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 2r9u_1_D DATA FIRST_RESID 17 DATA SEQUENCE HHSAGcPSQc ScDQTLVNcQ NIRLASVPAG IPTDKQRLWL NNNQITKLEP DATA SEQUENCE GVFDHLVNLQ QLYFNSNKLT AIPTGVFDKL TQLTQLDLND NHLKSIPRGA DATA SEQUENCE FDNLKSLTHI YLYNNPWDcE cRDIMYLRNW VADHTSIVMR WDGKAVNDPD DATA SEQUENCE SAKcAGTNTP VRAVTEASTS PSKc 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 17 H HA 0.000 nan 4.556 nan 0.000 0.296 17 H C 0.000 175.361 175.328 0.056 0.000 0.993 17 H CA 0.000 56.073 56.048 0.042 0.000 1.023 17 H CB 0.000 29.781 29.762 0.032 0.000 1.292 18 H N 1.811 120.802 119.070 -0.131 0.000 2.848 18 H HA 0.365 4.921 4.556 0.000 0.000 0.317 18 H C -0.729 174.438 175.328 -0.269 0.000 1.046 18 H CA 0.605 56.550 56.048 -0.173 0.000 1.470 18 H CB 0.761 30.486 29.762 -0.061 0.000 1.483 18 H HN 0.548 nan 8.280 nan 0.000 0.548 19 S N 2.084 117.342 115.700 -0.737 0.000 2.726 19 S HA 0.635 5.105 4.470 0.000 0.000 0.308 19 S C -0.466 173.819 174.600 -0.525 0.000 1.115 19 S CA -0.421 57.478 58.200 -0.501 0.000 0.965 19 S CB 1.681 64.659 63.200 -0.371 0.000 1.145 19 S HN 0.854 nan 8.310 nan 0.000 0.532 20 A N 0.396 123.077 122.820 -0.231 0.000 2.332 20 A HA 0.585 4.905 4.320 0.000 0.000 0.258 20 A C 1.439 178.951 177.584 -0.119 0.000 1.087 20 A CA 0.069 52.032 52.037 -0.124 0.000 0.802 20 A CB -0.522 18.448 19.000 -0.051 0.000 1.042 20 A HN 0.941 nan 8.150 nan 0.000 0.489 21 G N -0.449 108.316 108.800 -0.058 0.000 2.418 21 G HA2 -0.111 3.849 3.960 0.000 0.000 0.217 21 G HA3 -0.111 3.849 3.960 0.000 0.000 0.217 21 G C 0.989 175.872 174.900 -0.029 0.000 1.158 21 G CA 1.034 46.112 45.100 -0.036 0.000 0.771 21 G HN 1.014 nan 8.290 nan 0.000 0.545 22 c N 2.335 120.920 118.600 -0.024 0.000 2.012 22 c HA 0.092 4.662 4.570 0.000 0.000 0.398 22 c C -1.529 172.552 174.090 -0.015 0.000 1.533 22 c CA -1.419 54.900 56.329 -0.018 0.000 1.483 22 c CB -0.153 42.342 42.510 -0.025 0.000 2.626 22 c HN 0.291 nan 8.230 nan 0.000 0.572 23 P HA 0.105 nan 4.420 nan 0.000 0.268 23 P C 0.473 177.771 177.300 -0.004 0.000 1.204 23 P CA 0.345 63.447 63.100 0.003 0.000 0.768 23 P CB 0.629 32.340 31.700 0.019 0.000 0.842 24 S N 1.881 117.577 115.700 -0.007 0.000 2.481 24 S HA -0.157 4.313 4.470 0.000 0.000 0.231 24 S C 1.429 176.027 174.600 -0.004 0.000 0.996 24 S CA 0.645 58.840 58.200 -0.009 0.000 0.942 24 S CB -0.636 62.557 63.200 -0.011 0.000 0.768 24 S HN 0.449 nan 8.310 nan 0.000 0.520 25 Q N 0.082 119.882 119.800 0.001 0.000 2.297 25 Q HA 0.111 4.451 4.340 0.000 0.000 0.204 25 Q C 0.554 176.556 176.000 0.004 0.000 0.962 25 Q CA 0.588 56.393 55.803 0.003 0.000 0.879 25 Q CB -0.222 28.519 28.738 0.006 0.000 0.947 25 Q HN 0.591 nan 8.270 nan 0.000 0.462 26 c N -0.065 118.537 118.600 0.004 0.000 2.380 26 c HA 0.641 5.211 4.570 0.000 0.000 0.393 26 c C 0.434 174.518 174.090 -0.010 0.000 1.284 26 c CA -0.980 55.351 56.329 0.003 0.000 2.033 26 c CB 1.457 43.973 42.510 0.010 0.000 2.165 26 c HN 0.343 nan 8.230 nan 0.000 0.540 27 S N -0.679 115.009 115.700 -0.021 0.000 2.542 27 S HA 0.749 5.219 4.470 0.000 0.000 0.293 27 S C -1.206 173.355 174.600 -0.065 0.000 1.089 27 S CA -0.547 57.630 58.200 -0.038 0.000 0.961 27 S CB 0.926 64.103 63.200 -0.037 0.000 1.062 27 S HN 0.802 nan 8.310 nan 0.000 0.483 28 c N 2.128 120.689 118.600 -0.064 0.000 2.498 28 c HA 0.786 5.356 4.570 0.000 0.000 0.316 28 c C 0.025 174.066 174.090 -0.081 0.000 1.209 28 c CA -0.473 55.810 56.329 -0.076 0.000 1.518 28 c CB 1.324 43.804 42.510 -0.050 0.000 2.147 28 c HN 1.056 nan 8.230 nan 0.000 0.483 29 D N 0.543 120.879 120.400 -0.106 0.000 2.569 29 D HA 0.227 4.867 4.640 0.000 0.000 0.266 29 D C 0.835 177.090 176.300 -0.074 0.000 1.164 29 D CA -0.277 53.664 54.000 -0.098 0.000 1.071 29 D CB 0.990 41.702 40.800 -0.145 0.000 1.183 29 D HN 0.519 nan 8.370 nan 0.000 0.613 30 Q N -0.766 118.998 119.800 -0.061 0.000 2.124 30 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 30 Q C 1.615 177.584 176.000 -0.053 0.000 0.977 30 Q CA 1.911 57.687 55.803 -0.046 0.000 0.850 30 Q CB -0.304 28.413 28.738 -0.035 0.000 0.901 30 Q HN 0.477 nan 8.270 nan 0.000 0.429 31 T N -1.656 112.854 114.554 -0.074 0.000 2.990 31 T HA 0.250 4.600 4.350 0.000 0.000 0.250 31 T C -0.550 174.080 174.700 -0.117 0.000 1.041 31 T CA -0.230 61.824 62.100 -0.077 0.000 1.010 31 T CB 0.191 69.018 68.868 -0.068 0.000 1.003 31 T HN 0.096 nan 8.240 nan 0.000 0.499 32 L N 2.210 123.332 121.223 -0.168 0.000 2.362 32 L HA 0.690 5.030 4.340 0.000 0.000 0.275 32 L C -1.179 175.558 176.870 -0.222 0.000 0.998 32 L CA -0.785 53.891 54.840 -0.273 0.000 0.820 32 L CB 2.077 43.860 42.059 -0.459 0.000 1.270 32 L HN -0.154 nan 8.230 nan 0.000 0.415 33 V N 4.831 124.635 119.914 -0.184 0.000 2.320 33 V HA 0.349 4.469 4.120 0.000 0.000 0.265 33 V C -0.015 176.000 176.094 -0.133 0.000 1.048 33 V CA -0.536 61.695 62.300 -0.115 0.000 0.865 33 V CB 0.634 32.438 31.823 -0.031 0.000 1.043 33 V HN 0.761 nan 8.190 nan 0.000 0.474 34 N N 4.094 122.701 118.700 -0.155 0.000 2.521 34 N HA 0.170 4.910 4.740 0.000 0.000 0.236 34 N C 0.062 175.590 175.510 0.031 0.000 1.067 34 N CA -0.323 52.665 53.050 -0.104 0.000 0.939 34 N CB 0.799 39.178 38.487 -0.179 0.000 1.201 34 N HN 0.635 nan 8.380 nan 0.000 0.511 35 c N 3.369 122.029 118.600 0.099 0.000 2.563 35 c HA 0.182 4.752 4.570 0.000 0.000 0.307 35 c C 0.821 174.961 174.090 0.084 0.000 1.371 35 c CA -0.592 55.784 56.329 0.079 0.000 1.772 35 c CB -1.890 40.664 42.510 0.072 0.000 2.283 35 c HN 0.647 nan 8.230 nan 0.000 0.570 36 Q N 0.597 120.478 119.800 0.136 0.000 2.306 36 Q HA 0.317 4.657 4.340 0.000 0.000 0.241 36 Q C 0.013 176.039 176.000 0.043 0.000 0.948 36 Q CA -0.145 55.716 55.803 0.097 0.000 0.886 36 Q CB 0.388 29.227 28.738 0.168 0.000 1.227 36 Q HN 0.276 nan 8.270 nan 0.000 0.457 37 N N 0.484 119.181 118.700 -0.004 0.000 2.747 37 N HA -0.185 4.555 4.740 0.000 0.000 0.249 37 N C -0.188 175.317 175.510 -0.008 0.000 1.107 37 N CA 1.429 54.471 53.050 -0.013 0.000 0.707 37 N CB -1.646 36.840 38.487 -0.001 0.000 