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_B 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 0.000 174.602 174.600 0.004 0.000 1.055 -1 S CA 0.000 58.201 58.200 0.001 0.000 1.107 -1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 0 N N 1.189 119.890 118.700 0.002 0.000 2.428 0 N HA 0.292 5.032 4.740 0.000 0.000 0.181 0 N C 0.070 175.592 175.510 0.019 0.000 1.028 0 N CA 0.969 54.024 53.050 0.008 0.000 0.877 0 N CB 0.223 38.712 38.487 0.003 0.000 1.064 0 N HN 0.853 nan 8.380 nan 0.000 0.434 1 A N 0.745 123.572 122.820 0.012 0.000 2.311 1 A HA 0.625 4.945 4.320 0.000 0.000 0.306 1 A C -0.982 176.609 177.584 0.012 0.000 1.189 1 A CA -0.583 51.479 52.037 0.041 0.000 0.791 1 A CB 0.354 19.344 19.000 -0.017 0.000 1.172 1 A HN 0.238 nan 8.150 nan 0.000 0.481 2 I N 2.991 123.580 120.570 0.032 0.000 2.378 2 I HA 0.297 4.467 4.170 0.000 0.000 0.291 2 I C -0.692 175.395 176.117 -0.050 0.000 0.992 2 I CA -0.792 60.490 61.300 -0.029 0.000 1.154 2 I CB 1.751 39.720 38.000 -0.052 0.000 1.315 2 I HN 0.579 nan 8.210 nan 0.000 0.448 3 L N 8.616 129.793 121.223 -0.077 0.000 2.275 3 L HA 0.493 4.833 4.340 0.000 0.000 0.288 3 L C -0.585 176.224 176.870 -0.101 0.000 1.046 3 L CA -0.141 54.642 54.840 -0.096 0.000 0.805 3 L CB 1.403 43.395 42.059 -0.111 0.000 1.193 3 L HN 0.340 nan 8.230 nan 0.000 0.426 4 V N 7.051 126.883 119.914 -0.137 0.000 2.320 4 V HA 0.383 4.503 4.120 0.000 0.000 0.268 4 V C -2.282 173.839 176.094 0.044 0.000 1.021 4 V CA -1.287 60.957 62.300 -0.094 0.000 0.813 4 V CB 0.927 32.567 31.823 -0.304 0.000 1.054 4 V HN 0.698 nan 8.190 nan 0.000 0.444 5 P HA 0.395 nan 4.420 nan 0.000 0.281 5 P C -0.740 176.659 177.300 0.165 0.000 1.252 5 P CA -0.025 63.138 63.100 0.105 0.000 0.778 5 P CB 0.975 32.709 31.700 0.056 0.000 0.895 6 I N 2.500 123.196 120.570 0.209 0.000 2.466 6 I HA 0.229 4.399 4.170 0.000 0.000 0.289 6 I C -0.003 176.232 176.117 0.196 0.000 1.026 6 I CA -0.610 60.843 61.300 0.255 0.000 1.078 6 I CB 2.002 40.207 38.000 0.341 0.000 1.249 6 I HN 0.250 nan 8.210 nan 0.000 0.429 7 D N 6.689 127.196 120.400 0.179 0.000 2.365 7 D HA 0.210 4.850 4.640 0.000 0.000 0.237 7 D C 1.323 177.718 176.300 0.158 0.000 1.190 7 D CA -0.388 53.695 54.000 0.139 0.000 0.867 7 D CB 0.862 41.726 40.800 0.106 0.000 1.050 7 D HN 0.544 nan 8.370 nan 0.000 0.491 8 I N 1.315 121.962 120.570 0.128 0.000 2.916 8 I HA -0.121 4.049 4.170 0.000 0.000 0.267 8 I C 1.538 177.711 176.117 0.093 0.000 1.263 8 I CA 0.590 61.956 61.300 0.110 0.000 1.471 8 I CB -0.265 37.778 38.000 0.070 0.000 1.089 8 I HN 0.183 nan 8.210 nan 0.000 0.468 9 S N -0.279 115.474 115.700 0.089 0.000 2.527 9 S HA -0.040 4.430 4.470 0.000 0.000 0.222 9 S C 0.634 175.291 174.600 0.094 0.000 0.985 9 S CA -0.107 58.138 58.200 0.076 0.000 0.921 9 S CB -0.787 62.449 63.200 0.060 0.000 0.772 9 S HN 0.369 nan 8.310 nan 0.000 0.529 10 D N 3.238 123.715 120.400 0.128 0.000 2.999 10 D HA -0.004 4.636 4.640 0.000 0.000 0.276 10 D C 1.075 177.454 176.300 0.132 0.000 1.481 10 D CA 0.308 54.393 54.000 0.141 0.000 1.095 10 D CB 0.119 41.040 40.800 0.202 0.000 1.165 10 D HN 0.353 nan 8.370 nan 0.000 0.599 11 K N 1.744 122.200 120.400 0.094 0.000 2.066 11 K HA -0.238 4.082 4.320 0.000 0.000 0.221 11 K C 0.076 176.732 176.600 0.093 0.000 1.056 11 K CA 1.489 57.823 56.287 0.078 0.000 0.950 11 K CB 0.132 32.669 32.500 0.062 0.000 0.726 11 K HN 0.549 nan 8.250 nan 0.000 0.456 12 E N -0.094 120.167 120.200 0.102 0.000 2.166 12 E HA 0.150 4.500 4.350 0.000 0.000 0.275 12 E C -0.885 175.817 176.600 0.169 0.000 0.941 12 E CA -0.707 55.764 56.400 0.119 0.000 0.784 12 E CB 1.057 30.806 29.700 0.082 0.000 1.115 12 E HN -0.010 nan 8.360 nan 0.000 0.399 13 F N 1.925 121.901 119.950 0.043 0.000 2.471 13 F HA 0.078 4.605 4.527 0.000 0.000 0.353 13 F C 0.489 176.318 175.800 0.050 0.000 1.113 13 F CA -0.331 57.702 58.000 0.055 0.000 1.262 13 F CB 0.973 40.004 39.000 0.052 0.000 1.146 13 F HN 0.255 nan 8.300 nan 0.000 0.578 14 T N 6.173 120.277 114.554 -0.750 0.000 3.474 14 T HA -0.024 4.326 4.350 0.000 0.000 0.270 14 T C 1.476 175.754 174.700 -0.703 0.000 