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 2fm0_1_C DATA FIRST_RESID 86 DATA SEQUENCE TEQEDVLAKE LEDVNKWGLH VFRIAELSGN RPLTVIMHTI FQERDLLKTF DATA SEQUENCE KIPVDTLITY LMTLEDHYHA DVAYHNNIHA ADVVQSTHVL LSTPALEAVF DATA SEQUENCE TDLEILAAIF ASAIHDVDHP GVSNQFLINT NSELALMYND SSVLENHHLA DATA SEQUENCE VGFKLLQEEN CDIFQNLTKK QRQSLRKMVI DIVLATDMSK HMNLLADLKT DATA SEQUENCE MVETKKVTSS GVLLLDNYSD RIQVLQNMVH CADLSNPTKP LQLYRQWTDR DATA SEQUENCE IMEEFFRQGD RERERGMEIS PMCDKHNASV EKSQVGFIDY IVHPLWETWA DATA SEQUENCE DLVHPDAQDI LDTLEDNREW YQSTIPQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 86 T HA 0.000 nan 4.350 nan 0.000 0.228 86 T C 0.000 174.702 174.700 0.003 0.000 1.109 86 T CA 0.000 62.102 62.100 0.003 0.000 1.349 86 T CB 0.000 68.869 68.868 0.002 0.000 0.612 87 E N 0.307 120.508 120.200 0.002 0.000 2.022 87 E HA -0.017 4.331 4.350 -0.004 0.000 0.190 87 E C 2.117 178.718 176.600 0.002 0.000 0.973 87 E CA 0.674 57.075 56.400 0.002 0.000 0.816 87 E CB -0.206 29.494 29.700 0.000 0.000 0.781 87 E HN 0.640 nan 8.360 nan 0.000 0.456 88 Q N 0.499 120.300 119.800 0.001 0.000 2.308 88 Q HA -0.264 4.074 4.340 -0.004 0.000 0.209 88 Q C 1.905 177.907 176.000 0.002 0.000 0.985 88 Q CA 1.832 57.635 55.803 0.001 0.000 0.881 88 Q CB 0.000 28.737 28.738 -0.002 0.000 0.917 88 Q HN 0.349 nan 8.270 nan 0.000 0.443 89 E N -0.355 119.847 120.200 0.003 0.000 2.072 89 E HA -0.173 4.175 4.350 -0.004 0.000 0.190 89 E C 1.113 177.717 176.600 0.006 0.000 0.982 89 E CA 1.304 57.707 56.400 0.005 0.000 0.803 89 E CB 0.166 29.869 29.700 0.005 0.000 0.755 89 E HN 0.411 nan 8.360 nan 0.000 0.453 90 D N 0.041 120.444 120.400 0.006 0.000 2.117 90 D HA -0.123 4.514 4.640 -0.004 0.000 0.198 90 D C 2.062 178.366 176.300 0.008 0.000 0.982 90 D CA 0.919 54.923 54.000 0.007 0.000 0.828 90 D CB -0.201 40.602 40.800 0.006 0.000 0.967 90 D HN 0.086 nan 8.370 nan 0.000 0.464 91 V N 1.139 121.058 119.914 0.008 0.000 2.332 91 V HA -0.227 3.891 4.120 -0.004 0.000 0.248 91 V C 2.415 178.517 176.094 0.013 0.000 1.055 91 V CA 1.180 63.488 62.300 0.012 0.000 1.038 91 V CB -0.514 31.316 31.823 0.011 0.000 0.651 91 V HN 0.149 nan 8.190 nan 0.000 0.450 92 L N 1.078 122.307 121.223 0.009 0.000 2.005 92 L HA -0.026 4.312 4.340 -0.004 0.000 0.207 92 L C 2.496 179.369 176.870 0.006 0.000 1.072 92 L CA 2.399 57.244 54.840 0.008 0.000 0.744 92 L CB -1.113 40.949 42.059 0.005 0.000 0.895 92 L HN 0.195 nan 8.230 nan 0.000 0.433 93 A N -0.551 122.273 122.820 0.006 0.000 1.940 93 A HA -0.278 4.040 4.320 -0.004 0.000 0.219 93 A C 2.335 179.921 177.584 0.002 0.000 1.176 93 A CA 2.080 54.120 52.037 0.005 0.000 0.631 93 A CB -0.668 18.337 19.000 0.007 0.000 0.814 93 A HN 0.464 nan 8.150 nan 0.000 0.446 94 K N 0.034 120.436 120.400 0.004 0.000 2.097 94 K HA -0.091 4.227 4.320 -0.004 0.000 0.205 94 K C 1.765 178.362 176.600 -0.006 0.000 1.050 94 K CA 1.588 57.876 56.287 0.002 0.000 0.938 94 K CB -0.149 32.356 32.500 0.007 0.000 0.718 94 K HN 0.435 nan 8.250 nan 0.000 0.442 95 E N 0.438 120.638 120.200 -0.001 0.000 2.072 95 E HA -0.078 4.270 4.350 -0.004 0.000 0.190 95 E C 1.975 178.557 176.600 -0.030 0.000 0.982 95 E CA 0.860 57.252 56.400 -0.013 0.000 0.803 95 E CB -0.199 29.511 29.700 0.017 0.000 0.755 95 E HN 0.326 nan 8.360 nan 0.000 0.453 96 L N 1.089 122.302 121.223 -0.016 0.000 2.349 96 L HA -0.157 4.181 4.340 -0.004 0.000 0.220 96 L C 2.108 178.969 176.870 -0.015 0.000 1.130 96 L CA 0.796 55.626 54.840 -0.017 0.000 0.791 96 L CB -0.365 41.688 42.059 -0.011 0.000 0.918 96 L HN 0.108 nan 8.230 nan 0.000 0.444 97 E N 0.012 120.203 120.200 -0.015 0.000 2.265 97 E HA -0.185 4.162 4.350 -0.004 0.000 0.196 97 E C 0.744 177.338 176.600 -0.009 0.000 0.996 97 E CA 0.833 57.227 56.400 -0.009 0.000 0.832 97 E CB 0.056 29.750 29.700 -0.010 0.000 0.756 97 E HN 0.496 nan 8.360 nan 0.000 0.491 98 D N 0.258 120.639 120.400 -0.032 0.000 2.336 98 D HA -0.032 4.606 4.640 -0.004 0.000 0.228 98 D C 1.462 177.762 176.300 -0.001 0.000 1.120 98 D CA 0.056 54.034 54.000 -0.036 0.000 0.839 98 D CB 0.582 41.316 40.800 -0.110 0.000 0.932 98 D HN -0.008 nan 8.370 nan 0.000 0.509 99 V N 1.298 121.225 119.914 0.021 0.000 2.546 99 V HA -0.215 3.903 4.120 -0.004 0.000 0.254 99 V C 1.099 177.299 176.094 0.176 0.000 1.076 99 V CA 1.542 63.878 62.300 0.061 0.000 1.087 99 V CB -0.181 31.659 31.823 0.029 0.000 0.674 99 V HN 0.201 nan 8.190 nan 0.000 0.470 100 N N 0.126 118.920 118.700 0.155 0.000 2.268 100 N HA 0.137 4.875 4.740 -0.004 0.000 0.204 100 N C -0.011 175.559 175.510 0.101 0.000 1.124 100 N CA 0.165 53.307 53.050 0.154 0.000 0.838 100 N CB 0.365 38.924 38.487 0.120 0.000 0.994 100 N HN 0.564 nan 8.380 nan 0.000 0.489 101 K N -0.201 120.256 120.400 0.097 0.000 2.259 101 K HA 0.211 4.529 4.320 -0.004 0.000 0.252 101 K C -0.656 176.035 176.600 0.152 0.000 0.936 101 K CA -0.703 55.649 56.287 0.109 0.000 0.810 101 K CB 1.988 34.520 32.500 0.052 0.000 1.143 101 K HN 0.046 nan 8.250 nan 0.000 0.427 102 W N 2.446 123.737 121.300 -0.016 0.000 2.446 102 W HA 0.166 4.824 4.660 -0.004 0.000 0.316 102 W C 0.239 176.749 176.519 -0.015 0.000 1.376 102 W CA 1.149 58.482 57.345 -0.020 0.000 1.300 102 W CB 0.597 30.032 29.460 -0.040 0.000 1.351 102 W HN 0.974 nan 8.180 nan 0.000 0.530 103 G N 4.529 113.223 108.800 -0.177 0.000 2.145 103 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.145 103 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.145 103 G C -0.568 174.306 174.900 -0.044 0.000 1.017 103 G CA -0.355 44.701 45.100 -0.073 0.000 0.682 103 G HN 0.562 nan 8.290 nan 0.000 0.504 104 L N 1.262 122.428 121.223 -0.095 0.000 2.529 104 L HA 0.349 4.687 4.340 -0.004 0.000 0.287 104 L C 0.951 177.826 176.870 0.007 0.000 1.241 104 L CA 0.354 55.134 54.840 -0.100 0.000 0.857 104 L CB 0.044 42.050 42.059 -0.088 0.000 1.113 104 L HN 0.350 nan 8.230 nan 0.000 0.504 105 H N 4.227 123.271 119.070 -0.043 0.000 2.799 105 H HA 0.065 4.619 4.556 -0.004 0.000 0.225 105 H C 1.214 176.497 175.328 -0.074 0.000 1.904 105 H CA -0.187 55.841 56.048 -0.032 0.000 1.344 105 H CB 0.486 30.240 29.762 -0.013 0.000 1.744 105 H HN 0.643 nan 8.280 nan 0.000 0.542 106 V N 1.406 121.288 119.914 -0.054 0.000 2.469 106 V HA -0.293 3.825 4.120 -0.004 0.000 0.251 106 V C 1.457 177.384 176.094 -0.278 0.000 1.064 106 V CA 1.809 63.984 62.300 -0.208 0.000 1.066 106 V CB -0.482 31.153 31.823 -0.314 0.000 0.667 106 V HN 0.514 nan 8.190 nan 0.000 0.461 107 F N 0.385 120.260 119.950 -0.125 0.000 2.206 107 F HA -0.001 4.524 4.527 -0.004 0.000 0.298 107 F C 2.523 178.254 175.800 -0.115 0.000 1.090 107 F CA 1.798 59.692 58.000 -0.177 0.000 1.323 107 F CB -0.691 38.147 39.000 -0.270 0.000 1.028 107 F HN 0.130 nan 8.300 nan 0.000 0.492 108 R N 1.090 121.644 120.500 0.090 0.000 2.075 108 R HA -0.078 4.260 4.340 -0.004 0.000 0.232 108 R C 1.981 178.296 176.300 0.024 0.000 1.126 108 R CA 1.494 57.619 56.100 0.043 0.000 0.963 108 R CB -0.962 29.369 30.300 0.052 0.000 0.858 108 R HN 0.323 nan 8.270 nan 0.000 0.435 109 I N 0.300 120.877 120.570 0.012 0.000 2.361 109 I HA -0.213 3.955 4.170 -0.004 0.000 0.251 109 I C 2.242 178.343 176.117 -0.028 0.000 1.133 109 I CA 1.177 62.470 61.300 -0.012 0.000 1.413 109 I CB -0.413 37.568 38.000 -0.032 0.000 1.073 109 I HN 0.280 nan 8.210 nan 0.000 0.424 110 A N 0.776 123.571 122.820 -0.041 0.000 1.877 110 A HA -0.225 4.093 4.320 -0.004 0.000 0.216 110 A C 2.216 179.789 177.584 -0.018 0.000 1.186 110 A CA 1.718 53.731 52.037 -0.040 0.000 0.620 110 A CB -0.565 18.410 19.000 -0.042 0.000 0.822 110 A HN 0.435 nan 8.150 nan 0.000 0.443 111 E N -0.107 120.090 120.200 -0.004 0.000 2.031 111 E HA -0.154 4.194 4.350 -0.004 0.000 0.193 111 E C 1.969 178.563 176.600 -0.009 0.000 0.994 111 E CA 1.251 57.648 56.400 -0.006 0.000 0.800 111 E CB -0.360 29.337 29.700 -0.006 0.000 0.752 111 E HN 0.597 nan 8.360 nan 0.000 0.447 112 L N 1.157 122.376 121.223 -0.006 0.000 2.131 112 L HA -0.142 4.196 4.340 -0.004 0.000 0.210 112 L C 2.411 179.276 176.870 -0.008 0.000 1.092 112 L CA 1.219 56.056 54.840 -0.005 0.000 0.759 112 L CB -0.351 41.709 42.059 0.000 0.000 0.903 112 L HN 0.175 nan 8.230 nan 0.000 0.435 113 S N -0.941 114.751 115.700 -0.013 0.000 2.605 113 S HA 0.206 4.674 4.470 -0.004 0.000 0.217 113 S C 1.320 175.910 174.600 -0.017 0.000 0.958 113 S CA 0.201 58.392 58.200 -0.015 0.000 0.919 113 S CB 0.342 63.530 63.200 -0.020 0.000 0.780 113 S HN 0.492 nan 8.310 nan 0.000 0.507 114 G N 2.021 110.811 108.800 -0.016 0.000 2.256 114 G HA2 -0.320 3.638 3.960 -0.004 0.000 0.272 114 G HA3 -0.320 3.638 3.960 -0.004 0.000 0.272 114 G C 0.159 175.047 174.900 -0.019 0.000 1.076 114 G CA 0.007 45.098 45.100 -0.016 0.000 0.882 114 G HN 1.009 nan 8.290 nan 0.000 0.497 115 N N -1.474 117.213 118.700 -0.021 0.000 2.756 115 N HA -0.182 4.556 4.740 -0.004 0.000 0.248 115 N C 0.754 176.244 175.510 -0.033 0.000 1.062 115 N CA 1.440 54.475 53.050 -0.025 0.000 0.696 115 N CB -0.343 38.135 38.487 -0.016 0.000 0.946 115 N HN 0.632 nan 8.380 nan 0.000 0.548 116 R N -0.259 120.218 120.500 -0.039 0.000 2.776 116 R HA 0.245 4.583 4.340 -0.004 0.000 0.391 116 R C -1.762 174.504 176.300 -0.058 0.000 1.116 116 R CA -0.861 55.211 56.100 -0.047 0.000 1.056 116 R CB 0.640 30.917 30.300 -0.038 0.000 1.369 116 R HN 0.371 nan 8.270 nan 0.000 0.590 117 P HA -0.158 nan 4.420 nan 0.000 0.217 117 P C 1.394 178.634 177.300 -0.101 0.000 1.150 117 P CA 0.643 63.689 63.100 -0.089 0.000 0.832 117 P CB 0.414 32.044 31.700 -0.117 0.000 0.787 118 L N 0.095 121.243 121.223 -0.125 0.000 2.027 118 L HA -0.075 4.262 4.340 -0.004 0.000 0.206 118 L C 2.306 179.122 176.870 -0.090 0.000 1.074 118 L CA 2.278 57.038 54.840 -0.135 0.000 0.745 118 L CB -1.719 40.228 42.059 -0.185 0.000 0.898 118 L HN -0.083 nan 8.230 nan 0.000 0.433 119 T N -0.557 113.950 114.554 -0.078 0.000 2.674 119 T HA -0.173 4.174 4.350 -0.004 0.000 0.265 119 T C 1.947 176.633 174.700 -0.024 0.000 1.039 119 T CA 2.163 64.224 62.100 -0.065 0.000 1.150 119 T CB -0.640 68.185 68.868 -0.070 0.000 0.864 119 T HN 0.396 nan 8.240 nan 0.000 0.427 120 V N 0.316 120.221 119.914 -0.016 0.000 2.358 120 V HA -0.061 4.056 4.120 -0.004 0.000 0.246 120 V C 2.277 178.383 176.094 0.021 0.000 1.047 120 V CA 1.413 63.726 62.300 0.023 0.000 1.035 120 V CB -1.062 30.765 31.823 0.006 0.000 0.658 120 V HN 0.471 nan 8.190 nan 0.000 0.452 121 I N -0.762 119.798 120.570 -0.018 0.000 2.252 121 I HA -0.154 4.014 4.170 -0.004 0.000 0.245 121 I C 2.888 178.998 176.117 -0.011 0.000 1.102 121 I CA 1.705 62.986 61.300 -0.030 0.000 1.385 121 I CB -0.307 37.658 38.000 -0.059 0.000 1.064 121 I HN 0.268 nan 8.210 nan 0.000 0.414 122 M N -0.264 119.335 119.600 -0.002 0.000 2.067 122 M HA -0.259 4.219 4.480 -0.004 0.000 0.260 122 M C 2.454 178.802 176.300 0.081 0.000 1.069 122 M CA 1.848 57.166 55.300 0.030 0.000 1.117 122 M CB -1.477 31.087 32.600 -0.061 0.000 1.334 122 M HN 0.369 nan 8.290 nan 0.000 0.407 123 H N -0.517 118.509 119.070 -0.074 0.000 2.352 123 H HA -0.137 4.417 4.556 -0.004 0.000 0.299 123 H C 1.624 176.988 175.328 0.060 0.000 1.097 123 H CA 1.996 58.025 56.048 -0.032 0.000 1.311 123 H CB 0.385 30.119 29.762 -0.046 0.000 1.377 123 H HN 0.296 nan 8.280 nan 0.000 0.504 124 T N 1.267 115.803 114.554 -0.029 0.000 2.684 124 T HA -0.143 4.205 4.350 -0.004 0.000 0.267 124 T C 2.215 176.866 174.700 -0.081 0.000 1.036 124 T CA 1.501 63.543 62.100 -0.097 0.000 1.148 124 T CB -0.227 68.609 68.868 -0.054 0.000 0.863 124 T HN 0.308 nan 8.240 nan 0.000 0.436 125 I N -0.047 120.485 120.570 -0.064 0.000 2.286 125 I HA -0.129 4.039 4.170 -0.004 0.000 0.248 125 I C 2.042 178.169 176.117 