1.054 37 N HN 0.832 nan 8.380 nan 0.000 0.555 38 I N -3.821 116.742 120.570 -0.011 0.000 3.947 38 I HA 0.334 4.504 4.170 0.000 0.000 0.327 38 I C 0.484 176.593 176.117 -0.013 0.000 1.519 38 I CA -0.417 60.879 61.300 -0.007 0.000 1.122 38 I CB 0.420 38.422 38.000 0.003 0.000 1.146 38 I HN -0.007 nan 8.210 nan 0.000 0.442 39 R N 0.973 121.459 120.500 -0.023 0.000 3.651 39 R HA -0.103 4.237 4.340 0.000 0.000 0.292 39 R C -0.482 175.805 176.300 -0.022 0.000 1.161 39 R CA 0.409 56.495 56.100 -0.023 0.000 0.787 39 R CB -2.265 28.026 30.300 -0.016 0.000 1.249 39 R HN 0.506 nan 8.270 nan 0.000 0.476 40 L N 0.096 121.303 121.223 -0.027 0.000 2.410 40 L HA 0.182 4.522 4.340 0.000 0.000 0.273 40 L C 1.644 178.502 176.870 -0.021 0.000 1.152 40 L CA 0.561 55.390 54.840 -0.019 0.000 0.855 40 L CB 1.015 43.064 42.059 -0.017 0.000 1.129 40 L HN 0.260 nan 8.230 nan 0.000 0.463 41 A N 2.162 124.977 122.820 -0.007 0.000 2.195 41 A HA 0.259 4.580 4.320 0.000 0.000 0.210 41 A C 0.717 178.309 177.584 0.013 0.000 1.165 41 A CA 0.292 52.329 52.037 -0.001 0.000 0.806 41 A CB 0.170 19.170 19.000 0.001 0.000 0.847 41 A HN 0.650 nan 8.150 nan 0.000 0.482 42 S N -1.743 113.968 115.700 0.019 0.000 2.607 42 S HA 0.467 4.937 4.470 0.000 0.000 0.273 42 S C -0.745 173.887 174.600 0.052 0.000 1.148 42 S CA -0.582 57.639 58.200 0.035 0.000 0.833 42 S CB 1.827 65.036 63.200 0.015 0.000 1.130 42 S HN 0.072 nan 8.310 nan 0.000 0.470 43 V N 3.402 123.361 119.914 0.075 0.000 2.508 43 V HA 0.241 4.361 4.120 0.000 0.000 0.281 43 V C -2.109 174.018 176.094 0.056 0.000 1.041 43 V CA -1.162 61.200 62.300 0.102 0.000 1.016 43 V CB 0.029 31.919 31.823 0.111 0.000 0.984 43 V HN 0.640 nan 8.190 nan 0.000 0.478 44 P HA 0.321 nan 4.420 nan 0.000 0.271 44 P C -0.304 177.018 177.300 0.037 0.000 1.218 44 P CA -0.141 62.984 63.100 0.041 0.000 0.780 44 P CB 0.588 32.314 31.700 0.044 0.000 0.901 45 A N 1.804 124.636 122.820 0.020 0.000 2.332 45 A HA 0.520 4.840 4.320 0.000 0.000 0.258 45 A C 1.195 178.794 177.584 0.025 0.000 1.087 45 A CA 0.236 52.284 52.037 0.017 0.000 0.802 45 A CB -0.898 18.105 19.000 0.005 0.000 1.042 45 A HN 0.893 nan 8.150 nan 0.000 0.489 46 G N 0.113 108.932 108.800 0.032 0.000 2.225 46 G HA2 -0.186 3.774 3.960 0.000 0.000 0.264 46 G HA3 -0.186 3.774 3.960 0.000 0.000 0.264 46 G C -0.068 174.858 174.900 0.043 0.000 1.060 46 G CA 0.244 45.364 45.100 0.034 0.000 0.833 46 G HN 0.780 nan 8.290 nan 0.000 0.498 47 I N 2.300 122.910 120.570 0.066 0.000 2.452 47 I HA 0.196 4.367 4.170 0.000 0.000 0.287 47 I C -1.006 175.156 176.117 0.075 0.000 1.079 47 I CA -1.787 59.559 61.300 0.077 0.000 1.387 47 I CB 0.726 38.798 38.000 0.120 0.000 1.404 47 I HN 0.019 nan 8.210 nan 0.000 0.522 48 P HA 0.027 nan 4.420 nan 0.000 0.269 48 P C 0.626 177.960 177.300 0.057 0.000 1.215 48 P CA -0.189 62.938 63.100 0.045 0.000 0.780 48 P CB 0.556 32.270 31.700 0.024 0.000 0.898 49 T N -3.095 111.493 114.554 0.057 0.000 3.081 49 T HA -0.055 4.295 4.350 0.000 0.000 0.255 49 T C 0.810 175.534 174.700 0.039 0.000 1.113 49 T CA 0.457 62.594 62.100 0.063 0.000 1.082 49 T CB -0.543 68.361 68.868 0.059 0.000 0.939 49 T HN 0.422 nan 8.240 nan 0.000 0.506 50 D N 0.357 120.772 120.400 0.025 0.000 2.328 50 D HA 0.074 4.714 4.640 0.000 0.000 0.221 50 D C 0.332 176.635 176.300 0.004 0.000 1.072 50 D CA -0.150 53.858 54.000 0.013 0.000 0.850 50 D CB 0.027 40.832 40.800 0.009 0.000 0.922 50 D HN 0.171 nan 8.370 nan 0.000 0.516 51 K N 0.555 120.958 120.400 0.004 0.000 2.110 51 K HA 0.274 4.594 4.320 0.000 0.000 0.263 51 K C 0.764 177.355 176.600 -0.015 0.000 0.975 51 K CA -0.333 55.946 56.287 -0.014 0.000 0.895 51 K CB 1.861 34.348 32.500 -0.022 0.000 1.060 51 K HN 0.037 nan 8.250 nan 0.000 0.448 52 Q N 0.836 120.617 119.800 -0.031 0.000 2.396 52 Q HA 0.097 4.437 4.340 0.000 0.000 0.209 52 Q C -0.209 175.763 176.000 -0.046 0.000 0.906 52 Q CA 0.587 56.373 55.803 -0.029 0.000 0.927 52 Q CB 0.648 29.370 28.738 -0.026 0.000 1.069 52 Q HN 0.251 nan 8.270 nan 0.000 0.523 53 R N 0.689 121.147 120.500 -0.070 0.000 2.532 53 R HA 0.490 4.830 4.340 0.000 0.000 0.297 53 R C -1.710 174.536 176.300 -0.090 0.000 0.984 53 R CA -0.823 55.223 56.100 -0.090 0.000 0.884 53 R CB 1.934 32.156 30.300 -0.130 0.000 1.182 53 R HN -0.084 nan 8.270 nan 0.000 0.442 54 L N 3.233 124.458 121.223 0.002 0.000 2.372 54 L HA 0.526 4.866 4.340 0.000 0.000 0.274 54 L C -1.730 175.337 176.870 0.329 0.000 0.988 54 L CA -0.658 54.234 54.840 0.087 0.000 0.833 54 L CB 1.130 43.238 42.059 0.082 0.000 1.236 54 L HN 0.545 nan 8.230 nan 0.000 0.410 55 W N 6.879 128.188 121.300 0.015 0.000 2.291 55 W HA 0.492 5.152 4.660 0.000 0.000 0.312 55 W C 0.100 176.648 176.519 0.049 0.000 1.061 55 W CA -0.795 56.597 57.345 0.077 0.000 1.296 55 W CB 1.001 30.511 29.460 0.083 0.000 1.223 55 W HN 0.434 nan 8.180 nan 0.000 0.421 56 L N 4.204 125.556 121.223 0.214 0.000 2.959 56 L HA 0.080 4.420 4.340 0.000 0.000 0.259 56 L C 1.119 177.858 176.870 -0.219 0.000 1.185 56 L CA -0.196 54.637 54.840 -0.012 0.000 0.998 56 L CB -0.378 41.660 42.059 -0.035 0.000 1.337 56 L HN 0.295 nan 8.230 nan 0.000 0.555 57 N N -0.170 118.473 118.700 -0.095 0.000 2.415 57 N HA -0.095 4.645 4.740 0.000 0.000 0.248 57 N C 0.203 175.621 175.510 -0.154 0.000 1.271 57 N CA -0.067 52.882 53.050 -0.168 0.000 0.913 57 N CB 0.245 38.625 38.487 -0.178 0.000 1.129 57 N HN 0.020 nan 8.380 nan 0.000 0.444 58 N N -0.250 118.350 118.700 -0.166 0.000 2.696 58 N HA -0.180 4.560 4.740 0.000 0.000 0.256 58 N C -1.367 174.076 175.510 -0.112 0.000 1.031 58 N CA 0.543 53.516 53.050 -0.129 0.000 0.730 58 N CB -0.972 37.449 38.487 -0.111 0.000 0.894 58 N HN 0.675 nan 8.380 nan 0.000 0.544 59 N N 0.135 118.750 118.700 -0.141 0.000 3.512 59 N HA 0.389 5.129 4.740 0.000 0.000 0.360 59 N C -0.347 175.099 175.510 -0.107 0.000 1.593 59 N CA -0.312 52.669 53.050 -0.115 0.000 0.672 59 N CB 0.357 38.760 38.487 -0.139 0.000 2.105 59 N HN 0.322 nan 8.380 nan 0.000 0.645 60 Q N 0.517 120.266 119.800 -0.086 0.000 2.139 60 Q