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 1oyn_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 0.000 174.700 174.700 0.000 0.000 1.109 86 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 86 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 87 E N 0.344 120.543 120.200 -0.000 0.000 2.106 87 E HA -0.224 4.123 4.350 -0.004 0.000 0.192 87 E C 1.885 178.485 176.600 -0.000 0.000 0.984 87 E CA 1.988 58.387 56.400 -0.000 0.000 0.806 87 E CB -0.142 29.557 29.700 -0.001 0.000 0.750 87 E HN 0.644 nan 8.360 nan 0.000 0.458 88 Q N 0.940 120.739 119.800 -0.002 0.000 2.030 88 Q HA -0.231 4.107 4.340 -0.004 0.000 0.204 88 Q C 2.020 178.019 176.000 -0.001 0.000 0.986 88 Q CA 2.025 57.827 55.803 -0.002 0.000 0.843 88 Q CB -0.527 28.208 28.738 -0.004 0.000 0.904 88 Q HN 0.327 nan 8.270 nan 0.000 0.420 89 E N 0.561 120.760 120.200 -0.001 0.000 2.051 89 E HA -0.240 4.108 4.350 -0.004 0.000 0.192 89 E C 1.342 177.943 176.600 0.002 0.000 0.991 89 E CA 1.454 57.854 56.400 0.001 0.000 0.799 89 E CB -0.112 29.590 29.700 0.002 0.000 0.748 89 E HN 0.424 nan 8.360 nan 0.000 0.449 90 D N -0.202 120.199 120.400 0.002 0.000 2.123 90 D HA -0.159 4.479 4.640 -0.004 0.000 0.196 90 D C 2.005 178.307 176.300 0.003 0.000 0.992 90 D CA 1.193 55.195 54.000 0.003 0.000 0.833 90 D CB -0.205 40.597 40.800 0.003 0.000 0.954 90 D HN 0.111 nan 8.370 nan 0.000 0.455 91 V N 0.804 120.720 119.914 0.004 0.000 2.307 91 V HA -0.194 3.924 4.120 -0.004 0.000 0.245 91 V C 2.419 178.516 176.094 0.005 0.000 1.045 91 V CA 1.079 63.383 62.300 0.006 0.000 1.024 91 V CB -0.521 31.306 31.823 0.007 0.000 0.651 91 V HN 0.156 nan 8.190 nan 0.000 0.449 92 L N 1.079 122.303 121.223 0.002 0.000 2.083 92 L HA -0.064 4.274 4.340 -0.004 0.000 0.209 92 L C 2.361 179.229 176.870 -0.003 0.000 1.083 92 L CA 2.308 57.148 54.840 -0.001 0.000 0.752 92 L CB -0.950 41.108 42.059 -0.003 0.000 0.899 92 L HN 0.220 nan 8.230 nan 0.000 0.433 93 A N -0.988 121.832 122.820 -0.001 0.000 1.968 93 A HA -0.175 4.143 4.320 -0.004 0.000 0.217 93 A C 2.318 179.898 177.584 -0.006 0.000 1.169 93 A CA 1.540 53.577 52.037 -0.000 0.000 0.638 93 A CB -0.462 18.540 19.000 0.004 0.000 0.812 93 A HN 0.391 nan 8.150 nan 0.000 0.446 94 K N 0.271 120.667 120.400 -0.006 0.000 2.026 94 K HA -0.117 4.201 4.320 -0.004 0.000 0.208 94 K C 1.951 178.535 176.600 -0.028 0.000 1.048 94 K CA 1.673 57.954 56.287 -0.011 0.000 0.929 94 K CB -0.151 32.347 32.500 -0.003 0.000 0.713 94 K HN 0.442 nan 8.250 nan 0.000 0.439 95 E N 0.443 120.626 120.200 -0.027 0.000 2.051 95 E HA -0.175 4.173 4.350 -0.004 0.000 0.192 95 E C 2.000 178.562 176.600 -0.064 0.000 0.991 95 E CA 1.091 57.457 56.400 -0.056 0.000 0.799 95 E CB -0.283 29.406 29.700 -0.019 0.000 0.748 95 E HN 0.340 nan 8.360 nan 0.000 0.449 96 L N 1.042 122.243 121.223 -0.036 0.000 2.549 96 L HA -0.144 4.194 4.340 -0.004 0.000 0.230 96 L C 2.097 178.953 176.870 -0.024 0.000 1.162 96 L CA 0.689 55.511 54.840 -0.029 0.000 0.834 96 L CB -0.336 41.715 42.059 -0.014 0.000 0.947 96 L HN 0.101 nan 8.230 nan 0.000 0.452 97 E N -0.127 120.056 120.200 -0.028 0.000 2.274 97 E HA -0.160 4.188 4.350 -0.004 0.000 0.194 97 E C 0.777 177.365 176.600 -0.019 0.000 0.996 97 E CA 0.651 57.041 56.400 -0.017 0.000 0.840 97 E CB 0.124 29.813 29.700 -0.019 0.000 0.772 97 E HN 0.465 nan 8.360 nan 0.000 0.491 98 D N 0.249 120.620 120.400 -0.049 0.000 2.325 98 D HA -0.038 4.600 4.640 -0.004 0.000 0.225 98 D C 1.565 177.863 176.300 -0.002 0.000 1.096 98 D CA 0.053 54.026 54.000 -0.046 0.000 0.844 98 D CB 0.518 41.239 40.800 -0.131 0.000 0.925 98 D HN -0.012 nan 8.370 nan 0.000 0.513 99 V N 1.400 121.322 119.914 0.014 0.000 2.439 99 V HA -0.252 3.866 4.120 -0.004 0.000 0.253 99 V C 1.156 177.355 176.094 0.175 0.000 1.074 99 V CA 1.687 64.015 62.300 0.048 0.000 1.076 99 V CB -0.156 31.673 31.823 0.010 0.000 0.664 99 V HN 0.207 nan 8.190 nan 0.000 0.461 100 N N -0.055 118.751 118.700 0.176 0.000 2.270 100 N HA 0.123 4.861 4.740 -0.004 0.000 0.198 100 N C 0.097 175.688 175.510 0.134 0.000 1.117 100 N CA 0.215 53.384 53.050 0.198 0.000 0.845 100 N CB 0.296 38.872 38.487 0.148 0.000 0.980 100 N HN 0.580 nan 8.380 nan 0.000 0.486 101 K N -0.177 120.296 120.400 0.122 0.000 2.203 101 K HA 0.203 4.521 4.320 -0.004 0.000 0.251 101 K C -0.591 176.117 176.600 0.180 0.000 0.944 101 K CA -0.716 55.652 56.287 0.134 0.000 0.829 101 K CB 1.963 34.510 32.500 0.077 0.000 1.125 101 K HN 0.049 nan 8.250 nan 0.000 0.430 102 W N 2.121 123.425 121.300 0.008 0.000 2.356 102 W HA 0.161 4.819 4.660 -0.004 0.000 0.311 102 W C 0.294 176.819 176.519 0.010 0.000 1.328 102 W CA 1.144 58.489 57.345 0.001 0.000 1.251 102 W CB 0.690 30.135 29.460 -0.025 0.000 1.280 102 W HN 0.970 nan 8.180 nan 0.000 0.524 103 G N 4.447 113.136 108.800 -0.184 0.000 2.148 103 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.157 103 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.157 103 G C -0.553 174.358 174.900 0.018 0.000 1.012 103 G CA -0.300 44.767 45.100 -0.054 0.000 0.677 103 G HN 0.582 nan 8.290 nan 0.000 0.506 104 L N 1.570 122.761 121.223 -0.055 0.000 2.543 104 L HA 0.340 4.678 4.340 -0.004 0.000 0.285 104 L C 0.937 177.847 176.870 0.067 0.000 1.236 104 L CA 0.285 55.090 54.840 -0.059 0.000 0.871 104 L CB -0.056 41.958 42.059 -0.074 0.000 1.121 104 L HN 0.355 nan 8.230 nan 0.000 0.501 105 H N 4.465 123.514 119.070 -0.037 0.000 2.970 105 H HA 0.048 4.602 4.556 -0.004 0.000 0.226 105 H C 1.269 176.560 175.328 -0.061 0.000 1.909 105 H CA -0.209 55.825 56.048 -0.023 0.000 1.388 105 H CB 0.374 30.130 29.762 -0.010 0.000 1.773 105 H HN 0.663 nan 8.280 nan 0.000 0.559 106 V N 1.411 121.307 119.914 -0.029 0.000 2.469 106 V HA -0.302 3.816 4.120 -0.004 0.000 0.251 106 V C 1.479 177.406 176.094 -0.278 0.000 1.064 106 V CA 1.804 63.990 62.300 -0.190 0.000 1.066 106 V CB -0.525 31.131 31.823 -0.277 0.000 0.667 106 V HN 0.528 nan 8.190 nan 0.000 0.461 107 F N 0.367 120.240 119.950 -0.129 0.000 2.206 107 F HA -0.010 4.514 4.527 -0.004 0.000 0.298 107 F C 2.569 178.302 175.800 -0.111 0.000 1.090 107 F CA 1.571 59.462 58.000 -0.181 0.000 1.323 107 F CB -0.503 38.331 39.000 -0.278 0.000 1.028 107 F HN 0.062 nan 8.300 nan 0.000 0.492 108 R N 0.153 120.712 120.500 0.098 0.000 2.075 108 R HA -0.089 4.249 4.340 -0.004 0.000 0.232 108 R C 2.259 178.574 176.300 0.026 0.000 1.126 108 R CA 1.441 57.575 56.100 0.058 0.000 0.963 108 R CB -0.656 29.697 30.300 0.088 0.000 0.858 108 R HN 0.302 nan 8.270 nan 0.000 0.435 109 I N 0.777 121.353 120.570 0.009 0.000 2.286 109 I HA -0.274 3.893 4.170 -0.004 0.000 0.248 109 I C 2.614 178.710 176.117 -0.035 0.000 1.115 109 I CA 1.155 62.443 61.300 -0.019 0.000 1.392 109 I CB -0.406 37.569 38.000 -0.041 0.000 1.065 109 I HN 0.193 nan 8.210 nan 0.000 0.418 110 A N 0.611 123.401 122.820 -0.050 0.000 1.858 110 A HA -0.244 4.074 4.320 -0.004 0.000 0.216 110 A C 2.198 179.768 177.584 -0.025 0.000 1.190 110 A CA 1.790 53.796 52.037 -0.052 0.000 0.617 110 A CB -0.654 18.308 19.000 -0.064 0.000 0.827 110 A HN 0.414 nan 8.150 nan 0.000 0.443 111 E N -0.142 120.053 120.200 -0.007 0.000 2.033 111 E HA -0.206 4.142 4.350 -0.004 0.000 0.199 111 E C 1.984 178.577 176.600 -0.010 0.000 1.011 111 E CA 1.533 57.930 56.400 -0.006 0.000 0.815 111 E CB -0.398 29.301 29.700 -0.001 0.000 0.755 111 E HN 0.617 nan 8.360 nan 0.000 0.451 112 L N 0.964 122.182 121.223 -0.008 0.000 2.127 112 L HA -0.141 4.197 4.340 -0.004 0.000 0.211 112 L C 2.393 179.254 176.870 -0.013 0.000 1.089 112 L CA 1.172 56.008 54.840 -0.008 0.000 0.757 112 L CB -0.499 41.558 42.059 -0.003 0.000 0.899 112 L HN 0.165 nan 8.230 nan 0.000 0.434 113 S N -0.497 115.191 115.700 -0.019 0.000 2.671 113 S HA 0.201 4.669 4.470 -0.004 0.000 0.220 113 S C 1.352 175.936 174.600 -0.025 0.000 0.951 113 S CA 0.173 58.359 58.200 -0.024 0.000 0.932 113 S CB 0.050 63.231 63.200 -0.032 0.000 0.777 113 S HN 0.526 nan 8.310 nan 0.000 0.508 114 G N 1.984 110.771 108.800 -0.021 0.000 2.246 114 G HA2 -0.350 3.608 3.960 -0.004 0.000 0.273 114 G HA3 -0.350 3.608 3.960 -0.004 0.000 0.273 114 G C 0.201 175.087 174.900 -0.023 0.000 1.055 114 G CA 0.102 45.189 45.100 -0.020 0.000 0.851 114 G HN 1.111 nan 8.290 nan 0.000 0.500 115 N N -1.330 117.355 118.700 -0.025 0.000 2.780 115 N HA -0.187 4.551 4.740 -0.004 0.000 0.247 115 N C 0.600 176.087 175.510 -0.039 0.000 1.076 115 N CA 1.635 54.667 53.050 -0.029 0.000 0.688 115 N CB -0.706 37.770 38.487 -0.019 0.000 0.957 115 N HN 0.796 nan 8.380 nan 0.000 0.551 116 R N -0.245 120.227 120.500 -0.047 0.000 2.772 116 R HA 0.191 4.528 4.340 -0.004 0.000 0.358 116 R C -1.795 174.463 176.300 -0.070 0.000 1.143 116 R CA -0.802 55.264 56.100 -0.057 0.000 1.153 116 R CB 0.903 31.172 30.300 -0.052 0.000 1.329 116 R HN 0.308 nan 8.270 nan 0.000 0.615 117 P HA -0.172 nan 4.420 nan 0.000 0.217 117 P C 1.334 178.568 177.300 -0.111 0.000 1.150 117 P CA 0.777 63.818 63.100 -0.099 0.000 0.832 117 P CB 0.389 32.013 31.700 -0.126 0.000 0.787 118 L N 0.063 121.205 121.223 -0.135 0.000 2.056 118 L HA -0.051 4.287 4.340 -0.004 0.000 0.207 118 L C 2.247 179.056 176.870 -0.102 0.000 1.078 118 L CA 2.234 56.986 54.840 -0.146 0.000 0.749 118 L CB -1.700 40.237 42.059 -0.203 0.000 0.901 118 L HN -0.103 nan 8.230 nan 0.000 0.433 119 T N -0.577 113.922 114.554 -0.091 0.000 2.737 119 T HA -0.150 4.198 4.350 -0.004 0.000 0.265 119 T C 1.949 176.621 174.700 -0.045 0.000 1.038 119 T CA 1.981 64.033 62.100 -0.079 0.000 1.144 119 T CB -0.552 68.265 68.868 -0.085 0.000 0.866 119 T HN 0.398 nan 8.240 nan 0.000 0.434 120 V N 0.251 120.141 119.914 -0.039 0.000 2.358 120 V HA -0.026 4.092 4.120 -0.004 0.000 0.246 120 V C 2.250 178.349 176.094 0.009 0.000 1.047 120 V CA 1.349 63.647 62.300 -0.004 0.000 1.035 120 V CB -1.023 30.790 31.823 -0.017 0.000 0.658 120 V HN 0.464 nan 8.190 nan 0.000 0.452 121 I N -0.693 119.860 120.570 -0.030 0.000 2.315 121 I HA -0.143 4.025 4.170 -0.004 0.000 0.248 121 I C 2.864 178.969 176.117 -0.020 0.000 1.117 121 I CA 1.613 62.888 61.300 -0.041 0.000 1.404 121 I CB -0.308 37.648 38.000 -0.073 0.000 1.071 121 I HN 0.265 nan 8.210 nan 0.000 0.419 122 M N -0.218 119.376 119.600 -0.009 0.000 2.099 122 M HA -0.238 4.240 4.480 -0.004 0.000 0.262 122 M C 2.473 178.809 176.300 0.061 0.000 1.067 122 M CA 1.917 57.231 55.300 0.024 0.000 1.124 122 M CB -1.323 31.239 32.600 -0.063 0.000 1.353 122 M HN 0.254 nan 8.290 nan 0.000 0.410 123 H N 0.171 119.193 119.070 -0.080 0.000 2.353 123 H HA -0.093 4.461 4.556 -0.004 0.000 0.300 123 H C 1.830 177.193 175.328 0.058 0.000 1.090 123 H CA 2.440 58.464 56.048 -0.039 0.000 1.327 123 H CB -0.174 29.556 29.762 -0.052 0.000 1.383 123 H HN 0.264 nan 8.280 nan 0.000 0.508 124 T N 0.569 115.149 114.554 0.042 0.000 2.607 124 T HA -0.176 4.171 4.350 -0.004 0.000 0.267 124 T C 2.241 176.914 174.700 -0.044 0.000 1.049 124 T CA 1.871 63.958 62.100 -0.021 0.000 1.162 124 T CB -0.402 68.454 68.868 -0.020 0.000 0.863 124 T HN 0.280 nan 8.240 nan 0.000 0.424 125 I N -0.073 120.464 120.570 -0.054 0.000 2.208 125 I HA -0.163 4.005 4.170 -0.004 0.000 0.245 125 I C 2.094 178.243 176.117 0.052 0.000 1.097 125 I CA 1.299 62.518 61.300 -0.136 0.000 1.363 125 I CB -0.371 37.501 38.000 -0.214 0.000 1.051 125 I HN 0.145 nan 8.210 nan 0.000 0.413 126 F N 1.251 121.153 119.950 -0.081 0.000 2.126 126 F HA -0.257 4.267 4.527 -0.004 0.000 0.299 126 F C 2.689 178.451 175.800 -0.063 0.000 1.096 126 F CA 1.593 59.574 58.000 -0.032 0.000 1.255 126 F CB -0.655 38.334 39.000 -0.019 0.000 0.997 126 F HN 0.129 nan 8.300 