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 3fdx_1_A DATA FIRST_RESID -1 DATA SEQUENCE SNAILVPIDI SDKEFTERII SHVESEARID DAEVHFLTVI PSXXXXXXXX DATA SEQUENCE XXXXXXXXGX DELREGSETQ LKEIAKKFSI PEDRXHFHVA EGSPKDKILA DATA SEQUENCE LAKSLPADLV IIASHRPDIT TYLLGSNAAA VVRHAECSVL VVR 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.606 174.600 0.010 0.000 1.055 -1 S CA 0.000 58.204 58.200 0.007 0.000 1.107 -1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 0 N N 0.585 119.291 118.700 0.010 0.000 2.294 0 N HA 0.442 5.182 4.740 -0.000 0.000 0.186 0 N C -0.047 175.484 175.510 0.034 0.000 1.107 0 N CA 0.255 53.316 53.050 0.018 0.000 0.884 0 N CB 0.736 39.231 38.487 0.014 0.000 1.030 0 N HN 0.690 nan 8.380 nan 0.000 0.482 1 A N 1.016 123.853 122.820 0.029 0.000 2.375 1 A HA 0.560 4.880 4.320 -0.000 0.000 0.291 1 A C -1.026 176.580 177.584 0.037 0.000 1.160 1 A CA -0.467 51.610 52.037 0.067 0.000 0.747 1 A CB 0.460 19.467 19.000 0.010 0.000 1.170 1 A HN 0.076 nan 8.150 nan 0.000 0.458 2 I N 3.003 123.603 120.570 0.050 0.000 2.339 2 I HA 0.294 4.464 4.170 -0.000 0.000 0.290 2 I C -0.612 175.485 176.117 -0.034 0.000 0.994 2 I CA -0.795 60.497 61.300 -0.015 0.000 1.191 2 I CB 1.684 39.657 38.000 -0.046 0.000 1.343 2 I HN 0.580 nan 8.210 nan 0.000 0.458 3 L N 8.700 129.888 121.223 -0.059 0.000 2.275 3 L HA 0.460 4.800 4.340 -0.000 0.000 0.288 3 L C -0.531 176.283 176.870 -0.093 0.000 1.046 3 L CA -0.108 54.685 54.840 -0.078 0.000 0.805 3 L CB 1.353 43.358 42.059 -0.089 0.000 1.193 3 L HN 0.337 nan 8.230 nan 0.000 0.426 4 V N 7.281 127.111 119.914 -0.140 0.000 2.276 4 V HA 0.392 4.511 4.120 -0.000 0.000 0.268 4 V C -2.257 173.860 176.094 0.038 0.000 1.032 4 V CA -1.297 60.939 62.300 -0.105 0.000 0.810 4 V CB 0.916 32.540 31.823 -0.332 0.000 1.060 4 V HN 0.699 nan 8.190 nan 0.000 0.446 5 P HA 0.423 nan 4.420 nan 0.000 0.281 5 P C -0.818 176.588 177.300 0.176 0.000 1.252 5 P CA -0.120 63.047 63.100 0.112 0.000 0.778 5 P CB 1.135 32.875 31.700 0.067 0.000 0.895 6 I N 2.472 123.173 120.570 0.218 0.000 2.499 6 I HA 0.216 4.386 4.170 -0.000 0.000 0.288 6 I C -0.011 176.228 176.117 0.202 0.000 1.048 6 I CA -0.658 60.803 61.300 0.269 0.000 1.062 6 I CB 1.900 40.105 38.000 0.342 0.000 1.238 6 I HN 0.259 nan 8.210 nan 0.000 0.426 7 D N 6.666 127.180 120.400 0.190 0.000 2.365 7 D HA 0.205 4.845 4.640 -0.000 0.000 0.237 7 D C 1.361 177.756 176.300 0.158 0.000 1.190 7 D CA -0.321 53.767 54.000 0.146 0.000 0.867 7 D CB 0.871 41.743 40.800 0.119 0.000 1.050 7 D HN 0.542 nan 8.370 nan 0.000 0.491 8 I N 1.288 121.931 120.570 0.121 0.000 3.001 8 I HA -0.106 4.064 4.170 -0.000 0.000 0.268 8 I C 1.578 177.746 176.117 0.084 0.000 1.267 8 I CA 0.501 61.858 61.300 0.096 0.000 1.472 8 I CB -0.214 37.821 38.000 0.057 0.000 1.089 8 I HN 0.180 nan 8.210 nan 0.000 0.468 9 S N -0.282 115.469 115.700 0.085 0.000 2.496 9 S HA -0.029 4.441 4.470 -0.000 0.000 0.224 9 S C 0.651 175.304 174.600 0.088 0.000 0.996 9 S CA -0.121 58.122 58.200 0.072 0.000 0.927 9 S CB -0.736 62.500 63.200 0.059 0.000 0.774 9 S HN 0.349 nan 8.310 nan 0.000 0.524 10 D N 3.145 123.617 120.400 0.120 0.000 2.999 10 D HA -0.020 4.620 4.640 -0.000 0.000 0.276 10 D C 1.022 177.397 176.300 0.126 0.000 1.481 10 D CA 0.326 54.408 54.000 0.136 0.000 1.095 10 D CB 0.189 41.110 40.800 0.201 0.000 1.165 10 D HN 0.548 nan 8.370 nan 0.000 0.599 11 K N 2.352 122.807 120.400 0.092 0.000 2.127 11 K HA -0.239 4.081 4.320 -0.000 0.000 0.212 11 K C 0.571 177.225 176.600 0.090 0.000 1.050 11 K CA 1.356 57.689 56.287 0.076 0.000 0.929 11 K CB 0.223 32.759 32.500 0.060 0.000 0.715 11 K HN 0.458 nan 8.250 nan 0.000 0.457 12 E N -0.027 120.234 120.200 0.101 0.000 2.165 12 E HA 0.095 4.445 4.350 -0.000 0.000 0.266 12 E C -1.263 175.432 176.600 0.158 0.000 0.889 12 E CA -0.870 55.598 56.400 0.114 0.000 0.756 12 E CB 0.611 30.356 29.700 0.075 0.000 1.131 12 E HN 0.093 nan 8.360 nan 0.000 0.411 13 F N 3.174 123.150 119.950 0.042 0.000 2.506 13 F HA 0.074 4.601 4.527 -0.000 0.000 0.351 13 F C 0.748 176.576 175.800 0.046 0.000 1.136 13 F CA 0.264 58.296 58.000 0.053 0.000 1.298 13 F CB 1.333 40.365 39.000 0.053 0.000 1.145 13 F HN 0.295 nan 8.300 nan 0.000 