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 2f1d_1_L DATA FIRST_RESID 10 DATA SEQUENCE GRIGEVKRVT KETNVSVKIN LDGTGVADSS SGIPFLDHML DQLASHGLFD DATA SEQUENCE VHVRATGDVH IDDHHTNEDI ALAIGTALLK ALGERKGINR FGDFTAPLDE DATA SEQUENCE ALIHVSLDLS GRPYLGYNLE IPTQRVGTYD TQLVEHFFQS LVNTSGMTLH DATA SEQUENCE IRQLAGENSH HIIEATFKAF ARALRQATET DPR 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.910 174.900 0.017 0.000 0.946 10 G CA 0.000 45.108 45.100 0.013 0.000 0.502 11 R N 0.472 120.988 120.500 0.026 0.000 2.229 11 R HA 0.647 4.987 4.340 0.000 0.000 0.332 11 R C -0.863 175.457 176.300 0.034 0.000 0.989 11 R CA -0.282 55.835 56.100 0.029 0.000 0.842 11 R CB 1.312 31.634 30.300 0.036 0.000 1.119 11 R HN 0.278 nan 8.270 nan 0.000 0.456 12 I N 1.560 122.144 120.570 0.023 0.000 2.545 12 I HA 0.374 4.544 4.170 0.000 0.000 0.292 12 I C 0.201 176.327 176.117 0.015 0.000 1.040 12 I CA -0.693 60.621 61.300 0.023 0.000 1.068 12 I CB 2.329 40.339 38.000 0.016 0.000 1.251 12 I HN 0.681 nan 8.210 nan 0.000 0.424 13 G N 4.662 113.472 108.800 0.016 0.000 2.417 13 G HA2 0.545 4.505 3.960 0.000 0.000 0.320 13 G HA3 0.545 4.505 3.960 0.000 0.000 0.320 13 G C -0.985 173.925 174.900 0.018 0.000 1.204 13 G CA -0.283 44.823 45.100 0.010 0.000 0.923 13 G HN 0.622 nan 8.290 nan 0.000 0.466 14 E N 1.062 121.271 120.200 0.014 0.000 2.222 14 E HA 0.617 4.967 4.350 0.000 0.000 0.267 14 E C -1.230 175.380 176.600 0.016 0.000 0.884 14 E CA -0.609 55.803 56.400 0.021 0.000 0.764 14 E CB 2.699 32.407 29.700 0.014 0.000 1.169 14 E HN 0.259 nan 8.360 nan 0.000 0.413 15 V N 1.903 121.830 119.914 0.022 0.000 2.851 15 V HA 0.613 4.733 4.120 0.000 0.000 0.307 15 V C -0.739 175.366 176.094 0.019 0.000 1.129 15 V CA -0.811 61.496 62.300 0.012 0.000 0.932 15 V CB 1.750 33.574 31.823 0.001 0.000 1.024 15 V HN 0.666 nan 8.190 nan 0.000 0.426 16 K N 3.354 123.762 120.400 0.013 0.000 2.535 16 K HA 0.845 5.165 4.320 0.000 0.000 0.253 16 K C -0.666 175.937 176.600 0.006 0.000 0.953 16 K CA -0.795 55.501 56.287 0.015 0.000 0.863 16 K CB 1.846 34.357 32.500 0.018 0.000 1.111 16 K HN 0.699 nan 8.250 nan 0.000 0.431 17 R N 1.689 122.191 120.500 0.003 0.000 2.513 17 R HA 0.660 5.000 4.340 0.000 0.000 0.301 17 R C -1.718 174.580 176.300 -0.002 0.000 0.968 17 R CA -0.661 55.437 56.100 -0.004 0.000 0.872 17 R CB 1.943 32.236 30.300 -0.012 0.000 1.177 17 R HN 0.418 nan 8.270 nan 0.000 0.444 18 V N 3.795 123.707 119.914 -0.003 0.000 2.447 18 V HA 0.281 4.401 4.120 0.000 0.000 0.292 18 V C 0.423 176.515 176.094 -0.004 0.000 1.021 18 V CA -0.699 61.601 62.300 0.000 0.000 0.850 18 V CB 1.521 33.346 31.823 0.004 0.000 1.005 18 V HN 0.966 nan 8.190 nan 0.000 0.426 19 T N 1.393 115.943 114.554 -0.006 0.000 2.876 19 T HA 0.604 4.954 4.350 0.000 0.000 0.277 19 T C 1.485 176.180 174.700 -0.008 0.000 0.997 19 T CA 0.229 62.321 62.100 -0.014 0.000 0.966 19 T CB 1.502 70.353 68.868 -0.029 0.000 1.312 19 T HN 0.607 nan 8.240 nan 0.000 0.598 20 K N -0.096 120.293 120.400 -0.018 0.000 2.147 20 K HA -0.036 4.284 4.320 0.000 0.000 0.205 20 K C 1.882 178.489 176.600 0.012 0.000 1.049 20 K CA 2.176 58.458 56.287 -0.009 0.000 0.936 20 K CB -1.136 31.351 32.500 -0.023 0.000 0.722 20 K HN 0.853 nan 8.250 nan 0.000 0.446 21 E N -0.721 119.484 120.200 0.008 0.000 2.330 21 E HA 0.095 4.445 4.350 0.000 0.000 0.200 21 E C 0.794 177.442 176.600 0.080 0.000 0.922 21 E CA 0.793 57.231 56.400 0.063 0.000 0.935 21 E CB 1.073 30.807 29.700 0.057 0.000 0.917 21 E HN 0.640 nan 8.360 nan 0.000 0.491 22 T N -1.439 113.143 114.554 0.047 0.000 2.906 22 T HA 0.473 4.823 4.350 0.000 0.000 0.295 22 T C -0.743 173.973 174.700 0.026 0.000 1.075 22 T CA -1.024 61.103 62.100 0.045 0.000 1.005 22 T CB 1.659 70.551 68.868 0.040 0.000 1.136 22 T HN -0.130 nan 8.240 nan 0.000 0.498 23 N N 1.668 120.383 118.700 0.024 0.000 2.690 23 N HA 0.369 5.109 4.740 0.000 0.000 0.255 23 N C -1.440 174.078 175.510 0.013 0.000 1.195 23 N CA -0.183 52.878 53.050 0.017 0.000 0.790 23 N CB 1.410 39.908 38.487 0.019 0.000 1.216 23 N HN 0.546 nan 8.380 nan 0.000 0.528 24 V N 1.095 121.014 119.914 0.009 0.000 2.612 24 V HA 0.612 4.732 4.120 0.000 0.000 0.301 24 V C 0.184 176.284 176.094 0.010 0.000 1.046 24 V CA -0.486 61.816 62.300 0.004 0.000 0.946 24 V CB 1.701 33.522 31.823 -0.004 0.000 1.003 24 V HN 0.592 nan 8.190 nan 0.000 0.459 25 S N 3.167 118.874 115.700 0.012 0.000 2.546 25 S HA 0.825 5.295 4.470 0.000 0.000 0.272 25 S C -1.557 173.072 174.600 0.048 0.000 1.140 25 S CA -0.409 57.816 58.200 0.042 0.000 0.920 25 S CB 1.761 65.005 63.200 0.073 0.000 1.083 25 S HN 0.511 nan 8.310 nan 0.000 0.476 26 V N 2.364 122.329 119.914 0.084 0.000 3.012 26 V HA 0.974 5.094 4.120 0.000 0.000 0.307 26 V C -0.451 175.718 176.094 0.126 0.000 1.166 26 V CA -0.442 61.910 62.300 0.086 0.000 0.974 26 V CB 2.056 33.898 31.823 0.032 0.000 1.040 26 V HN 1.220 nan 8.190 nan 0.000 0.428 27 K N 3.763 124.251 120.400 0.146 0.000 2.616 27 K HA 0.823 5.143 4.320 0.000 0.000 0.255 27 K C -1.585 175.075 176.600 0.100 0.000 0.995 27 K CA -0.273 56.083 56.287 0.116 0.000 0.860 27 K CB 1.431 34.000 32.500 0.115 0.000 1.264 27 K HN 0.657 nan 8.250 nan 0.000 0.451 28 I N 2.100 122.708 120.570 0.062 0.000 2.466 28 I HA 0.399 4.569 4.170 0.000 0.000 0.289 28 I C -0.717 175.441 176.117 0.069 0.000 1.026 28 I CA -1.263 60.073 61.300 0.060 0.000 1.078 28 I CB 2.353 40.354 38.000 0.002 0.000 1.249 28 I HN 0.698 nan 8.210 nan 0.000 0.429 29 N N 6.479 125.245 118.700 0.109 0.000 2.469 29 N HA 0.366 5.106 4.740 0.000 0.000 0.253 29 N C 0.375 176.003 175.510 0.197 0.000 0.970 29 N CA -0.376 52.740 53.050 0.109 0.000 0.940 29 N CB 1.438 39.974 38.487 0.081 0.000 1.128 29 N HN 0.595 nan 8.380 nan 0.000 0.503 30 L N 1.159 122.493 121.223 0.185 0.000 2.465 30 L HA 0.096 4.436 4.340 0.000 0.000 0.224 30 L C -0.098 176.881 176.870 0.182 0.000 1.145 30 L CA 0.813 55.832 54.840 0.300 0.000 0.834 30 L CB 0.053 42.222 42.059 0.184 0.000 0.944 30 L HN 0.405 nan 8.230 nan 0.000 0.451 31 D N 0.727 121.181 120.400 0.091 0.000 2.795 31 D HA 0.282 4.922 4.640 0.000 0.000 0.335 31 D C 0.487 176.791 176.300 0.006 0.000 1.262 31 D CA 0.099 54.111 54.000 0.020 0.000 0.885 31 D CB 1.174 41.982 40.800 0.014 0.000 1.047 31 D HN 0.112 nan 8.370 nan 0.000 0.500 32 G N -0.202 108.598 108.800 -0.000 0.000 2.671 32 G HA2 0.377 4.337 3.960 0.000 0.000 0.275 32 G HA3 0.377 