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 1pt1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIRTMLQGKL ARVKVTHADL HYEGSCAIDQ DFLDAAGILE NEAIDIWNVT DATA SEQUENCE NGKRFSTYAI AAERGSRIIS VNGAAAHCAS VGDIVIIASF VTMPDEEART DATA SEQUENCE WRPNVAYFEG DNEMK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 I N 2.871 123.433 120.570 -0.012 0.000 2.336 2 I HA 0.540 4.710 4.170 0.001 0.000 0.292 2 I C -0.081 176.025 176.117 -0.019 0.000 0.991 2 I CA -0.321 60.967 61.300 -0.020 0.000 1.227 2 I CB 1.383 39.368 38.000 -0.024 0.000 1.366 2 I HN 0.730 nan 8.210 nan 0.000 0.466 3 R N 3.770 124.256 120.500 -0.024 0.000 2.536 3 R HA 0.517 4.857 4.340 0.001 0.000 0.279 3 R C -0.435 175.851 176.300 -0.023 0.000 1.001 3 R CA -0.601 55.490 56.100 -0.015 0.000 1.027 3 R CB 1.389 31.686 30.300 -0.005 0.000 1.096 3 R HN 0.461 nan 8.270 nan 0.000 0.502 4 T N 3.563 118.119 114.554 0.004 0.000 2.749 4 T HA 0.459 4.809 4.350 0.001 0.000 0.287 4 T C 0.040 174.814 174.700 0.124 0.000 0.970 4 T CA -0.491 61.631 62.100 0.036 0.000 0.980 4 T CB 0.676 69.547 68.868 0.005 0.000 0.924 4 T HN 0.139 nan 8.240 nan 0.000 0.456 5 M N 2.983 122.669 119.600 0.144 0.000 2.530 5 M HA 0.429 4.909 4.480 0.001 0.000 0.307 5 M C -0.474 175.976 176.300 0.250 0.000 1.161 5 M CA -1.494 53.909 55.300 0.171 0.000 0.903 5 M CB 1.657 34.199 32.600 -0.098 0.000 1.711 5 M HN 0.450 nan 8.290 nan 0.000 0.451 6 L N 3.331 124.674 121.223 0.200 0.000 2.584 6 L HA -0.041 4.299 4.340 0.001 0.000 0.272 6 L C 1.388 178.304 176.870 0.077 0.000 1.195 6 L CA 0.962 55.657 54.840 -0.242 0.000 0.920 6 L CB 0.244 42.222 42.059 -0.134 0.000 1.173 6 L HN 0.766 nan 8.230 nan 0.000 0.489 7 Q N 3.869 123.625 119.800 -0.074 0.000 2.123 7 Q HA 0.220 4.560 4.340 0.001 0.000 0.196 7 Q C 0.365 176.426 176.000 0.102 0.000 0.958 7 Q CA 1.076 56.988 55.803 0.183 0.000 0.841 7 Q CB 0.498 29.272 28.738 0.060 0.000 0.915 7 Q HN 0.862 nan 8.270 nan 0.000 0.455 8 G N 0.313 109.059 108.800 -0.090 0.000 2.547 8 G HA2 0.453 4.414 3.960 0.001 0.000 0.291 8 G HA3 0.453 4.414 3.960 0.001 0.000 0.291 8 G C -1.915 172.880 174.900 -0.175 0.000 1.471 8 G CA -0.414 44.625 45.100 -0.102 0.000 0.798 8 G HN 0.147 nan 8.290 nan 0.000 0.504 9 K N -0.360 119.946 120.400 -0.157 0.000 2.546 9 K HA 0.672 4.993 4.320 0.001 0.000 0.264 9 K C -1.761 174.757 176.600 -0.136 0.000 0.937 9 K CA -1.008 55.176 56.287 -0.171 0.000 0.833 9 K CB 1.877 34.283 32.500 -0.157 0.000 1.378 9 K HN 0.418 nan 8.250 nan 0.000 0.432 10 L N 2.584 123.740 121.223 -0.112 0.000 2.294 10 L HA 0.575 4.916 4.340 0.001 0.000 0.283 10 L C -0.447 176.392 176.870 -0.051 0.000 1.015 10 L CA -0.933 53.887 54.840 -0.033 0.000 0.831 10 L CB 1.718 43.685 42.059 -0.152 0.000 1.217 10 L HN 0.828 nan 8.230 nan 0.000 0.420 11 A N 4.145 127.001 122.820 0.059 0.000 2.249 11 A HA 0.629 4.949 4.320 0.001 0.000 0.314 11 A C 0.549 178.248 177.584 0.191 0.000 1.290 11 A CA -0.415 51.683 52.037 0.102 0.000 0.893 11 A CB 0.191 19.259 19.000 0.114 0.000 1.165 11 A HN 0.883 nan 8.150 nan 0.000 0.530 12 R N 0.126 120.682 120.500 0.093 0.000 3.418 12 R HA -0.135 4.205 4.340 0.001 0.000 0.274 12 R C 0.148 176.450 176.300 0.003 0.000 1.108 12 R CA 0.620 56.767 56.100 0.078 0.000 0.741 12 R CB -2.698 27.682 30.300 0.133 0.000 1.223 12 R HN 1.126 nan 8.270 nan 0.000 0.434 13 V N -1.882 117.918 119.914 -0.190 0.000 3.003 13 V HA 0.403 4.524 4.120 0.001 0.000 0.305 13 V C 0.725 176.734 176.094 -0.141 0.000 1.078 13 V CA -0.409 61.684 62.300 -0.346 0.000 1.083 13 V CB 1.425 32.868 31.823 -0.633 0.000 1.039 13 V HN 0.163 nan 8.190 nan 0.000 0.481 14 K N 2.011 122.351 120.400 -0.100 0.000 2.182 14 K HA 0.622 4.943 4.320 0.001 0.000 0.262 14 K C -1.015 175.574 176.600 -0.018 0.000 0.957 14 K CA -0.834 55.435 56.287 -0.030 0.000 0.842 14 K CB 2.109 34.610 32.500 0.001 0.000 1.099 14 K HN 0.620 nan 8.250 nan 0.000 0.438 15 V N 2.809 122.723 119.914 -0.001 0.000 2.529 15 V HA -0.052 4.068 4.120 0.001 0.000 