0.593 14 T N 5.801 119.831 114.554 -0.873 0.000 3.474 14 T HA 0.013 4.363 4.350 -0.000 0.000 0.270 14 T C 1.281 175.457 174.700 -0.874 0.000 1.079 14 T CA -0.141 61.542 62.100 -0.695 0.000 1.110 14 T CB -0.618 67.980 68.868 -0.450 0.000 1.087 14 T HN 0.793 nan 8.240 nan 0.000 0.784 15 E N 4.477 124.417 120.200 -0.433 0.000 2.147 15 E HA -0.215 4.135 4.350 -0.000 0.000 0.199 15 E C 1.694 178.210 176.600 -0.140 0.000 1.005 15 E CA 1.487 57.781 56.400 -0.175 0.000 0.810 15 E CB 0.035 29.707 29.700 -0.048 0.000 0.736 15 E HN 0.722 nan 8.360 nan 0.000 0.460 16 R N -0.113 120.311 120.500 -0.127 0.000 2.237 16 R HA -0.008 4.331 4.340 -0.000 0.000 0.219 16 R C 2.413 178.752 176.300 0.064 0.000 1.080 16 R CA 0.576 56.665 56.100 -0.018 0.000 0.995 16 R CB -0.093 30.195 30.300 -0.020 0.000 0.875 16 R HN 0.256 nan 8.270 nan 0.000 0.462 17 I N 0.983 121.537 120.570 -0.027 0.000 2.394 17 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 17 I C 2.175 178.400 176.117 0.180 0.000 1.136 17 I CA 1.338 62.692 61.300 0.090 0.000 1.425 17 I CB -0.411 37.634 38.000 0.075 0.000 1.079 17 I HN 0.164 nan 8.210 nan 0.000 0.425 18 I N 0.828 121.395 120.570 -0.005 0.000 2.142 18 I HA -0.331 3.839 4.170 -0.000 0.000 0.240 18 I C 2.789 178.904 176.117 -0.003 0.000 1.078 18 I CA 1.822 62.991 61.300 -0.217 0.000 1.343 18 I CB -0.381 37.355 38.000 -0.440 0.000 1.046 18 I HN 0.256 nan 8.210 nan 0.000 0.405 19 S N -0.067 115.625 115.700 -0.013 0.000 2.382 19 S HA -0.242 4.228 4.470 -0.000 0.000 0.228 19 S C 2.036 176.605 174.600 -0.051 0.000 1.027 19 S CA 1.153 59.323 58.200 -0.050 0.000 0.991 19 S CB -0.792 62.338 63.200 -0.117 0.000 0.823 19 S HN 0.453 nan 8.310 nan 0.000 0.469 20 H N 0.868 119.965 119.070 0.045 0.000 2.357 20 H HA 0.040 4.596 4.556 -0.000 0.000 0.301 20 H C 2.448 177.830 175.328 0.090 0.000 1.082 20 H CA 1.672 57.754 56.048 0.055 0.000 1.342 20 H CB -0.457 29.329 29.762 0.041 0.000 1.389 20 H HN 0.328 nan 8.280 nan 0.000 0.511 21 V N 1.354 121.438 119.914 0.284 0.000 2.295 21 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 21 V C 2.247 178.462 176.094 0.201 0.000 1.049 21 V CA 1.790 64.245 62.300 0.258 0.000 1.024 21 V CB -0.443 31.644 31.823 0.441 0.000 0.648 21 V HN 0.413 nan 8.190 nan 0.000 0.447 22 E N 0.096 120.431 120.200 0.225 0.000 2.058 22 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 22 E C 2.434 179.084 176.600 0.083 0.000 0.997 22 E CA 1.709 58.203 56.400 0.156 0.000 0.801 22 E CB -0.235 29.540 29.700 0.125 0.000 0.746 22 E HN 0.515 nan 8.360 nan 0.000 0.450 23 S N 0.667 116.399 115.700 0.053 0.000 2.355 23 S HA -0.139 4.331 4.470 -0.000 0.000 0.222 23 S C 1.774 176.397 174.600 0.038 0.000 1.031 23 S CA 0.837 59.051 58.200 0.023 0.000 0.993 23 S CB -0.144 63.044 63.200 -0.020 0.000 0.859 23 S HN 0.223 nan 8.310 nan 0.000 0.453 24 E N 1.566 121.801 120.200 0.058 0.000 2.110 24 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 24 E C 2.304 178.925 176.600 0.035 0.000 0.988 24 E CA 1.095 57.525 56.400 0.050 0.000 0.804 24 E CB -0.442 29.295 29.700 0.061 0.000 0.745 24 E HN 0.497 nan 8.360 nan 0.000 0.458 25 A N 1.347 124.190 122.820 0.039 0.000 1.969 25 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 25 A C 2.134 179.733 177.584 0.025 0.000 1.169 25 A CA 1.048 53.099 52.037 0.025 0.000 0.635 25 A CB -0.368 18.648 19.000 0.026 0.000 0.810 25 A HN 0.079 nan 8.150 nan 0.000 0.445 26 R N -0.618 119.900 120.500 0.030 0.000 2.189 26 R HA 0.047 4.387 4.340 -0.000 0.000 0.218 26 R C 1.785 178.096 176.300 0.018 0.000 1.074 26 R CA 0.934 57.048 56.100 0.024 0.000 0.991 26 R CB -0.395 29.919 30.300 0.024 0.000 0.883 26 R HN 0.590 nan 8.270 nan 0.000 0.457 27 I N 0.729 121.310 120.570 0.018 0.000 2.163 27 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 27 I C 0.868 176.993 176.117 0.013 0.000 1.085 27 I CA 1.488 62.797 61.300 0.015 0.000 1.347 27 I CB -0.046 37.963 38.000 0.016 0.000 1.044 27 I HN 0.093 nan 8.210 nan 0.000 0.408 28 D N -0.373 120.035 120.400 0.014 0.000 2.563 28 D HA 0.040 4.680 4.640 -0.000 0.000 0.237 28 D C -0.447 175.862 176.300 0.014 0.000 1.282 28 D CA 0.029 54.037 54.000 0.013 0.000 0.816 28 D CB 0.193 41.000 40.800 0.012 