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 3p51_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKVYNSIVVD APVERVWSRI RNFHDFSWAP SLIKSCKKVG GGGGYSVGAR DATA SEQUENCE RLLNGEFLDT LIAYSEIERR IXYSXDEGPS PVSSGEIYNY VGNLHLLPVT DATA SEQUENCE IDDTTFVEWS GSWESASTEA VEYXNTVYRS LLADLAAEFT SESRR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.601 177.300 -1.165 0.000 1.155 2 P CA 0.000 62.570 63.100 -0.883 0.000 0.800 2 P CB 0.000 31.196 31.700 -0.840 0.000 0.726 3 K N -0.843 119.129 120.400 -0.713 0.000 2.555 3 K HA 0.805 5.125 4.320 0.000 0.000 0.279 3 K C -1.100 175.471 176.600 -0.048 0.000 0.986 3 K CA -0.948 55.090 56.287 -0.414 0.000 0.880 3 K CB 2.162 34.537 32.500 -0.209 0.000 1.474 3 K HN 0.324 nan 8.250 nan 0.000 0.433 4 V N -1.985 118.050 119.914 0.201 0.000 3.040 4 V HA 0.705 4.825 4.120 0.000 0.000 0.312 4 V C -1.660 174.623 176.094 0.314 0.000 1.115 4 V CA -0.873 61.605 62.300 0.297 0.000 0.998 4 V CB 1.620 33.705 31.823 0.437 0.000 1.042 4 V HN 0.922 nan 8.190 nan 0.000 0.433 5 Y N 2.169 122.557 120.300 0.145 0.000 2.362 5 Y HA 0.656 5.206 4.550 0.000 0.000 0.326 5 Y C -0.980 174.994 175.900 0.123 0.000 1.083 5 Y CA -0.459 57.712 58.100 0.119 0.000 1.073 5 Y CB 1.845 40.361 38.460 0.094 0.000 1.211 5 Y HN 0.901 nan 8.280 nan 0.000 0.433 6 N N 3.658 122.117 118.700 -0.401 0.000 2.235 6 N HA 0.633 5.373 4.740 0.000 0.000 0.293 6 N C -1.690 173.564 175.510 -0.426 0.000 1.083 6 N CA -0.569 52.330 53.050 -0.252 0.000 0.801 6 N CB 2.374 40.845 38.487 -0.027 0.000 1.559 6 N HN 0.636 nan 8.380 nan 0.000 0.472 7 S N 0.067 115.620 115.700 -0.245 0.000 2.570 7 S HA 0.824 5.294 4.470 0.000 0.000 0.270 7 S C -0.699 173.814 174.600 -0.144 0.000 1.149 7 S CA -0.834 57.184 58.200 -0.303 0.000 0.837 7 S CB 1.696 64.704 63.200 -0.319 0.000 1.124 7 S HN 0.563 nan 8.310 nan 0.000 0.465 8 I N -1.872 118.563 120.570 -0.225 0.000 3.102 8 I HA 0.833 5.003 4.170 0.000 0.000 0.310 8 I C -1.618 174.449 176.117 -0.082 0.000 1.246 8 I CA -1.471 59.786 61.300 -0.073 0.000 0.979 8 I CB 1.859 39.849 38.000 -0.017 0.000 1.267 8 I HN 0.473 nan 8.210 nan 0.000 0.451 9 V N 3.614 123.550 119.914 0.036 0.000 2.435 9 V HA 0.479 4.599 4.120 0.000 0.000 0.290 9 V C -0.093 176.026 176.094 0.042 0.000 1.030 9 V CA -0.598 61.740 62.300 0.064 0.000 0.881 9 V CB 1.670 33.559 31.823 0.111 0.000 0.983 9 V HN 0.511 nan 8.190 nan 0.000 0.445 10 V N 3.422 123.348 119.914 0.021 0.000 2.417 10 V HA 0.321 4.441 4.120 0.000 0.000 0.291 10 V C 0.128 176.230 176.094 0.014 0.000 1.024 10 V CA -0.552 61.769 62.300 0.034 0.000 0.861 10 V CB 1.867 33.693 31.823 0.007 0.000 0.985 10 V HN 0.876 nan 8.190 nan 0.000 0.436 11 D N 4.322 124.756 120.400 0.056 0.000 2.671 11 D HA 0.491 5.131 4.640 0.000 0.000 0.228 11 D C -0.043 176.268 176.300 0.018 0.000 1.102 11 D CA 0.440 54.463 54.000 0.039 0.000 1.044 11 D CB 0.237 41.072 40.800 0.060 0.000 1.113 11 D HN 0.762 nan 8.370 nan 0.000 0.480 12 A N 2.533 125.303 122.820 -0.084 0.000 2.605 12 A HA 0.586 4.906 4.320 0.000 0.000 0.294 12 A C -2.900 174.565 177.584 -0.198 0.000 1.062 12 A CA -1.214 50.719 52.037 -0.174 0.000 0.682 12 A CB 1.654 20.381 19.000 -0.455 0.000 1.278 12 A HN 0.112 nan 8.150 nan 0.000 0.410 13 P HA 0.137 nan 4.420 nan 0.000 0.272 13 P C 1.032 178.234 177.300 -0.163 0.000 1.223 13 P CA 0.045 63.070 63.100 -0.125 0.000 0.784 13 P CB 1.086 32.737 31.700 -0.081 0.000 0.923 14 V N 2.199 122.039 119.914 -0.123 0.000 2.490 14 V HA -0.257 3.863 4.120 0.000 0.000 0.250 14 V C 2.013 178.063 176.094 -0.073 0.000 1.061 14 V CA 2.156 64.383 62.300 -0.122 0.000 1.064 14 V CB -1.065 30.686 31.823 -0.118 0.000 0.670 14 V HN 0.461 nan 8.190 nan 0.000 0.461 15 E N -0.071 120.099 120.200 -0.051 0.000 2.110 15 E HA -0.230 4.120 4.350 0.000 0.000 0.193 15 E C 2.305 178.910 176.600 0.008 0.000 0.988 15 E CA 1.599 58.006 56.400 0.012 0.000 0.804 15 E CB -0.314 29.387 29.700 0.002 0.000 0.745 15 E HN 0.578 nan 8.360 nan 0.000 0.458 16 R N 0.059 120.512 120.500 -0.079 0.000 2.073 16 R HA -0.061 4.279 4.340 0.000 0.000 0.229 16 R C 2.013 178.190 176.300 -0.204 0.000 1.120 16 R CA 0.941 56.973 56.100 -0.114 0.000 0.967 16 R CB -0.130 30.072 30.300 -0.163 0.000 0.862 16 R HN 0.052 nan 8.270 nan 0.000 0.436 17 V N 0.169 119.863 119.914 -0.366 0.000 2.295 17 V HA -0.281 3.839 4.120 0.000 0.000 0.246 17 V C 2.047 178.065 176.094 -0.126 0.000 1.049 17 V CA 1.926 63.992 62.300 -0.389 0.000 1.024 17 V CB -0.818 30.769 31.823 -0.393 0.000 0.648 17 V HN 0.545 nan 8.190 nan 0.000 0.447 18 W N 0.696 121.853 121.300 -0.238 0.000 2.335 18 W HA -0.266 4.394 4.660 0.000 0.000 0.311 18 W C 2.865 179.312 176.519 -0.119 0.000 1.213 18 W CA 1.896 59.129 57.345 -0.186 0.000 1.274 18 