4.337 3.960 0.000 0.000 0.275 32 G C 0.724 175.596 174.900 -0.047 0.000 1.368 32 G CA -0.277 44.821 45.100 -0.003 0.000 1.044 32 G HN 0.122 nan 8.290 nan 0.000 0.543 33 T N -3.995 110.537 114.554 -0.036 0.000 3.145 33 T HA 0.437 4.787 4.350 0.000 0.000 0.281 33 T C 1.149 175.816 174.700 -0.055 0.000 1.003 33 T CA 0.966 63.033 62.100 -0.054 0.000 0.901 33 T CB -0.012 68.833 68.868 -0.038 0.000 1.112 33 T HN 2.250 nan 8.240 nan 0.000 0.535 34 G N 1.079 109.855 108.800 -0.040 0.000 2.414 34 G HA2 -0.133 3.827 3.960 0.000 0.000 0.256 34 G HA3 -0.133 3.827 3.960 0.000 0.000 0.256 34 G C -0.291 174.611 174.900 0.003 0.000 1.128 34 G CA -0.267 44.819 45.100 -0.024 0.000 0.944 34 G HN 0.734 nan 8.290 nan 0.000 0.500 35 V N 0.216 120.146 119.914 0.026 0.000 2.465 35 V HA 0.720 4.840 4.120 0.000 0.000 0.279 35 V C 0.834 176.958 176.094 0.049 0.000 1.045 35 V CA 0.084 62.403 62.300 0.031 0.000 0.938 35 V CB 1.644 33.488 31.823 0.034 0.000 0.986 35 V HN 1.389 nan 8.190 nan 0.000 0.467 36 A N 3.356 126.197 122.820 0.036 0.000 2.277 36 A HA 0.633 4.953 4.320 0.000 0.000 0.318 36 A C -0.317 177.286 177.584 0.032 0.000 1.339 36 A CA -0.294 51.762 52.037 0.032 0.000 0.875 36 A CB 0.310 19.317 19.000 0.011 0.000 1.158 36 A HN 0.748 nan 8.150 nan 0.000 0.514 37 D N 1.849 122.275 120.400 0.042 0.000 2.613 37 D HA 0.339 4.979 4.640 0.000 0.000 0.312 37 D C -0.923 175.358 176.300 -0.031 0.000 1.202 37 D CA 0.158 54.186 54.000 0.046 0.000 0.825 37 D CB 0.492 41.383 40.800 0.152 0.000 1.113 37 D HN 0.191 nan 8.370 nan 0.000 0.502 38 S N 0.441 116.114 115.700 -0.044 0.000 2.596 38 S HA 0.511 4.981 4.470 0.000 0.000 0.318 38 S C -0.726 173.834 174.600 -0.067 0.000 1.097 38 S CA -0.692 57.462 58.200 -0.077 0.000 1.080 38 S CB 1.635 64.796 63.200 -0.065 0.000 0.991 38 S HN 0.139 nan 8.310 nan 0.000 0.471 39 S N 2.013 117.666 115.700 -0.079 0.000 2.707 39 S HA 0.479 4.949 4.470 0.000 0.000 0.312 39 S C 0.551 175.121 174.600 -0.051 0.000 1.116 39 S CA -0.604 57.564 58.200 -0.053 0.000 1.078 39 S CB 0.484 63.661 63.200 -0.038 0.000 0.997 39 S HN 0.672 nan 8.310 nan 0.000 0.477 40 S N 2.777 118.455 115.700 -0.037 0.000 2.559 40 S HA 0.467 4.937 4.470 0.000 0.000 0.226 40 S C 1.411 176.012 174.600 0.002 0.000 1.030 40 S CA 0.297 58.485 58.200 -0.020 0.000 0.956 40 S CB 0.533 63.723 63.200 -0.016 0.000 0.900 40 S HN 1.713 nan 8.310 nan 0.000 0.510 41 G N 1.538 110.339 108.800 0.003 0.000 2.213 41 G HA2 -0.168 3.792 3.960 0.000 0.000 0.226 41 G HA3 -0.168 3.792 3.960 0.000 0.000 0.226 41 G C -0.105 174.811 174.900 0.028 0.000 0.992 41 G CA -0.070 45.042 45.100 0.021 0.000 0.632 41 G HN 0.551 nan 8.290 nan 0.000 0.511 42 I N 1.481 122.058 120.570 0.013 0.000 2.437 42 I HA 0.309 4.479 4.170 0.000 0.000 0.279 42 I C -1.614 174.483 176.117 -0.034 0.000 1.028 42 I CA -2.327 58.981 61.300 0.013 0.000 1.142 42 I CB 2.196 40.208 38.000 0.020 0.000 1.266 42 I HN -0.173 nan 8.210 nan 0.000 0.461 43 P HA -0.155 nan 4.420 nan 0.000 0.218 43 P C 1.470 178.739 177.300 -0.052 0.000 1.149 43 P CA 1.237 64.322 63.100 -0.026 0.000 0.817 43 P CB 0.185 31.885 31.700 0.001 0.000 0.785 44 F N -0.384 119.450 119.950 -0.193 0.000 2.293 44 F HA -0.031 4.496 4.527 0.000 0.000 0.297 44 F C 1.909 177.448 175.800 -0.435 0.000 1.089 44 F CA 0.587 58.430 58.000 -0.261 0.000 1.377 44 F CB -0.391 38.442 39.000 -0.278 0.000 1.051 44 F HN -0.243 nan 8.300 nan 0.000 0.511 45 L N 0.248 121.250 121.223 -0.368 0.000 2.156 45 L HA -0.124 4.216 4.340 0.000 0.000 0.208 45 L C 1.794 178.453 176.870 -0.351 0.000 1.095 45 L CA 1.666 56.242 54.840 -0.440 0.000 0.770 45 L CB -0.934 40.930 42.059 -0.326 0.000 0.914 45 L HN -0.022 nan 8.230 nan 0.000 0.439 46 D N -1.215 119.047 120.400 -0.229 0.000 2.084 46 D HA -0.253 4.387 4.640 0.000 0.000 0.194 46 D C 2.018 178.195 176.300 -0.206 0.000 0.990 46 D CA 1.612 55.513 54.000 -0.166 0.000 0.826 46 D CB -0.184 40.558 40.800 -0.097 0.000 0.971 46 D HN 0.480 nan 8.370 nan 0.000 0.453 47 H N -0.129 118.720 119.070 -0.368 0.000 2.422 47 H HA -0.055 4.501 4.556 0.000 0.000 0.298 47 H C 1.862 176.891 175.328 -0.498 0.000 1.098 47 H CA 1.346 57.151 56.048 -0.405 0.000 1.315 47 H CB 0.017 29.473 29.762 -0.510 0.000 1.382 47 H HN -0.008 nan 8.280 nan 0.000 0.523 48 M N -0.571 118.577 119.600 -0.752 0.000 2.288 48 M HA -0.041 4.439 4.480 0.000 0.000 0.266 48 M C 2.274 178.146 176.300 -0.714 0.000 1.072 48 M CA 0.871 55.514 55.300 -1.095 0.000 1.132 48 M CB -0.624 30.781 32.600 -1.991 0.000 1.386 48 M HN 0.325 nan 8.290 nan 0.000 0.432 49 L N -0.078 120.877 121.223 -0.448 0.000 2.141 49 L HA -0.195 4.145 4.340 0.000 0.000 0.209 49 L C 1.870 178.695 176.870 -0.076 0.000 1.094 49 L CA 0.733 55.487 54.840 -0.144 0.000 0.763 49 L CB -0.655 41.353 42.059 -0.085 0.000 0.908 49 L HN 0.232 nan 8.230 nan 0.000 0.437 50 D N -0.447 119.865 120.400 -0.147 0.000 2.178 50 D HA -0.151 4.489 4.640 0.000 0.000 0.202 50 D C 2.327 178.585 176.300 -0.069 0.000 0.974 50 D CA 0.863 54.808 54.000 -0.092 0.000 0.841 50 D CB -0.045 40.691 40.800 -0.107 0.000 0.953 50 D HN 0.343 nan 8.370 nan 0.000 0.478 51 Q N 0.149 119.858 119.800 -0.151 0.000 2.083 51 Q HA -0.056 4.284 4.340 0.000 0.000 0.198 51 Q C 2.377 178.478 176.000 0.168 0.000 0.969 51 Q CA 0.312 56.111 55.803 -0.007 0.000 0.838 51 Q CB -0.413 28.211 28.738 -0.191 0.000 0.900 51 Q HN 0.273 nan 8.270 nan 0.000 0.436 52 L N 0.998 122.323 121.223 0.170 0.000 2.079 52 L HA -0.119 4.221 4.340 0.000 0.000 0.210 52 L C 2.112 179.168 176.870 0.310 0.000 1.081 52 L CA 2.137 57.161 54.840 0.307 0.000 0.752 52 L CB -0.729 41.551 42.059 0.368 0.000 0.896 52 L HN 0.108 nan 8.230 nan 0.000 0.433 53 A N -1.582 121.362 122.820 0.208 0.000 1.872 53 A HA -0.162 4.158 4.320 0.000 0.000 0.214 53 A C 2.500 180.135 177.584 0.085 0.000 1.187 53 A CA 1.680 53.825 52.037 0.180 0.000 0.614 53 A CB -1.088 17.976 19.000 0.107 0.000 0.826 53 A HN 0.530 nan 8.150 nan 0.000 0.442 54 S N -1.208 114.531 115.700 0.064 0.000 2.355 54 S HA -0.164 4.306 4.470 0.000 0.000 0.222 54 S C 1.853 176.367 174.600 -0.145 0.000 1.031 54 S CA 1.300 59.471 58.200 -0.049 0.000 0.993 54 S CB -0.526 62.646 63.200 -0.046 0.000 0.859 54 S HN 0.724 nan 8.310 nan 0.000 0.453 55 H N -1.064 117.983 119.070 -0.038 0.000 2.563 55 H HA 0.217 4.773 4.556 0.000 0.000 0.264 55 H C 1.917 177.160 175.328 -0.141 0.000 0.957 55 H CA 0.791 56.795 56.048 -0.073 