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 1o17_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNINEILKKL INKSDLEINE AEELAKAIIR GEVPEILVSA ILVALRMKGE DATA SEQUENCE SKNEIVGFAR AMRELAIKID VPNAIDTAGX XXDGLGTVNV STASAILLSL DATA SEQUENCE VNPVAKHGNR AVSGKSGSAD VLEALGYNII VPPERAKELV NKTNFVFLFA DATA SEQUENCE QYYHPAMKNV ANVRKTLGIR TIFNILGPLT NPANAKYQLM GVFSKDHLDL DATA SEQUENCE LSKSAYELDF NKIILVYGEP GIDEVSPIGN TFMKIVSKRG IEEVKLNVTD DATA SEQUENCE FGISPIPIEK LIVNSAEDSA IKIVRAFLGK DEHVAEFIKI NTAVALFALD DATA SEQUENCE RVGDFREGYE YADHLIEKSL DKLNEIISMN GDVTKLKTIV VKS 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 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 N N 2.030 120.733 118.700 0.005 0.000 2.419 2 N HA 0.352 5.092 4.740 -0.000 0.000 0.277 2 N C 0.830 176.347 175.510 0.011 0.000 1.006 2 N CA -0.156 52.898 53.050 0.007 0.000 0.923 2 N CB 1.372 39.863 38.487 0.006 0.000 1.140 2 N HN 0.875 nan 8.380 nan 0.000 0.488 3 I N 4.138 124.716 120.570 0.013 0.000 2.208 3 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 3 I C 0.969 177.099 176.117 0.022 0.000 1.097 3 I CA 1.555 62.867 61.300 0.020 0.000 1.363 3 I CB 0.128 38.141 38.000 0.022 0.000 1.051 3 I HN 0.574 nan 8.210 nan 0.000 0.413 4 N N 0.722 119.433 118.700 0.017 0.000 2.309 4 N HA -0.171 4.569 4.740 -0.000 0.000 0.182 4 N C 1.584 177.104 175.510 0.015 0.000 1.018 4 N CA 1.241 54.301 53.050 0.016 0.000 0.876 4 N CB -0.066 38.429 38.487 0.013 0.000 0.972 4 N HN 0.478 nan 8.380 nan 0.000 0.434 5 E N 0.519 120.728 120.200 0.014 0.000 2.047 5 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 5 E C 1.754 178.364 176.600 0.017 0.000 0.987 5 E CA 0.714 57.122 56.400 0.013 0.000 0.799 5 E CB -0.052 29.655 29.700 0.011 0.000 0.752 5 E HN 0.372 nan 8.360 nan 0.000 0.449 6 I N 0.932 121.515 120.570 0.021 0.000 2.142 6 I HA -0.262 3.908 4.170 -0.000 0.000 0.240 6 I C 2.543 178.677 176.117 0.029 0.000 1.078 6 I CA 0.594 61.910 61.300 0.028 0.000 1.343 6 I CB -0.237 37.784 38.000 0.036 0.000 1.046 6 I HN 0.141 nan 8.210 nan 0.000 0.405 7 L N 1.300 122.541 121.223 0.030 0.000 1.990 7 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 7 L C 2.426 179.308 176.870 0.020 0.000 1.072 7 L CA 1.985 56.842 54.840 0.028 0.000 0.755 7 L CB -0.762 41.313 42.059 0.027 0.000 0.889 7 L HN 0.107 nan 8.230 nan 0.000 0.432 8 K N -0.597 119.813 120.400 0.017 0.000 2.103 8 K HA -0.254 4.066 4.320 -0.000 0.000 0.207 8 K C 2.226 178.833 176.600 0.012 0.000 1.048 8 K CA 1.811 58.106 56.287 0.013 0.000 0.930 8 K CB -0.242 32.265 32.500 0.011 0.000 0.716 8 K HN 0.345 nan 8.250 nan 0.000 0.444 9 K N 1.252 121.660 120.400 0.014 0.000 2.057 9 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 9 K C 2.053 178.661 176.600 0.012 0.000 1.050 9 K CA 0.945 57.240 56.287 0.013 0.000 0.935 9 K CB 0.022 32.531 32.500 0.016 0.000 0.715 9 K HN 0.052 nan 8.250 nan 0.000 0.439 10 L N 0.726 121.958 121.223 0.015 0.000 2.093 10 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 10 L C 2.333 179.207 176.870 0.007 0.000 1.085 10 L CA 0.906 55.752 54.840 0.011 0.000 0.755 10 L CB -0.286 41.782 42.059 0.016 0.000 0.904 10 L HN 0.219 nan 8.230 nan 0.000 0.435 11 I N 0.181 120.757 120.570 0.009 0.000 2.286 11 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 11 I C 1.588 177.708 176.117 0.005 0.000 1.115 11 I CA 1.026 62.330 61.300 0.007 0.000 1.392 11 I CB -0.346 37.659 38.000 0.009 0.000 1.065 11 I HN 0.365 nan 8.210 nan 0.000 0.418 12 N N 1.733 120.436 118.700 0.005 0.000 2.521 12 N HA -0.054 4.686 4.740 -0.000 0.000 0.188 12 N C -0.071 175.440 175.510 0.002 0.000 1.146 12 N CA 0.361 53.413 53.050 0.004 0.000 0.893 12 N CB -0.023 38.467 38.487 0.005 0.000 0.975 12 N HN 0.313 nan 8.380 nan 0.000 0.451 13 K N -0.172 120.229 120.400 0.002 0.000 3.150 13 K HA -0.119 4.201 4.320 -0.000 0.000 0.267 13 K C -0.808 175.791 176.600 -0.001 0.000 1.028 13 K CA 0.258 56.545 56.287 -0.001 0.000 0.753 13 K CB -1.851 30.648 32.500 -0.003 0.000 1.288 13 K HN 0.003 nan 8.250 nan 0.000 0.473 14 S N 1.005 116.706 115.700 0.002 0.000 2.454 14 S HA 0.234 4.704 4.470 -0.000 0.000 0.306 14 S C -0.117 174.485 174.600 0.004 0.000 1.100 14 S CA -0.999 57.203 58.200 0.003 0.000 1.087 14 S CB 1.264 64.468 63.200 0.006 0.000 1.019 14 S HN 0.121 nan 8.310 nan 0.000 0.480 15 D N 2.050 122.452 120.400 0.003 0.000 2.382 15 D HA 0.214 4.854 4.640 -0.000 0.000 0.240 15 D C 0.159 176.467 176.300 0.013 0.000 1.146 15 D CA 0.158 54.160 54.000 0.005 0.000 0.897 15 D CB 0.542 41.344 40.800 0.003 0.000 1.197 15 D HN 0.315 nan 8.370 nan 0.000 0.432 16 L N 1.037 122.273 121.223 0.021 0.000 2.387 16 L HA 0.255 4.595 4.340 -0.000 0.000 0.266 16 L C 0.973 177.862 176.870 0.031 0.000 1.059 16 L CA -0.957 53.902 54.840 0.032 0.000 0.801 16 L CB 0.740 42.831 42.059 0.053 0.000 1.223 16 L HN 0.134 nan 8.230 nan 0.000 0.456 17 E N 0.559 120.776 120.200 0.029 0.000 2.345 17 E HA 0.215 4.565 4.350 -0.000 0.000 0.259 17 E C 1.094 177.713 176.600 0.032 0.000 1.117 17 E CA -0.299 56.116 56.400 0.025 0.000 0.913 17 E CB 1.453 31.164 29.700 0.018 0.000 1.057 17 E HN 0.446 nan 8.360 nan 0.000 0.432 18 I N 1.102 121.690 120.570 0.029 0.000 2.076 18 I HA -0.387 3.783 4.170 -0.000 0.000 0.237 18 I C 1.703 177.831 176.117 0.020 0.000 1.059 18 I CA 1.578 62.898 61.300 0.032 0.000 1.317 18 I CB -0.403 37.613 38.000 0.026 0.000 1.037 18 I HN 0.486 nan 8.210 nan 0.000 0.398 19 N N 0.166 118.871 118.700 0.008 0.000 2.205 19 N HA -0.250 4.490 4.740 -0.000 0.000 0.186 19 N C 1.805 177.310 175.510 -0.009 0.000 1.015 19 N CA 1.187 54.234 53.050 -0.005 0.000 0.862 19 N CB -0.129 38.354 38.487 -0.006 0.000 0.986 19 N HN 0.418 nan 8.380 nan 0.000 0.429 20 E N 1.047 121.250 120.200 0.004 0.000 2.017 20 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 20 E C 2.003 178.608 176.600 0.008 0.000 0.997 20 E CA 1.223 57.628 56.400 0.007 0.000 0.804 20 E CB -0.106 29.605 29.700 0.018 0.000 0.757 20 E HN 0.377 nan 8.360 nan 0.000 0.448 21 A N 0.917 123.760 122.820 0.039 0.000 1.972 21 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 21 A C 2.058 179.599 177.584 -0.071 0.000 1.169 21 A CA 1.746 53.834 52.037 0.085 0.000 0.635 21 A CB -0.608 18.509 19.000 0.195 0.000 0.810 21 A HN 0.514 nan 8.150 nan 0.000 0.446 22 E N -0.518 119.641 120.200 -0.068 0.000 2.072 22 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 22 E C 1.774 178.280 176.600 -0.157 0.000 0.985 22 E CA 1.055 57.376 56.400 -0.133 0.000 0.801 22 E CB -0.045 29.616 29.700 -0.063 0.000 0.750 22 E HN 0.498 nan 8.360 nan 0.000 0.452 23 E N 0.623 120.764 120.200 -0.097 0.000 2.106 23 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 23 E C 2.134 178.672 176.600 -0.103 0.000 0.984 23 E CA 0.497 56.849 56.400 -0.081 0.000 0.806 23 E CB -0.297 29.376 29.700 -0.045 0.000 0.750 23 E HN 0.270 nan 8.360 nan 0.000 0.458 24 L N 0.956 122.110 121.223 -0.115 0.000 1.994 24 L HA -0.083 4.256 4.340 -0.000 0.000 0.208 24 L C 2.211 178.950 176.870 -0.218 0.000 1.071 24 L CA 2.327 57.104 54.840 -0.104 0.000 0.745 24 L CB -0.911 41.131 42.059 -0.028 0.000 0.892 24 L HN 0.038 nan 8.230 nan 0.000 0.431 25 A N -0.484 122.011 122.820 -0.542 0.000 1.908 25 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 25 A C 2.331 179.753 177.584 -0.271 0.000 1.181 25 A CA 2.193 53.779 52.037 -0.752 0.000 0.627 25 A CB -0.602 17.551 19.000 -1.412 0.000 0.818 25 A HN 0.573 nan 8.150 nan 0.000 0.445 26 K N -0.485 119.793 120.400 -0.203 0.000 2.026 26 K HA -0.050 4.270 4.320 -0.000 0.000 0.208 26 K C 2.389 178.952 176.600 -0.061 0.000 1.048 26 K CA 1.089 57.317 56.287 -0.099 0.000 0.929 26 K CB -0.360 32.091 32.500 -0.081 0.000 0.713 26 K HN 0.443 nan 8.250 nan 0.000 0.439 27 A N 1.689 124.473 122.820 -0.061 0.000 1.883 27 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 27 A C 2.160 179.736 177.584 -0.013 0.000 1.186 27 A CA 1.457 53.475 52.037 -0.031 0.000 0.624 27 A CB -0.678 18.308 19.000 -0.024 0.000 0.822 27 A HN 0.180 nan 8.150 nan 0.000 0.444 28 I N -0.292 120.277 120.570 -0.002 0.000 2.142 28 I HA -0.261 3.909 4.170 -0.000 0.000 0.240 28 I C 2.271 178.404 176.117 0.027 0.000 1.078 28 I CA 1.502 62.829 61.300 0.044 0.000 1.343 28 I CB -0.379 37.701 38.000 0.134 0.000 1.046 28 I HN 0.295 nan 8.210 nan 0.000 0.405 29 I N 0.326 120.912 120.570 0.026 0.000 2.361 29 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 29 I C 2.494 178.600 176.117 -0.019 0.000 1.133 29 I CA 1.261 62.561 61.300 0.000 0.000 1.413 29 I CB -0.434 37.581 38.000 0.026 0.000 1.073 29 I HN 0.166 nan 8.210 nan 0.000 0.424 30 R N 0.741 121.231 120.500 -0.017 0.000 2.235 30 R HA 0.019 4.359 4.340 -0.000 0.000 0.213 30 R C 1.433 177.720 176.300 -0.021 0.000 1.059 30 R CA 0.796 56.883 56.100 -0.021 0.000 0.997 30 R CB -0.076 30.211 30.300 -0.022 0.000 0.884 30 R HN 0.515 nan 8.270 nan 0.000 0.462 31 G N 1.671 110.461 108.800 -0.016 0.000 2.132 31 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.228 31 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.228 31 G C 0.120 175.014 174.900 -0.009 0.000 1.000 31 G CA 0.355 45.447 45.100 -0.014 0.000 0.693 31 G HN 0.595 nan 8.290 nan 0.000 0.515 32 E N -0.678 119.518 120.200 -0.006 0.000 2.499 32 E HA 0.496 4.846 4.350 -0.000 0.000 0.207 32 E C -0.091 176.510 176.600 0.002 0.000 1.034 32 E CA -0.363 56.034 56.400 -0.004 0.000 1.098 32 E CB 0.976 30.672 29.700 -0.008 0.000 1.148 32 E HN 0.301 nan 8.360 nan 0.000 0.447 33 V N 1.813 121.731 119.914 0.008 0.000 2.623 33 V HA 0.294 4.414 4.120 -0.000 0.000 0.304 33 V C -2.379 173.725 176.094 0.017 0.000 1.054 33 V CA -2.126 60.183 62.300 0.016 0.000 0.882 33 V CB 2.005 33.844 31.823 0.028 0.000 1.002 33 V HN 0.170 nan 8.190 nan 0.000 0.424 34 P HA 0.108 nan 4.420 nan 0.000 0.265 34 P C 0.885 178.197 177.300 0.019 0.000 1.187 34 P CA 0.144 63.253 63.100 0.014 0.000 0.766 34 P CB 0.678 32.386 31.700 0.013 0.000 0.820 35 E N 1.415 121.624 120.200 0.015 0.000 2.118 35 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 35 E C 1.681 178.295 176.600 0.024 0.000 0.992 35 E CA 1.093 57.504 56.400 0.018 0.000 0.804 35 E CB -0.303 29.404 29.700 0.011 0.000 0.741 35 E HN 0.487 nan 8.360 nan 0.000 0.458 36 I N 0.823 121.405 120.570 0.020 0.000 2.264 36 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 36 I C 2.278 178.411 176.117 0.027 0.000 1.111 36 I CA 1.093 62.406 61.300 0.021 0.000 1.382 36 I CB -0.128 37.882 38.000 0.016 0.000 1.060 36 I HN 0.108 nan 8.210 nan 0.000 0.418 37 L N -0.624 120.617 121.223 0.030 0.000 2.270 37 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 37 L C 2.438 179.340 176.870 0.053 0.000 1.104 37 L CA 0.383 55.245 54.840 0.037 0.000 0.804 37 L CB -0.245 41.834 42.059 0.033 0.000 0.937 37 L HN 0.040 nan 8.230 nan 0.000 0.450 38 V N -1.027 118.922 119.914 0.058 0.000 2.307 38 V HA -0.294 3.826 4.120 -0.000 0.000 0.245 38 V C 2.671 178.818 176.094 0.088 0.000 1.045 38 V CA 2.036 64.388 62.300 0.087 0.000 1.024 38 V CB -0.364 31.506 31.823 0.078 0.000 0.651 38 V HN 0.471 nan 8.190 nan 0.000 0.449 39 S N -0.025 115.713 115.700 0.062 0.000 2.359 39 S HA -0.233 4.237 4.470 -0.000 0.000 0.224 39 S C 2.136 176.766 174.600 0.050 0.000 1.035 39 S CA 1.872 60.105 58.200 0.054 0.000 1.018 39 S CB -0.384 62.838 63.200 0.037 0.000 0.876 39 S HN 0.615 nan 8.310 nan 0.000 0.448 40 A N 1.296 124.143 122.820 0.044 0.000 1.877 40 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 40 A C 2.167 179.777 177.584 0.043 0.000 1.186 40 A CA 1.596 53.655 52.037 0.037 0.000 0.620 40 A CB -0.831 18.188 19.000 0.032 0.000 0.822 40 A HN 0.632 nan 8.150 nan 0.000 0.443 41 I N -0.222 120.384 120.570 0.060 0.000 2.179 41 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 41 I C 2.411 178.563 176.117 0.059 0.000 1.088 41 I CA 1.185 62.528 61.300 0.071 0.000 1.357 41 I CB -0.378 37.688 38.000 0.110 0.000 1.051 41 I HN 0.298 nan 8.210 nan 0.000 0.409 42 L N -0.066 121.205 121.223 0.079 0.000 2.042 42 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 42 L C 2.603 179.484 176.870 0.019 