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 3h0v_1_A DATA FIRST_RESID 69 DATA SEQUENCE SMFVSKRRFI LKTCGTTLLL KALVPLLKLA RDYSGFDSIQ SFFYSRKNFM DATA SEQUENCE KPSHQGYPHR NFQEEIEFLN AIFPNGAAYC MGRMNSDCWY LYTLDFXXXX DATA SEQUENCE XXXXPDQTLE ILMSELDPAV MDQFYMKDGV TAKDVTRESG IRDLIPGSVI DATA SEQUENCE DATMFNPCGY SMNGMKSDGT YWTIHITPEP EFSYVSFETN LSQTSYDDLI DATA SEQUENCE RKVVEVFKPG KFVTTLFVNX XXXXXXXXXX XQKIEGFKRL DCQSAMFNDY DATA SEQUENCE NFVFTSFAK 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 69 S HA 0.000 nan 4.470 nan 0.000 0.327 69 S C 0.000 174.495 174.600 -0.175 0.000 1.055 69 S CA 0.000 58.153 58.200 -0.079 0.000 1.107 69 S CB 0.000 63.259 63.200 0.099 0.000 0.593 70 M N 1.819 121.202 119.600 -0.363 0.000 2.271 70 M HA 0.657 5.157 4.480 0.032 0.000 0.285 70 M C -2.379 173.553 176.300 -0.614 0.000 1.059 70 M CA -0.391 54.670 55.300 -0.399 0.000 0.940 70 M CB 1.054 33.490 32.600 -0.273 0.000 1.636 70 M HN 0.649 nan 8.290 nan 0.000 0.460 71 F N 4.248 123.945 119.950 -0.423 0.000 2.477 71 F HA 0.617 5.162 4.527 0.032 0.000 0.335 71 F C -0.618 174.991 175.800 -0.318 0.000 1.130 71 F CA -0.718 57.070 58.000 -0.353 0.000 0.948 71 F CB 2.015 40.726 39.000 -0.482 0.000 1.154 71 F HN 0.190 nan 8.300 nan 0.000 0.439 72 V N 3.416 123.333 119.914 0.006 0.000 2.376 72 V HA 0.477 4.616 4.120 0.032 0.000 0.287 72 V C -0.173 175.991 176.094 0.116 0.000 1.015 72 V CA -0.586 61.770 62.300 0.094 0.000 0.834 72 V CB 1.064 32.968 31.823 0.135 0.000 1.001 72 V HN 0.848 nan 8.190 nan 0.000 0.428 73 S N 4.142 119.920 115.700 0.129 0.000 2.753 73 S HA 0.486 4.976 4.470 0.032 0.000 0.302 73 S C 1.170 175.863 174.600 0.156 0.000 1.104 73 S CA -0.413 57.862 58.200 0.125 0.000 0.968 73 S CB 1.478 64.739 63.200 0.103 0.000 1.278 73 S HN 0.550 nan 8.310 nan 0.000 0.549 74 K N 0.371 120.861 120.400 0.149 0.000 1.991 74 K HA -0.032 4.307 4.320 0.032 0.000 0.212 74 K C 1.927 178.691 176.600 0.273 0.000 1.049 74 K CA 1.369 57.771 56.287 0.191 0.000 0.932 74 K CB -0.161 32.436 32.500 0.161 0.000 0.717 74 K HN 0.595 nan 8.250 nan 0.000 0.441 75 R N -0.874 119.726 120.500 0.167 0.000 2.419 75 R HA 0.159 4.518 4.340 0.032 0.000 0.235 75 R C 0.479 176.770 176.300 -0.014 0.000 0.899 75 R CA -0.286 55.822 56.100 0.013 0.000 1.048 75 R CB 0.727 30.982 30.300 -0.074 0.000 1.182 75 R HN 0.001 nan 8.270 nan 0.000 0.544 76 R N 0.957 121.503 120.500 0.076 0.000 2.407 76 R HA 0.259 4.618 4.340 0.032 0.000 0.303 76 R C -1.530 174.868 176.300 0.163 0.000 0.981 76 R CA -0.339 55.815 56.100 0.090 0.000 0.905 76 R CB 0.860 31.194 30.300 0.056 0.000 1.099 76 R HN -0.147 nan 8.270 nan 0.000 0.459 77 F N 5.531 125.491 119.950 0.016 0.000 2.507 77 F HA 0.551 5.098 4.527 0.032 0.000 0.325 77 F C -1.161 174.642 175.800 0.006 0.000 1.116 77 F CA -0.760 57.259 58.000 0.031 0.000 0.930 77 F CB 1.159 40.193 39.000 0.056 0.000 1.146 77 F HN 0.337 nan 8.300 nan 0.000 0.447 78 I N 7.306 127.453 120.570 -0.705 0.000 2.499 78 I HA 0.377 4.566 4.170 0.032 0.000 0.288 78 I C -1.739 173.999 176.117 -0.632 0.000 1.048 78 I CA -0.984 60.033 61.300 -0.473 0.000 1.062 78 I CB 2.018 39.831 38.000 -0.312 0.000 1.238 78 I HN 0.426 nan 8.210 nan 0.000 0.426 79 L N 7.444 128.465 121.223 -0.336 0.000 2.409 79 L HA 0.542 4.902 4.340 0.032 0.000 0.272 79 L C -1.018 175.822 176.870 -0.050 0.000 0.980 79 L CA -0.352 54.382 54.840 -0.176 0.000 0.826 79 L CB 1.572 43.667 42.059 0.060 0.000 1.268 79 L HN 0.513 nan 8.230 nan 0.000 0.407 80 K N 3.103 123.468 120.400 -0.058 0.000 2.507 80 K HA 0.737 5.076 4.320 0.032 0.000 0.252 80 K C -1.246 175.294 176.600 -0.100 0.000 0.943 80 K CA -0.317 55.940 56.287 -0.051 0.000 0.808 80 K CB 1.430 33.918 32.500 -0.019 0.000 1.142 80 K HN 0.801 nan 8.250 nan 0.000 0.426 81 T N -0.335 114.170 114.554 -0.083 0.000 2.906 81 T HA 0.670 5.040 4.350 0.032 0.000 0.295 81 T C 0.352 174.986 174.700 -0.110 0.000 1.075 81 T CA -0.823 61.212 62.100 -0.108 0.000 1.005 81 T CB 0.999 69.826 68.868 -0.067 0.000 1.136 81 T HN 0.790 nan 8.240 nan 0.000 0.498 82 C N -0.201 119.019 119.300 -0.133 0.000 3.704 82 C HA 1.046 5.525 4.460 0.032 0.000 0.338 82 C C 1.780 176.681 174.990 -0.149 0.000 3.585 82 C CA 0.198 59.141 59.018 -0.125 0.000 1.633 82 C CB 0.410 28.072 27.740 -0.131 0.000 4.025 82 C HN 1.872 nan 8.230 nan 0.000 0.531 83 G N 1.064 109.761 108.800 -0.171 0.000 2.629 83 G HA2 -0.223 3.756 3.960 0.032 0.000 0.313 83 G HA3 -0.223 3.756 3.960 0.032 0.000 0.313 83 G C 0.579 175.347 174.900 -0.220 0.000 1.217 83 G CA 2.230 47.218 45.100 -0.188 0.000 0.994 83 G HN 2.292 nan 8.290 nan 0.000 0.549 84 T N -1.352 113.100 114.554 -0.170 0.000 3.228 84 T HA 0.514 4.883 4.350 0.032 0.000 0.278 84 T C 0.869 175.500 174.700 -0.116 0.000 1.014 84 T CA 1.101 63.104 62.100 -0.162 0.000 0.904 84 T CB -0.319 68.480 68.868 -0.115 0.000 1.110 84 T HN 1.625 nan 8.240 nan 0.000 0.541 85 T N 1.409 115.892 114.554 -0.118 0.000 2.937 85 T HA 0.377 4.746 4.350 0.032 0.000 0.316 85 T C 0.323 174.980 174.700 -0.072 0.000 1.079 85 T CA -0.517 61.536 62.100 -0.079 0.000 1.131 85 T CB 0.332 69.153 68.868 -0.079 0.000 1.000 85 T HN 0.365 nan 8.240 nan 0.000 0.549 86 L N 3.734 124.961 121.223 0.007 0.000 2.589 86 L HA 0.258 4.617 4.340 0.032 0.000 0.244 86 L C 1.477 178.427 176.870 0.133 0.000 1.159 86 L CA -0.682 54.227 54.840 0.115 0.000 1.074 86 L CB 0.323 42.421 42.059 0.064 0.000 1.391 86 L HN 0.607 nan 8.230 nan 0.000 0.423 87 L N 1.783 123.077 121.223 0.117 0.000 2.021 87 L HA -0.227 4.132 4.340 0.032 0.000 0.215 87 L C 2.054 179.020 176.870 0.160 0.000 1.074 87 L CA 2.047 56.971 54.840 0.139 0.000 0.760 87 L CB -0.325 41.815 42.059 0.135 0.000 0.889 87 L HN 0.502 nan 8.230 nan 0.000 0.433 88 L N -0.649 120.657 121.223 0.139 0.000 2.261 88 L HA -0.226 4.133 4.340 0.032 0.000 0.216 88 L C 2.314 179.134 176.870 -0.082 0.000 1.114 88 L CA 1.116 55.878 54.840 -0.130 0.000 0.777 88 L CB -0.606 41.059 42.059 -0.657 0.000 0.910 88 L HN 0.325 nan 8.230 nan 0.000 0.440 89 K N -0.145 120.210 120.400 -0.075 0.000 2.555 89 K HA -0.007 4.332 4.320 0.032 0.000 0.193 89 K C 1.852 178.510 176.600 0.096 0.000 1.032 89 K CA 0.695 57.010 56.287 0.047 0.000 1.004 89 K CB 0.065 32.581 32.500 0.026 0.000 0.804 89 K HN 0.283 nan 8.250 nan 0.000 0.496 90 A N 0.608 123.490 122.820 0.103 0.000 2.095 90 A HA -0.007 4.332 4.320 0.032 0.000 0.212 90 A C 1.814 179.458 177.584 0.102 0.000 1.162 90 A CA 0.156 52.255 52.037 0.104 0.000 0.753 90 A CB -0.066 19.015 19.000 0.134 0.000 0.840 90 A HN 0.150 nan 8.150 nan 0.000 0.468 91 L N 0.330 121.643 121.223 0.150 0.000 1.956 91 L HA -0.160 4.200 4.340 0.032 0.000 0.216 91 L C 2.431 179.359 176.870 0.097 0.000 1.073 91 L CA 2.257 57.200 54.840 0.172 0.000 0.762 91 L CB -0.891 41.320 42.059 0.254 0.000 0.889 91 L HN 0.182 nan 8.230 nan 0.000 0.433 92 V N 0.239 120.188 119.914 0.058 0.000 2.282 92 V HA -0.240 3.900 4.120 0.032 0.000 0.249 92 V C -0.056 176.049 176.094 0.017 0.000 1.057 92 V CA 2.421 64.722 62.300 0.002 0.000 1.032 92 V CB -1.867 29.936 31.823 -0.033 0.000 0.645 92 V HN 0.373 nan 8.190 nan 0.000 0.447 93 P HA -0.129 nan 4.420 nan 0.000 0.217 93 P C 1.877 179.180 177.300 0.005 0.000 1.150 93 P CA 1.034 64.148 63.100 0.023 0.000 0.832 93 P CB -0.068 31.651 31.700 0.031 0.000 0.787 94 L N -0.769 120.437 121.223 -0.027 0.000 2.017 94 L HA -0.138 4.221 4.340 0.032 0.000 0.208 94 L C 2.075 178.921 176.870 -0.040 0.000 1.073 94 L CA 1.873 56.638 54.840 -0.125 0.000 0.745 94 L CB -1.454 40.452 42.059 -0.254 0.000 0.894 94 L HN -0.127 nan 8.230 nan 0.000 0.432 95 L N -0.449 120.790 121.223 0.026 0.000 2.083 95 L HA -0.233 4.127 4.340 0.032 0.000 0.209 95 L C 2.689 179.599 176.870 0.068 0.000 1.083 95 L CA 1.788 56.673 54.840 0.075 0.000 0.752 95 L CB -0.676 41.439 42.059 0.093 0.000 0.899 95 L HN 0.355 nan 8.230 nan 0.000 0.433 96 K N 0.597 121.024 120.400 0.044 0.000 2.025 96 K HA -0.144 4.195 4.320 0.032 0.000 0.207 96 K C 2.171 178.809 176.600 0.063 0.000 1.049 96 K CA 1.133 57.444 56.287 0.040 0.000 0.933 96 K CB -0.033 32.482 32.500 0.025 0.000 0.714 96 K HN 0.177 nan 8.250 nan 0.000 0.438 97 L N 0.352 121.625 121.223 0.083 0.000 2.046 97 L HA -0.162 4.197 4.340 0.032 0.000 0.208 97 L C 2.600 179.583 176.870 0.188 0.000 1.077 97 