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 3iq2_1_A DATA FIRST_RESID 24 DATA SEQUENCE MDEPDLKDLF ITVDEPESHV TTIETFITYR IITKTSRGEF DSSEFEVRRR DATA SEQUENCE YQDFLWLKGK LEEAHPTLII PPLPEKFXXX XMVERFNDDF IETRRKALHK DATA SEQUENCE FLNRIADHPT LTFNEDFKIF LTAQAWE 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 24 M HA 0.000 nan 4.480 nan 0.000 0.227 24 M C 0.000 176.306 176.300 0.010 0.000 1.140 24 M CA 0.000 55.304 55.300 0.007 0.000 0.988 24 M CB 0.000 32.604 32.600 0.006 0.000 1.302 25 D N 1.405 121.810 120.400 0.009 0.000 2.255 25 D HA 0.201 4.841 4.640 -0.001 0.000 0.249 25 D C -0.877 175.432 176.300 0.015 0.000 1.078 25 D CA 0.181 54.188 54.000 0.011 0.000 0.896 25 D CB 1.122 41.925 40.800 0.006 0.000 1.194 25 D HN 0.481 nan 8.370 nan 0.000 0.429 26 E N 3.943 124.156 120.200 0.021 0.000 2.081 26 E HA 0.265 4.614 4.350 -0.001 0.000 0.281 26 E C -2.054 174.564 176.600 0.030 0.000 0.986 26 E CA -1.950 54.467 56.400 0.027 0.000 0.796 26 E CB 0.753 30.473 29.700 0.033 0.000 1.085 26 E HN 0.352 nan 8.360 nan 0.000 0.398 27 P HA 0.107 nan 4.420 nan 0.000 0.271 27 P C -1.011 176.314 177.300 0.041 0.000 1.220 27 P CA 0.018 63.135 63.100 0.028 0.000 0.768 27 P CB 0.947 32.662 31.700 0.024 0.000 0.848 28 D N 1.534 121.962 120.400 0.046 0.000 2.252 28 D HA 0.233 4.872 4.640 -0.001 0.000 0.245 28 D C 0.940 177.280 176.300 0.067 0.000 1.009 28 D CA -0.641 53.397 54.000 0.063 0.000 0.870 28 D CB 1.118 41.962 40.800 0.073 0.000 1.251 28 D HN 0.158 nan 8.370 nan 0.000 0.460 29 L N 2.376 123.642 121.223 0.073 0.000 2.599 29 L HA 0.067 4.406 4.340 -0.001 0.000 0.230 29 L C 0.530 177.447 176.870 0.078 0.000 1.141 29 L CA 0.082 54.964 54.840 0.069 0.000 0.877 29 L CB -0.236 41.864 42.059 0.067 0.000 1.009 29 L HN 0.459 nan 8.230 nan 0.000 0.447 30 K N -0.062 120.396 120.400 0.097 0.000 3.129 30 K HA -0.171 4.149 4.320 -0.001 0.000 0.273 30 K C -0.490 176.116 176.600 0.011 0.000 1.123 30 K CA 0.556 56.920 56.287 0.128 0.000 0.800 30 K CB -2.228 30.449 32.500 0.295 0.000 1.238 30 K HN 0.297 nan 8.250 nan 0.000 0.492 31 D N 0.439 120.810 120.400 -0.048 0.000 2.345 31 D HA 0.383 5.023 4.640 -0.001 0.000 0.247 31 D C 0.680 176.786 176.300 -0.323 0.000 1.108 31 D CA -0.009 53.841 54.000 -0.249 0.000 0.894 31 D CB 0.832 41.471 40.800 -0.268 0.000 1.203 31 D HN 0.068 nan 8.370 nan 0.000 0.430 32 L N 1.804 122.725 121.223 -0.503 0.000 2.408 32 L HA 0.444 4.783 4.340 -0.001 0.000 0.268 32 L C -1.061 175.450 176.870 -0.599 0.000 0.986 32 L CA -0.876 53.743 54.840 -0.369 0.000 0.820 32 L CB 1.458 43.449 42.059 -0.114 0.000 1.303 32 L HN 0.189 nan 8.230 nan 0.000 0.411 33 F N 3.720 123.722 119.950 0.086 0.000 2.460 33 F HA 0.578 5.105 4.527 -0.001 0.000 0.341 33 F C -0.068 175.802 175.800 0.116 0.000 1.130 33 F CA -0.454 57.605 58.000 0.097 0.000 0.962 33 F CB 1.393 40.439 39.000 0.077 0.000 1.171 33 F HN 0.123 nan 8.300 nan 0.000 0.436 34 I N 2.798 123.549 120.570 0.303 0.000 2.465 34 I HA 0.495 4.665 4.170 -0.001 0.000 0.291 34 I C -0.284 175.971 176.117 0.230 0.000 1.014 34 I CA -0.614 60.840 61.300 0.255 0.000 1.093 34 I CB 2.409 40.574 38.000 0.275 0.000 1.267 34 I HN 0.621 nan 8.210 nan 0.000 0.431 35 T N 2.665 117.262 114.554 0.072 0.000 2.912 35 T HA 0.773 5.122 4.350 -0.001 0.000 0.288 35 T C -0.670 173.958 174.700 -0.121 0.000 1.030 35 T CA -0.782 61.219 62.100 -0.164 0.000 1.020 35 T CB 2.054 70.870 68.868 -0.087 0.000 1.056 35 T HN 0.202 nan 8.240 nan 0.000 0.480 36 V N 3.516 123.280 119.914 -0.250 0.000 2.443 36 V HA 0.655 4.774 4.120 -0.001 0.000 0.293 36 V C -0.972 175.120 176.094 -0.003 0.000 1.021 36 V CA -0.616 61.673 62.300 -0.018 0.000 0.848 36 V CB 1.042 32.907 31.823 0.071 0.000 0.998 36 V HN 1.218 nan 8.190 nan 0.000 0.424 37 D N 2.305 122.742 120.400 0.062 0.000 2.946 37 D HA 0.231 4.870 4.640 -0.001 0.000 0.337 37 D C 0.063 176.387 176.300 0.041 0.000 1.332 37 D CA -0.658 53.371 54.000 0.048 0.000 0.935 37 D CB 0.856 41.652 40.800 -0.006 0.000 1.440 37 D HN 0.478 nan 8.370 nan 0.000 0.540 38 E N -0.100 120.098 120.200 -0.004 0.000 2.210 38 E HA -0.144 4.205 4.350 -0.001 0.000 0.201 38 E C -2.058 174.485 176.600 -0.094 0.000 1.339 38 E CA -0.073 56.294 56.400 -0.054 