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 2a68_1_F DATA FIRST_RESID 74 DATA SEQUENCE KISTSDPVRQ YLHEIGQVPL LTLEEEVELA RKVEEGMEAI KKLSEITGLD DATA SEQUENCE PDLIREVVRA KILGSARVRH IPGLKETLDP KTVEEIDQKL KSLPKEHKRY DATA SEQUENCE LHIAREGEAA RQHLIEANLR LVVSIAKKYT GRGLSFLDLI QEGNQGLIRA DATA SEQUENCE VEKFEYKRRF KFSTYATWWI RQAINRAIAD QARTIRIPVH MVETINKLSR DATA SEQUENCE TARQLQQELG REPTYEEIAE AMGPGWDAKR VEETLKIAQE PVSLETPIGD DATA SEQUENCE EKDSFYGDFI PDEHLPSPVD AATQSLLSEE LEKALSKLSE REAMVLKLRK DATA SEQUENCE GLIDGXXXXX EEVGAFFGVT RERIRQIENK ALRKLKYHES RTRKLRDFLD 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 74 K HA 0.000 nan 4.320 nan 0.000 0.191 74 K C 0.000 176.585 176.600 -0.025 0.000 0.988 74 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 74 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 75 I N 1.695 122.247 120.570 -0.030 0.000 2.336 75 I HA 0.209 4.379 4.170 -0.000 0.000 0.292 75 I C 1.436 177.523 176.117 -0.049 0.000 0.991 75 I CA 0.448 61.728 61.300 -0.033 0.000 1.227 75 I CB 1.691 39.674 38.000 -0.028 0.000 1.366 75 I HN 0.448 nan 8.210 nan 0.000 0.466 76 S N 2.772 118.443 115.700 -0.049 0.000 2.399 76 S HA -0.150 4.320 4.470 -0.000 0.000 0.231 76 S C 1.791 176.333 174.600 -0.097 0.000 1.022 76 S CA 2.145 60.307 58.200 -0.064 0.000 0.983 76 S CB 0.004 63.178 63.200 -0.044 0.000 0.803 76 S HN 0.848 nan 8.310 nan 0.000 0.480 77 T N 1.730 116.219 114.554 -0.110 0.000 2.701 77 T HA -0.087 4.263 4.350 -0.000 0.000 0.263 77 T C 2.218 176.810 174.700 -0.181 0.000 1.040 77 T CA 1.609 63.602 62.100 -0.179 0.000 1.147 77 T CB -0.638 68.099 68.868 -0.218 0.000 0.865 77 T HN 0.689 nan 8.240 nan 0.000 0.426 78 S N 2.157 117.773 115.700 -0.139 0.000 2.368 78 S HA -0.271 4.199 4.470 -0.000 0.000 0.226 78 S C 1.875 176.382 174.600 -0.154 0.000 1.044 78 S CA 1.601 59.723 58.200 -0.129 0.000 1.062 78 S CB -0.888 62.258 63.200 -0.090 0.000 0.931 78 S HN 0.445 nan 8.310 nan 0.000 0.440 79 D N 2.560 122.875 120.400 -0.142 0.000 2.103 79 D HA -0.037 4.603 4.640 -0.000 0.000 0.190 79 D C -0.639 175.518 176.300 -0.239 0.000 0.997 79 D CA 1.441 55.346 54.000 -0.158 0.000 0.833 79 D CB -1.372 39.356 40.800 -0.119 0.000 0.961 79 D HN 0.251 nan 8.370 nan 0.000 0.447 80 P HA -0.096 nan 4.420 nan 0.000 0.215 80 P C 1.920 178.938 177.300 -0.471 0.000 1.157 80 P CA 0.841 63.660 63.100 -0.468 0.000 0.868 80 P CB 0.061 31.559 31.700 -0.337 0.000 0.788 81 V N 0.054 119.827 119.914 -0.233 0.000 2.231 81 V HA -0.313 3.807 4.120 -0.000 0.000 0.250 81 V C 2.570 178.555 176.094 -0.181 0.000 1.058 81 V CA 2.165 64.395 62.300 -0.118 0.000 1.022 81 V CB -1.035 30.709 31.823 -0.133 0.000 0.640 81 V HN 0.062 nan 8.190 nan 0.000 0.445 82 R N -0.825 119.503 120.500 -0.286 0.000 2.083 82 R HA -0.201 4.139 4.340 -0.000 0.000 0.237 82 R C 2.551 178.554 176.300 -0.495 0.000 1.137 82 R CA 1.831 57.624 56.100 -0.511 0.000 0.951 82 R CB -0.321 29.703 30.300 -0.460 0.000 0.851 82 R HN 0.573 nan 8.270 nan 0.000 0.434 83 Q N -0.676 118.910 119.800 -0.357 0.000 2.029 83 Q HA -0.246 4.094 4.340 -0.000 0.000 0.209 83 Q C 1.973 177.866 176.000 -0.179 0.000 0.999 83 Q CA 2.415 58.042 55.803 -0.292 0.000 0.857 83 Q CB -0.244 28.214 28.738 -0.466 0.000 0.926 83 Q HN 0.540 nan 8.270 nan 0.000 0.415 84 Y N -0.371 119.903 120.300 -0.043 0.000 2.314 84 Y HA -0.026 4.524 4.550 -0.000 0.000 0.294 84 Y C 2.246 178.149 175.900 0.005 0.000 1.119 84 Y CA 0.111 58.208 58.100 -0.006 0.000 1.179 84 Y CB -0.408 38.048 38.460 -0.006 0.000 1.025 84 Y HN 0.013 nan 8.280 nan 0.000 0.541 85 L N -0.351 120.957 121.223 0.141 0.000 2.079 85 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 85 L C 2.403 179.354 176.870 0.134 0.000 1.081 85 L CA 1.351 56.244 54.840 0.088 0.000 0.752 85 L CB -0.496 41.563 42.059 0.001 0.000 0.896 85 L HN 0.385 nan 8.230 nan 0.000 0.433 86 H N -0.644 118.453 119.070 0.045 0.000 2.357 86 H HA -0.172 4.384 4.556 -0.000 0.000 0.301 86 H C 2.167 177.520 175.328 0.042 0.000 1.082 86 H CA 1.406 57.471 56.048 0.028 0.000 1.342 86 H CB -0.012 29.752 29.762 0.004 0.000 1.389 86 H HN 0.301 nan 8.280 nan 0.000 0.511 87 E N -0.006 120.311 120.200 0.195 0.000 2.150 87 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 87 E C 2.163 178.838 176.600 0.125 0.000 0.985 87 E CA 0.654 57.137 56.400 0.138 0.000 0.814 87 E CB -0.027 29.754 29.700 0.134 0.000 0.752 87 E HN 0.394 nan 8.360 nan 0.000 0.466 88 I N -0.405 120.244 120.570 0.132 0.000 2.353 88 I HA -0.099 4.071 4.170 -0.000 0.000 0.248 88 I C 2.397 178.569 176.117 0.092 0.000 1.119 88 I CA 0.987 62.350 61.300 0.106 0.000 1.417 88 I CB -0.422 37.636 38.000 0.096 0.000 1.078 88 I HN 0.156 nan 8.210 nan 0.000 0.421 89 G N 0.052 108.915 108.800 0.105 0.000 2.450 89 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 89 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 89 G C 1.650 176.589 174.900 0.064 0.000 1.130 89 G CA 0.495 45.648 45.100 0.089 0.000 0.760 89 G HN 0.402 nan 8.290 nan 0.000 0.557 90 Q N -0.821 119.018 119.800 0.066 0.000 2.376 90 Q HA 0.126 4.466 4.340 -0.000 0.000 0.206 90 Q C 0.261 176.294 176.000 0.054 0.000 0.921 90 Q CA 0.523 56.354 55.803 0.048 0.000 0.911 90 Q CB 0.917 29.680 28.738 0.041 0.000 1.032 90 Q HN 0.422 nan 8.270 nan 0.000 0.510 91 V N 0.721 120.677 119.914 0.070 0.000 2.546 91 V HA 0.296 4.416 4.120 -0.000 0.000 0.260 91 V C -2.679 173.458 176.094 0.071 0.000 0.933 91 V CA -1.666 60.676 62.300 0.071 0.000 0.994 91 V CB 0.273 32.158 31.823 0.103 0.000 1.160 91 V HN -0.019 nan 8.190 nan 0.000 0.523 92 P HA 0.422 nan 4.420 nan 0.000 0.276 92 P C -0.351 176.979 177.300 0.050 0.000 1.252 92 P CA -0.301 62.834 63.100 0.057 0.000 0.802 92 P CB 1.218 32.948 31.700 0.049 0.000 1.035 93 L N 1.470 122.726 121.223 0.055 0.000 2.292 93 L HA 0.277 4.617 4.340 -0.000 0.000 0.284 93 L C 0.679 177.572 176.870 0.040 0.000 1.065 93 L CA -1.170 53.697 54.840 0.045 0.000 0.806 93 L CB 0.740 42.834 42.059 0.059 0.000 1.175 93 L HN 0.288 nan 8.230 nan 0.000 0.431 94 L N 2.844 124.083 121.223 0.028 0.000 2.499 94 L HA -0.020 4.320 4.340 -0.000 0.000 0.281 94 L C 1.525 178.416 176.870 0.036 0.000 1.234 94 L CA 0.929 55.785 54.840 0.027 0.000 0.839 94 L CB 0.863 42.933 42.059 0.018 0.000 1.104 94 L HN 0.694 nan 8.230 nan 0.000 0.500 95 T N 3.881 118.457 114.554 0.036 0.000 2.565 95 T HA -0.247 4.103 4.350 -0.000 0.000 0.265 95 T C 1.516 176.246 174.700 0.049 0.000 1.082 95 T CA 2.608 64.733 62.100 0.043 0.000 1.173 95 T CB -0.297 68.594 68.868 0.037 0.000 0.864 95 T HN 0.549 nan 8.240 nan 0.000 0.425 96 L N -0.463 120.786 121.223 0.043 0.000 2.379 96 L HA 0.144 4.484 4.340 -0.000 0.000 0.190 96 L C 2.789 179.685 176.870 0.043 0.000 1.111 96 L CA 0.215 55.084 54.840 0.049 0.000 0.820 96 L CB -0.552 41.533 42.059 0.044 0.000 1.046 96 L HN -0.010 nan 8.230 nan 0.000 0.485 97 E N 1.362 121.580 120.200 0.029 0.000 2.019 97 E HA -0.270 4.080 4.350 -0.000 0.000 0.208 97 E C 1.926 178.532 176.600 0.009 0.000 1.030 97 E CA 1.714 58.125 56.400 0.017 0.000 0.856 97 E CB -0.541 29.164 29.700 0.008 0.000 0.781 97 E HN 0.410 nan 8.360 nan 0.000 0.471 98 E N 0.509 120.711 120.200 0.004 0.000 2.130 98 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 98 E C 2.174 178.773 176.600 -0.001 0.000 0.998 98 E CA 1.258 57.651 56.400 -0.010 0.000 0.806 98 E CB -0.111 29.583 29.700 -0.010 0.000 0.738 98 E HN 0.315 nan 8.360 nan 0.000 0.459 99 E N -0.058 120.157 120.200 0.025 0.000 2.107 99 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 99 E C 2.038 178.659 176.600 0.035 0.000 0.982 99 E CA 0.560 56.981 56.400 0.035 0.000 0.809 99 E CB 0.251 29.992 29.700 0.069 0.000 0.756 99 E HN 0.033 nan 8.360 nan 0.000 0.459 100 V N 0.770 120.713 119.914 0.049 0.000 2.237 100 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 100 V C 2.121 178.205 176.094 -0.016 0.000 1.046 100 V CA 2.076 64.413 62.300 0.061 0.000 1.007 100 V CB -0.412 31.454 31.823 0.071 0.000 0.638 100 V HN 0.263 nan 8.190 nan 0.000 0.445 101 E N -0.070 120.114 120.200 -0.027 0.000 2.035 101 E HA -0.269 4.081 4.350 -0.000 0.000 0.204 101 E C 2.152 178.695 176.600 -0.095 0.000 1.025 101 E CA 2.189 58.552 56.400 -0.061 0.000 0.835 101 E CB -0.334 29.335 29.700 -0.051 0.000 0.764 101 E HN 0.483 nan 8.360 nan 0.000 0.457 102 L N 0.033 121.210 121.223 -0.077 0.000 2.013 102 L HA -0.288 4.052 4.340 -0.000 0.000 0.212 102 L C 2.585 179.380 176.870 -0.124 0.000 1.073 102 L CA 1.242 56.033 54.840 -0.081 0.000 0.753 102 L CB -0.721 41.308 42.059 -0.050 0.000 0.890 102 L HN 0.260 nan 8.230 nan 0.000 0.432 103 A N -0.002 122.743 122.820 -0.125 0.000 1.859 103 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 103 A C 2.427 179.762 177.584 -0.414 0.000 1.198 103 A CA 2.189 54.125 52.037 -0.168 0.000 0.629 103 A CB -0.754 18.249 19.000 0.005 0.000 0.830 103 A HN 0.331 nan 8.150 nan 0.000 0.446 104 R N -0.362 119.820 120.500 -0.530 0.000 2.103 104 R HA -0.181 4.159 4.340 -0.000 0.000 0.242 104 R C 2.243 178.292 176.300 -0.417 0.000 1.142 104 R CA 2.005 57.667 56.100 -0.730 0.000 0.960 104 R CB -0.234 29.822 30.300 -0.406 0.000 0.858 104 R HN 0.585 nan 8.270 nan 0.000 0.439 105 K N -0.402 119.848 120.400 -0.249 0.000 2.097 105 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 105 K C 2.034 178.551 176.600 -0.137 0.000 1.050 105 K CA 1.289 57.482 56.287 -0.157 0.000 0.938 105 K CB -0.022 32.418 32.500 -0.101 0.000 0.718 105 K HN 0.047 nan 8.250 nan 0.000 0.442 106 V N 2.050 121.875 119.914 -0.149 0.000 2.295 106 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 106 V C 2.297 178.329 176.094 -0.104 0.000 1.049 106 V CA 1.720 63.955 62.300 -0.107 0.000 1.024 106 V CB -0.352 31.409 31.823 -0.104 0.000 0.648 106 V HN 0.307 nan 8.190 nan 0.000 0.447 107 E N -0.121 119.979 120.200 -0.167 0.000 2.031 107 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 107 E C 2.281 178.841 176.600 -0.067 0.000 0.994 107 E CA 1.502 57.837 56.400 -0.108 0.000 0.800 107 E CB -0.231 29.386 29.700 -0.138 0.000 0.752 107 E HN 0.558 nan 8.360 nan 0.000 0.447 108 E N 0.460 120.595 120.200 -0.108 0.000 2.160 108 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 108 E C 1.920 178.493 176.600 -0.045 0.000 0.991 108 E CA 1.344 57.698 56.400 -0.077 0.000 0.810 108 E CB -0.689 28.943 29.700 -0.114 0.000 0.742 108 E HN 0.293 nan 8.360 nan 0.000 0.466 109 G N 0.755 109.530 108.800 -0.042 0.000 2.433 109 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.216 109 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.216 109 G C 1.651 176.562 174.900 0.019 0.000 1.186 109 G CA 1.104 46.198 45.100 -0.010 0.000 0.779 109 G HN 0.388 nan 8.290 nan 0.000 0.543 110 M N 0.148 119.754 119.600 0.010 0.000 2.115 110 M HA -0.120 4.360 4.480 -0.000 0.000 0.258 110 M C 2.483 178.816 176.300 0.054 0.000 1.071 110 M CA 2.154 57.469 55.300 0.026 0.000 1.100 110 M CB -0.351 32.259 32.600 0.017 0.000 1.292 110 M HN 0.254 nan 8.290 nan 0.000 0.415 111 E N -0.113 120.124 120.200 0.062 0.000 2.171 111 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 111 E C 1.855 178.580 176.600 0.208 0.000 0.997 111 E CA 1.314 57.780 56.400 0.110 0.000 0.810 111 E CB -0.133 29.626 29.700 0.098 0.000 0.738 111 E HN 0.684 nan 8.360 nan 0.000 0.467 112 A N 1.204 124.140 122.820 0.194 0.000 1.840 112 A HA -0.144 4.176 4.320 -0.000 0.000 0.214 112 A C 2.155 179.884 177.584 0.242 0.000 1.198 112 A CA 0.959 53.214 52.037 0.363 0.000 0.608 112 A CB -0.625 18.473 19.000 0.163 0.000 0.839 112 A HN 0.138 nan 8.150 nan 0.000 0.443 113 I N -0.162 120.480 120.570 0.120 0.000 2.194 113 I HA -0.342 3.828 4.170 -0.000 0.000 0.246 113 I C 2.483 178.624 176.117 0.039 0.000 1.093 113 I CA 1.883 63.222 61.300 0.064 0.000 1.355 113 I CB -0.397 37.626 38.000 0.039 0.000 1.046 113 I HN 0.324 nan 8.210 nan 0.000 0.413 114 K N 0.677 121.104 120.400 0.045 0.000 2.026 114 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 114 K C 2.107 178.697 176.600 -0.016 0.000 1.048 114 K CA 1.095 57.393 56.287 0.018 0.000 0.929 114 K CB -0.129 32.389 32.500 0.029 0.000 0.713 114 K HN 0.131 nan 8.250 nan 0.000 0.439 115 K N 1.083 121.474 120.400 -0.014 0.000 2.280 115 K HA -0.067 4.253 4.320 -0.000 0.000 0.202 115 K C 2.062 178.537 176.600 -0.209 0.000 1.047 115 K CA 0.974 57.169 56.287 -0.154 0.000 