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 2qs7_1_A DATA FIRST_RESID 6 DATA SEQUENCE KKKLSIIVFS GTIDKLXPVG ILTSGAAASG YEVNLFFTFW GLQAITKRSL DATA SEQUENCE NSQQPPQIDK NYEQXGPIXX QKXQEXKYPX WHQLVQQAKE IGEVKVFACS DATA SEQUENCE TTXEFFGIKR EDLAEFVDDV VGVATFLDRA EGGTTLFI 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.528 176.600 -0.121 0.000 0.988 6 K CA 0.000 56.235 56.287 -0.086 0.000 0.838 6 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 7 K N 2.765 123.014 120.400 -0.252 0.000 2.414 7 K HA 0.040 4.359 4.320 -0.002 0.000 0.272 7 K C -0.365 176.129 176.600 -0.177 0.000 0.993 7 K CA 0.347 56.406 56.287 -0.380 0.000 0.964 7 K CB 0.748 32.627 32.500 -1.036 0.000 0.925 7 K HN 0.393 nan 8.250 nan 0.000 0.487 8 K N 2.437 122.864 120.400 0.046 0.000 2.468 8 K HA 0.380 4.699 4.320 -0.002 0.000 0.252 8 K C -1.942 174.843 176.600 0.308 0.000 0.932 8 K CA -0.831 55.577 56.287 0.200 0.000 0.794 8 K CB 1.131 33.694 32.500 0.105 0.000 1.241 8 K HN 0.325 nan 8.250 nan 0.000 0.428 9 L N 2.215 123.616 121.223 0.296 0.000 2.381 9 L HA 0.557 4.896 4.340 -0.002 0.000 0.274 9 L C -1.597 175.383 176.870 0.184 0.000 0.988 9 L CA 0.102 55.060 54.840 0.198 0.000 0.824 9 L CB 2.166 44.278 42.059 0.089 0.000 1.263 9 L HN 0.605 nan 8.230 nan 0.000 0.410 10 S N 5.819 121.640 115.700 0.201 0.000 2.521 10 S HA 0.773 5.242 4.470 -0.002 0.000 0.295 10 S C -0.714 174.059 174.600 0.289 0.000 1.098 10 S CA -0.441 57.941 58.200 0.303 0.000 0.999 10 S CB 1.376 64.792 63.200 0.359 0.000 1.034 10 S HN 0.509 nan 8.310 nan 0.000 0.483 11 I N 2.758 123.508 120.570 0.301 0.000 2.533 11 I HA 0.427 4.595 4.170 -0.002 0.000 0.290 11 I C -0.954 175.249 176.117 0.143 0.000 1.056 11 I CA -0.648 60.748 61.300 0.159 0.000 1.057 11 I CB 1.778 39.792 38.000 0.023 0.000 1.240 11 I HN 0.484 nan 8.210 nan 0.000 0.423 12 I N 6.463 127.032 120.570 -0.002 0.000 2.301 12 I HA 0.161 4.330 4.170 -0.002 0.000 0.292 12 I C -0.126 175.776 176.117 -0.358 0.000 1.046 12 I CA -0.557 60.632 61.300 -0.185 0.000 1.282 12 I CB 1.102 38.900 38.000 -0.335 0.000 1.409 12 I HN 0.238 nan 8.210 nan 0.000 0.484 13 V N 7.525 127.223 119.914 -0.361 0.000 2.267 13 V HA 0.010 4.129 4.120 -0.002 0.000 0.254 13 V C 0.650 176.606 176.094 -0.229 0.000 1.144 13 V CA -0.009 62.044 62.300 -0.412 0.000 0.992 13 V CB 0.016 31.346 31.823 -0.822 0.000 1.199 13 V HN 0.693 nan 8.190 nan 0.000 0.493 14 F N 2.935 122.627 119.950 -0.429 0.000 2.262 14 F HA 0.141 4.667 4.527 -0.002 0.000 0.292 14 F C 1.589 177.413 175.800 0.040 0.000 1.081 14 F CA 0.472 58.326 58.000 -0.243 0.000 1.355 14 F CB 0.487 39.159 39.000 -0.547 0.000 1.069 14 F HN 0.387 nan 8.300 nan 0.000 0.506 15 S N -0.078 115.679 115.700 0.095 0.000 2.603 15 S HA 0.446 4.915 4.470 -0.002 0.000 0.268 15 S C 0.878 175.496 174.600 0.031 0.000 1.317 15 S CA -0.031 58.241 58.200 0.121 0.000 1.012 15 S CB 1.071 64.358 63.200 0.143 0.000 0.926 15 S HN 0.418 nan 8.310 nan 0.000 0.539 16 G N 0.657 109.480 108.800 0.039 0.000 3.528 16 G HA2 0.232 4.191 3.960 -0.002 0.000 0.266 16 G HA3 0.232 4.191 3.960 -0.002 0.000 0.266 16 G C 0.271 175.135 174.900 -0.060 0.000 1.004 16 G CA -0.294 44.804 45.100 -0.003 0.000 0.853 16 G HN 0.727 nan 8.290 nan 0.000 0.501 17 T N -1.362 113.155 114.554 -0.062 0.000 2.913 17 T HA 0.378 4.727 4.350 -0.002 0.000 0.287 17 T C 1.420 176.079 174.700 -0.069 0.000 1.008 17 T CA -0.597 61.472 62.100 -0.051 0.000 1.067 17 T CB 2.200 71.054 68.868 -0.022 0.000 0.996 17 T HN -0.112 nan 8.240 nan 0.000 0.513 18 I N 1.588 122.138 120.570 -0.032 0.000 2.286 18 I HA -0.146 4.023 4.170 -0.002 0.000 0.248 18 I C 2.117 178.213 176.117 -0.035 0.000 1.115 18 I CA 1.574 62.861 61.300 -0.022 0.000 1.392 18 I CB -0.528 37.501 38.000 0.049 0.000 1.065 18 I HN 0.880 nan 8.210 nan 0.000 0.418 19 D N -0.049 120.336 120.400 -0.025 0.000 2.264 19 D HA -0.210 4.429 4.640 -0.002 0.000 0.208 19 D C 1.657 177.923 176.300 -0.057 0.000 0.966 19 D CA 1.006 54.982 54.000 -0.041 0.000 0.864 19 D CB -0.316 40.456 40.800 -0.047 0.000 0.933 19 D HN 0.416 nan 8.370 nan 0.000 0.499 