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 3p3i_1_C DATA FIRST_RESID 7 DATA SEQUENCE VGERFTHDFV VPPHKTVRHL YPESPEFAEA PEVFATGFMV GLMEWACVRA DATA SEQUENCE MAPYLEPGEG SLGTAICVTH TAATPPGLTV TVTAELRSVE GRRLSWRVSA DATA SEQUENCE HDGVDEIGSG THERAVIHLE KFNAKVRQKT P 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.048 176.094 -0.077 0.000 1.182 7 V CA 0.000 62.215 62.300 -0.141 0.000 1.235 7 V CB 0.000 31.739 31.823 -0.140 0.000 1.184 8 G N 3.757 112.518 108.800 -0.064 0.000 2.205 8 G HA2 -0.245 3.717 3.960 0.003 0.000 0.261 8 G HA3 -0.245 3.717 3.960 0.003 0.000 0.261 8 G C 0.128 175.037 174.900 0.015 0.000 0.980 8 G CA 0.619 45.708 45.100 -0.018 0.000 0.632 8 G HN 0.974 nan 8.290 nan 0.000 0.533 9 E N 1.523 121.734 120.200 0.018 0.000 2.220 9 E HA 0.440 4.792 4.350 0.003 0.000 0.272 9 E C 0.967 177.648 176.600 0.135 0.000 1.099 9 E CA -0.239 56.200 56.400 0.066 0.000 0.907 9 E CB 0.161 29.896 29.700 0.059 0.000 1.022 9 E HN 0.470 nan 8.360 nan 0.000 0.428 10 R N 3.554 124.131 120.500 0.129 0.000 2.390 10 R HA 0.311 4.653 4.340 0.003 0.000 0.291 10 R C -0.574 175.870 176.300 0.239 0.000 1.070 10 R CA -0.394 55.801 56.100 0.159 0.000 1.014 10 R CB 0.615 30.968 30.300 0.089 0.000 1.007 10 R HN 0.427 nan 8.270 nan 0.000 0.466 11 F N 1.447 121.449 119.950 0.088 0.000 2.551 11 F HA 0.370 4.899 4.527 0.003 0.000 0.316 11 F C -0.538 175.283 175.800 0.035 0.000 1.089 11 F CA -0.651 57.384 58.000 0.059 0.000 0.915 11 F CB 1.974 41.015 39.000 0.069 0.000 1.186 11 F HN 0.540 nan 8.300 nan 0.000 0.456 12 T N 1.599 115.546 114.554 -1.011 0.000 2.888 12 T HA 0.472 4.824 4.350 0.003 0.000 0.284 12 T C -1.494 172.469 174.700 -1.228 0.000 1.017 12 T CA -0.512 61.083 62.100 -0.841 0.000 1.022 12 T CB 1.360 69.986 68.868 -0.404 0.000 1.013 12 T HN 0.846 nan 8.240 nan 0.000 0.465 13 H N 1.017 119.639 119.070 -0.747 0.000 3.013 13 H HA 0.437 4.994 4.556 0.003 0.000 0.326 13 H C -1.368 173.768 175.328 -0.321 0.000 0.973 13 H CA -0.580 55.145 56.048 -0.539 0.000 1.369 13 H CB 0.799 30.303 29.762 -0.430 0.000 1.598 13 H HN 0.612 nan 8.280 nan 0.000 0.518 14 D N 4.529 124.592 120.400 -0.560 0.000 2.163 14 D HA 0.232 4.874 4.640 0.003 0.000 0.248 14 D C -0.940 175.150 176.300 -0.350 0.000 1.035 14 D CA -0.141 53.649 54.000 -0.350 0.000 0.872 14 D CB 1.835 42.484 40.800 -0.252 0.000 1.183 14 D HN 0.386 nan 8.370 nan 0.000 0.445 15 F N 1.746 121.482 119.950 -0.356 0.000 2.787 15 F HA 0.195 4.724 4.527 0.003 0.000 0.340 15 F C -1.278 174.373 175.800 -0.247 0.000 1.232 15 F CA -0.734 57.086 58.000 -0.300 0.000 1.051 15 F CB 0.988 39.846 39.000 -0.237 0.000 1.330 15 F HN 0.030 nan 8.300 nan 0.000 0.522 16 V N 6.325 125.824 119.914 -0.692 0.000 2.521 16 V HA 0.151 4.272 4.120 0.003 0.000 0.286 16 V C 0.108 175.647 176.094 -0.924 0.000 1.034 16 V CA -0.475 61.459 62.300 -0.611 0.000 1.045 16 V CB 0.936 32.504 31.823 -0.425 0.000 0.974 16 V HN 0.518 nan 8.190 nan 0.000 0.480 17 V N 9.172 128.721 119.914 -0.609 0.000 2.439 17 V HA 0.195 4.316 4.120 0.003 0.000 0.271 17 V C -1.747 174.099 176.094 -0.414 0.000 1.040 17 V CA -1.063 60.919 62.300 -0.530 0.000 1.002 17 V CB 0.864 32.408 31.823 -0.465 0.000 1.000 17 V HN 0.801 nan 8.190 nan 0.000 0.477 18 P HA 0.352 nan 4.420 nan 0.000 0.278 18 P C -2.298 174.785 177.300 -0.362 0.000 1.266 18 P CA -2.079 60.775 63.100 -0.409 0.000 0.807 18 P CB 0.325 31.642 31.700 -0.639 0.000 1.094 19 P HA -0.118 nan 4.420 nan 0.000 0.220 19 P C 0.621 177.771 177.300 -0.251 0.000 1.148 19 P CA 1.531 64.556 63.100 -0.124 0.000 0.803 19 P CB -0.638 31.053 31.700 -0.014 0.000 0.782 20 H N -2.705 116.119 119.070 -0.411 0.000 2.567 20 H HA 0.311 4.869 4.556 0.003 0.000 0.294 20 H C 0.696 175.694 175.328 -0.550 0.000 1.050 20 H CA -0.074 55.431 56.048 -0.905 0.000 1.168 20 H CB -0.262 29.121 29.762 -0.632 0.000 1.422 20 H HN -0.159 nan 8.280 nan 0.000 0.562 21 K N 1.300 121.425 120.400 -0.459 0.000 2.537 21 K HA 0.112 4.433 4.320 0.003 0.000 0.206 21 K C 0.168 176.826 176.600 0.096 0.000 1.041 21 K CA 0.161 56.127 56.287 -0.535 0.000 1.090 21 K CB 0.665 32.967 32.500 -0.332 0.000 0.833 21 K HN 0.570 nan 8.250 nan 0.000 0.493 22 T N -3.070 111.641 114.554 0.262 0.000 2.847 22 T HA 0.184 4.536 4.350 0.003 0.000 0.279 22 T C 1.776 176.704 174.700 0.381 0.000 0.984 22 T CA -0.686 61.615 62.100 0.335 0.000 0.988 22 T CB 1.242 70.286 68.868 0.293 0.000 1.040 22 T HN -0.183 nan 8.240 nan 0.000 0.528 23 V N 1.575 121.597 119.914 0.180 0.000 