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 2z0d_1_B DATA FIRST_RESID 5 DATA SEQUENCE KTFKQRRSFE QRVEDVRLIR EQHPTKIPVI IERYKGEKQL PVLDKTKFLV DATA SEQUENCE PDHVNMSELI KIIRRRLQLN ANQAFFLLVN GHSMVSVSTP ISEVYESERD DATA SEQUENCE EDGFLYMVYA SQETFG 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.616 176.600 0.026 0.000 0.988 5 K CA 0.000 56.290 56.287 0.005 0.000 0.838 5 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 6 T N -1.372 113.202 114.554 0.033 0.000 2.788 6 T HA 0.220 4.569 4.350 -0.001 0.000 0.280 6 T C 1.098 175.872 174.700 0.124 0.000 0.984 6 T CA -0.511 61.639 62.100 0.084 0.000 0.972 6 T CB 0.360 69.276 68.868 0.080 0.000 1.039 6 T HN 0.483 nan 8.240 nan 0.000 0.530 7 F N 1.307 121.282 119.950 0.042 0.000 2.091 7 F HA -0.017 4.510 4.527 -0.001 0.000 0.299 7 F C 2.426 178.258 175.800 0.053 0.000 1.103 7 F CA 1.662 59.682 58.000 0.034 0.000 1.228 7 F CB -0.398 38.618 39.000 0.027 0.000 0.984 7 F HN 0.574 nan 8.300 nan 0.000 0.477 8 K N -0.310 120.159 120.400 0.115 0.000 2.209 8 K HA -0.181 4.139 4.320 -0.001 0.000 0.204 8 K C 1.953 178.512 176.600 -0.067 0.000 1.048 8 K CA 1.543 57.827 56.287 -0.005 0.000 0.940 8 K CB -0.215 32.303 32.500 0.029 0.000 0.729 8 K HN 0.510 nan 8.250 nan 0.000 0.451 9 Q N -0.316 119.456 119.800 -0.047 0.000 2.331 9 Q HA 0.010 4.349 4.340 -0.001 0.000 0.203 9 Q C 1.565 177.524 176.000 -0.069 0.000 0.944 9 Q CA 0.528 56.305 55.803 -0.043 0.000 0.892 9 Q CB 0.317 29.043 28.738 -0.020 0.000 0.983 9 Q HN 0.203 nan 8.270 nan 0.000 0.482 10 R N 0.112 120.541 120.500 -0.118 0.000 2.280 10 R HA 0.162 4.501 4.340 -0.001 0.000 0.195 10 R C 0.187 176.385 176.300 -0.170 0.000 0.935 10 R CA 0.319 56.346 56.100 -0.121 0.000 1.033 10 R CB 0.506 30.746 30.300 -0.099 0.000 0.964 10 R HN -0.001 nan 8.270 nan 0.000 0.489 11 R N 0.461 120.809 120.500 -0.254 0.000 2.574 11 R HA 0.180 4.520 4.340 -0.001 0.000 0.288 11 R C -0.430 175.796 176.300 -0.123 0.000 1.004 11 R CA -0.397 55.570 56.100 -0.222 0.000 0.895 11 R CB 2.122 32.191 30.300 -0.385 0.000 1.191 11 R HN 0.017 nan 8.270 nan 0.000 0.444 12 S N 1.597 117.273 115.700 -0.040 0.000 2.596 12 S HA 0.022 4.491 4.470 -0.001 0.000 0.260 12 S C 0.987 175.645 174.600 0.096 0.000 1.336 12 S CA -0.473 57.750 58.200 0.038 0.000 0.993 12 S CB 0.414 63.643 63.200 0.049 0.000 0.923 12 S HN 0.601 nan 8.310 nan 0.000 0.567 13 F N 1.699 121.661 119.950 0.021 0.000 2.095 13 F HA -0.034 4.493 4.527 -0.001 0.000 0.298 13 F C 2.165 178.009 175.800 0.074 0.000 1.104 13 F CA 2.195 60.230 58.000 0.060 0.000 1.232 13 F CB -0.835 38.193 39.000 0.046 0.000 0.987 13 F HN 0.723 nan 8.300 nan 0.000 0.475 14 E N 0.047 120.263 120.200 0.027 0.000 2.085 14 E HA -0.273 4.076 4.350 -0.001 0.000 0.194 14 E C 2.214 178.766 176.600 -0.079 0.000 0.994 14 E CA 1.561 57.920 56.400 -0.067 0.000 0.801 14 E CB -0.494 29.231 29.700 0.041 0.000 0.743 14 E HN 0.604 nan 8.360 nan 0.000 0.453 15 Q N 0.430 120.215 119.800 -0.024 0.000 2.084 15 Q HA -0.175 4.165 4.340 -0.001 0.000 0.202 15 Q C 2.059 178.076 176.000 0.028 0.000 0.978 15 Q CA 1.449 57.251 55.803 -0.003 0.000 0.844 15 Q CB 0.071 28.806 28.738 -0.004 0.000 0.898 15 Q HN 0.158 nan 8.270 nan 0.000 0.426 16 R N -0.656 119.869 120.500 0.042 0.000 2.075 16 R HA -0.085 4.255 4.340 -0.001 0.000 0.232 16 R C 2.355 178.706 176.300 0.087 0.000 1.126 16 R CA 1.311 57.561 56.100 0.250 0.000 0.963 16 R CB -0.253 30.264 30.300 0.362 0.000 0.858 16 R HN 0.148 nan 8.270 nan 0.000 0.435 17 V N 1.338 121.148 119.914 -0.174 0.000 2.332 17 V HA -0.261 3.859 4.120 -0.001 0.000 0.248 17 V C 2.289 178.307 176.094 -0.127 0.000 1.055 17 V CA 2.126 64.284 62.300 -0.236 0.000 1.038 17 V CB -0.435 31.164 31.823 -0.374 0.000 0.651 17 V HN 0.302 nan 8.190 nan 0.000 0.450 18 E N 0.370 120.524 120.200 -0.076 0.000 2.106 18 E HA -0.196 4.154 4.350 -0.001 0.000 0.192 18 E C 1.809 178.401 176.600 -0.013 0.000 0.984 18 E CA 1.397 57.775 56.400 -0.037 0.000 0.806 18 E CB -0.369 29.321 29.700 -0.015 0.000 0.750 18 E HN 0.586 nan 8.360 nan 