0.292 15 V C 1.446 177.554 176.094 0.022 0.000 1.028 15 V CA 0.520 62.827 62.300 0.012 0.000 1.074 15 V CB 0.765 32.600 31.823 0.020 0.000 0.958 15 V HN 1.051 nan 8.190 nan 0.000 0.481 16 T N 0.240 114.814 114.554 0.034 0.000 2.990 16 T HA 0.170 4.521 4.350 0.001 0.000 0.250 16 T C 0.327 175.072 174.700 0.075 0.000 1.041 16 T CA 0.235 62.358 62.100 0.039 0.000 1.010 16 T CB 0.055 68.941 68.868 0.031 0.000 1.003 16 T HN 0.676 nan 8.240 nan 0.000 0.499 17 H N 0.250 119.280 119.070 -0.066 0.000 3.046 17 H HA 0.699 5.255 4.556 0.001 0.000 0.363 17 H C -1.881 173.374 175.328 -0.121 0.000 1.203 17 H CA -0.751 55.228 56.048 -0.115 0.000 1.169 17 H CB 1.860 31.527 29.762 -0.158 0.000 1.851 17 H HN 0.300 nan 8.280 nan 0.000 0.546 18 A N 4.129 126.782 122.820 -0.277 0.000 2.604 18 A HA 0.417 4.737 4.320 0.001 0.000 0.285 18 A C -1.754 175.604 177.584 -0.377 0.000 1.095 18 A CA -0.601 51.250 52.037 -0.310 0.000 0.842 18 A CB 0.786 19.705 19.000 -0.134 0.000 1.385 18 A HN 0.569 nan 8.150 nan 0.000 0.404 19 D N 2.735 122.844 120.400 -0.485 0.000 2.863 19 D HA 0.385 5.026 4.640 0.001 0.000 0.245 19 D C 0.835 177.049 176.300 -0.144 0.000 1.211 19 D CA -0.458 53.360 54.000 -0.303 0.000 0.888 19 D CB 1.870 42.407 40.800 -0.439 0.000 1.483 19 D HN 0.362 nan 8.370 nan 0.000 0.533 20 L N 2.554 123.674 121.223 -0.171 0.000 2.127 20 L HA -0.176 4.165 4.340 0.001 0.000 0.211 20 L C 1.478 178.212 176.870 -0.227 0.000 1.089 20 L CA 1.269 55.953 54.840 -0.259 0.000 0.757 20 L CB -0.252 41.532 42.059 -0.457 0.000 0.899 20 L HN 0.499 nan 8.230 nan 0.000 0.434 21 H N -3.276 115.859 119.070 0.109 0.000 2.544 21 H HA 0.063 4.620 4.556 0.001 0.000 0.269 21 H C -0.046 175.367 175.328 0.142 0.000 0.970 21 H CA -0.162 55.957 56.048 0.119 0.000 1.219 21 H CB 0.044 29.875 29.762 0.115 0.000 1.421 21 H HN 0.097 nan 8.280 nan 0.000 0.555 22 Y N 1.665 121.992 120.300 0.045 0.000 2.299 22 Y HA 0.026 4.577 4.550 0.001 0.000 0.335 22 Y C 0.974 176.868 175.900 -0.009 0.000 1.287 22 Y CA -1.242 56.865 58.100 0.012 0.000 1.424 22 Y CB 0.287 38.724 38.460 -0.040 0.000 1.326 22 Y HN 0.158 nan 8.280 nan 0.000 0.567 23 E N 0.438 120.715 120.200 0.128 0.000 2.534 23 E HA 0.056 4.407 4.350 0.001 0.000 0.264 23 E C 0.072 176.698 176.600 0.043 0.000 0.981 23 E CA 0.092 56.538 56.400 0.077 0.000 0.948 23 E CB 0.297 30.040 29.700 0.072 0.000 0.934 23 E HN 0.827 nan 8.360 nan 0.000 0.459 24 G N 3.161 111.986 108.800 0.041 0.000 2.519 24 G HA2 0.382 4.342 3.960 0.001 0.000 0.306 24 G HA3 0.382 4.342 3.960 0.001 0.000 0.306 24 G C -0.635 174.193 174.900 -0.120 0.000 0.965 24 G CA 0.423 45.526 45.100 0.005 0.000 1.291 24 G HN 0.612 nan 8.290 nan 0.000 0.450 25 S N -0.390 115.173 115.700 -0.229 0.000 2.654 25 S HA 0.404 4.874 4.470 0.001 0.000 0.267 25 S C -1.335 173.116 174.600 -0.248 0.000 1.151 25 S CA -0.793 57.096 58.200 -0.518 0.000 0.873 25 S CB 1.209 63.917 63.200 -0.821 0.000 1.181 25 S HN 1.088 nan 8.310 nan 0.000 0.489 26 C N 1.953 121.104 119.300 -0.249 0.000 2.346 26 C HA 0.866 5.327 4.460 0.001 0.000 0.326 26 C C 0.369 175.300 174.990 -0.098 0.000 1.224 26 C CA 0.460 59.409 59.018 -0.116 0.000 1.408 26 C CB -0.341 27.353 27.740 -0.078 0.000 2.089 26 C HN 1.312 nan 8.230 nan 0.000 0.456 27 A N 6.712 129.499 122.820 -0.056 0.000 2.289 27 A HA 0.803 5.123 4.320 0.001 0.000 0.298 27 A C -0.627 176.942 177.584 -0.024 0.000 1.208 27 A CA -0.253 51.767 52.037 -0.028 0.000 0.845 27 A CB 0.231 19.235 19.000 0.006 0.000 1.125 27 A HN 0.890 nan 8.150 nan 0.000 0.517 28 I N 2.000 122.553 120.570 -0.029 0.000 2.499 28 I HA 0.171 4.342 4.170 0.001 0.000 0.288 28 I C -0.504 175.546 176.117 -0.113 0.000 1.048 28 I CA -0.848 60.434 61.300 -0.029 0.000 1.062 28 I CB 1.972 39.984 38.000 0.020 0.000 1.238 28 I HN 0.672 nan 8.210 nan 0.000 0.426 29 D N 4.917 125.140 120.400 -0.295 0.000 2.772 29 D HA -0.172 4.468 4.640 0.001 0.000 0.227 29 D C 1.025 177.131 176.300 -0.323 0.000 1.114 29 D CA 0.734 54.436 54.000 -0.497 0.000 0.832 29 D CB 1.040 41.119 40.800 -1.201 0.000 1.154 29 D HN 0.553 nan 8.370 nan 0.000 0.514 30 Q N 3.106 122.800 119.800 -0.176 0.000 2.197 30 Q HA -0.197 4.143 4.340 0.001 0.000 0.207 30 Q C 0.980 176.961 176.000 -0.032 0.000 0.984 30 Q CA 1.875 57.635 55.803 -0.071 0.000 0.869 30 Q CB 0.012 28.722 28.738 -0.047 0.000 0.906 30 Q HN 0.521 nan 8.270 nan 0.000 0.426 31 D N -0.889 119.466 120.400 -0.074 0.000 2.149 31 D HA -0.158 4.482 4.640 0.001 0.000 0.198 31 D C 1.401 177.849 176.300 0.246 0.000 0.990 31 D CA 1.014 55.045 54.000 0.051 0.000 0.839 31 D CB -0.199 40.631 40.800 0.049 0.000 0.948 31 D HN 0.295 nan 8.370 nan 0.000 0.460 32 F N 0.687 120.686 119.950 0.082 0.000 2.128 32 F HA 0.016 4.543 4.527 0.001 0.000 0.295 32 F C 2.490 178.327 175.800 0.062 0.000 1.100 32 F CA 0.175 58.250 58.000 0.124 0.000 1.260 32 F CB -1.291 37.766 39.000 0.094 0.000 1.009 32 F HN -0.048 nan 8.300 nan 0.000 0.476 33 L N -0.186 121.160 121.223 0.205 0.000 2.042 33 L HA -0.249 4.092 4.340 0.001 0.000 0.210 33 L C 2.220 179.140 176.870 0.085 0.000 1.076 33 L CA 1.460 56.363 54.840 0.105 0.000 0.749 33 L CB -0.779 41.314 42.059 0.056 0.000 0.893 33 L HN 0.044 nan 8.230 nan 0.000 0.432 34 D N 0.292 120.742 120.400 0.083 0.000 2.116 34 D HA -0.201 4.440 4.640 0.001 0.000 0.193 34 D C 2.220 178.555 176.300 0.058 0.000 0.998 34 D CA 1.696 55.733 54.000 0.061 0.000 0.836 34 D CB -0.129 40.704 40.800 0.055 0.000 0.951 34 D HN 0.341 nan 8.370 nan 0.000 0.449 35 A N 0.517 123.388 122.820 0.084 0.000 1.933 35 A HA 0.029 4.350 4.320 0.001 0.000 0.218 35 A C 2.136 179.728 177.584 0.014 0.000 1.175 35 A CA 2.039 54.103 52.037 0.046 0.000 0.628 35 A CB -0.410 18.625 19.000 0.058 0.000 0.814 35 A HN 0.243 nan 8.150 nan 0.000 0.444 36 A N -2.104 120.736 122.820 0.034 0.000 2.275 36 A HA 0.437 4.758 4.320 0.001 0.000 0.212 36 A C 1.752 179.338 177.584 0.003 0.000 1.201 36 A CA 1.103 53.138 52.037 -0.004 0.000 0.843 36 A CB -0.773 18.224 19.000 -0.005 0.000 0.873 36 A HN 1.841 nan 8.150 nan 0.000 0.492 37 G N -0.395 108.419 108.800 0.023 0.000 2.166 37 G HA2 -0.252 3.708 3.960 0.001 0.000 0.260 37 G HA3 -0.252 3.708 3.960 0.001 0.000 0.260 37 G C 0.146 175.067 174.900 0.035 0.000 0.986 37 G CA 0.496 45.617 45.100 0.036 0.000 0.683 37 G HN 0.500 nan 8.290 nan 0.000 0.527 38 I N 0.765 121.351 120.570 0.025 0.000 2.474 38 I HA 0.379 4.550 4.170 0.001 0.000 0.287 38 I C 0.970 177.105 176.117 0.031 0.000 1.048 38 I CA -0.501 60.810 61.300 0.019 0.000 1.383 38 I CB 0.880 38.882 38.000 0.003 0.000 1.412 38 I HN -0.023 nan 8.210 nan 0.000 0.531 39 L N 4.860 126.103 121.223 0.034 0.000 2.334 39 L HA 0.373 4.714 4.340 0.001 0.000 0.275 39 L C 0.285 177.186 176.870 0.051 0.000 1.036 39 L CA -0.851 54.012 54.840 0.039 0.000 0.807 39 L CB 1.236 43.317 42.059 0.036 0.000 1.231 39 L HN 0.537 nan 8.230 nan 0.000 0.438 40 E N 2.384 122.615 120.200 0.052 0.000 2.652 40 E HA -0.137 4.213 4.350 0.001 0.000 0.255 40 E C 0.104 176.755 176.600 0.085 0.000 0.952 40 E CA 0.562 57.005 56.400 0.071 0.000 0.947 40 E CB 0.084 29.817 29.700 0.055 0.000 0.912 40 E HN 0.625 nan 8.360 nan 0.000 0.489 41 N N 1.789 120.580 118.700 0.153 0.000 2.948 41 N HA -0.230 4.510 4.740 0.001 0.000 0.239 41 N C -0.756 174.809 175.510 0.092 0.000 0.954 41 N CA 1.235 54.363 53.050 0.129 0.000 0.941 41 N CB -1.101 37.390 38.487 0.007 0.000 1.101 41 N HN 0.745 nan 8.380 nan 0.000 0.579 42 E N 0.688 120.955 120.200 0.112 0.000 2.331 42 E HA 0.515 4.865 4.350 0.001 0.000 0.272 42 E C 0.229 176.900 176.600 0.118 0.000 1.036 42 E CA -0.229 56.220 56.400 0.082 0.000 0.864 42 E CB 0.759 30.492 29.700 0.055 0.000 1.035 42 E HN 0.273 nan 8.360 nan 0.000 0.408 43 A N 4.948 127.824 122.820 0.094 0.000 2.546 43 A HA 0.314 4.634 4.320 0.001 0.000 0.243 43 A C 0.100 177.725 177.584 0.068 0.000 1.063 43 A CA 0.152 52.250 52.037 0.101 0.000 0.757 43 A CB -0.394 18.654 19.000 0.080 0.000 0.991 43 A HN 0.596 nan 8.150 nan 0.000 0.503 