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 1jym_1_B DATA FIRST_RESID 63 DATA SEQUENCE DEIKIVKYPD PILRRRSEVT NFDDNLKRVV RKXFDIXYES KGIGLSAPQV DATA SEQUENCE NISKRIIVWN ALYEKRKEEN ERIFINPSIV EQSLVKLKLI EGCLSFGIEG DATA SEQUENCE KVERPSIVSI SYYDINGYKH LKILKGIHSR IFQHEFDHLN GTLFIDKXTQ DATA SEQUENCE VDKKKVRPKL NELIRDYKAT HSEEPLEHH 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 63 D HA 0.000 nan 4.640 nan 0.000 0.175 63 D C 0.000 176.304 176.300 0.007 0.000 2.045 63 D CA 0.000 54.005 54.000 0.009 0.000 0.868 63 D CB 0.000 40.809 40.800 0.015 0.000 0.688 64 E N 0.768 120.967 120.200 -0.001 0.000 2.313 64 E HA 0.352 4.702 4.350 -0.000 0.000 0.272 64 E C 0.346 176.945 176.600 -0.002 0.000 1.038 64 E CA -0.525 55.874 56.400 -0.001 0.000 0.863 64 E CB 2.158 31.855 29.700 -0.006 0.000 1.060 64 E HN -0.007 nan 8.360 nan 0.000 0.402 65 I N 2.287 122.859 120.570 0.004 0.000 3.806 65 I HA -0.003 4.167 4.170 -0.000 0.000 0.321 65 I C -0.192 175.924 176.117 -0.001 0.000 1.315 65 I CA 0.274 61.578 61.300 0.007 0.000 1.148 65 I CB 0.017 38.026 38.000 0.016 0.000 1.028 65 I HN 0.076 nan 8.210 nan 0.000 0.415 66 K N 1.774 122.169 120.400 -0.008 0.000 2.219 66 K HA 0.257 4.577 4.320 -0.000 0.000 0.280 66 K C -0.413 176.173 176.600 -0.024 0.000 1.104 66 K CA -0.484 55.796 56.287 -0.012 0.000 0.925 66 K CB 0.477 32.971 32.500 -0.011 0.000 1.261 66 K HN 0.159 nan 8.250 nan 0.000 0.445 67 I N 3.069 123.624 120.570 -0.025 0.000 2.575 67 I HA -0.027 4.142 4.170 -0.000 0.000 0.285 67 I C 0.135 176.228 176.117 -0.039 0.000 1.085 67 I CA -0.058 61.217 61.300 -0.042 0.000 1.403 67 I CB 0.984 38.961 38.000 -0.037 0.000 1.409 67 I HN 0.274 nan 8.210 nan 0.000 0.557 68 V N 4.922 124.801 119.914 -0.057 0.000 2.881 68 V HA 0.715 4.835 4.120 -0.000 0.000 0.316 68 V C -0.499 175.548 176.094 -0.079 0.000 1.070 68 V CA -0.808 61.463 62.300 -0.048 0.000 0.976 68 V CB 1.822 33.618 31.823 -0.045 0.000 1.038 68 V HN 0.569 nan 8.190 nan 0.000 0.446 69 K N 1.197 121.553 120.400 -0.074 0.000 2.280 69 K HA 0.333 4.653 4.320 -0.000 0.000 0.234 69 K C 0.553 177.025 176.600 -0.213 0.000 1.028 69 K CA -0.347 55.857 56.287 -0.138 0.000 0.882 69 K CB 1.322 33.786 32.500 -0.060 0.000 1.194 69 K HN 0.934 nan 8.250 nan 0.000 0.458 70 Y N 2.227 122.229 120.300 -0.497 0.000 1.967 70 Y HA -0.280 4.270 4.550 -0.000 0.000 0.255 70 Y C -0.907 174.813 175.900 -0.300 0.000 1.197 70 Y CA 2.211 60.000 58.100 -0.518 0.000 1.088 70 Y CB -1.011 37.162 38.460 -0.478 0.000 0.917 70 Y HN 0.424 nan 8.280 nan 0.000 0.497 71 P HA -0.011 nan 4.420 nan 0.000 0.245 71 P C -0.554 176.210 177.300 -0.893 0.000 1.212 71 P CA 0.737 63.206 63.100 -1.053 0.000 0.774 71 P CB -0.099 30.968 31.700 -1.054 0.000 0.999 72 D N 1.139 121.132 120.400 -0.678 0.000 2.487 72 D HA -0.025 4.614 4.640 -0.000 0.000 0.243 72 D C -1.385 174.759 176.300 -0.261 0.000 1.154 72 D CA -1.052 52.703 54.000 -0.409 0.000 0.876 72 D CB 1.055 41.769 40.800 -0.143 0.000 1.161 72 D HN 0.075 nan 8.370 nan 0.000 0.478 73 P HA 0.015 nan 4.420 nan 0.000 0.233 73 P C 1.590 178.852 177.300 -0.063 0.000 1.167 73 P CA 0.141 63.172 63.100 -0.115 0.000 0.770 73 P CB 0.371 32.029 31.700 -0.070 0.000 0.837 74 I N -0.925 119.615 120.570 -0.050 0.000 2.676 74 I HA -0.140 4.030 4.170 -0.000 0.000 0.259 74 I C 1.377 177.477 176.117 -0.029 0.000 1.194 74 I CA 0.882 62.163 61.300 -0.031 0.000 1.473 74 I CB -0.064 37.924 38.000 -0.021 0.000 1.096 74 I HN -0.104 nan 8.210 nan 0.000 0.443 75 L N 0.774 121.977 121.223 -0.033 0.000 2.465 75 L HA -0.036 4.303 4.340 -0.000 0.000 0.224 75 L C 2.052 178.935 176.870 0.022 0.000 1.145 75 L CA 1.278 56.123 54.840 0.008 0.000 0.834 75 L CB -0.734 41.334 42.059 0.015 0.000 0.944 75 L HN 0.126 nan 8.230 nan 0.000 0.451 76 R N -1.209 119.284 120.500 -0.012 0.000 2.397 76 R HA 0.231 4.571 4.340 -0.000 0.000 0.241 76 R C 0.537 176.821 176.300 -0.027 0.000 0.914 76 R CA -0.043 56.048 56.100 -0.016 0.000 1.071 76 R CB 0.131 30.417 30.300 -0.023 0.000 1.116 76 R HN 0.240 nan 8.270 nan 0.000 0.524 77 R N 0.900 121.384 120.500 -0.028 0.000 2.560 77 R HA 0.227 4.567 4.340 -0.000 0.000 0.270 77 R C 0.220 176.496 176.300 -0.040 0.000 1.074 77 R CA -0.321 55.761 56.100 -0.031 0.000 1.140 77 R CB 0.966 31.250 30.300 -0.026 0.000 1.073 77 R HN -0.160 nan 8.270 nan 0.000 0.527 78 R N 1.220 121.695 120.500 -0.042 0.000 2.202 78 R HA 0.155 4.494 4.340 -0.000 0.000 0.334 78 R C -0.761 175.511 176.300 -0.046 0.000 1.036 78 R CA -0.166 55.902 56.100 -0.054 0.000 0.878 78 R CB 0.838 31.107 30.300 -0.052 0.000 1.067 78 R HN 0.605 nan 8.270 nan 0.000 0.457 79 S N 2.985 118.654 115.700 -0.052 0.000 2.568 79 S HA 0.016 4.486 4.470 -0.000 0.000 0.282 79 S C -0.087 174.494 174.600 -0.032 0.000 1.338 79 S CA -0.214 57.962 58.200 -0.040 0.000 1.045 79 S CB 0.835 64.011 63.200 -0.040 0.000 0.873 79 S HN 0.541 nan 8.310 nan 0.000 0.516 80 E N 0.992 121.174 120.200 -0.030 0.000 2.319 80 E HA 0.228 4.578 4.350 -0.000 0.000 0.268 80 E C -0.526 176.052 176.600 -0.037 0.000 1.050 80 E CA -0.619 55.761 56.400 -0.034 0.000 0.878 80 E CB 0.920 30.596 29.700 -0.039 0.000 1.066 80 E HN 0.381 nan 8.360 nan 0.000 0.406 81 V N 2.312 122.200 119.914 -0.043 0.000 2.446 81 V HA -0.003 4.117 4.120 -0.000 0.000 0.276 81 V C 0.549 176.575 176.094 -0.112 0.000 1.030 81 V CA -0.138 62.131 62.300 -0.051 0.000 1.033 81 V CB 0.169 31.964 31.823 -0.047 0.000 0.993 81 V HN 0.612 nan 8.190 nan 0.000 0.477 82 T N 5.833 120.323 114.554 -0.105 0.000 2.908 82 T HA 0.052 4.401 4.350 -0.000 0.000 0.301 82 T C 0.937 175.478 174.700 -0.265 0.000 1.019 82 T CA 0.245 62.249 62.100 -0.160 0.000 1.152 82 T CB 0.317 69.129 68.868 -0.092 0.000 0.966 82 T HN 0.790 nan 8.240 nan 0.000 0.540 83 N N 1.571 120.011 118.700 -0.432 0.000 2.523 83 N HA 0.155 4.895 4.740 -0.000 0.000 0.209 83 N C -0.090 175.145 175.510 -0.458 0.000 1.039 83 N CA 0.417 53.103 53.050 -0.607 0.000 1.002 83 N CB -0.106 37.690 38.487 -1.152 0.000 1.270 83 N HN 0.480 nan 8.380 nan 0.000 0.481 84 F N 2.125 122.040 