20 K N -0.132 120.232 120.400 -0.060 0.000 2.308 20 K HA 0.186 4.504 4.320 -0.002 0.000 0.197 20 K C 1.335 177.858 176.600 -0.129 0.000 1.049 20 K CA -0.161 56.085 56.287 -0.068 0.000 0.991 20 K CB 0.718 33.199 32.500 -0.031 0.000 0.836 20 K HN 0.143 nan 8.250 nan 0.000 0.500 24 V N 0.927 120.856 119.914 0.026 0.000 2.287 24 V HA -0.150 3.969 4.120 -0.002 0.000 0.248 24 V C 2.372 178.559 176.094 0.155 0.000 1.053 24 V CA 2.749 65.080 62.300 0.050 0.000 1.027 24 V CB -1.269 30.552 31.823 -0.003 0.000 0.646 24 V HN 0.436 nan 8.190 nan 0.000 0.447 25 G N -0.408 108.543 108.800 0.251 0.000 2.418 25 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.217 25 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.217 25 G C 1.574 176.584 174.900 0.183 0.000 1.158 25 G CA 1.084 46.359 45.100 0.291 0.000 0.771 25 G HN 0.501 nan 8.290 nan 0.000 0.545 26 I N 0.075 120.740 120.570 0.158 0.000 2.286 26 I HA -0.052 4.117 4.170 -0.002 0.000 0.245 26 I C 2.691 178.850 176.117 0.069 0.000 1.104 26 I CA 0.445 61.822 61.300 0.128 0.000 1.397 26 I CB -0.170 37.900 38.000 0.116 0.000 1.072 26 I HN 0.110 nan 8.210 nan 0.000 0.417 27 L N 0.050 121.300 121.223 0.045 0.000 2.017 27 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 27 L C 2.650 179.516 176.870 -0.006 0.000 1.073 27 L CA 1.673 56.512 54.840 -0.002 0.000 0.745 27 L CB -0.789 41.264 42.059 -0.010 0.000 0.894 27 L HN 0.240 nan 8.230 nan 0.000 0.432 28 T N -1.621 112.958 114.554 0.042 0.000 2.708 28 T HA -0.221 4.128 4.350 -0.002 0.000 0.266 28 T C 2.143 176.869 174.700 0.043 0.000 1.037 28 T CA 1.734 63.864 62.100 0.050 0.000 1.146 28 T CB -0.198 68.731 68.868 0.101 0.000 0.865 28 T HN 0.258 nan 8.240 nan 0.000 0.435 29 S N 0.352 116.086 115.700 0.057 0.000 2.356 29 S HA -0.036 4.433 4.470 -0.002 0.000 0.223 29 S C 2.371 176.989 174.600 0.030 0.000 1.032 29 S CA 1.622 59.850 58.200 0.046 0.000 1.005 29 S CB -0.847 62.384 63.200 0.052 0.000 0.867 29 S HN 0.593 nan 8.310 nan 0.000 0.449 30 G N 0.639 109.451 108.800 0.019 0.000 2.404 30 G HA2 -0.000 3.959 3.960 -0.002 0.000 0.215 30 G HA3 -0.000 3.959 3.960 -0.002 0.000 0.215 30 G C 1.658 176.543 174.900 -0.026 0.000 1.174 30 G CA 0.921 46.023 45.100 0.002 0.000 0.780 30 G HN 0.656 nan 8.290 nan 0.000 0.537 31 A N 1.234 123.996 122.820 -0.096 0.000 1.877 31 A HA 0.280 4.598 4.320 -0.002 0.000 0.216 31 A C 2.831 180.455 177.584 0.067 0.000 1.186 31 A CA 2.281 54.200 52.037 -0.198 0.000 0.620 31 A CB -0.869 17.904 19.000 -0.379 0.000 0.822 31 A HN 0.786 nan 8.150 nan 0.000 0.443 32 A N -0.094 122.765 122.820 0.065 0.000 1.908 32 A HA 0.127 4.446 4.320 -0.002 0.000 0.218 32 A C 2.481 180.120 177.584 0.093 0.000 1.181 32 A CA 2.174 54.267 52.037 0.095 0.000 0.627 32 A CB -1.023 18.015 19.000 0.063 0.000 0.818 32 A HN 1.122 nan 8.150 nan 0.000 0.445 33 A N -1.272 121.590 122.820 0.070 0.000 2.019 33 A HA -0.026 4.292 4.320 -0.002 0.000 0.219 33 A C 2.289 179.924 177.584 0.085 0.000 1.164 33 A CA 1.830 53.904 52.037 0.062 0.000 0.644 33 A CB -0.610 18.416 19.000 0.043 0.000 0.805 33 A HN 0.477 nan 8.150 nan 0.000 0.449 34 S N -1.845 113.934 115.700 0.132 0.000 2.593 34 S HA 0.336 4.805 4.470 -0.002 0.000 0.217 34 S C 1.283 176.000 174.600 0.195 0.000 0.966 34 S CA 1.142 59.451 58.200 0.183 0.000 0.914 34 S CB -0.355 63.004 63.200 0.264 0.000 0.776 34 S HN 1.680 nan 8.310 nan 0.000 0.523 35 G N -0.017 108.882 108.800 0.166 0.000 2.157 35 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.239 35 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.239 35 G C -0.123 174.832 174.900 0.093 0.000 0.982 35 G CA -0.033 45.125 45.100 0.095 0.000 0.650 35 G HN 0.487 nan 8.290 nan 0.000 0.527 36 Y N 0.981 121.297 120.300 0.027 0.000 2.326 36 Y HA 0.464 5.013 4.550 -0.001 0.000 0.333 36 Y C 0.970 176.890 175.900 0.033 0.000 1.240 36 Y CA -0.208 57.911 58.100 0.032 0.000 1.365 36 Y CB 0.706 39.188 38.460 0.038 0.000 1.289 36 Y HN 0.277 nan 8.280 nan 0.000 0.548 37 E N 1.978 122.286 120.200 0.180 0.000 2.259 37 E HA 0.456 4.805 4.350 -0.002 0.000 0.281 37 E C -1.659 