0.942 115 K CB -0.242 32.065 32.500 -0.322 0.000 0.739 115 K HN 0.197 nan 8.250 nan 0.000 0.457 116 L N 0.605 121.766 121.223 -0.105 0.000 2.072 116 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 116 L C 2.246 179.058 176.870 -0.096 0.000 1.079 116 L CA 0.886 55.668 54.840 -0.097 0.000 0.752 116 L CB -0.388 41.663 42.059 -0.013 0.000 0.906 116 L HN 0.034 nan 8.230 nan 0.000 0.436 117 S N -0.277 115.385 115.700 -0.063 0.000 2.382 117 S HA -0.194 4.276 4.470 -0.000 0.000 0.228 117 S C 1.786 176.341 174.600 -0.075 0.000 1.027 117 S CA 1.280 59.447 58.200 -0.055 0.000 0.991 117 S CB -0.246 62.935 63.200 -0.032 0.000 0.823 117 S HN 0.456 nan 8.310 nan 0.000 0.469 118 E N 0.740 120.883 120.200 -0.094 0.000 2.077 118 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 118 E C 1.812 178.330 176.600 -0.137 0.000 0.989 118 E CA 1.200 57.538 56.400 -0.104 0.000 0.800 118 E CB -0.283 29.349 29.700 -0.114 0.000 0.746 118 E HN 0.549 nan 8.360 nan 0.000 0.452 119 I N 0.392 120.841 120.570 -0.201 0.000 3.226 119 I HA -0.077 4.093 4.170 -0.000 0.000 0.277 119 I C 1.740 177.748 176.117 -0.182 0.000 1.243 119 I CA 0.724 61.869 61.300 -0.259 0.000 1.459 119 I CB 0.209 37.904 38.000 -0.509 0.000 1.093 119 I HN -0.013 nan 8.210 nan 0.000 0.453 120 T N -0.458 114.015 114.554 -0.134 0.000 3.015 120 T HA 0.243 4.593 4.350 -0.000 0.000 0.250 120 T C 1.708 176.369 174.700 -0.064 0.000 1.057 120 T CA 0.625 62.671 62.100 -0.090 0.000 1.066 120 T CB 0.543 69.369 68.868 -0.070 0.000 0.959 120 T HN 0.479 nan 8.240 nan 0.000 0.488 121 G N 1.264 110.026 108.800 -0.063 0.000 2.184 121 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.264 121 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.264 121 G C -0.069 174.811 174.900 -0.035 0.000 0.975 121 G CA -0.111 44.962 45.100 -0.045 0.000 0.642 121 G HN 0.448 nan 8.290 nan 0.000 0.536 122 L N 2.020 123.221 121.223 -0.036 0.000 2.350 122 L HA 0.388 4.728 4.340 -0.000 0.000 0.275 122 L C 0.574 177.430 176.870 -0.023 0.000 1.099 122 L CA -0.460 54.364 54.840 -0.027 0.000 0.808 122 L CB 0.778 42.822 42.059 -0.026 0.000 1.149 122 L HN 0.129 nan 8.230 nan 0.000 0.442 123 D N 4.854 125.244 120.400 -0.016 0.000 2.455 123 D HA -0.005 4.635 4.640 -0.000 0.000 0.241 123 D C -1.627 174.668 176.300 -0.009 0.000 1.138 123 D CA -0.779 53.214 54.000 -0.012 0.000 0.877 123 D CB 1.019 41.814 40.800 -0.008 0.000 1.187 123 D HN 0.351 nan 8.370 nan 0.000 0.451 124 P HA -0.157 nan 4.420 nan 0.000 0.222 124 P C 0.816 178.116 177.300 0.001 0.000 1.142 124 P CA 0.984 64.083 63.100 -0.002 0.000 0.788 124 P CB 0.241 31.942 31.700 0.001 0.000 0.767 125 D N -1.072 119.328 120.400 -0.000 0.000 2.149 125 D HA -0.095 4.545 4.640 -0.000 0.000 0.201 125 D C 1.676 177.976 176.300 -0.000 0.000 0.972 125 D CA 0.942 54.943 54.000 0.001 0.000 0.835 125 D CB -0.706 40.094 40.800 0.001 0.000 0.966 125 D HN 0.124 nan 8.370 nan 0.000 0.476 126 L N 1.231 122.452 121.223 -0.003 0.000 2.044 126 L HA -0.037 4.303 4.340 -0.000 0.000 0.205 126 L C 2.661 179.529 176.870 -0.004 0.000 1.075 126 L CA 0.895 55.733 54.840 -0.004 0.000 0.747 126 L CB -0.851 41.203 42.059 -0.007 0.000 0.903 126 L HN 0.026 nan 8.230 nan 0.000 0.435 127 I N -0.775 119.793 120.570 -0.004 0.000 2.264 127 I HA -0.316 3.854 4.170 -0.000 0.000 0.248 127 I C 2.719 178.837 176.117 0.003 0.000 1.111 127 I CA 1.156 62.455 61.300 -0.002 0.000 1.382 127 I CB -0.472 37.527 38.000 -0.002 0.000 1.060 127 I HN 0.329 nan 8.210 nan 0.000 0.418 128 R N 0.939 121.441 120.500 0.004 0.000 2.075 128 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 128 R C 2.198 178.501 176.300 0.004 0.000 1.126 128 R CA 1.200 57.303 56.100 0.006 0.000 0.963 128 R CB 0.104 30.408 30.300 0.005 0.000 0.858 128 R HN 0.235 nan 8.270 nan 0.000 0.435 129 E N -0.084 120.117 120.200 0.003 0.000 2.216 129 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 129 E C 1.969 178.571 176.600 0.003 0.000 0.988 129 E CA 0.786 57.188 56.400 0.003 0.000 0.834 129 E CB 0.124 29.826 29.700 0.003 0.000 0.772 129 E HN 0.208 nan 8.360 nan 0.000 0.479 130 V N 0.605 120.520 119.914 0.002 0.000 2.488 130 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 130 V C 2.447 178.542 176.094 0.001 0.000 1.046 130 V CA 0.894 63.195 62.300 0.001 0.000 1.053 130 V CB -0.341 31.480 31.823 -0.003 0.000 0.679 130 V HN 0.048 nan 8.190 nan 0.000 0.458 131 V N -0.223 119.692 119.914 0.001 0.000 2.515 131 V HA -0.137 3.983 4.120 -0.000 0.000 0.250 131 V C 2.745 178.842 176.094 0.005 0.000 1.058 131 V CA 1.481 63.782 62.300 0.002 0.000 1.064 131 V CB -0.667 31.159 31.823 0.006 0.000 0.675 131 V HN 0.425 nan 8.190 nan 0.000 0.461 132 R N 0.419 120.922 120.500 0.005 0.000 2.070 132 R HA -0.077 4.263 4.340 -0.000 0.000 0.233 132 R C 2.435 178.739 176.300 0.006 0.000 1.137 132 R CA 1.663 57.767 56.100 0.006 0.000 0.945 132 R CB -1.201 29.102 30.300 0.006 0.000 0.845 132 R HN 0.510 nan 8.270 nan 0.000 0.430 133 A N 1.741 124.565 122.820 0.007 0.000 1.883 133 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 133 A C 2.031 179.619 177.584 0.007 0.000 1.186 133 A CA 1.522 53.564 52.037 0.008 0.000 0.624 133 A CB -0.270 18.735 19.000 0.009 0.000 0.822 133 A HN 0.095 nan 8.150 nan 0.000 0.444 134 K N -0.769 119.634 120.400 0.005 0.000 2.211 134 K HA 0.057 4.377 4.320 -0.000 0.000 0.203 134 K C 1.614 178.218 176.600 0.008 0.000 1.050 134 K CA 0.632 56.922 56.287 0.005 0.000 0.945 134 K CB -0.251 32.250 32.500 0.002 0.000 0.732 134 K HN 0.511 nan 8.250 nan 0.000 0.451 135 I N 0.750 121.325 120.570 0.008 0.000 3.172 135 I HA -0.074 4.096 4.170 -0.000 0.000 0.278 135 I C 1.447 177.566 176.117 0.004 0.000 1.174 135 I CA 0.594 61.900 61.300 0.009 0.000 1.445 135 I CB 0.010 38.017 38.000 0.011 0.000 1.175 135 I HN -0.064 nan 8.210 nan 0.000 0.447 136 L N -0.623 120.602 121.223 0.003 0.000 2.298 136 L HA 0.547 4.887 4.340 -0.000 0.000 0.209 136 L C 0.817 177.689 176.870 0.003 0.000 1.084 136 L CA 0.591 55.431 54.840 -0.000 0.000 0.816 136 L CB -1.182 40.877 42.059 0.001 0.000 0.967 136 L HN 0.075 nan 8.230 nan 0.000 0.460 137 G N -1.295 107.509 108.800 0.006 0.000 2.616 137 G HA2 0.485 4.445 3.960 -0.000 0.000 0.294 137 G HA3 0.485 4.445 3.960 -0.000 0.000 0.294 137 G C -1.075 173.831 174.900 0.011 0.000 1.489 137 G CA -0.082 45.023 45.100 0.008 0.000 0.836 137 G HN 0.066 nan 8.290 nan 0.000 0.527 138 S N -0.489 115.218 115.700 0.010 0.000 2.618 138 S HA 0.436 4.906 4.470 -0.000 0.000 0.254 138 S C 2.279 176.890 174.600 0.018 0.000 1.284 138 S CA 0.351 58.558 58.200 0.011 0.000 0.975 138 S CB 0.571 63.775 63.200 0.006 0.000 1.022 138 S HN 1.518 nan 8.310 nan 0.000 0.571 139 A N 0.895 123.726 122.820 0.019 0.000 2.024 139 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 139 A C 2.056 179.669 177.584 0.049 0.000 1.164 139 A CA 1.868 53.926 52.037 0.034 0.000 0.643 139 A CB -0.788 18.226 19.000 0.024 0.000 0.806 139 A HN 0.798 nan 8.150 nan 0.000 0.451 140 R N -0.833 119.680 120.500 0.023 0.000 2.083 140 R HA -0.080 4.260 4.340 -0.000 0.000 0.237 140 R C 1.819 178.150 176.300 0.052 0.000 1.137 140 R CA 1.548 57.660 56.100 0.021 0.000 0.951 140 R CB -1.209 29.091 30.300 0.001 0.000 0.851 140 R HN 0.275 nan 8.270 nan 0.000 0.434 141 V N 1.233 121.172 119.914 0.041 0.000 2.809 141 V HA -0.062 4.058 4.120 -0.000 0.000 0.256 141 V C 2.181 178.303 176.094 0.047 0.000 1.080 141 V CA 1.294 63.618 62.300 0.039 0.000 1.102 141 V CB -0.340 31.497 31.823 0.024 0.000 0.705 141 V HN 0.310 nan 8.190 nan 0.000 0.475 142 R N -1.254 119.280 120.500 0.057 0.000 2.080 142 R HA -0.036 4.304 4.340 -0.000 0.000 0.222 142 R C 2.299 178.636 176.300 0.062 0.000 1.107 142 R CA 1.151 57.280 56.100 0.049 0.000 0.980 142 R CB -0.587 29.738 30.300 0.043 0.000 0.879 142 R HN 0.634 nan 8.270 nan 0.000 0.439 143 H N 1.299 120.370 119.070 0.002 0.000 2.299 143 H HA -0.017 4.539 4.556 -0.000 0.000 0.302 143 H C 1.964 177.294 175.328 0.003 0.000 1.078 143 H CA 1.645 57.694 56.048 0.002 0.000 1.323 143 H CB 0.044 29.807 29.762 0.002 0.000 1.381 143 H HN 0.076 nan 8.280 nan 0.000 0.498 144 I N 0.528 121.234 120.570 0.228 0.000 2.193 144 I HA -0.127 4.043 4.170 -0.000 0.000 0.240 144 I C -0.247 175.895 176.117 0.043 0.000 1.084 144 I CA 0.527 61.916 61.300 0.149 0.000 1.365 144 I CB -1.276 36.800 38.000 0.127 0.000 1.064 144 I HN 0.263 nan 8.210 nan 0.000 0.410 145 P HA -0.112 nan 4.420 nan 0.000 0.211 145 P C 0.569 177.866 177.300 -0.003 0.000 1.179 145 P CA 1.110 64.219 63.100 0.016 0.000 0.910 145 P CB -0.217 31.495 31.700 0.020 0.000 0.785 146 G N -0.779 108.014 108.800 -0.012 0.000 2.329 146 G HA2 0.319 4.279 3.960 -0.000 0.000 0.309 146 G HA3 0.319 4.279 3.960 -0.000 0.000 0.309 146 G C 0.597 175.457 174.900 -0.067 0.000 1.110 146 G CA -0.503 44.580 45.100 -0.028 0.000 0.923 146 G HN 0.069 nan 8.290 nan 0.000 0.430 147 L N 1.131 122.305 121.223 -0.081 0.000 1.958 147 L HA -0.025 4.315 4.340 -0.000 0.000 0.238 147 L C 1.393 178.145 176.870 -0.197 0.000 1.092 147 L CA 1.491 56.246 54.840 -0.142 0.000 0.826 147 L CB -0.008 41.993 42.059 -0.097 0.000 0.909 147 L HN 0.464 nan 8.230 nan 0.000 0.436 148 K N -0.840 119.482 120.400 -0.130 0.000 2.739 148 K HA 0.106 4.426 4.320 -0.000 0.000 0.288 148 K C -0.546 176.020 176.600 -0.057 0.000 1.142 148 K CA -0.123 56.095 56.287 -0.114 0.000 1.060 148 K CB 1.129 33.545 32.500 -0.140 0.000 1.338 148 K HN 0.121 nan 8.250 nan 0.000 0.514 149 E N 0.731 120.907 120.200 -0.039 0.000 2.505 149 E HA 0.025 4.375 4.350 -0.000 0.000 0.212 149 E C -0.352 176.240 176.600 -0.013 0.000 0.825 149 E CA 0.461 56.847 56.400 -0.023 0.000 1.333 149 E CB 1.244 30.932 29.700 -0.020 0.000 1.319 149 E HN 0.532 nan 8.360 nan 0.000 0.658 150 T N 1.785 116.332 114.554 -0.012 0.000 2.738 150 T HA 0.405 4.755 4.350 -0.000 0.000 0.298 150 T C 0.335 175.038 174.700 0.006 0.000 0.962 150 T CA -0.433 61.666 62.100 -0.002 0.000 0.972 150 T CB -0.203 68.666 68.868 0.001 0.000 0.928 150 T HN -0.040 nan 8.240 nan 0.000 0.474 151 L N 5.849 127.078 121.223 0.009 0.000 2.601 151 L HA 0.019 4.359 4.340 -0.000 0.000 0.277 151 L C 1.699 178.586 176.870 0.028 0.000 1.219 151 L CA -0.347 54.504 54.840 0.019 0.000 0.915 151 L CB 0.264 42.332 42.059 0.015 0.000 1.160 151 L HN 0.734 nan 8.230 nan 0.000 0.494 152 D N 3.844 124.273 120.400 0.049 0.000 2.133 152 D HA -0.173 4.467 4.640 -0.000 0.000 0.192 152 D C -0.712 175.609 176.300 0.034 0.000 1.001 152 D CA 2.013 56.048 54.000 0.058 0.000 0.844 152 D CB -0.669 40.183 40.800 0.087 0.000 0.944 152 D HN 0.538 nan 8.370 nan 0.000 0.447 153 P HA 0.077 nan 4.420 nan 0.000 0.197 153 P C 1.401 178.708 177.300 0.013 0.000 1.115 153 P CA 0.522 63.632 63.100 0.017 0.000 0.896 153 P CB 0.301 32.009 31.700 0.014 0.000 0.737 154 K N 0.008 120.415 120.400 0.011 0.000 2.052 154 K HA -0.127 4.193 4.320 -0.000 0.000 0.215 154 K C 2.272 178.876 176.600 0.006 0.000 1.053 154 K CA 2.408 58.700 56.287 0.008 0.000 0.934 154 K CB -1.617 30.887 32.500 0.008 0.000 0.717 154 K HN 0.129 nan 8.250 nan 0.000 0.450 155 T N 0.440 114.999 114.554 0.008 0.000 2.555 155 T HA -0.174 4.176 4.350 -0.000 0.000 0.264 155 T C 1.853 176.555 174.700 0.003 0.000 1.083 155 T CA 2.477 64.580 62.100 0.005 0.000 1.179 155 T CB -0.573 68.299 68.868 0.005 0.000 0.863 155 T HN 0.160 nan 8.240 nan 0.000 0.412 156 V N 0.969 120.886 119.914 0.005 0.000 2.380 156 V HA -0.176 3.944 4.120 -0.000 0.000 0.251 156 V C 2.365 178.459 176.094 0.001 0.000 1.063 156 V CA 1.718 64.019 62.300 0.003 0.000 1.055 156 V CB -0.857 30.969 31.823 0.006 0.000 0.657 156 V HN 0.337 nan 8.190 nan 0.000 0.455 157 E N 0.848 121.049 120.200 0.002 0.000 2.058 157 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 157 E C 2.234 178.833 176.600 -0.001 0.000 0.997 157 E CA 2.034 58.435 56.400 0.001 0.000 0.801 157 E CB -0.342 29.360 29.700 0.003 0.000 0.746 157 E HN 0.841 nan 8.360 nan 0.000 0.450 158 E N 0.579 120.779 120.200 -0.001 0.000 2.070 158 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 158 E C 2.264 178.861 176.600 -0.005 0.000 1.004 158 E CA 1.304 57.703 56.400 -0.003 0.000 0.805 158 E CB -0.337 29.362 29.700 -0.002 0.000 0.744 158 E HN 0.298 nan 8.360 nan 0.000 0.451 159 I N 1.608 122.174 120.570 -0.006 0.000 2.286 159 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 