W CB -0.207 29.163 29.460 -0.151 0.000 1.148 18 W HN 0.381 nan 8.180 nan 0.000 0.498 19 S N 0.588 116.240 115.700 -0.080 0.000 2.402 19 S HA -0.286 4.184 4.470 0.000 0.000 0.233 19 S C 1.887 176.395 174.600 -0.152 0.000 1.030 19 S CA 1.886 60.004 58.200 -0.135 0.000 1.003 19 S CB -0.393 62.796 63.200 -0.017 0.000 0.813 19 S HN 0.294 nan 8.310 nan 0.000 0.477 20 R N 1.247 121.675 120.500 -0.119 0.000 2.093 20 R HA 0.201 4.541 4.340 0.000 0.000 0.224 20 R C 2.002 178.127 176.300 -0.291 0.000 1.101 20 R CA 1.724 57.772 56.100 -0.088 0.000 0.979 20 R CB -0.458 29.893 30.300 0.086 0.000 0.877 20 R HN 0.743 nan 8.270 nan 0.000 0.441 21 I N -1.332 118.922 120.570 -0.527 0.000 4.018 21 I HA 0.209 4.379 4.170 0.000 0.000 0.337 21 I C 1.406 177.223 176.117 -0.500 0.000 1.327 21 I CA -0.120 60.748 61.300 -0.720 0.000 1.100 21 I CB 0.109 37.501 38.000 -1.014 0.000 1.025 21 I HN -0.021 nan 8.210 nan 0.000 0.396 22 R N 1.000 121.077 120.500 -0.705 0.000 2.316 22 R HA 0.046 4.386 4.340 0.000 0.000 0.202 22 R C 0.386 176.631 176.300 -0.091 0.000 1.029 22 R CA 0.407 55.920 56.100 -0.977 0.000 1.018 22 R CB -0.488 28.852 30.300 -1.600 0.000 0.888 22 R HN 0.293 nan 8.270 nan 0.000 0.471 23 N N 0.916 119.622 118.700 0.010 0.000 2.457 23 N HA -0.015 4.725 4.740 0.000 0.000 0.250 23 N C -0.240 175.289 175.510 0.031 0.000 0.982 23 N CA -0.555 52.540 53.050 0.074 0.000 0.941 23 N CB 0.765 39.267 38.487 0.024 0.000 1.120 23 N HN 0.092 nan 8.380 nan 0.000 0.505 24 F N 3.780 123.644 119.950 -0.144 0.000 2.250 24 F HA -0.124 4.403 4.527 0.000 0.000 0.301 24 F C 1.121 176.781 175.800 -0.234 0.000 1.077 24 F CA 1.691 59.563 58.000 -0.213 0.000 1.348 24 F CB 0.167 39.018 39.000 -0.248 0.000 1.040 24 F HN 0.708 nan 8.300 nan 0.000 0.509 25 H N -2.347 116.678 119.070 -0.074 0.000 2.551 25 H HA 0.108 4.664 4.556 0.000 0.000 0.271 25 H C -0.266 175.010 175.328 -0.087 0.000 0.984 25 H CA 0.042 56.015 56.048 -0.125 0.000 1.164 25 H CB 0.185 29.912 29.762 -0.057 0.000 1.437 25 H HN 0.009 nan 8.280 nan 0.000 0.550 26 D N 0.010 120.435 120.400 0.042 0.000 2.460 26 D HA 0.022 4.662 4.640 0.000 0.000 0.232 26 D C -0.587 175.785 176.300 0.120 0.000 1.079 26 D CA -0.570 53.483 54.000 0.088 0.000 0.864 26 D CB 0.146 41.014 40.800 0.113 0.000 1.048 26 D HN 0.070 nan 8.370 nan 0.000 0.523 27 F N 2.104 121.984 119.950 -0.117 0.000 2.647 27 F HA 0.106 4.633 4.527 0.000 0.000 0.300 27 F C 1.973 177.506 175.800 -0.446 0.000 1.106 27 F CA -0.329 57.420 58.000 -0.419 0.000 1.313 27 F CB -0.189 38.556 39.000 -0.425 0.000 1.007 27 F HN 0.337 nan 8.300 nan 0.000 0.536 28 S N -0.281 115.451 115.700 0.054 0.000 2.500 28 S HA -0.181 4.289 4.470 0.000 0.000 0.239 28 S C 1.801 176.447 174.600 0.077 0.000 0.989 28 S CA 0.660 58.882 58.200 0.036 0.000 0.951 28 S CB -0.989 62.257 63.200 0.076 0.000 0.759 28 S HN 0.642 nan 8.310 nan 0.000 0.523 29 W N 1.020 122.399 121.300 0.132 0.000 3.047 29 W HA 0.591 5.251 4.660 0.000 0.000 0.250 29 W C 0.394 176.978 176.519 0.107 0.000 1.314 29 W CA -0.088 57.317 57.345 0.100 0.000 1.540 29 W CB -0.477 29.055 29.460 0.121 0.000 1.127 29 W HN 0.404 nan 8.180 nan 0.000 0.679 30 A N 2.825 125.519 122.820 -0.210 0.000 3.204 30 A HA 0.370 4.690 4.320 0.000 0.000 0.327 30 A C -1.487 175.918 177.584 -0.298 0.000 0.998 30 A CA -1.060 50.818 52.037 -0.266 0.000 0.891 30 A CB 0.239 18.899 19.000 -0.566 0.000 1.061 30 A HN -0.110 nan 8.150 nan 0.000 0.478 31 P HA -0.062 nan 4.420 nan 0.000 0.229 31 P C 1.409 178.619 177.300 -0.150 0.000 1.160 31 P CA 1.059 64.069 63.100 -0.150 0.000 0.777 31 P CB 0.358 32.009 31.700 -0.082 0.000 0.814 32 S N 0.174 115.790 115.700 -0.139 0.000 2.348 32 S HA -0.094 4.376 4.470 0.000 0.000 0.221 32 S C 1.879 176.383 174.600 -0.161 0.000 1.033 32 S CA 1.056 59.182 58.200 -0.124 0.000 1.010 32 S CB -0.946 62.195 63.200 -0.098 0.000 0.891 32 S HN 0.149 nan 8.310 nan 0.000 0.442 33 L N 0.413 121.499 121.223 -0.228 0.000 2.316 33 L HA 0.267 4.607 4.340 0.000 0.000 0.207 33 L C -0.494 176.191 176.870 -0.307 0.000 1.070 33 L CA 0.429 55.115 54.840 -0.258 0.000 0.820 33 L CB 0.237 42.110 42.059 -0.311 0.000 0.992 33 L HN 0.139 nan 8.230 nan 0.000 0.466 34 I N 1.748 122.058 120.570 -0.433 0.000 2.308 34 I HA 0.104 4.274 4.170 0.000 0.000 0.293 34 I C 0.635 176.572 176.117 -0.300 0.000 1.078 34 I CA 0.188 61.199 61.300 -0.481 0.000 1.292 34 I CB 0.906 38.377 38.000 -0.882 0.000 1.423 34 I HN 0.197 nan 8.210 nan 0.000 0.493 35 K N 3.495 123.774 120.400 -0.201 0.000 2.284 35 K HA 0.129 4.449 4.320 0.000 0.000 0.198 35 K C 0.513 177.047 176.600 -0.110 0.000 1.048 35 K CA 0.441 56.647 56.287 -0.134 0.000 0.987 35 K CB 0.297 32.739 32.500 -0.097 0.000 0.800 35 K HN 0.689 nan 8.250 