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 3dd9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRHISPEELI ALHDANISRX XXXXXXSDPG RAEAIIGRVQ ARVAYEEITD DATA SEQUENCE LFEVSATYLV ATARGYIFND ANKRTALNSA LLFLRRNGVQ VFDSPELADL DATA SEQUENCE TVGAATGEIS VSSVADTLRR LYGS 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 0.000 176.266 176.300 -0.056 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 R N 1.686 122.101 120.500 -0.142 0.000 2.255 2 R HA 0.534 4.877 4.340 0.006 0.000 0.326 2 R C -0.816 175.450 176.300 -0.057 0.000 0.986 2 R CA -0.601 55.453 56.100 -0.076 0.000 0.847 2 R CB 0.928 31.168 30.300 -0.100 0.000 1.111 2 R HN 0.686 nan 8.270 nan 0.000 0.452 3 H N 2.035 121.199 119.070 0.158 0.000 2.500 3 H HA 0.382 4.941 4.556 0.005 0.000 0.351 3 H C 0.345 175.763 175.328 0.149 0.000 1.281 3 H CA -0.455 55.722 56.048 0.215 0.000 1.368 3 H CB 1.453 31.293 29.762 0.129 0.000 1.616 3 H HN 0.334 nan 8.280 nan 0.000 0.591 4 I N 0.958 121.709 120.570 0.301 0.000 2.392 4 I HA 0.055 4.228 4.170 0.006 0.000 0.295 4 I C 0.658 176.848 176.117 0.121 0.000 0.985 4 I CA -0.373 61.029 61.300 0.171 0.000 1.221 4 I CB 1.442 39.532 38.000 0.150 0.000 1.366 4 I HN 0.486 nan 8.210 nan 0.000 0.467 5 S N 5.195 120.943 115.700 0.081 0.000 2.632 5 S HA 0.413 4.886 4.470 0.006 0.000 0.271 5 S C -1.996 172.625 174.600 0.036 0.000 1.260 5 S CA -1.141 57.090 58.200 0.050 0.000 1.010 5 S CB 1.316 64.541 63.200 0.042 0.000 0.965 5 S HN 0.364 nan 8.310 nan 0.000 0.534 6 P HA -0.030 nan 4.420 nan 0.000 0.216 6 P C 1.463 178.776 177.300 0.023 0.000 1.150 6 P CA 0.979 64.088 63.100 0.016 0.000 0.837 6 P CB -0.126 31.579 31.700 0.007 0.000 0.786 7 E N -0.275 119.939 120.200 0.024 0.000 2.150 7 E HA -0.185 4.168 4.350 0.006 0.000 0.193 7 E C 1.950 178.569 176.600 0.032 0.000 0.985 7 E CA 1.072 57.488 56.400 0.026 0.000 0.814 7 E CB -1.044 28.669 29.700 0.022 0.000 0.752 7 E HN 0.582 nan 8.360 nan 0.000 0.466 8 E N -0.394 119.827 120.200 0.035 0.000 2.152 8 E HA -0.067 4.286 4.350 0.006 0.000 0.192 8 E C 2.088 178.715 176.600 0.045 0.000 0.983 8 E CA 0.724 57.148 56.400 0.039 0.000 0.818 8 E CB -0.090 29.636 29.700 0.044 0.000 0.758 8 E HN 0.153 nan 8.360 nan 0.000 0.467 9 L N 0.923 122.171 121.223 0.042 0.000 2.044 9 L HA -0.105 4.238 4.340 0.006 0.000 0.205 9 L C 1.959 178.864 176.870 0.059 0.000 1.075 9 L CA 1.412 56.277 54.840 0.040 0.000 0.747 9 L CB -0.214 41.857 42.059 0.020 0.000 0.903 9 L HN 0.088 nan 8.230 nan 0.000 0.435 10 I N -0.154 120.450 120.570 0.057 0.000 2.163 10 I HA -0.344 3.829 4.170 0.006 0.000 0.243 10 I C 2.590 178.766 176.117 0.099 0.000 1.085 10 I CA 1.451 62.803 61.300 0.086 0.000 1.347 10 I CB -0.688 37.348 38.000 0.059 0.000 1.044 10 I HN 0.358 nan 8.210 nan 0.000 0.408 11 A N 0.376 123.235 122.820 0.065 0.000 1.933 11 A HA -0.162 4.161 4.320 0.006 0.000 0.218 11 A C 2.161 179.781 177.584 0.060 0.000 1.175 11 A CA 1.293 53.361 52.037 0.052 0.000 0.628 11 A CB -0.615 18.407 19.000 0.036 0.000 0.814 11 A HN 0.298 nan 8.150 nan 0.000 0.444 12 L N -0.781 120.487 121.223 0.075 0.000 2.079 12 L HA -0.160 4.183 4.340 0.006 0.000 0.210 12 L C 2.303 179.244 176.870 0.119 0.000 1.081 12 L CA 2.308 57.197 54.840 0.081 0.000 0.752 12 L CB -1.519 40.587 42.059 0.079 0.000 0.896 12 L HN 0.645 nan 8.230 nan 0.000 0.433 13 H N -0.104 118.975 119.070 0.015 0.000 2.284 13 H HA -0.091 4.468 4.556 0.005 0.000 0.304 13 H C 1.843 177.178 175.328 0.011 0.000 1.069 13 H CA 1.635 57.691 56.048 0.014 0.000 1.327 13 H CB -0.018 29.752 29.762 0.014 0.000 1.387 13 H HN 0.232 nan 8.280 nan 0.000 0.498 14 D N 0.422 120.800 120.400 -0.037 0.000 2.154 14 D HA -0.239 4.404 4.640 0.006 0.000 0.190 14 D C 2.170 178.426 176.300 -0.074 0.000 1.003 14 D CA 1.767 55.716 54.000 -0.086 0.000 0.849 14 D CB -0.797 39.989 40.800 -0.022 0.000 0.942 14 D HN 0.531 nan 8.370 nan 0.000 0.446 15 A N 0.806 123.611 122.820 -0.025 0.000 1.933 15 A HA -0.199 4.125 4.320 0.006 0.000 0.218 15 A C 2.029 