0.000 0.458 19 D N -0.361 120.064 120.400 0.041 0.000 2.104 19 D HA -0.139 4.501 4.640 -0.001 0.000 0.194 19 D C 1.989 178.262 176.300 -0.044 0.000 0.994 19 D CA 1.499 55.561 54.000 0.103 0.000 0.830 19 D CB -0.205 40.823 40.800 0.380 0.000 0.959 19 D HN 0.144 nan 8.370 nan 0.000 0.452 20 V N 0.960 120.730 119.914 -0.240 0.000 2.358 20 V HA -0.198 3.922 4.120 -0.001 0.000 0.246 20 V C 2.588 178.583 176.094 -0.164 0.000 1.047 20 V CA 1.462 63.543 62.300 -0.365 0.000 1.035 20 V CB -0.450 31.081 31.823 -0.488 0.000 0.658 20 V HN 0.134 nan 8.190 nan 0.000 0.452 21 R N -0.439 119.995 120.500 -0.110 0.000 2.091 21 R HA -0.195 4.145 4.340 -0.001 0.000 0.238 21 R C 2.255 178.523 176.300 -0.053 0.000 1.136 21 R CA 1.705 57.766 56.100 -0.066 0.000 0.959 21 R CB -0.300 29.971 30.300 -0.050 0.000 0.856 21 R HN 0.346 nan 8.270 nan 0.000 0.437 22 L N 0.560 121.756 121.223 -0.044 0.000 2.017 22 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 22 L C 2.244 179.092 176.870 -0.036 0.000 1.073 22 L CA 1.353 56.174 54.840 -0.032 0.000 0.745 22 L CB -0.596 41.458 42.059 -0.007 0.000 0.894 22 L HN 0.246 nan 8.230 nan 0.000 0.432 23 I N -1.127 119.429 120.570 -0.023 0.000 2.353 23 I HA -0.166 4.004 4.170 -0.001 0.000 0.248 23 I C 2.432 178.546 176.117 -0.004 0.000 1.119 23 I CA 1.131 62.443 61.300 0.019 0.000 1.417 23 I CB -0.367 37.654 38.000 0.036 0.000 1.078 23 I HN 0.148 nan 8.210 nan 0.000 0.421 24 R N 0.190 120.661 120.500 -0.048 0.000 2.148 24 R HA -0.136 4.203 4.340 -0.001 0.000 0.227 24 R C 2.080 178.356 176.300 -0.041 0.000 1.103 24 R CA 1.138 57.210 56.100 -0.046 0.000 0.983 24 R CB -0.625 29.645 30.300 -0.048 0.000 0.874 24 R HN 0.563 nan 8.270 nan 0.000 0.451 25 E N 0.836 121.002 120.200 -0.057 0.000 2.076 25 E HA -0.124 4.226 4.350 -0.001 0.000 0.190 25 E C 1.622 178.153 176.600 -0.116 0.000 0.979 25 E CA 0.620 56.980 56.400 -0.066 0.000 0.807 25 E CB 0.216 29.881 29.700 -0.058 0.000 0.761 25 E HN 0.326 nan 8.360 nan 0.000 0.454 26 Q N -0.848 118.839 119.800 -0.188 0.000 2.297 26 Q HA -0.052 4.288 4.340 -0.001 0.000 0.204 26 Q C 0.029 175.632 176.000 -0.663 0.000 0.962 26 Q CA 0.696 56.253 55.803 -0.410 0.000 0.879 26 Q CB 0.341 28.786 28.738 -0.487 0.000 0.947 26 Q HN 0.309 nan 8.270 nan 0.000 0.462 27 H N -0.781 118.270 119.070 -0.032 0.000 2.490 27 H HA 0.133 4.689 4.556 -0.001 0.000 0.230 27 H C -1.994 173.306 175.328 -0.046 0.000 1.417 27 H CA -1.696 54.331 56.048 -0.035 0.000 1.449 27 H CB 0.979 30.718 29.762 -0.039 0.000 1.649 27 H HN 0.087 nan 8.280 nan 0.000 0.519 28 P HA -0.127 nan 4.420 nan 0.000 0.221 28 P C 1.244 178.548 177.300 0.007 0.000 1.145 28 P CA 1.247 64.352 63.100 0.009 0.000 0.795 28 P CB 0.049 31.750 31.700 0.003 0.000 0.775 29 T N -4.821 109.749 114.554 0.027 0.000 3.145 29 T HA 0.203 4.553 4.350 -0.001 0.000 0.255 29 T C 0.635 175.324 174.700 -0.017 0.000 1.039 29 T CA -0.360 61.749 62.100 0.015 0.000 0.928 29 T CB -0.096 68.798 68.868 0.043 0.000 1.029 29 T HN -0.136 nan 8.240 nan 0.000 0.554 30 K N 1.480 121.859 120.400 -0.034 0.000 2.207 30 K HA 0.533 4.853 4.320 -0.001 0.000 0.255 30 K C -0.742 175.754 176.600 -0.174 0.000 0.941 30 K CA -0.938 55.296 56.287 -0.088 0.000 0.825 30 K CB 1.922 34.378 32.500 -0.073 0.000 1.119 30 K HN 0.146 nan 8.250 nan 0.000 0.430 31 I N 4.459 124.898 120.570 -0.219 0.000 2.354 31 I HA 0.241 4.410 4.170 -0.001 0.000 0.292 31 I C -2.168 173.816 176.117 -0.223 0.000 0.989 31 I CA -2.973 58.103 61.300 -0.373 0.000 1.188 31 I CB 1.315 39.102 38.000 -0.355 0.000 1.342 31 I HN 0.180 nan 8.210 nan 0.000 0.457 32 P HA 0.252 nan 4.420 nan 0.000 0.286 32 P C -0.775 176.595 177.300 0.118 0.000 1.321 32 P CA -0.160 62.939 63.100 -0.002 0.000 0.790 32 P CB 1.265 32.923 31.700 -0.070 0.000 0.897 33 V N 5.708 125.679 119.914 0.095 0.000 2.540 33 V HA 0.362 4.482 4.120 -0.001 0.000 0.302 33 V C 0.311 176.370 176.094 -0.059 0.000 1.035 33 V CA -0.755 61.563 62.300 0.031 0.000 0.873 33 V CB 2.316 34.143 31.823 0.006 0.000 0.992 33 V HN 0.388 nan 8.190 nan 0.000 