0.000 1.066 28 D HN 0.101 nan 8.370 nan 0.000 0.501 29 D N 1.742 122.151 120.400 0.015 0.000 3.003 29 D HA -0.198 4.442 4.640 -0.000 0.000 0.223 29 D C -0.082 176.228 176.300 0.017 0.000 1.204 29 D CA 0.343 54.352 54.000 0.015 0.000 0.828 29 D CB -0.679 40.130 40.800 0.016 0.000 0.918 29 D HN 0.307 nan 8.370 nan 0.000 0.401 30 A N 2.756 125.584 122.820 0.013 0.000 2.313 30 A HA 0.417 4.737 4.320 -0.000 0.000 0.261 30 A C 0.578 178.171 177.584 0.015 0.000 1.090 30 A CA -0.331 51.716 52.037 0.016 0.000 0.807 30 A CB 0.519 19.524 19.000 0.008 0.000 1.055 30 A HN 0.294 nan 8.150 nan 0.000 0.492 31 E N 0.457 120.682 120.200 0.043 0.000 2.289 31 E HA 0.356 4.706 4.350 -0.000 0.000 0.278 31 E C -0.950 175.638 176.600 -0.020 0.000 1.032 31 E CA -0.171 56.260 56.400 0.051 0.000 0.854 31 E CB 1.320 31.100 29.700 0.134 0.000 1.046 31 E HN 0.255 nan 8.360 nan 0.000 0.409 32 V N 4.808 124.615 119.914 -0.178 0.000 2.357 32 V HA 0.145 4.265 4.120 -0.000 0.000 0.284 32 V C -0.114 175.679 176.094 -0.503 0.000 1.018 32 V CA -0.658 61.443 62.300 -0.332 0.000 0.841 32 V CB 0.887 32.460 31.823 -0.416 0.000 0.991 32 V HN 0.534 nan 8.190 nan 0.000 0.437 33 H N 5.014 123.910 119.070 -0.291 0.000 2.623 33 H HA 0.395 4.951 4.556 -0.000 0.000 0.299 33 H C -0.871 174.291 175.328 -0.277 0.000 1.052 33 H CA -0.294 55.678 56.048 -0.126 0.000 1.231 33 H CB 1.105 30.858 29.762 -0.014 0.000 1.389 33 H HN 0.452 nan 8.280 nan 0.000 0.469 34 F N 3.120 123.007 119.950 -0.106 0.000 2.396 34 F HA 0.194 4.720 4.527 -0.000 0.000 0.343 34 F C 0.234 176.111 175.800 0.128 0.000 1.104 34 F CA -0.648 57.307 58.000 -0.075 0.000 1.161 34 F CB 0.926 39.794 39.000 -0.221 0.000 1.146 34 F HN 0.319 nan 8.300 nan 0.000 0.522 35 L N 2.786 124.175 121.223 0.277 0.000 2.410 35 L HA 0.662 5.002 4.340 -0.000 0.000 0.270 35 L C -0.703 176.288 176.870 0.201 0.000 0.983 35 L CA -0.029 54.950 54.840 0.233 0.000 0.822 35 L CB 2.229 44.354 42.059 0.109 0.000 1.285 35 L HN 0.556 nan 8.230 nan 0.000 0.409 36 T N 3.894 118.559 114.554 0.185 0.000 2.861 36 T HA 0.738 5.088 4.350 -0.000 0.000 0.287 36 T C -1.473 173.291 174.700 0.107 0.000 1.003 36 T CA -0.378 61.806 62.100 0.140 0.000 0.977 36 T CB 1.215 70.162 68.868 0.133 0.000 0.996 36 T HN 0.415 nan 8.240 nan 0.000 0.448 37 V N 6.261 126.225 119.914 0.082 0.000 2.384 37 V HA 0.466 4.586 4.120 -0.000 0.000 0.287 37 V C 0.010 176.135 176.094 0.052 0.000 1.020 37 V CA -0.990 61.346 62.300 0.061 0.000 0.850 37 V CB 0.957 32.808 31.823 0.046 0.000 0.987 37 V HN 0.870 nan 8.190 nan 0.000 0.436 38 I N 4.284 124.882 120.570 0.046 0.000 2.337 38 I HA 0.536 4.705 4.170 -0.000 0.000 0.291 38 I C -2.517 173.617 176.117 0.028 0.000 1.046 38 I CA -2.336 58.986 61.300 0.037 0.000 1.324 38 I CB 0.788 38.808 38.000 0.034 0.000 1.409 38 I HN 0.315 nan 8.210 nan 0.000 0.494 39 P HA 0.282 nan 4.420 nan 0.000 0.219 39 P C -0.444 176.865 177.300 0.014 0.000 1.847 39 P CA 0.096 63.207 63.100 0.018 0.000 1.059 39 P CB -0.101 31.609 31.700 0.018 0.000 1.900 60 E N 1.268 121.469 120.200 0.002 0.000 2.072 60 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 60 E C 2.091 178.691 176.600 -0.000 0.000 0.985 60 E CA 0.831 57.230 56.400 -0.001 0.000 0.801 60 E CB 0.045 29.744 29.700 -0.002 0.000 0.750 60 E HN 0.176 nan 8.360 nan 0.000 0.452 61 L N 0.242 121.467 121.223 0.004 0.000 2.046 61 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 61 L C 2.792 179.668 176.870 0.009 0.000 1.077 61 L CA 1.201 56.045 54.840 0.007 0.000 0.747 61 L CB -0.360 41.705 42.059 0.010 0.000 0.896 61 L HN 0.082 nan 8.230 nan 0.000 0.432 62 R N -0.061 120.446 120.500 0.012 0.000 2.081 62 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 62 R C 2.257 178.563 176.300 0.009 0.000 1.131 62 R CA 1.748 57.858 56.100 0.018 0.000 0.960 62 R CB -0.365 29.948 30.300 0.022 0.000 0.856 62 R HN 0.464 nan 8.270 nan 0.000 0.436 63 E N 0.231 120.431 120.200 -0.000 0.000 2.051 63 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 63 E C 1.988 178.574 176.600 -0.024 0.000 0.991 63 E CA 1.549 57.941 56.400 -0.013 0.000 0.799 63 E CB -0.259 29.432 29.700 -0.015 0.000 0.748 63 E HN 0.382 nan 8.360 nan 0.000 0.449 64 G N 0.062 108.852 