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 1y2c_1_B DATA FIRST_RESID 86 DATA SEQUENCE TEQEDVLAKE LEDVNKWGLH VFRIAELSGN RPLTVIMHTI FQERDLLKTF DATA SEQUENCE KIPVDTLITY LMTLEDHYHA DVAYHNNIHA ADVVQSTHVL LSTPALEAVF DATA SEQUENCE TDLEILAAIF ASAIHDVDHP GVSNQFLINT NSELALMYND SSVLENHHLA DATA SEQUENCE VGFKLLQEEN CDIFQNLTKK QRQSLRKMVI DIVLATDMSK HMNLLADLKT DATA SEQUENCE MVETKKVTSS GVLLLDNYSD RIQVLQNMVH CADLSNPTKP LQLYRQWTDR DATA SEQUENCE IMEEFFRQGD RERERGMEIS PMCDKHNASV EKSQVGFIDY IVHPLWETWA DATA SEQUENCE DLVHPDAQDI LDTLEDNREW YQSTIP 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 86 T HA 0.000 nan 4.350 nan 0.000 0.228 86 T C 0.000 174.701 174.700 0.002 0.000 1.109 86 T CA 0.000 62.101 62.100 0.001 0.000 1.349 86 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 87 E N 0.254 120.455 120.200 0.001 0.000 2.107 87 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 87 E C 1.922 178.523 176.600 0.001 0.000 0.982 87 E CA 1.419 57.820 56.400 0.001 0.000 0.809 87 E CB -0.169 29.531 29.700 0.000 0.000 0.756 87 E HN 0.751 nan 8.360 nan 0.000 0.459 88 Q N 0.555 120.355 119.800 0.000 0.000 2.119 88 Q HA -0.128 4.212 4.340 -0.000 0.000 0.201 88 Q C 1.801 177.803 176.000 0.002 0.000 0.972 88 Q CA 1.128 56.931 55.803 0.000 0.000 0.847 88 Q CB 0.131 28.868 28.738 -0.002 0.000 0.903 88 Q HN 0.275 nan 8.270 nan 0.000 0.433 89 E N 0.390 120.591 120.200 0.002 0.000 2.150 89 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 89 E C 1.672 178.276 176.600 0.006 0.000 0.985 89 E CA 1.023 57.425 56.400 0.004 0.000 0.814 89 E CB -0.012 29.691 29.700 0.005 0.000 0.752 89 E HN 0.427 nan 8.360 nan 0.000 0.466 90 D N 0.593 120.997 120.400 0.006 0.000 2.097 90 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 90 D C 1.970 178.274 176.300 0.007 0.000 0.989 90 D CA 1.036 55.039 54.000 0.006 0.000 0.827 90 D CB 0.146 40.950 40.800 0.005 0.000 0.966 90 D HN 0.019 nan 8.370 nan 0.000 0.456 91 V N 1.161 121.079 119.914 0.007 0.000 2.515 91 V HA -0.181 3.938 4.120 -0.000 0.000 0.250 91 V C 2.599 178.700 176.094 0.012 0.000 1.058 91 V CA 1.082 63.388 62.300 0.010 0.000 1.064 91 V CB -0.451 31.378 31.823 0.010 0.000 0.675 91 V HN 0.214 nan 8.190 nan 0.000 0.461 92 L N 1.203 122.431 121.223 0.008 0.000 2.056 92 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 92 L C 2.457 179.330 176.870 0.005 0.000 1.078 92 L CA 2.351 57.195 54.840 0.007 0.000 0.749 92 L CB -0.995 41.067 42.059 0.004 0.000 0.901 92 L HN 0.192 nan 8.230 nan 0.000 0.433 93 A N -0.560 122.263 122.820 0.006 0.000 1.933 93 A HA -0.256 4.063 4.320 -0.000 0.000 0.218 93 A C 2.467 180.052 177.584 0.001 0.000 1.175 93 A CA 1.963 54.002 52.037 0.005 0.000 0.628 93 A CB -0.649 18.355 19.000 0.007 0.000 0.814 93 A HN 0.514 nan 8.150 nan 0.000 0.444 94 K N -0.480 119.922 120.400 0.003 0.000 2.026 94 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 94 K C 1.817 178.412 176.600 -0.007 0.000 1.048 94 K CA 1.513 57.801 56.287 0.001 0.000 0.929 94 K CB -0.129 32.376 32.500 0.007 0.000 0.713 94 K HN 0.449 nan 8.250 nan 0.000 0.439 95 E N 0.700 120.898 120.200 -0.002 0.000 2.150 95 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 95 E C 2.011 178.590 176.600 -0.035 0.000 0.985 95 E CA 0.770 57.161 56.400 -0.015 0.000 0.814 95 E CB -0.034 29.678 29.700 0.021 0.000 0.752 95 E HN 0.378 nan 8.360 nan 0.000 0.466 96 L N 0.819 122.029 121.223 -0.021 0.000 2.465 96 L HA -0.089 4.251 4.340 -0.000 0.000 0.224 96 L C 2.015 178.872 176.870 -0.022 0.000 1.145 96 L CA 0.529 55.354 54.840 -0.024 0.000 0.834 96 L CB -0.210 41.839 42.059 -0.016 0.000 0.944 96 L HN 0.049 nan 8.230 nan 0.000 0.451 97 E N -0.006 120.182 120.200 -0.020 0.000 2.265 97 E HA -0.191 4.158 4.350 -0.000 0.000 0.196 97 E C 0.696 177.288 176.600 -0.014 0.000 0.996 97 E CA 0.758 57.150 56.400 -0.013 0.000 0.832 97 E CB 0.053 29.746 29.700 -0.012 0.000 0.756 97 E HN 0.428 nan 8.360 nan 0.000 0.491 98 D N 0.086 120.464 120.400 -0.036 0.000 2.319 98 D HA -0.033 4.607 4.640 -0.000 0.000 0.230 98 D C 1.419 177.715 176.300 -0.006 0.000 1.094 98 D CA 0.052 54.027 54.000 -0.041 0.000 0.856 98 D CB 0.483 41.212 40.800 -0.118 0.000 0.915 98 D HN -0.020 nan 8.370 nan 0.000 0.517 99 V N 1.021 120.941 119.914 0.010 0.000 2.688 99 V HA -0.203 3.917 4.120 -0.000 0.000 0.256 99 V C 1.128 177.315 176.094 0.155 0.000 1.084 99 V CA 1.473 63.793 62.300 0.035 0.000 1.103 99 V CB -0.174 31.638 31.823 -0.019 0.000 0.688 99 V HN 0.183 nan 8.190 nan 0.000 0.480 100 N N 0.213 119.012 118.700 0.165 0.000 2.322 100 N HA 0.098 4.838 4.740 -0.000 0.000 0.194 100 N C 0.137 175.733 175.510 0.143 0.000 1.126 100 N CA 0.296 53.466 53.050 0.199 0.000 0.845 100 N CB 0.176 38.752 38.487 0.148 0.000 0.976 100 N HN 0.573 nan 8.380 nan 0.000 0.475 101 K N -0.254 120.221 120.400 0.125 0.000 2.207 101 K HA 0.190 4.510 4.320 -0.000 0.000 0.255 101 K C -0.524 176.189 176.600 0.188 0.000 0.941 101 K CA -0.700 55.669 56.287 0.135 0.000 0.825 101 K CB 1.919 34.461 32.500 0.069 0.000 1.119 101 K HN 0.058 nan 8.250 nan 0.000 0.430 102 W N 1.976 123.277 121.300 0.002 0.000 2.303 102 W HA 0.089 4.748 4.660 -0.001 0.000 0.318 102 W C 0.519 177.037 176.519 -0.001 0.000 1.362 102 W CA 1.387 58.730 57.345 -0.005 0.000 1.234 102 W CB 0.749 30.195 29.460 -0.023 0.000 1.248 102 W HN 0.999 nan 8.180 nan 0.000 0.546 103 G N 4.159 112.877 108.800 -0.137 0.000 2.148 103 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.203 103 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.203 103 G C -0.402 174.490 174.900 -0.014 0.000 0.993 103 G CA -0.248 44.826 45.100 -0.043 0.000 0.661 103 G HN 0.589 nan 8.290 nan 0.000 0.518 104 L N 1.606 122.787 121.223 -0.071 0.000 2.573 104 L HA 0.265 4.605 4.340 -0.000 0.000 0.290 104 L C 0.957 177.839 176.870 0.019 0.000 1.247 104 L CA 0.418 55.206 54.840 -0.087 0.000 0.876 104 L CB -0.075 41.936 42.059 -0.081 0.000 1.123 104 L HN 0.367 nan 8.230 nan 0.000 0.505 105 H N 4.535 123.584 119.070 -0.035 0.000 3.195 105 H HA 0.036 4.592 4.556 -0.000 0.000 0.241 105 H C 1.183 176.470 175.328 -0.068 0.000 1.823 105 H CA -0.141 55.892 56.048 -0.025 0.000 1.466 105 H CB 0.431 30.188 29.762 -0.008 0.000 1.819 105 H HN 0.663 nan 8.280 nan 0.000 0.575 106 V N 1.980 121.867 119.914 -0.045 0.000 2.515 106 V HA -0.263 3.857 4.120 -0.000 0.000 0.250 106 V C 1.396 177.311 176.094 -0.297 0.000 1.058 106 V CA 1.716 63.887 62.300 -0.215 0.000 1.064 106 V CB -0.442 31.200 31.823 -0.301 0.000 0.675 106 V HN 0.535 nan 8.190 nan 0.000 0.461 107 F N 0.470 120.358 119.950 -0.104 0.000 2.206 107 F HA 0.016 4.543 4.527 -0.000 0.000 0.298 107 F C 2.551 178.289 175.800 -0.103 0.000 1.090 107 F CA 1.460 59.366 58.000 -0.157 0.000 1.323 107 F CB -0.561 38.288 39.000 -0.251 0.000 1.028 107 F HN 0.045 nan 8.300 nan 0.000 0.492 108 R N 0.284 120.840 120.500 0.093 0.000 2.081 108 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 108 R C 2.217 178.532 176.300 0.025 0.000 1.131 108 R CA 1.514 57.642 56.100 0.047 0.000 0.960 108 R CB -0.649 29.687 30.300 0.059 0.000 0.856 108 R HN 0.297 nan 8.270 nan 0.000 0.436 109 I N 0.685 121.261 120.570 0.010 0.000 2.286 109 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 109 I C 2.590 178.690 176.117 -0.028 0.000 1.115 109 I CA 1.140 62.432 61.300 -0.014 0.000 1.392 109 I CB -0.340 37.640 38.000 -0.034 0.000 1.065 109 I HN 0.199 nan 8.210 nan 0.000 0.418 110 A N 0.398 123.194 122.820 -0.041 0.000 1.883 110 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 110 A C 2.232 179.806 177.584 -0.018 0.000 1.186 110 A CA 1.857 53.870 52.037 -0.039 0.000 0.624 110 A CB -0.560 18.416 19.000 -0.039 0.000 0.822 110 A HN 0.449 nan 8.150 nan 0.000 0.444 111 E N -0.381 119.817 120.200 -0.004 0.000 2.046 111 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 111 E C 1.946 178.541 176.600 -0.008 0.000 0.982 111 E CA 1.054 57.450 56.400 -0.006 0.000 0.800 111 E CB -0.268 29.429 29.700 -0.005 0.000 0.756 111 E HN 0.606 nan 8.360 nan 0.000 0.449 112 L N 1.068 122.288 121.223 -0.005 0.000 2.191 112 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 112 L C 2.374 179.239 176.870 -0.008 0.000 1.103 112 L CA 1.079 55.916 54.840 -0.004 0.000 0.769 112 L CB -0.251 41.809 42.059 0.002 0.000 0.908 112 L HN 0.143 nan 8.230 nan 0.000 0.438 113 S N -0.865 114.827 115.700 -0.013 0.000 2.575 113 S HA 0.207 4.677 4.470 -0.000 0.000 0.215 113 S C 1.330 175.918 174.600 -0.019 0.000 0.966 113 S CA 0.192 58.382 58.200 -0.016 0.000 0.911 113 S CB 0.276 63.462 63.200 -0.023 0.000 0.780 113 S HN 0.469 nan 8.310 nan 0.000 0.514 114 G N 2.098 110.888 108.800 -0.017 0.000 2.289 114 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.280 114 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.280 114 G C 0.174 175.062 174.900 -0.020 0.000 1.089 114 G CA 0.028 45.118 45.100 -0.017 0.000 0.939 114 G HN 0.972 nan 8.290 nan 0.000 0.499 115 N N -1.442 117.245 118.700 -0.021 0.000 2.758 115 N HA -0.188 4.552 4.740 -0.000 0.000 0.248 115 N C 0.791 176.281 175.510 -0.033 0.000 1.076 115 N CA 1.517 54.552 53.050 -0.024 0.000 0.696 115 N CB -0.321 38.157 38.487 -0.016 0.000 0.979 115 N HN 0.670 nan 8.380 nan 0.000 0.550 116 R N -0.434 120.042 120.500 -0.039 0.000 2.834 116 R HA 0.264 4.603 4.340 -0.000 0.000 0.362 116 R C -1.731 174.533 176.300 -0.060 0.000 1.147 116 R CA -1.014 55.056 56.100 -0.049 0.000 1.125 116 R CB 0.610 30.885 30.300 -0.042 0.000 1.361 116 R HN 0.345 nan 8.270 nan 0.000 0.598 117 P HA -0.158 nan 4.420 nan 0.000 0.217 117 P C 1.393 178.632 177.300 -0.103 0.000 1.150 117 P CA 0.628 63.674 63.100 -0.090 0.000 0.832 117 P CB 0.423 32.053 31.700 -0.117 0.000 0.787 118 L N -0.077 121.069 121.223 -0.127 0.000 2.056 118 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 118 L C 2.298 179.112 176.870 -0.092 0.000 1.078 118 L CA 2.211 56.969 54.840 -0.137 0.000 0.749 118 L CB -1.706 40.238 42.059 -0.192 0.000 0.901 118 L HN -0.087 nan 8.230 nan 0.000 0.433 119 T N -0.716 113.789 114.554 -0.082 0.000 2.674 119 T HA -0.161 4.189 4.350 -0.000 0.000 0.265 119 T C 1.921 176.604 174.700 -0.030 0.000 1.039 119 T CA 2.055 64.113 62.100 -0.069 0.000 1.150 119 T CB -0.494 68.329 68.868 -0.076 0.000 0.864 119 T HN 0.397 nan 8.240 nan 0.000 0.427 120 V N -0.137 119.765 119.914 -0.020 0.000 2.548 120 V HA 0.021 4.141 4.120 -0.000 0.000 0.249 120 V C 2.196 178.302 176.094 0.020 0.000 1.055 120 V CA 1.272 63.585 62.300 0.021 0.000 1.065 120 V CB -0.939 30.888 31.823 0.006 0.000 0.681 120 V HN 0.460 nan 8.190 nan 0.000 0.462 121 I N -0.670 119.888 120.570 -0.021 0.000 2.286 121 I HA -0.111 4.059 4.170 -0.000 0.000 0.245 121 I C 2.828 178.938 176.117 -0.013 0.000 1.104 121 I CA 1.494 62.772 61.300 -0.036 0.000 1.397 121 I CB -0.260 37.700 38.000 -0.066 0.000 1.072 121 I HN 0.234 nan 8.210 nan 0.000 0.417 122 M N -0.251 119.349 119.600 -0.001 0.000 2.086 122 M HA -0.241 4.239 4.480 -0.000 0.000 0.261 122 M C 2.491 178.828 176.300 0.062 0.000 1.067 122 M CA 1.874 57.194 55.300 0.032 0.000 1.116 122 M CB -1.360 31.203 32.600 -0.062 0.000 1.348 122 M HN 0.280 nan 8.290 nan 0.000 0.407 123 H N 0.363 119.386 119.070 -0.078 0.000 2.321 123 H HA -0.085 4.470 4.556 -0.000 0.000 0.300 123 H C 1.780 177.134 175.328 0.043 0.000 1.087 123 H CA 2.416 58.438 56.048 -0.043 0.000 1.319 123 H CB -0.268 29.463 29.762 -0.051 0.000 1.379 123 H HN 0.255 nan 8.280 nan 0.000 0.501 124 T N 0.461 114.989 114.554 -0.043 0.000 2.746 124 T HA -0.111 4.238 4.350 -0.000 0.000 0.267 124 T C 2.275 176.924 174.700 -0.084 0.000 1.039 124 T CA 1.600 63.637 62.100 -0.105 0.000 1.142 124 T CB -0.267 68.564 68.868 -0.062 0.000 0.866 124 T HN 0.282 nan 8.240 nan 0.000 0.444 125 I N -0.107 120.432 120.570 -0.051 0.000 2.315 