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 3bf5_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXRFLAYFGH LNIDVLISVD SIPREGSVNV KDLRPRFGGT AGNFAIVAQK DATA SEQUENCE FRIPFDLYSA VGXKTHREYL AXIESXGINT GHVEKFEDES GPICYIATDG DATA SEQUENCE KKQVSFXHQG AXAAWAPQLA DEYEYVHFST GPNYLDXAKS IRSKIIFDPS DATA SEQUENCE QEIHKYSKDE LKKFHEISYX SIFNDHEYRV FREXTGLSSP KVTTIVTNGE DATA SEQUENCE RGSSLFXDGK KYDFPAIPSS GDTVGAGDSF RAGLYLALYN RRSIEKGXIY DATA SEQUENCE GTIIAHHVID DGIENFSLNX EDLERETENY RRXF 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 0 G C 0.000 174.869 174.900 -0.051 0.000 0.946 0 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 3 F N 0.942 121.059 119.950 0.278 0.000 2.074 3 F HA 0.264 4.793 4.527 0.003 0.000 0.293 3 F C 0.249 176.314 175.800 0.442 0.000 1.116 3 F CA 1.140 59.359 58.000 0.365 0.000 1.212 3 F CB 0.342 39.571 39.000 0.382 0.000 0.998 3 F HN 0.297 nan 8.300 nan 0.000 0.471 4 L N 0.316 121.694 121.223 0.258 0.000 2.493 4 L HA 0.678 5.019 4.340 0.003 0.000 0.265 4 L C -1.261 175.610 176.870 0.002 0.000 0.954 4 L CA -0.821 54.020 54.840 0.000 0.000 0.844 4 L CB 1.347 43.316 42.059 -0.150 0.000 1.302 4 L HN 0.127 nan 8.230 nan 0.000 0.405 5 A N 4.164 126.753 122.820 -0.385 0.000 2.288 5 A HA 0.655 4.977 4.320 0.003 0.000 0.320 5 A C -1.881 175.567 177.584 -0.227 0.000 1.217 5 A CA -0.323 51.383 52.037 -0.551 0.000 0.840 5 A CB 0.506 18.774 19.000 -1.220 0.000 1.179 5 A HN 0.671 nan 8.150 nan 0.000 0.504 6 Y N 2.154 122.327 120.300 -0.211 0.000 2.331 6 Y HA 0.623 5.175 4.550 0.002 0.000 0.334 6 Y C -1.505 174.315 175.900 -0.133 0.000 0.960 6 Y CA -0.992 56.971 58.100 -0.229 0.000 1.130 6 Y CB 1.213 39.430 38.460 -0.405 0.000 1.164 6 Y HN 0.578 nan 8.280 nan 0.000 0.458 7 F N 4.157 124.017 119.950 -0.149 0.000 2.411 7 F HA 0.760 5.288 4.527 0.002 0.000 0.352 7 F C 0.614 176.561 175.800 0.244 0.000 1.123 7 F CA -0.213 57.840 58.000 0.089 0.000 1.044 7 F CB 1.714 40.551 39.000 -0.271 0.000 1.135 7 F HN 0.619 nan 8.300 nan 0.000 0.461 8 G N 1.598 110.729 108.800 0.551 0.000 2.490 8 G HA2 0.336 4.297 3.960 0.003 0.000 0.308 8 G HA3 0.336 4.297 3.960 0.003 0.000 0.308 8 G C -2.107 173.032 174.900 0.398 0.000 1.286 8 G CA -0.819 44.606 45.100 0.543 0.000 0.825 8 G HN 0.450 nan 8.290 nan 0.000 0.479 9 H N -0.754 118.474 119.070 0.263 0.000 2.487 9 H HA 0.611 5.168 4.556 0.003 0.000 0.333 9 H C 0.014 175.423 175.328 0.136 0.000 1.114 9 H CA -0.231 55.920 56.048 0.172 0.000 1.310 9 H CB 1.707 31.578 29.762 0.181 0.000 1.462 9 H HN 0.230 nan 8.280 nan 0.000 0.516 10 L N 3.213 124.525 121.223 0.148 0.000 2.504 10 L HA 0.235 4.577 4.340 0.003 0.000 0.249 10 L C -0.009 177.080 176.870 0.366 0.000 1.120 10 L CA -0.455 54.420 54.840 0.058 0.000 0.997 10 L CB -0.196 41.650 42.059 -0.356 0.000 1.349 10 L HN 0.562 nan 8.230 nan 0.000 0.439 11 N N 2.018 121.000 118.700 0.469 0.000 2.499 11 N HA 0.433 5.175 4.740 0.003 0.000 0.281 11 N C -0.738 174.995 175.510 0.371 0.000 1.098 11 N CA -0.198 53.105 53.050 0.421 0.000 0.979 11 N CB 1.050 39.711 38.487 0.289 0.000 1.121 11 N HN 0.290 nan 8.380 nan 0.000 0.466 12 I N 2.048 122.764 120.570 0.244 0.000 2.339 12 I HA 0.225 4.396 4.170 0.003 0.000 0.290 12 I C -0.598 175.552 176.117 0.055 0.000 0.994 12 I CA -0.790 60.580 61.300 0.116 0.000 1.191 12 I CB 1.280 39.266 38.000 -0.024 0.000 1.343 12 I HN 0.354 nan 8.210 nan 0.000 0.458 13 D N 6.294 126.720 120.400 0.044 0.000 2.274 13 D HA 0.247 4.889 4.640 0.003 0.000 0.239 13 D C -0.390 175.895 176.300 -0.025 0.000 1.104 13 D CA -0.155 53.843 54.000 -0.002 0.000 0.840 13 D CB 2.484 43.294 40.800 0.016 0.000 1.100 13 D HN 0.055 nan 8.370 nan 0.000 0.477 14 V N 4.335 124.214 119.914 -0.059 0.000 2.334 14 V HA 0.189 4.311 4.120 0.003 0.000 0.267 14 V C 0.378 176.515 176.094 0.070 0.000 1.040 14 V CA -0.595 61.711 62.300 0.010 0.000 0.866 14 V CB 0.493 32.340 31.823 0.039 0.000 1.019 14 V HN 0.319 nan 8.190 nan 0.000 0.468 15 L N 6.759 128.010 121.223 0.046 0.000 2.283 15 L HA 0.503 4.844 4.340 0.003 0.000 0.287 15 L C -0.267 176.642 176.870 0.064 0.000 1.073 15 L CA -0.022 54.847 54.840 0.049 0.000 0.822 15 L CB 0.624 42.692 42.059 0.015 0.000 1.186 15 L HN 0.484 nan 8.230 nan 0.000 0.436 16 I N 2.762 123.386 120.570 0.089 0.000 2.337 16 I HA 0.183 4.355 4.170 0.003 0.000 0.285 16 I C -0.008 176.147 176.117 0.065 0.000 1.041 16 I CA 0.030 61.382 61.300 0.087 0.000 1.199 16 I CB 1.211 39.285 38.000 0.125 0.000 1.370 16 I HN 0.524 nan 8.210 nan 0.000 0.470 17 S N 6.084 121.811 115.700 0.044 0.000 2.452 17 S HA 0.566 5.037 4.470 0.003 0.000 0.284 17 S C 0.001 174.620 174.600 0.031 0.000 1.171 17 S CA -0.691 57.528 58.200 0.033 0.000 1.064 17 S CB 1.313 64.526 63.200 0.021 0.000 0.967 17 S HN 0.471 nan 8.310 nan 0.000 0.484 18 V N 0.385 120.317 119.914 0.031 0.000 3.102 18 V HA 0.582 4.704 4.120 0.003 0.000 0.312 18 V C 0.142 176.249 176.094 0.022 0.000 1.135 18 V CA -0.892 61.424 62.300 0.027 0.000 1.022 18 V CB 1.640 33.483 31.823 0.034 0.000 1.056 18 V HN 0.507 nan 8.190 nan 0.000 0.436 19 D N 0.901 121.312 120.400 0.018 0.000 2.123 19 D HA 0.087 4.729 4.640 0.003 0.000 0.200 19 D C 0.841 177.150 176.300 0.016 0.000 0.976 19 D CA 2.006 56.015 54.000 0.015 0.000 0.831 19 D CB 0.409 41.216 40.800 0.012 0.000 0.974 19 D HN 0.693 nan 8.370 nan 0.000 0.469 20 S N -0.637 115.074 115.700 0.019 0.000 2.614 20 S HA 0.434 4.905 4.470 0.003 0.000 0.275 20 S C -0.975 173.641 174.600 0.027 0.000 1.161 20 S CA -0.736 57.476 58.200 0.020 0.000 0.969 20 S CB 0.591 63.801 63.200 0.016 0.000 1.059 20 S HN -0.027 nan 8.310 nan 0.000 0.482 21 I N 6.712 127.301 120.570 0.032 0.000 2.436 21 I HA 0.275 4.446 4.170 0.003 0.000 0.289 21 I C -1.604 174.536 176.117 0.039 0.000 1.083 21 I CA -1.523 59.804 61.300 0.044 0.000 1.372 21 I CB 0.668 38.699 38.000 0.051 0.000 1.408 21 I HN 0.494 nan 8.210 nan 0.000 0.516 22 P HA 0.150 nan 4.420 nan 0.000 0.276 22 P C 0.645 177.966 177.300 0.036 0.000 1.252 22 P CA -0.555 62.563 63.100 0.031 0.000 0.802 22 P CB 0.731 32.446 31.700 0.024 0.000 1.035 23 R N 0.121 120.638 120.500 0.028 0.000 2.066 23 R HA 0.018 4.359 4.340 0.003 0.000 0.232 23 R C 0.920 177.239 176.300 0.031 0.000 1.131 23 R CA 1.238 57.356 56.100 0.029 0.000 0.955 23 R CB -1.426 28.887 30.300 0.021 0.000 0.851 23 R HN 0.785 nan 8.270 nan 0.000 0.432 24 E N -1.480 118.734 120.200 0.022 0.000 2.392 24 E HA 0.501 4.852 4.350 0.003 0.000 0.279 24 E C -0.407 176.199 176.600 0.010 0.000 0.964 24 E CA -0.220 56.190 56.400 0.016 0.000 0.777 24 E CB 1.870 31.577 29.700 0.012 0.000 1.249 24 E HN 0.730 nan 8.360 nan 0.000 0.449 25 G N 1.097 109.899 108.800 0.003 0.000 2.498 25 G HA2 -0.013 3.949 3.960 0.003 0.000 0.651 25 G HA3 -0.013 3.949 3.960 0.003 0.000 0.651 25 G C -0.607 174.292 174.900 -0.003 0.000 1.284 25 G CA -0.398 44.701 45.100 -0.001 0.000 0.950 25 G HN 1.061 nan 8.290 nan 0.000 0.511 26 S N -1.693 114.004 115.700 -0.005 0.000 2.646 26 S HA 0.837 5.309 4.470 0.003 0.000 0.276 26 S C -0.114 174.487 174.600 0.002 0.000 1.222 26 S CA 0.075 58.271 58.200 -0.006 0.000 1.014 26 S CB 2.024 65.218 63.200 -0.010 0.000 0.991 26 S HN 2.290 nan 8.310 nan 0.000 0.533 27 V N 1.279 121.195 119.914 0.004 0.000 3.012 27 V HA 0.472 4.594 4.120 0.003 0.000 0.307 27 V C -1.722 174.377 176.094 0.008 0.000 1.166 27 V CA -1.016 61.290 62.300 0.009 0.000 0.974 27 V CB 2.241 34.074 31.823 0.017 0.000 1.040 27 V HN 1.014 nan 8.190 nan 0.000 0.428 28 N N 3.230 121.935 118.700 0.009 0.000 2.514 28 N HA 0.369 5.111 4.740 0.003 0.000 0.277 28 N C -0.535 174.983 175.510 0.013 0.000 1.126 28 N CA -0.140 52.915 53.050 0.008 0.000 0.978 28 N CB 1.748 40.239 38.487 0.006 0.000 1.106 28 N HN 0.492 nan 8.380 nan 0.000 0.461 29 V N 2.530 122.452 119.914 0.014 0.000 2.408 29 V HA 0.025 4.147 4.120 0.003 0.000 0.267 29 V C 1.528 177.631 176.094 0.015 0.000 1.047 29 V CA -0.289 62.023 62.300 0.019 0.000 0.937 29 V CB 0.798 32.635 31.823 0.024 0.000 0.999 29 V HN 0.568 nan 8.190 nan 0.000 0.472 30 K N 2.719 123.129 120.400 0.016 0.000 2.062 30 K HA -0.004 4.317 4.320 0.003 0.000 0.205 30 K C 0.390 176.996 176.600 0.010 0.000 1.051 30 K CA 1.129 57.422 56.287 0.011 0.000 0.941 30 K CB -0.019 32.488 32.500 0.011 0.000 0.719 30 K HN 0.953 nan 8.250 nan 0.000 0.440 31 D N -1.696 118.712 120.400 0.013 0.000 2.857 31 D HA 0.504 5.145 4.640 0.003 0.000 0.227 31 D C -1.999 174.310 176.300 0.016 0.000 1.192 31 D CA -0.587 53.419 54.000 0.009 0.000 0.857 31 D CB 1.513 42.315 40.800 0.004 0.000 1.645 31 D HN -0.040 nan 8.370 nan 0.000 0.482 32 L N 3.692 124.923 121.223 0.013 0.000 2.439 32 L HA 0.680 5.022 