2.317 23 V HA -0.253 3.868 4.120 0.003 0.000 0.251 23 V C 2.915 179.034 176.094 0.042 0.000 1.065 23 V CA 2.177 64.470 62.300 -0.012 0.000 1.049 23 V CB -1.036 30.667 31.823 -0.200 0.000 0.651 23 V HN 0.822 nan 8.190 nan 0.000 0.450 24 R N -1.113 119.458 120.500 0.118 0.000 2.189 24 R HA -0.061 4.281 4.340 0.003 0.000 0.218 24 R C 2.077 178.419 176.300 0.070 0.000 1.074 24 R CA 1.126 57.287 56.100 0.101 0.000 0.991 24 R CB -0.300 30.008 30.300 0.015 0.000 0.883 24 R HN 0.638 nan 8.270 nan 0.000 0.457 25 H N -0.453 118.769 119.070 0.254 0.000 2.535 25 H HA 0.018 4.575 4.556 0.003 0.000 0.273 25 H C 1.567 177.098 175.328 0.338 0.000 0.983 25 H CA 0.336 56.557 56.048 0.289 0.000 1.238 25 H CB 0.286 30.223 29.762 0.293 0.000 1.412 25 H HN -0.004 nan 8.280 nan 0.000 0.562 26 L N -0.455 120.997 121.223 0.382 0.000 2.027 26 L HA -0.104 4.238 4.340 0.003 0.000 0.206 26 L C -0.213 176.575 176.870 -0.138 0.000 1.074 26 L CA 1.688 56.497 54.840 -0.052 0.000 0.745 26 L CB 0.055 41.950 42.059 -0.275 0.000 0.898 26 L HN 0.190 nan 8.230 nan 0.000 0.433 27 Y N -1.304 119.083 120.300 0.144 0.000 2.609 27 Y HA 0.311 4.863 4.550 0.003 0.000 0.350 27 Y C -1.816 174.176 175.900 0.152 0.000 1.050 27 Y CA -1.828 56.368 58.100 0.160 0.000 1.290 27 Y CB 0.746 39.343 38.460 0.229 0.000 1.094 27 Y HN 0.043 nan 8.280 nan 0.000 0.583 28 P HA -0.122 nan 4.420 nan 0.000 0.222 28 P C 0.733 178.101 177.300 0.114 0.000 1.147 28 P CA 1.254 64.419 63.100 0.108 0.000 0.790 28 P CB 0.445 32.181 31.700 0.061 0.000 0.780 29 E N -0.850 119.440 120.200 0.150 0.000 2.409 29 E HA -0.050 4.302 4.350 0.003 0.000 0.198 29 E C 0.746 177.383 176.600 0.062 0.000 1.024 29 E CA 0.550 57.016 56.400 0.111 0.000 0.861 29 E CB -0.526 29.263 29.700 0.148 0.000 0.788 29 E HN 0.057 nan 8.360 nan 0.000 0.521 30 S N 0.743 116.489 115.700 0.077 0.000 2.404 30 S HA 0.189 4.661 4.470 0.003 0.000 0.309 30 S C -1.924 172.638 174.600 -0.063 0.000 1.076 30 S CA -1.820 56.328 58.200 -0.088 0.000 1.095 30 S CB 0.669 63.700 63.200 -0.283 0.000 0.972 30 S HN -0.167 nan 8.310 nan 0.000 0.484 31 P HA -0.014 nan 4.420 nan 0.000 0.217 31 P C 0.681 177.945 177.300 -0.060 0.000 1.151 31 P CA 0.852 63.925 63.100 -0.046 0.000 0.828 31 P CB 0.155 31.825 31.700 -0.051 0.000 0.788 32 E N -1.745 118.353 120.200 -0.169 0.000 2.409 32 E HA -0.072 4.280 4.350 0.003 0.000 0.198 32 E C 0.981 177.562 176.600 -0.031 0.000 1.024 32 E CA 0.729 57.034 56.400 -0.158 0.000 0.861 32 E CB -0.700 28.846 29.700 -0.258 0.000 0.788 32 E HN 0.276 nan 8.360 nan 0.000 0.521 33 F N -0.356 119.595 119.950 0.001 0.000 2.749 33 F HA 0.354 4.882 4.527 0.002 0.000 0.300 33 F C 1.987 177.798 175.800 0.018 0.000 1.103 33 F CA -0.370 57.638 58.000 0.014 0.000 1.342 33 F CB -0.664 38.355 39.000 0.031 0.000 1.098 33 F HN -0.003 nan 8.300 nan 0.000 0.586 34 A N 0.680 123.603 122.820 0.172 0.000 2.084 34 A HA -0.222 4.100 4.320 0.003 0.000 0.221 34 A C 1.939 179.577 177.584 0.089 0.000 1.161 34 A CA 2.033 54.132 52.037 0.103 0.000 0.653 34 A CB -0.735 18.300 19.000 0.059 0.000 0.802 34 A HN 0.569 nan 8.150 nan 0.000 0.457 35 E N -0.423 119.837 120.200 0.100 0.000 2.476 35 E HA 0.470 4.822 4.350 0.003 0.000 0.199 35 E C 0.722 177.366 176.600 0.073 0.000 1.021 35 E CA 0.152 56.596 56.400 0.074 0.000 0.907 35 E CB -0.191 29.549 29.700 0.065 0.000 0.974 35 E HN 0.470 nan 8.360 nan 0.000 0.489 36 A N 3.093 125.968 122.820 0.091 0.000 2.462 36 A HA 0.262 4.583 4.320 0.003 0.000 0.243 36 A C -2.128 175.481 177.584 0.041 0.000 1.076 36 A CA -1.095 50.974 52.037 0.053 0.000 0.773 36 A CB -0.257 18.747 19.000 0.008 0.000 1.010 36 A HN -0.025 nan 8.150 nan 0.000 0.493 37 P HA 0.059 nan 4.420 nan 0.000 0.267 37 P C -0.313 177.016 177.300 0.048 0.000 1.201 37 P CA 0.058 63.176 63.100 0.030 0.000 0.775 37 P CB 0.397 32.106 31.700 0.015 0.000 0.854 38 E N 1.490 121.724 120.200 0.058 0.000 1.892 38 E HA 0.187 4.538 4.350 0.003 0.000 0.271 38 E C -0.119 176.532 176.600 0.084 0.000 1.146 38 E CA 0.013 56.462 56.400 0.082 0.000 1.096 38 E CB -0.319 29.427 29.700 0.077 0.000 1.155 38 E HN 0.223 nan 8.360 nan 0.000 0.458 39 V N -1.488 118.489 119.914 0.104 0.000 3.130 39 V HA 0.471 4.593 4.120 0.003 0.000 0.310 39 V C -0.098 176.138 176.094 0.237 0.000 1.158 39 V CA -1.377 61.003 62.300 0.134 0.000 1.029 39 V CB 1.629 33.501 31.823 0.082 0.000 1.057 39 V HN 0.149 nan 8.190 nan 0.000 0.436 40 F N 3.059 123.068 119.950 0.098 0.000 2.569 40 F HA 0.531 5.059 4.527 0.003 