44 I N -0.914 119.676 120.570 0.034 0.000 2.865 44 I HA 0.593 4.764 4.170 0.001 0.000 0.302 44 I C -1.380 174.660 176.117 -0.128 0.000 1.140 44 I CA -1.114 60.153 61.300 -0.056 0.000 1.021 44 I CB 2.444 40.379 38.000 -0.109 0.000 1.233 44 I HN 0.320 nan 8.210 nan 0.000 0.427 45 D N 5.249 125.506 120.400 -0.238 0.000 2.163 45 D HA 0.609 5.250 4.640 0.001 0.000 0.248 45 D C -0.498 175.330 176.300 -0.786 0.000 1.035 45 D CA 0.035 53.778 54.000 -0.429 0.000 0.872 45 D CB 2.724 43.300 40.800 -0.373 0.000 1.183 45 D HN 0.449 nan 8.370 nan 0.000 0.445 46 I N 1.570 121.614 120.570 -0.878 0.000 2.418 46 I HA 0.271 4.442 4.170 0.001 0.000 0.287 46 I C -0.762 175.008 176.117 -0.577 0.000 1.008 46 I CA -0.854 59.918 61.300 -0.880 0.000 1.104 46 I CB 1.693 39.044 38.000 -1.082 0.000 1.264 46 I HN 0.096 nan 8.210 nan 0.000 0.438 47 W N 5.058 126.244 121.300 -0.190 0.000 2.318 47 W HA 0.319 4.979 4.660 0.001 0.000 0.315 47 W C -0.003 176.504 176.519 -0.019 0.000 1.033 47 W CA -1.025 56.279 57.345 -0.069 0.000 1.275 47 W CB 0.765 30.211 29.460 -0.023 0.000 1.250 47 W HN 0.398 nan 8.180 nan 0.000 0.421 48 N N 2.485 121.330 118.700 0.243 0.000 2.437 48 N HA 0.115 4.855 4.740 0.001 0.000 0.243 48 N C 0.729 176.325 175.510 0.143 0.000 1.041 48 N CA 0.036 53.193 53.050 0.178 0.000 0.940 48 N CB 1.518 40.131 38.487 0.211 0.000 1.133 48 N HN 0.124 nan 8.380 nan 0.000 0.506 49 V N 3.200 123.185 119.914 0.118 0.000 2.407 49 V HA -0.192 3.928 4.120 0.001 0.000 0.248 49 V C 2.035 178.172 176.094 0.071 0.000 1.055 49 V CA 1.791 64.146 62.300 0.092 0.000 1.049 49 V CB -0.626 31.247 31.823 0.083 0.000 0.662 49 V HN 0.640 nan 8.190 nan 0.000 0.455 50 T N 1.576 116.171 114.554 0.069 0.000 2.737 50 T HA -0.116 4.234 4.350 0.001 0.000 0.265 50 T C 1.532 176.264 174.700 0.054 0.000 1.038 50 T CA 1.834 63.966 62.100 0.055 0.000 1.144 50 T CB -0.309 68.589 68.868 0.050 0.000 0.866 50 T HN 0.735 nan 8.240 nan 0.000 0.434 51 N N -0.075 118.665 118.700 0.068 0.000 2.184 51 N HA 0.251 4.992 4.740 0.001 0.000 0.206 51 N C 1.264 176.816 175.510 0.071 0.000 1.151 51 N CA 0.781 53.869 53.050 0.062 0.000 0.878 51 N CB 0.069 38.591 38.487 0.059 0.000 1.014 51 N HN 0.424 nan 8.380 nan 0.000 0.512 52 G N 0.316 109.166 108.800 0.084 0.000 2.212 52 G HA2 -0.356 3.605 3.960 0.001 0.000 0.266 52 G HA3 -0.356 3.605 3.960 0.001 0.000 0.266 52 G C -0.165 174.802 174.900 0.112 0.000 0.978 52 G CA 0.523 45.672 45.100 0.082 0.000 0.632 52 G HN 0.494 nan 8.290 nan 0.000 0.537 53 K N 0.480 120.969 120.400 0.148 0.000 2.355 53 K HA 0.483 4.804 4.320 0.001 0.000 0.270 53 K C 0.536 177.320 176.600 0.307 0.000 1.003 53 K CA 0.202 56.611 56.287 0.204 0.000 0.957 53 K CB 0.435 33.057 32.500 0.203 0.000 0.939 53 K HN 0.348 nan 8.250 nan 0.000 0.482 54 R N 2.527 123.226 120.500 0.331 0.000 2.532 54 R HA 0.438 4.778 4.340 0.001 0.000 0.297 54 R C -1.012 175.541 176.300 0.421 0.000 0.984 54 R CA -0.725 55.602 56.100 0.378 0.000 0.884 54 R CB 0.967 31.442 30.300 0.292 0.000 1.182 54 R HN 0.551 nan 8.270 nan 0.000 0.442 55 F N -1.174 118.878 119.950 0.170 0.000 2.686 55 F HA 0.685 5.213 4.527 0.001 0.000 0.311 55 F C -1.044 174.794 175.800 0.065 0.000 1.128 55 F CA -1.170 56.887 58.000 0.095 0.000 0.946 55 F CB 1.489 40.522 39.000 0.055 0.000 1.336 55 F HN 0.376 nan 8.300 nan 0.000 0.457 56 S N 0.207 116.025 115.700 0.197 0.000 2.500 56 S HA 0.826 5.296 4.470 0.001 0.000 0.301 56 S C -0.716 173.987 174.600 0.172 0.000 1.092 56 S CA -0.138 58.108 58.200 0.077 0.000 1.030 56 S CB 1.897 65.146 63.200 0.081 0.000 1.031 56 S HN 1.189 nan 8.310 nan 0.000 0.483 57 T N 0.416 115.035 114.554 0.108 0.000 2.584 57 T HA 0.699 5.050 4.350 0.001 0.000 0.273 57 T C -1.993 172.810 174.700 0.172 0.000 0.978 57 T CA -0.506 61.685 62.100 0.151 0.000 1.159 57 T CB 0.257 69.203 68.868 0.130 0.000 1.556 57 T HN 0.998 nan 8.240 nan 0.000 0.472 58 Y N -0.232 120.087 120.300 0.033 0.000 2.581 58 Y HA 0.889 5.439 4.550 0.001 0.000 0.345 58 Y