L CA 1.229 56.169 54.840 0.167 0.000 0.747 97 L CB -0.609 41.523 42.059 0.122 0.000 0.896 97 L HN 0.303 nan 8.230 nan 0.000 0.432 98 A N 0.188 123.090 122.820 0.137 0.000 1.940 98 A HA -0.275 4.065 4.320 0.032 0.000 0.219 98 A C 2.416 180.107 177.584 0.179 0.000 1.176 98 A CA 2.089 54.253 52.037 0.211 0.000 0.631 98 A CB -0.584 18.563 19.000 0.246 0.000 0.814 98 A HN 0.400 nan 8.150 nan 0.000 0.446 99 R N -0.418 120.157 120.500 0.125 0.000 2.057 99 R HA -0.124 4.235 4.340 0.032 0.000 0.229 99 R C 1.626 177.923 176.300 -0.006 0.000 1.136 99 R CA 1.634 57.775 56.100 0.069 0.000 0.952 99 R CB -0.388 29.946 30.300 0.057 0.000 0.848 99 R HN 0.459 nan 8.270 nan 0.000 0.430 100 D N -0.238 120.141 120.400 -0.035 0.000 2.103 100 D HA -0.217 4.442 4.640 0.032 0.000 0.190 100 D C 1.926 178.074 176.300 -0.255 0.000 0.997 100 D CA 1.808 55.699 54.000 -0.183 0.000 0.833 100 D CB -0.506 40.117 40.800 -0.295 0.000 0.961 100 D HN 0.351 nan 8.370 nan 0.000 0.447 101 Y N 0.890 121.169 120.300 -0.034 0.000 2.231 101 Y HA -0.014 4.556 4.550 0.033 0.000 0.294 101 Y C 2.758 178.592 175.900 -0.110 0.000 1.120 101 Y CA 0.929 58.999 58.100 -0.051 0.000 1.141 101 Y CB 0.006 38.451 38.460 -0.026 0.000 1.022 101 Y HN -0.121 nan 8.280 nan 0.000 0.523 102 S N -1.534 114.158 115.700 -0.015 0.000 2.503 102 S HA 0.196 4.685 4.470 0.032 0.000 0.217 102 S C 1.698 176.010 174.600 -0.480 0.000 0.999 102 S CA 0.610 58.611 58.200 -0.331 0.000 0.914 102 S CB 0.155 63.029 63.200 -0.544 0.000 0.782 102 S HN 0.663 nan 8.310 nan 0.000 0.520 103 G N 1.371 110.029 108.800 -0.237 0.000 2.143 103 G HA2 -0.269 3.710 3.960 0.032 0.000 0.248 103 G HA3 -0.269 3.710 3.960 0.032 0.000 0.248 103 G C -0.011 174.847 174.900 -0.069 0.000 0.991 103 G CA -0.363 44.647 45.100 -0.150 0.000 0.689 103 G HN 0.515 nan 8.290 nan 0.000 0.522 104 F N 1.403 121.383 119.950 0.049 0.000 2.472 104 F HA 0.379 4.926 4.527 0.032 0.000 0.364 104 F C 1.348 177.178 175.800 0.050 0.000 1.090 104 F CA -0.152 57.879 58.000 0.052 0.000 1.188 104 F CB 0.985 40.023 39.000 0.063 0.000 1.105 104 F HN 0.211 nan 8.300 nan 0.000 0.536 105 D N -0.383 120.165 120.400 0.247 0.000 2.433 105 D HA 0.073 4.732 4.640 0.032 0.000 0.211 105 D C -0.021 176.362 176.300 0.139 0.000 1.114 105 D CA 0.016 54.108 54.000 0.154 0.000 0.837 105 D CB 0.171 41.035 40.800 0.105 0.000 0.984 105 D HN 0.281 nan 8.370 nan 0.000 0.505 106 S N -0.305 115.477 115.700 0.137 0.000 2.564 106 S HA 0.606 5.096 4.470 0.032 0.000 0.274 106 S C -0.940 173.691 174.600 0.052 0.000 1.124 106 S CA -1.057 57.203 58.200 0.100 0.000 0.869 106 S CB 1.631 64.869 63.200 0.064 0.000 1.105 106 S HN 0.001 nan 8.310 nan 0.000 0.472 107 I N 2.463 123.078 120.570 0.074 0.000 2.315 107 I HA 0.349 4.539 4.170 0.032 0.000 0.291 107 I C 1.373 177.369 176.117 -0.201 0.000 1.006 107 I CA -0.092 61.233 61.300 0.042 0.000 1.265 107 I CB 1.126 39.252 38.000 0.210 0.000 1.387 107 I HN 1.022 nan 8.210 nan 0.000 0.475 108 Q N 3.790 123.470 119.800 -0.201 0.000 2.250 108 Q HA 0.092 4.452 4.340 0.032 0.000 0.200 108 Q C -0.213 175.651 176.000 -0.227 0.000 0.941 108 Q CA 0.773 56.396 55.803 -0.300 0.000 0.872 108 Q CB 0.684 29.328 28.738 -0.157 0.000 0.965 108 Q HN 0.720 nan 8.270 nan 0.000 0.480 109 S N -0.644 115.038 115.700 -0.030 0.000 2.533 109 S HA 0.500 4.989 4.470 0.032 0.000 0.271 109 S C -1.888 172.750 174.600 0.064 0.000 1.143 109 S CA -0.668 57.560 58.200 0.047 0.000 0.891 109 S CB 1.528 64.862 63.200 0.223 0.000 1.105 109 S HN 0.309 nan 8.310 nan 0.000 0.468 110 F N 2.895 122.646 119.950 -0.331 0.000 2.557 110 F HA 0.762 5.309 4.527 0.032 0.000 0.316 110 F C -2.163 173.342 175.800 -0.492 0.000 1.141 110 F CA -0.676 57.178 58.000 -0.242 0.000 0.922 110 F CB 0.886 39.762 39.000 -0.206 0.000 1.194 110 F HN 0.544 nan 8.300 nan 0.000 0.443 111 F N 6.640 126.312 119.950 -0.464 0.000 2.585 111 F HA 0.339 4.886 4.527 0.032 0.000 0.319 111 F C -1.573 174.028 175.800 -0.332 0.000 1.165 111 F CA -0.958 56.881 58.000 -0.269 0.000 0.949 111 F CB 1.579 40.369 39.000 -0.349 0.000 1.218 111 F HN 0.401 nan 8.300 nan 0.000 0.453 112 Y N 3.357 123.670 120.300 0.022 0.000 2.331 112 Y HA 0.713 5.282 4.550 0.032 0.000 0.334 112 Y C -0.661 175.258 175.900 0.032 0.000 0.960 112 Y CA -0.689 57.436 58.100 0.041 0.000 1.130 112 Y CB 1.526 40.118 38.460 0.220 0.000 1.164 112 Y HN 0.611 nan 8.280 nan 0.000 0.458 113 S N 6.043 121.254 115.700 -0.815 0.000 2.607 113 S HA 0.956 5.445 4.470 0.032 0.000 0.273 113 S C -1.380 172.748 174.600 -0.787 0.000 1.148 113 S CA -1.155 56.543 58.200 -0.837 0.000 0.833 113 S CB 2.740 65.522 63.200 -0.697 0.000 1.130 113 S HN 1.034 nan 8.310 nan 0.000 0.470 114 R N 0.042 120.046 120.500 -0.828 0.000 2.739 114 R HA 0.487 4.847 4.340 0.032 0.000 0.266 114 R C -1.585 174.457 176.300 -0.430 0.000 1.044 114 R CA -1.049 54.769 56.100 -0.470 0.000 0.885 114 R CB 0.971 31.007 30.300 -0.440 0.000 1.260 114 R HN 0.737 nan 8.270 nan 0.000 0.477 115 K N 1.318 121.674 120.400 -0.073 0.000 2.120 115 K HA 0.114 4.454 4.320 0.032 0.000 0.245 115 K C -0.377 176.113 176.600 -0.184 0.000 1.024 115 K CA -0.236 56.077 56.287 0.044 0.000 0.906 115 K CB 0.490 33.133 32.500 0.240 0.000 1.051 115 K HN 0.786 nan 8.250 nan 0.000 0.491 116 N N 0.208 118.837 118.700 -0.120 0.000 2.479 116 N HA 0.019 4.778 4.740 0.032 0.000 0.257 116 N C -0.800 174.678 175.510 -0.053 0.000 1.232 116 N CA -0.207 52.803 53.050 -0.066 0.000 0.920 116 N CB 0.307 38.811 38.487 0.029 0.000 1.105 116 N HN 0.233 nan 8.380 nan 0.000 0.444 117 F N 0.556 120.550 119.950 0.073 0.000 2.410 117 F HA 0.178 4.724 4.527 0.032 0.000 0.334 117 F C 1.865 177.660 175.800 -0.008 0.000 1.134 117 F CA -0.879 57.120 58.000 -0.002 0.000 1.227 117 F CB 0.817 39.810 39.000 -0.012 0.000 1.194 117 F HN 0.446 nan 8.300 nan 0.000 0.571 118 M N 0.635 120.340 119.600 0.174 0.000 2.160 118 M HA -0.032 4.467 4.480 0.032 0.000 0.264 118 M C 0.422 176.727 176.300 0.010 0.000 1.073 118 M CA 1.570 56.910 55.300 0.067 0.000 1.142 118 M CB -0.035 32.572 32.600 0.011 0.000 1.358 118 M HN 0.248 nan 8.290 nan 0.000 0.422 119 K N 0.078 120.425 120.400 -0.087 0.000 2.762 119 K HA 0.291 4.631 4.320 0.032 0.000 0.180 119 K C -2.202 174.332 176.600 -0.110 0.000 1.067 119 K CA -1.506 54.672 56.287 -0.181 0.000 0.973 119 K CB 0.764 32.921 32.500 -0.572 0.000 1.290 119 K HN -0.105 nan 8.250 nan 0.000 0.604 120 P HA -0.211 nan 4.420 nan 0.000 0.216 120 P C 1.384 178.728 177.300 0.072 0.000 1.150 120 P CA 1.321 64.495 63.100 0.123 0.000 0.843 120 P CB 0.307 32.144 31.700 0.228 0.000 0.787 121 S N -1.834 113.932 115.700 0.109 0.000 2.442 121 S HA -0.233 4.256 4.470 0.032 0.000 0.236 121 S C 1.808 176.481 174.600 0.121 0.000 1.007 121 S CA 1.073 59.345 58.200 0.120 0.000 0.965 121 S CB -1.575 61.704 63.200 0.132 0.000 0.773 121 S HN 0.367 nan 8.310 nan 0.000 0.504 122 H N 0.603 119.617 119.070 -0.094 0.000 2.470 122 H HA 0.156 4.731 4.556 0.030 0.000 0.289 122 H C 0.671 175.911 175.328 -0.146 0.000 1.033 122 H CA 0.469 56.443 56.048 -0.123 0.000 1.331 122 H CB 0.073 29.738 29.762 -0.162 0.000 1.414 122 H HN 0.442 nan 8.280 nan 0.000 0.545 123 Q N 0.935 120.695 119.800 -0.067 0.000 2.474 123 Q HA 0.138 4.497 4.340 0.032 0.000 0.256 123 Q C 0.614 176.599 176.000 -0.025 0.000 1.048 123 Q CA 0.135 55.863 55.803 -0.125 0.000 0.922 123 Q CB 0.904 29.520 28.738 -0.202 0.000 1.288 123 Q HN 0.350 nan 8.270 nan 0.000 0.484 124 G N -0.070 108.730 108.800 -0.001 0.000 2.552 124 G HA2 0.326 4.306 3.960 0.032 0.000 0.324 124 G HA3 0.326 4.306 3.960 0.032 0.000 0.324 124 G C -1.325 173.610 174.900 0.058 0.000 1.217 124 G CA -0.599 44.525 45.100 0.039 0.000 0.989 124 G HN 0.543 nan 8.290 nan 0.000 0.490 125 Y N 1.453 121.722 120.300 -0.051 0.000 2.597 125 Y HA 0.313 4.882 4.550 0.032 0.000 0.336 125 Y C -1.383 174.390 175.900 -0.212 0.000 1.216 125 Y CA -1.219 56.814 58.100 -0.112 0.000 1.463 125 Y CB 1.466 39.878 38.460 -0.080 0.000 1.303 125 Y HN 0.268 nan 8.280 nan 0.000 0.576 126 P HA 0.092 nan 4.420 nan 0.000 0.248 126 P C -0.603 176.160 177.300 -0.894 0.000 1.708 126 P CA 0.486 62.667 63.100 -1.531 0.000 1.062 126 P CB 0.092 30.615 31.700 -1.963 0.000 1.562 127 H N -0.548 118.358 119.070 -0.273 0.000 2.487 127 H HA 0.285 4.861 4.556 