HA 0.440 4.780 4.340 0.000 0.000 0.301 60 Q C -0.800 175.174 176.000 -0.043 0.000 0.874 60 Q CA -0.100 55.665 55.803 -0.063 0.000 1.116 60 Q CB 0.677 29.394 28.738 -0.035 0.000 1.278 60 Q HN 0.432 nan 8.270 nan 0.000 0.426 61 I N 1.502 122.043 120.570 -0.049 0.000 2.533 61 I HA -0.038 4.132 4.170 0.000 0.000 0.284 61 I C 1.456 177.611 176.117 0.063 0.000 1.109 61 I CA 0.595 61.914 61.300 0.032 0.000 1.412 61 I CB 1.074 39.129 38.000 0.092 0.000 1.396 61 I HN 0.262 nan 8.210 nan 0.000 0.543 62 T N 2.024 116.608 114.554 0.051 0.000 3.022 62 T HA 0.268 4.618 4.350 0.000 0.000 0.250 62 T C 0.581 175.306 174.700 0.043 0.000 1.060 62 T CA 0.019 62.140 62.100 0.036 0.000 1.013 62 T CB 0.243 69.126 68.868 0.025 0.000 0.982 62 T HN 0.461 nan 8.240 nan 0.000 0.508 63 K N 0.530 120.961 120.400 0.052 0.000 2.546 63 K HA 0.553 4.873 4.320 0.000 0.000 0.264 63 K C -1.793 174.804 176.600 -0.006 0.000 0.937 63 K CA -0.705 55.587 56.287 0.008 0.000 0.833 63 K CB 2.679 35.171 32.500 -0.015 0.000 1.378 63 K HN 0.077 nan 8.250 nan 0.000 0.432 64 L N 2.508 123.675 121.223 -0.093 0.000 2.296 64 L HA 0.316 4.656 4.340 0.000 0.000 0.286 64 L C 0.119 176.867 176.870 -0.204 0.000 1.023 64 L CA -0.917 53.803 54.840 -0.199 0.000 0.812 64 L CB 1.398 43.258 42.059 -0.331 0.000 1.223 64 L HN 0.393 nan 8.230 nan 0.000 0.421 65 E N 4.607 124.681 120.200 -0.210 0.000 2.373 65 E HA 0.178 4.528 4.350 0.000 0.000 0.267 65 E C -2.186 174.284 176.600 -0.218 0.000 1.032 65 E CA -1.794 54.499 56.400 -0.178 0.000 0.889 65 E CB 0.372 29.983 29.700 -0.150 0.000 0.984 65 E HN 0.277 nan 8.360 nan 0.000 0.425 66 P HA -0.017 nan 4.420 nan 0.000 0.264 66 P C 0.728 177.924 177.300 -0.173 0.000 1.193 66 P CA 0.629 63.628 63.100 -0.168 0.000 0.763 66 P CB 0.525 32.152 31.700 -0.121 0.000 0.810 67 G N 1.842 110.532 108.800 -0.183 0.000 2.199 67 G HA2 -0.338 3.622 3.960 0.000 0.000 0.254 67 G HA3 -0.338 3.622 3.960 0.000 0.000 0.254 67 G C 0.895 175.656 174.900 -0.231 0.000 0.982 67 G CA 0.146 45.142 45.100 -0.175 0.000 0.632 67 G HN 0.504 nan 8.290 nan 0.000 0.529 68 V N -0.051 119.668 119.914 -0.324 0.000 2.380 68 V HA -0.063 4.057 4.120 0.000 0.000 0.251 68 V C 2.114 178.017 176.094 -0.318 0.000 1.063 68 V CA 2.905 64.962 62.300 -0.405 0.000 1.055 68 V CB -0.404 31.047 31.823 -0.621 0.000 0.657 68 V HN 0.435 nan 8.190 nan 0.000 0.455 69 F N -0.146 119.773 119.950 -0.051 0.000 2.693 69 F HA 0.276 4.803 4.527 0.000 0.000 0.303 69 F C 1.720 177.530 175.800 0.016 0.000 1.097 69 F CA -0.319 57.687 58.000 0.009 0.000 1.330 69 F CB -0.536 38.500 39.000 0.060 0.000 1.067 69 F HN 0.207 nan 8.300 nan 0.000 0.565 70 D N -0.637 119.809 120.400 0.076 0.000 2.178 70 D HA -0.154 4.486 4.640 0.000 0.000 0.201 70 D C 1.849 178.281 176.300 0.219 0.000 0.980 70 D CA 1.426 55.476 54.000 0.084 0.000 0.842 70 D CB -0.198 40.586 40.800 -0.027 0.000 0.948 70 D HN 0.241 nan 8.370 nan 0.000 0.472 71 H N -0.468 118.656 119.070 0.091 0.000 2.551 71 H HA 0.186 4.742 4.556 0.000 0.000 0.266 71 H C 0.760 176.138 175.328 0.084 0.000 0.977 71 H CA 0.083 56.176 56.048 0.074 0.000 1.163 71 H CB -0.148 29.649 29.762 0.058 0.000 1.381 71 H HN 0.137 nan 8.280 nan 0.000 0.581 72 L N 1.199 122.560 121.223 0.230 0.000 2.934 72 L HA 0.099 4.439 4.340 0.000 0.000 0.233 72 L C 1.009 177.948 176.870 0.116 0.000 1.358 72 L CA -0.201 54.737 54.840 0.165 0.000 1.233 72 L CB 0.248 42.417 42.059 0.184 0.000 1.594 72 L HN 0.014 nan 8.230 nan 0.000 0.439 73 V N -0.187 119.790 119.914 0.105 0.000 3.041 73 V HA -0.127 3.993 4.120 0.000 0.000 0.260 73 V C 1.655 177.781 176.094 0.053 0.000 1.105 73 V CA 1.142 63.491 62.300 0.082 0.000 1.125 73 V CB -0.408 31.460 31.823 0.076 0.000 0.730 73 V HN 0.712 nan 8.190 nan 0.000 0.479 74 N N 0.241 118.967 118.700 0.043 0.000 2.314 74 N HA 0.115 4.855 4.740 0.000 0.000 0.200 74 N C 0.222 175.740 175.510 0.013 0.000 1.135 74 N CA -0.074 52.991 53.050 0.025 0.000 0.835 74 N CB 0.514 39.013 38.487 0.020 0.000 0.989 74 N HN 0.296 nan 8.380 nan 0.000 0.478 75 L N 1.446 122.677 121.223 0.013 0.000 2.410 75 L HA 0.040 4.380 4.340 0.000 0.000 0.273 75 L C 1.319 178.176 176.870 -0.021 0.000 1.152 75 L CA 0.740 55.573 54.840 -0.012 0.000 0.855 75 L CB 0.825 42.866 42.059 -0.030 0.000 1.129 75 L HN 0.048 nan 8.230 nan 0.000 0.463 76 Q N 2.131 121.913 119.800 -0.030 0.000 2.353 76 Q HA 0.180 4.520 4.340 0.000 0.000 0.240 76 Q C -0.172 175.800 176.000 -0.047 0.000 0.868 76 Q CA 0.134 55.921 55.803 -0.028 0.000 0.944 76 Q CB 0.921 29.651 28.738 -0.013 0.000 1.104 76 Q HN 0.657 nan 8.270 nan 0.000 0.531 77 Q N 1.062 120.815 119.800 -0.080 0.000 2.274 77 Q HA 0.462 4.802 4.340 0.000 0.000 0.268 77 Q C -2.087 173.803 176.000 -0.183 0.000 1.015 77 Q CA -0.569 55.141 55.803 -0.155 0.000 0.775 77 Q CB 1.679 30.301 28.738 -0.193 0.000 1.256 77 Q HN 0.061 nan 8.270 nan 0.000 0.442 78 L N 4.754 125.877 121.223 -0.167 0.000 2.406 78 L HA 0.491 4.831 4.340 0.000 0.000 0.270 78 L C -2.165 174.795 176.870 0.151 0.000 0.982 78 L CA -0.341 54.465 54.840 -0.057 0.000 0.843 78 L CB 1.170 43.154 42.059 -0.124 0.000 1.225 78 L HN 0.514 nan 8.230 nan 0.000 0.412 79 Y N 5.329 125.724 120.300 0.157 0.000 2.331 79 Y HA 0.401 4.951 4.550 0.000 0.000 0.338 79 Y C 0.044 176.045 175.900 0.168 0.000 0.976 79 Y CA -0.801 57.346 58.100 0.079 0.000 1.137 79 Y CB 1.427 39.784 38.460 -0.172 0.000 1.172 79 Y HN 0.603 nan 8.280 nan 0.000 0.478 80 F N 2.882 122.945 119.950 0.188 0.000 2.817 80 F HA 0.223 4.750 4.527 0.000 0.000 0.319 80 F C 0.403 176.238 175.800 0.058 0.000 1.136 80 F CA -0.613 57.473 58.000 0.144 0.000 1.177 80 F CB 0.312 39.435 39.000 0.206 0.000 1.088 80 F HN 0.453 nan 8.300 nan 0.000 0.520 81 N N -0.072 118.665 118.700 0.062 0.000 2.453 81 N HA -0.004 4.736 4.740 0.000 0.000 0.253 81 N C 0.221 175.662 175.510 -0.115 0.000 1.252 81 N CA 0.630 53.654 53.050 -0.042 0.000 0.917 81 N CB 0.969 39.372 38.487 -0.140 0.000 1.117 81 N HN 0.076 nan 8.380 nan 0.000 0.442 82 S N -0.060 115.574 115.700 -0.110 0.000 3.625 82 S HA -0.134 