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 3i8g_1_N DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKFRKAS 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.549 176.600 -0.086 0.000 0.988 11 K CA 0.000 56.236 56.287 -0.086 0.000 0.838 11 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 12 R N 1.332 121.787 120.500 -0.076 0.000 2.663 12 R HA 0.195 4.535 4.340 -0.000 0.000 0.267 12 R C -1.781 174.511 176.300 -0.015 0.000 1.038 12 R CA -0.524 55.553 56.100 -0.040 0.000 0.886 12 R CB 1.674 31.978 30.300 0.007 0.000 1.249 12 R HN 0.120 nan 8.270 nan 0.000 0.463 13 Q N 1.535 121.329 119.800 -0.010 0.000 2.241 13 Q HA 0.693 5.033 4.340 -0.000 0.000 0.262 13 Q C -1.190 174.839 176.000 0.048 0.000 1.014 13 Q CA -1.009 54.812 55.803 0.031 0.000 0.885 13 Q CB 2.441 31.181 28.738 0.004 0.000 1.311 13 Q HN 0.236 nan 8.270 nan 0.000 0.461 14 V N 0.689 120.642 119.914 0.065 0.000 2.653 14 V HA 0.372 4.492 4.120 -0.000 0.000 0.298 14 V C 0.316 176.438 176.094 0.048 0.000 1.097 14 V CA -0.215 62.117 62.300 0.053 0.000 0.908 14 V CB 1.054 32.913 31.823 0.061 0.000 1.024 14 V HN 1.041 nan 8.190 nan 0.000 0.435 15 A N 3.019 125.859 122.820 0.033 0.000 1.898 15 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 15 A C 1.373 178.973 177.584 0.026 0.000 1.181 15 A CA 1.727 53.780 52.037 0.027 0.000 0.620 15 A CB -0.017 18.994 19.000 0.019 0.000 0.819 15 A HN 0.742 nan 8.150 nan 0.000 0.442 16 S N -1.067 114.647 115.700 0.025 0.000 2.433 16 S HA 0.585 5.055 4.470 -0.000 0.000 0.310 16 S C 0.170 174.786 174.600 0.027 0.000 1.097 16 S CA -0.046 58.166 58.200 0.020 0.000 1.103 16 S CB 0.785 63.994 63.200 0.015 0.000 0.992 16 S HN 0.758 nan 8.310 nan 0.000 0.469 17 G N 3.423 112.238 108.800 0.025 0.000 3.183 17 G HA2 0.694 4.654 3.960 -0.000 0.000 0.247 17 G HA3 0.694 4.654 3.960 -0.000 0.000 0.247 17 G C -1.352 173.560 174.900 0.021 0.000 1.211 17 G CA -0.691 44.431 45.100 0.035 0.000 0.835 17 G HN 0.647 nan 8.290 nan 0.000 0.604 18 R N -1.434 119.089 120.500 0.038 0.000 2.795 18 R HA 0.707 5.047 4.340 -0.000 0.000 0.275 18 R C -1.272 175.038 176.300 0.017 0.000 0.981 18 R CA -0.308 55.787 56.100 -0.008 0.000 0.917 18 R CB 2.273 32.589 30.300 0.025 0.000 1.202 18 R HN 0.875 nan 8.270 nan 0.000 0.469 19 A N 2.712 125.474 122.820 -0.096 0.000 2.411 19 A HA 0.508 4.828 4.320 -0.000 0.000 0.285 19 A C -1.804 175.724 177.584 -0.094 0.000 1.129 19 A CA -0.459 51.574 52.037 -0.007 0.000 0.736 19 A CB 0.590 19.587 19.000 -0.005 0.000 1.186 19 A HN 0.600 nan 8.150 nan 0.000 0.445 20 Y N 1.889 122.215 120.300 0.043 0.000 2.330 20 Y HA 0.586 5.136 4.550 -0.000 0.000 0.336 20 Y C 0.245 176.186 175.900 0.068 0.000 1.036 20 Y CA -0.639 57.492 58.100 0.051 0.000 1.125 20 Y CB 1.545 40.035 38.460 0.049 0.000 1.194 20 Y HN 0.511 nan 8.280 nan 0.000 0.469 21 I N 3.628 124.311 120.570 0.189 0.000 2.355 21 I HA 0.151 4.321 4.170 -0.000 0.000 0.288 21 I C -0.692 175.525 176.117 0.168 0.000 0.999 21 I CA -0.739 60.649 61.300 0.146 0.000 1.163 21 I CB 0.962 39.003 38.000 0.068 0.000 1.316 21 I HN 0.605 nan 8.210 nan 0.000 0.454 22 H N 6.407 125.528 119.070 0.085 0.000 2.820 22 H HA 0.505 5.061 4.556 -0.000 0.000 0.278 22 H C -0.162 175.194 175.328 0.046 0.000 1.142 22 H CA -0.513 55.574 56.048 0.066 0.000 1.346 22 H CB 0.807 30.603 29.762 0.056 0.000 1.438 22 H HN 0.676 nan 8.280 nan 0.000 0.473 23 A N 4.558 127.193 122.820 -0.308 0.000 2.376 23 A HA 0.427 4.747 4.320 -0.000 0.000 0.298 23 A C 0.010 177.374 177.584 -0.366 0.000 1.271 23 A CA -0.064 51.815 52.037 -0.264 0.000 0.926 23 A CB -0.079 18.812 19.000 -0.183 0.000 1.141 23 A HN 0.618 nan 8.150 nan 0.000 0.539 24 S N 1.700 117.254 115.700 -0.242 0.000 2.568 24 S HA 0.582 5.052 4.470 -0.000 0.000 0.293 24 S C 0.274 174.851 174.600 -0.037 0.000 1.089 24 S CA -0.505 57.643 58.200 -0.086 0.000 0.945 24 S CB 0.629 63.852 63.200 0.039 0.000 1.077 24 S HN 0.502 nan 8.310 nan 0.000 0.485 25 Y N 2.130 122.439 120.300 0.015 0.000 2.337 25 Y HA 0.133 4.683 4.550 -0.000 0.000 0.293 25 Y C 2.311 178.228 175.900 0.028 0.000 1.123 25 Y CA 0.905 59.014 58.100 0.017 0.000 1.201 25 Y