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 1q81_1_H DATA FIRST_RESID 1 DATA SEQUENCE PVYVDFDVPA DLEDDALEAL EVARDTGAVK KGTNETTKSI ERGSAELVFV DATA SEQUENCE AEDVQPEEIV MHIPELADEK GVPFIFVEQQ DDLGHAAGLE VGSAAAAVTD DATA SEQUENCE AGAAATVLEE IADKVEELR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.011 177.300 -0.481 0.000 1.155 1 P CA 0.000 62.733 63.100 -0.612 0.000 0.800 1 P CB 0.000 31.475 31.700 -0.375 0.000 0.726 2 V N -0.941 118.696 119.914 -0.462 0.000 2.992 2 V HA 0.014 4.134 4.120 0.000 0.000 0.250 2 V C 1.978 177.991 176.094 -0.135 0.000 1.090 2 V CA 1.537 63.711 62.300 -0.211 0.000 1.101 2 V CB -1.013 30.755 31.823 -0.091 0.000 0.743 2 V HN 0.352 nan 8.190 nan 0.000 0.468 3 Y N 0.343 120.591 120.300 -0.087 0.000 2.500 3 Y HA 0.602 5.152 4.550 0.000 0.000 0.270 3 Y C 0.844 176.706 175.900 -0.063 0.000 1.134 3 Y CA -0.879 57.190 58.100 -0.051 0.000 1.293 3 Y CB -0.985 37.453 38.460 -0.036 0.000 1.063 3 Y HN 0.030 nan 8.280 nan 0.000 0.534 4 V N 3.459 123.121 119.914 -0.420 0.000 2.408 4 V HA 0.091 4.211 4.120 0.000 0.000 0.267 4 V C -0.063 175.890 176.094 -0.235 0.000 1.047 4 V CA -0.274 61.674 62.300 -0.587 0.000 0.937 4 V CB 1.022 32.217 31.823 -1.047 0.000 0.999 4 V HN 0.334 nan 8.190 nan 0.000 0.472 5 D N 4.146 124.528 120.400 -0.029 0.000 2.433 5 D HA 0.210 4.850 4.640 0.000 0.000 0.211 5 D C -0.252 176.167 176.300 0.199 0.000 1.114 5 D CA 0.537 54.591 54.000 0.090 0.000 0.837 5 D CB 0.833 41.766 40.800 0.222 0.000 0.984 5 D HN 0.546 nan 8.370 nan 0.000 0.505 6 F N -0.486 119.597 119.950 0.221 0.000 2.650 6 F HA 0.470 4.997 4.527 -0.000 0.000 0.310 6 F C -1.405 174.502 175.800 0.179 0.000 1.112 6 F CA -1.533 56.565 58.000 0.163 0.000 0.986 6 F CB 1.027 40.113 39.000 0.144 0.000 1.285 6 F HN -0.409 nan 8.300 nan 0.000 0.440 7 D N 1.895 122.498 120.400 0.338 0.000 2.232 7 D HA 0.486 5.126 4.640 0.000 0.000 0.242 7 D C -1.077 175.403 176.300 0.301 0.000 1.093 7 D CA -0.292 53.849 54.000 0.235 0.000 0.845 7 D CB 1.976 42.841 40.800 0.109 0.000 1.124 7 D HN 0.558 nan 8.370 nan 0.000 0.467 8 V N 6.550 126.648 119.914 0.308 0.000 2.372 8 V HA 0.261 4.381 4.120 0.000 0.000 0.261 8 V C -1.802 174.383 176.094 0.151 0.000 1.055 8 V CA -1.430 61.024 62.300 0.256 0.000 0.930 8 V CB 0.700 32.705 31.823 0.304 0.000 1.031 8 V HN 0.632 nan 8.190 nan 0.000 0.479 9 P HA 0.011 nan 4.420 nan 0.000 0.264 9 P C 0.916 178.260 177.300 0.073 0.000 1.179 9 P CA 0.365 63.510 63.100 0.075 0.000 0.763 9 P CB 0.724 32.457 31.700 0.054 0.000 0.806 10 A N 3.717 126.575 122.820 0.062 0.000 1.915 10 A HA -0.291 4.029 4.320 0.000 0.000 0.220 10 A C 1.816 179.436 177.584 0.059 0.000 1.198 10 A CA 2.234 54.307 52.037 0.060 0.000 0.647 10 A CB -1.161 17.867 19.000 0.046 0.000 0.825 10 A HN 0.571 nan 8.150 nan 0.000 0.456 11 D N -0.373 120.056 120.400 0.048 0.000 2.084 11 D HA -0.140 4.500 4.640 0.000 0.000 0.194 11 D C 2.027 178.357 176.300 0.050 0.000 0.990 11 D CA 1.237 55.263 54.000 0.044 0.000 0.826 11 D CB -0.542 40.277 40.800 0.032 0.000 0.971 11 D HN 0.451 nan 8.370 nan 0.000 0.453 12 L N 1.142 122.394 121.223 0.048 0.000 1.997 12 L HA -0.273 4.067 4.340 0.000 0.000 0.216 12 L C 2.558 179.469 176.870 0.068 0.000 1.074 12 L CA 1.801 56.668 54.840 0.045 0.000 0.763 12 L CB -0.264 41.819 42.059 0.041 0.000 0.890 12 L HN 0.059 nan 8.230 nan 0.000 0.434 13 E N -0.382 119.872 120.200 0.090 0.000 2.130 13 E HA -0.290 4.060 4.350 0.000 0.000 0.196 13 E C 1.668 178.343 176.600 0.125 0.000 0.998 13 E CA 1.808 58.282 56.400 0.123 0.000 0.806 13 E CB -0.042 29.735 29.700 0.130 0.000 0.738 13 E HN 0.584 nan 8.360 nan 0.000 0.459 14 D N 0.657 121.113 120.400 0.094 0.000 2.097 14 D HA -0.156 4.484 4.640 0.000 0.000 0.195 14 D C 1.584 177.936 176.300 0.087 0.000 0.989 14 D CA 1.188 55.239 54.000 0.085 0.000 0.827 14 D CB -0.271 40.566 40.800 0.062 0.000 0.966 14 D HN 0.280 nan 8.370 nan 0.000 0.456 15 D N 1.027 121.473 120.400 0.075 0.000 2.149 15 D HA -0.125 4.515 4.640 0.000 0.000 0.198 15 D C 2.048 178.410 176.300 0.104 0.000 0.990 15 D CA 0.969 55.011 54.000 0.070 0.000 0.839 15 D CB -0.203 