175.045 176.600 0.172 0.000 1.027 37 E CA -0.388 56.092 56.400 0.134 0.000 0.838 37 E CB 0.738 30.493 29.700 0.093 0.000 1.066 37 E HN 0.422 nan 8.360 nan 0.000 0.401 38 V N 5.154 125.146 119.914 0.129 0.000 2.540 38 V HA 0.346 4.464 4.120 -0.002 0.000 0.302 38 V C -0.487 175.664 176.094 0.096 0.000 1.035 38 V CA -1.040 61.332 62.300 0.119 0.000 0.873 38 V CB 1.823 33.696 31.823 0.083 0.000 0.992 38 V HN 0.682 nan 8.190 nan 0.000 0.428 39 N N 5.067 123.849 118.700 0.137 0.000 2.372 39 N HA 0.635 5.374 4.740 -0.002 0.000 0.285 39 N C -1.239 174.305 175.510 0.056 0.000 1.008 39 N CA -0.392 52.726 53.050 0.114 0.000 0.880 39 N CB 2.724 41.380 38.487 0.282 0.000 1.239 39 N HN 0.495 nan 8.380 nan 0.000 0.484 40 L N 2.103 123.260 121.223 -0.110 0.000 2.322 40 L HA 0.570 4.909 4.340 -0.002 0.000 0.281 40 L C -0.866 175.869 176.870 -0.225 0.000 1.014 40 L CA -0.760 54.013 54.840 -0.111 0.000 0.815 40 L CB 1.030 43.049 42.059 -0.066 0.000 1.247 40 L HN 0.363 nan 8.230 nan 0.000 0.421 41 F N 2.559 122.526 119.950 0.029 0.000 2.382 41 F HA 0.423 4.949 4.527 -0.002 0.000 0.361 41 F C -0.298 175.455 175.800 -0.078 0.000 1.109 41 F CA -0.401 57.668 58.000 0.115 0.000 1.031 41 F CB 0.939 39.998 39.000 0.098 0.000 1.234 41 F HN 0.173 nan 8.300 nan 0.000 0.445 42 F N 1.712 121.768 119.950 0.177 0.000 2.424 42 F HA 0.507 5.033 4.527 -0.002 0.000 0.356 42 F C 0.629 176.486 175.800 0.096 0.000 1.110 42 F CA -0.272 57.793 58.000 0.108 0.000 1.161 42 F CB 1.460 40.517 39.000 0.095 0.000 1.115 42 F HN 0.298 nan 8.300 nan 0.000 0.507 43 T N 2.975 117.648 114.554 0.198 0.000 2.896 43 T HA 0.570 4.919 4.350 -0.002 0.000 0.297 43 T C 0.180 174.948 174.700 0.113 0.000 1.108 43 T CA -0.290 61.907 62.100 0.160 0.000 1.004 43 T CB 0.437 69.446 68.868 0.235 0.000 1.159 43 T HN 0.438 nan 8.240 nan 0.000 0.499 44 F N 0.050 119.918 119.950 -0.136 0.000 2.797 44 F HA -0.345 4.181 4.527 -0.002 0.000 0.230 44 F C 1.548 177.007 175.800 -0.568 0.000 1.480 44 F CA 2.502 60.222 58.000 -0.467 0.000 1.923 44 F CB -1.054 37.398 39.000 -0.914 0.000 0.481 44 F HN 0.786 nan 8.300 nan 0.000 0.259 45 W N 0.093 121.293 121.300 -0.167 0.000 2.425 45 W HA 0.127 4.786 4.660 -0.002 0.000 0.277 45 W C 2.301 178.739 176.519 -0.135 0.000 1.231 45 W CA 0.682 57.888 57.345 -0.232 0.000 1.248 45 W CB -1.042 28.240 29.460 -0.296 0.000 1.117 45 W HN 0.465 nan 8.180 nan 0.000 0.568 46 G N 0.700 109.551 108.800 0.085 0.000 2.422 46 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.218 46 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.218 46 G C 1.395 176.490 174.900 0.326 0.000 1.140 46 G CA 0.797 46.020 45.100 0.205 0.000 0.775 46 G HN 0.168 nan 8.290 nan 0.000 0.545 47 L N 0.235 121.574 121.223 0.195 0.000 2.093 47 L HA 0.090 4.429 4.340 -0.002 0.000 0.208 47 L C 2.745 179.649 176.870 0.056 0.000 1.085 47 L CA 1.878 56.806 54.840 0.146 0.000 0.755 47 L CB -0.586 41.523 42.059 0.083 0.000 0.904 47 L HN 0.222 nan 8.230 nan 0.000 0.435 48 Q N -0.341 119.461 119.800 0.003 0.000 2.096 48 Q HA -0.155 4.184 4.340 -0.002 0.000 0.204 48 Q C 2.176 178.202 176.000 0.044 0.000 0.982 48 Q CA 2.068 57.858 55.803 -0.022 0.000 0.850 48 Q CB -0.405 28.310 28.738 -0.038 0.000 0.901 48 Q HN 0.627 nan 8.270 nan 0.000 0.422 49 A N 0.204 123.085 122.820 0.102 0.000 2.070 49 A HA -0.083 4.236 4.320 -0.002 0.000 0.220 49 A C 1.684 179.402 177.584 0.223 0.000 1.159 49 A CA 1.312 53.453 52.037 0.174 0.000 0.656 49 A CB -0.778 18.323 19.000 0.168 0.000 0.800 49 A HN 0.595 nan 8.150 nan 0.000 0.453 50 I N -2.129 118.503 120.570 0.104 0.000 3.904 50 I HA 0.177 4.346 4.170 -0.002 0.000 0.333 50 I C 0.524 176.624 176.117 -0.028 0.000 1.361 50 I CA 0.073 61.384 61.300 0.019 0.000 1.116 50 I CB -0.410 37.498 38.000 -0.153 0.000 1.028 50 I HN 0.107 nan 8.210 nan 0.000 0.398 51 T N -1.836 112.710 114.554 -0.013 0.000 2.913 51 T HA 0.297 4.646 4.350 -0.002 0.000 0.297 51 T C 0.830 175.491 174.700 -0.063 0.000 1.029 51 T CA -0.531 61.552 62.100 -0.028 0.000 1.104 51 T CB 1.852 70.713 68.868 -0.012 0.000 0.964 51 T HN 0.254 nan 8.240 