0.000 0.395 40 F C 0.932 176.881 175.800 0.249 0.000 1.028 40 F CA 0.205 58.304 58.000 0.166 0.000 1.158 40 F CB -0.160 38.941 39.000 0.168 0.000 1.023 40 F HN 1.008 nan 8.300 nan 0.000 0.547 41 A N 5.112 127.967 122.820 0.058 0.000 2.425 41 A HA 0.262 4.584 4.320 0.003 0.000 0.249 41 A C 1.347 178.814 177.584 -0.196 0.000 1.084 41 A CA 0.197 52.227 52.037 -0.012 0.000 0.781 41 A CB 0.122 19.150 19.000 0.046 0.000 1.019 41 A HN 0.895 nan 8.150 nan 0.000 0.490 42 T N 2.528 117.049 114.554 -0.056 0.000 2.720 42 T HA -0.144 4.207 4.350 0.003 0.000 0.268 42 T C 2.084 176.627 174.700 -0.261 0.000 1.037 42 T CA 2.190 64.214 62.100 -0.126 0.000 1.144 42 T CB -0.456 68.437 68.868 0.041 0.000 0.864 42 T HN 0.934 nan 8.240 nan 0.000 0.444 43 G N 0.464 109.107 108.800 -0.261 0.000 2.440 43 G HA2 -0.168 3.794 3.960 0.003 0.000 0.218 43 G HA3 -0.168 3.794 3.960 0.003 0.000 0.218 43 G C 1.217 175.891 174.900 -0.378 0.000 1.154 43 G CA 0.480 45.391 45.100 -0.316 0.000 0.767 43 G HN 0.438 nan 8.290 nan 0.000 0.552 44 F N -0.006 119.741 119.950 -0.338 0.000 2.206 44 F HA 0.193 4.722 4.527 0.003 0.000 0.298 44 F C 2.682 178.180 175.800 -0.503 0.000 1.090 44 F CA 1.027 58.789 58.000 -0.396 0.000 1.323 44 F CB -0.361 38.375 39.000 -0.439 0.000 1.028 44 F HN 0.089 nan 8.300 nan 0.000 0.492 45 M N -0.540 118.705 119.600 -0.593 0.000 2.117 45 M HA -0.175 4.307 4.480 0.003 0.000 0.262 45 M C 2.035 178.219 176.300 -0.194 0.000 1.065 45 M CA 1.453 56.541 55.300 -0.354 0.000 1.114 45 M CB -0.231 32.081 32.600 -0.479 0.000 1.361 45 M HN -0.005 nan 8.290 nan 0.000 0.408 46 V N 0.444 120.220 119.914 -0.230 0.000 2.295 46 V HA -0.223 3.899 4.120 0.003 0.000 0.246 46 V C 2.578 178.565 176.094 -0.179 0.000 1.049 46 V CA 2.214 64.394 62.300 -0.201 0.000 1.024 46 V CB -1.572 30.143 31.823 -0.180 0.000 0.648 46 V HN 0.736 nan 8.190 nan 0.000 0.447 47 G N -0.569 108.157 108.800 -0.124 0.000 2.450 47 G HA2 -0.261 3.700 3.960 0.003 0.000 0.220 47 G HA3 -0.261 3.700 3.960 0.003 0.000 0.220 47 G C 1.559 176.454 174.900 -0.009 0.000 1.130 47 G CA 1.133 46.192 45.100 -0.068 0.000 0.760 47 G HN 0.456 nan 8.290 nan 0.000 0.557 48 L N -0.027 121.208 121.223 0.020 0.000 2.156 48 L HA 0.260 4.602 4.340 0.003 0.000 0.208 48 L C 2.777 179.607 176.870 -0.066 0.000 1.095 48 L CA 1.286 56.162 54.840 0.060 0.000 0.770 48 L CB -0.241 41.886 42.059 0.113 0.000 0.914 48 L HN 0.215 nan 8.230 nan 0.000 0.439 49 M N -1.066 118.464 119.600 -0.117 0.000 2.132 49 M HA -0.171 4.311 4.480 0.003 0.000 0.263 49 M C 2.069 178.212 176.300 -0.263 0.000 1.065 49 M CA 1.632 56.818 55.300 -0.190 0.000 1.122 49 M CB -0.348 32.125 32.600 -0.211 0.000 1.365 49 M HN 0.233 nan 8.290 nan 0.000 0.411 50 E N -0.488 119.536 120.200 -0.293 0.000 2.085 50 E HA -0.254 4.098 4.350 0.003 0.000 0.194 50 E C 1.757 178.310 176.600 -0.078 0.000 0.994 50 E CA 1.319 57.586 56.400 -0.221 0.000 0.801 50 E CB -0.303 29.303 29.700 -0.157 0.000 0.743 50 E HN 0.582 nan 8.360 nan 0.000 0.453 51 W N 1.758 122.884 121.300 -0.291 0.000 2.335 51 W HA -0.172 4.490 4.660 0.002 0.000 0.311 51 W C 2.365 178.639 176.519 -0.408 0.000 1.213 51 W CA 1.755 58.909 57.345 -0.318 0.000 1.274 51 W CB -0.848 28.404 29.460 -0.347 0.000 1.148 51 W HN 0.029 nan 8.180 nan 0.000 0.498 52 A N -0.069 122.499 122.820 -0.419 0.000 1.865 52 A HA -0.278 4.044 4.320 0.003 0.000 0.217 52 A C 2.225 179.715 177.584 -0.157 0.000 1.191 52 A CA 2.438 54.279 52.037 -0.328 0.000 0.623 52 A CB -1.500 17.354 19.000 -0.244 0.000 0.826 52 A HN 0.355 nan 8.150 nan 0.000 0.444 53 C N -1.452 117.629 119.300 -0.365 0.000 2.429 53 C HA -0.055 4.407 4.460 0.003 0.000 0.277 53 C C 2.702 177.433 174.990 -0.431 0.000 1.262 53 C CA 0.868 59.425 59.018 -0.769 0.000 1.733 53 C CB -1.402 25.683 27.740 -1.091 0.000 2.010 53 C HN 0.456 nan 8.230 nan 0.000 0.483 54 V N 0.995 120.801 119.914 -0.180 0.000 2.282 54 V HA -0.280 3.841 4.120 0.003 0.000 0.249 54 V C 2.657 178.737 176.094 -0.024 0.000 1.057 54 V CA 2.058 64.334 62.300 -0.040 0.000 1.032 54 V CB -0.609 31.238 31.823 0.039 0.000 0.645 54 V HN 0.527 nan 8.190 nan 0.000 0.447 55 R N -0.219 120.267 120.500 -0.023 0.000 2.081 55 R HA -0.119 4.223 4.340 0.003 0.000 0.235 55 R C 2.383 178.512 176.300 -0.286 0.000 1.131 55 R CA 1.452 57.497 56.100 -0.092 0.000 0.960 55 R CB -0.582 29.693 30.300 -0.041 0.000 0.856 55 R HN 0.549 nan 8.270 nan 0.000 0.436 56 A N 1.639 124.236 122.820 -0.372 0.000 1.969 56 A HA -0.140 4.182 4.320 0.003 