119.950 -0.058 0.000 2.468 84 F HA 0.218 4.744 4.527 -0.000 0.000 0.356 84 F C 0.288 176.053 175.800 -0.059 0.000 1.167 84 F CA -1.000 56.968 58.000 -0.055 0.000 1.135 84 F CB -0.299 38.679 39.000 -0.037 0.000 1.197 84 F HN -0.071 nan 8.300 nan 0.000 0.569 85 D N 1.917 122.346 120.400 0.047 0.000 3.008 85 D HA 0.118 4.758 4.640 -0.000 0.000 0.242 85 D C -0.559 175.740 176.300 -0.002 0.000 1.222 85 D CA 0.445 54.434 54.000 -0.018 0.000 0.883 85 D CB -0.118 40.627 40.800 -0.093 0.000 1.110 85 D HN 0.477 nan 8.370 nan 0.000 0.455 86 D N -0.751 119.672 120.400 0.039 0.000 2.655 86 D HA 0.218 4.858 4.640 -0.000 0.000 0.229 86 D C -0.646 175.674 176.300 0.033 0.000 1.229 86 D CA -0.686 53.328 54.000 0.023 0.000 0.807 86 D CB 0.847 41.655 40.800 0.013 0.000 1.514 86 D HN -0.176 nan 8.370 nan 0.000 0.444 87 N N 1.724 120.438 118.700 0.023 0.000 2.727 87 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 87 N C -0.556 174.972 175.510 0.031 0.000 1.048 87 N CA 0.698 53.763 53.050 0.023 0.000 0.714 87 N CB -0.840 37.656 38.487 0.015 0.000 0.959 87 N HN 0.484 nan 8.380 nan 0.000 0.544 88 L N -0.740 120.504 121.223 0.035 0.000 3.425 88 L HA 0.159 4.499 4.340 -0.000 0.000 0.330 88 L C 1.240 178.134 176.870 0.039 0.000 1.317 88 L CA -0.272 54.591 54.840 0.038 0.000 0.940 88 L CB 0.470 42.555 42.059 0.043 0.000 1.378 88 L HN -0.011 nan 8.230 nan 0.000 0.611 89 K N 0.392 120.818 120.400 0.043 0.000 2.296 89 K HA -0.034 4.286 4.320 -0.000 0.000 0.200 89 K C 1.905 178.546 176.600 0.069 0.000 1.048 89 K CA 0.639 56.960 56.287 0.057 0.000 0.966 89 K CB 0.102 32.634 32.500 0.054 0.000 0.754 89 K HN 0.419 nan 8.250 nan 0.000 0.466 90 R N 0.956 121.489 120.500 0.055 0.000 2.075 90 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 90 R C 2.096 178.429 176.300 0.055 0.000 1.126 90 R CA 1.120 57.254 56.100 0.057 0.000 0.963 90 R CB -1.280 29.046 30.300 0.043 0.000 0.858 90 R HN -0.128 nan 8.270 nan 0.000 0.435 91 V N 1.680 121.619 119.914 0.040 0.000 2.231 91 V HA -0.281 3.839 4.120 -0.000 0.000 0.250 91 V C 2.477 178.582 176.094 0.018 0.000 1.058 91 V CA 2.087 64.401 62.300 0.024 0.000 1.022 91 V CB -0.496 31.336 31.823 0.016 0.000 0.640 91 V HN 0.209 nan 8.190 nan 0.000 0.445 92 V N -0.719 119.215 119.914 0.033 0.000 2.407 92 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 92 V C 2.614 178.784 176.094 0.128 0.000 1.055 92 V CA 2.330 64.647 62.300 0.029 0.000 1.049 92 V CB -0.609 31.261 31.823 0.079 0.000 0.662 92 V HN 0.457 nan 8.190 nan 0.000 0.455 93 R N 0.556 121.159 120.500 0.172 0.000 2.073 93 R HA -0.035 4.305 4.340 -0.000 0.000 0.229 93 R C 1.323 177.734 176.300 0.186 0.000 1.120 93 R CA 0.972 57.213 56.100 0.236 0.000 0.967 93 R CB -0.137 30.258 30.300 0.159 0.000 0.862 93 R HN 0.476 nan 8.270 nan 0.000 0.436 97 D N 2.005 122.570 120.400 0.275 0.000 2.116 97 D HA -0.108 4.532 4.640 -0.000 0.000 0.193 97 D C 1.253 177.656 176.300 0.172 0.000 0.998 97 D CA 1.625 55.786 54.000 0.268 0.000 0.836 97 D CB -0.257 40.651 40.800 0.178 0.000 0.951 97 D HN 0.155 nan 8.370 nan 0.000 0.449 101 E N 0.575 120.916 120.200 0.236 0.000 2.358 101 E HA -0.005 4.345 4.350 -0.000 0.000 0.195 101 E C 0.760 177.427 176.600 0.112 0.000 1.010 101 E CA 1.087 57.579 56.400 0.154 0.000 0.856 101 E CB 0.058 29.829 29.700 0.117 0.000 0.795 101 E HN 0.226 nan 8.360 nan 0.000 0.504 102 S N 0.487 116.240 115.700 0.088 0.000 2.597 102 S HA 0.086 4.555 4.470 -0.000 0.000 0.224 102 S C 0.285 174.930 174.600 0.076 0.000 0.955 102 S CA -0.145 58.089 58.200 0.058 0.000 0.933 102 S CB 0.176 63.385 63.200 0.015 0.000 0.788 102 S HN 0.199 nan 8.310 nan 0.000 0.488 103 K N 0.897 121.386 120.400 0.148 0.000 3.150 103 K HA -0.146 4.174 4.320 -0.000 0.000 0.267 103 K C 0.068 176.797 176.600 0.216 0.000 1.028 103 K CA 0.404 56.848 56.287 0.261 0.000 0.753 103 K CB -1.512 31.104 32.500 0.193 0.000 1.288 103 K HN 0.551 nan 8.250 nan 0.000 0.473 104 G N 0.131 108.902 108.800 -0.048 0.000 2.533 104 G HA2 0.575 4.535 3.960 -0.000 0.000 0.304 104 G HA3 0.575 4.535 3.960 -0.000 0.000 0.304 104 G C 0.302 174.703 174.900 -0.832 0.000 1.263 104 G CA -0.713 44.163 45.100 -0.374 0.000 0.964 104 G HN 0.182 nan 8.290 nan 0.000 0.479 105 I N -0.117 119.995 120.570 -0.764 0.000 2.867 105 I HA 0.312 4.482 4.170 -0.000 0.000 0.265 105 I C 1.041 176.999 176.117 -0.265 0.000 1.162 105 I CA 0.536 61.451 61.300 -0.642 0.000 1.471 105 I CB 0.373 38.097 38.000 -0.460 0.000 1.123 105 I HN 0.524 nan 8.210 nan 0.000 0.440 106 G N 0.659 109.308 108.800 -0.251 0.000 2.612 106 G HA2 0.600 4.560 3.960 -0.000 0.000 0.298 106 G HA3 0.600 4.560 3.960 -0.000 0.000 0.298 106 G C -2.057 172.755 174.900 -0.146 0.000 1.336 106 G CA -0.344 44.678 45.100 -0.131 0.000 0.953 106 G HN 0.018 nan 8.290 nan 0.000 0.482 107 L N 1.040 122.199 121.223 -0.107 0.000 2.565 107 L HA 0.689 5.029 4.340 -0.000 0.000 0.261 107 L C 0.048 176.834 176.870 -0.140 0.000 0.932 107 L CA -0.394 54.346 54.840 -0.166 0.000 0.878 107 L CB 2.270 44.195 42.059 -0.223 0.000 1.333 107 L HN 0.863 nan 8.230 nan 0.000 0.409 108 S N 2.810 118.406 115.700 -0.174 0.000 2.664 108 S HA 0.811 5.281 4.470 -0.000 0.000 0.304 108 S C 0.957 175.467 174.600 -0.149 0.000 1.099 108 S CA -0.084 58.039 58.200 -0.129 0.000 1.003 108 S CB 1.751 64.892 63.200 -0.098 0.000 1.092 108 S HN 0.934 nan 8.310 nan 0.000 0.525 109 A N 0.988 123.749 122.820 -0.100 0.000 1.930 109 A HA 0.176 4.496 4.320 -0.000 0.000 0.217 109 A C -0.656 176.875 177.584 -0.089 0.000 1.175 109 A CA 1.188 53.172 52.037 -0.088 0.000 0.627 109 A CB -2.049 16.917 19.000 -0.056 0.000 0.815 109 A HN 0.719 nan 8.150 nan 0.000 0.443 110 P HA -0.164 nan 4.420 nan 0.000 0.219 110 P C 1.226 178.461 177.300 -0.108 0.000 1.146 110 P CA 1.169 64.222 63.100 -0.079 0.000 0.808 110 P CB -0.119 31.547 31.700 -0.058 0.000 0.779 111 Q N -0.750 118.946 119.800 -0.174 0.000 2.297 111 Q HA -0.017 4.323 4.340 -0.000 0.000 0.204 111 Q C 1.259 177.184 176.000 -0.125 0.000 0.962 111 Q CA 1.139 56.828 55.803 -0.190 0.000 