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 2cw6_1_C DATA FIRST_RESID 29 DATA SEQUENCE LPKRVKIVEV GPRDGLQNEK NIVSTPVKIK LIDMLSEAGL SVIETTSFVS DATA SEQUENCE PKWVPQMGDH TEVLKGIQKF PGINYPVLTP NLKGFEAAVA AGAKEVVIFG DATA SEQUENCE AASELFTKKN INCSIEESFQ RFDAILKAAQ SANISVRGYV SCALGCPYEG DATA SEQUENCE KISPAKVAEV TKKFYSMGCY EISLGDTIGV GTPGIMKDML SAVMQEVPLA DATA SEQUENCE ALAVHCHDTY GQALANTLMA LQMGVSVVDS SVAGLGGCPY AQGASGNLAT DATA SEQUENCE EDLVYMLEGL GIHTGVNLQK LLEAGNFICQ ALNRKTSSKV AQAT 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 29 L HA 0.000 nan 4.340 nan 0.000 0.249 29 L C 0.000 176.872 176.870 0.004 0.000 1.165 29 L CA 0.000 54.841 54.840 0.002 0.000 0.813 29 L CB 0.000 42.059 42.059 0.001 0.000 0.961 30 P HA 0.222 nan 4.420 nan 0.000 0.272 30 P C -0.245 177.064 177.300 0.015 0.000 1.223 30 P CA -0.507 62.599 63.100 0.010 0.000 0.784 30 P CB 1.268 32.975 31.700 0.012 0.000 0.923 31 K N 0.793 121.203 120.400 0.017 0.000 2.217 31 K HA -0.025 4.294 4.320 -0.002 0.000 0.202 31 K C 1.149 177.779 176.600 0.051 0.000 1.051 31 K CA 1.103 57.404 56.287 0.023 0.000 0.952 31 K CB -0.040 32.465 32.500 0.010 0.000 0.736 31 K HN 0.644 nan 8.250 nan 0.000 0.453 32 R N -0.917 119.617 120.500 0.055 0.000 2.698 32 R HA 0.554 4.893 4.340 -0.002 0.000 0.275 32 R C -1.177 175.165 176.300 0.071 0.000 1.001 32 R CA -0.760 55.401 56.100 0.102 0.000 0.896 32 R CB 1.501 31.892 30.300 0.151 0.000 1.218 32 R HN -0.289 nan 8.270 nan 0.000 0.462 33 V N 2.180 122.132 119.914 0.063 0.000 2.487 33 V HA 0.339 4.457 4.120 -0.002 0.000 0.298 33 V C -0.283 175.826 176.094 0.026 0.000 1.028 33 V CA -0.838 61.481 62.300 0.031 0.000 0.860 33 V CB 1.890 33.719 31.823 0.009 0.000 0.991 33 V HN 0.662 nan 8.190 nan 0.000 0.427 34 K N 5.840 126.255 120.400 0.024 0.000 2.273 34 K HA 0.456 4.775 4.320 -0.002 0.000 0.287 34 K C -0.695 175.904 176.600 -0.002 0.000 1.089 34 K CA -0.320 55.977 56.287 0.017 0.000 0.909 34 K CB 0.452 32.968 32.500 0.027 0.000 1.123 34 K HN 0.611 nan 8.250 nan 0.000 0.473 35 I N 4.560 125.120 120.570 -0.017 0.000 2.371 35 I HA 0.086 4.254 4.170 -0.002 0.000 0.290 35 I C -0.109 175.992 176.117 -0.026 0.000 1.028 35 I CA -0.826 60.460 61.300 -0.023 0.000 1.345 35 I CB 1.536 39.517 38.000 -0.032 0.000 1.407 35 I HN 0.178 nan 8.210 nan 0.000 0.501 36 V N 5.775 125.675 119.914 -0.023 0.000 2.347 36 V HA 0.183 4.301 4.120 -0.002 0.000 0.280 36 V C 0.096 176.180 176.094 -0.015 0.000 1.021 36 V CA -0.607 61.682 62.300 -0.017 0.000 0.847 36 V CB 1.356 33.173 31.823 -0.010 0.000 0.990 36 V HN 0.632 nan 8.190 nan 0.000 0.444 37 E N 4.190 124.383 120.200 -0.012 0.000 2.152 37 E HA 0.292 4.640 4.350 -0.002 0.000 0.285 37 E C 0.349 176.968 176.600 0.031 0.000 1.043 37 E CA -0.248 56.151 56.400 -0.002 0.000 0.839 37 E CB 1.460 31.156 29.700 -0.006 0.000 1.069 37 E HN 0.534 nan 8.360 nan 0.000 0.399 38 V N 2.433 122.365 119.914 0.031 0.000 3.380 38 V HA 0.433 4.551 4.120 -0.002 0.000 0.307 38 V C 1.369 177.501 176.094 0.064 0.000 1.434 38 V CA 0.533 62.880 62.300 0.078 0.000 1.075 38 V CB 0.306 32.198 31.823 0.116 0.000 0.954 38 V HN 0.580 nan 8.190 nan 0.000 0.444 39 G N 2.486 111.308 108.800 0.037 0.000 2.514 39 G HA2 -0.152 3.806 3.960 -0.002 0.000 0.217 39 G HA3 -0.152 3.806 3.960 -0.002 0.000 0.217 39 G C 0.206 175.135 174.900 0.047 0.000 1.198 39 G CA 1.633 46.752 45.100 0.031 0.000 0.780 39 G HN 0.618 nan 8.290 nan 0.000 0.565 40 P HA -0.088 nan 4.420 nan 0.000 0.220 40 P C 1.591 178.935 177.300 0.075 0.000 1.148 40 P CA 1.020 64.162 63.100 0.070 0.000 0.803 40 P CB 0.122 31.873 31.700 0.086 0.000 0.782 41 R N 0.103 120.659 120.500 0.093 0.000 2.049 41 R HA 0.021 4.359 4.340 -0.002 0.000 0.202 41 R C 1.944 178.303 176.300 0.097 0.000 1.306 41 R CA 1.148 57.311 56.100 0.105 0.000 1.107 41 R CB -1.097 29.291 30.300 0.146 0.000 0.996 41 R HN -0.091 nan 8.270 nan 0.000 0.469 42 D N -0.344 120.125 120.400 0.115 0.000 2.097 42 D HA -0.065 4.574 4.640 -0.002 0.000 0.195 42 D C 1.662 177.997 176.300 0.057 0.000 0.989 42 D CA 1.838 55.899 54.000 0.103 0.000 0.827 42 D CB -0.467 40.435 40.800 0.170 0.000 0.966 42 D HN 0.394 nan 8.370 nan 0.000 0.456 43 G N 0.651 109.476 108.800 0.042 0.000 2.453 43 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.215 43 G HA3 -0.188 3.770 3.960 -0.002 0.000 0.215 43 G C 1.525 176.430 174.900 0.008 0.000 1.201 43 G CA 0.583 45.689 45.100 0.010 0.000 0.784 43 G HN 0.261 nan 8.290 nan 0.000 0.545 44 L N 0.829 122.063 121.223 0.018 0.000 2.046 44 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 44 L C 2.810 179.689 176.870 0.015 0.000 1.077 44 L CA 1.842 56.689 54.840 0.011 0.000 0.747 44 L CB -1.382 40.688 42.059 0.018 0.000 0.896 44 L HN 0.431 nan 8.230 nan 0.000 0.432 45 Q N 0.193 120.010 119.800 0.029 0.000 2.181 45 Q HA -0.218 4.120 4.340 -0.002 0.000 0.205 45 Q C 1.013 177.025 176.000 0.020 0.000 0.980 45 Q CA 1.875 57.698 55.803 0.033 0.000 0.862 45 Q CB 0.071 28.839 28.738 0.050 0.000 0.905 45 Q HN 0.546 nan 8.270 nan 0.000 0.429 46 N N 0.046 118.753 118.700 0.011 0.000 2.235 46 N HA 0.053 4.792 4.740 -0.002 0.000 0.209 46 N C -0.969 174.533 175.510 -0.013 0.000 1.122 46 N CA -0.227 52.822 53.050 -0.000 0.000 0.845 46 N CB 0.649 39.136 38.487 -0.001 0.000 1.004 46 N HN 0.087 nan 8.380 nan 0.000 0.499 47 E N 0.798 120.990 120.200 -0.013 0.000 2.283 47 E HA 0.215 4.564 4.350 -0.002 0.000 0.271 47 E C 0.588 177.176 176.600 -0.020 0.000 1.031 47 E CA -0.181 56.206 56.400 -0.021 0.000 0.868 47 E CB 0.877 30.563 29.700 -0.023 0.000 1.094 47 E HN -0.033 nan 8.360 nan 0.000 0.401 48 K N 1.531 121.916 120.400 -0.025 0.000 2.026 48 K HA -0.025 4.293 4.320 -0.002 0.000 0.208 48 K C 0.183 176.770 176.600 -0.022 0.000 1.048 48 K CA 0.960 57.233 56.287 -0.024 0.000 0.929 48 K CB -0.105 32.380 32.500 -0.026 0.000 0.713 48 K HN 0.433 nan 8.250 nan 0.000 0.439 49 N N 1.492 120.176 118.700 -0.026 0.000 2.487 49 N HA 0.225 4.964 4.740 -0.002 0.000 0.292 49 N C -0.079 175.415 175.510 -0.026 0.000 1.108 49 N CA -0.355 52.678 53.050 -0.027 0.000 0.956 49 N CB 1.432 39.898 38.487 -0.035 0.000 1.176 49 N HN 0.110 nan 8.380 nan 0.000 0.484 50 I N -1.713 118.843 120.570 -0.023 0.000 2.577 50 I HA 0.650 4.819 4.170 -0.002 0.000 0.305 50 I C 0.285 176.385 176.117 -0.028 0.000 0.986 50 I CA -1.031 60.257 61.300 -0.020 0.000 1.189 50 I CB 1.522 39.514 38.000 -0.013 0.000 1.355 50 I HN 0.169 nan 8.210 nan 0.000 0.476 51 V N 0.919 120.817 119.914 -0.026 0.000 3.113 51 V HA 0.676 4.795 4.120 -0.002 0.000 0.316 51 V C 0.323 176.405 176.094 -0.019 0.000 1.125 51 V CA -0.626 61.655 62.300 -0.032 0.000 1.026 51 V CB 1.213 33.008 31.823 -0.046 0.000 1.080 51 V HN 1.007 nan 8.190 nan 0.000 0.444 52 S N 0.086 115.778 115.700 -0.014 0.000 2.585 52 S HA 0.176 4.644 4.470 -0.002 0.000 0.273 52 S C 1.035 175.639 174.600 0.007 0.000 1.339 52 S CA 0.480 58.678 58.200 -0.003 0.000 1.028 52 S CB 0.862 64.064 63.200 0.004 0.000 0.906 52 S HN 0.915 nan 8.310 nan 0.000 0.528 53 T N 3.378 117.932 114.554 -0.001 0.000 2.665 53 T HA -0.041 4.308 4.350 -0.002 0.000 0.268 53 T C -0.726 173.988 174.700 0.022 0.000 1.035 53 T CA 1.803 63.902 62.100 -0.000 0.000 1.151 53 T CB -1.326 67.532 68.868 -0.017 0.000 0.862 53 T HN 0.724 nan 8.240 nan 0.000 0.438 54 P HA 0.043 nan 4.420 nan 0.000 0.222 54 P C 1.547 178.905 177.300 0.095 0.000 1.147 54 P CA 0.640 63.769 63.100 0.049 0.000 0.790 54 P CB -0.163 31.562 31.700 0.042 0.000 0.780 55 V N 1.064 121.039 119.914 0.103 0.000 2.307 55 V HA -0.208 3.911 4.120 -0.002 0.000 0.245 55 V C 2.641 178.851 176.094 0.192 0.000 1.045 55 V CA 1.888 64.293 62.300 0.174 0.000 1.024 55 V CB -0.994 30.864 31.823 0.057 0.000 0.651 55 V HN 0.129 nan 8.190 nan 0.000 0.449 56 K N -0.013 120.448 120.400 0.103 0.000 2.009 56 K HA -0.161 4.158 4.320 -0.002 0.000 0.210 56 K C 2.059 178.719 176.600 0.099 0.000 1.049 56 K CA 1.846 58.189 56.287 0.093 0.000 0.929 56 K CB -0.429 32.100 32.500 0.049 0.000 0.714 56 K HN 0.356 nan 8.250 nan 0.000 0.440 57 I N 1.469 122.082 120.570 0.071 0.000 2.194 57 I HA -0.344 3.825 4.170 -0.002 0.000 0.246 57 I C 2.674 178.822 176.117 0.052 0.000 1.093 57 I CA 1.398 62.727 61.300 0.049 0.000 1.355 57 I CB -0.268 37.751 38.000 0.031 0.000 1.046 57 I HN 0.213 nan 8.210 nan 0.000 0.413 58 K N 0.763 121.206 120.400 0.071 0.000 2.025 58 K HA -0.225 4.093 4.320 -0.002 0.000 0.207 58 K C 2.220 178.800 176.600 -0.034 0.000 1.049 58 K CA 1.382 57.657 56.287 -0.020 0.000 0.933 58 K CB -0.151 32.293 32.500 -0.093 0.000 0.714 58 K HN 0.104 nan 8.250 nan 0.000 0.438 59 L N 1.928 123.253 121.223 0.171 0.000 1.990 59 L HA -0.197 4.142 4.340 -0.002 0.000 0.213 59 L C 1.983 178.901 176.870 0.079 0.000 1.072 59 L CA 1.704 56.668 54.840 0.208 0.000 0.755 59 L CB -0.473 41.756 42.059 0.283 0.000 0.889 59 L HN 0.232 nan 8.230 nan 0.000 0.432 60 I N -0.297 120.318 120.570 0.075 0.000 2.208 60 I HA -0.306 3.863 4.170 -0.002 0.000 0.245 60 I C 2.065 178.183 176.117 0.002 0.000 1.097 60 I CA 1.520 62.857 61.300 0.061 0.000 1.363 60 I CB -0.683 37.364 38.000 0.080 0.000 1.051 60 I HN 0.315 nan 8.210 nan 0.000 0.413 61 D N 0.495 120.893 120.400 -0.004 0.000 2.144 61 D HA -0.190 4.448 4.640 -0.002 0.000 0.199 61 D C 2.198 178.432 176.300 -0.110 0.000 0.984 61 D CA 1.312 55.303 54.000 -0.017 0.000 0.834 61 D CB -0.180 40.673 40.800 0.089 0.000 0.955 61 D HN 0.289 nan 8.370 nan 0.000 0.465 62 M N -0.248 119.298 119.600 -0.090 0.000 2.229 62 M HA -0.073 4.405 4.480 -0.002 0.000 0.264 62 M C 1.909 178.155 176.300 -0.091 0.000 1.063 62 M CA 0.881 56.121 55.300 -0.100 0.000 1.114 62 M CB 0.112 32.634 32.600 -0.129 0.000 1.387 62 M HN 0.008 nan 8.290 nan 0.000 0.420 63 L N -1.492 119.684 121.223 -0.078 0.000 2.109 63 L HA -0.147 4.192 4.340 -0.002 0.000 0.207 63 L C 2.427 179.203 176.870 -0.156 0.000 1.086 63 L CA 0.811 55.607 54.840 -0.074 0.000 0.760 63 L CB -0.550 41.492 42.059 -0.028 0.000 0.910 63 L HN 0.185 nan 8.230 nan 0.000 0.437 64 S N -0.209 115.321 115.700 -0.283 0.000 2.383 64 S HA -0.196 4.272 4.470 -0.002 0.000 0.229 64 S C 1.779 176.078 174.600 -0.502 0.000 1.030 64 S CA 1.331 59.200 58.200 -0.550 0.000 1.002 64 S CB -0.200 62.263 63.200 -1.227 0.000 0.829 64 S HN 0.474 nan 8.310 nan 0.000 0.467 65 E N 1.059 121.055 120.200 -0.341 0.000 2.208 65 E HA 0.055 4.404 4.350 -0.002 0.000 0.193 65 E C 2.096 178.666 176.600 -0.050 0.000 0.988 65 E CA 0.702 57.050 