159 I C 1.734 177.845 176.117 -0.011 0.000 1.115 159 I CA 1.045 62.339 61.300 -0.009 0.000 1.392 159 I CB -0.325 37.670 38.000 -0.008 0.000 1.065 159 I HN 0.043 nan 8.210 nan 0.000 0.418 160 D N 0.377 120.771 120.400 -0.011 0.000 2.224 160 D HA -0.171 4.469 4.640 -0.000 0.000 0.205 160 D C 2.101 178.392 176.300 -0.015 0.000 0.965 160 D CA 0.927 54.917 54.000 -0.015 0.000 0.852 160 D CB -0.059 40.733 40.800 -0.013 0.000 0.947 160 D HN 0.475 nan 8.370 nan 0.000 0.494 161 Q N 0.805 120.599 119.800 -0.009 0.000 2.079 161 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 161 Q C 1.977 177.974 176.000 -0.004 0.000 0.974 161 Q CA 1.006 56.806 55.803 -0.005 0.000 0.840 161 Q CB 0.240 28.977 28.738 -0.002 0.000 0.898 161 Q HN 0.112 nan 8.270 nan 0.000 0.430 162 K N 0.011 120.407 120.400 -0.007 0.000 2.148 162 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 162 K C 1.954 178.551 176.600 -0.004 0.000 1.050 162 K CA 0.749 57.032 56.287 -0.006 0.000 0.942 162 K CB 0.016 32.507 32.500 -0.014 0.000 0.724 162 K HN 0.224 nan 8.250 nan 0.000 0.446 163 L N 1.005 122.222 121.223 -0.011 0.000 2.141 163 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 163 L C 2.586 179.448 176.870 -0.013 0.000 1.094 163 L CA 1.156 55.988 54.840 -0.014 0.000 0.763 163 L CB -0.259 41.782 42.059 -0.030 0.000 0.908 163 L HN 0.138 nan 8.230 nan 0.000 0.437 164 K N -0.079 120.313 120.400 -0.014 0.000 2.062 164 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 164 K C 2.191 178.804 176.600 0.021 0.000 1.051 164 K CA 1.440 57.723 56.287 -0.006 0.000 0.941 164 K CB 0.093 32.590 32.500 -0.004 0.000 0.719 164 K HN 0.187 nan 8.250 nan 0.000 0.440 165 S N 1.658 117.371 115.700 0.023 0.000 2.419 165 S HA -0.087 4.383 4.470 -0.000 0.000 0.235 165 S C 0.810 175.448 174.600 0.063 0.000 1.019 165 S CA 0.562 58.783 58.200 0.034 0.000 0.982 165 S CB -0.396 62.819 63.200 0.024 0.000 0.789 165 S HN 0.258 nan 8.310 nan 0.000 0.490 166 L N 3.020 124.293 121.223 0.083 0.000 2.700 166 L HA 0.088 4.428 4.340 -0.000 0.000 0.272 166 L C -2.207 174.736 176.870 0.122 0.000 1.176 166 L CA -1.274 53.670 54.840 0.174 0.000 0.961 166 L CB -0.675 41.495 42.059 0.185 0.000 1.249 166 L HN -0.007 nan 8.230 nan 0.000 0.487 167 P HA -0.020 nan 4.420 nan 0.000 0.278 167 P C 0.692 177.978 177.300 -0.024 0.000 1.270 167 P CA -0.361 62.738 63.100 -0.001 0.000 0.800 167 P CB 0.463 32.136 31.700 -0.045 0.000 1.142 168 K N 0.454 120.844 120.400 -0.018 0.000 2.148 168 K HA -0.280 4.040 4.320 -0.000 0.000 0.213 168 K C 1.646 178.243 176.600 -0.005 0.000 1.050 168 K CA 2.212 58.499 56.287 0.001 0.000 0.932 168 K CB -0.683 31.809 32.500 -0.013 0.000 0.717 168 K HN 0.513 nan 8.250 nan 0.000 0.462 169 E N -0.204 119.932 120.200 -0.107 0.000 2.017 169 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 169 E C 2.096 178.710 176.600 0.023 0.000 0.997 169 E CA 1.293 57.624 56.400 -0.116 0.000 0.804 169 E CB -0.190 29.317 29.700 -0.321 0.000 0.757 169 E HN 0.475 nan 8.360 nan 0.000 0.448 170 H N -0.012 119.128 119.070 0.115 0.000 2.497 170 H HA 0.117 4.673 4.556 -0.000 0.000 0.282 170 H C 1.842 177.281 175.328 0.186 0.000 1.003 170 H CA 0.990 57.101 56.048 0.106 0.000 1.307 170 H CB -0.008 29.732 29.762 -0.037 0.000 1.437 170 H HN -0.030 nan 8.280 nan 0.000 0.544 171 K N 2.088 122.622 120.400 0.224 0.000 2.152 171 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 171 K C 2.274 179.027 176.600 0.256 0.000 1.048 171 K CA 0.863 57.257 56.287 0.179 0.000 0.933 171 K CB -0.079 32.517 32.500 0.160 0.000 0.721 171 K HN 0.038 nan 8.250 nan 0.000 0.447 172 R N -0.495 120.173 120.500 0.281 0.000 2.103 172 R HA -0.196 4.144 4.340 -0.000 0.000 0.242 172 R C 1.747 178.141 176.300 0.156 0.000 1.142 172 R CA 1.925 58.154 56.100 0.214 0.000 0.960 172 R CB -0.546 29.821 30.300 0.112 0.000 0.858 172 R HN 0.337 nan 8.270 nan 0.000 0.439 173 Y N 0.796 121.151 120.300 0.091 0.000 2.224 173 Y HA -0.182 4.368 4.550 -0.000 0.000 0.289 173 Y C 2.356 178.280 175.900 0.040 0.000 1.146 173 Y CA 1.120 59.258 58.100 0.062 0.000 1.182 173 Y CB -0.419 38.078 38.460 0.062 0.000 0.983 173 Y HN 0.070 nan 8.280 nan 0.000 0.524 174 L N -0.634 120.695 121.223 0.177 0.000 1.970 174 L HA -0.306 4.034 4.340 -0.000 0.000 0.212 174 L C 2.469 179.338 176.870 -0.002 0.000 1.071 174 L CA 1.840 56.699 54.840 0.032 0.000 0.751 174 L CB -0.595 41.417 42.059 -0.077 0.000 0.889 174 L HN 0.353 nan 8.230 nan 0.000 0.432 175 H N -0.559 118.537 119.070 0.045 0.000 2.390 175 H HA -0.202 4.354 4.556 -0.000 0.000 0.298 175 H C 2.206 177.531 175.328 -0.005 0.000 1.106 175 H CA 1.951 58.008 56.048 0.016 0.000 1.297 175 H CB -0.035 29.731 29.762 0.007 0.000 1.375 175 H HN 0.336 nan 8.280 nan 0.000 0.509 176 I N 0.598 121.227 120.570 0.100 0.000 2.233 176 I HA -0.145 4.025 4.170 -0.000 0.000 0.243 176 I C 2.718 178.843 176.117 0.012 0.000 1.093 176 I CA 1.068 62.376 61.300 0.013 0.000 1.380 176 I CB -0.597 37.354 38.000 -0.081 0.000 1.067 176 I HN 0.139 nan 8.210 nan 0.000 0.413 177 A N 0.768 123.606 122.820 0.030 0.000 1.873 177 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 177 A C 2.448 180.043 177.584 0.019 0.000 1.193 177 A CA 1.936 53.989 52.037 0.028 0.000 0.629 177 A CB -0.655 18.370 19.000 0.043 0.000 0.826 177 A HN 0.347 nan 8.150 nan 0.000 0.447 178 R N -0.686 119.828 120.500 0.023 0.000 2.082 178 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 178 R C 1.964 178.280 176.300 0.027 0.000 1.136 178 R CA 1.385 57.499 56.100 0.023 0.000 0.935 178 R CB -0.713 29.603 30.300 0.027 0.000 0.842 178 R HN 0.506 nan 8.270 nan 0.000 0.430 179 E N 0.305 120.524 120.200 0.033 0.000 2.130 179 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 179 E C 2.094 178.700 176.600 0.011 0.000 0.998 179 E CA 1.547 57.962 56.400 0.026 0.000 0.806 179 E CB -0.464 29.247 29.700 0.018 0.000 0.738 179 E HN 0.563 nan 8.360 nan 0.000 0.459 180 G N 1.247 110.045 108.800 -0.003 0.000 2.404 180 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.215 180 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.215 180 G C 1.537 176.434 174.900 -0.006 0.000 1.174 180 G CA 0.489 45.577 45.100 -0.019 0.000 0.780 180 G HN 0.158 nan 8.290 nan 0.000 0.537 181 E N 1.131 121.333 120.200 0.004 0.000 2.085 181 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 181 E C 2.836 179.446 176.600 0.017 0.000 0.994 181 E CA 1.215 57.620 56.400 0.008 0.000 0.801 181 E CB -0.469 29.236 29.700 0.009 0.000 0.743 181 E HN 0.283 nan 8.360 nan 0.000 0.453 182 A N 1.270 124.109 122.820 0.032 0.000 1.845 182 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 182 A C 2.512 180.160 177.584 0.107 0.000 1.195 182 A CA 2.648 54.720 52.037 0.058 0.000 0.616 182 A CB -1.081 17.970 19.000 0.085 0.000 0.832 182 A HN 0.341 nan 8.150 nan 0.000 0.443 183 A N -0.161 122.719 122.820 0.100 0.000 1.903 183 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 183 A C 2.282 179.914 177.584 0.080 0.000 1.191 183 A CA 2.271 54.364 52.037 0.093 0.000 0.638 183 A CB -0.711 18.291 19.000 0.004 0.000 0.823 183 A HN 0.587 nan 8.150 nan 0.000 0.451 184 R N -0.535 119.982 120.500 0.028 0.000 2.132 184 R HA -0.238 4.102 4.340 -0.000 0.000 0.233 184 R C 2.301 178.620 176.300 0.030 0.000 1.125 184 R CA 2.274 58.377 56.100 0.006 0.000 0.914 184 R CB -0.747 29.551 30.300 -0.004 0.000 0.845 184 R HN 0.697 nan 8.270 nan 0.000 0.431 185 Q N -0.655 119.157 119.800 0.020 0.000 2.156 185 Q HA -0.244 4.096 4.340 -0.000 0.000 0.211 185 Q C 2.211 178.215 176.000 0.006 0.000 0.995 185 Q CA 1.734 57.535 55.803 -0.003 0.000 0.877 185 Q CB -0.469 28.240 28.738 -0.048 0.000 0.920 185 Q HN 0.592 nan 8.270 nan 0.000 0.416 186 H N 0.333 119.410 119.070 0.013 0.000 2.319 186 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 186 H C 2.222 177.565 175.328 0.025 0.000 1.092 186 H CA 1.150 57.210 56.048 0.019 0.000 1.302 186 H CB -0.272 29.495 29.762 0.008 0.000 1.373 186 H HN 0.205 nan 8.280 nan 0.000 0.497 187 L N 0.360 121.669 121.223 0.144 0.000 2.046 187 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 187 L C 2.474 179.419 176.870 0.124 0.000 1.077 187 L CA 0.862 55.757 54.840 0.093 0.000 0.747 187 L CB -0.244 41.808 42.059 -0.012 0.000 0.896 187 L HN 0.197 nan 8.230 nan 0.000 0.432 188 I N -0.752 119.880 120.570 0.103 0.000 2.226 188 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 188 I C 2.488 178.654 176.117 0.081 0.000 1.100 188 I CA 1.139 62.503 61.300 0.107 0.000 1.374 188 I CB -0.443 37.599 38.000 0.069 0.000 1.057 188 I HN 0.305 nan 8.210 nan 0.000 0.413 189 E N 1.239 121.482 120.200 0.071 0.000 2.038 189 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 189 E C 2.392 179.041 176.600 0.083 0.000 1.000 189 E CA 1.618 58.060 56.400 0.069 0.000 0.803 189 E CB -0.325 29.410 29.700 0.058 0.000 0.750 189 E HN 0.514 nan 8.360 nan 0.000 0.448 190 A N 2.014 124.900 122.820 0.109 0.000 1.940 190 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 190 A C 1.525 179.159 177.584 0.084 0.000 1.176 190 A CA 1.114 53.214 52.037 0.104 0.000 0.631 190 A CB -0.365 18.704 19.000 0.115 0.000 0.814 190 A HN 0.155 nan 8.150 nan 0.000 0.446 191 N N -0.151 118.606 118.700 0.095 0.000 2.758 191 N HA 0.232 4.972 4.740 -0.000 0.000 0.293 191 N C 0.457 175.968 175.510 0.001 0.000 1.273 191 N CA 0.018 53.111 53.050 0.073 0.000 1.022 191 N CB 0.645 39.224 38.487 0.154 0.000 1.334 191 N HN 0.451 nan 8.380 nan 0.000 0.519 192 L N -0.126 121.072 121.223 -0.042 0.000 2.463 192 L HA 0.148 4.488 4.340 -0.000 0.000 0.219 192 L C 2.427 179.195 176.870 -0.170 0.000 1.088 192 L CA 0.322 55.060 54.840 -0.169 0.000 0.849 192 L CB 0.214 42.095 42.059 -0.297 0.000 1.012 192 L HN 0.045 nan 8.230 nan 0.000 0.468 193 R N -0.433 120.026 120.500 -0.068 0.000 2.115 193 R HA -0.112 4.228 4.340 -0.000 0.000 0.226 193 R C 1.970 178.248 176.300 -0.037 0.000 1.100 193 R CA 1.114 57.196 56.100 -0.030 0.000 0.980 193 R CB -0.030 30.278 30.300 0.013 0.000 0.875 193 R HN 0.194 nan 8.270 nan 0.000 0.445 194 L N 0.236 121.432 121.223 -0.045 0.000 2.012 194 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 194 L C 2.339 179.158 176.870 -0.085 0.000 1.073 194 L CA 1.485 56.288 54.840 -0.060 0.000 0.748 194 L CB -1.201 40.816 42.059 -0.069 0.000 0.891 194 L HN 0.149 nan 8.230 nan 0.000 0.431 195 V N -0.418 119.436 119.914 -0.099 0.000 2.223 195 V HA -0.269 3.851 4.120 -0.000 0.000 0.244 195 V C 2.669 178.719 176.094 -0.074 0.000 1.045 195 V CA 1.598 63.834 62.300 -0.106 0.000 1.000 195 V CB -0.534 31.217 31.823 -0.120 0.000 0.635 195 V HN 0.195 nan 8.190 nan 0.000 0.445 196 V N 1.332 121.221 119.914 -0.041 0.000 2.324 196 V HA -0.292 3.828 4.120 -0.000 0.000 0.250 196 V C 2.692 178.831 176.094 0.075 0.000 1.060 196 V CA 2.423 64.774 62.300 0.084 0.000 1.042 196 V CB -1.278 30.602 31.823 0.096 0.000 0.650 196 V HN 0.766 nan 8.190 nan 0.000 0.450 197 S N 0.181 115.888 115.700 0.012 0.000 2.368 197 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 197 S C 1.917 176.474 174.600 -0.071 0.000 1.030 197 S CA 1.760 59.956 58.200 -0.007 0.000 0.999 197 S CB -0.636 62.552 63.200 -0.019 0.000 0.844 197 S HN 0.537 nan 8.310 nan 0.000 0.459 198 I N 2.618 123.116 120.570 -0.120 0.000 2.094 198 I HA -0.135 4.035 4.170 -0.000 0.000 0.234 198 I C 3.103 179.040 176.117 -0.300 0.000 1.063 198 I CA 1.199 62.364 61.300 -0.224 0.000 1.328 198 I CB -0.845 37.004 38.000 -0.250 0.000 1.058 198 I HN 0.396 nan 8.210 nan 0.000 0.400 199 A N 0.520 123.193 122.820 -0.245 0.000 2.093 199 A HA -0.317 4.003 4.320 -0.000 0.000 0.222 199 A C 2.163 179.548 177.584 -0.332 0.000 1.162 199 A CA 2.144 54.037 52.037 -0.240 0.000 0.655 199 A CB -0.601 18.349 19.000 -0.083 0.000 0.805 199 A HN 0.324 nan 8.150 nan 0.000 0.461 200 K N 0.365 120.592 120.400 -0.288 0.000 2.152 200 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 200 K C 1.644 178.067 176.600 -0.294 0.000 1.048 200 K CA 1.978 58.032 56.287 -0.389 0.000 0.933 200 K CB -0.203 32.239 32.500 -0.097 0.000 0.721 200 K HN 0.555 nan 8.250 nan 0.000 0.447 201 K N -1.199 119.100 120.400 -0.168 0.000 2.361 201 K HA 0.012 4.332 4.320 -0.000 0.000 0.196 201 K C 0.252 176.934 176.600 0.136 0.000 1.039 201 K CA 0.248 56.515 56.287 -0.033 0.000 1.001 201 K CB 0.225 32.729 32.500 0.006 0.000 