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 1lia_1_L DATA FIRST_RESID 1 DATA SEQUENCE MLDAFSRVVV NSDSKAAYVS GSDLQALKTF INDGNKRLDA VNYIVSNSSC DATA SEQUENCE IVSDAISGMI CENPGLITPG GNXXCYTNRR MAACLRDGEI ILRYVSYALL DATA SEQUENCE AGDASVLEDR CLNGLKETYI ALGVPTNSTV RAVSIMKAAA VCFISNTAEV DATA SEQUENCE IEGDCSALAS EVASYCDRVV AAVS 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 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 L N 2.969 124.184 121.223 -0.013 0.000 2.352 2 L HA 0.744 5.084 4.340 -0.000 0.000 0.269 2 L C -0.138 176.730 176.870 -0.003 0.000 1.034 2 L CA 0.291 55.126 54.840 -0.008 0.000 0.806 2 L CB 1.577 43.631 42.059 -0.008 0.000 1.244 2 L HN 0.749 nan 8.230 nan 0.000 0.447 3 D N -0.303 120.098 120.400 0.001 0.000 2.781 3 D HA 0.504 5.144 4.640 -0.000 0.000 0.295 3 D C 0.508 176.782 176.300 -0.043 0.000 1.143 3 D CA -0.099 53.903 54.000 0.003 0.000 1.076 3 D CB 0.422 41.239 40.800 0.027 0.000 1.444 3 D HN 0.433 nan 8.370 nan 0.000 0.567 4 A N -0.855 121.874 122.820 -0.152 0.000 1.978 4 A HA -0.073 4.246 4.320 -0.000 0.000 0.220 4 A C 1.747 179.092 177.584 -0.398 0.000 1.170 4 A CA 1.280 53.105 52.037 -0.353 0.000 0.636 4 A CB -1.078 17.419 19.000 -0.838 0.000 0.810 4 A HN 0.475 nan 8.150 nan 0.000 0.448 5 F N 0.115 119.914 119.950 -0.251 0.000 2.219 5 F HA -0.030 4.496 4.527 -0.001 0.000 0.294 5 F C 2.743 178.483 175.800 -0.100 0.000 1.086 5 F CA 1.292 59.194 58.000 -0.163 0.000 1.330 5 F CB -0.520 38.384 39.000 -0.160 0.000 1.047 5 F HN 0.098 nan 8.300 nan 0.000 0.495 6 S N 0.184 115.935 115.700 0.085 0.000 2.382 6 S HA -0.235 4.235 4.470 -0.000 0.000 0.228 6 S C 1.995 176.595 174.600 0.001 0.000 1.027 6 S CA 1.408 59.626 58.200 0.030 0.000 0.991 6 S CB -0.393 62.816 63.200 0.014 0.000 0.823 6 S HN 0.193 nan 8.310 nan 0.000 0.469 7 R N 1.660 122.150 120.500 -0.018 0.000 2.096 7 R HA 0.009 4.348 4.340 -0.000 0.000 0.235 7 R C 1.861 178.143 176.300 -0.030 0.000 1.127 7 R CA 1.272 57.356 56.100 -0.026 0.000 0.968 7 R CB -0.959 29.319 30.300 -0.036 0.000 0.861 7 R HN 0.288 nan 8.270 nan 0.000 0.440 8 V N -0.558 119.330 119.914 -0.043 0.000 2.379 8 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 8 V C 2.242 178.326 176.094 -0.016 0.000 1.044 8 V CA 1.565 63.842 62.300 -0.039 0.000 1.036 8 V CB -0.308 31.476 31.823 -0.065 0.000 0.664 8 V HN 0.164 nan 8.190 nan 0.000 0.453 9 V N 0.814 120.725 119.914 -0.006 0.000 2.427 9 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 9 V C 2.535 178.619 176.094 -0.017 0.000 1.051 9 V CA 2.107 64.402 62.300 -0.008 0.000 1.048 9 V CB -0.075 31.749 31.823 0.001 0.000 0.666 9 V HN 0.589 nan 8.190 nan 0.000 0.456 10 V N -1.606 118.299 119.914 -0.015 0.000 2.809 10 V HA -0.101 4.019 4.120 -0.000 0.000 0.256 10 V C 2.029 178.114 176.094 -0.015 0.000 1.080 10 V CA 1.963 64.252 62.300 -0.017 0.000 1.102 10 V CB -0.883 30.931 31.823 -0.014 0.000 0.705 10 V HN 0.495 nan 8.190 nan 0.000 0.475 11 N N 1.180 119.872 118.700 -0.014 0.000 2.250 11 N HA -0.024 4.715 4.740 -0.000 0.000 0.181 11 N C 2.020 177.525 175.510 -0.009 0.000 1.017 11 N CA 1.731 54.774 53.050 -0.011 0.000 0.866 11 N CB -0.132 38.349 38.487 -0.011 0.000 0.985 11 N HN 0.558 nan 8.380 nan 0.000 0.429 12 S N 0.527 116.221 115.700 -0.011 0.000 2.436 12 S HA -0.086 4.384 4.470 -0.000 0.000 0.228 12 S C 1.430 176.018 174.600 -0.020 0.000 1.014 12 S CA 0.564 58.759 58.200 -0.009 0.000 0.950 12 S CB -0.047 63.149 63.200 -0.006 0.000 0.784 12 S HN 0.367 nan 8.310 nan 0.000 0.504 13 D N 2.299 122.682 120.400 -0.028 0.000 2.084 13 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 13 D C 2.140 178.425 176.300 -0.025 0.000 0.990 13 D CA 1.827 55.805 54.000 -0.038 0.000 0.826 13 D CB -0.290 40.488 40.800 -0.037 0.000 0.971 13 D HN 0.400 nan 8.370 nan 0.000 0.453 14 S N -0.515 115.175 115.700 -0.016 0.000 2.419 14 S HA -0.164 4.306 4.470 -0.000 0.000 0.235 14 S C 1.701 176.298 174.600 -0.005 0.000 1.019 14 S CA 0.792 58.986 58.200 -0.011 0.000 0.982 14 S CB -0.433 62.762 63.200 -0.008 0.000 0.789 14 S HN 0.293 nan 8.310 nan 0.000 0.490 15 K N 1.271 121.669 120.400 -0.003 0.000 2.459 15 K HA 0.408 4.728 4.320 -0.000 0.000 0.193 15 K C 0.834 177.440 176.600 0.010 0.000 1.030 15 K CA 0.422 56.713 56.287 0.006 0.000 1.026 15 K CB -0.278 32.228 32.500 0.011 0.000 0.809 15 K HN 0.495 nan 8.250 nan 0.000 0.504 16 A N 0.954 123.774 122.820 -0.000 0.000 2.687 16 A HA -0.183 4.136 4.320 -0.000 0.000 0.299 16 A C 0.192 177.790 177.584 0.024 0.000 1.497 16 A CA 0.779 52.815 52.037 -0.003 0.000 0.751 16 A CB -1.969 17.034 19.000 0.005 0.000 1.048 16 A HN 0.416 nan 8.150 nan 0.000 0.464 17 A N -0.370 122.462 122.820 0.021 0.000 2.356 17 A HA 0.772 5.091 4.320 -0.000 0.000 0.323 17 A C -0.346 177.279 177.584 0.069 0.000 1.119 17 A CA -0.598 51.489 52.037 0.083 0.000 0.790 17 A CB 0.613 19.654 19.000 0.067 0.000 1.273 17 A HN 0.917 nan 8.150 nan 0.000 0.452 18 Y N 0.436 120.739 120.300 0.005 0.000 2.309 18 Y HA 0.341 4.891 4.550 0.000 0.000 0.327 18 Y C 0.937 176.841 175.900 0.008 0.000 1.172 18 Y CA 0.080 58.184 58.100 0.007 0.000 1.280 18 Y CB 1.224 39.688 38.460 0.007 0.000 1.234 18 Y HN 0.507 nan 8.280 nan 0.000 0.512 19 V N 3.315 123.304 119.914 0.125 0.000 2.555 19 V HA 0.453 4.572 4.120 -0.000 0.000 0.286 19 V C -0.140 176.013 176.094 0.099 0.000 1.044 19 V CA 0.214 62.566 62.300 0.086 0.000 1.026 19 V CB 0.736 32.590 31.823 0.052 0.000 0.981 19 V HN 0.784 nan 8.190 nan 0.000 0.480 20 S N 3.823 119.565 115.700 0.070 0.000 2.632 20 S HA 0.731 5.201 4.470 -0.000 0.000 0.289 20 S C 0.937 175.559 174.600 0.035 0.000 1.115 20 S CA 0.057 58.289 58.200 0.053 0.000 0.889 20 S CB 1.516 64.744 63.200 0.046 0.000 1.116 20 S HN 1.715 nan 8.310 nan 0.000 0.486 21 G N 2.290 111.108 108.800 0.030 0.000 3.344 21 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.377 21 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.377 21 G C 1.637 176.548 174.900 0.019 0.000 1.996 21 G CA 2.084 47.198 45.100 0.022 0.000 2.245 21 G HN 0.774 nan 8.290 nan 0.000 