40.626 40.800 0.048 0.000 0.948 15 D HN 0.122 nan 8.370 nan 0.000 0.460 16 A N 0.906 123.808 122.820 0.136 0.000 1.877 16 A HA -0.122 4.198 4.320 0.000 0.000 0.216 16 A C 2.421 180.218 177.584 0.355 0.000 1.186 16 A CA 0.935 53.116 52.037 0.239 0.000 0.620 16 A CB -0.834 18.292 19.000 0.211 0.000 0.822 16 A HN 0.197 nan 8.150 nan 0.000 0.443 17 L N -0.830 120.543 121.223 0.250 0.000 2.141 17 L HA -0.181 4.159 4.340 0.000 0.000 0.209 17 L C 2.568 179.479 176.870 0.069 0.000 1.094 17 L CA 1.369 56.292 54.840 0.138 0.000 0.763 17 L CB -0.509 41.619 42.059 0.115 0.000 0.908 17 L HN 0.495 nan 8.230 nan 0.000 0.437 18 E N 0.228 120.478 120.200 0.084 0.000 2.028 18 E HA -0.192 4.158 4.350 0.000 0.000 0.191 18 E C 2.358 178.987 176.600 0.049 0.000 0.988 18 E CA 1.103 57.536 56.400 0.055 0.000 0.799 18 E CB -0.199 29.534 29.700 0.055 0.000 0.755 18 E HN 0.465 nan 8.360 nan 0.000 0.447 19 A N 1.225 124.095 122.820 0.083 0.000 1.986 19 A HA -0.203 4.117 4.320 0.000 0.000 0.220 19 A C 2.156 179.781 177.584 0.069 0.000 1.171 19 A CA 1.174 53.265 52.037 0.089 0.000 0.640 19 A CB -0.522 18.558 19.000 0.133 0.000 0.811 19 A HN 0.222 nan 8.150 nan 0.000 0.451 20 L N 0.058 121.305 121.223 0.040 0.000 2.093 20 L HA -0.114 4.226 4.340 0.000 0.000 0.208 20 L C 2.176 178.979 176.870 -0.112 0.000 1.085 20 L CA 2.281 57.047 54.840 -0.124 0.000 0.755 20 L CB -0.606 41.185 42.059 -0.446 0.000 0.904 20 L HN 0.529 nan 8.230 nan 0.000 0.435 21 E N -0.779 119.376 120.200 -0.074 0.000 2.106 21 E HA -0.172 4.178 4.350 0.000 0.000 0.192 21 E C 2.160 178.734 176.600 -0.044 0.000 0.984 21 E CA 1.581 57.940 56.400 -0.069 0.000 0.806 21 E CB -0.307 29.366 29.700 -0.045 0.000 0.750 21 E HN 0.566 nan 8.360 nan 0.000 0.458 22 V N -0.949 118.953 119.914 -0.019 0.000 2.667 22 V HA -0.032 4.088 4.120 0.000 0.000 0.252 22 V C 2.272 178.359 176.094 -0.011 0.000 1.065 22 V CA 1.340 63.635 62.300 -0.010 0.000 1.083 22 V CB -0.616 31.210 31.823 0.005 0.000 0.692 22 V HN 0.174 nan 8.190 nan 0.000 0.468 23 A N 2.737 125.550 122.820 -0.012 0.000 1.858 23 A HA -0.216 4.104 4.320 0.000 0.000 0.216 23 A C 2.426 179.996 177.584 -0.023 0.000 1.190 23 A CA 2.310 54.342 52.037 -0.008 0.000 0.617 23 A CB -0.648 18.352 19.000 -0.000 0.000 0.827 23 A HN 0.776 nan 8.150 nan 0.000 0.443 24 R N -0.533 119.939 120.500 -0.045 0.000 2.193 24 R HA -0.082 4.258 4.340 0.000 0.000 0.229 24 R C 0.916 177.194 176.300 -0.037 0.000 1.110 24 R CA 1.705 57.776 56.100 -0.049 0.000 0.988 24 R CB -0.473 29.782 30.300 -0.075 0.000 0.871 24 R HN 0.445 nan 8.270 nan 0.000 0.458 25 D N 0.066 120.447 120.400 -0.031 0.000 2.259 25 D HA -0.001 4.639 4.640 0.000 0.000 0.216 25 D C 1.403 177.694 176.300 -0.015 0.000 0.961 25 D CA 1.389 55.375 54.000 -0.023 0.000 0.878 25 D CB 0.144 40.931 40.800 -0.022 0.000 1.009 25 D HN 0.227 nan 8.370 nan 0.000 0.490 26 T N -0.056 114.491 114.554 -0.011 0.000 2.983 26 T HA 0.173 4.523 4.350 0.000 0.000 0.250 26 T C 1.220 175.918 174.700 -0.003 0.000 1.037 26 T CA 0.827 62.924 62.100 -0.005 0.000 1.142 26 T CB 0.351 69.219 68.868 -0.001 0.000 0.876 26 T HN 0.130 nan 8.240 nan 0.000 0.455 27 G N 0.587 109.385 108.800 -0.003 0.000 3.175 27 G HA2 0.702 4.662 3.960 0.000 0.000 0.153 27 G HA3 0.702 4.662 3.960 0.000 0.000 0.153 27 G C -1.225 173.673 174.900 -0.003 0.000 1.216 27 G CA -0.172 44.928 45.100 0.000 0.000 0.943 27 G HN 0.495 nan 8.290 nan 0.000 0.611 28 A N -0.944 121.877 122.820 0.002 0.000 2.365 28 A HA 0.768 5.088 4.320 0.000 0.000 0.318 28 A C -0.677 176.907 177.584 0.001 0.000 1.091 28 A CA -0.382 51.654 52.037 -0.001 0.000 0.763 28 A CB 1.680 20.682 19.000 0.003 0.000 1.248 28 A HN 1.898 nan 8.150 nan 0.000 0.442 29 V N -0.898 119.009 119.914 -0.010 0.000 2.888 29 V HA 0.754 4.874 4.120 0.000 0.000 0.309 29 V C -1.180 174.906 176.094 -0.014 0.000 1.114 29 V CA -1.178 61.113 62.300 -0.015 0.000 0.940 29 V CB 2.011 33.803 31.823 -0.053 0.000 1.021 29 V HN 0.684 nan 8.190 nan 0.000 0.426 30 K N 2.875 123.275 120.400 -0.001 0.000 2.235 30 K HA 0.590 4.910 4.320 0.000 0.000 0.266 30 K C -0.844 175.753 176.600 -0.006 0.000 0.980 30 K CA -0.399 55.889 56.287 0.001 0.000 0.849 30 K CB 2.051 34.560 32.500 0.016 0.000 1.098 30 K HN 0.898 nan 8.250 nan 0.000 0.445 31 K N 0.697 121.090 120.400 -0.013 0.000 2.274 31 K HA 0.713 5.033 4.320 0.000 0.000 0.262 31 K C -0.092 176.506 176.600 -0.002 0.000 0.961 31 K CA -1.017 55.260 56.287 -0.016 0.000 0.833 31 K CB 1.695 34.177 32.500 -0.030 0.000 1.102 31 K HN 0.711 nan 8.250 nan 0.000 0.436 32 G N 1.252 110.055 108.800 0.006 0.000 3.055 32 G HA2 -0.174 3.786 3.960 0.000 0.000 0.685 32 G HA3 -0.174 3.786 3.960 0.000 0.000 0.685 32 G C 0.376 175.288 174.900 0.020 0.000 1.212 32 G CA -0.674 44.433 45.100 0.012 0.000 0.822 32 G HN 0.448 nan 8.290 nan 0.000 0.610 33 T N 1.398 115.967 114.554 0.025 0.000 2.778 33 T HA -0.215 4.135 4.350 0.000 0.000 0.269 33 T C 2.228 176.961 174.700 0.056 0.000 1.050 33 T CA 2.132 64.255 62.100 0.039 0.000 1.137 33 T CB -0.145 68.754 68.868 0.051 0.000 0.860 33 T HN 0.604 nan 8.240 nan 0.000 0.468 34 N N 0.721 119.444 118.700 0.039 0.000 2.109 34 N HA -0.056 4.684 4.740 0.000 0.000 0.188 34 N C 1.877 177.407 175.510 0.032 0.000 1.034 34 N CA 1.242 54.313 53.050 0.035 0.000 0.846 34 N CB -0.090 38.407 38.487 0.016 0.000 1.010 34 N HN 0.444 nan 8.380 nan 0.000 0.425 35 E N -0.752 119.462 120.200 0.023 0.000 2.070 35 E HA -0.181 4.169 4.350 0.000 0.000 0.197 35 E C 1.717 178.332 176.600 0.025 0.000 1.004 35 E CA 1.708 58.120 56.400 0.019 0.000 0.805 35 E CB -0.299 29.409 29.700 0.013 0.000 0.744 35 E HN 0.406 nan 8.360 nan 0.000 0.451 36 T N 0.568 115.139 114.554 0.027 0.000 2.759 36 T HA -0.151 4.199 4.350 0.000 0.000 0.269 36 T C 1.991 176.706 174.700 0.025 0.000 1.042 36 T CA 1.725 63.841 62.100 0.028 0.000 1.140 36 T CB -0.394 68.489 68.868 0.025 0.000 0.864 36 T HN 0.195 nan 8.240 nan 0.000 0.455 37 T N 2.000 116.580 114.554 0.044 0.000 2.788 37 T HA -0.057 4.293 4.350 0.000 0.000 0.268 37 T C 1.928 176.656 174.700 0.046 0.000 1.044 37 T CA 0.946 63.087 62.100 0.067 0.000 1.139 37 T CB -0.140 68.821 68.868 0.154 0.000 0.867 37 T HN 0.482 nan 8.240 nan 0.000 0.454 38 K N 1.143 121.565 120.400 0.036 0.000 2.283 38 K HA 0.053 4.373 4.320 0.000 0.000 0.202 38 K C 2.588 179.201 176.600 0.023 0.000 1.048 38 K CA 0.884 57.187 56.287 0.026 0.000 0.948 38 K CB -0.058 32.454 32.500 0.020 0.000 0.742 38 K HN 0.206 nan 8.250 nan 0.000 0.458 39 S N 1.600 117.314 115.700 0.024 0.000 2.357 39 S HA -0.021 4.449 4.470 0.000 0.000 0.221 39 S C 2.021 176.634 174.600 0.022 0.000 1.031 39 S CA 0.824 59.038 58.200 0.023 0.000 0.982 39 S CB -0.157 63.060 63.200 0.028 0.000 0.853 39 S HN 0.197 nan 8.310 nan 0.000 0.458 40 I N 1.770 122.352 120.570 0.020 0.000 2.286 40 I HA -0.193 3.977 4.170 0.000 0.000 0.248 40 I C 2.446 178.575 176.117 0.020 0.000 1.115 40 I CA 1.257 62.567 61.300 0.018 0.000 1.392 40 I CB -0.488 37.514 38.000 0.004 0.000 1.065 40 I HN 0.350 nan 8.210 nan 0.000 0.418 41 E N 0.915 121.128 120.200 0.023 0.000 2.028 41 E HA -0.178 4.172 4.350 0.000 0.000 0.191 41 E C 2.288 178.899 176.600 0.018 0.000 0.988 41 E CA 0.976 57.389 56.400 0.022 0.000 0.799 41 E CB -0.125 29.590 29.700 0.025 0.000 0.755 41 E HN 0.416 nan 8.360 nan 0.000 0.447 42 R N -0.465 120.045 120.500 0.017 0.000 2.189 42 R HA -0.035 4.305 4.340 0.000 0.000 0.223 42 R C 1.519 177.827 176.300 0.014 0.000 1.092 42 R CA 0.733 56.842 56.100 0.014 0.000 0.989 42 R CB -0.024 30.284 30.300 0.014 0.000 0.876 42 R HN 0.378 nan 8.270 nan 0.000 0.457 43 G N 0.097 108.906 108.800 0.016 0.000 2.225 43 G HA2 -0.337 3.623 3.960 0.000 0.000 0.254 43 G HA3 -0.337 3.623 3.960 0.000 0.000 0.254 43 G C 0.892 175.801 174.900 0.015 0.000 0.988 43 G CA 0.559 45.668 45.100 0.015 0.000 0.625 43 G HN 0.456 nan 8.290 nan 0.000 0.527 44 S N -0.137 115.573 115.700 0.016 0.000 2.660 44 S HA 0.625 5.095 4.470 0.000 0.000 0.228 44 S C 1.045 175.658 174.600 0.022 0.000 0.966 44 S CA 1.168 59.378 58.200 0.017 0.000 0.940 44 S CB 0.181 63.390 63.200 0.015 0.000 0.773 44 S HN 1.879 nan 8.310 nan 0.000 0.535 45 A N 0.497 123.332 122.820 0.025 0.000 2.306 45 A HA 0.695 5.015 4.320 0.000 