125 I HA -0.087 4.082 4.170 -0.000 0.000 0.248 125 I C 1.920 178.080 176.117 0.071 0.000 1.117 125 I CA 1.076 62.305 61.300 -0.118 0.000 1.404 125 I CB -0.254 37.633 38.000 -0.188 0.000 1.071 125 I HN 0.140 nan 8.210 nan 0.000 0.419 126 F N 1.132 121.052 119.950 -0.051 0.000 2.171 126 F HA -0.213 4.314 4.527 -0.001 0.000 0.300 126 F C 2.631 178.421 175.800 -0.017 0.000 1.090 126 F CA 1.407 59.417 58.000 0.017 0.000 1.293 126 F CB -0.645 38.396 39.000 0.069 0.000 1.013 126 F HN 0.091 nan 8.300 nan 0.000 0.486 127 Q N -0.508 119.331 119.800 0.064 0.000 2.046 127 Q HA -0.226 4.114 4.340 -0.000 0.000 0.200 127 Q C 2.120 178.119 176.000 -0.002 0.000 0.975 127 Q CA 1.621 57.410 55.803 -0.023 0.000 0.836 127 Q CB -0.277 28.369 28.738 -0.153 0.000 0.896 127 Q HN 0.283 nan 8.270 nan 0.000 0.428 128 E N 1.095 121.292 120.200 -0.005 0.000 2.118 128 E HA -0.170 4.179 4.350 -0.000 0.000 0.195 128 E C 1.340 177.972 176.600 0.053 0.000 0.992 128 E CA 1.277 57.693 56.400 0.025 0.000 0.804 128 E CB 0.134 29.853 29.700 0.031 0.000 0.741 128 E HN 0.139 nan 8.360 nan 0.000 0.458 129 R N -0.128 120.401 120.500 0.048 0.000 2.317 129 R HA 0.049 4.388 4.340 -0.000 0.000 0.208 129 R C 0.073 176.383 176.300 0.017 0.000 0.914 129 R CA 0.627 56.754 56.100 0.044 0.000 1.060 129 R CB 0.201 30.521 30.300 0.034 0.000 1.015 129 R HN 0.102 nan 8.270 nan 0.000 0.498 130 D N 0.164 120.577 120.400 0.020 0.000 2.911 130 D HA -0.185 4.455 4.640 -0.000 0.000 0.227 130 D C 0.497 176.812 176.300 0.024 0.000 1.164 130 D CA 0.471 54.483 54.000 0.020 0.000 0.782 130 D CB -1.052 39.751 40.800 0.004 0.000 1.094 130 D HN 0.255 nan 8.370 nan 0.000 0.425 131 L N -0.668 120.574 121.223 0.032 0.000 2.201 131 L HA -0.107 4.232 4.340 -0.000 0.000 0.212 131 L C 2.403 179.404 176.870 0.218 0.000 1.105 131 L CA 0.608 55.495 54.840 0.079 0.000 0.775 131 L CB -0.206 41.723 42.059 -0.216 0.000 0.913 131 L HN 0.190 nan 8.230 nan 0.000 0.440 132 L N -0.454 120.904 121.223 0.225 0.000 2.056 132 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 132 L C 2.551 179.507 176.870 0.143 0.000 1.078 132 L CA 1.635 56.613 54.840 0.230 0.000 0.749 132 L CB -0.537 41.647 42.059 0.208 0.000 0.901 132 L HN 0.105 nan 8.230 nan 0.000 0.433 133 K N -0.937 119.511 120.400 0.081 0.000 2.031 133 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 133 K C 2.135 178.722 176.600 -0.022 0.000 1.049 133 K CA 1.688 57.993 56.287 0.031 0.000 0.939 133 K CB -0.430 32.076 32.500 0.010 0.000 0.717 133 K HN 0.249 nan 8.250 nan 0.000 0.438 134 T N 0.845 115.346 114.554 -0.088 0.000 2.720 134 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 134 T C 1.137 175.581 174.700 -0.427 0.000 1.037 134 T CA 1.387 63.302 62.100 -0.308 0.000 1.144 134 T CB -0.153 68.439 68.868 -0.460 0.000 0.864 134 T HN 0.081 nan 8.240 nan 0.000 0.444 135 F N 0.842 120.824 119.950 0.052 0.000 2.639 135 F HA 0.400 4.927 4.527 -0.000 0.000 0.302 135 F C 0.780 176.624 175.800 0.073 0.000 1.097 135 F CA -0.674 57.368 58.000 0.070 0.000 1.294 135 F CB -0.248 38.815 39.000 0.104 0.000 1.027 135 F HN -0.073 nan 8.300 nan 0.000 0.550 136 K N 1.110 121.607 120.400 0.162 0.000 3.148 136 K HA -0.213 4.107 4.320 -0.000 0.000 0.267 136 K C -0.425 176.255 176.600 0.133 0.000 0.996 136 K CA 0.339 56.697 56.287 0.119 0.000 0.737 136 K CB -1.866 30.688 32.500 0.090 0.000 1.308 136 K HN 0.336 nan 8.250 nan 0.000 0.470 137 I N 1.573 122.240 120.570 0.162 0.000 2.312 137 I HA 0.149 4.319 4.170 -0.000 0.000 0.291 137 I C -1.852 174.323 176.117 0.096 0.000 1.031 137 I CA -2.380 58.998 61.300 0.129 0.000 1.293 137 I CB 0.577 38.688 38.000 0.184 0.000 1.403 137 I HN -0.108 nan 8.210 nan 0.000 0.484 138 P HA -0.032 nan 4.420 nan 0.000 0.268 138 P C 0.863 178.189 177.300 0.044 0.000 1.204 138 P CA -0.001 63.127 63.100 0.046 0.000 0.768 138 P CB 1.082 32.798 31.700 0.027 0.000 0.842 139 V N 3.431 123.378 119.914 0.055 0.000 2.332 139 V HA -0.245 3.874 4.120 -0.000 0.000 0.248 139 V C 1.790 177.873 176.094 -0.019 0.000 1.055 139 V CA 2.658 64.988 62.300 0.050 0.000 1.038 139 V CB -0.902 30.971 31.823 0.083 0.000 0.651 139 V HN 0.690 nan 8.190 nan 0.000 0.450 140 D N -1.415 118.976 120.400 -0.015 0.000 2.178 140 D HA -0.187 4.453 4.640 -0.000 0.000 0.201 140 D C 1.897 178.181 176.300 -0.028 0.000 0.980 140 D CA 1.959 55.941 54.000 -0.030 0.000 0.842 140 D CB -0.786 40.005 40.800 -0.015 0.000 0.948 140 D HN 0.491 nan 8.370 nan 0.000 0.472 141 T N 0.838 115.383 114.554 -0.015 0.000 2.812 141 T HA -0.071 4.278 4.350 -0.000 0.000 0.264 141 T C 1.885 176.574 174.700 -0.018 0.000 1.042 141 T CA 0.781 62.873 62.100 -0.014 0.000 1.140 141 T CB -0.309 68.546 68.868 -0.021 0.000 0.870 141 T HN 0.063 nan 8.240 nan 0.000 0.445 142 L N 1.357 122.556 121.223 -0.040 0.000 2.017 142 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 142 L C 2.059 178.886 176.870 -0.072 0.000 1.073 142 L CA 1.610 56.407 54.840 -0.072 0.000 0.745 142 L CB -0.719 41.290 42.059 -0.083 0.000 0.894 142 L HN 0.144 nan 8.230 nan 0.000 0.432 143 I N -0.726 119.775 120.570 -0.116 0.000 2.286 143 I HA -0.235 3.934 4.170 -0.000 0.000 0.248 143 I C 2.349 178.419 176.117 -0.078 0.000 1.115 143 I CA 1.524 62.738 61.300 -0.143 0.000 1.392 143 I CB -1.884 35.998 38.000 -0.196 0.000 1.065 143 I HN 0.302 nan 8.210 nan 0.000 0.418 144 T N 0.355 114.886 114.554 -0.038 0.000 2.708 144 T HA -0.230 4.120 4.350 -0.000 0.000 0.266 144 T C 1.884 176.585 174.700 0.002 0.000 1.037 144 T CA 1.480 63.571 62.100 -0.014 0.000 1.146 144 T CB -0.529 68.342 68.868 0.006 0.000 0.865 144 T HN 0.312 nan 8.240 nan 0.000 0.435 145 Y N 1.766 122.023 120.300 -0.071 0.000 2.145 145 Y HA -0.062 4.487 4.550 -0.001 0.000 0.286 145 Y C 2.028 177.897 175.900 -0.053 0.000 1.145 145 Y CA 1.092 59.156 58.100 -0.061 0.000 1.148 145 Y CB -0.573 37.838 38.460 -0.083 0.000 0.981 145 Y HN 0.107 nan 8.280 nan 0.000 0.507 146 L N -0.519 120.627 121.223 -0.128 0.000 2.042 146 L HA -0.301 4.039 4.340 -0.000 0.000 0.210 146 L C 2.542 179.296 176.870 -0.192 0.000 1.076 146 L CA 1.874 56.601 54.840 -0.188 0.000 0.749 146 L CB -0.526 41.469 42.059 -0.107 0.000 0.893 146 L HN 0.349 nan 8.230 nan 0.000 0.432 147 M N -1.290 118.229 119.600 -0.136 0.000 2.175 147 M HA -0.155 4.325 4.480 -0.000 0.000 0.264 147 M C 2.253 178.505 176.300 -0.079 0.000 1.063 147 M CA 1.685 56.930 55.300 -0.090 0.000 1.119 147 M CB -0.560 32.001 32.600 -0.065 0.000 1.377 147 M HN 0.215 nan 8.290 nan 0.000 0.415 148 T N 1.284 115.764 114.554 -0.124 0.000 2.708 148 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 148 T C 1.708 176.353 174.700 -0.091 0.000 1.037 148 T CA 1.190 63.241 62.100 -0.081 0.000 1.146 148 T CB -0.303 68.490 68.868 -0.126 0.000 0.865 148 T HN 0.241 nan 8.240 nan 0.000 0.435 149 L N 1.424 122.439 121.223 -0.347 0.000 2.017 149 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 149 L C 2.433 179.322 176.870 0.032 0.000 1.073 149 L CA 2.007 56.669 54.840 -0.296 0.000 0.745 149 L CB -0.682 41.068 42.059 -0.514 0.000 0.894 149 L HN 0.265 nan 8.230 nan 0.000 0.432 150 E N -0.813 119.401 120.200 0.024 0.000 2.118 150 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 150 E C 1.685 178.382 176.600 0.162 0.000 0.992 150 E CA 1.471 57.941 56.400 0.118 0.000 0.804 150 E CB -0.073 29.623 29.700 -0.008 0.000 0.741 150 E HN 0.542 nan 8.360 nan 0.000 0.458 151 D N -0.499 119.964 120.400 0.105 0.000 2.221 151 D HA -0.143 4.496 4.640 -0.000 0.000 0.204 151 D C 1.141 177.451 176.300 0.015 0.000 0.982 151 D CA 1.028 55.063 54.000 0.059 0.000 0.857 151 D CB -0.187 40.636 40.800 0.038 0.000 0.934 151 D HN 0.378 nan 8.370 nan 0.000 0.475 152 H N -1.761 117.322 119.070 0.022 0.000 2.539 152 H HA 0.126 4.682 4.556 -0.000 0.000 0.267 152 H C -0.229 175.108 175.328 0.015 0.000 0.982 152 H CA 0.013 56.058 56.048 -0.004 0.000 1.146 152 H CB -0.130 29.587 29.762 -0.075 0.000 1.382 152 H HN 0.138 nan 8.280 nan 0.000 0.577 153 Y N 0.604 120.995 120.300 0.152 0.000 2.304 153 Y HA 0.112 4.661 4.550 -0.000 0.000 0.327 153 Y C 0.703 176.747 175.900 0.241 0.000 1.209 153 Y CA -0.283 57.918 58.100 0.167 0.000 1.299 153 Y CB 0.557 39.050 38.460 0.056 0.000 1.249 153 Y HN 0.233 nan 8.280 nan 0.000 0.519 154 H N 1.804 120.982 119.070 0.179 0.000 2.620 154 H HA 0.236 4.792 4.556 -0.000 0.000 0.313 154 H C 0.414 175.802 175.328 0.100 0.000 1.075 154 H CA -0.076 56.038 56.048 0.111 0.000 1.397 154 H CB 1.481 31.310 29.762 0.112 0.000 1.446 154 H HN 0.959 nan 8.280 nan 0.000 0.493 155 A N 3.173 126.084 122.820 0.150 0.000 2.015 155 A HA -0.177 4.142 4.320 -0.000 0.000 0.219 155 A C 1.520 179.158 177.584 0.090 0.000 1.163 155 A CA 1.510 53.602 52.037 0.092 0.000 0.646 155 A CB -0.125 18.899 19.000 0.040 0.000 0.806 155 A HN 0.808 nan 8.150 nan 0.000 0.448 156 D N -1.018 119.449 120.400 0.111 0.000 2.368 156 D HA 0.167 4.807 4.640 -0.000 0.000 0.218 156 D C -0.154 176.215 176.300 0.114 0.000 1.112 156 D CA -0.125 53.931 54.000 0.093 0.000 0.834 156 D CB -0.348 40.496 40.800 0.074 0.000 0.953 156 D HN 0.081 nan 8.370 nan 0.000 0.505 157 V N 1.299 121.301 119.914 0.147 0.000 2.383 157 V HA 0.474 4.594 4.120 -0.000 0.000 0.275 157 V C 1.431 177.582 176.094 0.095 0.000 1.036 157 V CA -0.238 62.141 62.300 0.131 0.000 0.889 157 V CB 1.107 33.023 31.823 0.155 0.000 0.985 157 V HN 0.238 nan 8.190 nan 0.000 0.459 158 A N 4.105 126.967 122.820 0.071 0.000 1.969 158 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 158 A C 1.727 179.354 177.584 0.072 0.000 1.169 158 A CA 1.666 53.732 52.037 0.048 0.000 0.635 158 A CB -0.241 18.769 19.000 0.018 0.000 0.810 158 A HN 0.915 nan 8.150 nan 0.000 0.445 159 Y N -1.187 119.059 120.300 -0.090 0.000 2.569 159 Y HA 0.217 4.767 4.550 -0.000 0.000 0.278 159 Y C 0.762 176.492 175.900 -0.283 0.000 1.130 159 Y CA 0.397 58.387 58.100 -0.183 0.000 1.280 159 Y CB 0.263 38.463 38.460 -0.432 0.000 1.379 159 Y HN 0.345 nan 8.280 nan 0.000 0.508 160 H N 2.139 121.192 119.070 -0.028 0.000 3.220 160 H HA 0.185 4.741 4.556 -0.000 0.000 0.225 160 H C -0.797 174.549 175.328 0.030 0.000 1.869 160 H CA -0.074 55.884 56.048 -0.151 0.000 1.428 160 H CB -0.928 28.482 29.762 -0.587 0.000 1.792 160 H HN 0.404 nan 8.280 nan 0.000 0.595 161 N N -0.919 117.835 118.700 0.090 0.000 3.091 161 N HA 0.043 4.783 4.740 -0.000 0.000 0.329 161 N C 0.981 176.395 175.510 -0.159 0.000 1.430 161 N CA -0.975 52.154 53.050 0.131 0.000 0.755 161 N CB 0.360 38.899 38.487 0.087 0.000 1.626 161 N HN 0.105 nan 8.380 nan 0.000 0.614 162 N N 0.218 118.776 118.700 -0.238 0.000 2.272 162 N HA -0.153 4.587 4.740 -0.000 0.000 0.185 162 N C 1.148 176.447 175.510 -0.353 0.000 1.014 162 N CA 1.324 54.068 53.050 -0.509 0.000 0.870 162 N CB -0.542 37.806 38.487 -0.232 0.000 0.975 162 N HN 0.692 nan 8.380 nan 0.000 0.433 163 I N 0.268 120.734 120.570 -0.175 0.000 2.286 163 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 163 I C 2.617 178.698 176.117 -0.059 0.000 1.104 163 I CA 1.336 62.567 61.300 -0.115 0.000 1.397 163 I CB -0.561 37.399 38.000 -0.067 0.000 1.072 163 I HN 0.168 nan 8.210 nan 0.000 0.417 164 H N 1.662 120.621 119.070 -0.184 0.000 2.353 164 H HA -0.121 4.435 4.556 -0.000 0.000 0.300 164 H C 2.172 177.307 175.328 -0.321 0.000 1.090 164 H CA 1.762 57.563 56.048 -0.411 0.000 1.327 164 H CB -0.066 29.324 29.762 -0.621 0.000 1.383 164 H HN 0.266 nan 8.280 nan 0.000 0.508 165 A N 0.962 123.484 122.820 -0.497 0.000 1.883 165 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 165 A C 2.661 180.037 177.584 -0.347 0.000 1.186 165 A CA 1.990 53.736 52.037 -0.485 0.000 0.624 165 A CB -1.445 17.063 19.000 -0.820 0.000 0.822 165 A HN 0.644 nan 8.150 nan 0.000 0.444 166 A N -0.172 122.456 122.820 -0.321 0.000 1.933 