4.340 0.003 0.000 0.270 32 L C -1.484 175.388 176.870 0.003 0.000 0.972 32 L CA -0.229 54.623 54.840 0.021 0.000 0.836 32 L CB 1.248 43.326 42.059 0.031 0.000 1.255 32 L HN 0.637 nan 8.230 nan 0.000 0.404 33 R N 4.230 124.727 120.500 -0.005 0.000 2.629 33 R HA 0.742 5.084 4.340 0.003 0.000 0.266 33 R C -3.187 173.079 176.300 -0.058 0.000 1.051 33 R CA -1.568 54.507 56.100 -0.041 0.000 0.895 33 R CB 1.801 32.064 30.300 -0.062 0.000 1.246 33 R HN 0.318 nan 8.270 nan 0.000 0.459 34 P HA 0.326 nan 4.420 nan 0.000 0.281 34 P C -1.365 175.793 177.300 -0.237 0.000 1.264 34 P CA -0.796 62.223 63.100 -0.136 0.000 0.824 34 P CB 1.429 33.042 31.700 -0.145 0.000 1.092 35 R N 1.580 121.979 120.500 -0.169 0.000 2.502 35 R HA 0.449 4.790 4.340 0.003 0.000 0.298 35 R C -1.184 175.079 176.300 -0.061 0.000 1.018 35 R CA -0.567 55.424 56.100 -0.182 0.000 0.899 35 R CB 0.564 30.815 30.300 -0.083 0.000 1.181 35 R HN 0.151 nan 8.270 nan 0.000 0.444 36 F N 3.609 123.363 119.950 -0.326 0.000 2.424 36 F HA 0.562 5.091 4.527 0.003 0.000 0.356 36 F C 1.054 176.657 175.800 -0.329 0.000 1.110 36 F CA -0.296 57.313 58.000 -0.651 0.000 1.161 36 F CB 1.315 39.581 39.000 -1.223 0.000 1.115 36 F HN 0.801 nan 8.300 nan 0.000 0.507 37 G N 0.428 109.309 108.800 0.135 0.000 3.255 37 G HA2 0.601 4.563 3.960 0.003 0.000 0.161 37 G HA3 0.601 4.563 3.960 0.003 0.000 0.161 37 G C -0.161 174.942 174.900 0.338 0.000 1.173 37 G CA 0.117 45.355 45.100 0.230 0.000 1.106 37 G HN 1.105 nan 8.290 nan 0.000 0.650 38 G N -1.905 107.043 108.800 0.246 0.000 2.746 38 G HA2 0.248 4.210 3.960 0.003 0.000 0.685 38 G HA3 0.248 4.210 3.960 0.003 0.000 0.685 38 G C 1.020 176.069 174.900 0.248 0.000 1.350 38 G CA 0.585 45.838 45.100 0.254 0.000 0.837 38 G HN 1.883 nan 8.290 nan 0.000 0.564 39 T N -1.624 113.090 114.554 0.266 0.000 2.684 39 T HA 0.076 4.427 4.350 0.003 0.000 0.267 39 T C 2.668 177.565 174.700 0.328 0.000 1.036 39 T CA 2.957 65.234 62.100 0.294 0.000 1.148 39 T CB -0.496 68.566 68.868 0.324 0.000 0.863 39 T HN 2.066 nan 8.240 nan 0.000 0.436 40 A N 1.833 124.848 122.820 0.324 0.000 1.897 40 A HA 0.346 4.667 4.320 0.003 0.000 0.215 40 A C 2.742 180.401 177.584 0.125 0.000 1.181 40 A CA 1.486 53.662 52.037 0.232 0.000 0.620 40 A CB -1.546 17.584 19.000 0.216 0.000 0.821 40 A HN 0.596 nan 8.150 nan 0.000 0.443 41 G N 0.206 109.114 108.800 0.181 0.000 2.433 41 G HA2 -0.274 3.688 3.960 0.003 0.000 0.216 41 G HA3 -0.274 3.688 3.960 0.003 0.000 0.216 41 G C 1.412 176.421 174.900 0.181 0.000 1.186 41 G CA 1.088 46.326 45.100 0.229 0.000 0.779 41 G HN 0.506 nan 8.290 nan 0.000 0.543 42 N N 0.125 118.930 118.700 0.175 0.000 2.166 42 N HA -0.093 4.648 4.740 0.003 0.000 0.186 42 N C 1.805 177.341 175.510 0.042 0.000 1.019 42 N CA 0.873 53.993 53.050 0.117 0.000 0.856 42 N CB -0.488 38.077 38.487 0.131 0.000 0.993 42 N HN 0.353 nan 8.380 nan 0.000 0.426 43 F N 1.828 121.683 119.950 -0.158 0.000 2.075 43 F HA -0.112 4.417 4.527 0.002 0.000 0.297 43 F C 2.243 177.767 175.800 -0.460 0.000 1.113 43 F CA 1.512 59.282 58.000 -0.384 0.000 1.218 43 F CB -0.594 37.897 39.000 -0.849 0.000 0.984 43 F HN 0.037 nan 8.300 nan 0.000 0.472 44 A N 0.925 123.490 122.820 -0.424 0.000 1.892 44 A HA -0.214 4.107 4.320 0.003 0.000 0.218 44 A C 2.325 179.814 177.584 -0.157 0.000 1.188 44 A CA 2.275 54.065 52.037 -0.412 0.000 0.631 44 A CB -1.396 17.620 19.000 0.027 0.000 0.822 44 A HN 0.539 nan 8.150 nan 0.000 0.447 45 I N -0.507 120.030 120.570 -0.055 0.000 2.226 45 I HA -0.224 3.948 4.170 0.003 0.000 0.245 45 I C 2.299 178.404 176.117 -0.021 0.000 1.100 45 I CA 1.306 62.616 61.300 0.016 0.000 1.374 45 I CB -0.294 37.746 38.000 0.068 0.000 1.057 45 I HN 0.187 nan 8.210 nan 0.000 0.413 46 V N 0.754 120.618 119.914 -0.084 0.000 2.346 46 V HA -0.163 3.958 4.120 0.003 0.000 0.244 46 V C 2.699 178.800 176.094 0.012 0.000 1.037 46 V CA 1.706 64.013 62.300 0.012 0.000 1.029 46 V CB -1.014 30.821 31.823 0.020 0.000 0.663 46 V HN 0.447 nan 8.190 nan 0.000 0.454 47 A N -0.072 122.525 122.820 -0.372 0.000 1.908 47 A HA -0.323 3.999 4.320 0.003 0.000 0.218 47 A C 2.196 179.800 177.584 0.032 0.000 1.181 47 A CA 2.318 54.130 52.037 -0.375 0.000 0.627 47 A CB -0.608 17.689 19.000 -1.173 0.000 0.818 47 A HN 0.544 nan 8.150 nan 0.000 0.445 48 Q N 0.071 119.931 119.800 0.099 0.000 2.135 48 Q HA -0.160 4.181 4.340 0.003 0.000 0.204 48 Q C 2.158 178.164 176.000 0.011 0.000 0.981 48 Q CA 2.429 58.312 55.803 0.133 0.000 0.856 48 Q CB -0.406 28.407 28.738 0.125 0.000 0.902 48 Q HN 0.461 nan 8.270 nan 0.000 0.425 49 K N -1.011 119.365 120.400 -0.040 0.000 2.209 49 K HA -0.079 4.243 4.320 0.003 0.000 0.204 49 K C 1.390 177.753 176.600 -0.395 0.000 1.048 49 K CA 1.270 57.425 56.287 -0.219 0.000 0.940 49 K CB -0.471 31.869 32.500 -0.266 0.000 0.729 49 K HN 0.523 nan 8.250 nan 0.000 0.451 50 F N 0.486 120.395 119.950 -0.069 0.000 2.765 50 F HA 0.375 4.903 4.527 0.003 0.000 0.302 50 F C 0.987 176.746 175.800 -0.068 0.000 1.111 50 F CA 0.039 57.996 58.000 -0.071 0.000 1.359 50 F CB -0.005 38.961 39.000 -0.056 0.000 1.097 50 F HN 0.040 nan 8.300 nan 0.000 0.577 51 R N 0.263 120.789 120.500 0.042 0.000 3.525 51 R HA -0.201 4.140 4.340 0.003 0.000 0.276 51 R C -0.503 175.753 176.300 -0.075 0.000 1.116 51 R CA 0.235 56.327 56.100 -0.012 0.000 0.745 51 R CB -2.745 27.541 30.300 -0.023 0.000 1.185 51 R HN 0.285 nan 8.270 nan 0.000 0.454 52 I N 2.341 122.889 120.570 -0.037 0.000 2.471 52 I HA 0.160 4.332 4.170 0.003 0.000 0.286 52 I C -1.578 174.498 176.117 -0.069 0.000 1.079 52 I CA -2.083 59.098 61.300 -0.199 0.000 1.398 52 I CB 0.581 38.578 38.000 -0.006 0.000 1.403 52 I HN -0.181 nan 8.210 nan 0.000 0.530 53 P HA 0.274 nan 4.420 nan 0.000 0.276 53 P C -1.047 176.412 177.300 0.265 0.000 1.230 53 P CA 0.036 63.107 63.100 -0.047 0.000 0.776 53 P CB 0.358 32.045 31.700 -0.021 0.000 0.888 54 F N -0.751 119.272 119.950 0.121 0.000 2.688 54 F HA 0.537 5.065 4.527 0.002 0.000 0.308 54 F C -1.518 174.355 175.800 0.121 0.000 1.117 54 F CA -1.197 56.895 58.000 0.152 0.000 0.976 54 F CB 1.057 40.148 39.000 0.151 0.000 1.291 54 F HN -0.046 nan 8.300 nan 0.000 0.439 55 D N 3.083 123.638 120.400 0.259 0.000 2.349 55 D HA 0.364 5.005 4.640 0.003 0.000 0.232 55 D C -0.944 175.470 176.300 0.190 0.000 1.071 55 D CA -0.114 53.970 54.000 0.141 0.000 0.832 55 D CB 2.097 42.973 40.800 0.128 0.000 1.086 55 D HN 0.603 nan 8.370 nan 0.000 0.504 56 L N 3.672 125.006 121.223 0.185 0.000 2.313 56 L HA 0.222 4.563 4.340 0.003 0.000 0.282 56 L C -1.233 175.582 176.870 -0.092 0.000 1.092 56 L CA -0.095 54.848 54.840 0.172 0.000 0.831 56 L CB -0.098 42.087 42.059 0.210 0.000 1.159 56 L HN 0.262 nan 8.230 nan 0.000 0.442 57 Y N 4.117 124.289 120.300 -0.214 0.000 2.328 57 Y HA 0.653 5.204 4.550 0.003 0.000 0.337 57 Y C 0.479 176.294 175.900 -0.142 0.000 0.966 57 Y CA 0.040 57.961 58.100 -0.298 0.000 1.136 57 Y CB 1.852 39.647 38.460 -1.109 0.000 1.170 57 Y HN 0.701 nan 8.280 nan 0.000 0.470 58 S N 1.708 117.287 115.700 -0.203 0.000 2.727 58 S HA 0.906 5.378 4.470 0.003 0.000 0.278 58 S C -1.849 172.047 174.600 -1.173 0.000 1.186 58 S CA -0.378 57.431 58.200 -0.652 0.000 0.836 58 S CB 1.073 64.091 63.200 -0.303 0.000 1.186 58 S HN 0.726 nan 8.310 nan 0.000 0.499 59 A N 1.137 123.314 122.820 -1.071 0.000 2.408 59 A HA 0.736 5.057 4.320 0.003 0.000 0.295 59 A C -0.791 176.554 177.584 -0.398 0.000 1.040 59 A CA -0.365 51.207 52.037 -0.775 0.000 0.707 59 A CB 1.036 19.519 19.000 -0.861 0.000 1.235 59 A HN 1.611 nan 8.150 nan 0.000 0.418 60 V N 0.295 120.056 119.914 -0.256 0.000 2.914 60 V HA 1.024 5.146 4.120 0.003 0.000 0.314 60 V C 0.377 176.397 176.094 -0.125 0.000 1.084 60 V CA 0.005 62.110 62.300 -0.326 0.000 0.963 60 V CB 1.431 33.045 31.823 -0.349 0.000 1.025 60 V HN 1.406 nan 8.190 nan 0.000 0.432 64 T N -2.502 112.180 114.554 0.213 0.000 2.955 64 T HA 0.134 4.486 4.350 0.003 0.000 0.251 64 T C 0.930 175.753 174.700 0.205 0.000 1.002 64 T CA 0.241 62.490 62.100 0.248 0.000 0.970 64 T CB -0.001 69.075 68.868 0.348 0.000 1.091 64 T HN 0.014 nan 8.240 nan 0.000 0.495 65 H N 0.577 119.663 119.070 0.027 0.000 2.505 65 H HA 0.505 5.062 4.556 0.002 0.000 0.286 65 H C 1.918 177.220 175.328 -0.045 0.000 1.072 65 H CA -0.479 55.554 56.048 -0.026 0.000 1.141 65 H CB 0.148 29.876 29.762 -0.058 0.000 1.550 65 H HN 0.234 nan 8.280 nan 0.000 0.547 66 R N -0.208 120.334 120.500 0.070 0.000 2.096 66 R HA -0.137 4.205 4.340 0.003 0.000 0.235 66 R C 2.151 178.466 176.300 0.024 0.000 1.127 66 R CA 1.486 57.610 56.100 0.040 0.000 0.968 66 R CB 0.132 30.461 30.300 0.047 0.000 0.861 66 R HN 0.200 nan 