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 3m95_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFQYKEEHS FEKRKAEGEK IRRKYPDRVP VIVEKAPKAR LGDLDKKKYL DATA SEQUENCE VPSDLTVGQF YFLIRKRIHL RPEDALFFFV NNVIPPTSAT MGSLYQEHHD DATA SEQUENCE EDFFLYIAFS DENVY 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 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.695 32.600 0.158 0.000 1.302 2 K N 2.789 123.056 120.400 -0.223 0.000 2.213 2 K HA 0.657 4.978 4.320 0.001 0.000 0.270 2 K C -1.694 174.681 176.600 -0.375 0.000 1.002 2 K CA -0.110 56.070 56.287 -0.178 0.000 0.868 2 K CB 1.205 33.628 32.500 -0.129 0.000 1.093 2 K HN 0.466 nan 8.250 nan 0.000 0.454 3 F N 1.617 121.554 119.950 -0.022 0.000 2.518 3 F HA 0.221 4.748 4.527 -0.000 0.000 0.323 3 F C 1.706 177.560 175.800 0.089 0.000 1.129 3 F CA -0.583 57.450 58.000 0.054 0.000 0.920 3 F CB 1.889 40.947 39.000 0.097 0.000 1.160 3 F HN 0.466 nan 8.300 nan 0.000 0.440 4 Q N 1.594 121.534 119.800 0.232 0.000 2.197 4 Q HA -0.270 4.071 4.340 0.001 0.000 0.207 4 Q C 1.505 177.666 176.000 0.270 0.000 0.984 4 Q CA 1.917 57.836 55.803 0.193 0.000 0.869 4 Q CB -0.142 28.695 28.738 0.164 0.000 0.906 4 Q HN 0.824 nan 8.270 nan 0.000 0.426 5 Y N 1.246 121.705 120.300 0.265 0.000 2.242 5 Y HA -0.165 4.385 4.550 0.000 0.000 0.291 5 Y C 1.897 177.958 175.900 0.268 0.000 1.137 5 Y CA 1.378 59.633 58.100 0.259 0.000 1.181 5 Y CB 0.192 38.760 38.460 0.180 0.000 0.989 5 Y HN -0.106 nan 8.280 nan 0.000 0.527 6 K N 0.087 120.679 120.400 0.320 0.000 2.097 6 K HA -0.175 4.145 4.320 0.001 0.000 0.206 6 K C 1.833 178.493 176.600 0.100 0.000 1.049 6 K CA 1.819 58.213 56.287 0.178 0.000 0.933 6 K CB -0.132 32.443 32.500 0.125 0.000 0.717 6 K HN 0.480 nan 8.250 nan 0.000 0.442 7 E N 0.511 120.765 120.200 0.090 0.000 2.208 7 E HA -0.148 4.203 4.350 0.001 0.000 0.193 7 E C 1.328 177.916 176.600 -0.019 0.000 0.988 7 E CA 0.825 57.247 56.400 0.037 0.000 0.828 7 E CB 0.165 29.886 29.700 0.035 0.000 0.763 7 E HN 0.363 nan 8.360 nan 0.000 0.478 8 E N -0.466 119.700 120.200 -0.057 0.000 2.452 8 E HA 0.036 4.386 4.350 0.001 0.000 0.197 8 E C -0.330 175.941 176.600 -0.547 0.000 1.022 8 E CA 0.150 56.410 56.400 -0.235 0.000 0.890 8 E CB 0.370 29.939 29.700 -0.219 0.000 0.918 8 E HN 0.247 nan 8.360 nan 0.000 0.496 9 H N -0.453 118.480 119.070 -0.228 0.000 2.529 9 H HA 0.188 4.744 4.556 0.001 0.000 0.348 9 H C -0.303 174.980 175.328 -0.074 0.000 1.079 9 H CA -0.996 54.929 56.048 -0.205 0.000 1.198 9 H CB 1.540 31.062 29.762 -0.399 0.000 1.521 9 H HN -0.068 nan 8.280 nan 0.000 0.514 10 S N 2.502 118.235 115.700 0.055 0.000 2.558 10 S HA -0.124 4.346 4.470 0.001 0.000 0.287 10 S C 1.234 175.935 174.600 0.168 0.000 1.321 10 S CA -0.334 57.931 58.200 0.107 0.000 1.048 10 S CB 0.226 63.479 63.200 0.089 0.000 0.844 10 S HN 0.687 nan 8.310 nan 0.000 0.512 11 F N 2.707 122.700 119.950 0.073 0.000 2.186 11 F HA -0.028 4.500 4.527 0.001 0.000 0.299 11 F C 2.366 178.243 175.800 0.129 0.000 1.090 11 F CA 1.813 59.876 58.000 0.104 0.000 1.307 11 F CB -0.414 38.636 39.000 0.083 0.000 1.019 11 F HN 0.944 nan 8.300 nan 0.000 0.489 12 E N 0.709 121.009 120.200 0.166 0.000 2.110 12 E HA -0.251 4.100 4.350 0.001 0.000 0.193 12 E C 2.031 178.618 176.600 -0.022 0.000 0.988 12 E CA 1.417 57.842 56.400 0.043 0.000 0.804 12 E CB -0.295 29.496 29.700 0.152 0.000 0.745 12 E HN 0.495 nan 8.360 nan 0.000 0.458 13 K N 0.191 120.608 120.400 0.029 0.000 2.025 13 K HA -0.085 4.235 4.320 0.001 0.000 0.207 13 K C 2.462 179.100 176.600 0.062 0.000 1.049 13 K CA 1.287 57.605 56.287 0.051 0.000 0.933 13 K CB -0.056 32.491 32.500 0.079 0.000 0.714 13 K HN 0.051 nan 8.250 nan 0.000 0.438 14 R N 0.964 121.496 120.500 0.052 0.000 2.091 14 R HA -0.123 4.217 4.340 0.001 0.000 0.238 14 R C 2.355 178.768 176.300 0.188 0.000 1.136 14 R CA 1.448 57.650 56.100 0.169 0.000 0.959 14 R CB -0.091 30.291 30.300 0.136 0.000 0.856 14 R HN 0.073 