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 3b8n_1_D DATA FIRST_RESID 65 DATA SEQUENCE WTSAAVVTPP EPVQWQELEK TFTKLRVLDL DIKIDRTEAF NLFIKKFQSV DATA SEQUENCE SLLEEYLRSS PYVMDQXXXX XXXXLDLHRA IVALSEKMKA VDDXXXXXXX DATA SEQUENCE XXSLYTSWTL SFTAPTSEEA QTVLSGYIDY ISALVVKESI ENVRNKLEIK DATA SEQUENCE TQFEKEKLAQ DRIKMKNQLD ANIQRLNYSL DIANAAGIKK PVYXXXXXXX DATA SEQUENCE XDPDFSISLG ADGIERKLEI EKAVTDVAEL NGELRNRQYL VEQLTKANIN DATA SEQUENCE DVNFTPFKYQ LSPSLP 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 65 W HA 0.000 nan 4.660 nan 0.000 0.303 65 W C 0.000 176.517 176.519 -0.003 0.000 1.175 65 W CA 0.000 57.352 57.345 0.011 0.000 1.226 65 W CB 0.000 29.460 29.460 0.001 0.000 1.126 66 T N 2.226 116.635 114.554 -0.243 0.000 2.840 66 T HA 0.467 4.817 4.350 0.001 0.000 0.287 66 T C -0.506 174.167 174.700 -0.046 0.000 0.991 66 T CA -0.356 61.633 62.100 -0.184 0.000 0.964 66 T CB 1.897 70.594 68.868 -0.284 0.000 0.954 66 T HN 0.111 nan 8.240 nan 0.000 0.438 67 S N 2.409 118.139 115.700 0.049 0.000 2.508 67 S HA 0.825 5.295 4.470 0.001 0.000 0.284 67 S C -0.373 174.283 174.600 0.093 0.000 1.192 67 S CA -0.532 57.720 58.200 0.087 0.000 1.070 67 S CB 0.557 63.845 63.200 0.146 0.000 1.004 67 S HN 0.919 nan 8.310 nan 0.000 0.493 68 A N 2.781 125.641 122.820 0.065 0.000 2.454 68 A HA 0.944 5.265 4.320 0.001 0.000 0.302 68 A C -0.695 176.929 177.584 0.066 0.000 1.079 68 A CA -0.530 51.548 52.037 0.069 0.000 0.731 68 A CB 1.596 20.619 19.000 0.038 0.000 1.299 68 A HN 1.455 nan 8.150 nan 0.000 0.413 69 A N 0.632 123.504 122.820 0.087 0.000 2.449 69 A HA 0.697 5.018 4.320 0.001 0.000 0.302 69 A C -1.222 176.438 177.584 0.127 0.000 1.048 69 A CA -0.435 51.664 52.037 0.103 0.000 0.708 69 A CB 1.451 20.544 19.000 0.155 0.000 1.274 69 A HN 1.294 nan 8.150 nan 0.000 0.410 70 V N 1.933 121.944 119.914 0.162 0.000 2.459 70 V HA 0.639 4.760 4.120 0.001 0.000 0.295 70 V C -0.431 175.802 176.094 0.231 0.000 1.029 70 V CA -0.497 61.910 62.300 0.177 0.000 0.874 70 V CB 1.475 33.389 31.823 0.152 0.000 0.985 70 V HN 0.726 nan 8.190 nan 0.000 0.438 71 V N 3.736 123.782 119.914 0.219 0.000 2.709 71 V HA 0.701 4.822 4.120 0.001 0.000 0.308 71 V C -0.244 176.053 176.094 0.339 0.000 1.062 71 V CA -0.074 62.333 62.300 0.179 0.000 0.901 71 V CB 2.697 34.466 31.823 -0.090 0.000 1.003 71 V HN 0.969 nan 8.190 nan 0.000 0.425 72 T N 6.304 121.020 114.554 0.270 0.000 2.903 72 T HA 0.569 4.919 4.350 0.001 0.000 0.299 72 T C -2.922 171.714 174.700 -0.106 0.000 1.093 72 T CA -1.573 60.563 62.100 0.059 0.000 1.002 72 T CB 2.387 71.299 68.868 0.074 0.000 1.127 72 T HN 0.379 nan 8.240 nan 0.000 0.488 73 P HA 0.172 nan 4.420 nan 0.000 0.267 73 P C -2.493 174.702 177.300 -0.175 0.000 1.200 73 P CA -0.883 61.984 63.100 -0.389 0.000 0.772 73 P CB -0.165 31.241 31.700 -0.489 0.000 0.855 74 P HA 0.136 nan 4.420 nan 0.000 0.272 74 P C -0.419 176.717 177.300 -0.273 0.000 1.223 74 P CA 0.182 63.169 63.100 -0.187 0.000 0.784 74 P CB 0.716 32.297 31.700 -0.198 0.000 0.923 75 E N 2.332 122.427 120.200 -0.175 0.000 2.248 75 E HA 0.205 4.556 4.350 0.001 0.000 0.272 75 E C -1.523 174.997 176.600 -0.134 0.000 1.008 75 E CA -1.808 54.496 56.400 -0.160 0.000 0.856 75 E CB 0.316 29.957 29.700 -0.099 0.000 1.120 75 E HN 0.298 nan 8.360 nan 0.000 0.397 76 P HA -0.235 nan 4.420 nan 0.000 0.217 76 P C 1.154 178.492 177.300 0.063 0.000 1.151 76 P CA 1.239 64.309 63.100 -0.051 0.000 0.849 76 P CB -0.016 31.658 31.700 -0.043 0.000 0.787 77 V N -1.940 117.997 119.914 0.038 0.000 2.688 77 V HA -0.265 3.855 4.120 0.001 0.000 0.256 77 V C 1.939 178.097 176.094 0.107 0.000 1.084 77 V CA 1.713 64.049 62.300 0.059 0.000 1.103 77 V CB -1.893 29.947 31.823 0.028 0.000 0.688 77 V HN 0.187 nan 8.190 nan 0.000 0.480 78 Q N -1.622 118.274 119.800 0.161 0.000 2.432 78 Q HA 0.049 4.389 4.340 0.001 0.000 0.205 78 Q C 1.787 178.026 176.000 0.400 0.000 0.945 78 Q CA 0.729 56.678 55.803 0.243 0.000 0.924 78 Q CB -0.021 28.874 28.738 0.261 0.000 1.016 78 Q HN 0.810 nan 8.270 nan 0.000 0.503 79 W N 0.455 121.740 121.300 -0.025 0.000 3.278 79 W HA 0.025 4.686 4.660 0.001 0.000 0.308 79 W C 1.580 178.075 176.519 -0.040 0.000 1.253 79 W CA -0.014 57.302 57.345 -0.048 0.000 1.759 79 W CB 0.709 30.151 29.460 -0.030 0.000 1.093 79 W HN 0.275 nan 8.180 nan 0.000 0.648 80 Q N 1.215 121.094 119.800 0.130 0.000 2.061 80 Q HA -0.228 4.113 4.340 0.001 0.000 0.204 80 Q C 1.814 177.794 176.000 -0.033 0.000 0.984 80 Q CA 1.869 57.706 55.803 0.056 0.000 0.846 80 Q CB -0.435 28.329 28.738 0.043 0.000 0.902 80 Q HN 0.225 nan 8.270 nan 0.000 0.421 81 E N -0.452 119.700 120.200 -0.081 0.000 2.085 81 E HA -0.191 4.160 4.350 0.001 0.000 0.194 81 E C 2.019 178.452 176.600 -0.278 0.000 0.994 81 E CA 1.339 57.650 56.400 -0.148 0.000 0.801 81 E CB -0.178 29.443 29.700 -0.132 0.000 0.743 81 E HN 0.390 nan 8.360 nan 0.000 0.453 82 L N 0.406 121.381 121.223 -0.413 0.000 2.046 82 L HA -0.206 4.135 4.340 0.001 0.000 0.208 82 L C 2.439 178.948 176.870 -0.601 0.000 1.077 82 L CA 1.191 55.606 54.840 -0.708 0.000 0.747 82 L CB -0.189 41.342 42.059 -0.880 0.000 0.896 82 L HN 0.073 nan 8.230 nan 0.000 0.432 83 E N -0.062 120.080 120.200 -0.098 0.000 2.204 83 E HA -0.167 4.184 4.350 0.001 0.000 0.194 83 E C 2.086 178.697 176.600 0.019 0.000 0.989 83 E CA 0.773 57.271 56.400 0.164 0.000 0.824 83 E CB 0.183 30.012 29.700 0.215 0.000 0.756 83 E HN 0.276 nan 8.360 nan 0.000 0.477 84 K N -0.556 119.795 120.400 -0.082 0.000 2.032 84 K HA -0.120 4.201 4.320 0.001 0.000 0.209 84 K C 2.159 178.679 176.600 -0.133 0.000 1.048 84 K CA 1.708 57.943 56.287 -0.086 0.000 0.927 84 K CB -0.365 32.080 32.500 -0.093 0.000 0.712 84 K HN 0.131 nan 8.250 nan 0.000 0.441 85 T N 1.232 115.620 114.554 -0.276 0.000 2.746 85 T HA -0.085 4.266 4.350 0.001 0.000 0.267 85 T C 1.668 176.203 174.700 -0.274 0.000 1.039 85 T CA 1.261 63.159 62.100 -0.336 0.000 1.142 85 T CB -0.324 68.237 68.868 -0.511 0.000 0.866 85 T HN 0.164 nan 8.240 nan 0.000 0.444 86 F N 1.297 121.199 119.950 -0.080 0.000 2.451 86 F HA -0.045 4.483 4.527 0.001 0.000 0.299 86 F C 2.658 178.435 175.800 -0.038 0.000 1.101 86 F CA 0.391 58.356 58.000 -0.059 0.000 1.436 86 F CB -0.606 38.361 39.000 -0.056 0.000 1.074 86 F HN 0.109 nan 8.300 nan 0.000 0.553 87 T N -0.535 114.082 114.554 0.105 0.000 2.894 87 T HA -0.076 4.275 4.350 0.001 0.000 0.258 87 T C 1.918 176.636 174.700 0.031 0.000 1.043 87 T CA 0.625 62.764 62.100 0.065 0.000 1.141 87 T CB -0.046 68.847 68.868 0.043 0.000 0.873 87 T HN 0.116 nan 8.240 nan 0.000 0.449 88 K N 0.888 121.289 120.400 0.002 0.000 2.089 88 K HA -0.088 4.233 4.320 0.001 0.000 0.210 88 K C 2.095 178.696 176.600 0.002 0.000 1.048 88 K CA 1.275 57.556 56.287 -0.010 0.000 0.926 88 K CB -0.362 32.116 32.500 -0.037 0.000 0.714 88 K HN 0.309 nan 8.250 nan 0.000 0.448 89 L N -0.155 121.079 121.223 0.019 0.000 2.179 89 L HA -0.091 4.249 4.340 0.001 0.000 0.208 89 L C 2.590 179.482 176.870 0.037 0.000 1.096 89 L CA 0.682 55.541 54.840 0.030 0.000 0.779 89 L CB -0.274 41.822 42.059 0.061 0.000 0.922 89 L HN 0.139 nan 8.230 nan 0.000 0.443 90 R N 0.200 120.730 120.500 0.050 0.000 2.081 90 R HA -0.139 4.202 4.340 0.001 0.000 0.235 90 R C 2.146 178.462 176.300 0.027 0.000 1.131 90 R CA 1.373 57.497 56.100 0.040 0.000 0.960 90 R CB -0.232 30.095 30.300 0.046 0.000 0.856 90 R HN 0.119 nan 8.270 nan 0.000 0.436 91 V N 0.656 120.585 119.914 0.024 0.000 2.392 91 V HA -0.192 3.929 4.120 0.001 0.000 0.249 91 V C 1.466 177.569 176.094 0.015 0.000 1.059 91 V CA 1.224 63.538 62.300 0.022 0.000 1.051 91 V CB -0.361 31.475 31.823 0.020 0.000 0.658 91 V HN 0.242 nan 8.190 nan 0.000 0.455 92 L N 0.433 121.658 121.223 0.003 0.000 2.672 92 L HA 0.247 4.588 4.340 0.001 0.000 0.236 92 L C 0.826 177.698 176.870 0.003 0.000 1.186 92 L CA 0.785 55.617 54.840 -0.014 0.000 0.977 92 L CB -1.359 40.679 42.059 -0.034 0.000 1.203 92 L HN 0.455 nan 8.230 nan 0.000 0.448 93 D N -0.541 119.868 120.400 0.015 0.000 3.041 93 D HA -0.245 4.395 4.640 0.001 0.000 0.220 93 D C -0.157 176.154 176.300 0.019 0.000 1.157 93 D CA 0.664 54.677 54.000 0.021 0.000 0.876 93 D CB -0.973 39.844 40.800 0.028 0.000 1.107 93 D HN 0.188 nan 8.370 nan 0.000 0.422 94 L N 0.902 122.137 121.223 0.019 0.000 2.318 