0.795 201 K HN 0.059 nan 8.250 nan 0.000 0.495 202 Y N 1.598 121.788 120.300 -0.182 0.000 2.775 202 Y HA 0.112 4.662 4.550 -0.000 0.000 0.349 202 Y C 1.552 177.344 175.900 -0.179 0.000 1.094 202 Y CA -0.544 57.464 58.100 -0.155 0.000 1.467 202 Y CB -0.884 37.496 38.460 -0.134 0.000 1.272 202 Y HN -0.022 nan 8.280 nan 0.000 0.515 203 T N -0.486 114.025 114.554 -0.072 0.000 2.564 203 T HA -0.133 4.217 4.350 -0.000 0.000 0.259 203 T C 1.986 176.639 174.700 -0.079 0.000 1.087 203 T CA 1.755 63.761 62.100 -0.157 0.000 1.184 203 T CB -0.541 68.207 68.868 -0.201 0.000 0.864 203 T HN 0.555 nan 8.240 nan 0.000 0.403 204 G N 1.183 109.945 108.800 -0.063 0.000 3.318 204 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.230 204 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.230 204 G C 1.238 176.106 174.900 -0.052 0.000 1.317 204 G CA -0.255 44.818 45.100 -0.046 0.000 1.197 204 G HN 0.362 nan 8.290 nan 0.000 0.514 205 R N -0.381 120.084 120.500 -0.059 0.000 2.246 205 R HA 0.131 4.471 4.340 -0.000 0.000 0.199 205 R C 1.659 177.931 176.300 -0.046 0.000 0.984 205 R CA 0.761 56.818 56.100 -0.071 0.000 1.015 205 R CB 0.425 30.666 30.300 -0.098 0.000 0.930 205 R HN 0.439 nan 8.270 nan 0.000 0.475 206 G N 0.435 109.220 108.800 -0.026 0.000 2.173 206 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.142 206 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.142 206 G C -0.272 174.629 174.900 0.001 0.000 1.019 206 G CA -0.673 44.419 45.100 -0.013 0.000 0.699 206 G HN 0.066 nan 8.290 nan 0.000 0.495 207 L N 1.613 122.840 121.223 0.006 0.000 2.354 207 L HA 0.621 4.961 4.340 -0.000 0.000 0.269 207 L C 0.437 177.333 176.870 0.043 0.000 1.005 207 L CA -0.939 53.915 54.840 0.024 0.000 0.819 207 L CB 2.092 44.166 42.059 0.025 0.000 1.311 207 L HN 0.155 nan 8.230 nan 0.000 0.423 208 S N 1.698 117.437 115.700 0.065 0.000 2.562 208 S HA 0.078 4.548 4.470 -0.000 0.000 0.281 208 S C 0.899 175.601 174.600 0.170 0.000 1.333 208 S CA -0.372 57.890 58.200 0.104 0.000 1.052 208 S CB 0.655 63.908 63.200 0.089 0.000 0.884 208 S HN 0.578 nan 8.310 nan 0.000 0.506 209 F N 1.719 121.683 119.950 0.024 0.000 2.087 209 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 209 F C 1.774 177.592 175.800 0.031 0.000 1.100 209 F CA 1.420 59.436 58.000 0.026 0.000 1.226 209 F CB -0.049 38.966 39.000 0.025 0.000 0.983 209 F HN 0.515 nan 8.300 nan 0.000 0.479 210 L N -0.241 121.162 121.223 0.300 0.000 2.156 210 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 210 L C 1.983 178.943 176.870 0.151 0.000 1.095 210 L CA 1.043 55.987 54.840 0.174 0.000 0.770 210 L CB -0.619 41.488 42.059 0.080 0.000 0.914 210 L HN 0.095 nan 8.230 nan 0.000 0.439 211 D N -0.016 120.462 120.400 0.130 0.000 2.097 211 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 211 D C 2.340 178.695 176.300 0.090 0.000 0.984 211 D CA 1.148 55.203 54.000 0.091 0.000 0.826 211 D CB -0.137 40.706 40.800 0.071 0.000 0.973 211 D HN 0.210 nan 8.370 nan 0.000 0.460 212 L N 0.673 121.961 121.223 0.107 0.000 1.989 212 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 212 L C 2.589 179.504 176.870 0.076 0.000 1.071 212 L CA 0.974 55.859 54.840 0.075 0.000 0.749 212 L CB -0.282 41.799 42.059 0.038 0.000 0.890 212 L HN 0.021 nan 8.230 nan 0.000 0.431 213 I N -1.105 119.557 120.570 0.153 0.000 2.163 213 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 213 I C 2.683 178.829 176.117 0.048 0.000 1.085 213 I CA 1.061 62.431 61.300 0.115 0.000 1.347 213 I CB -0.394 37.715 38.000 0.180 0.000 1.044 213 I HN 0.401 nan 8.210 nan 0.000 0.408 214 Q N 0.592 120.434 119.800 0.071 0.000 2.061 214 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 214 Q C 2.137 178.156 176.000 0.031 0.000 0.984 214 Q CA 1.495 57.328 55.803 0.051 0.000 0.846 214 Q CB -0.322 28.454 28.738 0.065 0.000 0.902 214 Q HN 0.543 nan 8.270 nan 0.000 0.421 215 E N -0.366 119.853 120.200 0.032 0.000 2.051 215 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 215 E C 2.049 178.653 176.600 0.008 0.000 0.991 215 E CA 1.186 57.599 56.400 0.023 0.000 0.799 215 E CB -0.464 29.251 29.700 0.025 0.000 0.748 215 E HN 0.468 nan 8.360 nan 0.000 0.449 216 G N 2.200 110.995 108.800 -0.008 0.000 2.442 216 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.219 216 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.219 216 G C 1.512 176.392 174.900 -0.034 0.000 1.141 216 G CA 0.779 45.856 45.100 -0.039 0.000 0.763 216 G HN 0.163 nan 8.290 nan 0.000 0.554 217 N N 0.357 119.040 118.700 -0.028 0.000 2.084 217 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 217 N C 2.257 177.766 175.510 -0.003 0.000 1.030 217 N CA 1.526 54.557 53.050 -0.031 0.000 0.849 217 N CB -0.447 38.019 38.487 -0.035 0.000 1.012 217 N HN 0.366 nan 8.380 nan 0.000 0.423 218 Q N 0.824 120.629 119.800 0.009 0.000 2.234 218 Q HA -0.046 4.294 4.340 -0.000 0.000 0.206 218 Q C 1.763 177.776 176.000 0.021 0.000 0.980 218 Q CA 1.768 57.581 55.803 0.017 0.000 0.869 218 Q CB -0.717 28.034 28.738 0.021 0.000 0.912 218 Q HN 0.388 nan 8.270 nan 0.000 0.436 219 G N 0.235 109.049 108.800 0.024 0.000 2.394 219 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.215 219 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.215 219 G C 1.337 176.267 174.900 0.050 0.000 1.165 219 G CA 0.587 45.720 45.100 0.054 0.000 0.784 219 G HN 0.431 nan 8.290 nan 0.000 0.535 220 L N 0.558 121.794 121.223 0.021 0.000 2.141 220 L HA 0.084 4.423 4.340 -0.000 0.000 0.209 220 L C 2.586 179.527 176.870 0.118 0.000 1.094 220 L CA 1.106 55.968 54.840 0.035 0.000 0.763 220 L CB -0.153 41.916 42.059 0.017 0.000 0.908 220 L HN 0.253 nan 8.230 nan 0.000 0.437 221 I N -1.019 119.591 120.570 0.067 0.000 2.394 221 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 221 I C 2.664 178.784 176.117 0.005 0.000 1.136 221 I CA 0.962 62.297 61.300 0.059 0.000 1.425 221 I CB -0.492 37.525 38.000 0.028 0.000 1.079 221 I HN 0.220 nan 8.210 nan 0.000 0.425 222 R N 1.203 121.665 120.500 -0.063 0.000 2.081 222 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 222 R C 2.489 178.526 176.300 -0.440 0.000 1.131 222 R CA 1.535 57.491 56.100 -0.240 0.000 0.960 222 R CB -0.258 29.897 30.300 -0.242 0.000 0.856 222 R HN 0.387 nan 8.270 nan 0.000 0.436 223 A N 0.230 122.853 122.820 -0.328 0.000 1.908 223 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 223 A C 2.215 179.991 177.584 0.321 0.000 1.181 223 A CA 1.645 53.523 52.037 -0.265 0.000 0.627 223 A CB -0.598 18.406 19.000 0.008 0.000 0.818 223 A HN 0.209 nan 8.150 nan 0.000 0.445 224 V N 0.942 121.074 119.914 0.363 0.000 2.453 224 V HA -0.330 3.790 4.120 -0.000 0.000 0.252 224 V C 2.542 178.696 176.094 0.099 0.000 1.068 224 V CA 2.527 64.928 62.300 0.168 0.000 1.070 224 V CB -1.078 30.792 31.823 0.079 0.000 0.664 224 V HN 0.939 nan 8.190 nan 0.000 0.461 225 E N 0.922 121.144 120.200 0.037 0.000 2.152 225 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 225 E C 1.975 178.613 176.600 0.062 0.000 0.983 225 E CA 1.494 57.899 56.400 0.010 0.000 0.818 225 E CB -0.229 29.438 29.700 -0.055 0.000 0.758 225 E HN 0.564 nan 8.360 nan 0.000 0.467 226 K N -0.572 119.909 120.400 0.136 0.000 2.354 226 K HA 0.127 4.447 4.320 -0.000 0.000 0.194 226 K C -0.271 176.565 176.600 0.394 0.000 1.038 226 K CA -0.434 56.008 56.287 0.258 0.000 1.052 226 K CB 0.204 32.893 32.500 0.315 0.000 0.861 226 K HN 0.081 nan 8.250 nan 0.000 0.535 227 F N 3.116 123.289 119.950 0.372 0.000 2.543 227 F HA 0.037 4.564 4.527 -0.000 0.000 0.375 227 F C 0.010 175.850 175.800 0.067 0.000 1.075 227 F CA -0.537 57.547 58.000 0.140 0.000 1.225 227 F CB 0.445 39.594 39.000 0.248 0.000 1.099 227 F HN -0.136 nan 8.300 nan 0.000 0.561 228 E N 5.728 125.348 120.200 -0.966 0.000 2.055 228 E HA 0.097 4.447 4.350 -0.000 0.000 0.274 228 E C 0.088 175.838 176.600 -1.416 0.000 0.949 228 E CA -0.287 55.616 56.400 -0.829 0.000 0.775 228 E CB 0.109 29.568 29.700 -0.403 0.000 1.097 228 E HN 0.592 nan 8.360 nan 0.000 0.404 229 Y N 3.413 122.965 120.300 -1.247 0.000 2.421 229 Y HA -0.017 4.533 4.550 -0.000 0.000 0.292 229 Y C 1.208 176.875 175.900 -0.387 0.000 1.136 229 Y CA 0.787 58.459 58.100 -0.713 0.000 1.255 229 Y CB -0.214 38.109 38.460 -0.229 0.000 0.991 229 Y HN 0.256 nan 8.280 nan 0.000 0.552 230 K N 0.990 120.801 120.400 -0.981 0.000 2.063 230 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 230 K C 0.498 176.780 176.600 -0.532 0.000 1.048 230 K CA 1.535 57.359 56.287 -0.771 0.000 0.928 230 K CB -0.179 31.955 32.500 -0.610 0.000 0.713 230 K HN 0.291 nan 8.250 nan 0.000 0.442 231 R N 1.419 121.564 120.500 -0.592 0.000 2.325 231 R HA 0.098 4.438 4.340 -0.000 0.000 0.323 231 R C 0.717 176.460 176.300 -0.930 0.000 1.177 231 R CA -0.286 55.328 56.100 -0.810 0.000 1.018 231 R CB 0.566 30.320 30.300 -0.910 0.000 1.070 231 R HN 0.008 nan 8.270 nan 0.000 0.495 232 R N 3.255 123.410 120.500 -0.576 0.000 2.234 232 R HA -0.224 4.116 4.340 -0.000 0.000 0.262 232 R C -0.196 176.050 176.300 -0.090 0.000 1.150 232 R CA 1.536 57.483 56.100 -0.255 0.000 0.981 232 R CB -0.713 29.498 30.300 -0.149 0.000 0.899 232 R HN 0.535 nan 8.270 nan 0.000 0.458 233 F N 1.171 121.218 119.950 0.162 0.000 2.637 233 F HA -0.005 4.522 4.527 -0.000 0.000 0.372 233 F C 0.826 176.696 175.800 0.116 0.000 1.107 233 F CA -0.514 57.565 58.000 0.132 0.000 1.325 233 F CB -0.173 38.891 39.000 0.107 0.000 1.016 233 F HN -0.008 nan 8.300 nan 0.000 0.593 234 K N 1.753 122.280 120.400 0.212 0.000 2.098 234 K HA 0.343 4.663 4.320 -0.000 0.000 0.244 234 K C 0.233 176.790 176.600 -0.071 0.000 1.014 234 K CA -0.596 55.711 56.287 0.034 0.000 0.917 234 K CB 0.323 32.870 32.500 0.078 0.000 1.072 234 K HN 0.482 nan 8.250 nan 0.000 0.477 235 F N 0.839 120.567 119.950 -0.371 0.000 2.333 235 F HA -0.174 4.353 4.527 -0.000 0.000 0.300 235 F C 2.279 178.058 175.800 -0.034 0.000 1.083 235 F CA 1.160 58.993 58.000 -0.278 0.000 1.395 235 F CB -0.508 38.371 39.000 -0.202 0.000 1.056 235 F HN 0.825 nan 8.300 nan 0.000 0.529 236 S N -0.359 115.342 115.700 0.001 0.000 2.378 236 S HA -0.241 4.229 4.470 -0.000 0.000 0.221 236 S C 2.133 176.687 174.600 -0.078 0.000 1.037 236 S CA 2.627 60.792 58.200 -0.059 0.000 1.069 236 S CB -0.892 62.308 63.200 0.000 0.000 1.006 236 S HN 0.446 nan 8.310 nan 0.000 0.423 237 T N 0.261 114.812 114.554 -0.004 0.000 2.803 237 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 237 T C 1.546 176.282 174.700 0.060 0.000 1.052 237 T CA 1.581 63.690 62.100 0.016 0.000 1.136 237 T CB -0.577 68.307 68.868 0.026 0.000 0.864 237 T HN 0.545 nan 8.240 nan 0.000 0.467 238 Y N 2.024 122.271 120.300 -0.088 0.000 2.184 238 Y HA 0.156 4.706 4.550 -0.000 0.000 0.290 238 Y C 2.625 178.521 175.900 -0.007 0.000 1.129 238 Y CA 0.420 58.526 58.100 0.010 0.000 1.144 238 Y CB -0.986 37.549 38.460 0.125 0.000 0.995 238 Y HN 0.188 nan 8.280 nan 0.000 0.513 239 A N -0.652 121.921 122.820 -0.413 0.000 1.940 239 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 239 A C 2.219 179.683 177.584 -0.200 0.000 1.176 239 A CA 2.388 54.117 52.037 -0.513 0.000 0.631 239 A CB -1.357 17.162 19.000 -0.802 0.000 0.814 239 A HN 0.521 nan 8.150 nan 0.000 0.446 240 T N -1.574 112.891 114.554 -0.148 0.000 2.624 240 T HA -0.290 4.060 4.350 -0.000 0.000 0.268 240 T C 1.495 176.158 174.700 -0.062 0.000 1.041 240 T CA 1.714 63.756 62.100 -0.096 0.000 1.159 240 T CB -0.478 68.358 68.868 -0.053 0.000 0.863 240 T HN 0.727 nan 8.240 nan 0.000 0.434 241 W N 0.418 121.580 121.300 -0.230 0.000 2.352 241 W HA -0.037 4.623 4.660 0.000 0.000 0.322 241 W C 1.946 178.274 176.519 -0.319 0.000 1.208 241 W CA 0.712 57.872 57.345 -0.308 0.000 1.286 241 W CB -0.703 28.500 29.460 -0.427 0.000 1.167 241 W HN 0.264 nan 8.180 nan 0.000 0.469 242 W N 0.121 121.455 121.300 0.058 0.000 2.389 242 W HA -0.175 4.485 4.660 -0.000 0.000 0.267 242 W C 2.004 178.421 176.519 -0.170 0.000 1.219 242 W CA 0.801 58.108 57.345 -0.063 0.000 1.189 242 W CB -0.322 29.053 29.460 -0.141 0.000 1.129 242 W HN -0.078 nan 8.180 nan 0.000 0.581 243 I N -0.730 119.842 120.570 0.003 0.000 2.556 243 I HA -0.146 4.024 4.170 -0.000 0.000 0.251 243 I C 2.461 178.486 176.117 -0.154 0.000 1.105 243 I CA 0.462 61.720 61.300 -0.070 0.000 1.436 243 I CB -0.451 37.478 38.000 -0.117 0.000 1.139 243 I HN -0.238 