nan 8.270 nan 0.000 0.437 15 K N 0.257 120.589 120.400 -0.113 0.000 2.097 15 K HA -0.063 4.257 4.320 0.001 0.000 0.205 15 K C 1.938 178.542 176.600 0.007 0.000 1.050 15 K CA 1.311 57.552 56.287 -0.077 0.000 0.938 15 K CB -0.025 32.270 32.500 -0.342 0.000 0.718 15 K HN 0.182 nan 8.250 nan 0.000 0.442 16 A N 1.126 123.935 122.820 -0.018 0.000 2.015 16 A HA -0.171 4.149 4.320 0.001 0.000 0.219 16 A C 1.903 179.470 177.584 -0.029 0.000 1.163 16 A CA 1.539 53.561 52.037 -0.025 0.000 0.646 16 A CB -0.313 18.683 19.000 -0.007 0.000 0.806 16 A HN 0.562 nan 8.150 nan 0.000 0.448 17 E N -0.519 119.700 120.200 0.032 0.000 2.060 17 E HA -0.002 4.348 4.350 0.001 0.000 0.189 17 E C 2.105 178.640 176.600 -0.107 0.000 0.974 17 E CA 0.727 57.145 56.400 0.031 0.000 0.808 17 E CB -0.454 29.349 29.700 0.172 0.000 0.768 17 E HN 0.416 nan 8.360 nan 0.000 0.453 18 G N 1.000 109.691 108.800 -0.182 0.000 2.469 18 G HA2 -0.345 3.615 3.960 0.001 0.000 0.219 18 G HA3 -0.345 3.615 3.960 0.001 0.000 0.219 18 G C 1.453 176.170 174.900 -0.304 0.000 1.150 18 G CA 1.117 45.957 45.100 -0.434 0.000 0.763 18 G HN 0.347 nan 8.290 nan 0.000 0.561 19 E N 0.338 120.354 120.200 -0.307 0.000 2.047 19 E HA -0.116 4.234 4.350 0.001 0.000 0.191 19 E C 2.502 178.893 176.600 -0.348 0.000 0.987 19 E CA 1.419 57.511 56.400 -0.513 0.000 0.799 19 E CB -0.038 29.398 29.700 -0.441 0.000 0.752 19 E HN 0.650 nan 8.360 nan 0.000 0.449 20 K N 0.533 120.794 120.400 -0.232 0.000 2.103 20 K HA -0.095 4.226 4.320 0.001 0.000 0.204 20 K C 2.016 178.496 176.600 -0.200 0.000 1.052 20 K CA 1.314 57.487 56.287 -0.190 0.000 0.945 20 K CB -0.292 32.130 32.500 -0.130 0.000 0.722 20 K HN 0.084 nan 8.250 nan 0.000 0.443 21 I N 1.142 121.606 120.570 -0.177 0.000 2.151 21 I HA -0.247 3.923 4.170 0.001 0.000 0.243 21 I C 2.416 178.445 176.117 -0.146 0.000 1.080 21 I CA 1.240 62.466 61.300 -0.124 0.000 1.339 21 I CB -0.327 37.585 38.000 -0.146 0.000 1.039 21 I HN 0.249 nan 8.210 nan 0.000 0.409 22 R N 0.263 120.630 120.500 -0.222 0.000 2.237 22 R HA -0.094 4.247 4.340 0.001 0.000 0.219 22 R C 2.164 178.343 176.300 -0.201 0.000 1.080 22 R CA 0.783 56.751 56.100 -0.220 0.000 0.995 22 R CB -0.599 29.553 30.300 -0.247 0.000 0.875 22 R HN 0.437 nan 8.270 nan 0.000 0.462 23 R N 0.747 121.112 120.500 -0.225 0.000 2.066 23 R HA -0.009 4.332 4.340 0.001 0.000 0.224 23 R C 2.137 178.296 176.300 -0.235 0.000 1.122 23 R CA 1.093 57.070 56.100 -0.205 0.000 0.974 23 R CB 0.039 30.221 30.300 -0.198 0.000 0.871 23 R HN -0.034 nan 8.270 nan 0.000 0.435 24 K N -0.474 119.726 120.400 -0.333 0.000 2.057 24 K HA -0.114 4.206 4.320 0.001 0.000 0.206 24 K C -0.329 175.871 176.600 -0.666 0.000 1.050 24 K CA 1.140 57.092 56.287 -0.558 0.000 0.935 24 K CB 0.172 32.202 32.500 -0.783 0.000 0.715 24 K HN 0.182 nan 8.250 nan 0.000 0.439 25 Y N 0.037 120.264 120.300 -0.122 0.000 2.805 25 Y HA 0.293 4.844 4.550 0.000 0.000 0.339 25 Y C -2.159 173.653 175.900 -0.146 0.000 1.012 25 Y CA -2.399 55.629 58.100 -0.121 0.000 1.262 25 Y CB 1.530 39.918 38.460 -0.120 0.000 1.100 25 Y HN 0.112 nan 8.280 nan 0.000 0.559 26 P HA -0.039 nan 4.420 nan 0.000 0.237 26 P C 0.089 177.357 177.300 -0.054 0.000 1.178 26 P CA 1.071 64.135 63.100 -0.061 0.000 0.766 26 P CB 0.409 32.073 31.700 -0.059 0.000 0.876 27 D N -0.223 120.165 120.400 -0.019 0.000 2.427 27 D HA 0.126 4.766 4.640 0.001 0.000 0.224 27 D C 0.533 176.791 176.300 -0.069 0.000 1.157 27 D CA 0.163 54.139 54.000 -0.039 0.000 0.828 27 D CB 0.518 41.306 40.800 -0.020 0.000 0.974 27 D HN 0.266 nan 8.370 nan 0.000 0.498 28 R N 0.038 120.483 120.500 -0.093 0.000 2.808 28 R HA 0.640 4.981 4.340 0.001 0.000 0.272 28 R C -0.742 175.399 176.300 -0.265 0.000 0.995 28 R CA -1.080 54.924 56.100 -0.161 0.000 0.917 28 R CB 2.743 32.931 30.300 -0.187 0.000 1.217 28 R HN -0.117 nan 8.270 nan 0.000 0.471 29 V N -1.179 118.544 119.914 -0.319 0.000 2.588 29 V HA 0.614 4.734 4.120 0.001 