CB -0.033 38.438 38.460 0.018 0.000 1.011 25 Y HN 0.588 nan 8.280 nan 0.000 0.545 26 N N -0.039 118.788 118.700 0.211 0.000 2.422 26 N HA 0.004 4.744 4.740 -0.000 0.000 0.181 26 N C -0.056 175.517 175.510 0.105 0.000 1.080 26 N CA 0.535 53.670 53.050 0.140 0.000 0.893 26 N CB 0.101 38.669 38.487 0.136 0.000 0.973 26 N HN 0.355 nan 8.380 nan 0.000 0.456 27 N N -1.650 117.111 118.700 0.102 0.000 3.465 27 N HA 0.146 4.886 4.740 -0.000 0.000 0.244 27 N C -2.110 173.451 175.510 0.085 0.000 1.454 27 N CA -0.315 52.792 53.050 0.095 0.000 0.865 27 N CB 0.841 39.399 38.487 0.119 0.000 1.439 27 N HN -0.284 nan 8.380 nan 0.000 0.480 28 T N 1.061 115.673 114.554 0.097 0.000 2.971 28 T HA 0.643 4.993 4.350 -0.000 0.000 0.304 28 T C -1.150 173.634 174.700 0.140 0.000 1.038 28 T CA -0.437 61.718 62.100 0.091 0.000 1.007 28 T CB 0.399 69.293 68.868 0.043 0.000 1.055 28 T HN 0.573 nan 8.240 nan 0.000 0.451 29 I N 1.204 121.889 120.570 0.191 0.000 2.582 29 I HA 0.882 5.052 4.170 -0.000 0.000 0.292 29 I C -0.987 175.259 176.117 0.214 0.000 1.066 29 I CA -1.246 60.185 61.300 0.219 0.000 1.053 29 I CB 1.896 40.044 38.000 0.247 0.000 1.241 29 I HN 0.435 nan 8.210 nan 0.000 0.421 30 V N 2.357 122.392 119.914 0.200 0.000 2.513 30 V HA 0.756 4.876 4.120 -0.000 0.000 0.299 30 V C -0.080 176.155 176.094 0.235 0.000 1.035 30 V CA -0.353 62.055 62.300 0.180 0.000 0.889 30 V CB 1.163 33.051 31.823 0.109 0.000 0.988 30 V HN 0.899 nan 8.190 nan 0.000 0.440 31 T N 4.970 119.663 114.554 0.232 0.000 2.881 31 T HA 0.665 5.015 4.350 -0.000 0.000 0.291 31 T C -0.870 173.968 174.700 0.229 0.000 0.990 31 T CA -0.323 61.929 62.100 0.254 0.000 0.976 31 T CB 0.693 69.666 68.868 0.174 0.000 0.970 31 T HN 0.644 nan 8.240 nan 0.000 0.438 32 I N 5.394 126.069 120.570 0.174 0.000 2.321 32 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 32 I C 1.194 177.389 176.117 0.129 0.000 0.998 32 I CA -0.604 60.780 61.300 0.140 0.000 1.227 32 I CB 1.814 39.856 38.000 0.069 0.000 1.368 32 I HN 0.742 nan 8.210 nan 0.000 0.466 33 T N 1.278 115.935 114.554 0.172 0.000 2.855 33 T HA 0.504 4.854 4.350 -0.000 0.000 0.275 33 T C -0.394 174.373 174.700 0.111 0.000 1.022 33 T CA -0.641 61.543 62.100 0.140 0.000 0.977 33 T CB 1.604 70.590 68.868 0.195 0.000 1.559 33 T HN 0.548 nan 8.240 nan 0.000 0.600 34 D N -0.776 119.684 120.400 0.101 0.000 2.616 34 D HA 0.462 5.102 4.640 -0.000 0.000 0.260 34 D C -2.167 174.180 176.300 0.079 0.000 1.158 34 D CA -2.260 51.788 54.000 0.080 0.000 1.085 34 D CB 0.046 40.888 40.800 0.070 0.000 1.222 34 D HN 0.215 nan 8.370 nan 0.000 0.626 35 P HA -0.056 nan 4.420 nan 0.000 0.218 35 P C 0.344 177.678 177.300 0.056 0.000 1.148 35 P CA 1.204 64.334 63.100 0.049 0.000 0.822 35 P CB 0.142 31.863 31.700 0.036 0.000 0.784 36 D N -1.805 118.628 120.400 0.056 0.000 2.224 36 D HA 0.036 4.676 4.640 -0.000 0.000 0.205 36 D C 1.652 177.993 176.300 0.069 0.000 0.965 36 D CA 1.583 55.614 54.000 0.051 0.000 0.852 36 D CB -0.483 40.340 40.800 0.039 0.000 0.947 36 D HN 0.197 nan 8.370 nan 0.000 0.494 37 G N 0.372 109.229 108.800 0.095 0.000 2.159 37 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.170 37 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.170 37 G C -0.227 174.709 174.900 0.060 0.000 1.007 37 G CA -0.526 44.656 45.100 0.135 0.000 0.672 37 G HN 0.334 nan 8.290 nan 0.000 0.507 38 N N 1.912 120.641 118.700 0.048 0.000 2.444 38 N HA 0.443 5.183 4.740 -0.000 0.000 0.271 38 N C -2.837 172.692 175.510 0.031 0.000 1.069 38 N CA -1.655 51.407 53.050 0.019 0.000 0.965 38 N CB 1.262 39.761 38.487 0.021 0.000 1.092 38 N HN -0.019 nan 8.380 nan 0.000 0.476 39 P HA -0.094 nan 4.420 nan 0.000 0.258 39 P C 0.170 177.490 177.300 0.033 0.000 1.172 39 P CA 0.301 63.417 63.100 0.027 0.000 0.762 39 P CB 0.496 32.195 31.700 -0.001 0.000 0.764 40 I N 1.042 121.626 120.570 0.022 0.000 2.947 40 I HA 0.145 4.315 4.170 -0.000 0.000 0.263 40 I C 1.181 177.202 176.117 -0.160 0.000 1.130 40 I CA 1.410 62.670 61.300 -0.066 0.000 1.448 40 I CB -0.660 37.306 38.000 -0.057 0.000 1.222 40 I HN 0.305 nan 8.210 nan 0.000 0.453 41 T N 0.964 115.483 114.554 -0.058 