0.000 0.218 56 A C 2.114 179.702 177.584 0.008 0.000 1.169 56 A CA 1.474 53.318 52.037 -0.321 0.000 0.635 56 A CB -0.392 18.520 19.000 -0.148 0.000 0.810 56 A HN 0.375 nan 8.150 nan 0.000 0.445 57 M N -2.270 117.386 119.600 0.093 0.000 2.502 57 M HA 0.429 4.911 4.480 0.003 0.000 0.243 57 M C 1.886 178.285 176.300 0.166 0.000 1.130 57 M CA 0.780 56.219 55.300 0.232 0.000 1.055 57 M CB -0.260 32.555 32.600 0.358 0.000 1.457 57 M HN 0.167 nan 8.290 nan 0.000 0.488 58 A N 2.245 125.103 122.820 0.064 0.000 1.958 58 A HA -0.095 4.227 4.320 0.003 0.000 0.221 58 A C -0.299 177.313 177.584 0.047 0.000 1.178 58 A CA 1.678 53.740 52.037 0.041 0.000 0.642 58 A CB -1.947 17.057 19.000 0.007 0.000 0.816 58 A HN 0.435 nan 8.150 nan 0.000 0.453 59 P HA -0.055 nan 4.420 nan 0.000 0.233 59 P C 0.408 177.772 177.300 0.107 0.000 1.167 59 P CA 0.683 63.817 63.100 0.058 0.000 0.770 59 P CB -0.065 31.664 31.700 0.047 0.000 0.837 60 Y N 0.350 120.657 120.300 0.012 0.000 2.811 60 Y HA 0.411 4.963 4.550 0.003 0.000 0.330 60 Y C -0.715 175.193 175.900 0.013 0.000 1.081 60 Y CA -0.598 57.512 58.100 0.016 0.000 1.408 60 Y CB -0.306 38.172 38.460 0.031 0.000 1.235 60 Y HN -0.271 nan 8.280 nan 0.000 0.529 61 L N 0.717 121.881 121.223 -0.098 0.000 2.466 61 L HA 0.381 4.722 4.340 0.003 0.000 0.258 61 L C -1.030 175.776 176.870 -0.107 0.000 0.973 61 L CA -1.363 53.402 54.840 -0.125 0.000 0.826 61 L CB 2.205 44.243 42.059 -0.034 0.000 1.372 61 L HN 0.071 nan 8.230 nan 0.000 0.409 62 E N 1.873 122.002 120.200 -0.118 0.000 2.166 62 E HA 0.472 4.824 4.350 0.003 0.000 0.275 62 E C -2.489 174.059 176.600 -0.087 0.000 0.941 62 E CA -1.981 54.364 56.400 -0.091 0.000 0.784 62 E CB 0.919 30.566 29.700 -0.089 0.000 1.115 62 E HN 0.255 nan 8.360 nan 0.000 0.399 63 P HA -0.201 nan 4.420 nan 0.000 0.264 63 P C 0.851 178.083 177.300 -0.114 0.000 1.139 63 P CA 1.794 64.852 63.100 -0.069 0.000 0.754 63 P CB 0.144 31.816 31.700 -0.046 0.000 0.737 64 G N 1.342 110.063 108.800 -0.131 0.000 2.199 64 G HA2 -0.245 3.717 3.960 0.003 0.000 0.254 64 G HA3 -0.245 3.717 3.960 0.003 0.000 0.254 64 G C 0.048 174.764 174.900 -0.306 0.000 0.982 64 G CA -0.133 44.828 45.100 -0.232 0.000 0.632 64 G HN 0.583 nan 8.290 nan 0.000 0.529 65 E N 0.207 120.289 120.200 -0.198 0.000 2.277 65 E HA 0.580 4.931 4.350 0.003 0.000 0.274 65 E C 0.693 177.241 176.600 -0.086 0.000 1.022 65 E CA 0.117 56.430 56.400 -0.145 0.000 0.853 65 E CB 1.515 31.151 29.700 -0.106 0.000 1.086 65 E HN 0.465 nan 8.360 nan 0.000 0.397 66 G N 0.406 109.167 108.800 -0.066 0.000 2.947 66 G HA2 0.583 4.545 3.960 0.003 0.000 0.293 66 G HA3 0.583 4.545 3.960 0.003 0.000 0.293 66 G C -1.148 173.726 174.900 -0.043 0.000 1.243 66 G CA -0.341 44.730 45.100 -0.049 0.000 0.802 66 G HN 0.535 nan 8.290 nan 0.000 0.560 67 S N -1.291 114.375 115.700 -0.057 0.000 2.565 67 S HA 0.760 5.232 4.470 0.003 0.000 0.269 67 S C -1.782 172.758 174.600 -0.100 0.000 1.153 67 S CA -0.770 57.395 58.200 -0.058 0.000 0.835 67 S CB 1.930 65.141 63.200 0.018 0.000 1.122 67 S HN 0.692 nan 8.310 nan 0.000 0.462 68 L N 1.524 122.678 121.223 -0.114 0.000 2.408 68 L HA 0.631 4.973 4.340 0.003 0.000 0.268 68 L C 0.787 177.635 176.870 -0.036 0.000 0.986 68 L CA -0.301 54.472 54.840 -0.112 0.000 0.820 68 L CB 1.467 43.383 42.059 -0.237 0.000 1.303 68 L HN 1.177 nan 8.230 nan 0.000 0.411 69 G N 0.484 109.306 108.800 0.036 0.000 2.343 69 G HA2 0.330 4.292 3.960 0.003 0.000 0.254 69 G HA3 0.330 4.292 3.960 0.003 0.000 0.254 69 G C 0.793 175.729 174.900 0.060 0.000 1.277 69 G CA 0.364 45.536 45.100 0.121 0.000 0.909 69 G HN 0.796 nan 8.290 nan 0.000 0.502 70 T N -1.302 113.249 114.554 -0.006 0.000 3.001 70 T HA 0.607 4.959 4.350 0.003 0.000 0.251 70 T C 0.667 175.387 174.700 0.034 0.000 1.040 70 T CA 0.654 62.761 62.100 0.011 0.000 0.985 70 T CB 0.438 69.300 68.868 -0.009 0.000 1.011 70 T HN 1.465 nan 8.240 nan 0.000 0.509 71 A N 0.271 123.124 122.820 0.054 0.000 2.599 71 A HA 0.759 5.081 4.320 0.003 0.000 0.294 71 A C -2.141 175.577 177.584 0.223 0.000 1.055 71 A CA -0.874 51.220 52.037 0.095 0.000 0.683 71 A CB 1.091 20.123 19.000 0.053 0.000 1.278 71 A HN 0.473 nan 8.150 nan 0.000 0.412 72 I N 0.149 120.824 120.570 0.175 0.000 2.680 72 I HA 0.632 4.803 4.170 0.003 0.000 0.291 72 I C -1.421 174.748 176.117 0.086 0.000 1.244 72 I CA -0.065 61.341 61.300 0.176 0.000 1.042 72 I CB 1.969 40.024 38.000 0.092 0.000 1.277 72 I HN 0.969 nan 8.210 nan 0.000 0.423 73 C N 8.665 128.012 