nan 0.000 0.479 127 Q N -0.626 119.187 119.800 0.022 0.000 2.049 127 Q HA -0.226 4.112 4.340 -0.004 0.000 0.198 127 Q C 2.097 178.095 176.000 -0.004 0.000 0.971 127 Q CA 1.479 57.260 55.803 -0.037 0.000 0.833 127 Q CB -0.429 28.240 28.738 -0.114 0.000 0.896 127 Q HN 0.243 nan 8.270 nan 0.000 0.434 128 E N 1.503 121.704 120.200 0.001 0.000 2.187 128 E HA -0.209 4.138 4.350 -0.004 0.000 0.199 128 E C 1.177 177.812 176.600 0.058 0.000 1.004 128 E CA 1.491 57.912 56.400 0.035 0.000 0.813 128 E CB 0.040 29.766 29.700 0.044 0.000 0.736 128 E HN 0.171 nan 8.360 nan 0.000 0.468 129 R N -0.313 120.212 120.500 0.042 0.000 2.393 129 R HA 0.096 4.433 4.340 -0.004 0.000 0.244 129 R C 0.032 176.331 176.300 -0.002 0.000 0.920 129 R CA 0.581 56.702 56.100 0.035 0.000 1.076 129 R CB 0.173 30.491 30.300 0.031 0.000 1.119 129 R HN 0.100 nan 8.270 nan 0.000 0.524 130 D N 0.312 120.712 120.400 -0.000 0.000 2.811 130 D HA -0.201 4.437 4.640 -0.004 0.000 0.231 130 D C 0.523 176.815 176.300 -0.014 0.000 1.157 130 D CA 0.479 54.476 54.000 -0.005 0.000 0.716 130 D CB -0.815 39.977 40.800 -0.014 0.000 1.077 130 D HN 0.277 nan 8.370 nan 0.000 0.428 131 L N -0.789 120.422 121.223 -0.020 0.000 2.141 131 L HA -0.144 4.193 4.340 -0.004 0.000 0.209 131 L C 2.328 179.290 176.870 0.153 0.000 1.094 131 L CA 0.721 55.563 54.840 0.003 0.000 0.763 131 L CB -0.283 41.582 42.059 -0.324 0.000 0.908 131 L HN 0.225 nan 8.230 nan 0.000 0.437 132 L N -0.078 121.254 121.223 0.181 0.000 2.046 132 L HA -0.225 4.113 4.340 -0.004 0.000 0.208 132 L C 2.597 179.546 176.870 0.132 0.000 1.077 132 L CA 1.659 56.631 54.840 0.219 0.000 0.747 132 L CB -0.651 41.519 42.059 0.185 0.000 0.896 132 L HN 0.189 nan 8.230 nan 0.000 0.432 133 K N -0.703 119.734 120.400 0.061 0.000 2.031 133 K HA -0.132 4.186 4.320 -0.004 0.000 0.205 133 K C 2.085 178.659 176.600 -0.043 0.000 1.049 133 K CA 1.654 57.950 56.287 0.014 0.000 0.939 133 K CB -0.122 32.375 32.500 -0.005 0.000 0.717 133 K HN 0.195 nan 8.250 nan 0.000 0.438 134 T N 0.522 114.998 114.554 -0.129 0.000 2.684 134 T HA -0.138 4.210 4.350 -0.004 0.000 0.267 134 T C 1.020 175.451 174.700 -0.449 0.000 1.036 134 T CA 1.546 63.426 62.100 -0.366 0.000 1.148 134 T CB -0.205 68.284 68.868 -0.632 0.000 0.863 134 T HN 0.184 nan 8.240 nan 0.000 0.436 135 F N 0.893 120.868 119.950 0.042 0.000 2.641 135 F HA 0.400 4.925 4.527 -0.003 0.000 0.302 135 F C 0.682 176.525 175.800 0.072 0.000 1.098 135 F CA -0.696 57.343 58.000 0.064 0.000 1.318 135 F CB -0.409 38.651 39.000 0.099 0.000 1.035 135 F HN -0.094 nan 8.300 nan 0.000 0.551 136 K N 1.511 122.007 120.400 0.160 0.000 4.040 136 K HA -0.204 4.114 4.320 -0.004 0.000 0.279 136 K C -0.593 176.094 176.600 0.146 0.000 0.890 136 K CA 0.350 56.711 56.287 0.123 0.000 0.782 136 K CB -1.545 31.009 32.500 0.090 0.000 1.613 136 K HN 0.350 nan 8.250 nan 0.000 0.440 137 I N 2.914 123.585 120.570 0.168 0.000 2.306 137 I HA 0.173 4.341 4.170 -0.004 0.000 0.288 137 I C -1.561 174.622 176.117 0.109 0.000 1.036 137 I CA -2.369 59.017 61.300 0.143 0.000 1.221 137 I CB 0.775 38.894 38.000 0.199 0.000 1.385 137 I HN 0.062 nan 8.210 nan 0.000 0.472 138 P HA -0.081 nan 4.420 nan 0.000 0.262 138 P C 0.901 178.243 177.300 0.071 0.000 1.182 138 P CA 0.246 63.384 63.100 0.063 0.000 0.761 138 P CB 1.566 33.292 31.700 0.042 0.000 0.795 139 V N 3.649 123.614 119.914 0.085 0.000 2.287 139 V HA -0.254 3.864 4.120 -0.004 0.000 0.248 139 V C 2.135 178.251 176.094 0.038 0.000 1.053 139 V CA 2.649 65.014 62.300 0.107 0.000 1.027 139 V CB -0.979 30.924 31.823 0.133 0.000 0.646 139 V HN 0.687 nan 8.190 nan 0.000 0.447 140 D N -1.608 118.803 120.400 0.019 0.000 2.149 140 D HA -0.225 4.413 4.640 -0.004 0.000 0.198 140 D C 1.891 178.189 176.300 -0.003 0.000 0.990 140 D CA 1.972 55.969 54.000 -0.005 0.000 0.839 140 D CB -0.653 40.149 40.800 0.003 0.000 0.948 140 D HN 0.498 nan 8.370 nan 0.000 0.460 141 T N 0.863 115.424 114.554 0.010 0.000 2.857 141 T HA -0.071 4.277 4.350 -0.004 0.000 0.266 141 T C 1.885 176.592 174.700 0.010 0.000 1.048 141 T CA 0.475 62.581 62.100 0.010 0.000 1.139 141 T CB -0.193 68.675 68.868 0.001 0.000 0.874 141 T HN 0.049 nan 8.240 nan 0.000 0.455 142 L N 1.074 122.298 121.223 0.001 0.000 2.027 142 L HA 0.152 4.490 4.340 -0.004 0.000 0.206 142 L C 2.087 178.940 176.870 -0.029 0.000 1.074 142 L CA 1.477 56.304 54.840 -0.021 0.000 0.745 142 L CB -0.559 41.496 42.059 -0.006 0.000 0.898 142 L HN 0.240 nan 8.230 nan 0.000 0.433 143 I N -1.084 119.440 120.570 -0.077 0.000 2.226 143 I HA -0.282 3.886 4.170 -0.004 0.000 0.245 143 I C 2.164 178.241 176.117 -0.066 0.000 1.100 143 I CA 1.548 62.772 61.300 -0.128 0.000 1.374 143 I CB -0.697 37.190 38.000 -0.189 0.000 1.057 143 I HN 0.271 nan 8.210 nan 0.000 0.413 144 T N 0.016 114.556 114.554 -0.024 0.000 2.708 144 T HA -0.253 4.095 4.350 -0.004 0.000 0.266 144 T C 1.788 176.497 174.700 0.014 0.000 1.037 144 T CA 1.602 63.700 62.100 -0.002 0.000 1.146 144 T CB -0.462 68.418 68.868 0.019 0.000 0.865 144 T HN 0.352 nan 8.240 nan 0.000 0.435 145 Y N 1.802 122.065 120.300 -0.062 0.000 2.145 145 Y HA -0.046 4.501 4.550 -0.005 0.000 0.286 145 Y C 2.030 177.899 175.900 -0.052 0.000 1.145 145 Y CA 1.064 59.132 58.100 -0.054 0.000 1.148 145 Y CB -0.556 37.859 38.460 -0.075 0.000 0.981 145 Y HN 0.107 nan 8.280 nan 0.000 0.507 146 L N -0.489 120.670 121.223 -0.107 0.000 2.042 146 L HA -0.307 4.031 4.340 -0.004 0.000 0.210 146 L C 2.530 179.289 176.870 -0.184 0.000 1.076 146 L CA 1.896 56.629 54.840 -0.178 0.000 0.749 146 L CB -0.617 41.379 42.059 -0.104 0.000 0.893 146 L HN 0.341 nan 8.230 nan 0.000 0.432 147 M N -1.128 118.395 119.600 -0.128 0.000 2.159 147 M HA -0.159 4.319 4.480 -0.004 0.000 0.263 147 M C 2.261 178.515 176.300 -0.076 0.000 1.063 147 M CA 1.724 56.972 55.300 -0.087 0.000 1.110 147 M CB -0.681 31.881 32.600 -0.063 0.000 1.374 147 M HN 0.238 nan 8.290 nan 0.000 0.411 148 T N 1.316 115.796 114.554 -0.124 0.000 2.701 148 T HA -0.130 4.218 4.350 -0.004 0.000 0.263 148 T C 1.729 176.375 174.700 -0.090 0.000 1.040 148 T CA 1.232 63.283 62.100 -0.081 0.000 1.147 148 T CB -0.336 68.447 68.868 -0.142 0.000 0.865 148 T HN 0.239 nan 8.240 nan 0.000 0.426 149 L N 1.426 122.429 121.223 -0.366 0.000 2.012 149 L HA -0.061 4.277 4.340 -0.004 0.000 0.210 149 L C 2.446 179.343 176.870 0.045 0.000 1.073 149 L CA 2.025 56.690 54.840 -0.291 0.000 0.748 149 L CB -0.669 41.096 42.059 -0.490 0.000 0.891 149 L HN 0.284 nan 8.230 nan 0.000 0.431 150 E N -0.894 119.320 120.200 0.024 0.000 2.118 150 E HA -0.255 4.093 4.350 -0.004 0.000 0.195 150 E C 1.622 178.316 176.600 0.156 0.000 0.992 150 E CA 1.463 57.929 56.400 0.111 0.000 0.804 150 E CB -0.058 29.633 29.700 -0.015 0.000 0.741 150 E HN 0.547 nan 8.360 nan 0.000 0.458 151 D N -0.625 119.836 120.400 0.102 0.000 2.264 151 D HA -0.112 4.525 4.640 -0.004 0.000 0.208 151 D C 0.955 177.262 176.300 0.011 0.000 0.966 151 D CA 0.922 54.954 54.000 0.054 0.000 0.864 151 D CB -0.117 40.696 40.800 0.022 0.000 0.933 151 D HN 0.366 nan 8.370 nan 0.000 0.499 152 H N -1.673 117.407 119.070 0.016 0.000 2.526 152 H HA 0.145 4.698 4.556 -0.004 0.000 0.274 152 H C -0.347 174.992 175.328 0.018 0.000 0.999 152 H CA -0.028 56.017 56.048 -0.004 0.000 1.157 152 H CB -0.154 29.562 29.762 -0.076 0.000 1.407 152 H HN 0.109 nan 8.280 nan 0.000 0.568 153 Y N 0.429 120.831 120.300 0.170 0.000 2.310 153 Y HA 0.172 4.721 4.550 -0.002 0.000 0.326 153 Y C 0.202 176.271 175.900 0.282 0.000 1.151 153 Y CA -0.811 57.402 58.100 0.187 0.000 1.195 153 Y CB 0.568 39.068 38.460 0.066 0.000 1.210 153 Y HN 0.201 nan 8.280 nan 0.000 0.483 154 H N 2.146 121.325 119.070 0.181 0.000 2.864 154 H HA 0.256 4.809 4.556 -0.005 0.000 0.281 154 H C 0.710 176.106 175.328 0.114 0.000 1.093 154 H CA -0.189 55.932 56.048 0.120 0.000 1.453 154 H CB 1.140 30.974 29.762 0.120 0.000 1.462 154 H HN 0.846 nan 8.280 nan 0.000 0.480 155 A N 3.302 126.218 122.820 0.159 0.000 2.019 155 A HA -0.160 4.157 4.320 -0.004 0.000 0.219 155 A C 1.734 179.377 177.584 0.098 0.000 1.164 155 A CA 1.516 53.614 52.037 0.101 0.000 0.644 155 A CB -0.122 18.906 19.000 0.047 0.000 0.805 155 A HN 0.813 nan 8.150 nan 0.000 0.449 156 D N -0.725 119.742 120.400 0.112 0.000 2.340 156 D HA 0.058 4.696 4.640 -0.004 0.000 0.220 156 D C 0.041 176.419 176.300 0.130 0.000 1.039 156 D CA 0.103 54.163 54.000 0.098 0.000 0.866 156 D CB -0.232 40.614 40.800 0.077 0.000 0.913 156 D HN 0.149 nan 8.370 nan 0.000 0.523 157 V N 1.610 121.630 119.914 0.176 0.000 2.406 157 V HA 0.327 4.445 4.120 -0.004 0.000 0.272 157 V C 1.576 177.755 176.094 0.140 0.000 1.043 157 V CA -0.148 62.257 62.300 0.174 0.000 0.915 157 V CB 0.976 32.926 31.823 0.211 0.000 0.988 157 V HN 0.204 nan 8.190 nan 0.000 0.466 158 A N 4.494 127.389 122.820 0.125 0.000 1.883 158 A HA -0.194 4.123 4.320 -0.004 0.000 0.217 158 A C 1.828 179.493 177.584 0.134 0.000 1.186 158 A CA 2.067 54.170 52.037 0.110 0.000 0.624 158 A CB -0.396 18.658 19.000 0.088 0.000 0.822 158 A HN 0.914 nan 8.150 nan 0.000 0.444 159 Y N -0.961 119.334 120.300 -0.007 0.000 2.351 159 Y HA 0.181 4.729 4.550 -0.004 0.000 0.291 159 Y C 0.824 176.597 175.900 -0.211 0.000 1.153 159 Y CA 0.613 58.650 58.100 -0.105 0.000 1.193 159 Y CB 0.132 38.400 38.460 -0.320 0.000 1.187 159 Y HN 0.373 nan 8.280 nan 0.000 0.524 160 H N 2.108 121.181 119.070 0.004 0.000 3.220 160 H HA 0.167 4.721 4.556 -0.003 0.000 0.225 160 H C -0.726 174.632 175.328 0.050 0.000 1.869 160 H CA -0.012 55.950 56.048 -0.143 0.000 1.428 160 H CB -1.037 28.377 29.762 -0.581 0.000 1.792 160 H HN 0.411 nan 8.280 nan 0.000 0.595 161 N N -0.725 118.046 118.700 0.119 0.000 3.100 161 N HA 0.043 4.781 4.740 -0.004 0.000 0.344 161 N C 1.046 176.474 175.510 -0.135 0.000 1.413 161 N CA -0.951 52.202 53.050 0.173 0.000 0.752 161 N CB 0.352 38.904 38.487 0.109 0.000 1.519 161 N HN 0.136 nan 8.380 nan 0.000 0.620 162 N N 0.098 118.662 118.700 -0.227 0.000 2.289 162 N HA -0.124 4.613 4.740 -0.004 0.000 0.184 162 N C 1.140 176.431 175.510 -0.366 0.000 1.016 162 N CA 1.126 53.858 53.050 -0.529 0.000 0.872 162 N CB -0.421 37.922 38.487 -0.240 0.000 0.973 162 N HN 0.662 nan 8.380 nan 0.000 0.433 163 I N 0.536 120.990 120.570 -0.194 0.000 2.233 163 I HA -0.218 3.950 4.170 -0.004 0.000 0.243 163 I C 2.662 178.725 176.117 -0.090 0.000 1.093 163 I CA 1.347 62.557 61.300 -0.151 0.000 1.380 163 I CB -0.632 37.282 38.000 -0.143 0.000 1.067 163 I HN 0.163 nan 8.210 nan 0.000 0.413 164 H N 1.781 120.733 119.070 -0.196 0.000 2.319 164 H HA -0.177 4.376 4.556 -0.004 0.000 0.299 164 H C 2.151 177.282 175.328 -0.329 0.000 1.092 164 H CA 1.936 57.729 56.048 -0.424 0.000 1.302 164 H CB -0.150 29.241 29.762 -0.619 0.000 1.373 164 H HN 0.280 nan 8.280 nan 0.000 0.497 165 A N 1.025 123.548 122.820 -0.495 0.000 1.883 165 A HA -0.114 4.203 4.320 -0.004 0.000 0.217 165 A C 2.701 180.063 177.584 -0.369 0.000 1.186 165 A CA 2.176 53.909 52.037 -0.506 0.000 0.624 165 A CB -1.514 16.974 19.000 -0.854 0.000 0.822 165 A HN 0.675 nan 8.150 nan 0.000 0.444 166 A N -0.255 122.367 122.820 -0.330 0.000 1.933 166 A HA -0.198 4.119 4.320 -0.004 0.000 0.218 166 A C 1.844 179.298 177.584 -0.217 0.000 1.175 166 A CA 2.216 54.116 52.037 -0.229 0.000 0.628 166 A CB -0.708 18.172 19.000 -0.199 0.000 0.814 166 A HN 0.561 nan 8.150 nan 0.000 0.444 167 D N -0.465 119.781 120.400 -0.256 0.000 2.117 167 D HA -0.121 4.517 4.640 -0.004 0.000 0.197 167 D C 1.760 177.872 176.300 -0.313 0.000 0.987 167 D CA 1.615 55.458 54.000 -0.262 0.000 0.829 167 D CB -0.096 40.538 40.800 -0.276 0.000 0.961 167 D HN 0.152 nan 8.370 nan 0.000 0.460 168 V N -0.247 119.426 119.914 -0.401 0.000 2.427 168 V HA -0.160 3.958 4.120 -0.004 0.000 0.248 168 V C 2.586 178.558 176.094 -0.203 0.000 1.051 168 V CA 1.016 63.106 62.300 -0.351 0.000 1.048 168 V CB -0.207 31.317 31.823 -0.498 0.000 0.666 168 V HN 0.143 nan 8.190 nan 0.000 0.456 169 V N -0.234 119.583 119.914 -0.163 0.000 2.295 169 V HA -0.274 3.843 4.120 -0.004 0.000 0.246 169 V C 2.523 178.615 176.094 -0.004 0.000 1.049 169 V CA 2.221 64.484 62.300 -0.062 0.000 1.024 169 V CB -0.572 31.220 31.823 -0.051 0.000 0.648 169 V HN 0.546 nan 8.190 nan 0.000 0.447 170 Q N -0.151 119.623 119.800 -0.043 0.000 2.079 170 Q HA -0.160 4.178 4.340 -0.004 0.000 0.200 170 Q C 2.402 178.449 176.000 0.079 0.000 0.974 170 Q CA 2.069 57.883 55.803 0.019 0.000 0.840 170 Q CB -0.126 28.580 28.738 -0.053 0.000 0.898 170 Q HN 0.643 nan 8.270 nan 0.000 0.430 171 S N 0.016 115.691 115.700 -0.040 0.000 2.368 171 S HA -0.099 4.369 4.470 -0.004 0.000 0.225 171 S C 1.964 176.688 174.600 0.207 0.000 1.030 171 S CA 1.623 59.834 58.200 0.018 0.000 0.999 171 S CB -0.352 62.751 63.200 -0.163 0.000 0.844 171 S HN 0.446 nan 8.310 nan 0.000 0.459 172 T N 0.597 115.204 114.554 0.088 0.000 2.821 172 T HA -0.128 4.220 4.350 -0.004 0.000 0.267 172 T C 1.704 176.480 174.700 0.127 0.000 1.046 172 T CA 1.620 63.759 62.100 0.065 0.000 1.139 172 T CB -0.396 68.470 68.868 -0.002 0.000 0.871 172 T HN 0.610 nan 8.240 nan 0.000 0.454 173 H N 0.815 119.925 119.070 0.067 0.000 2.387 173 H HA -0.011 4.542 4.556 -0.004 0.000 0.299 173 H C 1.907 177.307 175.328 0.120 0.000 1.099 173 H CA 1.370 57.466 56.048 0.080 0.000 1.315 173 H CB -0.470 29.332 29.762 0.067 0.000 1.380 173 H HN 0.155 nan 8.280 nan 0.000 0.513 174 V N 0.476 120.425 119.914 0.058 0.000 2.346 174 V HA -0.170 3.948 4.120 -0.004 0.000 0.244 174 V C 2.630 178.786 176.094 0.102 0.000 1.037 174 V CA 1.569 63.910 62.300 0.069 0.000 1.029 174 V CB -0.504 31.538 31.823 0.365 0.000 0.663 174 V HN 0.404 nan 8.190 nan 0.000 0.454 175 L N -0.634 120.695 121.223 0.176 0.000 2.191 175 L HA -0.160 4.177 4.340 -0.004 0.000 0.212 175 L C 2.329 179.318 176.870 0.199 0.000 1.103 175 L CA 1.269 56.220 54.840 0.184 0.000 0.769 175 L CB -0.531 41.586 42.059 0.097 0.000 0.908 175 L HN 0.306 nan 8.230 nan 0.000 0.438 176 L N -1.008 120.287 121.223 0.122 0.000 2.201 176 L HA -0.123 4.215 4.340 -0.004 0.000 0.212 176 L C 2.177 179.118 176.870 0.118 0.000 1.105 176 L CA 0.773 55.695 54.840 0.136 0.000 0.775 176 L CB -0.161 41.947 42.059 0.082 0.000 0.913 176 L HN 0.157 nan 8.230 nan 0.000 0.440 177 S N -1.654 114.067 115.700 0.034 0.000 2.575 177 S HA -0.011 4.457 4.470 -0.004 0.000 0.215 177 S C 0.899 175.522 174.600 0.038 0.000 0.966 177 S CA -0.024 58.182 58.200 0.010 0.000 0.911 177 S CB -0.121 63.034 63.200 -0.075 0.000 0.780 177 S HN 0.346 nan 8.310 nan 0.000 0.514 178 T N 3.037 117.639 114.554 0.080 0.000 2.937 178 T HA 0.068 4.416 4.350 -0.004 0.000 0.316 178 T C -1.635 173.086 174.700 0.036 0.000 1.079 178 T CA -1.276 60.865 62.100 0.068 0.000 1.131 178 T CB 0.610 69.550 68.868 0.121 0.000 1.000 178 T HN -0.003 nan 8.240 nan 0.000 0.549 179 P HA -0.083 nan 4.420 nan 0.000 0.214 179 P C 1.253 178.539 177.300 -0.024 0.000 1.163 179 P CA 1.605 64.700 63.100 -0.008 0.000 0.889 179 P CB -0.113 31.579 31.700 -0.014 0.000 0.790 180 A N -1.302 121.494 122.820 -0.040 0.000 2.186 180 A HA -0.115 4.203 4.320 -0.004 0.000 0.219 180 A C 1.773 179.307 177.584 -0.084 0.000 1.159 180 A CA 1.262 53.256 52.037 -0.072 0.000 0.680 180 A CB -1.362 17.574 19.000 -0.107 0.000 0.787 180 A HN 0.195 nan 8.150 nan 0.000 0.467 181 L N -0.875 120.320 121.223 -0.046 0.000 2.857 181 L HA 0.194 4.532 4.340 -0.004 0.000 0.249 181 L C 0.505 177.342 176.870 -0.055 0.000 1.172 181 L CA -0.342 54.462 54.840 -0.061 0.000 0.980 181 L CB 0.086 42.199 42.059 0.090 0.000 1.299 181 L HN 0.343 nan 8.230 nan 0.000 0.535 182 E N 1.373 121.550 120.200 -0.038 0.000 2.558 182 E HA 0.054 4.402 4.350 -0.004 0.000 0.255 182 E C 1.195 177.766 176.600 -0.049 0.000 0.968 182 E CA 0.738 57.123 56.400 -0.024 0.000 0.939 182 E CB 0.507 30.193 29.700 -0.023 0.000 0.921 182 E HN 0.331 nan 8.360 nan 0.000 0.477 183 A N 2.742 125.548 122.820 -0.024 0.000 2.910 183 A HA -0.262 4.056 4.320 -0.004 0.000 0.267 183 A C 1.217 178.753 177.584 -0.080 0.000 1.310 183 A CA 1.255 53.273 52.037 -0.032 0.000 0.934 183 A CB -2.026 16.954 19.000 -0.032 0.000 1.057 183 A HN 0.467 nan 8.150 nan 0.000 0.742 184 V N -1.622 118.193 119.914 -0.166 0.000 2.283 184 V HA 0.032 4.150 4.120 -0.004 0.000 0.243 184 V C 1.369 177.246 176.094 -0.363 0.000 1.039 184 V CA 1.900 63.987 62.300 -0.355 0.000 1.016 184 V CB -0.486 30.947 31.823 -0.650 0.000 0.650 184 V HN 0.524 nan 8.190 nan 0.000 0.449 185 F N 1.041 121.006 119.950 0.024 0.000 2.375 185 F HA 0.432 4.958 4.527 -0.003 0.000 0.333 185 F C 1.092 176.918 175.800 0.044 0.000 1.104 185 F CA -0.864 57.159 58.000 0.037 0.000 1.149 185 F CB 0.351 39.379 39.000 0.047 0.000 1.190 185 F HN 0.045 nan 8.300 nan 0.000 0.533 186 T N -2.103 112.607 114.554 0.260 0.000 2.788 186 T HA 0.105 4.453 4.350 -0.004 0.000 0.287 186 T C 0.852 175.667 174.700 0.192 0.000 1.007 186 T CA -0.734 61.470 62.100 0.173 0.000 1.005 186 T CB 0.759 69.719 68.868 0.153 0.000 1.012 186 T HN 0.533 nan 8.240 nan 0.000 0.530 187 D N -0.192 120.308 120.400 0.165 0.000 2.144 187 D HA -0.085 4.553 4.640 -0.004 0.000 0.199 187 D C 1.907 178.472 176.300 0.441 0.000 0.984 187 D CA 0.765 54.896 54.000 0.219 0.000 0.834 187 D CB -0.107 40.706 40.800 0.023 0.000 0.955 187 D HN 0.381 nan 8.370 nan 0.000 0.465 188 L N 1.529 123.015 121.223 0.438 0.000 2.027 188 L HA -0.141 4.197 4.340 -0.004 0.000 0.206 188 L C 1.971 178.891 176.870 0.084 0.000 1.074 188 L CA 1.724 56.724 54.840 0.267 0.000 0.745 188 L CB -0.392 41.783 42.059 0.193 0.000 0.898 188 L HN -0.080 nan 8.230 nan 0.000 0.433 189 E N -0.525 119.747 120.200 0.121 0.000 2.150 189 E HA -0.205 4.142 4.350 -0.004 0.000 0.193 189 E C 2.284 178.882 176.600 -0.003 0.000 0.985 189 E CA 1.446 57.883 56.400 0.062 0.000 0.814 189 E CB -0.187 29.592 29.700 0.131 0.000 0.752 189 E HN 0.549 nan 8.360 nan 0.000 0.466 190 I N 0.711 121.316 120.570 0.060 0.000 2.252 190 I HA -0.238 3.929 4.170 -0.004 0.000 0.245 190 I C 2.365 178.499 176.117 0.030 0.000 1.102 190 I CA 0.482 61.806 61.300 0.039 0.000 1.385 190 I CB -0.062 38.000 38.000 0.103 0.000 1.064 190 I HN 0.148 nan 8.210 nan 0.000 0.414 191 L N 1.122 122.361 121.223 0.027 0.000 2.046 191 L HA -0.145 4.193 4.340 -0.004 0.000 0.208 191 L C 2.536 179.443 176.870 0.062 0.000 1.077 191 L CA 2.138 56.962 54.840 -0.026 0.000 0.747 191 L CB -0.806 41.110 42.059 -0.238 0.000 0.896 191 L HN 0.182 nan 8.230 nan 0.000 0.432 192 A N -0.494 122.334 122.820 0.014 0.000 1.902 192 A HA -0.096 4.222 4.320 -0.004 0.000 0.217 192 A C 2.436 180.091 177.584 0.119 0.000 1.181 192 A CA 1.826 53.906 52.037 0.072 0.000 0.623 192 A CB -1.173 17.838 19.000 0.019 0.000 0.818 192 A HN 0.565 nan 8.150 nan 0.000 0.443 193 A N -0.442 122.399 122.820 0.034 0.000 1.969 193 A HA 0.011 4.329 4.320 -0.004 0.000 0.218 193 A C 2.103 179.721 177.584 0.058 0.000 1.169 193 A CA 1.397 53.437 52.037 0.004 0.000 0.635 193 A CB -0.486 18.457 19.000 -0.093 0.000 0.810 193 A HN 0.503 nan 8.150 nan 0.000 0.445 194 I N -2.260 118.378 120.570 0.114 0.000 2.277 194 I HA -0.135 4.033 4.170 -0.004 0.000 0.243 194 I C 2.307 178.571 176.117 0.244 0.000 1.094 194 I CA 1.127 62.526 61.300 0.166 0.000 1.393 194 I CB -0.315 37.799 38.000 0.189 0.000 1.078 194 I HN 0.409 nan 8.210 nan 0.000 0.417 195 F N 2.054 122.111 119.950 0.178 0.000 2.102 195 F HA -0.239 4.285 4.527 -0.005 0.000 0.298 195 F C 2.529 178.409 175.800 0.134 0.000 1.105 195 F CA 1.485 59.616 58.000 0.218 0.000 1.239 195 F CB -0.460 38.707 39.000 0.279 0.000 0.991 195 F HN 0.007 nan 8.300 nan 0.000 0.474 196 A N -0.439 122.490 122.820 0.183 0.000 1.892 196 A HA -0.243 4.075 4.320 -0.004 0.000 0.218 196 A C 2.380 179.962 177.584 -0.004 0.000 1.188 196 A CA 2.371 54.440 52.037 0.054 0.000 0.631 196 A CB -1.400 17.656 19.000 0.093 0.000 0.822 196 A HN 0.459 nan 8.150 nan 0.000 0.447 197 S N -0.344 115.358 115.700 0.003 0.000 2.368 197 S HA -0.055 4.412 4.470 -0.004 0.000 0.225 197 S C 2.270 176.895 174.600 0.042 0.000 1.030 197 S CA 1.236 59.421 58.200 -0.026 0.000 0.999 197 S CB -0.477 62.688 63.200 -0.057 0.000 0.844 197 S HN 0.836 nan 8.310 nan 0.000 0.459 198 A N 1.485 124.287 122.820 -0.030 0.000 1.969 198 A HA 0.015 4.332 4.320 -0.004 0.000 0.218 198 A C 2.025 179.581 177.584 -0.047 0.000 1.169 198 A CA 1.359 53.358 52.037 -0.062 0.000 0.635 198 A CB -0.633 18.325 19.000 -0.070 0.000 0.810 198 A HN 0.700 nan 8.150 nan 0.000 0.445 199 I N -3.724 116.743 120.570 -0.173 0.000 4.018 199 I HA 0.096 4.263 4.170 -0.004 0.000 0.337 199 I C 1.888 177.923 176.117 -0.137 0.000 1.327 199 I CA 0.610 61.795 61.300 -0.191 0.000 1.100 199 I CB -0.498 37.237 38.000 -0.441 0.000 1.025 199 I HN 0.457 nan 8.210 nan 0.000 0.396 200 H N 1.111 120.110 119.070 -0.119 0.000 2.492 200 H HA -0.171 4.383 4.556 -0.004 0.000 0.296 200 H C 0.045 175.190 175.328 -0.304 0.000 1.095 200 H CA 1.764 57.747 56.048 -0.108 0.000 1.281 200 H CB -0.203 29.530 29.762 -0.049 0.000 1.374 200 H HN 0.427 nan 8.280 nan 0.000 0.545 201 D N 0.964 120.802 120.400 -0.936 0.000 2.620 201 D HA 0.131 4.769 4.640 -0.004 0.000 0.260 201 D C -0.128 175.735 176.300 -0.728 0.000 1.367 201 D CA -0.293 53.017 54.000 -1.151 0.000 0.805 201 D CB 0.809 41.316 40.800 -0.488 0.000 1.096 201 D HN 0.111 nan 8.370 nan 0.000 0.488 202 V N 1.402 120.917 119.914 -0.665 0.000 2.763 202 V HA -0.031 4.086 4.120 -0.004 0.000 0.306 202 V C 0.701 176.592 176.094 -0.339 0.000 1.059 202 V CA 0.807 62.550 62.300 -0.928 0.000 1.138 202 V CB 0.798 32.258 31.823 -0.606 0.000 0.940 202 V HN 0.383 nan 8.190 nan 0.000 0.489 203 D N 2.857 123.044 120.400 -0.355 0.000 2.870 203 D HA -0.221 4.417 4.640 -0.004 0.000 0.228 203 D C 0.054 176.276 176.300 -0.131 0.000 1.147 203 D CA 1.205 55.186 54.000 -0.030 0.000 0.757 203 D CB -1.399 39.485 40.800 0.140 0.000 1.091 203 D HN 0.852 nan 8.370 nan 0.000 0.429 204 H N 0.012 118.906 119.070 -0.293 0.000 2.848 204 H HA 0.186 4.741 4.556 -0.002 0.000 0.317 204 H C -1.546 173.495 175.328 -0.478 0.000 1.046 204 H CA -0.748 55.201 56.048 -0.164 0.000 1.470 204 H CB 1.353 31.089 29.762 -0.043 0.000 1.483 204 H HN 0.124 nan 8.280 nan 0.000 0.548 205 P HA 0.073 nan 4.420 nan 0.000 0.249 205 P C 0.715 178.078 177.300 0.106 0.000 1.229 205 P CA 1.186 64.256 63.100 -0.050 0.000 0.788 205 P CB 0.552 32.230 31.700 -0.036 0.000 1.072 206 G N -0.301 108.696 108.800 0.328 0.000 2.176 206 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.253 206 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.253 206 G C 0.083 175.038 174.900 0.092 0.000 0.979 206 G CA 0.142 45.373 45.100 0.218 0.000 0.641 206 G HN 0.578 nan 8.290 nan 0.000 0.530 207 V N -1.404 118.509 119.914 -0.000 0.000 3.001 207 V HA 0.954 5.072 4.120 -0.004 0.000 0.314 207 V C 0.561 176.609 176.094 -0.078 0.000 1.099 207 V CA -0.021 62.163 62.300 -0.193 0.000 0.989 207 V CB 1.600 33.063 31.823 -0.601 0.000 1.040 207 V HN 1.443 nan 8.190 nan 0.000 0.434 208 S N 1.786 117.441 115.700 -0.074 0.000 2.614 208 S HA 0.263 4.731 4.470 -0.004 0.000 0.265 208 S C 0.824 175.433 174.600 0.016 0.000 1.303 208 S CA -0.073 58.112 58.200 -0.026 0.000 1.000 208 S CB 0.557 63.725 63.200 -0.054 0.000 0.935 