0.000 0.699 38 E CB -0.793 28.855 29.700 -0.087 0.000 1.126 38 E HN 0.291 nan 8.360 nan 0.000 0.355 39 P HA 0.018 nan 4.420 nan 0.000 0.268 39 P C -0.522 176.654 177.300 -0.206 0.000 1.204 39 P CA 0.765 63.712 63.100 -0.256 0.000 0.768 39 P CB 0.756 32.317 31.700 -0.232 0.000 0.842 40 E N 0.533 120.587 120.200 -0.243 0.000 2.367 40 E HA 0.329 4.678 4.350 -0.001 0.000 0.273 40 E C -0.531 175.961 176.600 -0.180 0.000 0.903 40 E CA -0.937 55.349 56.400 -0.190 0.000 0.764 40 E CB 1.738 31.319 29.700 -0.199 0.000 1.252 40 E HN 0.366 nan 8.360 nan 0.000 0.446 41 S N 0.622 116.214 115.700 -0.181 0.000 2.465 41 S HA 0.188 4.657 4.470 -0.001 0.000 0.279 41 S C -0.435 174.047 174.600 -0.198 0.000 1.201 41 S CA -0.608 57.464 58.200 -0.213 0.000 1.053 41 S CB 0.310 63.328 63.200 -0.304 0.000 0.953 41 S HN 0.584 nan 8.310 nan 0.000 0.488 42 H N 2.579 121.390 119.070 -0.432 0.000 2.641 42 H HA 0.475 5.031 4.556 -0.001 0.000 0.295 42 H C -1.145 173.850 175.328 -0.555 0.000 1.070 42 H CA -0.896 54.830 56.048 -0.536 0.000 1.257 42 H CB 0.549 29.788 29.762 -0.873 0.000 1.393 42 H HN 0.511 nan 8.280 nan 0.000 0.464 43 V N 6.517 126.395 119.914 -0.061 0.000 2.320 43 V HA 0.090 4.210 4.120 -0.001 0.000 0.265 43 V C 0.817 176.896 176.094 -0.025 0.000 1.048 43 V CA -0.410 61.839 62.300 -0.085 0.000 0.865 43 V CB 0.673 32.459 31.823 -0.061 0.000 1.043 43 V HN 0.885 nan 8.190 nan 0.000 0.474 44 T N 1.083 115.585 114.554 -0.086 0.000 2.849 44 T HA 0.180 4.530 4.350 -0.001 0.000 0.276 44 T C 1.307 176.016 174.700 0.015 0.000 0.971 44 T CA 0.060 62.147 62.100 -0.023 0.000 0.949 44 T CB 1.250 70.106 68.868 -0.020 0.000 1.093 44 T HN 0.448 nan 8.240 nan 0.000 0.545 45 T N 0.874 115.444 114.554 0.027 0.000 2.915 45 T HA 0.017 4.366 4.350 -0.001 0.000 0.269 45 T C 1.531 176.251 174.700 0.034 0.000 1.071 45 T CA 1.515 63.632 62.100 0.027 0.000 1.132 45 T CB -0.601 68.283 68.868 0.026 0.000 0.878 45 T HN 0.729 nan 8.240 nan 0.000 0.479 46 I N -2.119 118.478 120.570 0.046 0.000 4.154 46 I HA 0.551 4.720 4.170 -0.001 0.000 0.334 46 I C 0.013 176.178 176.117 0.080 0.000 1.371 46 I CA -0.420 60.912 61.300 0.054 0.000 1.110 46 I CB 0.650 38.678 38.000 0.046 0.000 1.085 46 I HN -0.036 nan 8.210 nan 0.000 0.398 47 E N 0.672 120.935 120.200 0.104 0.000 2.431 47 E HA 0.348 4.697 4.350 -0.001 0.000 0.287 47 E C -1.441 175.267 176.600 0.180 0.000 1.032 47 E CA -0.433 56.072 56.400 0.175 0.000 0.839 47 E CB 2.157 32.000 29.700 0.238 0.000 1.218 47 E HN 0.102 nan 8.360 nan 0.000 0.424 48 T N 3.599 118.282 114.554 0.215 0.000 2.807 48 T HA 0.696 5.045 4.350 -0.001 0.000 0.279 48 T C -0.999 173.922 174.700 0.368 0.000 0.993 48 T CA -0.480 61.695 62.100 0.124 0.000 0.970 48 T CB 0.164 69.073 68.868 0.069 0.000 0.950 48 T HN 0.354 nan 8.240 nan 0.000 0.441 49 F N 1.058 121.140 119.950 0.219 0.000 2.662 49 F HA 0.756 5.283 4.527 -0.000 0.000 0.312 49 F C -1.390 174.563 175.800 0.254 0.000 1.113 49 F CA -1.717 56.459 58.000 0.294 0.000 0.951 49 F CB 0.822 39.941 39.000 0.198 0.000 1.344 49 F HN 0.171 nan 8.300 nan 0.000 0.462 50 I N 2.057 122.914 120.570 0.478 0.000 2.396 50 I HA 0.444 4.614 4.170 -0.001 0.000 0.292 50 I C 0.267 176.515 176.117 0.218 0.000 0.999 50 I CA -0.178 61.246 61.300 0.207 0.000 1.310 50 I CB 1.390 39.498 38.000 0.181 0.000 1.404 50 I HN 0.881 nan 8.210 nan 0.000 0.496 51 T N 3.222 117.755 114.554 -0.036 0.000 2.924 51 T HA 0.698 5.048 4.350 -0.001 0.000 0.291 51 T C -0.987 173.508 174.700 -0.342 0.000 1.045 51 T CA -0.686 61.435 62.100 0.035 0.000 1.015 51 T CB 1.680 70.639 68.868 0.152 0.000 1.103 51 T HN 0.262 nan 8.240 nan 0.000 0.496 52 Y N -0.168 120.230 120.300 0.162 0.000 2.409 52 Y HA 0.571 5.121 4.550 -0.001 0.000 0.343 52 Y C 0.618 176.543 175.900 0.041 0.000 0.973 52 Y CA -1.226 56.944 58.100 0.116 0.000 1.064 52 Y CB 1.837 40.422 38.460 0.208 0.000 1.207 52 Y HN 0.666 nan 8.280 nan 0.000 0.452 53 R N 3.974 124.513 120.500 0.067 0.000 2.267 53 R HA 0.375 4.714 4.340 -0.001 0.000 0.319 53 R C -1.284 175.050 176.300 0.056 0.000 1.067 53 R CA -0.252 55.824 56.100 -0.041 0.000 0.936 53 R CB 0.163 30.389 30.300 -0.123 0.000 1.006 53 R HN 0.557 nan 8.270 nan 0.000 0.452 54 I N 7.264 127.862 