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 1uu2_1_B DATA FIRST_RESID 17 DATA SEQUENCE EKRDKTYLAL NENPFPFPED LVDEVFRRLN SDALRIYYDS PDEELIEKIL DATA SEQUENCE SYLDTDFLSK NNVSVGNGAD EIIYVMMLMF DRSVFFPPTY SCYRIFAKAV DATA SEQUENCE GAKFLEVPLT KDLRIPEVNV GEGDVVFIPN PNNPTGHVFE REEIERILKT DATA SEQUENCE GAFVALDEAY YEFHGESYVD FLKKYENLAV IRTFSKAFSL AAQRVGYVVA DATA SEQUENCE SEKFIDAYNR VRLPFNVSYV SQMFAKVALD HREIFEERTK FIVEERERMK DATA SEQUENCE SALREMGYRI TDSRGNFVFV FMEKEEKERL LEHLRTKNVA VRSFREGVRI DATA SEQUENCE TIGKREENDM ILRELEVFK 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.568 176.600 -0.053 0.000 1.382 17 E CA 0.000 56.374 56.400 -0.044 0.000 0.976 17 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 18 K N 1.200 121.564 120.400 -0.059 0.000 6.490 18 K HA -0.137 4.183 4.320 -0.001 0.000 0.811 18 K C -0.886 175.649 176.600 -0.108 0.000 2.112 18 K CA 1.436 57.689 56.287 -0.056 0.000 1.664 18 K CB -1.665 30.825 32.500 -0.016 0.000 2.161 18 K HN 0.675 nan 8.250 nan 0.000 0.289 19 R N 1.724 122.156 120.500 -0.114 0.000 2.734 19 R HA 0.357 4.697 4.340 -0.001 0.000 0.268 19 R C -1.423 174.849 176.300 -0.047 0.000 1.785 19 R CA -0.564 55.440 56.100 -0.160 0.000 1.461 19 R CB 1.181 31.319 30.300 -0.271 0.000 1.308 19 R HN 0.608 nan 8.270 nan 0.000 0.586 20 D N 4.080 124.486 120.400 0.009 0.000 2.467 20 D HA 0.075 4.714 4.640 -0.001 0.000 0.220 20 D C -0.381 175.945 176.300 0.044 0.000 1.103 20 D CA -0.409 53.602 54.000 0.020 0.000 0.886 20 D CB 0.928 41.740 40.800 0.020 0.000 1.025 20 D HN 0.269 nan 8.370 nan 0.000 0.514 21 K N 2.129 122.552 120.400 0.038 0.000 4.546 21 K HA -0.199 4.120 4.320 -0.001 0.000 0.278 21 K C 0.016 176.654 176.600 0.064 0.000 0.746 21 K CA 0.661 56.980 56.287 0.054 0.000 0.826 21 K CB -1.239 31.284 32.500 0.039 0.000 1.996 21 K HN 0.503 nan 8.250 nan 0.000 0.387 22 T N 2.144 116.754 114.554 0.094 0.000 3.827 22 T HA 0.120 4.469 4.350 -0.001 0.000 0.202 22 T C -2.274 172.507 174.700 0.134 0.000 0.551 22 T CA -0.761 61.388 62.100 0.080 0.000 0.888 22 T CB -0.811 68.083 68.868 0.043 0.000 1.358 22 T HN 0.390 nan 8.240 nan 0.000 0.499 23 Y N 6.102 126.395 120.300 -0.012 0.000 2.331 23 Y HA 0.651 5.200 4.550 -0.001 0.000 0.326 23 Y C -1.161 174.726 175.900 -0.022 0.000 1.020 23 Y CA -1.326 56.762 58.100 -0.019 0.000 1.136 23 Y CB 1.075 39.528 38.460 -0.012 0.000 1.157 23 Y HN 0.459 nan 8.280 nan 0.000 0.444 24 L N 6.547 127.516 121.223 -0.423 0.000 2.913 24 L HA 0.482 4.822 4.340 -0.001 0.000 0.283 24 L C 0.412 177.018 176.870 -0.441 0.000 1.336 24 L CA 0.194 54.847 54.840 -0.312 0.000 0.815 24 L CB 0.309 42.260 42.059 -0.179 0.000 1.188 24 L HN 0.858 nan 8.230 nan 0.000 0.551 25 A N 0.087 122.453 122.820 -0.758 0.000 2.609 25 A HA 0.546 4.865 4.320 -0.001 0.000 0.286 25 A C 0.935 178.363 177.584 -0.261 0.000 1.138 25 A CA 0.124 51.832 52.037 -0.549 0.000 0.960 25 A CB 0.482 19.069 19.000 -0.689 0.000 1.208 25 A HN 0.372 nan 8.150 nan 0.000 0.541 26 L N -1.350 119.800 121.223 -0.123 0.000 3.521 26 L HA 0.224 4.563 4.340 -0.001 0.000 0.323 26 L C 0.061 176.949 176.870 0.030 0.000 1.268 26 L CA -0.134 54.721 54.840 0.026 0.000 1.064 26 L CB -0.042 42.122 42.059 0.176 0.000 1.455 26 L HN 0.494 nan 8.230 nan 0.000 0.622 27 N N 0.608 119.289 118.700 -0.031 0.000 2.741 27 N HA -0.196 4.543 4.740 -0.001 0.000 0.250 27 N C -0.346 175.213 175.510 0.082 0.000 1.115 27 N CA 0.596 53.646 53.050 -0.001 0.000 0.724 27 N CB -0.769 37.729 38.487 0.017 0.000 1.090 27 N HN 0.540 nan 8.380 nan 0.000 0.558 28 E N 0.731 120.983 120.200 0.088 0.000 2.354 28 E HA 0.098 4.448 4.350 -0.001 0.000 0.269 28 E C 0.196 176.860 176.600 0.107 0.000 1.036 28 E CA -0.665 55.811 56.400 0.126 0.000 0.876 28 E CB 0.582 30.367 29.700 0.143 0.000 1.009 28 E HN 0.151 nan 8.360 nan 0.000 0.416 29 N N 3.586 122.379 118.700 0.154 0.000 2.492 29 N HA -0.009 4.730 4.740 -0.001 0.000 0.262 29 N C -1.369 174.177 175.510 0.061 0.000 1.202 29 N CA -1.324 51.806 53.050 0.133 0.000 0.926 29 N CB 0.870 39.504 38.487 0.244 0.000 1.078 29 N HN 0.336 nan 8.380 nan 0.000 0.454 30 P HA -0.045 nan 4.420 nan 0.000 0.219 30 P C -0.037 177.279 177.300 0.025 0.000 1.150 30 P CA 0.941 63.975 63.100 -0.110 0.000 0.814 30 P CB 0.091 31.616 31.700 -0.291 0.000 0.787 31 F N 2.663 122.697 119.950 0.140 0.000 2.412 31 F HA 0.344 4.870 4.527 -0.001 0.000 0.348 31 F C -1.467 174.406 175.800 0.122 0.000 1.102 31 F CA -3.663 54.395 58.000 0.097 0.000 1.196 31 F CB -0.763 38.272 39.000 0.059 0.000 1.144 31 F HN -0.046 nan 8.300 nan 0.000 0.541 32 P HA 0.065 nan 4.420 nan 0.000 0.276 32 P C -0.552 176.904 177.300 0.260 0.000 1.252 32 P CA -0.339 62.904 63.100 0.238 0.000 0.802 32 P CB 0.743 32.542 31.700 0.166 0.000 1.035 33 F N 3.311 123.347 119.950 0.142 0.000 2.578 33 F HA 0.142 4.669 4.527 -0.001 0.000 0.381 33 F C -1.488 174.379 175.800 0.112 0.000 1.069 33 F CA -2.126 55.979 58.000 0.176 0.000 1.231 33 F CB -0.361 38.733 39.000 0.158 0.000 1.086 33 F HN 0.195 nan 8.300 nan 0.000 0.564 34 P HA -0.095 nan 4.420 nan 0.000 0.258 34 P C 0.169 177.328 177.300 -0.235 0.000 1.172 34 P CA 0.333 63.197 63.100 -0.394 0.000 0.762 34 P CB 0.775 32.145 31.700 -0.549 0.000 0.764 35 E N 2.572 122.721 120.200 -0.085 0.000 2.130 35 E HA -0.237 4.112 4.350 -0.001 0.000 0.196 35 E C 1.436 178.018 176.600 -0.030 0.000 0.998 35 E CA 1.684 58.083 56.400 -0.001 0.000 0.806 35 E CB -0.502 29.198 29.700 0.000 0.000 0.738 35 E HN 0.502 nan 8.360 nan 0.000 0.459 36 D N -0.588 119.758 120.400 -0.089 0.000 2.092 36 D HA -0.156 4.483 4.640 -0.001 0.000 0.193 36 D C 1.772 178.005 176.300 -0.111 0.000 0.994 36 D CA 1.258 55.204 54.000 -0.090 0.000 0.828 36 D CB -0.103 40.643 40.800 -0.090 0.000 0.963 36 D HN 0.195 nan 8.370 nan 0.000 0.450 37 L N -0.298 120.829 121.223 -0.159 0.000 2.201 37 L HA -0.106 4.233 4.340 -0.001 0.000 0.212 37 L C 2.499 179.408 176.870 0.066 0.000 1.105 37 L CA 0.326 55.093 54.840 -0.122 0.000 0.775 37 L CB -0.427 41.520 42.059 -0.186 0.000 0.913 37 L HN 0.035 nan 8.230 nan 0.000 0.440 38 V N -0.182 119.845 119.914 0.189 0.000 2.392 38 V HA -0.286 3.833 4.120 -0.001 0.000 0.249 38 V C 2.054 178.105 176.094 -0.071 0.000 1.059 38 V CA 1.855 64.327 62.300 0.287 0.000 1.051 38 V CB -0.480 31.548 31.823 0.342 0.000 0.658 38 V HN 0.462 nan 8.190 nan 0.000 0.455 39 D N -0.650 119.645 120.400 -0.175 0.000 2.234 39 D HA -0.127 4.512 4.640 -0.001 0.000 0.205 39 D C 2.114 178.040 176.300 -0.623 0.000 0.962 39 D CA 0.825 54.549 54.000 -0.461 0.000 0.855 39 D CB 0.095 40.761 40.800 -0.223 0.000 0.951 39 D HN 0.564 nan 8.370 nan 0.000 0.500 40 E N 0.621 120.598 120.200 -0.371 0.000 2.371 40 E HA -0.065 4.284 4.350 -0.001 0.000 0.194 40 E C 1.937 178.314 176.600 -0.371 0.000 1.012 40 E CA 0.065 56.273 56.400 -0.321 0.000 0.860 40 E CB 0.474 30.047 29.700 -0.213 0.000 0.811 40 E HN -0.025 nan 8.360 nan 0.000 0.502 41 V N 1.016 120.657 119.914 -0.455 0.000 2.244 41 V HA -0.246 3.873 4.120 -0.001 0.000 0.244 41 V C 2.079 177.941 176.094 -0.386 0.000 1.042 41 V CA 2.071 64.066 62.300 -0.509 0.000 1.006 41 V CB -0.644 30.687 31.823 -0.820 0.000 0.641 41 V HN 0.473 nan 8.190 nan 0.000 0.446 42 F N -0.092 119.721 119.950 -0.230 0.000 2.789 42 F HA 0.269 4.796 4.527 -0.001 0.000 0.300 42 F C 1.943 177.680 175.800 -0.105 0.000 1.132 42 F CA 0.208 58.106 58.000 -0.169 0.000 1.404 42 F CB -0.681 38.247 39.000 -0.120 0.000 1.114 42 F HN -0.129 nan 8.300 nan 0.000 0.584 43 R N 0.948 121.262 120.500 -0.310 0.000 2.323 43 R HA 0.153 4.492 4.340 -0.001 0.000 0.198 43 R C 1.069 177.328 176.300 -0.068 0.000 0.988 43 R CA 0.277 56.304 56.100 -0.122 0.000 1.041 43 R CB -0.173 29.989 30.300 -0.230 0.000 0.926 43 R HN 0.428 nan 8.270 nan 0.000 0.476 44 R N 0.100 120.546 120.500 -0.090 0.000 2.517 44 R HA 0.118 4.457 4.340 -0.001 0.000 0.265 44 R C -0.114 176.155 176.300 -0.051 0.000 0.921 44 R CA -0.184 55.871 56.100 -0.073 0.000 1.054 44 R CB 0.520 30.745 30.300 -0.125 0.000 1.340 44 R HN -0.041 nan 8.270 nan 0.000 0.551 45 L N 0.419 121.618 121.223 -0.041 0.000 2.289 45 L HA 0.493 4.832 4.340 -0.001 0.000 0.285 45 L C -0.488 176.453 176.870 0.118 0.000 1.049 45 L CA -0.618 54.210 54.840 -0.021 0.000 0.804 45 L CB 0.915 42.875 42.059 -0.164 0.000 1.195 45 L HN -0.214 nan 8.230 nan 0.000 0.428 46 N N 2.027 120.857 118.700 0.217 0.000 2.422 46 N HA 0.110 4.849 4.740 -0.001 0.000 0.264 46 N C 0.761 176.323 175.510 0.087 0.000 1.063 46 N CA 0.438 53.555 53.050 0.112 0.000 0.959 46 N CB 1.558 40.079 38.487 0.055 0.000 1.087 46 N HN 0.841 nan 8.380 nan 0.000 0.483 47 S N 2.362 118.085 115.700 0.037 0.000 2.547 47 S HA -0.121 4.348 4.470 -0.001 0.000 0.235 47 S C 0.988 175.567 174.600 -0.035 0.000 0.980 47 S CA 0.945 59.147 58.200 0.004 0.000 0.941 47 S CB -0.073 63.118 63.200 -0.015 0.000 0.763 47 S HN 0.657 nan 8.310 nan 0.000 0.532 48 D N 0.181 120.551 120.400 -0.049 0.000 2.346 48 D HA 0.308 4.948 4.640 -0.001 0.000 0.206 48 D C 1.764 177.981 176.300 -0.138 0.000 1.001 48 D CA 0.796 54.751 54.000 -0.076 0.000 0.871 48 D CB -0.050 40.719 40.800 -0.053 0.000 0.943 48 D HN 0.410 nan 8.370 nan 0.000 0.518 49 A N 0.070 122.756 122.820 -0.223 0.000 1.975 49 A HA 0.069 4.389 4.320 -0.001 0.000 0.215 49 A C 2.186 179.494 177.584 -0.459 0.000 1.170 49 A CA 0.298 52.069 52.037 -0.443 0.000 0.656 49 A CB -0.584 17.857 19.000 -0.933 0.000 0.821 49 A HN 0.297 nan 8.150 nan 0.000 0.449 50 L N 0.068 121.112 121.223 -0.299 0.000 2.263 50 L HA -0.260 4.079 4.340 -0.001 0.000 0.216 50 L C 2.688 179.442 176.870 -0.194 0.000 1.111 50 L CA 1.831 56.568 54.840 -0.171 0.000 0.773 50 L CB -0.527 41.504 42.059 -0.048 0.000 0.906 50 L HN 0.600 nan 8.230 nan 0.000 0.439 51 R N 0.912 121.296 120.500 -0.193 0.000 2.210 51 R HA 0.106 4.445 4.340 -0.001 0.000 0.203 51 R C 1.213 177.358 176.300 -0.258 0.000 1.010 51 R CA 0.180 56.164 56.100 -0.194 0.000 1.008 51 R CB -0.418 29.802 30.300 -0.134 0.000 0.923 51 R HN 0.386 nan 8.270 nan 0.000 0.469 52 I N -2.396 118.025 120.570 -0.249 0.000 3.078 52 I HA 0.316 4.486 4.170 -0.001 0.000 0.318 52 I C -0.800 175.093 176.117 -0.373 0.000 1.016 52 I CA -1.394 59.763 61.300 -0.238 0.000 1.130 52 I CB 0.694 38.629 38.000 -0.107 0.000 1.397 52 I HN -0.206 nan 8.210 nan 0.000 0.570 53 Y N 2.485 122.634 120.300 -0.250 0.000 2.627 53 Y HA 0.226 4.775 4.550 -0.002 0.000 0.347 53 Y C -0.304 175.460 175.900 -0.226 0.000 1.099 53 Y CA 0.126 57.928 58.100 -0.497 0.000 1.408 53 Y CB -0.377 37.514 38.460 -0.950 0.000 1.247 53 Y HN 0.361 nan 8.280 nan 0.000 0.506 54 Y N 3.475 123.690 120.300 -0.142 0.000 2.544 54 Y HA 0.003 4.552 4.550 -0.002 0.000 0.330 54 Y C 0.428 176.455 175.900 0.212 0.000 1.136 54 Y CA -0.869 57.230 58.100 -0.001 0.000 1.417 54 Y CB 0.107 38.543 38.460 -0.041 0.000 1.229 54 Y HN 0.528 nan 8.280 nan 0.000 0.532 55 D N 3.809 123.971 120.400 -0.397 0.000 2.662 55 D HA -0.112 4.527 4.640 -0.001 0.000 0.233 55 D C 0.997 177.235 176.300 -0.104 0.000 1.129 55 D CA 0.514 54.391 54.000 -0.206 0.000 0.851 55 D CB 1.027 41.618 40.800 -0.349 0.000 1.152 55 D HN 0.698 nan 8.370 nan 0.000 0.507 56 S N 3.521 119.255 115.700 0.057 0.000 2.537 56 S HA -0.081 4.388 4.470 -0.001 0.000 0.214 56 S C -1.830 172.796 174.600 0.043 0.000 1.157 56 S CA 0.294 58.541 58.200 0.078 