0.000 1.076 42 L CA 1.175 56.049 54.840 0.057 0.000 0.749 42 L CB -0.686 41.439 42.059 0.111 0.000 0.893 42 L HN 0.128 nan 8.230 nan 0.000 0.432 43 V N 0.003 119.933 119.914 0.027 0.000 2.358 43 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 43 V C 2.768 178.864 176.094 0.004 0.000 1.047 43 V CA 1.699 64.007 62.300 0.015 0.000 1.035 43 V CB -0.813 31.021 31.823 0.019 0.000 0.658 43 V HN 0.466 nan 8.190 nan 0.000 0.452 44 A N -0.182 122.642 122.820 0.008 0.000 1.883 44 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 44 A C 2.165 179.741 177.584 -0.014 0.000 1.186 44 A CA 1.807 53.846 52.037 0.002 0.000 0.624 44 A CB -0.619 18.388 19.000 0.011 0.000 0.822 44 A HN 0.381 nan 8.150 nan 0.000 0.444 45 L N -0.163 121.043 121.223 -0.028 0.000 1.989 45 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 45 L C 2.572 179.401 176.870 -0.068 0.000 1.071 45 L CA 2.414 57.213 54.840 -0.069 0.000 0.749 45 L CB -1.200 40.776 42.059 -0.138 0.000 0.890 45 L HN 0.608 nan 8.230 nan 0.000 0.431 46 R N -0.934 119.533 120.500 -0.055 0.000 2.083 46 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 46 R C 2.281 178.567 176.300 -0.022 0.000 1.137 46 R CA 1.803 57.881 56.100 -0.038 0.000 0.951 46 R CB -0.257 30.031 30.300 -0.019 0.000 0.851 46 R HN 0.281 nan 8.270 nan 0.000 0.434 47 M N 0.328 119.919 119.600 -0.015 0.000 2.229 47 M HA -0.121 4.358 4.480 -0.000 0.000 0.264 47 M C 2.399 178.692 176.300 -0.012 0.000 1.063 47 M CA 1.592 56.886 55.300 -0.010 0.000 1.114 47 M CB -0.133 32.464 32.600 -0.006 0.000 1.387 47 M HN 0.179 nan 8.290 nan 0.000 0.420 48 K N 0.411 120.801 120.400 -0.017 0.000 2.062 48 K HA 0.010 4.330 4.320 -0.000 0.000 0.205 48 K C 0.273 176.862 176.600 -0.019 0.000 1.051 48 K CA 1.351 57.628 56.287 -0.016 0.000 0.941 48 K CB 0.183 32.673 32.500 -0.017 0.000 0.719 48 K HN 0.387 nan 8.250 nan 0.000 0.440 49 G N 2.803 111.587 108.800 -0.028 0.000 3.438 49 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.684 49 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.684 49 G C -1.270 173.602 174.900 -0.047 0.000 1.192 49 G CA -0.533 44.550 45.100 -0.028 0.000 1.013 49 G HN 0.280 nan 8.290 nan 0.000 0.530 50 E N 1.641 121.797 120.200 -0.073 0.000 2.376 50 E HA 0.437 4.787 4.350 -0.000 0.000 0.266 50 E C 0.892 177.446 176.600 -0.076 0.000 1.009 50 E CA 0.164 56.499 56.400 -0.109 0.000 0.902 50 E CB 1.333 30.922 29.700 -0.185 0.000 0.972 50 E HN 1.069 nan 8.360 nan 0.000 0.439 51 S N 1.931 117.594 115.700 -0.062 0.000 2.730 51 S HA 0.178 4.648 4.470 -0.000 0.000 0.284 51 S C 0.996 175.577 174.600 -0.032 0.000 1.153 51 S CA -0.808 57.371 58.200 -0.035 0.000 0.995 51 S CB 2.127 65.317 63.200 -0.018 0.000 1.058 51 S HN 0.609 nan 8.310 nan 0.000 0.552 52 K N 0.758 121.152 120.400 -0.011 0.000 2.063 52 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 52 K C 1.386 177.997 176.600 0.018 0.000 1.048 52 K CA 1.767 58.058 56.287 0.005 0.000 0.928 52 K CB -0.570 31.944 32.500 0.023 0.000 0.713 52 K HN 0.623 nan 8.250 nan 0.000 0.442 53 N N 1.225 119.938 118.700 0.022 0.000 2.120 53 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 53 N C 1.647 177.185 175.510 0.047 0.000 1.024 53 N CA 1.328 54.399 53.050 0.035 0.000 0.852 53 N CB -0.210 38.297 38.487 0.032 0.000 1.003 53 N HN 0.351 nan 8.380 nan 0.000 0.424 54 E N 0.652 120.870 120.200 0.029 0.000 2.077 54 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 54 E C 2.040 178.672 176.600 0.053 0.000 0.989 54 E CA 0.665 57.096 56.400 0.051 0.000 0.800 54 E CB -0.060 29.608 29.700 -0.053 0.000 0.746 54 E HN 0.336 nan 8.360 nan 0.000 0.452 55 I N 0.134 120.687 120.570 -0.028 0.000 2.179 55 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 55 I C 2.203 178.354 176.117 0.057 0.000 1.088 55 I CA 0.758 62.038 61.300 -0.035 0.000 1.357 55 I CB -0.256 37.708 38.000 -0.060 0.000 1.051 55 I HN 0.021 nan 8.210 nan 0.000 0.409 56 V N 1.148 121.099 119.914 0.061 0.000 2.287 56 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 56 V C 2.612 178.754 176.094 0.080 0.000 1.053 56 V CA 2.294 64.637 62.300 0.070 0.000 1.027 56 V CB -1.493 30.365 31.823 0.059 0.000 0.646 56 V HN 0.589 nan 8.190 nan 0.000 0.447 57 G N -1.002 107.857 108.800 0.098 0.000 2.446 57 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 57 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 57 G C 1.490 176.433 174.900 0.071 0.000 1.168 57 G CA 0.852 45.999 45.100 0.079 0.000 0.771 57 G HN 0.434 nan 8.290 nan 0.000 0.551 58 F N 1.765 121.676 119.950 -0.064 0.000 2.186 58 F HA 0.088 4.615 4.527 -0.000 0.000 0.299 58 F C 2.991 178.768 175.800 -0.039 0.000 1.090 58 F CA 0.838 58.783 58.000 -0.092 0.000 1.307 58 F CB -0.334 38.529 39.000 -0.227 0.000 1.019 58 F HN 0.244 nan 8.300 nan 0.000 0.489 59 A N 0.111 123.021 122.820 0.150 0.000 1.877 59 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 59 A C 2.331 179.958 177.584 0.072 0.000 1.186 59 A CA 1.492 53.594 52.037 0.108 0.000 0.620 59 A CB -0.609 18.452 19.000 0.102 0.000 0.822 59 A HN 0.299 nan 8.150 nan 0.000 0.443 60 R N -0.504 120.022 120.500 0.042 0.000 2.096 60 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 60 R C 2.445 178.746 176.300 0.001 0.000 1.127 60 R CA 1.141 57.247 56.100 0.010 0.000 0.968 60 R CB -0.450 29.847 30.300 -0.005 0.000 0.861 60 R HN 0.525 nan 8.270 nan 0.000 0.440 61 A N 1.088 123.897 122.820 -0.018 0.000 1.873 61 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 61 A C 2.174 179.770 177.584 0.020 0.000 1.186 61 A CA 1.208 53.220 52.037 -0.042 0.000 0.616 61 A CB -0.373 18.539 19.000 -0.148 0.000 0.823 61 A HN 0.166 nan 8.150 nan 0.000 0.442 62 M N -1.182 118.462 119.600 0.073 0.000 2.159 62 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 62 M C 2.400 178.805 176.300 0.174 0.000 1.063 62 M CA 1.357 56.744 55.300 0.145 0.000 1.110 62 M CB -0.312 32.381 32.600 0.156 0.000 1.374 62 M HN 0.383 nan 8.290 nan 0.000 0.411 63 R N -0.100 120.471 120.500 0.118 0.000 2.073 63 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 63 R C 2.130 178.453 176.300 0.038 0.000 1.134 63 R CA 1.448 57.600 56.100 0.086 0.000 0.952 63 R CB -0.393 29.925 30.300 0.029 0.000 0.850 63 R HN 0.441 nan 8.270 nan 0.000 0.433 64 E N 0.873 121.084 120.200 0.018 0.000 2.153 64 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 64 E C 1.426 178.025 176.600 -0.001 0.000 0.988 64 E CA 0.829 57.227 56.400 -0.003 0.000 0.811 64 E CB 0.134 29.826 29.700 -0.014 0.000 0.746 64 E HN 0.301 nan 8.360 nan 0.000 0.466 65 L N 0.533 121.768 121.223 0.019 0.000 2.612 65 L HA 0.222 4.562 4.340 -0.000 0.000 0.230 65 L C 0.731 177.607 176.870 0.011 0.000 1.140 65 L CA -0.412 54.435 54.840 0.012 0.000 0.896 65 L CB 0.209 42.281 42.059 0.022 0.000 1.065 65 L HN 0.019 nan 8.230 nan 0.000 0.447 66 A N 0.747 123.573 122.820 0.009 0.000 2.282 66 A HA 0.450 4.770 4.320 -0.000 0.000 0.319 66 A C -0.078 177.447 177.584 -0.099 0.000 1.121 66 A CA -0.563 51.427 52.037 -0.078 0.000 0.836 66 A CB 0.750 19.645 19.000 -0.175 0.000 1.146 66 A HN 0.203 nan 8.150 nan 0.000 0.494 67 I N 1.196 121.679 120.570 -0.144 0.000 2.483 67 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 67 I C -0.176 175.953 176.117 0.021 0.000 1.112 67 I CA -0.161 61.077 61.300 -0.104 0.000 1.350 67 I CB -0.060 37.790 38.000 -0.250 0.000 1.419 67 I HN 0.553 nan 8.210 nan 0.000 0.523 68 K N 8.534 128.937 120.400 0.005 0.000 2.118 68 K HA 0.613 4.933 4.320 -0.000 0.000 0.264 68 K C -0.364 176.265 176.600 0.049 0.000 1.000 68 K CA -0.608 55.689 56.287 0.016 0.000 0.929 68 K CB 1.844 34.334 32.500 -0.018 0.000 1.021 68 K HN 0.749 nan 8.250 nan 0.000 0.463 69 I N -1.529 119.056 120.570 0.025 0.000 2.827 69 I HA 0.350 4.520 4.170 -0.000 0.000 0.298 69 I C -1.686 174.421 176.117 -0.016 0.000 1.235 69 I CA -0.772 60.542 61.300 0.024 0.000 1.021 69 I CB 2.520 40.545 38.000 0.043 0.000 1.259 69 I HN 0.550 nan 8.210 nan 0.000 0.427 70 D N 6.162 126.555 120.400 -0.011 0.000 2.303 70 D HA 0.520 5.160 4.640 -0.000 0.000 0.236 70 D C -0.883 175.410 176.300 -0.013 0.000 1.068 70 D CA -0.367 53.622 54.000 -0.019 0.000 0.830 70 D CB 2.161 42.953 40.800 -0.014 0.000 1.109 70 D HN 0.518 nan 8.370 nan 0.000 0.496 71 V N 4.962 124.868 119.914 -0.015 0.000 4.346 71 V HA 0.097 4.217 4.120 -0.000 0.000 0.603 71 V C -1.930 174.175 176.094 0.019 0.000 1.862 71 V CA -0.877 61.424 62.300 0.003 0.000 2.819 71 V CB 1.117 32.937 31.823 -0.005 0.000 0.917 71 V HN 0.399 nan 8.190 nan 0.000 0.608 72 P HA -0.218 nan 4.420 nan 0.000 0.217 72 P C 1.626 178.990 177.300 0.107 0.000 1.158 72 P CA 2.150 65.264 63.100 0.023 0.000 0.887 72 P CB 0.027 31.728 31.700 0.002 0.000 0.792 73 N N -0.415 118.363 118.700 0.131 0.000 2.519 73 N HA -0.067 4.673 4.740 -0.000 0.000 0.186 73 N C 0.640 176.271 175.510 0.201 0.000 1.062 73 N CA 0.698 53.874 53.050 0.210 0.000 0.910 73 N CB -0.792 37.765 38.487 0.116 0.000 0.958 73 N HN 0.074 nan 8.380 nan 0.000 0.445 74 A N 0.854 123.765 122.820 0.151 0.000 2.296 74 A HA 0.550 4.870 4.320 -0.000 0.000 0.264 74 A C 0.095 177.797 177.584 0.197 0.000 1.097 74 A CA -0.562 51.549 52.037 0.123 0.000 0.811 74 A CB 0.354 19.392 19.000 0.063 0.000 1.072 74 A HN 0.365 nan 8.150 nan 0.000 0.495 75 I N -0.678 119.983 120.570 0.151 0.000 2.785 75 I HA 0.523 4.693 4.170 -0.000 0.000 0.302 75 I C -1.503 174.699 176.117 0.143 0.000 1.069 75 I CA -0.611 60.802 61.300 0.189 0.000 1.045 75 I CB 2.097 40.188 38.000 0.153 0.000 1.236 75 I HN 0.719 nan 8.210 nan 0.000 0.429 76 D N 3.094 123.587 120.400 0.155 0.000 2.601 76 D HA 0.520 5.160 4.640 -0.000 0.000 0.230 76 D C -0.902 175.475 176.300 0.129 0.000 1.106 76 D CA -0.019 54.061 54.000 0.133 0.000 0.873 76 D CB 2.344 43.228 40.800 0.139 0.000 1.515 76 D HN 0.656 nan 8.370 nan 0.000 0.468 77 T N -1.088 113.537 114.554 0.119 0.000 2.919 77 T HA 0.850 5.200 4.350 -0.000 0.000 0.282 77 T C 0.691 175.433 174.700 0.071 0.000 1.020 77 T CA -0.272 61.883 62.100 0.091 0.000 0.994 77 T CB 1.202 70.118 68.868 0.080 0.000 1.180 77 T HN 0.365 nan 8.240 nan 0.000 0.566 78 A N 0.261 123.103 122.820 0.038 0.000 3.364 78 A HA 0.846 5.166 4.320 -0.000 0.000 0.157 78 A C 1.306 178.902 177.584 0.020 0.000 1.964 78 A CA 0.279 52.324 52.037 0.013 0.000 1.162 78 A CB -1.297 17.694 19.000 -0.014 0.000 1.836 78 A HN 2.488 nan 8.150 nan 0.000 0.802 84 G N -0.613 108.123 108.800 -0.107 0.000 4.165 84 G HA2 0.382 4.342 3.960 -0.000 0.000 0.287 84 G HA3 0.382 4.342 3.960 -0.000 0.000 0.287 84 G C -0.119 174.775 174.900 -0.010 0.000 1.019 84 G CA -0.395 44.678 45.100 -0.045 0.000 0.806 84 G HN 0.327 nan 8.290 nan 0.000 0.447 85 L N 0.876 122.103 121.223 0.008 0.000 2.461 85 L HA 0.237 4.577 4.340 -0.000 0.000 0.272 85 L C 1.967 178.853 176.870 0.026 0.000 1.197 85 L CA 0.197 55.046 54.840 0.015 0.000 0.836 85 L CB 0.845 42.919 42.059 0.025 0.000 1.105 85 L HN 0.178 nan 8.230 nan 0.000 0.477 86 G N 1.229 110.037 108.800 0.014 0.000 2.535 86 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 86 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 86 G C 0.783 175.706 174.900 0.039 0.000 1.122 86 G CA -0.004 45.107 45.100 0.019 0.000 0.769 86 G HN 0.659 nan 8.290 nan 0.000 0.549 87 T N 0.554 115.141 114.554 0.055 0.000 2.657 87 T HA -0.035 4.315 4.350 -0.000 0.000 0.245 87 T C 0.568 175.352 174.700 0.140 0.000 1.021 87 T CA 0.232 62.400 62.100 0.115 0.000 1.155 87 T CB 0.722 69.698 68.868 0.181 0.000 1.022 87 T HN 0.200 nan 8.240 nan 0.000 0.477 88 V N 4.935 124.949 119.914 0.167 0.000 2.843 88 V HA 0.089 4.209 4.120 -0.000 0.000 0.305 88 V C 0.958 177.112 176.094 0.100 0.000 1.065 88 V CA -0.610 61.757 62.300 0.112 0.000 1.116 88 V CB 0.953 32.839 31.823 0.105 0.000 0.968 88 V HN 0.879 nan 8.190 nan 0.000 0.487 89 N N 4.464 123.179 118.700 0.024 0.000 2.739 89 N HA 0.037 4.777 4.740 -0.000 0.000 0.266 89 N C 0.884 176.349 175.510 -0.075 0.000 1.168 89 N CA 0.478 53.523 53.050 -0.008 0.000 1.055 89 N CB 0.913 39.397 38.487 -0.006 0.000 1.393 89 N HN 0.764 nan 8.380 nan 0.000 0.514 90 V N 0.405 120.221 119.914 -0.163 0.000 