120.570 0.046 0.000 2.355 54 I HA 0.301 4.471 4.170 -0.001 0.000 0.288 54 I C 0.028 176.179 176.117 0.057 0.000 0.999 54 I CA -0.747 60.609 61.300 0.094 0.000 1.163 54 I CB 1.184 39.249 38.000 0.109 0.000 1.316 54 I HN 0.597 nan 8.210 nan 0.000 0.454 55 I N 5.595 126.206 120.570 0.068 0.000 2.362 55 I HA 0.348 4.517 4.170 -0.001 0.000 0.289 55 I C -0.050 176.135 176.117 0.114 0.000 0.994 55 I CA -0.138 61.209 61.300 0.079 0.000 1.158 55 I CB 1.948 39.979 38.000 0.051 0.000 1.315 55 I HN 0.481 nan 8.210 nan 0.000 0.451 56 T N 6.000 120.638 114.554 0.139 0.000 2.812 56 T HA 0.475 4.824 4.350 -0.001 0.000 0.282 56 T C -0.503 174.307 174.700 0.183 0.000 0.990 56 T CA -0.858 61.331 62.100 0.148 0.000 0.960 56 T CB 1.389 70.312 68.868 0.091 0.000 0.948 56 T HN 0.415 nan 8.240 nan 0.000 0.438 57 K N 1.092 121.620 120.400 0.214 0.000 2.318 57 K HA 0.525 4.845 4.320 -0.001 0.000 0.249 57 K C 0.865 177.639 176.600 0.289 0.000 0.942 57 K CA -0.848 55.583 56.287 0.240 0.000 0.808 57 K CB 1.652 34.291 32.500 0.233 0.000 1.189 57 K HN 0.641 nan 8.250 nan 0.000 0.428 58 T N -3.043 111.658 114.554 0.244 0.000 3.069 58 T HA 0.113 4.463 4.350 -0.001 0.000 0.252 58 T C 0.484 175.362 174.700 0.297 0.000 1.053 58 T CA -0.172 62.048 62.100 0.200 0.000 0.964 58 T CB 0.252 69.207 68.868 0.145 0.000 1.005 58 T HN 0.291 nan 8.240 nan 0.000 0.532 59 S N -0.525 115.392 115.700 0.362 0.000 2.550 59 S HA 0.524 4.994 4.470 -0.001 0.000 0.270 59 S C -0.047 174.619 174.600 0.109 0.000 1.145 59 S CA -0.848 57.529 58.200 0.294 0.000 0.852 59 S CB 1.415 64.710 63.200 0.157 0.000 1.119 59 S HN 0.047 nan 8.310 nan 0.000 0.465 60 R N 1.435 121.902 120.500 -0.055 0.000 2.299 60 R HA 0.209 4.548 4.340 -0.001 0.000 0.197 60 R C 1.189 177.431 176.300 -0.097 0.000 0.971 60 R CA 0.505 56.487 56.100 -0.196 0.000 1.030 60 R CB -0.909 29.231 30.300 -0.266 0.000 0.932 60 R HN 0.617 nan 8.270 nan 0.000 0.477 61 G N 0.084 108.863 108.800 -0.035 0.000 2.599 61 G HA2 0.029 3.989 3.960 -0.001 0.000 0.264 61 G HA3 0.029 3.989 3.960 -0.001 0.000 0.264 61 G C 0.501 175.333 174.900 -0.114 0.000 1.200 61 G CA -0.420 44.653 45.100 -0.046 0.000 0.896 61 G HN 0.122 nan 8.290 nan 0.000 0.536 62 E N -0.982 119.071 120.200 -0.246 0.000 2.112 62 E HA 0.049 4.399 4.350 -0.001 0.000 0.190 62 E C -0.174 176.090 176.600 -0.559 0.000 0.979 62 E CA 0.456 56.536 56.400 -0.534 0.000 0.814 62 E CB 0.072 29.207 29.700 -0.941 0.000 0.762 62 E HN 0.323 nan 8.360 nan 0.000 0.460 63 F N -0.125 119.836 119.950 0.018 0.000 2.618 63 F HA 0.229 4.756 4.527 -0.001 0.000 0.332 63 F C 0.107 175.925 175.800 0.030 0.000 1.061 63 F CA -1.070 56.942 58.000 0.020 0.000 0.974 63 F CB 0.999 40.008 39.000 0.016 0.000 1.310 63 F HN -0.205 nan 8.300 nan 0.000 0.491 64 D N 0.881 121.433 120.400 0.252 0.000 2.697 64 D HA -0.169 4.471 4.640 -0.001 0.000 0.238 64 D C -0.711 175.665 176.300 0.126 0.000 1.152 64 D CA 1.020 55.112 54.000 0.153 0.000 0.666 64 D CB -0.774 40.108 40.800 0.135 0.000 1.037 64 D HN 0.812 nan 8.370 nan 0.000 0.423 65 S N -1.772 113.998 115.700 0.116 0.000 2.656 65 S HA 0.738 5.207 4.470 -0.001 0.000 0.273 65 S C -0.691 173.972 174.600 0.106 0.000 1.168 65 S CA -0.291 57.975 58.200 0.111 0.000 0.817 65 S CB 2.144 65.409 63.200 0.107 0.000 1.146 65 S HN 0.272 nan 8.310 nan 0.000 0.475 66 S N -0.210 115.571 115.700 0.135 0.000 2.501 66 S HA 0.682 5.152 4.470 -0.001 0.000 0.301 66 S C -1.224 173.477 174.600 0.168 0.000 1.096 66 S CA -0.422 57.877 58.200 0.166 0.000 1.063 66 S CB 1.076 64.442 63.200 0.276 0.000 1.042 66 S HN 0.777 nan 8.310 nan 0.000 0.494 67 E N 3.114 123.371 120.200 0.095 0.000 2.291 67 E HA 0.493 4.843 4.350 -0.001 0.000 0.276 67 E C -1.925 174.660 176.600 -0.024 0.000 0.896 67 E CA -0.481 55.976 56.400 0.095 0.000 0.774 67 E CB 0.950 30.667 29.700 0.028 0.000 1.227 67 E HN 0.553 nan 8.360 nan 0.000 0.413 68 F N 1.960 121.930 119.950 0.033 0.000 2.565 68 F HA 0.355 4.882 4.527 -0.001 0.000 0.313 68 F C -0.203 175.614 175.800 0.028 0.000 1.091 68 F CA -0.769 57.249 58.000 0.029 0.000 0.915 68 F CB 2.260 41.267 39.000 0.012 0.000 1.208 68 F HN 0.395 nan 8.300 nan 0.000 0.453 69 E N 3.336 123.655 120.200 0.199 0.000 2.165 69 E HA 0.649 