 31.241 31.823 0.304 0.000 0.666 187 V HN 0.506 nan 8.190 nan 0.000 0.456 188 F N 0.137 119.932 119.950 -0.259 0.000 2.065 188 F HA -0.249 4.186 4.527 -0.155 0.000 0.298 188 F C 2.049 177.581 175.800 -0.448 0.000 1.112 188 F CA 2.008 59.533 58.000 -0.792 0.000 1.212 188 F CB -0.418 38.173 39.000 -0.683 0.000 0.975 188 F HN 0.158 nan 8.300 nan 0.000 0.476 189 W N 0.838 122.167 121.300 0.047 0.000 2.402 189 W HA -0.092 4.464 4.660 -0.175 0.000 0.286 189 W C 2.637 179.061 176.519 -0.159 0.000 1.221 189 W CA 1.266 58.578 57.345 -0.054 0.000 1.257 189 W CB -0.380 29.135 29.460 0.093 0.000 1.120 189 W HN -0.026 nan 8.180 nan 0.000 0.551 190 K N -0.030 120.429 120.400 0.098 0.000 2.026 190 K HA -0.154 4.093 4.320 -0.123 0.000 0.208 190 K C 1.828 178.402 176.600 -0.044 0.000 1.048 190 K CA 2.082 58.393 56.287 0.040 0.000 0.929 190 K CB -0.379 32.160 32.500 0.065 0.000 0.713 190 K HN -0.035 nan 8.250 nan 0.000 0.439 191 T N 0.967 115.440 114.554 -0.135 0.000 2.737 191 T HA -0.126 4.151 4.350 -0.123 0.000 0.265 191 T C 1.893 176.454 174.700 -0.232 0.000 1.038 191 T CA 1.525 63.528 62.100 -0.161 0.000 1.144 191 T CB -0.343 68.422 68.868 -0.172 0.000 0.866 191 T HN 0.300 nan 8.240 nan 0.000 0.434 192 V N 0.211 119.857 119.914 -0.447 0.000 2.453 192 V HA -0.075 3.972 4.120 -0.123 0.000 0.247 192 V C 2.396 178.413 176.094 -0.128 0.000 1.048 192 V CA 1.841 63.891 62.300 -0.417 0.000 1.049 192 V CB -1.113 30.226 31.823 -0.805 0.000 0.672 192 V HN 0.324 nan 8.190 nan 0.000 0.457 193 S N 0.319 115.996 115.700 -0.039 0.000 2.370 193 S HA -0.195 4.202 4.470 -0.123 0.000 0.226 193 S C 2.094 176.753 174.600 0.098 0.000 1.033 193 S CA 2.159 60.410 58.200 0.085 0.000 1.011 193 S CB -0.527 62.717 63.200 0.074 0.000 0.852 193 S HN 0.756 nan 8.310 nan 0.000 0.457 194 R N 0.969 121.488 120.500 0.032 0.000 2.073 194 R HA -0.040 4.227 4.340 -0.123 0.000 0.234 194 R C 2.376 178.698 176.300 0.037 0.000 1.134 194 R CA 1.400 57.515 56.100 0.026 0.000 0.952 194 R CB -0.120 30.182 30.300 0.004 0.000 0.850 194 R HN 0.267 nan 8.270 nan 0.000 0.433 195 R N -0.774 119.745 120.500 0.031 0.000 2.096 195 R HA -0.135 4.132 4.340 -0.123 0.000 0.235 195 R C 2.166 178.527 176.300 0.101 0.000 1.127 195 R CA 1.600 57.724 56.100 0.039 0.000 0.968 195 R CB -0.451 29.855 30.300 0.010 0.000 0.861 195 R HN 0.217 nan 8.270 nan 0.000 0.440 196 F N 1.331 121.264 119.950 -0.027 0.000 2.113 196 F HA -0.100 4.419 4.527 -0.014 0.000 0.297 196 F C 2.268 178.072 175.800 0.006 0.000 1.103 196 F CA 1.272 59.273 58.000 0.001 0.000 1.248 196 F CB -0.477 38.538 39.000 0.026 0.000 0.999 196 F HN -0.013 nan 8.300 nan 0.000 0.475 197 A N -0.175 122.687 122.820 0.069 0.000 1.933 197 A HA -0.205 4.042 4.320 -0.123 0.000 0.218 197 A C 2.107 179.643 177.584 -0.081 0.000 1.175 197 A CA 1.822 53.832 52.037 -0.045 0.000 0.628 197 A CB -0.872 18.133 19.000 0.009 0.000 0.814 197 A HN 0.538 nan 8.150 nan 0.000 0.444 198 E N -0.557 119.616 120.200 -0.044 0.000 2.268 198 E HA -0.044 4.233 4.350 -0.123 0.000 0.195 198 E C 1.957 178.516 176.600 -0.067 0.000 0.995 198 E CA 0.727 57.100 56.400 -0.044 0.000 0.836 198 E CB -0.162 29.525 29.700 -0.021 0.000 0.763 198 E HN 0.640 nan 8.360 nan 0.000 0.491 199 A N 0.972 123.731 122.820 -0.102 0.000 2.178 199 A HA 0.321 4.567 4.320 -0.123 0.000 0.211 199 A C 1.184 178.674 177.584 -0.157 0.000 1.157 199 A CA 0.302 52.269 52.037 -0.117 0.000 0.780 199 A CB 0.115 19.049 19.000 -0.109 0.000 0.828 199 A HN 0.200 nan 8.150 nan 0.000 0.476 200 A N -0.374 122.328 122.820 -0.197 0.000 2.407 200 A HA 0.477 4.724 4.320 -0.123 0.000 0.248 200 A C 0.476 177.996 177.584 -0.106 0.000 1.082 200 A CA 0.321 52.249 52.037 -0.181 0.000 0.785 200 A CB -0.485 18.398 19.000 -0.195 0.000 1.020 200 A HN 1.393 nan 8.150 nan 0.000 0.489 201 c N 0.299 118.850 118.600 -0.081 0.000 3.285 201 c HA 