1.079 14 T CA -0.027 61.728 62.100 -0.574 0.000 1.110 14 T CB -0.249 68.365 68.868 -0.425 0.000 1.087 14 T HN 0.676 nan 8.240 nan 0.000 0.784 15 E N 3.007 123.047 120.200 -0.267 0.000 2.171 15 E HA -0.225 4.125 4.350 0.000 0.000 0.197 15 E C 1.873 178.446 176.600 -0.045 0.000 0.997 15 E CA 1.225 57.615 56.400 -0.016 0.000 0.810 15 E CB 0.067 29.806 29.700 0.064 0.000 0.738 15 E HN 0.372 nan 8.360 nan 0.000 0.467 16 R N 0.565 121.026 120.500 -0.065 0.000 2.193 16 R HA -0.079 4.261 4.340 0.000 0.000 0.229 16 R C 2.463 178.827 176.300 0.106 0.000 1.110 16 R CA 1.150 57.264 56.100 0.023 0.000 0.988 16 R CB -0.602 29.706 30.300 0.013 0.000 0.871 16 R HN 0.493 nan 8.270 nan 0.000 0.458 17 I N -2.809 117.770 120.570 0.015 0.000 2.676 17 I HA -0.086 4.084 4.170 0.000 0.000 0.259 17 I C 1.538 177.782 176.117 0.212 0.000 1.194 17 I CA 1.131 62.505 61.300 0.123 0.000 1.473 17 I CB -0.179 37.880 38.000 0.098 0.000 1.096 17 I HN -0.010 nan 8.210 nan 0.000 0.443 18 I N 2.169 122.768 120.570 0.049 0.000 2.127 18 I HA -0.298 3.872 4.170 0.000 0.000 0.241 18 I C 2.955 179.079 176.117 0.011 0.000 1.075 18 I CA 2.037 63.229 61.300 -0.180 0.000 1.334 18 I CB -0.477 37.281 38.000 -0.404 0.000 1.040 18 I HN 0.495 nan 8.210 nan 0.000 0.405 19 S N -0.267 115.433 115.700 0.001 0.000 2.383 19 S HA -0.214 4.256 4.470 0.000 0.000 0.227 19 S C 2.022 176.588 174.600 -0.056 0.000 1.026 19 S CA 1.025 59.195 58.200 -0.049 0.000 0.981 19 S CB -0.749 62.378 63.200 -0.121 0.000 0.818 19 S HN 0.457 nan 8.310 nan 0.000 0.472 20 H N 0.881 119.983 119.070 0.053 0.000 2.357 20 H HA 0.062 4.618 4.556 0.000 0.000 0.301 20 H C 2.418 177.802 175.328 0.093 0.000 1.082 20 H CA 1.609 57.693 56.048 0.060 0.000 1.342 20 H CB -0.380 29.408 29.762 0.045 0.000 1.389 20 H HN 0.322 nan 8.280 nan 0.000 0.511 21 V N 1.356 121.442 119.914 0.286 0.000 2.295 21 V HA -0.225 3.895 4.120 0.000 0.000 0.246 21 V C 2.222 178.438 176.094 0.203 0.000 1.049 21 V CA 1.752 64.206 62.300 0.258 0.000 1.024 21 V CB -0.432 31.648 31.823 0.429 0.000 0.648 21 V HN 0.411 nan 8.190 nan 0.000 0.447 22 E N -0.103 120.231 120.200 0.224 0.000 2.085 22 E HA -0.225 4.125 4.350 0.000 0.000 0.194 22 E C 2.436 179.086 176.600 0.084 0.000 0.994 22 E CA 1.613 58.106 56.400 0.155 0.000 0.801 22 E CB -0.281 29.494 29.700 0.124 0.000 0.743 22 E HN 0.514 nan 8.360 nan 0.000 0.453 23 S N 0.273 116.006 115.700 0.055 0.000 2.356 23 S HA -0.170 4.301 4.470 0.000 0.000 0.223 23 S C 1.860 176.484 174.600 0.039 0.000 1.032 23 S CA 1.008 59.223 58.200 0.025 0.000 1.005 23 S CB -0.075 63.115 63.200 -0.016 0.000 0.867 23 S HN 0.164 nan 8.310 nan 0.000 0.449 24 E N 1.118 121.354 120.200 0.060 0.000 2.110 24 E HA -0.040 4.310 4.350 0.000 0.000 0.193 24 E C 2.291 178.912 176.600 0.035 0.000 0.988 24 E CA 1.099 57.529 56.400 0.050 0.000 0.804 24 E CB -0.564 29.173 29.700 0.061 0.000 0.745 24 E HN 0.604 nan 8.360 nan 0.000 0.458 25 A N 1.212 124.056 122.820 0.040 0.000 1.968 25 A HA -0.104 4.216 4.320 0.000 0.000 0.217 25 A C 2.104 179.705 177.584 0.027 0.000 1.169 25 A CA 0.792 52.845 52.037 0.027 0.000 0.638 25 A CB -0.299 18.718 19.000 0.029 0.000 0.812 25 A HN 0.052 nan 8.150 nan 0.000 0.446 26 R N -0.574 119.945 120.500 0.033 0.000 2.235 26 R HA 0.064 4.404 4.340 0.000 0.000 0.213 26 R C 1.680 177.992 176.300 0.019 0.000 1.059 26 R CA 0.774 56.890 56.100 0.026 0.000 0.997 26 R CB -0.368 29.947 30.300 0.026 0.000 0.884 26 R HN 0.588 nan 8.270 nan 0.000 0.462 27 I N 0.719 121.300 120.570 0.019 0.000 2.179 27 I HA -0.262 3.908 4.170 0.000 0.000 0.242 27 I C 0.749 176.873 176.117 0.013 0.000 1.088 27 I CA 1.499 62.808 61.300 0.015 0.000 1.357 27 I CB -0.009 38.001 38.000 0.016 0.000 1.051 27 I HN 0.087 nan 8.210 nan 0.000 0.409 28 D N -0.236 120.172 120.400 0.013 0.000 2.599 28 D HA 0.042 4.682 4.640 0.000 0.000 0.249 28 D C -0.503 175.805 176.300 0.014 0.000 1.313 28 D CA -0.018 53.989 54.000 0.012 0.000 0.815 28 D CB 0.194 41.000 40.800 0.010 0.000 1.077 28 D HN 0.093 nan 8.370 nan 0.000 0.492 29 D N 1.925 122.335 120.400 0.016 0.000 3.091 29 D HA -0.198 4.442 4.640 0.000 0.000 0.215 29 