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 2j0a_1_A DATA FIRST_RESID 50 DATA SEQUENCE ELQLGDIFIA VKTTWAFHRS RLDLLLDTWV SRIRQQTFIF TDSPDERLQE DATA SEQUENCE RLGPHLVVTQ cXXXXXXXAL ScKMAAEFDA FLVSGLRWFc HVDDDNYVNP DATA SEQUENCE KALLQLLKTF PQDRDVYVGK PSLXXXXXXX XXXXXXXXXX XXFWFATGGA DATA SEQUENCE GFcINRQLAL KMVPWASGSH FVDTSALIRL PDDCTVGYII ECKLGGRLQP DATA SEQUENCE SPLFHSHLET LQLLGAAQLP EQVTLSYGVF EGKLNVIKLP GPFSHEEDPS DATA SEQUENCE RFRSLHcLLY PDTPWcPLL 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 50 E HA 0.000 nan 4.350 nan 0.000 0.291 50 E C 0.000 176.658 176.600 0.096 0.000 1.382 50 E CA 0.000 56.445 56.400 0.074 0.000 0.976 50 E CB 0.000 29.742 29.700 0.070 0.000 0.812 51 L N 2.335 123.629 121.223 0.118 0.000 2.485 51 L HA 0.289 4.632 4.340 0.005 0.000 0.275 51 L C -0.260 176.677 176.870 0.112 0.000 1.207 51 L CA 0.813 55.742 54.840 0.149 0.000 0.855 51 L CB 0.470 42.639 42.059 0.182 0.000 1.114 51 L HN 0.128 nan 8.230 nan 0.000 0.485 52 Q N 3.466 123.341 119.800 0.125 0.000 2.496 52 Q HA 0.314 4.656 4.340 0.005 0.000 0.286 52 Q C 0.860 176.928 176.000 0.113 0.000 1.103 52 Q CA -0.780 55.084 55.803 0.101 0.000 0.813 52 Q CB 1.542 30.338 28.738 0.097 0.000 1.444 52 Q HN 0.683 nan 8.270 nan 0.000 0.443 53 L N 0.357 121.635 121.223 0.091 0.000 2.127 53 L HA -0.166 4.177 4.340 0.005 0.000 0.211 53 L C 1.891 178.847 176.870 0.142 0.000 1.089 53 L CA 1.693 56.593 54.840 0.100 0.000 0.757 53 L CB -0.486 41.619 42.059 0.076 0.000 0.899 53 L HN 0.849 nan 8.230 nan 0.000 0.434 54 G N -0.908 107.977 108.800 0.143 0.000 2.498 54 G HA2 -0.200 3.763 3.960 0.005 0.000 0.219 54 G HA3 -0.200 3.763 3.960 0.005 0.000 0.219 54 G C 1.002 176.031 174.900 0.216 0.000 1.119 54 G CA 0.511 45.712 45.100 0.168 0.000 0.766 54 G HN 0.345 nan 8.290 nan 0.000 0.552 55 D N 0.153 120.693 120.400 0.234 0.000 2.349 55 D HA 0.105 4.748 4.640 0.005 0.000 0.224 55 D C 0.622 177.167 176.300 0.409 0.000 1.029 55 D CA 0.258 54.442 54.000 0.305 0.000 0.879 55 D CB 0.584 41.579 40.800 0.325 0.000 0.906 55 D HN 0.318 nan 8.370 nan 0.000 0.528 56 I N 0.426 121.214 120.570 0.363 0.000 2.406 56 I HA 0.246 4.419 4.170 0.005 0.000 0.290 56 I C -0.750 175.626 176.117 0.431 0.000 0.999 56 I CA -1.036 60.496 61.300 0.386 0.000 1.124 56 I CB 1.786 39.921 38.000 0.225 0.000 1.289 56 I HN -0.286 nan 8.210 nan 0.000 0.441 57 F N 7.813 127.970 119.950 0.346 0.000 2.332 57 F HA 0.574 5.104 4.527 0.005 0.000 0.368 57 F C -0.423 175.508 175.800 0.218 0.000 1.110 57 F CA -0.540 57.687 58.000 0.378 0.000 1.087 57 F CB 0.648 39.981 39.000 0.555 0.000 1.235 57 F HN 0.230 nan 8.300 nan 0.000 0.470 58 I N 6.348 126.951 120.570 0.055 0.000 2.304 58 I HA 0.456 4.629 4.170 0.005 0.000 0.291 58 I C -0.043 176.085 176.117 0.018 0.000 1.018 58 I CA -0.533 60.766 61.300 -0.001 0.000 1.260 58 I CB 1.178 39.219 38.000 0.069 0.000 1.390 58 I HN 0.679 nan 8.210 nan 0.000 0.475 59 A N 6.893 129.737 122.820 0.040 0.000 2.276 59 A HA 0.739 5.062 4.320 0.005 0.000 0.316 59 A C -0.483 177.165 177.584 0.106 0.000 1.229 59 A CA -0.486 51.717 52.037 0.277 0.000 0.851 59 A CB 0.873 20.123 19.000 0.416 0.000 1.165 59 A HN 0.472 nan 8.150 nan 0.000 0.513 60 V N 3.204 123.286 119.914 0.280 0.000 2.384 60 V HA 0.347 4.469 4.120 0.005 0.000 0.287 60 V C 0.262 176.541 176.094 0.308 0.000 1.020 60 V CA -0.723 61.690 62.300 0.188 0.000 0.850 60 V CB 1.368 33.306 31.823 0.192 0.000 0.987 60 V HN 0.922 nan 8.190 nan 0.000 0.436 61 K N 2.993 123.533 120.400 0.233 0.000 2.258 61 K HA 0.612 4.935 4.320 0.005 0.000 0.284 61 K C -0.302 176.470 176.600 0.288 0.000 1.051 61 K CA -0.012 56.471 56.287 0.327 0.000 0.923 61 K CB 1.296 34.022 32.500 0.376 0.000 1.046 61 K HN 0.834 nan 8.250 nan 0.000 0.474 62 T N 1.226 115.966 114.554 0.311 0.000 2.696 62 T HA 0.435 4.788 4.350 0.005 0.000 0.291 62 T C -1.477 173.390 174.700 0.279 0.000 1.095 62 T CA -0.447 61.842 62.100 0.315 0.000 1.026 62 T CB 1.889 70.950 68.868 0.322 0.000 1.390 62 T HN 0.638 nan 8.240 nan 0.000 0.513 63 T N 0.217 114.903 114.554 0.220 0.000 2.868 63 T HA 0.428 4.781 4.350 0.005 0.000 0.306 63 T C 0.715 175.286 174.700 -0.216 0.000 1.224 63 T CA -0.288 61.820 62.100 0.014 0.000 1.012 63 T CB 0.811 69.569 68.868 -0.184 0.000 1.221 63 T HN 0.739 nan 8.240 nan 0.000 0.499 64 W N 2.196 123.275 121.300 -0.369 0.000 2.321 64 W HA -0.072 4.590 4.660 0.005 0.000 0.306 64 W C 1.518 177.682 176.519 -0.592 0.000 1.217 64 W CA 1.520 58.364 57.345 -0.836 0.000 1.257 64 W CB -1.633 27.582 29.460 -0.408 0.000 1.145 64 W HN 0.726 nan 8.180 nan 0.000 0.509 65 A N 0.085 122.271 122.820 -1.056 0.000 2.178 65 A HA -0.063 4.260 4.320 0.005 0.000 0.218 65 A C 1.329 178.654 177.584 -0.431 0.000 1.157 65 A CA 1.076 52.553 52.037 -0.934 0.000 0.689 65 A CB -1.024 17.134 19.000 -1.403 0.000 0.787 65 A HN 0.304 nan 8.150 nan 0.000 0.465 66 F N -1.590 118.248 119.950 -0.187 0.000 2.682 66 F HA 0.238 4.768 4.527 0.005 0.000 0.308 66 F C 1.675 177.546 175.800 0.119 0.000 1.093 66 F CA -0.882 57.106 58.000 -0.020 0.000 1.244 66 F CB -0.941 38.067 39.000 0.013 0.000 1.052 66 F HN 0.381 nan 8.300 nan 0.000 0.573 67 H N -0.205 118.985 119.070 0.200 0.000 2.289 67 H HA -0.131 4.428 4.556 0.005 0.000 0.296 67 H C 2.078 177.465 175.328 0.098 0.000 1.091 67 H CA 1.297 57.430 56.048 0.141 0.000 1.274 67 H CB 0.339 30.183 29.762 0.137 0.000 1.364 67 H HN -0.029 nan 8.280 nan 0.000 0.490 68 R N 0.526 121.166 120.500 0.233 0.000 2.062 68 R HA -0.072 4.271 4.340 0.005 0.000 0.229 68 R C 2.696 179.052 176.300 0.092 0.000 1.128 68 R CA 1.327 57.502 56.100 0.125 0.000 0.960 68 R CB -0.835 29.527 30.300 0.103 0.000 0.855 68 R HN 0.401 nan 8.270 nan 0.000 0.432 69 S N 0.433 116.210 115.700 0.129 0.000 2.402 69 S HA -0.043 4.430 4.470 0.005 0.000 0.229 69 S C 1.860 176.486 174.600 0.043 0.000 1.021 69 S CA 0.773 59.024 58.200 0.085 0.000 0.974 69 S CB 0.039 63.323 63.200 0.141 0.000 0.800 69 S HN 0.282 nan 8.310 nan 0.000 0.484 70 R N -1.024 119.529 120.500 0.088 0.000 2.320 70 R HA 0.410 4.753 4.340 0.005 0.000 0.193 70 R C 1.999 178.351 176.300 0.086 0.000 0.885 70 R CA -0.122 56.022 56.100 0.073 0.000 1.085 70 R CB -0.366 29.944 30.300 0.017 0.000 1.253 70 R HN 0.203 nan 8.270 nan 0.000 0.636 71 L N 1.981 123.266 121.223 0.103 0.000 2.072 71 L HA -0.098 4.245 4.340 0.005 0.000 0.205 71 L C 1.153 178.000 176.870 -0.039 0.000 1.079 71 L CA 1.945 56.812 54.840 0.047 0.000 0.752 71 L CB -0.742 41.359 42.059 0.069 0.000 0.906 71 L HN 0.150 nan 8.230 nan 0.000 0.436 72 D N -0.133 120.248 120.400 -0.032 0.000 2.133 72 D HA -0.252 4.391 4.640 0.005 0.000 0.195 72 D C 2.129 178.357 176.300 -0.120 0.000 0.997 72 D CA 1.094 55.042 54.000 -0.086 0.000 0.840 72 D CB -0.267 40.489 40.800 -0.073 0.000 0.947 72 D HN 0.197 nan 8.370 nan 0.000 0.452 73 L N 0.727 121.899 121.223 -0.085 0.000 2.042 73 L HA -0.160 4.183 4.340 0.005 0.000 0.210 73 L C 2.189 179.026 176.870 -0.054 0.000 1.076 73 L CA 1.491 56.287 54.840 -0.073 0.000 0.749 73 L CB -0.543 41.508 42.059 -0.013 0.000 0.893 73 L HN 0.042 nan 8.230 nan 0.000 0.432 74 L N -1.489 119.696 121.223 -0.064 0.000 2.093 74 L HA -0.209 4.134 4.340 0.005 0.000 0.208 74 L C 2.535 179.131 176.870 -0.457 0.000 1.085 74 L CA 1.014 55.703 54.840 -0.252 0.000 0.755 74 L CB -0.648 41.252 42.059 -0.265 0.000 0.904 74 L HN 0.316 nan 8.230 nan 0.000 0.435 75 L N -0.290 120.731 121.223 -0.335 0.000 2.083 75 L HA -0.208 4.135 4.340 0.005 0.000 0.209 75 L C 2.153 178.865 176.870 -0.264 0.000 1.083 75 L CA 1.123 55.769 54.840 -0.323 0.000 0.752 75 L CB -0.667 41.246 42.059 -0.243 0.000 0.899 75 L HN 0.309 nan 8.230 nan 0.000 0.433 76 D N -0.605 119.658 120.400 -0.228 0.000 2.178 76 D HA -0.097 4.546 4.640 0.005 0.000 0.202 76 D C 1.798 178.025 176.300 -0.122 0.000 0.974 76 D CA 1.638 55.527 54.000 -0.185 0.000 0.841 76 D CB 0.004 40.608 40.800 -0.326 0.000 0.953 76 D HN 0.465 nan 8.370 nan 0.000 0.478 77 T N -2.242 112.153 114.554 -0.265 0.000 2.281 77 T HA 0.009 4.362 4.350 0.005 0.000 0.180 77 T C 1.831 176.258 174.700 -0.455 0.000 0.683 77 T CA -0.118 61.635 62.100 -0.579 0.000 1.735 77 T CB -0.838 67.987 68.868 -0.071 0.000 3.036 77 T HN 0.259 nan 8.240 nan 0.000 0.399 78 W N 1.573 122.678 121.300 -0.325 0.000 2.402 78 W HA 0.036 4.699 4.660 0.006 0.000 0.286 78 W C 1.485 177.858 176.519 -0.245 0.000 1.221 78 W CA 0.697 57.844 57.345 -0.330 0.000 1.257 78 W CB -1.460 27.476 29.460 -0.874 0.000 1.120 78 W HN 0.206 nan 8.180 nan 0.000 0.551 79 V N 2.961 122.340 119.914 -0.892 0.000 2.490 79 V HA -0.338 3.785 4.120 0.005 0.000 0.250 79 V C 2.977 178.841 176.094 -0.385 0.000 1.061 79 V CA 2.696 64.509 62.300 -0.812 0.000 1.064 79 V CB -1.344 29.888 31.823 -0.986 0.000 0.670 79 V HN 0.395 nan 8.190 nan 0.000 0.461 80 S N 0.458 115.980 115.700 -0.297 0.000 2.469 80 S HA -0.156 4.317 4.470 0.005 0.000 0.238 80 S C 1.814 176.331 174.600 -0.138 0.000 0.998 80 S CA 0.791 58.881 58.200 -0.184 0.000 0.957 80 S CB -0.282 62.855 63.200 -0.106 0.000 0.764 80 S HN 0.529 nan 8.310 nan 0.000 0.514 81 R N -0.039 120.389 120.500 -0.120 0.000 2.312 81 R HA 0.440 4.783 4.340 0.005 0.000 0.205 81 R C 0.327 176.593 176.300 -0.057 0.000 0.904 81 R CA 0.152 56.175 56.100 -0.130 0.000 1.052 81 R CB -0.447 29.729 30.300 -0.207 0.000 1.014 81 R HN 0.529 nan 8.270 nan 0.000 0.503 82 I N 0.062 120.604 120.570 -0.046 0.000 3.013 82 I HA 0.167 4.340 4.170 0.005 0.000 0.321 82 I C 1.367 177.433 176.117 -0.085 0.000 1.497 82 I CA -0.189 61.106 61.300 -0.007 0.000 0.862 82 I CB 0.109 38.166 38.000 0.095 0.000 1.654 82 I HN -0.177 nan 8.210 nan 0.000 0.609 83 R N 0.224 120.613 120.500 -0.186 0.000 2.096 83 R HA -0.141 4.202 4.340 0.005 0.000 0.235 83 R C 1.365 177.421 176.300 -0.406 0.000 1.127 83 R CA 1.545 57.436 56.100 -0.348 0.000 0.968 83 R CB 0.219 30.288 30.300 -0.386 0.000 0.861 83 R HN 0.394 nan 8.270 nan 0.000 0.440 84 Q N -0.030 119.651 119.800 -0.198 0.000 2.291 84 Q HA -0.133 4.210 4.340 0.005 0.000 0.206 84 Q C 1.419 177.504 176.000 0.141 0.000 0.976 84 Q CA 1.148 56.927 55.803 -0.040 0.000 0.875 84 Q CB 0.139 28.897 28.738 0.034 0.000 0.927 84 Q HN 0.434 nan 8.270 nan 0.000 0.450 85 Q N -0.463 119.388 119.800 0.085 0.000 2.282 85 Q HA 0.147 4.490 4.340 0.005 0.000 0.206 85 Q C -0.006 176.063 176.000 0.114 0.000 0.878 85 Q CA 0.256 56.174 55.803 0.191 0.000 0.944 85 Q CB 0.875 29.715 28.738 0.171 0.000 1.100 85 Q HN 0.136 nan 8.270 nan 0.000 0.509 86 T N 1.176 115.675 114.554 -0.092 0.000 2.794 86 T HA 0.593 4.946 4.350 0.005 0.000 0.280 86 T C -0.618 173.846 174.700 -0.393 0.000 0.987 86 T CA -0.257 61.766 62.100 -0.128 0.000 0.993 86 T CB 0.486 69.271 68.868 -0.139 0.000 0.939 86 T HN -0.105 nan 8.240 nan 0.000 0.449 87 F N 2.841 122.715 119.950 -0.127 0.000 2.518 87 F HA 0.512 5.042 4.527 0.005 0.000 0.323 87 F C -0.204 175.530 175.800 -0.110 0.000 1.129 87 F CA -1.258 56.646 58.000 -0.160 0.000 0.920 87 F CB 1.412 40.263 39.000 -0.248 0.000 1.160 87 F HN 0.259 nan 8.300 nan 0.000 0.440 88 I N 4.305 124.801 120.570 -0.124 0.000 2.312 88 I HA 0.248 4.421 4.170 0.005 0.000 0.290 88 I C -0.737 175.273 176.117 -0.178 0.000 1.008 88 I CA -0.765 60.507 61.300 -0.047 0.000 1.226 88 I CB 0.509 38.462 38.000 -0.078 0.000 1.371 88 I HN 0.397 nan 8.210 nan 0.000 0.468 89 F N 4.550 124.616 119.950 0.193 0.000 2.385 89 F HA 0.452 4.982 4.527 0.005 0.000 0.360 89 F C 0.880 176.807 175.800 0.211 0.000 1.122 89 F CA -0.168 57.960 58.000 0.213 0.000 1.090 89 F CB 1.631 40.778 39.000 0.245 0.000 1.150 89 F HN 0.406 nan 8.300 nan 0.000 0.472 90 T N 0.446 115.181 114.554 0.302 0.000 2.742 90 T HA 0.353 4.706 4.350 0.005 0.000 0.282 90 T C -0.317 174.553 174.700 0.285 0.000 1.025 90 T CA -0.531 61.761 62.100 0.319 0.000 1.020 90 T CB 1.307 70.416 68.868 0.402 0.000 1.317 90 T HN 0.606 nan 8.240 nan 0.000 0.538 91 D N -0.505 120.072 120.400 0.294 0.000 2.527 91 D HA 0.406 5.049 4.640 0.005 0.000 0.224 91 D C -0.039 176.393 176.300 0.221 0.000 1.217 91 D CA -0.240 53.910 54.000 0.249 0.000 0.819 91 D CB 0.426 41.378 40.800 0.253 0.000 1.061 91 D HN 0.252 nan 8.370 nan 0.000 0.515 92 S N 0.309 116.155 115.700 0.244 0.000 2.537 92 S HA 0.555 5.027 4.470 0.005 0.000 0.270 92 S C -2.782 171.938 174.600 0.200 0.000 1.142 92 S CA -1.235 57.053 58.200 0.147 0.000 0.870 92 S CB 1.507 64.723 63.200 0.027 0.000 1.112 92 S HN -0.107 nan 8.310 nan 0.000 0.466 93 P HA 0.358 nan 4.420 nan 0.000 0.271 93 P C -1.235 176.135 177.300 0.117 0.000 1.244 93 P CA 0.043 63.195 63.100 0.086 0.000 0.793 93 P CB 0.341 32.063 31.700 0.037 0.000 0.984 94 D N -1.636 118.798 120.400 0.056 0.000 2.861 94 D HA 0.054 4.697 4.640 0.005 0.000 0.216 94 D C 0.706 177.004 176.300 -0.004 0.000 1.323 94 D CA -0.409 53.619 54.000 0.047 0.000 0.917 94 D CB 1.201 41.989 40.800 -0.019 0.000 1.582 94 D HN 0.356 nan 8.370 nan 0.000 0.576 95 E N 2.566 122.770 120.200 0.005 0.000 2.038 95 E HA -0.234 4.118 4.350 0.005 0.000 0.195 95 E C 1.339 177.923 176.600 -0.026 0.000 1.000 95 E CA 1.270 57.664 56.400 -0.010 0.000 0.803 95 E CB 0.306 30.004 29.700 -0.004 0.000 0.750 95 E HN 0.434 nan 8.360 nan 0.000 0.448 96 R N 0.046 120.530 120.500 -0.026 0.000 2.073 96 R HA -0.085 4.258 4.340 0.005 0.000 0.234 96 R C 2.610 178.865 176.300 -0.075 0.000 1.134 96 R CA 1.495 57.568 56.100 -0.045 0.000 0.952 96 R CB -0.316 29.962 30.300 -0.037 0.000 0.850 96 R HN 0.259 nan 8.270 nan 0.000 0.433 97 L N 0.200 121.362 121.223 -0.101 0.000 2.156 97 L HA -0.138 4.205 4.340 0.005 0.000 0.208 97 L C 2.589 179.390 176.870 -0.114 0.000 1.095 97 L CA 0.926 55.681 54.840 -0.142 0.000 0.770 97 L CB -0.341 41.578 42.059 -0.234 0.000 0.914 97 L HN 0.162 nan 8.230 nan 0.000 0.439 98 Q N 0.726 120.476 119.800 -0.083 0.000 2.124 98 Q HA -0.244 4.099 4.340 0.005 0.000 0.202 98 Q C 1.989 177.957 176.000 -0.054 0.000 0.977 98 Q CA 1.776 57.544 55.803 -0.058 0.000 0.850 98 Q CB -0.039 28.679 28.738 -0.034 0.000 0.901 98 Q HN 0.447 nan 8.270 nan 0.000 0.429 99 E N -0.231 119.937 120.200 -0.054 0.000 2.023 99 E HA -0.239 4.113 4.350 0.005 0.000 0.196 99 E C 1.922 178.481 176.600 -0.069 0.000 1.003 99 E CA 1.344 57.713 56.400 -0.052 0.000 0.809 99 E CB -0.067 29.604 29.700 -0.048 0.000 0.755 99 E HN 0.294 nan 8.360 nan 0.000 0.449 100 R N -0.519 119.927 120.500 -0.090 0.000 2.189 100 R HA -0.018 4.325 4.340 0.005 0.000 0.218 100 R C 2.045 178.259 176.300 -0.143 0.000 1.074 100 R CA 0.755 56.785 56.100 -0.116 0.000 0.991 100 R CB 0.113 30.332 30.300 -0.134 0.000 0.883 100 R HN 0.318 nan 8.270 nan 0.000 0.457 101 L N -1.908 119.239 121.223 -0.126 0.000 2.803 101 L HA 0.241 4.584 4.340 0.005 0.000 0.246 101 L C 1.388 178.230 176.870 -0.046 0.000 1.100 101 L CA 0.221 54.980 54.840 -0.136 0.000 0.919 101 L CB 0.194 42.169 42.059 -0.139 0.000 1.285 101 L HN 0.275 nan 8.230 nan 0.000 0.522 102 G N 2.145 110.925 108.800 -0.033 0.000 2.672 102 G HA2 -0.340 3.623 3.960 0.005 0.000 0.324 102 G HA3 -0.340 3.623 3.960 0.005 0.000 0.324 102 G C -1.413 173.499 174.900 0.020 0.000 1.286 102 G CA 0.544 45.645 45.100 0.002 0.000 1.004 102 G HN 0.234 nan 8.290 nan 0.000 0.548 103 P HA -0.014 nan 4.420 nan 0.000 0.230 103 P C 1.106 178.415 177.300 0.014 0.000 1.158 103 P CA 1.621 64.743 63.100 0.037 0.000 0.769 103 P CB -0.294 31.436 31.700 0.049 0.000 0.807 104 H N -0.861 118.140 119.070 -0.115 0.000 2.545 104 H HA 0.028 4.587 4.556 0.005 0.000 0.282 104 H C 0.686 175.880 175.328 -0.223 0.000 1.020 104 H CA 0.137 56.001 56.048 -0.307 0.000 1.243 104 H CB 0.101 29.525 29.762 -0.563 0.000 1.377 104 H HN 0.134 nan 8.280 nan 0.000 0.581 105 L N 1.901 123.091 121.223 -0.056 0.000 2.260 105 L HA 0.189 4.532 4.340 0.005 0.000 0.289 105 L C -0.605 176.215 176.870 -0.084 0.000 1.057 105 L CA -0.299 54.484 54.840 -0.095 0.000 0.811 105 L CB 0.947 42.956 42.059 -0.084 0.000 1.184 105 L HN -0.250 nan 8.230 nan 0.000 0.429 106 V N 6.398 126.211 119.914 -0.169 0.000 2.311 106 V HA 0.266 4.389 4.120 0.005 0.000 0.275 106 V C -0.099 176.000 176.094 0.007 0.000 1.022 106 V CA -0.645 61.579 62.300 -0.127 0.000 0.830 106 V CB 1.387 32.988 31.823 -0.369 0.000 1.012 106 V HN 0.573 nan 8.190 nan 0.000 0.452 107 V N 5.844 125.794 119.914 0.061 0.000 2.353 107 V HA 0.499 4.622 4.120 0.005 0.000 0.264 107 V C 0.668 176.843 176.094 0.135 0.000 1.049 107 V CA 0.029 62.397 62.300 0.113 0.000 0.896 107 V CB 1.236 33.122 31.823 0.105 0.000 1.025 107 V HN 0.995 nan 8.190 nan 0.000 0.475 108 T N 4.227 118.890 114.554 0.181 0.000 2.913 108 T HA 0.437 4.790 4.350 0.005 0.000 0.297 108 T C -0.186 174.596 174.700 0.137 0.000 1.029 108 T CA -0.485 61.721 62.100 0.178 0.000 1.104 108 T CB 1.369 70.373 68.868 