179.600 177.584 -0.022 0.000 1.175 15 A CA 1.484 53.512 52.037 -0.014 0.000 0.628 15 A CB -0.394 18.610 19.000 0.007 0.000 0.814 15 A HN 0.120 nan 8.150 nan 0.000 0.444 16 N N -0.122 118.565 118.700 -0.021 0.000 2.270 16 N HA -0.028 4.715 4.740 0.006 0.000 0.181 16 N C 1.580 177.054 175.510 -0.059 0.000 1.016 16 N CA 1.075 54.117 53.050 -0.014 0.000 0.870 16 N CB -0.397 38.115 38.487 0.043 0.000 0.979 16 N HN 0.545 nan 8.380 nan 0.000 0.431 17 I N 1.564 122.049 120.570 -0.141 0.000 2.194 17 I HA -0.299 3.874 4.170 0.006 0.000 0.246 17 I C 2.442 178.509 176.117 -0.083 0.000 1.093 17 I CA 1.532 62.741 61.300 -0.152 0.000 1.355 17 I CB -0.578 37.294 38.000 -0.212 0.000 1.046 17 I HN 0.173 nan 8.210 nan 0.000 0.413 18 S N 0.855 116.516 115.700 -0.064 0.000 2.484 18 S HA -0.175 4.298 4.470 0.006 0.000 0.250 18 S C 1.563 176.144 174.600 -0.032 0.000 0.995 18 S CA 1.589 59.764 58.200 -0.041 0.000 0.967 18 S CB -0.975 62.207 63.200 -0.030 0.000 0.752 18 S HN 0.507 nan 8.310 nan 0.000 0.517 28 D N 4.834 125.361 120.400 0.213 0.000 2.405 28 D HA 0.326 4.969 4.640 0.006 0.000 0.264 28 D C -1.953 174.415 176.300 0.113 0.000 1.240 28 D CA -1.294 52.786 54.000 0.134 0.000 0.893 28 D CB 1.220 42.096 40.800 0.127 0.000 1.198 28 D HN 0.280 nan 8.370 nan 0.000 0.514 29 P HA -0.310 nan 4.420 nan 0.000 0.231 29 P C 1.515 178.847 177.300 0.054 0.000 0.939 29 P CA 2.893 66.040 63.100 0.078 0.000 1.048 29 P CB -0.257 31.477 31.700 0.057 0.000 0.630 30 G N -2.117 106.708 108.800 0.041 0.000 2.484 30 G HA2 -0.235 3.728 3.960 0.006 0.000 0.218 30 G HA3 -0.235 3.728 3.960 0.006 0.000 0.218 30 G C 1.590 176.481 174.900 -0.015 0.000 1.130 30 G CA 0.947 46.056 45.100 0.015 0.000 0.784 30 G HN 0.243 nan 8.290 nan 0.000 0.543 31 R N 1.105 121.597 120.500 -0.013 0.000 2.073 31 R HA 0.062 4.405 4.340 0.006 0.000 0.234 31 R C 2.790 178.980 176.300 -0.183 0.000 1.134 31 R CA 1.827 57.858 56.100 -0.116 0.000 0.952 31 R CB -0.754 29.499 30.300 -0.079 0.000 0.850 31 R HN 0.219 nan 8.270 nan 0.000 0.433 32 A N -0.027 122.751 122.820 -0.070 0.000 1.898 32 A HA -0.122 4.201 4.320 0.006 0.000 0.216 32 A C 2.317 179.890 177.584 -0.018 0.000 1.181 32 A CA 2.127 54.150 52.037 -0.024 0.000 0.620 32 A CB -1.170 17.888 19.000 0.097 0.000 0.819 32 A HN 0.566 nan 8.150 nan 0.000 0.442 33 E N -0.209 119.986 120.200 -0.009 0.000 2.085 33 E HA -0.029 4.324 4.350 0.006 0.000 0.194 33 E C 2.313 178.893 176.600 -0.034 0.000 0.994 33 E CA 2.157 58.553 56.400 -0.007 0.000 0.801 33 E CB -1.222 nan 29.700 nan 0.000 0.743 33 E HN 1.013 nan 8.360 nan 0.000 0.453 34 A N 0.484 123.267 122.820 -0.061 0.000 1.883 34 A HA -0.027 4.297 4.320 0.006 0.000 0.217 34 A C 2.538 180.063 177.584 -0.098 0.000 1.186 34 A CA 1.629 53.618 52.037 -0.079 0.000 0.624 34 A CB -0.467 18.474 19.000 -0.098 0.000 0.822 34 A HN 0.519 nan 8.150 nan 0.000 0.444 35 I N -0.526 119.966 120.570 -0.130 0.000 2.163 35 I HA -0.291 3.882 4.170 0.006 0.000 0.243 35 I C 2.340 178.404 176.117 -0.089 0.000 1.085 35 I CA 1.601 62.823 61.300 -0.129 0.000 1.347 35 I CB -0.288 37.618 38.000 -0.157 0.000 1.044 35 I HN 0.314 nan 8.210 nan 0.000 0.408 36 I N 0.344 120.894 120.570 -0.034 0.000 2.315 36 I HA -0.191 3.983 4.170 0.006 0.000 0.248 36 I C 2.595 178.676 176.117 -0.059 0.000 1.117 36 I CA 1.499 62.796 61.300 -0.004 0.000 1.404 36 I CB -0.699 37.348 38.000 0.078 0.000 1.071 36 I HN 0.255 nan 8.210 nan 0.000 0.419 37 G N 0.174 108.945 108.800 -0.049 0.000 2.422 37 G HA2 -0.242 3.721 3.960 0.006 0.000 0.218 37 G HA3 -0.242 3.721 3.960 0.006 0.000 0.218 37 G C 1.808 176.665 174.900 -0.072 0.000 1.146 37 G CA 0.374 45.444 45.100 -0.050 0.000 0.769 37 G HN 0.238 nan 8.290 nan 0.000 0.547 38 R N -0.342 120.101 120.500 -0.094 0.000 2.081 38 R HA -0.030 4.313 4.340 0.006 0.000 0.235 38 R C 2.682 178.898 176.300 -0.140 0.000 1.131 38 R CA 1.229 57.265 56.100 -0.107 0.000 0.960 38 R CB -0.294 29.938 30.300 -0.113 0.000 0.856 38 R HN 0.303 nan 8.270 nan 0.000 0.436 39 