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 1a2o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKIRVLSVD DSALMRQIMT EIINSHSDME MVATAPDPLV ARDLIKKFNP DATA SEQUENCE DVLTLDVEMP RMDGLDFLEK LMRLRPMPVV MVSSLTGKGS EVTLRALELG DATA SEQUENCE AIDFVTKPQL GIREGMLAYS EMIAEKVRTA ARARIAAHKP MAAPTTLKAG DATA SEQUENCE PLLSSEKLIA IGASTGGTEA IRHVLQPLPL SSPAVIITQH MPPGFTRSFA DATA SEQUENCE ERLNKLCQIS VKEAEDGERV LPGHAYIAPG DKHMELARSG ANYQIKIHDG DATA SEQUENCE PPVNRHRPSV DVLFHSVAKH AGRNAVGVIL TGMGNDGAAG MLAMYQAGAW DATA SEQUENCE TIAQNEASCV VFGMPREAIN MGGVSEVVDL SQVSQQMLAK ISAGQAI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 S N 2.343 118.051 115.700 0.013 0.000 4.085 2 S HA 0.161 4.631 4.470 -0.000 0.000 0.189 2 S C 0.381 174.988 174.600 0.012 0.000 1.392 2 S CA 0.013 58.222 58.200 0.015 0.000 0.972 2 S CB -0.543 62.667 63.200 0.017 0.000 1.482 2 S HN 0.518 nan 8.310 nan 0.000 0.446 3 K N 1.099 121.505 120.400 0.010 0.000 2.283 3 K HA 0.119 4.438 4.320 -0.000 0.000 0.202 3 K C 0.247 176.853 176.600 0.009 0.000 1.048 3 K CA 0.589 56.882 56.287 0.010 0.000 0.948 3 K CB -0.507 31.998 32.500 0.008 0.000 0.742 3 K HN 0.571 nan 8.250 nan 0.000 0.458 4 I N 3.563 124.136 120.570 0.004 0.000 2.379 4 I HA 0.063 4.233 4.170 -0.000 0.000 0.290 4 I C -0.011 176.107 176.117 0.002 0.000 1.063 4 I CA -0.536 60.764 61.300 0.001 0.000 1.351 4 I CB 0.575 38.569 38.000 -0.011 0.000 1.410 4 I HN 0.103 nan 8.210 nan 0.000 0.505 5 R N 6.798 127.302 120.500 0.007 0.000 2.229 5 R HA 0.563 4.903 4.340 -0.000 0.000 0.328 5 R C -0.691 175.607 176.300 -0.004 0.000 1.009 5 R CA -0.633 55.470 56.100 0.005 0.000 0.864 5 R CB 1.573 31.890 30.300 0.027 0.000 1.085 5 R HN 0.481 nan 8.270 nan 0.000 0.453 6 V N 3.774 123.674 119.914 -0.023 0.000 2.680 6 V HA 0.484 4.604 4.120 -0.000 0.000 0.309 6 V C -1.170 174.897 176.094 -0.045 0.000 1.052 6 V CA -1.103 61.182 62.300 -0.024 0.000 0.908 6 V CB 2.066 33.876 31.823 -0.022 0.000 1.001 6 V HN 0.589 nan 8.190 nan 0.000 0.431 7 L N 5.481 126.689 121.223 -0.025 0.000 2.319 7 L HA 0.697 5.037 4.340 -0.000 0.000 0.281 7 L C -0.084 176.790 176.870 0.008 0.000 1.005 7 L CA 0.352 55.176 54.840 -0.026 0.000 0.828 7 L CB 1.097 43.161 42.059 0.009 0.000 1.227 7 L HN 0.909 nan 8.230 nan 0.000 0.415 8 S N 3.753 119.453 115.700 -0.001 0.000 2.565 8 S HA 0.719 5.189 4.470 -0.000 0.000 0.290 8 S C -0.427 174.197 174.600 0.039 0.000 1.150 8 S CA -0.494 57.719 58.200 0.022 0.000 1.058 8 S CB 1.967 65.175 63.200 0.013 0.000 1.032 8 S HN 0.411 nan 8.310 nan 0.000 0.510 9 V N 3.365 123.319 119.914 0.066 0.000 2.325 9 V HA 0.470 4.589 4.120 -0.000 0.000 0.280 9 V C -0.718 175.417 176.094 0.067 0.000 1.016 9 V CA -0.512 61.835 62.300 0.078 0.000 0.818 9 V CB 1.181 33.090 31.823 0.143 0.000 1.019 9 V HN 0.787 nan 8.190 nan 0.000 0.434 10 D N 2.482 122.911 120.400 0.047 0.000 2.964 10 D HA 0.235 4.875 4.640 -0.000 0.000 0.234 10 D C 0.438 176.757 176.300 0.031 0.000 1.223 10 D CA -0.377 53.650 54.000 0.045 0.000 0.889 10 D CB 2.829 43.657 40.800 0.047 0.000 1.609 10 D HN 0.523 nan 8.370 nan 0.000 0.523 11 D N 0.727 121.146 120.400 0.030 0.000 2.263 11 D HA -0.113 4.527 4.640 -0.000 0.000 0.208 11 D C 0.476 176.788 176.300 0.019 0.000 0.971 11 D CA 0.847 54.859 54.000 0.021 0.000 0.867 11 D CB 0.389 41.202 40.800 0.021 0.000 0.929 11 D HN 0.173 nan 8.370 nan 0.000 0.492 12 S N -1.102 114.612 115.700 0.023 0.000 2.475 12 S HA 0.520 4.990 4.470 -0.000 0.000 0.281 12 S C 1.099 175.711 174.600 0.020 0.000 1.198 12 S CA -0.223 57.990 58.200 0.021 0.000 1.063 12 S CB 1.552 64.766 63.200 0.024 0.000 0.972 12 S HN 0.190 nan 8.310 nan 0.000 0.486 13 A N 5.686 128.515 122.820 0.015 0.000 1.858 13 A HA 0.007 4.326 4.320 -0.000 0.000 0.216 13 A C 2.088 179.681 177.584 0.015 0.000 1.190 13 A CA 1.241 53.286 52.037 0.013 0.000 0.617 13 A CB -1.024 17.981 19.000 0.009 0.000 0.827 13 A HN 0.895 nan 8.150 nan 0.000 0.443 14 L N -1.273 119.960 121.223 0.017 0.000 2.079 14 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 14 L C 2.646 179.533 176.870 0.029 0.000 1.081 14 L CA 2.378 57.229 54.840 0.020 0.000 0.752 14 L CB -0.303 41.767 42.059 0.018 0.000 0.896 14 L HN 0.608 nan 8.230 nan 0.000 0.433 15 M N -0.628 118.992 119.600 0.033 0.000 2.175 15 M HA -0.215 4.265 4.480 -0.000 0.000 0.264 15 M C 2.224 178.551 176.300 0.045 0.000 1.063 15 M CA 1.609 56.938 55.300 0.048 0.000 1.119 15 M CB -0.108 32.521 32.600 0.049 0.000 1.377 15 M HN 0.057 nan 8.290 nan 0.000 0.415 16 R N -0.688 119.830 120.500 0.030 0.000 2.148 16 R HA -0.111 4.229 4.340 -0.000 0.000 0.223 16 R C 2.295 178.603 176.300 0.013 0.000 1.088 16 R CA 1.096 57.209 56.100 0.020 0.000 0.985 16 R CB -0.271 30.036 30.300 0.011 0.000 0.880 16 R HN 0.538 nan 8.270 nan 0.000 0.451 17 Q N 0.900 120.709 119.800 0.016 0.000 2.123 17 Q HA -0.033 4.307 4.340 -0.000 0.000 0.196 17 Q C 2.081 178.091 176.000 0.017 0.000 0.958 17 Q CA 0.949 56.758 55.803 0.010 0.000 0.841 17 Q CB 0.144 28.888 28.738 0.009 0.000 0.915 17 Q HN 0.318 nan 8.270 nan 0.000 0.455 18 I N 0.816 121.406 120.570 0.032 0.000 2.151 18 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 18 I C 2.481 178.623 176.117 0.042 0.000 1.080 18 I CA 1.100 62.429 61.300 0.049 0.000 1.339 18 I CB -0.250 37.800 38.000 0.083 0.000 1.039 18 I HN 0.253 nan 8.210 nan 0.000 0.409 19 M N -0.040 119.583 119.600 0.040 0.000 2.159 19 M HA -0.178 4.302 4.480 -0.000 0.000 0.263 19 M C 2.602 178.903 176.300 0.001 0.000 1.063 19 M CA 2.350 57.661 55.300 0.018 0.000 1.110 19 M CB -1.395 31.217 32.600 0.021 0.000 1.374 19 M HN 0.461 nan 8.290 nan 0.000 0.411 20 T N -1.850 112.703 114.554 -0.002 0.000 2.851 20 T HA -0.114 4.236 4.350 -0.000 0.000 0.262 20 T C 1.691 176.384 174.700 -0.013 0.000 1.043 20 T CA 1.444 63.537 62.100 -0.012 0.000 1.140 20 T CB -0.004 68.851 68.868 -0.021 0.000 0.872 20 T HN 0.235 nan 8.240 nan 0.000 0.446 21 E N 1.175 121.369 120.200 -0.010 0.000 2.033 21 E HA -0.094 4.256 4.350 -0.000 0.000 0.199 21 E C 2.083 178.662 176.600 -0.035 0.000 1.011 21 E CA 1.847 58.235 56.400 -0.020 0.000 0.815 21 E CB -0.517 29.177 29.700 -0.010 0.000 0.755 21 E HN 0.799 nan 8.360 nan 0.000 0.451 22 I N -1.038 119.520 120.570 -0.021 0.000 2.226 22 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 22 I C 1.867 177.999 176.117 0.024 0.000 1.100 22 I CA 1.236 62.519 61.300 -0.029 0.000 1.374 22 I CB -0.251 37.747 38.000 -0.004 0.000 1.057 22 I HN 0.067 nan 8.210 nan 0.000 0.413 23 I N 2.100 122.702 120.570 0.053 0.000 2.099 23 I HA -0.269 3.900 4.170 -0.000 0.000 0.239 23 I C 2.023 178.203 176.117 0.105 0.000 1.066 23 I CA 1.658 63.029 61.300 0.118 0.000 1.324 23 I CB -1.696 36.325 38.000 0.034 0.000 1.037 23 I HN 0.402 nan 8.210 nan 0.000 0.401 24 N N 1.047 119.755 118.700 0.013 0.000 2.585 24 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 24 N C 1.675 177.146 175.510 -0.066 0.000 1.102 24 N CA 1.109 54.151 53.050 -0.013 0.000 0.920 24 N CB -0.273 38.200 38.487 -0.023 0.000 0.963 24 N HN 0.441 nan 8.380 nan 0.000 0.447 25 S N -0.457 115.142 115.700 -0.169 0.000 2.603 25 S HA 0.014 4.483 4.470 -0.000 0.000 0.220 25 S C 0.382 174.742 174.600 -0.400 0.000 0.967 25 S CA -0.132 57.895 58.200 -0.288 0.000 0.920 25 S CB -0.195 62.800 63.200 -0.342 0.000 0.773 25 S HN 0.255 nan 8.310 nan 0.000 0.529 26 H N 0.621 119.673 119.070 -0.030 0.000 2.469 26 H HA 0.411 4.967 4.556 -0.000 0.000 0.342 26 H C 0.382 175.696 175.328 -0.024 0.000 1.115 26 H CA -0.594 55.437 56.048 -0.029 0.000 1.204 26 H CB 1.759 31.500 29.762 -0.036 0.000 1.492 26 H HN 0.108 nan 8.280 nan 0.000 0.499 27 S N 0.864 116.618 115.700 0.090 0.000 2.442 27 S HA -0.148 4.322 4.470 -0.000 0.000 0.236 27 S C 1.296 175.920 174.600 0.040 0.000 1.007 27 S CA 1.490 59.717 58.200 0.045 0.000 0.965 27 S CB -0.065 63.153 63.200 0.029 0.000 0.773 27 S HN 0.708 nan 8.310 nan 0.000 0.504 28 D N 0.535 120.962 120.400 0.046 0.000 2.363 28 D HA 0.098 4.737 4.640 -0.000 0.000 0.214 28 D C 0.435 176.744 176.300 0.014 0.000 1.093 28 D CA -0.070 53.941 54.000 0.019 0.000 0.837 28 D CB -0.163 40.638 40.800 0.002 0.000 0.948 28 D HN 0.487 nan 8.370 nan 0.000 0.507 29 M N -1.065 118.554 119.600 0.032 0.000 2.569 29 M HA 0.635 5.115 4.480 -0.000 0.000 0.279 29 M C -2.006 174.311 176.300 0.029 0.000 1.253 29 M CA -0.825 54.488 55.300 0.022 0.000 0.867 29 M CB 2.862 35.465 32.600 0.006 0.000 1.727 29 M HN -0.135 nan 8.290 nan 0.000 0.467 30 E N 1.501 121.708 120.200 0.011 0.000 2.366 30 E HA 0.636 4.986 4.350 -0.000 0.000 0.278 30 E C -1.652 174.936 176.600 -0.020 0.000 0.923 30 E CA -1.016 55.383 56.400 -0.000 0.000 0.761 30 E CB 2.511 32.209 29.700 -0.002 0.000 1.231 30 E HN 0.720 nan 8.360 nan 0.000 0.443 31 M N 2.979 122.559 119.600 -0.034 0.000 2.084 31 M HA 0.178 4.658 4.480 -0.000 0.000 0.351 31 M C -0.537 175.695 176.300 -0.112 0.000 1.240 31 M CA -0.223 55.039 55.300 -0.064 0.000 1.083 31 M CB 1.346 33.912 32.600 -0.057 0.000 1.593 31 M HN 0.632 nan 8.290 nan 0.000 0.463 32 V N 4.149 123.965 119.914 -0.164 0.000 2.951 32 V HA 0.426 4.545 4.120 -0.000 0.000 0.255 32 V C 0.684 176.420 176.094 -0.597 0.000 1.088 32 V CA 1.266 63.389 62.300 -0.295 0.000 1.109 32 V CB -0.702 30.997 31.823 -0.207 0.000 0.724 32 V HN 0.990 nan 8.190 nan 0.000 0.471 33 A N -0.956 121.609 122.820 -0.426 0.000 2.441 33 A HA 0.581 4.901 4.320 -0.000 0.000 0.295 33 A C -0.372 177.092 177.584 -0.200 0.000 0.992 33 A CA 0.137 51.926 52.037 -0.413 0.000 0.603 33 A CB 0.638 19.160 19.000 -0.797 0.000 1.385 33 A HN 0.250 nan 8.150 nan 0.000 0.470 34 T N -1.479 113.001 114.554 -0.125 0.000 2.906 34 T HA 0.980 5.330 4.350 -0.000 0.000 0.295 34 T C -0.390 174.294 174.700 -0.027 0.000 1.075 34 T CA -0.015 62.052 62.100 -0.055 0.000 1.005 34 T CB 1.709 70.556 68.868 -0.034 0.000 1.136 34 T HN 2.435 nan 8.240 nan 0.000 0.498 35 A N 2.457 125.275 122.820 -0.004 0.000 2.449 35 A HA 0.821 5.141 4.320 -0.000 0.000 0.302 35 A C -2.354 175.233 177.584 0.004 0.000 1.048 35 A CA -1.901 50.135 52.037 -0.001 0.000 0.708 35 A CB 1.711 20.707 19.000 -0.006 0.000 1.274 35 A HN 0.620 nan 8.150 nan 0.000 0.410 36 P HA 0.067 nan 4.420 nan 0.000 0.235 36 P C -0.305 176.995 177.300 -0.001 0.000 1.177 36 P CA 1.174 64.275 63.100 0.002 0.000 0.785 36 P CB 0.007 31.706 31.700 -0.002 0.000 0.885 37 D N -3.056 117.330 120.400 -0.023 0.000 2.639 37 D HA 0.222 4.862 4.640 -0.000 0.000 0.271 37 D C -2.495 173.732 176.300 -0.122 0.000 1.254 37 D CA -1.913 52.065 54.000 -0.038 0.000 0.810 37 D CB 0.132 40.907 40.800 -0.041 0.000 1.351 37 D HN -0.319 nan 8.370 nan 0.000 0.427 38 P HA -0.105 nan 4.420 nan 0.000 0.231 38 P C 0.912 177.855 177.300 -0.595 0.000 1.158 38 P CA 0.466 63.271 63.100 -0.492 0.000 0.763 38 P CB 0.301 31.907 31.700 -0.156 0.000 0.805 39 L N -0.935 120.113 121.223 -0.293 0.000 2.168 39 L HA 0.016 4.356 4.340 -0.000 0.000 0.203 39 L C 2.520 179.279 176.870 -0.185 0.000 1.078 39 L CA 1.117 55.827 54.840 -0.216 0.000 0.780 39 L CB -1.312 40.679 42.059 -0.114 0.000 0.939 39 L HN -0.129 nan 8.230 nan 0.000 0.451 40 V N 0.027 119.854 119.914 -0.146 0.000 2.719 40 V HA -0.096 4.024 4.120 -0.000 0.000 0.252 40 V C 2.731 178.770 176.094 -0.092 0.000 1.065 40 V CA 1.149 63.397 62.300 -0.086 0.000 1.086 40 V CB -0.696 31.098 31.823 -0.048 0.000 0.700 40 V HN 0.392 nan 8.190 nan 0.000 0.467 41 A N 0.436 123.148 122.820 -0.179 0.000 1.902 41 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 41 A C 2.354 179.862 177.584 -0.128 0.000 1.181 41 A CA 2.011 53.962 52.037 -0.144 0.000 0.623 41 A CB -0.506 18.356 19.000 -0.231 0.000 0.818 41 A HN 0.477 nan 8.150 nan 0.000 0.443 42 R N -0.166 120.152 120.500 -0.304 0.000 2.083 42 R HA -0.166 4.174 4.340 -0.000 0.000 0.237 42 R C 1.560 177.845 176.300 -0.024 0.000 1.137 42 R CA 2.008 58.023 56.100 -0.141 0.000 0.951 42 R CB -0.296 29.890 30.300 -0.189 0.000 0.851 42 R HN 0.494 nan 8.270 nan 0.000 0.434 43 D N 0.293 120.670 120.400 -0.038 0.000 2.084 43 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 43 D C 1.869 178.199 176.300 0.051 0.000 0.985 43 D CA 1.412 55.413 54.000 0.001 0.000 0.826 43 D CB -0.172 40.624 40.800 -0.006 0.000 0.978 43 D HN 0.291 nan 8.370 nan 0.000 0.456 44 L N 0.382 