2.809 90 V HA -0.071 4.049 4.120 -0.000 0.000 0.256 90 V C 1.906 177.894 176.094 -0.176 0.000 1.080 90 V CA 1.052 63.199 62.300 -0.256 0.000 1.102 90 V CB -0.492 30.960 31.823 -0.619 0.000 0.705 90 V HN 0.328 nan 8.190 nan 0.000 0.475 91 S N 0.775 116.400 115.700 -0.124 0.000 2.423 91 S HA -0.138 4.332 4.470 -0.000 0.000 0.231 91 S C 1.964 176.573 174.600 0.015 0.000 1.014 91 S CA 1.885 60.057 58.200 -0.045 0.000 0.965 91 S CB -0.479 62.717 63.200 -0.006 0.000 0.785 91 S HN 0.786 nan 8.310 nan 0.000 0.495 92 T N 2.100 116.655 114.554 0.000 0.000 2.812 92 T HA 0.058 4.408 4.350 -0.000 0.000 0.264 92 T C 2.187 176.889 174.700 0.003 0.000 1.042 92 T CA 1.106 63.216 62.100 0.017 0.000 1.140 92 T CB -0.384 68.456 68.868 -0.048 0.000 0.870 92 T HN 0.450 nan 8.240 nan 0.000 0.445 93 A N 1.018 123.821 122.820 -0.028 0.000 1.898 93 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 93 A C 2.545 180.194 177.584 0.109 0.000 1.181 93 A CA 1.991 54.058 52.037 0.050 0.000 0.620 93 A CB -1.027 17.956 19.000 -0.028 0.000 0.819 93 A HN 0.442 nan 8.150 nan 0.000 0.442 94 S N -0.244 115.474 115.700 0.030 0.000 2.382 94 S HA -0.063 4.407 4.470 -0.000 0.000 0.228 94 S C 2.134 176.766 174.600 0.052 0.000 1.027 94 S CA 1.559 59.770 58.200 0.019 0.000 0.991 94 S CB -0.465 62.724 63.200 -0.019 0.000 0.823 94 S HN 0.822 nan 8.310 nan 0.000 0.469 95 A N 1.626 124.504 122.820 0.097 0.000 1.972 95 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 95 A C 2.032 179.694 177.584 0.129 0.000 1.169 95 A CA 1.349 53.501 52.037 0.191 0.000 0.635 95 A CB -0.578 18.636 19.000 0.357 0.000 0.810 95 A HN 0.570 nan 8.150 nan 0.000 0.446 96 I N 0.284 120.846 120.570 -0.013 0.000 2.202 96 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 96 I C 2.493 178.540 176.117 -0.117 0.000 1.091 96 I CA 1.073 62.280 61.300 -0.156 0.000 1.368 96 I CB -1.436 36.517 38.000 -0.077 0.000 1.058 96 I HN 0.300 nan 8.210 nan 0.000 0.410 97 L N 0.103 121.268 121.223 -0.098 0.000 2.012 97 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 97 L C 2.644 179.462 176.870 -0.087 0.000 1.073 97 L CA 1.491 56.242 54.840 -0.149 0.000 0.748 97 L CB -0.979 40.993 42.059 -0.146 0.000 0.891 97 L HN 0.228 nan 8.230 nan 0.000 0.431 98 L N 0.270 121.484 121.223 -0.015 0.000 2.191 98 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 98 L C 2.789 179.687 176.870 0.046 0.000 1.103 98 L CA 1.356 56.213 54.840 0.028 0.000 0.769 98 L CB -0.625 41.477 42.059 0.073 0.000 0.908 98 L HN 0.393 nan 8.230 nan 0.000 0.438 99 S N -0.622 115.116 115.700 0.063 0.000 2.507 99 S HA -0.098 4.372 4.470 -0.000 0.000 0.235 99 S C 1.775 176.396 174.600 0.035 0.000 0.988 99 S CA 0.495 58.752 58.200 0.095 0.000 0.944 99 S CB -0.251 63.036 63.200 0.145 0.000 0.762 99 S HN 0.220 nan 8.310 nan 0.000 0.526 100 L N 1.602 122.817 121.223 -0.013 0.000 2.240 100 L HA 0.226 4.566 4.340 -0.000 0.000 0.211 100 L C 1.979 178.848 176.870 -0.002 0.000 1.106 100 L CA 0.962 55.784 54.840 -0.031 0.000 0.793 100 L CB -0.295 41.714 42.059 -0.084 0.000 0.927 100 L HN 0.587 nan 8.230 nan 0.000 0.446 101 V N -4.780 115.144 119.914 0.017 0.000 3.252 101 V HA 0.465 4.585 4.120 -0.000 0.000 0.320 101 V C 0.002 176.117 176.094 0.035 0.000 1.459 101 V CA -0.474 61.852 62.300 0.043 0.000 1.095 101 V CB -0.099 31.784 31.823 0.100 0.000 0.997 101 V HN 0.411 nan 8.190 nan 0.000 0.469 102 N N 0.614 119.334 118.700 0.034 0.000 3.340 102 N HA 0.403 5.143 4.740 -0.000 0.000 0.234 102 N C -3.376 172.165 175.510 0.051 0.000 1.196 102 N CA -0.593 52.471 53.050 0.024 0.000 0.958 102 N CB 2.698 41.183 38.487 -0.003 0.000 1.608 102 N HN -0.001 nan 8.380 nan 0.000 0.515 103 P HA 0.117 nan 4.420 nan 0.000 0.268 103 P C -0.996 176.350 177.300 0.077 0.000 1.205 103 P CA -0.113 63.028 63.100 0.067 0.000 0.771 103 P CB 0.849 32.580 31.700 0.050 0.000 0.858 104 V N 2.522 122.491 119.914 0.091 0.000 2.487 104 V HA 0.555 4.675 4.120 -0.000 0.000 0.298 104 V C 0.232 176.271 176.094 -0.092 0.000 1.028 104 V CA -0.679 61.664 62.300 0.072 0.000 0.860 104 V CB 1.703 33.672 31.823 0.243 0.000 0.991 104 V HN 0.686 nan 8.190 nan 0.000 0.427 105 A N 4.116 126.885 122.820 -0.084 0.000 2.664 105 A HA 0.625 4.945 4.320 -0.000 0.000 0.338 105 A C -0.242 177.263 177.584 -0.132 0.000 1.280 105 A CA -0.662 51.277 52.037 -0.164 0.000 0.809 105 A CB 0.319 19.255 19.000 -0.107 0.000 1.114 105 A HN 0.672 nan 8.150 nan 0.000 0.479 106 K N 1.880 122.156 120.400 -0.207 0.000 2.338 106 K HA 0.101 4.421 4.320 -0.000 0.000 0.290 106 K C -0.286 176.290 176.600 -0.040 0.000 1.069 106 K CA 0.290 56.569 56.287 -0.013 0.000 0.941 106 K CB -0.436 32.140 32.500 0.126 0.000 1.023 106 K HN 0.722 nan 8.250 nan 0.000 0.477 107 H N 3.039 122.054 119.070 -0.092 0.000 2.652 107 H HA 0.481 5.037 4.556 -0.000 0.000 0.298 107 H C -0.264 175.063 175.328 -0.001 0.000 1.076 107 H CA -0.536 55.424 56.048 -0.148 0.000 1.360 107 H CB 0.670 30.412 29.762 -0.035 0.000 1.421 107 H HN 0.830 nan 8.280 nan 0.000 0.464 108 G N 3.801 112.563 108.800 -0.064 0.000 2.788 108 G HA2 0.196 4.156 3.960 -0.000 0.000 0.293 108 G HA3 0.196 4.156 3.960 -0.000 0.000 0.293 108 G C -1.440 173.706 174.900 0.411 0.000 1.392 108 G CA -0.636 44.632 45.100 0.280 0.000 0.810 108 G HN 0.617 nan 8.290 nan 0.000 0.508 109 N N -1.327 117.671 118.700 0.497 0.000 3.243 109 N HA 0.368 5.108 4.740 -0.000 0.000 0.280 109 N C -0.862 174.937 175.510 0.481 0.000 1.545 109 N CA -0.656 52.721 53.050 0.545 0.000 0.854 109 N CB 2.119 40.732 38.487 0.211 0.000 1.612 109 N HN 0.474 nan 8.380 nan 0.000 0.577 110 R N 0.162 120.941 120.500 0.464 0.000 2.528 110 R HA 0.618 4.958 4.340 -0.000 0.000 0.271 110 R C -0.347 176.066 176.300 0.188 0.000 1.056 110 R CA -0.561 55.711 56.100 0.288 0.000 1.117 110 R CB 0.734 31.206 30.300 0.286 0.000 1.085 110 R HN 0.505 nan 8.270 nan 0.000 0.530 111 A N 2.032 124.932 122.820 0.133 0.000 2.260 111 A HA 0.232 4.552 4.320 -0.000 0.000 0.312 111 A C 1.145 178.777 177.584 0.081 0.000 1.321 111 A CA -0.675 51.422 52.037 0.101 0.000 0.928 111 A CB 0.675 19.724 19.000 0.082 0.000 1.158 111 A HN 0.621 nan 8.150 nan 0.000 0.542 112 V N 2.506 122.464 119.914 0.074 0.000 2.324 112 V HA -0.169 3.951 4.120 -0.000 0.000 0.250 112 V C 1.505 177.624 176.094 0.042 0.000 1.060 112 V CA 2.165 64.499 62.300 0.057 0.000 1.042 112 V CB -0.550 31.301 31.823 0.046 0.000 0.650 112 V HN 0.754 nan 8.190 nan 0.000 0.450 113 S N 0.427 116.148 115.700 0.034 0.000 2.686 113 S HA 0.443 4.913 4.470 -0.000 0.000 0.324 113 S C 0.983 175.599 174.600 0.027 0.000 1.172 113 S CA 0.424 58.637 58.200 0.022 0.000 1.127 113 S CB -0.322 62.883 63.200 0.009 0.000 1.338 113 S HN 0.904 nan 8.310 nan 0.000 0.547 114 G N 3.761 112.576 108.800 0.025 0.000 2.583 114 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.292 114 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.292 114 G C -0.368 174.550 174.900 0.031 0.000 1.203 114 G CA 0.016 45.131 45.100 0.024 0.000 0.987 114 G HN 0.594 nan 8.290 nan 0.000 0.554 115 K N 0.738 121.154 120.400 0.027 0.000 2.895 115 K HA 0.502 4.822 4.320 -0.000 0.000 0.191 115 K C 0.579 177.193 176.600 0.024 0.000 1.117 115 K CA 0.416 56.719 56.287 0.027 0.000 0.988 115 K CB 1.041 33.550 32.500 0.015 0.000 1.181 115 K HN 0.616 nan 8.250 nan 0.000 0.598 116 S N -1.363 114.360 115.700 0.038 0.000 2.559 116 S HA 0.098 4.568 4.470 -0.000 0.000 0.226 116 S C 1.066 175.698 174.600 0.053 0.000 1.030 116 S CA -0.319 57.907 58.200 0.042 0.000 0.956 116 S CB 0.490 63.722 63.200 0.054 0.000 0.900 116 S HN 0.396 nan 8.310 nan 0.000 0.510 117 G N 2.079 110.920 108.800 0.068 0.000 2.491 117 G HA2 0.331 4.291 3.960 -0.000 0.000 0.238 117 G HA3 0.331 4.291 3.960 -0.000 0.000 0.238 117 G C 0.926 175.857 174.900 0.053 0.000 1.277 117 G CA 0.127 45.284 45.100 0.095 0.000 0.851 117 G HN 0.456 nan 8.290 nan 0.000 0.573 118 S N 1.356 117.100 115.700 0.074 0.000 2.399 118 S HA -0.105 4.365 4.470 -0.000 0.000 0.231 118 S C 2.506 176.974 174.600 -0.220 0.000 1.022 118 S CA 1.364 59.550 58.200 -0.023 0.000 0.983 118 S CB -0.283 62.969 63.200 0.086 0.000 0.803 118 S HN 1.020 nan 8.310 nan 0.000 0.480 119 A N 2.175 124.944 122.820 -0.085 0.000 1.969 119 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 119 A C 1.965 179.427 177.584 -0.204 0.000 1.169 119 A CA 1.479 53.367 52.037 -0.248 0.000 0.635 119 A CB -0.588 18.519 19.000 0.179 0.000 0.810 119 A HN 0.528 nan 8.150 nan 0.000 0.445 120 D N -0.192 120.161 120.400 -0.078 0.000 2.103 120 D HA -0.076 4.564 4.640 -0.000 0.000 0.199 120 D C 2.144 178.391 176.300 -0.089 0.000 0.978 120 D CA 1.479 55.444 54.000 -0.057 0.000 0.829 120 D CB -0.325 40.472 40.800 -0.004 0.000 0.981 120 D HN 0.238 nan 8.370 nan 0.000 0.464 121 V N 1.659 121.511 119.914 -0.104 0.000 2.295 121 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 121 V C 2.758 178.763 176.094 -0.148 0.000 1.049 121 V CA 1.098 63.330 62.300 -0.113 0.000 1.024 121 V CB -0.557 31.199 31.823 -0.112 0.000 0.648 121 V HN 0.162 nan 8.190 nan 0.000 0.447 122 L N -0.090 120.993 121.223 -0.233 0.000 2.042 122 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 122 L C 2.656 179.467 176.870 -0.099 0.000 1.076 122 L CA 2.180 56.870 54.840 -0.249 0.000 0.749 122 L CB -0.523 41.223 42.059 -0.522 0.000 0.893 122 L HN 0.469 nan 8.230 nan 0.000 0.432 123 E N 0.190 120.322 120.200 -0.112 0.000 2.077 123 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 123 E C 2.160 178.738 176.600 -0.037 0.000 0.989 123 E CA 1.177 57.545 56.400 -0.054 0.000 0.800 123 E CB -0.034 29.620 29.700 -0.077 0.000 0.746 123 E HN 0.467 nan 8.360 nan 0.000 0.452 124 A N 0.498 123.286 122.820 -0.053 0.000 2.070 124 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 124 A C 1.895 179.456 177.584 -0.038 0.000 1.159 124 A CA 0.804 52.815 52.037 -0.043 0.000 0.656 124 A CB -0.210 18.759 19.000 -0.051 0.000 0.800 124 A HN 0.283 nan 8.150 nan 0.000 0.453 125 L N -1.848 119.352 121.223 -0.040 0.000 2.446 125 L HA 0.217 4.557 4.340 -0.000 0.000 0.219 125 L C 1.814 178.689 176.870 0.010 0.000 1.116 125 L CA 1.393 56.217 54.840 -0.027 0.000 0.844 125 L CB -0.791 41.241 42.059 -0.045 0.000 0.970 125 L HN 0.662 nan 8.230 nan 0.000 0.457 126 G N -2.091 106.723 108.800 0.024 0.000 2.168 126 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.197 126 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.197 126 G C 0.206 175.141 174.900 0.059 0.000 0.997 126 G CA -0.042 45.074 45.100 0.027 0.000 0.658 126 G HN 0.250 nan 8.290 nan 0.000 0.513 127 Y N 1.455 121.728 120.300 -0.044 0.000 2.336 127 Y HA 0.558 5.108 4.550 -0.000 0.000 0.331 127 Y C 0.509 176.393 175.900 -0.027 0.000 1.211 127 Y CA -0.339 57.749 58.100 -0.021 0.000 1.346 127 Y CB 0.866 39.313 38.460 -0.022 0.000 1.271 127 Y HN 0.129 nan 8.280 nan 0.000 0.538 128 N N 6.349 124.785 118.700 -0.439 0.000 2.521 128 N HA 0.058 4.798 4.740 -0.000 0.000 0.236 128 N C 0.856 176.279 175.510 -0.144 0.000 1.067 128 N CA -0.139 52.761 53.050 -0.250 0.000 0.939 128 N CB -0.195 38.140 38.487 -0.253 0.000 1.201 128 N HN 0.777 nan 8.380 nan 0.000 0.511 129 I N 0.204 120.830 120.570 0.095 0.000 2.657 129 I HA -0.013 4.157 4.170 -0.000 0.000 0.261 129 I C -0.157 176.079 176.117 0.198 0.000 1.212 129 I CA 0.825 62.282 61.300 0.261 0.000 1.453 129 I CB -0.068 37.894 38.000 -0.063 0.000 1.092 129 I HN 0.271 nan 8.210 nan 0.000 0.452 130 I N 3.376 123.961 120.570 0.026 0.000 2.297 130 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 130 I C -0.457 175.579 176.117 -0.134 0.000 1.033 130 I CA -0.299 60.965 61.300 -0.060 0.000 1.253 130 I CB 1.131 39.084 38.000 -0.078 0.000 1.396 130 I HN -0.083 nan 8.210 nan 0.000 0.476 131 V N 9.136 128.961 119.914 -0.149 0.000 2.419 131 V HA 0.307 4.427 4.120 -0.000 0.000 0.287 131 V C -2.284 173.754 176.094 -0.093 0.000 1.017 131 V CA -1.665 60.592 62.300 -0.071 0.000 0.844 131 V CB 1.984 33.858 31.823 0.085 0.000 1.011 131 V HN 0.536 nan 8.190 nan 0.000 0.429 132 P HA 0.138 nan 4.420 nan 0.000 0.269 132 P C -1.704 175.673 177.300 0.130 0.000 1.209 