C -0.604 175.302 175.900 0.011 0.000 1.036 58 Y CA -1.496 56.613 58.100 0.014 0.000 1.042 58 Y CB 0.985 39.456 38.460 0.018 0.000 1.289 58 Y HN 0.716 nan 8.280 nan 0.000 0.471 59 A N 3.238 126.109 122.820 0.086 0.000 2.310 59 A HA 0.773 5.093 4.320 0.001 0.000 0.299 59 A C -0.427 177.197 177.584 0.066 0.000 1.147 59 A CA -0.481 51.559 52.037 0.004 0.000 0.818 59 A CB -0.017 18.997 19.000 0.025 0.000 1.096 59 A HN 1.036 nan 8.150 nan 0.000 0.495 60 I N -1.456 119.113 120.570 -0.002 0.000 3.042 60 I HA 0.854 5.025 4.170 0.001 0.000 0.310 60 I C 0.041 176.167 176.117 0.015 0.000 1.117 60 I CA -1.275 60.051 61.300 0.043 0.000 1.003 60 I CB 2.169 40.201 38.000 0.053 0.000 1.228 60 I HN 0.638 nan 8.210 nan 0.000 0.443 61 A N 2.631 125.463 122.820 0.021 0.000 2.363 61 A HA 0.818 5.139 4.320 0.001 0.000 0.270 61 A C 0.091 177.669 177.584 -0.010 0.000 1.121 61 A CA -0.030 52.006 52.037 -0.001 0.000 0.800 61 A CB 0.383 19.384 19.000 0.003 0.000 1.052 61 A HN 1.127 nan 8.150 nan 0.000 0.493 62 A N 1.486 124.282 122.820 -0.039 0.000 2.288 62 A HA 0.630 4.950 4.320 0.001 0.000 0.328 62 A C 0.225 177.767 177.584 -0.070 0.000 1.123 62 A CA -0.610 51.400 52.037 -0.044 0.000 0.861 62 A CB 0.320 19.287 19.000 -0.055 0.000 1.272 62 A HN 0.915 nan 8.150 nan 0.000 0.490 63 E N 0.661 120.827 120.200 -0.057 0.000 2.529 63 E HA -0.013 4.337 4.350 0.001 0.000 0.259 63 E C 0.190 176.731 176.600 -0.099 0.000 0.966 63 E CA -0.018 56.347 56.400 -0.058 0.000 0.937 63 E CB 0.340 30.016 29.700 -0.041 0.000 0.923 63 E HN 0.489 nan 8.360 nan 0.000 0.468 64 R N 2.717 123.168 120.500 -0.082 0.000 2.502 64 R HA -0.003 4.337 4.340 0.001 0.000 0.292 64 R C 0.850 177.096 176.300 -0.091 0.000 0.998 64 R CA 1.311 57.354 56.100 -0.095 0.000 1.056 64 R CB -0.050 30.219 30.300 -0.052 0.000 0.939 64 R HN 0.880 nan 8.270 nan 0.000 0.411 65 G N 1.992 110.716 108.800 -0.125 0.000 2.199 65 G HA2 -0.367 3.594 3.960 0.001 0.000 0.254 65 G HA3 -0.367 3.594 3.960 0.001 0.000 0.254 65 G C 0.764 175.615 174.900 -0.081 0.000 0.982 65 G CA 0.642 45.695 45.100 -0.078 0.000 0.632 65 G HN 0.720 nan 8.290 nan 0.000 0.529 66 S N 0.167 115.793 115.700 -0.123 0.000 2.453 66 S HA 0.080 4.550 4.470 0.001 0.000 0.231 66 S C 1.514 176.064 174.600 -0.084 0.000 1.005 66 S CA 1.233 59.379 58.200 -0.090 0.000 0.949 66 S CB -0.261 62.885 63.200 -0.090 0.000 0.774 66 S HN 1.075 nan 8.310 nan 0.000 0.510 67 R N -0.147 120.242 120.500 -0.184 0.000 3.770 67 R HA -0.111 4.229 4.340 0.001 0.000 0.305 67 R C -0.734 175.575 176.300 0.015 0.000 1.184 67 R CA 0.853 56.916 56.100 -0.061 0.000 0.823 67 R CB -2.552 27.864 30.300 0.193 0.000 1.285 67 R HN 0.519 nan 8.270 nan 0.000 0.499 68 I N 1.825 122.337 120.570 -0.096 0.000 2.529 68 I HA 0.114 4.285 4.170 0.001 0.000 0.284 68 I C 0.808 176.931 176.117 0.009 0.000 1.082 68 I CA 0.052 61.337 61.300 -0.026 0.000 1.406 68 I CB 0.717 38.693 38.000 -0.040 0.000 1.405 68 I HN 0.006 nan 8.210 nan 0.000 0.548 69 I N 5.636 126.229 120.570 0.038 0.000 2.476 69 I HA 0.176 4.347 4.170 0.001 0.000 0.281 69 I C -0.297 175.831 176.117 0.018 0.000 1.040 69 I CA -0.094 61.221 61.300 0.025 0.000 1.094 69 I CB 1.301 39.307 38.000 0.010 0.000 1.219 69 I HN 0.398 nan 8.210 nan 0.000 0.450 70 S N 6.031 121.734 115.700 0.005 0.000 2.530 70 S HA 0.628 5.099 4.470 0.001 0.000 0.322 70 S C -0.639 173.927 174.600 -0.056 0.000 1.085 70 S CA -0.374 57.817 58.200 -0.015 0.000 1.096 70 S CB 1.083 64.290 63.200 0.012 0.000 0.988 70 S HN 0.276 nan 8.310 nan 0.000 0.466 71 V N 6.750 126.620 119.914 -0.073 0.000 2.328 71 V HA 0.443 4.564 4.120 0.001 0.000 0.278 71 V C -0.109 175.917 176.094 -0.112 0.000 1.021 71 V CA -0.625 61.650 62.300 -0.042 0.000 0.838 71 V CB 0.571 32.415 31.823 0.035 0.000 0.999 71 V HN 0.902 nan 8.190 nan 0.000 0.447 72 N N 2.560 121.203 118.700 -0.095 0.000 2.545 72 N HA 0.852 5.592 4.740 0.001 0.000 0.289 72 N C 0.545 176.022 175.510 -0.055 0.000 1.279 72 N CA -0.060 52.931 53.050 -0.098 