208 S HN 0.824 nan 8.310 nan 0.000 0.551 209 N N 0.905 119.602 118.700 -0.005 0.000 2.061 209 N HA -0.169 4.569 4.740 -0.004 0.000 0.193 209 N C 1.709 177.238 175.510 0.033 0.000 1.030 209 N CA 1.667 54.716 53.050 -0.002 0.000 0.856 209 N CB -0.787 37.698 38.487 -0.004 0.000 1.023 209 N HN 0.764 nan 8.380 nan 0.000 0.424 210 Q N 0.060 119.884 119.800 0.038 0.000 2.181 210 Q HA -0.048 4.289 4.340 -0.004 0.000 0.205 210 Q C 1.772 177.807 176.000 0.059 0.000 0.980 210 Q CA 1.076 56.900 55.803 0.036 0.000 0.862 210 Q CB -0.536 28.216 28.738 0.024 0.000 0.905 210 Q HN 0.429 nan 8.270 nan 0.000 0.429 211 F N -0.530 119.388 119.950 -0.053 0.000 2.206 211 F HA -0.033 4.491 4.527 -0.004 0.000 0.298 211 F C 1.439 177.215 175.800 -0.041 0.000 1.090 211 F CA 1.005 58.977 58.000 -0.045 0.000 1.323 211 F CB -0.003 38.968 39.000 -0.048 0.000 1.028 211 F HN 0.075 nan 8.300 nan 0.000 0.492 212 L N -0.272 121.064 121.223 0.189 0.000 2.217 212 L HA -0.166 4.172 4.340 -0.004 0.000 0.211 212 L C 2.299 179.153 176.870 -0.027 0.000 1.107 212 L CA 0.926 55.812 54.840 0.078 0.000 0.783 212 L CB -0.510 41.583 42.059 0.056 0.000 0.919 212 L HN 0.198 nan 8.230 nan 0.000 0.442 213 I N -0.305 120.249 120.570 -0.027 0.000 2.277 213 I HA -0.216 3.952 4.170 -0.004 0.000 0.243 213 I C 2.102 178.172 176.117 -0.079 0.000 1.094 213 I CA 0.867 62.143 61.300 -0.040 0.000 1.393 213 I CB -0.306 37.683 38.000 -0.020 0.000 1.078 213 I HN 0.266 nan 8.210 nan 0.000 0.417 214 N N 0.514 119.144 118.700 -0.117 0.000 2.205 214 N HA -0.149 4.589 4.740 -0.004 0.000 0.186 214 N C 1.727 177.118 175.510 -0.198 0.000 1.015 214 N CA 1.969 54.927 53.050 -0.154 0.000 0.862 214 N CB -0.558 37.817 38.487 -0.187 0.000 0.986 214 N HN 0.450 nan 8.380 nan 0.000 0.429 215 T N -2.400 111.994 114.554 -0.266 0.000 3.107 215 T HA 0.110 4.457 4.350 -0.004 0.000 0.249 215 T C 0.201 174.821 174.700 -0.134 0.000 1.096 215 T CA -0.312 61.642 62.100 -0.243 0.000 1.012 215 T CB -0.081 68.582 68.868 -0.342 0.000 0.977 215 T HN 0.014 nan 8.240 nan 0.000 0.527 216 N N 1.876 120.515 118.700 -0.103 0.000 2.735 216 N HA -0.153 4.585 4.740 -0.004 0.000 0.248 216 N C 0.036 175.513 175.510 -0.056 0.000 1.083 216 N CA 1.006 54.015 53.050 -0.067 0.000 0.703 216 N CB -2.102 36.350 38.487 -0.059 0.000 1.005 216 N HN 0.918 nan 8.380 nan 0.000 0.550 217 S N -1.094 114.574 115.700 -0.053 0.000 2.573 217 S HA 0.052 4.520 4.470 -0.004 0.000 0.277 217 S C 1.396 175.970 174.600 -0.043 0.000 1.346 217 S CA 0.075 58.252 58.200 -0.038 0.000 1.034 217 S CB 1.859 65.046 63.200 -0.021 0.000 0.879 217 S HN 0.400 nan 8.310 nan 0.000 0.528 218 E N 0.674 120.847 120.200 -0.046 0.000 2.118 218 E HA -0.202 4.146 4.350 -0.004 0.000 0.195 218 E C 1.645 178.197 176.600 -0.079 0.000 0.992 218 E CA 1.065 57.430 56.400 -0.059 0.000 0.804 218 E CB -0.172 29.496 29.700 -0.053 0.000 0.741 218 E HN 0.667 nan 8.360 nan 0.000 0.458 219 L N 0.867 122.043 121.223 -0.078 0.000 2.017 219 L HA -0.127 4.211 4.340 -0.004 0.000 0.208 219 L C 2.394 179.266 176.870 0.004 0.000 1.073 219 L CA 2.154 56.955 54.840 -0.065 0.000 0.745 219 L CB -0.947 41.040 42.059 -0.120 0.000 0.894 219 L HN 0.243 nan 8.230 nan 0.000 0.432 220 A N -0.895 121.922 122.820 -0.005 0.000 1.902 220 A HA -0.162 4.155 4.320 -0.004 0.000 0.217 220 A C 2.220 179.803 177.584 -0.001 0.000 1.181 220 A CA 1.744 53.791 52.037 0.018 0.000 0.623 220 A CB -0.767 18.230 19.000 -0.005 0.000 0.818 220 A HN 0.449 nan 8.150 nan 0.000 0.443 221 L N -1.722 119.479 121.223 -0.038 0.000 2.083 221 L HA -0.182 4.156 4.340 -0.004 0.000 0.209 221 L C 2.727 179.545 176.870 -0.086 0.000 1.083 221 L CA 1.778 56.587 54.840 -0.050 0.000 0.752 221 L CB -0.602 41.424 42.059 -0.055 0.000 0.899 221 L HN 0.491 nan 8.230 nan 0.000 0.433 222 M N -0.456 119.050 119.600 -0.157 0.000 2.175 222 M HA -0.181 4.297 4.480 -0.004 0.000 0.264 222 M C 1.208 177.260 176.300 -0.413 0.000 1.063 222 M CA 1.865 56.971 55.300 -0.323 0.000 1.119 222 M CB -0.233 32.076 32.600 -0.485 0.000 1.377 222 M HN 0.089 nan 8.290 nan 0.000 0.415 223 Y N 0.632 120.926 120.300 -0.011 0.000 2.607 223 Y HA 0.363 4.916 4.550 0.005 0.000 0.266 223 Y C 0.271 176.169 175.900 -0.004 0.000 1.178 223 Y CA -0.856 57.243 58.100 -0.002 0.000 1.226 223 Y CB -0.680 37.778 38.460 -0.003 0.000 1.144 223 Y HN 0.293 nan 8.280 nan 0.000 0.528 224 N N 1.408 120.154 118.700 0.077 0.000 2.714 224 N HA -0.250 4.488 4.740 -0.004 0.000 0.252 224 N C -0.603 174.940 175.510 0.055 0.000 1.014 224 N CA 1.432 54.512 53.050 0.050 0.000 0.735 224 N CB -1.018 37.496 38.487 0.045 0.000 0.924 224 N HN 0.492 nan 8.380 nan 0.000 0.540 225 D N -2.492 117.943 120.400 0.057 0.000 3.070 225 D HA -0.163 4.475 4.640 -0.004 0.000 0.220 225 D C -0.676 175.650 176.300 0.043 0.000 1.176 225 D CA 1.657 55.681 54.000 0.041 0.000 0.924 225 D CB -1.410 39.402 40.800 0.020 0.000 1.124 225 D HN 0.530 nan 8.370 nan 0.000 0.411 226 S N -0.444 115.294 115.700 0.063 0.000 2.474 226 S HA 0.449 4.917 4.470 -0.004 0.000 0.321 226 S C 0.464 175.077 174.600 0.022 0.000 1.080 226 S CA -0.491 57.735 58.200 0.045 0.000 1.106 226 S CB 2.029 65.261 63.200 0.052 0.000 0.984 226 S HN 0.149 nan 8.310 nan 0.000 0.464 227 S N 1.442 117.143 115.700 0.002 0.000 3.491 227 S HA -0.147 4.320 4.470 -0.004 0.000 0.371 227 S C 1.453 175.995 174.600 -0.096 0.000 0.980 227 S CA 0.434 58.617 58.200 -0.029 0.000 1.204 227 S CB -1.676 61.509 63.200 -0.026 0.000 0.915 227 S HN 0.645 nan 8.310 nan 0.000 0.482 228 V N 0.609 120.487 119.914 -0.060 0.000 2.231 228 V HA -0.296 3.822 4.120 -0.004 0.000 0.250 228 V C 2.274 178.246 176.094 -0.203 0.000 1.058 228 V CA 2.591 64.849 62.300 -0.070 0.000 1.022 228 V CB -0.574 31.249 31.823 0.001 0.000 0.640 228 V HN 0.683 nan 8.190 nan 0.000 0.445 229 L N -0.568 120.519 121.223 -0.227 0.000 2.017 229 L HA -0.194 4.144 4.340 -0.004 0.000 0.208 229 L C 2.698 179.174 176.870 -0.656 0.000 1.073 229 L CA 1.622 56.188 54.840 -0.456 0.000 0.745 229 L CB -0.646 41.166 42.059 -0.412 0.000 0.894 229 L HN 0.338 nan 8.230 nan 0.000 0.432 230 E N 0.089 120.147 120.200 -0.237 0.000 2.085 230 E HA -0.197 4.151 4.350 -0.004 0.000 0.194 230 E C 1.967 178.479 176.600 -0.145 0.000 0.994 230 E CA 1.046 57.438 56.400 -0.014 0.000 0.801 230 E CB -0.320 29.420 29.700 0.067 0.000 0.743 230 E HN 0.368 nan 8.360 nan 0.000 0.453 231 N N -0.117 118.393 118.700 -0.317 0.000 2.120 231 N HA -0.181 4.557 4.740 -0.004 0.000 0.188 231 N C 1.824 177.073 175.510 -0.434 0.000 1.024 231 N CA 1.286 54.046 53.050 -0.482 0.000 0.852 231 N CB -0.278 37.574 38.487 -1.058 0.000 1.003 231 N HN 0.272 nan 8.380 nan 0.000 0.424 232 H N 0.918 119.660 119.070 -0.547 0.000 2.353 232 H HA -0.051 4.502 4.556 -0.006 0.000 0.300 232 H C 1.845 177.073 175.328 -0.166 0.000 1.090 232 H CA 1.707 57.601 56.048 -0.257 0.000 1.327 232 H CB -0.136 29.484 29.762 -0.236 0.000 1.383 232 H HN 0.287 nan 8.280 nan 0.000 0.508 233 H N 0.066 119.020 119.070 -0.194 0.000 2.319 233 H HA -0.130 4.424 4.556 -0.002 0.000 0.299 233 H C 2.644 177.827 175.328 -0.242 0.000 1.092 233 H CA 1.540 57.440 56.048 -0.247 0.000 1.302 233 H CB -0.605 29.069 29.762 -0.148 0.000 1.373 233 H HN 0.351 nan 8.280 nan 0.000 0.497 234 L N 0.150 121.348 121.223 -0.041 0.000 1.989 234 L HA -0.181 4.157 4.340 -0.004 0.000 0.211 234 L C 2.926 179.794 176.870 -0.003 0.000 1.071 234 L CA 1.138 55.932 54.840 -0.076 0.000 0.749 234 L CB -0.592 41.529 42.059 0.103 0.000 0.890 234 L HN 0.234 nan 8.230 nan 0.000 0.431 235 A N -0.455 122.408 122.820 0.072 0.000 1.908 235 A HA -0.179 4.139 4.320 -0.004 0.000 0.218 235 A C 2.299 179.921 177.584 0.063 0.000 1.181 235 A CA 2.111 54.243 52.037 0.159 0.000 0.627 235 A CB -0.892 18.223 19.000 0.192 0.000 0.818 235 A HN 0.231 nan 8.150 nan 0.000 0.445 236 V N -0.192 119.644 119.914 -0.129 0.000 2.307 236 V HA -0.134 3.984 4.120 -0.004 0.000 0.245 236 V C 2.858 178.891 176.094 -0.102 0.000 1.045 236 V CA 1.821 64.025 62.300 -0.161 0.000 1.024 236 V CB -1.605 30.027 31.823 -0.317 0.000 0.651 236 V HN 0.607 nan 8.190 nan 0.000 0.449 237 G N -0.214 108.494 108.800 -0.154 0.000 2.476 237 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.218 237 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.218 237 G C 1.431 176.397 174.900 0.110 0.000 1.164 237 G CA 1.227 46.247 45.100 -0.133 0.000 0.768 237 G HN 0.446 nan 8.290 nan 0.000 0.560 238 F N 0.915 121.012 119.950 0.245 0.000 2.163 238 F HA 0.148 4.672 4.527 -0.005 0.000 0.297 238 F C 2.492 178.398 175.800 0.177 0.000 1.094 238 F CA 1.247 59.400 58.000 0.254 0.000 1.290 238 F CB -0.483 38.623 39.000 0.178 0.000 1.017 238 F HN 0.026 nan 8.300 nan 0.000 0.483 239 K N 1.009 121.588 120.400 0.298 0.000 2.152 239 K HA -0.112 4.205 4.320 -0.004 0.000 0.206 239 K C 1.850 178.535 176.600 0.141 0.000 1.048 239 K CA 1.251 57.645 56.287 0.179 0.000 0.933 239 K CB -0.708 31.861 32.500 0.114 0.000 0.721 239 K HN 0.268 nan 8.250 nan 0.000 0.447 240 L N 0.212 121.514 121.223 0.131 0.000 2.265 240 L HA -0.121 4.217 4.340 -0.004 0.000 0.215 240 L C 1.963 179.009 176.870 0.293 0.000 1.117 240 L CA 0.627 55.530 54.840 0.106 0.000 0.782 240 L CB -0.341 41.692 42.059 -0.044 0.000 0.914 240 L HN 0.172 nan 8.230 nan 0.000 0.441 241 L N -0.771 120.657 121.223 0.341 0.000 2.265 241 L HA -0.210 4.128 4.340 -0.004 0.000 0.215 241 L C 2.317 179.266 176.870 0.131 0.000 1.117 241 L CA 1.024 55.979 54.840 0.191 0.000 0.782 241 L CB -0.342 41.782 42.059 0.107 0.000 0.914 241 L HN 0.345 nan 8.230 nan 0.000 0.441 242 Q N -0.400 119.479 119.800 0.130 0.000 2.435 242 Q HA -0.010 4.327 4.340 -0.004 0.000 0.207 242 Q C 0.379 176.425 176.000 0.076 0.000 0.956 242 Q CA 0.214 56.071 55.803 0.090 0.000 0.917 242 Q CB 0.200 28.988 28.738 0.084 0.000 0.997 242 Q HN 0.514 nan 8.270 nan 0.000 0.497 243 E N 1.149 121.400 120.200 0.086 0.000 2.416 243 E HA -0.023 4.325 4.350 -0.004 0.000 0.254 243 E C -0.163 176.474 176.600 0.062 0.000 1.241 243 E CA -0.258 56.182 56.400 0.068 0.000 0.969 243 E CB 0.391 30.129 29.700 0.064 0.000 0.999 243 E HN -0.031 nan 8.360 nan 0.000 0.481 244 E N 1.621 121.850 120.200 0.050 0.000 2.493 244 E HA -0.157 4.191 4.350 -0.004 0.000 0.255 244 E C -0.151 176.474 176.600 0.041 0.000 0.999 244 E CA 0.638 57.062 56.400 0.040 0.000 0.934 244 E CB -0.435 29.284 29.700 0.032 0.000 0.940 244 E HN 0.603 nan 8.360 nan 0.000 0.473 245 N N 3.248 121.969 118.700 0.035 0.000 2.714 245 N HA -0.281 4.457 4.740 -0.004 0.000 0.252 245 N C -0.510 175.026 175.510 0.043 0.000 1.014 245 N CA 0.457 53.525 53.050 0.031 0.000 0.735 245 N CB -1.023 37.479 38.487 0.024 0.000 0.924 245 N HN 0.489 nan 8.380 nan 0.000 0.540 246 C N -0.612 118.722 119.300 0.058 0.000 3.559 246 C HA 0.140 4.598 4.460 -0.004 0.000 0.314 246 C C 0.584 175.579 174.990 0.008 0.000 1.419 246 C CA -0.305 58.778 59.018 0.107 0.000 1.775 246 C CB -0.303 27.556 27.740 0.199 0.000 2.430 246 C HN 0.513 nan 8.230 nan 0.000 0.686 247 D N 2.214 122.594 120.400 -0.034 0.000 2.416 247 D HA 0.105 4.743 4.640 -0.004 0.000 0.240 247 D C 1.261 177.436 176.300 -0.207 0.000 1.250 247 D CA -0.054 53.878 54.000 -0.113 0.000 0.967 247 D CB 0.010 40.796 40.800 -0.023 0.000 1.059 247 D HN 0.607 nan 8.370 nan 0.000 0.512 248 I N -0.691 119.591 120.570 -0.480 0.000 3.444 248 I HA 0.049 4.217 4.170 -0.004 0.000 0.287 248 I C 0.180 176.003 176.117 -0.491 0.000 1.302 248 I CA 0.348 61.344 61.300 -0.506 0.000 1.368 248 I CB -0.269 37.327 38.000 -0.674 0.000 1.048 248 I HN 0.038 nan 8.210 nan 0.000 0.487 249 F N 1.830 121.700 119.950 -0.134 0.000 2.668 