0.227 0.000 0.964 108 T HN 0.748 nan 8.240 nan 0.000 0.532 109 Q N 2.111 121.977 119.800 0.111 0.000 2.674 109 Q HA 0.354 4.697 4.340 0.005 0.000 0.249 109 Q C -0.761 175.287 176.000 0.079 0.000 1.011 109 Q CA -0.388 55.466 55.803 0.086 0.000 0.734 109 Q CB 1.077 29.854 28.738 0.064 0.000 1.201 109 Q HN 0.806 nan 8.270 nan 0.000 0.498 119 L N 1.593 122.807 121.223 -0.014 0.000 2.334 119 L HA 0.643 4.986 4.340 0.005 0.000 0.270 119 L C 1.215 178.104 176.870 0.031 0.000 1.018 119 L CA 0.097 54.945 54.840 0.013 0.000 0.811 119 L CB 1.395 43.471 42.059 0.027 0.000 1.271 119 L HN 0.659 nan 8.230 nan 0.000 0.443 120 S N -0.205 115.527 115.700 0.052 0.000 2.580 120 S HA -0.046 4.427 4.470 0.005 0.000 0.266 120 S C 1.420 176.065 174.600 0.075 0.000 1.354 120 S CA 0.112 58.350 58.200 0.062 0.000 1.008 120 S CB 0.279 63.526 63.200 0.077 0.000 0.898 120 S HN 0.788 nan 8.310 nan 0.000 0.555 121 c N 2.087 120.733 118.600 0.077 0.000 2.429 121 c HA -0.002 4.571 4.570 0.005 0.000 0.277 121 c C 2.636 176.794 174.090 0.115 0.000 1.262 121 c CA 1.031 57.412 56.329 0.086 0.000 1.733 121 c CB -1.596 40.964 42.510 0.083 0.000 2.010 121 c HN 1.031 nan 8.230 nan 0.000 0.483 122 K N -0.175 120.307 120.400 0.136 0.000 2.057 122 K HA -0.183 4.140 4.320 0.005 0.000 0.207 122 K C 1.966 178.627 176.600 0.102 0.000 1.049 122 K CA 1.785 58.170 56.287 0.163 0.000 0.931 122 K CB -0.384 32.242 32.500 0.209 0.000 0.714 122 K HN 0.470 nan 8.250 nan 0.000 0.440 123 M N 1.002 120.674 119.600 0.119 0.000 2.175 123 M HA -0.067 4.416 4.480 0.005 0.000 0.264 123 M C 1.965 178.375 176.300 0.184 0.000 1.063 123 M CA 1.502 56.889 55.300 0.145 0.000 1.119 123 M CB -0.259 32.450 32.600 0.181 0.000 1.377 123 M HN 0.108 nan 8.290 nan 0.000 0.415 124 A N -0.027 122.879 122.820 0.142 0.000 1.908 124 A HA -0.013 4.310 4.320 0.005 0.000 0.218 124 A C 2.400 180.038 177.584 0.089 0.000 1.181 124 A CA 2.155 54.263 52.037 0.118 0.000 0.627 124 A CB -1.500 17.539 19.000 0.065 0.000 0.818 124 A HN 0.658 nan 8.150 nan 0.000 0.445 125 A N -0.149 122.710 122.820 0.066 0.000 1.908 125 A HA -0.207 4.116 4.320 0.005 0.000 0.218 125 A C 1.922 179.431 177.584 -0.125 0.000 1.181 125 A CA 1.762 53.840 52.037 0.068 0.000 0.627 125 A CB -0.561 18.559 19.000 0.200 0.000 0.818 125 A HN 0.668 nan 8.150 nan 0.000 0.445 126 E N -1.299 118.652 120.200 -0.414 0.000 2.072 126 E HA -0.147 4.206 4.350 0.005 0.000 0.191 126 E C 1.740 178.160 176.600 -0.300 0.000 0.985 126 E CA 1.206 57.235 56.400 -0.617 0.000 0.801 126 E CB -0.299 29.186 29.700 -0.357 0.000 0.750 126 E HN 0.698 nan 8.360 nan 0.000 0.452 127 F N 1.635 121.424 119.950 -0.269 0.000 2.102 127 F HA -0.215 4.314 4.527 0.004 0.000 0.298 127 F C 2.351 178.019 175.800 -0.220 0.000 1.105 127 F CA 1.403 59.187 58.000 -0.360 0.000 1.239 127 F CB -0.029 38.815 39.000 -0.261 0.000 0.991 127 F HN 0.051 nan 8.300 nan 0.000 0.474 128 D N 0.137 120.566 120.400 0.048 0.000 2.097 128 D HA -0.189 4.454 4.640 0.005 0.000 0.195 128 D C 2.285 178.544 176.300 -0.069 0.000 0.989 128 D CA 1.308 55.305 54.000 -0.005 0.000 0.827 128 D CB -0.029 40.785 40.800 0.024 0.000 0.966 128 D HN 0.269 nan 8.370 nan 0.000 0.456 129 A N 0.515 123.317 122.820 -0.030 0.000 1.908 129 A HA -0.191 4.132 4.320 0.005 0.000 0.218 129 A C 2.074 179.364 177.584 -0.491 0.000 1.181 129 A CA 1.218 53.222 52.037 -0.055 0.000 0.627 129 A CB -1.092 18.133 19.000 0.375 0.000 0.818 129 A HN 0.419 nan 8.150 nan 0.000 0.445 130 F N 0.761 120.191 119.950 -0.866 0.000 2.102 130 F HA -0.147 4.382 4.527 0.004 0.000 0.298 130 F C 1.853 177.304 175.800 -0.582 0.000 1.105 130 F CA 1.726 59.018 58.000 -1.179 0.000 1.239 130 F CB -0.551 37.945 39.000 -0.840 0.000 0.991 130 F HN 0.143 nan 8.300 nan 0.000 0.474 131 L N -0.531 120.302 121.223 -0.650 0.000 2.046 131 L HA -0.205 4.138 4.340 0.005 0.000 0.208 131 L C 2.443 179.053 176.870 -0.433 0.000 1.077 131 L CA 1.039 55.518 54.840 -0.601 0.000 0.747 131 L CB -0.935 40.955 42.059 -0.281 0.000 0.896 131 L HN 0.018 nan 8.230 nan 0.000 0.432 132 V N 0.032 119.759 119.914 -0.311 0.000 2.392 132 V HA -0.315 3.808 4.120 0.005 0.000 0.249 132 V C 2.776 178.736 176.094 -0.222 0.000 1.059 132 V CA 2.074 64.248 62.300 -0.211 0.000 1.051 132 V CB -0.659 31.085 31.823 -0.133 0.000 0.658 132 V HN 0.674 nan 8.190 nan 0.000 0.455 133 S N 0.308 115.820 115.700 -0.314 0.000 2.399 133 S HA -0.033 4.440 4.470 0.005 0.000 0.231 133 S C 1.887 176.391 174.600 -0.161 0.000 1.022 133 S CA 1.603 59.682 58.200 -0.202 0.000 0.983 133 S CB -0.306 62.779 63.200 -0.192 0.000 0.803 133 S HN 1.351 nan 8.310 nan 0.000 0.480 134 G N 0.704 109.325 108.800 -0.299 0.000 2.184 134 G HA2 -0.238 3.725 3.960 0.005 0.000 0.264 134 G HA3 -0.238 3.725 3.960 0.005 0.000 0.264 134 G C 0.058 174.869 174.900 -0.148 0.000 0.975 134 G CA 0.467 45.434 45.100 -0.222 0.000 0.642 134 G HN 0.600 nan 8.290 nan 0.000 0.536 135 L N -0.383 120.785 121.223 -0.092 0.000 2.452 135 L HA 0.335 4.678 4.340 0.005 0.000 0.267 135 L C 2.040 179.035 176.870 0.208 0.000 1.188 135 L CA -0.152 54.781 54.840 0.154 0.000 0.821 135 L CB 0.466 42.750 42.059 0.376 0.000 1.102 135 L HN 0.213 nan 8.230 nan 0.000 0.470 136 R N 1.238 121.883 120.500 0.243 0.000 2.092 136 R HA -0.061 4.282 4.340 0.005 0.000 0.231 136 R C -0.452 175.906 176.300 0.096 0.000 1.119 136 R CA 1.090 57.257 56.100 0.110 0.000 0.970 136 R CB 0.229 30.572 30.300 0.073 0.000 0.864 136 R HN 0.540 nan 8.270 nan 0.000 0.440 137 W N -0.540 121.004 121.300 0.407 0.000 2.702 137 W HA 0.316 4.978 4.660 0.003 0.000 0.331 137 W C -1.151 175.472 176.519 0.174 0.000 1.049 137 W CA -1.011 56.501 57.345 0.279 0.000 1.230 137 W CB 1.180 30.748 29.460 0.180 0.000 1.408 137 W HN -0.142 nan 8.180 nan 0.000 0.492 138 F N 3.952 123.769 119.950 -0.222 0.000 2.426 138 F HA 0.661 5.191 4.527 0.004 0.000 0.348 138 F C -0.735 174.963 175.800 -0.169 0.000 1.124 138 F CA -1.286 56.323 58.000 -0.651 0.000 1.008 138 F CB 0.575 38.596 39.000 -1.632 0.000 1.139 138 F HN 0.210 nan 8.300 nan 0.000 0.452 139 c N 5.795 124.010 118.600 -0.642 0.000 2.340 139 c HA 0.346 4.919 4.570 0.005 0.000 0.323 139 c C -0.569 172.898 174.090 -1.039 0.000 1.260 139 c CA -0.715 55.212 56.329 -0.669 0.000 1.464 139 c CB 0.016 42.376 42.510 -0.251 0.000 2.156 139 c HN 0.887 nan 8.230 nan 0.000 0.476 140 H N 2.260 120.514 119.070 -1.359 0.000 2.527 140 H HA 0.674 5.233 4.556 0.005 0.000 0.321 140 H C -0.182 174.801 175.328 -0.575 0.000 1.087 140 H CA 0.023 55.451 56.048 -1.033 0.000 1.337 140 H CB 0.924 29.966 29.762 -1.200 0.000 1.440 140 H HN 0.644 nan 8.280 nan 0.000 0.490 141 V N 1.790 121.105 119.914 -0.997 0.000 3.130 141 V HA 0.498 4.620 4.120 0.005 0.000 0.310 141 V C -0.625 175.153 176.094 -0.526 0.000 1.158 141 V CA -1.088 60.855 62.300 -0.595 0.000 1.029 141 V CB 2.272 33.928 31.823 -0.278 0.000 1.057 141 V HN 0.730 nan 8.190 nan 0.000 0.436 142 D N 1.419 121.744 120.400 -0.125 0.000 2.388 142 D HA 0.315 4.958 4.640 0.005 0.000 0.254 142 D C 0.426 176.791 176.300 0.108 0.000 1.111 142 D CA 0.305 54.339 54.000 0.057 0.000 0.993 142 D CB 1.486 42.362 40.800 0.127 0.000 1.118 142 D HN 0.924 nan 8.370 nan 0.000 0.502 143 D N -1.019 119.460 120.400 0.132 0.000 2.371 143 D HA -0.142 4.501 4.640 0.005 0.000 0.221 143 D C 0.346 176.720 176.300 0.123 0.000 0.986 143 D CA 0.421 54.511 54.000 0.150 0.000 0.899 143 D CB -0.203 40.691 40.800 0.156 0.000 0.902 143 D HN 0.289 nan 8.370 nan 0.000 0.530 144 D N -1.106 119.305 120.400 0.017 0.000 2.424 144 D HA 0.073 4.716 4.640 0.005 0.000 0.220 144 D C -0.595 175.773 176.300 0.112 0.000 1.150 144 D CA -0.667 53.197 54.000 -0.227 0.000 0.831 144 D CB -1.047 39.299 40.800 -0.756 0.000 0.981 144 D HN 0.044 nan 8.370 nan 0.000 0.500 145 N N -0.128 118.747 118.700 0.293 0.000 2.456 145 N HA 0.318 5.061 4.740 0.005 0.000 0.296 145 N C -1.517 174.152 175.510 0.265 0.000 1.102 145 N CA -0.721 52.500 53.050 0.284 0.000 0.924 145 N CB 1.318 39.833 38.487 0.047 0.000 1.186 145 N HN 0.064 nan 8.380 nan 0.000 0.492 146 Y N 1.560 121.671 120.300 -0.315 0.000 2.330 146 Y HA 0.514 5.066 4.550 0.005 0.000 0.336 146 Y C -0.941 174.435 175.900 -0.873 0.000 1.036 146 Y CA -0.664 56.953 58.100 -0.805 0.000 1.125 146 Y CB 0.837 38.569 38.460 -1.212 0.000 1.194 146 Y HN 0.172 nan 8.280 nan 0.000 0.469 147 V N 6.159 