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 1svs_1_A DATA FIRST_RESID 32 DATA SEQUENCE REVKLLLLGA GESGKSTIVK QMKIIHEAGY SEEECKQYKA VVYSNTIQSI DATA SEQUENCE IAIIRAMGRL KIDFGDAARA DDARQLFVLA GAAEEGFMTA ELAGVIKRLW DATA SEQUENCE KDSGVQACFN RSREYQLNDS AAYYLNDLDR IAQPNYIPTQ QDVLRTRVPT DATA SEQUENCE TGIVETHFTF KDLHFKMFDV GGQRSERKKW IHCFEGVTAI IFCVALSDYD DATA SEQUENCE LVLAEDEEMN RMHESMKLFD SICNNKWFTD TSIILFLNKK DLFEEKIKKS DATA SEQUENCE PLTICYPEYA GSNTYEEAAA YIQCQFEDLN KRKDTKEIYT HFTCATDTKN DATA SEQUENCE VQFVFDAVTD VIIKNN 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 32 R HA 0.000 nan 4.340 nan 0.000 0.208 32 R C 0.000 176.208 176.300 -0.154 0.000 0.893 32 R CA 0.000 56.034 56.100 -0.111 0.000 0.921 32 R CB 0.000 30.261 30.300 -0.065 0.000 0.687 33 E N 1.837 121.932 120.200 -0.175 0.000 2.166 33 E HA 0.487 4.839 4.350 0.002 0.000 0.275 33 E C -1.164 175.251 176.600 -0.309 0.000 0.941 33 E CA -0.873 55.374 56.400 -0.255 0.000 0.784 33 E CB 2.061 31.634 29.700 -0.210 0.000 1.115 33 E HN 0.090 nan 8.360 nan 0.000 0.399 34 V N 5.033 124.681 119.914 -0.443 0.000 2.483 34 V HA 0.293 4.415 4.120 0.002 0.000 0.297 34 V C -0.429 175.520 176.094 -0.242 0.000 1.027 34 V CA -0.842 61.212 62.300 -0.410 0.000 0.855 34 V CB 1.660 33.032 31.823 -0.751 0.000 0.995 34 V HN 0.606 nan 8.190 nan 0.000 0.424 35 K N 5.632 125.981 120.400 -0.084 0.000 2.240 35 K HA 0.683 5.005 4.320 0.002 0.000 0.271 35 K C -1.365 175.313 176.600 0.130 0.000 1.018 35 K CA -0.509 55.825 56.287 0.078 0.000 0.874 35 K CB 0.923 33.474 32.500 0.085 0.000 1.098 35 K HN 0.635 nan 8.250 nan 0.000 0.458 36 L N 5.226 126.594 121.223 0.242 0.000 2.322 36 L HA 0.487 4.829 4.340 0.002 0.000 0.281 36 L C -0.913 176.104 176.870 0.244 0.000 1.014 36 L CA -1.324 53.650 54.840 0.224 0.000 0.815 36 L CB 1.513 43.758 42.059 0.311 0.000 1.247 36 L HN 0.551 nan 8.230 nan 0.000 0.421 37 L N 4.486 125.777 121.223 0.113 0.000 2.349 37 L HA 0.521 4.862 4.340 0.002 0.000 0.278 37 L C -0.990 175.854 176.870 -0.043 0.000 0.996 37 L CA -0.127 54.757 54.840 0.074 0.000 0.825 37 L CB 1.546 43.603 42.059 -0.003 0.000 1.243 37 L HN 0.429 nan 8.230 nan 0.000 0.412 38 L N 6.351 127.543 121.223 -0.052 0.000 2.265 38 L HA 0.513 4.855 4.340 0.002 0.000 0.288 38 L C -0.533 176.150 176.870 -0.312 0.000 1.058 38 L CA -0.057 54.692 54.840 -0.152 0.000 0.809 38 L CB 0.925 42.928 42.059 -0.093 0.000 1.179 38 L HN 0.576 nan 8.230 nan 0.000 0.429 39 L N 2.681 123.645 121.223 -0.431 0.000 2.309 39 L HA 0.985 5.327 4.340 0.002 0.000 0.261 39 L C 0.116 176.471 176.870 -0.858 0.000 1.021 39 L CA -0.809 53.575 54.840 -0.760 0.000 0.823 39 L CB 2.260 43.895 42.059 -0.707 0.000 1.366 39 L HN 0.702 nan 8.230 nan 0.000 0.423 40 G N 0.070 108.413 108.800 -0.763 0.000 2.345 40 G HA2 0.406 4.368 3.960 0.002 0.000 0.310 40 G HA3 0.406 4.368 3.960 0.002 0.000 0.310 40 G C -1.369 173.564 174.900 0.055 0.000 1.476 40 G CA -0.267 44.433 45.100 -0.667 0.000 0.978 40 G HN 0.821 nan 8.290 nan 0.000 0.656 41 A N -0.424 122.478 122.820 0.137 0.000 2.366 41 A HA 0.742 5.063 4.320 0.002 0.000 0.250 41 A C 1.406 179.076 177.584 0.142 0.000 1.099 41 A CA 0.864 53.028 52.037 0.211 0.000 0.794 41 A CB -0.056 19.066 19.000 0.204 0.000 1.056 41 A HN 2.396 nan 8.150 nan 0.000 0.499 42 G N -0.752 108.131 108.800 0.140 0.000 2.414 42 G HA2 0.398 4.359 3.960 0.002 0.000 0.236 42 G HA3 0.398 4.359 3.960 0.002 0.000 0.236 42 G C 0.198 175.144 174.900 0.076 0.000 1.293 42 G CA 0.607 45.771 45.100 0.105 0.000 0.869 42 G HN 0.961 nan 8.290 nan 0.000 0.556 43 E N -0.070 120.166 120.200 0.060 0.000 3.628 43 E HA -0.278 4.073 4.350 0.002 0.000 0.309 43 E C 1.812 178.432 176.600 0.033 0.000 0.839 43 E CA 1.308 57.734 56.400 0.044 0.000 1.123 43 E CB -1.920 27.807 29.700 0.044 0.000 1.568 43 E HN 0.829 nan 8.360 nan 0.000 0.440 44 S N -0.964 114.752 115.700 0.026 0.000 2.489 44 S HA 0.232 4.704 4.470 0.002 0.000 0.228 44 S C 1.622 176.225 174.600 0.005 0.000 0.995 44 S CA 1.204 59.409 58.200 0.009 0.000 0.934 44 S CB 0.600 63.784 63.200 -0.027 0.000 0.771 44 S HN 1.056 nan 8.310 nan 0.000 0.522 45 G N 1.150 109.953 108.800 0.004 0.000 2.168 45 G HA2 -0.211 3.751 3.960 0.002 0.000 0.197 45 G HA3 -0.211 3.751 3.960 0.002 0.000 0.197 45 G C 0.687 175.590 174.900 0.005 0.000 0.997 45 G CA 0.161 45.264 45.100 0.005 0.000 0.658 45 G HN 0.455 nan 8.290 nan 0.000 0.513 46 K N 0.660 121.052 120.400 -0.013 0.000 2.020 46 K HA -0.080 4.242 4.320 0.002 0.000 0.212 46 K C 2.536 179.130 176.600 -0.011 0.000 1.050 46 K CA 1.831 58.102 56.287 -0.026 0.000 0.929 46 K CB -0.296 32.168 32.500 -0.059 0.000 0.714 46 K HN 0.296 nan 8.250 nan 0.000 0.443 47 S N 0.387 116.086 115.700 -0.002 0.000 2.447 47 S HA -0.081 4.391 4.470 0.002 0.000 0.233 47 S C 1.868 176.460 174.600 -0.013 0.000 1.006 47 S CA 1.354 59.557 58.200 0.005 0.000 0.957 47 S CB -0.188 63.026 63.200 0.023 0.000 0.773 47 S HN 0.348 nan 8.310 nan 0.000 0.507 48 T N 2.451 116.990 114.554 -0.025 0.000 2.857 48 T HA 0.096 4.447 4.350 0.002 0.000 0.266 48 T C 1.671 176.335 174.700 -0.061 0.000 1.048 48 T CA 0.589 62.657 62.100 -0.053 0.000 1.139 48 T CB -0.140 68.693 68.868 -0.058 0.000 0.874 48 T HN 0.249 nan 8.240 nan 0.000 0.455 49 I N 1.334 121.885 120.570 -0.033 0.000 2.286 49 I HA -0.096 4.075 4.170 0.002 0.000 0.248 49 I C 2.507 178.556 176.117 -0.114 0.000 1.115 49 I CA 0.953 62.229 61.300 -0.040 0.000 1.392 49 I CB -1.258 36.776 38.000 0.057 0.000 1.065 49 I HN 0.121 nan 8.210 nan 0.000 0.418 50 V N 1.177 121.046 119.914 -0.075 0.000 2.287 50 V HA -0.294 3.827 4.120 0.002 0.000 0.248 50 V C 2.499 178.527 176.094 -0.110 0.000 1.053 50 V CA 1.761 64.011 62.300 -0.084 0.000 1.027 50 V CB -0.731 31.081 31.823 -0.019 0.000 0.646 50 V HN 0.400 nan 8.190 nan 0.000 0.447 51 K N -0.545 119.824 120.400 -0.053 0.000 2.097 51 K HA -0.196 4.126 4.320 0.002 0.000 0.206 51 K C 2.287 178.837 176.600 -0.083 0.000 1.049 51 K CA 1.233 57.531 56.287 0.017 0.000 0.933 51 K CB -0.224 32.274 32.500 -0.003 0.000 0.717 51 K HN 0.430 nan 8.250 nan 0.000 0.442 52 Q N -0.032 119.661 119.800 -0.178 0.000 2.170 52 Q HA -0.082 4.260 4.340 0.002 0.000 0.203 52 Q C 2.052 177.773 176.000 -0.464 0.000 0.976 52 Q CA 1.051 56.689 55.803 -0.275 0.000 0.858 52 Q CB -0.060 28.520 28.738 -0.263 0.000 0.907 52 Q HN 0.363 nan 8.270 nan 0.000 0.433 53 M N 0.367 119.634 119.600 -0.555 0.000 2.159 53 M HA -0.132 4.349 4.480 0.002 0.000 0.263 53 M C 2.048 177.941 176.300 -0.679 0.000 1.063 53 M CA 1.304 56.085 55.300 -0.865 0.000 1.110 53 M CB -0.813 31.110 32.600 -1.129 0.000 1.374 53 M HN 0.113 nan 8.290 nan 0.000 0.411 54 K N 0.668 120.795 120.400 -0.456 0.000 2.097 54 K HA -0.069 4.252 4.320 0.002 0.000 0.205 54 K C 1.864 178.236 176.600 -0.380 0.000 1.050 54 K CA 1.012 57.059 56.287 -0.401 0.000 0.938 54 K CB 0.009 32.214 32.500 -0.491 0.000 0.718 54 K HN 0.237 nan 8.250 nan 0.000 0.442 55 I N 0.766 121.140 120.570 -0.327 0.000 2.252 55 I HA -0.244 3.928 4.170 0.002 0.000 0.245 55 I C 2.127 178.053 176.117 -0.317 0.000 1.102 55 I CA 1.079 62.230 61.300 -0.249 0.000 1.385 55 I CB -0.096 37.810 38.000 -0.156 0.000 1.064 55 I HN 0.161 nan 8.210 nan 0.000 0.414 56 I N -0.255 120.020 120.570 -0.493 0.000 2.333 56 I HA -0.226 3.945 4.170 0.002 0.000 0.246 56 I C 1.943 177.665 176.117 -0.658 0.000 1.106 56 I CA 1.509 62.419 61.300 -0.651 0.000 1.411 56 I CB -0.341 37.063 38.000 -0.993 0.000 1.082 56 I HN 0.252 nan 8.210 nan 0.000 0.420 57 H N -0.523 118.312 119.070 -0.391 0.000 2.740 57 H HA 0.180 4.737 4.556 0.002 0.000 0.265 57 H C 0.652 175.896 175.328 -0.141 0.000 0.978 57 H CA 0.089 55.980 56.048 -0.262 0.000 1.198 57 H CB 0.629 30.203 29.762 -0.314 0.000 1.467 57 H HN 0.091 nan 8.280 nan 0.000 0.511 58 E N 0.449 120.579 120.200 -0.115 0.000 2.734 58 E HA 0.330 4.681 4.350 0.002 0.000 0.211 58 E C 0.614 177.139 176.600 -0.124 0.000 0.991 58 E CA 0.280 56.625 56.400 -0.092 0.000 1.065 58 E CB 1.022 30.647 29.700 -0.126 0.000 1.047 58 E HN 0.398 nan 8.360 nan 0.000 0.470 59 A N 0.445 123.192 122.820 -0.121 0.000 2.847 59 A HA -0.118 4.204 4.320 0.002 0.000 0.263 59 A C 1.027 178.539 177.584 -0.120 0.000 1.391 59 A CA 1.217 53.192 52.037 -0.103 0.000 0.866 59 A CB -2.122 16.839 19.000 -0.066 0.000 1.057 59 A HN 0.923 nan 8.150 nan 0.000 0.673 60 G N -3.059 105.636 108.800 -0.175 0.000 2.782 60 G HA2 0.041 4.003 3.960 0.002 0.000 0.228 60 G HA3 0.041 4.003 3.960 0.002 0.000 0.228 60 G C -0.426 174.350 174.900 -0.206 0.000 1.372 60 G CA -0.038 44.969 45.100 -0.155 0.000 0.862 60 G HN 1.583 nan 8.290 nan 0.000 0.547 61 Y N 1.395 121.645 120.300 -0.084 0.000 2.316 61 Y HA 0.488 5.039 4.550 0.003 0.000 0.331 61 Y C 1.537 177.410 175.900 -0.045 0.000 1.083 61 Y CA 0.290 58.357 58.100 -0.055 0.000 1.206 61 Y CB 1.261 39.684 38.460 -0.063 0.000 1.195 61 Y HN 0.920 nan 8.280 nan 0.000 0.497 62 S N 1.193 116.939 115.700 0.078 0.000 2.617 62 S HA 0.027 4.499 4.470 0.002 0.000 0.259 62 S C 1.311 175.938 174.600 0.044 0.000 1.301 62 S CA -0.284 57.937 58.200 0.036 0.000 0.984 62 S CB 0.908 64.115 63.200 0.011 0.000 0.954 62 S HN 0.873 nan 8.310 nan 0.000 0.572 63 E N 0.494 120.699 120.200 0.009 0.000 2.058 63 E HA -0.225 4.127 4.350 0.002 0.000 0.194 63 E C 1.571 178.162 176.600 -0.014 0.000 0.997 63 E CA 1.606 57.998 56.400 -0.013 0.000 0.801 63 E CB -0.235 29.451 29.700 -0.023 0.000 0.746 63 E HN 0.759 nan 8.360 nan 0.000 0.450 64 E N 0.762 120.959 120.200 -0.005 0.000 2.077 64 E HA -0.181 4.171 4.350 0.002 0.000 0.193 64 E C 1.896 178.501 176.600 0.009 0.000 0.989 64 E CA 1.453 57.846 56.400 -0.010 0.000 0.800 64 E CB -0.079 29.616 29.700 -0.009 0.000 0.746 64 E HN 0.394 nan 8.360 nan 0.000 0.452 65 E N -0.369 119.870 120.200 0.064 0.000 2.072 65 E HA -0.143 4.209 4.350 0.002 0.000 0.191 65 E C 2.088 178.804 176.600 0.193 0.000 0.985 65 E CA 1.110 57.603 56.400 0.154 0.000 0.801 65 E CB -0.190 29.682 29.700 0.287 0.000 0.750 65 E HN 0.255 nan 8.360 nan 0.000 0.452 66 C N 1.195 120.571 119.300 0.125 0.000 2.425 66 C HA -0.100 4.362 4.460 0.002 0.000 0.277 66 C C 2.371 177.344 174.990 -0.029 0.000 1.280 66 C CA 0.647 59.691 59.018 0.043 0.000 1.744 66 C CB -0.584 27.123 27.740 -0.054 0.000 1.989 66 C HN 0.372 nan 8.230 nan 0.000 0.491 67 K N 0.113 120.466 120.400 -0.078 0.000 2.209 67 K HA -0.154 4.168 4.320 0.002 0.000 0.204 67 K C 2.152 178.663 176.600 -0.148 0.000 1.048 67 K CA 0.951 57.152 56.287 -0.145 0.000 0.940 67 K CB -0.165 32.261 32.500 -0.123 0.000 0.729 67 K HN 0.496 nan 8.250 nan 0.000 0.451 68 Q N -0.437 119.289 119.800 -0.123 0.000 2.291 68 Q HA -0.123 4.219 4.340 0.002 0.000 0.205 68 Q C 1.247 177.056 176.000 -0.319 0.000 0.970 68 Q CA 1.404 57.074 55.803 -0.222 0.000 0.876 68 Q CB -0.021 28.559 28.738 -0.263 0.000 0.935 68 Q HN 0.488 nan 8.270 nan 0.000 0.455 69 Y N 0.111 120.304 120.300 -0.179 0.000 2.466 69 Y HA 0.053 4.604 4.550 0.003 0.000 0.272 69 Y C 2.167 177.925 175.900 -0.237 0.000 1.169 69 Y CA 0.208 58.193 58.100 -0.192 0.000 1.285 69 Y CB 0.198 38.529 38.460 -0.214 0.000 1.078 69 Y HN 0.002 nan 8.280 nan 0.000 0.523 70 K N 0.847 121.135 120.400 -0.187 0.000 2.032 70 K HA -0.222 4.099 4.320 0.002 0.000 