0.033 0.000 0.290 127 H C 1.385 176.751 175.328 0.063 0.000 1.081 127 H CA -0.221 55.798 56.048 -0.048 0.000 1.116 127 H CB 0.345 30.133 29.762 0.043 0.000 1.560 127 H HN 0.029 nan 8.280 nan 0.000 0.548 128 R N 1.389 121.933 120.500 0.075 0.000 2.120 128 R HA -0.109 4.250 4.340 0.032 0.000 0.234 128 R C -0.025 176.359 176.300 0.140 0.000 1.123 128 R CA 1.137 57.297 56.100 0.101 0.000 0.975 128 R CB 0.161 30.504 30.300 0.071 0.000 0.866 128 R HN 0.580 nan 8.270 nan 0.000 0.446 129 N N -4.597 114.169 118.700 0.111 0.000 3.185 129 N HA 0.012 4.771 4.740 0.032 0.000 0.238 129 N C -0.399 175.138 175.510 0.045 0.000 1.451 129 N CA -0.704 52.400 53.050 0.089 0.000 0.888 129 N CB -0.218 38.299 38.487 0.051 0.000 1.413 129 N HN -0.225 nan 8.380 nan 0.000 0.511 130 F N 0.261 120.046 119.950 -0.275 0.000 2.269 130 F HA -0.003 4.543 4.527 0.032 0.000 0.301 130 F C 2.263 177.943 175.800 -0.199 0.000 1.082 130 F CA 1.505 59.285 58.000 -0.366 0.000 1.360 130 F CB -0.128 38.336 39.000 -0.892 0.000 1.041 130 F HN 0.754 nan 8.300 nan 0.000 0.512 131 Q N 0.739 120.422 119.800 -0.195 0.000 2.079 131 Q HA -0.207 4.152 4.340 0.032 0.000 0.200 131 Q C 2.244 178.124 176.000 -0.199 0.000 0.974 131 Q CA 2.109 57.783 55.803 -0.216 0.000 0.840 131 Q CB -0.494 28.186 28.738 -0.098 0.000 0.898 131 Q HN 0.588 nan 8.270 nan 0.000 0.430 132 E N -0.244 119.873 120.200 -0.138 0.000 2.077 132 E HA -0.221 4.149 4.350 0.032 0.000 0.193 132 E C 1.669 178.132 176.600 -0.228 0.000 0.989 132 E CA 1.319 57.641 56.400 -0.130 0.000 0.800 132 E CB 0.021 29.662 29.700 -0.097 0.000 0.746 132 E HN 0.515 nan 8.360 nan 0.000 0.452 133 E N 0.269 120.303 120.200 -0.277 0.000 2.072 133 E HA -0.172 4.197 4.350 0.032 0.000 0.191 133 E C 2.177 178.544 176.600 -0.388 0.000 0.985 133 E CA 1.173 57.359 56.400 -0.357 0.000 0.801 133 E CB -0.069 29.524 29.700 -0.177 0.000 0.750 133 E HN 0.353 nan 8.360 nan 0.000 0.452 134 I N 1.360 121.649 120.570 -0.469 0.000 2.163 134 I HA -0.298 3.891 4.170 0.032 0.000 0.243 134 I C 2.227 178.221 176.117 -0.204 0.000 1.085 134 I CA 1.386 62.470 61.300 -0.360 0.000 1.347 134 I CB -0.306 37.445 38.000 -0.415 0.000 1.044 134 I HN 0.119 nan 8.210 nan 0.000 0.408 135 E N 0.368 120.464 120.200 -0.174 0.000 2.085 135 E HA -0.265 4.104 4.350 0.032 0.000 0.194 135 E C 2.105 178.641 176.600 -0.108 0.000 0.994 135 E CA 1.504 57.839 56.400 -0.108 0.000 0.801 135 E CB -0.259 29.399 29.700 -0.069 0.000 0.743 135 E HN 0.430 nan 8.360 nan 0.000 0.453 136 F N 1.324 121.102 119.950 -0.287 0.000 2.134 136 F HA -0.182 4.365 4.527 0.034 0.000 0.299 136 F C 1.936 177.521 175.800 -0.358 0.000 1.097 136 F CA 1.296 59.109 58.000 -0.312 0.000 1.264 136 F CB 0.007 38.743 39.000 -0.440 0.000 1.001 136 F HN -0.087 nan 8.300 nan 0.000 0.479 137 L N 0.005 121.086 121.223 -0.238 0.000 2.109 137 L HA -0.209 4.151 4.340 0.032 0.000 0.207 137 L C 2.052 178.747 176.870 -0.293 0.000 1.086 137 L CA 0.898 55.476 54.840 -0.437 0.000 0.760 137 L CB -0.796 40.634 42.059 -1.048 0.000 0.910 137 L HN 0.121 nan 8.230 nan 0.000 0.437 138 N N 0.386 118.992 118.700 -0.157 0.000 2.289 138 N HA -0.132 4.627 4.740 0.032 0.000 0.184 138 N C 1.804 177.217 175.510 -0.161 0.000 1.016 138 N CA 1.336 54.354 53.050 -0.053 0.000 0.872 138 N CB -0.168 38.300 38.487 -0.033 0.000 0.973 138 N HN 0.311 nan 8.380 nan 0.000 0.433 139 A N 0.321 122.979 122.820 -0.270 0.000 2.014 139 A HA 0.034 4.374 4.320 0.032 0.000 0.218 139 A C 2.174 179.523 177.584 -0.392 0.000 1.163 139 A CA 0.687 52.536 52.037 -0.313 0.000 0.652 139 A CB -0.260 18.511 19.000 -0.382 0.000 0.808 139 A HN 0.207 nan 8.150 nan 0.000 0.449 140 I N -2.407 117.833 120.570 -0.551 0.000 2.628 140 I HA 0.098 4.287 4.170 0.032 0.000 0.255 140 I C -0.039 175.610 176.117 -0.779 0.000 1.119 140 I CA 0.406 61.238 61.300 -0.780 0.000 1.448 140 I CB 0.064 37.358 38.000 -1.178 0.000 1.133 140 I HN 0.174 nan 8.210 nan 0.000 0.438 141 F N 1.280 121.106 119.950 -0.207 0.000 2.508 141 F HA 0.367 4.913 4.527 0.032 0.000 0.325 141 F C -1.701 174.019 175.800 -0.133 0.000 1.090 141 F CA -1.873 56.022 58.000 -0.176 0.000 0.945 141 F CB 1.184 40.057 39.000 -0.211 0.000 1.156 141 F HN -0.243 nan 8.300 nan 0.000 0.463 142 P HA -0.011 nan 4.420 nan 0.000 0.245 142 P C -0.013 177.252 177.300 -0.058 0.000 1.199 142 P CA 0.670 63.760 63.100 -0.017 0.000 0.807 142 P CB 0.323 32.005 31.700 -0.032 0.000 1.002 143 N N 0.175 118.810 118.700 -0.109 0.000 2.380 143 N HA 0.107 4.866 4.740 0.032 0.000 0.255 143 N C 0.583 175.933 175.510 -0.266 0.000 1.158 143 N CA -0.331 52.592 53.050 -0.211 0.000 0.878 143 N CB -0.327 37.958 38.487 -0.338 0.000 1.138 143 N HN -0.146 nan 8.380 nan 0.000 0.509 144 G N -0.147 108.538 108.800 -0.192 0.000 2.569 144 G HA2 0.519 4.498 3.960 0.032 0.000 0.249 144 G HA3 0.519 4.498 3.960 0.032 0.000 0.249 144 G C -0.796 173.788 174.900 -0.528 0.000 1.216 144 G CA -0.246 44.592 45.100 -0.437 0.000 0.845 144 G HN 0.480 nan 8.290 nan 0.000 0.568 145 A N 0.029 122.387 122.820 -0.771 0.000 2.476 145 A HA 0.750 5.089 4.320 0.032 0.000 0.280 145 A C -0.092 177.117 177.584 -0.625 0.000 1.081 145 A CA 0.085 51.808 52.037 -0.523 0.000 0.753 145 A CB 1.055 19.954 19.000 -0.168 0.000 1.248 145 A HN 1.836 nan 8.150 nan 0.000 0.424 146 A N 2.003 124.464 122.820 -0.598 0.000 2.312 146 A HA 0.894 5.233 4.320 0.032 0.000 0.326 146 A C -1.006 176.337 177.584 -0.401 0.000 1.172 146 A CA -0.253 51.636 52.037 -0.247 0.000 0.821 146 A CB 0.435 19.371 19.000 -0.107 0.000 1.166 146 A HN 0.891 nan 8.150 nan 0.000 0.493 147 Y N -0.652 119.818 120.300 0.284 0.000 2.615 147 Y HA 0.616 5.185 4.550 0.032 0.000 0.341 147 Y C -0.144 175.872 175.900 0.193 0.000 1.089 147 Y CA -0.839 57.394 58.100 0.221 0.000 1.049 147 Y CB 2.066 40.644 38.460 0.196 0.000 1.296 147 Y HN 0.805 nan 8.280 nan 0.000 0.470 148 C N 4.021 123.502 119.300 0.301 0.000 2.446 148 C HA 0.760 5.239 4.460 0.032 0.000 0.329 148 C C -1.396 173.581 174.990 -0.022 0.000 1.166 148 C CA -0.762 58.297 59.018 0.069 0.000 1.341 148 C CB -0.454 27.376 27.740 0.150 0.000 1.970 148 C HN 0.671 nan 8.230 nan 0.000 0.452 149 M N 4.815 124.298 119.600 -0.195 0.000 2.472 149 M HA 0.667 5.166 4.480 0.032 0.000 0.331 149 M C 0.766 176.619 176.300 -0.745 0.000 1.170 149 M CA 0.551 55.609 55.300 -0.403 0.000 1.009 149 M CB 0.631 32.954 32.600 -0.461 0.000 1.672 149 M HN 1.287 nan 8.290 nan 0.000 0.453 150 G N 2.859 111.321 108.800 -0.564 0.000 2.681 150 G HA2 -0.184 3.795 3.960 0.032 0.000 0.220 150 G HA3 -0.184 3.795 3.960 0.032 0.000 0.220 150 G C -0.764 174.077 174.900 -0.099 0.000 1.353 150 G CA -0.885 44.074 45.100 -0.235 0.000 0.872 150 G HN 0.747 nan 8.290 nan 0.000 0.557 151 R N 0.020 120.512 120.500 -0.013 0.000 2.267 151 R HA 0.410 4.770 4.340 0.032 0.000 0.319 151 R C 1.832 178.124 176.300 -0.014 0.000 1.067 151 R CA -0.116 55.984 56.100 0.000 0.000 0.936 151 R CB 0.511 30.828 30.300 0.028 0.000 1.006 151 R HN 0.551 nan 8.270 nan 0.000 0.452 152 M N 2.134 121.738 119.600 0.006 0.000 2.229 152 M HA -0.173 4.326 4.480 0.032 0.000 0.264 152 M C 1.266 177.604 176.300 0.063 0.000 1.063 152 M CA 1.850 57.175 55.300 0.042 0.000 1.114 152 M CB -0.340 32.309 32.600 0.082 0.000 1.387 152 M HN 0.660 nan 8.290 nan 0.000 0.420 153 N N 0.001 118.733 118.700 0.053 0.000 2.515 153 N HA -0.014 4.746 4.740 0.032 0.000 0.191 153 N C 0.405 175.949 175.510 0.058 0.000 1.182 153 N CA 0.357 53.442 53.050 0.058 0.000 0.879 153 N CB 0.160 38.677 38.487 0.050 0.000 0.984 153 N HN 0.297 nan 8.380 nan 0.000 0.453 154 S N -0.775 114.957 115.700 0.053 0.000 3.930 154 S HA 0.114 4.603 4.470 0.032 0.000 0.291 154 S C -1.637 172.997 174.600 0.057 0.000 1.078 154 S CA -0.919 57.317 58.200 0.061 0.000 1.259 154 S CB 0.069 63.304 63.200 0.059 0.000 1.724 154 S HN -0.032 nan 8.310 nan 0.000 0.513 155 D N 1.849 122.294 120.400 0.075 0.000 2.389 155 D HA 0.491 5.151 4.640 0.032 0.000 0.263 155 D C 0.251 176.608 176.300 0.095 0.000 1.255 155 D CA 0.537 54.598 54.000 0.102 0.000 0.914 155 D CB -0.079 40.799 40.800 0.129 0.000 1.116 155 D HN 0.842 nan 8.370 nan 0.000 0.502 156 C N 1.581 120.884 119.300 0.006 0.000 3.291 156 C HA 0.801 5.280 4.460 0.032 0.000 0.316 156 C C -1.606 173.254 174.990 -0.218 0.000 1.391 156 C CA -1.339 