132 P CA -1.067 62.029 63.100 -0.005 0.000 0.776 132 P CB 0.371 32.083 31.700 0.020 0.000 0.876 133 P HA -0.238 nan 4.420 nan 0.000 0.217 133 P C 0.887 178.258 177.300 0.118 0.000 1.151 133 P CA 1.787 65.013 63.100 0.210 0.000 0.849 133 P CB 0.179 31.974 31.700 0.158 0.000 0.787 134 E N 0.045 120.292 120.200 0.077 0.000 2.023 134 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 134 E C 2.409 179.038 176.600 0.048 0.000 1.003 134 E CA 1.223 57.653 56.400 0.051 0.000 0.809 134 E CB -0.897 28.824 29.700 0.036 0.000 0.755 134 E HN 0.205 nan 8.360 nan 0.000 0.449 135 R N 0.279 120.807 120.500 0.046 0.000 2.115 135 R HA -0.031 4.309 4.340 -0.000 0.000 0.230 135 R C 2.143 178.474 176.300 0.052 0.000 1.111 135 R CA 1.109 57.231 56.100 0.037 0.000 0.976 135 R CB -0.212 30.099 30.300 0.019 0.000 0.870 135 R HN 0.223 nan 8.270 nan 0.000 0.445 136 A N 1.372 124.238 122.820 0.076 0.000 1.865 136 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 136 A C 2.084 179.699 177.584 0.051 0.000 1.191 136 A CA 1.797 53.881 52.037 0.079 0.000 0.623 136 A CB -0.499 18.576 19.000 0.125 0.000 0.826 136 A HN 0.354 nan 8.150 nan 0.000 0.444 137 K N -0.926 119.504 120.400 0.050 0.000 2.209 137 K HA -0.178 4.142 4.320 -0.000 0.000 0.204 137 K C 1.958 178.579 176.600 0.036 0.000 1.048 137 K CA 1.523 57.830 56.287 0.035 0.000 0.940 137 K CB -0.027 32.493 32.500 0.033 0.000 0.729 137 K HN 0.430 nan 8.250 nan 0.000 0.451 138 E N 0.627 120.850 120.200 0.040 0.000 2.158 138 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 138 E C 1.645 178.274 176.600 0.049 0.000 0.982 138 E CA 0.785 57.208 56.400 0.038 0.000 0.823 138 E CB -0.006 29.713 29.700 0.032 0.000 0.766 138 E HN 0.287 nan 8.360 nan 0.000 0.468 139 L N -0.523 120.736 121.223 0.060 0.000 2.156 139 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 139 L C 2.187 179.118 176.870 0.100 0.000 1.095 139 L CA 0.619 55.511 54.840 0.088 0.000 0.770 139 L CB -0.269 41.858 42.059 0.114 0.000 0.914 139 L HN 0.077 nan 8.230 nan 0.000 0.439 140 V N -0.097 119.860 119.914 0.072 0.000 2.453 140 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 140 V C 2.148 178.280 176.094 0.064 0.000 1.048 140 V CA 1.467 63.806 62.300 0.065 0.000 1.049 140 V CB -0.617 31.223 31.823 0.028 0.000 0.672 140 V HN 0.492 nan 8.190 nan 0.000 0.457 141 N N 0.706 119.437 118.700 0.051 0.000 2.216 141 N HA -0.100 4.640 4.740 -0.000 0.000 0.183 141 N C 1.659 177.197 175.510 0.047 0.000 1.017 141 N CA 1.131 54.207 53.050 0.043 0.000 0.861 141 N CB -0.124 38.383 38.487 0.034 0.000 0.986 141 N HN 0.549 nan 8.380 nan 0.000 0.428 142 K N -0.744 119.688 120.400 0.054 0.000 2.361 142 K HA 0.117 4.437 4.320 -0.000 0.000 0.194 142 K C 0.926 177.565 176.600 0.064 0.000 1.032 142 K CA 0.486 56.804 56.287 0.051 0.000 1.048 142 K CB 0.752 33.279 32.500 0.045 0.000 0.842 142 K HN -0.040 nan 8.250 nan 0.000 0.526 143 T N -0.259 114.349 114.554 0.090 0.000 3.130 143 T HA 0.101 4.451 4.350 -0.000 0.000 0.288 143 T C 0.015 174.801 174.700 0.143 0.000 0.936 143 T CA -0.264 61.903 62.100 0.111 0.000 0.897 143 T CB -0.154 68.799 68.868 0.143 0.000 1.178 143 T HN 0.295 nan 8.240 nan 0.000 0.543 144 N N -0.071 118.706 118.700 0.130 0.000 2.753 144 N HA -0.178 4.562 4.740 -0.000 0.000 0.251 144 N C -0.752 174.896 175.510 0.230 0.000 1.097 144 N CA 0.788 53.920 53.050 0.137 0.000 0.786 144 N CB -0.597 37.955 38.487 0.108 0.000 1.137 144 N HN 0.531 nan 8.380 nan 0.000 0.566 145 F N -0.094 119.895 119.950 0.064 0.000 2.628 145 F HA 0.652 5.179 4.527 0.000 0.000 0.309 145 F C -1.446 174.429 175.800 0.124 0.000 1.108 145 F CA -0.618 57.429 58.000 0.078 0.000 0.971 145 F CB 1.808 40.847 39.000 0.065 0.000 1.279 145 F HN -0.245 nan 8.300 nan 0.000 0.441 146 V N 6.110 125.575 119.914 -0.749 0.000 3.000 146 V HA 0.488 4.608 4.120 -0.000 0.000 0.300 146 V C -2.171 173.586 176.094 -0.563 0.000 1.251 146 V CA -0.689 61.393 62.300 -0.363 0.000 0.972 146 V CB 2.034 33.797 31.823 -0.100 0.000 1.065 146 V HN 0.706 nan 8.190 nan 0.000 0.431 147 F N 6.687 126.475 119.950 -0.270 0.000 2.415 147 F HA 0.688 5.215 4.527 0.000 0.000 0.348 147 F C -0.577 175.217 175.800 -0.011 0.000 1.119 147 F CA -0.818 57.078 58.000 -0.173 0.000 1.069 147 F CB 1.286 40.248 39.000 -0.064 0.000 1.124 147 F HN 0.415 nan 8.300 nan 0.000 0.472 148 L N 8.466 129.239 121.223 -0.750 0.000 2.287 148 L HA 0.261 4.601 4.340 -0.000 0.000 0.280 148 L C -0.341 176.217 176.870 -0.521 0.000 1.055 148 L CA -0.516 53.904 54.840 -0.700 0.000 0.863 148 L CB 0.323 41.886 42.059 -0.827 0.000 1.245 148 L HN 0.628 nan 8.230 nan 0.000 0.432 149 F N 2.483 122.209 119.950 -0.374 0.000 2.538 149 F HA 0.021 4.548 4.527 0.000 0.000 0.382 149 F C 1.560 177.530 175.800 0.283 0.000 1.069 149 F CA -0.358 57.620 58.000 -0.038 0.000 1.138 149 F CB 1.136 40.308 39.000 0.287 0.000 1.068 149 F HN 0.680 nan 8.300 nan 0.000 0.556 150 A N 4.491 127.399 122.820 0.146 0.000 1.892 150 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 150 A C 2.080 179.672 177.584 0.013 0.000 1.188 150 A CA 1.996 54.199 52.037 0.277 0.000 0.631 150 A CB -0.803 18.270 19.000 0.121 0.000 0.822 150 A HN 0.902 nan 8.150 nan 0.000 0.447 151 Q N -2.416 117.048 119.800 -0.560 0.000 2.197 151 Q HA -0.240 4.100 4.340 -0.000 0.000 0.207 151 Q C 1.790 177.669 176.000 -0.201 0.000 0.984 151 Q CA 2.159 57.654 55.803 -0.514 0.000 0.869 151 Q CB -0.233 27.905 28.738 -1.000 0.000 0.906 151 Q HN 0.862 nan 8.270 nan 0.000 0.426 152 Y N -1.598 118.581 120.300 -0.201 0.000 2.343 152 Y HA -0.064 4.486 4.550 -0.000 0.000 0.294 152 Y C 0.987 176.801 175.900 -0.143 0.000 1.122 152 Y CA 0.716 58.794 58.100 -0.037 0.000 1.173 152 Y CB 0.118 38.669 38.460 0.151 0.000 1.077 152 Y HN 0.064 nan 8.280 nan 0.000 0.542 153 Y N -0.423 119.900 120.300 0.040 0.000 2.583 153 Y HA 0.008 4.558 4.550 -0.000 0.000 0.293 153 Y C 0.540 176.182 175.900 -0.430 0.000 1.157 153 Y CA 0.839 58.831 58.100 -0.179 0.000 1.315 153 Y CB -0.014 38.339 38.460 -0.179 0.000 1.021 153 Y HN 0.155 nan 8.280 nan 0.000 0.536 154 H N 0.127 119.199 119.070 0.003 0.000 2.386 154 H HA 0.188 4.744 4.556 -0.000 0.000 0.232 154 H C -1.733 173.538 175.328 -0.095 0.000 1.416 154 H CA -1.636 54.400 56.048 -0.021 0.000 1.285 154 H CB 0.545 30.332 29.762 0.041 0.000 1.625 154 H HN 0.207 nan 8.280 nan 0.000 0.521 155 P HA -0.156 nan 4.420 nan 0.000 0.215 155 P C 1.546 178.802 177.300 -0.075 0.000 1.153 155 P CA 1.202 64.224 63.100 -0.129 0.000 0.853 155 P CB 0.353 31.924 31.700 -0.214 0.000 0.788 156 A N 0.103 122.893 122.820 -0.050 0.000 2.032 156 A HA -0.162 4.158 4.320 -0.000 0.000 0.221 156 A C 2.172 179.724 177.584 -0.054 0.000 1.165 156 A CA 1.758 53.770 52.037 -0.041 0.000 0.645 156 A CB -1.330 17.659 19.000 -0.018 0.000 0.807 156 A HN 0.069 nan 8.150 nan 0.000 0.453 157 M N 0.327 119.894 119.600 -0.055 0.000 2.629 157 M HA -0.138 4.342 4.480 -0.000 0.000 0.257 157 M C 1.843 178.067 176.300 -0.126 0.000 1.071 157 M CA 1.610 56.834 55.300 -0.126 0.000 1.077 157 M CB -1.025 31.500 32.600 -0.125 0.000 1.423 157 M HN 0.753 nan 8.290 nan 0.000 0.508 158 K N -0.412 119.937 120.400 -0.085 0.000 2.148 158 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 158 K C 1.233 177.792 176.600 -0.070 0.000 1.050 158 K CA 1.156 57.401 56.287 -0.071 0.000 0.942 158 K CB -0.425 32.041 32.500 -0.055 0.000 0.724 158 K HN 0.225 nan 8.250 nan 0.000 0.446 159 N N 1.056 119.714 118.700 -0.071 0.000 2.519 159 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 159 N C 1.272 176.741 175.510 -0.068 0.000 1.062 159 N CA 0.966 53.981 53.050 -0.058 0.000 0.910 159 N CB 0.503 38.961 38.487 -0.047 0.000 0.958 159 N HN 0.190 nan 8.380 nan 0.000 0.445 160 V N -0.482 119.365 119.914 -0.112 0.000 3.346 160 V HA 0.371 4.491 4.120 -0.000 0.000 0.309 160 V C 1.618 177.636 176.094 -0.126 0.000 1.457 160 V CA 0.302 62.523 62.300 -0.132 0.000 1.069 160 V CB 0.015 31.690 31.823 -0.246 0.000 0.944 160 V HN 0.113 nan 8.190 nan 0.000 0.449 161 A N 0.910 123.669 122.820 -0.102 0.000 1.877 161 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 161 A C 1.906 179.464 177.584 -0.043 0.000 1.186 161 A CA 2.346 54.338 52.037 -0.075 0.000 0.620 161 A CB -0.758 18.209 19.000 -0.056 0.000 0.822 161 A HN 0.652 nan 8.150 nan 0.000 0.443 162 N N -0.011 118.670 118.700 -0.032 0.000 2.084 162 N HA -0.134 4.606 4.740 -0.000 0.000 0.190 162 N C 1.513 177.017 175.510 -0.010 0.000 1.030 162 N CA 1.892 54.932 53.050 -0.016 0.000 0.849 162 N CB -0.416 38.064 38.487 -0.012 0.000 1.012 162 N HN 0.139 nan 8.380 nan 0.000 0.423 163 V N 1.118 121.025 119.914 -0.011 0.000 2.287 163 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 163 V C 2.526 178.625 176.094 0.008 0.000 1.053 163 V CA 1.721 64.024 62.300 0.004 0.000 1.027 163 V CB -0.487 31.344 31.823 0.014 0.000 0.646 163 V HN 0.362 nan 8.190 nan 0.000 0.447 164 R N -0.210 120.287 120.500 -0.006 0.000 2.081 164 R HA -0.213 4.127 4.340 -0.000 0.000 0.235 164 R C 2.424 178.729 176.300 0.009 0.000 1.131 164 R CA 1.850 57.954 56.100 0.006 0.000 0.960 164 R CB -0.325 29.963 30.300 -0.020 0.000 0.856 164 R HN 0.491 nan 8.270 nan 0.000 0.436 165 K N 0.084 120.484 120.400 -0.000 0.000 2.025 165 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 165 K C 1.883 178.488 176.600 0.009 0.000 1.049 165 K CA 1.827 58.117 56.287 0.005 0.000 0.933 165 K CB -0.001 32.500 32.500 0.002 0.000 0.714 165 K HN 0.008 nan 8.250 nan 0.000 0.438 166 T N 1.826 116.385 114.554 0.008 0.000 2.720 166 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 166 T C 1.754 176.462 174.700 0.013 0.000 1.037 166 T CA 1.350 63.456 62.100 0.010 0.000 1.144 166 T CB -0.180 68.693 68.868 0.009 0.000 0.864 166 T HN 0.144 nan 8.240 nan 0.000 0.444 167 L N 0.521 121.754 121.223 0.017 0.000 2.012 167 L HA -0.014 4.326 4.340 -0.000 0.000 0.210 167 L C 2.251 179.132 176.870 0.018 0.000 1.073 167 L CA 1.322 56.174 54.840 0.021 0.000 0.748 167 L CB -1.042 41.035 42.059 0.030 0.000 0.891 167 L HN 0.577 nan 8.230 nan 0.000 0.431 168 G N 0.674 109.485 108.800 0.018 0.000 2.179 168 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.257 168 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.257 168 G C 0.175 175.085 174.900 0.017 0.000 1.010 168 G CA 0.751 45.861 45.100 0.016 0.000 0.736 168 G HN 0.530 nan 8.290 nan 0.000 0.513 169 I N -4.104 116.480 120.570 0.023 0.000 3.108 169 I HA 0.853 5.023 4.170 -0.000 0.000 0.312 169 I C 0.102 176.239 176.117 0.033 0.000 1.095 169 I CA -1.946 59.367 61.300 0.023 0.000 1.000 169 I CB 1.383 39.395 38.000 0.020 0.000 1.229 169 I HN -0.205 nan 8.210 nan 0.000 0.454 170 R N 2.240 122.759 120.500 0.032 0.000 2.438 170 R HA 0.458 4.798 4.340 -0.000 0.000 0.287 170 R C -0.137 176.190 176.300 0.045 0.000 1.077 170 R CA -0.105 56.023 56.100 0.046 0.000 1.034 170 R CB 0.741 31.071 30.300 0.050 0.000 0.993 170 R HN 0.963 nan 8.270 nan 0.000 0.459 171 T N -2.187 112.403 114.554 0.059 0.000 2.864 171 T HA 0.308 4.658 4.350 -0.000 0.000 0.289 171 T C 1.395 176.086 174.700 -0.016 0.000 1.082 171 T CA -0.922 61.199 62.100 0.035 0.000 1.009 171 T CB 1.064 69.995 68.868 0.104 0.000 1.234 171 T HN 0.516 nan 8.240 nan 0.000 0.526 172 I N -0.199 120.273 120.570 -0.162 0.000 2.290 172 I HA -0.169 4.001 4.170 -0.000 0.000 0.253 172 I C 1.612 177.559 176.117 -0.284 0.000 1.112 172 I CA 1.742 62.837 61.300 -0.342 0.000 1.377 172 I CB -0.212 37.350 38.000 -0.730 0.000 1.060 172 I HN 0.705 nan 8.210 nan 0.000 0.428 173 F N 0.811 120.718 119.950 -0.071 0.000 2.451 173 F HA -0.149 4.378 4.527 0.000 0.000 0.299 173 F C 2.168 177.965 175.800 -0.005 0.000 1.101 173 F CA 0.840 58.836 58.000 -0.006 0.000 1.436 173 F CB -0.454 38.564 39.000 0.029 0.000 1.074 173 F HN 0.190 nan 8.300 nan 0.000 0.553 174 N N 0.770 119.559 118.700 0.148 0.000 2.494 174 N HA -0.017 4.723 4.740 -0.000 0.000 0.182 174 N C 1.431 177.002 175.510 0.102 0.000 1.076 174 N CA 1.050 54.173 53.050 0.122 0.000 0.908 174 N CB 0.084 38.638 38.487 0.111 0.000 0.967 174 N HN 0.431 nan 8.380 nan 0.000 0.449 175 I N -2.830 117.760 120.570 0.032 0.000 3.936 175 I HA 0.249 4.419 4.170 -0.000 0.000 0.330 175 I C 0.600 176.704 176.117 -0.021 0.000 1.509 175 I CA -0.014 61.280 61.300 -0.011 0.000 1.126 175 I CB -0.040 37.864 38.000 -0.159 0.000 1.115 175 I HN -0.170 nan 8.210 nan 0.000 0.424 176 L N 0.605 121.841 121.223 0.021 0.000 2.664 176 L HA 0.441 4.781 4.340 -0.000 0.000 0.233 176 L C 2.427 179.339 176.870 0.071 0.000 1.113 176 L CA 0.527 55.391 54.840 0.041 0.000 0.896 176 L CB -0.000 42.091 42.059 0.054 0.000 1.163 176 L HN 0.373 nan 8.230 nan 0.000 0.497 177 G N 2.655 111.487 108.800 0.053 0.000 2.631 177 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 177 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 177 G C -0.295 174.659 174.900 0.091 0.000 1.214 177 G CA 1.269 46.382 45.100 0.023 0.000 0.785 177 G HN 0.287 nan 8.290 nan 0.000 0.596 178 P HA -0.026 nan 4.420 nan 0.000 0.221 178 P C 1.662 179.086 177.300 0.207 0.000 1.145 178 P CA 0.886 64.062 63.100 0.127 0.000 0.795 178 P CB -0.135 31.594 31.700 0.048 0.000 0.775 179 L N -0.169 121.172 121.223 0.197 0.000 2.591 179 L HA 0.083 4.423 4.340 -0.000 0.000 0.228 179 L C 1.314 178.340 176.870 0.259 0.000 1.133 179 L CA 0.989 55.996 54.840 0.279 0.000 0.880 179 L CB -0.747 41.431 42.059 0.199 0.000 1.033 179 L HN 0.066 nan 8.230 nan 0.000 0.450 180 T N -4.670 110.042 114.554 0.263 0.000 3.355 180 T HA 0.130 4.480 4.350 -0.000 0.000 0.276 180 T C 0.259 175.076 174.700 0.195 0.000 1.003 180 T CA -0.593 61.655 62.100 0.246 0.000 0.943 180 T CB -0.604 68.400 68.868 0.227 0.000 1.158 180 T HN 0.047 nan 8.240 nan 0.000 0.513 181 N N 2.882 121.665 118.700 0.137 0.000 2.411 181 N HA 0.111 4.851 4.740 -0.000 0.000 0.265 181 N C -1.682 173.692 175.510 -0.227 0.000 1.266 181 N CA -1.242 51.747 53.050 -0.102 0.000 0.889 181 N CB 0.852 39.369 38.487 0.051 0.000 1.069 181 N HN 0.057 nan 8.380 nan 0.000 0.476 182 P HA -0.040 nan 4.420 nan 0.000 0.228 182 P C -0.062 177.111 177.300 -0.212 0.000 1.151 182 P CA 0.700 63.608 63.100 -0.320 0.000 0.770 182 P CB 0.300 31.731 31.700 -0.448 0.000 0.786 183 A N -0.718 121.977 122.820 -0.208 0.000 2.308 183 A HA 0.164 4.484 4.320 -0.000 0.000 0.217 183 A C 0.940 178.471 177.584 -0.088 0.000 1.216 183 A CA 0.269 52.226 52.037 -0.134 0.000 0.864 183 A CB -0.996 17.922 19.000 -0.136 0.000 0.902 183 A HN 0.115 nan 8.150 nan 0.000 0.499 184 N N -1.396 117.246 118.700 -0.097 0.000 2.725 184 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 184 N C 0.051 175.513 175.510 -0.081 0.000 1.103 184 N CA 0.849 53.835 53.050 -0.106 0.000 0.707 184 N CB -1.850 36.576 38.487 -0.103 0.000 1.043 184 N HN 0.797 nan 8.380 nan 0.000 0.553 185 A N 0.496 123.303 122.820 -0.021 0.000 2.545 185 A HA 0.121 4.441 4.320 -0.000 0.000 0.253 185 A C 1.355 178.981 177.584 0.070 0.000 1.074 185 A CA 0.233 52.304 52.037 0.057 0.000 0.760 185 A CB 0.353 19.416 19.000 0.105 0.000 1.005 185 A HN 0.302 nan 8.150 nan 0.000 0.506 186 K N 1.546 121.961 120.400 0.024 0.000 2.365 186 K HA 0.015 4.335 4.320 -0.000 0.000 0.197 186 K C -0.667 175.851 176.600 -0.136 0.000 1.042 186 K CA 0.965 57.180 56.287 -0.120 0.000 0.987 186 K CB -0.101 32.207 32.500 -0.321 0.000 0.779 186 K HN 0.748 nan 8.250 nan 0.000 0.484 187 Y N 0.618 121.033 120.300 0.191 0.000 2.352 187 Y HA 0.399 4.949 4.550 -0.000 0.000 0.339 187 Y C 0.321 176.312 175.900 0.151 0.000 0.992 187 Y CA -0.667 57.528 58.100 0.158 0.000 1.100 187 Y CB 1.732 40.253 38.460 0.100 0.000 1.192 187 Y HN -0.174 nan 8.280 nan 0.000 0.458 188 Q N 2.402 122.331 119.800 0.215 0.000 2.391 188 Q HA 0.387 4.727 4.340 -0.000 0.000 0.279 188 Q C -2.038 174.002 176.000 0.066 0.000 1.028 188 Q CA -1.148 54.729 55.803 0.123 0.000 0.836 188 Q CB 3.385 32.162 28.738 0.066 0.000 1.414 188 Q HN 0.668 nan 8.270 nan 0.000 0.397 189 L N 3.400 124.670 121.223 0.078 0.000 2.298 189 L HA 0.582 4.922 4.340 -0.000 0.000 0.284 189 L C -1.148 175.738 176.870 0.026 0.000 1.013 189 L CA 0.056 54.935 54.840 0.066 0.000 0.824 189 L CB 1.267 43.379 42.059 0.088 0.000 1.221 189 L HN 0.718 nan 8.230 nan 0.000 0.418 190 M N 4.707 124.304 119.600 -0.006 0.000 2.190 190 M HA 0.654 5.134 4.480 -0.000 0.000 0.312 190 M C -0.182 176.097 176.300 -0.036 0.000 0.990 190 M CA -0.476 54.806 55.300 -0.030 0.000 0.927 190 M CB 1.268 33.826 32.600 -0.070 0.000 1.571 190 M HN 0.763 nan 8.290 nan 0.000 0.427 191 G N 3.653 112.413 108.800 -0.067 0.000 2.420 191 G HA2 0.581 4.541 3.960 -0.000 0.000 0.284 191 G HA3 0.581 4.541 3.960 -0.000 0.000 0.284 191 G C -0.807 173.961 174.900 -0.221 0.000 1.177 191 G CA -0.517 44.514 45.100 -0.115 0.000 0.841 191 G HN 0.810 nan 8.290 nan 0.000 0.527 192 V N -0.544 119.260 119.914 -0.182 0.000 3.001 192 V HA 0.654 4.774 4.120 -0.000 0.000 0.314 192 V C 0.002 176.008 176.094 -0.146 0.000 1.099 192 V CA -1.058 61.131 62.300 -0.185 0.000 0.989 192 V CB 1.803 33.647 31.823 0.035 0.000 1.040 192 V HN 0.645 nan 8.190 nan 0.000 0.434 193 F N 1.521 121.625 119.950 0.257 0.000 2.727 193 F HA 0.426 4.953 4.527 -0.000 0.000 0.302 193 F C 1.178 177.094 175.800 0.193 0.000 1.097 193 F CA 0.534 58.691 58.000 0.262 0.000 1.330 193 F CB 0.568 39.663 39.000 0.157 0.000 1.084 193 F HN 0.816 nan 8.300 nan 0.000 0.578 194 S N -1.587 114.128 115.700 0.024 0.000 2.570 194 S HA 0.356 4.826 4.470 -0.000 0.000 0.270 194 S C 0.174 174.363 174.600 -0.686 0.000 1.149 194 S CA -1.007 56.889 58.200 -0.506 0.000 0.837 194 S CB 1.966 64.915 63.200 -0.418 0.000 1.124 194 S HN 0.039 nan 8.310 nan 0.000 0.465 195 K N 0.450 120.327 120.400 -0.872 0.000 2.148 195 K HA -0.048 4.272 4.320 -0.000 0.000 0.204 195 K C 0.875 177.310 176.600 -0.275 0.000 1.050 195 K CA 1.438 57.379 56.287 -0.577 0.000 0.942 195 K CB -0.234 31.922 32.500 -0.573 0.000 0.724 195 K HN 0.579 nan 8.250 nan 0.000 0.446 196 D N 0.489 120.744 120.400 -0.241 0.000 2.117 196 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 196 D C 1.759 178.078 176.300 0.031 0.000 0.987 196 D CA 1.233 55.171 54.000 -0.105 0.000 0.829 196 D CB -0.157 40.578 40.800 -0.109 0.000 0.961 196 D HN 0.448 nan 8.370 nan 0.000 0.460 197 H N 0.233 119.241 119.070 -0.102 0.000 2.491 197 H HA 0.037 4.593 4.556 -0.000 0.000 0.290 197 H C 2.337 177.634 175.328 -0.052 0.000 1.050 197 H CA -0.215 55.798 56.048 -0.058 0.000 1.309 197 H CB 0.413 30.159 29.762 -0.027 0.000 1.392 197 H HN 0.066 nan 8.280 nan 0.000 0.554 198 L N 0.592 121.844 121.223 0.048 0.000 1.994 198 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 198 L C 2.404 179.288 176.870 0.023 0.000 1.071 198 L CA 1.478 56.336 54.840 0.030 0.000 0.745 198 L CB -0.250 41.812 42.059 0.004 0.000 0.892 198 L HN 0.361 nan 8.230 nan 0.000 0.431 199 D N -0.072 120.330 120.400 0.004 0.000 2.084 199 D HA -0.229 4.411 4.640 -0.000 0.000 0.194 199 D C 2.209 178.514 176.300 0.008 0.000 0.990 199 D CA 1.572 55.574 54.000 0.002 0.000 0.826 199 D CB 0.004 40.796 40.800 -0.013 0.000 0.971 199 D HN 0.232 nan 8.370 nan 0.000 0.453 200 L N 0.837 122.067 121.223 0.012 0.000 2.012 200 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 200 L C 2.438 179.306 176.870 -0.004 0.000 1.073 200 L CA 1.468 56.310 54.840 0.003 0.000 0.748 200 L CB -0.641 41.418 42.059 0.001 0.000 0.891 200 L HN 0.094 nan 8.230 nan 0.000 0.431 201 L N -0.777 120.440 121.223 -0.010 0.000 2.156 201 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 201 L C 2.656 179.534 176.870 0.013 0.000 1.095 201 L CA 1.157 55.989 54.840 -0.014 0.000 0.770 201 L CB -0.763 41.275 42.059 -0.034 0.000 0.914 201 L HN 0.493 nan 8.230 nan 0.000 0.439 202 S N -0.237 115.475 115.700 0.020 0.000 2.368 202 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 202 S C 1.936 176.579 174.600 0.072 0.000 1.029 202 S CA 0.743 58.964 58.200 0.035 0.000 0.988 202 S CB -0.281 62.939 63.200 0.032 0.000 0.838 202 S HN 0.346 nan 8.310 nan 0.000 0.462 203 K N 1.276 121.707 120.400 0.052 0.000 2.097 203 K HA 0.022 4.342 4.320 -0.000 0.000 0.206 203 K C 2.492 179.174 176.600 0.137 0.000 1.049 203 K CA 1.448 57.779 56.287 0.072 0.000 0.933 203 K CB -0.324 32.193 32.500 0.028 0.000 0.717 203 K HN 0.392 nan 8.250 nan 0.000 0.442 204 S N 0.994 116.750 115.700 0.094 0.000 2.368 204 S HA -0.110 4.360 4.470 -0.000 0.000 0.224 204 S C 2.148 176.835 174.600 0.145 0.000 1.029 204 S CA 1.139 59.398 58.200 0.099 0.000 0.988 204 S CB -0.152 63.080 63.200 0.053 0.000 0.838 204 S HN 0.416 nan 8.310 nan 0.000 0.462 205 A N 0.597 123.502 122.820 0.143 0.000 1.972 205 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 205 A C 1.898 179.636 177.584 0.256 0.000 1.169 205 A CA 1.377 53.527 52.037 0.189 0.000 0.635 205 A CB -0.961 18.032 19.000 -0.012 0.000 0.810 205 A HN 0.570 nan 8.150 nan 0.000 0.446 206 Y N 0.771 121.127 120.300 0.093 0.000 2.384 206 Y HA -0.161 4.389 4.550 -0.000 0.000 0.289 206 Y C 1.582 177.535 175.900 0.089 0.000 1.152 206 Y CA 2.066 60.218 58.100 0.086 0.000 1.258 206 Y CB -0.031 38.460 38.460 0.051 0.000 0.979 206 Y HN 0.471 nan 8.280 nan 0.000 0.549 207 E N -0.686 119.539 120.200 0.043 0.000 2.548 207 E HA 0.171 4.521 4.350 -0.000 0.000 0.206 207 E C 0.835 177.425 176.600 -0.016 0.000 1.005 207 E CA -0.075 56.295 56.400 -0.049 0.000 0.951 207 E CB 0.182 29.907 29.700 0.041 0.000 1.035 207 E HN 0.428 nan 8.360 nan 0.000 0.470 208 L N 0.586 121.842 121.223 0.054 0.000 2.700 208 L HA 0.139 4.479 4.340 -0.000 0.000 0.234 208 L C -0.111 176.652 176.870 -0.179 0.000 1.156 208 L CA -0.119 54.730 54.840 0.013 0.000 0.946 208 L CB 0.145 42.319 42.059 0.191 0.000 1.216 208 L HN 0.072 nan 8.230 nan 0.000 0.493 209 D N 0.163 120.486 120.400 -0.130 0.000 2.718 209 D HA -0.242 4.398 4.640 -0.000 0.000 0.242 209 D C -0.551 175.585 176.300 -0.273 0.000 1.123 209 D CA 0.528 54.411 54.000 -0.195 0.000 0.690 209 D CB -1.049 39.626 40.800 -0.208 0.000 1.059 209 D HN 0.052 nan 8.370 nan 0.000 0.429 210 F N 0.123 120.003 119.950 -0.117 0.000 2.399 210 F HA 0.447 4.974 4.527 -0.000 0.000 0.328 210 F C 1.856 177.545 175.800 -0.184 0.000 1.084 210 F CA -0.941 56.975 58.000 -0.140 0.000 1.053 210 F CB 0.895 39.840 39.000 -0.092 0.000 1.209 210 F HN -0.155 nan 8.300 nan 0.000 0.502 211 N N 1.013 119.636 118.700 -0.129 0.000 2.207 211 N HA -0.059 4.681 4.740 -0.000 0.000 0.182 211 N C -0.150 175.291 175.510 -0.114 0.000 1.020 211 N CA 1.014 53.932 53.050 -0.219 0.000 0.858 211 N CB 0.042 38.215 38.487 -0.524 0.000 0.991 211 N HN 0.479 nan 8.380 nan 0.000 0.427 212 K N -0.041 120.284 120.400 -0.125 0.000 2.589 212 K HA 0.387 4.707 4.320 -0.000 0.000 0.253 212 K C -2.053 174.574 176.600 0.044 0.000 0.974 212 K CA -0.345 55.961 56.287 0.031 0.000 0.835 212 K CB 1.241 33.824 32.500 0.139 0.000 1.272 212 K HN -0.023 nan 8.250 nan 0.000 0.444 213 I N 6.208 126.764 120.570 -0.024 0.000 2.499 213 I HA 0.480 4.650 4.170 -0.000 0.000 0.288 213 I C -1.416 174.673 176.117 -0.046 0.000 1.048 213 I CA -0.942 60.264 61.300 -0.157 0.000 1.062 213 I CB 1.056 38.662 38.000 -0.656 0.000 1.238 213 I HN 0.665 nan 8.210 nan 0.000 0.426 214 I N 7.711 128.293 120.570 0.021 0.000 2.354 214 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 214 I C -0.931 175.209 176.117 0.039 0.000 0.989 214 I CA -0.796 60.554 61.300 0.083 0.000 1.188 214 I CB 1.707 39.817 38.000 0.183 0.000 1.342 214 I HN 0.391 nan 8.210 nan 0.000 0.457 215 L N 7.817 129.067 121.223 0.044 0.000 2.317 215 L HA 0.608 4.948 4.340 -0.000 0.000 0.281 215 L C -0.296 176.621 176.870 0.077 0.000 1.024 215 L CA -0.452 54.408 54.840 0.034 0.000 0.810 215 L CB 1.840 43.913 42.059 0.024 0.000 1.240 215 L HN 0.390 nan 8.230 nan 0.000 0.427 216 V N 1.232 121.191 119.914 0.074 0.000 2.925 216 V HA 0.617 4.737 4.120 -0.000 0.000 0.311 216 V C -1.625 174.565 176.094 0.161 0.000 1.104 216 V CA -0.903 61.464 62.300 0.112 0.000 0.954 216 V CB 1.745 33.606 31.823 0.065 0.000 1.022 216 V HN 0.639 nan 8.190 nan 0.000 0.427 217 Y N 2.421 122.783 120.300 0.104 0.000 2.329 217 Y HA 0.846 5.396 4.550 0.000 0.000 0.328 217 Y C 0.056 176.077 175.900 0.202 0.000 0.992 217 Y CA -0.355 57.814 58.100 