0.000 0.824 72 N CB 1.808 40.269 38.487 -0.044 0.000 1.395 72 N HN 0.872 nan 8.380 nan 0.000 0.526 73 G N 0.138 108.919 108.800 -0.031 0.000 2.552 73 G HA2 -0.299 3.662 3.960 0.001 0.000 0.265 73 G HA3 -0.299 3.662 3.960 0.001 0.000 0.265 73 G C 0.845 175.731 174.900 -0.022 0.000 1.234 73 G CA 0.275 45.364 45.100 -0.018 0.000 0.944 73 G HN 0.806 nan 8.290 nan 0.000 0.568 74 A N -0.658 122.154 122.820 -0.014 0.000 1.986 74 A HA 0.230 4.551 4.320 0.001 0.000 0.220 74 A C 2.961 180.517 177.584 -0.048 0.000 1.171 74 A CA 3.505 55.533 52.037 -0.016 0.000 0.640 74 A CB -0.964 17.991 19.000 -0.074 0.000 0.811 74 A HN 2.382 nan 8.150 nan 0.000 0.451 75 A N -0.443 122.307 122.820 -0.116 0.000 2.121 75 A HA 0.257 4.577 4.320 0.001 0.000 0.218 75 A C 2.258 179.697 177.584 -0.241 0.000 1.154 75 A CA 1.509 53.373 52.037 -0.288 0.000 0.679 75 A CB -0.724 18.190 19.000 -0.143 0.000 0.795 75 A HN 1.060 nan 8.150 nan 0.000 0.458 76 A N -1.154 121.595 122.820 -0.119 0.000 2.125 76 A HA -0.156 4.164 4.320 0.001 0.000 0.219 76 A C 1.767 179.265 177.584 -0.144 0.000 1.156 76 A CA 1.166 53.123 52.037 -0.135 0.000 0.671 76 A CB -0.898 18.005 19.000 -0.161 0.000 0.794 76 A HN 0.727 nan 8.150 nan 0.000 0.459 77 H N -1.994 116.963 119.070 -0.189 0.000 2.547 77 H HA -0.029 4.528 4.556 0.001 0.000 0.272 77 H C 1.211 176.431 175.328 -0.180 0.000 0.989 77 H CA 1.203 57.155 56.048 -0.159 0.000 1.214 77 H CB 0.188 29.861 29.762 -0.148 0.000 1.389 77 H HN 0.581 nan 8.280 nan 0.000 0.577 78 C N 0.039 119.235 119.300 -0.173 0.000 3.230 78 C HA 0.599 5.059 4.460 0.001 0.000 0.300 78 C C 1.231 176.180 174.990 -0.068 0.000 1.292 78 C CA -0.157 58.720 59.018 -0.235 0.000 1.707 78 C CB -0.005 27.270 27.740 -0.775 0.000 2.181 78 C HN 0.477 nan 8.230 nan 0.000 0.655 79 A N 0.182 122.973 122.820 -0.048 0.000 2.549 79 A HA 0.759 5.079 4.320 0.001 0.000 0.297 79 A C -0.691 176.888 177.584 -0.009 0.000 1.061 79 A CA -0.058 52.000 52.037 0.035 0.000 0.690 79 A CB 1.014 20.088 19.000 0.124 0.000 1.287 79 A HN 0.169 nan 8.150 nan 0.000 0.402 80 S N -0.328 115.375 115.700 0.005 0.000 2.600 80 S HA 0.609 5.080 4.470 0.001 0.000 0.300 80 S C -0.148 174.455 174.600 0.005 0.000 1.087 80 S CA -0.636 57.559 58.200 -0.009 0.000 0.965 80 S CB 1.684 64.879 63.200 -0.008 0.000 1.089 80 S HN 0.830 nan 8.310 nan 0.000 0.496 81 V N 2.116 122.032 119.914 0.004 0.000 2.617 81 V HA 0.355 4.476 4.120 0.001 0.000 0.304 81 V C 1.481 177.584 176.094 0.015 0.000 1.040 81 V CA 1.759 64.069 62.300 0.015 0.000 1.149 81 V CB -0.143 31.693 31.823 0.021 0.000 0.914 81 V HN 1.329 nan 8.190 nan 0.000 0.487 82 G N 3.819 112.630 108.800 0.018 0.000 2.232 82 G HA2 -0.184 3.776 3.960 0.001 0.000 0.226 82 G HA3 -0.184 3.776 3.960 0.001 0.000 0.226 82 G C -0.043 174.870 174.900 0.022 0.000 0.996 82 G CA -0.009 45.102 45.100 0.019 0.000 0.626 82 G HN 0.668 nan 8.290 nan 0.000 0.509 83 D N 0.697 121.112 120.400 0.025 0.000 2.414 83 D HA 0.449 5.090 4.640 0.001 0.000 0.242 83 D C 0.952 177.271 176.300 0.031 0.000 1.129 83 D CA 0.185 54.206 54.000 0.035 0.000 0.885 83 D CB 0.783 41.612 40.800 0.048 0.000 1.198 83 D HN 0.375 nan 8.370 nan 0.000 0.437 84 I N 2.015 122.607 120.570 0.037 0.000 2.342 84 I HA 0.236 4.406 4.170 0.001 0.000 0.291 84 I C 0.317 176.460 176.117 0.043 0.000 1.010 84 I CA -0.632 60.687 61.300 0.032 0.000 1.308 84 I CB 1.017 39.042 38.000 0.042 0.000 1.400 84 I HN 0.078 nan 8.210 nan 0.000 0.488 85 V N 4.694 124.618 119.914 0.017 0.000 3.102 85 V HA 0.661 4.781 4.120 0.001 0.000 0.312 85 V C -0.775 175.314 176.094 -0.009 0.000 1.135 85 V CA -0.821 61.489 62.300 0.018 0.000 1.022 85 V CB 2.319 34.135 31.823 -0.012 0.000 1.056 85 V HN 0.530 nan 8.190 nan 0.000 0.436 86 I N 2.573 123.147 120.570 0.007 0.000 2.406 86 I HA 0.553 4.723 4.170 0.001 0.000 0.290 86 I C -0.673 175.293 176.117 -0.250 0.000 0.999 86 I CA -0.374 60.910 61.300 -0.026 0.000 1.124 86 I CB 1.842 39.962 38.000 0.199 0.000 1.289 86 I HN 0.509 nan 