119.300 0.079 0.000 2.801 73 C HA 0.804 5.266 4.460 0.003 0.000 0.296 73 C C -0.985 174.031 174.990 0.044 0.000 1.054 73 C CA -0.247 58.802 59.018 0.053 0.000 1.442 73 C CB -0.410 27.363 27.740 0.054 0.000 1.860 73 C HN 0.647 nan 8.230 nan 0.000 0.459 74 V N 3.237 123.167 119.914 0.027 0.000 3.078 74 V HA 0.899 5.020 4.120 0.003 0.000 0.311 74 V C 0.085 176.196 176.094 0.028 0.000 1.138 74 V CA -0.276 62.037 62.300 0.022 0.000 1.007 74 V CB 1.606 33.424 31.823 -0.008 0.000 1.045 74 V HN 0.725 nan 8.190 nan 0.000 0.432 75 T N -0.553 114.026 114.554 0.042 0.000 2.874 75 T HA 0.521 4.873 4.350 0.003 0.000 0.281 75 T C -0.297 174.473 174.700 0.116 0.000 0.994 75 T CA -0.184 61.957 62.100 0.068 0.000 1.015 75 T CB 0.861 69.767 68.868 0.063 0.000 1.028 75 T HN 1.132 nan 8.240 nan 0.000 0.523 76 H N 0.463 119.536 119.070 0.005 0.000 2.974 76 H HA 0.331 4.888 4.556 0.002 0.000 0.285 76 H C 0.380 175.712 175.328 0.006 0.000 1.227 76 H CA -0.609 55.443 56.048 0.006 0.000 1.569 76 H CB 0.683 30.440 29.762 -0.008 0.000 1.648 76 H HN 0.908 nan 8.280 nan 0.000 0.521 77 T N 0.764 115.388 114.554 0.118 0.000 3.054 77 T HA 0.546 4.898 4.350 0.003 0.000 0.255 77 T C 0.436 175.126 174.700 -0.017 0.000 1.035 77 T CA 0.103 62.218 62.100 0.026 0.000 0.941 77 T CB 0.641 69.532 68.868 0.039 0.000 1.026 77 T HN 0.424 nan 8.240 nan 0.000 0.533 78 A N 0.429 123.228 122.820 -0.035 0.000 2.589 78 A HA 0.852 5.173 4.320 0.003 0.000 0.296 78 A C -0.735 176.800 177.584 -0.081 0.000 1.062 78 A CA -0.697 51.308 52.037 -0.053 0.000 0.686 78 A CB 0.949 19.932 19.000 -0.029 0.000 1.282 78 A HN 0.655 nan 8.150 nan 0.000 0.404 79 A N 0.549 123.323 122.820 -0.076 0.000 2.295 79 A HA 0.848 5.170 4.320 0.003 0.000 0.318 79 A C -0.003 177.598 177.584 0.028 0.000 1.134 79 A CA -0.331 51.675 52.037 -0.051 0.000 0.827 79 A CB 0.648 19.612 19.000 -0.060 0.000 1.136 79 A HN 1.006 nan 8.150 nan 0.000 0.493 80 T N 4.032 118.647 114.554 0.100 0.000 2.847 80 T HA 0.563 4.915 4.350 0.003 0.000 0.291 80 T C -2.782 171.960 174.700 0.069 0.000 0.998 80 T CA -0.834 61.315 62.100 0.082 0.000 0.967 80 T CB 1.488 70.422 68.868 0.110 0.000 0.954 80 T HN 0.562 nan 8.240 nan 0.000 0.441 81 P HA 0.384 nan 4.420 nan 0.000 0.276 81 P C -2.809 174.472 177.300 -0.032 0.000 1.252 81 P CA -1.962 61.143 63.100 0.009 0.000 0.802 81 P CB -0.332 31.365 31.700 -0.004 0.000 1.035 82 P HA 0.098 nan 4.420 nan 0.000 0.268 82 P C 1.066 178.304 177.300 -0.103 0.000 1.208 82 P CA 1.184 64.228 63.100 -0.095 0.000 0.777 82 P CB -0.117 31.538 31.700 -0.075 0.000 0.875 83 G N -0.227 108.485 108.800 -0.146 0.000 2.279 83 G HA2 -0.212 3.750 3.960 0.003 0.000 0.223 83 G HA3 -0.212 3.750 3.960 0.003 0.000 0.223 83 G C -0.213 174.604 174.900 -0.137 0.000 1.015 83 G CA -0.358 44.664 45.100 -0.129 0.000 0.621 83 G HN 0.456 nan 8.290 nan 0.000 0.506 84 L N 1.971 123.112 121.223 -0.138 0.000 2.436 84 L HA 0.583 4.924 4.340 0.003 0.000 0.265 84 L C 0.861 177.627 176.870 -0.173 0.000 1.168 84 L CA 0.445 55.209 54.840 -0.127 0.000 0.815 84 L CB 1.205 43.206 42.059 -0.096 0.000 1.109 84 L HN 0.124 nan 8.230 nan 0.000 0.462 85 T N 1.926 116.398 114.554 -0.136 0.000 2.733 85 T HA 0.393 4.744 4.350 0.003 0.000 0.294 85 T C -0.268 174.374 174.700 -0.097 0.000 0.956 85 T CA -0.404 61.608 62.100 -0.147 0.000 0.987 85 T CB 0.669 69.463 68.868 -0.123 0.000 0.920 85 T HN 0.212 nan 8.240 nan 0.000 0.470 86 V N 4.831 124.683 119.914 -0.103 0.000 2.385 86 V HA 0.266 4.387 4.120 0.003 0.000 0.269 86 V C 0.661 176.756 176.094 0.001 0.000 1.043 86 V CA -0.424 61.857 62.300 -0.032 0.000 0.906 86 V CB 1.145 32.935 31.823 -0.055 0.000 0.995 86 V HN 0.891 nan 8.190 nan 0.000 0.467 87 T N 5.358 119.920 114.554 0.014 0.000 2.743 87 T HA 0.415 4.766 4.350 0.003 0.000 0.292 87 T C -0.106 174.595 174.700 0.001 0.000 0.972 87 T CA -0.217 61.867 62.100 -0.027 0.000 0.967 87 T CB 1.161 69.999 68.868 -0.051 0.000 0.926 87 T HN 0.343 nan 8.240 nan 0.000 0.459 88 V N 4.521 124.426 119.914 -0.015 0.000 2.465 88 V HA 0.357 4.479 4.120 0.003 0.000 0.279 88 V C 0.597 176.644 176.094 -0.079 0.000 1.045 88 V CA -0.510 61.780 62.300 -0.017 0.000 0.938 88 V CB 1.494 33.309 31.823 -0.013 0.000 0.986 88 V HN 0.885 nan 8.190 nan 0.000 0.467 89 T N 4.733 119.264 114.554 -0.038 0.000 2.758 89 T HA 0.667 5.019 4.350 0.003 0.000 0.285 89 T C -0.002 174.720 174.700 0.038 0.000 0.981 89 T CA -0.240 61.840 62.100 -0.034 0.000 0.965 89 T CB 1.347 70.209 68.868 -0.009 0.000 