4.999 4.350 -0.001 0.000 0.266 69 E C -1.625 175.071 176.600 0.160 0.000 0.889 69 E CA -0.698 55.778 56.400 0.127 0.000 0.756 69 E CB 1.813 31.561 29.700 0.081 0.000 1.131 69 E HN 0.527 nan 8.360 nan 0.000 0.411 70 V N 1.201 121.148 119.914 0.055 0.000 3.141 70 V HA 0.717 4.837 4.120 -0.001 0.000 0.312 70 V C -0.837 175.180 176.094 -0.128 0.000 1.157 70 V CA -1.096 61.227 62.300 0.038 0.000 1.041 70 V CB 2.089 33.892 31.823 -0.033 0.000 1.071 70 V HN 0.655 nan 8.190 nan 0.000 0.441 71 R N 1.706 122.147 120.500 -0.099 0.000 2.513 71 R HA 0.715 5.054 4.340 -0.001 0.000 0.301 71 R C -1.209 175.110 176.300 0.031 0.000 0.968 71 R CA -0.827 55.213 56.100 -0.100 0.000 0.872 71 R CB 2.163 32.330 30.300 -0.222 0.000 1.177 71 R HN 0.712 nan 8.270 nan 0.000 0.444 72 R N 2.383 122.958 120.500 0.125 0.000 2.673 72 R HA 0.346 4.686 4.340 -0.001 0.000 0.281 72 R C -0.309 176.293 176.300 0.503 0.000 0.991 72 R CA -0.935 55.280 56.100 0.192 0.000 0.896 72 R CB 2.497 32.753 30.300 -0.073 0.000 1.201 72 R HN 0.738 nan 8.270 nan 0.000 0.457 73 R N 0.492 121.273 120.500 0.469 0.000 2.549 73 R HA 0.191 4.531 4.340 -0.001 0.000 0.267 73 R C 0.677 177.368 176.300 0.652 0.000 1.045 73 R CA -0.564 55.876 56.100 0.566 0.000 1.115 73 R CB 0.377 30.884 30.300 0.345 0.000 1.121 73 R HN 0.630 nan 8.270 nan 0.000 0.543 74 Y N 0.900 121.485 120.300 0.475 0.000 2.193 74 Y HA -0.260 4.289 4.550 -0.001 0.000 0.285 74 Y C 2.006 178.095 175.900 0.314 0.000 1.166 74 Y CA 1.982 60.280 58.100 0.330 0.000 1.181 74 Y CB 0.098 38.652 38.460 0.158 0.000 0.976 74 Y HN 0.601 nan 8.280 nan 0.000 0.520 75 Q N 0.354 120.286 119.800 0.221 0.000 2.181 75 Q HA -0.195 4.144 4.340 -0.001 0.000 0.205 75 Q C 1.726 177.805 176.000 0.131 0.000 0.980 75 Q CA 1.707 57.562 55.803 0.085 0.000 0.862 75 Q CB -0.471 28.306 28.738 0.064 0.000 0.905 75 Q HN 0.632 nan 8.270 nan 0.000 0.429 76 D N -0.379 120.156 120.400 0.223 0.000 2.144 76 D HA -0.104 4.535 4.640 -0.001 0.000 0.200 76 D C 1.788 178.327 176.300 0.399 0.000 0.978 76 D CA 0.730 54.901 54.000 0.284 0.000 0.833 76 D CB -0.334 40.599 40.800 0.222 0.000 0.961 76 D HN 0.262 nan 8.370 nan 0.000 0.470 77 F N 0.819 120.882 119.950 0.187 0.000 2.186 77 F HA -0.037 4.489 4.527 -0.001 0.000 0.299 77 F C 2.433 178.077 175.800 -0.260 0.000 1.090 77 F CA 0.456 58.382 58.000 -0.125 0.000 1.307 77 F CB -0.323 38.472 39.000 -0.342 0.000 1.019 77 F HN -0.104 nan 8.300 nan 0.000 0.489 78 L N -1.605 119.554 121.223 -0.107 0.000 2.083 78 L HA -0.227 4.113 4.340 -0.001 0.000 0.209 78 L C 2.319 179.203 176.870 0.022 0.000 1.083 78 L CA 1.378 56.137 54.840 -0.136 0.000 0.752 78 L CB -0.807 41.145 42.059 -0.178 0.000 0.899 78 L HN 0.357 nan 8.230 nan 0.000 0.433 79 W N 1.073 122.343 121.300 -0.051 0.000 2.318 79 W HA -0.300 4.359 4.660 -0.001 0.000 0.313 79 W C 2.361 178.872 176.519 -0.014 0.000 1.221 79 W CA 1.797 59.136 57.345 -0.010 0.000 1.266 79 W CB -0.255 29.225 29.460 0.034 0.000 1.150 79 W HN 0.071 nan 8.180 nan 0.000 0.496 80 L N 1.930 123.212 121.223 0.098 0.000 2.017 80 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 80 L C 2.568 179.318 176.870 -0.201 0.000 1.073 80 L CA 2.756 57.485 54.840 -0.185 0.000 0.745 80 L CB -1.358 40.571 42.059 -0.217 0.000 0.894 80 L HN 0.126 nan 8.230 nan 0.000 0.432 81 K N -0.825 119.546 120.400 -0.049 0.000 2.063 81 K HA -0.150 4.169 4.320 -0.001 0.000 0.208 81 K C 1.982 178.518 176.600 -0.108 0.000 1.048 81 K CA 1.542 57.834 56.287 0.008 0.000 0.928 81 K CB -0.679 31.837 32.500 0.027 0.000 0.713 81 K HN 0.506 nan 8.250 nan 0.000 0.442 82 G N 1.246 109.946 108.800 -0.167 0.000 2.418 82 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.217 82 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.217 82 G C 1.375 176.127 174.900 -0.246 0.000 1.158 82 G CA 0.490 45.480 45.100 -0.182 0.000 0.771 82 G HN 0.163 nan 8.290 nan 0.000 0.545 83 K N 0.366 120.518 120.400 -0.413 0.000 2.057 83 K HA 0.054 4.374 4.320 -0.001 0.000 0.207 83 K C 2.528 178.995 176.600 -0.222 0.000 1.049 83 K CA 0.641 56.685 56.287 -0.404 0.000 0.931 83 K CB -0.672 31.420 32.500 -0.680 0.000 0.714 83 K HN 0.365 nan 8.250 nan 0.000 0.440 84 L N 0.745 121.854 121.223 -0.190 0.000 2.093 