V N 0.773 120.564 119.914 -0.206 0.000 2.307 39 V HA -0.254 3.869 4.120 0.006 0.000 0.245 39 V C 2.195 178.165 176.094 -0.208 0.000 1.045 39 V CA 1.765 63.882 62.300 -0.305 0.000 1.024 39 V CB -0.439 30.978 31.823 -0.678 0.000 0.651 39 V HN 0.413 nan 8.190 nan 0.000 0.449 40 Q N -0.426 119.287 119.800 -0.146 0.000 2.170 40 Q HA -0.151 4.193 4.340 0.006 0.000 0.203 40 Q C 2.354 178.335 176.000 -0.032 0.000 0.976 40 Q CA 1.592 57.354 55.803 -0.068 0.000 0.858 40 Q CB -0.352 28.367 28.738 -0.032 0.000 0.907 40 Q HN 0.698 nan 8.270 nan 0.000 0.433 41 A N 0.744 123.544 122.820 -0.033 0.000 1.855 41 A HA -0.179 4.144 4.320 0.006 0.000 0.215 41 A C 2.241 179.847 177.584 0.037 0.000 1.191 41 A CA 1.314 53.359 52.037 0.013 0.000 0.613 41 A CB -0.493 18.509 19.000 0.003 0.000 0.829 41 A HN 0.143 nan 8.150 nan 0.000 0.442 42 R N -0.831 119.650 120.500 -0.033 0.000 2.105 42 R HA -0.116 4.227 4.340 0.006 0.000 0.239 42 R C 2.344 178.651 176.300 0.011 0.000 1.135 42 R CA 1.512 57.585 56.100 -0.045 0.000 0.967 42 R CB -1.807 28.433 30.300 -0.101 0.000 0.861 42 R HN 0.949 nan 8.270 nan 0.000 0.442 43 V N -1.752 118.157 119.914 -0.007 0.000 2.591 43 V HA 0.214 4.337 4.120 0.006 0.000 0.249 43 V C 2.211 178.328 176.094 0.038 0.000 1.053 43 V CA 1.589 63.894 62.300 0.009 0.000 1.068 43 V CB -0.641 31.174 31.823 -0.013 0.000 0.689 43 V HN 0.345 nan 8.190 nan 0.000 0.462 44 A N -1.190 121.658 122.820 0.047 0.000 1.975 44 A HA 0.059 4.383 4.320 0.006 0.000 0.215 44 A C 2.083 179.709 177.584 0.069 0.000 1.170 44 A CA 1.182 53.245 52.037 0.044 0.000 0.656 44 A CB -0.738 nan 19.000 nan 0.000 0.821 44 A HN 0.719 nan 8.150 nan 0.000 0.449 45 Y N 0.264 120.550 120.300 -0.023 0.000 2.084 45 Y HA -0.130 4.422 4.550 0.003 0.000 0.279 45 Y C 2.195 178.085 175.900 -0.016 0.000 1.119 45 Y CA 2.030 60.118 58.100 -0.020 0.000 1.101 45 Y CB -0.017 38.428 38.460 -0.024 0.000 0.989 45 Y HN 0.329 nan 8.280 nan 0.000 0.484 46 E N 0.482 120.887 120.200 0.342 0.000 2.511 46 E HA 0.049 4.403 4.350 0.006 0.000 0.196 46 E C 0.021 176.686 176.600 0.108 0.000 1.066 46 E CA 0.677 57.212 56.400 0.226 0.000 0.871 46 E CB -0.077 29.689 29.700 0.110 0.000 0.863 46 E HN 0.547 nan 8.360 nan 0.000 0.520 47 E N -0.036 120.211 120.200 0.079 0.000 2.257 47 E HA -0.212 4.141 4.350 0.006 0.000 0.217 47 E C -0.386 176.235 176.600 0.036 0.000 1.248 47 E CA 1.103 57.527 56.400 0.041 0.000 0.691 47 E CB -2.826 nan 29.700 nan 0.000 1.185 47 E HN 0.372 nan 8.360 nan 0.000 0.377 48 I N 0.635 121.226 120.570 0.035 0.000 2.321 48 I HA 0.478 4.651 4.170 0.006 0.000 0.291 48 I C 1.387 177.519 176.117 0.025 0.000 0.998 48 I CA -0.160 61.158 61.300 0.031 0.000 1.227 48 I CB 1.942 39.958 38.000 0.027 0.000 1.368 48 I HN 0.268 nan 8.210 nan 0.000 0.466 49 T N 1.266 115.836 114.554 0.027 0.000 2.971 49 T HA 0.034 4.388 4.350 0.006 0.000 0.252 49 T C 0.301 175.013 174.700 0.021 0.000 1.022 49 T CA -0.131 61.981 62.100 0.020 0.000 0.980 49 T CB -0.129 68.751 68.868 0.020 0.000 1.044 49 T HN 0.555 nan 8.240 nan 0.000 0.501 50 D N 1.601 122.024 120.400 0.038 0.000 2.339 50 D HA 0.189 4.832 4.640 0.006 0.000 0.256 50 D C 1.132 177.441 176.300 0.015 0.000 1.214 50 D CA -0.356 53.680 54.000 0.059 0.000 0.877 50 D CB 0.458 41.322 40.800 0.106 0.000 1.111 50 D HN -0.206 nan 8.370 nan 0.000 0.478 51 L N 4.021 125.187 121.223 -0.094 0.000 2.089 51 L HA -0.190 4.153 4.340 0.006 0.000 0.213 51 L C 1.555 178.252 176.870 -0.288 0.000 1.079 51 L CA 1.627 56.309 54.840 -0.263 0.000 0.758 51 L CB -0.799 40.959 42.059 -0.502 0.000 0.891 51 L HN 0.614 nan 8.230 nan 0.000 0.433 52 F N -0.638 119.334 119.950 0.036 0.000 2.259 52 F HA -0.086 4.445 4.527 0.006 0.000 0.298 52 F C 2.456 178.280 175.800 0.040 0.000 1.088 52 F CA 0.787 58.808 58.000 0.035 0.000 1.358 52 F CB -0.505 38.509 39.000 0.024 0.000 1.040 52 F HN 0.167 nan 8.300 nan 0.000 0.505 53 E N 0.038 120.345 120.200 0.178 0.000 2.152 53 E HA -0.110 4.243 4.350 0.006 0.000 0.192 53 E C 2.387 