166 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 166 A C 1.846 179.303 177.584 -0.213 0.000 1.175 166 A CA 2.194 54.097 52.037 -0.223 0.000 0.628 166 A CB -0.667 18.216 19.000 -0.194 0.000 0.814 166 A HN 0.570 nan 8.150 nan 0.000 0.444 167 D N -0.573 119.673 120.400 -0.258 0.000 2.117 167 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 167 D C 1.735 177.845 176.300 -0.317 0.000 0.982 167 D CA 1.509 55.346 54.000 -0.271 0.000 0.828 167 D CB -0.066 40.564 40.800 -0.283 0.000 0.967 167 D HN 0.148 nan 8.370 nan 0.000 0.464 168 V N -0.205 119.477 119.914 -0.386 0.000 2.453 168 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 168 V C 2.622 178.597 176.094 -0.198 0.000 1.048 168 V CA 1.050 63.146 62.300 -0.339 0.000 1.049 168 V CB -0.245 31.299 31.823 -0.465 0.000 0.672 168 V HN 0.142 nan 8.190 nan 0.000 0.457 169 V N -0.139 119.685 119.914 -0.150 0.000 2.255 169 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 169 V C 2.538 178.628 176.094 -0.007 0.000 1.051 169 V CA 2.370 64.637 62.300 -0.054 0.000 1.018 169 V CB -0.626 31.174 31.823 -0.037 0.000 0.641 169 V HN 0.558 nan 8.190 nan 0.000 0.445 170 Q N -0.297 119.474 119.800 -0.048 0.000 2.119 170 Q HA -0.159 4.181 4.340 -0.000 0.000 0.201 170 Q C 2.382 178.416 176.000 0.057 0.000 0.972 170 Q CA 2.027 57.835 55.803 0.009 0.000 0.847 170 Q CB -0.075 28.629 28.738 -0.057 0.000 0.903 170 Q HN 0.674 nan 8.270 nan 0.000 0.433 171 S N -0.040 115.626 115.700 -0.057 0.000 2.355 171 S HA -0.092 4.377 4.470 -0.000 0.000 0.222 171 S C 1.992 176.700 174.600 0.180 0.000 1.031 171 S CA 1.539 59.731 58.200 -0.013 0.000 0.993 171 S CB -0.424 62.646 63.200 -0.216 0.000 0.859 171 S HN 0.440 nan 8.310 nan 0.000 0.453 172 T N 0.966 115.558 114.554 0.064 0.000 2.684 172 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 172 T C 1.728 176.493 174.700 0.109 0.000 1.036 172 T CA 1.968 64.095 62.100 0.045 0.000 1.148 172 T CB -0.523 68.336 68.868 -0.015 0.000 0.863 172 T HN 0.630 nan 8.240 nan 0.000 0.436 173 H N 0.759 119.862 119.070 0.053 0.000 2.352 173 H HA -0.050 4.505 4.556 -0.000 0.000 0.299 173 H C 1.973 177.367 175.328 0.110 0.000 1.097 173 H CA 1.649 57.739 56.048 0.069 0.000 1.311 173 H CB -0.551 29.247 29.762 0.060 0.000 1.377 173 H HN 0.166 nan 8.280 nan 0.000 0.504 174 V N 0.659 120.610 119.914 0.061 0.000 2.358 174 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 174 V C 2.709 178.855 176.094 0.088 0.000 1.047 174 V CA 1.711 64.051 62.300 0.068 0.000 1.035 174 V CB -0.580 31.454 31.823 0.352 0.000 0.658 174 V HN 0.423 nan 8.190 nan 0.000 0.452 175 L N -0.747 120.573 121.223 0.161 0.000 2.131 175 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 175 L C 2.351 179.320 176.870 0.165 0.000 1.092 175 L CA 1.339 56.273 54.840 0.157 0.000 0.759 175 L CB -0.484 41.616 42.059 0.069 0.000 0.903 175 L HN 0.311 nan 8.230 nan 0.000 0.435 176 L N -0.983 120.292 121.223 0.088 0.000 2.201 176 L HA -0.131 4.208 4.340 -0.000 0.000 0.212 176 L C 2.215 179.134 176.870 0.081 0.000 1.105 176 L CA 0.732 55.630 54.840 0.097 0.000 0.775 176 L CB -0.209 41.876 42.059 0.043 0.000 0.913 176 L HN 0.150 nan 8.230 nan 0.000 0.440 177 S N -1.677 114.023 115.700 -0.000 0.000 2.593 177 S HA -0.027 4.442 4.470 -0.000 0.000 0.217 177 S C 0.931 175.543 174.600 0.021 0.000 0.966 177 S CA 0.048 58.237 58.200 -0.018 0.000 0.914 177 S CB -0.219 62.919 63.200 -0.105 0.000 0.776 177 S HN 0.318 nan 8.310 nan 0.000 0.523 178 T N 3.487 118.079 114.554 0.065 0.000 2.902 178 T HA 0.082 4.432 4.350 -0.000 0.000 0.301 178 T C -1.657 173.057 174.700 0.023 0.000 1.012 178 T CA -1.435 60.697 62.100 0.054 0.000 1.151 178 T CB 0.673 69.607 68.868 0.110 0.000 0.946 178 T HN 0.015 nan 8.240 nan 0.000 0.542 179 P HA -0.112 nan 4.420 nan 0.000 0.217 179 P C 1.133 178.414 177.300 -0.032 0.000 1.151 179 P CA 1.202 64.290 63.100 -0.020 0.000 0.849 179 P CB 0.003 31.683 31.700 -0.033 0.000 0.787 180 A N -1.387 121.405 122.820 -0.047 0.000 2.172 180 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 180 A C 1.798 179.338 177.584 -0.073 0.000 1.154 180 A CA 1.079 53.072 52.037 -0.073 0.000 0.701 180 A CB -1.181 17.752 19.000 -0.111 0.000 0.789 180 A HN 0.200 nan 8.150 nan 0.000 0.465 181 L N -0.662 120.543 121.223 -0.029 0.000 2.857 181 L HA 0.194 4.534 4.340 -0.000 0.000 0.249 181 L C 0.582 177.445 176.870 -0.010 0.000 1.172 181 L CA -0.298 54.530 54.840 -0.019 0.000 0.980 181 L CB 0.120 42.255 42.059 0.126 0.000 1.299 181 L HN 0.375 nan 8.230 nan 0.000 0.535 182 E N 1.504 121.695 120.200 -0.015 0.000 2.480 182 E HA 0.097 4.447 4.350 -0.000 0.000 0.258 182 E C 1.131 177.715 176.600 -0.027 0.000 0.984 182 E CA 0.757 57.153 56.400 -0.006 0.000 0.930 182 E CB 0.545 30.238 29.700 -0.012 0.000 0.936 182 E HN 0.318 nan 8.360 nan 0.000 0.466 183 A N 2.870 125.687 122.820 -0.006 0.000 2.945 183 A HA -0.239 4.081 4.320 -0.000 0.000 0.263 183 A C 1.166 178.713 177.584 -0.062 0.000 1.293 183 A CA 1.156 53.184 52.037 -0.016 0.000 0.944 183 A CB -2.037 16.950 19.000 -0.023 0.000 1.093 183 A HN 0.483 nan 8.150 nan 0.000 0.786 184 V N -1.741 118.095 119.914 -0.131 0.000 2.407 184 V HA 0.066 4.186 4.120 -0.000 0.000 0.245 184 V C 1.240 177.099 176.094 -0.392 0.000 1.041 184 V CA 1.881 63.983 62.300 -0.330 0.000 1.040 184 V CB -0.414 31.085 31.823 -0.541 0.000 0.671 184 V HN 0.521 nan 8.190 nan 0.000 0.455 185 F N 0.716 120.680 119.950 0.024 0.000 2.397 185 F HA 0.465 4.992 4.527 -0.001 0.000 0.331 185 F C 1.021 176.847 175.800 0.044 0.000 1.090 185 F CA -0.941 57.081 58.000 0.037 0.000 1.065 185 F CB 0.780 39.807 39.000 0.046 0.000 1.184 185 F HN -0.022 nan 8.300 nan 0.000 0.499 186 T N -2.124 112.587 114.554 0.261 0.000 2.788 186 T HA 0.109 4.459 4.350 -0.000 0.000 0.287 186 T C 0.800 175.616 174.700 0.193 0.000 1.007 186 T CA -0.717 61.488 62.100 0.176 0.000 1.005 186 T CB 0.744 69.705 68.868 0.155 0.000 1.012 186 T HN 0.509 nan 8.240 nan 0.000 0.530 187 D N -0.053 120.452 120.400 0.175 0.000 2.144 187 D HA -0.075 4.565 4.640 -0.000 0.000 0.199 187 D C 1.878 178.409 176.300 0.384 0.000 0.984 187 D CA 0.727 54.870 54.000 0.238 0.000 0.834 187 D CB -0.202 40.671 40.800 0.122 0.000 0.955 187 D HN 0.387 nan 8.370 nan 0.000 0.465 188 L N 1.167 122.611 121.223 0.367 0.000 2.141 188 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 188 L C 1.974 178.878 176.870 0.057 0.000 1.094 188 L CA 1.551 56.500 54.840 0.182 0.000 0.763 188 L CB -0.202 41.944 42.059 0.146 0.000 0.908 188 L HN -0.091 nan 8.230 nan 0.000 0.437 189 E N -0.587 119.680 120.200 0.113 0.000 2.106 189 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 189 E C 2.247 178.839 176.600 -0.013 0.000 0.984 189 E CA 1.429 57.869 56.400 0.067 0.000 0.806 189 E CB -0.124 29.676 29.700 0.166 0.000 0.750 189 E HN 0.517 nan 8.360 nan 0.000 0.458 190 I N 0.675 121.268 120.570 0.040 0.000 2.179 190 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 190 I C 2.392 178.510 176.117 0.002 0.000 1.088 190 I CA 0.549 61.858 61.300 0.014 0.000 1.357 190 I CB -0.122 37.924 38.000 0.076 0.000 1.051 190 I HN 0.147 nan 8.210 nan 0.000 0.409 191 L N 1.145 122.366 121.223 -0.004 0.000 2.042 191 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 191 L C 2.549 179.438 176.870 0.031 0.000 1.076 191 L CA 2.184 56.989 54.840 -0.059 0.000 0.749 191 L CB -0.793 41.110 42.059 -0.260 0.000 0.893 191 L HN 0.207 nan 8.230 nan 0.000 0.432 192 A N -0.511 122.302 122.820 -0.012 0.000 1.883 192 A HA -0.135 4.184 4.320 -0.000 0.000 0.217 192 A C 2.455 180.101 177.584 0.104 0.000 1.186 192 A CA 2.024 54.088 52.037 0.046 0.000 0.624 192 A CB -1.251 17.756 19.000 0.010 0.000 0.822 192 A HN 0.586 nan 8.150 nan 0.000 0.444 193 A N -0.306 122.527 122.820 0.022 0.000 1.902 193 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 193 A C 2.136 179.751 177.584 0.051 0.000 1.181 193 A CA 1.517 53.550 52.037 -0.008 0.000 0.623 193 A CB -0.558 18.377 19.000 -0.109 0.000 0.818 193 A HN 0.504 nan 8.150 nan 0.000 0.443 194 I N -2.120 118.511 120.570 0.102 0.000 2.286 194 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 194 I C 2.336 178.603 176.117 0.251 0.000 1.104 194 I CA 1.345 62.743 61.300 0.163 0.000 1.397 194 I CB -0.326 37.781 38.000 0.178 0.000 1.072 194 I HN 0.424 nan 8.210 nan 0.000 0.417 195 F N 1.931 121.988 119.950 0.178 0.000 2.134 195 F HA -0.217 4.310 4.527 -0.001 0.000 0.299 195 F C 2.473 178.346 175.800 0.122 0.000 1.097 195 F CA 1.382 59.509 58.000 0.212 0.000 1.264 195 F CB -0.337 38.829 39.000 0.277 0.000 1.001 195 F HN -0.002 nan 8.300 nan 0.000 0.479 196 A N -0.487 122.408 122.820 0.125 0.000 1.883 196 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 196 A C 2.374 179.940 177.584 -0.029 0.000 1.186 196 A CA 2.116 54.152 52.037 -0.001 0.000 0.624 196 A CB -1.329 17.708 19.000 0.063 0.000 0.822 196 A HN 0.430 nan 8.150 nan 0.000 0.444 197 S N -0.166 115.527 115.700 -0.012 0.000 2.370 197 S HA -0.083 4.387 4.470 -0.000 0.000 0.226 197 S C 2.266 176.907 174.600 0.068 0.000 1.033 197 S CA 1.262 59.444 58.200 -0.029 0.000 1.011 197 S CB -0.465 62.698 63.200 -0.063 0.000 0.852 197 S HN 0.814 nan 8.310 nan 0.000 0.457 198 A N 1.645 124.456 122.820 -0.014 0.000 1.930 198 A HA 0.003 4.322 4.320 -0.000 0.000 0.217 198 A C 2.059 179.627 177.584 -0.028 0.000 1.175 198 A CA 1.397 53.411 52.037 -0.040 0.000 0.627 198 A CB -0.657 18.314 19.000 -0.048 0.000 0.815 198 A HN 0.689 nan 8.150 nan 0.000 0.443 199 I N -3.037 117.429 120.570 -0.173 0.000 3.883 199 I HA 0.049 4.219 4.170 -0.000 0.000 0.326 199 I C 1.931 177.973 176.117 -0.124 0.000 1.283 199 I CA 0.727 61.911 61.300 -0.193 0.000 1.161 199 I CB -0.537 37.183 38.000 -0.467 0.000 1.012 199 I HN 0.486 nan 8.210 nan 0.000 0.421 200 H N 0.662 119.675 119.070 -0.095 0.000 2.489 200 H HA -0.114 4.442 4.556 -0.001 0.000 0.295 200 H C 0.086 175.282 175.328 -0.219 0.000 1.082 200 H CA 1.490 57.496 56.048 -0.071 0.000 1.295 200 H CB -0.193 29.556 29.762 -0.022 0.000 1.380 200 H HN 0.401 nan 8.280 nan 0.000 0.548 201 D N 1.083 120.947 120.400 -0.892 0.000 2.599 201 D HA 0.128 4.768 4.640 -0.000 0.000 0.249 201 D C -0.219 175.546 176.300 -0.892 0.000 1.313 201 D CA -0.289 53.031 54.000 -1.134 0.000 0.815 201 D CB 0.810 41.361 40.800 -0.416 0.000 1.077 201 D HN 0.112 nan 8.370 nan 0.000 0.492 202 V N 1.373 120.774 119.914 -0.855 0.000 2.673 202 V HA 0.012 4.132 4.120 -0.000 0.000 0.303 202 V C 0.704 176.578 176.094 -0.366 0.000 1.046 202 V CA 0.740 62.392 62.300 -1.079 0.000 1.126 202 V CB 0.853 32.249 31.823 -0.712 0.000 0.934 202 V HN 0.353 nan 8.190 nan 0.000 0.487 203 D N 3.074 123.293 120.400 -0.302 0.000 2.981 203 D HA -0.213 4.426 4.640 -0.000 0.000 0.223 203 D C 0.143 176.442 176.300 -0.001 0.000 1.151 203 D CA 1.210 55.253 54.000 0.072 0.000 0.827 203 D CB -1.555 39.379 40.800 0.223 0.000 1.101 203 D HN 0.878 nan 8.370 nan 0.000 0.426 204 H N 0.183 119.143 119.070 -0.184 0.000 2.929 204 H HA 0.148 4.704 4.556 -0.000 0.000 0.317 204 H C -1.496 173.589 175.328 -0.404 0.000 1.031 204 H CA -0.353 55.643 56.048 -0.087 0.000 1.466 204 H CB 1.261 31.004 29.762 -0.032 0.000 1.482 204 H HN 0.122 nan 8.280 nan 0.000 0.561 205 P HA 0.077 nan 4.420 nan 0.000 0.249 205 P C 0.622 177.999 177.300 0.128 0.000 1.229 205 P CA 1.123 64.205 63.100 -0.031 0.000 0.788 205 P CB 0.496 32.209 31.700 0.022 0.000 1.072 206 G N -0.217 108.799 108.800 0.359 0.000 2.132 206 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.234 206 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.234 206 G C 0.006 175.000 174.900 0.157 0.000 0.989 206 G CA 0.072 45.318 45.100 0.243 0.000 0.676 206 G HN 0.561 nan 8.290 nan 0.000 0.522 207 V N -2.034 117.959 119.914 0.132 0.000 2.962 207 V HA 