0.000 0.304 29 V C -2.685 173.193 176.094 -0.359 0.000 1.042 29 V CA -2.729 59.260 62.300 -0.518 0.000 0.877 29 V CB 1.913 33.380 31.823 -0.593 0.000 0.996 29 V HN 0.636 nan 8.190 nan 0.000 0.425 30 P HA 0.417 nan 4.420 nan 0.000 0.287 30 P C -0.703 176.595 177.300 -0.002 0.000 1.281 30 P CA -0.086 62.895 63.100 -0.198 0.000 0.781 30 P CB 1.752 33.156 31.700 -0.494 0.000 0.903 31 V N 5.241 125.187 119.914 0.054 0.000 2.709 31 V HA 0.520 4.640 4.120 0.001 0.000 0.308 31 V C -1.109 174.973 176.094 -0.021 0.000 1.062 31 V CA -1.077 61.223 62.300 -0.001 0.000 0.901 31 V CB 1.818 33.550 31.823 -0.153 0.000 1.003 31 V HN 0.234 nan 8.190 nan 0.000 0.425 32 I N 6.814 127.199 120.570 -0.308 0.000 2.354 32 I HA 0.510 4.680 4.170 0.001 0.000 0.292 32 I C -0.327 175.742 176.117 -0.081 0.000 0.989 32 I CA -0.569 60.502 61.300 -0.382 0.000 1.188 32 I CB 1.512 38.947 38.000 -0.942 0.000 1.342 32 I HN 0.421 nan 8.210 nan 0.000 0.457 33 V N 6.312 126.321 119.914 0.158 0.000 2.444 33 V HA 0.495 4.615 4.120 0.001 0.000 0.294 33 V C -0.132 176.201 176.094 0.399 0.000 1.022 33 V CA -0.609 61.862 62.300 0.284 0.000 0.850 33 V CB 1.965 33.919 31.823 0.218 0.000 0.992 33 V HN 0.733 nan 8.190 nan 0.000 0.426 34 E N 2.180 122.619 120.200 0.398 0.000 2.367 34 E HA 0.417 4.768 4.350 0.001 0.000 0.273 34 E C -1.101 175.275 176.600 -0.374 0.000 0.903 34 E CA -1.116 55.388 56.400 0.172 0.000 0.764 34 E CB 2.947 32.783 29.700 0.227 0.000 1.252 34 E HN 0.587 nan 8.360 nan 0.000 0.446 35 K N 1.403 121.365 120.400 -0.729 0.000 2.349 35 K HA 0.345 4.665 4.320 0.001 0.000 0.288 35 K C -0.434 175.867 176.600 -0.499 0.000 1.058 35 K CA -0.186 55.428 56.287 -1.120 0.000 0.953 35 K CB 0.625 32.697 32.500 -0.714 0.000 0.997 35 K HN 0.572 nan 8.250 nan 0.000 0.477 36 A N 6.301 128.883 122.820 -0.398 0.000 2.531 36 A HA 0.162 4.482 4.320 0.001 0.000 0.236 36 A C -2.070 175.396 177.584 -0.197 0.000 1.062 36 A CA -1.045 50.831 52.037 -0.268 0.000 0.760 36 A CB -0.474 18.396 19.000 -0.217 0.000 0.995 36 A HN 0.639 nan 8.150 nan 0.000 0.501 37 P HA 0.001 nan 4.420 nan 0.000 0.261 37 P C -0.193 177.059 177.300 -0.081 0.000 1.173 37 P CA 0.380 63.410 63.100 -0.117 0.000 0.760 37 P CB 0.159 31.793 31.700 -0.111 0.000 0.783 38 K N -0.683 119.682 120.400 -0.058 0.000 3.156 38 K HA -0.181 4.139 4.320 0.001 0.000 0.266 38 K C 0.315 176.903 176.600 -0.020 0.000 0.966 38 K CA 0.926 57.190 56.287 -0.038 0.000 0.719 38 K CB -2.114 30.359 32.500 -0.046 0.000 1.333 38 K HN 0.669 nan 8.250 nan 0.000 0.468 39 A N 0.846 123.664 122.820 -0.002 0.000 2.332 39 A HA 0.467 4.787 4.320 0.001 0.000 0.258 39 A C 0.582 178.206 177.584 0.067 0.000 1.087 39 A CA -0.294 51.780 52.037 0.061 0.000 0.802 39 A CB 0.432 19.490 19.000 0.096 0.000 1.042 39 A HN 0.248 nan 8.150 nan 0.000 0.489 40 R N 1.389 121.944 120.500 0.092 0.000 4.048 40 R HA 0.409 4.750 4.340 0.001 0.000 0.290 40 R C -1.053 175.310 176.300 0.106 0.000 1.519 40 R CA 0.197 56.343 56.100 0.076 0.000 1.446 40 R CB -0.814 29.520 30.300 0.056 0.000 1.455 40 R HN 0.596 nan 8.270 nan 0.000 0.706 41 L N -0.997 120.307 121.223 0.135 0.000 2.376 41 L HA 0.546 4.886 4.340 0.001 0.000 0.258 41 L C 0.708 177.681 176.870 0.170 0.000 1.013 41 L CA -1.264 53.681 54.840 0.175 0.000 0.822 41 L CB 2.200 44.440 42.059 0.303 0.000 1.388 41 L HN 0.329 nan 8.230 nan 0.000 0.413 42 G N 0.230 109.124 108.800 0.157 0.000 2.664 42 G HA2 0.240 4.200 3.960 0.001 0.000 0.242 42 G HA3 0.240 4.200 3.960 0.001 0.000 0.242 42 G C -0.671 174.369 174.900 0.232 0.000 1.225 42 G CA -0.324 44.869 45.100 0.156 0.000 0.849 42 G HN 0.698 nan 8.290 nan 0.000 0.581 43 D N -0.393 120.130 120.400 0.205 0.000 2.385 43 D HA 0.319 4.960 4.640 0.001 0.000 0.254 43 D C 0.086 176.523 176.300 0.229 0.000 1.053 43 D CA -0.774 53.395 54.000 0.283 0.000 0.992 43 D CB 1.346 42.266 40.800 0.200 0.000 1.145 43 D HN 0.196 nan 8.370 nan 0.000 0.523 44 L N 1.237 122.634 121.223 0.290 