8.270 nan 0.000 0.440 67 E N -0.064 120.151 120.200 0.025 0.000 2.107 67 E HA -0.150 4.202 4.350 0.003 0.000 0.191 67 E C 1.620 178.228 176.600 0.013 0.000 0.982 67 E CA 0.765 57.211 56.400 0.076 0.000 0.809 67 E CB -0.374 29.449 29.700 0.205 0.000 0.756 67 E HN 0.429 nan 8.360 nan 0.000 0.459 68 Y N 1.124 121.106 120.300 -0.531 0.000 2.114 68 Y HA -0.064 4.488 4.550 0.002 0.000 0.284 68 Y C 2.157 177.895 175.900 -0.270 0.000 1.143 68 Y CA 1.685 59.304 58.100 -0.802 0.000 1.135 68 Y CB -0.861 36.944 38.460 -1.091 0.000 0.980 68 Y HN 0.174 nan 8.280 nan 0.000 0.499 69 L N -0.249 120.954 121.223 -0.034 0.000 2.012 69 L HA -0.172 4.170 4.340 0.003 0.000 0.210 69 L C 1.881 178.754 176.870 0.006 0.000 1.073 69 L CA 0.807 55.616 54.840 -0.051 0.000 0.748 69 L CB -1.288 40.735 42.059 -0.059 0.000 0.891 69 L HN 0.199 nan 8.230 nan 0.000 0.431 73 E N 2.967 123.180 120.200 0.022 0.000 2.106 73 E HA -0.047 4.304 4.350 0.003 0.000 0.192 73 E C 1.361 177.961 176.600 -0.001 0.000 0.984 73 E CA 1.501 57.898 56.400 -0.006 0.000 0.806 73 E CB -0.014 29.676 29.700 -0.017 0.000 0.750 73 E HN 0.749 nan 8.360 nan 0.000 0.458 77 I N 2.000 122.540 120.570 -0.049 0.000 2.416 77 I HA 0.176 4.348 4.170 0.003 0.000 0.288 77 I C 0.083 176.145 176.117 -0.092 0.000 1.051 77 I CA -0.720 60.537 61.300 -0.073 0.000 1.375 77 I CB 1.089 39.108 38.000 0.032 0.000 1.407 77 I HN 0.003 nan 8.210 nan 0.000 0.516 78 N N 4.333 122.946 118.700 -0.146 0.000 2.470 78 N HA 0.066 4.808 4.740 0.003 0.000 0.268 78 N C 0.562 176.003 175.510 -0.116 0.000 1.136 78 N CA -0.129 52.844 53.050 -0.128 0.000 0.961 78 N CB 0.825 39.231 38.487 -0.136 0.000 1.067 78 N HN 0.658 nan 8.380 nan 0.000 0.468 79 T N -0.287 114.194 114.554 -0.122 0.000 3.214 79 T HA 0.253 4.604 4.350 0.003 0.000 0.264 79 T C 1.498 176.084 174.700 -0.189 0.000 1.012 79 T CA -0.150 61.867 62.100 -0.139 0.000 0.901 79 T CB -0.059 68.734 68.868 -0.125 0.000 1.070 79 T HN 0.381 nan 8.240 nan 0.000 0.561 80 G N 1.074 109.727 108.800 -0.245 0.000 2.448 80 G HA2 -0.129 3.833 3.960 0.003 0.000 0.219 80 G HA3 -0.129 3.833 3.960 0.003 0.000 0.219 80 G C 1.008 175.600 174.900 -0.514 0.000 1.127 80 G CA 0.360 45.238 45.100 -0.371 0.000 0.766 80 G HN 0.698 nan 8.290 nan 0.000 0.552 81 H N -1.357 117.541 119.070 -0.286 0.000 2.517 81 H HA 0.382 4.940 4.556 0.003 0.000 0.282 81 H C -0.137 175.004 175.328 -0.312 0.000 1.023 81 H CA -0.506 55.282 56.048 -0.432 0.000 1.169 81 H CB 0.862 29.971 29.762 -1.088 0.000 1.454 81 H HN 0.092 nan 8.280 nan 0.000 0.556 82 V N 1.809 121.609 119.914 -0.190 0.000 2.364 82 V HA 0.047 4.169 4.120 0.003 0.000 0.272 82 V C 0.271 176.235 176.094 -0.217 0.000 1.036 82 V CA -0.809 61.359 62.300 -0.220 0.000 0.880 82 V CB 1.121 32.810 31.823 -0.224 0.000 0.991 82 V HN 0.295 nan 8.190 nan 0.000 0.460 83 E N 4.956 125.002 120.200 -0.258 0.000 2.324 83 E HA 0.171 4.523 4.350 0.003 0.000 0.271 83 E C -0.372 176.026 176.600 -0.338 0.000 1.028 83 E CA 0.169 56.397 56.400 -0.286 0.000 0.890 83 E CB 0.457 30.000 29.700 -0.261 0.000 1.004 83 E HN 0.553 nan 8.360 nan 0.000 0.431 84 K N 4.573 124.775 120.400 -0.331 0.000 2.334 84 K HA 0.262 4.584 4.320 0.003 0.000 0.265 84 K C -0.997 175.447 176.600 -0.259 0.000 1.039 84 K CA -0.395 55.760 56.287 -0.220 0.000 0.920 84 K CB 0.635 33.046 32.500 -0.148 0.000 1.160 84 K HN 0.412 nan 8.250 nan 0.000 0.451 85 F N 2.197 122.106 119.950 -0.069 0.000 2.375 85 F HA 0.072 4.600 4.527 0.002 0.000 0.362 85 F C 1.692 177.483 175.800 -0.016 0.000 1.129 85 F CA -0.429 57.553 58.000 -0.030 0.000 1.154 85 F CB 1.062 40.045 39.000 -0.028 0.000 1.205 85 F HN 0.586 nan 8.300 nan 0.000 0.513 86 E N 1.471 121.747 120.200 0.126 0.000 2.058 86 E HA -0.199 4.152 4.350 0.003 0.000 0.194 86 E C 0.904 177.567 176.600 0.105 0.000 0.997 86 E CA 1.689 58.141 56.400 0.086 0.000 0.801 86 E CB 0.038 29.769 29.700 0.051 0.000 0.746 86 E HN 0.480 nan 8.360 nan 0.000 0.450 87 D N 0.567 121.044 120.400 0.127 0.000 2.395 87 D HA 0.085 4.726 4.640 0.003 0.000 0.226 87 D C -0.203 176.158 176.300 0.102 0.000 1.146 87 D CA 0.158 54.220 54.000 0.102 0.000 0.830 87 D CB 0.201 41.054 40.800 0.087 0.000 0.958 87 D HN 0.192 nan 8.370 nan 0.000 0.501 88 E N 0.173 120.445 120.200 0.121 0.000 2.281 88 E HA 0.446 4.798 4.350 0.003 0.000 0.262 88 E C 0.016 176.683 176.600 0.111 0.000 0.933 88 E CA -0.541 55.914 56.400 0.090 0.000 0.809 88 E CB 2.266 31.970 29.700 0.006 0.000 1.242 88 E HN 0.026 nan 8.360 nan 0.000 0.418 89 S N -0.969 114.821 115.700 0.149 0.000 2.726 89 S HA 0.876 5.347 4.470 0.003 0.000 0.308 89 S C 0.360 175.058 174.600 0.163 0.000 1.115 89 S CA -0.053 58.263 58.200 0.194 0.000 0.965 89 S CB 1.785 65.127 63.200 0.235 0.000 1.145 89 S HN 0.875 nan 8.310 nan 0.000 0.532 90 G N 0.485 109.396 108.800 0.186 0.000 2.756 90 G HA2 0.000 3.962 3.960 0.003 0.000 0.678 90 G HA3 0.000 3.962 3.960 0.003 0.000 0.678 90 G C -3.357 171.320 174.900 -0.372 0.000 1.349 90 G CA -0.572 44.581 45.100 0.089 0.000 0.847 90 G HN 0.769 nan 8.290 nan 0.000 0.548 91 P HA 0.522 nan 4.420 nan 0.000 0.276 91 P C -0.393 177.097 177.300 0.316 0.000 1.243 91 P CA 0.174 63.354 63.100 0.133 0.000 0.768 91 P CB 1.226 33.081 31.700 0.257 0.000 0.856 92 I N 3.484 124.198 120.570 0.239 0.000 2.656 92 I HA 0.404 4.575 4.170 0.003 0.000 0.292 92 I C -1.586 174.532 176.117 0.001 0.000 1.144 92 I CA -0.756 60.614 61.300 0.118 0.000 1.038 92 I CB 1.808 39.864 38.000 0.093 0.000 1.244 92 I HN 0.381 nan 8.210 nan 0.000 0.420 93 C N 7.244 126.475 119.300 -0.115 0.000 2.396 93 C HA 0.581 5.043 4.460 0.003 0.000 0.321 93 C C -1.127 173.760 174.990 -0.172 0.000 1.233 93 C CA -0.403 58.586 59.018 -0.048 0.000 1.440 93 C CB 0.478 28.241 27.740 0.038 0.000 2.110 93 C HN 0.685 nan 8.230 nan 0.000 0.473 94 Y N 6.131 126.563 120.300 0.220 0.000 2.404 94 Y HA 0.546 5.097 4.550 0.003 0.000 0.344 94 Y C 0.574 176.617 175.900 0.239 0.000 0.970 94 Y CA -0.400 57.837 58.100 0.228 0.000 1.180 94 Y CB 0.473 39.086 38.460 0.255 0.000 1.138 94 Y HN 0.475 nan 8.280 nan 0.000 0.510 95 I N 3.881 124.598 120.570 0.244 0.000 2.359 95 I HA 0.465 4.636 4.170 0.003 0.000 0.284 95 I C -0.047 176.159 176.117 0.149 0.000 1.018 95 I CA -0.754 60.633 61.300 0.145 0.000 1.173 95 I CB 0.908 38.949 38.000 0.068 0.000 1.326 95 I HN 0.635 nan 8.210 nan 0.000 0.462 96 A N 5.008 127.927 122.820 0.164 0.000 2.328 96 A HA 0.760 5.081 4.320 0.003 0.000 0.284 96 A C -0.019 177.610 177.584 0.074 0.000 1.160 96 A CA -0.071 52.051 52.037 0.141 0.000 0.818 96 A CB 0.326 19.445 19.000 0.199 0.000 1.087 96 A HN 0.647 nan 8.150 nan 0.000 0.504 97 T N 1.461 116.050 114.554 0.058 0.000 2.916 97 T HA 0.468 4.820 4.350 0.003 0.000 0.298 97 T C -0.231 174.487 174.700 0.030 0.000 1.031 97 T CA -0.161 61.960 62.100 0.035 0.000 0.993 97 T CB 1.767 70.651 68.868 0.026 0.000 1.045 97 T HN 0.724 nan 8.240 nan 0.000 0.454 98 D N 0.026 120.440 120.400 0.023 0.000 2.479 98 D HA 0.356 4.997 4.640 0.003 0.000 0.216 98 D C 1.500 177.808 176.300 0.013 0.000 1.110 98 D CA 0.616 54.627 54.000 0.019 0.000 0.841 98 D CB 0.171 40.982 40.800 0.019 0.000 1.040 98 D HN 0.879 nan 8.370 nan 0.000 0.505 99 G N 0.572 109.378 108.800 0.010 0.000 3.047 99 G HA2 -0.275 3.687 3.960 0.003 0.000 0.203 99 G HA3 -0.275 3.687 3.960 0.003 0.000 0.203 99 G C 1.405 176.308 174.900 0.004 0.000 1.444 99 G CA 0.524 45.628 45.100 0.007 0.000 1.020 99 G HN 0.682 nan 8.290 nan 0.000 0.563 100 K N 0.822 121.225 120.400 0.005 0.000 2.589 100 K HA 0.615 4.936 4.320 0.003 0.000 0.192 100 K C 0.701 177.302 176.600 0.002 0.000 1.029 100 K CA 1.911 58.199 56.287 0.003 0.000 1.031 100 K CB -0.119 32.383 32.500 0.004 0.000 0.821 100 K HN 0.872 nan 8.250 nan 0.000 0.502 101 K N -1.368 119.033 120.400 0.002 0.000 2.685 101 K HA 0.311 4.632 4.320 0.003 0.000 0.290 101 K C -2.050 174.549 176.600 -0.002 0.000 1.018 101 K CA -0.633 55.653 56.287 -0.002 0.000 0.860 101 K CB 1.611 34.112 32.500 0.002 0.000 1.498 101 K HN 0.222 nan 8.250 nan 0.000 0.390 102 Q N 2.046 121.837 119.800 -0.014 0.000 2.327 102 Q HA 0.475 4.816 4.340 0.003 0.000 0.265 102 Q C -2.085 173.880 176.000 -0.058 0.000 0.993 102 Q CA -0.777 55.014 55.803 -0.021 0.000 0.885 102 Q CB 2.347 31.074 28.738 -0.018 0.000 1.379 102 Q HN 0.310 nan 8.270 nan 0.000 0.408 103 V N 2.439 122.303 119.914 -0.084 0.000 2.483 103 V HA 0.528 4.650 4.120 0.003 0.000 0.297 103 V C -0.696 175.189 176.094 -0.348 0.000 1.027 103 V CA -0.626 61.533 62.300 -0.235 0.000 0.855 103 V CB 1.917 33.602 31.823 -0.230 0.000 0.995 103 V HN 0.761 nan 8.190 nan 0.000 0.424 104 S N 4.696 120.152 115.700 -0.406 0.000 2.449 104 S