0.000 1.500 56 S CB -0.547 62.648 63.200 -0.009 0.000 1.050 56 S HN 0.312 nan 8.310 nan 0.000 0.387 57 P HA 0.200 nan 4.420 nan 0.000 0.266 57 P C -1.105 176.190 177.300 -0.009 0.000 1.215 57 P CA 0.038 63.156 63.100 0.030 0.000 0.763 57 P CB 0.235 31.957 31.700 0.037 0.000 0.806 58 D N 2.433 122.841 120.400 0.014 0.000 2.389 58 D HA -0.037 4.602 4.640 -0.001 0.000 0.247 58 D C 1.225 177.523 176.300 -0.003 0.000 1.128 58 D CA 0.068 54.063 54.000 -0.008 0.000 0.884 58 D CB 0.666 41.540 40.800 0.124 0.000 1.194 58 D HN 0.381 nan 8.370 nan 0.000 0.441 59 E N 2.400 122.588 120.200 -0.020 0.000 2.130 59 E HA -0.250 4.099 4.350 -0.001 0.000 0.196 59 E C 1.345 177.949 176.600 0.007 0.000 0.998 59 E CA 1.184 57.579 56.400 -0.008 0.000 0.806 59 E CB 0.219 29.913 29.700 -0.011 0.000 0.738 59 E HN 0.670 nan 8.360 nan 0.000 0.459 60 E N 0.331 120.544 120.200 0.023 0.000 2.028 60 E HA -0.188 4.161 4.350 -0.001 0.000 0.190 60 E C 2.320 178.925 176.600 0.009 0.000 0.984 60 E CA 0.709 57.124 56.400 0.024 0.000 0.800 60 E CB -0.170 29.556 29.700 0.044 0.000 0.758 60 E HN 0.309 nan 8.360 nan 0.000 0.448 61 L N 0.975 122.205 121.223 0.012 0.000 2.021 61 L HA -0.257 4.083 4.340 -0.001 0.000 0.215 61 L C 2.359 179.208 176.870 -0.035 0.000 1.074 61 L CA 1.285 56.115 54.840 -0.017 0.000 0.760 61 L CB -0.275 41.781 42.059 -0.005 0.000 0.889 61 L HN 0.304 nan 8.230 nan 0.000 0.433 62 I N -0.066 120.492 120.570 -0.021 0.000 2.163 62 I HA -0.305 3.864 4.170 -0.001 0.000 0.243 62 I C 2.476 178.572 176.117 -0.036 0.000 1.085 62 I CA 1.603 62.885 61.300 -0.030 0.000 1.347 62 I CB -1.374 36.621 38.000 -0.009 0.000 1.044 62 I HN 0.408 nan 8.210 nan 0.000 0.408 63 E N 0.908 121.097 120.200 -0.018 0.000 2.070 63 E HA -0.257 4.092 4.350 -0.001 0.000 0.197 63 E C 2.151 178.744 176.600 -0.012 0.000 1.004 63 E CA 1.531 57.924 56.400 -0.012 0.000 0.805 63 E CB -0.163 29.537 29.700 -0.000 0.000 0.744 63 E HN 0.489 nan 8.360 nan 0.000 0.451 64 K N 0.213 120.605 120.400 -0.013 0.000 2.147 64 K HA -0.113 4.206 4.320 -0.001 0.000 0.205 64 K C 2.076 178.665 176.600 -0.018 0.000 1.049 64 K CA 0.714 56.998 56.287 -0.004 0.000 0.936 64 K CB 0.021 32.515 32.500 -0.009 0.000 0.722 64 K HN 0.130 nan 8.250 nan 0.000 0.446 65 I N 0.896 121.421 120.570 -0.076 0.000 2.202 65 I HA -0.222 3.947 4.170 -0.001 0.000 0.242 65 I C 2.111 178.188 176.117 -0.067 0.000 1.091 65 I CA 1.123 62.328 61.300 -0.158 0.000 1.368 65 I CB -0.863 36.968 38.000 -0.282 0.000 1.058 65 I HN 0.084 nan 8.210 nan 0.000 0.410 66 L N 1.008 122.199 121.223 -0.054 0.000 2.042 66 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 66 L C 2.918 179.774 176.870 -0.023 0.000 1.076 66 L CA 2.155 56.967 54.840 -0.047 0.000 0.749 66 L CB -1.414 40.618 42.059 -0.044 0.000 0.893 66 L HN 0.364 nan 8.230 nan 0.000 0.432 67 S N -1.462 114.244 115.700 0.009 0.000 2.356 67 S HA -0.294 4.175 4.470 -0.001 0.000 0.223 67 S C 2.219 176.850 174.600 0.053 0.000 1.032 67 S CA 1.075 59.293 58.200 0.030 0.000 1.005 67 S CB -0.904 62.325 63.200 0.049 0.000 0.867 67 S HN 0.444 nan 8.310 nan 0.000 0.449 68 Y N 2.316 122.586 120.300 -0.050 0.000 2.151 68 Y HA -0.046 4.503 4.550 -0.001 0.000 0.284 68 Y C 2.016 177.890 175.900 -0.043 0.000 1.166 68 Y CA 1.819 59.896 58.100 -0.039 0.000 1.163 68 Y CB -0.514 37.888 38.460 -0.098 0.000 0.974 68 Y HN 0.285 nan 8.280 nan 0.000 0.511 69 L N -0.208 120.965 121.223 -0.083 0.000 2.275 69 L HA -0.160 4.180 4.340 -0.001 0.000 0.215 69 L C 0.715 177.502 176.870 -0.139 0.000 1.119 69 L CA 1.295 56.039 54.840 -0.160 0.000 0.790 69 L CB -0.673 41.329 42.059 -0.095 0.000 0.919 69 L HN 0.195 nan 8.230 nan 0.000 0.443 70 D N 1.942 122.287 120.400 -0.092 0.000 2.890 70 D HA -0.167 4.472 4.640 -0.001 0.000 0.226 70 D C 0.202 176.481 176.300 -0.035 0.000 1.207 70 D CA 1.048 55.017 54.000 -0.052 0.000 0.764 70 D CB -0.069 40.702 40.800 -0.049 0.000 0.948 70 D HN 0.474 nan 8.370 nan 0.000 0.404 71 T N -0.655 113.867 114.554 -0.053 0.000 2.883 71 T HA 0.607 4.956 4.350 -0.001 0.000 0.284 71 T C 0.632 175.346 174.700 0.023 0.000 1.041 71 T CA -0.022 62.067 62.100 -0.018 0.000 1.007 71 T CB 1.703 70.439 68.868 -0.220 0.000 1.220 71 T HN 0.036 nan 8.240 nan 0.000 0.552 72 D N -1.227 119.276 120.400 0.172 0.000 2.479 72 D HA 0.200 4.839 4.640 -0.001 0.000 0.218 72 D C 0.558 177.018 176.300 0.266 0.000 1.177 72 D CA -0.486 53.619 54.000 0.174 0.000 0.830 72 D CB -0.188 40.708 40.800 0.159 0.000 1.014 72 D HN 0.508 nan 8.370 nan 0.000 0.503 73 F N -0.551 119.411 119.950 0.019 0.000 2.570 73 F HA 0.390 4.917 4.527 -0.001 0.000 0.290 73 F C 0.186 176.003 175.800 0.028 0.000 0.910 73 F CA -0.851 57.163 58.000 0.023 0.000 1.119 73 F CB -0.488 38.526 39.000 0.024 0.000 0.922 73 F HN -0.244 nan 8.300 nan 0.000 0.703 74 L N 2.614 123.461 121.223 -0.627 0.000 2.482 74 L HA 0.471 4.810 4.340 -0.001 0.000 0.273 74 L C 0.707 177.494 176.870 -0.140 0.000 1.228 74 L CA 0.170 54.804 54.840 -0.344 0.000 0.827 74 L CB 0.091 41.880 42.059 -0.449 0.000 1.099 74 L HN 0.500 nan 8.230 nan 0.000 0.494 75 S N -0.193 115.470 115.700 -0.061 0.000 2.998 75 S HA 0.467 4.937 4.470 -0.001 0.000 0.323 75 S C 0.581 175.172 174.600 -0.015 0.000 1.141 75 S CA -0.925 57.260 58.200 -0.025 0.000 0.873 75 S CB 1.219 64.423 63.200 0.006 0.000 1.315 75 S HN 0.557 nan 8.310 nan 0.000 0.637 76 K N 1.198 121.597 120.400 -0.001 0.000 2.009 76 K HA -0.045 4.274 4.320 -0.001 0.000 0.210 76 K C 1.274 177.886 176.600 0.019 0.000 1.049 76 K CA 1.679 57.969 56.287 0.005 0.000 0.929 76 K CB -0.582 31.922 32.500 0.007 0.000 0.714 76 K HN 0.484 nan 8.250 nan 0.000 0.440 77 N N 1.454 120.170 118.700 0.027 0.000 2.609 77 N HA -0.076 4.664 4.740 -0.001 0.000 0.190 77 N C 0.176 175.725 175.510 0.064 0.000 1.157 77 N CA 0.782 53.858 53.050 0.043 0.000 0.918 77 N CB -0.086 38.427 38.487 0.042 0.000 0.978 77 N HN 0.319 nan 8.380 nan 0.000 0.448 78 N N -0.585 118.148 118.700 0.056 0.000 2.205 78 N HA 0.104 4.843 4.740 -0.001 0.000 0.201 78 N C -0.634 174.928 175.510 0.086 0.000 1.128 78 N CA 0.042 53.138 53.050 0.077 0.000 0.867 78 N CB 1.128 39.640 38.487 0.041 0.000 0.996 78 N HN -0.117 nan 8.380 nan 0.000 0.503 79 V N -0.474 119.486 119.914 0.076 0.000 2.735 79 V HA 0.659 4.779 4.120 -0.001 0.000 0.310 79 V C -0.209 175.951 176.094 0.110 0.000 1.061 79 V CA -0.696 61.661 62.300 0.095 0.000 0.913 79 V CB 1.879 33.737 31.823 0.059 0.000 1.005 79 V HN 0.021 nan 8.190 nan 0.000 0.428 80 S N 2.175 117.962 115.700 0.145 0.000 2.851 80 S HA 0.913 5.382 4.470 -0.001 0.000 0.313 80 S C -1.489 173.239 174.600 0.213 0.000 1.163 80 S CA -0.403 57.906 58.200 0.182 0.000 0.850 80 S CB 2.137 65.507 63.200 0.283 0.000 1.245 80 S HN 0.565 nan 8.310 nan 0.000 0.558 81 V N -0.201 119.869 119.914 0.259 0.000 3.159 81 V HA 0.911 5.030 4.120 -0.001 0.000 0.308 81 V C -0.012 176.251 176.094 0.281 0.000 1.190 81 V CA 0.199 62.648 62.300 0.248 0.000 1.037 81 V CB 2.066 34.000 31.823 0.185 0.000 1.060 81 V HN 1.144 nan 8.190 nan 0.000 0.437 82 G N 0.850 109.786 108.800 0.227 0.000 2.696 82 G HA2 0.358 4.317 3.960 -0.001 0.000 0.295 82 G HA3 0.358 4.317 3.960 -0.001 0.000 0.295 82 G C -1.043 173.938 174.900 0.135 0.000 1.398 82 G CA -0.817 44.406 45.100 0.206 0.000 0.920 82 G HN 0.667 nan 8.290 nan 0.000 0.492 83 N N 0.809 119.563 118.700 0.091 0.000 2.484 83 N HA 0.436 5.175 4.740 -0.001 0.000 0.295 83 N C 0.860 176.407 175.510 0.062 0.000 1.240 83 N CA 1.507 54.592 53.050 0.058 0.000 1.085 83 N CB -0.626 37.871 38.487 0.016 0.000 1.465 83 N HN 1.562 nan 8.380 nan 0.000 0.496 84 G N 1.163 110.015 108.800 0.087 0.000 2.781 84 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.683 84 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.683 84 G C 0.669 175.634 174.900 0.107 0.000 1.390 84 G CA -0.250 44.908 45.100 0.098 0.000 0.850 84 G HN 0.791 nan 8.290 nan 0.000 0.557 85 A N -0.509 122.369 122.820 0.096 0.000 2.067 85 A HA 0.114 4.433 4.320 -0.001 0.000 0.219 85 A C 1.990 179.668 177.584 0.155 0.000 1.158 85 A CA 2.340 54.421 52.037 0.073 0.000 0.661 85 A CB -0.336 18.660 19.000 -0.007 0.000 0.801 85 A HN 0.736 nan 8.150 nan 0.000 0.452 86 D N -0.223 120.301 120.400 0.207 0.000 2.123 86 D HA -0.165 4.474 4.640 -0.001 0.000 0.196 86 D C 1.853 178.229 176.300 0.126 0.000 0.992 86 D CA 1.438 55.626 54.000 0.313 0.000 0.833 86 D CB -0.275 40.743 40.800 0.364 0.000 0.954 86 D HN 0.676 nan 8.370 nan 0.000 0.455 87 E N -0.240 119.998 120.200 0.063 0.000 2.077 87 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 87 E C 2.041 178.752 176.600 0.185 0.000 0.989 87 E CA 0.589 57.008 56.400 0.031 0.000 0.800 87 E CB 0.015 29.732 29.700 0.027 0.000 0.746 87 E HN 0.144 nan 8.360 nan 0.000 0.452 88 I N 0.756 121.455 120.570 0.214 0.000 2.127 88 I HA -0.306 3.864 4.170 -0.001 0.000 0.241 88 I C 2.145 178.441 176.117 0.298 0.000 1.075 88 I CA 0.973 62.412 61.300 0.233 0.000 1.334 88 I CB -0.465 37.585 38.000 0.083 0.000 1.040 88 I HN 0.162 nan 8.210 nan 0.000 0.405 89 I N -0.578 120.199 120.570 0.344 0.000 2.052 89 I HA -0.358 3.811 4.170 -0.001 0.000 0.235 89 I C 2.411 178.779 176.117 0.418 0.000 1.046 89 I CA 1.745 63.366 61.300 0.534 0.000 1.308 89 I CB -1.020 37.401 38.000 0.701 0.000 1.031 89 I HN 0.166 nan 8.210 nan 0.000 0.395 90 Y N 1.125 121.432 120.300 0.012 0.000 2.062 90 Y HA -0.365 4.184 4.550 -0.001 0.000 0.273 90 Y C 2.572 178.489 175.900 0.027 0.000 1.206 90 Y CA 2.887 60.880 58.100 -0.178 0.000 1.125 90 Y CB -0.631 37.541 38.460 -0.479 0.000 0.951 90 Y HN 0.156 nan 8.280 nan 0.000 0.501 91 V N -2.459 117.662 119.914 0.345 0.000 2.379 91 V HA -0.294 3.825 4.120 -0.001 0.000 0.245 91 V C 2.208 178.459 176.094 0.262 0.000 1.044 91 V CA 1.954 64.418 62.300 0.274 0.000 1.036 91 V CB -0.943 31.041 31.823 0.267 0.000 0.664 91 V HN 0.467 nan 8.190 nan 0.000 0.453 92 M N -0.196 119.625 119.600 0.367 0.000 2.082 92 M HA -0.205 4.274 4.480 -0.001 0.000 0.258 92 M C 2.450 179.031 176.300 0.468 0.000 1.069 92 M CA 2.640 58.210 55.300 0.450 0.000 1.102 92 M CB -0.552 32.340 32.600 0.487 0.000 1.336 92 M HN 0.320 nan 8.290 nan 0.000 0.404 93 M N -0.252 119.610 119.600 0.437 0.000 2.337 93 M HA -0.208 4.271 4.480 -0.001 0.000 0.261 93 M C 1.873 178.295 176.300 0.204 0.000 1.067 93 M CA 1.276 56.782 55.300 0.344 0.000 1.074 93 M CB -0.545 32.171 32.600 0.195 0.000 1.395 93 M HN 0.323 nan 8.290 nan 0.000 0.431 94 L N -0.137 121.164 121.223 0.130 0.000 2.270 94 L HA -0.023 4.316 4.340 -0.001 0.000 0.210 94 L C 2.066 178.943 176.870 0.010 0.000 1.104 94 L CA 0.521 55.392 54.840 0.051 0.000 0.804 94 L CB -0.165 41.912 42.059 0.030 0.000 0.937 94 L HN 0.442 nan 8.230 nan 0.000 0.450 95 M N -2.240 117.341 119.600 -0.030 0.000 2.637 95 M HA 0.348 4.827 4.480 -0.001 0.000 0.286 95 M C -1.021 174.940 176.300 -0.566 0.000 1.246 95 M CA 0.157 55.294 55.300 -0.272 0.000 0.978 95 M CB 0.183 32.558 32.600 -0.375 0.000 1.417 95 M HN -0.195 nan 8.290 nan 0.000 0.487 96 F N -0.168 119.817 119.950 0.058 0.000 2.608 96 F HA 0.309 4.835 4.527 -0.001 0.000 0.309 96 F C 0.884 176.723 175.800 0.064 0.000 1.103 96 F CA -1.070 56.965 58.000 0.059 0.000 0.954 96 F CB 1.371 40.419 39.000 0.079 0.000 1.267 96 F HN 0.054 nan 8.300 nan 0.000 0.444 97 D N 1.093 121.644 120.400 0.252 0.000 