179.033 176.600 0.077 0.000 0.983 53 E CA 1.015 57.481 56.400 0.110 0.000 0.818 53 E CB -0.155 29.593 29.700 0.080 0.000 0.758 53 E HN 0.218 nan 8.360 nan 0.000 0.467 54 V N 0.723 120.678 119.914 0.068 0.000 2.453 54 V HA -0.208 3.915 4.120 0.006 0.000 0.247 54 V C 2.419 178.621 176.094 0.180 0.000 1.048 54 V CA 1.706 64.053 62.300 0.079 0.000 1.049 54 V CB -0.271 31.603 31.823 0.085 0.000 0.672 54 V HN 0.224 nan 8.190 nan 0.000 0.457 55 S N 0.119 115.909 115.700 0.151 0.000 2.368 55 S HA -0.180 4.293 4.470 0.006 0.000 0.225 55 S C 2.146 176.857 174.600 0.185 0.000 1.030 55 S CA 1.649 59.955 58.200 0.177 0.000 0.999 55 S CB -0.312 62.940 63.200 0.087 0.000 0.844 55 S HN 0.604 nan 8.310 nan 0.000 0.459 56 A N 0.440 123.346 122.820 0.143 0.000 1.933 56 A HA -0.040 4.283 4.320 0.006 0.000 0.218 56 A C 2.318 179.948 177.584 0.077 0.000 1.175 56 A CA 2.142 54.244 52.037 0.108 0.000 0.628 56 A CB -1.423 17.631 19.000 0.091 0.000 0.814 56 A HN 0.603 nan 8.150 nan 0.000 0.444 57 T N -1.170 113.415 114.554 0.050 0.000 2.708 57 T HA -0.171 4.182 4.350 0.006 0.000 0.266 57 T C 1.709 176.388 174.700 -0.036 0.000 1.037 57 T CA 1.731 63.815 62.100 -0.028 0.000 1.146 57 T CB -0.496 68.313 68.868 -0.097 0.000 0.865 57 T HN 0.520 nan 8.240 nan 0.000 0.435 58 Y N 1.065 121.368 120.300 0.004 0.000 2.193 58 Y HA -0.077 4.476 4.550 0.005 0.000 0.285 58 Y C 2.257 178.167 175.900 0.017 0.000 1.166 58 Y CA 0.759 58.864 58.100 0.008 0.000 1.181 58 Y CB -0.505 37.962 38.460 0.010 0.000 0.976 58 Y HN 0.147 nan 8.280 nan 0.000 0.520 59 L N -1.205 120.125 121.223 0.178 0.000 2.027 59 L HA -0.184 4.160 4.340 0.006 0.000 0.206 59 L C 2.095 179.011 176.870 0.077 0.000 1.074 59 L CA 1.065 55.976 54.840 0.118 0.000 0.745 59 L CB -0.353 41.762 42.059 0.092 0.000 0.898 59 L HN 0.031 nan 8.230 nan 0.000 0.433 60 V N -0.102 119.841 119.914 0.048 0.000 2.379 60 V HA -0.172 3.951 4.120 0.006 0.000 0.245 60 V C 2.683 178.779 176.094 0.003 0.000 1.044 60 V CA 1.496 63.808 62.300 0.019 0.000 1.036 60 V CB -0.623 31.201 31.823 0.001 0.000 0.664 60 V HN 0.554 nan 8.190 nan 0.000 0.453 61 A N -0.446 122.368 122.820 -0.010 0.000 2.014 61 A HA -0.150 4.174 4.320 0.006 0.000 0.218 61 A C 2.350 179.922 177.584 -0.019 0.000 1.163 61 A CA 2.144 54.154 52.037 -0.044 0.000 0.652 61 A CB -0.641 18.301 19.000 -0.097 0.000 0.808 61 A HN 0.498 nan 8.150 nan 0.000 0.449 62 T N -0.025 114.563 114.554 0.056 0.000 2.851 62 T HA 0.133 4.486 4.350 0.006 0.000 0.262 62 T C 2.281 177.066 174.700 0.141 0.000 1.043 62 T CA 1.121 63.294 62.100 0.121 0.000 1.140 62 T CB -0.343 68.647 68.868 0.202 0.000 0.872 62 T HN 0.547 nan 8.240 nan 0.000 0.446 63 A N 2.528 125.403 122.820 0.093 0.000 1.865 63 A HA -0.170 4.154 4.320 0.006 0.000 0.217 63 A C 2.336 179.942 177.584 0.035 0.000 1.191 63 A CA 1.441 53.522 52.037 0.072 0.000 0.623 63 A CB -0.527 18.501 19.000 0.046 0.000 0.826 63 A HN 0.418 nan 8.150 nan 0.000 0.444 64 R N -0.794 119.702 120.500 -0.006 0.000 2.189 64 R HA 0.197 4.540 4.340 0.006 0.000 0.223 64 R C 1.238 177.483 176.300 -0.092 0.000 1.092 64 R CA 0.516 56.591 56.100 -0.043 0.000 0.989 64 R CB -0.567 29.704 30.300 -0.048 0.000 0.876 64 R HN 0.792 nan 8.270 nan 0.000 0.457 65 G N -0.557 108.170 108.800 -0.122 0.000 2.582 65 G HA2 -0.277 3.687 3.960 0.006 0.000 0.222 65 G HA3 -0.277 3.687 3.960 0.006 0.000 0.222 65 G C -0.405 174.242 174.900 -0.423 0.000 1.311 65 G CA -0.356 44.655 45.100 -0.148 0.000 0.915 65 G HN 0.172 nan 8.290 nan 0.000 0.528 66 Y N -2.896 117.160 120.300 -0.407 0.000 4.897 66 Y HA -0.208 4.348 4.550 0.010 0.000 0.263 66 Y C 1.468 177.040 175.900 -0.548 0.000 0.945 66 Y CA 0.728 58.499 58.100 -0.547 0.000 1.858 66 Y CB -2.192 36.155 38.460 -0.188 0.000 1.296 66 Y HN 0.747 nan 8.280 nan 0.000 0.490 67 I N 1.489 121.886 120.570 -0.289 0.000 2.379 67 I HA 0.154 4.327 4.170 0.006 0.000 0.290 67 I C 0.200 176.157 176.117 -0.266 0.000 1.063 67 I CA 0.003 61.199 61.300 -0.173 0.000 1.351 67 I CB 0.082 