nan 8.210 nan 0.000 0.438 244 R N 0.761 121.118 120.500 -0.238 0.000 2.127 244 R HA -0.201 4.139 4.340 -0.000 0.000 0.238 244 R C 2.116 178.290 176.300 -0.209 0.000 1.134 244 R CA 1.335 57.285 56.100 -0.250 0.000 0.975 244 R CB -0.508 29.636 30.300 -0.261 0.000 0.865 244 R HN 0.374 nan 8.270 nan 0.000 0.447 245 Q N -0.004 119.567 119.800 -0.382 0.000 2.083 245 Q HA 0.072 4.412 4.340 -0.000 0.000 0.198 245 Q C 2.047 177.948 176.000 -0.164 0.000 0.969 245 Q CA 1.769 57.328 55.803 -0.405 0.000 0.838 245 Q CB -0.347 27.955 28.738 -0.727 0.000 0.900 245 Q HN 0.340 nan 8.270 nan 0.000 0.436 246 A N 0.167 122.937 122.820 -0.082 0.000 1.902 246 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 246 A C 2.039 179.619 177.584 -0.006 0.000 1.181 246 A CA 1.301 53.332 52.037 -0.009 0.000 0.623 246 A CB -0.701 18.313 19.000 0.023 0.000 0.818 246 A HN 0.373 nan 8.150 nan 0.000 0.443 247 I N -0.191 120.375 120.570 -0.006 0.000 2.133 247 I HA -0.262 3.908 4.170 -0.000 0.000 0.238 247 I C 2.219 178.387 176.117 0.084 0.000 1.074 247 I CA 1.318 62.651 61.300 0.055 0.000 1.342 247 I CB -0.681 37.368 38.000 0.082 0.000 1.053 247 I HN 0.308 nan 8.210 nan 0.000 0.404 248 N N 0.885 119.644 118.700 0.098 0.000 2.094 248 N HA -0.248 4.492 4.740 -0.000 0.000 0.191 248 N C 1.943 177.434 175.510 -0.031 0.000 1.023 248 N CA 1.485 54.535 53.050 0.001 0.000 0.857 248 N CB -0.442 38.018 38.487 -0.045 0.000 1.013 248 N HN 0.338 nan 8.380 nan 0.000 0.426 249 R N 0.838 121.321 120.500 -0.028 0.000 2.070 249 R HA -0.071 4.269 4.340 -0.000 0.000 0.233 249 R C 2.231 178.527 176.300 -0.007 0.000 1.137 249 R CA 1.598 57.685 56.100 -0.021 0.000 0.945 249 R CB -0.342 29.951 30.300 -0.013 0.000 0.845 249 R HN 0.182 nan 8.270 nan 0.000 0.430 250 A N 1.105 123.928 122.820 0.005 0.000 1.892 250 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 250 A C 2.198 179.785 177.584 0.004 0.000 1.188 250 A CA 1.976 54.020 52.037 0.011 0.000 0.631 250 A CB -0.779 18.234 19.000 0.022 0.000 0.822 250 A HN 0.426 nan 8.150 nan 0.000 0.447 251 I N -0.406 120.164 120.570 -0.001 0.000 2.264 251 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 251 I C 2.772 178.872 176.117 -0.028 0.000 1.111 251 I CA 1.280 62.568 61.300 -0.020 0.000 1.382 251 I CB -0.283 37.688 38.000 -0.049 0.000 1.060 251 I HN 0.372 nan 8.210 nan 0.000 0.418 252 A N -0.197 122.606 122.820 -0.029 0.000 2.072 252 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 252 A C 1.696 179.274 177.584 -0.010 0.000 1.156 252 A CA 1.286 53.308 52.037 -0.026 0.000 0.701 252 A CB -0.243 18.739 19.000 -0.029 0.000 0.816 252 A HN 0.304 nan 8.150 nan 0.000 0.458 253 D N -1.050 119.347 120.400 -0.004 0.000 2.277 253 D HA 0.039 4.679 4.640 -0.000 0.000 0.209 253 D C 1.999 178.301 176.300 0.005 0.000 0.970 253 D CA 0.935 54.937 54.000 0.003 0.000 0.874 253 D CB 0.028 40.833 40.800 0.008 0.000 0.982 253 D HN 0.524 nan 8.370 nan 0.000 0.504 254 Q N -0.318 119.484 119.800 0.004 0.000 2.391 254 Q HA 0.324 4.664 4.340 -0.000 0.000 0.243 254 Q C 1.980 177.982 176.000 0.004 0.000 0.874 254 Q CA 0.361 56.168 55.803 0.007 0.000 0.950 254 Q CB 0.438 29.183 28.738 0.012 0.000 1.103 254 Q HN 0.121 nan 8.270 nan 0.000 0.544 255 A N 1.517 124.336 122.820 -0.001 0.000 1.997 255 A HA -0.178 4.142 4.320 -0.000 0.000 0.221 255 A C 1.012 178.594 177.584 -0.003 0.000 1.172 255 A CA 1.240 53.274 52.037 -0.004 0.000 0.645 255 A CB -0.190 18.801 19.000 -0.015 0.000 0.813 255 A HN 0.140 nan 8.150 nan 0.000 0.454 256 R N -1.973 118.525 120.500 -0.003 0.000 2.668 256 R HA 0.435 4.775 4.340 -0.000 0.000 0.279 256 R C 0.845 177.146 176.300 0.002 0.000 0.976 256 R CA 0.027 56.127 56.100 -0.001 0.000 0.978 256 R CB 0.875 31.174 30.300 -0.002 0.000 1.133 256 R HN 0.173 nan 8.270 nan 0.000 0.484 257 T N 1.271 115.827 114.554 0.003 0.000 2.701 257 T HA 0.012 4.362 4.350 -0.000 0.000 0.263 257 T C 0.973 175.675 174.700 0.004 0.000 1.040 257 T CA 0.973 63.075 62.100 0.004 0.000 1.147 257 T CB 0.107 68.977 68.868 0.004 0.000 0.865 257 T HN 0.260 nan 8.240 nan 0.000 0.426 258 I N 2.922 123.494 120.570 0.004 0.000 2.282 258 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 258 I C 0.422 176.542 176.117 0.005 0.000 1.090 258 I CA -0.967 60.336 61.300 0.005 0.000 1.231 258 I CB -0.001 38.002 38.000 0.006 0.000 1.434 258 I HN 0.071 nan 8.210 nan 0.000 0.487 259 R N 5.336 125.839 120.500 0.006 0.000 2.503 259 R HA 0.013 4.353 4.340 -0.000 0.000 0.271 259 R C -0.783 175.523 176.300 0.009 0.000 0.960 259 R CA 1.076 57.180 56.100 0.007 0.000 1.104 259 R CB 0.157 30.461 30.300 0.008 0.000 0.879 259 R HN 0.573 nan 8.270 nan 0.000 0.420 260 I N 6.571 127.146 120.570 0.009 0.000 2.534 260 I HA 0.278 4.448 4.170 -0.000 0.000 0.286 260 I C -2.127 174.002 176.117 0.019 0.000 1.094 260 I CA -2.423 58.886 61.300 0.015 0.000 1.055 260 I CB 2.295 40.302 38.000 0.011 0.000 1.225 260 I HN 0.581 nan 8.210 nan 0.000 0.435 261 P HA -0.014 nan 4.420 nan 0.000 0.267 261 P C 1.120 178.449 177.300 0.048 0.000 1.201 261 P CA -0.141 62.983 63.100 0.040 0.000 0.775 261 P CB 0.735 32.464 31.700 0.050 0.000 0.854 262 V N 1.288 121.227 119.914 0.041 0.000 2.380 262 V HA -0.311 3.809 4.120 -0.000 0.000 0.251 262 V C 2.186 178.301 176.094 0.035 0.000 1.063 262 V CA 2.052 64.365 62.300 0.022 0.000 1.055 262 V CB -1.445 30.387 31.823 0.013 0.000 0.657 262 V HN 0.740 nan 8.190 nan 0.000 0.455 263 H N 0.349 119.422 119.070 0.005 0.000 2.321 263 H HA -0.139 4.417 4.556 -0.000 0.000 0.300 263 H C 2.312 177.658 175.328 0.030 0.000 1.087 263 H CA 2.159 58.219 56.048 0.019 0.000 1.319 263 H CB -0.004 29.772 29.762 0.024 0.000 1.379 263 H HN 0.307 nan 8.280 nan 0.000 0.501 264 M N 0.305 120.009 119.600 0.173 0.000 2.149 264 M HA -0.122 4.358 4.480 -0.000 0.000 0.261 264 M C 2.594 178.908 176.300 0.023 0.000 1.064 264 M CA 0.683 56.055 55.300 0.120 0.000 1.102 264 M CB -1.347 31.309 32.600 0.092 0.000 1.369 264 M HN 0.075 nan 8.290 nan 0.000 0.408 265 V N 1.147 121.057 119.914 -0.005 0.000 2.214 265 V HA -0.275 3.845 4.120 -0.000 0.000 0.245 265 V C 2.370 178.416 176.094 -0.079 0.000 1.047 265 V CA 2.251 64.526 62.300 -0.042 0.000 0.998 265 V CB -1.094 30.701 31.823 -0.047 0.000 0.633 265 V HN 0.432 nan 8.190 nan 0.000 0.446 266 E N -0.062 120.071 120.200 -0.113 0.000 2.097 266 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 266 E C 2.260 178.771 176.600 -0.149 0.000 1.000 266 E CA 1.962 58.275 56.400 -0.145 0.000 0.804 266 E CB -0.416 29.176 29.700 -0.179 0.000 0.740 266 E HN 0.610 nan 8.360 nan 0.000 0.454 267 T N 0.931 115.393 114.554 -0.152 0.000 2.635 267 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 267 T C 1.899 176.546 174.700 -0.088 0.000 1.040 267 T CA 1.387 63.440 62.100 -0.078 0.000 1.156 267 T CB -0.271 68.641 68.868 0.073 0.000 0.863 267 T HN 0.126 nan 8.240 nan 0.000 0.430 268 I N 1.172 121.705 120.570 -0.062 0.000 2.286 268 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 268 I C 2.599 178.660 176.117 -0.094 0.000 1.115 268 I CA 0.884 62.145 61.300 -0.065 0.000 1.392 268 I CB -0.344 37.630 38.000 -0.043 0.000 1.065 268 I HN 0.212 nan 8.210 nan 0.000 0.418 269 N N 0.949 119.587 118.700 -0.104 0.000 2.084 269 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 269 N C 1.810 177.243 175.510 -0.127 0.000 1.030 269 N CA 1.190 54.173 53.050 -0.111 0.000 0.849 269 N CB -0.040 38.377 38.487 -0.117 0.000 1.012 269 N HN 0.338 nan 8.380 nan 0.000 0.423 270 K N 1.124 121.432 120.400 -0.152 0.000 2.063 270 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 270 K C 2.268 178.736 176.600 -0.220 0.000 1.048 270 K CA 0.692 56.866 56.287 -0.188 0.000 0.928 270 K CB -0.517 31.847 32.500 -0.227 0.000 0.713 270 K HN 0.224 nan 8.250 nan 0.000 0.442 271 L N 1.114 122.197 121.223 -0.233 0.000 2.012 271 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 271 L C 2.578 179.365 176.870 -0.139 0.000 1.073 271 L CA 1.292 56.001 54.840 -0.217 0.000 0.748 271 L CB -0.628 41.331 42.059 -0.166 0.000 0.891 271 L HN 0.088 nan 8.230 nan 0.000 0.431 272 S N -0.192 115.441 115.700 -0.110 0.000 2.343 272 S HA -0.185 4.285 4.470 -0.000 0.000 0.219 272 S C 2.008 176.559 174.600 -0.082 0.000 1.033 272 S CA 1.292 59.444 58.200 -0.081 0.000 1.014 272 S CB -0.377 62.779 63.200 -0.074 0.000 0.915 272 S HN 0.336 nan 8.310 nan 0.000 0.435 273 R N 0.754 121.198 120.500 -0.093 0.000 2.119 273 R HA -0.116 4.224 4.340 -0.000 0.000 0.246 273 R C 2.537 178.785 176.300 -0.086 0.000 1.146 273 R CA 1.873 57.922 56.100 -0.086 0.000 0.962 273 R CB -1.079 29.165 30.300 -0.094 0.000 0.863 273 R HN 0.376 nan 8.270 nan 0.000 0.442 274 T N 0.735 115.223 114.554 -0.111 0.000 2.746 274 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 274 T C 1.944 176.598 174.700 -0.077 0.000 1.039 274 T CA 1.388 63.423 62.100 -0.109 0.000 1.142 274 T CB -0.259 68.511 68.868 -0.164 0.000 0.866 274 T HN 0.419 nan 8.240 nan 0.000 0.444 275 A N 1.619 124.397 122.820 -0.070 0.000 2.019 275 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 275 A C 2.351 179.913 177.584 -0.037 0.000 1.164 275 A CA 1.312 53.324 52.037 -0.042 0.000 0.644 275 A CB -0.439 18.543 19.000 -0.030 0.000 0.805 275 A HN 0.436 nan 8.150 nan 0.000 0.449 276 R N -0.748 119.725 120.500 -0.044 0.000 2.062 276 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 276 R C 2.334 178.613 176.300 -0.035 0.000 1.136 276 R CA 1.426 57.503 56.100 -0.038 0.000 0.948 276 R CB -0.353 29.921 30.300 -0.043 0.000 0.845 276 R HN 0.567 nan 8.270 nan 0.000 0.430 277 Q N 0.583 120.359 119.800 -0.040 0.000 2.291 277 Q HA -0.098 4.242 4.340 -0.000 0.000 0.206 277 Q C 2.138 178.120 176.000 -0.030 0.000 0.976 277 Q CA 1.022 56.803 55.803 -0.035 0.000 0.875 277 Q CB 0.075 28.789 28.738 -0.040 0.000 0.927 277 Q HN 0.430 nan 8.270 nan 0.000 0.450 278 L N -0.019 121.185 121.223 -0.032 0.000 2.209 278 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 278 L C 2.407 179.264 176.870 -0.022 0.000 1.094 278 L CA 0.604 55.429 54.840 -0.026 0.000 0.790 278 L CB -0.243 41.801 42.059 -0.025 0.000 0.932 278 L HN 0.146 nan 8.230 nan 0.000 0.447 279 Q N 0.342 120.129 119.800 -0.022 0.000 2.224 279 Q HA -0.210 4.130 4.340 -0.000 0.000 0.203 279 Q C 2.143 178.132 176.000 -0.018 0.000 0.970 279 Q CA 1.279 57.071 55.803 -0.019 0.000 0.865 279 Q CB -0.240 28.487 28.738 -0.019 0.000 0.922 279 Q HN 0.301 nan 8.270 nan 0.000 0.445 280 Q N -0.064 119.725 119.800 -0.020 0.000 2.133 280 Q HA -0.246 4.094 4.340 -0.000 0.000 0.208 280 Q C 0.985 176.976 176.000 -0.016 0.000 0.991 280 Q CA 2.244 58.036 55.803 -0.018 0.000 0.867 280 Q CB 0.189 28.915 28.738 -0.019 0.000 0.911 280 Q HN 0.460 nan 8.270 nan 0.000 0.417 281 E N -1.414 118.777 120.200 -0.016 0.000 2.444 281 E HA 0.107 4.457 4.350 -0.000 0.000 0.209 281 E C 2.014 178.606 176.600 -0.014 0.000 0.806 281 E CA 0.157 56.549 56.400 -0.014 0.000 1.240 281 E CB -0.061 29.631 29.700 -0.013 0.000 1.238 281 E HN 0.315 nan 8.360 nan 0.000 0.591 282 L N -0.517 120.697 121.223 -0.015 0.000 2.046 282 L HA 0.136 4.476 4.340 -0.000 0.000 0.208 282 L C 1.847 178.707 176.870 -0.016 0.000 1.077 282 L CA 1.178 56.009 54.840 -0.016 0.000 0.747 282 L CB -0.756 41.292 42.059 -0.018 0.000 0.896 282 L HN 0.364 nan 8.230 nan 0.000 0.432 283 G N -0.033 108.757 108.800 -0.016 0.000 2.159 283 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.256 283 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.256 283 G C 0.122 175.011 174.900 -0.018 0.000 0.977 283 G CA -0.125 44.965 45.100 -0.015 0.000 0.652 283 G HN 0.272 nan 8.290 nan 0.000 0.531 284 R N 0.820 121.308 120.500 -0.020 0.000 2.473 284 R HA 0.291 4.631 4.340 -0.000 0.000 0.303 284 R C -0.218 176.066 176.300 -0.027 0.000 1.002 284 R CA -0.688 55.396 56.100 -0.025 0.000 0.884 284 R CB 0.902 31.184 30.300 -0.029 0.000 1.173 284 R HN 0.569 nan 8.270 nan 0.000 0.464 285 E N 4.167 124.352 120.200 -0.026 0.000 2.562 285 E HA 0.008 4.358 4.350 -0.000 0.000 0.241 285 E C -1.984 174.595 176.600 -0.035 0.000 1.136 285 E CA -1.128 55.258 56.400 -0.023 0.000 0.952 285 E CB -0.273 29.417 29.700 -0.017 0.000 0.975 285 E HN 0.137 nan 8.360 nan 0.000 0.494 286 P HA -0.203 nan 4.420 nan 0.000 0.263 286 P C -0.047 177.214 177.300 -0.064 0.000 1.145 286 P CA 0.672 63.754 63.100 -0.030 0.000 0.755 