0.428 34 I N 5.686 126.087 120.570 -0.282 0.000 2.330 34 I HA 0.475 4.645 4.170 -0.001 0.000 0.289 34 I C -0.242 175.807 176.117 -0.113 0.000 1.001 34 I CA -0.253 60.807 61.300 -0.399 0.000 1.193 34 I CB 1.249 38.706 38.000 -0.906 0.000 1.345 34 I HN 0.461 nan 8.210 nan 0.000 0.461 35 I N 6.624 127.216 120.570 0.036 0.000 2.382 35 I HA 0.368 4.538 4.170 -0.001 0.000 0.286 35 I C -0.024 176.207 176.117 0.190 0.000 1.002 35 I CA -0.403 60.947 61.300 0.084 0.000 1.135 35 I CB 1.433 39.382 38.000 -0.085 0.000 1.288 35 I HN 0.531 nan 8.210 nan 0.000 0.448 36 E N 4.877 125.140 120.200 0.106 0.000 2.369 36 E HA 0.468 4.818 4.350 -0.001 0.000 0.270 36 E C -0.829 175.499 176.600 -0.453 0.000 0.909 36 E CA -1.175 55.218 56.400 -0.012 0.000 0.775 36 E CB 2.555 32.273 29.700 0.030 0.000 1.270 36 E HN 0.413 nan 8.360 nan 0.000 0.445 37 R N 1.629 121.716 120.500 -0.688 0.000 2.442 37 R HA 0.041 4.381 4.340 -0.001 0.000 0.291 37 R C -0.708 175.361 176.300 -0.385 0.000 1.069 37 R CA -0.292 55.167 56.100 -1.068 0.000 1.022 37 R CB 0.274 30.264 30.300 -0.516 0.000 0.976 37 R HN 0.565 nan 8.270 nan 0.000 0.443 38 Y N 4.465 124.527 120.300 -0.396 0.000 2.805 38 Y HA -0.141 4.409 4.550 -0.001 0.000 0.337 38 Y C 0.990 176.814 175.900 -0.127 0.000 1.252 38 Y CA 0.374 58.362 58.100 -0.186 0.000 1.515 38 Y CB 0.826 39.211 38.460 -0.125 0.000 1.305 38 Y HN 0.716 nan 8.280 nan 0.000 0.600 39 K N 2.639 122.660 120.400 -0.633 0.000 2.211 39 K HA -0.084 4.236 4.320 -0.001 0.000 0.204 39 K C 1.380 177.570 176.600 -0.684 0.000 1.047 39 K CA 1.568 57.516 56.287 -0.565 0.000 0.935 39 K CB -0.484 31.770 32.500 -0.411 0.000 0.728 39 K HN 0.763 nan 8.250 nan 0.000 0.452 40 G N 1.083 109.104 108.800 -1.298 0.000 3.189 40 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.225 40 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.225 40 G C -0.468 174.311 174.900 -0.200 0.000 1.159 40 G CA -0.351 44.381 45.100 -0.614 0.000 0.763 40 G HN 0.317 nan 8.290 nan 0.000 0.549 41 E N 0.692 120.806 120.200 -0.144 0.000 2.174 41 E HA 0.458 4.808 4.350 -0.001 0.000 0.282 41 E C 0.775 177.380 176.600 0.009 0.000 0.992 41 E CA -0.474 55.954 56.400 0.045 0.000 0.803 41 E CB 0.908 30.686 29.700 0.129 0.000 1.090 41 E HN -0.074 nan 8.360 nan 0.000 0.396 42 K N 3.403 123.826 120.400 0.037 0.000 2.502 42 K HA 0.013 4.333 4.320 -0.001 0.000 0.211 42 K C 1.080 177.717 176.600 0.061 0.000 1.259 42 K CA 0.121 56.427 56.287 0.031 0.000 0.983 42 K CB 0.519 33.021 32.500 0.003 0.000 1.054 42 K HN 0.462 nan 8.250 nan 0.000 0.572 43 Q N 1.208 121.058 119.800 0.083 0.000 2.049 43 Q HA 0.080 4.419 4.340 -0.001 0.000 0.198 43 Q C 0.494 176.566 176.000 0.119 0.000 0.971 43 Q CA 1.030 56.887 55.803 0.091 0.000 0.833 43 Q CB 0.011 28.807 28.738 0.097 0.000 0.896 43 Q HN 0.159 nan 8.270 nan 0.000 0.434 44 L N 3.321 124.650 121.223 0.176 0.000 2.439 44 L HA 0.260 4.600 4.340 -0.001 0.000 0.269 44 L C -1.789 175.219 176.870 0.229 0.000 1.179 44 L CA -1.932 53.045 54.840 0.228 0.000 0.828 44 L CB 0.227 42.514 42.059 0.379 0.000 1.106 44 L HN 0.293 nan 8.230 nan 0.000 0.467 45 P HA 0.141 nan 4.420 nan 0.000 0.275 45 P C -0.864 176.588 177.300 0.253 0.000 1.266 45 P CA -0.383 62.813 63.100 0.160 0.000 0.793 45 P CB 1.034 32.791 31.700 0.094 0.000 1.074 46 V N 0.944 120.974 119.914 0.194 0.000 2.539 46 V HA 0.215 4.335 4.120 -0.001 0.000 0.292 46 V C 0.879 177.094 176.094 0.202 0.000 1.045 46 V CA -0.777 61.661 62.300 0.230 0.000 0.945 46 V CB 0.899 32.803 31.823 0.134 0.000 0.993 46 V HN 0.354 nan 8.190 nan 0.000 0.464 47 L N 2.544 123.926 121.223 0.265 0.000 2.452 47 L HA 0.195 4.535 4.340 -0.001 0.000 0.267 47 L C 1.479 178.426 176.870 0.127 0.000 1.188 47 L CA -0.027 54.932 54.840 0.199 0.000 0.821 47 L CB 0.306 42.541 42.059 0.294 0.000 1.102 47 L HN 0.692 nan 8.230 nan 0.000 0.470 48 D N 1.229 121.675 120.400 0.077 0.000 2.194 48 D HA -0.033 4.607 4.640 -0.001 0.000 0.204 48 D C 0.525 176.832 176.300 0.012 0.000 0.964 48 D CA 1.008 55.030 54.000 0.036 0.000 0.846 48 