0.000 1.173 55 H CB 0.062 29.807 29.762 -0.028 0.000 1.420 55 H HN 0.546 nan 8.280 nan 0.000 0.551 56 G N 0.180 108.941 108.800 -0.064 0.000 2.939 56 G HA2 0.167 4.127 3.960 0.000 0.000 0.216 56 G HA3 0.167 4.127 3.960 0.000 0.000 0.216 56 G C 0.648 175.060 174.900 -0.814 0.000 1.125 56 G CA -0.288 44.558 45.100 -0.423 0.000 0.766 56 G HN 0.313 nan 8.290 nan 0.000 0.541 57 L N -0.110 120.840 121.223 -0.455 0.000 3.597 57 L HA -0.167 4.173 4.340 0.000 0.000 0.440 57 L C -0.554 176.055 176.870 -0.434 0.000 1.277 57 L CA -0.223 54.398 54.840 -0.365 0.000 0.852 57 L CB -2.224 39.654 42.059 -0.301 0.000 1.708 57 L HN 0.143 nan 8.230 nan 0.000 0.885 58 F N -0.540 119.401 119.950 -0.016 0.000 2.399 58 F HA 0.433 4.960 4.527 0.000 0.000 0.328 58 F C 1.052 176.857 175.800 0.009 0.000 1.084 58 F CA -0.791 57.207 58.000 -0.003 0.000 1.053 58 F CB 0.755 39.758 39.000 0.004 0.000 1.209 58 F HN -0.066 nan 8.300 nan 0.000 0.502 59 D N 2.154 122.675 120.400 0.202 0.000 2.359 59 D HA 0.309 4.949 4.640 0.000 0.000 0.230 59 D C -0.663 175.725 176.300 0.146 0.000 1.118 59 D CA -0.008 54.071 54.000 0.131 0.000 0.844 59 D CB 1.722 42.574 40.800 0.086 0.000 1.059 59 D HN 0.066 nan 8.370 nan 0.000 0.493 60 V N 3.701 123.697 119.914 0.137 0.000 2.370 60 V HA 0.138 4.258 4.120 0.000 0.000 0.283 60 V C 0.055 176.229 176.094 0.133 0.000 1.023 60 V CA -0.639 61.734 62.300 0.123 0.000 0.857 60 V CB 1.442 33.329 31.823 0.107 0.000 0.985 60 V HN 0.537 nan 8.190 nan 0.000 0.443 61 H N 5.125 124.217 119.070 0.038 0.000 2.762 61 H HA 0.634 5.190 4.556 0.000 0.000 0.310 61 H C -1.612 173.731 175.328 0.026 0.000 1.004 61 H CA -0.287 55.777 56.048 0.027 0.000 1.267 61 H CB 1.745 31.520 29.762 0.022 0.000 1.437 61 H HN 0.436 nan 8.280 nan 0.000 0.498 62 V N 5.214 124.942 119.914 -0.309 0.000 2.815 62 V HA 0.531 4.651 4.120 0.000 0.000 0.314 62 V C -0.095 175.783 176.094 -0.359 0.000 1.064 62 V CA -0.871 61.282 62.300 -0.244 0.000 0.952 62 V CB 2.120 33.894 31.823 -0.083 0.000 1.020 62 V HN 0.743 nan 8.190 nan 0.000 0.439 63 R N 1.710 122.080 120.500 -0.216 0.000 2.983 63 R HA 0.654 4.994 4.340 0.000 0.000 0.290 63 R C -1.216 175.050 176.300 -0.057 0.000 1.327 63 R CA 0.157 56.165 56.100 -0.153 0.000 1.062 63 R CB 1.348 31.544 30.300 -0.173 0.000 1.307 63 R HN 1.062 nan 8.270 nan 0.000 0.389 64 A N 1.720 124.519 122.820 -0.034 0.000 2.515 64 A HA 0.889 5.209 4.320 0.000 0.000 0.296 64 A C -1.119 176.470 177.584 0.007 0.000 1.094 64 A CA -0.671 51.363 52.037 -0.006 0.000 0.718 64 A CB 2.215 21.215 19.000 0.001 0.000 1.307 64 A HN 0.439 nan 8.150 nan 0.000 0.408 65 T N -0.020 114.546 114.554 0.020 0.000 2.952 65 T HA 0.774 5.124 4.350 0.000 0.000 0.305 65 T C -0.098 174.632 174.700 0.050 0.000 1.064 65 T CA 0.018 62.137 62.100 0.032 0.000 1.008 65 T CB 1.865 70.749 68.868 0.026 0.000 1.078 65 T HN 1.741 nan 8.240 nan 0.000 0.459 66 G N 0.627 109.469 108.800 0.071 0.000 2.600 66 G HA2 0.522 4.482 3.960 0.000 0.000 0.293 66 G HA3 0.522 4.482 3.960 0.000 0.000 0.293 66 G C -1.596 173.393 174.900 0.149 0.000 1.408 66 G CA -0.971 44.191 45.100 0.102 0.000 0.782 66 G HN 0.616 nan 8.290 nan 0.000 0.482 67 D N 0.812 121.316 120.400 0.173 0.000 2.826 67 D HA 0.187 4.827 4.640 0.000 0.000 0.229 67 D C 1.585 177.910 176.300 0.041 0.000 1.091 67 D CA -0.250 53.861 54.000 0.186 0.000 1.061 67 D CB 0.699 41.513 40.800 0.024 0.000 1.155 67 D HN 0.127 nan 8.370 nan 0.000 0.450 68 V N 1.232 121.249 119.914 0.172 0.000 2.759 68 V HA -0.250 3.870 4.120 0.000 0.000 0.256 68 V C 2.335 178.470 176.094 0.069 0.000 1.080 68 V CA 1.344 63.694 62.300 0.083 0.000 1.101 68 V CB -0.866 31.012 31.823 0.093 0.000 0.698 68 V HN 0.685 nan 8.190 nan 0.000 0.477 69 H N -0.503 118.567 119.070 0.000 0.000 2.518 69 H HA -0.042 4.514 4.556 0.000 0.000 0.289 69 H C 1.944 177.264 175.328 -0.013 0.000 1.051 69 H CA 1.562 57.609 56.048 -0.003 0.000 1.280 69 H CB -0.255 29.509 29.762 0.003 0.000 1.380 69 H HN 0.437 nan 8.280 nan 0.000 0.566 70 I N -0.157 120.088 120.570 -0.541 0.000 2.368 70 I HA 0.036 4.206 4.170 0.000 0.000 0.238 70 I C 0.286 176.272 176.117 -0.219 0.000 1.076 70 I CA 0.832 61.896 61.300 -0.394 0.000 1.397 70 I CB 0.248 37.973 38.000 -0.458 0.000 1.141 70 I HN 0.109 nan 8.210 nan 0.000 0.430 71 D N -1.025 119.248 120.400 -0.212 0.000 2.683 71 D HA 0.099 4.739 4.640 0.000 0.000 0.246 71 D C -1.149 175.088 176.300 -0.105 0.000 1.238 71 D CA -0.401 53.508 54.000 -0.152 0.000 0.759 71 D CB 1.470 42.141 40.800 -0.216 0.000 1.349 71 D HN -0.106 nan 8.370 nan 0.000 0.426 72 D N -0.195 120.186 120.400 -0.032 0.000 2.340 72 D HA 0.023 4.663 4.640 0.000 0.000 0.220 72 D C 1.318 177.619 176.300 0.002 0.000 1.039 72 D CA 0.327 54.339 54.000 0.019 0.000 0.866 72 D CB -0.035 40.832 40.800 0.111 0.000 0.913 72 D HN 0.459 nan 8.370 nan 0.000 0.523 73 H N 0.538 119.528 119.070 -0.134 0.000 2.267 73 H HA -0.120 4.436 4.556 0.000 0.000 0.297 73 H C 1.652 176.949 175.328 -0.051 0.000 1.080 73 H CA 2.081 58.061 56.048 -0.114 0.000 1.278 73 H CB 0.079 29.769 29.762 -0.120 0.000 1.365 73 H HN 0.328 nan 8.280 nan 0.000 0.489 74 H N -1.752 117.368 119.070 0.083 0.000 2.353 74 H HA -0.091 4.465 4.556 0.000 0.000 0.300 74 H C 2.029 177.329 175.328 -0.046 0.000 1.090 74 H CA 1.251 57.312 56.048 0.020 0.000 1.327 74 H CB 0.102 29.890 29.762 0.043 0.000 1.383 74 H HN 0.361 nan 8.280 nan 0.000 0.508 75 T N 0.459 115.067 114.554 0.089 0.000 2.904 75 T HA -0.155 4.195 4.350 0.000 0.000 0.267 75 T C 1.839 176.551 174.700 0.019 0.000 1.059 75 T CA 0.926 63.056 62.100 0.051 0.000 1.137 75 T CB -0.155 68.748 68.868 0.057 0.000 0.879 75 T HN 0.439 nan 8.240 nan 0.000 0.467 76 N N 1.213 119.908 118.700 -0.008 0.000 2.106 76 N HA -0.143 4.597 4.740 0.000 0.000 0.188 76 N C 1.998 177.438 175.510 -0.116 0.000 1.029 76 N CA 1.430 54.487 53.050 0.011 0.000 0.848 76 N CB -0.044 38.445 38.487 0.005 0.000 1.007 76 N HN 0.549 nan 8.380 nan 0.000 0.423 77 E N 0.130 120.146 120.200 -0.307 0.000 2.106 77 E HA -0.153 4.197 4.350 0.000 0.000 0.192 77 E C 0.973 177.448 176.600 -0.207 0.000 0.984 77 E CA 1.237 57.396 56.400 -0.403 0.000 0.806 77 E CB 0.063 29.448 29.700 -0.525 0.000 0.750 77 E HN 0.300 nan 8.360 nan 0.000 0.458 78 D N 0.141 120.471 120.400 -0.115 0.000 2.224 78 D HA -0.070 4.570 4.640 0.000 0.000 0.205 78 D C 1.942 178.197 176.300 -0.074 0.000 0.965 78 D CA 0.663 54.619 54.000 -0.074 