0.879 111 Q CB -0.103 28.458 28.738 -0.294 0.000 0.947 111 Q HN 0.271 nan 8.270 nan 0.000 0.462 112 V N -2.317 117.534 119.914 -0.105 0.000 3.121 112 V HA 0.227 4.347 4.120 -0.000 0.000 0.344 112 V C 0.420 176.484 176.094 -0.051 0.000 1.390 112 V CA -0.114 62.143 62.300 -0.072 0.000 1.177 112 V CB -0.385 31.396 31.823 -0.071 0.000 1.163 112 V HN 0.458 nan 8.190 nan 0.000 0.484 113 N N 0.808 119.477 118.700 -0.051 0.000 2.815 113 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 113 N C -0.520 174.974 175.510 -0.027 0.000 1.114 113 N CA 0.684 53.715 53.050 -0.033 0.000 0.717 113 N CB -0.739 37.736 38.487 -0.020 0.000 1.074 113 N HN 0.716 nan 8.380 nan 0.000 0.555 114 I N 1.106 121.655 120.570 -0.035 0.000 2.382 114 I HA 0.100 4.270 4.170 -0.000 0.000 0.285 114 I C 0.883 176.981 176.117 -0.031 0.000 1.007 114 I CA -0.419 60.865 61.300 -0.028 0.000 1.142 114 I CB 1.697 39.680 38.000 -0.028 0.000 1.289 114 I HN -0.014 nan 8.210 nan 0.000 0.453 115 S N 4.903 120.588 115.700 -0.025 0.000 3.544 115 S HA 0.182 4.652 4.470 -0.000 0.000 0.227 115 S C 0.135 174.718 174.600 -0.028 0.000 1.387 115 S CA -0.085 58.099 58.200 -0.028 0.000 1.182 115 S CB -0.782 62.404 63.200 -0.023 0.000 1.243 115 S HN 0.346 nan 8.310 nan 0.000 0.467 116 K N 1.054 121.437 120.400 -0.028 0.000 2.267 116 K HA 0.406 4.726 4.320 -0.000 0.000 0.246 116 K C 0.015 176.606 176.600 -0.014 0.000 0.954 116 K CA -0.716 55.556 56.287 -0.025 0.000 0.824 116 K CB 0.772 33.257 32.500 -0.025 0.000 1.167 116 K HN 0.060 nan 8.250 nan 0.000 0.431 117 R N 2.783 123.284 120.500 0.001 0.000 4.154 117 R HA 0.209 4.549 4.340 -0.000 0.000 0.186 117 R C -0.334 176.009 176.300 0.070 0.000 1.750 117 R CA 0.225 56.347 56.100 0.037 0.000 1.431 117 R CB -0.867 29.473 30.300 0.067 0.000 1.383 117 R HN 0.409 nan 8.270 nan 0.000 0.788 118 I N 1.598 122.193 120.570 0.042 0.000 2.569 118 I HA 0.474 4.644 4.170 -0.000 0.000 0.296 118 I C -0.034 176.110 176.117 0.045 0.000 1.028 118 I CA -0.947 60.386 61.300 0.054 0.000 1.082 118 I CB 2.189 40.196 38.000 0.011 0.000 1.264 118 I HN 0.124 nan 8.210 nan 0.000 0.429 119 I N 5.970 126.600 120.570 0.100 0.000 2.569 119 I HA 0.479 4.649 4.170 -0.000 0.000 0.290 119 I C -0.941 175.267 176.117 0.151 0.000 1.088 119 I CA -0.828 60.545 61.300 0.122 0.000 1.047 119 I CB 2.462 40.569 38.000 0.178 0.000 1.237 119 I HN 0.355 nan 8.210 nan 0.000 0.421 120 V N 3.338 123.282 119.914 0.051 0.000 2.925 120 V HA 0.847 4.966 4.120 -0.000 0.000 0.311 120 V C -1.658 174.545 176.094 0.181 0.000 1.104 120 V CA -0.477 61.804 62.300 -0.032 0.000 0.954 120 V CB 1.783 33.199 31.823 -0.680 0.000 1.022 120 V HN 0.955 nan 8.190 nan 0.000 0.427 121 W N 2.605 124.012 121.300 0.178 0.000 3.066 121 W HA 0.831 5.491 4.660 -0.000 0.000 0.330 121 W C -1.954 174.740 176.519 0.291 0.000 1.253 121 W CA -0.863 56.583 57.345 0.169 0.000 1.187 121 W CB 1.477 30.979 29.460 0.069 0.000 1.434 121 W HN 0.830 nan 8.180 nan 0.000 0.572 122 N N 1.187 120.205 118.700 0.531 0.000 2.500 122 N HA 0.475 5.215 4.740 -0.000 0.000 0.291 122 N C -0.297 175.469 175.510 0.426 0.000 1.092 122 N CA 0.040 53.346 53.050 0.427 0.000 0.890 122 N CB 2.068 40.789 38.487 0.390 0.000 1.466 122 N HN 0.878 nan 8.380 nan 0.000 0.507 123 A N 3.399 126.469 122.820 0.416 0.000 2.259 123 A HA 0.300 4.620 4.320 -0.000 0.000 0.208 123 A C 0.070 177.818 177.584 0.274 0.000 1.201 123 A CA 0.392 52.590 52.037 0.269 0.000 0.824 123 A CB -0.335 18.734 19.000 0.116 0.000 0.838 123 A HN 0.601 nan 8.150 nan 0.000 0.485 124 L N -0.001 121.416 121.223 0.323 0.000 2.492 124 L HA 0.236 4.576 4.340 -0.000 0.000 0.259 124 L C -0.078 176.962 176.870 0.284 0.000 1.229 124 L CA -0.599 54.381 54.840 0.233 0.000 0.903 124 L CB 0.874 43.019 42.059 0.143 0.000 1.114 124 L HN 0.529 nan 8.230 nan 0.000 0.494 125 Y N -1.739 118.658 120.300 0.161 0.000 2.458 125 Y HA 0.318 4.868 4.550 -0.000 0.000 0.256 125 Y C 1.347 177.346 175.900 0.166 0.000 1.159 125 Y CA -0.615 57.632 58.100 0.244 0.000 1.261 125 Y CB -0.219 38.422 38.460 0.301 0.000 1.119 125 Y HN 0.335 nan 8.280 nan 0.000 0.524 126 E N 1.387 121.370 120.200 -0.362 0.000 2.427 126 E HA 0.028 4.378 4.350 -0.000 0.000 0.196 126 E C -0.099 176.436 176.600 -0.109 0.000 1.028 126 E CA 0.580 56.813 56.400 -0.278 0.000 0.864 126 E CB 0.110 29.632 29.700 -0.297 0.000 0.813 126 E HN 0.380 nan 8.360 nan 0.000 0.514 127 K N 1.407 121.774 120.400 -0.056 0.000 2.701 127 K HA 0.256 4.576 4.320 -0.000 0.000 0.212 127 K C -1.135 175.453 176.600 -0.020 0.000 1.035 127 K CA -0.290 55.974 56.287 -0.039 0.000 1.048 127 K CB 1.236 33.722 32.500 -0.024 0.000 1.234 127 K HN -0.073 nan 8.250 nan 0.000 0.540 128 R N 2.399 122.847 120.500 -0.086 0.000 2.458 128 R HA 0.118 4.458 4.340 -0.000 0.000 0.303 128 R C -0.213 176.006 176.300 -0.135 0.000 1.013 128 R CA 0.241 56.235 56.100 -0.177 0.000 1.026 128 R CB 0.213 30.133 30.300 -0.633 0.000 0.948 128 R HN 0.172 nan 8.270 nan 0.000 0.417 129 K N 3.439 123.799 120.400 -0.066 0.000 2.482 129 K HA 0.161 4.481 4.320 -0.000 0.000 0.251 129 K C -0.662 175.895 176.600 -0.071 0.000 0.936 129 K CA -0.782 55.469 56.287 -0.060 0.000 0.791 129 K CB 2.536 35.026 32.500 -0.018 0.000 1.213 129 K HN 0.578 nan 8.250 nan 0.000 0.428 130 E N 1.627 121.774 120.200 -0.089 0.000 2.404 130 E HA 0.005 4.355 4.350 -0.000 0.000 0.261 130 E C -0.351 176.211 176.600 -0.064 0.000 1.074 130 E CA -0.197 56.144 56.400 -0.099 0.000 0.917 130 E CB 0.305 29.956 29.700 -0.083 0.000 0.965 130 E HN 0.550 nan 8.360 nan 0.000 0.433 131 E N -0.177 119.983 120.200 -0.067 0.000 3.547 131 E HA -0.345 4.005 4.350 -0.000 0.000 0.300 131 E C 0.503 177.091 176.600 -0.021 0.000 0.857 131 E CA 1.024 57.401 56.400 -0.039 0.000 1.039 131 E CB -1.158 28.529 29.700 -0.022 0.000 1.524 131 E HN 0.650 nan 8.360 nan 0.000 0.457 132 N N 0.053 118.742 118.700 -0.017 0.000 2.250 132 N HA 0.003 4.743 4.740 -0.000 0.000 0.190 132 N C -0.187 175.342 175.510 0.033 0.000 1.116 132 N CA -0.073 52.996 53.050 0.031 0.000 0.881 132 N CB 