0.000 2.349 44 L HA 0.046 4.386 4.340 0.001 0.000 0.275 44 L C 1.529 178.490 176.870 0.151 0.000 1.115 44 L CA -0.642 54.309 54.840 0.186 0.000 0.820 44 L CB 0.864 43.082 42.059 0.265 0.000 1.135 44 L HN 0.443 nan 8.230 nan 0.000 0.445 45 D N 2.201 122.664 120.400 0.104 0.000 2.108 45 D HA -0.213 4.427 4.640 0.001 0.000 0.190 45 D C 0.688 177.035 176.300 0.078 0.000 0.995 45 D CA 1.403 55.456 54.000 0.088 0.000 0.834 45 D CB 0.001 40.843 40.800 0.070 0.000 0.967 45 D HN 0.301 nan 8.370 nan 0.000 0.446 46 K N 0.209 120.647 120.400 0.062 0.000 2.211 46 K HA 0.195 4.515 4.320 0.001 0.000 0.275 46 K C 0.573 177.176 176.600 0.005 0.000 1.024 46 K CA -0.427 55.828 56.287 -0.053 0.000 0.887 46 K CB 1.215 33.600 32.500 -0.192 0.000 1.084 46 K HN -0.135 nan 8.250 nan 0.000 0.463 47 K N 2.191 122.574 120.400 -0.027 0.000 2.284 47 K HA 0.009 4.330 4.320 0.001 0.000 0.198 47 K C 0.071 176.641 176.600 -0.050 0.000 1.048 47 K CA 0.637 56.966 56.287 0.069 0.000 0.987 47 K CB 0.381 32.901 32.500 0.033 0.000 0.800 47 K HN 0.305 nan 8.250 nan 0.000 0.486 48 K N 0.723 120.911 120.400 -0.354 0.000 2.339 48 K HA 0.222 4.542 4.320 0.001 0.000 0.264 48 K C -1.663 174.670 176.600 -0.445 0.000 0.986 48 K CA -0.474 55.622 56.287 -0.319 0.000 0.866 48 K CB 0.732 33.069 32.500 -0.272 0.000 1.103 48 K HN -0.197 nan 8.250 nan 0.000 0.441 49 Y N 2.767 123.063 120.300 -0.005 0.000 2.499 49 Y HA 0.446 4.997 4.550 0.001 0.000 0.347 49 Y C -0.810 175.066 175.900 -0.040 0.000 0.987 49 Y CA -1.191 56.924 58.100 0.026 0.000 1.044 49 Y CB 1.774 40.322 38.460 0.146 0.000 1.245 49 Y HN 0.398 nan 8.280 nan 0.000 0.461 50 L N 4.534 125.796 121.223 0.065 0.000 2.366 50 L HA 0.649 4.989 4.340 0.001 0.000 0.266 50 L C -1.025 175.798 176.870 -0.078 0.000 1.010 50 L CA -0.722 54.078 54.840 -0.068 0.000 0.879 50 L CB 0.685 42.659 42.059 -0.142 0.000 1.228 50 L HN 0.462 nan 8.230 nan 0.000 0.439 51 V N 3.639 123.482 119.914 -0.117 0.000 2.612 51 V HA 0.807 4.928 4.120 0.001 0.000 0.301 51 V C -2.515 173.493 176.094 -0.143 0.000 1.046 51 V CA -2.199 60.032 62.300 -0.116 0.000 0.946 51 V CB 1.357 33.037 31.823 -0.238 0.000 1.003 51 V HN 0.633 nan 8.190 nan 0.000 0.459 52 P HA 0.281 nan 4.420 nan 0.000 0.271 52 P C 0.694 177.936 177.300 -0.097 0.000 1.216 52 P CA 0.111 63.156 63.100 -0.091 0.000 0.771 52 P CB 1.052 32.722 31.700 -0.050 0.000 0.864 53 S N 1.141 116.779 115.700 -0.102 0.000 2.462 53 S HA -0.147 4.323 4.470 0.001 0.000 0.243 53 S C 1.066 175.639 174.600 -0.046 0.000 1.003 53 S CA 1.374 59.522 58.200 -0.086 0.000 0.970 53 S CB -0.568 62.583 63.200 -0.081 0.000 0.762 53 S HN 0.557 nan 8.310 nan 0.000 0.510 54 D N 0.407 120.787 120.400 -0.033 0.000 2.349 54 D HA 0.162 4.803 4.640 0.001 0.000 0.215 54 D C 0.269 176.569 176.300 -0.001 0.000 1.016 54 D CA -0.014 53.979 54.000 -0.012 0.000 0.870 54 D CB -0.108 40.687 40.800 -0.009 0.000 0.917 54 D HN 0.258 nan 8.370 nan 0.000 0.524 55 L N 1.619 122.840 121.223 -0.004 0.000 2.426 55 L HA 0.134 4.475 4.340 0.001 0.000 0.271 55 L C 0.891 177.783 176.870 0.036 0.000 1.169 55 L CA 0.047 54.902 54.840 0.026 0.000 0.836 55 L CB 0.823 42.905 42.059 0.039 0.000 1.112 55 L HN -0.050 nan 8.230 nan 0.000 0.465 56 T N 0.994 115.588 114.554 0.067 0.000 2.816 56 T HA 0.258 4.609 4.350 0.001 0.000 0.282 56 T C 1.248 176.026 174.700 0.131 0.000 0.993 56 T CA -0.436 61.712 62.100 0.081 0.000 0.994 56 T CB 0.974 69.888 68.868 0.077 0.000 1.025 56 T HN 0.352 nan 8.240 nan 0.000 0.529 57 V N 1.813 121.808 119.914 0.136 0.000 2.427 57 V HA 0.019 4.140 4.120 0.001 0.000 0.248 57 V C 2.852 179.094 176.094 0.246 0.000 1.051 57 V CA 2.284 64.701 62.300 0.194 0.000 1.048 57 V CB -1.401 30.515 31.823 0.155 0.000 0.666 57 V HN 1.121 nan 8.190 nan 0.000 0.456 58 G N -1.247 107.684 108.800 0.218 0.000 2.432 58 G HA2 -0.246 3.714 3.960 0.001 0.000 0.219 58 G HA3 -0.246 3.714 3.960 0.001 0.000 0.219 58 G C 1.492 176.531 174.900 0.232 