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 2gl3_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLLSRLRKRE PISIYDKIGG HEAIEVVVED FFVRVLADDQ LSAFFSGTNM DATA SEQUENCE SRLKGKVVEF FAAALGGPEP YTGAPMKQVH QGRGITMHHF SLVAGHLADA DATA SEQUENCE LTAAGVPSET ITEILGVIAP LAVDVTSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 2 G C 0.000 174.935 174.900 0.059 0.000 0.946 2 G CA 0.000 45.136 45.100 0.060 0.000 0.502 3 L N 0.357 121.622 121.223 0.070 0.000 2.042 3 L HA 0.081 4.415 4.340 -0.010 0.000 0.210 3 L C 2.602 179.493 176.870 0.036 0.000 1.076 3 L CA 2.059 56.934 54.840 0.058 0.000 0.749 3 L CB -0.736 41.354 42.059 0.053 0.000 0.893 3 L HN 0.591 nan 8.230 nan 0.000 0.432 4 L N -1.144 120.097 121.223 0.030 0.000 2.017 4 L HA -0.217 4.116 4.340 -0.010 0.000 0.208 4 L C 2.741 179.622 176.870 0.018 0.000 1.073 4 L CA 1.628 56.480 54.840 0.020 0.000 0.745 4 L CB -0.821 41.249 42.059 0.017 0.000 0.894 4 L HN 0.451 nan 8.230 nan 0.000 0.432 5 S N -0.155 115.557 115.700 0.020 0.000 2.368 5 S HA -0.185 4.279 4.470 -0.010 0.000 0.225 5 S C 2.135 176.744 174.600 0.015 0.000 1.030 5 S CA 1.160 59.370 58.200 0.016 0.000 0.999 5 S CB -0.090 63.120 63.200 0.016 0.000 0.844 5 S HN 0.313 nan 8.310 nan 0.000 0.459 6 R N 0.204 120.716 120.500 0.020 0.000 2.075 6 R HA 0.090 4.424 4.340 -0.010 0.000 0.232 6 R C 2.385 178.694 176.300 0.015 0.000 1.126 6 R CA 1.530 57.641 56.100 0.018 0.000 0.963 6 R CB -0.470 29.846 30.300 0.026 0.000 0.858 6 R HN 0.419 nan 8.270 nan 0.000 0.435 7 L N 0.204 121.437 121.223 0.016 0.000 2.141 7 L HA -0.141 4.193 4.340 -0.010 0.000 0.209 7 L C 2.403 179.279 176.870 0.009 0.000 1.094 7 L CA 1.231 56.078 54.840 0.013 0.000 0.763 7 L CB -0.317 41.750 42.059 0.012 0.000 0.908 7 L HN 0.157 nan 8.230 nan 0.000 0.437 8 R N 0.287 120.793 120.500 0.009 0.000 2.193 8 R HA -0.131 4.203 4.340 -0.010 0.000 0.229 8 R C 1.517 177.820 176.300 0.006 0.000 1.110 8 R CA 0.915 57.019 56.100 0.007 0.000 0.988 8 R CB -0.097 30.207 30.300 0.007 0.000 0.871 8 R HN 0.312 nan 8.270 nan 0.000 0.458 9 K N 0.158 120.562 120.400 0.007 0.000 2.410 9 K HA 0.150 4.464 4.320 -0.010 0.000 0.200 9 K C -0.143 176.460 176.600 0.005 0.000 1.023 9 K CA -0.112 56.178 56.287 0.005 0.000 1.149 9 K CB 0.455 32.958 32.500 0.005 0.000 0.859 9 K HN 0.018 nan 8.250 nan 0.000 0.514 10 R N 1.176 121.679 120.500 0.005 0.000 3.525 10 R HA -0.146 4.187 4.340 -0.010 0.000 0.276 10 R C -0.961 175.342 176.300 0.005 0.000 1.116 10 R CA 0.624 56.727 56.100 0.005 0.000 0.745 10 R CB -1.450 28.852 30.300 0.003 0.000 1.185 10 R HN 0.199 nan 8.270 nan 0.000 0.454 11 E N 1.368 121.572 120.200 0.007 0.000 2.249 11 E HA 0.258 4.602 4.350 -0.010 0.000 0.280 11 E C -1.778 174.828 176.600 0.009 0.000 1.016 11 E CA -2.084 54.320 56.400 0.007 0.000 0.830 11 E CB 0.809 30.513 29.700 0.007 0.000 1.081 11 E HN 0.050 nan 8.360 nan 0.000 0.395 12 P HA 0.173 nan 4.420 nan 0.000 0.272 12 P C 0.126 177.436 177.300 0.016 0.000 1.230 12 P CA -0.186 62.920 63.100 0.010 0.000 0.788 12 P CB 0.725 32.429 31.700 0.006 0.000 0.949 13 I N 1.109 121.690 120.570 0.017 0.000 2.471 13 I HA 0.011 4.175 4.170 -0.010 0.000 0.286 13 I C 1.408 177.544 176.117 0.031 0.000 1.079 13 I CA -0.069 61.247 61.300 0.026 0.000 1.398 13 I CB 0.337 38.347 38.000 0.018 0.000 1.403 13 I HN 0.386 nan 8.210 nan 0.000 0.530 14 S N 5.896 121.628 115.700 0.054 0.000 2.600 14 S HA 0.297 4.761 4.470 -0.010 0.000 0.265 14 S C 1.178 175.818 174.600 0.066 0.000 1.325 14 S CA -0.696 57.542 58.200 0.063 0.000 1.002 14 S CB 1.188 64.446 63.200 0.096 0.000 0.921 14 S HN 0.534 nan 8.310 nan 0.000 0.554 15 I N 0.296 120.898 120.570 0.054 0.000 2.208 15 I HA -0.192 3.972 4.170 -0.010 0.000 0.245 15 I C 2.315 178.470 176.117 0.063 0.000 1.097 15 I CA 1.882 63.203 61.300 0.035 0.000 1.363 15 I CB -0.618 37.389 38.000 0.012 0.000 1.051 15 I HN 0.838 nan 8.210 nan 0.000 0.413 16 Y N 1.953 122.238 120.300 -0.024 0.000 2.102 16 Y HA -0.367 4.178 4.550 -0.007 0.000 0.280 16 Y C 2.210 178.107 175.900 -0.005 0.000 1.178 16 Y CA 2.084 60.176 58.100 -0.012 0.000 1.146 16 Y CB -0.278 38.183 38.460 0.003 0.000 0.968 16 Y HN 0.196 nan 8.280 nan 0.000 0.504 17 D N -0.070 120.391 120.400 0.102 0.000 2.162 17 D HA -0.140 4.494 4.640 -0.010 0.000 0.203 17 D C 2.075 178.343 176.300 -0.054 0.000 0.967 17 D CA 1.638 55.639 54.000 0.001 0.000 0.840 17 D CB -0.260 40.601 40.800 0.101 0.000 0.972 17 D HN 0.623 