0.954 5.073 4.120 -0.000 0.000 0.313 207 V C 0.539 176.683 176.094 0.084 0.000 1.099 207 V CA -0.155 62.128 62.300 -0.029 0.000 0.971 207 V CB 1.568 33.175 31.823 -0.360 0.000 1.028 207 V HN 1.438 nan 8.190 nan 0.000 0.430 208 S N 1.796 117.549 115.700 0.088 0.000 2.624 208 S HA 0.267 4.736 4.470 -0.000 0.000 0.263 208 S C 0.810 175.464 174.600 0.090 0.000 1.287 208 S CA -0.045 58.212 58.200 0.094 0.000 0.990 208 S CB 0.587 63.823 63.200 0.061 0.000 0.950 208 S HN 0.815 nan 8.310 nan 0.000 0.561 209 N N 0.869 119.596 118.700 0.045 0.000 2.094 209 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 209 N C 1.735 177.274 175.510 0.049 0.000 1.023 209 N CA 1.668 54.734 53.050 0.027 0.000 0.857 209 N CB -0.781 37.715 38.487 0.015 0.000 1.013 209 N HN 0.774 nan 8.380 nan 0.000 0.426 210 Q N 0.010 119.844 119.800 0.057 0.000 2.084 210 Q HA -0.036 4.304 4.340 -0.000 0.000 0.202 210 Q C 1.868 177.906 176.000 0.063 0.000 0.978 210 Q CA 1.141 56.970 55.803 0.044 0.000 0.844 210 Q CB -0.565 28.191 28.738 0.030 0.000 0.898 210 Q HN 0.412 nan 8.270 nan 0.000 0.426 211 F N -0.150 119.784 119.950 -0.026 0.000 2.102 211 F HA -0.163 4.364 4.527 0.000 0.000 0.298 211 F C 1.544 177.334 175.800 -0.017 0.000 1.105 211 F CA 1.378 59.367 58.000 -0.018 0.000 1.239 211 F CB -0.156 38.839 39.000 -0.009 0.000 0.991 211 F HN 0.097 nan 8.300 nan 0.000 0.474 212 L N -0.122 121.192 121.223 0.151 0.000 2.083 212 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 212 L C 2.407 179.239 176.870 -0.063 0.000 1.083 212 L CA 1.298 56.161 54.840 0.039 0.000 0.752 212 L CB -0.627 41.469 42.059 0.062 0.000 0.899 212 L HN 0.224 nan 8.230 nan 0.000 0.433 213 I N -0.320 120.222 120.570 -0.047 0.000 2.233 213 I HA -0.226 3.944 4.170 -0.000 0.000 0.243 213 I C 2.053 178.112 176.117 -0.097 0.000 1.093 213 I CA 0.933 62.200 61.300 -0.053 0.000 1.380 213 I CB -0.314 37.671 38.000 -0.025 0.000 1.067 213 I HN 0.292 nan 8.210 nan 0.000 0.413 214 N N 0.334 118.952 118.700 -0.137 0.000 2.309 214 N HA -0.116 4.624 4.740 -0.000 0.000 0.182 214 N C 1.631 177.003 175.510 -0.229 0.000 1.018 214 N CA 1.773 54.725 53.050 -0.164 0.000 0.876 214 N CB -0.437 37.953 38.487 -0.161 0.000 0.972 214 N HN 0.443 nan 8.380 nan 0.000 0.434 215 T N -2.194 112.158 114.554 -0.337 0.000 3.122 215 T HA 0.128 4.478 4.350 -0.000 0.000 0.250 215 T C 0.179 174.769 174.700 -0.183 0.000 1.067 215 T CA -0.455 61.447 62.100 -0.331 0.000 0.966 215 T CB -0.175 68.350 68.868 -0.571 0.000 1.002 215 T HN 0.049 nan 8.240 nan 0.000 0.542 216 N N 2.247 120.866 118.700 -0.135 0.000 2.727 216 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 216 N C 0.071 175.538 175.510 -0.070 0.000 1.048 216 N CA 1.027 54.026 53.050 -0.084 0.000 0.714 216 N CB -1.840 36.606 38.487 -0.069 0.000 0.959 216 N HN 0.892 nan 8.380 nan 0.000 0.544 217 S N -0.831 114.827 115.700 -0.071 0.000 2.584 217 S HA 0.169 4.638 4.470 -0.000 0.000 0.270 217 S C 1.377 175.953 174.600 -0.040 0.000 1.346 217 S CA -0.501 57.673 58.200 -0.043 0.000 1.018 217 S CB 1.711 64.898 63.200 -0.021 0.000 0.899 217 S HN 0.106 nan 8.310 nan 0.000 0.542 218 E N 0.847 121.024 120.200 -0.037 0.000 2.118 218 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 218 E C 1.859 178.417 176.600 -0.070 0.000 0.992 218 E CA 1.102 57.471 56.400 -0.052 0.000 0.804 218 E CB -0.498 29.174 29.700 -0.047 0.000 0.741 218 E HN 0.709 nan 8.360 nan 0.000 0.458 219 L N 0.180 121.366 121.223 -0.062 0.000 2.056 219 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 219 L C 2.480 179.369 176.870 0.032 0.000 1.078 219 L CA 1.192 56.009 54.840 -0.039 0.000 0.749 219 L CB -0.422 41.593 42.059 -0.073 0.000 0.901 219 L HN 0.066 nan 8.230 nan 0.000 0.433 220 A N -0.365 122.461 122.820 0.009 0.000 1.969 220 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 220 A C 2.230 179.814 177.584 0.001 0.000 1.169 220 A CA 1.243 53.294 52.037 0.022 0.000 0.635 220 A CB -0.555 18.441 19.000 -0.007 0.000 0.810 220 A HN 0.358 nan 8.150 nan 0.000 0.445 221 L N -1.783 119.419 121.223 -0.036 0.000 2.093 221 L HA -0.152 4.187 4.340 -0.000 0.000 0.208 221 L C 2.710 179.523 176.870 -0.094 0.000 1.085 221 L CA 1.573 56.381 54.840 -0.053 0.000 0.755 221 L CB -0.293 41.732 42.059 -0.057 0.000 0.904 221 L HN 0.496 nan 8.230 nan 0.000 0.435 222 M N -1.047 118.454 119.600 -0.166 0.000 2.117 222 M HA -0.216 4.264 4.480 -0.000 0.000 0.262 222 M C 1.241 177.291 176.300 -0.417 0.000 1.065 222 M CA 1.965 57.055 55.300 -0.351 0.000 1.114 222 M CB -0.196 32.070 32.600 -0.556 0.000 1.361 222 M HN 0.101 nan 8.290 nan 0.000 0.408 223 Y N 0.425 120.714 120.300 -0.018 0.000 2.555 223 Y HA 0.341 4.891 4.550 -0.000 0.000 0.259 223 Y C 0.328 176.222 175.900 -0.010 0.000 1.179 223 Y CA -0.718 57.376 58.100 -0.010 0.000 1.230 223 Y CB -0.456 37.995 38.460 -0.015 0.000 1.146 223 Y HN 0.302 nan 8.280 nan 0.000 0.526 224 N N 1.433 120.180 118.700 0.080 0.000 2.727 224 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 224 N C -0.623 174.919 175.510 0.053 0.000 1.048 224 N CA 1.362 54.442 53.050 0.050 0.000 0.714 224 N CB -1.083 37.431 38.487 0.044 0.000 0.959 224 N HN 0.468 nan 8.380 nan 0.000 0.544 225 D N -2.168 118.265 120.400 0.055 0.000 3.070 225 D HA -0.180 4.459 4.640 -0.000 0.000 0.220 225 D C 0.052 176.374 176.300 0.037 0.000 1.176 225 D CA 1.754 55.776 54.000 0.037 0.000 0.924 225 D CB -1.309 39.501 40.800 0.017 0.000 1.124 225 D HN 0.594 nan 8.370 nan 0.000 0.411 226 S N -0.396 115.336 115.700 0.055 0.000 2.498 226 S HA 0.418 4.887 4.470 -0.000 0.000 0.324 226 S C 0.257 174.862 174.600 0.008 0.000 1.071 226 S CA 0.238 58.460 58.200 0.036 0.000 1.113 226 S CB 0.992 64.220 63.200 0.046 0.000 0.976 226 S HN 0.188 nan 8.310 nan 0.000 0.462 227 S N 3.027 118.719 115.700 -0.013 0.000 3.447 227 S HA -0.137 4.333 4.470 -0.000 0.000 0.371 227 S C 1.296 175.814 174.600 -0.136 0.000 0.951 227 S CA 0.548 58.717 58.200 -0.052 0.000 1.269 227 S CB -1.961 61.211 63.200 -0.047 0.000 0.919 227 S HN 0.709 nan 8.310 nan 0.000 0.516 228 V N 0.717 120.574 119.914 -0.095 0.000 2.233 228 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 228 V C 2.265 178.198 176.094 -0.268 0.000 1.050 228 V CA 2.520 64.754 62.300 -0.111 0.000 1.010 228 V CB -0.488 31.331 31.823 -0.007 0.000 0.637 228 V HN 0.687 nan 8.190 nan 0.000 0.444 229 L N -0.550 120.516 121.223 -0.261 0.000 2.046 229 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 229 L C 2.616 179.056 176.870 -0.716 0.000 1.077 229 L CA 1.555 56.105 54.840 -0.483 0.000 0.747 229 L CB -0.566 41.259 42.059 -0.390 0.000 0.896 229 L HN 0.330 nan 8.230 nan 0.000 0.432 230 E N -0.153 119.851 120.200 -0.326 0.000 2.106 230 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 230 E C 1.978 178.458 176.600 -0.200 0.000 0.984 230 E CA 0.825 57.151 56.400 -0.123 0.000 0.806 230 E CB -0.222 29.490 29.700 0.021 0.000 0.750 230 E HN 0.349 nan 8.360 nan 0.000 0.458 231 N N -0.053 118.428 118.700 -0.365 0.000 2.166 231 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 231 N C 1.769 177.022 175.510 -0.428 0.000 1.019 231 N CA 1.171 53.935 53.050 -0.476 0.000 0.856 231 N CB -0.204 37.692 38.487 -0.984 0.000 0.993 231 N HN 0.260 nan 8.380 nan 0.000 0.426 232 H N 0.868 119.578 119.070 -0.601 0.000 2.357 232 H HA -0.043 4.513 4.556 -0.001 0.000 0.301 232 H C 1.811 177.064 175.328 -0.126 0.000 1.082 232 H CA 1.706 57.605 56.048 -0.249 0.000 1.342 232 H CB -0.122 29.514 29.762 -0.210 0.000 1.389 232 H HN 0.278 nan 8.280 nan 0.000 0.511 233 H N 0.003 118.962 119.070 -0.184 0.000 2.352 233 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 233 H C 2.632 177.836 175.328 -0.207 0.000 1.097 233 H CA 1.467 57.376 56.048 -0.231 0.000 1.311 233 H CB -0.601 29.078 29.762 -0.139 0.000 1.377 233 H HN 0.347 nan 8.280 nan 0.000 0.504 234 L N 0.155 121.374 121.223 -0.008 0.000 1.994 234 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 234 L C 2.893 179.829 176.870 0.109 0.000 1.071 234 L CA 1.138 55.980 54.840 0.004 0.000 0.745 234 L CB -0.555 41.589 42.059 0.141 0.000 0.892 234 L HN 0.233 nan 8.230 nan 0.000 0.431 235 A N -0.537 122.355 122.820 0.120 0.000 1.908 235 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 235 A C 2.312 179.956 177.584 0.100 0.000 1.181 235 A CA 2.025 54.172 52.037 0.184 0.000 0.627 235 A CB -0.876 18.245 19.000 0.203 0.000 0.818 235 A HN 0.215 nan 8.150 nan 0.000 0.445 236 V N -0.200 119.665 119.914 -0.081 0.000 2.307 236 V HA -0.140 3.980 4.120 -0.000 0.000 0.245 236 V C 2.851 178.907 176.094 -0.063 0.000 1.045 236 V CA 1.891 64.120 62.300 -0.119 0.000 1.024 236 V CB -1.503 30.159 31.823 -0.268 0.000 0.651 236 V HN 0.609 nan 8.190 nan 0.000 0.449 237 G N -0.672 108.068 108.800 -0.099 0.000 2.442 237 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 237 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 237 G C 1.441 176.421 174.900 0.132 0.000 1.141 237 G CA 0.933 45.985 45.100 -0.080 0.000 0.763 237 G HN 0.445 nan 8.290 nan 0.000 0.554 238 F N 0.830 120.912 119.950 0.219 0.000 2.187 238 F HA 0.164 4.690 4.527 -0.000 0.000 0.295 238 F C 2.475 178.373 175.800 0.164 0.000 1.091 238 F CA 1.176 59.317 58.000 0.235 0.000 1.308 238 F CB -0.311 38.791 39.000 0.170 0.000 1.030 238 F HN 0.062 nan 8.300 nan 0.000 0.487 239 K N 1.009 121.583 120.400 0.290 0.000 2.103 239 K HA -0.121 4.198 4.320 -0.000 0.000 0.207 239 K C 1.794 178.479 176.600 0.143 0.000 1.048 239 K CA 1.396 57.787 56.287 0.173 0.000 0.930 239 K CB -0.631 31.934 32.500 0.109 0.000 0.716 239 K HN 0.276 nan 8.250 nan 0.000 0.444 240 L N 0.470 121.777 121.223 0.141 0.000 2.362 240 L HA -0.093 4.247 4.340 -0.000 0.000 0.219 240 L C 1.945 178.994 176.870 0.298 0.000 1.134 240 L CA 0.547 55.465 54.840 0.131 0.000 0.807 240 L CB -0.350 41.702 42.059 -0.012 0.000 0.927 240 L HN 0.179 nan 8.230 nan 0.000 0.447 241 L N -0.676 120.734 121.223 0.312 0.000 2.275 241 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 241 L C 2.253 179.186 176.870 0.104 0.000 1.119 241 L CA 0.986 55.912 54.840 0.143 0.000 0.790 241 L CB -0.361 41.746 42.059 0.080 0.000 0.919 241 L HN 0.372 nan 8.230 nan 0.000 0.443 242 Q N -0.623 119.246 119.800 0.115 0.000 2.451 242 Q HA 0.019 4.359 4.340 -0.000 0.000 0.206 242 Q C 0.239 176.279 176.000 0.067 0.000 0.947 242 Q CA 0.065 55.915 55.803 0.079 0.000 0.937 242 Q CB 0.287 29.070 28.738 0.075 0.000 1.025 242 Q HN 0.402 nan 8.270 nan 0.000 0.511 243 E N 1.571 121.819 120.200 0.079 0.000 2.392 243 E HA 0.013 4.363 4.350 -0.000 0.000 0.256 243 E C -0.371 176.262 176.600 0.054 0.000 1.145 243 E CA -0.062 56.375 56.400 0.062 0.000 0.929 243 E CB 0.482 30.219 29.700 0.061 0.000 0.998 243 E HN 0.155 nan 8.360 nan 0.000 0.442 244 E N 1.420 121.645 120.200 0.042 0.000 2.480 244 E HA -0.152 4.197 4.350 -0.000 0.000 0.258 244 E C -0.067 176.553 176.600 0.032 0.000 0.984 244 E CA 0.179 56.599 56.400 0.032 0.000 0.930 244 E CB 0.054 29.769 29.700 0.026 0.000 0.936 244 E HN 0.415 nan 8.360 nan 0.000 0.466 245 N N 2.875 121.590 118.700 0.026 0.000 2.735 245 N HA -0.218 4.522 4.740 -0.000 0.000 0.248 245 N C -0.742 174.786 175.510 0.030 0.000 1.083 245 N CA 0.917 53.979 53.050 0.020 0.000 0.703 245 N CB -1.443 37.053 38.487 0.014 0.000 1.005 245 N HN 0.467 nan 8.380 nan 0.000 0.550 246 C N -1.225 118.102 119.300 0.044 0.000 3.392 246 C HA 0.253 4.713 4.460 -0.000 0.000 0.301 246 C C 0.616 175.588 174.990 -0.030 0.000 1.354 246 C CA -0.535 58.538 59.018 0.090 0.000 1.732 246 C CB -0.405 27.450 27.740 0.192 0.000 2.269 246 C HN 0.518 nan 8.230 nan 0.000 0.673 247 D N 2.146 122.508 120.400 -0.062 0.000 2.470 247 D HA 0.114 4.754 4.640 -0.000 0.000 0.226 247 D C 1.314 177.472 176.300 -0.236 0.000 1.196 247 D CA -0.135 53.781 