0.209 70 K C 2.247 178.579 176.600 -0.446 0.000 1.048 70 K CA 1.461 57.526 56.287 -0.370 0.000 0.927 70 K CB -0.216 32.027 32.500 -0.427 0.000 0.712 70 K HN 0.265 nan 8.250 nan 0.000 0.441 71 A N 0.357 123.007 122.820 -0.283 0.000 2.015 71 A HA -0.064 4.258 4.320 0.002 0.000 0.219 71 A C 2.133 179.659 177.584 -0.096 0.000 1.163 71 A CA 1.358 53.297 52.037 -0.164 0.000 0.646 71 A CB -0.329 18.598 19.000 -0.122 0.000 0.806 71 A HN 0.188 nan 8.150 nan 0.000 0.448 72 V N -0.660 119.194 119.914 -0.101 0.000 2.379 72 V HA -0.184 3.938 4.120 0.002 0.000 0.245 72 V C 2.529 178.571 176.094 -0.087 0.000 1.044 72 V CA 1.769 64.043 62.300 -0.043 0.000 1.036 72 V CB -0.741 31.103 31.823 0.035 0.000 0.664 72 V HN 0.353 nan 8.190 nan 0.000 0.453 73 V N -0.811 119.006 119.914 -0.161 0.000 2.295 73 V HA -0.266 3.856 4.120 0.002 0.000 0.246 73 V C 2.356 178.287 176.094 -0.271 0.000 1.049 73 V CA 2.077 64.154 62.300 -0.373 0.000 1.024 73 V CB -0.778 30.880 31.823 -0.275 0.000 0.648 73 V HN 0.474 nan 8.190 nan 0.000 0.447 74 Y N 0.193 120.371 120.300 -0.204 0.000 2.181 74 Y HA -0.170 4.381 4.550 0.003 0.000 0.288 74 Y C 2.966 178.778 175.900 -0.147 0.000 1.146 74 Y CA 1.232 59.227 58.100 -0.174 0.000 1.164 74 Y CB -1.295 37.104 38.460 -0.102 0.000 0.982 74 Y HN 0.269 nan 8.280 nan 0.000 0.515 75 S N 0.006 115.740 115.700 0.057 0.000 2.368 75 S HA -0.198 4.274 4.470 0.002 0.000 0.225 75 S C 1.873 176.471 174.600 -0.003 0.000 1.030 75 S CA 1.592 59.806 58.200 0.022 0.000 0.999 75 S CB -0.487 62.725 63.200 0.020 0.000 0.844 75 S HN 0.608 nan 8.310 nan 0.000 0.459 76 N N -0.284 118.393 118.700 -0.038 0.000 2.120 76 N HA -0.096 4.646 4.740 0.002 0.000 0.188 76 N C 1.664 177.169 175.510 -0.010 0.000 1.024 76 N CA 1.747 54.793 53.050 -0.007 0.000 0.852 76 N CB -0.266 38.223 38.487 0.003 0.000 1.003 76 N HN 0.407 nan 8.380 nan 0.000 0.424 77 T N 1.255 115.744 114.554 -0.109 0.000 2.708 77 T HA -0.081 4.270 4.350 0.002 0.000 0.266 77 T C 1.890 176.544 174.700 -0.076 0.000 1.037 77 T CA 0.837 62.882 62.100 -0.092 0.000 1.146 77 T CB -0.152 68.623 68.868 -0.154 0.000 0.865 77 T HN 0.081 nan 8.240 nan 0.000 0.435 78 I N 1.262 121.791 120.570 -0.068 0.000 2.252 78 I HA -0.102 4.069 4.170 0.002 0.000 0.245 78 I C 2.602 178.702 176.117 -0.028 0.000 1.102 78 I CA 1.177 62.436 61.300 -0.069 0.000 1.385 78 I CB -0.635 37.327 38.000 -0.063 0.000 1.064 78 I HN 0.126 nan 8.210 nan 0.000 0.414 79 Q N -0.111 119.695 119.800 0.010 0.000 2.170 79 Q HA -0.110 4.231 4.340 0.002 0.000 0.203 79 Q C 2.442 178.483 176.000 0.069 0.000 0.976 79 Q CA 1.509 57.341 55.803 0.049 0.000 0.858 79 Q CB -0.424 28.351 28.738 0.062 0.000 0.907 79 Q HN 0.468 nan 8.270 nan 0.000 0.433 80 S N 0.951 116.686 115.700 0.058 0.000 2.345 80 S HA -0.116 4.355 4.470 0.002 0.000 0.220 80 S C 1.913 176.566 174.600 0.088 0.000 1.031 80 S CA 0.860 59.112 58.200 0.087 0.000 0.996 80 S CB -0.211 63.020 63.200 0.053 0.000 0.882 80 S HN 0.263 nan 8.310 nan 0.000 0.445 81 I N 1.904 122.485 120.570 0.018 0.000 2.315 81 I HA -0.063 4.108 4.170 0.002 0.000 0.248 81 I C 1.792 177.947 176.117 0.062 0.000 1.117 81 I CA 1.057 62.383 61.300 0.042 0.000 1.404 81 I CB -0.283 37.704 38.000 -0.022 0.000 1.071 81 I HN 0.250 nan 8.210 nan 0.000 0.419 82 I N 0.252 120.839 120.570 0.029 0.000 2.226 82 I HA -0.275 3.896 4.170 0.002 0.000 0.245 82 I C 2.556 178.746 176.117 0.122 0.000 1.100 82 I CA 1.221 62.561 61.300 0.066 0.000 1.374 82 I CB -0.619 37.431 38.000 0.082 0.000 1.057 82 I HN 0.270 nan 8.210 nan 0.000 0.413 83 A N 1.050 123.944 122.820 0.125 0.000 1.933 83 A HA -0.172 4.149 4.320 0.002 0.000 0.218 83 A C 2.264 179.886 177.584 0.063 0.000 1.175 83 A CA 1.470 53.587 52.037 0.133 0.000 0.628 83 A CB -0.744 18.383 19.000 0.212 0.000 0.814 83 A HN 0.389 nan 8.150 nan 0.000 0.444 84 I N -0.467 120.185 120.570 0.137 0.000 2.252 84 I HA -0.228 3.944 4.170 0.002 0.000 0.245 84 I C 2.252 178.359 176.117 -0.016 0.000 1.102 84 I CA 1.186 62.542 61.300 0.095 0.000 1.385 84 I CB -0.308 37.867 38.000 0.292 0.000 1.064 84 I HN 0.286 nan 8.210 nan 0.000 0.414 85 I N 0.408 121.017 120.570 0.064 0.000 2.286 85 I HA -0.290 3.882 4.170 0.002 0.000 0.248 85 I C 2.792 178.916 176.117 0.010 0.000 1.115 85 I CA 1.224 62.565 61.300 0.069 0.000 1.392 85 I CB -0.391 37.724 38.000 0.192 0.000 1.065 85 I HN 0.210 nan 8.210 nan 0.000 0.418 86 R N 1.268 121.778 120.500 0.017 0.000 2.081 86 R HA -0.162 4.180 4.340 0.002 0.000 0.235 86 R C 2.371 178.593 176.300 -0.131 0.000 1.131 86 R CA 1.561 57.650 56.100 -0.018 0.000 0.960 86 R CB -0.225 30.083 30.300 0.014 0.000 0.856 86 R HN 0.334 nan 8.270 nan 0.000 0.436 87 A N 0.776 123.421 122.820 -0.291 0.000 1.972 87 A HA -0.156 4.165 4.320 0.002 0.000 0.219 87 A C 2.168 179.578 177.584 -0.290 0.000 1.169 87 A CA 1.451 53.205 52.037 -0.470 0.000 0.635 87 A CB -0.407 17.811 19.000 -1.304 0.000 0.810 87 A HN 0.368 nan 8.150 nan 0.000 0.446 88 M N -0.633 118.827 119.600 -0.232 0.000 2.149 88 M HA -0.123 4.359 4.480 0.002 0.000 0.261 88 M C 2.258 178.463 176.300 -0.159 0.000 1.064 88 M CA 1.422 56.604 55.300 -0.197 0.000 1.102 88 M CB -0.505 31.933 32.600 -0.271 0.000 1.369 88 M HN 0.520 nan 8.290 nan 0.000 0.408 89 G N -0.229 108.493 108.800 -0.129 0.000 2.402 89 G HA2 -0.199 3.763 3.960 0.002 0.000 0.216 89 G HA3 -0.199 3.763 3.960 0.002 0.000 0.216 89 G C 1.595 176.452 174.900 -0.072 0.000 1.162 89 G CA 0.578 45.626 45.100 -0.087 0.000 0.777 89 G HN 0.365 nan 8.290 nan 0.000 0.539 90 R N -0.116 120.337 120.500 -0.078 0.000 2.081 90 R HA 0.106 4.448 4.340 0.002 0.000 0.235 90 R C 2.278 178.551 176.300 -0.045 0.000 1.131 90 R CA 0.962 57.030 56.100 -0.054 0.000 0.960 90 R CB -0.288 29.979 30.300 -0.056 0.000 0.856 90 R HN 0.377 nan 8.270 nan 0.000 0.436 91 L N 0.639 121.826 121.223 -0.060 0.000 2.558 91 L HA 0.081 4.422 4.340 0.002 0.000 0.225 91 L C 0.510 177.357 176.870 -0.039 0.000 1.128 91 L CA 0.020 54.839 54.840 -0.036 0.000 0.868 91 L CB 0.059 42.102 42.059 -0.026 0.000 1.006 91 L HN 0.165 nan 8.230 nan 0.000 0.454 92 K N 1.902 122.268 120.400 -0.056 0.000 3.585 92 K HA -0.149 4.173 4.320 0.002 0.000 0.275 92 K C -0.873 175.689 176.600 -0.062 0.000 1.026 92 K CA 0.505 56.759 56.287 -0.054 0.000 0.800 92 K CB -1.494 30.986 32.500 -0.033 0.000 1.401 92 K HN 0.305 nan 8.250 nan 0.000 0.453 93 I N 2.231 122.743 120.570 -0.097 0.000 2.406 93 I HA 0.241 4.412 4.170 0.002 0.000 0.290 93 I C 0.628 176.641 176.117 -0.173 0.000 0.999 93 I CA -0.862 60.374 61.300 -0.106 0.000 1.124 93 I CB 1.433 39.373 38.000 -0.101 0.000 1.289 93 I HN 0.056 nan 8.210 nan 0.000 0.441 94 D N 4.952 125.278 120.400 -0.123 0.000 2.312 94 D HA 0.308 4.949 4.640 0.002 0.000 0.248 94 D C -0.336 175.887 176.300 -0.128 0.000 1.086 94 D CA -0.123 53.800 54.000 -0.129 0.000 0.948 94 D CB 1.141 41.929 40.800 -0.021 0.000 1.162 94 D HN 0.058 nan 8.370 nan 0.000 0.446 95 F N 0.346 120.303 119.950 0.013 0.000 2.459 95 F HA 0.200 4.728 4.527 0.002 0.000 0.346 95 F C 1.868 177.671 175.800 0.004 0.000 1.128 95 F CA -0.076 57.931 58.000 0.012 0.000 1.268 95 F CB 0.629 39.638 39.000 0.014 0.000 1.161 95 F HN 0.393 nan 8.300 nan 0.000 0.583 96 G N 0.983 109.909 108.800 0.210 0.000 2.418 96 G HA2 -0.125 3.836 3.960 0.002 0.000 0.217 96 G HA3 -0.125 3.836 3.960 0.002 0.000 0.217 96 G C -0.005 174.950 174.900 0.092 0.000 1.158 96 G CA 0.527 45.691 45.100 0.106 0.000 0.771 96 G HN 0.526 nan 8.290 nan 0.000 0.545 97 D N -0.316 120.141 120.400 0.096 0.000 2.391 97 D HA 0.499 5.140 4.640 0.002 0.000 0.245 97 D C 1.075 177.396 176.300 0.035 0.000 1.069 97 D CA -0.036 53.990 54.000 0.043 0.000 0.831 97 D CB 1.877 42.678 40.800 0.002 0.000 1.204 97 D HN 0.062 nan 8.370 nan 0.000 0.503 98 A N 2.326 125.167 122.820 0.036 0.000 2.032 98 A HA -0.159 4.163 4.320 0.002 0.000 0.221 98 A C 1.994 179.552 177.584 -0.045 0.000 1.165 98 A CA 1.958 54.013 52.037 0.029 0.000 0.645 98 A CB -0.282 18.736 19.000 0.031 0.000 0.807 98 A HN 0.624 nan 8.150 nan 0.000 0.453 99 A N -0.546 122.235 122.820 -0.064 0.000 2.070 99 A HA -0.136 4.185 4.320 0.002 0.000 0.220 99 A C 2.041 179.518 177.584 -0.179 0.000 1.159 99 A CA 1.207 53.189 52.037 -0.092 0.000 0.656 99 A CB -0.387 18.572 19.000 -0.068 0.000 0.800 99 A HN 0.408 nan 8.150 nan 0.000 0.453 100 R N -0.320 120.001 120.500 -0.298 0.000 2.235 100 R HA 0.030 4.371 4.340 0.002 0.000 0.213 100 R C 2.227 178.079 176.300 -0.747 0.000 1.059 100 R CA 1.047 56.808 56.100 -0.566 0.000 0.997 100 R CB -1.049 28.757 30.300 -0.823 0.000 0.884 100 R HN 0.541 nan 8.270 nan 0.000 0.462 101 A N 1.600 124.116 122.820 -0.507 0.000 1.908 101 A HA -0.187 4.135 4.320 0.002 0.000 0.218 101 A C 1.652 179.159 177.584 -0.128 0.000 1.181 101 A CA 1.750 53.647 52.037 -0.234 0.000 0.627 101 A CB -0.263 18.729 19.000 -0.012 0.000 0.818 101 A HN 0.148 nan 8.150 nan 0.000 0.445 102 D N -0.112 120.216 120.400 -0.119 0.000 2.183 102 D HA -0.096 4.545 4.640 0.002 0.000 0.203 102 D C 1.213 177.468 176.300 -0.076 0.000 0.969 102 D CA 1.125 55.085 54.000 -0.066 0.000 0.842 102 D CB -0.336 40.431 40.800 -0.054 0.000 0.957 102 D HN 0.365 nan 8.370 nan 0.000 0.484 103 D N 0.695 121.013 120.400 -0.137 0.000 2.144 103 D HA -0.078 4.563 4.640 0.002 0.000 0.200 103 D C 2.033 178.272 176.300 -0.102 0.000 0.978 103 D CA 0.931 54.856 54.000 -0.124 0.000 0.833 103 D CB -0.140 40.566 40.800 -0.158 0.000 0.961 103 D HN 0.099 nan 8.370 nan 0.000 0.470 104 A N 1.066 123.818 122.820 -0.114 0.000 1.933 104 A HA -0.189 4.133 4.320 0.002 0.000 0.218 104 A C 2.184 179.846 177.584 0.131 0.000 1.175 104 A CA 1.161 53.210 52.037 0.020 0.000 0.628 104 A CB -0.374 18.726 19.000 0.168 0.000 0.814 104 A HN 0.125 nan 8.150 nan 0.000 0.444 105 R N -1.263 119.308 120.500 0.117 0.000 2.073 105 R HA -0.164 4.177 4.340 0.002 0.000 0.234 105 R C 2.463 178.839 176.300 0.128 0.000 1.134 105 R CA 1.670 57.870 56.100 0.165 0.000 0.952 105 R CB -0.293 30.058 30.300 0.085 0.000 0.850 105 R HN 0.590 nan 8.270 nan 0.000 0.433 106 Q N 0.949 120.770 119.800 0.037 0.000 2.224 106 Q HA -0.118 4.223 4.340 0.002 0.000 0.203 106 Q C 1.897 177.880 176.000 -0.028 0.000 0.970 106 Q CA 0.956 56.762 55.803 0.005 0.000 0.865 106 Q CB -0.155 28.567 28.738 -0.026 0.000 0.922 106 Q HN 0.211 nan 8.270 nan 0.000 0.445 107 L N -0.613 120.553 121.223 -0.094 0.000 2.012 107 L HA -0.137 4.204 4.340 0.002 0.000 0.210 107 L C 1.600 178.312 176.870 -0.264 0.000 1.073 107 L CA 1.887 56.585 54.840 -0.237 0.000 0.748 107 L CB -0.655 41.161 42.059 -0.406 0.000 0.891 107 L HN 0.251 nan 8.230 nan 0.000 0.431 108 F N -1.344 118.611 119.950 0.007 0.000 2.259 108 F HA -0.084 4.445 4.527 0.003 0.000 0.298 108 F C 2.352 178.154 175.800 0.004 0.000 1.088 108 F CA 1.180 59.186 58.000 0.010 0.000 1.358 108 F CB -0.896 38.114 39.000 0.016 0.000 1.040 108 F HN -0.109 nan 8.300 nan 0.000 0.505 109 V N 0.018 120.019 119.914 0.146 0.000 2.515 109 V HA -0.223 3.899 4.120 0.002 0.000 0.250 109 V C 2.002 178.118 176.094 0.038 0.000 1.058 109 V CA 1.513 63.862 62.300 0.081 0.000 1.064 109 V CB -0.447 31.407 31.823 0.053 0.000 0.675 109 V HN 0.322 nan 8.190 nan 0.000 0.461 110 L N -0.573 120.653 121.223 0.006 0.000 2.556 110 L