56.400 -0.086 0.000 0.828 65 E CB -0.148 29.557 29.700 0.008 0.000 0.763 65 E HN 0.505 nan 8.360 nan 0.000 0.478 66 A N 0.407 123.182 122.820 -0.076 0.000 2.119 66 A HA 0.139 4.457 4.320 -0.002 0.000 0.217 66 A C 1.898 179.454 177.584 -0.046 0.000 1.153 66 A CA 1.171 53.180 52.037 -0.046 0.000 0.692 66 A CB -0.235 18.739 19.000 -0.042 0.000 0.799 66 A HN 0.369 nan 8.150 nan 0.000 0.458 67 G N -2.216 106.545 108.800 -0.066 0.000 2.201 67 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.212 67 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.212 67 G C -0.024 174.835 174.900 -0.068 0.000 0.994 67 G CA -0.087 44.982 45.100 -0.051 0.000 0.644 67 G HN 0.255 nan 8.290 nan 0.000 0.508 68 L N 2.432 123.604 121.223 -0.085 0.000 2.559 68 L HA 0.230 4.568 4.340 -0.002 0.000 0.274 68 L C 2.044 178.847 176.870 -0.111 0.000 1.205 68 L CA 1.544 56.332 54.840 -0.087 0.000 0.907 68 L CB 0.678 42.688 42.059 -0.082 0.000 1.153 68 L HN 0.540 nan 8.230 nan 0.000 0.490 69 S N 2.131 117.777 115.700 -0.090 0.000 2.501 69 S HA 0.110 4.579 4.470 -0.002 0.000 0.220 69 S C 0.466 174.973 174.600 -0.156 0.000 0.997 69 S CA -0.264 57.875 58.200 -0.102 0.000 0.919 69 S CB 0.302 63.476 63.200 -0.044 0.000 0.778 69 S HN 0.324 nan 8.310 nan 0.000 0.523 70 V N 1.971 121.804 119.914 -0.135 0.000 2.623 70 V HA 0.529 4.648 4.120 -0.002 0.000 0.304 70 V C -0.959 175.068 176.094 -0.112 0.000 1.054 70 V CA -0.735 61.482 62.300 -0.138 0.000 0.882 70 V CB 1.664 33.456 31.823 -0.053 0.000 1.002 70 V HN 0.362 nan 8.190 nan 0.000 0.424 71 I N 3.061 123.553 120.570 -0.131 0.000 2.476 71 I HA 0.366 4.535 4.170 -0.002 0.000 0.281 71 I C 0.100 176.273 176.117 0.093 0.000 1.040 71 I CA -0.408 60.888 61.300 -0.006 0.000 1.094 71 I CB 2.012 40.033 38.000 0.034 0.000 1.219 71 I HN 0.648 nan 8.210 nan 0.000 0.450 72 E N 4.104 124.367 120.200 0.105 0.000 2.238 72 E HA 0.050 4.398 4.350 -0.002 0.000 0.264 72 E C 0.496 177.195 176.600 0.165 0.000 1.136 72 E CA 0.145 56.636 56.400 0.152 0.000 0.929 72 E CB 0.819 30.624 29.700 0.176 0.000 1.010 72 E HN 0.589 nan 8.360 nan 0.000 0.440 73 T N 2.335 117.007 114.554 0.196 0.000 2.735 73 T HA -0.025 4.323 4.350 -0.002 0.000 0.256 73 T C 0.768 175.545 174.700 0.129 0.000 1.042 73 T CA 1.009 63.216 62.100 0.179 0.000 1.147 73 T CB 0.180 69.174 68.868 0.210 0.000 0.865 73 T HN 0.507 nan 8.240 nan 0.000 0.421 74 T N -0.507 114.127 114.554 0.134 0.000 2.661 74 T HA 0.493 4.842 4.350 -0.002 0.000 0.305 74 T C -2.015 172.737 174.700 0.086 0.000 1.441 74 T CA -0.615 61.526 62.100 0.069 0.000 0.999 74 T CB 1.588 70.440 68.868 -0.028 0.000 1.650 74 T HN 0.059 nan 8.240 nan 0.000 0.489 75 S N 0.416 116.122 115.700 0.010 0.000 2.561 75 S HA 0.628 5.097 4.470 -0.002 0.000 0.303 75 S C -1.158 173.313 174.600 -0.215 0.000 1.110 75 S CA -0.573 57.657 58.200 0.050 0.000 1.034 75 S CB 0.229 63.513 63.200 0.140 0.000 1.010 75 S HN 0.497 nan 8.310 nan 0.000 0.482 76 F N 4.470 124.307 119.950 -0.188 0.000 2.669 76 F HA 0.331 4.857 4.527 -0.002 0.000 0.353 76 F C 0.481 176.072 175.800 -0.347 0.000 1.192 76 F CA -0.116 57.537 58.000 -0.578 0.000 1.317 76 F CB 0.484 39.286 39.000 -0.329 0.000 1.652 76 F HN 0.355 nan 8.300 nan 0.000 0.608 77 V N 0.378 120.191 119.914 -0.167 0.000 2.881 77 V HA 0.476 4.595 4.120 -0.002 0.000 0.316 77 V C 0.225 176.315 176.094 -0.006 0.000 1.070 77 V CA -0.720 61.598 62.300 0.030 0.000 0.976 77 V CB 2.060 33.992 31.823 0.183 0.000 1.038 77 V HN 0.284 nan 8.190 nan 0.000 0.446 78 S N 4.747 120.370 115.700 -0.128 0.000 2.563 78 S HA 0.169 4.638 4.470 -0.002 0.000 0.294 78 S C -1.630 172.892 174.600 -0.130 0.000 1.279 78 S CA -0.060 57.962 58.200 -0.297 0.000 1.069 78 S CB 0.838 63.458 63.200 -0.967 0.000 0.828 78 S HN 0.749 nan 8.310 nan 0.000 0.497 79 P HA -0.025 nan 4.420 nan 0.000 0.226 79 P C 0.981 178.274 177.300 -0.011 0.000 1.153 79 P CA 0.712 63.810 63.100 -0.003 0.000 0.777 79 P CB 0.171 31.859 31.700 -0.019 0.000 0.794 80 K N -1.495 118.848 120.400 -0.095 0.000 2.155 80 K HA -0.069 4.249 4.320 -0.002 0.000 0.203 80 K C 1.677 178.406 176.600 0.215 0.000 1.052 80 K CA 1.116 57.399 56.287 -0.006 0.000 0.948 80 K CB -0.721 31.724 32.500 -0.092 0.000 0.728 80 K HN 0.317 nan 8.250 nan 0.000 0.448 81 W N 0.456 121.785 121.300 0.048 0.000 2.539 81 W HA 0.142 4.801 4.660 -0.002 0.000 0.281 81 W C 0.842 177.384 176.519 0.039 0.000 1.220 81 W CA -0.227 57.144 57.345 0.043 0.000 1.332 81 W CB -0.295 29.198 29.460 0.056 0.000 1.095 81 W HN -0.243 nan 8.180 nan 0.000 0.571 82 V N 3.851 123.921 119.914 0.260 0.000 2.538 82 V HA 0.287 4.405 4.120 -0.002 0.000 0.265 82 V C -1.572 174.588 176.094 0.109 0.000 0.977 82 V CA -1.708 60.690 62.300 0.163 0.000 0.852 82 V CB 1.672 33.594 31.823 0.166 0.000 1.058 82 V HN -0.254 nan 8.190 nan 0.000 0.462 83 P HA -0.135 nan 4.420 nan 0.000 0.226 83 P C 1.071 178.387 177.300 0.027 0.000 1.153 83 P CA 0.945 64.070 63.100 0.041 0.000 0.777 83 P CB 0.368 32.087 31.700 0.032 0.000 0.794 84 Q N -1.186 118.635 119.800 0.037 0.000 2.291 84 Q HA -0.047 4.292 4.340 -0.002 0.000 0.206 84 Q C 1.487 177.502 176.000 0.025 0.000 0.976 84 Q CA 1.068 56.885 55.803 0.024 0.000 0.875 84 Q CB -0.354 28.401 28.738 0.029 0.000 0.927 84 Q HN 0.297 nan 8.270 nan 0.000 0.450 85 M N -0.657 118.971 119.600 0.047 0.000 2.313 85 M HA 0.225 4.703 4.480 -0.002 0.000 0.273 85 M C 1.436 177.771 176.300 0.058 0.000 1.049 85 M CA -0.032 55.303 55.300 0.058 0.000 1.004 85 M CB 0.540 33.197 32.600 0.096 0.000 1.461 85 M HN 0.140 nan 8.290 nan 0.000 0.514 86 G N 0.714 109.512 108.800 -0.004 0.000 2.517 86 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.222 86 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.222 86 G C 0.826 175.485 174.900 -0.400 0.000 1.109 86 G CA 1.404 46.427 45.100 -0.128 0.000 0.746 86 G HN 0.614 nan 8.290 nan 0.000 0.576 87 D N 0.288 120.520 120.400 -0.280 0.000 2.370 87 D HA 0.052 4.691 4.640 -0.002 0.000 0.230 87 D C 1.468 177.570 176.300 -0.330 0.000 1.143 87 D CA 0.122 53.948 54.000 -0.290 0.000 0.834 87 D CB -0.932 39.785 40.800 -0.139 0.000 0.944 87 D HN 0.611 nan 8.370 nan 0.000 0.504 88 H N -0.952 117.965 119.070 -0.256 0.000 2.353 88 H HA -0.143 4.412 4.556 -0.002 0.000 0.298 88 H C 1.535 176.607 175.328 -0.427 0.000 1.103 88 H CA 1.946 57.694 56.048 -0.500 0.000 1.293 88 H CB -1.178 27.991 29.762 -0.988 0.000 1.372 88 H HN 0.006 nan 8.280 nan 0.000 0.501 89 T N 1.054 115.513 114.554 -0.158 0.000 2.674 89 T HA -0.189 4.160 4.350 -0.002 0.000 0.265 89 T C 1.778 176.514 174.700 0.061 0.000 1.039 89 T CA 1.705 63.897 62.100 0.152 0.000 1.150 89 T CB -0.238 68.733 68.868 0.170 0.000 0.864 89 T HN 0.797 nan 8.240 nan 0.000 0.427 90 E N 1.069 121.250 120.200 -0.031 0.000 2.204 90 E HA -0.077 4.271 4.350 -0.002 0.000 0.195 90 E C 2.097 178.690 176.600 -0.011 0.000 0.990 90 E CA 0.918 57.306 56.400 -0.019 0.000 0.821 90 E CB -0.467 29.206 29.700 -0.043 0.000 0.750 90 E HN 0.333 nan 8.360 nan 0.000 0.477 91 V N 1.282 121.181 119.914 -0.024 0.000 2.346 91 V HA -0.192 3.927 4.120 -0.002 0.000 0.244 91 V C 2.344 178.447 176.094 0.015 0.000 1.037 91 V CA 1.250 63.545 62.300 -0.009 0.000 1.029 91 V CB -0.435 31.377 31.823 -0.018 0.000 0.663 91 V HN 0.190 nan 8.190 nan 0.000 0.454 92 L N 0.399 121.659 121.223 0.061 0.000 2.012 92 L HA -0.173 4.166 4.340 -0.002 0.000 0.210 92 L C 2.373 179.270 176.870 0.044 0.000 1.073 92 L CA 2.029 56.931 54.840 0.102 0.000 0.748 92 L CB -0.728 41.502 42.059 0.284 0.000 0.891 92 L HN 0.214 nan 8.230 nan 0.000 0.431 93 K N -0.959 119.475 120.400 0.056 0.000 2.097 93 K HA -0.046 4.273 4.320 -0.002 0.000 0.205 93 K C 1.949 178.546 176.600 -0.005 0.000 1.050 93 K CA 1.099 57.400 56.287 0.024 0.000 0.938 93 K CB -0.598 31.922 32.500 0.033 0.000 0.718 93 K HN 0.538 nan 8.250 nan 0.000 0.442 94 G N 2.206 111.003 108.800 -0.006 0.000 2.448 94 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.218 94 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.218 94 G C 0.860 175.746 174.900 -0.023 0.000 1.135 94 G CA 0.183 45.276 45.100 -0.012 0.000 0.784 94 G HN 0.337 nan 8.290 nan 0.000 0.543 95 I N -1.231 119.309 120.570 -0.049 0.000 2.696 95 I HA 0.336 4.505 4.170 -0.002 0.000 0.284 95 I C -0.092 175.976 176.117 -0.081 0.000 1.129 95 I CA -0.817 60.439 61.300 -0.073 0.000 1.410 95 I CB 0.635 38.536 38.000 -0.165 0.000 1.399 95 I HN -0.017 nan 8.210 nan 0.000 0.579 96 Q N 4.174 123.990 119.800 0.027 0.000 2.392 96 Q HA 0.223 4.561 4.340 -0.002 0.000 0.262 96 Q C -0.762 175.285 176.000 0.079 0.000 1.003 96 Q CA -0.419 55.421 55.803 0.061 0.000 0.888 96 Q CB 0.738 29.558 28.738 0.137 0.000 1.260 96 Q HN 0.438 nan 8.270 nan 0.000 0.435 97 K N 3.014 123.436 120.400 0.037 0.000 2.290 97 K HA 0.257 4.576 4.320 -0.002 0.000 0.250 97 K C -0.832 175.948 176.600 0.300 0.000 1.092 97 K CA -0.236 56.137 56.287 0.144 0.000 1.006 97 K CB -0.004 32.538 32.500 0.070 0.000 1.549 97 K HN 0.352 nan 8.250 nan 0.000 0.436 98 F N 2.623 122.711 119.950 0.229 0.000 2.506 98 F HA 0.175 4.700 4.527 -0.002 0.000 0.351 98 F C -1.401 174.480 175.800 0.135 0.000 1.136 98 F CA -2.126 55.971 58.000 0.162 0.000 1.298 98 F CB -0.352 38.748 39.000 0.166 0.000 1.145 98 F HN 0.269 nan 8.300 nan 0.000 0.593 99 P HA 0.189 nan 4.420 nan 0.000 0.268 99 P C 0.552 177.927 177.300 0.126 0.000 1.204 99 P CA 0.682 63.862 63.100 0.134 0.000 0.768 99 P CB 0.569 32.317 31.700 0.080 0.000 0.842 100 G N 2.228 111.076 108.800 0.079 0.000 2.175 100 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.265 100 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.265 100 G C 0.078 174.984 174.900 0.009 0.000 0.979 100 G CA -0.156 44.969 45.100 0.042 0.000 0.663 100 G HN 0.494 nan 8.290 nan 0.000 0.533 101 I N 0.298 120.874 120.570 0.010 0.000 2.441 101 I HA 0.362 4.531 4.170 -0.002 0.000 0.295 101 I C -0.360 175.566 176.117 -0.320 0.000 0.994 101 I CA -1.030 60.171 61.300 -0.164 0.000 1.144 101 I CB 1.771 39.660 38.000 -0.185 0.000 1.314 101 I HN -0.048 nan 8.210 nan 0.000 0.445 102 N N 4.299 122.752 118.700 -0.412 0.000 2.443 102 N HA 0.439 5.178 4.740 -0.002 0.000 0.295 102 N C -1.425 173.761 175.510 -0.541 0.000 1.076 102 N CA -0.324 52.536 53.050 -0.318 0.000 0.919 102 N CB 1.026 39.440 38.487 -0.121 0.000 1.176 102 N HN 0.337 nan 8.380 nan 0.000 0.487 103 Y N 0.945 121.278 120.300 0.055 0.000 2.748 103 Y HA 0.327 4.876 4.550 -0.002 0.000 0.359 103 Y C -2.135 