54.000 -0.140 0.000 0.979 247 D CB -0.071 40.703 40.800 -0.044 0.000 1.059 247 D HN 0.605 nan 8.370 nan 0.000 0.515 248 I N -0.849 119.416 120.570 -0.508 0.000 2.916 248 I HA -0.040 4.130 4.170 -0.000 0.000 0.267 248 I C 0.427 176.233 176.117 -0.518 0.000 1.263 248 I CA 0.644 61.614 61.300 -0.549 0.000 1.471 248 I CB -0.306 37.260 38.000 -0.725 0.000 1.089 248 I HN 0.021 nan 8.210 nan 0.000 0.468 249 F N 2.147 122.008 119.950 -0.149 0.000 2.641 249 F HA 0.190 4.717 4.527 -0.000 0.000 0.302 249 F C 2.316 178.078 175.800 -0.063 0.000 1.098 249 F CA -0.555 57.365 58.000 -0.133 0.000 1.318 249 F CB -0.715 38.159 39.000 -0.209 0.000 1.035 249 F HN 0.218 nan 8.300 nan 0.000 0.551 250 Q N -0.035 119.803 119.800 0.063 0.000 2.234 250 Q HA -0.200 4.139 4.340 -0.000 0.000 0.206 250 Q C 0.687 176.729 176.000 0.070 0.000 0.980 250 Q CA 1.771 57.606 55.803 0.054 0.000 0.869 250 Q CB -0.384 28.368 28.738 0.022 0.000 0.912 250 Q HN 0.251 nan 8.270 nan 0.000 0.436 251 N N -0.063 118.694 118.700 0.095 0.000 2.230 251 N HA 0.173 4.913 4.740 -0.000 0.000 0.202 251 N C -0.616 174.973 175.510 0.131 0.000 1.119 251 N CA -0.035 53.075 53.050 0.101 0.000 0.851 251 N CB 0.414 38.962 38.487 0.101 0.000 0.990 251 N HN 0.126 nan 8.380 nan 0.000 0.497 252 L N 1.053 122.362 121.223 0.143 0.000 2.436 252 L HA 0.152 4.492 4.340 -0.000 0.000 0.265 252 L C 1.442 178.357 176.870 0.075 0.000 1.168 252 L CA -0.031 54.890 54.840 0.135 0.000 0.815 252 L CB 0.507 42.609 42.059 0.073 0.000 1.109 252 L HN 0.094 nan 8.230 nan 0.000 0.462 253 T N -1.472 113.120 114.554 0.063 0.000 2.766 253 T HA 0.182 4.532 4.350 -0.000 0.000 0.295 253 T C 1.119 175.823 174.700 0.006 0.000 1.024 253 T CA -0.491 61.628 62.100 0.032 0.000 1.018 253 T CB 0.499 69.385 68.868 0.030 0.000 1.002 253 T HN 0.532 nan 8.240 nan 0.000 0.532 254 K N 0.402 120.800 120.400 -0.003 0.000 2.063 254 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 254 K C 2.453 179.032 176.600 -0.036 0.000 1.048 254 K CA 1.513 57.787 56.287 -0.021 0.000 0.928 254 K CB -0.146 32.344 32.500 -0.018 0.000 0.713 254 K HN 0.559 nan 8.250 nan 0.000 0.442 255 K N 0.826 121.210 120.400 -0.026 0.000 2.097 255 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 255 K C 2.262 178.836 176.600 -0.044 0.000 1.050 255 K CA 1.307 57.573 56.287 -0.034 0.000 0.938 255 K CB 0.029 32.517 32.500 -0.021 0.000 0.718 255 K HN 0.203 nan 8.250 nan 0.000 0.442 256 Q N 0.170 119.953 119.800 -0.029 0.000 2.084 256 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 256 Q C 2.113 178.038 176.000 -0.124 0.000 0.978 256 Q CA 1.377 57.156 55.803 -0.041 0.000 0.844 256 Q CB 0.004 28.753 28.738 0.018 0.000 0.898 256 Q HN 0.222 nan 8.270 nan 0.000 0.426 257 R N 0.329 120.754 120.500 -0.124 0.000 2.081 257 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 257 R C 2.342 178.533 176.300 -0.180 0.000 1.131 257 R CA 1.466 57.454 56.100 -0.187 0.000 0.960 257 R CB -0.185 30.044 30.300 -0.117 0.000 0.856 257 R HN 0.316 nan 8.270 nan 0.000 0.436 258 Q N 0.140 119.864 119.800 -0.128 0.000 2.050 258 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 258 Q C 2.132 178.059 176.000 -0.121 0.000 0.980 258 Q CA 1.926 57.656 55.803 -0.121 0.000 0.840 258 Q CB -0.061 28.621 28.738 -0.093 0.000 0.898 258 Q HN 0.219 nan 8.270 nan 0.000 0.424 259 S N -0.002 115.632 115.700 -0.111 0.000 2.356 259 S HA -0.152 4.317 4.470 -0.000 0.000 0.223 259 S C 1.918 176.469 174.600 -0.083 0.000 1.032 259 S CA 1.119 59.261 58.200 -0.097 0.000 1.005 259 S CB -0.360 62.798 63.200 -0.070 0.000 0.867 259 S HN 0.454 nan 8.310 nan 0.000 0.449 260 L N 2.169 123.305 121.223 -0.144 0.000 2.012 260 L HA -0.019 4.320 4.340 -0.000 0.000 0.210 260 L C 2.490 179.302 176.870 -0.096 0.000 1.073 260 L CA 2.254 56.979 54.840 -0.192 0.000 0.748 260 L CB -0.779 41.007 42.059 -0.454 0.000 0.891 260 L HN 0.329 nan 8.230 nan 0.000 0.431 261 R N -0.271 120.156 120.500 -0.121 0.000 2.083 261 R HA -0.260 4.080 4.340 -0.000 0.000 0.237 261 R C 2.490 178.818 176.300 0.048 0.000 1.137 261 R CA 2.177 58.244 56.100 -0.055 0.000 0.951 261 R CB -0.333 29.810 30.300 -0.262 0.000 0.851 261 R HN 0.427 nan 8.270 nan 0.000 0.434 262 K N 0.047 120.445 120.400 -0.004 0.000 2.026 262 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 262 K C 2.151 178.832 176.600 0.134 0.000 1.048 262 K CA 1.944 58.254 56.287 0.039 0.000 0.929 262 K CB -0.060 32.422 32.500 -0.031 0.000 0.713 262 K HN 0.214 nan 8.250 nan 0.000 0.439 263 M N 0.230 119.918 119.600 0.147 0.000 2.117 263 M HA -0.161 4.319 4.480 -0.000 0.000 0.262 263 M C 2.147 178.545 176.300 0.162 0.000 1.065 263 M CA 1.268 56.685 55.300 0.196 0.000 1.114 263 M CB -0.101 32.599 32.600 0.166 0.000 1.361 263 M HN 0.021 nan 8.290 nan 0.000 0.408 264 V N 0.716 120.746 119.914 0.193 0.000 2.343 264 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 264 V C 2.199 178.430 176.094 0.229 0.000 1.051 264 V CA 1.681 64.124 62.300 0.238 0.000 1.036 264 V CB -0.531 31.520 31.823 0.380 0.000 0.654 264 V HN 0.411 nan 8.190 nan 0.000 0.451 265 I N 0.111 120.849 120.570 0.280 0.000 2.179 265 I HA -0.247 3.922 4.170 -0.000 0.000 0.242 265 I C 2.311 178.515 176.117 0.145 0.000 1.088 265 I CA 1.713 63.151 61.300 0.230 0.000 1.357 265 I CB -0.519 37.605 38.000 0.206 0.000 1.051 265 I HN 0.304 nan 8.210 nan 0.000 0.409 266 D N 0.825 121.307 120.400 0.136 0.000 2.149 266 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 266 D C 2.204 178.544 176.300 0.066 0.000 0.990 266 D CA 1.411 55.472 54.000 0.103 0.000 0.839 266 D CB -0.150 40.728 40.800 0.130 0.000 0.948 266 D HN 0.366 nan 8.370 nan 0.000 0.460 267 I N 0.049 120.661 120.570 0.070 0.000 2.193 267 I HA -0.186 3.984 4.170 -0.000 0.000 0.240 267 I C 2.375 178.520 176.117 0.047 0.000 1.084 267 I CA 0.501 61.823 61.300 0.038 0.000 1.365 267 I CB -0.088 37.930 38.000 0.029 0.000 1.064 267 I HN -0.132 nan 8.210 nan 0.000 0.410 268 V N 1.127 121.087 119.914 0.076 0.000 2.427 268 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 268 V C 2.352 178.502 176.094 0.094 0.000 1.051 268 V CA 1.504 63.864 62.300 0.099 0.000 1.048 268 V CB -0.484 31.402 31.823 0.105 0.000 0.666 268 V HN 0.370 nan 8.190 nan 0.000 0.456 269 L N 0.223 121.488 121.223 0.071 0.000 2.191 269 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 269 L C 2.549 179.436 176.870 0.028 0.000 1.103 269 L CA 1.320 56.188 54.840 0.047 0.000 0.769 269 L CB -0.647 41.436 42.059 0.040 0.000 0.908 269 L HN 0.368 nan 8.230 nan 0.000 0.438 270 A N -0.279 122.549 122.820 0.014 0.000 2.168 270 A HA -0.120 4.199 4.320 -0.000 0.000 0.215 270 A C 2.224 179.768 177.584 -0.066 0.000 1.152 270 A CA 1.499 53.512 52.037 -0.039 0.000 0.716 270 A CB -0.703 18.266 19.000 -0.051 0.000 0.794 270 A HN 0.505 nan 8.150 nan 0.000 0.465 271 T N -2.394 112.180 114.554 0.033 0.000 3.113 271 T HA 0.001 4.351 4.350 -0.000 0.000 0.256 271 T C 0.521 175.307 174.700 0.143 0.000 1.131 271 T CA 0.366 62.537 62.100 0.119 0.000 1.074 271 T CB -0.430 68.566 68.868 0.212 0.000 0.944 271 T HN 0.314 nan 8.240 nan 0.000 0.516 272 D N 1.438 121.889 120.400 0.084 0.000 2.412 272 D HA 0.020 4.659 4.640 -0.000 0.000 0.257 272 D C 1.193 177.543 176.300 0.083 0.000 1.217 272 D CA -0.275 53.776 54.000 0.085 0.000 0.897 272 D CB 0.657 41.483 40.800 0.043 0.000 1.132 272 D HN -0.009 nan 8.370 nan 0.000 0.493 273 M N 2.687 122.370 119.600 0.137 0.000 2.358 273 M HA -0.154 4.326 4.480 -0.000 0.000 0.264 273 M C 1.991 178.376 176.300 0.142 0.000 1.064 273 M CA 0.815 56.218 55.300 0.172 0.000 1.093 273 M CB -1.171 31.539 32.600 0.183 0.000 1.401 273 M HN 0.532 nan 8.290 nan 0.000 0.440 274 S N -0.275 115.482 115.700 0.095 0.000 2.507 274 S HA -0.077 4.393 4.470 -0.000 0.000 0.235 274 S C 1.547 176.188 174.600 0.067 0.000 0.988 274 S CA 0.680 58.926 58.200 0.078 0.000 0.944 274 S CB -0.271 62.960 63.200 0.052 0.000 0.762 274 S HN 0.520 nan 8.310 nan 0.000 0.526 275 K N -0.177 120.251 120.400 0.046 0.000 2.374 275 K HA 0.139 4.458 4.320 -0.000 0.000 0.196 275 K C 1.504 178.092 176.600 -0.019 0.000 1.023 275 K CA 0.363 56.652 56.287 0.002 0.000 1.103 275 K CB -0.098 32.381 32.500 -0.034 0.000 0.848 275 K HN 0.576 nan 8.250 nan 0.000 0.528 276 H N 1.563 120.606 119.070 -0.045 0.000 2.319 276 H HA -0.093 4.462 4.556 -0.000 0.000 0.299 276 H C 1.938 177.292 175.328 0.044 0.000 1.092 276 H CA 1.865 57.909 56.048 -0.007 0.000 1.302 276 H CB 0.198 30.061 29.762 0.167 0.000 1.373 276 H HN -0.043 nan 8.280 nan 0.000 0.497 277 M N 0.372 119.950 119.600 -0.036 0.000 2.175 277 M HA -0.134 4.345 4.480 -0.000 0.000 0.264 277 M C 1.757 177.997 176.300 -0.099 0.000 1.063 277 M CA 1.090 56.340 55.300 -0.082 0.000 1.119 277 M CB -0.798 31.839 32.600 0.061 0.000 1.377 277 M HN 0.388 nan 8.290 nan 0.000 0.415 278 N N 0.533 119.196 118.700 -0.062 0.000 2.188 278 N HA -0.089 4.650 4.740 -0.000 0.000 0.184 278 N C 1.715 177.180 175.510 -0.075 0.000 1.018 278 N CA 0.817 53.836 53.050 -0.051 0.000 0.858 278 N CB -0.409 38.061 38.487 -0.028 0.000 0.989 278 N HN 0.175 nan 8.380 nan 0.000 0.426 279 L N 0.606 121.760 121.223 -0.114 0.000 2.056 279 L HA -0.017 4.322 4.340 -0.000 0.000 0.207 279 L C 1.975 178.784 176.870 -0.101 0.000 1.078 279 L CA 1.065 55.837 54.840 -0.112 0.000 0.749 279 L CB -0.732 41.226 42.059 -0.169 0.000 0.901 279 L HN 0.105 nan 8.230 nan 0.000 0.433 280 L N -0.573 120.545 121.223 -0.175 0.000 2.093 280 L HA -0.031 4.308 4.340 -0.000 0.000 0.208 280 L C 2.455 179.281 176.870 -0.074 0.000 1.085 280 L CA 1.941 56.696 54.840 -0.142 0.000 0.755 280 L CB -1.038 40.861 42.059 -0.266 0.000 0.904 280 L HN 0.235 nan 8.230 nan 0.000 0.435 281 A N -0.809 121.970 122.820 -0.069 0.000 1.902 281 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 281 A C 1.970 179.537 177.584 -0.028 0.000 1.181 281 A CA 1.881 53.897 52.037 -0.036 0.000 0.623 281 A CB -0.740 18.244 19.000 -0.026 0.000 0.818 281 A HN 0.508 nan 8.150 nan 0.000 0.443 282 D N -0.668 119.713 120.400 -0.032 0.000 2.183 282 D HA -0.076 4.564 4.640 -0.000 0.000 0.203 282 D C 1.784 178.073 176.300 -0.019 0.000 0.969 282 D CA 0.843 54.829 54.000 -0.023 0.000 0.842 282 D CB -0.287 40.499 40.800 -0.024 0.000 0.957 282 D HN 0.340 nan 8.370 nan 0.000 0.484 283 L N 1.141 122.355 121.223 -0.015 0.000 2.056 283 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 283 L C 1.863 178.722 176.870 -0.018 0.000 1.078 283 L CA 1.703 56.541 54.840 -0.003 0.000 0.749 283 L CB -0.201 41.873 42.059 0.025 0.000 0.901 283 L HN -0.164 nan 8.230 nan 0.000 0.433 284 K N -1.416 118.973 120.400 -0.019 0.000 2.097 284 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 284 K C 1.894 178.479 176.600 -0.025 0.000 1.049 284 K CA 1.752 58.027 56.287 -0.020 0.000 0.933 284 K CB -0.297 32.196 32.500 -0.013 0.000 0.717 284 K HN 0.354 nan 8.250 nan 0.000 0.442 285 T N 1.431 115.972 114.554 -0.022 0.000 2.746 285 T HA -0.103 4.246 4.350 -0.000 0.000 0.267 285 T C 1.806 176.488 174.700 -0.029 0.000 1.039 285 T CA 1.176 63.263 62.100 -0.022 0.000 1.142 285 T CB -0.056 68.802 68.868 -0.018 0.000 0.866 285 T HN 0.177 nan 8.240 nan 0.000 0.444 286 M N 0.448 120.029 119.600 -0.033 0.000 2.175 286 M HA -0.068 4.412 4.480 -0.000 0.000 0.264 286 M C 2.401 178.666 176.300 -0.058 0.000 1.063 286 M CA 1.142 56.417 55.300 -0.043 0.000 1.119 286 M CB -0.450 32.125 32.600 -0.042 0.000 1.377 286 M HN 0.116 nan 8.290 nan 0.000 0.415 287 V N 0.102 119.979 119.914 -0.061 0.000 2.358 287 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 287 V C 2.263 178.322 176.094 -0.059 0.000 1.047 287 V CA 1.577 63.833 62.300 -0.073 0.000 1.035 287 V CB -0.593 31.186 31.823 -0.072 0.000 0.658 287 V HN 0.406 nan 8.190 nan 0.000 0.452 288 E N 0.462 