0.000 2.786 41 T HA 0.507 4.857 4.350 -0.000 0.000 0.316 41 T C -2.385 172.376 174.700 0.101 0.000 1.503 41 T CA -0.601 61.459 62.100 -0.067 0.000 1.019 41 T CB 1.635 70.361 68.868 -0.237 0.000 1.415 41 T HN 0.285 nan 8.240 nan 0.000 0.496 42 W N 0.924 122.181 121.300 -0.072 0.000 3.137 42 W HA 0.788 5.448 4.660 -0.000 0.000 0.324 42 W C -1.615 174.883 176.519 -0.034 0.000 1.253 42 W CA -0.826 56.495 57.345 -0.039 0.000 1.183 42 W CB 0.740 30.178 29.460 -0.037 0.000 1.424 42 W HN 0.796 nan 8.180 nan 0.000 0.566 43 S N 1.063 116.755 115.700 -0.013 0.000 2.651 43 S HA 0.849 5.319 4.470 -0.000 0.000 0.279 43 S C -0.921 173.749 174.600 0.116 0.000 1.148 43 S CA 0.143 58.230 58.200 -0.187 0.000 0.837 43 S CB 1.558 64.655 63.200 -0.172 0.000 1.138 43 S HN 1.222 nan 8.310 nan 0.000 0.478 44 S N 0.437 116.173 115.700 0.058 0.000 2.636 44 S HA 0.558 5.028 4.470 -0.000 0.000 0.266 44 S C 1.092 175.747 174.600 0.092 0.000 1.147 44 S CA -0.278 58.011 58.200 0.147 0.000 0.815 44 S CB 0.333 63.709 63.200 0.293 0.000 1.119 44 S HN 1.332 nan 8.310 nan 0.000 0.470 45 G N 0.986 109.859 108.800 0.122 0.000 2.599 45 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.219 45 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.219 45 G C 1.426 176.406 174.900 0.133 0.000 1.193 45 G CA 1.546 46.732 45.100 0.144 0.000 0.778 45 G HN 1.470 nan 8.290 nan 0.000 0.589 46 G N 0.141 109.019 108.800 0.130 0.000 2.446 46 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 46 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 46 G C 1.836 176.762 174.900 0.043 0.000 1.168 46 G CA 1.551 46.714 45.100 0.105 0.000 0.771 46 G HN 0.400 nan 8.290 nan 0.000 0.551 47 V N 1.776 121.699 119.914 0.015 0.000 2.252 47 V HA -0.205 3.915 4.120 -0.000 0.000 0.249 47 V C 2.725 178.756 176.094 -0.106 0.000 1.056 47 V CA 1.416 63.663 62.300 -0.088 0.000 1.022 47 V CB -0.450 31.248 31.823 -0.209 0.000 0.641 47 V HN 0.285 nan 8.190 nan 0.000 0.445 48 I N 0.365 120.872 120.570 -0.105 0.000 2.657 48 I HA -0.135 4.035 4.170 -0.000 0.000 0.261 48 I C 1.943 177.930 176.117 -0.216 0.000 1.212 48 I CA 1.771 62.972 61.300 -0.165 0.000 1.453 48 I CB -1.437 36.456 38.000 -0.178 0.000 1.092 48 I HN 0.641 nan 8.210 nan 0.000 0.452 49 G N -1.466 107.249 108.800 -0.141 0.000 2.284 49 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.201 49 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.201 49 G C 0.440 175.311 174.900 -0.049 0.000 0.998 49 G CA -0.323 44.699 45.100 -0.130 0.000 0.651 49 G HN 0.343 nan 8.290 nan 0.000 0.489 50 Y N 0.626 120.936 120.300 0.016 0.000 2.220 50 Y HA 0.588 5.138 4.550 -0.000 0.000 0.347 50 Y C 0.949 176.870 175.900 0.034 0.000 1.311 50 Y CA 0.503 58.622 58.100 0.031 0.000 1.593 50 Y CB 0.718 39.199 38.460 0.036 0.000 1.419 50 Y HN 0.196 nan 8.280 nan 0.000 0.614 51 K N -0.776 119.773 120.400 0.248 0.000 2.607 51 K HA 0.451 4.771 4.320 -0.000 0.000 0.287 51 K C -0.355 176.291 176.600 0.078 0.000 0.996 51 K CA 0.103 56.470 56.287 0.132 0.000 0.876 51 K CB 1.678 34.243 32.500 0.109 0.000 1.496 51 K HN 0.849 nan 8.250 nan 0.000 0.415 52 G N 0.995 109.831 108.800 0.061 0.000 2.575 52 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.267 52 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.267 52 G C 0.704 175.619 174.900 0.025 0.000 1.264 52 G CA 0.650 45.773 45.100 0.038 0.000 0.935 52 G HN 1.134 nan 8.290 nan 0.000 0.568 53 S N 0.024 115.729 115.700 0.009 0.000 2.400 53 S HA -0.164 4.306 4.470 -0.000 0.000 0.232 53 S C 1.998 176.575 174.600 -0.039 0.000 1.025 53 S CA 1.815 60.016 58.200 0.000 0.000 0.993 53 S CB -0.344 62.855 63.200 -0.002 0.000 0.808 53 S HN 0.907 nan 8.310 nan 0.000 0.478 54 R N 1.606 122.050 120.500 -0.093 0.000 2.397 54 R HA 0.057 4.397 4.340 -0.000 0.000 0.213 54 R C 1.770 177.904 176.300 -0.276 0.000 1.102 54 R CA 1.011 56.962 56.100 -0.248 0.000 1.040 54 R CB -0.412 29.669 30.300 -0.365 0.000 0.844 54 R HN 0.547 nan 8.270 nan 0.000 0.478 55 K N -0.252 120.107 120.400 -0.068 0.000 2.276 55 K HA 0.063 4.383 4.320 -0.000 0.000 0.198 55 K C 1.860 178.484 176.600 0.040 0.000 1.052 55 K CA 0.729 57.038 