173.816 175.900 0.084 0.000 1.030 103 Y CA -1.962 56.179 58.100 0.068 0.000 1.169 103 Y CB 0.627 39.132 38.460 0.074 0.000 1.127 103 Y HN 0.384 nan 8.280 nan 0.000 0.644 104 P HA 0.205 nan 4.420 nan 0.000 0.271 104 P C -0.473 176.946 177.300 0.199 0.000 1.218 104 P CA 0.017 63.212 63.100 0.159 0.000 0.780 104 P CB 2.246 34.020 31.700 0.123 0.000 0.901 105 V N 0.018 120.056 119.914 0.207 0.000 2.876 105 V HA 0.468 4.587 4.120 -0.002 0.000 0.312 105 V C -0.462 175.786 176.094 0.258 0.000 1.085 105 V CA -1.338 61.124 62.300 0.271 0.000 0.945 105 V CB 1.621 33.699 31.823 0.424 0.000 1.017 105 V HN 0.163 nan 8.190 nan 0.000 0.428 106 L N 3.529 124.921 121.223 0.282 0.000 2.380 106 L HA 0.641 4.980 4.340 -0.002 0.000 0.273 106 L C 0.902 177.922 176.870 0.250 0.000 1.138 106 L CA 0.889 55.890 54.840 0.268 0.000 0.832 106 L CB 1.440 43.703 42.059 0.339 0.000 1.124 106 L HN 1.087 nan 8.230 nan 0.000 0.454 107 T N -0.013 114.632 114.554 0.152 0.000 3.133 107 T HA 0.341 4.690 4.350 -0.002 0.000 0.368 107 T C -1.905 172.826 174.700 0.052 0.000 1.190 107 T CA -1.238 60.949 62.100 0.145 0.000 1.282 107 T CB 1.151 70.129 68.868 0.184 0.000 1.042 107 T HN 0.424 nan 8.240 nan 0.000 0.536 108 P HA -0.033 nan 4.420 nan 0.000 0.225 108 P C -0.092 177.274 177.300 0.110 0.000 1.148 108 P CA 0.797 63.897 63.100 -0.001 0.000 0.779 108 P CB -0.017 31.816 31.700 0.220 0.000 0.780 109 N N -2.779 116.001 118.700 0.134 0.000 2.708 109 N HA 0.121 4.860 4.740 -0.002 0.000 0.257 109 N C 0.265 175.851 175.510 0.126 0.000 1.373 109 N CA -0.862 52.265 53.050 0.128 0.000 0.843 109 N CB 0.090 38.657 38.487 0.134 0.000 1.503 109 N HN -0.336 nan 8.380 nan 0.000 0.504 110 L N 0.490 121.766 121.223 0.089 0.000 2.137 110 L HA -0.093 4.245 4.340 -0.002 0.000 0.213 110 L C 1.690 178.647 176.870 0.145 0.000 1.085 110 L CA 1.950 56.842 54.840 0.086 0.000 0.760 110 L CB -0.423 41.653 42.059 0.028 0.000 0.893 110 L HN 0.714 nan 8.230 nan 0.000 0.434 111 K N -1.281 119.183 120.400 0.106 0.000 2.103 111 K HA -0.040 4.279 4.320 -0.002 0.000 0.204 111 K C 1.977 178.630 176.600 0.089 0.000 1.052 111 K CA 0.999 57.339 56.287 0.088 0.000 0.945 111 K CB -0.484 32.052 32.500 0.061 0.000 0.722 111 K HN 0.539 nan 8.250 nan 0.000 0.443 112 G N 0.688 109.551 108.800 0.105 0.000 2.403 112 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.216 112 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.216 112 G C 1.315 176.229 174.900 0.022 0.000 1.154 112 G CA 0.183 45.342 45.100 0.098 0.000 0.784 112 G HN 0.256 nan 8.290 nan 0.000 0.538 113 F N 1.570 121.478 119.950 -0.070 0.000 2.134 113 F HA -0.028 4.497 4.527 -0.002 0.000 0.299 113 F C 2.530 178.229 175.800 -0.167 0.000 1.097 113 F CA 1.881 59.809 58.000 -0.120 0.000 1.264 113 F CB 0.027 38.993 39.000 -0.057 0.000 1.001 113 F HN 0.156 nan 8.300 nan 0.000 0.479 114 E N 0.583 120.817 120.200 0.056 0.000 2.058 114 E HA -0.181 4.167 4.350 -0.002 0.000 0.194 114 E C 2.318 178.797 176.600 -0.202 0.000 0.997 114 E CA 1.582 57.957 56.400 -0.042 0.000 0.801 114 E CB -0.706 29.029 29.700 0.057 0.000 0.746 114 E HN 0.467 nan 8.360 nan 0.000 0.450 115 A N 0.565 123.272 122.820 -0.189 0.000 1.902 115 A HA -0.102 4.217 4.320 -0.002 0.000 0.217 115 A C 2.361 179.583 177.584 -0.603 0.000 1.181 115 A CA 1.986 53.906 52.037 -0.196 0.000 0.623 115 A CB -0.893 18.153 19.000 0.076 0.000 0.818 115 A HN 0.311 nan 8.150 nan 0.000 0.443 116 A N -0.446 121.662 122.820 -1.186 0.000 1.865 116 A HA -0.057 4.262 4.320 -0.002 0.000 0.217 116 A C 2.250 179.412 177.584 -0.704 0.000 1.191 116 A CA 1.940 53.062 52.037 -1.524 0.000 0.623 116 A CB -1.125 17.155 19.000 -1.200 0.000 0.826 116 A HN 0.411 nan 8.150 nan 0.000 0.444 117 V N -0.089 119.446 119.914 -0.633 0.000 2.255 117 V HA -0.304 3.815 4.120 -0.002 0.000 0.247 117 V C 3.056 178.999 176.094 -0.251 0.000 1.051 117 V CA 2.178 64.219 62.300 -0.433 0.000 1.018 117 V CB -1.278 30.280 31.823 -0.443 0.000 0.641 117 V HN 0.639 nan 8.190 nan 0.000 0.445 118 A N -0.416 122.277 122.820 -0.213 0.000 2.076 118 A HA -0.031 4.288 4.320 -0.002 0.000 0.220 118 A C 2.126 179.669 177.584 -0.068 0.000 1.160 118 A CA 1.830 53.804 52.037 -0.106 0.000 0.653 118 A CB -0.513 18.448 19.000 -0.065 0.000 0.801 118 A HN 0.645 nan 8.150 nan 0.000 0.455 119 A N -1.885 120.879 122.820 -0.093 0.000 2.275 119 A HA 0.448 4.767 4.320 -0.002 0.000 0.212 119 A C 1.553 179.132 177.584 -0.009 0.000 1.201 119 A CA 0.996 53.041 52.037 0.013 0.000 0.843 119 A CB -0.782 18.321 19.000 0.173 0.000 0.873 119 A HN 1.854 nan 8.150 nan 0.000 0.492 120 G N -1.419 107.339 108.800 -0.071 0.000 2.142 120 G HA2 0.137 4.096 3.960 -0.002 0.000 0.225 120 G HA3 0.137 4.096 3.960 -0.002 0.000 0.225 120 G C 0.343 175.210 174.900 -0.054 0.000 1.015 120 G CA 0.211 45.279 45.100 -0.054 0.000 0.716 120 G HN 1.521 nan 8.290 nan 0.000 0.508 121 A N -0.519 122.230 122.820 -0.118 0.000 2.407 121 A HA 0.712 5.030 4.320 -0.002 0.000 0.248 121 A C 1.148 178.684 177.584 -0.080 0.000 1.082 121 A CA 0.871 52.854 52.037 -0.090 0.000 0.785 121 A CB 0.439 19.326 19.000 -0.189 0.000 1.020 121 A HN 0.412 nan 8.150 nan 0.000 0.489 122 K N -0.130 120.261 120.400 -0.015 0.000 2.412 122 K HA 0.171 4.490 4.320 -0.002 0.000 0.202 122 K C -0.046 176.553 176.600 -0.002 0.000 1.102 122 K CA 0.307 56.587 56.287 -0.012 0.000 1.027 122 K CB 0.866 33.373 32.500 0.012 0.000 0.931 122 K HN 0.814 nan 8.250 nan 0.000 0.557 123 E N 1.553 121.767 120.200 0.023 0.000 2.291 123 E HA 0.207 4.556 4.350 -0.002 0.000 0.276 123 E C -1.438 175.208 176.600 0.077 0.000 0.896 123 E CA -0.667 55.768 56.400 0.058 0.000 0.774 123 E CB 2.083 31.826 29.700 0.072 0.000 1.227 123 E HN -0.051 nan 8.360 nan 0.000 0.413 124 V N 0.572 120.545 119.914 0.099 0.000 2.919 124 V HA 0.779 4.898 4.120 -0.002 0.000 0.316 124 V C -0.674 175.471 176.094 0.085 0.000 1.077 124 V CA -0.688 61.675 62.300 0.104 0.000 0.977 124 V CB 1.799 33.715 31.823 0.156 0.000 1.039 124 V HN 0.379 nan 8.190 nan 0.000 0.441 125 V N 4.138 124.098 119.914 0.077 0.000 2.540 125 V HA 0.600 4.718 4.120 -0.002 0.000 0.302 125 V C -0.068 175.995 176.094 -0.052 0.000 1.035 125 V CA -0.358 61.955 62.300 0.021 0.000 0.873 125 V CB 1.418 33.316 31.823 0.125 0.000 0.992 125 V HN 0.991 nan 8.190 nan 0.000 0.428 126 I N 1.884 122.316 120.570 -0.231 0.000 2.797 126 I HA 0.898 5.067 4.170 -0.002 0.000 0.307 126 I C -1.063 174.856 176.117 -0.331 0.000 1.033 126 I CA -0.735 60.266 61.300 -0.498 0.000 1.071 126 I CB 2.255 39.724 38.000 -0.885 0.000 1.255 126 I HN 0.540 nan 8.210 nan 0.000 0.445 127 F N 1.289 121.267 119.950 0.047 0.000 2.588 127 F HA 1.001 5.527 4.527 -0.002 0.000 0.310 127 F C -0.151 175.970 175.800 0.535 0.000 1.082 127 F CA -1.019 57.123 58.000 0.237 0.000 0.929 127 F CB 1.132 40.264 39.000 0.219 0.000 1.254 127 F HN 0.783 nan 8.300 nan 0.000 0.455 128 G N -0.172 109.116 108.800 0.813 0.000 3.086 128 G HA2 0.900 4.858 3.960 -0.002 0.000 0.282 128 G HA3 0.900 4.858 3.960 -0.002 0.000 0.282 128 G C -2.106 173.049 174.900 0.424 0.000 1.343 128 G CA -0.656 44.817 45.100 0.622 0.000 0.895 128 G HN 1.268 nan 8.290 nan 0.000 0.557 129 A N -1.995 121.012 122.820 0.312 0.000 2.587 129 A HA 0.779 5.098 4.320 -0.002 0.000 0.293 129 A C 0.309 177.991 177.584 0.163 0.000 1.087 129 A CA 0.331 52.471 52.037 0.172 0.000 0.692 129 A CB 1.359 20.461 19.000 0.170 0.000 1.291 129 A HN 1.969 nan 8.150 nan 0.000 0.407 130 A N 0.184 123.047 122.820 0.072 0.000 2.307 130 A HA 0.514 4.833 4.320 -0.002 0.000 0.218 130 A C 0.931 178.547 177.584 0.053 0.000 1.228 130 A CA 0.986 53.068 52.037 0.075 0.000 0.857 130 A CB -0.345 18.677 19.000 0.037 0.000 0.897 130 A HN 1.373 nan 8.150 nan 0.000 0.495 131 S N -0.499 115.237 115.700 0.060 0.000 2.454 131 S HA 0.358 4.826 4.470 -0.002 0.000 0.306 131 S C 0.628 175.316 174.600 0.148 0.000 1.100 131 S CA -0.558 57.697 58.200 0.092 0.000 1.087 131 S CB 0.848 64.102 63.200 0.091 0.000 1.019 131 S HN 0.329 nan 8.310 nan 0.000 0.480 132 E N 3.709 123.975 120.200 0.111 0.000 2.072 132 E HA -0.052 4.297 4.350 -0.002 0.000 0.190 132 E C 1.735 178.388 176.600 0.088 0.000 0.982 132 E CA 1.025 57.480 56.400 0.091 0.000 0.803 132 E CB -0.159 29.575 29.700 0.057 0.000 0.755 132 E HN 0.720 nan 8.360 nan 0.000 0.453 133 L N -0.099 121.183 121.223 0.098 0.000 2.093 133 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 133 L C 2.459 179.356 176.870 0.046 0.000 1.085 133 L CA 0.879 55.747 54.840 0.047 0.000 0.755 133 L CB -0.366 41.740 42.059 0.077 0.000 0.904 133 L HN 0.062 nan 8.230 nan 0.000 0.435 134 F N 0.632 120.625 119.950 0.072 0.000 2.163 134 F HA -0.189 4.336 4.527 -0.002 0.000 0.297 134 F C 2.465 178.282 175.800 0.029 0.000 1.094 134 F CA 1.751 59.820 58.000 0.115 0.000 1.290 134 F CB -0.189 38.866 39.000 0.092 0.000 1.017 134 F HN -0.079 nan 8.300 nan 0.000 0.483 135 T N 0.413 115.107 114.554 0.232 0.000 2.777 135 T HA -0.163 4.185 4.350 -0.002 0.000 0.266 135 T C 1.927 176.627 174.700 0.000 0.000 1.040 135 T CA 1.513 63.692 62.100 0.131 0.000 1.141 135 T CB -0.211 68.742 68.868 0.141 0.000 0.868 135 T HN 0.208 nan 8.240 nan 0.000 0.444 136 K N 0.676 121.063 120.400 -0.022 0.000 2.148 136 K HA -0.001 4.317 4.320 -0.002 0.000 0.204 136 K C 2.322 178.843 176.600 -0.131 0.000 1.050 136 K CA 0.816 57.063 56.287 -0.067 0.000 0.942 136 K CB -0.076 32.388 32.500 -0.060 0.000 0.724 136 K HN 0.048 nan 8.250 nan 0.000 0.446 137 K N 1.144 121.422 120.400 -0.202 0.000 2.211 137 K HA -0.085 4.233 4.320 -0.002 0.000 0.203 137 K C 0.970 177.426 176.600 -0.239 0.000 1.050 137 K CA 1.379 57.491 56.287 -0.291 0.000 0.945 137 K CB 0.116 32.313 32.500 -0.505 0.000 0.732 137 K HN 0.135 nan 8.250 nan 0.000 0.451 138 N N -1.220 117.345 118.700 -0.224 0.000 2.332 138 N HA 0.180 4.919 4.740 -0.002 0.000 0.190 138 N C 0.668 176.103 175.510 -0.126 0.000 1.117 138 N CA 0.682 53.620 53.050 -0.186 0.000 0.883 138 N CB 0.730 39.084 38.487 -0.222 0.000 1.089 138 N HN 0.255 nan 8.380 nan 0.000 0.480 139 I N -4.106 116.412 120.570 -0.088 0.000 4.026 139 I HA 0.372 4.540 4.170 -0.002 0.000 0.324 139 I C -0.995 175.084 176.117 -0.063 0.000 1.474 139 I CA -0.432 60.828 61.300 -0.066 0.000 1.107 139 I CB -0.235 37.757 38.000 -0.014 0.000 1.345 139 I HN -0.101 nan 8.210 nan 0.000 0.531 140 N N 2.217 120.873 118.700 -0.072 0.000 2.714 140 N HA -0.178 4.561 4.740 -0.002 0.000 0.253 140 N C -0.348 175.137 