4.336 4.470 0.000 0.000 0.426 82 S C -0.610 173.906 174.600 -0.141 0.000 0.884 82 S CA 0.196 58.324 58.200 -0.120 0.000 1.322 82 S CB -1.424 61.703 63.200 -0.122 0.000 0.905 82 S HN 0.797 nan 8.310 nan 0.000 0.586 83 N N 0.559 119.178 118.700 -0.135 0.000 3.379 83 N HA 0.445 5.185 4.740 0.000 0.000 0.350 83 N C -0.203 175.169 175.510 -0.229 0.000 1.553 83 N CA -0.771 52.189 53.050 -0.149 0.000 0.712 83 N CB 0.614 39.019 38.487 -0.138 0.000 1.880 83 N HN 0.051 nan 8.380 nan 0.000 0.648 84 K N 1.172 121.445 120.400 -0.211 0.000 2.896 84 K HA 0.400 4.720 4.320 0.000 0.000 0.210 84 K C -0.425 176.037 176.600 -0.230 0.000 1.116 84 K CA -0.141 55.887 56.287 -0.433 0.000 1.050 84 K CB 0.089 32.472 32.500 -0.195 0.000 0.812 84 K HN 0.394 nan 8.250 nan 0.000 0.462 85 L N 0.908 122.071 121.223 -0.102 0.000 2.410 85 L HA 0.092 4.432 4.340 0.000 0.000 0.273 85 L C 1.646 178.518 176.870 0.003 0.000 1.144 85 L CA 0.169 55.017 54.840 0.013 0.000 0.863 85 L CB 0.994 43.106 42.059 0.089 0.000 1.140 85 L HN 0.127 nan 8.230 nan 0.000 0.463 86 T N 1.694 116.268 114.554 0.035 0.000 3.023 86 T HA 0.320 4.670 4.350 0.000 0.000 0.249 86 T C 0.336 175.052 174.700 0.028 0.000 1.050 86 T CA 0.561 62.693 62.100 0.052 0.000 1.088 86 T CB 0.302 69.210 68.868 0.066 0.000 0.946 86 T HN 0.687 nan 8.240 nan 0.000 0.480 87 A N 0.780 123.609 122.820 0.014 0.000 2.566 87 A HA 0.729 5.049 4.320 0.000 0.000 0.292 87 A C -1.615 175.955 177.584 -0.024 0.000 1.112 87 A CA -0.679 51.360 52.037 0.003 0.000 0.707 87 A CB 1.248 20.241 19.000 -0.012 0.000 1.302 87 A HN 0.247 nan 8.150 nan 0.000 0.409 88 I N 1.735 122.283 120.570 -0.037 0.000 2.418 88 I HA 0.398 4.568 4.170 0.000 0.000 0.287 88 I C -2.403 173.630 176.117 -0.139 0.000 1.008 88 I CA -2.340 58.900 61.300 -0.100 0.000 1.104 88 I CB 1.284 39.266 38.000 -0.031 0.000 1.264 88 I HN 0.344 nan 8.210 nan 0.000 0.438 89 P HA 0.191 nan 4.420 nan 0.000 0.268 89 P C 0.949 178.135 177.300 -0.190 0.000 1.205 89 P CA -0.030 62.968 63.100 -0.171 0.000 0.771 89 P CB 0.548 32.137 31.700 -0.186 0.000 0.858 90 T N 1.390 115.852 114.554 -0.152 0.000 2.699 90 T HA -0.131 4.219 4.350 0.000 0.000 0.268 90 T C 1.664 176.280 174.700 -0.140 0.000 1.036 90 T CA 1.973 63.980 62.100 -0.155 0.000 1.147 90 T CB -0.692 68.096 68.868 -0.134 0.000 0.862 90 T HN 0.660 nan 8.240 nan 0.000 0.446 91 G N 0.083 108.809 108.800 -0.122 0.000 3.371 91 G HA2 0.242 4.202 3.960 0.000 0.000 0.248 91 G HA3 0.242 4.202 3.960 0.000 0.000 0.248 91 G C 1.285 176.127 174.900 -0.097 0.000 1.161 91 G CA -0.230 44.822 45.100 -0.080 0.000 0.796 91 G HN 0.377 nan 8.290 nan 0.000 0.539 92 V N -0.104 119.673 119.914 -0.228 0.000 2.626 92 V HA 0.026 4.146 4.120 0.000 0.000 0.252 92 V C 1.676 177.671 176.094 -0.166 0.000 1.067 92 V CA 1.330 63.445 62.300 -0.309 0.000 1.081 92 V CB -0.381 31.115 31.823 -0.544 0.000 0.686 92 V HN 0.373 nan 8.190 nan 0.000 0.468 93 F N -0.531 119.506 119.950 0.144 0.000 2.695 93 F HA 0.265 4.792 4.527 0.000 0.000 0.303 93 F C 1.725 177.591 175.800 0.111 0.000 1.091 93 F CA -0.451 57.638 58.000 0.149 0.000 1.300 93 F CB -0.487 38.605 39.000 0.154 0.000 1.071 93 F HN 0.165 nan 8.300 nan 0.000 0.578 94 D N 0.692 121.221 120.400 0.215 0.000 2.158 94 D HA -0.155 4.485 4.640 0.000 0.000 0.197 94 D C 1.877 178.262 176.300 0.141 0.000 0.995 94 D CA 1.284 55.376 54.000 0.152 0.000 0.846 94 D CB 0.063 40.915 40.800 0.087 0.000 0.941 94 D HN 0.077 nan 8.370 nan 0.000 0.456 95 K N -0.043 120.447 120.400 0.148 0.000 2.404 95 K HA 0.169 4.489 4.320 0.000 0.000 0.194 95 K C 0.692 177.368 176.600 0.126 0.000 1.023 95 K CA -0.046 56.317 56.287 0.128 0.000 1.094 95 K CB 0.525 33.105 32.500 0.133 0.000 0.841 95 K HN 0.242 nan 8.250 nan 0.000 0.523 96 L N 2.571 123.881 121.223 0.145 0.000 2.934 96 L HA 0.090 4.430 4.340 0.000 0.000 0.233 96 L C 1.258 178.169 176.870 0.068 0.000 1.358 96 L CA -0.100 54.801 54.840 0.102 0.000 1.233 96 L CB -0.523 41.601 42.059 0.107 0.000 1.594 96 L HN 0.082 nan 8.230 nan 0.000 0.439 97 T N -4.005 110.591 114.554 0.069 0.000 3.072 97 T HA -0.100 4.250 4.350 0.000 0.000 0.266 97 T C 1.364 176.087 174.700 0.039 0.000 1.127 97 T CA 0.613 62.748 62.100 0.059 0.000 1.107 97 T CB 0.064 68.968 68.868 0.060 0.000 0.910 97 T HN 0.407 nan 8.240 nan 0.000 0.513 98 Q N 0.044 119.862 119.800 0.030 0.000 2.319 98 Q HA 0.341 4.681 4.340 0.000 0.000 0.202 98 Q C 0.259 176.262 176.000 0.006 0.000 0.896 98 Q CA -0.277 55.538 55.803 0.019 0.000 0.942 98 Q CB 0.090 28.839 28.738 0.018 0.000 1.083 98 Q HN 0.433 nan 8.270 nan 0.000 0.510 99 L N 2.606 123.824 121.223 -0.007 0.000 2.455 99 L HA -0.014 4.326 4.340 0.000 0.000 0.272 99 L C 1.200 178.056 176.870 -0.024 0.000 1.174 99 L CA 0.960 55.779 54.840 -0.035 0.000 0.869 99 L CB 0.918 42.929 42.059 -0.080 0.000 1.130 99 L HN 0.132 nan 8.230 nan 0.000 0.474 100 T N 0.323 114.873 114.554 -0.007 0.000 2.969 100 T HA 0.240 4.590 4.350 0.000 0.000 0.250 100 T C 0.488 175.225 174.700 0.061 0.000 1.021 100 T CA -0.068 62.049 62.100 0.027 0.000 1.003 100 T CB 0.078 68.975 68.868 0.048 0.000 1.040 100 T HN 0.589 nan 8.240 nan 0.000 0.492 101 Q N 0.804 120.635 119.800 0.051 0.000 2.321 101 Q HA 0.695 5.035 4.340 0.000 0.000 0.270 101 Q C -2.113 173.961 176.000 0.123 0.000 1.032 101 Q CA -0.880 55.008 55.803 0.142 0.000 0.784 101 Q CB 2.815 31.670 28.738 0.194 0.000 1.264 101 Q HN 0.255 nan 8.270 nan 0.000 0.448 102 L N 2.412 123.733 121.223 0.163 0.000 2.441 102 L HA 0.488 4.828 4.340 0.000 0.000 0.270 102 L C -1.753 175.305 176.870 0.314 0.000 0.973 102 L CA -0.263 54.637 54.840 0.099 0.000 0.842 102 L CB 1.762 43.690 42.059 -0.218 0.000 1.239 102 L HN 0.478 nan 8.230 nan 0.000 0.406 103 D N 4.871 125.519 120.400 0.413 0.000 2.381 103 D HA 0.372 5.012 4.640 0.000 0.000 0.235 103 D C -0.006 176.445 176.300 0.252 0.000 1.068 103 D CA -0.060 54.148 54.000 0.347 0.000 0.832 103 D CB 1.371 42.233 40.800 0.102 0.000 1.101 103 D HN 0.682 nan 8.370 nan 0.000 0.515 104 L N 3.303 124.656 121.223 0.217 0.000 2.959 104 