8.210 nan 0.000 0.441 87 I N 5.725 126.122 120.570 -0.289 0.000 2.378 87 I HA 0.714 4.884 4.170 0.001 0.000 0.291 87 I C -0.083 175.797 176.117 -0.395 0.000 0.992 87 I CA -0.403 60.669 61.300 -0.380 0.000 1.154 87 I CB 1.725 39.571 38.000 -0.258 0.000 1.315 87 I HN 0.620 nan 8.210 nan 0.000 0.448 88 A N 4.492 126.992 122.820 -0.532 0.000 2.435 88 A HA 0.847 5.167 4.320 0.001 0.000 0.304 88 A C -0.528 176.870 177.584 -0.309 0.000 1.064 88 A CA -0.525 51.234 52.037 -0.463 0.000 0.727 88 A CB 1.932 20.553 19.000 -0.632 0.000 1.284 88 A HN 0.674 nan 8.150 nan 0.000 0.415 89 S N 0.529 116.044 115.700 -0.308 0.000 2.568 89 S HA 0.912 5.382 4.470 0.001 0.000 0.293 89 S C -1.124 173.264 174.600 -0.353 0.000 1.089 89 S CA -0.472 57.634 58.200 -0.158 0.000 0.945 89 S CB 0.989 64.149 63.200 -0.067 0.000 1.077 89 S HN 0.551 nan 8.310 nan 0.000 0.485 90 F N 0.769 120.719 119.950 -0.000 0.000 2.563 90 F HA 0.705 5.232 4.527 0.001 0.000 0.316 90 F C 0.018 175.798 175.800 -0.034 0.000 1.076 90 F CA -0.731 57.273 58.000 0.006 0.000 0.921 90 F CB 2.457 41.469 39.000 0.020 0.000 1.209 90 F HN 0.695 nan 8.300 nan 0.000 0.462 91 V N -1.391 118.563 119.914 0.066 0.000 3.074 91 V HA 0.920 5.041 4.120 0.001 0.000 0.314 91 V C -0.501 175.535 176.094 -0.097 0.000 1.117 91 V CA -0.889 61.375 62.300 -0.060 0.000 1.014 91 V CB 1.470 33.176 31.823 -0.195 0.000 1.057 91 V HN 0.835 nan 8.190 nan 0.000 0.438 92 T N 0.898 115.386 114.554 -0.109 0.000 2.918 92 T HA 0.884 5.234 4.350 0.001 0.000 0.286 92 T C -0.461 174.143 174.700 -0.160 0.000 1.026 92 T CA -0.565 61.468 62.100 -0.112 0.000 1.031 92 T CB 1.667 70.500 68.868 -0.058 0.000 1.046 92 T HN 1.738 nan 8.240 nan 0.000 0.479 93 M N -0.863 118.652 119.600 -0.142 0.000 2.790 93 M HA 0.562 5.042 4.480 0.001 0.000 0.272 93 M C -3.394 172.861 176.300 -0.076 0.000 1.168 93 M CA -2.084 53.139 55.300 -0.129 0.000 0.829 93 M CB 1.186 33.662 32.600 -0.206 0.000 1.675 93 M HN 0.270 nan 8.290 nan 0.000 0.505 94 P HA 0.131 nan 4.420 nan 0.000 0.269 94 P C -0.367 176.927 177.300 -0.011 0.000 1.215 94 P CA 0.214 63.301 63.100 -0.023 0.000 0.780 94 P CB 0.483 32.175 31.700 -0.012 0.000 0.898 95 D N 1.032 121.431 120.400 -0.000 0.000 2.133 95 D HA -0.259 4.381 4.640 0.001 0.000 0.195 95 D C 1.590 177.906 176.300 0.026 0.000 0.997 95 D CA 1.384 55.392 54.000 0.013 0.000 0.840 95 D CB -0.180 40.628 40.800 0.013 0.000 0.947 95 D HN 0.398 nan 8.370 nan 0.000 0.452 96 E N 0.277 120.491 120.200 0.023 0.000 2.118 96 E HA -0.224 4.126 4.350 0.001 0.000 0.195 96 E C 1.802 178.431 176.600 0.048 0.000 0.992 96 E CA 1.152 57.571 56.400 0.032 0.000 0.804 96 E CB -0.022 29.693 29.700 0.025 0.000 0.741 96 E HN 0.536 nan 8.360 nan 0.000 0.458 97 E N -0.311 119.918 120.200 0.049 0.000 2.122 97 E HA -0.017 4.333 4.350 0.001 0.000 0.190 97 E C 1.995 178.671 176.600 0.125 0.000 0.977 97 E CA 0.597 57.046 56.400 0.082 0.000 0.820 97 E CB -0.032 29.703 29.700 0.058 0.000 0.770 97 E HN 0.264 nan 8.360 nan 0.000 0.462 98 A N 1.569 124.436 122.820 0.079 0.000 2.019 98 A HA -0.186 4.134 4.320 0.001 0.000 0.219 98 A C 1.981 179.661 177.584 0.160 0.000 1.164 98 A CA 1.080 53.182 52.037 0.109 0.000 0.644 98 A CB -0.381 18.643 19.000 0.040 0.000 0.805 98 A HN 0.076 nan 8.150 nan 0.000 0.449 99 R N -0.668 119.899 120.500 0.112 0.000 2.193 99 R HA -0.086 4.255 4.340 0.001 0.000 0.229 99 R C 1.448 177.811 176.300 0.105 0.000 1.110 99 R CA 1.642 57.800 56.100 0.095 0.000 0.988 99 R CB -0.286 30.053 30.300 0.065 0.000 0.871 99 R HN 0.724 nan 8.270 nan 0.000 0.458 100 T N -4.187 110.445 114.554 0.131 0.000 3.084 100 T HA 0.037 4.387 4.350 0.001 0.000 0.270 100 T C 0.171 174.951 174.700 0.133 0.000 1.008 100 T CA -0.653 61.510 62.100 0.105 0.000 0.900 100 T CB -0.003 68.910 68.868 0.075 0.000 1.084 100 T HN 0.249 nan 8.240 nan 0.000 0.538 101 W N 3.114 124.423 121.300 0.015 0.000 2.257 101 W HA 0.265 4.925 4.660 0.000 0.000 0.337 101 W C -0.822 175.703 176.519 0.010 0.000 1.321 