0.000 0.852 78 D CB 0.052 40.835 40.800 -0.028 0.000 0.947 78 D HN 0.334 nan 8.370 nan 0.000 0.494 79 I N 1.027 121.560 120.570 -0.061 0.000 2.353 79 I HA -0.160 4.010 4.170 0.000 0.000 0.248 79 I C 2.423 178.459 176.117 -0.135 0.000 1.119 79 I CA 0.659 61.937 61.300 -0.037 0.000 1.417 79 I CB -0.016 38.019 38.000 0.057 0.000 1.078 79 I HN -0.101 nan 8.210 nan 0.000 0.421 80 A N 0.651 123.289 122.820 -0.304 0.000 1.929 80 A HA -0.073 4.247 4.320 0.000 0.000 0.216 80 A C 2.264 179.612 177.584 -0.393 0.000 1.176 80 A CA 1.078 52.713 52.037 -0.669 0.000 0.628 80 A CB -0.630 17.771 19.000 -0.998 0.000 0.816 80 A HN 0.333 nan 8.150 nan 0.000 0.444 81 L N -0.742 120.334 121.223 -0.246 0.000 2.056 81 L HA -0.171 4.169 4.340 0.000 0.000 0.207 81 L C 3.110 179.911 176.870 -0.116 0.000 1.078 81 L CA 1.035 55.782 54.840 -0.155 0.000 0.749 81 L CB -0.498 41.496 42.059 -0.107 0.000 0.901 81 L HN 0.429 nan 8.230 nan 0.000 0.433 82 A N 0.197 122.957 122.820 -0.100 0.000 1.908 82 A HA -0.208 4.112 4.320 0.000 0.000 0.218 82 A C 2.216 179.762 177.584 -0.064 0.000 1.181 82 A CA 1.622 53.621 52.037 -0.063 0.000 0.627 82 A CB -0.706 18.269 19.000 -0.042 0.000 0.818 82 A HN 0.361 nan 8.150 nan 0.000 0.445 83 I N -0.539 119.975 120.570 -0.093 0.000 2.286 83 I HA -0.196 3.974 4.170 0.000 0.000 0.248 83 I C 2.583 178.656 176.117 -0.074 0.000 1.115 83 I CA 1.137 62.395 61.300 -0.070 0.000 1.392 83 I CB -0.371 37.585 38.000 -0.073 0.000 1.065 83 I HN 0.424 nan 8.210 nan 0.000 0.418 84 G N -0.289 108.448 108.800 -0.106 0.000 2.430 84 G HA2 -0.154 3.806 3.960 0.000 0.000 0.216 84 G HA3 -0.154 3.806 3.960 0.000 0.000 0.216 84 G C 1.619 176.487 174.900 -0.053 0.000 1.146 84 G CA 0.997 46.050 45.100 -0.078 0.000 0.793 84 G HN 0.267 nan 8.290 nan 0.000 0.537 85 T N 1.921 116.444 114.554 -0.053 0.000 2.708 85 T HA -0.007 4.343 4.350 0.000 0.000 0.266 85 T C 2.836 177.520 174.700 -0.028 0.000 1.037 85 T CA 1.474 63.553 62.100 -0.036 0.000 1.146 85 T CB -0.418 68.430 68.868 -0.033 0.000 0.865 85 T HN 0.339 nan 8.240 nan 0.000 0.435 86 A N 1.196 123.999 122.820 -0.027 0.000 1.908 86 A HA -0.060 4.260 4.320 0.000 0.000 0.218 86 A C 2.262 179.831 177.584 -0.025 0.000 1.181 86 A CA 1.355 53.381 52.037 -0.018 0.000 0.627 86 A CB -0.927 18.067 19.000 -0.010 0.000 0.818 86 A HN 0.382 nan 8.150 nan 0.000 0.445 87 L N -1.142 120.058 121.223 -0.038 0.000 2.083 87 L HA -0.116 4.224 4.340 0.000 0.000 0.209 87 L C 2.322 179.172 176.870 -0.033 0.000 1.083 87 L CA 1.684 56.494 54.840 -0.049 0.000 0.752 87 L CB -0.417 41.608 42.059 -0.056 0.000 0.899 87 L HN 0.441 nan 8.230 nan 0.000 0.433 88 L N -0.908 120.299 121.223 -0.026 0.000 2.056 88 L HA -0.187 4.153 4.340 0.000 0.000 0.207 88 L C 2.438 179.300 176.870 -0.014 0.000 1.078 88 L CA 1.708 56.536 54.840 -0.020 0.000 0.749 88 L CB -0.468 41.580 42.059 -0.020 0.000 0.901 88 L HN 0.123 nan 8.230 nan 0.000 0.433 89 K N -0.679 119.713 120.400 -0.013 0.000 2.057 89 K HA -0.085 4.235 4.320 0.000 0.000 0.207 89 K C 2.062 178.660 176.600 -0.003 0.000 1.049 89 K CA 1.428 57.711 56.287 -0.007 0.000 0.931 89 K CB -0.359 32.138 32.500 -0.005 0.000 0.714 89 K HN 0.465 nan 8.250 nan 0.000 0.440 90 A N 0.528 123.345 122.820 -0.004 0.000 2.014 90 A HA -0.064 4.256 4.320 0.000 0.000 0.218 90 A C 1.974 179.562 177.584 0.007 0.000 1.163 90 A CA 1.043 53.082 52.037 0.004 0.000 0.652 90 A CB -0.406 18.598 19.000 0.006 0.000 0.808 90 A HN 0.175 nan 8.150 nan 0.000 0.449 91 L N -1.472 119.750 121.223 -0.001 0.000 2.156 91 L HA 0.129 4.469 4.340 0.000 0.000 0.208 91 L C 1.925 178.796 176.870 0.002 0.000 1.095 91 L CA 0.713 55.554 54.840 0.001 0.000 0.770 91 L CB -0.703 41.352 42.059 -0.008 0.000 0.914 91 L HN 0.646 nan 8.230 nan 0.000 0.439 92 G N -0.073 108.727 108.800 -0.000 0.000 2.514 92 G HA2 -0.444 3.516 3.960 0.000 0.000 0.265 92 G HA3 -0.444 3.516 3.960 0.000 0.000 0.265 92 G C 0.590 175.490 174.900 -0.001 0.000 1.150 92 G CA 0.405 45.506 45.100 0.000 0.000 0.959 92 G HN 0.286 nan 8.290 nan 0.000 0.556 93 E N 0.931 121.131 120.200 0.001 0.000 2.445 93 E HA 0.366 4.716 4.350 0.000 0.000 0.189 93 E C 1.301 177.902 176.600 0.000 0.000 1.069 93 E CA 1.259 57.659 56.400 0.000 0.000 0.871 93 E CB -0.587 29.114 29.700 0.002 0.000 0.991 93 E HN 1.269 nan 8.360 nan 0.000 0.481 94 R N -2.278 118.222 120.500 -0.000 0.000 3.776 94 R HA -0.130 4.210 4.340 0.000 0.000 0.312 94 R C 0.571 176.873 176.300 0.003 0.000 1.181 94 R CA 0.898 56.997 56.100 -0.002 0.000 0.836 94 R CB -2.945 27.348 30.300 -0.010 0.000 1.324 94 R HN 0.602 nan 8.270 nan 0.000 0.501 95 K N 0.868 121.272 120.400 0.007 0.000 2.205 95 K HA 0.495 4.815 4.320 0.000 0.000 0.279 95 K C 1.379 177.988 176.600 0.015 0.000 1.027 95 K CA 0.380 56.674 56.287 0.011 0.000 0.932 95 K CB 0.697 33.203 32.500 0.010 0.000 1.032 95 K HN 0.631 nan 8.250 nan 0.000 0.466 96 G N 0.834 109.646 108.800 0.019 0.000 2.189 96 G HA2 -0.264 3.696 3.960 0.000 0.000 0.267 96 G HA3 -0.264 3.696 3.960 0.000 0.000 0.267 96 G C 0.480 175.397 174.900 0.027 0.000 0.975 96 G CA 0.750 45.864 45.100 0.023 0.000 0.644 96 G HN 1.719 nan 8.290 nan 0.000 0.537 97 I N -2.617 117.968 120.570 0.025 0.000 2.713 97 I HA 0.439 4.609 4.170 0.000 0.000 0.300 97 I C 1.284 177.425 176.117 0.040 0.000 1.009 97 I CA -0.716 60.602 61.300 0.029 0.000 1.305 97 I CB 0.624 38.636 38.000 0.021 0.000 1.430 97 I HN -0.098 nan 8.210 nan 0.000 0.546 98 N N 2.362 121.094 118.700 0.053 0.000 2.120 98 N HA -0.166 4.574 4.740 0.000 0.000 0.188 98 N C 1.202 176.779 175.510 0.110 0.000 1.024 98 N CA 1.462 54.566 53.050 0.089 0.000 0.852 98 N CB -0.159 38.384 38.487 0.093 0.000 1.003 98 N HN 0.751 nan 8.380 nan 0.000 0.424 99 R N -2.187 118.330 120.500 0.029 0.000 2.096 99 R HA -0.199 4.141 4.340 0.000 0.000 0.161 99 R C -0.745 175.415 176.300 -0.234 0.000 0.862 99 R CA 1.294 57.324 56.100 -0.118 0.000 1.853 99 R CB -1.273 28.927 30.300 -0.167 0.000 0.810 99 R HN 0.112 nan 8.270 nan 0.000 0.653 100 F N 0.771 120.752 119.950 0.051 0.000 2.415 100 F HA 0.562 5.089 4.527 0.000 0.000 0.348 100 F C 0.993 176.833 175.800 0.067 0.000 1.119 100 F CA 0.116 58.153 58.000 0.062 0.000 1.069 100 F CB 1.908 40.946 39.000 0.062 0.000 1.124 100 F HN 0.145 nan 8.300 nan 0.000 0.472 101 G N 1.285 110.221 108.800 0.227 0.000 2.452 101 G HA2 0.484 4.444 3.960 0.000 0.000 0.324 101 G HA3 0.484 4.444 3.960 0.000 0.000 0.324 101 G C -2.002 173.021 174.900 0.205 0.000 1.214 101 G CA -0.473 44.739 45.100 0.186 0.000 0.947 101 G HN 0.526 nan 8.290 nan 0.000 0.478 102 D N 0.621 121.152 120.400 0.219 0.000 2.402 102 D HA 0.499 5.139 4.640 0.000 0.000 0.252 102 D C -1.788 174.698 176.300 0.310 0.000 1.294 102 D CA -0.407 53.732 54.000 0.232 0.000 0.948 102 D CB 0.781 41.705 40.800 0.206 0.000 1.202 102 D HN 0.111 nan 8.370 nan 0.000 0.561 103 F N 1.917 121.946 119.950 0.131 0.000 2.574 103 F HA 0.517 5.044 4.527 0.000 0.000 0.313 103 F C -0.827 175.078 175.800 0.175 0.000 1.130 103 F CA -0.383 57.697 58.000 0.134 0.000 0.936 103 F CB 2.442 41.496 39.000 0.091 0.000 1.219 103 F HN 0.049 nan 8.300 nan 0.000 0.445 104 T N 4.995 119.238 114.554 -0.519 0.000 2.772 104 T HA 0.742 5.092 4.350 0.000 0.000 0.288 104 T C -0.719 173.753 174.700 -0.381 0.000 0.994 104 T CA -0.423 61.531 62.100 -0.244 0.000 0.951 104 T CB 0.863 69.619 68.868 -0.187 0.000 0.933 104 T HN 0.710 nan 8.240 nan 0.000 0.447 105 A N 5.935 128.764 122.820 0.015 0.000 2.330 105 A HA 0.896 5.216 4.320 0.000 0.000 0.327 105 A C -2.704 174.921 177.584 0.069 0.000 1.155 105 A CA -1.858 50.270 52.037 0.150 0.000 0.803 105 A CB 1.035 20.238 19.000 0.339 0.000 1.208 105 A HN 0.500 nan 8.150 nan 0.000 0.477 106 P HA 0.563 nan 4.420 nan 0.000 0.287 106 P C -1.258 176.047 177.300 0.009 0.000 1.279 106 P CA -0.588 62.525 63.100 0.022 0.000 0.867 106 P CB 1.728 33.432 31.700 0.007 0.000 1.127 107 L N 2.330 123.536 121.223 -0.028 0.000 2.514 107 L HA 0.399 4.739 4.340 0.000 0.000 0.257 107 L C -0.173 176.569 176.870 -0.213 0.000 1.101 107 L CA 0.333 55.100 54.840 -0.121 0.000 0.911 107 L CB -0.707 41.268 42.059 -0.140 0.000 1.162 107 L HN 0.364 nan 8.230 nan 0.000 0.477 108 D N 1.190 121.506 120.400 -0.139 0.000 4.230 108 D HA -0.297 4.343 4.640 0.000 0.000 0.138 108 D C 1.080 177.381 176.300 0.002 0.000 0.772 108 D CA 1.848 55.806 54.000 -0.070 0.000 1.136 108 D CB -0.403 40.342 40.800 -0.091 0.000 0.547 108 D HN 0.688 nan 8.370 nan 0.000 0.537 109 E N 2.341 122.580 120.200 0.065 0.000 2.371 109 E HA 0.187 4.537 4.350 0.000 0.000 0.194 109 E C 0.583 177.223 176.600 0.066 0.000 1.012 109 E CA 1.006 57.451 56.400 0.075 0.000 0.860 109 E CB -0.070 29.692 29.700 0.104 0.000 0.811 109 E HN 0.475 nan 8.360 nan 0.000 0.502 110 A N 1.284 124.149 122.820 0.074 0.000 2.316 110 A HA 0.537 4.857 4.320 0.000 0.000 0.284 110 A C -0.643 176.962 177.584 0.035 0.000 1.115 110 A CA -0.545 51.533 52.037 0.068 0.000 0.812 110 A CB 0.527 19.591 19.000 0.106 0.000 1.064 110 A HN 0.248 nan 8.150 nan 0.000 0.489 111 L N 3.812 125.053 121.223 0.029 0.000 2.555 111 L HA 0.487 4.827 4.340 0.000 0.000 0.264 111 L C -1.472 175.411 176.870 0.022 0.000 0.972 111 L CA -0.081 54.769 54.840 0.016 0.000 0.876 111 L CB 1.231 43.289 42.059 -0.002 0.000 1.216 111 L HN 0.568 nan 8.230 nan 0.000 0.415 112 I N 3.617 124.209 120.570 0.037 0.000 2.530 112 I HA 0.398 4.568 4.170 0.000 0.000 0.297 112 I C -0.433 175.740 176.117 0.093 0.000 1.011 112 I CA -0.503 60.821 61.300 0.041 0.000 1.107 112 I CB 1.748 39.762 38.000 0.024 0.000 1.285 112 I HN 0.669 nan 8.210 nan 0.000 0.436 113 H N 5.414 124.467 119.070 -0.027 0.000 2.589 113 H HA 0.588 5.144 4.556 0.000 0.000 0.335 113 H C -1.815 173.524 175.328 0.017 0.000 1.019 113 H CA -0.542 55.500 56.048 -0.011 0.000 1.213 113 H CB 1.977 31.724 29.762 -0.026 0.000 1.472 113 H HN 0.327 nan 8.280 nan 0.000 0.508 114 V N 4.715 124.500 119.914 -0.215 0.000 2.378 114 V HA 0.200 4.321 4.120 0.000 0.000 0.288 114 V C 0.138 176.095 176.094 -0.229 0.000 1.016 114 V CA -0.528 61.661 62.300 -0.184 0.000 0.840 114 V CB 1.266 33.113 31.823 0.040 0.000 0.994 114 V HN 0.700 nan 8.190 nan 0.000 0.431 115 S N 4.953 120.511 115.700 -0.236 0.000 2.501 115 S HA 0.935 5.405 4.470 0.000 0.000 0.301 115 S C -0.631 174.033 174.600 0.107 0.000 1.096 115 S CA -0.506 57.685 58.200 -0.014 0.000 1.063 115 S CB 1.333 64.552 63.200 0.030 0.000 1.042 115 S HN 0.704 nan 8.310 nan 0.000 0.494 116 L N 1.241 122.557 121.223 0.156 0.000 2.600 116 L HA 0.935 5.275 4.340 0.000 0.000 0.257 116 L C -1.713 175.214 176.870 0.096 0.000 1.048 116 L CA -0.757 54.159 54.840 0.127 0.000 0.869 116 L CB 2.120 44.254 42.059 0.125 0.000 1.482 116 L HN 0.441 nan 8.230 nan 0.000 0.408 117 D N 0.890 121.279 120.400 -0.018 0.000 2.591 117 D HA 0.343 4.983 4.640 0.000 0.000 0.222 117 D C -1.387 174.807 176.300 -0.177 0.000 1.360 117 D CA -0.147 53.706 54.000 -0.245 0.000 0.967 117 D CB 1.600 42.261 40.800 -0.232 0.000 1.456 117 D HN 0.777 nan 8.370 nan 0.000 0.588 118 L N 3.448 124.552 121.223 -0.198 0.000 2.448 118 L HA 0.185 4.525 4.340 0.000 0.000 0.278 118 L C 1.480 178.272 176.870 -0.130 0.000 1.201 118 L CA -0.117 54.654 54.840 -0.116 0.000 1.036 118 L CB 0.014 42.021 42.059 -0.086 0.000 1.325 118 L HN 0.369 nan 8.230 nan 0.000 0.441 119 S N -0.495 115.147 115.700 -0.097 0.000 2.497 119 S HA 0.207 4.677 4.470 0.000 0.000 0.221 119 S C 1.500 176.076 174.600 -0.040 0.000 1.037 119 S CA 0.357 58.508 58.200 -0.082 0.000 0.920 119 S CB 0.870 64.037 63.200 -0.056 0.000 0.800 119 S HN 0.765 nan 8.310 nan 0.000 0.505 120 G N 1.694 110.477 108.800 -0.028 0.000 2.234 120 G HA2 -0.226 3.734 3.960 0.000 0.000 0.235 120 G HA3 -0.226 3.734 3.960 0.000 0.000 0.235 120 G C 0.060 174.958 174.900 -0.003 0.000 0.997 120 G CA -0.207 44.885 45.100 -0.014 0.000 0.623 120 G HN 0.623 nan 8.290 nan 0.000 0.514 121 R N 1.447 121.949 120.500 0.003 0.000 2.393 121 R HA 0.545 4.885 4.340 0.000 0.000 0.310 121 R C -2.818 173.502 176.300 0.033 0.000 0.968 121 R CA -1.909 54.203 56.100 0.019 0.000 0.867 121 R CB 2.083 32.398 30.300 0.025 0.000 1.124 121 R HN 0.145 nan 8.270 nan 0.000 0.450 122 P HA 0.094 nan 4.420 nan 0.000 0.287 122 P C -1.576 175.793 177.300 0.116 0.000 1.281 122 P CA -0.195 62.931 63.100 0.044 0.000 0.781 122 P CB 0.644 32.353 31.700 0.016 0.000 0.903 123 Y N 3.946 124.214 120.300 -0.054 0.000 2.534 123 Y HA 0.583 5.133 4.550 0.000 0.000 0.345 123 Y C -1.912 173.923 175.900 -0.109 0.000 1.031 123 Y CA -1.405 56.654 58.100 -0.069 0.000 1.022 123 Y CB 2.005 40.424 38.460 -0.068 0.000 1.292 123 Y HN 0.246 nan 8.280 nan 0.000 0.459 124 L N 4.790 125.468 121.223 -0.908 0.000 2.372 124 L HA 0.783 5.123 4.340 0.000 0.000 0.273 124 L C -0.678 175.687 176.870 -0.842 0.000 0.989 124 L CA -0.243 54.196 54.840 -0.669 0.000 0.841 124 L CB 1.501 