nan 8.370 nan 0.000 0.482 18 K N 1.383 121.767 120.400 -0.026 0.000 2.288 18 K HA -0.053 4.261 4.320 -0.010 0.000 0.201 18 K C 2.098 178.661 176.600 -0.061 0.000 1.048 18 K CA 0.817 57.082 56.287 -0.036 0.000 0.956 18 K CB -0.353 32.135 32.500 -0.019 0.000 0.746 18 K HN 0.289 nan 8.250 nan 0.000 0.461 19 I N -3.322 117.195 120.570 -0.088 0.000 3.578 19 I HA 0.354 4.517 4.170 -0.010 0.000 0.295 19 I C 0.833 176.871 176.117 -0.132 0.000 1.280 19 I CA 0.380 61.618 61.300 -0.103 0.000 1.347 19 I CB 0.424 38.361 38.000 -0.107 0.000 1.051 19 I HN 0.269 nan 8.210 nan 0.000 0.460 20 G N 0.712 109.409 108.800 -0.172 0.000 2.151 20 G HA2 0.093 4.047 3.960 -0.010 0.000 0.140 20 G HA3 0.093 4.047 3.960 -0.010 0.000 0.140 20 G C 0.708 175.443 174.900 -0.275 0.000 1.020 20 G CA -0.274 44.724 45.100 -0.171 0.000 0.688 20 G HN 1.203 nan 8.290 nan 0.000 0.500 21 G N -0.226 108.245 108.800 -0.549 0.000 2.574 21 G HA2 -0.249 3.704 3.960 -0.010 0.000 0.282 21 G HA3 -0.249 3.704 3.960 -0.010 0.000 0.282 21 G C 0.606 175.141 174.900 -0.608 0.000 1.257 21 G CA 1.270 45.712 45.100 -1.096 0.000 0.956 21 G HN 1.699 nan 8.290 nan 0.000 0.560 22 H N 0.181 119.078 119.070 -0.288 0.000 2.352 22 H HA -0.051 4.499 4.556 -0.010 0.000 0.299 22 H C 2.508 177.843 175.328 0.010 0.000 1.097 22 H CA 2.554 58.633 56.048 0.052 0.000 1.311 22 H CB -0.008 29.860 29.762 0.177 0.000 1.377 22 H HN 0.570 nan 8.280 nan 0.000 0.504 23 E N -0.251 119.993 120.200 0.073 0.000 2.072 23 E HA -0.176 4.168 4.350 -0.010 0.000 0.191 23 E C 2.323 178.904 176.600 -0.032 0.000 0.985 23 E CA 0.777 57.202 56.400 0.041 0.000 0.801 23 E CB -0.188 29.539 29.700 0.046 0.000 0.750 23 E HN 0.591 nan 8.360 nan 0.000 0.452 24 A N 1.336 124.110 122.820 -0.078 0.000 1.883 24 A HA -0.181 4.133 4.320 -0.010 0.000 0.217 24 A C 2.180 179.713 177.584 -0.085 0.000 1.186 24 A CA 1.282 53.267 52.037 -0.087 0.000 0.624 24 A CB -0.638 18.289 19.000 -0.121 0.000 0.822 24 A HN 0.295 nan 8.150 nan 0.000 0.444 25 I N -0.704 119.798 120.570 -0.114 0.000 2.226 25 I HA -0.245 3.918 4.170 -0.010 0.000 0.245 25 I C 2.560 178.654 176.117 -0.038 0.000 1.100 25 I CA 1.478 62.734 61.300 -0.073 0.000 1.374 25 I CB -0.451 37.523 38.000 -0.043 0.000 1.057 25 I HN 0.460 nan 8.210 nan 0.000 0.413 26 E N 0.353 120.498 120.200 -0.091 0.000 2.058 26 E HA -0.199 4.144 4.350 -0.010 0.000 0.194 26 E C 2.342 178.966 176.600 0.040 0.000 0.997 26 E CA 1.471 57.858 56.400 -0.023 0.000 0.801 26 E CB 0.005 29.695 29.700 -0.016 0.000 0.746 26 E HN 0.287 nan 8.360 nan 0.000 0.450 27 V N 0.706 120.631 119.914 0.019 0.000 2.358 27 V HA -0.215 3.898 4.120 -0.010 0.000 0.246 27 V C 2.360 178.479 176.094 0.040 0.000 1.047 27 V CA 1.190 63.508 62.300 0.029 0.000 1.035 27 V CB -0.274 31.555 31.823 0.010 0.000 0.658 27 V HN 0.127 nan 8.190 nan 0.000 0.452 28 V N -0.272 119.653 119.914 0.019 0.000 2.287 28 V HA -0.234 3.880 4.120 -0.010 0.000 0.248 28 V C 2.422 178.573 176.094 0.095 0.000 1.053 28 V CA 2.031 64.340 62.300 0.015 0.000 1.027 28 V CB -0.425 31.360 31.823 -0.063 0.000 0.646 28 V HN 0.405 nan 8.190 nan 0.000 0.447 29 V N -0.009 119.996 119.914 0.153 0.000 2.343 29 V HA -0.240 3.874 4.120 -0.010 0.000 0.247 29 V C 2.564 178.885 176.094 0.379 0.000 1.051 29 V CA 2.174 64.672 62.300 0.330 0.000 1.036 29 V CB -0.611 31.439 31.823 0.378 0.000 0.654 29 V HN 0.635 nan 8.190 nan 0.000 0.451 30 E N 0.951 121.296 120.200 0.242 0.000 2.058 30 E HA -0.273 4.070 4.350 -0.010 0.000 0.194 30 E C 1.865 178.553 176.600 0.147 0.000 0.997 30 E CA 2.029 58.543 56.400 0.190 0.000 0.801 30 E CB -0.535 29.231 29.700 0.109 0.000 0.746 30 E HN 0.604 nan 8.360 nan 0.000 0.450 31 D N -1.050 119.417 120.400 0.113 0.000 2.117 31 D HA -0.168 4.465 4.640 -0.010 0.000 0.198 31 D C 1.818 178.155 176.300 0.061 0.000 0.982 31 D CA 1.104 55.145 54.000 0.068 0.000 0.828 31 D CB -0.484 40.350 40.800 0.055 0.000 0.967 31 D HN 0.293 nan 8.370 nan 0.000 0.464 32 F N 0.111 120.013 119.950 -0.080 0.000 2.091 32 F HA -0.173 4.347 4.527 -0.012 0.000 0.299 32 F C 1.866 177.478 175.800 -0.312 0.000 1.103 32 F CA 1.526 59.403 58.000 -0.205 0.000 1.228 32 F CB -0.766 38.082 39.000 -0.253 0.000 0.984 32 F HN -0.037 nan 8.300 nan 0.000 0.477 33 F N -0.455 119.309 119.950 -0.310 0.000 2.259 33 F HA -0.116 4.407 4.527 -0.008 0.000 0.298 33 F C 2.303 177.883 175.800 -0.367 0.000 1.088 33 F CA 1.033 58.737 58.000 -0.493 0.000 1.358 33 F CB -0.709 