2.133 97 D HA -0.157 4.482 4.640 -0.001 0.000 0.195 97 D C 0.462 176.849 176.300 0.145 0.000 0.997 97 D CA 1.438 55.529 54.000 0.151 0.000 0.840 97 D CB 0.355 41.225 40.800 0.117 0.000 0.947 97 D HN 0.492 nan 8.370 nan 0.000 0.452 98 R N -0.485 120.117 120.500 0.171 0.000 2.584 98 R HA 0.304 4.643 4.340 -0.001 0.000 0.276 98 R C -1.637 174.755 176.300 0.152 0.000 1.046 98 R CA -0.529 55.649 56.100 0.130 0.000 0.906 98 R CB 1.919 32.255 30.300 0.060 0.000 1.215 98 R HN -0.219 nan 8.270 nan 0.000 0.449 99 S N 2.272 118.077 115.700 0.174 0.000 2.437 99 S HA 0.503 4.972 4.470 -0.001 0.000 0.305 99 S C -0.997 173.628 174.600 0.042 0.000 1.109 99 S CA -0.561 57.765 58.200 0.210 0.000 1.099 99 S CB 1.632 64.982 63.200 0.249 0.000 1.004 99 S HN 0.329 nan 8.310 nan 0.000 0.475 100 V N 5.332 125.231 119.914 -0.026 0.000 2.531 100 V HA 0.657 4.777 4.120 -0.001 0.000 0.301 100 V C -0.908 174.897 176.094 -0.482 0.000 1.034 100 V CA -0.773 61.319 62.300 -0.346 0.000 0.865 100 V CB 0.765 32.457 31.823 -0.218 0.000 0.995 100 V HN 0.809 nan 8.190 nan 0.000 0.424 101 F N 2.075 121.666 119.950 -0.599 0.000 2.631 101 F HA 0.889 5.415 4.527 -0.001 0.000 0.328 101 F C -1.114 174.185 175.800 -0.835 0.000 1.067 101 F CA -1.974 55.527 58.000 -0.832 0.000 0.969 101 F CB 1.252 39.942 39.000 -0.516 0.000 1.332 101 F HN 0.222 nan 8.300 nan 0.000 0.490 102 F N 1.853 121.960 119.950 0.263 0.000 2.430 102 F HA 0.491 5.018 4.527 -0.001 0.000 0.362 102 F C -2.630 173.309 175.800 0.231 0.000 1.103 102 F CA -2.975 55.139 58.000 0.191 0.000 1.045 102 F CB 0.854 39.953 39.000 0.164 0.000 1.276 102 F HN 0.122 nan 8.300 nan 0.000 0.444 103 P HA 0.093 nan 4.420 nan 0.000 0.269 103 P C -2.641 174.781 177.300 0.203 0.000 1.215 103 P CA -1.322 61.921 63.100 0.238 0.000 0.780 103 P CB 0.430 32.246 31.700 0.193 0.000 0.898 104 P HA 0.105 nan 4.420 nan 0.000 0.282 104 P C -0.250 177.067 177.300 0.028 0.000 1.274 104 P CA 0.266 63.366 63.100 0.001 0.000 0.770 104 P CB 0.568 32.169 31.700 -0.165 0.000 0.867 105 T N 1.112 115.704 114.554 0.063 0.000 2.551 105 T HA 0.242 4.591 4.350 -0.001 0.000 0.249 105 T C -0.528 174.187 174.700 0.025 0.000 0.851 105 T CA -0.553 61.633 62.100 0.144 0.000 1.149 105 T CB -0.055 69.046 68.868 0.389 0.000 1.456 105 T HN 0.159 nan 8.240 nan 0.000 0.514 106 Y N 1.935 122.105 120.300 -0.216 0.000 2.537 106 Y HA 0.383 4.932 4.550 -0.001 0.000 0.339 106 Y C 1.857 177.491 175.900 -0.443 0.000 1.066 106 Y CA -0.832 56.968 58.100 -0.500 0.000 1.357 106 Y CB 0.568 38.356 38.460 -1.120 0.000 1.175 106 Y HN 0.742 nan 8.280 nan 0.000 0.525 107 S N 3.219 118.711 115.700 -0.348 0.000 2.440 107 S HA -0.193 4.276 4.470 -0.001 0.000 0.240 107 S C 1.835 176.034 174.600 -0.668 0.000 1.014 107 S CA 1.796 59.784 58.200 -0.354 0.000 0.980 107 S CB -0.375 62.733 63.200 -0.154 0.000 0.775 107 S HN 0.888 nan 8.310 nan 0.000 0.499 108 C N 0.542 119.099 119.300 -1.237 0.000 2.464 108 C HA 0.126 4.585 4.460 -0.001 0.000 0.278 108 C C 2.094 176.452 174.990 -1.054 0.000 1.375 108 C CA -0.163 58.032 59.018 -1.372 0.000 1.761 108 C CB -1.723 24.861 27.740 -1.928 0.000 1.944 108 C HN 0.659 nan 8.230 nan 0.000 0.509 109 Y N 1.511 121.284 120.300 -0.879 0.000 2.102 109 Y HA -0.245 4.305 4.550 -0.001 0.000 0.280 109 Y C 2.688 177.933 175.900 -1.091 0.000 1.178 109 Y CA 1.767 59.247 58.100 -1.034 0.000 1.146 109 Y CB -0.871 36.658 38.460 -1.550 0.000 0.968 109 Y HN 0.332 nan 8.280 nan 0.000 0.504 110 R N -0.032 120.034 120.500 -0.723 0.000 2.066 110 R HA -0.121 4.218 4.340 -0.001 0.000 0.232 110 R C 2.054 178.088 176.300 -0.442 0.000 1.131 110 R CA 1.405 57.195 56.100 -0.516 0.000 0.955 110 R CB -0.232 29.906 30.300 -0.271 0.000 0.851 110 R HN 0.189 nan 8.270 nan 0.000 0.432 111 I N 0.740 121.060 120.570 -0.418 0.000 2.163 111 I HA -0.269 3.900 4.170 -0.001 0.000 0.243 111 I C 2.149 178.186 176.117 -0.133 0.000 1.085 111 I CA 1.400 62.523 61.300 -0.296 0.000 1.347 111 I CB -1.219 36.549 38.000 -0.386 0.000 1.044 111 I HN 0.111 nan 8.210 nan 0.000 0.408 112 F N 1.510 121.331 119.950 -0.215 0.000 2.075 112 F HA -0.102 4.424 4.527 -0.001 0.000 0.297 112 F C 2.736 178.381 175.800 -0.258 0.000 1.113 112 F CA 1.000 58.882 58.000 -0.197 0.000 1.218 112 F CB -1.560 37.359 39.000 -0.134 0.000 0.984 112 F HN 0.044 nan 8.300 nan 0.000 0.472 113 A N -0.597 122.191 122.820 -0.052 0.000 2.019 113 A HA -0.226 4.094 4.320 -0.001 0.000 0.219 113 A C 2.254 179.853 177.584 0.025 0.000 1.164 113 A CA 1.798 53.814 52.037 -0.034 0.000 0.644 113 A CB -0.778 18.205 19.000 -0.027 0.000 0.805 113 A HN 0.386 nan 8.150 nan 0.000 0.449 114 K N -0.719 119.658 120.400 -0.039 0.000 2.243 114 K HA 0.169 4.489 4.320 -0.001 0.000 0.201 114 K C 1.890 178.521 176.600 0.051 0.000 1.051 114 K CA 0.847 57.169 56.287 0.059 0.000 0.970 114 K CB -0.167 32.340 32.500 0.011 0.000 0.755 114 K HN 0.361 nan 8.250 nan 0.000 0.465 115 A N 0.143 122.976 122.820 0.021 0.000 1.975 115 A HA 0.025 4.344 4.320 -0.001 0.000 0.215 115 A C 1.892 179.462 177.584 -0.024 0.000 1.170 115 A CA 0.597 52.653 52.037 0.031 0.000 0.656 115 A CB 0.013 19.071 19.000 0.097 0.000 0.821 115 A HN 0.122 nan 8.150 nan 0.000 0.449 116 V N -0.605 119.240 119.914 -0.114 0.000 3.041 116 V HA 0.162 4.281 4.120 -0.001 0.000 0.260 116 V C 1.815 177.896 176.094 -0.022 0.000 1.105 116 V CA 1.127 63.344 62.300 -0.139 0.000 1.125 116 V CB -0.875 30.799 31.823 -0.250 0.000 0.730 116 V HN 1.040 nan 8.190 nan 0.000 0.479 117 G N 0.241 109.058 108.800 0.028 0.000 2.160 117 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.244 117 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.244 117 G C 0.205 175.150 174.900 0.075 0.000 1.022 117 G CA 0.265 45.400 45.100 0.058 0.000 0.741 117 G HN 0.986 nan 8.290 nan 0.000 0.508 118 A N -0.521 122.361 122.820 0.105 0.000 2.287 118 A HA 0.736 5.055 4.320 -0.001 0.000 0.273 118 A C 0.592 178.291 177.584 0.192 0.000 1.091 118 A CA 0.074 52.191 52.037 0.134 0.000 0.817 118 A CB 0.630 19.714 19.000 0.140 0.000 1.069 118 A HN 0.458 nan 8.150 nan 0.000 0.492 119 K N 0.583 121.067 120.400 0.139 0.000 2.227 119 K HA 0.517 4.837 4.320 -0.001 0.000 0.280 119 K C -1.286 175.388 176.600 0.122 0.000 1.041 119 K CA -0.117 56.203 56.287 0.055 0.000 0.905 119 K CB 0.358 32.862 32.500 0.007 0.000 1.068 119 K HN 0.575 nan 8.250 nan 0.000 0.470 120 F N 2.363 122.294 119.950 -0.032 0.000 2.620 120 F HA 0.640 5.166 4.527 -0.001 0.000 0.320 120 F C -1.728 173.938 175.800 -0.224 0.000 1.069 120 F CA -1.351 56.571 58.000 -0.129 0.000 0.953 120 F CB 1.185 40.154 39.000 -0.051 0.000 1.322 120 F HN 0.202 nan 8.300 nan 0.000 0.479 121 L N 2.203 123.298 121.223 -0.213 0.000 2.528 121 L HA 0.439 4.778 4.340 -0.001 0.000 0.267 121 L C -1.542 175.112 176.870 -0.360 0.000 0.961 121 L CA -0.269 54.422 54.840 -0.248 0.000 0.866 121 L CB 2.088 44.038 42.059 -0.183 0.000 1.248 121 L HN 0.911 nan 8.230 nan 0.000 0.404 122 E N 4.134 124.215 120.200 -0.199 0.000 2.167 122 E HA 0.407 4.756 4.350 -0.001 0.000 0.284 122 E C -0.956 175.639 176.600 -0.009 0.000 1.016 122 E CA -0.461 55.840 56.400 -0.165 0.000 0.817 122 E CB 2.422 32.139 29.700 0.028 0.000 1.080 122 E HN 0.303 nan 8.360 nan 0.000 0.397 123 V N 5.787 125.751 119.914 0.084 0.000 2.376 123 V HA 0.242 4.361 4.120 -0.001 0.000 0.287 123 V C -2.278 173.961 176.094 0.242 0.000 1.015 123 V CA -2.342 60.066 62.300 0.181 0.000 0.834 123 V CB 1.356 33.337 31.823 0.264 0.000 1.001 123 V HN 0.579 nan 8.190 nan 0.000 0.428 124 P HA 0.069 nan 4.420 nan 0.000 0.264 124 P C -0.051 177.337 177.300 0.147 0.000 1.183 124 P CA 0.201 63.394 63.100 0.154 0.000 0.763 124 P CB 0.465 32.229 31.700 0.107 0.000 0.807 125 L N 1.909 123.231 121.223 0.166 0.000 2.473 125 L HA 0.147 4.486 4.340 -0.001 0.000 0.268 125 L C 1.516 178.428 176.870 0.070 0.000 1.215 125 L CA -0.172 54.743 54.840 0.126 0.000 0.823 125 L CB -0.137 42.026 42.059 0.174 0.000 1.099 125 L HN 0.424 nan 8.230 nan 0.000 0.483 126 T N -1.397 113.178 114.554 0.035 0.000 2.855 126 T HA 0.048 4.397 4.350 -0.001 0.000 0.314 126 T C 1.057 175.766 174.700 0.016 0.000 1.077 126 T CA -0.356 61.755 62.100 0.017 0.000 1.095 126 T CB 0.568 69.436 68.868 0.000 0.000 0.987 126 T HN 0.736 nan 8.240 nan 0.000 0.546 127 K N 1.049 121.454 120.400 0.009 0.000 2.218 127 K HA -0.161 4.158 4.320 -0.001 0.000 0.205 127 K C 0.680 177.270 176.600 -0.016 0.000 1.046 127 K CA 1.939 58.227 56.287 0.002 0.000 0.933 127 K CB -0.411 32.083 32.500 -0.011 0.000 0.728 127 K HN 0.643 nan 8.250 nan 0.000 0.454 128 D N 1.038 121.422 120.400 -0.026 0.000 2.325 128 D HA 0.176 4.815 4.640 -0.001 0.000 0.225 128 D C -0.217 176.025 176.300 -0.097 0.000 1.096 128 D CA 0.071 54.041 54.000 -0.049 0.000 0.844 128 D CB 0.041 40.820 40.800 -0.035 0.000 0.925 128 D HN 0.120 nan 8.370 nan 0.000 0.513 129 L N -0.165 120.999 121.223 -0.097 0.000 3.717 129 L HA -0.271 4.069 4.340 -0.001 0.000 0.411 129 L C 0.109 176.933 176.870 -0.076 0.000 1.233 129 L CA 0.449 55.170 54.840 -0.199 0.000 0.917 129 L CB -1.289 40.377 42.059 -0.655 0.000 1.902 129 L HN 0.219 nan 8.230 nan 0.000 0.894 130 R N 0.236 120.742 120.500 0.010 0.000 2.674 130 R HA 0.637 4.976 4.340 -0.001 0.000 0.266 130 R C 0.278 176.629 176.300 0.085 0.000 1.016 130 R CA -1.013 55.126 56.100 0.066 0.000 1.062 130 R CB 1.313 31.627 30.300 0.023 0.000 1.142 130 R HN 0.096 nan 8.270 nan 0.000 0.517 131 I N 3.733 124.352 120.570 0.081 0.000 2.533 131 I HA 0.055 4.224 4.170 -0.001 0.000 0.284 131 I C -1.615 174.369 176.117 -0.222 0.000 1.109 131 I CA -1.377 59.832 61.300 -0.152 0.000 1.412 131 I CB 0.424 38.296 38.000 -0.214 0.000 1.396 131 I HN 0.180 nan 8.210 nan 0.000 0.543 132 P HA 0.117 nan 4.420 nan 0.000 0.285 132 P C -0.818 176.383 177.300 -0.165 0.000 1.282 132 P CA -0.275 62.716 63.100 -0.182 0.000 0.778 132 P CB 0.483 32.109 31.700 -0.123 0.000 1.222 133 E N -0.645 119.508 120.200 -0.078 0.000 2.256 133 E HA 0.502 4.851 4.350 -0.001 0.000 0.268 133 E C -0.847 175.746 176.600 -0.012 0.000 0.877 133 E CA -0.554 55.817 56.400 -0.049 0.000 0.757 133 E CB 1.971 31.649 29.700 -0.035 0.000 1.183 133 E HN 0.251 nan 8.360 nan 0.000 0.418 134 V N -0.132 119.784 119.914 0.003 0.000 3.195 134 V HA 0.322 4.441 4.120 -0.001 0.000 0.311 134 V C -0.007 176.099 176.094 0.020 0.000 1.669 134 V CA -1.252 61.061 62.300 0.021 0.000 0.971 134 V CB 0.179 32.033 31.823 0.050 0.000 1.007 134 V HN 0.546 nan 8.190 nan 0.000 0.485 135 N N 0.081 118.796 118.700 0.024 0.000 2.178 135 N HA 0.478 5.217 4.740 -0.001 0.000 0.222 135 N C -0.002 175.522 175.510 0.023 0.000 1.350 135 N CA 0.981 54.042 53.050 0.018 0.000 0.874 135 N CB 0.354 38.850 38.487 0.014 0.000 1.086 135 N HN 1.078 nan 8.380 nan 0.000 0.452 136 V N -5.474 114.449 119.914 0.016 0.000 3.427 136 V HA 0.969 5.088 4.120 -0.001 0.000 0.311 136 V C -0.210 175.893 176.094 0.015 0.000 1.473 136 V CA -0.383 61.924 62.300 0.012 0.000 0.978 136 V CB 0.931 32.754 31.823 0.000 0.000 1.101 136 V HN 0.965 nan 8.190 nan 0.000 0.481 137 G N 0.280 109.088 108.800 0.014 0.000 3.014 137 G HA2 0.122 4.081 3.960 -0.001 0.000 0.683 137 G HA3 0.122 4.081 3.960 -0.001 0.000 0.683 137 G C -0.832 174.094 174.900 0.043 0.000 1.271 137 G CA -0.059 45.058 45.100 0.027 0.000 0.843 137 G HN 1.268 nan 8.290 