D CB 0.426 41.233 40.800 0.011 0.000 0.962 48 D HN 0.512 nan 8.370 nan 0.000 0.490 49 K N -0.087 120.306 120.400 -0.011 0.000 2.426 49 K HA 0.436 4.756 4.320 -0.001 0.000 0.254 49 K C 0.404 176.965 176.600 -0.066 0.000 0.936 49 K CA -0.451 55.770 56.287 -0.110 0.000 0.801 49 K CB 0.956 33.295 32.500 -0.269 0.000 1.139 49 K HN 0.036 nan 8.250 nan 0.000 0.424 50 T N -2.144 112.402 114.554 -0.014 0.000 3.054 50 T HA 0.246 4.596 4.350 -0.001 0.000 0.255 50 T C 0.273 174.998 174.700 0.042 0.000 1.035 50 T CA 0.098 62.292 62.100 0.156 0.000 0.941 50 T CB -0.267 68.669 68.868 0.114 0.000 1.026 50 T HN 0.446 nan 8.240 nan 0.000 0.533 51 K N 1.293 121.560 120.400 -0.223 0.000 2.263 51 K HA 0.592 4.911 4.320 -0.001 0.000 0.272 51 K C -1.493 174.901 176.600 -0.345 0.000 1.033 51 K CA -0.596 55.535 56.287 -0.259 0.000 0.884 51 K CB 0.861 33.214 32.500 -0.246 0.000 1.107 51 K HN 0.131 nan 8.250 nan 0.000 0.460 52 F N 2.303 122.177 119.950 -0.127 0.000 2.546 52 F HA 0.434 4.961 4.527 -0.000 0.000 0.320 52 F C -0.477 175.276 175.800 -0.080 0.000 1.076 52 F CA -1.153 56.795 58.000 -0.087 0.000 0.928 52 F CB 1.185 40.139 39.000 -0.077 0.000 1.189 52 F HN 0.164 nan 8.300 nan 0.000 0.465 53 L N 3.624 124.885 121.223 0.063 0.000 2.318 53 L HA 0.624 4.963 4.340 -0.001 0.000 0.277 53 L C -1.041 175.813 176.870 -0.026 0.000 1.008 53 L CA -0.505 54.320 54.840 -0.025 0.000 0.846 53 L CB 1.071 43.059 42.059 -0.118 0.000 1.220 53 L HN 0.347 nan 8.230 nan 0.000 0.423 54 V N 6.519 126.406 119.914 -0.045 0.000 2.398 54 V HA 0.491 4.610 4.120 -0.001 0.000 0.286 54 V C -2.136 173.872 176.094 -0.144 0.000 1.026 54 V CA -1.964 60.287 62.300 -0.080 0.000 0.868 54 V CB 1.489 33.267 31.823 -0.076 0.000 0.982 54 V HN 0.604 nan 8.190 nan 0.000 0.443 55 P HA 0.053 nan 4.420 nan 0.000 0.265 55 P C 0.158 177.279 177.300 -0.299 0.000 1.193 55 P CA 0.028 62.977 63.100 -0.252 0.000 0.765 55 P CB 0.440 31.895 31.700 -0.408 0.000 0.823 56 D N 1.535 121.841 120.400 -0.156 0.000 2.351 56 D HA -0.234 4.406 4.640 -0.001 0.000 0.216 56 D C 1.310 177.574 176.300 -0.061 0.000 0.968 56 D CA 1.350 55.292 54.000 -0.097 0.000 0.899 56 D CB -0.832 39.948 40.800 -0.034 0.000 0.907 56 D HN 0.582 nan 8.370 nan 0.000 0.514 57 H N -0.043 119.022 119.070 -0.009 0.000 2.482 57 H HA 0.114 4.670 4.556 -0.001 0.000 0.286 57 H C 0.434 175.761 175.328 -0.002 0.000 1.017 57 H CA -0.018 56.029 56.048 -0.002 0.000 1.322 57 H CB -0.677 29.084 29.762 -0.003 0.000 1.426 57 H HN -0.021 nan 8.280 nan 0.000 0.546 58 V N 4.265 123.944 119.914 -0.392 0.000 2.694 58 V HA -0.110 4.010 4.120 -0.001 0.000 0.306 58 V C 0.452 176.508 176.094 -0.063 0.000 1.054 58 V CA 0.283 62.471 62.300 -0.187 0.000 1.161 58 V CB 0.298 31.972 31.823 -0.247 0.000 0.916 58 V HN 0.624 nan 8.190 nan 0.000 0.490 59 N N 4.782 123.474 118.700 -0.013 0.000 2.502 59 N HA 0.373 5.112 4.740 -0.001 0.000 0.280 59 N C 0.610 176.116 175.510 -0.007 0.000 1.223 59 N CA -0.907 52.144 53.050 0.002 0.000 0.966 59 N CB 0.408 38.908 38.487 0.021 0.000 1.203 59 N HN 0.305 nan 8.380 nan 0.000 0.565 60 M N -0.314 119.289 119.600 0.006 0.000 2.108 60 M HA -0.147 4.333 4.480 -0.001 0.000 0.261 60 M C 1.965 178.270 176.300 0.008 0.000 1.066 60 M CA 1.482 56.786 55.300 0.007 0.000 1.107 60 M CB -1.599 31.015 32.600 0.022 0.000 1.356 60 M HN 0.820 nan 8.290 nan 0.000 0.406 61 S N 0.218 115.925 115.700 0.012 0.000 2.365 61 S HA -0.204 4.265 4.470 -0.001 0.000 0.225 61 S C 1.782 176.375 174.600 -0.011 0.000 1.039 61 S CA 1.814 60.019 58.200 0.007 0.000 1.033 61 S CB -0.097 63.109 63.200 0.010 0.000 0.887 61 S HN 0.565 nan 8.310 nan 0.000 0.447 62 E N 0.186 120.378 120.200 -0.014 0.000 2.047 62 E HA -0.119 4.230 4.350 -0.001 0.000 0.191 62 E C 2.130 178.700 176.600 -0.049 0.000 0.987 62 E CA 1.250 57.634 56.400 -0.026 0.000 0.799 62 E CB -0.324 29.367 29.700 -0.014 0.000 0.752 62 E HN 0.429 nan 8.360 nan 0.000 0.449 63 L N 1.403 122.595 121.223 -0.053 0.000 2.012 63 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 63 L C 2.080 