286 P CB 0.400 32.097 31.700 -0.006 0.000 0.746 287 T N 2.591 117.084 114.554 -0.102 0.000 2.813 287 T HA 0.083 4.433 4.350 -0.000 0.000 0.297 287 T C 0.558 175.186 174.700 -0.120 0.000 1.036 287 T CA -0.302 61.664 62.100 -0.223 0.000 1.044 287 T CB 0.155 68.911 68.868 -0.186 0.000 0.993 287 T HN 0.207 nan 8.240 nan 0.000 0.535 288 Y N 1.148 121.454 120.300 0.010 0.000 2.715 288 Y HA 0.146 4.696 4.550 -0.000 0.000 0.332 288 Y C 1.970 177.886 175.900 0.025 0.000 1.213 288 Y CA -0.139 57.971 58.100 0.017 0.000 1.304 288 Y CB -1.002 37.475 38.460 0.027 0.000 1.041 288 Y HN 0.655 nan 8.280 nan 0.000 0.502 289 E N 0.568 120.828 120.200 0.100 0.000 2.057 289 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 289 E C 1.803 178.441 176.600 0.064 0.000 0.969 289 E CA 0.830 57.275 56.400 0.075 0.000 0.812 289 E CB 0.190 29.909 29.700 0.031 0.000 0.777 289 E HN 0.217 nan 8.360 nan 0.000 0.455 290 E N 0.530 120.753 120.200 0.038 0.000 2.038 290 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 290 E C 1.996 178.607 176.600 0.020 0.000 1.000 290 E CA 0.969 57.382 56.400 0.021 0.000 0.803 290 E CB -0.473 29.229 29.700 0.004 0.000 0.750 290 E HN 0.281 nan 8.360 nan 0.000 0.448 291 I N 0.574 121.161 120.570 0.030 0.000 2.248 291 I HA -0.312 3.858 4.170 -0.000 0.000 0.248 291 I C 1.887 177.997 176.117 -0.013 0.000 1.107 291 I CA 1.779 63.077 61.300 -0.005 0.000 1.373 291 I CB -0.604 37.416 38.000 0.032 0.000 1.055 291 I HN 0.084 nan 8.210 nan 0.000 0.418 292 A N -0.011 122.858 122.820 0.081 0.000 1.855 292 A HA -0.214 4.106 4.320 -0.000 0.000 0.215 292 A C 2.162 179.830 177.584 0.142 0.000 1.191 292 A CA 1.852 53.992 52.037 0.172 0.000 0.613 292 A CB -0.899 18.215 19.000 0.190 0.000 0.829 292 A HN 0.590 nan 8.150 nan 0.000 0.442 293 E N -0.178 120.075 120.200 0.089 0.000 2.007 293 E HA -0.203 4.147 4.350 -0.000 0.000 0.203 293 E C 2.339 178.960 176.600 0.034 0.000 1.020 293 E CA 1.206 57.647 56.400 0.067 0.000 0.845 293 E CB -0.438 29.287 29.700 0.042 0.000 0.779 293 E HN 0.566 nan 8.360 nan 0.000 0.466 294 A N 1.219 124.034 122.820 -0.008 0.000 1.986 294 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 294 A C 2.155 179.680 177.584 -0.099 0.000 1.171 294 A CA 1.519 53.530 52.037 -0.044 0.000 0.640 294 A CB -0.439 18.527 19.000 -0.056 0.000 0.811 294 A HN 0.188 nan 8.150 nan 0.000 0.451 295 M N -1.607 117.880 119.600 -0.189 0.000 2.067 295 M HA 0.084 4.564 4.480 -0.000 0.000 0.260 295 M C 1.364 177.534 176.300 -0.216 0.000 1.069 295 M CA 1.993 57.022 55.300 -0.452 0.000 1.117 295 M CB -1.177 30.777 32.600 -1.077 0.000 1.334 295 M HN 0.584 nan 8.290 nan 0.000 0.407 296 G N -2.363 106.521 108.800 0.139 0.000 2.439 296 G HA2 0.058 4.018 3.960 -0.000 0.000 0.186 296 G HA3 0.058 4.018 3.960 -0.000 0.000 0.186 296 G C -2.462 172.694 174.900 0.427 0.000 1.260 296 G CA -0.333 44.965 45.100 0.330 0.000 1.020 296 G HN 0.074 nan 8.290 nan 0.000 0.470 297 P HA 0.036 nan 4.420 nan 0.000 0.208 297 P C 1.502 178.801 177.300 -0.001 0.000 1.180 297 P CA 2.483 65.648 63.100 0.108 0.000 0.935 297 P CB -0.108 31.631 31.700 0.065 0.000 0.785 298 G N -2.104 106.545 108.800 -0.251 0.000 3.959 298 G HA2 0.223 4.183 3.960 -0.000 0.000 0.298 298 G HA3 0.223 4.183 3.960 -0.000 0.000 0.298 298 G C -0.999 173.586 174.900 -0.524 0.000 1.211 298 G CA -0.386 44.497 45.100 -0.361 0.000 1.001 298 G HN 0.122 nan 8.290 nan 0.000 0.561 299 W N 0.469 121.777 121.300 0.013 0.000 2.361 299 W HA 0.574 5.234 4.660 -0.000 0.000 0.309 299 W C -0.120 176.408 176.519 0.016 0.000 1.122 299 W CA -0.711 56.642 57.345 0.013 0.000 1.208 299 W CB 1.434 30.903 29.460 0.014 0.000 1.246 299 W HN 0.159 nan 8.180 nan 0.000 0.490 300 D N 0.775 121.293 120.400 0.196 0.000 2.559 300 D HA 0.555 5.195 4.640 -0.000 0.000 0.250 300 D C 0.976 177.358 176.300 0.136 0.000 1.135 300 D CA -0.330 53.748 54.000 0.130 0.000 0.955 300 D CB 1.854 42.688 40.800 0.057 0.000 1.442 300 D HN 0.290 nan 8.370 nan 0.000 0.471 301 A N 1.742 124.637 122.820 0.126 0.000 1.892 301 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 301 A C 1.848 179.465 177.584 0.055 0.000 1.188 301 A CA 2.683 54.807 52.037 0.145 0.000 0.631 301 A CB -0.937 18.170 19.000 0.178 0.000 0.822 301 A HN 0.697 nan 8.150 nan 0.000 0.447 302 K N -0.174 120.249 120.400 0.040 0.000 2.152 302 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 302 K C 2.070 178.660 176.600 -0.017 0.000 1.048 302 K CA 1.831 58.117 56.287 -0.001 0.000 0.933 302 K CB -0.299 32.204 32.500 0.005 0.000 0.721 302 K HN 0.414 nan 8.250 nan 0.000 0.447 303 R N 0.441 120.955 120.500 0.025 0.000 2.066 303 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 303 R C 2.042 178.386 176.300 0.073 0.000 1.131 303 R CA 1.538 57.676 56.100 0.064 0.000 0.955 303 R CB -0.219 30.155 30.300 0.122 0.000 0.851 303 R HN 0.145 nan 8.270 nan 0.000 0.432 304 V N 0.996 120.946 119.914 0.059 0.000 2.307 304 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 304 V C 2.214 178.170 176.094 -0.231 0.000 1.045 304 V CA 2.115 64.398 62.300 -0.027 0.000 1.024 304 V CB -0.525 31.303 31.823 0.008 0.000 0.651 304 V HN 0.416 nan 8.190 nan 0.000 0.449 305 E N 0.330 120.268 120.200 -0.436 0.000 2.160 305 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 305 E C 2.187 178.636 176.600 -0.252 0.000 0.991 305 E CA 1.658 57.704 56.400 -0.590 0.000 0.810 305 E CB -0.193 29.169 29.700 -0.563 0.000 0.742 305 E HN 0.590 nan 8.360 nan 0.000 0.466 306 E N -0.621 119.496 120.200 -0.138 0.000 2.028 306 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 306 E C 2.177 178.754 176.600 -0.039 0.000 0.984 306 E CA 1.878 58.239 56.400 -0.064 0.000 0.800 306 E CB -0.233 29.450 29.700 -0.029 0.000 0.758 306 E HN 0.567 nan 8.360 nan 0.000 0.448 307 T N 0.177 114.722 114.554 -0.014 0.000 2.684 307 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 307 T C 2.140 176.829 174.700 -0.019 0.000 1.036 307 T CA 1.213 63.319 62.100 0.009 0.000 1.148 307 T CB -0.655 68.242 68.868 0.049 0.000 0.863 307 T HN 0.104 nan 8.240 nan 0.000 0.436 308 L N 0.309 121.502 121.223 -0.050 0.000 2.362 308 L HA 0.053 4.393 4.340 -0.000 0.000 0.219 308 L C 2.883 179.733 176.870 -0.034 0.000 1.134 308 L CA 1.126 55.940 54.840 -0.043 0.000 0.807 308 L CB -0.585 41.442 42.059 -0.053 0.000 0.927 308 L HN 0.293 nan 8.230 nan 0.000 0.447 309 K N 0.545 120.919 120.400 -0.045 0.000 2.155 309 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 309 K C 1.981 178.575 176.600 -0.010 0.000 1.052 309 K CA 1.040 57.311 56.287 -0.026 0.000 0.948 309 K CB 0.058 32.538 32.500 -0.034 0.000 0.728 309 K HN 0.319 nan 8.250 nan 0.000 0.448 310 I N 0.162 120.726 120.570 -0.009 0.000 2.716 310 I HA -0.080 4.090 4.170 -0.000 0.000 0.259 310 I C 2.280 178.396 176.117 -0.001 0.000 1.172 310 I CA 0.359 61.658 61.300 -0.001 0.000 1.478 310 I CB -0.161 37.842 38.000 0.005 0.000 1.104 310 I HN 0.013 nan 8.210 nan 0.000 0.439 311 A N 0.325 123.142 122.820 -0.006 0.000 1.930 311 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 311 A C 1.397 178.978 177.584 -0.005 0.000 1.175 311 A CA 0.674 52.706 52.037 -0.009 0.000 0.627 311 A CB -0.468 18.523 19.000 -0.015 0.000 0.815 311 A HN 0.413 nan 8.150 nan 0.000 0.443 312 Q N 1.804 121.604 119.800 -0.001 0.000 2.244 312 Q HA 0.083 4.423 4.340 -0.000 0.000 0.278 312 Q C -0.296 175.709 176.000 0.007 0.000 1.093 312 Q CA -0.088 55.718 55.803 0.005 0.000 0.916 312 Q CB 0.432 29.177 28.738 0.012 0.000 1.159 312 Q HN 0.592 nan 8.270 nan 0.000 0.384 313 E N 4.290 124.494 120.200 0.006 0.000 2.416 313 E HA 0.150 4.500 4.350 -0.000 0.000 0.254 313 E C -1.900 174.710 176.600 0.017 0.000 1.241 313 E CA -1.277 55.127 56.400 0.008 0.000 0.969 313 E CB -0.446 29.257 29.700 0.005 0.000 0.999 313 E HN 0.420 nan 8.360 nan 0.000 0.481 314 P HA 0.120 nan 4.420 nan 0.000 0.302 314 P C -0.251 177.074 177.300 0.041 0.000 1.301 314 P CA -0.328 62.791 63.100 0.032 0.000 0.745 314 P CB 0.431 32.148 31.700 0.028 0.000 1.331 315 V N -1.243 118.712 119.914 0.069 0.000 2.815 315 V HA 0.267 4.387 4.120 -0.000 0.000 0.314 315 V C 0.515 176.661 176.094 0.088 0.000 1.064 315 V CA -0.708 61.639 62.300 0.078 0.000 0.952 315 V CB 1.562 33.465 31.823 0.133 0.000 1.020 315 V HN 0.498 nan 8.190 nan 0.000 0.439 316 S N 1.716 117.449 115.700 0.054 0.000 2.414 316 S HA 0.205 4.675 4.470 -0.000 0.000 0.290 316 S C 1.150 175.815 174.600 0.108 0.000 1.160 316 S CA -0.307 57.919 58.200 0.043 0.000 1.069 316 S CB -0.248 62.959 63.200 0.011 0.000 1.012 316 S HN 0.692 nan 8.310 nan 0.000 0.510 317 L N 4.215 125.488 121.223 0.083 0.000 2.151 317 L HA -0.135 4.205 4.340 -0.000 0.000 0.215 317 L C 0.468 177.329 176.870 -0.015 0.000 1.084 317 L CA 1.489 56.375 54.840 0.076 0.000 0.764 317 L CB 0.116 42.135 42.059 -0.067 0.000 0.891 317 L HN 0.560 nan 8.230 nan 0.000 0.435 318 E N -0.169 119.913 120.200 -0.197 0.000 2.028 318 E HA 0.289 4.639 4.350 -0.000 0.000 0.266 318 E C -0.824 175.709 176.600 -0.113 0.000 0.962 318 E CA -0.019 56.042 56.400 -0.566 0.000 0.784 318 E CB 1.172 30.332 29.700 -0.899 0.000 1.114 318 E HN 0.003 nan 8.360 nan 0.000 0.414 319 T N 3.244 117.889 114.554 0.150 0.000 2.900 319 T HA 0.454 4.804 4.350 -0.000 0.000 0.303 319 T C -2.663 172.216 174.700 0.298 0.000 1.142 319 T CA -1.859 60.349 62.100 0.180 0.000 1.007 319 T CB 1.769 70.594 68.868 -0.071 0.000 1.156 319 T HN 0.058 nan 8.240 nan 0.000 0.490 320 P HA 0.325 nan 4.420 nan 0.000 0.276 320 P C -0.766 176.571 177.300 0.062 0.000 1.253 320 P CA -0.406 62.748 63.100 0.090 0.000 0.766 320 P CB 0.256 31.973 31.700 0.027 0.000 0.845 321 I N 1.906 122.545 120.570 0.114 0.000 2.707 321 I HA 0.475 4.645 4.170 -0.000 0.000 0.309 321 I C 1.534 177.712 176.117 0.101 0.000 1.001 321 I CA -0.445 60.932 61.300 0.129 0.000 1.129 321 I CB 0.414 38.611 38.000 0.329 0.000 1.308 321 I HN 0.606 nan 8.210 nan 0.000 0.466 322 G N 4.370 113.211 108.800 0.069 0.000 2.632 322 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.322 322 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.322 322 G C -0.177 174.738 174.900 0.026 0.000 1.326 322 G CA 0.206 45.329 45.100 0.039 0.000 0.986 322 G HN 0.629 nan 8.290 nan 0.000 0.541 323 D N 2.086 122.499 120.400 0.021 0.000 2.346 323 D HA 0.362 5.002 4.640 -0.000 0.000 0.267 323 D C 1.664 177.970 176.300 0.010 0.000 1.320 323 D CA 0.311 54.317 54.000 0.011 0.000 0.951 323 D CB 0.364 41.168 40.800 0.007 0.000 1.079 323 D HN 0.504 nan 8.370 nan 0.000 0.509 324 E N 1.993 122.195 120.200 0.003 0.000 2.444 324 E HA -0.290 4.060 4.350 -0.000 0.000 0.205 324 E C 1.438 178.017 176.600 -0.034 0.000 1.054 324 E CA 0.699 57.093 56.400 -0.010 0.000 0.873 324 E CB 0.112 29.804 29.700 -0.014 0.000 0.793 324 E HN 0.453 nan 8.360 nan 0.000 0.549 325 K N 0.733 121.118 120.400 -0.025 0.000 2.117 325 K HA -0.229 4.091 4.320 -0.000 0.000 0.215 325 K C 0.867 177.427 176.600 -0.067 0.000 1.053 325 K CA 1.880 58.146 56.287 -0.035 0.000 0.935 325 K CB -0.129 32.360 32.500 -0.018 0.000 0.719 325 K HN 0.353 nan 8.250 nan 0.000 0.460 326 D N -1.982 118.372 120.400 -0.077 0.000 4.198 326 D HA -0.013 4.627 4.640 -0.000 0.000 0.248 326 D C -1.077 175.141 176.300 -0.137 0.000 1.482 326 D CA -0.167 53.746 54.000 -0.145 0.000 0.784 326 D CB -0.615 40.123 40.800 -0.102 0.000 1.375 326 D HN -0.085 nan 8.370 nan 0.000 0.821 327 S N 0.328 115.979 115.700 -0.081 0.000 2.462 327 S HA 0.656 5.126 4.470 -0.000 0.000 0.294 327 S C -0.930 173.726 174.600 0.093 0.000 1.144 327 S CA -0.393 57.842 58.200 0.057 0.000 1.088 327 S CB 0.632 63.946 63.200 0.190 0.000 1.009 327 S HN 0.268 nan 8.310 nan 0.000 0.484 328 F N 4.900 124.846 119.950 -0.007 0.000 2.460 328 F HA 0.288 4.815 4.527 -0.000 0.000 0.341 328 F C 0.473 176.198 175.800 -0.124 0.000 1.130 328 F CA -0.955 57.023 58.000 -0.037 0.000 0.962 328 F CB 1.137 40.093 39.000 -0.074 0.000 1.171 328 F HN 0.750 nan 8.300 nan 0.000 0.436 329 Y N 3.233 123.599 120.300 0.109 0.000 2.219 329 Y HA -0.250 4.300 4.550 -0.000 0.000 0.283 329 Y C 2.072 177.889 175.900 -0.140 0.000 1.191 329 Y CA 2.047 60.170 58.100 0.038 0.000 1.199 329 Y CB -0.515 37.989 38.460 0.074 0.000 0.972 329 Y HN 0.616 nan 8.280 nan 0.000 0.527 330 G N -1.431 107.252 108.800 -0.196 0.000 2.650 330 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.214 