125.036 119.914 -1.730 0.000 2.448 147 V HA 0.233 4.356 4.120 0.005 0.000 0.295 147 V C -0.561 175.169 176.094 -0.607 0.000 1.025 147 V CA -1.103 60.524 62.300 -1.122 0.000 0.859 147 V CB 1.518 32.448 31.823 -1.488 0.000 0.988 147 V HN 0.749 nan 8.190 nan 0.000 0.431 148 N N 7.306 125.873 118.700 -0.222 0.000 2.500 148 N HA 0.303 5.046 4.740 0.005 0.000 0.236 148 N C -1.519 173.939 175.510 -0.087 0.000 1.022 148 N CA -2.093 50.940 53.050 -0.029 0.000 0.935 148 N CB 1.935 40.418 38.487 -0.006 0.000 1.147 148 N HN 0.291 nan 8.380 nan 0.000 0.512 149 P HA -0.129 nan 4.420 nan 0.000 0.221 149 P C 1.169 178.454 177.300 -0.025 0.000 1.150 149 P CA 0.776 63.856 63.100 -0.033 0.000 0.800 149 P CB 0.525 32.243 31.700 0.030 0.000 0.787 150 K N 0.953 121.355 120.400 0.004 0.000 2.025 150 K HA -0.075 4.248 4.320 0.005 0.000 0.207 150 K C 1.988 178.553 176.600 -0.059 0.000 1.049 150 K CA 1.607 57.885 56.287 -0.015 0.000 0.933 150 K CB -0.783 31.715 32.500 -0.003 0.000 0.714 150 K HN -0.025 nan 8.250 nan 0.000 0.438 151 A N 1.705 124.475 122.820 -0.083 0.000 1.933 151 A HA -0.137 4.186 4.320 0.005 0.000 0.218 151 A C 2.172 179.664 177.584 -0.154 0.000 1.175 151 A CA 1.310 53.275 52.037 -0.119 0.000 0.628 151 A CB -0.571 18.347 19.000 -0.137 0.000 0.814 151 A HN 0.374 nan 8.150 nan 0.000 0.444 152 L N -0.695 120.426 121.223 -0.171 0.000 2.012 152 L HA -0.132 4.211 4.340 0.005 0.000 0.210 152 L C 2.240 179.014 176.870 -0.159 0.000 1.073 152 L CA 2.157 56.880 54.840 -0.194 0.000 0.748 152 L CB -0.645 41.298 42.059 -0.193 0.000 0.891 152 L HN 0.343 nan 8.230 nan 0.000 0.431 153 L N -0.685 120.470 121.223 -0.114 0.000 2.046 153 L HA -0.188 4.155 4.340 0.005 0.000 0.208 153 L C 2.471 179.287 176.870 -0.091 0.000 1.077 153 L CA 1.652 56.435 54.840 -0.094 0.000 0.747 153 L CB -0.888 41.147 42.059 -0.041 0.000 0.896 153 L HN 0.355 nan 8.230 nan 0.000 0.432 154 Q N -0.631 119.119 119.800 -0.082 0.000 2.135 154 Q HA -0.202 4.141 4.340 0.005 0.000 0.204 154 Q C 2.256 178.199 176.000 -0.095 0.000 0.981 154 Q CA 1.904 57.660 55.803 -0.077 0.000 0.856 154 Q CB -0.778 27.916 28.738 -0.074 0.000 0.902 154 Q HN 0.527 nan 8.270 nan 0.000 0.425 155 L N 0.014 121.170 121.223 -0.112 0.000 2.027 155 L HA -0.094 4.248 4.340 0.005 0.000 0.206 155 L C 2.056 178.881 176.870 -0.075 0.000 1.074 155 L CA 1.447 56.226 54.840 -0.101 0.000 0.745 155 L CB -0.541 41.475 42.059 -0.071 0.000 0.898 155 L HN 0.143 nan 8.230 nan 0.000 0.433 156 L N -0.642 120.503 121.223 -0.130 0.000 2.141 156 L HA -0.187 4.156 4.340 0.005 0.000 0.209 156 L C 2.431 179.291 176.870 -0.016 0.000 1.094 156 L CA 1.151 55.843 54.840 -0.247 0.000 0.763 156 L CB -0.589 40.995 42.059 -0.791 0.000 0.908 156 L HN 0.270 nan 8.230 nan 0.000 0.437 157 K N -0.831 119.555 120.400 -0.024 0.000 2.360 157 K HA -0.113 4.210 4.320 0.005 0.000 0.201 157 K C 1.950 178.565 176.600 0.025 0.000 1.046 157 K CA 1.061 57.372 56.287 0.039 0.000 0.945 157 K CB -0.110 32.395 32.500 0.009 0.000 0.750 157 K HN 0.150 nan 8.250 nan 0.000 0.464 158 T N 0.304 114.811 114.554 -0.078 0.000 3.023 158 T HA 0.026 4.379 4.350 0.005 0.000 0.266 158 T C 0.022 174.574 174.700 -0.246 0.000 1.093 158 T CA 0.463 62.434 62.100 -0.215 0.000 1.129 158 T CB 0.006 68.656 68.868 -0.364 0.000 0.899 158 T HN -0.061 nan 8.240 nan 0.000 0.491 159 F N 1.953 121.964 119.950 0.101 0.000 2.396 159 F HA 0.383 4.912 4.527 0.003 0.000 0.343 159 F C -1.930 173.968 175.800 0.163 0.000 1.104 159 F CA -2.910 55.185 58.000 0.160 0.000 1.161 159 F CB -0.027 39.139 39.000 0.277 0.000 1.146 159 F HN -0.121 nan 8.300 nan 0.000 0.522 160 P HA -0.013 nan 4.420 nan 0.000 0.264 160 P C -0.028 177.409 177.300 0.229 0.000 1.183 160 P CA 0.298 63.521 63.100 0.206 0.000 0.763 160 P CB 0.522 32.317 31.700 0.158 0.000 0.807 161 Q N 1.261 121.168 119.800 0.178 0.000 2.369 161 Q HA -0.113 4.230 4.340 0.005 0.000 0.206 161 Q C 0.418 176.479 176.000 0.102 0.000 0.963 161 Q CA 1.274 57.180 55.803 0.171 0.000 0.894 161 Q CB -0.020 28.804 28.738 0.143 0.000 0.965 161 Q HN 0.576 nan 8.270 nan 0.000 0.475 162 D N -1.290 119.160 120.400 0.084 0.000 2.440 162 D HA 0.077 4.720 4.640 0.005 0.000 0.216 162 D C -0.142 176.181 176.300 0.039 0.000 1.150 162 D CA -0.150 53.877 54.000 0.046 0.000 0.832 162 D CB 0.294 41.118 40.800 0.041 0.000 0.992 162 D HN -0.079 nan 8.370 nan 0.000 0.502 163 R N 0.827 121.364 120.500 0.061 0.000 2.486 163 R HA 0.308 4.651 4.340 0.005 0.000 0.286 163 R C -0.618 175.692 176.300 0.016 0.000 0.999 163 R CA -0.846 55.286 56.100 0.054 0.000 0.993 163 R CB 0.895 31.254 30.300 0.099 0.000 1.084 163 R HN -0.008 nan 8.270 nan 0.000 0.487 164 D N 1.435 121.836 120.400 0.002 0.000 2.488 164 D HA 0.096 4.739 4.640 0.005 0.000 0.238 164 D C -0.483 175.807 176.300 -0.016 0.000 1.138 164 D CA 0.425 54.411 54.000 -0.023 0.000 0.873 164 D CB 1.129 41.923 40.800 -0.009 0.000 1.183 164 D HN 0.143 nan 8.370 nan 0.000 0.458 165 V N 3.358 123.239 119.914 -0.054 0.000 2.733 165 V HA 0.495 4.617 4.120 0.005 0.000 0.306 165 V C -2.016 174.137 176.094 0.098 0.000 1.084 165 V CA -0.841 61.433 62.300 -0.043 0.000 0.905 165 V CB 1.793 33.448 31.823 -0.280 0.000 1.010 165 V HN 0.560 nan 8.190 nan 0.000 0.424 166 Y N 5.711 125.984 120.300 -0.045 0.000 2.326 166 Y HA 0.793 5.345 4.550 0.004 0.000 0.329 166 Y C -1.208 174.668 175.900 -0.040 0.000 0.973 166 Y CA -0.870 57.237 58.100 0.013 0.000 1.162 166 Y CB 1.984 40.449 38.460 0.007 0.000 1.147 166 Y HN 0.771 nan 8.280 nan 0.000 0.456 167 V N 6.535 126.398 119.914 -0.086 0.000 2.789 167 V HA 0.999 5.122 4.120 0.005 0.000 0.311 167 V C -0.534 175.251 176.094 -0.514 0.000 1.073 167 V CA 0.405 62.566 62.300 -0.232 0.000 0.921 167 V CB 1.476 33.274 31.823 -0.042 0.000 1.009 167 V HN 1.062 nan 8.190 nan 0.000 0.426 168 G N 4.749 113.167 108.800 -0.637 0.000 2.335 168 G HA2 0.352 4.315 3.960 0.005 0.000 0.291 168 G HA3 0.352 4.315 3.960 0.005 0.000 0.291 168 G C -1.854 172.753 174.900 -0.487 0.000 1.261 168 G CA -0.750 43.801 45.100 -0.915 0.000 0.871 168 G HN 0.788 nan 8.290 nan 0.000 0.491 169 K N 2.181 122.367 120.400 -0.357 0.000 2.263 169 K HA 0.614 4.937 4.320 0.005 0.000 0.272 169 K C -2.247 174.217 176.600 -0.226 0.000 1.033 169 K CA -2.129 54.035 56.287 -0.205 0.000 0.884 169 K CB 1.527 33.954 32.500 -0.122 0.000 1.107 169 K HN 0.289 nan 8.250 nan 0.000 0.460 170 P HA 0.133 nan 4.420 nan 0.000 0.275 170 P C -0.977 176.260 177.300 -0.104 0.000 1.228 170 P CA -0.469 62.527 63.100 -0.174 0.000 0.786 170 P CB 1.557 33.096 31.700 -0.267 0.000 0.927 171 S N 1.858 117.428 115.700 -0.217 0.000 2.556 171 S HA 0.637 5.110 4.470 0.005 0.000 0.271 171 S C -1.077 173.208 174.600 -0.525 0.000 1.135 171 S CA -0.751 57.207 58.200 -0.402 0.000 0.858 171 S CB 0.694 63.442 63.200 -0.754 0.000 1.114 171 S HN 0.312 nan 8.310 nan 0.000 0.468 193 W N 3.405 124.868 121.300 0.272 0.000 2.190 193 W HA 0.525 5.188 4.660 0.006 0.000 0.330 193 W C -0.404 176.338 176.519 0.373 0.000 1.299 193 W CA 0.025 57.463 57.345 0.155 0.000 1.215 193 W CB 0.893 30.385 29.460 0.055 0.000 1.147 193 W HN 0.589 nan 8.180 nan 0.000 0.563 194 F N 0.690 120.848 119.950 0.347 0.000 2.654 194 F HA 0.792 5.322 4.527 0.005 0.000 0.308 194 F C -0.772 175.070 175.800 0.069 0.000 1.108 194 F CA -2.309 55.855 58.000 0.273 0.000 0.957 194 F CB 0.532 39.709 39.000 0.295 0.000 1.309 194 F HN 0.361 nan 8.300 nan 0.000 0.446 195 A N 1.953 124.787 122.820 0.022 0.000 2.354 195 A HA 0.515 4.838 4.320 0.005 0.000 0.281 195 A C 0.063 177.674 177.584 0.045 0.000 1.174 195 A CA -0.372 51.551 52.037 -0.189 0.000 0.828 195 A CB -0.459 18.323 19.000 -0.363 0.000 1.099 195 A HN 0.799 nan 8.150 nan 0.000 0.516 196 T N 3.050 117.565 114.554 -0.064 0.000 2.871 196 T HA 0.196 4.549 4.350 0.005 0.000 0.296 196 T C 1.721 176.564 174.700 0.239 0.000 0.998 196 T CA 0.829 62.989 62.100 0.099 0.000 1.162 196 T CB 0.979 69.827 68.868 -0.033 0.000 0.947 196 T HN 0.834 nan 8.240 nan 0.000 0.536 197 G N 2.660 111.659 108.800 0.331 0.000 2.408 197 G HA2 -0.049 3.913 3.960 0.005 0.000 0.217 197 G HA3 -0.049 3.913 3.960 0.005 0.000 0.217 197 G C 1.651 176.751 174.900 0.334 0.000 1.150 197 G CA 0.405 45.777 45.100 0.455 0.000 0.776 197 G HN 0.823 nan 8.290 nan 0.000 0.542 198 G N 0.420 109.322 108.800 0.172 0.000 2.625 198 G HA2 0.205 4.168 