178.895 176.870 -0.092 0.000 1.073 63 L CA 1.558 56.348 54.840 -0.082 0.000 0.748 63 L CB -0.349 41.662 42.059 -0.080 0.000 0.891 63 L HN 0.121 nan 8.230 nan 0.000 0.431 64 I N -0.032 120.514 120.570 -0.040 0.000 2.208 64 I HA -0.359 3.810 4.170 -0.001 0.000 0.245 64 I C 2.854 178.865 176.117 -0.177 0.000 1.097 64 I CA 1.843 63.132 61.300 -0.017 0.000 1.363 64 I CB -0.769 37.278 38.000 0.078 0.000 1.051 64 I HN 0.384 nan 8.210 nan 0.000 0.413 65 K N 0.767 121.087 120.400 -0.133 0.000 2.097 65 K HA -0.146 4.173 4.320 -0.001 0.000 0.206 65 K C 1.819 178.309 176.600 -0.185 0.000 1.049 65 K CA 1.518 57.710 56.287 -0.157 0.000 0.933 65 K CB -0.954 31.489 32.500 -0.095 0.000 0.717 65 K HN 0.202 nan 8.250 nan 0.000 0.442 66 I N 1.169 121.648 120.570 -0.151 0.000 2.179 66 I HA -0.186 3.983 4.170 -0.001 0.000 0.242 66 I C 2.381 178.386 176.117 -0.186 0.000 1.088 66 I CA 1.064 62.286 61.300 -0.130 0.000 1.357 66 I CB -0.788 37.162 38.000 -0.083 0.000 1.051 66 I HN 0.198 nan 8.210 nan 0.000 0.409 67 I N 0.566 120.971 120.570 -0.274 0.000 2.286 67 I HA -0.235 3.934 4.170 -0.001 0.000 0.248 67 I C 2.646 178.433 176.117 -0.550 0.000 1.115 67 I CA 1.233 62.313 61.300 -0.366 0.000 1.392 67 I CB -1.246 36.548 38.000 -0.344 0.000 1.065 67 I HN 0.269 nan 8.210 nan 0.000 0.418 68 R N 0.555 120.630 120.500 -0.707 0.000 2.091 68 R HA -0.195 4.144 4.340 -0.001 0.000 0.238 68 R C 2.694 178.768 176.300 -0.378 0.000 1.136 68 R CA 2.153 57.829 56.100 -0.707 0.000 0.959 68 R CB -0.410 29.539 30.300 -0.586 0.000 0.856 68 R HN 0.432 nan 8.270 nan 0.000 0.437 69 R N 1.265 121.606 120.500 -0.265 0.000 2.073 69 R HA -0.068 4.272 4.340 -0.001 0.000 0.234 69 R C 2.112 178.333 176.300 -0.131 0.000 1.134 69 R CA 1.399 57.402 56.100 -0.162 0.000 0.952 69 R CB -1.054 29.177 30.300 -0.116 0.000 0.850 69 R HN 0.119 nan 8.270 nan 0.000 0.433 70 R N 0.461 120.887 120.500 -0.123 0.000 2.091 70 R HA 0.018 4.357 4.340 -0.001 0.000 0.238 70 R C 2.296 178.547 176.300 -0.082 0.000 1.136 70 R CA 1.506 57.568 56.100 -0.063 0.000 0.959 70 R CB -0.707 29.595 30.300 0.003 0.000 0.856 70 R HN 0.502 nan 8.270 nan 0.000 0.437 71 L N 0.974 122.100 121.223 -0.161 0.000 2.610 71 L HA -0.004 4.335 4.340 -0.001 0.000 0.232 71 L C 0.339 177.143 176.870 -0.110 0.000 1.149 71 L CA 0.275 55.028 54.840 -0.146 0.000 0.872 71 L CB -0.336 41.570 42.059 -0.256 0.000 0.992 71 L HN 0.247 nan 8.230 nan 0.000 0.447 72 Q N 0.508 120.240 119.800 -0.113 0.000 2.451 72 Q HA -0.190 4.150 4.340 -0.001 0.000 0.305 72 Q C -0.528 175.419 176.000 -0.088 0.000 1.345 72 Q CA 0.350 56.102 55.803 -0.085 0.000 0.854 72 Q CB -1.605 27.103 28.738 -0.050 0.000 1.162 72 Q HN 0.482 nan 8.270 nan 0.000 0.440 73 L N 0.155 121.299 121.223 -0.132 0.000 2.379 73 L HA 0.394 4.734 4.340 -0.001 0.000 0.269 73 L C 0.873 177.684 176.870 -0.099 0.000 1.084 73 L CA -0.698 54.072 54.840 -0.115 0.000 0.802 73 L CB 0.690 42.647 42.059 -0.170 0.000 1.175 73 L HN 0.193 nan 8.230 nan 0.000 0.448 74 N N 0.761 119.421 118.700 -0.065 0.000 2.524 74 N HA 0.168 4.907 4.740 -0.001 0.000 0.283 74 N C 0.574 176.047 175.510 -0.062 0.000 1.142 74 N CA 0.151 53.169 53.050 -0.053 0.000 0.984 74 N CB 2.027 40.496 38.487 -0.030 0.000 1.155 74 N HN 0.743 nan 8.380 nan 0.000 0.467 75 A N 3.531 126.315 122.820 -0.060 0.000 2.076 75 A HA -0.180 4.140 4.320 -0.001 0.000 0.220 75 A C 1.587 179.146 177.584 -0.042 0.000 1.160 75 A CA 1.370 53.371 52.037 -0.061 0.000 0.653 75 A CB -0.429 18.541 19.000 -0.050 0.000 0.801 75 A HN 0.800 nan 8.150 nan 0.000 0.455 76 N N 0.050 118.733 118.700 -0.028 0.000 2.512 76 N HA -0.023 4.717 4.740 -0.001 0.000 0.183 76 N C 0.226 175.734 175.510 -0.002 0.000 1.073 76 N CA 0.529 53.572 53.050 -0.010 0.000 0.911 76 N CB -0.026 38.459 38.487 -0.003 0.000 0.964 76 N HN 0.655 nan 8.380 nan 0.000 0.447 77 Q N 0.183 119.977 119.800 -0.010 0.000 2.257 77 Q HA 0.528 4.868 4.340 -0.001 0.000 0.255 77 Q C -0.510 175.491 176.000 0.001 0.000 0.920 77 Q CA -0.692 55.117 55.803 0.010 0.000 0.927 77 Q CB 1.618 30.364 