175.510 -0.042 0.000 1.024 140 N CA 0.823 53.836 53.050 -0.060 0.000 0.726 140 N CB -0.986 37.464 38.487 -0.061 0.000 0.908 140 N HN 0.833 nan 8.380 nan 0.000 0.542 141 C N -2.630 116.650 119.300 -0.033 0.000 3.303 141 C HA 0.639 5.098 4.460 -0.002 0.000 0.340 141 C C 0.795 175.782 174.990 -0.005 0.000 1.274 141 C CA -0.649 58.356 59.018 -0.022 0.000 1.234 141 C CB 1.017 28.739 27.740 -0.030 0.000 1.532 141 C HN 0.398 nan 8.230 nan 0.000 0.483 142 S N 1.128 116.831 115.700 0.005 0.000 2.634 142 S HA 0.372 4.841 4.470 -0.002 0.000 0.254 142 S C 1.042 175.675 174.600 0.055 0.000 1.299 142 S CA -0.134 58.082 58.200 0.026 0.000 0.974 142 S CB 0.119 63.331 63.200 0.020 0.000 1.001 142 S HN 0.779 nan 8.310 nan 0.000 0.584 143 I N 0.251 120.875 120.570 0.090 0.000 2.286 143 I HA -0.103 4.066 4.170 -0.002 0.000 0.245 143 I C 2.844 179.115 176.117 0.257 0.000 1.104 143 I CA 1.702 63.107 61.300 0.175 0.000 1.397 143 I CB -0.591 37.521 38.000 0.185 0.000 1.072 143 I HN 0.753 nan 8.210 nan 0.000 0.417 144 E N 1.581 121.853 120.200 0.120 0.000 2.118 144 E HA -0.241 4.108 4.350 -0.002 0.000 0.195 144 E C 1.909 178.571 176.600 0.104 0.000 0.992 144 E CA 1.588 58.028 56.400 0.066 0.000 0.804 144 E CB -0.017 29.674 29.700 -0.015 0.000 0.741 144 E HN 0.457 nan 8.360 nan 0.000 0.458 145 E N -0.383 119.852 120.200 0.058 0.000 2.072 145 E HA -0.115 4.233 4.350 -0.002 0.000 0.190 145 E C 2.024 178.594 176.600 -0.049 0.000 0.982 145 E CA 1.135 57.539 56.400 0.006 0.000 0.803 145 E CB -0.151 29.541 29.700 -0.014 0.000 0.755 145 E HN 0.373 nan 8.360 nan 0.000 0.453 146 S N 0.441 116.093 115.700 -0.079 0.000 2.462 146 S HA -0.158 4.311 4.470 -0.002 0.000 0.243 146 S C 1.548 175.714 174.600 -0.725 0.000 1.003 146 S CA 0.827 58.825 58.200 -0.337 0.000 0.970 146 S CB -0.425 62.610 63.200 -0.275 0.000 0.762 146 S HN 0.144 nan 8.310 nan 0.000 0.510 147 F N 1.573 121.291 119.950 -0.386 0.000 2.664 147 F HA 0.263 4.789 4.527 -0.002 0.000 0.296 147 F C 2.676 178.360 175.800 -0.194 0.000 1.125 147 F CA 0.182 58.002 58.000 -0.300 0.000 1.444 147 F CB -0.305 38.617 39.000 -0.130 0.000 1.114 147 F HN 0.223 nan 8.300 nan 0.000 0.576 148 Q N 0.103 119.875 119.800 -0.047 0.000 2.079 148 Q HA -0.139 4.200 4.340 -0.002 0.000 0.200 148 Q C 2.043 178.005 176.000 -0.063 0.000 0.974 148 Q CA 1.181 56.969 55.803 -0.025 0.000 0.840 148 Q CB -0.147 28.572 28.738 -0.031 0.000 0.898 148 Q HN 0.345 nan 8.270 nan 0.000 0.430 149 R N -0.496 119.888 120.500 -0.193 0.000 2.293 149 R HA -0.081 4.258 4.340 -0.002 0.000 0.219 149 R C 1.588 177.885 176.300 -0.005 0.000 1.091 149 R CA 0.944 56.949 56.100 -0.158 0.000 1.004 149 R CB -0.027 30.115 30.300 -0.263 0.000 0.865 149 R HN 0.298 nan 8.270 nan 0.000 0.469 150 F N 0.078 120.007 119.950 -0.036 0.000 2.317 150 F HA -0.015 4.511 4.527 -0.002 0.000 0.290 150 F C 1.876 177.656 175.800 -0.033 0.000 1.075 150 F CA -0.343 57.635 58.000 -0.038 0.000 1.380 150 F CB 0.083 39.072 39.000 -0.019 0.000 1.093 150 F HN -0.064 nan 8.300 nan 0.000 0.524 151 D N 1.286 121.798 120.400 0.188 0.000 2.157 151 D HA -0.268 4.370 4.640 -0.002 0.000 0.191 151 D C 2.237 178.547 176.300 0.016 0.000 1.004 151 D CA 1.634 55.689 54.000 0.090 0.000 0.854 151 D CB -0.567 40.270 40.800 0.062 0.000 0.936 151 D HN 0.273 nan 8.370 nan 0.000 0.446 152 A N 1.101 123.921 122.820 0.001 0.000 1.859 152 A HA -0.218 4.100 4.320 -0.002 0.000 0.217 152 A C 2.465 179.949 177.584 -0.167 0.000 1.198 152 A CA 1.516 53.518 52.037 -0.058 0.000 0.629 152 A CB -0.949 18.029 19.000 -0.038 0.000 0.830 152 A HN 0.212 nan 8.150 nan 0.000 0.446 153 I N -0.481 119.974 120.570 -0.191 0.000 2.069 153 I HA -0.312 3.857 4.170 -0.002 0.000 0.237 153 I C 2.478 178.325 176.117 -0.451 0.000 1.053 153 I CA 1.682 62.702 61.300 -0.466 0.000 1.311 153 I CB -0.538 37.307 38.000 -0.259 0.000 1.030 153 I HN 0.307 nan 8.210 nan 0.000 0.398 154 L N 0.542 121.655 121.223 -0.184 0.000 2.129 154 L HA -0.282 4.057 4.340 -0.002 0.000 0.212 154 L C 2.617 179.427 176.870 -0.099 0.000 1.087 154 L CA 1.536 56.316 54.840 -0.100 0.000 0.757 154 L CB -0.588 41.471 42.059 -0.002 0.000 0.896 154 L HN 0.296 nan 8.230 nan 0.000 0.434 155 K N 0.141 120.476 120.400 -0.108 0.000 2.103 155 K HA -0.133 4.186 4.320 -0.002 0.000 0.204 155 K C 2.080 178.622 176.600 -0.096 0.000 1.052 155 K CA 1.149 57.391 56.287 -0.075 0.000 0.945 155 K CB -0.008 32.458 32.500 -0.056 0.000 0.722 155 K HN 0.272 nan 8.250 nan 0.000 0.443 156 A N 0.763 123.456 122.820 -0.212 0.000 1.970 156 A HA 0.067 4.386 4.320 -0.002 0.000 0.216 156 A C 2.217 179.785 177.584 -0.026 0.000 1.170 156 A CA 1.288 53.215 52.037 -0.182 0.000 0.645 156 A CB -0.456 18.294 19.000 -0.417 0.000 0.816 156 A HN 0.434 nan 8.150 nan 0.000 0.447 157 A N -0.597 122.152 122.820 -0.117 0.000 1.898 157 A HA -0.164 4.154 4.320 -0.002 0.000 0.216 157 A C 2.057 179.707 177.584 0.111 0.000 1.181 157 A CA 1.748 53.887 52.037 0.170 0.000 0.620 157 A CB -0.483 18.581 19.000 0.105 0.000 0.819 157 A HN 0.505 nan 8.150 nan 0.000 0.442 158 Q N -0.163 119.659 119.800 0.038 0.000 2.291 158 Q HA -0.055 4.284 4.340 -0.002 0.000 0.206 158 Q C 2.313 178.333 176.000 0.034 0.000 0.976 158 Q CA 1.586 57.406 55.803 0.028 0.000 0.875 158 Q CB -0.107 28.635 28.738 0.007 0.000 0.927 158 Q HN 0.653 nan 8.270 nan 0.000 0.450 159 S N -0.149 115.578 115.700 0.045 0.000 2.348 159 S HA 0.019 4.488 4.470 -0.002 0.000 0.219 159 S C 1.615 176.247 174.600 0.053 0.000 1.033 159 S CA 0.812 59.038 58.200 0.043 0.000 0.974 159 S CB -0.082 63.144 63.200 0.044 0.000 0.868 159 S HN 0.458 nan 8.310 nan 0.000 0.459 160 A N 1.108 123.981 122.820 0.088 0.000 2.291 160 A HA 0.256 4.575 4.320 -0.002 0.000 0.220 160 A C 0.327 177.938 177.584 0.045 0.000 1.262 160 A CA -0.221 51.855 52.037 0.066 0.000 0.867 160 A CB -1.050 17.998 19.000 0.081 0.000 0.888 160 A HN 0.640 nan 8.150 nan 0.000 0.487 161 N N -0.595 118.131 118.700 0.043 0.000 2.688 161 N HA -0.147 4.591 4.740 -0.002 0.000 0.258 161 N C -1.007 174.517 175.510 0.023 0.000 1.016 161 N CA 0.414 53.478 53.050 0.024 0.000 0.747 161 N CB -0.823 37.668 38.487 0.006 0.000 0.895 161 N HN 0.574 nan 8.380 nan 0.000 0.543 162 I N 0.952 121.558 120.570 0.059 0.000 2.389 162 I HA 0.183 4.351 4.170 -0.002 0.000 0.288 162 I C 0.621 176.782 176.117 0.073 0.000 0.999 162 I CA -0.713 60.625 61.300 0.063 0.000 1.129 162 I CB 1.684 39.755 38.000 0.117 0.000 1.288 162 I HN 0.136 nan 8.210 nan 0.000 0.444 163 S N 5.899 121.614 115.700 0.025 0.000 2.580 163 S HA 0.597 5.065 4.470 -0.002 0.000 0.274 163 S C -0.396 174.293 174.600 0.149 0.000 1.329 163 S CA -0.606 57.614 58.200 0.033 0.000 1.036 163 S CB 1.530 64.621 63.200 -0.181 0.000 0.919 163 S HN 0.335 nan 8.310 nan 0.000 0.515 164 V N 2.946 122.995 119.914 0.225 0.000 2.540 164 V HA 0.582 4.701 4.120 -0.002 0.000 0.302 164 V C 0.151 176.318 176.094 0.121 0.000 1.035 164 V CA -0.859 61.534 62.300 0.155 0.000 0.873 164 V CB 1.539 33.399 31.823 0.063 0.000 0.992 164 V HN 0.993 nan 8.190 nan 0.000 0.428 165 R N 2.116 122.601 120.500 -0.025 0.000 2.589 165 R HA 0.743 5.082 4.340 -0.002 0.000 0.293 165 R C -0.046 176.022 176.300 -0.385 0.000 0.963 165 R CA -0.293 55.644 56.100 -0.273 0.000 0.905 165 R CB 1.877 32.029 30.300 -0.247 0.000 1.144 165 R HN 0.933 nan 8.270 nan 0.000 0.459 166 G N 2.073 110.547 108.800 -0.544 0.000 2.420 166 G HA2 0.443 4.402 3.960 -0.002 0.000 0.331 166 G HA3 0.443 4.402 3.960 -0.002 0.000 0.331 166 G C -1.835 172.655 174.900 -0.684 0.000 1.168 166 G CA -0.284 44.310 45.100 -0.842 0.000 0.936 166 G HN 0.423 nan 8.290 nan 0.000 0.479 167 Y N 0.351 120.328 120.300 -0.538 0.000 2.393 167 Y HA 0.525 5.074 4.550 -0.002 0.000 0.341 167 Y C -0.175 175.674 175.900 -0.084 0.000 0.988 167 Y CA -0.793 57.189 58.100 -0.197 0.000 1.078 167 Y CB 2.798 41.261 38.460 0.005 0.000 1.203 167 Y HN 0.318 nan 8.280 nan 0.000 0.453 168 V N 4.103 124.139 119.914 0.202 0.000 2.357 168 V HA 0.329 4.448 4.120 -0.002 0.000 0.281 168 V C -0.440 175.690 176.094 0.060 0.000 1.015 168 V CA -0.895 61.540 62.300 0.224 0.000 0.827 168 V CB 1.065 33.027 31.823 0.232 0.000 1.018 168 V HN 0.845 nan 8.190 nan 0.000 0.432 169 S N 1.997 117.675 115.700 -0.037 0.000 2.669 169 S HA 0.422 4.891 4.470 -0.002 0.000 0.270 169 S C 0.643 175.042 174.600 -0.334 0.000 1.225 169 S CA -0.128 57.912 58.200 -0.267 0.000 0.991 169 S CB 1.145 64.089 63.200 -0.427 0.000 0.987 169 S HN 1.125 nan 8.310 nan 0.000 0.552 170 C N -0.560 118.478 119.300 -0.436 0.000 4.497 170 C HA -0.129 4.330 4.460 -0.002 0.000 0.292 170 C C 1.848 176.716 174.990 -0.203 0.000 1.366 170 C CA 0.159 58.951 59.018 -0.377 0.000 1.987 170 C CB -3.020 24.455 27.740 -0.441 0.000 1.241 170 C HN 1.094 nan 8.230 nan 0.000 0.788 171 A N -0.745 121.979 122.820 -0.160 0.000 2.014 171 A HA 0.195 4.514 4.320 -0.002 0.000 0.218 171 A C 1.491 179.025 177.584 -0.084 0.000 1.163 171 A CA 1.598 53.583 52.037 -0.087 0.000 0.652 171 A CB -0.098 18.868 19.000 -0.056 0.000 0.808 171 A HN 0.770 nan 8.150 nan 0.000 0.449 172 L N -1.076 120.080 121.223 -0.111 0.000 3.066 172 L HA 0.455 4.794 4.340 -0.002 0.000 0.265 172 L C 0.540 177.342 176.870 -0.112 0.000 1.232 172 L CA 0.205 54.987 54.840 -0.096 0.000 1.031 172 L CB 0.070 42.076 42.059 -0.088 0.000 1.379 172 L HN 0.453 nan 8.230 nan 0.000 0.563 173 G N -0.118 108.606 108.800 -0.127 0.000 2.351 173 G HA2 -0.000 3.958 3.960 -0.002 0.000 0.472 173 G HA3 -0.000 3.958 3.960 -0.002 0.000 0.472 173 G C -1.636 173.161 174.900 -0.172 0.000 1.570 173 G CA -0.699 44.324 45.100 -0.129 0.000 0.921 173 G HN -0.019 nan 8.290 nan 0.000 0.674 174 C N 4.486 123.701 119.300 -0.142 0.000 2.382 174 C HA 0.869 5.328 4.460 -0.002 0.000 0.327 174 C C -0.719 174.171 174.990 -0.166 0.000 1.250 174 C CA -1.715 57.201 59.018 -0.170 0.000 1.707 174 C CB 1.612 29.314 27.740 -0.064 0.000 2.272 174 C HN 0.671 nan 8.230 nan 0.000 0.506 175 P HA -0.052 nan 4.420 nan 0.000 0.230 175 P C 0.289 177.343 177.300 -0.411 0.000 1.158 175 P CA 1.522 64.400 63.100 -0.370 0.000 0.769 175 P CB 0.025 31.420 31.700 -0.508 0.000 0.807 176 Y N -0.069 120.270 120.300 0.064 0.000 2.594 176 Y HA 0.210 4.759 4.550 -0.002 0.000 0.283 176 Y C 2.537 178.459 175.900 0.037 0.000 1.140 176 Y CA 0.009 58.146 58.100 0.062 0.000 1.261 176 Y CB -0.183 38.324 38.460 0.078 0.000 1.358 176 Y HN -0.137 nan 8.280 nan 0.000 0.513 177 E N 0.290 120.596 120.200 0.176 0.000 