94 L HA 0.340 4.681 4.340 0.001 0.000 0.277 94 L C -0.532 176.351 176.870 0.021 0.000 1.008 94 L CA -0.675 54.177 54.840 0.019 0.000 0.846 94 L CB 1.162 43.236 42.059 0.025 0.000 1.220 94 L HN -0.077 nan 8.230 nan 0.000 0.423 95 D N 5.058 125.460 120.400 0.003 0.000 2.380 95 D HA 0.342 4.983 4.640 0.001 0.000 0.230 95 D C -0.562 175.716 176.300 -0.037 0.000 1.154 95 D CA -0.084 53.908 54.000 -0.012 0.000 0.859 95 D CB 1.009 41.795 40.800 -0.024 0.000 1.045 95 D HN 0.151 nan 8.370 nan 0.000 0.495 96 I N 3.014 123.555 120.570 -0.048 0.000 2.498 96 I HA 0.341 4.511 4.170 0.001 0.000 0.290 96 I C 0.080 175.910 176.117 -0.479 0.000 1.032 96 I CA -0.733 60.500 61.300 -0.111 0.000 1.073 96 I CB 1.872 39.921 38.000 0.082 0.000 1.251 96 I HN 0.128 nan 8.210 nan 0.000 0.426 97 K N 5.439 125.542 120.400 -0.496 0.000 2.385 97 K HA 0.698 5.018 4.320 0.001 0.000 0.248 97 K C -1.077 175.252 176.600 -0.452 0.000 0.955 97 K CA -0.492 55.364 56.287 -0.718 0.000 0.816 97 K CB 2.778 35.074 32.500 -0.341 0.000 1.250 97 K HN 0.389 nan 8.250 nan 0.000 0.434 98 I N 2.109 122.469 120.570 -0.350 0.000 2.390 98 I HA 0.118 4.288 4.170 0.001 0.000 0.283 98 I C -0.730 175.531 176.117 0.240 0.000 1.016 98 I CA -0.717 60.622 61.300 0.066 0.000 1.151 98 I CB 1.474 39.565 38.000 0.152 0.000 1.293 98 I HN 0.597 nan 8.210 nan 0.000 0.458 99 D N 4.934 125.412 120.400 0.129 0.000 2.401 99 D HA 0.072 4.713 4.640 0.001 0.000 0.254 99 D C 1.342 177.692 176.300 0.084 0.000 1.192 99 D CA 0.155 54.197 54.000 0.070 0.000 0.885 99 D CB 0.937 41.750 40.800 0.022 0.000 1.147 99 D HN 0.320 nan 8.370 nan 0.000 0.478 100 R N 1.640 122.042 120.500 -0.164 0.000 2.113 100 R HA -0.157 4.183 4.340 0.001 0.000 0.244 100 R C 2.000 178.224 176.300 -0.128 0.000 1.142 100 R CA 2.023 57.855 56.100 -0.447 0.000 0.953 100 R CB -0.476 29.348 30.300 -0.793 0.000 0.860 100 R HN 0.474 nan 8.270 nan 0.000 0.438 101 T N 0.212 114.719 114.554 -0.078 0.000 2.821 101 T HA -0.099 4.251 4.350 0.001 0.000 0.267 101 T C 1.413 176.200 174.700 0.144 0.000 1.046 101 T CA 1.222 63.332 62.100 0.016 0.000 1.139 101 T CB -0.064 68.792 68.868 -0.021 0.000 0.871 101 T HN 0.354 nan 8.240 nan 0.000 0.454 102 E N 0.640 120.911 120.200 0.117 0.000 2.106 102 E HA -0.023 4.328 4.350 0.001 0.000 0.192 102 E C 2.516 179.230 176.600 0.190 0.000 0.984 102 E CA 0.794 57.277 56.400 0.138 0.000 0.806 102 E CB -0.133 29.629 29.700 0.103 0.000 0.750 102 E HN 0.450 nan 8.360 nan 0.000 0.458 103 A N 1.218 124.193 122.820 0.258 0.000 1.877 103 A HA -0.209 4.112 4.320 0.001 0.000 0.216 103 A C 1.984 179.753 177.584 0.308 0.000 1.186 103 A CA 1.250 53.493 52.037 0.344 0.000 0.620 103 A CB -0.821 18.529 19.000 0.583 0.000 0.822 103 A HN 0.371 nan 8.150 nan 0.000 0.443 104 F N 1.342 121.378 119.950 0.143 0.000 2.095 104 F HA -0.233 4.294 4.527 0.001 0.000 0.298 104 F C 1.973 177.827 175.800 0.090 0.000 1.104 104 F CA 2.272 60.339 58.000 0.112 0.000 1.232 104 F CB -0.552 38.470 39.000 0.036 0.000 0.987 104 F HN 0.324 nan 8.300 nan 0.000 0.475 105 N N 0.205 119.027 118.700 0.203 0.000 2.272 105 N HA -0.204 4.536 4.740 0.001 0.000 0.185 105 N C 1.702 177.164 175.510 -0.081 0.000 1.014 105 N CA 1.027 54.091 53.050 0.022 0.000 0.870 105 N CB -0.202 38.360 38.487 0.125 0.000 0.975 105 N HN 0.279 nan 8.380 nan 0.000 0.433 106 L N 0.240 121.467 121.223 0.007 0.000 2.072 106 L HA 0.000 4.341 4.340 0.001 0.000 0.205 106 L C 1.823 178.662 176.870 -0.052 0.000 1.079 106 L CA 1.228 56.067 54.840 -0.002 0.000 0.752 106 L CB -0.688 41.410 42.059 0.064 0.000 0.906 106 L HN 0.081 nan 8.230 nan 0.000 0.436 107 F N -0.073 119.764 119.950 -0.189 0.000 2.069 107 F HA -0.263 4.264 4.527 0.001 0.000 0.298 107 F C 2.193 177.787 175.800 -0.344 0.000 1.113 107 F CA 1.805 59.662 58.000 -0.238 0.000 1.214 107 F CB -0.242 38.616 39.000 -0.235 0.000 0.978 107 F HN 0.029 nan 8.300 nan 0.000 0.474 108 I N 1.009 121.208 120.570 -0.618 0.000 2.226 108 I HA -0.292 3.879 4.170 0.001 0.000 0.245 108 I C 2.440 178.257 176.117 -0.500 0.000 1.100 108 I CA 1.650 62.460 61.300 -0.817 0.000 1.374 108 I CB -1.497 35.794 38.000 -1.182 0.000 1.057 108 I HN 0.286 nan 8.210 nan 0.000 0.413 109 K N 1.342 121.541 120.400 -0.335 0.000 2.057 109 K HA -0.202 4.118 4.320 0.001 0.000 0.207 109 K C 2.131 178.648 176.600 -0.138 0.000 1.049 109 K CA 1.518 57.699 56.287 -0.177 0.000 0.931 109 K CB 0.041 32.478 32.500 -0.105 0.000 0.714 109 K HN 0.198 nan 8.250 nan 0.000 0.440 110 K N -0.339 119.955 120.400 -0.178 0.000 2.097 110 K HA -0.133 4.188 4.320 0.001 0.000 0.205 110 K C 1.981 178.482 176.600 -0.166 0.000 1.050 110 K CA 1.359 57.559 56.287 -0.145 0.000 0.938 110 K CB -0.229 32.181 32.500 -0.149 0.000 0.718 110 K HN 0.135 nan 8.250 nan 0.000 0.442 111 F N 2.532 122.185 119.950 -0.495 0.000 2.126 111 F HA -0.245 4.283 4.527 0.001 0.000 0.299 111 F C 2.023 177.764 175.800 -0.099 0.000 1.096 111 F CA 1.593 59.319 58.000 -0.458 0.000 1.255 111 F CB 0.086 38.630 39.000 -0.760 0.000 0.997 111 F HN 0.043 nan 8.300 nan 0.000 0.479 112 Q N -0.572 119.286 119.800 0.097 0.000 2.482 112 Q HA -0.039 4.302 4.340 0.001 0.000 0.209 112 Q C 0.786 176.809 176.000 0.038 0.000 0.961 112 Q CA 0.380 56.246 55.803 0.104 0.000 0.945 112 Q CB -0.101 28.688 28.738 0.086 0.000 1.012 112 Q HN 0.189 nan 8.270 nan 0.000 0.515 113 S N 0.462 116.167 115.700 0.009 0.000 2.430 113 S HA 0.087 4.558 4.470 0.001 0.000 0.282 113 S C 1.219 175.823 174.600 0.006 0.000 1.186 113 S CA -0.500 57.707 58.200 0.012 0.000 1.060 113 S CB 0.844 64.053 63.200 0.014 0.000 0.966 113 S HN 0.066 nan 8.310 nan 0.000 0.501 114 V N 5.512 125.424 119.914 -0.004 0.000 2.407 114 V HA -0.101 4.020 4.120 0.001 0.000 0.248 114 V C 2.541 178.613 176.094 -0.037 0.000 1.055 114 V CA 2.111 64.393 62.300 -0.031 0.000 1.049 114 V CB -0.853 30.960 31.823 -0.017 0.000 0.662 114 V HN 0.870 nan 8.190 nan 0.000 0.455 115 S N -0.292 115.402 115.700 -0.010 0.000 2.399 115 S HA -0.057 4.413 4.470 0.001 0.000 0.231 115 S C 1.870 176.479 174.600 0.015 0.000 1.022 115 S CA 1.231 59.428 58.200 -0.005 0.000 0.983 115 S CB -0.238 62.968 63.200 0.009 0.000 0.803 115 S HN 0.455 nan 8.310 nan 0.000 0.480 116 L N 0.718 121.973 121.223 0.054 0.000 2.109 116 L HA -0.019 4.321 4.340 0.001 0.000 0.207 116 L C 2.309 179.235 176.870 0.093 0.000 1.086 116 L CA 0.907 55.838 54.840 0.150 0.000 0.760 116 L CB -0.420 41.761 42.059 0.204 0.000 0.910 116 L HN 0.330 nan 8.230 nan 0.000 0.437 117 L N -0.115 121.079 121.223 -0.049 0.000 2.017 117 L HA -0.259 4.081 4.340 0.001 0.000 0.208 117 L C 2.561 179.270 176.870 -0.268 0.000 1.073 117 L CA 1.579 56.185 54.840 -0.389 0.000 0.745 117 L CB -0.150 41.621 42.059 -0.479 0.000 0.894 117 L HN 0.330 nan 8.230 nan 0.000 0.432 118 E N -0.295 119.805 120.200 -0.167 0.000 2.058 118 E HA -0.278 4.073 4.350 0.001 0.000 0.194 118 E C 1.956 178.472 176.600 -0.140 0.000 0.997 118 E CA 1.559 57.869 56.400 -0.150 0.000 0.801 118 E CB -0.116 29.510 29.700 -0.123 0.000 0.746 118 E HN 0.560 nan 8.360 nan 0.000 0.450 119 E N 0.016 120.167 120.200 -0.082 0.000 2.160 119 E HA -0.239 4.111 4.350 0.001 0.000 0.195 119 E C 1.873 178.401 176.600 -0.120 0.000 0.991 119 E CA 1.177 57.552 56.400 -0.041 0.000 0.810 119 E CB -0.208 29.540 29.700 0.079 0.000 0.742 119 E HN 0.321 nan 8.360 nan 0.000 0.466 120 Y N 1.409 121.450 120.300 -0.433 0.000 2.109 120 Y HA -0.186 4.365 4.550 0.001 0.000 0.285 120 Y C 1.934 177.629 175.900 -0.342 0.000 1.131 120 Y CA 1.391 59.102 58.100 -0.649 0.000 1.121 120 Y CB -0.404 37.490 38.460 -0.943 0.000 0.987 120 Y HN -0.089 nan 8.280 nan 0.000 0.495 121 L N 0.205 121.119 121.223 -0.516 0.000 2.013 121 L HA -0.291 4.050 4.340 0.001 0.000 0.212 121 L C 2.658 179.317 176.870 -0.352 0.000 1.073 121 L CA 1.945 56.498 54.840 -0.479 0.000 0.753 121 L CB -0.624 41.278 42.059 -0.261 0.000 0.890 121 L HN 0.191 nan 8.230 nan 0.000 0.432 122 R N -0.204 120.148 120.500 -0.247 0.000 2.096 122 R HA -0.120 4.220 4.340 0.001 0.000 0.235 122 R C 2.380 178.585 176.300 -0.159 0.000 1.127 122 R CA 1.646 57.645 56.100 -0.169 0.000 0.968 122 R CB -0.411 29.816 30.300 -0.122 0.000 0.861 122 R HN 0.477 nan 8.270 nan 0.000 0.440 123 S N -0.316 115.273 115.700 -0.185 0.000 2.593 123 S HA 0.031 4.502 4.470 0.001 