28.738 0.013 0.000 1.229 77 Q HN 0.130 nan 8.270 nan 0.000 0.433 78 A N 3.022 125.857 122.820 0.025 0.000 2.520 78 A HA 0.312 4.632 4.320 -0.001 0.000 0.245 78 A C -0.823 176.726 177.584 -0.059 0.000 1.072 78 A CA 0.390 52.403 52.037 -0.040 0.000 0.761 78 A CB -0.168 18.930 19.000 0.164 0.000 1.004 78 A HN 0.656 nan 8.150 nan 0.000 0.499 79 F N 2.613 122.206 119.950 -0.595 0.000 2.604 79 F HA 0.693 5.220 4.527 -0.001 0.000 0.316 79 F C -1.833 173.491 175.800 -0.794 0.000 1.136 79 F CA -1.095 56.647 58.000 -0.431 0.000 0.989 79 F CB 1.364 40.196 39.000 -0.280 0.000 1.258 79 F HN 0.469 nan 8.300 nan 0.000 0.451 80 F N 6.324 125.830 119.950 -0.741 0.000 2.569 80 F HA 0.607 5.134 4.527 -0.000 0.000 0.312 80 F C -1.435 173.963 175.800 -0.671 0.000 1.109 80 F CA -1.006 56.700 58.000 -0.490 0.000 0.919 80 F CB 1.961 40.824 39.000 -0.229 0.000 1.211 80 F HN 0.340 nan 8.300 nan 0.000 0.446 81 L N 4.375 125.469 121.223 -0.214 0.000 2.294 81 L HA 0.659 4.999 4.340 -0.001 0.000 0.283 81 L C -1.367 175.465 176.870 -0.062 0.000 1.015 81 L CA -0.560 54.202 54.840 -0.130 0.000 0.831 81 L CB 0.861 42.926 42.059 0.010 0.000 1.217 81 L HN 0.455 nan 8.230 nan 0.000 0.420 82 L N 5.604 126.776 121.223 -0.085 0.000 2.317 82 L HA 0.659 4.998 4.340 -0.001 0.000 0.281 82 L C -0.507 176.277 176.870 -0.143 0.000 1.024 82 L CA -0.521 54.240 54.840 -0.131 0.000 0.810 82 L CB 1.949 43.914 42.059 -0.158 0.000 1.240 82 L HN 0.210 nan 8.230 nan 0.000 0.427 83 V N 2.394 122.149 119.914 -0.265 0.000 2.378 83 V HA 0.341 4.460 4.120 -0.001 0.000 0.288 83 V C 0.219 176.130 176.094 -0.306 0.000 1.016 83 V CA -0.786 61.376 62.300 -0.230 0.000 0.840 83 V CB 0.968 32.660 31.823 -0.217 0.000 0.994 83 V HN 0.906 nan 8.190 nan 0.000 0.431 84 N N 3.848 122.506 118.700 -0.071 0.000 2.735 84 N HA -0.230 4.510 4.740 -0.001 0.000 0.248 84 N C 1.069 176.627 175.510 0.080 0.000 1.083 84 N CA 0.524 53.594 53.050 0.034 0.000 0.703 84 N CB -0.780 37.786 38.487 0.131 0.000 1.005 84 N HN 1.395 nan 8.380 nan 0.000 0.550 85 G N -0.190 108.597 108.800 -0.022 0.000 2.179 85 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.260 85 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.260 85 G C -0.201 174.716 174.900 0.028 0.000 0.977 85 G CA 0.753 45.843 45.100 -0.017 0.000 0.641 85 G HN 0.953 nan 8.290 nan 0.000 0.533 86 H N -1.348 117.688 119.070 -0.055 0.000 2.930 86 H HA 0.764 5.320 4.556 -0.001 0.000 0.371 86 H C -0.655 174.656 175.328 -0.028 0.000 1.169 86 H CA -0.228 55.790 56.048 -0.050 0.000 1.157 86 H CB 1.171 30.914 29.762 -0.033 0.000 1.789 86 H HN 0.045 nan 8.280 nan 0.000 0.547 87 S N 2.108 117.814 115.700 0.010 0.000 2.580 87 S HA 0.186 4.656 4.470 -0.001 0.000 0.274 87 S C 0.610 175.249 174.600 0.065 0.000 1.329 87 S CA -0.745 57.456 58.200 0.001 0.000 1.036 87 S CB 0.117 63.350 63.200 0.056 0.000 0.919 87 S HN 0.408 nan 8.310 nan 0.000 0.515 88 M N 3.717 123.336 119.600 0.033 0.000 2.248 88 M HA 0.042 4.521 4.480 -0.001 0.000 0.345 88 M C 1.509 177.871 176.300 0.104 0.000 1.243 88 M CA 0.233 55.585 55.300 0.088 0.000 1.090 88 M CB 0.101 32.731 32.600 0.050 0.000 1.683 88 M HN 0.483 nan 8.290 nan 0.000 0.450 89 V N 1.788 121.773 119.914 0.118 0.000 2.380 89 V HA -0.167 3.953 4.120 -0.001 0.000 0.251 89 V C 1.244 177.374 176.094 0.059 0.000 1.063 89 V CA 1.577 63.924 62.300 0.078 0.000 1.055 89 V CB -0.422 31.436 31.823 0.058 0.000 0.657 89 V HN 0.912 nan 8.190 nan 0.000 0.455 90 S N -1.290 114.444 115.700 0.057 0.000 2.594 90 S HA 0.389 4.859 4.470 -0.001 0.000 0.296 90 S C 0.401 175.028 174.600 0.045 0.000 1.124 90 S CA -0.220 58.008 58.200 0.046 0.000 1.011 90 S CB 2.003 65.226 63.200 0.039 0.000 1.016 90 S HN 0.211 nan 8.310 nan 0.000 0.485 91 V N 3.119 123.058 119.914 0.042 0.000 3.141 91 V HA 0.065 4.185 4.120 -0.001 0.000 0.265 91 V C 1.689 177.801 176.094 0.031 0.000 1.126 91 V CA 1.658 63.981 62.300 0.037 0.000 1.141 91 V CB -0.869 30.977 31.823 0.037 0.000 0.743 91 V HN 0.878 nan 8.190 nan 0.000 0.492 92 S N -0.490 115.229 115.700 0.031 