0.971 22 S N 0.609 116.318 115.700 0.015 0.000 2.335 22 S HA -0.100 4.370 4.470 -0.000 0.000 0.216 22 S C 2.085 176.688 174.600 0.005 0.000 1.032 22 S CA 2.018 60.224 58.200 0.010 0.000 1.000 22 S CB -0.606 62.598 63.200 0.008 0.000 0.928 22 S HN 0.577 nan 8.310 nan 0.000 0.434 23 D N 1.048 121.450 120.400 0.003 0.000 2.158 23 D HA -0.121 4.518 4.640 -0.000 0.000 0.197 23 D C 1.796 178.088 176.300 -0.014 0.000 0.995 23 D CA 0.938 54.932 54.000 -0.010 0.000 0.846 23 D CB -0.280 40.518 40.800 -0.004 0.000 0.941 23 D HN 0.221 nan 8.370 nan 0.000 0.456 24 L N 0.239 121.468 121.223 0.009 0.000 2.093 24 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 24 L C 2.120 179.004 176.870 0.023 0.000 1.085 24 L CA 1.554 56.409 54.840 0.025 0.000 0.755 24 L CB -0.618 41.464 42.059 0.038 0.000 0.904 24 L HN -0.060 nan 8.230 nan 0.000 0.435 25 Q N -0.810 119.000 119.800 0.017 0.000 2.230 25 Q HA -0.030 4.310 4.340 -0.000 0.000 0.202 25 Q C 2.134 178.142 176.000 0.014 0.000 0.963 25 Q CA 1.495 57.309 55.803 0.019 0.000 0.866 25 Q CB -0.192 28.556 28.738 0.015 0.000 0.931 25 Q HN 0.478 nan 8.270 nan 0.000 0.452 26 A N -0.298 122.522 122.820 -0.002 0.000 1.898 26 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 26 A C 1.752 179.326 177.584 -0.016 0.000 1.181 26 A CA 1.223 53.254 52.037 -0.011 0.000 0.620 26 A CB -0.484 18.498 19.000 -0.030 0.000 0.819 26 A HN 0.398 nan 8.150 nan 0.000 0.442 27 L N -0.356 120.833 121.223 -0.058 0.000 2.240 27 L HA 0.003 4.343 4.340 -0.000 0.000 0.211 27 L C 2.189 179.092 176.870 0.054 0.000 1.106 27 L CA 1.624 56.390 54.840 -0.124 0.000 0.793 27 L CB -0.792 41.126 42.059 -0.235 0.000 0.927 27 L HN 0.343 nan 8.230 nan 0.000 0.446 28 K N -1.180 119.262 120.400 0.070 0.000 2.057 28 K HA -0.134 4.185 4.320 -0.000 0.000 0.207 28 K C 1.946 178.601 176.600 0.092 0.000 1.049 28 K CA 1.833 58.177 56.287 0.096 0.000 0.931 28 K CB -0.259 32.280 32.500 0.066 0.000 0.714 28 K HN 0.269 nan 8.250 nan 0.000 0.440 29 T N 0.920 115.514 114.554 0.067 0.000 2.746 29 T HA -0.159 4.190 4.350 -0.000 0.000 0.267 29 T C 1.455 176.204 174.700 0.081 0.000 1.039 29 T CA 1.192 63.325 62.100 0.055 0.000 1.142 29 T CB -0.358 68.531 68.868 0.035 0.000 0.866 29 T HN 0.182 nan 8.240 nan 0.000 0.444 30 F N 2.550 122.478 119.950 -0.037 0.000 2.095 30 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 30 F C 1.913 177.744 175.800 0.052 0.000 1.104 30 F CA 1.296 59.282 58.000 -0.023 0.000 1.232 30 F CB -0.448 38.479 39.000 -0.121 0.000 0.987 30 F HN 0.231 nan 8.300 nan 0.000 0.475 31 I N -1.820 118.946 120.570 0.328 0.000 2.830 31 I HA -0.128 4.041 4.170 -0.000 0.000 0.263 31 I C 1.819 177.986 176.117 0.083 0.000 1.230 31 I CA 0.992 62.438 61.300 0.243 0.000 1.480 31 I CB -0.796 37.375 38.000 0.285 0.000 1.095 31 I HN 0.033 nan 8.210 nan 0.000 0.455 32 N N 1.582 120.314 118.700 0.054 0.000 2.171 32 N HA -0.114 4.626 4.740 -0.000 0.000 0.184 32 N C 0.732 176.228 175.510 -0.024 0.000 1.021 32 N CA 1.290 54.351 53.050 0.018 0.000 0.854 32 N CB -0.245 38.253 38.487 0.019 0.000 0.994 32 N HN 0.430 nan 8.380 nan 0.000 0.426 33 D N -0.328 120.032 120.400 -0.067 0.000 2.561 33 D HA 0.180 4.820 4.640 -0.000 0.000 0.232 33 D C 1.322 177.509 176.300 -0.189 0.000 1.198 33 D CA -0.051 53.885 54.000 -0.107 0.000 0.826 33 D CB -0.148 40.588 40.800 -0.106 0.000 0.992 33 D HN 0.240 nan 8.370 nan 0.000 0.490 34 G N 0.591 109.290 108.800 -0.169 0.000 2.430 34 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 34 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 34 G C 1.578 176.406 174.900 -0.119 0.000 1.146 34 G CA 0.085 45.066 45.100 -0.198 0.000 0.793 34 G HN 0.243 nan 8.290 nan 0.000 0.537 35 N N 0.579 119.233 118.700 -0.075 0.000 2.216 35 N HA -0.050 4.690 4.740 -0.000 0.000 0.183 35 N C 2.184 177.649 175.510 -0.075 0.000 1.017 35 N CA 1.168 54.183 53.050 -0.059 0.000 0.861 35 N CB -0.014 38.453 38.487 -0.033 0.000 0.986 35 N HN 0.354 nan 8.380 nan 0.000 0.428 36 K N 0.840 121.195 120.400 -0.075 0.000 2.155 36 K HA -0.094 4.226 4.320 -0.000 0.000 0.203 36 K C 1.941 178.477 176.600 -0.107 0.000 1.052 36 K CA 0.739 56.982 56.287 -0.073 0.000 0.948 36 K CB -0.160 32.316 32.500 -0.040 0.000 0.728 36 K HN 0.164 nan 8.250 nan 0.000 0.448 37 R N 1.175 121.595 120.500 -0.133 0.000 2.091 37 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 37 R C 2.005 178.238 176.300 -0.111 0.000 1.136 37 R CA 1.081 57.102 56.100 -0.132 0.000 0.959 37 R CB -0.207 29.960 30.300 -0.221 0.000 0.856 37 R HN 0.072 nan 8.270 nan 0.000 0.437 38 L N 1.220 122.377 121.223 -0.111 0.000 2.141 38 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 38 L C 1.818 178.577 176.870 -0.184 0.000 1.094 38 L CA 1.656 56.434 54.840 -0.103 0.000 0.763 38 L CB -0.558 41.459 42.059 -0.071 0.000 0.908 38 L HN 0.204 nan 8.230 nan 0.000 0.437 39 D N -0.652 119.594 120.400 -0.257 0.000 2.123 39 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 39 D C 2.217 178.019 176.300 -0.829 0.000 0.976 39 D CA 1.358 55.035 54.000 -0.538 0.000 0.831 39 D CB 0.123 40.679 40.800 -0.407 0.000 0.974 39 D HN 0.275 nan 8.370 nan 0.000 0.469 40 A N 0.680 123.255 122.820 -0.408 0.000 1.940 40 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 40 A C 2.495 180.003 177.584 -0.127 0.000 1.176 40 A CA 1.261 53.184 52.037 -0.190 0.000 0.631 40 A CB -0.651 18.325 19.000 -0.040 0.000 0.814 40 A HN 0.160 nan 8.150 nan 0.000 0.446 41 V N 0.497 120.336 119.914 -0.126 0.000 2.548 41 V HA -0.173 3.947 4.120 -0.000 0.000 0.249 41 V C 2.384 178.419 176.094 -0.098 0.000 1.055 41 V CA 2.010 64.272 62.300 -0.063 0.000 1.065 41 V CB -0.958 30.850 31.823 -0.024 0.000 0.681 41 V HN 0.689 nan 8.190 nan 0.000 0.462 42 N N 0.332 118.917 118.700 -0.191 0.000 2.080 42 N HA -0.178 4.561 4.740 -0.000 0.000 0.189 42 N C 1.688 177.147 175.510 -0.084 0.000 1.036 42 N CA 1.706 54.661 53.050 -0.159 0.000 0.846 42 N CB -0.380 37.980 38.487 -0.211 0.000 1.015 42 N HN 0.485 nan 8.380 nan 0.000 0.423 43 Y N 0.430 120.711 120.300 -0.031 0.000 2.556 