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 3din_1_F DATA FIRST_RESID 8 DATA SEQUENCE AFKIPELRDR IIFTFLALIV FRMGIYIPVP GLNLXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXSFYDVF TGGALSRFSV FTMSVTPYIT ASIILQLLAS VMPSLKEMLR DATA SEQUENCE EGEEGRKKFA KYTRRLTLLI GGFQAFFVSF SLARSNPDMV APGVNVLQFT DATA SEQUENCE VLSTMSMLAG TMFLLWLGER ITEKGIGNGI SILIFAGIVA RYPSYIRQAY DATA SEQUENCE LGGLNLLEWI FLIAVALITI FGIILVQQAE RRITIQYARR VTGRRVYGGA DATA SEQUENCE STYLPIKVNQ GGVIPIIFAS AIVSIPSAIA SITNNETLKN LFRAGGFLYL DATA SEQUENCE LIYGLLVFFF TYFYSVVIFD PREISENIRK YGGYIPGLRP GRSTEQYLHR DATA SEQUENCE VLNRVTFIGA VFLVVIALLP YLVQGAIKVN VWIGGTSALI AVGVALDIIQ DATA SEQUENCE QMETHMVMRH YEGFIK 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.349 177.584 -0.392 0.000 1.274 8 A CA 0.000 51.850 52.037 -0.312 0.000 0.836 8 A CB 0.000 18.925 19.000 -0.125 0.000 0.831 9 F N 0.022 119.977 119.950 0.008 0.000 2.559 9 F HA 0.276 4.913 4.527 0.183 0.000 0.286 9 F C 2.118 177.923 175.800 0.008 0.000 1.108 9 F CA 1.164 59.171 58.000 0.011 0.000 1.436 9 F CB 0.123 39.130 39.000 0.013 0.000 1.130 9 F HN 0.594 nan 8.300 nan 0.000 0.584 10 K N 1.449 121.949 120.400 0.166 0.000 2.057 10 K HA -0.112 4.321 4.320 0.188 0.000 0.207 10 K C 0.552 177.183 176.600 0.052 0.000 1.049 10 K CA 1.344 57.685 56.287 0.089 0.000 0.931 10 K CB -0.216 32.315 32.500 0.051 0.000 0.714 10 K HN 0.209 nan 8.250 nan 0.000 0.440 11 I N 1.185 121.771 120.570 0.027 0.000 7.316 11 I HA -0.212 4.071 4.170 0.188 0.000 0.126 11 I C -2.114 174.003 176.117 0.001 0.000 1.806 11 I CA -0.710 60.594 61.300 0.007 0.000 2.125 11 I CB -1.531 36.481 38.000 0.020 0.000 3.572 11 I HN 0.232 nan 8.210 nan 0.000 0.196 12 P HA -0.064 nan 4.420 nan 0.000 0.268 12 P C 0.864 178.150 177.300 -0.022 0.000 1.189 12 P CA 0.590 63.677 63.100 -0.022 0.000 0.771 12 P CB 0.569 32.253 31.700 -0.027 0.000 0.822 13 E N 0.362 120.543 120.200 -0.032 0.000 1.352 13 E HA -0.084 4.378 4.350 0.188 0.000 0.222 13 E C -0.273 176.297 176.600 -0.050 0.000 1.059 13 E CA 0.190 56.571 56.400 -0.031 0.000 1.210 13 E CB -0.881 28.808 29.700 -0.018 0.000 4.588 13 E HN 0.215 nan 8.360 nan 0.000 0.722 14 L N 3.834 125.017 121.223 -0.066 0.000 2.937 14 L HA 0.196 4.649 4.340 0.188 0.000 0.294 14 L C 1.182 177.997 176.870 -0.093 0.000 1.059 14 L CA 0.635 55.411 54.840 -0.108 0.000 1.117 14 L CB -0.694 41.310 42.059 -0.093 0.000 1.526 14 L HN 0.043 nan 8.230 nan 0.000 0.437 15 R N 1.971 122.422 120.500 -0.083 0.000 2.346 15 R HA -0.057 4.396 4.340 0.188 0.000 0.199 15 R C 1.177 177.461 176.300 -0.027 0.000 1.015 15 R CA 1.225 57.295 56.100 -0.049 0.000 1.058 15 R CB -0.338 29.947 30.300 -0.026 0.000 0.921 15 R HN 0.918 nan 8.270 nan 0.000 0.475 16 D N -2.351 118.034 120.400 -0.025 0.000 2.482 16 D HA -0.010 4.742 4.640 0.188 0.000 0.251 16 D C 1.090 177.467 176.300 0.128 0.000 1.073 16 D CA -0.349 53.705 54.000 0.089 0.000 0.892 16 D CB -0.161 40.712 40.800 0.122 0.000 1.202 16 D HN -0.092 nan 8.370 nan 0.000 0.496 17 R N 1.082 121.587 120.500 0.008 0.000 2.410 17 R HA -0.153 4.299 4.340 0.188 0.000 0.207 17 R C 2.356 178.279 176.300 -0.628 0.000 1.020 17 R CA 1.409 57.383 56.100 -0.209 0.000 0.796 17 R CB -1.151 29.055 30.300 -0.157 0.000 0.771 17 R HN 0.211 nan 8.270 nan 0.000 0.435 18 I N 1.619 121.906 120.570 -0.472 0.000 2.502 18 I HA -0.284 3.998 4.170 0.188 0.000 0.258 18 I C 2.191 177.981 176.117 -0.545 0.000 1.172 18 I CA 0.844 61.769 61.300 -0.624 0.000 1.430 18 I CB -0.365 37.267 38.000 -0.613 0.000 1.086 18 I HN 0.226 nan 8.210 nan 0.000 0.440 19 I N 0.879 121.254 120.570 -0.325 0.000 2.045 19 I HA -0.300 3.983 4.170 0.188 0.000 0.233 19 I C 2.685 178.773 176.117 -0.047 0.000 1.048 19 I CA 2.030 63.267 61.300 -0.107 0.000 1.313 19 I CB -1.707 36.315 38.000 0.036 0.000 1.043 19 I HN 0.342 nan 8.210 nan 0.000 0.393 20 F N 1.141 121.102 119.950 0.018 0.000 2.269 20 F HA -0.104 4.527 4.527 0.174 0.000 0.301 20 F C 2.392 178.234 175.800 0.070 0.000 1.082 20 F CA 1.269 59.302 58.000 0.055 0.000 1.360 20 F CB -2.054 36.975 39.000 0.047 0.000 1.041 20 F HN -0.052 nan 8.300 nan 0.000 0.512 21 T N 1.267 115.442 114.554 -0.632 0.000 2.622 21 T HA -0.168 4.294 4.350 0.188 0.000 0.266 21 T C 1.831 176.580 174.700 0.081 0.000 1.047 21 T CA 1.975 63.875 62.100 -0.332 0.000 1.159 21 T CB -0.833 67.733 68.868 -0.504 0.000 0.863 21 T HN 0.387 nan 8.240 nan 0.000 0.422 22 F N 0.848 120.732 119.950 -0.110 0.000 2.134 22 F HA -0.038 4.607 4.527 0.197 0.000 0.299 22 F C 2.337 178.151 175.800 0.023 0.000 1.097 22 F CA 0.446 58.425 58.000 -0.035 0.000 1.264 22 F CB -0.332 38.646 39.000 -0.036 0.000 1.001 22 F HN 0.080 nan 8.300 nan 0.000 0.479 23 L N -0.080 121.290 121.223 0.246 0.000 2.042 23 L HA -0.266 4.187 4.340 0.188 0.000 0.210 23 L C 2.812 179.811 176.870 0.214 0.000 1.076 23 L CA 1.100 56.060 54.840 0.200 0.000 0.749 23 L CB -1.000 41.177 42.059 0.197 0.000 0.893 23 L HN 0.110 nan 8.230 nan 0.000 0.432 24 A N 0.529 123.490 122.820 0.235 0.000 1.883 24 A HA -0.181 4.252 4.320 0.188 0.000 0.217 24 A C 2.233 179.982 177.584 0.275 0.000 1.186 24 A CA 1.563 53.761 52.037 0.269 0.000 0.624 24 A CB -0.793 18.335 19.000 0.214 0.000 0.822 24 A HN 0.381 nan 8.150 nan 0.000 0.444 25 L N -0.510 120.822 121.223 0.182 0.000 2.079 25 L HA -0.223 4.229 4.340 0.188 0.000 0.210 25 L C 2.489 179.458 176.870 0.165 0.000 1.081 25 L CA 1.325 56.251 54.840 0.143 0.000 0.752 25 L CB -0.831 41.273 42.059 0.074 0.000 0.896 25 L HN 0.391 nan 8.230 nan 0.000 0.433 26 I N -0.321 120.331 120.570 0.137 0.000 2.076 26 I HA -0.269 4.014 4.170 0.188 0.000 0.237 26 I C 2.514 178.712 176.117 0.134 0.000 1.059 26 I CA 1.406 62.766 61.300 0.100 0.000 1.317 26 I CB -0.535 37.512 38.000 0.078 0.000 1.037 26 I HN 0.007 nan 8.210 nan 0.000 0.398 27 V N 0.358 120.381 119.914 0.183 0.000 2.380 27 V HA -0.293 3.939 4.120 0.188 0.000 0.251 27 V C 2.254 178.453 176.094 0.175 0.000 1.063 27 V CA 1.942 64.350 62.300 0.179 0.000 1.055 27 V CB -0.885 31.064 31.823 0.211 0.000 0.657 27 V HN 0.250 nan 8.190 nan 0.000 0.455 28 F N 0.094 120.130 119.950 0.142 0.000 2.325 28 F HA 0.007 4.646 4.527 0.187 0.000 0.299 28 F C 2.519 178.385 175.800 0.110 0.000 1.090 28 F CA 1.074 59.155 58.000 0.134 0.000 1.392 28 F CB -0.309 38.742 39.000 0.084 0.000 1.053 28 F HN -0.032 nan 8.300 nan 0.000 0.521 29 R N -0.180 120.468 120.500 0.247 0.000 2.070 29 R HA -0.171 4.282 4.340 0.188 0.000 0.233 29 R C 2.161 178.570 176.300 0.181 0.000 1.137 29 R CA 1.945 58.175 56.100 0.217 0.000 0.945 29 R CB -0.510 29.848 30.300 0.096 0.000 0.845 29 R HN 0.279 nan 8.270 nan 0.000 0.430 30 M N -0.378 119.239 119.600 0.028 0.000 2.159 30 M HA -0.054 4.538 4.480 0.188 0.000 0.263 30 M C 2.398 178.576 176.300 -0.204 0.000 1.063 30 M CA 1.712 56.968 55.300 -0.073 0.000 1.110 30 M CB -0.532 31.979 32.600 -0.149 0.000 1.374 30 M HN 0.326 nan 8.290 nan 0.000 0.411 31 G N 1.066 109.677 108.800 -0.316 0.000 2.442 31 G HA2 -0.167 3.906 3.960 0.188 0.000 0.219 31 G HA3 -0.167 3.906 3.960 0.188 0.000 0.219 31 G C 1.497 176.103 174.900 -0.490 0.000 1.141 31 G CA 0.923 45.642 45.100 -0.634 0.000 0.763 31 G HN 0.443 nan 8.290 nan 0.000 0.554 32 I N -1.141 119.353 120.570 -0.126 0.000 2.339 32 I HA 0.002 4.284 4.170 0.188 0.000 0.245 32 I C 1.717 177.789 176.117 -0.075 0.000 1.096 32 I CA 0.488 61.747 61.300 -0.069 0.000 1.408 32 I CB -0.195 37.751 38.000 -0.089 0.000 1.092 32 I HN 0.058 nan 8.210 nan 0.000 0.423 33 Y N 1.620 121.919 120.300 -0.002 0.000 2.584 33 Y HA 0.159 4.821 4.550 0.187 0.000 0.317 33 Y C 0.998 176.900 175.900 0.004 0.000 1.208 33 Y CA -0.210 57.897 58.100 0.012 0.000 1.299 33 Y CB -1.080 37.377 38.460 -0.005 0.000 1.047 33 Y HN 0.071 nan 8.280 nan 0.000 0.506 34 I N 2.736 123.360 120.570 0.091 0.000 2.880 34 I HA -0.083 4.200 4.170 0.188 0.000 0.296 34 I C -2.042 174.156 176.117 0.135 0.000 1.220 34 I CA -1.407 59.937 61.300 0.073 0.000 1.435 34 I CB 0.504 38.559 38.000 0.092 0.000 1.339 34 I HN -0.025 nan 8.210 nan 0.000 0.583 35 P HA 0.242 nan 4.420 nan 0.000 0.280 35 P C 0.289 177.658 177.300 0.115 0.000 1.244 35 P CA 0.024 63.179 63.100 0.091 0.000 0.784 35 P CB 1.248 32.979 31.700 0.052 0.000 0.913 36 V N 1.192 121.205 119.914 0.165 0.000 0.370 36 V HA -0.165 4.068 4.120 0.188 0.000 0.092 36 V C -1.824 174.408 176.094 0.230 0.000 2.785 36 V CA 1.801 64.276 62.300 0.293 0.000 3.837 36 V CB -2.330 29.583 31.823 0.151 0.000 1.086 36 V HN 0.568 nan 8.190 nan 0.000 1.144 37 P HA 0.352 nan 4.420 nan 0.000 0.170 37 P C 1.080 178.354 177.300 -0.043 0.000 0.843 37 P CA 1.438 64.505 63.100 -0.055 0.000 0.929 37 P CB 0.166 31.717 31.700 -0.248 0.000 0.778 38 G N 1.851 110.660 108.800 0.015 0.000 2.467 38 G HA2 -0.260 3.813 3.960 0.188 0.000 0.302 38 G HA3 -0.260 3.813 3.960 0.188 0.000 0.302 38 G C 0.957 175.841 174.900 -0.027 0.000 0.930 38 G CA 0.409 45.553 45.100 0.074 0.000 1.008 38 G HN 0.262 nan 8.290 nan 0.000 0.512 39 L N -0.841 120.336 121.223 -0.077 0.000 2.230 39 L HA -0.108 4.344 4.340 0.188 0.000 0.217 39 L C 1.010 177.835 176.870 -0.076 0.000 1.090 39 L CA 1.701 56.487 54.840 -0.089 0.000 0.771 39 L CB -0.728 41.263 42.059 -0.112 0.000 0.892 39 L HN 0.514 nan 8.230 nan 0.000 0.438 40 N N -0.251 118.406 118.700 -0.072 0.000 2.540 40 N HA 0.502 5.355 4.740 0.188 0.000 0.275 40 N C -0.573 174.880 175.510 -0.095 0.000 1.053 40 N CA -0.180 52.828 53.050 -0.069 0.000 0.876 40 N CB 2.389 40.830 38.487 -0.077 0.000 1.284 40 N HN 0.028 nan 8.380 nan 0.000 0.518 63 F N 1.992 121.708 119.950 -0.389 0.000 2.259 63 F HA 0.217 4.857 4.527 0.188 0.000 0.298 63 F C 1.563 177.310 175.800 -0.089 0.000 1.088 63 F CA 1.421 59.232 58.000 -0.315 0.000 1.358 63 F CB -0.185 38.518 39.000 -0.494 0.000 1.040 63 F HN 0.382 nan 8.300 nan 0.000 0.505 64 Y N -0.873 119.589 120.300 0.269 0.000 2.457 64 Y HA -0.064 4.599 4.550 0.188 0.000 0.292 64 Y C 1.951 177.974 175.900 0.205 0.000 1.125 64 Y CA 0.501 58.755 58.100 0.256 0.000 1.254 64 Y CB -1.028 37.564 38.460 0.219 0.000 1.012 64 Y HN 0.020 nan 8.280 nan 0.000 0.555 65 D N -0.557 119.989 120.400 0.243 0.000 2.149 65 D HA -0.078 4.675 4.640 0.188 0.000 0.206 65 D C 1.990 178.352 176.300 0.104 0.000 0.967 65 D CA 1.025 55.125 54.000 0.168 0.000 0.848 65 D CB -0.045 40.831 40.800 0.126 0.000 0.998 65 D HN 0.078 nan 8.370 nan 0.000 0.474 66 V N 0.428 120.346 119.914 0.007 0.000 3.380 66 V HA -0.055 4.178 4.120 0.188 0.000 0.268 66 V C 1.187 177.212 176.094 -0.116 0.000 1.168 66 V CA 0.819 63.058 62.300 -0.102 0.000 1.156 66 V CB -0.411 31.260 31.823 -0.253 0.000 0.785 66 V HN 0.115 nan 8.190 nan 0.000 0.487 67 F N 0.441 120.376 119.950 -0.024 0.000 2.622 67 F HA 0.100 4.739 4.527 0.188 0.000 0.288 67 F C 2.250 178.130 175.800 0.133 0.000 1.120 67 F CA 0.817 58.840 58.000 0.038 0.000 1.423 67 F CB -0.160 38.880 39.000 0.066 0.000 1.127 67 F HN 0.041 nan 8.300 nan 0.000 0.588 68 T N -0.672 114.094 114.554 0.352 0.000 2.643 68 T HA 0.294 4.756 4.350 0.188 0.000 0.256 68 T C 0.793 175.683 174.700 0.317 0.000 1.061 68 T CA 1.436 63.727 62.100 0.318 0.000 1.163 68 T CB -0.911 68.103 68.868 0.243 0.000 0.865 68 T HN 0.381 nan 8.240 nan 0.000 0.407 69 G N -0.307 108.611 108.800 0.196 0.000 2.907 69 G HA2 0.447 4.520 3.960 0.188 0.000 0.686 69 G HA3 0.447 4.520 3.960 0.188 0.000 0.686 69 G C -0.115 174.837 174.900 0.087 0.000 1.115 69 G CA -0.741 44.431 45.100 0.119 0.000 0.760 69 G HN 1.188 nan 8.290 nan 0.000 0.620 70 G N -0.671 108.156 108.800 0.045 0.000 2.359 70 G HA2 0.633 4.706 3.960 0.188 0.000 0.303 70 G HA3 0.633 4.706 3.960 0.188 0.000 0.303 70 G C 0.678 175.605 174.900 0.046 0.000 1.293 70 G CA 0.932 46.055 45.100 0.038 0.000 0.964 70 G HN 2.309 nan 8.290 nan 0.000 0.531 71 A N -1.439 121.415 122.820 0.057 0.000 1.942 71 A HA 0.599 5.031 4.320 0.188 0.000 0.209 71 A C 1.982 179.605 177.584 0.065 0.000 1.214 71 A CA 1.973 54.058 52.037 0.081 0.000 0.686 71 A CB -0.191 18.886 19.000 0.129 0.000 0.871 71 A HN 0.680 nan 8.150 nan 0.000 0.460 72 L N -2.425 118.823 121.223 0.041 0.000 2.630 72 L HA 0.308 4.760 4.340 0.188 0.000 0.180 72 L C 1.133 178.013 176.870 0.017 0.000 1.221 72 L CA 1.720 56.556 54.840 -0.008 0.000 0.853 72 L CB -0.169 41.846 42.059 -0.074 0.000 1.172 72 L HN 0.356 nan 8.230 nan 0.000 0.508 73 S N -0.349 115.372 115.700 0.035 0.000 2.663 73 S HA 0.229 4.812 4.470 0.188 0.000 0.215 73 S C -0.912 173.741 174.600 0.088 0.000 0.758 73 S CA -0.439 57.796 58.200 0.059 0.000 0.967 73 S CB -0.152 63.069 63.200 0.035 0.000 1.586 73 S HN 0.152 nan 8.310 nan 0.000 0.506 74 R N 1.415 121.977 120.500 0.103 0.000 2.483 74 R HA 0.332 4.784 4.340 0.188 0.000 0.303 74 R C -0.993 175.413 176.300 0.177 0.000 0.987 74 R CA -0.648 55.536 56.100 0.141 0.000 0.881 74 R CB 0.652 31.022 30.300 0.115 0.000 1.177 74 R HN 0.456 nan 8.270 nan 0.000 0.451 75 F N 2.505 122.505 119.950 0.082 0.000 2.533 75 F HA 0.101 4.740 4.527 0.187 0.000 0.378 75 F C -0.434 175.427 175.800 0.102 0.000 1.070 75 F CA 0.498 58.553 58.000 0.092 0.000 1.172 75 F CB 0.645 39.702 39.000 0.095 0.000 1.085 75 F HN 0.288 nan 8.300 nan 0.000 0.552 76 S N 5.895 121.385 115.700 -0.351 0.000 2.745 76 S HA 0.243 4.825 4.470 0.188 0.000 0.283 76 S C 0.642 175.049 174.600 -0.321 0.000 1.170 76 S CA -0.824 57.245 58.200 -0.218 0.000 1.119 76 S CB 1.345 64.499 63.200 -0.078 0.000 1.035 76 S HN 0.573 nan 8.310 nan 0.000 0.483 77 V N 2.052 121.816 119.914 -0.249 0.000 2.594 77 V HA -0.019 4.214 4.120 0.188 0.000 0.253 77 V C 0.441 176.584 176.094 0.083 0.000 1.069 77 V CA 1.581 63.818 62.300 -0.105 0.000 1.082 77 V CB -0.608 31.266 31.823 0.086 0.000 0.680 77 V HN 0.760 nan 8.190 nan 0.000 0.469 78 F N -0.683 119.243 119.950 -0.040 0.000 2.629 78 F HA 0.452 5.092 4.527 0.189 0.000 0.316 78 F C 1.366 177.171 175.800 0.009 0.000 1.081 78 F CA -0.415 57.587 58.000 0.002 0.000 0.954 