38.034 38.000 -0.080 0.000 1.410 67 I HN -0.149 nan 8.210 nan 0.000 0.505 68 F N 4.464 124.460 119.950 0.076 0.000 2.432 68 F HA 0.234 4.762 4.527 0.000 0.000 0.329 68 F C 1.139 176.968 175.800 0.048 0.000 1.076 68 F CA -0.752 57.287 58.000 0.065 0.000 1.018 68 F CB 0.697 39.740 39.000 0.072 0.000 1.201 68 F HN 0.417 nan 8.300 nan 0.000 0.489 69 N N 2.312 121.166 118.700 0.257 0.000 2.819 69 N HA 0.017 4.760 4.740 0.006 0.000 0.284 69 N C -1.288 174.310 175.510 0.147 0.000 1.196 69 N CA -0.209 52.934 53.050 0.156 0.000 1.114 69 N CB -0.521 38.034 38.487 0.113 0.000 1.437 69 N HN 0.698 nan 8.380 nan 0.000 0.518 70 D N 0.795 121.284 120.400 0.150 0.000 2.846 70 D HA 0.229 4.872 4.640 0.006 0.000 0.273 70 D C 0.940 177.299 176.300 0.099 0.000 1.145 70 D CA -0.523 53.542 54.000 0.108 0.000 1.091 70 D CB 0.045 40.911 40.800 0.111 0.000 1.364 70 D HN 0.071 nan 8.370 nan 0.000 0.613 71 A N -0.075 122.796 122.820 0.085 0.000 1.917 71 A HA -0.239 4.084 4.320 0.006 0.000 0.219 71 A C 1.715 179.416 177.584 0.195 0.000 1.182 71 A CA 1.822 53.922 52.037 0.105 0.000 0.633 71 A CB -1.003 18.018 19.000 0.035 0.000 0.819 71 A HN 0.574 nan 8.150 nan 0.000 0.448 72 N N -0.500 118.320 118.700 0.200 0.000 2.216 72 N HA -0.118 4.626 4.740 0.006 0.000 0.183 72 N C 1.693 177.261 175.510 0.096 0.000 1.017 72 N CA 1.380 54.527 53.050 0.161 0.000 0.861 72 N CB -0.274 38.293 38.487 0.133 0.000 0.986 72 N HN 0.622 nan 8.380 nan 0.000 0.428 73 K N 0.811 121.272 120.400 0.101 0.000 2.103 73 K HA -0.006 4.318 4.320 0.006 0.000 0.204 73 K C 1.860 178.500 176.600 0.066 0.000 1.052 73 K CA 0.820 57.152 56.287 0.075 0.000 0.945 73 K CB 0.216 32.765 32.500 0.081 0.000 0.722 73 K HN -0.126 nan 8.250 nan 0.000 0.443 74 R N -0.021 120.526 120.500 0.079 0.000 2.090 74 R HA 0.007 4.351 4.340 0.006 0.000 0.228 74 R C 2.111 178.453 176.300 0.070 0.000 1.110 74 R CA 1.476 57.618 56.100 0.070 0.000 0.973 74 R CB -0.847 29.495 30.300 0.070 0.000 0.869 74 R HN 0.184 nan 8.270 nan 0.000 0.440 75 T N 0.517 115.126 114.554 0.092 0.000 2.720 75 T HA -0.164 4.189 4.350 0.006 0.000 0.268 75 T C 1.832 176.554 174.700 0.037 0.000 1.037 75 T CA 1.534 63.682 62.100 0.081 0.000 1.144 75 T CB -0.404 68.524 68.868 0.100 0.000 0.864 75 T HN 0.353 nan 8.240 nan 0.000 0.444 76 A N 1.237 124.071 122.820 0.025 0.000 1.883 76 A HA -0.036 4.288 4.320 0.006 0.000 0.217 76 A C 2.270 179.867 177.584 0.022 0.000 1.186 76 A CA 1.502 53.546 52.037 0.011 0.000 0.624 76 A CB -0.846 18.159 19.000 0.008 0.000 0.822 76 A HN 0.423 nan 8.150 nan 0.000 0.444 77 L N 0.191 121.433 121.223 0.031 0.000 2.056 77 L HA -0.130 4.214 4.340 0.006 0.000 0.207 77 L C 1.856 178.747 176.870 0.036 0.000 1.078 77 L CA 2.119 56.980 54.840 0.035 0.000 0.749 77 L CB -0.686 41.396 42.059 0.039 0.000 0.901 77 L HN 0.313 nan 8.230 nan 0.000 0.433 78 N N -0.170 118.553 118.700 0.039 0.000 2.104 78 N HA -0.208 4.536 4.740 0.006 0.000 0.190 78 N C 2.079 177.614 175.510 0.041 0.000 1.024 78 N CA 1.736 54.808 53.050 0.037 0.000 0.853 78 N CB -0.636 37.877 38.487 0.044 0.000 1.008 78 N HN 0.643 nan 8.380 nan 0.000 0.424 79 S N 0.345 116.071 115.700 0.043 0.000 2.368 79 S HA 0.007 4.481 4.470 0.006 0.000 0.225 79 S C 2.125 176.770 174.600 0.075 0.000 1.030 79 S CA 1.156 59.388 58.200 0.053 0.000 0.999 79 S CB -0.454 62.765 63.200 0.032 0.000 0.844 79 S HN 0.340 nan 8.310 nan 0.000 0.459 80 A N 1.395 124.249 122.820 0.056 0.000 1.930 80 A HA 0.151 4.475 4.320 0.006 0.000 0.217 80 A C 2.207 179.858 177.584 0.112 0.000 1.175 80 A CA 1.367 53.449 52.037 0.075 0.000 0.627 80 A CB -0.670 18.360 19.000 0.050 0.000 0.815 80 A HN 0.477 nan 8.150 nan 0.000 0.443 81 L N -1.164 120.091 121.223 0.054 0.000 2.131 81 L HA 0.023 4.366 4.340 0.006 0.000 0.206 81 L C 2.278 179.137 176.870 -0.018 0.000 1.087 81 L CA 1.202 56.034 54.840 -0.013 0.000 0.767 81 L CB -1.061 40.971 42.059 -0.045 0.000 0.917 81 L HN 0.429 nan 8.230 nan 0.000 0.441 82 L N -1.024 120.213 121.223 0.025 0.000 