43 Y HA -0.040 4.509 4.550 -0.000 0.000 0.290 43 Y C 1.919 177.739 175.900 -0.133 0.000 1.149 43 Y CA -0.022 58.040 58.100 -0.064 0.000 1.329 43 Y CB -0.427 38.051 38.460 0.030 0.000 0.975 43 Y HN 0.148 nan 8.280 nan 0.000 0.561 44 I N -0.568 120.019 120.570 0.029 0.000 2.270 44 I HA -0.149 4.021 4.170 -0.000 0.000 0.239 44 I C 2.505 178.571 176.117 -0.086 0.000 1.080 44 I CA 1.314 62.601 61.300 -0.021 0.000 1.383 44 I CB -1.462 36.543 38.000 0.009 0.000 1.097 44 I HN 0.204 nan 8.210 nan 0.000 0.420 45 V N -0.973 118.899 119.914 -0.070 0.000 2.626 45 V HA -0.124 3.995 4.120 -0.000 0.000 0.252 45 V C 2.244 178.284 176.094 -0.090 0.000 1.067 45 V CA 1.857 64.109 62.300 -0.080 0.000 1.081 45 V CB -1.212 30.571 31.823 -0.066 0.000 0.686 45 V HN 0.295 nan 8.190 nan 0.000 0.468 46 S N 1.031 116.676 115.700 -0.092 0.000 2.489 46 S HA 0.023 4.493 4.470 -0.000 0.000 0.228 46 S C 1.269 175.769 174.600 -0.168 0.000 0.995 46 S CA 1.360 59.502 58.200 -0.097 0.000 0.934 46 S CB -0.507 62.662 63.200 -0.052 0.000 0.771 46 S HN 0.803 nan 8.310 nan 0.000 0.522 47 N N 0.620 119.151 118.700 -0.281 0.000 2.282 47 N HA 0.136 4.876 4.740 -0.000 0.000 0.240 47 N C 1.280 176.643 175.510 -0.244 0.000 1.182 47 N CA 0.204 53.012 53.050 -0.404 0.000 0.874 47 N CB 0.597 38.428 38.487 -1.094 0.000 1.126 47 N HN 0.296 nan 8.380 nan 0.000 0.516 48 S N -0.854 114.759 115.700 -0.145 0.000 2.383 48 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 48 S C 1.887 176.459 174.600 -0.047 0.000 1.026 48 S CA 0.961 59.111 58.200 -0.084 0.000 0.981 48 S CB -0.297 62.858 63.200 -0.076 0.000 0.818 48 S HN 0.145 nan 8.310 nan 0.000 0.472 49 S N 1.711 117.384 115.700 -0.044 0.000 2.370 49 S HA -0.182 4.287 4.470 -0.000 0.000 0.226 49 S C 2.307 176.908 174.600 0.002 0.000 1.033 49 S CA 1.193 59.383 58.200 -0.018 0.000 1.011 49 S CB -1.272 61.917 63.200 -0.017 0.000 0.852 49 S HN 0.859 nan 8.310 nan 0.000 0.457 50 C N 2.176 121.478 119.300 0.003 0.000 2.425 50 C HA 0.029 4.488 4.460 -0.000 0.000 0.277 50 C C 2.397 177.440 174.990 0.088 0.000 1.280 50 C CA 0.235 59.283 59.018 0.050 0.000 1.744 50 C CB -1.528 26.255 27.740 0.071 0.000 1.989 50 C HN 0.565 nan 8.230 nan 0.000 0.491 51 I N 0.963 121.585 120.570 0.088 0.000 2.163 51 I HA -0.162 4.008 4.170 -0.000 0.000 0.243 51 I C 2.724 178.888 176.117 0.079 0.000 1.085 51 I CA 1.876 63.250 61.300 0.123 0.000 1.347 51 I CB -0.434 37.627 38.000 0.103 0.000 1.044 51 I HN 0.262 nan 8.210 nan 0.000 0.408 52 V N 0.654 120.597 119.914 0.049 0.000 2.407 52 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 52 V C 2.575 178.691 176.094 0.037 0.000 1.041 52 V CA 1.950 64.274 62.300 0.039 0.000 1.040 52 V CB -0.510 31.327 31.823 0.024 0.000 0.671 52 V HN 0.553 nan 8.190 nan 0.000 0.455 53 S N 0.310 116.030 115.700 0.033 0.000 2.351 53 S HA -0.323 4.147 4.470 -0.000 0.000 0.220 53 S C 1.935 176.555 174.600 0.033 0.000 1.035 53 S CA 1.751 59.968 58.200 0.029 0.000 1.031 53 S CB -0.823 62.392 63.200 0.026 0.000 0.928 53 S HN 0.722 nan 8.310 nan 0.000 0.433 54 D N 2.109 122.534 120.400 0.042 0.000 2.221 54 D HA -0.106 4.534 4.640 -0.000 0.000 0.204 54 D C 1.959 178.282 176.300 0.038 0.000 0.982 54 D CA 1.274 55.299 54.000 0.041 0.000 0.857 54 D CB -0.250 40.582 40.800 0.053 0.000 0.934 54 D HN 0.519 nan 8.370 nan 0.000 0.475 55 A N 0.346 123.192 122.820 0.043 0.000 1.874 55 A HA -0.043 4.277 4.320 -0.000 0.000 0.214 55 A C 2.202 179.806 177.584 0.033 0.000 1.189 55 A CA 0.636 52.697 52.037 0.040 0.000 0.615 55 A CB -0.437 18.592 19.000 0.049 0.000 0.830 55 A HN 0.219 nan 8.150 nan 0.000 0.443 56 I N 0.184 120.773 120.570 0.031 0.000 2.439 56 I HA -0.127 4.043 4.170 -0.000 0.000 0.251 56 I C 2.503 178.632 176.117 0.022 0.000 1.139 56 I CA 1.308 62.623 61.300 0.025 0.000 1.438 56 I CB -0.188 37.826 38.000 0.023 0.000 1.085 56 I HN 0.163 nan 8.210 nan 0.000 0.427 57 S N 0.296 116.009 115.700 0.023 0.000 2.383 57 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 57 S C 2.192 176.803 174.600 0.018 0.000 1.026 57 S CA 1.235 59.447 58.200 0.020 0.000 0.981 57 S CB -0.758 62.455 63.200 0.021 0.000 0.818 57 S HN 0.596 nan 8.310 nan 0.000 0.472 58 G N 1.144 109.956 108.800 0.019 0.000 2.443 58 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.219 58 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.219 58 G C 1.324 176.233 174.900 0.015 0.000 1.131 58 G CA 0.554 45.664 45.100 0.017 0.000 0.775 58 G HN 0.417 nan 8.290 nan 0.000 0.547 59 M N -0.183 119.427 119.600 0.017 0.000 2.132 59 M HA 0.075 4.555 4.480 -0.000 0.000 0.263 59 M C 2.361 178.668 176.300 0.010 0.000 1.065 59 M CA 1.344 56.652 55.300 0.014 0.000 1.122 59 M CB -0.119 32.490 32.600 0.014 0.000 1.365 59 M HN 0.225 nan 8.290 nan 0.000 0.411 60 I N -0.468 120.109 120.570 0.012 0.000 2.439 60 I HA -0.294 3.876 4.170 -0.000 0.000 0.251 60 I C 2.434 178.556 176.117 0.009 0.000 1.139 60 I CA 0.529 61.836 61.300 0.011 0.000 1.438 60 I CB -0.349 37.660 38.000 0.016 0.000 1.085 60 I HN 0.431 nan 8.210 nan 0.000 0.427 61 C N 0.837 120.143 119.300 0.010 0.000 2.385 61 C HA -0.225 4.234 4.460 -0.000 0.000 0.275 61 C C 2.558 177.551 174.990 0.005 0.000 1.207 61 C CA 1.391 60.413 59.018 0.008 0.000 1.760 61 C CB -1.050 26.694 27.740 0.008 0.000 2.051 61 C HN 0.505 nan 8.230 nan 0.000 0.467 62 E N -0.716 119.487 120.200 0.005 0.000 2.447 62 E HA 0.012 4.362 4.350 -0.000 0.000 0.195 62 E C 0.257 176.858 176.600 0.001 0.000 1.028 62 E CA 0.197 56.599 56.400 0.003 0.000 0.876 62 E CB 0.059 29.762 29.700 0.005 0.000 0.885 62 E HN 0.483 nan 8.360 nan 0.000 0.500 63 N N 0.236 118.937 118.700 0.001 0.000 2.640 63 N HA 0.141 4.881 4.740 -0.000 0.000 0.262 63 N C -2.537 172.971 175.510 -0.003 0.000 1.174 63 N CA -1.904 51.145 53.050 -0.002 0.000 0.791 63 N CB 1.317 39.803 38.487 -0.002 0.000 1.279 63 N HN -0.263 nan 8.380 nan 0.000 0.535 64 P HA 0.097 nan 4.420 nan 0.000 0.234 64 P C 1.207 178.498 177.300 -0.015 0.000 1.167 64 P CA 0.542 63.638 63.100 -0.006 0.000 0.763 64 P CB 0.213 31.909 31.700 -0.007 