120.635 120.200 -0.045 0.000 2.204 288 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 288 E C 1.972 178.551 176.600 -0.036 0.000 0.989 288 E CA 1.639 58.017 56.400 -0.038 0.000 0.824 288 E CB -0.105 29.578 29.700 -0.028 0.000 0.756 288 E HN 0.784 nan 8.360 nan 0.000 0.477 289 T N -2.004 112.527 114.554 -0.038 0.000 3.215 289 T HA 0.214 4.563 4.350 -0.000 0.000 0.271 289 T C 0.475 175.149 174.700 -0.043 0.000 1.012 289 T CA -0.496 61.583 62.100 -0.036 0.000 0.899 289 T CB 0.233 69.083 68.868 -0.029 0.000 1.089 289 T HN -0.161 nan 8.240 nan 0.000 0.552 290 K N 2.071 122.440 120.400 -0.052 0.000 2.484 290 K HA 0.137 4.457 4.320 -0.000 0.000 0.280 290 K C -0.375 176.192 176.600 -0.056 0.000 1.013 290 K CA 0.289 56.538 56.287 -0.062 0.000 1.029 290 K CB 0.375 32.830 32.500 -0.075 0.000 0.902 290 K HN 0.260 nan 8.250 nan 0.000 0.481 291 K N 2.879 123.244 120.400 -0.059 0.000 2.371 291 K HA 0.357 4.677 4.320 -0.000 0.000 0.251 291 K C -1.054 175.509 176.600 -0.062 0.000 0.934 291 K CA -1.043 55.212 56.287 -0.053 0.000 0.798 291 K CB 2.064 34.536 32.500 -0.047 0.000 1.204 291 K HN 0.460 nan 8.250 nan 0.000 0.427 292 V N -1.530 118.351 119.914 -0.055 0.000 2.864 292 V HA 0.581 4.700 4.120 -0.000 0.000 0.314 292 V C 0.278 176.341 176.094 -0.052 0.000 1.073 292 V CA -0.792 61.473 62.300 -0.059 0.000 0.956 292 V CB 1.384 33.175 31.823 -0.053 0.000 1.023 292 V HN 0.956 nan 8.190 nan 0.000 0.435 293 T N 0.216 114.737 114.554 -0.055 0.000 2.814 293 T HA 0.297 4.646 4.350 -0.000 0.000 0.284 293 T C 1.203 175.879 174.700 -0.040 0.000 0.998 293 T CA 0.392 62.463 62.100 -0.047 0.000 0.935 293 T CB 0.865 69.702 68.868 -0.053 0.000 1.167 293 T HN 0.788 nan 8.240 nan 0.000 0.545 294 S N 0.768 116.447 115.700 -0.034 0.000 2.382 294 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 294 S C 2.313 176.895 174.600 -0.030 0.000 1.027 294 S CA 1.323 59.505 58.200 -0.029 0.000 0.991 294 S CB -0.724 62.461 63.200 -0.025 0.000 0.823 294 S HN 0.920 nan 8.310 nan 0.000 0.469 295 S N 0.557 116.237 115.700 -0.033 0.000 2.515 295 S HA 0.276 4.746 4.470 -0.000 0.000 0.231 295 S C 1.579 176.157 174.600 -0.037 0.000 0.987 295 S CA 0.753 58.933 58.200 -0.033 0.000 0.936 295 S CB -0.282 62.898 63.200 -0.034 0.000 0.766 295 S HN 0.828 nan 8.310 nan 0.000 0.528 296 G N 0.458 109.233 108.800 -0.041 0.000 2.159 296 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.227 296 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.227 296 G C 0.138 175.005 174.900 -0.056 0.000 0.986 296 G CA 0.067 45.141 45.100 -0.044 0.000 0.651 296 G HN 1.512 nan 8.290 nan 0.000 0.523 297 V N -1.028 118.848 119.914 -0.063 0.000 2.997 297 V HA 0.818 4.937 4.120 -0.000 0.000 0.311 297 V C 1.202 177.238 176.094 -0.097 0.000 1.066 297 V CA -1.415 60.837 62.300 -0.081 0.000 1.039 297 V CB 1.420 33.193 31.823 -0.083 0.000 1.081 297 V HN 0.361 nan 8.190 nan 0.000 0.467 298 L N 2.140 123.290 121.223 -0.122 0.000 2.456 298 L HA 0.240 4.580 4.340 -0.000 0.000 0.272 298 L C -0.077 176.709 176.870 -0.140 0.000 1.189 298 L CA -0.176 54.584 54.840 -0.134 0.000 0.846 298 L CB 0.709 42.671 42.059 -0.162 0.000 1.111 298 L HN 0.621 nan 8.230 nan 0.000 0.475 299 L N 5.386 126.541 121.223 -0.114 0.000 2.265 299 L HA 0.441 4.781 4.340 -0.000 0.000 0.289 299 L C -0.723 176.086 176.870 -0.103 0.000 1.033 299 L CA 0.177 54.955 54.840 -0.102 0.000 0.814 299 L CB 0.739 42.755 42.059 -0.073 0.000 1.203 299 L HN 0.378 nan 8.230 nan 0.000 0.423 300 L N 5.839 126.991 121.223 -0.118 0.000 2.401 300 L HA 0.393 4.733 4.340 -0.000 0.000 0.263 300 L C 0.098 176.930 176.870 -0.063 0.000 1.004 300 L CA -0.427 54.356 54.840 -0.095 0.000 0.881 300 L CB 1.343 43.324 42.059 -0.131 0.000 1.219 300 L HN 0.611 nan 8.230 nan 0.000 0.441 301 D N 1.140 121.518 120.400 -0.036 0.000 2.339 301 D HA -0.016 4.624 4.640 -0.000 0.000 0.217 301 D C 0.003 176.310 176.300 0.012 0.000 1.050 301 D CA 0.047 54.037 54.000 -0.016 0.000 0.856 301 D CB 0.180 40.971 40.800 -0.016 0.000 0.922 301 D HN 0.669 nan 8.370 nan 0.000 0.518 302 N N -2.090 116.624 118.700 0.024 0.000 2.525 302 N HA 0.134 4.874 4.740 -0.000 0.000 0.270 302 N C 0.071 175.640 175.510 0.099 0.000 1.321 302 N CA -1.004 52.085 53.050 0.064 0.000 0.797 302 N CB 0.490 39.010 38.487 0.054 0.000 1.529 302 N HN -0.229 nan 8.380 nan 0.000 0.491 303 Y N 0.647 120.964 120.300 0.028 0.000 2.207 303 Y HA -0.167 4.382 4.550 -0.000 0.000 0.287 303 Y C 2.432 178.360 175.900 0.046 0.000 1.156 303 Y CA 2.184 60.310 58.100 0.042 0.000 1.182 303 Y CB -0.402 38.077 38.460 0.033 0.000 0.979 303 Y HN 0.715 nan 8.280 nan 0.000 0.521 304 S N -0.252 115.455 115.700 0.012 0.000 2.359 304 S HA -0.205 4.264 4.470 -0.000 0.000 0.224 304 S C 1.750 176.289 174.600 -0.101 0.000 1.035 304 S CA 1.922 60.084 58.200 -0.063 0.000 1.018 304 S CB -0.477 62.735 63.200 0.020 0.000 0.876 304 S HN 0.608 nan 8.310 nan 0.000 0.448 305 D N 0.642 121.011 120.400 -0.053 0.000 2.123 305 D HA -0.001 4.639 4.640 -0.000 0.000 0.200 305 D C 2.335 178.622 176.300 -0.022 0.000 0.976 305 D CA 0.865 54.843 54.000 -0.036 0.000 0.831 305 D CB -0.297 40.487 40.800 -0.026 0.000 0.974 305 D HN 0.421 nan 8.370 nan 0.000 0.469 306 R N 0.106 120.591 120.500 -0.024 0.000 2.073 306 R HA -0.093 4.246 4.340 -0.000 0.000 0.234 306 R C 2.280 178.606 176.300 0.043 0.000 1.134 306 R CA 0.726 56.885 56.100 0.098 0.000 0.952 306 R CB -0.376 29.995 30.300 0.118 0.000 0.850 306 R HN 0.123 nan 8.270 nan 0.000 0.433 307 I N 1.392 121.805 120.570 -0.263 0.000 2.315 307 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 307 I C 2.026 178.061 176.117 -0.138 0.000 1.117 307 I CA 1.527 62.639 61.300 -0.314 0.000 1.404 307 I CB -0.158 37.412 38.000 -0.716 0.000 1.071 307 I HN 0.156 nan 8.210 nan 0.000 0.419 308 Q N -0.703 119.037 119.800 -0.100 0.000 2.124 308 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 308 Q C 2.286 178.309 176.000 0.037 0.000 0.977 308 Q CA 1.827 57.611 55.803 -0.032 0.000 0.850 308 Q CB -0.102 28.620 28.738 -0.027 0.000 0.901 308 Q HN 0.414 nan 8.270 nan 0.000 0.429 309 V N 0.922 120.891 119.914 0.093 0.000 2.358 309 V HA -0.246 3.873 4.120 -0.000 0.000 0.246 309 V C 2.134 178.340 176.094 0.186 0.000 1.047 309 V CA 1.438 63.867 62.300 0.216 0.000 1.035 309 V CB -0.418 31.597 31.823 0.320 0.000 0.658 309 V HN 0.348 nan 8.190 nan 0.000 0.452 310 L N -0.675 120.570 121.223 0.038 0.000 2.093 310 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 310 L C 2.653 179.482 176.870 -0.068 0.000 1.085 310 L CA 1.518 56.291 54.840 -0.110 0.000 0.755 310 L CB -0.578 41.350 42.059 -0.218 0.000 0.904 310 L HN 0.367 nan 8.230 nan 0.000 0.435 311 Q N -0.227 119.551 119.800 -0.036 0.000 2.050 311 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 311 Q C 2.060 178.049 176.000 -0.017 0.000 0.980 311 Q CA 1.419 57.203 55.803 -0.031 0.000 0.840 311 Q CB -0.108 28.611 28.738 -0.032 0.000 0.898 311 Q HN 0.493 nan 8.270 nan 0.000 0.424 312 N N 0.291 119.001 118.700 0.016 0.000 2.244 312 N HA -0.131 4.609 4.740 -0.000 0.000 0.183 312 N C 1.714 177.106 175.510 -0.197 0.000 1.016 312 N CA 0.887 53.951 53.050 0.022 0.000 0.866 312 N CB -0.083 38.488 38.487 0.140 0.000 0.980 312 N HN 0.292 nan 8.380 nan 0.000 0.430 313 M N 0.709 120.162 119.600 -0.244 0.000 2.086 313 M HA -0.122 4.358 4.480 -0.000 0.000 0.261 313 M C 1.779 177.836 176.300 -0.406 0.000 1.067 313 M CA 1.359 56.310 55.300 -0.583 0.000 1.116 313 M CB 0.078 32.515 32.600 -0.271 0.000 1.348 313 M HN -0.145 nan 8.290 nan 0.000 0.407 314 V N -0.286 119.498 119.914 -0.216 0.000 2.515 314 V HA -0.256 3.863 4.120 -0.000 0.000 0.250 314 V C 2.323 178.336 176.094 -0.134 0.000 1.058 314 V CA 2.134 64.331 62.300 -0.172 0.000 1.064 314 V CB -1.215 30.530 31.823 -0.130 0.000 0.675 314 V HN 0.596 nan 8.190 nan 0.000 0.461 315 H N -0.387 118.567 119.070 -0.194 0.000 2.353 315 H HA -0.168 4.388 4.556 -0.000 0.000 0.300 315 H C 2.245 177.471 175.328 -0.169 0.000 1.090 315 H CA 2.135 58.108 56.048 -0.126 0.000 1.327 315 H CB -0.586 29.133 29.762 -0.072 0.000 1.383 315 H HN 0.398 nan 8.280 nan 0.000 0.508 316 C N 0.372 119.413 119.300 -0.433 0.000 2.429 316 C HA -0.028 4.432 4.460 -0.000 0.000 0.277 316 C C 3.114 178.029 174.990 -0.125 0.000 1.262 316 C CA 1.048 59.675 59.018 -0.653 0.000 1.733 316 C CB -1.353 25.536 27.740 -1.418 0.000 2.010 316 C HN 0.783 nan 8.230 nan 0.000 0.483 317 A N 0.328 123.070 122.820 -0.129 0.000 1.902 317 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 317 A C 1.870 179.418 177.584 -0.061 0.000 1.181 317 A CA 2.337 54.369 52.037 -0.008 0.000 0.623 317 A CB -0.768 18.172 19.000 -0.100 0.000 0.818 317 A HN 0.561 nan 8.150 nan 0.000 0.443 318 D N -0.226 120.113 120.400 -0.101 0.000 2.149 318 D HA -0.087 4.553 4.640 -0.000 0.000 0.198 318 D C 1.140 177.497 176.300 0.096 0.000 0.990 318 D CA 0.950 54.949 54.000 -0.003 0.000 0.839 318 D CB -0.142 40.685 40.800 0.044 0.000 0.948 318 D HN 0.392 nan 8.370 nan 0.000 0.460 319 L N 0.439 121.688 121.223 0.043 0.000 2.978 319 L HA 0.202 4.541 4.340 -0.000 0.000 0.239 319 L C 1.345 178.344 176.870 0.215 0.000 1.293 319 L CA -0.022 54.879 54.840 0.102 0.000 1.085 319 L CB 0.120 42.148 42.059 -0.051 0.000 1.432 319 L HN 0.028 nan 8.230 nan 0.000 0.512 320 S N -3.033 112.758 115.700 0.152 0.000 2.524 320 S HA -0.018 4.452 4.470 -0.000 0.000 0.216 320 S C 1.238 175.760 174.600 -0.130 0.000 0.987 320 S CA -0.067 58.205 58.200 0.120 0.000 0.909 320 S CB -0.223 63.075 63.200 0.164 0.000 0.781 320 S HN 0.516 nan 8.310 nan 0.000 0.521 321 N N 3.169 121.777 118.700 -0.154 0.000 2.061 321 N HA -0.075 4.665 4.740 -0.000 0.000 0.193 321 N C -1.317 173.992 175.510 -0.335 0.000 1.030 321 N CA 1.596 54.552 53.050 -0.156 0.000 0.856 321 N CB -1.064 37.426 38.487 0.005 0.000 1.023 321 N HN 0.422 nan 8.380 nan 0.000 0.424 322 P HA -0.079 nan 4.420 nan 0.000 0.230 322 P C 0.963 177.910 177.300 -0.588 0.000 1.158 322 P CA 1.189 63.558 63.100 -1.219 0.000 0.769 322 P CB -0.074 31.198 31.700 -0.714 0.000 0.807 323 T N -5.178 109.148 114.554 -0.381 0.000 3.086 323 T HA 0.143 4.493 4.350 -0.000 0.000 0.250 323 T C 0.831 175.546 174.700 0.024 0.000 1.074 323 T CA -0.089 61.864 62.100 -0.244 0.000 0.988 323 T CB -0.254 68.312 68.868 -0.504 0.000 0.988 323 T HN -0.157 nan 8.240 nan 0.000 0.530 324 K N 2.185 122.566 120.400 -0.032 0.000 2.090 324 K HA 0.449 4.769 4.320 -0.000 0.000 0.250 324 K C -2.770 173.886 176.600 0.092 0.000 1.004 324 K CA -2.753 53.543 56.287 0.015 0.000 0.919 324 K CB 0.363 32.852 32.500 -0.018 0.000 1.045 324 K HN 0.046 nan 8.250 nan 0.000 0.471 325 P HA -0.104 nan 4.420 nan 0.000 0.264 325 P C 0.927 178.274 177.300 0.079 0.000 1.179 325 P CA 0.014 63.160 63.100 0.077 0.000 0.763 325 P CB 0.374 32.117 31.700 0.072 0.000 0.806 326 L N 3.557 124.784 121.223 0.007 0.000 2.081 326 L HA -0.256 4.083 4.340 -0.000 0.000 0.212 326 L C 2.271 179.075 176.870 -0.111 0.000 1.080 326 L CA 1.930 56.723 54.840 -0.078 0.000 0.754 326 L CB -1.141 40.708 42.059 -0.349 0.000 0.893 326 L HN 0.455 nan 8.230 nan 0.000 0.433 327 Q N -0.569 119.163 119.800 -0.113 0.000 2.170 327 Q HA -0.209 4.131 4.340 -0.000 0.000 0.203 327 Q C 2.104 178.055 176.000 -0.081 0.000 0.976 327 Q CA 2.102 57.826 55.803 -0.131 0.000 0.858 327 Q CB -0.810 27.849 28.738 -0.133 0.000 0.907 327 Q HN 0.607 nan 8.270 nan 0.000 0.433 328 L N -0.423 120.824 121.223 0.040 0.000 2.068 328 L HA -0.100 4.240 4.340 -0.000 0.000 0.204 328 L C 2.660 179.694 176.870 0.273 0.000 1.076 328 L CA 1.151 56.078 54.840 0.145 0.000 0.753 328 L CB -0.770 41.436 42.059 0.246 0.000 0.910 328 L HN 0.103 nan 8.230 nan 0.000 0.439 329 Y N 1.562 121.980 120.300 0.198 0.000 2.114 329 Y HA -0.270 4.280 4.550 -0.000 