0.000 0.314 45 A C 0.572 178.174 177.584 0.030 0.000 1.164 45 A CA -0.701 51.356 52.037 0.034 0.000 0.822 45 A CB 0.970 19.992 19.000 0.037 0.000 1.130 45 A HN 0.368 nan 8.150 nan 0.000 0.496 46 E N 0.347 120.569 120.200 0.037 0.000 2.288 46 E HA 0.252 4.602 4.350 0.000 0.000 0.200 46 E C -0.730 175.881 176.600 0.018 0.000 0.880 46 E CA 0.220 56.635 56.400 0.025 0.000 0.971 46 E CB 0.525 30.241 29.700 0.027 0.000 0.954 46 E HN 0.495 nan 8.360 nan 0.000 0.489 47 L N 1.217 122.469 121.223 0.047 0.000 2.476 47 L HA 0.365 4.705 4.340 0.000 0.000 0.269 47 L C -1.326 175.591 176.870 0.078 0.000 0.965 47 L CA -1.052 53.792 54.840 0.008 0.000 0.845 47 L CB 1.891 43.937 42.059 -0.021 0.000 1.259 47 L HN -0.109 nan 8.230 nan 0.000 0.403 48 V N 1.122 121.046 119.914 0.017 0.000 2.483 48 V HA 0.660 4.780 4.120 0.000 0.000 0.295 48 V C -0.579 175.523 176.094 0.014 0.000 1.035 48 V CA -0.499 61.869 62.300 0.113 0.000 0.896 48 V CB 1.372 33.238 31.823 0.071 0.000 0.986 48 V HN 0.543 nan 8.190 nan 0.000 0.447 49 F N 2.858 122.830 119.950 0.036 0.000 2.421 49 F HA 0.763 5.290 4.527 -0.000 0.000 0.337 49 F C 0.174 176.002 175.800 0.048 0.000 1.105 49 F CA -0.896 57.137 58.000 0.055 0.000 1.049 49 F CB 2.040 41.073 39.000 0.056 0.000 1.139 49 F HN 0.356 nan 8.300 nan 0.000 0.479 50 V N 3.178 123.235 119.914 0.239 0.000 2.482 50 V HA 0.673 4.793 4.120 0.000 0.000 0.295 50 V C -0.007 176.292 176.094 0.342 0.000 1.026 50 V CA -1.092 61.342 62.300 0.222 0.000 0.856 50 V CB 1.390 33.321 31.823 0.180 0.000 1.001 50 V HN 0.958 nan 8.190 nan 0.000 0.424 51 A N 3.532 126.486 122.820 0.223 0.000 2.366 51 A HA 0.513 4.833 4.320 0.000 0.000 0.249 51 A C 0.680 178.402 177.584 0.229 0.000 1.084 51 A CA -0.096 52.064 52.037 0.205 0.000 0.794 51 A CB 0.321 19.401 19.000 0.135 0.000 1.034 51 A HN 0.916 nan 8.150 nan 0.000 0.491 52 E N -0.337 119.954 120.200 0.152 0.000 2.526 52 E HA -0.000 4.350 4.350 0.000 0.000 0.208 52 E C -0.553 176.069 176.600 0.036 0.000 0.997 52 E CA 0.259 56.699 56.400 0.067 0.000 0.961 52 E CB 0.378 30.021 29.700 -0.094 0.000 1.030 52 E HN 0.792 nan 8.360 nan 0.000 0.483 53 D N 0.446 120.886 120.400 0.067 0.000 2.643 53 D HA 0.031 4.671 4.640 0.000 0.000 0.244 53 D C -0.005 176.333 176.300 0.062 0.000 1.257 53 D CA -0.313 53.711 54.000 0.041 0.000 0.831 53 D CB 0.034 40.853 40.800 0.032 0.000 1.043 53 D HN -0.194 nan 8.370 nan 0.000 0.488 54 V N 1.008 120.988 119.914 0.109 0.000 2.432 54 V HA 0.283 4.403 4.120 0.000 0.000 0.271 54 V C 0.161 176.312 176.094 0.094 0.000 1.046 54 V CA -0.230 62.131 62.300 0.102 0.000 0.945 54 V CB 1.171 33.062 31.823 0.113 0.000 0.992 54 V HN 0.225 nan 8.190 nan 0.000 0.471 55 Q N 5.502 125.338 119.800 0.059 0.000 2.274 55 Q HA 0.473 4.813 4.340 0.000 0.000 0.268 55 Q C -2.758 173.263 176.000 0.035 0.000 1.015 55 Q CA -1.571 54.259 55.803 0.045 0.000 0.775 55 Q CB 2.636 31.391 28.738 0.028 0.000 1.256 55 Q HN 0.618 nan 8.270 nan 0.000 0.442 56 P HA 0.245 nan 4.420 nan 0.000 0.280 56 P C 0.131 177.472 177.300 0.069 0.000 1.244 56 P CA -0.186 62.939 63.100 0.042 0.000 0.784 56 P CB 0.814 32.531 31.700 0.028 0.000 0.913 57 E N 0.872 121.134 120.200 0.103 0.000 2.273 57 E HA -0.259 4.091 4.350 0.000 0.000 0.198 57 E C 1.185 177.867 176.600 0.136 0.000 1.002 57 E CA 1.139 57.657 56.400 0.197 0.000 0.828 57 E CB 0.005 29.845 29.700 0.233 0.000 0.747 57 E HN 0.565 nan 8.360 nan 0.000 0.491 58 E N 0.678 120.926 120.200 0.080 0.000 2.114 58 E HA -0.209 4.141 4.350 0.000 0.000 0.199 58 E C 1.828 178.451 176.600 0.039 0.000 1.008 58 E CA 1.032 57.463 56.400 0.051 0.000 0.810 58 E CB -0.186 29.527 29.700 0.020 0.000 0.739 58 E HN 0.342 nan 8.360 nan 0.000 0.456 59 I N -0.172 120.416 120.570 0.031 0.000 2.479 59 I HA -0.260 3.910 4.170 0.000 0.000 0.258 59 I C 1.279 177.433 176.117 0.061 0.000 1.165 59 I CA 0.826 62.143 61.300 0.030 0.000 1.422 59 I CB -0.080 37.933 38.000 0.022 0.000 1.087 59 I HN 0.044 nan 8.210 nan 0.000 0.441 60 V N -1.343 118.555 119.914 -0.027 0.000 3.408 60 V HA 0.052 4.172 4.120 0.000 0.000 0.263 60 V C 1.919 177.847 176.094 -0.276 