3.960 0.005 0.000 0.214 198 G HA3 0.205 4.168 3.960 0.005 0.000 0.214 198 G C 1.570 176.498 174.900 0.047 0.000 1.132 198 G CA 1.132 46.267 45.100 0.060 0.000 0.782 198 G HN 0.607 nan 8.290 nan 0.000 0.538 199 A N -0.486 122.389 122.820 0.092 0.000 2.195 199 A HA 0.566 4.889 4.320 0.005 0.000 0.210 199 A C 1.410 179.112 177.584 0.197 0.000 1.165 199 A CA 1.099 53.207 52.037 0.118 0.000 0.806 199 A CB -0.262 18.784 19.000 0.077 0.000 0.847 199 A HN 1.685 nan 8.150 nan 0.000 0.482 200 G N -0.966 107.939 108.800 0.175 0.000 2.722 200 G HA2 0.203 4.166 3.960 0.005 0.000 0.686 200 G HA3 0.203 4.166 3.960 0.005 0.000 0.686 200 G C -0.509 174.425 174.900 0.056 0.000 1.282 200 G CA -0.275 44.888 45.100 0.105 0.000 0.817 200 G HN 1.754 nan 8.290 nan 0.000 0.605 201 F N -1.296 118.617 119.950 -0.063 0.000 2.654 201 F HA 0.781 5.311 4.527 0.005 0.000 0.308 201 F C -0.203 175.555 175.800 -0.070 0.000 1.108 201 F CA -1.524 56.340 58.000 -0.227 0.000 0.957 201 F CB 0.827 39.784 39.000 -0.073 0.000 1.309 201 F HN 0.756 nan 8.300 nan 0.000 0.446 202 c N 2.558 121.266 118.600 0.180 0.000 2.563 202 c HA 0.852 5.425 4.570 0.005 0.000 0.314 202 c C -0.393 173.991 174.090 0.490 0.000 1.199 202 c CA -0.839 55.643 56.329 0.254 0.000 1.564 202 c CB 1.259 43.907 42.510 0.229 0.000 2.173 202 c HN 0.763 nan 8.230 nan 0.000 0.485 203 I N 3.274 124.140 120.570 0.493 0.000 2.582 203 I HA 0.351 4.524 4.170 0.005 0.000 0.292 203 I C -0.693 175.545 176.117 0.201 0.000 1.066 203 I CA -0.382 61.153 61.300 0.391 0.000 1.053 203 I CB 1.881 40.130 38.000 0.415 0.000 1.241 203 I HN 0.767 nan 8.210 nan 0.000 0.421 204 N N 5.184 123.796 118.700 -0.147 0.000 2.483 204 N HA 0.215 4.958 4.740 0.005 0.000 0.269 204 N C 0.689 176.175 175.510 -0.039 0.000 1.209 204 N CA -0.585 52.192 53.050 -0.455 0.000 0.969 204 N CB 0.976 38.758 38.487 -1.175 0.000 1.173 204 N HN 0.619 nan 8.380 nan 0.000 0.475 205 R N 0.054 120.589 120.500 0.057 0.000 2.091 205 R HA -0.253 4.090 4.340 0.005 0.000 0.238 205 R C 1.885 178.207 176.300 0.037 0.000 1.136 205 R CA 2.080 58.272 56.100 0.155 0.000 0.959 205 R CB -0.171 30.128 30.300 -0.002 0.000 0.856 205 R HN 0.878 nan 8.270 nan 0.000 0.437 206 Q N -0.089 119.689 119.800 -0.038 0.000 2.084 206 Q HA -0.200 4.142 4.340 0.005 0.000 0.202 206 Q C 2.065 178.058 176.000 -0.012 0.000 0.978 206 Q CA 1.376 57.157 55.803 -0.035 0.000 0.844 206 Q CB -0.454 28.252 28.738 -0.053 0.000 0.898 206 Q HN 0.335 nan 8.270 nan 0.000 0.426 207 L N 1.251 122.466 121.223 -0.013 0.000 2.072 207 L HA 0.036 4.379 4.340 0.005 0.000 0.205 207 L C 2.460 179.352 176.870 0.037 0.000 1.079 207 L CA 2.020 56.861 54.840 0.000 0.000 0.752 207 L CB -0.998 41.055 42.059 -0.009 0.000 0.906 207 L HN 0.305 nan 8.230 nan 0.000 0.436 208 A N -0.513 122.374 122.820 0.113 0.000 1.940 208 A HA -0.199 4.124 4.320 0.005 0.000 0.219 208 A C 2.282 179.916 177.584 0.084 0.000 1.176 208 A CA 2.051 54.193 52.037 0.175 0.000 0.631 208 A CB -0.934 18.320 19.000 0.424 0.000 0.814 208 A HN 0.501 nan 8.150 nan 0.000 0.446 209 L N -0.910 120.344 121.223 0.053 0.000 2.131 209 L HA -0.178 4.165 4.340 0.005 0.000 0.210 209 L C 2.442 179.325 176.870 0.022 0.000 1.092 209 L CA 1.491 56.337 54.840 0.010 0.000 0.759 209 L CB -0.309 41.740 42.059 -0.016 0.000 0.903 209 L HN 0.361 nan 8.230 nan 0.000 0.435 210 K N -0.432 119.991 120.400 0.038 0.000 2.288 210 K HA -0.074 4.249 4.320 0.005 0.000 0.201 210 K C 1.991 178.697 176.600 0.176 0.000 1.048 210 K CA 1.060 57.397 56.287 0.083 0.000 0.956 210 K CB -0.044 32.490 32.500 0.056 0.000 0.746 210 K HN 0.317 nan 8.250 nan 0.000 0.461 211 M N 0.296 119.955 119.600 0.098 0.000 2.419 211 M HA -0.090 4.393 4.480 0.005 0.000 0.264 211 M C 1.883 178.257 176.300 0.123 0.000 1.082 211 M CA 0.616 55.987 55.300 0.119 0.000 1.119 211 M CB -0.024 32.513 32.600 -0.105 0.000 1.398 211 M HN -0.118 nan 8.290 nan 0.000 0.453 212 V N 1.316 121.239 119.914 0.016 0.000 2.277 212 V HA -0.254 3.869 4.120 0.005 0.000 0.253 212 V C -0.533 175.506 176.094 -0.093 0.000 1.067 212 V CA 2.288 64.556 62.300 -0.053 0.000 1.047 212 V CB -2.066 29.731 31.823 -0.044 0.000 0.649 212 V HN 0.317 nan 8.190 nan 0.000 0.447 213 P HA -0.152 nan 4.420 nan 0.000 0.216 213 P C 1.556 178.579 177.300 -0.461 0.000 1.150 213 P CA 1.746 64.610 63.100 -0.393 0.000 0.837 213 P CB -0.111 31.196 31.700 -0.656 0.000 0.786 214 W N -0.618 120.620 121.300 -0.104 0.000 2.481 214 W HA 0.207 4.870 4.660 0.005 0.000 0.293 214 W C 2.394 178.820 176.519 -0.155 0.000 1.201 214 W CA 0.771 58.046 57.345 -0.117 0.000 1.328 214 W CB -1.320 28.081 29.460 -0.099 0.000 1.112 214 W HN -0.067 nan 8.180 nan 0.000 0.546 215 A N 0.927 123.761 122.820 0.022 0.000 2.019 215 A HA -0.180 4.142 4.320 0.005 0.000 0.219 215 A C 2.002 179.513 177.584 -0.123 0.000 1.164 215 A CA 2.197 54.148 52.037 -0.144 0.000 0.644 215 A CB -0.921 17.854 19.000 -0.374 0.000 0.805 215 A HN 0.231 nan 8.150 nan 0.000 0.449 216 S N -1.589 114.040 115.700 -0.119 0.000 2.593 216 S HA 0.370 4.843 4.470 0.005 0.000 0.217 216 S C 1.274 175.800 174.600 -0.123 0.000 0.966 216 S CA 0.877 59.008 58.200 -0.115 0.000 0.914 216 S CB -0.567 62.558 63.200 -0.125 0.000 0.776 216 S HN 1.891 nan 8.310 nan 0.000 0.523 217 G N 2.256 110.983 108.800 -0.122 0.000 2.323 217 G HA2 -0.278 3.685 3.960 0.005 0.000 0.292 217 G HA3 -0.278 3.685 3.960 0.005 0.000 0.292 217 G C 0.108 174.893 174.900 -0.193 0.000 1.040 217 G CA 0.362 45.389 45.100 -0.122 0.000 0.942 217 G HN 1.339 nan 8.290 nan 0.000 0.506 218 S N -0.364 115.139 115.700 -0.328 0.000 2.589 218 S HA 0.374 4.847 4.470 0.005 0.000 0.265 218 S C 1.476 175.786 174.600 -0.483 0.000 1.342 218 S CA 0.377 58.269 58.200 -0.514 0.000 1.005 218 S CB 0.664 63.281 63.200 -0.971 0.000 0.909 218 S HN 1.050 nan 8.310 nan 0.000 0.555 219 H N 0.776 119.485 119.070 -0.602 0.000 2.547 219 H HA 0.131 4.690 4.556 0.005 0.000 0.266 219 H C 0.515 175.715 175.328 -0.215 0.000 0.988 219 H CA 0.053 55.911 56.048 -0.316 0.000 1.147 219 H CB -0.733 28.922 29.762 -0.180 0.000 1.365 219 H HN 0.834 nan 8.280 nan 0.000 0.589 220 F N 0.195 119.903 119.950 -0.403 0.000 2.698 220 F HA 0.497 5.027 4.527 0.005 0.000 0.304 220 F C -0.357 175.265 175.800 -0.296 0.000 1.108 220 F CA -0.935 56.833 58.000 -0.386 0.000 1.263 220 F CB 0.188 38.905 39.000 -0.472 0.000 1.013 220 F HN -0.024 nan 8.300 nan 0.000 0.532 221 V N -2.397 117.422 119.914 -0.158 0.000 3.102 221 V HA 0.561 4.684 4.120 0.005 0.000 0.312 221 V C -1.386 174.681 176.094 -0.045 0.000 1.135 221 V CA -0.934 61.279 62.300 -0.145 0.000 1.022 221 V CB 1.949 33.442 31.823 -0.550 0.000 1.056 221 V HN 0.055 nan 8.190 nan 0.000 0.436 222 D N 1.507 121.964 120.400 0.094 0.000 2.347 222 D HA 0.485 5.127 4.640 0.005 0.000 0.235 222 D C 0.932 177.332 176.300 0.166 0.000 1.149 222 D CA 0.532 54.599 54.000 0.110 0.000 0.850 222 D CB 1.468 42.343 40.800 0.124 0.000 1.061 222 D HN 0.971 nan 8.370 nan 0.000 0.487 223 T N -0.415 114.188 114.554 0.081 0.000 3.084 223 T HA 0.047 4.400 4.350 0.005 0.000 0.270 223 T C 1.733 176.436 174.700 0.004 0.000 1.008 223 T CA 0.280 62.422 62.100 0.070 0.000 0.900 223 T CB -0.226 68.661 68.868 0.032 0.000 1.084 223 T HN 0.264 nan 8.240 nan 0.000 0.538 224 S N 2.514 118.215 115.700 0.002 0.000 2.380 224 S HA -0.164 4.309 4.470 0.005 0.000 0.229 224 S C 2.361 176.922 174.600 -0.065 0.000 1.043 224 S CA 1.126 59.312 58.200 -0.023 0.000 1.038 224 S CB -1.063 62.131 63.200 -0.009 0.000 0.872 224 S HN 0.728 nan 8.310 nan 0.000 0.456 225 A N 1.705 124.465 122.820 -0.100 0.000 1.969 225 A HA 0.224 4.547 4.320 0.005 0.000 0.218 225 A C 2.330 179.723 177.584 -0.318 0.000 1.169 225 A CA 1.248 53.138 52.037 -0.244 0.000 0.635 225 A CB -0.729 18.039 19.000 -0.387 0.000 0.810 225 A HN 0.573 nan 8.150 nan 0.000 0.445 226 L N -0.660 120.433 121.223 -0.216 0.000 2.156 226 L HA -0.105 4.238 4.340 0.005 0.000 0.208 226 L C 2.261 179.062 176.870 -0.116 0.000 1.095 226 L CA 0.908 55.645 54.840 -0.172 0.000 0.770 226 L CB -0.527 41.502 42.059 -0.050 0.000 0.914 226 L HN 0.361 nan 8.230 nan 0.000 0.439 227 I N -0.510 120.010 120.570 -0.085 0.000 2.394 227 I HA -0.206 3.967 4.170 0.005 0.000 0.251 227 I C 1.913 177.996 176.117 -0.056 0.000 1.136 227 I CA 1.189 62.455 61.300 -0.057 0.000 1.425 227 I CB -0.202 37.774 38.000 -0.041 0.000 