D C -0.172 176.138 176.300 0.017 0.000 1.214 29 D CA 0.331 54.341 54.000 0.017 0.000 0.870 29 D CB -0.610 40.200 40.800 0.017 0.000 0.874 29 D HN 0.333 nan 8.370 nan 0.000 0.393 30 A N 3.049 125.877 122.820 0.014 0.000 2.287 30 A HA 0.480 4.800 4.320 0.000 0.000 0.273 30 A C 0.493 178.085 177.584 0.014 0.000 1.091 30 A CA -0.475 51.570 52.037 0.014 0.000 0.817 30 A CB 0.604 19.608 19.000 0.006 0.000 1.069 30 A HN 0.289 nan 8.150 nan 0.000 0.492 31 E N 0.530 120.750 120.200 0.033 0.000 2.316 31 E HA 0.331 4.681 4.350 0.000 0.000 0.275 31 E C -0.929 175.651 176.600 -0.033 0.000 1.029 31 E CA -0.116 56.304 56.400 0.033 0.000 0.871 31 E CB 1.230 30.973 29.700 0.072 0.000 1.022 31 E HN 0.247 nan 8.360 nan 0.000 0.418 32 V N 4.888 124.710 119.914 -0.153 0.000 2.357 32 V HA 0.127 4.247 4.120 0.000 0.000 0.284 32 V C -0.053 175.748 176.094 -0.488 0.000 1.018 32 V CA -0.638 61.471 62.300 -0.317 0.000 0.841 32 V CB 0.785 32.366 31.823 -0.404 0.000 0.991 32 V HN 0.535 nan 8.190 nan 0.000 0.437 33 H N 5.160 124.046 119.070 -0.307 0.000 2.661 33 H HA 0.365 4.921 4.556 0.000 0.000 0.290 33 H C -0.750 174.430 175.328 -0.247 0.000 1.082 33 H CA -0.304 55.659 56.048 -0.142 0.000 1.234 33 H CB 0.871 30.579 29.762 -0.090 0.000 1.387 33 H HN 0.452 nan 8.280 nan 0.000 0.476 34 F N 3.065 122.973 119.950 -0.069 0.000 2.427 34 F HA 0.141 4.669 4.527 0.000 0.000 0.352 34 F C 0.328 176.218 175.800 0.151 0.000 1.100 34 F CA -0.542 57.438 58.000 -0.033 0.000 1.191 34 F CB 0.730 39.651 39.000 -0.133 0.000 1.128 34 F HN 0.325 nan 8.300 nan 0.000 0.533 35 L N 3.034 124.429 121.223 0.288 0.000 2.385 35 L HA 0.624 4.964 4.340 0.000 0.000 0.273 35 L C -0.618 176.373 176.870 0.201 0.000 0.990 35 L CA -0.019 54.958 54.840 0.228 0.000 0.821 35 L CB 2.136 44.251 42.059 0.092 0.000 1.279 35 L HN 0.558 nan 8.230 nan 0.000 0.412 36 T N 3.985 118.651 114.554 0.187 0.000 2.863 36 T HA 0.748 5.099 4.350 0.000 0.000 0.285 36 T C -1.392 173.372 174.700 0.106 0.000 1.009 36 T CA -0.387 61.797 62.100 0.140 0.000 0.989 36 T CB 1.202 70.151 68.868 0.135 0.000 1.004 36 T HN 0.405 nan 8.240 nan 0.000 0.455 37 V N 6.857 126.820 119.914 0.082 0.000 2.384 37 V HA 0.547 4.667 4.120 0.000 0.000 0.287 37 V C 0.362 176.486 176.094 0.051 0.000 1.020 37 V CA -0.850 61.486 62.300 0.059 0.000 0.850 37 V CB 0.910 32.759 31.823 0.043 0.000 0.987 37 V HN 0.829 nan 8.190 nan 0.000 0.436 38 I N 3.236 123.833 120.570 0.044 0.000 2.947 38 I HA 0.766 4.936 4.170 0.000 0.000 0.314 38 I C -2.475 173.658 176.117 0.027 0.000 1.028 38 I CA -2.760 58.561 61.300 0.036 0.000 1.077 38 I CB 2.314 40.336 38.000 0.036 0.000 1.274 38 I HN 0.357 nan 8.210 nan 0.000 0.485 39 P HA 0.187 nan 4.420 nan 0.000 0.279 39 P C -0.658 176.651 177.300 0.014 0.000 1.239 39 P CA -0.067 63.043 63.100 0.016 0.000 0.789 39 P CB 1.646 33.355 31.700 0.014 0.000 0.933 60 E N 1.146 121.348 120.200 0.004 0.000 2.072 60 E HA -0.035 4.316 4.350 0.000 0.000 0.191 60 E C 2.056 178.657 176.600 0.002 0.000 0.985 60 E CA 0.721 57.122 56.400 0.001 0.000 0.801 60 E CB 0.080 29.780 29.700 0.000 0.000 0.750 60 E HN 0.153 nan 8.360 nan 0.000 0.452 61 L N 0.376 121.602 121.223 0.006 0.000 2.083 61 L HA -0.159 4.182 4.340 0.000 0.000 0.209 61 L C 2.738 179.615 176.870 0.011 0.000 1.083 61 L CA 1.173 56.018 54.840 0.008 0.000 0.752 61 L CB -0.220 41.846 42.059 0.012 0.000 0.899 61 L HN 0.088 nan 8.230 nan 0.000 0.433 62 R N -0.360 120.149 120.500 0.014 0.000 2.073 62 R HA -0.227 4.113 4.340 0.000 0.000 0.234 62 R C 2.206 178.513 176.300 0.011 0.000 1.134 62 R CA 1.718 57.829 56.100 0.020 0.000 0.952 62 R CB -0.333 29.981 30.300 0.024 0.000 0.850 62 R HN 0.382 nan 8.270 nan 0.000 0.433 63 E N -0.130 120.071 120.200 0.002 0.000 2.058 63 E HA -0.160 4.190 4.350 0.000 0.000 0.194 63 E C 2.052 178.640 176.600 -0.020 0.000 0.997 63 E CA 1.425 57.818 56.400 -0.011 0.000 0.801 63 E CB -0.194 29.499 29.700 -0.012 0.000 0.746 63 E HN 0.438 nan 8.360 nan 0.000 0.450 64 G N -0.237 108.555 108.800 -0.014 0.000 2.418 64 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 64 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 