57.577 59.018 -0.170 0.000 1.394 156 C CB 0.489 28.023 27.740 -0.343 0.000 1.744 156 C HN 0.741 nan 8.230 nan 0.000 0.461 157 W N 1.146 122.054 121.300 -0.655 0.000 2.781 157 W HA 0.689 5.367 4.660 0.031 0.000 0.333 157 W C -1.782 174.341 176.519 -0.661 0.000 1.047 157 W CA -0.607 56.427 57.345 -0.518 0.000 1.236 157 W CB 1.159 30.523 29.460 -0.159 0.000 1.394 157 W HN 0.788 nan 8.180 nan 0.000 0.466 158 Y N 6.274 126.075 120.300 -0.831 0.000 2.334 158 Y HA 0.636 5.204 4.550 0.031 0.000 0.328 158 Y C -0.224 174.908 175.900 -1.279 0.000 1.130 158 Y CA -1.057 56.352 58.100 -1.152 0.000 1.163 158 Y CB 1.515 38.913 38.460 -1.769 0.000 1.207 158 Y HN 0.300 nan 8.280 nan 0.000 0.471 159 L N 3.878 124.775 121.223 -0.544 0.000 2.455 159 L HA 0.519 4.879 4.340 0.032 0.000 0.264 159 L C -2.185 174.888 176.870 0.339 0.000 0.968 159 L CA -0.955 53.712 54.840 -0.288 0.000 0.827 159 L CB 1.660 43.456 42.059 -0.439 0.000 1.317 159 L HN 0.581 nan 8.230 nan 0.000 0.407 160 Y N 3.303 123.788 120.300 0.308 0.000 2.361 160 Y HA 0.801 5.370 4.550 0.032 0.000 0.337 160 Y C -0.811 175.266 175.900 0.296 0.000 0.965 160 Y CA -0.188 58.129 58.100 0.361 0.000 1.091 160 Y CB 1.907 40.631 38.460 0.441 0.000 1.182 160 Y HN 0.781 nan 8.280 nan 0.000 0.450 161 T N 5.481 120.034 114.554 -0.003 0.000 2.864 161 T HA 0.581 4.951 4.350 0.032 0.000 0.289 161 T C -1.089 173.495 174.700 -0.194 0.000 1.082 161 T CA -0.952 61.153 62.100 0.008 0.000 1.009 161 T CB 1.547 70.370 68.868 -0.075 0.000 1.234 161 T HN 0.506 nan 8.240 nan 0.000 0.526 162 L N 1.308 122.424 121.223 -0.179 0.000 2.317 162 L HA 0.545 4.904 4.340 0.032 0.000 0.281 162 L C -0.713 175.997 176.870 -0.266 0.000 1.024 162 L CA -0.812 53.801 54.840 -0.378 0.000 0.810 162 L CB 1.455 43.152 42.059 -0.604 0.000 1.240 162 L HN 0.642 nan 8.230 nan 0.000 0.427 163 D N 2.231 122.435 120.400 -0.328 0.000 2.473 163 D HA 0.369 5.028 4.640 0.032 0.000 0.226 163 D C -0.507 175.665 176.300 -0.213 0.000 1.089 163 D CA -0.150 53.772 54.000 -0.130 0.000 0.883 163 D CB 0.481 41.241 40.800 -0.066 0.000 1.029 163 D HN 0.034 nan 8.370 nan 0.000 0.517 174 D N 1.462 121.924 120.400 0.104 0.000 2.661 174 D HA 0.679 5.338 4.640 0.032 0.000 0.228 174 D C -1.476 174.976 176.300 0.253 0.000 1.210 174 D CA -0.171 53.939 54.000 0.183 0.000 0.826 174 D CB 1.600 42.559 40.800 0.265 0.000 1.542 174 D HN 0.237 nan 8.370 nan 0.000 0.447 175 Q N 0.600 120.521 119.800 0.201 0.000 2.578 175 Q HA 0.584 4.944 4.340 0.032 0.000 0.284 175 Q C -1.685 174.338 176.000 0.038 0.000 0.960 175 Q CA -0.764 55.140 55.803 0.169 0.000 0.809 175 Q CB 1.351 30.185 28.738 0.160 0.000 1.462 175 Q HN 0.379 nan 8.270 nan 0.000 0.392 176 T N 1.511 116.058 114.554 -0.013 0.000 3.172 176 T HA 0.487 4.856 4.350 0.032 0.000 0.320 176 T C -1.462 173.171 174.700 -0.112 0.000 1.085 176 T CA -0.564 61.485 62.100 -0.086 0.000 1.052 176 T CB 1.258 70.053 68.868 -0.121 0.000 1.107 176 T HN 0.564 nan 8.240 nan 0.000 0.458 177 L N 2.574 123.686 121.223 -0.184 0.000 2.341 177 L HA 0.721 5.080 4.340 0.032 0.000 0.278 177 L C -0.638 176.193 176.870 -0.065 0.000 1.005 177 L CA -0.135 54.587 54.840 -0.197 0.000 0.818 177 L CB 1.376 43.275 42.059 -0.267 0.000 1.259 177 L HN 0.624 nan 8.230 nan 0.000 0.418 178 E N 5.504 125.686 120.200 -0.031 0.000 2.210 178 E HA 0.521 4.890 4.350 0.032 0.000 0.266 178 E C -1.330 175.301 176.600 0.052 0.000 0.883 178 E CA -0.512 55.914 56.400 0.044 0.000 0.761 178 E CB 2.294 32.039 29.700 0.076 0.000 1.156 178 E HN 0.571 nan 8.360 nan 0.000 0.412 179 I N 4.692 125.339 120.570 0.129 0.000 2.448 179 I HA 0.265 4.454 4.170 0.032 0.000 0.281 179 I C -0.751 175.378 176.117 0.019 0.000 1.027 179 I CA -0.488 60.846 61.300 0.057 0.000 1.111 179 I CB 0.941 38.925 38.000 -0.028 0.000 1.236 179 I HN 0.281 nan 8.210 nan 0.000 0.452 180 L N 6.906 128.161 121.223 0.053 0.000 2.276 180 L HA 0.586 4.946 4.340 0.032 0.000 0.286 180 L C -0.354 176.508 176.870 -0.013 0.000 1.024 180 L CA -0.313 54.526 54.840 -0.002 0.000 0.826 180 L CB 0.980 43.174 42.059 0.224 0.000 1.211 180 L HN 0.546 nan 8.230 nan 0.000 0.422 181 M N 2.111 121.552 119.600 -0.265 0.000 2.508 181 M HA 0.577 5.076 4.480 0.032 0.000 0.327 181 M C -0.384 175.857 176.300 -0.097 0.000 1.160 181 M CA -0.167 55.066 55.300 -0.112 0.000 0.980 181 M CB 2.342 34.825 32.600 -0.196 0.000 1.693 181 M HN 0.480 nan 8.290 nan 0.000 0.452 182 S N 0.044 115.817 115.700 0.122 0.000 2.661 182 S HA 0.409 4.898 4.470 0.032 0.000 0.285 182 S C -0.915 173.795 174.600 0.183 0.000 1.138 182 S CA -1.014 57.304 58.200 0.195 0.000 0.855 182 S CB 1.722 65.082 63.200 0.267 0.000 1.136 182 S HN 0.789 nan 8.310 nan 0.000 0.484 183 E N 0.387 120.691 120.200 0.173 0.000 2.252 183 E HA -0.208 4.162 4.350 0.032 0.000 0.218 183 E C -1.053 175.630 176.600 0.139 0.000 1.253 183 E CA 0.088 56.575 56.400 0.145 0.000 0.705 183 E CB -1.526 28.260 29.700 0.142 0.000 1.172 183 E HN 0.290 nan 8.360 nan 0.000 0.369 184 L N 0.600 121.903 121.223 0.133 0.000 2.439 184 L HA 0.154 4.513 4.340 0.032 0.000 0.261 184 L C 1.170 178.114 176.870 0.123 0.000 1.153 184 L CA -0.002 54.921 54.840 0.139 0.000 0.808 184 L CB 0.350 42.499 42.059 0.149 0.000 1.126 184 L HN 0.113 nan 8.230 nan 0.000 0.460 185 D N 2.099 122.572 120.400 0.122 0.000 2.531 185 D HA -0.041 4.618 4.640 0.032 0.000 0.239 185 D C -1.765 174.591 176.300 0.093 0.000 1.144 185 D CA -0.875 53.178 54.000 0.090 0.000 0.869 185 D CB 1.440 42.287 40.800 0.078 0.000 1.160 185 D HN 0.271 nan 8.370 nan 0.000 0.484 186 P HA -0.143 nan 4.420 nan 0.000 0.215 186 P C 0.959 178.281 177.300 0.037 0.000 1.153 186 P CA 1.597 64.725 63.100 0.047 0.000 0.853 186 P CB 0.149 31.856 31.700 0.012 0.000 0.788 187 A N -0.778 122.054 122.820 0.020 0.000 1.898 187 A HA -0.139 4.200 4.320 0.032 0.000 0.216 187 A C 2.350 179.942 177.584 0.013 0.000 1.181 187 A CA 1.634 53.669 52.037 -0.004 0.000 0.620 187 A CB -1.649 17.341 19.000 -0.017 0.000 0.819 187 A HN 0.023 nan 8.150 nan 0.000 0.442 188 V N -0.063 119.887 119.914 0.059 0.000 2.343 188 V HA -0.266 3.873 4.120 0.032 0.000 0.247 188 V C 2.615 178.850 176.094 0.234 0.000 1.051 188 V CA 1.985 64.351 62.300 0.110 0.000 1.036 188 V CB -0.591 31.329 31.823 0.162 0.000 0.654 188 V HN 0.499 nan 8.190 nan 0.000 0.451 189 M N -0.513 119.253 119.600 0.276 0.000 2.374 189 M HA -0.125 4.375 4.480 0.032 0.000 0.264 189 M C 1.888 178.415 176.300 0.379 0.000 1.067 189 M CA 1.378 56.925 55.300 0.412 0.000 1.103 189 M CB -1.413 31.372 32.600 0.310 0.000 1.402 189 M HN 0.422 nan 8.290 nan 0.000 0.444 190 D N 0.203 120.694 120.400 0.151 0.000 2.218 190 D HA -0.167 4.492 4.640 0.032 0.000 0.204 190 D C 1.857 178.177 176.300 0.034 0.000 0.976 190 D CA 1.028 55.055 54.000 0.045 0.000 0.853 190 D CB 0.175 40.928 40.800 -0.079 0.000 0.939 190 D HN 0.442 nan 8.370 nan 0.000 0.481 191 Q N -1.076 118.621 119.800 -0.173 0.000 2.291 191 Q HA -0.091 4.268 4.340 0.032 0.000 0.206 191 Q C 0.636 176.290 176.000 -0.576 0.000 0.976 191 Q CA 0.693 56.204 55.803 -0.485 0.000 0.875 191 Q CB -0.033 28.175 28.738 -0.882 0.000 0.927 191 Q HN 0.436 nan 8.270 nan 0.000 0.450 192 F N -0.896 119.162 119.950 0.180 0.000 2.713 192 F HA 0.200 4.743 4.527 0.027 0.000 0.294 192 F C -0.411 175.484 175.800 0.158 0.000 1.152 192 F CA -0.472 57.627 58.000 0.166 0.000 1.385 192 F CB 0.293 39.371 39.000 0.131 0.000 0.981 192 F HN -0.082 nan 8.300 nan 0.000 0.514 193 Y N 0.545 120.927 120.300 0.136 0.000 2.341 193 Y HA 0.417 4.980 4.550 0.022 0.000 0.338 193 Y C 0.407 176.358 175.900 0.085 0.000 0.965 193 Y CA -1.579 56.593 58.100 0.120 0.000 1.108 193 Y CB 1.076 39.580 38.460 0.074 0.000 1.180 193 Y HN -0.056 nan 8.280 nan 0.000 0.458 194 M N 4.914 124.638 119.600 0.206 0.000 2.260 194 M HA 0.073 4.572 4.480 0.032 0.000 0.348 194 M C -0.518 175.855 176.300 0.122 0.000 1.342 194 M CA 1.125 56.510 55.300 0.143 0.000 1.040 194 M CB 0.140 32.809 32.600 0.114 0.000 1.810 194 M HN 0.544 nan 8.290 nan 0.000 0.453 195 K N 1.685 122.133 120.400 0.081 0.000 2.385 195 K HA 0.357 4.697 4.320 0.032 0.000 0.248 195 K C -1.344 175.278 176.600 0.037 0.000 0.955 195 K CA -1.150 55.170 56.287 0.054 0.000 0.816 195 K CB 1.536 34.055 32.500 0.032 0.000 1.250 195 K HN 0.451 nan 8.250 nan 0.000 