HA 0.255 4.597 4.340 0.002 0.000 0.226 110 L C 2.527 179.383 176.870 -0.025 0.000 1.089 110 L CA 0.668 55.497 54.840 -0.018 0.000 0.864 110 L CB -0.577 41.456 42.059 -0.044 0.000 1.067 110 L HN 0.256 nan 8.230 nan 0.000 0.477 111 A N 1.117 123.918 122.820 -0.031 0.000 1.948 111 A HA -0.183 4.139 4.320 0.002 0.000 0.220 111 A C 2.381 179.972 177.584 0.011 0.000 1.177 111 A CA 1.879 53.894 52.037 -0.036 0.000 0.636 111 A CB -1.166 17.805 19.000 -0.048 0.000 0.815 111 A HN 0.430 nan 8.150 nan 0.000 0.449 112 G N -0.576 108.248 108.800 0.039 0.000 2.475 112 G HA2 -0.065 3.897 3.960 0.002 0.000 0.220 112 G HA3 -0.065 3.897 3.960 0.002 0.000 0.220 112 G C 1.662 176.604 174.900 0.070 0.000 1.125 112 G CA 1.482 46.615 45.100 0.055 0.000 0.755 112 G HN 0.855 nan 8.290 nan 0.000 0.565 113 A N 1.152 124.012 122.820 0.066 0.000 1.898 113 A HA 0.288 4.610 4.320 0.002 0.000 0.216 113 A C 2.853 180.534 177.584 0.162 0.000 1.181 113 A CA 2.140 54.254 52.037 0.128 0.000 0.620 113 A CB -0.831 18.223 19.000 0.089 0.000 0.819 113 A HN 0.821 nan 8.150 nan 0.000 0.442 114 A N 0.269 123.128 122.820 0.065 0.000 1.873 114 A HA -0.258 4.064 4.320 0.002 0.000 0.218 114 A C 1.841 179.509 177.584 0.139 0.000 1.193 114 A CA 1.858 53.931 52.037 0.060 0.000 0.629 114 A CB -0.758 18.224 19.000 -0.029 0.000 0.826 114 A HN 0.652 nan 8.150 nan 0.000 0.447 115 E N -0.341 119.914 120.200 0.092 0.000 2.267 115 E HA -0.168 4.183 4.350 0.002 0.000 0.197 115 E C 1.159 177.801 176.600 0.069 0.000 0.998 115 E CA 1.060 57.504 56.400 0.073 0.000 0.830 115 E CB -0.057 29.678 29.700 0.059 0.000 0.751 115 E HN 0.559 nan 8.360 nan 0.000 0.491 116 E N -0.634 119.635 120.200 0.115 0.000 2.479 116 E HA 0.072 4.423 4.350 0.002 0.000 0.193 116 E C 1.030 177.590 176.600 -0.066 0.000 1.049 116 E CA 0.497 56.967 56.400 0.116 0.000 0.870 116 E CB 0.961 30.833 29.700 0.287 0.000 0.944 116 E HN 0.343 nan 8.360 nan 0.000 0.492 117 G N 1.075 109.842 108.800 -0.055 0.000 2.131 117 G HA2 -0.241 3.721 3.960 0.002 0.000 0.223 117 G HA3 -0.241 3.721 3.960 0.002 0.000 0.223 117 G C -0.246 174.462 174.900 -0.319 0.000 0.990 117 G CA -0.305 44.659 45.100 -0.226 0.000 0.671 117 G HN 0.138 nan 8.290 nan 0.000 0.521 118 F N -0.667 119.439 119.950 0.262 0.000 2.507 118 F HA 0.813 5.341 4.527 0.003 0.000 0.325 118 F C 0.260 176.024 175.800 -0.061 0.000 1.116 118 F CA -1.357 56.733 58.000 0.150 0.000 0.930 118 F CB 2.218 41.255 39.000 0.062 0.000 1.146 118 F HN 0.011 nan 8.300 nan 0.000 0.447 119 M N 4.088 123.690 119.600 0.003 0.000 1.980 119 M HA 0.293 4.775 4.480 0.002 0.000 0.282 119 M C -0.324 175.908 176.300 -0.114 0.000 0.878 119 M CA -0.659 54.453 55.300 -0.315 0.000 0.900 119 M CB 0.424 32.501 32.600 -0.873 0.000 1.577 119 M HN 0.615 nan 8.290 nan 0.000 0.396 120 T N 1.029 115.543 114.554 -0.066 0.000 2.856 120 T HA 0.564 4.915 4.350 0.002 0.000 0.306 120 T C 1.256 175.917 174.700 -0.066 0.000 1.062 120 T CA -0.062 62.014 62.100 -0.041 0.000 1.083 120 T CB 0.980 69.826 68.868 -0.037 0.000 0.984 120 T HN 0.710 nan 8.240 nan 0.000 0.542 121 A N 0.327 123.121 122.820 -0.044 0.000 1.972 121 A HA -0.061 4.260 4.320 0.002 0.000 0.219 121 A C 2.307 179.858 177.584 -0.055 0.000 1.169 121 A CA 1.753 53.762 52.037 -0.048 0.000 0.635 121 A CB -1.026 17.956 19.000 -0.030 0.000 0.810 121 A HN 1.052 nan 8.150 nan 0.000 0.446 122 E N -0.493 119.676 120.200 -0.051 0.000 2.051 122 E HA -0.200 4.151 4.350 0.002 0.000 0.192 122 E C 1.903 178.463 176.600 -0.067 0.000 0.991 122 E CA 1.401 57.770 56.400 -0.052 0.000 0.799 122 E CB -0.222 29.452 29.700 -0.044 0.000 0.748 122 E HN 0.433 nan 8.360 nan 0.000 0.449 123 L N 0.972 122.146 121.223 -0.082 0.000 2.046 123 L HA -0.043 4.298 4.340 0.002 0.000 0.208 123 L C 2.277 179.075 176.870 -0.120 0.000 1.077 123 L CA 2.183 56.960 54.840 -0.105 0.000 0.747 123 L CB -0.809 41.175 42.059 -0.124 0.000 0.896 123 L HN 0.199 nan 8.230 nan 0.000 0.432 124 A N -0.478 122.266 122.820 -0.126 0.000 1.902 124 A HA -0.079 4.243 4.320 0.002 0.000 0.217 124 A C 2.342 179.873 177.584 -0.087 0.000 1.181 124 A CA 1.576 53.537 52.037 -0.127 0.000 0.623 124 A CB -1.569 17.355 19.000 -0.125 0.000 0.818 124 A HN 0.533 nan 8.150 nan 0.000 0.443 125 G N -0.666 108.092 108.800 -0.070 0.000 2.418 125 G HA2 -0.097 3.865 3.960 0.002 0.000 0.217 125 G HA3 -0.097 3.865 3.960 0.002 0.000 0.217 125 G C 1.522 176.392 174.900 -0.051 0.000 1.158 125 G CA 1.171 46.240 45.100 -0.052 0.000 0.771 125 G HN 0.305 nan 8.290 nan 0.000 0.545 126 V N 1.199 121.074 119.914 -0.064 0.000 2.295 126 V HA -0.167 3.955 4.120 0.002 0.000 0.246 126 V C 2.812 178.871 176.094 -0.059 0.000 1.049 126 V CA 1.685 63.943 62.300 -0.069 0.000 1.024 126 V CB -0.368 31.404 31.823 -0.084 0.000 0.648 126 V HN 0.404 nan 8.190 nan 0.000 0.447 127 I N -0.299 120.230 120.570 -0.068 0.000 2.226 127 I HA -0.267 3.905 4.170 0.002 0.000 0.245 127 I C 2.561 178.689 176.117 0.019 0.000 1.100 127 I CA 1.787 63.057 61.300 -0.050 0.000 1.374 127 I CB -0.452 37.486 38.000 -0.104 0.000 1.057 127 I HN 0.287 nan 8.210 nan 0.000 0.413 128 K N 1.302 121.706 120.400 0.007 0.000 2.026 128 K HA -0.184 4.137 4.320 0.002 0.000 0.208 128 K C 2.346 178.996 176.600 0.083 0.000 1.048 128 K CA 1.453 57.778 56.287 0.063 0.000 0.929 128 K CB -0.025 32.486 32.500 0.018 0.000 0.713 128 K HN 0.200 nan 8.250 nan 0.000 0.439 129 R N 0.366 120.881 120.500 0.025 0.000 2.096 129 R HA -0.081 4.260 4.340 0.002 0.000 0.235 129 R C 2.453 178.766 176.300 0.021 0.000 1.127 129 R CA 1.272 57.375 56.100 0.004 0.000 0.968 129 R CB -0.306 29.973 30.300 -0.034 0.000 0.861 129 R HN 0.243 nan 8.270 nan 0.000 0.440 130 L N -0.545 120.704 121.223 0.043 0.000 2.027 130 L HA -0.181 4.161 4.340 0.002 0.000 0.206 130 L C 2.459 179.444 176.870 0.193 0.000 1.074 130 L CA 1.205 56.101 54.840 0.094 0.000 0.745 130 L CB -0.528 41.587 42.059 0.093 0.000 0.898 130 L HN 0.444 nan 8.230 nan 0.000 0.433 131 W N 1.666 122.953 121.300 -0.022 0.000 2.350 131 W HA -0.226 4.435 4.660 0.002 0.000 0.289 131 W C 1.946 178.443 176.519 -0.036 0.000 1.215 131 W CA 1.232 58.552 57.345 -0.042 0.000 1.236 131 W CB 0.124 29.535 29.460 -0.081 0.000 1.130 131 W HN 0.125 nan 8.180 nan 0.000 0.541 132 K N 0.054 120.420 120.400 -0.057 0.000 2.418 132 K HA -0.078 4.244 4.320 0.002 0.000 0.195 132 K C 0.215 176.740 176.600 -0.125 0.000 1.035 132 K CA 0.280 56.463 56.287 -0.174 0.000 1.003 132 K CB -0.282 32.175 32.500 -0.070 0.000 0.793 132 K HN -0.022 nan 8.250 nan 0.000 0.494 133 D N 0.458 120.832 120.400 -0.042 0.000 2.455 133 D HA -0.055 4.587 4.640 0.002 0.000 0.241 133 D C 1.098 177.393 176.300 -0.009 0.000 1.138 133 D CA 0.045 54.054 54.000 0.016 0.000 0.877 133 D CB 1.041 41.918 40.800 0.129 0.000 1.187 133 D HN 0.057 nan 8.370 nan 0.000 0.451 134 S N 1.915 117.616 115.700 0.002 0.000 2.402 134 S HA -0.089 4.382 4.470 0.002 0.000 0.229 134 S C 2.031 176.639 174.600 0.014 0.000 1.021 134 S CA 0.709 58.903 58.200 -0.011 0.000 0.974 134 S CB -0.401 62.797 63.200 -0.004 0.000 0.800 134 S HN 0.579 nan 8.310 nan 0.000 0.484 135 G N 1.319 110.152 108.800 0.054 0.000 2.394 135 G HA2 -0.049 3.912 3.960 0.002 0.000 0.215 135 G HA3 -0.049 3.912 3.960 0.002 0.000 0.215 135 G C 1.418 176.335 174.900 0.029 0.000 1.165 135 G CA 0.791 45.910 45.100 0.031 0.000 0.784 135 G HN 0.461 nan 8.290 nan 0.000 0.535 136 V N 0.502 120.469 119.914 0.088 0.000 2.343 136 V HA -0.178 3.943 4.120 0.002 0.000 0.247 136 V C 2.994 179.150 176.094 0.103 0.000 1.051 136 V CA 1.742 64.113 62.300 0.120 0.000 1.036 136 V CB -0.307 31.634 31.823 0.197 0.000 0.654 136 V HN 0.274 nan 8.190 nan 0.000 0.451 137 Q N -0.239 119.558 119.800 -0.004 0.000 2.119 137 Q HA -0.105 4.237 4.340 0.002 0.000 0.201 137 Q C 2.456 178.516 176.000 0.099 0.000 0.972 137 Q CA 1.819 57.606 55.803 -0.026 0.000 0.847 137 Q CB -0.658 27.988 28.738 -0.153 0.000 0.903 137 Q HN 0.649 nan 8.270 nan 0.000 0.433 138 A N 0.186 123.041 122.820 0.057 0.000 1.902 138 A HA -0.206 4.115 4.320 0.002 0.000 0.217 138 A C 2.501 180.139 177.584 0.091 0.000 1.181 138 A CA 1.602 53.672 52.037 0.055 0.000 0.623 138 A CB -1.135 17.880 19.000 0.025 0.000 0.818 138 A HN 0.509 nan 8.150 nan 0.000 0.443 139 C N -1.662 117.708 119.300 0.117 0.000 2.446 139 C HA -0.037 4.425 4.460 0.002 0.000 0.277 139 C C 2.418 177.599 174.990 0.317 0.000 1.275 139 C CA 0.988 60.105 59.018 0.165 0.000 1.727 139 C CB -1.548 26.245 27.740 0.087 0.000 2.010 139 C HN 0.664 nan 8.230 nan 0.000 0.486 140 F N 2.606 122.675 119.950 0.199 0.000 2.126 140 F HA -0.095 4.433 4.527 0.002 0.000 0.299 140 F C 2.011 177.903 175.800 0.154 0.000 1.096 140 F CA 2.050 60.202 58.000 0.252 0.000 1.255 140 F CB -0.737 38.402 39.000 0.233 0.000 0.997 140 F HN 0.266 nan 8.300 nan 0.000 0.479 141 N N 0.659 119.325 118.700 -0.055 0.000 2.571 141 N HA -0.044 4.697 4.740 0.002 0.000 0.189 141 N C 0.722 176.146 175.510 -0.143 0.000 1.154 141 N CA 0.549 53.485 53.050 -0.190 0.000 0.907 141 N CB -0.199 38.270 38.487 -0.030 0.000 0.977 141 N HN 0.461 nan 8.380 nan 0.000 0.449 142 R N -0.128 120.337 120.500 -0.057 0.000 2.613 142 R HA 0.126 4.467 4.340 0.002 0.000 0.361 142 R C 1.451 177.694 176.300 -0.095 0.000 1.072 142 R CA -0.049 56.041 56.100 -0.017 0.000 1.089 142 R CB 0.319 30.672 30.300 0.089 0.000 1.343 142 R HN 0.110 nan 8.270 nan 0.000 0.571 143 S N 1.212 116.703 115.700 -0.348 0.000 2.465 143 S HA -0.242 4.230 4.470 0.002 0.000 0.241 143 S C 1.890 176.079 174.600 -0.684 0.000 1.000 143 S CA 1.022 58.702 58.200 -0.868 0.000 0.964 143 S CB -0.215 62.586 63.200 -0.665 0.000 0.763 143 S HN 0.482 nan 8.310 nan 0.000 0.512 144 R N 1.252 121.534 120.500 -0.363 0.000 2.285 144 R HA 0.100 4.441 4.340 0.002 0.000 0.213 144 R C 1.496 177.689 176.300 -0.179 0.000 1.068 144 R CA 1.337 57.285 56.100 -0.252 0.000 1.004 144 R CB -0.516 29.670 30.300 -0.190 0.000 0.873 144 R HN 0.494 nan 8.270 nan 0.000 0.467 145 E N 0.091 120.209 120.200 -0.136 0.000 2.481 145 E HA 0.006 4.357 4.350 0.002 0.000 0.195 145 E C -0.541 176.151 176.600 0.152 0.000 1.047 145 E CA 0.392 56.813 56.400 0.035 0.000 0.867 145 E CB 0.151 29.928 29.700 0.128 0.000 0.858 145 E HN 0.509 nan 8.360 nan 0.000 0.513 146 Y N -2.640 117.655 120.300 -0.009 0.000 2.840 146 Y HA 0.428 4.979 4.550 0.003 0.000 0.324 146 Y C -1.034 174.874 175.900 0.013 0.000 1.378 146 Y CA -1.568 56.537 58.100 0.008 0.000 1.077 146 Y CB 0.580 39.053 38.460 0.022 0.000 1.361 146 Y HN -0.383 nan 8.280 nan 0.000 0.459 147 Q N 1.847 121.756 119.800 0.181 0.000 2.331 147 Q HA 0.520 4.862 4.340 0.002 0.000 0.257 147 Q C -1.680 174.400 176.000 0.133 0.000 0.957 147 Q CA -0.453 55.396 55.803 0.077 0.000 0.923 147 Q CB 2.052 30.848 28.738 0.097 0.000 1.212 147 Q HN 0.723 nan 8.270 nan 0.000 0.443 148 L N 3.304 124.535 121.223 0.014 0.000 2.436 148 L HA 0.416 4.757 4.340 0.002 0.000 0.268 148 L C -0.861 176.056 176.870 0.077 0.000 0.974 148 L CA -0.480 54.417 54.840 0.095 0.000 0.826 148 L CB 1.729 43.831 42.059 0.071 0.000 1.291 148 L HN 0.383 nan 8.230 nan 0.000 0.406 149 N N 3.058 121.827 118.700 0.115 0.000 2.356 149 N HA -0.029 4.712 4.740 0.002 0.000 0.252 149 N C 0.369 175.939 175.510 0.100 0.000 1.241 