0.017 0.000 1.115 125 I CA 1.236 62.433 61.300 -0.172 0.000 1.392 125 I CB -0.360 37.485 38.000 -0.258 0.000 1.065 125 I HN 0.141 nan 8.210 nan 0.000 0.418 126 F N 1.326 121.230 119.950 -0.076 0.000 2.171 126 F HA -0.215 4.309 4.527 -0.004 0.000 0.300 126 F C 2.669 178.451 175.800 -0.031 0.000 1.090 126 F CA 1.422 59.422 58.000 -0.000 0.000 1.293 126 F CB -0.596 38.446 39.000 0.069 0.000 1.013 126 F HN 0.120 nan 8.300 nan 0.000 0.486 127 Q N -0.555 119.270 119.800 0.042 0.000 2.020 127 Q HA -0.224 4.113 4.340 -0.004 0.000 0.198 127 Q C 2.101 178.093 176.000 -0.012 0.000 0.974 127 Q CA 1.518 57.301 55.803 -0.034 0.000 0.829 127 Q CB -0.403 28.246 28.738 -0.147 0.000 0.894 127 Q HN 0.237 nan 8.270 nan 0.000 0.433 128 E N 1.348 121.536 120.200 -0.021 0.000 2.130 128 E HA -0.196 4.152 4.350 -0.004 0.000 0.196 128 E C 1.374 177.999 176.600 0.042 0.000 0.998 128 E CA 1.458 57.865 56.400 0.012 0.000 0.806 128 E CB 0.072 29.777 29.700 0.007 0.000 0.738 128 E HN 0.158 nan 8.360 nan 0.000 0.459 129 R N -0.369 120.144 120.500 0.023 0.000 2.334 129 R HA 0.069 4.407 4.340 -0.004 0.000 0.216 129 R C -0.018 176.284 176.300 0.003 0.000 0.905 129 R CA 0.604 56.720 56.100 0.027 0.000 1.064 129 R CB 0.261 30.569 30.300 0.012 0.000 1.046 129 R HN 0.075 nan 8.270 nan 0.000 0.508 130 D N 0.297 120.700 120.400 0.005 0.000 2.772 130 D HA -0.176 4.462 4.640 -0.004 0.000 0.233 130 D C 0.382 176.688 176.300 0.011 0.000 1.143 130 D CA 0.401 54.408 54.000 0.011 0.000 0.700 130 D CB -1.010 39.790 40.800 0.001 0.000 1.076 130 D HN 0.248 nan 8.370 nan 0.000 0.430 131 L N -0.703 120.523 121.223 0.004 0.000 2.240 131 L HA -0.050 4.287 4.340 -0.004 0.000 0.211 131 L C 2.303 179.301 176.870 0.214 0.000 1.106 131 L CA 0.402 55.269 54.840 0.044 0.000 0.793 131 L CB -0.158 41.679 42.059 -0.370 0.000 0.927 131 L HN 0.207 nan 8.230 nan 0.000 0.446 132 L N -0.169 121.189 121.223 0.226 0.000 2.093 132 L HA -0.183 4.155 4.340 -0.004 0.000 0.208 132 L C 2.570 179.531 176.870 0.150 0.000 1.085 132 L CA 1.532 56.519 54.840 0.245 0.000 0.755 132 L CB -0.554 41.643 42.059 0.229 0.000 0.904 132 L HN 0.161 nan 8.230 nan 0.000 0.435 133 K N -0.551 119.899 120.400 0.084 0.000 1.991 133 K HA -0.138 4.179 4.320 -0.004 0.000 0.207 133 K C 2.086 178.669 176.600 -0.029 0.000 1.045 133 K CA 1.776 58.080 56.287 0.029 0.000 0.937 133 K CB -0.193 32.311 32.500 0.007 0.000 0.720 133 K HN 0.167 nan 8.250 nan 0.000 0.438 134 T N 0.601 115.091 114.554 -0.107 0.000 2.653 134 T HA -0.166 4.182 4.350 -0.004 0.000 0.268 134 T C 1.139 175.562 174.700 -0.463 0.000 1.035 134 T CA 1.681 63.577 62.100 -0.340 0.000 1.154 134 T CB -0.242 68.306 68.868 -0.533 0.000 0.862 134 T HN 0.191 nan 8.240 nan 0.000 0.441 135 F N 0.902 120.880 119.950 0.046 0.000 2.641 135 F HA 0.384 4.909 4.527 -0.003 0.000 0.302 135 F C 0.781 176.625 175.800 0.073 0.000 1.098 135 F CA -0.631 57.409 58.000 0.066 0.000 1.318 135 F CB -0.346 38.715 39.000 0.100 0.000 1.035 135 F HN -0.063 nan 8.300 nan 0.000 0.551 136 K N 1.245 121.737 120.400 0.154 0.000 3.278 136 K HA -0.214 4.104 4.320 -0.004 0.000 0.270 136 K C -0.482 176.202 176.600 0.140 0.000 0.955 136 K CA 0.353 56.712 56.287 0.119 0.000 0.723 136 K CB -1.855 30.696 32.500 0.086 0.000 1.382 136 K HN 0.356 nan 8.250 nan 0.000 0.461 137 I N 2.366 123.038 120.570 0.170 0.000 2.291 137 I HA 0.149 4.317 4.170 -0.004 0.000 0.292 137 I C -1.500 174.677 176.117 0.100 0.000 1.064 137 I CA -2.299 59.084 61.300 0.137 0.000 1.269 137 I CB 0.428 38.541 38.000 0.188 0.000 1.418 137 I HN -0.031 nan 8.210 nan 0.000 0.485 138 P HA -0.078 nan 4.420 nan 0.000 0.264 138 P C 0.914 178.241 177.300 0.045 0.000 1.183 138 P CA 0.178 63.308 63.100 0.049 0.000 0.763 138 P CB 1.567 33.286 31.700 0.030 0.000 0.807 139 V N 3.091 123.037 119.914 0.053 0.000 2.332 139 V HA -0.251 3.867 4.120 -0.004 0.000 0.248 139 V C 2.052 178.131 176.094 -0.026 0.000 1.055 139 V CA 2.744 65.069 62.300 0.040 0.000 1.038 139 V CB -0.972 30.891 31.823 0.067 0.000 0.651 139 V HN 0.659 nan 8.190 nan 0.000 0.450 140 D N -1.402 118.988 120.400 -0.016 0.000 2.144 140 D HA -0.185 4.452 4.640 -0.004 0.000 0.199 140 D C 1.929 178.213 176.300 -0.028 0.000 0.984 140 D CA 1.958 55.940 54.000 -0.030 0.000 0.834 140 D CB -0.959 39.833 40.800 -0.013 0.000 0.955 140 D HN 0.483 nan 8.370 nan 0.000 0.465 141 T N 0.681 115.227 114.554 -0.015 0.000 2.821 141 T HA -0.067 4.281 4.350 -0.004 0.000 0.267 141 T C 1.837 176.527 174.700 -0.016 0.000 1.046 141 T CA 0.712 62.805 62.100 -0.011 0.000 1.139 141 T CB -0.259 68.599 68.868 -0.018 0.000 0.871 141 T HN 0.060 nan 8.240 nan 0.000 0.454 142 L N 1.165 122.362 121.223 -0.043 0.000 2.027 142 L HA 0.119 4.457 4.340 -0.004 0.000 0.206 142 L C 2.136 178.952 176.870 -0.089 0.000 1.074 142 L CA 1.508 56.301 54.840 -0.078 0.000 0.745 142 L CB -0.644 41.364 42.059 -0.086 0.000 0.898 142 L HN 0.241 nan 8.230 nan 0.000 0.433 143 I N -1.061 119.422 120.570 -0.144 0.000 2.226 143 I HA -0.299 3.869 4.170 -0.004 0.000 0.245 143 I C 2.164 178.228 176.117 -0.088 0.000 1.100 143 I CA 1.638 62.837 61.300 -0.167 0.000 1.374 143 I CB -0.702 37.177 38.000 -0.203 0.000 1.057 143 I HN 0.288 nan 8.210 nan 0.000 0.413 144 T N -0.135 114.391 114.554 -0.046 0.000 2.777 144 T HA -0.238 4.110 4.350 -0.004 0.000 0.266 144 T C 1.782 176.477 174.700 -0.007 0.000 1.040 144 T CA 1.463 63.551 62.100 -0.020 0.000 1.141 144 T CB -0.432 68.438 68.868 0.002 0.000 0.868 144 T HN 0.355 nan 8.240 nan 0.000 0.444 145 Y N 1.741 121.995 120.300 -0.077 0.000 2.163 145 Y HA -0.023 4.524 4.550 -0.005 0.000 0.288 145 Y C 1.994 177.859 175.900 -0.059 0.000 1.136 145 Y CA 1.030 59.090 58.100 -0.066 0.000 1.147 145 Y CB -0.514 37.889 38.460 -0.095 0.000 0.987 145 Y HN 0.104 nan 8.280 nan 0.000 0.509 146 L N -0.539 120.625 121.223 -0.097 0.000 2.042 146 L HA -0.296 4.042 4.340 -0.004 0.000 0.210 146 L C 2.529 179.294 176.870 -0.174 0.000 1.076 146 L CA 1.843 56.589 54.840 -0.158 0.000 0.749 146 L CB -0.572 41.425 42.059 -0.104 0.000 0.893 146 L HN 0.329 nan 8.230 nan 0.000 0.432 147 M N -1.132 118.391 119.600 -0.127 0.000 2.159 147 M HA -0.169 4.309 4.480 -0.004 0.000 0.263 147 M C 2.282 178.536 176.300 -0.077 0.000 1.063 147 M CA 1.791 57.039 55.300 -0.087 0.000 1.110 147 M CB -0.642 31.919 32.600 -0.064 0.000 1.374 147 M HN 0.224 nan 8.290 nan 0.000 0.411 148 T N 1.274 115.755 114.554 -0.121 0.000 2.708 148 T HA -0.139 4.208 4.350 -0.004 0.000 0.266 148 T C 1.711 176.377 174.700 -0.057 0.000 1.037 148 T CA 1.301 63.359 62.100 -0.070 0.000 1.146 148 T CB -0.332 68.454 68.868 -0.138 0.000 0.865 148 T HN 0.260 nan 8.240 nan 0.000 0.435 149 L N 1.362 122.386 121.223 -0.331 0.000 2.017 149 L HA -0.039 4.299 4.340 -0.004 0.000 0.208 149 L C 2.435 179.344 176.870 0.065 0.000 1.073 149 L CA 2.018 56.704 54.840 -0.257 0.000 0.745 149 L CB -0.621 41.166 42.059 -0.453 0.000 0.894 149 L HN 0.271 nan 8.230 nan 0.000 0.432 150 E N -0.855 119.367 120.200 0.036 0.000 2.110 150 E HA -0.257 4.091 4.350 -0.004 0.000 0.193 150 E C 1.611 178.302 176.600 0.151 0.000 0.988 150 E CA 1.414 57.882 56.400 0.114 0.000 0.804 150 E CB -0.057 29.635 29.700 -0.012 0.000 0.745 150 E HN 0.544 nan 8.360 nan 0.000 0.458 151 D N -0.604 119.849 120.400 0.088 0.000 2.264 151 D HA -0.116 4.521 4.640 -0.004 0.000 0.208 151 D C 0.926 177.203 176.300 -0.039 0.000 0.966 151 D CA 0.947 54.962 54.000 0.025 0.000 0.864 151 D CB -0.106 40.689 40.800 -0.008 0.000 0.933 151 D HN 0.357 nan 8.370 nan 0.000 0.499 152 H N -1.817 117.268 119.070 0.026 0.000 2.526 152 H HA 0.156 4.709 4.556 -0.004 0.000 0.274 152 H C -0.373 174.975 175.328 0.034 0.000 0.999 152 H CA -0.035 56.019 56.048 0.010 0.000 1.157 152 H CB -0.100 29.621 29.762 -0.069 0.000 1.407 152 H HN 0.106 nan 8.280 nan 0.000 0.568 153 Y N 0.586 120.975 120.300 0.148 0.000 2.310 153 Y HA 0.147 4.696 4.550 -0.002 0.000 0.326 153 Y C 0.546 176.595 175.900 0.249 0.000 1.151 153 Y CA -0.498 57.693 58.100 0.153 0.000 1.195 153 Y CB 0.621 39.109 38.460 0.047 0.000 1.210 153 Y HN 0.243 nan 8.280 nan 0.000 0.483 154 H N 2.321 121.497 119.070 0.177 0.000 2.742 154 H HA 0.215 4.768 4.556 -0.005 0.000 0.302 154 H C 0.456 175.847 175.328 0.104 0.000 1.069 154 H CA -0.062 56.054 56.048 0.114 0.000 1.446 154 H CB 1.336 31.165 29.762 0.112 0.000 1.462 154 H HN 0.961 nan 8.280 nan 0.000 0.499 155 A N 3.447 126.362 122.820 0.158 0.000 2.067 155 A HA -0.177 4.141 4.320 -0.004 0.000 0.219 155 A C 1.823 179.461 177.584 0.091 0.000 1.158 155 A CA 1.442 53.536 52.037 0.096 0.000 0.661 155 A CB -0.112 18.914 19.000 0.043 0.000 0.801 155 A HN 0.861 nan 8.150 nan 0.000 0.452 156 D N -0.639 119.825 120.400 0.107 0.000 2.340 156 D HA 0.047 4.685 4.640 -0.004 0.000 0.220 156 D C 0.052 176.423 176.300 0.118 0.000 1.039 156 D CA 0.137 54.193 54.000 0.092 0.000 0.866 156 D CB -0.237 40.607 40.800 0.074 0.000 0.913 156 D HN 0.147 nan 8.370 nan 0.000 0.523 157 V N 1.626 121.635 119.914 0.159 0.000 2.385 157 V HA 0.327 4.445 4.120 -0.004 0.000 0.269 157 V C 1.614 177.776 176.094 0.113 0.000 1.043 157 V CA -0.160 62.230 62.300 0.152 0.000 0.906 157 V CB 0.931 32.867 31.823 0.188 0.000 0.995 157 V HN 0.199 nan 8.190 nan 0.000 0.467 158 A N 4.503 127.380 122.820 0.094 0.000 1.883 158 A HA -0.215 4.103 4.320 -0.004 0.000 0.217 158 A C 1.837 179.478 177.584 0.094 0.000 1.186 158 A CA 2.244 54.326 52.037 0.076 0.000 0.624 158 A CB -0.423 18.611 19.000 0.056 0.000 0.822 158 A HN 0.927 nan 8.150 nan 0.000 0.444 159 Y N -1.187 119.075 120.300 -0.064 0.000 2.447 159 Y HA 0.197 4.744 4.550 -0.004 0.000 0.286 159 Y C 0.873 176.616 175.900 -0.262 0.000 1.153 159 Y CA 0.551 58.555 58.100 -0.160 0.000 1.241 159 Y CB 0.180 38.402 38.460 -0.396 0.000 1.284 159 Y HN 0.370 nan 8.280 nan 0.000 0.520 160 H N 2.175 121.235 119.070 -0.017 0.000 3.220 160 H HA 0.164 4.718 4.556 -0.003 0.000 0.225 160 H C -0.731 174.609 175.328 0.020 0.000 1.869 160 H CA -0.063 55.886 56.048 -0.166 0.000 1.428 160 H CB -0.943 28.454 29.762 -0.608 0.000 1.792 160 H HN 0.416 nan 8.280 nan 0.000 0.595 161 N N -0.714 118.042 118.700 0.093 0.000 3.201 161 N HA 0.035 4.773 4.740 -0.004 0.000 0.344 161 N C 1.007 176.441 175.510 -0.126 0.000 1.465 161 N CA -0.960 52.176 53.050 0.143 0.000 0.731 161 N CB 0.274 38.819 38.487 0.096 0.000 1.677 161 N HN 0.126 nan 8.380 nan 0.000 0.631 162 N N 0.062 118.650 118.700 -0.186 0.000 2.364 162 N HA -0.118 4.620 4.740 -0.004 0.000 0.183 162 N C 1.101 176.410 175.510 -0.335 0.000 1.022 162 N CA 1.125 53.900 53.050 -0.458 0.000 0.883 162 N CB -0.461 37.903 38.487 -0.204 0.000 0.965 162 N HN 0.673 nan 8.380 nan 0.000 0.438 163 I N 0.255 120.724 120.570 -0.168 0.000 2.286 163 I HA -0.186 3.982 4.170 -0.004 0.000 0.245 163 I C 2.578 178.664 176.117 -0.053 0.000 1.104 163 I CA 1.163 62.392 61.300 -0.119 0.000 1.397 163 I CB -0.524 37.426 38.000 -0.083 0.000 1.072 163 I HN 0.163 nan 8.210 nan 0.000 0.417 164 H N 1.732 120.693 119.070 -0.181 0.000 2.353 164 H HA -0.103 4.451 4.556 -0.004 0.000 0.300 164 H C 2.155 177.295 175.328 -0.313 0.000 1.090 164 H CA 1.741 57.544 56.048 -0.408 0.000 1.327 164 H CB -0.016 29.374 29.762 -0.619 0.000 1.383 164 H HN 0.257 nan 8.280 nan 0.000 0.508 165 A N 1.035 123.559 122.820 -0.493 0.000 1.877 165 A HA -0.058 4.260 4.320 -0.004 0.000 0.216 165 A C 2.668 180.039 177.584 -0.356 0.000 1.186 165 A CA 1.853 53.594 52.037 -0.494 0.000 0.620 165 A CB -1.439 17.049 19.000 -0.853 0.000 0.822 165 A HN 0.644 nan 8.150 nan 0.000 0.443 166 A N -0.086 122.542 122.820 -0.321 0.000 1.902 166 A HA -0.214 4.104 4.320 -0.004 0.000 0.217 166 A C 1.849 179.308 177.584 -0.208 0.000 