L HA 0.159 4.499 4.340 0.000 0.000 0.259 104 L C 0.485 177.411 176.870 0.093 0.000 1.185 104 L CA -0.530 54.437 54.840 0.212 0.000 0.998 104 L CB -0.119 42.102 42.059 0.270 0.000 1.337 104 L HN 0.291 nan 8.230 nan 0.000 0.555 105 N N -0.625 118.050 118.700 -0.042 0.000 2.479 105 N HA -0.012 4.728 4.740 0.000 0.000 0.257 105 N C 0.211 175.595 175.510 -0.211 0.000 1.232 105 N CA 0.105 52.975 53.050 -0.300 0.000 0.920 105 N CB 0.465 38.386 38.487 -0.943 0.000 1.105 105 N HN 0.098 nan 8.380 nan 0.000 0.444 106 D N -0.287 120.000 120.400 -0.187 0.000 2.760 106 D HA -0.191 4.449 4.640 0.000 0.000 0.244 106 D C -1.152 175.093 176.300 -0.091 0.000 1.123 106 D CA 0.658 54.594 54.000 -0.106 0.000 0.719 106 D CB -1.274 39.468 40.800 -0.096 0.000 1.045 106 D HN 0.681 nan 8.370 nan 0.000 0.426 107 N N -0.535 118.109 118.700 -0.094 0.000 3.184 107 N HA 0.330 5.070 4.740 0.000 0.000 0.353 107 N C -0.037 175.438 175.510 -0.057 0.000 1.441 107 N CA -0.493 52.475 53.050 -0.138 0.000 0.723 107 N CB 0.601 39.056 38.487 -0.054 0.000 1.547 107 N HN 0.169 nan 8.380 nan 0.000 0.624 108 H N 0.477 119.483 119.070 -0.108 0.000 2.481 108 H HA 0.396 4.952 4.556 0.000 0.000 0.273 108 H C -0.310 174.908 175.328 -0.183 0.000 1.145 108 H CA -0.180 55.786 56.048 -0.135 0.000 0.964 108 H CB -0.244 29.475 29.762 -0.072 0.000 1.722 108 H HN 0.191 nan 8.280 nan 0.000 0.573 109 L N 0.684 121.781 121.223 -0.209 0.000 2.380 109 L HA 0.146 4.486 4.340 0.000 0.000 0.273 109 L C 1.334 177.979 176.870 -0.375 0.000 1.138 109 L CA 0.160 54.837 54.840 -0.271 0.000 0.832 109 L CB 1.258 43.109 42.059 -0.346 0.000 1.124 109 L HN 0.118 nan 8.230 nan 0.000 0.454 110 K N 0.799 121.162 120.400 -0.061 0.000 2.365 110 K HA 0.147 4.467 4.320 0.000 0.000 0.195 110 K C 0.175 176.989 176.600 0.358 0.000 1.079 110 K CA 0.262 56.599 56.287 0.084 0.000 0.979 110 K CB 0.793 33.334 32.500 0.068 0.000 0.929 110 K HN 0.760 nan 8.250 nan 0.000 0.523 111 S N -0.332 115.610 115.700 0.403 0.000 2.611 111 S HA 0.469 4.939 4.470 0.000 0.000 0.268 111 S C -1.464 173.346 174.600 0.349 0.000 1.156 111 S CA -1.071 57.369 58.200 0.401 0.000 0.817 111 S CB 1.384 64.702 63.200 0.196 0.000 1.122 111 S HN -0.094 nan 8.310 nan 0.000 0.466 112 I N 1.861 122.540 120.570 0.181 0.000 2.406 112 I HA 0.508 4.678 4.170 0.000 0.000 0.290 112 I C -2.558 173.540 176.117 -0.030 0.000 0.999 112 I CA -2.279 59.038 61.300 0.028 0.000 1.124 112 I CB 1.168 39.070 38.000 -0.164 0.000 1.289 112 I HN 0.505 nan 8.210 nan 0.000 0.441 113 P HA 0.142 nan 4.420 nan 0.000 0.268 113 P C -0.040 176.968 177.300 -0.487 0.000 1.205 113 P CA -0.464 62.511 63.100 -0.209 0.000 0.771 113 P CB 0.555 32.142 31.700 -0.188 0.000 0.858 114 R N 2.165 122.377 120.500 -0.480 0.000 2.486 114 R HA 0.155 4.495 4.340 0.000 0.000 0.303 114 R C 1.113 176.936 176.300 -0.795 0.000 0.958 114 R CA 1.411 57.037 56.100 -0.790 0.000 1.077 114 R CB -1.060 29.045 30.300 -0.326 0.000 0.921 114 R HN 0.866 nan 8.270 nan 0.000 0.406 115 G N 2.397 110.468 108.800 -1.214 0.000 2.159 115 G HA2 -0.378 3.582 3.960 0.000 0.000 0.256 115 G HA3 -0.378 3.582 3.960 0.000 0.000 0.256 115 G C 0.785 175.496 174.900 -0.314 0.000 0.977 115 G CA 0.465 45.269 45.100 -0.494 0.000 0.652 115 G HN 0.826 nan 8.290 nan 0.000 0.531 116 A N -0.444 122.085 122.820 -0.486 0.000 1.978 116 A HA 0.322 4.642 4.320 0.000 0.000 0.220 116 A C 1.665 179.311 177.584 0.103 0.000 1.170 116 A CA 2.095 53.989 52.037 -0.239 0.000 0.636 116 A CB -0.357 18.383 19.000 -0.434 0.000 0.810 116 A HN 0.735 nan 8.150 nan 0.000 0.448 117 F N -0.160 119.835 119.950 0.076 0.000 2.664 117 F HA 0.183 4.710 4.527 0.000 0.000 0.303 117 F C 1.108 177.004 175.800 0.160 0.000 1.092 117 F CA -0.999 57.013 58.000 0.021 0.000 1.305 117 F CB -0.377 38.374 39.000 -0.415 0.000 1.054 117 F HN 0.126 nan 8.300 nan 0.000 0.565 118 D N 0.457 121.053 120.400 0.326 0.000 2.133 118 D HA -0.179 4.461 4.640 0.000 0.000 0.195 118 D C 1.558 177.988 176.300 0.217 0.000 0.997 118 D CA 1.390 55.550 54.000 0.267 0.000 0.840 118 D CB -0.081 40.818 40.800 0.164 0.000 0.947 118 D HN 0.109 nan 8.370 nan 0.000 0.452 119 N N -0.207 118.608 118.700 0.191 0.000 2.336 119 N HA 0.069 4.809 4.740 0.000 0.000 0.189 119 N C 0.217 175.808 175.510 0.136 0.000 1.113 119 N CA 0.024 53.163 53.050 0.149 0.000 0.858 119 N CB 0.303 38.871 38.487 0.134 0.000 0.970 119 N HN 0.231 nan 8.380 nan 0.000 0.471 120 L N 0.904 122.217 121.223 0.150 0.000 2.796 120 L HA 0.204 4.544 4.340 0.000 0.000 0.235 120 L C 1.090 178.004 176.870 0.073 0.000 1.344 120 L CA 0.013 54.899 54.840 0.077 0.000 1.245 120 L CB -0.022 42.034 42.059 -0.005 0.000 1.556 120 L HN -0.136 nan 8.230 nan 0.000 0.423 121 K N -0.565 119.883 120.400 0.080 0.000 2.487 121 K HA 0.066 4.386 4.320 0.000 0.000 0.192 121 K C 1.250 177.880 176.600 0.050 0.000 1.027 121 K CA 0.198 56.532 56.287 0.078 0.000 1.054 121 K CB 0.364 32.913 32.500 0.082 0.000 0.824 121 K HN 0.281 nan 8.250 nan 0.000 0.510 122 S N 0.710 116.431 115.700 0.034 0.000 2.540 122 S HA 0.178 4.648 4.470 0.000 0.000 0.218 122 S C 0.426 175.035 174.600 0.015 0.000 0.977 122 S CA -0.322 57.892 58.200 0.024 0.000 0.918 122 S CB 0.199 63.413 63.200 0.022 0.000 0.806 122 S HN 0.181 nan 8.310 nan 0.000 0.496 123 L N 2.855 124.079 121.223 0.002 0.000 2.559 123 L HA 0.050 4.390 4.340 0.000 0.000 0.274 123 L C 1.730 178.594 176.870 -0.010 0.000 1.205 123 L CA 0.260 55.091 54.840 -0.015 0.000 0.907 123 L CB 0.612 42.643 42.059 -0.047 0.000 1.153 123 L HN 0.307 nan 8.230 nan 0.000 0.490 124 T N -1.979 112.590 114.554 0.026 0.000 2.969 124 T HA 0.138 4.488 4.350 0.000 0.000 0.250 124 T C 0.286 174.846 174.700 -0.234 0.000 1.021 124 T CA -0.045 62.047 62.100 -0.013 0.000 1.003 124 T CB 0.125 69.077 68.868 0.140 0.000 1.040 124 T HN 0.553 nan 8.240 nan 0.000 0.492 125 H N 0.140 119.130 119.070 -0.134 0.000 3.018 125 H HA 0.690 5.246 4.556 0.000 0.000 0.334 125 H C -1.470 173.669 175.328 -0.315 0.000 0.983 125 H CA -0.713 55.166 56.048 -0.281 0.000 1.363 125 H CB 1.665 