nan 0.000 0.486 36 S N -0.886 114.748 115.700 -0.111 0.000 2.533 36 S HA 0.397 4.867 4.470 0.000 0.000 0.271 36 S C -1.033 173.523 174.600 -0.074 0.000 1.143 36 S CA -1.051 57.102 58.200 -0.078 0.000 0.891 36 S CB 1.699 64.867 63.200 -0.054 0.000 1.105 36 S HN 0.141 nan 8.310 nan 0.000 0.468 37 C N 4.051 123.321 119.300 -0.049 0.000 2.547 37 C HA 0.677 5.137 4.460 0.000 0.000 0.327 37 C C -1.205 173.769 174.990 -0.027 0.000 1.076 37 C CA -0.493 58.511 59.018 -0.025 0.000 1.390 37 C CB -0.166 27.581 27.740 0.013 0.000 1.918 37 C HN 0.862 nan 8.230 nan 0.000 0.438 38 K N 4.202 124.585 120.400 -0.028 0.000 2.213 38 K HA 0.276 4.596 4.320 0.000 0.000 0.270 38 K C -0.196 176.364 176.600 -0.066 0.000 1.002 38 K CA -0.334 55.924 56.287 -0.048 0.000 0.868 38 K CB 1.824 34.303 32.500 -0.034 0.000 1.093 38 K HN 0.788 nan 8.250 nan 0.000 0.454 39 K N 1.981 122.273 120.400 -0.180 0.000 2.451 39 K HA 0.116 4.436 4.320 0.000 0.000 0.280 39 K C -0.758 175.774 176.600 -0.113 0.000 1.020 39 K CA -0.076 56.012 56.287 -0.330 0.000 1.008 39 K CB 0.472 32.615 32.500 -0.595 0.000 0.917 39 K HN 0.235 nan 8.250 nan 0.000 0.478 40 V N 3.639 123.555 119.914 0.003 0.000 2.709 40 V HA 0.602 4.722 4.120 0.000 0.000 0.308 40 V C 0.197 176.342 176.094 0.084 0.000 1.062 40 V CA -0.049 62.279 62.300 0.045 0.000 0.901 40 V CB 1.034 32.903 31.823 0.076 0.000 1.003 40 V HN 1.191 nan 8.190 nan 0.000 0.425 41 G N 3.310 112.142 108.800 0.053 0.000 2.828 41 G HA2 0.220 4.180 3.960 0.000 0.000 0.463 41 G HA3 0.220 4.180 3.960 0.000 0.000 0.463 41 G C 0.208 175.143 174.900 0.058 0.000 1.394 41 G CA -0.255 44.881 45.100 0.061 0.000 0.862 41 G HN 1.490 nan 8.290 nan 0.000 0.540 42 G N -1.246 107.587 108.800 0.055 0.000 2.562 42 G HA2 0.835 4.795 3.960 0.000 0.000 0.275 42 G HA3 0.835 4.795 3.960 0.000 0.000 0.275 42 G C 0.874 175.819 174.900 0.076 0.000 1.196 42 G CA 1.087 46.217 45.100 0.050 0.000 0.908 42 G HN 2.675 nan 8.290 nan 0.000 0.524 43 G N -1.740 107.100 108.800 0.066 0.000 2.785 43 G HA2 0.442 4.402 3.960 0.000 0.000 0.686 43 G HA3 0.442 4.402 3.960 0.000 0.000 0.686 43 G C 0.306 175.284 174.900 0.130 0.000 1.155 43 G CA -0.005 45.135 45.100 0.066 0.000 0.760 43 G HN 1.500 nan 8.290 nan 0.000 0.624 44 G N -0.177 108.654 108.800 0.051 0.000 2.510 44 G HA2 0.660 4.620 3.960 0.000 0.000 0.280 44 G HA3 0.660 4.620 3.960 0.000 0.000 0.280 44 G C 1.479 176.289 174.900 -0.149 0.000 1.386 44 G CA 0.233 45.355 45.100 0.037 0.000 1.047 44 G HN 1.857 nan 8.290 nan 0.000 0.527 45 G N -1.806 106.762 108.800 -0.388 0.000 2.625 45 G HA2 0.005 3.965 3.960 0.000 0.000 0.214 45 G HA3 0.005 3.965 3.960 0.000 0.000 0.214 45 G C 0.546 175.021 174.900 -0.709 0.000 1.132 45 G CA 0.782 45.495 45.100 -0.646 0.000 0.782 45 G HN 0.464 nan 8.290 nan 0.000 0.538 46 Y N -0.120 120.007 120.300 -0.290 0.000 2.707 46 Y HA 0.414 4.964 4.550 0.000 0.000 0.249 46 Y C 0.650 176.262 175.900 -0.481 0.000 1.166 46 Y CA -1.423 56.273 58.100 -0.674 0.000 1.184 46 Y CB -0.142 37.878 38.460 -0.734 0.000 1.240 46 Y HN -0.051 nan 8.280 nan 0.000 0.547 47 S N 1.355 116.931 115.700 -0.208 0.000 2.410 47 S HA 0.356 4.826 4.470 0.000 0.000 0.304 47 S C 0.133 174.657 174.600 -0.125 0.000 1.095 47 S CA -0.588 57.542 58.200 -0.117 0.000 1.089 47 S CB 0.964 64.128 63.200 -0.059 0.000 0.968 47 S HN 0.031 nan 8.310 nan 0.000 0.480 48 V N 3.554 123.421 119.914 -0.079 0.000 2.540 48 V HA 0.364 4.484 4.120 0.000 0.000 0.297 48 V C 1.471 177.534 176.094 -0.052 0.000 1.024 48 V CA 1.473 63.735 62.300 -0.064 0.000 1.105 48 V CB 0.091 31.912 31.823 -0.003 0.000 0.938 48 V HN 1.235 nan 8.190 nan 0.000 0.482 49 G N 3.578 112.337 108.800 -0.069 0.000 2.253 49 G HA2 -0.059 3.901 3.960 0.000 0.000 0.209 49 G HA3 -0.059 3.901 3.960 0.000 0.000 0.209 49 G C 0.466 175.361 174.900 -0.009 0.000 0.997 49 G CA 0.098 45.186 45.100 -0.020 0.000 0.640 49 G HN 1.427 nan 8.290 nan 0.000 0.496 50 A N 0.492 123.274 122.820 -0.064 0.000 2.466 50 A HA 0.707 5.027 4.320 0.000 0.000 0.238 50 A C 0.742 178.418 177.584 0.154 0.000 1.074 50 A CA 0.877 52.943 52.037 0.048 0.000 0.774 50 A CB 0.220 19.197 19.000 -0.038 0.000 1.015 50 A HN 0.684 nan 8.150 nan 0.000 0.498 51 R N -0.107 120.634 120.500 0.402 0.000 2.867 51 R HA 0.739 5.079 4.340 0.000 0.000 0.268 51 R C -0.701 175.919 176.300 0.534 0.000 1.014 51 R CA -0.914 55.467 56.100 0.468 0.000 0.946 51 R CB 2.178 32.634 30.300 0.260 0.000 1.208 51 R HN 0.944 nan 8.270 nan 0.000 0.477 52 R N 0.458 121.179 120.500 0.368 0.000 2.707 52 R HA 0.544 4.884 4.340 0.000 0.000 0.272 52 R C -1.783 174.583 176.300 0.109 0.000 1.011 52 R CA -0.999 55.203 56.100 0.170 0.000 0.893 52 R CB 1.268 31.545 30.300 -0.038 0.000 1.233 52 R HN 0.399 