0.927 89 T HN 0.888 nan 8.240 nan 0.000 0.448 90 A N 3.206 126.081 122.820 0.091 0.000 2.318 90 A HA 0.702 5.023 4.320 0.003 0.000 0.324 90 A C -0.250 177.547 177.584 0.354 0.000 1.170 90 A CA -0.717 51.442 52.037 0.202 0.000 0.810 90 A CB 0.902 19.953 19.000 0.084 0.000 1.198 90 A HN 0.784 nan 8.150 nan 0.000 0.484 91 E N 2.538 122.975 120.200 0.395 0.000 2.224 91 E HA 0.414 4.766 4.350 0.003 0.000 0.265 91 E C -1.583 175.167 176.600 0.250 0.000 0.878 91 E CA -0.775 55.805 56.400 0.300 0.000 0.759 91 E CB 1.391 31.182 29.700 0.152 0.000 1.164 91 E HN 0.616 nan 8.360 nan 0.000 0.414 92 L N 5.082 126.303 121.223 -0.004 0.000 2.410 92 L HA 0.193 4.535 4.340 0.003 0.000 0.273 92 L C 0.967 177.651 176.870 -0.310 0.000 1.144 92 L CA 0.680 55.199 54.840 -0.534 0.000 0.863 92 L CB 0.438 42.071 42.059 -0.710 0.000 1.140 92 L HN 0.645 nan 8.230 nan 0.000 0.463 93 R N 1.978 122.282 120.500 -0.326 0.000 2.128 93 R HA 0.244 4.586 4.340 0.003 0.000 0.211 93 R C -0.108 176.066 176.300 -0.210 0.000 1.067 93 R CA 0.802 56.789 56.100 -0.188 0.000 1.010 93 R CB 0.156 30.386 30.300 -0.116 0.000 0.922 93 R HN 0.814 nan 8.270 nan 0.000 0.457 94 S N -1.335 114.187 115.700 -0.297 0.000 2.595 94 S HA 0.422 4.893 4.470 0.003 0.000 0.270 94 S C -1.170 173.245 174.600 -0.309 0.000 1.145 94 S CA -1.039 57.013 58.200 -0.247 0.000 0.825 94 S CB 2.184 65.288 63.200 -0.159 0.000 1.107 94 S HN -0.150 nan 8.310 nan 0.000 0.461 95 V N 1.522 121.290 119.914 -0.244 0.000 2.488 95 V HA 0.618 4.740 4.120 0.003 0.000 0.293 95 V C -0.837 175.189 176.094 -0.113 0.000 1.027 95 V CA -0.237 61.929 62.300 -0.223 0.000 0.862 95 V CB 1.276 32.902 31.823 -0.328 0.000 1.008 95 V HN 0.990 nan 8.190 nan 0.000 0.428 96 E N 4.882 125.038 120.200 -0.074 0.000 2.235 96 E HA 0.617 4.968 4.350 0.003 0.000 0.252 96 E C 0.575 177.173 176.600 -0.004 0.000 0.886 96 E CA 0.415 56.795 56.400 -0.033 0.000 0.767 96 E CB 1.512 31.190 29.700 -0.036 0.000 1.205 96 E HN 0.971 nan 8.360 nan 0.000 0.421 97 G N 5.080 113.892 108.800 0.021 0.000 2.536 97 G HA2 -0.364 3.598 3.960 0.003 0.000 0.277 97 G HA3 -0.364 3.598 3.960 0.003 0.000 0.277 97 G C 0.603 175.540 174.900 0.062 0.000 1.155 97 G CA 0.188 45.310 45.100 0.037 0.000 0.960 97 G HN 0.606 nan 8.290 nan 0.000 0.544 98 R N 1.284 121.816 120.500 0.053 0.000 2.334 98 R HA 0.146 4.488 4.340 0.003 0.000 0.216 98 R C 1.137 177.471 176.300 0.057 0.000 0.905 98 R CA 0.561 56.703 56.100 0.070 0.000 1.064 98 R CB 0.185 30.518 30.300 0.055 0.000 1.046 98 R HN 0.631 nan 8.270 nan 0.000 0.508 99 R N 0.642 121.157 120.500 0.025 0.000 2.265 99 R HA 0.343 4.685 4.340 0.003 0.000 0.328 99 R C -1.199 175.069 176.300 -0.053 0.000 0.969 99 R CA -0.646 55.452 56.100 -0.004 0.000 0.832 99 R CB 0.786 31.077 30.300 -0.015 0.000 1.139 99 R HN -0.184 nan 8.270 nan 0.000 0.457 100 L N 2.476 123.666 121.223 -0.055 0.000 2.307 100 L HA 0.411 4.753 4.340 0.003 0.000 0.284 100 L C -0.316 176.415 176.870 -0.233 0.000 1.023 100 L CA -0.169 54.545 54.840 -0.209 0.000 0.810 100 L CB 2.174 44.115 42.059 -0.195 0.000 1.231 100 L HN 0.710 nan 8.230 nan 0.000 0.423 101 S N 1.555 117.025 115.700 -0.385 0.000 2.472 101 S HA 0.710 5.182 4.470 0.003 0.000 0.303 101 S C -1.403 172.975 174.600 -0.370 0.000 1.099 101 S CA -0.534 57.533 58.200 -0.221 0.000 1.077 101 S CB 0.826 63.949 63.200 -0.128 0.000 1.031 101 S HN 0.396 nan 8.310 nan 0.000 0.487 102 W N 1.407 122.696 121.300 -0.019 0.000 2.844 102 W HA 0.596 5.257 4.660 0.002 0.000 0.340 102 W C 0.016 176.559 176.519 0.039 0.000 1.093 102 W CA -0.961 56.396 57.345 0.020 0.000 1.212 102 W CB 1.039 30.536 29.460 0.062 0.000 1.422 102 W HN 0.468 nan 8.180 nan 0.000 0.515 103 R N 2.069 122.732 120.500 0.272 0.000 2.346 103 R HA 0.700 5.042 4.340 0.003 0.000 0.311 103 R C -1.050 175.373 176.300 0.205 0.000 0.983 103 R CA -0.498 55.715 56.100 0.189 0.000 0.880 103 R CB 0.973 31.343 30.300 0.116 0.000 1.100 103 R HN 0.469 nan 8.270 nan 0.000 0.453 104 V N 0.989 120.994 119.914 0.152 0.000 2.823 104 V HA 0.825 4.947 4.120 0.003 0.000 0.312 104 V C -0.744 175.392 176.094 0.069 0.000 1.072 104 V CA -0.706 61.656 62.300 0.104 0.000 0.937 104 V CB 1.795 33.658 31.823 0.067 0.000 1.013 104 V HN 0.933 nan 8.190 nan 0.000 0.430 105 S N 1.648 117.380 115.700 0.054 0.000 2.556 105 S HA 0.987 5.459 4.470 0.003 0.000 0.271 105 S C -0.550 174.081 174.600 0.053 0.000 1.135 105 S CA -0.260 57.973 58.200 0.055 0.000 0.858 105 S CB 1.735 64.974 63.200 0.065 