38.087 39.000 -0.340 0.000 1.040 33 F HN -0.195 nan 8.300 nan 0.000 0.505 34 V N 0.540 120.413 119.914 -0.067 0.000 2.252 34 V HA -0.369 3.745 4.120 -0.010 0.000 0.249 34 V C 2.353 178.337 176.094 -0.184 0.000 1.056 34 V CA 2.110 64.355 62.300 -0.092 0.000 1.022 34 V CB -0.649 31.147 31.823 -0.045 0.000 0.641 34 V HN 0.275 nan 8.190 nan 0.000 0.445 35 R N -0.573 119.774 120.500 -0.256 0.000 2.073 35 R HA -0.126 4.207 4.340 -0.010 0.000 0.234 35 R C 2.240 178.108 176.300 -0.721 0.000 1.134 35 R CA 1.566 57.416 56.100 -0.416 0.000 0.952 35 R CB -0.731 29.365 30.300 -0.341 0.000 0.850 35 R HN 0.402 nan 8.270 nan 0.000 0.433 36 V N 1.616 121.077 119.914 -0.754 0.000 2.343 36 V HA -0.213 3.901 4.120 -0.010 0.000 0.247 36 V C 2.244 178.139 176.094 -0.331 0.000 1.051 36 V CA 1.664 63.572 62.300 -0.653 0.000 1.036 36 V CB -0.385 30.961 31.823 -0.794 0.000 0.654 36 V HN 0.303 nan 8.190 nan 0.000 0.451 37 L N -0.080 120.978 121.223 -0.276 0.000 2.291 37 L HA -0.023 4.311 4.340 -0.010 0.000 0.214 37 L C 2.446 179.268 176.870 -0.079 0.000 1.120 37 L CA 1.070 55.834 54.840 -0.127 0.000 0.799 37 L CB -0.602 41.388 42.059 -0.116 0.000 0.925 37 L HN 0.356 nan 8.230 nan 0.000 0.446 38 A N -1.430 121.315 122.820 -0.126 0.000 2.169 38 A HA -0.091 4.223 4.320 -0.010 0.000 0.212 38 A C 0.794 178.355 177.584 -0.039 0.000 1.153 38 A CA 0.303 52.295 52.037 -0.075 0.000 0.756 38 A CB -0.230 18.720 19.000 -0.083 0.000 0.813 38 A HN 0.222 nan 8.150 nan 0.000 0.471 39 D N 0.706 121.074 120.400 -0.052 0.000 2.380 39 D HA 0.189 4.823 4.640 -0.010 0.000 0.230 39 D C 0.083 176.443 176.300 0.100 0.000 1.154 39 D CA -0.198 53.830 54.000 0.047 0.000 0.859 39 D CB 0.898 41.757 40.800 0.097 0.000 1.045 39 D HN 0.368 nan 8.370 nan 0.000 0.495 40 D N 2.263 122.722 120.400 0.098 0.000 2.378 40 D HA -0.164 4.470 4.640 -0.010 0.000 0.222 40 D C 1.116 177.502 176.300 0.143 0.000 0.980 40 D CA 0.740 54.801 54.000 0.101 0.000 0.907 40 D CB 0.164 41.008 40.800 0.073 0.000 0.899 40 D HN 0.264 nan 8.370 nan 0.000 0.527 41 Q N -0.454 119.464 119.800 0.196 0.000 2.432 41 Q HA 0.165 4.499 4.340 -0.010 0.000 0.205 41 Q C 1.662 177.889 176.000 0.380 0.000 0.945 41 Q CA 0.498 56.471 55.803 0.283 0.000 0.924 41 Q CB 0.568 29.496 28.738 0.317 0.000 1.016 41 Q HN 0.483 nan 8.270 nan 0.000 0.503 42 L N -1.133 120.293 121.223 0.338 0.000 2.766 42 L HA 0.051 4.385 4.340 -0.010 0.000 0.241 42 L C 2.188 179.365 176.870 0.511 0.000 1.080 42 L CA 0.571 55.701 54.840 0.483 0.000 0.909 42 L CB -0.146 42.127 42.059 0.356 0.000 1.277 42 L HN 0.035 nan 8.230 nan 0.000 0.510 43 S N 1.451 117.332 115.700 0.303 0.000 2.365 43 S HA -0.256 4.208 4.470 -0.010 0.000 0.225 43 S C 2.109 176.861 174.600 0.253 0.000 1.039 43 S CA 1.253 59.615 58.200 0.269 0.000 1.033 43 S CB -0.590 62.686 63.200 0.126 0.000 0.887 43 S HN 0.337 nan 8.310 nan 0.000 0.447 44 A N 0.890 123.761 122.820 0.085 0.000 2.024 44 A HA 0.089 4.402 4.320 -0.010 0.000 0.220 44 A C 1.864 179.350 177.584 -0.164 0.000 1.164 44 A CA 1.285 53.278 52.037 -0.073 0.000 0.643 44 A CB -1.145 17.742 19.000 -0.189 0.000 0.806 44 A HN 0.558 nan 8.150 nan 0.000 0.451 45 F N -1.444 118.426 119.950 -0.134 0.000 2.202 45 F HA -0.131 4.390 4.527 -0.010 0.000 0.301 45 F C 1.429 176.905 175.800 -0.539 0.000 1.082 45 F CA 1.221 58.974 58.000 -0.412 0.000 1.313 45 F CB -0.357 38.242 39.000 -0.669 0.000 1.024 45 F HN 0.258 nan 8.300 nan 0.000 0.495 46 F N -1.424 118.610 119.950 0.140 0.000 2.664 46 F HA 0.121 4.643 4.527 -0.009 0.000 0.303 46 F C 1.973 177.779 175.800 0.010 0.000 1.092 46 F CA -0.065 57.974 58.000 0.065 0.000 1.305 46 F CB -0.739 38.295 39.000 0.056 0.000 1.054 46 F HN -0.243 nan 8.300 nan 0.000 0.565 47 S N 0.458 116.214 115.700 0.093 0.000 2.380 47 S HA -0.206 4.257 4.470 -0.010 0.000 0.229 47 S C 2.176 176.791 174.600 0.026 0.000 1.043 47 S CA 1.618 59.842 58.200 0.041 0.000 1.038 47 S CB -0.678 62.517 63.200 -0.009 0.000 0.872 47 S HN 0.521 nan 8.310 nan 0.000 0.456 48 G N 0.761 109.568 108.800 0.012 0.000 3.518 48 G HA2 0.324 4.278 3.960 -0.010 0.000 0.273 48 G HA3 0.324 4.278 3.960 -0.010 0.000 0.273 48 G C -0.254 174.653 174.900 0.011 0.000 1.199 48 G CA -0.230 44.871 45.100 0.002 0.000 0.899 48 G HN 0.316 nan 8.290 nan 0.000 0.533 49 T N 0.783 115.360 114.554 0.038 0.000 2.797 49 T HA 0.220 4.564 4.350 -0.010 0.000 0.279 49 T C -0.244 174.459 174.700 0.004 0.000 0.991 49 T CA -0.665 61.459 