0.875 5.371 4.570 -0.123 0.000 0.320 201 c C 0.008 174.073 174.090 -0.042 0.000 1.411 201 c CA -0.044 56.252 56.329 -0.055 0.000 1.429 201 c CB 0.775 43.259 42.510 -0.043 0.000 1.812 201 c HN 1.065 nan 8.230 nan 0.000 0.454 202 D N 0.126 120.506 120.400 -0.034 0.000 3.955 202 D HA -0.200 4.366 4.640 -0.123 0.000 0.142 202 D C -0.287 175.983 176.300 -0.049 0.000 0.877 202 D CA 1.660 55.645 54.000 -0.026 0.000 1.100 202 D CB -1.417 39.382 40.800 -0.002 0.000 0.533 202 D HN 0.978 nan 8.370 nan 0.000 0.546 203 V N 1.207 121.091 119.914 -0.050 0.000 2.383 203 V HA 0.485 4.532 4.120 -0.123 0.000 0.275 203 V C 0.369 176.363 176.094 -0.167 0.000 1.036 203 V CA -0.613 61.603 62.300 -0.141 0.000 0.889 203 V CB 1.495 33.229 31.823 -0.149 0.000 0.985 203 V HN 0.319 nan 8.190 nan 0.000 0.459 204 V N 4.979 124.757 119.914 -0.227 0.000 2.483 204 V HA 0.464 4.510 4.120 -0.123 0.000 0.295 204 V C -0.410 175.482 176.094 -0.336 0.000 1.035 204 V CA -0.646 61.554 62.300 -0.166 0.000 0.896 204 V CB 1.558 33.322 31.823 -0.099 0.000 0.986 204 V HN 0.914 nan 8.190 nan 0.000 0.447 205 H N 1.806 120.757 119.070 -0.198 0.000 2.533 205 H HA 0.779 5.259 4.556 -0.128 0.000 0.343 205 H C -0.613 174.507 175.328 -0.347 0.000 1.160 205 H CA -0.503 55.288 56.048 -0.428 0.000 1.218 205 H CB 2.050 31.350 29.762 -0.770 0.000 1.566 205 H HN 0.470 nan 8.280 nan 0.000 0.522 206 V N 3.700 123.428 119.914 -0.309 0.000 2.668 206 V HA 0.334 4.380 4.120 -0.123 0.000 0.304 206 V C -1.030 174.914 176.094 -0.251 0.000 1.071 206 V CA -0.678 61.470 62.300 -0.253 0.000 0.894 206 V CB 1.433 33.076 31.823 -0.299 0.000 1.008 206 V HN 0.721 nan 8.190 nan 0.000 0.425 207 M N 7.126 126.645 119.600 -0.135 0.000 2.180 207 M HA 0.539 4.945 4.480 -0.123 0.000 0.358 207 M C -1.044 175.229 176.300 -0.046 0.000 1.233 207 M CA -0.130 55.160 55.300 -0.017 0.000 1.114 207 M CB 1.231 33.877 32.600 0.076 0.000 1.594 207 M HN 0.452 nan 8.290 nan 0.000 0.467 208 L N 1.564 122.776 121.223 -0.019 0.000 2.381 208 L HA 0.424 4.691 4.340 -0.123 0.000 0.268 208 L C -0.396 176.476 176.870 0.004 0.000 0.997 208 L CA -0.983 53.849 54.840 -0.014 0.000 0.818 208 L CB 1.993 44.061 42.059 0.015 0.000 1.310 208 L HN 0.519 nan 8.230 nan 0.000 0.416 209 D N 1.512 121.914 120.400 0.004 0.000 2.374 209 D HA 0.139 4.705 4.640 -0.123 0.000 0.240 209 D C 1.079 177.364 176.300 -0.025 0.000 1.229 209 D CA -0.017 53.977 54.000 -0.010 0.000 0.895 209 D CB 1.655 42.450 40.800 -0.009 0.000 1.046 209 D HN 0.689 nan 8.370 nan 0.000 0.498 210 G N 2.105 110.871 108.800 -0.055 0.000 2.708 210 G HA2 -0.174 3.713 3.960 -0.123 0.000 0.210 210 G HA3 -0.174 3.713 3.960 -0.123 0.000 0.210 210 G C 1.297 176.127 174.900 -0.116 0.000 1.141 210 G CA 0.749 45.778 45.100 -0.119 0.000 0.788 210 G HN 0.496 nan 8.290 nan 0.000 0.531 211 S N -0.562 115.098 115.700 -0.067 0.000 2.524 211 S HA 0.270 4.667 4.470 -0.123 0.000 0.216 211 S C 1.146 175.726 174.600 -0.032 0.000 0.987 211 S CA -0.493 57.678 58.200 -0.047 0.000 0.909 211 S CB 0.365 63.549 63.200 -0.027 0.000 0.781 211 S HN 0.128 nan 8.310 nan 0.000 0.521 212 R N 1.741 122.224 120.500 -0.028 0.000 2.615 212 R HA 0.382 4.648 4.340 -0.123 0.000 0.270 212 R C 1.216 177.506 176.300 -0.018 0.000 1.081 212 R CA 0.236 56.324 56.100 -0.019 0.000 1.154 212 R CB 0.323 30.615 30.300 -0.014 0.000 1.063 212 R HN 0.277 nan 8.270 nan 0.000 0.519 213 S N 1.317 117.009 115.700 -0.015 0.000 2.383 213 S HA -0.122 4.274 4.470 -0.123 0.000 0.229 213 S C 0.273 174.868 174.600 -0.010 0.000 1.030 213 S CA 1.482 59.675 58.200 -0.012 0.000 1.002 213 S CB 0.067 63.261 63.200 -0.011 0.000 0.829 213 S HN 0.378 nan 8.310 nan 0.000 0.467 214 K N 0.546 120.937 120.400 -0.014 0.000 2.425 214 K HA 0.425 4.672 4.320 -0.123 0.000 0.259 214 K C 0.202 176.806 176.600 0.007 0.000 0.978 214 K CA -0.201 56.080 56.287 -0.011 0.000 