1.181 166 A CA 2.265 54.169 52.037 -0.221 0.000 0.623 166 A CB -0.740 18.145 19.000 -0.193 0.000 0.818 166 A HN 0.566 nan 8.150 nan 0.000 0.443 167 D N -0.515 119.738 120.400 -0.245 0.000 2.097 167 D HA -0.125 4.513 4.640 -0.004 0.000 0.195 167 D C 1.792 177.909 176.300 -0.305 0.000 0.989 167 D CA 1.662 55.512 54.000 -0.251 0.000 0.827 167 D CB -0.134 40.523 40.800 -0.239 0.000 0.966 167 D HN 0.138 nan 8.370 nan 0.000 0.456 168 V N -0.134 119.542 119.914 -0.396 0.000 2.407 168 V HA -0.198 3.920 4.120 -0.004 0.000 0.248 168 V C 2.615 178.585 176.094 -0.207 0.000 1.055 168 V CA 1.187 63.277 62.300 -0.349 0.000 1.049 168 V CB -0.377 31.160 31.823 -0.477 0.000 0.662 168 V HN 0.156 nan 8.190 nan 0.000 0.455 169 V N -0.304 119.512 119.914 -0.163 0.000 2.261 169 V HA -0.299 3.819 4.120 -0.004 0.000 0.246 169 V C 2.557 178.647 176.094 -0.007 0.000 1.047 169 V CA 2.331 64.593 62.300 -0.062 0.000 1.015 169 V CB -0.632 31.163 31.823 -0.047 0.000 0.642 169 V HN 0.552 nan 8.190 nan 0.000 0.446 170 Q N -0.062 119.712 119.800 -0.043 0.000 2.084 170 Q HA -0.189 4.148 4.340 -0.004 0.000 0.202 170 Q C 2.398 178.426 176.000 0.047 0.000 0.978 170 Q CA 2.318 58.132 55.803 0.017 0.000 0.844 170 Q CB -0.238 28.467 28.738 -0.054 0.000 0.898 170 Q HN 0.659 nan 8.270 nan 0.000 0.426 171 S N -0.057 115.595 115.700 -0.080 0.000 2.382 171 S HA -0.100 4.368 4.470 -0.004 0.000 0.228 171 S C 1.966 176.666 174.600 0.167 0.000 1.027 171 S CA 1.589 59.756 58.200 -0.055 0.000 0.991 171 S CB -0.338 62.716 63.200 -0.245 0.000 0.823 171 S HN 0.450 nan 8.310 nan 0.000 0.469 172 T N 0.619 115.213 114.554 0.068 0.000 2.821 172 T HA -0.118 4.230 4.350 -0.004 0.000 0.267 172 T C 1.722 176.494 174.700 0.120 0.000 1.046 172 T CA 1.603 63.738 62.100 0.058 0.000 1.139 172 T CB -0.398 68.466 68.868 -0.006 0.000 0.871 172 T HN 0.593 nan 8.240 nan 0.000 0.454 173 H N 0.999 120.104 119.070 0.058 0.000 2.352 173 H HA -0.021 4.532 4.556 -0.004 0.000 0.299 173 H C 1.934 177.330 175.328 0.114 0.000 1.097 173 H CA 1.465 57.557 56.048 0.073 0.000 1.311 173 H CB -0.572 29.226 29.762 0.061 0.000 1.377 173 H HN 0.151 nan 8.280 nan 0.000 0.504 174 V N 0.544 120.459 119.914 0.002 0.000 2.379 174 V HA -0.182 3.936 4.120 -0.004 0.000 0.245 174 V C 2.716 178.867 176.094 0.094 0.000 1.044 174 V CA 1.586 63.900 62.300 0.023 0.000 1.036 174 V CB -0.559 31.451 31.823 0.312 0.000 0.664 174 V HN 0.398 nan 8.190 nan 0.000 0.453 175 L N -0.657 120.677 121.223 0.184 0.000 2.131 175 L HA -0.166 4.172 4.340 -0.004 0.000 0.210 175 L C 2.331 179.309 176.870 0.180 0.000 1.092 175 L CA 1.328 56.276 54.840 0.179 0.000 0.759 175 L CB -0.475 41.647 42.059 0.105 0.000 0.903 175 L HN 0.314 nan 8.230 nan 0.000 0.435 176 L N -1.095 120.195 121.223 0.111 0.000 2.275 176 L HA -0.127 4.211 4.340 -0.004 0.000 0.215 176 L C 2.169 179.108 176.870 0.115 0.000 1.119 176 L CA 0.714 55.631 54.840 0.128 0.000 0.790 176 L CB -0.181 41.928 42.059 0.083 0.000 0.919 176 L HN 0.155 nan 8.230 nan 0.000 0.443 177 S N -1.659 114.061 115.700 0.033 0.000 2.575 177 S HA -0.017 4.451 4.470 -0.004 0.000 0.215 177 S C 0.919 175.543 174.600 0.040 0.000 0.966 177 S CA -0.001 58.207 58.200 0.013 0.000 0.911 177 S CB -0.129 63.029 63.200 -0.071 0.000 0.780 177 S HN 0.332 nan 8.310 nan 0.000 0.514 178 T N 3.225 117.826 114.554 0.079 0.000 2.946 178 T HA 0.073 4.420 4.350 -0.004 0.000 0.311 178 T C -1.661 173.061 174.700 0.038 0.000 1.063 178 T CA -1.329 60.811 62.100 0.066 0.000 1.139 178 T CB 0.661 69.600 68.868 0.119 0.000 0.994 178 T HN 0.006 nan 8.240 nan 0.000 0.547 179 P HA -0.116 nan 4.420 nan 0.000 0.216 179 P C 1.281 178.569 177.300 -0.019 0.000 1.157 179 P CA 1.533 64.629 63.100 -0.007 0.000 0.880 179 P CB -0.062 31.627 31.700 -0.018 0.000 0.791 180 A N -1.341 121.459 122.820 -0.034 0.000 2.131 180 A HA -0.135 4.183 4.320 -0.004 0.000 0.220 180 A C 1.909 179.453 177.584 -0.066 0.000 1.158 180 A CA 1.375 53.375 52.037 -0.062 0.000 0.665 180 A CB -1.370 17.569 19.000 -0.101 0.000 0.795 180 A HN 0.200 nan 8.150 nan 0.000 0.460 181 L N -1.050 120.159 121.223 -0.024 0.000 2.766 181 L HA 0.169 4.507 4.340 -0.004 0.000 0.242 181 L C 0.743 177.597 176.870 -0.027 0.000 1.136 181 L CA -0.323 54.502 54.840 -0.025 0.000 0.933 181 L CB 0.061 42.197 42.059 0.129 0.000 1.241 181 L HN 0.405 nan 8.230 nan 0.000 0.522 182 E N 1.435 121.627 120.200 -0.012 0.000 2.608 182 E HA -0.023 4.325 4.350 -0.004 0.000 0.259 182 E C 1.143 177.723 176.600 -0.034 0.000 0.951 182 E CA 0.789 57.186 56.400 -0.005 0.000 0.945 182 E CB 0.472 30.167 29.700 -0.008 0.000 0.916 182 E HN 0.312 nan 8.360 nan 0.000 0.477 183 A N 2.589 125.400 122.820 -0.014 0.000 3.132 183 A HA -0.246 4.072 4.320 -0.004 0.000 0.266 183 A C 1.113 178.650 177.584 -0.079 0.000 1.216 183 A CA 1.244 53.264 52.037 -0.028 0.000 0.985 183 A CB -2.031 16.950 19.000 -0.030 0.000 1.102 183 A HN 0.454 nan 8.150 nan 0.000 0.833 184 V N -1.685 118.132 119.914 -0.162 0.000 2.331 184 V HA 0.107 4.225 4.120 -0.004 0.000 0.242 184 V C 1.271 177.136 176.094 -0.381 0.000 1.034 184 V CA 1.759 63.842 62.300 -0.362 0.000 1.027 184 V CB -0.431 30.996 31.823 -0.660 0.000 0.667 184 V HN 0.511 nan 8.190 nan 0.000 0.457 185 F N 1.214 121.184 119.950 0.034 0.000 2.385 185 F HA 0.447 4.972 4.527 -0.003 0.000 0.336 185 F C 1.112 176.943 175.800 0.052 0.000 1.100 185 F CA -0.878 57.151 58.000 0.048 0.000 1.116 185 F CB 0.479 39.514 39.000 0.058 0.000 1.166 185 F HN 0.035 nan 8.300 nan 0.000 0.511 186 T N -1.973 112.740 114.554 0.265 0.000 2.766 186 T HA 0.087 4.435 4.350 -0.004 0.000 0.295 186 T C 0.809 175.628 174.700 0.199 0.000 1.024 186 T CA -0.701 61.506 62.100 0.179 0.000 1.018 186 T CB 0.710 69.672 68.868 0.156 0.000 1.002 186 T HN 0.513 nan 8.240 nan 0.000 0.532 187 D N -0.135 120.374 120.400 0.180 0.000 2.178 187 D HA -0.057 4.581 4.640 -0.004 0.000 0.202 187 D C 1.888 178.415 176.300 0.378 0.000 0.974 187 D CA 0.621 54.768 54.000 0.244 0.000 0.841 187 D CB -0.230 40.656 40.800 0.144 0.000 0.953 187 D HN 0.365 nan 8.370 nan 0.000 0.478 188 L N 1.280 122.726 121.223 0.372 0.000 2.093 188 L HA -0.103 4.234 4.340 -0.004 0.000 0.208 188 L C 1.932 178.841 176.870 0.065 0.000 1.085 188 L CA 1.637 56.592 54.840 0.192 0.000 0.755 188 L CB -0.300 41.856 42.059 0.161 0.000 0.904 188 L HN -0.082 nan 8.230 nan 0.000 0.435 189 E N -0.663 119.607 120.200 0.117 0.000 2.150 189 E HA -0.184 4.164 4.350 -0.004 0.000 0.193 189 E C 2.265 178.859 176.600 -0.010 0.000 0.985 189 E CA 1.268 57.710 56.400 0.069 0.000 0.814 189 E CB -0.099 29.698 29.700 0.161 0.000 0.752 189 E HN 0.534 nan 8.360 nan 0.000 0.466 190 I N 0.661 121.261 120.570 0.050 0.000 2.202 190 I HA -0.237 3.931 4.170 -0.004 0.000 0.242 190 I C 2.408 178.532 176.117 0.012 0.000 1.091 190 I CA 0.497 61.812 61.300 0.026 0.000 1.368 190 I CB -0.117 37.939 38.000 0.093 0.000 1.058 190 I HN 0.154 nan 8.210 nan 0.000 0.410 191 L N 1.316 122.539 121.223 0.000 0.000 2.012 191 L HA -0.185 4.153 4.340 -0.004 0.000 0.210 191 L C 2.577 179.474 176.870 0.045 0.000 1.073 191 L CA 2.201 57.009 54.840 -0.053 0.000 0.748 191 L CB -0.829 41.063 42.059 -0.278 0.000 0.891 191 L HN 0.196 nan 8.230 nan 0.000 0.431 192 A N -0.286 122.535 122.820 0.002 0.000 1.865 192 A HA -0.191 4.127 4.320 -0.004 0.000 0.217 192 A C 2.482 180.128 177.584 0.104 0.000 1.191 192 A CA 2.355 54.429 52.037 0.062 0.000 0.623 192 A CB -1.416 17.599 19.000 0.025 0.000 0.826 192 A HN 0.618 nan 8.150 nan 0.000 0.444 193 A N -0.404 122.429 122.820 0.022 0.000 1.940 193 A HA -0.099 4.219 4.320 -0.004 0.000 0.219 193 A C 2.152 179.765 177.584 0.048 0.000 1.176 193 A CA 1.650 53.682 52.037 -0.008 0.000 0.631 193 A CB -0.599 18.340 19.000 -0.102 0.000 0.814 193 A HN 0.530 nan 8.150 nan 0.000 0.446 194 I N -2.309 118.322 120.570 0.101 0.000 2.286 194 I HA -0.160 4.008 4.170 -0.004 0.000 0.245 194 I C 2.334 178.597 176.117 0.243 0.000 1.104 194 I CA 1.291 62.687 61.300 0.161 0.000 1.397 194 I CB -0.315 37.794 38.000 0.181 0.000 1.072 194 I HN 0.422 nan 8.210 nan 0.000 0.417 195 F N 1.946 121.994 119.950 0.163 0.000 2.146 195 F HA -0.182 4.342 4.527 -0.005 0.000 0.298 195 F C 2.493 178.362 175.800 0.114 0.000 1.096 195 F CA 1.344 59.461 58.000 0.196 0.000 1.275 195 F CB -0.374 38.777 39.000 0.252 0.000 1.008 195 F HN -0.010 nan 8.300 nan 0.000 0.480 196 A N -0.487 122.413 122.820 0.133 0.000 1.908 196 A HA -0.195 4.123 4.320 -0.004 0.000 0.218 196 A C 2.368 179.936 177.584 -0.027 0.000 1.181 196 A CA 2.164 54.207 52.037 0.010 0.000 0.627 196 A CB -1.300 17.741 19.000 0.068 0.000 0.818 196 A HN 0.441 nan 8.150 nan 0.000 0.445 197 S N -0.124 115.567 115.700 -0.015 0.000 2.368 197 S HA -0.059 4.409 4.470 -0.004 0.000 0.225 197 S C 2.312 176.935 174.600 0.037 0.000 1.030 197 S CA 1.228 59.401 58.200 -0.045 0.000 0.999 197 S CB -0.515 62.645 63.200 -0.065 0.000 0.844 197 S HN 0.823 nan 8.310 nan 0.000 0.459 198 A N 1.746 124.552 122.820 -0.024 0.000 1.933 198 A HA -0.043 4.275 4.320 -0.004 0.000 0.218 198 A C 2.067 179.635 177.584 -0.026 0.000 1.175 198 A CA 1.551 53.561 52.037 -0.046 0.000 0.628 198 A CB -0.705 18.263 19.000 -0.053 0.000 0.814 198 A HN 0.697 nan 8.150 nan 0.000 0.444 199 I N -3.332 117.136 120.570 -0.170 0.000 3.956 199 I HA 0.076 4.244 4.170 -0.004 0.000 0.333 199 I C 1.900 177.947 176.117 -0.115 0.000 1.302 199 I CA 0.681 61.872 61.300 -0.181 0.000 1.122 199 I CB -0.522 37.206 38.000 -0.453 0.000 1.013 199 I HN 0.483 nan 8.210 nan 0.000 0.405 200 H N 1.005 120.011 119.070 -0.106 0.000 2.492 200 H HA -0.156 4.398 4.556 -0.004 0.000 0.296 200 H C 0.139 175.316 175.328 -0.252 0.000 1.095 200 H CA 1.711 57.709 56.048 -0.083 0.000 1.281 200 H CB -0.195 29.553 29.762 -0.023 0.000 1.374 200 H HN 0.422 nan 8.280 nan 0.000 0.545 201 D N 0.905 120.768 120.400 -0.895 0.000 2.563 201 D HA 0.110 4.748 4.640 -0.004 0.000 0.237 201 D C -0.067 175.654 176.300 -0.966 0.000 1.282 201 D CA -0.284 52.999 54.000 -1.195 0.000 0.816 201 D CB 0.853 41.377 40.800 -0.459 0.000 1.066 201 D HN 0.128 nan 8.370 nan 0.000 0.501 202 V N 1.573 120.930 119.914 -0.928 0.000 2.694 202 V HA -0.037 4.081 4.120 -0.004 0.000 0.306 202 V C 0.696 176.532 176.094 -0.431 0.000 1.054 202 V CA 0.906 62.495 62.300 -1.186 0.000 1.161 202 V CB 0.668 32.046 31.823 -0.741 0.000 0.916 202 V HN 0.365 nan 8.190 nan 0.000 0.490 203 D N 3.073 123.235 120.400 -0.396 0.000 2.981 203 D HA -0.217 4.421 4.640 -0.004 0.000 0.223 203 D C 0.115 176.333 176.300 -0.137 0.000 1.151 203 D CA 1.281 55.242 54.000 -0.064 0.000 0.827 203 D CB -1.546 39.331 40.800 0.129 0.000 1.101 203 D HN 0.910 nan 8.370 nan 0.000 0.426 204 H N 0.128 119.041 119.070 -0.262 0.000 2.929 204 H HA 0.159 4.714 4.556 -0.002 0.000 0.317 204 H C -1.498 173.581 175.328 -0.415 0.000 1.031 204 H CA -0.385 55.593 56.048 -0.117 0.000 1.466 204 H CB 1.318 31.043 29.762 -0.061 0.000 1.482 204 H HN 0.123 nan 8.280 nan 0.000 0.561 205 P HA 0.068 nan 4.420 nan 0.000 0.245 205 P C 0.601 177.993 177.300 0.153 0.000 1.206 205 P CA 1.186 64.284 63.100 -0.002 0.000 0.781 205 P CB 0.552 32.260 31.700 0.014 0.000 0.994 206 G N -0.205 108.832 108.800 0.395 0.000 2.132 206 G HA2 -0.150 3.807 3.960 -0.004 0.000 0.234 206 G HA3 -0.150 3.807 3.960 -0.004 0.000 0.234 206 G C 0.005 174.997 174.900 0.154 0.000 0.989 206 G CA 0.066 45.333 45.100 0.279 0.000 0.676 206 G HN 0.567 nan 8.290 nan 0.000 0.522 207 V N -2.186 117.786 119.914 0.097 0.000 3.007 207 V HA 0.941 5.059 4.120 -0.004 0.000 0.311 207 V C 0.552 176.645 176.094 -0.001 0.000 1.120 207 V CA -0.200 62.044 62.300 -0.092 0.000 0.980 207 V CB 1.464 33.007 31.823 -0.466 0.000 1.033 207 