78 F CB 1.318 40.361 39.000 0.072 0.000 1.337 78 F HN 0.018 nan 8.300 nan 0.000 0.474 79 T N 1.318 115.244 114.554 -1.045 0.000 2.341 79 T HA -0.250 4.213 4.350 0.188 0.000 0.231 79 T C 0.611 175.146 174.700 -0.275 0.000 1.443 79 T CA 1.633 63.334 62.100 -0.666 0.000 1.212 79 T CB -0.433 67.936 68.868 -0.831 0.000 0.862 79 T HN 0.498 nan 8.240 nan 0.000 0.398 80 M N 0.543 120.038 119.600 -0.175 0.000 1.988 80 M HA 0.459 5.052 4.480 0.188 0.000 0.243 80 M C -0.332 176.091 176.300 0.205 0.000 0.897 80 M CA -0.103 55.227 55.300 0.051 0.000 0.935 80 M CB 1.549 34.168 32.600 0.032 0.000 1.956 80 M HN 0.280 nan 8.290 nan 0.000 0.389 81 S N 0.189 116.062 115.700 0.289 0.000 3.624 81 S HA 0.140 4.723 4.470 0.188 0.000 0.244 81 S C 1.019 175.819 174.600 0.334 0.000 1.115 81 S CA 0.026 58.413 58.200 0.311 0.000 0.820 81 S CB 0.426 63.833 63.200 0.346 0.000 0.964 81 S HN 0.440 nan 8.310 nan 0.000 0.508 82 V N 2.794 122.874 119.914 0.277 0.000 3.041 82 V HA -0.031 4.202 4.120 0.188 0.000 0.260 82 V C 2.146 178.408 176.094 0.280 0.000 1.105 82 V CA 1.816 64.261 62.300 0.241 0.000 1.125 82 V CB -1.111 30.820 31.823 0.180 0.000 0.730 82 V HN 0.465 nan 8.190 nan 0.000 0.479 83 T N 1.462 116.159 114.554 0.237 0.000 2.698 83 T HA -0.038 4.425 4.350 0.188 0.000 0.260 83 T C 0.039 174.851 174.700 0.187 0.000 1.044 83 T CA 1.655 63.872 62.100 0.196 0.000 1.149 83 T CB -1.229 67.728 68.868 0.148 0.000 0.864 83 T HN 0.468 nan 8.240 nan 0.000 0.419 84 P HA -0.072 nan 4.420 nan 0.000 0.228 84 P C 0.717 178.076 177.300 0.099 0.000 1.151 84 P CA 1.000 64.167 63.100 0.112 0.000 0.770 84 P CB -0.080 31.667 31.700 0.078 0.000 0.786 85 Y N 0.811 121.156 120.300 0.076 0.000 2.092 85 Y HA -0.148 4.514 4.550 0.187 0.000 0.282 85 Y C 2.628 178.574 175.900 0.078 0.000 1.126 85 Y CA 1.424 59.565 58.100 0.068 0.000 1.111 85 Y CB -0.792 37.713 38.460 0.075 0.000 0.987 85 Y HN -0.247 nan 8.280 nan 0.000 0.489 86 I N -0.570 120.182 120.570 0.303 0.000 2.264 86 I HA -0.319 3.964 4.170 0.188 0.000 0.248 86 I C 2.174 178.381 176.117 0.150 0.000 1.111 86 I CA 1.773 63.199 61.300 0.210 0.000 1.382 86 I CB -1.769 36.344 38.000 0.189 0.000 1.060 86 I HN 0.280 nan 8.210 nan 0.000 0.418 87 T N 1.469 116.105 114.554 0.137 0.000 2.622 87 T HA -0.179 4.283 4.350 0.188 0.000 0.266 87 T C 2.094 176.838 174.700 0.075 0.000 1.047 87 T CA 1.879 64.041 62.100 0.103 0.000 1.159 87 T CB -0.404 68.525 68.868 0.102 0.000 0.863 87 T HN 0.476 nan 8.240 nan 0.000 0.422 88 A N 2.168 125.014 122.820 0.044 0.000 1.859 88 A HA -0.223 4.210 4.320 0.188 0.000 0.218 88 A C 2.598 180.196 177.584 0.024 0.000 1.209 88 A CA 3.220 55.256 52.037 -0.003 0.000 0.639 88 A CB -1.412 17.535 19.000 -0.088 0.000 0.835 88 A HN 0.658 nan 8.150 nan 0.000 0.450 89 S N -0.209 115.522 115.700 0.050 0.000 2.392 89 S HA -0.229 4.354 4.470 0.188 0.000 0.232 89 S C 1.708 176.354 174.600 0.076 0.000 1.041 89 S CA 1.847 60.090 58.200 0.072 0.000 1.026 89 S CB -0.708 62.556 63.200 0.107 0.000 0.845 89 S HN 0.313 nan 8.310 nan 0.000 0.465 90 I N 1.927 122.546 120.570 0.081 0.000 2.252 90 I HA -0.085 4.198 4.170 0.188 0.000 0.245 90 I C 2.236 178.396 176.117 0.071 0.000 1.102 90 I CA 0.452 61.801 61.300 0.080 0.000 1.385 90 I CB -0.604 37.448 38.000 0.087 0.000 1.064 90 I HN 0.240 nan 8.210 nan 0.000 0.414 91 I N 0.716 121.324 120.570 0.064 0.000 2.053 91 I HA -0.321 3.961 4.170 0.188 0.000 0.236 91 I C 2.641 178.799 176.117 0.068 0.000 1.038 91 I CA 2.172 63.507 61.300 0.058 0.000 1.304 91 I CB -1.837 36.188 38.000 0.041 0.000 1.023 91 I HN 0.289 nan 8.210 nan 0.000 0.395 92 L N -0.530 120.737 121.223 0.072 0.000 2.265 92 L HA -0.182 4.270 4.340 0.188 0.000 0.215 92 L C 2.527 179.487 176.870 0.150 0.000 1.117 92 L CA 1.241 56.164 54.840 0.139 0.000 0.782 92 L CB -0.684 41.468 42.059 0.156 0.000 0.914 92 L HN 0.222 nan 8.230 nan 0.000 0.441 93 Q N 1.165 121.027 119.800 0.103 0.000 1.857 93 Q HA -0.232 4.221 4.340 0.188 0.000 0.237 93 Q C 2.170 178.201 176.000 0.052 0.000 1.004 93 Q CA 2.411 58.260 55.803 0.077 0.000 0.881 93 Q CB -0.933 27.842 28.738 0.061 0.000 0.946 93 Q HN 0.473 nan 8.270 nan 0.000 0.421 94 L N 0.100 121.349 121.223 0.043 0.000 2.079 94 L HA -0.137 4.315 4.340 0.188 0.000 0.210 94 L C 2.389 179.271 176.870 0.020 0.000 1.081 94 L CA 1.442 56.294 54.840 0.020 0.000 0.752 94 L CB -1.049 41.031 42.059 0.035 0.000 0.896 94 L HN 0.451 nan 8.230 nan 0.000 0.433 95 L N -0.340 120.913 121.223 0.050 0.000 1.944 95 L HA -0.247 4.206 4.340 0.188 0.000 0.218 95 L C 2.667 179.576 176.870 0.064 0.000 1.075 95 L CA 1.751 56.627 54.840 0.061 0.000 0.767 95 L CB -0.727 41.384 42.059 0.086 0.000 0.890 95 L HN 0.275 nan 8.230 nan 0.000 0.434 96 A N -1.283 121.596 122.820 0.098 0.000 2.070 96 A HA -0.149 4.283 4.320 0.188 0.000 0.220 96 A C 2.328 179.940 177.584 0.045 0.000 1.159 96 A CA 1.726 53.812 52.037 0.081 0.000 0.656 96 A CB -0.447 18.606 19.000 0.088 0.000 0.800 96 A HN 0.440 nan 8.150 nan 0.000 0.453 97 S N -0.307 115.384 115.700 -0.014 0.000 2.459 97 S HA -0.139 4.444 4.470 0.188 0.000 0.204 97 S C 2.110 176.545 174.600 -0.275 0.000 1.102 97 S CA 1.891 59.977 58.200 -0.189 0.000 1.258 97 S CB -0.976 62.105 63.200 -0.199 0.000 1.033 97 S HN 0.954 nan 8.310 nan 0.000 0.398 98 V N -0.583 119.206 119.914 -0.207 0.000 2.469 98 V HA 0.015 4.248 4.120 0.188 0.000 0.251 98 V C 0.983 177.081 176.094 0.007 0.000 1.064 98 V CA 1.356 63.587 62.300 -0.115 0.000 1.066 98 V CB -0.699 31.096 31.823 -0.046 0.000 0.667 98 V HN 0.435 nan 8.190 nan 0.000 0.461 99 M N 2.801 122.414 119.600 0.022 0.000 2.060 99 M HA 0.521 5.114 4.480 0.188 0.000 0.342 99 M C -1.632 174.711 176.300 0.071 0.000 1.031 99 M CA -3.124 52.208 55.300 0.053 0.000 0.981 99 M CB 1.410 34.035 32.600 0.041 0.000 1.376 99 M HN -0.008 nan 8.290 nan 0.000 0.397 100 P HA -0.054 nan 4.420 nan 0.000 0.201 100 P C -0.178 177.142 177.300 0.033 0.000 0.995 100 P CA 0.576 63.729 63.100 0.087 0.000 0.866 100 P CB 0.132 31.896 31.700 0.105 0.000 0.652 101 S N -1.089 114.622 115.700 0.018 0.000 2.520 101 S HA 0.370 4.953 4.470 0.188 0.000 0.324 101 S C 0.374 174.988 174.600 0.024 0.000 1.069 101 S CA -0.664 57.541 58.200 0.008 0.000 1.121 101 S CB -0.250 62.937 63.200 -0.022 0.000 0.971 101 S HN 0.074 nan 8.310 nan 0.000 0.463 102 L N 4.744 125.989 121.223 0.036 0.000 2.547 102 L HA 0.636 5.089 4.340 0.188 0.000 0.218 102 L C 0.225 177.117 176.870 0.036 0.000 1.048 102 L CA 0.875 55.735 54.840 0.032 0.000 0.859 102 L CB 0.169 42.246 42.059 0.030 0.000 1.128 102 L HN 0.476 nan 8.230 nan 0.000 0.483 103 K N 0.506 120.938 120.400 0.054 0.000 2.592 103 K HA 0.322 4.755 4.320 0.188 0.000 0.212 103 K C 0.367 177.042 176.600 0.124 0.000 1.013 103 K CA 0.192 56.522 56.287 0.073 0.000 1.034 103 K CB 0.059 32.586 32.500 0.045 0.000 1.292 103 K HN 0.284 nan 8.250 nan 0.000 0.521 104 E N 0.996 121.250 120.200 0.089 0.000 5.279 104 E HA -0.271 4.192 4.350 0.188 0.000 0.177 104 E C -0.217 176.428 176.600 0.075 0.000 1.169 104 E CA 1.717 58.167 56.400 0.084 0.000 1.892 104 E CB -0.604 29.161 29.700 0.109 0.000 1.841 104 E HN 0.419 nan 8.360 nan 0.000 0.361 105 M N 0.202 119.872 119.600 0.117 0.000 2.336 105 M HA 0.443 5.036 4.480 0.188 0.000 0.342 105 M C 0.735 177.025 176.300 -0.016 0.000 1.128 105 M CA 0.008 55.358 55.300 0.083 0.000 1.016 105 M CB 1.566 34.282 32.600 0.194 0.000 1.665 105 M HN 0.133 nan 8.290 nan 0.000 0.445 106 L N 1.683 122.848 121.223 -0.097 0.000 3.776 106 L HA 0.460 4.913 4.340 0.188 0.000 0.190 106 L C -0.217 176.497 176.870 -0.259 0.000 1.238 106 L CA -0.270 54.453 54.840 -0.195 0.000 1.153 106 L CB 0.672 42.639 42.059 -0.153 0.000 1.662 106 L HN 0.603 nan 8.230 nan 0.000 0.759 107 R N 0.116 120.511 120.500 -0.175 0.000 2.533 107 R HA 0.358 4.811 4.340 0.188 0.000 0.288 107 R C -1.058 175.188 176.300 -0.090 0.000 1.039 107 R CA -0.248 55.765 56.100 -0.145 0.000 0.909 107 R CB 1.964 32.176 30.300 -0.147 0.000 1.195 107 R HN 0.210 nan 8.270 nan 0.000 0.438 108 E N 1.243 121.409 120.200 -0.058 0.000 2.862 108 E HA 0.137 4.599 4.350 0.188 0.000 0.204 108 E C 0.698 177.282 176.600 -0.026 0.000 0.966 108 E CA 0.300 56.677 56.400 -0.039 0.000 1.257 108 E CB 1.562 31.246 29.700 -0.028 0.000 1.053 108 E HN 0.983 nan 8.360 nan 0.000 0.487 109 G N 1.816 110.601 108.800 -0.026 0.000 2.623 109 G HA2 -0.404 3.668 3.960 0.188 0.000 0.241 109 G HA3 -0.404 3.668 3.960 0.188 0.000 0.241 109 G C 1.050 175.946 174.900 -0.006 0.000 1.114 109 G CA 1.480 46.570 45.100 -0.016 0.000 0.682 109 G HN 0.369 nan 8.290 nan 0.000 0.524 110 E N -1.262 118.936 120.200 -0.004 0.000 3.383 110 E HA 0.068 4.531 4.350 0.188 0.000 0.256 110 E C 1.854 178.453 176.600 -0.001 0.000 1.197 110 E CA 0.998 57.398 56.400 -0.001 0.000 1.851 110 E CB -0.543 29.154 29.700 -0.005 0.000 2.128 110 E HN 0.213 nan 8.360 nan 0.000 0.951 111 E N 0.822 121.019 120.200 -0.006 0.000 2.001 111 E HA -0.063 4.400 4.350 0.188 0.000 0.195 111 E C 1.873 178.471 176.600 -0.004 0.000 1.002 111 E CA 2.431 58.825 56.400 -0.010 0.000 0.819 111 E CB -0.989 28.704 29.700 -0.012 0.000 0.769 111 E HN 0.281 nan 8.360 nan 0.000 0.454 112 G N 0.279 109.079 108.800 0.000 0.000 2.448 112 G HA2 -0.248 3.825 3.960 0.188 0.000 0.219 112 G HA3 -0.248 3.825 3.960 0.188 0.000 0.219 112 G C 1.640 176.581 174.900 0.068 0.000 1.127 112 G CA 0.631 45.741 45.100 0.016 0.000 0.766 112 G HN 0.105 nan 8.290 nan 0.000 0.552 113 R N 0.063 120.599 120.500 0.061 0.000 2.092 113 R HA 0.002 4.454 4.340 0.188 0.000 0.231 113 R C 2.440 178.828 176.300 0.147 0.000 1.119 113 R CA 1.114 57.293 56.100 0.132 0.000 0.970 113 R CB -0.182 30.163 30.300 0.074 0.000 0.864 113 R HN 0.183 nan 8.270 nan 0.000 0.440 114 K N 0.830 121.261 120.400 0.052 0.000 2.076 114 K HA 0.002 4.434 4.320 0.188 0.000 0.204 114 K C 1.954 178.527 176.600 -0.045 0.000 1.051 114 K CA 1.183 57.468 56.287 -0.004 0.000 0.949 114 K CB -0.021 32.461 32.500 -0.029 0.000 0.726 114 K HN 0.028 nan 8.250 nan 0.000 0.443 115 K N -0.400 119.971 120.400 -0.049 0.000 2.103 115 K HA -0.144 4.288 4.320 0.188 0.000 0.207 115 K C 1.976 178.488 176.600 -0.146 0.000 1.048 115 K CA 1.526 57.718 56.287 -0.157 0.000 0.930 115 K CB -0.274 32.150 32.500 -0.128 0.000 0.716 115 K HN 0.111 nan 8.250 nan 0.000 0.444 116 F N 1.431 121.328 119.950 -0.088 0.000 2.186 116 F HA -0.062 4.577 4.527 0.186 0.000 0.299 116 F C 2.052 177.870 175.800 0.030 0.000 1.090 116 F CA 1.045 59.055 58.000 0.017 0.000 1.307 116 F CB -0.309 38.707 39.000 0.027 0.000 1.019 116 F HN -0.063 nan 8.300 nan 0.000 0.489 117 A N 0.736 123.405 122.820 -0.251 0.000 1.898 117 A HA -0.144 4.289 4.320 0.188 0.000 0.216 117 A C 2.253 179.688 177.584 -0.249 0.000 1.181 117 A CA 1.664 53.500 52.037 -0.335 0.000 0.620 117 A CB -0.656 18.266 19.000 -0.130 0.000 0.819 117 A HN 0.446 nan 8.150 nan 0.000 0.442 118 K N -1.151 119.141 120.400 -0.180 0.000 2.032 118 K HA -0.172 4.261 4.320 0.188 0.000 0.209 118 K C 1.876 178.445 176.600 -0.052 0.000 1.048 118 K CA 1.876 58.080 56.287 -0.139 0.000 0.927 118 K CB -0.453 31.939 32.500 -0.180 0.000 0.712 118 K HN 0.692 nan 8.250 nan 0.000 0.441 119 Y N 1.104 121.320 120.300 -0.140 0.000 2.274 119 Y HA -0.243 4.420 4.550 0.188 0.000 0.290 119 Y C 2.592 178.387 175.900 -0.175 0.000 1.145 119 Y CA 0.680 58.709 58.100 -0.119 0.000 1.203 119 Y CB -0.077 38.340 38.460 -0.071 0.000 0.984 119 Y HN 0.170 nan 8.280 nan 0.000 0.533 120 T N -0.358 114.107 114.554 -0.148 0.000 2.746 120 T HA -0.182 4.281 4.350 0.188 0.000 0.267 120 T C 1.697 176.323 174.700 -0.123 0.000 1.039 120 T CA 1.260 63.226 62.100 -0.222 0.000 1.142 120 T CB -0.212 68.414 68.868 -0.403 0.000 0.866 120 T HN 0.224 nan 8.240 nan 0.000 0.444 121 R N 1.094 121.527 120.500 -0.112 0.000 2.147 121 R HA 0.005 4.458 4.340 0.188 0.000 0.225 121 R C 2.670 178.940 176.300 -0.050 0.000 1.120 121 R CA 1.648 57.696 56.100 -0.086 0.000 0.891 121 R CB -0.367 29.884 30.300 -0.080 0.000 0.822 121 R HN 0.281 nan 8.270 nan 0.000 0.433 122 R N 0.132 120.623 120.500 -0.015 0.000 2.133 122 R HA -0.206 4.247 4.340 0.188 0.000 0.247 122 R C 2.124 178.415 176.300 -0.016 0.000 1.151 122 R CA 1.362 57.460 56.100 -0.004 0.000 0.971 122 R CB -0.683 29.638 30.300 0.036 0.000 0.866 122 R HN 0.090 nan 8.270 nan 0.000 0.447 123 L N 0.220 121.435 121.223 -0.014 0.000 1.924 123 L HA -0.243 4.210 4.340 0.188 0.000 0.222 123 L C 2.414 179.281 176.870 -0.006 0.000 1.081 123 L CA 2.370 57.203 54.840 -0.012 0.000 0.780 123 L CB -1.233 40.813 42.059 -0.022 0.000 0.891 123 L HN 0.108 nan 8.230 nan 0.000 0.434 124 T N -1.100 113.443 114.554 -0.018 0.000 2.946 124 T HA -0.151 4.312 4.350 0.188 0.000 0.271 124 T C 1.987 176.672 174.700 -0.025 0.000 1.104 124 T CA 1.226 63.320 62.100 -0.009 0.000 1.114 124 T CB -0.247 68.602 68.868 -0.032 0.000 0.867 124 T HN 0.238 nan 8.240 nan 0.000 0.513 125 L N 0.295 121.492 121.223 -0.044 0.000 1.961 125 L HA -0.045 4.407 4.340 0.188 0.000 0.210 125 L C 2.528 179.342 176.870 -0.094 0.000 1.072 125 L CA 0.973 55.781 54.840 -0.054 0.000 0.749 125 L CB -0.529 41.503 42.059 -0.046 0.000 0.889 125 L HN 0.263 nan 8.230 nan 0.000 0.432 126 L N -0.272 120.873 121.223 -0.130 0.000 2.191 126 L HA -0.201 4.252 4.340 0.188 0.000 0.212 126 L C 2.556 179.134 176.870 -0.487 0.000 1.103 126 L CA 1.435 56.098 54.840 -0.295 0.000 0.769 126 L CB -1.002 40.904 42.059 -0.255 0.000 0.908 126 L HN 0.283 nan 8.230 nan 0.000 0.438 127 I N -0.023 120.458 120.570 -0.148 0.000 2.202 127 I HA -0.135 4.147 4.170 0.188 0.000 0.242 127 I C 2.620 178.783 176.117 0.076 0.000 1.091 127 I CA 1.415 62.780 61.300 0.107 0.000 1.368 127 I CB -1.819 36.290 38.000 0.182 0.000 1.058 127 I HN 0.202 nan 8.210 nan 0.000 0.410 128 G N 0.591 109.399 108.800 0.013 0.000 2.470 128 G HA2 -0.159 3.913 3.960 0.188 0.000 0.220 128 G HA3 -0.159 3.913 3.960 0.188 0.000 0.220 128 