31.302 29.762 -0.208 0.000 1.668 125 H HN 0.301 nan 8.280 nan 0.000 0.513 126 I N 3.151 123.508 120.570 -0.354 0.000 2.608 126 I HA 0.431 4.601 4.170 0.000 0.000 0.295 126 I C -1.443 174.444 176.117 -0.383 0.000 1.049 126 I CA -0.964 60.179 61.300 -0.262 0.000 1.063 126 I CB 1.424 39.303 38.000 -0.202 0.000 1.248 126 I HN 0.541 nan 8.210 nan 0.000 0.424 127 Y N 6.857 127.171 120.300 0.023 0.000 2.331 127 Y HA 0.471 5.021 4.550 0.000 0.000 0.334 127 Y C 0.149 176.118 175.900 0.115 0.000 0.960 127 Y CA -0.544 57.609 58.100 0.089 0.000 1.130 127 Y CB 1.620 40.108 38.460 0.046 0.000 1.164 127 Y HN 0.427 nan 8.280 nan 0.000 0.458 128 L N 2.828 124.259 121.223 0.346 0.000 3.086 128 L HA 0.176 4.517 4.340 0.000 0.000 0.274 128 L C -0.126 177.054 176.870 0.517 0.000 1.184 128 L CA -0.472 54.619 54.840 0.418 0.000 1.002 128 L CB 0.252 42.527 42.059 0.360 0.000 1.383 128 L HN 0.603 nan 8.230 nan 0.000 0.582 129 Y N -1.315 119.186 120.300 0.335 0.000 2.385 129 Y HA 0.226 4.776 4.550 0.000 0.000 0.346 129 Y C 1.087 177.114 175.900 0.211 0.000 1.270 129 Y CA -0.871 57.402 58.100 0.289 0.000 1.472 129 Y CB -0.051 38.533 38.460 0.206 0.000 1.354 129 Y HN 0.106 nan 8.280 nan 0.000 0.611 130 N N 0.957 119.843 118.700 0.310 0.000 2.740 130 N HA -0.253 4.487 4.740 0.000 0.000 0.248 130 N C -1.848 173.638 175.510 -0.041 0.000 1.062 130 N CA 0.763 53.892 53.050 0.131 0.000 0.704 130 N CB -1.421 37.154 38.487 0.147 0.000 0.968 130 N HN 0.812 nan 8.380 nan 0.000 0.547 131 N N 0.062 118.662 118.700 -0.166 0.000 2.238 131 N HA 0.387 5.127 4.740 0.000 0.000 0.302 131 N C -2.714 172.463 175.510 -0.555 0.000 1.072 131 N CA -1.161 51.582 53.050 -0.511 0.000 0.792 131 N CB 2.007 39.826 38.487 -1.113 0.000 1.425 131 N HN 0.037 nan 8.380 nan 0.000 0.478 132 P HA 0.097 nan 4.420 nan 0.000 0.226 132 P C -0.603 176.605 177.300 -0.153 0.000 1.783 132 P CA -0.276 62.704 63.100 -0.200 0.000 0.980 132 P CB -0.867 30.759 31.700 -0.125 0.000 1.967 133 W N 1.225 122.566 121.300 0.069 0.000 2.385 133 W HA 0.002 4.662 4.660 0.000 0.000 0.336 133 W C 0.976 177.525 176.519 0.051 0.000 1.351 133 W CA -0.319 57.065 57.345 0.064 0.000 1.295 133 W CB 0.166 29.669 29.460 0.072 0.000 1.239 133 W HN 0.234 nan 8.180 nan 0.000 0.565 134 D N 3.861 124.432 120.400 0.283 0.000 2.456 134 D HA 0.158 4.798 4.640 0.000 0.000 0.219 134 D C 0.094 176.484 176.300 0.151 0.000 1.126 134 D CA -0.410 53.686 54.000 0.161 0.000 0.890 134 D CB 0.431 41.299 40.800 0.113 0.000 1.025 134 D HN 0.371 nan 8.370 nan 0.000 0.511 135 c N 2.788 121.468 118.600 0.133 0.000 2.626 135 c HA 0.119 4.689 4.570 0.000 0.000 0.266 135 c C 1.971 176.104 174.090 0.072 0.000 1.317 135 c CA -0.182 56.209 56.329 0.103 0.000 1.716 135 c CB -0.757 41.812 42.510 0.098 0.000 1.819 135 c HN 0.650 nan 8.230 nan 0.000 0.578 136 E N -0.452 119.788 120.200 0.066 0.000 2.385 136 E HA -0.038 4.312 4.350 0.000 0.000 0.194 136 E C 0.851 177.479 176.600 0.047 0.000 1.013 136 E CA 0.171 56.601 56.400 0.049 0.000 0.866 136 E CB 0.236 29.961 29.700 0.042 0.000 0.832 136 E HN 0.552 nan 8.360 nan 0.000 0.500 137 c N 1.143 119.777 118.600 0.057 0.000 2.347 137 c HA 0.262 4.832 4.570 0.000 0.000 0.353 137 c C 1.751 175.874 174.090 0.055 0.000 1.273 137 c CA -0.533 55.828 56.329 0.053 0.000 1.861 137 c CB 0.280 42.825 42.510 0.060 0.000 2.420 137 c HN 0.391 nan 8.230 nan 0.000 0.542 138 R N 2.282 122.808 120.500 0.044 0.000 2.241 138 R HA -0.086 4.254 4.340 0.000 0.000 0.224 138 R C 1.315 177.646 176.300 0.052 0.000 1.101 138 R CA 1.738 57.864 56.100 0.044 0.000 0.995 138 R CB -0.113 30.208 30.300 0.035 0.000 0.870 138 R HN 0.804 nan 8.270 nan 0.000 0.463 139 D N 0.558 120.990 120.400 0.054 0.000 2.228 139 D HA -0.194 4.446 4.640 0.000 0.000 0.203 139 D C 1.497 177.847 176.300 0.084 0.000 0.988 139 D CA 0.831 54.868 54.000 0.062 0.000 0.864 139 D CB -0.083 40.753 40.800 0.059 0.000 0.928 139 D HN 0.253 nan 8.370 nan 0.000 0.469 140 I N 0.664 121.284 120.570 0.084 0.000 2.700 140 I HA -0.194 3.976 4.170 0.000 0.000 0.261 140 I C 1.830 177.978 176.117 0.051 0.000 1.219 140 I CA 0.667 62.013 61.300 0.077 0.000 1.463 140 I CB -0.103 37.947 38.000 0.083 0.000 1.092 140 I HN -0.103 nan 8.210 nan 0.000 0.452 141 M N -1.019 118.621 119.600 0.066 0.000 2.202 141 M HA -0.253 4.227 4.480 0.000 0.000 0.262 141 M C 2.269 178.619 176.300 0.083 0.000 1.063 141 M CA 1.656 56.992 55.300 0.060 0.000 1.097 141 M CB -1.605 31.032 32.600 0.062 0.000 1.382 141 M HN 0.397 nan 8.290 nan 0.000 0.413 142 Y N 1.088 121.393 120.300 0.007 0.000 2.145 142 Y HA -0.248 4.302 4.550 0.000 0.000 0.286 142 Y C 2.268 178.189 175.900 0.036 0.000 1.145 142 Y CA 1.667 59.777 58.100 0.018 0.000 1.148 142 Y CB -0.549 37.891 38.460 -0.033 0.000 0.981 142 Y HN 0.115 nan 8.280 nan 0.000 0.507 143 L N 1.129 122.271 121.223 -0.135 0.000 2.046 143 L HA -0.166 4.174 4.340 0.000 0.000 0.208 143 L C 2.695 179.477 176.870 -0.147 0.000 1.077 143 L CA 1.868 56.551 54.840 -0.261 0.000 0.747 143 L CB -0.961 40.901 42.059 -0.329 0.000 0.896 143 L HN 0.259 nan 8.230 nan 0.000 0.432 144 R N -0.374 120.069 120.500 -0.095 0.000 2.080 144 R HA -0.198 4.142 4.340 0.000 0.000 0.236 144 R C 1.948 178.229 176.300 -0.032 0.000 1.137 144 R CA 1.961 58.028 56.100 -0.054 0.000 0.943 144 R CB -0.454 29.830 30.300 -0.026 0.000 0.846 144 R HN 0.469 nan 8.270 nan 0.000 0.431 145 N N -0.139 118.545 118.700 -0.027 0.000 2.188 145 N HA -0.187 4.553 4.740 0.000 0.000 0.184 145 N C 1.303 176.807 175.510 -0.009 0.000 1.018 145 N CA 1.301 54.341 53.050 -0.017 0.000 0.858 145 N CB -0.586 37.911 38.487 0.016 0.000 0.989 145 N HN 0.365 nan 8.380 nan 0.000 0.426 146 W N 1.440 122.601 121.300 -0.233 0.000 2.379 146 W HA -0.073 4.587 4.660 0.000 0.000 0.307 146 W C 2.021 178.558 176.519 0.030 0.000 1.200 146 W CA 0.876 58.142 57.345 -0.132 0.000 1.297 146 W CB -0.317 28.867 29.460 -0.458 0.000 1.140 146 W HN -0.238 nan 8.180 nan 0.000 0.507 147 V N 1.234 121.300 119.914 0.253 0.000 2.287 147 V HA -0.345 3.775 4.120 0.000 0.000 