330 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.214 330 G C 1.222 175.963 174.900 -0.264 0.000 1.136 330 G CA 0.743 45.695 45.100 -0.246 0.000 0.789 330 G HN 0.501 nan 8.290 nan 0.000 0.536 331 D N -0.440 119.702 120.400 -0.430 0.000 2.348 331 D HA -0.033 4.607 4.640 -0.000 0.000 0.216 331 D C 1.538 177.726 176.300 -0.188 0.000 0.970 331 D CA 0.417 54.202 54.000 -0.358 0.000 0.889 331 D CB -0.119 40.410 40.800 -0.451 0.000 0.912 331 D HN 0.243 nan 8.370 nan 0.000 0.524 332 F N 0.508 120.446 119.950 -0.020 0.000 2.569 332 F HA 0.311 4.838 4.527 -0.000 0.000 0.295 332 F C 0.941 176.703 175.800 -0.064 0.000 1.115 332 F CA -0.440 57.543 58.000 -0.029 0.000 1.450 332 F CB -0.516 38.479 39.000 -0.009 0.000 1.107 332 F HN -0.083 nan 8.300 nan 0.000 0.563 333 I N 2.351 122.947 120.570 0.043 0.000 2.533 333 I HA 0.109 4.279 4.170 -0.000 0.000 0.284 333 I C -1.696 174.418 176.117 -0.006 0.000 1.109 333 I CA -1.556 59.735 61.300 -0.015 0.000 1.412 333 I CB 0.098 38.045 38.000 -0.088 0.000 1.396 333 I HN -0.133 nan 8.210 nan 0.000 0.543 334 P HA 0.217 nan 4.420 nan 0.000 0.289 334 P C -1.478 175.811 177.300 -0.018 0.000 1.299 334 P CA -0.452 62.649 63.100 0.002 0.000 0.766 334 P CB 0.435 32.142 31.700 0.012 0.000 1.226 335 D N -2.080 118.310 120.400 -0.017 0.000 2.481 335 D HA 0.195 4.835 4.640 -0.000 0.000 0.244 335 D C 0.462 176.761 176.300 -0.001 0.000 1.057 335 D CA -0.668 53.311 54.000 -0.035 0.000 0.848 335 D CB 1.297 42.064 40.800 -0.056 0.000 1.388 335 D HN 0.341 nan 8.370 nan 0.000 0.475 336 E N 1.939 122.153 120.200 0.024 0.000 2.175 336 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 336 E C 1.183 177.885 176.600 0.169 0.000 0.934 336 E CA 0.566 57.024 56.400 0.096 0.000 0.870 336 E CB -0.700 29.078 29.700 0.131 0.000 0.838 336 E HN 0.756 nan 8.360 nan 0.000 0.474 337 H N 1.668 120.736 119.070 -0.005 0.000 2.387 337 H HA 0.097 4.653 4.556 -0.000 0.000 0.299 337 H C 0.701 176.028 175.328 -0.002 0.000 1.090 337 H CA 0.082 56.127 56.048 -0.004 0.000 1.332 337 H CB -0.088 29.671 29.762 -0.005 0.000 1.386 337 H HN -0.017 nan 8.280 nan 0.000 0.516 338 L N 3.570 124.855 121.223 0.104 0.000 2.562 338 L HA 0.081 4.421 4.340 -0.000 0.000 0.271 338 L C -2.137 174.758 176.870 0.041 0.000 1.167 338 L CA -1.743 53.126 54.840 0.048 0.000 0.917 338 L CB -0.117 41.944 42.059 0.004 0.000 1.187 338 L HN -0.109 nan 8.230 nan 0.000 0.482 339 P HA -0.003 nan 4.420 nan 0.000 0.268 339 P C -0.007 177.305 177.300 0.020 0.000 1.282 339 P CA -0.001 63.116 63.100 0.028 0.000 0.880 339 P CB 0.603 32.318 31.700 0.025 0.000 0.971 340 S N 5.571 121.283 115.700 0.019 0.000 2.546 340 S HA 0.070 4.540 4.470 -0.000 0.000 0.290 340 S C -1.074 173.534 174.600 0.014 0.000 1.290 340 S CA -0.754 57.455 58.200 0.015 0.000 1.069 340 S CB -0.060 63.149 63.200 0.015 0.000 0.846 340 S HN 0.206 nan 8.310 nan 0.000 0.495 341 P HA -0.305 nan 4.420 nan 0.000 0.235 341 P C 1.548 178.855 177.300 0.011 0.000 1.116 341 P CA 2.285 65.391 63.100 0.010 0.000 0.991 341 P CB -0.378 31.328 31.700 0.009 0.000 0.764 342 V N -0.951 118.970 119.914 0.012 0.000 2.313 342 V HA -0.304 3.816 4.120 -0.000 0.000 0.253 342 V C 1.734 177.836 176.094 0.014 0.000 1.070 342 V CA 2.628 64.935 62.300 0.012 0.000 1.057 342 V CB -1.526 30.305 31.823 0.013 0.000 0.653 342 V HN 0.146 nan 8.190 nan 0.000 0.450 343 D N 0.546 120.955 120.400 0.015 0.000 2.194 343 D HA 0.091 4.731 4.640 -0.000 0.000 0.204 343 D C 2.178 178.486 176.300 0.015 0.000 0.964 343 D CA 1.284 55.293 54.000 0.016 0.000 0.846 343 D CB -0.394 40.417 40.800 0.018 0.000 0.962 343 D HN 0.467 nan 8.370 nan 0.000 0.490 344 A N 0.906 123.734 122.820 0.014 0.000 1.930 344 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 344 A C 2.244 179.834 177.584 0.010 0.000 1.175 344 A CA 1.737 53.781 52.037 0.012 0.000 0.627 344 A CB -0.723 18.283 19.000 0.011 0.000 0.815 344 A HN 0.224 nan 8.150 nan 0.000 0.443 345 A N -0.913 121.913 122.820 0.010 0.000 1.930 345 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 345 A C 2.268 179.857 177.584 0.008 0.000 1.175 345 A CA 2.153 54.195 52.037 0.008 0.000 0.627 345 A CB -1.175 17.830 19.000 0.007 0.000 0.815 345 A HN 0.420 nan 8.150 nan 0.000 0.443 346 T N -0.001 114.560 114.554 0.011 0.000 2.555 346 T HA -0.214 4.136 4.350 -0.000 0.000 0.264 346 T C 2.011 176.719 174.700 0.012 0.000 1.083 346 T CA 1.971 64.079 62.100 0.013 0.000 1.179 346 T CB -0.382 68.497 68.868 0.017 0.000 0.863 346 T HN 0.478 nan 8.240 nan 0.000 0.412 347 Q N 0.898 120.706 119.800 0.013 0.000 2.368 347 Q HA -0.082 4.258 4.340 -0.000 0.000 0.210 347 Q C 2.480 178.485 176.000 0.009 0.000 0.982 347 Q CA 1.298 57.108 55.803 0.012 0.000 0.884 347 Q CB -0.403 28.342 28.738 0.012 0.000 0.933 347 Q HN 0.712 nan 8.270 nan 0.000 0.460 348 S N -0.849 114.856 115.700 0.008 0.000 2.335 348 S HA -0.080 4.390 4.470 -0.000 0.000 0.217 348 S C 1.798 176.401 174.600 0.005 0.000 1.032 348 S CA 0.577 58.781 58.200 0.006 0.000 0.985 348 S CB -0.545 62.658 63.200 0.005 0.000 0.896 348 S HN 0.406 nan 8.310 nan 0.000 0.445 349 L N 0.820 122.045 121.223 0.003 0.000 2.056 349 L HA 0.057 4.397 4.340 -0.000 0.000 0.207 349 L C 2.701 179.571 176.870 0.001 0.000 1.078 349 L CA 1.517 56.357 54.840 0.000 0.000 0.749 349 L CB -0.510 41.547 42.059 -0.003 0.000 0.901 349 L HN 0.450 nan 8.230 nan 0.000 0.433 350 L N -0.855 120.371 121.223 0.005 0.000 1.990 350 L HA -0.286 4.054 4.340 -0.000 0.000 0.213 350 L C 2.569 179.444 176.870 0.009 0.000 1.072 350 L CA 1.987 56.832 54.840 0.008 0.000 0.755 350 L CB -0.210 41.858 42.059 0.014 0.000 0.889 350 L HN 0.157 nan 8.230 nan 0.000 0.432 351 S N -0.548 115.158 115.700 0.009 0.000 2.383 351 S HA -0.185 4.285 4.470 -0.000 0.000 0.227 351 S C 1.718 176.324 174.600 0.009 0.000 1.026 351 S CA 1.513 59.718 58.200 0.010 0.000 0.981 351 S CB -0.270 62.935 63.200 0.009 0.000 0.818 351 S HN 0.517 nan 8.310 nan 0.000 0.472 352 E N 0.445 120.649 120.200 0.007 0.000 2.106 352 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 352 E C 2.072 178.676 176.600 0.007 0.000 0.984 352 E CA 0.883 57.286 56.400 0.006 0.000 0.806 352 E CB -0.031 29.672 29.700 0.004 0.000 0.750 352 E HN 0.236 nan 8.360 nan 0.000 0.458 353 E N 0.716 120.918 120.200 0.004 0.000 2.112 353 E HA -0.014 4.336 4.350 -0.000 0.000 0.190 353 E C 1.918 178.525 176.600 0.011 0.000 0.979 353 E CA 0.443 56.845 56.400 0.003 0.000 0.814 353 E CB -0.003 29.691 29.700 -0.009 0.000 0.762 353 E HN 0.158 nan 8.360 nan 0.000 0.460 354 L N 0.188 121.419 121.223 0.012 0.000 2.093 354 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 354 L C 2.162 179.045 176.870 0.022 0.000 1.085 354 L CA 1.242 56.093 54.840 0.019 0.000 0.755 354 L CB -0.169 41.901 42.059 0.018 0.000 0.904 354 L HN 0.148 nan 8.230 nan 0.000 0.435 355 E N 0.100 120.310 120.200 0.017 0.000 2.152 355 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 355 E C 2.124 178.735 176.600 0.019 0.000 0.983 355 E CA 0.927 57.337 56.400 0.016 0.000 0.818 355 E CB 0.206 29.913 29.700 0.012 0.000 0.758 355 E HN 0.275 nan 8.360 nan 0.000 0.467 356 K N -0.267 120.146 120.400 0.022 0.000 2.025 356 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 356 K C 2.152 178.776 176.600 0.039 0.000 1.049 356 K CA 1.068 57.371 56.287 0.027 0.000 0.933 356 K CB -0.130 32.386 32.500 0.027 0.000 0.714 356 K HN 0.098 nan 8.250 nan 0.000 0.438 357 A N 1.577 124.428 122.820 0.052 0.000 1.902 357 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 357 A C 2.110 179.722 177.584 0.047 0.000 1.181 357 A CA 1.102 53.184 52.037 0.075 0.000 0.623 357 A CB -0.553 18.503 19.000 0.094 0.000 0.818 357 A HN 0.251 nan 8.150 nan 0.000 0.443 358 L N 0.883 122.127 121.223 0.035 0.000 2.187 358 L HA -0.165 4.175 4.340 -0.000 0.000 0.213 358 L C 2.616 179.495 176.870 0.016 0.000 1.100 358 L CA 2.583 57.438 54.840 0.024 0.000 0.765 358 L CB -0.461 41.610 42.059 0.021 0.000 0.904 358 L HN 0.531 nan 8.230 nan 0.000 0.437 359 S N -0.884 114.826 115.700 0.015 0.000 2.348 359 S HA -0.070 4.400 4.470 -0.000 0.000 0.219 359 S C 1.227 175.829 174.600 0.004 0.000 1.033 359 S CA 0.315 58.520 58.200 0.009 0.000 0.974 359 S CB -0.615 62.591 63.200 0.010 0.000 0.868 359 S HN 0.421 nan 8.310 nan 0.000 0.459 360 K N 2.475 122.876 120.400 0.003 0.000 3.245 360 K HA 0.443 4.763 4.320 -0.000 0.000 0.285 360 K C -0.256 176.331 176.600 -0.023 0.000 1.156 360 K CA 0.054 56.334 56.287 -0.011 0.000 1.162 360 K CB -0.870 31.621 32.500 -0.015 0.000 1.365 360 K HN 0.484 nan 8.250 nan 0.000 0.316 361 L N -0.914 120.301 121.223 -0.014 0.000 2.828 361 L HA 0.212 4.552 4.340 -0.000 0.000 0.264 361 L C -1.033 175.831 176.870 -0.009 0.000 1.106 361 L CA -0.725 54.105 54.840 -0.016 0.000 0.955 361 L CB 2.169 44.224 42.059 -0.007 0.000 1.558 361 L HN 0.108 nan 8.230 nan 0.000 0.386 362 S N -0.047 115.648 115.700 -0.008 0.000 2.505 362 S HA 0.200 4.670 4.470 -0.000 0.000 0.276 362 S C 0.140 174.740 174.600 -0.000 0.000 1.274 362 S CA -0.581 57.616 58.200 -0.005 0.000 1.053 362 S CB 1.023 64.220 63.200 -0.005 0.000 0.919 362 S HN 0.570 nan 8.310 nan 0.000 0.490 363 E N 1.397 121.598 120.200 0.000 0.000 2.476 363 E HA 0.044 4.394 4.350 -0.000 0.000 0.191 363 E C 1.533 178.135 176.600 0.003 0.000 1.064 363 E CA -0.061 56.341 56.400 0.002 0.000 0.866 363 E CB 0.146 29.847 29.700 0.002 0.000 0.952 363 E HN 0.526 nan 8.360 nan 0.000 0.492 364 R N 0.594 121.095 120.500 0.002 0.000 2.055 364 R HA -0.030 4.310 4.340 -0.000 0.000 0.226 364 R C 1.388 177.690 176.300 0.003 0.000 1.135 364 R CA 1.089 57.190 56.100 0.002 0.000 0.959 364 R CB 0.163 30.464 30.300 0.001 0.000 0.854 364 R HN -0.013 nan 8.270 nan 0.000 0.431 365 E N -1.054 119.149 120.200 0.005 0.000 2.539 365 E HA 0.200 4.550 4.350 -0.000 0.000 0.215 365 E C 1.034 177.640 176.600 0.010 0.000 0.965 365 E CA 0.192 56.596 56.400 0.006 0.000 1.019 365 E CB 0.962 30.665 29.700 0.006 0.000 1.059 365 E HN 0.282 nan 8.360 nan 0.000 0.496 366 A N 0.760 123.586 122.820 0.010 0.000 1.874 366 A HA -0.077 4.243 4.320 -0.000 0.000 0.214 366 A C 1.883 179.475 177.584 0.013 0.000 1.189 366 A CA 0.936 52.982 52.037 0.014 0.000 0.615 366 A CB -0.165 18.843 19.000 0.015 0.000 0.830 366 A HN 0.128 nan 8.150 nan 0.000 0.443 367 M N -0.144 119.463 119.600 0.010 0.000 2.229 367 M HA -0.045 4.435 4.480 -0.000 0.000 0.264 367 M C 2.127 178.432 176.300 0.008 0.000 1.063 367 M CA 0.998 56.304 55.300 0.009 0.000 1.114 367 M CB -1.589 31.016 32.600 0.007 0.000 1.387 367 M HN 0.178 nan 8.290 nan 0.000 0.420 368 V N 1.369 121.288 119.914 0.008 0.000 2.255 368 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 368 V C 2.514 178.613 176.094 0.008 0.000 1.051 368 V CA 1.743 64.047 62.300 0.007 0.000 1.018 368 V CB -0.642 31.184 31.823 0.006 0.000 0.641 368 V HN 0.427 nan 8.190 nan 0.000 0.445 369 L N -0.446 120.783 121.223 0.010 0.000 2.418 369 L HA -0.011 4.329 4.340 -0.000 0.000 0.218 369 L C 2.451 179.329 176.870 0.013 0.000 1.125 369 L CA 0.873 55.719 54.840 0.012 0.000 0.835 369 L CB -0.619 41.449 42.059 0.014 0.000 0.953 369 L HN 0.238 nan 8.230 nan 0.000 0.454 370 K N 1.296 121.704 120.400 0.013 0.000 2.076 370 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 370 K C 1.959 178.565 176.600 0.011 0.000 1.051 370 K CA 1.296 57.591 56.287 0.014 0.000 0.949 370 K CB 0.040 32.549 32.500 0.015 0.000 0.726 370 K HN 0.300 nan 8.250 nan 0.000 0.443 371 L N 0.213 121.441 121.223 0.009 0.000 2.102 371 L HA 0.012 4.352 4.340 -0.000 0.000 0.202 371 L C 2.764 179.637 176.870 0.005 0.000 1.076 371 L CA 0.782 55.626 54.840 0.007 0.000 0.761 371 L CB -0.386 41.676 42.059 0.006 0.000 0.921 371 L HN 0.059 nan 8.230 nan 0.000 0.444 372 R N 0.343 120.847 120.500 0.006 0.000 2.120 372 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 372 R C 2.133 178.436 176.300 0.004 0.000 1.123 372 R CA 1.341 57.444 56.100 0.004 0.000 0.975 372 R CB 0.079 30.381 30.300 0.005 0.000 0.866 372 R HN 0.116 nan 8.270 nan 0.000 0.446 373 K N -1.897 118.506 120.400 0.006 0.000 2.190 373 K HA 0.200 4.520 4.320 -0.000 0.000 0.202 373 K C 1.842 178.446 176.600 0.006 0.000 1.045 373 K CA 1.317 57.608 56.287 0.007 0.000 0.976 373 K CB -0.260 32.246 32.500 0.010 0.000 0.849 373 K HN 0.306 nan 8.250 nan 0.000 0.468 374 G N 0.632 109.436 