121.662 121.223 0.097 0.000 2.465 44 L HA 0.033 4.373 4.340 -0.000 0.000 0.224 44 L C 2.313 179.347 176.870 0.273 0.000 1.145 44 L CA 0.155 55.140 54.840 0.242 0.000 0.834 44 L CB -0.148 42.074 42.059 0.270 0.000 0.944 44 L HN -0.027 nan 8.230 nan 0.000 0.451 45 I N -0.020 120.649 120.570 0.166 0.000 2.406 45 I HA -0.214 3.956 4.170 -0.000 0.000 0.249 45 I C 2.645 178.837 176.117 0.126 0.000 1.122 45 I CA 1.075 62.472 61.300 0.162 0.000 1.431 45 I CB -0.073 38.025 38.000 0.162 0.000 1.087 45 I HN 0.160 nan 8.210 nan 0.000 0.424 46 K N 1.334 121.786 120.400 0.087 0.000 2.057 46 K HA -0.242 4.077 4.320 -0.000 0.000 0.207 46 K C 2.186 178.791 176.600 0.008 0.000 1.049 46 K CA 1.551 57.864 56.287 0.044 0.000 0.931 46 K CB 0.012 32.527 32.500 0.025 0.000 0.714 46 K HN 0.109 nan 8.250 nan 0.000 0.440 47 K N -0.633 119.757 120.400 -0.016 0.000 2.031 47 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 47 K C 1.281 177.729 176.600 -0.255 0.000 1.049 47 K CA 1.424 57.605 56.287 -0.177 0.000 0.939 47 K CB -0.029 32.292 32.500 -0.299 0.000 0.717 47 K HN 0.074 nan 8.250 nan 0.000 0.438 48 F N 1.173 121.131 119.950 0.014 0.000 2.727 48 F HA 0.222 4.748 4.527 -0.000 0.000 0.302 48 F C -0.151 175.659 175.800 0.016 0.000 1.097 48 F CA -0.441 57.568 58.000 0.014 0.000 1.330 48 F CB -0.044 38.965 39.000 0.015 0.000 1.084 48 F HN 0.025 nan 8.300 nan 0.000 0.578 49 N N 0.943 119.739 118.700 0.159 0.000 2.678 49 N HA -0.163 4.577 4.740 -0.000 0.000 0.268 49 N C -2.612 172.964 175.510 0.110 0.000 1.010 49 N CA 0.318 53.432 53.050 0.107 0.000 0.784 49 N CB -1.138 37.387 38.487 0.064 0.000 0.905 49 N HN 0.174 nan 8.380 nan 0.000 0.552 50 P HA 0.150 nan 4.420 nan 0.000 0.274 50 P C 0.210 177.541 177.300 0.052 0.000 1.231 50 P CA -0.183 62.965 63.100 0.078 0.000 0.790 50 P CB 1.037 32.776 31.700 0.065 0.000 0.951 51 D N -0.114 120.306 120.400 0.034 0.000 2.183 51 D HA 0.040 4.680 4.640 -0.000 0.000 0.205 51 D C 0.354 176.663 176.300 0.014 0.000 0.962 51 D CA 1.156 55.170 54.000 0.022 0.000 0.849 51 D CB 0.320 41.129 40.800 0.014 0.000 0.978 51 D HN 0.121 nan 8.370 nan 0.000 0.488 52 V N 1.956 121.876 119.914 0.010 0.000 2.686 52 V HA 0.262 4.381 4.120 -0.000 0.000 0.306 52 V C -0.625 175.472 176.094 0.006 0.000 1.065 52 V CA -0.880 61.421 62.300 0.002 0.000 0.894 52 V CB 3.269 35.085 31.823 -0.012 0.000 1.004 52 V HN 0.040 nan 8.190 nan 0.000 0.424 53 L N 5.160 126.387 121.223 0.007 0.000 2.287 53 L HA 0.676 5.016 4.340 -0.000 0.000 0.287 53 L C 0.106 176.982 176.870 0.010 0.000 1.022 53 L CA 0.069 54.920 54.840 0.019 0.000 0.814 53 L CB 1.739 43.809 42.059 0.018 0.000 1.217 53 L HN 0.957 nan 8.230 nan 0.000 0.420 54 T N 3.827 118.393 114.554 0.020 0.000 2.767 54 T HA 0.470 4.820 4.350 -0.000 0.000 0.284 54 T C -0.360 174.367 174.700 0.045 0.000 0.973 54 T CA -0.689 61.425 62.100 0.023 0.000 0.996 54 T CB 1.363 70.242 68.868 0.017 0.000 0.927 54 T HN 0.549 nan 8.240 nan 0.000 0.456 55 L N 3.832 125.081 121.223 0.043 0.000 2.294 55 L HA 0.394 4.734 4.340 -0.000 0.000 0.283 55 L C -0.365 176.545 176.870 0.067 0.000 1.015 55 L CA -0.511 54.364 54.840 0.058 0.000 0.831 55 L CB 1.292 43.361 42.059 0.017 0.000 1.217 55 L HN 0.861 nan 8.230 nan 0.000 0.420 56 D N 4.087 124.534 120.400 0.078 0.000 2.380 56 D HA 0.103 4.743 4.640 -0.000 0.000 0.230 56 D C 0.862 177.203 176.300 0.069 0.000 1.154 56 D CA -0.387 53.659 54.000 0.076 0.000 0.859 56 D CB 1.761 42.606 40.800 0.076 0.000 1.045 56 D HN 0.383 nan 8.370 nan 0.000 0.495 57 V N 2.663 122.613 119.914 0.059 0.000 3.461 57 V HA 0.007 4.127 4.120 -0.000 0.000 0.267 57 V C 1.528 177.647 176.094 0.042 0.000 1.186 57 V CA 0.285 62.615 62.300 0.050 0.000 1.154 57 V CB -0.754 31.089 31.823 0.033 0.000 0.802 57 V HN 0.568 nan 8.190 nan 0.000 0.474 58 E N 1.316 121.540 120.200 0.040 0.000 2.773 58 E HA 0.177 4.527 4.350 -0.000 0.000 0.302 58 E C -0.242 176.375 176.600 0.029 0.000 1.574 58 E CA -0.134 56.284 56.400 0.030 0.000 1.775 58 E CB -0.357 29.360 29.700 0.028 0.000 1.413 58 E HN 0.582 nan 8.360 nan 0.000 0.471 59 M N 1.049 120.668 119.600 0.032 0.000 2.253 59 M HA 0.298 4.778 4.480 -0.000 0.000 0.314 59 M C -1.897 174.417 176.300 0.024 0.000 1.019 59 M CA -2.134 53.184 55.300 0.029 0.000 0.932 59 M CB 1.784 34.406 32.600 0.036 0.000 1.606 59 M HN -0.066 nan 8.290 nan 0.000 0.430 60 P HA -0.120 nan 4.420 nan 0.000 0.202 60 P C 0.239 177.549 177.300 0.015 0.000 1.121 60 P CA 1.077 64.185 63.100 0.014 0.000 0.939 60 P CB 0.032 31.738 31.700 0.010 0.000 0.761 61 R N -0.248 120.260 120.500 0.013 0.000 2.919 61 R HA -0.044 4.296 4.340 -0.000 0.000 0.271 61 R C 0.810 177.122 176.300 0.019 0.000 0.995 61 R CA 0.052 56.160 56.100 0.012 0.000 1.158 61 R CB -0.484 29.820 30.300 0.007 0.000 1.071 61 R HN 0.254 nan 8.270 nan 0.000 0.476 62 M N 3.683 123.294 119.600 0.019 0.000 2.248 62 M HA -0.232 4.248 4.480 -0.000 0.000 0.541 62 M C -0.168 176.160 176.300 0.048 0.000 1.391 62 M CA 0.955 56.273 55.300 0.031 0.000 0.720 62 M CB -0.573 32.041 32.600 0.025 0.000 1.916 62 M HN 0.545 nan 8.290 nan 0.000 0.550 63 D N 3.371 123.804 120.400 0.055 0.000 2.451 63 D HA 0.251 4.891 4.640 -0.000 0.000 0.259 63 D C 1.138 177.505 176.300 0.111 0.000 1.201 63 D CA 0.035 54.076 54.000 0.070 0.000 1.028 63 D CB 0.307 41.135 40.800 0.047 0.000 1.095 63 D HN 0.593 nan 8.370 nan 0.000 0.539 64 G N -0.601 108.270 108.800 0.119 0.000 2.586 64 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.215 64 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.215 64 G C 1.503 176.432 174.900 0.047 0.000 1.128 64 G CA 0.215 45.396 45.100 0.136 0.000 0.774 64 G HN 0.434 nan 8.290 nan 0.000 0.543 65 L N -0.543 120.703 121.223 0.038 0.000 2.131 65 L HA 0.046 4.386 4.340 -0.000 0.000 0.206 65 L C 2.238 179.116 176.870 0.014 0.000 1.087 65 L CA 1.169 56.013 54.840 0.006 0.000 0.767 65 L CB -0.108 41.955 42.059 0.008 0.000 0.917 65 L HN 0.116 nan 8.230 nan 0.000 0.441 66 D N -0.965 119.468 120.400 0.054 0.000 2.305 66 D HA -0.129 4.511 4.640 -0.000 0.000 0.206 66 D C 1.668 178.039 176.300 0.117 0.000 0.974 66 D CA 0.441 54.480 54.000 0.065 0.000 0.871 66 D CB 0.268 41.105 40.800 0.060 0.000 0.947 66 D HN 0.201 nan 8.370 nan 0.000 0.516 67 F N 0.760 120.712 119.950 0.004 0.000 2.147 67 F HA 0.062 4.589 4.527 -0.000 0.000 0.291 67 F C 1.702 177.504 175.800 0.003 0.000 1.093 67 F CA 0.486 58.489 58.000 0.005 0.000 1.263 67 F CB -0.809 38.195 39.000 0.008 0.000 1.036 67 F HN -0.076 nan 8.300 nan 0.000 0.481 68 L N 1.122 122.132 121.223 -0.354 0.000 2.043 68 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 68 L C 2.432 179.173 176.870 -0.215 0.000 1.075 68 L CA 2.096 56.669 54.840 -0.444 0.000 0.752 68 L CB -1.057 40.825 42.059 -0.294 0.000 0.891 68 L HN 0.233 nan 8.230 nan 0.000 0.432 69 E N -0.179 119.962 120.200 -0.097 0.000 2.097 69 E HA -0.237 4.112 4.350 -0.000 0.000 0.196 69 E C 2.014 178.599 176.600 -0.026 0.000 1.000 69 E CA 1.187 57.560 56.400 -0.046 0.000 0.804 69 E CB 0.046 29.741 29.700 -0.009 0.000 0.740 69 E HN 0.391 nan 8.360 nan 0.000 0.454 70 K N 0.336 120.738 120.400 0.004 0.000 2.262 70 K HA 0.072 4.392 4.320 -0.000 0.000 0.200 70 K C 2.091 178.707 176.600 0.026 0.000 1.049 70 K CA -0.096 56.213 56.287 0.038 0.000 0.979 70 K CB -0.394 32.159 32.500 0.089 0.000 0.773 70 K HN 0.192 nan 8.250 nan 0.000 0.474 71 L N 0.399 121.601 121.223 -0.036 0.000 2.012 71 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 71 L C 1.804 178.638 176.870 -0.060 0.000 1.073 71 L CA 1.390 56.189 54.840 -0.068 0.000 0.748 71 L CB -0.097 41.752 42.059 -0.349 0.000 0.891 71 L HN 0.150 nan 8.230 nan 0.000 0.431 72 M N -1.035 118.512 119.600 -0.088 0.000 2.349 72 M HA -0.088 4.392 4.480 -0.000 0.000 0.266 72 M C 2.211 178.497 176.300 -0.023 0.000 1.076 72 M CA 1.156 56.420 55.300 -0.060 0.000 1.126 72 M CB -0.980 31.570 32.600 -0.082 0.000 1.392 72 M HN 0.257 nan 8.290 nan 0.000 0.440 73 R N 0.364 120.855 120.500 -0.015 0.000 2.055 73 R HA 0.083 4.423 4.340 -0.000 0.000 0.228 73 R C 0.648 176.955 176.300 0.011 0.000 1.143 73 R CA 0.817 56.918 56.100 0.002 0.000 0.945 73 R CB -0.218 30.086 30.300 0.007 0.000 0.841 73 R HN 0.282 nan 8.270 nan 0.000 0.429 74 L N 2.152 123.387 121.223 0.019 0.000 2.397 74 L HA 0.333 4.673 4.340 -0.000 0.000 0.263 74 L C -0.553 176.333 176.870 0.028 0.000 1.136 74 L CA -0.331 54.525 54.840 0.026 0.000 1.019 74 L CB 0.396 42.476 42.059 0.034 0.000 1.352 74 L HN 0.250 nan 8.230 nan 0.000 0.420 75 R N 1.153 121.665 120.500 0.020 0.000 2.318 75 R HA -0.084 4.256 4.340 -0.000 0.000 0.352 75 R C -2.567 173.742 176.300 0.015 0.000 1.046 75 R CA -0.301 55.811 56.100 0.020 0.000 0.745 75 R CB -1.004 29.313 30.300 0.028 0.000 2.292 75 R HN 0.355 nan 8.270 nan 0.000 0.475 76 P HA 0.353 nan 4.420 nan 0.000 0.277 76 P C -0.097 177.202 177.300 -0.001 0.000 1.276 76 P CA -0.217 62.878 63.100 -0.009 0.000 0.788 76 P CB 0.719 32.415 31.700 -0.007 0.000 1.114 77 M N -4.464 115.129 119.600 -0.012 0.000 3.069 77 M HA 0.510 4.990 4.480 -0.000 0.000 0.274 77 M C -3.214 173.078 176.300 -0.013 0.000 1.146 77 M CA -2.081 53.218 55.300 -0.001 0.000 0.807 77 M CB 0.943 33.548 32.600 0.009 0.000 1.621 77 M HN -0.113 nan 8.290 nan 0.000 0.521 78 P HA 0.381 nan 4.420 nan 0.000 0.276 78 P C -1.279 176.007 177.300 -0.023 0.000 1.253 78 P CA -0.275 62.819 63.100 -0.009 0.000 0.766 78 P CB 0.661 32.361 31.700 0.001 0.000 0.845 79 V N 5.040 124.930 119.914 -0.041 0.000 2.487 79 V HA 0.309 4.429 4.120 -0.000 0.000 0.298 79 V C -0.058 176.017 176.094 -0.031 0.000 1.028 79 V CA -0.691 61.580 62.300 -0.049 0.000 0.860 79 V CB 2.356 34.123 31.823 -0.094 0.000 0.991 79 V HN 0.174 nan 8.190 nan 0.000 0.427 80 V N 5.938 125.843 119.914 -0.014 0.000 2.326 80 V HA 0.412 4.531 4.120 -0.000 0.000 0.281 80 V C 0.184 176.297 176.094 0.031 0.000 1.015 80 V CA -0.464 61.837 62.300 0.003 0.000 0.823 80 V CB 1.400 33.214 31.823 -0.015 0.000 1.009 80 V HN 0.827 nan 8.190 nan 0.000 0.436 81 M N 5.136 124.777 119.600 0.069 0.000 2.245 81 M HA 0.330 4.810 4.480 -0.000 0.000 0.330 81 M C -0.350 176.038 176.300 0.146 0.000 1.098 81 M CA 0.386 55.747 55.300 0.101 0.000 1.172 81 M CB 1.083 33.754 32.600 0.119 0.000 1.467 81 M HN 0.393 nan 8.290 nan 0.000 0.454 82 V N 2.418 122.414 119.914 0.137 0.000 2.444 82 V HA 0.616 4.736 4.120 -0.000 0.000 0.294 82 V C -0.413 175.785 176.094 0.173 0.000 1.022 82 V CA -0.721 61.680 62.300 0.167 0.000 0.850 82 V CB 1.400 33.310 31.823 0.144 0.000 0.992 82 V HN 0.895 nan 8.190 nan 0.000 0.426 83 S N 2.192 118.030 115.700 0.229 0.000 2.648 83 S HA 0.628 5.098 4.470 -0.000 0.000 0.305 83 S C 0.033 174.754 174.600 0.201 0.000 1.094 83 S CA -0.669 57.670 58.200 0.232 0.000 0.983 83 S CB 1.886 65.328 63.200 0.404 0.000 1.101 83 S HN 0.841 nan 8.310 nan 0.000 0.514 84 S N 2.690 118.479 115.700 0.150 0.000 2.406 84 S HA 0.227 4.697 4.470 -0.000 0.000 0.224 84 S C 1.394 176.026 174.600 0.054 0.000 1.426 84 S CA -0.870 57.381 58.200 0.086 0.000 1.179 84 S CB -0.787 62.435 63.200 0.037 0.000 1.042 84 S HN 0.584 nan 8.310 nan 0.000 0.479 85 L N 1.975 123.276 121.223 0.129 0.000 2.255 85 L HA -0.207 4.133 4.340 -0.000 0.000 0.236 85 L C 1.411 178.165 176.870 -0.193 0.000 1.129 85 L CA 1.869 56.717 54.840 0.013 0.000 0.853 85 L CB -3.508 38.611 42.059 0.100 0.000 0.942 85 L HN 0.575 nan 8.230 nan 0.000 0.451 86 T N 0.365 114.864 114.554 -0.091 0.000 2.860 86 T HA 0.107 4.457 4.350 -0.000 0.000 0.295 86 T C 1.745 176.362 174.700 -0.139 0.000 1.041 86 T CA 0.550 62.592 62.100 -0.096 0.000 1.132 86 T CB 0.301 69.139 68.868 -0.050 0.000 1.072 86 T HN 0.582 nan 8.240 nan 0.000 0.504 87 G N 2.286 111.014 108.800 -0.121 0.000 2.900 87 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.255 87 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.255 87 G C 1.458 176.288 174.900 -0.117 0.000 1.105 87 G CA 1.894 46.925 45.100 -0.115 0.000 0.735 87 G HN 0.703 nan 8.290 nan 0.000 0.652 88 K N 0.998 121.346 120.400 -0.087 0.000 2.243 88 K HA 0.193 4.513 4.320 -0.000 0.000 0.201 88 K C 2.588 179.136 176.600 -0.088 0.000 1.051 88 K CA 1.384 57.627 56.287 -0.073 0.000 0.970 88 K CB -0.861 31.612 32.500 -0.045 0.000 0.755 88 K HN 0.256 nan 8.250 