2.083 82 L HA -0.229 4.114 4.340 0.006 0.000 0.209 82 L C 2.396 179.285 176.870 0.031 0.000 1.083 82 L CA 1.658 56.510 54.840 0.019 0.000 0.752 82 L CB -0.798 41.285 42.059 0.040 0.000 0.899 82 L HN 0.274 nan 8.230 nan 0.000 0.433 83 F N -0.766 119.157 119.950 -0.045 0.000 2.186 83 F HA -0.177 4.353 4.527 0.005 0.000 0.299 83 F C 1.952 177.708 175.800 -0.074 0.000 1.090 83 F CA 1.555 59.522 58.000 -0.056 0.000 1.307 83 F CB -0.189 38.783 39.000 -0.046 0.000 1.019 83 F HN 0.054 nan 8.300 nan 0.000 0.489 84 L N 0.461 121.631 121.223 -0.088 0.000 1.994 84 L HA -0.205 4.139 4.340 0.006 0.000 0.208 84 L C 3.144 179.862 176.870 -0.255 0.000 1.071 84 L CA 1.744 56.460 54.840 -0.206 0.000 0.745 84 L CB -1.366 40.637 42.059 -0.094 0.000 0.892 84 L HN 0.188 nan 8.230 nan 0.000 0.431 85 R N 0.366 120.751 120.500 -0.192 0.000 2.094 85 R HA -0.196 4.147 4.340 0.006 0.000 0.239 85 R C 2.198 178.393 176.300 -0.174 0.000 1.137 85 R CA 1.838 57.841 56.100 -0.162 0.000 0.943 85 R CB -1.566 28.664 30.300 -0.117 0.000 0.850 85 R HN 0.306 nan 8.270 nan 0.000 0.433 86 R N 0.673 121.055 120.500 -0.195 0.000 2.154 86 R HA -0.064 4.279 4.340 0.006 0.000 0.248 86 R C 0.528 176.671 176.300 -0.261 0.000 1.155 86 R CA 1.497 57.475 56.100 -0.204 0.000 0.979 86 R CB -0.223 29.951 30.300 -0.209 0.000 0.869 86 R HN 0.581 nan 8.270 nan 0.000 0.452 87 N N -0.499 117.978 118.700 -0.372 0.000 2.380 87 N HA 0.081 4.824 4.740 0.006 0.000 0.255 87 N C 0.373 175.755 175.510 -0.214 0.000 1.158 87 N CA 0.617 53.462 53.050 -0.341 0.000 0.878 87 N CB 1.440 39.598 38.487 -0.548 0.000 1.138 87 N HN 0.315 nan 8.380 nan 0.000 0.509 88 G N 0.150 108.854 108.800 -0.161 0.000 2.157 88 G HA2 -0.256 3.707 3.960 0.006 0.000 0.248 88 G HA3 -0.256 3.707 3.960 0.006 0.000 0.248 88 G C -0.032 174.817 174.900 -0.085 0.000 0.979 88 G CA -0.134 44.905 45.100 -0.102 0.000 0.650 88 G HN 0.210 nan 8.290 nan 0.000 0.529 89 V N 1.086 120.932 119.914 -0.113 0.000 2.370 89 V HA 0.552 4.676 4.120 0.006 0.000 0.279 89 V C 0.600 176.625 176.094 -0.115 0.000 1.029 89 V CA -0.655 61.593 62.300 -0.086 0.000 0.870 89 V CB 1.662 33.438 31.823 -0.079 0.000 0.984 89 V HN 0.407 nan 8.190 nan 0.000 0.451 90 Q N 3.426 123.192 119.800 -0.056 0.000 2.314 90 Q HA 0.494 4.838 4.340 0.006 0.000 0.258 90 Q C -0.845 175.062 176.000 -0.155 0.000 0.954 90 Q CA 0.466 56.241 55.803 -0.046 0.000 0.890 90 Q CB 1.514 30.282 28.738 0.050 0.000 1.210 90 Q HN 0.573 nan 8.270 nan 0.000 0.410 91 V N 5.487 125.262 119.914 -0.231 0.000 2.962 91 V HA 0.790 4.914 4.120 0.006 0.000 0.313 91 V C -1.164 174.835 176.094 -0.159 0.000 1.099 91 V CA -0.505 61.421 62.300 -0.623 0.000 0.971 91 V CB 1.571 33.013 31.823 -0.635 0.000 1.028 91 V HN 0.771 nan 8.190 nan 0.000 0.430 92 F N 0.666 120.569 119.950 -0.077 0.000 2.741 92 F HA 0.680 5.210 4.527 0.005 0.000 0.313 92 F C -0.933 174.961 175.800 0.158 0.000 1.153 92 F CA -1.272 56.775 58.000 0.077 0.000 0.931 92 F CB 1.077 40.143 39.000 0.111 0.000 1.335 92 F HN 0.423 nan 8.300 nan 0.000 0.460 93 D N 1.075 121.674 120.400 0.332 0.000 2.350 93 D HA 0.504 5.147 4.640 0.006 0.000 0.249 93 D C -0.855 175.621 176.300 0.293 0.000 1.119 93 D CA 0.645 54.776 54.000 0.218 0.000 0.886 93 D CB 1.546 42.438 40.800 0.153 0.000 1.195 93 D HN 0.782 nan 8.370 nan 0.000 0.437 94 S N 2.134 117.935 115.700 0.168 0.000 2.588 94 S HA 0.507 4.980 4.470 0.006 0.000 0.275 94 S C -2.128 172.520 174.600 0.080 0.000 1.130 94 S CA -1.244 57.046 58.200 0.150 0.000 0.855 94 S CB 1.608 64.868 63.200 0.099 0.000 1.116 94 S HN 0.270 nan 8.310 nan 0.000 0.472 95 P HA 0.078 nan 4.420 nan 0.000 0.222 95 P C 0.627 177.941 177.300 0.023 0.000 1.153 95 P CA 0.833 63.958 63.100 0.043 0.000 0.798 95 P CB 0.139 31.862 31.700 0.039 0.000 0.796 96 E N -0.386 119.820 120.200 0.009 0.000 2.204 96 E HA -0.104 4.250 4.350 0.006 0.000 0.195 96 E C 1.898 178.495 176.600 -0.005 0.000 0.990 96 E CA 0.741 57.136 56.400 -0.008 0.000 0.821 96 E CB -0.747 28.933 29.700 -0.035 