84 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 84 L C 2.290 179.136 176.870 -0.040 0.000 1.085 84 L CA 1.169 55.953 54.840 -0.094 0.000 0.755 84 L CB -0.390 41.564 42.059 -0.175 0.000 0.904 84 L HN 0.225 nan 8.230 nan 0.000 0.435 85 E N 0.243 120.394 120.200 -0.081 0.000 2.051 85 E HA -0.244 4.106 4.350 -0.001 0.000 0.192 85 E C 2.101 178.664 176.600 -0.062 0.000 0.991 85 E CA 1.347 57.711 56.400 -0.060 0.000 0.799 85 E CB -0.042 29.619 29.700 -0.065 0.000 0.748 85 E HN 0.501 nan 8.360 nan 0.000 0.449 86 E N 0.287 120.433 120.200 -0.090 0.000 2.110 86 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 86 E C 1.935 178.461 176.600 -0.124 0.000 0.988 86 E CA 0.972 57.314 56.400 -0.097 0.000 0.804 86 E CB -0.064 29.571 29.700 -0.108 0.000 0.745 86 E HN 0.225 nan 8.360 nan 0.000 0.458 87 A N 0.464 123.197 122.820 -0.146 0.000 2.067 87 A HA -0.062 4.258 4.320 -0.001 0.000 0.217 87 A C 0.649 177.850 177.584 -0.640 0.000 1.156 87 A CA 0.678 52.533 52.037 -0.302 0.000 0.683 87 A CB 0.102 18.968 19.000 -0.224 0.000 0.808 87 A HN 0.212 nan 8.150 nan 0.000 0.455 88 H N -0.894 118.123 119.070 -0.089 0.000 2.429 88 H HA 0.182 4.737 4.556 -0.001 0.000 0.231 88 H C -2.194 173.085 175.328 -0.081 0.000 1.416 88 H CA -1.275 54.722 56.048 -0.086 0.000 1.443 88 H CB 0.697 30.384 29.762 -0.125 0.000 1.591 88 H HN 0.315 nan 8.280 nan 0.000 0.507 89 P HA -0.095 nan 4.420 nan 0.000 0.226 89 P C 1.440 178.732 177.300 -0.012 0.000 1.153 89 P CA 1.018 64.103 63.100 -0.026 0.000 0.777 89 P CB 0.041 31.716 31.700 -0.042 0.000 0.794 90 T N -4.014 110.542 114.554 0.004 0.000 3.086 90 T HA 0.217 4.567 4.350 -0.001 0.000 0.250 90 T C 0.695 175.396 174.700 0.001 0.000 1.074 90 T CA -0.176 61.926 62.100 0.003 0.000 0.988 90 T CB -0.450 68.423 68.868 0.009 0.000 0.988 90 T HN -0.058 nan 8.240 nan 0.000 0.530 91 L N 1.169 122.390 121.223 -0.004 0.000 2.360 91 L HA 0.567 4.907 4.340 -0.001 0.000 0.271 91 L C -0.032 176.804 176.870 -0.056 0.000 1.057 91 L CA -1.331 53.483 54.840 -0.043 0.000 0.803 91 L CB 1.579 43.572 42.059 -0.112 0.000 1.207 91 L HN 0.121 nan 8.230 nan 0.000 0.445 92 I N 3.390 123.922 120.570 -0.063 0.000 2.297 92 I HA 0.173 4.342 4.170 -0.001 0.000 0.291 92 I C 0.013 176.072 176.117 -0.096 0.000 1.033 92 I CA -0.530 60.734 61.300 -0.060 0.000 1.253 92 I CB 0.944 38.921 38.000 -0.039 0.000 1.396 92 I HN 0.281 nan 8.210 nan 0.000 0.476 93 I N 8.495 129.008 120.570 -0.095 0.000 2.575 93 I HA 0.202 4.372 4.170 -0.001 0.000 0.285 93 I C -1.873 174.210 176.117 -0.055 0.000 1.085 93 I CA -2.528 58.695 61.300 -0.127 0.000 1.403 93 I CB -0.149 37.792 38.000 -0.098 0.000 1.409 93 I HN 0.222 nan 8.210 nan 0.000 0.557 94 P HA 0.078 nan 4.420 nan 0.000 0.265 94 P C -2.393 175.028 177.300 0.200 0.000 1.187 94 P CA -0.501 62.611 63.100 0.020 0.000 0.766 94 P CB -0.284 31.361 31.700 -0.092 0.000 0.820 95 P HA 0.233 nan 4.420 nan 0.000 0.276 95 P C -0.783 176.549 177.300 0.053 0.000 1.244 95 P CA 0.022 63.170 63.100 0.080 0.000 0.801 95 P CB 0.908 32.628 31.700 0.034 0.000 1.006 96 L N 2.306 123.513 121.223 -0.026 0.000 2.502 96 L HA 0.314 4.654 4.340 -0.001 0.000 0.249 96 L C -2.066 174.826 176.870 0.038 0.000 1.446 96 L CA -1.684 53.113 54.840 -0.072 0.000 0.887 96 L CB 1.213 43.111 42.059 -0.269 0.000 1.126 96 L HN 0.240 nan 8.230 nan 0.000 0.509 97 P HA 0.224 nan 4.420 nan 0.000 0.275 97 P C -0.888 176.428 177.300 0.026 0.000 1.228 97 P CA -0.090 63.024 63.100 0.024 0.000 0.786 97 P CB 1.729 33.428 31.700 -0.003 0.000 0.927 98 E N 0.853 121.079 120.200 0.044 0.000 2.331 98 E HA 0.325 4.674 4.350 -0.001 0.000 0.275 98 E C -1.215 175.404 176.600 0.032 0.000 0.895 98 E CA -0.824 55.589 56.400 0.021 0.000 0.753 98 E CB 1.910 31.646 29.700 0.061 0.000 1.216 98 E HN 0.238 nan 8.360 nan 0.000 0.434 99 K N 3.147 123.566 120.400 0.032 0.000 2.185 99 K HA 0.461 4.780 4.320 -0.001 0.000 0.269 99 K C 0.017 176.630 176.600 0.021 0.000 0.987 99 K CA -0.170 56.133 56.287 0.027 0.000 0.865 99 K CB 0.668 33.183 32.500 0.025 0.000 1.090 99 K HN 0.454 nan 8.250 nan 0.000 0.450 106 V N 0.173 119.988 119.914 -0.166 0.000 2.672 106 V HA -0.010 4.109 4.120 -0.001 0.000 0.242 106 V C 2.145 178.128 176.094 -0.185 