62.100 0.040 0.000 0.979 49 T CB 1.574 70.520 68.868 0.129 0.000 0.943 49 T HN 0.155 nan 8.240 nan 0.000 0.444 50 N N 3.921 122.611 118.700 -0.016 0.000 2.406 50 N HA 0.037 4.771 4.740 -0.010 0.000 0.265 50 N C 1.073 176.540 175.510 -0.072 0.000 1.203 50 N CA -0.275 52.753 53.050 -0.036 0.000 0.945 50 N CB 0.401 38.870 38.487 -0.030 0.000 1.165 50 N HN 0.444 nan 8.380 nan 0.000 0.485 51 M N 1.599 121.137 119.600 -0.103 0.000 2.254 51 M HA -0.048 4.426 4.480 -0.010 0.000 0.265 51 M C 1.651 177.834 176.300 -0.195 0.000 1.066 51 M CA 0.776 55.954 55.300 -0.203 0.000 1.123 51 M CB -1.028 31.441 32.600 -0.218 0.000 1.388 51 M HN 0.423 nan 8.290 nan 0.000 0.425 52 S N 0.161 115.797 115.700 -0.107 0.000 2.382 52 S HA -0.132 4.332 4.470 -0.010 0.000 0.228 52 S C 1.997 176.563 174.600 -0.056 0.000 1.027 52 S CA 1.181 59.340 58.200 -0.069 0.000 0.991 52 S CB -0.233 62.946 63.200 -0.035 0.000 0.823 52 S HN 0.430 nan 8.310 nan 0.000 0.469 53 R N 0.643 121.109 120.500 -0.057 0.000 2.061 53 R HA -0.044 4.289 4.340 -0.010 0.000 0.230 53 R C 2.385 178.662 176.300 -0.040 0.000 1.140 53 R CA 1.279 57.357 56.100 -0.035 0.000 0.940 53 R CB -0.600 29.681 30.300 -0.031 0.000 0.839 53 R HN 0.346 nan 8.270 nan 0.000 0.429 54 L N 1.951 123.124 121.223 -0.084 0.000 1.997 54 L HA -0.237 4.097 4.340 -0.010 0.000 0.216 54 L C 1.917 178.724 176.870 -0.106 0.000 1.074 54 L CA 2.026 56.804 54.840 -0.103 0.000 0.763 54 L CB -0.445 41.502 42.059 -0.186 0.000 0.890 54 L HN 0.132 nan 8.230 nan 0.000 0.434 55 K N -0.660 119.613 120.400 -0.212 0.000 2.097 55 K HA -0.106 4.208 4.320 -0.010 0.000 0.206 55 K C 2.046 178.704 176.600 0.097 0.000 1.049 55 K CA 1.155 57.417 56.287 -0.043 0.000 0.933 55 K CB -0.798 31.669 32.500 -0.055 0.000 0.717 55 K HN 0.599 nan 8.250 nan 0.000 0.442 56 G N 2.404 111.238 108.800 0.058 0.000 2.491 56 G HA2 -0.286 3.668 3.960 -0.010 0.000 0.218 56 G HA3 -0.286 3.668 3.960 -0.010 0.000 0.218 56 G C 1.451 176.433 174.900 0.137 0.000 1.180 56 G CA 0.875 46.033 45.100 0.097 0.000 0.774 56 G HN 0.118 nan 8.290 nan 0.000 0.562 57 K N 0.257 120.733 120.400 0.126 0.000 2.097 57 K HA 0.034 4.347 4.320 -0.010 0.000 0.206 57 K C 2.641 179.418 176.600 0.296 0.000 1.049 57 K CA 0.633 57.045 56.287 0.209 0.000 0.933 57 K CB -0.962 31.645 32.500 0.179 0.000 0.717 57 K HN 0.312 nan 8.250 nan 0.000 0.442 58 V N 1.033 121.066 119.914 0.199 0.000 2.358 58 V HA -0.172 3.942 4.120 -0.010 0.000 0.246 58 V C 2.487 178.635 176.094 0.089 0.000 1.047 58 V CA 1.100 63.449 62.300 0.082 0.000 1.035 58 V CB -0.374 31.599 31.823 0.250 0.000 0.658 58 V HN -0.059 nan 8.190 nan 0.000 0.452 59 V N 0.143 120.182 119.914 0.207 0.000 2.282 59 V HA -0.346 3.768 4.120 -0.010 0.000 0.249 59 V C 2.430 178.653 176.094 0.215 0.000 1.057 59 V CA 2.435 64.854 62.300 0.199 0.000 1.032 59 V CB -0.694 31.197 31.823 0.114 0.000 0.645 59 V HN 0.626 nan 8.190 nan 0.000 0.447 60 E N -0.906 119.447 120.200 0.255 0.000 2.077 60 E HA -0.232 4.112 4.350 -0.010 0.000 0.193 60 E C 2.008 178.773 176.600 0.275 0.000 0.989 60 E CA 1.595 58.172 56.400 0.296 0.000 0.800 60 E CB -0.243 29.660 29.700 0.338 0.000 0.746 60 E HN 0.634 nan 8.360 nan 0.000 0.452 61 F N 0.402 120.414 119.950 0.104 0.000 2.113 61 F HA -0.151 4.369 4.527 -0.012 0.000 0.297 61 F C 1.819 177.575 175.800 -0.074 0.000 1.103 61 F CA 1.445 59.317 58.000 -0.214 0.000 1.248 61 F CB -0.240 38.444 39.000 -0.528 0.000 0.999 61 F HN -0.050 nan 8.300 nan 0.000 0.475 62 F N 0.040 120.076 119.950 0.143 0.000 2.134 62 F HA -0.202 4.322 4.527 -0.005 0.000 0.299 62 F C 2.590 178.381 175.800 -0.014 0.000 1.097 62 F CA 0.558 58.581 58.000 0.039 0.000 1.264 62 F CB -0.787 38.244 39.000 0.052 0.000 1.001 62 F HN 0.102 nan 8.300 nan 0.000 0.479 63 A N 0.313 123.278 122.820 0.242 0.000 1.883 63 A HA -0.195 4.118 4.320 -0.010 0.000 0.217 63 A C 2.343 179.920 177.584 -0.011 0.000 1.186 63 A CA 1.902 54.068 52.037 0.215 0.000 0.624 63 A CB -1.254 17.898 19.000 0.252 0.000 0.822 63 A HN 0.341 nan 8.150 nan 0.000 0.444 64 A N -0.297 122.474 122.820 -0.082 0.000 1.902 64 A HA 0.183 4.496 4.320 -0.010 0.000 0.217 64 A C 2.496 179.953 177.584 -0.211 0.000 1.181 64 A CA 2.057 53.991 52.037 -0.171 0.000 0.623 64 A CB -1.030 17.867 19.000 -0.171 0.000 0.818 64 A HN 1.135 nan 8.150 nan 0.000 0.443 65 A N -0.590 122.058 122.820 -0.287 0.000 2.019 65 A HA 0.034 4.348 4.320 -0.010 0.000 0.219 65 A C 1.842 179.376 177.584 -0.082 0.000 1.164 65 A CA 1.403 53.300 52.037 -0.234 0.000 0.644 65 A CB -0.430 18.425 19.000 -0.242 0.000 0.805 65 A HN 0.472 nan 8.150 nan 0.000 0.449 66 L N -1.847 119.363 121.223 -0.022 0.000 2.667 66 L HA 0.315 4.649 4.340 -0.010 0.000 0.232 66 L C 1.408 178.308 176.870 0.049 0.000 1.138 66 L CA 0.483 55.343 54.840 0.033 0.000 0.921 66 L CB 0.182 42.292 42.059 0.084 0.000 1.180 66 L HN 0.550 nan 8.230 nan 0.000 0.487 67 G N -0.304 108.469 108.800 -0.044 0.000 2.184 67 G HA2 -0.189 3.765 3.960 -0.010 0.000 0.206 67 G HA3 -0.189 3.765 3.960 -0.010 0.000 0.206 67 G C 0.537 175.275 174.900 -0.270 0.000 0.995 67 G CA -0.379 44.673 45.100 -0.081 0.000 0.651 67 G HN 0.456 nan 8.290 nan 0.000 0.511 68 G N 0.321 108.765 108.800 -0.593 0.000 2.569 68 G HA2 0.541 4.495 3.960 -0.010 0.000 0.249 68 G HA3 0.541 4.495 3.960 -0.010 0.000 0.249 68 G C -0.403 174.179 174.900 -0.530 0.000 1.216 68 G CA -0.150 44.196 45.100 -1.257 0.000 0.845 68 G HN 0.155 nan 8.290 nan 0.000 0.568 69 P HA 0.098 nan 4.420 nan 0.000 0.251 69 P C -0.026 177.213 177.300 -0.102 0.000 1.223 69 P CA 0.175 63.170 63.100 -0.176 0.000 0.796 69 P CB 0.489 32.123 31.700 -0.111 0.000 1.068 70 E N 2.592 122.736 120.200 -0.092 0.000 2.338 70 E HA 0.233 4.577 4.350 -0.010 0.000 0.272 70 E C -1.959 174.652 176.600 0.019 0.000 1.029 70 E CA -1.871 54.528 56.400 -0.002 0.000 0.872 70 E CB -0.520 29.231 29.700 0.085 0.000 1.015 70 E HN 0.278 nan 8.360 nan 0.000 0.417 71 P HA -0.022 nan 4.420 nan 0.000 0.275 71 P C -1.201 176.172 177.300 0.121 0.000 1.228 71 P CA -0.342 62.792 63.100 0.056 0.000 0.786 71 P CB 0.355 32.071 31.700 0.027 0.000 0.927 72 Y N 1.757 122.071 120.300 0.023 0.000 2.365 72 Y HA 0.283 4.827 4.550 -0.010 0.000 0.340 72 Y C 1.147 177.087 175.900 0.067 0.000 1.016 72 Y CA -0.045 58.094 58.100 0.064 0.000 1.196 72 Y CB 0.708 39.219 38.460 0.084 0.000 1.167 72 Y HN 0.421 nan 8.280 nan 0.000 0.509 73 T N 1.875 116.141 114.554 -0.479 0.000 3.176 73 T HA 0.451 4.794 4.350 -0.010 0.000 0.263 73 T C 0.642 175.009 174.700 -0.555 0.000 1.021 73 T CA 0.094 61.956 62.100 -0.397 0.000 0.905 73 T CB -0.515 68.255 68.868 -0.164 0.000 1.057 73 T HN 0.727 nan 8.240 nan 0.000 0.558 74 G N 0.840 108.908 108.800 -1.220 0.000 2.568 74 G HA2 0.694 4.648 3.960 -0.010 0.000 0.293 74 G HA3 0.694 4.648 3.960 -0.010 0.000 0.293 74 G C -0.190 174.516 174.900 -0.323 0.000 1.347 74 G CA -0.623 44.080 45.100 -0.662 0.000 1.039 74 G HN 0.602 nan 8.290 nan 0.000 0.523 75 A N -0.386 122.445 122.820 0.019 0.000 2.271 75 A HA 0.745 5.059 4.320 -0.010 0.000 0.288 75 A C -2.304 175.435 177.584 0.259 0.000 1.094 75 A CA -1.105 50.996 52.037 0.107 0.000 0.828 75 A CB 0.291 19.320 19.000 0.049 0.000 1.091 75 A HN 0.436 nan 8.150 nan 0.000 0.493 76 P HA 0.073 nan 4.420 nan 0.000 0.268 76 P C 0.995 178.385 177.300 0.150 0.000 1.205 76 P CA -0.296 62.922 63.100 0.196 0.000 0.771 76 P CB 0.328 32.109 31.700 0.134 0.000 0.858 77 M N 2.122 121.798 119.600 0.127 0.000 2.082 77 M HA -0.198 4.275 4.480 -0.010 0.000 0.258 77 M C 1.837 178.267 176.300 0.217 0.000 1.069 77 M CA 2.070 57.452 55.300 0.137 0.000 1.102 77 M CB -1.263 31.333 32.600 -0.008 0.000 1.336 77 M HN 0.454 nan 8.290 nan 0.000 0.404 78 K N 0.077 120.551 120.400 0.123 0.000 2.002 78 K HA -0.224 4.090 4.320 -0.010 0.000 0.209 78 K C 2.136 178.796 176.600 0.099 0.000 1.048 78 K CA 1.668 58.016 56.287 0.102 0.000 0.930 78 K CB -0.187 32.352 32.500 0.064 0.000 0.714 78 K HN 0.373 nan 8.250 nan 0.000 0.438 79 Q N 0.418 120.264 119.800 0.077 0.000 2.061 79 Q HA -0.173 4.160 4.340 -0.010 0.000 0.204 79 Q C 1.964 177.977 176.000 0.021 0.000 0.984 79 Q CA 2.042 57.873 55.803 0.048 0.000 0.846 79 Q CB -0.028 28.737 28.738 0.044 0.000 0.902 79 Q HN 0.218 nan 8.270 nan 0.000 0.421 80 V N 0.394 120.309 119.914 0.002 0.000 2.287 80 V HA -0.274 3.840 4.120 -0.010 0.000 0.248 80 V C 1.744 177.711 176.094 -0.211 0.000 1.053 80 V CA 2.447 64.668 62.300 -0.132 0.000 1.027 80 V CB -0.637 31.048 31.823 -0.230 0.000 0.646 80 V HN 0.494 nan 8.190 nan 0.000 0.447 81 H N -1.629 117.442 119.070 0.001 0.000 2.525 81 H HA 0.157 4.706 4.556 -0.010 0.000 0.275 81 H C 1.288 176.622 175.328 0.010 0.000 0.984 81 H CA -0.147 55.900 56.048 -0.001 0.000 1.264 81 H CB -0.019 29.742 29.762 -0.001 0.000 1.432 81 H HN 0.453 nan 8.280 nan 0.000 0.549 82 Q N 0.397 120.261 119.800 0.107 0.000 2.283 82 Q HA 0.058 4.392 4.340 -0.010 0.000 