0.000 1.114 105 S HN 2.273 nan 8.310 nan 0.000 0.468 106 A N 1.338 124.201 122.820 0.071 0.000 2.454 106 A HA 0.859 5.181 4.320 0.003 0.000 0.302 106 A C -1.277 176.390 177.584 0.138 0.000 1.079 106 A CA -0.538 51.553 52.037 0.091 0.000 0.731 106 A CB 1.493 20.542 19.000 0.082 0.000 1.299 106 A HN 0.985 nan 8.150 nan 0.000 0.413 107 H N 1.258 120.343 119.070 0.025 0.000 2.947 107 H HA 0.285 4.843 4.556 0.003 0.000 0.354 107 H C -1.203 174.129 175.328 0.005 0.000 1.085 107 H CA -0.180 55.879 56.048 0.018 0.000 1.253 107 H CB 2.180 31.941 29.762 -0.001 0.000 1.757 107 H HN 0.795 nan 8.280 nan 0.000 0.523 108 D N 2.242 122.589 120.400 -0.088 0.000 2.358 108 D HA 0.159 4.801 4.640 0.003 0.000 0.224 108 D C 1.443 177.766 176.300 0.040 0.000 1.123 108 D CA 0.449 54.438 54.000 -0.018 0.000 0.833 108 D CB 0.177 40.947 40.800 -0.050 0.000 0.946 108 D HN 0.910 nan 8.370 nan 0.000 0.505 109 G N -0.907 108.056 108.800 0.272 0.000 2.225 109 G HA2 -0.336 3.626 3.960 0.003 0.000 0.254 109 G HA3 -0.336 3.626 3.960 0.003 0.000 0.254 109 G C 0.847 175.856 174.900 0.182 0.000 0.988 109 G CA 0.449 45.694 45.100 0.242 0.000 0.625 109 G HN 0.372 nan 8.290 nan 0.000 0.527 110 V N -0.204 119.718 119.914 0.014 0.000 2.950 110 V HA 0.307 4.429 4.120 0.003 0.000 0.231 110 V C 0.598 176.614 176.094 -0.129 0.000 1.205 110 V CA 1.384 63.672 62.300 -0.019 0.000 1.239 110 V CB 0.343 32.142 31.823 -0.041 0.000 1.050 110 V HN 0.322 nan 8.190 nan 0.000 0.498 111 D N 0.558 120.759 120.400 -0.332 0.000 2.457 111 D HA 0.307 4.949 4.640 0.003 0.000 0.240 111 D C -0.557 175.310 176.300 -0.722 0.000 1.041 111 D CA -0.363 53.417 54.000 -0.366 0.000 0.861 111 D CB 2.322 43.026 40.800 -0.159 0.000 1.394 111 D HN 0.331 nan 8.370 nan 0.000 0.473 112 E N 1.346 121.293 120.200 -0.422 0.000 2.366 112 E HA 0.054 4.406 4.350 0.003 0.000 0.266 112 E C 0.942 177.500 176.600 -0.069 0.000 1.015 112 E CA -0.128 56.188 56.400 -0.140 0.000 0.906 112 E CB 0.437 30.198 29.700 0.103 0.000 0.979 112 E HN 0.520 nan 8.360 nan 0.000 0.443 113 I N 1.494 122.061 120.570 -0.005 0.000 3.783 113 I HA 0.461 4.633 4.170 0.003 0.000 0.310 113 I C 0.666 176.885 176.117 0.170 0.000 1.274 113 I CA -0.013 61.345 61.300 0.098 0.000 1.294 113 I CB 0.542 38.646 38.000 0.174 0.000 1.051 113 I HN 0.463 nan 8.210 nan 0.000 0.435 114 G N 0.643 109.504 108.800 0.102 0.000 2.377 114 G HA2 0.482 4.444 3.960 0.003 0.000 0.297 114 G HA3 0.482 4.444 3.960 0.003 0.000 0.297 114 G C -1.264 173.669 174.900 0.055 0.000 1.547 114 G CA 0.048 45.197 45.100 0.082 0.000 0.833 114 G HN 0.464 nan 8.290 nan 0.000 0.583 115 S N -1.099 114.630 115.700 0.048 0.000 2.611 115 S HA 1.021 5.493 4.470 0.003 0.000 0.268 115 S C 0.118 174.746 174.600 0.046 0.000 1.156 115 S CA 0.364 58.593 58.200 0.048 0.000 0.817 115 S CB 1.610 64.844 63.200 0.056 0.000 1.122 115 S HN 2.777 nan 8.310 nan 0.000 0.466 116 G N 0.409 109.242 108.800 0.056 0.000 2.491 116 G HA2 0.503 4.465 3.960 0.003 0.000 0.183 116 G HA3 0.503 4.465 3.960 0.003 0.000 0.183 116 G C -0.749 174.202 174.900 0.086 0.000 1.221 116 G CA 0.284 45.420 45.100 0.061 0.000 0.996 116 G HN 1.938 nan 8.290 nan 0.000 0.474 117 T N -2.642 111.972 114.554 0.100 0.000 2.906 117 T HA 0.727 5.079 4.350 0.003 0.000 0.295 117 T C -1.119 173.706 174.700 0.209 0.000 1.075 117 T CA -0.464 61.722 62.100 0.143 0.000 1.005 117 T CB 2.435 71.367 68.868 0.105 0.000 1.136 117 T HN 1.377 nan 8.240 nan 0.000 0.498 118 H N -0.134 119.015 119.070 0.132 0.000 2.894 118 H HA 0.669 5.227 4.556 0.002 0.000 0.367 118 H C -1.548 173.906 175.328 0.211 0.000 1.144 118 H CA -0.535 55.586 56.048 0.122 0.000 1.180 118 H CB 1.947 31.746 29.762 0.062 0.000 1.758 118 H HN 0.702 nan 8.280 nan 0.000 0.541 119 E N 2.795 122.820 120.200 -0.293 0.000 2.199 119 E HA 0.539 4.890 4.350 0.003 0.000 0.269 119 E C -0.580 175.779 176.600 -0.402 0.000 0.899 119 E CA -0.764 55.510 56.400 -0.209 0.000 0.772 119 E CB 1.749 31.408 29.700 -0.069 0.000 1.155 119 E HN 0.474 nan 8.360 nan 0.000 0.408 120 R N 1.068 121.482 120.500 -0.144 0.000 2.807 120 R HA 0.878 5.220 4.340 0.003 0.000 0.276 120 R C -1.184 175.120 176.300 0.006 0.000 0.979 120 R CA -1.321 54.735 56.100 -0.074 0.000 0.928 120 R CB 2.192 32.513 30.300 0.036 0.000 1.191 120 R HN 0.486 nan 8.270 nan 0.000 0.471 121 A N 1.927 124.743 122.820 -0.006 0.000 2.319 121 A HA 0.465 4.786 4.320 0.003 0.000 0.310 121 A C -0.338 177.246 177.584 0.001 0.000 1.152 121 A CA -0.686 51.352 52.037 