101 W CA -0.149 57.203 57.345 0.013 0.000 1.267 101 W CB 0.412 29.882 29.460 0.018 0.000 1.187 101 W HN 0.133 nan 8.180 nan 0.000 0.565 102 R N 6.926 126.772 120.500 -1.089 0.000 2.409 102 R HA 0.322 4.662 4.340 0.001 0.000 0.313 102 R C -2.086 173.552 176.300 -1.104 0.000 0.953 102 R CA -1.667 53.948 56.100 -0.808 0.000 0.849 102 R CB 1.819 31.832 30.300 -0.479 0.000 1.171 102 R HN 0.264 nan 8.270 nan 0.000 0.458 103 P HA 0.079 nan 4.420 nan 0.000 0.274 103 P C -0.966 176.201 177.300 -0.221 0.000 1.246 103 P CA -0.544 62.401 63.100 -0.258 0.000 0.795 103 P CB 0.749 32.423 31.700 -0.043 0.000 1.006 104 N N 0.379 119.001 118.700 -0.130 0.000 2.485 104 N HA 0.281 5.022 4.740 0.001 0.000 0.243 104 N C -0.859 174.573 175.510 -0.130 0.000 0.987 104 N CA -0.246 52.733 53.050 -0.119 0.000 0.940 104 N CB 1.014 39.460 38.487 -0.069 0.000 1.122 104 N HN 0.119 nan 8.380 nan 0.000 0.509 105 V N 1.069 120.881 119.914 -0.170 0.000 2.487 105 V HA 0.726 4.846 4.120 0.001 0.000 0.298 105 V C -0.082 175.796 176.094 -0.360 0.000 1.028 105 V CA -0.954 61.174 62.300 -0.287 0.000 0.860 105 V CB 1.537 33.154 31.823 -0.344 0.000 0.991 105 V HN 0.665 nan 8.190 nan 0.000 0.427 106 A N 4.389 126.980 122.820 -0.382 0.000 2.342 106 A HA 0.887 5.208 4.320 0.001 0.000 0.323 106 A C -1.491 175.785 177.584 -0.513 0.000 1.125 106 A CA -0.443 51.356 52.037 -0.396 0.000 0.785 106 A CB 0.893 19.742 19.000 -0.251 0.000 1.221 106 A HN 0.698 nan 8.150 nan 0.000 0.463 107 Y N 0.529 120.650 120.300 -0.297 0.000 2.387 107 Y HA 0.702 5.252 4.550 0.001 0.000 0.336 107 Y C -0.516 175.120 175.900 -0.439 0.000 1.067 107 Y CA -0.457 57.537 58.100 -0.177 0.000 1.114 107 Y CB 1.658 40.054 38.460 -0.108 0.000 1.208 107 Y HN 0.585 nan 8.280 nan 0.000 0.458 108 F N 0.631 120.603 119.950 0.036 0.000 2.577 108 F HA 0.590 5.117 4.527 0.001 0.000 0.318 108 F C -0.288 175.508 175.800 -0.006 0.000 1.065 108 F CA -1.132 56.839 58.000 -0.048 0.000 0.929 108 F CB 2.209 41.118 39.000 -0.152 0.000 1.237 108 F HN 0.524 nan 8.300 nan 0.000 0.468 109 E N -0.103 120.195 120.200 0.164 0.000 2.446 109 E HA 0.700 5.051 4.350 0.001 0.000 0.276 109 E C 0.162 176.821 176.600 0.098 0.000 0.969 109 E CA -0.945 55.517 56.400 0.104 0.000 0.800 109 E CB 1.806 31.538 29.700 0.053 0.000 1.341 109 E HN 0.845 nan 8.360 nan 0.000 0.460 110 G N 1.652 110.494 108.800 0.069 0.000 2.611 110 G HA2 -0.370 3.590 3.960 0.001 0.000 0.301 110 G HA3 -0.370 3.590 3.960 0.001 0.000 0.301 110 G C -0.086 174.857 174.900 0.071 0.000 1.233 110 G CA 0.681 45.818 45.100 0.060 0.000 0.993 110 G HN 0.790 nan 8.290 nan 0.000 0.553 111 D N 2.034 122.480 120.400 0.077 0.000 2.741 111 D HA 0.333 4.973 4.640 0.001 0.000 0.233 111 D C 0.910 177.289 176.300 0.131 0.000 1.160 111 D CA 0.224 54.275 54.000 0.084 0.000 1.003 111 D CB -1.229 39.612 40.800 0.069 0.000 1.064 111 D HN 0.454 nan 8.370 nan 0.000 0.503 112 N N 1.838 120.622 118.700 0.140 0.000 2.727 112 N HA -0.191 4.549 4.740 0.001 0.000 0.249 112 N C -0.964 174.758 175.510 0.352 0.000 1.048 112 N CA 0.649 53.821 53.050 0.203 0.000 0.714 112 N CB -0.607 37.998 38.487 0.198 0.000 0.959 112 N HN 0.566 nan 8.380 nan 0.000 0.544 113 E N 0.274 120.627 120.200 0.254 0.000 2.130 113 E HA 0.129 4.480 4.350 0.001 0.000 0.284 113 E C 0.801 177.413 176.600 0.020 0.000 1.018 113 E CA -0.308 56.187 56.400 0.158 0.000 0.817 113 E CB 0.949 30.702 29.700 0.088 0.000 1.078 113 E HN 0.335 nan 8.360 nan 0.000 0.396 114 M N 4.624 124.132 119.600 -0.152 0.000 2.217 114 M HA 0.019 4.499 4.480 0.001 0.000 0.352 114 M C 0.397 176.509 176.300 -0.313 0.000 1.376 114 M CA 0.139 55.071 55.300 -0.614 0.000 1.107 114 M CB 0.293 32.582 32.600 -0.519 0.000 1.723 114 M HN 0.324 nan 8.290 nan 0.000 0.461 115 K N 0.000 120.216 120.400 -0.307 0.000 2.780 115 K HA 0.000 4.320 4.320 0.001 0.000 0.191 115 K CA 0.000 56.200 56.287 -0.144 0.000 0.838 115 K CB 0.000 32.449 32.500 -0.086 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543