64 G C 1.717 176.606 174.900 -0.018 0.000 1.158 64 G CA 0.872 45.961 45.100 -0.018 0.000 0.771 64 G HN 0.243 nan 8.290 nan 0.000 0.545 65 S N 0.108 115.806 115.700 -0.003 0.000 2.368 65 S HA -0.103 4.368 4.470 0.000 0.000 0.225 65 S C 2.082 176.681 174.600 -0.002 0.000 1.030 65 S CA 1.368 59.574 58.200 0.009 0.000 0.999 65 S CB -0.233 62.985 63.200 0.030 0.000 0.844 65 S HN 0.631 nan 8.310 nan 0.000 0.459 66 E N 0.655 120.849 120.200 -0.010 0.000 2.058 66 E HA -0.163 4.187 4.350 0.000 0.000 0.194 66 E C 1.865 178.390 176.600 -0.126 0.000 0.997 66 E CA 1.548 57.924 56.400 -0.041 0.000 0.801 66 E CB -0.146 29.532 29.700 -0.036 0.000 0.746 66 E HN 0.437 nan 8.360 nan 0.000 0.450 67 T N 0.932 115.421 114.554 -0.109 0.000 2.684 67 T HA -0.202 4.148 4.350 0.000 0.000 0.267 67 T C 1.848 176.467 174.700 -0.136 0.000 1.036 67 T CA 1.578 63.598 62.100 -0.134 0.000 1.148 67 T CB -0.214 68.600 68.868 -0.091 0.000 0.863 67 T HN 0.281 nan 8.240 nan 0.000 0.436 68 Q N -0.023 119.724 119.800 -0.089 0.000 2.119 68 Q HA 0.000 4.340 4.340 0.000 0.000 0.201 68 Q C 2.340 178.282 176.000 -0.096 0.000 0.972 68 Q CA 0.856 56.613 55.803 -0.076 0.000 0.847 68 Q CB -0.290 28.427 28.738 -0.034 0.000 0.903 68 Q HN 0.314 nan 8.270 nan 0.000 0.433 69 L N 1.218 122.391 121.223 -0.084 0.000 2.056 69 L HA -0.167 4.174 4.340 0.000 0.000 0.207 69 L C 1.783 178.527 176.870 -0.210 0.000 1.078 69 L CA 1.834 56.636 54.840 -0.064 0.000 0.749 69 L CB -0.153 41.947 42.059 0.068 0.000 0.901 69 L HN -0.027 nan 8.230 nan 0.000 0.433 70 K N -0.811 119.352 120.400 -0.395 0.000 2.097 70 K HA -0.118 4.202 4.320 0.000 0.000 0.205 70 K C 1.963 178.365 176.600 -0.330 0.000 1.050 70 K CA 1.090 57.008 56.287 -0.614 0.000 0.938 70 K CB -0.072 31.988 32.500 -0.732 0.000 0.718 70 K HN 0.281 nan 8.250 nan 0.000 0.442 71 E N 0.980 121.041 120.200 -0.232 0.000 2.077 71 E HA -0.143 4.208 4.350 0.000 0.000 0.193 71 E C 2.023 178.525 176.600 -0.164 0.000 0.989 71 E CA 1.000 57.300 56.400 -0.165 0.000 0.800 71 E CB -0.165 29.458 29.700 -0.128 0.000 0.746 71 E HN 0.335 nan 8.360 nan 0.000 0.452 72 I N 1.107 121.561 120.570 -0.193 0.000 2.226 72 I HA -0.255 3.915 4.170 0.000 0.000 0.245 72 I C 2.376 178.408 176.117 -0.143 0.000 1.100 72 I CA 1.146 62.301 61.300 -0.240 0.000 1.374 72 I CB -0.302 37.534 38.000 -0.273 0.000 1.057 72 I HN -0.012 nan 8.210 nan 0.000 0.413 73 A N 0.598 123.263 122.820 -0.258 0.000 2.070 73 A HA -0.190 4.130 4.320 0.000 0.000 0.220 73 A C 2.181 179.788 177.584 0.038 0.000 1.159 73 A CA 1.307 53.127 52.037 -0.363 0.000 0.656 73 A CB -0.453 18.198 19.000 -0.581 0.000 0.800 73 A HN 0.368 nan 8.150 nan 0.000 0.453 74 K N -0.000 120.397 120.400 -0.005 0.000 2.362 74 K HA -0.093 4.227 4.320 0.000 0.000 0.200 74 K C 1.420 178.062 176.600 0.070 0.000 1.046 74 K CA 1.203 57.507 56.287 0.027 0.000 0.952 74 K CB -0.086 32.395 32.500 -0.032 0.000 0.753 74 K HN 0.472 nan 8.250 nan 0.000 0.466 75 K N 0.103 120.557 120.400 0.089 0.000 2.439 75 K HA 0.008 4.328 4.320 0.000 0.000 0.197 75 K C 0.012 176.601 176.600 -0.018 0.000 1.041 75 K CA 0.484 56.761 56.287 -0.017 0.000 0.970 75 K CB 0.094 32.491 32.500 -0.172 0.000 0.773 75 K HN 0.001 nan 8.250 nan 0.000 0.479 76 F N 0.490 120.464 119.950 0.041 0.000 2.408 76 F HA 0.130 4.658 4.527 0.000 0.000 0.344 76 F C 0.785 176.637 175.800 0.086 0.000 1.112 76 F CA -0.960 57.106 58.000 0.110 0.000 1.096 76 F CB 1.675 40.806 39.000 0.217 0.000 1.129 76 F HN -0.252 nan 8.300 nan 0.000 0.486 77 S N 5.615 121.447 115.700 0.221 0.000 3.483 77 S HA 0.547 5.018 4.470 0.000 0.000 0.274 77 S C -0.557 174.135 174.600 0.154 0.000 1.289 77 S CA -0.252 58.033 58.200 0.142 0.000 0.938 77 S CB -1.084 62.164 63.200 0.080 0.000 1.453 77 S HN 0.472 nan 8.310 nan 0.000 0.494 78 I N 4.290 124.958 120.570 0.163 0.000 2.686 78 I HA 0.396 4.567 4.170 0.000 0.000 0.295 78 I C -2.317 173.850 176.117 0.084 0.000 1.114 78 I CA -2.602 58.775 61.300 0.127 0.000 1.038 78 I CB 2.264 40.358 38.000 0.158 0.000 1.238 78 I HN 0.319 nan 8.210 nan 0.000 0.420 79 P HA 0.081 nan 4.420 nan 0.000 0.266 79 P C 0.419 177.728 