0.003 0.000 0.783 121 A CB 1.264 20.257 19.000 -0.013 0.000 1.184 121 A HN 0.410 nan 8.150 nan 0.000 0.474 122 V N 3.954 123.894 119.914 0.042 0.000 2.572 122 V HA 0.291 4.413 4.120 0.003 0.000 0.291 122 V C 0.368 176.467 176.094 0.008 0.000 1.039 122 V CA 0.527 62.851 62.300 0.040 0.000 1.055 122 V CB 0.122 31.998 31.823 0.087 0.000 0.969 122 V HN 0.749 nan 8.190 nan 0.000 0.482 123 I N 1.044 121.600 120.570 -0.024 0.000 2.892 123 I HA 0.556 4.728 4.170 0.003 0.000 0.306 123 I C -0.248 175.902 176.117 0.054 0.000 1.078 123 I CA -0.950 60.349 61.300 -0.002 0.000 1.032 123 I CB 2.080 39.992 38.000 -0.147 0.000 1.229 123 I HN 0.516 nan 8.210 nan 0.000 0.435 124 H N 4.510 123.604 119.070 0.040 0.000 2.846 124 H HA 0.355 4.912 4.556 0.003 0.000 0.278 124 H C 0.427 175.805 175.328 0.082 0.000 1.117 124 H CA 0.024 56.101 56.048 0.048 0.000 1.406 124 H CB 1.434 31.227 29.762 0.052 0.000 1.445 124 H HN 0.776 nan 8.280 nan 0.000 0.469 125 L N 3.479 124.714 121.223 0.021 0.000 1.971 125 L HA -0.232 4.110 4.340 0.003 0.000 0.215 125 L C 2.424 179.422 176.870 0.214 0.000 1.072 125 L CA 1.609 56.506 54.840 0.096 0.000 0.758 125 L CB -0.195 41.863 42.059 -0.002 0.000 0.889 125 L HN 0.649 nan 8.230 nan 0.000 0.433 126 E N -0.112 120.228 120.200 0.233 0.000 2.085 126 E HA -0.253 4.098 4.350 0.003 0.000 0.194 126 E C 2.233 178.965 176.600 0.221 0.000 0.994 126 E CA 1.358 57.892 56.400 0.223 0.000 0.801 126 E CB 0.026 29.866 29.700 0.233 0.000 0.743 126 E HN 0.425 nan 8.360 nan 0.000 0.453 127 K N 0.062 120.636 120.400 0.291 0.000 2.026 127 K HA -0.165 4.156 4.320 0.003 0.000 0.208 127 K C 2.036 178.716 176.600 0.134 0.000 1.048 127 K CA 1.306 57.657 56.287 0.107 0.000 0.929 127 K CB -0.320 32.169 32.500 -0.017 0.000 0.713 127 K HN 0.074 nan 8.250 nan 0.000 0.439 128 F N 2.602 122.602 119.950 0.083 0.000 2.102 128 F HA -0.210 4.319 4.527 0.003 0.000 0.298 128 F C 1.599 177.421 175.800 0.038 0.000 1.105 128 F CA 1.678 59.710 58.000 0.053 0.000 1.239 128 F CB -0.334 38.701 39.000 0.057 0.000 0.991 128 F HN 0.084 nan 8.300 nan 0.000 0.474 129 N N 0.101 118.909 118.700 0.180 0.000 2.137 129 N HA -0.232 4.510 4.740 0.003 0.000 0.190 129 N C 2.004 177.487 175.510 -0.044 0.000 1.017 129 N CA 1.013 54.103 53.050 0.066 0.000 0.859 129 N CB -0.391 38.160 38.487 0.107 0.000 1.002 129 N HN 0.402 nan 8.380 nan 0.000 0.428 130 A N 1.600 124.404 122.820 -0.028 0.000 1.908 130 A HA -0.189 4.133 4.320 0.003 0.000 0.218 130 A C 2.035 179.554 177.584 -0.108 0.000 1.181 130 A CA 1.412 53.419 52.037 -0.050 0.000 0.627 130 A CB -0.318 18.666 19.000 -0.028 0.000 0.818 130 A HN 0.206 nan 8.150 nan 0.000 0.445 131 K N -0.528 119.761 120.400 -0.185 0.000 2.057 131 K HA -0.045 4.276 4.320 0.003 0.000 0.206 131 K C 1.848 178.284 176.600 -0.273 0.000 1.050 131 K CA 1.308 57.451 56.287 -0.240 0.000 0.935 131 K CB -0.337 31.970 32.500 -0.320 0.000 0.715 131 K HN 0.313 nan 8.250 nan 0.000 0.439 132 V N 1.404 121.097 119.914 -0.367 0.000 2.407 132 V HA -0.248 3.874 4.120 0.003 0.000 0.248 132 V C 2.168 178.187 176.094 -0.125 0.000 1.055 132 V CA 1.646 63.791 62.300 -0.258 0.000 1.049 132 V CB -0.504 31.190 31.823 -0.214 0.000 0.662 132 V HN 0.272 nan 8.190 nan 0.000 0.455 133 R N -0.351 120.090 120.500 -0.098 0.000 2.120 133 R HA -0.177 4.165 4.340 0.003 0.000 0.234 133 R C 2.357 178.624 176.300 -0.054 0.000 1.123 133 R CA 1.342 57.408 56.100 -0.056 0.000 0.975 133 R CB -0.266 30.010 30.300 -0.040 0.000 0.866 133 R HN 0.616 nan 8.270 nan 0.000 0.446 134 Q N -0.073 119.685 119.800 -0.070 0.000 2.364 134 Q HA -0.112 4.230 4.340 0.003 0.000 0.207 134 Q C 1.223 177.192 176.000 -0.050 0.000 0.970 134 Q CA 1.071 56.840 55.803 -0.057 0.000 0.888 134 Q CB 0.210 28.909 28.738 -0.065 0.000 0.951 134 Q HN 0.211 nan 8.270 nan 0.000 0.469 135 K N -0.246 120.119 120.400 -0.058 0.000 2.358 135 K HA 0.110 4.432 4.320 0.003 0.000 0.197 135 K C -0.208 176.375 176.600 -0.030 0.000 1.025 135 K CA 0.112 56.373 56.287 -0.044 0.000 1.104 135 K CB 0.977 33.445 32.500 -0.053 0.000 0.855 135 K HN -0.016 nan 8.250 nan 0.000 0.531 136 T N 3.296 117.832 114.554 -0.029 0.000 2.780 136 T HA 0.238 4.590 4.350 0.003 0.000 0.294 136 T C -1.939 172.753 174.700 -0.013 0.000 0.949 136 T CA -1.247 60.842 62.100 -0.018 0.000 1.074 136 T CB 1.167 70.025 68.868 -0.017 0.000 0.910 136 T HN 0.048 nan 8.240 nan 0.000 0.501 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 137 P CB 0.000 31.698 31.700 -0.003 0.000 0.726