0.434 196 D N 0.707 121.124 120.400 0.028 0.000 2.493 196 D HA 0.099 4.758 4.640 0.032 0.000 0.240 196 D C 1.290 177.599 176.300 0.014 0.000 1.142 196 D CA 1.824 55.836 54.000 0.021 0.000 0.872 196 D CB 0.738 41.547 40.800 0.017 0.000 1.173 196 D HN 0.792 nan 8.370 nan 0.000 0.467 197 G N 1.380 110.188 108.800 0.013 0.000 2.304 197 G HA2 -0.290 3.690 3.960 0.032 0.000 0.252 197 G HA3 -0.290 3.690 3.960 0.032 0.000 0.252 197 G C 0.382 175.288 174.900 0.009 0.000 1.014 197 G CA 0.367 45.473 45.100 0.009 0.000 0.619 197 G HN 0.541 nan 8.290 nan 0.000 0.525 198 V N 2.841 122.762 119.914 0.012 0.000 2.432 198 V HA 0.592 4.732 4.120 0.032 0.000 0.271 198 V C 0.996 177.106 176.094 0.025 0.000 1.046 198 V CA 0.246 62.553 62.300 0.012 0.000 0.945 198 V CB 0.880 32.706 31.823 0.005 0.000 0.992 198 V HN 0.782 nan 8.190 nan 0.000 0.471 199 T N 1.986 116.556 114.554 0.027 0.000 2.923 199 T HA 0.657 5.027 4.350 0.032 0.000 0.281 199 T C 1.319 176.059 174.700 0.067 0.000 0.995 199 T CA -0.049 62.073 62.100 0.037 0.000 0.985 199 T CB 1.848 70.730 68.868 0.024 0.000 1.114 199 T HN 0.667 nan 8.240 nan 0.000 0.548 200 A N 0.841 123.706 122.820 0.075 0.000 1.908 200 A HA -0.090 4.249 4.320 0.032 0.000 0.218 200 A C 2.302 179.983 177.584 0.160 0.000 1.181 200 A CA 1.696 53.817 52.037 0.141 0.000 0.627 200 A CB -0.949 18.078 19.000 0.045 0.000 0.818 200 A HN 0.919 nan 8.150 nan 0.000 0.445 201 K N -0.474 119.978 120.400 0.086 0.000 2.057 201 K HA -0.143 4.196 4.320 0.032 0.000 0.207 201 K C 1.597 178.242 176.600 0.075 0.000 1.049 201 K CA 1.403 57.737 56.287 0.078 0.000 0.931 201 K CB -0.296 32.230 32.500 0.043 0.000 0.714 201 K HN 0.412 nan 8.250 nan 0.000 0.440 202 D N 0.694 121.126 120.400 0.053 0.000 2.104 202 D HA -0.145 4.515 4.640 0.032 0.000 0.194 202 D C 2.043 178.355 176.300 0.020 0.000 0.994 202 D CA 1.067 55.084 54.000 0.029 0.000 0.830 202 D CB -0.400 40.408 40.800 0.013 0.000 0.959 202 D HN -0.070 nan 8.370 nan 0.000 0.452 203 V N 1.048 120.982 119.914 0.033 0.000 2.295 203 V HA -0.246 3.894 4.120 0.032 0.000 0.246 203 V C 2.540 178.642 176.094 0.014 0.000 1.049 203 V CA 1.985 64.270 62.300 -0.026 0.000 1.024 203 V CB -0.889 30.935 31.823 0.002 0.000 0.648 203 V HN 0.227 nan 8.190 nan 0.000 0.447 204 T N -0.379 114.263 114.554 0.147 0.000 2.699 204 T HA -0.284 4.085 4.350 0.032 0.000 0.268 204 T C 2.037 176.804 174.700 0.112 0.000 1.036 204 T CA 2.168 64.383 62.100 0.192 0.000 1.147 204 T CB -0.246 68.770 68.868 0.247 0.000 0.862 204 T HN 0.463 nan 8.240 nan 0.000 0.446 205 R N 0.869 121.413 120.500 0.074 0.000 2.055 205 R HA -0.011 4.349 4.340 0.032 0.000 0.226 205 R C 2.266 178.566 176.300 0.001 0.000 1.135 205 R CA 1.347 57.474 56.100 0.044 0.000 0.959 205 R CB -0.084 30.238 30.300 0.037 0.000 0.854 205 R HN 0.430 nan 8.270 nan 0.000 0.431 206 E N 0.415 120.601 120.200 -0.024 0.000 2.204 206 E HA -0.128 4.241 4.350 0.032 0.000 0.195 206 E C 1.737 178.282 176.600 -0.090 0.000 0.990 206 E CA 1.469 57.834 56.400 -0.058 0.000 0.821 206 E CB 0.078 29.736 29.700 -0.070 0.000 0.750 206 E HN 0.467 nan 8.360 nan 0.000 0.477 207 S N -0.902 114.736 115.700 -0.103 0.000 2.527 207 S HA 0.130 4.620 4.470 0.032 0.000 0.222 207 S C 1.684 176.206 174.600 -0.130 0.000 0.985 207 S CA 0.417 58.537 58.200 -0.133 0.000 0.921 207 S CB 0.472 63.610 63.200 -0.103 0.000 0.772 207 S HN 0.370 nan 8.310 nan 0.000 0.529 208 G N 1.258 110.012 108.800 -0.078 0.000 2.176 208 G HA2 -0.264 3.715 3.960 0.032 0.000 0.253 208 G HA3 -0.264 3.715 3.960 0.032 0.000 0.253 208 G C 0.637 175.513 174.900 -0.039 0.000 0.979 208 G CA 0.317 45.370 45.100 -0.078 0.000 0.641 208 G HN 0.530 nan 8.290 nan 0.000 0.530 209 I N 0.133 120.713 120.570 0.016 0.000 2.226 209 I HA -0.151 4.039 4.170 0.032 0.000 0.245 209 I C 2.809 179.128 176.117 0.337 0.000 1.100 209 I CA 1.819 63.225 61.300 0.178 0.000 1.374 209 I CB -0.305 37.850 38.000 0.258 0.000 1.057 209 I HN 0.314 nan 8.210 nan 0.000 0.413 210 R N 0.975 121.632 120.500 0.261 0.000 2.103 210 R HA -0.219 4.141 4.340 0.032 0.000 0.242 210 R C 1.294 177.752 176.300 0.262 0.000 1.142 210 R CA 2.033 58.314 56.100 0.301 0.000 0.960 210 R CB -0.175 30.230 30.300 0.175 0.000 0.858 210 R HN 0.331 nan 8.270 nan 0.000 0.439 211 D N 0.368 120.842 120.400 0.123 0.000 2.363 211 D HA -0.039 4.620 4.640 0.032 0.000 0.226 211 D C 1.700 177.976 176.300 -0.040 0.000 1.020 211 D CA 0.281 54.303 54.000 0.037 0.000 0.892 211 D CB 0.089 40.887 40.800 -0.003 0.000 0.900 211 D HN 0.310 nan 8.370 nan 0.000 0.531 212 L N -0.179 121.013 121.223 -0.051 0.000 2.017 212 L HA -0.037 4.322 4.340 0.032 0.000 0.208 212 L C 0.945 177.586 176.870 -0.381 0.000 1.073 212 L CA 1.067 55.776 54.840 -0.218 0.000 0.745 212 L CB 0.022 41.967 42.059 -0.191 0.000 0.894 212 L HN -0.035 nan 8.230 nan 0.000 0.432 213 I N -0.349 119.879 120.570 -0.569 0.000 2.583 213 I HA 0.255 4.445 4.170 0.032 0.000 0.276 213 I C -2.396 173.621 176.117 -0.166 0.000 1.089 213 I CA -1.772 59.195 61.300 -0.554 0.000 1.103 213 I CB 1.498 38.798 38.000 -1.166 0.000 1.209 213 I HN -0.188 nan 8.210 nan 0.000 0.484 214 P HA 0.092 nan 4.420 nan 0.000 0.269 214 P C 0.946 178.285 177.300 0.065 0.000 1.217 214 P CA 0.609 63.727 63.100 0.030 0.000 0.783 214 P CB 0.602 32.298 31.700 -0.007 0.000 0.898 215 G N 0.056 108.910 108.800 0.090 0.000 2.160 215 G HA2 -0.211 3.769 3.960 0.032 0.000 0.251 215 G HA3 -0.211 3.769 3.960 0.032 0.000 0.251 215 G C 0.126 175.111 174.900 0.142 0.000 1.008 215 G CA 0.078 45.234 45.100 0.092 0.000 0.724 215 G HN 0.554 nan 8.290 nan 0.000 0.514 216 S N -1.188 114.645 115.700 0.222 0.000 2.608 216 S HA 0.667 5.156 4.470 0.032 0.000 0.291 216 S C 0.374 175.084 174.600 0.185 0.000 1.146 216 S CA -0.646 57.727 58.200 0.289 0.000 1.043 216 S CB 2.501 66.072 63.200 0.617 0.000 1.037 216 S HN 0.558 nan 8.310 nan 0.000 0.520 217 V N 3.204 123.197 119.914 0.133 0.000 2.432 217 V HA 0.383 4.522 4.120 0.032 0.000 0.275 217 V C -0.213 175.885 176.094 0.007 0.000 1.043 217 V CA -0.218 62.121 62.300 0.065 0.000 0.925 217 V CB 0.483 32.338 31.823 0.053 0.000 0.985 217 V HN 0.688 nan 8.190 nan 0.000 0.466 218 I N 3.989 124.545 120.570 -0.022 0.000 2.433 218 I HA 0.426 4.615 4.170 0.032 0.000 0.292 218 I C -0.845 175.214 176.117 -0.097 0.000 1.001 218 I CA -0.423 60.813 61.300 -0.106 0.000 1.119 218 I CB 2.091 40.040 38.000 -0.086 0.000 1.289 218 I HN 0.517 nan 8.210 nan 0.000 0.438 219 D N 5.850 126.162 120.400 -0.146 0.000 2.446 219 D HA 0.592 5.251 4.640 0.032 0.000 0.251 219 D C -0.847 175.335 176.300 -0.196 0.000 1.137 219 D CA -0.116 53.800 54.000 -0.140 0.000 0.890 219 D CB 1.338 42.057 40.800 -0.135 0.000 1.071 219 D HN 0.597 nan 8.370 nan 0.000 0.528 220 A N 2.562 125.268 122.820 -0.190 0.000 2.337 220 A HA 0.841 5.181 4.320 0.032 0.000 0.331 220 A C -0.336 177.058 177.584 -0.316 0.000 1.137 220 A CA -0.517 51.332 52.037 -0.312 0.000 0.807 220 A CB 1.548 20.428 19.000 -0.199 0.000 1.250 220 A HN 0.392 nan 8.150 nan 0.000 0.468 221 T N 2.731 116.998 114.554 -0.479 0.000 2.971 221 T HA 0.463 4.833 4.350 0.032 0.000 0.304 221 T C -0.719 173.727 174.700 -0.423 0.000 1.038 221 T CA -0.467 61.369 62.100 -0.441 0.000 1.007 221 T CB 1.099 69.627 68.868 -0.566 0.000 1.055 221 T HN 0.559 nan 8.240 nan 0.000 0.451 222 M N 3.277 122.738 119.600 -0.233 0.000 2.180 222 M HA 0.499 4.999 4.480 0.032 0.000 0.350 222 M C -1.087 175.124 176.300 -0.149 0.000 1.125 222 M CA -0.579 54.728 55.300 0.011 0.000 1.031 222 M CB 0.589 33.266 32.600 0.128 0.000 1.623 222 M HN 0.514 nan 8.290 nan 0.000 0.451 223 F N 3.201 123.198 119.950 0.077 0.000 2.399 223 F HA 0.363 4.909 4.527 0.031 0.000 0.334 223 F C 0.861 176.687 175.800 0.043 0.000 1.097 223 F CA -0.794 57.233 58.000 0.045 0.000 1.076 223 F CB 0.928 39.950 39.000 0.037 0.000 1.162 223 F HN 0.516 nan 8.300 nan 0.000 0.495 224 N N 3.005 121.823 118.700 0.197 0.000 2.405 224 N HA 0.352 5.111 4.740 0.032 0.000 0.299 224 N C -1.896 173.686 175.510 0.120 0.000 1.075 224 N CA -1.730 51.399 53.050 0.132 0.000 0.884 224 N CB 0.992 39.535 38.487 0.093 0.000 1.194 224 N HN 0.346 nan 8.380 nan 0.000 0.491 225 P HA 0.039 nan 4.420 nan 0.000 0.223 225 P C 0.170 177.489 177.300 0.032 0.000 1.151 225 P CA 0.405 63.559 63.100 0.091 