nan 0.000 0.612 138 E N 0.675 120.911 120.200 0.060 0.000 2.373 138 E HA 0.480 4.830 4.350 -0.001 0.000 0.267 138 E C 1.447 178.118 176.600 0.119 0.000 1.032 138 E CA 0.984 57.443 56.400 0.098 0.000 0.889 138 E CB 0.559 30.316 29.700 0.095 0.000 0.984 138 E HN 2.246 nan 8.360 nan 0.000 0.425 139 G N 3.977 112.889 108.800 0.186 0.000 2.213 139 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.226 139 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.226 139 G C -0.222 174.814 174.900 0.228 0.000 0.992 139 G CA 0.122 45.352 45.100 0.217 0.000 0.632 139 G HN 0.625 nan 8.290 nan 0.000 0.511 140 D N -0.243 120.230 120.400 0.121 0.000 2.269 140 D HA 0.596 5.235 4.640 -0.001 0.000 0.244 140 D C -0.492 175.713 176.300 -0.158 0.000 0.992 140 D CA -0.234 53.790 54.000 0.040 0.000 0.894 140 D CB 2.556 43.371 40.800 0.025 0.000 1.248 140 D HN 0.393 nan 8.370 nan 0.000 0.468 141 V N 1.853 121.641 119.914 -0.209 0.000 2.443 141 V HA 0.384 4.503 4.120 -0.001 0.000 0.293 141 V C -0.952 175.124 176.094 -0.030 0.000 1.021 141 V CA -0.618 61.445 62.300 -0.395 0.000 0.848 141 V CB 1.525 32.888 31.823 -0.767 0.000 0.998 141 V HN 0.326 nan 8.190 nan 0.000 0.424 142 V N 7.195 127.063 119.914 -0.075 0.000 2.398 142 V HA 0.653 4.772 4.120 -0.001 0.000 0.286 142 V C -0.829 175.248 176.094 -0.030 0.000 1.026 142 V CA -0.395 61.913 62.300 0.013 0.000 0.868 142 V CB 1.384 33.206 31.823 -0.001 0.000 0.982 142 V HN 0.705 nan 8.190 nan 0.000 0.443 143 F N 6.508 126.273 119.950 -0.307 0.000 2.411 143 F HA 0.570 5.096 4.527 -0.001 0.000 0.355 143 F C 0.485 176.134 175.800 -0.252 0.000 1.117 143 F CA -0.582 57.200 58.000 -0.363 0.000 1.139 143 F CB 1.191 39.671 39.000 -0.867 0.000 1.120 143 F HN 0.370 nan 8.300 nan 0.000 0.493 144 I N 6.210 126.761 120.570 -0.032 0.000 2.555 144 I HA 0.205 4.375 4.170 -0.001 0.000 0.275 144 I C -2.335 173.746 176.117 -0.059 0.000 1.082 144 I CA -2.147 59.096 61.300 -0.097 0.000 1.167 144 I CB 1.080 38.939 38.000 -0.235 0.000 1.312 144 I HN 0.257 nan 8.210 nan 0.000 0.493 145 P HA 0.062 nan 4.420 nan 0.000 0.270 145 P C -0.921 176.492 177.300 0.188 0.000 1.242 145 P CA 0.042 63.254 63.100 0.187 0.000 0.768 145 P CB 0.726 32.601 31.700 0.292 0.000 0.820 146 N N 4.804 123.576 118.700 0.120 0.000 2.519 146 N HA 0.369 5.109 4.740 -0.001 0.000 0.286 146 N C -2.790 172.731 175.510 0.020 0.000 1.079 146 N CA -2.452 50.682 53.050 0.141 0.000 0.878 146 N CB 1.240 39.791 38.487 0.106 0.000 1.375 146 N HN 0.102 nan 8.380 nan 0.000 0.514 147 P HA 0.082 nan 4.420 nan 0.000 0.269 147 P C -0.499 176.909 177.300 0.180 0.000 1.215 147 P CA -0.124 62.980 63.100 0.007 0.000 0.780 147 P CB 0.501 32.162 31.700 -0.064 0.000 0.898 148 N N 1.925 120.681 118.700 0.094 0.000 2.415 148 N HA 0.043 4.782 4.740 -0.001 0.000 0.248 148 N C -0.250 175.367 175.510 0.178 0.000 1.271 148 N CA 0.128 53.300 53.050 0.203 0.000 0.913 148 N CB 0.191 38.739 38.487 0.102 0.000 1.129 148 N HN 0.326 nan 8.380 nan 0.000 0.444 149 N N 1.209 119.983 118.700 0.122 0.000 2.258 149 N HA 0.353 5.092 4.740 -0.001 0.000 0.299 149 N C -2.463 172.915 175.510 -0.218 0.000 1.047 149 N CA -1.814 51.199 53.050 -0.062 0.000 0.814 149 N CB 2.404 40.890 38.487 -0.002 0.000 1.413 149 N HN 0.397 nan 8.380 nan 0.000 0.478 150 P HA 0.039 nan 4.420 nan 0.000 0.251 150 P C 1.106 178.057 177.300 -0.582 0.000 1.223 150 P CA 0.573 63.260 63.100 -0.690 0.000 0.796 150 P CB 0.201 31.206 31.700 -1.160 0.000 1.068 151 T N -3.100 111.127 114.554 -0.544 0.000 2.759 151 T HA -0.034 4.315 4.350 -0.001 0.000 0.269 151 T C 1.880 176.588 174.700 0.012 0.000 1.042 151 T CA 1.851 63.736 62.100 -0.358 0.000 1.140 151 T CB -1.513 67.314 68.868 -0.067 0.000 0.864 151 T HN 0.227 nan 8.240 nan 0.000 0.455 152 G N 2.133 111.010 108.800 0.129 0.000 2.205 152 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.261 152 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.261 152 G C 0.240 175.070 174.900 -0.115 0.000 0.980 152 G CA 0.470 45.540 45.100 -0.050 0.000 0.632 152 G HN 1.230 nan 8.290 nan 0.000 0.533 153 H N 0.004 118.984 119.070 -0.150 0.000 2.703 153 H HA 0.633 5.188 4.556 -0.001 0.000 0.377 153 H C -0.029 175.165 175.328 -0.225 0.000 1.392 153 H CA 0.368 56.308 56.048 -0.180 0.000 1.458 153 H CB 0.675 30.318 29.762 -0.197 0.000 1.529 153 H HN 0.273 nan 8.280 nan 0.000 0.619 154 V N 1.112 120.824 119.914 -0.337 0.000 2.715 154 V HA 0.230 4.350 4.120 -0.001 0.000 0.310 154 V C -0.400 175.495 176.094 -0.332 0.000 1.054 154 V CA -0.674 61.425 62.300 -0.334 0.000 0.928 154 V CB 1.373 33.107 31.823 -0.148 0.000 1.007 154 V HN 0.541 nan 8.190 nan 0.000 0.437 155 F N 1.180 121.121 119.950 -0.016 0.000 2.399 155 F HA 0.553 5.079 4.527 -0.001 0.000 0.334 155 F C 0.538 176.442 175.800 0.172 0.000 1.097 155 F CA -0.616 57.443 58.000 0.097 0.000 1.076 155 F CB 1.002 40.067 39.000 0.109 0.000 1.162 155 F HN 0.362 nan 8.300 nan 0.000 0.495 156 E N 1.169 121.528 120.200 0.265 0.000 2.343 156 E HA 0.218 4.568 4.350 -0.001 0.000 0.269 156 E C 0.995 177.637 176.600 0.070 0.000 1.047 156 E CA -0.299 56.199 56.400 0.163 0.000 0.874 156 E CB 0.738 30.500 29.700 0.104 0.000 1.033 156 E HN 0.516 nan 8.360 nan 0.000 0.409 157 R N 2.156 122.632 120.500 -0.040 0.000 2.259 157 R HA -0.311 4.028 4.340 -0.001 0.000 0.247 157 R C 0.498 176.780 176.300 -0.030 0.000 1.114 157 R CA 2.187 58.198 56.100 -0.149 0.000 0.926 157 R CB -0.955 29.314 30.300 -0.052 0.000 0.937 157 R HN 0.570 nan 8.270 nan 0.000 0.434 158 E N 0.956 121.161 120.200 0.008 0.000 2.194 158 E HA 0.151 4.501 4.350 -0.001 0.000 0.284 158 E C -0.158 176.454 176.600 0.020 0.000 1.035 158 E CA -0.222 56.180 56.400 0.005 0.000 0.836 158 E CB 1.200 30.904 29.700 0.006 0.000 1.070 158 E HN 0.458 nan 8.360 nan 0.000 0.401 159 E N 2.483 122.681 120.200 -0.003 0.000 1.127 159 E HA -0.096 4.254 4.350 -0.001 0.000 0.204 159 E C 1.051 177.633 176.600 -0.031 0.000 0.932 159 E CA 0.567 56.974 56.400 0.012 0.000 0.892 159 E CB -0.796 28.972 29.700 0.113 0.000 4.907 159 E HN 0.651 nan 8.360 nan 0.000 0.570 160 I N 1.349 121.899 120.570 -0.032 0.000 2.731 160 I HA -0.028 4.142 4.170 -0.001 0.000 0.260 160 I C 2.065 178.039 176.117 -0.237 0.000 1.138 160 I CA 0.734 61.987 61.300 -0.079 0.000 1.461 160 I CB -0.075 37.955 38.000 0.049 0.000 1.128 160 I HN 0.091 nan 8.210 nan 0.000 0.438 161 E N 0.829 120.872 120.200 -0.261 0.000 2.204 161 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 161 E C 2.157 178.592 176.600 -0.275 0.000 0.989 161 E CA 0.596 56.752 56.400 -0.407 0.000 0.824 161 E CB 0.047 29.587 29.700 -0.266 0.000 0.756 161 E HN 0.289 nan 8.360 nan 0.000 0.477 162 R N 0.735 121.133 120.500 -0.169 0.000 2.083 162 R HA -0.167 4.172 4.340 -0.001 0.000 0.237 162 R C 2.150 178.369 176.300 -0.136 0.000 1.137 162 R CA 1.468 57.495 56.100 -0.121 0.000 0.951 162 R CB -0.016 30.233 30.300 -0.084 0.000 0.851 162 R HN 0.108 nan 8.270 nan 0.000 0.434 163 I N 0.755 121.233 120.570 -0.154 0.000 2.286 163 I HA -0.199 3.971 4.170 -0.001 0.000 0.245 163 I C 2.330 178.321 176.117 -0.210 0.000 1.104 163 I CA 1.080 62.297 61.300 -0.138 0.000 1.397 163 I CB -1.320 36.619 38.000 -0.102 0.000 1.072 163 I HN 0.235 nan 8.210 nan 0.000 0.417 164 L N 0.887 121.897 121.223 -0.354 0.000 2.013 164 L HA -0.233 4.106 4.340 -0.001 0.000 0.212 164 L C 2.469 179.139 176.870 -0.334 0.000 1.073 164 L CA 1.649 56.178 54.840 -0.518 0.000 0.753 164 L CB -0.713 40.692 42.059 -1.090 0.000 0.890 164 L HN 0.212 nan 8.230 nan 0.000 0.432 165 K N -0.664 119.584 120.400 -0.254 0.000 2.442 165 K HA -0.125 4.194 4.320 -0.001 0.000 0.198 165 K C 1.973 178.534 176.600 -0.065 0.000 1.042 165 K CA 1.500 57.725 56.287 -0.103 0.000 0.958 165 K CB -0.226 32.228 32.500 -0.077 0.000 0.766 165 K HN 0.473 nan 8.250 nan 0.000 0.474 166 T N -2.791 111.715 114.554 -0.080 0.000 3.088 166 T HA 0.093 4.442 4.350 -0.001 0.000 0.259 166 T C 1.459 176.144 174.700 -0.025 0.000 1.122 166 T CA 0.935 63.009 62.100 -0.044 0.000 1.095 166 T CB 0.218 69.062 68.868 -0.040 0.000 0.930 166 T HN 0.361 nan 8.240 nan 0.000 0.508 167 G N 0.942 109.721 108.800 -0.035 0.000 2.234 167 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.235 167 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.235 167 G C 0.407 175.310 174.900 0.005 0.000 0.997 167 G CA -0.088 45.011 45.100 -0.002 0.000 0.623 167 G HN 1.213 nan 8.290 nan 0.000 0.514 168 A N 0.098 122.904 122.820 -0.023 0.000 2.445 168 A HA 0.587 4.906 4.320 -0.001 0.000 0.242 168 A C -0.128 177.418 177.584 -0.063 0.000 1.075 168 A CA 0.131 52.157 52.037 -0.018 0.000 0.777 168 A CB 0.263 19.244 19.000 -0.032 0.000 1.013 168 A HN 1.255 nan 8.150 nan 0.000 0.493 169 F N 3.284 123.097 119.950 -0.229 0.000 2.413 169 F HA 0.446 4.973 4.527 -0.001 0.000 0.359 169 F C 0.046 175.597 175.800 -0.415 0.000 1.122 169 F CA -0.246 57.558 58.000 -0.327 0.000 1.160 169 F CB 0.645 39.387 39.000 -0.431 0.000 1.146 169 F HN 0.301 nan 8.300 nan 0.000 0.514 170 V N 5.599 125.224 119.914 -0.482 0.000 2.607 170 V HA 0.612 4.731 4.120 -0.001 0.000 0.289 170 V C 0.147 176.014 176.094 -0.377 0.000 1.053 170 V CA -0.604 61.482 62.300 -0.356 0.000 0.996 170 V CB 1.200 32.832 31.823 -0.319 0.000 0.995 170 V HN 0.883 nan 8.190 nan 0.000 0.476 171 A N 5.664 128.275 122.820 -0.349 0.000 2.431 171 A HA 0.624 4.943 4.320 -0.001 0.000 0.318 171 A C -0.593 176.830 177.584 -0.268 0.000 1.330 171 A CA -0.451 51.365 52.037 -0.367 0.000 0.804 171 A CB 0.193 18.763 19.000 -0.716 0.000 1.135 171 A HN 0.818 nan 8.150 nan 0.000 0.483 172 L N 2.574 123.696 121.223 -0.167 0.000 2.385 172 L HA 0.121 4.460 4.340 -0.001 0.000 0.281 172 L C 0.027 176.851 176.870 -0.076 0.000 1.106 172 L CA -0.290 54.494 54.840 -0.093 0.000 0.856 172 L CB 0.649 42.684 42.059 -0.041 0.000 1.186 172 L HN 0.649 nan 8.230 nan 0.000 0.453 173 D N 5.064 125.449 120.400 -0.024 0.000 2.558 173 D HA 0.009 4.648 4.640 -0.001 0.000 0.221 173 D C 0.239 176.513 176.300 -0.043 0.000 1.143 173 D CA -0.064 53.934 54.000 -0.003 0.000 1.010 173 D CB 0.389 41.271 40.800 0.138 0.000 1.068 173 D HN 0.510 nan 8.370 nan 0.000 0.511 174 E N 1.611 121.762 120.200 -0.081 0.000 2.545 174 E HA 0.122 4.471 4.350 -0.001 0.000 0.271 174 E C 1.219 177.777 176.600 -0.069 0.000 1.508 174 E CA -0.339 56.031 56.400 -0.049 0.000 1.774 174 E CB 0.481 30.151 29.700 -0.052 0.000 1.460 174 E HN 0.408 nan 8.360 nan 0.000 0.449 175 A N 0.250 122.952 122.820 -0.197 0.000 2.015 175 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 175 A C 0.900 178.292 177.584 -0.320 0.000 1.163 175 A CA 0.971 52.794 52.037 -0.358 0.000 0.646 175 A CB -0.201 18.418 19.000 -0.635 0.000 0.806 175 A HN 0.339 nan 8.150 nan 0.000 0.448 176 Y N -1.643 118.786 120.300 0.215 0.000 2.756 176 Y HA 0.219 4.768 4.550 -0.001 0.000 0.300 176 Y C 1.196 177.296 175.900 0.334 0.000 1.113 176 Y CA -1.241 57.087 58.100 0.380 0.000 1.291 176 Y CB -1.109 37.536 38.460 0.308 0.000 1.175 176 Y HN 0.500 nan 8.280 nan 0.000 0.534 177 Y N 1.304 121.712 120.300 0.180 0.000 2.049 177 Y HA -0.298 4.252 4.550 -0.001 0.000 0.277 177 Y C 1.829 177.780 175.900 0.085 0.000 1.143 177 Y CA 2.192 60.354 58.100 0.104 0.000 1.115 177 Y CB 0.029 38.507 38.460 0.030 0.000 0.975 177 Y HN 0.119 nan 8.280 nan 0.000 0.487 