0.000 0.217 123 S C 0.787 175.294 174.600 -0.155 0.000 0.966 123 S CA -0.390 57.740 58.200 -0.117 0.000 0.914 123 S CB 0.374 63.561 63.200 -0.022 0.000 0.776 123 S HN 0.044 nan 8.310 nan 0.000 0.523 124 S N 2.813 118.332 115.700 -0.302 0.000 2.439 124 S HA 0.407 4.877 4.470 0.001 0.000 0.282 124 S C -1.705 172.830 174.600 -0.108 0.000 1.170 124 S CA -1.587 56.453 58.200 -0.266 0.000 1.054 124 S CB 0.904 63.780 63.200 -0.540 0.000 0.956 124 S HN 0.118 nan 8.310 nan 0.000 0.490 125 P HA -0.129 nan 4.420 nan 0.000 0.215 125 P C 0.994 178.311 177.300 0.028 0.000 1.157 125 P CA 0.964 64.066 63.100 0.004 0.000 0.868 125 P CB -0.106 31.614 31.700 0.033 0.000 0.788 126 Y N 0.564 120.830 120.300 -0.056 0.000 2.040 126 Y HA -0.274 4.276 4.550 0.001 0.000 0.275 126 Y C 2.179 178.047 175.900 -0.054 0.000 1.171 126 Y CA 1.651 59.728 58.100 -0.039 0.000 1.123 126 Y CB -1.098 37.350 38.460 -0.020 0.000 0.963 126 Y HN -0.292 nan 8.280 nan 0.000 0.493 127 V N 0.489 120.418 119.914 0.025 0.000 2.343 127 V HA -0.377 3.744 4.120 0.001 0.000 0.247 127 V C 2.456 178.477 176.094 -0.122 0.000 1.051 127 V CA 2.102 64.359 62.300 -0.072 0.000 1.036 127 V CB -0.626 31.137 31.823 -0.100 0.000 0.654 127 V HN 0.504 nan 8.190 nan 0.000 0.451 128 M N -0.597 118.940 119.600 -0.106 0.000 2.149 128 M HA -0.174 4.307 4.480 0.001 0.000 0.261 128 M C 2.012 178.258 176.300 -0.091 0.000 1.064 128 M CA 1.677 56.923 55.300 -0.090 0.000 1.102 128 M CB -1.153 31.403 32.600 -0.073 0.000 1.369 128 M HN 0.445 nan 8.290 nan 0.000 0.408 129 D N 0.782 121.112 120.400 -0.116 0.000 2.137 129 D HA -0.143 4.497 4.640 0.001 0.000 0.189 129 D C 1.138 177.368 176.300 -0.116 0.000 0.998 129 D CA 1.103 55.031 54.000 -0.120 0.000 0.839 129 D CB -0.440 40.265 40.800 -0.158 0.000 0.962 129 D HN 0.514 nan 8.370 nan 0.000 0.446 140 D N 0.846 121.257 120.400 0.018 0.000 2.271 140 D HA -0.197 4.443 4.640 0.001 0.000 0.207 140 D C 2.116 178.440 176.300 0.040 0.000 0.983 140 D CA 1.180 55.193 54.000 0.020 0.000 0.878 140 D CB 0.098 40.903 40.800 0.008 0.000 0.920 140 D HN 0.396 nan 8.370 nan 0.000 0.479 141 L N 0.418 121.663 121.223 0.036 0.000 2.077 141 L HA -0.375 3.966 4.340 0.001 0.000 0.231 141 L C 2.371 179.281 176.870 0.065 0.000 1.100 141 L CA 2.143 57.002 54.840 0.031 0.000 0.819 141 L CB -0.611 41.458 42.059 0.017 0.000 0.913 141 L HN 0.376 nan 8.230 nan 0.000 0.446 142 H N 0.823 119.882 119.070 -0.019 0.000 2.255 142 H HA -0.244 4.313 4.556 0.001 0.000 0.290 142 H C 2.322 177.642 175.328 -0.015 0.000 1.087 142 H CA 2.668 58.706 56.048 -0.017 0.000 1.213 142 H CB -0.286 29.468 29.762 -0.013 0.000 1.349 142 H HN 0.376 nan 8.280 nan 0.000 0.487 143 R N 0.250 120.903 120.500 0.255 0.000 2.117 143 R HA -0.136 4.205 4.340 0.001 0.000 0.243 143 R C 2.615 178.969 176.300 0.091 0.000 1.143 143 R CA 1.230 57.415 56.100 0.142 0.000 0.968 143 R CB -0.464 29.863 30.300 0.044 0.000 0.863 143 R HN 0.365 nan 8.270 nan 0.000 0.444 144 A N 1.786 124.644 122.820 0.063 0.000 1.855 144 A HA -0.115 4.206 4.320 0.001 0.000 0.215 144 A C 2.171 179.770 177.584 0.025 0.000 1.191 144 A CA 1.048 53.105 52.037 0.034 0.000 0.613 144 A CB -0.310 18.701 19.000 0.018 0.000 0.829 144 A HN 0.072 nan 8.150 nan 0.000 0.442 145 I N 0.174 120.746 120.570 0.003 0.000 2.118 145 I HA -0.222 3.949 4.170 0.001 0.000 0.241 145 I C 2.540 178.646 176.117 -0.017 0.000 1.070 145 I CA 1.391 62.669 61.300 -0.035 0.000 1.327 145 I CB -1.524 36.415 38.000 -0.102 0.000 1.034 145 I HN 0.137 nan 8.210 nan 0.000 0.405 146 V N 1.330 121.251 119.914 0.013 0.000 2.332 146 V HA -0.264 3.857 4.120 0.001 0.000 0.248 146 V C 2.805 178.919 176.094 0.034 0.000 1.055 146 V CA 1.864 64.183 62.300 0.032 0.000 1.038 146 V CB -1.106 30.778 31.823 0.101 0.000 0.651 146 V HN 0.492 nan 8.190 nan 0.000 0.450 147 A N -0.726 122.118 122.820 0.040 0.000 1.930 147 A HA -0.110 4.210 4.320 0.001 0.000 0.217 147 A C 2.225 179.832 177.584 0.038 0.000 1.175 147 A CA 1.522 53.579 52.037 0.033 0.000 0.627 147 A CB -0.440 18.578 19.000 0.030 0.000 0.815 147 A HN 0.486 nan 8.150 nan 0.000 0.443 148 L N 0.281 121.537 121.223 0.055 0.000 2.017 148 L HA -0.188 4.153 4.340 0.001 0.000 0.208 148 L C 3.051 180.009 176.870 0.145 0.000 1.073 148 L CA 1.722 56.631 54.840 0.115 0.000 0.745 148 L CB -0.351 41.785 42.059 0.127 0.000 0.894 148 L HN 0.610 nan 8.230 nan 0.000 0.432 149 S N -0.954 114.783 115.700 0.062 0.000 2.442 149 S HA -0.212 4.259 4.470 0.001 0.000 0.236 149 S C 1.577 176.201 174.600 0.040 0.000 1.007 149 S CA 1.191 59.403 58.200 0.019 0.000 0.965 149 S CB -0.414 62.756 63.200 -0.050 0.000 0.773 149 S HN 0.486 nan 8.310 nan 0.000 0.504 150 E N 0.984 121.210 120.200 0.042 0.000 2.482 150 E HA 0.040 4.390 4.350 0.001 0.000 0.196 150 E C 1.521 178.139 176.600 0.031 0.000 1.047 150 E CA 0.539 56.959 56.400 0.034 0.000 0.869 150 E CB 0.071 29.785 29.700 0.023 0.000 0.836 150 E HN 0.660 nan 8.360 nan 0.000 0.520 151 K N -0.219 120.199 120.400 0.031 0.000 2.374 151 K HA 0.153 4.474 4.320 0.001 0.000 0.196 151 K C 0.287 176.929 176.600 0.070 0.000 1.023 151 K CA -0.033 56.214 56.287 -0.066 0.000 1.103 151 K CB 0.483 32.787 32.500 -0.326 0.000 0.848 151 K HN 0.038 nan 8.250 nan 0.000 0.528 152 M N 2.154 121.917 119.600 0.271 0.000 2.146 152 M HA 0.188 4.669 4.480 0.001 0.000 0.352 152 M C -0.503 175.954 176.300 0.260 0.000 1.343 152 M CA 0.406 55.911 55.300 0.342 0.000 1.115 152 M CB 0.484 33.156 32.600 0.119 0.000 1.657 152 M HN -0.068 nan 8.290 nan 0.000 0.471 153 K N 1.900 122.489 120.400 0.316 0.000 2.375 153 K HA 0.870 5.191 4.320 0.001 0.000 0.249 153 K C -1.161 175.643 176.600 0.340 0.000 0.942 153 K CA -0.733 55.714 56.287 0.266 0.000 0.806 153 K CB 2.464 35.055 32.500 0.152 0.000 1.227 153 K HN 0.684 nan 8.250 nan 0.000 0.430 154 A N 1.635 124.646 122.820 0.318 0.000 2.381 154 A HA 0.679 5.000 4.320 0.001 0.000 0.299 154 A C -1.255 176.533 177.584 0.339 0.000 1.049 154 A CA -0.666 51.568 52.037 0.328 0.000 0.715 154 A CB 1.065 20.259 19.000 0.323 0.000 1.222 154 A HN 0.341 nan 8.150 nan 0.000 0.428 155 V N 1.440 121.463 119.914 0.182 0.000 2.789 155 V HA 0.417 4.538 4.120 0.001 0.000 0.311 155 V C -0.660 174.974 176.094 -0.767 0.000 1.073 155 V CA -0.869 61.303 62.300 -0.215 0.000 0.921 155 V CB 2.008 33.746 31.823 -0.141 0.000 1.009 155 V HN 0.926 nan 8.190 nan 0.000 0.426 156 D N 2.300 121.865 120.400 -1.392 0.000 2.351 156 D HA 0.194 4.835 4.640 0.001 0.000 0.251 156 D C -0.252 175.664 176.300 -0.640 0.000 1.137 156 D CA 0.099 53.197 54.000 -1.504 0.000 0.879 156 D CB 1.144 41.253 40.800 -1.152 0.000 1.181 156 D HN 0.562 nan 8.370 nan 0.000 0.448 168 L N 0.757 121.882 121.223 -0.163 0.000 2.056 168 L HA 0.137 4.478 4.340 0.001 0.000 0.207 168 L C 0.144 177.051 176.870 0.061 0.000 1.078 168 L CA 1.396 56.225 54.840 -0.017 0.000 0.749 168 L CB -0.156 41.983 42.059 0.133 0.000 0.901 168 L HN 0.878 nan 8.230 nan 0.000 0.433 169 Y N -4.149 116.127 120.300 -0.040 0.000 2.571 169 Y HA 0.412 4.962 4.550 0.001 0.000 0.341 169 Y C -0.277 175.589 175.900 -0.056 0.000 1.076 169 Y CA -1.443 56.622 58.100 -0.058 0.000 1.029 169 Y CB 0.378 38.800 38.460 -0.064 0.000 1.308 169 Y HN -0.370 nan 8.280 nan 0.000 0.461 170 T N 2.990 117.551 114.554 0.011 0.000 2.919 170 T HA 0.492 4.843 4.350 0.001 0.000 0.302 170 T C -0.238 174.494 174.700 0.053 0.000 1.031 170 T CA 0.237 62.322 62.100 -0.024 0.000 1.127 170 T CB 0.303 69.135 68.868 -0.059 0.000 0.952 170 T HN 0.850 nan 8.240 nan 0.000 0.540 171 S N 1.769 117.540 115.700 0.119 0.000 2.537 171 S HA 0.672 5.142 4.470 0.001 0.000 0.271 171 S C -2.090 172.714 174.600 0.340 0.000 1.148 171 S CA -1.133 57.219 58.200 0.254 0.000 0.868 171 S CB 1.023 64.327 63.200 0.174 0.000 1.115 171 S HN 0.651 nan 8.310 nan 0.000 0.461 172 W N 0.889 122.289 121.300 0.167 0.000 2.844 172 W HA 0.626 5.286 4.660 0.001 0.000 0.340 172 W C -0.583 175.964 176.519 0.048 0.000 1.093 172 W CA -0.426 56.983 57.345 0.107 0.000 1.212 172 W CB 2.311 31.846 29.460 0.125 0.000 1.422 172 W HN 0.678 nan 8.180 nan 0.000 0.515 173 T N 4.225 118.892 114.554 0.190 0.000 2.743 173 T HA 0.524 4.874 4.350 0.001 0.000 0.292 173 T C -0.294 174.475 174.700 0.114 0.000 0.972 173 T CA -0.534 61.637 62.100 0.118 0.000 0.967 173 T CB 