0.883 214 K CB 1.420 33.892 32.500 -0.046 0.000 1.110 214 K HN 0.059 nan 8.250 nan 0.000 0.436 215 I N 1.678 122.273 120.570 0.042 0.000 2.202 215 I HA -0.163 3.934 4.170 -0.123 0.000 0.242 215 I C 0.729 176.937 176.117 0.152 0.000 1.091 215 I CA 1.228 62.568 61.300 0.067 0.000 1.368 215 I CB 0.096 38.132 38.000 0.061 0.000 1.058 215 I HN 0.437 nan 8.210 nan 0.000 0.410 216 F N 1.927 121.895 119.950 0.031 0.000 2.411 216 F HA 0.364 4.812 4.527 -0.133 0.000 0.352 216 F C -0.451 175.381 175.800 0.054 0.000 1.123 216 F CA -1.284 56.757 58.000 0.070 0.000 1.044 216 F CB 0.594 39.642 39.000 0.080 0.000 1.135 216 F HN -0.160 nan 8.300 nan 0.000 0.461 217 D N 6.076 126.125 120.400 -0.585 0.000 2.427 217 D HA 0.190 4.757 4.640 -0.123 0.000 0.226 217 D C 0.757 176.506 176.300 -0.918 0.000 1.076 217 D CA -0.155 53.505 54.000 -0.567 0.000 0.849 217 D CB 1.261 41.910 40.800 -0.253 0.000 1.052 217 D HN 0.697 nan 8.370 nan 0.000 0.515 218 K N 1.777 121.622 120.400 -0.925 0.000 2.218 218 K HA -0.123 4.123 4.320 -0.123 0.000 0.205 218 K C 0.399 176.835 176.600 -0.274 0.000 1.046 218 K CA 1.049 56.975 56.287 -0.602 0.000 0.933 218 K CB 0.333 32.714 32.500 -0.199 0.000 0.728 218 K HN 0.473 nan 8.250 nan 0.000 0.454 219 D N 0.350 120.615 120.400 -0.224 0.000 2.349 219 D HA -0.022 4.544 4.640 -0.123 0.000 0.214 219 D C 0.618 176.829 176.300 -0.148 0.000 1.063 219 D CA 0.184 54.112 54.000 -0.119 0.000 0.847 219 D CB 0.278 41.042 40.800 -0.060 0.000 0.933 219 D HN 0.148 nan 8.370 nan 0.000 0.513 220 S N -0.331 115.256 115.700 -0.188 0.000 2.596 220 S HA 0.057 4.453 4.470 -0.123 0.000 0.260 220 S C 1.523 176.038 174.600 -0.142 0.000 1.336 220 S CA -0.188 57.914 58.200 -0.163 0.000 0.993 220 S CB 1.278 64.422 63.200 -0.093 0.000 0.923 220 S HN -0.066 nan 8.310 nan 0.000 0.567 221 T N 0.821 115.279 114.554 -0.161 0.000 2.788 221 T HA -0.071 4.205 4.350 -0.123 0.000 0.268 221 T C 1.221 175.885 174.700 -0.060 0.000 1.044 221 T CA 1.553 63.570 62.100 -0.139 0.000 1.139 221 T CB -0.626 68.134 68.868 -0.179 0.000 0.867 221 T HN 0.611 nan 8.240 nan 0.000 0.454 222 F N 2.277 122.138 119.950 -0.147 0.000 2.095 222 F HA -0.001 4.430 4.527 -0.159 0.000 0.298 222 F C 2.346 178.161 175.800 0.024 0.000 1.104 222 F CA 1.459 59.408 58.000 -0.085 0.000 1.232 222 F CB -0.859 38.104 39.000 -0.063 0.000 0.987 222 F HN 0.153 nan 8.300 nan 0.000 0.475 223 G N -1.109 107.603 108.800 -0.147 0.000 2.421 223 G HA2 -0.181 3.705 3.960 -0.123 0.000 0.217 223 G HA3 -0.181 3.705 3.960 -0.123 0.000 0.217 223 G C 1.646 176.515 174.900 -0.053 0.000 1.143 223 G CA 0.894 45.918 45.100 -0.128 0.000 0.784 223 G HN 0.529 nan 8.290 nan 0.000 0.541 224 S N -0.883 114.797 115.700 -0.034 0.000 2.486 224 S HA 0.190 4.587 4.470 -0.123 0.000 0.220 224 S C 1.787 176.440 174.600 0.090 0.000 1.011 224 S CA 0.946 59.185 58.200 0.065 0.000 0.921 224 S CB 0.397 63.600 63.200 0.006 0.000 0.785 224 S HN 0.082 nan 8.310 nan 0.000 0.517 225 V N 0.727 120.637 119.914 -0.007 0.000 3.134 225 V HA 0.247 4.294 4.120 -0.123 0.000 0.222 225 V C 2.292 178.350 176.094 -0.060 0.000 1.247 225 V CA 0.640 62.938 62.300 -0.003 0.000 1.281 225 V CB -0.651 31.167 31.823 -0.009 0.000 1.169 225 V HN 0.232 nan 8.190 nan 0.000 0.512 226 E N 0.858 120.976 120.200 -0.137 0.000 2.058 226 E HA -0.179 4.098 4.350 -0.123 0.000 0.194 226 E C 2.118 178.554 176.600 -0.273 0.000 0.997 226 E CA 1.671 57.983 56.400 -0.145 0.000 0.801 226 E CB -0.444 29.230 29.700 -0.043 0.000 0.746 226 E HN 0.319 nan 8.360 nan 0.000 0.450 227 V N 1.049 120.624 119.914 -0.564 0.000 2.332 227 V HA -0.262 3.784 4.120 -0.123 0.000 0.248 227 V C 1.740 177.533 176.094 -0.502 0.000 1.055 227 V CA 1.915 63.834 62.300 -0.634 0.000 1.038 227 V CB -0.536 30.774 31.823 -0.855 0.000 0.651 227 V HN 0.425 nan 8.190 nan 0.000 0.450 228 H N -0.640 118.337 119.070 -0.156 0.000 2.547 228 H HA 0.150 4.631 4.556 -0.124 0.000 0.266 228 H C 1.410 176.694 175.328 -0.072 0.000 0.988 228 H CA 0.416 56.406 56.048 -0.095 0.000 1.147 228 H CB 0.093 29.809 29.762 -0.076 0.000 1.365 228 H HN 0.488 nan 8.280 nan 0.000 0.589 229 N N 0.487 119.176 118.700 -0.017 0.000 2.184 229 N HA 0.073 4.739 4.740 -0.123 0.000 0.206 229 N C 0.179 175.667 175.510 -0.037 0.000 1.151 229 N CA -0.038 53.004 53.050 -0.013 0.000 0.878 229 N CB 1.457 39.942 38.487 -0.003 0.000 1.014 229 N HN 0.180 nan 8.380 nan 0.000 0.512 230 L N 2.044 123.228 121.223 -0.064 0.000 2.490 230 L HA 0.019 4.285 4.340 -0.123 0.000 0.274 230 L C 0.579 177.419 176.870 -0.049 0.000 1.201 230 L CA 0.289 55.090 54.840 -0.066 0.000 0.869 230 L CB 0.402 42.413 42.059 -0.080 0.000 1.123 230 L HN -0.128 nan 8.230 nan 0.000 0.484 231 Q N 4.401 124.173 119.800 -0.046 0.000 2.360 231 Q HA 0.209 4.475 4.340 -0.123 0.000 0.254 231 Q C -1.782 174.198 176.000 -0.033 0.000 0.975 231 Q CA -1.843 53.940 55.803 -0.034 0.000 0.912 231 Q CB 1.418 30.136 28.738 -0.033 0.000 1.212 231 Q HN 0.350 nan 8.270 nan 0.000 0.452 232 P HA -0.176 nan 4.420 nan 0.000 0.221 232 P C 0.514 177.802 177.300 -0.021 0.000 1.145 232 P CA 1.182 64.268 63.100 -0.024 0.000 0.795 232 P CB 0.508 32.197 31.700 -0.018 0.000 0.775 233 E N -0.642 119.545 120.200 -0.020 0.000 2.204 233 E HA -0.131 4.145 4.350 -0.123 0.000 0.194 233 E C 1.668 178.256 176.600 -0.020 0.000 0.989 233 E CA 1.206 57.596 56.400 -0.018 0.000 0.824 233 E CB -0.295 29.396 29.700 -0.016 0.000 0.756 233 E HN 0.300 nan 8.360 nan 0.000 0.477 234 K N -0.702 119.682 120.400 -0.026 0.000 2.329 234 K HA 0.195 4.441 4.320 -0.123 0.000 0.198 234 K C -0.200 176.380 176.600 -0.034 0.000 1.085 234 K CA 0.053 56.322 56.287 -0.030 0.000 0.961 234 K CB 1.094 33.572 32.500 -0.037 0.000 0.971 234 K HN -0.152 nan 8.250 nan 0.000 0.502 235 V N 2.853 122.744 119.914 -0.038 0.000 2.385 235 V HA 0.075 4.121 4.120 -0.123 0.000 0.269 235 V C 0.942 177.012 176.094 -0.040 0.000 1.043 235 V CA -0.063 62.209 62.300 -0.046 0.000 0.906 235 V CB 1.285 33.076 31.823 -0.054 0.000 0.995 235 V HN 0.273 nan 8.190 nan 0.000 0.467 236 Q N 3.133 122.909 119.800 -0.041 0.000 2.062 236 Q HA 0.012 4.278 4.340 -0.123 0.000 0.196 236 Q C 0.155 176.130 176.000 -0.042 0.000 0.967 236 Q CA 1.083 56.865 55.803 -0.035 0.000 0.832 236 Q CB 0.529 29.248 28.738 -0.031 0.000 0.899 236 Q HN 0.769 nan 8.270 nan 0.000 0.442 237 T N 0.624 115.138 114.554 -0.067 0.000 2.933 237 T HA 0.433 4.710 4.350 -0.123 0.000 0.305 237 T C -1.624 173.000 174.700 -0.126 0.000 1.092 237 T CA -0.633 61.414 62.100 -0.089 0.000 1.008 237 T CB 1.847 70.644 68.868 -0.118 0.000 1.102 237 T HN 0.157 nan 8.240 nan 0.000 0.469 238 L N 2.662 123.829 121.223 -0.093 0.000 2.287 238 L HA 0.626 4.892 4.340 -0.123 0.000 0.287 238 L C -0.165 176.544 176.870 -0.269 0.000 1.022 238 L CA -0.279 54.492 54.840 -0.116 0.000 0.814 238 L CB 1.076 43.165 42.059 0.050 0.000 1.217 238 L HN 0.715 nan 8.230 nan 0.000 0.420 239 E N 4.289 124.251 120.200 -0.397 0.000 2.129 239 E HA 0.681 4.957 4.350 -0.123 0.000 0.268 239 E C -1.210 175.167 176.600 -0.372 0.000 0.900 239 E CA -0.790 55.342 56.400 -0.448 0.000 0.755 239 E CB 1.373 30.841 29.700 -0.388 0.000 1.117 239 E HN 0.826 nan 8.360 nan 0.000 0.410 240 A N 4.676 127.299 122.820 -0.328 0.000 2.309 240 A HA 0.417 4.663 4.320 -0.123 0.000 0.298 240 A C -1.343 176.286 177.584 0.075 0.000 1.165 240 A CA -0.575 51.393 52.037 -0.115 0.000 0.821 240 A CB 0.420 19.468 19.000 0.079 0.000 1.102 240 A HN 0.609 nan 8.150 nan 0.000 0.500 241 W N 2.618 123.848 121.300 -0.117 0.000 2.294 241 W HA 0.475 5.068 4.660 -0.111 0.000 0.314 241 W C -0.798 175.627 176.519 -0.157 0.000 1.044 241 W CA -1.129 56.106 57.345 -0.183 0.000 1.284 241 W CB 1.210 30.506 29.460 -0.273 0.000 1.231 241 W HN 