G C 1.711 176.623 174.900 0.019 0.000 1.121 128 G CA 0.862 45.987 45.100 0.040 0.000 0.766 128 G HN 0.495 nan 8.290 nan 0.000 0.553 129 G N 0.569 109.309 108.800 -0.100 0.000 2.394 129 G HA2 -0.049 4.024 3.960 0.188 0.000 0.214 129 G HA3 -0.049 4.024 3.960 0.188 0.000 0.214 129 G C 1.491 176.403 174.900 0.020 0.000 1.176 129 G CA 0.692 45.731 45.100 -0.102 0.000 0.786 129 G HN 0.290 nan 8.290 nan 0.000 0.533 130 F N 1.084 121.109 119.950 0.126 0.000 2.043 130 F HA -0.130 4.510 4.527 0.188 0.000 0.297 130 F C 3.035 178.981 175.800 0.243 0.000 1.121 130 F CA 1.618 59.720 58.000 0.171 0.000 1.199 130 F CB -1.001 38.083 39.000 0.140 0.000 0.968 130 F HN 0.143 nan 8.300 nan 0.000 0.478 131 Q N -0.208 119.824 119.800 0.387 0.000 2.234 131 Q HA -0.195 4.258 4.340 0.188 0.000 0.206 131 Q C 2.413 178.560 176.000 0.245 0.000 0.980 131 Q CA 1.172 57.148 55.803 0.288 0.000 0.869 131 Q CB -0.452 28.398 28.738 0.186 0.000 0.912 131 Q HN 0.465 nan 8.270 nan 0.000 0.436 132 A N 0.723 123.653 122.820 0.184 0.000 1.834 132 A HA -0.221 4.212 4.320 0.188 0.000 0.216 132 A C 1.775 179.388 177.584 0.048 0.000 1.203 132 A CA 1.382 53.469 52.037 0.083 0.000 0.621 132 A CB -1.144 17.884 19.000 0.047 0.000 0.841 132 A HN 0.366 nan 8.150 nan 0.000 0.446 133 F N -1.467 118.454 119.950 -0.048 0.000 2.115 133 F HA -0.213 4.427 4.527 0.188 0.000 0.300 133 F C 2.075 177.734 175.800 -0.234 0.000 1.092 133 F CA 1.952 59.804 58.000 -0.246 0.000 1.245 133 F CB -0.377 38.510 39.000 -0.188 0.000 0.995 133 F HN 0.265 nan 8.300 nan 0.000 0.481 134 F N -0.207 119.871 119.950 0.212 0.000 2.014 134 F HA -0.228 4.412 4.527 0.188 0.000 0.295 134 F C 2.364 178.261 175.800 0.163 0.000 1.145 134 F CA 1.746 59.902 58.000 0.260 0.000 1.178 134 F CB -1.146 37.984 39.000 0.218 0.000 0.972 134 F HN -0.343 nan 8.300 nan 0.000 0.476 135 V N -0.540 119.570 119.914 0.328 0.000 2.317 135 V HA -0.367 3.865 4.120 0.188 0.000 0.251 135 V C 2.315 178.460 176.094 0.085 0.000 1.065 135 V CA 2.138 64.539 62.300 0.169 0.000 1.049 135 V CB -1.205 30.670 31.823 0.087 0.000 0.651 135 V HN 0.327 nan 8.190 nan 0.000 0.450 136 S N -0.528 115.163 115.700 -0.014 0.000 2.359 136 S HA -0.171 4.411 4.470 0.188 0.000 0.224 136 S C 1.698 176.288 174.600 -0.018 0.000 1.035 136 S CA 1.786 59.920 58.200 -0.110 0.000 1.018 136 S CB -0.526 62.488 63.200 -0.310 0.000 0.876 136 S HN 0.548 nan 8.310 nan 0.000 0.448 137 F N 2.003 121.959 119.950 0.011 0.000 1.993 137 F HA -0.232 4.408 4.527 0.188 0.000 0.297 137 F C 2.990 178.808 175.800 0.030 0.000 1.177 137 F CA 1.303 59.314 58.000 0.018 0.000 1.182 137 F CB -0.769 38.246 39.000 0.026 0.000 0.958 137 F HN 0.123 nan 8.300 nan 0.000 0.496 138 S N 0.622 116.508 115.700 0.309 0.000 2.378 138 S HA -0.264 4.319 4.470 0.188 0.000 0.229 138 S C 1.765 176.424 174.600 0.098 0.000 1.052 138 S CA 1.596 59.902 58.200 0.177 0.000 1.084 138 S CB -0.734 62.576 63.200 0.184 0.000 0.950 138 S HN 0.122 nan 8.310 nan 0.000 0.440 139 L N 1.713 122.981 121.223 0.075 0.000 1.944 139 L HA -0.167 4.286 4.340 0.188 0.000 0.218 139 L C 2.706 179.563 176.870 -0.021 0.000 1.075 139 L CA 2.133 56.980 54.840 0.010 0.000 0.767 139 L CB -1.397 40.650 42.059 -0.020 0.000 0.890 139 L HN 0.352 nan 8.230 nan 0.000 0.434 140 A N -1.554 121.248 122.820 -0.031 0.000 2.104 140 A HA -0.264 4.168 4.320 0.188 0.000 0.223 140 A C 2.261 179.815 177.584 -0.050 0.000 1.164 140 A CA 2.139 54.127 52.037 -0.083 0.000 0.659 140 A CB -0.494 18.472 19.000 -0.056 0.000 0.808 140 A HN 0.374 nan 8.150 nan 0.000 0.465 141 R N -1.874 118.626 120.500 -0.000 0.000 2.535 141 R HA 0.299 4.752 4.340 0.188 0.000 0.323 141 R C 0.063 176.361 176.300 -0.005 0.000 0.979 141 R CA 0.727 56.827 56.100 -0.001 0.000 1.120 141 R CB 0.537 30.852 30.300 0.024 0.000 1.306 141 R HN 0.234 nan 8.270 nan 0.000 0.540 142 S N -1.267 114.428 115.700 -0.008 0.000 3.088 142 S HA 0.284 4.867 4.470 0.188 0.000 0.249 142 S C -0.612 173.977 174.600 -0.018 0.000 0.877 142 S CA -0.590 57.605 58.200 -0.009 0.000 1.184 142 S CB 0.177 63.381 63.200 0.006 0.000 1.170 142 S HN 0.238 nan 8.310 nan 0.000 0.603 143 N N 2.529 121.210 118.700 -0.031 0.000 2.404 143 N HA 0.481 5.334 4.740 0.188 0.000 0.297 143 N C -2.729 172.755 175.510 -0.045 0.000 1.163 143 N CA -1.640 51.387 53.050 -0.038 0.000 0.864 143 N CB 1.501 39.963 38.487 -0.042 0.000 1.247 143 N HN 0.079 nan 8.380 nan 0.000 0.510 144 P HA 0.054 nan 4.420 nan 0.000 0.272 144 P C -0.612 176.660 177.300 -0.046 0.000 1.223 144 P CA 0.301 63.373 63.100 -0.046 0.000 0.784 144 P CB 0.523 32.191 31.700 -0.052 0.000 0.923 145 D N -0.052 120.324 120.400 -0.041 0.000 2.699 145 D HA -0.190 4.563 4.640 0.188 0.000 0.239 145 D C 0.738 177.010 176.300 -0.047 0.000 1.136 145 D CA 0.584 54.561 54.000 -0.037 0.000 0.668 145 D CB -1.097 39.683 40.800 -0.032 0.000 1.060 145 D HN 0.427 nan 8.370 nan 0.000 0.429 146 M N -0.046 119.523 119.600 -0.052 0.000 2.697 146 M HA -0.188 4.404 4.480 0.188 0.000 0.276 146 M C 1.699 177.954 176.300 -0.075 0.000 1.078 146 M CA 2.427 57.685 55.300 -0.070 0.000 1.079 146 M CB -0.014 32.545 32.600 -0.067 0.000 1.207 146 M HN 0.265 nan 8.290 nan 0.000 0.506 147 V N -0.432 119.445 119.914 -0.062 0.000 4.349 147 V HA -0.245 3.987 4.120 0.188 0.000 0.247 147 V C -0.117 175.927 176.094 -0.084 0.000 0.442 147 V CA 0.570 62.837 62.300 -0.054 0.000 0.865 147 V CB -3.286 28.514 31.823 -0.037 0.000 0.887 147 V HN 0.667 nan 8.190 nan 0.000 1.302 148 A N -0.083 122.662 122.820 -0.125 0.000 2.412 148 A HA 0.753 5.185 4.320 0.188 0.000 0.334 148 A C -1.039 176.445 177.584 -0.166 0.000 1.419 148 A CA -1.340 50.563 52.037 -0.223 0.000 0.930 148 A CB 0.185 18.993 19.000 -0.320 0.000 1.149 148 A HN 0.431 nan 8.150 nan 0.000 0.515 149 P HA 0.080 nan 4.420 nan 0.000 0.274 149 P C 1.050 178.360 177.300 0.017 0.000 1.224 149 P CA 0.747 63.846 63.100 -0.001 0.000 0.803 149 P CB 0.577 32.320 31.700 0.072 0.000 0.876 150 G N -0.761 108.066 108.800 0.045 0.000 3.863 150 G HA2 0.194 4.267 3.960 0.188 0.000 0.290 150 G HA3 0.194 4.267 3.960 0.188 0.000 0.290 150 G C -0.094 174.850 174.900 0.074 0.000 1.018 150 G CA -0.170 44.964 45.100 0.057 0.000 0.824 150 G HN 0.382 nan 8.290 nan 0.000 0.507 151 V N 2.098 122.066 119.914 0.090 0.000 1.935 151 V HA 0.065 4.297 4.120 0.188 0.000 0.262 151 V C 0.408 176.546 176.094 0.074 0.000 1.726 151 V CA -0.767 61.574 62.300 0.069 0.000 1.656 151 V CB -1.055 30.803 31.823 0.059 0.000 1.532 151 V HN 0.313 nan 8.190 nan 0.000 0.509 152 N N 2.013 120.759 118.700 0.077 0.000 2.423 152 N HA 0.038 4.891 4.740 0.188 0.000 0.275 152 N C 0.803 176.334 175.510 0.034 0.000 1.283 152 N CA 0.374 53.466 53.050 0.071 0.000 0.932 152 N CB 1.792 40.326 38.487 0.078 0.000 1.185 152 N HN 0.554 nan 8.380 nan 0.000 0.483 153 V N 1.348 121.266 119.914 0.007 0.000 3.103 153 V HA 0.209 4.441 4.120 0.188 0.000 0.229 153 V C 1.265 177.345 176.094 -0.024 0.000 1.304 153 V CA 0.051 62.345 62.300 -0.009 0.000 1.298 153 V CB 0.132 31.942 31.823 -0.022 0.000 1.093 153 V HN 0.407 nan 8.190 nan 0.000 0.489 154 L N 0.675 121.861 121.223 -0.063 0.000 2.910 154 L HA 0.486 4.938 4.340 0.188 0.000 0.252 154 L C -0.126 176.692 176.870 -0.087 0.000 1.195 154 L CA 0.184 54.978 54.840 -0.077 0.000 1.003 154 L CB 0.083 42.069 42.059 -0.121 0.000 1.328 154 L HN 0.560 nan 8.230 nan 0.000 0.540 155 Q N -0.941 118.831 119.800 -0.046 0.000 3.050 155 Q HA -0.252 4.200 4.340 0.188 0.000 0.074 155 Q C -0.027 175.917 176.000 -0.092 0.000 1.613 155 Q CA 0.417 56.209 55.803 -0.018 0.000 0.348 155 Q CB -0.715 28.015 28.738 -0.013 0.000 0.599 155 Q HN 0.221 nan 8.270 nan 0.000 0.321 156 F N 1.749 121.642 119.950 -0.094 0.000 2.773 156 F HA -0.061 4.578 4.527 0.187 0.000 0.299 156 F C 1.820 177.479 175.800 -0.236 0.000 1.204 156 F CA 1.664 59.588 58.000 -0.126 0.000 1.454 156 F CB 0.422 39.374 39.000 -0.081 0.000 1.117 156 F HN 0.530 nan 8.300 nan 0.000 0.590 157 T N -2.476 111.951 114.554 -0.212 0.000 3.033 157 T HA 0.007 4.470 4.350 0.188 0.000 0.248 157 T C 2.095 176.343 174.700 -0.752 0.000 1.040 157 T CA 0.804 62.530 62.100 -0.625 0.000 1.133 157 T CB -0.245 68.007 68.868 -1.028 0.000 0.895 157 T HN 0.018 nan 8.240 nan 0.000 0.465 158 V N 1.424 121.036 119.914 -0.504 0.000 2.951 158 V HA 0.082 4.315 4.120 0.188 0.000 0.255 158 V C 2.232 178.170 176.094 -0.259 0.000 1.088 158 V CA 0.721 62.811 62.300 -0.350 0.000 1.109 158 V CB -0.433 31.308 31.823 -0.138 0.000 0.724 158 V HN 0.252 nan 8.190 nan 0.000 0.471 159 L N -0.204 120.848 121.223 -0.285 0.000 2.072 159 L HA -0.033 4.419 4.340 0.188 0.000 0.205 159 L C 2.574 179.321 176.870 -0.206 0.000 1.079 159 L CA 2.078 56.737 54.840 -0.301 0.000 0.752 159 L CB -0.497 41.211 42.059 -0.585 0.000 0.906 159 L HN 0.284 nan 8.230 nan 0.000 0.436 160 S N -1.769 113.829 115.700 -0.170 0.000 2.371 160 S HA -0.170 4.412 4.470 0.188 0.000 0.224 160 S C 1.904 176.407 174.600 -0.160 0.000 1.029 160 S CA 1.612 59.743 58.200 -0.116 0.000 0.978 160 S CB -0.313 62.820 63.200 -0.111 0.000 0.833 160 S HN 0.581 nan 8.310 nan 0.000 0.466 161 T N 2.389 116.798 114.554 -0.241 0.000 2.778 161 T HA -0.123 4.340 4.350 0.188 0.000 0.269 161 T C 1.681 176.332 174.700 -0.083 0.000 1.050 161 T CA 1.602 63.598 62.100 -0.174 0.000 1.137 161 T CB -0.279 68.466 68.868 -0.206 0.000 0.860 161 T HN 0.406 nan 8.240 nan 0.000 0.468 162 M N 0.498 120.044 119.600 -0.091 0.000 2.074 162 M HA -0.064 4.529 4.480 0.188 0.000 0.259 162 M C 2.662 178.960 176.300 -0.003 0.000 1.079 162 M CA 1.399 56.671 55.300 -0.046 0.000 1.119 162 M CB -0.534 32.025 32.600 -0.070 0.000 1.297 162 M HN 0.127 nan 8.290 nan 0.000 0.416 163 S N -0.319 115.379 115.700 -0.004 0.000 2.537 163 S HA -0.070 4.513 4.470 0.188 0.000 0.240 163 S C 1.642 176.297 174.600 0.092 0.000 0.981 163 S CA 0.982 59.227 58.200 0.075 0.000 0.948 163 S CB -0.131 63.108 63.200 0.065 0.000 0.759 163 S HN 0.304 nan 8.310 nan 0.000 0.531 164 M N -0.548 119.057 119.600 0.009 0.000 2.398 164 M HA 0.116 4.709 4.480 0.188 0.000 0.261 164 M C 1.679 178.027 176.300 0.080 0.000 1.125 164 M CA 0.774 56.081 55.300 0.011 0.000 1.183 164 M CB -0.242 32.329 32.600 -0.049 0.000 1.322 164 M HN 0.268 nan 8.290 nan 0.000 0.467 165 L N 0.420 121.673 121.223 0.050 0.000 2.005 165 L HA -0.038 4.415 4.340 0.188 0.000 0.207 165 L C 2.728 179.654 176.870 0.093 0.000 1.072 165 L CA 2.090 56.963 54.840 0.055 0.000 0.744 165 L CB -1.292 40.783 42.059 0.026 0.000 0.895 165 L HN 0.254 nan 8.230 nan 0.000 0.433 166 A N -0.515 122.362 122.820 0.094 0.000 1.933 166 A HA -0.077 4.355 4.320 0.188 0.000 0.218 166 A C 2.408 180.119 177.584 0.212 0.000 1.175 166 A CA 1.601 53.708 52.037 0.116 0.000 0.628 166 A CB -1.360 17.684 19.000 0.073 0.000 0.814 166 A HN 0.442 nan 8.150 nan 0.000 0.444 167 G N -1.028 107.946 108.800 0.291 0.000 2.418 167 G HA2 -0.162 3.911 3.960 0.188 0.000 0.217 167 G HA3 -0.162 3.911 3.960 0.188 0.000 0.217 167 G C 1.551 176.730 174.900 0.465 0.000 1.158 167 G CA 1.611 47.044 45.100 0.555 0.000 0.771 167 G HN 0.419 nan 8.290 nan 0.000 0.545 168 T N 1.532 116.253 114.554 0.277 0.000 2.759 168 T HA -0.135 4.328 4.350 0.188 0.000 0.269 168 T C 2.536 177.304 174.700 0.115 0.000 1.042 168 T CA 1.319 63.518 62.100 0.166 0.000 1.140 168 T CB -0.173 68.755 68.868 0.100 0.000 0.864 168 T HN 0.045 nan 8.240 nan 0.000 0.455 169 M N 1.137 120.831 119.600 0.157 0.000 2.067 169 M HA 0.047 4.640 4.480 0.188 0.000 0.260 169 M C 2.246 178.669 176.300 0.205 0.000 1.069 169 M CA 1.393 56.800 55.300 0.178 0.000 1.117 169 M CB -1.606 31.108 32.600 0.190 0.000 1.334 169 M HN 0.465 nan 8.290 nan 0.000 0.407 170 F N 0.508 120.498 119.950 0.066 0.000 2.161 170 F HA -0.201 4.438 4.527 0.188 0.000 0.300 170 F C 1.897 177.719 175.800 0.037 0.000 1.089 170 F CA 1.339 59.340 58.000 0.002 0.000 1.282 170 F CB -0.726 38.210 39.000 -0.107 0.000 1.010 170 F HN 0.055 nan 8.300 nan 0.000 0.485 171 L N 0.014 120.665 121.223 -0.953 0.000 2.131 171 L HA -0.048 4.405 4.340 0.188 0.000 0.206 171 L C 2.245 179.060 176.870 -0.092 0.000 1.087 171 L CA 1.290 55.635 54.840 -0.824 0.000 0.767 171 L CB -1.055 40.658 42.059 -0.576 0.000 0.917 171 L HN 0.317 nan 8.230 nan 0.000 0.441 172 L N -1.126 120.105 121.223 0.013 0.000 1.976 172 L HA -0.244 4.209 4.340 0.188 0.000 0.209 172 L C 2.368 179.298 176.870 0.099 0.000 1.071 172 L CA 1.800 56.657 54.840 0.030 0.000 0.746 172 L CB -1.198 40.837 42.059 -0.040 0.000 0.890 172 L HN 0.384 nan 8.230 nan 0.000 0.432 173 W N -0.088 121.188 121.300 -0.039 0.000 2.318 173 W HA -0.302 4.470 4.660 0.187 0.000 0.313 173 W C 2.430 178.950 176.519 0.002 0.000 1.221 173 W CA 2.059 59.400 57.345 -0.008 0.000 1.266 173 W CB -0.552 28.917 29.460 0.015 0.000 1.150 173 W HN 0.254 nan 8.180 nan 0.000 0.496 174 L N 1.578 122.974 121.223 0.288 0.000 2.017 174 L HA -0.022 4.430 4.340 0.188 0.000 0.208 174 L C 2.625 179.587 176.870 0.154 0.000 1.073 174 L CA 3.001 57.956 54.840 0.192 0.000 0.745 174 L CB -1.520 40.550 42.059 0.019 0.000 0.894 174 L HN -0.008 nan 8.230 nan 0.000 0.432 175 G N -0.818 108.074 108.800 0.154 0.000 2.553 175 G HA2 -0.307 3.766 3.960 0.188 0.000 0.218 175 G HA3 -0.307 3.766 3.960 0.188 0.000 0.218 175 G C 1.402 176.365 174.900 0.106 0.000 1.195 175 G CA 0.908 46.124 45.100 0.193 0.000 0.779 175 G HN 0.493 nan 8.290 nan 0.000 0.577 176 E N 0.531 120.758 120.200 0.045 0.000 2.065 176 E HA -0.201 4.261 4.350 0.188 0.000 0.201 176 E C 2.776 179.369 176.600 -0.012 0.000 1.016 176 E CA 1.299 57.681 56.400 -0.030 0.000 0.818 176 E CB -0.293 29.321 29.700 -0.144 0.000 0.749 176 E HN 0.212 nan 8.360 nan 0.000 0.453 177 R N 0.497 121.012 120.500 0.025 0.000 2.091 177 R HA -0.085 4.368 4.340 0.188 0.000 0.238 177 R C 2.371 178.705 176.300 0.056 0.000 1.136 177 R CA 0.795 56.932 56.100 0.062 0.000 0.959 177 R CB -0.517 29.872 30.300 0.147 0.000 