0.564 39.085 38.487 0.057 0.000 1.006 132 N HN 0.176 nan 8.380 nan 0.000 0.491 133 E N 1.209 121.384 120.200 -0.042 0.000 2.398 133 E HA 0.116 4.466 4.350 -0.000 0.000 0.263 133 E C -0.312 176.263 176.600 -0.041 0.000 1.046 133 E CA 0.218 56.583 56.400 -0.059 0.000 0.908 133 E CB 0.801 30.254 29.700 -0.411 0.000 0.963 133 E HN 0.115 nan 8.360 nan 0.000 0.431 134 R N 2.374 122.835 120.500 -0.064 0.000 2.637 134 R HA 0.569 4.908 4.340 -0.000 0.000 0.291 134 R C -0.375 175.851 176.300 -0.123 0.000 0.963 134 R CA -0.679 55.249 56.100 -0.286 0.000 0.901 134 R CB 1.275 31.102 30.300 -0.788 0.000 1.160 134 R HN 0.478 nan 8.270 nan 0.000 0.457 135 I N 2.494 122.892 120.570 -0.287 0.000 2.582 135 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 135 I C -1.144 174.713 176.117 -0.434 0.000 1.066 135 I CA -0.784 60.436 61.300 -0.133 0.000 1.053 135 I CB 1.744 39.731 38.000 -0.021 0.000 1.241 135 I HN 0.428 nan 8.210 nan 0.000 0.421 136 F N 6.614 126.534 119.950 -0.049 0.000 2.716 136 F HA 0.426 4.953 4.527 -0.000 0.000 0.354 136 F C -0.309 175.585 175.800 0.157 0.000 1.168 136 F CA -0.379 57.610 58.000 -0.018 0.000 1.045 136 F CB 1.179 40.151 39.000 -0.046 0.000 1.311 136 F HN 0.137 nan 8.300 nan 0.000 0.477 137 I N 3.755 124.538 120.570 0.355 0.000 2.440 137 I HA 0.263 4.433 4.170 -0.000 0.000 0.294 137 I C 0.468 176.840 176.117 0.425 0.000 0.995 137 I CA -0.329 61.151 61.300 0.300 0.000 1.306 137 I CB 0.512 38.628 38.000 0.194 0.000 1.407 137 I HN 0.457 nan 8.210 nan 0.000 0.501 138 N N 3.780 122.672 118.700 0.320 0.000 2.686 138 N HA -0.162 4.578 4.740 -0.000 0.000 0.261 138 N C -2.446 173.327 175.510 0.439 0.000 1.001 138 N CA 0.209 53.467 53.050 0.346 0.000 0.764 138 N CB -1.264 37.403 38.487 0.300 0.000 0.898 138 N HN 0.330 nan 8.380 nan 0.000 0.544 139 P HA 0.428 nan 4.420 nan 0.000 0.279 139 P C -0.188 177.325 177.300 0.353 0.000 1.276 139 P CA -0.320 63.040 63.100 0.434 0.000 0.801 139 P CB 1.101 33.099 31.700 0.497 0.000 1.127 140 S N -0.950 114.861 115.700 0.185 0.000 2.588 140 S HA 0.591 5.061 4.470 -0.000 0.000 0.269 140 S C -1.593 172.951 174.600 -0.093 0.000 1.157 140 S CA -0.652 57.589 58.200 0.068 0.000 0.824 140 S CB 0.491 63.777 63.200 0.144 0.000 1.126 140 S HN 0.218 nan 8.310 nan 0.000 0.464 141 I N 3.476 123.973 120.570 -0.122 0.000 2.355 141 I HA 0.308 4.478 4.170 -0.000 0.000 0.288 141 I C 1.098 177.206 176.117 -0.015 0.000 0.999 141 I CA -0.431 60.810 61.300 -0.098 0.000 1.163 141 I CB 1.804 39.740 38.000 -0.106 0.000 1.316 141 I HN 0.591 nan 8.210 nan 0.000 0.454 142 V N 3.662 123.565 119.914 -0.017 0.000 2.992 142 V HA 0.314 4.434 4.120 -0.000 0.000 0.250 142 V C 0.592 176.687 176.094 0.003 0.000 1.090 142 V CA 1.276 63.578 62.300 0.004 0.000 1.101 142 V CB 0.182 32.008 31.823 0.005 0.000 0.743 142 V HN 0.717 nan 8.190 nan 0.000 0.468 143 E N 0.219 120.413 120.200 -0.010 0.000 2.407 143 E HA 0.459 4.809 4.350 -0.000 0.000 0.279 143 E C -1.607 174.985 176.600 -0.013 0.000 1.012 143 E CA -0.401 55.996 56.400 -0.005 0.000 0.800 143 E CB 2.259 31.955 29.700 -0.006 0.000 1.276 143 E HN 0.755 nan 8.360 nan 0.000 0.452 144 Q N -0.668 119.130 119.800 -0.003 0.000 2.456 144 Q HA 0.650 4.990 4.340 -0.000 0.000 0.283 144 Q C -0.349 175.650 176.000 -0.001 0.000 1.084 144 Q CA -0.927 54.873 55.803 -0.004 0.000 0.801 144 Q CB 1.932 30.676 28.738 0.010 0.000 1.434 144 Q HN 0.334 nan 8.270 nan 0.000 0.419 145 S N 0.341 116.039 115.700 -0.002 0.000 2.584 145 S HA 0.088 4.558 4.470 -0.000 0.000 0.270 145 S C 0.535 175.136 174.600 0.002 0.000 1.346 145 S CA -0.466 57.733 58.200 -0.001 0.000 1.018 145 S CB 0.418 63.617 63.200 -0.001 0.000 0.899 145 S HN 0.618 nan 8.310 nan 0.000 0.542 146 L N 3.778 125.002 121.223 0.002 0.000 2.168 146 L HA 0.334 4.674 4.340 -0.000 0.000 0.203 146 L C 0.595 177.466 176.870 0.002 0.000 1.078 146 L CA 1.015 55.857 54.840 0.003 0.000 0.780 146 L CB -0.908 41.152 42.059 0.002 0.000 0.939 146 L HN 0.585 nan 8.230 nan 0.000 0.451 147 V N 1.557 121.472 119.914 0.001 0.000 2.599 147 V HA 0.003 4.123 4.120 -0.000 0.000 0.300 147 V C 0.523 176.618 176.094 0.001 0.000 1.034 147 V CA 0.111 62.412 62.300 0.001 0.000 1.115 147 V CB 0.027 31.851 31.823 0.001 0.000 0.934 147 V HN 0.277 nan 8.190 nan 0.000 0.485 148 K N 4.072 124.473 120.400 0.000 0.000 2.313 148 K HA 0.881 5.201 4.320 -0.000 0.000 0.235 148 K C -1.519 175.081 176.600 -0.001 0.000 1.035 148 K CA -1.091 55.197 56.287 0.000 0.000 0.868 148 K CB 1.798 34.298 32.500 -0.000 0.000 1.232 148 K HN 0.294 nan 8.250 nan 0.000 0.459 149 L N 1.196 122.418 121.223 -0.002 0.000 2.588 149 L HA 0.249 4.589 4.340 -0.000 0.000 0.263 149 L C -1.651 175.217 176.870 -0.004 0.000 0.935 149 L CA -0.301 54.538 54.840 -0.003 0.000 0.891 149 L CB 2.038 44.095 42.059 -0.002 0.000 1.318 149 L HN 0.472 nan 8.230 nan 0.000 0.409 150 K N 5.526 125.922 120.400 -0.006 0.000 2.250 150 K HA 0.600 4.920 4.320 -0.000 0.000 0.280 150 K C -1.022 175.574 176.600 -0.006 0.000 1.098 150 K CA -0.196 56.087 56.287 -0.008 0.000 0.916 150 K CB 0.524 33.017 32.500 -0.013 0.000 1.209 150 K HN 0.461 nan 8.250 nan 0.000 0.461 151 L N 3.891 125.112 121.223 -0.002 0.000 2.330 151 L HA 0.526 4.866 4.340 -0.000 0.000 0.271 151 L C 0.277 177.151 176.870 0.006 0.000 1.013 151 L CA -1.294 53.545 54.840 -0.003 0.000 0.816 151 L CB 1.510 43.562 42.059 -0.011 0.000 1.287 151 L HN 0.393 nan 8.230 nan 0.000 0.435 152 I N 1.187 121.760 120.570 0.005 0.000 2.588 152 I HA 0.115 4.285 4.170 -0.000 0.000 0.283 152 I C 0.169 176.302 176.117 0.026 0.000 1.119 152 I CA 0.290 61.601 61.300 0.018 0.000 1.419 152 I CB 0.480 38.487 38.000 0.011 0.000 1.394 152 I HN 0.634 nan 8.210 nan 0.000 0.562 153 E N 2.644 122.893 120.200 0.082 0.000 2.423 153 E HA 0.805 5.154 4.350 -0.000 0.000 0.269 153 E C -0.517 176.155 176.600 0.119 0.000 0.948 153 E CA -0.953 55.488 56.400 0.069 0.000 0.802 153 E CB 2.489 32.308 29.700 0.199 0.000 1.339 153 E HN 0.751 nan 8.360 nan 0.000 0.445 154 G N -0.452 108.287 108.800 -0.102 0.000 