0.301 82 Q C 0.872 176.903 176.000 0.052 0.000 1.063 82 Q CA 0.960 56.806 55.803 0.071 0.000 0.952 82 Q CB 0.416 29.184 28.738 0.050 0.000 1.166 82 Q HN 0.739 nan 8.270 nan 0.000 0.381 83 G N 2.919 111.752 108.800 0.056 0.000 2.179 83 G HA2 -0.331 3.623 3.960 -0.010 0.000 0.260 83 G HA3 -0.331 3.623 3.960 -0.010 0.000 0.260 83 G C 0.660 175.593 174.900 0.055 0.000 0.977 83 G CA 0.350 45.478 45.100 0.046 0.000 0.641 83 G HN 0.685 nan 8.290 nan 0.000 0.533 84 R N 0.475 121.023 120.500 0.080 0.000 2.310 84 R HA 0.359 4.692 4.340 -0.010 0.000 0.202 84 R C 1.885 178.304 176.300 0.199 0.000 0.933 84 R CA 0.585 56.752 56.100 0.113 0.000 1.054 84 R CB 0.006 30.372 30.300 0.109 0.000 0.985 84 R HN 1.251 nan 8.270 nan 0.000 0.489 85 G N 2.211 111.111 108.800 0.166 0.000 2.273 85 G HA2 -0.274 3.679 3.960 -0.010 0.000 0.280 85 G HA3 -0.274 3.679 3.960 -0.010 0.000 0.280 85 G C 0.045 175.143 174.900 0.330 0.000 1.047 85 G CA 0.011 45.234 45.100 0.205 0.000 0.869 85 G HN 0.277 nan 8.290 nan 0.000 0.502 86 I N 1.776 122.493 120.570 0.246 0.000 2.352 86 I HA 0.379 4.542 4.170 -0.010 0.000 0.290 86 I C 1.286 177.574 176.117 0.286 0.000 1.036 86 I CA 0.122 61.530 61.300 0.180 0.000 1.336 86 I CB 1.011 38.992 38.000 -0.032 0.000 1.407 86 I HN 0.333 nan 8.210 nan 0.000 0.497 87 T N 2.028 116.875 114.554 0.489 0.000 2.923 87 T HA 0.283 4.627 4.350 -0.010 0.000 0.281 87 T C 0.774 175.578 174.700 0.173 0.000 0.995 87 T CA -0.819 61.424 62.100 0.239 0.000 0.985 87 T CB 1.326 70.290 68.868 0.159 0.000 1.114 87 T HN 0.547 nan 8.240 nan 0.000 0.548 88 M N 0.394 120.054 119.600 0.100 0.000 2.213 88 M HA -0.020 4.454 4.480 -0.010 0.000 0.263 88 M C 2.002 178.383 176.300 0.136 0.000 1.062 88 M CA 1.945 57.302 55.300 0.095 0.000 1.105 88 M CB -1.433 31.181 32.600 0.023 0.000 1.385 88 M HN 0.955 nan 8.290 nan 0.000 0.417 89 H N -0.942 118.116 119.070 -0.020 0.000 2.290 89 H HA -0.191 4.359 4.556 -0.010 0.000 0.298 89 H C 1.726 177.023 175.328 -0.052 0.000 1.087 89 H CA 2.861 58.861 56.048 -0.081 0.000 1.291 89 H CB -0.486 29.159 29.762 -0.195 0.000 1.369 89 H HN 0.654 nan 8.280 nan 0.000 0.492 90 H N -1.696 117.342 119.070 -0.054 0.000 2.389 90 H HA -0.055 4.495 4.556 -0.011 0.000 0.299 90 H C 1.993 177.271 175.328 -0.083 0.000 1.081 90 H CA 1.166 57.134 56.048 -0.134 0.000 1.345 90 H CB -0.348 29.344 29.762 -0.117 0.000 1.393 90 H HN 0.395 nan 8.280 nan 0.000 0.520 91 F N 1.362 121.308 119.950 -0.006 0.000 2.134 91 F HA -0.236 4.285 4.527 -0.010 0.000 0.299 91 F C 2.273 178.058 175.800 -0.026 0.000 1.097 91 F CA 1.273 59.260 58.000 -0.021 0.000 1.264 91 F CB -0.125 38.858 39.000 -0.029 0.000 1.001 91 F HN -0.017 nan 8.300 nan 0.000 0.479 92 S N 0.996 116.805 115.700 0.182 0.000 2.368 92 S HA -0.154 4.310 4.470 -0.010 0.000 0.225 92 S C 2.064 176.607 174.600 -0.095 0.000 1.030 92 S CA 1.432 59.674 58.200 0.070 0.000 0.999 92 S CB -0.550 62.696 63.200 0.075 0.000 0.844 92 S HN 0.375 nan 8.310 nan 0.000 0.459 93 L N 0.944 122.074 121.223 -0.156 0.000 2.046 93 L HA -0.091 4.243 4.340 -0.010 0.000 0.208 93 L C 2.363 179.136 176.870 -0.163 0.000 1.077 93 L CA 0.896 55.614 54.840 -0.204 0.000 0.747 93 L CB -0.680 41.279 42.059 -0.167 0.000 0.896 93 L HN 0.201 nan 8.230 nan 0.000 0.432 94 V N 0.050 119.924 119.914 -0.067 0.000 2.295 94 V HA -0.297 3.816 4.120 -0.010 0.000 0.246 94 V C 2.764 178.865 176.094 0.011 0.000 1.049 94 V CA 1.800 64.128 62.300 0.047 0.000 1.024 94 V CB -0.807 31.000 31.823 -0.026 0.000 0.648 94 V HN 0.487 nan 8.190 nan 0.000 0.447 95 A N 0.471 123.152 122.820 -0.230 0.000 1.908 95 A HA -0.156 4.158 4.320 -0.010 0.000 0.218 95 A C 2.439 179.948 177.584 -0.124 0.000 1.181 95 A CA 2.114 54.023 52.037 -0.213 0.000 0.627 95 A CB -1.342 17.542 19.000 -0.194 0.000 0.818 95 A HN 0.542 nan 8.150 nan 0.000 0.445 96 G N -1.186 107.526 108.800 -0.147 0.000 2.476 96 G HA2 -0.307 3.647 3.960 -0.010 0.000 0.218 96 G HA3 -0.307 3.647 3.960 -0.010 0.000 0.218 96 G C 1.502 176.317 174.900 -0.141 0.000 1.164 96 G CA 1.225 46.218 45.100 -0.178 0.000 0.768 96 G HN 0.675 nan 8.290 nan 0.000 0.560 97 H N -0.395 118.689 119.070 0.023 0.000 2.389 97 H HA 0.007 4.556 4.556 -0.012 0.000 0.299 97 H C 2.512 177.935 175.328 0.158 0.000 1.081 97 H CA 1.198 57.289 56.048 0.072 0.000 1.345 97 H CB -0.425 29.352 29.762 0.025 0.000 1.393 97 H HN 0.308 nan 8.280 nan 0.000 0.520 98 L N 1.059 122.420 121.223 0.230 0.000 2.017 98 L HA -0.072 4.262 4.340 -0.010 0.000 0.208 98 L C 2.539 179.327 176.870 -0.136 0.000 1.073 98 L CA 1.881 56.637 54.840 -0.139 0.000 0.745 98 L CB -0.922 40.824 42.059 -0.521 0.000 0.894 98 L HN 0.160 nan 8.230 nan 0.000 0.432 99 A N -0.734 122.022 122.820 -0.106 0.000 1.908 99 A HA -0.238 4.076 4.320 -0.010 0.000 0.218 99 A C 2.000 179.552 177.584 -0.052 0.000 1.181 99 A CA 1.970 53.952 52.037 -0.093 0.000 0.627 99 A CB -0.907 18.046 19.000 -0.079 0.000 0.818 99 A HN 0.561 nan 8.150 nan 0.000 0.445 100 D N 0.054 120.447 120.400 -0.012 0.000 2.117 100 D HA -0.059 4.574 4.640 -0.010 0.000 0.197 100 D C 2.232 178.542 176.300 0.017 0.000 0.987 100 D CA 1.549 55.558 54.000 0.015 0.000 0.829 100 D CB -0.474 40.362 40.800 0.060 0.000 0.961 100 D HN 0.436 nan 8.370 nan 0.000 0.460 101 A N 0.581 123.420 122.820 0.031 0.000 1.902 101 A HA -0.109 4.205 4.320 -0.010 0.000 0.217 101 A C 2.401 179.967 177.584 -0.030 0.000 1.181 101 A CA 0.867 52.915 52.037 0.019 0.000 0.623 101 A CB -0.733 18.302 19.000 0.057 0.000 0.818 101 A HN 0.189 nan 8.150 nan 0.000 0.443 102 L N -0.828 120.352 121.223 -0.071 0.000 2.017 102 L HA -0.163 4.171 4.340 -0.010 0.000 0.208 102 L C 2.823 179.658 176.870 -0.059 0.000 1.073 102 L CA 1.799 56.586 54.840 -0.089 0.000 0.745 102 L CB -0.973 41.009 42.059 -0.128 0.000 0.894 102 L HN 0.330 nan 8.230 nan 0.000 0.432 103 T N -0.017 114.509 114.554 -0.046 0.000 2.720 103 T HA -0.236 4.108 4.350 -0.010 0.000 0.268 103 T C 1.958 176.644 174.700 -0.023 0.000 1.037 103 T CA 1.480 63.560 62.100 -0.033 0.000 1.144 103 T CB -0.319 68.534 68.868 -0.025 0.000 0.864 103 T HN 0.462 nan 8.240 nan 0.000 0.444 104 A N 1.098 123.908 122.820 -0.016 0.000 2.019 104 A HA 0.259 4.573 4.320 -0.010 0.000 0.219 104 A C 2.381 179.957 177.584 -0.014 0.000 1.164 104 A CA 1.527 53.558 52.037 -0.009 0.000 0.644 104 A CB -0.681 18.319 19.000 0.001 0.000 0.805 104 A HN 0.512 nan 8.150 nan 0.000 0.449 105 A N -1.834 120.973 122.820 -0.023 0.000 2.251 105 A HA 0.427 4.740 4.320 -0.010 0.000 0.209 105 A C 1.696 179.261 177.584 -0.031 0.000 1.187 105 A CA 1.094 53.115 52.037 -0.027 0.000 0.823 105 A CB -0.866 18.112 19.000 -0.037 0.000 0.846 105 A HN 1.834 nan 8.150 nan 0.000 0.486 106 G N -1.173 107.609 108.800 -0.030 0.000 2.136 106 G HA2 -0.201 3.753 3.960 -0.010 0.000 0.242 106 G HA3 -0.201 3.753 3.960 -0.010 0.000 0.242 106 G C 0.166 175.044 174.900 -0.036 0.000 0.989 106 G CA 0.104 45.186 45.100 -0.029 0.000 0.682 106 G HN 0.764 nan 8.290 nan 0.000 0.522 107 V N 1.898 121.785 119.914 -0.046 0.000 2.529 107 V HA 0.288 4.402 4.120 -0.010 0.000 0.292 107 V C -1.050 175.016 176.094 -0.045 0.000 1.028 107 V CA -0.862 61.406 62.300 -0.053 0.000 1.074 107 V CB 0.867 32.648 31.823 -0.071 0.000 0.958 107 V HN 0.198 nan 8.190 nan 0.000 0.481 108 P HA 0.046 nan 4.420 nan 0.000 0.266 108 P C 0.984 178.262 177.300 -0.037 0.000 1.195 108 P CA 0.165 63.245 63.100 -0.033 0.000 0.768 108 P CB 0.552 32.234 31.700 -0.029 0.000 0.838 109 S N 2.007 117.688 115.700 -0.032 0.000 2.387 109 S HA -0.252 4.212 4.470 -0.010 0.000 0.230 109 S C 1.428 176.008 174.600 -0.033 0.000 1.035 109 S CA 1.311 59.491 58.200 -0.033 0.000 1.014 109 S CB -0.903 62.281 63.200 -0.027 0.000 0.836 109 S HN 0.497 nan 8.310 nan 0.000 0.466 110 E N 0.738 120.921 120.200 -0.028 0.000 2.153 110 E HA -0.094 4.250 4.350 -0.010 0.000 0.194 110 E C 2.013 178.595 176.600 -0.031 0.000 0.988 110 E CA 1.595 57.979 56.400 -0.026 0.000 0.811 110 E CB -0.430 29.257 29.700 -0.021 0.000 0.746 110 E HN 0.662 nan 8.360 nan 0.000 0.466 111 T N 1.219 115.751 114.554 -0.037 0.000 2.942 111 T HA -0.017 4.327 4.350 -0.010 0.000 0.265 111 T C 2.006 176.670 174.700 -0.059 0.000 1.062 111 T CA 0.481 62.554 62.100 -0.044 0.000 1.139 111 T CB -0.042 68.798 68.868 -0.046 0.000 0.883 111 T HN 0.101 nan 8.240 nan 0.000 0.468 112 I N 1.318 121.850 120.570 -0.063 0.000 2.179 112 I HA -0.180 3.984 4.170 -0.010 0.000 0.242 112 I C 2.731 178.807 176.117 -0.069 0.000 1.088 112 I CA 1.088 62.341 61.300 -0.080 0.000 1.357 112 I CB -0.811 37.144 38.000 -0.076 0.000 1.051 112 I HN 0.201 nan 8.210 nan 0.000 0.409 113 T N 0.008 114.533 114.554 -0.049 0.000 2.665 113 T HA -0.277 4.066 4.350 -0.010 0.000 0.268 113 T C 1.835 176.515 174.700 -0.033 0.000 1.035 113 T CA 1.817 63.895 62.100 -0.036 0.000 1.151 113 T CB -0.298 68.554 68.868 -0.026 0.000 0.862 113 T HN 0.431 nan 8.240 nan 0.000 0.438 114 