nan 0.000 0.532 52 K N 1.092 121.447 120.400 -0.076 0.000 2.074 52 K HA -0.145 4.173 4.320 -0.002 0.000 0.209 52 K C 2.639 179.190 176.600 -0.082 0.000 1.048 52 K CA 1.393 57.618 56.287 -0.103 0.000 0.926 52 K CB -0.128 32.321 32.500 -0.085 0.000 0.713 52 K HN 0.553 nan 8.250 nan 0.000 0.444 53 R N 0.174 120.645 120.500 -0.049 0.000 2.091 53 R HA -0.126 4.213 4.340 -0.002 0.000 0.238 53 R C 2.628 178.910 176.300 -0.030 0.000 1.136 53 R CA 1.610 57.690 56.100 -0.033 0.000 0.959 53 R CB -0.359 29.932 30.300 -0.015 0.000 0.856 53 R HN 0.120 nan 8.270 nan 0.000 0.437 54 S N 0.588 116.274 115.700 -0.023 0.000 2.368 54 S HA -0.027 4.441 4.470 -0.002 0.000 0.224 54 S C 1.943 176.536 174.600 -0.013 0.000 1.029 54 S CA 0.810 59.010 58.200 0.001 0.000 0.988 54 S CB -0.065 63.153 63.200 0.030 0.000 0.838 54 S HN 0.198 nan 8.310 nan 0.000 0.462 55 L N 1.491 122.669 121.223 -0.076 0.000 2.083 55 L HA -0.052 4.287 4.340 -0.002 0.000 0.209 55 L C 1.745 178.525 176.870 -0.149 0.000 1.083 55 L CA 0.973 55.706 54.840 -0.178 0.000 0.752 55 L CB -0.473 41.366 42.059 -0.367 0.000 0.899 55 L HN 0.301 nan 8.230 nan 0.000 0.433 56 N N -0.886 117.748 118.700 -0.110 0.000 2.412 56 N HA -0.022 4.717 4.740 -0.002 0.000 0.184 56 N C 0.718 176.204 175.510 -0.041 0.000 1.101 56 N CA 0.147 53.149 53.050 -0.081 0.000 0.881 56 N CB 0.113 38.553 38.487 -0.078 0.000 0.969 56 N HN 0.053 nan 8.380 nan 0.000 0.459 57 S N 0.427 116.112 115.700 -0.025 0.000 2.558 57 S HA -0.031 4.438 4.470 -0.002 0.000 0.288 57 S C 1.248 175.849 174.600 0.002 0.000 1.318 57 S CA -0.097 58.100 58.200 -0.007 0.000 1.056 57 S CB 0.853 64.056 63.200 0.005 0.000 0.853 57 S HN 0.176 nan 8.310 nan 0.000 0.505 58 Q N 1.535 121.336 119.800 0.002 0.000 2.424 58 Q HA 0.103 4.442 4.340 -0.002 0.000 0.204 58 Q C 0.863 176.870 176.000 0.013 0.000 0.933 58 Q CA 0.258 56.065 55.803 0.006 0.000 0.929 58 Q CB -0.114 28.625 28.738 0.001 0.000 1.037 58 Q HN 0.829 nan 8.270 nan 0.000 0.511 59 Q N 1.933 121.741 119.800 0.013 0.000 2.337 59 Q HA 0.187 4.526 4.340 -0.002 0.000 0.270 59 Q C -2.159 173.856 176.000 0.025 0.000 1.002 59 Q CA -1.205 54.607 55.803 0.015 0.000 0.888 59 Q CB 0.136 28.880 28.738 0.011 0.000 1.222 59 Q HN 0.504 nan 8.270 nan 0.000 0.400 60 P HA 0.129 nan 4.420 nan 0.000 0.264 60 P C -2.269 175.053 177.300 0.037 0.000 1.193 60 P CA -0.986 62.133 63.100 0.030 0.000 0.763 60 P CB -0.384 31.329 31.700 0.022 0.000 0.810 61 P HA -0.014 nan 4.420 nan 0.000 0.266 61 P C -0.420 176.903 177.300 0.037 0.000 1.186 61 P CA 0.276 63.414 63.100 0.064 0.000 0.767 61 P CB 0.333 32.090 31.700 0.095 0.000 0.820 62 Q N 1.677 121.491 119.800 0.023 0.000 2.303 62 Q HA 0.517 4.856 4.340 -0.002 0.000 0.257 62 Q C -0.247 175.757 176.000 0.006 0.000 0.941 62 Q CA -0.797 55.008 55.803 0.002 0.000 0.931 62 Q CB 0.837 29.560 28.738 -0.026 0.000 1.215 62 Q HN 0.247 nan 8.270 nan 0.000 0.437 63 I N 1.759 122.338 120.570 0.016 0.000 2.612 63 I HA 0.101 4.270 4.170 -0.002 0.000 0.295 63 I C 0.564 176.706 176.117 0.041 0.000 1.011 63 I CA -0.439 60.883 61.300 0.036 0.000 1.326 63 I CB 1.010 39.042 38.000 0.053 0.000 1.427 63 I HN 0.839 nan 8.210 nan 0.000 0.537 64 D N 4.396 124.850 120.400 0.090 0.000 2.487 64 D HA -0.057 4.581 4.640 -0.002 0.000 0.243 64 D C 1.029 177.355 176.300 0.043 0.000 1.154 64 D CA 0.352 54.408 54.000 0.094 0.000 0.876 64 D CB 0.848 41.793 40.800 0.242 0.000 1.161 64 D HN 0.401 nan 8.370 nan 0.000 0.478 65 K N 2.894 123.278 120.400 -0.027 0.000 2.218 65 K HA -0.159 4.160 4.320 -0.002 0.000 0.205 65 K C 1.357 177.885 176.600 -0.120 0.000 1.046 65 K CA 0.765 57.018 56.287 -0.057 0.000 0.933 65 K CB 0.084 32.546 32.500 -0.064 0.000 0.728 65 K HN 0.433 nan 8.250 nan 0.000 0.454 66 N N 0.154 118.712 118.700 -0.237 0.000 2.381 66 N HA -0.130 4.609 4.740 -0.002 0.000 0.182 66 N C 0.317 175.453 175.510 -0.624 0.000 1.025 66 N CA 1.177 53.925 53.050 -0.503 0.000 0.888 66 N CB 0.123 38.120 38.487 -0.816 0.000 0.965 66 N HN 0.344 nan 8.380 nan 0.000 0.438 67 Y N -0.011 120.282 120.300 -0.010 0.000 2.698 67 Y HA 0.332 4.881 