108.800 0.008 0.000 2.838 374 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.210 374 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.210 374 G C 1.335 176.238 174.900 0.005 0.000 1.153 374 G CA 0.057 45.161 45.100 0.007 0.000 0.778 374 G HN 0.128 nan 8.290 nan 0.000 0.539 375 L N -0.716 120.510 121.223 0.004 0.000 2.445 375 L HA 0.515 4.855 4.340 -0.000 0.000 0.207 375 L C 2.012 178.882 176.870 0.001 0.000 1.053 375 L CA 0.992 55.834 54.840 0.003 0.000 0.841 375 L CB 0.117 42.178 42.059 0.004 0.000 1.074 375 L HN 0.159 nan 8.230 nan 0.000 0.479 376 I N -1.980 118.591 120.570 0.000 0.000 3.818 376 I HA 0.272 4.442 4.170 -0.000 0.000 0.242 376 I C -0.528 175.588 176.117 -0.002 0.000 1.111 376 I CA -0.270 61.029 61.300 -0.001 0.000 1.576 376 I CB 0.318 38.318 38.000 -0.000 0.000 1.572 376 I HN -0.093 nan 8.210 nan 0.000 0.450 377 D N 0.424 120.823 120.400 -0.002 0.000 2.927 377 D HA 0.399 5.039 4.640 -0.000 0.000 0.219 377 D C -0.323 175.977 176.300 -0.002 0.000 1.248 377 D CA 0.383 54.381 54.000 -0.003 0.000 0.861 377 D CB 2.254 43.052 40.800 -0.004 0.000 1.677 377 D HN 0.391 nan 8.370 nan 0.000 0.511 385 E N 0.301 120.502 120.200 0.002 0.000 2.119 385 E HA -0.197 4.153 4.350 -0.000 0.000 0.221 385 E C 2.559 179.160 176.600 0.002 0.000 1.062 385 E CA 3.911 60.313 56.400 0.003 0.000 0.894 385 E CB -1.515 28.186 29.700 0.002 0.000 0.785 385 E HN 1.901 nan 8.360 nan 0.000 0.472 386 V N 0.602 120.516 119.914 0.001 0.000 2.255 386 V HA 0.103 4.223 4.120 -0.000 0.000 0.247 386 V C 2.897 178.991 176.094 0.001 0.000 1.051 386 V CA 3.273 65.574 62.300 0.001 0.000 1.018 386 V CB -1.215 30.608 31.823 0.000 0.000 0.641 386 V HN 0.686 nan 8.190 nan 0.000 0.445 387 G N -1.187 107.614 108.800 0.001 0.000 2.776 387 G HA2 0.215 4.175 3.960 -0.000 0.000 0.209 387 G HA3 0.215 4.175 3.960 -0.000 0.000 0.209 387 G C 1.475 176.376 174.900 0.001 0.000 1.145 387 G CA 1.273 46.373 45.100 0.001 0.000 0.791 387 G HN 0.996 nan 8.290 nan 0.000 0.530 388 A N -0.110 122.711 122.820 0.002 0.000 1.903 388 A HA 0.549 4.869 4.320 -0.000 0.000 0.213 388 A C 1.255 178.840 177.584 0.003 0.000 1.185 388 A CA 0.923 52.962 52.037 0.003 0.000 0.628 388 A CB -0.399 18.603 19.000 0.003 0.000 0.830 388 A HN 0.675 nan 8.150 nan 0.000 0.446 389 F N -1.918 118.033 119.950 0.002 0.000 2.385 389 F HA 0.536 5.063 4.527 -0.000 0.000 0.336 389 F C 1.404 177.205 175.800 0.001 0.000 1.100 389 F CA -1.407 56.594 58.000 0.002 0.000 1.116 389 F CB -0.884 38.117 39.000 0.002 0.000 1.166 389 F HN 0.575 nan 8.300 nan 0.000 0.511 390 F N 1.289 121.239 119.950 0.001 0.000 2.036 390 F HA 0.186 4.713 4.527 -0.000 0.000 0.303 390 F C 2.161 177.961 175.800 0.001 0.000 1.294 390 F CA 2.495 60.495 58.000 0.001 0.000 1.210 390 F CB -1.212 37.789 39.000 0.001 0.000 0.937 390 F HN 0.908 nan 8.300 nan 0.000 0.538 391 G N -0.730 108.070 108.800 0.000 0.000 2.576 391 G HA2 0.326 4.286 3.960 -0.000 0.000 0.210 391 G HA3 0.326 4.286 3.960 -0.000 0.000 0.210 391 G C 0.571 175.471 174.900 0.000 0.000 1.143 391 G CA 0.733 45.833 45.100 0.000 0.000 0.819 391 G HN 0.707 nan 8.290 nan 0.000 0.534 392 V N 3.083 122.997 119.914 0.000 0.000 2.529 392 V HA 0.185 4.305 4.120 -0.000 0.000 0.292 392 V C 1.014 177.108 176.094 0.000 0.000 1.028 392 V CA -0.298 62.002 62.300 0.000 0.000 1.074 392 V CB 0.199 32.022 31.823 0.000 0.000 0.958 392 V HN 0.242 nan 8.190 nan 0.000 0.481 393 T N 4.905 119.459 114.554 -0.000 0.000 2.652 393 T HA 0.076 4.426 4.350 -0.000 0.000 0.345 393 T C 1.512 176.213 174.700 0.000 0.000 1.051 393 T CA -0.197 61.903 62.100 0.000 0.000 1.021 393 T CB 0.375 69.243 68.868 -0.000 0.000 1.141 393 T HN 0.628 nan 8.240 nan 0.000 0.518 394 R N 0.225 120.725 120.500 0.000 0.000 2.081 394 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 394 R C 2.530 178.830 176.300 0.001 0.000 1.131 394 R CA 1.225 57.326 56.100 0.001 0.000 0.960 394 R CB -0.294 30.006 30.300 0.000 0.000 0.856 394 R HN 0.521 nan 8.270 nan 0.000 0.436 395 E N 0.555 120.755 120.200 -0.000 0.000 2.118 395 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 395 E C 1.795 178.395 176.600 -0.000 0.000 0.992 395 E CA 1.334 57.734 56.400 -0.001 0.000 0.804 395 E CB 0.028 29.727 29.700 -0.001 0.000 0.741 395 E HN 0.145 nan 8.360 nan 0.000 0.458 396 R N -0.596 119.904 120.500 -0.000 0.000 2.200 396 R HA 0.108 4.448 4.340 -0.000 0.000 0.208 396 R C 2.196 178.497 176.300 0.001 0.000 1.033 396 R CA 0.425 56.525 56.100 -0.000 0.000 1.000 396 R CB -0.032 30.267 30.300 -0.000 0.000 0.906 396 R HN 0.261 nan 8.270 nan 0.000 0.462 397 I N 0.445 121.016 120.570 0.002 0.000 2.094 397 I HA -0.279 3.891 4.170 -0.000 0.000 0.234 397 I C 2.769 178.888 176.117 0.004 0.000 1.063 397 I CA 1.070 62.372 61.300 0.003 0.000 1.328 397 I CB -0.432 37.569 38.000 0.003 0.000 1.058 397 I HN 0.063 nan 8.210 nan 0.000 0.400 398 R N 1.041 121.543 120.500 0.003 0.000 2.117 398 R HA -0.233 4.107 4.340 -0.000 0.000 0.243 398 R C 2.165 178.466 176.300 0.003 0.000 1.143 398 R CA 1.729 57.831 56.100 0.004 0.000 0.968 398 R CB -0.514 29.788 30.300 0.002 0.000 0.863 398 R HN 0.443 nan 8.270 nan 0.000 0.444 399 Q N 0.695 120.495 119.800 0.001 0.000 2.002 399 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 399 Q C 2.253 178.254 176.000 0.001 0.000 0.988 399 Q CA 2.022 57.825 55.803 -0.000 0.000 0.843 399 Q CB -0.214 28.523 28.738 -0.001 0.000 0.908 399 Q HN 0.481 nan 8.270 nan 0.000 0.420 400 I N 0.185 120.756 120.570 0.002 0.000 2.584 400 I HA -0.164 4.006 4.170 -0.000 0.000 0.255 400 I C 2.416 178.537 176.117 0.008 0.000 1.145 400 I CA 0.735 62.037 61.300 0.003 0.000 1.462 400 I CB -0.336 37.665 38.000 0.002 0.000 1.102 400 I HN 0.297 nan 8.210 nan 0.000 0.433 401 E N 2.050 122.256 120.200 0.009 0.000 2.012 401 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 401 E C 1.942 178.553 176.600 0.018 0.000 1.007 401 E CA 1.845 58.253 56.400 0.014 0.000 0.816 401 E CB -0.072 29.635 29.700 0.012 0.000 0.762 401 E HN 0.343 nan 8.360 nan 0.000 0.451 402 N N -0.131 118.577 118.700 0.014 0.000 2.309 402 N HA -0.100 4.640 4.740 -0.000 0.000 0.182 402 N C 1.554 177.072 175.510 0.014 0.000 1.018 402 N CA 0.759 53.818 53.050 0.015 0.000 0.876 402 N CB 0.038 38.530 38.487 0.009 0.000 0.972 402 N HN 0.136 nan 8.380 nan 0.000 0.434 403 K N 0.732 121.137 120.400 0.009 0.000 2.166 403 K HA 0.166 4.486 4.320 -0.000 0.000 0.201 403 K C 1.804 178.412 176.600 0.014 0.000 1.052 403 K CA 0.329 56.619 56.287 0.005 0.000 0.969 403 K CB -0.007 32.492 32.500 -0.002 0.000 0.761 403 K HN 0.050 nan 8.250 nan 0.000 0.459 404 A N 0.803 123.633 122.820 0.016 0.000 1.930 404 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 404 A C 2.091 179.701 177.584 0.044 0.000 1.176 404 A CA 0.801 52.850 52.037 0.020 0.000 0.632 404 A CB -0.372 18.636 19.000 0.013 0.000 0.819 404 A HN 0.124 nan 8.150 nan 0.000 0.445 405 L N -0.284 120.967 121.223 0.046 0.000 2.191 405 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 405 L C 2.591 179.514 176.870 0.088 0.000 1.103 405 L CA 1.446 56.324 54.840 0.063 0.000 0.769 405 L CB -0.253 41.836 42.059 0.051 0.000 0.908 405 L HN 0.309 nan 8.230 nan 0.000 0.438 406 R N -1.535 119.013 120.500 0.080 0.000 2.156 406 R HA -0.018 4.322 4.340 -0.000 0.000 0.207 406 R C 2.111 178.505 176.300 0.156 0.000 1.040 406 R CA 0.347 56.512 56.100 0.108 0.000 1.013 406 R CB -0.032 30.295 30.300 0.045 0.000 0.931 406 R HN 0.094 nan 8.270 nan 0.000 0.465 407 K N 0.837 121.304 120.400 0.112 0.000 2.097 407 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 407 K C 1.952 178.697 176.600 0.242 0.000 1.050 407 K CA 0.751 57.114 56.287 0.127 0.000 0.938 407 K CB -0.109 32.410 32.500 0.032 0.000 0.718 407 K HN -0.005 nan 8.250 nan 0.000 0.442 408 L N 1.190 122.547 121.223 0.224 0.000 2.046 408 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 408 L C 2.182 179.254 176.870 0.337 0.000 1.077 408 L CA 1.934 57.000 54.840 0.377 0.000 0.747 408 L CB -0.927 41.253 42.059 0.202 0.000 0.896 408 L HN 0.343 nan 8.230 nan 0.000 0.432 409 K N -1.540 118.985 120.400 0.208 0.000 2.062 409 K HA -0.213 4.107 4.320 -0.000 0.000 0.205 409 K C 2.122 178.776 176.600 0.089 0.000 1.051 409 K CA 1.343 57.699 56.287 0.116 0.000 0.941 409 K CB -0.560 32.029 32.500 0.147 0.000 0.719 409 K HN 0.036 nan 8.250 nan 0.000 0.440 410 Y N 1.946 122.291 120.300 0.074 0.000 2.457 410 Y HA -0.095 4.455 4.550 -0.000 0.000 0.292 410 Y C 2.440 178.382 175.900 0.071 0.000 1.125 410 Y CA 1.358 59.489 58.100 0.053 0.000 1.254 410 Y CB 0.022 38.514 38.460 0.054 0.000 1.012 410 Y HN 0.405 nan 8.280 nan 0.000 0.555 411 H N -2.096 117.016 119.070 0.070 0.000 2.497 411 H HA 0.051 4.607 4.556 -0.000 0.000 0.282 411 H C 1.181 176.487 175.328 -0.036 0.000 1.003 411 H CA 1.067 57.126 56.048 0.018 0.000 1.307 411 H CB -0.001 29.779 29.762 0.032 0.000 1.437 411 H HN 0.179 nan 8.280 nan 0.000 0.544 412 E N 1.104 120.914 120.200 -0.649 0.000 2.418 412 E HA -0.004 4.346 4.350 -0.000 0.000 0.197 412 E C 1.949 178.360 176.600 -0.315 0.000 1.026 412 E CA 0.316 56.395 56.400 -0.535 0.000 0.862 412 E CB 0.193 29.653 29.700 -0.400 0.000 0.799 412 E HN 0.438 nan 8.360 nan 0.000 0.518 413 S N 0.326 115.845 115.700 -0.302 0.000 2.425 413 S HA -0.001 4.469 4.470 -0.000 0.000 0.225 413 S C 1.770 176.222 174.600 -0.246 0.000 1.024 413 S CA 0.383 58.384 58.200 -0.332 0.000 0.951 413 S CB 0.254 63.096 63.200 -0.597 0.000 0.796 413 S HN 0.245 nan 8.310 nan 0.000 0.498 414 R N 1.055 121.442 120.500 -0.188 0.000 2.089 414 R HA 0.023 4.363 4.340 -0.000 0.000 0.222 414 R C 0.659 176.896 176.300 -0.104 0.000 1.151 414 R CA 1.164 57.201 56.100 -0.106 0.000 0.908 414 R CB -1.085 29.196 30.300 -0.032 0.000 0.813 414 R HN 0.091 nan 8.270 nan 0.000 0.440 415 T N 3.177 117.667 114.554 -0.106 0.000 3.781 415 T HA 0.119 4.469 4.350 -0.000 0.000 0.286 415 T C -0.122 174.496 174.700 -0.138 0.000 1.277 415 T CA -0.148 61.893 62.100 -0.098 0.000 1.136 415 T CB -0.023 68.804 68.868 -0.069 0.000 1.202 415 T HN 0.060 nan 8.240 nan 0.000 0.884 416 R N 3.086 123.506 120.500 -0.134 0.000 2.543 416 R HA 0.062 4.402 4.340 -0.000 0.000 0.348 416 R C 0.975 177.194 176.300 -0.135 0.000 0.981 416 R CA 0.453 56.462 56.100 -0.153 0.000 1.019 416 R CB 0.004 30.220 30.300 -0.141 0.000 0.944 416 R HN 0.620 nan 8.270 nan 0.000 0.425 417 K N 1.403 121.713 120.400 -0.149 0.000 2.493 417 K HA 0.088 4.408 4.320 -0.000 0.000 0.201 417 K C 1.190 177.711 176.600 -0.132 0.000 1.355 417 K CA 0.038 56.254 56.287 -0.119 0.000 0.953 417 K CB 0.385 32.825 32.500 -0.099 0.000 1.316 417 K HN 0.087 nan 8.250 nan 0.000 0.522 418 L N 1.126 122.250 121.223 -0.166 0.000 2.298 418 L HA 0.081 4.421 4.340 -0.000 0.000 0.209 418 L C 2.084 178.771 176.870 -0.305 0.000 1.084 418 L CA 0.992 55.726 54.840 -0.175 0.000 0.816 418 L CB -0.452 41.521 42.059 -0.142 0.000 0.967 418 L HN 0.019 nan 8.230 nan 0.000 0.460 419 R N 1.035 121.316 120.500 -0.365 0.000 2.168 419 R HA -0.231 4.109 4.340 -0.000 0.000 0.242 419 R C 0.483 176.330 176.300 -0.756 0.000 1.123 419 R CA 1.830 57.584 56.100 -0.576 0.000 0.928 419 R CB -1.446 28.631 30.300 -0.372 0.000 0.873 419 R HN 0.191 nan 8.270 nan 0.000 0.434 420 D N 1.339 121.506 120.400 -0.387 0.000 2.426 420 D HA -0.065 4.575 4.640 -0.000 0.000 0.271 420 D C -0.578 175.617 176.300 -0.174 0.000 1.376 420 D CA 0.275 54.133 54.000 -0.238 0.000 1.149 420 D CB -0.709 40.022 40.800 -0.116 0.000 1.118 420 D HN 0.186 nan 8.370 nan 0.000 0.529 421 F N 2.210 122.148 119.950 -0.020 0.000 2.433 421 F HA -0.153 4.374 4.527 -0.000 0.000 0.398 421 F C 1.962 177.754 175.800 -0.012 0.000 1.002 421 F CA -0.280 57.710 58.000 -0.015 0.000 1.053 421 F CB 0.202 39.194 39.000 -0.012 0.000 0.928 421 F HN 0.273 nan 8.300 nan 0.000 0.529 422 L N 1.609 122.920 121.223 0.147 0.000 2.447 422 L HA -0.139 4.201 4.340 -0.000 0.000 0.225 422 L C 1.010 177.938 176.870 0.095 0.000 1.148 422 L CA 1.099 55.991 54.840 0.086 0.000 0.808 422 L CB -0.482 41.610 42.059 0.055 0.000 0.928 422 L HN 0.664 nan 8.230 nan 0.000 0.448 423 D N 0.000 120.484 120.400 0.139 0.000 6.856 423 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 423 D CA 0.000 54.048 54.000 0.080 0.000 0.868 423 D CB 0.000 40.828 40.800 0.047 0.000 0.688 423 D HN 0.000 nan 8.370 nan 0.000 0.683