0.038 68.935 68.868 0.049 0.000 0.926 173 T HN 0.046 nan 8.240 nan 0.000 0.459 174 L N 3.800 125.058 121.223 0.058 0.000 2.275 174 L HA 0.637 4.978 4.340 0.001 0.000 0.288 174 L C 0.493 177.439 176.870 0.128 0.000 1.046 174 L CA -0.601 54.238 54.840 -0.001 0.000 0.805 174 L CB 1.066 42.987 42.059 -0.230 0.000 1.193 174 L HN 0.687 nan 8.230 nan 0.000 0.426 175 S N 2.219 118.045 115.700 0.211 0.000 2.549 175 S HA 0.734 5.204 4.470 0.001 0.000 0.280 175 S C -1.119 173.677 174.600 0.326 0.000 1.109 175 S CA -0.732 57.594 58.200 0.210 0.000 0.905 175 S CB 2.365 65.628 63.200 0.106 0.000 1.081 175 S HN 0.377 nan 8.310 nan 0.000 0.477 176 F N 1.672 121.691 119.950 0.114 0.000 2.556 176 F HA 0.712 5.240 4.527 0.001 0.000 0.314 176 F C -0.317 175.520 175.800 0.060 0.000 1.106 176 F CA -0.134 57.924 58.000 0.097 0.000 0.911 176 F CB 2.339 41.409 39.000 0.117 0.000 1.190 176 F HN 0.856 nan 8.300 nan 0.000 0.448 177 T N 4.380 118.531 114.554 -0.671 0.000 2.841 177 T HA 0.908 5.258 4.350 0.001 0.000 0.283 177 T C -1.182 173.167 174.700 -0.585 0.000 1.000 177 T CA -0.090 61.727 62.100 -0.471 0.000 0.977 177 T CB 1.053 69.745 68.868 -0.295 0.000 0.979 177 T HN 1.097 nan 8.240 nan 0.000 0.446 178 A N 5.183 127.918 122.820 -0.142 0.000 2.583 178 A HA 0.851 5.172 4.320 0.001 0.000 0.289 178 A C -2.350 175.354 177.584 0.199 0.000 1.151 178 A CA -1.507 50.542 52.037 0.020 0.000 0.695 178 A CB 0.677 19.773 19.000 0.161 0.000 1.290 178 A HN 0.569 nan 8.150 nan 0.000 0.419 179 P HA -0.062 nan 4.420 nan 0.000 0.208 179 P C 0.590 177.940 177.300 0.084 0.000 1.189 179 P CA 1.719 64.858 63.100 0.065 0.000 0.931 179 P CB -0.333 31.383 31.700 0.026 0.000 0.783 180 T N -0.714 113.903 114.554 0.105 0.000 2.900 180 T HA 0.095 4.446 4.350 0.001 0.000 0.307 180 T C 1.473 176.286 174.700 0.189 0.000 1.065 180 T CA 0.318 62.492 62.100 0.122 0.000 1.105 180 T CB 0.676 69.618 68.868 0.123 0.000 0.979 180 T HN 0.161 nan 8.240 nan 0.000 0.544 181 S N 0.659 116.467 115.700 0.180 0.000 2.371 181 S HA -0.144 4.327 4.470 0.001 0.000 0.224 181 S C 1.790 176.492 174.600 0.169 0.000 1.029 181 S CA 1.018 59.334 58.200 0.193 0.000 0.978 181 S CB -0.447 62.853 63.200 0.168 0.000 0.833 181 S HN 0.775 nan 8.310 nan 0.000 0.466 182 E N 0.963 121.253 120.200 0.150 0.000 2.153 182 E HA -0.222 4.129 4.350 0.001 0.000 0.194 182 E C 2.068 178.785 176.600 0.196 0.000 0.988 182 E CA 1.245 57.733 56.400 0.146 0.000 0.811 182 E CB -0.256 29.523 29.700 0.131 0.000 0.746 182 E HN 0.820 nan 8.360 nan 0.000 0.466 183 E N -0.088 120.264 120.200 0.253 0.000 2.072 183 E HA -0.166 4.184 4.350 0.001 0.000 0.191 183 E C 1.993 178.805 176.600 0.354 0.000 0.985 183 E CA 0.851 57.466 56.400 0.359 0.000 0.801 183 E CB -0.100 29.801 29.700 0.334 0.000 0.750 183 E HN 0.301 nan 8.360 nan 0.000 0.452 184 A N 1.304 124.323 122.820 0.332 0.000 1.873 184 A HA -0.303 4.018 4.320 0.001 0.000 0.218 184 A C 2.164 179.943 177.584 0.326 0.000 1.193 184 A CA 2.012 54.291 52.037 0.404 0.000 0.629 184 A CB -0.793 18.358 19.000 0.251 0.000 0.826 184 A HN 0.412 nan 8.150 nan 0.000 0.447 185 Q N -1.180 118.737 119.800 0.195 0.000 2.079 185 Q HA -0.144 4.196 4.340 0.001 0.000 0.200 185 Q C 2.101 178.140 176.000 0.066 0.000 0.974 185 Q CA 1.984 57.860 55.803 0.121 0.000 0.840 185 Q CB -0.243 28.543 28.738 0.081 0.000 0.898 185 Q HN 0.648 nan 8.270 nan 0.000 0.430 186 T N 0.306 114.870 114.554 0.016 0.000 2.746 186 T HA -0.111 4.240 4.350 0.001 0.000 0.267 186 T C 1.870 176.493 174.700 -0.128 0.000 1.039 186 T CA 1.393 63.407 62.100 -0.144 0.000 1.142 186 T CB -0.177 68.424 68.868 -0.445 0.000 0.866 186 T HN 0.094 nan 8.240 nan 0.000 0.444 187 V N 1.273 121.155 119.914 -0.054 0.000 2.323 187 V HA -0.063 4.057 4.120 0.001 0.000 0.244 187 V C 2.358 178.375 176.094 -0.129 0.000 1.041 187 V CA 1.098 63.337 62.300 -0.103 0.000 1.025 187 V CB -0.655 30.968 31.823 -0.333 0.000 0.656 187 V HN 0.296 nan 8.190 nan 0.000 0.451 188 L N 0.062 121.255 121.223 -0.049 0.000 1.970 188 L HA -0.157 4.184 4.340 0.001 0.000 0.212 188 L C 2.601 179.540 176.870 0.115 0.000 1.071 188 L CA 2.400 57.292 54.840 0.088 0.000 0.751 188 L CB -1.007 41.180 42.059 0.214 0.000 0.889 188 L HN 0.276 nan 8.230 nan 0.000 0.432 189 S N -0.566 115.188 115.700 0.090 0.000 2.365 189 S HA -0.185 4.285 4.470 0.001 0.000 0.225 189 S C 1.903 176.553 174.600 0.083 0.000 1.039 189 S CA 1.385 59.644 58.200 0.097 0.000 1.033 189 S CB -0.916 62.317 63.200 0.054 0.000 0.887 189 S HN 0.741 nan 8.310 nan 0.000 0.447 190 G N -0.824 108.005 108.800 0.049 0.000 2.422 190 G HA2 -0.219 3.741 3.960 0.001 0.000 0.218 190 G HA3 -0.219 3.741 3.960 0.001 0.000 0.218 190 G C 1.308 176.118 174.900 -0.150 0.000 1.146 190 G CA 0.911 46.057 45.100 0.077 0.000 0.769 190 G HN 0.576 nan 8.290 nan 0.000 0.547 191 Y N 1.220 121.183 120.300 -0.562 0.000 2.220 191 Y HA 0.068 4.618 4.550 0.001 0.000 0.291 191 Y C 2.555 178.311 175.900 -0.241 0.000 1.129 191 Y CA 0.560 58.117 58.100 -0.906 0.000 1.161 191 Y CB -0.283 37.690 38.460 -0.812 0.000 0.997 191 Y HN 0.177 nan 8.280 nan 0.000 0.522 192 I N 0.037 120.599 120.570 -0.014 0.000 2.163 192 I HA -0.352 3.819 4.170 0.001 0.000 0.243 192 I C 1.992 178.208 176.117 0.165 0.000 1.085 192 I CA 1.832 63.226 61.300 0.156 0.000 1.347 192 I CB -0.442 37.711 38.000 0.256 0.000 1.044 192 I HN 0.126 nan 8.210 nan 0.000 0.408 193 D N -0.061 120.416 120.400 0.128 0.000 2.104 193 D HA -0.260 4.380 4.640 0.001 0.000 0.194 193 D C 1.906 178.251 176.300 0.075 0.000 0.994 193 D CA 1.419 55.488 54.000 0.116 0.000 0.830 193 D CB -0.403 40.462 40.800 0.109 0.000 0.959 193 D HN 0.406 nan 8.370 nan 0.000 0.452 194 Y N 1.002 121.234 120.300 -0.112 0.000 2.114 194 Y HA -0.206 4.345 4.550 0.001 0.000 0.284 194 Y C 2.094 177.910 175.900 -0.140 0.000 1.143 194 Y CA 1.398 59.431 58.100 -0.112 0.000 1.135 194 Y CB -0.134 38.221 38.460 -0.175 0.000 0.980 194 Y HN -0.102 nan 8.280 nan 0.000 0.499 195 I N -0.411 120.105 120.570 -0.090 0.000 2.226 195 I HA -0.295 3.875 4.170 0.001 0.000 0.245 195 I C 2.540 178.660 176.117 0.005 0.000 1.100 195 I CA 1.588 62.791 61.300 -0.161 0.000 1.374 195 I CB -1.574 36.200 38.000 -0.376 0.000 1.057 195 I HN 0.248 nan 8.210 nan 0.000 0.413 196 S N 0.950 116.751 115.700 0.169 0.000 2.359 196 S HA -0.226 4.244 4.470 0.001 0.000 0.223 196 S C 2.218 176.758 174.600 -0.101 0.000 1.039 196 S CA 1.771 60.034 58.200 0.105 0.000 1.042 196 S CB -0.333 62.909 63.200 0.069 0.000 0.915 196 S HN 0.577 nan 8.310 nan 0.000 0.439 197 A N 0.477 123.220 122.820 -0.128 0.000 1.972 197 A HA -0.044 4.277 4.320 0.001 0.000 0.219 197 A C 2.061 179.529 177.584 -0.193 0.000 1.169 197 A CA 1.229 53.161 52.037 -0.175 0.000 0.635 197 A CB -0.546 18.361 19.000 -0.155 0.000 0.810 197 A HN 0.409 nan 8.150 nan 0.000 0.446 198 L N -0.704 120.387 121.223 -0.220 0.000 2.109 198 L HA -0.095 4.246 4.340 0.001 0.000 0.207 198 L C 2.638 179.440 176.870 -0.114 0.000 1.086 198 L CA 1.749 56.472 54.840 -0.196 0.000 0.760 198 L CB -0.389 41.519 42.059 -0.252 0.000 0.910 198 L HN 0.338 nan 8.230 nan 0.000 0.437 199 V N -0.934 118.929 119.914 -0.084 0.000 2.453 199 V HA -0.138 3.982 4.120 0.001 0.000 0.247 199 V C 2.373 178.421 176.094 -0.077 0.000 1.048 199 V CA 1.800 64.080 62.300 -0.032 0.000 1.049 199 V CB -0.212 31.644 31.823 0.056 0.000 0.672 199 V HN 0.317 nan 8.190 nan 0.000 0.457 200 V N 0.082 119.846 119.914 -0.250 0.000 2.358 200 V HA -0.220 3.900 4.120 0.001 0.000 0.246 200 V C 2.544 178.599 176.094 -0.064 0.000 1.047 200 V CA 2.657 64.769 62.300 -0.313 0.000 1.035 200 V CB -1.283 30.172 31.823 -0.613 0.000 0.658 200 V HN 0.719 nan 8.190 nan 0.000 0.452 201 K N 0.591 120.940 120.400 -0.085 0.000 2.009 201 K HA -0.226 4.095 4.320 0.001 0.000 0.210 201 K C 2.217 178.811 176.600 -0.009 0.000 1.049 201 K CA 2.333 58.592 56.287 -0.048 0.000 0.929 201 K CB -0.493 31.963 32.500 -0.072 0.000 0.714 201 K HN 0.627 nan 8.250 nan 0.000 0.440 202 E N 0.093 120.290 120.200 -0.005 0.000 2.106 202 E HA -0.123 4.227 4.350 0.001 0.000 0.192 202 E C 2.147 178.781 176.600 0.056 0.000 0.984 202 E CA 1.238 57.650 56.400 0.019 0.000 0.806 202 E CB 0.038 29.748 29.700 0.017 0.000 0.750 202 E HN 0.333 nan 8.360 nan 0.000 0.458 203 S N 1.016 116.776 115.700 0.101 