2.318 177 E HA 0.198 4.547 4.350 -0.002 0.000 0.193 177 E C 1.304 177.928 176.600 0.041 0.000 0.998 177 E CA 0.581 57.039 56.400 0.097 0.000 0.859 177 E CB 0.235 29.983 29.700 0.080 0.000 0.812 177 E HN 0.518 nan 8.360 nan 0.000 0.492 178 G N 2.017 110.823 108.800 0.010 0.000 2.554 178 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.253 178 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.253 178 G C -0.425 174.452 174.900 -0.037 0.000 1.172 178 G CA -0.212 44.875 45.100 -0.020 0.000 0.950 178 G HN 0.145 nan 8.290 nan 0.000 0.557 179 K N 0.619 121.000 120.400 -0.032 0.000 2.414 179 K HA 0.433 4.752 4.320 -0.002 0.000 0.272 179 K C -0.094 176.489 176.600 -0.029 0.000 0.993 179 K CA 0.121 56.385 56.287 -0.038 0.000 0.964 179 K CB 0.636 33.117 32.500 -0.031 0.000 0.925 179 K HN 0.322 nan 8.250 nan 0.000 0.487 180 I N 1.582 122.129 120.570 -0.037 0.000 2.436 180 I HA 0.050 4.219 4.170 -0.002 0.000 0.289 180 I C 0.373 176.476 176.117 -0.023 0.000 1.010 180 I CA -0.455 60.828 61.300 -0.029 0.000 1.098 180 I CB 1.587 39.561 38.000 -0.044 0.000 1.266 180 I HN 0.579 nan 8.210 nan 0.000 0.434 181 S N 7.642 123.335 115.700 -0.012 0.000 2.533 181 S HA 0.191 4.660 4.470 -0.002 0.000 0.282 181 S C -1.488 173.107 174.600 -0.009 0.000 1.304 181 S CA -0.620 57.574 58.200 -0.010 0.000 1.063 181 S CB 0.840 64.037 63.200 -0.005 0.000 0.881 181 S HN 0.375 nan 8.310 nan 0.000 0.493 182 P HA -0.074 nan 4.420 nan 0.000 0.215 182 P C 1.386 178.684 177.300 -0.004 0.000 1.153 182 P CA 1.650 64.745 63.100 -0.009 0.000 0.853 182 P CB -0.038 31.655 31.700 -0.011 0.000 0.788 183 A N -0.450 122.367 122.820 -0.004 0.000 1.940 183 A HA -0.241 4.078 4.320 -0.002 0.000 0.219 183 A C 2.252 179.837 177.584 0.001 0.000 1.176 183 A CA 2.071 54.106 52.037 -0.003 0.000 0.631 183 A CB -1.044 17.953 19.000 -0.005 0.000 0.814 183 A HN 0.048 nan 8.150 nan 0.000 0.446 184 K N -0.113 120.289 120.400 0.004 0.000 2.057 184 K HA -0.030 4.288 4.320 -0.002 0.000 0.206 184 K C 1.675 178.291 176.600 0.027 0.000 1.050 184 K CA 1.730 58.024 56.287 0.012 0.000 0.935 184 K CB -0.668 31.840 32.500 0.013 0.000 0.715 184 K HN 0.199 nan 8.250 nan 0.000 0.439 185 V N 0.977 120.906 119.914 0.025 0.000 2.343 185 V HA -0.212 3.907 4.120 -0.002 0.000 0.247 185 V C 2.347 178.472 176.094 0.052 0.000 1.051 185 V CA 1.909 64.234 62.300 0.042 0.000 1.036 185 V CB -0.952 30.884 31.823 0.021 0.000 0.654 185 V HN 0.446 nan 8.190 nan 0.000 0.451 186 A N -0.217 122.619 122.820 0.027 0.000 1.902 186 A HA -0.246 4.073 4.320 -0.002 0.000 0.217 186 A C 2.180 179.781 177.584 0.028 0.000 1.181 186 A CA 1.904 53.955 52.037 0.022 0.000 0.623 186 A CB -0.452 18.550 19.000 0.004 0.000 0.818 186 A HN 0.632 nan 8.150 nan 0.000 0.443 187 E N -0.376 119.833 120.200 0.014 0.000 2.051 187 E HA -0.140 4.209 4.350 -0.002 0.000 0.192 187 E C 2.012 178.601 176.600 -0.018 0.000 0.991 187 E CA 1.454 57.846 56.400 -0.012 0.000 0.799 187 E CB -0.315 29.368 29.700 -0.029 0.000 0.748 187 E HN 0.413 nan 8.360 nan 0.000 0.449 188 V N 1.192 121.128 119.914 0.037 0.000 2.358 188 V HA -0.234 3.885 4.120 -0.002 0.000 0.246 188 V C 2.324 178.556 176.094 0.230 0.000 1.047 188 V CA 2.111 64.475 62.300 0.107 0.000 1.035 188 V CB -0.760 31.205 31.823 0.236 0.000 0.658 188 V HN 0.325 nan 8.190 nan 0.000 0.452 189 T N -0.080 114.615 114.554 0.235 0.000 2.746 189 T HA -0.239 4.110 4.350 -0.002 0.000 0.267 189 T C 1.999 176.847 174.700 0.246 0.000 1.039 189 T CA 1.899 64.168 62.100 0.280 0.000 1.142 189 T CB -0.257 68.697 68.868 0.142 0.000 0.866 189 T HN 0.354 nan 8.240 nan 0.000 0.444 190 K N 1.623 122.106 120.400 0.137 0.000 2.097 190 K HA -0.072 4.247 4.320 -0.002 0.000 0.206 190 K C 2.116 178.809 176.600 0.154 0.000 1.049 190 K CA 1.486 57.852 56.287 0.132 0.000 0.933 190 K CB -0.255 32.280 32.500 0.058 0.000 0.717 190 K HN 0.121 nan 8.250 nan 0.000 0.442 191 K N -0.208 120.220 120.400 0.047 0.000 2.025 191 K HA -0.015 4.304 4.320 -0.002 0.000 0.207 191 K C 1.866 178.552 176.600 0.144 0.000 1.049 191 K CA 1.676 57.917 56.287 -0.076 0.000 0.933 191 K CB -0.637 31.542 32.500 -0.535 0.000 0.714 191 K HN 0.209 nan 8.250 nan 0.000 0.438 192 F N -0.574 119.566 119.950 0.317 0.000 2.091 192 F HA -0.265 4.261 4.527 -0.002 0.000 0.299 192 F C 2.232 178.153 175.800 0.202 0.000 1.103 192 F CA 1.670 59.861 58.000 0.320 0.000 1.228 192 F CB -0.412 38.741 39.000 0.255 0.000 0.984 192 F HN 0.146 nan 8.300 nan 0.000 0.477 193 Y N 0.606 121.073 120.300 0.278 0.000 2.181 193 Y HA -0.316 4.232 4.550 -0.002 0.000 0.288 193 Y C 2.746 178.714 175.900 0.113 0.000 1.146 193 Y CA 1.615 59.803 58.100 0.145 0.000 1.164 193 Y CB -0.429 38.089 38.460 0.097 0.000 0.982 193 Y HN 0.086 nan 8.280 nan 0.000 0.515 194 S N -0.376 115.400 115.700 0.126 0.000 2.447 194 S HA -0.191 4.278 4.470 -0.002 0.000 0.233 194 S C 1.770 176.368 174.600 -0.003 0.000 1.006 194 S CA 1.274 59.479 58.200 0.008 0.000 0.957 194 S CB -0.533 62.696 63.200 0.049 0.000 0.773 194 S HN 0.596 nan 8.310 nan 0.000 0.507 195 M N 0.466 120.109 119.600 0.072 0.000 2.558 195 M HA 0.225 4.704 4.480 -0.002 0.000 0.255 195 M C 1.675 178.007 176.300 0.053 0.000 1.113 195 M CA 0.892 56.247 55.300 0.092 0.000 1.097 195 M CB 0.243 32.965 32.600 0.203 0.000 1.426 195 M HN 0.691 nan 8.290 nan 0.000 0.488 196 G N -0.797 108.007 108.800 0.005 0.000 2.318 196 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.172 196 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.172 196 G C -0.064 174.846 174.900 0.017 0.000 1.002 196 G CA -0.739 44.351 45.100 -0.017 0.000 0.697 196 G HN 0.368 nan 8.290 nan 0.000 0.483 197 C N 2.230 121.562 119.300 0.053 0.000 2.648 197 C HA 0.412 4.871 4.460 -0.002 0.000 0.415 197 C C 1.855 176.889 174.990 0.073 0.000 1.366 197 C CA 0.595 59.641 59.018 0.047 0.000 1.756 197 C CB -1.230 26.510 27.740 -0.000 0.000 2.549 197 C HN 0.570 nan 8.230 nan 0.000 0.597 198 Y N 0.559 120.873 120.300 0.024 0.000 2.519 198 Y HA 0.259 4.808 4.550 -0.002 0.000 0.287 198 Y C 0.653 176.624 175.900 0.117 0.000 1.128 198 Y CA 0.409 58.549 58.100 0.067 0.000 1.282 198 Y CB -0.120 38.356 38.460 0.027 0.000 1.027 198 Y HN 0.741 nan 8.280 nan 0.000 0.551 199 E N 0.337 120.121 120.200 -0.693 0.000 2.352 199 E HA 0.543 4.892 4.350 -0.002 0.000 0.280 199 E C -2.125 174.224 176.600 -0.419 0.000 0.930 199 E CA -0.931 55.122 56.400 -0.579 0.000 0.765 199 E CB 1.632 30.765 29.700 -0.945 0.000 1.219 199 E HN 0.135 nan 8.360 nan 0.000 0.434 200 I N 2.166 122.581 120.570 -0.258 0.000 2.466 200 I HA 0.268 4.437 4.170 -0.002 0.000 0.289 200 I C -0.335 175.663 176.117 -0.199 0.000 1.026 200 I CA -0.427 60.729 61.300 -0.240 0.000 1.078 200 I CB 2.042 39.986 38.000 -0.093 0.000 1.249 200 I HN 0.284 nan 8.210 nan 0.000 0.429 201 S N 6.462 122.014 115.700 -0.247 0.000 2.422 201 S HA 0.643 5.111 4.470 -0.002 0.000 0.298 201 S C -0.495 174.112 174.600 0.012 0.000 1.118 201 S CA -0.536 57.584 58.200 -0.132 0.000 1.083 201 S CB 0.118 63.150 63.200 -0.281 0.000 0.971 201 S HN 0.446 nan 8.310 nan 0.000 0.478 202 L N 5.005 126.246 121.223 0.029 0.000 2.260 202 L HA 0.536 4.875 4.340 -0.002 0.000 0.289 202 L C 0.910 177.800 176.870 0.032 0.000 1.057 202 L CA -0.511 54.348 54.840 0.031 0.000 0.811 202 L CB 0.958 43.024 42.059 0.012 0.000 1.184 202 L HN 0.694 nan 8.230 nan 0.000 0.429 203 G N 0.923 109.704 108.800 -0.031 0.000 2.416 203 G HA2 0.289 4.248 3.960 -0.002 0.000 0.324 203 G HA3 0.289 4.248 3.960 -0.002 0.000 0.324 203 G C -0.961 173.800 174.900 -0.231 0.000 1.194 203 G CA -0.315 44.692 45.100 -0.156 0.000 0.922 203 G HN 0.528 nan 8.290 nan 0.000 0.467 204 D N 2.188 122.454 120.400 -0.222 0.000 2.522 204 D HA 0.173 4.812 4.640 -0.002 0.000 0.218 204 D C 1.773 177.794 176.300 -0.465 0.000 1.149 204 D CA -0.321 53.535 54.000 -0.240 0.000 0.981 204 D CB 0.271 41.000 40.800 -0.118 0.000 1.041 204 D HN 0.197 nan 8.370 nan 0.000 0.518 205 T N 2.475 116.724 114.554 -0.507 0.000 2.680 205 T HA -0.213 4.136 4.350 -0.002 0.000 0.268 205 T C 1.703 176.196 174.700 -0.344 0.000 1.033 205 T CA 1.641 63.403 62.100 -0.563 0.000 1.152 205 T CB -0.136 68.436 68.868 -0.493 0.000 0.859 205 T HN 0.695 nan 8.240 nan 0.000 0.452 206 I N -2.044 118.416 120.570 -0.183 0.000 4.018 206 I HA 0.558 4.726 4.170 -0.002 0.000 0.337 206 I C 1.408 177.609 176.117 0.139 0.000 1.327 206 I CA -0.017 61.306 61.300 0.038 0.000 1.100 206 I CB -0.342 37.669 38.000 0.018 0.000 1.025 206 I HN 0.274 nan 8.210 nan 0.000 0.396 207 G N 2.692 111.521 108.800 0.047 0.000 2.225 207 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.267 207 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.267 207 G C 0.788 175.744 174.900 0.093 0.000 1.024 207 G CA 0.704 45.886 45.100 0.137 0.000 0.784 207 G HN 0.754 nan 8.290 nan 0.000 0.507 208 V N -2.059 117.793 119.914 -0.103 0.000 3.541 208 V HA 0.551 4.670 4.120 -0.002 0.000 0.267 208 V C 1.587 177.533 176.094 -0.246 0.000 1.213 208 V CA 0.800 62.865 62.300 -0.391 0.000 1.149 208 V CB -0.339 31.235 31.823 -0.416 0.000 0.822 208 V HN 1.059 nan 8.190 nan 0.000 0.462 209 G N 1.411 110.131 108.800 -0.132 0.000 2.544 209 G HA2 0.474 4.433 3.960 -0.002 0.000 0.242 209 G HA3 0.474 4.433 3.960 -0.002 0.000 0.242 209 G C 0.035 174.895 174.900 -0.066 0.000 1.247 209 G CA 0.681 45.725 45.100 -0.094 0.000 0.840 209 G HN 0.731 nan 8.290 nan 0.000 0.578 210 T N -0.419 114.102 114.554 -0.055 0.000 2.916 210 T HA 0.556 4.905 4.350 -0.002 0.000 0.292 210 T C -2.027 172.659 174.700 -0.022 0.000 1.064 210 T CA -1.612 60.468 62.100 -0.034 0.000 1.011 210 T CB 2.287 71.132 68.868 -0.039 0.000 1.152 210 T HN 0.146 nan 8.240 nan 0.000 0.510 211 P HA -0.134 nan 4.420 nan 0.000 0.217 211 P C 1.800 179.093 177.300 -0.012 0.000 1.158 211 P CA 1.863 64.959 63.100 -0.008 0.000 0.887 211 P CB -0.402 31.296 31.700 -0.002 0.000 0.792 212 G N -0.242 108.549 108.800 -0.015 0.000 2.433 212 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.216 212 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.216 212 G C 1.400 176.289 174.900 -0.020 0.000 1.186 212 G CA 0.680 45.770 45.100 -0.016 0.000 0.779 212 G HN 0.130 nan 8.290 nan 0.000 0.543 213 I N 0.701 121.255 120.570 -0.026 0.000 2.208 213 I HA -0.140 4.029 4.170 -0.002 0.000 0.245 213 I C 2.609 178.709 176.117 -0.028 0.000 1.097 213 I CA 1.313 62.594 61.300 -0.031 0.000 1.363 213 I CB -1.038 36.935 38.000 -0.044 0.000 1.051 213 I