178 E N 0.400 120.509 120.200 -0.151 0.000 2.169 178 E HA -0.245 4.104 4.350 -0.001 0.000 0.202 178 E C 1.595 177.865 176.600 -0.549 0.000 1.016 178 E CA 2.219 58.333 56.400 -0.477 0.000 0.817 178 E CB -0.739 28.665 29.700 -0.492 0.000 0.736 178 E HN 0.653 nan 8.360 nan 0.000 0.462 179 F N -0.984 118.958 119.950 -0.014 0.000 2.811 179 F HA 0.082 4.608 4.527 -0.001 0.000 0.301 179 F C 1.092 176.870 175.800 -0.036 0.000 1.151 179 F CA 0.564 58.551 58.000 -0.023 0.000 1.412 179 F CB 0.043 39.057 39.000 0.024 0.000 1.113 179 F HN 0.008 nan 8.300 nan 0.000 0.579 180 H N -0.560 118.446 119.070 -0.107 0.000 3.018 180 H HA 0.269 4.825 4.556 -0.001 0.000 0.334 180 H C 1.119 176.282 175.328 -0.276 0.000 0.983 180 H CA -0.088 55.880 56.048 -0.133 0.000 1.363 180 H CB 1.406 31.135 29.762 -0.055 0.000 1.668 180 H HN 0.205 nan 8.280 nan 0.000 0.513 181 G N 4.832 113.298 108.800 -0.557 0.000 2.853 181 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.234 181 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.234 181 G C 0.511 175.246 174.900 -0.275 0.000 1.198 181 G CA 1.533 46.386 45.100 -0.413 0.000 0.767 181 G HN 0.791 nan 8.290 nan 0.000 0.657 182 E N -0.655 119.479 120.200 -0.110 0.000 2.239 182 E HA 0.587 4.936 4.350 -0.001 0.000 0.261 182 E C -0.733 175.984 176.600 0.196 0.000 1.016 182 E CA -0.356 56.104 56.400 0.100 0.000 0.882 182 E CB 1.750 31.525 29.700 0.124 0.000 1.190 182 E HN 0.436 nan 8.360 nan 0.000 0.415 183 S N 0.379 116.187 115.700 0.179 0.000 2.540 183 S HA 0.279 4.749 4.470 -0.001 0.000 0.275 183 S C -0.856 173.722 174.600 -0.036 0.000 1.123 183 S CA -0.899 57.301 58.200 0.000 0.000 0.907 183 S CB 0.525 63.775 63.200 0.084 0.000 1.081 183 S HN 0.510 nan 8.310 nan 0.000 0.476 184 Y N 2.282 122.555 120.300 -0.046 0.000 2.706 184 Y HA 0.246 4.795 4.550 -0.001 0.000 0.362 184 Y C 1.502 177.318 175.900 -0.141 0.000 1.107 184 Y CA -1.292 56.666 58.100 -0.236 0.000 1.477 184 Y CB -1.323 36.944 38.460 -0.323 0.000 1.326 184 Y HN 0.581 nan 8.280 nan 0.000 0.499 185 V N 0.313 120.263 119.914 0.060 0.000 3.241 185 V HA -0.191 3.928 4.120 -0.001 0.000 0.269 185 V C 1.538 177.756 176.094 0.207 0.000 1.151 185 V CA 1.627 63.982 62.300 0.091 0.000 1.158 185 V CB -0.418 31.413 31.823 0.013 0.000 0.764 185 V HN 0.528 nan 8.190 nan 0.000 0.508 186 D N -1.357 119.140 120.400 0.161 0.000 2.340 186 D HA -0.079 4.561 4.640 -0.001 0.000 0.220 186 D C 1.509 177.950 176.300 0.235 0.000 1.039 186 D CA 0.158 54.291 54.000 0.222 0.000 0.866 186 D CB -0.138 40.712 40.800 0.084 0.000 0.913 186 D HN 0.390 nan 8.370 nan 0.000 0.523 187 F N 1.061 121.124 119.950 0.189 0.000 2.802 187 F HA 0.197 4.723 4.527 -0.001 0.000 0.300 187 F C 1.943 177.857 175.800 0.190 0.000 1.168 187 F CA -0.171 57.952 58.000 0.204 0.000 1.433 187 F CB -0.334 38.802 39.000 0.226 0.000 1.115 187 F HN -0.036 nan 8.300 nan 0.000 0.582 188 L N -0.921 120.528 121.223 0.378 0.000 2.554 188 L HA -0.068 4.271 4.340 -0.001 0.000 0.226 188 L C 1.943 178.944 176.870 0.219 0.000 1.137 188 L CA 0.601 55.633 54.840 0.320 0.000 0.863 188 L CB -0.370 41.928 42.059 0.398 0.000 0.985 188 L HN 0.001 nan 8.230 nan 0.000 0.451 189 K N 0.778 121.187 120.400 0.014 0.000 2.305 189 K HA -0.036 4.283 4.320 -0.001 0.000 0.199 189 K C 1.498 177.999 176.600 -0.164 0.000 1.047 189 K CA 0.737 56.872 56.287 -0.253 0.000 0.976 189 K CB 0.266 32.477 32.500 -0.481 0.000 0.765 189 K HN 0.384 nan 8.250 nan 0.000 0.474 190 K N -1.222 119.084 120.400 -0.156 0.000 2.450 190 K HA 0.145 4.464 4.320 -0.001 0.000 0.206 190 K C -0.314 175.891 176.600 -0.659 0.000 1.148 190 K CA -0.108 55.932 56.287 -0.411 0.000 1.014 190 K CB 0.553 32.729 32.500 -0.539 0.000 0.966 190 K HN -0.079 nan 8.250 nan 0.000 0.566 191 Y N 1.674 121.947 120.300 -0.046 0.000 2.477 191 Y HA 0.169 4.719 4.550 -0.001 0.000 0.347 191 Y C 0.659 176.521 175.900 -0.064 0.000 0.981 191 Y CA -1.055 56.987 58.100 -0.096 0.000 1.033 191 Y CB 2.182 40.527 38.460 -0.192 0.000 1.245 191 Y HN 0.061 nan 8.280 nan 0.000 0.455 192 E N -0.431 119.826 120.200 0.095 0.000 2.447 192 E HA -0.005 4.344 4.350 -0.001 0.000 0.204 192 E C 0.051 176.648 176.600 -0.005 0.000 0.977 192 E CA 0.152 56.598 56.400 0.078 0.000 0.950 192 E CB 0.176 29.942 29.700 0.110 0.000 0.975 192 E HN 0.571 nan 8.360 nan 0.000 0.496 193 N N 1.791 120.399 118.700 -0.154 0.000 2.575 193 N HA 0.145 4.885 4.740 -0.001 0.000 0.275 193 N C -0.552 174.180 175.510 -1.297 0.000 1.202 193 N CA -0.157 52.561 53.050 -0.554 0.000 0.945 193 N CB 0.509 38.874 38.487 -0.204 0.000 1.247 193 N HN 0.163 nan 8.380 nan 0.000 0.510 194 L N -0.361 120.214 121.223 -1.080 0.000 2.327 194 L HA 0.906 5.245 4.340 -0.001 0.000 0.258 194 L C -1.555 174.959 176.870 -0.594 0.000 1.024 194 L CA -0.789 53.557 54.840 -0.823 0.000 0.825 194 L CB 2.202 44.087 42.059 -0.292 0.000 1.386 194 L HN 0.243 nan 8.230 nan 0.000 0.417 195 A N 2.362 124.976 122.820 -0.342 0.000 2.532 195 A HA 0.669 4.988 4.320 -0.001 0.000 0.296 195 A C -1.972 175.551 177.584 -0.102 0.000 1.058 195 A CA -0.468 51.486 52.037 -0.139 0.000 0.729 195 A CB 1.439 20.374 19.000 -0.108 0.000 1.285 195 A HN 0.494 nan 8.150 nan 0.000 0.396 196 V N 3.936 123.816 119.914 -0.058 0.000 2.334 196 V HA 0.386 4.506 4.120 -0.001 0.000 0.281 196 V C -0.088 175.931 176.094 -0.126 0.000 1.016 196 V CA -0.127 62.126 62.300 -0.079 0.000 0.832 196 V CB 0.797 32.585 31.823 -0.057 0.000 0.999 196 V HN 0.699 nan 8.190 nan 0.000 0.439 197 I N 5.459 125.937 120.570 -0.152 0.000 2.440 197 I HA 0.620 4.790 4.170 -0.001 0.000 0.294 197 I C 0.468 176.391 176.117 -0.323 0.000 0.995 197 I CA -0.387 60.790 61.300 -0.205 0.000 1.306 197 I CB 1.156 39.089 38.000 -0.111 0.000 1.407 197 I HN 0.538 nan 8.210 nan 0.000 0.501 198 R N 2.126 122.297 120.500 -0.549 0.000 2.810 198 R HA 0.741 5.080 4.340 -0.001 0.000 0.266 198 R C -1.017 174.958 176.300 -0.541 0.000 1.061 198 R CA -0.824 54.888 56.100 -0.646 0.000 0.943 198 R CB 2.346 32.036 30.300 -1.017 0.000 1.237 198 R HN 0.665 nan 8.270 nan 0.000 0.459 199 T N -1.180 113.166 114.554 -0.347 0.000 2.739 199 T HA 0.436 4.785 4.350 -0.001 0.000 0.303 199 T C -1.195 173.482 174.700 -0.039 0.000 1.389 199 T CA -0.467 61.586 62.100 -0.079 0.000 1.001 199 T CB 0.934 69.801 68.868 -0.002 0.000 1.436 199 T HN 0.357 nan 8.240 nan 0.000 0.500 200 F N 0.908 120.907 119.950 0.081 0.000 2.678 200 F HA 0.315 4.841 4.527 -0.001 0.000 0.305 200 F C 2.543 178.477 175.800 0.223 0.000 1.090 200 F CA -0.216 57.863 58.000 0.133 0.000 1.272 200 F CB 0.194 39.130 39.000 -0.107 0.000 1.060 200 F HN 0.466 nan 8.300 nan 0.000 0.576 201 S N 0.349 116.232 115.700 0.304 0.000 2.374 201 S HA -0.179 4.290 4.470 -0.001 0.000 0.227 201 S C 2.087 176.852 174.600 0.275 0.000 1.037 201 S CA 1.422 59.761 58.200 0.231 0.000 1.024 201 S CB -0.044 63.243 63.200 0.144 0.000 0.861 201 S HN 0.214 nan 8.310 nan 0.000 0.456 202 K N 1.618 122.204 120.400 0.310 0.000 2.054 202 K HA 0.312 4.631 4.320 -0.001 0.000 0.207 202 K C 2.334 179.221 176.600 0.479 0.000 1.031 202 K CA 1.105 57.636 56.287 0.407 0.000 0.952 202 K CB -1.281 31.536 32.500 0.528 0.000 0.775 202 K HN 0.292 nan 8.250 nan 0.000 0.447 203 A N 0.378 123.434 122.820 0.395 0.000 2.125 203 A HA -0.036 4.283 4.320 -0.001 0.000 0.219 203 A C 1.367 178.889 177.584 -0.104 0.000 1.156 203 A CA 1.125 53.185 52.037 0.039 0.000 0.671 203 A CB -0.564 18.222 19.000 -0.358 0.000 0.794 203 A HN 0.260 nan 8.150 nan 0.000 0.459 204 F N -1.060 119.083 119.950 0.321 0.000 2.682 204 F HA 0.203 4.730 4.527 -0.001 0.000 0.308 204 F C 1.077 177.215 175.800 0.563 0.000 1.093 204 F CA 0.461 58.673 58.000 0.353 0.000 1.244 204 F CB 0.191 39.242 39.000 0.085 0.000 1.052 204 F HN 0.053 nan 8.300 nan 0.000 0.573 205 S N 0.965 116.998 115.700 0.555 0.000 3.581 205 S HA -0.171 4.298 4.470 -0.001 0.000 0.354 205 S C 0.482 175.261 174.600 0.298 0.000 1.059 205 S CA 0.218 58.681 58.200 0.439 0.000 1.060 205 S CB -1.474 62.033 63.200 0.513 0.000 0.908 205 S HN 0.192 nan 8.310 nan 0.000 0.475 206 L N -0.675 120.675 121.223 0.211 0.000 2.910 206 L HA 0.487 4.826 4.340 -0.001 0.000 0.252 206 L C 1.974 178.841 176.870 -0.006 0.000 1.195 206 L CA 0.722 55.541 54.840 -0.034 0.000 1.003 206 L CB -0.856 41.136 42.059 -0.112 0.000 1.328 206 L HN 0.473 nan 8.230 nan 0.000 0.540 207 A N 0.292 123.159 122.820 0.079 0.000 2.042 207 A HA -0.207 4.112 4.320 -0.001 0.000 0.222 207 A C 2.313 179.909 177.584 0.020 0.000 1.167 207 A CA 1.938 54.020 52.037 0.074 0.000 0.649 207 A CB -0.213 18.849 19.000 0.103 0.000 0.809 207 A HN 0.391 nan 8.150 nan 0.000 0.457 208 A N -2.056 120.744 122.820 -0.032 0.000 2.123 208 A HA 0.051 4.370 4.320 -0.001 0.000 0.214 208 A C 1.798 179.326 177.584 -0.094 0.000 1.152 208 A CA 0.908 52.910 52.037 -0.058 0.000 0.728 208 A CB -0.057 18.897 19.000 -0.077 0.000 0.814 208 A HN 0.413 nan 8.150 nan 0.000 0.464 209 Q N 0.163 119.876 119.800 -0.146 0.000 2.280 209 Q HA 0.081 4.421 4.340 -0.001 0.000 0.201 209 Q C -0.566 175.391 176.000 -0.072 0.000 0.890 209 Q CA -0.136 55.575 55.803 -0.153 0.000 0.947 209 Q CB 0.169 28.725 28.738 -0.304 0.000 1.081 209 Q HN 0.515 nan 8.270 nan 0.000 0.502 210 R N -0.040 120.445 120.500 -0.024 0.000 2.375 210 R HA -0.138 4.201 4.340 -0.001 0.000 0.294 210 R C -0.857 175.462 176.300 0.032 0.000 1.050 210 R CA 0.304 56.417 56.100 0.023 0.000 0.957 210 R CB -2.557 27.759 30.300 0.027 0.000 2.594 210 R HN -0.071 nan 8.270 nan 0.000 0.518 211 V N 1.329 121.286 119.914 0.071 0.000 2.498 211 V HA 0.655 4.774 4.120 -0.001 0.000 0.283 211 V C 0.740 177.008 176.094 0.291 0.000 1.015 211 V CA -0.302 62.057 62.300 0.098 0.000 0.867 211 V CB 2.236 33.994 31.823 -0.108 0.000 1.025 211 V HN 0.796 nan 8.190 nan 0.000 0.441 212 G N 3.238 112.186 108.800 0.246 0.000 2.533 212 G HA2 0.837 4.797 3.960 -0.001 0.000 0.304 212 G HA3 0.837 4.797 3.960 -0.001 0.000 0.304 212 G C -1.563 173.507 174.900 0.283 0.000 1.263 212 G CA -0.808 44.433 45.100 0.235 0.000 0.964 212 G HN 0.848 nan 8.290 nan 0.000 0.479 213 Y N -1.186 119.159 120.300 0.076 0.000 2.492 213 Y HA 0.755 5.304 4.550 -0.001 0.000 0.346 213 Y C -0.973 174.924 175.900 -0.005 0.000 0.997 213 Y CA -1.582 56.547 58.100 0.048 0.000 1.025 213 Y CB 1.717 40.212 38.460 0.058 0.000 1.263 213 Y HN 0.570 nan 8.280 nan 0.000 0.454 214 V N 3.625 123.569 119.914 0.049 0.000 2.881 214 V HA 0.850 4.969 4.120 -0.001 0.000 0.316 214 V C -1.308 174.836 176.094 0.084 0.000 1.070 214 V CA -0.850 61.432 62.300 -0.030 0.000 0.976 214 V CB 1.921 33.675 31.823 -0.116 0.000 1.038 214 V HN 0.794 nan 8.190 nan 0.000 0.446 215 V N 5.300 125.254 119.914 0.066 0.000 2.524 215 V HA 0.967 5.086 4.120 -0.001 0.000 0.297 215 V C 0.093 176.247 176.094 0.100 0.000 1.035 215 V CA 0.392 62.750 62.300 0.097 0.000 0.867 215 V CB 0.585 32.454 31.823 0.077 0.000 1.004 215 V HN 1.360 nan 8.190 nan 0.000 0.426 216 A N 3.280 126.195 122.820 0.158 0.000 3.201 216 A HA 0.946 5.265 4.320 -0.001 0.000 0.303 216 A C -0.026 177.687 177.584 0.215 0.000 1.173 216 A CA 0.052 52.199 52.037 0.183 0.000 0.621 216 A CB 0.963 20.114 19.000 0.251 0.000 1.468 216 A HN 1.183 nan 8.150 nan 0.000 0.632 217 S N -0.423 115.432 115.700 0.258 0.000 2.600 217 S HA 0.281 4.751 4.470 -0.001 0.000 0.265 217 S