0.000 1.059 106 V CA 2.056 64.294 62.300 -0.102 0.000 1.081 106 V CB 0.114 31.913 31.823 -0.041 0.000 0.752 106 V HN 0.392 nan 8.190 nan 0.000 0.472 107 E N 1.767 121.810 120.200 -0.261 0.000 2.160 107 E HA -0.256 4.094 4.350 -0.001 0.000 0.195 107 E C 2.208 178.425 176.600 -0.639 0.000 0.991 107 E CA 1.625 57.816 56.400 -0.347 0.000 0.810 107 E CB -0.286 29.201 29.700 -0.355 0.000 0.742 107 E HN 0.672 nan 8.360 nan 0.000 0.466 108 R N -0.743 119.290 120.500 -0.778 0.000 2.193 108 R HA -0.102 4.237 4.340 -0.001 0.000 0.229 108 R C 0.720 176.762 176.300 -0.430 0.000 1.110 108 R CA 1.331 56.888 56.100 -0.905 0.000 0.988 108 R CB -0.385 29.398 30.300 -0.861 0.000 0.871 108 R HN 0.157 nan 8.270 nan 0.000 0.458 109 F N 0.942 120.838 119.950 -0.089 0.000 2.661 109 F HA 0.278 4.805 4.527 -0.001 0.000 0.306 109 F C 0.476 176.296 175.800 0.033 0.000 1.094 109 F CA -1.743 56.261 58.000 0.007 0.000 1.254 109 F CB -0.517 38.477 39.000 -0.010 0.000 1.040 109 F HN 0.039 nan 8.300 nan 0.000 0.562 110 N N 1.586 120.380 118.700 0.155 0.000 2.518 110 N HA -0.092 4.647 4.740 -0.001 0.000 0.266 110 N C 0.957 176.579 175.510 0.187 0.000 1.196 110 N CA 0.405 53.538 53.050 0.138 0.000 0.947 110 N CB 1.127 39.663 38.487 0.080 0.000 1.098 110 N HN 0.191 nan 8.380 nan 0.000 0.450 111 D N 2.251 122.730 120.400 0.131 0.000 2.117 111 D HA -0.215 4.424 4.640 -0.001 0.000 0.197 111 D C 1.258 177.629 176.300 0.118 0.000 0.987 111 D CA 1.627 55.695 54.000 0.114 0.000 0.829 111 D CB -0.018 40.826 40.800 0.073 0.000 0.961 111 D HN 0.756 nan 8.370 nan 0.000 0.460 112 D N -1.456 119.011 120.400 0.112 0.000 2.144 112 D HA -0.205 4.434 4.640 -0.001 0.000 0.199 112 D C 1.830 178.199 176.300 0.114 0.000 0.984 112 D CA 0.847 54.903 54.000 0.095 0.000 0.834 112 D CB -0.382 40.467 40.800 0.081 0.000 0.955 112 D HN 0.312 nan 8.370 nan 0.000 0.465 113 F N 0.669 120.630 119.950 0.019 0.000 2.102 113 F HA -0.055 4.472 4.527 -0.001 0.000 0.298 113 F C 1.979 177.800 175.800 0.035 0.000 1.105 113 F CA 1.393 59.396 58.000 0.005 0.000 1.239 113 F CB -0.201 38.794 39.000 -0.009 0.000 0.991 113 F HN 0.008 nan 8.300 nan 0.000 0.474 114 I N 0.034 120.738 120.570 0.223 0.000 2.252 114 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 114 I C 2.325 178.510 176.117 0.114 0.000 1.102 114 I CA 1.645 63.066 61.300 0.201 0.000 1.385 114 I CB -0.485 37.665 38.000 0.250 0.000 1.064 114 I HN 0.169 nan 8.210 nan 0.000 0.414 115 E N 0.916 121.161 120.200 0.075 0.000 2.106 115 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 115 E C 2.001 178.591 176.600 -0.018 0.000 0.984 115 E CA 1.746 58.175 56.400 0.049 0.000 0.806 115 E CB -0.198 29.531 29.700 0.047 0.000 0.750 115 E HN 0.283 nan 8.360 nan 0.000 0.458 116 T N 0.296 114.807 114.554 -0.072 0.000 2.684 116 T HA -0.183 4.166 4.350 -0.001 0.000 0.267 116 T C 1.871 176.450 174.700 -0.202 0.000 1.036 116 T CA 1.618 63.642 62.100 -0.127 0.000 1.148 116 T CB -0.310 68.465 68.868 -0.155 0.000 0.863 116 T HN 0.205 nan 8.240 nan 0.000 0.436 117 R N 0.842 121.151 120.500 -0.318 0.000 2.073 117 R HA -0.017 4.322 4.340 -0.001 0.000 0.234 117 R C 2.619 178.702 176.300 -0.363 0.000 1.134 117 R CA 1.296 57.152 56.100 -0.405 0.000 0.952 117 R CB -0.177 29.807 30.300 -0.526 0.000 0.850 117 R HN 0.226 nan 8.270 nan 0.000 0.433 118 R N 0.794 121.164 120.500 -0.216 0.000 2.096 118 R HA -0.192 4.147 4.340 -0.001 0.000 0.240 118 R C 1.958 178.213 176.300 -0.076 0.000 1.139 118 R CA 2.180 58.188 56.100 -0.152 0.000 0.952 118 R CB -0.106 30.252 30.300 0.096 0.000 0.854 118 R HN 0.204 nan 8.270 nan 0.000 0.436 119 K N -0.419 119.962 120.400 -0.031 0.000 2.057 119 K HA -0.102 4.218 4.320 -0.001 0.000 0.207 119 K C 2.067 178.672 176.600 0.008 0.000 1.049 119 K CA 1.413 57.718 56.287 0.030 0.000 0.931 119 K CB -0.121 32.388 32.500 0.015 0.000 0.714 119 K HN 0.253 nan 8.250 nan 0.000 0.440 120 A N 1.158 123.932 122.820 -0.077 0.000 1.898 120 A HA -0.112 4.207 4.320 -0.001 0.000 0.216 120 A C 2.069 179.617 177.584 -0.061 0.000 1.181 120 A CA 1.171 53.160 52.037 -0.079 0.000 0.620 120 A CB -0.560 18.354 19.000 -0.143 0.000 0.819 120 A HN 0.154 nan 8.150 nan 0.000 0.442 121 L N -1.616 119.498 121.223 -0.182 