0.000 1.503 60 V CA 0.061 62.231 62.300 -0.216 0.000 1.046 60 V CB 0.334 31.837 31.823 -0.534 0.000 0.851 60 V HN 0.201 nan 8.190 nan 0.000 0.435 61 M N 1.537 121.070 119.600 -0.111 0.000 2.201 61 M HA -0.306 4.174 4.480 0.000 0.000 0.251 61 M C 2.204 178.523 176.300 0.031 0.000 1.090 61 M CA 2.656 57.974 55.300 0.030 0.000 1.063 61 M CB -0.831 31.846 32.600 0.128 0.000 1.360 61 M HN 0.729 nan 8.290 nan 0.000 0.401 62 H N -0.200 118.806 119.070 -0.107 0.000 2.436 62 H HA 0.030 4.586 4.556 0.000 0.000 0.294 62 H C 1.932 177.179 175.328 -0.136 0.000 1.048 62 H CA 0.719 56.714 56.048 -0.089 0.000 1.353 62 H CB -0.750 28.972 29.762 -0.066 0.000 1.414 62 H HN 0.258 nan 8.280 nan 0.000 0.536 63 I N 2.347 122.401 120.570 -0.860 0.000 2.093 63 I HA -0.246 3.924 4.170 0.000 0.000 0.239 63 I C -0.322 175.463 176.117 -0.553 0.000 1.026 63 I CA 1.513 62.397 61.300 -0.694 0.000 1.295 63 I CB -2.375 35.247 38.000 -0.629 0.000 1.007 63 I HN 0.244 nan 8.210 nan 0.000 0.401 64 P HA -0.237 nan 4.420 nan 0.000 0.209 64 P C 1.805 178.968 177.300 -0.227 0.000 1.167 64 P CA 1.988 64.679 63.100 -0.682 0.000 0.941 64 P CB -0.133 31.398 31.700 -0.282 0.000 0.787 65 E N -0.994 119.161 120.200 -0.075 0.000 2.085 65 E HA -0.228 4.122 4.350 0.000 0.000 0.194 65 E C 1.927 178.531 176.600 0.007 0.000 0.994 65 E CA 0.903 57.312 56.400 0.015 0.000 0.801 65 E CB -0.623 29.097 29.700 0.033 0.000 0.743 65 E HN -0.058 nan 8.360 nan 0.000 0.453 66 L N 1.117 122.320 121.223 -0.034 0.000 1.990 66 L HA -0.207 4.133 4.340 0.000 0.000 0.213 66 L C 2.347 179.215 176.870 -0.003 0.000 1.072 66 L CA 2.528 57.359 54.840 -0.014 0.000 0.755 66 L CB -1.040 40.998 42.059 -0.035 0.000 0.889 66 L HN 0.196 nan 8.230 nan 0.000 0.432 67 A N -0.722 122.080 122.820 -0.031 0.000 1.892 67 A HA -0.273 4.047 4.320 0.000 0.000 0.218 67 A C 2.010 179.672 177.584 0.130 0.000 1.188 67 A CA 2.134 54.210 52.037 0.065 0.000 0.631 67 A CB -1.025 18.062 19.000 0.144 0.000 0.822 67 A HN 0.634 nan 8.150 nan 0.000 0.447 68 D N -0.092 120.406 120.400 0.163 0.000 2.117 68 D HA -0.164 4.476 4.640 0.000 0.000 0.197 68 D C 1.824 178.169 176.300 0.076 0.000 0.987 68 D CA 1.588 55.672 54.000 0.141 0.000 0.829 68 D CB -0.493 40.406 40.800 0.164 0.000 0.961 68 D HN 0.899 nan 8.370 nan 0.000 0.460 69 E N 0.204 120.439 120.200 0.059 0.000 2.502 69 E HA -0.038 4.312 4.350 0.000 0.000 0.194 69 E C 1.021 177.641 176.600 0.033 0.000 1.062 69 E CA 0.442 56.866 56.400 0.041 0.000 0.867 69 E CB 0.142 29.863 29.700 0.035 0.000 0.888 69 E HN -0.037 nan 8.360 nan 0.000 0.510 70 K N 0.051 120.473 120.400 0.037 0.000 2.438 70 K HA 0.145 4.465 4.320 0.000 0.000 0.205 70 K C 0.999 177.616 176.600 0.029 0.000 1.033 70 K CA 0.386 56.691 56.287 0.029 0.000 1.089 70 K CB 1.103 33.620 32.500 0.028 0.000 0.857 70 K HN 0.308 nan 8.250 nan 0.000 0.522 71 G N 1.435 110.254 108.800 0.032 0.000 2.249 71 G HA2 -0.304 3.656 3.960 0.000 0.000 0.269 71 G HA3 -0.304 3.656 3.960 0.000 0.000 0.269 71 G C 0.474 175.384 174.900 0.016 0.000 0.979 71 G CA 0.803 45.914 45.100 0.019 0.000 0.644 71 G HN 0.181 nan 8.290 nan 0.000 0.546 72 V N 2.504 122.439 119.914 0.036 0.000 2.585 72 V HA 0.315 4.435 4.120 0.000 0.000 0.296 72 V C -1.262 174.862 176.094 0.050 0.000 1.035 72 V CA -0.640 61.682 62.300 0.036 0.000 1.084 72 V CB 1.105 32.956 31.823 0.046 0.000 0.953 72 V HN 0.169 nan 8.190 nan 0.000 0.483 73 P HA 0.445 nan 4.420 nan 0.000 0.278 73 P C -1.034 176.237 177.300 -0.050 0.000 1.238 73 P CA -0.195 62.841 63.100 -0.107 0.000 0.794 73 P CB 0.550 32.163 31.700 -0.145 0.000 0.955 74 F N 1.300 121.145 119.950 -0.176 0.000 2.578 74 F HA 0.766 5.293 4.527 0.000 0.000 0.311 74 F C -1.493 174.136 175.800 -0.285 0.000 1.094 74 F CA -1.411 56.441 58.000 -0.248 0.000 0.923 74 F CB 1.250 40.105 39.000 -0.240 0.000 1.230 74 F HN 0.175 nan 8.300 nan 0.000 0.450 75 I N 3.501 123.966 120.570 -0.174 0.000 2.582 75 I HA 0.519 4.689 4.170 0.000 0.000 0.292 75 I C -1.531 174.550 176.117 -0.061 0.000 1.066 75 I CA -0.973 60.230 61.300 -0.162 0.000 1.053 75 I CB 1.790 39.628 38.000 -0.271 0.000 1.241 75 I HN 