C 0.496 175.242 174.600 0.244 0.000 1.325 217 S CA 0.507 58.848 58.200 0.236 0.000 1.002 217 S CB 0.747 64.091 63.200 0.239 0.000 0.921 217 S HN 0.621 nan 8.310 nan 0.000 0.554 218 E N 0.975 121.280 120.200 0.176 0.000 2.153 218 E HA -0.143 4.206 4.350 -0.001 0.000 0.194 218 E C 1.819 178.503 176.600 0.141 0.000 0.988 218 E CA 1.087 57.570 56.400 0.139 0.000 0.811 218 E CB -0.136 29.624 29.700 0.100 0.000 0.746 218 E HN 0.657 nan 8.360 nan 0.000 0.466 219 K N -0.061 120.439 120.400 0.167 0.000 2.148 219 K HA -0.135 4.184 4.320 -0.001 0.000 0.204 219 K C 1.855 178.567 176.600 0.186 0.000 1.050 219 K CA 0.957 57.336 56.287 0.154 0.000 0.942 219 K CB -0.108 32.492 32.500 0.167 0.000 0.724 219 K HN 0.080 nan 8.250 nan 0.000 0.446 220 F N 1.494 121.516 119.950 0.120 0.000 2.270 220 F HA -0.048 4.478 4.527 -0.001 0.000 0.295 220 F C 1.774 177.647 175.800 0.121 0.000 1.087 220 F CA 0.612 58.679 58.000 0.113 0.000 1.365 220 F CB 0.100 39.218 39.000 0.197 0.000 1.056 220 F HN -0.172 nan 8.300 nan 0.000 0.506 221 I N 1.456 122.098 120.570 0.121 0.000 2.127 221 I HA -0.294 3.875 4.170 -0.001 0.000 0.241 221 I C 2.249 178.370 176.117 0.007 0.000 1.075 221 I CA 2.016 63.361 61.300 0.075 0.000 1.334 221 I CB -1.609 36.472 38.000 0.135 0.000 1.040 221 I HN 0.270 nan 8.210 nan 0.000 0.405 222 D N 1.433 121.824 120.400 -0.015 0.000 2.178 222 D HA -0.110 4.529 4.640 -0.001 0.000 0.202 222 D C 2.019 178.243 176.300 -0.127 0.000 0.974 222 D CA 1.338 55.302 54.000 -0.059 0.000 0.841 222 D CB -0.600 40.176 40.800 -0.039 0.000 0.953 222 D HN 0.269 nan 8.370 nan 0.000 0.478 223 A N -0.030 122.698 122.820 -0.155 0.000 1.940 223 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 223 A C 2.229 179.626 177.584 -0.312 0.000 1.176 223 A CA 1.599 53.503 52.037 -0.223 0.000 0.631 223 A CB -1.242 17.617 19.000 -0.235 0.000 0.814 223 A HN 0.392 nan 8.150 nan 0.000 0.446 224 Y N 1.295 121.261 120.300 -0.556 0.000 2.184 224 Y HA -0.138 4.411 4.550 -0.001 0.000 0.290 224 Y C 2.051 177.787 175.900 -0.275 0.000 1.129 224 Y CA 1.825 59.612 58.100 -0.522 0.000 1.144 224 Y CB -0.377 37.709 38.460 -0.623 0.000 0.995 224 Y HN 0.308 nan 8.280 nan 0.000 0.513 225 N N 0.727 119.225 118.700 -0.337 0.000 2.348 225 N HA -0.164 4.575 4.740 -0.001 0.000 0.185 225 N C 1.672 176.977 175.510 -0.341 0.000 1.019 225 N CA 1.385 54.216 53.050 -0.364 0.000 0.880 225 N CB -0.316 38.072 38.487 -0.165 0.000 0.965 225 N HN 0.505 nan 8.380 nan 0.000 0.437 226 R N -0.050 120.281 120.500 -0.282 0.000 2.240 226 R HA 0.093 4.433 4.340 -0.001 0.000 0.203 226 R C 1.632 177.792 176.300 -0.234 0.000 1.011 226 R CA 0.408 56.373 56.100 -0.225 0.000 1.007 226 R CB 0.310 30.507 30.300 -0.172 0.000 0.911 226 R HN 0.091 nan 8.270 nan 0.000 0.468 227 V N 1.214 120.953 119.914 -0.293 0.000 2.795 227 V HA -0.009 4.110 4.120 -0.001 0.000 0.243 227 V C 1.202 177.141 176.094 -0.259 0.000 1.069 227 V CA 0.359 62.516 62.300 -0.237 0.000 1.089 227 V CB -0.424 31.279 31.823 -0.199 0.000 0.756 227 V HN 0.294 nan 8.190 nan 0.000 0.471 228 R N 0.752 120.991 120.500 -0.435 0.000 2.774 228 R HA 0.193 4.532 4.340 -0.001 0.000 0.269 228 R C -0.273 175.866 176.300 -0.268 0.000 1.068 228 R CA -0.676 55.193 56.100 -0.386 0.000 1.180 228 R CB 0.140 30.044 30.300 -0.660 0.000 1.077 228 R HN 0.065 nan 8.270 nan 0.000 0.513 229 L N 1.982 123.094 121.223 -0.185 0.000 2.485 229 L HA 0.075 4.414 4.340 -0.001 0.000 0.275 229 L C -1.379 175.361 176.870 -0.216 0.000 1.207 229 L CA -1.938 52.815 54.840 -0.146 0.000 0.855 229 L CB 0.413 42.431 42.059 -0.068 0.000 1.114 229 L HN 0.635 nan 8.230 nan 0.000 0.485 230 P HA -0.128 nan 4.420 nan 0.000 0.215 230 P C -0.355 176.482 177.300 -0.771 0.000 1.153 230 P CA 1.538 64.271 63.100 -0.611 0.000 0.853 230 P CB 0.170 31.416 31.700 -0.757 0.000 0.788 231 F N -0.656 119.297 119.950 0.005 0.000 2.564 231 F HA 0.296 4.822 4.527 -0.001 0.000 0.368 231 F C 1.084 176.915 175.800 0.053 0.000 1.127 231 F CA -0.655 57.382 58.000 0.062 0.000 1.170 231 F CB -0.099 38.996 39.000 0.158 0.000 1.397 231 F HN -0.061 nan 8.300 nan 0.000 0.493 232 N N 0.184 118.963 118.700 0.131 0.000 2.322 232 N HA 0.097 4.836 4.740 -0.001 0.000 0.181 232 N C -0.214 175.359 175.510 0.104 0.000 1.088 232 N CA 0.013 53.117 53.050 0.089 0.000 0.885 232 N CB 0.778 39.281 38.487 0.027 0.000 1.013 232 N HN 0.246 nan 8.380 nan 0.000 0.472 233 V N 0.701 120.696 119.914 0.136 0.000 2.326 233 V HA 0.461 4.580 4.120 -0.001 0.000 0.281 233 V C 0.446 176.642 176.094 0.171 0.000 1.015 233 V CA -1.297 61.080 62.300 0.128 0.000 0.823 233 V CB 0.621 32.512 31.823 0.114 0.000 1.009 233 V HN 0.272 nan 8.190 nan 0.000 0.436 234 S N 3.713 119.493 115.700 0.134 0.000 2.549 234 S HA -0.021 4.449 4.470 -0.001 0.000 0.278 234 S C 0.767 175.473 174.600 0.176 0.000 1.344 234 S CA 0.668 58.954 58.200 0.143 0.000 1.025 234 S CB 0.111 63.360 63.200 0.081 0.000 0.851 234 S HN 1.080 nan 8.310 nan 0.000 0.530 235 Y N 2.313 122.607 120.300 -0.009 0.000 2.145 235 Y HA -0.072 4.477 4.550 -0.001 0.000 0.286 235 Y C 2.110 177.906 175.900 -0.174 0.000 1.145 235 Y CA 1.752 59.730 58.100 -0.202 0.000 1.148 235 Y CB -0.961 37.257 38.460 -0.403 0.000 0.981 235 Y HN 0.468 nan 8.280 nan 0.000 0.507 236 V N -0.609 119.166 119.914 -0.232 0.000 2.358 236 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 236 V C 2.470 178.513 176.094 -0.084 0.000 1.047 236 V CA 2.016 64.150 62.300 -0.276 0.000 1.035 236 V CB -0.956 30.823 31.823 -0.073 0.000 0.658 236 V HN 0.383 nan 8.190 nan 0.000 0.452 237 S N -0.565 115.142 115.700 0.013 0.000 2.368 237 S HA -0.255 4.214 4.470 -0.001 0.000 0.225 237 S C 1.981 176.552 174.600 -0.048 0.000 1.030 237 S CA 1.446 59.670 58.200 0.041 0.000 0.999 237 S CB -0.324 62.878 63.200 0.003 0.000 0.844 237 S HN 0.647 nan 8.310 nan 0.000 0.459 238 Q N -0.243 119.520 119.800 -0.061 0.000 2.226 238 Q HA -0.067 4.273 4.340 -0.001 0.000 0.204 238 Q C 2.057 177.957 176.000 -0.166 0.000 0.975 238 Q CA 1.016 56.774 55.803 -0.074 0.000 0.866 238 Q CB -0.230 28.566 28.738 0.096 0.000 0.915 238 Q HN 0.416 nan 8.270 nan 0.000 0.440 239 M N -0.444 118.995 119.600 -0.270 0.000 2.123 239 M HA -0.075 4.404 4.480 -0.001 0.000 0.263 239 M C 1.357 177.447 176.300 -0.350 0.000 1.069 239 M CA 1.429 56.513 55.300 -0.360 0.000 1.133 239 M CB -0.204 32.064 32.600 -0.554 0.000 1.356 239 M HN 0.058 nan 8.290 nan 0.000 0.415 240 F N 0.071 119.842 119.950 -0.298 0.000 2.120 240 F HA -0.197 4.329 4.527 -0.002 0.000 0.300 240 F C 2.393 177.949 175.800 -0.406 0.000 1.095 240 F CA 1.664 59.455 58.000 -0.348 0.000 1.249 240 F CB -1.227 37.488 39.000 -0.475 0.000 0.995 240 F HN 0.248 nan 8.300 nan 0.000 0.480 241 A N -0.449 122.136 122.820 -0.391 0.000 1.930 241 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 241 A C 2.230 179.552 177.584 -0.436 0.000 1.175 241 A CA 1.626 53.167 52.037 -0.826 0.000 0.627 241 A CB -0.519 17.809 19.000 -1.120 0.000 0.815 241 A HN 0.338 nan 8.150 nan 0.000 0.443 242 K N -0.595 119.653 120.400 -0.255 0.000 2.031 242 K HA -0.013 4.307 4.320 -0.001 0.000 0.205 242 K C 1.889 178.454 176.600 -0.057 0.000 1.049 242 K CA 1.238 57.448 56.287 -0.128 0.000 0.939 242 K CB -0.340 32.103 32.500 -0.096 0.000 0.717 242 K HN 0.250 nan 8.250 nan 0.000 0.438 243 V N 1.536 121.407 119.914 -0.072 0.000 2.332 243 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 243 V C 2.314 178.469 176.094 0.101 0.000 1.055 243 V CA 2.144 64.432 62.300 -0.020 0.000 1.038 243 V CB -0.632 31.154 31.823 -0.062 0.000 0.651 243 V HN 0.383 nan 8.190 nan 0.000 0.450 244 A N -0.694 122.223 122.820 0.162 0.000 1.972 244 A HA -0.110 4.210 4.320 -0.001 0.000 0.219 244 A C 2.158 179.813 177.584 0.118 0.000 1.169 244 A CA 1.467 53.625 52.037 0.201 0.000 0.635 244 A CB -0.437 18.610 19.000 0.078 0.000 0.810 244 A HN 0.507 nan 8.150 nan 0.000 0.446 245 L N -0.643 120.600 121.223 0.034 0.000 2.291 245 L HA -0.078 4.261 4.340 -0.001 0.000 0.214 245 L C 0.959 177.947 176.870 0.198 0.000 1.120 245 L CA 0.919 55.797 54.840 0.062 0.000 0.799 245 L CB -0.398 41.641 42.059 -0.034 0.000 0.925 245 L HN 0.282 nan 8.230 nan 0.000 0.446 246 D N -1.455 119.108 120.400 0.272 0.000 2.339 246 D HA 0.004 4.643 4.640 -0.001 0.000 0.217 246 D C 0.267 176.801 176.300 0.390 0.000 1.050 246 D CA 0.621 54.811 54.000 0.317 0.000 0.856 246 D CB 0.214 41.200 40.800 0.309 0.000 0.922 246 D HN 0.313 nan 8.370 nan 0.000 0.518 247 H N -0.788 118.421 119.070 0.231 0.000 2.790 247 H HA 0.165 4.720 4.556 -0.001 0.000 0.232 247 H C 1.465 177.071 175.328 0.463 0.000 1.313 247 H CA -0.365 55.851 56.048 0.279 0.000 1.011 247 H CB 0.299 30.222 29.762 0.267 0.000 2.105 247 H HN -0.028 nan 8.280 nan 0.000 0.580 248 R N 0.893 121.691 120.500 0.497 0.000 2.148 248 R HA -0.123 4.217 4.340 -0.001 0.000 0.227 248 R C 1.008 177.582 176.300 0.456 0.000 1.103 248 R CA 1.661 58.095 56.100 0.558 0.000 0.983 248 R CB -0.217 30.379 30.300 0.493 0.000 0.874 248 R HN 0.555 nan 8.270 nan 0.000 0.451 249 E N 1.373 121.751 120.200 0.295 0.000 2.160 249 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 249 E C 1.915 178.607 176.600 0.154 0.000 0.991 249 E CA 1.066 57.575 56.400 0.181 0.000 0.810 249 E CB -0.281 29.483 29.700 0.105 0.000 0.742 249 E HN 0.226 nan 8.360 nan 0.000 0.466 250 I N 0.915 121.587 120.570 0.171 0.000 2.127 250 I HA -0.239 3.931 4.170 -0.001 0.000 0.241 250 I C 2.267 178.323 176.117 -0.102 0.000 1.075 250 I CA 1.475 62.755 61.300 -0.035 0.000 1.334 250 I CB -1.289 36.596 38.000 -0.192 0.000 1.040 250 I HN 0.101 nan 8.210 nan 0.000 0.405 251 F N 1.113 121.090 119.950 0.046 0.000 2.325 251 F HA -0.049 4.477 4.527 -0.001 0.000 0.299 251 F C 2.377 178.147 175.800 -0.050 0.000 1.090 251 F CA 0.584 58.568 58.000 -0.028 0.000 1.392 251 F CB -0.809 38.063 39.000 -0.213 0.000 1.053 251 F HN 0.163 nan 8.300 nan 0.000 0.521 252 E N 0.019 120.325 120.200 0.177 0.000 2.511 252 E HA -0.156 4.193 4.350 -0.001 0.000 0.196 252 E C 1.787 178.432 176.600 0.076 0.000 1.066 252 E CA 0.407 56.862 56.400 0.092 0.000 0.871 252 E CB -0.073 29.693 29.700 0.109 0.000 0.863 252 E HN 0.557 nan 8.360 nan 0.000 0.520 253 E N 0.819 121.068 120.200 0.081 0.000 2.201 253 E HA -0.004 4.345 4.350 -0.001 0.000 0.193 253 E C 1.827 178.514 176.600 0.145 0.000 0.957 253 E CA -0.008 56.436 56.400 0.074 0.000 0.858 253 E CB 0.318 30.028 29.700 0.017 0.000 0.816 253 E HN 0.042 nan 8.360 nan 0.000 0.475 254 R N 0.042 120.649 120.500 0.179 0.000 2.148 254 R HA -0.019 4.321 4.340 -0.001 0.000 0.227 254 R C 2.051 178.582 176.300 0.385 0.000 1.103 254 R CA 1.584 57.926 56.100 0.405 0.000 0.983 254 R CB -0.055 30.526 30.300 0.468 0.000 0.874 254 R HN 0.154 nan 8.270 nan 0.000 0.451 255 T N 0.859 115.534 114.554 0.202 0.000 2.770 255 T HA -0.052 4.297 4.350 -0.001 0.000 0.258 255 T C 1.591 176.365 174.700 0.123 0.000 1.039 255 T CA 0.726 62.896 62.100 0.116 0.000 1.143 255 T CB -0.032 68.783 68.868 -0.089 0.000 0.866 255 T HN 0.169 nan 8.240 nan 0.000 0.428 256 K N 0.303 120.765 120.400 0.104 0.000 2.127 256 K HA -0.216 4.103 4.320 -0.001 0.000 0.212 256 K C 1.994 178.672 176.600 0.130 0.000 1.050 256 K CA 1.947 58.288 56.287 0.090 0.000 0.929 256 K CB -0.404 32.153 32.500 0.094 0.000 0.715 256 K HN 0.336 nan 8.250 nan 0.000 