0.856 177 R HN 0.221 nan 8.270 nan 0.000 0.437 178 I N 0.525 121.138 120.570 0.072 0.000 2.361 178 I HA -0.183 4.100 4.170 0.188 0.000 0.251 178 I C 1.110 177.186 176.117 -0.068 0.000 1.133 178 I CA 1.560 62.881 61.300 0.036 0.000 1.413 178 I CB -1.296 36.753 38.000 0.081 0.000 1.073 178 I HN 0.143 nan 8.210 nan 0.000 0.424 179 T N -0.004 114.532 114.554 -0.031 0.000 3.194 179 T HA -0.035 4.427 4.350 0.188 0.000 0.251 179 T C 1.515 176.176 174.700 -0.065 0.000 1.132 179 T CA 0.297 62.366 62.100 -0.052 0.000 1.028 179 T CB -0.102 68.757 68.868 -0.015 0.000 0.976 179 T HN 0.431 nan 8.240 nan 0.000 0.535 180 E N 0.327 120.490 120.200 -0.063 0.000 2.473 180 E HA 0.084 4.547 4.350 0.188 0.000 0.204 180 E C 1.050 177.616 176.600 -0.056 0.000 0.994 180 E CA 0.352 56.728 56.400 -0.040 0.000 0.945 180 E CB 0.328 30.026 29.700 -0.004 0.000 0.990 180 E HN 0.206 nan 8.360 nan 0.000 0.493 181 K N -1.967 118.333 120.400 -0.167 0.000 2.598 181 K HA 0.246 4.679 4.320 0.188 0.000 0.214 181 K C 0.739 176.822 176.600 -0.862 0.000 1.575 181 K CA 0.514 56.644 56.287 -0.263 0.000 1.042 181 K CB 1.270 33.769 32.500 -0.003 0.000 1.338 181 K HN 0.075 nan 8.250 nan 0.000 0.590 182 G N 0.232 108.478 108.800 -0.924 0.000 2.474 182 G HA2 0.548 4.621 3.960 0.188 0.000 0.205 182 G HA3 0.548 4.621 3.960 0.188 0.000 0.205 182 G C -0.955 173.723 174.900 -0.369 0.000 1.934 182 G CA 0.339 44.830 45.100 -1.015 0.000 0.713 182 G HN 0.048 nan 8.290 nan 0.000 0.773 183 I N -1.374 119.064 120.570 -0.219 0.000 2.763 183 I HA 0.521 4.804 4.170 0.188 0.000 0.292 183 I C 0.834 176.936 176.117 -0.024 0.000 1.610 183 I CA -0.011 61.237 61.300 -0.087 0.000 1.002 183 I CB 1.211 39.181 38.000 -0.049 0.000 1.416 183 I HN 0.419 nan 8.210 nan 0.000 0.479 184 G N 3.450 112.264 108.800 0.022 0.000 2.586 184 G HA2 -0.177 3.896 3.960 0.188 0.000 0.215 184 G HA3 -0.177 3.896 3.960 0.188 0.000 0.215 184 G C 0.786 175.737 174.900 0.085 0.000 1.128 184 G CA 0.803 45.960 45.100 0.096 0.000 0.774 184 G HN 0.640 nan 8.290 nan 0.000 0.543 185 N N 0.083 118.801 118.700 0.030 0.000 2.184 185 N HA 0.040 4.892 4.740 0.188 0.000 0.206 185 N C 2.144 177.630 175.510 -0.041 0.000 1.151 185 N CA 0.633 53.682 53.050 -0.002 0.000 0.878 185 N CB 0.244 38.766 38.487 0.059 0.000 1.014 185 N HN 0.180 nan 8.380 nan 0.000 0.512 186 G N 0.993 109.776 108.800 -0.029 0.000 2.443 186 G HA2 -0.148 3.924 3.960 0.188 0.000 0.219 186 G HA3 -0.148 3.924 3.960 0.188 0.000 0.219 186 G C 1.467 176.317 174.900 -0.083 0.000 1.131 186 G CA 0.801 45.888 45.100 -0.021 0.000 0.775 186 G HN 0.366 nan 8.290 nan 0.000 0.547 187 I N -0.605 119.915 120.570 -0.083 0.000 2.353 187 I HA 0.058 4.340 4.170 0.188 0.000 0.248 187 I C 2.597 178.527 176.117 -0.311 0.000 1.119 187 I CA 1.384 62.647 61.300 -0.062 0.000 1.417 187 I CB -0.775 37.282 38.000 0.095 0.000 1.078 187 I HN -0.055 nan 8.210 nan 0.000 0.421 188 S N 0.792 116.260 115.700 -0.386 0.000 2.371 188 S HA -0.032 4.551 4.470 0.188 0.000 0.224 188 S C 2.009 175.885 174.600 -1.207 0.000 1.029 188 S CA 1.265 59.036 58.200 -0.715 0.000 0.978 188 S CB -0.525 62.416 63.200 -0.431 0.000 0.833 188 S HN 0.493 nan 8.310 nan 0.000 0.466 189 I N 1.776 122.017 120.570 -0.549 0.000 2.530 189 I HA -0.078 4.204 4.170 0.188 0.000 0.257 189 I C 1.804 177.736 176.117 -0.308 0.000 1.179 189 I CA 0.911 62.076 61.300 -0.225 0.000 1.440 189 I CB -0.306 37.712 38.000 0.030 0.000 1.087 189 I HN 0.279 nan 8.210 nan 0.000 0.440 190 L N -0.486 120.463 121.223 -0.457 0.000 2.141 190 L HA -0.138 4.315 4.340 0.188 0.000 0.209 190 L C 2.334 178.907 176.870 -0.495 0.000 1.094 190 L CA 1.325 55.863 54.840 -0.503 0.000 0.763 190 L CB -0.164 41.366 42.059 -0.881 0.000 0.908 190 L HN 0.210 nan 8.230 nan 0.000 0.437 191 I N -1.127 119.083 120.570 -0.600 0.000 2.233 191 I HA -0.285 3.998 4.170 0.188 0.000 0.243 191 I C 2.130 178.173 176.117 -0.125 0.000 1.093 191 I CA 1.407 62.507 61.300 -0.333 0.000 1.380 191 I CB -0.454 37.357 38.000 -0.315 0.000 1.067 191 I HN 0.117 nan 8.210 nan 0.000 0.413 192 F N 1.139 121.074 119.950 -0.025 0.000 2.134 192 F HA -0.196 4.443 4.527 0.187 0.000 0.299 192 F C 2.762 178.553 175.800 -0.014 0.000 1.097 192 F CA 0.602 58.586 58.000 -0.026 0.000 1.264 192 F CB -0.715 38.255 39.000 -0.049 0.000 1.001 192 F HN 0.017 nan 8.300 nan 0.000 0.479 193 A N 1.087 123.974 122.820 0.110 0.000 1.873 193 A HA -0.169 4.264 4.320 0.188 0.000 0.218 193 A C 2.496 180.123 177.584 0.072 0.000 1.193 193 A CA 2.155 54.234 52.037 0.070 0.000 0.629 193 A CB -1.667 17.335 19.000 0.003 0.000 0.826 193 A HN 0.418 nan 8.150 nan 0.000 0.447 194 G N -0.128 108.697 108.800 0.041 0.000 2.433 194 G HA2 -0.200 3.872 3.960 0.188 0.000 0.216 194 G HA3 -0.200 3.872 3.960 0.188 0.000 0.216 194 G C 1.550 176.529 174.900 0.131 0.000 1.186 194 G CA 1.189 46.334 45.100 0.075 0.000 0.779 194 G HN 0.499 nan 8.290 nan 0.000 0.543 195 I N 0.629 121.296 120.570 0.163 0.000 2.127 195 I HA -0.162 4.120 4.170 0.188 0.000 0.241 195 I C 2.536 178.754 176.117 0.168 0.000 1.075 195 I CA 0.734 62.153 61.300 0.198 0.000 1.334 195 I CB -0.395 37.726 38.000 0.201 0.000 1.040 195 I HN -0.001 nan 8.210 nan 0.000 0.405 196 V N 0.948 120.939 119.914 0.129 0.000 3.383 196 V HA -0.084 4.149 4.120 0.188 0.000 0.272 196 V C 1.964 178.150 176.094 0.154 0.000 1.181 196 V CA 1.388 63.759 62.300 0.118 0.000 1.171 196 V CB -0.990 30.892 31.823 0.097 0.000 0.800 196 V HN 0.504 nan 8.190 nan 0.000 0.515 197 A N -0.291 122.614 122.820 0.142 0.000 2.324 197 A HA 0.202 4.635 4.320 0.188 0.000 0.220 197 A C 2.229 179.877 177.584 0.108 0.000 1.209 197 A CA -0.019 52.083 52.037 0.108 0.000 0.918 197 A CB 0.039 19.090 19.000 0.086 0.000 0.959 197 A HN 0.427 nan 8.150 nan 0.000 0.507 198 R N -1.675 118.925 120.500 0.167 0.000 2.100 198 R HA 0.036 4.488 4.340 0.188 0.000 0.220 198 R C 1.420 177.806 176.300 0.144 0.000 1.091 198 R CA 1.283 57.481 56.100 0.163 0.000 0.986 198 R CB -0.306 30.128 30.300 0.223 0.000 0.888 198 R HN 0.523 nan 8.270 nan 0.000 0.444 199 Y N 0.935 121.259 120.300 0.040 0.000 2.395 199 Y HA -0.005 4.657 4.550 0.187 0.000 0.293 199 Y C -0.686 175.164 175.900 -0.082 0.000 1.123 199 Y CA 0.314 58.423 58.100 0.014 0.000 1.227 199 Y CB -0.506 37.974 38.460 0.033 0.000 1.012 199 Y HN 0.101 nan 8.280 nan 0.000 0.552 200 P HA 0.014 nan 4.420 nan 0.000 0.245 200 P C 0.677 177.804 177.300 -0.287 0.000 1.206 200 P CA 1.070 64.037 63.100 -0.222 0.000 0.781 200 P CB 0.166 31.714 31.700 -0.254 0.000 0.994 201 S N -1.913 113.703 115.700 -0.139 0.000 2.614 201 S HA 0.104 4.687 4.470 0.188 0.000 0.230 201 S C -0.235 174.381 174.600 0.028 0.000 0.952 201 S CA -0.761 57.397 58.200 -0.071 0.000 0.949 201 S CB -1.149 62.046 63.200 -0.008 0.000 0.786 201 S HN -0.026 nan 8.310 nan 0.000 0.478 202 Y N -0.009 120.247 120.300 -0.074 0.000 2.947 202 Y HA -0.194 4.469 4.550 0.188 0.000 0.124 202 Y C 0.528 176.376 175.900 -0.087 0.000 1.908 202 Y CA 0.144 58.194 58.100 -0.083 0.000 0.975 202 Y CB -1.881 36.539 38.460 -0.067 0.000 1.591 202 Y HN 0.541 nan 8.280 nan 0.000 0.340 203 I N 0.265 120.830 120.570 -0.008 0.000 4.032 203 I HA 0.190 4.473 4.170 0.188 0.000 0.313 203 I C 1.301 177.370 176.117 -0.081 0.000 1.272 203 I CA 0.371 61.630 61.300 -0.067 0.000 1.307 203 I CB 0.512 38.420 38.000 -0.153 0.000 1.155 203 I HN 0.376 nan 8.210 nan 0.000 0.431 204 R N 0.984 121.412 120.500 -0.119 0.000 2.429 204 R HA 0.157 4.609 4.340 0.188 0.000 0.189 204 R C -1.134 175.204 176.300 0.064 0.000 1.106 204 R CA -0.027 56.090 56.100 0.029 0.000 1.138 204 R CB -0.613 29.703 30.300 0.025 0.000 1.323 204 R HN 0.139 nan 8.270 nan 0.000 0.756 205 Q N 0.155 119.955 119.800 -0.001 0.000 3.484 205 Q HA 0.694 5.146 4.340 0.188 0.000 0.255 205 Q C -0.960 175.036 176.000 -0.008 0.000 0.909 205 Q CA 0.491 56.220 55.803 -0.123 0.000 0.774 205 Q CB 1.339 30.052 28.738 -0.041 0.000 1.431 205 Q HN 0.309 nan 8.270 nan 0.000 0.423 206 A N 1.227 123.952 122.820 -0.159 0.000 2.431 206 A HA 0.136 4.569 4.320 0.188 0.000 0.221 206 A C -0.112 177.444 177.584 -0.048 0.000 1.291 206 A CA 0.225 52.257 52.037 -0.008 0.000 1.135 206 A CB -0.510 18.502 19.000 0.019 0.000 1.095 206 A HN 0.520 nan 8.150 nan 0.000 0.461 207 Y N -1.094 119.266 120.300 0.099 0.000 2.448 207 Y HA 0.712 5.375 4.550 0.188 0.000 0.289 207 Y C 0.244 176.191 175.900 0.078 0.000 1.114 207 Y CA -0.449 57.696 58.100 0.076 0.000 1.235 207 Y CB -0.080 38.429 38.460 0.082 0.000 1.045 207 Y HN 0.091 nan 8.280 nan 0.000 0.554 208 L N 0.533 121.776 121.223 0.032 0.000 2.436 208 L HA 0.665 5.118 4.340 0.188 0.000 0.268 208 L C 0.347 177.223 176.870 0.009 0.000 0.974 208 L CA -0.339 54.574 54.840 0.120 0.000 0.826 208 L CB 2.126 44.347 42.059 0.270 0.000 1.291 208 L HN 0.510 nan 8.230 nan 0.000 0.406 209 G N 2.107 110.932 108.800 0.040 0.000 2.481 209 G HA2 0.292 4.365 3.960 0.188 0.000 0.230 209 G HA3 0.292 4.365 3.960 0.188 0.000 0.230 209 G C 0.102 175.018 174.900 0.026 0.000 1.210 209 G CA -0.110 45.009 45.100 0.032 0.000 0.936 209 G HN 1.725 nan 8.290 nan 0.000 0.583 210 G N -1.877 106.940 108.800 0.028 0.000 2.722 210 G HA2 0.333 4.406 3.960 0.188 0.000 0.686 210 G HA3 0.333 4.406 3.960 0.188 0.000 0.686 210 G C 0.459 175.384 174.900 0.042 0.000 1.282 210 G CA 0.213 45.344 45.100 0.052 0.000 0.817 210 G HN 2.406 nan 8.290 nan 0.000 0.605 211 L N -0.297 120.952 121.223 0.043 0.000 3.634 211 L HA -0.203 4.250 4.340 0.188 0.000 0.423 211 L C 0.644 177.524 176.870 0.016 0.000 1.253 211 L CA 1.013 55.868 54.840 0.026 0.000 0.885 211 L CB -1.144 40.930 42.059 0.025 0.000 1.789 211 L HN 0.782 nan 8.230 nan 0.000 0.904 212 N N -0.094 118.611 118.700 0.009 0.000 2.471 212 N HA 0.216 5.069 4.740 0.188 0.000 0.264 212 N C 0.375 175.873 175.510 -0.020 0.000 1.493 212 N CA -0.267 52.786 53.050 0.005 0.000 0.932 212 N CB 0.388 38.893 38.487 0.029 0.000 1.405 212 N HN 0.274 nan 8.380 nan 0.000 0.505 213 L N 1.000 122.203 121.223 -0.034 0.000 3.062 213 L HA 0.112 4.565 4.340 0.188 0.000 0.264 213 L C 1.731 178.537 176.870 -0.106 0.000 1.242 213 L CA 0.325 55.139 54.840 -0.043 0.000 1.072 213 L CB -0.599 41.428 42.059 -0.052 0.000 1.420 213 L HN 0.163 nan 8.230 nan 0.000 0.412 214 L N -0.630 120.458 121.223 -0.225 0.000 2.156 214 L HA -0.114 4.339 4.340 0.188 0.000 0.208 214 L C 2.349 178.725 176.870 -0.823 0.000 1.095 214 L CA 0.851 55.321 54.840 -0.616 0.000 0.770 214 L CB -0.278 41.368 42.059 -0.687 0.000 0.914 214 L HN 0.414 nan 8.230 nan 0.000 0.439 215 E N -0.439 119.576 120.200 -0.307 0.000 2.219 215 E HA -0.294 4.169 4.350 0.188 0.000 0.198 215 E C 1.866 178.486 176.600 0.033 0.000 0.998 215 E CA 1.434 57.819 56.400 -0.024 0.000 0.818 215 E CB -0.146 29.615 29.700 0.102 0.000 0.741 215 E HN 0.634 nan 8.360 nan 0.000 0.477 216 W N 0.938 122.137 121.300 -0.169 0.000 2.441 216 W HA -0.081 4.691 4.660 0.187 0.000 0.302 216 W C 1.765 178.223 176.519 -0.101 0.000 1.191 216 W CA 0.841 58.120 57.345 -0.110 0.000 1.327 216 W CB -0.039 29.355 29.460 -0.110 0.000 1.128 216 W HN -0.012 nan 8.180 nan 0.000 0.522 217 I N -0.231 120.300 120.570 -0.064 0.000 2.315 217 I HA -0.322 3.960 4.170 0.188 0.000 0.248 217 I C 2.372 178.473 176.117 -0.026 0.000 1.117 217 I CA 1.369 62.607 61.300 -0.102 0.000 1.404 217 I CB -0.884 37.046 38.000 -0.117 0.000 1.071 217 I HN -0.133 nan 8.210 nan 0.000 0.419 218 F N 0.592 120.530 119.950 -0.020 0.000 2.146 218 F HA -0.202 4.438 4.527 0.187 0.000 0.298 218 F C 2.450 178.205 175.800 -0.076 0.000 1.096 218 F CA 0.627 58.611 58.000 -0.027 0.000 1.275 218 F CB -0.305 38.700 39.000 0.008 0.000 1.008 218 F HN -0.024 nan 8.300 nan 0.000 0.480 219 L N 0.282 121.529 121.223 0.039 0.000 2.079 219 L HA -0.274 4.179 4.340 0.188 0.000 0.210 219 L C 2.319 179.089 176.870 -0.167 0.000 1.081 219 L CA 1.298 56.072 54.840 -0.111 0.000 0.752 219 L CB -0.586 41.297 42.059 -0.294 0.000 0.896 219 L HN 0.207 nan 8.230 nan 0.000 0.433 220 I N -0.269 120.171 120.570 -0.216 0.000 2.208 220 I HA -0.317 3.966 4.170 0.188 0.000 0.245 220 I C 2.761 178.837 176.117 -0.069 0.000 1.097 220 I CA 1.210 62.403 61.300 -0.180 0.000 1.363 220 I CB -0.525 37.379 38.000 -0.159 0.000 1.051 220 I HN 0.224 nan 8.210 nan 0.000 0.413 221 A N 0.511 123.327 122.820 -0.006 0.000 1.978 221 A HA -0.148 4.285 4.320 0.188 0.000 0.220 221 A C 2.382 179.966 177.584 -0.000 0.000 1.170 221 A CA 1.793 53.839 52.037 0.014 0.000 0.636 221 A CB -0.870 18.160 19.000 0.050 0.000 0.810 221 A HN 0.296 nan 8.150 nan 0.000 0.448 222 V N -0.324 119.587 119.914 -0.006 0.000 2.427 222 V HA -0.201 4.031 4.120 0.188 0.000 0.248 222 V C 2.971 179.060 176.094 -0.009 0.000 1.051 222 V CA 1.642 63.943 62.300 0.002 0.000 1.048 222 V CB -1.403 30.415 31.823 -0.009 0.000 0.666 222 V HN 0.601 nan 8.190 nan 0.000 0.456 223 A N 0.433 123.227 122.820 -0.043 0.000 1.883 223 A HA -0.194 4.239 4.320 0.188 0.000 0.217 223 A C 2.149 179.729 177.584 -0.006 0.000 1.186 223 A CA 2.037 54.049 52.037 -0.042 0.000 0.624 223 A CB -0.641 18.315 19.000 -0.073 0.000 0.822 223 A HN 0.432 nan 8.150 nan 0.000 0.444 224 L N -0.094 121.126 121.223 -0.005 0.000 2.013 224 L HA -0.220 4.233 4.340 0.188 0.000 0.212 224 L C 2.445 179.323 176.870 0.014 0.000 1.073 224 L CA 1.778 56.623 54.840 0.009 0.000 0.753 224 L CB -0.671 41.381 42.059 -0.012 0.000 0.890 224 L HN 0.431 nan 8.230 nan 0.000 0.432 225 I N -1.212 119.363 120.570 0.009 0.000 2.118 225 I HA -0.381 3.901 4.170 0.188 0.000 0.241 225 I C 2.386 178.555 176.117 0.086 0.000 1.070 225 I CA 1.831 63.163 61.300 0.052 0.000 1.327 225 I CB -0.956 37.134 38.000 0.150 0.000 1.034 225 I HN 0.291 nan 8.210 nan 0.000 0.405 226 T N 1.627 116.225 114.554 0.074 0.000 2.624 226 T HA -0.224 4.238 4.350 0.188 0.000 0.268 226 T C 1.884 176.628 174.700 0.072 0.000 1.041 226 T CA 1.926 64.066 62.100 0.066 0.000 1.159 226 T CB -0.499 68.385 68.868 