nan 0.000 0.465 89 G N -0.089 108.650 108.800 -0.101 0.000 2.513 89 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 89 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 89 G C 1.563 176.372 174.900 -0.152 0.000 1.160 89 G CA 1.323 46.367 45.100 -0.093 0.000 0.767 89 G HN 0.359 nan 8.290 nan 0.000 0.571 90 S N 0.253 115.770 115.700 -0.305 0.000 2.349 90 S HA -0.098 4.372 4.470 -0.000 0.000 0.216 90 S C 2.111 176.609 174.600 -0.170 0.000 1.033 90 S CA 1.527 59.496 58.200 -0.384 0.000 1.021 90 S CB -0.445 62.444 63.200 -0.518 0.000 0.968 90 S HN 0.600 nan 8.310 nan 0.000 0.426 91 E N 0.644 120.768 120.200 -0.127 0.000 2.108 91 E HA -0.202 4.148 4.350 -0.000 0.000 0.203 91 E C 1.851 178.418 176.600 -0.055 0.000 1.022 91 E CA 1.734 58.093 56.400 -0.069 0.000 0.823 91 E CB -0.278 29.390 29.700 -0.054 0.000 0.744 91 E HN 0.242 nan 8.360 nan 0.000 0.456 92 V N -0.181 119.699 119.914 -0.057 0.000 2.358 92 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 92 V C 2.339 178.404 176.094 -0.047 0.000 1.047 92 V CA 2.142 64.418 62.300 -0.040 0.000 1.035 92 V CB -0.573 31.233 31.823 -0.027 0.000 0.658 92 V HN 0.397 nan 8.190 nan 0.000 0.452 93 T N 0.088 114.602 114.554 -0.066 0.000 2.833 93 T HA -0.082 4.268 4.350 -0.000 0.000 0.269 93 T C 1.776 176.396 174.700 -0.133 0.000 1.054 93 T CA 1.269 63.306 62.100 -0.104 0.000 1.135 93 T CB -0.191 68.606 68.868 -0.119 0.000 0.869 93 T HN 0.283 nan 8.240 nan 0.000 0.466 94 L N 0.180 121.347 121.223 -0.093 0.000 2.240 94 L HA 0.092 4.432 4.340 -0.000 0.000 0.211 94 L C 2.710 179.562 176.870 -0.030 0.000 1.106 94 L CA 0.585 55.389 54.840 -0.059 0.000 0.793 94 L CB -0.220 41.836 42.059 -0.006 0.000 0.927 94 L HN 0.054 nan 8.230 nan 0.000 0.446 95 R N 0.948 121.430 120.500 -0.030 0.000 2.073 95 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 95 R C 2.236 178.518 176.300 -0.030 0.000 1.134 95 R CA 1.829 57.917 56.100 -0.020 0.000 0.952 95 R CB -0.739 29.549 30.300 -0.021 0.000 0.850 95 R HN 0.262 nan 8.270 nan 0.000 0.433 96 A N 0.532 123.327 122.820 -0.042 0.000 1.908 96 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 96 A C 2.331 179.877 177.584 -0.064 0.000 1.181 96 A CA 1.670 53.675 52.037 -0.054 0.000 0.627 96 A CB -0.715 18.256 19.000 -0.048 0.000 0.818 96 A HN 0.367 nan 8.150 nan 0.000 0.445 97 L N -0.407 120.786 121.223 -0.050 0.000 2.056 97 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 97 L C 2.430 179.284 176.870 -0.026 0.000 1.078 97 L CA 1.285 56.102 54.840 -0.038 0.000 0.749 97 L CB -0.549 41.500 42.059 -0.016 0.000 0.901 97 L HN 0.414 nan 8.230 nan 0.000 0.433 98 E N -0.237 119.961 120.200 -0.004 0.000 2.338 98 E HA -0.158 4.191 4.350 -0.000 0.000 0.197 98 E C 2.009 178.613 176.600 0.007 0.000 1.007 98 E CA 0.794 57.210 56.400 0.028 0.000 0.849 98 E CB 0.047 29.769 29.700 0.037 0.000 0.774 98 E HN 0.334 nan 8.360 nan 0.000 0.506 99 L N -0.787 120.415 121.223 -0.035 0.000 2.354 99 L HA 0.173 4.513 4.340 -0.000 0.000 0.212 99 L C 1.652 178.456 176.870 -0.110 0.000 1.091 99 L CA 1.559 56.366 54.840 -0.055 0.000 0.828 99 L CB 0.262 42.283 42.059 -0.063 0.000 0.973 99 L HN 0.277 nan 8.230 nan 0.000 0.461 100 G N -2.432 106.251 108.800 -0.194 0.000 3.246 100 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.218 100 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.218 100 G C 0.521 175.160 174.900 -0.436 0.000 0.978 100 G CA -0.148 44.717 45.100 -0.393 0.000 0.825 100 G HN 0.481 nan 8.290 nan 0.000 0.546 101 A N 1.429 124.109 122.820 -0.233 0.000 2.587 101 A HA 0.448 4.768 4.320 -0.000 0.000 0.233 101 A C 1.685 179.180 177.584 -0.149 0.000 1.049 101 A CA 0.703 52.653 52.037 -0.145 0.000 0.754 101 A CB 0.117 19.085 19.000 -0.053 0.000 0.977 101 A HN 0.416 nan 8.150 nan 0.000 0.509 102 I N 0.220 120.754 120.570 -0.061 0.000 2.286 102 I HA 0.004 4.174 4.170 -0.000 0.000 0.245 102 I C 1.013 177.165 176.117 0.059 0.000 1.104 102 I CA 1.543 62.868 61.300 0.042 0.000 1.397 102 I CB -0.999 37.026 38.000 0.042 0.000 1.072 102 I HN 0.715 nan 8.210 nan 0.000 0.417 103 D N -1.430 118.996 120.400 0.044 0.000 2.946 103 D HA 0.396 5.035 4.640 -0.000 0.000 0.337 103 D C -1.494 174.891 176.300 0.141 0.000 1.332 103 D CA -0.290 53.736 54.000 0.043 0.000 0.935 103 D CB 1.932 42.683 40.800 -0.081 0.000 1.440 103 D HN -0.109 nan 8.370 nan 0.000 0.540 104 F N -1.245 118.650 119.950 -0.091 0.000 2.693 104 F HA 0.715 5.242 4.527 -0.000 0.000 0.309 104 F C -1.712 174.030 175.800 -0.097 0.000 1.129 104 F CA -0.846 57.101 58.000 -0.088 0.000 0.948 104 F CB 0.841 39.780 39.000 -0.102 0.000 1.315 104 F HN 0.052 nan 8.300 nan 0.000 0.447 105 V N 0.944 120.914 119.914 0.093 0.000 2.769 105 V HA 0.784 4.904 4.120 -0.000 0.000 0.312 105 V C -0.410 175.818 176.094 0.224 0.000 1.061 105 V CA -0.389 61.945 62.300 0.056 0.000 0.931 105 V CB 2.213 34.071 31.823 0.059 0.000 1.010 105 V HN 1.087 nan 8.190 nan 0.000 0.433 106 T N 0.591 115.269 114.554 0.207 0.000 2.888 106 T HA 0.834 5.184 4.350 -0.000 0.000 0.284 106 T C -0.713 174.056 174.700 0.115 0.000 1.017 106 T CA -0.900 61.334 62.100 0.222 0.000 1.022 106 T CB 1.708 70.714 68.868 0.230 0.000 1.013 106 T HN 0.824 nan 8.240 nan 0.000 0.465 107 K N 0.224 120.639 120.400 0.025 0.000 2.956 107 K HA 0.334 4.654 4.320 -0.000 0.000 0.239 107 K C -3.162 173.386 176.600 -0.086 0.000 1.253 107 K CA -1.448 54.725 56.287 -0.190 0.000 0.963 107 K CB 0.518 32.790 32.500 -0.380 0.000 1.297 107 K HN 0.231 nan 8.250 nan 0.000 0.566 108 P HA -0.286 nan 4.420 nan 0.000 0.140 108 P C 0.236 177.521 177.300 -0.025 0.000 0.817 108 P CA 1.150 64.243 63.100 -0.013 0.000 1.248 108 P CB 0.259 31.951 31.700 -0.012 0.000 1.542 109 Q N -0.415 119.378 119.800 -0.012 0.000 3.458 109 Q HA -0.273 4.066 4.340 -0.000 0.000 0.210 109 Q C -0.741 175.247 176.000 -0.021 0.000 2.737 109 Q CA 1.734 57.532 55.803 -0.010 0.000 0.294 109 Q CB -1.347 27.385 28.738 -0.010 0.000 0.233 109 Q HN 0.415 nan 8.270 nan 0.000 0.500 110 L N -1.235 119.959 121.223 -0.048 0.000 2.357 110 L HA 0.760 5.100 4.340 -0.000 0.000 0.244 110 L C 0.441 177.227 176.870 -0.140 0.000 1.115 110 L CA 0.371 55.173 54.840 -0.063 0.000 0.919 110 L CB 1.121 43.158 42.059 -0.037 0.000 1.532 110 L HN 0.197 nan 8.230 nan 0.000 0.416 111 G N 1.250 109.961 108.800 -0.149 0.000 3.471 111 G HA2 0.329 4.289 3.960 -0.000 0.000 0.254 111 G HA3 0.329 4.289 3.960 -0.000 0.000 0.254 111 G C -0.395 174.435 174.900 -0.117 0.000 1.199 111 G CA 0.234 45.197 45.100 -0.228 0.000 1.683 111 G HN 0.322 nan 8.290 nan 0.000 0.625 112 I N -1.245 119.266 120.570 -0.099 0.000 2.607 112 I HA 0.624 4.794 4.170 -0.000 0.000 0.305 112 I C 1.000 177.087 176.117 -0.049 0.000 0.995 112 I CA -1.003 60.264 61.300 -0.056 0.000 1.148 112 I CB 1.477 39.455 38.000 -0.038 0.000 1.323 112 I HN 0.247 nan 8.210 nan 0.000 0.461 113 R N 1.867 122.349 120.500 -0.030 0.000 3.989 113 R HA -0.230 4.110 4.340 -0.000 0.000 0.377 113 R C -1.033 175.254 176.300 -0.022 0.000 1.158 113 R CA 1.555 57.643 56.100 -0.020 0.000 1.035 113 R CB -2.092 28.199 30.300 -0.015 0.000 1.557 113 R HN 0.877 nan 8.270 nan 0.000 0.551 114 E N -2.769 117.410 120.200 -0.036 0.000 2.423 114 E HA 0.601 4.951 4.350 -0.000 0.000 0.280 114 E C -0.332 176.250 176.600 -0.029 0.000 1.030 114 E CA -0.812 55.568 56.400 -0.034 0.000 0.812 114 E CB 0.919 30.587 29.700 -0.054 0.000 1.313 114 E HN 0.089 nan 8.360 nan 0.000 0.456 115 G N 1.036 109.835 108.800 -0.002 0.000 2.348 115 G HA2 0.318 4.278 3.960 -0.000 0.000 0.312 115 G HA3 0.318 4.278 3.960 -0.000 0.000 0.312 115 G C 0.617 175.556 174.900 0.065 0.000 1.126 115 G CA -0.657 44.456 45.100 0.022 0.000 0.865 115 G HN 0.451 nan 8.290 nan 0.000 0.474 116 M N 2.095 121.740 119.600 0.075 0.000 2.073 116 M HA -0.124 4.356 4.480 -0.000 0.000 0.258 116 M C 2.457 178.843 176.300 0.144 0.000 1.070 116 M CA 1.387 56.769 55.300 0.136 0.000 1.103 116 M CB -0.875 31.781 32.600 0.094 0.000 1.321 116 M HN 0.650 nan 8.290 nan 0.000 0.405 117 L N 0.266 121.539 121.223 0.084 0.000 1.989 117 L HA -0.197 4.142 4.340 -0.000 0.000 0.211 117 L C 2.499 179.414 176.870 0.075 0.000 1.071 117 L CA 1.971 56.850 54.840 0.064 0.000 0.749 117 L CB -0.532 41.549 42.059 0.037 0.000 0.890 117 L HN 0.289 nan 8.230 nan 0.000 0.431 118 A N -1.249 121.617 122.820 0.077 0.000 1.978 118 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 118 A C 2.167 179.819 177.584 0.113 0.000 1.170 118 A CA 1.914 53.992 52.037 0.069 0.000 0.636 118 A CB -1.084 17.948 19.000 0.054 0.000 0.810 118 A HN 0.697 nan 8.150 nan 0.000 0.448 119 Y N 0.493 120.796 120.300 0.004 0.000 2.220 119 Y HA -0.090 4.460 4.550 -0.000 0.000 0.291 119 Y C 2.866 178.777 175.900 0.017 0.000 1.129 119 Y CA 1.258 59.361 58.100 0.006 0.000 1.161 119 Y CB -0.729 37.740 38.460 0.014 0.000 0.997 119 Y HN 0.312 nan 8.280 nan 0.000 0.522 120 S N -0.405 115.278 115.700 -0.029 0.000 2.383 120 S HA -0.171 4.299 4.470 -0.000 0.000 0.227 120 S C 2.077 176.669 174.600 -0.014 0.000 1.026 120 S CA 1.364 59.532 58.200 -0.054 0.000 0.981 120 S CB -0.435 62.799 63.200 0.056 0.000 0.818 120 S HN 0.575 nan 8.310 nan 0.000 0.472 121 E N 0.218 120.420 120.200 0.004 0.000 2.208 121 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 121 E C 1.848 178.386 176.600 -0.102 0.000 0.988 121 E CA 0.720 57.099 56.400 -0.033 0.000 0.828 121 E CB -0.172 29.521 29.700 -0.011 0.000 0.763 121 E HN 0.524 nan 8.360 nan 0.000 0.478 122 M N 0.361 119.904 119.600 -0.095 0.000 2.099 122 M HA -0.084 4.396 4.480 -0.000 0.000 0.262 122 M C 1.999 178.197 176.300 -0.169 0.000 1.067 122 M CA 1.216 56.449 55.300 -0.111 0.000 1.124 122 M CB -0.310 32.262 32.600 -0.048 0.000 1.353 122 M HN 0.044 nan 8.290 nan 0.000 0.410 123 I N -0.022 120.404 120.570 -0.240 0.000 2.208 123 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 123 I C 2.401 178.378 176.117 -0.233 0.000 1.097 123 I CA 1.350 62.497 61.300 -0.255 0.000 1.363 123 I CB -0.714 37.082 38.000 -0.339 0.000 1.051 123 I HN 0.413 nan 8.210 nan 0.000 0.413 124 A N 1.188 123.826 122.820 -0.303 0.000 1.851 124 A HA -0.283 4.037 4.320 -0.000 0.000 0.216 124 A C 2.232 179.649 177.584 -0.277 0.000 1.195 124 A CA 2.210 53.975 52.037 -0.454 0.000 0.622 124 A CB -0.914 17.623 19.000 -0.772 0.000 0.831 124 A HN 0.637 nan 8.150 nan 0.000 0.444 125 E N -0.683 119.394 120.200 -0.205 0.000 2.150 125 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 125 E C 1.802 178.329 176.600 -0.120 0.000 0.985 125 E CA 1.370 57.685 56.400 -0.142 0.000 0.814 125 E CB -0.207 29.425 29.700 -0.114 0.000 0.752 125 E HN 0.377 nan 8.360 nan 0.000 0.466 126 K N 0.836 121.157 120.400 -0.131 0.000 2.097 126 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 126 K C 2.007 178.552 176.600 -0.091 0.000 1.050 126 K CA 0.841 57.060 56.287 -0.113 0.000 0.938 126 K CB -0.317 32.108 32.500 -0.125 0.000 0.718 126 K HN 0.041 nan 8.250 nan 0.000 0.442 127 V N 0.565 120.416 119.914 -0.105 0.000 2.427 127 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 127 V C 2.116 178.168 176.094 -0.071 0.000 1.051 127 V CA 1.606 63.855 62.300 -0.084 0.000 1.048 127 V CB -0.323 31.441 31.823 -0.099 0.000 0.666 127 V HN 0.254 nan 8.190 nan 0.000 0.456 128 R N -0.270 120.179 120.500 -0.085 0.000 2.066 128 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 128 R C 2.431 178.705 176.300 -0.043 0.000 1.131 128 R CA 1.996 58.058 56.100 -0.063 0.000 0.955 128 R CB -0.780 29.477 30.300 -0.072 0.000 0.851 128 R HN 0.485 nan 8.270 nan 0.000 0.432 129 T N 0.811 115.337 114.554 -0.046 0.000 2.720 129 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 129 T C 1.931 176.621 174.700 -0.017 0.000 1.037 129 T CA 1.480 63.562 62.100 -0.029 0.000 1.144 129 T CB -0.278 68.569 68.868 -0.035 0.000 0.864 129 T HN 0.385 nan 8.240 nan 0.000 0.444 130 A N 1.343 124.149 122.820 -0.023 0.000 1.930 130 A HA 0.263 4.583 4.320 -0.000 0.000 0.217 130 A C 2.619 180.200 177.584 -0.005 0.000 1.175 130 A CA 1.577 53.609 52.037 -0.009 0.000 0.627 130 A CB -0.971 18.019 19.000 -0.017 0.000 0.815 130 A HN 0.505 nan 8.150 nan 0.000 0.443 131 A N -0.647 122.165 122.820 -0.013 0.000 2.015 131 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 131 A C 2.070 179.653 