108.800 -0.017 0.000 2.422 64 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 64 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 64 G C 1.711 176.598 174.900 -0.022 0.000 1.140 64 G CA 0.761 45.848 45.100 -0.023 0.000 0.775 64 G HN 0.278 nan 8.290 nan 0.000 0.545 65 S N 0.123 115.819 115.700 -0.007 0.000 2.368 65 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 65 S C 2.072 176.669 174.600 -0.005 0.000 1.029 65 S CA 1.317 59.520 58.200 0.005 0.000 0.988 65 S CB -0.180 63.035 63.200 0.026 0.000 0.838 65 S HN 0.640 nan 8.310 nan 0.000 0.462 66 E N 0.721 120.913 120.200 -0.012 0.000 2.077 66 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 66 E C 1.782 178.303 176.600 -0.131 0.000 0.989 66 E CA 1.488 57.864 56.400 -0.041 0.000 0.800 66 E CB -0.115 29.566 29.700 -0.032 0.000 0.746 66 E HN 0.418 nan 8.360 nan 0.000 0.452 67 T N 0.850 115.335 114.554 -0.116 0.000 2.746 67 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 67 T C 1.801 176.414 174.700 -0.145 0.000 1.039 67 T CA 1.490 63.503 62.100 -0.144 0.000 1.142 67 T CB -0.185 68.624 68.868 -0.099 0.000 0.866 67 T HN 0.283 nan 8.240 nan 0.000 0.444 68 Q N 0.050 119.792 119.800 -0.096 0.000 2.119 68 Q HA -0.017 4.323 4.340 -0.000 0.000 0.201 68 Q C 2.321 178.256 176.000 -0.108 0.000 0.972 68 Q CA 0.898 56.650 55.803 -0.085 0.000 0.847 68 Q CB -0.296 28.416 28.738 -0.042 0.000 0.903 68 Q HN 0.312 nan 8.270 nan 0.000 0.433 69 L N 1.210 122.378 121.223 -0.093 0.000 2.056 69 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 69 L C 1.783 178.533 176.870 -0.200 0.000 1.078 69 L CA 1.833 56.632 54.840 -0.068 0.000 0.749 69 L CB -0.171 41.929 42.059 0.069 0.000 0.901 69 L HN -0.033 nan 8.230 nan 0.000 0.433 70 K N -0.684 119.476 120.400 -0.400 0.000 2.147 70 K HA -0.216 4.104 4.320 -0.000 0.000 0.205 70 K C 2.011 178.409 176.600 -0.337 0.000 1.049 70 K CA 1.377 57.286 56.287 -0.631 0.000 0.936 70 K CB -0.068 31.959 32.500 -0.787 0.000 0.722 70 K HN 0.303 nan 8.250 nan 0.000 0.446 71 E N 1.408 121.464 120.200 -0.240 0.000 2.072 71 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 71 E C 1.697 178.196 176.600 -0.169 0.000 0.985 71 E CA 1.096 57.393 56.400 -0.172 0.000 0.801 71 E CB -0.096 29.524 29.700 -0.134 0.000 0.750 71 E HN 0.217 nan 8.360 nan 0.000 0.452 72 I N 0.512 120.957 120.570 -0.209 0.000 2.226 72 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 72 I C 2.313 178.348 176.117 -0.137 0.000 1.100 72 I CA 1.110 62.247 61.300 -0.272 0.000 1.374 72 I CB -0.347 37.430 38.000 -0.371 0.000 1.057 72 I HN 0.203 nan 8.210 nan 0.000 0.413 73 A N 0.521 123.183 122.820 -0.263 0.000 2.070 73 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 73 A C 2.182 179.783 177.584 0.027 0.000 1.159 73 A CA 1.337 53.156 52.037 -0.365 0.000 0.656 73 A CB -0.477 18.157 19.000 -0.610 0.000 0.800 73 A HN 0.363 nan 8.150 nan 0.000 0.453 74 K N -0.081 120.313 120.400 -0.010 0.000 2.360 74 K HA -0.105 4.215 4.320 -0.000 0.000 0.201 74 K C 1.474 178.121 176.600 0.078 0.000 1.046 74 K CA 1.269 57.570 56.287 0.024 0.000 0.945 74 K CB -0.089 32.390 32.500 -0.034 0.000 0.750 74 K HN 0.461 nan 8.250 nan 0.000 0.464 75 K N -0.066 120.401 120.400 0.112 0.000 2.439 75 K HA 0.012 4.332 4.320 -0.000 0.000 0.197 75 K C -0.052 176.561 176.600 0.021 0.000 1.041 75 K CA 0.476 56.776 56.287 0.020 0.000 0.970 75 K CB 0.137 32.571 32.500 -0.110 0.000 0.773 75 K HN -0.006 nan 8.250 nan 0.000 0.479 76 F N 0.150 120.126 119.950 0.044 0.000 2.420 76 F HA 0.152 4.679 4.527 0.000 0.000 0.342 76 F C 0.715 176.563 175.800 0.079 0.000 1.113 76 F CA -1.022 57.041 58.000 0.104 0.000 1.059 76 F CB 1.801 40.920 39.000 0.199 0.000 1.128 76 F HN -0.276 nan 8.300 nan 0.000 0.475 77 S N 5.303 121.138 115.700 0.224 0.000 3.483 77 S HA 0.528 4.998 4.470 -0.000 0.000 0.274 77 S C -0.530 174.160 174.600 0.150 0.000 1.289 77 S CA -0.207 58.079 58.200 0.143 0.000 0.938 77 S CB -1.113 62.137 63.200 0.084 0.000 1.453 77 S HN 0.452 nan 8.310 nan 0.000 0.494 78 I N 4.364 125.026 120.570 0.152 0.000 2.686 78 I HA 0.397 4.566 4.170 -0.000 0.000 0.295 78 I C -2.326 173.832 176.117 0.067 0.000 1.114 78 I CA -2.623 58.743 61.300 0.111 0.000 1.038 78 I CB 2.310 