HA 0.793 5.265 4.470 0.003 0.000 0.310 104 S C -0.679 173.679 174.600 -0.403 0.000 1.096 104 S CA -0.311 57.729 58.200 -0.267 0.000 1.095 104 S CB 0.716 63.852 63.200 -0.105 0.000 1.007 104 S HN 0.447 nan 8.310 nan 0.000 0.474 108 Q N 3.445 123.143 119.800 -0.171 0.000 2.050 108 Q HA 0.026 4.367 4.340 0.003 0.000 0.202 108 Q C 1.783 177.577 176.000 -0.342 0.000 0.980 108 Q CA 1.683 57.408 55.803 -0.131 0.000 0.840 108 Q CB -0.356 28.356 28.738 -0.043 0.000 0.898 108 Q HN 0.974 nan 8.270 nan 0.000 0.424 109 G N 1.004 109.366 108.800 -0.730 0.000 2.634 109 G HA2 -0.406 3.556 3.960 0.003 0.000 0.318 109 G HA3 -0.406 3.556 3.960 0.003 0.000 0.318 109 G C 0.529 175.228 174.900 -0.335 0.000 1.207 109 G CA 1.612 46.350 45.100 -0.602 0.000 0.987 109 G HN 0.790 nan 8.290 nan 0.000 0.547 113 A N -1.168 121.557 122.820 -0.159 0.000 2.123 113 A HA 0.297 4.619 4.320 0.003 0.000 0.214 113 A C 0.628 178.230 177.584 0.030 0.000 1.152 113 A CA 0.476 52.375 52.037 -0.230 0.000 0.728 113 A CB -0.427 18.143 19.000 -0.716 0.000 0.814 113 A HN 0.831 nan 8.150 nan 0.000 0.464 114 W N 0.542 121.819 121.300 -0.037 0.000 2.216 114 W HA 0.471 5.132 4.660 0.002 0.000 0.326 114 W C -0.048 176.574 176.519 0.172 0.000 1.319 114 W CA -0.796 56.684 57.345 0.225 0.000 1.213 114 W CB 0.489 30.089 29.460 0.232 0.000 1.171 114 W HN 0.204 nan 8.180 nan 0.000 0.557 115 A N 9.137 132.045 122.820 0.147 0.000 2.644 115 A HA 0.459 4.781 4.320 0.003 0.000 0.343 115 A C -2.324 175.058 177.584 -0.337 0.000 1.324 115 A CA -1.364 50.615 52.037 -0.096 0.000 0.846 115 A CB -0.328 18.695 19.000 0.038 0.000 1.128 115 A HN 0.425 nan 8.150 nan 0.000 0.484 116 P HA 0.211 nan 4.420 nan 0.000 0.271 116 P C -0.697 176.529 177.300 -0.123 0.000 1.216 116 P CA 0.106 62.807 63.100 -0.664 0.000 0.776 116 P CB 0.744 31.915 31.700 -0.882 0.000 0.881 117 Q N 1.541 121.405 119.800 0.106 0.000 2.304 117 Q HA 0.431 4.773 4.340 0.003 0.000 0.270 117 Q C -1.532 174.615 176.000 0.246 0.000 1.035 117 Q CA -0.932 54.955 55.803 0.140 0.000 0.781 117 Q CB 1.386 30.211 28.738 0.146 0.000 1.261 117 Q HN 0.223 nan 8.270 nan 0.000 0.444 118 L N 3.999 125.319 121.223 0.162 0.000 2.325 118 L HA 0.393 4.734 4.340 0.003 0.000 0.284 118 L C 0.592 177.602 176.870 0.233 0.000 1.089 118 L CA 0.704 55.636 54.840 0.152 0.000 0.836 118 L CB 0.621 42.725 42.059 0.075 0.000 1.184 118 L HN 0.931 nan 8.230 nan 0.000 0.444 119 A N 4.139 127.180 122.820 0.369 0.000 1.825 119 A HA -0.026 4.295 4.320 0.003 0.000 0.214 119 A C 0.717 178.433 177.584 0.220 0.000 1.206 119 A CA 1.215 53.449 52.037 0.328 0.000 0.609 119 A CB -0.315 18.951 19.000 0.442 0.000 0.851 119 A HN 0.714 nan 8.150 nan 0.000 0.445 120 D N -1.917 118.618 120.400 0.224 0.000 2.592 120 D HA 0.454 5.096 4.640 0.003 0.000 0.259 120 D C -0.734 175.512 176.300 -0.091 0.000 1.144 120 D CA -0.394 53.603 54.000 -0.005 0.000 1.080 120 D CB 0.692 41.396 40.800 -0.160 0.000 1.225 120 D HN 0.100 nan 8.370 nan 0.000 0.619 121 E N -0.625 119.427 120.200 -0.247 0.000 2.216 121 E HA 0.411 4.763 4.350 0.003 0.000 0.279 121 E C -1.624 174.740 176.600 -0.394 0.000 0.997 121 E CA -0.400 55.900 56.400 -0.166 0.000 0.817 121 E CB 0.435 30.083 29.700 -0.087 0.000 1.096 121 E HN 0.326 nan 8.360 nan 0.000 0.393 122 Y N 1.023 121.314 120.300 -0.015 0.000 2.545 122 Y HA 0.317 4.868 4.550 0.002 0.000 0.348 122 Y C 1.444 177.295 175.900 -0.082 0.000 1.002 122 Y CA -0.832 57.257 58.100 -0.020 0.000 1.039 122 Y CB 2.036 40.479 38.460 -0.028 0.000 1.271 122 Y HN 0.688 nan 8.280 nan 0.000 0.467 123 E N 1.239 121.473 120.200 0.057 0.000 2.046 123 E HA -0.095 4.257 4.350 0.003 0.000 0.190 123 E C -0.776 175.566 176.600 -0.430 0.000 0.982 123 E CA 1.139 57.431 56.400 -0.179 0.000 0.800 123 E CB 0.172 29.799 29.700 -0.121 0.000 0.756 123 E HN 0.610 nan 8.360 nan 0.000 0.449 124 Y N -0.554 119.645 120.300 -0.168 0.000 2.393 124 Y HA 0.451 5.002 4.550 0.003 0.000 0.341 124 Y C -0.715 175.060 175.900 -0.208 0.000 0.988 124 Y CA -0.997 56.985 58.100 -0.197 0.000 1.078 124 Y CB 2.167 40.483 38.460 -0.240 0.000 1.203 124 Y HN -0.271 nan 8.280 nan 0.000 0.453 125 V N 2.672 122.527 119.914 -0.098 0.000 2.443 125 V HA 0.209 4.330 4.120 0.003 0.000 0.293 125 V C -1.130 174.693 176.094 -0.451 0.000 1.021 125 V CA -0.869 61.205 62.300 -0.377 0.000 0.848 125 V CB 1.270 32.775 31.823 -0.529 0.000 0.998 125 V HN 0.785 nan 8.190 nan 0.000 0.424 126 H N 4.870 123.588 119.070 -0.588 0.000 2.556 126 H HA 0.574 5.131 4.556 0.003 0.000 0.310 126 H C -1.306 173.599 175.328 -0.705 0.000 1.057 126 H CA -0.487 55.204 56.048 -0.595 0.000 1.264 126 H CB 0.665 29.923 29.762 -0.841 0.000 1.404 126 H HN 0.487 nan 8.280 nan 0.000 0.462 127 F N 4.261 124.023 119.950 -0.313 0.000 2.361 127 F HA 0.193 4.722 4.527 0.002 0.000 0.364 127 F C 0.961 176.690 175.800 -0.119 0.000 1.117 127 F CA -0.312 57.520 58.000 -0.280 0.000 1.071 127 F CB 1.286 40.225 39.000 -0.101 0.000 1.188 127 F HN 0.612 nan 8.300 nan 0.000 0.464 128 S N 1.144 117.013 115.700 0.281 0.000 3.641 128 S HA 0.389 4.860 4.470 0.003 0.000 0.180 128 S C 0.434 175.347 174.600 0.521 0.000 0.854 128 S CA 0.140 58.515 58.200 0.292 0.000 1.343 128 S CB -0.011 63.347 63.200 0.263 0.000 0.685 128 S HN 0.455 nan 8.310 nan 0.000 0.724 129 T N -0.733 114.160 114.554 0.566 0.000 2.875 129 T HA 0.728 5.079 4.350 0.003 0.000 0.284 129 T C 0.319 175.426 174.700 0.678 0.000 0.995 129 T CA -0.042 62.382 62.100 0.540 0.000 1.060 129 T CB 0.614 69.711 68.868 0.382 0.000 0.967 129 T HN 1.721 nan 8.240 nan 0.000 0.476 130 G N 2.137 111.120 108.800 0.305 0.000 2.369 130 G HA2 0.373 4.334 3.960 0.003 0.000 0.295 130 G HA3 0.373 4.334 3.960 0.003 0.000 0.295 130 G C -3.485 171.091 174.900 -0.540 0.000 1.298 130 G CA -0.904 44.209 45.100 0.022 0.000 0.940 130 G HN 0.753 nan 8.290 nan 0.000 0.536 131 P HA 0.356 nan 4.420 nan 0.000 0.290 131 P C 0.044 177.079 177.300 -0.442 0.000 1.275 131 P CA -0.166 62.726 63.100 -0.346 0.000 0.841 131 P CB 0.719 32.359 31.700 -0.100 0.000 1.042 132 N N -0.089 118.433 118.700 -0.297 0.000 2.735 132 N HA -0.236 4.506 4.740 0.003 0.000 0.248 132 N C 0.110 175.527 175.510 -0.155 0.000 1.083 132 N CA 0.329 53.259 53.050 -0.199 0.000 0.703 132 N CB -1.625 36.758 38.487 -0.173 0.000 1.005 132 N HN 0.431 nan 8.380 nan 0.000 0.550 133 Y N -0.121 120.038 120.300 -0.235 0.000 2.263 133 Y HA 0.045 4.597 4.550 0.003 0.000 0.292 133 Y C 2.194 177.575 175.900 -0.865 0.000 1.130 133 Y CA 0.502 58.245 58.100 -0.595 0.000 1.179 133 Y CB -0.493 37.748 38.460 -0.363 0.000 0.998 133 Y HN 0.322 nan 8.280 nan 0.000 0.532 134 L N 0.266 121.225 121.223 -0.441 0.000 2.131 134 L HA -0.115 4.226 4.340 0.003 0.000 0.210 134 L C 0.880 177.410 176.870 -0.566 0.000 1.092 134 L CA 1.362 55.702 54.840 -0.833 0.000 0.759 134 L CB -0.708 41.086 42.059 -0.443 0.000 0.903 134 L HN 0.039 nan 8.230 nan 0.000 0.435 138 K N 1.445 121.653 120.400 -0.320 0.000 2.103 138 K HA -0.145 4.177 4.320 0.003 0.000 0.207 138 K C 2.047 178.569 176.600 -0.130 0.000 1.048 138 K CA 1.992 58.152 56.287 -0.213 0.000 0.930 138 K CB -0.157 32.218 32.500 -0.209 0.000 0.716 138 K HN 0.669 nan 8.250 nan 0.000 0.444 139 S N 0.612 116.241 115.700 -0.117 0.000 2.478 139 S HA 0.048 4.519 4.470 0.003 0.000 0.222 139 S C 1.070 175.642 174.600 -0.046 0.000 1.008 139 S CA -0.324 57.832 58.200 -0.073 0.000 0.928 139 S CB -0.553 62.606 63.200 -0.069 0.000 0.781 139 S HN 0.335 nan 8.310 nan 0.000 0.518 140 I N -1.392 119.156 120.570 -0.037 0.000 2.664 140 I HA 0.538 4.709 4.170 0.003 0.000 0.308 140 I C 0.863 176.969 176.117 -0.018 0.000 0.984 140 I CA -1.177 60.115 61.300 -0.013 0.000 1.213 140 I CB 1.323 39.332 38.000 0.016 0.000 1.379 140 I HN -0.191 nan 8.210 nan 0.000 0.501 141 R N 1.830 122.318 120.500 -0.020 0.000 2.362 141 R HA 0.260 4.601 4.340 0.003 0.000 0.227 141 R C 0.363 176.629 176.300 -0.056 0.000 0.905 141 R CA -0.191 55.889 56.100 -0.033 0.000 1.067 141 R CB 0.402 30.682 30.300 -0.033 0.000 1.078 141 R HN 0.712 nan 8.270 nan 0.000 0.516 142 S N 1.385 117.052 115.700 -0.054 0.000 2.580 142 S HA 0.041 4.512 4.470 0.003 0.000 0.266 142 S C 0.158 174.674 174.600 -0.140 0.000 1.354 142 S CA 0.091 58.227 58.200 -0.107 0.000 1.008 142 S CB 0.624 63.785 63.200 -0.066 0.000 0.898 142 S HN 0.024 nan 8.310 nan 0.000 0.555 143 K N 1.565 121.788 120.400 -0.294 0.000 2.338 143 K HA 0.258 4.580 4.320 0.003 0.000 0.290 143 K C -0.557 176.027 176.600 -0.027 0.000 1.069 143 K CA 0.358 56.473 56.287 -0.286 0.000 0.941 143 K CB -0.093 31.903 32.500 -0.840 0.000 1.023 143 K HN 0.380 nan 8.250 nan 0.000 0.477 144 I N 4.680 125.309 120.570 