nan 8.270 nan 0.000 0.464 53 L N 2.702 123.963 121.223 0.064 0.000 2.325 53 L HA 0.506 4.846 4.340 0.000 0.000 0.281 53 L C -1.485 175.411 176.870 0.043 0.000 1.004 53 L CA -0.620 54.257 54.840 0.061 0.000 0.823 53 L CB 1.629 43.712 42.059 0.039 0.000 1.236 53 L HN 0.636 nan 8.230 nan 0.000 0.415 54 L N 5.287 126.559 121.223 0.082 0.000 2.317 54 L HA 0.544 4.884 4.340 0.000 0.000 0.281 54 L C 0.471 177.398 176.870 0.095 0.000 1.024 54 L CA -0.939 53.931 54.840 0.050 0.000 0.810 54 L CB 1.256 43.311 42.059 -0.007 0.000 1.240 54 L HN 0.657 nan 8.230 nan 0.000 0.427 55 N N 1.996 120.705 118.700 0.013 0.000 2.681 55 N HA -0.222 4.518 4.740 0.000 0.000 0.250 55 N C 1.014 176.520 175.510 -0.006 0.000 1.133 55 N CA 1.393 54.447 53.050 0.007 0.000 0.732 55 N CB -1.100 37.419 38.487 0.054 0.000 1.107 55 N HN 1.151 nan 8.380 nan 0.000 0.559 56 G N -0.341 108.455 108.800 -0.006 0.000 2.168 56 G HA2 -0.353 3.607 3.960 0.000 0.000 0.257 56 G HA3 -0.353 3.607 3.960 0.000 0.000 0.257 56 G C 0.520 175.388 174.900 -0.053 0.000 0.997 56 G CA 1.400 46.484 45.100 -0.026 0.000 0.708 56 G HN 0.794 nan 8.290 nan 0.000 0.520 57 E N -2.069 118.092 120.200 -0.066 0.000 2.641 57 E HA 0.254 4.604 4.350 0.000 0.000 0.201 57 E C 0.024 176.460 176.600 -0.273 0.000 0.921 57 E CA -0.629 55.655 56.400 -0.193 0.000 1.551 57 E CB 0.258 29.778 29.700 -0.301 0.000 1.640 57 E HN 0.293 nan 8.360 nan 0.000 0.906 58 F N 2.426 122.342 119.950 -0.057 0.000 2.390 58 F HA 0.363 4.890 4.527 0.000 0.000 0.361 58 F C -0.236 175.557 175.800 -0.011 0.000 1.124 58 F CA -0.994 56.977 58.000 -0.048 0.000 1.149 58 F CB 1.357 40.317 39.000 -0.068 0.000 1.160 58 F HN 0.035 nan 8.300 nan 0.000 0.501 59 L N 5.270 126.591 121.223 0.164 0.000 2.262 59 L HA 0.464 4.804 4.340 0.000 0.000 0.288 59 L C -0.842 176.159 176.870 0.218 0.000 1.035 59 L CA -0.150 54.784 54.840 0.157 0.000 0.820 59 L CB 0.085 42.209 42.059 0.108 0.000 1.204 59 L HN 0.395 nan 8.230 nan 0.000 0.424 60 D N 2.925 123.477 120.400 0.253 0.000 2.185 60 D HA 0.517 5.157 4.640 0.000 0.000 0.247 60 D C -0.548 176.027 176.300 0.458 0.000 1.027 60 D CA -0.163 54.061 54.000 0.373 0.000 0.861 60 D CB 1.935 42.926 40.800 0.319 0.000 1.202 60 D HN 0.440 nan 8.370 nan 0.000 0.453 61 T N 1.393 116.199 114.554 0.420 0.000 2.807 61 T HA 0.300 4.650 4.350 0.000 0.000 0.279 61 T C -0.157 174.612 174.700 0.116 0.000 0.993 61 T CA -0.634 61.624 62.100 0.263 0.000 0.970 61 T CB 1.249 70.225 68.868 0.180 0.000 0.950 61 T HN 0.090 nan 8.240 nan 0.000 0.441 62 L N 5.417 126.430 121.223 -0.350 0.000 2.433 62 L HA 0.376 4.716 4.340 0.000 0.000 0.275 62 L C 0.886 177.683 176.870 -0.122 0.000 1.128 62 L CA 0.168 54.709 54.840 -0.498 0.000 0.875 62 L CB -0.209 41.265 42.059 -0.976 0.000 1.171 62 L HN 0.772 nan 8.230 nan 0.000 0.463 63 I N 2.131 122.709 120.570 0.013 0.000 4.181 63 I HA 0.645 4.815 4.170 0.000 0.000 0.331 63 I C 0.428 176.574 176.117 0.048 0.000 1.312 63 I CA 0.122 61.449 61.300 0.045 0.000 1.146 63 I CB 0.259 38.308 38.000 0.081 0.000 1.074 63 I HN 0.596 nan 8.210 nan 0.000 0.402 64 A N 0.417 123.277 122.820 0.067 0.000 2.594 64 A HA 0.694 5.014 4.320 0.000 0.000 0.296 64 A C -2.151 175.528 177.584 0.158 0.000 1.061 64 A CA -0.328 51.762 52.037 0.088 0.000 0.689 64 A CB 1.126 20.157 19.000 0.051 0.000 1.280 64 A HN 0.300 nan 8.150 nan 0.000 0.406 65 Y N 0.882 121.205 120.300 0.039 0.000 2.433 65 Y HA 0.646 5.196 4.550 0.000 0.000 0.337 65 Y C -0.376 175.571 175.900 0.078 0.000 1.026 65 Y CA -0.151 58.002 58.100 0.089 0.000 1.037 65 Y CB 2.186 40.706 38.460 0.101 0.000 1.245 65 Y HN 0.876 nan 8.280 nan 0.000 0.443 66 S N 4.354 120.022 115.700 -0.053 0.000 2.756 66 S HA 0.203 4.673 4.470 0.000 0.000 0.303 66 S C 0.295 174.847 174.600 -0.080 0.000 1.135 66 S CA -0.563 57.632 58.200 -0.008 0.000 1.066 66 S CB 1.200 64.345 63.200 -0.092 0.000 1.008 66 S HN 0.920 nan 8.310 nan 0.000 0.482 67 E N 4.505 124.791 120.200 0.142 0.000 2.072 67 E HA -0.016 4.335 4.350 0.000 0.000 0.190 67 E C 1.577 178.089 176.600 -0.147 0.000 0.982 67 E CA 1.458 57.935 56.400 0.128 0.000 0.803 67 E CB -0.156 29.681 29.700 0.229 0.000 0.755 67 E HN 0.805 nan 8.360 nan 0.000 0.453 68 I N 0.143 120.654 120.570 -0.098 0.000 2.315 68 I HA -0.163 4.007 4.170 0.000 0.000 0.248 68 I C 1.036 177.036 176.117 -0.196 0.000 1.117 68 I CA 1.370 62.593 61.300 -0.128 0.000 1.404 68 I CB 0.092 38.050 38.000 -0.070 0.000 1.071 68 I HN 0.075 nan 8.210 nan 0.000 0.419 69 E N 1.176 121.253 120.200 -0.204 0.000 2.472 69 E HA 0.063 4.413 4.350 0.000 0.000 0.196 69 E C -0.043 176.384 176.600 -0.289 0.000 1.033 69 E CA -0.048 56.247 56.400 -0.175 0.000 0.886 69 E CB 0.147 29.767 29.700 -0.135 0.000 0.944 69 E HN 0.441 