56.287 0.037 0.000 0.984 55 K CB 0.303 32.861 32.500 0.097 0.000 0.836 55 K HN 0.210 nan 8.250 nan 0.000 0.490 56 G N 1.803 110.617 108.800 0.024 0.000 2.990 56 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.206 56 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.206 56 G C 0.141 175.044 174.900 0.005 0.000 1.169 56 G CA 0.046 45.161 45.100 0.024 0.000 0.819 56 G HN 0.099 nan 8.290 nan 0.000 0.517 57 T N 2.775 117.327 114.554 -0.003 0.000 2.888 57 T HA 0.159 4.509 4.350 -0.000 0.000 0.301 57 T C -0.718 174.011 174.700 0.049 0.000 1.001 57 T CA -0.737 61.367 62.100 0.008 0.000 1.147 57 T CB 1.992 70.845 68.868 -0.024 0.000 0.931 57 T HN 0.055 nan 8.240 nan 0.000 0.541 58 P HA -0.201 nan 4.420 nan 0.000 0.215 58 P C 1.258 178.623 177.300 0.109 0.000 1.153 58 P CA 1.245 64.381 63.100 0.061 0.000 0.853 58 P CB -0.008 31.725 31.700 0.055 0.000 0.788 59 Y N 1.355 121.681 120.300 0.042 0.000 2.224 59 Y HA -0.080 4.470 4.550 -0.000 0.000 0.289 59 Y C 2.546 178.530 175.900 0.140 0.000 1.146 59 Y CA 1.417 59.566 58.100 0.081 0.000 1.182 59 Y CB -1.120 37.398 38.460 0.096 0.000 0.983 59 Y HN -0.050 nan 8.280 nan 0.000 0.524 60 A N 0.570 123.424 122.820 0.057 0.000 1.873 60 A HA -0.045 4.275 4.320 -0.000 0.000 0.215 60 A C 2.483 180.049 177.584 -0.030 0.000 1.186 60 A CA 1.780 53.865 52.037 0.080 0.000 0.616 60 A CB -1.557 17.610 19.000 0.279 0.000 0.823 60 A HN 0.577 nan 8.150 nan 0.000 0.442 61 A N -0.539 122.285 122.820 0.006 0.000 1.958 61 A HA -0.288 4.032 4.320 -0.000 0.000 0.221 61 A C 2.165 179.727 177.584 -0.037 0.000 1.178 61 A CA 2.107 54.144 52.037 0.000 0.000 0.642 61 A CB -0.648 18.356 19.000 0.007 0.000 0.816 61 A HN 0.738 nan 8.150 nan 0.000 0.453 62 Q N -0.240 119.514 119.800 -0.077 0.000 1.889 62 Q HA -0.154 4.186 4.340 -0.000 0.000 0.211 62 Q C 2.014 177.929 176.000 -0.142 0.000 0.988 62 Q CA 1.742 57.486 55.803 -0.097 0.000 0.861 62 Q CB -0.362 28.313 28.738 -0.104 0.000 0.922 62 Q HN 0.607 nan 8.270 nan 0.000 0.425 63 L N 0.656 121.714 121.223 -0.274 0.000 2.123 63 L HA -0.314 4.026 4.340 -0.000 0.000 0.217 63 L C 2.587 179.367 176.870 -0.149 0.000 1.081 63 L CA 1.335 56.030 54.840 -0.241 0.000 0.772 63 L CB -1.180 40.661 42.059 -0.362 0.000 0.890 63 L HN 0.446 nan 8.230 nan 0.000 0.437 64 A N 0.504 123.254 122.820 -0.118 0.000 1.829 64 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 64 A C 2.620 180.172 177.584 -0.053 0.000 1.207 64 A CA 2.123 54.119 52.037 -0.069 0.000 0.622 64 A CB -1.116 17.874 19.000 -0.016 0.000 0.846 64 A HN 0.392 nan 8.150 nan 0.000 0.447 65 A N -0.667 122.136 122.820 -0.028 0.000 2.001 65 A HA -0.233 4.087 4.320 -0.000 0.000 0.224 65 A C 2.192 179.760 177.584 -0.027 0.000 1.203 65 A CA 2.077 54.106 52.037 -0.014 0.000 0.667 65 A CB -0.838 18.157 19.000 -0.008 0.000 0.823 65 A HN 0.534 nan 8.150 nan 0.000 0.473 66 L N -1.173 120.023 121.223 -0.046 0.000 1.961 66 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 66 L C 2.586 179.423 176.870 -0.055 0.000 1.075 66 L CA 1.617 56.430 54.840 -0.045 0.000 0.749 66 L CB -0.813 41.215 42.059 -0.053 0.000 0.890 66 L HN 0.474 nan 8.230 nan 0.000 0.433 67 D N 0.441 120.795 120.400 -0.077 0.000 2.192 67 D HA -0.297 4.343 4.640 -0.000 0.000 0.189 67 D C 2.007 178.248 176.300 -0.097 0.000 1.007 67 D CA 2.076 56.019 54.000 -0.096 0.000 0.859 67 D CB 0.161 40.885 40.800 -0.127 0.000 0.936 67 D HN 0.328 nan 8.370 nan 0.000 0.447 68 A N 0.798 123.565 122.820 -0.088 0.000 1.892 68 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 68 A C 2.480 180.033 177.584 -0.051 0.000 1.188 68 A CA 3.202 55.194 52.037 -0.074 0.000 0.631 68 A CB -0.944 18.044 19.000 -0.020 0.000 0.822 68 A HN 0.422 nan 8.150 nan 0.000 0.447 69 A N -0.932 121.869 122.820 -0.032 0.000 1.930 69 A HA -0.027 4.293 4.320 -0.000 0.000 0.215 69 A C 2.064 179.637 177.584 -0.019 0.000 1.176 69 A CA 1.714 53.741 52.037 -0.017 0.000 0.632 69 A CB -0.405 18.590 19.000 -0.009 0.000 0.819 69 A HN 0.514 nan 8.150 nan 0.000 0.445 70 K N 0.146 120.528 120.400 -0.030 0.000 2.127 70 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 70 K C 1.947 178.536 176.600 -0.019 0.000 1.047 70 K CA 2.007 58.279 56.287 -0.025 0.000 0.927 70 K CB -0.119 32.357 32.500 -0.040 0.000 0.716 70 K HN 0.514 nan 8.250 nan 0.000 0.450 71 K N -0.401 119.973 120.400 -0.043 0.000 1.991 71 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 71 K C 2.201 178.796 176.600 -0.007 0.000 1.045 71 K CA 1.051 57.309 56.287 -0.048 0.000 0.937 71 K CB -0.259 32.163 32.500 -0.130 0.000 0.720 71 K HN 0.144 nan 8.250 nan 0.000 0.438 72 A N 2.050 124.853 122.820 -0.029 0.000 1.915 72 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 72 A C 2.189 179.823 177.584 0.083 0.000 1.198 72 A CA 2.069 54.116 52.037 0.015 0.000 0.647 72 A CB -0.663 18.344 19.000 0.011 0.000 0.825 72 A HN 0.211 nan 8.150 nan 0.000 0.456 73 M N -0.666 118.966 119.600 0.054 0.000 2.103 73 M HA -0.295 4.185 4.480 -0.000 0.000 0.255 73 M C 2.478 178.826 176.300 0.080 0.000 1.074 73 M CA 2.043 57.375 55.300 0.054 0.000 1.090 73 M CB -1.649 30.969 32.600 0.030 0.000 1.325 73 M HN 0.551 nan 8.290 nan 0.000 0.403 74 A N -0.990 121.899 122.820 0.115 0.000 1.877 74 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 74 A C 1.415 179.090 177.584 0.151 0.000 1.186 74 A CA 1.135 53.250 52.037 0.129 0.000 0.620 74 A CB -1.048 18.055 19.000 0.172 0.000 0.822 74 A HN 0.490 nan 8.150 nan 0.000 0.443 75 Y N 0.784 121.084 120.300 -0.001 0.000 2.544 75 Y HA 0.322 4.872 4.550 -0.000 0.000 0.356 75 Y C 1.651 177.555 175.900 0.007 0.000 1.173 75 Y CA -0.217 57.886 58.100 0.005 0.000 1.318 75 Y CB -1.081 37.385 38.460 0.010 0.000 1.207 75 Y HN 0.454 nan 8.280 nan 0.000 0.490 76 G N 0.599 109.457 108.800 0.096 0.000 2.305 76 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.287 76 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.287 76 G C 0.121 175.059 174.900 0.063 0.000 1.036 76 G CA 0.183 45.317 45.100 0.056 0.000 0.887 76 G HN 0.303 nan 8.290 nan 0.000 0.505 77 M N -0.227 119.417 119.600 0.074 0.000 2.180 77 M HA 0.557 5.037 4.480 -0.000 0.000 0.358 77 M C 1.017 177.339 176.300 0.036 0.000 1.233 77 M CA 0.249 55.583 55.300 0.056 0.000 1.114 77 M CB 1.073 33.708 32.600 0.057 0.000 1.594 77 M HN 0.314 nan 8.290 nan 0.000 0.467 78 Q N 1.251 121.068 119.800 0.027 0.000 2.589 78 Q HA 0.286 4.626 4.340 -0.000 0.000 0.216 78 Q C -0.453 175.555 176.000 0.013 0.000 0.774 78 Q CA 0.127 55.941 55.803 0.018 0.000 0.909 78 Q CB 0.687 29.435 28.738 0.016 0.000 1.283 78 Q HN 0.802 nan 8.270 nan 0.000 0.597 79 S N 0.766 116.473 115.700 0.012 0.000 2.482 79 S HA 0.725 5.195 4.470 -0.000 0.000 0.303 79 S C -0.448 174.155 174.600 0.005 0.000 1.091 79 S CA -0.682 57.522 58.200 0.006 0.000 1.057 79 S CB 1.940 65.142 63.200 0.004 0.000 1.031 79 S HN 0.226 nan 8.310 nan 0.000 0.485 80 V N -1.080 118.832 119.914 -0.003 0.000 2.851 80 V HA 0.591 4.711 4.120 -0.000 0.000 0.307 80 V C -1.395 174.681 176.094 -0.030 0.000 1.129 80 V CA -0.970 61.323 62.300 -0.012 0.000 0.932 80 V CB 1.845 33.664 31.823 -0.007 0.000 1.024 80 V HN 0.898 nan 8.190 nan 0.000 0.426 81 D N 2.508 122.878 120.400 -0.049 0.000 2.255 81 D HA 0.529 5.169 4.640 -0.000 0.000 0.249 81 D C -0.460 175.773 176.300 -0.111 0.000 1.078 81 D CA -0.075 53.883 54.000 -0.069 0.000 0.896 81 D CB 2.633 43.390 40.800 -0.073 0.000 1.194 81 D HN 0.488 nan 8.370 nan 0.000 0.429 82 V N 2.951 122.804 119.914 -0.101 0.000 2.483 82 V HA 0.412 4.532 4.120 -0.000 0.000 0.295 82 V C 0.253 176.259 176.094 -0.147 0.000 1.035 82 V CA -0.648 61.580 62.300 -0.121 0.000 0.896 82 V CB 1.618 33.402 31.823 -0.064 0.000 0.986 82 V HN 0.361 nan 8.190 nan 0.000 0.447 83 I N 5.537 125.983 120.570 -0.206 0.000 2.493 83 I HA 0.388 4.558 4.170 -0.000 0.000 0.279 83 I C -0.152 175.938 176.117 -0.045 0.000 1.045 83 I CA -0.780 60.422 61.300 -0.164 0.000 1.106 83 I CB 1.694 39.508 38.000 -0.310 0.000 1.216 83 I HN 0.459 nan 8.210 nan 0.000 0.459 84 V N 3.286 123.197 119.914 -0.004 0.000 3.036 84 V HA 0.648 4.768 4.120 -0.000 0.000 0.308 84 V C 0.039 176.166 176.094 0.056 0.000 1.070 84 V CA -0.521 61.797 62.300 0.030 0.000 1.056 84 V CB 1.408 33.233 31.823 0.004 0.000 1.084 84 V HN 0.803 nan 8.190 nan 0.000 0.471 85 R N 1.417 121.949 