HN 0.231 nan 8.210 nan 0.000 0.413 214 M N 1.229 120.815 119.600 -0.024 0.000 2.086 214 M HA -0.217 4.262 4.480 -0.002 0.000 0.261 214 M C 2.245 178.536 176.300 -0.015 0.000 1.067 214 M CA 1.869 57.158 55.300 -0.018 0.000 1.116 214 M CB -0.644 31.949 32.600 -0.011 0.000 1.348 214 M HN 0.079 nan 8.290 nan 0.000 0.407 215 K N -0.330 120.062 120.400 -0.013 0.000 2.002 215 K HA -0.204 4.115 4.320 -0.002 0.000 0.209 215 K C 1.543 178.135 176.600 -0.013 0.000 1.048 215 K CA 2.020 58.300 56.287 -0.012 0.000 0.930 215 K CB -0.357 32.137 32.500 -0.010 0.000 0.714 215 K HN 0.391 nan 8.250 nan 0.000 0.438 216 D N 0.656 121.047 120.400 -0.015 0.000 2.144 216 D HA -0.211 4.428 4.640 -0.002 0.000 0.199 216 D C 1.872 178.162 176.300 -0.015 0.000 0.984 216 D CA 0.928 54.919 54.000 -0.015 0.000 0.834 216 D CB -0.144 40.646 40.800 -0.016 0.000 0.955 216 D HN 0.283 nan 8.370 nan 0.000 0.465 217 M N 0.623 120.212 119.600 -0.017 0.000 2.067 217 M HA -0.129 4.350 4.480 -0.002 0.000 0.260 217 M C 2.166 178.457 176.300 -0.014 0.000 1.069 217 M CA 1.170 56.461 55.300 -0.016 0.000 1.117 217 M CB -0.517 32.071 32.600 -0.020 0.000 1.334 217 M HN -0.004 nan 8.290 nan 0.000 0.407 218 L N -0.660 120.554 121.223 -0.015 0.000 2.046 218 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 218 L C 2.677 179.536 176.870 -0.018 0.000 1.077 218 L CA 1.448 56.278 54.840 -0.017 0.000 0.747 218 L CB -0.860 41.190 42.059 -0.015 0.000 0.896 218 L HN 0.392 nan 8.230 nan 0.000 0.432 219 S N -0.367 115.323 115.700 -0.016 0.000 2.370 219 S HA -0.207 4.261 4.470 -0.002 0.000 0.226 219 S C 2.103 176.693 174.600 -0.016 0.000 1.033 219 S CA 1.376 59.567 58.200 -0.016 0.000 1.011 219 S CB -0.072 63.120 63.200 -0.013 0.000 0.852 219 S HN 0.463 nan 8.310 nan 0.000 0.457 220 A N 0.547 123.359 122.820 -0.014 0.000 1.898 220 A HA 0.018 4.337 4.320 -0.002 0.000 0.216 220 A C 2.327 179.902 177.584 -0.015 0.000 1.181 220 A CA 1.650 53.679 52.037 -0.013 0.000 0.620 220 A CB -0.942 18.052 19.000 -0.010 0.000 0.819 220 A HN 0.437 nan 8.150 nan 0.000 0.442 221 V N -0.073 119.831 119.914 -0.017 0.000 2.343 221 V HA -0.306 3.812 4.120 -0.002 0.000 0.247 221 V C 2.605 178.675 176.094 -0.041 0.000 1.051 221 V CA 2.229 64.515 62.300 -0.022 0.000 1.036 221 V CB -0.701 31.110 31.823 -0.019 0.000 0.654 221 V HN 0.580 nan 8.190 nan 0.000 0.451 222 M N -0.698 118.878 119.600 -0.040 0.000 2.346 222 M HA -0.211 4.268 4.480 -0.002 0.000 0.263 222 M C 2.284 178.557 176.300 -0.045 0.000 1.064 222 M CA 1.448 56.719 55.300 -0.049 0.000 1.083 222 M CB -0.376 32.202 32.600 -0.036 0.000 1.399 222 M HN 0.355 nan 8.290 nan 0.000 0.435 223 Q N 0.151 119.932 119.800 -0.032 0.000 2.119 223 Q HA -0.118 4.220 4.340 -0.002 0.000 0.201 223 Q C 1.616 177.599 176.000 -0.028 0.000 0.972 223 Q CA 1.234 57.022 55.803 -0.024 0.000 0.847 223 Q CB -0.223 28.505 28.738 -0.016 0.000 0.903 223 Q HN 0.561 nan 8.270 nan 0.000 0.433 224 E N -0.215 119.964 120.200 -0.035 0.000 2.431 224 E HA 0.128 4.477 4.350 -0.002 0.000 0.200 224 E C -0.097 176.455 176.600 -0.080 0.000 0.995 224 E CA 0.076 56.456 56.400 -0.033 0.000 0.915 224 E CB 1.245 30.938 29.700 -0.012 0.000 0.930 224 E HN -0.009 nan 8.360 nan 0.000 0.496 225 V N 3.594 123.419 119.914 -0.148 0.000 2.638 225 V HA 0.240 4.359 4.120 -0.002 0.000 0.306 225 V C -2.420 173.503 176.094 -0.284 0.000 1.052 225 V CA -2.015 60.083 62.300 -0.338 0.000 0.885 225 V CB 2.222 33.812 31.823 -0.389 0.000 0.999 225 V HN -0.031 nan 8.190 nan 0.000 0.424 226 P HA 0.006 nan 4.420 nan 0.000 0.265 226 P C 0.730 177.945 177.300 -0.143 0.000 1.187 226 P CA -0.102 62.900 63.100 -0.163 0.000 0.766 226 P CB 1.079 32.721 31.700 -0.097 0.000 0.820 227 L N 4.079 125.254 121.223 -0.080 0.000 2.081 227 L HA -0.200 4.138 4.340 -0.002 0.000 0.212 227 L C 2.488 179.330 176.870 -0.047 0.000 1.080 227 L CA 2.336 57.140 54.840 -0.059 0.000 0.754 227 L CB -1.636 40.402 42.059 -0.035 0.000 0.893 227 L HN 0.521 nan 8.230 nan 0.000 0.433 228 A N -1.096 121.707 122.820 -0.028 0.000 2.015 228 A HA 0.018 4.337 4.320 -0.002 0.000 0.219 228 A C 2.126 179.707 177.584 -0.004 0.000 1.163 228 A CA 1.264 53.301 52.037 -0.001 0.000 0.646 228 A CB -0.780 18.237 19.000 0.028 0.000 0.806 228 A HN 0.449 nan 8.150 nan 0.000 0.448 229 A N -1.242 121.554 122.820 -0.040 0.000 2.302 229 A HA 0.514 4.832 4.320 -0.002 0.000 0.219 229 A C 0.096 177.615 177.584 -0.108 0.000 1.243 229 A CA 0.044 52.049 52.037 -0.053 0.000 0.856 229 A CB -0.277 18.693 19.000 -0.049 0.000 0.893 229 A HN 0.277 nan 8.150 nan 0.000 0.491 230 L N -0.465 120.704 121.223 -0.090 0.000 2.334 230 L HA 0.812 5.151 4.340 -0.002 0.000 0.276 230 L C 0.158 176.989 176.870 -0.065 0.000 1.014 230 L CA -0.681 54.108 54.840 -0.084 0.000 0.815 230 L CB 1.436 43.453 42.059 -0.070 0.000 1.268 230 L HN 0.195 nan 8.230 nan 0.000 0.428 231 A N 1.915 124.697 122.820 -0.063 0.000 2.498 231 A HA 0.821 5.140 4.320 -0.002 0.000 0.298 231 A C -1.442 176.143 177.584 0.002 0.000 1.075 231 A CA -0.592 51.423 52.037 -0.037 0.000 0.714 231 A CB 2.058 21.018 19.000 -0.066 0.000 1.299 231 A HN 0.529 nan 8.150 nan 0.000 0.407 232 V N 1.233 121.166 119.914 0.032 0.000 2.667 232 V HA 0.758 4.877 4.120 -0.002 0.000 0.308 232 V C -0.753 175.429 176.094 0.146 0.000 1.048 232 V CA -0.382 61.960 62.300 0.069 0.000 0.928 232 V CB 1.718 33.568 31.823 0.044 0.000 1.004 232 V HN 1.098 nan 8.190 nan 0.000 0.444 233 H N 5.119 124.219 119.070 0.051 0.000 3.108 233 H HA 0.555 5.109 4.556 -0.002 0.000 0.301 233 H C -1.292 174.075 175.328 0.066 0.000 1.139 233 H CA -0.603 55.503 56.048 0.097 0.000 1.552 233 H CB 0.814 30.684 29.762 0.179 0.000 1.663 233 H HN 0.859 nan 8.280 nan 0.000 0.517 234 C N 4.177 123.650 119.300 0.288 0.000 2.382 234 C HA 0.339 4.798 4.460 -0.002 0.000 0.327 234 C C 0.170 175.370 174.990 0.351 0.000 1.250 234 C CA -0.580 58.573 59.018 0.225 0.000 1.707 234 C CB 0.482 28.294 27.740 0.119 0.000 2.272 234 C HN 0.853 nan 8.230 nan 0.000 0.506 235 H N 0.581 119.732 119.070 0.135 0.000 2.487 235 H HA 0.136 4.691 4.556 -0.002 0.000 0.333 235 H C -0.274 175.108 175.328 0.090 0.000 1.114 235 H CA -0.248 55.866 56.048 0.110 0.000 1.310 235 H CB 1.391 31.217 29.762 0.106 0.000 1.462 235 H HN 0.607 nan 8.280 nan 0.000 0.516 236 D N 1.303 121.810 120.400 0.180 0.000 2.395 236 D HA 0.023 4.661 4.640 -0.002 0.000 0.226 236 D C 1.032 177.392 176.300 0.099 0.000 1.146 236 D CA 0.048 54.119 54.000 0.118 0.000 0.830 236 D CB 0.155 40.992 40.800 0.063 0.000 0.958 236 D HN 0.528 nan 8.370 nan 0.000 0.501 237 T N -0.538 114.098 114.554 0.136 0.000 2.721 237 T HA -0.232 4.117 4.350 -0.002 0.000 0.268 237 T C 1.007 175.654 174.700 -0.088 0.000 1.038 237 T CA 1.335 63.456 62.100 0.034 0.000 1.145 237 T CB -0.267 68.663 68.868 0.104 0.000 0.858 237 T HN 0.378 nan 8.240 nan 0.000 0.459 238 Y N 0.133 120.454 120.300 0.034 0.000 2.607 238 Y HA 0.441 4.990 4.550 -0.002 0.000 0.266 238 Y C 1.656 177.567 175.900 0.018 0.000 1.178 238 Y CA -0.342 57.771 58.100 0.021 0.000 1.226 238 Y CB 0.342 38.811 38.460 0.016 0.000 1.144 238 Y HN 0.302 nan 8.280 nan 0.000 0.528 239 G N 0.331 109.208 108.800 0.127 0.000 2.160 239 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.251 239 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.251 239 G C 0.840 175.790 174.900 0.085 0.000 1.008 239 G CA 0.423 45.573 45.100 0.083 0.000 0.724 239 G HN 0.351 nan 8.290 nan 0.000 0.514 240 Q N -0.957 118.906 119.800 0.104 0.000 2.247 240 Q HA 0.482 4.821 4.340 -0.002 0.000 0.211 240 Q C 2.554 178.594 176.000 0.066 0.000 0.861 240 Q CA 0.909 56.756 55.803 0.074 0.000 0.949 240 Q CB 0.100 28.876 28.738 0.063 0.000 1.115 240 Q HN 0.786 nan 8.270 nan 0.000 0.507 241 A N 1.477 124.345 122.820 0.080 0.000 1.869 241 A HA -0.217 4.101 4.320 -0.002 0.000 0.218 241 A C 2.059 179.677 177.584 0.057 0.000 1.203 241 A CA 1.666 53.750 52.037 0.078 0.000 0.638 241 A CB -0.679 18.375 19.000 0.089 0.000 0.831 241 A HN 0.323 nan 8.150 nan 0.000 0.450 242 L N -0.766 120.486 121.223 0.048 0.000 2.093 242 L HA 0.015 4.353 4.340 -0.002 0.000 0.208 242 L C 2.751 179.642 176.870 0.036 0.000 1.085 242 L CA 1.916 56.780 54.840 0.041 0.000 0.755 242 L CB -0.622 41.462 42.059 0.042 0.000 0.904 242 L HN 0.377 nan 8.230 nan 0.000 0.435 243 A N -0.606 122.235 122.820 0.035 0.000 1.898 243 A HA -0.231 4.088 4.320 -0.002 0.000 0.216 243 A C 2.099 179.697 177.584 0.023 0.000 1.181 243 A CA 2.032 54.085 52.037 0.028 0.000 0.620 243 A CB -0.889 18.127 19.000 0.027 0.000 0.819 243 A HN 0.643 nan 8.150 nan 0.000 0.442 244 N N -0.903 117.813 118.700 0.026 0.000 2.244 244 N HA -0.102 4.636 4.740 -0.002 0.000 0.183 244 N C 1.505 177.027 175.510 0.021 0.000 1.016 244 N CA 1.524 54.586 53.050 0.020 0.000 0.866 244 N CB -0.155 38.346 38.487 0.023 0.000 0.980 244 N HN 0.446 nan 8.380 nan 0.000 0.430 245 T N 1.442 116.013 114.554 0.028 0.000 2.857 245 T HA -0.022 4.327 4.350 -0.002 0.000 0.266 245 T C 1.863 176.573 174.700 0.018 0.000 1.048 245 T CA 0.358 62.473 62.100 0.025 0.000 1.139 245 T CB -0.097 68.789 68.868 0.029 0.000 0.874 245 T HN 0.190 nan 8.240 nan 0.000 0.455 246 L N 0.384 121.617 121.223 0.018 0.000 2.046 246 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 246 L C 2.500 179.375 176.870 0.009 0.000 1.077 246 L CA 1.590 56.438 54.840 0.014 0.000 0.747 246 L CB -0.312 41.757 42.059 0.016 0.000 0.896 246 L HN 0.310 nan 8.230 nan 0.000 0.432 247 M N -0.066 119.540 119.600 0.009 0.000 2.086 247 M HA -0.159 4.319 4.480 -0.002 0.000 0.261 247 M C 2.242 178.543 176.300 0.002 0.000 1.067 247 M CA 2.203 57.505 55.300 0.004 0.000 1.116 247 M CB -0.575 32.027 32.600 0.003 0.000 1.348 247 M HN 0.240 nan 8.290 nan 0.000 0.407 248 A N 0.006 122.829 122.820 0.004 0.000 1.908 248 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 248 A C 2.212 179.797 177.584 0.001 0.000 1.181 248 A CA 1.939 53.978 52.037 0.002 0.000 0.627 248 A CB -1.210 17.795 19.000 0.007 0.000 0.818 248 A HN 0.600 nan 8.150 nan 0.000 0.445 249 L N -1.062 120.164 121.223 0.004 0.000 2.093 249 L HA -0.235 4.104 4.340 -0.002 0.000 0.208 249 L C 2.793 179.663 176.870 0.001 0.000 1.085 249 L CA 1.496 56.337 54.840 0.003 0.000 0.755 249 L CB -0.565 41.497 42.059 0.005 0.000 0.904 249 L HN 0.497 nan 8.230 nan 0.000 0.435 250 Q N -0.801 119.000 119.800 0.001 0.000 2.291 250 Q HA -0.115 4.224 4.340 -0.002 0.000 0.205 250 Q C 1.991 177.989 176.000 -0.002 0.000 0.970 250 Q CA 0.938 56.741 55.803 -0.000 0.000 0.876 250 Q CB 0.067 28.805 28.738 0.000 0.000 0.935 250 Q HN 0.498 nan 8.270 nan 0.000 0.455 251 M N -1.664 117.933 119.600 -0.004 0.000 2.556 251 M HA 0.134 4.612 4.480 -0.002 0.000 0.245 251 M C 1.058 177.353 176.300 -0.008 0.000 1.128 251 M CA 0.972 56.268 55.300 -0.007 0.000 1.069 251 M CB 0.613 33.208 32.600 -0.009 0.000 1.469 251 M HN 0.402 nan 8.290 nan 0.000 0.494 252 G N 0.586 109.383 108.800 -0.006 0.000 2.179 252 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.220 252 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.220 252 G C 0.104 175.000 174.900 -0.007 0.000 0.990 252 G CA -0.186 44.911 45.100 -0.006 0.000 0.646 252 G HN 0.290 nan 8.290 nan 0.000 0.517 253 V N 1.981 121.891 119.914 -0.008 0.000 2.585 253 V HA 0.440 4.559 4.120 -0.002 0.000 0.296 253 V C 1.451 177.544 176.094 -0.002 0.000 1.035 253 V CA 1.203 63.497 62.300 -0.009 0.000 1.084 253 V CB 1.505 33.323 31.823 -0.008 0.000 0.953 253 V HN 0.973 nan 8.190 nan 0.000 0.483 254 S N 2.775 118.474 115.700 -0.001 0.000 2.663 254 S HA 0.326 4.795 4.470 -0.002 0.000 0.243 254 S C -0.215 174.390 174.600 0.008 0.000 1.009 254 S CA -0.091 58.113 58.200 0.007 0.000 0.988 254 S CB 0.779 63.987 63.200 0.013 0.000 0.896 254 S HN 0.877 nan 8.310 nan 0.000 0.502 255 V N 0.174 120.089 119.914 0.000 0.000 2.668 255 V HA 0.869 4.988 4.120 -0.002 0.000 0.304 255 V C -1.070 175.022 176.094 -0.004 0.000 1.071 255 V CA -0.447 61.852 62.300 -0.002 0.000 0.894 255 V CB 1.611 33.429 31.823 -0.007 0.000 1.008 255 V HN 0.475 nan 8.190 nan 0.000 0.425 256 V N 4.696 124.609 119.914 -0.003 0.000 2.789 256 V HA 0.760 4.879 4.120 -0.002 0.000 0.311 256 V C -1.009 175.077 176.094 -0.013 0.000 1.073 256 V CA -0.329 61.972 62.300 0.002 0.000 0.921 256 V CB 2.230 34.056 31.823 0.006 0.000 1.009 256 V HN 0.981 nan 8.190 nan 0.000 0.426 257 D N 3.783 124.170 120.400 -0.022 0.000 2.225 257 D HA 0.772 5.411 4.640 -0.002 0.000 0.249 257 D C -0.134 176.077 176.300 -0.149 0.000 1.052 257 D CA 0.311 54.259 54.000 -0.087 0.000 0.909 257 D CB 1.754 42.480 40.800 -0.123 0.000 1.186 257 D HN 1.068 nan 8.370 nan 0.000 0.431 258 S N -0.654 114.966 115.700 -0.133 0.000 2.588 258 S HA 0.599 5.068 4.470 -0.002 0.000 0.269 258 S C -0.972 173.580 174.600 -0.080 0.000 1.157 258 S CA -1.002 57.134 58.200 -0.107 0.000 0.824 258 S CB 1.712 64.881 63.200 -0.051 0.000 1.126 258 S HN 0.190 nan 8.310 nan 0.000 0.464 259 S N 0.596 116.258 115.700 -0.064 0.000 2.472 259 S HA 0.554 5.023 4.470 -0.002 0.000 0.303 259 S C 1.296 175.883 174.600 -0.021 0.000 1.099 259 S CA -0.496 57.681 58.200 -0.038 0.000 1.077 259 S CB 0.915 64.088 63.200 -0.045 0.000 1.031 259 S HN 0.925 nan 8.310 nan 0.000 0.487 260 V N 3.974 123.884 119.914 -0.006 0.000 2.241 260 V HA -0.286 3.833 4.120 -0.002 0.000 0.256 260 V C 1.821 177.914 176.094 -0.001 0.000 1.060 260 V CA 2.533 64.835 62.300 0.004 0.000 1.065 260 V CB -1.049 30.785 31.823 0.020 0.000 0.685 260 V HN 1.020 nan 8.190 nan 0.000 0.467 261 A N -1.072 121.744 122.820 -0.007 0.000 2.749 261 A HA 0.572 4.891 4.320 -0.002 0.000 0.299 261 A C 1.232 178.803 177.584 -0.023 0.000 1.105 261 A CA 0.644 52.674 52.037 -0.012 0.000 0.987 261 A CB 0.142 19.136 19.000 -0.011 0.000 1.180 261 A HN 1.755 nan 8.150 nan 0.000 0.528 262 G N -0.206 108.578 108.800 -0.027 0.000 2.147 262 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.244 262 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.244 262 G C 0.179 175.052 174.900 -0.045 0.000 1.005 262 G CA 0.303 45.381 45.100 -0.036 0.000 0.713 262 G HN 0.546 nan 8.290 nan 0.000 0.515 263 L N -0.461 120.739 121.223 -0.038 0.000 2.483 263 L HA 0.461 4.800 4.340 -0.002 0.000 0.275 263 L C 1.576 178.415 176.870 -0.053 0.000 1.220 263 L CA 1.416 56.233 54.840 -0.038 0.000 0.833 263 L CB 0.643 42.687 42.059 -0.024 0.000 1.102 263 L HN 1.063 nan 8.230 nan 0.000 0.490 264 G N 0.916 109.687 108.800 -0.050 0.000 2.390 264 G HA2 0.344 4.303 3.960 -0.002 0.000 0.202 264 G HA3 0.344 4.303 3.960 -0.002 0.000 0.202 264 G C -0.216 174.645 174.900 -0.065 0.000 1.210 264 G CA -0.114 44.950 45.100 -0.060 0.000 1.271 264 G HN 1.423 nan 8.290 nan 0.000 0.543 265 G N -2.237 106.505 108.800 -0.096 0.000 2.339 265 G HA2 0.485 4.444 3.960 -0.002 0.000 0.381 265 G HA3 0.485 4.444 3.960 -0.002 0.000 0.381 265 G C -0.617 174.257 174.900 -0.042 0.000 1.400 265 G CA 0.563 45.623 45.100 -0.067 0.000 1.002 265 G HN 2.238 nan 8.290 nan 0.000 0.633 266 C N 1.893 121.195 119.300 0.004 0.000 2.298 266 C HA 0.781 5.240 4.460 -0.002 0.000 0.323 266 C C -0.543 174.485 174.990 0.062 0.000 1.284 266 C CA -1.326 57.742 59.018 0.083 0.000 1.577 266 C CB 0.927 28.749 27.740 0.136 0.000 2.249 266 C HN 0.602 nan 8.230 nan 0.000 0.497 267 P HA -0.019 nan 4.420 nan 0.000 0.214 267 P C 0.307 177.539 177.300 -0.113 0.000 1.162 267 P CA 1.350 64.405 63.100 -0.075 0.000 0.874 267 P CB -0.007 31.594 31.700 -0.164 0.000 0.784 268 Y N -0.784 119.542 120.300 0.043 0.000 2.488 268 Y HA 0.359 4.907 4.550 -0.002 0.000 0.319 268 Y C 1.149 177.057 175.900 0.014 0.000 1.212 268 Y CA -0.254 57.859 58.100 0.021 0.000 1.273 268 Y CB -0.822 37.645 38.460 0.012 0.000 1.074 268 Y HN -0.073 nan 8.280 nan 0.000 0.503 269 A N -1.136 121.759 122.820 0.125 0.000 2.504 269 A HA 0.594 4.913 4.320 -0.002 0.000 0.285 269 A C -0.426 177.171 177.584 0.021 0.000 1.261 269 A CA -1.002 51.084 52.037 0.082 0.000 0.741 269 A CB 1.024 20.081 19.000 0.096 0.000 1.327 269 A HN -0.024 nan 8.150 nan 0.000 0.441 270 Q N -0.447 119.346 119.800 -0.013 0.000 2.700 270 Q HA 0.219 4.558 4.340 -0.002 0.000 0.191 270 Q C 1.102 177.080 176.000 -0.037 0.000 1.134 270 Q CA 0.563 56.347 55.803 -0.032 0.000 1.193 270 Q CB -0.196 28.509 28.738 -0.056 0.000 1.250 270 Q HN 0.973 nan 8.270 nan 0.000 0.670 271 G N -0.507 108.269 108.800 -0.041 0.000 3.340 271 G HA2 0.303 4.261 3.960 -0.002 0.000 0.240 271 G HA3 0.303 4.261 3.960 -0.002 0.000 0.240 271 G C 0.351 175.221 174.900 -0.049 0.000 1.327 271 G CA 0.459 45.535 45.100 -0.040 0.000 1.170 271 G HN 0.533 nan 8.290 nan 0.000 0.520 272 A N 0.546 123.329 122.820 -0.062 0.000 2.445 272 A HA 0.744 5.063 4.320 -0.002 0.000 0.270 272 A C 1.272 178.820 177.584 -0.059 0.000 1.495 272 A CA 0.300 52.291 52.037 -0.076 0.000 0.840 272 A CB -0.067 18.858 19.000 -0.125 0.000 1.472 272 A HN 0.815 nan 8.150 nan 0.000 0.541 273 S N -1.911 113.754 115.700 -0.059 0.000 2.634 273 S HA 0.599 5.068 4.470 -0.002 0.000 0.261 273 S C 0.628 175.198 174.600 -0.050 0.000 1.271 273 S CA -0.084 58.087 58.200 -0.049 0.000 0.985 273 S CB 1.008 64.186 63.200 -0.038 0.000 0.968 273 S HN 1.381 nan 8.310 nan 0.000 0.568 274 G N 0.335 109.084 108.800 -0.086 0.000 3.069 274 G HA2 0.294 4.253 3.960 -0.002 0.000 0.205 274 G HA3 0.294 4.253 3.960 -0.002 0.000 0.205 274 G C -0.285 174.466 174.900 -0.249 0.000 1.771 274 G CA -0.682 44.298 45.100 -0.199 0.000 0.739 274 G HN 0.675 nan 8.290 nan 0.000 0.784 275 N N 0.801 119.317 118.700 -0.308 0.000 2.416 275 N HA 0.098 4.836 4.740 -0.002 0.000 0.246 275 N C -0.153 175.328 175.510 -0.049 0.000 1.260 275 N CA -0.282 52.670 53.050 -0.164 0.000 0.897 275 N CB 1.479 39.885 38.487 -0.136 0.000 1.110 275 N HN 0.269 nan 8.380 nan 0.000 0.439 276 L N 1.508 122.731 121.223 0.001 0.000 2.455 276 L HA 0.191 4.530 4.340 -0.002 0.000 0.272 276 L C 0.116 176.976 176.870 -0.018 0.000 1.174 276 L CA -0.289 54.556 54.840 0.008 0.000 0.869 276 L CB 0.004 42.076 42.059 0.023 0.000 1.130 276 L HN 0.565 nan 8.230 nan 0.000 0.474 277 A N 3.783 126.596 122.820 -0.011 0.000 2.454 277 A HA 0.332 4.650 4.320 -0.002 0.000 0.260 277 A C 1.257 178.838 177.584 -0.006 0.000 1.106 277 A CA 0.274 52.302 52.037 -0.014 0.000 0.780 277 A CB -0.181 18.811 19.000 -0.013 0.000 1.044 277 A HN 0.965 nan 8.150 nan 0.000 0.498 278 T N 2.311 116.859 114.554 -0.010 0.000 2.803 278 T HA -0.152 4.197 4.350 -0.002 0.000 0.269 278 T C 1.500 176.207 174.700 0.011 0.000 1.052 278 T CA 2.291 64.388 62.100 -0.005 0.000 1.136 278 T CB -0.150 68.712 68.868 -0.010 0.000 0.864 278 T HN 0.811 nan 8.240 nan 0.000 0.467 279 E N 1.225 121.433 120.200 0.013 0.000 2.072 279 E HA -0.080 4.269 4.350 -0.002 0.000 0.191 279 E C 2.038 178.672 176.600 0.057 0.000 0.985 279 E CA 1.062 57.479 56.400 0.028 0.000 0.801 279 E CB -0.248 29.458 29.700 0.010 0.000 0.750 279 E HN 0.419 nan 8.360 nan 0.000 0.452 280 D N -0.119 120.302 120.400 0.035 0.000 2.178 280 D HA -0.105 4.534 4.640 -0.002 0.000 0.202 280 D C 1.805 178.167 176.300 0.102 0.000 0.974 280 D CA 0.423 54.456 54.000 0.056 0.000 0.841 280 D CB -0.156 40.653 40.800 0.015 0.000 0.953 280 D HN 0.088 nan 8.370 nan 0.000 0.478 281 L N 0.935 122.195 121.223 0.061 0.000 2.044 281 L HA -0.100 4.239 4.340 -0.002 0.000 0.205 281 L C 2.258 179.156 176.870 0.048 0.000 1.075 281 L CA 1.283 56.151 54.840 0.048 0.000 0.747 281 L CB -0.708 41.363 42.059 0.020 0.000 0.903 281 L HN 0.068 nan 8.230 nan 0.000 0.435 282 V N -2.075 117.866 119.914 0.044 0.000 2.407 282 V HA -0.287 3.831 4.120 -0.002 0.000 0.248 282 V C 2.412 178.529 176.094 0.039 0.000 1.055 282 V CA 1.877 64.189 62.300 0.021 0.000 1.049 282 V CB -1.701 30.128 31.823 0.010 0.000 0.662 282 V HN 0.595 nan 8.190 nan 0.000 0.455 283 Y N 0.802 121.091 120.300 -0.018 0.000 2.128 283 Y HA -0.232 4.318 4.550 -0.001 0.000 0.284 283 Y C 2.691 178.584 175.900 -0.011 0.000 1.154 283 Y CA 2.758 60.850 58.100 -0.013 0.000 1.149 283 Y CB -0.208 38.246 38.460 -0.009 0.000 0.976 283 Y HN 0.274 nan 8.280 nan 0.000 0.505 284 M N -0.629 119.021 119.600 0.083 0.000 2.117 284 M HA -0.211 4.268 4.480 -0.002 0.000 0.262 284 M C 1.920 178.179 176.300 -0.068 0.000 1.065 284 M CA 1.854 57.156 55.300 0.003 0.000 1.114 284 M CB -0.286 32.351 32.600 0.062 0.000 1.361 284 M HN 0.408 nan 8.290 nan 0.000 0.408 285 L N -0.076 121.119 121.223 -0.046 0.000 2.046 285 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 285 L C 2.280 179.100 176.870 -0.085 0.000 1.077 285 L CA 1.535 56.344 54.840 -0.052 0.000 0.747 285 L CB -0.873 41.163 42.059 -0.039 0.000 0.896 285 L HN 0.383 nan 8.230 nan 0.000 0.432 286 E N 0.170 120.295 120.200 -0.124 0.000 2.051 286 E HA -0.183 4.165 4.350 -0.002 0.000 0.192 286 E C 2.246 178.748 176.600 -0.164 0.000 0.991 286 E CA 1.107 57.423 56.400 -0.140 0.000 0.799 286 E CB -0.387 29.213 29.700 -0.167 0.000 0.748 286 E HN 0.564 nan 