V HN 1.474 nan 8.190 nan 0.000 0.429 208 S N 1.828 117.533 115.700 0.008 0.000 2.600 208 S HA 0.225 4.693 4.470 -0.004 0.000 0.265 208 S C 0.814 175.442 174.600 0.048 0.000 1.325 208 S CA 0.065 58.284 58.200 0.032 0.000 1.002 208 S CB 0.425 63.630 63.200 0.009 0.000 0.921 208 S HN 0.824 nan 8.310 nan 0.000 0.554 209 N N 0.871 119.579 118.700 0.014 0.000 2.104 209 N HA -0.153 4.585 4.740 -0.004 0.000 0.190 209 N C 1.746 177.280 175.510 0.040 0.000 1.024 209 N CA 1.559 54.614 53.050 0.007 0.000 0.853 209 N CB -0.774 37.711 38.487 -0.003 0.000 1.008 209 N HN 0.758 nan 8.380 nan 0.000 0.424 210 Q N 0.240 120.068 119.800 0.046 0.000 2.096 210 Q HA -0.069 4.269 4.340 -0.004 0.000 0.204 210 Q C 1.837 177.877 176.000 0.067 0.000 0.982 210 Q CA 1.194 57.022 55.803 0.041 0.000 0.850 210 Q CB -0.603 28.153 28.738 0.030 0.000 0.901 210 Q HN 0.413 nan 8.270 nan 0.000 0.422 211 F N -0.312 119.616 119.950 -0.037 0.000 2.134 211 F HA -0.121 4.403 4.527 -0.004 0.000 0.299 211 F C 1.505 177.289 175.800 -0.027 0.000 1.097 211 F CA 1.216 59.199 58.000 -0.028 0.000 1.264 211 F CB -0.078 38.908 39.000 -0.023 0.000 1.001 211 F HN 0.091 nan 8.300 nan 0.000 0.479 212 L N -0.229 121.103 121.223 0.182 0.000 2.093 212 L HA -0.201 4.137 4.340 -0.004 0.000 0.208 212 L C 2.399 179.246 176.870 -0.037 0.000 1.085 212 L CA 1.166 56.046 54.840 0.068 0.000 0.755 212 L CB -0.621 41.475 42.059 0.060 0.000 0.904 212 L HN 0.194 nan 8.230 nan 0.000 0.435 213 I N -0.190 120.362 120.570 -0.030 0.000 2.233 213 I HA -0.235 3.933 4.170 -0.004 0.000 0.243 213 I C 2.128 178.195 176.117 -0.082 0.000 1.093 213 I CA 0.954 62.229 61.300 -0.042 0.000 1.380 213 I CB -0.360 37.629 38.000 -0.020 0.000 1.067 213 I HN 0.289 nan 8.210 nan 0.000 0.413 214 N N 0.492 119.122 118.700 -0.118 0.000 2.223 214 N HA -0.143 4.595 4.740 -0.004 0.000 0.185 214 N C 1.713 177.102 175.510 -0.202 0.000 1.016 214 N CA 1.934 54.892 53.050 -0.153 0.000 0.863 214 N CB -0.545 37.838 38.487 -0.174 0.000 0.983 214 N HN 0.455 nan 8.380 nan 0.000 0.429 215 T N -2.347 112.040 114.554 -0.278 0.000 3.144 215 T HA 0.111 4.459 4.350 -0.004 0.000 0.249 215 T C 0.179 174.794 174.700 -0.143 0.000 1.089 215 T CA -0.366 61.579 62.100 -0.257 0.000 0.989 215 T CB -0.124 68.520 68.868 -0.373 0.000 0.992 215 T HN -0.009 nan 8.240 nan 0.000 0.540 216 N N 2.020 120.654 118.700 -0.110 0.000 2.740 216 N HA -0.155 4.582 4.740 -0.004 0.000 0.248 216 N C 0.057 175.530 175.510 -0.061 0.000 1.062 216 N CA 1.007 54.014 53.050 -0.072 0.000 0.704 216 N CB -2.055 36.395 38.487 -0.061 0.000 0.968 216 N HN 0.923 nan 8.380 nan 0.000 0.547 217 S N -1.287 114.378 115.700 -0.060 0.000 2.573 217 S HA 0.080 4.548 4.470 -0.004 0.000 0.277 217 S C 1.382 175.955 174.600 -0.045 0.000 1.346 217 S CA -0.003 58.172 58.200 -0.042 0.000 1.034 217 S CB 1.880 65.066 63.200 -0.024 0.000 0.879 217 S HN 0.411 nan 8.310 nan 0.000 0.528 218 E N 0.451 120.624 120.200 -0.046 0.000 2.118 218 E HA -0.187 4.161 4.350 -0.004 0.000 0.195 218 E C 1.653 178.204 176.600 -0.082 0.000 0.992 218 E CA 0.920 57.285 56.400 -0.059 0.000 0.804 218 E CB -0.173 29.496 29.700 -0.051 0.000 0.741 218 E HN 0.655 nan 8.360 nan 0.000 0.458 219 L N 0.891 122.065 121.223 -0.081 0.000 2.017 219 L HA -0.102 4.236 4.340 -0.004 0.000 0.208 219 L C 2.378 179.241 176.870 -0.010 0.000 1.073 219 L CA 2.161 56.953 54.840 -0.081 0.000 0.745 219 L CB -0.875 41.105 42.059 -0.133 0.000 0.894 219 L HN 0.238 nan 8.230 nan 0.000 0.432 220 A N -1.137 121.677 122.820 -0.010 0.000 1.930 220 A HA -0.187 4.131 4.320 -0.004 0.000 0.217 220 A C 2.346 179.924 177.584 -0.009 0.000 1.175 220 A CA 1.750 53.796 52.037 0.014 0.000 0.627 220 A CB -0.834 18.162 19.000 -0.006 0.000 0.815 220 A HN 0.480 nan 8.150 nan 0.000 0.443 221 L N -1.541 119.654 121.223 -0.046 0.000 2.093 221 L HA -0.165 4.172 4.340 -0.004 0.000 0.208 221 L C 2.569 179.379 176.870 -0.099 0.000 1.085 221 L CA 2.038 56.843 54.840 -0.059 0.000 0.755 221 L CB -0.188 41.834 42.059 -0.062 0.000 0.904 221 L HN 0.479 nan 8.230 nan 0.000 0.435 222 M N -0.710 118.784 119.600 -0.176 0.000 2.117 222 M HA -0.227 4.250 4.480 -0.004 0.000 0.262 222 M C 1.156 177.195 176.300 -0.436 0.000 1.065 222 M CA 1.935 57.023 55.300 -0.354 0.000 1.114 222 M CB -0.402 31.873 32.600 -0.542 0.000 1.361 222 M HN 0.216 nan 8.290 nan 0.000 0.408 223 Y N 0.750 121.039 120.300 -0.018 0.000 2.571 223 Y HA 0.326 4.879 4.550 0.005 0.000 0.275 223 Y C 0.314 176.208 175.900 -0.009 0.000 1.179 223 Y CA -0.691 57.404 58.100 -0.009 0.000 1.242 223 Y CB -0.774 37.679 38.460 -0.012 0.000 1.126 223 Y HN 0.323 nan 8.280 nan 0.000 0.524 224 N N 1.355 120.096 118.700 0.069 0.000 2.725 224 N HA -0.241 4.496 4.740 -0.004 0.000 0.251 224 N C -0.614 174.928 175.510 0.053 0.000 1.031 224 N CA 1.357 54.434 53.050 0.046 0.000 0.720 224 N CB -1.085 37.428 38.487 0.043 0.000 0.930 224 N HN 0.479 nan 8.380 nan 0.000 0.543 225 D N -2.390 118.042 120.400 0.054 0.000 3.018 225 D HA -0.172 4.466 4.640 -0.004 0.000 0.224 225 D C -0.678 175.646 176.300 0.041 0.000 1.185 225 D CA 1.589 55.611 54.000 0.038 0.000 0.858 225 D CB -1.426 39.384 40.800 0.017 0.000 1.112 225 D HN 0.514 nan 8.370 nan 0.000 0.415 226 S N -0.426 115.311 115.700 0.062 0.000 2.498 226 S HA 0.432 4.899 4.470 -0.004 0.000 0.324 226 S C 0.458 175.069 174.600 0.018 0.000 1.071 226 S CA -0.500 57.725 58.200 0.043 0.000 1.113 226 S CB 2.017 65.247 63.200 0.050 0.000 0.976 226 S HN 0.149 nan 8.310 nan 0.000 0.462 227 S N 1.309 117.006 115.700 -0.005 0.000 3.549 227 S HA -0.150 4.318 4.470 -0.004 0.000 0.366 227 S C 1.442 175.973 174.600 -0.115 0.000 1.012 227 S CA 0.477 58.652 58.200 -0.041 0.000 1.141 227 S CB -1.723 61.454 63.200 -0.038 0.000 0.910 227 S HN 0.642 nan 8.310 nan 0.000 0.471 228 V N 0.644 120.515 119.914 -0.072 0.000 2.220 228 V HA -0.298 3.820 4.120 -0.004 0.000 0.250 228 V C 2.283 178.241 176.094 -0.226 0.000 1.056 228 V CA 2.622 64.873 62.300 -0.081 0.000 1.016 228 V CB -0.557 31.268 31.823 0.003 0.000 0.639 228 V HN 0.680 nan 8.190 nan 0.000 0.446 229 L N -0.624 120.458 121.223 -0.234 0.000 2.017 229 L HA -0.203 4.135 4.340 -0.004 0.000 0.208 229 L C 2.684 179.181 176.870 -0.622 0.000 1.073 229 L CA 1.647 56.223 54.840 -0.441 0.000 0.745 229 L CB -0.634 41.188 42.059 -0.396 0.000 0.894 229 L HN 0.344 nan 8.230 nan 0.000 0.432 230 E N 0.081 120.119 120.200 -0.270 0.000 2.058 230 E HA -0.199 4.149 4.350 -0.004 0.000 0.194 230 E C 1.986 178.475 176.600 -0.185 0.000 0.997 230 E CA 1.077 57.425 56.400 -0.087 0.000 0.801 230 E CB -0.288 29.419 29.700 0.013 0.000 0.746 230 E HN 0.355 nan 8.360 nan 0.000 0.450 231 N N -0.173 118.320 118.700 -0.346 0.000 2.166 231 N HA -0.180 4.558 4.740 -0.004 0.000 0.186 231 N C 1.811 177.050 175.510 -0.451 0.000 1.019 231 N CA 1.238 53.994 53.050 -0.490 0.000 0.856 231 N CB -0.256 37.607 38.487 -1.040 0.000 0.993 231 N HN 0.266 nan 8.380 nan 0.000 0.426 232 H N 0.912 119.622 119.070 -0.600 0.000 2.353 232 H HA -0.053 4.499 4.556 -0.006 0.000 0.300 232 H C 1.801 177.027 175.328 -0.171 0.000 1.090 232 H CA 1.737 57.615 56.048 -0.283 0.000 1.327 232 H CB -0.177 29.435 29.762 -0.249 0.000 1.383 232 H HN 0.287 nan 8.280 nan 0.000 0.508 233 H N -0.030 118.916 119.070 -0.206 0.000 2.352 233 H HA -0.118 4.437 4.556 -0.002 0.000 0.299 233 H C 2.623 177.808 175.328 -0.238 0.000 1.097 233 H CA 1.460 57.349 56.048 -0.264 0.000 1.311 233 H CB -0.527 29.134 29.762 -0.168 0.000 1.377 233 H HN 0.355 nan 8.280 nan 0.000 0.504 234 L N 0.100 121.300 121.223 -0.038 0.000 1.994 234 L HA -0.155 4.183 4.340 -0.004 0.000 0.208 234 L C 2.912 179.817 176.870 0.059 0.000 1.071 234 L CA 1.091 55.906 54.840 -0.043 0.000 0.745 234 L CB -0.562 41.566 42.059 0.115 0.000 0.892 234 L HN 0.224 nan 8.230 nan 0.000 0.431 235 A N -0.429 122.458 122.820 0.113 0.000 1.892 235 A HA -0.190 4.128 4.320 -0.004 0.000 0.218 235 A C 2.307 179.948 177.584 0.096 0.000 1.188 235 A CA 2.183 54.335 52.037 0.191 0.000 0.631 235 A CB -0.952 18.178 19.000 0.217 0.000 0.822 235 A HN 0.222 nan 8.150 nan 0.000 0.447 236 V N -0.199 119.656 119.914 -0.099 0.000 2.307 236 V HA -0.141 3.976 4.120 -0.004 0.000 0.245 236 V C 2.853 178.896 176.094 -0.084 0.000 1.045 236 V CA 1.876 64.092 62.300 -0.140 0.000 1.024 236 V CB -1.554 30.085 31.823 -0.306 0.000 0.651 236 V HN 0.620 nan 8.190 nan 0.000 0.449 237 G N -0.482 108.239 108.800 -0.132 0.000 2.469 237 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.219 237 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.219 237 G C 1.442 176.409 174.900 0.111 0.000 1.150 237 G CA 1.049 46.080 45.100 -0.115 0.000 0.763 237 G HN 0.440 nan 8.290 nan 0.000 0.561 238 F N 0.899 120.982 119.950 0.222 0.000 2.128 238 F HA 0.167 4.692 4.527 -0.004 0.000 0.295 238 F C 2.675 178.581 175.800 0.178 0.000 1.100 238 F CA 1.097 59.246 58.000 0.249 0.000 1.260 238 F CB -0.351 38.756 39.000 0.178 0.000 1.009 238 F HN 0.033 nan 8.300 nan 0.000 0.476 239 K N 0.264 120.843 120.400 0.298 0.000 2.103 239 K HA -0.150 4.168 4.320 -0.004 0.000 0.207 239 K C 1.967 178.649 176.600 0.136 0.000 1.048 239 K CA 1.125 57.517 56.287 0.176 0.000 0.930 239 K CB -0.479 32.085 32.500 0.107 0.000 0.716 239 K HN 0.281 nan 8.250 nan 0.000 0.444 240 L N 0.915 122.212 121.223 0.123 0.000 2.353 240 L HA -0.146 4.192 4.340 -0.004 0.000 0.220 240 L C 1.941 178.976 176.870 0.275 0.000 1.133 240 L CA 0.575 55.467 54.840 0.088 0.000 0.798 240 L CB -0.338 41.676 42.059 -0.075 0.000 0.922 240 L HN 0.204 nan 8.230 nan 0.000 0.445 241 L N -0.719 120.706 121.223 0.337 0.000 2.275 241 L HA -0.181 4.156 4.340 -0.004 0.000 0.215 241 L C 2.282 179.236 176.870 0.139 0.000 1.119 241 L CA 0.934 55.904 54.840 0.217 0.000 0.790 241 L CB -0.331 41.811 42.059 0.138 0.000 0.919 241 L HN 0.378 nan 8.230 nan 0.000 0.443 242 Q N -0.350 119.528 119.800 0.130 0.000 2.425 242 Q HA 0.041 4.378 4.340 -0.004 0.000 0.204 242 Q C 0.238 176.281 176.000 0.071 0.000 0.933 242 Q CA 0.108 55.964 55.803 0.087 0.000 0.939 242 Q CB 0.229 29.015 28.738 0.080 0.000 1.044 242 Q HN 0.555 nan 8.270 nan 0.000 0.513 243 E N 1.537 121.783 120.200 0.077 0.000 2.391 243 E HA 0.011 4.359 4.350 -0.004 0.000 0.255 243 E C -0.200 176.433 176.600 0.055 0.000 1.187 243 E CA -0.317 56.118 56.400 0.058 0.000 0.941 243 E CB 0.473 30.203 29.700 0.050 0.000 1.010 243 E HN -0.044 nan 8.360 nan 0.000 0.458 244 E N 1.674 121.899 120.200 0.043 0.000 2.585 244 E HA -0.180 4.167 4.350 -0.004 0.000 0.252 244 E C -0.122 176.499 176.600 0.035 0.000 0.981 244 E CA 0.702 57.123 56.400 0.034 0.000 0.943 244 E CB -0.462 29.255 29.700 0.027 0.000 0.923 244 E HN 0.616 nan 8.360 nan 0.000 0.486 245 N N 3.121 121.840 118.700 0.031 0.000 2.727 245 N HA -0.276 4.462 4.740 -0.004 0.000 0.249 245 N C -0.498 175.035 175.510 0.038 0.000 1.048 245 N CA 0.480 53.545 53.050 0.026 0.000 0.714 245 N CB -1.080 37.417 38.487 0.017 0.000 0.959 245 N HN 0.505 nan 8.380 nan 0.000 0.544 246 C N -0.676 118.659 119.300 0.059 0.000 3.392 246 C HA 0.136 4.593 4.460 -0.004 0.000 0.301 246 C C 0.748 175.754 174.990 0.026 0.000 1.354 246 C CA -0.319 58.770 59.018 0.118 0.000 1.732 246 C CB -0.377 27.492 27.740 0.214 0.000 2.269 246 C HN 0.479 nan 8.230 nan 0.000 0.673 247 D N 2.250 122.635 120.400 -0.025 0.000 2.545 247 D HA 0.089 4.727 4.640 -0.004 0.000 0.227 247 D C 1.376 177.554 176.300 -0.204 0.000 1.150 247 D CA -0.139 53.800 54.000 -0.101 0.000 1.046 247 D CB -0.274 40.517 40.800 -0.015 0.000 1.098 247 D HN 0.618 nan 8.370 nan 0.000 0.502 248 I N -1.568 118.725 120.570 -0.461 0.000 3.010 248 I HA -0.068 4.100 4.170 -0.004 0.000 0.271 248 I C 0.292 176.119 176.117 -0.483 0.000 1.293 248 I CA 0.702 61.695 61.300 -0.511 0.000 1.452 248 I CB -0.387 37.179 38.000 -0.722 0.000 1.082 248 I HN 0.016 nan 8.210 nan 0.000 0.484 249 F N 1.811 121.678 119.950 -0.140 0.000 2.668 249 F HA 0.197 4.721 4.527 -0.005 0.000 0.301 249 F C 2.180 177.946 175.800 -0.057 0.000 1.106 249 F CA -0.726 57.200 58.000 -0.124 0.000 1.289 249 F CB -0.556 38.324 39.000 -0.201 0.000 1.006 249 F HN 0.198 nan 8.300 nan 0.000 0.535 250 Q N -0.313 119.536 119.800 0.081 0.000 2.368 250 Q HA -0.162 4.176 4.340 -0.004 0.000 0.210 250 Q C 0.589 176.633 176.000 0.074 0.000 0.982 250 Q CA 1.558 57.400 55.803 0.065 0.000 0.884 250 Q CB -0.303 28.454 28.738 0.032 0.000 0.933 250 Q HN 0.238 nan 8.270 nan 0.000 0.460 251 N N -0.123 118.637 118.700 0.101 0.000 2.205 251 N HA 0.169 4.907 4.740 -0.004 0.000 0.201 251 N C -0.634 174.948 175.510 0.119 0.000 1.128 251 N CA -0.044 53.066 53.050 0.099 0.000 0.867 251 N CB 0.479 39.028 38.487 0.102 0.000 0.996 251 N HN 0.129 nan 8.380 nan 0.000 0.503 252 L N 1.172 122.474 121.223 0.133 0.000 2.436 252 L HA 0.166 4.504 4.340 -0.004 0.000 0.265 252 L C 1.344 178.250 176.870 0.060 0.000 1.168 252 L CA -0.028 54.882 54.840 0.118 0.000 0.815 252 L CB 0.653 42.750 42.059 0.063 0.000 1.109 252 L HN 0.084 nan 8.230 nan 0.000 0.462 253 T N -1.326 113.257 114.554 0.049 0.000 2.828 253 T HA 0.164 4.511 4.350 -0.004 0.000 0.290 253 T C 1.108 175.804 174.700 -0.006 0.000 1.019 253 T CA -0.505 61.608 62.100 0.022 0.000 1.031 253 T CB 0.598 69.479 68.868 0.022 0.000 1.001 253 T HN 0.630 nan 8.240 nan 0.000 0.531 254 K N 0.614 121.006 120.400 -0.013 0.000 2.074 254 K HA -0.201 4.117 4.320 -0.004 0.000 0.209 254 K C 2.273 178.846 176.600 -0.044 0.000 1.048 254 K CA 1.662 57.930 56.287 -0.031 0.000 0.926 254 K CB -0.211 32.273 32.500 -0.025 0.000 0.713 254 K HN 0.719 nan 8.250 nan 0.000 0.444 255 K N 0.506 120.887 120.400 -0.032 0.000 2.057 255 K HA -0.200 4.118 4.320 -0.004 0.000 0.207 255 K C 2.134 178.706 176.600 -0.046 0.000 1.049 255 K CA 1.721 57.986 56.287 -0.037 0.000 0.931 255 K CB 0.039 32.527 32.500 -0.020 0.000 0.714 255 K HN 0.272 nan 8.250 nan 0.000 0.440 256 Q N -0.146 119.635 119.800 -0.033 0.000 2.079 256 Q HA -0.114 4.224 4.340 -0.004 0.000 0.200 256 Q C 2.240 178.159 176.000 -0.134 0.000 0.974 256 Q CA 1.347 57.122 55.803 -0.046 0.000 0.840 256 Q CB 0.003 28.749 28.738 0.012 0.000 0.898 256 Q HN 0.267 nan 8.270 nan 0.000 0.430 257 R N 0.577 120.992 120.500 -0.142 0.000 2.073 257 R HA -0.168 4.170 4.340 -0.004 0.000 0.234 257 R C 2.319 178.504 176.300 -0.192 0.000 1.134 257 R CA 1.589 57.563 56.100 -0.210 0.000 0.952 257 R CB -0.214 29.997 30.300 -0.148 0.000 0.850 257 R HN 0.372 nan 8.270 nan 0.000 0.433 258 Q N -0.174 119.544 119.800 -0.137 0.000 2.096 258 Q HA -0.169 4.168 4.340 -0.004 0.000 0.204 258 Q C 2.247 178.171 176.000 -0.128 0.000 0.982 258 Q CA 1.838 57.565 55.803 -0.127 0.000 0.850 258 Q CB -0.193 28.485 28.738 -0.099 0.000 0.901 258 Q HN 0.206 nan 8.270 nan 0.000 0.422 259 S N 0.459 116.088 115.700 -0.119 0.000 2.371 259 S HA -0.115 4.353 4.470 -0.004 0.000 0.224 259 S C 1.857 176.402 174.600 -0.091 0.000 1.029 259 S CA 0.661 58.796 58.200 -0.108 0.000 0.978 259 S CB -0.152 63.000 63.200 -0.080 0.000 0.833 259 S HN 0.312 nan 8.310 nan 0.000 0.466 260 L N 2.418 123.552 121.223 -0.148 0.000 2.012 260 L HA 0.010 4.348 4.340 -0.004 0.000 0.210 260 L C 2.486 179.303 176.870 -0.087 0.000 1.073 260 L CA 2.227 56.956 54.840 -0.186 0.000 0.748 260 L CB -0.919 40.877 42.059 -0.439 0.000 0.891 260 L HN 0.340 nan 8.230 nan 0.000 0.431 261 R N -0.256 120.171 120.500 -0.122 0.000 2.083 261 R HA -0.258 4.080 4.340 -0.004 0.000 0.237 261 R C 2.498 178.831 176.300 0.054 0.000 1.137 261 R CA 2.179 58.248 56.100 -0.051 0.000 0.951 261 R CB -0.359 29.779 30.300 -0.270 0.000 0.851 261 R HN 0.439 nan 8.270 nan 0.000 0.434 262 K N 0.103 120.501 120.400 -0.004 0.000 2.063 262 K HA -0.163 4.155 4.320 -0.004 0.000 0.208 262 K C 2.175 178.859 176.600 0.140 0.000 1.048 262 K CA 1.974 58.286 56.287 0.042 0.000 0.928 262 K CB -0.066 32.413 32.500 -0.035 0.000 0.713 262 K HN 0.232 nan 8.250 nan 0.000 0.442 263 M N 0.237 119.926 119.600 0.148 0.000 2.086 263 M HA -0.167 4.311 4.480 -0.004 0.000 0.261 263 M C 2.185 178.586 176.300 0.169 0.000 1.067 263 M CA 1.321 56.740 55.300 0.199 0.000 1.116 263 M CB -0.186 32.515 32.600 0.167 0.000 1.348 263 M HN 0.002 nan 8.290 nan 0.000 0.407 264 V N 0.896 120.930 119.914 0.200 0.000 2.287 264 V HA -0.276 3.842 4.120 -0.004 0.000 0.248 264 V C 2.239 178.470 176.094 0.229 0.000 1.053 264 V CA 1.815 64.261 62.300 0.243 0.000 1.027 264 V CB -0.588 31.471 31.823 0.394 0.000 0.646 264 V HN 0.418 nan 8.190 nan 0.000 0.447 265 I N 0.076 120.818 120.570 0.287 0.000 2.127 265 I HA -0.273 3.895 4.170 -0.004 0.000 0.241 265 I C 2.353 178.559 176.117 0.149 0.000 1.075 265 I CA 1.843 63.284 61.300 0.235 0.000 1.334 265 I CB -0.570 37.556 38.000 0.210 0.000 1.040 265 I HN 0.314 nan 8.210 nan 0.000 0.405 266 D N 0.852 121.337 120.400 0.142 0.000 2.123 266 D HA -0.162 4.475 4.640 -0.004 0.000 0.196 266 D C 2.202 178.544 176.300 0.070 0.000 0.992 266 D CA 1.441 55.506 54.000 0.107 0.000 0.833 266 D CB -0.188 40.693 40.800 0.136 0.000 0.954 266 D HN 0.364 nan 8.370 nan 0.000 0.455 267 I N 0.072 120.686 120.570 0.074 0.000 2.233 267 I HA -0.195 3.973 4.170 -0.004 0.000 0.243 267 I C 2.403 178.550 176.117 0.050 0.000 1.093 267 I CA 0.505 61.830 61.300 0.041 0.000 1.380 267 I CB -0.112 37.908 38.000 0.033 0.000 1.067 267 I HN -0.122 nan 8.210 nan 0.000 0.413 268 V N 1.092 121.052 119.914 0.077 0.000 2.358 268 V HA -0.247 3.871 4.120 -0.004 0.000 0.246 268 V C 2.359 178.511 176.094 0.096 0.000 1.047 268 V CA 1.543 63.901 62.300 0.098 0.000 1.035 268 V CB -0.518 31.364 31.823 0.097 0.000 0.658 268 V HN 0.376 nan 8.190 nan 0.000 0.452 269 L N 0.246 121.513 121.223 0.075 0.000 2.265 269 L HA -0.124 4.213 4.340 -0.004 0.000 0.215 269 L C 2.519 179.412 176.870 0.038 0.000 1.117 269 L CA 1.274 56.146 54.840 0.053 0.000 0.782 269 L CB -0.666 41.420 42.059 0.045 0.000 0.914 269 L HN 0.385 nan 8.230 nan 0.000 0.441 270 A N -0.245 122.590 122.820 0.025 0.000 2.168 270 A HA -0.107 4.211 4.320 -0.004 0.000 0.215 270 A C 2.214 179.779 177.584 -0.033 0.000 1.152 270 A CA 1.429 53.452 52.037 -0.025 0.000 0.716 270 A CB -0.639 18.335 19.000 -0.044 0.000 0.794 270 A HN 0.498 nan 8.150 nan 0.000 0.465 271 T N -2.468 112.125 114.554 0.065 0.000 3.113 271 T HA 0.002 4.350 4.350 -0.004 0.000 0.256 271 T C 0.506 175.312 174.700 0.177 0.000 1.131 271 T CA 0.343 62.539 62.100 0.159 0.000 1.074 271 T CB -0.349 68.660 68.868 0.235 0.000 0.944 271 T HN 0.319 nan 8.240 nan 0.000 0.516 272 D N 1.310 121.775 120.400 0.109 0.000 2.371 272 D HA 0.053 4.690 4.640 -0.004 0.000 0.256 272 D C 1.159 177.522 176.300 0.106 0.000 1.193 272 D CA -0.348 53.715 54.000 0.104 0.000 0.881 272 D CB 0.882 41.718 40.800 0.060 0.000 1.143 272 D HN -0.035 nan 8.370 nan 0.000 0.473 273 M N 2.596 122.283 119.600 0.145 0.000 2.446 273 M HA -0.147 4.331 4.480 -0.004 0.000 0.263 273 M C 1.914 178.300 176.300 0.144 0.000 1.066 273 M CA 0.708 56.111 55.300 0.171 0.000 1.087 273 M CB -1.189 31.506 32.600 0.159 0.000 1.406 273 M HN 0.480 nan 8.290 nan 0.000 0.459 274 S N -0.663 115.095 115.700 0.096 0.000 2.555 274 S HA -0.043 4.424 4.470 -0.004 0.000 0.230 274 S C 1.462 176.101 174.600 0.065 0.000 0.978 274 S CA 0.567 58.814 58.200 0.078 0.000 0.934 274 S CB -0.146 63.086 63.200 0.053 0.000 0.766 274 S HN 0.510 nan 8.310 nan 0.000 0.533 275 K N -0.561 119.870 120.400 0.052 0.000 2.374 275 K HA 0.218 4.536 4.320 -0.004 0.000 0.202 275 K C 1.287 177.869 176.600 -0.031 0.000 1.040 275 K CA 0.094 56.382 56.287 0.002 0.000 1.085 275 K CB 0.050 32.532 32.500 -0.030 0.000 0.873 275 K HN 0.459 nan 8.250 nan 0.000 0.539 276 H N 1.648 120.685 119.070 -0.055 0.000 2.267 276 H HA -0.100 4.453 4.556 -0.004 0.000 0.297 276 H C 1.929 177.268 175.328 0.019 0.000 1.080 276 H CA 2.021 58.049 56.048 -0.034 0.000 1.278 276 H CB 0.191 30.038 29.762 0.140 0.000 1.365 276 H HN -0.070 nan 8.280 nan 0.000 0.489 277 M N 0.639 120.210 119.600 -0.047 0.000 2.073 277 M HA -0.219 4.259 4.480 -0.004 0.000 0.258 277 M C 2.022 178.255 176.300 -0.111 0.000 1.070 277 M CA 1.474 56.721 55.300 -0.087 0.000 1.103 277 M CB -1.151 31.479 32.600 0.049 0.000 1.321 277 M HN 0.448 nan 8.290 nan 0.000 0.405 278 N N 0.419 119.080 118.700 -0.066 0.000 2.120 278 N HA -0.088 4.650 4.740 -0.004 0.000 0.188 278 N C 1.989 177.448 175.510 -0.085 0.000 1.024 278 N CA 1.043 54.058 53.050 -0.057 0.000 0.852 278 N CB -0.354 38.114 38.487 -0.033 0.000 1.003 278 N HN 0.362 nan 8.380 nan 0.000 0.424 279 L N 0.476 121.623 121.223 -0.127 0.000 2.012 279 L HA -0.175 4.163 4.340 -0.004 0.000 0.210 279 L C 2.292 179.092 176.870 -0.117 0.000 1.073 279 L CA 0.811 55.572 54.840 -0.131 0.000 0.748 279 L CB -0.286 41.649 42.059 -0.205 0.000 0.891 279 L HN 0.137 nan 8.230 nan 0.000 0.431 280 L N -0.344 120.765 121.223 -0.191 0.000 2.083 280 L HA -0.137 4.201 4.340 -0.004 0.000 0.209 280 L C 2.524 179.347 176.870 -0.079 0.000 1.083 280 L CA 1.926 56.677 54.840 -0.147 0.000 0.752 280 L CB -0.694 41.211 42.059 -0.256 0.000 0.899 280 L HN 0.171 nan 8.230 nan 0.000 0.433 281 A N -0.728 122.046 122.820 -0.077 0.000 1.845 281 A HA -0.218 4.100 4.320 -0.004 0.000 0.215 281 A C 2.042 179.606 177.584 -0.034 0.000 1.195 281 A CA 1.873 53.885 52.037 -0.042 0.000 0.616 281 A CB -0.910 18.070 19.000 -0.034 0.000 0.832 281 A HN 0.519 nan 8.150 nan 0.000 0.443 282 D N -0.452 119.926 120.400 -0.036 0.000 2.182 282 D HA -0.144 4.494 4.640 -0.004 0.000 0.201 282 D C 1.841 178.127 176.300 -0.024 0.000 0.986 282 D CA 1.418 55.401 54.000 -0.028 0.000 0.847 282 D CB -0.277 40.506 40.800 -0.029 0.000 0.942 282 D HN 0.342 nan 8.370 nan 0.000 0.467 283 L N 1.518 122.727 121.223 -0.022 0.000 2.017 283 L HA -0.149 4.189 4.340 -0.004 0.000 0.208 283 L C 2.040 178.898 176.870 -0.021 0.000 1.073 283 L CA 1.760 56.595 54.840 -0.008 0.000 0.745 283 L CB -0.302 41.768 42.059 0.018 0.000 0.894 283 L HN -0.181 nan 8.230 nan 0.000 0.432 284 K N -1.262 119.125 120.400 -0.021 0.000 2.097 284 K HA -0.144 4.173 4.320 -0.004 0.000 0.206 284 K C 1.891 178.475 176.600 -0.026 0.000 1.049 284 K CA 1.858 58.133 56.287 -0.021 0.000 0.933 284 K CB -0.436 32.055 32.500 -0.015 0.000 0.717 284 K HN 0.401 nan 8.250 nan 0.000 0.442 285 T N 1.682 116.222 114.554 -0.024 0.000 2.720 285 T HA -0.181 4.167 4.350 -0.004 0.000 0.268 285 T C 1.728 176.409 174.700 -0.031 0.000 1.037 285 T CA 1.404 63.490 62.100 -0.024 0.000 1.144 285 T CB -0.104 68.751 68.868 -0.021 0.000 0.864 285 T HN 0.266 nan 8.240 nan 0.000 0.444 286 M N 0.833 120.412 119.600 -0.034 0.000 2.229 286 M HA -0.066 4.412 4.480 -0.004 0.000 0.264 286 M C 2.001 178.267 176.300 -0.057 0.000 1.063 286 M CA 1.264 56.538 55.300 -0.043 0.000 1.114 286 M CB -0.148 32.426 32.600 -0.043 0.000 1.387 286 M HN 0.070 nan 8.290 nan 0.000 0.420 287 V N 0.601 120.480 119.914 -0.059 0.000 2.515 287 V HA -0.225 3.893 4.120 -0.004 0.000 0.250 287 V C 1.849 177.908 176.094 -0.059 0.000 1.058 287 V CA 1.866 64.123 62.300 -0.070 0.000 1.064 287 V CB -0.772 31.012 31.823 -0.064 0.000 0.675 287 V HN 0.533 nan 8.190 nan 0.000 0.461 288 E N 0.261 120.434 120.200 -0.046 0.000 2.230 288 E HA -0.085 4.263 4.350 -0.004 0.000 0.192 288 E C 1.811 178.387 176.600 -0.040 0.000 0.987 288 E CA 1.389 57.765 56.400 -0.040 0.000 0.841 288 E CB -0.023 29.659 29.700 -0.030 0.000 0.783 288 E HN 0.739 nan 8.360 nan 0.000 0.481 289 T N -1.028 113.501 114.554 -0.041 