0.000 0.835 65 G N -0.310 108.479 108.800 -0.019 0.000 2.498 65 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 65 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 65 G C 1.282 176.166 174.900 -0.027 0.000 1.119 65 G CA 0.241 45.322 45.100 -0.030 0.000 0.766 65 G HN 0.188 nan 8.290 nan 0.000 0.552 66 L N 0.983 122.201 121.223 -0.009 0.000 2.156 66 L HA 0.171 4.510 4.340 -0.000 0.000 0.208 66 L C 2.468 179.357 176.870 0.032 0.000 1.095 66 L CA 1.090 55.934 54.840 0.006 0.000 0.770 66 L CB -0.207 41.855 42.059 0.006 0.000 0.914 66 L HN 0.518 nan 8.230 nan 0.000 0.439 67 I N -5.411 115.175 120.570 0.027 0.000 3.976 67 I HA 0.181 4.351 4.170 -0.000 0.000 0.337 67 I C 0.908 177.024 176.117 -0.002 0.000 1.359 67 I CA -0.156 61.191 61.300 0.079 0.000 1.098 67 I CB -0.239 37.807 38.000 0.076 0.000 1.027 67 I HN -0.074 nan 8.210 nan 0.000 0.394 68 T N 2.750 117.229 114.554 -0.124 0.000 2.868 68 T HA 0.304 4.654 4.350 -0.000 0.000 0.292 68 T C -2.422 171.875 174.700 -0.672 0.000 1.028 68 T CA -1.367 60.557 62.100 -0.294 0.000 1.059 68 T CB 0.552 69.314 68.868 -0.177 0.000 0.991 68 T HN 0.042 nan 8.240 nan 0.000 0.531 69 P HA 0.177 nan 4.420 nan 0.000 0.258 69 P C 0.695 177.766 177.300 -0.382 0.000 1.187 69 P CA 0.829 63.380 63.100 -0.916 0.000 0.767 69 P CB -0.043 31.382 31.700 -0.457 0.000 0.770 70 G N 2.440 111.111 108.800 -0.216 0.000 2.307 70 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.210 70 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.210 70 G C 0.560 175.456 174.900 -0.006 0.000 1.005 70 G CA -0.231 44.841 45.100 -0.047 0.000 0.634 70 G HN 0.838 nan 8.290 nan 0.000 0.496 71 G N 0.419 109.200 108.800 -0.032 0.000 2.491 71 G HA2 0.408 4.367 3.960 -0.000 0.000 0.238 71 G HA3 0.408 4.367 3.960 -0.000 0.000 0.238 71 G C 0.185 175.137 174.900 0.086 0.000 1.277 71 G CA 0.799 45.911 45.100 0.020 0.000 0.851 71 G HN 0.582 nan 8.290 nan 0.000 0.573 76 Y N 3.392 123.682 120.300 -0.017 0.000 2.309 76 Y HA 0.518 5.067 4.550 -0.001 0.000 0.327 76 Y C 0.932 176.827 175.900 -0.010 0.000 1.172 76 Y CA 1.800 59.893 58.100 -0.012 0.000 1.280 76 Y CB 0.607 39.060 38.460 -0.011 0.000 1.234 76 Y HN 0.724 nan 8.280 nan 0.000 0.512 77 T N 0.963 115.142 114.554 -0.626 0.000 0.541 77 T HA -0.259 4.090 4.350 -0.000 0.000 0.774 77 T C 0.354 174.936 174.700 -0.196 0.000 0.992 77 T CA 0.773 62.597 62.100 -0.460 0.000 4.077 77 T CB -1.141 67.508 68.868 -0.364 0.000 2.303 77 T HN 0.911 nan 8.240 nan 0.000 0.398 78 N N -0.086 118.526 118.700 -0.146 0.000 2.396 78 N HA 0.016 4.756 4.740 -0.000 0.000 0.180 78 N C 2.153 177.628 175.510 -0.058 0.000 1.028 78 N CA 0.761 53.764 53.050 -0.079 0.000 0.893 78 N CB -0.134 38.318 38.487 -0.060 0.000 0.967 78 N HN 0.549 nan 8.380 nan 0.000 0.440 79 R N 0.972 121.431 120.500 -0.069 0.000 2.119 79 R HA 0.078 4.418 4.340 -0.000 0.000 0.222 79 R C 1.587 177.866 176.300 -0.034 0.000 1.088 79 R CA 0.853 56.925 56.100 -0.045 0.000 0.984 79 R CB 0.184 30.454 30.300 -0.051 0.000 0.884 79 R HN 0.202 nan 8.270 nan 0.000 0.447 80 R N -0.520 119.953 120.500 -0.044 0.000 2.140 80 R HA -0.004 4.336 4.340 -0.000 0.000 0.213 80 R C 2.004 178.294 176.300 -0.018 0.000 1.059 80 R CA 0.722 56.805 56.100 -0.027 0.000 1.000 80 R CB -0.107 30.179 30.300 -0.023 0.000 0.910 80 R HN 0.129 nan 8.270 nan 0.000 0.455 81 M N 0.545 120.133 119.600 -0.020 0.000 2.419 81 M HA 0.083 4.562 4.480 -0.000 0.000 0.264 81 M C 1.829 178.126 176.300 -0.005 0.000 1.082 81 M CA 1.054 56.349 55.300 -0.008 0.000 1.119 81 M CB 0.028 32.623 32.600 -0.008 0.000 1.398 81 M HN 0.060 nan 8.290 nan 0.000 0.453 82 A N -0.529 122.286 122.820 -0.009 0.000 1.930 82 A HA 0.286 4.605 4.320 -0.000 0.000 0.215 82 A C 2.299 179.887 177.584 0.007 0.000 1.176 82 A CA 1.284 53.320 52.037 -0.001 0.000 0.632 82 A CB -1.118 17.879 19.000 -0.005 0.000 0.819 82 A HN 0.553 nan 8.150 nan 0.000 0.445 83 A N -1.010 121.813 122.820 0.005 0.000 1.930 83 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 83 A C 2.357 179.954 177.584 0.022 0.000 1.175 83 A CA 1.661 53.708 52.037 0.016 0.000 0.627 83 A CB -1.267 17.739 19.000 0.010 0.000 0.815 83 A HN 0.817 nan 8.150 nan 0.000 0.443 84 C N -0.800 118.505 119.300 0.007 0.000 2.475 84 C HA 0.164 4.623 4.460 -0.000 0.000 0.279 84 C C 2.485 177.490 174.990 0.026 0.000 1.322 84 C CA 0.822 59.846 59.018 0.010 0.000 1.734 84 C CB -1.501 26.232 27.740 -0.012 0.000 2.005 84 C HN 0.552 nan 8.230 nan 0.000 0.495 85 L N 1.216 122.452 121.223 0.021 0.000 2.275 85 L HA -0.063 4.277 4.340 -0.000 0.000 0.215 85 L C 2.872 179.759 176.870 0.028 0.000 1.119 85 L CA 1.748 56.602 54.840 0.023 0.000 0.790 85 L CB -0.429 41.639 42.059 0.015 0.000 0.919 85 L HN 0.536 nan 8.230 nan 0.000 0.443 86 R N -1.433 119.087 120.500 0.033 0.000 2.156 86 R HA 0.004 4.344 4.340 -0.000 0.000 0.207 86 R C 1.545 177.881 176.300 0.060 0.000 1.040 86 R CA 0.711 56.834 56.100 0.038 0.000 1.013 86 R CB -0.488 29.834 30.300 0.035 0.000 0.931 86 R HN 0.021 nan 8.270 nan 0.000 0.465 87 D N 1.056 121.504 120.400 0.079 0.000 2.104 87 D HA -0.104 4.536 4.640 -0.000 0.000 0.194 87 D C 1.997 178.363 176.300 0.111 0.000 0.994 87 D CA 1.920 55.991 54.000 0.120 0.000 0.830 87 D CB -0.638 40.265 40.800 0.171 0.000 0.959 87 D HN 0.473 nan 8.370 nan 0.000 0.452 88 G N 0.427 109.278 108.800 0.085 0.000 2.459 88 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.217 88 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.217 88 G C 1.418 176.351 174.900 0.055 0.000 1.183 88 G CA 0.857 46.000 45.100 0.071 0.000 0.776 88 G HN 0.330 nan 8.290 nan 0.000 0.552 89 E N 0.599 120.823 120.200 0.039 0.000 2.153 89 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 89 E C 2.530 179.134 176.600 0.007 0.000 0.988 89 E CA 1.153 57.562 56.400 0.014 0.000 0.811 89 E CB -0.178 29.526 29.700 0.007 0.000 0.746 89 E HN 0.680 nan 8.360 nan 0.000 0.466 90 I N -2.172 118.429 120.570 0.051 0.000 2.716 90 I HA -0.056 4.113 4.170 -0.000 0.000 0.259 90 I C 2.185 178.399 176.117 0.161 0.000 1.172 90 I CA 