149 N CA 0.177 53.288 53.050 0.101 0.000 0.861 149 N CB 0.666 39.227 38.487 0.124 0.000 1.075 149 N HN 0.617 nan 8.380 nan 0.000 0.461 150 D N 0.474 120.913 120.400 0.065 0.000 2.218 150 D HA -0.081 4.561 4.640 0.002 0.000 0.204 150 D C 0.493 176.829 176.300 0.060 0.000 0.976 150 D CA 1.194 55.227 54.000 0.057 0.000 0.853 150 D CB 0.122 40.937 40.800 0.024 0.000 0.939 150 D HN 0.376 nan 8.370 nan 0.000 0.481 151 S N 0.361 116.081 115.700 0.034 0.000 2.671 151 S HA 0.208 4.679 4.470 0.002 0.000 0.220 151 S C 1.811 176.432 174.600 0.035 0.000 0.951 151 S CA 0.102 58.276 58.200 -0.043 0.000 0.932 151 S CB 0.532 63.617 63.200 -0.192 0.000 0.777 151 S HN 0.268 nan 8.310 nan 0.000 0.508 152 A N 2.334 125.219 122.820 0.108 0.000 1.859 152 A HA -0.057 4.264 4.320 0.002 0.000 0.217 152 A C 2.387 179.866 177.584 -0.175 0.000 1.198 152 A CA 1.830 53.894 52.037 0.045 0.000 0.629 152 A CB -1.236 17.855 19.000 0.152 0.000 0.830 152 A HN 0.569 nan 8.150 nan 0.000 0.446 153 A N -1.840 120.939 122.820 -0.068 0.000 1.933 153 A HA -0.097 4.224 4.320 0.002 0.000 0.218 153 A C 2.130 179.643 177.584 -0.118 0.000 1.175 153 A CA 1.711 53.661 52.037 -0.144 0.000 0.628 153 A CB -0.859 18.259 19.000 0.197 0.000 0.814 153 A HN 0.788 nan 8.150 nan 0.000 0.444 154 Y N -0.673 119.521 120.300 -0.176 0.000 2.114 154 Y HA -0.318 4.233 4.550 0.002 0.000 0.282 154 Y C 2.157 177.900 175.900 -0.262 0.000 1.165 154 Y CA 2.326 60.276 58.100 -0.249 0.000 1.148 154 Y CB -0.451 37.766 38.460 -0.406 0.000 0.972 154 Y HN 0.378 nan 8.280 nan 0.000 0.504 155 Y N -0.406 119.839 120.300 -0.092 0.000 2.243 155 Y HA -0.113 4.438 4.550 0.002 0.000 0.293 155 Y C 2.367 178.054 175.900 -0.356 0.000 1.124 155 Y CA 1.240 59.221 58.100 -0.198 0.000 1.159 155 Y CB -0.849 37.578 38.460 -0.055 0.000 1.008 155 Y HN 0.092 nan 8.280 nan 0.000 0.527 156 L N -0.071 120.922 121.223 -0.382 0.000 2.191 156 L HA -0.213 4.129 4.340 0.002 0.000 0.212 156 L C 1.560 178.099 176.870 -0.552 0.000 1.103 156 L CA 1.040 55.422 54.840 -0.763 0.000 0.769 156 L CB -0.408 40.590 42.059 -1.768 0.000 0.908 156 L HN 0.241 nan 8.230 nan 0.000 0.438 157 N N -0.821 117.698 118.700 -0.302 0.000 2.467 157 N HA -0.092 4.650 4.740 0.002 0.000 0.184 157 N C 0.601 176.042 175.510 -0.115 0.000 1.106 157 N CA 0.760 53.787 53.050 -0.037 0.000 0.892 157 N CB 0.116 38.617 38.487 0.024 0.000 0.969 157 N HN 0.220 nan 8.380 nan 0.000 0.454 158 D N 0.078 120.355 120.400 -0.206 0.000 2.538 158 D HA 0.085 4.726 4.640 0.002 0.000 0.231 158 D C 1.482 177.688 176.300 -0.158 0.000 1.229 158 D CA -0.307 53.576 54.000 -0.194 0.000 0.828 158 D CB 0.438 41.056 40.800 -0.302 0.000 1.035 158 D HN -0.003 nan 8.370 nan 0.000 0.495 159 L N 0.847 121.984 121.223 -0.144 0.000 2.043 159 L HA -0.172 4.170 4.340 0.002 0.000 0.212 159 L C 1.532 178.325 176.870 -0.129 0.000 1.075 159 L CA 1.853 56.606 54.840 -0.145 0.000 0.752 159 L CB -0.128 41.857 42.059 -0.124 0.000 0.891 159 L HN -0.024 nan 8.230 nan 0.000 0.432 160 D N -1.095 119.251 120.400 -0.090 0.000 2.149 160 D HA -0.227 4.414 4.640 0.002 0.000 0.198 160 D C 2.256 178.511 176.300 -0.075 0.000 0.990 160 D CA 1.236 55.195 54.000 -0.069 0.000 0.839 160 D CB -0.063 40.712 40.800 -0.043 0.000 0.948 160 D HN 0.397 nan 8.370 nan 0.000 0.460 161 R N 0.915 121.362 120.500 -0.090 0.000 2.062 161 R HA -0.029 4.313 4.340 0.002 0.000 0.226 161 R C 2.595 178.789 176.300 -0.177 0.000 1.125 161 R CA 0.726 56.783 56.100 -0.072 0.000 0.966 161 R CB -0.189 30.084 30.300 -0.044 0.000 0.861 161 R HN 0.257 nan 8.270 nan 0.000 0.433 162 I N -2.029 118.323 120.570 -0.363 0.000 2.830 162 I HA 0.125 4.296 4.170 0.002 0.000 0.263 162 I C 1.697 177.497 176.117 -0.530 0.000 1.230 162 I CA 1.289 62.035 61.300 -0.924 0.000 1.480 162 I CB -0.064 37.504 38.000 -0.720 0.000 1.095 162 I HN 0.057 nan 8.210 nan 0.000 0.455 163 A N 0.355 123.029 122.820 -0.243 0.000 2.275 163 A HA 0.181 4.502 4.320 0.002 0.000 0.212 163 A C 1.131 178.696 177.584 -0.031 0.000 1.201 163 A CA -0.170 51.782 52.037 -0.141 0.000 0.843 163 A CB -0.329 18.577 19.000 -0.156 0.000 0.873 163 A HN 0.565 nan 8.150 nan 0.000 0.492 164 Q N 0.721 120.520 119.800 -0.003 0.000 2.395 164 Q HA 0.170 4.512 4.340 0.002 0.000 0.271 164 Q C -2.339 173.733 176.000 0.121 0.000 1.026 164 Q CA -1.550 54.288 55.803 0.058 0.000 0.900 164 Q CB 0.008 28.790 28.738 0.074 0.000 1.266 164 Q HN 0.180 nan 8.270 nan 0.000 0.430 165 P HA -0.072 nan 4.420 nan 0.000 0.268 165 P C -0.777 176.595 177.300 0.121 0.000 1.204 165 P CA 0.240 63.404 63.100 0.106 0.000 0.768 165 P CB 0.451 32.194 31.700 0.071 0.000 0.842 166 N N -0.301 118.476 118.700 0.128 0.000 2.747 166 N HA -0.246 4.496 4.740 0.002 0.000 0.249 166 N C -0.295 175.277 175.510 0.103 0.000 1.107 166 N CA 0.535 53.640 53.050 0.093 0.000 0.707 166 N CB -1.971 36.552 38.487 0.059 0.000 1.054 166 N HN 0.533 nan 8.380 nan 0.000 0.555 167 Y N 1.491 121.814 120.300 0.038 0.000 2.712 167 Y HA 0.288 4.840 4.550 0.003 0.000 0.333 167 Y C 0.420 176.306 175.900 -0.024 0.000 1.225 167 Y CA 0.248 58.362 58.100 0.024 0.000 1.499 167 Y CB 0.388 38.890 38.460 0.070 0.000 1.288 167 Y HN 0.160 nan 8.280 nan 0.000 0.575 168 I N 9.153 129.346 120.570 -0.629 0.000 2.439 168 I HA 0.292 4.463 4.170 0.002 0.000 0.285 168 I C -2.360 173.266 176.117 -0.818 0.000 1.021 168 I CA -2.275 58.630 61.300 -0.659 0.000 1.091 168 I CB 1.823 39.663 38.000 -0.266 0.000 1.242 168 I HN 0.546 nan 8.210 nan 0.000 0.439 169 P HA -0.006 nan 4.420 nan 0.000 0.264 169 P C -0.031 177.171 177.300 -0.164 0.000 1.183 169 P CA 0.149 63.004 63.100 -0.409 0.000 0.763 169 P CB 0.370 31.918 31.700 -0.254 0.000 0.807 170 T N -0.067 114.479 114.554 -0.013 0.000 2.824 170 T HA 0.108 4.459 4.350 0.002 0.000 0.277 170 T C 1.281 175.948 174.700 -0.056 0.000 0.975 170 T CA -0.568 61.529 62.100 -0.005 0.000 0.966 170 T CB 0.529 69.435 68.868 0.063 0.000 1.054 170 T HN 0.256 nan 8.240 nan 0.000 0.533 171 Q N 0.052 119.821 119.800 -0.052 0.000 2.096 171 Q HA -0.181 4.160 4.340 0.002 0.000 0.204 171 Q C 2.232 178.153 176.000 -0.132 0.000 0.982 171 Q CA 1.827 57.576 55.803 -0.090 0.000 0.850 171 Q CB -0.657 28.059 28.738 -0.036 0.000 0.901 171 Q HN 0.857 nan 8.270 nan 0.000 0.422 172 Q N 1.162 120.920 119.800 -0.069 0.000 2.124 172 Q HA -0.143 4.198 4.340 0.002 0.000 0.202 172 Q C 1.321 177.236 176.000 -0.142 0.000 0.977 172 Q CA 1.575 57.316 55.803 -0.104 0.000 0.850 172 Q CB -0.099 28.635 28.738 -0.007 0.000 0.901 172 Q HN 0.264 nan 8.270 nan 0.000 0.429 173 D N -0.855 119.564 120.400 0.033 0.000 2.123 173 D HA -0.137 4.505 4.640 0.002 0.000 0.196 173 D C 1.840 178.128 176.300 -0.022 0.000 0.992 173 D CA 1.379 55.486 54.000 0.178 0.000 0.833 173 D CB -0.148 40.838 40.800 0.310 0.000 0.954 173 D HN 0.183 nan 8.370 nan 0.000 0.455 174 V N 0.937 120.696 119.914 -0.259 0.000 2.307 174 V HA -0.197 3.925 4.120 0.002 0.000 0.245 174 V C 2.646 178.446 176.094 -0.489 0.000 1.045 174 V CA 1.053 62.988 62.300 -0.607 0.000 1.024 174 V CB -0.458 30.731 31.823 -1.056 0.000 0.651 174 V HN 0.182 nan 8.190 nan 0.000 0.449 175 L N -0.467 120.534 121.223 -0.370 0.000 2.127 175 L HA -0.139 4.203 4.340 0.002 0.000 0.211 175 L C 2.635 179.352 176.870 -0.256 0.000 1.089 175 L CA 1.282 55.951 54.840 -0.285 0.000 0.757 175 L CB -0.476 41.439 42.059 -0.240 0.000 0.899 175 L HN 0.227 nan 8.230 nan 0.000 0.434 176 R N -0.154 120.164 120.500 -0.303 0.000 2.275 176 R HA 0.029 4.371 4.340 0.002 0.000 0.199 176 R C 0.884 177.153 176.300 -0.052 0.000 0.989 176 R CA 0.477 56.374 56.100 -0.340 0.000 1.016 176 R CB -0.852 28.945 30.300 -0.839 0.000 0.918 176 R HN 0.427 nan 8.270 nan 0.000 0.473 177 T N -0.398 114.179 114.554 0.039 0.000 2.900 177 T HA 0.183 4.535 4.350 0.002 0.000 0.307 177 T C 0.272 175.019 174.700 0.078 0.000 1.065 177 T CA -0.549 61.632 62.100 0.134 0.000 1.105 177 T CB 1.639 70.565 68.868 0.097 0.000 0.979 177 T HN 0.095 nan 8.240 nan 0.000 0.544 178 R N 1.212 121.776 120.500 0.106 0.000 2.451 178 R HA 0.589 4.931 4.340 0.002 0.000 0.307 178 R C -2.089 174.256 176.300 0.075 0.000 0.965 178 R CA -0.742 55.405 56.100 0.078 0.000 0.865 178 R CB 1.376 31.726 30.300 0.083 0.000 1.174 178 R HN 0.597 nan 8.270 nan 0.000 0.455 179 V N 6.118 126.072 119.914 0.067 0.000 2.555 179 V HA 0.272 4.394 4.120 0.002 0.000 0.283 179 V C -2.214 173.915 176.094 0.060 0.000 1.020 179 V CA -1.478 60.859 62.300 0.062 0.000 0.883 179 V CB 1.694 33.554 31.823 0.062 0.000 1.030 179 V HN 0.828 nan 8.190 nan 0.000 0.448 180 P HA 0.152 nan 4.420 nan 0.000 0.264 180 P C 0.083 177.424 177.300 0.067 0.000 1.183 180 P CA 0.378 63.517 63.100 0.065 0.000 0.763 180 P CB 0.317 32.056 31.700 0.066 0.000 0.807 181 T N 2.328 116.927 114.554 0.075 0.000 2.832 181 T HA 0.432 4.783 4.350 0.002 0.000 0.296 181 T C 0.169 174.925 174.700 0.093 0.000 0.968 181 T CA -0.285 61.863 62.100 0.080 0.000 1.107 181 T CB 0.110 69.027 68.868 0.082 0.000 0.916 181 T HN 0.511 nan 8.240 nan 0.000 0.517 182 T N 0.147 114.751 114.554 0.083 0.000 2.848 182 T HA 0.761 5.113 4.350 0.002 0.000 0.285 182 T C 0.396 175.149 174.700 0.087 0.000 0.995 182 T CA -0.136 62.015 62.100 0.086 0.000 0.970 182 T CB 1.571 70.478 68.868 0.066 0.000 0.976 182 T HN 1.104 nan 8.240 nan 0.000 0.441 183 G N 2.135 110.998 108.800 0.105 0.000 2.615 183 G HA2 -0.045 3.916 3.960 0.002 0.000 0.218 183 G HA3 -0.045 3.916 3.960 0.002 0.000 0.218 183 G C -0.879 174.097 174.900 0.127 0.000 1.339 183 G CA -0.411 44.750 45.100 0.102 0.000 0.884 183 G HN 1.076 nan 8.290 nan 0.000 0.559 184 I N 0.065 120.708 120.570 0.122 0.000 2.436 184 I HA 0.499 4.671 4.170 0.002 0.000 0.289 184 I C 0.162 176.357 176.117 0.130 0.000 1.010 184 I CA -1.029 60.366 61.300 0.158 0.000 1.098 184 I CB 1.965 40.091 38.000 0.209 0.000 1.266 184 I HN 0.395 nan 8.210 nan 0.000 0.434 185 V N 5.708 125.690 119.914 0.113 0.000 2.427 185 V HA 0.347 4.469 4.120 0.002 0.000 0.286 185 V C -0.092 175.996 176.094 -0.009 0.000 1.034 185 V CA -0.502 61.829 62.300 0.052 0.000 0.893 185 V CB 1.673 33.520 31.823 0.041 0.000 0.982 185 V HN 0.724 nan 8.190 nan 0.000 0.452 186 E N 2.778 122.918 120.200 -0.100 0.000 2.191 186 E HA 0.591 4.942 4.350 0.002 0.000 0.263 186 E C -1.145 175.320 176.600 -0.226 0.000 0.881 186 E CA -0.390 55.815 56.400 -0.325 0.000 0.757 186 E CB 1.672 31.162 29.700 -0.350 0.000 1.147 186 E HN 0.736 nan 8.360 nan 0.000 0.414 187 T N 3.324 117.792 114.554 -0.144 0.000 2.893 187 T HA 0.427 4.779 4.350 0.002 0.000 0.291 187 T C -0.963 173.908 174.700 0.285 0.000 1.028 187 T CA -0.651 61.457 62.100 0.013 0.000 0.995 187 T CB 1.089 69.997 68.868 0.067 0.000 1.051 187 T HN 0.426 nan 8.240 nan 0.000 0.470 188 H N 1.084 120.227 119.070 0.122 0.000 2.572 188 H HA 0.693 5.251 4.556 0.002 0.000 0.359 188 H C -1.031 174.494 175.328 0.329 0.000 1.134 188 H CA -1.108 55.052 56.048 0.187 0.000 1.187 188 H CB 1.842 31.738 29.762 0.224 0.000 1.597 188 H HN 0.653 nan 8.280 nan 0.000 0.524 189 F N -1.374 118.757 119.950 0.301 0.000 2.719 189 F HA 0.465 4.993 4.527 0.002 0.000 0.309 189 F C -1.441 174.516 175.800 0.261 0.000 1.138 189 F CA -0.933 57.178 58.000 0.184 0.000 0.943 189 F CB 1.217 40.258 39.000 0.069 