0.097 0.000 2.342 144 I HA 0.181 4.353 4.170 0.003 0.000 0.291 144 I C -0.316 175.910 176.117 0.182 0.000 1.010 144 I CA -0.855 60.534 61.300 0.148 0.000 1.308 144 I CB 0.831 38.979 38.000 0.247 0.000 1.400 144 I HN 0.341 nan 8.210 nan 0.000 0.488 145 I N 7.294 127.905 120.570 0.069 0.000 2.339 145 I HA 0.199 4.371 4.170 0.003 0.000 0.290 145 I C -0.423 175.580 176.117 -0.190 0.000 0.994 145 I CA -0.235 61.019 61.300 -0.078 0.000 1.191 145 I CB 0.888 38.781 38.000 -0.179 0.000 1.343 145 I HN 0.272 nan 8.210 nan 0.000 0.458 146 F N 6.741 126.466 119.950 -0.374 0.000 2.371 146 F HA 0.446 4.974 4.527 0.002 0.000 0.363 146 F C 0.004 175.414 175.800 -0.649 0.000 1.122 146 F CA -0.841 56.800 58.000 -0.598 0.000 1.129 146 F CB 0.564 39.169 39.000 -0.658 0.000 1.173 146 F HN 0.453 nan 8.300 nan 0.000 0.489 147 D N 8.687 128.570 120.400 -0.861 0.000 2.656 147 D HA 0.305 4.947 4.640 0.003 0.000 0.303 147 D C -2.018 173.973 176.300 -0.515 0.000 1.199 147 D CA -1.970 51.611 54.000 -0.699 0.000 0.797 147 D CB 0.886 41.435 40.800 -0.417 0.000 1.170 147 D HN 0.236 nan 8.370 nan 0.000 0.509 148 P HA -0.096 nan 4.420 nan 0.000 0.222 148 P C 0.399 177.674 177.300 -0.042 0.000 1.147 148 P CA 0.538 63.448 63.100 -0.317 0.000 0.790 148 P CB 0.332 31.760 31.700 -0.453 0.000 0.780 149 S N 0.058 115.717 115.700 -0.069 0.000 3.938 149 S HA -0.295 4.177 4.470 0.003 0.000 0.624 149 S C 1.389 176.049 174.600 0.101 0.000 2.186 149 S CA 1.634 59.858 58.200 0.040 0.000 4.144 149 S CB -1.888 61.349 63.200 0.063 0.000 0.230 149 S HN 0.256 nan 8.310 nan 0.000 0.755 150 Q N 1.583 121.450 119.800 0.112 0.000 2.439 150 Q HA 0.001 4.343 4.340 0.003 0.000 0.211 150 Q C 1.521 177.626 176.000 0.176 0.000 0.978 150 Q CA 1.334 57.221 55.803 0.140 0.000 0.897 150 Q CB -0.192 28.601 28.738 0.092 0.000 0.956 150 Q HN 0.604 nan 8.270 nan 0.000 0.483 151 E N -0.118 120.189 120.200 0.178 0.000 2.465 151 E HA -0.019 4.332 4.350 0.003 0.000 0.191 151 E C 1.106 177.897 176.600 0.319 0.000 1.053 151 E CA -0.250 56.283 56.400 0.221 0.000 0.869 151 E CB 0.102 29.931 29.700 0.216 0.000 0.977 151 E HN 0.265 nan 8.360 nan 0.000 0.483 152 I N 1.501 122.227 120.570 0.259 0.000 2.185 152 I HA -0.343 3.829 4.170 0.003 0.000 0.246 152 I C 1.920 178.165 176.117 0.213 0.000 1.088 152 I CA 1.733 63.172 61.300 0.231 0.000 1.347 152 I CB -0.137 37.890 38.000 0.044 0.000 1.041 152 I HN 0.264 nan 8.210 nan 0.000 0.415 153 H N 0.871 120.057 119.070 0.193 0.000 2.489 153 H HA -0.127 4.431 4.556 0.003 0.000 0.293 153 H C 1.991 177.385 175.328 0.110 0.000 1.066 153 H CA 1.545 57.672 56.048 0.132 0.000 1.305 153 H CB -0.242 29.571 29.762 0.085 0.000 1.386 153 H HN 0.553 nan 8.280 nan 0.000 0.551 154 K N 0.172 120.681 120.400 0.181 0.000 2.366 154 K HA -0.053 4.269 4.320 0.003 0.000 0.198 154 K C -0.180 176.374 176.600 -0.075 0.000 1.044 154 K CA 0.315 56.602 56.287 -0.000 0.000 0.973 154 K CB 0.066 32.491 32.500 -0.126 0.000 0.767 154 K HN 0.077 nan 8.250 nan 0.000 0.475 155 Y N 2.511 122.884 120.300 0.122 0.000 2.299 155 Y HA 0.106 4.658 4.550 0.003 0.000 0.326 155 Y C 0.975 176.922 175.900 0.078 0.000 1.164 155 Y CA -0.736 57.436 58.100 0.120 0.000 1.234 155 Y CB 1.277 39.859 38.460 0.203 0.000 1.219 155 Y HN 0.087 nan 8.280 nan 0.000 0.497 156 S N 1.777 117.599 115.700 0.203 0.000 2.634 156 S HA 0.161 4.633 4.470 0.003 0.000 0.261 156 S C 1.318 175.973 174.600 0.092 0.000 1.271 156 S CA -0.653 57.611 58.200 0.107 0.000 0.985 156 S CB 1.136 64.373 63.200 0.063 0.000 0.968 156 S HN 0.852 nan 8.310 nan 0.000 0.568 157 K N 0.371 120.786 120.400 0.024 0.000 2.020 157 K HA -0.213 4.108 4.320 0.003 0.000 0.212 157 K C 1.156 177.748 176.600 -0.014 0.000 1.050 157 K CA 2.206 58.476 56.287 -0.028 0.000 0.929 157 K CB -0.504 31.962 32.500 -0.056 0.000 0.714 157 K HN 0.668 nan 8.250 nan 0.000 0.443 158 D N 0.453 120.856 120.400 0.005 0.000 2.144 158 D HA -0.119 4.523 4.640 0.003 0.000 0.200 158 D C 1.777 178.095 176.300 0.029 0.000 0.978 158 D CA 1.089 55.093 54.000 0.006 0.000 0.833 158 D CB -0.060 40.739 40.800 -0.002 0.000 0.961 158 D HN 0.401 nan 8.370 nan 0.000 0.470 159 E N 0.274 120.516 120.200 0.070 0.000 2.077 159 E HA -0.095 4.256 4.350 0.003 0.000 0.193 159 E C 2.345 179.009 176.600 0.106 0.000 0.989 159 E CA 0.413 56.883 56.400 0.117 0.000 0.800 159 E CB -0.027 29.827 29.700 0.256 0.000 0.746 159 E HN 0.248 nan 8.360 nan 0.000 0.452 160 L N 0.898 122.199 121.223 0.130 0.000 2.017 160 L HA -0.209 4.133 4.340 0.003 0.000 0.208 160 L C 2.421 179.421 176.870 0.216 0.000 1.073 160 L CA 1.346 56.288 54.840 0.169 0.000 0.745 160 L CB -0.294 41.879 42.059 0.190 0.000 0.894 160 L HN 0.054 nan 8.230 nan 0.000 0.432 161 K N -0.018 120.441 120.400 0.099 0.000 2.057 161 K HA -0.241 4.080 4.320 0.003 0.000 0.207 161 K C 2.128 178.815 176.600 0.145 0.000 1.049 161 K CA 1.419 57.786 56.287 0.134 0.000 0.931 161 K CB -0.081 32.438 32.500 0.032 0.000 0.714 161 K HN 0.004 nan 8.250 nan 0.000 0.440 162 K N 0.777 121.211 120.400 0.058 0.000 2.009 162 K HA -0.165 4.156 4.320 0.003 0.000 0.210 162 K C 1.847 178.438 176.600 -0.015 0.000 1.049 162 K CA 1.416 57.703 56.287 0.000 0.000 0.929 162 K CB -0.459 32.010 32.500 -0.052 0.000 0.714 162 K HN -0.032 nan 8.250 nan 0.000 0.440 163 F N 1.044 120.828 119.950 -0.278 0.000 2.134 163 F HA -0.134 4.394 4.527 0.002 0.000 0.299 163 F C 2.357 177.882 175.800 -0.459 0.000 1.097 163 F CA 1.959 59.616 58.000 -0.571 0.000 1.264 163 F CB -0.944 37.311 39.000 -1.241 0.000 1.001 163 F HN 0.377 nan 8.300 nan 0.000 0.479 164 H N -0.212 118.801 119.070 -0.094 0.000 2.326 164 H HA -0.102 4.456 4.556 0.003 0.000 0.301 164 H C 2.107 177.502 175.328 0.112 0.000 1.081 164 H CA 2.387 58.497 56.048 0.104 0.000 1.334 164 H CB -0.225 29.762 29.762 0.376 0.000 1.385 164 H HN 0.345 nan 8.280 nan 0.000 0.504 165 E N 0.084 120.313 120.200 0.048 0.000 2.150 165 E HA -0.101 4.250 4.350 0.003 0.000 0.193 165 E C 2.292 178.868 176.600 -0.040 0.000 0.985 165 E CA 1.331 57.709 56.400 -0.037 0.000 0.814 165 E CB -0.081 29.643 29.700 0.040 0.000 0.752 165 E HN 0.782 nan 8.360 nan 0.000 0.466 166 I N -0.443 120.120 120.570 -0.011 0.000 2.928 166 I HA -0.001 4.171 4.170 0.003 0.000 0.266 166 I C 0.999 177.142 176.117 0.043 0.000 1.234 166 I CA -0.119 61.181 61.300 -0.001 0.000 1.483 166 I CB -0.203 37.775 38.000 -0.036 0.000 1.097 166 I HN -0.135 nan 8.210 nan 0.000 0.455 167 S N 0.747 116.479 115.700 0.054 0.000 2.564 167 S HA 0.125 4.596 4.470 0.003 0.000 0.278 167 S C -0.116 174.537 174.600 0.089 0.000 1.333 167 S CA -0.598 57.665 58.200 0.104 0.000 1.048 167 S CB 0.703 63.966 63.200 0.105 0.000 0.900 167 S HN 0.401 nan 8.310 nan 0.000 0.505 171 I N 2.169 122.228 120.570 -0.852 0.000 2.619 171 I HA 0.823 4.995 4.170 0.003 0.000 0.292 171 I C -2.008 173.525 176.117 -0.972 0.000 1.100 171 I CA -0.650 60.266 61.300 -0.640 0.000 1.043 171 I CB 1.055 38.884 38.000 -0.284 0.000 1.239 171 I HN 0.636 nan 8.210 nan 0.000 0.420 172 F N 4.561 124.409 119.950 -0.171 0.000 2.662 172 F HA 0.467 4.995 4.527 0.003 0.000 0.312 172 F C -0.261 175.493 175.800 -0.077 0.000 1.113 172 F CA -0.835 57.082 58.000 -0.138 0.000 0.951 172 F CB 1.219 40.156 39.000 -0.105 0.000 1.344 172 F HN 0.535 nan 8.300 nan 0.000 0.462 173 N N -0.582 118.232 118.700 0.190 0.000 2.491 173 N HA 0.182 4.923 4.740 0.003 0.000 0.279 173 N C 0.279 175.887 175.510 0.164 0.000 1.236 173 N CA -0.391 52.732 53.050 0.122 0.000 0.982 173 N CB 0.331 38.875 38.487 0.095 0.000 1.194 173 N HN 0.692 nan 8.380 nan 0.000 0.582 174 D N -1.257 119.227 120.400 0.139 0.000 2.104 174 D HA -0.267 4.375 4.640 0.003 0.000 0.194 174 D C 1.596 178.001 176.300 0.175 0.000 0.994 174 D CA 1.694 55.791 54.000 0.161 0.000 0.830 174 D CB -0.239 40.641 40.800 0.132 0.000 0.959 174 D HN 0.718 nan 8.370 nan 0.000 0.452 175 H N 0.261 119.378 119.070 0.079 0.000 2.321 175 H HA -0.008 4.550 4.556 0.003 0.000 0.300 175 H C 1.818 177.168 175.328 0.037 0.000 1.087 175 H CA 2.033 58.114 56.048 0.056 0.000 1.319 175 H CB -0.073 29.725 29.762 0.059 0.000 1.379 175 H HN 0.265 nan 8.280 nan 0.000 0.501 176 E N -1.077 119.126 120.200 0.005 0.000 2.150 176 E HA -0.194 4.157 4.350 0.003 0.000 0.193 176 E C 1.620 178.092 176.600 -0.214 0.000 0.985 176 E CA 0.933 57.295 56.400 -0.062 0.000 0.814 176 E CB -0.189 29.598 29.700 0.145 0.000 0.752 176 E HN 0.521 nan 8.360 nan 0.000 0.466 177 Y N 1.714 121.813 120.300 -0.334 0.000 2.242 177 Y HA -0.128 4.424 4.550 0.003 0.000 0.291 177 Y C 1.945 177.628 175.900 -0.361 0.000 1.137 177 Y CA 1.405 59.170 58.100 -0.559 0.000 1.181 177 Y CB 0.088 38.356 38.460 -0.321 