40.390 38.000 0.133 0.000 1.238 78 I HN 0.306 nan 8.210 nan 0.000 0.420 79 P HA 0.021 nan 4.420 nan 0.000 0.266 79 P C 0.646 177.946 177.300 -0.000 0.000 1.195 79 P CA -0.123 62.987 63.100 0.017 0.000 0.768 79 P CB 0.779 32.483 31.700 0.007 0.000 0.838 80 E N 1.920 122.123 120.200 0.004 0.000 2.097 80 E HA -0.258 4.091 4.350 -0.000 0.000 0.196 80 E C 0.560 177.131 176.600 -0.048 0.000 1.000 80 E CA 1.710 58.108 56.400 -0.003 0.000 0.804 80 E CB -0.125 29.578 29.700 0.005 0.000 0.740 80 E HN 0.385 nan 8.360 nan 0.000 0.454 81 D N -0.043 120.332 120.400 -0.042 0.000 2.363 81 D HA -0.025 4.615 4.640 -0.000 0.000 0.220 81 D C 0.706 176.936 176.300 -0.118 0.000 0.994 81 D CA 0.381 54.350 54.000 -0.052 0.000 0.890 81 D CB 0.195 40.993 40.800 -0.004 0.000 0.906 81 D HN 0.012 nan 8.370 nan 0.000 0.530 85 F N 1.732 121.641 119.950 -0.067 0.000 2.520 85 F HA 0.468 4.995 4.527 -0.000 0.000 0.322 85 F C 0.300 175.923 175.800 -0.295 0.000 1.103 85 F CA -0.360 57.612 58.000 -0.046 0.000 0.926 85 F CB 1.681 40.662 39.000 -0.031 0.000 1.154 85 F HN 0.339 nan 8.300 nan 0.000 0.453 86 H N 1.982 121.209 119.070 0.262 0.000 2.856 86 H HA 0.581 5.137 4.556 -0.000 0.000 0.355 86 H C -1.413 174.005 175.328 0.150 0.000 1.079 86 H CA -0.755 55.397 56.048 0.173 0.000 1.240 86 H CB 2.356 32.194 29.762 0.126 0.000 1.701 86 H HN 0.320 nan 8.280 nan 0.000 0.527 87 V N 1.889 121.932 119.914 0.215 0.000 2.540 87 V HA 0.694 4.814 4.120 -0.000 0.000 0.302 87 V C 0.079 176.242 176.094 0.116 0.000 1.035 87 V CA -0.607 61.781 62.300 0.146 0.000 0.873 87 V CB 1.409 33.292 31.823 0.101 0.000 0.992 87 V HN 0.952 nan 8.190 nan 0.000 0.428 88 A N 4.031 126.906 122.820 0.092 0.000 2.437 88 A HA 0.941 5.261 4.320 -0.000 0.000 0.292 88 A C -0.816 176.796 177.584 0.047 0.000 1.173 88 A CA -0.737 51.338 52.037 0.062 0.000 0.785 88 A CB 1.705 20.734 19.000 0.049 0.000 1.351 88 A HN 0.764 nan 8.150 nan 0.000 0.431 89 E N -0.699 119.520 120.200 0.033 0.000 2.248 89 E HA 0.566 4.916 4.350 -0.000 0.000 0.267 89 E C 0.143 176.754 176.600 0.017 0.000 0.877 89 E CA 0.070 56.485 56.400 0.026 0.000 0.759 89 E CB 2.086 31.799 29.700 0.022 0.000 1.182 89 E HN 1.502 nan 8.360 nan 0.000 0.418 90 G N 1.842 110.651 108.800 0.015 0.000 2.317 90 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.196 90 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.196 90 G C -0.594 174.309 174.900 0.006 0.000 1.255 90 G CA -0.343 44.762 45.100 0.007 0.000 1.243 90 G HN 0.492 nan 8.290 nan 0.000 0.535 91 S N 1.975 117.674 115.700 -0.002 0.000 2.488 91 S HA 0.518 4.988 4.470 -0.000 0.000 0.278 91 S C -0.528 174.070 174.600 -0.003 0.000 1.259 91 S CA -0.058 58.138 58.200 -0.007 0.000 1.061 91 S CB 1.206 64.395 63.200 -0.019 0.000 0.910 91 S HN 0.307 nan 8.310 nan 0.000 0.491 92 P HA -0.162 nan 4.420 nan 0.000 0.215 92 P C 1.228 178.528 177.300 0.001 0.000 1.157 92 P CA 1.474 64.580 63.100 0.011 0.000 0.868 92 P CB 0.023 31.734 31.700 0.019 0.000 0.788 93 K N -0.740 119.655 120.400 -0.009 0.000 2.097 93 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 93 K C 1.388 177.970 176.600 -0.030 0.000 1.049 93 K CA 1.798 58.074 56.287 -0.018 0.000 0.933 93 K CB -0.968 31.516 32.500 -0.028 0.000 0.717 93 K HN 0.017 nan 8.250 nan 0.000 0.442 94 D N 1.085 121.464 120.400 -0.036 0.000 2.117 94 D HA -0.084 4.555 4.640 -0.000 0.000 0.198 94 D C 1.822 178.104 176.300 -0.030 0.000 0.982 94 D CA 1.042 55.017 54.000 -0.041 0.000 0.828 94 D CB 0.025 40.802 40.800 -0.039 0.000 0.967 94 D HN 0.142 nan 8.370 nan 0.000 0.464 95 K N 0.482 120.871 120.400 -0.019 0.000 2.155 95 K HA 0.057 4.377 4.320 -0.000 0.000 0.203 95 K C 2.334 178.919 176.600 -0.025 0.000 1.052 95 K CA 0.150 56.427 56.287 -0.016 0.000 0.948 95 K CB -0.326 32.174 32.500 -0.000 0.000 0.728 95 K HN 0.271 nan 8.250 nan 0.000 0.448 96 I N 1.044 121.603 120.570 -0.017 0.000 2.127 96 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 96 I C 2.231 178.326 176.117 -0.037 0.000 1.075 96 I CA 1.262 62.548 61.300 -0.023 0.000 1.334 96 I CB -0.355 37.642 38.000 -0.007 0.000 1.040 96 I HN 0.004 nan 8.210 nan 0.000 0.405 97 L N 0.368 121.575 121.223 -0.028 0.000 2.093 97 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 