177.300 0.015 0.000 1.195 79 P CA -0.187 62.931 63.100 0.029 0.000 0.768 79 P CB 0.666 32.375 31.700 0.015 0.000 0.838 80 E N 1.343 121.552 120.200 0.015 0.000 2.118 80 E HA -0.183 4.167 4.350 0.000 0.000 0.195 80 E C 0.854 177.429 176.600 -0.042 0.000 0.992 80 E CA 1.433 57.838 56.400 0.009 0.000 0.804 80 E CB -0.271 29.436 29.700 0.011 0.000 0.741 80 E HN 0.498 nan 8.360 nan 0.000 0.458 81 D N 0.119 120.491 120.400 -0.047 0.000 2.363 81 D HA -0.023 4.617 4.640 0.000 0.000 0.220 81 D C 0.784 177.001 176.300 -0.140 0.000 0.994 81 D CA 0.451 54.404 54.000 -0.078 0.000 0.890 81 D CB 0.295 41.077 40.800 -0.030 0.000 0.906 81 D HN -0.037 nan 8.370 nan 0.000 0.530 85 F N 1.095 121.050 119.950 0.008 0.000 2.507 85 F HA 0.424 4.952 4.527 0.000 0.000 0.325 85 F C 0.042 175.742 175.800 -0.167 0.000 1.116 85 F CA -0.391 57.629 58.000 0.033 0.000 0.930 85 F CB 1.654 40.658 39.000 0.006 0.000 1.146 85 F HN 0.405 nan 8.300 nan 0.000 0.447 86 H N 0.876 120.107 119.070 0.268 0.000 2.679 86 H HA 0.732 5.289 4.556 0.000 0.000 0.360 86 H C -1.241 174.180 175.328 0.154 0.000 1.105 86 H CA -0.895 55.260 56.048 0.178 0.000 1.196 86 H CB 2.127 31.970 29.762 0.134 0.000 1.636 86 H HN 0.350 nan 8.280 nan 0.000 0.531 87 V N 2.044 122.092 119.914 0.222 0.000 2.540 87 V HA 0.819 4.939 4.120 0.000 0.000 0.302 87 V C -0.252 175.913 176.094 0.118 0.000 1.035 87 V CA -0.582 61.807 62.300 0.149 0.000 0.873 87 V CB 1.440 33.326 31.823 0.104 0.000 0.992 87 V HN 0.965 nan 8.190 nan 0.000 0.428 88 A N 4.061 126.937 122.820 0.093 0.000 2.435 88 A HA 1.009 5.329 4.320 0.000 0.000 0.296 88 A C -0.853 176.760 177.584 0.048 0.000 1.147 88 A CA -0.692 51.384 52.037 0.065 0.000 0.775 88 A CB 1.767 20.799 19.000 0.053 0.000 1.340 88 A HN 0.778 nan 8.150 nan 0.000 0.427 89 E N 0.319 120.539 120.200 0.034 0.000 2.248 89 E HA 0.662 5.012 4.350 0.000 0.000 0.267 89 E C 0.116 176.726 176.600 0.017 0.000 0.877 89 E CA -0.306 56.110 56.400 0.026 0.000 0.759 89 E CB 1.639 31.352 29.700 0.023 0.000 1.182 89 E HN 1.954 nan 8.360 nan 0.000 0.418 90 G N 1.725 110.534 108.800 0.014 0.000 2.250 90 G HA2 -0.163 3.797 3.960 0.000 0.000 0.189 90 G HA3 -0.163 3.797 3.960 0.000 0.000 0.189 90 G C -0.787 174.116 174.900 0.004 0.000 1.298 90 G CA -0.307 44.797 45.100 0.007 0.000 1.246 90 G HN 0.738 nan 8.290 nan 0.000 0.513 91 S N 1.904 117.601 115.700 -0.004 0.000 2.488 91 S HA 0.528 4.998 4.470 0.000 0.000 0.278 91 S C -0.558 174.039 174.600 -0.005 0.000 1.259 91 S CA -0.056 58.138 58.200 -0.009 0.000 1.061 91 S CB 1.253 64.441 63.200 -0.020 0.000 0.910 91 S HN 0.301 nan 8.310 nan 0.000 0.491 92 P HA -0.163 nan 4.420 nan 0.000 0.215 92 P C 1.258 178.557 177.300 -0.003 0.000 1.157 92 P CA 1.503 64.608 63.100 0.007 0.000 0.868 92 P CB 0.007 31.716 31.700 0.015 0.000 0.788 93 K N -0.649 119.744 120.400 -0.012 0.000 2.103 93 K HA -0.177 4.143 4.320 0.000 0.000 0.207 93 K C 1.411 177.993 176.600 -0.031 0.000 1.048 93 K CA 1.873 58.148 56.287 -0.019 0.000 0.930 93 K CB -1.036 31.447 32.500 -0.028 0.000 0.716 93 K HN 0.025 nan 8.250 nan 0.000 0.444 94 D N 1.112 121.490 120.400 -0.037 0.000 2.117 94 D HA -0.096 4.544 4.640 0.000 0.000 0.197 94 D C 1.843 178.125 176.300 -0.031 0.000 0.987 94 D CA 1.083 55.057 54.000 -0.042 0.000 0.829 94 D CB 0.005 40.782 40.800 -0.039 0.000 0.961 94 D HN 0.167 nan 8.370 nan 0.000 0.460 95 K N 0.479 120.867 120.400 -0.020 0.000 2.103 95 K HA 0.042 4.363 4.320 0.000 0.000 0.204 95 K C 2.366 178.950 176.600 -0.027 0.000 1.052 95 K CA 0.173 56.450 56.287 -0.017 0.000 0.945 95 K CB -0.353 32.147 32.500 -0.001 0.000 0.722 95 K HN 0.273 nan 8.250 nan 0.000 0.443 96 I N 1.092 121.649 120.570 -0.022 0.000 2.127 96 I HA -0.297 3.873 4.170 0.000 0.000 0.241 96 I C 2.255 178.347 176.117 -0.043 0.000 1.075 96 I CA 1.248 62.530 61.300 -0.030 0.000 1.334 96 I CB -0.357 37.635 38.000 -0.013 0.000 1.040 96 I HN 0.002 nan 8.210 nan 0.000 0.405 97 L N 0.347 121.551 121.223 -0.032 0.000 2.083 97 L HA -0.178 4.162 4.340 0.000 0.000 0.209 97 L C 2.798 179.642 176.870 -0.043 0.000 1.083 97 L CA 1.197 56.019 54.840 -0.030 0.000 0.752 97 L