0.027 0.000 0.863 226 T HN 0.291 nan 8.240 nan 0.000 0.434 227 I N -0.085 120.531 120.570 0.078 0.000 2.248 227 I HA -0.187 4.096 4.170 0.188 0.000 0.248 227 I C 2.154 178.334 176.117 0.104 0.000 1.107 227 I CA 1.345 62.694 61.300 0.082 0.000 1.373 227 I CB -0.545 37.508 38.000 0.089 0.000 1.055 227 I HN 0.112 nan 8.210 nan 0.000 0.418 228 F N 1.725 121.610 119.950 -0.108 0.000 2.091 228 F HA -0.184 4.456 4.527 0.188 0.000 0.299 228 F C 2.566 178.264 175.800 -0.171 0.000 1.103 228 F CA 1.709 59.593 58.000 -0.194 0.000 1.228 228 F CB -1.239 37.530 39.000 -0.386 0.000 0.984 228 F HN 0.041 nan 8.300 nan 0.000 0.477 229 G N 0.224 109.046 108.800 0.037 0.000 2.529 229 G HA2 -0.324 3.748 3.960 0.188 0.000 0.219 229 G HA3 -0.324 3.748 3.960 0.188 0.000 0.219 229 G C 1.697 176.594 174.900 -0.006 0.000 1.177 229 G CA 1.362 46.476 45.100 0.024 0.000 0.773 229 G HN 0.244 nan 8.290 nan 0.000 0.573 230 I N 1.577 122.143 120.570 -0.006 0.000 2.065 230 I HA -0.253 4.030 4.170 0.188 0.000 0.236 230 I C 2.630 178.723 176.117 -0.040 0.000 1.028 230 I CA 1.227 62.519 61.300 -0.014 0.000 1.299 230 I CB -0.544 37.452 38.000 -0.008 0.000 1.015 230 I HN 0.190 nan 8.210 nan 0.000 0.396 231 I N 2.008 122.527 120.570 -0.085 0.000 3.102 231 I HA -0.181 4.102 4.170 0.188 0.000 0.278 231 I C 0.984 177.059 176.117 -0.069 0.000 1.316 231 I CA -0.175 61.072 61.300 -0.087 0.000 1.425 231 I CB -0.861 37.059 38.000 -0.134 0.000 1.073 231 I HN 0.219 nan 8.210 nan 0.000 0.503 232 L N -0.607 120.583 121.223 -0.055 0.000 6.452 232 L HA -0.261 4.192 4.340 0.188 0.000 0.079 232 L C 1.002 177.857 176.870 -0.025 0.000 1.427 232 L CA 0.957 55.786 54.840 -0.017 0.000 1.832 232 L CB -1.516 40.569 42.059 0.044 0.000 2.515 232 L HN 0.051 nan 8.230 nan 0.000 0.986 233 V N -0.711 119.211 119.914 0.012 0.000 3.226 233 V HA 0.097 4.329 4.120 0.188 0.000 0.385 233 V C 1.180 177.288 176.094 0.024 0.000 1.268 233 V CA 0.350 62.656 62.300 0.011 0.000 1.443 233 V CB -1.524 30.319 31.823 0.032 0.000 1.290 233 V HN 0.784 nan 8.190 nan 0.000 0.490 234 Q N 0.879 120.684 119.800 0.008 0.000 2.385 234 Q HA 0.140 4.593 4.340 0.188 0.000 0.273 234 Q C -0.027 175.986 176.000 0.023 0.000 1.281 234 Q CA 0.876 56.686 55.803 0.013 0.000 0.952 234 Q CB 0.136 28.872 28.738 -0.003 0.000 1.419 234 Q HN 0.679 nan 8.270 nan 0.000 0.472 235 Q N 1.936 121.763 119.800 0.044 0.000 2.462 235 Q HA 0.763 5.216 4.340 0.188 0.000 0.285 235 Q C -1.925 174.117 176.000 0.070 0.000 1.035 235 Q CA -0.145 55.692 55.803 0.057 0.000 0.799 235 Q CB 2.202 30.991 28.738 0.086 0.000 1.452 235 Q HN 0.699 nan 8.270 nan 0.000 0.404 236 A N 1.616 124.471 122.820 0.059 0.000 3.201 236 A HA 0.675 5.108 4.320 0.188 0.000 0.303 236 A C -0.412 177.215 177.584 0.072 0.000 1.173 236 A CA 0.020 52.101 52.037 0.074 0.000 0.621 236 A CB 0.706 19.734 19.000 0.048 0.000 1.468 236 A HN 0.789 nan 8.150 nan 0.000 0.632 237 E N 0.143 120.386 120.200 0.072 0.000 3.700 237 E HA 0.502 4.965 4.350 0.188 0.000 0.357 237 E C 0.369 176.985 176.600 0.027 0.000 0.577 237 E CA 0.156 56.596 56.400 0.067 0.000 1.888 237 E CB 0.012 29.761 29.700 0.082 0.000 2.230 237 E HN 0.917 nan 8.360 nan 0.000 0.479 238 R N -0.784 119.729 120.500 0.021 0.000 3.217 238 R HA 0.400 4.853 4.340 0.188 0.000 0.261 238 R C -0.828 175.476 176.300 0.007 0.000 1.028 238 R CA -0.753 55.353 56.100 0.011 0.000 0.895 238 R CB 0.684 30.986 30.300 0.003 0.000 1.487 238 R HN 0.254 nan 8.270 nan 0.000 0.419 239 R N -0.352 120.152 120.500 0.007 0.000 1.466 239 R HA -0.184 4.268 4.340 0.188 0.000 0.485 239 R C -0.504 175.796 176.300 0.001 0.000 1.341 239 R CA 1.233 57.337 56.100 0.006 0.000 1.448 239 R CB -1.391 28.909 30.300 -0.001 0.000 3.640 239 R HN 0.672 nan 8.270 nan 0.000 0.528 240 I N -2.396 118.174 120.570 -0.000 0.000 2.828 240 I HA 0.841 5.123 4.170 0.188 0.000 0.302 240 I C -0.459 175.645 176.117 -0.022 0.000 1.101 240 I CA -0.302 60.993 61.300 -0.009 0.000 1.031 240 I CB 2.949 40.948 38.000 -0.002 0.000 1.231 240 I HN 0.563 nan 8.210 nan 0.000 0.427 241 T N 5.476 120.006 114.554 -0.039 0.000 3.033 241 T HA 0.592 5.055 4.350 0.188 0.000 0.362 241 T C -1.440 173.197 174.700 -0.104 0.000 1.723 241 T CA -0.500 61.562 62.100 -0.064 0.000 1.110 241 T CB 1.216 70.049 68.868 -0.058 0.000 1.515 241 T HN 0.829 nan 8.240 nan 0.000 0.484 242 I N 0.859 121.327 120.570 -0.168 0.000 2.563 242 I HA 0.572 4.855 4.170 0.188 0.000 0.285 242 I C -0.848 174.956 176.117 -0.521 0.000 1.123 242 I CA -0.855 60.269 61.300 -0.294 0.000 1.059 242 I CB 1.954 39.783 38.000 -0.285 0.000 1.229 242 I HN 0.380 nan 8.210 nan 0.000 0.442 243 Q N 6.339 125.878 119.800 -0.435 0.000 2.348 243 Q HA 0.450 4.902 4.340 0.188 0.000 0.265 243 Q C -1.906 173.891 176.000 -0.338 0.000 0.998 243 Q CA -0.401 55.161 55.803 -0.402 0.000 0.831 243 Q CB 1.825 30.461 28.738 -0.170 0.000 1.251 243 Q HN 0.735 nan 8.270 nan 0.000 0.456 244 Y N 1.791 122.085 120.300 -0.009 0.000 2.773 244 Y HA 0.826 5.487 4.550 0.186 0.000 0.323 244 Y C 0.535 176.429 175.900 -0.009 0.000 1.183 244 Y CA -1.005 57.089 58.100 -0.010 0.000 1.144 244 Y CB -0.379 38.075 38.460 -0.010 0.000 1.340 244 Y HN 0.764 nan 8.280 nan 0.000 0.531 245 A N 0.555 123.518 122.820 0.238 0.000 5.813 245 A HA -0.267 4.165 4.320 0.188 0.000 0.291 245 A C 0.040 177.672 177.584 0.080 0.000 1.970 245 A CA 1.320 53.420 52.037 0.105 0.000 0.717 245 A CB -1.382 17.659 19.000 0.068 0.000 1.222 245 A HN 1.000 nan 8.150 nan 0.000 0.377 246 R N 0.004 120.537 120.500 0.055 0.000 2.337 246 R HA 0.548 5.001 4.340 0.188 0.000 0.319 246 R C 0.730 177.051 176.300 0.036 0.000 0.954 246 R CA 0.110 56.232 56.100 0.037 0.000 0.840 246 R CB 0.478 30.791 30.300 0.021 0.000 1.164 246 R HN 1.039 nan 8.270 nan 0.000 0.472 247 R N 2.266 122.786 120.500 0.033 0.000 3.422 247 R HA -0.131 4.322 4.340 0.188 0.000 0.267 247 R C -1.800 174.521 176.300 0.036 0.000 1.074 247 R CA 0.763 56.878 56.100 0.026 0.000 0.718 247 R CB -1.140 29.171 30.300 0.017 0.000 1.157 247 R HN 0.284 nan 8.270 nan 0.000 0.440 248 V N -0.251 119.699 119.914 0.059 0.000 2.711 248 V HA 0.642 4.874 4.120 0.188 0.000 0.304 248 V C 0.084 176.239 176.094 0.101 0.000 1.097 248 V CA -0.268 62.081 62.300 0.081 0.000 0.906 248 V CB 2.406 34.288 31.823 0.099 0.000 1.015 248 V HN 0.381 nan 8.190 nan 0.000 0.427 249 T N 1.335 115.925 114.554 0.061 0.000 2.649 249 T HA 0.865 5.328 4.350 0.188 0.000 0.305 249 T C -0.098 174.609 174.700 0.012 0.000 1.409 249 T CA -0.110 61.996 62.100 0.010 0.000 1.021 249 T CB 1.690 70.526 68.868 -0.053 0.000 1.726 249 T HN 1.168 nan 8.240 nan 0.000 0.475 250 G N -0.502 108.287 108.800 -0.019 0.000 2.782 250 G HA2 0.762 4.835 3.960 0.188 0.000 0.304 250 G HA3 0.762 4.835 3.960 0.188 0.000 0.304 250 G C -1.989 172.903 174.900 -0.013 0.000 1.315 250 G CA -0.588 44.509 45.100 -0.005 0.000 0.791 250 G HN 0.583 nan 8.290 nan 0.000 0.519 251 R N -0.903 119.595 120.500 -0.003 0.000 2.728 251 R HA 0.496 4.949 4.340 0.188 0.000 0.274 251 R C -1.036 175.267 176.300 0.006 0.000 1.032 251 R CA -0.645 55.455 56.100 -0.001 0.000 0.866 251 R CB 2.047 32.347 30.300 0.001 0.000 1.263 251 R HN 0.748 nan 8.270 nan 0.000 0.475 252 R N -0.308 120.199 120.500 0.013 0.000 2.869 252 R HA 0.616 5.069 4.340 0.188 0.000 0.263 252 R C 0.270 176.593 176.300 0.038 0.000 1.066 252 R CA -0.806 55.304 56.100 0.017 0.000 0.960 252 R CB 1.683 31.994 30.300 0.017 0.000 1.221 252 R HN 0.274 nan 8.270 nan 0.000 0.474 253 V N -0.496 119.433 119.914 0.026 0.000 4.168 253 V HA 0.410 4.643 4.120 0.188 0.000 0.181 253 V C -0.799 175.411 176.094 0.194 0.000 1.177 253 V CA 0.036 62.368 62.300 0.052 0.000 1.470 253 V CB -0.145 31.590 31.823 -0.148 0.000 1.783 253 V HN 0.887 nan 8.190 nan 0.000 0.431 254 Y N -1.759 118.539 120.300 -0.004 0.000 2.365 254 Y HA 0.660 5.322 4.550 0.187 0.000 0.324 254 Y C -0.557 175.341 175.900 -0.004 0.000 1.330 254 Y CA -0.283 57.814 58.100 -0.004 0.000 1.271 254 Y CB 0.795 39.251 38.460 -0.007 0.000 1.306 254 Y HN 0.670 nan 8.280 nan 0.000 0.451 255 G N 1.149 110.002 108.800 0.089 0.000 4.571 255 G HA2 0.436 4.509 3.960 0.188 0.000 0.226 255 G HA3 0.436 4.509 3.960 0.188 0.000 0.226 255 G C 0.035 174.955 174.900 0.033 0.000 1.529 255 G CA 0.047 45.169 45.100 0.036 0.000 1.161 255 G HN 1.272 nan 8.290 nan 0.000 0.572 256 G N -0.407 108.423 108.800 0.051 0.000 2.553 256 G HA2 0.727 4.799 3.960 0.188 0.000 0.278 256 G HA3 0.727 4.799 3.960 0.188 0.000 0.278 256 G C 0.310 175.220 174.900 0.016 0.000 1.349 256 G CA 0.036 45.155 45.100 0.030 0.000 1.037 256 G HN 1.576 nan 8.290 nan 0.000 0.508 257 A N -0.315 122.506 122.820 0.002 0.000 2.730 257 A HA 0.604 5.037 4.320 0.188 0.000 0.280 257 A C -0.129 177.431 177.584 -0.039 0.000 1.307 257 A CA 0.344 52.371 52.037 -0.016 0.000 0.933 257 A CB -0.112 18.883 19.000 -0.009 0.000 1.431 257 A HN 1.848 nan 8.150 nan 0.000 0.601 258 S N -0.853 114.803 115.700 -0.072 0.000 2.688 258 S HA 0.848 5.431 4.470 0.188 0.000 0.275 258 S C 0.234 174.686 174.600 -0.247 0.000 1.175 258 S CA -0.041 58.064 58.200 -0.158 0.000 0.818 258 S CB 1.114 64.229 63.200 -0.141 0.000 1.157 258 S HN 0.515 nan 8.310 nan 0.000 0.482 259 T N -0.004 114.250 114.554 -0.501 0.000 3.367 259 T HA 0.558 5.021 4.350 0.188 0.000 0.330 259 T C -0.902 173.450 174.700 -0.580 0.000 1.269 259 T CA -0.046 61.732 62.100 -0.537 0.000 0.912 259 T CB -0.836 67.651 68.868 -0.636 0.000 2.087 259 T HN 0.809 nan 8.240 nan 0.000 0.562 260 Y N -0.454 119.843 120.300 -0.006 0.000 2.514 260 Y HA -0.140 4.525 4.550 0.192 0.000 0.024 260 Y C -0.219 175.676 175.900 -0.009 0.000 1.708 260 Y CA -0.825 57.270 58.100 -0.007 0.000 1.414 260 Y CB -1.047 37.410 38.460 -0.006 0.000 2.059 260 Y HN 0.373 nan 8.280 nan 0.000 0.255 261 L N 1.814 123.126 121.223 0.148 0.000 2.485 261 L HA 0.669 5.121 4.340 0.188 0.000 0.245 261 L C -2.364 174.539 176.870 0.055 0.000 1.137 261 L CA -2.107 52.775 54.840 0.071 0.000 0.954 261 L CB 1.766 43.844 42.059 0.031 0.000 1.560 261 L HN 0.457 nan 8.230 nan 0.000 0.403 262 P HA 0.503 nan 4.420 nan 0.000 0.293 262 P C -1.384 175.931 177.300 0.025 0.000 1.313 262 P CA -0.017 63.098 63.100 0.025 0.000 0.787 262 P CB 0.978 32.692 31.700 0.022 0.000 0.910 263 I N 2.865 123.448 120.570 0.022 0.000 2.466 263 I HA 0.352 4.634 4.170 0.188 0.000 0.289 263 I C 0.920 177.049 176.117 0.020 0.000 1.026 263 I CA -0.441 60.872 61.300 0.022 0.000 1.078 263 I CB 2.471 40.479 38.000 0.014 0.000 1.249 263 I HN 0.322 nan 8.210 nan 0.000 0.429 264 K N 2.770 123.187 120.400 0.029 0.000 2.648 264 K HA 0.192 4.625 4.320 0.188 0.000 0.194 264 K C 0.090 176.702 176.600 0.020 0.000 1.721 264 K CA -0.005 56.294 56.287 0.021 0.000 1.183 264 K CB 1.113 33.626 32.500 0.022 0.000 1.618 264 K HN 0.356 nan 8.250 nan 0.000 0.595 265 V N 3.622 123.560 119.914 0.040 0.000 3.566 265 V HA -0.004 4.229 4.120 0.188 0.000 0.301 265 V C 0.425 176.537 176.094 0.028 0.000 1.105 265 V CA 0.030 62.353 62.300 0.039 0.000 1.142 265 V CB 0.289 32.156 31.823 0.072 0.000 1.107 265 V HN 0.512 nan 8.190 nan 0.000 0.481 266 N N 0.537 119.263 118.700 0.044 0.000 3.439 266 N HA 0.433 5.285 4.740 0.188 0.000 0.313 266 N C -1.238 174.400 175.510 0.213 0.000 1.598 266 N CA -0.890 52.199 53.050 0.066 0.000 0.830 266 N CB 2.695 41.184 38.487 0.003 0.000 1.849 266 N HN 0.714 nan 8.380 nan 0.000 0.598 267 Q N -1.511 118.423 119.800 0.223 0.000 2.575 267 Q HA 0.482 4.935 4.340 0.188 0.000 0.290 267 Q C -0.633 175.528 176.000 0.269 0.000 0.963 267 Q CA -0.847 55.169 55.803 0.357 0.000 0.783 267 Q CB 1.906 30.733 28.738 0.149 0.000 1.467 267 Q HN 0.832 nan 8.270 nan 0.000 0.402 268 G N 0.342 109.325 108.800 0.305 0.000 2.163 268 G HA2 0.164 4.237 3.960 0.188 0.000 0.239 268 G HA3 0.164 4.237 3.960 0.188 0.000 0.239 268 G C 0.514 175.443 174.900 0.049 0.000 1.148 268 G CA 0.505 45.697 45.100 0.154 0.000 0.880 268 G HN 0.640 nan 8.290 nan 0.000 0.466 269 G N 0.571 109.377 108.800 0.011 0.000 2.522 269 G HA2 0.361 4.434 3.960 0.188 0.000 0.223 269 G HA3 0.361 4.434 3.960 0.188 0.000 0.223 269 G C 0.371 175.251 174.900 -0.033 0.000 1.565 269 G CA 0.359 45.453 45.100 -0.009 0.000 1.053 269 G HN 0.852 nan 8.290 nan 0.000 0.547 270 V N 0.118 120.012 119.914 -0.033 0.000 2.997 270 V HA 0.342 4.575 4.120 0.188 0.000 0.311 270 V C 1.025 177.084 176.094 -0.059 0.000 1.066 270 V CA -0.081 62.197 62.300 -0.035 0.000 1.039 270 V CB 1.142 32.959 31.823 -0.009 0.000 1.081 270 V HN 0.722 nan 8.190 nan 0.000 0.467 271 I N -0.157 120.382 120.570 -0.052 0.000 6.250 271 I HA -0.200 4.082 4.170 0.188 0.000 0.126 271 I C -1.093 174.991 176.117 -0.055 0.000 1.820 271 I CA 0.080 61.353 61.300 -0.045 0.000 2.062 271 I CB -1.496 36.498 38.000 -0.010 0.000 3.453 271 I HN 0.607 nan 8.210 nan 0.000 0.177 272 P HA -0.137 nan 4.420 nan 0.000 0.197 272 P C 1.684 178.991 177.300 0.012 0.000 1.076 272 P CA 1.508 64.524 63.100 -0.140 0.000 0.876 272 P CB 0.155 31.707 31.700 -0.246 0.000 0.705 273 I N -0.536 120.017 120.570 -0.029 0.000 2.229 273 I HA -0.278 4.004 4.170 0.188 0.000 0.250 273 I C 2.693 178.705 176.117 -0.174 0.000 1.096 273 I CA 1.542 62.801 61.300 -0.069 0.000 1.358 273 I CB -0.840 37.160 38.000 0.000 0.000 1.047 273 I HN -0.081 nan 8.210 nan 0.000 0.422 274 I N 0.444 120.964 120.570 -0.082 0.000 2.226 274 I HA -0.294 3.989 4.170 0.188 0.000 0.245 274 I C 2.599 178.677 176.117 -0.064 0.000 1.100 274 I CA 1.733 62.977 61.300 -0.095 0.000 1.374 274 I CB -0.542 37.411 38.000 -0.077 0.000 1.057 274 I HN 0.275 nan 8.210 nan 0.000 0.413 275 F N 1.941 121.794 119.950 -0.162 0.000 2.146 275 F HA -0.076 4.564 4.527 0.188 0.000 0.298 275 F C 2.454 178.158 175.800 -0.161 0.000 1.096 275 F CA 1.217 59.140 58.000 -0.128 0.000 1.275 275 F CB -0.425 38.517 39.000 -0.096 0.000 1.008 275 F HN -0.064 nan 8.300 nan 0.000 0.480 276 A N 1.054 123.446 122.820 -0.714 0.000 1.873 