4.550 -0.002 0.000 0.261 67 Y C 1.313 177.206 175.900 -0.010 0.000 1.104 67 Y CA -0.664 57.431 58.100 -0.010 0.000 1.145 67 Y CB -0.046 38.408 38.460 -0.009 0.000 1.191 67 Y HN -0.100 nan 8.280 nan 0.000 0.564 68 E N 1.168 121.406 120.200 0.062 0.000 2.049 68 E HA -0.258 4.091 4.350 -0.002 0.000 0.198 68 E C 1.844 178.470 176.600 0.043 0.000 1.007 68 E CA 1.441 57.866 56.400 0.042 0.000 0.809 68 E CB -0.002 29.703 29.700 0.008 0.000 0.749 68 E HN 0.653 nan 8.360 nan 0.000 0.450 72 P HA 0.057 nan 4.420 nan 0.000 0.215 72 P C 1.361 178.666 177.300 0.008 0.000 1.157 72 P CA 0.493 63.601 63.100 0.013 0.000 0.874 72 P CB 0.077 31.784 31.700 0.012 0.000 0.790 83 Y N 3.181 123.476 120.300 -0.009 0.000 2.442 83 Y HA 0.136 4.685 4.550 -0.002 0.000 0.330 83 Y C -1.487 174.400 175.900 -0.022 0.000 1.129 83 Y CA -1.120 56.974 58.100 -0.010 0.000 1.365 83 Y CB 0.399 38.859 38.460 -0.000 0.000 1.233 83 Y HN 0.165 nan 8.280 nan 0.000 0.529 87 H N 1.377 119.795 119.070 -1.088 0.000 2.462 87 H HA 0.187 4.742 4.556 -0.002 0.000 0.292 87 H C 1.865 176.966 175.328 -0.378 0.000 1.049 87 H CA 2.192 57.639 56.048 -1.003 0.000 1.334 87 H CB -0.761 28.128 29.762 -1.455 0.000 1.404 87 H HN 0.247 nan 8.280 nan 0.000 0.544 88 Q N 0.563 120.038 119.800 -0.540 0.000 2.119 88 Q HA -0.021 4.318 4.340 -0.002 0.000 0.201 88 Q C 2.255 178.188 176.000 -0.111 0.000 0.972 88 Q CA 1.288 56.942 55.803 -0.249 0.000 0.847 88 Q CB 0.011 28.573 28.738 -0.294 0.000 0.903 88 Q HN 0.493 nan 8.270 nan 0.000 0.433 89 L N -0.074 121.098 121.223 -0.085 0.000 2.083 89 L HA -0.181 4.157 4.340 -0.002 0.000 0.209 89 L C 2.310 179.224 176.870 0.074 0.000 1.083 89 L CA 0.755 55.599 54.840 0.007 0.000 0.752 89 L CB -0.435 41.665 42.059 0.067 0.000 0.899 89 L HN 0.101 nan 8.230 nan 0.000 0.433 90 V N -0.570 119.429 119.914 0.143 0.000 2.307 90 V HA -0.281 3.838 4.120 -0.002 0.000 0.245 90 V C 2.425 178.620 176.094 0.169 0.000 1.045 90 V CA 1.809 64.232 62.300 0.205 0.000 1.024 90 V CB -0.483 31.558 31.823 0.364 0.000 0.651 90 V HN 0.427 nan 8.190 nan 0.000 0.449 91 Q N 0.725 120.639 119.800 0.192 0.000 2.084 91 Q HA -0.207 4.132 4.340 -0.002 0.000 0.202 91 Q C 2.220 178.261 176.000 0.068 0.000 0.978 91 Q CA 2.748 58.649 55.803 0.163 0.000 0.844 91 Q CB -0.665 28.134 28.738 0.102 0.000 0.898 91 Q HN 0.701 nan 8.270 nan 0.000 0.426 92 Q N -0.253 119.566 119.800 0.032 0.000 2.124 92 Q HA 0.045 4.384 4.340 -0.002 0.000 0.202 92 Q C 2.227 178.239 176.000 0.020 0.000 0.977 92 Q CA 1.995 57.803 55.803 0.009 0.000 0.850 92 Q CB -1.187 27.541 28.738 -0.017 0.000 0.901 92 Q HN 0.647 nan 8.270 nan 0.000 0.429 93 A N 1.162 124.004 122.820 0.036 0.000 1.902 93 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 93 A C 2.298 179.900 177.584 0.031 0.000 1.181 93 A CA 1.710 53.770 52.037 0.038 0.000 0.623 93 A CB -0.280 18.751 19.000 0.052 0.000 0.818 93 A HN 0.621 nan 8.150 nan 0.000 0.443 94 K N -0.294 120.124 120.400 0.031 0.000 2.097 94 K HA -0.171 4.148 4.320 -0.002 0.000 0.206 94 K C 1.893 178.500 176.600 0.012 0.000 1.049 94 K CA 1.673 57.967 56.287 0.012 0.000 0.933 94 K CB -0.174 32.331 32.500 0.009 0.000 0.717 94 K HN 0.653 nan 8.250 nan 0.000 0.442 95 E N 0.315 120.525 120.200 0.015 0.000 2.107 95 E HA -0.141 4.208 4.350 -0.002 0.000 0.191 95 E C 1.825 178.430 176.600 0.009 0.000 0.982 95 E CA 0.788 57.193 56.400 0.009 0.000 0.809 95 E CB 0.037 29.740 29.700 0.005 0.000 0.756 95 E HN 0.138 nan 8.360 nan 0.000 0.459 96 I N 0.046 120.623 120.570 0.013 0.000 2.400 96 I HA -0.007 4.162 4.170 -0.002 0.000 0.248 96 I C 1.354 177.484 176.117 0.022 0.000 1.109 96 I CA 0.966 62.275 61.300 0.016 0.000 1.425 96 I CB -0.178 37.833 38.000 0.017 0.000 1.094 96 I HN 0.034 nan 8.210 nan 0.000 0.425 97 G N -1.676 107.140 108.800 0.027 0.000 3.247 97 G HA2 0.343 4.302 3.960 -0.002 0.000 0.226 97 G HA3 0.343 4.302 3.960 -0.002 0.000 0.226 97 G C -1.007 173.909 174.900 0.028 0.000 1.220 97 G CA -0.143 44.977 45.100 0.034 0.000 0.875 97 G HN -0.168 nan 8.290 nan 0.000 0.606 98 E N -0.381 119.841 120.200 0.037 0.000 2.103 98 