CB -0.708 41.340 42.059 -0.017 0.000 0.899 97 L HN 0.247 nan 8.230 nan 0.000 0.433 98 A N -0.125 122.668 122.820 -0.045 0.000 1.898 98 A HA -0.200 4.120 4.320 0.000 0.000 0.216 98 A C 2.196 179.738 177.584 -0.070 0.000 1.181 98 A CA 1.558 53.566 52.037 -0.048 0.000 0.620 98 A CB -0.588 18.389 19.000 -0.038 0.000 0.819 98 A HN 0.308 nan 8.150 nan 0.000 0.442 99 L N -0.372 120.796 121.223 -0.091 0.000 2.109 99 L HA 0.065 4.405 4.340 0.000 0.000 0.207 99 L C 2.658 179.426 176.870 -0.170 0.000 1.086 99 L CA 1.903 56.652 54.840 -0.151 0.000 0.760 99 L CB -0.813 41.124 42.059 -0.204 0.000 0.910 99 L HN 0.333 nan 8.230 nan 0.000 0.437 100 A N -0.579 122.163 122.820 -0.131 0.000 1.940 100 A HA -0.292 4.028 4.320 0.000 0.000 0.219 100 A C 2.463 179.986 177.584 -0.102 0.000 1.176 100 A CA 2.132 54.098 52.037 -0.118 0.000 0.631 100 A CB -0.581 18.372 19.000 -0.078 0.000 0.814 100 A HN 0.504 nan 8.150 nan 0.000 0.446 101 K N -0.042 120.310 120.400 -0.081 0.000 2.116 101 K HA -0.096 4.224 4.320 0.000 0.000 0.203 101 K C 2.227 178.782 176.600 -0.076 0.000 1.052 101 K CA 1.531 57.779 56.287 -0.065 0.000 0.952 101 K CB -0.132 32.340 32.500 -0.046 0.000 0.729 101 K HN 0.604 nan 8.250 nan 0.000 0.446 102 S N 0.301 115.946 115.700 -0.090 0.000 2.446 102 S HA -0.013 4.457 4.470 0.000 0.000 0.225 102 S C 1.990 176.522 174.600 -0.113 0.000 1.016 102 S CA 0.173 58.321 58.200 -0.085 0.000 0.943 102 S CB -0.332 62.824 63.200 -0.073 0.000 0.786 102 S HN 0.241 nan 8.310 nan 0.000 0.508 103 L N 1.882 123.003 121.223 -0.170 0.000 1.971 103 L HA 0.056 4.396 4.340 0.000 0.000 0.215 103 L C -1.088 175.687 176.870 -0.158 0.000 1.072 103 L CA 0.866 55.568 54.840 -0.229 0.000 0.758 103 L CB -1.520 40.308 42.059 -0.385 0.000 0.889 103 L HN 0.400 nan 8.230 nan 0.000 0.433 104 P HA 0.256 nan 4.420 nan 0.000 0.284 104 P C -1.071 176.146 177.300 -0.138 0.000 1.258 104 P CA -0.324 62.702 63.100 -0.124 0.000 0.824 104 P CB 1.270 32.922 31.700 -0.080 0.000 1.038 105 A N 1.686 124.424 122.820 -0.137 0.000 2.340 105 A HA 0.338 4.658 4.320 0.000 0.000 0.268 105 A C 0.693 178.233 177.584 -0.073 0.000 1.100 105 A CA -0.284 51.682 52.037 -0.118 0.000 0.803 105 A CB 0.006 18.935 19.000 -0.118 0.000 1.043 105 A HN 0.656 nan 8.150 nan 0.000 0.488 106 D N 0.150 120.517 120.400 -0.054 0.000 2.398 106 D HA 0.299 4.940 4.640 0.000 0.000 0.210 106 D C -0.267 176.015 176.300 -0.030 0.000 1.094 106 D CA 0.046 54.024 54.000 -0.037 0.000 0.839 106 D CB 0.149 40.932 40.800 -0.027 0.000 0.963 106 D HN 0.254 nan 8.370 nan 0.000 0.506 107 L N 0.356 121.559 121.223 -0.034 0.000 2.549 107 L HA 0.467 4.808 4.340 0.000 0.000 0.259 107 L C -1.837 175.010 176.870 -0.038 0.000 0.934 107 L CA -0.875 53.948 54.840 -0.028 0.000 0.865 107 L CB 2.374 44.423 42.059 -0.016 0.000 1.352 107 L HN -0.173 nan 8.230 nan 0.000 0.410 108 V N 5.601 125.495 119.914 -0.034 0.000 2.459 108 V HA 0.554 4.674 4.120 0.000 0.000 0.295 108 V C -0.103 175.976 176.094 -0.025 0.000 1.029 108 V CA -0.400 61.878 62.300 -0.035 0.000 0.874 108 V CB 1.637 33.441 31.823 -0.032 0.000 0.985 108 V HN 0.581 nan 8.190 nan 0.000 0.438 109 I N 6.019 126.576 120.570 -0.021 0.000 2.355 109 I HA 0.575 4.745 4.170 0.000 0.000 0.288 109 I C -0.549 175.568 176.117 -0.001 0.000 0.999 109 I CA -0.250 61.045 61.300 -0.009 0.000 1.163 109 I CB 1.532 39.544 38.000 0.021 0.000 1.316 109 I HN 0.509 nan 8.210 nan 0.000 0.454 110 I N 4.892 125.450 120.570 -0.021 0.000 2.686 110 I HA 0.658 4.828 4.170 0.000 0.000 0.295 110 I C -0.117 175.966 176.117 -0.056 0.000 1.114 110 I CA -0.467 60.822 61.300 -0.019 0.000 1.038 110 I CB 1.849 39.841 38.000 -0.012 0.000 1.238 110 I HN 0.663 nan 8.210 nan 0.000 0.420 111 A N 3.808 126.589 122.820 -0.065 0.000 2.351 111 A HA 0.349 4.670 4.320 0.000 0.000 0.257 111 A C 1.182 178.694 177.584 -0.121 0.000 1.087 111 A CA 0.355 52.318 52.037 -0.123 0.000 0.798 111 A CB 0.538 19.447 19.000 -0.152 0.000 1.033 111 A HN 0.941 nan 8.150 nan 0.000 0.488 112 S N 0.568 116.151 115.700 -0.194 0.000 2.382 112 S HA -0.006 4.465 4.470 0.000 0.000 0.228 112 S C 0.625 175.176 174.600 -0.082 