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 1dxe_1_B DATA FIRST_RESID 4 DATA SEQUENCE DVFPNKFKAA LAAKQVQIGC WSALSNPIST EVLGLAGFDW LVLDGEHAPN DATA SEQUENCE DISTFIPQLM ALKGSASAPV VRVPTNEPVI IKRLLDIGFY NFLIPFVETK DATA SEQUENCE EEAELAVAST RYPPEGIRGV SVSHRANMFG TVADYFAQSN KNITILVQIE DATA SEQUENCE SQQGVDNVDA IAATEGVDGI FVGPSDLAAA LGHLGNASHP DVQKAIQHIF DATA SEQUENCE NRASAHGKPS GILAPVEADA RRYLEWGATF VAVGSDLGVF RSATQKLADT DATA SEQUENCE FKK 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.221 176.300 -0.131 0.000 2.045 4 D CA 0.000 53.959 54.000 -0.069 0.000 0.868 4 D CB 0.000 40.760 40.800 -0.067 0.000 0.688 5 V N 1.035 120.794 119.914 -0.259 0.000 2.295 5 V HA 0.020 4.141 4.120 0.002 0.000 0.246 5 V C 0.656 176.472 176.094 -0.464 0.000 1.049 5 V CA 1.346 63.328 62.300 -0.530 0.000 1.024 5 V CB -0.333 30.985 31.823 -0.842 0.000 0.648 5 V HN 0.082 nan 8.190 nan 0.000 0.447 6 F N 0.040 119.912 119.950 -0.129 0.000 2.522 6 F HA 0.609 5.137 4.527 0.002 0.000 0.324 6 F C -1.905 173.861 175.800 -0.057 0.000 1.077 6 F CA -3.723 54.217 58.000 -0.100 0.000 0.944 6 F CB 0.295 39.258 39.000 -0.062 0.000 1.175 6 F HN -0.053 nan 8.300 nan 0.000 0.468 7 P HA 0.075 nan 4.420 nan 0.000 0.274 7 P C -0.628 176.748 177.300 0.127 0.000 1.237 7 P CA -0.394 62.785 63.100 0.131 0.000 0.793 7 P CB 0.789 32.515 31.700 0.043 0.000 0.977 8 N N 1.756 120.523 118.700 0.111 0.000 2.402 8 N HA -0.004 4.737 4.740 0.002 0.000 0.259 8 N C 0.876 176.431 175.510 0.074 0.000 1.167 8 N CA 0.136 53.249 53.050 0.106 0.000 0.949 8 N CB 0.277 38.831 38.487 0.111 0.000 1.212 8 N HN 0.265 nan 8.380 nan 0.000 0.493 9 K N 2.509 122.960 120.400 0.085 0.000 2.097 9 K HA -0.146 4.175 4.320 0.002 0.000 0.206 9 K C 1.409 178.069 176.600 0.099 0.000 1.049 9 K CA 1.058 57.390 56.287 0.076 0.000 0.933 9 K CB -0.096 32.452 32.500 0.081 0.000 0.717 9 K HN 0.443 nan 8.250 nan 0.000 0.442 10 F N 2.689 122.627 119.950 -0.019 0.000 2.102 10 F HA -0.196 4.332 4.527 0.002 0.000 0.298 10 F C 2.247 177.983 175.800 -0.106 0.000 1.105 10 F CA 1.541 59.507 58.000 -0.058 0.000 1.239 10 F CB -0.152 38.817 39.000 -0.052 0.000 0.991 10 F HN -0.157 nan 8.300 nan 0.000 0.474 11 K N 0.112 120.447 120.400 -0.108 0.000 2.063 11 K HA -0.165 4.156 4.320 0.002 0.000 0.208 11 K C 2.196 178.660 176.600 -0.226 0.000 1.048 11 K CA 1.268 57.419 56.287 -0.227 0.000 0.928 11 K CB -0.412 32.041 32.500 -0.078 0.000 0.713 11 K HN 0.322 nan 8.250 nan 0.000 0.442 12 A N 0.918 123.660 122.820 -0.131 0.000 1.898 12 A HA -0.052 4.269 4.320 0.002 0.000 0.216 12 A C 2.305 179.810 177.584 -0.131 0.000 1.181 12 A CA 1.666 53.641 52.037 -0.104 0.000 0.620 12 A CB -0.717 18.254 19.000 -0.049 0.000 0.819 12 A HN 0.467 nan 8.150 nan 0.000 0.442 13 A N -0.162 122.567 122.820 -0.152 0.000 1.933 13 A HA -0.054 4.267 4.320 0.002 0.000 0.218 13 A C 2.164 179.614 177.584 -0.224 0.000 1.175 13 A CA 1.515 53.465 52.037 -0.146 0.000 0.628 13 A CB -0.589 18.350 19.000 -0.103 0.000 0.814 13 A HN 0.476 nan 8.150 nan 0.000 0.444 14 L N -0.884 120.099 121.223 -0.400 0.000 2.056 14 L HA -0.173 4.168 4.340 0.002 0.000 0.207 14 L C 3.082 179.812 176.870 -0.233 0.000 1.078 14 L CA 1.047 55.638 54.840 -0.414 0.000 0.749 14 L CB -0.565 41.091 42.059 -0.671 0.000 0.901 14 L HN 0.423 nan 8.230 nan 0.000 0.433 15 A N 0.007 122.706 122.820 -0.202 0.000 1.972 15 A HA -0.122 4.199 4.320 0.002 0.000 0.219 15 A C 2.312 179.844 177.584 -0.086 0.000 1.169 15 A CA 1.659 53.620 52.037 -0.126 0.000 0.635 15 A CB -0.556 18.378 19.000 -0.110 0.000 0.810 15 A HN 0.409 nan 8.150 nan 0.000 0.446 16 A N -1.605 121.164 122.820 -0.085 0.000 2.251 16 A HA 0.270 4.591 4.320 0.002 0.000 0.209 16 A C 0.901 178.461 177.584 -0.039 0.000 1.187 16 A CA 0.700 52.706 52.037 -0.052 0.000 0.823 16 A CB -0.124 18.851 19.000 -0.043 0.000 0.846 16 A HN 0.321 nan 8.150 nan 0.000 0.486 17 K N -0.291 120.078 120.400 -0.051 0.000 3.129 17 K HA -0.181 4.140 4.320 0.002 0.000 0.273 17 K C -0.565 176.033 176.600 -0.004 0.000 1.123 17 K CA 0.997 57.271 56.287 -0.023 0.000 0.800 17 K CB -2.329 30.166 32.500 -0.008 0.000 1.238 17 K HN 0.838 nan 8.250 nan 0.000 0.492 18 Q N 0.175 119.966 119.800 -0.015 0.000 2.259 18 Q HA 0.373 4.714 4.340 0.002 0.000 0.249 18 Q C 0.387 176.417 176.000 0.050 0.000 0.914 18 Q CA -0.686 55.127 55.803 0.017 0.000 0.904 18 Q CB 1.377 30.122 28.738 0.012 0.000 1.213 18 Q HN -0.021 nan 8.270 nan 0.000 0.428 19 V N 3.224 123.188 119.914 0.083 0.000 2.599 19 V HA -0.050 4.071 4.120 0.002 0.000 0.300 19 V C 0.079 176.289 176.094 0.193 0.000 1.034 19 V CA 0.395 62.776 62.300 0.136 0.000 1.115 19 V CB 0.583 32.484 31.823 0.129 0.000 0.934 19 V HN 0.672 nan 8.190 nan 0.000 0.485 20 Q N 4.445 124.421 119.800 0.293 0.000 2.303 20 Q HA 0.447 4.788 4.340 0.002 0.000 0.267 20 Q C -1.056 