0.000 2.093 121 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 121 L C 2.616 179.592 176.870 0.176 0.000 1.085 121 L CA 1.704 56.416 54.840 -0.214 0.000 0.755 121 L CB -0.802 40.845 42.059 -0.685 0.000 0.904 121 L HN 0.628 nan 8.230 nan 0.000 0.435 122 H N 0.635 119.732 119.070 0.045 0.000 2.321 122 H HA -0.229 4.327 4.556 -0.001 0.000 0.300 122 H C 2.443 177.842 175.328 0.119 0.000 1.087 122 H CA 1.768 57.885 56.048 0.115 0.000 1.319 122 H CB 0.306 30.113 29.762 0.076 0.000 1.379 122 H HN 0.175 nan 8.280 nan 0.000 0.501 123 K N 0.001 120.437 120.400 0.061 0.000 2.063 123 K HA -0.197 4.122 4.320 -0.001 0.000 0.208 123 K C 2.187 178.818 176.600 0.051 0.000 1.048 123 K CA 1.590 57.862 56.287 -0.024 0.000 0.928 123 K CB -0.305 32.189 32.500 -0.011 0.000 0.713 123 K HN 0.217 nan 8.250 nan 0.000 0.442 124 F N 1.580 121.520 119.950 -0.017 0.000 2.069 124 F HA -0.205 4.322 4.527 -0.001 0.000 0.298 124 F C 1.676 177.494 175.800 0.029 0.000 1.113 124 F CA 1.547 59.541 58.000 -0.009 0.000 1.214 124 F CB -0.222 38.776 39.000 -0.002 0.000 0.978 124 F HN -0.028 nan 8.300 nan 0.000 0.474 125 L N 0.120 121.482 121.223 0.232 0.000 2.093 125 L HA -0.226 4.114 4.340 -0.001 0.000 0.208 125 L C 2.193 179.104 176.870 0.068 0.000 1.085 125 L CA 1.101 56.057 54.840 0.193 0.000 0.755 125 L CB -0.878 41.469 42.059 0.480 0.000 0.904 125 L HN 0.193 nan 8.230 nan 0.000 0.435 126 N N 0.436 119.165 118.700 0.048 0.000 2.120 126 N HA -0.144 4.596 4.740 -0.001 0.000 0.188 126 N C 1.928 177.374 175.510 -0.106 0.000 1.024 126 N CA 1.161 54.197 53.050 -0.023 0.000 0.852 126 N CB -0.181 38.251 38.487 -0.092 0.000 1.003 126 N HN 0.271 nan 8.380 nan 0.000 0.424 127 R N 0.355 120.760 120.500 -0.159 0.000 2.081 127 R HA 0.050 4.390 4.340 -0.001 0.000 0.235 127 R C 2.204 178.333 176.300 -0.285 0.000 1.131 127 R CA 0.907 56.889 56.100 -0.197 0.000 0.960 127 R CB -0.283 29.900 30.300 -0.194 0.000 0.856 127 R HN 0.241 nan 8.270 nan 0.000 0.436 128 I N 0.339 120.631 120.570 -0.463 0.000 2.252 128 I HA -0.222 3.947 4.170 -0.001 0.000 0.245 128 I C 2.524 178.321 176.117 -0.534 0.000 1.102 128 I CA 1.173 62.073 61.300 -0.667 0.000 1.385 128 I CB -0.339 37.008 38.000 -1.087 0.000 1.064 128 I HN 0.188 nan 8.210 nan 0.000 0.414 129 A N 0.195 122.845 122.820 -0.283 0.000 1.972 129 A HA -0.203 4.117 4.320 -0.001 0.000 0.219 129 A C 1.817 179.303 177.584 -0.164 0.000 1.169 129 A CA 1.858 53.847 52.037 -0.081 0.000 0.635 129 A CB -0.422 18.623 19.000 0.076 0.000 0.810 129 A HN 0.335 nan 8.150 nan 0.000 0.446 130 D N -1.372 118.932 120.400 -0.160 0.000 2.348 130 D HA 0.008 4.647 4.640 -0.001 0.000 0.211 130 D C 0.412 176.609 176.300 -0.172 0.000 0.998 130 D CA 0.269 54.179 54.000 -0.150 0.000 0.873 130 D CB -0.224 40.506 40.800 -0.115 0.000 0.925 130 D HN 0.525 nan 8.370 nan 0.000 0.524 131 H N 1.151 120.055 119.070 -0.278 0.000 2.620 131 H HA 0.100 4.656 4.556 -0.001 0.000 0.313 131 H C -1.757 173.400 175.328 -0.285 0.000 1.075 131 H CA -1.592 54.293 56.048 -0.271 0.000 1.397 131 H CB 1.977 31.546 29.762 -0.322 0.000 1.446 131 H HN -0.202 nan 8.280 nan 0.000 0.493 132 P HA -0.110 nan 4.420 nan 0.000 0.225 132 P C 1.208 178.503 177.300 -0.008 0.000 1.148 132 P CA 1.493 64.461 63.100 -0.220 0.000 0.779 132 P CB 0.311 31.885 31.700 -0.209 0.000 0.780 133 T N -4.560 110.067 114.554 0.122 0.000 3.038 133 T HA 0.133 4.482 4.350 -0.001 0.000 0.244 133 T C 1.765 176.415 174.700 -0.084 0.000 1.016 133 T CA 0.068 62.239 62.100 0.118 0.000 1.098 133 T CB -1.045 67.882 68.868 0.098 0.000 0.954 133 T HN -0.026 nan 8.240 nan 0.000 0.469 134 L N 1.319 122.413 121.223 -0.215 0.000 2.141 134 L HA -0.006 4.333 4.340 -0.001 0.000 0.209 134 L C 3.101 179.722 176.870 -0.414 0.000 1.094 134 L CA 1.449 56.001 54.840 -0.480 0.000 0.763 134 L CB -1.020 40.628 42.059 -0.684 0.000 0.908 134 L HN 0.347 nan 8.230 nan 0.000 0.437 135 T N -0.385 113.908 114.554 -0.436 0.000 2.881 135 T HA -0.131 4.219 4.350 -0.001 0.000 0.270 135 T C 1.178 175.718 174.700 -0.267 0.000 1.068 135 T CA 1.233 63.067 62.100 -0.444 0.000 1.131 135 T CB -0.163 68.347 68.868 -0.596 0.000 0.871 135 T HN 0.192 nan 8.240 nan 0.000 0.479 136 F N 1.559 121.564 119.950 0.093 0.000 