0.000 3.214 289 T HA 0.157 4.505 4.350 -0.004 0.000 0.264 289 T C 0.357 175.029 174.700 -0.046 0.000 1.012 289 T CA -0.498 61.579 62.100 -0.038 0.000 0.901 289 T CB -0.078 68.771 68.868 -0.032 0.000 1.070 289 T HN -0.142 nan 8.240 nan 0.000 0.561 290 K N 2.692 123.059 120.400 -0.056 0.000 2.405 290 K HA -0.018 4.300 4.320 -0.004 0.000 0.273 290 K C -0.403 176.161 176.600 -0.061 0.000 1.116 290 K CA 0.252 56.499 56.287 -0.067 0.000 1.155 290 K CB 0.208 32.661 32.500 -0.079 0.000 0.858 290 K HN 0.075 nan 8.250 nan 0.000 0.477 291 K N 4.561 124.925 120.400 -0.061 0.000 2.292 291 K HA 0.143 4.461 4.320 -0.004 0.000 0.270 291 K C -0.164 176.399 176.600 -0.063 0.000 1.062 291 K CA -0.450 55.804 56.287 -0.055 0.000 0.916 291 K CB 1.465 33.937 32.500 -0.048 0.000 1.166 291 K HN 0.402 nan 8.250 nan 0.000 0.458 292 V N 2.107 121.985 119.914 -0.060 0.000 3.489 292 V HA 0.293 4.410 4.120 -0.004 0.000 0.297 292 V C 0.433 176.494 176.094 -0.056 0.000 1.071 292 V CA 0.116 62.379 62.300 -0.062 0.000 1.074 292 V CB 1.762 33.552 31.823 -0.055 0.000 1.188 292 V HN 0.857 nan 8.190 nan 0.000 0.458 293 T N -0.166 114.355 114.554 -0.056 0.000 2.883 293 T HA 0.313 4.661 4.350 -0.004 0.000 0.284 293 T C 0.998 175.673 174.700 -0.041 0.000 1.041 293 T CA 0.292 62.362 62.100 -0.050 0.000 1.007 293 T CB 1.625 70.459 68.868 -0.058 0.000 1.220 293 T HN 0.754 nan 8.240 nan 0.000 0.552 294 S N 0.597 116.275 115.700 -0.036 0.000 2.442 294 S HA -0.048 4.420 4.470 -0.004 0.000 0.236 294 S C 1.777 176.359 174.600 -0.029 0.000 1.007 294 S CA 1.217 59.398 58.200 -0.030 0.000 0.965 294 S CB -0.207 62.977 63.200 -0.027 0.000 0.773 294 S HN 0.615 nan 8.310 nan 0.000 0.504 295 S N -0.524 115.156 115.700 -0.034 0.000 2.540 295 S HA 0.389 4.856 4.470 -0.004 0.000 0.218 295 S C 1.354 175.933 174.600 -0.034 0.000 0.977 295 S CA 0.661 58.842 58.200 -0.032 0.000 0.918 295 S CB -0.277 62.902 63.200 -0.034 0.000 0.806 295 S HN 0.698 nan 8.310 nan 0.000 0.496 296 G N 0.474 109.251 108.800 -0.037 0.000 2.205 296 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.261 296 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.261 296 G C 0.201 175.072 174.900 -0.048 0.000 0.980 296 G CA 0.349 45.426 45.100 -0.038 0.000 0.632 296 G HN 0.577 nan 8.290 nan 0.000 0.533 297 V N 1.361 121.242 119.914 -0.056 0.000 3.214 297 V HA 0.651 4.769 4.120 -0.004 0.000 0.306 297 V C 1.201 177.241 176.094 -0.089 0.000 1.078 297 V CA -0.518 61.739 62.300 -0.073 0.000 1.077 297 V CB 1.511 33.288 31.823 -0.077 0.000 1.121 297 V HN 0.445 nan 8.190 nan 0.000 0.468 298 L N 2.343 123.498 121.223 -0.114 0.000 2.461 298 L HA 0.308 4.646 4.340 -0.004 0.000 0.272 298 L C -0.405 176.387 176.870 -0.130 0.000 1.197 298 L CA 0.287 55.051 54.840 -0.126 0.000 0.836 298 L CB 0.644 42.612 42.059 -0.152 0.000 1.105 298 L HN 0.599 nan 8.230 nan 0.000 0.477 299 L N 5.899 127.057 121.223 -0.108 0.000 2.298 299 L HA 0.550 4.888 4.340 -0.004 0.000 0.284 299 L C -1.450 175.367 176.870 -0.088 0.000 1.013 299 L CA -0.079 54.705 54.840 -0.094 0.000 0.824 299 L CB 0.887 42.905 42.059 -0.069 0.000 1.221 299 L HN 0.506 nan 8.230 nan 0.000 0.418 300 L N 5.457 126.623 121.223 -0.095 0.000 2.377 300 L HA 0.448 4.786 4.340 -0.004 0.000 0.270 300 L C -0.055 176.792 176.870 -0.038 0.000 0.991 300 L CA -0.626 54.173 54.840 -0.068 0.000 0.851 300 L CB 1.411 43.419 42.059 -0.086 0.000 1.218 300 L HN 0.524 nan 8.230 nan 0.000 0.420 301 D N 1.455 121.843 120.400 -0.020 0.000 2.129 301 D HA -0.065 4.573 4.640 -0.004 0.000 0.220 301 D C 0.649 176.964 176.300 0.026 0.000 0.988 301 D CA 1.242 55.241 54.000 -0.001 0.000 0.904 301 D CB -0.077 40.723 40.800 -0.001 0.000 1.018 301 D HN 0.639 nan 8.370 nan 0.000 0.444 302 N N -0.378 118.342 118.700 0.034 0.000 2.326 302 N HA -0.094 4.644 4.740 -0.004 0.000 0.239 302 N C 0.607 176.180 175.510 0.105 0.000 1.301 302 N CA -0.360 52.733 53.050 0.072 0.000 0.909 302 N CB 0.187 38.711 38.487 0.061 0.000 1.156 302 N HN 0.111 nan 8.380 nan 0.000 0.462 303 Y N -0.075 120.244 120.300 0.031 0.000 2.293 303 Y HA -0.134 4.413 4.550 -0.004 0.000 0.291 303 Y C 2.462 178.390 175.900 0.048 0.000 1.137 303 Y CA 1.621 59.748 58.100 0.044 0.000 1.202 303 Y CB -0.589 37.892 38.460 0.035 0.000 0.990 303 Y HN 0.684 nan 8.280 nan 0.000 0.537 304 S N -0.121 115.556 115.700 -0.039 0.000 2.359 304 S HA -0.204 4.264 4.470 -0.004 0.000 0.224 304 S C 1.785 176.309 174.600 -0.127 0.000 1.035 304 S CA 1.914 60.048 58.200 -0.111 0.000 1.018 304 S CB -0.498 62.702 63.200 0.000 0.000 0.876 304 S HN 0.632 nan 8.310 nan 0.000 0.448 305 D N 0.712 121.075 120.400 -0.062 0.000 2.117 305 D HA -0.036 4.602 4.640 -0.004 0.000 0.198 305 D C 2.321 178.605 176.300 -0.027 0.000 0.982 305 D CA 0.842 54.819 54.000 -0.039 0.000 0.828 305 D CB -0.280 40.507 40.800 -0.021 0.000 0.967 305 D HN 0.439 nan 8.370 nan 0.000 0.464 306 R N 0.260 120.745 120.500 -0.026 0.000 2.080 306 R HA -0.131 4.207 4.340 -0.004 0.000 0.236 306 R C 2.389 178.697 176.300 0.013 0.000 1.137 306 R CA 0.806 56.954 56.100 0.080 0.000 0.943 306 R CB -0.469 29.899 30.300 0.114 0.000 0.846 306 R HN 0.117 nan 8.270 nan 0.000 0.431 307 I N 1.373 121.777 120.570 -0.276 0.000 2.286 307 I HA -0.274 3.894 4.170 -0.004 0.000 0.248 307 I C 2.460 178.495 176.117 -0.137 0.000 1.115 307 I CA 1.503 62.620 61.300 -0.304 0.000 1.392 307 I CB -0.342 37.268 38.000 -0.651 0.000 1.065 307 I HN 0.201 nan 8.210 nan 0.000 0.418 308 Q N -0.276 119.459 119.800 -0.109 0.000 2.096 308 Q HA -0.201 4.136 4.340 -0.004 0.000 0.204 308 Q C 2.229 178.249 176.000 0.032 0.000 0.982 308 Q CA 2.415 58.194 55.803 -0.040 0.000 0.850 308 Q CB -0.044 28.674 28.738 -0.034 0.000 0.901 308 Q HN 0.447 nan 8.270 nan 0.000 0.422 309 V N 0.887 120.853 119.914 0.086 0.000 2.358 309 V HA -0.265 3.853 4.120 -0.004 0.000 0.246 309 V C 2.305 178.507 176.094 0.179 0.000 1.047 309 V CA 1.402 63.825 62.300 0.206 0.000 1.035 309 V CB -0.449 31.554 31.823 0.299 0.000 0.658 309 V HN 0.380 nan 8.190 nan 0.000 0.452 310 L N -0.621 120.622 121.223 0.034 0.000 2.046 310 L HA -0.232 4.106 4.340 -0.004 0.000 0.208 310 L C 2.689 179.523 176.870 -0.060 0.000 1.077 310 L CA 1.655 56.435 54.840 -0.101 0.000 0.747 310 L CB -0.614 41.332 42.059 -0.189 0.000 0.896 310 L HN 0.366 nan 8.230 nan 0.000 0.432 311 Q N -0.285 119.495 119.800 -0.034 0.000 2.050 311 Q HA -0.181 4.157 4.340 -0.004 0.000 0.202 311 Q C 2.037 178.030 176.000 -0.012 0.000 0.980 311 Q CA 1.377 57.163 55.803 -0.028 0.000 0.840 311 Q CB -0.140 28.577 28.738 -0.034 0.000 0.898 311 Q HN 0.495 nan 8.270 nan 0.000 0.424 312 N N 0.342 119.054 118.700 0.020 0.000 2.244 312 N HA -0.117 4.620 4.740 -0.004 0.000 0.183 312 N C 1.697 177.100 175.510 -0.177 0.000 1.016 312 N CA 0.847 53.917 53.050 0.034 0.000 0.866 312 N CB -0.084 38.492 38.487 0.149 0.000 0.980 312 N HN 0.285 nan 8.380 nan 0.000 0.430 313 M N 0.719 120.189 119.600 -0.217 0.000 2.067 313 M HA -0.135 4.343 4.480 -0.004 0.000 0.260 313 M C 1.837 177.902 176.300 -0.393 0.000 1.069 313 M CA 1.420 56.394 55.300 -0.544 0.000 1.117 313 M CB -0.005 32.460 32.600 -0.225 0.000 1.334 313 M HN -0.150 nan 8.290 nan 0.000 0.407 314 V N -0.106 119.685 119.914 -0.204 0.000 2.407 314 V HA -0.285 3.833 4.120 -0.004 0.000 0.248 314 V C 2.363 178.372 176.094 -0.142 0.000 1.055 314 V CA 2.291 64.491 62.300 -0.167 0.000 1.049 314 V CB -1.277 30.472 31.823 -0.123 0.000 0.662 314 V HN 0.617 nan 8.190 nan 0.000 0.455 315 H N -0.475 118.478 119.070 -0.195 0.000 2.353 315 H HA -0.174 4.379 4.556 -0.004 0.000 0.300 315 H C 2.237 177.458 175.328 -0.178 0.000 1.090 315 H CA 2.220 58.190 56.048 -0.130 0.000 1.327 315 H CB -0.585 29.131 29.762 -0.077 0.000 1.383 315 H HN 0.409 nan 8.280 nan 0.000 0.508 316 C N 0.358 119.388 119.300 -0.451 0.000 2.446 316 C HA 0.031 4.489 4.460 -0.004 0.000 0.277 316 C C 3.112 177.988 174.990 -0.189 0.000 1.275 316 C CA 0.952 59.556 59.018 -0.690 0.000 1.727 316 C CB -1.320 25.543 27.740 -1.462 0.000 2.010 316 C HN 0.787 nan 8.230 nan 0.000 0.486 317 A N 0.453 123.178 122.820 -0.159 0.000 1.877 317 A HA -0.253 4.065 4.320 -0.004 0.000 0.216 317 A C 1.848 179.392 177.584 -0.068 0.000 1.186 317 A CA 2.371 54.402 52.037 -0.011 0.000 0.620 317 A CB -0.796 18.144 19.000 -0.100 0.000 0.822 317 A HN 0.568 nan 8.150 nan 0.000 0.443 318 D N -0.439 119.887 120.400 -0.123 0.000 2.178 318 D HA -0.076 4.562 4.640 -0.004 0.000 0.201 318 D C 0.984 177.328 176.300 0.074 0.000 0.980 318 D CA 0.889 54.870 54.000 -0.032 0.000 0.842 318 D CB -0.116 40.680 40.800 -0.007 0.000 0.948 318 D HN 0.393 nan 8.370 nan 0.000 0.472 319 L N 0.359 121.592 121.223 0.017 0.000 3.073 319 L HA 0.250 4.587 4.340 -0.004 0.000 0.242 319 L C 1.013 178.021 176.870 0.230 0.000 1.317 319 L CA -0.101 54.798 54.840 0.099 0.000 1.081 319 L CB 0.360 42.390 42.059 -0.047 0.000 1.456 319 L HN 0.014 nan 8.230 nan 0.000 0.525 320 S N -3.522 112.288 115.700 0.182 0.000 2.540 320 S HA 0.032 4.499 4.470 -0.004 0.000 0.218 320 S C 1.151 175.716 174.600 -0.057 0.000 0.977 320 S CA -0.330 57.983 58.200 0.188 0.000 0.918 320 S CB -0.174 63.212 63.200 0.311 0.000 0.806 320 S HN 0.494 nan 8.310 nan 0.000 0.496 321 N N 3.083 121.732 118.700 -0.084 0.000 2.060 321 N HA -0.095 4.643 4.740 -0.004 0.000 0.195 321 N C -1.308 174.096 175.510 -0.176 0.000 1.028 321 N CA 1.693 54.712 53.050 -0.051 0.000 0.861 321 N CB -0.952 37.594 38.487 0.097 0.000 1.029 321 N HN 0.422 nan 8.380 nan 0.000 0.428 322 P HA -0.074 nan 4.420 nan 0.000 0.226 322 P C 1.060 177.971 177.300 -0.647 0.000 1.153 322 P CA 1.219 63.614 63.100 -1.174 0.000 0.777 322 P CB -0.052 31.263 31.700 -0.641 0.000 0.794 323 T N -5.283 109.045 114.554 -0.376 0.000 3.107 323 T HA 0.141 4.488 4.350 -0.004 0.000 0.249 323 T C 0.831 175.546 174.700 0.025 0.000 1.096 323 T CA -0.037 61.912 62.100 -0.251 0.000 1.012 323 T CB -0.260 68.310 68.868 -0.496 0.000 0.977 323 T HN -0.161 nan 8.240 nan 0.000 0.527 324 K N 2.121 122.512 120.400 -0.015 0.000 2.090 324 K HA 0.470 4.788 4.320 -0.004 0.000 0.250 324 K C -2.802 173.847 176.600 0.082 0.000 1.004 324 K CA -3.128 53.178 56.287 0.031 0.000 0.919 324 K CB -0.004 32.490 32.500 -0.010 0.000 1.045 324 K HN 0.015 nan 8.250 nan 0.000 0.471 325 P HA -0.099 nan 4.420 nan 0.000 0.263 325 P C 0.945 178.286 177.300 0.068 0.000 1.175 325 P CA 0.001 63.143 63.100 0.069 0.000 0.761 325 P CB 0.347 32.090 31.700 0.071 0.000 0.794 326 L N 4.908 126.134 121.223 0.006 0.000 2.103 326 L HA -0.284 4.053 4.340 -0.004 0.000 0.215 326 L C 2.221 179.006 176.870 -0.142 0.000 1.080 326 L CA 2.090 56.879 54.840 -0.084 0.000 0.764 326 L CB -1.216 40.635 42.059 -0.346 0.000 0.890 326 L HN 0.493 nan 8.230 nan 0.000 0.435 327 Q N -1.634 118.086 119.800 -0.133 0.000 2.170 327 Q HA -0.185 4.152 4.340 -0.004 0.000 0.203 327 Q C 2.109 178.040 176.000 -0.114 0.000 0.976 327 Q CA 1.889 57.597 55.803 -0.159 0.000 0.858 327 Q CB -0.545 28.106 28.738 -0.145 0.000 0.907 327 Q HN 0.578 nan 8.270 nan 0.000 0.433 328 L N -0.643 120.588 121.223 0.013 0.000 2.049 328 L HA -0.093 4.245 4.340 -0.004 0.000 0.203 328 L C 2.577 179.560 176.870 0.189 0.000 1.074 328 L CA 0.969 55.866 54.840 0.095 0.000 0.749 328 L CB -0.718 41.468 42.059 0.212 0.000 0.907 328 L HN 0.186 nan 8.230 nan 0.000 0.439 329 Y N 1.616 122.018 120.300 0.171 0.000 2.102 329 Y HA -0.316 4.232 4.550 -0.004 0.000 0.280 329 Y C 2.761 178.794 175.900 0.223 0.000 1.178 329 Y CA 1.565 59.838 58.100 0.289 0.000 1.146 329 Y CB -0.473 38.109 38.460 0.204 0.000 0.968 329 Y HN 0.038 nan 8.280 nan 0.000 0.504 330 R N -0.060 120.420 120.500 -0.032 0.000 2.120 330 R HA -0.191 4.146 4.340 -0.004 