0.000 1.027 112 S CA 1.586 59.689 58.200 -0.161 0.000 0.991 112 S CB -0.670 62.402 63.200 -0.212 0.000 0.823 112 S HN 1.396 nan 8.310 nan 0.000 0.469 113 H N -0.878 118.192 119.070 -0.001 0.000 2.887 113 H HA 0.559 5.116 4.556 0.000 0.000 0.290 113 H C -0.616 174.716 175.328 0.006 0.000 1.429 113 H CA -1.245 54.812 56.048 0.016 0.000 1.137 113 H CB 0.234 30.026 29.762 0.049 0.000 1.824 113 H HN 0.332 nan 8.280 nan 0.000 0.520 114 R N 0.983 121.639 120.500 0.261 0.000 2.679 114 R HA 0.160 4.500 4.340 0.000 0.000 0.268 114 R C -1.829 174.615 176.300 0.239 0.000 1.044 114 R CA -0.935 55.267 56.100 0.170 0.000 1.105 114 R CB 0.042 30.417 30.300 0.125 0.000 0.989 114 R HN 0.438 nan 8.270 nan 0.000 0.447 115 P HA -0.197 nan 4.420 nan 0.000 0.218 115 P C 0.041 177.415 177.300 0.123 0.000 1.148 115 P CA 1.406 64.562 63.100 0.094 0.000 0.822 115 P CB -0.023 31.695 31.700 0.030 0.000 0.784 116 D N -1.309 119.150 120.400 0.098 0.000 2.340 116 D HA 0.023 4.663 4.640 0.000 0.000 0.220 116 D C 0.513 176.838 176.300 0.043 0.000 1.039 116 D CA 0.240 54.279 54.000 0.065 0.000 0.866 116 D CB 0.007 40.839 40.800 0.052 0.000 0.913 116 D HN 0.147 nan 8.370 nan 0.000 0.523 117 I N 1.652 122.244 120.570 0.037 0.000 2.418 117 I HA 0.134 4.304 4.170 0.000 0.000 0.287 117 I C 0.950 176.924 176.117 -0.238 0.000 1.008 117 I CA -0.449 60.824 61.300 -0.046 0.000 1.104 117 I CB 1.588 39.592 38.000 0.006 0.000 1.264 117 I HN -0.147 nan 8.210 nan 0.000 0.438 118 T N -0.931 113.498 114.554 -0.209 0.000 3.044 118 T HA 0.017 4.367 4.350 0.000 0.000 0.260 118 T C 1.298 175.836 174.700 -0.271 0.000 1.019 118 T CA 0.181 62.121 62.100 -0.267 0.000 0.921 118 T CB 0.001 68.804 68.868 -0.109 0.000 1.053 118 T HN 0.456 nan 8.240 nan 0.000 0.533 119 T N 1.424 115.797 114.554 -0.301 0.000 2.759 119 T HA -0.022 4.328 4.350 0.000 0.000 0.269 119 T C -0.219 174.135 174.700 -0.577 0.000 1.042 119 T CA 1.190 63.001 62.100 -0.481 0.000 1.140 119 T CB -0.458 67.958 68.868 -0.755 0.000 0.864 119 T HN 0.571 nan 8.240 nan 0.000 0.455 120 Y N 0.177 120.388 120.300 -0.148 0.000 2.328 120 Y HA 0.464 5.015 4.550 0.000 0.000 0.337 120 Y C 0.913 176.767 175.900 -0.077 0.000 0.966 120 Y CA -0.992 57.056 58.100 -0.087 0.000 1.136 120 Y CB 0.823 39.251 38.460 -0.054 0.000 1.170 120 Y HN -0.099 nan 8.280 nan 0.000 0.470 121 L N 2.576 123.871 121.223 0.119 0.000 2.141 121 L HA -0.048 4.292 4.340 0.000 0.000 0.209 121 L C 0.005 177.027 176.870 0.252 0.000 1.094 121 L CA 1.222 56.158 54.840 0.160 0.000 0.763 121 L CB -0.065 42.052 42.059 0.097 0.000 0.908 121 L HN 0.468 nan 8.230 nan 0.000 0.437 122 L N -1.040 120.304 121.223 0.203 0.000 2.385 122 L HA 0.486 4.826 4.340 0.000 0.000 0.273 122 L C 0.420 177.379 176.870 0.148 0.000 0.990 122 L CA -0.683 54.258 54.840 0.167 0.000 0.821 122 L CB 1.763 43.875 42.059 0.089 0.000 1.279 122 L HN -0.131 nan 8.230 nan 0.000 0.412 123 G N 0.237 109.121 108.800 0.140 0.000 2.634 123 G HA2 0.230 4.191 3.960 0.000 0.000 0.255 123 G HA3 0.230 4.191 3.960 0.000 0.000 0.255 123 G C 0.987 175.884 174.900 -0.006 0.000 1.205 123 G CA 0.230 45.362 45.100 0.054 0.000 0.884 123 G HN 0.756 nan 8.290 nan 0.000 0.549 124 S N -0.186 115.475 115.700 -0.065 0.000 2.383 124 S HA -0.163 4.307 4.470 0.000 0.000 0.227 124 S C 1.798 176.387 174.600 -0.018 0.000 1.026 124 S CA 1.493 59.659 58.200 -0.058 0.000 0.981 124 S CB -0.410 62.735 63.200 -0.091 0.000 0.818 124 S HN 0.643 nan 8.310 nan 0.000 0.472 125 N N 2.508 121.202 118.700 -0.010 0.000 2.171 125 N HA 0.189 4.929 4.740 0.000 0.000 0.184 125 N C 2.045 177.563 175.510 0.014 0.000 1.021 125 N CA 1.027 54.079 53.050 0.002 0.000 0.854 125 N CB -0.514 37.977 38.487 0.006 0.000 0.994 125 N HN 0.536 nan 8.380 nan 0.000 0.426 126 A N 1.163 123.993 122.820 0.017 0.000 1.883 126 A HA -0.091 4.229 4.320 0.000 0.000 0.217 126 A C 2.317 179.914 177.584 0.022 0.000 1.186 126 A CA 1.907 53.953 52.037 0.016 0.000 0.624 126 A CB -1.125 17.885 19.000 0.016 0.000 0.822 126 A HN 0.341 nan 8.150 nan 0.000 0.444 127 A N -0.305 122.532 122.820 0.028 0.000 1.877 127 A HA 0.150 4.470 4.320 0.000 0.000 