0.000 0.989 177 Y HN -0.156 nan 8.280 nan 0.000 0.527 178 R N -0.871 119.444 120.500 -0.309 0.000 2.081 178 R HA -0.127 4.214 4.340 0.003 0.000 0.235 178 R C 2.178 178.248 176.300 -0.383 0.000 1.131 178 R CA 1.630 57.520 56.100 -0.350 0.000 0.960 178 R CB -0.777 29.401 30.300 -0.202 0.000 0.856 178 R HN 0.252 nan 8.270 nan 0.000 0.436 179 V N 1.084 120.755 119.914 -0.405 0.000 2.295 179 V HA -0.262 3.859 4.120 0.003 0.000 0.246 179 V C 2.000 177.897 176.094 -0.329 0.000 1.049 179 V CA 1.841 63.922 62.300 -0.365 0.000 1.024 179 V CB -0.633 30.931 31.823 -0.432 0.000 0.648 179 V HN 0.193 nan 8.190 nan 0.000 0.447 180 F N 1.409 121.047 119.950 -0.520 0.000 2.046 180 F HA -0.224 4.305 4.527 0.002 0.000 0.297 180 F C 2.665 178.173 175.800 -0.487 0.000 1.123 180 F CA 2.014 59.700 58.000 -0.522 0.000 1.199 180 F CB -0.440 38.045 39.000 -0.859 0.000 0.972 180 F HN -0.073 nan 8.300 nan 0.000 0.474 181 R N 0.336 120.440 120.500 -0.660 0.000 2.113 181 R HA -0.198 4.144 4.340 0.003 0.000 0.244 181 R C 1.389 177.397 176.300 -0.486 0.000 1.142 181 R CA 1.539 57.254 56.100 -0.642 0.000 0.953 181 R CB -0.748 29.174 30.300 -0.630 0.000 0.860 181 R HN 0.480 nan 8.270 nan 0.000 0.438 185 G N 2.042 110.655 108.800 -0.312 0.000 2.148 185 G HA2 -0.192 3.770 3.960 0.003 0.000 0.254 185 G HA3 -0.192 3.770 3.960 0.003 0.000 0.254 185 G C -0.091 174.684 174.900 -0.209 0.000 0.981 185 G CA 0.339 45.307 45.100 -0.220 0.000 0.670 185 G HN 0.835 nan 8.290 nan 0.000 0.528 186 L N 1.511 122.564 121.223 -0.283 0.000 2.276 186 L HA 0.410 4.752 4.340 0.003 0.000 0.286 186 L C 1.887 178.640 176.870 -0.195 0.000 1.061 186 L CA -0.038 54.685 54.840 -0.194 0.000 0.807 186 L CB 1.447 43.402 42.059 -0.173 0.000 1.177 186 L HN 0.274 nan 8.230 nan 0.000 0.429 187 S N 0.545 116.175 115.700 -0.116 0.000 2.395 187 S HA -0.013 4.458 4.470 0.003 0.000 0.225 187 S C 0.815 175.375 174.600 -0.068 0.000 1.027 187 S CA 0.321 58.459 58.200 -0.104 0.000 0.965 187 S CB 0.002 63.167 63.200 -0.059 0.000 0.812 187 S HN 0.694 nan 8.310 nan 0.000 0.482 188 S N 1.194 116.891 115.700 -0.006 0.000 2.634 188 S HA 0.764 5.235 4.470 0.003 0.000 0.296 188 S C -3.438 171.230 174.600 0.113 0.000 1.104 188 S CA -1.732 56.499 58.200 0.052 0.000 0.920 188 S CB 1.093 64.347 63.200 0.090 0.000 1.111 188 S HN 0.057 nan 8.310 nan 0.000 0.493 189 P HA 0.386 nan 4.420 nan 0.000 0.275 189 P C -0.122 177.385 177.300 0.344 0.000 1.227 189 P CA -0.577 62.722 63.100 0.332 0.000 0.781 189 P CB 0.512 32.383 31.700 0.285 0.000 0.906 190 K N 0.653 121.358 120.400 0.509 0.000 2.305 190 K HA 0.084 4.405 4.320 0.003 0.000 0.199 190 K C 0.857 177.499 176.600 0.070 0.000 1.047 190 K CA 0.712 57.138 56.287 0.232 0.000 0.976 190 K CB 0.009 32.640 32.500 0.219 0.000 0.765 190 K HN 0.414 nan 8.250 nan 0.000 0.474 191 V N -2.333 117.566 119.914 -0.026 0.000 3.126 191 V HA 0.331 4.453 4.120 0.003 0.000 0.314 191 V C -0.189 175.910 176.094 0.009 0.000 1.138 191 V CA -1.168 61.076 62.300 -0.093 0.000 1.034 191 V CB 1.614 33.286 31.823 -0.251 0.000 1.075 191 V HN -0.099 nan 8.190 nan 0.000 0.442 192 T N 2.665 117.198 114.554 -0.034 0.000 2.849 192 T HA 0.305 4.657 4.350 0.003 0.000 0.289 192 T C 0.129 174.846 174.700 0.028 0.000 1.010 192 T CA 0.884 62.982 62.100 -0.004 0.000 1.161 192 T CB -0.314 68.478 68.868 -0.126 0.000 0.989 192 T HN 0.980 nan 8.240 nan 0.000 0.523 193 T N 4.189 118.822 114.554 0.132 0.000 2.921 193 T HA 0.506 4.857 4.350 0.003 0.000 0.297 193 T C -0.032 174.767 174.700 0.166 0.000 1.013 193 T CA -0.593 61.583 62.100 0.127 0.000 0.990 193 T CB 0.994 69.959 68.868 0.162 0.000 1.023 193 T HN 0.423 nan 8.240 nan 0.000 0.447 194 I N 2.791 123.395 120.570 0.057 0.000 2.359 194 I HA 0.505 4.677 4.170 0.003 0.000 0.294 194 I C -0.529 175.616 176.117 0.047 0.000 0.987 194 I CA -0.917 60.426 61.300 0.071 0.000 1.225 194 I CB 1.542 39.569 38.000 0.046 0.000 1.366 194 I HN 0.252 nan 8.210 nan 0.000 0.466 195 V N 4.799 124.760 119.914 0.078 0.000 2.376 195 V HA 0.270 4.391 4.120 0.003 0.000 0.287 195 V C 0.308 176.401 176.094 -0.002 0.000 1.015 195 V CA -0.678 61.651 62.300 0.047 0.000 0.834 195 V CB 1.593 33.434 31.823 0.031 0.000 1.001 195 V HN 0.862 nan 8.190 nan 0.000 0.428 196 T N 0.789 115.301 114.554 -0.069 0.000 2.904 196 T HA 0.392 4.743 4.350 0.003 0.000 0.290 196 T C 0.166 174.838 174.700 -0.047 0.000 1.018 196 T CA -0.464 61.541 62.100 -0.158 0.000 1.075 196 T CB 1.300 70.002 68.868 -0.278 0.000 0.986 196 T HN 0.518 nan 8.240 nan 0.000 0.523 197 N N 0.300 118.971 118.700 -0.048 0.000 2.646 197 N HA 0.302 5.043 4.740 0.003 0.000 0.296 197 N C 1.015 176.526 175.510 0.001 0.000 1.886 197 N CA 0.605 53.659 53.050 0.006 0.000 0.855 197 N CB -0.022 38.485 38.487 0.033 0.000 1.336 197 N HN 1.155 nan 8.380 nan 0.000 0.496 198 G N 1.094 109.884 108.800 -0.016 0.000 2.684 198 G HA2 -0.504 3.457 3.960 0.003 0.000 0.342 198 G HA3 -0.504 3.457 3.960 0.003 0.000 0.342 198 G C 1.089 175.994 174.900 0.009 0.000 1.316 198 G CA 1.627 46.725 45.100 -0.004 0.000 0.994 198 G HN 0.619 nan 8.290 nan 0.000 0.541 199 E N -0.096 120.116 120.200 0.021 0.000 2.209 199 E HA -0.170 4.182 4.350 0.003 0.000 0.196 199 E C 2.501 179.124 176.600 0.038 0.000 0.993 199 E CA 2.121 58.540 56.400 0.031 0.000 0.819 199 E CB -0.458 29.259 29.700 0.028 0.000 0.745 199 E HN 0.754 nan 8.360 nan 0.000 0.477 200 R N -1.310 119.211 120.500 0.035 0.000 2.193 200 R HA 0.333 4.674 4.340 0.003 0.000 0.213 200 R C 1.473 177.810 176.300 0.062 0.000 1.055 200 R CA 0.460 56.585 56.100 0.043 0.000 0.995 200 R CB 0.278 30.600 30.300 0.037 0.000 0.893 200 R HN 0.537 nan 8.270 nan 0.000 0.459 201 G N 0.023 108.856 108.800 0.056 0.000 2.301 201 G HA2 -0.160 3.802 3.960 0.003 0.000 0.194 201 G HA3 -0.160 3.802 3.960 0.003 0.000 0.194 201 G C -1.054 173.865 174.900 0.031 0.000 1.266 201 G CA -0.350 44.802 45.100 0.086 0.000 1.210 201 G HN 0.332 nan 8.290 nan 0.000 0.524 202 S N -1.623 114.136 115.700 0.098 0.000 2.596 202 S HA 0.866 5.338 4.470 0.003 0.000 0.270 202 S C -0.783 173.935 174.600 0.197 0.000 1.155 202 S CA 0.335 58.564 58.200 0.049 0.000 0.827 202 S CB 1.809 64.923 63.200 -0.143 0.000 1.130 202 S HN 1.665 nan 8.310 nan 0.000 0.467 203 S N 0.499 116.279 115.700 0.135 0.000 2.542 203 S HA 0.762 5.234 4.470 0.003 0.000 0.293 203 S C -1.552 173.118 174.600 0.116 0.000 1.089 203 S CA -0.671 57.592 58.200 0.106 0.000 0.961 203 S CB 1.396 64.533 63.200 -0.105 0.000 1.062 203 S HN 0.839 nan 8.310 nan 0.000 0.483 204 L N 3.067 124.372 121.223 0.137 0.000 2.343 204 L HA 0.663 5.005 4.340 0.003 0.000 0.278 204 L C -1.532 175.367 176.870 0.048 0.000 0.996 204 L CA -0.236 54.714 54.840 0.184 0.000 0.831 204 L CB 0.009 42.271 42.059 0.338 0.000 1.232 204 L HN 0.548 nan 8.230 nan 0.000 0.413 208 G N 1.138 110.003 108.800 0.109 0.000 2.166 208 G HA2 -0.345 3.616 3.960 0.003 0.000 0.260 208 G HA3 -0.345 3.616 3.960 0.003 0.000 0.260 208 G C 0.279 175.203 174.900 0.040 0.000 0.986 208 G CA 0.706 45.859 45.100 0.090 0.000 0.683 208 G HN 0.345 nan 8.290 nan 0.000 0.527 209 K N -0.525 119.866 120.400 -0.016 0.000 2.340 209 K HA 0.606 4.927 4.320 0.003 0.000 0.244 209 K C -0.346 176.041 176.600 -0.356 0.000 0.973 209 K CA -0.936 55.211 56.287 -0.234 0.000 0.828 209 K CB 2.067 34.320 32.500 -0.412 0.000 1.226 209 K HN 0.082 nan 8.250 nan 0.000 0.437 210 K N 2.527 122.610 120.400 -0.529 0.000 2.394 210 K HA 0.265 4.586 4.320 0.003 0.000 0.260 210 K C -1.576 174.644 176.600 -0.633 0.000 0.967 210 K CA -0.519 55.382 56.287 -0.643 0.000 0.855 210 K CB 0.635 32.756 32.500 -0.632 0.000 1.101 210 K HN 0.451 nan 8.250 nan 0.000 0.433 211 Y N 2.261 122.404 120.300 -0.262 0.000 2.331 211 Y HA 0.243 4.794 4.550 0.003 0.000 0.338 211 Y C -0.094 175.643 175.900 -0.271 0.000 0.992 211 Y CA -0.703 57.247 58.100 -0.249 0.000 1.121 211 Y CB 1.317 39.714 38.460 -0.105 0.000 1.184 211 Y HN 0.509 nan 8.280 nan 0.000 0.469 212 D N 3.241 123.482 120.400 -0.265 0.000 2.177 212 D HA 0.289 4.930 4.640 0.003 0.000 0.247 212 D C -1.060 175.013 176.300 -0.379 0.000 1.063 212 D CA -0.201 53.687 54.000 -0.187 0.000 0.867 212 D CB 1.229 41.947 40.800 -0.136 0.000 1.168 212 D HN 0.313 nan 8.370 nan 0.000 0.445 213 F N 2.131 122.176 119.950 0.159 0.000 2.451 213 F HA 0.277 4.806 4.527 0.003 0.000 0.367 213 F C -2.050 173.906 175.800 0.260 0.000 1.100 213 F CA -2.008 56.168 58.000 0.292 0.000 1.171 213 F CB 1.383 40.545 39.000 0.270 0.000 1.405 213 F HN -0.085 nan 8.300 nan 0.000 0.482 214 P HA 0.053 nan 4.420 nan 0.000 0.265 214 P C -0.165 177.313 177.300 0.297 0.000 1.187 214 P CA 0.026 63.259 63.100 0.221 0.000 