nan 8.360 nan 0.000 0.492 70 R N 0.875 120.975 120.500 -0.667 0.000 3.209 70 R HA -0.178 4.162 4.340 0.000 0.000 0.252 70 R C 0.112 176.000 176.300 -0.688 0.000 0.958 70 R CA 0.482 55.733 56.100 -1.416 0.000 0.651 70 R CB -1.721 27.753 30.300 -1.376 0.000 1.142 70 R HN 0.095 nan 8.270 nan 0.000 0.441 71 R N 1.175 121.446 120.500 -0.382 0.000 2.673 71 R HA 0.642 4.982 4.340 0.000 0.000 0.281 71 R C -0.551 175.675 176.300 -0.124 0.000 0.991 71 R CA -0.712 55.319 56.100 -0.115 0.000 0.896 71 R CB 1.447 31.661 30.300 -0.144 0.000 1.201 71 R HN 0.198 nan 8.270 nan 0.000 0.457 78 E N 0.356 120.603 120.200 0.078 0.000 2.383 78 E HA 0.704 5.054 4.350 0.000 0.000 0.275 78 E C -0.252 176.310 176.600 -0.063 0.000 0.918 78 E CA -0.889 55.512 56.400 0.002 0.000 0.764 78 E CB 2.956 32.649 29.700 -0.012 0.000 1.252 78 E HN 0.111 nan 8.360 nan 0.000 0.449 79 G N 1.106 109.793 108.800 -0.189 0.000 2.576 79 G HA2 0.534 4.494 3.960 0.000 0.000 0.290 79 G HA3 0.534 4.494 3.960 0.000 0.000 0.290 79 G C -3.057 171.571 174.900 -0.452 0.000 1.442 79 G CA -0.953 43.880 45.100 -0.444 0.000 0.792 79 G HN 0.224 nan 8.290 nan 0.000 0.491 80 P HA 0.295 nan 4.420 nan 0.000 0.274 80 P C 0.370 177.428 177.300 -0.402 0.000 1.237 80 P CA -0.091 62.747 63.100 -0.437 0.000 0.793 80 P CB 1.431 32.866 31.700 -0.440 0.000 0.977 81 S N 1.959 117.472 115.700 -0.312 0.000 2.558 81 S HA 0.077 4.547 4.470 0.000 0.000 0.288 81 S C -1.303 173.000 174.600 -0.495 0.000 1.318 81 S CA -0.805 57.211 58.200 -0.308 0.000 1.056 81 S CB -0.562 62.518 63.200 -0.200 0.000 0.853 81 S HN 0.372 nan 8.310 nan 0.000 0.505 82 P HA 0.162 nan 4.420 nan 0.000 0.258 82 P C 0.218 177.325 177.300 -0.322 0.000 1.416 82 P CA 0.025 62.918 63.100 -0.344 0.000 0.927 82 P CB -0.253 31.291 31.700 -0.259 0.000 1.444 83 V N -2.265 117.410 119.914 -0.398 0.000 2.982 83 V HA 0.269 4.389 4.120 0.000 0.000 0.368 83 V C 0.718 176.675 176.094 -0.228 0.000 1.350 83 V CA -0.514 61.595 62.300 -0.318 0.000 1.251 83 V CB -0.836 30.777 31.823 -0.350 0.000 1.284 83 V HN 0.124 nan 8.190 nan 0.000 0.533 84 S N 0.833 116.419 115.700 -0.190 0.000 2.600 84 S HA 0.244 4.714 4.470 0.000 0.000 0.265 84 S C 1.392 175.962 174.600 -0.049 0.000 1.325 84 S CA 0.370 58.491 58.200 -0.131 0.000 1.002 84 S CB 1.346 64.472 63.200 -0.123 0.000 0.921 84 S HN 0.989 nan 8.310 nan 0.000 0.554 85 S N 0.544 116.234 115.700 -0.017 0.000 2.515 85 S HA 0.084 4.554 4.470 0.000 0.000 0.231 85 S C 1.661 176.294 174.600 0.056 0.000 0.987 85 S CA 0.348 58.574 58.200 0.044 0.000 0.936 85 S CB -0.940 62.288 63.200 0.047 0.000 0.766 85 S HN 1.022 nan 8.310 nan 0.000 0.528 86 G N 2.072 110.886 108.800 0.023 0.000 2.551 86 G HA2 0.028 3.988 3.960 0.000 0.000 0.216 86 G HA3 0.028 3.988 3.960 0.000 0.000 0.216 86 G C 1.382 176.314 174.900 0.052 0.000 1.137 86 G CA 0.518 45.635 45.100 0.029 0.000 0.798 86 G HN 0.762 nan 8.290 nan 0.000 0.536 87 E N -0.356 119.874 120.200 0.050 0.000 2.434 87 E HA 0.214 4.564 4.350 0.000 0.000 0.207 87 E C 1.037 177.720 176.600 0.139 0.000 0.929 87 E CA -0.161 56.283 56.400 0.073 0.000 1.001 87 E CB 0.074 29.786 29.700 0.020 0.000 1.016 87 E HN 0.547 nan 8.360 nan 0.000 0.502 88 I N -1.551 119.108 120.570 0.148 0.000 3.042 88 I HA 0.674 4.844 4.170 0.000 0.000 0.310 88 I C -1.236 175.076 176.117 0.326 0.000 1.117 88 I CA -1.620 59.816 61.300 0.227 0.000 1.003 88 I CB 1.987 40.064 38.000 0.129 0.000 1.228 88 I HN -0.045 nan 8.210 nan 0.000 0.443 89 Y N 0.468 120.905 120.300 0.228 0.000 2.625 89 Y HA 0.558 5.108 4.550 -0.000 0.000 0.338 89 Y C -0.334 175.711 175.900 0.242 0.000 1.123 89 Y CA -1.332 56.885 58.100 0.195 0.000 1.046 89 Y CB 0.780 39.321 38.460 0.135 0.000 1.299 89 Y HN 0.719 nan 8.280 nan 0.000 0.464 90 N N -0.072 118.842 118.700 0.356 0.000 2.727 90 N HA -0.308 4.433 4.740 0.000 0.000 0.249 90 N C -1.257 174.394 175.510 0.235 0.000 1.048 90 N CA 0.932 54.132 53.050 0.250 0.000 0.714 90 N CB -1.647 36.952 38.487 0.186 0.000 0.959 90 N HN 0.866 nan 8.380 nan 0.000 0.544 91 Y N -0.010 120.417 120.300 0.211 0.000 2.465 91 Y HA 0.325 4.875 4.550 0.000 0.000 0.331 91 Y C 0.231 176.242 175.900 0.186 0.000 1.102 91 Y CA -0.144 58.100 58.100 0.240 0.000 1.358 91 Y CB 0.719 39.284 38.460 0.175 0.000 1.213 91 Y HN -0.012 nan 8.280 nan 0.000 0.525 92 V N 6.213 126.045 119.914 -0.138 0.000 2.531 92 V HA 0.595 4.715 4.120 0.000 0.000 0.301 92 V C 0.208 176.180 176.094 -0.202 0.000 1.034 92 V CA -0.539 61.728 62.300 -0.055 0.000 0.865 92 V CB 1.599 33.396 31.823 -0.044 0.000 0.995 92 V HN 0.965 nan 8.190 nan 0.000 0.424 93 G N 2.206 110.832 108.800 -0.290 0.000 2.400 93 G HA2 0.576 4.536 3.960 0.000 0.000 0.333 93 G HA3 0.576 4.536 3.960 0.000 0.000 0.333 93 G C -0.872 173.868 174.900 -0.267 0.000 1.143 93 G CA -0.481 44.451 45.100 -0.281 0.000 0.914 93 G HN 0.549 nan 8.290 nan 0.000 0.480 94 N N 0.900 119.635 118.700 0.059 0.000 2.558 94 N HA 0.255 4.995 4.740 0.000 0.000 0.285 94 N C -1.819 173.651 175.510 -0.067 0.000 1.112 94 N CA -0.585 52.470 53.050 0.009 0.000 0.857 94 N CB 1.694 40.189 38.487 0.013 0.000 1.376 94 N HN 0.381 nan 8.380 nan 0.000 0.526 95 L N 3.960 125.049 121.223 -0.224 0.000 2.313 95 L HA 0.627 4.967 4.340 0.000 0.000 0.283 95 L C -1.242 175.522 176.870 -0.176 0.000 1.013 95 L CA -0.327 54.190 54.840 -0.540 0.000 0.816 95 L CB 0.938 42.404 42.059 -0.988 0.000 1.236 95 L HN 0.716 nan 8.230 nan 0.000 0.419 96 H N 4.258 123.169 119.070 -0.266 0.000 2.954 96 H HA 0.649 5.205 4.556 0.000 0.000 0.361 96 H C -1.934 173.302 175.328 -0.154 0.000 1.122 96 H CA -0.677 55.267 56.048 -0.173 0.000 1.217 96 H CB 1.294 30.996 29.762 -0.099 0.000 1.776 96 H HN 0.661 nan 8.280 nan 0.000 0.533 97 L N 5.239 126.098 121.223 -0.607 0.000 2.334 97 L HA 0.576 4.916 4.340 0.000 0.000 0.273 97 L C -0.750 175.759 176.870 -0.600 0.000 1.013 97 L CA -0.948 53.597 54.840 -0.490 0.000 0.816 97 L CB 1.753 43.635 42.059 -0.295 0.000 1.278 97 L HN 0.445 nan 8.230 nan 0.000 0.431 98 L N 3.042 124.109 121.223 -0.260 0.000 2.409 98 L HA 0.577 4.917 4.340 0.000 0.000 0.262 98 L C -2.478 174.352 176.870 -0.067 0.000 0.992 98 L CA -1.792 52.956 54.840 -0.152 0.000 0.817 98 L CB 2.989 45.020 42.059 -0.047 0.000 1.350 98 L HN 0.339 nan 8.230 nan 0.000 0.411 99 P HA 0.135 nan 4.420 nan 0.000 0.279 99 P C -0.835 176.441 177.300 -0.041 0.000 1.239 99 P CA -0.306 62.755 63.100 -0.064 0.000 0.789 99 P CB 1.497 33.151 31.700 -0.076 0.000 0.933 100 V N 3.474 123.374 119.914 -0.023 0.000 2.270 100 V HA 0.065 4.185 4.120 0.000 0.000 0.263 100 V C 1.979 178.056 176.094 -0.029 0.000 1.066 100 V CA 0.164 62.451 62.300 -0.021 0.000 0.857 100 V CB -0.188 31.639 31.823 0.008 0.000 1.099 100 V HN 0.727 nan 8.190 nan 0.000 0.476 101 T N 1.641 116.173 114.554 -0.037 0.000 2.867 101 T HA -0.155 4.195 4.350 0.000 0.000 0.268 101 T C 1.781 176.465 174.700 -0.027 0.000 1.057 101 T CA 1.229 63.308 62.100 -0.035 0.000 1.136 101 T CB -0.177 68.668 68.868 -0.038 0.000 0.874 101 T HN 0.388 nan 8.240 nan 0.000 0.466 102 I N 3.627 124.182 120.570 -0.024 0.000 2.286 102 I HA -0.095 4.075 4.170 0.000 0.000 0.248 102 I C 1.084 177.193 176.117 -0.014 0.000 1.115 102 I CA 1.565 62.855 61.300 -0.018 0.000 1.392 102 I CB -0.245 37.746 38.000 -0.016 0.000 1.065 102 I HN 0.481 nan 8.210 nan 0.000 0.418 103 D N -2.222 118.171 120.400 -0.012 0.000 2.513 103 D HA 0.091 4.731 4.640 0.000 0.000 0.222 103 D C 0.445 176.737 176.300 -0.013 0.000 1.210 103 D CA 0.114 54.109 54.000 -0.008 0.000 0.825 103 D CB -0.479 40.320 40.800 -0.002 0.000 1.037 103 D HN 0.212 nan 8.370 nan 0.000 0.506 104 D N 0.375 120.763 120.400 -0.020 0.000 2.746 104 D HA -0.165 4.475 4.640 0.000 0.000 0.236 104 D C -0.189 176.090 176.300 -0.036 0.000 1.129 104 D CA 1.443 55.425 54.000 -0.030 0.000 0.691 104 D CB -1.253 39.531 40.800 -0.026 0.000 1.077 104 D HN 0.517 nan 8.370 nan 0.000 0.432 105 T N -3.805 110.732 114.554 -0.030 0.000 2.864 105 T HA 0.794 5.144 4.350 0.000 0.000 0.276 105 T C 0.249 174.924 174.700 -0.041 0.000 1.006 105 T CA -0.478 61.602 62.100 -0.034 0.000 0.970 105 T CB 1.899 70.764 68.868 -0.006 0.000 1.420 105 T HN -0.009 nan 8.240 nan 0.000 0.601 106 T N 1.269 115.799 114.554 -0.040 0.000 2.879 106 T HA 0.504 4.854 4.350 0.000 0.000 0.290 106 T C -1.519 173.196 174.700 0.024 0.000 0.993 106 T CA -0.457 61.616 62.100 -0.044 0.000 0.975 106 T CB 0.860 69.649 68.868 -0.131 0.000 0.981 106 T HN 0.559 nan 8.240 nan 0.000 0.439 107 F N 4.335 124.224 119.950 -0.102 0.000 2.404 107 F HA 0.648 5.175 4.527 0.000 0.000 0.345 107 F C -0.724 175.008 175.800 -0.114 0.000 1.110 107 F CA -0.629 57.323 58.000 -0.080 0.000 1.130 107 F CB 0.695 39.654 39.000 -0.069 0.000 1.129 107 F HN 0.266 nan 8.300 nan 0.000 0.500 108 V N 6.243 125.719 119.914 -0.730 0.000 2.444 108 V HA 0.355 4.475 4.120 0.000 0.000 0.294 108 V C -0.819 174.806 176.094 -0.781 0.000 1.022 108 V CA -0.801 61.151 62.300 -0.581 0.000 0.850 108 V CB 1.432 33.078 31.823 -0.295 0.000 0.992 108 V HN 0.774 nan 8.190 nan 0.000 0.426 109 E N 3.803 123.675 120.200 -0.546 0.000 2.238 109 E HA 0.537 4.887 4.350 0.000 0.000 0.267 109 E C -1.745 174.743 176.600 -0.187 0.000 0.887 109 E CA -0.907 55.252 56.400 -0.400 0.000 0.769 109 E CB 2.712 32.362 29.700 -0.084 0.000 1.187 109 E HN 0.546 nan 8.360 nan 0.000 0.416 110 W N 2.545 123.593 121.300 -0.420 0.000 2.647 110 W HA 0.363 5.023 4.660 0.000 0.000 0.328 110 W C -1.391 174.879 176.519 -0.414 0.000 