0.000 0.234 330 R C 2.237 178.455 176.300 -0.137 0.000 1.123 330 R CA 1.744 57.751 56.100 -0.156 0.000 0.975 330 R CB -0.336 29.807 30.300 -0.262 0.000 0.866 330 R HN 0.597 nan 8.270 nan 0.000 0.446 331 Q N -1.008 118.640 119.800 -0.255 0.000 2.119 331 Q HA -0.169 4.169 4.340 -0.004 0.000 0.201 331 Q C 1.893 177.738 176.000 -0.259 0.000 0.972 331 Q CA 1.424 56.935 55.803 -0.486 0.000 0.847 331 Q CB -0.116 27.934 28.738 -1.147 0.000 0.903 331 Q HN 0.453 nan 8.270 nan 0.000 0.433 332 W N 0.534 121.892 121.300 0.096 0.000 2.355 332 W HA -0.168 4.490 4.660 -0.004 0.000 0.309 332 W C 2.460 179.046 176.519 0.112 0.000 1.206 332 W CA 1.058 58.542 57.345 0.232 0.000 1.284 332 W CB -0.288 29.391 29.460 0.365 0.000 1.145 332 W HN 0.084 nan 8.180 nan 0.000 0.502 333 T N 0.090 114.785 114.554 0.234 0.000 2.684 333 T HA -0.219 4.129 4.350 -0.004 0.000 0.267 333 T C 1.105 175.764 174.700 -0.068 0.000 1.036 333 T CA 1.798 63.897 62.100 -0.003 0.000 1.148 333 T CB -0.614 68.194 68.868 -0.100 0.000 0.863 333 T HN 0.059 nan 8.240 nan 0.000 0.436 334 D N 0.779 121.153 120.400 -0.044 0.000 2.149 334 D HA -0.067 4.571 4.640 -0.004 0.000 0.198 334 D C 2.370 178.625 176.300 -0.076 0.000 0.990 334 D CA 0.999 54.958 54.000 -0.068 0.000 0.839 334 D CB -0.186 40.564 40.800 -0.084 0.000 0.948 334 D HN 0.359 nan 8.370 nan 0.000 0.460 335 R N -0.170 120.323 120.500 -0.011 0.000 2.062 335 R HA -0.033 4.305 4.340 -0.004 0.000 0.229 335 R C 2.337 178.626 176.300 -0.019 0.000 1.128 335 R CA 0.424 56.553 56.100 0.049 0.000 0.960 335 R CB -0.315 30.104 30.300 0.198 0.000 0.855 335 R HN 0.101 nan 8.270 nan 0.000 0.432 336 I N 0.689 121.191 120.570 -0.113 0.000 2.286 336 I HA -0.239 3.929 4.170 -0.004 0.000 0.248 336 I C 1.866 177.518 176.117 -0.774 0.000 1.115 336 I CA 1.511 62.441 61.300 -0.618 0.000 1.392 336 I CB -0.010 37.365 38.000 -1.041 0.000 1.065 336 I HN 0.140 nan 8.210 nan 0.000 0.418 337 M N -0.336 118.898 119.600 -0.610 0.000 2.132 337 M HA -0.197 4.281 4.480 -0.004 0.000 0.263 337 M C 2.248 178.128 176.300 -0.701 0.000 1.065 337 M CA 1.528 56.367 55.300 -0.768 0.000 1.122 337 M CB -1.366 30.878 32.600 -0.593 0.000 1.365 337 M HN 0.380 nan 8.290 nan 0.000 0.411 338 E N 0.179 120.204 120.200 -0.293 0.000 2.106 338 E HA -0.226 4.122 4.350 -0.004 0.000 0.192 338 E C 1.925 178.519 176.600 -0.012 0.000 0.984 338 E CA 1.214 57.581 56.400 -0.056 0.000 0.806 338 E CB 0.098 29.799 29.700 0.002 0.000 0.750 338 E HN 0.562 nan 8.360 nan 0.000 0.458 339 E N -0.685 119.481 120.200 -0.057 0.000 2.072 339 E HA -0.158 4.190 4.350 -0.004 0.000 0.190 339 E C 1.781 178.472 176.600 0.151 0.000 0.982 339 E CA 0.720 57.149 56.400 0.049 0.000 0.803 339 E CB -0.045 29.687 29.700 0.053 0.000 0.755 339 E HN 0.214 nan 8.360 nan 0.000 0.453 340 F N 0.290 120.126 119.950 -0.191 0.000 2.102 340 F HA -0.169 4.355 4.527 -0.004 0.000 0.298 340 F C 2.081 177.864 175.800 -0.029 0.000 1.105 340 F CA 0.881 58.775 58.000 -0.177 0.000 1.239 340 F CB -0.958 37.849 39.000 -0.323 0.000 0.991 340 F HN 0.114 nan 8.300 nan 0.000 0.474 341 F N 0.411 120.446 119.950 0.142 0.000 2.134 341 F HA -0.159 4.365 4.527 -0.004 0.000 0.299 341 F C 2.458 178.261 175.800 0.005 0.000 1.097 341 F CA 0.970 58.991 58.000 0.036 0.000 1.264 341 F CB -1.373 37.627 39.000 -0.001 0.000 1.001 341 F HN -0.056 nan 8.300 nan 0.000 0.479 342 R N -0.165 120.456 120.500 0.202 0.000 2.096 342 R HA -0.195 4.143 4.340 -0.004 0.000 0.235 342 R C 2.190 178.512 176.300 0.036 0.000 1.127 342 R CA 1.400 57.559 56.100 0.098 0.000 0.968 342 R CB -0.524 29.820 30.300 0.073 0.000 0.861 342 R HN 0.387 nan 8.270 nan 0.000 0.440 343 Q N -0.034 119.774 119.800 0.013 0.000 2.079 343 Q HA -0.107 4.231 4.340 -0.004 0.000 0.200 343 Q C 2.044 178.034 176.000 -0.018 0.000 0.974 343 Q CA 1.637 57.374 55.803 -0.110 0.000 0.840 343 Q CB -0.145 28.502 28.738 -0.152 0.000 0.898 343 Q HN 0.425 nan 8.270 nan 0.000 0.430 344 G N 0.594 109.426 108.800 0.053 0.000 2.422 344 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.218 344 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.218 344 G C 0.924 175.862 174.900 0.064 0.000 1.146 344 G CA 1.067 46.210 45.100 0.072 0.000 0.769 344 G HN 0.376 nan 8.290 nan 0.000 0.547 345 D N 0.396 120.828 120.400 0.054 0.000 2.144 345 D HA -0.028 4.610 4.640 -0.004 0.000 0.200 345 D C 2.702 179.044 176.300 0.069 0.000 0.978 345 D CA 0.536 54.563 54.000 0.045 0.000 0.833 345 D CB -0.187 40.633 40.800 0.032 0.000 0.961 345 D HN 0.282 nan 8.370 nan 0.000 0.470 346 R N 0.654 121.198 120.500 0.073 0.000 2.075 346 R HA -0.048 4.290 4.340 -0.004 0.000 0.232 346 R C 2.219 178.640 176.300 0.203 0.000 1.126 346 R CA 0.906 57.080 56.100 0.123 0.000 0.963 346 R CB -0.120 30.228 30.300 0.081 0.000 0.858 346 R HN 0.300 nan 8.270 nan 0.000 0.435 347 E N 0.354 120.687 120.200 0.221 0.000 2.051 347 E HA -0.202 4.145 4.350 -0.004 0.000 0.192 347 E C 2.116 178.788 176.600 0.120 0.000 0.991 347 E CA 0.902 57.433 56.400 0.219 0.000 0.799 347 E CB -0.095 29.721 29.700 0.194 0.000 0.748 347 E HN 0.209 nan 8.360 nan 0.000 0.449 348 R N 1.365 121.923 120.500 0.096 0.000 2.080 348 R HA -0.214 4.124 4.340 -0.004 0.000 0.236 348 R C 2.318 178.658 176.300 0.067 0.000 1.137 348 R CA 2.035 58.179 56.100 0.074 0.000 0.943 348 R CB -0.207 30.138 30.300 0.075 0.000 0.846 348 R HN 0.286 nan 8.270 nan 0.000 0.431 349 E N -0.096 120.147 120.200 0.072 0.000 2.265 349 E HA -0.204 4.144 4.350 -0.004 0.000 0.196 349 E C 1.496 178.129 176.600 0.055 0.000 0.996 349 E CA 0.995 57.431 56.400 0.061 0.000 0.832 349 E CB -0.081 29.656 29.700 0.063 0.000 0.756 349 E HN 0.359 nan 8.360 nan 0.000 0.491 350 R N -0.139 120.400 120.500 0.065 0.000 2.334 350 R HA 0.148 4.486 4.340 -0.004 0.000 0.216 350 R C 0.961 177.275 176.300 0.024 0.000 0.905 350 R CA 0.430 56.556 56.100 0.044 0.000 1.064 350 R CB 0.612 30.941 30.300 0.049 0.000 1.046 350 R HN 0.353 nan 8.270 nan 0.000 0.508 351 G N 1.407 110.226 108.800 0.031 0.000 2.147 351 G HA2 -0.306 3.652 3.960 -0.004 0.000 0.244 351 G HA3 -0.306 3.652 3.960 -0.004 0.000 0.244 351 G C 0.100 175.008 174.900 0.014 0.000 1.005 351 G CA 0.180 45.292 45.100 0.020 0.000 0.713 351 G HN 0.164 nan 8.290 nan 0.000 0.515 352 M N 0.014 119.628 119.600 0.023 0.000 2.359 352 M HA 0.401 4.878 4.480 -0.004 0.000 0.322 352 M C 0.691 177.008 176.300 0.028 0.000 1.166 352 M CA -0.567 54.741 55.300 0.013 0.000 1.067 352 M CB 0.992 33.598 32.600 0.010 0.000 1.523 352 M HN 0.286 nan 8.290 nan 0.000 0.467 353 E N 1.870 122.081 120.200 0.018 0.000 2.415 353 E HA 0.120 4.468 4.350 -0.004 0.000 0.263 353 E C -1.127 175.494 176.600 0.035 0.000 0.995 353 E CA -0.199 56.214 56.400 0.021 0.000 0.915 353 E CB 0.537 30.243 29.700 0.010 0.000 0.951 353 E HN 0.462 nan 8.360 nan 0.000 0.449 354 I N 3.999 124.590 120.570 0.036 0.000 2.471 354 I HA -0.009 4.159 4.170 -0.004 0.000 0.286 354 I C 0.621 176.746 176.117 0.014 0.000 1.079 354 I CA -0.200 61.123 61.300 0.039 0.000 1.398 354 I CB 1.039 39.066 38.000 0.044 0.000 1.403 354 I HN 0.483 nan 8.210 nan 0.000 0.530 355 S N 7.408 123.105 115.700 -0.004 0.000 2.576 355 S HA 0.109 4.577 4.470 -0.004 0.000 0.272 355 S C -2.129 172.418 174.600 -0.087 0.000 1.352 355 S CA -0.752 57.413 58.200 -0.059 0.000 1.021 355 S CB 0.065 63.197 63.200 -0.113 0.000 0.887 355 S HN 0.429 nan 8.310 nan 0.000 0.542 356 P HA 0.087 nan 4.420 nan 0.000 0.262 356 P C 0.269 177.495 177.300 -0.123 0.000 1.182 356 P CA 0.585 63.633 63.100 -0.088 0.000 0.761 356 P CB 0.028 31.676 31.700 -0.086 0.000 0.795 357 M N -0.106 119.487 119.600 -0.011 0.000 2.907 357 M HA -0.253 4.224 4.480 -0.004 0.000 0.186 357 M C 0.151 176.546 176.300 0.158 0.000 0.631 357 M CA 0.671 56.022 55.300 0.085 0.000 0.700 357 M CB -2.638 30.035 32.600 0.121 0.000 2.523 357 M HN 0.341 nan 8.290 nan 0.000 0.323 358 C N 0.225 119.571 119.300 0.078 0.000 2.855 358 C HA 0.202 4.660 4.460 -0.004 0.000 0.279 358 C C 0.899 176.047 174.990 0.263 0.000 1.270 358 C CA -0.209 58.912 59.018 0.173 0.000 1.702 358 C CB -0.585 27.145 27.740 -0.017 0.000 1.949 358 C HN 0.425 nan 8.230 nan 0.000 0.618 359 D N 1.490 122.005 120.400 0.192 0.000 2.428 359 D HA 0.107 4.745 4.640 -0.004 0.000 0.221 359 D C 1.302 177.533 176.300 -0.115 0.000 1.123 359 D CA -0.084 53.943 54.000 0.045 0.000 0.869 359 D CB 0.710 41.538 40.800 0.047 0.000 1.032 359 D HN 0.476 nan 8.370 nan 0.000 0.506 360 K N 2.971 123.053 120.400 -0.531 0.000 2.280 360 K HA -0.157 4.161 4.320 -0.004 0.000 0.202 360 K C 0.699 176.947 176.600 -0.587 0.000 1.047 360 K CA 0.964 56.582 56.287 -1.115 0.000 0.942 360 K CB -0.059 31.633 32.500 -1.348 0.000 0.739 360 K HN 0.407 nan 8.250 nan 0.000 0.457 361 H N 0.803 119.748 119.070 -0.208 0.000 2.548 361 H HA 0.152 4.705 4.556 -0.004 0.000 0.268 361 H C 0.019 175.306 175.328 -0.070 0.000 0.975 361 H CA 0.427 56.403 56.048 -0.120 0.000 1.195 361 H CB 0.276 29.991 29.762 -0.079 0.000 1.397 361 H HN 0.289 nan 8.280 nan 0.000 0.572 362 N N 0.548 119.271 118.700 0.039 0.000 2.687 362 N HA 0.355 5.093 4.740 -0.004 0.000 0.275 362 N C -0.849 174.697 175.510 0.060 0.000 1.789 362 N CA -0.006 53.074 53.050 0.049 0.000 0.806 362 N CB 1.567 40.087 38.487 0.055 0.000 1.256 362 N HN 0.091 nan 8.380 nan 0.000 0.500 363 A N -0.058 122.801 122.820 0.065 0.000 2.322 363 A HA 0.842 5.160 4.320 -0.004 0.000 0.327 363 A C -0.034 177.622 177.584 0.121 0.000 1.134 363 A CA -0.527 51.597 52.037 0.146 0.000 0.831 363 A CB 1.095 20.270 19.000 0.292 0.000 1.288 363 A HN 0.100 nan 8.150 nan 0.000 0.472 364 S N 0.492 116.269 115.700 0.129 0.000 2.486 364 S HA 0.212 4.679 4.470 -0.004 0.000 0.144 364 S C 0.894 175.551 174.600 0.094 0.000 1.542 364 S CA -0.398 57.859 58.200 0.096 0.000 1.262 364 S CB 0.521 63.763 63.200 0.070 0.000 1.462 364 S HN 0.529 nan 8.310 nan 0.000 0.381 365 V N 1.875 121.859 119.914 0.116 0.000 2.222 365 V HA -0.300 3.817 4.120 -0.004 0.000 0.252 365 V C 2.332 178.455 176.094 0.048 0.000 1.060 365 V CA 2.235 64.579 62.300 0.073 0.000 1.027 365 V CB -0.589 31.300 31.823 0.109 0.000 0.644 365 V HN 0.542 nan 8.190 nan 0.000 0.448 366 E N 0.069 120.347 120.200 0.130 0.000 2.070 366 E HA -0.262 4.086 4.350 -0.004 0.000 0.197 366 E C 2.162 178.829 176.600 0.112 0.000 1.004 366 E CA 1.766 58.290 56.400 0.207 0.000 0.805 366 E CB -0.412 29.406 29.700 0.198 0.000 0.744 366 E HN 0.587 nan 8.360 nan 0.000 0.451 367 K N 0.187 120.639 120.400 0.086 0.000 2.057 367 K HA -0.093 4.224 4.320 -0.004 0.000 0.207 367 K C 2.185 178.823 176.600 0.063 0.000 1.049 367 K CA 1.515 57.847 56.287 0.074 0.000 0.931 367 K CB -0.068 32.470 32.500 0.062 0.000 0.714 367 K HN 0.010 nan 8.250 nan 0.000 0.440 368 S N 0.702 116.427 115.700 0.041 0.000 2.383 368 S HA -0.106 4.362 4.470 -0.004 0.000 0.227 368 S C 1.782 176.410 174.600 0.047 0.000 1.026 368 S CA 0.830 59.049 58.200 0.033 0.000 0.981 368 S CB -0.122 63.084 63.200 0.011 0.000 0.818 368 S HN 0.318 nan 8.310 nan 0.000 0.472 369 Q N 0.823 120.604 119.800 -0.032 0.000 2.084 369 Q HA -0.021 4.317 4.340 -0.004 0.000 0.202 369 Q C 2.433 178.512 176.000 0.133 0.000 0.978 369 Q CA 1.031 56.813 55.803 -0.034 0.000 0.844 369 Q CB -0.849 27.557 28.738 -0.553 0.000 0.898 369 Q HN 0.435 nan 8.270 nan 0.000 0.426 370 V N 0.283 120.270 119.914 0.122 0.000 2.407 370 V HA -0.190 3.928 4.120 -0.004 0.000 0.248 370 V C 2.288 178.506 176.094 0.207 0.000 1.055 370 V CA 1.904 64.311 62.300 0.178 0.000 1.049 370 V CB -1.171 30.750 31.823 0.163 0.000 0.662 370 V HN 0.431 nan 8.190 nan 0.000 0.455 371 G N -0.893 108.024 108.800 0.194 0.000 2.408 371 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.217 