0.766 214 P CB 0.689 32.454 31.700 0.109 0.000 0.820 215 A N 3.975 126.907 122.820 0.187 0.000 2.407 215 A HA 0.283 4.605 4.320 0.003 0.000 0.248 215 A C 0.283 177.938 177.584 0.118 0.000 1.082 215 A CA -0.368 51.764 52.037 0.158 0.000 0.785 215 A CB -0.363 18.696 19.000 0.099 0.000 1.020 215 A HN 0.503 nan 8.150 nan 0.000 0.489 216 I N 2.527 123.134 120.570 0.061 0.000 2.416 216 I HA 0.187 4.359 4.170 0.003 0.000 0.288 216 I C -1.946 174.095 176.117 -0.126 0.000 1.051 216 I CA -1.735 59.498 61.300 -0.113 0.000 1.375 216 I CB 1.063 38.822 38.000 -0.402 0.000 1.407 216 I HN 0.418 nan 8.210 nan 0.000 0.516 217 P HA -0.016 nan 4.420 nan 0.000 0.258 217 P C -1.017 176.329 177.300 0.076 0.000 1.172 217 P CA 0.582 63.680 63.100 -0.003 0.000 0.762 217 P CB 0.371 32.069 31.700 -0.005 0.000 0.764 218 S N 1.474 117.245 115.700 0.118 0.000 2.570 218 S HA 0.665 5.136 4.470 0.003 0.000 0.286 218 S C -0.766 173.876 174.600 0.071 0.000 1.099 218 S CA -0.650 57.645 58.200 0.159 0.000 0.913 218 S CB 1.970 65.279 63.200 0.181 0.000 1.085 218 S HN 0.291 nan 8.310 nan 0.000 0.480 219 S N 0.531 116.256 115.700 0.042 0.000 2.736 219 S HA 0.803 5.275 4.470 0.003 0.000 0.285 219 S C -0.147 174.455 174.600 0.003 0.000 1.163 219 S CA 0.214 58.428 58.200 0.022 0.000 1.025 219 S CB 0.476 63.691 63.200 0.025 0.000 1.030 219 S HN 1.345 nan 8.310 nan 0.000 0.486 220 G N 2.891 111.691 108.800 0.000 0.000 2.368 220 G HA2 0.184 4.146 3.960 0.003 0.000 0.269 220 G HA3 0.184 4.146 3.960 0.003 0.000 0.269 220 G C -1.870 173.026 174.900 -0.006 0.000 1.291 220 G CA -0.724 44.371 45.100 -0.008 0.000 0.903 220 G HN 0.562 nan 8.290 nan 0.000 0.483 221 D N 0.858 121.251 120.400 -0.012 0.000 2.338 221 D HA 0.414 5.055 4.640 0.003 0.000 0.255 221 D C 1.816 178.113 176.300 -0.006 0.000 1.237 221 D CA 0.644 54.639 54.000 -0.008 0.000 0.883 221 D CB 1.084 41.877 40.800 -0.011 0.000 1.087 221 D HN 0.587 nan 8.370 nan 0.000 0.485 222 T N 0.224 114.780 114.554 0.003 0.000 3.129 222 T HA 0.076 4.427 4.350 0.003 0.000 0.251 222 T C 0.904 175.615 174.700 0.018 0.000 1.117 222 T CA -0.401 61.705 62.100 0.010 0.000 1.034 222 T CB -0.152 68.725 68.868 0.015 0.000 0.968 222 T HN 0.092 nan 8.240 nan 0.000 0.526 223 V N 2.233 122.156 119.914 0.016 0.000 2.529 223 V HA 0.444 4.565 4.120 0.003 0.000 0.292 223 V C 1.697 177.812 176.094 0.035 0.000 1.028 223 V CA 1.027 63.342 62.300 0.025 0.000 1.074 223 V CB -0.162 31.673 31.823 0.019 0.000 0.958 223 V HN 0.825 nan 8.190 nan 0.000 0.481 224 G N 4.201 113.033 108.800 0.053 0.000 2.148 224 G HA2 -0.255 3.707 3.960 0.003 0.000 0.254 224 G HA3 -0.255 3.707 3.960 0.003 0.000 0.254 224 G C 0.993 175.936 174.900 0.072 0.000 0.981 224 G CA 0.527 45.669 45.100 0.071 0.000 0.670 224 G HN 1.321 nan 8.290 nan 0.000 0.528 225 A N 0.133 122.988 122.820 0.058 0.000 1.940 225 A HA 0.266 4.587 4.320 0.003 0.000 0.219 225 A C 2.796 180.446 177.584 0.110 0.000 1.176 225 A CA 2.261 54.337 52.037 0.065 0.000 0.631 225 A CB -0.931 18.096 19.000 0.045 0.000 0.814 225 A HN 1.626 nan 8.150 nan 0.000 0.446 226 G N -0.302 108.557 108.800 0.098 0.000 2.432 226 G HA2 -0.228 3.733 3.960 0.003 0.000 0.219 226 G HA3 -0.228 3.733 3.960 0.003 0.000 0.219 226 G C 1.124 176.158 174.900 0.224 0.000 1.135 226 G CA 1.190 46.366 45.100 0.125 0.000 0.767 226 G HN 0.519 nan 8.290 nan 0.000 0.550 227 D N 0.574 121.092 120.400 0.196 0.000 2.162 227 D HA -0.020 4.622 4.640 0.003 0.000 0.203 227 D C 2.799 179.224 176.300 0.208 0.000 0.967 227 D CA 0.873 55.013 54.000 0.234 0.000 0.840 227 D CB -0.152 40.762 40.800 0.191 0.000 0.972 227 D HN 0.234 nan 8.370 nan 0.000 0.482 228 S N 0.714 116.500 115.700 0.143 0.000 2.370 228 S HA -0.156 4.316 4.470 0.003 0.000 0.226 228 S C 1.719 176.391 174.600 0.119 0.000 1.033 228 S CA 0.584 58.841 58.200 0.095 0.000 1.011 228 S CB -0.442 62.788 63.200 0.050 0.000 0.852 228 S HN 0.265 nan 8.310 nan 0.000 0.457 229 F N 2.494 122.465 119.950 0.035 0.000 2.095 229 F HA -0.145 4.383 4.527 0.003 0.000 0.298 229 F C 2.327 178.157 175.800 0.051 0.000 1.104 229 F CA 1.483 59.495 58.000 0.020 0.000 1.232 229 F CB -0.181 38.828 39.000 0.015 0.000 0.987 229 F HN -0.001 nan 8.300 nan 0.000 0.475 230 R N 0.080 120.774 120.500 0.324 0.000 2.096 230 R HA -0.124 4.217 4.340 0.003 0.000 0.235 230 R C 2.450 178.980 176.300 0.383 0.000 1.127 230 R CA 1.170 57.464 56.100 0.325 0.000 0.968 230 R CB -0.775 29.785 30.300 0.433 0.000 0.861 230 R HN 0.409 nan 8.270 nan 0.000 0.440 231 A N 0.522 123.514 122.820 0.286 0.000 1.902 231 A HA -0.067 4.254 4.320 0.003 0.000 0.217 231 A C 2.373 179.919 177.584 -0.065 0.000 1.181 231 A CA 1.675 53.760 52.037 0.080 0.000 0.623 231 A CB -1.079 17.800 19.000 -0.202 0.000 0.818 231 A HN 0.462 nan 8.150 nan 0.000 0.443 232 G N -0.250 108.440 108.800 -0.183 0.000 2.422 232 G HA2 -0.136 3.825 3.960 0.003 0.000 0.218 232 G HA3 -0.136 3.825 3.960 0.003 0.000 0.218 232 G C 1.467 176.269 174.900 -0.165 0.000 1.146 232 G CA 1.181 46.139 45.100 -0.236 0.000 0.769 232 G HN 0.462 nan 8.290 nan 0.000 0.547 233 L N -0.481 120.574 121.223 -0.280 0.000 2.017 233 L HA 0.021 4.362 4.340 0.003 0.000 0.208 233 L C 2.542 179.260 176.870 -0.253 0.000 1.073 233 L CA 1.542 56.173 54.840 -0.347 0.000 0.745 233 L CB -0.691 41.110 42.059 -0.430 0.000 0.894 233 L HN 0.291 nan 8.230 nan 0.000 0.432 234 Y N -1.457 118.874 120.300 0.052 0.000 2.373 234 Y HA -0.156 4.396 4.550 0.003 0.000 0.293 234 Y C 2.241 178.258 175.900 0.194 0.000 1.129 234 Y CA 1.202 59.401 58.100 0.165 0.000 1.226 234 Y CB -0.443 38.205 38.460 0.313 0.000 1.000 234 Y HN 0.229 nan 8.280 nan 0.000 0.549 235 L N 0.138 121.489 121.223 0.213 0.000 2.046 235 L HA -0.160 4.181 4.340 0.003 0.000 0.208 235 L C 2.340 179.366 176.870 0.259 0.000 1.077 235 L CA 2.021 56.970 54.840 0.182 0.000 0.747 235 L CB -1.081 40.970 42.059 -0.014 0.000 0.896 235 L HN 0.124 nan 8.230 nan 0.000 0.432 236 A N -0.513 122.413 122.820 0.176 0.000 1.877 236 A HA -0.159 4.162 4.320 0.003 0.000 0.216 236 A C 2.261 179.872 177.584 0.045 0.000 1.186 236 A CA 1.948 53.976 52.037 -0.016 0.000 0.620 236 A CB -0.936 17.858 19.000 -0.343 0.000 0.822 236 A HN 0.488 nan 8.150 nan 0.000 0.443 237 L N -2.104 119.167 121.223 0.081 0.000 2.042 237 L HA -0.220 4.121 4.340 0.003 0.000 0.210 237 L C 2.621 179.700 176.870 0.348 0.000 1.076 237 L CA 1.860 56.808 54.840 0.180 0.000 0.749 237 L CB -0.687 41.382 42.059 0.017 0.000 0.893 237 L HN 0.579 nan 8.230 nan 0.000 0.432 238 Y N 1.227 121.625 120.300 0.164 0.000 2.181 238 Y HA -0.210 4.341 4.550 0.003 0.000 0.288 238 Y C 2.236 178.071 175.900 -0.107 0.000 1.146 238 Y CA 1.480 59.416 58.100 -0.273 0.000 1.164 238 Y CB -0.248 37.939 38.460 -0.455 0.000 0.982 238 Y HN 0.217 nan 8.280 nan 0.000 0.515 239 N N 0.920 119.594 118.700 -0.044 0.000 2.449 239 N HA -0.026 4.716 4.740 0.003 0.000 0.191 239 N C -0.315 175.169 175.510 -0.044 0.000 1.161 239 N CA 0.437 53.433 53.050 -0.090 0.000 0.863 239 N CB 0.066 38.581 38.487 0.046 0.000 0.980 239 N HN 0.243 nan 8.380 nan 0.000 0.458 240 R N 0.526 121.027 120.500 0.001 0.000 3.423 240 R HA -0.143 4.199 4.340 0.003 0.000 0.271 240 R C -0.310 175.999 176.300 0.016 0.000 1.093 240 R CA 0.536 56.657 56.100 0.035 0.000 0.730 240 R CB -1.847 28.461 30.300 0.013 0.000 1.190 240 R HN 0.305 nan 8.270 nan 0.000 0.437 241 R N 0.325 120.820 120.500 -0.008 0.000 2.607 241 R HA 0.376 4.717 4.340 0.003 0.000 0.261 241 R C 0.949 177.206 176.300 -0.073 0.000 1.051 241 R CA -0.290 55.772 56.100 -0.064 0.000 1.110 241 R CB 0.743 30.953 30.300 -0.149 0.000 1.158 241 R HN 0.282 nan 8.270 nan 0.000 0.543 242 S N -0.106 115.534 115.700 -0.100 0.000 2.584 242 S HA 0.011 4.483 4.470 0.003 0.000 0.270 242 S C 1.391 175.906 174.600 -0.142 0.000 1.346 242 S CA -0.618 57.529 58.200 -0.088 0.000 1.018 242 S CB 0.529 63.682 63.200 -0.078 0.000 0.899 242 S HN 0.586 nan 8.310 nan 0.000 0.542 243 I N 1.112 121.615 120.570 -0.112 0.000 2.286 243 I HA -0.136 4.036 4.170 0.003 0.000 0.248 243 I C 2.380 178.369 176.117 -0.213 0.000 1.115 243 I CA 1.608 62.816 61.300 -0.152 0.000 1.392 243 I CB -0.862 37.070 38.000 -0.114 0.000 1.065 243 I HN 1.010 nan 8.210 nan 0.000 0.418 244 E N 0.234 120.343 120.200 -0.150 0.000 2.058 244 E HA -0.347 4.005 4.350 0.003 0.000 0.194 244 E C 2.233 178.722 176.600 -0.186 0.000 0.997 244 E CA 1.615 57.966 56.400 -0.082 0.000 0.801 244 E CB -0.121 29.600 29.700 0.034 0.000 0.746 244 E HN 0.355 nan 8.360 nan 0.000 0.450 245 K N 0.387 120.642 120.400 -0.242 0.000 2.044 245 K HA -0.081 4.241 4.320 0.003 0.000 0.210 245 K C 0.960 177.155 176.600 -0.674 0.000 1.049 