97 L C 2.815 179.661 176.870 -0.040 0.000 1.085 97 L CA 1.191 56.015 54.840 -0.027 0.000 0.755 97 L CB -0.721 41.329 42.059 -0.015 0.000 0.904 97 L HN 0.243 nan 8.230 nan 0.000 0.435 98 A N -0.079 122.715 122.820 -0.043 0.000 1.902 98 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 98 A C 2.205 179.746 177.584 -0.072 0.000 1.181 98 A CA 1.686 53.694 52.037 -0.049 0.000 0.623 98 A CB -0.604 18.372 19.000 -0.040 0.000 0.818 98 A HN 0.317 nan 8.150 nan 0.000 0.443 99 L N -0.491 120.676 121.223 -0.093 0.000 2.109 99 L HA 0.090 4.430 4.340 -0.000 0.000 0.207 99 L C 2.654 179.425 176.870 -0.164 0.000 1.086 99 L CA 1.860 56.607 54.840 -0.155 0.000 0.760 99 L CB -0.785 41.151 42.059 -0.205 0.000 0.910 99 L HN 0.329 nan 8.230 nan 0.000 0.437 100 A N -0.534 122.215 122.820 -0.120 0.000 1.940 100 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 100 A C 2.457 179.985 177.584 -0.093 0.000 1.176 100 A CA 2.111 54.085 52.037 -0.105 0.000 0.631 100 A CB -0.573 18.387 19.000 -0.066 0.000 0.814 100 A HN 0.503 nan 8.150 nan 0.000 0.446 101 K N 0.009 120.363 120.400 -0.076 0.000 2.062 101 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 101 K C 2.256 178.812 176.600 -0.074 0.000 1.051 101 K CA 1.576 57.825 56.287 -0.062 0.000 0.941 101 K CB -0.147 32.327 32.500 -0.044 0.000 0.719 101 K HN 0.601 nan 8.250 nan 0.000 0.440 102 S N 0.474 116.120 115.700 -0.091 0.000 2.446 102 S HA -0.033 4.437 4.470 -0.000 0.000 0.225 102 S C 2.031 176.559 174.600 -0.120 0.000 1.016 102 S CA 0.291 58.437 58.200 -0.091 0.000 0.943 102 S CB -0.412 62.737 63.200 -0.084 0.000 0.786 102 S HN 0.256 nan 8.310 nan 0.000 0.508 103 L N 1.983 123.101 121.223 -0.175 0.000 1.971 103 L HA 0.037 4.377 4.340 -0.000 0.000 0.215 103 L C -1.019 175.759 176.870 -0.154 0.000 1.072 103 L CA 0.874 55.575 54.840 -0.231 0.000 0.758 103 L CB -1.624 40.215 42.059 -0.368 0.000 0.889 103 L HN 0.409 nan 8.230 nan 0.000 0.433 104 P HA 0.225 nan 4.420 nan 0.000 0.281 104 P C -1.015 176.214 177.300 -0.118 0.000 1.249 104 P CA -0.254 62.779 63.100 -0.112 0.000 0.810 104 P CB 1.258 32.914 31.700 -0.072 0.000 1.008 105 A N 1.871 124.621 122.820 -0.117 0.000 2.354 105 A HA 0.300 4.620 4.320 -0.000 0.000 0.269 105 A C 0.776 178.326 177.584 -0.057 0.000 1.109 105 A CA -0.308 51.672 52.037 -0.095 0.000 0.800 105 A CB -0.000 18.942 19.000 -0.096 0.000 1.045 105 A HN 0.652 nan 8.150 nan 0.000 0.489 106 D N 0.432 120.809 120.400 -0.039 0.000 2.369 106 D HA 0.274 4.914 4.640 -0.000 0.000 0.211 106 D C -0.181 176.107 176.300 -0.020 0.000 1.077 106 D CA 0.078 54.062 54.000 -0.026 0.000 0.842 106 D CB 0.126 40.915 40.800 -0.017 0.000 0.947 106 D HN 0.259 nan 8.370 nan 0.000 0.509 107 L N 0.366 121.575 121.223 -0.023 0.000 2.513 107 L HA 0.488 4.828 4.340 -0.000 0.000 0.261 107 L C -1.774 175.079 176.870 -0.028 0.000 0.945 107 L CA -0.944 53.884 54.840 -0.019 0.000 0.848 107 L CB 2.409 44.463 42.059 -0.009 0.000 1.334 107 L HN -0.178 nan 8.230 nan 0.000 0.407 108 V N 5.465 125.364 119.914 -0.025 0.000 2.459 108 V HA 0.555 4.675 4.120 -0.000 0.000 0.295 108 V C -0.136 175.947 176.094 -0.018 0.000 1.029 108 V CA -0.419 61.866 62.300 -0.026 0.000 0.874 108 V CB 1.716 33.525 31.823 -0.023 0.000 0.985 108 V HN 0.583 nan 8.190 nan 0.000 0.438 109 I N 5.876 126.437 120.570 -0.014 0.000 2.355 109 I HA 0.565 4.735 4.170 -0.000 0.000 0.288 109 I C -0.611 175.511 176.117 0.007 0.000 0.999 109 I CA -0.237 61.062 61.300 -0.002 0.000 1.163 109 I CB 1.518 39.532 38.000 0.024 0.000 1.316 109 I HN 0.505 nan 8.210 nan 0.000 0.454 110 I N 5.016 125.579 120.570 -0.012 0.000 2.686 110 I HA 0.646 4.816 4.170 -0.000 0.000 0.295 110 I C -0.052 176.039 176.117 -0.042 0.000 1.114 110 I CA -0.445 60.852 61.300 -0.006 0.000 1.038 110 I CB 1.845 39.845 38.000 -0.001 0.000 1.238 110 I HN 0.649 nan 8.210 nan 0.000 0.420 111 A N 3.841 126.632 122.820 -0.048 0.000 2.366 111 A HA 0.333 4.653 4.320 -0.000 0.000 0.249 111 A C 1.203 178.724 177.584 -0.105 0.000 1.084 111 A CA 0.377 52.349 52.037 -0.107 0.000 0.794 111 A CB 0.489 19.413 19.000 -0.126 0.000 1.034 111 A HN 0.943 nan 8.150 nan 0.000 0.491 112 S N 0.465 116.060 115.700 -0.175 0.000 