0.000 1.304 189 F HN 0.250 nan 8.300 nan 0.000 0.445 190 T N 2.765 117.511 114.554 0.319 0.000 2.823 190 T HA 0.696 5.048 4.350 0.002 0.000 0.279 190 T C -1.953 172.977 174.700 0.385 0.000 0.998 190 T CA -0.289 61.968 62.100 0.262 0.000 0.994 190 T CB 1.231 70.182 68.868 0.138 0.000 0.960 190 T HN 0.640 nan 8.240 nan 0.000 0.448 191 F N 2.604 122.667 119.950 0.187 0.000 2.622 191 F HA 0.376 4.905 4.527 0.003 0.000 0.318 191 F C -0.277 175.640 175.800 0.195 0.000 1.135 191 F CA -1.541 56.523 58.000 0.106 0.000 1.015 191 F CB 1.172 40.067 39.000 -0.174 0.000 1.275 191 F HN 0.637 nan 8.300 nan 0.000 0.457 192 K N 5.009 125.196 120.400 -0.355 0.000 3.077 192 K HA -0.230 4.091 4.320 0.002 0.000 0.264 192 K C -0.255 176.269 176.600 -0.127 0.000 1.008 192 K CA 1.174 57.243 56.287 -0.364 0.000 0.740 192 K CB -1.108 31.041 32.500 -0.585 0.000 1.273 192 K HN 0.863 nan 8.250 nan 0.000 0.477 193 D N -1.728 118.650 120.400 -0.037 0.000 3.077 193 D HA -0.220 4.422 4.640 0.002 0.000 0.217 193 D C -0.120 176.168 176.300 -0.021 0.000 1.162 193 D CA 1.506 55.494 54.000 -0.020 0.000 0.943 193 D CB -0.803 39.971 40.800 -0.043 0.000 1.122 193 D HN 0.410 nan 8.370 nan 0.000 0.413 194 L N 0.214 121.443 121.223 0.009 0.000 2.334 194 L HA 0.364 4.705 4.340 0.002 0.000 0.276 194 L C 0.700 177.576 176.870 0.011 0.000 1.014 194 L CA -0.737 54.059 54.840 -0.074 0.000 0.815 194 L CB 2.050 43.962 42.059 -0.246 0.000 1.268 194 L HN 0.029 nan 8.230 nan 0.000 0.428 195 H N 2.826 121.764 119.070 -0.220 0.000 2.690 195 H HA 0.334 4.891 4.556 0.002 0.000 0.289 195 H C -1.188 173.926 175.328 -0.356 0.000 1.089 195 H CA -0.797 55.135 56.048 -0.195 0.000 1.299 195 H CB 0.526 30.188 29.762 -0.167 0.000 1.405 195 H HN 0.327 nan 8.280 nan 0.000 0.463 196 F N 3.921 123.669 119.950 -0.338 0.000 2.396 196 F HA 0.275 4.803 4.527 0.002 0.000 0.343 196 F C 0.280 175.730 175.800 -0.582 0.000 1.104 196 F CA -0.417 57.227 58.000 -0.594 0.000 1.161 196 F CB 1.190 39.471 39.000 -1.197 0.000 1.146 196 F HN 0.405 nan 8.300 nan 0.000 0.522 197 K N 4.562 124.807 120.400 -0.259 0.000 2.521 197 K HA 0.384 4.705 4.320 0.002 0.000 0.248 197 K C -0.849 175.752 176.600 0.002 0.000 0.978 197 K CA -0.471 55.672 56.287 -0.239 0.000 0.947 197 K CB 1.864 34.205 32.500 -0.265 0.000 1.165 197 K HN 0.629 nan 8.250 nan 0.000 0.445 198 M N 3.973 123.577 119.600 0.006 0.000 2.180 198 M HA 0.425 4.907 4.480 0.002 0.000 0.350 198 M C -1.526 174.675 176.300 -0.165 0.000 1.125 198 M CA -0.552 54.807 55.300 0.099 0.000 1.031 198 M CB 0.542 33.298 32.600 0.261 0.000 1.623 198 M HN 0.375 nan 8.290 nan 0.000 0.451 199 F N 2.750 122.766 119.950 0.110 0.000 2.458 199 F HA 0.453 4.982 4.527 0.002 0.000 0.336 199 F C -0.267 175.553 175.800 0.034 0.000 1.114 199 F CA -0.617 57.433 58.000 0.082 0.000 0.987 199 F CB 1.397 40.447 39.000 0.084 0.000 1.130 199 F HN 0.474 nan 8.300 nan 0.000 0.458 200 D N 2.403 122.899 120.400 0.160 0.000 2.646 200 D HA 0.636 5.278 4.640 0.002 0.000 0.245 200 D C -1.368 174.981 176.300 0.082 0.000 1.099 200 D CA -0.382 53.662 54.000 0.073 0.000 0.849 200 D CB 1.944 42.770 40.800 0.044 0.000 1.448 200 D HN 0.365 nan 8.370 nan 0.000 0.489 201 V N 0.302 120.229 119.914 0.022 0.000 3.102 201 V HA 0.974 5.095 4.120 0.002 0.000 0.312 201 V C 0.527 176.686 176.094 0.110 0.000 1.135 201 V CA -0.899 61.445 62.300 0.074 0.000 1.022 201 V CB 1.377 33.225 31.823 0.041 0.000 1.056 201 V HN 0.573 nan 8.190 nan 0.000 0.436 202 G N 0.142 109.067 108.800 0.210 0.000 2.432 202 G HA2 0.488 4.449 3.960 0.002 0.000 0.257 202 G HA3 0.488 4.449 3.960 0.002 0.000 0.257 202 G C 0.737 175.873 174.900 0.394 0.000 1.238 202 G CA 0.006 45.242 45.100 0.227 0.000 0.838 202 G HN 1.586 nan 8.290 nan 0.000 0.547 203 G N 0.467 109.452 108.800 0.309 0.000 3.020 203 G HA2 0.152 4.114 3.960 0.002 0.000 0.217 203 G HA3 0.152 4.114 3.960 0.002 0.000 0.217 203 G C 0.772 175.812 174.900 0.232 0.000 1.144 203 G CA -0.080 45.263 45.100 0.405 0.000 0.760 203 G HN 0.836 nan 8.290 nan 0.000 0.548 204 Q N 0.095 119.990 119.800 0.159 0.000 2.432 204 Q HA 0.268 4.610 4.340 0.002 0.000 0.264 204 Q C 1.033 177.062 176.000 0.050 0.000 1.035 204 Q CA -0.408 55.451 55.803 0.094 0.000 0.908 204 Q CB 1.138 29.924 28.738 0.080 0.000 1.280 204 Q HN 0.116 nan 8.270 nan 0.000 0.455 205 R N 0.980 121.491 120.500 0.018 0.000 2.119 205 R HA -0.211 4.130 4.340 0.002 0.000 0.246 205 R C 2.393 178.670 176.300 -0.039 0.000 1.146 205 R CA 2.149 58.231 56.100 -0.029 0.000 0.962 205 R CB -0.436 29.855 30.300 -0.014 0.000 0.863 205 R HN 0.938 nan 8.270 nan 0.000 0.442 206 S N 0.349 116.048 115.700 -0.002 0.000 2.474 206 S HA -0.065 4.407 4.470 0.002 0.000 0.235 206 S C 1.400 176.007 174.600 0.013 0.000 0.997 206 S CA 0.844 59.046 58.200 0.003 0.000 0.949 206 S CB 0.106 63.318 63.200 0.021 0.000 0.766 206 S HN 0.239 nan 8.310 nan 0.000 0.517 207 E N 1.116 121.334 120.200 0.031 0.000 2.460 207 E HA 0.189 4.540 4.350 0.002 0.000 0.200 207 E C 1.877 178.502 176.600 0.042 0.000 1.011 207 E CA -0.005 56.446 56.400 0.086 0.000 0.912 207 E CB -0.089 29.711 29.700 0.166 0.000 0.953 207 E HN 0.597 nan 8.360 nan 0.000 0.494 208 R N 1.333 121.722 120.500 -0.185 0.000 2.193 208 R HA -0.107 4.235 4.340 0.002 0.000 0.229 208 R C 2.213 178.243 176.300 -0.450 0.000 1.110 208 R CA 1.273 56.959 56.100 -0.691 0.000 0.988 208 R CB -0.274 29.539 30.300 -0.812 0.000 0.871 208 R HN 0.131 nan 8.270 nan 0.000 0.458 209 K N 1.002 121.284 120.400 -0.198 0.000 2.362 209 K HA -0.116 4.206 4.320 0.002 0.000 0.200 209 K C 1.133 177.676 176.600 -0.095 0.000 1.046 209 K CA 1.295 57.497 56.287 -0.143 0.000 0.952 209 K CB 0.073 32.526 32.500 -0.078 0.000 0.753 209 K HN 0.088 nan 8.250 nan 0.000 0.466 210 K N -0.498 119.937 120.400 0.058 0.000 2.393 210 K HA 0.019 4.340 4.320 0.002 0.000 0.193 210 K C 1.114 177.872 176.600 0.264 0.000 1.026 210 K CA 0.088 56.513 56.287 0.229 0.000 1.064 210 K CB 0.064 32.770 32.500 0.345 0.000 0.833 210 K HN 0.140 nan 8.250 nan 0.000 0.521 211 W N 1.868 123.136 121.300 -0.054 0.000 2.338 211 W HA -0.169 4.492 4.660 0.003 0.000 0.304 211 W C 1.748 178.077 176.519 -0.317 0.000 1.212 211 W CA 0.658 57.998 57.345 -0.009 0.000 1.264 211 W CB -0.838 28.692 29.460 0.116 0.000 1.142 211 W HN 0.105 nan 8.180 nan 0.000 0.512 212 I N -2.281 117.973 120.570 -0.527 0.000 2.530 212 I HA -0.265 3.906 4.170 0.002 0.000 0.257 212 I C 1.998 177.814 176.117 -0.501 0.000 1.179 212 I CA 1.633 62.303 61.300 -1.051 0.000 1.440 212 I CB -1.549 35.938 38.000 -0.855 0.000 1.087 212 I HN 0.035 nan 8.210 nan 0.000 0.440 213 H N 0.151 119.149 119.070 -0.119 0.000 2.521 213 H HA 0.096 4.654 4.556 0.002 0.000 0.286 213 H C 1.486 176.827 175.328 0.022 0.000 1.034 213 H CA 1.200 57.229 56.048 -0.031 0.000 1.278 213 H CB -0.073 29.697 29.762 0.014 0.000 1.386 213 H HN 0.472 nan 8.280 nan 0.000 0.567 214 C N 0.354 119.769 119.300 0.192 0.000 2.974 214 C HA 0.141 4.602 4.460 0.002 0.000 0.282 214 C C 1.787 176.992 174.990 0.359 0.000 1.292 214 C CA -0.589 58.523 59.018 0.156 0.000 1.710 214 C CB -1.352 26.469 27.740 0.135 0.000 2.036 214 C HN 0.264 nan 8.230 nan 0.000 0.629 215 F N 1.917 121.952 119.950 0.141 0.000 2.604 215 F HA 0.084 4.613 4.527 0.003 0.000 0.298 215 F C 1.344 177.409 175.800 0.441 0.000 1.131 215 F CA 0.615 58.806 58.000 0.320 0.000 1.457 215 F CB -0.499 38.569 39.000 0.114 0.000 1.095 215 F HN 0.230 nan 8.300 nan 0.000 0.574 216 E N -0.034 120.409 120.200 0.405 0.000 2.313 216 E HA 0.402 4.753 4.350 0.002 0.000 0.276 216 E C 0.983 177.696 176.600 0.188 0.000 1.031 216 E CA 0.255 56.865 56.400 0.350 0.000 0.857 216 E CB 0.614 30.441 29.700 0.213 0.000 1.040 216 E HN 0.278 nan 8.360 nan 0.000 0.408 217 G N 3.380 112.272 108.800 0.153 0.000 2.341 217 G HA2 -0.222 3.739 3.960 0.002 0.000 0.292 217 G HA3 -0.222 3.739 3.960 0.002 0.000 0.292 217 G C -0.086 174.827 174.900 0.022 0.000 1.021 217 G CA 0.376 45.500 45.100 0.040 0.000 0.905 217 G HN 0.445 nan 8.290 nan 0.000 0.508 218 V N 0.469 120.421 119.914 0.064 0.000 2.455 218 V HA 0.286 4.407 4.120 0.002 0.000 0.273 218 V C 1.720 177.813 176.094 -0.001 0.000 1.045 218 V CA 0.654 62.981 62.300 0.044 0.000 0.976 218 V CB 1.124 33.003 31.823 0.092 0.000 0.993 218 V HN 0.451 nan 8.190 nan 0.000 0.475 219 T N 3.310 117.854 114.554 -0.017 0.000 2.851 219 T HA 0.235 4.586 4.350 0.002 0.000 0.262 219 T C 0.599 175.281 174.700 -0.030 0.000 1.043 219 T CA 1.247 63.323 62.100 -0.040 0.000 1.140 219 T CB 0.185 69.013 68.868 -0.066 0.000 0.872 219 T HN 0.872 nan 8.240 nan 0.000 0.446 220 A N 0.188 122.998 122.820 -0.017 0.000 2.574 220 A HA 0.712 5.034 4.320 0.002 0.000 0.297 220 A C -1.481 176.071 177.584 -0.053 0.000 1.062 220 A CA -0.754 51.269 52.037 -0.023 0.000 0.686 220 A CB 1.138 20.144 19.000 0.009 0.000 1.285 220 A HN 0.297 nan 8.150 nan 0.000 0.403 221 I N 1.962 122.467 120.570 -0.108 0.000 2.377 221 I HA 0.399 4.571 4.170 0.002 0.000 0.293 221 I C -0.690 175.376 176.117 -0.084 0.000 0.987 221 I CA -0.431 60.779 61.300 -0.150 0.000 1.185 221 I CB 1.634 39.459 38.000 -0.292 0.000 1.341 221 I HN 0.496 nan 8.210 nan 0.000 0.455 222 I N 6.590 127.086 120.570 -0.123 0.000 2.371 222 I HA 0.206 4.377 4.170 0.002 0.000 0.282 222 I C -0.740 175.279 176.117 -0.164 0.000 1.031 222 I CA -0.438 60.715 61.300 -0.245 0.000 1.180 222 I CB 0.808 38.551 38.000 -0.428 0.000 1.336 222 I HN 0.394 nan 8.210 nan 0.000 0.467 223 F N 6.883 126.744 119.950 -0.148 0.000 2.404 223 F HA 0.372 4.901 4.527 0.002 0.000 0.358 223 F C 0.174 175.938 175.800 -0.060 0.000 1.120 223 F CA -0.408 57.570 58.000 -0.037 0.000 1.144 223 F CB 0.472 39.579 39.000 0.178 0.000 1.133 223 F HN 0.364 nan 8.300 nan 0.000 0.495 224 C N 5.790 124.900 119.300 -0.316 0.000 2.350 224 C HA 0.758 5.219 4.460 0.002 0.000 0.348 224 C C -0.261 174.655 174.990 -0.124 0.000 1.260 224 C CA -0.886 58.060 59.018 -0.120 0.000 1.966 224 C CB 0.674 28.358 27.740 -0.094 0.000 2.380 224 C HN 0.587 nan 8.230 nan 0.000 0.535 225 V N 2.648 122.530 119.914 -0.053 0.000 2.638 225 V HA 0.642 4.764 4.120 0.002 0.000 0.306 225 V C 0.157 176.213 176.094 -0.063 0.000 1.052 225 V CA -0.423 61.835 62.300 -0.071 0.000 0.885 225 V CB 1.800 33.419 31.823 -0.341 0.000 0.999 225 V HN 1.025 nan 8.190 nan 0.000 0.424 226 A N 4.653 127.477 122.820 0.006 0.000 2.343 226 A HA 0.538 4.859 4.320 0.002 0.000 0.305 226 A C 1.007 178.619 177.584 0.047 0.000 1.308 226 A CA -0.254 51.801 52.037 0.029 0.000 0.949 226 A CB 0.000 19.032 19.000 0.053 0.000 1.148 226 A HN 0.935 nan 8.150 nan 0.000 0.545 227 L N 2.387 123.613 121.223 0.005 0.000 2.079 227 L HA -0.225 4.117 4.340 0.002 0.000 0.210 227 L C 2.596 179.643 176.870 0.295 0.000 1.081 227 L CA 1.927 56.748 54.840 -0.031 0.000 0.752 227 L CB -0.230 41.657 42.059 -0.288 0.000 0.896 227 L HN 0.855 nan 8.230 nan 0.000 0.433 228 S N -2.127 113.760 115.700 0.311 0.000 2.603 228 S HA -0.093 4.378 4.470 0.002 0.000 0.229 228 S C 1.123 175.759 174.600 0.061 0.000 0.972 228 S CA 0.538 58.914 58.200 0.294 0.000 0.935 228 S CB -0.280 63.030 63.200 0.184 0.000 0.769 228 S HN 0.329 nan 8.310 nan 0.000 0.536 229 D N 1.322 121.786 120.400 0.106 0.000 2.349 229 D HA 0.055 