0.715 nan 8.210 nan 0.000 0.421 76 F N 6.154 126.237 119.950 0.221 0.000 2.412 76 F HA 0.435 4.962 4.527 0.000 0.000 0.348 76 F C 0.011 175.897 175.800 0.144 0.000 1.102 76 F CA -0.609 57.482 58.000 0.151 0.000 1.196 76 F CB 1.537 40.571 39.000 0.057 0.000 1.144 76 F HN 0.063 nan 8.300 nan 0.000 0.541 77 V N 3.781 123.926 119.914 0.385 0.000 2.604 77 V HA 0.189 4.309 4.120 0.000 0.000 0.305 77 V C 0.384 176.596 176.094 0.196 0.000 1.043 77 V CA -0.776 61.685 62.300 0.269 0.000 0.888 77 V CB 1.690 33.680 31.823 0.278 0.000 0.995 77 V HN 0.689 nan 8.190 nan 0.000 0.429 78 E N 1.452 121.735 120.200 0.138 0.000 2.016 78 E HA -0.044 4.306 4.350 0.000 0.000 0.190 78 E C 0.477 177.123 176.600 0.076 0.000 0.985 78 E CA 0.879 57.329 56.400 0.084 0.000 0.802 78 E CB 0.000 29.737 29.700 0.060 0.000 0.762 78 E HN 0.632 nan 8.360 nan 0.000 0.448 79 Q N 1.167 121.014 119.800 0.079 0.000 2.261 79 Q HA 0.121 4.461 4.340 0.000 0.000 0.252 79 Q C 0.905 176.953 176.000 0.079 0.000 0.915 79 Q CA -0.008 55.835 55.803 0.066 0.000 0.915 79 Q CB 1.769 30.539 28.738 0.054 0.000 1.204 79 Q HN 0.279 nan 8.270 nan 0.000 0.421 80 Q N 2.213 122.053 119.800 0.068 0.000 2.245 80 Q HA -0.133 4.207 4.340 0.000 0.000 0.201 80 Q C 0.221 176.257 176.000 0.060 0.000 0.955 80 Q CA 1.089 56.933 55.803 0.068 0.000 0.870 80 Q CB 0.542 29.314 28.738 0.058 0.000 0.945 80 Q HN 0.572 nan 8.270 nan 0.000 0.461 81 D N 0.501 120.934 120.400 0.054 0.000 2.249 81 D HA -0.096 4.544 4.640 0.000 0.000 0.205 81 D C 1.046 177.393 176.300 0.079 0.000 0.962 81 D CA 0.638 54.671 54.000 0.056 0.000 0.860 81 D CB 0.140 40.964 40.800 0.040 0.000 0.955 81 D HN 0.303 nan 8.370 nan 0.000 0.505 82 D N 0.853 121.298 120.400 0.076 0.000 2.097 82 D HA -0.115 4.525 4.640 0.000 0.000 0.197 82 D C 2.144 178.499 176.300 0.091 0.000 0.984 82 D CA 0.294 54.351 54.000 0.095 0.000 0.826 82 D CB -0.368 40.480 40.800 0.081 0.000 0.973 82 D HN 0.125 nan 8.370 nan 0.000 0.460 83 L N 0.906 122.171 121.223 0.070 0.000 2.191 83 L HA 0.022 4.362 4.340 0.000 0.000 0.212 83 L C 2.001 178.862 176.870 -0.014 0.000 1.103 83 L CA 1.688 56.542 54.840 0.023 0.000 0.769 83 L CB -0.755 41.346 42.059 0.070 0.000 0.908 83 L HN 0.042 nan 8.230 nan 0.000 0.438 84 G N -1.834 106.982 108.800 0.027 0.000 2.424 84 G HA2 -0.338 3.622 3.960 0.000 0.000 0.214 84 G HA3 -0.338 3.622 3.960 0.000 0.000 0.214 84 G C 1.505 176.406 174.900 0.003 0.000 1.202 84 G CA 0.852 45.960 45.100 0.014 0.000 0.793 84 G HN 0.570 nan 8.290 nan 0.000 0.534 85 H N 1.268 120.325 119.070 -0.022 0.000 2.289 85 H HA -0.022 4.534 4.556 0.000 0.000 0.296 85 H C 2.695 178.000 175.328 -0.039 0.000 1.091 85 H CA 2.289 58.323 56.048 -0.023 0.000 1.274 85 H CB -0.377 29.378 29.762 -0.011 0.000 1.364 85 H HN 0.292 nan 8.280 nan 0.000 0.490 86 A N 0.510 123.290 122.820 -0.067 0.000 1.978 86 A HA -0.110 4.210 4.320 0.000 0.000 0.220 86 A C 2.495 179.956 177.584 -0.205 0.000 1.170 86 A CA 1.744 53.702 52.037 -0.131 0.000 0.636 86 A CB -1.200 17.750 19.000 -0.083 0.000 0.810 86 A HN 0.634 nan 8.150 nan 0.000 0.448 87 A N -2.130 120.576 122.820 -0.191 0.000 2.167 87 A HA 0.391 4.711 4.320 0.000 0.000 0.214 87 A C 1.826 179.315 177.584 -0.158 0.000 1.151 87 A CA 1.316 53.245 52.037 -0.179 0.000 0.735 87 A CB -0.771 18.142 19.000 -0.145 0.000 0.802 87 A HN 1.916 nan 8.150 nan 0.000 0.467 88 G N -1.751 106.926 108.800 -0.204 0.000 2.144 88 G HA2 -0.162 3.798 3.960 0.000 0.000 0.218 88 G HA3 -0.162 3.798 3.960 0.000 0.000 0.218 88 G C -0.022 174.801 174.900 -0.128 0.000 0.988 88 G CA 0.135 45.122 45.100 -0.188 0.000 0.659 88 G HN 0.378 nan 8.290 nan 0.000 0.522 89 L N 0.063 121.225 121.223 -0.102 0.000 2.343 89 L HA 0.483 4.823 4.340 0.000 0.000 0.275 89 L C 1.503 178.369 176.870 -0.007 0.000 1.056 89 L CA -0.490 54.324 54.840 -0.044 0.000 0.804 89 L CB 1.530 43.573 42.059 -0.027 0.000 1.203 89 L HN 0.268 nan 8.230 nan 0.000 0.440 90 E N 0.984 121.190 120.200 0.011 0.000 2.481 90 E HA 0.028 4.378 4.350 0.000 0.000 0.195 90 E C 0.013 176.637 176.600 0.040 0.000 1.047 90 E CA 0.150 56.573 56.400 0.038 0.000 0.867 90 