0.248 147 V C 2.431 178.483 176.094 -0.069 0.000 1.053 147 V CA 2.294 64.659 62.300 0.110 0.000 1.027 147 V CB -1.692 30.169 31.823 0.064 0.000 0.646 147 V HN 0.332 nan 8.190 nan 0.000 0.447 148 A N -0.257 122.518 122.820 -0.074 0.000 1.972 148 A HA -0.219 4.101 4.320 0.000 0.000 0.219 148 A C 1.825 179.293 177.584 -0.193 0.000 1.169 148 A CA 1.962 53.932 52.037 -0.111 0.000 0.635 148 A CB -0.483 18.468 19.000 -0.081 0.000 0.810 148 A HN 0.578 nan 8.150 nan 0.000 0.446 149 D N -1.296 118.938 120.400 -0.275 0.000 2.348 149 D HA 0.070 4.710 4.640 0.000 0.000 0.211 149 D C -0.132 175.642 176.300 -0.877 0.000 0.998 149 D CA 0.797 54.495 54.000 -0.503 0.000 0.873 149 D CB -0.087 40.389 40.800 -0.541 0.000 0.925 149 D HN 0.683 nan 8.370 nan 0.000 0.524 150 H N -1.469 117.267 119.070 -0.555 0.000 2.676 150 H HA 0.145 4.701 4.556 0.000 0.000 0.238 150 H C 1.332 176.421 175.328 -0.398 0.000 1.276 150 H CA -0.061 55.633 56.048 -0.590 0.000 0.983 150 H CB 0.168 29.280 29.762 -1.084 0.000 2.000 150 H HN -0.098 nan 8.280 nan 0.000 0.584 151 T N -2.242 112.188 114.554 -0.207 0.000 2.849 151 T HA -0.232 4.118 4.350 0.000 0.000 0.270 151 T C 2.170 176.784 174.700 -0.145 0.000 1.066 151 T CA 1.458 63.471 62.100 -0.146 0.000 1.130 151 T CB -0.191 68.602 68.868 -0.124 0.000 0.864 151 T HN 0.423 nan 8.240 nan 0.000 0.481 152 S N 1.953 117.558 115.700 -0.159 0.000 2.515 152 S HA 0.069 4.539 4.470 0.000 0.000 0.231 152 S C 1.896 176.378 174.600 -0.198 0.000 0.987 152 S CA 0.499 58.604 58.200 -0.159 0.000 0.936 152 S CB -0.938 62.175 63.200 -0.143 0.000 0.766 152 S HN 0.886 nan 8.310 nan 0.000 0.528 153 I N -1.795 118.655 120.570 -0.199 0.000 4.018 153 I HA 0.438 4.608 4.170 0.000 0.000 0.337 153 I C -0.311 175.652 176.117 -0.257 0.000 1.327 153 I CA -0.483 60.666 61.300 -0.251 0.000 1.100 153 I CB 0.400 38.288 38.000 -0.187 0.000 1.025 153 I HN -0.063 nan 8.210 nan 0.000 0.396 154 V N 4.580 124.385 119.914 -0.181 0.000 2.427 154 V HA 0.300 4.420 4.120 0.000 0.000 0.268 154 V C 0.278 176.246 176.094 -0.209 0.000 1.046 154 V CA 0.295 62.508 62.300 -0.145 0.000 0.970 154 V CB 0.722 32.520 31.823 -0.041 0.000 1.001 154 V HN 0.285 nan 8.190 nan 0.000 0.476 155 M N 5.967 125.373 119.600 -0.323 0.000 2.602 155 M HA 0.627 5.107 4.480 0.000 0.000 0.312 155 M C -0.277 175.930 176.300 -0.155 0.000 1.181 155 M CA -0.594 54.489 55.300 -0.362 0.000 0.910 155 M CB 2.435 34.585 32.600 -0.750 0.000 1.723 155 M HN 0.753 nan 8.290 nan 0.000 0.459 156 R N 0.050 120.479 120.500 -0.118 0.000 2.854 156 R HA 0.691 5.031 4.340 0.000 0.000 0.271 156 R C -1.808 174.458 176.300 -0.057 0.000 0.996 156 R CA -0.713 55.290 56.100 -0.162 0.000 0.961 156 R CB 1.262 31.258 30.300 -0.506 0.000 1.182 156 R HN 0.630 nan 8.270 nan 0.000 0.479 157 W N 2.289 123.625 121.300 0.060 0.000 2.331 157 W HA 0.250 4.910 4.660 0.000 0.000 0.306 157 W C -0.548 175.950 176.519 -0.035 0.000 1.162 157 W CA -0.274 57.107 57.345 0.060 0.000 1.232 157 W CB 1.324 30.807 29.460 0.037 0.000 1.235 157 W HN 0.565 nan 8.180 nan 0.000 0.479 158 D N 2.808 123.344 120.400 0.226 0.000 2.621 158 D HA 0.323 4.963 4.640 0.000 0.000 0.274 158 D C 0.910 177.282 176.300 0.121 0.000 1.215 158 D CA -0.209 53.864 54.000 0.121 0.000 0.810 158 D CB 0.502 41.332 40.800 0.049 0.000 1.248 158 D HN 0.637 nan 8.370 nan 0.000 0.517 159 G N 2.034 110.912 108.800 0.129 0.000 3.757 159 G HA2 -0.306 3.654 3.960 0.000 0.000 0.215 159 G HA3 -0.306 3.654 3.960 0.000 0.000 0.215 159 G C 0.160 175.163 174.900 0.172 0.000 1.411 159 G CA 0.500 45.659 45.100 0.098 0.000 0.896 159 G HN 0.802 nan 8.290 nan 0.000 0.581 160 K N 0.265 120.801 120.400 0.226 0.000 2.378 160 K HA 0.860 5.180 4.320 0.000 0.000 0.244 160 K C -0.078 176.717 176.600 0.325 0.000 1.039 160 K CA -0.310 56.157 56.287 0.300 0.000 0.863 160 K CB 1.913 34.521 32.500 0.179 0.000 1.326 160 K HN 1.235 nan 8.250 nan 0.000 0.460 161 A N 1.058 124.023 122.820 0.243 0.000 2.450 161 A HA 0.432 4.752 4.320 0.000 0.000 0.255 161 A C -0.449 177.156 177.584 0.034 0.000 1.096 161 A CA -0.505 51.552 52.037 0.033 0.000 0.778 161 A CB 0.137 19.123 19.000 -0.022 0.000 1.031 161 A HN 0.380 nan 8.150 nan 0.000 0.494 162 V N 4.067 123.969 119.914 -0.021 0.000 2.540 162 V HA 0.225 4.345 4.120 0.000 0.000 0.302 162 V C 0.401 176.436 176.094 -0.099 0.000 1.035 162 V CA -0.933 61.342 62.300 -0.041 0.000 0.873 162 V CB 1.746 33.554 31.823 -0.024 0.000 0.992 162 V HN 1.004 nan 8.190 nan 0.000 0.428 163 N N 3.372 122.009 118.700 -0.105 0.000 2.431 163 N HA 0.093 4.833 4.740 0.000 0.000 0.265 163 N C -1.267 174.183 175.510 -0.101 0.000 1.184 163 N CA 0.073 53.042 53.050 -0.134 0.000 0.943 163 N CB 0.481 38.888 38.487 -0.133 0.000 1.080 163 N HN 0.758 nan 8.380 nan 0.000 0.477 164 D N 5.446 125.785 120.400 -0.101 0.000 2.328 164 D HA 0.215 4.855 4.640 0.000 0.000 0.243 164 D C -2.053 174.215 176.300 -0.052 0.000 1.324 164 D CA -1.676 52.282 54.000 -0.070 0.000 0.966 164 D CB 1.568 42.328 40.800 -0.068 0.000 1.324 164 D HN 0.339 nan 8.370 nan 0.000 0.549 165 P HA -0.006 nan 4.420 nan 0.000 0.226 165 P C 0.454 177.746 177.300 -0.012 0.000 1.153 165 P CA 0.500 63.578 63.100 -0.037 0.000 0.777 165 P CB 0.557 32.224 31.700 -0.055 0.000 0.794 166 D N -0.419 119.976 120.400 -0.009 0.000 2.363 166 D HA -0.047 4.593 4.640 0.000 0.000 0.226 166 D C 1.861 178.185 176.300 0.041 0.000 1.020 166 D CA 0.670 54.677 54.000 0.011 0.000 0.892 166 D CB -0.245 40.557 40.800 0.004 0.000 0.900 166 D HN 0.275 nan 8.370 nan 0.000 0.531 167 S N -0.474 115.256 115.700 0.050 0.000 2.461 167 S HA 0.109 4.579 4.470 0.000 0.000 0.228 167 S C 1.244 175.977 174.600 0.220 0.000 1.005 167 S CA -0.152 58.107 58.200 0.099 0.000 0.942 167 S CB 0.098 63.330 63.200 0.054 0.000 0.776 167 S HN 0.141 nan 8.310 nan 0.000 0.514 168 A N 2.010 124.943 122.820 0.189 0.000 2.350 168 A HA 0.535 4.855 4.320 0.000 0.000 0.293 168 A C 0.050 177.763 177.584 0.215 0.000 1.231 168 A CA -0.479 51.702 52.037 0.241 0.000 0.883 168 A CB 0.118 19.095 19.000 -0.039 