1.079 227 I HN 0.137 nan 8.210 nan 0.000 0.425 228 R N 0.346 120.804 120.500 -0.071 0.000 2.586 228 R HA 0.264 4.607 4.340 0.005 0.000 0.306 228 R C -0.785 175.471 176.300 -0.074 0.000 1.079 228 R CA -0.331 55.733 56.100 -0.061 0.000 1.083 228 R CB 0.368 30.637 30.300 -0.052 0.000 1.306 228 R HN 0.078 nan 8.270 nan 0.000 0.567 229 L N 0.973 122.141 121.223 -0.092 0.000 2.325 229 L HA 0.463 4.806 4.340 0.005 0.000 0.278 229 L C -2.043 174.780 176.870 -0.079 0.000 1.023 229 L CA -2.645 52.136 54.840 -0.099 0.000 0.811 229 L CB 1.121 43.102 42.059 -0.130 0.000 1.249 229 L HN -0.085 nan 8.230 nan 0.000 0.431 230 P HA 0.121 nan 4.420 nan 0.000 0.271 230 P C 0.100 177.367 177.300 -0.055 0.000 1.233 230 P CA -0.302 62.764 63.100 -0.056 0.000 0.789 230 P CB 0.667 32.329 31.700 -0.064 0.000 0.951 231 D N 0.706 121.104 120.400 -0.004 0.000 2.126 231 D HA -0.202 4.441 4.640 0.005 0.000 0.190 231 D C 1.353 177.662 176.300 0.016 0.000 1.001 231 D CA 1.855 55.872 54.000 0.028 0.000 0.841 231 D CB -0.590 40.253 40.800 0.073 0.000 0.949 231 D HN 0.558 nan 8.370 nan 0.000 0.446 232 D N 0.318 120.727 120.400 0.015 0.000 2.117 232 D HA -0.133 4.510 4.640 0.005 0.000 0.197 232 D C 2.170 178.402 176.300 -0.112 0.000 0.987 232 D CA 0.735 54.742 54.000 0.011 0.000 0.829 232 D CB -1.068 39.841 40.800 0.183 0.000 0.961 232 D HN 0.250 nan 8.370 nan 0.000 0.460 233 C N 0.487 119.562 119.300 -0.375 0.000 2.429 233 C HA -0.089 4.374 4.460 0.005 0.000 0.277 233 C C 2.924 177.885 174.990 -0.048 0.000 1.262 233 C CA 1.445 60.185 59.018 -0.464 0.000 1.733 233 C CB -1.241 26.216 27.740 -0.472 0.000 2.010 233 C HN 0.456 nan 8.230 nan 0.000 0.483 234 T N 0.917 115.418 114.554 -0.087 0.000 2.720 234 T HA -0.159 4.194 4.350 0.005 0.000 0.268 234 T C 1.848 176.496 174.700 -0.087 0.000 1.037 234 T CA 1.689 63.741 62.100 -0.080 0.000 1.144 234 T CB -0.374 68.452 68.868 -0.070 0.000 0.864 234 T HN 0.364 nan 8.240 nan 0.000 0.444 235 V N 1.342 121.199 119.914 -0.094 0.000 2.287 235 V HA -0.155 3.968 4.120 0.005 0.000 0.248 235 V C 2.850 178.785 176.094 -0.265 0.000 1.053 235 V CA 2.134 64.329 62.300 -0.176 0.000 1.027 235 V CB -1.322 30.407 31.823 -0.158 0.000 0.646 235 V HN 0.616 nan 8.190 nan 0.000 0.447 236 G N -1.901 106.869 108.800 -0.049 0.000 2.402 236 G HA2 -0.323 3.640 3.960 0.005 0.000 0.216 236 G HA3 -0.323 3.640 3.960 0.005 0.000 0.216 236 G C 1.540 176.382 174.900 -0.098 0.000 1.162 236 G CA 1.041 46.215 45.100 0.123 0.000 0.777 236 G HN 0.550 nan 8.290 nan 0.000 0.539 237 Y N 1.339 121.354 120.300 -0.475 0.000 2.128 237 Y HA -0.146 4.407 4.550 0.006 0.000 0.284 237 Y C 2.607 178.152 175.900 -0.592 0.000 1.154 237 Y CA 1.605 59.174 58.100 -0.886 0.000 1.149 237 Y CB -0.217 37.651 38.460 -0.986 0.000 0.976 237 Y HN 0.187 nan 8.280 nan 0.000 0.505 238 I N -0.235 120.070 120.570 -0.442 0.000 2.163 238 I HA -0.361 3.812 4.170 0.005 0.000 0.243 238 I C 2.307 178.045 176.117 -0.632 0.000 1.085 238 I CA 1.828 62.762 61.300 -0.609 0.000 1.347 238 I CB -0.448 37.310 38.000 -0.405 0.000 1.044 238 I HN 0.247 nan 8.210 nan 0.000 0.408 239 I N 0.198 120.485 120.570 -0.471 0.000 2.202 239 I HA -0.232 3.941 4.170 0.005 0.000 0.242 239 I C 2.505 178.444 176.117 -0.298 0.000 1.091 239 I CA 1.451 62.526 61.300 -0.376 0.000 1.368 239 I CB -0.378 37.364 38.000 -0.430 0.000 1.058 239 I HN 0.235 nan 8.210 nan 0.000 0.410 240 E N 0.023 120.065 120.200 -0.263 0.000 2.076 240 E HA -0.124 4.229 4.350 0.005 0.000 0.190 240 E C 2.271 178.682 176.600 -0.314 0.000 0.979 240 E CA 1.366 57.661 56.400 -0.175 0.000 0.807 240 E CB -0.031 29.666 29.700 -0.004 0.000 0.761 240 E HN 0.526 nan 8.360 nan 0.000 0.454 241 C N 0.814 119.765 119.300 -0.582 0.000 2.551 241 C HA 0.138 4.601 4.460 0.005 0.000 0.277 241 C C 2.235 176.825 174.990 -0.666 0.000 1.349 241 C CA -0.033 58.570 59.018 -0.693 0.000 1.750 241 C CB -0.086 26.917 27.740 -1.228 0.000 2.058 241 C HN 0.253 nan 8.230 nan 0.000 0.518 242 K N 0.756 120.673 120.400 -0.805 0.000 2.276 242 K HA 0.288 4.611 4.320 0.005 0.000 0.198 242 K C 1.406 177.665 176.600 -0.569 0.000 1.052 242 K CA 0.745 56.548 56.287 -0.807 0.000 0.984 242 K CB -0.115 31.443 32.500 -1.570 0.000 0.836 242 K HN 0.427 nan 8.250 nan 0.000 0.490 243 L N -0.246 120.687 121.223 -0.483 0.000 2.664 243 L HA 0.227 4.570 4.340 0.005 0.000 0.233 243 L C 0.868 177.637 176.870 -0.169 0.000 1.113 243 L CA 0.280 54.954 54.840 -0.276 0.000 0.896 243 L CB 0.195 42.103 42.059 -0.251 0.000 1.163 243 L HN 0.300 nan 8.230 nan 0.000 0.497 244 G N 0.584 109.278 108.800 -0.178 0.000 2.168 244 G HA2 -0.251 3.712 3.960 0.005 0.000 0.257 244 G HA3 -0.251 3.712 3.960 0.005 0.000 0.257 244 G C 0.580 175.442 174.900 -0.063 0.000 0.997 244 G CA 0.139 45.177 45.100 -0.104 0.000 0.708 244 G HN 0.499 nan 8.290 nan 0.000 0.520 245 G N -1.135 107.623 108.800 -0.071 0.000 2.543 245 G HA2 0.693 4.656 3.960 0.005 0.000 0.290 245 G HA3 0.693 4.656 3.960 0.005 0.000 0.290 245 G C -0.037 174.880 174.900 0.029 0.000 1.310 245 G CA -0.710 44.379 45.100 -0.019 0.000 1.025 245 G HN 0.535 nan 8.290 nan 0.000 0.502 246 R N -1.292 119.254 120.500 0.076 0.000 2.584 246 R HA 0.262 4.605 4.340 0.005 0.000 0.276 246 R C -1.308 175.072 176.300 0.132 0.000 1.046 246 R CA -0.906 55.254 56.100 0.100 0.000 0.906 246 R CB 2.095 32.426 30.300 0.051 0.000 1.215 246 R HN 0.402 nan 8.270 nan 0.000 0.449 247 L N 2.593 123.892 121.223 0.126 0.000 2.513 247 L HA 0.065 4.408 4.340 0.005 0.000 0.272 247 L C -0.238 176.560 176.870 -0.120 0.000 1.187 247 L CA 0.564 55.356 54.840 -0.080 0.000 0.895 247 L CB 0.562 42.493 42.059 -0.213 0.000 1.147 247 L HN 0.533 nan 8.230 nan 0.000 0.483 248 Q N 7.447 127.183 119.800 -0.108 0.000 2.349 248 Q HA 0.449 4.791 4.340 0.005 0.000 0.254 248 Q C -2.402 173.547 176.000 -0.085 0.000 0.980 248 Q CA -1.792 53.996 55.803 -0.025 0.000 0.924 248 Q CB 1.028 29.858 28.738 0.155 0.000 1.209 248 Q HN 0.444 nan 8.270 nan 0.000 0.445 249 P HA 0.126 nan 4.420 nan 0.000 0.275 249 P C -1.216 176.060 177.300 -0.040 0.000 1.228 249 P CA -0.349 62.661 63.100 -0.150 0.000 0.786 249 P CB 1.529 33.100 31.700 -0.215 0.000 0.927 250 S N 2.111 117.809 115.700 -0.003 0.000 2.557 250 S HA 0.510 4.983 4.470 0.005 0.000 0.291 250 S C -2.052 172.578 174.600 0.050 0.000 1.116 250 S CA -1.860 56.392 58.200 0.087 0.000 0.992 250 S CB 1.225 64.599 63.200 0.289 0.000 1.028 250 S HN 0.229 nan 8.310 nan 0.000 0.484 251 P HA 0.092 nan 4.420 nan 0.000 0.242 251 P C 0.891 178.126 177.300 -0.108 0.000 1.197 251 P CA 0.392 63.469 63.100 -0.038 0.000 0.765 251 P CB -0.019 31.678 31.700 -0.005 0.000 0.936 252 L N -2.276 118.896 121.223 -0.085 0.000 2.558 252 L HA 0.155 4.498 4.340 0.005 0.000 0.225 252 L C 0.701 177.326 176.870 -0.410 0.000 1.128 252 L CA 0.106 54.833 54.840 -0.189 0.000 0.868 252 L CB -0.480 41.438 42.059 -0.235 0.000 1.006 252 L HN -0.171 nan 8.230 nan 0.000 0.454 253 F N -0.310 119.405 119.950 -0.392 0.000 2.404 253 F HA 0.425 4.955 4.527 0.004 0.000 0.339 253 F C 0.456 175.894 175.800 -0.602 0.000 1.105 253 F CA -0.479 57.323 58.000 -0.330 0.000 1.087 253 F CB 0.792 39.682 39.000 -0.183 0.000 1.143 253 F HN -0.068 nan 8.300 nan 0.000 0.491 254 H N 0.751 119.900 119.070 0.132 0.000 2.782 254 H HA 0.343 4.902 4.556 0.005 0.000 0.347 254 H C -0.445 174.922 175.328 0.064 0.000 1.038 254 H CA -0.701 55.393 56.048 0.077 0.000 1.255 254 H CB 2.078 31.872 29.762 0.053 0.000 1.623 254 H HN 0.643 nan 8.280 nan 0.000 0.525 255 S N 1.482 117.245 115.700 0.105 0.000 2.694 255 S HA 0.110 4.583 4.470 0.005 0.000 0.278 255 S C 0.913 175.532 174.600 0.032 0.000 1.152 255 S CA -0.672 57.524 58.200 -0.007 0.000 1.010 255 S CB 0.830 63.946 63.200 -0.139 0.000 1.104 255 S HN 0.891 nan 8.310 nan 0.000 0.547 256 H N -0.315 118.758 119.070 0.005 0.000 2.517 256 H HA 0.340 4.899 4.556 0.005 0.000 0.282 256 H C 0.187 175.476 175.328 -0.065 0.000 1.023 256 H CA -0.254 55.805 56.048 0.019 0.000 1.169 256 H CB -0.439 29.341 29.762 0.030 0.000 1.454 256 H HN 0.429 nan 8.280 nan 0.000 0.556 257 L N 1.302 122.346 121.223 -0.300 0.000 2.928 257 L HA 0.344 4.687 4.340 0.005 0.000 0.236 257 L C -0.198 176.494 176.870 -0.296 0.000 1.290 257 L CA 0.155 54.533 54.840 -0.769 0.000 1.099 257 L CB -0.015 41.466 42.059 -0.964 0.000 1.437 257 L HN 0.233 nan 8.230 nan 0.000 0.493 