2.677 154 G HA2 0.526 4.486 3.960 -0.000 0.000 0.291 154 G HA3 0.526 4.486 3.960 -0.000 0.000 0.291 154 G C -1.764 172.861 174.900 -0.457 0.000 1.435 154 G CA -0.423 44.609 45.100 -0.113 0.000 0.826 154 G HN 0.580 nan 8.290 nan 0.000 0.491 155 C N 1.412 120.537 119.300 -0.291 0.000 2.880 155 C HA 0.558 5.018 4.460 -0.000 0.000 0.320 155 C C 0.814 175.858 174.990 0.091 0.000 1.176 155 C CA -0.618 58.311 59.018 -0.148 0.000 1.390 155 C CB 0.808 28.487 27.740 -0.101 0.000 1.846 155 C HN 0.678 nan 8.230 nan 0.000 0.478 156 L N 3.768 125.000 121.223 0.015 0.000 2.549 156 L HA 0.118 4.458 4.340 -0.000 0.000 0.229 156 L C 2.059 178.933 176.870 0.006 0.000 1.158 156 L CA 1.389 56.230 54.840 0.001 0.000 0.842 156 L CB -0.456 41.567 42.059 -0.061 0.000 0.952 156 L HN 0.836 nan 8.230 nan 0.000 0.452 157 S N -0.808 114.900 115.700 0.014 0.000 2.618 157 S HA 0.328 4.798 4.470 -0.000 0.000 0.242 157 S C -0.323 174.018 174.600 -0.431 0.000 0.972 157 S CA -0.182 57.907 58.200 -0.184 0.000 1.004 157 S CB -0.409 62.643 63.200 -0.247 0.000 0.778 157 S HN 0.144 nan 8.310 nan 0.000 0.459 158 F N -0.443 119.563 119.950 0.093 0.000 2.767 158 F HA 0.339 4.866 4.527 -0.000 0.000 0.341 158 F C 0.739 176.589 175.800 0.084 0.000 1.192 158 F CA -1.048 57.020 58.000 0.114 0.000 1.127 158 F CB 0.846 39.962 39.000 0.195 0.000 1.388 158 F HN 0.034 nan 8.300 nan 0.000 0.574 159 G N 3.070 112.008 108.800 0.229 0.000 3.302 159 G HA2 0.265 4.225 3.960 -0.000 0.000 0.220 159 G HA3 0.265 4.225 3.960 -0.000 0.000 0.220 159 G C -0.065 174.932 174.900 0.161 0.000 1.297 159 G CA 0.581 45.777 45.100 0.160 0.000 1.213 159 G HN 0.346 nan 8.290 nan 0.000 0.508 160 I N -0.505 120.200 120.570 0.225 0.000 2.693 160 I HA 0.513 4.683 4.170 -0.000 0.000 0.303 160 I C -0.113 176.100 176.117 0.161 0.000 1.025 160 I CA -0.946 60.442 61.300 0.146 0.000 1.086 160 I CB 2.365 40.424 38.000 0.098 0.000 1.268 160 I HN 0.325 nan 8.210 nan 0.000 0.440 161 E N 3.272 123.518 120.200 0.076 0.000 2.413 161 E HA 0.861 5.211 4.350 -0.000 0.000 0.277 161 E C -1.186 175.411 176.600 -0.005 0.000 0.958 161 E CA -0.946 55.520 56.400 0.109 0.000 0.779 161 E CB 2.540 32.292 29.700 0.087 0.000 1.278 161 E HN 0.735 nan 8.360 nan 0.000 0.456 162 G N 1.147 109.956 108.800 0.015 0.000 2.495 162 G HA2 0.305 4.265 3.960 -0.000 0.000 0.294 162 G HA3 0.305 4.265 3.960 -0.000 0.000 0.294 162 G C -1.556 173.330 174.900 -0.022 0.000 1.397 162 G CA -1.001 44.061 45.100 -0.064 0.000 0.790 162 G HN 0.395 nan 8.290 nan 0.000 0.486 163 K N -0.427 119.944 120.400 -0.048 0.000 2.143 163 K HA 0.637 4.957 4.320 -0.000 0.000 0.272 163 K C -0.968 175.608 176.600 -0.040 0.000 1.001 163 K CA -0.535 55.736 56.287 -0.026 0.000 0.915 163 K CB 2.091 34.573 32.500 -0.029 0.000 1.047 163 K HN 0.210 nan 8.250 nan 0.000 0.458 164 V N 2.516 122.426 119.914 -0.006 0.000 2.532 164 V HA 0.082 4.202 4.120 -0.000 0.000 0.294 164 V C -0.518 175.576 176.094 -0.001 0.000 1.036 164 V CA -0.855 61.441 62.300 -0.008 0.000 0.876 164 V CB 1.539 33.390 31.823 0.046 0.000 1.012 164 V HN 0.777 nan 8.190 nan 0.000 0.432 165 E N 6.115 126.307 120.200 -0.014 0.000 2.166 165 E HA 0.366 4.716 4.350 -0.000 0.000 0.279 165 E C -0.526 176.073 176.600 -0.002 0.000 1.095 165 E CA -0.314 56.081 56.400 -0.009 0.000 0.888 165 E CB 0.536 30.228 29.700 -0.014 0.000 1.041 165 E HN 0.581 nan 8.360 nan 0.000 0.414 166 R N 4.381 124.883 120.500 0.004 0.000 2.795 166 R HA 0.432 4.772 4.340 -0.000 0.000 0.275 166 R C -2.587 173.718 176.300 0.008 0.000 0.981 166 R CA -2.373 53.733 56.100 0.010 0.000 0.917 166 R CB 1.439 31.750 30.300 0.018 0.000 1.202 166 R HN 0.403 nan 8.270 nan 0.000 0.469 167 P HA -0.042 nan 4.420 nan 0.000 0.269 167 P C 0.307 177.610 177.300 0.005 0.000 1.217 167 P CA 0.211 63.316 63.100 0.008 0.000 0.783 167 P CB 0.745 32.452 31.700 0.011 0.000 0.898 168 S N 0.792 116.494 115.700 0.002 0.000 2.377 168 S HA 0.014 4.484 4.470 -0.000 0.000 0.223 168 S C 0.763 175.363 174.600 -0.000 0.000 1.030 168 S CA 0.899 59.100 58.200 0.001 0.000 0.970 168 S CB -0.257 62.944 63.200 0.003 0.000 0.830 168 S HN 0.268 nan 8.310 nan 0.000 0.473 169 I N 0.867 121.435 120.570 -0.004 0.000 2.785 169 I HA 0.478 4.648 4.170 -0.000 0.000 0.302 169 I C -1.231 174.871 176.117 -0.025 0.000 1.069 169 I CA -0.782 60.510 61.300 -0.013 0.000 1.045 169 I CB 2.359 40.354 38.000 -0.009 0.000 1.236 169 I HN 0.044 nan 8.210 nan 0.000 0.429 170 V N 0.575 120.456 119.914 -0.054 0.000 2.808 170 V HA 0.611 4.731 4.120 -0.000 0.000 0.308 170 V C -0.423 175.607 176.094 -0.107 0.000 1.099 170 V CA -0.722 61.531 62.300 -0.078 0.000 0.920 170 V CB 1.418 33.177 31.823 -0.107 0.000 1.014 170 V HN 0.602 nan 8.190 nan 0.000 0.425 171 S N 4.708 120.360 115.700 -0.081 0.000 2.513 171 S HA 0.761 5.231 4.470 -0.000 0.000 0.276 171 S C -0.254 174.283 174.600 -0.105 0.000 1.254 171 S CA -0.389 57.767 58.200 -0.073 0.000 1.053 171 S CB 0.352 63.530 63.200 -0.036 0.000 0.958 171 S HN 0.577 nan 8.310 nan 0.000 0.491 172 I N 2.266 122.777 120.570 -0.099 0.000 3.002 172 I HA 0.640 4.810 4.170 -0.000 0.000 0.310 172 I C 0.053 176.205 176.117 0.058 0.000 1.087 172 I CA -0.816 60.425 61.300 -0.098 0.000 1.017 172 I CB 1.868 39.705 38.000 -0.272 0.000 1.226 172 I HN 0.691 nan 8.210 nan 0.000 0.443 173 S N 2.635 118.417 115.700 0.136 0.000 2.537 173 S HA 0.878 5.348 4.470 -0.000 0.000 0.270 173 S C -1.211 173.544 174.600 0.257 0.000 1.142 173 S CA -0.515 57.756 58.200 0.118 0.000 0.870 173 S CB 2.566 65.766 63.200 0.001 0.000 1.112 173 S HN 0.790 nan 8.310 nan 0.000 0.466 174 Y N -1.180 119.040 120.300 -0.133 0.000 2.940 174 Y HA 0.793 5.343 4.550 -0.000 0.000 0.310 174 Y C -2.261 173.318 175.900 -0.536 0.000 1.629 174 Y CA -1.731 56.310 58.100 -0.098 0.000 1.094 174 Y CB 0.205 38.800 38.460 0.226 0.000 2.429 174 Y HN 0.703 nan 8.280 nan 0.000 0.392 175 Y N 0.770 121.111 120.300 0.069 0.000 2.571 175 Y HA 0.440 4.990 4.550 -0.000 0.000 0.341 175 Y C -0.469 175.381 175.900 -0.083 0.000 1.076 175 Y CA -1.067 56.939 