0.000 0.787 225 P CB 0.093 31.858 31.700 0.109 0.000 0.788 226 C N -3.349 115.928 119.300 -0.039 0.000 3.318 226 C HA 0.893 5.373 4.460 0.032 0.000 0.322 226 C C -0.237 174.776 174.990 0.039 0.000 1.398 226 C CA -0.016 58.903 59.018 -0.166 0.000 1.339 226 C CB 1.414 28.628 27.740 -0.876 0.000 1.668 226 C HN 0.598 nan 8.230 nan 0.000 0.462 227 G N -0.177 108.698 108.800 0.126 0.000 2.525 227 G HA2 0.450 4.430 3.960 0.032 0.000 0.685 227 G HA3 0.450 4.430 3.960 0.032 0.000 0.685 227 G C -1.646 173.593 174.900 0.565 0.000 1.285 227 G CA -0.080 45.171 45.100 0.251 0.000 0.849 227 G HN 2.460 nan 8.290 nan 0.000 0.653 228 Y N 0.365 120.869 120.300 0.339 0.000 2.480 228 Y HA 0.669 5.237 4.550 0.031 0.000 0.329 228 Y C -0.705 175.346 175.900 0.251 0.000 1.127 228 Y CA -0.434 57.867 58.100 0.336 0.000 1.037 228 Y CB 1.925 40.547 38.460 0.270 0.000 1.320 228 Y HN 0.999 nan 8.280 nan 0.000 0.446 229 S N 6.264 121.848 115.700 -0.193 0.000 2.547 229 S HA 0.782 5.271 4.470 0.032 0.000 0.281 229 S C -1.250 172.998 174.600 -0.587 0.000 1.118 229 S CA -0.704 57.362 58.200 -0.224 0.000 0.947 229 S CB 1.544 64.924 63.200 0.299 0.000 1.053 229 S HN 0.734 nan 8.310 nan 0.000 0.482 230 M N 1.517 120.814 119.600 -0.504 0.000 2.531 230 M HA 0.724 5.224 4.480 0.032 0.000 0.286 230 M C -1.782 174.337 176.300 -0.302 0.000 1.232 230 M CA -0.535 54.533 55.300 -0.386 0.000 0.877 230 M CB 1.377 33.814 32.600 -0.272 0.000 1.726 230 M HN 0.227 nan 8.290 nan 0.000 0.463 231 N N 0.667 119.208 118.700 -0.265 0.000 2.284 231 N HA 0.842 5.602 4.740 0.032 0.000 0.300 231 N C -1.260 174.045 175.510 -0.340 0.000 1.047 231 N CA -0.268 52.692 53.050 -0.151 0.000 0.821 231 N CB 2.348 40.758 38.487 -0.129 0.000 1.337 231 N HN 1.064 nan 8.380 nan 0.000 0.482 232 G N 0.665 109.141 108.800 -0.541 0.000 2.542 232 G HA2 0.762 4.742 3.960 0.032 0.000 0.311 232 G HA3 0.762 4.742 3.960 0.032 0.000 0.311 232 G C -0.842 173.978 174.900 -0.133 0.000 1.298 232 G CA -0.424 44.155 45.100 -0.868 0.000 0.973 232 G HN 0.358 nan 8.290 nan 0.000 0.487 233 M N 1.250 120.923 119.600 0.122 0.000 2.378 233 M HA 0.383 4.883 4.480 0.032 0.000 0.289 233 M C -0.663 175.779 176.300 0.237 0.000 1.136 233 M CA -0.659 54.788 55.300 0.245 0.000 0.917 233 M CB 3.275 35.999 32.600 0.206 0.000 1.669 233 M HN 0.302 nan 8.290 nan 0.000 0.461 234 K N 0.195 120.728 120.400 0.221 0.000 2.156 234 K HA 0.400 4.739 4.320 0.032 0.000 0.250 234 K C 0.871 177.542 176.600 0.119 0.000 0.955 234 K CA -0.369 56.013 56.287 0.158 0.000 0.855 234 K CB 1.740 34.316 32.500 0.127 0.000 1.101 234 K HN 0.797 nan 8.250 nan 0.000 0.434 235 S N 0.347 116.102 115.700 0.093 0.000 2.442 235 S HA -0.162 4.328 4.470 0.032 0.000 0.236 235 S C 1.043 175.686 174.600 0.071 0.000 1.007 235 S CA 1.577 59.823 58.200 0.077 0.000 0.965 235 S CB -0.328 62.908 63.200 0.061 0.000 0.773 235 S HN 0.761 nan 8.310 nan 0.000 0.504 236 D N 0.328 120.768 120.400 0.066 0.000 2.319 236 D HA 0.290 4.949 4.640 0.032 0.000 0.230 236 D C 1.305 177.645 176.300 0.066 0.000 1.094 236 D CA 0.481 54.515 54.000 0.057 0.000 0.856 236 D CB -0.577 40.248 40.800 0.042 0.000 0.915 236 D HN 0.601 nan 8.370 nan 0.000 0.517 237 G N -0.688 108.163 108.800 0.086 0.000 2.176 237 G HA2 -0.237 3.742 3.960 0.032 0.000 0.232 237 G HA3 -0.237 3.742 3.960 0.032 0.000 0.232 237 G C 0.339 175.307 174.900 0.113 0.000 0.986 237 G CA 0.121 45.282 45.100 0.102 0.000 0.643 237 G HN 0.435 nan 8.290 nan 0.000 0.522 238 T N 1.176 115.786 114.554 0.092 0.000 2.869 238 T HA 0.562 4.931 4.350 0.032 0.000 0.295 238 T C -0.154 174.626 174.700 0.133 0.000 0.987 238 T CA 0.724 62.854 62.100 0.050 0.000 1.109 238 T CB 0.868 69.745 68.868 0.016 0.000 0.932 238 T HN 0.840 nan 8.240 nan 0.000 0.518 239 Y N 0.814 121.117 120.300 0.005 0.000 2.576 239 Y HA 0.841 5.410 4.550 0.032 0.000 0.346 239 Y C -1.589 174.349 175.900 0.063 0.000 1.018 239 Y CA -1.890 56.180 58.100 -0.050 0.000 1.050 239 Y CB 1.478 39.589 38.460 -0.580 0.000 1.280 239 Y HN 0.745 nan 8.280 nan 0.000 0.474 240 W N 1.084 122.296 121.300 -0.146 0.000 3.296 240 W HA 0.640 5.319 4.660 0.031 0.000 0.314 240 W C -2.296 174.242 176.519 0.031 0.000 1.238 240 W CA -1.145 56.043 57.345 -0.262 0.000 1.193 240 W CB 1.280 30.571 29.460 -0.282 0.000 1.383 240 W HN 0.917 nan 8.180 nan 0.000 0.545 241 T N 2.250 116.871 114.554 0.111 0.000 2.956 241 T HA 0.727 5.096 4.350 0.032 0.000 0.312 241 T C -1.605 173.097 174.700 0.003 0.000 1.151 241 T CA -0.350 61.805 62.100 0.091 0.000 1.024 241 T CB 1.325 70.407 68.868 0.358 0.000 1.140 241 T HN 0.426 nan 8.240 nan 0.000 0.473 242 I N 4.480 124.969 120.570 -0.135 0.000 2.582 242 I HA 0.489 4.678 4.170 0.032 0.000 0.292 242 I C -0.739 175.137 176.117 -0.402 0.000 1.066 242 I CA -0.913 60.350 61.300 -0.061 0.000 1.053 242 I CB 2.055 40.189 38.000 0.223 0.000 1.241 242 I HN 0.612 nan 8.210 nan 0.000 0.421 243 H N 6.760 125.872 119.070 0.070 0.000 2.689 243 H HA 0.583 5.158 4.556 0.031 0.000 0.346 243 H C -1.074 174.261 175.328 0.010 0.000 1.037 243 H CA -0.489 55.606 56.048 0.078 0.000 1.234 243 H CB 2.643 32.459 29.762 0.090 0.000 1.572 243 H HN 0.363 nan 8.280 nan 0.000 0.524 244 I N 2.243 122.878 120.570 0.108 0.000 2.466 244 I HA 0.171 4.360 4.170 0.032 0.000 0.289 244 I C -0.078 176.086 176.117 0.077 0.000 1.026 244 I CA -0.431 60.856 61.300 -0.021 0.000 1.078 244 I CB 2.180 39.985 38.000 -0.325 0.000 1.249 244 I HN 0.393 nan 8.210 nan 0.000 0.429 245 T N 7.376 122.005 114.554 0.124 0.000 3.053 245 T HA 0.240 4.609 4.350 0.032 0.000 0.363 245 T C -1.635 173.149 174.700 0.140 0.000 1.239 245 T CA -1.109 61.088 62.100 0.162 0.000 1.071 245 T CB 1.059 70.085 68.868 0.264 0.000 1.089 245 T HN 0.466 nan 8.240 nan 0.000 0.527 246 P HA -0.029 nan 4.420 nan 0.000 0.226 246 P C 0.096 177.470 177.300 0.123 0.000 1.153 246 P CA 0.415 63.609 63.100 0.156 0.000 0.777 246 P CB 0.310 32.140 31.700 0.216 0.000 0.794 247 E N 1.507 121.669 120.200 -0.062 0.000 2.558 247 E HA -0.051 4.318 4.350 0.032 0.000 0.255 247 E C -1.530 174.866 176.600 -0.340 0.000 0.968 247 E CA -0.761 55.476 56.400 -0.271 0.000 0.939 247 E CB -0.255 28.964 29.700 -0.802 0.000 0.921 247 E HN 0.200 nan 8.360 nan 0.000 0.477 248 P HA -0.220 nan 4.420 nan 0.000 0.216 248 P C 0.361 177.579 177.300 -0.136 0.000 1.154 248 P CA 1.302 64.345 63.100 -0.095 0.000 0.865 248 P CB 0.253 31.925 31.700 -0.047 0.000 0.789 249 E N -1.596 118.448 120.200 -0.260 0.000 2.338 249 E HA -0.075 4.294 4.350 0.032 0.000 0.197 249 E C 0.542 177.175 176.600 0.055 0.000 1.007 249 E CA 0.870 57.213 56.400 -0.096 0.000 0.849 249 E CB -0.546 29.164 29.700 0.017 0.000 0.774 249 E HN 0.511 nan 8.360 nan 0.000 0.506 250 F N -1.983 118.020 119.950 0.089 0.000 2.548 250 F HA 0.346 4.896 4.527 0.038 0.000 0.379 250 F C -0.305 175.572 175.800 0.128 0.000 1.380 250 F CA -1.283 56.770 58.000 0.088 0.000 1.095 250 F CB -0.721 38.305 39.000 0.044 0.000 1.270 250 F HN -0.189 nan 8.300 nan 0.000 0.509 251 S N 0.731 116.497 115.700 0.110 0.000 2.558 251 S HA 0.292 4.781 4.470 0.032 0.000 0.293 251 S C -0.896 173.875 174.600 0.284 0.000 1.292 251 S CA 0.155 58.447 58.200 0.153 0.000 1.063 251 S CB 0.849 64.113 63.200 0.108 0.000 0.831 251 S HN 0.603 nan 8.310 nan 0.000 0.499 252 Y N 1.323 121.679 120.300 0.094 0.000 2.480 252 Y HA 0.527 5.094 4.550 0.029 0.000 0.329 252 Y C -1.694 174.198 175.900 -0.013 0.000 1.127 252 Y CA -0.915 57.227 58.100 0.069 0.000 1.037 252 Y CB 1.419 39.946 38.460 0.111 0.000 1.320 252 Y HN 0.699 nan 8.280 nan 0.000 0.446 253 V N 4.962 124.458 119.914 -0.697 0.000 2.623 253 V HA 0.614 4.754 4.120 0.032 0.000 0.304 253 V C -0.952 174.665 176.094 -0.795 0.000 1.054 253 V CA -0.542 61.360 62.300 -0.663 0.000 0.882 253 V CB 1.903 33.225 31.823 -0.836 0.000 1.002 253 V HN 0.815 nan 8.190 nan 0.000 0.424 254 S N 3.999 119.447 115.700 -0.419 0.000 2.532 254 S HA 0.886 5.375 4.470 0.032 0.000 0.301 254 S C -1.129 173.477 174.600 0.010 0.000 1.083 254 S CA -0.628 57.475 58.200 -0.162 0.000 1.025 254 S CB 2.180 65.463 63.200 0.138 0.000 1.056 254 S HN 0.800 nan 8.310 nan 0.000 0.494 255 F N 1.209 121.109 119.950 -0.084 0.000 2.557 255 F HA 0.658 5.204 4.527 0.031 0.000 0.316 255 F C -0.755 175.076 175.800 0.051 0.000 1.141 255 F