0.000 2.356 203 S HA -0.156 4.315 4.470 0.001 0.000 0.223 203 S C 2.171 176.842 174.600 0.118 0.000 1.032 203 S CA 1.282 59.576 58.200 0.157 0.000 1.005 203 S CB -0.288 63.105 63.200 0.322 0.000 0.867 203 S HN 0.406 nan 8.310 nan 0.000 0.449 204 I N -0.036 120.595 120.570 0.102 0.000 2.439 204 I HA -0.035 4.136 4.170 0.001 0.000 0.251 204 I C 2.208 178.341 176.117 0.026 0.000 1.139 204 I CA 1.512 62.838 61.300 0.044 0.000 1.438 204 I CB -0.437 37.574 38.000 0.017 0.000 1.085 204 I HN 0.232 nan 8.210 nan 0.000 0.427 205 E N 2.000 122.216 120.200 0.028 0.000 2.110 205 E HA -0.252 4.098 4.350 0.001 0.000 0.193 205 E C 1.853 178.468 176.600 0.025 0.000 0.988 205 E CA 1.855 58.266 56.400 0.017 0.000 0.804 205 E CB -0.108 29.599 29.700 0.013 0.000 0.745 205 E HN 0.685 nan 8.360 nan 0.000 0.458 206 N N -0.526 118.197 118.700 0.039 0.000 2.084 206 N HA -0.165 4.576 4.740 0.001 0.000 0.190 206 N C 1.895 177.431 175.510 0.044 0.000 1.030 206 N CA 1.386 54.461 53.050 0.041 0.000 0.849 206 N CB 0.047 38.566 38.487 0.053 0.000 1.012 206 N HN -0.028 nan 8.380 nan 0.000 0.423 207 V N 1.287 121.236 119.914 0.060 0.000 2.287 207 V HA -0.261 3.859 4.120 0.001 0.000 0.248 207 V C 2.284 178.399 176.094 0.034 0.000 1.053 207 V CA 1.654 63.996 62.300 0.069 0.000 1.027 207 V CB -0.514 31.360 31.823 0.084 0.000 0.646 207 V HN 0.266 nan 8.190 nan 0.000 0.447 208 R N -0.069 120.440 120.500 0.015 0.000 2.091 208 R HA -0.177 4.164 4.340 0.001 0.000 0.238 208 R C 2.311 178.617 176.300 0.010 0.000 1.136 208 R CA 1.857 57.960 56.100 0.005 0.000 0.959 208 R CB -0.346 29.953 30.300 -0.002 0.000 0.856 208 R HN 0.547 nan 8.270 nan 0.000 0.437 209 N N 0.607 119.316 118.700 0.015 0.000 2.069 209 N HA -0.168 4.573 4.740 0.001 0.000 0.191 209 N C 1.483 177.002 175.510 0.015 0.000 1.031 209 N CA 1.413 54.471 53.050 0.014 0.000 0.852 209 N CB -0.141 38.355 38.487 0.015 0.000 1.018 209 N HN 0.178 nan 8.380 nan 0.000 0.423 210 K N 0.253 120.664 120.400 0.019 0.000 2.057 210 K HA -0.092 4.229 4.320 0.001 0.000 0.207 210 K C 1.882 178.492 176.600 0.018 0.000 1.049 210 K CA 0.610 56.906 56.287 0.016 0.000 0.931 210 K CB -0.257 32.256 32.500 0.021 0.000 0.714 210 K HN 0.028 nan 8.250 nan 0.000 0.440 211 L N 1.799 123.034 121.223 0.020 0.000 2.046 211 L HA -0.185 4.155 4.340 0.001 0.000 0.208 211 L C 2.133 179.013 176.870 0.017 0.000 1.077 211 L CA 1.835 56.685 54.840 0.016 0.000 0.747 211 L CB -0.533 41.531 42.059 0.008 0.000 0.896 211 L HN 0.213 nan 8.230 nan 0.000 0.432 212 E N -0.599 119.611 120.200 0.015 0.000 2.070 212 E HA -0.260 4.091 4.350 0.001 0.000 0.197 212 E C 2.159 178.778 176.600 0.030 0.000 1.004 212 E CA 1.693 58.104 56.400 0.018 0.000 0.805 212 E CB -0.043 29.666 29.700 0.014 0.000 0.744 212 E HN 0.456 nan 8.360 nan 0.000 0.451 213 I N 1.463 122.052 120.570 0.030 0.000 2.179 213 I HA -0.244 3.926 4.170 0.001 0.000 0.242 213 I C 2.450 178.611 176.117 0.073 0.000 1.088 213 I CA 1.261 62.586 61.300 0.042 0.000 1.357 213 I CB -1.171 36.838 38.000 0.015 0.000 1.051 213 I HN 0.110 nan 8.210 nan 0.000 0.409 214 K N 0.585 121.018 120.400 0.056 0.000 2.063 214 K HA -0.146 4.175 4.320 0.001 0.000 0.208 214 K C 2.056 178.724 176.600 0.113 0.000 1.048 214 K CA 1.735 58.074 56.287 0.087 0.000 0.928 214 K CB -0.399 32.131 32.500 0.051 0.000 0.713 214 K HN 0.309 nan 8.250 nan 0.000 0.442 215 T N 1.210 115.803 114.554 0.064 0.000 2.708 215 T HA -0.178 4.173 4.350 0.001 0.000 0.266 215 T C 1.893 176.624 174.700 0.051 0.000 1.037 215 T CA 1.537 63.661 62.100 0.041 0.000 1.146 215 T CB -0.132 68.746 68.868 0.017 0.000 0.865 215 T HN 0.393 nan 8.240 nan 0.000 0.435 216 Q N -0.290 119.549 119.800 0.066 0.000 2.061 216 Q HA -0.171 4.170 4.340 0.001 0.000 0.204 216 Q C 2.127 178.181 176.000 0.090 0.000 0.984 216 Q CA 1.678 57.520 55.803 0.065 0.000 0.846 216 Q CB -0.298 28.484 28.738 0.073 0.000 0.902 216 Q HN 0.545 nan 8.270 nan 0.000 0.421 217 F N 1.488 121.435 119.950 -0.005 0.000 2.051 217 F HA -0.184 4.344 4.527 0.001 0.000 0.296 217 F C 2.143 177.940 175.800 -0.005 0.000 1.122 217 F CA 1.682 59.680 58.000 -0.004 0.000 1.201 217 F CB -0.206 38.792 39.000 -0.003 0.000 0.978 217 F HN 0.084 nan 8.300 nan 0.000 0.472 218 E N 0.676 120.888 120.200 0.021 0.000 2.160 218 E HA -0.250 4.100 4.350 0.001 0.000 0.195 218 E C 2.161 178.673 176.600 -0.147 0.000 0.991 218 E CA 1.121 57.459 56.400 -0.102 0.000 0.810 218 E CB -0.450 29.269 29.700 0.031 0.000 0.742 218 E HN 0.504 nan 8.360 nan 0.000 0.466 219 K N 0.877 121.221 120.400 -0.094 0.000 2.007 219 K HA -0.117 4.204 4.320 0.001 0.000 0.206 219 K C 1.966 178.500 176.600 -0.109 0.000 1.047 219 K CA 1.074 57.315 56.287 -0.077 0.000 0.937 219 K CB 0.075 32.552 32.500 -0.039 0.000 0.718 219 K HN 0.030 nan 8.250 nan 0.000 0.438 220 E N 0.214 120.334 120.200 -0.134 0.000 2.150 220 E HA -0.126 4.224 4.350 0.001 0.000 0.193 220 E C 2.030 178.508 176.600 -0.203 0.000 0.985 220 E CA 0.720 57.039 56.400 -0.135 0.000 0.814 220 E CB 0.227 29.865 29.700 -0.103 0.000 0.752 220 E HN 0.129 nan 8.360 nan 0.000 0.466 221 K N 0.672 120.854 120.400 -0.364 0.000 2.103 221 K HA -0.119 4.202 4.320 0.001 0.000 0.204 221 K C 2.189 178.662 176.600 -0.211 0.000 1.052 221 K CA 0.385 56.444 56.287 -0.380 0.000 0.945 221 K CB -0.192 31.891 32.500 -0.694 0.000 0.722 221 K HN 0.096 nan 8.250 nan 0.000 0.443 222 L N 1.233 122.352 121.223 -0.173 0.000 1.994 222 L HA -0.134 4.206 4.340 0.001 0.000 0.208 222 L C 2.217 179.042 176.870 -0.075 0.000 1.071 222 L CA 2.144 56.925 54.840 -0.099 0.000 0.745 222 L CB -0.943 41.072 42.059 -0.073 0.000 0.892 222 L HN 0.123 nan 8.230 nan 0.000 0.431 223 A N -1.050 121.725 122.820 -0.075 0.000 1.917 223 A HA -0.347 3.973 4.320 0.001 0.000 0.219 223 A C 2.353 179.906 177.584 -0.051 0.000 1.182 223 A CA 2.253 54.258 52.037 -0.054 0.000 0.633 223 A CB -0.832 18.137 19.000 -0.050 0.000 0.819 223 A HN 0.707 nan 8.150 nan 0.000 0.448 224 Q N -0.888 118.871 119.800 -0.068 0.000 2.079 224 Q HA -0.204 4.137 4.340 0.001 0.000 0.200 224 Q C 1.312 177.284 176.000 -0.046 0.000 0.974 224 Q CA 1.598 57.367 55.803 -0.056 0.000 0.840 224 Q CB -0.163 28.533 28.738 -0.069 0.000 0.898 224 Q HN 0.595 nan 8.270 nan 0.000 0.430 225 D N 0.132 120.499 120.400 -0.055 0.000 2.178 225 D HA -0.143 4.498 4.640 0.001 0.000 0.201 225 D C 1.894 178.177 176.300 -0.028 0.000 0.980 225 D CA 0.968 54.945 54.000 -0.039 0.000 0.842 225 D CB -0.048 40.727 40.800 -0.042 0.000 0.948 225 D HN 0.256 nan 8.370 nan 0.000 0.472 226 R N 0.015 120.498 120.500 -0.029 0.000 2.092 226 R HA -0.040 4.301 4.340 0.001 0.000 0.231 226 R C 2.149 178.439 176.300 -0.018 0.000 1.119 226 R CA 0.603 56.691 56.100 -0.021 0.000 0.970 226 R CB 0.002 30.290 30.300 -0.021 0.000 0.864 226 R HN 0.192 nan 8.270 nan 0.000 0.440 227 I N 1.209 121.767 120.570 -0.020 0.000 2.286 227 I HA -0.191 3.980 4.170 0.001 0.000 0.245 227 I C 2.001 178.111 176.117 -0.013 0.000 1.104 227 I CA 1.341 62.632 61.300 -0.016 0.000 1.397 227 I CB -0.898 37.093 38.000 -0.016 0.000 1.072 227 I HN 0.117 nan 8.210 nan 0.000 0.417 228 K N 0.167 120.558 120.400 -0.015 0.000 2.063 228 K HA -0.122 4.199 4.320 0.001 0.000 0.208 228 K C 2.152 178.746 176.600 -0.009 0.000 1.048 228 K CA 1.265 57.545 56.287 -0.011 0.000 0.928 228 K CB -0.086 32.406 32.500 -0.012 0.000 0.713 228 K HN 0.279 nan 8.250 nan 0.000 0.442 229 M N 0.608 120.202 119.600 -0.011 0.000 2.200 229 M HA -0.133 4.347 4.480 0.001 0.000 0.265 229 M C 2.154 178.450 176.300 -0.008 0.000 1.066 229 M CA 1.125 56.420 55.300 -0.009 0.000 1.127 229 M CB -0.158 32.436 32.600 -0.009 0.000 1.379 229 M HN -0.017 nan 8.290 nan 0.000 0.420 230 K N 0.987 121.382 120.400 -0.009 0.000 2.009 230 K HA -0.152 4.169 4.320 0.001 0.000 0.210 230 K C 1.498 178.093 176.600 -0.008 0.000 1.049 230 K CA 1.553 57.835 56.287 -0.009 0.000 0.929 230 K CB -0.613 31.881 32.500 -0.009 0.000 0.714 230 K HN 0.308 nan 8.250 nan 0.000 0.440 231 N N 1.006 119.701 118.700 -0.008 0.000 2.104 231 N HA -0.164 4.577 4.740 0.001 0.000 0.190 231 N C 1.783 177.290 175.510 -0.005 0.000 1.024 231 N CA 0.952 53.998 53.050 -0.006 0.000 0.853 231 N CB -0.273 38.211 38.487 -0.005 0.000 1.008 231 N HN 0.217 nan 8.380 nan 0.000 0.424 232 Q N 0.475 120.271 119.800 -0.006 0.000 