276 A HA -0.131 4.302 4.320 0.188 0.000 0.215 276 A C 2.419 179.591 177.584 -0.688 0.000 1.186 276 A CA 1.994 53.500 52.037 -0.884 0.000 0.616 276 A CB -1.457 17.423 19.000 -0.201 0.000 0.823 276 A HN 0.598 nan 8.150 nan 0.000 0.442 277 S N 0.556 115.709 115.700 -0.912 0.000 2.370 277 S HA -0.080 4.503 4.470 0.188 0.000 0.226 277 S C 2.114 176.554 174.600 -0.267 0.000 1.033 277 S CA 1.551 59.319 58.200 -0.720 0.000 1.011 277 S CB -0.844 62.034 63.200 -0.537 0.000 0.852 277 S HN 0.963 nan 8.310 nan 0.000 0.457 278 A N 2.071 124.742 122.820 -0.250 0.000 1.940 278 A HA 0.039 4.472 4.320 0.188 0.000 0.219 278 A C 2.222 179.711 177.584 -0.159 0.000 1.176 278 A CA 1.530 53.478 52.037 -0.148 0.000 0.631 278 A CB -0.914 18.015 19.000 -0.119 0.000 0.814 278 A HN 0.609 nan 8.150 nan 0.000 0.446 279 I N -0.438 119.978 120.570 -0.257 0.000 2.127 279 I HA -0.250 4.032 4.170 0.188 0.000 0.241 279 I C 2.301 178.322 176.117 -0.159 0.000 1.075 279 I CA 1.388 62.550 61.300 -0.230 0.000 1.334 279 I CB -0.506 37.292 38.000 -0.337 0.000 1.040 279 I HN 0.149 nan 8.210 nan 0.000 0.405 280 V N 0.967 120.808 119.914 -0.121 0.000 2.469 280 V HA -0.273 3.960 4.120 0.188 0.000 0.251 280 V C 2.619 178.624 176.094 -0.148 0.000 1.064 280 V CA 2.175 64.378 62.300 -0.162 0.000 1.066 280 V CB -0.823 30.973 31.823 -0.044 0.000 0.667 280 V HN 0.650 nan 8.190 nan 0.000 0.461 281 S N -0.493 115.164 115.700 -0.072 0.000 2.474 281 S HA -0.069 4.514 4.470 0.188 0.000 0.235 281 S C 1.792 176.392 174.600 -0.000 0.000 0.997 281 S CA 1.159 59.352 58.200 -0.011 0.000 0.949 281 S CB -0.508 62.705 63.200 0.021 0.000 0.766 281 S HN 0.580 nan 8.310 nan 0.000 0.517 282 I N 2.609 123.151 120.570 -0.047 0.000 2.141 282 I HA -0.018 4.264 4.170 0.188 0.000 0.236 282 I C -0.333 175.761 176.117 -0.040 0.000 1.071 282 I CA 0.720 61.997 61.300 -0.037 0.000 1.345 282 I CB -1.352 36.611 38.000 -0.061 0.000 1.066 282 I HN 0.244 nan 8.210 nan 0.000 0.406 283 P HA -0.149 nan 4.420 nan 0.000 0.223 283 P C 1.644 178.915 177.300 -0.048 0.000 1.144 283 P CA 1.443 64.495 63.100 -0.080 0.000 0.783 283 P CB 0.079 31.696 31.700 -0.139 0.000 0.771 284 S N -0.086 115.595 115.700 -0.031 0.000 2.362 284 S HA -0.006 4.577 4.470 0.188 0.000 0.221 284 S C 2.145 176.820 174.600 0.125 0.000 1.032 284 S CA 1.034 59.270 58.200 0.060 0.000 0.973 284 S CB -0.885 62.395 63.200 0.134 0.000 0.849 284 S HN 0.128 nan 8.310 nan 0.000 0.465 285 A N 1.687 124.578 122.820 0.119 0.000 1.877 285 A HA 0.005 4.438 4.320 0.188 0.000 0.216 285 A C 2.116 179.752 177.584 0.087 0.000 1.186 285 A CA 1.597 53.710 52.037 0.126 0.000 0.620 285 A CB -0.866 18.196 19.000 0.103 0.000 0.822 285 A HN 0.631 nan 8.150 nan 0.000 0.443 286 I N -0.302 120.298 120.570 0.050 0.000 2.394 286 I HA -0.229 4.054 4.170 0.188 0.000 0.251 286 I C 2.685 178.824 176.117 0.037 0.000 1.136 286 I CA 0.941 62.262 61.300 0.034 0.000 1.425 286 I CB -0.247 37.760 38.000 0.011 0.000 1.079 286 I HN 0.355 nan 8.210 nan 0.000 0.425 287 A N -0.419 122.424 122.820 0.038 0.000 2.209 287 A HA -0.051 4.382 4.320 0.188 0.000 0.212 287 A C 2.318 179.933 177.584 0.052 0.000 1.158 287 A CA 1.236 53.291 52.037 0.030 0.000 0.742 287 A CB -0.284 18.722 19.000 0.009 0.000 0.790 287 A HN 0.349 nan 8.150 nan 0.000 0.472 288 S N -0.833 114.921 115.700 0.091 0.000 2.483 288 S HA 0.286 4.869 4.470 0.188 0.000 0.221 288 S C 0.600 175.253 174.600 0.090 0.000 1.030 288 S CA 0.342 58.617 58.200 0.123 0.000 0.925 288 S CB 0.048 63.363 63.200 0.191 0.000 0.795 288 S HN 0.495 nan 8.310 nan 0.000 0.511 289 I N 2.023 122.635 120.570 0.070 0.000 2.956 289 I HA 0.222 4.504 4.170 0.188 0.000 0.311 289 I C 0.062 176.202 176.117 0.040 0.000 1.436 289 I CA -0.191 61.142 61.300 0.054 0.000 0.872 289 I CB 0.923 38.956 38.000 0.054 0.000 2.099 289 I HN 0.002 nan 8.210 nan 0.000 0.624 290 T N -0.044 114.531 114.554 0.034 0.000 4.030 290 T HA 0.207 4.669 4.350 0.188 0.000 0.282 290 T C 0.721 175.435 174.700 0.023 0.000 1.102 290 T CA -0.446 61.669 62.100 0.025 0.000 1.138 290 T CB 0.196 69.076 68.868 0.019 0.000 2.308 290 T HN 0.291 nan 8.240 nan 0.000 0.456 291 N N 2.876 121.588 118.700 0.019 0.000 2.416 291 N HA 0.102 4.955 4.740 0.188 0.000 0.265 291 N C -0.169 175.353 175.510 0.019 0.000 1.195 291 N CA 0.134 53.194 53.050 0.017 0.000 0.943 291 N CB -0.046 38.450 38.487 0.014 0.000 1.115 291 N HN 0.406 nan 8.380 nan 0.000 0.481 292 N N 1.918 120.630 118.700 0.020 0.000 2.714 292 N HA -0.222 4.630 4.740 0.188 0.000 0.250 292 N C -1.137 174.388 175.510 0.025 0.000 1.117 292 N CA 0.971 54.033 53.050 0.021 0.000 0.719 292 N CB -0.952 37.545 38.487 0.017 0.000 1.081 292 N HN 0.732 nan 8.380 nan 0.000 0.557 293 E N -1.910 118.308 120.200 0.030 0.000 3.117 293 E HA -0.178 4.284 4.350 0.188 0.000 0.156 293 E C -0.733 175.889 176.600 0.035 0.000 1.699 293 E CA 0.794 57.217 56.400 0.039 0.000 0.728 293 E CB -1.561 28.165 29.700 0.044 0.000 1.091 293 E HN 0.232 nan 8.360 nan 0.000 0.369 294 T N 3.289 117.861 114.554 0.030 0.000 4.475 294 T HA 0.172 4.635 4.350 0.188 0.000 0.254 294 T C 0.759 175.474 174.700 0.025 0.000 1.160 294 T CA -0.197 61.916 62.100 0.023 0.000 1.091 294 T CB -0.321 68.556 68.868 0.015 0.000 1.377 294 T HN 0.236 nan 8.240 nan 0.000 1.057 295 L N 3.256 124.500 121.223 0.036 0.000 2.654 295 L HA 0.174 4.626 4.340 0.188 0.000 0.271 295 L C 0.799 177.679 176.870 0.016 0.000 1.169 295 L CA 0.630 55.496 54.840 0.045 0.000 0.947 295 L CB -0.254 41.844 42.059 0.065 0.000 1.232 295 L HN 0.336 nan 8.230 nan 0.000 0.486 296 K N 2.347 122.735 120.400 -0.020 0.000 2.522 296 K HA 0.403 4.836 4.320 0.188 0.000 0.275 296 K C -0.935 175.566 176.600 -0.164 0.000 1.006 296 K CA -1.183 55.070 56.287 -0.056 0.000 0.890 296 K CB 1.667 34.142 32.500 -0.042 0.000 1.475 296 K HN 0.359 nan 8.250 nan 0.000 0.441 297 N N 1.177 119.773 118.700 -0.174 0.000 2.530 297 N HA 0.270 5.123 4.740 0.188 0.000 0.273 297 N C -0.787 174.526 175.510 -0.329 0.000 1.173 297 N CA 0.164 53.026 53.050 -0.313 0.000 0.967 297 N CB 0.729 39.125 38.487 -0.151 0.000 1.109 297 N HN 0.325 nan 8.380 nan 0.000 0.453 298 L N 2.722 123.605 121.223 -0.566 0.000 2.664 298 L HA 0.156 4.609 4.340 0.188 0.000 0.239 298 L C -1.062 175.698 176.870 -0.183 0.000 1.198 298 L CA 0.146 54.843 54.840 -0.239 0.000 0.976 298 L CB -0.333 41.667 42.059 -0.099 0.000 1.149 298 L HN 0.556 nan 8.230 nan 0.000 0.614 299 F N -0.974 119.116 119.950 0.233 0.000 2.102 299 F HA 0.348 4.987 4.527 0.188 0.000 0.245 299 F C 1.899 177.833 175.800 0.223 0.000 1.049 299 F CA -0.199 57.993 58.000 0.321 0.000 1.227 299 F CB 0.203 39.396 39.000 0.322 0.000 1.527 299 F HN -0.036 nan 8.300 nan 0.000 0.624 300 R N 0.364 121.092 120.500 0.380 0.000 2.191 300 R HA 0.296 4.749 4.340 0.188 0.000 0.196 300 R C 2.089 178.489 176.300 0.167 0.000 0.991 300 R CA 0.731 56.966 56.100 0.225 0.000 1.075 300 R CB -0.291 30.090 30.300 0.135 0.000 1.040 300 R HN 0.235 nan 8.270 nan 0.000 0.526 301 A N 1.243 124.151 122.820 0.147 0.000 1.852 301 A HA -0.184 4.249 4.320 0.188 0.000 0.217 301 A C 2.179 179.797 177.584 0.057 0.000 1.215 301 A CA 2.105 54.209 52.037 0.112 0.000 0.641 301 A CB -1.545 17.490 19.000 0.058 0.000 0.838 301 A HN 0.448 nan 8.150 nan 0.000 0.450 302 G N -1.148 107.611 108.800 -0.070 0.000 2.708 302 G HA2 0.201 4.273 3.960 0.188 0.000 0.210 302 G HA3 0.201 4.273 3.960 0.188 0.000 0.210 302 G C 1.241 175.798 174.900 -0.572 0.000 1.141 302 G CA 1.134 46.002 45.100 -0.388 0.000 0.788 302 G HN 0.820 nan 8.290 nan 0.000 0.531 303 G N 1.342 110.019 108.800 -0.205 0.000 2.628 303 G HA2 -0.299 3.773 3.960 0.188 0.000 0.217 303 G HA3 -0.299 3.773 3.960 0.188 0.000 0.217 303 G C 1.446 176.095 174.900 -0.419 0.000 1.240 303 G CA 1.093 46.021 45.100 -0.287 0.000 0.792 303 G HN 0.363 nan 8.290 nan 0.000 0.593 304 F N 0.956 120.741 119.950 -0.274 0.000 2.111 304 F HA -0.163 4.477 4.527 0.188 0.000 0.300 304 F C 2.688 178.309 175.800 -0.297 0.000 1.088 304 F CA 1.252 59.094 58.000 -0.263 0.000 1.243 304 F CB -0.633 38.262 39.000 -0.175 0.000 0.996 304 F HN 0.057 nan 8.300 nan 0.000 0.483 305 L N -1.703 119.413 121.223 -0.179 0.000 2.027 305 L HA -0.216 4.237 4.340 0.188 0.000 0.206 305 L C 2.304 179.029 176.870 -0.242 0.000 1.074 305 L CA 1.451 56.143 54.840 -0.247 0.000 0.745 305 L CB -1.040 40.804 42.059 -0.357 0.000 0.898 305 L HN 0.168 nan 8.230 nan 0.000 0.433 306 Y N -0.239 119.921 120.300 -0.233 0.000 2.373 306 Y HA -0.134 4.529 4.550 0.188 0.000 0.293 306 Y C 2.456 177.847 175.900 -0.849 0.000 1.129 306 Y CA 0.047 57.926 58.100 -0.368 0.000 1.226 306 Y CB -0.159 38.145 38.460 -0.259 0.000 1.000 306 Y HN 0.111 nan 8.280 nan 0.000 0.549 307 L N -0.281 120.529 121.223 -0.688 0.000 2.056 307 L HA -0.223 4.230 4.340 0.188 0.000 0.207 307 L C 2.142 178.714 176.870 -0.497 0.000 1.078 307 L CA 1.134 55.436 54.840 -0.897 0.000 0.749 307 L CB -0.625 41.110 42.059 -0.540 0.000 0.901 307 L HN 0.292 nan 8.230 nan 0.000 0.433 308 L N -0.373 120.697 121.223 -0.256 0.000 2.191 308 L HA -0.200 4.252 4.340 0.188 0.000 0.212 308 L C 2.465 179.321 176.870 -0.024 0.000 1.103 308 L CA 1.061 55.849 54.840 -0.087 0.000 0.769 308 L CB -0.422 41.601 42.059 -0.060 0.000 0.908 308 L HN 0.253 nan 8.230 nan 0.000 0.438 309 I N -1.070 119.444 120.570 -0.095 0.000 2.286 309 I HA -0.342 3.940 4.170 0.188 0.000 0.248 309 I C 2.352 178.593 176.117 0.205 0.000 1.115 309 I CA 1.603 62.922 61.300 0.032 0.000 1.392 309 I CB -0.422 37.590 38.000 0.020 0.000 1.065 309 I HN 0.229 nan 8.210 nan 0.000 0.418 310 Y N 0.745 121.123 120.300 0.131 0.000 2.207 310 Y HA -0.219 4.444 4.550 0.188 0.000 0.287 310 Y C 2.671 178.806 175.900 0.392 0.000 1.156 310 Y CA 0.326 58.548 58.100 0.203 0.000 1.182 310 Y CB -0.717 37.847 38.460 0.174 0.000 0.979 310 Y HN 0.224 nan 8.280 nan 0.000 0.521 311 G N 0.705 109.812 108.800 0.512 0.000 2.524 311 G HA2 -0.225 3.848 3.960 0.188 0.000 0.215 311 G HA3 -0.225 3.848 3.960 0.188 0.000 0.215 311 G C 1.545 176.828 174.900 0.639 0.000 1.239 311 G CA 1.015 46.463 45.100 0.580 0.000 0.798 311 G HN 0.238 nan 8.290 nan 0.000 0.557 312 L N 0.196 121.627 121.223 0.347 0.000 1.990 312 L HA -0.123 4.330 4.340 0.188 0.000 0.213 312 L C 2.986 180.206 176.870 0.583 0.000 1.072 312 L CA 0.826 55.843 54.840 0.297 0.000 0.755 312 L CB -0.738 41.398 42.059 0.129 0.000 0.889 312 L HN 0.219 nan 8.230 nan 0.000 0.432 313 L N -0.853 120.593 121.223 0.371 0.000 1.915 313 L HA -0.259 4.193 4.340 0.188 0.000 0.225 313 L C 2.466 179.538 176.870 0.336 0.000 1.084 313 L CA 1.524 56.422 54.840 0.097 0.000 0.788 313 L CB -0.982 41.148 42.059 0.118 0.000 0.892 313 L HN 0.035 nan 8.230 nan 0.000 0.434 314 V N -0.235 119.927 119.914 0.414 0.000 2.235 314 V HA -0.352 3.881 4.120 0.188 0.000 0.244 314 V C 2.153 178.309 176.094 0.103 0.000 1.036 314 V CA 2.345 64.688 62.300 0.073 0.000 1.001 314 V CB -0.879 30.874 31.823 -0.116 0.000 0.643 314 V HN 0.225 nan 8.190 nan 0.000 0.463 315 F N -0.417 119.710 119.950 0.295 0.000 2.041 315 F HA -0.283 4.356 4.527 0.188 0.000 0.296 315 F C 2.165 178.170 175.800 0.341 0.000 1.147 315 F CA 2.483 60.645 58.000 0.269 0.000 1.214 315 F CB -1.361 37.800 39.000 0.268 0.000 0.947 315 F HN 0.024 nan 8.300 nan 0.000 0.511 316 F N -0.629 119.610 119.950 0.482 0.000 2.025 316 F HA -0.221 4.419 4.527 0.188 0.000 0.297 316 F C 2.307 178.400 175.800 0.487 0.000 1.132 316 F CA 1.511 59.761 58.000 0.417 0.000 1.191 316 F CB -1.353 37.860 39.000 0.356 0.000 0.963 316 F HN -0.164 nan 8.300 nan 0.000 0.481 317 F N 0.121 120.352 119.950 0.469 0.000 2.025 317 F HA -0.262 4.377 4.527 0.187 0.000 0.297 317 F C 2.605 178.576 175.800 0.285 0.000 1.132 317 F CA 1.968 60.162 58.000 0.323 0.000 1.191 317 F CB -1.725 37.399 39.000 0.206 0.000 0.963 317 F HN -0.118 nan 8.300 nan 0.000 0.481 318 T N -0.865 113.911 114.554 0.370 0.000 2.569 318 T HA -0.310 4.153 4.350 0.188 0.000 0.263 318 T C 1.714 176.566 174.700 0.252 0.000 1.074 318 T CA 1.764 63.986 62.100 0.203 0.000 1.176 318 T CB -1.012 67.869 68.868 0.020 0.000 0.863 318 T HN 0.308 nan 8.240 nan 0.000 0.410 319 Y N 0.572 120.940 120.300 0.113 0.000 2.264 319 Y HA -0.271 4.392 4.550 0.187 0.000 0.282 319 Y C 1.878 177.800 175.900 0.037 0.000 1.204 319 Y CA 1.140 59.261 58.100 0.035 0.000 1.228 319 Y CB -0.475 37.959 38.460 -0.043 0.000 0.971 319 Y HN 0.184 nan 8.280 nan 0.000 0.538 320 F N -1.341 118.683 119.950 0.123 0.000 2.009 320 F HA -0.201 4.439 4.527 0.188 0.000 0.293 320 F C 2.121 177.931 175.800 0.017 0.000 1.156 320 F CA 1.965 60.002 58.000 0.062 0.000 1.168 320 F CB -1.304 37.779 39.000 0.138 0.000 0.981 320 F HN -0.032 nan 8.300 nan 0.000 0.475 321 Y N 0.152 120.609 120.300 0.262 0.000 2.081 321 Y HA -0.301 4.361 4.550 0.187 0.000 0.280 321 Y C 3.004 178.931 175.900 0.044 0.000 1.163 321 Y CA 1.938 60.125 58.100 0.145 0.000 1.135 321 Y CB -1.319 37.213 38.460 0.119 0.000 0.970 321 Y HN 0.169 nan 8.280 nan 0.000 0.498 322 S N -0.328 115.463 115.700 0.152 0.000 2.393 322 S HA -0.221 4.362 4.470 0.188 0.000 0.235 322 S C 1.477 176.004 174.600 -0.122 0.000 1.061 322 S CA 1.949 60.149 58.200 -0.001 0.000 1.129 322 S CB -0.897 62.277 63.200 -0.044 0.000 1.011 322 S HN 0.137 nan 8.310 nan 0.000 0.436 323 V N 3.371 123.107 119.914 -0.298 0.000 3.273 323 V HA 0.180 4.412 4.120 0.188 0.000 0.379 323 V C 0.281 176.265 176.094 -0.184 0.000 1.256 323 V CA -0.133 61.969 62.300 -0.330 0.000 1.455 323 V CB -1.144 30.316 31.823 -0.605 0.000 1.247 323 V HN 0.450 nan 8.190 nan 0.000 0.469 324 V N 2.041 121.903 119.914 -0.088 0.000 4.576 324 V HA -0.301 3.932 4.120 0.188 0.000 0.256 324 V C 1.896 177.971 176.094 -0.032 0.000 1.158 324 V CA 0.950 63.243 62.300 -0.011 0.000 1.113 324 V CB -1.545 30.306 31.823 0.046 0.000 0.766 324 V HN 0.683 nan 8.190 nan 0.000 0.380 325 I N 2.930 123.423 120.570 -0.128 0.000 2.358 325 I