0.000 0.282 329 Y C 2.704 178.744 175.900 0.234 0.000 1.165 329 Y CA 1.502 59.781 58.100 0.298 0.000 1.148 329 Y CB -0.491 38.101 38.460 0.221 0.000 0.972 329 Y HN 0.038 nan 8.280 nan 0.000 0.504 330 R N -0.382 120.128 120.500 0.017 0.000 2.105 330 R HA -0.231 4.108 4.340 -0.000 0.000 0.239 330 R C 2.277 178.524 176.300 -0.088 0.000 1.135 330 R CA 1.639 57.677 56.100 -0.105 0.000 0.967 330 R CB -0.368 29.810 30.300 -0.203 0.000 0.861 330 R HN 0.368 nan 8.270 nan 0.000 0.442 331 Q N 0.072 119.758 119.800 -0.190 0.000 2.079 331 Q HA -0.165 4.175 4.340 -0.000 0.000 0.200 331 Q C 1.576 177.426 176.000 -0.250 0.000 0.974 331 Q CA 1.686 57.241 55.803 -0.414 0.000 0.840 331 Q CB -0.274 27.915 28.738 -0.915 0.000 0.898 331 Q HN 0.380 nan 8.270 nan 0.000 0.430 332 W N -0.117 121.254 121.300 0.119 0.000 2.358 332 W HA -0.129 4.531 4.660 -0.000 0.000 0.303 332 W C 2.239 178.837 176.519 0.132 0.000 1.208 332 W CA 1.324 58.815 57.345 0.243 0.000 1.274 332 W CB -0.397 29.285 29.460 0.371 0.000 1.138 332 W HN 0.109 nan 8.180 nan 0.000 0.515 333 T N -0.007 114.709 114.554 0.271 0.000 2.708 333 T HA -0.199 4.150 4.350 -0.000 0.000 0.266 333 T C 1.059 175.727 174.700 -0.054 0.000 1.037 333 T CA 1.740 63.872 62.100 0.054 0.000 1.146 333 T CB -0.548 68.319 68.868 -0.002 0.000 0.865 333 T HN 0.026 nan 8.240 nan 0.000 0.435 334 D N 0.955 121.327 120.400 -0.047 0.000 2.123 334 D HA -0.062 4.578 4.640 -0.000 0.000 0.196 334 D C 2.377 178.608 176.300 -0.115 0.000 0.992 334 D CA 1.043 54.987 54.000 -0.093 0.000 0.833 334 D CB -0.206 40.527 40.800 -0.112 0.000 0.954 334 D HN 0.340 nan 8.370 nan 0.000 0.455 335 R N -0.262 120.207 120.500 -0.053 0.000 2.073 335 R HA -0.009 4.331 4.340 -0.000 0.000 0.229 335 R C 2.312 178.558 176.300 -0.089 0.000 1.120 335 R CA 0.419 56.515 56.100 -0.007 0.000 0.967 335 R CB -0.287 30.094 30.300 0.135 0.000 0.862 335 R HN 0.117 nan 8.270 nan 0.000 0.436 336 I N 0.535 120.983 120.570 -0.203 0.000 2.394 336 I HA -0.219 3.950 4.170 -0.000 0.000 0.251 336 I C 1.795 177.406 176.117 -0.844 0.000 1.136 336 I CA 1.387 62.250 61.300 -0.728 0.000 1.425 336 I CB 0.042 37.348 38.000 -1.157 0.000 1.079 336 I HN 0.115 nan 8.210 nan 0.000 0.425 337 M N -0.267 118.969 119.600 -0.607 0.000 2.117 337 M HA -0.178 4.302 4.480 -0.000 0.000 0.262 337 M C 2.235 178.081 176.300 -0.757 0.000 1.065 337 M CA 1.569 56.417 55.300 -0.754 0.000 1.114 337 M CB -1.433 30.775 32.600 -0.652 0.000 1.361 337 M HN 0.294 nan 8.290 nan 0.000 0.408 338 E N 0.662 120.635 120.200 -0.379 0.000 2.051 338 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 338 E C 1.920 178.477 176.600 -0.072 0.000 0.991 338 E CA 1.873 58.186 56.400 -0.145 0.000 0.799 338 E CB -0.191 29.473 29.700 -0.060 0.000 0.748 338 E HN 0.553 nan 8.360 nan 0.000 0.449 339 E N -1.185 118.946 120.200 -0.115 0.000 2.051 339 E HA -0.183 4.166 4.350 -0.000 0.000 0.192 339 E C 1.749 178.413 176.600 0.107 0.000 0.991 339 E CA 1.261 57.652 56.400 -0.015 0.000 0.799 339 E CB -0.204 29.472 29.700 -0.039 0.000 0.748 339 E HN 0.295 nan 8.360 nan 0.000 0.449 340 F N 0.065 119.924 119.950 -0.153 0.000 2.134 340 F HA -0.160 4.366 4.527 -0.000 0.000 0.299 340 F C 2.152 177.972 175.800 0.033 0.000 1.097 340 F CA 0.803 58.732 58.000 -0.119 0.000 1.264 340 F CB -0.982 37.889 39.000 -0.215 0.000 1.001 340 F HN 0.119 nan 8.300 nan 0.000 0.479 341 F N 0.468 120.494 119.950 0.126 0.000 2.171 341 F HA -0.131 4.396 4.527 -0.001 0.000 0.300 341 F C 2.422 178.221 175.800 -0.003 0.000 1.090 341 F CA 0.858 58.874 58.000 0.027 0.000 1.293 341 F CB -1.278 37.717 39.000 -0.008 0.000 1.013 341 F HN -0.030 nan 8.300 nan 0.000 0.486 342 R N -0.115 120.499 120.500 0.190 0.000 2.115 342 R HA -0.174 4.166 4.340 -0.000 0.000 0.230 342 R C 2.156 178.467 176.300 0.018 0.000 1.111 342 R CA 1.196 57.348 56.100 0.086 0.000 0.976 342 R CB -0.524 29.814 30.300 0.062 0.000 0.870 342 R HN 0.394 nan 8.270 nan 0.000 0.445 343 Q N 0.195 119.992 119.800 -0.005 0.000 2.079 343 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 343 Q C 1.996 177.963 176.000 -0.054 0.000 0.974 343 Q CA 1.734 57.439 55.803 -0.163 0.000 0.840 343 Q CB -0.187 28.436 28.738 -0.191 0.000 0.898 343 Q HN 0.392 nan 8.270 nan 0.000 0.430 344 G N 0.423 109.248 108.800 0.042 0.000 2.432 344 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 344 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 344 G C 0.897 175.828 174.900 0.051 0.000 1.135 344 G CA 0.977 46.114 45.100 0.062 0.000 0.767 344 G HN 0.372 nan 8.290 nan 0.000 0.550 345 D N 0.444 120.868 120.400 0.039 0.000 2.144 345 D HA -0.032 4.608 4.640 -0.000 0.000 0.200 345 D C 2.706 179.044 176.300 0.063 0.000 0.978 345 D CA 0.580 54.601 54.000 0.035 0.000 0.833 345 D CB -0.157 40.660 40.800 0.028 0.000 0.961 345 D HN 0.273 nan 8.370 nan 0.000 0.470 346 R N 0.500 121.043 120.500 0.072 0.000 2.090 346 R HA -0.016 4.324 4.340 -0.000 0.000 0.228 346 R C 2.169 178.596 176.300 0.211 0.000 1.110 346 R CA 0.812 56.994 56.100 0.136 0.000 0.973 346 R CB -0.055 30.324 30.300 0.132 0.000 0.869 346 R HN 0.287 nan 8.270 nan 0.000 0.440 347 E N 0.306 120.643 120.200 0.227 0.000 2.072 347 E HA -0.179 4.170 4.350 -0.000 0.000 0.191 347 E C 2.070 178.738 176.600 0.113 0.000 0.985 347 E CA 0.804 57.330 56.400 0.211 0.000 0.801 347 E CB -0.028 29.789 29.700 0.196 0.000 0.750 347 E HN 0.200 nan 8.360 nan 0.000 0.452 348 R N 1.202 121.755 120.500 0.089 0.000 2.081 348 R HA -0.173 4.166 4.340 -0.000 0.000 0.235 348 R C 1.925 178.261 176.300 0.060 0.000 1.131 348 R CA 1.524 57.663 56.100 0.066 0.000 0.960 348 R CB 0.031 30.367 30.300 0.061 0.000 0.856 348 R HN 0.152 nan 8.270 nan 0.000 0.436 349 E N -0.215 120.025 120.200 0.068 0.000 2.118 349 E HA -0.190 4.159 4.350 -0.000 0.000 0.195 349 E C 1.896 178.526 176.600 0.051 0.000 0.992 349 E CA 1.164 57.599 56.400 0.058 0.000 0.804 349 E CB 0.056 29.795 29.700 0.065 0.000 0.741 349 E HN 0.301 nan 8.360 nan 0.000 0.458 350 R N -0.695 119.841 120.500 0.060 0.000 2.313 350 R HA 0.065 4.405 4.340 -0.000 0.000 0.199 350 R C 0.990 177.304 176.300 0.022 0.000 0.958 350 R CA 0.479 56.602 56.100 0.038 0.000 1.047 350 R CB 0.460 30.780 30.300 0.034 0.000 0.955 350 R HN 0.225 nan 8.270 nan 0.000 0.481 351 G N 1.310 110.127 108.800 0.029 0.000 2.160 351 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.251 351 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.251 351 G C 0.100 175.009 174.900 0.016 0.000 1.008 351 G CA 0.187 45.299 45.100 0.020 0.000 0.724 351 G HN 0.174 nan 8.290 nan 0.000 0.514 352 M N 0.348 119.962 119.600 0.023 0.000 2.359 352 M HA 0.405 4.885 4.480 -0.000 0.000 0.322 352 M C 0.648 176.964 176.300 0.027 0.000 1.166 352 M CA -0.591 54.719 55.300 0.017 0.000 1.067 352 M CB 0.660 33.271 32.600 0.018 0.000 1.523 352 M HN 0.059 nan 8.290 nan 0.000 0.467 353 E N 1.763 121.974 120.200 0.018 0.000 2.384 353 E HA 0.171 4.520 4.350 -0.000 0.000 0.266 353 E C -0.786 175.833 176.600 0.031 0.000 1.012 353 E CA 0.139 56.551 56.400 0.020 0.000 0.901 353 E CB 0.626 30.332 29.700 0.010 0.000 0.967 353 E HN 0.473 nan 8.360 nan 0.000 0.435 354 I N 2.220 122.809 120.570 0.031 0.000 2.441 354 I HA -0.010 4.160 4.170 -0.000 0.000 0.287 354 I C 0.742 176.870 176.117 0.018 0.000 1.049 354 I CA -0.113 61.208 61.300 0.036 0.000 1.381 354 I CB 0.804 38.825 38.000 0.035 0.000 1.409 354 I HN 0.271 nan 8.210 nan 0.000 0.523 355 S N 7.088 122.793 115.700 0.008 0.000 2.584 355 S HA 0.158 4.627 4.470 -0.000 0.000 0.270 355 S C -2.174 172.391 174.600 -0.059 0.000 1.346 355 S CA -0.828 57.351 58.200 -0.035 0.000 1.018 355 S CB 0.049 63.208 63.200 -0.068 0.000 0.899 355 S HN 0.412 nan 8.310 nan 0.000 0.542 356 P HA 0.085 nan 4.420 nan 0.000 0.264 356 P C 0.373 177.609 177.300 -0.106 0.000 1.183 356 P CA 0.501 63.561 63.100 -0.067 0.000 0.763 356 P CB 0.060 31.716 31.700 -0.072 0.000 0.807 357 M N -0.510 119.089 119.600 -0.001 0.000 2.931 357 M HA -0.264 4.216 4.480 -0.000 0.000 0.190 357 M C 0.237 176.649 176.300 0.186 0.000 0.626 357 M CA 0.777 56.129 55.300 0.086 0.000 0.722 357 M CB -2.519 30.121 32.600 0.067 0.000 2.597 357 M HN 0.355 nan 8.290 nan 0.000 0.299 358 C N -0.116 119.255 119.300 0.120 0.000 2.906 358 C HA 0.191 4.651 4.460 -0.000 0.000 0.274 358 C C 0.906 176.045 174.990 0.249 0.000 1.257 358 C CA -0.185 58.964 59.018 0.218 0.000 1.695 358 C CB -0.327 27.429 27.740 0.027 0.000 1.958 358 C HN 0.426 nan 8.230 nan 0.000 0.619 359 D N 1.725 122.204 120.400 0.133 0.000 2.428 359 D HA 0.091 4.730 4.640 -0.000 0.000 0.221 359 D C 1.312 177.414 176.300 -0.330 0.000 1.123 359 D CA -0.027 53.936 54.000 -0.062 0.000 0.869 359 D CB 0.680 41.473 40.800 -0.012 0.000 1.032 359 D HN 0.474 nan 8.370 nan 0.000 0.506 360 K N 3.190 123.093 120.400 -0.827 0.000 2.360 360 K HA -0.150 4.170 4.320 -0.000 0.000 0.201 360 K C 0.525 176.707 176.600 -0.696 0.000 1.046 360 K CA 0.970 56.424 56.287 -1.389 0.000 0.945 360 K CB -0.014 31.637 32.500 -1.414 0.000 0.750 360 K HN 0.412 nan 8.250 nan 0.000 0.464 361 H N 0.632 119.540 119.070 -0.269 0.000 2.562 361 H HA 0.176 4.732 4.556 -0.000 0.000 0.267 361 H C 0.117 175.391 175.328 -0.090 0.000 0.959 361 H CA 0.294 56.254 56.048 -0.146 0.000 1.204 361 H CB 0.385 30.088 29.762 -0.099 0.000 1.430 361 H HN 0.261 nan 8.280 nan 0.000 0.545 362 N N 0.696 119.400 118.700 0.007 0.000 2.672 362 N HA 0.346 5.086 4.740 -0.000 0.000 0.295 362 N C -0.835 174.698 175.510 0.038 0.000 1.924 362 N CA 0.003 53.070 53.050 0.029 0.000 0.851 362 N CB 1.564 40.074 38.487 0.038 0.000 1.281 362 N HN 0.091 nan 8.380 nan 0.000 0.494 363 A N 0.016 122.864 122.820 0.047 0.000 2.340 363 A HA 0.767 5.087 4.320 -0.000 0.000 0.331 363 A C -0.059 177.596 177.584 0.118 0.000 1.140 363 A CA -0.478 51.638 52.037 0.132 0.000 0.801 363 A CB 1.028 20.196 19.000 0.279 0.000 1.234 363 A HN 0.086 nan 8.150 nan 0.000 0.469 364 S N 1.568 117.340 115.700 0.121 0.000 2.259 364 S HA 0.230 4.700 4.470 -0.000 0.000 0.181 364 S C 0.954 175.614 174.600 0.100 0.000 1.589 364 S CA -0.502 57.756 58.200 0.096 0.000 1.234 364 S CB 0.825 64.071 63.200 0.075 0.000 1.119 364 S HN 0.523 nan 8.310 nan 0.000 0.458 365 V N 2.178 122.161 119.914 0.115 0.000 2.287 365 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 365 V C 2.160 178.285 176.094 0.051 0.000 1.053 365 V CA 2.020 64.371 62.300 0.085 0.000 1.027 365 V CB -0.440 31.448 31.823 0.107 0.000 0.646 365 V HN 0.559 nan 8.190 nan 0.000 0.447 366 E N 0.073 120.341 120.200 0.112 0.000 2.047 366 E HA -0.159 4.190 4.350 -0.000 0.000 0.191 366 E C 2.221 178.874 176.600 0.087 0.000 0.987 366 E CA 1.038 57.536 56.400 0.164 0.000 0.799 366 E CB -0.290 29.529 29.700 0.200 0.000 0.752 366 E HN 0.535 nan 8.360 nan 0.000 0.449 367 K N 0.224 120.673 120.400 0.081 0.000 2.097 367 K HA -0.034 4.286 4.320 -0.000 0.000 0.206 367 K C 2.263 178.915 176.600 0.087 0.000 1.049 367 K CA 1.327 57.664 56.287 0.083 0.000 0.933 367 K CB -0.091 32.455 32.500 0.077 0.000 0.717 367 K HN -0.051 nan 8.250 nan 0.000 0.442 368 S N 0.740 116.481 115.700 0.068 0.000 2.402 368 S HA -0.101 4.369 4.470 -0.000 0.000 0.229 368 S C 1.819 176.472 174.600 0.088 0.000 1.021 368 S CA 0.919 59.165 58.200 0.076 0.000 0.974 368 S CB -0.051 63.181 63.200 0.054 0.000 0.800 368 S HN 0.243 nan 8.310 nan 0.000 0.484 369 Q N 0.753 120.545 119.800 -0.013 0.000 2.083 369 Q HA 0.039 4.379 4.340 -0.000 0.000 0.198 369 Q C 2.401 178.472 176.000 0.118 0.000 0.969 369 Q CA 0.891 56.676 55.803 -0.029 0.000 0.838 369 Q CB -0.777 27.594 28.738 -0.611 0.000 0.900 369 Q HN 0.417 nan 8.270 nan 0.000 0.436 370 V N 0.294 120.268 119.914 0.099 0.000 2.343 370 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 370 V C 2.271 178.462 176.094 0.162 0.000 