E HA 0.553 4.902 4.350 -0.002 0.000 0.254 98 E C -1.062 175.556 176.600 0.030 0.000 0.940 98 E CA -0.479 55.938 56.400 0.029 0.000 0.771 98 E CB 0.616 30.338 29.700 0.038 0.000 1.153 98 E HN 0.485 nan 8.360 nan 0.000 0.428 99 V N 5.189 125.103 119.914 -0.000 0.000 2.588 99 V HA 0.573 4.691 4.120 -0.002 0.000 0.304 99 V C -0.252 175.783 176.094 -0.098 0.000 1.042 99 V CA -1.041 61.246 62.300 -0.022 0.000 0.877 99 V CB 2.117 33.932 31.823 -0.013 0.000 0.996 99 V HN 0.446 nan 8.190 nan 0.000 0.425 100 K N 3.358 123.670 120.400 -0.146 0.000 2.345 100 K HA 0.693 5.012 4.320 -0.002 0.000 0.255 100 K C -1.232 175.055 176.600 -0.522 0.000 0.934 100 K CA -0.639 55.429 56.287 -0.364 0.000 0.801 100 K CB 2.625 34.920 32.500 -0.341 0.000 1.137 100 K HN 0.407 nan 8.250 nan 0.000 0.424 101 V N 4.458 123.962 119.914 -0.683 0.000 2.384 101 V HA 0.467 4.585 4.120 -0.002 0.000 0.287 101 V C -0.792 174.892 176.094 -0.683 0.000 1.020 101 V CA -0.738 61.239 62.300 -0.538 0.000 0.850 101 V CB 0.482 31.942 31.823 -0.606 0.000 0.987 101 V HN 0.507 nan 8.190 nan 0.000 0.436 102 F N 2.532 122.391 119.950 -0.153 0.000 2.522 102 F HA 0.829 5.355 4.527 -0.002 0.000 0.324 102 F C 0.454 176.319 175.800 0.108 0.000 1.077 102 F CA -0.724 57.230 58.000 -0.078 0.000 0.944 102 F CB 1.939 40.812 39.000 -0.211 0.000 1.175 102 F HN 0.517 nan 8.300 nan 0.000 0.468 103 A N 1.110 124.106 122.820 0.294 0.000 2.330 103 A HA 0.520 4.838 4.320 -0.002 0.000 0.327 103 A C -0.867 176.850 177.584 0.222 0.000 1.155 103 A CA -0.715 51.465 52.037 0.239 0.000 0.803 103 A CB 0.827 19.903 19.000 0.126 0.000 1.208 103 A HN 0.976 nan 8.150 nan 0.000 0.477 104 C N 3.405 122.816 119.300 0.185 0.000 2.624 104 C HA 0.365 4.824 4.460 -0.002 0.000 0.397 104 C C 1.934 176.929 174.990 0.008 0.000 1.331 104 C CA 0.266 59.346 59.018 0.102 0.000 1.716 104 C CB -1.188 26.588 27.740 0.061 0.000 2.452 104 C HN 1.059 nan 8.230 nan 0.000 0.586 105 S N 3.733 119.432 115.700 -0.002 0.000 2.402 105 S HA -0.138 4.331 4.470 -0.002 0.000 0.229 105 S C 1.474 175.981 174.600 -0.155 0.000 1.021 105 S CA 1.837 60.009 58.200 -0.047 0.000 0.974 105 S CB -0.608 62.581 63.200 -0.018 0.000 0.800 105 S HN 0.870 nan 8.310 nan 0.000 0.484 106 T N 2.326 116.737 114.554 -0.238 0.000 2.737 106 T HA 0.006 4.355 4.350 -0.002 0.000 0.265 106 T C 1.161 175.363 174.700 -0.831 0.000 1.038 106 T CA 1.470 63.277 62.100 -0.489 0.000 1.144 106 T CB -0.781 67.801 68.868 -0.477 0.000 0.866 106 T HN 0.521 nan 8.240 nan 0.000 0.434 110 F N 0.493 120.279 119.950 -0.273 0.000 2.171 110 F HA -0.030 4.496 4.527 -0.002 0.000 0.300 110 F C 1.686 177.134 175.800 -0.587 0.000 1.090 110 F CA 1.151 58.848 58.000 -0.504 0.000 1.293 110 F CB -0.346 38.124 39.000 -0.882 0.000 1.013 110 F HN 0.019 nan 8.300 nan 0.000 0.486 111 F N -0.605 119.394 119.950 0.082 0.000 2.653 111 F HA 0.422 4.947 4.527 -0.002 0.000 0.304 111 F C 1.698 177.518 175.800 0.034 0.000 1.092 111 F CA -0.048 57.980 58.000 0.047 0.000 1.279 111 F CB -0.450 38.559 39.000 0.015 0.000 1.044 111 F HN 0.032 nan 8.300 nan 0.000 0.564 112 G N 1.805 110.688 108.800 0.139 0.000 2.305 112 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.287 112 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.287 112 G C 0.119 175.071 174.900 0.087 0.000 1.036 112 G CA 0.008 45.163 45.100 0.092 0.000 0.887 112 G HN 0.372 nan 8.290 nan 0.000 0.505 113 I N -0.279 120.345 120.570 0.091 0.000 2.396 113 I HA 0.388 4.557 4.170 -0.002 0.000 0.292 113 I C 0.707 176.848 176.117 0.039 0.000 0.999 113 I CA -0.446 60.893 61.300 0.066 0.000 1.310 113 I CB 1.282 39.325 38.000 0.072 0.000 1.404 113 I HN 0.005 nan 8.210 nan 0.000 0.496 114 K N 3.712 124.129 120.400 0.029 0.000 2.185 114 K HA 0.388 4.707 4.320 -0.002 0.000 0.240 114 K C 0.648 177.259 176.600 0.018 0.000 0.983 114 K CA -0.905 55.394 56.287 0.021 0.000 0.873 114 K CB 1.683 34.194 32.500 0.017 0.000 1.118 114 K HN 0.289 nan 8.250 nan 0.000 0.441 115 R N 1.807 122.317 120.500 0.016 0.000 2.127 115 R HA -0.182 4.157 4.340 -0.002 0.000 0.238 115 R C 2.053 178.358 