175.374 176.000 0.718 0.000 1.011 20 Q CA -0.631 55.438 55.803 0.443 0.000 0.740 20 Q CB 2.259 31.205 28.738 0.346 0.000 1.250 20 Q HN 0.501 nan 8.270 nan 0.000 0.458 21 I N 2.070 122.997 120.570 0.594 0.000 2.352 21 I HA 0.423 4.594 4.170 0.002 0.000 0.290 21 I C 0.911 177.304 176.117 0.460 0.000 1.036 21 I CA 0.070 61.687 61.300 0.528 0.000 1.336 21 I CB 0.602 38.823 38.000 0.368 0.000 1.407 21 I HN 0.490 nan 8.210 nan 0.000 0.497 22 G N 5.003 113.810 108.800 0.011 0.000 2.644 22 G HA2 0.581 4.542 3.960 0.002 0.000 0.307 22 G HA3 0.581 4.542 3.960 0.002 0.000 0.307 22 G C -1.522 172.920 174.900 -0.763 0.000 1.250 22 G CA -0.374 44.172 45.100 -0.923 0.000 0.996 22 G HN 0.644 nan 8.290 nan 0.000 0.489 23 C N 0.024 118.727 119.300 -0.994 0.000 2.608 23 C HA 0.662 5.123 4.460 0.002 0.000 0.325 23 C C -0.506 174.196 174.990 -0.479 0.000 1.147 23 C CA -1.046 57.445 59.018 -0.878 0.000 1.359 23 C CB 0.354 27.101 27.740 -1.654 0.000 1.912 23 C HN 0.712 nan 8.230 nan 0.000 0.466 24 W N 3.207 124.245 121.300 -0.437 0.000 2.184 24 W HA 0.462 5.123 4.660 0.001 0.000 0.338 24 W C 0.193 176.591 176.519 -0.202 0.000 1.257 24 W CA 0.362 57.542 57.345 -0.274 0.000 1.243 24 W CB 1.641 31.003 29.460 -0.163 0.000 1.122 24 W HN 0.680 nan 8.180 nan 0.000 0.585 25 S N 1.952 117.603 115.700 -0.082 0.000 2.647 25 S HA 0.598 5.069 4.470 0.002 0.000 0.300 25 S C -0.052 174.574 174.600 0.042 0.000 1.129 25 S CA -0.039 58.145 58.200 -0.028 0.000 1.029 25 S CB 1.311 64.462 63.200 -0.082 0.000 1.007 25 S HN 0.539 nan 8.310 nan 0.000 0.484 26 A N 4.634 127.501 122.820 0.078 0.000 2.600 26 A HA 0.377 4.698 4.320 0.002 0.000 0.252 26 A C 1.212 178.815 177.584 0.032 0.000 1.200 26 A CA -0.120 51.968 52.037 0.086 0.000 0.981 26 A CB -0.142 18.943 19.000 0.142 0.000 1.207 26 A HN 0.729 nan 8.150 nan 0.000 0.577 27 L N 0.437 121.660 121.223 -0.000 0.000 2.549 27 L HA -0.066 4.275 4.340 0.002 0.000 0.229 27 L C 0.702 177.545 176.870 -0.045 0.000 1.158 27 L CA 0.701 55.516 54.840 -0.042 0.000 0.842 27 L CB -0.473 41.527 42.059 -0.099 0.000 0.952 27 L HN 0.382 nan 8.230 nan 0.000 0.452 28 S N 1.457 117.138 115.700 -0.032 0.000 3.427 28 S HA -0.225 4.246 4.470 0.002 0.000 0.373 28 S C -0.014 174.553 174.600 -0.054 0.000 0.973 28 S CA 1.088 59.257 58.200 -0.051 0.000 1.218 28 S CB -1.732 61.426 63.200 -0.070 0.000 0.912 28 S HN 0.908 nan 8.310 nan 0.000 0.483 