0.000 1.133 168 A HN 0.495 nan 8.150 nan 0.000 0.533 169 K N 1.781 122.411 120.400 0.384 0.000 2.318 169 K HA 0.429 4.749 4.320 0.000 0.000 0.249 169 K C -0.927 175.885 176.600 0.352 0.000 0.942 169 K CA -0.687 55.767 56.287 0.278 0.000 0.808 169 K CB 1.905 34.525 32.500 0.201 0.000 1.189 169 K HN 0.672 nan 8.250 nan 0.000 0.428 170 c N 2.145 120.886 118.600 0.235 0.000 2.657 170 c HA 0.190 4.760 4.570 0.000 0.000 0.420 170 c C 1.123 175.308 174.090 0.158 0.000 1.323 170 c CA -0.645 55.813 56.329 0.215 0.000 1.894 170 c CB -0.599 41.995 42.510 0.139 0.000 2.681 170 c HN 0.830 nan 8.230 nan 0.000 0.613 171 A N 3.348 126.250 122.820 0.136 0.000 2.546 171 A HA 0.456 4.776 4.320 0.000 0.000 0.243 171 A C 1.399 179.019 177.584 0.060 0.000 1.063 171 A CA 0.887 52.967 52.037 0.071 0.000 0.757 171 A CB -0.621 18.404 19.000 0.041 0.000 0.991 171 A HN 2.240 nan 8.150 nan 0.000 0.503 172 G N 1.717 110.545 108.800 0.046 0.000 4.365 172 G HA2 -0.358 3.602 3.960 0.000 0.000 0.214 172 G HA3 -0.358 3.602 3.960 0.000 0.000 0.214 172 G C 1.519 176.444 174.900 0.042 0.000 1.450 172 G CA 1.148 46.270 45.100 0.037 0.000 0.937 172 G HN 2.044 nan 8.290 nan 0.000 0.625 173 T N -1.424 113.159 114.554 0.049 0.000 2.985 173 T HA 0.132 4.482 4.350 0.000 0.000 0.266 173 T C 1.422 176.154 174.700 0.053 0.000 1.076 173 T CA 1.547 63.675 62.100 0.046 0.000 1.135 173 T CB -0.177 68.719 68.868 0.047 0.000 0.890 173 T HN 1.291 nan 8.240 nan 0.000 0.480 174 N N 1.355 120.097 118.700 0.070 0.000 2.878 174 N HA -0.132 4.608 4.740 0.000 0.000 0.247 174 N C -0.106 175.448 175.510 0.074 0.000 1.021 174 N CA 1.386 54.483 53.050 0.079 0.000 0.873 174 N CB -2.082 36.443 38.487 0.063 0.000 1.128 174 N HN 0.918 nan 8.380 nan 0.000 0.571 175 T N -1.646 112.950 114.554 0.069 0.000 2.913 175 T HA 0.486 4.836 4.350 0.000 0.000 0.297 175 T C -2.541 172.199 174.700 0.067 0.000 1.029 175 T CA -1.366 60.768 62.100 0.057 0.000 1.104 175 T CB 1.681 70.577 68.868 0.046 0.000 0.964 175 T HN -0.123 nan 8.240 nan 0.000 0.532 176 P HA 0.109 nan 4.420 nan 0.000 0.264 176 P C 1.173 178.493 177.300 0.034 0.000 1.193 176 P CA -0.335 62.792 63.100 0.046 0.000 0.763 176 P CB 0.464 32.178 31.700 0.024 0.000 0.810 177 V N 4.695 124.624 119.914 0.024 0.000 2.380 177 V HA -0.293 3.828 4.120 0.000 0.000 0.251 177 V C 2.343 178.420 176.094 -0.030 0.000 1.063 177 V CA 2.394 64.682 62.300 -0.020 0.000 1.055 177 V CB -1.088 30.648 31.823 -0.145 0.000 0.657 177 V HN 0.668 nan 8.190 nan 0.000 0.455 178 R N 1.177 121.659 120.500 -0.029 0.000 2.237 178 R HA 0.053 4.393 4.340 0.000 0.000 0.219 178 R C 1.887 178.176 176.300 -0.018 0.000 1.080 178 R CA 1.371 57.454 56.100 -0.028 0.000 0.995 178 R CB -0.468 29.814 30.300 -0.031 0.000 0.875 178 R HN 0.403 nan 8.270 nan 0.000 0.462 179 A N 1.377 124.194 122.820 -0.006 0.000 2.218 179 A HA 0.220 4.540 4.320 0.000 0.000 0.209 179 A C 0.683 178.270 177.584 0.005 0.000 1.168 179 A CA -0.217 51.820 52.037 -0.001 0.000 0.804 179 A CB 0.260 19.263 19.000 0.004 0.000 0.834 179 A HN 0.111 nan 8.150 nan 0.000 0.482 180 V N 2.424 122.343 119.914 0.008 0.000 2.599 180 V HA 0.167 4.287 4.120 0.000 0.000 0.300 180 V C 1.031 177.132 176.094 0.012 0.000 1.034 180 V CA 0.746 63.055 62.300 0.016 0.000 1.115 180 V CB 0.504 32.340 31.823 0.022 0.000 0.934 180 V HN 0.589 nan 8.190 nan 0.000 0.485 181 T N 1.026 115.588 114.554 0.014 0.000 2.837 181 T HA 0.298 4.648 4.350 0.000 0.000 0.285 181 T C 0.912 175.622 174.700 0.016 0.000 0.984 181 T CA -0.513 61.594 62.100 0.012 0.000 1.049 181 T CB 1.453 70.327 68.868 0.010 0.000 0.947 181 T HN 0.770 nan 8.240 nan 0.000 0.472 182 E N 2.058 122.267 120.200 0.016 0.000 2.130 182 E HA -0.207 4.143 4.350 0.000 0.000 0.196 182 E C 2.201 178.812 176.600 0.019 0.000 0.998 182 E CA 1.322 57.733 56.400 0.020 0.000 0.806 182 E CB -0.421 29.291 29.700 0.020 0.000 0.738 182 E HN 0.899 nan 8.360 nan 0.000 0.459 183 A N 0.737 123.566 122.820 0.016 0.000 1.972 183 A HA -0.173 4.147 4.320 0.000 0.000 0.219 183 A C 2.226 179.820 177.584 0.016 0.000 1.169 183 A CA 1.762 53.807 52.037 0.015 0.000 0.635 183 A CB -0.573 18.433 19.000 0.012 0.000 0.810 183 A HN 0.411 nan 8.150 nan 0.000 0.446 184 S N -0.417 115.294 115.700 0.018 0.000 2.555 184 S HA 0.027 4.497 4.470 0.000 0.000 0.230 184 S C 0.946 175.561 174.600 0.025 0.000 0.978 184 S CA 0.819 59.031 58.200 0.021 0.000 0.934 184 S CB -1.090 62.123 63.200 0.022 0.000 0.766 184 S HN 0.751 nan 8.310 nan 0.000 0.533 185 T N -0.877 113.693 114.554 0.026 0.000 2.943 185 T HA 0.666 5.016 4.350 0.000 0.000 0.284 185 T C -0.467 174.249 174.700 0.026 0.000 1.015 185 T CA -0.699 61.419 62.100 0.030 0.000 1.042 185 T CB 1.727 70.616 68.868 0.034 0.000 1.055 185 T HN 0.099 nan 8.240 nan 0.000 0.500 186 S N 1.274 116.991 115.700 0.027 0.000 2.538 186 S HA 0.564 5.034 4.470 0.000 0.000 0.288 186 S C -2.047 172.568 174.600 0.024 0.000 1.108 186 S CA -1.848 56.365 58.200 0.023 0.000 0.971 186 S CB 1.897 65.109 63.200 0.020 0.000 1.041 186 S HN 0.641 nan 8.310 nan 0.000 0.483 187 P HA 0.009 nan 4.420 nan 0.000 0.225 187 P C 0.958 178.268 177.300 0.017 0.000 1.156 187 P CA 0.659 63.771 63.100 0.019 0.000 0.787 187 P CB -0.058 31.652 31.700 0.016 0.000 0.802 188 S N -1.128 114.581 115.700 0.016 0.000 2.575 188 S HA 0.136 4.606 4.470 0.000 0.000 0.215 188 S C 1.163 175.772 174.600 0.015 0.000 0.966 188 S CA -0.124 58.084 58.200 0.013 0.000 0.911 188 S CB -0.560 62.647 63.200 0.011 0.000 0.780 188 S HN 0.077 nan 8.310 nan 0.000 0.514 189 K N 1.272 121.683 120.400 0.019 0.000 3.101 189 K HA 0.389 4.710 4.320 0.000 0.000 0.229 189 K C -0.862 175.753 176.600 0.024 0.000 1.232 189 K CA -0.313 55.986 56.287 0.021 0.000 1.210 189 K CB -0.108 32.407 32.500 0.023 0.000 1.284 189 K HN 0.368 nan 8.250 nan 0.000 0.448 190 c N 0.000 118.613 118.600 0.021 0.000 2.653 190 c HA 0.000 4.570 4.570 0.000 0.000 0.325 190 c CA 0.000 56.343 56.329 0.024 0.000 1.963 190 c CB 0.000 42.525 42.510 0.025 0.000 2.134 190 c HN 0.000 nan 8.230 nan 0.000 0.568