58.100 -0.158 0.000 1.029 175 Y CB 1.610 40.038 38.460 -0.054 0.000 1.308 175 Y HN 0.729 nan 8.280 nan 0.000 0.461 176 D N 0.407 120.733 120.400 -0.123 0.000 2.360 176 D HA 0.078 4.718 4.640 -0.000 0.000 0.289 176 D C 0.826 177.122 176.300 -0.007 0.000 1.183 176 D CA -0.077 53.884 54.000 -0.066 0.000 1.082 176 D CB 0.318 41.049 40.800 -0.115 0.000 1.146 176 D HN 0.418 nan 8.370 nan 0.000 0.545 177 I N -0.737 119.824 120.570 -0.015 0.000 3.428 177 I HA 0.014 4.184 4.170 -0.000 0.000 0.286 177 I C 0.640 176.723 176.117 -0.056 0.000 1.287 177 I CA 0.641 61.935 61.300 -0.010 0.000 1.396 177 I CB -0.568 37.441 38.000 0.015 0.000 1.062 177 I HN 0.253 nan 8.210 nan 0.000 0.471 178 N N -0.478 118.144 118.700 -0.130 0.000 2.273 178 N HA 0.314 5.054 4.740 -0.000 0.000 0.192 178 N C 1.018 176.283 175.510 -0.409 0.000 1.132 178 N CA 0.652 53.542 53.050 -0.266 0.000 0.887 178 N CB 0.934 39.219 38.487 -0.338 0.000 1.048 178 N HN 0.161 nan 8.380 nan 0.000 0.490 179 G N -0.211 108.409 108.800 -0.299 0.000 2.143 179 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.175 179 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.175 179 G C -0.978 173.942 174.900 0.033 0.000 1.004 179 G CA -0.640 44.356 45.100 -0.174 0.000 0.671 179 G HN 0.150 nan 8.290 nan 0.000 0.512 180 Y N 1.008 121.402 120.300 0.155 0.000 2.365 180 Y HA 0.497 5.047 4.550 -0.000 0.000 0.340 180 Y C 0.926 176.866 175.900 0.067 0.000 1.016 180 Y CA -1.216 56.975 58.100 0.152 0.000 1.196 180 Y CB 0.982 39.541 38.460 0.166 0.000 1.167 180 Y HN 0.178 nan 8.280 nan 0.000 0.509 181 K N 4.483 125.006 120.400 0.205 0.000 2.383 181 K HA 0.127 4.447 4.320 -0.000 0.000 0.286 181 K C -0.736 175.833 176.600 -0.052 0.000 1.051 181 K CA 0.105 56.253 56.287 -0.232 0.000 0.974 181 K CB 0.174 32.561 32.500 -0.188 0.000 0.968 181 K HN 0.781 nan 8.250 nan 0.000 0.475 182 H N 2.660 121.365 119.070 -0.608 0.000 2.710 182 H HA 0.458 5.013 4.556 -0.000 0.000 0.361 182 H C -1.052 174.050 175.328 -0.376 0.000 1.175 182 H CA -1.370 54.369 56.048 -0.516 0.000 1.206 182 H CB 1.506 30.811 29.762 -0.761 0.000 1.750 182 H HN 0.223 nan 8.280 nan 0.000 0.553 183 L N 1.459 122.656 121.223 -0.044 0.000 2.408 183 L HA 0.428 4.768 4.340 -0.000 0.000 0.268 183 L C -0.688 176.235 176.870 0.088 0.000 0.986 183 L CA -0.296 54.553 54.840 0.014 0.000 0.820 183 L CB 1.877 43.923 42.059 -0.022 0.000 1.303 183 L HN 0.564 nan 8.230 nan 0.000 0.411 184 K N 2.352 122.826 120.400 0.124 0.000 2.551 184 K HA 0.623 4.943 4.320 -0.000 0.000 0.269 184 K C -1.690 174.929 176.600 0.032 0.000 0.949 184 K CA -0.745 55.612 56.287 0.118 0.000 0.849 184 K CB 2.164 34.822 32.500 0.264 0.000 1.411 184 K HN 0.285 nan 8.250 nan 0.000 0.432 185 I N 3.751 124.330 120.570 0.014 0.000 2.321 185 I HA 0.318 4.487 4.170 -0.000 0.000 0.291 185 I C -0.398 175.705 176.117 -0.024 0.000 0.998 185 I CA -0.501 60.787 61.300 -0.020 0.000 1.227 185 I CB 0.996 38.989 38.000 -0.011 0.000 1.368 185 I HN 0.472 nan 8.210 nan 0.000 0.466 186 L N 7.755 128.938 121.223 -0.066 0.000 2.295 186 L HA 0.479 4.819 4.340 -0.000 0.000 0.285 186 L C 0.122 176.992 176.870 -0.001 0.000 1.035 186 L CA -0.661 54.159 54.840 -0.033 0.000 0.806 186 L CB 1.042 43.029 42.059 -0.120 0.000 1.214 186 L HN 0.544 nan 8.230 nan 0.000 0.426 187 K N 2.760 123.191 120.400 0.051 0.000 2.613 187 K HA 0.758 5.078 4.320 -0.000 0.000 0.248 187 K C -0.205 176.456 176.600 0.103 0.000 0.959 187 K CA -0.364 55.956 56.287 0.055 0.000 0.855 187 K CB 2.169 34.688 32.500 0.032 0.000 1.143 187 K HN 0.743 nan 8.250 nan 0.000 0.437 188 G N 2.795 111.638 108.800 0.071 0.000 2.541 188 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.208 188 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.208 188 G C 0.404 175.309 174.900 0.008 0.000 1.191 188 G CA -0.212 44.924 45.100 0.060 0.000 1.217 188 G HN 0.568 nan 8.290 nan 0.000 0.566 189 I N 1.362 121.917 120.570 -0.025 0.000 2.361 189 I HA -0.099 4.071 4.170 -0.000 0.000 0.251 189 I C 2.468 178.397 176.117 -0.313 0.000 1.133 189 I CA 1.874 63.068 61.300 -0.177 0.000 1.413 189 I CB -0.203 37.670 38.000 -0.210 0.000 1.073 189 I HN 0.545 nan 8.210 nan 0.000 0.424 190 H N -1.095 117.940 119.070 -0.059 0.000 2.395 190 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 190 H C 2.476 177.655 175.328 -0.248 0.000 1.070 190 H CA 1.520 57.523 56.048 -0.075 0.000 1.356 190 H CB -0.126 29.823 29.762 0.312 0.000 1.401 190 H HN 0.350 nan 8.280 nan 0.000 0.524 191 S N 0.479 116.174 115.700 -0.009 0.000 2.461 191 S HA -0.080 4.390 4.470 -0.000 0.000 0.228 191 S C 2.189 176.747 174.600 -0.068 0.000 1.005 191 S CA 0.431 58.607 58.200 -0.041 0.000 0.942 191 S CB 0.215 63.408 63.200 -0.013 0.000 0.776 191 S HN 0.098 nan 8.310 nan 0.000 0.514 192 R N 1.403 121.821 120.500 -0.137 0.000 2.055 192 R HA 0.307 4.647 4.340 -0.000 0.000 0.226 192 R C 2.061 178.229 176.300 -0.220 0.000 1.135 192 R CA 1.670 57.687 56.100 -0.139 0.000 0.959 192 R CB -1.139 29.073 30.300 -0.146 0.000 0.854 192 R HN 0.542 nan 8.270 nan 0.000 0.431 193 I N -0.041 120.258 120.570 -0.451 0.000 2.127 193 I HA -0.277 3.893 4.170 -0.000 0.000 0.241 193 I C 2.065 177.910 176.117 -0.454 0.000 1.075 193 I CA 1.505 62.452 61.300 -0.588 0.000 1.334 193 I CB -0.450 36.909 38.000 -1.069 0.000 1.040 193 I HN 0.091 nan 8.210 nan 0.000 0.405 194 F N 1.688 121.188 119.950 -0.751 0.000 2.043 194 F HA -0.363 4.164 4.527 -0.000 0.000 0.297 194 F C 2.726 178.460 175.800 -0.110 0.000 1.118 194 F CA 2.111 59.874 58.000 -0.395 0.000 1.202 194 F CB -0.494 38.281 39.000 -0.374 0.000 0.965 194 F HN 0.053 nan 8.300 nan 0.000 0.482 195 Q N -1.160 118.697 119.800 0.095 0.000 2.096 195 Q HA -0.332 4.008 4.340 -0.000 0.000 0.208 195 Q C 2.090 178.108 176.000 0.031 0.000 0.993 195 Q CA 2.151 58.010 55.803 0.093 0.000 0.862 195 Q CB -0.577 28.220 28.738 0.098 0.000 0.915 195 Q HN 0.675 nan 8.270 nan 0.000 0.416 196 H N 0.558 119.562 119.070 -0.111 0.000 2.274 196 H HA -0.142 4.414 4.556 -0.000 0.000 0.296 196 H C 1.997 177.246 