CA -0.407 57.595 58.000 0.004 0.000 0.922 255 F CB 1.583 40.567 39.000 -0.027 0.000 1.194 255 F HN 0.896 nan 8.300 nan 0.000 0.443 256 E N 4.299 124.196 120.200 -0.505 0.000 2.293 256 E HA 0.574 4.943 4.350 0.032 0.000 0.270 256 E C -1.768 174.459 176.600 -0.623 0.000 0.879 256 E CA -0.567 55.614 56.400 -0.364 0.000 0.756 256 E CB 2.359 32.045 29.700 -0.023 0.000 1.208 256 E HN 0.737 nan 8.360 nan 0.000 0.428 257 T N 1.625 115.846 114.554 -0.555 0.000 2.885 257 T HA 0.223 4.592 4.350 0.032 0.000 0.322 257 T C -0.849 173.506 174.700 -0.575 0.000 1.387 257 T CA -0.652 61.040 62.100 -0.680 0.000 1.041 257 T CB 0.835 69.412 68.868 -0.485 0.000 1.287 257 T HN 0.605 nan 8.240 nan 0.000 0.491 258 N N 3.175 121.417 118.700 -0.763 0.000 2.234 258 N HA 0.139 4.899 4.740 0.032 0.000 0.227 258 N C 0.136 175.548 175.510 -0.163 0.000 1.151 258 N CA -0.419 52.404 53.050 -0.378 0.000 0.865 258 N CB -0.225 38.070 38.487 -0.320 0.000 1.066 258 N HN 0.440 nan 8.380 nan 0.000 0.515 259 L N 2.438 123.575 121.223 -0.143 0.000 2.499 259 L HA 0.139 4.499 4.340 0.032 0.000 0.273 259 L C 0.102 177.013 176.870 0.068 0.000 1.195 259 L CA -0.038 54.770 54.840 -0.052 0.000 0.882 259 L CB 0.382 42.390 42.059 -0.085 0.000 1.133 259 L HN 0.286 nan 8.230 nan 0.000 0.483 260 S N 5.205 120.917 115.700 0.019 0.000 2.474 260 S HA 0.554 5.043 4.470 0.032 0.000 0.276 260 S C -0.365 174.157 174.600 -0.129 0.000 1.227 260 S CA -0.865 57.353 58.200 0.031 0.000 1.050 260 S CB 1.061 64.275 63.200 0.023 0.000 0.939 260 S HN 0.688 nan 8.310 nan 0.000 0.490 261 Q N 1.626 121.227 119.800 -0.332 0.000 2.397 261 Q HA 0.357 4.716 4.340 0.032 0.000 0.275 261 Q C 0.956 176.706 176.000 -0.418 0.000 1.090 261 Q CA -0.533 54.935 55.803 -0.558 0.000 0.809 261 Q CB 1.930 30.009 28.738 -1.099 0.000 1.362 261 Q HN 0.882 nan 8.270 nan 0.000 0.431 262 T N -2.510 111.883 114.554 -0.268 0.000 2.904 262 T HA 0.014 4.384 4.350 0.032 0.000 0.267 262 T C 0.850 175.466 174.700 -0.140 0.000 1.059 262 T CA 0.843 62.857 62.100 -0.145 0.000 1.137 262 T CB 0.187 68.994 68.868 -0.102 0.000 0.879 262 T HN 0.330 nan 8.240 nan 0.000 0.467 263 S N -0.688 114.869 115.700 -0.239 0.000 2.572 263 S HA 0.492 4.982 4.470 0.032 0.000 0.274 263 S C -0.801 173.626 174.600 -0.289 0.000 1.150 263 S CA -0.892 57.215 58.200 -0.154 0.000 0.944 263 S CB 0.987 64.132 63.200 -0.093 0.000 1.071 263 S HN 0.262 nan 8.310 nan 0.000 0.479 264 Y N 2.465 122.723 120.300 -0.070 0.000 2.490 264 Y HA 0.119 4.688 4.550 0.032 0.000 0.281 264 Y C 1.497 177.336 175.900 -0.102 0.000 1.174 264 Y CA -0.022 58.029 58.100 -0.083 0.000 1.295 264 Y CB 0.028 38.442 38.460 -0.076 0.000 1.062 264 Y HN 0.618 nan 8.280 nan 0.000 0.522 265 D N 0.474 120.872 120.400 -0.005 0.000 2.116 265 D HA -0.239 4.420 4.640 0.032 0.000 0.193 265 D C 1.733 177.978 176.300 -0.093 0.000 0.998 265 D CA 1.936 55.907 54.000 -0.049 0.000 0.836 265 D CB -0.183 40.587 40.800 -0.049 0.000 0.951 265 D HN 0.312 nan 8.370 nan 0.000 0.449 266 D N -0.997 119.338 120.400 -0.108 0.000 2.117 266 D HA -0.107 4.552 4.640 0.032 0.000 0.198 266 D C 1.832 178.042 176.300 -0.151 0.000 0.982 266 D CA 0.384 54.308 54.000 -0.127 0.000 0.828 266 D CB -0.035 40.689 40.800 -0.127 0.000 0.967 266 D HN 0.045 nan 8.370 nan 0.000 0.464 267 L N 0.366 121.502 121.223 -0.145 0.000 2.056 267 L HA -0.084 4.275 4.340 0.032 0.000 0.207 267 L C 1.878 178.610 176.870 -0.231 0.000 1.078 267 L CA 1.349 56.087 54.840 -0.170 0.000 0.749 267 L CB -0.504 41.504 42.059 -0.084 0.000 0.901 267 L HN 0.120 nan 8.230 nan 0.000 0.433 268 I N -0.294 120.166 120.570 -0.183 0.000 2.163 268 I HA -0.281 3.908 4.170 0.032 0.000 0.243 268 I C 2.673 178.591 176.117 -0.332 0.000 1.085 268 I CA 1.386 62.526 61.300 -0.267 0.000 1.347 268 I CB -1.260 36.619 38.000 -0.202 0.000 1.044 268 I HN 0.356 nan 8.210 nan 0.000 0.408 269 R N 0.738 121.086 120.500 -0.253 0.000 2.096 269 R HA -0.165 4.195 4.340 0.032 0.000 0.235 269 R C 2.316 178.478 176.300 -0.230 0.000 1.127 269 R CA 1.248 57.209 56.100 -0.232 0.000 0.968 269 R CB -0.190 30.012 30.300 -0.164 0.000 0.861 269 R HN 0.393 nan 8.270 nan 0.000 0.440 270 K N 0.077 120.337 120.400 -0.234 0.000 2.057 270 K HA -0.085 4.254 4.320 0.032 0.000 0.206 270 K C 2.059 178.491 176.600 -0.279 0.000 1.050 270 K CA 1.276 57.423 56.287 -0.233 0.000 0.935 270 K CB -0.012 32.352 32.500 -0.226 0.000 0.715 270 K HN -0.008 nan 8.250 nan 0.000 0.439 271 V N 0.876 120.575 119.914 -0.358 0.000 2.343 271 V HA -0.215 3.925 4.120 0.032 0.000 0.247 271 V C 2.222 178.177 176.094 -0.231 0.000 1.051 271 V CA 1.462 63.552 62.300 -0.351 0.000 1.036 271 V CB -0.319 31.148 31.823 -0.593 0.000 0.654 271 V HN 0.087 nan 8.190 nan 0.000 0.451 272 V N -0.186 119.516 119.914 -0.353 0.000 2.407 272 V HA -0.270 3.869 4.120 0.032 0.000 0.248 272 V C 2.426 178.422 176.094 -0.164 0.000 1.055 272 V CA 2.217 64.307 62.300 -0.351 0.000 1.049 272 V CB -0.497 31.014 31.823 -0.520 0.000 0.662 272 V HN 0.626 nan 8.190 nan 0.000 0.455 273 E N -0.356 119.741 120.200 -0.172 0.000 2.152 273 E HA -0.146 4.223 4.350 0.032 0.000 0.192 273 E C 2.160 178.663 176.600 -0.162 0.000 0.983 273 E CA 1.063 57.386 56.400 -0.128 0.000 0.818 273 E CB 0.124 29.745 29.700 -0.133 0.000 0.758 273 E HN 0.431 nan 8.360 nan 0.000 0.467 274 V N -0.076 119.680 119.914 -0.262 0.000 2.283 274 V HA -0.179 3.961 4.120 0.032 0.000 0.243 274 V C 1.645 177.454 176.094 -0.474 0.000 1.039 274 V CA 1.594 63.631 62.300 -0.438 0.000 1.016 274 V CB -0.361 31.049 31.823 -0.688 0.000 0.650 274 V HN 0.296 nan 8.190 nan 0.000 0.449 275 F N -0.297 119.609 119.950 -0.074 0.000 2.664 275 F HA 0.206 4.751 4.527 0.030 0.000 0.296 275 F C 1.225 177.021 175.800 -0.007 0.000 1.125 275 F CA -0.006 57.972 58.000 -0.036 0.000 1.444 275 F CB -0.283 38.660 39.000 -0.094 0.000 1.114 275 F HN 0.001 nan 8.300 nan 0.000 0.576 276 K N 0.660 121.129 120.400 0.114 0.000 3.490 276 K HA -0.186 4.153 4.320 0.032 0.000 0.273 276 K C -2.652 174.062 176.600 0.189 0.000 0.916 276 K CA -0.139 56.227 56.287 0.131 0.000 0.718 276 K CB -1.674 30.876 32.500 0.082 0.000 1.477 276 K HN 0.212 nan 8.250 nan 0.000 0.452 277 P HA -0.001 nan 4.420 nan 0.000 0.274 277 P C 0.818 178.357 177.300 0.398 0.000 1.237 277 P CA 0.121 63.380 63.100 0.266 0.000 0.793 277 P CB 1.206 33.030 31.700 0.207 0.000 0.977 278 G N 1.560 110.540 108.800 0.300 0.000 2.494 278 G HA2 0.006 3.986 3.960 0.032 0.000 0.216 278 G HA3 0.006 3.986 3.960 0.032 0.000 0.216 278 G C 0.417 175.548 174.900 0.384 0.000 1.140 278 G CA 0.291 45.539 45.100 0.246 0.000 0.801 278 G HN 0.695 nan 8.290 nan 0.000 0.536 279 K N -1.385 119.280 120.400 0.441 0.000 2.607 279 K HA 0.625 4.964 4.320 0.032 0.000 0.287 279 K C -1.452 175.399 176.600 0.417 0.000 0.996 279 K CA -1.128 55.402 56.287 0.405 0.000 0.876 279 K CB 1.694 34.330 32.500 0.227 0.000 1.496 279 K HN 0.318 nan 8.250 nan 0.000 0.415 280 F N -1.821 118.194 119.950 0.108 0.000 2.799 280 F HA 0.611 5.156 4.527 0.031 0.000 0.316 280 F C -1.816 173.988 175.800 0.007 0.000 1.155 280 F CA -1.054 56.958 58.000 0.021 0.000 0.916 280 F CB 0.801 39.748 39.000 -0.088 0.000 1.294 280 F HN 0.453 nan 8.300 nan 0.000 0.447 281 V N -0.471 119.519 119.914 0.126 0.000 3.001 281 V HA 1.004 5.143 4.120 0.032 0.000 0.314 281 V C -0.721 175.360 176.094 -0.021 0.000 1.099 281 V CA -0.176 62.048 62.300 -0.127 0.000 0.989 281 V CB 1.412 33.193 31.823 -0.070 0.000 1.040 281 V HN 1.472 nan 8.190 nan 0.000 0.434 282 T N -0.241 114.153 114.554 -0.265 0.000 2.900 282 T HA 0.841 5.211 4.350 0.032 0.000 0.295 282 T C -0.335 174.114 174.700 -0.418 0.000 1.044 282 T CA -0.019 61.961 62.100 -0.199 0.000 0.995 282 T CB 1.680 70.499 68.868 -0.081 0.000 1.072 282 T HN 1.635 nan 8.240 nan 0.000 0.473 283 T N 0.543 114.867 114.554 -0.384 0.000 2.893 283 T HA 0.740 5.109 4.350 0.032 0.000 0.293 283 T C -1.174 173.242 174.700 -0.473 0.000 1.027 283 T CA -0.912 60.839 62.100 -0.582 0.000 0.988 283 T CB 1.641 70.135 68.868 -0.622 0.000 1.043 283 T HN 0.834 nan 8.240 nan 0.000 0.461 284 L N 2.474 123.263 121.223 -0.723 0.000 2.476 284 L HA 0.748 5.107 4.340 0.032 0.000 0.269 284 L C -2.090 174.548 176.870 -0.387 0.000 0.965 284 L CA -0.752 53.809 54.840 -0.466 0.000 0.845 284 L CB 1.388 43.149 