0.457 257 F N 1.377 121.377 119.950 0.083 0.000 2.074 257 F HA -0.102 4.424 4.527 -0.001 0.000 0.293 257 F C 1.894 177.738 175.800 0.074 0.000 1.116 257 F CA 1.171 59.225 58.000 0.090 0.000 1.212 257 F CB -0.451 38.641 39.000 0.153 0.000 0.998 257 F HN -0.108 nan 8.300 nan 0.000 0.471 258 I N 0.249 120.616 120.570 -0.339 0.000 2.229 258 I HA -0.365 3.805 4.170 -0.001 0.000 0.250 258 I C 2.185 178.103 176.117 -0.332 0.000 1.096 258 I CA 1.498 62.529 61.300 -0.448 0.000 1.358 258 I CB -0.766 37.247 38.000 0.022 0.000 1.047 258 I HN 0.129 nan 8.210 nan 0.000 0.422 259 V N 0.334 120.162 119.914 -0.144 0.000 2.323 259 V HA -0.207 3.912 4.120 -0.001 0.000 0.244 259 V C 2.321 178.321 176.094 -0.156 0.000 1.041 259 V CA 1.704 63.942 62.300 -0.103 0.000 1.025 259 V CB -0.697 31.108 31.823 -0.031 0.000 0.656 259 V HN 0.403 nan 8.190 nan 0.000 0.451 260 E N 0.046 120.158 120.200 -0.146 0.000 2.118 260 E HA -0.297 4.052 4.350 -0.001 0.000 0.195 260 E C 2.225 178.723 176.600 -0.171 0.000 0.992 260 E CA 1.600 57.940 56.400 -0.101 0.000 0.804 260 E CB -0.081 29.624 29.700 0.008 0.000 0.741 260 E HN 0.567 nan 8.360 nan 0.000 0.458 261 E N 1.132 121.094 120.200 -0.396 0.000 2.046 261 E HA -0.154 4.195 4.350 -0.001 0.000 0.190 261 E C 1.994 178.440 176.600 -0.256 0.000 0.982 261 E CA 0.966 57.131 56.400 -0.391 0.000 0.800 261 E CB -0.049 29.151 29.700 -0.833 0.000 0.756 261 E HN 0.028 nan 8.360 nan 0.000 0.449 262 R N 0.764 121.098 120.500 -0.277 0.000 2.096 262 R HA -0.189 4.150 4.340 -0.001 0.000 0.229 262 R C 1.894 178.103 176.300 -0.152 0.000 1.134 262 R CA 2.084 58.058 56.100 -0.210 0.000 0.917 262 R CB -0.700 29.466 30.300 -0.225 0.000 0.832 262 R HN 0.119 nan 8.270 nan 0.000 0.430 263 E N 0.034 120.155 120.200 -0.131 0.000 2.501 263 E HA -0.140 4.209 4.350 -0.001 0.000 0.203 263 E C 1.941 178.500 176.600 -0.070 0.000 1.072 263 E CA 0.641 56.987 56.400 -0.091 0.000 0.885 263 E CB -0.006 29.650 29.700 -0.074 0.000 0.813 263 E HN 0.248 nan 8.360 nan 0.000 0.556 264 R N -0.199 120.254 120.500 -0.078 0.000 2.074 264 R HA 0.003 4.342 4.340 -0.001 0.000 0.218 264 R C 2.165 178.437 176.300 -0.047 0.000 1.137 264 R CA 1.110 57.180 56.100 -0.050 0.000 0.998 264 R CB -0.054 30.221 30.300 -0.042 0.000 0.895 264 R HN 0.321 nan 8.270 nan 0.000 0.442 265 M N -0.311 119.249 119.600 -0.067 0.000 2.557 265 M HA 0.055 4.535 4.480 -0.001 0.000 0.259 265 M C 1.354 177.614 176.300 -0.066 0.000 1.086 265 M CA 1.300 56.561 55.300 -0.065 0.000 1.096 265 M CB 0.004 32.553 32.600 -0.084 0.000 1.424 265 M HN -0.130 nan 8.290 nan 0.000 0.488 266 K N 1.060 121.420 120.400 -0.065 0.000 2.097 266 K HA -0.012 4.308 4.320 -0.001 0.000 0.205 266 K C 2.019 178.606 176.600 -0.022 0.000 1.050 266 K CA 1.703 57.959 56.287 -0.051 0.000 0.938 266 K CB -0.133 32.335 32.500 -0.055 0.000 0.718 266 K HN 0.423 nan 8.250 nan 0.000 0.442 267 S N 1.020 116.708 115.700 -0.020 0.000 2.428 267 S HA -0.061 4.408 4.470 -0.001 0.000 0.230 267 S C 2.060 176.664 174.600 0.006 0.000 1.014 267 S CA 0.951 59.150 58.200 -0.003 0.000 0.957 267 S CB -0.007 63.190 63.200 -0.005 0.000 0.784 267 S HN 0.371 nan 8.310 nan 0.000 0.499 268 A N 1.505 124.321 122.820 -0.006 0.000 1.929 268 A HA 0.145 4.464 4.320 -0.001 0.000 0.216 268 A C 2.043 179.634 177.584 0.012 0.000 1.176 268 A CA 0.820 52.857 52.037 -0.000 0.000 0.628 268 A CB -0.513 18.475 19.000 -0.019 0.000 0.816 268 A HN 0.441 nan 8.150 nan 0.000 0.444 269 L N -1.290 119.928 121.223 -0.010 0.000 2.131 269 L HA -0.060 4.280 4.340 -0.001 0.000 0.206 269 L C 2.724 179.674 176.870 0.134 0.000 1.087 269 L CA 0.784 55.627 54.840 0.006 0.000 0.767 269 L CB -0.450 41.556 42.059 -0.089 0.000 0.917 269 L HN 0.323 nan 8.230 nan 0.000 0.441 270 R N -0.226 120.323 120.500 0.082 0.000 2.152 270 R HA -0.136 4.203 4.340 -0.001 0.000 0.232 270 R C 2.105 178.455 176.300 0.083 0.000 1.117 270 R CA 0.798 56.949 56.100 0.085 0.000 0.981 270 R CB -0.038 30.291 30.300 0.049 0.000 0.870 270 R HN 0.328 nan 8.270 nan 0.000 0.451 271 E N 0.618 120.865 120.200 0.078 0.000 2.033 271 E HA -0.071 4.278 4.350 -0.001 0.000 0.189 271 E C 1.796 178.454 176.600 0.097 0.000 0.979 271 E CA 0.981 57.422 56.400 0.068 0.000 0.802 271 E CB -0.071 29.660 29.700 0.051 0.000 0.763 271 E HN 0.250 nan 8.360 nan 0.000 0.449 272 M N -0.545 119.151 119.600 0.160 0.000 2.706 272 M HA -0.098 4.381 4.480 -0.001 0.000 0.253 272 M C 0.868 177.267 176.300 0.164 0.000 1.063 272 M CA 1.156 56.595 55.300 0.231 0.000 1.067 272 M CB -0.057 32.789 32.600 0.410 0.000 1.423 272 M HN 0.312 nan 8.290 nan 0.000 0.530 273 G N -0.677 108.194 108.800 0.119 0.000 2.141 273 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.242 273 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.242 273 G C -0.332 174.532 174.900 -0.060 0.000 0.982 273 G CA -0.475 44.623 45.100 -0.004 0.000 0.662 273 G HN 0.435 nan 8.290 nan 0.000 0.527 274 Y N -0.016 120.296 120.300 0.020 0.000 2.307 274 Y HA 0.617 5.166 4.550 -0.001 0.000 0.324 274 Y C 1.131 177.052 175.900 0.035 0.000 1.238 274 Y CA -0.662 57.453 58.100 0.025 0.000 1.280 274 Y CB 0.765 39.233 38.460 0.013 0.000 1.248 274 Y HN 0.161 nan 8.280 nan 0.000 0.508 275 R N 4.479 125.102 120.500 0.204 0.000 2.229 275 R HA 0.582 4.921 4.340 -0.001 0.000 0.328 275 R C -1.082 175.399 176.300 0.301 0.000 1.009 275 R CA -0.352 55.856 56.100 0.179 0.000 0.864 275 R CB 0.198 30.546 30.300 0.081 0.000 1.085 275 R HN 0.818 nan 8.270 nan 0.000 0.453 276 I N -0.161 120.560 120.570 0.252 0.000 2.934 276 I HA 0.532 4.702 4.170 -0.001 0.000 0.306 276 I C -0.051 176.206 176.117 0.233 0.000 1.110 276 I CA -1.100 60.333 61.300 0.222 0.000 1.019 276 I CB 2.270 40.324 38.000 0.090 0.000 1.227 276 I HN 0.494 nan 8.210 nan 0.000 0.434 277 T N -1.396 113.264 114.554 0.177 0.000 2.899 277 T HA 0.107 4.456 4.350 -0.001 0.000 0.295 277 T C 0.270 175.006 174.700 0.061 0.000 1.033 277 T CA -0.396 61.787 62.100 0.137 0.000 1.084 277 T CB 0.949 69.866 68.868 0.082 0.000 0.979 277 T HN 0.690 nan 8.240 nan 0.000 0.532 278 D N 2.039 122.468 120.400 0.047 0.000 3.008 278 D HA 0.052 4.691 4.640 -0.001 0.000 0.242 278 D C 0.442 176.726 176.300 -0.026 0.000 1.222 278 D CA -0.269 53.740 54.000 0.014 0.000 0.883 278 D CB -0.799 40.018 40.800 0.028 0.000 1.110 278 D HN 0.680 nan 8.370 nan 0.000 0.455 279 S N 0.606 116.255 115.700 -0.084 0.000 2.561 279 S HA 0.031 4.500 4.470 -0.001 0.000 0.294 279 S C 0.784 175.235 174.600 -0.248 0.000 1.294 279 S CA -0.240 57.819 58.200 -0.234 0.000 1.055 279 S CB 1.217 64.169 63.200 -0.413 0.000 0.819 279 S HN 0.211 nan 8.310 nan 0.000 0.503 280 R N 1.859 122.197 120.500 -0.269 0.000 2.727 280 R HA 0.359 4.698 4.340 -0.001 0.000 0.410 280 R C 0.623 176.816 176.300 -0.178 0.000 1.101 280 R CA 0.108 56.138 56.100 -0.117 0.000 1.045 280 R CB 0.518 30.898 30.300 0.132 0.000 1.380 280 R HN 0.826 nan 8.270 nan 0.000 0.587 281 G N 0.557 109.009 108.800 -0.580 0.000 3.209 281 G HA2 0.102 4.061 3.960 -0.001 0.000 0.236 281 G HA3 0.102 4.061 3.960 -0.001 0.000 0.236 281 G C 0.077 174.520 174.900 -0.762 0.000 1.329 281 G CA -0.507 44.182 45.100 -0.684 0.000 1.015 281 G HN 0.204 nan 8.290 nan 0.000 0.571 282 N N -0.524 117.632 118.700 -0.907 0.000 2.466 282 N HA 0.267 5.007 4.740 -0.001 0.000 0.251 282 N C -0.614 174.720 175.510 -0.292 0.000 1.164 282 N CA -0.429 52.124 53.050 -0.828 0.000 0.888 282 N CB -0.528 37.139 38.487 -1.367 0.000 1.177 282 N HN 0.435 nan 8.380 nan 0.000 0.498 283 F N -2.529 117.172 119.950 -0.415 0.000 2.773 283 F HA 0.689 5.215 4.527 -0.001 0.000 0.314 283 F C -1.198 174.479 175.800 -0.205 0.000 1.160 283 F CA -1.681 56.147 58.000 -0.286 0.000 0.920 283 F CB 0.566 39.394 39.000 -0.288 0.000 1.323 283 F HN -0.104 nan 8.300 nan 0.000 0.457 284 V N -0.619 119.288 119.914 -0.010 0.000 3.001 284 V HA 0.798 4.918 4.120 -0.001 0.000 0.314 284 V C -1.889 174.305 176.094 0.167 0.000 1.099 284 V CA -0.923 61.352 62.300 -0.042 0.000 0.989 284 V CB 2.125 33.896 31.823 -0.087 0.000 1.040 284 V HN 1.003 nan 8.190 nan 0.000 0.434 285 F N 2.509 122.421 119.950 -0.063 0.000 2.499 285 F HA 0.766 5.292 4.527 -0.001 0.000 0.333 285 F C -0.506 175.218 175.800 -0.127 0.000 1.138 285 F CA -0.869 57.080 58.000 -0.085 0.000 0.945 285 F CB 1.795 40.715 39.000 -0.134 0.000 1.181 285 F HN 0.480 nan 8.300 nan 0.000 0.435 286 V N 7.517 127.078 119.914 -0.587 0.000 2.364 286 V HA 0.211 4.330 4.120 -0.001 0.000 0.272 286 V C 0.365 176.110 176.094 -0.583 0.000 1.036 286 V CA -0.504 61.560 62.300 -0.393 0.000 0.880 286 V CB 0.471 32.141 31.823 -0.256 0.000 0.991 286 V HN 0.587 nan 8.190 nan 0.000 0.460 287 F N 4.299 124.069 119.950 -0.301 0.000 2.380 287 F HA 0.168 4.694 4.527 -0.001 0.000 0.295 287 F C 1.715 177.458 175.800 -0.094 0.000 1.292 287 F CA -0.027 57.858 58.000 -0.192 0.000 1.248 287 F CB 0.175 39.164 39.000 -0.018 0.000 1.338 287 F HN 0.386 nan 8.300 nan 0.000 0.524 288 M N -0.892 118.984 119.600 0.460 0.000 2.694 288 M HA -0.335 4.144 4.480 -0.001 0.000 0.124 288 M C 1.158 177.535 176.300 0.130 0.000 0.719 288 M CA 1.346 56.786 55.300 0.233 0.000 0.421 288 M CB -1.765 30.894 32.600 0.098 0.000 1.589 288 M HN 0.609 nan 8.290 nan 0.000 0.364 289 E N 0.345 120.605 120.200 0.100 0.000 2.110 289 E HA 0.117 4.466 4.350 -0.001 0.000 0.220 289 E C 1.323 177.970 176.600 0.079 0.000 0.893 289 E CA 0.881 57.331 56.400 0.082 0.000 1.027 289 E CB 0.100 29.852 29.700 0.088 0.000 1.017 289 E HN 0.516 nan 8.360 nan 0.000 0.522 290 K N -0.313 120.128 120.400 0.069 0.000 8.071 290 K HA -0.103 4.216 4.320 -0.001 0.000 0.189 290 K C -1.001 175.638 176.600 0.066 0.000 1.602 290 K CA 0.182 56.508 56.287 0.064 0.000 0.928 290 K CB -1.302 31.240 32.500 0.070 0.000 0.360 290 K HN 0.051 nan 8.250 nan 0.000 0.417 291 E N 2.105 122.344 120.200 0.065 0.000 1.896 291 E HA 0.112 4.461 4.350 -0.001 0.000 0.276 291 E C 0.177 176.836 176.600 0.097 0.000 1.171 291 E CA 0.971 57.414 56.400 0.072 0.000 1.118 291 E CB 0.694 30.428 29.700 0.056 0.000 1.077 291 E HN 0.463 nan 8.360 nan 0.000 0.452 292 E N 0.489 120.769 120.200 0.133 0.000 1.691 292 E HA 0.006 4.355 4.350 -0.001 0.000 0.228 292 E C 0.890 177.628 176.600 0.231 0.000 1.065 292 E CA 0.409 56.943 56.400 0.223 0.000 1.388 292 E CB 0.006 29.809 29.700 0.172 0.000 4.221 292 E HN 0.033 nan 8.360 nan 0.000 0.873 293 K N 0.582 121.034 120.400 0.086 0.000 2.168 293 K HA 0.089 4.408 4.320 -0.001 0.000 0.201 293 K C 1.610 178.194 176.600 -0.026 0.000 1.049 293 K CA 1.046 57.314 56.287 -0.031 0.000 0.974 293 K CB 0.201 32.682 32.500 -0.033 0.000 0.792 293 K HN -0.038 nan 8.250 nan 0.000 0.463 294 E N 1.951 122.165 120.200 0.023 0.000 2.331 294 E HA -0.191 4.158 4.350 -0.001 0.000 0.199 294 E C 1.882 178.510 176.600 0.047 0.000 1.008 294 E CA 1.179 57.592 56.400 0.022 0.000 0.843 294 E CB 0.052 29.774 29.700 0.036 0.000 0.761 294 E HN 0.038 nan 8.360 nan 0.000 0.507 295 R N -0.333 120.226 120.500 0.098 0.000 2.057 295 R HA 0.037 4.376 4.340 -0.001 0.000 0.224 295 R C 2.254 178.664 176.300 0.183 0.000 1.136 295 R CA 1.355 57.578 56.100 0.205 0.000 0.968 295 R CB -0.597 29.924 30.300 0.370 0.000 0.863 295 R HN 0.359 nan 8.270 nan 0.000 0.433 296 L N -0.719 120.438 121.223 -0.110 0.000 2.362 296 L HA 0.075 4.414 4.340 -0.001 0.000 