177.584 -0.002 0.000 1.163 131 A CA 1.639 53.671 52.037 -0.008 0.000 0.646 131 A CB -0.222 18.769 19.000 -0.015 0.000 0.806 131 A HN 0.435 nan 8.150 nan 0.000 0.448 132 R N -0.650 119.850 120.500 -0.001 0.000 2.365 132 R HA 0.408 4.748 4.340 -0.000 0.000 0.223 132 R C 0.779 177.085 176.300 0.011 0.000 0.899 132 R CA 0.565 56.668 56.100 0.005 0.000 1.059 132 R CB -0.166 30.136 30.300 0.004 0.000 1.086 132 R HN 0.368 nan 8.270 nan 0.000 0.522 133 A N 1.514 124.342 122.820 0.013 0.000 2.531 133 A HA 0.014 4.334 4.320 -0.000 0.000 0.236 133 A C 0.013 177.608 177.584 0.019 0.000 1.062 133 A CA -0.030 52.020 52.037 0.021 0.000 0.760 133 A CB 0.008 19.031 19.000 0.038 0.000 0.995 133 A HN 0.318 nan 8.150 nan 0.000 0.501 134 R N 2.666 123.169 120.500 0.006 0.000 2.893 134 R HA 0.211 4.551 4.340 -0.000 0.000 0.243 134 R C 0.017 176.318 176.300 0.002 0.000 1.481 134 R CA -0.424 55.669 56.100 -0.011 0.000 1.250 134 R CB -0.503 29.772 30.300 -0.041 0.000 1.213 134 R HN 0.678 nan 8.270 nan 0.000 0.609 135 I N 2.928 123.519 120.570 0.036 0.000 2.315 135 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 135 I C 2.134 178.289 176.117 0.063 0.000 1.125 135 I CA 1.551 62.898 61.300 0.078 0.000 1.392 135 I CB -0.332 37.700 38.000 0.053 0.000 1.065 135 I HN 0.672 nan 8.210 nan 0.000 0.424 136 A N 0.060 122.889 122.820 0.014 0.000 2.067 136 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 136 A C 2.464 180.032 177.584 -0.027 0.000 1.158 136 A CA 1.328 53.364 52.037 -0.001 0.000 0.661 136 A CB -0.797 18.193 19.000 -0.017 0.000 0.801 136 A HN 0.386 nan 8.150 nan 0.000 0.452 137 A N -1.533 121.241 122.820 -0.077 0.000 2.121 137 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 137 A C 1.676 179.154 177.584 -0.177 0.000 1.154 137 A CA 1.092 53.037 52.037 -0.154 0.000 0.679 137 A CB -0.659 18.208 19.000 -0.222 0.000 0.795 137 A HN 0.615 nan 8.150 nan 0.000 0.458 138 H N -0.423 118.630 119.070 -0.029 0.000 2.524 138 H HA 0.167 4.723 4.556 -0.000 0.000 0.280 138 H C 0.151 175.474 175.328 -0.009 0.000 1.018 138 H CA 0.052 56.090 56.048 -0.017 0.000 1.165 138 H CB -0.060 29.695 29.762 -0.012 0.000 1.411 138 H HN 0.425 nan 8.280 nan 0.000 0.569 139 K N 2.630 123.076 120.400 0.077 0.000 2.484 139 K HA 0.021 4.341 4.320 -0.000 0.000 0.280 139 K C -2.297 174.338 176.600 0.059 0.000 1.013 139 K CA -1.377 54.941 56.287 0.051 0.000 1.029 139 K CB 0.343 32.855 32.500 0.020 0.000 0.902 139 K HN 0.017 nan 8.250 nan 0.000 0.481 140 P HA -0.085 nan 4.420 nan 0.000 0.261 140 P C -0.833 176.507 177.300 0.066 0.000 1.183 140 P CA 0.667 63.807 63.100 0.066 0.000 0.761 140 P CB 0.393 32.121 31.700 0.047 0.000 0.785 141 M N 2.672 122.332 119.600 0.100 0.000 2.238 141 M HA 0.521 5.001 4.480 -0.000 0.000 0.278 141 M C -1.025 175.371 176.300 0.160 0.000 1.040 141 M CA -0.766 54.602 55.300 0.113 0.000 0.969 141 M CB 2.004 34.661 32.600 0.095 0.000 1.694 141 M HN 0.354 nan 8.290 nan 0.000 0.472 142 A N 3.507 126.386 122.820 0.098 0.000 2.524 142 A HA 0.592 4.912 4.320 -0.000 0.000 0.250 142 A C 0.349 177.988 177.584 0.091 0.000 1.078 142 A CA 0.230 52.307 52.037 0.066 0.000 0.761 142 A CB -0.090 18.933 19.000 0.039 0.000 1.012 142 A HN 0.981 nan 8.150 nan 0.000 0.500 143 A N 4.710 127.522 122.820 -0.014 0.000 2.386 143 A HA 0.604 4.924 4.320 -0.000 0.000 0.248 143 A C -1.870 175.715 177.584 0.002 0.000 1.082 143 A CA -1.119 50.862 52.037 -0.093 0.000 0.789 143 A CB -0.412 18.357 19.000 -0.386 0.000 1.025 143 A HN 0.728 nan 8.150 nan 0.000 0.490 144 P HA 0.193 nan 4.420 nan 0.000 0.274 144 P C 0.792 178.096 177.300 0.007 0.000 1.237 144 P CA 0.182 63.302 63.100 0.034 0.000 0.793 144 P CB 0.813 32.544 31.700 0.051 0.000 0.977 145 T N -2.571 111.988 114.554 0.008 0.000 2.866 145 T HA -0.065 4.285 4.350 -0.000 0.000 0.250 145 T C 1.229 175.933 174.700 0.007 0.000 1.033 145 T CA 1.858 63.959 62.100 0.001 0.000 1.145 145 T CB -1.526 67.342 68.868 0.001 0.000 0.866 145 T HN 0.578 nan 8.240 nan 0.000 0.434 146 T N 2.764 117.326 114.554 0.013 0.000 13.229 146 T HA -0.342 4.008 4.350 -0.000 0.000 0.419 146 T C 0.562 175.269 174.700 0.012 0.000 1.441 146 T CA 1.852 63.962 62.100 0.016 0.000 2.359 146 T CB -2.428 66.455 68.868 0.026 0.000 2.807 146 T HN 1.171 nan 8.240 nan 0.000 0.623 147 L N 0.421 121.652 121.223 0.013 0.000 2.276 147 L HA 0.760 5.100 4.340 -0.000 0.000 0.286 147 L C 0.588 177.461 176.870 0.005 0.000 1.061 147 L CA -0.829 54.017 54.840 0.009 0.000 0.807 147 L CB 0.905 42.971 42.059 0.013 0.000 1.177 147 L HN 0.367 nan 8.230 nan 0.000 0.429 148 K N 2.593 122.994 120.400 0.002 0.000 2.618 148 K HA 0.421 4.741 4.320 -0.000 0.000 0.205 148 K C -0.308 176.291 176.600 -0.002 0.000 1.445 148 K CA 0.133 56.419 56.287 -0.002 0.000 1.034 148 K CB 1.567 34.065 32.500 -0.003 0.000 1.209 148 K HN 0.788 nan 8.250 nan 0.000 0.627 149 A N 0.502 123.321 122.820 -0.001 0.000 2.430 149 A HA 0.915 5.235 4.320 -0.000 0.000 0.300 149 A C -0.170 177.413 177.584 -0.000 0.000 1.124 149 A CA -0.228 51.809 52.037 -0.001 0.000 0.766 149 A CB 1.801 20.800 19.000 -0.002 0.000 1.328 149 A HN 0.212 nan 8.150 nan 0.000 0.424 150 G N -0.168 108.632 108.800 0.000 0.000 2.340 150 G HA2 0.422 4.382 3.960 -0.000 0.000 0.527 150 G HA3 0.422 4.382 3.960 -0.000 0.000 0.527 150 G C -3.524 171.378 174.900 0.004 0.000 1.381 150 G CA -0.168 44.933 45.100 0.001 0.000 1.001 150 G HN 0.916 nan 8.290 nan 0.000 0.626 151 P HA 0.661 nan 4.420 nan 0.000 0.287 151 P C -0.052 177.256 177.300 0.012 0.000 1.290 151 P CA -0.882 62.223 63.100 0.008 0.000 0.889 151 P CB 1.294 32.997 31.700 0.005 0.000 1.190 152 L N 1.336 122.569 121.223 0.016 0.000 2.513 152 L HA 0.144 4.484 4.340 -0.000 0.000 0.272 152 L C 0.861 177.745 176.870 0.023 0.000 1.187 152 L CA -0.076 54.778 54.840 0.024 0.000 0.895 152 L CB -0.575 41.501 42.059 0.028 0.000 1.147 152 L HN 0.229 nan 8.230 nan 0.000 0.483 153 L N 2.145 123.385 121.223 0.029 0.000 2.468 153 L HA 0.241 4.581 4.340 -0.000 0.000 0.254 153 L C 1.031 177.920 176.870 0.032 0.000 1.171 153 L CA -0.247 54.610 54.840 0.028 0.000 0.809 153 L CB 1.177 43.256 42.059 0.034 0.000 1.155 153 L HN 0.668 nan 8.230 nan 0.000 0.473 154 S N -0.019 115.696 115.700 0.026 0.000 2.558 154 S HA -0.073 4.397 4.470 -0.000 0.000 0.287 154 S C 1.117 175.740 174.600 0.038 0.000 1.321 154 S CA -0.248 57.965 58.200 0.021 0.000 1.048 154 S CB 0.666 63.874 63.200 0.014 0.000 0.844 154 S HN 0.598 nan 8.310 nan 0.000 0.512 155 S N 2.452 118.162 115.700 0.018 0.000 2.603 155 S HA 0.025 4.495 4.470 -0.000 0.000 0.229 155 S C 1.523 176.147 174.600 0.040 0.000 0.972 155 S CA 0.105 58.323 58.200 0.030 0.000 0.935 155 S CB -0.219 62.971 63.200 -0.016 0.000 0.769 155 S HN 0.692 nan 8.310 nan 0.000 0.536 156 E N 0.940 121.156 120.200 0.026 0.000 2.299 156 E HA 0.045 4.394 4.350 -0.000 0.000 0.193 156 E C 0.171 176.944 176.600 0.289 0.000 0.998 156 E CA 0.540 56.993 56.400 0.088 0.000 0.851 156 E CB 0.139 29.854 29.700 0.025 0.000 0.795 156 E HN 0.195 nan 8.360 nan 0.000 0.492 157 K N 1.058 121.567 120.400 0.181 0.000 2.401 157 K HA 0.238 4.557 4.320 -0.000 0.000 0.278 157 K C 0.165 176.864 176.600 0.165 0.000 1.018 157 K CA -0.245 56.129 56.287 0.144 0.000 0.981 157 K CB 0.422 32.976 32.500 0.090 0.000 0.933 157 K HN -0.025 nan 8.250 nan 0.000 0.477 158 L N 2.362 123.647 121.223 0.102 0.000 2.622 158 L HA 0.566 4.906 4.340 -0.000 0.000 0.258 158 L C -1.651 175.243 176.870 0.040 0.000 0.996 158 L CA -0.489 54.383 54.840 0.054 0.000 0.858 158 L CB 1.710 43.727 42.059 -0.068 0.000 1.449 158 L HN 0.600 nan 8.230 nan 0.000 0.411 159 I N 2.943 123.545 120.570 0.053 0.000 2.466 159 I HA 0.758 4.928 4.170 -0.000 0.000 0.289 159 I C -0.450 175.715 176.117 0.079 0.000 1.026 159 I CA -0.717 60.619 61.300 0.061 0.000 1.078 159 I CB 1.906 39.953 38.000 0.078 0.000 1.249 159 I HN 0.783 nan 8.210 nan 0.000 0.429 160 A N 7.684 130.553 122.820 0.081 0.000 2.337 160 A HA 0.943 5.263 4.320 -0.000 0.000 0.329 160 A C -0.747 177.031 177.584 0.324 0.000 1.146 160 A CA -0.466 51.689 52.037 0.197 0.000 0.800 160 A CB 1.122 20.242 19.000 0.201 0.000 1.220 160 A HN 0.691 nan 8.150 nan 0.000 0.472 161 I N 0.889 121.681 120.570 0.370 0.000 2.722 161 I HA 0.583 4.753 4.170 -0.000 0.000 0.295 161 I C 0.258 176.462 176.117 0.144 0.000 1.161 161 I CA -0.554 60.934 61.300 0.313 0.000 1.032 161 I CB 2.809 40.911 38.000 0.170 0.000 1.244 161 I HN 0.790 nan 8.210 nan 0.000 0.421 162 G N 3.272 112.119 108.800 0.079 0.000 2.571 162 G HA2 0.897 4.856 3.960 -0.000 0.000 0.304 162 G HA3 0.897 4.856 3.960 -0.000 0.000 0.304 162 G C -1.521 173.295 174.900 -0.139 0.000 1.314 162 G CA -0.482 44.506 45.100 -0.187 0.000 0.975 162 G HN 0.877 nan 8.290 nan 0.000 0.485 163 A N 0.481 123.154 122.820 -0.246 0.000 2.586 163 A HA 0.925 5.245 4.320 -0.000 0.000 0.290 163 A C -0.232 177.102 177.584 -0.416 0.000 1.086 163 A CA 0.335 52.236 52.037 -0.226 0.000 0.665 163 A CB 1.316 20.267 19.000 -0.081 0.000 1.279 163 A HN 1.655 nan 8.150 nan 0.000 0.423 164 S N -1.548 113.974 115.700 -0.297 0.000 4.143 164 S HA 0.481 4.951 4.470 -0.000 0.000 0.215 164 S C -0.335 174.194 174.600 -0.118 0.000 1.163 164 S CA 0.645 58.684 58.200 -0.268 0.000 1.458 164 S CB 0.166 63.211 63.200 -0.259 0.000 1.636 164 S HN 1.197 nan 8.310 nan 0.000 0.716 165 T N 2.164 116.675 114.554 -0.072 0.000 2.778 165 T HA 0.418 4.768 4.350 -0.000 0.000 0.282 165 T C 1.048 175.737 174.700 -0.019 0.000 0.983 165 T CA 1.362 63.440 62.100 -0.038 0.000 1.193 165 T CB -0.324 68.531 68.868 -0.021 0.000 0.938 165 T HN 1.393 nan 8.240 nan 0.000 0.523 166 G N 3.051 111.859 108.800 0.013 0.000 2.195 166 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.246 166 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.246 166 G C 1.250 176.155 174.900 0.008 0.000 0.984 166 G CA 0.296 45.417 45.100 0.034 0.000 0.633 166 G HN 1.021 nan 8.290 nan 0.000 0.525 167 G N -0.151 108.636 108.800 -0.022 0.000 2.422 167 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.218 167 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.218 167 G C 1.629 176.548 174.900 0.033 0.000 1.146 167 G CA 2.338 47.434 45.100 -0.007 0.000 0.769 167 G HN 0.652 nan 8.290 nan 0.000 0.547 168 T N 0.351 114.863 114.554 -0.070 0.000 2.680 168 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 168 T C 2.244 177.010 174.700 0.110 0.000 1.033 168 T CA 2.019 64.029 62.100 -0.150 0.000 1.152 168 T CB -0.107 68.595 68.868 -0.276 0.000 0.859 168 T HN 0.440 nan 8.240 nan 0.000 0.452 169 E N 0.246 120.524 120.200 0.129 0.000 2.122 169 E HA 0.214 4.564 4.350 -0.000 0.000 0.190 169 E C 2.156 178.919 176.600 0.271 0.000 0.977 169 E CA 0.919 57.445 56.400 0.210 0.000 0.820 169 E CB -0.413 29.418 29.700 0.219 0.000 0.770 169 E HN 0.413 nan 8.360 nan 0.000 0.462 170 A N 0.571 123.480 122.820 0.148 0.000 1.877 170 A HA -0.138 4.181 4.320 -0.000 0.000 0.216 170 A C 2.265 179.964 177.584 0.192 0.000 1.186 170 A CA 1.433 53.537 52.037 0.112 0.000 0.620 170 A CB -0.770 18.247 19.000 0.029 0.000 0.822 170 A HN 0.320 nan 8.150 nan 0.000 0.443 171 I N -0.792 119.897 120.570 0.198 0.000 2.194 171 I HA -0.299 3.870 4.170 -0.000 0.000 0.246 171 I C 2.711 178.939 176.117 0.184 0.000 1.093 171 I CA 1.732 63.157 61.300 0.208 0.000 1.355 171 I CB -0.244 37.943 38.000 0.311 0.000 1.046 171 I HN 0.350 nan 8.210 nan 0.000 0.413 172 R N -0.031 120.595 120.500 0.210 0.000 2.091 172 R HA -0.216 4.124 4.340 -0.000 0.000 0.238 172 R C 2.268 178.595 176.300 0.045 0.000 1.136 172 R CA 1.823 57.992 56.100 0.114 0.000 0.959 172 R CB -0.296 30.063 30.300 0.099 0.000 0.856 172 R HN 0.420 nan 8.270 nan 0.000 0.437 173 H N -0.829 118.279 119.070 0.062 0.000 2.491 173 H HA -0.086 4.470 4.556 -0.000 0.000 0.290 173 H C 1.867 177.221 175.328 0.042 0.000 1.050 173 H CA 1.471 57.546 56.048 0.046 0.000 1.309 173 H CB 0.157 29.943 29.762 0.040 0.000 1.392 173 H HN 0.213 nan 8.280 nan 0.000 0.554 174 V N -2.208 117.803 119.914 0.161 0.000 2.599 174 V HA -0.008 4.112 4.120 -0.000 0.000 0.245 174 V C 1.869 178.005 176.094 0.070 0.000 1.046 174 V CA 0.931 63.297 62.300 0.110 0.000 1.065 174 V CB -0.366 31.521 31.823 0.106 0.000 0.703 174 V HN 0.291 nan 8.190 nan 0.000 0.464 