0.000 0.750 96 E HN 0.239 nan 8.360 nan 0.000 0.477 97 L N -0.118 121.108 121.223 0.005 0.000 2.141 97 L HA -0.110 4.234 4.340 0.006 0.000 0.209 97 L C 2.387 179.268 176.870 0.019 0.000 1.094 97 L CA 0.849 55.697 54.840 0.013 0.000 0.763 97 L CB -0.421 41.656 42.059 0.031 0.000 0.908 97 L HN 0.163 nan 8.230 nan 0.000 0.437 98 A N -0.255 122.578 122.820 0.022 0.000 1.898 98 A HA -0.201 4.123 4.320 0.006 0.000 0.216 98 A C 1.973 179.565 177.584 0.014 0.000 1.181 98 A CA 1.709 53.760 52.037 0.023 0.000 0.620 98 A CB -0.398 18.618 19.000 0.027 0.000 0.819 98 A HN 0.317 nan 8.150 nan 0.000 0.442 99 D N -0.668 119.736 120.400 0.007 0.000 2.312 99 D HA -0.053 4.590 4.640 0.006 0.000 0.211 99 D C 1.733 178.030 176.300 -0.003 0.000 0.964 99 D CA 0.603 54.603 54.000 -0.001 0.000 0.877 99 D CB 0.023 40.821 40.800 -0.004 0.000 0.924 99 D HN 0.337 nan 8.370 nan 0.000 0.515 100 L N 0.716 121.938 121.223 -0.001 0.000 2.056 100 L HA -0.106 4.237 4.340 0.006 0.000 0.207 100 L C 2.221 179.091 176.870 -0.000 0.000 1.078 100 L CA 1.580 56.418 54.840 -0.004 0.000 0.749 100 L CB -0.677 41.380 42.059 -0.004 0.000 0.901 100 L HN -0.109 nan 8.230 nan 0.000 0.433 101 T N -1.274 113.284 114.554 0.007 0.000 2.701 101 T HA -0.142 4.211 4.350 0.006 0.000 0.263 101 T C 1.937 176.640 174.700 0.004 0.000 1.040 101 T CA 1.658 63.763 62.100 0.009 0.000 1.147 101 T CB -0.343 68.536 68.868 0.019 0.000 0.865 101 T HN 0.159 nan 8.240 nan 0.000 0.426 102 V N 1.533 121.448 119.914 0.002 0.000 2.261 102 V HA -0.120 4.004 4.120 0.006 0.000 0.246 102 V C 2.924 179.012 176.094 -0.011 0.000 1.047 102 V CA 2.091 64.388 62.300 -0.005 0.000 1.015 102 V CB -1.447 30.369 31.823 -0.010 0.000 0.642 102 V HN 0.606 nan 8.190 nan 0.000 0.446 103 G N -0.617 108.176 108.800 -0.012 0.000 2.450 103 G HA2 -0.215 3.749 3.960 0.006 0.000 0.220 103 G HA3 -0.215 3.749 3.960 0.006 0.000 0.220 103 G C 1.718 176.610 174.900 -0.014 0.000 1.130 103 G CA 1.160 46.251 45.100 -0.015 0.000 0.760 103 G HN 0.632 nan 8.290 nan 0.000 0.557 104 A N 1.148 123.962 122.820 -0.010 0.000 1.873 104 A HA 0.345 4.669 4.320 0.006 0.000 0.215 104 A C 2.831 180.408 177.584 -0.011 0.000 1.186 104 A CA 2.074 54.105 52.037 -0.010 0.000 0.616 104 A CB -0.806 18.190 19.000 -0.008 0.000 0.823 104 A HN 0.766 nan 8.150 nan 0.000 0.442 105 A N -0.259 122.556 122.820 -0.008 0.000 1.933 105 A HA -0.104 4.219 4.320 0.006 0.000 0.218 105 A C 2.289 179.867 177.584 -0.010 0.000 1.175 105 A CA 2.424 54.456 52.037 -0.008 0.000 0.628 105 A CB -1.193 17.805 19.000 -0.003 0.000 0.814 105 A HN 0.794 nan 8.150 nan 0.000 0.444 106 T N -4.720 109.826 114.554 -0.013 0.000 3.107 106 T HA 0.404 4.758 4.350 0.006 0.000 0.249 106 T C 1.423 176.113 174.700 -0.016 0.000 1.096 106 T CA 1.040 63.131 62.100 -0.016 0.000 1.012 106 T CB 0.130 68.985 68.868 -0.022 0.000 0.977 106 T HN 1.686 nan 8.240 nan 0.000 0.527 107 G N 0.692 109.483 108.800 -0.016 0.000 2.184 107 G HA2 -0.337 3.627 3.960 0.006 0.000 0.264 107 G HA3 -0.337 3.627 3.960 0.006 0.000 0.264 107 G C 0.830 175.719 174.900 -0.018 0.000 0.975 107 G CA 0.551 45.641 45.100 -0.016 0.000 0.642 107 G HN 0.526 nan 8.290 nan 0.000 0.536 108 E N -0.676 119.512 120.200 -0.020 0.000 2.106 108 E HA 0.156 4.510 4.350 0.006 0.000 0.192 108 E C 1.414 178.002 176.600 -0.020 0.000 0.984 108 E CA 1.104 57.491 56.400 -0.022 0.000 0.806 108 E CB 0.132 29.816 29.700 -0.026 0.000 0.750 108 E HN 0.701 nan 8.360 nan 0.000 0.458 109 I N 1.733 122.292 120.570 -0.018 0.000 2.339 109 I HA 0.193 4.366 4.170 0.006 0.000 0.290 109 I C 0.376 176.484 176.117 -0.015 0.000 0.994 109 I CA -0.605 60.686 61.300 -0.016 0.000 1.191 109 I CB 1.607 39.598 38.000 -0.015 0.000 1.343 109 I HN 0.132 nan 8.210 nan 0.000 0.458 110 S N 4.891 120.582 115.700 -0.014 0.000 2.585 110 S HA 0.167 4.640 4.470 0.006 0.000 0.273 110 S C 1.427 176.020 174.600 -0.013 0.000 1.339 110 S CA -0.972 57.220 58.200 -0.013 0.000 1.028 110 S CB 1.491 64.684 63.200 -0.012 0.000 0.906 