0.336 nan 8.180 nan 0.000 0.419 242 V N 6.630 126.584 119.914 0.066 0.000 2.368 242 V HA 0.196 4.242 4.120 -0.123 0.000 0.266 242 V C 0.349 176.447 176.094 0.008 0.000 1.045 242 V CA -0.638 61.677 62.300 0.024 0.000 0.899 242 V CB 0.517 32.350 31.823 0.017 0.000 1.006 242 V HN 0.123 nan 8.190 nan 0.000 0.470 243 I N 4.939 125.506 120.570 -0.005 0.000 2.337 243 I HA 0.266 4.363 4.170 -0.123 0.000 0.291 243 I C 0.400 176.539 176.117 0.035 0.000 1.046 243 I CA -0.363 60.933 61.300 -0.006 0.000 1.324 243 I CB 0.201 38.190 38.000 -0.018 0.000 1.409 243 I HN 0.553 nan 8.210 nan 0.000 0.494 244 H N 4.022 123.033 119.070 -0.098 0.000 2.722 244 H HA 0.290 4.772 4.556 -0.124 0.000 0.328 244 H C 1.332 176.653 175.328 -0.012 0.000 1.067 244 H CA 0.320 56.341 56.048 -0.046 0.000 1.447 244 H CB 1.195 30.945 29.762 -0.020 0.000 1.469 244 H HN 0.758 nan 8.280 nan 0.000 0.544 245 G N 2.213 111.044 108.800 0.051 0.000 2.744 245 G HA2 0.066 3.952 3.960 -0.123 0.000 0.211 245 G HA3 0.066 3.952 3.960 -0.123 0.000 0.211 245 G C 0.826 175.761 174.900 0.058 0.000 1.146 245 G CA 0.320 45.443 45.100 0.039 0.000 0.787 245 G HN 0.729 nan 8.290 nan 0.000 0.534 246 G N 0.269 109.122 108.800 0.089 0.000 2.320 246 G HA2 0.449 4.335 3.960 -0.123 0.000 0.300 246 G HA3 0.449 4.335 3.960 -0.123 0.000 0.300 246 G C -0.022 174.947 174.900 0.115 0.000 1.126 246 G CA -0.723 44.432 45.100 0.092 0.000 0.896 246 G HN 0.291 nan 8.290 nan 0.000 0.436 247 R N 2.678 123.222 120.500 0.074 0.000 2.566 247 R HA 0.091 4.357 4.340 -0.123 0.000 0.273 247 R C 0.763 177.100 176.300 0.062 0.000 0.981 247 R CA 1.008 57.144 56.100 0.060 0.000 1.091 247 R CB 0.143 30.466 30.300 0.039 0.000 0.924 247 R HN 0.928 nan 8.270 nan 0.000 0.411 248 E N 0.517 120.744 120.200 0.046 0.000 3.045 248 E HA -0.311 3.966 4.350 -0.123 0.000 0.350 248 E C -0.843 175.761 176.600 0.006 0.000 1.445 248 E CA 1.770 58.179 56.400 0.015 0.000 1.442 248 E CB -0.911 28.793 29.700 0.006 0.000 1.762 248 E HN 0.889 nan 8.360 nan 0.000 0.524 249 D N 1.650 122.048 120.400 -0.004 0.000 2.396 249 D HA 0.345 4.911 4.640 -0.123 0.000 0.225 249 D C -0.721 175.609 176.300 0.050 0.000 1.121 249 D CA 0.057 54.039 54.000 -0.031 0.000 0.853 249 D CB 1.640 42.410 40.800 -0.050 0.000 1.043 249 D HN 0.249 nan 8.370 nan 0.000 0.500 250 S N 2.115 117.895 115.700 0.134 0.000 2.823 250 S HA 0.640 5.036 4.470 -0.123 0.000 0.316 250 S C -0.178 174.597 174.600 0.291 0.000 1.116 250 S CA -0.798 57.550 58.200 0.247 0.000 0.911 250 S CB 1.100 64.542 63.200 0.403 0.000 1.276 250 S HN 0.405 nan 8.310 nan 0.000 0.565 251 R N 1.438 122.102 120.500 0.274 0.000 2.637 251 R HA 0.302 4.568 4.340 -0.123 0.000 0.269 251 R C -0.576 175.924 176.300 0.333 0.000 1.089 251 R CA -0.414 55.817 56.100 0.219 0.000 1.177 251 R CB 0.143 30.514 30.300 0.118 0.000 1.091 251 R HN 0.479 nan 8.270 nan 0.000 0.540 252 D N 1.568 122.106 120.400 0.230 0.000 2.367 252 D HA -0.005 4.561 4.640 -0.123 0.000 0.255 252 D C 0.407 176.790 176.300 0.139 0.000 1.300 252 D CA 0.215 54.342 54.000 0.211 0.000 0.959 252 D CB 0.306 41.196 40.800 0.149 0.000 1.064 252 D HN 0.437 nan 8.370 nan 0.000 0.509 253 L N 2.599 123.900 121.223 0.130 0.000 2.552 253 L HA -0.051 4.215 4.340 -0.123 0.000 0.227 253 L C 2.082 178.984 176.870 0.053 0.000 1.146 253 L CA 0.015 54.873 54.840 0.030 0.000 0.858 253 L CB -0.028 41.958 42.059 -0.123 0.000 0.969 253 L HN 0.492 nan 8.230 nan 0.000 0.451 254 c N -0.108 118.538 118.600 0.076 0.000 2.466 254 c HA -0.064 4.432 4.570 -0.123 0.000 0.283 254 c C 2.327 176.477 174.090 0.100 0.000 1.472 254 c CA 0.229 56.617 56.329 0.098 0.000 1.765 254 c CB -0.735 41.827 42.510 0.086 0.000 1.724 254 c HN 0.541 nan 8.230 nan 0.000 0.560 255 Q N 0.427 120.274 119.800 0.078 0.000 2.319 255 Q HA 0.111 4.377 4.340 -0.123 0.000 0.202 255 Q C 0.185 176.216 176.000 0.052 0.000 