1.018 110 W CA -0.919 56.202 57.345 -0.373 0.000 1.245 110 W CB 1.981 31.165 29.460 -0.460 0.000 1.356 110 W HN 0.573 nan 8.180 nan 0.000 0.443 111 S N 2.165 117.965 115.700 0.167 0.000 2.537 111 S HA 0.912 5.382 4.470 0.000 0.000 0.301 111 S C -0.073 174.626 174.600 0.164 0.000 1.092 111 S CA -0.670 57.633 58.200 0.173 0.000 1.048 111 S CB 2.156 65.494 63.200 0.230 0.000 1.053 111 S HN 0.558 nan 8.310 nan 0.000 0.501 112 G N 0.802 109.732 108.800 0.217 0.000 2.638 112 G HA2 0.644 4.604 3.960 0.000 0.000 0.302 112 G HA3 0.644 4.604 3.960 0.000 0.000 0.302 112 G C -1.056 173.917 174.900 0.122 0.000 1.365 112 G CA -0.728 44.506 45.100 0.224 0.000 0.987 112 G HN 0.885 nan 8.290 nan 0.000 0.495 113 S N -0.084 115.547 115.700 -0.115 0.000 2.541 113 S HA 0.876 5.346 4.470 0.000 0.000 0.271 113 S C -1.128 173.450 174.600 -0.037 0.000 1.133 113 S CA -0.913 57.210 58.200 -0.129 0.000 0.876 113 S CB 1.517 64.624 63.200 -0.155 0.000 1.105 113 S HN 1.739 nan 8.310 nan 0.000 0.470 114 W N 0.109 121.276 121.300 -0.222 0.000 2.959 114 W HA 0.779 5.439 4.660 -0.000 0.000 0.358 114 W C -1.541 174.858 176.519 -0.201 0.000 1.228 114 W CA -0.764 56.479 57.345 -0.171 0.000 1.183 114 W CB 0.422 29.880 29.460 -0.002 0.000 1.467 114 W HN 0.537 nan 8.180 nan 0.000 0.578 115 E N 1.423 121.514 120.200 -0.182 0.000 2.191 115 E HA 0.626 4.976 4.350 0.000 0.000 0.274 115 E C -1.128 175.330 176.600 -0.237 0.000 0.948 115 E CA -0.714 55.401 56.400 -0.475 0.000 0.802 115 E CB 1.980 30.984 29.700 -1.161 0.000 1.137 115 E HN 0.477 nan 8.360 nan 0.000 0.397 116 S N -0.160 115.492 115.700 -0.081 0.000 2.565 116 S HA 0.428 4.898 4.470 0.000 0.000 0.274 116 S C -0.259 174.401 174.600 0.100 0.000 1.144 116 S CA 0.096 58.372 58.200 0.125 0.000 0.849 116 S CB 1.142 64.526 63.200 0.306 0.000 1.103 116 S HN 0.448 nan 8.310 nan 0.000 0.455 117 A N 1.815 124.714 122.820 0.132 0.000 2.168 117 A HA 0.411 4.731 4.320 0.000 0.000 0.215 117 A C 1.024 178.656 177.584 0.080 0.000 1.152 117 A CA 1.293 53.389 52.037 0.098 0.000 0.716 117 A CB -0.647 18.411 19.000 0.097 0.000 0.794 117 A HN 1.551 nan 8.150 nan 0.000 0.465 118 S N -2.507 113.255 115.700 0.103 0.000 2.697 118 S HA 0.464 4.934 4.470 0.000 0.000 0.289 118 S C 0.326 175.006 174.600 0.133 0.000 1.149 118 S CA 0.330 58.589 58.200 0.098 0.000 0.850 118 S CB 1.174 64.429 63.200 0.091 0.000 1.151 118 S HN 0.534 nan 8.310 nan 0.000 0.491 119 T N -2.707 111.919 114.554 0.119 0.000 3.134 119 T HA 0.296 4.646 4.350 0.000 0.000 0.260 119 T C 1.013 175.836 174.700 0.204 0.000 1.027 119 T CA 0.275 62.468 62.100 0.156 0.000 0.913 119 T CB -0.241 68.680 68.868 0.088 0.000 1.046 119 T HN 0.734 nan 8.240 nan 0.000 0.553 120 E N 1.468 121.770 120.200 0.171 0.000 2.171 120 E HA -0.155 4.195 4.350 0.000 0.000 0.197 120 E C 2.071 178.770 176.600 0.165 0.000 0.997 120 E CA 1.241 57.721 56.400 0.133 0.000 0.810 120 E CB -0.361 29.386 29.700 0.079 0.000 0.738 120 E HN 0.709 nan 8.360 nan 0.000 0.467 121 A N 0.122 123.086 122.820 0.240 0.000 2.206 121 A HA 0.027 4.347 4.320 0.000 0.000 0.211 121 A C 2.124 179.928 177.584 0.367 0.000 1.158 121 A CA 0.364 52.519 52.037 0.198 0.000 0.761 121 A CB 0.011 18.987 19.000 -0.040 0.000 0.801 121 A HN 0.191 nan 8.150 nan 0.000 0.473 122 V N 0.036 120.225 119.914 0.458 0.000 2.270 122 V HA -0.271 3.849 4.120 0.000 0.000 0.245 122 V C 2.523 178.789 176.094 0.286 0.000 1.043 122 V CA 2.320 64.891 62.300 0.450 0.000 1.014 122 V CB -0.566 31.432 31.823 0.292 0.000 0.645 122 V HN 0.824 nan 8.190 nan 0.000 0.447 123 E N -0.724 119.601 120.200 0.208 0.000 2.085 123 E HA -0.232 4.119 4.350 0.000 0.000 0.194 123 E C 1.266 177.940 176.600 0.124 0.000 0.994 123 E CA 0.957 57.443 56.400 0.144 0.000 0.801 123 E CB -0.209 29.561 29.700 0.116 0.000 0.743 123 E HN 0.617 nan 8.360 nan 0.000 0.453 127 T N 1.601 116.072 114.554 -0.139 0.000 2.737 127 T HA 0.002 4.352 4.350 0.000 0.000 0.265 127 T C 1.982 176.510 174.700 -0.286 0.000 1.038 127 T CA 1.597 63.581 62.100 -0.194 0.000 1.144 127 T CB -0.065 68.665 68.868 -0.229 0.000 0.866 127 T HN -0.037 nan 8.240 nan 0.000 0.434 128 V N 0.491 120.121 119.914 -0.474 0.000 2.233 128 V HA -0.190 3.930 4.120 0.000 0.000 0.247 128 V C 2.237 178.066 176.094 -0.442 0.000 1.050 128 V CA 1.702 63.668 62.300 -0.557 0.000 1.010 128 V CB -0.744 30.607 31.823 -0.788 0.000 0.637 128 V HN 0.454 nan 8.190 nan 0.000 0.444 129 Y N 0.642 120.733 120.300 -0.348 0.000 2.207 129 Y HA -0.184 4.366 4.550 0.000 0.000 0.287 129 Y C 2.642 178.433 175.900 -0.182 0.000 1.156 129 Y CA 1.318 59.186 58.100 -0.386 0.000 1.182 129 Y CB -0.722 37.523 38.460 -0.358 0.000 0.979 129 Y HN 0.192 nan 8.280 nan 0.000 0.521 130 R N -0.957 119.556 120.500 