175 L N -0.344 120.912 121.223 0.055 0.000 2.168 175 L HA 0.021 4.361 4.340 -0.000 0.000 0.203 175 L C 2.851 179.720 176.870 -0.003 0.000 1.078 175 L CA 1.579 56.432 54.840 0.020 0.000 0.780 175 L CB -0.591 41.468 42.059 0.001 0.000 0.939 175 L HN 0.366 nan 8.230 nan 0.000 0.451 176 Q N 0.831 120.623 119.800 -0.014 0.000 2.062 176 Q HA -0.217 4.123 4.340 -0.000 0.000 0.209 176 Q C -0.732 175.251 176.000 -0.027 0.000 0.996 176 Q CA 2.439 58.220 55.803 -0.036 0.000 0.859 176 Q CB -0.709 27.988 28.738 -0.069 0.000 0.920 176 Q HN 0.299 nan 8.270 nan 0.000 0.415 177 P HA -0.060 nan 4.420 nan 0.000 0.230 177 P C -0.240 177.059 177.300 -0.002 0.000 1.158 177 P CA 0.719 63.815 63.100 -0.005 0.000 0.769 177 P CB -0.119 31.587 31.700 0.010 0.000 0.807 178 L N 2.111 123.334 121.223 -0.000 0.000 2.485 178 L HA 0.142 4.482 4.340 -0.000 0.000 0.275 178 L C -1.710 175.155 176.870 -0.009 0.000 1.207 178 L CA -1.729 53.112 54.840 0.001 0.000 0.855 178 L CB -0.328 41.734 42.059 0.005 0.000 1.114 178 L HN -0.061 nan 8.230 nan 0.000 0.485 179 P HA 0.043 nan 4.420 nan 0.000 0.281 179 P C 0.413 177.706 177.300 -0.011 0.000 1.249 179 P CA -0.653 62.442 63.100 -0.009 0.000 0.810 179 P CB 1.232 32.930 31.700 -0.002 0.000 1.008 180 L N 2.076 123.288 121.223 -0.018 0.000 2.349 180 L HA -0.135 4.205 4.340 -0.000 0.000 0.220 180 L C 1.969 178.839 176.870 -0.000 0.000 1.130 180 L CA 1.880 56.706 54.840 -0.023 0.000 0.791 180 L CB -1.845 40.197 42.059 -0.028 0.000 0.918 180 L HN 0.426 nan 8.230 nan 0.000 0.444 181 S N -3.371 112.334 115.700 0.008 0.000 2.631 181 S HA 0.080 4.550 4.470 -0.000 0.000 0.217 181 S C 1.050 175.668 174.600 0.031 0.000 0.958 181 S CA -0.110 58.102 58.200 0.020 0.000 0.920 181 S CB -0.242 62.966 63.200 0.015 0.000 0.776 181 S HN 0.319 nan 8.310 nan 0.000 0.517 182 S N 3.501 119.219 115.700 0.030 0.000 2.572 182 S HA 0.325 4.795 4.470 -0.000 0.000 0.279 182 S C -2.402 172.239 174.600 0.069 0.000 1.341 182 S CA -1.383 56.842 58.200 0.042 0.000 1.043 182 S CB 0.143 63.363 63.200 0.033 0.000 0.887 182 S HN 0.130 nan 8.310 nan 0.000 0.516 183 P HA 0.119 nan 4.420 nan 0.000 0.270 183 P C -0.808 176.570 177.300 0.131 0.000 1.221 183 P CA -0.184 62.976 63.100 0.101 0.000 0.788 183 P CB 0.092 31.846 31.700 0.089 0.000 0.904 184 A N 1.123 124.046 122.820 0.172 0.000 2.483 184 A HA 0.361 4.681 4.320 -0.000 0.000 0.238 184 A C -0.247 177.449 177.584 0.187 0.000 1.070 184 A CA 0.032 52.212 52.037 0.239 0.000 0.770 184 A CB -0.272 18.890 19.000 0.269 0.000 1.008 184 A HN 0.338 nan 8.150 nan 0.000 0.497 185 V N 3.256 123.309 119.914 0.231 0.000 2.483 185 V HA 0.477 4.597 4.120 -0.000 0.000 0.297 185 V C -0.149 176.091 176.094 0.244 0.000 1.027 185 V CA -0.261 62.146 62.300 0.179 0.000 0.855 185 V CB 1.098 32.995 31.823 0.123 0.000 0.995 185 V HN 0.819 nan 8.190 nan 0.000 0.424 186 I N 3.078 123.752 120.570 0.174 0.000 2.404 186 I HA 0.783 4.953 4.170 -0.000 0.000 0.293 186 I C -0.952 175.252 176.117 0.145 0.000 0.992 186 I CA -0.511 60.890 61.300 0.169 0.000 1.149 186 I CB 1.741 39.782 38.000 0.068 0.000 1.315 186 I HN 0.450 nan 8.210 nan 0.000 0.446 187 I N 4.682 125.330 120.570 0.129 0.000 2.582 187 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 187 I C -0.644 175.514 176.117 0.069 0.000 1.066 187 I CA -0.485 60.875 61.300 0.099 0.000 1.053 187 I CB 2.571 40.628 38.000 0.095 0.000 1.241 187 I HN 0.589 nan 8.210 nan 0.000 0.421 188 T N 4.328 118.889 114.554 0.011 0.000 2.842 188 T HA 0.286 4.636 4.350 -0.000 0.000 0.308 188 T C -0.504 174.170 174.700 -0.044 0.000 1.041 188 T CA -0.419 61.676 62.100 -0.008 0.000 0.964 188 T CB 0.986 69.819 68.868 -0.058 0.000 0.972 188 T HN 0.468 nan 8.240 nan 0.000 0.460 189 Q N 2.772 122.600 119.800 0.048 0.000 2.314 189 Q HA 0.232 4.572 4.340 -0.000 0.000 0.259 189 Q C -0.703 175.318 176.000 0.036 0.000 0.951 189 Q CA -0.378 55.437 55.803 0.019 0.000 0.909 189 Q CB 0.354 29.212 28.738 0.201 0.000 1.236 189 Q HN 0.694 nan 8.270 nan 0.000 0.444 190 H N 4.249 123.255 119.070 -0.107 0.000 3.191 190 H HA 0.218 4.774 4.556 -0.000 0.000 0.261 190 H C -0.363 174.911 175.328 -0.091 0.000 1.013 190 H CA 0.098 56.055 56.048 -0.151 0.000 1.457 190 H CB 0.284 29.854 29.762 -0.321 0.000 1.535 190 H HN 0.530 nan 8.280 nan 0.000 0.518 191 M N 4.189 123.841 119.600 0.087 0.000 2.520 191 M HA 0.342 4.821 4.480 -0.000 0.000 0.283 191 M C -2.673 173.676 176.300 0.082 0.000 1.237 191 M CA -2.086 53.257 55.300 0.072 0.000 0.885 191 M CB 2.522 35.217 32.600 0.158 0.000 1.727 191 M HN 0.264 nan 8.290 nan 0.000 0.468 192 P HA 0.356 nan 4.420 nan 0.000 0.274 192 P C -2.768 174.689 177.300 0.262 0.000 1.237 192 P CA -0.951 62.223 63.100 0.124 0.000 0.793 192 P CB -0.415 31.324 31.700 0.065 0.000 0.977 193 P HA -0.013 nan 4.420 nan 0.000 0.269 193 P C 0.942 178.392 177.300 0.251 0.000 1.215 193 P CA 0.925 64.140 63.100 0.191 0.000 0.780 193 P CB 0.190 31.962 31.700 0.120 0.000 0.898 194 G N 1.599 110.495 108.800 0.161 0.000 2.990 194 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.225 194 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.225 194 G C 1.005 175.938 174.900 0.056 0.000 1.304 194 G CA 0.414 45.556 45.100 0.069 0.000 0.816 194 G HN 0.425 nan 8.290 nan 0.000 0.528 195 F N 2.505 122.506 119.950 0.085 0.000 2.161 195 F HA -0.044 4.483 4.527 -0.000 0.000 0.300 195 F C 3.177 179.064 175.800 0.145 0.000 1.089 195 F CA 2.657 60.706 58.000 0.082 0.000 1.282 195 F CB -0.670 38.403 39.000 0.122 0.000 1.010 195 F HN 0.447 nan 8.300 nan 0.000 0.485 196 T N -1.866 112.901 114.554 0.354 0.000 2.833 196 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 196 T C 2.220 177.067 174.700 0.246 0.000 1.054 196 T CA 0.938 63.239 62.100 0.335 0.000 1.135 196 T CB -0.285 68.731 68.868 0.246 0.000 0.869 196 T HN 0.129 nan 8.240 nan 0.000 0.466 197 R N 1.215 121.808 120.500 0.155 0.000 2.057 197 R HA 0.050 4.390 4.340 -0.000 0.000 0.229 197 R C 2.740 179.085 176.300 0.075 0.000 1.136 197 R CA 1.553 57.703 56.100 0.084 0.000 0.952 197 R CB -0.895 29.433 30.300 0.047 0.000 0.848 197 R HN 0.481 nan 8.270 nan 0.000 0.430 198 S N 1.202 116.944 115.700 0.070 0.000 2.370 198 S HA -0.164 4.306 4.470 -0.000 0.000 0.226 198 S C 1.595 176.284 174.600 0.147 0.000 1.033 198 S CA 1.338 59.568 58.200 0.051 0.000 1.011 198 S CB -0.524 62.658 63.200 -0.030 0.000 0.852 198 S HN 0.335 nan 8.310 nan 0.000 0.457 199 F N 3.062 123.031 119.950 0.032 0.000 2.069 199 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 199 F C 2.444 178.261 175.800 0.029 0.000 1.113 199 F CA 0.967 58.996 58.000 0.048 0.000 1.214 199 F CB -1.335 37.719 39.000 0.089 0.000 0.978 199 F HN 0.180 nan 8.300 nan 0.000 0.474 200 A N 0.176 122.941 122.820 -0.091 0.000 1.908 200 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 200 A C 2.140 179.645 177.584 -0.132 0.000 1.181 200 A CA 1.966 53.859 52.037 -0.240 0.000 0.627 200 A CB -1.020 17.902 19.000 -0.131 0.000 0.818 200 A HN 0.601 nan 8.150 nan 0.000 0.445 201 E N -1.192 118.982 120.200 -0.043 0.000 2.204 201 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 201 E C 2.222 178.806 176.600 -0.026 0.000 0.989 201 E CA 1.007 57.386 56.400 -0.035 0.000 0.824 201 E CB -0.089 29.602 29.700 -0.016 0.000 0.756 201 E HN 0.609 nan 8.360 nan 0.000 0.477 202 R N 0.628 121.133 120.500 0.008 0.000 2.075 202 R HA -0.027 4.313 4.340 -0.000 0.000 0.226 202 R C 2.205 178.504 176.300 -0.002 0.000 1.114 202 R CA 0.579 56.696 56.100 0.028 0.000 0.972 202 R CB -0.012 30.344 30.300 0.093 0.000 0.869 202 R HN 0.105 nan 8.270 nan 0.000 0.437 203 L N 0.647 121.841 121.223 -0.048 0.000 2.017 203 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 203 L C 2.181 178.996 176.870 -0.091 0.000 1.073 203 L CA 1.659 56.445 54.840 -0.089 0.000 0.745 203 L CB -0.606 41.320 42.059 -0.222 0.000 0.894 203 L HN 0.310 nan 8.230 nan 0.000 0.432 204 N N 0.071 118.706 118.700 -0.107 0.000 2.258 204 N HA -0.236 4.504 4.740 -0.000 0.000 0.187 204 N C 1.687 177.152 175.510 -0.075 0.000 1.012 204 N CA 1.441 54.430 53.050 -0.102 0.000 0.870 204 N CB 0.105 38.533 38.487 -0.098 0.000 0.977 204 N HN 0.096 nan 8.380 nan 0.000 0.434 205 K N -0.273 120.094 120.400 -0.055 0.000 2.044 205 K HA 0.165 4.485 4.320 -0.000 0.000 0.204 205 K C 1.741 178.318 176.600 -0.040 0.000 1.049 205 K CA 0.776 57.038 56.287 -0.041 0.000 0.945 205 K CB -0.124 32.359 32.500 -0.027 0.000 0.724 205 K HN 0.168 nan 8.250 nan 0.000 0.440 206 L N 0.154 121.355 121.223 -0.037 0.000 2.291 206 L HA -0.021 4.319 4.340 -0.000 0.000 0.214 206 L C 0.484 177.327 176.870 -0.044 0.000 1.120 206 L CA -0.008 54.811 54.840 -0.035 0.000 0.799 206 L CB -0.203 41.841 42.059 -0.025 0.000 0.925 206 L HN 0.117 nan 8.230 nan 0.000 0.446 207 C N -0.854 118.413 119.300 -0.056 0.000 2.335 207 C HA 0.174 4.634 4.460 -0.000 0.000 0.363 207 C C 1.782 176.734 174.990 -0.064 0.000 1.198 207 C CA -0.702 58.280 59.018 -0.060 0.000 2.279 207 C CB 1.607 29.303 27.740 -0.073 0.000 2.334 207 C HN 0.373 nan 8.230 nan 0.000 0.559 208 Q N 0.396 120.160 119.800 -0.059 0.000 2.096 208 Q HA 0.001 4.341 4.340 -0.000 0.000 0.197 208 Q C 0.823 176.772 176.000 -0.086 0.000 0.964 208 Q CA 0.916 56.682 55.803 -0.061 0.000 0.838 208 Q CB -0.003 28.707 28.738 -0.045 0.000 0.906 208 Q HN 0.818 nan 8.270 nan 0.000 0.444 209 I N -0.862 119.652 120.570 -0.094 0.000 2.882 209 I HA 0.127 4.297 4.170 -0.000 0.000 0.286 209 I C -0.092 175.908 176.117 -0.194 0.000 1.139 209 I CA -0.485 60.733 61.300 -0.137 0.000 1.379 209 I CB 0.782 38.714 38.000 -0.113 0.000 1.410 209 I HN -0.205 nan 8.210 nan 0.000 0.594 210 S N 3.177 118.683 115.700 -0.322 0.000 2.565 210 S HA 0.504 4.974 4.470 -0.000 0.000 0.274 210 S C -0.196 174.222 174.600 -0.304 0.000 1.309 210 S CA -0.643 57.345 58.200 -0.353 0.000 1.043 210 S CB 1.437 64.287 63.200 -0.583 0.000 0.939 210 S HN 0.462 nan 8.310 nan 0.000 0.504 211 V N 3.838 123.616 119.914 -0.226 0.000 2.623 211 V HA 0.602 4.721 4.120 -0.000 0.000 0.304 211 V C -0.306 175.684 176.094 -0.173 0.000 1.054 211 V CA -0.829 61.343 62.300 -0.213 0.000 0.882 211 V CB 1.520 33.222 31.823 -0.203 0.000 1.002 211 V HN 0.971 nan 8.190 nan 0.000 0.424 212 K N 2.231 122.531 120.400 -0.166 0.000 2.533 212 K HA 0.640 4.960 4.320 -0.000 0.000 0.272 212 K C -0.946 175.634 176.600 -0.034 0.000 0.985 212 K CA -0.913 55.322 56.287 -0.086 0.000 0.876 212 K CB 2.868 35.339 32.500 -0.048 0.000 1.452 212 K HN 0.494 nan 8.250 nan 0.000 0.439 213 E N 1.193 121.400 120.200 0.011 0.000 2.217 213 E HA 0.217 4.567 4.350 -0.000 0.000 0.279 213 E C -0.313 176.348 176.600 0.102 0.000 1.068 213 E CA -0.331 56.102 56.400 0.055 0.000 0.882 213 E CB 0.919 30.653 29.700 0.056 0.000 1.039 213 E HN 0.630 nan 8.360 nan 0.000 0.418 214 A N 4.981 127.889 122.820 0.147 0.000 2.547 214 A HA 0.006 4.326 4.320 -0.000 0.000 0.233 214 A C 0.003 177.655 177.584 0.114 0.000 1.067 214 A CA 0.375 52.523 52.037 0.186 0.000 0.763 214 A CB 0.224 19.321 19.000 0.161 0.000 1.007 214 A HN 0.747 nan 8.150 nan 0.000 0.506 215 E N 1.324 121.585 120.200 0.101 0.000 2.321 215 E HA 0.369 4.719 4.350 -0.000 0.000 0.278 215 E C -1.411 175.217 176.600 0.047 0.000 0.902 215 E CA -0.891 55.549 56.400 0.068 0.000 0.758 215 E CB 1.008 30.748 29.700 0.067 0.000 1.213 215 E HN 0.529 nan 8.360 nan 0.000 0.426 216 D N 1.661 122.086 120.400 0.041 0.000 2.648 216 D HA 0.087 4.727 4.640 -0.000 0.000 0.229 216 D C 1.345 177.660 176.300 0.024 0.000 1.119 216 D CA 3.007 57.028 54.000 0.035 0.000 0.850 216 D CB 0.297 41.123 40.800 0.043 0.000 1.169 216 D HN 0.828 nan 8.370 nan 0.000 0.489 217 G N 2.875 111.683 108.800 0.013 0.000 2.304 217 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.252 217 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.252 217 G C 0.271 175.167 174.900 -0.006 0.000 1.014 217 G CA 0.626 45.728 45.100 0.003 0.000 0.619 217 G HN 0.843 nan 8.290 nan 0.000 0.525 218 E N 1.221 121.419 120.200 -0.003 0.000 2.415 218 E HA 0.432 4.782 4.350 -0.000 0.000 0.262 218 E C 0.473 177.045 176.600 -0.047 0.000 1.038 218 E CA -0.428 55.969 56.400 -0.004 0.000 0.921 218 E CB 0.559 30.283 29.700 0.039 0.000 0.950 218 E HN 0.549 nan 8.360 nan 0.000 0.438 219 R N 1.278 