175.328 -0.131 0.000 1.061 196 H CA 1.918 57.881 56.048 -0.142 0.000 1.226 196 H CB 0.171 29.827 29.762 -0.177 0.000 1.370 196 H HN 0.125 nan 8.280 nan 0.000 0.507 197 E N 0.053 120.355 120.200 0.170 0.000 2.169 197 E HA -0.258 4.092 4.350 -0.000 0.000 0.202 197 E C 2.256 178.859 176.600 0.004 0.000 1.016 197 E CA 1.332 57.823 56.400 0.151 0.000 0.817 197 E CB -0.735 28.991 29.700 0.043 0.000 0.736 197 E HN 0.578 nan 8.360 nan 0.000 0.462 198 F N 1.989 121.727 119.950 -0.354 0.000 2.171 198 F HA -0.185 4.342 4.527 -0.000 0.000 0.300 198 F C 1.768 177.453 175.800 -0.193 0.000 1.090 198 F CA 1.256 59.030 58.000 -0.377 0.000 1.293 198 F CB 0.210 38.870 39.000 -0.567 0.000 1.013 198 F HN -0.124 nan 8.300 nan 0.000 0.486 199 D N -0.586 119.671 120.400 -0.239 0.000 2.144 199 D HA -0.199 4.441 4.640 -0.000 0.000 0.199 199 D C 2.119 178.227 176.300 -0.319 0.000 0.984 199 D CA 1.210 55.013 54.000 -0.328 0.000 0.834 199 D CB -0.580 40.048 40.800 -0.286 0.000 0.955 199 D HN 0.421 nan 8.370 nan 0.000 0.465 200 H N 0.154 119.089 119.070 -0.226 0.000 2.387 200 H HA -0.037 4.518 4.556 -0.000 0.000 0.299 200 H C 2.244 177.466 175.328 -0.178 0.000 1.099 200 H CA 0.697 56.647 56.048 -0.163 0.000 1.315 200 H CB -0.116 29.579 29.762 -0.111 0.000 1.380 200 H HN 0.223 nan 8.280 nan 0.000 0.513 201 L N -0.138 121.010 121.223 -0.124 0.000 2.291 201 L HA -0.092 4.248 4.340 -0.000 0.000 0.214 201 L C 1.322 178.056 176.870 -0.227 0.000 1.120 201 L CA 0.854 55.592 54.840 -0.169 0.000 0.799 201 L CB -0.190 41.753 42.059 -0.194 0.000 0.925 201 L HN 0.183 nan 8.230 nan 0.000 0.446 202 N N -0.563 117.944 118.700 -0.322 0.000 2.236 202 N HA 0.115 4.855 4.740 -0.000 0.000 0.196 202 N C 0.922 176.333 175.510 -0.165 0.000 1.114 202 N CA 0.469 53.357 53.050 -0.270 0.000 0.859 202 N CB 0.712 38.978 38.487 -0.369 0.000 0.982 202 N HN 0.286 nan 8.380 nan 0.000 0.493 203 G N 0.812 109.533 108.800 -0.132 0.000 2.198 203 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.257 203 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.257 203 G C -0.157 174.691 174.900 -0.087 0.000 1.042 203 G CA 0.244 45.298 45.100 -0.076 0.000 0.791 203 G HN 0.249 nan 8.290 nan 0.000 0.502 204 T N 0.399 114.866 114.554 -0.144 0.000 2.797 204 T HA 0.672 5.022 4.350 -0.000 0.000 0.279 204 T C -0.179 174.391 174.700 -0.217 0.000 0.991 204 T CA -0.518 61.494 62.100 -0.146 0.000 0.979 204 T CB 1.972 70.747 68.868 -0.154 0.000 0.943 204 T HN 0.193 nan 8.240 nan 0.000 0.444 205 L N 2.827 123.968 121.223 -0.137 0.000 2.330 205 L HA 0.522 4.862 4.340 -0.000 0.000 0.271 205 L C 1.122 177.948 176.870 -0.073 0.000 1.013 205 L CA -0.874 53.906 54.840 -0.099 0.000 0.816 205 L CB 0.846 42.975 42.059 0.117 0.000 1.287 205 L HN 0.807 nan 8.230 nan 0.000 0.435 206 F N 0.773 120.493 119.950 -0.383 0.000 2.502 206 F HA -0.000 4.526 4.527 -0.000 0.000 0.298 206 F C 1.675 177.306 175.800 -0.281 0.000 1.111 206 F CA 0.522 58.316 58.000 -0.342 0.000 1.445 206 F CB -0.354 38.462 39.000 -0.306 0.000 1.081 206 F HN 0.441 nan 8.300 nan 0.000 0.558 207 I N -0.528 119.699 120.570 -0.571 0.000 2.614 207 I HA -0.158 4.011 4.170 -0.000 0.000 0.258 207 I C 1.108 177.030 176.117 -0.326 0.000 1.189 207 I CA 1.099 62.014 61.300 -0.642 0.000 1.462 207 I CB -0.793 36.808 38.000 -0.665 0.000 1.092 207 I HN -0.002 nan 8.210 nan 0.000 0.442 208 D N 1.939 122.220 120.400 -0.199 0.000 2.310 208 D HA -0.013 4.627 4.640 -0.000 0.000 0.212 208 D C 0.745 176.969 176.300 -0.126 0.000 0.965 208 D CA 1.032 54.953 54.000 -0.131 0.000 0.879 208 D CB 0.037 40.786 40.800 -0.086 0.000 0.921 208 D HN 0.566 nan 8.370 nan 0.000 0.510 212 Q N 0.282 120.037 119.800 -0.075 0.000 2.152 212 Q HA -0.144 4.196 4.340 -0.000 0.000 0.206 212 Q C 1.857 177.818 176.000 -0.066 0.000 0.985 212 Q CA 2.258 58.021 55.803 -0.067 0.000 0.863 212 Q CB -0.274 28.434 28.738 -0.051 0.000 0.904 212 Q HN 0.605 nan 8.270 nan 0.000 0.422 213 V N 0.921 120.798 119.914 -0.062 0.000 2.244 213 V HA -0.235 3.885 4.120 -0.000 0.000 0.244 213 V C 1.650 177.701 176.094 -0.071 0.000 1.042 213 V CA 2.176 64.442 62.300 -0.057 0.000 1.006 213 V CB -0.540 31.254 31.823 -0.048 0.000 0.641 213 V HN 0.382 nan 8.190 nan 0.000 0.446 214 D N -0.411 119.937 120.400 -0.088 0.000 2.178 214 D HA -0.126 4.513 4.640 -0.000 0.000 0.202 214 D C 2.134 178.349 176.300 -0.142 0.000 0.974 214 D CA 0.917 54.851 54.000 -0.110 0.000 0.841 214 D CB -0.209 40.518 40.800 -0.122 0.000 0.953 214 D HN 0.242 nan 8.370 nan 0.000 0.478 215 K N 1.317 121.625 120.400 -0.153 0.000 2.148 215 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 215 K C 1.733 178.258 176.600 -0.124 0.000 1.050 215 K CA 1.109 57.292 56.287 -0.173 0.000 0.942 215 K CB -0.020 32.380 32.500 -0.167 0.000 0.724 215 K HN -0.005 nan 8.250 nan 0.000 0.446 216 K N 0.331 120.676 120.400 -0.092 0.000 2.116 216 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 216 K C 1.806 178.370 176.600 -0.060 0.000 1.052 216 K CA 0.964 57.211 56.287 -0.066 0.000 0.952 216 K CB -0.053 32.416 32.500 -0.051 0.000 0.729 216 K HN -0.054 nan 8.250 nan 0.000 0.446 217 K N 1.199 121.559 120.400 -0.066 0.000 2.515 217 K HA -0.054 4.266 4.320 -0.000 0.000 0.196 217 K C 1.104 177.669 176.600 -0.058 0.000 1.038 217 K CA 0.625 56.879 56.287 -0.055 0.000 0.967 217 K CB 0.252 32.719 32.500 -0.055 0.000 0.780 217 K HN 0.110 nan 8.250 nan 0.000 0.483 218 V N -0.156 119.710 119.914 -0.079 0.000 3.398 218 V HA 0.079 4.199 4.120 -0.000 0.000 0.298 218 V C 1.794 177.846 176.094 -0.069 0.000 1.496 218 V CA -0.044 62.207 62.300 -0.082 0.000 1.044 218 V CB -0.026 31.716 31.823 -0.135 0.000 0.880 218 V HN 0.194 nan 8.190 nan 0.000 0.443 219 R N 1.479 121.944 120.500 -0.059 0.000 2.134 219 R HA -0.191 4.149 4.340 -0.000 0.000 0.248 219 R C -0.461 175.835 176.300 -0.006 0.000 1.143 219 R CA 2.876 58.956 56.100 -0.035 0.000 0.957 219 R CB -1.181 29.103 30.300 -0.027 0.000 0.867 219 R HN 0.436 nan 8.270 nan 0.000 0.441 220 P HA -0.247 nan 4.420 nan 0.000 0.213 220 P C 0.394 177.710 