249 F HA 0.207 4.731 4.527 -0.005 0.000 0.301 249 F C 2.210 177.972 175.800 -0.063 0.000 1.106 249 F CA -0.778 57.146 58.000 -0.127 0.000 1.289 249 F CB -0.460 38.414 39.000 -0.210 0.000 1.006 249 F HN 0.172 nan 8.300 nan 0.000 0.535 250 Q N -0.111 119.734 119.800 0.075 0.000 2.197 250 Q HA -0.208 4.130 4.340 -0.004 0.000 0.207 250 Q C 0.825 176.868 176.000 0.072 0.000 0.984 250 Q CA 1.853 57.692 55.803 0.059 0.000 0.869 250 Q CB -0.380 28.376 28.738 0.030 0.000 0.906 250 Q HN 0.243 nan 8.270 nan 0.000 0.426 251 N N -0.009 118.748 118.700 0.095 0.000 2.353 251 N HA 0.138 4.876 4.740 -0.004 0.000 0.185 251 N C -0.306 175.273 175.510 0.116 0.000 1.098 251 N CA 0.061 53.169 53.050 0.098 0.000 0.872 251 N CB 0.246 38.795 38.487 0.104 0.000 0.970 251 N HN 0.132 nan 8.380 nan 0.000 0.467 252 L N 1.291 122.593 121.223 0.133 0.000 2.439 252 L HA 0.077 4.415 4.340 -0.004 0.000 0.269 252 L C 1.292 178.196 176.870 0.057 0.000 1.179 252 L CA 0.119 55.028 54.840 0.113 0.000 0.828 252 L CB 0.297 42.384 42.059 0.046 0.000 1.106 252 L HN 0.097 nan 8.230 nan 0.000 0.467 253 T N -1.304 113.279 114.554 0.048 0.000 2.868 253 T HA 0.148 4.496 4.350 -0.004 0.000 0.292 253 T C 1.120 175.814 174.700 -0.009 0.000 1.028 253 T CA -0.647 61.465 62.100 0.021 0.000 1.059 253 T CB 0.634 69.516 68.868 0.024 0.000 0.991 253 T HN 0.584 nan 8.240 nan 0.000 0.531 254 K N 0.556 120.948 120.400 -0.015 0.000 2.074 254 K HA -0.209 4.108 4.320 -0.004 0.000 0.209 254 K C 2.285 178.856 176.600 -0.048 0.000 1.048 254 K CA 1.754 58.021 56.287 -0.033 0.000 0.926 254 K CB -0.186 32.298 32.500 -0.027 0.000 0.713 254 K HN 0.730 nan 8.250 nan 0.000 0.444 255 K N 0.594 120.974 120.400 -0.034 0.000 2.097 255 K HA -0.192 4.125 4.320 -0.004 0.000 0.206 255 K C 2.050 178.619 176.600 -0.051 0.000 1.049 255 K CA 1.489 57.753 56.287 -0.040 0.000 0.933 255 K CB 0.084 32.571 32.500 -0.022 0.000 0.717 255 K HN 0.228 nan 8.250 nan 0.000 0.442 256 Q N 0.042 119.817 119.800 -0.042 0.000 2.020 256 Q HA -0.138 4.200 4.340 -0.004 0.000 0.202 256 Q C 2.241 178.150 176.000 -0.152 0.000 0.982 256 Q CA 1.576 57.343 55.803 -0.061 0.000 0.838 256 Q CB -0.073 28.658 28.738 -0.012 0.000 0.899 256 Q HN 0.267 nan 8.270 nan 0.000 0.423 257 R N 0.607 121.006 120.500 -0.170 0.000 2.096 257 R HA -0.231 4.107 4.340 -0.004 0.000 0.240 257 R C 2.386 178.553 176.300 -0.221 0.000 1.139 257 R CA 1.761 57.711 56.100 -0.249 0.000 0.952 257 R CB -0.358 29.836 30.300 -0.176 0.000 0.854 257 R HN 0.364 nan 8.270 nan 0.000 0.436 258 Q N 0.164 119.872 119.800 -0.154 0.000 2.096 258 Q HA -0.197 4.141 4.340 -0.004 0.000 0.204 258 Q C 2.136 178.055 176.000 -0.135 0.000 0.982 258 Q CA 2.059 57.779 55.803 -0.138 0.000 0.850 258 Q CB -0.073 28.603 28.738 -0.103 0.000 0.901 258 Q HN 0.234 nan 8.270 nan 0.000 0.422 259 S N -0.419 115.208 115.700 -0.122 0.000 2.387 259 S HA -0.106 4.362 4.470 -0.004 0.000 0.226 259 S C 1.820 176.368 174.600 -0.086 0.000 1.026 259 S CA 0.768 58.909 58.200 -0.098 0.000 0.972 259 S CB -0.230 62.932 63.200 -0.063 0.000 0.814 259 S HN 0.431 nan 8.310 nan 0.000 0.477 260 L N 2.490 123.618 121.223 -0.158 0.000 1.976 260 L HA 0.043 4.381 4.340 -0.004 0.000 0.209 260 L C 2.483 179.292 176.870 -0.102 0.000 1.071 260 L CA 2.234 56.957 54.840 -0.196 0.000 0.746 260 L CB -0.994 40.789 42.059 -0.459 0.000 0.890 260 L HN 0.312 nan 8.230 nan 0.000 0.432 261 R N -0.189 120.215 120.500 -0.159 0.000 2.113 261 R HA -0.291 4.046 4.340 -0.004 0.000 0.244 261 R C 2.487 178.793 176.300 0.010 0.000 1.142 261 R CA 2.401 58.429 56.100 -0.119 0.000 0.953 261 R CB -0.398 29.707 30.300 -0.326 0.000 0.860 261 R HN 0.453 nan 8.270 nan 0.000 0.438 262 K N -0.143 120.244 120.400 -0.022 0.000 2.147 262 K HA -0.125 4.193 4.320 -0.004 0.000 0.205 262 K C 2.096 178.777 176.600 0.134 0.000 1.049 262 K CA 1.660 57.965 56.287 0.031 0.000 0.936 262 K CB 0.016 32.492 32.500 -0.041 0.000 0.722 262 K HN 0.259 nan 8.250 nan 0.000 0.446 263 M N -0.106 119.584 119.600 0.149 0.000 2.193 263 M HA -0.117 4.360 4.480 -0.004 0.000 0.265 263 M C 2.089 178.486 176.300 0.161 0.000 1.071 263 M CA 0.962 56.377 55.300 0.192 0.000 1.140 263 M CB 0.026 32.722 32.600 0.159 0.000 1.369 263 M HN -0.048 nan 8.290 nan 0.000 0.423 264 V N 0.978 121.010 119.914 0.196 0.000 2.343 264 V HA -0.261 3.857 4.120 -0.004 0.000 0.247 264 V C 2.227 178.465 176.094 0.240 0.000 1.051 264 V CA 1.693 64.142 62.300 0.250 0.000 1.036 264 V CB -0.557 31.515 31.823 0.415 0.000 0.654 264 V HN 0.422 nan 8.190 nan 0.000 0.451 265 I N -0.015 120.723 120.570 0.280 0.000 2.179 265 I HA -0.228 3.940 4.170 -0.004 0.000 0.242 265 I C 2.293 178.499 176.117 0.150 0.000 1.088 265 I CA 1.649 63.088 61.300 0.231 0.000 1.357 265 I CB -0.523 37.596 38.000 0.198 0.000 1.051 265 I HN 0.309 nan 8.210 nan 0.000 0.409 266 D N 0.915 121.400 120.400 0.141 0.000 2.144 266 D HA -0.128 4.509 4.640 -0.004 0.000 0.199 266 D C 2.220 178.566 176.300 0.076 0.000 0.984 266 D CA 1.289 55.355 54.000 0.110 0.000 0.834 266 D CB -0.088 40.795 40.800 0.138 0.000 0.955 266 D HN 0.345 nan 8.370 nan 0.000 0.465 267 I N 0.152 120.770 120.570 0.081 0.000 2.162 267 I HA -0.208 3.960 4.170 -0.004 0.000 0.238 267 I C 2.398 178.552 176.117 0.062 0.000 1.076 267 I CA 0.571 61.901 61.300 0.051 0.000 1.353 267 I CB -0.195 37.832 38.000 0.045 0.000 1.063 267 I HN -0.125 nan 8.210 nan 0.000 0.408 268 V N 1.185 121.153 119.914 0.089 0.000 2.332 268 V HA -0.281 3.837 4.120 -0.004 0.000 0.248 268 V C 2.375 178.534 176.094 0.108 0.000 1.055 268 V CA 1.652 64.018 62.300 0.110 0.000 1.038 268 V CB -0.602 31.286 31.823 0.108 0.000 0.651 268 V HN 0.385 nan 8.190 nan 0.000 0.450 269 L N 0.107 121.381 121.223 0.086 0.000 2.265 269 L HA -0.133 4.205 4.340 -0.004 0.000 0.215 269 L C 2.502 179.400 176.870 0.048 0.000 1.117 269 L CA 1.210 56.089 54.840 0.064 0.000 0.782 269 L CB -0.600 41.491 42.059 0.053 0.000 0.914 269 L HN 0.394 nan 8.230 nan 0.000 0.441 270 A N -0.388 122.453 122.820 0.035 0.000 2.167 270 A HA -0.111 4.207 4.320 -0.004 0.000 0.214 270 A C 2.277 179.844 177.584 -0.027 0.000 1.151 270 A CA 1.369 53.397 52.037 -0.016 0.000 0.735 270 A CB -0.602 18.378 19.000 -0.034 0.000 0.802 270 A HN 0.490 nan 8.150 nan 0.000 0.467 271 T N -2.220 112.377 114.554 0.072 0.000 3.072 271 T HA -0.055 4.293 4.350 -0.004 0.000 0.266 271 T C 0.615 175.422 174.700 0.179 0.000 1.127 271 T CA 0.521 62.720 62.100 0.165 0.000 1.107 271 T CB -0.472 68.545 68.868 0.248 0.000 0.910 271 T HN 0.320 nan 8.240 nan 0.000 0.513 272 D N 1.365 121.835 120.400 0.118 0.000 2.412 272 D HA 0.010 4.647 4.640 -0.004 0.000 0.257 272 D C 1.159 177.526 176.300 0.112 0.000 1.217 272 D CA -0.187 53.881 54.000 0.114 0.000 0.897 272 D CB 0.684 41.526 40.800 0.070 0.000 1.132 272 D HN 0.027 nan 8.370 nan 0.000 0.493 273 M N 2.583 122.278 119.600 0.159 0.000 2.358 273 M HA -0.158 4.320 4.480 -0.004 0.000 0.264 273 M C 1.963 178.359 176.300 0.160 0.000 1.064 273 M CA 0.778 56.191 55.300 0.187 0.000 1.093 273 M CB -1.114 31.597 32.600 0.185 0.000 1.401 273 M HN 0.483 nan 8.290 nan 0.000 0.440 274 S N -0.436 115.330 115.700 0.110 0.000 2.595 274 S HA -0.063 4.405 4.470 -0.004 0.000 0.235 274 S C 1.333 175.979 174.600 0.077 0.000 0.974 274 S CA 0.631 58.884 58.200 0.089 0.000 0.942 274 S CB -0.276 62.961 63.200 0.062 0.000 0.766 274 S HN 0.525 nan 8.310 nan 0.000 0.536 275 K N -0.439 120.003 120.400 0.070 0.000 2.438 275 K HA 0.201 4.519 4.320 -0.004 0.000 0.205 275 K C 1.012 177.615 176.600 0.006 0.000 1.033 275 K CA -0.003 56.298 56.287 0.024 0.000 1.089 275 K CB 0.115 32.610 32.500 -0.007 0.000 0.857 275 K HN 0.424 nan 8.250 nan 0.000 0.522 276 H N 1.774 120.833 119.070 -0.017 0.000 2.293 276 H HA -0.035 4.518 4.556 -0.004 0.000 0.300 276 H C 1.953 177.302 175.328 0.035 0.000 1.082 276 H CA 1.856 57.908 56.048 0.007 0.000 1.308 276 H CB 0.228 30.085 29.762 0.158 0.000 1.375 276 H HN -0.064 nan 8.280 nan 0.000 0.495 277 M N 0.618 120.156 119.600 -0.104 0.000 2.082 277 M HA -0.208 4.270 4.480 -0.004 0.000 0.258 277 M C 1.960 178.183 176.300 -0.128 0.000 1.069 277 M CA 1.355 56.569 55.300 -0.144 0.000 1.102 277 M CB -1.103 31.498 32.600 0.002 0.000 1.336 277 M HN 0.404 nan 8.290 nan 0.000 0.404 278 N N 0.504 119.160 118.700 -0.073 0.000 2.084 278 N HA -0.073 4.665 4.740 -0.004 0.000 0.190 278 N C 1.974 177.437 175.510 -0.077 0.000 1.030 278 N CA 1.100 54.117 53.050 -0.056 0.000 0.849 278 N CB -0.497 37.972 38.487 -0.030 0.000 1.012 278 N HN 0.346 nan 8.380 nan 0.000 0.423 279 L N 0.373 121.532 121.223 -0.106 0.000 1.989 279 L HA -0.188 4.149 4.340 -0.004 0.000 0.211 279 L C 2.291 179.109 176.870 -0.086 0.000 1.071 279 L CA 0.896 55.676 54.840 -0.100 0.000 0.749 279 L CB -0.410 41.557 42.059 -0.154 0.000 0.890 279 L HN 0.170 nan 8.230 nan 0.000 0.431 280 L N -0.024 121.104 121.223 -0.159 0.000 2.083 280 L HA -0.163 4.175 4.340 -0.004 0.000 0.209 280 L C 2.568 179.395 176.870 -0.072 0.000 1.083 280 L CA 2.067 56.830 54.840 -0.129 0.000 0.752 280 L CB -0.802 41.092 42.059 -0.274 0.000 0.899 280 L HN 0.169 nan 8.230 nan 0.000 0.433 281 A N -0.987 121.787 122.820 -0.076 0.000 1.877 281 A HA -0.191 4.127 4.320 -0.004 0.000 0.216 281 A C 1.982 179.551 177.584 -0.025 0.000 1.186 281 A CA 1.829 53.842 52.037 -0.039 0.000 0.620 281 A CB -0.713 18.267 19.000 -0.033 0.000 0.822 281 A HN 0.552 nan 8.150 nan 0.000 0.443 282 D N -0.702 119.682 120.400 -0.027 0.000 2.317 282 D HA -0.037 4.601 4.640 -0.004 0.000 0.211 282 D C 1.701 177.994 176.300 -0.011 0.000 0.966 282 D CA 0.672 54.662 54.000 -0.017 0.000 0.876 282 D CB 0.070 40.860 40.800 -0.016 0.000 0.927 282 D HN 0.383 nan 8.370 nan 0.000 0.519 283 L N 1.223 122.441 121.223 -0.008 0.000 2.131 283 L HA -0.039 4.299 4.340 -0.004 0.000 0.206 283 L C 1.911 178.780 176.870 -0.002 0.000 1.087 283 L CA 1.528 56.373 54.840 0.008 0.000 0.767 283 L CB -0.106 41.973 42.059 0.034 0.000 0.917 283 L HN -0.245 nan 8.230 nan 0.000 0.441 284 K N -1.164 119.234 120.400 -0.004 0.000 2.097 284 K HA -0.089 4.229 4.320 -0.004 0.000 0.205 284 K C 1.875 178.468 176.600 -0.011 0.000 1.050 284 K CA 1.693 57.977 56.287 -0.005 0.000 0.938 284 K CB -0.384 32.115 32.500 -0.001 0.000 0.718 284 K HN 0.317 nan 8.250 nan 0.000 0.442 285 T N 1.811 116.358 114.554 -0.011 0.000 2.803 285 T HA -0.172 4.176 4.350 -0.004 0.000 0.269 285 T C 1.697 176.387 174.700 -0.017 0.000 1.052 285 T CA 1.299 63.392 62.100 -0.012 0.000 1.136 285 T CB -0.072 68.790 68.868 -0.010 0.000 0.864 285 T HN 0.262 nan 8.240 nan 0.000 0.467 286 M N 0.768 120.356 119.600 -0.020 0.000 2.123 286 M HA -0.055 4.422 4.480 -0.004 0.000 0.263 286 M C 2.075 178.351 176.300 -0.040 0.000 1.069 286 M CA 1.404 56.687 55.300 -0.028 0.000 1.133 286 M CB -0.182 32.402 32.600 -0.027 0.000 1.356 286 M HN 0.048 nan 8.290 nan 0.000 0.415 287 V N 1.017 120.905 119.914 -0.043 0.000 2.688 287 V HA -0.247 3.871 4.120 -0.004 0.000 0.256 287 V C 1.794 177.861 176.094 -0.045 0.000 1.084 287 V CA 1.847 64.114 62.300 -0.054 0.000 1.103 287 V CB -1.027 30.767 31.823 -0.049 0.000 0.688 287 V HN 0.550 nan 8.190 nan 0.000 0.480 288 E N -0.399 119.781 120.200 -0.033 0.000 2.299 288 E HA -0.052 4.296 4.350 -0.004 0.000 0.193 288 E C 1.561 178.142 176.600 -0.031 0.000 0.998 288 E CA 1.100 57.483 56.400 -0.029 0.000 0.851 288 E CB 0.091 29.779 29.700 -0.020 0.000 0.795 288 E HN 0.539 nan 8.360 nan 0.000 0.492 289 T N 0.808 115.342 114.554 -0.033 0.000 3.129 289 T HA 0.074 4.421 4.350 -0.004 0.000 0.267 289 T C 0.295 174.971 174.700 -0.042 0.000 1.018 289 T CA -0.318 61.763 62.100 -0.033 