1.051 370 V CA 1.925 64.309 62.300 0.140 0.000 1.036 370 V CB -1.165 30.734 31.823 0.125 0.000 0.654 370 V HN 0.424 nan 8.190 nan 0.000 0.451 371 G N -0.808 108.123 108.800 0.217 0.000 2.418 371 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 371 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 371 G C 1.536 176.681 174.900 0.409 0.000 1.158 371 G CA 0.916 46.227 45.100 0.351 0.000 0.771 371 G HN 0.450 nan 8.290 nan 0.000 0.545 372 F N 1.595 121.639 119.950 0.158 0.000 2.095 372 F HA -0.016 4.510 4.527 -0.001 0.000 0.298 372 F C 2.428 178.307 175.800 0.131 0.000 1.104 372 F CA 0.923 59.001 58.000 0.129 0.000 1.232 372 F CB -0.361 38.689 39.000 0.083 0.000 0.987 372 F HN 0.121 nan 8.300 nan 0.000 0.475 373 I N -0.023 120.574 120.570 0.044 0.000 2.163 373 I HA -0.282 3.887 4.170 -0.000 0.000 0.240 373 I C 2.102 178.219 176.117 -0.001 0.000 1.081 373 I CA 1.582 62.850 61.300 -0.053 0.000 1.353 373 I CB -0.618 37.417 38.000 0.058 0.000 1.054 373 I HN 0.006 nan 8.210 nan 0.000 0.407 374 D N 0.111 120.503 120.400 -0.014 0.000 2.123 374 D HA -0.196 4.443 4.640 -0.000 0.000 0.196 374 D C 1.966 178.132 176.300 -0.222 0.000 0.992 374 D CA 1.777 55.673 54.000 -0.174 0.000 0.833 374 D CB -0.209 40.389 40.800 -0.337 0.000 0.954 374 D HN 0.421 nan 8.370 nan 0.000 0.455 375 Y N -0.853 119.489 120.300 0.069 0.000 2.509 375 Y HA 0.123 4.673 4.550 -0.000 0.000 0.270 375 Y C 1.919 177.870 175.900 0.084 0.000 1.103 375 Y CA 0.056 58.207 58.100 0.085 0.000 1.278 375 Y CB 0.700 39.215 38.460 0.093 0.000 1.087 375 Y HN -0.073 nan 8.280 nan 0.000 0.542 376 I N -2.481 118.167 120.570 0.129 0.000 3.746 376 I HA -0.017 4.153 4.170 -0.000 0.000 0.262 376 I C 1.884 177.959 176.117 -0.070 0.000 1.153 376 I CA 0.509 61.795 61.300 -0.024 0.000 1.395 376 I CB -0.845 37.060 38.000 -0.158 0.000 1.589 376 I HN -0.142 nan 8.210 nan 0.000 0.441 377 V N 1.525 121.286 119.914 -0.255 0.000 2.307 377 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 377 V C 2.561 178.719 176.094 0.107 0.000 1.045 377 V CA 2.017 64.220 62.300 -0.161 0.000 1.024 377 V CB -0.964 30.602 31.823 -0.429 0.000 0.651 377 V HN 0.463 nan 8.190 nan 0.000 0.449 378 H N 0.855 119.934 119.070 0.015 0.000 2.326 378 H HA -0.061 4.495 4.556 -0.000 0.000 0.301 378 H C -0.032 175.362 175.328 0.112 0.000 1.081 378 H CA 1.953 58.048 56.048 0.078 0.000 1.334 378 H CB -0.929 28.848 29.762 0.025 0.000 1.385 378 H HN 0.316 nan 8.280 nan 0.000 0.504 379 P HA -0.159 nan 4.420 nan 0.000 0.216 379 P C 1.927 179.294 177.300 0.110 0.000 1.153 379 P CA 0.946 64.150 63.100 0.172 0.000 0.858 379 P CB -0.152 31.659 31.700 0.185 0.000 0.789 380 L N -1.852 119.443 121.223 0.120 0.000 2.005 380 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 380 L C 2.107 178.947 176.870 -0.049 0.000 1.072 380 L CA 1.756 56.616 54.840 0.034 0.000 0.744 380 L CB -1.437 40.630 42.059 0.014 0.000 0.895 380 L HN -0.068 nan 8.230 nan 0.000 0.433 381 W N 0.359 121.631 121.300 -0.048 0.000 2.425 381 W HA -0.113 4.547 4.660 -0.000 0.000 0.277 381 W C 2.646 179.126 176.519 -0.066 0.000 1.231 381 W CA 1.412 58.725 57.345 -0.054 0.000 1.248 381 W CB -0.034 29.345 29.460 -0.134 0.000 1.117 381 W HN 0.328 nan 8.180 nan 0.000 0.568 382 E N -0.514 119.690 120.200 0.006 0.000 2.106 382 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 382 E C 1.766 178.387 176.600 0.034 0.000 0.984 382 E CA 1.763 58.136 56.400 -0.044 0.000 0.806 382 E CB -0.065 29.571 29.700 -0.108 0.000 0.750 382 E HN 0.085 nan 8.360 nan 0.000 0.458 383 T N 0.627 115.207 114.554 0.042 0.000 2.812 383 T HA -0.143 4.207 4.350 -0.000 0.000 0.264 383 T C 1.221 175.941 174.700 0.033 0.000 1.042 383 T CA 0.913 63.029 62.100 0.027 0.000 1.140 383 T CB -0.414 68.469 68.868 0.025 0.000 0.870 383 T HN 0.424 nan 8.240 nan 0.000 0.445 384 W N 2.213 123.436 121.300 -0.127 0.000 2.358 384 W HA -0.130 4.530 4.660 -0.001 0.000 0.303 384 W C 2.447 178.934 176.519 -0.053 0.000 1.208 384 W CA 1.281 58.532 57.345 -0.156 0.000 1.274 384 W CB -0.460 28.776 29.460 -0.373 0.000 1.138 384 W HN 0.293 nan 8.180 nan 0.000 0.515 385 A N 0.631 123.533 122.820 0.136 0.000 1.933 385 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 385 A C 1.656 179.243 177.584 0.004 0.000 1.175 385 A CA 2.157 54.250 52.037 0.093 0.000 0.628 385 A CB -0.999 18.098 19.000 0.162 0.000 0.814 385 A HN 0.234 nan 8.150 nan 0.000 0.444 386 D N -0.576 119.804 120.400 -0.033 0.000 2.117 386 D HA -0.109 4.531 4.640 -0.000 0.000 0.198 386 D C 1.840 178.068 176.300 -0.120 0.000 0.982 386 D CA 1.124 55.083 54.000 -0.068 0.000 0.828 386 D CB -0.370 40.385 40.800 -0.076 0.000 0.967 386 D HN 0.346 nan 8.370 nan 0.000 0.464 387 L N 0.661 121.746 121.223 -0.230 0.000 2.042 387 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 387 L C 1.820 178.491 176.870 -0.332 0.000 1.076 387 L CA 1.343 55.990 54.840 -0.321 0.000 0.749 387 L CB -0.122 41.633 42.059 -0.508 0.000 0.893 387 L HN 0.066 nan 8.230 nan 0.000 0.432 388 V N -3.335 116.339 119.914 -0.400 0.000 3.271 388 V HA 0.218 4.338 4.120 -0.000 0.000 0.327 388 V C 0.687 176.705 176.094 -0.127 0.000 1.389 388 V CA -0.675 61.451 62.300 -0.290 0.000 1.156 388 V CB -1.629 29.968 31.823 -0.375 0.000 1.103 388 V HN 0.433 nan 8.190 nan 0.000 0.453 389 H N 3.713 122.689 119.070 -0.155 0.000 3.094 389 H HA 0.243 4.798 4.556 -0.000 0.000 0.320 389 H C -1.480 173.803 175.328 -0.076 0.000 1.000 389 H CA -0.252 55.739 56.048 -0.094 0.000 1.413 389 H CB 1.360 31.076 29.762 -0.078 0.000 1.405 389 H HN 0.336 nan 8.280 nan 0.000 0.586 390 P HA 0.115 nan 4.420 nan 0.000 0.266 390 P C -0.011 177.123 177.300 -0.276 0.000 1.561 390 P CA -0.116 62.546 63.100 -0.729 0.000 1.089 390 P CB 0.586 31.820 31.700 -0.777 0.000 1.534 391 D N 1.797 122.095 120.400 -0.170 0.000 2.133 391 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 391 D C 1.624 177.882 176.300 -0.070 0.000 0.997 391 D CA 1.698 55.639 54.000 -0.098 0.000 0.840 391 D CB -0.489 40.273 40.800 -0.063 0.000 0.947 391 D HN 0.249 nan 8.370 nan 0.000 0.452 392 A N 0.094 122.897 122.820 -0.028 0.000 2.415 392 A HA 0.086 4.406 4.320 -0.000 0.000 0.248 392 A C 1.750 179.319 177.584 -0.024 0.000 1.299 392 A CA -0.025 52.015 52.037 0.005 0.000 0.899 392 A CB 0.028 19.155 19.000 0.211 0.000 0.997 392 A HN -0.024 nan 8.150 nan 0.000 0.506 393 Q N 0.902 120.676 119.800 -0.044 0.000 2.084 393 Q HA -0.188 4.151 4.340 -0.000 0.000 0.202 393 Q C 1.000 176.973 176.000 -0.045 0.000 0.978 393 Q CA 2.316 58.105 55.803 -0.024 0.000 0.844 393 Q CB -0.166 28.550 28.738 -0.036 0.000 0.898 393 Q HN 0.586 nan 8.270 nan 0.000 0.426 394 D N -0.476 119.878 120.400 -0.077 0.000 2.144 394 D HA -0.111 4.528 4.640 -0.000 0.000 0.199 394 D C 1.800 178.026 176.300 -0.123 0.000 0.984 394 D CA 1.035 54.989 54.000 -0.078 0.000 0.834 394 D CB -0.103 40.653 40.800 -0.074 0.000 0.955 394 D HN 0.370 nan 8.370 nan 0.000 0.465 395 I N 0.163 120.591 120.570 -0.236 0.000 2.252 395 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 395 I C 2.267 178.224 176.117 -0.267 0.000 1.102 395 I CA 0.466 61.536 61.300 -0.384 0.000 1.385 395 I CB -0.056 37.508 38.000 -0.727 0.000 1.064 395 I HN -0.004 nan 8.210 nan 0.000 0.414 396 L N 0.737 121.869 121.223 -0.151 0.000 2.093 396 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 396 L C 1.899 178.760 176.870 -0.015 0.000 1.085 396 L CA 1.946 56.742 54.840 -0.073 0.000 0.755 396 L CB -0.705 41.356 42.059 0.005 0.000 0.904 396 L HN 0.167 nan 8.230 nan 0.000 0.435 397 D N -1.258 119.137 120.400 -0.008 0.000 2.117 397 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 397 D C 2.061 178.378 176.300 0.027 0.000 0.987 397 D CA 1.762 55.776 54.000 0.024 0.000 0.829 397 D CB -0.218 40.592 40.800 0.017 0.000 0.961 397 D HN 0.335 nan 8.370 nan 0.000 0.460 398 T N 1.214 115.767 114.554 -0.003 0.000 2.737 398 T HA -0.126 4.224 4.350 -0.000 0.000 0.265 398 T C 1.916 176.631 174.700 0.024 0.000 1.038 398 T CA 0.514 62.625 62.100 0.018 0.000 1.144 398 T CB -0.338 68.542 68.868 0.020 0.000 0.866 398 T HN 0.038 nan 8.240 nan 0.000 0.434 399 L N 1.530 122.733 121.223 -0.034 0.000 2.012 399 L HA -0.099 4.240 4.340 -0.000 0.000 0.210 399 L C 2.234 179.161 176.870 0.096 0.000 1.073 399 L CA 1.866 56.689 54.840 -0.028 0.000 0.748 399 L CB -0.649 41.341 42.059 -0.115 0.000 0.891 399 L HN 0.273 nan 8.230 nan 0.000 0.431 400 E N -0.756 119.517 120.200 0.121 0.000 2.106 400 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 400 E C 1.785 178.465 176.600 0.134 0.000 0.984 400 E CA 1.194 57.678 56.400 0.141 0.000 0.806 400 E CB -0.139 29.643 29.700 0.138 0.000 0.750 400 E HN 0.553 nan 8.360 nan 0.000 0.458 401 D N 0.478 120.952 120.400 0.124 0.000 2.144 401 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 401 D C 1.606 178.036 176.300 0.218 0.000 0.984 401 D CA 0.740 54.825 54.000 0.142 0.000 0.834 401 D CB -0.241 40.623 40.800 0.107 0.000 0.955 401 D HN 0.068 nan 8.370 nan 0.000 0.465 402 N N 0.511 119.354 118.700 0.239 0.000 2.188 402 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 402 N C 1.752 177.572 175.510 0.516 0.000 1.018 402 N CA 0.375 53.661 53.050 0.393 0.000 0.858 402 N CB -0.160 38.588 38.487 0.436 0.000 0.989 402 N HN 0.122 nan 8.380 nan 0.000 0.426 403 R N 1.706 122.424 120.500 0.363 0.000 2.073 403 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 403 R C 1.783 178.250 176.300 0.278 0.000 1.134 403 R CA 1.342 57.631 56.100 0.315 0.000 0.952 403 R CB -0.359 30.046 30.300 0.176 0.000 0.850 403 R HN 0.402 nan 8.270 nan 0.000 0.433 404 E N -0.990 119.343 120.200 0.222 0.000 2.110 404 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 404 E C 1.809 178.519 176.600 0.183 0.000 0.988 404 E CA 1.333 57.832 56.400 0.164 0.000 0.804 404 E CB -0.362 29.418 29.700 0.132 0.000 0.745 404 E HN 0.456 nan 8.360 nan 0.000 0.458 405 W N 0.086 121.436 121.300 0.083 0.000 2.378 405 W HA -0.213 4.447 4.660 -0.001 0.000 0.313 405 W C 1.743 178.259 176.519 -0.005 0.000 1.197 405 W CA 1.657 59.008 57.345 0.011 0.000 1.304 405 W CB -0.544 28.894 29.460 -0.037 0.000 1.148 405 W HN 0.108 nan 8.180 nan 0.000 0.494 406 Y N 0.754 121.208 120.300 0.257 0.000 2.181 406 Y HA -0.312 4.238 4.550 -0.000 0.000 0.288 406 Y C 2.708 178.550 175.900 -0.096 0.000 1.146 406 Y CA 2.416 60.542 58.100 0.043 0.000 1.164 406 Y CB -1.172 37.426 38.460 0.230 0.000 0.982 406 Y HN 0.071 nan 8.280 nan 0.000 0.515 407 Q N 0.389 120.269 119.800 0.134 0.000 2.084 407 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 407 Q C 2.341 178.311 176.000 -0.050 0.000 0.978 407 Q CA 2.199 58.033 55.803 0.051 0.000 0.844 407 Q CB -0.559 28.216 28.738 0.062 0.000 0.898 407 Q HN 0.430 nan 8.270 nan 0.000 0.426 408 S N -1.254 114.369 115.700 -0.128 0.000 2.442 408 S HA -0.144 4.325 4.470 -0.000 0.000 0.236 408 S C 1.863 176.310 174.600 -0.256 0.000 1.007 408 S CA 1.411 59.501 58.200 -0.184 0.000 0.965 408 S CB -0.938 62.137 63.200 -0.209 0.000 0.773 408 S HN 0.615 nan 8.310 nan 0.000 0.504 409 T N -0.165 114.175 114.554 -0.358 0.000 3.055 409 T HA 0.236 4.586 4.350 -0.000 0.000 0.265 409 T C 1.721 176.328 174.700 -0.155 0.000 1.111 409 T CA 0.526 62.427 62.100 -0.332 0.000 1.118 409 T CB -0.679 67.901 68.868 -0.480 0.000 0.909 409 T HN 0.462 nan 8.240 nan 0.000 0.501 410 I N 1.649 122.163 120.570 -0.094 0.000 2.179 410 I HA 0.037 4.207 4.170 -0.000 0.000 0.242 410 I C -0.741 175.356 176.117 -0.034 0.000 1.088 410 I CA 0.124 61.402 61.300 -0.036 0.000 1.357 410 I CB -1.676 36.324 38.000 -0.001 0.000 1.051 410 I HN 0.289 nan 8.210 nan 0.000 0.409 411 P HA 0.000 nan 4.420 nan 0.000 0.216 411 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 411 P CB 0.000 31.680 31.700 -0.033 0.000 0.726