2.382 112 S HA 0.008 4.477 4.470 -0.000 0.000 0.228 112 S C 0.624 175.196 174.600 -0.048 0.000 1.027 112 S CA 1.576 59.693 58.200 -0.138 0.000 0.991 112 S CB -0.673 62.411 63.200 -0.193 0.000 0.823 112 S HN 1.410 nan 8.310 nan 0.000 0.469 113 H N -0.885 118.189 119.070 0.006 0.000 2.887 113 H HA 0.570 5.125 4.556 -0.000 0.000 0.290 113 H C -0.697 174.640 175.328 0.014 0.000 1.429 113 H CA -1.318 54.744 56.048 0.023 0.000 1.137 113 H CB 0.215 30.009 29.762 0.054 0.000 1.824 113 H HN 0.324 nan 8.280 nan 0.000 0.520 114 R N 0.479 121.143 120.500 0.273 0.000 2.594 114 R HA 0.261 4.601 4.340 -0.000 0.000 0.272 114 R C -2.013 174.429 176.300 0.237 0.000 1.074 114 R CA -1.313 54.892 56.100 0.176 0.000 1.105 114 R CB 0.112 30.490 30.300 0.130 0.000 1.008 114 R HN 0.404 nan 8.270 nan 0.000 0.472 115 P HA -0.149 nan 4.420 nan 0.000 0.221 115 P C -0.059 177.313 177.300 0.119 0.000 1.150 115 P CA 1.153 64.307 63.100 0.090 0.000 0.800 115 P CB 0.015 31.724 31.700 0.016 0.000 0.787 116 D N -1.149 119.310 120.400 0.099 0.000 2.339 116 D HA 0.039 4.679 4.640 -0.000 0.000 0.217 116 D C 0.432 176.760 176.300 0.046 0.000 1.050 116 D CA 0.142 54.181 54.000 0.065 0.000 0.856 116 D CB 0.145 40.977 40.800 0.052 0.000 0.922 116 D HN 0.159 nan 8.370 nan 0.000 0.518 117 I N 1.633 122.232 120.570 0.048 0.000 2.447 117 I HA 0.116 4.286 4.170 -0.000 0.000 0.287 117 I C 0.786 176.773 176.117 -0.217 0.000 1.023 117 I CA -0.271 61.007 61.300 -0.037 0.000 1.083 117 I CB 1.902 39.907 38.000 0.009 0.000 1.245 117 I HN -0.135 nan 8.210 nan 0.000 0.434 118 T N -0.847 113.585 114.554 -0.202 0.000 3.040 118 T HA 0.013 4.363 4.350 -0.000 0.000 0.266 118 T C 1.261 175.797 174.700 -0.273 0.000 1.005 118 T CA 0.187 62.132 62.100 -0.258 0.000 0.906 118 T CB 0.029 68.837 68.868 -0.100 0.000 1.082 118 T HN 0.474 nan 8.240 nan 0.000 0.531 119 T N 1.329 115.692 114.554 -0.318 0.000 2.759 119 T HA -0.026 4.324 4.350 -0.000 0.000 0.269 119 T C -0.220 174.147 174.700 -0.555 0.000 1.042 119 T CA 1.214 63.019 62.100 -0.492 0.000 1.140 119 T CB -0.482 67.904 68.868 -0.804 0.000 0.864 119 T HN 0.586 nan 8.240 nan 0.000 0.455 120 Y N 0.001 120.204 120.300 -0.161 0.000 2.328 120 Y HA 0.483 5.033 4.550 0.000 0.000 0.337 120 Y C 0.870 176.712 175.900 -0.096 0.000 0.966 120 Y CA -1.043 56.997 58.100 -0.100 0.000 1.136 120 Y CB 0.956 39.378 38.460 -0.065 0.000 1.170 120 Y HN -0.117 nan 8.280 nan 0.000 0.470 121 L N 2.564 123.855 121.223 0.112 0.000 2.201 121 L HA -0.023 4.317 4.340 -0.000 0.000 0.212 121 L C -0.028 176.990 176.870 0.246 0.000 1.105 121 L CA 1.180 56.110 54.840 0.151 0.000 0.775 121 L CB -0.034 42.082 42.059 0.095 0.000 0.913 121 L HN 0.463 nan 8.230 nan 0.000 0.440 122 L N -0.948 120.393 121.223 0.196 0.000 2.385 122 L HA 0.484 4.824 4.340 -0.000 0.000 0.273 122 L C 0.416 177.370 176.870 0.140 0.000 0.990 122 L CA -0.674 54.265 54.840 0.166 0.000 0.821 122 L CB 1.762 43.875 42.059 0.090 0.000 1.279 122 L HN -0.129 nan 8.230 nan 0.000 0.412 123 G N 0.723 109.607 108.800 0.141 0.000 2.634 123 G HA2 0.217 4.177 3.960 -0.000 0.000 0.255 123 G HA3 0.217 4.177 3.960 -0.000 0.000 0.255 123 G C 0.730 175.628 174.900 -0.004 0.000 1.205 123 G CA -0.288 44.846 45.100 0.057 0.000 0.884 123 G HN 0.661 nan 8.290 nan 0.000 0.549 124 S N 0.176 115.840 115.700 -0.061 0.000 2.382 124 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 124 S C 2.264 176.854 174.600 -0.016 0.000 1.027 124 S CA 1.006 59.171 58.200 -0.057 0.000 0.991 124 S CB -0.171 62.975 63.200 -0.089 0.000 0.823 124 S HN 0.613 nan 8.310 nan 0.000 0.469 125 N N 1.736 120.434 118.700 -0.004 0.000 2.207 125 N HA 0.070 4.810 4.740 -0.000 0.000 0.182 125 N C 1.978 177.500 175.510 0.019 0.000 1.020 125 N CA 1.110 54.164 53.050 0.008 0.000 0.858 125 N CB -0.542 37.953 38.487 0.013 0.000 0.991 125 N HN 0.378 nan 8.380 nan 0.000 0.427 126 A N 1.513 124.347 122.820 0.024 0.000 1.892 126 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 126 A C 2.413 180.013 177.584 0.027 0.000 1.188 126 A CA 2.161 54.212 52.037 0.023 0.000 0.631 126 A CB -0.858 18.157 19.000 0.026 0.000 0.822 126 A HN 0.333 nan 8.150 nan 0.000 0.447 127 A N -0.335 122.503 122.820 0.031 0.000 1.877 