E CB 0.592 30.307 29.700 0.025 0.000 0.858 90 E HN 0.416 nan 8.360 nan 0.000 0.513 91 V N -0.674 119.256 119.914 0.027 0.000 3.284 91 V HA 0.498 4.618 4.120 0.000 0.000 0.309 91 V C 0.930 177.043 176.094 0.031 0.000 1.190 91 V CA -0.471 61.844 62.300 0.026 0.000 1.038 91 V CB 1.454 33.287 31.823 0.016 0.000 1.198 91 V HN 0.224 nan 8.190 nan 0.000 0.465 92 G N -0.144 108.673 108.800 0.029 0.000 2.525 92 G HA2 0.526 4.486 3.960 0.000 0.000 0.287 92 G HA3 0.526 4.486 3.960 0.000 0.000 0.287 92 G C -0.574 174.341 174.900 0.026 0.000 1.350 92 G CA -0.109 45.011 45.100 0.034 0.000 1.039 92 G HN 0.775 nan 8.290 nan 0.000 0.513 93 S N -2.168 113.550 115.700 0.030 0.000 2.626 93 S HA 0.496 4.966 4.470 0.000 0.000 0.275 93 S C 0.794 175.417 174.600 0.040 0.000 1.175 93 S CA 0.377 58.592 58.200 0.025 0.000 0.982 93 S CB 1.205 64.411 63.200 0.009 0.000 1.093 93 S HN 1.229 nan 8.310 nan 0.000 0.472 94 A N 3.613 126.455 122.820 0.036 0.000 1.902 94 A HA 0.590 4.910 4.320 0.000 0.000 0.217 94 A C 1.080 178.693 177.584 0.048 0.000 1.181 94 A CA 1.424 53.485 52.037 0.040 0.000 0.623 94 A CB -0.460 18.554 19.000 0.024 0.000 0.818 94 A HN 1.561 nan 8.150 nan 0.000 0.443 95 A N -2.506 120.339 122.820 0.042 0.000 2.587 95 A HA 0.776 5.096 4.320 0.000 0.000 0.293 95 A C -0.602 177.019 177.584 0.061 0.000 1.087 95 A CA 0.029 52.102 52.037 0.060 0.000 0.692 95 A CB 0.968 19.976 19.000 0.013 0.000 1.291 95 A HN 1.708 nan 8.150 nan 0.000 0.407 96 A N -0.307 122.579 122.820 0.110 0.000 2.549 96 A HA 0.936 5.256 4.320 0.000 0.000 0.297 96 A C -0.586 177.103 177.584 0.175 0.000 1.061 96 A CA 0.055 52.133 52.037 0.069 0.000 0.690 96 A CB 1.419 20.377 19.000 -0.069 0.000 1.287 96 A HN 2.539 nan 8.150 nan 0.000 0.402 97 A N 0.892 123.780 122.820 0.113 0.000 2.359 97 A HA 0.628 4.948 4.320 0.000 0.000 0.303 97 A C -0.825 176.831 177.584 0.120 0.000 1.066 97 A CA -0.426 51.704 52.037 0.154 0.000 0.730 97 A CB 1.180 20.234 19.000 0.089 0.000 1.211 97 A HN 1.365 nan 8.150 nan 0.000 0.439 98 V N 2.952 122.978 119.914 0.187 0.000 2.313 98 V HA 0.169 4.289 4.120 0.000 0.000 0.252 98 V C 1.067 177.211 176.094 0.082 0.000 1.112 98 V CA 0.270 62.646 62.300 0.126 0.000 0.984 98 V CB 0.489 32.429 31.823 0.195 0.000 1.157 98 V HN 0.887 nan 8.190 nan 0.000 0.493 99 T N 4.355 118.939 114.554 0.050 0.000 3.185 99 T HA 0.237 4.587 4.350 0.000 0.000 0.287 99 T C -0.317 174.399 174.700 0.027 0.000 1.051 99 T CA -0.097 62.024 62.100 0.035 0.000 1.051 99 T CB -1.147 67.735 68.868 0.024 0.000 1.034 99 T HN 0.906 nan 8.240 nan 0.000 0.685 100 D N 2.243 122.661 120.400 0.030 0.000 4.520 100 D HA -0.061 4.579 4.640 0.000 0.000 0.245 100 D C 0.489 176.803 176.300 0.024 0.000 1.068 100 D CA 0.762 54.776 54.000 0.022 0.000 1.211 100 D CB -1.077 39.732 40.800 0.015 0.000 0.818 100 D HN 0.836 nan 8.370 nan 0.000 0.392 101 A N 1.580 124.418 122.820 0.030 0.000 2.290 101 A HA 0.581 4.901 4.320 0.000 0.000 0.308 101 A C 1.176 178.771 177.584 0.018 0.000 1.246 101 A CA 0.675 52.730 52.037 0.031 0.000 0.929 101 A CB 0.223 19.244 19.000 0.036 0.000 1.125 101 A HN 1.256 nan 8.150 nan 0.000 0.522 102 G N -3.797 105.013 108.800 0.016 0.000 2.334 102 G HA2 0.628 4.588 3.960 0.000 0.000 0.290 102 G HA3 0.628 4.588 3.960 0.000 0.000 0.290 102 G C 0.129 175.035 174.900 0.009 0.000 1.310 102 G CA 0.730 45.836 45.100 0.009 0.000 1.308 102 G HN 2.372 nan 8.290 nan 0.000 0.612 103 A N 0.173 122.998 122.820 0.008 0.000 2.822 103 A HA 0.224 4.544 4.320 0.000 0.000 0.287 103 A C 1.393 178.984 177.584 0.012 0.000 1.479 103 A CA 2.351 54.393 52.037 0.008 0.000 0.779 103 A CB -1.276 17.727 19.000 0.006 0.000 1.022 103 A HN 2.710 nan 8.150 nan 0.000 0.532 104 A N -2.642 120.187 122.820 0.016 0.000 2.584 104 A HA 0.721 5.041 4.320 0.000 0.000 0.220 104 A C 1.532 179.130 177.584 0.022 0.000 1.182 104 A CA 1.282 53.332 52.037 0.021 0.000 1.043 104 A CB -0.889 18.129 19.000 0.031 0.000 1.164 104 A HN 2.111 nan 8.150 nan 0.000 0.506 105 A N 0.065 122.895 122.820 0.016 0.000 2.131 105 A HA 0.014 4.334 4.320 0.000 0.000 0.220 105 A C 1.981 179.569 177.584 0.007 