0.000 2.603 92 S HA 0.048 4.518 4.470 -0.001 0.000 0.220 92 S C 0.920 175.539 174.600 0.032 0.000 0.967 92 S CA 0.362 58.579 58.200 0.029 0.000 0.920 92 S CB -1.001 62.215 63.200 0.027 0.000 0.773 92 S HN 0.590 nan 8.310 nan 0.000 0.529 93 T N 5.257 119.832 114.554 0.034 0.000 2.853 93 T HA 0.257 4.607 4.350 -0.001 0.000 0.298 93 T C -2.590 172.131 174.700 0.035 0.000 0.978 93 T CA -0.687 61.436 62.100 0.038 0.000 1.152 93 T CB 0.590 69.485 68.868 0.045 0.000 0.914 93 T HN 0.216 nan 8.240 nan 0.000 0.539 94 P HA 0.179 nan 4.420 nan 0.000 0.271 94 P C 0.985 178.305 177.300 0.033 0.000 1.216 94 P CA -0.519 62.601 63.100 0.034 0.000 0.776 94 P CB 0.496 32.223 31.700 0.045 0.000 0.881 95 I N 3.292 123.867 120.570 0.010 0.000 2.264 95 I HA -0.293 3.877 4.170 -0.001 0.000 0.248 95 I C 1.943 178.096 176.117 0.060 0.000 1.111 95 I CA 2.083 63.393 61.300 0.018 0.000 1.382 95 I CB -0.728 37.252 38.000 -0.032 0.000 1.060 95 I HN 0.364 nan 8.210 nan 0.000 0.418 96 S N -0.357 115.370 115.700 0.044 0.000 2.383 96 S HA -0.249 4.221 4.470 -0.001 0.000 0.229 96 S C 1.876 176.555 174.600 0.131 0.000 1.030 96 S CA 1.566 59.816 58.200 0.083 0.000 1.002 96 S CB -0.817 62.417 63.200 0.056 0.000 0.829 96 S HN 0.658 nan 8.310 nan 0.000 0.467 97 E N 0.723 120.979 120.200 0.094 0.000 2.107 97 E HA -0.020 4.330 4.350 -0.001 0.000 0.191 97 E C 2.196 178.853 176.600 0.095 0.000 0.982 97 E CA 1.071 57.522 56.400 0.086 0.000 0.809 97 E CB -0.290 29.448 29.700 0.064 0.000 0.756 97 E HN 0.425 nan 8.360 nan 0.000 0.459 98 V N 0.943 120.918 119.914 0.101 0.000 2.343 98 V HA -0.279 3.841 4.120 -0.001 0.000 0.247 98 V C 2.097 178.269 176.094 0.131 0.000 1.051 98 V CA 1.804 64.164 62.300 0.101 0.000 1.036 98 V CB -0.614 31.260 31.823 0.085 0.000 0.654 98 V HN 0.296 nan 8.190 nan 0.000 0.451 99 Y N 1.448 121.765 120.300 0.030 0.000 2.165 99 Y HA -0.267 4.283 4.550 -0.001 0.000 0.286 99 Y C 2.575 178.500 175.900 0.041 0.000 1.155 99 Y CA 2.233 60.353 58.100 0.034 0.000 1.164 99 Y CB -0.229 38.242 38.460 0.019 0.000 0.978 99 Y HN 0.344 nan 8.280 nan 0.000 0.513 100 E N -0.137 120.102 120.200 0.064 0.000 2.110 100 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 100 E C 2.101 178.675 176.600 -0.044 0.000 0.988 100 E CA 1.830 58.221 56.400 -0.015 0.000 0.804 100 E CB -0.333 29.401 29.700 0.056 0.000 0.745 100 E HN 0.466 nan 8.360 nan 0.000 0.458 101 S N -1.447 114.252 115.700 -0.001 0.000 2.511 101 S HA 0.162 4.631 4.470 -0.001 0.000 0.214 101 S C 1.134 175.746 174.600 0.021 0.000 0.997 101 S CA -0.179 58.027 58.200 0.011 0.000 0.908 101 S CB 0.241 63.464 63.200 0.038 0.000 0.803 101 S HN 0.111 nan 8.310 nan 0.000 0.504 102 E N 1.546 121.756 120.200 0.017 0.000 2.572 102 E HA 0.147 4.497 4.350 -0.001 0.000 0.220 102 E C 0.415 177.036 176.600 0.035 0.000 0.945 102 E CA -0.122 56.307 56.400 0.049 0.000 1.070 102 E CB 0.436 30.182 29.700 0.077 0.000 1.090 102 E HN 0.748 nan 8.360 nan 0.000 0.506 103 R N 1.863 122.318 120.500 -0.074 0.000 2.698 103 R HA 0.077 4.416 4.340 -0.001 0.000 0.266 103 R C 0.280 176.607 176.300 0.044 0.000 1.026 103 R CA 0.058 56.103 56.100 -0.091 0.000 1.102 103 R CB 0.639 30.596 30.300 -0.572 0.000 0.978 103 R HN -0.213 nan 8.270 nan 0.000 0.436 104 D N 1.290 121.817 120.400 0.213 0.000 2.360 104 D HA -0.044 4.595 4.640 -0.001 0.000 0.242 104 D C 0.437 176.870 176.300 0.222 0.000 1.184 104 D CA -0.063 54.101 54.000 0.274 0.000 0.930 104 D CB 0.845 41.959 40.800 0.524 0.000 1.161 104 D HN 0.702 nan 8.370 nan 0.000 0.447 105 E N 0.005 120.350 120.200 0.242 0.000 2.204 105 E HA -0.206 4.144 4.350 -0.001 0.000 0.195 105 E C 1.139 177.954 176.600 0.359 0.000 0.990 105 E CA 1.025 57.588 56.400 0.272 0.000 0.821 105 E CB 0.046 29.909 29.700 0.272 0.000 0.750 105 E HN 0.476 nan 8.360 nan 0.000 0.477 106 D N -0.726 119.933 120.400 0.433 0.000 2.363 106 D HA -0.033 4.607 4.640 -0.001 0.000 0.220 106 D C 1.383 177.730 176.300 0.078 0.000 0.994 106 D CA 0.980 55.078 54.000 0.165 0.000 0.890 106 D CB 0.216 41.179 40.800 0.272 