120.500 0.053 0.000 2.605 85 R HA 0.617 4.957 4.340 -0.000 0.000 0.291 85 R C -0.242 176.038 176.300 -0.034 0.000 1.226 85 R CA 0.074 56.206 56.100 0.055 0.000 0.981 85 R CB 1.588 31.976 30.300 0.146 0.000 1.215 85 R HN 1.721 nan 8.270 nan 0.000 0.428 86 G N 0.546 109.329 108.800 -0.029 0.000 2.525 86 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.685 86 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.685 86 G C -0.213 174.630 174.900 -0.094 0.000 1.285 86 G CA -0.956 44.105 45.100 -0.065 0.000 0.849 86 G HN 0.312 nan 8.290 nan 0.000 0.653 87 T N 1.736 116.229 114.554 -0.102 0.000 3.332 87 T HA 0.497 4.847 4.350 -0.000 0.000 0.246 87 T C 1.424 175.859 174.700 -0.441 0.000 0.943 87 T CA 0.655 62.652 62.100 -0.171 0.000 0.922 87 T CB -0.052 68.783 68.868 -0.056 0.000 1.086 87 T HN 1.257 nan 8.240 nan 0.000 0.590 88 G N 0.411 108.969 108.800 -0.402 0.000 2.664 88 G HA2 0.427 4.387 3.960 -0.000 0.000 0.242 88 G HA3 0.427 4.387 3.960 -0.000 0.000 0.242 88 G C 1.090 175.789 174.900 -0.335 0.000 1.225 88 G CA -0.152 44.665 45.100 -0.472 0.000 0.849 88 G HN 0.390 nan 8.290 nan 0.000 0.581 89 A N 1.191 123.841 122.820 -0.283 0.000 1.821 89 A HA 0.133 4.453 4.320 -0.000 0.000 0.215 89 A C 2.471 179.999 177.584 -0.094 0.000 1.216 89 A CA 2.010 53.955 52.037 -0.153 0.000 0.615 89 A CB -1.236 17.710 19.000 -0.089 0.000 0.862 89 A HN 1.462 nan 8.150 nan 0.000 0.450 90 G N -0.948 107.815 108.800 -0.061 0.000 3.194 90 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.208 90 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.208 90 G C 1.164 176.043 174.900 -0.036 0.000 1.240 90 G CA 0.665 45.747 45.100 -0.029 0.000 1.044 90 G HN 0.612 nan 8.290 nan 0.000 0.495 91 R N -0.280 120.183 120.500 -0.061 0.000 2.062 91 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 91 R C 2.302 178.585 176.300 -0.030 0.000 1.136 91 R CA 1.532 57.601 56.100 -0.052 0.000 0.948 91 R CB -0.167 30.089 30.300 -0.074 0.000 0.845 91 R HN 0.297 nan 8.270 nan 0.000 0.430 92 E N 0.829 121.012 120.200 -0.030 0.000 2.021 92 E HA -0.222 4.128 4.350 -0.000 0.000 0.200 92 E C 1.807 178.404 176.600 -0.006 0.000 1.015 92 E CA 1.786 58.177 56.400 -0.016 0.000 0.824 92 E CB -0.217 29.474 29.700 -0.014 0.000 0.762 92 E HN 0.285 nan 8.360 nan 0.000 0.454 93 Q N -0.427 119.373 119.800 0.000 0.000 2.585 93 Q HA -0.099 4.241 4.340 -0.000 0.000 0.219 93 Q C 1.557 177.559 176.000 0.004 0.000 0.984 93 Q CA 1.022 56.832 55.803 0.011 0.000 0.915 93 Q CB -0.250 28.504 28.738 0.026 0.000 0.967 93 Q HN 0.368 nan 8.270 nan 0.000 0.530 94 A N 0.475 123.294 122.820 -0.002 0.000 1.871 94 A HA -0.047 4.273 4.320 -0.000 0.000 0.211 94 A C 1.966 179.550 177.584 -0.000 0.000 1.207 94 A CA 0.363 52.400 52.037 0.000 0.000 0.620 94 A CB -0.110 18.892 19.000 0.004 0.000 0.860 94 A HN 0.225 nan 8.150 nan 0.000 0.450 95 I N 0.350 120.918 120.570 -0.003 0.000 2.076 95 I HA -0.264 3.906 4.170 -0.000 0.000 0.237 95 I C 2.504 178.619 176.117 -0.003 0.000 1.059 95 I CA 1.747 63.044 61.300 -0.005 0.000 1.317 95 I CB -1.764 36.231 38.000 -0.008 0.000 1.037 95 I HN 0.323 nan 8.210 nan 0.000 0.398 96 R N 1.120 121.619 120.500 -0.000 0.000 2.113 96 R HA -0.204 4.136 4.340 -0.000 0.000 0.244 96 R C 2.466 178.768 176.300 0.004 0.000 1.142 96 R CA 1.946 58.048 56.100 0.003 0.000 0.953 96 R CB -0.726 29.579 30.300 0.008 0.000 0.860 96 R HN 0.485 nan 8.270 nan 0.000 0.438 97 A N 1.222 124.044 122.820 0.003 0.000 1.917 97 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 97 A C 2.187 179.769 177.584 -0.003 0.000 1.182 97 A CA 1.425 53.461 52.037 -0.001 0.000 0.633 97 A CB -0.585 18.409 19.000 -0.010 0.000 0.819 97 A HN 0.230 nan 8.150 nan 0.000 0.448 98 L N -0.710 120.511 121.223 -0.003 0.000 2.291 98 L HA -0.167 4.173 4.340 -0.000 0.000 0.214 98 L C 2.763 179.632 176.870 -0.002 0.000 1.120 98 L CA 0.556 55.395 54.840 -0.003 0.000 0.799 98 L CB -0.492 41.565 42.059 -0.003 0.000 0.925 98 L HN 0.410 nan 8.230 nan 0.000 0.446 99 Q N 0.584 120.383 119.800 -0.001 0.000 1.942 99 Q HA -0.162 4.178 4.340 -0.000 0.000 0.203 99 Q C 2.316 178.316 176.000 0.001 0.000 0.987 99 Q CA 