127 A HA 0.168 4.488 4.320 -0.000 0.000 0.216 127 A C 2.531 180.150 177.584 0.058 0.000 1.186 127 A CA 2.190 54.249 52.037 0.036 0.000 0.620 127 A CB -1.064 17.954 19.000 0.032 0.000 0.822 127 A HN 1.113 nan 8.150 nan 0.000 0.443 128 A N -0.673 122.187 122.820 0.068 0.000 1.902 128 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 128 A C 2.232 179.906 177.584 0.150 0.000 1.181 128 A CA 1.802 53.918 52.037 0.132 0.000 0.623 128 A CB -0.868 18.160 19.000 0.047 0.000 0.818 128 A HN 0.382 nan 8.150 nan 0.000 0.443 129 V N -0.418 119.540 119.914 0.073 0.000 2.358 129 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 129 V C 2.575 178.694 176.094 0.043 0.000 1.047 129 V CA 1.814 64.147 62.300 0.056 0.000 1.035 129 V CB -0.656 31.183 31.823 0.026 0.000 0.658 129 V HN 0.366 nan 8.190 nan 0.000 0.452 130 V N 0.175 120.105 119.914 0.027 0.000 2.332 130 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 130 V C 2.543 178.628 176.094 -0.015 0.000 1.055 130 V CA 2.594 64.896 62.300 0.003 0.000 1.038 130 V CB -0.775 31.047 31.823 -0.001 0.000 0.651 130 V HN 0.512 nan 8.190 nan 0.000 0.450 131 R N -1.198 119.292 120.500 -0.016 0.000 2.073 131 R HA -0.094 4.246 4.340 -0.000 0.000 0.229 131 R C 2.218 178.373 176.300 -0.241 0.000 1.120 131 R CA 1.327 57.348 56.100 -0.131 0.000 0.967 131 R CB -0.108 30.097 30.300 -0.158 0.000 0.862 131 R HN 0.602 nan 8.270 nan 0.000 0.436 132 H N -0.667 118.395 119.070 -0.013 0.000 2.648 132 H HA 0.270 4.826 4.556 -0.000 0.000 0.265 132 H C 0.228 175.545 175.328 -0.019 0.000 0.961 132 H CA 0.346 56.385 56.048 -0.015 0.000 1.185 132 H CB 0.513 30.266 29.762 -0.015 0.000 1.449 132 H HN 0.216 nan 8.280 nan 0.000 0.523 133 A N 1.225 124.081 122.820 0.060 0.000 2.466 133 A HA 0.021 4.341 4.320 -0.000 0.000 0.238 133 A C 1.058 178.645 177.584 0.005 0.000 1.074 133 A CA -0.087 51.965 52.037 0.026 0.000 0.774 133 A CB 0.526 19.530 19.000 0.006 0.000 1.015 133 A HN 0.384 nan 8.150 nan 0.000 0.498 134 E N -0.248 119.951 120.200 -0.002 0.000 2.442 134 E HA 0.023 4.372 4.350 -0.000 0.000 0.195 134 E C 0.564 177.154 176.600 -0.017 0.000 1.030 134 E CA 0.518 56.911 56.400 -0.010 0.000 0.869 134 E CB -0.046 29.647 29.700 -0.011 0.000 0.857 134 E HN 0.815 nan 8.360 nan 0.000 0.505 135 C N -1.290 117.999 119.300 -0.018 0.000 2.564 135 C HA 0.628 5.088 4.460 -0.000 0.000 0.381 135 C C 0.792 175.771 174.990 -0.018 0.000 1.297 135 C CA -1.177 57.829 59.018 -0.020 0.000 1.846 135 C CB 1.183 28.908 27.740 -0.026 0.000 2.198 135 C HN -0.064 nan 8.230 nan 0.000 0.507 136 S N 0.003 115.694 115.700 -0.016 0.000 2.568 136 S HA 0.480 4.950 4.470 -0.000 0.000 0.282 136 S C -0.301 174.290 174.600 -0.015 0.000 1.338 136 S CA -0.292 57.899 58.200 -0.014 0.000 1.045 136 S CB 0.484 63.678 63.200 -0.010 0.000 0.873 136 S HN 0.733 nan 8.310 nan 0.000 0.516 137 V N 3.306 123.212 119.914 -0.015 0.000 2.623 137 V HA 0.367 4.487 4.120 -0.000 0.000 0.304 137 V C -0.844 175.238 176.094 -0.020 0.000 1.054 137 V CA -0.725 61.565 62.300 -0.016 0.000 0.882 137 V CB 1.649 33.464 31.823 -0.015 0.000 1.002 137 V HN 0.683 nan 8.190 nan 0.000 0.424 138 L N 6.637 127.846 121.223 -0.024 0.000 2.264 138 L HA 0.595 4.935 4.340 -0.000 0.000 0.287 138 L C -0.345 176.485 176.870 -0.067 0.000 1.039 138 L CA 0.119 54.935 54.840 -0.040 0.000 0.829 138 L CB 1.376 43.417 42.059 -0.030 0.000 1.211 138 L HN 0.470 nan 8.230 nan 0.000 0.427 139 V N 6.394 126.263 119.914 -0.074 0.000 2.408 139 V HA 0.287 4.407 4.120 -0.000 0.000 0.267 139 V C 0.143 176.145 176.094 -0.152 0.000 1.047 139 V CA -0.490 61.756 62.300 -0.090 0.000 0.937 139 V CB 1.206 32.994 31.823 -0.058 0.000 0.999 139 V HN 0.501 nan 8.190 nan 0.000 0.472 140 V N 7.676 127.472 119.914 -0.196 0.000 2.439 140 V HA 0.641 4.761 4.120 -0.000 0.000 0.282 140 V C 0.319 176.279 176.094 -0.223 0.000 1.039 140 V CA -0.436 61.679 62.300 -0.308 0.000 0.913 140 V CB 1.330 32.946 31.823 -0.345 0.000 0.983 140 V HN 1.069 nan 8.190 nan 0.000 0.460 141 R N 0.000 120.385 120.500 -0.192 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.020 56.100 -0.134 0.000 0.921 141 R CB 0.000 30.227 30.300 -0.122 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535