0.000 0.903 289 T CB 0.261 69.113 68.868 -0.026 0.000 1.067 289 T HN -0.014 nan 8.240 nan 0.000 0.549 290 K N 2.555 122.925 120.400 -0.051 0.000 2.600 290 K HA -0.069 4.249 4.320 -0.004 0.000 0.280 290 K C -0.484 176.079 176.600 -0.061 0.000 0.971 290 K CA 0.889 57.138 56.287 -0.064 0.000 1.053 290 K CB 0.290 32.745 32.500 -0.075 0.000 0.856 290 K HN 0.159 nan 8.250 nan 0.000 0.495 291 K N 3.456 123.816 120.400 -0.066 0.000 2.668 291 K HA 0.181 4.498 4.320 -0.004 0.000 0.246 291 K C -1.465 175.094 176.600 -0.069 0.000 0.976 291 K CA -0.674 55.576 56.287 -0.061 0.000 0.902 291 K CB 2.096 34.565 32.500 -0.051 0.000 1.172 291 K HN 0.336 nan 8.250 nan 0.000 0.452 292 V N 2.613 122.487 119.914 -0.067 0.000 2.481 292 V HA 0.306 4.424 4.120 -0.004 0.000 0.286 292 V C 0.215 176.273 176.094 -0.059 0.000 1.042 292 V CA 0.131 62.389 62.300 -0.069 0.000 0.928 292 V CB 1.704 33.486 31.823 -0.068 0.000 0.986 292 V HN 0.832 nan 8.190 nan 0.000 0.462 293 T N 3.662 118.180 114.554 -0.061 0.000 2.770 293 T HA 0.154 4.501 4.350 -0.004 0.000 0.281 293 T C 1.219 175.891 174.700 -0.045 0.000 0.981 293 T CA 0.384 62.453 62.100 -0.052 0.000 0.955 293 T CB 1.210 70.045 68.868 -0.055 0.000 1.060 293 T HN 0.872 nan 8.240 nan 0.000 0.531 294 S N 0.902 116.579 115.700 -0.039 0.000 2.595 294 S HA 0.003 4.471 4.470 -0.004 0.000 0.235 294 S C 1.606 176.187 174.600 -0.033 0.000 0.974 294 S CA 0.523 58.703 58.200 -0.033 0.000 0.942 294 S CB -0.232 62.951 63.200 -0.029 0.000 0.766 294 S HN 0.621 nan 8.310 nan 0.000 0.536 295 S N -0.082 115.595 115.700 -0.038 0.000 2.568 295 S HA 0.399 4.867 4.470 -0.004 0.000 0.232 295 S C 1.449 176.025 174.600 -0.040 0.000 0.975 295 S CA 0.551 58.729 58.200 -0.037 0.000 0.949 295 S CB -0.350 62.825 63.200 -0.041 0.000 0.829 295 S HN 0.658 nan 8.310 nan 0.000 0.479 296 G N 0.637 109.411 108.800 -0.042 0.000 2.257 296 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.267 296 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.267 296 G C 0.221 175.088 174.900 -0.054 0.000 0.984 296 G CA 0.594 45.667 45.100 -0.044 0.000 0.626 296 G HN 0.614 nan 8.290 nan 0.000 0.540 297 V N 1.607 121.484 119.914 -0.062 0.000 2.686 297 V HA 0.590 4.708 4.120 -0.004 0.000 0.295 297 V C 1.053 177.089 176.094 -0.096 0.000 1.057 297 V CA -0.603 61.649 62.300 -0.080 0.000 1.012 297 V CB 1.635 33.407 31.823 -0.083 0.000 1.006 297 V HN 0.450 nan 8.190 nan 0.000 0.477 298 L N 4.039 125.191 121.223 -0.119 0.000 2.485 298 L HA 0.224 4.562 4.340 -0.004 0.000 0.275 298 L C -0.339 176.449 176.870 -0.136 0.000 1.207 298 L CA 0.413 55.175 54.840 -0.130 0.000 0.855 298 L CB 0.582 42.548 42.059 -0.156 0.000 1.114 298 L HN 0.611 nan 8.230 nan 0.000 0.485 299 L N 6.257 127.413 121.223 -0.112 0.000 2.282 299 L HA 0.538 4.876 4.340 -0.004 0.000 0.288 299 L C -1.223 175.588 176.870 -0.098 0.000 1.033 299 L CA -0.019 54.760 54.840 -0.103 0.000 0.807 299 L CB 0.926 42.940 42.059 -0.075 0.000 1.209 299 L HN 0.521 nan 8.230 nan 0.000 0.423 300 L N 5.596 126.755 121.223 -0.107 0.000 2.427 300 L HA 0.392 4.730 4.340 -0.004 0.000 0.264 300 L C 0.002 176.843 176.870 -0.048 0.000 0.989 300 L CA -0.606 54.186 54.840 -0.079 0.000 0.865 300 L CB 1.327 43.324 42.059 -0.103 0.000 1.209 300 L HN 0.556 nan 8.230 nan 0.000 0.430 301 D N 1.447 121.832 120.400 -0.026 0.000 2.087 301 D HA -0.086 4.552 4.640 -0.004 0.000 0.203 301 D C 0.766 177.079 176.300 0.022 0.000 0.976 301 D CA 1.354 55.350 54.000 -0.006 0.000 0.865 301 D CB -0.049 40.748 40.800 -0.004 0.000 1.005 301 D HN 0.675 nan 8.370 nan 0.000 0.449 302 N N -1.143 117.577 118.700 0.034 0.000 2.327 302 N HA -0.044 4.694 4.740 -0.004 0.000 0.257 302 N C 0.740 176.313 175.510 0.105 0.000 1.281 302 N CA -0.542 52.553 53.050 0.075 0.000 0.942 302 N CB 0.359 38.888 38.487 0.071 0.000 1.199 302 N HN 0.041 nan 8.380 nan 0.000 0.532 303 Y N -0.365 119.955 120.300 0.033 0.000 2.200 303 Y HA -0.134 4.414 4.550 -0.004 0.000 0.290 303 Y C 2.660 178.590 175.900 0.050 0.000 1.137 303 Y CA 1.691 59.819 58.100 0.046 0.000 1.163 303 Y CB -0.636 37.845 38.460 0.034 0.000 0.988 303 Y HN 0.710 nan 8.280 nan 0.000 0.518 304 S N -0.116 115.608 115.700 0.039 0.000 2.365 304 S HA -0.239 4.229 4.470 -0.004 0.000 0.225 304 S C 1.874 176.420 174.600 -0.090 0.000 1.039 304 S CA 2.007 60.188 58.200 -0.032 0.000 1.033 304 S CB -0.619 62.608 63.200 0.045 0.000 0.887 304 S HN 0.627 nan 8.310 nan 0.000 0.447 305 D N 0.494 120.868 120.400 -0.043 0.000 2.097 305 D HA -0.059 4.579 4.640 -0.004 0.000 0.195 305 D C 2.344 178.629 176.300 -0.025 0.000 0.989 305 D CA 0.938 54.920 54.000 -0.029 0.000 0.827 305 D CB -0.212 40.579 40.800 -0.015 0.000 0.966 305 D HN 0.443 nan 8.370 nan 0.000 0.456 306 R N 0.169 120.647 120.500 -0.036 0.000 2.080 306 R HA -0.135 4.203 4.340 -0.004 0.000 0.236 306 R C 2.387 178.674 176.300 -0.021 0.000 1.137 306 R CA 0.761 56.898 56.100 0.061 0.000 0.943 306 R CB -0.379 29.963 30.300 0.070 0.000 0.846 306 R HN 0.134 nan 8.270 nan 0.000 0.431 307 I N 1.245 121.625 120.570 -0.318 0.000 2.179 307 I HA -0.270 3.897 4.170 -0.004 0.000 0.242 307 I C 2.435 178.471 176.117 -0.136 0.000 1.088 307 I CA 1.551 62.651 61.300 -0.333 0.000 1.357 307 I CB -0.338 37.278 38.000 -0.641 0.000 1.051 307 I HN 0.178 nan 8.210 nan 0.000 0.409 308 Q N -0.230 119.510 119.800 -0.100 0.000 2.152 308 Q HA -0.202 4.136 4.340 -0.004 0.000 0.206 308 Q C 2.168 178.191 176.000 0.038 0.000 0.985 308 Q CA 2.283 58.070 55.803 -0.027 0.000 0.863 308 Q CB -0.006 28.721 28.738 -0.018 0.000 0.904 308 Q HN 0.478 nan 8.270 nan 0.000 0.422 309 V N 0.685 120.648 119.914 0.082 0.000 2.453 309 V HA -0.249 3.869 4.120 -0.004 0.000 0.247 309 V C 2.247 178.451 176.094 0.184 0.000 1.048 309 V CA 1.285 63.706 62.300 0.201 0.000 1.049 309 V CB -0.431 31.562 31.823 0.284 0.000 0.672 309 V HN 0.364 nan 8.190 nan 0.000 0.457 310 L N -0.546 120.689 121.223 0.020 0.000 2.056 310 L HA -0.199 4.139 4.340 -0.004 0.000 0.207 310 L C 2.700 179.533 176.870 -0.061 0.000 1.078 310 L CA 1.529 56.303 54.840 -0.111 0.000 0.749 310 L CB -0.582 41.344 42.059 -0.222 0.000 0.901 310 L HN 0.361 nan 8.230 nan 0.000 0.433 311 Q N -0.213 119.567 119.800 -0.032 0.000 2.050 311 Q HA -0.177 4.161 4.340 -0.004 0.000 0.202 311 Q C 2.011 178.008 176.000 -0.004 0.000 0.980 311 Q CA 1.385 57.175 55.803 -0.021 0.000 0.840 311 Q CB -0.137 28.587 28.738 -0.022 0.000 0.898 311 Q HN 0.508 nan 8.270 nan 0.000 0.424 312 N N 0.371 119.089 118.700 0.030 0.000 2.270 312 N HA -0.116 4.621 4.740 -0.004 0.000 0.181 312 N C 1.728 177.128 175.510 -0.183 0.000 1.016 312 N CA 0.870 53.946 53.050 0.043 0.000 0.870 312 N CB -0.096 38.488 38.487 0.161 0.000 0.979 312 N HN 0.284 nan 8.380 nan 0.000 0.431 313 M N 0.830 120.301 119.600 -0.216 0.000 2.067 313 M HA -0.126 4.352 4.480 -0.004 0.000 0.260 313 M C 1.799 177.845 176.300 -0.423 0.000 1.069 313 M CA 1.450 56.399 55.300 -0.585 0.000 1.117 313 M CB -0.014 32.462 32.600 -0.206 0.000 1.334 313 M HN -0.158 nan 8.290 nan 0.000 0.407 314 V N -0.098 119.685 119.914 -0.217 0.000 2.626 314 V HA -0.264 3.854 4.120 -0.004 0.000 0.252 314 V C 2.321 178.320 176.094 -0.159 0.000 1.067 314 V CA 2.145 64.339 62.300 -0.178 0.000 1.081 314 V CB -1.291 30.458 31.823 -0.122 0.000 0.686 314 V HN 0.611 nan 8.190 nan 0.000 0.468 315 H N -0.631 118.305 119.070 -0.223 0.000 2.389 315 H HA -0.136 4.418 4.556 -0.004 0.000 0.299 315 H C 2.206 177.395 175.328 -0.231 0.000 1.081 315 H CA 2.045 57.993 56.048 -0.167 0.000 1.345 315 H CB -0.465 29.238 29.762 -0.099 0.000 1.393 315 H HN 0.406 nan 8.280 nan 0.000 0.520 316 C N 0.242 119.225 119.300 -0.529 0.000 2.440 316 C HA 0.095 4.553 4.460 -0.004 0.000 0.278 316 C C 3.076 177.918 174.990 -0.247 0.000 1.295 316 C CA 0.868 59.414 59.018 -0.785 0.000 1.738 316 C CB -1.215 25.552 27.740 -1.622 0.000 1.987 316 C HN 0.771 nan 8.230 nan 0.000 0.492 317 A N 0.482 123.184 122.820 -0.198 0.000 1.902 317 A HA -0.245 4.072 4.320 -0.004 0.000 0.217 317 A C 1.836 179.364 177.584 -0.093 0.000 1.181 317 A CA 2.344 54.367 52.037 -0.023 0.000 0.623 317 A CB -0.702 18.237 19.000 -0.102 0.000 0.818 317 A HN 0.575 nan 8.150 nan 0.000 0.443 318 D N -0.537 119.766 120.400 -0.162 0.000 2.178 318 D HA -0.046 4.592 4.640 -0.004 0.000 0.202 318 D C 1.032 177.343 176.300 0.019 0.000 0.974 318 D CA 0.812 54.760 54.000 -0.086 0.000 0.841 318 D CB -0.102 40.650 40.800 -0.080 0.000 0.953 318 D HN 0.382 nan 8.370 nan 0.000 0.478 319 L N 0.393 121.588 121.223 -0.046 0.000 3.034 319 L HA 0.239 4.576 4.340 -0.004 0.000 0.245 319 L C 1.119 178.110 176.870 0.202 0.000 1.295 319 L CA -0.110 54.750 54.840 0.034 0.000 1.068 319 L CB 0.321 42.292 42.059 -0.145 0.000 1.426 319 L HN 0.029 nan 8.230 nan 0.000 0.531 320 S N -3.464 112.336 115.700 0.167 0.000 2.524 320 S HA 0.018 4.486 4.470 -0.004 0.000 0.215 320 S C 1.212 175.758 174.600 -0.090 0.000 0.986 320 S CA -0.251 58.059 58.200 0.183 0.000 0.911 320 S CB -0.200 63.202 63.200 0.337 0.000 0.805 320 S HN 0.496 nan 8.310 nan 0.000 0.501 321 N N 3.191 121.808 118.700 -0.139 0.000 2.049 321 N HA -0.113 4.625 4.740 -0.004 0.000 0.198 321 N C -1.292 174.013 175.510 -0.341 0.000 1.030 321 N CA 1.821 54.793 53.050 -0.129 0.000 0.870 321 N CB -1.055 37.450 38.487 0.031 0.000 1.045 321 N HN 0.412 nan 8.380 nan 0.000 0.434 322 P HA -0.103 nan 4.420 nan 0.000 0.222 322 P C 1.110 177.998 177.300 -0.687 0.000 1.147 322 P CA 1.293 63.593 63.100 -1.333 0.000 0.790 322 P CB -0.094 31.205 31.700 -0.667 0.000 0.780 323 T N -5.201 109.100 114.554 -0.422 0.000 3.107 323 T HA 0.141 4.489 4.350 -0.004 0.000 0.249 323 T C 0.803 175.498 174.700 -0.009 0.000 1.096 323 T CA -0.047 61.883 62.100 -0.283 0.000 1.012 323 T CB -0.295 68.243 68.868 -0.550 0.000 0.977 323 T HN -0.172 nan 8.240 nan 0.000 0.527 324 K N 2.051 122.418 120.400 -0.056 0.000 2.090 324 K HA 0.478 4.795 4.320 -0.004 0.000 0.249 324 K C -2.841 173.798 176.600 0.065 0.000 0.995 324 K CA -2.948 53.343 56.287 0.006 0.000 0.914 324 K CB 0.432 32.917 32.500 -0.025 0.000 1.057 324 K HN -0.004 nan 8.250 nan 0.000 0.462 325 P HA -0.099 nan 4.420 nan 0.000 0.261 325 P C 0.927 178.250 177.300 0.037 0.000 1.173 325 P CA 0.055 63.181 63.100 0.044 0.000 0.760 325 P CB 0.343 32.068 31.700 0.041 0.000 0.783 326 L N 4.487 125.690 121.223 -0.033 0.000 2.103 326 L HA -0.280 4.058 4.340 -0.004 0.000 0.215 326 L C 2.297 179.056 176.870 -0.186 0.000 1.080 326 L CA 1.992 56.745 54.840 -0.146 0.000 0.764 326 L CB -1.032 40.757 42.059 -0.450 0.000 0.890 326 L HN 0.474 nan 8.230 nan 0.000 0.435 327 Q N -1.105 118.594 119.800 -0.169 0.000 2.096 327 Q HA -0.228 4.110 4.340 -0.004 0.000 0.204 327 Q C 2.183 178.087 176.000 -0.159 0.000 0.982 327 Q CA 2.192 57.882 55.803 -0.189 0.000 0.850 327 Q CB -0.116 28.517 28.738 -0.175 0.000 0.901 327 Q HN 0.638 nan 8.270 nan 0.000 0.422 328 L N -0.935 120.270 121.223 -0.031 0.000 2.102 328 L HA -0.119 4.218 4.340 -0.004 0.000 0.202 328 L C 2.431 179.397 176.870 0.160 0.000 1.076 328 L CA 0.764 55.634 54.840 0.050 0.000 0.761 328 L CB -0.759 41.426 42.059 0.209 0.000 0.921 328 L HN 0.294 nan 8.230 nan 0.000 0.444 329 Y N 1.640 122.033 120.300 0.155 0.000 2.114 329 Y HA -0.276 4.272 4.550 -0.004 0.000 0.282 329 Y C 2.765 178.784 175.900 0.199 0.000 1.165 329 Y CA 1.471 59.740 58.100 0.282 0.000 1.148 329 Y CB -0.435 38.139 38.460 0.189 0.000 0.972 329 Y HN 0.025 nan 8.280 nan 0.000 0.504 330 R N 0.003 120.468 120.500 -0.058 0.000 2.105 330 R HA -0.206 4.132 4.340 -0.004 0.000 0.239 330 R C 2.238 178.448 176.300 -0.150 0.000 1.135 330 R CA 1.885 57.879 