0.000 0.906 106 D HN 0.237 nan 8.370 nan 0.000 0.530 107 G N -1.055 107.823 108.800 0.130 0.000 2.238 107 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.217 107 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.217 107 G C 0.074 175.018 174.900 0.073 0.000 0.996 107 G CA -0.186 44.928 45.100 0.023 0.000 0.632 107 G HN 0.311 nan 8.290 nan 0.000 0.503 108 F N 0.228 120.306 119.950 0.214 0.000 2.370 108 F HA 0.699 5.225 4.527 -0.001 0.000 0.324 108 F C 0.533 176.393 175.800 0.099 0.000 1.116 108 F CA -0.863 57.188 58.000 0.084 0.000 1.123 108 F CB 1.304 40.165 39.000 -0.232 0.000 1.238 108 F HN 0.106 nan 8.300 nan 0.000 0.536 109 L N 3.402 124.792 121.223 0.277 0.000 2.287 109 L HA 0.418 4.758 4.340 -0.001 0.000 0.287 109 L C -1.572 175.311 176.870 0.022 0.000 1.022 109 L CA -0.621 54.356 54.840 0.228 0.000 0.814 109 L CB -0.020 42.224 42.059 0.309 0.000 1.217 109 L HN 0.346 nan 8.230 nan 0.000 0.420 110 Y N 5.662 126.045 120.300 0.139 0.000 2.361 110 Y HA 0.734 5.284 4.550 -0.001 0.000 0.332 110 Y C 0.182 176.105 175.900 0.037 0.000 1.101 110 Y CA -0.427 57.722 58.100 0.080 0.000 1.137 110 Y CB 1.738 40.252 38.460 0.090 0.000 1.207 110 Y HN 0.503 nan 8.280 nan 0.000 0.463 111 M N 3.524 123.217 119.600 0.156 0.000 2.470 111 M HA 0.646 5.126 4.480 -0.001 0.000 0.285 111 M C -1.496 174.851 176.300 0.079 0.000 1.213 111 M CA -1.133 54.214 55.300 0.079 0.000 0.901 111 M CB 2.723 35.343 32.600 0.033 0.000 1.718 111 M HN 0.396 nan 8.290 nan 0.000 0.469 112 V N -0.456 119.480 119.914 0.036 0.000 2.876 112 V HA 0.793 4.913 4.120 -0.001 0.000 0.312 112 V C -1.596 174.494 176.094 -0.006 0.000 1.085 112 V CA -0.743 61.555 62.300 -0.003 0.000 0.945 112 V CB 1.703 33.546 31.823 0.033 0.000 1.017 112 V HN 0.833 nan 8.190 nan 0.000 0.428 113 Y N 1.536 121.830 120.300 -0.010 0.000 2.468 113 Y HA 1.024 5.573 4.550 -0.001 0.000 0.342 113 Y C -0.199 175.664 175.900 -0.062 0.000 1.021 113 Y CA -0.852 57.144 58.100 -0.174 0.000 1.079 113 Y CB 1.662 39.996 38.460 -0.209 0.000 1.226 113 Y HN 1.208 nan 8.280 nan 0.000 0.460 114 A N 1.381 124.250 122.820 0.082 0.000 2.609 114 A HA 0.778 5.097 4.320 -0.001 0.000 0.291 114 A C -0.447 177.269 177.584 0.220 0.000 1.096 114 A CA -0.188 51.951 52.037 0.169 0.000 0.684 114 A CB 0.981 20.046 19.000 0.108 0.000 1.282 114 A HN 1.185 nan 8.150 nan 0.000 0.412 115 S N -0.045 115.807 115.700 0.254 0.000 4.311 115 S HA 0.648 5.118 4.470 -0.001 0.000 0.200 115 S C 0.001 174.777 174.600 0.295 0.000 1.007 115 S CA -0.318 58.071 58.200 0.315 0.000 1.754 115 S CB 0.084 63.419 63.200 0.224 0.000 0.728 115 S HN 0.778 nan 8.310 nan 0.000 0.760 116 Q N 0.339 120.266 119.800 0.213 0.000 2.389 116 Q HA 0.439 4.778 4.340 -0.001 0.000 0.277 116 Q C -1.403 174.656 176.000 0.097 0.000 1.082 116 Q CA -0.539 55.356 55.803 0.153 0.000 0.810 116 Q CB 2.509 31.363 28.738 0.193 0.000 1.374 116 Q HN 0.722 nan 8.270 nan 0.000 0.422 117 E N 1.205 121.437 120.200 0.052 0.000 2.398 117 E HA 0.101 4.450 4.350 -0.001 0.000 0.263 117 E C -0.709 175.801 176.600 -0.151 0.000 1.046 117 E CA 0.095 56.430 56.400 -0.108 0.000 0.908 117 E CB 0.780 30.348 29.700 -0.220 0.000 0.963 117 E HN 0.609 nan 8.360 nan 0.000 0.431 118 T N 0.369 114.742 114.554 -0.301 0.000 2.945 118 T HA 0.624 4.974 4.350 -0.001 0.000 0.286 118 T C -0.598 173.814 174.700 -0.479 0.000 1.025 118 T CA -0.757 61.252 62.100 -0.151 0.000 1.039 118 T CB 0.652 69.499 68.868 -0.036 0.000 1.068 118 T HN 0.304 nan 8.240 nan 0.000 0.497 119 F N -0.703 119.260 119.950 0.021 0.000 2.599 119 F HA 0.800 5.327 4.527 0.000 0.000 0.311 119 F C 0.599 176.408 175.800 0.015 0.000 1.076 119 F CA -0.766 57.244 58.000 0.016 0.000 0.937 119 F CB 2.378 41.386 39.000 0.014 0.000 1.282 119 F HN 1.101 nan 8.300 nan 0.000 0.460 120 G N 0.000 108.909 108.800 0.182 0.000 5.446 120 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 120 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 120 G CA 0.000 45.165 45.100 0.108 0.000 0.502 120 G HN 0.000 nan 8.290 nan 0.000 0.925