0.116 0.000 1.151 217 Y CB 1.778 40.299 38.460 0.101 0.000 1.150 217 Y HN 1.162 nan 8.280 nan 0.000 0.450 218 G N 5.190 113.745 108.800 -0.407 0.000 2.461 218 G HA2 0.421 4.381 3.960 -0.000 0.000 0.323 218 G HA3 0.421 4.381 3.960 -0.000 0.000 0.323 218 G C -1.181 173.464 174.900 -0.426 0.000 1.229 218 G CA -0.900 44.038 45.100 -0.271 0.000 0.941 218 G HN 0.705 nan 8.290 nan 0.000 0.477 219 E N 2.413 122.494 120.200 -0.199 0.000 2.418 219 E HA 0.060 4.410 4.350 -0.000 0.000 0.261 219 E C -1.562 174.977 176.600 -0.102 0.000 1.070 219 E CA -1.231 55.100 56.400 -0.116 0.000 0.931 219 E CB 1.504 31.224 29.700 0.034 0.000 0.954 219 E HN 0.320 nan 8.360 nan 0.000 0.439 220 P HA 0.051 nan 4.420 nan 0.000 0.255 220 P C -0.068 177.228 177.300 -0.007 0.000 1.357 220 P CA 0.285 63.370 63.100 -0.024 0.000 0.839 220 P CB 0.118 31.810 31.700 -0.013 0.000 1.356 221 G N 0.780 109.506 108.800 -0.122 0.000 2.743 221 G HA2 0.030 3.990 3.960 -0.000 0.000 0.192 221 G HA3 0.030 3.990 3.960 -0.000 0.000 0.192 221 G C -0.532 174.424 174.900 0.093 0.000 1.077 221 G CA -0.441 44.653 45.100 -0.010 0.000 0.956 221 G HN 0.416 nan 8.290 nan 0.000 0.556 222 I N -2.278 118.272 120.570 -0.033 0.000 2.828 222 I HA 0.704 4.874 4.170 -0.000 0.000 0.302 222 I C -0.035 176.131 176.117 0.081 0.000 1.101 222 I CA -1.432 59.967 61.300 0.165 0.000 1.031 222 I CB 2.232 40.309 38.000 0.127 0.000 1.231 222 I HN 0.064 nan 8.210 nan 0.000 0.427 223 D N 2.591 123.032 120.400 0.068 0.000 3.008 223 D HA 0.239 4.879 4.640 -0.000 0.000 0.242 223 D C -0.254 176.012 176.300 -0.056 0.000 1.222 223 D CA 0.143 54.028 54.000 -0.193 0.000 0.883 223 D CB -0.124 40.268 40.800 -0.680 0.000 1.110 223 D HN 0.763 nan 8.370 nan 0.000 0.455 224 E N -1.213 118.991 120.200 0.008 0.000 2.454 224 E HA 0.317 4.667 4.350 -0.000 0.000 0.279 224 E C -0.901 175.725 176.600 0.043 0.000 1.029 224 E CA -1.181 55.234 56.400 0.024 0.000 0.831 224 E CB 1.824 31.563 29.700 0.065 0.000 1.405 224 E HN -0.142 nan 8.360 nan 0.000 0.463 225 V N 1.636 121.572 119.914 0.036 0.000 2.585 225 V HA 0.008 4.128 4.120 -0.000 0.000 0.296 225 V C 0.418 176.586 176.094 0.123 0.000 1.035 225 V CA 0.226 62.553 62.300 0.044 0.000 1.084 225 V CB 1.209 33.022 31.823 -0.018 0.000 0.953 225 V HN 0.592 nan 8.190 nan 0.000 0.483 226 S N 7.248 122.982 115.700 0.058 0.000 2.516 226 S HA 0.181 4.651 4.470 -0.000 0.000 0.282 226 S C -0.910 173.698 174.600 0.014 0.000 1.286 226 S CA -0.902 57.313 58.200 0.024 0.000 1.066 226 S CB 0.770 63.954 63.200 -0.027 0.000 0.884 226 S HN 0.733 nan 8.310 nan 0.000 0.491 227 P HA 0.122 nan 4.420 nan 0.000 0.245 227 P C 0.985 178.191 177.300 -0.156 0.000 1.203 227 P CA 0.349 63.340 63.100 -0.181 0.000 0.792 227 P CB -0.112 31.215 31.700 -0.621 0.000 0.997 228 I N -5.711 114.783 120.570 -0.126 0.000 4.323 228 I HA 0.511 4.681 4.170 -0.000 0.000 0.328 228 I C 0.778 176.858 176.117 -0.062 0.000 1.310 228 I CA -0.131 61.108 61.300 -0.102 0.000 1.186 228 I CB 0.611 38.545 38.000 -0.110 0.000 1.130 228 I HN -0.149 nan 8.210 nan 0.000 0.411 229 G N 1.127 109.899 108.800 -0.047 0.000 3.046 229 G HA2 0.242 4.202 3.960 -0.000 0.000 0.137 229 G HA3 0.242 4.202 3.960 -0.000 0.000 0.137 229 G C -1.336 173.533 174.900 -0.052 0.000 1.207 229 G CA -0.551 44.526 45.100 -0.037 0.000 1.218 229 G HN 0.081 nan 8.290 nan 0.000 0.625 230 N N 0.981 119.638 118.700 -0.072 0.000 2.529 230 N HA 0.489 5.229 4.740 -0.000 0.000 0.278 230 N C -0.920 174.469 175.510 -0.201 0.000 1.146 230 N CA 0.481 53.410 53.050 -0.202 0.000 0.980 230 N CB 1.455 39.740 38.487 -0.338 0.000 1.124 230 N HN 0.298 nan 8.380 nan 0.000 0.458 231 T N 2.238 116.614 114.554 -0.295 0.000 2.812 231 T HA 0.461 4.810 4.350 -0.000 0.000 0.282 231 T C -0.558 173.994 174.700 -0.247 0.000 0.990 231 T CA -0.424 61.593 62.100 -0.138 0.000 0.960 231 T CB 0.249 69.078 68.868 -0.065 0.000 0.948 231 T HN 0.152 nan 8.240 nan 0.000 0.438 232 F N 4.258 124.259 119.950 0.084 0.000 2.420 232 F HA 0.701 5.228 4.527 -0.000 0.000 0.342 232 F C 0.441 176.299 175.800 0.096 0.000 1.113 232 F CA -1.185 56.878 58.000 0.105 0.000 1.059 232 F CB 1.162 40.265 39.000 0.170 0.000 1.128 232 F HN 0.428 nan 8.300 nan 0.000 0.475 233 M N 1.739 121.460 119.600 0.203 0.000 2.618 233 M HA 0.700 5.180 4.480 -0.000 0.000 0.281 233 M C -1.782 174.601 176.300 0.138 0.000 1.267 233 M CA -0.919 54.473 55.300 0.154 0.000 0.845 233 M CB 2.916 35.581 32.600 0.108 0.000 1.732 233 M HN 0.214 nan 8.290 nan 0.000 0.461 234 K N 2.496 122.968 120.400 0.119 0.000 2.426 234 K HA 0.598 4.918 4.320 -0.000 0.000 0.254 234 K C -1.529 175.138 176.600 0.111 0.000 0.936 234 K CA -0.270 56.078 56.287 0.101 0.000 0.801 234 K CB 2.429 34.973 32.500 0.073 0.000 1.139 234 K HN 0.812 nan 8.250 nan 0.000 0.424 235 I N 3.260 123.908 120.570 0.130 0.000 2.307 235 I HA 0.199 4.369 4.170 -0.000 0.000 0.289 235 I C -0.149 176.039 176.117 0.119 0.000 1.021 235 I CA -1.031 60.360 61.300 0.151 0.000 1.224 235 I CB 1.328 39.456 38.000 0.212 0.000 1.376 235 I HN 0.052 nan 8.210 nan 0.000 0.470 236 V N 5.881 125.856 119.914 0.101 0.000 2.472 236 V HA 0.643 4.763 4.120 -0.000 0.000 0.290 236 V C 0.161 176.336 176.094 0.135 0.000 1.037 236 V CA -0.162 62.215 62.300 0.129 0.000 0.908 236 V CB 1.577 33.465 31.823 0.108 0.000 0.985 236 V HN 0.937 nan 8.190 nan 0.000 0.454 237 S N 3.450 119.263 115.700 0.187 0.000 2.636 237 S HA 0.445 4.915 4.470 -0.000 0.000 0.268 237 S C 0.322 175.014 174.600 0.153 0.000 1.159 237 S CA -1.008 57.272 58.200 0.133 0.000 0.815 237 S CB 1.584 64.842 63.200 0.097 0.000 1.130 237 S HN 0.388 nan 8.310 nan 0.000 0.471 238 K N 1.046 121.483 120.400 0.062 0.000 2.173 238 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 238 K C 2.015 178.691 176.600 0.128 0.000 1.046 238 K CA 1.743 58.044 56.287 0.024 0.000 0.929 238 K CB -0.487 32.014 32.500 0.001 0.000 0.720 238 K HN 0.698 nan 8.250 nan 0.000 0.453 239 R N 0.980 121.569 120.500 0.148 0.000 2.297 239 R HA 0.041 4.381 4.340 -0.000 0.000 0.197 239 R C 0.652 177.068 176.300 0.194 0.000 0.943 239 R CA 1.284 57.475 56.100 0.151 0.000 1.038 239 R CB -0.101 30.252 30.300 0.090 0.000 0.957 239 R HN 0.178 nan 8.270 nan 0.000 0.484 240 G N 0.215 109.196 108.800 0.301 0.000 2.320 240 G HA2 0.122 4.082 3.960 -0.000 0.000 0.274 240 G HA3 0.122 4.082 3.960 -0.000 0.000 0.274 240 G C -1.559 173.387 174.900 0.077 0.000 1.324 240 G CA -0.533 44.635 45.100 0.113 0.000 0.957 240 G HN 0.069 nan 8.290 nan 0.000 0.481 241 I N 0.956 121.496 120.570 -0.050 0.000 2.436 241 I HA 0.496 4.666 4.170 -0.000 0.000 0.289 241 I C -0.273 175.856 176.117 0.019 0.000 1.010 241 I CA -0.533 60.766 61.300 -0.002 0.000 1.098 241 I CB 2.089 40.052 38.000 -0.061 0.000 1.266 241 I HN 0.612 nan 8.210 nan 0.000 0.434 242 E N 6.252 126.489 120.200 0.062 0.000 2.158 242 E HA 0.321 4.671 4.350 -0.000 0.000 0.271 242 E C -0.905 175.745 176.600 0.084 0.000 0.911 242 E CA -0.578 55.866 56.400 0.072 0.000 0.767 242 E CB 1.421 31.181 29.700 0.100 0.000 1.120 242 E HN 0.525 nan 8.360 nan 0.000 0.405 243 E N 2.051 122.294 120.200 0.071 0.000 2.331 243 E HA 0.354 4.704 4.350 -0.000 0.000 0.272 243 E C -1.058 175.593 176.600 0.085 0.000 1.036 243 E CA -0.490 55.959 56.400 0.081 0.000 0.864 243 E CB 1.774 31.516 29.700 0.069 0.000 1.035 243 E HN 0.196 nan 8.360 nan 0.000 0.408 244 V N 3.239 123.208 119.914 0.092 0.000 2.817 244 V HA 0.248 4.368 4.120 -0.000 0.000 0.303 244 V C -0.754 175.348 176.094 0.013 0.000 1.151 244 V CA -0.888 61.452 62.300 0.067 0.000 0.929 244 V CB 2.064 33.957 31.823 0.117 0.000 1.030 244 V HN 0.541 nan 8.190 nan 0.000 0.427 245 K N 3.917 124.285 120.400 -0.053 0.000 2.358 245 K HA 0.782 5.102 4.320 -0.000 0.000 0.260 245 K C -1.791 174.682 176.600 -0.211 0.000 0.956 245 K CA -0.575 55.594 56.287 -0.196 0.000 0.834 245 K CB 1.745 34.127 32.500 -0.198 0.000 1.102 245 K HN 0.515 nan 8.250 nan 0.000 0.431 246 L N 3.200 124.255 121.223 -0.280 0.000 2.341 246 L HA 0.516 4.856 4.340 -0.000 0.000 0.267 246 L C -1.162 175.562 176.870 -0.243 0.000 1.009 246 L CA -0.491 54.188 54.840 -0.268 0.000 0.819 246 L CB 2.060 43.899 42.059 -0.367 0.000 1.323 246 L HN 0.740 nan 8.230 nan 0.000 0.425 247 N N 0.881 119.462 118.700 -0.197 0.000 2.314 247 N HA 0.281 5.021 4.740 -0.000 0.000 0.304 247 N C 0.557 176.047 175.510 -0.032 0.000 1.073 247 N CA -0.408 52.571 53.050 -0.117 0.000 0.822 247 N CB 2.003 40.428 38.487 -0.103 0.000 1.280 247 N HN 0.473 nan 8.380 nan 0.000 0.489 248 V N 2.613 122.561 119.914 0.056 0.000 2.439 248 V HA -0.239 3.881 4.120 -0.000 0.000 0.253 248 V C 1.434 177.618 176.094 0.150 0.000 1.074 248 V CA 2.508 64.924 62.300 0.194 0.000 1.076 248 V CB -0.745 31.116 31.823 0.063 0.000 0.664 248 V HN 0.894 nan 8.190 nan 0.000 0.461 249 T N -0.203 114.362 114.554 0.019 0.000 2.833 249 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 249 T C 1.422 176.086 174.700 -0.060 0.000 1.054 249 T CA 1.458 63.545 62.100 -0.022 0.000 1.135 249 T CB -0.438 68.407 68.868 -0.038 0.000 0.869 249 T HN 0.613 nan 8.240 nan 0.000 0.466 250 D N 0.606 120.928 120.400 -0.130 0.000 2.351 250 D HA -0.034 4.606 4.640 -0.000 0.000 0.216 250 D C 1.090 177.207 176.300 -0.305 0.000 0.968 250 D CA 0.701 54.561 54.000 -0.233 0.000 0.899 250 D CB -0.230 40.370 40.800 -0.333 0.000 0.907 250 D HN 0.436 nan 8.370 nan 0.000 0.514 251 F N -0.210 119.660 119.950 -0.134 0.000 2.776 251 F HA 0.234 4.761 4.527 0.000 0.000 0.300 251 F C 1.945 177.536 175.800 -0.348 0.000 1.116 251 F CA 0.373 58.244 58.000 -0.214 0.000 1.375 251 F CB 0.381 39.189 39.000 -0.321 0.000 1.109 251 F HN 0.013 nan 8.300 nan 0.000 0.585 252 G N 0.927 109.670 108.800 -0.095 0.000 2.131 252 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.223 252 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.223 252 G C 0.104 174.926 174.900 -0.129 0.000 0.990 252 G CA 0.157 45.196 45.100 -0.101 0.000 0.671 252 G HN 0.292 nan 8.290 nan 0.000 0.521 253 I N -0.564 119.923 120.570 -0.137 0.000 3.445 253 I HA 0.680 4.850 4.170 -0.000 0.000 0.303 253 I C 0.400 176.493 176.117 -0.040 0.000 1.129 253 I CA -1.263 59.980 61.300 -0.095 0.000 0.989 253 I CB 1.886 39.805 38.000 -0.134 0.000 1.314 253 I HN 0.025 nan 8.210 nan 0.000 0.488 254 S N 1.028 116.719 115.700 -0.015 0.000 2.651 254 S HA 0.456 4.926 4.470 -0.000 0.000 0.291 254 S C -2.471 172.115 174.600 -0.023 0.000 1.141 254 S CA -1.019 57.173 58.200 -0.012 0.000 1.027 254 S CB 1.210 64.411 63.200 0.002 0.000 1.043 254 S HN 0.308 nan 8.310 nan 0.000 0.530 255 P HA 0.099 nan 4.420 nan 0.000 0.264 255 P C -0.868 176.371 177.300 -0.101 0.000 1.183 255 P CA 0.300 63.362 63.100 -0.065 0.000 0.763 255 P CB 0.091 31.753 31.700 -0.064 0.000 0.807 256 I N 6.023 126.510 120.570 -0.139 0.000 2.371 256 I HA 0.182 4.352 4.170 -0.000 0.000 0.290 256 I C -1.669 174.278 176.117 -0.283 0.000 1.028 256 I CA -2.320 58.843 61.300 -0.229 0.000 1.345 256 I CB 0.730 38.608 38.000 -0.204 0.000 1.407 256 I HN 0.196 nan 8.210 nan 0.000 0.501 257 P HA 0.036 nan 4.420 nan 0.000 0.266 257 P C 0.824 177.976 177.300 -0.246 0.000 1.215 257 P CA 0.176 63.117 63.100 -0.265 0.000 0.763 257 P CB 1.274 32.812 31.700 -0.271 0.000 0.806 258 I N 2.840 123.292 120.570 -0.197 0.000 2.335 258 I HA -0.298 3.872 4.170 -0.000 0.000 0.251 258 I C 1.559 177.591 176.117 -0.141 0.000 1.129 258 I CA 1.555 62.741 61.300 -0.190 0.000 1.402 258 I CB 0.074 37.983 38.000 -0.152 0.000 1.069 258 I HN 0.282 nan 8.210 nan 0.000 0.424 259 E N 0.479 120.612 120.200 -0.112 0.000 2.209 259 E HA -0.287 4.063 4.350 -0.000 0.000 0.196 259 E C 1.899 178.460 176.600 -0.065 0.000 0.993 259 E CA 0.917 57.272 56.400 -0.075 0.000 0.819 259 E CB -0.224 29.440 29.700 -0.060 0.000 0.745 259 E HN 0.189 nan 8.360 nan 0.000 0.477 260 K N 0.571 120.919 120.400 -0.088 0.000 2.432 260 K HA 0.038 4.358 4.320 -0.000 0.000 0.196 260 K C 1.162 177.746 176.600 -0.027 0.000 1.038 260 K CA 0.743 57.005 56.287 -0.042 0.000 0.986 260 K CB 0.079 32.556 32.500 -0.039 0.000 0.782 260 K HN 0.200 nan 8.250 nan 0.000 0.485 261 L N -0.179 120.999 121.223 -0.076 0.000 2.556 261 L HA 0.315 4.655 4.340 -0.000 0.000 0.226 261 L C 0.473 177.338 176.870 -0.009 0.000 1.089 261 L CA -0.316 54.494 54.840 -0.050 0.000 0.864 261 L CB 0.112 42.044 42.059 -0.212 0.000 1.067 261 L HN -0.057 nan 8.230 nan 0.000 0.477 262 I N 0.890 121.443 120.570 -0.028 0.000 2.556 262 I HA 0.074 4.244 4.170 -0.000 0.000 0.284 262 I C -0.277 175.842 176.117 0.003 0.000 1.114 262 I CA 0.124 61.418 61.300 -0.009 0.000 1.418 262 I CB 1.023 39.011 38.000 -0.021 0.000 1.394 262 I HN -0.207 nan 8.210 nan 0.000 0.552 263 V N 6.112 126.033 119.914 0.012 0.000 2.960 263 V HA 0.314 4.434 4.120 -0.000 0.000 0.315 263 V C 0.487 176.585 176.094 0.006 0.000 1.087 263 V CA -0.692 61.612 62.300 0.008 0.000 0.982 263 V CB 1.940 33.770 31.823 0.011 0.000 1.039 263 V HN 0.863 nan 8.190 nan 0.000 0.437 264 N N 1.002 119.704 118.700 0.002 0.000 2.591 264 N HA 0.036 4.776 4.740 -0.000 0.000 0.200 264 N C 0.643 176.155 175.510 0.003 0.000 1.040 264 N CA 0.638 53.689 53.050 0.002 0.000 0.911 264 N CB 0.206 38.693 38.487 -0.001 0.000 1.259 264 N HN 0.676 nan 8.380 nan 0.000 0.438 265 S N -0.877 114.822 115.700 -0.002 0.000 2.704 265 S HA 0.770 5.240 4.470 -0.000 0.000 0.305 265 S C 1.017 175.612 174.600 -0.008 0.000 1.107 265 S CA -0.322 57.876 58.200 -0.003 0.000 0.993 265 S CB 1.844 65.040 63.200 -0.005 0.000 1.110 265 S HN 0.409 nan 8.310 nan 0.000 0.534 266 A N 0.384 123.198 122.820 -0.010 0.000 1.902 266 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 266 A C 2.020 179.584 177.584 -0.034 0.000 1.181 266 A CA 1.675 53.699 52.037 -0.022 0.000 0.623 266 A CB -1.121 17.866 19.000 -0.023 0.000 0.818 266 A HN 0.991 nan 8.150 nan 0.000 0.443 267 E N -0.363 119.820 120.200 -0.028 0.000 2.110 267 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 267 E C 1.615 178.193 176.600 -0.036 0.000 0.988 267 E CA 1.366 57.746 56.400 -0.033 0.000 0.804 267 E CB -0.152 29.534 29.700 -0.024 0.000 0.745 267 E HN 0.597 nan 8.360 nan 0.000 0.458 268 D N -0.457 119.926 120.400 -0.028 0.000 2.144 268 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 268 D C 1.971 178.249 176.300 -0.036 0.000 0.978 268 D CA 1.315 55.299 54.000 -0.027 0.000 0.833 268 D CB -0.189 40.602 40.800 -0.016 0.000 0.961 268 D HN 0.071 nan 8.370 nan 0.000 0.470 269 S N -1.067 114.611 115.700 -0.037 0.000 2.368 269 S HA -0.065 4.405 4.470 -0.000 0.000 0.224 269 S C 2.073 176.621 174.600 -0.085 0.000 1.029 269 S CA 1.299 59.471 58.200 -0.046 0.000 0.988 269 S CB -0.485 62.693 63.200 -0.036 0.000 0.838 269 S HN 0.365 nan 8.310 nan 0.000 0.462 270 A N 1.167 123.934 122.820 -0.089 0.000 1.972 270 A HA 0.050 4.370 4.320 -0.000 0.000 0.219 270 A C 2.095 179.601 177.584 -0.129 0.000 1.169 270 A CA 1.237 53.201 52.037 -0.121 0.000 0.635 270 A CB -0.642 18.302 19.000 -0.094 0.000 0.810 270 A HN 0.622 nan 8.150 nan 0.000 0.446 271 I N -0.686 119.830 120.570 -0.090 0.000 2.202 271 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 271 I C 2.445 178.507 176.117 -0.092 0.000 1.091 271 I CA 1.417 62.670 61.300 -0.079 0.000 1.368 271 I CB -0.227 37.744 38.000 -0.049 0.000 1.058 271 I HN 0.297 nan 8.210 nan 0.000 0.410 272 K N 0.657 121.006 120.400 -0.084 0.000 2.097 272 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 272 K C 2.067 178.582 176.600 -0.142 0.000 1.050 272 K CA 1.283 57.524 56.287 -0.076 0.000 0.938 272 K CB -0.098 32.379 32.500 -0.038 0.000 0.718 272 K HN 0.302 nan 8.250 nan 0.000 0.442 273 I N 0.835 121.268 120.570 -0.227 0.000 2.226 273 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 273 I C 1.980 177.696 176.117 -0.669 0.000 1.100 273 I CA 1.112 62.144 61.300 -0.447 0.000 1.374 273 I CB -0.088 37.617 38.000 -0.492 0.000 1.057 273 I HN -0.072 nan 8.210 nan 0.000 0.413 274 V N 0.108 119.766 119.914 -0.427 0.000 2.951 274 V HA -0.078 4.042 4.120 -0.000 0.000 0.255 274 V C 2.310 178.348 176.094 -0.093 0.000 1.088 274 V CA 1.054 63.179 62.300 -0.292 0.000 1.109 274 V CB -0.810 30.923 31.823 -0.150 0.000 0.724 274 V HN 0.336 nan 8.190 nan 0.000 0.471 275 R N 0.933 121.380 120.500 -0.089 0.000 2.092 275 R HA -0.010 4.330 4.340 -0.000 0.000 0.231 275 R C 2.487 178.787 176.300 -0.000 0.000 1.119 275 R CA 1.347 57.429 56.100 -0.030 0.000 0.970 275 R CB -0.502 29.779 30.300 -0.032 0.000 0.864 275 R HN 0.522 nan 8.270 nan 0.000 0.440 276 A N 0.927 123.732 122.820 -0.024 0.000 1.902 276 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 276 A C 1.992 179.696 177.584 0.201 0.000 1.181 276 A CA 1.071 53.138 52.037 0.051 0.000 0.623 276 A CB -0.725 18.287 19.000 0.019 0.000 0.818 276 A HN 0.260 nan 8.150 nan 0.000 0.443 277 F N -0.330 119.593 119.950 -0.046 0.000 2.171 277 F HA -0.113 4.414 4.527 0.000 0.000 0.300 277 F C 2.022 177.794 175.800 -0.047 0.000 1.090 277 F CA 0.519 58.486 58.000 -0.055 0.000 1.293 277 F CB -0.154 38.809 39.000 -0.061 0.000 1.013 277 F HN 0.134 nan 8.300 nan 0.000 0.486 278 L N -0.522 120.796 121.223 0.158 0.000 2.291 278 L HA 0.031 4.371 4.340 -0.000 0.000 0.214 278 L C 1.761 178.655 176.870 0.040 0.000 1.120 278 L CA 0.990 55.873 54.840 0.072 0.000 0.799 278 L CB -0.620 41.465 42.059 0.043 0.000 0.925 278 L HN 0.397 nan 8.230 nan 0.000 0.446 279 G N -0.218 108.607 108.800 0.043 0.000 2.159 279 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.227 279 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.227 279 G C 0.729 175.630 174.900 0.002 0.000 0.986 279 G CA 0.016 45.125 45.100 0.016 0.000 0.651 279 G HN 0.344 nan 8.290 nan 0.000 0.523 280 K N -0.065 120.338 120.400 0.005 0.000 2.372 280 K HA 0.197 4.517 4.320 -0.000 0.000 0.200 280 K C -0.166 176.424 176.600 -0.016 0.000 1.022 280 K CA 0.127 56.410 56.287 -0.008 0.000 1.125 280 K CB 0.539 33.036 32.500 -0.005 0.000 0.855 280 K HN 0.188 nan 8.250 nan 0.000 0.524 281 D N 1.327 121.718 120.400 -0.014 0.000 2.586 281 D HA -0.018 4.622 4.640 -0.000 0.000 0.254 281 D C 0.793 177.079 176.300 -0.023 0.000 1.248 281 D CA -0.002 53.986 54.000 -0.019 0.000 0.843 281 D CB 0.492 41.291 40.800 -0.000 0.000 1.332 281 D HN 0.218 nan 8.370 nan 0.000 0.523 282 E N 1.043 121.187 120.200 -0.093 0.000 2.097 282 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 282 E C 0.697 177.258 176.600 -0.065 0.000 1.000 282 E CA 1.091 57.421 56.400 -0.115 0.000 0.804 282 E CB -0.234 29.330 29.700 -0.226 0.000 0.740 282 E HN 0.420 nan 8.360 nan 0.000 0.454 283 H N 0.473 119.565 119.070 0.036 0.000 2.389 283 H HA -0.015 4.541 4.556 -0.000 0.000 0.299 283 H C 2.400 177.772 175.328 0.073 0.000 1.081 283 H CA 1.466 57.536 56.048 0.035 0.000 1.345 283 H CB -0.183 29.580 29.762 0.000 0.000 1.393 283 H HN 0.111 nan 8.280 nan 0.000 0.520 284 V N 1.039 121.065 119.914 0.186 0.000 2.379 284 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 284 V C 2.780 178.973 176.094 0.164 0.000 1.044 284 V CA 1.316 63.724 62.300 0.181 0.000 1.036 284 V CB -0.991 30.889 31.823 0.096 0.000 0.664 284 V HN 0.444 nan 8.190 nan 0.000 0.453 285 A N -0.030 122.858 122.820 0.114 0.000 1.883 285 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 285 A C 2.156 179.807 177.584 0.112 0.000 1.186 285 A CA 2.090 54.185 52.037 0.098 0.000 0.624 285 A CB -0.517 18.522 19.000 0.065 0.000 0.822 285 A HN 0.627 nan 8.150 nan 0.000 0.444 286 E N -1.459 118.840 120.200 0.164 0.000 2.085 286 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 286 E C 1.815 178.564 176.600 0.250 0.000 0.994 286 E CA 1.309 57.854 56.400 0.241 0.000 0.801 286 E CB -0.297 29.545 29.700 0.236 0.000 0.743 286 E HN 0.637 nan 8.360 nan 0.000 0.453 287 F N 1.435 121.407 119.950 0.035 0.000 2.134 287 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 287 F C 1.913 177.694 175.800 -0.032 0.000 1.097 287 F CA 1.039 59.027 58.000 -0.019 0.000 1.264 287 F CB -0.309 38.685 39.000 -0.010 0.000 1.001 287 F HN -0.069 nan 8.300 nan 0.000 0.479 288 I N 0.089 120.648 120.570 -0.019 0.000 2.179 288 I HA -0.330 3.840 4.170 -0.000 0.000 0.242 288 I C 2.391 178.448 176.117 -0.099 0.000 1.088 288 I CA 1.441 62.668 61.300 -0.121 0.000 1.357 288 I CB -0.477 37.524 38.000 0.001 0.000 1.051 288 I HN 0.035 nan 8.210 nan 0.000 0.409 289 K N 0.870 121.237 120.400 -0.055 0.000 2.097 289 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 289 K C 2.093 178.655 176.600 -0.063 0.000 1.050 289 K CA 1.620 57.834 56.287 -0.122 0.000 0.938 289 K CB -0.264 32.035 32.500 -0.335 0.000 0.718 289 K HN 0.485 nan 8.250 nan 0.000 0.442 290 I N -1.241 119.274 120.570 -0.092 0.000 2.493 290 I HA -0.185 3.985 4.170 -0.000 0.000 0.254 290 I C 1.622 177.502 176.117 -0.394 0.000 1.160 290 I CA 1.330 62.285 61.300 -0.574 0.000 1.445 290 I CB -0.274 37.103 38.000 -1.039 0.000 1.086 290 I HN 0.062 nan 8.210 nan 0.000 0.433 291 N N 1.282 119.847 118.700 -0.224 0.000 2.207 291 N HA -0.091 4.649 4.740 -0.000 0.000 0.182 291 N C 1.809 177.299 175.510 -0.033 0.000 1.020 291 N CA 1.937 54.900 53.050 -0.145 0.000 0.858 291 N CB -0.165 38.180 38.487 -0.236 0.000 0.991 291 N HN 0.425 nan 8.380 nan 0.000 0.427 292 T N 1.482 116.018 114.554 -0.031 0.000 2.746 292 T HA -0.050 4.300 4.350 -0.000 0.000 0.267 292 T C 2.071 176.851 174.700 0.133 0.000 1.039 292 T CA 1.141 63.260 62.100 0.032 0.000 1.142 292 T CB -0.252 68.606 68.868 -0.016 0.000 0.866 292 T HN 0.288 nan 8.240 nan 0.000 0.444 293 A N 1.221 124.144 122.820 0.172 0.000 1.892 293 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 293 A C 2.581 180.464 177.584 0.499 0.000 1.188 293 A CA 1.883 54.143 52.037 0.373 0.000 0.631 293 A CB -1.177 18.159 19.000 0.560 0.000 0.822 293 A HN 0.374 nan 8.150 nan 0.000 0.447 294 V N -0.288 119.882 119.914 0.427 0.000 2.343 294 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 294 V C 3.038 179.391 176.094 0.431 0.000 1.051 294 V CA 1.938 64.528 62.300 0.482 0.000 1.036 294 V CB -1.383 30.569 31.823 0.214 0.000 0.654 294 V HN 0.642 nan 8.190 nan 0.000 0.451 295 A N -0.143 122.841 122.820 0.273 0.000 1.902 295 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 295 A C 2.127 179.846 177.584 0.225 0.000 1.181 295 A CA 1.678 53.846 52.037 0.217 0.000 0.623 295 A CB -0.563 18.524 19.000 0.145 0.000 0.818 295 A HN 0.393 nan 8.150 nan 0.000 0.443 296 L N -1.887 119.487 121.223 0.252 0.000 2.083 296 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 296 L C 2.211 179.222 176.870 0.235 0.000 1.083 296 L CA 1.536 56.518 54.840 0.237 0.000 0.752 296 L CB -1.390 40.851 42.059 0.304 0.000 0.899 296 L HN 0.521 nan 8.230 nan 0.000 0.433 297 F N 0.182 120.239 119.950 0.179 0.000 2.259 297 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 297 F C 2.300 178.169 175.800 0.116 0.000 1.088 297 F CA 0.979 59.046 58.000 0.112 0.000 1.358 297 F CB -0.221 38.856 39.000 0.129 0.000 1.040 297 F HN 0.060 nan 8.300 nan 0.000 0.505 298 A N 0.079 123.035 122.820 0.226 0.000 1.972 298 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 298 A C 2.094 179.730 177.584 0.086 0.000 1.169 298 A CA 1.409 53.544 52.037 0.162 0.000 0.635 298 A CB -1.010 18.132 19.000 0.237 0.000 0.810 298 A HN 0.442 nan 8.150 nan 0.000 0.446 299 L N -0.728 120.493 121.223 -0.004 0.000 2.591 299 L HA 0.019 4.359 4.340 -0.000 0.000 0.228 299 L C -0.204 176.563 176.870 -0.171 0.000 1.133 299 L CA 0.132 54.867 54.840 -0.175 0.000 0.880 299 L CB -0.346 41.613 42.059 -0.167 0.000 1.033 299 L HN 0.336 nan 8.230 nan 0.000 0.450 300 D N 0.198 120.486 120.400 -0.187 0.000 2.837 300 D HA -0.185 4.455 4.640 -0.000 0.000 0.230 300 D C 1.089 177.296 176.300 -0.154 0.000 1.152 300 D CA 0.437 54.296 54.000 -0.234 0.000 0.736 300 D CB -0.444 40.255 40.800 -0.168 0.000 1.084 300 D HN 0.288 nan 8.370 nan 0.000 0.429 301 R N -0.413 120.025 120.500 -0.102 0.000 2.300 301 R HA 0.135 4.475 4.340 -0.000 0.000 0.199 301 R C 0.940 177.176 176.300 -0.108 0.000 0.920 301 R CA 0.464 56.510 56.100 -0.091 0.000 1.046 301 R CB 0.663 30.944 30.300 -0.031 0.000 0.984 301 R HN 0.353 nan 8.270 nan 0.000 0.493 302 V N -5.162 114.734 119.914 -0.031 0.000 3.049 302 V HA 0.701 4.821 4.120 -0.000 0.000 0.309 