1.934 57.736 55.803 -0.001 0.000 0.844 99 Q CB -0.658 28.080 28.738 0.001 0.000 0.911 99 Q HN 0.469 nan 8.270 nan 0.000 0.423 100 A N 1.458 124.279 122.820 0.002 0.000 2.239 100 A HA -0.068 4.252 4.320 -0.000 0.000 0.209 100 A C 2.244 179.829 177.584 0.002 0.000 1.171 100 A CA 1.195 53.234 52.037 0.003 0.000 0.768 100 A CB -0.588 18.416 19.000 0.007 0.000 0.790 100 A HN 0.472 nan 8.150 nan 0.000 0.478 101 S N -1.197 114.503 115.700 -0.001 0.000 2.370 101 S HA 0.151 4.621 4.470 -0.000 0.000 0.226 101 S C 1.648 176.248 174.600 -0.001 0.000 1.033 101 S CA 1.804 60.002 58.200 -0.003 0.000 1.011 101 S CB -0.509 62.689 63.200 -0.003 0.000 0.852 101 S HN 1.754 nan 8.310 nan 0.000 0.457 102 G N -0.100 108.701 108.800 0.001 0.000 2.318 102 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.172 102 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.172 102 G C -0.172 174.730 174.900 0.004 0.000 1.002 102 G CA -0.074 45.028 45.100 0.003 0.000 0.697 102 G HN 0.389 nan 8.290 nan 0.000 0.483 103 L N 1.256 122.481 121.223 0.004 0.000 2.360 103 L HA 0.555 4.895 4.340 -0.000 0.000 0.271 103 L C 0.718 177.589 176.870 0.002 0.000 1.057 103 L CA -0.515 54.328 54.840 0.005 0.000 0.803 103 L CB 1.292 43.354 42.059 0.006 0.000 1.207 103 L HN 0.356 nan 8.230 nan 0.000 0.445 104 Q N 1.333 121.134 119.800 0.002 0.000 2.293 104 Q HA 0.256 4.596 4.340 -0.000 0.000 0.263 104 Q C -0.332 175.666 176.000 -0.004 0.000 1.002 104 Q CA -0.403 55.400 55.803 -0.000 0.000 0.910 104 Q CB 1.130 29.868 28.738 0.000 0.000 1.185 104 Q HN 0.518 nan 8.270 nan 0.000 0.401 105 V N 2.728 122.639 119.914 -0.006 0.000 2.125 105 V HA 0.175 4.295 4.120 -0.000 0.000 0.263 105 V C 0.687 176.773 176.094 -0.013 0.000 1.365 105 V CA -0.501 61.792 62.300 -0.011 0.000 1.276 105 V CB -0.197 31.619 31.823 -0.011 0.000 1.350 105 V HN 0.789 nan 8.190 nan 0.000 0.487 106 K N 2.586 122.977 120.400 -0.014 0.000 1.974 106 K HA -0.148 4.172 4.320 -0.000 0.000 0.232 106 K C 1.033 177.623 176.600 -0.017 0.000 1.027 106 K CA 2.231 58.509 56.287 -0.014 0.000 1.049 106 K CB -0.399 32.092 32.500 -0.015 0.000 0.732 106 K HN 0.846 nan 8.250 nan 0.000 0.452 107 S N 0.012 115.697 115.700 -0.024 0.000 2.600 107 S HA 0.636 5.106 4.470 -0.000 0.000 0.300 107 S C -0.418 174.161 174.600 -0.035 0.000 1.087 107 S CA -1.084 57.101 58.200 -0.025 0.000 0.965 107 S CB 1.579 64.764 63.200 -0.024 0.000 1.089 107 S HN 0.250 nan 8.310 nan 0.000 0.496 108 I N 1.780 122.332 120.570 -0.030 0.000 2.439 108 I HA 0.476 4.646 4.170 -0.000 0.000 0.285 108 I C -1.053 175.046 176.117 -0.030 0.000 1.021 108 I CA -0.941 60.338 61.300 -0.034 0.000 1.091 108 I CB 1.837 39.822 38.000 -0.026 0.000 1.242 108 I HN 0.368 nan 8.210 nan 0.000 0.439 109 V N 4.677 124.568 119.914 -0.039 0.000 2.667 109 V HA 0.353 4.473 4.120 -0.000 0.000 0.308 109 V C -0.397 175.687 176.094 -0.017 0.000 1.048 109 V CA -0.522 61.762 62.300 -0.026 0.000 0.928 109 V CB 2.393 34.198 31.823 -0.031 0.000 1.004 109 V HN 0.712 nan 8.190 nan 0.000 0.444 110 D N 2.672 123.071 120.400 -0.001 0.000 2.461 110 D HA 0.163 4.803 4.640 -0.000 0.000 0.240 110 D C -0.818 175.498 176.300 0.027 0.000 1.094 110 D CA -0.263 53.744 54.000 0.011 0.000 0.868 110 D CB 1.484 42.289 40.800 0.009 0.000 1.062 110 D HN 0.570 nan 8.370 nan 0.000 0.530 111 D N 2.929 123.354 120.400 0.043 0.000 2.706 111 D HA 0.047 4.687 4.640 -0.000 0.000 0.236 111 D C -0.320 176.023 176.300 0.072 0.000 1.231 111 D CA -0.213 53.824 54.000 0.062 0.000 0.828 111 D CB 0.013 40.862 40.800 0.083 0.000 1.015 111 D HN 0.154 nan 8.370 nan 0.000 0.484 112 T N 4.080 118.670 114.554 0.060 0.000 2.736 112 T HA 0.074 4.424 4.350 -0.000 0.000 0.275 112 T C -2.073 172.671 174.700 0.073 0.000 0.962 112 T CA -0.788 61.350 62.100 0.063 0.000 1.214 112 T CB 0.605 69.502 68.868 0.048 0.000 0.904 112 T HN 0.293 nan 8.240 nan 0.000 0.529 113 P HA 0.199 nan 4.420 nan 0.000 0.267 113 P C -0.736 176.616 177.300 0.087 0.000 1.200 113 P CA -0.226 62.921 63.100 0.078 0.000 0.772 113 P CB 0.834 32.578 31.700 0.072 0.000 0.855 114 V N 4.273 124.247 119.914 0.100 0.000 2.697 114 V HA 0.313 4.433 4.120 -0.000 