4.696 4.640 0.002 0.000 0.224 229 D C 1.373 177.685 176.300 0.021 0.000 1.029 229 D CA 0.246 54.266 54.000 0.034 0.000 0.879 229 D CB -0.363 40.487 40.800 0.084 0.000 0.906 229 D HN 0.772 nan 8.370 nan 0.000 0.528 230 Y N 0.805 121.161 120.300 0.094 0.000 2.315 230 Y HA -0.150 4.402 4.550 0.002 0.000 0.288 230 Y C 0.991 176.872 175.900 -0.031 0.000 1.154 230 Y CA 1.308 59.434 58.100 0.044 0.000 1.229 230 Y CB -0.599 37.947 38.460 0.144 0.000 0.980 230 Y HN -0.091 nan 8.280 nan 0.000 0.540 231 D N -0.011 120.126 120.400 -0.438 0.000 2.462 231 D HA 0.179 4.821 4.640 0.002 0.000 0.221 231 D C -0.126 176.050 176.300 -0.206 0.000 1.173 231 D CA -0.084 53.749 54.000 -0.277 0.000 0.831 231 D CB -0.574 39.999 40.800 -0.379 0.000 1.001 231 D HN 0.433 nan 8.370 nan 0.000 0.499 232 L N 0.113 121.233 121.223 -0.171 0.000 2.304 232 L HA 0.661 5.003 4.340 0.002 0.000 0.268 232 L C 0.194 177.014 176.870 -0.083 0.000 1.010 232 L CA -1.569 53.198 54.840 -0.122 0.000 0.813 232 L CB 2.072 44.066 42.059 -0.108 0.000 1.315 232 L HN -0.106 nan 8.230 nan 0.000 0.445 233 V N -1.075 118.804 119.914 -0.058 0.000 2.919 233 V HA 0.530 4.651 4.120 0.002 0.000 0.316 233 V C -0.183 175.906 176.094 -0.009 0.000 1.077 233 V CA -1.068 61.211 62.300 -0.034 0.000 0.977 233 V CB 1.808 33.617 31.823 -0.024 0.000 1.039 233 V HN 0.531 nan 8.190 nan 0.000 0.441 234 L N 2.253 123.481 121.223 0.008 0.000 2.456 234 L HA 0.380 4.721 4.340 0.002 0.000 0.272 234 L C 1.813 178.698 176.870 0.026 0.000 1.189 234 L CA 0.343 55.197 54.840 0.024 0.000 0.846 234 L CB 1.054 43.134 42.059 0.034 0.000 1.111 234 L HN 0.970 nan 8.230 nan 0.000 0.475 235 A N 2.068 124.908 122.820 0.033 0.000 2.067 235 A HA -0.108 4.213 4.320 0.002 0.000 0.219 235 A C 1.862 179.469 177.584 0.037 0.000 1.158 235 A CA 1.088 53.148 52.037 0.038 0.000 0.661 235 A CB -0.270 18.757 19.000 0.045 0.000 0.801 235 A HN 0.883 nan 8.150 nan 0.000 0.452 236 E N -0.523 119.698 120.200 0.035 0.000 2.299 236 E HA 0.082 4.434 4.350 0.002 0.000 0.193 236 E C -0.176 176.439 176.600 0.026 0.000 0.998 236 E CA 0.915 57.334 56.400 0.031 0.000 0.851 236 E CB 0.184 29.902 29.700 0.029 0.000 0.795 236 E HN 0.581 nan 8.360 nan 0.000 0.492 237 D N -0.593 119.822 120.400 0.026 0.000 2.591 237 D HA 0.006 4.647 4.640 0.002 0.000 0.222 237 D C -0.387 175.925 176.300 0.020 0.000 1.360 237 D CA -0.290 53.724 54.000 0.023 0.000 0.967 237 D CB 0.732 41.545 40.800 0.022 0.000 1.456 237 D HN 0.050 nan 8.370 nan 0.000 0.588 238 E N 2.276 122.487 120.200 0.019 0.000 2.516 238 E HA -0.045 4.306 4.350 0.002 0.000 0.199 238 E C 0.321 176.927 176.600 0.009 0.000 1.069 238 E CA 0.455 56.863 56.400 0.014 0.000 0.876 238 E CB 0.254 29.966 29.700 0.019 0.000 0.843 238 E HN 0.326 nan 8.360 nan 0.000 0.530 239 E N 0.236 120.444 120.200 0.012 0.000 2.476 239 E HA 0.105 4.457 4.350 0.002 0.000 0.199 239 E C -0.018 176.591 176.600 0.014 0.000 1.021 239 E CA 0.021 56.429 56.400 0.013 0.000 0.907 239 E CB 0.363 30.074 29.700 0.018 0.000 0.974 239 E HN 0.273 nan 8.360 nan 0.000 0.489 240 M N 2.088 121.696 119.600 0.013 0.000 2.149 240 M HA 0.216 4.697 4.480 0.002 0.000 0.342 240 M C -0.486 175.805 176.300 -0.015 0.000 1.068 240 M CA -0.615 54.696 55.300 0.019 0.000 0.991 240 M CB 1.014 33.636 32.600 0.038 0.000 1.596 240 M HN -0.270 nan 8.290 nan 0.000 0.439 241 N N 4.011 122.669 118.700 -0.071 0.000 2.483 241 N HA 0.084 4.825 4.740 0.002 0.000 0.264 241 N C 0.431 175.893 175.510 -0.080 0.000 1.197 241 N CA 0.344 53.283 53.050 -0.184 0.000 0.927 241 N CB 0.846 38.991 38.487 -0.571 0.000 1.065 241 N HN 0.821 nan 8.380 nan 0.000 0.461 242 R N 2.826 123.302 120.500 -0.040 0.000 2.091 242 R HA -0.183 4.158 4.340 0.002 0.000 0.238 242 R C 1.968 178.334 176.300 0.110 0.000 1.136 242 R CA 1.636 57.761 56.100 0.041 0.000 0.959 242 R CB -0.140 30.181 30.300 0.035 0.000 0.856 242 R HN 0.660 nan 8.270 nan 0.000 0.437 243 M N -0.332 119.324 119.600 0.094 0.000 2.175 243 M HA -0.146 4.335 4.480 0.002 0.000 0.264 243 M C 1.685 178.151 176.300 0.278 0.000 1.063 243 M CA 1.688 57.126 55.300 0.230 0.000 1.119 243 M CB -0.019 32.715 32.600 0.224 0.000 1.377 243 M HN 0.251 nan 8.290 nan 0.000 0.415 244 H N -1.184 117.913 119.070 0.046 0.000 2.387 244 H HA -0.189 4.368 4.556 0.002 0.000 0.299 244 H C 1.935 177.301 175.328 0.065 0.000 1.090 244 H CA 1.394 57.453 56.048 0.017 0.000 1.332 244 H CB 0.076 29.834 29.762 -0.006 0.000 1.386 244 H HN 0.459 nan 8.280 nan 0.000 0.516 245 E N 0.743 121.078 120.200 0.224 0.000 2.051 245 E HA -0.163 4.188 4.350 0.002 0.000 0.192 245 E C 2.519 179.271 176.600 0.254 0.000 0.991 245 E CA 1.280 57.793 56.400 0.188 0.000 0.799 245 E CB -0.137 29.653 29.700 0.150 0.000 0.748 245 E HN 0.150 nan 8.360 nan 0.000 0.449 246 S N -0.847 115.051 115.700 0.329 0.000 2.370 246 S HA -0.184 4.287 4.470 0.002 0.000 0.226 246 S C 1.968 176.888 174.600 0.534 0.000 1.033 246 S CA 1.617 60.127 58.200 0.515 0.000 1.011 246 S CB -0.251 63.304 63.200 0.591 0.000 0.852 246 S HN 0.338 nan 8.310 nan 0.000 0.457 247 M N 0.652 120.396 119.600 0.239 0.000 2.117 247 M HA -0.116 4.365 4.480 0.002 0.000 0.262 247 M C 2.248 178.586 176.300 0.063 0.000 1.065 247 M CA 1.586 56.821 55.300 -0.109 0.000 1.114 247 M CB -0.362 32.042 32.600 -0.328 0.000 1.361 247 M HN 0.241 nan 8.290 nan 0.000 0.408 248 K N 0.436 120.899 120.400 0.104 0.000 2.057 248 K HA -0.121 4.200 4.320 0.002 0.000 0.207 248 K C 1.871 178.560 176.600 0.149 0.000 1.049 248 K CA 1.202 57.544 56.287 0.092 0.000 0.931 248 K CB -0.333 32.218 32.500 0.084 0.000 0.714 248 K HN 0.329 nan 8.250 nan 0.000 0.440 249 L N -0.233 121.153 121.223 0.272 0.000 2.056 249 L HA -0.161 4.180 4.340 0.002 0.000 0.207 249 L C 2.390 179.462 176.870 0.336 0.000 1.078 249 L CA 0.945 56.024 54.840 0.398 0.000 0.749 249 L CB -0.383 42.068 42.059 0.653 0.000 0.901 249 L HN 0.096 nan 8.230 nan 0.000 0.433 250 F N 1.215 121.155 119.950 -0.017 0.000 2.134 250 F HA -0.254 4.274 4.527 0.002 0.000 0.299 250 F C 2.321 178.004 175.800 -0.194 0.000 1.097 250 F CA 1.751 59.439 58.000 -0.520 0.000 1.264 250 F CB -0.302 38.408 39.000 -0.484 0.000 1.001 250 F HN 0.140 nan 8.300 nan 0.000 0.479 251 D N -0.573 119.771 120.400 -0.094 0.000 2.104 251 D HA -0.216 4.426 4.640 0.002 0.000 0.194 251 D C 2.413 178.637 176.300 -0.127 0.000 0.994 251 D CA 1.651 55.571 54.000 -0.134 0.000 0.830 251 D CB -0.434 40.344 40.800 -0.037 0.000 0.959 251 D HN 0.342 nan 8.370 nan 0.000 0.452 252 S N -0.789 114.899 115.700 -0.020 0.000 2.356 252 S HA -0.106 4.366 4.470 0.002 0.000 0.223 252 S C 2.119 176.766 174.600 0.078 0.000 1.032 252 S CA 0.949 59.181 58.200 0.054 0.000 1.005 252 S CB -0.220 63.058 63.200 0.130 0.000 0.867 252 S HN 0.221 nan 8.310 nan 0.000 0.449 253 I N 1.303 121.912 120.570 0.065 0.000 2.163 253 I HA -0.115 4.056 4.170 0.002 0.000 0.240 253 I C 2.865 178.933 176.117 -0.082 0.000 1.081 253 I CA 0.936 62.294 61.300 0.095 0.000 1.353 253 I CB -1.904 36.163 38.000 0.111 0.000 1.054 253 I HN 0.488 nan 8.210 nan 0.000 0.407 254 C N 2.060 121.087 119.300 -0.455 0.000 2.413 254 C HA -0.151 4.310 4.460 0.002 0.000 0.277 254 C C 2.315 177.181 174.990 -0.206 0.000 1.265 254 C CA 1.101 59.823 59.018 -0.494 0.000 1.752 254 C CB -1.256 25.871 27.740 -1.021 0.000 1.998 254 C HN 0.497 nan 8.230 nan 0.000 0.489 255 N N 0.990 119.598 118.700 -0.153 0.000 2.336 255 N HA 0.026 4.768 4.740 0.002 0.000 0.189 255 N C -0.036 175.482 175.510 0.013 0.000 1.113 255 N CA 0.137 53.150 53.050 -0.061 0.000 0.858 255 N CB -0.538 37.909 38.487 -0.067 0.000 0.970 255 N HN 0.583 nan 8.380 nan 0.000 0.471 256 N N 2.426 121.174 118.700 0.080 0.000 2.431 256 N HA -0.034 4.707 4.740 0.002 0.000 0.265 256 N C 1.231 176.794 175.510 0.088 0.000 1.184 256 N CA 0.101 53.221 53.050 0.117 0.000 0.943 256 N CB 0.843 39.459 38.487 0.215 0.000 1.080 256 N HN 0.242 nan 8.380 nan 0.000 0.477 257 K N 3.555 123.990 120.400 0.059 0.000 2.211 257 K HA -0.167 4.155 4.320 0.002 0.000 0.204 257 K C 1.732 178.350 176.600 0.029 0.000 1.047 257 K CA 0.740 57.051 56.287 0.040 0.000 0.935 257 K CB -0.204 32.321 32.500 0.041 0.000 0.728 257 K HN 0.630 nan 8.250 nan 0.000 0.452 258 W N 1.190 122.360 121.300 -0.218 0.000 2.392 258 W HA -0.146 4.515 4.660 0.003 0.000 0.279 258 W C -0.037 176.235 176.519 -0.411 0.000 1.225 258 W CA 0.687 57.811 57.345 -0.368 0.000 1.233 258 W CB 0.056 29.176 29.460 -0.567 0.000 1.122 258 W HN 0.023 nan 8.180 nan 0.000 0.561 259 F N 0.660 120.570 119.950 -0.067 0.000 2.660 259 F HA 0.123 4.652 4.527 0.003 0.000 0.297 259 F C 2.040 177.750 175.800 -0.149 0.000 1.132 259 F CA 0.506 58.399 58.000 -0.178 0.000 1.372 259 F CB -0.817 38.108 39.000 -0.126 0.000 1.003 259 F HN -0.347 nan 8.300 nan 0.000 0.524 260 T N -0.560 113.987 114.554 -0.012 0.000 2.699 260 T HA -0.192 4.159 4.350 0.002 0.000 0.268 260 T C 1.248 175.930 174.700 -0.029 0.000 1.036 260 T CA 1.829 63.917 62.100 -0.021 0.000 1.147 260 T CB -0.121 68.718 68.868 -0.047 0.000 0.862 260 T HN 0.198 nan 8.240 nan 0.000 0.446 261 D N 0.976 121.333 120.400 -0.071 0.000 2.325 261 D HA 0.109 4.750 4.640 0.002 0.000 0.225 261 D C 0.046 176.321 176.300 -0.042 0.000 1.096 261 D CA 0.262 54.224 54.000 -0.063 0.000 0.844 261 D CB 0.218 40.956 40.800 -0.103 0.000 0.925 261 D HN 0.279 nan 8.370 nan 0.000 0.513 262 T N 0.623 115.173 114.554 -0.006 0.000 2.767 262 T HA 0.239 4.590 4.350 0.002 0.000 0.284 262 T C 0.375 175.084 174.700 0.015 0.000 0.973 262 T CA -0.413 61.689 62.100 0.004 0.000 0.996 262 T CB 1.715 70.617 68.868 0.056 0.000 0.927 262 T HN -0.198 nan 8.240 nan 0.000 0.456 263 S N 3.539 119.257 115.700 0.030 0.000 2.533 263 S HA 0.201 4.673 4.470 0.002 0.000 0.282 263 S C 0.253 174.908 174.600 0.092 0.000 1.304 263 S CA -0.519 57.749 58.200 0.114 0.000 1.063 263 S CB 0.019 63.275 63.200 0.093 0.000 0.881 263 S HN 0.430 nan 8.310 nan 0.000 0.493 264 I N 4.612 125.274 120.570 0.154 0.000 2.328 264 I HA 0.358 4.530 4.170 0.002 0.000 0.287 264 I C -0.104 176.153 176.117 0.233 0.000 1.012 264 I CA -0.314 61.054 61.300 0.113 0.000 1.195 264 I CB 0.404 38.435 38.000 0.052 0.000 1.350 264 I HN 0.508 nan 8.210 nan 0.000 0.464 265 I N 6.811 127.491 120.570 0.183 0.000 2.377 265 I HA 0.305 4.476 4.170 0.002 0.000 0.293 265 I C -0.415 175.791 176.117 0.149 0.000 0.987 265 I CA -0.816 60.605 61.300 0.202 0.000 1.185 265 I CB 2.009 40.053 38.000 0.072 0.000 1.341 265 I HN 0.301 nan 8.210 nan 0.000 0.455 266 L N 7.482 128.816 121.223 0.186 0.000 2.298 266 L HA 0.528 4.870 4.340 0.002 0.000 0.284 266 L C -1.377 175.627 176.870 0.222 0.000 1.013 266 L CA -0.007 54.889 54.840 0.092 0.000 0.824 266 L CB 0.672 42.648 42.059 -0.139 0.000 1.221 266 L HN 0.232 nan 8.230 nan 0.000 0.418 267 F N 6.206 126.129 119.950 -0.045 0.000 2.334 267 F HA 0.388 4.916 4.527 0.002 0.000 0.367 267 F C -0.036 175.627 175.800 -0.229 0.000 1.115 267 F CA -0.991 56.958 58.000 -0.085 0.000 1.116 267 F CB 0.989 39.978 39.000 -0.018 0.000 1.230 267 F HN 0.294 nan 8.300 nan 0.000 0.484 268 L N 4.582 125.648 121.223 -0.262 0.000 2.356 268 L HA 0.199 4.541 4.340 0.002 0.000 0.282 268 L C 0.396 177.131 176.870 -0.226 0.000 1.132 268 L CA -0.285 54.290 54.840 -0.442 0.000 0.923 268 L CB -0.102 41.392 42.059 -0.941 0.000 1.278 268 L HN 0.474 nan 8.230 nan 0.000 0.436 269 N N 2.639 121.280 118.700 -0.099 0.000 2.413 269 N HA 0.210 4.952 4.740 0.002 0.000 0.266 269 N C -0.014 175.511 175.510 0.026 0.000 1.238 269 N CA -0.343 52.695 53.050 -0.019 0.000 0.972 269 N CB 0.639 39.137 38.487 0.018 0.000 1.210 269 N HN 0.323 nan 8.380 nan 0.000 0.547 270 K N -0.843 119.588 120.400 0.052 0.000 3.071 270 K HA -0.237 4.085 4.320 0.002 0.000 0.265 270 K C 0.470 177.182 176.600 0.188 0.000 1.060 270 K CA 0.899 57.242 56.287 0.095 0.000 0.767 270 K CB -1.197 31.357 32.500 0.090 0.000 1.241 270 K HN 0.719 nan 8.250 nan 0.000 0.486 271 K N 0.225 120.749 120.400 0.207 0.000 2.209 271 K HA -0.184 4.138 4.320 0.002 0.000 0.204 271 K C 1.361 178.156 176.600 0.326 0.000 1.048 271 K CA 1.848 58.360 56.287 0.375 0.000 0.940 271 K CB -0.010 32.729 32.500 0.398 0.000 0.729 271 K HN 0.370 nan 8.250 nan 0.000 0.451 272 D N 2.157 122.659 120.400 0.170 0.000 2.097 272 D HA -0.194 4.447 4.640 0.002 0.000 0.197 272 D C 2.112 178.492 176.300 0.132 0.000 0.984 272 D CA 0.997 55.056 54.000 0.100 0.000 0.826 272 D CB -0.499 40.330 40.800 0.048 0.000 0.973 272 D HN 0.327 nan 8.370 nan 0.000 0.460 273 L N -0.839 120.477 121.223 0.155 0.000 2.093 273 L HA -0.056 4.286 4.340 0.002 0.000 0.208 273 L C 2.631 179.630 176.870 0.214 0.000 1.085 273 L CA 0.739 55.667 54.840 0.146 0.000 0.755 273 L CB -0.521 41.611 42.059 0.121 0.000 0.904 273 L HN -0.069 nan 8.230 nan 0.000 0.435 274 F N 1.318 121.372 119.950 0.173 0.000 2.134 274 F HA -0.238 4.291 4.527 0.002 0.000 0.299 274 F C 2.559 178.526 175.800 0.278 0.000 1.097 274 F CA 1.909 60.065 58.000 0.259 0.000 1.264 274 F CB -0.168 39.013 39.000 0.302 0.000 1.001 274 F HN 0.100 nan 8.300 nan 0.000 0.479 275 E N -0.188 120.174 120.200 0.271 0.000 2.118 275 E HA -0.308 4.044 4.350 0.002 0.000 0.195 275 E C 2.069 178.668 176.600 -0.002 0.000 0.992 275 E CA 1.546 58.023 56.400 0.128 0.000 0.804 275 E CB -0.200 29.500 29.700 0.001 0.000 0.741 275 E HN 0.475 nan 8.360 nan 0.000 0.458 276 E N 0.943 121.153 120.200 0.018 0.000 2.076 276 E HA -0.137 4.214 4.350 0.002 0.000 0.190 276 E C 1.893 178.483 176.600 -0.016 0.000 0.979 276 E CA 1.326 57.729 56.400 0.005 0.000 0.807 276 E CB -0.099 29.618 29.700 0.029 0.000 0.761 276 E HN 0.181 nan 8.360 nan 0.000 0.454 277 K N -0.131 120.258 120.400 -0.019 0.000 2.097 277 K HA -0.088 4.234 4.320 0.002 0.000 0.205 277 K C 2.018 178.618 176.600 -0.000 0.000 1.050 277 K CA 1.134 57.413 56.287 -0.014 0.000 0.938 277 K CB -0.245 32.256 32.500 0.000 0.000 0.718 277 K HN 0.201 nan 8.250 nan 0.000 0.442 278 I N 2.022 122.503 120.570 -0.149 0.000 2.567 278 I HA -0.217 3.955 4.170 0.002 0.000 0.257 278 I C 1.340 177.412 176.117 -0.075 0.000 1.184 278 I CA 1.472 62.649 61.300 -0.204 0.000 1.451 278 I CB 0.001 37.646 38.000 -0.591 0.000 1.089 278 I HN 0.116 nan 8.210 nan 0.000 0.441 279 K N 0.408 120.778 120.400 -0.050 0.000 2.288 279 K HA -0.101 4.221 4.320 0.002 0.000 0.201 279 K C 1.582 178.183 176.600 0.002 0.000 1.048 279 K CA 1.318 57.596 56.287 -0.016 0.000 0.956 279 K CB -0.001 32.492 32.500 -0.012 0.000 0.746 279 K HN 0.473 nan 8.250 nan 0.000 0.461 280 K N -1.095 119.310 120.400 0.009 0.000 2.440 280 K HA 0.159 4.481 4.320 0.002 0.000 0.207 280 K C 0.219 176.837 176.600 0.031 0.000 1.112 280 K CA -0.144 56.151 56.287 0.013 0.000 1.036 280 K CB 1.101 33.599 32.500 -0.002 0.000 0.935 280 K HN -0.170 nan 8.250 nan 0.000 0.564 281 S N 3.238 118.980 115.700 0.071 0.000 2.659 281 S HA 0.369 4.841 4.470 0.002 0.000 0.312 281 S C -2.702 172.029 174.600 0.218 0.000 1.114 281 S CA -1.701 56.569 58.200 0.116 0.000 1.063 281 S CB 1.162 64.402 63.200 0.067 0.000 0.996 281 S HN 0.086 nan 8.310 nan 0.000 0.478 282 P HA 0.013 nan 4.420 nan 0.000 0.263 282 P C 0.749 178.166 177.300 0.195 0.000 1.195 282 P CA -0.344 62.847 63.100 0.151 0.000 0.762 282 P CB 0.650 32.418 31.700 0.113 0.000 0.799 283 L N 4.674 125.920 121.223 0.039 0.000 2.362 283 L HA -0.093 4.248 4.340 0.002 0.000 0.219 283 L C 2.152 179.073 176.870 0.084 0.000 1.134 283 L CA 2.211 56.956 54.840 -0.158 0.000 0.807 283 L CB -1.462 40.288 42.059 -0.514 0.000 0.927 283 L HN 0.438 nan 8.230 nan 0.000 0.447 284 T N -3.554 111.098 114.554 0.164 0.000 3.025 284 T HA -0.141 4.210 4.350 0.002 0.000 0.270 284 T C 1.918 176.701 174.700 0.139 0.000 1.126 284 T CA 1.322 63.527 62.100 0.176 0.000 1.105 284 T CB -0.740 68.214 68.868 0.144 0.000 0.884 284 T HN 0.413 nan 8.240 nan 0.000 0.522 285 I N 0.211 120.862 120.570 0.135 0.000 2.361 285 I HA -0.112 4.060 4.170 0.002 0.000 0.251 285 I C 2.821 178.964 176.117 0.043 0.000 1.133 285 I CA 0.852 62.209 61.300 0.095 0.000 1.413 285 I CB -0.350 37.716 38.000 0.109 0.000 1.073 285 I HN 0.466 nan 8.210 nan 0.000 0.424 286 C N -0.411 118.909 119.300 0.033 0.000 2.513 286 C HA 0.047 4.508 4.460 0.002 0.000 0.292 286 C C 0.664 175.552 174.990 -0.169 0.000 1.359 286 C CA -0.087 58.826 59.018 -0.175 0.000 1.778 286 C CB -0.280 27.291 27.740 -0.282 0.000 2.180 286 C HN 0.342 nan 8.230 nan 0.000 0.509 287 Y N 1.140 121.578 120.300 0.229 0.000 2.686 287 Y HA 0.366 4.917 4.550 0.003 0.000 0.331 287 Y C -1.803 174.207 175.900 0.183 0.000 0.996 287 Y CA -2.411 55.834 58.100 0.243 0.000 1.293 287 Y CB 0.297 38.959 38.460 0.337 0.000 1.092 287 Y HN 0.171 nan 8.280 nan 0.000 0.524 288 P HA -0.233 nan 4.420 nan 0.000 0.218 288 P C 1.262 178.659 177.300 0.163 0.000 1.146 288 P CA 1.647 64.855 63.100 0.179 0.000 0.813 288 P CB 0.417 32.200 31.700 0.140 0.000 0.778 289 E N -1.360 118.963 120.200 0.206 0.000 2.478 289 E HA -0.130 4.221 4.350 0.002 0.000 0.194 289 E C 0.243 176.900 176.600 0.095 0.000 1.045 289 E CA -0.178 56.313 56.400 0.153 0.000 0.868 289 E CB -0.974 28.836 29.700 0.184 0.000 0.885 289 E HN 0.273 nan 8.360 nan 0.000 0.505 290 Y N 1.976 122.216 120.300 -0.100 0.000 2.650 290 Y HA 0.189 4.740 4.550 0.002 0.000 0.331 290 Y C 0.926 176.684 175.900 -0.237 0.000 1.165 290 Y CA 0.158 57.998 58.100 -0.433 0.000 1.473 290 Y CB 0.786 38.939 38.460 -0.511 0.000 1.224 290 Y HN 0.053 nan 8.280 nan 0.000 0.533 291 A N 5.024 127.388 122.820 -0.760 0.000 2.470 291 A HA 0.414 4.735 4.320 0.002 0.000 0.251 291 A C 1.084 178.219 177.584 -0.747 0.000 1.245 291 A CA 0.279 51.972 52.037 -0.572 0.000 0.932 291 A CB -0.599 18.236 19.000 -0.275 0.000 1.037 291 A HN 0.898 nan 8.150 nan 0.000 0.522 292 G N 0.247 108.159 108.800 -1.480 0.000 2.588 292 G HA2 0.420 4.382 3.960 0.002 0.000 0.281 292 G HA3 0.420 4.382 3.960 0.002 0.000 0.281 292 G C 0.501 175.107 174.900 -0.490 0.000 1.236 292 G CA 0.441 45.029 45.100 -0.855 0.000 0.969 292 G HN 0.647 nan 8.290 nan 0.000 0.504 293 S N -0.731 114.901 115.700 -0.113 0.000 2.655 293 S HA 0.183 4.654 4.470 0.002 0.000 0.265 293 S C 0.640 175.307 174.600 0.112 0.000 1.240 293 S CA -0.485 57.710 58.200 -0.007 0.000 0.986 293 S CB 1.038 64.238 63.200 -0.000 0.000 0.985 293 S HN 0.732 nan 8.310 nan 0.000 0.562 294 N N 0.894 119.635 118.700 0.068 0.000 3.259 294 N HA 0.111 4.853 4.740 0.002 0.000 0.308 294 N C -0.335 175.191 175.510 0.026 0.000 1.334 294 N CA -0.346 52.736 53.050 0.055 0.000 1.202 294 N CB -0.726 37.780 38.487 0.033 0.000 1.485 294 N HN 0.756 nan 8.380 nan 0.000 0.549 295 T N -4.299 110.285 114.554 0.050 0.000 2.907 295 T HA 0.218 4.569 4.350 0.002 0.000 0.292 295 T C 0.692 175.443 174.700 0.085 0.000 1.043 295 T CA -0.861 61.275 62.100 0.060 0.000 1.003 295 T CB 1.454 70.365 68.868 0.070 0.000 1.084 295 T HN 0.112 nan 8.240 nan 0.000 0.483 296 Y N 1.823 122.121 120.300 -0.003 0.000 2.053 296 Y HA -0.177 4.375 4.550 0.002 0.000 0.277 296 Y C 2.237 178.212 175.900 0.125 0.000 1.159 296 Y CA 2.341 60.484 58.100 0.071 0.000 1.125 296 Y CB -0.376 38.118 38.460 0.056 0.000 0.969 296 Y HN 0.834 nan 8.280 nan 0.000 0.492 297 E N 0.404 120.671 120.200 0.112 0.000 2.038 297 E HA -0.218 4.134 4.350 0.002 0.000 0.195 297 E C 2.135 178.706 176.600 -0.048 0.000 1.000 297 E CA 2.044 58.430 56.400 -0.023 0.000 0.803 297 E CB -0.322 29.416 29.700 0.063 0.000 0.750 297 E HN 0.621 nan 8.360 nan 0.000 0.448 298 E N 0.100 120.328 120.200 0.047 0.000 2.051 298 E HA -0.162 4.189 4.350 0.002 0.000 0.192 298 E C 2.073 178.774 176.600 0.168 0.000 0.991 298 E CA 0.983 57.453 56.400 0.117 0.000 0.799 298 E CB -0.180 29.610 29.700 0.151 0.000 0.748 298 E HN 0.281 nan 8.360 nan 0.000 0.449 299 A N 1.400 124.296 122.820 0.126 0.000 1.898 299 A HA -0.073 4.248 4.320 0.002 0.000 0.216 299 A C 2.370 179.995 177.584 0.068 0.000 1.181 299 A CA 1.587 53.641 52.037 0.029 0.000 0.620 299 A CB -0.576 18.448 19.000 0.039 0.000 0.819 299 A HN 0.289 nan 8.150 nan 0.000 0.442 300 A N -0.055 122.748 122.820 -0.027 0.000 1.877 300 A HA 0.165 4.487 4.320 0.002 0.000 0.216 300 A C 2.506 180.071 177.584 -0.032 0.000 1.186 300 A CA 2.079 53.990 52.037 -0.211 0.000 0.620 300 A CB -1.032 17.539 19.000 -0.715 0.000 0.822 300 A HN 1.052 nan 8.150 nan 0.000 0.443 301 A N -1.711 121.076 122.820 -0.054 0.000 1.933 301 A HA -0.113 4.209 4.320 0.002 0.000 0.218 301 A C 2.131 179.756 177.584 0.068 0.000 1.175 301 A CA 1.655 53.709 52.037 0.028 0.000 0.628 301 A CB -0.782 18.226 19.000 0.013 0.000 0.814 301 A HN 0.699 nan 8.150 nan 0.000 0.444 302 Y N 0.466 120.747 120.300 -0.032 0.000 2.145 302 Y HA -0.179 4.372 4.550 0.002 0.000 0.286 302 Y C 2.034 177.843 175.900 -0.151 0.000 1.145 302 Y CA 1.865 59.925 58.100 -0.068 0.000 1.148 302 Y CB -0.206 38.216 38.460 -0.063 0.000 0.981 302 Y HN 0.274 nan 8.280 nan 0.000 0.507 303 I N 0.166 120.721 120.570 -0.024 0.000 2.226 303 I HA -0.348 3.823 4.170 0.002 0.000 0.245 303 I C 2.588 178.711 176.117 0.010 0.000 1.100 303 I CA 1.806 63.091 61.300 -0.025 0.000 1.374 303 I CB -0.570 37.444 38.000 0.024 0.000 1.057 303 I HN 0.350 nan 8.210 nan 0.000 0.413 304 Q N 0.595 120.395 119.800 -0.001 0.000 2.096 304 Q HA -0.257 4.085 4.340 0.002 0.000 0.204 304 Q C 2.494 178.474 176.000 -0.033 0.000 0.982 304 Q CA 2.365 58.158 55.803 -0.016 0.000 0.850 304 Q CB -0.161 28.649 28.738 0.120 0.000 0.901 304 Q HN 0.564 nan 8.270 nan 0.000 0.422 305 C N 0.961 120.199 119.300 -0.104 0.000 2.425 305 C HA -0.079 4.382 4.460 0.002 0.000 0.277 305 C C 2.683 177.546 174.990 -0.211 0.000 1.280 305 C CA 0.479 59.401 59.018 -0.159 0.000 1.744 305 C CB -0.763 26.846 27.740 -0.219 0.000 1.989 305 C HN 0.599 nan 8.230 nan 0.000 0.491 306 Q N -0.139 119.467 119.800 -0.323 0.000 2.084 306 Q HA -0.121 4.221 4.340 0.002 0.000 0.202 306 Q C 1.955 177.842 176.000 -0.189 0.000 0.978 306 Q CA 1.714 57.312 55.803 -0.341 0.000 0.844 306 Q CB -0.480 27.948 28.738 -0.518 0.000 0.898 306 Q HN 0.712 nan 8.270 nan 0.000 0.426 307 F N 1.179 121.031 119.950 -0.163 0.000 2.163 307 F HA -0.075 4.454 4.527 0.003 0.000 0.297 307 F C 2.284 178.058 175.800 -0.043 0.000 1.094 307 F CA 0.971 58.884 58.000 -0.145 0.000 1.290 307 F CB -0.127 38.642 39.000 -0.384 0.000 1.017 307 F HN 0.121 nan 8.300 nan 0.000 0.483 308 E N -0.154 120.104 120.200 0.096 0.000 2.204 308 E HA -0.192 4.159 4.350 0.002 0.000 0.194 308 E C 1.312 177.944 176.600 0.055 0.000 0.989 308 E CA 1.112 57.565 56.400 0.089 