0.219 296 L C 1.461 178.193 176.870 -0.231 0.000 1.134 296 L CA 1.445 55.964 54.840 -0.536 0.000 0.807 296 L CB -0.685 40.662 42.059 -1.187 0.000 0.927 296 L HN 0.059 nan 8.230 nan 0.000 0.447 297 L N -0.030 121.117 121.223 -0.127 0.000 2.217 297 L HA -0.035 4.304 4.340 -0.001 0.000 0.211 297 L C 2.723 179.580 176.870 -0.022 0.000 1.107 297 L CA 1.560 56.346 54.840 -0.090 0.000 0.783 297 L CB -0.846 41.172 42.059 -0.068 0.000 0.919 297 L HN 0.581 nan 8.230 nan 0.000 0.442 298 E N -1.500 118.722 120.200 0.038 0.000 2.216 298 E HA -0.222 4.127 4.350 -0.001 0.000 0.192 298 E C 2.076 178.759 176.600 0.138 0.000 0.988 298 E CA 0.596 57.043 56.400 0.077 0.000 0.834 298 E CB 0.016 29.771 29.700 0.093 0.000 0.772 298 E HN 0.702 nan 8.360 nan 0.000 0.479 299 H N 0.321 119.414 119.070 0.039 0.000 2.333 299 H HA -0.039 4.516 4.556 -0.001 0.000 0.302 299 H C 2.213 177.550 175.328 0.016 0.000 1.075 299 H CA 1.130 57.219 56.048 0.068 0.000 1.348 299 H CB 0.101 29.946 29.762 0.138 0.000 1.393 299 H HN 0.143 nan 8.280 nan 0.000 0.509 300 L N 0.431 121.620 121.223 -0.056 0.000 2.141 300 L HA -0.121 4.218 4.340 -0.001 0.000 0.209 300 L C 2.910 179.768 176.870 -0.019 0.000 1.094 300 L CA 0.933 55.692 54.840 -0.136 0.000 0.763 300 L CB -0.402 41.533 42.059 -0.207 0.000 0.908 300 L HN 0.305 nan 8.230 nan 0.000 0.437 301 R N -0.235 120.273 120.500 0.012 0.000 2.092 301 R HA -0.164 4.175 4.340 -0.001 0.000 0.231 301 R C 2.097 178.424 176.300 0.047 0.000 1.119 301 R CA 1.714 57.830 56.100 0.026 0.000 0.970 301 R CB -0.192 30.123 30.300 0.026 0.000 0.864 301 R HN 0.143 nan 8.270 nan 0.000 0.440 302 T N 0.050 114.649 114.554 0.076 0.000 3.215 302 T HA 0.074 4.424 4.350 -0.001 0.000 0.254 302 T C 0.773 175.522 174.700 0.082 0.000 1.149 302 T CA 0.519 62.665 62.100 0.076 0.000 1.042 302 T CB 0.073 68.992 68.868 0.086 0.000 0.966 302 T HN 0.055 nan 8.240 nan 0.000 0.534 303 K N 1.145 121.591 120.400 0.077 0.000 2.469 303 K HA 0.267 4.586 4.320 -0.001 0.000 0.204 303 K C 0.535 177.155 176.600 0.033 0.000 1.047 303 K CA -0.210 56.115 56.287 0.062 0.000 1.072 303 K CB 0.398 32.939 32.500 0.069 0.000 0.863 303 K HN 0.211 nan 8.250 nan 0.000 0.530 304 N N 0.106 118.826 118.700 0.033 0.000 2.857 304 N HA -0.172 4.568 4.740 -0.001 0.000 0.242 304 N C 0.152 175.679 175.510 0.028 0.000 0.983 304 N CA 0.794 53.863 53.050 0.032 0.000 0.934 304 N CB -1.420 37.087 38.487 0.034 0.000 1.115 304 N HN -0.004 nan 8.380 nan 0.000 0.593 305 V N 0.737 120.651 119.914 -0.001 0.000 3.051 305 V HA 0.579 4.699 4.120 -0.001 0.000 0.306 305 V C 0.840 176.912 176.094 -0.037 0.000 1.083 305 V CA 0.319 62.600 62.300 -0.032 0.000 1.104 305 V CB 1.624 33.396 31.823 -0.086 0.000 1.027 305 V HN 0.376 nan 8.190 nan 0.000 0.483 306 A N 3.521 126.295 122.820 -0.076 0.000 2.497 306 A HA 0.702 5.022 4.320 -0.001 0.000 0.280 306 A C -0.741 176.680 177.584 -0.272 0.000 1.065 306 A CA -0.256 51.708 52.037 -0.121 0.000 0.781 306 A CB 1.368 20.375 19.000 0.012 0.000 1.289 306 A HN 1.246 nan 8.150 nan 0.000 0.415 307 V N 0.000 119.776 119.914 -0.231 0.000 3.284 307 V HA 0.903 5.022 4.120 -0.001 0.000 0.309 307 V C 0.060 176.011 176.094 -0.238 0.000 1.190 307 V CA -1.205 60.950 62.300 -0.242 0.000 1.038 307 V CB 1.439 33.151 31.823 -0.186 0.000 1.198 307 V HN 0.917 nan 8.190 nan 0.000 0.465 308 R N 1.213 121.596 120.500 -0.195 0.000 2.198 308 R HA 0.535 4.874 4.340 -0.001 0.000 0.339 308 R C -0.152 176.011 176.300 -0.228 0.000 1.020 308 R CA 0.314 56.275 56.100 -0.233 0.000 0.864 308 R CB 0.668 30.863 30.300 -0.175 0.000 1.105 308 R HN 1.034 nan 8.270 nan 0.000 0.463 309 S N 4.283 119.796 115.700 -0.312 0.000 2.499 309 S HA 0.499 4.968 4.470 -0.001 0.000 0.275 309 S C -0.799 173.575 174.600 -0.377 0.000 1.257 309 S CA -0.152 57.910 58.200 -0.230 0.000 1.050 309 S CB 0.035 63.136 63.200 -0.165 0.000 0.937 309 S HN 0.453 nan 8.310 nan 0.000 0.490 310 F N 2.222 122.215 119.950 0.072 0.000 2.922 310 F HA 0.581 5.108 4.527 -0.001 0.000 0.345 310 F C 0.524 176.395 175.800 0.117 0.000 1.209 310 F CA -1.033 57.032 58.000 0.108 0.000 1.018 310 F CB 1.104 40.225 39.000 0.201 0.000 1.472 310 F HN 0.334 nan 8.300 nan 0.000 0.521 311 R N 0.809 121.570 120.500 0.436 0.000 2.294 311 R HA 0.409 4.748 4.340 -0.001 0.000 0.319 311 R C -0.897 175.592 176.300 0.314 0.000 0.984 311 R CA -0.184 56.082 56.100 0.277 0.000 0.861 311 R CB 0.827 31.255 30.300 0.213 0.000 1.104 311 R HN 0.685 nan 8.270 nan 0.000 0.451 312 E N 0.637 121.007 120.200 0.283 0.000 2.702 312 E HA -0.167 4.182 4.350 -0.001 0.000 0.292 312 E C 0.012 176.808 176.600 0.326 0.000 0.987 312 E CA 0.419 57.038 56.400 0.365 0.000 0.887 312 E CB -1.239 28.737 29.700 0.460 0.000 1.417 312 E HN 1.127 nan 8.360 nan 0.000 0.403 313 G N -1.675 107.205 108.800 0.133 0.000 2.384 313 G HA2 0.177 4.136 3.960 -0.001 0.000 0.668 313 G HA3 0.177 4.136 3.960 -0.001 0.000 0.668 313 G C -0.576 174.169 174.900 -0.258 0.000 1.280 313 G CA -0.439 44.521 45.100 -0.234 0.000 0.992 313 G HN 0.944 nan 8.290 nan 0.000 0.512 314 V N -2.593 117.003 119.914 -0.530 0.000 2.864 314 V HA 0.937 5.057 4.120 -0.001 0.000 0.314 314 V C 0.190 176.159 176.094 -0.208 0.000 1.073 314 V CA -1.070 61.111 62.300 -0.198 0.000 0.956 314 V CB 1.972 33.692 31.823 -0.171 0.000 1.023 314 V HN 1.167 nan 8.190 nan 0.000 0.435 315 R N 3.241 123.909 120.500 0.281 0.000 2.338 315 R HA 0.678 5.017 4.340 -0.001 0.000 0.317 315 R C -1.496 174.863 176.300 0.097 0.000 0.968 315 R CA -0.632 55.712 56.100 0.408 0.000 0.849 315 R CB 1.334 31.930 30.300 0.494 0.000 1.128 315 R HN 0.922 nan 8.270 nan 0.000 0.448 316 I N 3.088 123.695 120.570 0.061 0.000 2.433 316 I HA 0.235 4.404 4.170 -0.001 0.000 0.292 316 I C 0.136 176.253 176.117 -0.000 0.000 1.001 316 I CA -0.813 60.464 61.300 -0.037 0.000 1.119 316 I CB 2.340 40.281 38.000 -0.097 0.000 1.289 316 I HN 0.464 nan 8.210 nan 0.000 0.438 317 T N 6.339 120.858 114.554 -0.058 0.000 2.856 317 T HA 0.450 4.799 4.350 -0.001 0.000 0.292 317 T C 0.205 174.859 174.700 -0.077 0.000 0.980 317 T CA -0.335 61.738 62.100 -0.046 0.000 1.091 317 T CB 0.793 69.612 68.868 -0.081 0.000 0.936 317 T HN 0.267 nan 8.240 nan 0.000 0.503 318 I N 3.413 123.923 120.570 -0.100 0.000 2.483 318 I HA 0.263 4.433 4.170 -0.001 0.000 0.291 318 I C 1.303 177.357 176.117 -0.106 0.000 1.112 318 I CA 0.088 61.309 61.300 -0.131 0.000 1.350 318 I CB -0.039 37.837 38.000 -0.205 0.000 1.419 318 I HN 0.764 nan 8.210 nan 0.000 0.523 319 G N 6.268 115.030 108.800 -0.063 0.000 2.773 319 G HA2 0.375 4.335 3.960 -0.001 0.000 0.186 319 G HA3 0.375 4.335 3.960 -0.001 0.000 0.186 319 G C -0.127 174.794 174.900 0.034 0.000 1.411 319 G CA -0.690 44.393 45.100 -0.029 0.000 1.054 319 G HN 0.445 nan 8.290 nan 0.000 0.579 320 K N -0.261 120.181 120.400 0.070 0.000 2.168 320 K HA 0.200 4.519 4.320 -0.001 0.000 0.258 320 K C 1.454 178.160 176.600 0.177 0.000 1.010 320 K CA -0.543 55.836 56.287 0.153 0.000 0.929 320 K CB 1.444 34.023 32.500 0.132 0.000 0.998 320 K HN 0.399 nan 8.250 nan 0.000 0.479 321 R N 1.557 122.194 120.500 0.228 0.000 2.133 321 R HA -0.248 4.091 4.340 -0.001 0.000 0.247 321 R C 1.321 177.682 176.300 0.101 0.000 1.151 321 R CA 2.204 58.419 56.100 0.191 0.000 0.971 321 R CB 0.037 30.430 30.300 0.155 0.000 0.866 321 R HN 0.632 nan 8.270 nan 0.000 0.447 322 E N -0.149 120.098 120.200 0.078 0.000 2.072 322 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 322 E C 1.771 178.394 176.600 0.039 0.000 0.985 322 E CA 1.372 57.803 56.400 0.051 0.000 0.801 322 E CB -0.094 29.634 29.700 0.046 0.000 0.750 322 E HN 0.469 nan 8.360 nan 0.000 0.452 323 E N 0.707 120.932 120.200 0.042 0.000 2.106 323 E HA -0.100 4.249 4.350 -0.001 0.000 0.192 323 E C 1.829 178.429 176.600 -0.000 0.000 0.984 323 E CA 0.778 57.189 56.400 0.018 0.000 0.806 323 E CB -0.009 29.703 29.700 0.019 0.000 0.750 323 E HN 0.232 nan 8.360 nan 0.000 0.458 324 N N 1.212 119.921 118.700 0.015 0.000 2.058 324 N HA -0.153 4.587 4.740 -0.001 0.000 0.191 324 N C 1.346 176.847 175.510 -0.015 0.000 1.037 324 N CA 1.259 54.304 53.050 -0.008 0.000 0.848 324 N CB -0.298 38.197 38.487 0.014 0.000 1.021 324 N HN 0.127 nan 8.380 nan 0.000 0.422 325 D N 0.830 121.235 120.400 0.009 0.000 2.178 325 D HA -0.117 4.522 4.640 -0.001 0.000 0.201 325 D C 1.913 178.210 176.300 -0.006 0.000 0.980 325 D CA 0.474 54.477 54.000 0.006 0.000 0.842 325 D CB -0.203 40.610 40.800 0.022 0.000 0.948 325 D HN 0.173 nan 8.370 nan 0.000 0.472 326 M N 0.455 120.052 119.600 -0.006 0.000 2.115 326 M HA -0.182 4.297 4.480 -0.001 0.000 0.258 326 M C 1.742 178.016 176.300 -0.043 0.000 1.071 326 M CA 1.386 56.677 55.300 -0.015 0.000 1.100 326 M CB -0.394 32.197 32.600 -0.014 0.000 1.292 326 M HN -0.115 nan 8.290 nan 0.000 0.415 327 I N 0.373 120.903 120.570 -0.068 0.000 2.091 327 I HA -0.336 3.833 4.170 -0.001 0.000 0.240 327 I C 2.384 178.431 176.117 -0.116 0.000 1.046 327 I CA 1.673 62.906 61.300 -0.113 0.000 1.306 327 I CB -1.752 36.172 38.000 -0.126 0.000 1.018 327 I HN 0.372 nan 8.210 nan 0.000 0.404 328 L N 0.228 121.397 121.223 -0.089 0.000 1.989 328 L HA -0.208 4.131 4.340 -0.001 0.000 0.211 328 L C 2.678 179.531 176.870 -0.029 0.000 1.071 328 L CA 1.754 56.548 54.840 -0.075 0.000 0.749 328 L CB -1.140 40.891 42.059 -0.047 0.000 0.890 328 L HN 0.184 nan 8.230 nan 0.000 0.431 329 R N -0.343 120.153 120.500 -0.007 0.000 2.148 329 R HA -0.184 4.156 4.340 -0.001 0.000 0.230 329 R C 2.107 178.438 176.300 0.052 0.000 1.120 329 R CA 1.653 57.770 56.100 0.028 0.000 0.902 329 R CB -0.588 29.730 30.300 0.029 0.000 0.839 329 R HN 0.323 nan 8.270 nan 0.000 0.431 330 E N 0.512 120.728 120.200 0.026 0.000 2.273 330 E HA -0.202 4.147 4.350 -0.001 0.000 0.198 330 E C 1.781 178.404 176.600 0.037 0.000 1.002 330 E CA 0.889 57.311 56.400 0.036 0.000 0.828 330 E CB -0.121 29.500 29.700 -0.133 0.000 0.747 330 E HN 0.194 nan 8.360 nan 0.000 0.491 331 L N 0.419 121.632 121.223 -0.017 0.000 2.558 331 L HA 0.003 4.343 4.340 -0.001 0.000 0.225 331 L C 1.991 178.975 176.870 0.189 0.000 1.128 331 L CA 1.006 55.839 54.840 -0.012 0.000 0.868 331 L CB 0.069 41.990 42.059 -0.230 0.000 1.006 331 L HN 0.000 nan 8.230 nan 0.000 0.454 332 E N -1.252 119.057 120.200 0.181 0.000 2.307 332 E HA -0.035 4.314 4.350 -0.001 0.000 0.195 332 E C 1.756 178.483 176.600 0.213 0.000 0.975 332 E CA 0.620 57.147 56.400 0.211 0.000 0.878 332 E CB 0.370 30.151 29.700 0.135 0.000 0.845 332 E HN 0.314 nan 8.360 nan 0.000 0.488 333 V N -0.725 119.329 119.914 0.233 0.000 3.592 333 V HA 0.070 4.189 4.120 -0.001 0.000 0.272 333 V C 1.214 177.456 176.094 0.246 0.000 1.228 333 V CA 0.636 63.057 62.300 0.202 0.000 1.173 333 V CB -0.698 31.247 31.823 0.204 0.000 0.873 333 V HN 0.155 nan 8.190 nan 0.000 0.476 334 F N 1.006 121.054 119.950 0.164 0.000 2.495 334 F HA 0.709 5.236 4.527 -0.001 0.000 0.271 334 F C 1.038 176.902 175.800 0.106 0.000 0.889 334 F CA 1.091 59.187 58.000 0.159 0.000 1.129 334 F CB 0.468 39.608 39.000 0.234 0.000 1.169 334 F HN 0.306 nan 8.300 nan 0.000 0.781 335 K N 0.000 120.622 120.400 0.370 0.000 2.780 335 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 335 K CA 0.000 nan 56.287 nan 0.000 0.838 335 K CB 0.000 nan 32.500 nan 0.000 1.064 335 K HN 0.000 nan 8.250 nan 0.000 0.543