110 S HN 0.420 nan 8.310 nan 0.000 0.528 111 V N 2.211 122.117 119.914 -0.013 0.000 2.233 111 V HA -0.268 3.855 4.120 0.006 0.000 0.252 111 V C 2.706 178.794 176.094 -0.011 0.000 1.063 111 V CA 2.603 64.895 62.300 -0.014 0.000 1.032 111 V CB -1.897 29.917 31.823 -0.016 0.000 0.645 111 V HN 0.955 nan 8.190 nan 0.000 0.446 112 S N -0.079 115.616 115.700 -0.009 0.000 2.382 112 S HA -0.185 4.289 4.470 0.006 0.000 0.228 112 S C 2.185 176.781 174.600 -0.007 0.000 1.027 112 S CA 1.669 59.866 58.200 -0.006 0.000 0.991 112 S CB -0.362 62.835 63.200 -0.005 0.000 0.823 112 S HN 0.656 nan 8.310 nan 0.000 0.469 113 S N 1.039 116.733 115.700 -0.010 0.000 2.383 113 S HA -0.035 4.439 4.470 0.006 0.000 0.227 113 S C 2.043 176.635 174.600 -0.014 0.000 1.026 113 S CA 0.868 59.061 58.200 -0.012 0.000 0.981 113 S CB -0.343 62.848 63.200 -0.014 0.000 0.818 113 S HN 0.339 nan 8.310 nan 0.000 0.472 114 V N 2.268 122.175 119.914 -0.012 0.000 2.287 114 V HA -0.238 3.886 4.120 0.006 0.000 0.248 114 V C 2.685 178.775 176.094 -0.006 0.000 1.053 114 V CA 1.812 64.106 62.300 -0.011 0.000 1.027 114 V CB -1.274 30.545 31.823 -0.008 0.000 0.646 114 V HN 0.546 nan 8.190 nan 0.000 0.447 115 A N -0.766 122.053 122.820 -0.001 0.000 1.933 115 A HA -0.285 4.038 4.320 0.006 0.000 0.218 115 A C 2.158 179.743 177.584 0.003 0.000 1.175 115 A CA 1.996 54.038 52.037 0.010 0.000 0.628 115 A CB -0.589 18.417 19.000 0.011 0.000 0.814 115 A HN 0.563 nan 8.150 nan 0.000 0.444 116 D N -0.982 119.413 120.400 -0.008 0.000 2.144 116 D HA -0.083 4.561 4.640 0.006 0.000 0.200 116 D C 1.786 178.067 176.300 -0.033 0.000 0.978 116 D CA 1.711 55.702 54.000 -0.014 0.000 0.833 116 D CB 0.036 40.828 40.800 -0.014 0.000 0.961 116 D HN 0.405 nan 8.370 nan 0.000 0.470 117 T N 0.908 115.436 114.554 -0.042 0.000 2.857 117 T HA -0.032 4.321 4.350 0.006 0.000 0.266 117 T C 2.204 176.824 174.700 -0.133 0.000 1.048 117 T CA 0.476 62.531 62.100 -0.076 0.000 1.139 117 T CB 0.017 68.845 68.868 -0.065 0.000 0.874 117 T HN 0.132 nan 8.240 nan 0.000 0.455 118 L N 0.449 121.618 121.223 -0.090 0.000 2.072 118 L HA 0.071 4.414 4.340 0.006 0.000 0.205 118 L C 2.831 179.660 176.870 -0.068 0.000 1.079 118 L CA 1.065 55.847 54.840 -0.097 0.000 0.752 118 L CB -0.545 41.559 42.059 0.075 0.000 0.906 118 L HN 0.093 nan 8.230 nan 0.000 0.436 119 R N 0.713 121.207 120.500 -0.010 0.000 2.091 119 R HA -0.235 4.109 4.340 0.006 0.000 0.238 119 R C 2.717 179.004 176.300 -0.023 0.000 1.136 119 R CA 2.100 58.206 56.100 0.011 0.000 0.959 119 R CB -0.147 30.164 30.300 0.018 0.000 0.856 119 R HN 0.315 nan 8.270 nan 0.000 0.437 120 R N 0.662 121.125 120.500 -0.063 0.000 2.073 120 R HA -0.014 4.329 4.340 0.006 0.000 0.229 120 R C 2.322 178.565 176.300 -0.094 0.000 1.120 120 R CA 1.485 57.549 56.100 -0.060 0.000 0.967 120 R CB -1.297 28.971 30.300 -0.054 0.000 0.862 120 R HN 0.284 nan 8.270 nan 0.000 0.436 121 L N -1.155 119.920 121.223 -0.247 0.000 2.093 121 L HA -0.040 4.303 4.340 0.006 0.000 0.208 121 L C 2.064 178.762 176.870 -0.287 0.000 1.085 121 L CA 1.364 55.964 54.840 -0.400 0.000 0.755 121 L CB -0.066 41.432 42.059 -0.935 0.000 0.904 121 L HN 0.444 nan 8.230 nan 0.000 0.435 122 Y N -1.420 118.876 120.300 -0.008 0.000 2.467 122 Y HA 0.331 4.884 4.550 0.005 0.000 0.259 122 Y C 1.509 177.432 175.900 0.039 0.000 1.084 122 Y CA -0.617 57.485 58.100 0.003 0.000 1.275 122 Y CB -0.743 37.669 38.460 -0.081 0.000 1.208 122 Y HN -0.078 nan 8.280 nan 0.000 0.511 123 G N 0.381 109.270 108.800 0.147 0.000 2.606 123 G HA2 0.436 4.399 3.960 0.006 0.000 0.252 123 G HA3 0.436 4.399 3.960 0.006 0.000 0.252 123 G C 0.460 175.410 174.900 0.084 0.000 1.206 123 G CA 0.299 45.460 45.100 0.101 0.000 0.861 123 G HN 0.403 nan 8.290 nan 0.000 0.561 124 S N 0.000 115.738 115.700 0.063 0.000 2.498 124 S HA 0.000 4.473 4.470 0.006 0.000 0.327 124 S CA 0.000 58.229 58.200 0.049 0.000 1.107 124 S CB 0.000 63.222 63.200 0.037 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517