0.000 0.824 308 E CB -0.207 29.501 29.700 0.014 0.000 0.756 308 E HN 0.342 nan 8.360 nan 0.000 0.477 309 D N 0.523 120.921 120.400 -0.004 0.000 2.350 309 D HA -0.070 4.571 4.640 0.002 0.000 0.216 309 D C 1.684 177.974 176.300 -0.016 0.000 0.968 309 D CA 0.519 54.500 54.000 -0.032 0.000 0.894 309 D CB 0.058 40.809 40.800 -0.081 0.000 0.909 309 D HN 0.203 nan 8.370 nan 0.000 0.520 310 L N 0.143 121.378 121.223 0.021 0.000 2.376 310 L HA -0.048 4.294 4.340 0.002 0.000 0.219 310 L C 0.996 177.860 176.870 -0.010 0.000 1.133 310 L CA -0.011 54.836 54.840 0.010 0.000 0.816 310 L CB -0.396 41.699 42.059 0.060 0.000 0.933 310 L HN -0.090 nan 8.230 nan 0.000 0.449 311 N N 1.481 120.188 118.700 0.013 0.000 2.438 311 N HA -0.053 4.688 4.740 0.002 0.000 0.267 311 N C 0.642 176.132 175.510 -0.033 0.000 1.222 311 N CA 0.596 53.629 53.050 -0.027 0.000 0.930 311 N CB 0.770 39.255 38.487 -0.003 0.000 1.083 311 N HN 0.109 nan 8.380 nan 0.000 0.476 312 K N 2.612 122.986 120.400 -0.044 0.000 2.459 312 K HA 0.143 4.464 4.320 0.002 0.000 0.193 312 K C 0.019 176.602 176.600 -0.029 0.000 1.030 312 K CA 0.477 56.744 56.287 -0.034 0.000 1.026 312 K CB 0.510 32.991 32.500 -0.033 0.000 0.809 312 K HN 0.314 nan 8.250 nan 0.000 0.504 313 R N 0.856 121.337 120.500 -0.033 0.000 2.835 313 R HA 0.172 4.514 4.340 0.002 0.000 0.290 313 R C 0.106 176.387 176.300 -0.032 0.000 1.410 313 R CA -0.120 55.963 56.100 -0.029 0.000 1.590 313 R CB 0.346 30.629 30.300 -0.028 0.000 1.288 313 R HN 0.047 nan 8.270 nan 0.000 0.637 314 K N 0.182 120.565 120.400 -0.030 0.000 2.211 314 K HA -0.144 4.177 4.320 0.002 0.000 0.204 314 K C 0.560 177.140 176.600 -0.033 0.000 1.047 314 K CA 1.322 57.589 56.287 -0.032 0.000 0.935 314 K CB 0.312 32.795 32.500 -0.027 0.000 0.728 314 K HN 0.168 nan 8.250 nan 0.000 0.452 315 D N -0.532 119.852 120.400 -0.027 0.000 2.305 315 D HA -0.057 4.584 4.640 0.002 0.000 0.206 315 D C 1.740 178.026 176.300 -0.023 0.000 0.974 315 D CA 1.283 55.269 54.000 -0.023 0.000 0.871 315 D CB 0.323 41.113 40.800 -0.017 0.000 0.947 315 D HN 0.342 nan 8.370 nan 0.000 0.516 316 T N -2.846 111.693 114.554 -0.025 0.000 2.985 316 T HA 0.172 4.524 4.350 0.002 0.000 0.254 316 T C 0.667 175.351 174.700 -0.027 0.000 1.021 316 T CA -0.247 61.839 62.100 -0.022 0.000 0.957 316 T CB 0.696 69.552 68.868 -0.018 0.000 1.047 316 T HN -0.239 nan 8.240 nan 0.000 0.511 317 K N 1.743 122.120 120.400 -0.039 0.000 2.502 317 K HA 0.495 4.817 4.320 0.002 0.000 0.254 317 K C -1.224 175.324 176.600 -0.087 0.000 0.947 317 K CA -0.537 55.720 56.287 -0.050 0.000 0.834 317 K CB 1.766 34.239 32.500 -0.046 0.000 1.112 317 K HN 0.277 nan 8.250 nan 0.000 0.427 318 E N 4.208 124.325 120.200 -0.137 0.000 2.204 318 E HA 0.417 4.769 4.350 0.002 0.000 0.276 318 E C -0.722 175.637 176.600 -0.402 0.000 0.974 318 E CA -0.724 55.504 56.400 -0.287 0.000 0.815 318 E CB 0.963 30.424 29.700 -0.398 0.000 1.119 318 E HN 0.567 nan 8.360 nan 0.000 0.393 319 I N 3.956 124.305 120.570 -0.369 0.000 2.404 319 I HA 0.200 4.372 4.170 0.002 0.000 0.293 319 I C -1.114 174.780 176.117 -0.371 0.000 0.992 319 I CA -0.822 60.339 61.300 -0.233 0.000 1.149 319 I CB 0.971 38.977 38.000 0.010 0.000 1.315 319 I HN 0.519 nan 8.210 nan 0.000 0.446 320 Y N 4.061 124.396 120.300 0.057 0.000 2.504 320 Y HA 0.311 4.863 4.550 0.003 0.000 0.339 320 Y C 0.467 176.372 175.900 0.008 0.000 0.974 320 Y CA -0.624 57.494 58.100 0.031 0.000 1.232 320 Y CB 0.951 39.472 38.460 0.102 0.000 1.108 320 Y HN 0.393 nan 8.280 nan 0.000 0.509 321 T N 4.127 118.665 114.554 -0.025 0.000 2.799 321 T HA 0.374 4.725 4.350 0.002 0.000 0.286 321 T C -0.573 173.968 174.700 -0.265 0.000 0.973 321 T CA -0.616 61.427 62.100 -0.096 0.000 1.035 321 T CB 0.366 69.151 68.868 -0.138 0.000 0.932 321 T HN 0.489 nan 8.240 nan 0.000 0.469 322 H N 1.467 120.571 119.070 0.058 0.000 2.806 322 H HA 0.350 4.907 4.556 0.002 0.000 0.367 322 H C -1.097 174.128 175.328 -0.171 0.000 1.136 322 H CA -0.682 55.393 56.048 0.044 0.000 1.178 322 H CB 1.393 31.175 29.762 0.035 0.000 1.718 322 H HN 0.460 nan 8.280 nan 0.000 0.540 323 F N 1.836 121.818 119.950 0.053 0.000 2.410 323 F HA 0.308 4.836 4.527 0.002 0.000 0.349 323 F C 1.028 176.797 175.800 -0.052 0.000 1.117 323 F CA -0.253 57.749 58.000 0.003 0.000 1.104 323 F CB 1.568 40.605 39.000 0.060 0.000 1.122 323 F HN 0.400 nan 8.300 nan 0.000 0.483 324 T N -0.560 113.991 114.554 -0.004 0.000 2.901 324 T HA 0.519 4.871 4.350 0.002 0.000 0.293 324 T C -1.314 173.373 174.700 -0.021 0.000 1.084 324 T CA -0.954 61.086 62.100 -0.100 0.000 1.008 324 T CB 1.583 70.226 68.868 -0.375 0.000 1.170 324 T HN 0.714 nan 8.240 nan 0.000 0.509 325 C N 2.129 121.405 119.300 -0.040 0.000 2.534 325 C HA 0.785 5.247 4.460 0.002 0.000 0.309 325 C C 1.778 176.735 174.990 -0.055 0.000 1.072 325 C CA 0.033 59.040 59.018 -0.020 0.000 1.441 325 C CB -1.065 26.670 27.740 -0.008 0.000 1.906 325 C HN 1.147 nan 8.230 nan 0.000 0.429 326 A N 3.385 126.174 122.820 -0.052 0.000 2.024 326 A HA -0.125 4.197 4.320 0.002 0.000 0.220 326 A C 2.095 179.628 177.584 -0.084 0.000 1.164 326 A CA 2.540 54.542 52.037 -0.059 0.000 0.643 326 A CB -0.571 18.413 19.000 -0.025 0.000 0.806 326 A HN 1.175 nan 8.150 nan 0.000 0.451 327 T N -2.954 111.545 114.554 -0.093 0.000 3.088 327 T HA 0.041 4.392 4.350 0.002 0.000 0.259 327 T C 0.490 175.123 174.700 -0.112 0.000 1.122 327 T CA 0.510 62.533 62.100 -0.129 0.000 1.095 327 T CB -0.134 68.631 68.868 -0.172 0.000 0.930 327 T HN 0.315 nan 8.240 nan 0.000 0.508 328 D N 1.688 122.038 120.400 -0.082 0.000 2.411 328 D HA 0.213 4.855 4.640 0.002 0.000 0.225 328 D C 0.865 177.125 176.300 -0.065 0.000 1.156 328 D CA -0.068 53.895 54.000 -0.061 0.000 0.874 328 D CB 1.362 42.139 40.800 -0.039 0.000 1.034 328 D HN 0.040 nan 8.370 nan 0.000 0.502 329 T N 3.216 117.725 114.554 -0.075 0.000 2.720 329 T HA -0.198 4.153 4.350 0.002 0.000 0.268 329 T C 1.737 176.400 174.700 -0.062 0.000 1.037 329 T CA 1.228 63.270 62.100 -0.097 0.000 1.144 329 T CB 0.138 68.941 68.868 -0.108 0.000 0.864 329 T HN 0.425 nan 8.240 nan 0.000 0.444 330 K N 1.193 121.593 120.400 0.000 0.000 2.057 330 K HA -0.095 4.226 4.320 0.002 0.000 0.207 330 K C 2.368 179.080 176.600 0.186 0.000 1.049 330 K CA 1.240 57.591 56.287 0.107 0.000 0.931 330 K CB -0.181 32.397 32.500 0.132 0.000 0.714 330 K HN 0.288 nan 8.250 nan 0.000 0.440 331 N N 0.251 119.001 118.700 0.082 0.000 2.084 331 N HA -0.152 4.590 4.740 0.002 0.000 0.190 331 N C 1.673 177.206 175.510 0.039 0.000 1.030 331 N CA 1.586 54.677 53.050 0.069 0.000 0.849 331 N CB 0.060 38.548 38.487 0.002 0.000 1.012 331 N HN 0.040 nan 8.380 nan 0.000 0.423 332 V N 1.459 121.353 119.914 -0.034 0.000 2.427 332 V HA -0.199 3.922 4.120 0.002 0.000 0.248 332 V C 2.652 178.719 176.094 -0.045 0.000 1.051 332 V CA 1.699 63.954 62.300 -0.075 0.000 1.048 332 V CB -0.712 31.038 31.823 -0.121 0.000 0.666 332 V HN 0.437 nan 8.190 nan 0.000 0.456 333 Q N -0.405 119.344 119.800 -0.085 0.000 2.050 333 Q HA -0.217 4.125 4.340 0.002 0.000 0.202 333 Q C 2.141 178.064 176.000 -0.127 0.000 0.980 333 Q CA 2.151 57.847 55.803 -0.178 0.000 0.840 333 Q CB -0.200 28.366 28.738 -0.287 0.000 0.898 333 Q HN 0.569 nan 8.270 nan 0.000 0.424 334 F N -0.446 119.503 119.950 -0.003 0.000 2.186 334 F HA -0.161 4.367 4.527 0.002 0.000 0.299 334 F C 2.246 178.051 175.800 0.009 0.000 1.090 334 F CA 0.846 58.861 58.000 0.023 0.000 1.307 334 F CB -0.270 38.738 39.000 0.014 0.000 1.019 334 F HN -0.042 nan 8.300 nan 0.000 0.489 335 V N -0.728 119.258 119.914 0.121 0.000 2.358 335 V HA -0.306 3.815 4.120 0.002 0.000 0.246 335 V C 2.125 178.190 176.094 -0.049 0.000 1.047 335 V CA 1.705 63.957 62.300 -0.079 0.000 1.035 335 V CB -0.727 30.949 31.823 -0.246 0.000 0.658 335 V HN 0.281 nan 8.190 nan 0.000 0.452 336 F N 1.406 121.326 119.950 -0.050 0.000 2.234 336 F HA -0.156 4.372 4.527 0.002 0.000 0.299 336 F C 2.098 177.968 175.800 0.116 0.000 1.087 336 F CA 1.902 59.925 58.000 0.039 0.000 1.340 336 F CB -0.293 38.696 39.000 -0.018 0.000 1.031 336 F HN 0.302 nan 8.300 nan 0.000 0.500 337 D N -0.049 120.440 120.400 0.148 0.000 2.097 337 D HA -0.176 4.465 4.640 0.002 0.000 0.195 337 D C 2.257 178.598 176.300 0.069 0.000 0.989 337 D CA 1.467 55.590 54.000 0.204 0.000 0.827 337 D CB -0.267 40.630 40.800 0.162 0.000 0.966 337 D HN 0.245 nan 8.370 nan 0.000 0.456 338 A N -0.151 122.694 122.820 0.043 0.000 1.902 338 A HA -0.103 4.219 4.320 0.002 0.000 0.217 338 A C 2.509 180.083 177.584 -0.017 0.000 1.181 338 A CA 1.560 53.625 52.037 0.046 0.000 0.623 338 A CB -0.849 18.217 19.000 0.111 0.000 0.818 338 A HN 0.224 nan 8.150 nan 0.000 0.443 339 V N -0.312 119.530 119.914 -0.119 0.000 2.343 339 V HA -0.227 3.895 4.120 0.002 0.000 0.247 339 V C 2.735 178.713 176.094 -0.194 0.000 1.051 339 V CA 2.473 64.693 62.300 -0.134 0.000 1.036 339 V CB -1.205 30.527 31.823 -0.151 0.000 0.654 339 V HN 0.603 nan 8.190 nan 0.000 0.451 340 T N -0.498 113.893 114.554 -0.271 0.000 2.788 340 T HA -0.188 4.163 4.350 0.002 0.000 0.268 340 T C 1.646 176.298 174.700 -0.079 0.000 1.044 340 T CA 1.586 63.604 62.100 -0.136 0.000 1.139 340 T CB -0.364 68.492 68.868 -0.021 0.000 0.867 340 T HN 0.510 nan 8.240 nan 0.000 0.454 341 D N 0.795 121.152 120.400 -0.072 0.000 2.117 341 D HA -0.058 4.583 4.640 0.002 0.000 0.197 341 D C 2.258 178.505 176.300 -0.087 0.000 0.987 341 D CA 0.761 54.724 54.000 -0.062 0.000 0.829 341 D CB -0.347 40.438 40.800 -0.025 0.000 0.961 341 D HN 0.220 nan 8.370 nan 0.000 0.460 342 V N 1.472 121.310 119.914 -0.127 0.000 2.343 342 V HA -0.202 3.919 4.120 0.002 0.000 0.247 342 V C 2.541 178.508 176.094 -0.213 0.000 1.051 342 V CA 1.015 63.179 62.300 -0.228 0.000 1.036 342 V CB -0.296 31.251 31.823 -0.460 0.000 0.654 342 V HN 0.179 nan 8.190 nan 0.000 0.451 343 I N -0.409 120.060 120.570 -0.168 0.000 2.226 343 I HA -0.247 3.925 4.170 0.002 0.000 0.245 343 I C 2.273 178.327 176.117 -0.106 0.000 1.100 343 I CA 1.754 62.980 61.300 -0.123 0.000 1.374 343 I CB -0.305 37.650 38.000 -0.074 0.000 1.057 343 I HN 0.240 nan 8.210 nan 0.000 0.413 344 I N 0.537 121.048 120.570 -0.097 0.000 2.226 344 I HA -0.252 3.920 4.170 0.002 0.000 0.245 344 I C 2.430 178.500 176.117 -0.078 0.000 1.100 344 I CA 1.172 62.416 61.300 -0.092 0.000 1.374 344 I CB -0.364 37.583 38.000 -0.088 0.000 1.057 344 I HN 0.165 nan 8.210 nan 0.000 0.413 345 K N 0.666 121.023 120.400 -0.073 0.000 2.155 345 K HA -0.059 4.262 4.320 0.002 0.000 0.203 345 K C 1.613 178.186 176.600 -0.046 0.000 1.052 345 K CA 1.190 57.444 56.287 -0.054 0.000 0.948 345 K CB -0.451 32.023 32.500 -0.044 0.000 0.728 345 K HN 0.335 nan 8.250 nan 0.000 0.448 346 N N 0.348 119.012 118.700 -0.059 0.000 2.368 346 N HA -0.029 4.712 4.740 0.002 0.000 0.178 346 N C 0.314 175.800 175.510 -0.040 0.000 1.021 346 N CA 0.495 53.523 53.050 -0.036 0.000 0.875 346 N CB -0.012 38.457 38.487 -0.030 0.000 1.020 346 N HN 0.132 nan 8.380 nan 0.000 0.433 347 N N 0.000 118.664 118.700 -0.060 0.000 1.763 347 N HA 0.000 4.741 4.740 0.002 0.000 0.220 347 N CA 0.000 53.011 53.050 -0.065 0.000 0.885 347 N CB 0.000 38.440 38.487 -0.078 0.000 1.341 347 N HN 0.000 nan 8.380 nan 0.000 0.667