56.100 -0.177 0.000 0.967 330 R CB -0.389 29.741 30.300 -0.282 0.000 0.861 330 R HN 0.581 nan 8.270 nan 0.000 0.442 331 Q N -0.927 118.704 119.800 -0.282 0.000 2.079 331 Q HA -0.180 4.158 4.340 -0.004 0.000 0.200 331 Q C 1.962 177.808 176.000 -0.257 0.000 0.974 331 Q CA 1.586 57.082 55.803 -0.511 0.000 0.840 331 Q CB -0.181 27.826 28.738 -1.219 0.000 0.898 331 Q HN 0.452 nan 8.270 nan 0.000 0.430 332 W N 0.457 121.817 121.300 0.100 0.000 2.342 332 W HA -0.178 4.479 4.660 -0.004 0.000 0.297 332 W C 2.406 179.000 176.519 0.125 0.000 1.213 332 W CA 1.071 58.569 57.345 0.254 0.000 1.251 332 W CB -0.231 29.459 29.460 0.383 0.000 1.136 332 W HN 0.104 nan 8.180 nan 0.000 0.526 333 T N -0.132 114.559 114.554 0.227 0.000 2.737 333 T HA -0.194 4.154 4.350 -0.004 0.000 0.265 333 T C 1.137 175.794 174.700 -0.072 0.000 1.038 333 T CA 1.677 63.777 62.100 -0.001 0.000 1.144 333 T CB -0.526 68.287 68.868 -0.091 0.000 0.866 333 T HN 0.073 nan 8.240 nan 0.000 0.434 334 D N 1.019 121.388 120.400 -0.053 0.000 2.123 334 D HA -0.064 4.574 4.640 -0.004 0.000 0.196 334 D C 2.385 178.640 176.300 -0.076 0.000 0.992 334 D CA 1.016 54.968 54.000 -0.080 0.000 0.833 334 D CB -0.175 40.566 40.800 -0.099 0.000 0.954 334 D HN 0.355 nan 8.370 nan 0.000 0.455 335 R N -0.059 120.440 120.500 -0.001 0.000 2.066 335 R HA -0.055 4.283 4.340 -0.004 0.000 0.232 335 R C 2.388 178.704 176.300 0.027 0.000 1.131 335 R CA 0.500 56.644 56.100 0.073 0.000 0.955 335 R CB -0.334 30.100 30.300 0.223 0.000 0.851 335 R HN 0.111 nan 8.270 nan 0.000 0.432 336 I N 0.628 121.161 120.570 -0.061 0.000 2.286 336 I HA -0.239 3.929 4.170 -0.004 0.000 0.248 336 I C 1.873 177.607 176.117 -0.639 0.000 1.115 336 I CA 1.498 62.490 61.300 -0.513 0.000 1.392 336 I CB 0.009 37.423 38.000 -0.977 0.000 1.065 336 I HN 0.121 nan 8.210 nan 0.000 0.418 337 M N -0.328 118.936 119.600 -0.561 0.000 2.175 337 M HA -0.196 4.282 4.480 -0.004 0.000 0.264 337 M C 2.229 178.121 176.300 -0.680 0.000 1.063 337 M CA 1.467 56.305 55.300 -0.770 0.000 1.119 337 M CB -1.475 30.690 32.600 -0.725 0.000 1.377 337 M HN 0.377 nan 8.290 nan 0.000 0.415 338 E N 0.219 120.241 120.200 -0.298 0.000 2.110 338 E HA -0.232 4.116 4.350 -0.004 0.000 0.193 338 E C 1.949 178.556 176.600 0.011 0.000 0.988 338 E CA 1.277 57.636 56.400 -0.068 0.000 0.804 338 E CB 0.091 29.791 29.700 -0.001 0.000 0.745 338 E HN 0.588 nan 8.360 nan 0.000 0.458 339 E N -0.720 119.481 120.200 0.001 0.000 2.072 339 E HA -0.158 4.190 4.350 -0.004 0.000 0.190 339 E C 1.787 178.524 176.600 0.227 0.000 0.982 339 E CA 0.753 57.225 56.400 0.120 0.000 0.803 339 E CB -0.051 29.745 29.700 0.159 0.000 0.755 339 E HN 0.210 nan 8.360 nan 0.000 0.453 340 F N 0.170 120.036 119.950 -0.140 0.000 2.134 340 F HA -0.138 4.387 4.527 -0.004 0.000 0.299 340 F C 2.066 177.891 175.800 0.041 0.000 1.097 340 F CA 0.779 58.713 58.000 -0.109 0.000 1.264 340 F CB -0.792 38.079 39.000 -0.215 0.000 1.001 340 F HN 0.116 nan 8.300 nan 0.000 0.479 341 F N 0.406 120.443 119.950 0.145 0.000 2.171 341 F HA -0.137 4.388 4.527 -0.004 0.000 0.300 341 F C 2.435 178.243 175.800 0.013 0.000 1.090 341 F CA 0.910 58.934 58.000 0.040 0.000 1.293 341 F CB -1.316 37.685 39.000 0.002 0.000 1.013 341 F HN -0.052 nan 8.300 nan 0.000 0.486 342 R N -0.173 120.456 120.500 0.215 0.000 2.092 342 R HA -0.184 4.154 4.340 -0.004 0.000 0.231 342 R C 2.198 178.522 176.300 0.042 0.000 1.119 342 R CA 1.322 57.486 56.100 0.108 0.000 0.970 342 R CB -0.497 29.854 30.300 0.084 0.000 0.864 342 R HN 0.366 nan 8.270 nan 0.000 0.440 343 Q N -0.082 119.724 119.800 0.009 0.000 2.119 343 Q HA -0.116 4.222 4.340 -0.004 0.000 0.201 343 Q C 1.971 177.962 176.000 -0.014 0.000 0.972 343 Q CA 1.697 57.429 55.803 -0.117 0.000 0.847 343 Q CB -0.136 28.483 28.738 -0.198 0.000 0.903 343 Q HN 0.423 nan 8.270 nan 0.000 0.433 344 G N 0.457 109.288 108.800 0.052 0.000 2.408 344 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.217 344 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.217 344 G C 0.943 175.883 174.900 0.067 0.000 1.150 344 G CA 0.950 46.093 45.100 0.072 0.000 0.776 344 G HN 0.362 nan 8.290 nan 0.000 0.542 345 D N 0.332 120.766 120.400 0.057 0.000 2.144 345 D HA -0.030 4.608 4.640 -0.004 0.000 0.200 345 D C 2.660 179.004 176.300 0.073 0.000 0.978 345 D CA 0.491 54.521 54.000 0.051 0.000 0.833 345 D CB -0.151 40.673 40.800 0.041 0.000 0.961 345 D HN 0.233 nan 8.370 nan 0.000 0.470 346 R N 0.608 121.157 120.500 0.081 0.000 2.075 346 R HA -0.049 4.289 4.340 -0.004 0.000 0.232 346 R C 2.128 178.548 176.300 0.200 0.000 1.126 346 R CA 0.794 56.972 56.100 0.131 0.000 0.963 346 R CB -0.113 30.253 30.300 0.111 0.000 0.858 346 R HN 0.351 nan 8.270 nan 0.000 0.435 347 E N 0.240 120.573 120.200 0.221 0.000 2.106 347 E HA -0.181 4.167 4.350 -0.004 0.000 0.192 347 E C 2.083 178.748 176.600 0.109 0.000 0.984 347 E CA 0.740 57.261 56.400 0.203 0.000 0.806 347 E CB -0.090 29.723 29.700 0.189 0.000 0.750 347 E HN 0.202 nan 8.360 nan 0.000 0.458 348 R N 1.257 121.813 120.500 0.092 0.000 2.115 348 R HA -0.159 4.179 4.340 -0.004 0.000 0.230 348 R C 1.892 178.229 176.300 0.062 0.000 1.111 348 R CA 1.282 57.424 56.100 0.070 0.000 0.976 348 R CB 0.095 30.440 30.300 0.074 0.000 0.870 348 R HN 0.192 nan 8.270 nan 0.000 0.445 349 E N 0.126 120.368 120.200 0.071 0.000 2.031 349 E HA -0.200 4.147 4.350 -0.004 0.000 0.193 349 E C 1.945 178.575 176.600 0.049 0.000 0.994 349 E CA 1.307 57.743 56.400 0.060 0.000 0.800 349 E CB -0.022 29.720 29.700 0.070 0.000 0.752 349 E HN 0.321 nan 8.360 nan 0.000 0.447 350 R N -0.479 120.056 120.500 0.057 0.000 2.339 350 R HA 0.017 4.354 4.340 -0.004 0.000 0.199 350 R C 1.306 177.613 176.300 0.013 0.000 1.018 350 R CA 0.543 56.661 56.100 0.030 0.000 1.036 350 R CB 0.081 30.395 30.300 0.022 0.000 0.899 350 R HN 0.329 nan 8.270 nan 0.000 0.473 351 G N 0.617 109.431 108.800 0.023 0.000 2.162 351 G HA2 -0.338 3.620 3.960 -0.004 0.000 0.260 351 G HA3 -0.338 3.620 3.960 -0.004 0.000 0.260 351 G C 0.224 175.129 174.900 0.008 0.000 0.976 351 G CA 0.287 45.395 45.100 0.014 0.000 0.655 351 G HN 0.200 nan 8.290 nan 0.000 0.533 352 M N 0.520 120.125 119.600 0.009 0.000 2.198 352 M HA 0.340 4.818 4.480 -0.004 0.000 0.315 352 M C 0.771 177.081 176.300 0.018 0.000 1.134 352 M CA 0.065 55.364 55.300 -0.001 0.000 1.171 352 M CB 0.370 32.961 32.600 -0.016 0.000 1.413 352 M HN 0.178 nan 8.290 nan 0.000 0.467 353 E N 1.475 121.682 120.200 0.011 0.000 2.360 353 E HA 0.196 4.544 4.350 -0.004 0.000 0.269 353 E C -0.814 175.806 176.600 0.033 0.000 1.022 353 E CA -0.153 56.259 56.400 0.019 0.000 0.887 353 E CB 0.599 30.305 29.700 0.010 0.000 0.990 353 E HN 0.439 nan 8.360 nan 0.000 0.426 354 I N 2.545 123.139 120.570 0.039 0.000 2.556 354 I HA -0.033 4.135 4.170 -0.004 0.000 0.284 354 I C 0.645 176.782 176.117 0.033 0.000 1.114 354 I CA 0.051 61.379 61.300 0.047 0.000 1.418 354 I CB 0.650 38.681 38.000 0.051 0.000 1.394 354 I HN 0.389 nan 8.210 nan 0.000 0.552 355 S N 7.161 122.875 115.700 0.023 0.000 2.584 355 S HA 0.166 4.634 4.470 -0.004 0.000 0.270 355 S C -2.161 172.436 174.600 -0.005 0.000 1.346 355 S CA -0.804 57.391 58.200 -0.009 0.000 1.018 355 S CB 0.278 63.443 63.200 -0.059 0.000 0.899 355 S HN 0.419 nan 8.310 nan 0.000 0.542 356 P HA 0.171 nan 4.420 nan 0.000 0.267 356 P C 0.120 177.442 177.300 0.036 0.000 1.209 356 P CA 0.418 63.527 63.100 0.016 0.000 0.763 356 P CB 0.051 31.755 31.700 0.006 0.000 0.816 357 M N 0.010 119.669 119.600 0.098 0.000 2.943 357 M HA -0.226 4.252 4.480 -0.004 0.000 0.198 357 M C -0.016 176.450 176.300 0.276 0.000 0.606 357 M CA 0.507 55.917 55.300 0.184 0.000 0.744 357 M CB -2.670 30.046 32.600 0.194 0.000 2.671 357 M HN 0.334 nan 8.290 nan 0.000 0.342 358 C N -0.039 119.380 119.300 0.199 0.000 3.336 358 C HA 0.210 4.668 4.460 -0.004 0.000 0.291 358 C C 0.853 175.995 174.990 0.254 0.000 1.363 358 C CA -0.275 58.891 59.018 0.247 0.000 1.737 358 C CB -0.092 27.672 27.740 0.039 0.000 2.274 358 C HN 0.442 nan 8.230 nan 0.000 0.663 359 D N 1.877 122.376 120.400 0.166 0.000 2.428 359 D HA 0.083 4.721 4.640 -0.004 0.000 0.221 359 D C 1.168 177.326 176.300 -0.237 0.000 1.123 359 D CA 0.019 54.016 54.000 -0.004 0.000 0.869 359 D CB 0.756 41.576 40.800 0.034 0.000 1.032 359 D HN 0.509 nan 8.370 nan 0.000 0.506 360 K N 2.896 122.878 120.400 -0.695 0.000 2.519 360 K HA -0.124 4.194 4.320 -0.004 0.000 0.196 360 K C 0.616 176.766 176.600 -0.751 0.000 1.041 360 K CA 0.963 56.448 56.287 -1.338 0.000 0.954 360 K CB 0.070 31.718 32.500 -1.421 0.000 0.774 360 K HN 0.402 nan 8.250 nan 0.000 0.480 361 H N 0.556 119.477 119.070 -0.249 0.000 2.582 361 H HA 0.171 4.725 4.556 -0.004 0.000 0.269 361 H C 0.105 175.385 175.328 -0.080 0.000 0.962 361 H CA 0.263 56.227 56.048 -0.139 0.000 1.230 361 H CB 0.465 30.172 29.762 -0.092 0.000 1.445 361 H HN 0.244 nan 8.280 nan 0.000 0.528 362 N N 0.852 119.571 118.700 0.032 0.000 2.723 362 N HA 0.379 5.117 4.740 -0.004 0.000 0.290 362 N C -0.803 174.740 175.510 0.054 0.000 1.882 362 N CA 0.009 53.086 53.050 0.045 0.000 0.851 362 N CB 1.639 40.158 38.487 0.053 0.000 1.234 362 N HN 0.111 nan 8.380 nan 0.000 0.491 363 A N -0.092 122.762 122.820 0.058 0.000 2.354 363 A HA 0.801 5.119 4.320 -0.004 0.000 0.321 363 A C -0.118 177.541 177.584 0.125 0.000 1.125 363 A CA -0.525 51.597 52.037 0.142 0.000 0.799 363 A CB 1.117 20.299 19.000 0.304 0.000 1.293 363 A HN 0.083 nan 8.150 nan 0.000 0.452 364 S N 1.146 116.921 115.700 0.125 0.000 2.216 364 S HA 0.235 4.703 4.470 -0.004 0.000 0.156 364 S C 0.994 175.646 174.600 0.086 0.000 1.665 364 S CA -0.479 57.778 58.200 0.095 0.000 1.262 364 S CB 0.672 63.916 63.200 0.073 0.000 1.207 364 S HN 0.535 nan 8.310 nan 0.000 0.427 365 V N 1.989 121.962 119.914 0.099 0.000 2.231 365 V HA -0.274 3.843 4.120 -0.004 0.000 0.250 365 V C 2.295 178.399 176.094 0.016 0.000 1.058 365 V CA 2.108 64.433 62.300 0.042 0.000 1.022 365 V CB -0.599 31.264 31.823 0.067 0.000 0.640 365 V HN 0.544 nan 8.190 nan 0.000 0.445 366 E N 0.417 120.677 120.200 0.100 0.000 2.049 366 E HA -0.231 4.117 4.350 -0.004 0.000 0.198 366 E C 2.180 178.835 176.600 0.093 0.000 1.007 366 E CA 1.626 58.128 56.400 0.170 0.000 0.809 366 E CB -0.396 29.412 29.700 0.181 0.000 0.749 366 E HN 0.609 nan 8.360 nan 0.000 0.450 367 K N 0.318 120.767 120.400 0.082 0.000 2.063 367 K HA -0.066 4.251 4.320 -0.004 0.000 0.208 367 K C 2.414 179.060 176.600 0.077 0.000 1.048 367 K CA 1.442 57.778 56.287 0.081 0.000 0.928 367 K CB -0.249 32.295 32.500 0.072 0.000 0.713 367 K HN -0.037 nan 8.250 nan 0.000 0.442 368 S N 1.129 116.859 115.700 0.049 0.000 2.368 368 S HA -0.140 4.327 4.470 -0.004 0.000 0.225 368 S C 1.962 176.597 174.600 0.059 0.000 1.030 368 S CA 1.077 59.304 58.200 0.045 0.000 0.999 368 S CB -0.141 63.062 63.200 0.005 0.000 0.844 368 S HN 0.253 nan 8.310 nan 0.000 0.459 369 Q N 0.755 120.533 119.800 -0.037 0.000 2.084 369 Q HA -0.039 4.299 4.340 -0.004 0.000 0.202 369 Q C 2.439 178.511 176.000 0.119 0.000 0.978 369 Q CA 1.043 56.816 55.803 -0.050 0.000 0.844 369 Q CB -0.894 27.491 28.738 -0.588 0.000 0.898 369 Q HN 0.432 nan 8.270 nan 0.000 0.426 370 V N 0.241 120.225 119.914 0.116 0.000 2.343 370 V HA -0.199 3.919 4.120 -0.004 0.000 0.247 370 V C 2.305 178.528 176.094 0.215 0.000 1.051 370 V CA 1.938 64.343 62.300 0.176 0.000 1.036 370 V CB -1.204 30.717 31.823 0.164 0.000 0.654 370 V HN 0.447 nan 8.190 nan 0.000 0.451 371 G N -0.891 108.055 108.800 0.243 0.000 2.422 371 G HA2 -0.307 3.651 3.960 -0.004 0.000 0.218 371 G HA3 -0.307 3.651 3.960 -0.004 