0.000 1.158 105 A CA 2.615 54.660 52.037 0.013 0.000 0.665 105 A CB -0.639 18.366 19.000 0.009 0.000 0.795 105 A HN 0.425 nan 8.150 nan 0.000 0.460 106 T N -0.707 113.851 114.554 0.006 0.000 2.739 106 T HA -0.035 4.315 4.350 0.000 0.000 0.246 106 T C 1.921 176.622 174.700 0.002 0.000 1.058 106 T CA 1.254 63.355 62.100 0.002 0.000 1.184 106 T CB -0.737 68.132 68.868 0.002 0.000 0.887 106 T HN 0.115 nan 8.240 nan 0.000 0.408 107 V N 2.711 122.630 119.914 0.008 0.000 2.277 107 V HA -0.227 3.893 4.120 0.000 0.000 0.253 107 V C 2.519 178.619 176.094 0.010 0.000 1.067 107 V CA 2.067 64.373 62.300 0.011 0.000 1.047 107 V CB -1.110 30.725 31.823 0.021 0.000 0.649 107 V HN 0.358 nan 8.190 nan 0.000 0.447 108 L N 0.599 121.834 121.223 0.019 0.000 1.971 108 L HA -0.233 4.107 4.340 0.000 0.000 0.215 108 L C 2.504 179.367 176.870 -0.011 0.000 1.072 108 L CA 2.723 57.575 54.840 0.020 0.000 0.758 108 L CB -1.057 41.025 42.059 0.038 0.000 0.889 108 L HN 0.511 nan 8.230 nan 0.000 0.433 109 E N -0.514 119.678 120.200 -0.012 0.000 2.130 109 E HA -0.301 4.049 4.350 0.000 0.000 0.196 109 E C 1.931 178.507 176.600 -0.040 0.000 0.998 109 E CA 1.937 58.321 56.400 -0.027 0.000 0.806 109 E CB -0.173 29.515 29.700 -0.020 0.000 0.738 109 E HN 0.773 nan 8.360 nan 0.000 0.459 110 E N 0.107 120.288 120.200 -0.032 0.000 2.152 110 E HA -0.119 4.231 4.350 0.000 0.000 0.192 110 E C 2.220 178.789 176.600 -0.053 0.000 0.983 110 E CA 0.833 57.210 56.400 -0.038 0.000 0.818 110 E CB -0.019 29.666 29.700 -0.025 0.000 0.758 110 E HN 0.409 nan 8.360 nan 0.000 0.467 111 I N 1.356 121.896 120.570 -0.050 0.000 2.252 111 I HA -0.236 3.934 4.170 0.000 0.000 0.245 111 I C 2.573 178.621 176.117 -0.115 0.000 1.102 111 I CA 0.858 62.117 61.300 -0.069 0.000 1.385 111 I CB -0.358 37.609 38.000 -0.055 0.000 1.064 111 I HN 0.076 nan 8.210 nan 0.000 0.414 112 A N 0.487 123.236 122.820 -0.117 0.000 1.978 112 A HA -0.234 4.086 4.320 0.000 0.000 0.220 112 A C 1.925 179.414 177.584 -0.157 0.000 1.170 112 A CA 1.984 53.930 52.037 -0.152 0.000 0.636 112 A CB -0.504 18.425 19.000 -0.118 0.000 0.810 112 A HN 0.402 nan 8.150 nan 0.000 0.448 113 D N -0.274 120.054 120.400 -0.119 0.000 2.120 113 D HA -0.075 4.565 4.640 0.000 0.000 0.202 113 D C 1.854 178.077 176.300 -0.129 0.000 0.972 113 D CA 1.181 55.113 54.000 -0.112 0.000 0.837 113 D CB -0.315 40.438 40.800 -0.079 0.000 0.989 113 D HN 0.457 nan 8.370 nan 0.000 0.469 114 K N 0.757 121.089 120.400 -0.115 0.000 2.074 114 K HA -0.118 4.202 4.320 0.000 0.000 0.209 114 K C 2.218 178.718 176.600 -0.168 0.000 1.048 114 K CA 0.888 57.107 56.287 -0.113 0.000 0.926 114 K CB -0.117 32.333 32.500 -0.083 0.000 0.713 114 K HN 0.015 nan 8.250 nan 0.000 0.444 115 V N 1.584 121.362 119.914 -0.225 0.000 2.379 115 V HA -0.158 3.962 4.120 0.000 0.000 0.245 115 V C 2.160 177.997 176.094 -0.429 0.000 1.044 115 V CA 1.470 63.551 62.300 -0.366 0.000 1.036 115 V CB -0.344 31.226 31.823 -0.421 0.000 0.664 115 V HN 0.262 nan 8.190 nan 0.000 0.453 116 E N 0.346 120.347 120.200 -0.331 0.000 2.219 116 E HA -0.252 4.098 4.350 0.000 0.000 0.198 116 E C 2.127 178.588 176.600 -0.232 0.000 0.998 116 E CA 1.433 57.661 56.400 -0.285 0.000 0.818 116 E CB -0.069 29.511 29.700 -0.201 0.000 0.741 116 E HN 0.721 nan 8.360 nan 0.000 0.477 117 E N -0.052 120.028 120.200 -0.200 0.000 2.250 117 E HA -0.068 4.282 4.350 0.000 0.000 0.192 117 E C 1.676 178.181 176.600 -0.160 0.000 0.986 117 E CA -0.061 56.251 56.400 -0.147 0.000 0.849 117 E CB 0.058 29.692 29.700 -0.109 0.000 0.797 117 E HN 0.015 nan 8.360 nan 0.000 0.482 118 L N 1.115 122.202 121.223 -0.228 0.000 2.622 118 L HA 0.011 4.351 4.340 0.000 0.000 0.233 118 L C 0.708 177.418 176.870 -0.267 0.000 1.156 118 L CA 0.666 55.371 54.840 -0.226 0.000 0.866 118 L CB -0.709 41.179 42.059 -0.285 0.000 0.980 118 L HN 0.061 nan 8.230 nan 0.000 0.448 119 R N 0.000 120.341 120.500 -0.265 0.000 2.786 119 R HA 0.000 4.340 4.340 0.000 0.000 0.208 119 R CA 0.000 55.981 56.100 -0.198 0.000 0.921 119 R CB 0.000 30.255 30.300 -0.074 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535