HA -0.284 3.998 4.170 0.188 0.000 0.257 325 I C 1.635 177.541 176.117 -0.352 0.000 1.123 325 I CA 1.960 63.083 61.300 -0.295 0.000 1.393 325 I CB -0.432 37.264 38.000 -0.506 0.000 1.073 325 I HN 0.599 nan 8.210 nan 0.000 0.437 326 F N 1.319 121.200 119.950 -0.116 0.000 2.769 326 F HA 0.001 4.641 4.527 0.187 0.000 0.304 326 F C 1.576 177.325 175.800 -0.086 0.000 1.158 326 F CA -0.048 57.895 58.000 -0.095 0.000 1.398 326 F CB -0.914 38.033 39.000 -0.089 0.000 1.094 326 F HN 0.179 nan 8.300 nan 0.000 0.553 327 D N 1.539 121.964 120.400 0.040 0.000 2.104 327 D HA -0.200 4.552 4.640 0.188 0.000 0.194 327 D C -0.427 175.861 176.300 -0.020 0.000 0.994 327 D CA 1.125 55.126 54.000 0.002 0.000 0.830 327 D CB -2.404 38.376 40.800 -0.033 0.000 0.959 327 D HN 0.180 nan 8.370 nan 0.000 0.452 328 P HA -0.139 nan 4.420 nan 0.000 0.219 328 P C 1.230 178.502 177.300 -0.047 0.000 1.146 328 P CA 1.223 64.279 63.100 -0.074 0.000 0.808 328 P CB 0.059 31.695 31.700 -0.106 0.000 0.779 329 R N 0.371 120.865 120.500 -0.010 0.000 2.073 329 R HA -0.112 4.341 4.340 0.188 0.000 0.234 329 R C 2.466 178.769 176.300 0.005 0.000 1.134 329 R CA 1.551 57.660 56.100 0.016 0.000 0.952 329 R CB -0.440 29.916 30.300 0.093 0.000 0.850 329 R HN 0.353 nan 8.270 nan 0.000 0.433 330 E N 0.419 120.624 120.200 0.008 0.000 2.046 330 E HA -0.125 4.338 4.350 0.188 0.000 0.190 330 E C 2.117 178.705 176.600 -0.021 0.000 0.982 330 E CA 0.989 57.383 56.400 -0.009 0.000 0.800 330 E CB -0.109 29.584 29.700 -0.011 0.000 0.756 330 E HN 0.262 nan 8.360 nan 0.000 0.449 331 I N 0.872 121.426 120.570 -0.025 0.000 2.058 331 I HA -0.285 3.997 4.170 0.188 0.000 0.235 331 I C 2.556 178.650 176.117 -0.039 0.000 1.053 331 I CA 1.166 62.446 61.300 -0.032 0.000 1.313 331 I CB -0.408 37.567 38.000 -0.042 0.000 1.039 331 I HN 0.013 nan 8.210 nan 0.000 0.396 332 S N -0.429 115.239 115.700 -0.053 0.000 2.595 332 S HA -0.156 4.427 4.470 0.188 0.000 0.235 332 S C 1.694 176.270 174.600 -0.039 0.000 0.974 332 S CA 1.046 59.212 58.200 -0.055 0.000 0.942 332 S CB -0.429 62.727 63.200 -0.074 0.000 0.766 332 S HN 0.421 nan 8.310 nan 0.000 0.536 333 E N 0.887 121.068 120.200 -0.031 0.000 2.065 333 E HA 0.087 4.549 4.350 0.188 0.000 0.191 333 E C 1.093 177.677 176.600 -0.026 0.000 0.960 333 E CA 0.248 56.633 56.400 -0.026 0.000 0.824 333 E CB -0.081 29.607 29.700 -0.021 0.000 0.793 333 E HN 0.386 nan 8.360 nan 0.000 0.459 334 N N 0.955 119.639 118.700 -0.027 0.000 2.551 334 N HA -0.007 4.845 4.740 0.188 0.000 0.199 334 N C -0.588 174.908 175.510 -0.024 0.000 1.277 334 N CA 0.567 53.600 53.050 -0.028 0.000 0.870 334 N CB -0.089 38.380 38.487 -0.030 0.000 1.028 334 N HN 0.216 nan 8.380 nan 0.000 0.452 335 I N -0.070 120.486 120.570 -0.024 0.000 7.386 335 I HA -0.288 3.994 4.170 0.188 0.000 0.126 335 I C -0.336 175.770 176.117 -0.018 0.000 1.839 335 I CA 0.702 61.989 61.300 -0.021 0.000 2.038 335 I CB -0.767 37.223 38.000 -0.017 0.000 3.643 335 I HN 0.093 nan 8.210 nan 0.000 0.169 336 R N 5.225 125.711 120.500 -0.022 0.000 2.518 336 R HA 0.488 4.941 4.340 0.188 0.000 0.287 336 R C -1.041 175.251 176.300 -0.012 0.000 1.135 336 R CA -1.134 54.958 56.100 -0.013 0.000 0.967 336 R CB 1.724 32.015 30.300 -0.014 0.000 1.212 336 R HN 0.294 nan 8.270 nan 0.000 0.422 337 K N 4.808 125.221 120.400 0.022 0.000 2.473 337 K HA 0.151 4.584 4.320 0.188 0.000 0.246 337 K C -0.006 176.714 176.600 0.201 0.000 1.011 337 K CA -0.633 55.701 56.287 0.080 0.000 0.984 337 K CB 0.648 33.174 32.500 0.044 0.000 1.250 337 K HN 0.595 nan 8.250 nan 0.000 0.454 338 Y N -0.281 119.975 120.300 -0.073 0.000 2.844 338 Y HA 0.165 4.827 4.550 0.187 0.000 0.350 338 Y C 0.302 176.138 175.900 -0.106 0.000 1.277 338 Y CA -0.454 57.603 58.100 -0.072 0.000 1.478 338 Y CB 0.338 38.767 38.460 -0.051 0.000 1.346 338 Y HN 0.582 nan 8.280 nan 0.000 0.660 339 G N 0.721 109.424 108.800 -0.161 0.000 2.704 339 G HA2 0.539 4.612 3.960 0.188 0.000 0.279 339 G HA3 0.539 4.612 3.960 0.188 0.000 0.279 339 G C -0.971 173.765 174.900 -0.274 0.000 1.510 339 G CA -0.195 44.728 45.100 -0.293 0.000 1.144 339 G HN 1.126 nan 8.290 nan 0.000 0.564 340 G N 1.173 109.692 108.800 -0.468 0.000 2.703 340 G HA2 0.606 4.678 3.960 0.188 0.000 0.294 340 G HA3 0.606 4.678 3.960 0.188 0.000 0.294 340 G C 0.113 174.676 174.900 -0.561 0.000 1.451 340 G CA 0.071 44.988 45.100 -0.304 0.000 0.869 340 G HN 1.971 nan 8.290 nan 0.000 0.516 341 Y N -0.820 119.440 120.300 -0.068 0.000 4.047 341 Y HA -0.236 4.426 4.550 0.187 0.000 0.213 341 Y C -0.010 175.855 175.900 -0.058 0.000 1.112 341 Y CA 0.947 59.019 58.100 -0.047 0.000 1.644 341 Y CB -2.449 35.997 38.460 -0.022 0.000 1.519 341 Y HN 1.155 nan 8.280 nan 0.000 0.624 342 I N -2.422 117.927 120.570 -0.367 0.000 1.588 342 I HA -0.009 4.274 4.170 0.188 0.000 0.313 342 I C -2.616 173.253 176.117 -0.414 0.000 3.147 342 I CA -0.808 60.304 61.300 -0.313 0.000 1.038 342 I CB 0.773 38.649 38.000 -0.206 0.000 2.516 342 I HN -0.142 nan 8.210 nan 0.000 0.692 343 P HA 0.109 nan 4.420 nan 0.000 0.263 343 P C 0.276 177.362 177.300 -0.356 0.000 1.247 343 P CA 0.366 63.303 63.100 -0.272 0.000 0.876 343 P CB -0.098 31.502 31.700 -0.167 0.000 0.928 344 G N 2.635 111.121 108.800 -0.524 0.000 2.714 344 G HA2 0.208 4.281 3.960 0.188 0.000 0.278 344 G HA3 0.208 4.281 3.960 0.188 0.000 0.278 344 G C 0.091 174.845 174.900 -0.242 0.000 1.288 344 G CA -0.040 44.625 45.100 -0.725 0.000 1.027 344 G HN 0.527 nan 8.290 nan 0.000 0.607 345 L N -2.225 119.034 121.223 0.060 0.000 2.514 345 L HA 0.272 4.725 4.340 0.188 0.000 0.178 345 L C 0.327 177.241 176.870 0.073 0.000 1.622 345 L CA -0.854 54.020 54.840 0.057 0.000 1.145 345 L CB -0.046 41.986 42.059 -0.045 0.000 1.763 345 L HN 0.445 nan 8.230 nan 0.000 0.479 346 R N 2.542 123.029 120.500 -0.022 0.000 2.474 346 R HA -0.045 4.408 4.340 0.188 0.000 0.290 346 R C -2.194 174.023 176.300 -0.138 0.000 0.918 346 R CA -0.274 55.776 56.100 -0.084 0.000 1.130 346 R CB -0.335 29.889 30.300 -0.127 0.000 0.881 346 R HN 0.189 nan 8.270 nan 0.000 0.416 347 P HA 0.172 nan 4.420 nan 0.000 0.341 347 P C 0.254 177.475 177.300 -0.131 0.000 1.368 347 P CA 0.110 63.131 63.100 -0.132 0.000 0.835 347 P CB 0.160 31.813 31.700 -0.078 0.000 2.010 348 G N -0.272 108.469 108.800 -0.098 0.000 2.586 348 G HA2 -0.321 3.752 3.960 0.188 0.000 0.308 348 G HA3 -0.321 3.752 3.960 0.188 0.000 0.308 348 G C 1.010 175.851 174.900 -0.099 0.000 1.317 348 G CA 0.623 45.674 45.100 -0.082 0.000 0.922 348 G HN 0.541 nan 8.290 nan 0.000 0.551 349 R N -0.126 120.327 120.500 -0.079 0.000 2.237 349 R HA 0.018 4.471 4.340 0.188 0.000 0.219 349 R C 2.994 179.251 176.300 -0.071 0.000 1.080 349 R CA 1.199 57.248 56.100 -0.086 0.000 0.995 349 R CB -0.383 29.868 30.300 -0.082 0.000 0.875 349 R HN 0.470 nan 8.270 nan 0.000 0.462 350 S N 0.084 115.752 115.700 -0.055 0.000 2.419 350 S HA -0.146 4.436 4.470 0.188 0.000 0.235 350 S C 1.585 176.179 174.600 -0.010 0.000 1.019 350 S CA 1.738 59.934 58.200 -0.005 0.000 0.982 350 S CB -0.087 63.109 63.200 -0.007 0.000 0.789 350 S HN 0.337 nan 8.310 nan 0.000 0.490 351 T N 1.031 115.497 114.554 -0.146 0.000 2.777 351 T HA -0.064 4.398 4.350 0.188 0.000 0.266 351 T C 1.718 176.344 174.700 -0.124 0.000 1.040 351 T CA 1.544 63.465 62.100 -0.298 0.000 1.141 351 T CB -0.434 68.145 68.868 -0.482 0.000 0.868 351 T HN 0.546 nan 8.240 nan 0.000 0.444 352 E N 1.327 121.471 120.200 -0.093 0.000 2.265 352 E HA -0.138 4.324 4.350 0.188 0.000 0.196 352 E C 2.158 178.772 176.600 0.024 0.000 0.996 352 E CA 1.172 57.538 56.400 -0.057 0.000 0.832 352 E CB -0.170 29.465 29.700 -0.109 0.000 0.756 352 E HN 0.557 nan 8.360 nan 0.000 0.491 353 Q N -1.010 118.826 119.800 0.061 0.000 1.965 353 Q HA -0.169 4.284 4.340 0.188 0.000 0.200 353 Q C 1.909 178.029 176.000 0.200 0.000 0.981 353 Q CA 1.645 57.521 55.803 0.123 0.000 0.834 353 Q CB -0.397 28.424 28.738 0.139 0.000 0.900 353 Q HN 0.375 nan 8.270 nan 0.000 0.426 354 Y N 1.104 121.450 120.300 0.077 0.000 2.151 354 Y HA -0.243 4.420 4.550 0.187 0.000 0.284 354 Y C 2.111 178.086 175.900 0.124 0.000 1.166 354 Y CA 1.224 59.409 58.100 0.143 0.000 1.163 354 Y CB -0.348 38.286 38.460 0.289 0.000 0.974 354 Y HN 0.095 nan 8.280 nan 0.000 0.511 355 L N -1.619 119.764 121.223 0.267 0.000 2.093 355 L HA -0.236 4.216 4.340 0.188 0.000 0.208 355 L C 2.344 179.266 176.870 0.087 0.000 1.085 355 L CA 1.571 56.508 54.840 0.163 0.000 0.755 355 L CB -0.753 41.366 42.059 0.100 0.000 0.904 355 L HN 0.243 nan 8.230 nan 0.000 0.435 356 H N 0.758 119.809 119.070 -0.031 0.000 2.353 356 H HA -0.157 4.512 4.556 0.187 0.000 0.298 356 H C 2.428 177.696 175.328 -0.100 0.000 1.103 356 H CA 1.807 57.795 56.048 -0.100 0.000 1.293 356 H CB 0.080 29.788 29.762 -0.089 0.000 1.372 356 H HN 0.101 nan 8.280 nan 0.000 0.501 357 R N -0.644 119.816 120.500 -0.067 0.000 2.082 357 R HA -0.111 4.342 4.340 0.188 0.000 0.234 357 R C 2.447 178.650 176.300 -0.162 0.000 1.136 357 R CA 1.760 57.775 56.100 -0.141 0.000 0.935 357 R CB -0.575 29.653 30.300 -0.120 0.000 0.842 357 R HN 0.206 nan 8.270 nan 0.000 0.430 358 V N 1.937 121.783 119.914 -0.113 0.000 2.469 358 V HA -0.250 3.983 4.120 0.188 0.000 0.251 358 V C 2.373 178.400 176.094 -0.112 0.000 1.064 358 V CA 1.592 63.826 62.300 -0.110 0.000 1.066 358 V CB -0.612 31.172 31.823 -0.065 0.000 0.667 358 V HN 0.275 nan 8.190 nan 0.000 0.461 359 L N 0.299 121.466 121.223 -0.093 0.000 1.932 359 L HA -0.199 4.254 4.340 0.188 0.000 0.217 359 L C 2.501 179.148 176.870 -0.371 0.000 1.077 359 L CA 2.038 56.880 54.840 0.003 0.000 0.765 359 L CB -0.900 41.165 42.059 0.010 0.000 0.888 359 L HN 0.361 nan 8.230 nan 0.000 0.433 360 N N 0.207 118.569 118.700 -0.563 0.000 2.364 360 N HA -0.184 4.669 4.740 0.188 0.000 0.183 360 N C 1.782 176.758 175.510 -0.890 0.000 1.022 360 N CA 1.278 53.786 53.050 -0.902 0.000 0.883 360 N CB -0.314 37.663 38.487 -0.850 0.000 0.965 360 N HN 0.500 nan 8.380 nan 0.000 0.438 361 R N 1.056 121.310 120.500 -0.409 0.000 2.062 361 R HA -0.016 4.437 4.340 0.188 0.000 0.226 361 R C 2.136 178.375 176.300 -0.100 0.000 1.125 361 R CA 1.491 57.546 56.100 -0.074 0.000 0.966 361 R CB -0.906 29.386 30.300 -0.012 0.000 0.861 361 R HN 0.111 nan 8.270 nan 0.000 0.433 362 V N -0.644 119.148 119.914 -0.204 0.000 2.759 362 V HA -0.087 4.145 4.120 0.188 0.000 0.256 362 V C 1.753 177.689 176.094 -0.262 0.000 1.080 362 V CA 1.952 64.153 62.300 -0.165 0.000 1.101 362 V CB -0.763 30.975 31.823 -0.141 0.000 0.698 362 V HN 0.345 nan 8.190 nan 0.000 0.477 363 T N 0.373 114.598 114.554 -0.548 0.000 2.857 363 T HA 0.031 4.493 4.350 0.188 0.000 0.266 363 T C 1.545 176.060 174.700 -0.309 0.000 1.048 363 T CA 1.821 63.556 62.100 -0.607 0.000 1.139 363 T CB -0.478 67.754 68.868 -1.059 0.000 0.874 363 T HN 0.551 nan 8.240 nan 0.000 0.455 364 F N 1.154 120.989 119.950 -0.192 0.000 2.102 364 F HA -0.042 4.598 4.527 0.188 0.000 0.298 364 F C 2.195 177.931 175.800 -0.108 0.000 1.105 364 F CA 0.770 58.716 58.000 -0.091 0.000 1.239 364 F CB -0.474 38.498 39.000 -0.046 0.000 0.991 364 F HN 0.097 nan 8.300 nan 0.000 0.474 365 I N -0.096 120.565 120.570 0.152 0.000 2.226 365 I HA -0.228 4.054 4.170 0.188 0.000 0.245 365 I C 2.805 179.057 176.117 0.225 0.000 1.100 365 I CA 1.429 62.837 61.300 0.179 0.000 1.374 365 I CB -1.349 36.763 38.000 0.187 0.000 1.057 365 I HN 0.172 nan 8.210 nan 0.000 0.413 366 G N 0.792 109.660 108.800 0.113 0.000 2.469 366 G HA2 -0.277 3.795 3.960 0.188 0.000 0.219 366 G HA3 -0.277 3.795 3.960 0.188 0.000 0.219 366 G C 1.888 176.799 174.900 0.018 0.000 1.150 366 G CA 0.995 46.215 45.100 0.200 0.000 0.763 366 G HN 0.510 nan 8.290 nan 0.000 0.561 367 A N 0.233 122.652 122.820 -0.669 0.000 1.883 367 A HA 0.015 4.448 4.320 0.188 0.000 0.217 367 A C 2.630 180.029 177.584 -0.309 0.000 1.186 367 A CA 2.027 53.339 52.037 -1.208 0.000 0.624 367 A CB -0.794 17.683 19.000 -0.872 0.000 0.822 367 A HN 0.330 nan 8.150 nan 0.000 0.444 368 V N -1.021 118.813 119.914 -0.134 0.000 2.250 368 V HA -0.349 3.884 4.120 0.188 0.000 0.253 368 V C 2.333 178.324 176.094 -0.172 0.000 1.065 368 V CA 2.557 64.769 62.300 -0.147 0.000 1.039 368 V CB -1.117 30.597 31.823 -0.182 0.000 0.647 368 V HN 0.564 nan 8.190 nan 0.000 0.446 369 F N -0.534 119.428 119.950 0.020 0.000 2.094 369 F HA 0.005 4.646 4.527 0.189 0.000 0.291 369 F C 2.210 178.079 175.800 0.115 0.000 1.109 369 F CA 1.342 59.378 58.000 0.060 0.000 1.221 369 F CB -0.793 38.261 39.000 0.089 0.000 1.014 369 F HN -0.020 nan 8.300 nan 0.000 0.473 370 L N -0.297 121.182 121.223 0.426 0.000 2.012 370 L HA -0.223 4.230 4.340 0.188 0.000 0.210 370 L C 2.323 179.386 176.870 0.322 0.000 1.073 370 L CA 1.053 56.132 54.840 0.398 0.000 0.748 370 L CB -1.164 41.249 42.059 0.590 0.000 0.891 370 L HN 0.015 nan 8.230 nan 0.000 0.431 371 V N -0.749 119.360 119.914 0.325 0.000 2.594 371 V HA -0.211 4.022 4.120 0.188 0.000 0.253 371 V C 2.293 178.449 176.094 0.103 0.000 1.069 371 V CA 1.223 63.657 62.300 0.223 0.000 1.082 371 V CB -0.163 31.739 31.823 0.132 0.000 0.680 371 V HN 0.263 nan 8.190 nan 0.000 0.469 372 V N -0.517 119.437 119.914 0.067 0.000 3.217 372 V HA -0.077 4.156 4.120 0.188 0.000 0.264 372 V C 1.857 177.983 176.094 0.054 0.000 1.135 372 V CA 1.219 63.524 62.300 0.009 0.000 1.142 372 V CB -0.101 31.675 31.823 -0.079 0.000 0.754 372 V HN 0.456 nan 8.190 nan 0.000 0.484 373 I N 0.057 120.693 120.570 0.109 0.000 2.162 373 I HA -0.127 4.156 4.170 0.188 0.000 0.238 373 I C 2.650 178.866 176.117 0.164 0.000 1.076 373 I CA 1.440 62.814 61.300 0.124 0.000 1.353 373 I CB -0.601 37.476 38.000 0.129 0.000 1.063 373 I HN 0.310 nan 8.210 nan 0.000 0.408 374 A N 0.455 123.383 122.820 0.180 0.000 1.972 374 A HA -0.171 4.262 4.320 0.188 0.000 0.219 374 A C 2.305 179.912 177.584 0.039 0.000 1.169 374 A CA 1.364 53.529 52.037 0.213 0.000 0.635 374 A CB -0.792 18.309 19.000 0.169 0.000 0.810 374 A HN 0.443 nan 8.150 nan 0.000 0.446 375 L N -0.998 120.212 121.223 -0.021 0.000 2.395 375 L HA -0.011 4.442 4.340 0.188 0.000 0.218 375 L C 2.326 179.241 176.870 0.076 0.000 1.130 375 L CA 0.423 55.228 54.840 -0.058 0.000 0.826 375 L CB -0.143 41.874 42.059 -0.069 0.000 0.941 375 L HN 0.514 nan 8.230 nan 0.000 0.451 376 L N 0.878 122.161 121.223 0.099 0.000 1.970 376 L HA -0.149 4.304 4.340 0.188 0.000 0.212 376 L C -0.387 176.564 176.870 0.134 0.000 1.071 376 L CA 1.860 56.754 54.840 0.090 0.000 0.751 376 L CB -1.141 40.972 42.059 0.090 0.000 0.889 376 L HN 0.146 nan 8.230 nan 0.000 0.432 377 P HA -0.208 nan 4.420 nan 0.000 0.220 377 P C 1.086 178.463 177.300 0.129 0.000 1.148 377 P CA 1.561 64.802 63.100 0.234 0.000 0.803 377 P CB -0.231 31.725 31.700 0.426 0.000 0.782 378 Y N -0.152 120.106 120.300 -0.069 0.000 2.421 378 Y HA -0.023 4.640 4.550 0.188 0.000 0.292 378 Y C 2.483 178.353 175.900 -0.051 0.000 1.136 378 Y CA 0.852 58.877 58.100 -0.124 0.000 1.255 378 Y CB -0.946 37.358 38.460 -0.261 0.000 0.991 378 Y HN -0.119 nan 8.280 nan 0.000 0.552 379 L N -1.610 119.672 121.223 0.098 0.000 2.529 379 L HA -0.003 4.449 4.340 0.188 0.000 0.223 379 L C 1.377 178.238 176.870 -0.014 0.000 1.113 379 L CA 0.130 54.995 54.840 0.042 0.000 0.861 379 L CB 0.133 42.199 42.059 0.012 0.000 1.012 379 L HN 0.022 nan 8.230 nan 0.000 0.461 380 V N -1.774 118.128 119.914 -0.021 0.000 3.523 380 V HA 0.010 4.242 4.120 0.188 0.000 0.255 380 V C 1.061 177.155 176.094 0.001 0.000 1.226 380 V CA 0.290 62.562 62.300 -0.046 0.000 1.092 380 V CB 0.210 31.986 31.823 -0.078 0.000 0.817 380 V HN 0.334 nan 8.190 nan 0.000 0.458 381 Q N 0.889 120.682 119.800 -0.011 0.000 3.207 381 Q HA 0.323 4.775 4.340 0.188 0.000 0.335 381 Q C 1.147 177.120 176.000 -0.046 0.000 1.374 381 Q CA 0.268 56.051 55.803 -0.033 0.000 1.023 381 Q CB 0.368 29.048 28.738 -0.096 0.000 1.576 381 Q HN 0.560 nan 8.270 nan 0.000 0.515 382 G N -1.064 107.729 108.800 -0.012 0.000 3.104 382 G HA2 0.255 4.328 3.960 0.188 0.000 0.237 382 G HA3 0.255 4.328 3.960 0.188 0.000 0.237 382 G C 0.771 175.673 174.900 0.004 0.000 1.035 382 G CA 0.576 45.675 45.100 -0.002 0.000 0.844 382 G HN 0.447 nan 8.290 nan 0.000 0.531 383 A N 0.038 122.863 122.820 0.009 0.000 1.988 383 A HA 0.635 5.067 4.320 0.188 0.000 0.201 383 A C 0.466 178.062 177.584 0.020 0.000 1.410 383 A CA 0.394 52.440 52.037 0.015 0.000 0.832 383 A CB 0.437 19.451 19.000 0.022 0.000 0.981 383 A HN 0.175 nan 8.150 nan 0.000 0.492 384 I N 1.466 122.052 120.570 0.027 0.000 2.476 384 I HA 0.249 4.531 4.170 0.188 0.000 0.281 384 I C -1.177 174.958 176.117 0.030 0.000 1.040 384 I CA -0.395 60.925 61.300 0.034 0.000 1.094 384 I CB 1.875 39.904 38.000 0.050 0.000 1.219 384 I HN 0.083 nan 8.210 nan 0.000 0.450 385 K N 5.350 125.759 120.400 0.014 0.000 2.156 385 K HA 0.626 5.059 4.320 0.188 0.000 0.271 385 K C -0.821 175.796 176.600 0.029 0.000 0.995 385 K CA -0.721 55.565 56.287 -0.002 0.000 0.890 385 K CB 2.559 35.035 32.500 -0.041 0.000 1.073 385 K HN 0.252 nan 8.250 nan 0.000 0.454 386 V N 3.217 123.160 119.914 0.048 0.000 2.384 386 V HA 0.099 4.332 4.120 0.188 0.000 0.287 386 V C 0.326 176.489 176.094 0.115 0.000 1.020 386 V CA -0.960 61.398 62.300 0.096 0.000 0.850 386 V CB 1.190 33.085 31.823 0.121 0.000 0.987 386 V HN 0.725 nan 8.190 nan 0.000 0.436 387 N N 3.396 122.174 118.700 0.130 0.000 2.542 387 N HA 0.071 4.924 4.740 0.188 0.000 0.234 387 N C -0.361 175.311 175.510 0.270 0.000 1.257 387 N CA 0.248 53.386 53.050 0.147 0.000 0.883 387 N CB 0.731 39.249 38.487 0.052 0.000 1.197 387 N HN 0.495 nan 8.380 nan 0.000 0.488 388 V N 0.683 120.749 119.914 0.253 0.000 2.558 388 V HA 0.091 4.324 4.120 0.188 0.000 0.261 388 V C -0.011 176.213 176.094 0.216 0.000 0.958 388 V CA -0.808 61.634 62.300 0.237 0.000 0.852 388 V CB 0.698 32.680 31.823 0.265 0.000 1.067 388 V HN 0.369 nan 8.190 nan 0.000 0.468 389 W N 4.107 125.406 121.300 -0.002 0.000 3.256 389 W HA 0.364 5.137 4.660 0.189 0.000 0.269 389 W C 0.768 177.238 176.519 -0.080 0.000 1.310 389 W CA -0.801 56.535 57.345 -0.014 0.000 1.673 389 W CB 0.076 29.549 29.460 0.021 0.000 1.115 389 W HN 0.452 nan 8.180 nan 0.000 0.686 390 I N 2.273 122.719 120.570 -0.207 0.000 3.076 390 I HA 0.004 4.287 4.170 0.188 0.000 0.287 390 I C 1.447 177.308 176.117 -0.428 0.000 1.204 390 I CA 1.879 62.922 61.300 -0.429 0.000 1.370 390 I CB -0.803 36.898 38.000 -0.499 0.000 1.444 390 I HN 0.323 nan 8.210 nan 0.000 0.549 391 G N 3.926 112.388 108.800 -0.562 0.000 3.468 391 G HA2 -0.111 3.962 3.960 0.188 0.000 0.219 391 G HA3 -0.111 3.962 3.960 0.188 0.000 0.219 391 G C 0.888 175.488 174.900 -0.499 0.000 0.968 391 G CA -0.042 44.802 45.100 -0.426 0.000 0.851 391 G HN 0.645 nan 8.290 nan 0.000 0.524 392 G N 0.855 109.170 108.800 -0.808 0.000 2.496 392 G HA2 0.078 4.151 3.960 0.188 0.000 0.214 392 G HA3 0.078 4.151 3.960 0.188 0.000 0.214 392 G C 1.661 176.258 174.900 -0.505 0.000 1.234 392 G CA 2.589 47.295 45.100 -0.656 0.000 0.807 392 G HN 0.415 nan 8.290 nan 0.000 0.543 393 T N 1.866 116.035 114.554 -0.640 0.000 2.614 393 T HA -0.181 4.281 4.350 0.188 0.000 0.263 393 T C 2.906 177.365 174.700 -0.401 0.000 1.055 393 T CA 2.537 64.391 62.100 -0.409 0.000 1.162 393 T CB -0.721 67.924 68.868 -0.372 0.000 0.863 393 T HN 0.495 nan 8.240 nan 0.000 0.414 394 S N 2.485 117.912 115.700 -0.455 0.000 2.389 394 S HA -0.219 4.363 4.470 0.188 0.000 0.231 394 S C 2.356 176.705 174.600 -0.419 0.000 1.052 394 S CA 1.353 59.278 58.200 -0.458 0.000 1.053 394 S CB -0.912 62.044 63.200 -0.406 0.000 0.886 394 S HN 0.569 nan 8.310 nan 0.000 0.456 395 A N 2.321 124.937 122.820 -0.340 0.000 1.855 395 A HA 0.155 4.588 4.320 0.188 0.000 0.215 395 A C 2.344 179.782 177.584 -0.243 0.000 1.191 395 A CA 1.447 53.326 52.037 -0.262 0.000 0.613 395 A CB -0.966 17.886 19.000 -0.247 0.000 0.829 395 A HN 0.524 nan 8.150 nan 0.000 0.442 396 L N -0.306 120.776 121.223 -0.234 0.000 2.189 396 L HA -0.242 4.211 4.340 0.188 0.000 0.214 396 L C 2.307 179.049 176.870 -0.212 0.000 1.097 396 L CA 1.220 55.954 54.840 -0.177 0.000 0.764 396 L CB -0.699 41.274 42.059 -0.143 0.000 0.900 396 L HN 0.471 nan 8.230 nan 0.000 0.436 397 I N -0.703 119.658 120.570 -0.349 0.000 2.270 397 I HA -0.122 4.160 4.170 0.188 0.000 0.239 397 I C 2.859 178.728 176.117 -0.413 0.000 1.080 397 I CA 0.898 61.905 61.300 -0.489 0.000 1.383 397 I CB -0.739 36.675 38.000 -0.977 0.000 1.097 397 I HN 0.083 nan 8.210 nan 0.000 0.420 398 A N 1.184 123.743 122.820 -0.434 0.000 1.917 398 A HA -0.171 4.262 4.320 0.188 0.000 0.219 398 A C 2.460 180.040 177.584 -0.008 0.000 1.182 398 A CA 2.242 54.240 52.037 -0.066 0.000 0.633 398 A CB -1.143 17.847 19.000 -0.017 0.000 0.819 398 A HN 0.272 nan 8.150 nan 0.000 0.448 399 V N -0.145 119.727 119.914 -0.070 0.000 2.358 399 V HA -0.149 4.083 4.120 0.188 0.000 0.246 399 V C 2.825 178.909 176.094 -0.017 0.000 1.047 399 V CA 1.738 64.015 62.300 -0.038 0.000 1.035 399 V CB -1.604 30.182 31.823 -0.062 0.000 0.658 399 V HN 0.631 nan 8.190 nan 0.000 0.452 400 G N 0.503 109.279 108.800 -0.040 0.000 2.529 400 G HA2 -0.262 3.811 3.960 0.188 0.000 0.219 400 G HA3 -0.262 3.811 3.960 0.188 0.000 0.219 400 G C 1.628 176.543 174.900 0.025 0.000 1.177 400 G CA 1.590 46.681 45.100 -0.015 0.000 0.773 400 G HN 0.419 nan 8.290 nan 0.000 0.573 401 V N 1.482 121.433 119.914 0.062 0.000 2.515 401 V HA -0.046 4.186 4.120 0.188 0.000 0.250 401 V C 3.251 179.387 176.094 0.070 0.000 1.058 401 V CA 1.746 64.100 62.300 0.090 0.000 1.064 401 V CB -0.912 31.006 31.823 0.159 0.000 0.675 401 V HN 0.523 nan 8.190 nan 0.000 0.461 402 A N 0.659 123.516 122.820 0.062 0.000 1.851 402 A HA -0.178 4.255 4.320 0.188 0.000 0.216 402 A C 2.224 179.834 177.584 0.043 0.000 1.195 402 A CA 2.031 54.100 52.037 0.053 0.000 0.622 402 A CB -0.646 18.377 19.000 0.039 0.000 0.831 402 A HN 0.489 nan 8.150 nan 0.000 0.444 403 L N -0.364 120.877 121.223 0.031 0.000 2.013 403 L HA -0.246 4.206 4.340 0.188 0.000 0.212 403 L C 2.193 179.080 176.870 0.029 0.000 1.073 403 L CA 1.725 56.581 54.840 0.026 0.000 0.753 403 L CB -0.909 41.161 42.059 0.018 0.000 0.890 403 L HN 0.375 nan 8.230 nan 0.000 0.432 404 D N 0.275 120.694 120.400 0.031 0.000 2.144 404 D HA -0.144 4.608 4.640 0.188 0.000 0.199 404 D C 2.269 178.588 176.300 0.032 0.000 0.984 404 D CA 1.326 55.343 54.000 0.028 0.000 0.834 404 D CB -0.019 40.799 40.800 0.030 0.000 0.955 404 D HN 0.404 nan 8.370 nan 0.000 0.465 405 I N 0.895 121.492 120.570 0.045 0.000 2.546 405 I HA -0.161 4.121 4.170 0.188 0.000 0.255 405 I C 2.260 178.415 176.117 0.064 0.000 1.163 405 I CA 0.422 61.758 61.300 0.059 0.000 1.457 405 I CB -0.064 37.989 38.000 0.088 0.000 1.092 405 I HN -0.062 nan 8.210 nan 0.000 0.434 406 I N 0.335 120.937 120.570 0.052 0.000 2.567 406 I HA -0.270 4.013 4.170 0.188 0.000 0.257 406 I C 2.452 178.595 176.117 0.044 0.000 1.184 406 I CA 0.983 62.312 61.300 0.049 0.000 1.451 406 I CB -0.251 37.772 38.000 0.038 0.000 1.089 406 I HN 0.264 nan 8.210 nan 0.000 0.441 407 Q N 0.715 120.536 119.800 0.034 0.000 2.187 407 Q HA -0.144 4.308 4.340 0.188 0.000 0.199 407 Q C 2.118 178.133 176.000 0.026 0.000 0.957 407 Q CA 1.319 57.135 55.803 0.021 0.000 0.857 407 Q CB -0.017 28.727 28.738 0.010 0.000 0.929 407 Q HN 0.468 nan 8.270 nan 0.000 0.453 408 Q N -0.949 118.877 119.800 0.043 0.000 2.124 408 Q HA -0.122 4.331 4.340 0.188 0.000 0.202 408 Q C 1.851 177.926 176.000 0.126 0.000 0.977 408 Q CA 1.499 57.344 55.803 0.069 0.000 0.850 408 Q CB -0.019 28.765 28.738 0.077 0.000 0.901 408 Q HN 0.463 nan 8.270 nan 0.000 0.429 409 M N -0.334 119.333 119.600 0.112 0.000 2.334 409 M HA -0.072 4.520 4.480 0.188 0.000 0.266 409 M C 1.690 178.047 176.300 0.096 0.000 1.082 409 M CA 0.953 56.328 55.300 0.125 0.000 1.141 409 M CB -0.012 32.647 32.600 0.098 0.000 1.380 409 M HN 0.120 nan 8.290 nan 0.000 0.440 410 E N 0.137 120.373 120.200 0.060 0.000 2.130 410 E HA -0.165 4.298 4.350 0.188 0.000 0.196 410 E C 1.832 178.448 176.600 0.027 0.000 0.998 410 E CA 1.766 58.189 56.400 0.038 0.000 0.806 410 E CB -0.053 29.659 29.700 0.020 0.000 0.738 410 E HN 0.483 nan 8.360 nan 0.000 0.459 411 T N -0.355 114.205 114.554 0.009 0.000 2.814 411 T HA -0.073 4.389 4.350 0.188 0.000 0.254 411 T C 1.613 176.301 174.700 -0.019 0.000 1.037 411 T CA 0.628 62.705 62.100 -0.039 0.000 1.143 411 T CB -0.250 68.551 68.868 -0.111 0.000 0.866 411 T HN 0.202 nan 8.240 nan 0.000 0.431 412 H N 0.445 119.531 119.070 0.026 0.000 2.489 412 H HA 0.154 4.731 4.556 0.036 0.000 0.295 412 H C 1.304 176.656 175.328 0.040 0.000 1.082 412 H CA 0.588 56.657 56.048 0.034 0.000 1.295 412 H CB -0.355 29.433 29.762 0.042 0.000 1.380 412 H HN 0.340 nan 8.280 nan 0.000 0.548 413 M N -0.495 119.197 119.600 0.154 0.000 1.868 413 M HA -0.050 4.543 4.480 0.188 0.000 0.227 413 M C 0.670 177.034 176.300 0.106 0.000 1.334 413 M CA 0.223 55.593 55.300 0.116 0.000 0.974 413 M CB 0.772 33.428 32.600 0.093 0.000 1.303 413 M HN -0.138 nan 8.290 nan 0.000 0.446 414 V N 1.064 121.049 119.914 0.118 0.000 5.169 414 V HA -0.286 3.946 4.120 0.188 0.000 0.354 414 V C 0.645 176.825 176.094 0.143 0.000 0.683 414 V CA 0.663 63.057 62.300 0.157 0.000 1.377 414 V CB -1.731 30.145 31.823 0.089 0.000 1.647 414 V HN 0.965 nan 8.190 nan 0.000 0.461 415 M N 3.388 123.059 119.600 0.119 0.000 2.697 415 M HA 0.014 4.607 4.480 0.188 0.000 0.276 415 M C 1.026 177.361 176.300 0.059 0.000 1.078 415 M CA 1.914 57.255 55.300 0.069 0.000 1.079 415 M CB 0.235 32.842 32.600 0.012 0.000 1.207 415 M HN 0.661 nan 8.290 nan 0.000 0.506 416 R N -0.668 119.811 120.500 -0.036 0.000 2.539 416 R HA 0.183 4.636 4.340 0.188 0.000 0.295 416 R C -0.519 175.634 176.300 -0.245 0.000 1.138 416 R CA -0.406 55.575 56.100 -0.199 0.000 0.936 416 R CB 0.721 30.680 30.300 -0.569 0.000 1.182 416 R HN 0.404 nan 8.270 nan 0.000 0.459 417 H N 0.879 119.876 119.070 -0.122 0.000 2.547 417 H HA 0.010 4.671 4.556 0.175 0.000 0.266 417 H C -0.173 175.162 175.328 0.012 0.000 0.988 417 H CA 0.496 56.535 56.048 -0.016 0.000 1.147 417 H CB 0.063 29.869 29.762 0.074 0.000 1.365 417 H HN 0.447 nan 8.280 nan 0.000 0.589 418 Y N -1.172 119.204 120.300 0.127 0.000 2.299 418 Y HA 0.301 4.960 4.550 0.181 0.000 0.326 418 Y C 0.806 176.721 175.900 0.025 0.000 1.164 418 Y CA -1.370 56.778 58.100 0.079 0.000 1.234 418 Y CB 0.758 39.255 38.460 0.062 0.000 1.219 418 Y HN 0.170 nan 8.280 nan 0.000 0.497 419 E N 0.747 121.051 120.200 0.174 0.000 3.812 419 E HA -0.323 4.140 4.350 0.188 0.000 0.321 419 E C 1.581 178.122 176.600 -0.098 0.000 0.674 419 E CA 1.051 57.491 56.400 0.066 0.000 1.113 419 E CB -1.520 28.255 29.700 0.125 0.000 1.602 419 E HN 1.089 nan 8.360 nan 0.000 0.440 420 G N -0.157 108.533 108.800 -0.184 0.000 2.505 420 G HA2 -0.179 3.893 3.960 0.188 0.000 0.220 420 G HA3 -0.179 3.893 3.960 0.188 0.000 0.220 420 G C 0.908 175.352 174.900 -0.761 0.000 1.145 420 G CA 1.464 46.304 45.100 -0.433 0.000 0.761 420 G HN 0.288 nan 8.290 nan 0.000 0.571 421 F N 0.102 120.027 119.950 -0.042 0.000 2.739 421 F HA 0.434 5.071 4.527 0.184 0.000 0.366 421 F C 0.229 176.032 175.800 0.004 0.000 1.279 421 F CA -0.823 57.164 58.000 -0.022 0.000 1.151 421 F CB 0.359 39.343 39.000 -0.027 0.000 1.132 421 F HN 0.048 nan 8.300 nan 0.000 0.511 422 I N -3.682 116.950 120.570 0.102 0.000 3.560 422 I HA 0.412 4.695 4.170 0.188 0.000 0.308 422 I C -0.000 176.150 176.117 0.056 0.000 1.202 422 I CA -1.578 59.777 61.300 0.092 0.000 1.023 422 I CB 0.899 38.965 38.000 0.110 0.000 1.347 422 I HN -0.243 nan 8.210 nan 0.000 0.467 423 K N 0.000 120.436 120.400 0.060 0.000 2.780 423 K HA 0.000 4.433 4.320 0.188 0.000 0.191 423 K CA 0.000 56.315 56.287 0.047 0.000 0.838 423 K CB 0.000 32.527 32.500 0.045 0.000 1.064 423 K HN 0.000 nan 8.250 nan 0.000 0.543