245 K CA 1.260 57.281 56.287 -0.443 0.000 0.927 245 K CB -0.782 31.405 32.500 -0.521 0.000 0.713 245 K HN 0.236 nan 8.250 nan 0.000 0.443 249 Y N 2.280 122.393 120.300 -0.311 0.000 2.128 249 Y HA -0.141 4.411 4.550 0.003 0.000 0.284 249 Y C 2.527 178.237 175.900 -0.318 0.000 1.154 249 Y CA 1.925 59.865 58.100 -0.266 0.000 1.149 249 Y CB -1.355 36.942 38.460 -0.271 0.000 0.976 249 Y HN 0.242 nan 8.280 nan 0.000 0.505 250 G N -1.341 107.243 108.800 -0.359 0.000 2.418 250 G HA2 -0.233 3.728 3.960 0.003 0.000 0.217 250 G HA3 -0.233 3.728 3.960 0.003 0.000 0.217 250 G C 1.789 176.612 174.900 -0.128 0.000 1.158 250 G CA 1.588 46.331 45.100 -0.596 0.000 0.771 250 G HN 0.374 nan 8.290 nan 0.000 0.545 251 T N 1.288 115.814 114.554 -0.046 0.000 2.708 251 T HA -0.052 4.299 4.350 0.003 0.000 0.266 251 T C 2.387 177.132 174.700 0.076 0.000 1.037 251 T CA 1.083 63.250 62.100 0.112 0.000 1.146 251 T CB -0.134 68.712 68.868 -0.036 0.000 0.865 251 T HN 0.256 nan 8.240 nan 0.000 0.435 252 I N 0.285 120.870 120.570 0.025 0.000 2.233 252 I HA -0.063 4.108 4.170 0.003 0.000 0.243 252 I C 2.237 178.488 176.117 0.223 0.000 1.093 252 I CA 1.133 62.518 61.300 0.141 0.000 1.380 252 I CB -0.323 37.764 38.000 0.147 0.000 1.067 252 I HN 0.190 nan 8.210 nan 0.000 0.413 253 I N 0.836 121.474 120.570 0.113 0.000 2.179 253 I HA -0.279 3.893 4.170 0.003 0.000 0.242 253 I C 2.844 178.936 176.117 -0.042 0.000 1.088 253 I CA 1.299 62.637 61.300 0.063 0.000 1.357 253 I CB -0.509 37.480 38.000 -0.020 0.000 1.051 253 I HN 0.175 nan 8.210 nan 0.000 0.409 254 A N 0.534 123.375 122.820 0.034 0.000 1.892 254 A HA -0.350 3.971 4.320 0.003 0.000 0.218 254 A C 2.206 179.790 177.584 -0.001 0.000 1.188 254 A CA 2.502 54.567 52.037 0.048 0.000 0.631 254 A CB -1.152 17.945 19.000 0.162 0.000 0.822 254 A HN 0.612 nan 8.150 nan 0.000 0.447 255 H N -0.990 118.043 119.070 -0.062 0.000 2.319 255 H HA -0.199 4.359 4.556 0.003 0.000 0.299 255 H C 1.879 177.075 175.328 -0.221 0.000 1.092 255 H CA 2.495 58.462 56.048 -0.134 0.000 1.302 255 H CB -0.523 29.140 29.762 -0.164 0.000 1.373 255 H HN 0.691 nan 8.280 nan 0.000 0.497 256 H N -1.231 117.574 119.070 -0.441 0.000 2.389 256 H HA -0.027 4.530 4.556 0.003 0.000 0.299 256 H C 2.456 177.428 175.328 -0.593 0.000 1.081 256 H CA 1.400 57.120 56.048 -0.548 0.000 1.345 256 H CB 0.138 29.691 29.762 -0.348 0.000 1.393 256 H HN 0.198 nan 8.280 nan 0.000 0.520 257 V N 0.504 120.089 119.914 -0.549 0.000 2.427 257 V HA -0.209 3.912 4.120 0.003 0.000 0.248 257 V C 2.209 178.186 176.094 -0.195 0.000 1.051 257 V CA 1.564 63.616 62.300 -0.412 0.000 1.048 257 V CB -0.399 31.221 31.823 -0.338 0.000 0.666 257 V HN 0.382 nan 8.190 nan 0.000 0.456 258 I N 0.200 120.670 120.570 -0.167 0.000 2.142 258 I HA -0.240 3.931 4.170 0.003 0.000 0.240 258 I C 2.263 178.319 176.117 -0.103 0.000 1.078 258 I CA 1.813 63.055 61.300 -0.098 0.000 1.343 258 I CB -0.439 37.526 38.000 -0.058 0.000 1.046 258 I HN 0.301 nan 8.210 nan 0.000 0.405 259 D N 0.642 120.938 120.400 -0.172 0.000 2.097 259 D HA -0.151 4.490 4.640 0.003 0.000 0.197 259 D C 1.767 178.027 176.300 -0.066 0.000 0.984 259 D CA 1.285 55.207 54.000 -0.131 0.000 0.826 259 D CB -0.264 40.401 40.800 -0.225 0.000 0.973 259 D HN 0.290 nan 8.370 nan 0.000 0.460 260 D N -0.666 119.701 120.400 -0.055 0.000 2.240 260 D HA 0.232 4.874 4.640 0.003 0.000 0.206 260 D C 1.006 177.321 176.300 0.026 0.000 0.963 260 D CA 1.016 55.031 54.000 0.025 0.000 0.863 260 D CB 0.179 41.057 40.800 0.130 0.000 0.973 260 D HN 0.235 nan 8.370 nan 0.000 0.501 261 G N 0.876 109.672 108.800 -0.007 0.000 2.777 261 G HA2 -0.238 3.723 3.960 0.003 0.000 0.686 261 G HA3 -0.238 3.723 3.960 0.003 0.000 0.686 261 G C 0.478 175.414 174.900 0.060 0.000 1.177 261 G CA -0.259 44.846 45.100 0.007 0.000 0.775 261 G HN 0.137 nan 8.290 nan 0.000 0.613 262 I N 2.325 122.929 120.570 0.056 0.000 2.361 262 I HA 0.081 4.252 4.170 0.003 0.000 0.251 262 I C 2.807 178.997 176.117 0.120 0.000 1.133 262 I CA 3.174 64.551 61.300 0.129 0.000 1.413 262 I CB -0.679 37.374 38.000 0.088 0.000 1.073 262 I HN 1.110 nan 8.210 nan 0.000 0.424 263 E N 0.229 120.465 120.200 0.060 0.000 2.038 263 E HA -0.235 4.117 4.350 0.003 0.000 0.195 263 E C 1.842 178.456 176.600 0.024 0.000 1.000 263 E CA 1.961 58.377 56.400 0.027 0.000 0.803 263 E CB -1.174 28.530 29.700 0.007 0.000 0.750 263 E HN 0.733 nan 8.360 nan 0.000 0.448 264 N N -0.723 118.004 118.700 0.046 0.000 2.313 264 N HA 0.130 4.872 4.740 0.003 0.000 0.207 264 N C -0.663 174.896 175.510 0.082 0.000 1.141 264 N CA -0.228 52.844 53.050 0.037 0.000 0.830 264 N CB 0.218 38.723 38.487 0.029 0.000 1.008 264 N HN 0.377 nan 8.380 nan 0.000 0.481 265 F N 2.653 122.567 119.950 -0.060 0.000 2.405 265 F HA 0.307 4.836 4.527 0.002 0.000 0.355 265 F C 0.110 175.831 175.800 -0.131 0.000 1.121 265 F CA -1.104 56.853 58.000 -0.072 0.000 1.112 265 F CB 0.717 39.693 39.000 -0.040 0.000 1.126 265 F HN -0.167 nan 8.300 nan 0.000 0.481 266 S N 6.432 121.652 115.700 -0.801 0.000 2.599 266 S HA 0.897 5.369 4.470 0.003 0.000 0.287 266 S C -1.620 172.425 174.600 -0.924 0.000 1.105 266 S CA -0.821 56.843 58.200 -0.893 0.000 0.899 266 S CB 2.142 65.079 63.200 -0.438 0.000 1.100 266 S HN 0.978 nan 8.310 nan 0.000 0.482 267 L N 2.330 123.118 121.223 -0.726 0.000 2.751 267 L HA 0.472 4.814 4.340 0.003 0.000 0.261 267 L C -0.891 175.841 176.870 -0.229 0.000 0.927 267 L CA -0.252 54.364 54.840 -0.373 0.000 0.968 267 L CB 1.521 43.479 42.059 -0.169 0.000 1.432 267 L HN 1.088 nan 8.230 nan 0.000 0.439 271 D N 0.437 120.832 120.400 -0.009 0.000 2.097 271 D HA -0.064 4.577 4.640 0.003 0.000 0.195 271 D C 2.120 178.431 176.300 0.017 0.000 0.989 271 D CA 1.672 55.676 54.000 0.007 0.000 0.827 271 D CB -0.120 40.675 40.800 -0.008 0.000 0.966 271 D HN 0.340 nan 8.370 nan 0.000 0.456 272 L N 1.485 122.696 121.223 -0.020 0.000 2.013 272 L HA -0.215 4.127 4.340 0.003 0.000 0.212 272 L C 2.111 178.975 176.870 -0.011 0.000 1.073 272 L CA 1.910 56.715 54.840 -0.060 0.000 0.753 272 L CB -0.637 41.290 42.059 -0.220 0.000 0.890 272 L HN -0.129 nan 8.230 nan 0.000 0.432 273 E N -0.507 119.700 120.200 0.012 0.000 2.072 273 E HA -0.226 4.126 4.350 0.003 0.000 0.191 273 E C 2.466 179.120 176.600 0.090 0.000 0.985 273 E CA 1.354 57.809 56.400 0.092 0.000 0.801 273 E CB -0.237 29.510 29.700 0.078 0.000 0.750 273 E HN 0.432 nan 8.360 nan 0.000 0.452 274 R N 0.399 120.937 120.500 0.063 0.000 2.070 274 R HA -0.153 4.189 4.340 0.003 0.000 0.233 274 R C 2.108 178.458 176.300 0.083 0.000 1.137 274 R CA 1.847 57.984 56.100 0.062 0.000 0.945 274 R CB -0.176 30.153 30.300 0.048 0.000 0.845 274 R HN 0.221 nan 8.270 nan 0.000 0.430 275 E N -0.720 119.538 120.200 0.097 0.000 2.118 275 E HA -0.172 4.180 4.350 0.003 0.000 0.195 275 E C 1.844 178.542 176.600 0.163 0.000 0.992 275 E CA 1.857 58.337 56.400 0.132 0.000 0.804 275 E CB -0.038 29.756 29.700 0.156 0.000 0.741 275 E HN 0.410 nan 8.360 nan 0.000 0.458 276 T N 0.672 115.322 114.554 0.159 0.000 2.777 276 T HA -0.166 4.185 4.350 0.003 0.000 0.266 276 T C 1.810 176.610 174.700 0.167 0.000 1.040 276 T CA 1.506 63.718 62.100 0.186 0.000 1.141 276 T CB -0.113 68.914 68.868 0.265 0.000 0.868 276 T HN 0.105 nan 8.240 nan 0.000 0.444 277 E N 1.456 121.726 120.200 0.117 0.000 2.107 277 E HA -0.027 4.325 4.350 0.003 0.000 0.191 277 E C 1.875 178.501 176.600 0.043 0.000 0.982 277 E CA 1.208 57.649 56.400 0.068 0.000 0.809 277 E CB -0.432 29.296 29.700 0.047 0.000 0.756 277 E HN 0.567 nan 8.360 nan 0.000 0.459 278 N N -1.053 117.685 118.700 0.064 0.000 2.025 278 N HA -0.223 4.518 4.740 0.003 0.000 0.194 278 N C 1.613 177.135 175.510 0.020 0.000 1.044 278 N CA 1.333 54.404 53.050 0.034 0.000 0.851 278 N CB -0.393 38.130 38.487 0.059 0.000 1.036 278 N HN 0.158 nan 8.380 nan 0.000 0.422 279 Y N 2.065 122.355 120.300 -0.016 0.000 2.114 279 Y HA -0.271 4.280 4.550 0.003 0.000 0.282 279 Y C 2.656 178.496 175.900 -0.100 0.000 1.165 279 Y CA 1.669 59.763 58.100 -0.009 0.000 1.148 279 Y CB -0.218 38.285 38.460 0.072 0.000 0.972 279 Y HN -0.051 nan 8.280 nan 0.000 0.504 280 R N 0.136 120.707 120.500 0.118 0.000 2.083 280 R HA -0.131 4.210 4.340 0.003 0.000 0.237 280 R C 1.429 177.372 176.300 -0.596 0.000 1.137 280 R CA 1.231 57.277 56.100 -0.090 0.000 0.951 280 R CB -0.139 30.169 30.300 0.014 0.000 0.851 280 R HN 0.041 nan 8.270 nan 0.000 0.434 283 F N 0.000 119.762 119.950 -0.313 0.000 2.286 283 F HA 0.000 4.529 4.527 0.003 0.000 0.279 283 F CA 0.000 57.780 58.000 -0.367 0.000 1.383 283 F CB 0.000 38.874 39.000 -0.209 0.000 1.145 283 F HN 0.000 nan 8.300 nan 0.000 0.574