0.896 255 Q CA 0.247 56.089 55.803 0.065 0.000 0.942 255 Q CB -0.336 28.438 28.738 0.060 0.000 1.083 255 Q HN 0.708 nan 8.270 nan 0.000 0.510 256 D N 1.613 122.044 120.400 0.051 0.000 2.488 256 D HA -0.033 4.534 4.640 -0.123 0.000 0.238 256 D C -1.462 174.863 176.300 0.042 0.000 1.138 256 D CA -1.243 52.781 54.000 0.041 0.000 0.873 256 D CB 1.239 42.062 40.800 0.038 0.000 1.183 256 D HN -0.140 nan 8.370 nan 0.000 0.458 257 P HA -0.225 nan 4.420 nan 0.000 0.217 257 P C 1.221 178.551 177.300 0.050 0.000 1.151 257 P CA 1.821 64.941 63.100 0.034 0.000 0.849 257 P CB -0.181 31.537 31.700 0.030 0.000 0.787 258 T N -3.769 110.832 114.554 0.078 0.000 2.951 258 T HA -0.064 4.213 4.350 -0.123 0.000 0.268 258 T C 1.764 176.558 174.700 0.157 0.000 1.073 258 T CA 0.743 62.938 62.100 0.158 0.000 1.134 258 T CB -0.878 68.095 68.868 0.176 0.000 0.884 258 T HN -0.114 nan 8.240 nan 0.000 0.479 259 I N 1.335 121.951 120.570 0.075 0.000 2.252 259 I HA -0.021 4.076 4.170 -0.123 0.000 0.245 259 I C 2.531 178.557 176.117 -0.152 0.000 1.102 259 I CA 1.102 62.398 61.300 -0.007 0.000 1.385 259 I CB -0.908 37.150 38.000 0.097 0.000 1.064 259 I HN 0.218 nan 8.210 nan 0.000 0.414 260 K N 0.834 121.195 120.400 -0.065 0.000 2.103 260 K HA -0.214 4.032 4.320 -0.123 0.000 0.207 260 K C 1.922 178.436 176.600 -0.144 0.000 1.048 260 K CA 1.154 57.384 56.287 -0.095 0.000 0.930 260 K CB -0.378 32.107 32.500 -0.025 0.000 0.716 260 K HN 0.475 nan 8.250 nan 0.000 0.444 261 E N 0.685 120.838 120.200 -0.077 0.000 2.047 261 E HA -0.181 4.096 4.350 -0.123 0.000 0.191 261 E C 2.003 178.483 176.600 -0.200 0.000 0.987 261 E CA 0.724 57.098 56.400 -0.043 0.000 0.799 261 E CB -0.066 29.704 29.700 0.116 0.000 0.752 261 E HN 0.066 nan 8.360 nan 0.000 0.449 262 L N 1.845 122.809 121.223 -0.432 0.000 2.042 262 L HA -0.214 4.053 4.340 -0.123 0.000 0.210 262 L C 2.246 178.586 176.870 -0.884 0.000 1.076 262 L CA 2.323 56.604 54.840 -0.933 0.000 0.749 262 L CB -0.656 40.649 42.059 -1.257 0.000 0.893 262 L HN 0.264 nan 8.230 nan 0.000 0.432 263 E N -1.387 118.200 120.200 -1.022 0.000 2.077 263 E HA -0.251 4.026 4.350 -0.123 0.000 0.193 263 E C 2.254 178.613 176.600 -0.401 0.000 0.989 263 E CA 1.332 57.153 56.400 -0.964 0.000 0.800 263 E CB -0.208 29.129 29.700 -0.605 0.000 0.746 263 E HN 0.577 nan 8.360 nan 0.000 0.452 264 S N -0.046 115.486 115.700 -0.281 0.000 2.356 264 S HA -0.134 4.262 4.470 -0.123 0.000 0.223 264 S C 2.001 176.523 174.600 -0.130 0.000 1.032 264 S CA 1.205 59.317 58.200 -0.146 0.000 1.005 264 S CB -0.296 62.848 63.200 -0.093 0.000 0.867 264 S HN 0.348 nan 8.310 nan 0.000 0.449 265 I N 1.385 121.856 120.570 -0.165 0.000 2.142 265 I HA -0.165 3.932 4.170 -0.123 0.000 0.240 265 I C 2.218 178.256 176.117 -0.132 0.000 1.078 265 I CA 0.965 62.198 61.300 -0.112 0.000 1.343 265 I CB -0.346 37.586 38.000 -0.113 0.000 1.046 265 I HN 0.330 nan 8.210 nan 0.000 0.405 266 I N 0.499 120.945 120.570 -0.206 0.000 2.179 266 I HA -0.249 3.848 4.170 -0.123 0.000 0.242 266 I C 2.702 178.777 176.117 -0.071 0.000 1.088 266 I CA 1.604 62.818 61.300 -0.143 0.000 1.357 266 I CB -1.221 36.707 38.000 -0.121 0.000 1.051 266 I HN 0.182 nan 8.210 nan 0.000 0.409 267 S N 0.648 116.307 115.700 -0.068 0.000 2.382 267 S HA -0.173 4.224 4.470 -0.123 0.000 0.228 267 S C 1.826 176.411 174.600 -0.026 0.000 1.027 267 S CA 1.177 59.361 58.200 -0.027 0.000 0.991 267 S CB -0.218 62.968 63.200 -0.024 0.000 0.823 267 S HN 0.440 nan 8.310 nan 0.000 0.469 268 K N 0.722 121.101 120.400 -0.036 0.000 2.439 268 K HA 0.091 4.337 4.320 -0.123 0.000 0.197 268 K C 1.674 178.266 176.600 -0.014 0.000 1.041 268 K CA 0.468 56.743 56.287 -0.020 0.000 0.970 268 K CB 0.010 32.500 32.500 -0.016 0.000 0.773 268 K HN 0.211 nan 8.250 nan 0.000 0.479 269 R N 0.738 121.225 120.500 -0.022 0.000 2.317 269 R HA 0.075 4.342 4.340 -0.123 0.000 0.208 269 R C -0.265 176.025 176.300 -0.016 0.000 0.914 269 R CA 0.000 56.091 56.100 -0.016 0.000 1.060 269 R CB 0.042 30.325 30.300 -0.029 0.000 1.015 269 R HN 0.155 nan 8.270 nan 0.000 0.498 270 N N 0.569 119.261 118.700 -0.014 0.000 2.783 270 N HA -0.166 4.500 4.740 -0.123 0.000 0.247 270 N C -0.965 174.539 175.510 -0.011 0.000 1.089 270 N CA 1.014 54.058 53.050 -0.010 0.000 0.690 270 N CB -1.401 37.081 38.487 -0.009 0.000 0.991 270 N HN 0.289 nan 8.380 nan 0.000 0.552 271 I N 0.454 121.017 120.570 -0.011 0.000 2.608 271 I HA 0.193 4.289 4.170 -0.123 0.000 0.295 271 I C 0.585 176.711 176.117 0.015 0.000 1.049 271 I CA -0.712 60.583 61.300 -0.008 0.000 1.063 271 I CB 1.974 39.962 38.000 -0.019 0.000 1.248 271 I HN -0.083 nan 8.210 nan 0.000 0.424 272 Q N 3.655 123.464 119.800 0.015 0.000 2.306 272 Q HA 0.382 4.649 4.340 -0.123 0.000 0.241 272 Q C -1.284 174.767 176.000 0.084 0.000 0.948 272 Q CA -0.224 55.601 55.803 0.037 0.000 0.886 272 Q CB 1.777 30.517 28.738 0.004 0.000 1.227 272 Q HN 0.410 nan 8.270 nan 0.000 0.457 273 F N 0.585 120.500 119.950 -0.058 0.000 2.520 273 F HA 0.494 4.944 4.527 -0.128 0.000 0.322 273 F C -0.624 175.147 175.800 -0.047 0.000 1.103 273 F CA -0.436 57.524 58.000 -0.068 0.000 0.926 273 F CB 1.877 40.831 39.000 -0.077 0.000 1.154 273 F HN 0.436 nan 8.300 nan 0.000 0.453 274 S N 4.938 120.118 115.700 -0.866 0.000 2.599 274 S HA 0.811 5.208 4.470 -0.123 0.000 0.294 274 S C -1.600 172.438 174.600 -0.936 0.000 1.094 274 S CA -0.459 57.354 58.200 -0.645 0.000 0.931 274 S CB 1.404 64.417 63.200 -0.311 0.000 1.093 274 S HN 0.990 nan 8.310 nan 0.000 0.488 275 c N 3.157 121.493 118.600 -0.441 0.000 2.880 275 c HA 0.772 5.268 4.570 -0.123 0.000 0.320 275 c C -1.690 172.363 174.090 -0.062 0.000 1.176 275 c CA -0.491 55.691 56.329 -0.245 0.000 1.390 275 c CB 0.831 43.291 42.510 -0.082 0.000 1.846 275 c HN 1.016 nan 8.230 nan 0.000 0.478 276 K N 3.839 124.244 120.400 0.008 0.000 2.422 276 K HA 0.445 4.691 4.320 -0.123 0.000 0.251 276 K C -0.944 175.584 176.600 -0.119 0.000 0.933 276 K CA -0.591 55.665 56.287 -0.051 0.000 0.798 276 K CB 1.643 34.090 32.500 -0.088 0.000 1.238 276 K HN 0.666 nan 8.250 nan 0.000 0.428 277 N N 2.325 120.884 118.700 -0.235 0.000 2.499 277 N HA 0.259 4.925 4.740 -0.123 0.000 0.281 277 N C -0.554 174.609 175.510 -0.579 0.000 1.098 277 N CA -0.022 52.760 53.050 -0.447 0.000 0.979 277 N CB 1.086 38.994 38.487 -0.966 0.000 1.121 277 N HN 0.393 nan 8.380 nan 0.000 0.466 278 I N 3.416 123.693 120.570 -0.488 0.000 2.347 278 I HA 0.104 4.200 4.170 -0.123 0.000 0.283 278 I C 0.423 176.293 176.117 -0.411 0.000 1.058 278 I CA -0.494 60.519 61.300 -0.478 0.000 1.202 278 I CB 0.351 38.008 38.000 -0.573 0.000 1.386 278 I HN 0.500 nan 8.210 nan 0.000 0.475 279 Y N 4.460 124.552 120.300 -0.347 0.000 2.242 279 Y HA 0.010 4.488 4.550 -0.120 0.000 0.291 279 Y C 0.969 176.780 175.900 -0.148 0.000 1.137 279 Y CA 0.936 58.777 58.100 -0.431 0.000 1.181 279 Y CB 0.062 38.296 38.460 -0.376 0.000 0.989 279 Y HN 0.371 nan 8.280 nan 0.000 0.527 280 R N -0.312 120.223 120.500 0.058 0.000 2.472 280 R HA 0.216 4.482 4.340 -0.123 0.000 0.294 280 R C -2.314 174.032 176.300 0.078 0.000 1.243 280 R CA -1.603 54.537 56.100 0.067 0.000 1.023 280 R CB 1.198 31.535 30.300 0.061 0.000 1.157 280 R HN -0.081 nan 8.270 nan 0.000 0.530 281 P HA -0.235 nan 4.420 nan 0.000 0.216 281 P C 0.692 178.091 177.300 0.166 0.000 1.150 281 P CA 1.297 64.478 63.100 0.134 0.000 0.837 281 P CB 0.251 32.007 31.700 0.093 0.000 0.786 282 D N 0.502 120.962 120.400 0.099 0.000 2.117 282 D HA -0.217 4.349 4.640 -0.123 0.000 0.197 282 D C 1.847 178.186 176.300 0.064 0.000 0.987 282 D CA 1.397 55.440 54.000 0.071 0.000 0.829 282 D CB -0.703 40.125 40.800 0.046 0.000 0.961 282 D HN 0.214 nan 8.370 nan 0.000 0.460 283 K N -0.428 120.015 