0.216 127 A C 2.524 180.141 177.584 0.055 0.000 1.186 127 A CA 2.245 54.302 52.037 0.034 0.000 0.620 127 A CB -1.047 17.972 19.000 0.032 0.000 0.822 127 A HN 1.105 nan 8.150 nan 0.000 0.443 128 A N -0.717 122.144 122.820 0.068 0.000 1.898 128 A HA 0.043 4.363 4.320 0.000 0.000 0.216 128 A C 2.222 179.898 177.584 0.152 0.000 1.181 128 A CA 1.707 53.828 52.037 0.140 0.000 0.620 128 A CB -0.841 18.194 19.000 0.058 0.000 0.819 128 A HN 0.376 nan 8.150 nan 0.000 0.442 129 V N -0.804 119.153 119.914 0.071 0.000 2.358 129 V HA -0.193 3.927 4.120 0.000 0.000 0.246 129 V C 2.486 178.602 176.094 0.037 0.000 1.047 129 V CA 1.808 64.139 62.300 0.052 0.000 1.035 129 V CB -0.578 31.257 31.823 0.020 0.000 0.658 129 V HN 0.395 nan 8.190 nan 0.000 0.452 130 V N 0.086 120.012 119.914 0.020 0.000 2.407 130 V HA -0.263 3.857 4.120 0.000 0.000 0.248 130 V C 2.626 178.705 176.094 -0.024 0.000 1.055 130 V CA 2.625 64.922 62.300 -0.004 0.000 1.049 130 V CB -0.418 31.399 31.823 -0.009 0.000 0.662 130 V HN 0.535 nan 8.190 nan 0.000 0.455 131 R N -1.583 118.899 120.500 -0.031 0.000 2.073 131 R HA -0.092 4.248 4.340 0.000 0.000 0.229 131 R C 2.177 178.322 176.300 -0.259 0.000 1.120 131 R CA 1.611 57.618 56.100 -0.154 0.000 0.967 131 R CB -0.192 29.990 30.300 -0.197 0.000 0.862 131 R HN 0.657 nan 8.270 nan 0.000 0.436 132 H N -0.713 118.348 119.070 -0.016 0.000 2.648 132 H HA 0.271 4.827 4.556 0.000 0.000 0.265 132 H C 0.207 175.522 175.328 -0.022 0.000 0.961 132 H CA 0.353 56.391 56.048 -0.017 0.000 1.185 132 H CB 0.504 30.256 29.762 -0.017 0.000 1.449 132 H HN 0.209 nan 8.280 nan 0.000 0.523 133 A N 1.294 124.147 122.820 0.055 0.000 2.483 133 A HA 0.009 4.329 4.320 0.000 0.000 0.238 133 A C 1.048 178.632 177.584 0.000 0.000 1.070 133 A CA -0.055 51.995 52.037 0.020 0.000 0.770 133 A CB 0.478 19.479 19.000 0.000 0.000 1.008 133 A HN 0.397 nan 8.150 nan 0.000 0.497 134 E N -0.029 120.167 120.200 -0.006 0.000 2.442 134 E HA 0.017 4.367 4.350 0.000 0.000 0.195 134 E C 0.601 177.188 176.600 -0.021 0.000 1.030 134 E CA 0.510 56.901 56.400 -0.014 0.000 0.869 134 E CB -0.075 29.616 29.700 -0.015 0.000 0.857 134 E HN 0.823 nan 8.360 nan 0.000 0.505 135 C N -1.104 118.182 119.300 -0.024 0.000 2.451 135 C HA 0.627 5.087 4.460 0.000 0.000 0.391 135 C C 0.816 175.793 174.990 -0.023 0.000 1.286 135 C CA -1.167 57.836 59.018 -0.026 0.000 1.935 135 C CB 1.137 28.858 27.740 -0.033 0.000 2.188 135 C HN -0.061 nan 8.230 nan 0.000 0.523 136 S N -0.032 115.655 115.700 -0.022 0.000 2.579 136 S HA 0.504 4.975 4.470 0.000 0.000 0.275 136 S C -0.317 174.271 174.600 -0.021 0.000 1.345 136 S CA -0.338 57.851 58.200 -0.019 0.000 1.031 136 S CB 0.579 63.770 63.200 -0.015 0.000 0.892 136 S HN 0.726 nan 8.310 nan 0.000 0.529 137 V N 3.165 123.067 119.914 -0.020 0.000 2.577 137 V HA 0.386 4.506 4.120 0.000 0.000 0.303 137 V C -0.838 175.241 176.094 -0.025 0.000 1.042 137 V CA -0.751 61.536 62.300 -0.022 0.000 0.872 137 V CB 1.635 33.445 31.823 -0.021 0.000 0.998 137 V HN 0.679 nan 8.190 nan 0.000 0.423 138 L N 6.426 127.631 121.223 -0.030 0.000 2.262 138 L HA 0.620 4.960 4.340 0.000 0.000 0.288 138 L C -0.383 176.445 176.870 -0.070 0.000 1.035 138 L CA 0.097 54.910 54.840 -0.045 0.000 0.820 138 L CB 1.473 43.511 42.059 -0.035 0.000 1.204 138 L HN 0.469 nan 8.230 nan 0.000 0.424 139 V N 6.485 126.350 119.914 -0.081 0.000 2.348 139 V HA 0.328 4.448 4.120 0.000 0.000 0.270 139 V C 0.072 176.073 176.094 -0.156 0.000 1.037 139 V CA -0.576 61.666 62.300 -0.096 0.000 0.872 139 V CB 1.324 33.108 31.823 -0.065 0.000 1.002 139 V HN 0.516 nan 8.190 nan 0.000 0.464 140 V N 7.342 127.137 119.914 -0.199 0.000 2.465 140 V HA 0.557 4.677 4.120 0.000 0.000 0.279 140 V C 0.396 176.356 176.094 -0.223 0.000 1.045 140 V CA -0.399 61.718 62.300 -0.306 0.000 0.938 140 V CB 1.290 32.916 31.823 -0.329 0.000 0.986 140 V HN 0.864 nan 8.190 nan 0.000 0.467 141 R N 0.000 120.384 120.500 -0.194 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.024 56.100 -0.126 0.000 0.921 141 R CB 0.000 30.248 30.300 -0.087 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535