121.757 120.500 -0.035 0.000 2.694 219 R HA 0.201 4.540 4.340 -0.000 0.000 0.268 219 R C -0.681 175.547 176.300 -0.120 0.000 1.061 219 R CA -0.396 55.673 56.100 -0.052 0.000 1.133 219 R CB 0.829 31.112 30.300 -0.028 0.000 1.020 219 R HN 0.379 nan 8.270 nan 0.000 0.475 220 V N 5.093 124.938 119.914 -0.115 0.000 2.311 220 V HA 0.335 4.455 4.120 -0.000 0.000 0.275 220 V C -0.149 175.970 176.094 0.042 0.000 1.022 220 V CA -0.317 61.858 62.300 -0.209 0.000 0.830 220 V CB 0.565 32.270 31.823 -0.198 0.000 1.012 220 V HN 0.503 nan 8.190 nan 0.000 0.452 221 L N 6.493 127.795 121.223 0.130 0.000 2.309 221 L HA 0.645 4.984 4.340 -0.000 0.000 0.261 221 L C -2.317 174.696 176.870 0.237 0.000 1.021 221 L CA -2.224 52.691 54.840 0.126 0.000 0.823 221 L CB 3.004 45.084 42.059 0.036 0.000 1.366 221 L HN 0.337 nan 8.230 nan 0.000 0.423 222 P HA -0.008 nan 4.420 nan 0.000 0.270 222 P C 0.641 178.100 177.300 0.265 0.000 1.221 222 P CA 0.662 63.881 63.100 0.198 0.000 0.788 222 P CB 0.465 32.242 31.700 0.128 0.000 0.904 223 G N -0.408 108.479 108.800 0.145 0.000 2.155 223 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.257 223 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.257 223 G C -0.172 174.651 174.900 -0.128 0.000 0.983 223 G CA 0.427 45.540 45.100 0.022 0.000 0.676 223 G HN 0.768 nan 8.290 nan 0.000 0.528 224 H N -0.438 118.606 119.070 -0.043 0.000 2.768 224 H HA 0.760 5.316 4.556 -0.000 0.000 0.371 224 H C 0.109 175.322 175.328 -0.190 0.000 1.151 224 H CA 0.262 56.189 56.048 -0.202 0.000 1.165 224 H CB 2.058 31.599 29.762 -0.368 0.000 1.722 224 H HN 0.669 nan 8.280 nan 0.000 0.543 225 A N 2.138 124.822 122.820 -0.228 0.000 2.371 225 A HA 0.627 4.947 4.320 -0.000 0.000 0.311 225 A C -1.744 175.676 177.584 -0.274 0.000 1.068 225 A CA -0.624 51.340 52.037 -0.122 0.000 0.744 225 A CB 0.600 19.549 19.000 -0.085 0.000 1.239 225 A HN 0.623 nan 8.150 nan 0.000 0.435 226 Y N 2.919 123.239 120.300 0.033 0.000 2.338 226 Y HA 0.433 4.983 4.550 -0.000 0.000 0.328 226 Y C -0.019 175.885 175.900 0.007 0.000 0.965 226 Y CA -0.932 57.184 58.100 0.026 0.000 1.208 226 Y CB 1.354 39.835 38.460 0.035 0.000 1.132 226 Y HN 0.426 nan 8.280 nan 0.000 0.469 227 I N 3.370 123.996 120.570 0.094 0.000 2.342 227 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 227 I C 0.670 176.850 176.117 0.104 0.000 1.010 227 I CA -0.817 60.521 61.300 0.064 0.000 1.308 227 I CB 0.729 38.712 38.000 -0.027 0.000 1.400 227 I HN 0.687 nan 8.210 nan 0.000 0.488 228 A N 9.455 132.339 122.820 0.107 0.000 2.425 228 A HA 0.509 4.829 4.320 -0.000 0.000 0.249 228 A C -2.287 175.356 177.584 0.099 0.000 1.084 228 A CA -0.897 51.195 52.037 0.091 0.000 0.781 228 A CB -0.487 18.555 19.000 0.071 0.000 1.019 228 A HN 0.474 nan 8.150 nan 0.000 0.490 229 P HA 0.287 nan 4.420 nan 0.000 0.275 229 P C 0.444 177.784 177.300 0.066 0.000 1.227 229 P CA 0.148 63.296 63.100 0.081 0.000 0.781 229 P CB 0.776 32.514 31.700 0.062 0.000 0.906 230 G N 1.608 110.463 108.800 0.091 0.000 2.432 230 G HA2 0.169 4.129 3.960 -0.000 0.000 0.239 230 G HA3 0.169 4.129 3.960 -0.000 0.000 0.239 230 G C 0.263 175.181 174.900 0.029 0.000 1.291 230 G CA 0.066 45.211 45.100 0.075 0.000 0.863 230 G HN 0.666 nan 8.290 nan 0.000 0.560 231 D N -1.000 119.391 120.400 -0.015 0.000 2.945 231 D HA -0.160 4.480 4.640 -0.000 0.000 0.225 231 D C 0.312 176.570 176.300 -0.070 0.000 1.158 231 D CA 1.590 55.562 54.000 -0.047 0.000 0.805 231 D CB -0.994 39.802 40.800 -0.006 0.000 1.098 231 D HN 0.617 nan 8.370 nan 0.000 0.426 232 K N -0.661 119.679 120.400 -0.100 0.000 2.527 232 K HA 0.385 4.705 4.320 -0.000 0.000 0.260 232 K C -0.860 175.638 176.600 -0.170 0.000 0.937 232 K CA -0.815 55.412 56.287 -0.100 0.000 0.826 232 K CB 1.475 33.961 32.500 -0.024 0.000 1.359 232 K HN 0.041 nan 8.250 nan 0.000 0.434 233 H N 1.792 120.752 119.070 -0.184 0.000 2.472 233 H HA 0.348 4.904 4.556 -0.000 0.000 0.335 233 H C -0.835 174.309 175.328 -0.305 0.000 1.136 233 H CA -0.209 55.664 56.048 -0.291 0.000 1.264 233 H CB 1.603 31.024 29.762 -0.568 0.000 1.486 233 H HN 0.463 nan 8.280 nan 0.000 0.517 234 M N 2.864 122.451 119.600 -0.022 0.000 2.383 234 M HA 0.326 4.806 4.480 -0.000 0.000 0.325 234 M C -1.231 175.079 176.300 0.016 0.000 1.092 234 M CA -0.372 54.922 55.300 -0.010 0.000 0.961 234 M CB 1.787 34.403 32.600 0.026 0.000 1.672 234 M HN 0.702 nan 8.290 nan 0.000 0.438 235 E N 3.006 123.232 120.200 0.044 0.000 2.433 235 E HA 0.498 4.848 4.350 -0.000 0.000 0.278 235 E C -1.757 174.884 176.600 0.068 0.000 0.976 235 E CA -1.168 55.283 56.400 0.085 0.000 0.793 235 E CB 1.935 31.724 29.700 0.149 0.000 1.311 235 E HN 0.564 nan 8.360 nan 0.000 0.460 236 L N 1.179 122.453 121.223 0.085 0.000 2.371 236 L HA 0.662 5.002 4.340 -0.000 0.000 0.272 236 L C -0.691 176.266 176.870 0.145 0.000 1.124 236 L CA 0.241 55.113 54.840 0.055 0.000 0.816 236 L CB 0.940 43.002 42.059 0.004 0.000 1.129 236 L HN 0.820 nan 8.230 nan 0.000 0.448 237 A N 5.344 128.155 122.820 -0.016 0.000 2.475 237 A HA 0.933 5.253 4.320 -0.000 0.000 0.281 237 A C -1.014 176.396 177.584 -0.289 0.000 1.263 237 A CA -0.769 51.136 52.037 -0.220 0.000 0.776 237 A CB 1.392 20.341 19.000 -0.086 0.000 1.347 237 A HN 0.627 nan 8.150 nan 0.000 0.443 238 R N -0.068 120.223 120.500 -0.349 0.000 2.522 238 R HA 0.555 4.895 4.340 -0.000 0.000 0.283 238 R C -1.542 174.689 176.300 -0.114 0.000 1.074 238 R CA -0.366 55.625 56.100 -0.182 0.000 0.925 238 R CB 2.082 32.260 30.300 -0.203 0.000 1.205 238 R HN 0.579 nan 8.270 nan 0.000 0.436 239 S N 1.142 116.800 115.700 -0.071 0.000 2.596 239 S HA 0.603 5.072 4.470 -0.000 0.000 0.318 239 S C 0.627 175.197 174.600 -0.050 0.000 1.097 239 S CA 0.714 58.883 58.200 -0.052 0.000 1.080 239 S CB 1.296 64.474 63.200 -0.038 0.000 0.991 239 S HN 0.922 nan 8.310 nan 0.000 0.471 240 G N 4.163 112.938 108.800 -0.041 0.000 2.720 240 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.293 240 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.293 240 G C 0.468 175.337 174.900 -0.051 0.000 1.256 240 G CA 0.161 45.237 45.100 -0.039 0.000 0.974 240 G HN 1.789 nan 8.290 nan 0.000 0.551 241 A N 0.410 123.188 122.820 -0.070 0.000 2.568 241 A HA 0.665 4.985 4.320 -0.000 0.000 0.287 241 A C 0.099 177.584 177.584 -0.164 0.000 0.967 241 A CA 0.722 52.701 52.037 -0.097 0.000 1.004 241 A CB -0.023 18.930 19.000 -0.079 0.000 1.233 241 A HN 0.682 nan 8.150 nan 0.000 0.513 242 N N -0.792 117.813 118.700 -0.158 0.000 2.229 242 N HA 0.577 5.316 4.740 -0.000 0.000 0.298 242 N C -1.278 174.141 175.510 -0.153 0.000 1.114 242 N CA -0.669 52.253 53.050 -0.213 0.000 0.776 242 N CB 1.138 39.552 38.487 -0.122 0.000 1.501 242 N HN 0.172 nan 8.380 nan 0.000 0.474 243 Y N 1.070 121.334 120.300 -0.060 0.000 2.335 243 Y HA 0.149 4.699 4.550 -0.000 0.000 0.348 243 Y C 0.623 176.461 175.900 -0.104 0.000 1.280 243 Y CA -0.209 57.840 58.100 -0.085 0.000 1.504 243 Y CB 0.382 38.799 38.460 -0.071 0.000 1.366 243 Y HN 0.474 nan 8.280 nan 0.000 0.621 244 Q N -0.491 119.348 119.800 0.065 0.000 2.527 244 Q HA 0.474 4.814 4.340 -0.000 0.000 0.280 244 Q C -1.918 174.041 176.000 -0.069 0.000 0.977 244 Q CA -0.983 54.802 55.803 -0.030 0.000 0.837 244 Q CB 1.309 30.031 28.738 -0.027 0.000 1.454 244 Q HN 0.340 nan 8.270 nan 0.000 0.387 245 I N 1.592 122.095 120.570 -0.111 0.000 2.779 245 I HA 0.294 4.464 4.170 -0.000 0.000 0.285 245 I C -0.085 176.019 176.117 -0.022 0.000 1.134 245 I CA 0.286 61.530 61.300 -0.094 0.000 1.398 245 I CB 0.934 38.869 38.000 -0.109 0.000 1.404 245 I HN 0.765 nan 8.210 nan 0.000 0.587 246 K N 5.746 126.154 120.400 0.012 0.000 2.565 246 K HA 0.479 4.799 4.320 -0.000 0.000 0.249 246 K C -1.712 174.931 176.600 0.072 0.000 0.958 246 K CA -0.553 55.768 56.287 0.056 0.000 0.806 246 K CB 1.433 33.986 32.500 0.087 0.000 1.194 246 K HN 0.318 nan 8.250 nan 0.000 0.434 247 I N 5.045 125.660 120.570 0.074 0.000 2.377 247 I HA 0.369 4.538 4.170 -0.000 0.000 0.293 247 I C -0.266 175.924 176.117 0.121 0.000 0.987 247 I CA -0.437 60.895 61.300 0.053 0.000 1.185 247 I CB 0.984 39.012 38.000 0.047 0.000 1.341 247 I HN 0.868 nan 8.210 nan 0.000 0.455 248 H N 2.655 121.785 119.070 0.100 0.000 3.008 248 H HA 0.507 5.063 4.556 -0.000 0.000 0.354 248 H C -1.337 174.067 175.328 0.126 0.000 1.252 248 H CA -0.852 55.254 56.048 0.097 0.000 1.117 248 H CB 1.179 30.992 29.762 0.084 0.000 1.857 248 H HN 0.354 nan 8.280 nan 0.000 0.547 249 D N 1.394 121.990 120.400 0.327 0.000 2.738 249 D HA 0.201 4.841 4.640 -0.000 0.000 0.246 249 D C 0.715 177.201 176.300 0.310 0.000 1.270 249 D CA 0.053 54.190 54.000 0.229 0.000 0.833 249 D CB 0.298 41.173 40.800 0.125 0.000 1.040 249 D HN 0.771 nan 8.370 nan 0.000 0.487 250 G N 1.768 110.924 108.800 0.594 0.000 2.667 250 G HA2 0.240 4.200 3.960 -0.000 0.000 0.250 250 G HA3 0.240 4.200 3.960 -0.000 0.000 0.250 250 G C -2.407 172.715 174.900 0.370 0.000 1.212 250 G CA -0.705 44.633 45.100 0.396 0.000 0.874 250 G HN -0.020 nan 8.290 nan 0.000 0.561 251 P HA 0.185 nan 4.420 nan 0.000 0.269 251 P C -2.302 175.188 177.300 0.316 0.000 1.209 251 P CA -1.102 62.108 63.100 0.183 0.000 0.776 251 P CB 0.113 31.872 31.700 0.099 0.000 0.876 252 P HA -0.028 nan 4.420 nan 0.000 0.264 252 P C -0.624 176.781 177.300 0.176 0.000 1.183 252 P CA 0.553 63.756 63.100 0.172 0.000 0.763 252 P CB 0.284 31.982 31.700 -0.003 0.000 0.807 253 V N 4.515 124.563 119.914 0.222 0.000 2.448 253 V HA 0.220 4.340 4.120 -0.000 0.000 0.295 253 V C 0.592 176.750 176.094 0.106 0.000 1.025 253 V CA -0.370 62.010 62.300 0.134 0.000 0.859 253 V CB 0.470 32.364 31.823 0.117 0.000 0.988 253 V HN 0.675 nan 8.190 nan 0.000 0.431 254 N N 2.674 121.407 118.700 0.054 0.000 2.776 254 N HA -0.188 4.552 4.740 -0.000 0.000 0.250 254 N C 0.483 175.947 175.510 -0.077 0.000 1.112 254 N CA 0.613 53.687 53.050 0.041 0.000 0.733 254 N CB -0.873 37.689 38.487 0.125 0.000 1.097 254 N HN 0.720 nan 8.380 nan 0.000 0.558 255 R N -0.597 119.832 120.500 -0.117 0.000 3.416 255 R HA -0.192 4.148 4.340 -0.000 0.000 0.263 255 R C -1.556 174.453 176.300 -0.485 0.000 1.053 255 R CA 1.280 57.235 56.100 -0.242 0.000 0.705 255 R CB -2.032 28.115 30.300 -0.255 0.000 1.124 255 R HN 0.739 nan 8.270 nan 0.000 0.444 256 H N -1.013 117.986 119.070 -0.119 0.000 2.771 256 H HA 0.572 5.128 4.556 -0.000 0.000 0.361 256 H C -0.464 174.761 175.328 -0.172 0.000 1.108 256 H CA -0.989 54.924 56.048 -0.225 0.000 1.201 256 H CB 1.589 31.085 29.762 -0.443 0.000 1.681 256 H HN 0.180 nan 8.280 nan 0.000 0.534 257 R N 3.710 124.131 120.500 -0.130 0.000 2.713 257 R HA 0.263 4.603 4.340 -0.000 0.000 0.282 257 R C -3.211 172.943 176.300 -0.244 0.000 1.472 257 R CA -1.836 54.012 56.100 -0.421 0.000 1.060 257 R CB 1.019 31.026 30.300 -0.489 0.000 1.237 257 R HN 0.359 nan 8.270 nan 0.000 0.484 258 P HA 0.035 nan 4.420 nan 0.000 0.271 258 P C -0.854 176.478 177.300 0.053 0.000 1.216 258 P CA -0.081 62.964 63.100 -0.092 0.000 0.776 258 P CB 1.679 33.391 31.700 0.020 0.000 0.881 259 S N 1.553 117.399 115.700 0.245 0.000 2.501 259 S HA 0.266 4.736 4.470 -0.000 0.000 0.301 259 S C 1.118 175.768 174.600 0.084 0.000 1.096 259 S CA -0.815 57.515 58.200 0.217 0.000 1.063 259 S CB 0.763 64.150 63.200 0.311 0.000 1.042 259 S HN 0.104 nan 8.310 nan 0.000 0.494 260 V N 3.815 123.724 119.914 -0.008 0.000 2.626 260 V HA -0.050 4.070 4.120 -0.000 0.000 0.252 260 V C 1.970 177.819 176.094 -0.408 0.000 1.067 260 V CA 1.687 63.779 62.300 -0.348 0.000 1.081 260 V CB -0.770 30.793 31.823 -0.433 0.000 0.686 260 V HN 0.780 nan 8.190 nan 0.000 0.468 261 D N 0.414 120.729 120.400 -0.141 0.000 2.084 261 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 261 D C 2.236 178.554 176.300 0.029 0.000 0.985 261 D CA 1.214 55.168 54.000 -0.077 0.000 0.826 261 D CB -0.316 40.515 40.800 0.052 0.000 0.978 261 D HN 0.240 nan 8.370 nan 0.000 0.456 262 V N 1.041 120.996 119.914 0.069 0.000 2.282 262 V HA -0.253 3.867 4.120 -0.000 0.000 0.249 262 V C 2.474 178.619 176.094 0.085 0.000 1.057 262 V CA 1.520 63.857 62.300 0.061 0.000 1.032 262 V CB -0.494 31.255 31.823 -0.123 0.000 0.645 262 V HN 0.188 nan 8.190 nan 0.000 0.447 263 L N -1.016 120.225 121.223 0.029 0.000 2.044 263 L HA -0.034 4.306 