8.360 nan 0.000 0.449 287 G N 1.315 109.965 108.800 -0.249 0.000 2.469 287 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.219 287 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.219 287 G C 1.363 176.196 174.900 -0.112 0.000 1.150 287 G CA 0.593 45.564 45.100 -0.216 0.000 0.763 287 G HN 0.073 nan 8.290 nan 0.000 0.561 288 L N 1.097 122.269 121.223 -0.085 0.000 2.622 288 L HA 0.263 4.602 4.340 -0.002 0.000 0.233 288 L C 2.128 178.977 176.870 -0.036 0.000 1.156 288 L CA 0.588 55.400 54.840 -0.047 0.000 0.866 288 L CB -0.809 41.231 42.059 -0.032 0.000 0.980 288 L HN 0.439 nan 8.230 nan 0.000 0.448 289 G N 0.063 108.836 108.800 -0.045 0.000 2.198 289 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.257 289 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.257 289 G C 0.332 175.230 174.900 -0.003 0.000 1.042 289 G CA 0.127 45.212 45.100 -0.024 0.000 0.791 289 G HN 0.327 nan 8.290 nan 0.000 0.502 290 I N 0.598 121.163 120.570 -0.008 0.000 2.321 290 I HA 0.261 4.430 4.170 -0.002 0.000 0.291 290 I C 0.863 176.997 176.117 0.028 0.000 0.998 290 I CA -1.133 60.178 61.300 0.017 0.000 1.227 290 I CB 1.017 39.019 38.000 0.003 0.000 1.368 290 I HN 0.309 nan 8.210 nan 0.000 0.466 291 H N 4.945 124.004 119.070 -0.017 0.000 2.964 291 H HA 0.050 4.605 4.556 -0.002 0.000 0.328 291 H C 0.861 176.182 175.328 -0.013 0.000 1.030 291 H CA 0.818 56.857 56.048 -0.014 0.000 1.445 291 H CB 0.949 30.705 29.762 -0.010 0.000 1.449 291 H HN 0.731 nan 8.280 nan 0.000 0.581 292 T N 0.257 114.427 114.554 -0.640 0.000 3.010 292 T HA 0.200 4.548 4.350 -0.002 0.000 0.253 292 T C 1.565 175.947 174.700 -0.531 0.000 0.939 292 T CA 0.324 62.182 62.100 -0.403 0.000 0.910 292 T CB -0.202 68.544 68.868 -0.203 0.000 1.226 292 T HN 0.983 nan 8.240 nan 0.000 0.508 293 G N 1.292 109.617 108.800 -0.791 0.000 2.153 293 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.252 293 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.252 293 G C -0.013 174.795 174.900 -0.154 0.000 0.994 293 G CA 0.212 45.091 45.100 -0.369 0.000 0.698 293 G HN 0.858 nan 8.290 nan 0.000 0.521 294 V N 0.719 120.541 119.914 -0.153 0.000 2.547 294 V HA 0.485 4.603 4.120 -0.002 0.000 0.299 294 V C 0.406 176.467 176.094 -0.057 0.000 1.040 294 V CA -1.140 61.109 62.300 -0.084 0.000 0.913 294 V CB 1.914 33.693 31.823 -0.074 0.000 0.992 294 V HN 0.369 nan 8.190 nan 0.000 0.449 295 N N 3.423 122.104 118.700 -0.033 0.000 2.469 295 N HA 0.088 4.826 4.740 -0.002 0.000 0.239 295 N C 0.739 176.245 175.510 -0.007 0.000 1.053 295 N CA -0.424 52.617 53.050 -0.015 0.000 0.937 295 N CB 1.321 39.805 38.487 -0.006 0.000 1.163 295 N HN 0.651 nan 8.380 nan 0.000 0.509 296 L N 4.424 125.648 121.223 0.001 0.000 2.043 296 L HA -0.207 4.132 4.340 -0.002 0.000 0.212 296 L C 2.117 178.999 176.870 0.020 0.000 1.075 296 L CA 1.870 56.721 54.840 0.018 0.000 0.752 296 L CB -0.404 41.679 42.059 0.041 0.000 0.891 296 L HN 0.579 nan 8.230 nan 0.000 0.432 297 Q N -0.038 119.773 119.800 0.018 0.000 2.061 297 Q HA -0.240 4.098 4.340 -0.002 0.000 0.204 297 Q C 2.300 178.308 176.000 0.014 0.000 0.984 297 Q CA 1.932 57.745 55.803 0.018 0.000 0.846 297 Q CB -0.420 28.328 28.738 0.017 0.000 0.902 297 Q HN 0.559 nan 8.270 nan 0.000 0.421 298 K N 0.290 120.695 120.400 0.008 0.000 2.288 298 K HA -0.010 4.309 4.320 -0.002 0.000 0.201 298 K C 1.987 178.590 176.600 0.004 0.000 1.048 298 K CA 0.219 56.508 56.287 0.004 0.000 0.956 298 K CB -0.013 32.486 32.500 -0.002 0.000 0.746 298 K HN 0.084 nan 8.250 nan 0.000 0.461 299 L N 1.137 122.363 121.223 0.004 0.000 2.072 299 L HA -0.103 4.236 4.340 -0.002 0.000 0.205 299 L C 1.801 178.683 176.870 0.019 0.000 1.079 299 L CA 1.561 56.405 54.840 0.006 0.000 0.752 299 L CB -0.484 41.577 42.059 0.002 0.000 0.906 299 L HN 0.238 nan 8.230 nan 0.000 0.436 300 L N -0.114 121.121 121.223 0.020 0.000 2.083 300 L HA -0.225 4.114 4.340 -0.002 0.000 0.209 300 L C 2.547 179.438 176.870 0.035 0.000 1.083 300 L CA 1.255 56.109 54.840 0.023 0.000 0.752 300 L CB -0.374 41.696 42.059 0.018 0.000 0.899 300 L HN 0.327 nan 8.230 nan 0.000 0.433 301 E N 0.156 120.377 120.200 0.036 0.000 2.106 301 E HA -0.188 4.161 4.350 -0.002 0.000 0.192 301 E C 2.303 178.955 176.600 0.087 0.000 0.984 301 E CA 1.053 57.484 56.400 0.051 0.000 0.806 301 E CB -0.157 29.561 29.700 0.029 0.000 0.750 301 E HN 0.513 nan 8.360 nan 0.000 0.458 302 A N 1.511 124.373 122.820 0.070 0.000 1.898 302 A HA -0.063 4.256 4.320 -0.002 0.000 0.216 302 A C 2.434 180.109 177.584 0.152 0.000 1.181 302 A CA 1.593 53.696 52.037 0.110 0.000 0.620 302 A CB -1.068 17.966 19.000 0.056 0.000 0.819 302 A HN 0.341 nan 8.150 nan 0.000 0.442 303 G N 0.163 109.014 108.800 0.085 0.000 2.433 303 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.216 303 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.216 303 G C 1.492 176.425 174.900 0.056 0.000 1.186 303 G CA 1.336 46.471 45.100 0.058 0.000 0.779 303 G HN 0.628 nan 8.290 nan 0.000 0.543 304 N N -0.083 118.656 118.700 0.064 0.000 2.104 304 N HA -0.160 4.579 4.740 -0.002 0.000 0.190 304 N C 1.862 177.411 175.510 0.064 0.000 1.024 304 N CA 1.434 54.514 53.050 0.050 0.000 0.853 304 N CB -0.392 38.128 38.487 0.055 0.000 1.008 304 N HN 0.256 nan 8.380 nan 0.000 0.424 305 F N 0.542 120.490 119.950 -0.004 0.000 2.091 305 F HA -0.134 4.392 4.527 -0.002 0.000 0.299 305 F C 2.015 177.814 175.800 -0.002 0.000 1.103 305 F CA 1.231 59.230 58.000 -0.001 0.000 1.228 305 F CB -0.675 38.325 39.000 0.001 0.000 0.984 305 F HN 0.167 nan 8.300 nan 0.000 0.477 306 I N -0.297 120.134 120.570 -0.231 0.000 2.500 306 I HA -0.171 3.998 4.170 -0.002 0.000 0.252 306 I C 2.280 178.266 176.117 -0.218 0.000 1.142 306 I CA 1.067 62.178 61.300 -0.316 0.000 1.451 306 I CB -0.878 37.079 38.000 -0.072 0.000 1.093 306 I HN 0.329 nan 8.210 nan 0.000 0.430 307 C N 0.196 119.420 119.300 -0.125 0.000 2.432 307 C HA -0.165 4.293 4.460 -0.002 0.000 0.277 307 C C 2.702 177.628 174.990 -0.107 0.000 1.249 307 C CA 1.056 60.019 59.018 -0.091 0.000 1.725 307 C CB -1.089 26.620 27.740 -0.051 0.000 2.028 307 C HN 0.541 nan 8.230 nan 0.000 0.477 308 Q N 0.457 120.185 119.800 -0.120 0.000 2.123 308 Q HA -0.053 4.286 4.340 -0.002 0.000 0.199 308 Q C 2.307 178.220 176.000 -0.146 0.000 0.966 308 Q CA 1.540 57.279 55.803 -0.106 0.000 0.845 308 Q CB -0.324 28.368 28.738 -0.077 0.000 0.907 308 Q HN 0.706 nan 8.270 nan 0.000 0.439 309 A N 0.127 122.796 122.820 -0.251 0.000 2.216 309 A HA -0.071 4.248 4.320 -0.002 0.000 0.214 309 A C 1.636 179.111 177.584 -0.182 0.000 1.160 309 A CA 0.771 52.647 52.037 -0.268 0.000 0.725 309 A CB 0.023 18.718 19.000 -0.509 0.000 0.784 309 A HN 0.277 nan 8.150 nan 0.000 0.472 310 L N -0.942 120.190 121.223 -0.151 0.000 2.858 310 L HA 0.290 4.629 4.340 -0.002 0.000 0.251 310 L C 0.509 177.333 176.870 -0.076 0.000 1.149 310 L CA 0.374 55.152 54.840 -0.103 0.000 0.955 310 L CB -0.695 41.306 42.059 -0.096 0.000 1.289 310 L HN 0.595 nan 8.230 nan 0.000 0.542 311 N N 1.254 119.908 118.700 -0.077 0.000 2.648 311 N HA -0.243 4.496 4.740 -0.002 0.000 0.265 311 N C -0.662 174.819 175.510 -0.049 0.000 1.100 311 N CA 0.796 53.812 53.050 -0.056 0.000 0.715 311 N CB -0.328 38.131 38.487 -0.047 0.000 0.881 311 N HN 0.559 nan 8.380 nan 0.000 0.548 312 R N -0.147 120.323 120.500 -0.050 0.000 2.634 312 R HA 0.349 4.687 4.340 -0.002 0.000 0.263 312 R C -1.415 174.861 176.300 -0.040 0.000 1.060 312 R CA -1.110 54.965 56.100 -0.042 0.000 0.898 312 R CB 0.730 31.003 30.300 -0.044 0.000 1.253 312 R HN 0.130 nan 8.270 nan 0.000 0.461 313 K N 1.244 121.624 120.400 -0.034 0.000 2.270 313 K HA 0.178 4.497 4.320 -0.002 0.000 0.276 313 K C -0.453 176.129 176.600 -0.031 0.000 1.023 313 K CA -0.282 55.987 56.287 -0.030 0.000 0.955 313 K CB 1.322 33.805 32.500 -0.027 0.000 0.975 313 K HN 0.688 nan 8.250 nan 0.000 0.471 314 T N 1.318 115.855 114.554 -0.028 0.000 2.926 314 T HA 0.043 4.392 4.350 -0.002 0.000 0.307 314 T C 0.808 175.491 174.700 -0.028 0.000 1.059 314 T CA -0.208 61.876 62.100 -0.027 0.000 1.122 314 T CB 0.706 69.561 68.868 -0.021 0.000 0.972 314 T HN 0.645 nan 8.240 nan 0.000 0.545 315 S N 2.544 118.226 115.700 -0.029 0.000 2.503 315 S HA 0.109 4.578 4.470 -0.002 0.000 0.217 315 S C 1.031 175.614 174.600 -0.029 0.000 0.999 315 S CA -0.118 58.064 58.200 -0.030 0.000 0.914 315 S CB 0.093 63.274 63.200 -0.032 0.000 0.782 315 S HN 0.783 nan 8.310 nan 0.000 0.520 316 S N 2.340 118.024 115.700 -0.028 0.000 2.509 316 S HA 0.066 4.534 4.470 -0.002 0.000 0.287 316 S C 1.288 175.861 174.600 -0.044 0.000 1.248 316 S CA -0.393 57.788 58.200 -0.031 0.000 1.089 316 S CB 0.211 63.396 63.200 -0.025 0.000 0.900 316 S HN 0.141 nan 8.310 nan 0.000 0.496 317 K N 4.226 124.593 120.400 -0.054 0.000 2.026 317 K HA -0.072 4.247 4.320 -0.002 0.000 0.208 317 K C 2.123 178.662 176.600 -0.103 0.000 1.048 317 K CA 1.129 57.373 56.287 -0.071 0.000 0.929 317 K CB -0.938 31.517 32.500 -0.075 0.000 0.713 317 K HN 0.583 nan 8.250 nan 0.000 0.439 318 V N 1.943 121.775 119.914 -0.136 0.000 2.282 318 V HA -0.306 3.813 4.120 -0.002 0.000 0.249 318 V C 2.544 178.574 176.094 -0.106 0.000 1.057 318 V CA 2.173 64.362 62.300 -0.185 0.000 1.032 318 V CB -0.922 30.791 31.823 -0.184 0.000 0.645 318 V HN 0.342 nan 8.190 nan 0.000 0.447 319 A N -0.876 121.905 122.820 -0.064 0.000 1.940 319 A HA -0.306 4.013 4.320 -0.002 0.000 0.219 319 A C 2.167 179.728 177.584 -0.039 0.000 1.176 319 A CA 2.126 54.140 52.037 -0.038 0.000 0.631 319 A CB -0.454 18.532 19.000 -0.024 0.000 0.814 319 A HN 0.685 nan 8.150 nan 0.000 0.446 320 Q N -0.860 118.911 119.800 -0.047 0.000 2.083 320 Q HA 0.042 4.380 4.340 -0.002 0.000 0.198 320 Q C 2.286 178.259 176.000 -0.046 0.000 0.969 320 Q CA 1.167 56.945 55.803 -0.041 0.000 0.838 320 Q CB -0.315 28.398 28.738 -0.041 0.000 0.900 320 Q HN 0.653 nan 8.270 nan 0.000 0.436 321 A N 0.603 123.383 122.820 -0.065 0.000 2.119 321 A HA -0.002 4.317 4.320 -0.002 0.000 0.217 321 A C 1.151 178.702 177.584 -0.055 0.000 1.153 321 A CA 0.721 52.717 52.037 -0.068 0.000 0.692 321 A CB -0.078 18.859 19.000 -0.105 0.000 0.799 321 A HN 0.197 nan 8.150 nan 0.000 0.458 322 T N 0.000 114.524 114.554 -0.051 0.000 3.816 322 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 322 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 322 T CB 0.000 68.853 68.868 -0.026 0.000 0.612 322 T HN 0.000 nan 8.240 nan 0.000 0.658