43.364 42.059 -0.328 0.000 1.225 124 L HN 0.798 nan 8.230 nan 0.000 0.414 125 G N 3.913 112.446 108.800 -0.444 0.000 2.393 125 G HA2 0.301 4.261 3.960 0.000 0.000 0.311 125 G HA3 0.301 4.261 3.960 0.000 0.000 0.311 125 G C -1.550 173.379 174.900 0.047 0.000 1.067 125 G CA -0.154 44.954 45.100 0.014 0.000 1.000 125 G HN 0.621 nan 8.290 nan 0.000 0.422 126 Y N 2.798 123.043 120.300 -0.091 0.000 2.388 126 Y HA 0.392 4.942 4.550 0.000 0.000 0.328 126 Y C -0.342 175.540 175.900 -0.031 0.000 0.963 126 Y CA -1.192 56.858 58.100 -0.084 0.000 1.240 126 Y CB 1.217 39.620 38.460 -0.096 0.000 1.118 126 Y HN 0.511 nan 8.280 nan 0.000 0.484 127 N N 6.112 124.672 118.700 -0.233 0.000 3.012 127 N HA 0.327 5.067 4.740 0.000 0.000 0.270 127 N C -1.864 173.464 175.510 -0.304 0.000 1.469 127 N CA -0.339 52.614 53.050 -0.162 0.000 0.928 127 N CB 0.922 39.376 38.487 -0.055 0.000 1.219 127 N HN 0.356 nan 8.380 nan 0.000 0.492 128 L N 1.028 121.967 121.223 -0.473 0.000 2.365 128 L HA 0.666 5.006 4.340 0.000 0.000 0.273 128 L C -0.214 176.600 176.870 -0.094 0.000 1.000 128 L CA -0.466 54.149 54.840 -0.376 0.000 0.819 128 L CB 1.587 43.226 42.059 -0.700 0.000 1.284 128 L HN 0.410 nan 8.230 nan 0.000 0.418 129 E N 5.549 125.727 120.200 -0.037 0.000 2.346 129 E HA 0.496 4.846 4.350 0.000 0.000 0.239 129 E C -0.789 175.829 176.600 0.030 0.000 0.943 129 E CA -0.301 56.109 56.400 0.017 0.000 0.751 129 E CB 0.569 30.275 29.700 0.010 0.000 1.241 129 E HN 0.595 nan 8.360 nan 0.000 0.423 130 I N 3.889 124.491 120.570 0.054 0.000 2.291 130 I HA 0.241 4.411 4.170 0.000 0.000 0.292 130 I C -1.261 174.879 176.117 0.038 0.000 1.064 130 I CA -1.920 59.414 61.300 0.056 0.000 1.269 130 I CB 1.953 40.001 38.000 0.080 0.000 1.418 130 I HN 0.417 nan 8.210 nan 0.000 0.485 131 P HA -0.009 nan 4.420 nan 0.000 0.242 131 P C 0.243 177.550 177.300 0.012 0.000 1.197 131 P CA 0.573 63.685 63.100 0.020 0.000 0.765 131 P CB -0.177 31.535 31.700 0.020 0.000 0.936 132 T N -4.783 109.776 114.554 0.008 0.000 2.930 132 T HA 0.347 4.697 4.350 0.000 0.000 0.290 132 T C 0.857 175.547 174.700 -0.015 0.000 1.052 132 T CA -0.671 61.426 62.100 -0.004 0.000 1.017 132 T CB 2.012 70.876 68.868 -0.007 0.000 1.137 132 T HN -0.163 nan 8.240 nan 0.000 0.511 133 Q N -0.489 119.296 119.800 -0.025 0.000 2.354 133 Q HA 0.239 4.579 4.340 0.000 0.000 0.203 133 Q C 0.395 176.356 176.000 -0.066 0.000 0.933 133 Q CA 0.532 56.311 55.803 -0.040 0.000 0.901 133 Q CB 0.411 29.129 28.738 -0.034 0.000 1.007 133 Q HN 0.445 nan 8.270 nan 0.000 0.495 134 R N -0.048 120.416 120.500 -0.059 0.000 2.604 134 R HA 0.320 4.660 4.340 0.000 0.000 0.281 134 R C -1.641 174.617 176.300 -0.070 0.000 1.020 134 R CA -0.412 55.645 56.100 -0.071 0.000 0.899 134 R CB 2.232 32.505 30.300 -0.045 0.000 1.205 134 R HN -0.103 nan 8.270 nan 0.000 0.450 135 V N 1.969 121.815 119.914 -0.113 0.000 2.326 135 V HA 0.816 4.936 4.120 0.000 0.000 0.281 135 V C 0.818 176.887 176.094 -0.041 0.000 1.015 135 V CA 0.106 62.330 62.300 -0.127 0.000 0.823 135 V CB 0.470 32.068 31.823 -0.377 0.000 1.009 135 V HN 1.008 nan 8.190 nan 0.000 0.436 136 G N 5.064 113.879 108.800 0.025 0.000 2.596 136 G HA2 -0.330 3.630 3.960 0.000 0.000 0.304 136 G HA3 -0.330 3.630 3.960 0.000 0.000 0.304 136 G C 0.837 175.763 174.900 0.043 0.000 1.189 136 G CA 1.151 46.284 45.100 0.054 0.000 0.986 136 G HN 2.098 nan 8.290 nan 0.000 0.548 137 T N -2.697 111.904 114.554 0.078 0.000 3.214 137 T HA 0.504 4.854 4.350 0.000 0.000 0.264 137 T C 0.013 174.779 174.700 0.110 0.000 1.012 137 T CA 0.696 62.837 62.100 0.069 0.000 0.901 137 T CB 0.204 69.110 68.868 0.064 0.000 1.070 137 T HN 1.044 nan 8.240 nan 0.000 0.561 138 Y N 2.159 122.423 120.300 -0.061 0.000 2.331 138 Y HA 0.478 5.028 4.550 0.000 0.000 0.338 138 Y C -0.289 175.549 175.900 -0.103 0.000 0.976 138 Y CA -2.130 55.922 58.100 -0.081 0.000 1.137 138 Y CB 0.920 39.301 38.460 -0.130 0.000 1.172 138 Y HN 0.086 nan 8.280 nan 0.000 0.478 139 D N 3.844 123.976 120.400 -0.447 0.000 2.434 139 D HA -0.028 4.612 4.640 0.000 0.000 0.252 139 D C 0.916 176.877 176.300 -0.566 0.000 1.185 139 D CA 0.684 54.446 54.000 -0.398 0.000 0.886 139 D CB 1.569 42.212 40.800 -0.261 0.000 1.148 139 D HN 0.820 nan 8.370 nan 0.000 0.483 140 T N 3.441 117.814 114.554 -0.301 0.000 2.833 140 T HA -0.181 4.169 4.350 0.000 0.000 0.269 140 T C 1.715 176.340 174.700 -0.125 0.000 1.054 140 T CA 1.216 63.201 62.100 -0.192 0.000 1.135 140 T CB 0.089 68.908 68.868 -0.082 0.000 0.869 140 T HN 0.510 nan 8.240 nan 0.000 0.466 141 Q N 0.100 119.828 119.800 -0.120 0.000 2.224 141 Q HA -0.019 4.321 4.340 0.000 0.000 0.203 141 Q C 1.935 177.901 176.000 -0.057 0.000 0.970 141 Q CA 0.774 56.541 55.803 -0.060 0.000 0.865 141 Q CB -0.207 28.510 28.738 -0.036 0.000 0.922 141 Q HN 0.370 nan 8.270 nan 0.000 0.445 142 L N -0.088 121.049 121.223 -0.144 0.000 2.275 142 L HA -0.122 4.218 4.340 0.000 0.000 0.215 142 L C 2.141 179.075 176.870 0.106 0.000 1.119 142 L CA 1.025 55.821 54.840 -0.073 0.000 0.790 142 L CB -0.844 41.056 42.059 -0.264 0.000 0.919 142 L HN 0.041 nan 8.230 nan 0.000 0.443 143 V N -0.400 119.600 119.914 0.144 0.000 2.287 143 V HA -0.342 3.778 4.120 0.000 0.000 0.248 143 V C 2.566 178.833 176.094 0.288 0.000 1.053 143 V CA 1.996 64.503 62.300 0.344 0.000 1.027 143 V CB -0.472 31.613 31.823 0.437 0.000 0.646 143 V HN 0.524 nan 8.190 nan 0.000 0.447 144 E N -0.818 119.341 120.200 -0.068 0.000 2.085 144 E HA -0.299 4.051 4.350 0.000 0.000 0.194 144 E C 2.336 178.845 176.600 -0.153 0.000 0.994 144 E CA 1.409 57.464 56.400 -0.575 0.000 0.801 144 E CB -0.168 28.971 29.700 -0.935 0.000 0.743 144 E HN 0.683 nan 8.360 nan 0.000 0.453 145 H N -0.489 118.505 119.070 -0.126 0.000 2.423 145 H HA -0.131 4.425 4.556 0.000 0.000 0.297 145 H C 1.756 177.040 175.328 -0.073 0.000 1.075 145 H CA 1.447 57.431 56.048 -0.107 0.000 1.342 145 H CB -0.400 29.282 29.762 -0.134 0.000 1.395 145 H HN 0.270 nan 8.280 nan 0.000 0.530 146 F N 0.103 120.044 119.950 -0.015 0.000 2.051 146 F HA -0.212 4.315 4.527 0.000 0.000 0.296 146 F C 2.087 177.719 175.800 -0.280 0.000 1.122 146 F CA 1.621 59.512 58.000 -0.182 0.000 1.201 146 F CB -0.761 38.087 39.000 -0.253 0.000 0.978 146 F HN 0.038 nan 8.300 nan 0.000 0.472 147 F N 0.331 120.338 119.950 0.096 0.000 2.134 147 F HA -0.218 4.309 4.527 0.000 0.000 0.299 147 F C 2.605 178.301 175.800 -0.173 0.000 