2.050 232 Q HA -0.082 4.258 4.340 0.001 0.000 0.202 232 Q C 2.188 178.184 176.000 -0.006 0.000 0.980 232 Q CA 0.781 56.581 55.803 -0.005 0.000 0.840 232 Q CB -0.638 28.097 28.738 -0.005 0.000 0.898 232 Q HN 0.342 nan 8.270 nan 0.000 0.424 233 L N 1.425 122.643 121.223 -0.007 0.000 2.012 233 L HA -0.198 4.142 4.340 0.001 0.000 0.210 233 L C 1.493 178.357 176.870 -0.012 0.000 1.073 233 L CA 2.041 56.876 54.840 -0.008 0.000 0.748 233 L CB -0.588 41.465 42.059 -0.008 0.000 0.891 233 L HN 0.072 nan 8.230 nan 0.000 0.431 234 D N -0.079 120.314 120.400 -0.012 0.000 2.149 234 D HA -0.157 4.483 4.640 0.001 0.000 0.198 234 D C 2.173 178.461 176.300 -0.020 0.000 0.990 234 D CA 1.523 55.513 54.000 -0.017 0.000 0.839 234 D CB -0.252 40.539 40.800 -0.014 0.000 0.948 234 D HN 0.538 nan 8.370 nan 0.000 0.460 235 A N 0.755 123.569 122.820 -0.011 0.000 1.968 235 A HA -0.120 4.201 4.320 0.001 0.000 0.217 235 A C 1.897 179.478 177.584 -0.005 0.000 1.169 235 A CA 0.951 52.984 52.037 -0.005 0.000 0.638 235 A CB -0.266 18.736 19.000 0.003 0.000 0.812 235 A HN 0.091 nan 8.150 nan 0.000 0.446 236 N N 0.248 118.945 118.700 -0.006 0.000 2.244 236 N HA -0.047 4.694 4.740 0.001 0.000 0.183 236 N C 1.541 177.047 175.510 -0.007 0.000 1.016 236 N CA 1.092 54.141 53.050 -0.001 0.000 0.866 236 N CB -0.407 38.079 38.487 -0.001 0.000 0.980 236 N HN 0.547 nan 8.380 nan 0.000 0.430 237 I N 1.202 121.758 120.570 -0.024 0.000 2.179 237 I HA -0.261 3.910 4.170 0.001 0.000 0.242 237 I C 2.351 178.418 176.117 -0.084 0.000 1.088 237 I CA 1.050 62.326 61.300 -0.041 0.000 1.357 237 I CB -0.083 37.892 38.000 -0.041 0.000 1.051 237 I HN 0.095 nan 8.210 nan 0.000 0.409 238 Q N 0.197 119.931 119.800 -0.110 0.000 2.084 238 Q HA -0.253 4.088 4.340 0.001 0.000 0.202 238 Q C 2.263 178.099 176.000 -0.272 0.000 0.978 238 Q CA 1.562 57.221 55.803 -0.240 0.000 0.844 238 Q CB -0.446 28.185 28.738 -0.179 0.000 0.898 238 Q HN 0.496 nan 8.270 nan 0.000 0.426 239 R N 0.226 120.711 120.500 -0.025 0.000 2.081 239 R HA -0.141 4.199 4.340 0.001 0.000 0.235 239 R C 2.185 178.594 176.300 0.182 0.000 1.131 239 R CA 0.930 57.142 56.100 0.186 0.000 0.960 239 R CB -0.252 30.132 30.300 0.141 0.000 0.856 239 R HN 0.139 nan 8.270 nan 0.000 0.436 240 L N 1.689 122.948 121.223 0.059 0.000 2.141 240 L HA -0.103 4.238 4.340 0.001 0.000 0.209 240 L C 1.890 178.774 176.870 0.022 0.000 1.094 240 L CA 1.608 56.480 54.840 0.054 0.000 0.763 240 L CB -0.864 41.207 42.059 0.020 0.000 0.908 240 L HN 0.282 nan 8.230 nan 0.000 0.437 241 N N -0.956 117.705 118.700 -0.066 0.000 2.084 241 N HA -0.251 4.489 4.740 0.001 0.000 0.190 241 N C 1.998 177.504 175.510 -0.007 0.000 1.030 241 N CA 1.747 54.738 53.050 -0.098 0.000 0.849 241 N CB -0.216 38.127 38.487 -0.239 0.000 1.012 241 N HN 0.527 nan 8.380 nan 0.000 0.423 242 Y N 0.900 121.185 120.300 -0.025 0.000 2.242 242 Y HA -0.122 4.428 4.550 0.001 0.000 0.291 242 Y C 2.782 178.584 175.900 -0.163 0.000 1.137 242 Y CA 0.573 58.575 58.100 -0.164 0.000 1.181 242 Y CB -0.012 38.267 38.460 -0.303 0.000 0.989 242 Y HN 0.079 nan 8.280 nan 0.000 0.527 243 S N 0.616 116.415 115.700 0.166 0.000 2.365 243 S HA -0.241 4.230 4.470 0.001 0.000 0.225 243 S C 1.901 176.537 174.600 0.059 0.000 1.039 243 S CA 1.471 59.754 58.200 0.139 0.000 1.033 243 S CB -0.720 62.575 63.200 0.158 0.000 0.887 243 S HN 0.295 nan 8.310 nan 0.000 0.447 244 L N 2.519 123.771 121.223 0.047 0.000 2.012 244 L HA -0.165 4.176 4.340 0.001 0.000 0.210 244 L C 1.648 178.524 176.870 0.010 0.000 1.073 244 L CA 1.964 56.818 54.840 0.023 0.000 0.748 244 L CB -1.001 41.067 42.059 0.015 0.000 0.891 244 L HN 0.108 nan 8.230 nan 0.000 0.431 245 D N -0.433 119.975 120.400 0.012 0.000 2.123 245 D HA -0.190 4.451 4.640 0.001 0.000 0.196 245 D C 2.293 178.570 176.300 -0.038 0.000 0.992 245 D CA 1.983 55.976 54.000 -0.011 0.000 0.833 245 D CB -0.166 40.630 40.800 -0.005 0.000 0.954 245 D HN 0.460 nan 8.370 nan 0.000 0.455 246 I N 1.011 121.546 120.570 -0.058 0.000 2.315 246 I HA -0.199 3.971 4.170 0.001 0.000 0.248 246 I C 2.493 178.597 176.117 -0.023 0.000 1.117 246 I CA 0.876 62.139 61.300 -0.061 0.000 1.404 246 I CB -0.254 37.691 38.000 -0.091 0.000 1.071 246 I HN -0.094 nan 8.210 nan 0.000 0.419 247 A N 1.144 123.961 122.820 -0.005 0.000 1.908 247 A HA -0.220 4.100 4.320 0.001 0.000 0.218 247 A C 2.122 179.699 177.584 -0.012 0.000 1.181 247 A CA 1.981 54.017 52.037 -0.003 0.000 0.627 247 A CB -0.643 18.360 19.000 0.005 0.000 0.818 247 A HN 0.409 nan 8.150 nan 0.000 0.445 248 N N 0.246 118.939 118.700 -0.013 0.000 2.106 248 N HA -0.068 4.673 4.740 0.001 0.000 0.188 248 N C 1.936 177.435 175.510 -0.019 0.000 1.029 248 N CA 1.537 54.578 53.050 -0.015 0.000 0.848 248 N CB -0.608 37.871 38.487 -0.012 0.000 1.007 248 N HN 0.440 nan 8.380 nan 0.000 0.423 249 A N 0.807 123.612 122.820 -0.024 0.000 1.978 249 A HA 0.011 4.332 4.320 0.001 0.000 0.220 249 A C 2.111 179.681 177.584 -0.022 0.000 1.170 249 A CA 1.840 53.861 52.037 -0.026 0.000 0.636 249 A CB -0.559 18.418 19.000 -0.037 0.000 0.810 249 A HN 0.319 nan 8.150 nan 0.000 0.448 250 A N -1.701 121.107 122.820 -0.020 0.000 2.238 250 A HA 0.414 4.735 4.320 0.001 0.000 0.208 250 A C 1.745 179.318 177.584 -0.018 0.000 1.177 250 A CA 1.118 53.145 52.037 -0.017 0.000 0.804 250 A CB -0.994 17.998 19.000 -0.013 0.000 0.823 250 A HN 1.889 nan 8.150 nan 0.000 0.482 251 G N -0.333 108.455 108.800 -0.019 0.000 2.221 251 G HA2 -0.244 3.717 3.960 0.001 0.000 0.265 251 G HA3 -0.244 3.717 3.960 0.001 0.000 0.265 251 G C -0.015 174.868 174.900 -0.027 0.000 1.041 251 G CA 0.474 45.561 45.100 -0.021 0.000 0.807 251 G HN 0.585 nan 8.290 nan 0.000 0.502 252 I N -0.035 120.518 120.570 -0.028 0.000 2.310 252 I HA 0.289 4.459 4.170 0.001 0.000 0.287 252 I C 1.339 177.434 176.117 -0.037 0.000 1.073 252 I CA -0.592 60.684 61.300 -0.040 0.000 1.216 252 I CB 1.063 39.039 38.000 -0.041 0.000 1.415 252 I HN -0.029 nan 8.210 nan 0.000 0.480 253 K N 4.068 124.443 120.400 -0.040 0.000 2.214 253 K HA 0.187 4.508 4.320 0.001 0.000 0.201 253 K C 0.531 177.108 176.600 -0.039 0.000 1.049 253 K CA 0.571 56.840 56.287 -0.031 0.000 0.978 253 K CB 0.351 32.838 32.500 -0.023 0.000 0.842 253 K HN 0.428 nan 8.250 nan 0.000 0.474 254 K N 1.552 121.914 120.400 -0.062 0.000 2.087 254 K HA 0.233 4.554 4.320 0.001 0.000 0.255 254 K C -2.606 173.913 176.600 -0.135 0.000 0.988 254 K CA -2.092 54.147 56.287 -0.079 0.000 0.915 254 K CB 0.857 33.307 32.500 -0.084 0.000 1.043 254 K HN -0.143 nan 8.250 nan 0.000 0.457 255 P HA -0.003 nan 4.420 nan 0.000 0.268 255 P C -0.568 176.518 177.300 -0.357 0.000 1.205 255 P CA -0.365 62.656 63.100 -0.133 0.000 0.771 255 P CB 0.495 32.192 31.700 -0.005 0.000 0.858 256 V N 4.322 124.095 119.914 -0.235 0.000 2.655 256 V HA 0.046 4.167 4.120 0.001 0.000 0.300 256 V C 0.048 176.002 176.094 -0.233 0.000 1.044 256 V CA 0.744 62.886 62.300 -0.263 0.000 1.095 256 V CB -0.892 30.876 31.823 -0.092 0.000 0.952 256 V HN 0.444 nan 8.190 nan 0.000 0.485 267 P HA 0.020 nan 4.420 nan 0.000 0.222 267 P C 0.218 177.450 177.300 -0.114 0.000 1.153 267 P CA 0.814 63.886 63.100 -0.046 0.000 0.798 267 P CB 0.554 32.229 31.700 -0.041 0.000 0.796 268 D N -0.718 119.573 120.400 -0.182 0.000 2.290 268 D HA 0.056 4.697 4.640 0.001 0.000 0.224 268 D C 0.084 175.989 176.300 -0.658 0.000 0.967 268 D CA 0.892 54.592 54.000 -0.500 0.000 0.893 268 D CB 0.025 40.429 40.800 -0.661 0.000 1.037 268 D HN 0.223 nan 8.370 nan 0.000 0.477 269 F N 1.122 121.092 119.950 0.033 0.000 2.532 269 F HA 0.250 4.778 4.527 0.001 0.000 0.365 269 F C 0.363 176.181 175.800 0.030 0.000 1.112 269 F CA -0.813 57.214 58.000 0.045 0.000 1.082 269 F CB 1.673 40.711 39.000 0.062 0.000 1.319 269 F HN -0.315 nan 8.300 nan 0.000 0.457 270 S N 2.251 118.036 115.700 0.140 0.000 2.562 270 S HA 0.301 4.772 4.470 0.001 0.000 0.281 270 S C 0.525 175.181 174.600 0.094 0.000 1.333 270 S CA 0.040 58.294 58.200 0.089 0.000 1.052 270 S CB 0.555 63.785 63.200 0.050 0.000 0.884 270 S HN 0.651 nan 8.310 nan 0.000 0.506 271 I N 3.414 124.024 120.570 0.066 0.000 4.655 271 I HA 0.143 4.314 4.170 0.001 0.000 0.333 271 I C 1.755 177.886 176.117 0.023 0.000 1.312 271 I CA 0.420 61.750 61.300 0.050 0.000 1.270 271 I CB 0.190 38.220 38.000 