120.400 0.072 0.000 2.103 283 K HA -0.139 4.108 4.320 -0.123 0.000 0.204 283 K C 2.229 178.873 176.600 0.073 0.000 1.052 283 K CA 0.536 56.856 56.287 0.055 0.000 0.945 283 K CB -0.411 32.118 32.500 0.049 0.000 0.722 283 K HN 0.058 nan 8.250 nan 0.000 0.443 284 F N 1.919 121.843 119.950 -0.044 0.000 2.065 284 F HA -0.214 4.237 4.527 -0.127 0.000 0.298 284 F C 1.585 177.372 175.800 -0.022 0.000 1.112 284 F CA 1.645 59.602 58.000 -0.072 0.000 1.212 284 F CB -0.436 38.488 39.000 -0.127 0.000 0.975 284 F HN -0.028 nan 8.300 nan 0.000 0.476 285 L N -0.062 121.054 121.223 -0.177 0.000 2.083 285 L HA -0.217 4.049 4.340 -0.123 0.000 0.209 285 L C 2.538 179.302 176.870 -0.177 0.000 1.083 285 L CA 1.562 56.256 54.840 -0.243 0.000 0.752 285 L CB -0.893 41.143 42.059 -0.038 0.000 0.899 285 L HN 0.274 nan 8.230 nan 0.000 0.433 286 Q N -0.035 119.708 119.800 -0.095 0.000 2.096 286 Q HA -0.206 4.060 4.340 -0.123 0.000 0.204 286 Q C 2.256 178.200 176.000 -0.092 0.000 0.982 286 Q CA 2.285 58.045 55.803 -0.071 0.000 0.850 286 Q CB -0.611 28.107 28.738 -0.033 0.000 0.901 286 Q HN 0.498 nan 8.270 nan 0.000 0.422 287 c N -1.022 117.510 118.600 -0.113 0.000 2.435 287 c HA 0.016 4.512 4.570 -0.123 0.000 0.279 287 c C 2.584 176.588 174.090 -0.143 0.000 1.321 287 c CA 0.583 56.850 56.329 -0.104 0.000 1.752 287 c CB -0.842 41.627 42.510 -0.069 0.000 1.959 287 c HN 0.419 nan 8.230 nan 0.000 0.500 288 V N 1.069 120.831 119.914 -0.253 0.000 2.358 288 V HA -0.203 3.843 4.120 -0.123 0.000 0.246 288 V C 2.413 178.423 176.094 -0.140 0.000 1.047 288 V CA 1.785 63.953 62.300 -0.220 0.000 1.035 288 V CB -0.544 31.091 31.823 -0.313 0.000 0.658 288 V HN 0.574 nan 8.190 nan 0.000 0.452 289 K N 0.373 120.695 120.400 -0.131 0.000 2.062 289 K HA -0.016 4.230 4.320 -0.123 0.000 0.205 289 K C 0.379 176.937 176.600 -0.070 0.000 1.051 289 K CA 1.032 57.264 56.287 -0.092 0.000 0.941 289 K CB -0.016 32.437 32.500 -0.078 0.000 0.719 289 K HN 0.427 nan 8.250 nan 0.000 0.440 290 N N 0.717 119.378 118.700 -0.065 0.000 2.790 290 N HA 0.122 4.788 4.740 -0.123 0.000 0.256 290 N C -2.396 173.088 175.510 -0.043 0.000 1.409 290 N CA -1.050 51.973 53.050 -0.046 0.000 0.799 290 N CB 1.408 39.873 38.487 -0.038 0.000 1.170 290 N HN -0.058 nan 8.380 nan 0.000 0.507 291 P HA -0.197 nan 4.420 nan 0.000 0.217 291 P C 0.500 177.786 177.300 -0.024 0.000 1.151 291 P CA 1.944 65.023 63.100 -0.035 0.000 0.849 291 P CB 0.550 32.236 31.700 -0.024 0.000 0.787 292 E N -3.684 116.505 120.200 -0.019 0.000 1.916 292 E HA -0.053 4.224 4.350 -0.123 0.000 0.163 292 E C 0.887 177.480 176.600 -0.012 0.000 0.816 292 E CA 0.169 56.561 56.400 -0.013 0.000 1.258 292 E CB -1.410 28.286 29.700 -0.007 0.000 2.604 292 E HN -0.075 nan 8.360 nan 0.000 0.627 293 D N 2.819 123.211 120.400 -0.014 0.000 2.149 293 D HA -0.145 4.421 4.640 -0.123 0.000 0.194 293 D C 0.930 177.223 176.300 -0.013 0.000 1.001 293 D CA 2.240 56.233 54.000 -0.013 0.000 0.849 293 D CB 0.193 40.984 40.800 -0.015 0.000 0.939 293 D HN 0.374 nan 8.370 nan 0.000 0.449 294 S N -1.569 114.121 115.700 -0.015 0.000 2.767 294 S HA 0.324 4.720 4.470 -0.123 0.000 0.300 294 S C 0.567 175.159 174.600 -0.013 0.000 1.123 294 S CA -0.210 57.981 58.200 -0.014 0.000 0.992 294 S CB 1.225 64.415 63.200 -0.017 0.000 1.138 294 S HN 0.227 nan 8.310 nan 0.000 0.550 295 S N -0.671 115.022 115.700 -0.012 0.000 3.420 295 S HA 0.026 4.422 4.470 -0.123 0.000 0.226 295 S C 0.381 174.975 174.600 -0.009 0.000 0.972 295 S CA -0.479 57.715 58.200 -0.011 0.000 1.178 295 S CB -2.276 60.917 63.200 -0.011 0.000 1.260 295 S HN 0.608 nan 8.310 nan 0.000 0.469 296 c N 0.000 118.594 118.600 -0.009 0.000 2.653 296 c HA 0.000 4.496 4.570 -0.123 0.000 0.325 296 c CA 0.000 56.325 56.329 -0.007 0.000 1.963 296 c CB 0.000 42.502 42.510 -0.013 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568