0.022 0.000 2.092 130 R HA -0.129 4.211 4.340 0.000 0.000 0.231 130 R C 2.665 178.973 176.300 0.012 0.000 1.119 130 R CA 1.305 57.422 56.100 0.029 0.000 0.970 130 R CB -0.476 29.832 30.300 0.012 0.000 0.864 130 R HN 0.190 nan 8.270 nan 0.000 0.440 131 S N 0.719 116.388 115.700 -0.052 0.000 2.355 131 S HA -0.053 4.417 4.470 0.000 0.000 0.222 131 S C 1.925 176.515 174.600 -0.017 0.000 1.031 131 S CA 0.879 59.043 58.200 -0.060 0.000 0.993 131 S CB -0.101 63.018 63.200 -0.135 0.000 0.859 131 S HN 0.203 nan 8.310 nan 0.000 0.453 132 L N 0.978 122.188 121.223 -0.023 0.000 2.017 132 L HA -0.096 4.244 4.340 0.000 0.000 0.208 132 L C 2.551 179.635 176.870 0.357 0.000 1.073 132 L CA 1.276 56.180 54.840 0.107 0.000 0.745 132 L CB -0.655 41.458 42.059 0.090 0.000 0.894 132 L HN 0.338 nan 8.230 nan 0.000 0.432 133 L N -0.354 121.068 121.223 0.332 0.000 2.083 133 L HA -0.180 4.160 4.340 0.000 0.000 0.209 133 L C 2.902 179.904 176.870 0.220 0.000 1.083 133 L CA 1.063 56.101 54.840 0.330 0.000 0.752 133 L CB -0.736 41.464 42.059 0.235 0.000 0.899 133 L HN 0.248 nan 8.230 nan 0.000 0.433 134 A N -0.161 122.746 122.820 0.145 0.000 1.933 134 A HA -0.240 4.080 4.320 0.000 0.000 0.218 134 A C 1.914 179.564 177.584 0.111 0.000 1.175 134 A CA 1.986 54.083 52.037 0.100 0.000 0.628 134 A CB -0.494 18.538 19.000 0.054 0.000 0.814 134 A HN 0.341 nan 8.150 nan 0.000 0.444 135 D N -0.498 119.981 120.400 0.131 0.000 2.117 135 D HA -0.131 4.509 4.640 0.000 0.000 0.197 135 D C 1.816 178.237 176.300 0.202 0.000 0.987 135 D CA 1.167 55.249 54.000 0.138 0.000 0.829 135 D CB -0.384 40.494 40.800 0.130 0.000 0.961 135 D HN 0.318 nan 8.370 nan 0.000 0.460 136 L N 0.843 122.260 121.223 0.324 0.000 2.046 136 L HA -0.074 4.266 4.340 0.000 0.000 0.208 136 L C 2.118 179.132 176.870 0.240 0.000 1.077 136 L CA 1.734 56.770 54.840 0.327 0.000 0.747 136 L CB -0.893 41.368 42.059 0.337 0.000 0.896 136 L HN -0.022 nan 8.230 nan 0.000 0.432 137 A N -0.711 122.224 122.820 0.191 0.000 1.898 137 A HA -0.081 4.239 4.320 0.000 0.000 0.216 137 A C 2.431 180.083 177.584 0.114 0.000 1.181 137 A CA 1.695 53.827 52.037 0.158 0.000 0.620 137 A CB -1.132 17.936 19.000 0.113 0.000 0.819 137 A HN 0.529 nan 8.150 nan 0.000 0.442 138 A N -0.269 122.597 122.820 0.076 0.000 1.972 138 A HA -0.177 4.143 4.320 0.000 0.000 0.219 138 A C 1.973 179.545 177.584 -0.019 0.000 1.169 138 A CA 1.881 53.938 52.037 0.033 0.000 0.635 138 A CB -0.477 18.538 19.000 0.025 0.000 0.810 138 A HN 0.711 nan 8.150 nan 0.000 0.446 139 E N -1.628 118.523 120.200 -0.081 0.000 2.152 139 E HA -0.075 4.275 4.350 0.000 0.000 0.192 139 E C -0.520 175.819 176.600 -0.435 0.000 0.983 139 E CA 0.495 56.715 56.400 -0.301 0.000 0.818 139 E CB -0.040 29.387 29.700 -0.456 0.000 0.758 139 E HN 0.493 nan 8.360 nan 0.000 0.467 140 F N 1.326 121.297 119.950 0.034 0.000 2.371 140 F HA 0.315 4.842 4.527 0.000 0.000 0.343 140 F C -0.295 175.518 175.800 0.020 0.000 1.150 140 F CA -0.618 57.394 58.000 0.020 0.000 1.220 140 F CB 1.126 40.130 39.000 0.007 0.000 1.475 140 F HN -0.251 nan 8.300 nan 0.000 0.521 141 T N -0.608 114.031 114.554 0.142 0.000 2.874 141 T HA 0.026 4.376 4.350 0.000 0.000 0.281 141 T C 1.329 176.084 174.700 0.091 0.000 0.994 141 T CA -0.379 61.780 62.100 0.097 0.000 1.015 141 T CB 1.758 70.659 68.868 0.056 0.000 1.028 141 T HN 0.417 nan 8.240 nan 0.000 0.523 142 S N 0.217 115.958 115.700 0.068 0.000 2.493 142 S HA -0.128 4.342 4.470 0.000 0.000 0.243 142 S C 1.594 176.222 174.600 0.047 0.000 0.991 142 S CA 1.627 59.859 58.200 0.054 0.000 0.957 142 S CB -0.282 62.944 63.200 0.043 0.000 0.756 142 S HN 0.772 nan 8.310 nan 0.000 0.521 143 E N -0.848 119.380 120.200 0.046 0.000 2.434 143 E HA 0.299 4.649 4.350 0.000 0.000 0.207 143 E C 1.747 178.371 176.600 0.041 0.000 0.929 143 E CA 0.528 56.950 56.400 0.038 0.000 1.001 143 E CB -0.780 28.937 29.700 0.029 0.000 1.016 143 E HN 0.244 nan 8.360 nan 0.000 0.502 144 S N 0.588 116.319 115.700 0.051 0.000 2.507 144 S HA -0.076 4.394 4.470 0.000 0.000 0.235 144 S C 1.301 175.947 174.600 0.078 0.000 0.988 144 S CA 0.437 58.669 58.200 0.053 0.000 0.944 144 S CB -0.250 62.977 63.200 0.046 0.000 0.762 144 S HN 0.244 nan 8.310 nan 0.000 0.526 145 R N 1.405 121.954 120.500 0.082 0.000 4.518 145 R HA 0.289 4.629 4.340 0.000 0.000 0.243 145 R C 0.155 176.485 176.300 0.050 0.000 1.720 145 R CA -0.254 55.892 56.100 0.077 0.000 1.526 145 R CB -0.161 30.183 30.300 0.073 0.000 1.425 145 R HN 0.221 nan 8.270 nan 0.000 0.787 146 R N 0.000 120.526 120.500 0.043 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.119 56.100 0.031 0.000 0.921 146 R CB 0.000 30.316 30.300 0.026 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535