0.000 0.300 114 V C -2.474 173.721 176.094 0.169 0.000 1.115 114 V CA -1.701 60.671 62.300 0.121 0.000 0.912 114 V CB 2.034 33.926 31.823 0.115 0.000 1.024 114 V HN 0.588 nan 8.190 nan 0.000 0.431 115 P HA 0.331 nan 4.420 nan 0.000 0.271 115 P C -0.598 176.857 177.300 0.258 0.000 1.216 115 P CA -0.036 63.154 63.100 0.150 0.000 0.776 115 P CB 0.652 32.405 31.700 0.088 0.000 0.881 116 H N 1.617 120.698 119.070 0.018 0.000 2.770 116 H HA 0.225 4.781 4.556 -0.000 0.000 0.315 116 H C -0.059 175.278 175.328 0.014 0.000 1.127 116 H CA -0.451 55.606 56.048 0.016 0.000 1.155 116 H CB -1.404 28.366 29.762 0.013 0.000 1.397 116 H HN 0.539 nan 8.280 nan 0.000 0.538 117 N N -0.441 118.333 118.700 0.124 0.000 2.937 117 N HA -0.099 4.641 4.740 -0.000 0.000 0.266 117 N C 0.284 175.829 175.510 0.060 0.000 1.141 117 N CA 0.127 53.220 53.050 0.072 0.000 0.662 117 N CB -0.690 37.830 38.487 0.054 0.000 1.001 117 N HN 0.601 nan 8.380 nan 0.000 0.569 118 G N -0.029 108.802 108.800 0.051 0.000 3.271 118 G HA2 0.457 4.417 3.960 -0.000 0.000 0.174 118 G HA3 0.457 4.417 3.960 -0.000 0.000 0.174 118 G C 0.392 175.304 174.900 0.020 0.000 1.385 118 G CA -0.130 44.988 45.100 0.030 0.000 0.979 118 G HN 0.547 nan 8.290 nan 0.000 0.610 119 C N 0.730 120.036 119.300 0.009 0.000 2.674 119 C HA 0.210 4.670 4.460 -0.000 0.000 0.405 119 C C 1.288 176.280 174.990 0.004 0.000 1.285 119 C CA -0.212 58.806 59.018 0.000 0.000 1.845 119 C CB -0.673 27.061 27.740 -0.011 0.000 2.689 119 C HN 0.518 nan 8.230 nan 0.000 0.643 120 R N 2.280 122.780 120.500 0.000 0.000 2.491 120 R HA 0.252 4.592 4.340 -0.000 0.000 0.283 120 R C -2.123 174.175 176.300 -0.003 0.000 1.072 120 R CA -0.741 55.362 56.100 0.005 0.000 1.048 120 R CB 0.342 30.643 30.300 0.003 0.000 0.983 120 R HN 0.553 nan 8.270 nan 0.000 0.450 121 P HA 0.120 nan 4.420 nan 0.000 0.275 121 P C -0.849 176.455 177.300 0.007 0.000 1.228 121 P CA -0.278 62.832 63.100 0.016 0.000 0.786 121 P CB 0.594 32.345 31.700 0.086 0.000 0.927 122 K N 1.425 121.800 120.400 -0.042 0.000 2.380 122 K HA -0.030 4.290 4.320 -0.000 0.000 0.267 122 K C 1.415 178.053 176.600 0.063 0.000 0.990 122 K CA -0.125 56.147 56.287 -0.025 0.000 0.946 122 K CB 0.444 32.884 32.500 -0.100 0.000 0.937 122 K HN 0.405 nan 8.250 nan 0.000 0.491 123 K N 2.769 123.198 120.400 0.049 0.000 2.049 123 K HA -0.333 3.987 4.320 -0.000 0.000 0.219 123 K C 1.914 178.569 176.600 0.092 0.000 1.056 123 K CA 2.036 58.357 56.287 0.057 0.000 0.946 123 K CB -0.031 32.490 32.500 0.036 0.000 0.723 123 K HN 0.477 nan 8.250 nan 0.000 0.453 124 K N -0.377 120.100 120.400 0.128 0.000 2.015 124 K HA -0.213 4.107 4.320 -0.000 0.000 0.216 124 K C 2.074 178.761 176.600 0.146 0.000 1.052 124 K CA 2.302 58.674 56.287 0.141 0.000 0.937 124 K CB -0.312 32.322 32.500 0.223 0.000 0.719 124 K HN 0.145 nan 8.250 nan 0.000 0.446 125 F N 1.059 120.980 119.950 -0.048 0.000 2.293 125 F HA -0.016 4.511 4.527 -0.000 0.000 0.300 125 F C 1.766 177.546 175.800 -0.034 0.000 1.086 125 F CA 0.779 58.749 58.000 -0.051 0.000 1.375 125 F CB -0.442 38.531 39.000 -0.045 0.000 1.045 125 F HN 0.003 nan 8.300 nan 0.000 0.516 126 R N 0.996 121.589 120.500 0.154 0.000 2.919 126 R HA 0.053 4.393 4.340 -0.000 0.000 0.284 126 R C 0.438 176.759 176.300 0.036 0.000 1.104 126 R CA -0.480 55.668 56.100 0.079 0.000 1.207 126 R CB 0.142 30.477 30.300 0.057 0.000 1.162 126 R HN -0.029 nan 8.270 nan 0.000 0.561 127 K N 1.007 121.421 120.400 0.023 0.000 2.437 127 K HA 0.205 4.525 4.320 -0.000 0.000 0.277 127 K C 0.026 176.626 176.600 -0.001 0.000 1.073 127 K CA 0.633 56.923 56.287 0.006 0.000 1.105 127 K CB 0.297 32.801 32.500 0.007 0.000 0.881 127 K HN 0.735 nan 8.250 nan 0.000 0.475 128 A N 1.481 124.292 122.820 -0.015 0.000 5.757 128 A HA 0.114 4.434 4.320 -0.000 0.000 0.240 128 A C 0.121 177.688 177.584 -0.027 0.000 2.324 128 A CA 0.325 52.349 52.037 -0.021 0.000 0.706 128 A CB -2.300 16.694 19.000 -0.011 0.000 0.942 128 A HN 2.205 nan 8.150 nan 0.000 0.337 129 S N 0.000 115.688 115.700 -0.020 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 129 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517