176.300 0.009 0.000 1.134 115 R CA 2.490 58.600 56.100 0.016 0.000 0.975 115 R CB -0.768 29.543 30.300 0.018 0.000 0.865 115 R HN 0.848 nan 8.270 nan 0.000 0.447 116 E N 0.683 120.887 120.200 0.006 0.000 2.204 116 E HA -0.152 4.197 4.350 -0.002 0.000 0.195 116 E C 1.367 177.963 176.600 -0.006 0.000 0.990 116 E CA 1.613 58.013 56.400 -0.001 0.000 0.821 116 E CB -0.636 29.063 29.700 -0.001 0.000 0.750 116 E HN 0.559 nan 8.360 nan 0.000 0.477 117 D N -0.566 119.833 120.400 -0.001 0.000 2.347 117 D HA 0.101 4.740 4.640 -0.002 0.000 0.215 117 D C 0.639 176.930 176.300 -0.014 0.000 0.976 117 D CA 0.093 54.089 54.000 -0.006 0.000 0.884 117 D CB 0.025 40.828 40.800 0.006 0.000 0.915 117 D HN 0.395 nan 8.370 nan 0.000 0.526 118 L N 0.783 122.001 121.223 -0.008 0.000 2.399 118 L HA 0.383 4.722 4.340 -0.002 0.000 0.266 118 L C 0.785 177.642 176.870 -0.020 0.000 1.114 118 L CA -0.978 53.858 54.840 -0.007 0.000 0.804 118 L CB 0.934 43.000 42.059 0.012 0.000 1.146 118 L HN -0.126 nan 8.230 nan 0.000 0.451 119 A N 1.648 124.449 122.820 -0.033 0.000 2.507 119 A HA 0.029 4.348 4.320 -0.002 0.000 0.235 119 A C 1.125 178.723 177.584 0.022 0.000 1.070 119 A CA -0.218 51.762 52.037 -0.095 0.000 0.768 119 A CB 0.184 19.007 19.000 -0.296 0.000 1.011 119 A HN 0.842 nan 8.150 nan 0.000 0.502 120 E N 1.205 121.381 120.200 -0.039 0.000 2.204 120 E HA -0.170 4.179 4.350 -0.002 0.000 0.195 120 E C 1.288 177.961 176.600 0.121 0.000 0.990 120 E CA 1.321 57.729 56.400 0.013 0.000 0.821 120 E CB -0.362 29.318 29.700 -0.034 0.000 0.750 120 E HN 0.873 nan 8.360 nan 0.000 0.477 121 F N 0.538 120.418 119.950 -0.116 0.000 2.802 121 F HA 0.114 4.641 4.527 -0.001 0.000 0.300 121 F C 0.563 176.286 175.800 -0.129 0.000 1.168 121 F CA -0.772 57.159 58.000 -0.114 0.000 1.433 121 F CB -1.109 37.823 39.000 -0.113 0.000 1.115 121 F HN -0.371 nan 8.300 nan 0.000 0.582 122 V N 3.168 123.145 119.914 0.105 0.000 2.508 122 V HA 0.007 4.125 4.120 -0.002 0.000 0.281 122 V C 1.003 177.016 176.094 -0.135 0.000 1.041 122 V CA -0.068 62.156 62.300 -0.128 0.000 1.016 122 V CB 0.853 32.656 31.823 -0.033 0.000 0.984 122 V HN 0.209 nan 8.190 nan 0.000 0.478 123 D N 2.222 122.463 120.400 -0.265 0.000 2.183 123 D HA 0.068 4.706 4.640 -0.002 0.000 0.205 123 D C 0.402 176.620 176.300 -0.136 0.000 0.962 123 D CA 1.017 54.872 54.000 -0.241 0.000 0.849 123 D CB 0.558 41.106 40.800 -0.420 0.000 0.978 123 D HN 0.639 nan 8.370 nan 0.000 0.488 124 D N -1.192 119.149 120.400 -0.098 0.000 2.653 124 D HA 0.187 4.825 4.640 -0.002 0.000 0.258 124 D C -1.547 174.871 176.300 0.197 0.000 1.252 124 D CA -0.538 53.523 54.000 0.102 0.000 0.777 124 D CB 2.253 43.203 40.800 0.249 0.000 1.339 124 D HN -0.344 nan 8.370 nan 0.000 0.422 125 V N 1.784 121.801 119.914 0.172 0.000 2.384 125 V HA 0.680 4.799 4.120 -0.002 0.000 0.287 125 V C 0.176 176.368 176.094 0.164 0.000 1.020 125 V CA -0.475 61.919 62.300 0.157 0.000 0.850 125 V CB 1.137 33.013 31.823 0.088 0.000 0.987 125 V HN 0.476 nan 8.190 nan 0.000 0.436 126 V N 2.604 122.626 119.914 0.180 0.000 3.181 126 V HA 1.055 5.173 4.120 -0.002 0.000 0.308 126 V C 0.121 176.277 176.094 0.102 0.000 1.214 126 V CA -0.274 62.104 62.300 0.130 0.000 1.053 126 V CB 1.740 33.631 31.823 0.114 0.000 1.069 126 V HN 0.841 nan 8.190 nan 0.000 0.441 127 G N -0.454 108.383 108.800 0.062 0.000 2.531 127 G HA2 0.505 4.464 3.960 -0.002 0.000 0.313 127 G HA3 0.505 4.464 3.960 -0.002 0.000 0.313 127 G C 0.582 175.511 174.900 0.047 0.000 1.238 127 G CA -0.050 45.073 45.100 0.039 0.000 0.994 127 G HN 1.004 nan 8.290 nan 0.000 0.493 128 V N 0.862 120.796 119.914 0.033 0.000 2.255 128 V HA -0.231 3.888 4.120 -0.002 0.000 0.247 128 V C 3.292 179.439 176.094 0.088 0.000 1.051 128 V CA 2.934 65.266 62.300 0.055 0.000 1.018 128 V CB -0.851 30.997 31.823 0.042 0.000 0.641 128 V HN 0.828 nan 8.190 nan 0.000 0.445 129 A N -0.795 122.047 122.820 0.037 0.000 1.978 129 A HA -0.240 4.079 4.320 -0.002 0.000 0.220 129 A C 2.344 179.902 177.584 -0.044 0.000 1.170 129 A CA 2.508 54.546 52.037 0.002 0.000 0.636 129 A CB -0.931 