1.097 147 F CA 1.473 59.401 58.000 -0.120 0.000 1.264 147 F CB -0.983 37.934 39.000 -0.138 0.000 1.001 147 F HN 0.059 nan 8.300 nan 0.000 0.479 148 Q N 0.671 120.482 119.800 0.018 0.000 2.045 148 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 148 Q C 2.185 178.145 176.000 -0.066 0.000 0.991 148 Q CA 2.545 58.308 55.803 -0.066 0.000 0.851 148 Q CB -0.554 28.106 28.738 -0.130 0.000 0.911 148 Q HN 0.257 nan 8.270 nan 0.000 0.418 149 S N 0.150 115.823 115.700 -0.046 0.000 2.368 149 S HA -0.108 4.362 4.470 0.000 0.000 0.224 149 S C 1.808 176.304 174.600 -0.174 0.000 1.029 149 S CA 1.110 59.261 58.200 -0.081 0.000 0.988 149 S CB -0.487 62.646 63.200 -0.111 0.000 0.838 149 S HN 0.520 nan 8.310 nan 0.000 0.462 150 L N 1.567 122.614 121.223 -0.294 0.000 2.131 150 L HA -0.049 4.291 4.340 0.000 0.000 0.210 150 L C 2.026 178.816 176.870 -0.132 0.000 1.092 150 L CA 1.150 55.816 54.840 -0.290 0.000 0.759 150 L CB -0.184 41.610 42.059 -0.441 0.000 0.903 150 L HN 0.118 nan 8.230 nan 0.000 0.435 151 V N 0.250 120.108 119.914 -0.094 0.000 2.591 151 V HA -0.181 3.939 4.120 0.000 0.000 0.249 151 V C 2.188 178.255 176.094 -0.046 0.000 1.053 151 V CA 1.417 63.688 62.300 -0.048 0.000 1.068 151 V CB -0.698 31.094 31.823 -0.053 0.000 0.689 151 V HN 0.506 nan 8.190 nan 0.000 0.462 152 N N 0.902 119.568 118.700 -0.057 0.000 2.028 152 N HA -0.142 4.598 4.740 0.000 0.000 0.194 152 N C 2.112 177.600 175.510 -0.037 0.000 1.050 152 N CA 2.369 55.395 53.050 -0.041 0.000 0.848 152 N CB -0.950 37.513 38.487 -0.040 0.000 1.038 152 N HN 0.624 nan 8.380 nan 0.000 0.423 153 T N -2.310 112.214 114.554 -0.049 0.000 2.951 153 T HA -0.007 4.343 4.350 0.000 0.000 0.268 153 T C 2.040 176.717 174.700 -0.037 0.000 1.073 153 T CA 1.322 63.396 62.100 -0.043 0.000 1.134 153 T CB -0.340 68.496 68.868 -0.053 0.000 0.884 153 T HN 0.092 nan 8.240 nan 0.000 0.479 154 S N 0.991 116.667 115.700 -0.039 0.000 2.387 154 S HA 0.249 4.719 4.470 0.000 0.000 0.226 154 S C 1.741 176.331 174.600 -0.017 0.000 1.026 154 S CA 1.200 59.384 58.200 -0.026 0.000 0.972 154 S CB -1.124 62.066 63.200 -0.015 0.000 0.814 154 S HN 1.309 nan 8.310 nan 0.000 0.477 155 G N 1.387 110.179 108.800 -0.014 0.000 2.248 155 G HA2 -0.232 3.728 3.960 0.000 0.000 0.252 155 G HA3 -0.232 3.728 3.960 0.000 0.000 0.252 155 G C -0.264 174.632 174.900 -0.006 0.000 1.085 155 G CA 0.495 45.590 45.100 -0.008 0.000 0.845 155 G HN 0.651 nan 8.290 nan 0.000 0.494 156 M N 0.563 120.164 119.600 0.002 0.000 2.528 156 M HA 0.670 5.150 4.480 0.000 0.000 0.321 156 M C -0.294 176.014 176.300 0.014 0.000 1.153 156 M CA -0.454 54.850 55.300 0.007 0.000 0.951 156 M CB 1.788 34.408 32.600 0.035 0.000 1.705 156 M HN 0.048 nan 8.290 nan 0.000 0.451 157 T N 4.716 119.277 114.554 0.012 0.000 2.771 157 T HA 0.588 4.938 4.350 0.000 0.000 0.291 157 T C -1.046 173.641 174.700 -0.023 0.000 0.954 157 T CA -0.422 61.688 62.100 0.017 0.000 1.045 157 T CB 0.709 69.608 68.868 0.051 0.000 0.917 157 T HN 0.520 nan 8.240 nan 0.000 0.484 158 L N 5.180 126.327 121.223 -0.127 0.000 2.504 158 L HA 0.357 4.697 4.340 0.000 0.000 0.265 158 L C -1.033 175.655 176.870 -0.303 0.000 0.975 158 L CA -0.490 54.272 54.840 -0.131 0.000 0.864 158 L CB 0.881 42.901 42.059 -0.065 0.000 1.212 158 L HN 0.664 nan 8.230 nan 0.000 0.416 159 H N 5.844 124.938 119.070 0.040 0.000 2.467 159 H HA 0.582 5.138 4.556 0.000 0.000 0.331 159 H C -0.658 174.604 175.328 -0.111 0.000 1.120 159 H CA -0.384 55.666 56.048 0.003 0.000 1.270 159 H CB 2.246 32.037 29.762 0.048 0.000 1.466 159 H HN 0.508 nan 8.280 nan 0.000 0.504 160 I N 3.228 123.778 120.570 -0.034 0.000 2.503 160 I HA 0.235 4.405 4.170 0.000 0.000 0.282 160 I C -0.249 175.785 176.117 -0.140 0.000 1.059 160 I CA -0.278 60.921 61.300 -0.169 0.000 1.081 160 I CB 1.334 39.137 38.000 -0.329 0.000 1.210 160 I HN 0.288 nan 8.210 nan 0.000 0.450 161 R N 4.508 124.970 120.500 -0.063 0.000 2.338 161 R HA 0.368 4.708 4.340 0.000 0.000 0.317 161 R C -0.480 175.807 176.300 -0.022 0.000 0.968 161 R CA -0.655 55.440 56.100 -0.009 0.000 0.849 161 R CB 2.135 32.501 30.300 0.111 0.000 1.128 161 R HN 0.508 nan 8.270 nan 0.000 0.448 162 Q N 3.937 123.701 119.800 -0.061 0.000 2.337 162 Q HA 0.133 4.473 4.340 0.000 0.000 0.255 162 Q C 0.087 176.078 176.000 -0.016 0.000 0.997 162 Q CA -0.068 55.709 55.803 -0.044 0.000 0.925 162 Q CB 0.719 29.417 28.738 -0.068 0.000 1.212 162 Q HN 0.691 nan 8.270 nan 0.000 0.436 163 L N 2.549 123.769 121.223 -0.004 0.000 2.463 163 L HA 0.496 4.836 4.340 0.000 0.000 0.219 163 L C 0.385 177.252 176.870 -0.005 0.000 1.088 163 L CA 0.036 54.870 54.840 -0.009 0.000 0.849 163 L CB 0.349 42.397 42.059 -0.019 0.000 1.012 163 L HN 0.608 nan 8.230 nan 0.000 0.468 164 A N -0.355 122.467 122.820 0.003 0.000 2.605 164 A HA 0.753 5.073 4.320 0.000 0.000 0.294 164 A C -0.723 176.878 177.584 0.028 0.000 1.062 164 A CA 0.089 52.134 52.037 0.014 0.000 0.682 164 A CB 1.403 20.411 19.000 0.014 0.000 1.278 164 A HN 0.054 nan 8.150 nan 0.000 0.410 165 G N -0.135 108.688 108.800 0.038 0.000 2.380 165 G HA2 0.482 4.442 3.960 0.000 0.000 0.305 165 G HA3 0.482 4.442 3.960 0.000 0.000 0.305 165 G C -0.634 174.298 174.900 0.053 0.000 1.672 165 G CA 0.300 45.434 45.100 0.057 0.000 0.904 165 G HN 0.737 nan 8.290 nan 0.000 0.686 166 E N 0.031 120.272 120.200 0.068 0.000 2.564 166 E HA 0.103 4.453 4.350 0.000 0.000 0.203 166 E C 0.631 177.259 176.600 0.047 0.000 0.867 166 E CA -0.338 56.093 56.400 0.051 0.000 1.250 166 E CB 0.452 30.181 29.700 0.050 0.000 1.215 166 E HN 0.349 nan 8.360 nan 0.000 0.566 167 N N 0.606 119.340 118.700 0.058 0.000 2.422 167 N HA 0.092 4.832 4.740 0.000 0.000 0.266 167 N C 0.278 175.826 175.510 0.062 0.000 1.007 167 N CA 0.167 53.222 53.050 0.009 0.000 0.941 167 N CB 1.575 39.979 38.487 -0.139 0.000 1.115 167 N HN -0.050 nan 8.380 nan 0.000 0.492 168 S N 2.615 118.354 115.700 0.065 0.000 2.351 168 S HA -0.204 4.266 4.470 0.000 0.000 0.220 168 S C 1.458 176.178 174.600 0.200 0.000 1.035 168 S CA 1.199 59.462 58.200 0.106 0.000 1.031 168 S CB -0.634 62.603 63.200 0.062 0.000 0.928 168 S HN 0.785 nan 8.310 nan 0.000 0.433 169 H N 0.937 120.087 119.070 0.134 0.000 2.325 169 H HA -0.176 4.380 4.556 0.000 0.000 0.293 169 H C 1.953 177.492 175.328 0.351 0.000 1.106 169 H CA 2.407 58.637 56.048 0.303 0.000 1.247 169 H CB -0.503 29.390 29.762 0.219 0.000 1.359 169 H HN 0.624 nan 