302 V C 0.824 176.976 176.094 0.096 0.000 1.148 302 V CA -0.732 61.584 62.300 0.026 0.000 0.990 302 V CB 1.710 33.608 31.823 0.124 0.000 1.039 302 V HN -0.014 nan 8.190 nan 0.000 0.430 303 G N 1.493 110.341 108.800 0.080 0.000 2.623 303 G HA2 0.367 4.327 3.960 -0.000 0.000 0.214 303 G HA3 0.367 4.327 3.960 -0.000 0.000 0.214 303 G C 0.085 175.084 174.900 0.165 0.000 1.138 303 G CA 1.008 46.176 45.100 0.113 0.000 0.794 303 G HN 1.174 nan 8.290 nan 0.000 0.535 304 D N -2.957 117.470 120.400 0.045 0.000 2.665 304 D HA 0.320 4.960 4.640 -0.000 0.000 0.287 304 D C 0.363 176.499 176.300 -0.274 0.000 1.266 304 D CA -0.958 52.867 54.000 -0.291 0.000 0.830 304 D CB -0.013 40.673 40.800 -0.190 0.000 1.356 304 D HN -0.105 nan 8.370 nan 0.000 0.437 305 F N -0.355 119.461 119.950 -0.225 0.000 2.234 305 F HA 0.025 4.552 4.527 0.000 0.000 0.299 305 F C 2.551 178.397 175.800 0.076 0.000 1.087 305 F CA 0.259 58.188 58.000 -0.119 0.000 1.340 305 F CB -0.030 38.701 39.000 -0.449 0.000 1.031 305 F HN 0.093 nan 8.300 nan 0.000 0.500 306 R N 0.565 121.157 120.500 0.153 0.000 2.073 306 R HA -0.192 4.148 4.340 -0.000 0.000 0.234 306 R C 2.149 178.606 176.300 0.262 0.000 1.134 306 R CA 1.627 57.845 56.100 0.197 0.000 0.952 306 R CB -0.633 29.716 30.300 0.081 0.000 0.850 306 R HN 0.383 nan 8.270 nan 0.000 0.433 307 E N -0.460 119.849 120.200 0.181 0.000 2.110 307 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 307 E C 1.917 178.668 176.600 0.252 0.000 0.988 307 E CA 1.221 57.727 56.400 0.177 0.000 0.804 307 E CB -0.190 29.572 29.700 0.103 0.000 0.745 307 E HN 0.418 nan 8.360 nan 0.000 0.458 308 G N 0.001 108.982 108.800 0.302 0.000 2.418 308 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 308 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 308 G C 1.367 176.476 174.900 0.347 0.000 1.158 308 G CA 0.954 46.275 45.100 0.368 0.000 0.771 308 G HN 0.386 nan 8.290 nan 0.000 0.545 309 Y N 1.438 121.920 120.300 0.304 0.000 2.145 309 Y HA -0.076 4.474 4.550 -0.000 0.000 0.286 309 Y C 2.798 178.775 175.900 0.128 0.000 1.145 309 Y CA 2.177 60.413 58.100 0.227 0.000 1.148 309 Y CB -0.092 38.555 38.460 0.312 0.000 0.981 309 Y HN 0.365 nan 8.280 nan 0.000 0.507 310 E N -1.290 119.016 120.200 0.176 0.000 2.077 310 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 310 E C 1.899 178.475 176.600 -0.039 0.000 0.989 310 E CA 1.378 57.806 56.400 0.045 0.000 0.800 310 E CB -0.513 29.279 29.700 0.152 0.000 0.746 310 E HN 0.554 nan 8.360 nan 0.000 0.452 311 Y N 1.329 121.624 120.300 -0.010 0.000 2.224 311 Y HA -0.160 4.390 4.550 0.000 0.000 0.289 311 Y C 2.184 178.057 175.900 -0.045 0.000 1.146 311 Y CA 1.056 59.193 58.100 0.063 0.000 1.182 311 Y CB -0.527 37.996 38.460 0.105 0.000 0.983 311 Y HN -0.013 nan 8.280 nan 0.000 0.524 312 A N -0.376 122.358 122.820 -0.143 0.000 2.024 312 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 312 A C 2.126 179.503 177.584 -0.345 0.000 1.164 312 A CA 1.819 53.693 52.037 -0.273 0.000 0.643 312 A CB -0.836 18.029 19.000 -0.225 0.000 0.806 312 A HN 0.550 nan 8.150 nan 0.000 0.451 313 D N -0.942 119.209 120.400 -0.415 0.000 2.144 313 D HA -0.163 4.477 4.640 -0.000 0.000 0.199 313 D C 1.577 177.674 176.300 -0.337 0.000 0.984 313 D CA 1.133 54.892 54.000 -0.401 0.000 0.834 313 D CB -0.228 40.305 40.800 -0.446 0.000 0.955 313 D HN 0.600 nan 8.370 nan 0.000 0.465 314 H N 0.211 119.165 119.070 -0.194 0.000 2.423 314 H HA -0.021 4.535 4.556 -0.000 0.000 0.297 314 H C 2.409 177.585 175.328 -0.254 0.000 1.075 314 H CA 0.515 56.451 56.048 -0.187 0.000 1.342 314 H CB -0.133 29.538 29.762 -0.151 0.000 1.395 314 H HN 0.251 nan 8.280 nan 0.000 0.530 315 L N 0.036 121.109 121.223 -0.250 0.000 2.044 315 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 315 L C 2.643 179.340 176.870 -0.287 0.000 1.075 315 L CA 0.741 55.410 54.840 -0.286 0.000 0.747 315 L CB -0.333 41.519 42.059 -0.345 0.000 0.903 315 L HN 0.138 nan 8.230 nan 0.000 0.435 316 I N 0.245 120.641 120.570 -0.291 0.000 2.335 316 I HA -0.289 3.881 4.170 -0.000 0.000 0.251 316 I C 2.257 178.179 176.117 -0.325 0.000 1.129 316 I CA 1.358 62.451 61.300 -0.346 0.000 1.402 316 I CB 0.018 37.886 38.000 -0.220 0.000 1.069 316 I HN 0.341 nan 8.210 nan 0.000 0.424 317 E N 0.404 120.479 120.200 -0.209 0.000 2.268 317 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 317 E C 1.366 177.869 176.600 -0.161 0.000 0.995 317 E CA 0.828 57.140 56.400 -0.146 0.000 0.836 317 E CB 0.075 29.727 29.700 -0.079 0.000 0.763 317 E HN 0.561 nan 8.360 nan 0.000 0.491 318 K N -0.296 119.980 120.400 -0.205 0.000 2.374 318 K HA 0.206 4.526 4.320 -0.000 0.000 0.202 318 K C 1.664 178.110 176.600 -0.257 0.000 1.040 318 K CA -0.079 56.098 56.287 -0.183 0.000 1.085 318 K CB 0.847 33.263 32.500 -0.140 0.000 0.873 318 K HN -0.137 nan 8.250 nan 0.000 0.539 319 S N 1.487 116.922 115.700 -0.442 0.000 2.402 319 S HA -0.095 4.375 4.470 -0.000 0.000 0.229 319 S C 1.686 176.008 174.600 -0.464 0.000 1.021 319 S CA 0.760 58.575 58.200 -0.643 0.000 0.974 319 S CB -0.065 62.328 63.200 -1.344 0.000 0.800 319 S HN 0.221 nan 8.310 nan 0.000 0.484 320 L N 2.295 123.338 121.223 -0.300 0.000 2.093 320 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 320 L C 1.471 178.328 176.870 -0.022 0.000 1.085 320 L CA 1.841 56.684 54.840 0.006 0.000 0.755 320 L CB -0.684 41.413 42.059 0.064 0.000 0.904 320 L HN 0.092 nan 8.230 nan 0.000 0.435 321 D N -0.534 119.826 120.400 -0.066 0.000 2.149 321 D HA -0.176 4.464 4.640 -0.000 0.000 0.201 321 D C 2.032 178.302 176.300 -0.051 0.000 0.972 321 D CA 0.907 54.879 54.000 -0.046 0.000 0.835 321 D CB 0.120 40.889 40.800 -0.051 0.000 0.966 321 D HN 0.204 nan 8.370 nan 0.000 0.476 322 K N 1.258 121.605 120.400 -0.089 0.000 2.026 322 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 322 K C 2.016 178.569 176.600 -0.078 0.000 1.048 322 K CA 0.549 56.782 56.287 -0.090 0.000 0.929 322 K CB -0.728 31.688 32.500 -0.139 0.000 0.713 322 K HN 0.043 nan 8.250 nan 0.000 0.439 323 L N 1.567 122.748 121.223 -0.070 0.000 2.042 323 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 323 L C 1.973 178.838 176.870 -0.007 0.000 1.076 323 L CA 1.953 56.769 54.840 -0.040 0.000 0.749 323 L CB -1.122 40.975 42.059 0.062 0.000 0.893 323 L HN 0.393 nan 8.230 nan 0.000 0.432 324 N N 0.425 119.126 118.700 0.002 0.000 2.043 324 N HA -0.260 4.480 4.740 -0.000 0.000 0.193 324 N C 1.664 177.184 175.510 0.016 0.000 1.037 324 N CA 2.023 55.079 53.050 0.011 0.000 0.851 324 N CB -0.096 38.394 38.487 0.005 0.000 1.027 324 N HN 0.754 nan 8.380 nan 0.000 0.422 325 E N -0.169 120.037 120.200 0.008 0.000 2.274 325 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 325 E C 2.126 178.754 176.600 0.047 0.000 0.996 325 E CA 0.539 56.952 56.400 0.021 0.000 0.840 325 E CB -0.166 29.541 29.700 0.013 0.000 0.772 325 E HN 0.456 nan 8.360 nan 0.000 0.491 326 I N 1.050 121.651 120.570 0.053 0.000 2.277 326 I HA -0.165 4.005 4.170 -0.000 0.000 0.243 326 I C 2.409 178.636 176.117 0.184 0.000 1.094 326 I CA 0.922 62.299 61.300 0.129 0.000 1.393 326 I CB -0.076 37.955 38.000 0.052 0.000 1.078 326 I HN 0.079 nan 8.210 nan 0.000 0.417 327 I N 0.592 121.248 120.570 0.142 0.000 2.500 327 I HA -0.199 3.971 4.170 -0.000 0.000 0.252 327 I C 2.606 178.749 176.117 0.044 0.000 1.142 327 I CA 1.182 62.557 61.300 0.126 0.000 1.451 327 I CB -0.228 37.835 38.000 0.105 0.000 1.093 327 I HN 0.268 nan 8.210 nan 0.000 0.430 328 S N 0.412 116.134 115.700 0.037 0.000 2.447 328 S HA -0.145 4.325 4.470 -0.000 0.000 0.233 328 S C 1.838 176.445 174.600 0.011 0.000 1.006 328 S CA 0.715 58.925 58.200 0.017 0.000 0.957 328 S CB -0.270 62.940 63.200 0.016 0.000 0.773 328 S HN 0.493 nan 8.310 nan 0.000 0.507 329 M N 0.957 120.571 119.600 0.023 0.000 2.371 329 M HA 0.354 4.834 4.480 -0.000 0.000 0.246 329 M C -0.216 176.075 176.300 -0.015 0.000 1.103 329 M CA 0.009 55.319 55.300 0.016 0.000 1.010 329 M CB 0.238 32.864 32.600 0.043 0.000 1.457 329 M HN 0.330 nan 8.290 nan 0.000 0.486 330 N N 0.687 119.351 118.700 -0.060 0.000 3.111 330 N HA 0.417 5.157 4.740 -0.000 0.000 0.200 330 N C -0.985 174.364 175.510 -0.268 0.000 1.464 330 N CA 0.482 53.419 53.050 -0.188 0.000 0.758 330 N CB 0.759 39.073 38.487 -0.289 0.000 1.548 330 N HN 0.341 nan 8.380 nan 0.000 0.595 331 G N 0.723 109.434 108.800 -0.149 0.000 2.351 331 G HA2 0.071 4.031 3.960 -0.000 0.000 0.353 331 G HA3 0.071 4.031 3.960 -0.000 0.000 0.353 331 G C -2.164 172.706 174.900 -0.049 0.000 1.358 331 G CA -0.854 44.179 45.100 -0.112 0.000 0.995 331 G HN 0.297 nan 8.290 nan 0.000 0.611 332 D N -0.841 119.540 120.400 -0.032 0.000 2.294 332 D HA 0.454 5.094 4.640 -0.000 0.000 0.250 332 D C 0.456 176.753 176.300 -0.005 0.000 1.058 332 D CA -0.326 53.664 54.000 -0.017 0.000 0.950 332 D CB 1.895 42.685 40.800 -0.016 0.000 1.158 332 D HN 0.322 nan 8.370 nan 0.000 0.453 333 V N 3.486 123.398 119.914 -0.003 0.000 2.162 333 V HA 0.087 4.207 4.120 -0.000 0.000 0.255 333 V C 1.281 177.375 176.094 -0.001 0.000 1.304 333 V CA -0.008 62.294 62.300 0.002 0.000 1.198 333 V CB 0.172 31.997 31.823 0.002 0.000 1.333 333 V HN 0.571 nan 8.190 nan 0.000 0.493 334 T N 1.108 115.661 114.554 -0.002 0.000 3.065 334 T HA -0.027 4.323 4.350 -0.000 0.000 0.252 334 T C 1.898 176.594 174.700 -0.007 0.000 1.099 334 T CA 0.197 62.294 62.100 -0.005 0.000 1.063 334 T CB 0.096 68.960 68.868 -0.007 0.000 0.948 334 T HN 0.597 nan 8.240 nan 0.000 0.506 335 K N 1.613 122.011 120.400 -0.003 0.000 2.063 335 K HA -0.051 4.269 4.320 -0.000 0.000 0.208 335 K C 1.985 178.582 176.600 -0.005 0.000 1.048 335 K CA 1.168 57.452 56.287 -0.005 0.000 0.928 335 K CB -0.347 32.155 32.500 0.004 0.000 0.713 335 K HN 0.311 nan 8.250 nan 0.000 0.442 336 L N 0.942 122.164 121.223 -0.002 0.000 2.187 336 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 336 L C 2.697 179.564 176.870 -0.005 0.000 1.100 336 L CA 1.319 56.158 54.840 -0.002 0.000 0.765 336 L CB -0.319 41.740 42.059 -0.000 0.000 0.904 336 L HN 0.300 nan 8.230 nan 0.000 0.437 337 K N -0.383 120.013 120.400 -0.007 0.000 2.062 337 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 337 K C 1.988 178.581 176.600 -0.012 0.000 1.051 337 K CA 1.596 57.878 56.287 -0.009 0.000 0.941 337 K CB 0.028 32.523 32.500 -0.009 0.000 0.719 337 K HN 0.131 nan 8.250 nan 0.000 0.440 338 T N 1.853 116.397 114.554 -0.016 0.000 2.788 338 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 338 T C 1.680 176.367 174.700 -0.022 0.000 1.044 338 T CA 1.302 63.387 62.100 -0.024 0.000 1.139 338 T CB -0.140 68.707 68.868 -0.035 0.000 0.867 338 T HN 0.304 nan 8.240 nan 0.000 0.454 339 I N 1.210 121.771 120.570 -0.015 0.000 2.614 339 I HA -0.088 4.082 4.170 -0.000 0.000 0.258 339 I C 1.652 177.764 176.117 -0.008 0.000 1.189 339 I CA 0.900 62.194 61.300 -0.010 0.000 1.462 339 I CB 0.105 38.105 38.000 -0.000 0.000 1.092 339 I HN 0.058 nan 8.210 nan 0.000 0.442 340 V N 0.204 120.113 119.914 -0.008 0.000 3.306 340 V HA -0.084 4.036 4.120 -0.000 0.000 0.264 340 V C 2.055 178.143 176.094 -0.009 0.000 1.149 340 V CA 0.729 63.025 62.300 -0.007 0.000 1.143 340 V CB 0.398 32.217 31.823 -0.006 0.000 0.767 340 V HN 0.293 nan 8.190 nan 0.000 0.476 341 V N -0.425 119.482 119.914 -0.013 0.000 2.825 341 V HA -0.024 4.096 4.120 -0.000 0.000 0.246 341 V C 2.207 178.291 176.094 -0.016 0.000 1.068 341 V CA 0.970 63.261 62.300 -0.014 0.000 1.088 341 V CB -0.384 31.429 31.823 -0.018 0.000 0.733 341 V HN 0.468 nan 8.190 nan 0.000 0.468 342 K N 0.401 120.789 120.400 -0.019 0.000 2.209 342 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 342 K C 1.423 178.016 176.600 -0.012 0.000 1.048 342 K CA 0.588 56.863 56.287 -0.020 0.000 0.940 342 K CB -0.218 32.269 32.500 -0.021 0.000 0.729 342 K HN 0.310 nan 8.250 nan 0.000 0.451 343 S N 0.000 115.695 115.700 -0.009 0.000 2.498 343 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 343 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 343 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 343 S HN 0.000 nan 8.310 nan 0.000 0.517