18.065 19.000 -0.007 0.000 0.810 129 A HN 0.560 nan 8.150 nan 0.000 0.448 130 T N -0.318 114.220 114.554 -0.028 0.000 2.746 130 T HA -0.160 4.189 4.350 -0.002 0.000 0.267 130 T C 1.584 176.213 174.700 -0.118 0.000 1.039 130 T CA 1.526 63.593 62.100 -0.056 0.000 1.142 130 T CB -0.499 68.350 68.868 -0.031 0.000 0.866 130 T HN 0.600 nan 8.240 nan 0.000 0.444 131 F N 2.397 122.156 119.950 -0.319 0.000 2.043 131 F HA -0.177 4.349 4.527 -0.001 0.000 0.297 131 F C 1.815 177.282 175.800 -0.555 0.000 1.118 131 F CA 1.198 58.658 58.000 -0.900 0.000 1.202 131 F CB -0.893 37.486 39.000 -1.034 0.000 0.965 131 F HN -0.022 nan 8.300 nan 0.000 0.482 132 L N 1.010 121.727 121.223 -0.845 0.000 2.042 132 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 132 L C 2.216 178.747 176.870 -0.564 0.000 1.076 132 L CA 1.964 56.232 54.840 -0.953 0.000 0.749 132 L CB -1.391 40.485 42.059 -0.305 0.000 0.893 132 L HN 0.194 nan 8.230 nan 0.000 0.432 133 D N -0.932 119.274 120.400 -0.324 0.000 2.097 133 D HA -0.152 4.486 4.640 -0.002 0.000 0.195 133 D C 2.430 178.625 176.300 -0.174 0.000 0.989 133 D CA 0.963 54.848 54.000 -0.193 0.000 0.827 133 D CB -0.083 40.649 40.800 -0.115 0.000 0.966 133 D HN 0.181 nan 8.370 nan 0.000 0.456 134 R N 0.145 120.547 120.500 -0.164 0.000 2.096 134 R HA -0.022 4.317 4.340 -0.002 0.000 0.235 134 R C 2.042 178.306 176.300 -0.060 0.000 1.127 134 R CA 1.138 57.215 56.100 -0.038 0.000 0.968 134 R CB -0.114 30.273 30.300 0.145 0.000 0.861 134 R HN 0.094 nan 8.270 nan 0.000 0.440 135 A N 0.788 123.452 122.820 -0.259 0.000 2.067 135 A HA -0.082 4.237 4.320 -0.002 0.000 0.217 135 A C 0.790 178.273 177.584 -0.167 0.000 1.156 135 A CA 0.066 51.965 52.037 -0.230 0.000 0.683 135 A CB -0.178 18.495 19.000 -0.544 0.000 0.808 135 A HN 0.321 nan 8.150 nan 0.000 0.455 136 E N -0.537 119.547 120.200 -0.194 0.000 2.558 136 E HA 0.236 4.585 4.350 -0.002 0.000 0.255 136 E C 1.206 177.768 176.600 -0.062 0.000 0.968 136 E CA 0.723 57.047 56.400 -0.126 0.000 0.939 136 E CB -0.065 29.564 29.700 -0.118 0.000 0.921 136 E HN 0.677 nan 8.360 nan 0.000 0.477 137 G N 2.577 111.352 108.800 -0.041 0.000 2.195 137 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.246 137 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.246 137 G C 0.361 175.263 174.900 0.003 0.000 0.984 137 G CA 0.008 45.098 45.100 -0.017 0.000 0.633 137 G HN 0.882 nan 8.290 nan 0.000 0.525 138 G N -1.200 107.608 108.800 0.015 0.000 3.016 138 G HA2 0.634 4.593 3.960 -0.002 0.000 0.270 138 G HA3 0.634 4.593 3.960 -0.002 0.000 0.270 138 G C -0.265 174.677 174.900 0.070 0.000 1.352 138 G CA 0.396 45.529 45.100 0.055 0.000 1.060 138 G HN 0.534 nan 8.290 nan 0.000 0.538 139 T N 0.889 115.511 114.554 0.112 0.000 2.869 139 T HA 0.534 4.883 4.350 -0.002 0.000 0.295 139 T C -0.247 174.520 174.700 0.112 0.000 0.987 139 T CA 0.415 62.579 62.100 0.107 0.000 1.109 139 T CB 0.909 69.853 68.868 0.127 0.000 0.932 139 T HN 0.419 nan 8.240 nan 0.000 0.518 140 T N 4.246 118.865 114.554 0.108 0.000 2.881 140 T HA 0.614 4.963 4.350 -0.002 0.000 0.290 140 T C -0.686 174.105 174.700 0.152 0.000 1.000 140 T CA -0.643 61.549 62.100 0.153 0.000 0.978 140 T CB 0.835 69.804 68.868 0.169 0.000 0.997 140 T HN 0.333 nan 8.240 nan 0.000 0.443 141 L N 2.456 123.777 121.223 0.164 0.000 2.370 141 L HA 0.694 5.033 4.340 -0.002 0.000 0.266 141 L C -1.257 175.711 176.870 0.162 0.000 1.002 141 L CA -1.127 53.796 54.840 0.138 0.000 0.818 141 L CB 2.180 44.290 42.059 0.085 0.000 1.325 141 L HN 0.590 nan 8.230 nan 0.000 0.418 142 F N 3.471 123.424 119.950 0.005 0.000 2.427 142 F HA 0.666 5.192 4.527 -0.002 0.000 0.348 142 F C -0.517 175.275 175.800 -0.013 0.000 1.125 142 F CA -0.363 57.618 58.000 -0.031 0.000 0.989 142 F CB 0.720 39.669 39.000 -0.084 0.000 1.165 142 F HN 0.185 nan 8.300 nan 0.000 0.442 143 I N 0.000 120.422 120.570 -0.246 0.000 2.984 143 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 143 I CA 0.000 61.238 61.300 -0.103 0.000 1.566 143 I CB 0.000 37.944 38.000 -0.093 0.000 1.214 143 I HN 0.000 nan 8.210 nan 0.000 0.494