0.362 61.711 61.300 0.081 0.000 1.478 90 I CB -0.398 37.689 38.000 0.144 0.000 1.104 90 I HN 0.000 nan 8.210 nan 0.000 0.439 91 I N 1.326 121.978 120.570 0.137 0.000 2.179 91 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 91 I C 2.635 178.806 176.117 0.090 0.000 1.088 91 I CA 1.434 62.818 61.300 0.139 0.000 1.357 91 I CB -0.282 37.779 38.000 0.102 0.000 1.051 91 I HN 0.274 nan 8.210 nan 0.000 0.409 92 L N 0.883 122.124 121.223 0.031 0.000 2.046 92 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 92 L C 2.610 179.406 176.870 -0.124 0.000 1.077 92 L CA 1.709 56.540 54.840 -0.015 0.000 0.747 92 L CB -0.631 41.418 42.059 -0.017 0.000 0.896 92 L HN 0.071 nan 8.230 nan 0.000 0.432 93 R N -1.606 118.751 120.500 -0.238 0.000 2.112 93 R HA -0.252 4.088 4.340 -0.000 0.000 0.242 93 R C 2.234 178.064 176.300 -0.783 0.000 1.137 93 R CA 2.358 58.098 56.100 -0.599 0.000 0.944 93 R CB -0.735 29.114 30.300 -0.750 0.000 0.857 93 R HN 0.393 nan 8.270 nan 0.000 0.435 94 Y N -0.357 119.783 120.300 -0.267 0.000 2.421 94 Y HA -0.139 4.412 4.550 0.003 0.000 0.292 94 Y C 2.239 178.092 175.900 -0.078 0.000 1.136 94 Y CA 0.681 58.734 58.100 -0.078 0.000 1.255 94 Y CB -0.024 38.443 38.460 0.012 0.000 0.991 94 Y HN -0.120 nan 8.280 nan 0.000 0.552 95 V N -0.762 119.169 119.914 0.029 0.000 2.346 95 V HA -0.221 3.899 4.120 -0.000 0.000 0.244 95 V C 2.338 178.450 176.094 0.030 0.000 1.037 95 V CA 1.861 64.187 62.300 0.044 0.000 1.029 95 V CB -0.800 31.086 31.823 0.104 0.000 0.663 95 V HN 0.524 nan 8.190 nan 0.000 0.454 96 S N -0.624 115.050 115.700 -0.044 0.000 2.419 96 S HA -0.220 4.250 4.470 -0.000 0.000 0.233 96 S C 1.987 176.604 174.600 0.028 0.000 1.016 96 S CA 1.372 59.556 58.200 -0.027 0.000 0.974 96 S CB -0.649 62.484 63.200 -0.111 0.000 0.786 96 S HN 0.537 nan 8.310 nan 0.000 0.492 97 Y N 2.203 122.472 120.300 -0.051 0.000 2.242 97 Y HA 0.241 4.790 4.550 -0.002 0.000 0.291 97 Y C 2.961 178.835 175.900 -0.044 0.000 1.137 97 Y CA -0.131 57.935 58.100 -0.056 0.000 1.181 97 Y CB -1.292 37.112 38.460 -0.092 0.000 0.989 97 Y HN 0.411 nan 8.280 nan 0.000 0.527 98 A N -0.722 122.119 122.820 0.035 0.000 2.015 98 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 98 A C 2.201 179.773 177.584 -0.020 0.000 1.163 98 A CA 1.201 53.101 52.037 -0.228 0.000 0.646 98 A CB -0.843 17.684 19.000 -0.789 0.000 0.806 98 A HN 0.383 nan 8.150 nan 0.000 0.448 99 L N -1.187 120.154 121.223 0.197 0.000 2.131 99 L HA 0.054 4.394 4.340 -0.000 0.000 0.206 99 L C 2.134 179.145 176.870 0.234 0.000 1.087 99 L CA 1.212 56.259 54.840 0.345 0.000 0.767 99 L CB -0.422 41.802 42.059 0.275 0.000 0.917 99 L HN 0.320 nan 8.230 nan 0.000 0.441 100 L N -0.339 120.992 121.223 0.180 0.000 2.083 100 L HA -0.089 4.250 4.340 -0.000 0.000 0.209 100 L C 2.439 179.458 176.870 0.247 0.000 1.083 100 L CA 1.989 56.935 54.840 0.176 0.000 0.752 100 L CB -0.835 41.312 42.059 0.145 0.000 0.899 100 L HN 0.278 nan 8.230 nan 0.000 0.433 101 A N -1.089 121.857 122.820 0.210 0.000 2.014 101 A HA 0.229 4.549 4.320 -0.000 0.000 0.218 101 A C 1.769 179.490 177.584 0.228 0.000 1.163 101 A CA 0.893 53.042 52.037 0.187 0.000 0.652 101 A CB -0.940 18.114 19.000 0.091 0.000 0.808 101 A HN 0.780 nan 8.150 nan 0.000 0.449 102 G N -0.908 108.097 108.800 0.340 0.000 2.198 102 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.257 102 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.257 102 G C -0.265 174.778 174.900 0.237 0.000 1.042 102 G CA 0.698 46.044 45.100 0.410 0.000 0.791 102 G HN 0.937 nan 8.290 nan 0.000 0.502 103 D N -2.095 118.417 120.400 0.187 0.000 2.836 103 D HA 0.619 5.259 4.640 -0.000 0.000 0.215 103 D C 0.716 177.024 176.300 0.013 0.000 1.255 103 D CA 0.496 54.564 54.000 0.114 0.000 0.822 103 D CB 0.570 41.394 40.800 0.040 0.000 1.656 103 D HN 0.614 nan 8.370 nan 0.000 0.511 104 A N 2.065 124.899 122.820 0.024 0.000 2.209 104 A HA 0.020 4.340 4.320 -0.000 0.000 0.212 104 A C 1.918 179.465 177.584 -0.062 0.000 1.158 104 A CA 1.513 53.485 52.037 -0.107 0.000 0.742 104 A CB -0.600 18.410 19.000 0.017 0.000 0.790 104 A HN 0.614 nan 8.150 nan 0.000 0.472 105 S N -0.312 115.375 115.700 -0.023 0.000 2.383 105 S HA -0.170 4.299 4.470 -0.000 0.000 0.229 105 S C 1.794 176.384 174.600 -0.016 0.000 1.030 105 S CA 1.322 59.510 58.200 -0.019 0.000 1.002 105 S CB -1.106 62.087 63.200 -0.011 0.000 0.829 105 S HN 0.596 nan 8.310 nan 0.000 0.467 106 V N 1.361 121.278 119.914 0.006 0.000 2.453 106 V HA -0.125 3.994 4.120 -0.000 0.000 0.252 106 V C 2.287 178.448 176.094 0.111 0.000 1.068 106 V CA 2.055 64.397 62.300 0.069 0.000 1.070 106 V CB -0.606 31.273 31.823 0.093 0.000 0.664 106 V HN 0.595 nan 8.190 nan 0.000 0.461 107 L N 0.330 121.585 121.223 0.053 0.000 2.044 107 L HA -0.088 4.252 4.340 -0.000 0.000 0.205 107 L C 2.354 179.136 176.870 -0.147 0.000 1.075 107 L CA 2.237 57.062 54.840 -0.024 0.000 0.747 107 L CB -0.829 41.206 42.059 -0.040 0.000 0.903 107 L HN 0.448 nan 8.230 nan 0.000 0.435 108 E N -0.572 119.574 120.200 -0.091 0.000 2.051 108 E HA -0.156 4.193 4.350 -0.000 0.000 0.189 108 E C 1.699 178.236 176.600 -0.104 0.000 0.979 108 E CA 1.172 57.519 56.400 -0.088 0.000 0.803 108 E CB -0.109 29.563 29.700 -0.047 0.000 0.761 108 E HN 0.530 nan 8.360 nan 0.000 0.451 109 D N 0.872 121.221 120.400 -0.085 0.000 2.077 109 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 109 D C 1.657 177.890 176.300 -0.112 0.000 0.983 109 D CA 1.170 55.126 54.000 -0.074 0.000 0.841 109 D CB -0.146 40.628 40.800 -0.044 0.000 0.992 109 D HN 0.159 nan 8.370 nan 0.000 0.450 110 R N -0.220 120.194 120.500 -0.143 0.000 2.480 110 R HA 0.320 4.659 4.340 -0.000 0.000 0.277 110 R C 0.861 176.889 176.300 -0.452 0.000 1.008 110 R CA -0.044 55.946 56.100 -0.184 0.000 1.090 110 R CB -0.215 30.075 30.300 -0.017 0.000 1.234 110 R HN 0.226 nan 8.270 nan 0.000 0.549 111 C N -0.589 118.386 119.300 -0.542 0.000 2.947 111 C HA 0.310 4.769 4.460 -0.000 0.000 0.453 111 C C 1.816 176.616 174.990 -0.317 0.000 1.467 111 C CA -0.127 58.537 59.018 -0.591 0.000 2.442 111 C CB -0.217 26.950 27.740 -0.955 0.000 2.794 111 C HN 0.503 nan 8.230 nan 0.000 0.543 112 L N 1.612 122.680 121.223 -0.257 0.000 2.492 112 L HA 0.129 4.469 4.340 -0.000 0.000 0.223 112 L C 0.328 177.112 176.870 -0.143 0.000 1.132 112 L CA 0.502 55.236 54.840 -0.177 0.000 0.850 112 L CB -0.806 41.179 42.059 -0.124 0.000 0.966 112 L HN 0.419 nan 8.230 nan 0.000 0.454 113 N N 0.751 119.369 118.700 -0.136 0.000 2.400 113 N HA 0.254 4.993 4.740 -0.000 0.000 0.267 113 N C 0.863 176.313 175.510 -0.101 0.000 1.208 113 N CA 0.913 53.902 53.050 -0.101 0.000 0.951 113 N CB 0.348 38.784 38.487 -0.085 0.000 1.227 113 N HN 0.279 nan 8.380 nan 0.000 0.488 114 G N 2.274 111.017 108.800 -0.095 0.000 2.179 114 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 114 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 114 G C 0.798 175.617 174.900 -0.134 0.000 0.990 114 G CA 0.047 45.092 45.100 -0.091 0.000 0.646 114 G HN 0.517 nan 8.290 nan 0.000 0.517 115 L N 0.039 121.141 121.223 -0.202 0.000 1.994 115 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 115 L C 2.926 179.587 176.870 -0.349 0.000 1.071 115 L CA 2.685 57.304 54.840 -0.368 0.000 0.745 115 L CB -0.352 41.441 42.059 -0.442 0.000 0.892 115 L HN 0.394 nan 8.230 nan 0.000 0.431 116 K N 0.350 120.640 120.400 -0.183 0.000 2.032 116 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 116 K C 1.916 178.517 176.600 0.003 0.000 1.048 116 K CA 1.800 58.050 56.287 -0.063 0.000 0.927 116 K CB -0.099 32.381 32.500 -0.033 0.000 0.712 116 K HN 0.338 nan 8.250 nan 0.000 0.441 117 E N -0.190 120.000 120.200 -0.017 0.000 2.107 117 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 117 E C 2.020 178.638 176.600 0.031 0.000 0.982 117 E CA 1.579 57.985 56.400 0.010 0.000 0.809 117 E CB -1.059 28.637 29.700 -0.005 0.000 0.756 117 E HN 0.308 nan 8.360 nan 0.000 0.459 118 T N 1.260 115.821 114.554 0.011 0.000 2.674 118 T HA -0.143 4.207 4.350 -0.000 0.000 0.265 118 T C 1.618 176.418 174.700 0.166 0.000 1.039 118 T CA 1.367 63.498 62.100 0.051 0.000 1.150 118 T CB -0.388 68.481 68.868 0.002 0.000 0.864 118 T HN 0.100 nan 8.240 nan 0.000 0.427 119 Y N 0.736 121.037 120.300 0.003 0.000 2.114 119 Y HA -0.043 4.507 4.550 -0.001 0.000 0.284 119 Y C 2.354 178.257 175.900 0.007 0.000 1.143 119 Y CA -0.207 57.896 58.100 0.006 0.000 1.135 119 Y CB -1.124 37.340 38.460 0.006 0.000 0.980 119 Y HN 0.106 nan 8.280 nan 0.000 0.499 120 I N 0.003 120.675 120.570 0.169 0.000 2.151 120 I HA -0.356 3.813 4.170 -0.000 0.000 0.243 120 I C 2.564 178.720 176.117 0.065 0.000 1.080 120 I CA 1.676 63.031 61.300 0.090 0.000 1.339 120 I CB -1.053 36.986 38.000 0.064 0.000 1.039 120 I HN 0.139 nan 8.210 nan 0.000 0.409 121 A N -0.128 122.730 122.820 0.064 0.000 1.892 121 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 121 A C 2.290 179.901 177.584 0.045 0.000 1.188 121 A CA 2.005 54.070 52.037 0.047 0.000 0.631 121 A CB -1.063 17.965 19.000 0.045 0.000 0.822 121 A HN 0.463 nan 8.150 nan 0.000 0.447 122 L N -1.739 119.521 121.223 0.062 0.000 2.313 122 L HA 0.160 4.500 4.340 -0.000 0.000 0.214 122 L C 1.717 178.599 176.870 0.019 0.000 1.119 122 L CA 0.613 55.480 54.840 0.046 0.000 0.809 122 L CB -0.286 41.810 42.059 0.062 0.000 0.933 122 L HN 0.637 nan 8.230 nan 0.000 0.449 123 G N 0.200 109.012 108.800 0.020 0.000 2.137 123 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.237 123 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.237 123 G C 0.098 174.973 174.900 -0.041 0.000 1.002 123 G CA -0.068 45.032 45.100 -0.001 0.000 0.702 123 G HN 0.074 nan 8.290 nan 0.000 0.515 124 V N 2.666 122.526 119.914 -0.090 0.000 2.508 124 V HA 0.352 4.472 4.120 -0.000 0.000 0.281 124 V C -0.937 175.055 176.094 -0.169 0.000 1.041 124 V CA -0.843 61.317 62.300 -0.234 0.000 1.016 124 V CB 1.294 32.753 31.823 -0.607 0.000 0.984 124 V HN 0.315 nan 8.190 nan 0.000 0.478 125 P HA 0.069 nan 4.420 nan 0.000 0.271 125 P C 1.102 178.376 177.300 -0.042 0.000 1.380 125 P CA -0.009 63.056 63.100 -0.060 0.000 0.992 125 P CB 0.627 32.301 31.700 -0.043 0.000 1.230 126 T N 1.383 115.949 114.554 0.020 0.000 2.721 126 T HA -0.259 4.091 4.350 -0.000 0.000 0.268 126 T C 1.552 176.288 174.700 0.060 0.000 1.038 126 T CA 1.746 63.902 62.100 0.093 0.000 1.145 126 T CB -0.952 67.990 68.868 0.124 0.000 0.858 126 T HN 0.348 nan 8.240 nan 0.000 0.459 127 N N 1.605 120.326 118.700 0.035 0.000 2.309 127 N HA -0.048 4.692 4.740 -0.000 0.000 0.182 127 N C 1.817 177.340 175.510 0.022 0.000 1.018 127 N CA 1.411 54.478 53.050 0.028 0.000 0.876 127 N CB -0.829 37.669 38.487 0.019 0.000 0.972 127 N HN 0.481 nan 8.380 nan 0.000 0.434 128 S N 0.275 115.981 115.700 0.010 0.000 2.387 128 S HA -0.043 4.426 4.470 -0.000 0.000 0.226 128 S C 1.861 176.470 174.600 0.016 0.000 1.026 128 S CA 1.409 59.612 58.200 0.005 0.000 0.972 128 S CB -0.480 62.712 63.200 -0.013 0.000 0.814 128 S HN 0.528 nan 8.310 nan 0.000 0.477 129 T N 2.357 116.924 114.554 0.023 0.000 2.720 129 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 129 T C 1.920 176.665 174.700 0.075 0.000 1.037 129 T CA 1.203 63.340 62.100 0.061 0.000 1.144 129 T CB -0.656 68.288 68.868 0.126 0.000 0.864 129 T HN 0.184 nan 8.240 nan 0.000 0.444 130 V N 1.691 121.647 119.914 0.069 0.000 2.453 130 V HA -0.205 3.915 4.120 -0.000 0.000 0.252 130 V C 2.681 178.803 176.094 0.046 0.000 1.068 130 V CA 1.779 64.114 62.300 0.058 0.000 1.070 130 V CB -0.625 31.228 31.823 0.050 0.000 0.664 130 V HN 0.272 nan 8.190 nan 0.000 0.461 131 R N 0.491 121.014 120.500 0.037 0.000 2.127 131 R HA 0.107 4.447 4.340 -0.000 0.000 0.217 131 R C 2.127 178.447 176.300 0.034 0.000 1.074 131 R CA 1.472 57.591 56.100 0.030 0.000 0.991 131 R CB -0.821 29.492 30.300 0.022 0.000 0.895 131 R HN 0.421 nan 8.270 nan 0.000 0.450 132 A N -0.097 122.746 122.820 0.038 0.000 1.877 132 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 132 A C 2.202 179.817 177.584 0.052 0.000 1.186 132 A CA 1.827 53.889 52.037 0.043 0.000 0.620 132 A CB -0.819 