0.050 0.000 1.318 271 I HN 0.682 nan 8.210 nan 0.000 0.456 272 S N 0.759 116.473 115.700 0.022 0.000 2.399 272 S HA -0.164 4.307 4.470 0.001 0.000 0.231 272 S C 1.856 176.457 174.600 0.002 0.000 1.022 272 S CA 1.469 59.675 58.200 0.009 0.000 0.983 272 S CB -0.459 62.754 63.200 0.021 0.000 0.803 272 S HN 0.461 nan 8.310 nan 0.000 0.480 273 L N 1.824 123.055 121.223 0.013 0.000 2.275 273 L HA 0.217 4.558 4.340 0.001 0.000 0.215 273 L C 0.916 177.784 176.870 -0.003 0.000 1.119 273 L CA 1.288 56.136 54.840 0.012 0.000 0.790 273 L CB -1.253 40.818 42.059 0.021 0.000 0.919 273 L HN 0.437 nan 8.230 nan 0.000 0.443 274 G N -2.358 106.436 108.800 -0.009 0.000 2.733 274 G HA2 -0.042 3.918 3.960 0.001 0.000 0.686 274 G HA3 -0.042 3.918 3.960 0.001 0.000 0.686 274 G C 0.591 175.486 174.900 -0.007 0.000 1.373 274 G CA -0.175 44.913 45.100 -0.020 0.000 0.838 274 G HN 0.736 nan 8.290 nan 0.000 0.588 275 A N 0.124 122.939 122.820 -0.009 0.000 1.940 275 A HA -0.018 4.303 4.320 0.001 0.000 0.219 275 A C 2.085 179.668 177.584 -0.002 0.000 1.176 275 A CA 2.578 54.613 52.037 -0.004 0.000 0.631 275 A CB -0.385 18.611 19.000 -0.007 0.000 0.814 275 A HN 0.786 nan 8.150 nan 0.000 0.446 276 D N -0.306 120.091 120.400 -0.004 0.000 2.097 276 D HA -0.087 4.554 4.640 0.001 0.000 0.195 276 D C 2.129 178.431 176.300 0.004 0.000 0.989 276 D CA 1.623 55.623 54.000 -0.001 0.000 0.827 276 D CB -0.797 40.002 40.800 -0.001 0.000 0.966 276 D HN 0.419 nan 8.370 nan 0.000 0.456 277 G N 0.800 109.603 108.800 0.006 0.000 2.404 277 G HA2 -0.189 3.771 3.960 0.001 0.000 0.215 277 G HA3 -0.189 3.771 3.960 0.001 0.000 0.215 277 G C 1.846 176.752 174.900 0.010 0.000 1.174 277 G CA 0.301 45.407 45.100 0.010 0.000 0.780 277 G HN 0.248 nan 8.290 nan 0.000 0.537 278 I N 0.595 121.172 120.570 0.011 0.000 2.194 278 I HA -0.226 3.944 4.170 0.001 0.000 0.246 278 I C 2.653 178.776 176.117 0.009 0.000 1.093 278 I CA 1.641 62.949 61.300 0.014 0.000 1.355 278 I CB -0.185 37.827 38.000 0.019 0.000 1.046 278 I HN 0.299 nan 8.210 nan 0.000 0.413 279 E N 0.748 120.951 120.200 0.006 0.000 2.058 279 E HA -0.308 4.043 4.350 0.001 0.000 0.194 279 E C 2.254 178.855 176.600 0.001 0.000 0.997 279 E CA 1.495 57.896 56.400 0.002 0.000 0.801 279 E CB 0.031 29.731 29.700 0.001 0.000 0.746 279 E HN 0.193 nan 8.360 nan 0.000 0.450 280 R N 0.860 121.362 120.500 0.003 0.000 2.093 280 R HA -0.029 4.312 4.340 0.001 0.000 0.224 280 R C 2.141 178.443 176.300 0.003 0.000 1.101 280 R CA 1.592 57.694 56.100 0.003 0.000 0.979 280 R CB -0.155 30.148 30.300 0.004 0.000 0.877 280 R HN 0.002 nan 8.270 nan 0.000 0.441 281 K N 0.202 120.605 120.400 0.005 0.000 2.032 281 K HA -0.161 4.159 4.320 0.001 0.000 0.209 281 K C 1.985 178.586 176.600 0.002 0.000 1.048 281 K CA 1.706 57.996 56.287 0.005 0.000 0.927 281 K CB -0.307 32.199 32.500 0.010 0.000 0.712 281 K HN 0.281 nan 8.250 nan 0.000 0.441 282 L N 1.301 122.525 121.223 0.000 0.000 2.042 282 L HA -0.236 4.105 4.340 0.001 0.000 0.210 282 L C 2.463 179.328 176.870 -0.008 0.000 1.076 282 L CA 2.047 56.884 54.840 -0.006 0.000 0.749 282 L CB -0.375 41.679 42.059 -0.008 0.000 0.893 282 L HN 0.408 nan 8.230 nan 0.000 0.432 283 E N -0.332 119.864 120.200 -0.006 0.000 2.216 283 E HA -0.205 4.146 4.350 0.001 0.000 0.192 283 E C 2.148 178.744 176.600 -0.006 0.000 0.988 283 E CA 0.963 57.359 56.400 -0.007 0.000 0.834 283 E CB -0.379 29.317 29.700 -0.006 0.000 0.772 283 E HN 0.568 nan 8.360 nan 0.000 0.479 284 I N 1.809 122.377 120.570 -0.004 0.000 2.179 284 I HA -0.253 3.917 4.170 0.001 0.000 0.242 284 I C 2.435 178.549 176.117 -0.004 0.000 1.088 284 I CA 1.550 62.848 61.300 -0.003 0.000 1.357 284 I CB -0.269 37.731 38.000 -0.001 0.000 1.051 284 I HN 0.152 nan 8.210 nan 0.000 0.409 285 E N 0.719 120.915 120.200 -0.005 0.000 2.106 285 E HA -0.206 4.144 4.350 0.001 0.000 0.192 285 E C 2.117 178.711 176.600 -0.010 0.000 0.984 285 E CA 0.880 57.275 56.400 -0.007 0.000 0.806 285 E CB -0.053 29.643 29.700 -0.007 0.000 0.750 285 E HN 0.456 nan 8.360 nan 0.000 0.458 286 K N 0.449 120.842 120.400 -0.012 0.000 2.147 286 K HA -0.075 4.245 4.320 0.001 0.000 0.205 286 K C 1.963 178.557 176.600 -0.011 0.000 1.049 286 K CA 0.982 57.260 56.287 -0.014 0.000 0.936 286 K CB 0.009 32.500 32.500 -0.015 0.000 0.722 286 K HN 0.012 nan 8.250 nan 0.000 0.446 287 A N 0.974 123.789 122.820 -0.008 0.000 2.169 287 A HA 0.041 4.362 4.320 0.001 0.000 0.212 287 A C 0.809 178.389 177.584 -0.006 0.000 1.153 287 A CA 0.032 52.065 52.037 -0.007 0.000 0.756 287 A CB 0.173 19.170 19.000 -0.005 0.000 0.813 287 A HN 0.009 nan 8.150 nan 0.000 0.471 288 V N 1.203 121.113 119.914 -0.006 0.000 2.509 288 V HA -0.000 4.121 4.120 0.001 0.000 0.297 288 V C 1.505 177.595 176.094 -0.006 0.000 1.014 288 V CA 1.179 63.475 62.300 -0.006 0.000 1.127 288 V CB 0.678 32.497 31.823 -0.006 0.000 0.925 288 V HN 0.534 nan 8.190 nan 0.000 0.480 289 T N 2.809 117.360 114.554 -0.005 0.000 3.033 289 T HA 0.035 4.386 4.350 0.001 0.000 0.248 289 T C 0.425 175.122 174.700 -0.005 0.000 1.040 289 T CA 0.567 62.664 62.100 -0.005 0.000 1.133 289 T CB 0.067 68.932 68.868 -0.004 0.000 0.895 289 T HN 0.754 nan 8.240 nan 0.000 0.465 290 D N 1.263 121.660 120.400 -0.005 0.000 2.469 290 D HA 0.267 4.907 4.640 0.001 0.000 0.251 290 D C 1.297 177.594 176.300 -0.004 0.000 1.173 290 D CA -0.478 53.519 54.000 -0.004 0.000 0.882 290 D CB 1.497 42.295 40.800 -0.003 0.000 1.129 290 D HN 0.022 nan 8.370 nan 0.000 0.549 291 V N 2.387 122.298 119.914 -0.005 0.000 2.828 291 V HA -0.117 4.003 4.120 0.001 0.000 0.260 291 V C 1.894 177.986 176.094 -0.004 0.000 1.101 291 V CA 1.793 64.090 62.300 -0.005 0.000 1.123 291 V CB -1.120 30.699 31.823 -0.006 0.000 0.704 291 V HN 0.504 nan 8.190 nan 0.000 0.493 292 A N 1.477 124.296 122.820 -0.003 0.000 2.066 292 A HA -0.106 4.214 4.320 0.001 0.000 0.218 292 A C 2.221 179.804 177.584 -0.001 0.000 1.157 292 A CA 1.196 53.233 52.037 -0.001 0.000 0.670 292 A CB -0.457 18.544 19.000 0.002 0.000 0.804 292 A HN 0.847 nan 8.150 nan 0.000 0.453 293 E N 0.040 120.239 120.200 -0.002 0.000 2.110 293 E HA -0.150 4.200 4.350 0.001 0.000 0.193 293 E C 1.493 178.091 176.600 -0.003 0.000 0.988 293 E CA 1.394 57.792 56.400 -0.003 0.000 0.804 293 E CB -0.363 29.335 29.700 -0.003 0.000 0.745 293 E HN 0.539 nan 8.360 nan 0.000 0.458 294 L N 0.260 121.481 121.223 -0.003 0.000 2.585 294 L HA 0.179 4.520 4.340 0.001 0.000 0.226 294 L C 0.753 177.621 176.870 -0.002 0.000 1.113 294 L CA -0.239 54.599 54.840 -0.003 0.000 0.876 294 L CB 0.184 42.242 42.059 -0.002 0.000 1.072 294 L HN 0.141 nan 8.230 nan 0.000 0.468 295 N N 0.153 118.852 118.700 -0.002 0.000 2.564 295 N HA 0.148 4.889 4.740 0.001 0.000 0.248 295 N C 0.862 176.373 175.510 0.001 0.000 0.986 295 N CA 0.073 53.123 53.050 -0.000 0.000 0.921 295 N CB 1.938 40.425 38.487 -0.000 0.000 1.136 295 N HN 0.055 nan 8.380 nan 0.000 0.509 296 G N 2.227 111.027 108.800 0.000 0.000 2.440 296 G HA2 -0.251 3.710 3.960 0.001 0.000 0.218 296 G HA3 -0.251 3.710 3.960 0.001 0.000 0.218 296 G C 1.076 175.980 174.900 0.007 0.000 1.154 296 G CA 0.423 45.523 45.100 -0.000 0.000 0.767 296 G HN 0.599 nan 8.290 nan 0.000 0.552 297 E N 0.279 120.485 120.200 0.009 0.000 2.085 297 E HA -0.099 4.252 4.350 0.001 0.000 0.194 297 E C 2.633 179.245 176.600 0.019 0.000 0.994 297 E CA 0.769 57.178 56.400 0.016 0.000 0.801 297 E CB -0.265 29.443 29.700 0.013 0.000 0.743 297 E HN 0.460 nan 8.360 nan 0.000 0.453 298 L N 0.073 121.303 121.223 0.012 0.000 2.046 298 L HA -0.171 4.170 4.340 0.001 0.000 0.208 298 L C 2.825 179.708 176.870 0.021 0.000 1.077 298 L CA 1.094 55.940 54.840 0.011 0.000 0.747 298 L CB -0.240 41.821 42.059 0.003 0.000 0.896 298 L HN 0.067 nan 8.230 nan 0.000 0.432 299 R N -0.352 120.160 120.500 0.021 0.000 2.096 299 R HA -0.141 4.200 4.340 0.001 0.000 0.235 299 R C 1.975 178.313 176.300 0.062 0.000 1.127 299 R CA 1.368 57.485 56.100 0.029 0.000 0.968 299 R CB -0.330 29.975 30.300 0.009 0.000 0.861 299 R HN 0.435 nan 8.270 nan 0.000 0.440 300 N N 0.512 119.250 118.700 0.063 0.000 2.250 300 N HA -0.067 4.674 4.740 0.001 0.000 0.181 300 N C 1.655 177.247 175.510 0.136 0.000 1.017 300 N CA 0.914 54.034 53.050 0.117 0.000 0.866 300 N CB -0.122 38.413 38.487 0.081 0.000 