0.000 1.135 58 G CA 0.608 45.855 45.100 0.244 0.000 0.767 58 G HN 0.547 nan 8.290 nan 0.000 0.550 59 Q N -1.269 118.656 119.800 0.208 0.000 2.212 59 Q HA 0.127 4.467 4.340 0.001 0.000 0.199 59 Q C 2.065 178.254 176.000 0.314 0.000 0.950 59 Q CA 0.319 56.248 55.803 0.209 0.000 0.863 59 Q CB -0.096 28.724 28.738 0.137 0.000 0.944 59 Q HN 0.477 nan 8.270 nan 0.000 0.465 60 F N 0.005 120.045 119.950 0.150 0.000 2.128 60 F HA -0.182 4.345 4.527 0.000 0.000 0.295 60 F C 1.624 177.557 175.800 0.222 0.000 1.100 60 F CA 1.152 59.237 58.000 0.142 0.000 1.260 60 F CB -0.382 38.672 39.000 0.090 0.000 1.009 60 F HN 0.039 nan 8.300 nan 0.000 0.476 61 Y N -0.954 119.448 120.300 0.170 0.000 2.073 61 Y HA -0.446 4.104 4.550 0.000 0.000 0.270 61 Y C 2.509 178.272 175.900 -0.228 0.000 1.226 61 Y CA 2.207 60.118 58.100 -0.314 0.000 1.117 61 Y CB -0.877 37.338 38.460 -0.408 0.000 0.939 61 Y HN 0.223 nan 8.280 nan 0.000 0.504 62 F N 0.027 119.975 119.950 -0.003 0.000 2.171 62 F HA -0.215 4.312 4.527 0.000 0.000 0.300 62 F C 1.793 177.518 175.800 -0.124 0.000 1.090 62 F CA 1.480 59.437 58.000 -0.072 0.000 1.293 62 F CB -0.413 38.563 39.000 -0.041 0.000 1.013 62 F HN -0.080 nan 8.300 nan 0.000 0.486 63 L N -0.280 120.826 121.223 -0.195 0.000 2.156 63 L HA -0.177 4.164 4.340 0.001 0.000 0.208 63 L C 2.323 178.906 176.870 -0.478 0.000 1.095 63 L CA 0.313 54.953 54.840 -0.333 0.000 0.770 63 L CB -0.607 41.348 42.059 -0.172 0.000 0.914 63 L HN 0.160 nan 8.230 nan 0.000 0.439 64 I N 0.104 120.349 120.570 -0.542 0.000 2.286 64 I HA -0.175 3.995 4.170 0.001 0.000 0.245 64 I C 2.651 178.494 176.117 -0.458 0.000 1.104 64 I CA 1.316 62.301 61.300 -0.523 0.000 1.397 64 I CB -1.016 36.705 38.000 -0.464 0.000 1.072 64 I HN 0.272 nan 8.210 nan 0.000 0.417 65 R N 0.597 120.844 120.500 -0.422 0.000 2.091 65 R HA -0.164 4.176 4.340 0.001 0.000 0.238 65 R C 2.239 178.282 176.300 -0.428 0.000 1.136 65 R CA 1.004 56.866 56.100 -0.397 0.000 0.959 65 R CB -0.293 29.791 30.300 -0.360 0.000 0.856 65 R HN 0.260 nan 8.270 nan 0.000 0.437 66 K N 0.888 120.957 120.400 -0.551 0.000 2.057 66 K HA -0.087 4.233 4.320 0.001 0.000 0.207 66 K C 2.073 178.452 176.600 -0.369 0.000 1.049 66 K CA 1.278 57.300 56.287 -0.441 0.000 0.931 66 K CB -0.150 32.063 32.500 -0.479 0.000 0.714 66 K HN 0.215 nan 8.250 nan 0.000 0.440 67 R N 0.806 121.077 120.500 -0.381 0.000 2.193 67 R HA -0.049 4.292 4.340 0.001 0.000 0.229 67 R C 2.157 178.088 176.300 -0.615 0.000 1.110 67 R CA 1.156 57.035 56.100 -0.368 0.000 0.988 67 R CB -0.260 29.919 30.300 -0.201 0.000 0.871 67 R HN 0.346 nan 8.270 nan 0.000 0.458 68 I N -3.185 117.052 120.570 -0.554 0.000 3.956 68 I HA 0.144 4.314 4.170 0.001 0.000 0.333 68 I C -0.582 175.309 176.117 -0.377 0.000 1.302 68 I CA -0.153 60.857 61.300 -0.482 0.000 1.122 68 I CB 0.100 37.935 38.000 -0.275 0.000 1.013 68 I HN 0.106 nan 8.210 nan 0.000 0.405 69 H N -0.306 118.703 119.070 -0.102 0.000 2.931 69 H HA -0.094 4.463 4.556 0.001 0.000 0.290 69 H C -0.133 175.150 175.328 -0.074 0.000 1.264 69 H CA 0.093 56.094 56.048 -0.080 0.000 1.140 69 H CB -1.767 27.970 29.762 -0.043 0.000 1.343 69 H HN 0.285 nan 8.280 nan 0.000 0.403 70 L N 1.131 122.319 121.223 -0.058 0.000 2.461 70 L HA 0.158 4.498 4.340 0.001 0.000 0.272 70 L C 1.305 178.147 176.870 -0.046 0.000 1.197 70 L CA 0.548 55.351 54.840 -0.063 0.000 0.836 70 L CB 0.356 42.339 42.059 -0.127 0.000 1.105 70 L HN 0.179 nan 8.230 nan 0.000 0.477 71 R N 4.036 124.517 120.500 -0.031 0.000 2.459 71 R HA 0.237 4.577 4.340 0.001 0.000 0.281 71 R C -1.552 174.722 176.300 -0.044 0.000 1.050 71 R CA -1.453 54.631 56.100 -0.026 0.000 1.055 71 R CB 0.087 30.379 30.300 -0.013 0.000 1.045 71 R HN 0.419 nan 8.270 nan 0.000 0.495 72 P HA -0.212 nan 4.420 nan 0.000 0.223 72 P C 0.625 177.889 177.300 -0.059 0.000 1.144 72 P CA 1.151 64.227 63.100 -0.040 0.000 0.783 72 P CB 0.213 31.906 31.700 -0.013 0.000 0.771 73 E N -1.299 