371 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.217 371 G C 1.518 176.603 174.900 0.308 0.000 1.150 371 G CA 0.822 46.053 45.100 0.218 0.000 0.776 371 G HN 0.467 nan 8.290 nan 0.000 0.542 372 F N 1.561 121.568 119.950 0.096 0.000 2.134 372 F HA 0.056 4.581 4.527 -0.004 0.000 0.299 372 F C 2.389 178.278 175.800 0.148 0.000 1.097 372 F CA 0.712 58.767 58.000 0.093 0.000 1.264 372 F CB -0.307 38.718 39.000 0.041 0.000 1.001 372 F HN 0.109 nan 8.300 nan 0.000 0.479 373 I N 0.096 120.706 120.570 0.067 0.000 2.202 373 I HA -0.285 3.883 4.170 -0.004 0.000 0.242 373 I C 2.104 178.272 176.117 0.085 0.000 1.091 373 I CA 1.550 62.836 61.300 -0.023 0.000 1.368 373 I CB -0.592 37.461 38.000 0.090 0.000 1.058 373 I HN 0.051 nan 8.210 nan 0.000 0.410 374 D N 0.213 120.710 120.400 0.163 0.000 2.117 374 D HA -0.187 4.451 4.640 -0.004 0.000 0.197 374 D C 1.930 178.265 176.300 0.058 0.000 0.987 374 D CA 1.741 55.801 54.000 0.100 0.000 0.829 374 D CB -0.166 40.703 40.800 0.115 0.000 0.961 374 D HN 0.388 nan 8.370 nan 0.000 0.460 375 Y N -0.423 119.921 120.300 0.074 0.000 2.510 375 Y HA 0.257 4.805 4.550 -0.004 0.000 0.273 375 Y C 2.109 178.073 175.900 0.106 0.000 1.119 375 Y CA 0.117 58.275 58.100 0.096 0.000 1.286 375 Y CB 0.445 38.969 38.460 0.107 0.000 1.061 375 Y HN -0.057 nan 8.280 nan 0.000 0.542 376 I N -2.871 117.800 120.570 0.169 0.000 3.814 376 I HA -0.048 4.120 4.170 -0.004 0.000 0.264 376 I C 1.690 177.778 176.117 -0.048 0.000 1.145 376 I CA 0.243 61.568 61.300 0.042 0.000 1.375 376 I CB -0.176 37.768 38.000 -0.094 0.000 1.638 376 I HN -0.256 nan 8.210 nan 0.000 0.432 377 V N 1.501 121.244 119.914 -0.285 0.000 2.237 377 V HA -0.295 3.822 4.120 -0.004 0.000 0.245 377 V C 2.498 178.654 176.094 0.104 0.000 1.046 377 V CA 2.299 64.493 62.300 -0.177 0.000 1.007 377 V CB -0.984 30.574 31.823 -0.442 0.000 0.638 377 V HN 0.485 nan 8.190 nan 0.000 0.445 378 H N 1.029 120.109 119.070 0.016 0.000 2.321 378 H HA -0.098 4.455 4.556 -0.004 0.000 0.300 378 H C 0.003 175.399 175.328 0.115 0.000 1.087 378 H CA 2.249 58.346 56.048 0.082 0.000 1.319 378 H CB -1.073 28.712 29.762 0.038 0.000 1.379 378 H HN 0.312 nan 8.280 nan 0.000 0.501 379 P HA -0.145 nan 4.420 nan 0.000 0.216 379 P C 1.913 179.285 177.300 0.121 0.000 1.150 379 P CA 0.922 64.136 63.100 0.190 0.000 0.837 379 P CB -0.132 31.675 31.700 0.178 0.000 0.786 380 L N -1.905 119.395 121.223 0.127 0.000 2.023 380 L HA -0.001 4.337 4.340 -0.004 0.000 0.205 380 L C 2.002 178.855 176.870 -0.030 0.000 1.073 380 L CA 1.718 56.589 54.840 0.052 0.000 0.745 380 L CB -1.419 40.663 42.059 0.039 0.000 0.900 380 L HN -0.065 nan 8.230 nan 0.000 0.435 381 W N 0.425 121.704 121.300 -0.035 0.000 2.425 381 W HA -0.098 4.560 4.660 -0.004 0.000 0.277 381 W C 2.617 179.107 176.519 -0.048 0.000 1.231 381 W CA 1.362 58.686 57.345 -0.035 0.000 1.248 381 W CB -0.059 29.323 29.460 -0.130 0.000 1.117 381 W HN 0.328 nan 8.180 nan 0.000 0.568 382 E N -0.318 119.900 120.200 0.030 0.000 2.072 382 E HA -0.190 4.158 4.350 -0.004 0.000 0.191 382 E C 1.781 178.412 176.600 0.053 0.000 0.985 382 E CA 1.926 58.310 56.400 -0.028 0.000 0.801 382 E CB -0.144 29.514 29.700 -0.070 0.000 0.750 382 E HN 0.088 nan 8.360 nan 0.000 0.452 383 T N 0.804 115.393 114.554 0.059 0.000 2.821 383 T HA -0.161 4.187 4.350 -0.004 0.000 0.267 383 T C 1.228 175.953 174.700 0.041 0.000 1.046 383 T CA 1.048 63.172 62.100 0.041 0.000 1.139 383 T CB -0.412 68.477 68.868 0.036 0.000 0.871 383 T HN 0.433 nan 8.240 nan 0.000 0.454 384 W N 2.084 123.321 121.300 -0.104 0.000 2.358 384 W HA -0.073 4.585 4.660 -0.004 0.000 0.303 384 W C 2.425 178.918 176.519 -0.044 0.000 1.208 384 W CA 1.147 58.410 57.345 -0.136 0.000 1.274 384 W CB -0.448 28.808 29.460 -0.341 0.000 1.138 384 W HN 0.291 nan 8.180 nan 0.000 0.515 385 A N 0.519 123.406 122.820 0.112 0.000 1.972 385 A HA -0.235 4.083 4.320 -0.004 0.000 0.219 385 A C 1.561 179.124 177.584 -0.034 0.000 1.169 385 A CA 2.165 54.226 52.037 0.040 0.000 0.635 385 A CB -0.971 18.089 19.000 0.101 0.000 0.810 385 A HN 0.250 nan 8.150 nan 0.000 0.446 386 D N -0.860 119.525 120.400 -0.027 0.000 2.178 386 D HA -0.084 4.554 4.640 -0.004 0.000 0.202 386 D C 1.747 177.984 176.300 -0.105 0.000 0.974 386 D CA 0.870 54.858 54.000 -0.021 0.000 0.841 386 D CB -0.139 40.646 40.800 -0.025 0.000 0.953 386 D HN 0.356 nan 8.370 nan 0.000 0.478 387 L N 0.224 121.302 121.223 -0.242 0.000 2.109 387 L HA -0.029 4.309 4.340 -0.004 0.000 0.207 387 L C 1.607 178.261 176.870 -0.360 0.000 1.086 387 L CA 1.155 55.791 54.840 -0.340 0.000 0.760 387 L CB -0.006 41.732 42.059 -0.535 0.000 0.910 387 L HN 0.077 nan 8.230 nan 0.000 0.437 388 V N -3.299 116.363 119.914 -0.419 0.000 3.214 388 V HA 0.221 4.339 4.120 -0.004 0.000 0.330 388 V C 0.940 176.955 176.094 -0.131 0.000 1.403 388 V CA -0.691 61.430 62.300 -0.298 0.000 1.143 388 V CB -1.477 30.122 31.823 -0.374 0.000 1.098 388 V HN 0.376 nan 8.190 nan 0.000 0.463 389 H N 4.312 123.285 119.070 -0.162 0.000 3.173 389 H HA 0.071 4.625 4.556 -0.004 0.000 0.311 389 H C -1.734 173.547 175.328 -0.079 0.000 0.972 389 H CA 0.307 56.296 56.048 -0.098 0.000 1.384 389 H CB 1.732 31.444 29.762 -0.083 0.000 1.349 389 H HN 0.360 nan 8.280 nan 0.000 0.582 390 P HA 0.084 nan 4.420 nan 0.000 0.269 390 P C 0.322 177.437 177.300 -0.308 0.000 1.478 390 P CA -0.207 62.462 63.100 -0.718 0.000 1.045 390 P CB 0.482 31.761 31.700 -0.701 0.000 1.512 391 D N 2.174 122.468 120.400 -0.177 0.000 2.170 391 D HA -0.194 4.444 4.640 -0.004 0.000 0.193 391 D C 1.651 177.896 176.300 -0.092 0.000 1.004 391 D CA 2.041 55.978 54.000 -0.104 0.000 0.860 391 D CB -0.600 40.164 40.800 -0.061 0.000 0.931 391 D HN 0.254 nan 8.370 nan 0.000 0.448 392 A N -0.039 122.740 122.820 -0.069 0.000 2.415 392 A HA 0.095 4.413 4.320 -0.004 0.000 0.248 392 A C 1.714 179.239 177.584 -0.098 0.000 1.299 392 A CA -0.003 52.005 52.037 -0.048 0.000 0.899 392 A CB 0.077 19.180 19.000 0.172 0.000 0.997 392 A HN -0.020 nan 8.150 nan 0.000 0.506 393 Q N 1.219 120.943 119.800 -0.127 0.000 2.077 393 Q HA -0.219 4.118 4.340 -0.004 0.000 0.206 393 Q C 1.153 177.090 176.000 -0.104 0.000 0.989 393 Q CA 2.513 58.247 55.803 -0.115 0.000 0.853 393 Q CB -0.251 28.407 28.738 -0.134 0.000 0.907 393 Q HN 0.632 nan 8.270 nan 0.000 0.418 394 D N -0.550 119.778 120.400 -0.119 0.000 2.117 394 D HA -0.111 4.527 4.640 -0.004 0.000 0.198 394 D C 1.986 178.189 176.300 -0.161 0.000 0.982 394 D CA 1.251 55.185 54.000 -0.111 0.000 0.828 394 D CB -0.096 40.647 40.800 -0.095 0.000 0.967 394 D HN 0.374 nan 8.370 nan 0.000 0.464 395 I N 0.652 121.054 120.570 -0.280 0.000 2.179 395 I HA -0.254 3.914 4.170 -0.004 0.000 0.242 395 I C 2.449 178.366 176.117 -0.335 0.000 1.088 395 I CA 0.561 61.592 61.300 -0.448 0.000 1.357 395 I CB -0.170 37.345 38.000 -0.809 0.000 1.051 395 I HN 0.009 nan 8.210 nan 0.000 0.409 396 L N 0.855 121.944 121.223 -0.223 0.000 2.083 396 L HA -0.237 4.100 4.340 -0.004 0.000 0.209 396 L C 1.966 178.791 176.870 -0.076 0.000 1.083 396 L CA 1.991 56.747 54.840 -0.139 0.000 0.752 396 L CB -0.807 41.218 42.059 -0.057 0.000 0.899 396 L HN 0.204 nan 8.230 nan 0.000 0.433 397 D N -1.229 119.135 120.400 -0.060 0.000 2.144 397 D HA -0.142 4.496 4.640 -0.004 0.000 0.200 397 D C 1.994 178.289 176.300 -0.008 0.000 0.978 397 D CA 1.775 55.767 54.000 -0.014 0.000 0.833 397 D CB -0.152 40.640 40.800 -0.014 0.000 0.961 397 D HN 0.377 nan 8.370 nan 0.000 0.470 398 T N 1.671 116.200 114.554 -0.042 0.000 2.759 398 T HA -0.151 4.197 4.350 -0.004 0.000 0.269 398 T C 1.931 176.620 174.700 -0.018 0.000 1.042 398 T CA 0.497 62.586 62.100 -0.019 0.000 1.140 398 T CB -0.275 68.580 68.868 -0.022 0.000 0.864 398 T HN 0.032 nan 8.240 nan 0.000 0.455 399 L N 1.583 122.763 121.223 -0.073 0.000 1.976 399 L HA -0.075 4.263 4.340 -0.004 0.000 0.209 399 L C 2.333 179.240 176.870 0.061 0.000 1.071 399 L CA 1.863 56.665 54.840 -0.064 0.000 0.746 399 L CB -0.818 41.165 42.059 -0.128 0.000 0.890 399 L HN 0.245 nan 8.230 nan 0.000 0.432 400 E N -0.592 119.667 120.200 0.098 0.000 2.130 400 E HA -0.274 4.074 4.350 -0.004 0.000 0.196 400 E C 1.810 178.487 176.600 0.127 0.000 0.998 400 E CA 1.517 57.996 56.400 0.132 0.000 0.806 400 E CB -0.218 29.558 29.700 0.125 0.000 0.738 400 E HN 0.593 nan 8.360 nan 0.000 0.459 401 D N 0.344 120.811 120.400 0.110 0.000 2.084 401 D HA -0.125 4.513 4.640 -0.004 0.000 0.194 401 D C 1.727 178.153 176.300 0.209 0.000 0.990 401 D CA 0.911 54.990 54.000 0.132 0.000 0.826 401 D CB -0.157 40.700 40.800 0.094 0.000 0.971 401 D HN 0.061 nan 8.370 nan 0.000 0.453 402 N N 0.411 119.243 118.700 0.220 0.000 2.166 402 N HA -0.156 4.582 4.740 -0.004 0.000 0.186 402 N C 1.793 177.611 175.510 0.513 0.000 1.019 402 N CA 0.489 53.768 53.050 0.381 0.000 0.856 402 N CB -0.216 38.497 38.487 0.377 0.000 0.993 402 N HN 0.105 nan 8.380 nan 0.000 0.426 403 R N 1.672 122.388 120.500 0.361 0.000 2.096 403 R HA -0.120 4.218 4.340 -0.004 0.000 0.240 403 R C 1.355 177.841 176.300 0.310 0.000 1.139 403 R CA 1.336 57.636 56.100 0.334 0.000 0.952 403 R CB -0.209 30.214 30.300 0.205 0.000 0.854 403 R HN 0.205 nan 8.270 nan 0.000 0.436 404 E N -0.785 119.562 120.200 0.246 0.000 2.150 404 E HA -0.196 4.152 4.350 -0.004 0.000 0.193 404 E C 1.623 178.342 176.600 0.198 0.000 0.985 404 E CA 0.867 57.378 56.400 0.184 0.000 0.814 404 E CB -0.518 29.267 29.700 0.142 0.000 0.752 404 E HN 0.439 nan 8.360 nan 0.000 0.466 405 W N 0.626 121.987 121.300 0.103 0.000 2.354 405 W HA -0.255 4.403 4.660 -0.004 0.000 0.315 405 W C 2.025 178.545 176.519 0.002 0.000 1.206 405 W CA 1.602 58.964 57.345 0.027 0.000 1.290 405 W CB -0.694 28.761 29.460 -0.008 0.000 1.152 405 W HN 0.045 nan 8.180 nan 0.000 0.489 406 Y N 0.769 121.264 120.300 0.325 0.000 2.181 406 Y HA -0.322 4.226 4.550 -0.003 0.000 0.288 406 Y C 2.733 178.605 175.900 -0.048 0.000 1.146 406 Y CA 2.413 60.581 58.100 0.113 0.000 1.164 406 Y CB -1.232 37.400 38.460 0.287 0.000 0.982 406 Y HN 0.078 nan 8.280 nan 0.000 0.515 407 Q N 0.622 120.529 119.800 0.177 0.000 2.002 407 Q HA -0.206 4.131 4.340 -0.004 0.000 0.204 407 Q C 2.364 178.351 176.000 -0.022 0.000 0.988 407 Q CA 2.746 58.601 55.803 0.087 0.000 0.843 407 Q CB -0.781 28.013 28.738 0.093 0.000 0.908 407 Q HN 0.442 nan 8.270 nan 0.000 0.420 408 S N -1.647 113.998 115.700 -0.091 0.000 2.465 408 S HA -0.127 4.341 4.470 -0.004 0.000 0.241 408 S C 1.777 176.240 174.600 -0.229 0.000 1.000 408 S CA 1.415 59.526 58.200 -0.149 0.000 0.964 408 S CB -0.709 62.385 63.200 -0.177 0.000 0.763 408 S HN 0.449 nan 8.310 nan 0.000 0.512 409 T N 1.973 116.332 114.554 -0.325 0.000 3.055 409 T HA 0.288 4.636 4.350 -0.004 0.000 0.265 409 T C 0.650 175.261 174.700 -0.148 0.000 1.111 409 T CA 0.165 62.052 62.100 -0.355 0.000 1.118 409 T CB -0.440 68.084 68.868 -0.574 0.000 0.909 409 T HN 0.453 nan 8.240 nan 0.000 0.501 410 I N 4.657 125.184 120.570 -0.071 0.000 2.578 410 I HA 0.094 4.262 4.170 -0.004 0.000 0.286 410 I C -1.594 174.507 176.117 -0.027 0.000 1.126 410 I CA -1.678 59.613 61.300 -0.015 0.000 1.380 410 I CB 0.272 38.283 38.000 0.018 0.000 1.408 410 I HN 0.063 nan 8.210 nan 0.000 0.532 411 P HA 0.200 nan 4.420 nan 0.000 0.273 411 P C -0.912 176.384 177.300 -0.007 0.000 1.250 411 P CA -0.257 62.832 63.100 -0.019 0.000 0.793 411 P CB 1.131 32.823 31.700 -0.014 0.000 1.011 412 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 412 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 412 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 412 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 412 Q HN 0.000 nan 8.270 nan 0.000 0.481