E N 0.202 120.381 120.200 -0.035 0.000 2.110 114 E HA -0.110 4.234 4.350 -0.010 0.000 0.193 114 E C 2.136 178.714 176.600 -0.036 0.000 0.988 114 E CA 0.938 57.320 56.400 -0.030 0.000 0.804 114 E CB -0.179 29.505 29.700 -0.028 0.000 0.745 114 E HN 0.509 nan 8.360 nan 0.000 0.458 115 I N 0.629 121.163 120.570 -0.060 0.000 2.286 115 I HA -0.263 3.901 4.170 -0.010 0.000 0.245 115 I C 2.327 178.402 176.117 -0.070 0.000 1.104 115 I CA 0.680 61.929 61.300 -0.085 0.000 1.397 115 I CB -0.133 37.778 38.000 -0.149 0.000 1.072 115 I HN 0.185 nan 8.210 nan 0.000 0.417 116 L N 0.462 121.647 121.223 -0.064 0.000 2.127 116 L HA -0.178 4.156 4.340 -0.010 0.000 0.211 116 L C 2.539 179.418 176.870 0.016 0.000 1.089 116 L CA 1.496 56.320 54.840 -0.027 0.000 0.757 116 L CB -0.983 41.060 42.059 -0.028 0.000 0.899 116 L HN 0.344 nan 8.230 nan 0.000 0.434 117 G N -0.992 107.810 108.800 0.003 0.000 2.448 117 G HA2 -0.106 3.848 3.960 -0.010 0.000 0.218 117 G HA3 -0.106 3.848 3.960 -0.010 0.000 0.218 117 G C 1.537 176.451 174.900 0.023 0.000 1.135 117 G CA 0.585 45.693 45.100 0.013 0.000 0.784 117 G HN 0.210 nan 8.290 nan 0.000 0.543 118 V N 1.062 120.988 119.914 0.020 0.000 2.407 118 V HA -0.036 4.077 4.120 -0.010 0.000 0.245 118 V C 2.598 178.745 176.094 0.088 0.000 1.041 118 V CA 0.837 63.158 62.300 0.036 0.000 1.040 118 V CB -0.157 31.676 31.823 0.018 0.000 0.671 118 V HN 0.214 nan 8.190 nan 0.000 0.455 119 I N 0.652 121.285 120.570 0.106 0.000 2.400 119 I HA -0.003 4.161 4.170 -0.010 0.000 0.248 119 I C 2.696 178.988 176.117 0.290 0.000 1.109 119 I CA 1.345 62.767 61.300 0.203 0.000 1.425 119 I CB -1.702 36.376 38.000 0.131 0.000 1.094 119 I HN 0.231 nan 8.210 nan 0.000 0.425 120 A N 1.948 124.902 122.820 0.225 0.000 1.903 120 A HA -0.166 4.148 4.320 -0.010 0.000 0.219 120 A C 0.022 177.613 177.584 0.012 0.000 1.191 120 A CA 2.033 54.193 52.037 0.204 0.000 0.638 120 A CB -2.212 16.856 19.000 0.113 0.000 0.823 120 A HN 0.305 nan 8.150 nan 0.000 0.451 121 P HA -0.068 nan 4.420 nan 0.000 0.228 121 P C 1.053 178.324 177.300 -0.047 0.000 1.151 121 P CA 0.643 63.723 63.100 -0.033 0.000 0.770 121 P CB -0.149 31.553 31.700 0.003 0.000 0.786 122 L N -1.387 119.852 121.223 0.026 0.000 2.376 122 L HA -0.053 4.281 4.340 -0.010 0.000 0.219 122 L C 2.389 179.179 176.870 -0.133 0.000 1.133 122 L CA 0.787 55.650 54.840 0.039 0.000 0.816 122 L CB -1.033 41.139 42.059 0.189 0.000 0.933 122 L HN -0.037 nan 8.230 nan 0.000 0.449 123 A N 0.143 122.648 122.820 -0.525 0.000 1.986 123 A HA -0.193 4.121 4.320 -0.010 0.000 0.220 123 A C 2.377 179.712 177.584 -0.416 0.000 1.171 123 A CA 1.926 53.368 52.037 -0.991 0.000 0.640 123 A CB -0.822 17.278 19.000 -1.500 0.000 0.811 123 A HN 0.208 nan 8.150 nan 0.000 0.451 124 V N 0.487 120.246 119.914 -0.258 0.000 2.324 124 V HA -0.275 3.839 4.120 -0.010 0.000 0.250 124 V C 2.030 178.071 176.094 -0.089 0.000 1.060 124 V CA 2.444 64.660 62.300 -0.139 0.000 1.042 124 V CB -0.654 31.116 31.823 -0.088 0.000 0.650 124 V HN 0.541 nan 8.190 nan 0.000 0.450 125 D N -0.825 119.530 120.400 -0.076 0.000 2.249 125 D HA -0.022 4.611 4.640 -0.010 0.000 0.205 125 D C 2.032 178.309 176.300 -0.037 0.000 0.962 125 D CA 0.747 54.728 54.000 -0.032 0.000 0.860 125 D CB 0.224 41.023 40.800 -0.002 0.000 0.955 125 D HN 0.339 nan 8.370 nan 0.000 0.505 126 V N 0.758 120.606 119.914 -0.110 0.000 2.535 126 V HA -0.041 4.073 4.120 -0.010 0.000 0.246 126 V C 1.364 177.453 176.094 -0.009 0.000 1.045 126 V CA 1.251 63.461 62.300 -0.151 0.000 1.058 126 V CB -0.107 31.607 31.823 -0.182 0.000 0.689 126 V HN 0.273 nan 8.190 nan 0.000 0.461 127 T N -2.049 112.486 114.554 -0.032 0.000 2.918 127 T HA 0.341 4.685 4.350 -0.010 0.000 0.283 127 T C 1.108 175.827 174.700 0.033 0.000 1.001 127 T CA 0.185 62.294 62.100 0.015 0.000 1.041 127 T CB 1.730 70.583 68.868 -0.026 0.000 1.028 127 T HN 0.282 nan 8.240 nan 0.000 0.511 128 S N 1.082 116.822 115.700 0.067 0.000 2.452 128 S HA 0.550 5.014 4.470 -0.010 0.000 0.225 128 S C 1.412 176.041 174.600 0.049 0.000 1.057 128 S CA 0.355 58.594 58.200 0.064 0.000 0.949 128 S CB -1.173 62.081 63.200 0.091 0.000 0.836 128 S HN 2.138 nan 8.310 nan 0.000 0.518 129 G N 0.000 108.837 108.800 0.061 0.000 5.446 129 G HA2 0.000 3.954 3.960 -0.010 0.000 0.244 129 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 129 G CA 0.000 45.126 45.100 0.044 0.000 0.502 129 G HN 0.000 nan 8.290 nan 0.000 0.925