118.874 120.200 -0.045 0.000 2.442 73 E HA -0.010 4.341 4.350 0.001 0.000 0.195 73 E C -0.033 176.537 176.600 -0.050 0.000 1.030 73 E CA 0.446 56.819 56.400 -0.045 0.000 0.869 73 E CB -0.490 29.195 29.700 -0.025 0.000 0.857 73 E HN 0.208 nan 8.360 nan 0.000 0.505 74 D N 1.833 122.201 120.400 -0.053 0.000 2.341 74 D HA 0.343 4.983 4.640 0.001 0.000 0.245 74 D C -0.327 175.917 176.300 -0.094 0.000 1.106 74 D CA -0.004 53.970 54.000 -0.044 0.000 0.905 74 D CB 1.480 42.260 40.800 -0.032 0.000 1.202 74 D HN 0.206 nan 8.370 nan 0.000 0.426 75 A N 1.558 124.341 122.820 -0.061 0.000 2.340 75 A HA 0.531 4.852 4.320 0.001 0.000 0.268 75 A C -0.631 176.844 177.584 -0.181 0.000 1.100 75 A CA -0.313 51.635 52.037 -0.149 0.000 0.803 75 A CB 0.501 19.525 19.000 0.039 0.000 1.043 75 A HN 0.424 nan 8.150 nan 0.000 0.488 76 L N 1.372 122.314 121.223 -0.468 0.000 2.482 76 L HA 0.790 5.130 4.340 0.001 0.000 0.263 76 L C -1.786 174.750 176.870 -0.556 0.000 0.957 76 L CA -0.203 54.468 54.840 -0.282 0.000 0.836 76 L CB 1.617 43.547 42.059 -0.215 0.000 1.324 76 L HN 0.595 nan 8.230 nan 0.000 0.406 77 F N 4.172 124.226 119.950 0.174 0.000 2.520 77 F HA 0.611 5.138 4.527 0.001 0.000 0.322 77 F C -0.550 175.398 175.800 0.245 0.000 1.103 77 F CA -0.476 57.608 58.000 0.139 0.000 0.926 77 F CB 1.696 40.663 39.000 -0.055 0.000 1.154 77 F HN 0.156 nan 8.300 nan 0.000 0.453 78 F N 2.406 122.426 119.950 0.117 0.000 2.397 78 F HA 0.565 5.092 4.527 0.000 0.000 0.331 78 F C -0.602 175.036 175.800 -0.269 0.000 1.090 78 F CA -1.841 56.142 58.000 -0.028 0.000 1.065 78 F CB 1.027 39.879 39.000 -0.246 0.000 1.184 78 F HN 0.163 nan 8.300 nan 0.000 0.499 79 F N 1.441 121.596 119.950 0.342 0.000 2.536 79 F HA 0.530 5.056 4.527 -0.000 0.000 0.322 79 F C -0.644 175.240 175.800 0.140 0.000 1.144 79 F CA -1.020 57.099 58.000 0.199 0.000 0.924 79 F CB 1.715 40.808 39.000 0.155 0.000 1.181 79 F HN -0.041 nan 8.300 nan 0.000 0.438 80 V N 3.191 123.217 119.914 0.187 0.000 2.384 80 V HA 0.303 4.424 4.120 0.001 0.000 0.287 80 V C 0.004 176.102 176.094 0.006 0.000 1.020 80 V CA -1.197 61.148 62.300 0.077 0.000 0.850 80 V CB 1.166 32.944 31.823 -0.075 0.000 0.987 80 V HN 0.905 nan 8.190 nan 0.000 0.436 81 N N 4.779 123.524 118.700 0.075 0.000 2.740 81 N HA -0.224 4.516 4.740 0.001 0.000 0.248 81 N C 0.793 176.339 175.510 0.060 0.000 1.062 81 N CA 0.638 53.715 53.050 0.045 0.000 0.704 81 N CB -0.791 37.681 38.487 -0.025 0.000 0.968 81 N HN 0.861 nan 8.380 nan 0.000 0.547 82 N N -2.233 116.544 118.700 0.129 0.000 2.815 82 N HA -0.200 4.541 4.740 0.001 0.000 0.247 82 N C -0.944 174.704 175.510 0.229 0.000 1.030 82 N CA 1.320 54.462 53.050 0.154 0.000 0.881 82 N CB -0.536 37.980 38.487 0.049 0.000 1.134 82 N HN 0.202 nan 8.380 nan 0.000 0.582 83 V N 1.849 121.862 119.914 0.166 0.000 2.513 83 V HA 0.426 4.546 4.120 0.001 0.000 0.299 83 V C 0.732 176.877 176.094 0.084 0.000 1.035 83 V CA -0.618 61.745 62.300 0.105 0.000 0.889 83 V CB 1.985 33.815 31.823 0.012 0.000 0.988 83 V HN 0.038 nan 8.190 nan 0.000 0.440 84 I N 7.922 128.513 120.570 0.035 0.000 2.406 84 I HA 0.205 4.375 4.170 0.001 0.000 0.293 84 I C -1.717 174.424 176.117 0.040 0.000 1.101 84 I CA -1.245 60.032 61.300 -0.039 0.000 1.334 84 I CB 0.829 38.799 38.000 -0.051 0.000 1.421 84 I HN 0.469 nan 8.210 nan 0.000 0.513 85 P HA 0.264 nan 4.420 nan 0.000 0.274 85 P C -2.547 174.819 177.300 0.110 0.000 1.231 85 P CA -1.370 61.778 63.100 0.081 0.000 0.790 85 P CB -0.156 31.597 31.700 0.087 0.000 0.951 86 P HA 0.061 nan 4.420 nan 0.000 0.278 86 P C 1.004 178.381 177.300 0.129 0.000 1.238 86 P CA -0.105 63.062 63.100 0.112 0.000 0.794 86 P CB 0.275 32.027 31.700 0.087 0.000 0.955 87 T N -1.700 112.945 114.554 0.151 0.000 2.897 87 T HA -0.155 4.196 4.350 0.001 0.000 0.271 87 T C 1.518 176.287 174.700 0.114 0.000 1.084 87 T CA 1.562 63.762 62.100 0.166 0.000 1.123 87 T CB -0.988 67.977 68.868 0.163 0.000 0.865 87 T