18.207 19.000 0.044 0.000 0.822 132 A HN 0.146 nan 8.150 nan 0.000 0.443 133 V N 1.152 121.102 119.914 0.060 0.000 2.490 133 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 133 V C 2.848 178.976 176.094 0.057 0.000 1.061 133 V CA 2.265 64.604 62.300 0.065 0.000 1.064 133 V CB -0.883 30.983 31.823 0.072 0.000 0.670 133 V HN 0.810 nan 8.190 nan 0.000 0.461 134 S N -0.722 115.006 115.700 0.047 0.000 2.489 134 S HA 0.060 4.530 4.470 -0.000 0.000 0.228 134 S C 1.816 176.437 174.600 0.035 0.000 0.995 134 S CA 0.820 59.043 58.200 0.039 0.000 0.934 134 S CB -0.363 62.856 63.200 0.031 0.000 0.771 134 S HN 0.547 nan 8.310 nan 0.000 0.522 135 I N 0.577 121.169 120.570 0.037 0.000 2.584 135 I HA 0.046 4.216 4.170 -0.000 0.000 0.255 135 I C 2.536 178.681 176.117 0.046 0.000 1.145 135 I CA 0.821 62.141 61.300 0.034 0.000 1.462 135 I CB -0.199 37.820 38.000 0.032 0.000 1.102 135 I HN 0.313 nan 8.210 nan 0.000 0.433 136 M N 1.047 120.681 119.600 0.057 0.000 2.086 136 M HA -0.257 4.223 4.480 -0.000 0.000 0.261 136 M C 2.267 178.614 176.300 0.079 0.000 1.067 136 M CA 1.929 57.273 55.300 0.073 0.000 1.116 136 M CB -0.174 32.468 32.600 0.070 0.000 1.348 136 M HN -0.029 nan 8.290 nan 0.000 0.407 137 K N -0.140 120.300 120.400 0.066 0.000 1.991 137 K HA -0.183 4.137 4.320 -0.000 0.000 0.212 137 K C 1.882 178.512 176.600 0.050 0.000 1.049 137 K CA 1.773 58.096 56.287 0.061 0.000 0.932 137 K CB -0.420 32.109 32.500 0.048 0.000 0.717 137 K HN 0.419 nan 8.250 nan 0.000 0.441 138 A N 1.058 123.898 122.820 0.033 0.000 1.917 138 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 138 A C 2.364 179.947 177.584 -0.002 0.000 1.182 138 A CA 2.291 54.334 52.037 0.010 0.000 0.633 138 A CB -1.030 17.971 19.000 0.001 0.000 0.819 138 A HN 0.563 nan 8.150 nan 0.000 0.448 139 A N -0.420 122.416 122.820 0.025 0.000 1.902 139 A HA 0.156 4.476 4.320 -0.000 0.000 0.217 139 A C 2.516 180.181 177.584 0.135 0.000 1.181 139 A CA 2.239 54.300 52.037 0.039 0.000 0.623 139 A CB -1.001 18.074 19.000 0.124 0.000 0.818 139 A HN 1.079 nan 8.150 nan 0.000 0.443 140 A N -0.616 122.309 122.820 0.174 0.000 1.855 140 A HA 0.026 4.346 4.320 -0.000 0.000 0.215 140 A C 2.175 179.851 177.584 0.152 0.000 1.191 140 A CA 1.634 53.798 52.037 0.211 0.000 0.613 140 A CB -1.054 18.037 19.000 0.151 0.000 0.829 140 A HN 0.423 nan 8.150 nan 0.000 0.442 141 V N 0.231 120.193 119.914 0.080 0.000 2.453 141 V HA -0.357 3.763 4.120 -0.000 0.000 0.252 141 V C 2.615 178.725 176.094 0.026 0.000 1.068 141 V CA 2.060 64.388 62.300 0.047 0.000 1.070 141 V CB -1.179 30.654 31.823 0.017 0.000 0.664 141 V HN 0.900 nan 8.190 nan 0.000 0.461 142 C N -3.276 116.007 119.300 -0.028 0.000 2.780 142 C HA 0.264 4.724 4.460 -0.000 0.000 0.267 142 C C 2.255 177.176 174.990 -0.114 0.000 1.266 142 C CA -0.520 58.440 59.018 -0.097 0.000 1.709 142 C CB -1.383 26.244 27.740 -0.189 0.000 1.975 142 C HN 0.383 nan 8.230 nan 0.000 0.582 143 F N 2.749 122.707 119.950 0.014 0.000 2.259 143 F HA 0.089 4.616 4.527 -0.001 0.000 0.298 143 F C 2.246 178.082 175.800 0.060 0.000 1.088 143 F CA 1.676 59.680 58.000 0.006 0.000 1.358 143 F CB -0.353 38.676 39.000 0.048 0.000 1.040 143 F HN 0.289 nan 8.300 nan 0.000 0.505 144 I N -2.680 118.061 120.570 0.285 0.000 2.876 144 I HA -0.005 4.165 4.170 -0.000 0.000 0.264 144 I C 1.777 178.009 176.117 0.192 0.000 1.204 144 I CA 1.176 62.671 61.300 0.324 0.000 1.485 144 I CB -0.463 37.672 38.000 0.226 0.000 1.103 144 I HN -0.159 nan 8.210 nan 0.000 0.446 145 S N 1.568 117.320 115.700 0.085 0.000 2.562 145 S HA 0.002 4.471 4.470 -0.000 0.000 0.221 145 S C 0.758 175.354 174.600 -0.008 0.000 0.975 145 S CA 0.736 58.957 58.200 0.035 0.000 0.918 145 S CB -0.764 62.439 63.200 0.006 0.000 0.772 145 S HN 0.761 nan 8.310 nan 0.000 0.531 146 N N 0.939 119.612 118.700 -0.045 0.000 2.756 146 N HA -0.161 4.579 4.740 -0.000 0.000 0.248 146 N C -0.140 175.314 175.510 -0.093 0.000 1.062 146 N CA 1.111 54.096 53.050 -0.109 0.000 0.696 146 N CB -1.705 36.692 38.487 -0.149 0.000 0.946 146 N HN 0.181 nan 8.380 nan 0.000 0.548 147 T N -1.570 112.919 114.554 -0.109 0.000 3.170 147 T HA 0.509 4.859 4.350 -0.000 0.000 0.288 147 T C 1.340 175.939 174.700 -0.167 0.000 0.992 147 T CA 0.318 62.353 62.100 -0.109 0.000 0.909 147 T CB 0.151 68.972 68.868 -0.078 0.000 1.133 147 T HN 0.523 nan 8.240 nan 0.000 0.530 148 A N 1.568 124.233 122.820 -0.258 0.000 1.854 148 A HA 0.146 4.466 4.320 -0.000 0.000 0.214 148 A C 0.849 178.305 177.584 -0.213 0.000 1.192 148 A CA 0.763 52.566 52.037 -0.391 0.000 0.611 148 A CB 0.042 18.537 19.000 -0.842 0.000 0.832 148 A HN 0.474 nan 8.150 nan 0.000 0.442 149 E N 0.105 120.291 120.200 -0.022 0.000 2.134 149 E HA 0.497 4.847 4.350 -0.000 0.000 0.278 149 E C -1.437 175.183 176.600 0.033 0.000 0.959 149 E CA -0.496 55.905 56.400 0.002 0.000 0.783 149 E CB 1.722 31.428 29.700 0.010 0.000 1.095 149 E HN 0.237 nan 8.360 nan 0.000 0.399 150 V N 1.816 121.753 119.914 0.038 0.000 3.049 150 V HA 0.400 4.520 4.120 -0.000 0.000 0.309 150 V C -0.069 176.053 176.094 0.047 0.000 1.148 150 V CA -1.251 61.094 62.300 0.075 0.000 0.990 150 V CB 1.828 33.724 31.823 0.122 0.000 1.039 150 V HN 0.718 nan 8.190 nan 0.000 0.430 151 I N 1.095 121.693 120.570 0.047 0.000 2.588 151 I HA 0.270 4.440 4.170 -0.000 0.000 0.283 151 I C 0.532 176.669 176.117 0.033 0.000 1.119 151 I CA 0.244 61.563 61.300 0.032 0.000 1.419 151 I CB 0.668 38.684 38.000 0.027 0.000 1.394 151 I HN 0.866 nan 8.210 nan 0.000 0.562 152 E N 6.199 126.412 120.200 0.022 0.000 2.299 152 E HA 0.417 4.766 4.350 -0.000 0.000 0.272 152 E C -0.255 176.355 176.600 0.017 0.000 1.043 152 E CA 0.292 56.703 56.400 0.018 0.000 0.895 152 E CB 0.943 30.649 29.700 0.010 0.000 1.011 152 E HN 0.931 nan 8.360 nan 0.000 0.432 153 G N 3.224 112.035 108.800 0.019 0.000 2.548 153 G HA2 0.089 4.048 3.960 -0.000 0.000 0.301 153 G HA3 0.089 4.048 3.960 -0.000 0.000 0.301 153 G C -1.529 173.380 174.900 0.016 0.000 1.349 153 G CA -0.698 44.411 45.100 0.015 0.000 0.792 153 G HN 0.434 