8.280 nan 0.000 0.488 170 H N -1.206 117.981 119.070 0.194 0.000 2.389 170 H HA -0.067 4.489 4.556 0.000 0.000 0.299 170 H C 2.475 177.856 175.328 0.089 0.000 1.081 170 H CA 0.902 57.014 56.048 0.106 0.000 1.345 170 H CB 0.155 29.987 29.762 0.116 0.000 1.393 170 H HN 0.327 nan 8.280 nan 0.000 0.520 171 I N 0.498 121.211 120.570 0.237 0.000 2.202 171 I HA -0.245 3.925 4.170 0.000 0.000 0.242 171 I C 2.074 178.300 176.117 0.181 0.000 1.091 171 I CA 1.140 62.539 61.300 0.164 0.000 1.368 171 I CB -0.077 37.998 38.000 0.126 0.000 1.058 171 I HN 0.205 nan 8.210 nan 0.000 0.410 172 I N 0.438 121.155 120.570 0.245 0.000 2.315 172 I HA -0.281 3.889 4.170 0.000 0.000 0.248 172 I C 2.544 178.885 176.117 0.373 0.000 1.117 172 I CA 1.433 62.950 61.300 0.362 0.000 1.404 172 I CB -0.316 37.964 38.000 0.468 0.000 1.071 172 I HN 0.263 nan 8.210 nan 0.000 0.419 173 E N 1.258 121.574 120.200 0.194 0.000 2.107 173 E HA -0.169 4.181 4.350 0.000 0.000 0.191 173 E C 2.261 178.916 176.600 0.091 0.000 0.982 173 E CA 1.078 57.512 56.400 0.056 0.000 0.809 173 E CB -0.011 29.616 29.700 -0.123 0.000 0.756 173 E HN 0.452 nan 8.360 nan 0.000 0.459 174 A N 0.093 122.971 122.820 0.097 0.000 2.015 174 A HA -0.108 4.212 4.320 0.000 0.000 0.219 174 A C 2.275 179.927 177.584 0.114 0.000 1.163 174 A CA 1.658 53.740 52.037 0.075 0.000 0.646 174 A CB -0.679 18.361 19.000 0.066 0.000 0.806 174 A HN 0.316 nan 8.150 nan 0.000 0.448 175 T N -0.623 114.022 114.554 0.152 0.000 2.746 175 T HA -0.095 4.255 4.350 0.000 0.000 0.267 175 T C 1.445 176.232 174.700 0.145 0.000 1.039 175 T CA 1.533 63.686 62.100 0.088 0.000 1.142 175 T CB -0.408 68.487 68.868 0.045 0.000 0.866 175 T HN 0.431 nan 8.240 nan 0.000 0.444 176 F N 1.314 121.371 119.950 0.179 0.000 2.325 176 F HA 0.142 4.669 4.527 0.000 0.000 0.299 176 F C 2.341 178.226 175.800 0.142 0.000 1.090 176 F CA 0.694 58.844 58.000 0.251 0.000 1.392 176 F CB -0.194 38.878 39.000 0.120 0.000 1.053 176 F HN 0.029 nan 8.300 nan 0.000 0.521 177 K N -0.316 120.173 120.400 0.149 0.000 2.155 177 K HA -0.014 4.306 4.320 0.000 0.000 0.203 177 K C 2.224 178.872 176.600 0.080 0.000 1.052 177 K CA 1.008 57.244 56.287 -0.085 0.000 0.948 177 K CB -0.231 32.107 32.500 -0.270 0.000 0.728 177 K HN 0.200 nan 8.250 nan 0.000 0.448 178 A N 0.505 123.435 122.820 0.182 0.000 1.975 178 A HA -0.080 4.240 4.320 0.000 0.000 0.215 178 A C 1.829 179.559 177.584 0.243 0.000 1.170 178 A CA 0.540 52.745 52.037 0.280 0.000 0.656 178 A CB -0.446 18.706 19.000 0.254 0.000 0.821 178 A HN 0.324 nan 8.150 nan 0.000 0.449 179 F N 1.330 121.321 119.950 0.069 0.000 2.216 179 F HA -0.017 4.510 4.527 0.000 0.000 0.300 179 F C 2.307 178.195 175.800 0.146 0.000 1.085 179 F CA 0.796 58.836 58.000 0.067 0.000 1.326 179 F CB -0.415 38.610 39.000 0.043 0.000 1.027 179 F HN 0.236 nan 8.300 nan 0.000 0.497 180 A N 0.701 123.543 122.820 0.038 0.000 1.872 180 A HA -0.095 4.225 4.320 0.000 0.000 0.214 180 A C 2.352 179.940 177.584 0.007 0.000 1.187 180 A CA 1.280 53.349 52.037 0.053 0.000 0.614 180 A CB -0.592 18.524 19.000 0.193 0.000 0.826 180 A HN 0.400 nan 8.150 nan 0.000 0.442 181 R N -0.497 119.958 120.500 -0.075 0.000 2.189 181 R HA 0.054 4.394 4.340 0.000 0.000 0.218 181 R C 2.168 178.382 176.300 -0.144 0.000 1.074 181 R CA 0.886 56.828 56.100 -0.264 0.000 0.991 181 R CB -0.251 29.572 30.300 -0.795 0.000 0.883 181 R HN 0.513 nan 8.270 nan 0.000 0.457 182 A N 0.925 123.743 122.820 -0.004 0.000 1.943 182 A HA 0.019 4.339 4.320 0.000 0.000 0.213 182 A C 2.043 179.641 177.584 0.023 0.000 1.181 182 A CA 0.306 52.386 52.037 0.071 0.000 0.653 182 A CB -0.240 18.842 19.000 0.136 0.000 0.833 182 A HN 0.184 nan 8.150 nan 0.000 0.451 183 L N -0.645 120.540 121.223 -0.063 0.000 2.046 183 L HA -0.185 4.155 4.340 0.000 0.000 0.208 183 L C 2.804 179.779 176.870 0.175 0.000 1.077 183 L CA 1.739 56.551 54.840 -0.048 0.000 0.747 183 L CB -0.319 41.556 42.059 -0.307 0.000 0.896 183 L HN 0.483 nan 8.230 nan 0.000 0.432 184 R N -0.385 120.225 120.500 0.185 0.000 2.083 184 R HA -0.265 4.075 4.340 0.000 0.000 0.237 184 R C 2.303 178.615 176.300 0.020 0.000 1.137 184 R CA 2.051 58.172 56.100 0.035 0.000 0.951 184 R CB -0.247 29.933 30.300 -0.200 0.000 0.851 184 R HN 0.430 nan 8.270 nan 0.000 0.434 185 Q N -0.511 119.299 119.800 0.017 0.000 2.135 185 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 185 Q C 1.819 177.857 176.000 0.064 0.000 0.981 185 Q CA 1.774 57.601 55.803 0.040 0.000 0.856 185 Q CB -0.055 28.725 28.738 0.071 0.000 0.902 185 Q HN 0.479 nan 8.270 nan 0.000 0.425 186 A N 0.040 122.900 122.820 0.068 0.000 1.872 186 A HA -0.142 4.179 4.320 0.000 0.000 0.214 186 A C 2.220 179.832 177.584 0.047 0.000 1.187 186 A CA 1.748 53.818 52.037 0.056 0.000 0.614 186 A CB -1.009 18.009 19.000 0.030 0.000 0.826 186 A HN 0.612 nan 8.150 nan 0.000 0.442 187 T N -1.472 113.123 114.554 0.067 0.000 3.007 187 T HA 0.001 4.351 4.350 0.000 0.000 0.270 187 T C 0.679 175.412 174.700 0.055 0.000 1.107 187 T CA 0.700 62.844 62.100 0.074 0.000 1.118 187 T CB -0.379 68.577 68.868 0.147 0.000 0.889 187 T HN 0.538 nan 8.240 nan 0.000 0.506 188 E N 2.461 122.686 120.200 0.042 0.000 2.404 188 E HA 0.241 4.591 4.350 0.000 0.000 0.261 188 E C 0.323 176.939 176.600 0.027 0.000 1.074 188 E CA -0.134 56.280 56.400 0.023 0.000 0.917 188 E CB 0.718 30.422 29.700 0.008 0.000 0.965 188 E HN 0.544 nan 8.360 nan 0.000 0.433 189 T N -0.331 114.234 114.554 0.019 0.000 2.910 189 T HA 0.165 4.515 4.350 0.000 0.000 0.293 189 T C -0.288 174.426 174.700 0.024 0.000 1.015 189 T CA -0.970 61.143 62.100 0.022 0.000 1.094 189 T CB 1.245 70.122 68.868 0.016 0.000 0.968 189 T HN 0.321 nan 8.240 nan 0.000 0.521 190 D N 2.519 122.936 120.400 0.029 0.000 2.440 190 D HA 0.371 5.011 4.640 0.000 0.000 0.239 190 D C -2.517 173.799 176.300 0.027 0.000 1.084 190 D CA -2.311 51.708 54.000 0.033 0.000 0.843 190 D CB 1.010 41.837 40.800 0.046 0.000 1.097 190 D HN 0.289 nan 8.370 nan 0.000 0.531 191 P HA 0.160 nan 4.420 nan 0.000 0.243 191 P C 0.014 177.326 177.300 0.020 0.000 1.134 191 P CA 0.341 63.452 63.100 0.018 0.000 1.109 191 P CB -0.237 31.472 31.700 0.015 0.000 1.140 192 R N 0.000 120.512 120.500 0.020 0.000 2.786 192 R HA 0.000 4.340 4.340 0.000 0.000 0.208 192 R CA 0.000 56.112 56.100 0.021 0.000 0.921 192 R CB 0.000 30.314 30.300 0.023 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535