2.693 136 F HA 0.383 4.909 4.527 -0.001 0.000 0.303 136 F C 1.072 176.945 175.800 0.122 0.000 1.097 136 F CA -1.079 56.986 58.000 0.108 0.000 1.330 136 F CB -0.628 38.413 39.000 0.068 0.000 1.067 136 F HN 0.114 nan 8.300 nan 0.000 0.565 137 N N 1.841 120.683 118.700 0.236 0.000 2.492 137 N HA -0.108 4.632 4.740 -0.001 0.000 0.262 137 N C 1.365 177.005 175.510 0.217 0.000 1.202 137 N CA 0.299 53.471 53.050 0.204 0.000 0.926 137 N CB 1.017 39.577 38.487 0.121 0.000 1.078 137 N HN 0.143 nan 8.380 nan 0.000 0.454 138 E N 2.812 123.110 120.200 0.163 0.000 2.153 138 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 138 E C 0.532 177.236 176.600 0.174 0.000 0.988 138 E CA 1.632 58.118 56.400 0.145 0.000 0.811 138 E CB 0.082 29.848 29.700 0.109 0.000 0.746 138 E HN 0.581 nan 8.360 nan 0.000 0.466 139 D N -0.704 119.805 120.400 0.181 0.000 2.234 139 D HA -0.106 4.534 4.640 -0.001 0.000 0.205 139 D C 1.520 178.036 176.300 0.360 0.000 0.962 139 D CA 0.460 54.619 54.000 0.264 0.000 0.855 139 D CB -0.291 40.537 40.800 0.046 0.000 0.951 139 D HN 0.226 nan 8.370 nan 0.000 0.500 140 F N 2.400 122.405 119.950 0.091 0.000 2.102 140 F HA -0.154 4.372 4.527 -0.001 0.000 0.298 140 F C 2.231 178.116 175.800 0.142 0.000 1.105 140 F CA 1.391 59.443 58.000 0.086 0.000 1.239 140 F CB -0.178 38.808 39.000 -0.022 0.000 0.991 140 F HN -0.216 nan 8.300 nan 0.000 0.474 141 K N 0.517 120.952 120.400 0.057 0.000 2.032 141 K HA -0.207 4.113 4.320 -0.001 0.000 0.209 141 K C 2.206 178.757 176.600 -0.080 0.000 1.048 141 K CA 2.320 58.547 56.287 -0.100 0.000 0.927 141 K CB -0.483 32.009 32.500 -0.014 0.000 0.712 141 K HN 0.407 nan 8.250 nan 0.000 0.441 142 I N 0.401 121.006 120.570 0.058 0.000 2.226 142 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 142 I C 2.230 178.379 176.117 0.054 0.000 1.100 142 I CA 1.138 62.474 61.300 0.059 0.000 1.374 142 I CB -0.297 37.797 38.000 0.158 0.000 1.057 142 I HN 0.202 nan 8.210 nan 0.000 0.413 143 F N 1.440 121.410 119.950 0.034 0.000 2.126 143 F HA -0.221 4.306 4.527 -0.001 0.000 0.299 143 F C 2.073 177.805 175.800 -0.113 0.000 1.096 143 F CA 1.699 59.702 58.000 0.004 0.000 1.255 143 F CB -0.109 38.976 39.000 0.142 0.000 0.997 143 F HN -0.093 nan 8.300 nan 0.000 0.479 144 L N -0.455 120.712 121.223 -0.093 0.000 2.492 144 L HA -0.015 4.324 4.340 -0.001 0.000 0.223 144 L C 1.799 178.523 176.870 -0.243 0.000 1.132 144 L CA 1.281 55.994 54.840 -0.211 0.000 0.850 144 L CB -0.602 41.268 42.059 -0.314 0.000 0.966 144 L HN 0.370 nan 8.230 nan 0.000 0.454 145 T N -4.913 109.478 114.554 -0.271 0.000 2.966 145 T HA 0.326 4.675 4.350 -0.001 0.000 0.254 145 T C 0.817 175.476 174.700 -0.069 0.000 0.961 145 T CA 0.251 62.157 62.100 -0.323 0.000 0.915 145 T CB 0.223 68.655 68.868 -0.726 0.000 1.186 145 T HN 0.058 nan 8.240 nan 0.000 0.505 146 A N 1.794 124.564 122.820 -0.084 0.000 2.445 146 A HA 0.485 4.805 4.320 -0.001 0.000 0.242 146 A C 0.546 178.137 177.584 0.013 0.000 1.075 146 A CA -0.021 51.995 52.037 -0.035 0.000 0.777 146 A CB -0.397 18.558 19.000 -0.075 0.000 1.013 146 A HN 0.577 nan 8.150 nan 0.000 0.493 147 Q N -1.319 118.498 119.800 0.028 0.000 2.463 147 Q HA -0.202 4.138 4.340 -0.001 0.000 0.299 147 Q C 0.316 176.384 176.000 0.113 0.000 1.353 147 Q CA 0.358 56.181 55.803 0.035 0.000 0.828 147 Q CB -2.146 26.615 28.738 0.038 0.000 1.157 147 Q HN 1.355 nan 8.270 nan 0.000 0.436 148 A N -0.204 122.700 122.820 0.140 0.000 2.462 148 A HA 0.322 4.641 4.320 -0.001 0.000 0.243 148 A C -0.249 177.438 177.584 0.172 0.000 1.076 148 A CA 0.042 52.223 52.037 0.241 0.000 0.773 148 A CB 0.301 19.465 19.000 0.274 0.000 1.010 148 A HN 0.357 nan 8.150 nan 0.000 0.493 149 W N 0.619 121.924 121.300 0.008 0.000 2.436 149 W HA 0.449 5.108 4.660 -0.001 0.000 0.347 149 W C 0.772 177.273 176.519 -0.031 0.000 1.136 149 W CA -0.500 56.836 57.345 -0.015 0.000 1.286 149 W CB 0.574 30.023 29.460 -0.017 0.000 1.253 149 W HN 0.755 nan 8.180 nan 0.000 0.617 150 E N 0.000 120.299 120.200 0.164 0.000 2.725 150 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 150 E CA 0.000 56.445 56.400 0.075 0.000 0.976 150 E CB 0.000 29.721 29.700 0.034 0.000 0.812 150 E HN 0.000 nan 8.360 nan 0.000 0.440