4.340 -0.000 0.000 0.205 263 L C 2.199 179.182 176.870 0.188 0.000 1.075 263 L CA 2.007 56.882 54.840 0.058 0.000 0.747 263 L CB -0.806 41.230 42.059 -0.039 0.000 0.903 263 L HN 0.190 nan 8.230 nan 0.000 0.435 264 F N 0.229 120.156 119.950 -0.038 0.000 2.171 264 F HA -0.141 4.385 4.527 -0.000 0.000 0.300 264 F C 2.611 178.360 175.800 -0.085 0.000 1.090 264 F CA 1.511 59.459 58.000 -0.087 0.000 1.293 264 F CB -1.362 37.549 39.000 -0.148 0.000 1.013 264 F HN 0.331 nan 8.300 nan 0.000 0.486 265 H N -0.645 118.534 119.070 0.181 0.000 2.352 265 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 265 H C 2.501 177.843 175.328 0.022 0.000 1.097 265 H CA 1.931 58.024 56.048 0.075 0.000 1.311 265 H CB -0.132 29.655 29.762 0.042 0.000 1.377 265 H HN 0.204 nan 8.280 nan 0.000 0.504 266 S N 0.112 115.908 115.700 0.160 0.000 2.402 266 S HA -0.120 4.349 4.470 -0.000 0.000 0.229 266 S C 2.223 176.839 174.600 0.027 0.000 1.021 266 S CA 1.159 59.401 58.200 0.070 0.000 0.974 266 S CB -0.629 62.663 63.200 0.154 0.000 0.800 266 S HN 0.158 nan 8.310 nan 0.000 0.484 267 V N 2.425 122.379 119.914 0.068 0.000 2.379 267 V HA -0.032 4.088 4.120 -0.000 0.000 0.245 267 V C 3.172 179.261 176.094 -0.009 0.000 1.044 267 V CA 1.466 63.779 62.300 0.021 0.000 1.036 267 V CB -1.513 30.328 31.823 0.030 0.000 0.664 267 V HN 0.659 nan 8.190 nan 0.000 0.453 268 A N 0.152 122.971 122.820 -0.002 0.000 1.940 268 A HA -0.293 4.026 4.320 -0.000 0.000 0.219 268 A C 2.326 179.892 177.584 -0.030 0.000 1.176 268 A CA 2.402 54.434 52.037 -0.008 0.000 0.631 268 A CB -0.446 18.569 19.000 0.025 0.000 0.814 268 A HN 0.575 nan 8.150 nan 0.000 0.446 269 K N -1.441 118.902 120.400 -0.095 0.000 1.991 269 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 269 K C 1.883 178.357 176.600 -0.210 0.000 1.045 269 K CA 1.564 57.714 56.287 -0.228 0.000 0.937 269 K CB -0.293 31.949 32.500 -0.429 0.000 0.720 269 K HN 0.607 nan 8.250 nan 0.000 0.438 270 H N -1.146 117.966 119.070 0.070 0.000 2.547 270 H HA 0.189 4.745 4.556 -0.000 0.000 0.272 270 H C 1.451 176.889 175.328 0.184 0.000 0.971 270 H CA 1.035 57.154 56.048 0.119 0.000 1.245 270 H CB 0.660 30.503 29.762 0.136 0.000 1.440 270 H HN 0.384 nan 8.280 nan 0.000 0.540 271 A N 0.337 123.269 122.820 0.187 0.000 2.108 271 A HA 0.409 4.729 4.320 -0.000 0.000 0.206 271 A C 1.960 179.612 177.584 0.114 0.000 1.212 271 A CA 0.903 53.046 52.037 0.178 0.000 0.843 271 A CB -0.188 18.806 19.000 -0.010 0.000 0.902 271 A HN 0.422 nan 8.150 nan 0.000 0.477 272 G N 1.462 110.297 108.800 0.058 0.000 2.685 272 G HA2 -0.484 3.476 3.960 -0.000 0.000 0.329 272 G HA3 -0.484 3.476 3.960 -0.000 0.000 0.329 272 G C 1.176 176.089 174.900 0.022 0.000 1.271 272 G CA 1.744 46.862 45.100 0.031 0.000 1.003 272 G HN 1.136 nan 8.290 nan 0.000 0.549 273 R N 0.778 121.293 120.500 0.025 0.000 2.285 273 R HA 0.127 4.467 4.340 -0.000 0.000 0.213 273 R C 1.431 177.753 176.300 0.037 0.000 1.068 273 R CA 1.537 57.649 56.100 0.020 0.000 1.004 273 R CB -0.251 30.057 30.300 0.014 0.000 0.873 273 R HN 0.368 nan 8.270 nan 0.000 0.467 274 N N 0.698 119.434 118.700 0.059 0.000 2.314 274 N HA 0.147 4.887 4.740 -0.000 0.000 0.200 274 N C -0.404 175.149 175.510 0.072 0.000 1.135 274 N CA 0.472 53.569 53.050 0.079 0.000 0.835 274 N CB 1.110 39.672 38.487 0.126 0.000 0.989 274 N HN 0.358 nan 8.380 nan 0.000 0.478 275 A N -0.164 122.681 122.820 0.042 0.000 2.350 275 A HA 0.743 5.062 4.320 -0.000 0.000 0.318 275 A C -0.420 177.183 177.584 0.032 0.000 1.132 275 A CA -0.472 51.577 52.037 0.019 0.000 0.811 275 A CB 1.582 20.567 19.000 -0.026 0.000 1.313 275 A HN -0.065 nan 8.150 nan 0.000 0.454 276 V N 0.072 120.005 119.914 0.032 0.000 2.735 276 V HA 0.734 4.854 4.120 -0.000 0.000 0.310 276 V C 0.537 176.621 176.094 -0.017 0.000 1.061 276 V CA -0.036 62.304 62.300 0.066 0.000 0.913 276 V CB 2.032 33.928 31.823 0.122 0.000 1.005 276 V HN 1.283 nan 8.190 nan 0.000 0.428 277 G N 2.321 111.073 108.800 -0.080 0.000 2.448 277 G HA2 0.688 4.648 3.960 -0.000 0.000 0.324 277 G HA3 0.688 4.648 3.960 -0.000 0.000 0.324 277 G C -1.558 173.284 174.900 -0.098 0.000 1.203 277 G CA -0.568 44.385 45.100 -0.245 0.000 0.954 277 G HN 0.589 nan 8.290 nan 0.000 0.480 278 V N 2.475 122.388 119.914 -0.002 0.000 2.569 278 V HA 0.387 4.507 4.120 -0.000 0.000 0.301 278 V C -0.953 175.250 176.094 0.182 0.000 1.044 278 V CA -0.692 61.657 62.300 0.082 0.000 0.874 278 V CB 1.574 33.460 31.823 0.104 0.000 1.002 278 V HN 0.755 nan 8.190 nan 0.000 0.424 279 I N 6.022 126.672 120.570 0.133 0.000 2.336 279 I HA 0.624 4.794 4.170 -0.000 0.000 0.292 279 I C -0.486 175.669 176.117 0.064 0.000 0.991 279 I CA 0.126 61.507 61.300 0.134 0.000 1.227 279 I CB 0.892 38.955 38.000 0.105 0.000 1.366 279 I HN 0.533 nan 8.210 nan 0.000 0.466 280 L N 4.587 125.832 121.223 0.036 0.000 2.260 280 L HA 0.496 4.836 4.340 -0.000 0.000 0.265 280 L C 0.473 177.339 176.870 -0.007 0.000 1.015 280 L CA -1.174 53.680 54.840 0.024 0.000 0.826 280 L CB 1.414 43.490 42.059 0.029 0.000 1.373 280 L HN 0.498 nan 8.230 nan 0.000 0.450 281 T N -0.134 114.421 114.554 0.001 0.000 2.872 281 T HA 0.353 4.703 4.350 -0.000 0.000 0.292 281 T C -0.032 174.640 174.700 -0.047 0.000 1.036 281 T CA 0.830 62.925 62.100 -0.007 0.000 1.136 281 T CB -0.241 68.611 68.868 -0.027 0.000 1.052 281 T HN 0.901 nan 8.240 nan 0.000 0.512 282 G N 3.545 112.322 108.800 -0.037 0.000 2.325 282 G HA2 0.383 4.343 3.960 -0.000 0.000 0.297 282 G HA3 0.383 4.343 3.960 -0.000 0.000 0.297 282 G C -1.280 173.603 174.900 -0.027 0.000 1.448 282 G CA -0.669 44.398 45.100 -0.056 0.000 0.838 282 G HN 0.918 nan 8.290 nan 0.000 0.579 283 M N 0.797 120.394 119.600 -0.005 0.000 2.409 283 M HA 0.605 5.085 4.480 -0.000 0.000 0.329 283 M C 0.895 177.217 176.300 0.036 0.000 1.180 283 M CA 1.290 56.597 55.300 0.012 0.000 1.053 283 M CB 1.342 33.954 32.600 0.021 0.000 1.586 283 M HN 2.536 nan 8.290 nan 0.000 0.461 284 G N 3.002 111.815 108.800 0.022 0.000 2.660 284 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.215 284 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.215 284 G C -0.464 174.444 174.900 0.012 0.000 1.345 284 G CA 0.070 45.192 45.100 0.037 0.000 0.877 284 G HN 1.065 nan 8.290 nan 0.000 0.549 285 N N -0.014 118.703 118.700 0.028 0.000 2.187 285 N HA 0.196 4.936 4.740 -0.000 0.000 0.212 285 N C 0.069 175.597 175.510 0.029 0.000 1.152 285 N CA 0.608 53.662 53.050 0.006 0.000 0.872 285 N CB 0.489 38.975 38.487 -0.002 0.000 1.025 285 N HN 0.578 nan 8.380 nan 0.000 0.514 286 D N 0.594 121.039 120.400 0.075 0.000 2.451 286 D HA 0.347 4.987 4.640 -0.000 0.000 0.254 286 D C 1.312 177.614 176.300 0.003 0.000 1.204 286 D CA 1.902 55.953 54.000 0.084 0.000 0.896 286 D CB -0.090 40.828 40.800 0.197 0.000 1.136 286 D HN 0.497 nan 8.370 nan 0.000 0.499 287 G N 2.536 111.323 108.800 -0.022 0.000 2.253 287 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.209 287 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.209 287 G C 1.114 176.065 174.900 0.084 0.000 0.997 287 G CA 0.457 45.544 45.100 -0.022 0.000 0.640 287 G HN 0.764 nan 8.290 nan 0.000 0.496 288 A N 0.856 123.689 122.820 0.022 0.000 1.854 288 A HA 0.529 4.849 4.320 -0.000 0.000 0.214 288 A C 2.808 180.390 177.584 -0.004 0.000 1.192 288 A CA 2.923 54.959 52.037 -0.002 0.000 0.611 288 A CB -0.968 18.015 19.000 -0.029 0.000 0.832 288 A HN 1.691 nan 8.150 nan 0.000 0.442 289 A N -0.483 122.340 122.820 0.005 0.000 1.855 289 A HA 0.150 4.470 4.320 -0.000 0.000 0.215 289 A C 2.440 179.985 177.584 -0.066 0.000 1.191 289 A CA 1.905 53.955 52.037 0.021 0.000 0.613 289 A CB -1.504 17.557 19.000 0.101 0.000 0.829 289 A HN 0.800 nan 8.150 nan 0.000 0.442 290 G N -0.688 107.967 108.800 -0.242 0.000 2.462 290 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.220 290 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.220 290 G C 1.615 176.453 174.900 -0.103 0.000 1.121 290 G CA 1.309 46.076 45.100 -0.554 0.000 0.758 290 G HN 0.537 nan 8.290 nan 0.000 0.559 291 M N -0.355 119.271 119.600 0.043 0.000 2.288 291 M HA 0.182 4.662 4.480 -0.000 0.000 0.266 291 M C 2.251 178.510 176.300 -0.069 0.000 1.072 291 M CA 0.883 56.145 55.300 -0.064 0.000 1.132 291 M CB -0.026 32.563 32.600 -0.018 0.000 1.386 291 M HN 0.200 nan 8.290 nan 0.000 0.432 292 L N 1.039 122.238 121.223 -0.040 0.000 2.046 292 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 292 L C 2.421 179.327 176.870 0.059 0.000 1.077 292 L CA 2.188 57.017 54.840 -0.018 0.000 0.747 292 L CB -0.923 41.119 42.059 -0.028 0.000 0.896 292 L HN 0.322 nan 8.230 nan 0.000 0.432 293 A N -0.757 122.089 122.820 0.043 0.000 1.972 293 A HA -0.214 4.105 4.320 -0.000 0.000 0.219 293 A C 2.277 179.886 177.584 0.041 0.000 1.169 293 A CA 2.070 54.152 52.037 0.074 0.000 0.635 293 A CB -0.544 18.547 19.000 0.152 0.000 0.810 293 A HN 0.558 nan 8.150 nan 0.000 0.446 294 M N -2.548 117.044 119.600 -0.013 0.000 2.156 294 M HA -0.096 4.384 4.480 -0.000 0.000 0.264 294 M C 2.255 178.552 176.300 -0.006 0.000 1.067 294 M CA 1.713 56.979 55.300 -0.056 0.000 1.131 294 M CB -0.462 32.019 32.600 -0.198 0.000 1.368 294 M HN 0.607 nan 8.290 nan 0.000 0.416 295 Y N 1.361 121.596 120.300 -0.108 0.000 2.207 295 Y HA -0.293 4.257 4.550 -0.000 0.000 0.287 295 Y C 2.289 178.161 175.900 -0.048 0.000 1.156 295 Y CA 1.919 59.965 58.100 -0.091 0.000 1.182 295 Y CB -0.159 38.233 38.460 -0.113 0.000 0.979 295 Y HN 0.266 nan 8.280 nan 0.000 0.521 296 Q N -0.672 119.195 119.800 0.113 0.000 2.172 296 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 296 Q C 2.273 178.267 176.000 -0.009 0.000 0.964 296 Q CA 1.079 56.913 55.803 0.052 0.000 0.855 296 Q CB -0.204 28.584 28.738 0.082 0.000 0.918 296 Q HN 0.558 nan 8.270 nan 0.000 0.444 297 A N -0.411 122.404 122.820 -0.008 0.000 2.206 297 A HA 0.244 4.564 4.320 -0.000 0.000 0.211 297 A C 1.474 179.039 177.584 -0.033 0.000 1.158 297 A CA 1.064 53.094 52.037 -0.013 0.000 0.761 297 A CB -0.098 18.901 19.000 -0.002 0.000 0.801 297 A HN 0.470 nan 8.150 nan 0.000 0.473 298 G N -2.594 106.161 108.800 -0.074 0.000 2.296 298 G HA2 0.208 4.168 3.960 -0.000 0.000 0.188 298 G HA3 0.208 4.168 3.960 -0.000 0.000 0.188 298 G C 0.392 175.248 174.900 -0.074 0.000 1.000 298 G CA -0.012 45.038 45.100 -0.084 0.000 0.672 298 G HN 1.390 nan 8.290 nan 0.000 0.483 299 A N 0.811 123.594 122.820 -0.062 0.000 2.425 299 A HA 0.482 4.802 4.320 -0.000 0.000 0.249 299 A C 0.296 177.890 177.584 0.017 0.000 1.084 299 A CA -0.025 52.007 52.037 -0.009 0.000 0.781 299 A CB 0.239 19.219 19.000 -0.034 0.000 1.019 299 A HN 0.944 nan 8.150 nan 0.000 0.490 300 W N 3.856 125.108 121.300 -0.080 0.000 2.356 300 W HA 0.374 5.034 4.660 -0.000 0.000 0.311 300 W C -0.552 175.963 176.519 -0.006 0.000 1.328 300 W CA 0.411 57.734 57.345 -0.037 0.000 1.251 300 W CB 1.023 30.466 29.460 -0.027 0.000 1.280 300 W HN 0.806 nan 8.180 nan 0.000 0.524 301 T N 4.665 119.015 114.554 -0.339 0.000 2.855 301 T HA 0.700 5.050 4.350 -0.000 0.000 0.281 301 T C -0.595 173.917 174.700 -0.313 0.000 1.007 301 T CA -0.744 61.221 62.100 -0.226 0.000 1.009 301 T CB 2.321 71.109 68.868 -0.133 0.000 0.983 301 T HN 0.354 nan 8.240 nan 0.000 0.455 302 I N 1.625 122.123 120.570 -0.119 0.000 2.545 302 I HA 0.676 4.846 4.170 -0.000 0.000 0.292 302 I C -0.178 175.929 176.117 -0.017 0.000 1.040 302 I CA -1.143 60.134 61.300 -0.040 0.000 1.068 302 I CB 2.040 40.088 38.000 0.081 0.000 1.251 302 I HN 0.970 nan 8.210 nan 0.000 0.424 303 A N 5.318 128.135 122.820 -0.006 0.000 2.386 303 A HA 0.532 4.852 4.320 -0.000 0.000 0.311 303 A C -0.724 176.900 177.584 0.066 0.000 1.068 303 A CA -0.566 51.484 52.037 0.022 0.000 0.743 303 A CB 1.544 20.542 19.000 -0.003 0.000 1.258 303 A HN 0.710 nan 8.150 nan 0.000 0.429 304 Q N 1.411 121.262 119.800 0.085 0.000 2.337 304 Q HA 0.096 4.436 4.340 -0.000 0.000 0.270 304 Q C 0.253 176.347 176.000 0.156 0.000 1.002 304 Q CA -0.388 55.472 55.803 0.094 0.000 0.888 304 Q CB 0.508 29.291 28.738 0.075 0.000 1.222 304 Q HN 0.876 nan 8.270 nan 0.000 0.400 305 N N 1.806 120.548 118.700 0.070 0.000 2.444 305 N HA -0.106 4.634 4.740 -0.000 0.000 0.255 305 N C 0.448 175.853 175.510 -0.176 0.000 1.255 305 N CA 0.195 53.247 