177.300 0.027 0.000 1.176 220 P CA 1.938 65.046 63.100 0.014 0.000 0.919 220 P CB -0.125 31.582 31.700 0.011 0.000 0.791 221 K N -1.173 119.243 120.400 0.027 0.000 2.147 221 K HA -0.100 4.219 4.320 -0.000 0.000 0.205 221 K C 1.990 178.639 176.600 0.082 0.000 1.049 221 K CA 1.084 57.401 56.287 0.051 0.000 0.936 221 K CB -1.045 31.488 32.500 0.055 0.000 0.722 221 K HN 0.089 nan 8.250 nan 0.000 0.446 222 L N 2.463 123.721 121.223 0.057 0.000 2.046 222 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 222 L C 1.835 178.811 176.870 0.178 0.000 1.077 222 L CA 1.607 56.504 54.840 0.096 0.000 0.747 222 L CB -0.888 41.152 42.059 -0.031 0.000 0.896 222 L HN 0.228 nan 8.230 nan 0.000 0.432 223 N N -0.506 118.253 118.700 0.098 0.000 2.270 223 N HA -0.134 4.606 4.740 -0.000 0.000 0.181 223 N C 1.647 177.180 175.510 0.038 0.000 1.016 223 N CA 0.862 53.960 53.050 0.079 0.000 0.870 223 N CB -0.051 38.465 38.487 0.048 0.000 0.979 223 N HN 0.494 nan 8.380 nan 0.000 0.431 224 E N 0.545 120.760 120.200 0.026 0.000 2.085 224 E HA -0.133 4.216 4.350 -0.000 0.000 0.194 224 E C 1.496 178.061 176.600 -0.059 0.000 0.994 224 E CA 0.779 57.160 56.400 -0.032 0.000 0.801 224 E CB -0.048 29.654 29.700 0.005 0.000 0.743 224 E HN 0.122 nan 8.360 nan 0.000 0.453 225 L N 0.686 121.936 121.223 0.045 0.000 2.217 225 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 225 L C 2.109 179.002 176.870 0.039 0.000 1.107 225 L CA 1.176 56.055 54.840 0.066 0.000 0.783 225 L CB -0.288 41.875 42.059 0.172 0.000 0.919 225 L HN 0.190 nan 8.230 nan 0.000 0.442 226 I N -1.032 119.565 120.570 0.044 0.000 2.252 226 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 226 I C 2.578 178.686 176.117 -0.015 0.000 1.102 226 I CA 1.013 62.304 61.300 -0.015 0.000 1.385 226 I CB -0.291 37.716 38.000 0.012 0.000 1.064 226 I HN 0.276 nan 8.210 nan 0.000 0.414 227 R N 0.781 121.222 120.500 -0.100 0.000 2.070 227 R HA -0.180 4.160 4.340 -0.000 0.000 0.233 227 R C 1.934 177.993 176.300 -0.401 0.000 1.137 227 R CA 1.887 57.837 56.100 -0.251 0.000 0.945 227 R CB -0.392 29.644 30.300 -0.439 0.000 0.845 227 R HN 0.298 nan 8.270 nan 0.000 0.430 228 D N -0.335 119.796 120.400 -0.448 0.000 2.178 228 D HA -0.185 4.455 4.640 -0.000 0.000 0.201 228 D C 1.554 177.842 176.300 -0.020 0.000 0.980 228 D CA 1.018 54.897 54.000 -0.201 0.000 0.842 228 D CB -0.239 40.503 40.800 -0.097 0.000 0.948 228 D HN 0.256 nan 8.370 nan 0.000 0.472 229 Y N 1.442 121.671 120.300 -0.118 0.000 2.200 229 Y HA -0.148 4.402 4.550 -0.000 0.000 0.290 229 Y C 1.778 177.608 175.900 -0.117 0.000 1.137 229 Y CA 1.215 59.243 58.100 -0.120 0.000 1.163 229 Y CB 0.194 38.561 38.460 -0.155 0.000 0.988 229 Y HN -0.259 nan 8.280 nan 0.000 0.518 230 K N 0.619 121.036 120.400 0.029 0.000 2.360 230 K HA -0.049 4.271 4.320 -0.000 0.000 0.201 230 K C 1.780 178.337 176.600 -0.073 0.000 1.046 230 K CA 0.898 57.176 56.287 -0.015 0.000 0.940 230 K CB -0.632 31.917 32.500 0.081 0.000 0.748 230 K HN 0.426 nan 8.250 nan 0.000 0.465 231 A N 0.704 123.511 122.820 -0.022 0.000 2.261 231 A HA -0.016 4.304 4.320 -0.000 0.000 0.208 231 A C 1.859 179.348 177.584 -0.158 0.000 1.223 231 A CA 0.823 52.847 52.037 -0.022 0.000 0.833 231 A CB -0.485 18.570 19.000 0.093 0.000 0.830 231 A HN 0.155 nan 8.150 nan 0.000 0.483 232 T N -0.181 114.148 114.554 -0.375 0.000 2.770 232 T HA -0.053 4.297 4.350 -0.000 0.000 0.263 232 T C 1.025 175.511 174.700 -0.356 0.000 1.039 232 T CA 1.215 63.010 62.100 -0.508 0.000 1.142 232 T CB -0.289 67.976 68.868 -1.006 0.000 0.868 232 T HN 0.668 nan 8.240 nan 0.000 0.435 233 H N 1.085 120.072 119.070 -0.139 0.000 2.577 233 H HA 0.416 4.972 4.556 -0.000 0.000 0.306 233 H C 0.451 175.749 175.328 -0.050 0.000 1.109 233 H CA -0.320 55.681 56.048 -0.078 0.000 1.063 233 H CB -0.396 29.332 29.762 -0.058 0.000 1.535 233 H HN 0.243 nan 8.280 nan 0.000 0.532 234 S N 0.100 115.811 115.700 0.018 0.000 2.457 234 S HA 0.198 4.667 4.470 -0.000 0.000 0.216 234 S C 0.637 175.240 174.600 0.005 0.000 1.392 234 S CA -0.729 57.477 58.200 0.011 0.000 1.102 234 S CB 0.647 63.844 63.200 -0.006 0.000 1.114 234 S HN 0.268 nan 8.310 nan 0.000 0.484 235 E N 1.665 121.872 120.200 0.013 0.000 2.371 235 E HA -0.014 4.336 4.350 -0.000 0.000 0.194 235 E C -0.068 176.535 176.600 0.004 0.000 1.012 235 E CA 0.344 56.748 56.400 0.007 0.000 0.860 235 E CB 0.211 29.915 29.700 0.008 0.000 0.811 235 E HN 0.806 nan 8.360 nan 0.000 0.502 236 E N 1.922 122.123 120.200 0.002 0.000 2.265 236 E HA 0.020 4.369 4.350 -0.000 0.000 0.272 236 E C -2.043 174.543 176.600 -0.023 0.000 1.067 236 E CA -1.488 54.908 56.400 -0.007 0.000 0.900 236 E CB 0.641 30.338 29.700 -0.006 0.000 1.017 236 E HN 0.052 nan 8.360 nan 0.000 0.431 237 P HA -0.055 nan 4.420 nan 0.000 0.229 237 P C 0.956 178.178 177.300 -0.130 0.000 1.160 237 P CA 0.564 63.667 63.100 0.004 0.000 0.777 237 P CB 0.216 31.959 31.700 0.073 0.000 0.814 238 L N -0.173 120.947 121.223 -0.171 0.000 2.549 238 L HA -0.081 4.259 4.340 -0.000 0.000 0.230 238 L C 0.898 177.534 176.870 -0.390 0.000 1.162 238 L CA 1.145 55.806 54.840 -0.298 0.000 0.834 238 L CB -0.784 41.190 42.059 -0.141 0.000 0.947 238 L HN 0.072 nan 8.230 nan 0.000 0.452 239 E N 0.094 120.102 120.200 -0.319 0.000 2.598 239 E HA 0.094 4.444 4.350 -0.000 0.000 0.233 239 E C -0.182 175.987 176.600 -0.717 0.000 1.173 239 E CA -0.207 55.995 56.400 -0.329 0.000 1.473 239 E CB 0.054 29.731 29.700 -0.038 0.000 1.398 239 E HN 0.476 nan 8.360 nan 0.000 0.431 240 H N -0.381 118.366 119.070 -0.539 0.000 2.487 240 H HA 0.390 4.946 4.556 -0.000 0.000 0.333 240 H C -0.225 174.717 175.328 -0.643 0.000 1.114 240 H CA -0.531 55.189 56.048 -0.547 0.000 1.310 240 H CB 1.192 30.822 29.762 -0.219 0.000 1.462 240 H HN 0.151 nan 8.280 nan 0.000 0.516 241 H N 0.000 119.175 119.070 0.175 0.000 2.539 241 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 241 H CA 0.000 56.118 56.048 0.117 0.000 1.023 241 H CB 0.000 29.803 29.762 0.068 0.000 1.292 241 H HN 0.000 nan 8.280 nan 0.000 0.496