HN 0.489 nan 8.240 nan 0.000 0.496 88 S N 1.046 116.797 115.700 0.085 0.000 2.527 88 S HA 0.529 4.999 4.470 0.001 0.000 0.222 88 S C 1.092 175.730 174.600 0.064 0.000 0.985 88 S CA -0.181 58.057 58.200 0.063 0.000 0.921 88 S CB -0.410 62.819 63.200 0.049 0.000 0.772 88 S HN 0.802 nan 8.310 nan 0.000 0.529 89 A N 2.596 125.461 122.820 0.076 0.000 2.386 89 A HA 0.526 4.846 4.320 0.001 0.000 0.248 89 A C 0.785 178.409 177.584 0.066 0.000 1.082 89 A CA -0.027 52.053 52.037 0.072 0.000 0.789 89 A CB -0.066 18.986 19.000 0.088 0.000 1.025 89 A HN 0.564 nan 8.150 nan 0.000 0.490 90 T N 0.026 114.611 114.554 0.052 0.000 2.913 90 T HA 0.380 4.730 4.350 0.001 0.000 0.287 90 T C 1.155 175.874 174.700 0.031 0.000 1.008 90 T CA -0.681 61.441 62.100 0.037 0.000 1.067 90 T CB 0.641 69.523 68.868 0.025 0.000 0.996 90 T HN 0.438 nan 8.240 nan 0.000 0.513 91 M N 1.580 121.177 119.600 -0.005 0.000 2.374 91 M HA 0.057 4.537 4.480 0.001 0.000 0.264 91 M C 2.392 178.691 176.300 -0.001 0.000 1.067 91 M CA 1.306 56.578 55.300 -0.047 0.000 1.103 91 M CB -1.675 30.821 32.600 -0.173 0.000 1.402 91 M HN 0.979 nan 8.290 nan 0.000 0.444 92 G N -0.070 108.733 108.800 0.005 0.000 2.394 92 G HA2 -0.180 3.781 3.960 0.001 0.000 0.214 92 G HA3 -0.180 3.781 3.960 0.001 0.000 0.214 92 G C 1.683 176.642 174.900 0.099 0.000 1.176 92 G CA 1.183 46.302 45.100 0.032 0.000 0.786 92 G HN 0.549 nan 8.290 nan 0.000 0.533 93 S N -0.155 115.587 115.700 0.070 0.000 2.436 93 S HA 0.106 4.577 4.470 0.001 0.000 0.228 93 S C 2.245 176.890 174.600 0.075 0.000 1.014 93 S CA 0.621 58.861 58.200 0.066 0.000 0.950 93 S CB -0.113 63.115 63.200 0.046 0.000 0.784 93 S HN 0.189 nan 8.310 nan 0.000 0.504 94 L N -0.045 121.241 121.223 0.106 0.000 2.027 94 L HA -0.026 4.314 4.340 0.001 0.000 0.206 94 L C 2.361 179.330 176.870 0.164 0.000 1.074 94 L CA 2.060 56.993 54.840 0.155 0.000 0.745 94 L CB -0.847 41.289 42.059 0.129 0.000 0.898 94 L HN 0.485 nan 8.230 nan 0.000 0.433 95 Y N 1.002 121.324 120.300 0.037 0.000 2.097 95 Y HA -0.344 4.207 4.550 0.002 0.000 0.282 95 Y C 2.811 178.783 175.900 0.120 0.000 1.152 95 Y CA 2.115 60.249 58.100 0.056 0.000 1.136 95 Y CB -0.283 38.166 38.460 -0.018 0.000 0.975 95 Y HN 0.258 nan 8.280 nan 0.000 0.498 96 Q N -0.330 119.574 119.800 0.174 0.000 2.135 96 Q HA -0.237 4.103 4.340 0.001 0.000 0.204 96 Q C 2.107 178.093 176.000 -0.023 0.000 0.981 96 Q CA 1.902 57.778 55.803 0.121 0.000 0.856 96 Q CB -0.091 28.712 28.738 0.108 0.000 0.902 96 Q HN 0.617 nan 8.270 nan 0.000 0.425 97 E N -1.342 118.763 120.200 -0.159 0.000 2.340 97 E HA -0.058 4.292 4.350 0.001 0.000 0.194 97 E C 0.603 176.833 176.600 -0.616 0.000 0.996 97 E CA 0.340 56.493 56.400 -0.411 0.000 0.869 97 E CB 0.525 29.881 29.700 -0.575 0.000 0.835 97 E HN 0.396 nan 8.360 nan 0.000 0.493 98 H N -1.411 117.592 119.070 -0.112 0.000 3.230 98 H HA 0.069 4.625 4.556 -0.000 0.000 0.259 98 H C -0.209 175.010 175.328 -0.180 0.000 1.195 98 H CA -0.121 55.853 56.048 -0.123 0.000 1.112 98 H CB -0.015 29.728 29.762 -0.033 0.000 1.638 98 H HN 0.246 nan 8.280 nan 0.000 0.624 99 H N -0.198 118.704 119.070 -0.279 0.000 2.757 99 H HA 0.250 4.807 4.556 0.001 0.000 0.370 99 H C -0.196 175.026 175.328 -0.176 0.000 1.172 99 H CA -0.398 55.427 56.048 -0.371 0.000 1.426 99 H CB 0.766 29.948 29.762 -0.968 0.000 1.438 99 H HN -0.017 nan 8.280 nan 0.000 0.612 100 D N -0.016 120.431 120.400 0.079 0.000 2.377 100 D HA -0.003 4.637 4.640 0.001 0.000 0.245 100 D C 0.905 177.217 176.300 0.019 0.000 1.196 100 D CA -0.401 53.657 54.000 0.097 0.000 0.962 100 D CB 0.802 41.816 40.800 0.355 0.000 1.127 100 D HN 0.732 nan 8.370 nan 0.000 0.471 101 E N 0.221 120.444 120.200 0.039 0.000 2.265 101 E HA -0.149 4.201 4.350 0.001 0.000 0.196 101 E C 0.766 177.438 176.600 0.120 0.000 0.996 101 E CA 0.787 57.208 56.400 0.035 0.000 0.832 101 E CB -0.062 29.765 29.700 0.211 0.000 0.756 101 E HN 0.533 nan 8.360 nan 0.000 0.491 