42.059 -0.496 0.000 1.259 284 L HN 0.782 nan 8.230 nan 0.000 0.403 285 F N 4.452 124.342 119.950 -0.099 0.000 2.443 285 F HA 0.790 5.336 4.527 0.032 0.000 0.335 285 F C -0.144 175.726 175.800 0.117 0.000 1.104 285 F CA -0.637 57.412 58.000 0.082 0.000 1.013 285 F CB 2.156 41.072 39.000 -0.140 0.000 1.136 285 F HN 0.146 nan 8.300 nan 0.000 0.470 286 V N 3.147 123.327 119.914 0.443 0.000 2.668 286 V HA 0.301 4.441 4.120 0.032 0.000 0.304 286 V C -0.277 176.003 176.094 0.311 0.000 1.071 286 V CA -1.088 61.406 62.300 0.324 0.000 0.894 286 V CB 1.783 33.702 31.823 0.160 0.000 1.008 286 V HN 0.668 nan 8.190 nan 0.000 0.425 301 K N 2.838 123.339 120.400 0.168 0.000 2.550 301 K HA 0.495 4.834 4.320 0.032 0.000 0.252 301 K C -1.544 175.066 176.600 0.017 0.000 0.943 301 K CA -0.587 55.806 56.287 0.178 0.000 0.806 301 K CB 1.361 33.924 32.500 0.105 0.000 1.289 301 K HN 0.511 nan 8.250 nan 0.000 0.435 302 I N 2.788 123.328 120.570 -0.049 0.000 2.436 302 I HA 0.230 4.419 4.170 0.032 0.000 0.289 302 I C 0.235 176.416 176.117 0.106 0.000 1.010 302 I CA -0.651 60.561 61.300 -0.146 0.000 1.098 302 I CB 1.521 39.186 38.000 -0.558 0.000 1.266 302 I HN 0.827 nan 8.210 nan 0.000 0.434 303 E N 4.221 124.480 120.200 0.098 0.000 2.652 303 E HA 0.138 4.508 4.350 0.032 0.000 0.255 303 E C 1.218 177.942 176.600 0.206 0.000 0.952 303 E CA 1.252 57.726 56.400 0.123 0.000 0.947 303 E CB 0.370 30.107 29.700 0.061 0.000 0.912 303 E HN 0.925 nan 8.360 nan 0.000 0.489 304 G N 3.641 112.500 108.800 0.098 0.000 2.253 304 G HA2 -0.297 3.683 3.960 0.032 0.000 0.251 304 G HA3 -0.297 3.683 3.960 0.032 0.000 0.251 304 G C -0.116 174.689 174.900 -0.157 0.000 0.998 304 G CA 0.228 45.296 45.100 -0.053 0.000 0.621 304 G HN 0.476 nan 8.290 nan 0.000 0.524 305 F N 0.916 120.900 119.950 0.056 0.000 2.458 305 F HA 0.670 5.215 4.527 0.031 0.000 0.330 305 F C 0.520 176.409 175.800 0.148 0.000 1.082 305 F CA -0.796 57.268 58.000 0.107 0.000 0.995 305 F CB 1.751 40.827 39.000 0.127 0.000 1.170 305 F HN 0.063 nan 8.300 nan 0.000 0.478 306 K N 2.591 123.174 120.400 0.304 0.000 2.185 306 K HA 0.357 4.697 4.320 0.032 0.000 0.269 306 K C -0.275 176.396 176.600 0.118 0.000 0.987 306 K CA -0.734 55.655 56.287 0.170 0.000 0.865 306 K CB 0.953 33.494 32.500 0.069 0.000 1.090 306 K HN 0.680 nan 8.250 nan 0.000 0.450 307 R N 6.078 126.565 120.500 -0.021 0.000 2.309 307 R HA 0.085 4.445 4.340 0.032 0.000 0.331 307 R C 0.576 176.676 176.300 -0.333 0.000 1.116 307 R CA -0.058 55.765 56.100 -0.462 0.000 0.970 307 R CB 0.145 30.210 30.300 -0.390 0.000 1.024 307 R HN 0.831 nan 8.270 nan 0.000 0.472 308 L N 2.272 123.281 121.223 -0.356 0.000 2.072 308 L HA 0.032 4.391 4.340 0.032 0.000 0.205 308 L C 0.394 177.157 176.870 -0.178 0.000 1.079 308 L CA 1.213 55.934 54.840 -0.197 0.000 0.752 308 L CB -0.022 41.954 42.059 -0.137 0.000 0.906 308 L HN 0.598 nan 8.230 nan 0.000 0.436 309 D N -2.284 117.961 120.400 -0.258 0.000 2.661 309 D HA 0.295 4.954 4.640 0.032 0.000 0.228 309 D C -1.643 174.531 176.300 -0.210 0.000 1.210 309 D CA -0.247 53.672 54.000 -0.134 0.000 0.826 309 D CB 3.183 44.022 40.800 0.065 0.000 1.542 309 D HN -0.138 nan 8.370 nan 0.000 0.447 310 C N 2.185 121.433 119.300 -0.087 0.000 2.679 310 C HA 0.333 4.813 4.460 0.032 0.000 0.354 310 C C -1.291 173.707 174.990 0.014 0.000 1.067 310 C CA -0.263 58.698 59.018 -0.094 0.000 1.317 310 C CB 0.321 27.976 27.740 -0.142 0.000 1.843 310 C HN 0.452 nan 8.230 nan 0.000 0.459 311 Q N 2.931 122.799 119.800 0.113 0.000 2.337 311 Q HA 0.593 4.952 4.340 0.032 0.000 0.266 311 Q C -0.650 175.391 176.000 0.068 0.000 1.023 311 Q CA -0.185 55.686 55.803 0.114 0.000 0.829 311 Q CB 2.463 31.306 28.738 0.174 0.000 1.306 311 Q HN 0.728 nan 8.270 nan 0.000 0.449 312 S N 0.595 116.309 115.700 0.023 0.000 2.607 312 S HA 0.928 5.418 4.470 0.032 0.000 0.303 312 S C -1.469 173.108 174.600 -0.039 0.000 1.086 312 S CA -0.219 57.969 58.200 -0.020 0.000 0.995 312 S CB 1.548 64.715 63.200 -0.055 0.000 1.084 312 S HN 0.713 nan 8.310 nan 0.000 0.507 313 A N 2.700 125.449 122.820 -0.118 0.000 2.601 313 A HA 0.720 5.059 4.320 0.032 0.000 0.291 313 A C -1.615 175.682 177.584 -0.479 0.000 1.075 313 A CA -0.695 51.096 52.037 -0.409 0.000 0.671 313 A CB 1.266 19.754 19.000 -0.855 0.000 1.277 313 A HN 0.748 nan 8.150 nan 0.000 0.417 314 M N 1.645 120.925 119.600 -0.533 0.000 2.018 314 M HA 0.417 4.916 4.480 0.032 0.000 0.311 314 M C -1.760 174.366 176.300 -0.291 0.000 0.928 314 M CA 0.120 55.252 55.300 -0.281 0.000 0.911 314 M CB 0.790 33.329 32.600 -0.102 0.000 1.447 314 M HN 0.522 nan 8.290 nan 0.000 0.407 315 F N 3.788 123.814 119.950 0.128 0.000 2.309 315 F HA 0.417 4.964 4.527 0.032 0.000 0.366 315 F C 1.014 176.990 175.800 0.294 0.000 1.104 315 F CA -0.523 57.578 58.000 0.167 0.000 1.179 315 F CB -0.452 38.699 39.000 0.253 0.000 1.437 315 F HN 0.701 nan 8.300 nan 0.000 0.528 316 N N 0.874 119.785 118.700 0.352 0.000 1.188 316 N HA -0.385 4.374 4.740 0.032 0.000 0.128 316 N C 1.064 176.727 175.510 0.254 0.000 0.759 316 N CA 1.812 55.034 53.050 0.286 0.000 0.905 316 N CB -0.850 37.831 38.487 0.323 0.000 1.156 316 N HN 0.563 nan 8.380 nan 0.000 0.553 317 D N 0.394 120.943 120.400 0.247 0.000 2.178 317 D HA -0.052 4.607 4.640 0.032 0.000 0.201 317 D C 0.162 176.489 176.300 0.046 0.000 0.980 317 D CA 1.458 55.505 54.000 0.079 0.000 0.842 317 D CB -0.061 40.707 40.800 -0.053 0.000 0.948 317 D HN 0.349 nan 8.370 nan 0.000 0.472 318 Y N 0.449 120.939 120.300 0.316 0.000 2.320 318 Y HA 0.332 4.902 4.550 0.033 0.000 0.324 318 Y C 0.755 176.799 175.900 0.240 0.000 1.190 318 Y CA -0.889 57.412 58.100 0.336 0.000 1.215 318 Y CB 0.738 39.536 38.460 0.564 0.000 1.221 318 Y HN -0.206 nan 8.280 nan 0.000 0.486 319 N N 2.660 121.550 118.700 0.318 0.000 2.430 319 N HA 0.320 5.079 4.740 0.032 0.000 0.292 319 N C -1.531 174.075 175.510 0.159 0.000 1.051 319 N CA -0.383 52.752 53.050 0.142 0.000 0.917 319 N CB 1.790 40.319 38.487 0.071 0.000 1.164 319 N HN 0.572 nan 8.380 nan 0.000 0.484 320 F N 1.300 121.139 119.950 -0.184 0.000 2.576 320 F HA 0.586 5.132 4.527 0.032 0.000 0.313 320 F C -1.321 174.321 175.800 -0.262 0.000 1.078 320 F CA -0.655 57.155 58.000 -0.315 0.000 0.921 320 F CB 1.347 40.105 39.000 -0.403 0.000 1.232 320 F HN 0.114 nan 8.300 nan 0.000 0.459 321 V N 5.882 125.118 119.914 -1.129 0.000 2.638 321 V HA 0.461 4.600 4.120 0.032 0.000 0.306 321 V C -1.374 174.032 176.094 -1.147 0.000 1.052 321 V CA -0.868 60.942 62.300 -0.816 0.000 0.885 321 V CB 1.692 33.242 31.823 -0.455 0.000 0.999 321 V HN 0.712 nan 8.190 nan 0.000 0.424 322 F N 3.864 123.354 119.950 -0.766 0.000 2.507 322 F HA 0.843 5.389 4.527 0.031 0.000 0.325 322 F C -0.017 175.593 175.800 -0.318 0.000 1.116 322 F CA -0.004 57.673 58.000 -0.538 0.000 0.930 322 F CB 2.162 41.050 39.000 -0.188 0.000 1.146 322 F HN 0.640 nan 8.300 nan 0.000 0.447 323 T N 1.668 115.514 114.554 -1.179 0.000 2.909 323 T HA 0.615 4.985 4.350 0.032 0.000 0.299 323 T C -1.146 172.845 174.700 -1.181 0.000 1.073 323 T CA -0.888 60.639 62.100 -0.956 0.000 0.999 323 T CB 1.535 70.106 68.868 -0.495 0.000 1.098 323 T HN 0.686 nan 8.240 nan 0.000 0.477 324 S N 1.390 116.510 115.700 -0.966 0.000 2.561 324 S HA 0.784 5.273 4.470 0.032 0.000 0.303 324 S C -1.635 172.470 174.600 -0.825 0.000 1.110 324 S CA -0.727 57.058 58.200 -0.692 0.000 1.034 324 S CB 0.139 63.155 63.200 -0.307 0.000 1.010 324 S HN 0.564 nan 8.310 nan 0.000 0.482 325 F N 2.113 121.683 119.950 -0.633 0.000 2.577 325 F HA 0.854 5.399 4.527 0.031 0.000 0.318 325 F C 0.296 175.955 175.800 -0.236 0.000 1.065 325 F CA -0.584 57.084 58.000 -0.554 0.000 0.929 325 F CB 2.358 40.667 39.000 -1.152 0.000 1.237 325 F HN 0.733 nan 8.300 nan 0.000 0.468 326 A N 2.273 125.268 122.820 0.292 0.000 2.574 326 A HA 0.629 4.968 4.320 0.032 0.000 0.297 326 A C -1.026 176.706 177.584 0.247 0.000 1.062 326 A CA -0.958 51.257 52.037 0.297 0.000 0.686 326 A CB 1.600 20.672 19.000 0.120 0.000 1.285 326 A HN 0.746 nan 8.150 nan 0.000 0.403 327 K N 0.000 120.382 120.400 -0.030 0.000 2.780 327 K HA 0.000 4.339 4.320 0.032 0.000 0.191 327 K CA 0.000 56.071 56.287 -0.360 0.000 0.838 327 K CB 0.000 32.191 32.500 -0.514 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543