0.985 300 N HN 0.185 nan 8.380 nan 0.000 0.429 301 R N 0.619 121.162 120.500 0.073 0.000 2.105 301 R HA -0.059 4.282 4.340 0.001 0.000 0.239 301 R C 2.004 178.327 176.300 0.039 0.000 1.135 301 R CA 0.965 57.091 56.100 0.043 0.000 0.967 301 R CB -0.059 30.249 30.300 0.013 0.000 0.861 301 R HN 0.221 nan 8.270 nan 0.000 0.442 302 Q N -0.205 119.627 119.800 0.053 0.000 2.084 302 Q HA -0.203 4.138 4.340 0.001 0.000 0.202 302 Q C 1.844 177.894 176.000 0.083 0.000 0.978 302 Q CA 1.575 57.408 55.803 0.051 0.000 0.844 302 Q CB -0.358 28.412 28.738 0.053 0.000 0.898 302 Q HN 0.396 nan 8.270 nan 0.000 0.426 303 Y N 0.849 121.146 120.300 -0.004 0.000 2.128 303 Y HA -0.257 4.294 4.550 0.001 0.000 0.284 303 Y C 2.137 178.037 175.900 0.001 0.000 1.154 303 Y CA 1.486 59.585 58.100 -0.002 0.000 1.149 303 Y CB -0.616 37.844 38.460 -0.001 0.000 0.976 303 Y HN 0.133 nan 8.280 nan 0.000 0.505 304 L N -0.477 120.665 121.223 -0.134 0.000 2.013 304 L HA -0.213 4.128 4.340 0.001 0.000 0.212 304 L C 2.368 179.144 176.870 -0.157 0.000 1.073 304 L CA 1.943 56.667 54.840 -0.193 0.000 0.753 304 L CB -0.944 41.089 42.059 -0.044 0.000 0.890 304 L HN 0.170 nan 8.230 nan 0.000 0.432 305 V N -0.520 119.345 119.914 -0.082 0.000 2.343 305 V HA -0.307 3.814 4.120 0.001 0.000 0.247 305 V C 2.469 178.517 176.094 -0.078 0.000 1.051 305 V CA 2.078 64.341 62.300 -0.061 0.000 1.036 305 V CB -0.671 31.131 31.823 -0.037 0.000 0.654 305 V HN 0.507 nan 8.190 nan 0.000 0.451 306 E N -0.568 119.578 120.200 -0.090 0.000 2.077 306 E HA -0.231 4.120 4.350 0.001 0.000 0.193 306 E C 2.421 178.942 176.600 -0.131 0.000 0.989 306 E CA 1.134 57.486 56.400 -0.081 0.000 0.800 306 E CB -0.112 29.569 29.700 -0.032 0.000 0.746 306 E HN 0.532 nan 8.360 nan 0.000 0.452 307 Q N -0.042 119.606 119.800 -0.253 0.000 2.172 307 Q HA -0.093 4.247 4.340 0.001 0.000 0.200 307 Q C 2.194 178.107 176.000 -0.145 0.000 0.964 307 Q CA 0.653 56.306 55.803 -0.250 0.000 0.855 307 Q CB -0.057 28.412 28.738 -0.449 0.000 0.918 307 Q HN 0.229 nan 8.270 nan 0.000 0.444 308 L N 0.355 121.504 121.223 -0.123 0.000 2.056 308 L HA -0.109 4.232 4.340 0.001 0.000 0.207 308 L C 2.228 179.069 176.870 -0.048 0.000 1.078 308 L CA 1.753 56.552 54.840 -0.068 0.000 0.749 308 L CB -1.238 40.793 42.059 -0.047 0.000 0.901 308 L HN 0.157 nan 8.230 nan 0.000 0.433 309 T N -0.817 113.707 114.554 -0.049 0.000 2.746 309 T HA -0.183 4.167 4.350 0.001 0.000 0.267 309 T C 1.866 176.546 174.700 -0.033 0.000 1.039 309 T CA 1.209 63.289 62.100 -0.034 0.000 1.142 309 T CB -0.032 68.818 68.868 -0.029 0.000 0.866 309 T HN 0.292 nan 8.240 nan 0.000 0.444 310 K N 1.059 121.433 120.400 -0.042 0.000 2.288 310 K HA 0.237 4.558 4.320 0.001 0.000 0.201 310 K C 1.015 177.594 176.600 -0.035 0.000 1.048 310 K CA 0.038 56.304 56.287 -0.035 0.000 0.956 310 K CB 0.022 32.501 32.500 -0.035 0.000 0.746 310 K HN 0.261 nan 8.250 nan 0.000 0.461 311 A N 1.822 124.618 122.820 -0.041 0.000 2.425 311 A HA 0.167 4.488 4.320 0.001 0.000 0.249 311 A C -0.518 177.045 177.584 -0.035 0.000 1.084 311 A CA -0.020 51.994 52.037 -0.039 0.000 0.781 311 A CB 0.102 19.078 19.000 -0.041 0.000 1.019 311 A HN 0.287 nan 8.150 nan 0.000 0.490 312 N N 0.296 118.973 118.700 -0.039 0.000 2.240 312 N HA 0.569 5.310 4.740 0.001 0.000 0.302 312 N C -1.388 174.089 175.510 -0.055 0.000 1.106 312 N CA -0.738 52.288 53.050 -0.041 0.000 0.778 312 N CB 1.502 39.965 38.487 -0.040 0.000 1.431 312 N HN 0.445 nan 8.380 nan 0.000 0.479 313 I N 1.912 122.447 120.570 -0.057 0.000 2.433 313 I HA 0.332 4.503 4.170 0.001 0.000 0.292 313 I C -0.222 175.854 176.117 -0.069 0.000 1.001 313 I CA -0.705 60.545 61.300 -0.083 0.000 1.119 313 I CB 1.040 38.994 38.000 -0.076 0.000 1.289 313 I HN 0.680 nan 8.210 nan 0.000 0.438 314 N N 3.428 122.081 118.700 -0.079 0.000 2.469 314 N HA 0.335 5.076 4.740 0.001 0.000 0.286 314 N C -1.207 174.261 175.510 -0.070 0.000 1.275 314 N CA -0.732 52.281 53.050 -0.062 0.000 0.790 314 N CB 1.836 40.288 38.487 -0.057 0.000 1.446 314 N HN 0.261 nan 8.380 nan 0.000 0.501 315 D N 1.212 121.580 120.400 -0.054 0.000 2.359 315 D HA 0.093 4.734 4.640 0.001 0.000 0.273 315 D C -0.073 176.195 176.300 -0.053 0.000 1.362 315 D CA 0.201 54.173 54.000 -0.047 0.000 1.010 315 D CB 0.340 41.117 40.800 -0.039 0.000 1.090 315 D HN 0.217 nan 8.370 nan 0.000 0.521 316 V N 3.034 122.911 119.914 -0.062 0.000 2.530 316 V HA 0.095 4.216 4.120 0.001 0.000 0.282 316 V C 0.709 176.813 176.094 0.017 0.000 1.048 316 V CA -0.655 61.606 62.300 -0.066 0.000 0.997 316 V CB 1.201 32.931 31.823 -0.156 0.000 0.987 316 V HN 0.332 nan 8.190 nan 0.000 0.477 317 N N 3.434 122.139 118.700 0.007 0.000 2.443 317 N HA 0.756 5.497 4.740 0.001 0.000 0.295 317 N C -0.864 174.705 175.510 0.098 0.000 1.076 317 N CA -0.427 52.631 53.050 0.013 0.000 0.919 317 N CB 1.133 39.595 38.487 -0.043 0.000 1.176 317 N HN 0.577 nan 8.380 nan 0.000 0.487 318 F N -1.461 118.379 119.950 -0.183 0.000 2.741 318 F HA 0.592 5.119 4.527 0.001 0.000 0.313 318 F C -1.398 174.293 175.800 -0.182 0.000 1.153 318 F CA -0.941 56.939 58.000 -0.200 0.000 0.931 318 F CB 1.167 39.952 39.000 -0.358 0.000 1.335 318 F HN 0.134 nan 8.300 nan 0.000 0.460 319 T N 2.175 116.644 114.554 -0.142 0.000 2.809 319 T HA 0.389 4.740 4.350 0.001 0.000 0.284 319 T C -2.456 172.097 174.700 -0.245 0.000 0.992 319 T CA -1.297 60.534 62.100 -0.448 0.000 0.957 319 T CB 1.850 70.353 68.868 -0.608 0.000 0.942 319 T HN 0.484 nan 8.240 nan 0.000 0.439 320 P HA 0.196 nan 4.420 nan 0.000 0.258 320 P C -0.513 176.824 177.300 0.062 0.000 1.403 320 P CA 0.032 63.198 63.100 0.110 0.000 0.826 320 P CB -0.596 31.166 31.700 0.103 0.000 1.414 321 F N -2.841 117.029 119.950 -0.134 0.000 2.817 321 F HA 0.798 5.326 4.527 0.001 0.000 0.317 321 F C -1.321 174.372 175.800 -0.178 0.000 1.168 321 F CA -1.931 55.985 58.000 -0.140 0.000 0.911 321 F CB 0.864 39.630 39.000 -0.391 0.000 1.337 321 F HN -0.447 nan 8.300 nan 0.000 0.464 322 K N 0.748 121.228 120.400 0.133 0.000 2.426 322 K HA 0.467 4.788 4.320 0.001 0.000 0.254 322 K C -2.154 174.560 176.600 0.190 0.000 0.936 322 K CA -0.590 55.734 56.287 0.062 0.000 0.801 322 K CB 0.980 33.483 32.500 0.005 0.000 1.139 322 K HN 0.713 nan 8.250 nan 0.000 0.424 323 Y N 3.755 124.205 120.300 0.251 0.000 2.465 323 Y HA 0.004 4.555 4.550 0.001 0.000 0.331 323 Y C 1.430 177.389 175.900 0.098 0.000 1.102 323 Y CA -0.107 58.103 58.100 0.185 0.000 1.358 323 Y CB 1.249 39.808 38.460 0.165 0.000 1.213 323 Y HN 0.600 nan 8.280 nan 0.000 0.525 324 Q N 2.317 122.284 119.800 0.277 0.000 2.204 324 Q HA 0.041 4.382 4.340 0.001 0.000 0.198 324 Q C -0.475 175.612 176.000 0.144 0.000 0.946 324 Q CA 0.670 56.573 55.803 0.168 0.000 0.859 324 Q CB 0.419 29.257 28.738 0.166 0.000 0.946 324 Q HN 0.562 nan 8.270 nan 0.000 0.474 325 L N 0.776 122.100 121.223 0.168 0.000 2.482 325 L HA 0.289 4.629 4.340 0.001 0.000 0.269 325 L C -0.631 176.215 176.870 -0.041 0.000 0.967 325 L CA -0.431 54.446 54.840 0.062 0.000 0.851 325 L CB 1.856 43.948 42.059 0.055 0.000 1.242 325 L HN -0.031 nan 8.230 nan 0.000 0.404 326 S N 4.098 119.615 115.700 -0.305 0.000 2.585 326 S HA 0.542 5.013 4.470 0.001 0.000 0.273 326 S C -2.508 171.898 174.600 -0.323 0.000 1.339 326 S CA -1.056 56.686 58.200 -0.764 0.000 1.028 326 S CB 0.108 62.874 63.200 -0.724 0.000 0.906 326 S HN 0.585 nan 8.310 nan 0.000 0.528 327 P HA 0.042 nan 4.420 nan 0.000 0.256 327 P C 0.025 177.303 177.300 -0.036 0.000 1.173 327 P CA 0.266 63.332 63.100 -0.056 0.000 0.768 327 P CB -0.048 31.654 31.700 0.003 0.000 0.758 328 S N 3.648 119.346 115.700 -0.004 0.000 2.585 328 S HA 0.244 4.715 4.470 0.001 0.000 0.273 328 S C -0.044 174.572 174.600 0.026 0.000 1.339 328 S CA -0.754 57.448 58.200 0.004 0.000 1.028 328 S CB 0.401 63.607 63.200 0.010 0.000 0.906 328 S HN 0.303 nan 8.310 nan 0.000 0.528 329 L N 3.225 124.464 121.223 0.027 0.000 2.259 329 L HA 0.518 4.859 4.340 0.001 0.000 0.288 329 L C -2.167 174.733 176.870 0.049 0.000 1.051 329 L CA -1.595 53.273 54.840 0.046 0.000 0.824 329 L CB 0.220 42.305 42.059 0.042 0.000 1.206 329 L HN 0.620 nan 8.230 nan 0.000 0.429 330 P HA 0.000 nan 4.420 nan 0.000 0.216 330 P CA 0.000 63.134 63.100 0.057 0.000 0.800 330 P CB 0.000 31.730 31.700 0.050 0.000 0.726