102 D N -0.793 119.756 120.400 0.247 0.000 2.336 102 D HA -0.118 4.522 4.640 0.001 0.000 0.229 102 D C 0.294 176.849 176.300 0.425 0.000 1.061 102 D CA -0.184 53.950 54.000 0.222 0.000 0.875 102 D CB -0.559 40.356 40.800 0.193 0.000 0.904 102 D HN 0.082 nan 8.370 nan 0.000 0.525 103 F N -2.105 117.995 119.950 0.250 0.000 2.914 103 F HA -0.235 4.293 4.527 0.002 0.000 0.304 103 F C -0.091 175.730 175.800 0.036 0.000 0.712 103 F CA 0.182 58.246 58.000 0.106 0.000 1.211 103 F CB -2.279 36.696 39.000 -0.041 0.000 1.515 103 F HN -0.062 nan 8.300 nan 0.000 0.350 104 F N 0.597 120.697 119.950 0.250 0.000 2.377 104 F HA 0.561 5.088 4.527 0.000 0.000 0.328 104 F C 0.350 176.167 175.800 0.029 0.000 1.094 104 F CA -0.997 57.043 58.000 0.066 0.000 1.093 104 F CB 1.009 39.830 39.000 -0.298 0.000 1.214 104 F HN -0.161 nan 8.300 nan 0.000 0.518 105 L N 2.676 124.010 121.223 0.186 0.000 2.309 105 L HA 0.489 4.829 4.340 0.001 0.000 0.282 105 L C -1.724 175.029 176.870 -0.196 0.000 1.036 105 L CA -0.460 54.423 54.840 0.073 0.000 0.806 105 L CB 0.678 42.827 42.059 0.151 0.000 1.220 105 L HN 0.423 nan 8.230 nan 0.000 0.429 106 Y N 5.448 125.677 120.300 -0.117 0.000 2.335 106 Y HA 0.609 5.160 4.550 0.001 0.000 0.338 106 Y C -0.274 175.552 175.900 -0.124 0.000 0.977 106 Y CA -0.422 57.465 58.100 -0.355 0.000 1.114 106 Y CB 1.471 39.401 38.460 -0.884 0.000 1.182 106 Y HN 0.419 nan 8.280 nan 0.000 0.463 107 I N 3.384 124.009 120.570 0.091 0.000 2.436 107 I HA 0.630 4.800 4.170 0.001 0.000 0.289 107 I C -0.311 176.053 176.117 0.411 0.000 1.010 107 I CA -0.988 60.403 61.300 0.151 0.000 1.098 107 I CB 1.649 39.525 38.000 -0.207 0.000 1.266 107 I HN 0.641 nan 8.210 nan 0.000 0.434 108 A N 6.494 129.605 122.820 0.485 0.000 2.304 108 A HA 0.826 5.147 4.320 0.001 0.000 0.301 108 A C -0.762 177.132 177.584 0.516 0.000 1.132 108 A CA -0.266 51.989 52.037 0.363 0.000 0.819 108 A CB 0.549 19.642 19.000 0.155 0.000 1.094 108 A HN 0.626 nan 8.150 nan 0.000 0.492 109 F N 0.504 120.691 119.950 0.396 0.000 2.561 109 F HA 0.873 5.401 4.527 0.001 0.000 0.321 109 F C -0.164 175.896 175.800 0.432 0.000 1.065 109 F CA -0.930 57.378 58.000 0.513 0.000 0.934 109 F CB 1.534 40.832 39.000 0.497 0.000 1.215 109 F HN 0.550 nan 8.300 nan 0.000 0.471 110 S N -0.051 116.117 115.700 0.779 0.000 2.638 110 S HA 0.268 4.738 4.470 0.001 0.000 0.274 110 S C -0.251 174.711 174.600 0.603 0.000 1.157 110 S CA -0.219 58.328 58.200 0.578 0.000 0.826 110 S CB 1.357 64.849 63.200 0.486 0.000 1.139 110 S HN 0.889 nan 8.310 nan 0.000 0.474 111 D N 0.595 121.264 120.400 0.449 0.000 2.355 111 D HA 0.064 4.704 4.640 0.001 0.000 0.218 111 D C -0.083 176.513 176.300 0.493 0.000 1.004 111 D CA 0.441 54.684 54.000 0.406 0.000 0.880 111 D CB 0.207 41.159 40.800 0.253 0.000 0.911 111 D HN 0.495 nan 8.370 nan 0.000 0.528 112 E N 0.733 121.193 120.200 0.434 0.000 2.244 112 E HA 0.155 4.505 4.350 0.001 0.000 0.266 112 E C 0.567 177.075 176.600 -0.153 0.000 0.914 112 E CA -0.575 55.953 56.400 0.213 0.000 0.794 112 E CB 1.368 31.296 29.700 0.379 0.000 1.210 112 E HN 0.237 nan 8.360 nan 0.000 0.414 113 N N 0.060 118.349 118.700 -0.685 0.000 2.461 113 N HA -0.056 4.684 4.740 0.001 0.000 0.188 113 N C 1.145 176.556 175.510 -0.165 0.000 1.134 113 N CA 0.593 53.081 53.050 -0.936 0.000 0.878 113 N CB 0.288 38.109 38.487 -1.109 0.000 0.972 113 N HN 0.238 nan 8.380 nan 0.000 0.456 114 V N -4.022 115.787 119.914 -0.175 0.000 3.165 114 V HA 0.301 4.421 4.120 0.001 0.000 0.231 114 V C 0.631 176.453 176.094 -0.453 0.000 1.365 114 V CA -0.436 61.701 62.300 -0.272 0.000 1.286 114 V CB -0.659 30.841 31.823 -0.537 0.000 1.081 114 V HN -0.107 nan 8.190 nan 0.000 0.477 115 Y N 0.000 120.221 120.300 -0.131 0.000 2.660 115 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 115 Y CA 0.000 58.003 58.100 -0.161 0.000 1.940 115 Y CB 0.000 38.420 38.460 -0.067 0.000 1.050 115 Y HN 0.000 nan 8.280 nan 0.000 0.758