258 E N -0.520 119.687 120.200 0.012 0.000 2.366 258 E HA 0.264 4.617 4.350 0.005 0.000 0.278 258 E C -0.881 175.811 176.600 0.153 0.000 0.923 258 E CA -0.506 55.950 56.400 0.095 0.000 0.761 258 E CB 2.450 32.215 29.700 0.107 0.000 1.231 258 E HN -0.102 nan 8.360 nan 0.000 0.443 259 T N 3.700 118.337 114.554 0.139 0.000 3.185 259 T HA 0.159 4.512 4.350 0.005 0.000 0.287 259 T C 1.338 176.092 174.700 0.090 0.000 1.051 259 T CA 0.057 62.231 62.100 0.123 0.000 1.051 259 T CB -0.237 68.692 68.868 0.101 0.000 1.034 259 T HN 0.362 nan 8.240 nan 0.000 0.685 260 L N 1.667 122.947 121.223 0.095 0.000 2.456 260 L HA -0.086 4.257 4.340 0.005 0.000 0.224 260 L C 2.645 179.531 176.870 0.026 0.000 1.148 260 L CA 0.759 55.631 54.840 0.052 0.000 0.825 260 L CB -0.290 41.821 42.059 0.086 0.000 0.937 260 L HN 0.534 nan 8.230 nan 0.000 0.450 261 Q N -0.203 119.625 119.800 0.045 0.000 2.437 261 Q HA -0.100 4.243 4.340 0.005 0.000 0.210 261 Q C 1.911 177.920 176.000 0.015 0.000 0.972 261 Q CA 0.843 56.667 55.803 0.035 0.000 0.903 261 Q CB 0.028 28.793 28.738 0.044 0.000 0.967 261 Q HN 0.432 nan 8.270 nan 0.000 0.486 262 L N -0.215 121.013 121.223 0.009 0.000 2.456 262 L HA -0.038 4.305 4.340 0.005 0.000 0.224 262 L C 0.909 177.762 176.870 -0.029 0.000 1.148 262 L CA 0.951 55.789 54.840 -0.002 0.000 0.825 262 L CB -0.732 41.333 42.059 0.009 0.000 0.937 262 L HN 0.083 nan 8.230 nan 0.000 0.450 263 L N -0.188 121.001 121.223 -0.056 0.000 2.264 263 L HA 0.583 4.926 4.340 0.005 0.000 0.287 263 L C 0.726 177.562 176.870 -0.058 0.000 1.039 263 L CA -0.335 54.452 54.840 -0.088 0.000 0.829 263 L CB 0.711 42.662 42.059 -0.181 0.000 1.211 263 L HN 0.069 nan 8.230 nan 0.000 0.427 264 G N 0.987 109.759 108.800 -0.048 0.000 2.667 264 G HA2 0.525 4.488 3.960 0.005 0.000 0.310 264 G HA3 0.525 4.488 3.960 0.005 0.000 0.310 264 G C 0.800 175.670 174.900 -0.049 0.000 1.259 264 G CA -0.026 45.052 45.100 -0.036 0.000 1.019 264 G HN 0.609 nan 8.290 nan 0.000 0.496 265 A N -0.604 122.190 122.820 -0.044 0.000 2.042 265 A HA 0.030 4.353 4.320 0.005 0.000 0.222 265 A C 2.594 180.141 177.584 -0.061 0.000 1.167 265 A CA 2.889 54.893 52.037 -0.056 0.000 0.649 265 A CB -0.715 18.256 19.000 -0.048 0.000 0.809 265 A HN 1.333 nan 8.150 nan 0.000 0.457 266 A N -1.312 121.478 122.820 -0.051 0.000 1.897 266 A HA -0.051 4.272 4.320 0.005 0.000 0.215 266 A C 2.068 179.620 177.584 -0.054 0.000 1.181 266 A CA 1.669 53.676 52.037 -0.049 0.000 0.620 266 A CB -0.326 18.651 19.000 -0.038 0.000 0.821 266 A HN 0.511 nan 8.150 nan 0.000 0.443 267 Q N -0.206 119.561 119.800 -0.055 0.000 2.302 267 Q HA 0.229 4.572 4.340 0.005 0.000 0.202 267 Q C 1.864 177.820 176.000 -0.074 0.000 0.936 267 Q CA 0.550 56.319 55.803 -0.057 0.000 0.886 267 Q CB -0.357 28.350 28.738 -0.052 0.000 0.986 267 Q HN 0.624 nan 8.270 nan 0.000 0.487 268 L N 0.738 121.909 121.223 -0.088 0.000 2.042 268 L HA -0.171 4.172 4.340 0.005 0.000 0.210 268 L C -0.691 176.110 176.870 -0.115 0.000 1.076 268 L CA 1.316 56.089 54.840 -0.110 0.000 0.749 268 L CB -1.292 40.697 42.059 -0.116 0.000 0.893 268 L HN 0.210 nan 8.230 nan 0.000 0.432 269 P HA -0.128 nan 4.420 nan 0.000 0.223 269 P C 1.124 178.362 177.300 -0.102 0.000 1.151 269 P CA 0.979 64.007 63.100 -0.120 0.000 0.787 269 P CB 0.052 31.678 31.700 -0.123 0.000 0.788 270 E N -0.859 119.289 120.200 -0.086 0.000 2.435 270 E HA -0.004 4.349 4.350 0.005 0.000 0.195 270 E C 0.516 177.066 176.600 -0.085 0.000 1.029 270 E CA 0.587 56.939 56.400 -0.080 0.000 0.865 270 E CB -0.090 29.572 29.700 -0.063 0.000 0.833 270 E HN 0.409 nan 8.360 nan 0.000 0.510 271 Q N 0.358 120.113 119.800 -0.076 0.000 2.340 271 Q HA 0.121 4.464 4.340 0.005 0.000 0.249 271 Q C 1.462 177.377 176.000 -0.142 0.000 0.957 271 Q CA -0.144 55.623 55.803 -0.061 0.000 0.882 271 Q CB 1.619 30.362 28.738 0.008 0.000 1.235 271 Q HN -0.111 nan 8.270 nan 0.000 0.439 272 V N 0.895 120.649 119.914 -0.268 0.000 2.426 272 V HA -0.030 4.093 4.120 0.005 0.000 0.242 272 V C 0.979 176.858 176.094 -0.359 0.000 1.036 272 V CA 1.858 63.904 62.300 -0.423 0.000 1.044 272 V CB 0.095 31.425 31.823 -0.821 0.000 0.688 272 V HN 0.928 nan 8.190 nan 0.000 0.462 273 T N -1.187 113.192 114.554 -0.292 0.000 2.893 273 T HA 0.740 5.093 4.350 0.005 0.000 0.291 273 T C -0.940 173.794 174.700 0.057 0.000 1.028 273 T CA -0.520 61.503 62.100 -0.130 0.000 0.995 273 T CB 2.260 71.084 68.868 -0.074 0.000 1.051 273 T HN 0.037 nan 8.240 nan 0.000 0.470 274 L N 1.060 122.313 121.223 0.050 0.000 2.235 274 L HA 0.899 5.241 4.340 0.005 0.000 0.260 274 L C 0.193 177.228 176.870 0.276 0.000 1.025 274 L CA -1.101 53.822 54.840 0.138 0.000 0.836 274 L CB 2.132 44.224 42.059 0.054 0.000 1.395 274 L HN 0.856 nan 8.230 nan 0.000 0.443 275 S N -1.142 114.808 115.700 0.417 0.000 2.671 275 S HA 0.750 5.223 4.470 0.005 0.000 0.277 275 S C -2.038 172.831 174.600 0.449 0.000 1.165 275 S CA -0.436 58.036 58.200 0.453 0.000 0.822 275 S CB 1.805 65.160 63.200 0.259 0.000 1.150 275 S HN 0.473 nan 8.310 nan 0.000 0.479 276 Y N -0.976 119.444 120.300 0.200 0.000 2.544 276 Y HA 0.845 5.398 4.550 0.005 0.000 0.342 276 Y C -0.216 175.574 175.900 -0.184 0.000 1.062 276 Y CA -0.279 57.801 58.100 -0.034 0.000 1.023 276 Y CB 1.086 39.361 38.460 -0.308 0.000 1.308 276 Y HN 1.090 nan 8.280 nan 0.000 0.457 277 G N 0.506 109.201 108.800 -0.175 0.000 2.337 277 G HA2 0.372 4.335 3.960 0.005 0.000 0.298 277 G HA3 0.372 4.335 3.960 0.005 0.000 0.298 277 G C -2.351 172.363 174.900 -0.310 0.000 1.335 277 G CA -0.701 44.047 45.100 -0.586 0.000 0.875 277 G HN 0.777 nan 8.290 nan 0.000 0.579 278 V N 0.656 120.441 119.914 -0.216 0.000 2.432 278 V HA 0.716 4.839 4.120 0.005 0.000 0.275 278 V C -0.505 175.721 176.094 0.219 0.000 1.043 278 V CA -0.095 62.219 62.300 0.023 0.000 0.925 278 V CB 0.875 32.710 31.823 0.021 0.000 0.985 278 V HN 0.899 nan 8.190 nan 0.000 0.466 279 F N 3.009 123.004 119.950 0.074 0.000 2.615 279 F HA 0.440 4.970 4.527 0.005 0.000 0.312 279 F C 0.322 176.167 175.800 0.074 0.000 1.119 279 F CA -0.968 57.100 58.000 0.114 0.000 0.979 279 F CB 1.594 40.709 39.000 0.190 0.000 1.266 279 F HN 0.719 nan 8.300 nan 0.000 0.444 280 E N 3.904 123.676 120.200 -0.714 0.000 2.238 280 E HA -0.201 4.152 4.350 0.005 0.000 0.219 280 E C 1.030 177.501 176.600 -0.214 0.000 1.275 280 E CA 1.086 57.169 56.400 -0.529 0.000 0.714 280 E CB -1.316 27.967 29.700 -0.694 0.000 1.154 280 E HN 1.421 nan 8.360 nan 0.000 0.363 281 G N -0.357 108.373 108.800 -0.116 0.000 2.155 281 G HA2 -0.340 3.623 3.960 0.005 0.000 0.257 281 G HA3 -0.340 3.623 3.960 0.005 0.000 0.257 281 G C -0.039 174.847 174.900 -0.023 0.000 0.983 281 G CA 0.776 45.846 45.100 -0.051 0.000 0.676 281 G HN 0.125 nan 8.290 nan 0.000 0.528 282 K N -0.384 120.013 120.400 -0.006 0.000 2.324 282 K HA 0.590 4.913 4.320 0.005 0.000 0.253 282 K C -0.385 176.246 176.600 0.051 0.000 0.932 282 K CA -1.369 54.931 56.287 0.021 0.000 0.799 282 K CB 2.094 34.612 32.500 0.030 0.000 1.154 282 K HN 0.226 nan 8.250 nan 0.000 0.425 283 L N 3.458 124.705 121.223 0.040 0.000 2.385 283 L HA 0.214 4.557 4.340 0.005 0.000 0.281 283 L C -0.582 176.333 176.870 0.076 0.000 1.106 283 L CA 0.282 55.150 54.840 0.047 0.000 0.856 283 L CB -0.221 41.855 42.059 0.029 0.000 1.186 283 L HN 0.353 nan 8.230 nan 0.000 0.453 284 N N 4.865 123.628 118.700 0.104 0.000 2.437 284 N HA 0.540 5.283 4.740 0.005 0.000 0.259 284 N C -0.887 174.712 175.510 0.147 0.000 0.983 284 N CA -0.095 53.039 53.050 0.141 0.000 0.937 284 N CB 1.656 40.267 38.487 0.206 0.000 1.122 284 N HN 0.497 nan 8.380 nan 0.000 0.499 285 V N 0.079 120.075 119.914 0.136 0.000 3.159 285 V HA 0.621 4.744 4.120 0.005 0.000 0.308 285 V C 0.517 176.684 176.094 0.123 0.000 1.190 285 V CA -1.272 61.115 62.300 0.145 0.000 1.037 285 V CB 1.374 33.272 31.823 0.125 0.000 1.060 285 V HN 0.497 nan 8.190 nan 0.000 0.437 286 I N -1.036 119.606 120.570 0.120 0.000 3.112 286 I HA 0.357 4.530 4.170 0.005 0.000 0.284 286 I C 0.219 176.374 176.117 0.064 0.000 1.227 286 I CA -0.252 61.087 61.300 0.065 0.000 1.369 286 I CB 0.400 38.424 38.000 0.040 0.000 1.376 286 I HN 0.799 nan 8.210 nan 0.000 0.608 287 K N 5.497 125.919 120.400 0.037 0.000 2.266 287 K HA 0.521 4.844 4.320 0.005 0.000 0.274 287 K C -1.513 175.103 176.600 0.027 0.000 1.090 287 K CA -0.441 55.874 