nan 8.290 nan 0.000 0.481 154 D N -0.616 119.791 120.400 0.010 0.000 2.317 154 D HA 0.486 5.126 4.640 -0.000 0.000 0.234 154 D C 0.492 176.798 176.300 0.009 0.000 1.112 154 D CA -0.370 53.635 54.000 0.009 0.000 0.840 154 D CB 1.191 41.992 40.800 0.003 0.000 1.078 154 D HN 0.284 nan 8.370 nan 0.000 0.486 155 C N 2.247 121.557 119.300 0.016 0.000 3.000 155 C HA 0.143 4.603 4.460 -0.000 0.000 0.286 155 C C 2.328 177.325 174.990 0.012 0.000 1.343 155 C CA -0.305 58.725 59.018 0.020 0.000 1.742 155 C CB -0.961 26.810 27.740 0.050 0.000 2.200 155 C HN 0.615 nan 8.230 nan 0.000 0.621 156 S N 2.168 117.870 115.700 0.004 0.000 2.372 156 S HA -0.240 4.230 4.470 -0.000 0.000 0.227 156 S C 2.248 176.842 174.600 -0.011 0.000 1.044 156 S CA 1.945 60.143 58.200 -0.003 0.000 1.050 156 S CB -0.275 62.922 63.200 -0.005 0.000 0.901 156 S HN 0.794 nan 8.310 nan 0.000 0.447 157 A N 0.521 123.332 122.820 -0.015 0.000 1.972 157 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 157 A C 2.030 179.592 177.584 -0.036 0.000 1.169 157 A CA 1.178 53.200 52.037 -0.024 0.000 0.635 157 A CB -0.445 18.542 19.000 -0.022 0.000 0.810 157 A HN 0.403 nan 8.150 nan 0.000 0.446 158 L N -1.029 120.178 121.223 -0.027 0.000 2.209 158 L HA 0.176 4.515 4.340 -0.000 0.000 0.207 158 L C 2.690 179.547 176.870 -0.022 0.000 1.094 158 L CA 1.510 56.334 54.840 -0.027 0.000 0.790 158 L CB -0.833 41.217 42.059 -0.016 0.000 0.932 158 L HN 0.348 nan 8.230 nan 0.000 0.447 159 A N -1.690 121.125 122.820 -0.008 0.000 1.929 159 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 159 A C 2.363 179.928 177.584 -0.031 0.000 1.176 159 A CA 1.681 53.717 52.037 -0.001 0.000 0.628 159 A CB -0.606 18.399 19.000 0.009 0.000 0.816 159 A HN 0.429 nan 8.150 nan 0.000 0.444 160 S N -0.546 115.124 115.700 -0.049 0.000 2.419 160 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 160 S C 1.838 176.351 174.600 -0.145 0.000 1.016 160 S CA 1.316 59.472 58.200 -0.073 0.000 0.974 160 S CB -0.146 63.018 63.200 -0.061 0.000 0.786 160 S HN 0.719 nan 8.310 nan 0.000 0.492 161 E N 0.575 120.661 120.200 -0.190 0.000 2.016 161 E HA -0.075 4.274 4.350 -0.000 0.000 0.190 161 E C 2.113 178.362 176.600 -0.586 0.000 0.985 161 E CA 0.935 57.096 56.400 -0.400 0.000 0.802 161 E CB -0.202 29.333 29.700 -0.276 0.000 0.762 161 E HN 0.243 nan 8.360 nan 0.000 0.448 162 V N 0.812 120.583 119.914 -0.239 0.000 2.568 162 V HA -0.242 3.878 4.120 -0.000 0.000 0.253 162 V C 2.010 178.092 176.094 -0.020 0.000 1.072 162 V CA 2.002 64.277 62.300 -0.041 0.000 1.084 162 V CB -0.341 31.528 31.823 0.077 0.000 0.676 162 V HN 0.424 nan 8.190 nan 0.000 0.469 163 A N 0.307 123.089 122.820 -0.064 0.000 1.873 163 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 163 A C 2.524 180.094 177.584 -0.023 0.000 1.186 163 A CA 2.138 54.162 52.037 -0.021 0.000 0.616 163 A CB -0.954 18.029 19.000 -0.027 0.000 0.823 163 A HN 0.836 nan 8.150 nan 0.000 0.442 164 S N -1.440 114.197 115.700 -0.105 0.000 2.474 164 S HA -0.136 4.334 4.470 -0.000 0.000 0.235 164 S C 1.755 176.390 174.600 0.058 0.000 0.997 164 S CA 1.205 59.369 58.200 -0.061 0.000 0.949 164 S CB -0.635 62.493 63.200 -0.119 0.000 0.766 164 S HN 0.503 nan 8.310 nan 0.000 0.517 165 Y N 1.333 121.658 120.300 0.042 0.000 2.184 165 Y HA 0.079 4.630 4.550 0.000 0.000 0.290 165 Y C 3.048 178.975 175.900 0.045 0.000 1.129 165 Y CA -0.795 57.334 58.100 0.049 0.000 1.144 165 Y CB -1.417 37.080 38.460 0.062 0.000 0.995 165 Y HN 0.339 nan 8.280 nan 0.000 0.513 166 C N 0.178 119.599 119.300 0.202 0.000 2.413 166 C HA -0.179 4.281 4.460 -0.000 0.000 0.277 166 C C 2.331 177.377 174.990 0.094 0.000 1.265 166 C CA 1.062 60.157 59.018 0.127 0.000 1.752 166 C CB -0.859 26.941 27.740 0.100 0.000 1.998 166 C HN 0.504 nan 8.230 nan 0.000 0.489 167 D N 0.490 120.941 120.400 0.085 0.000 2.144 167 D HA -0.087 4.553 4.640 -0.000 0.000 0.199 167 D C 2.364 178.704 176.300 0.067 0.000 0.984 167 D CA 0.900 54.938 54.000 0.063 0.000 0.834 167 D CB -0.416 40.411 40.800 0.045 0.000 0.955 167 D HN 0.400 nan 8.370 nan 0.000 0.465 168 R N 0.567 121.123 120.500 0.093 0.000 2.105 168 R HA -0.065 4.275 4.340 -0.000 0.000 0.239 168 R C 2.362 178.692 176.300 0.051 0.000 1.135 168 R CA 0.403 56.549 56.100 0.077 0.000 0.967 168 R CB -1.137 29.223 30.300 0.099 0.000 0.861 168 R HN 0.217 nan 8.270 nan 0.000 0.442 169 V N 1.402 121.352 119.914 0.059 0.000 2.323 169 V HA -0.186 3.934 4.120 -0.000 0.000 0.244 169 V C 2.668 178.783 176.094 0.035 0.000 1.041 169 V CA 1.713 64.035 62.300 0.037 0.000 1.025 169 V CB -0.845 31.009 31.823 0.052 0.000 0.656 169 V HN 0.178 nan 8.190 nan 0.000 0.451 170 V N -0.231 119.711 119.914 0.047 0.000 2.343 170 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 170 V C 2.572 178.686 176.094 0.035 0.000 1.051 170 V CA 1.892 64.219 62.300 0.045 0.000 1.036 170 V CB -1.600 30.249 31.823 0.044 0.000 0.654 170 V HN 0.383 nan 8.190 nan 0.000 0.451 171 A N 0.889 123.728 122.820 0.031 0.000 1.948 171 A HA -0.053 4.267 4.320 -0.000 0.000 0.220 171 A C 2.427 180.019 177.584 0.014 0.000 1.177 171 A CA 2.675 54.725 52.037 0.023 0.000 0.636 171 A CB -1.051 17.963 19.000 0.024 0.000 0.815 171 A HN 1.067 nan 8.150 nan 0.000 0.449 172 A N -0.598 122.226 122.820 0.007 0.000 2.067 172 A HA 0.195 4.514 4.320 -0.000 0.000 0.217 172 A C 1.956 179.532 177.584 -0.014 0.000 1.156 172 A CA 1.534 53.564 52.037 -0.012 0.000 0.683 172 A CB -0.543 18.438 19.000 -0.031 0.000 0.808 172 A HN 1.069 nan 8.150 nan 0.000 0.455 173 V N -3.636 116.284 119.914 0.009 0.000 3.644 173 V HA 0.192 4.312 4.120 -0.000 0.000 0.267 173 V C 0.971 177.094 176.094 0.048 0.000 1.277 173 V CA 0.316 62.637 62.300 0.035 0.000 1.096 173 V CB -0.494 31.382 31.823 0.089 0.000 0.828 173 V HN 0.209 nan 8.190 nan 0.000 0.446 174 S N 0.000 115.721 115.700 0.036 0.000 2.498 174 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 174 S CA 0.000 58.219 58.200 0.032 0.000 1.107 174 S CB 0.000 63.217 63.200 0.028 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517