53.050 0.002 0.000 0.933 305 N CB 0.676 39.133 38.487 -0.050 0.000 1.143 305 N HN 0.815 nan 8.380 nan 0.000 0.453 306 E N 0.767 120.576 120.200 -0.652 0.000 2.038 306 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 306 E C 1.535 177.858 176.600 -0.461 0.000 1.000 306 E CA 1.663 57.403 56.400 -1.100 0.000 0.803 306 E CB -0.406 28.436 29.700 -1.431 0.000 0.750 306 E HN 0.749 nan 8.360 nan 0.000 0.448 307 A N -0.089 122.546 122.820 -0.309 0.000 2.178 307 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 307 A C 2.138 179.635 177.584 -0.145 0.000 1.157 307 A CA 1.356 53.281 52.037 -0.188 0.000 0.689 307 A CB -0.194 18.722 19.000 -0.141 0.000 0.787 307 A HN 0.218 nan 8.150 nan 0.000 0.465 308 S N -1.597 114.020 115.700 -0.139 0.000 2.486 308 S HA 0.056 4.525 4.470 -0.000 0.000 0.220 308 S C 0.599 175.124 174.600 -0.125 0.000 1.011 308 S CA -0.097 58.032 58.200 -0.119 0.000 0.921 308 S CB -0.207 62.940 63.200 -0.088 0.000 0.785 308 S HN 0.612 nan 8.310 nan 0.000 0.517 309 C N 1.964 121.205 119.300 -0.098 0.000 2.452 309 C HA 0.325 4.784 4.460 -0.000 0.000 0.379 309 C C 2.177 177.114 174.990 -0.089 0.000 1.275 309 C CA -0.792 58.192 59.018 -0.056 0.000 2.056 309 C CB 0.700 28.489 27.740 0.081 0.000 2.506 309 C HN 0.431 nan 8.230 nan 0.000 0.560 310 V N 3.986 123.824 119.914 -0.126 0.000 2.407 310 V HA 0.066 4.186 4.120 -0.000 0.000 0.245 310 V C 0.494 176.571 176.094 -0.029 0.000 1.041 310 V CA 1.662 63.886 62.300 -0.127 0.000 1.040 310 V CB -0.191 31.512 31.823 -0.201 0.000 0.671 310 V HN 0.637 nan 8.190 nan 0.000 0.455 311 V N 0.573 120.488 119.914 0.000 0.000 2.409 311 V HA 0.433 4.553 4.120 -0.000 0.000 0.290 311 V C 0.342 176.504 176.094 0.114 0.000 1.017 311 V CA -0.357 61.971 62.300 0.046 0.000 0.841 311 V CB 0.839 32.673 31.823 0.019 0.000 1.003 311 V HN 0.368 nan 8.190 nan 0.000 0.426 312 F N 3.700 123.625 119.950 -0.042 0.000 2.710 312 F HA 0.248 4.774 4.527 -0.000 0.000 0.298 312 F C 1.916 177.698 175.800 -0.030 0.000 1.137 312 F CA 0.624 58.601 58.000 -0.038 0.000 1.444 312 F CB -0.294 38.685 39.000 -0.035 0.000 1.111 312 F HN 0.586 nan 8.300 nan 0.000 0.580 313 G N 1.207 109.987 108.800 -0.033 0.000 2.719 313 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.219 313 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.219 313 G C 1.738 176.513 174.900 -0.208 0.000 1.234 313 G CA 1.608 46.636 45.100 -0.120 0.000 0.788 313 G HN 0.378 nan 8.290 nan 0.000 0.619 314 M N 0.862 120.376 119.600 -0.144 0.000 2.067 314 M HA -0.024 4.456 4.480 -0.000 0.000 0.260 314 M C -0.060 176.132 176.300 -0.180 0.000 1.069 314 M CA 1.898 57.121 55.300 -0.129 0.000 1.117 314 M CB -0.726 31.819 32.600 -0.091 0.000 1.334 314 M HN 0.172 nan 8.290 nan 0.000 0.407 315 P HA -0.169 nan 4.420 nan 0.000 0.215 315 P C 1.205 178.250 177.300 -0.425 0.000 1.153 315 P CA 1.230 64.194 63.100 -0.226 0.000 0.853 315 P CB -0.243 31.406 31.700 -0.085 0.000 0.788 316 R N 0.412 120.412 120.500 -0.832 0.000 2.097 316 R HA -0.199 4.141 4.340 -0.000 0.000 0.236 316 R C 2.058 178.136 176.300 -0.370 0.000 1.135 316 R CA 1.752 57.344 56.100 -0.846 0.000 0.934 316 R CB -0.628 29.127 30.300 -0.909 0.000 0.846 316 R HN 0.093 nan 8.270 nan 0.000 0.431 317 E N 0.238 120.274 120.200 -0.274 0.000 2.097 317 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 317 E C 1.907 178.427 176.600 -0.134 0.000 1.000 317 E CA 1.417 57.721 56.400 -0.161 0.000 0.804 317 E CB -0.350 29.282 29.700 -0.113 0.000 0.740 317 E HN 0.505 nan 8.360 nan 0.000 0.454 318 A N 1.597 124.335 122.820 -0.138 0.000 1.902 318 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 318 A C 2.278 179.775 177.584 -0.145 0.000 1.181 318 A CA 1.129 53.099 52.037 -0.111 0.000 0.623 318 A CB -0.473 18.480 19.000 -0.077 0.000 0.818 318 A HN 0.131 nan 8.150 nan 0.000 0.443 319 I N 0.485 120.959 120.570 -0.159 0.000 2.226 319 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 319 I C 1.184 177.218 176.117 -0.138 0.000 1.100 319 I CA 1.290 62.500 61.300 -0.149 0.000 1.374 319 I CB -1.283 36.647 38.000 -0.117 0.000 1.057 319 I HN 0.304 nan 8.210 nan 0.000 0.413 320 N N 0.548 119.172 118.700 -0.125 0.000 2.571 320 N HA -0.015 4.725 4.740 -0.000 0.000 0.189 320 N C 1.470 176.923 175.510 -0.096 0.000 1.154 320 N CA 0.612 53.603 53.050 -0.098 0.000 0.907 320 N CB 0.034 38.468 38.487 -0.088 0.000 0.977 320 N HN 0.443 nan 8.380 nan 0.000 0.449 321 M N -1.485 118.046 119.600 -0.116 0.000 2.371 321 M HA 0.176 4.656 4.480 -0.000 0.000 0.246 321 M C 0.767 176.977 176.300 -0.150 0.000 1.103 321 M CA 0.012 55.248 55.300 -0.108 0.000 1.010 321 M CB 0.602 33.147 32.600 -0.091 0.000 1.457 321 M HN 0.107 nan 8.290 nan 0.000 0.486 322 G N 0.840 109.520 108.800 -0.199 0.000 2.160 322 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.251 322 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.251 322 G C 0.626 175.207 174.900 -0.531 0.000 1.008 322 G CA 0.166 45.091 45.100 -0.293 0.000 0.724 322 G HN 0.602 nan 8.290 nan 0.000 0.514 323 G N -1.195 107.337 108.800 -0.447 0.000 3.189 323 G HA2 0.462 4.422 3.960 -0.000 0.000 0.225 323 G HA3 0.462 4.422 3.960 -0.000 0.000 0.225 323 G C 0.306 174.860 174.900 -0.577 0.000 1.159 323 G CA 0.641 45.412 45.100 -0.548 0.000 0.763 323 G HN 0.873 nan 8.290 nan 0.000 0.549 324 V N 0.798 120.387 119.914 -0.540 0.000 2.459 324 V HA 0.251 4.371 4.120 -0.000 0.000 0.295 324 V C 0.917 176.805 176.094 -0.343 0.000 1.029 324 V CA -0.311 61.782 62.300 -0.346 0.000 0.874 324 V CB 1.711 33.396 31.823 -0.229 0.000 0.985 324 V HN 0.216 nan 8.190 nan 0.000 0.438 325 S N 2.912 118.400 115.700 -0.353 0.000 2.425 325 S HA 0.061 4.531 4.470 -0.000 0.000 0.225 325 S C 0.414 174.684 174.600 -0.551 0.000 1.024 325 S CA 0.471 58.313 58.200 -0.597 0.000 0.951 325 S CB -0.085 62.209 63.200 -1.511 0.000 0.796 325 S HN 0.959 nan 8.310 nan 0.000 0.498 326 E N -0.581 119.388 120.200 -0.385 0.000 2.388 326 E HA 0.472 4.822 4.350 -0.000 0.000 0.281 326 E C -1.886 174.682 176.600 -0.054 0.000 1.046 326 E CA -0.960 55.357 56.400 -0.138 0.000 0.825 326 E CB 1.174 30.886 29.700 0.019 0.000 1.243 326 E HN -0.112 nan 8.360 nan 0.000 0.438 327 V N 1.597 121.511 119.914 0.001 0.000 2.394 327 V HA 0.501 4.621 4.120 -0.000 0.000 0.282 327 V C -0.314 175.810 176.094 0.050 0.000 1.031 327 V CA -0.567 61.753 62.300 0.034 0.000 0.881 327 V CB 1.208 33.062 31.823 0.052 0.000 0.982 327 V HN 0.553 nan 8.190 nan 0.000 0.451 328 V N 2.861 122.809 119.914 0.058 0.000 2.914 328 V HA 0.394 4.514 4.120 -0.000 0.000 0.314 328 V C -0.376 175.741 176.094 0.038 0.000 1.084 328 V CA -0.856 61.479 62.300 0.059 0.000 0.963 328 V CB 2.331 34.204 31.823 0.083 0.000 1.025 328 V HN 0.945 nan 8.190 nan 0.000 0.432 329 D N 1.306 121.721 120.400 0.024 0.000 2.414 329 D HA 0.067 4.707 4.640 -0.000 0.000 0.242 329 D C 0.914 177.220 176.300 0.010 0.000 1.129 329 D CA -0.152 53.849 54.000 0.003 0.000 0.885 329 D CB 1.144 41.944 40.800 -0.001 0.000 1.198 329 D HN 0.435 nan 8.370 nan 0.000 0.437 330 L N 3.502 124.716 121.223 -0.016 0.000 2.081 330 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 330 L C 1.955 178.836 176.870 0.019 0.000 1.080 330 L CA 2.445 57.276 54.840 -0.016 0.000 0.754 330 L CB -1.061 40.940 42.059 -0.096 0.000 0.893 330 L HN 0.580 nan 8.230 nan 0.000 0.433 331 S N -2.139 113.571 115.700 0.016 0.000 2.607 331 S HA -0.046 4.424 4.470 -0.000 0.000 0.224 331 S C 1.492 176.126 174.600 0.057 0.000 0.969 331 S CA 0.455 58.688 58.200 0.056 0.000 0.927 331 S CB -0.238 62.989 63.200 0.045 0.000 0.772 331 S HN 0.635 nan 8.310 nan 0.000 0.533 332 Q N 0.108 119.938 119.800 0.050 0.000 2.245 332 Q HA 0.344 4.684 4.340 -0.000 0.000 0.236 332 Q C 2.058 178.097 176.000 0.064 0.000 0.842 332 Q CA 0.290 56.125 55.803 0.053 0.000 0.945 332 Q CB -0.322 28.446 28.738 0.049 0.000 1.122 332 Q HN 0.457 nan 8.270 nan 0.000 0.506 333 V N 1.020 120.976 119.914 0.070 0.000 2.282 333 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 333 V C 2.384 178.526 176.094 0.081 0.000 1.057 333 V CA 2.316 64.665 62.300 0.082 0.000 1.032 333 V CB -0.651 31.220 31.823 0.081 0.000 0.645 333 V HN 0.342 nan 8.190 nan 0.000 0.447 334 S N -1.039 114.707 115.700 0.076 0.000 2.356 334 S HA -0.303 4.167 4.470 -0.000 0.000 0.223 334 S C 2.124 176.755 174.600 0.052 0.000 1.032 334 S CA 2.155 60.394 58.200 0.065 0.000 1.005 334 S CB -0.330 62.906 63.200 0.060 0.000 0.867 334 S HN 0.713 nan 8.310 nan 0.000 0.449 335 Q N -0.498 119.330 119.800 0.047 0.000 2.167 335 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 335 Q C 2.032 178.051 176.000 0.031 0.000 0.970 335 Q CA 1.127 56.950 55.803 0.033 0.000 0.855 335 Q CB -0.123 28.633 28.738 0.030 0.000 0.911 335 Q HN 0.540 nan 8.270 nan 0.000 0.438 336 Q N 0.310 120.141 119.800 0.051 0.000 2.062 336 Q HA -0.113 4.227 4.340 -0.000 0.000 0.196 336 Q C 2.286 178.324 176.000 0.063 0.000 0.967 336 Q CA 1.535 57.374 55.803 0.060 0.000 0.832 336 Q CB -0.378 28.429 28.738 0.114 0.000 0.899 336 Q HN 0.614 nan 8.270 nan 0.000 0.442 337 M N -0.694 118.959 119.600 0.088 0.000 2.159 337 M HA -0.109 4.370 4.480 -0.000 0.000 0.263 337 M C 1.988 178.316 176.300 0.047 0.000 1.063 337 M CA 1.459 56.814 55.300 0.092 0.000 1.110 337 M CB -0.513 32.146 32.600 0.099 0.000 1.374 337 M HN 0.097 nan 8.290 nan 0.000 0.411 338 L N 1.463 122.707 121.223 0.034 0.000 2.056 338 L HA 0.082 4.422 4.340 -0.000 0.000 0.207 338 L C 2.732 179.597 176.870 -0.008 0.000 1.078 338 L CA 2.019 56.870 54.840 0.018 0.000 0.749 338 L CB -0.874 41.196 42.059 0.018 0.000 0.901 338 L HN 0.393 nan 8.230 nan 0.000 0.433 339 A N -1.081 121.724 122.820 -0.024 0.000 2.015 339 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 339 A C 2.195 179.711 177.584 -0.114 0.000 1.163 339 A CA 1.168 53.169 52.037 -0.060 0.000 0.646 339 A CB -0.371 18.591 19.000 -0.064 0.000 0.806 339 A HN 0.312 nan 8.150 nan 0.000 0.448 340 K N -0.480 119.838 120.400 -0.137 0.000 2.031 340 K HA 0.007 4.327 4.320 -0.000 0.000 0.205 340 K C 1.716 178.239 176.600 -0.128 0.000 1.049 340 K CA 0.987 57.128 56.287 -0.243 0.000 0.939 340 K CB -0.722 31.593 32.500 -0.309 0.000 0.717 340 K HN 0.460 nan 8.250 nan 0.000 0.438 341 I N 1.435 121.978 120.570 -0.044 0.000 2.493 341 I HA -0.149 4.021 4.170 -0.000 0.000 0.254 341 I C 1.293 177.400 176.117 -0.017 0.000 1.160 341 I CA 1.161 62.456 61.300 -0.009 0.000 1.445 341 I CB -0.050 37.965 38.000 0.026 0.000 1.086 341 I HN -0.061 nan 8.210 nan 0.000 0.433 342 S N 0.612 116.293 115.700 -0.031 0.000 2.603 342 S HA 0.336 4.806 4.470 -0.000 0.000 0.220 342 S C 0.866 175.441 174.600 -0.042 0.000 0.967 342 S CA 0.327 58.511 58.200 -0.027 0.000 0.920 342 S CB -0.303 62.883 63.200 -0.023 0.000 0.773 342 S HN 0.442 nan 8.310 nan 0.000 0.529 343 A N 1.457 124.238 122.820 -0.066 0.000 2.341 343 A HA 0.687 5.007 4.320 -0.000 0.000 0.326 343 A C 0.960 178.510 177.584 -0.057 0.000 1.402 343 A CA -0.042 51.953 52.037 -0.071 0.000 0.957 343 A CB -0.526 18.407 19.000 -0.113 0.000 1.151 343 A HN 0.555 nan 8.150 nan 0.000 0.533 344 G N 1.592 110.370 108.800 -0.037 0.000 2.498 344 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.245 344 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.245 344 G C 0.448 175.339 174.900 -0.015 0.000 1.204 344 G CA 0.965 46.049 45.100 -0.027 0.000 0.933 344 G HN 1.554 nan 8.290 nan 0.000 0.574 345 Q N -2.779 117.014 119.800 -0.011 0.000 2.093 345 Q HA -0.355 3.984 4.340 -0.000 0.000 0.159 345 Q C 2.472 178.474 176.000 0.004 0.000 2.359 345 Q CA 4.348 60.151 55.803 -0.000 0.000 0.974 345 Q CB -1.834 26.908 28.738 0.007 0.000 0.963 345 Q HN 2.158 nan 8.270 nan 0.000 0.735 346 A N -0.118 122.704 122.820 0.003 0.000 1.933 346 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 346 A C 1.217 178.801 177.584 -0.001 0.000 1.175 346 A CA 1.231 53.270 52.037 0.003 0.000 0.628 346 A CB -0.386 18.615 19.000 0.003 0.000 0.814 346 A HN 0.556 nan 8.150 nan 0.000 0.444 347 I N 0.000 120.568 120.570 -0.003 0.000 2.984 347 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 347 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 347 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 347 I HN 0.000 nan 8.210 nan 0.000 0.494