0.000 0.218 371 G C 1.533 176.694 174.900 0.434 0.000 1.146 371 G CA 0.919 46.235 45.100 0.360 0.000 0.769 371 G HN 0.464 nan 8.290 nan 0.000 0.547 372 F N 1.491 121.533 119.950 0.154 0.000 2.134 372 F HA 0.053 4.578 4.527 -0.004 0.000 0.299 372 F C 2.402 178.291 175.800 0.150 0.000 1.097 372 F CA 0.688 58.762 58.000 0.124 0.000 1.264 372 F CB -0.310 38.720 39.000 0.049 0.000 1.001 372 F HN 0.115 nan 8.300 nan 0.000 0.479 373 I N -0.096 120.502 120.570 0.048 0.000 2.202 373 I HA -0.272 3.896 4.170 -0.004 0.000 0.242 373 I C 2.147 178.282 176.117 0.030 0.000 1.091 373 I CA 1.461 62.731 61.300 -0.049 0.000 1.368 373 I CB -0.544 37.496 38.000 0.066 0.000 1.058 373 I HN 0.046 nan 8.210 nan 0.000 0.410 374 D N 0.240 120.676 120.400 0.059 0.000 2.117 374 D HA -0.183 4.455 4.640 -0.004 0.000 0.197 374 D C 1.927 178.105 176.300 -0.202 0.000 0.987 374 D CA 1.775 55.710 54.000 -0.109 0.000 0.829 374 D CB -0.098 40.575 40.800 -0.211 0.000 0.961 374 D HN 0.390 nan 8.370 nan 0.000 0.460 375 Y N -0.401 119.949 120.300 0.082 0.000 2.497 375 Y HA 0.252 4.800 4.550 -0.004 0.000 0.265 375 Y C 2.074 178.055 175.900 0.134 0.000 1.111 375 Y CA 0.090 58.256 58.100 0.110 0.000 1.288 375 Y CB 0.491 39.024 38.460 0.122 0.000 1.082 375 Y HN -0.061 nan 8.280 nan 0.000 0.536 376 I N -2.589 118.092 120.570 0.185 0.000 3.674 376 I HA -0.056 4.112 4.170 -0.004 0.000 0.248 376 I C 1.777 177.858 176.117 -0.060 0.000 1.134 376 I CA 0.223 61.565 61.300 0.070 0.000 1.519 376 I CB -0.366 37.610 38.000 -0.039 0.000 1.598 376 I HN -0.244 nan 8.210 nan 0.000 0.442 377 V N 1.595 121.310 119.914 -0.332 0.000 2.233 377 V HA -0.326 3.791 4.120 -0.004 0.000 0.247 377 V C 2.530 178.667 176.094 0.071 0.000 1.050 377 V CA 2.405 64.572 62.300 -0.222 0.000 1.010 377 V CB -1.039 30.499 31.823 -0.475 0.000 0.637 377 V HN 0.497 nan 8.190 nan 0.000 0.444 378 H N 0.954 120.015 119.070 -0.015 0.000 2.353 378 H HA -0.088 4.466 4.556 -0.004 0.000 0.300 378 H C 0.007 175.389 175.328 0.090 0.000 1.090 378 H CA 2.112 58.192 56.048 0.053 0.000 1.327 378 H CB -1.096 28.669 29.762 0.005 0.000 1.383 378 H HN 0.323 nan 8.280 nan 0.000 0.508 379 P HA -0.148 nan 4.420 nan 0.000 0.216 379 P C 1.925 179.314 177.300 0.148 0.000 1.150 379 P CA 0.981 64.211 63.100 0.217 0.000 0.837 379 P CB -0.114 31.698 31.700 0.187 0.000 0.786 380 L N -1.837 119.473 121.223 0.146 0.000 2.007 380 L HA 0.032 4.370 4.340 -0.004 0.000 0.205 380 L C 2.034 178.906 176.870 0.004 0.000 1.073 380 L CA 1.642 56.532 54.840 0.083 0.000 0.744 380 L CB -1.558 40.551 42.059 0.083 0.000 0.898 380 L HN -0.077 nan 8.230 nan 0.000 0.435 381 W N 0.627 121.900 121.300 -0.044 0.000 2.421 381 W HA -0.153 4.505 4.660 -0.003 0.000 0.270 381 W C 2.610 179.094 176.519 -0.060 0.000 1.233 381 W CA 1.499 58.806 57.345 -0.062 0.000 1.226 381 W CB -0.009 29.354 29.460 -0.162 0.000 1.121 381 W HN 0.366 nan 8.180 nan 0.000 0.579 382 E N -0.524 119.709 120.200 0.056 0.000 2.152 382 E HA -0.152 4.195 4.350 -0.004 0.000 0.192 382 E C 1.741 178.382 176.600 0.069 0.000 0.983 382 E CA 1.664 58.063 56.400 -0.001 0.000 0.818 382 E CB -0.011 29.668 29.700 -0.034 0.000 0.758 382 E HN 0.139 nan 8.360 nan 0.000 0.467 383 T N 0.734 115.337 114.554 0.081 0.000 2.812 383 T HA -0.151 4.196 4.350 -0.004 0.000 0.264 383 T C 1.316 176.060 174.700 0.072 0.000 1.042 383 T CA 0.898 63.038 62.100 0.065 0.000 1.140 383 T CB -0.474 68.430 68.868 0.060 0.000 0.870 383 T HN 0.420 nan 8.240 nan 0.000 0.445 384 W N 2.212 123.456 121.300 -0.092 0.000 2.374 384 W HA -0.061 4.597 4.660 -0.004 0.000 0.288 384 W C 2.344 178.839 176.519 -0.040 0.000 1.218 384 W CA 1.023 58.296 57.345 -0.121 0.000 1.245 384 W CB -0.355 28.923 29.460 -0.303 0.000 1.126 384 W HN 0.311 nan 8.180 nan 0.000 0.545 385 A N 0.614 123.500 122.820 0.111 0.000 1.898 385 A HA -0.232 4.085 4.320 -0.004 0.000 0.216 385 A C 1.571 179.130 177.584 -0.041 0.000 1.181 385 A CA 2.118 54.171 52.037 0.028 0.000 0.620 385 A CB -1.045 17.986 19.000 0.053 0.000 0.819 385 A HN 0.217 nan 8.150 nan 0.000 0.442 386 D N -0.828 119.565 120.400 -0.013 0.000 2.178 386 D HA -0.090 4.548 4.640 -0.004 0.000 0.202 386 D C 1.719 177.972 176.300 -0.077 0.000 0.974 386 D CA 0.818 54.821 54.000 0.005 0.000 0.841 386 D CB -0.127 40.675 40.800 0.004 0.000 0.953 386 D HN 0.345 nan 8.370 nan 0.000 0.478 387 L N 0.110 121.210 121.223 -0.205 0.000 2.109 387 L HA -0.021 4.316 4.340 -0.004 0.000 0.207 387 L C 1.505 178.177 176.870 -0.330 0.000 1.086 387 L CA 1.036 55.694 54.840 -0.304 0.000 0.760 387 L CB 0.105 41.875 42.059 -0.482 0.000 0.910 387 L HN 0.077 nan 8.230 nan 0.000 0.437 388 V N -3.067 116.612 119.914 -0.391 0.000 3.006 388 V HA 0.249 4.367 4.120 -0.004 0.000 0.357 388 V C 0.676 176.703 176.094 -0.112 0.000 1.377 388 V CA -0.775 61.354 62.300 -0.284 0.000 1.198 388 V CB -1.284 30.308 31.823 -0.385 0.000 1.216 388 V HN 0.328 nan 8.190 nan 0.000 0.520 389 H N 4.493 123.470 119.070 -0.155 0.000 3.167 389 H HA 0.152 4.705 4.556 -0.004 0.000 0.306 389 H C -1.938 173.344 175.328 -0.077 0.000 0.965 389 H CA -0.138 55.854 56.048 -0.094 0.000 1.408 389 H CB 1.802 31.517 29.762 -0.078 0.000 1.406 389 H HN 0.399 nan 8.280 nan 0.000 0.576 390 P HA 0.138 nan 4.420 nan 0.000 0.274 390 P C 0.064 177.245 177.300 -0.198 0.000 1.673 390 P CA -0.275 62.565 63.100 -0.434 0.000 1.193 390 P CB 0.470 31.875 31.700 -0.492 0.000 1.571 391 D N 1.867 122.202 120.400 -0.108 0.000 2.172 391 D HA -0.172 4.465 4.640 -0.004 0.000 0.196 391 D C 1.719 177.977 176.300 -0.069 0.000 0.999 391 D CA 1.855 55.814 54.000 -0.068 0.000 0.856 391 D CB -0.510 40.267 40.800 -0.039 0.000 0.934 391 D HN 0.259 nan 8.370 nan 0.000 0.453 392 A N -0.054 122.732 122.820 -0.055 0.000 2.379 392 A HA 0.093 4.411 4.320 -0.004 0.000 0.236 392 A C 1.751 179.271 177.584 -0.106 0.000 1.272 392 A CA -0.014 51.998 52.037 -0.043 0.000 0.886 392 A CB -0.001 19.105 19.000 0.177 0.000 0.962 392 A HN -0.019 nan 8.150 nan 0.000 0.504 393 Q N 1.175 120.897 119.800 -0.131 0.000 2.112 393 Q HA -0.218 4.119 4.340 -0.004 0.000 0.206 393 Q C 1.073 177.003 176.000 -0.118 0.000 0.987 393 Q CA 2.459 58.183 55.803 -0.132 0.000 0.858 393 Q CB -0.239 28.412 28.738 -0.145 0.000 0.905 393 Q HN 0.610 nan 8.270 nan 0.000 0.420 394 D N -0.622 119.703 120.400 -0.125 0.000 2.144 394 D HA -0.098 4.539 4.640 -0.004 0.000 0.200 394 D C 1.907 178.108 176.300 -0.165 0.000 0.978 394 D CA 1.112 55.043 54.000 -0.114 0.000 0.833 394 D CB -0.087 40.657 40.800 -0.094 0.000 0.961 394 D HN 0.385 nan 8.370 nan 0.000 0.470 395 I N 0.445 120.846 120.570 -0.281 0.000 2.202 395 I HA -0.226 3.942 4.170 -0.004 0.000 0.242 395 I C 2.338 178.254 176.117 -0.335 0.000 1.091 395 I CA 0.454 61.491 61.300 -0.439 0.000 1.368 395 I CB -0.134 37.387 38.000 -0.798 0.000 1.058 395 I HN -0.008 nan 8.210 nan 0.000 0.410 396 L N 0.814 121.894 121.223 -0.238 0.000 2.187 396 L HA -0.229 4.109 4.340 -0.004 0.000 0.213 396 L C 1.857 178.668 176.870 -0.098 0.000 1.100 396 L CA 1.948 56.689 54.840 -0.165 0.000 0.765 396 L CB -0.763 41.239 42.059 -0.096 0.000 0.904 396 L HN 0.219 nan 8.230 nan 0.000 0.437 397 D N -1.566 118.786 120.400 -0.080 0.000 2.162 397 D HA -0.096 4.542 4.640 -0.004 0.000 0.203 397 D C 1.955 178.245 176.300 -0.018 0.000 0.967 397 D CA 1.613 55.596 54.000 -0.029 0.000 0.840 397 D CB -0.074 40.711 40.800 -0.025 0.000 0.972 397 D HN 0.347 nan 8.370 nan 0.000 0.482 398 T N 1.666 116.191 114.554 -0.048 0.000 2.867 398 T HA -0.114 4.233 4.350 -0.004 0.000 0.268 398 T C 1.915 176.603 174.700 -0.020 0.000 1.057 398 T CA 0.375 62.462 62.100 -0.021 0.000 1.136 398 T CB -0.135 68.721 68.868 -0.019 0.000 0.874 398 T HN 0.024 nan 8.240 nan 0.000 0.466 399 L N 1.616 122.793 121.223 -0.076 0.000 1.988 399 L HA 0.005 4.343 4.340 -0.004 0.000 0.207 399 L C 2.279 179.184 176.870 0.059 0.000 1.071 399 L CA 1.809 56.608 54.840 -0.068 0.000 0.744 399 L CB -0.765 41.202 42.059 -0.154 0.000 0.893 399 L HN 0.189 nan 8.230 nan 0.000 0.433 400 E N -0.440 119.812 120.200 0.087 0.000 2.118 400 E HA -0.251 4.097 4.350 -0.004 0.000 0.195 400 E C 1.737 178.409 176.600 0.121 0.000 0.992 400 E CA 1.463 57.938 56.400 0.126 0.000 0.804 400 E CB -0.157 29.612 29.700 0.115 0.000 0.741 400 E HN 0.581 nan 8.360 nan 0.000 0.458 401 D N 0.316 120.778 120.400 0.104 0.000 2.084 401 D HA -0.110 4.528 4.640 -0.004 0.000 0.196 401 D C 1.663 178.083 176.300 0.201 0.000 0.985 401 D CA 0.794 54.869 54.000 0.125 0.000 0.826 401 D CB -0.316 40.537 40.800 0.088 0.000 0.978 401 D HN 0.063 nan 8.370 nan 0.000 0.456 402 N N 0.618 119.445 118.700 0.211 0.000 2.149 402 N HA -0.152 4.585 4.740 -0.004 0.000 0.188 402 N C 1.773 177.576 175.510 0.488 0.000 1.019 402 N CA 0.458 53.724 53.050 0.360 0.000 0.857 402 N CB -0.149 38.571 38.487 0.389 0.000 0.997 402 N HN 0.088 nan 8.380 nan 0.000 0.426 403 R N 1.664 122.370 120.500 0.343 0.000 2.091 403 R HA -0.101 4.236 4.340 -0.004 0.000 0.238 403 R C 1.347 177.822 176.300 0.291 0.000 1.136 403 R CA 1.274 57.561 56.100 0.313 0.000 0.959 403 R CB -0.131 30.284 30.300 0.192 0.000 0.856 403 R HN 0.208 nan 8.270 nan 0.000 0.437 404 E N -0.866 119.475 120.200 0.236 0.000 2.072 404 E HA -0.181 4.167 4.350 -0.004 0.000 0.190 404 E C 1.653 178.367 176.600 0.191 0.000 0.982 404 E CA 0.800 57.306 56.400 0.176 0.000 0.803 404 E CB -0.593 29.187 29.700 0.133 0.000 0.755 404 E HN 0.404 nan 8.360 nan 0.000 0.453 405 W N 0.786 122.131 121.300 0.075 0.000 2.333 405 W HA -0.280 4.378 4.660 -0.004 0.000 0.316 405 W C 2.029 178.528 176.519 -0.034 0.000 1.215 405 W CA 1.779 59.120 57.345 -0.006 0.000 1.278 405 W CB -0.617 28.811 29.460 -0.054 0.000 1.154 405 W HN 0.071 nan 8.180 nan 0.000 0.486 406 Y N 0.454 120.959 120.300 0.341 0.000 2.224 406 Y HA -0.287 4.261 4.550 -0.003 0.000 0.289 406 Y C 2.681 178.570 175.900 -0.017 0.000 1.146 406 Y CA 2.262 60.452 58.100 0.149 0.000 1.182 406 Y CB -1.204 37.423 38.460 0.279 0.000 0.983 406 Y HN 0.070 nan 8.280 nan 0.000 0.524 407 Q N 0.676 120.585 119.800 0.182 0.000 2.061 407 Q HA -0.165 4.173 4.340 -0.004 0.000 0.204 407 Q C 2.008 178.000 176.000 -0.013 0.000 0.984 407 Q CA 2.244 58.100 55.803 0.089 0.000 0.846 407 Q CB -0.665 28.127 28.738 0.090 0.000 0.902 407 Q HN 0.364 nan 8.270 nan 0.000 0.421 408 S N -1.687 113.962 115.700 -0.085 0.000 2.803 408 S HA 0.024 4.491 4.470 -0.004 0.000 0.226 408 S C 0.855 175.307 174.600 -0.247 0.000 0.962 408 S CA 0.673 58.784 58.200 -0.148 0.000 0.968 408 S CB -0.170 62.933 63.200 -0.161 0.000 0.786 408 S HN 0.361 nan 8.310 nan 0.000 0.527 409 T N 1.243 115.650 114.554 -0.245 0.000 2.971 409 T HA 0.374 4.722 4.350 -0.004 0.000 0.252 409 T C 0.510 175.138 174.700 -0.119 0.000 1.022 409 T CA -0.369 61.560 62.100 -0.285 0.000 0.980 409 T CB -0.046 68.560 68.868 -0.436 0.000 1.044 409 T HN 0.420 nan 8.240 nan 0.000 0.501 410 I N 4.964 125.503 120.570 -0.052 0.000 2.587 410 I HA 0.126 4.294 4.170 -0.004 0.000 0.284 410 I C -1.401 174.704 176.117 -0.020 0.000 1.134 410 I CA -1.580 59.715 61.300 -0.008 0.000 1.410 410 I CB 0.361 38.373 38.000 0.021 0.000 1.392 410 I HN 0.103 nan 8.210 nan 0.000 0.545 411 P HA 0.247 nan 4.420 nan 0.000 0.293 411 P C -0.842 176.455 177.300 -0.005 0.000 1.298 411 P CA -0.272 62.819 63.100 -0.015 0.000 0.757 411 P CB 0.946 32.640 31.700 -0.009 0.000 1.262 412 Q N 0.000 119.797 119.800 -0.004 0.000 2.315 412 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 412 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 412 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 412 Q HN 0.000 nan 8.270 nan 0.000 0.481