56.287 0.048 0.000 0.925 287 K CB 0.424 32.945 32.500 0.035 0.000 1.225 287 K HN 0.643 nan 8.250 nan 0.000 0.458 288 L N 5.876 127.120 121.223 0.035 0.000 2.410 288 L HA 0.382 4.724 4.340 0.005 0.000 0.270 288 L C -1.480 175.411 176.870 0.035 0.000 0.983 288 L CA -1.804 53.045 54.840 0.015 0.000 0.822 288 L CB 2.250 44.305 42.059 -0.006 0.000 1.285 288 L HN 0.506 nan 8.230 nan 0.000 0.409 289 P HA 0.101 nan 4.420 nan 0.000 0.225 289 P C 0.427 177.747 177.300 0.034 0.000 1.156 289 P CA 0.552 63.680 63.100 0.047 0.000 0.787 289 P CB 0.736 32.452 31.700 0.027 0.000 0.802 290 G N -0.331 108.477 108.800 0.014 0.000 2.348 290 G HA2 0.249 4.212 3.960 0.005 0.000 0.296 290 G HA3 0.249 4.212 3.960 0.005 0.000 0.296 290 G C -2.701 172.211 174.900 0.020 0.000 1.258 290 G CA -0.402 44.706 45.100 0.012 0.000 0.868 290 G HN -0.279 nan 8.290 nan 0.000 0.488 291 P HA 0.225 nan 4.420 nan 0.000 0.245 291 P C -0.246 176.937 177.300 -0.196 0.000 1.212 291 P CA 0.336 63.371 63.100 -0.109 0.000 0.774 291 P CB 0.065 31.649 31.700 -0.193 0.000 0.999 292 F N 1.216 121.177 119.950 0.019 0.000 2.397 292 F HA 0.253 4.783 4.527 0.005 0.000 0.331 292 F C 1.600 177.388 175.800 -0.021 0.000 1.090 292 F CA -0.618 57.392 58.000 0.017 0.000 1.065 292 F CB 0.929 39.947 39.000 0.029 0.000 1.184 292 F HN -0.211 nan 8.300 nan 0.000 0.499 293 S N 1.450 117.264 115.700 0.190 0.000 2.576 293 S HA -0.001 4.471 4.470 0.005 0.000 0.272 293 S C 1.107 175.762 174.600 0.092 0.000 1.352 293 S CA -0.446 57.836 58.200 0.136 0.000 1.021 293 S CB 0.318 63.594 63.200 0.128 0.000 0.887 293 S HN 0.710 nan 8.310 nan 0.000 0.542 294 H N 1.201 120.303 119.070 0.054 0.000 2.421 294 H HA -0.081 4.478 4.556 0.005 0.000 0.298 294 H C 1.734 177.060 175.328 -0.003 0.000 1.087 294 H CA 2.093 58.151 56.048 0.018 0.000 1.330 294 H CB 0.009 29.774 29.762 0.006 0.000 1.388 294 H HN 0.727 nan 8.280 nan 0.000 0.526 295 E N 0.606 120.878 120.200 0.121 0.000 2.106 295 E HA -0.103 4.250 4.350 0.005 0.000 0.192 295 E C 2.173 178.786 176.600 0.023 0.000 0.984 295 E CA 0.556 56.989 56.400 0.057 0.000 0.806 295 E CB 0.048 29.779 29.700 0.053 0.000 0.750 295 E HN 0.335 nan 8.360 nan 0.000 0.458 296 E N 0.205 120.435 120.200 0.051 0.000 2.208 296 E HA -0.078 4.275 4.350 0.005 0.000 0.193 296 E C 0.017 176.557 176.600 -0.099 0.000 0.988 296 E CA 0.825 57.242 56.400 0.029 0.000 0.828 296 E CB 0.220 30.036 29.700 0.194 0.000 0.763 296 E HN 0.097 nan 8.360 nan 0.000 0.478 297 D N -0.923 119.418 120.400 -0.098 0.000 2.968 297 D HA 0.087 4.730 4.640 0.005 0.000 0.301 297 D C -2.046 174.138 176.300 -0.193 0.000 1.226 297 D CA -1.380 52.501 54.000 -0.200 0.000 0.746 297 D CB 0.757 41.439 40.800 -0.196 0.000 1.278 297 D HN -0.174 nan 8.370 nan 0.000 0.544 298 P HA -0.148 nan 4.420 nan 0.000 0.220 298 P C 1.329 178.473 177.300 -0.261 0.000 1.148 298 P CA 0.909 63.912 63.100 -0.161 0.000 0.803 298 P CB 0.124 31.734 31.700 -0.150 0.000 0.782 299 S N -0.901 114.512 115.700 -0.478 0.000 2.489 299 S HA -0.025 4.448 4.470 0.005 0.000 0.228 299 S C 1.234 175.653 174.600 -0.302 0.000 0.995 299 S CA 0.074 57.848 58.200 -0.711 0.000 0.934 299 S CB -0.705 61.602 63.200 -1.488 0.000 0.771 299 S HN -0.032 nan 8.310 nan 0.000 0.522 300 R N -1.415 118.983 120.500 -0.170 0.000 3.922 300 R HA -0.150 4.193 4.340 0.005 0.000 0.447 300 R C 0.333 176.752 176.300 0.198 0.000 1.035 300 R CA 1.259 57.352 56.100 -0.012 0.000 1.289 300 R CB -2.790 27.515 30.300 0.009 0.000 1.906 300 R HN 0.510 nan 8.270 nan 0.000 0.540 301 F N 1.168 121.105 119.950 -0.022 0.000 2.234 301 F HA 0.011 4.541 4.527 0.005 0.000 0.299 301 F C 2.573 178.456 175.800 0.140 0.000 1.087 301 F CA 1.202 59.252 58.000 0.082 0.000 1.340 301 F CB -0.418 38.737 39.000 0.258 0.000 1.031 301 F HN 0.052 nan 8.300 nan 0.000 0.500 302 R N -0.412 120.241 120.500 0.255 0.000 2.081 302 R HA -0.102 4.241 4.340 0.005 0.000 0.235 302 R C 2.312 178.868 176.300 0.427 0.000 1.131 302 R CA 1.557 57.825 56.100 0.281 0.000 0.960 302 R CB -0.685 29.483 30.300 -0.221 0.000 0.856 302 R HN 0.154 nan 8.270 nan 0.000 0.436 303 S N 1.474 117.377 115.700 0.338 0.000 2.356 303 S HA -0.128 4.345 4.470 0.005 0.000 0.223 303 S C 1.864 176.543 174.600 0.132 0.000 1.032 303 S CA 0.962 59.334 58.200 0.287 0.000 1.005 303 S CB -0.283 63.025 63.200 0.180 0.000 0.867 303 S HN 0.161 nan 8.310 nan 0.000 0.449 304 L N 1.648 122.901 121.223 0.050 0.000 2.012 304 L HA -0.161 4.182 4.340 0.005 0.000 0.210 304 L C 2.110 178.924 176.870 -0.093 0.000 1.073 304 L CA 2.111 56.876 54.840 -0.124 0.000 0.748 304 L CB -0.945 40.892 42.059 -0.370 0.000 0.891 304 L HN 0.333 nan 8.230 nan 0.000 0.431 305 H N -1.403 117.671 119.070 0.006 0.000 2.352 305 H HA -0.182 4.377 4.556 0.005 0.000 0.299 305 H C 2.292 177.731 175.328 0.185 0.000 1.097 305 H CA 2.314 58.522 56.048 0.266 0.000 1.311 305 H CB -0.410 29.632 29.762 0.467 0.000 1.377 305 H HN 0.495 nan 8.280 nan 0.000 0.504 306 c N -0.299 118.377 118.600 0.126 0.000 2.435 306 c HA -0.038 4.535 4.570 0.005 0.000 0.279 306 c C 2.802 176.841 174.090 -0.084 0.000 1.321 306 c CA 0.674 56.998 56.329 -0.008 0.000 1.752 306 c CB -1.132 41.418 42.510 0.066 0.000 1.959 306 c HN 0.604 nan 8.230 nan 0.000 0.500 307 L N 0.677 121.848 121.223 -0.088 0.000 2.017 307 L HA -0.086 4.257 4.340 0.005 0.000 0.208 307 L C 2.278 179.009 176.870 -0.232 0.000 1.073 307 L CA 1.953 56.711 54.840 -0.137 0.000 0.745 307 L CB -0.609 41.375 42.059 -0.125 0.000 0.894 307 L HN 0.286 nan 8.230 nan 0.000 0.432 308 L N -1.749 119.264 121.223 -0.350 0.000 2.093 308 L HA -0.135 4.208 4.340 0.005 0.000 0.208 308 L C 0.348 176.673 176.870 -0.909 0.000 1.085 308 L CA 0.889 55.327 54.840 -0.671 0.000 0.755 308 L CB -0.225 41.333 42.059 -0.835 0.000 0.904 308 L HN 0.249 nan 8.230 nan 0.000 0.435 309 Y N -1.278 118.875 120.300 -0.245 0.000 2.511 309 Y HA 0.259 4.811 4.550 0.005 0.000 0.356 309 Y C -1.744 174.018 175.900 -0.229 0.000 1.002 309 Y CA -1.766 56.182 58.100 -0.252 0.000 1.127 309 Y CB 0.209 38.440 38.460 -0.381 0.000 1.137 309 Y HN -0.060 nan 8.280 nan 0.000 0.652 310 P HA -0.078 nan 4.420 nan 0.000 0.234 310 P C 0.285 177.530 177.300 -0.091 0.000 1.167 310 P CA 1.119 64.160 63.100 -0.099 0.000 0.763 310 P CB 0.468 32.112 31.700 -0.093 0.000 0.835 311 D N -0.980 119.380 120.400 -0.067 0.000 2.349 311 D HA -0.003 4.640 4.640 0.005 0.000 0.224 311 D C 0.098 176.337 176.300 -0.101 0.000 1.029 311 D CA 0.474 54.435 54.000 -0.066 0.000 0.879 311 D CB -0.488 40.291 40.800 -0.036 0.000 0.906 311 D HN 0.048 nan 8.370 nan 0.000 0.528 312 T N 2.389 116.845 114.554 -0.163 0.000 2.829 312 T HA 0.007 4.360 4.350 0.005 0.000 0.293 312 T C -1.383 173.118 174.700 -0.332 0.000 0.970 312 T CA -1.006 60.914 62.100 -0.299 0.000 1.168 312 T CB 1.326 69.896 68.868 -0.498 0.000 0.911 312 T HN 0.103 nan 8.240 nan 0.000 0.535 313 P HA -0.092 nan 4.420 nan 0.000 0.216 313 P C 1.674 178.977 177.300 0.004 0.000 1.150 313 P CA 1.242 64.303 63.100 -0.066 0.000 0.837 313 P CB -0.057 31.659 31.700 0.026 0.000 0.786 314 W N -0.678 120.672 121.300 0.084 0.000 3.077 314 W HA 0.158 4.821 4.660 0.005 0.000 0.245 314 W C -0.401 176.207 176.519 0.149 0.000 1.316 314 W CA -0.774 56.636 57.345 0.108 0.000 1.537 314 W CB -1.635 27.895 29.460 0.116 0.000 1.131 314 W HN -0.221 nan 8.180 nan 0.000 0.695 315 c N 5.065 123.607 118.600 -0.097 0.000 2.648 315 c HA 0.218 4.791 4.570 0.005 0.000 0.419 315 c C -0.682 173.375 174.090 -0.055 0.000 1.352 315 c CA -0.875 55.422 56.329 -0.053 0.000 1.816 315 c CB -0.026 42.369 42.510 -0.191 0.000 2.598 315 c HN 0.181 nan 8.230 nan 0.000 0.598 316 P HA 0.313 nan 4.420 nan 0.000 0.284 316 P C 0.579 177.763 177.300 -0.192 0.000 1.292 316 P CA -0.476 62.495 63.100 -0.215 0.000 0.800 316 P CB 0.807 32.261 31.700 -0.410 0.000 1.188 317 L N -0.568 120.569 121.223 -0.144 0.000 2.007 317 L HA 0.005 4.348 4.340 0.005 0.000 0.205 317 L C 1.934 178.738 176.870 -0.110 0.000 1.073 317 L CA 0.529 55.306 54.840 -0.105 0.000 0.744 317 L CB -0.527 41.489 42.059 -0.072 0.000 0.898 317 L HN 0.358 nan 8.230 nan 0.000 0.435 318 L N 0.000 121.154 121.223 -0.115 0.000 2.949 318 L HA 0.000 4.343 4.340 0.005 0.000 0.249 318 L CA 0.000 54.791 54.840 -0.081 0.000 0.813 318 L CB 0.000 42.008 42.059 -0.085 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502