29 N N -2.450 116.224 118.700 -0.043 0.000 2.504 29 N HA 0.564 5.305 4.740 0.002 0.000 0.268 29 N C -2.328 173.164 175.510 -0.030 0.000 1.184 29 N CA -1.907 51.118 53.050 -0.041 0.000 0.875 29 N CB 1.257 39.713 38.487 -0.052 0.000 1.630 29 N HN -0.094 nan 8.380 nan 0.000 0.486 30 P HA -0.052 nan 4.420 nan 0.000 0.222 30 P C 0.993 178.281 177.300 -0.021 0.000 1.153 30 P CA 0.610 63.701 63.100 -0.015 0.000 0.798 30 P CB 0.284 31.977 31.700 -0.011 0.000 0.796 31 I N 1.537 122.089 120.570 -0.030 0.000 2.113 31 I HA -0.183 3.988 4.170 0.002 0.000 0.238 31 I C 2.681 178.775 176.117 -0.039 0.000 1.070 31 I CA 2.280 63.562 61.300 -0.031 0.000 1.332 31 I CB -2.016 35.962 38.000 -0.036 0.000 1.044 31 I HN 0.116 nan 8.210 nan 0.000 0.402 32 S N -0.202 115.461 115.700 -0.063 0.000 2.383 32 S HA -0.124 4.347 4.470 0.002 0.000 0.227 32 S C 1.963 176.538 174.600 -0.042 0.000 1.026 32 S CA 1.550 59.704 58.200 -0.076 0.000 0.981 32 S CB -1.016 62.095 63.200 -0.150 0.000 0.818 32 S HN 0.405 nan 8.310 nan 0.000 0.472 33 T N 2.043 116.578 114.554 -0.032 0.000 2.833 33 T HA -0.060 4.291 4.350 0.002 0.000 0.269 33 T C 1.702 176.402 174.700 0.001 0.000 1.054 33 T CA 1.527 63.620 62.100 -0.012 0.000 1.135 33 T CB -0.367 68.498 68.868 -0.005 0.000 0.869 33 T HN 0.708 nan 8.240 nan 0.000 0.466 34 E N 0.574 120.772 120.200 -0.003 0.000 2.077 34 E HA -0.120 4.232 4.350 0.002 0.000 0.193 34 E C 2.110 178.719 176.600 0.013 0.000 0.989 34 E CA 0.940 57.342 56.400 0.004 0.000 0.800 34 E CB -0.053 29.646 29.700 -0.001 0.000 0.746 34 E HN 0.273 nan 8.360 nan 0.000 0.452 35 V N 1.250 121.170 119.914 0.011 0.000 2.358 35 V HA -0.235 3.886 4.120 0.002 0.000 0.246 35 V C 2.432 178.554 176.094 0.046 0.000 1.047 35 V CA 1.462 63.776 62.300 0.024 0.000 1.035 35 V CB -0.523 31.311 31.823 0.018 0.000 0.658 35 V HN 0.350 nan 8.190 nan 0.000 0.452 36 L N 1.695 122.946 121.223 0.048 0.000 2.079 36 L HA -0.053 4.288 4.340 0.002 0.000 0.210 36 L C 2.256 179.196 176.870 0.116 0.000 1.081 36 L CA 2.311 57.205 54.840 0.090 0.000 0.752 36 L CB -1.168 40.922 42.059 0.052 0.000 0.896 36 L HN 0.286 nan 8.230 nan 0.000 0.433 37 G N -0.891 107.951 108.800 0.071 0.000 2.559 37 G HA2 -0.147 3.814 3.960 0.002 0.000 0.216 37 G HA3 -0.147 3.814 3.960 0.002 0.000 0.216 37 G C 1.420 176.358 174.900 0.063 0.000 1.126 37 G CA 0.758 45.900 45.100 0.069 0.000 0.778 37 G HN 0.469 nan 8.290 nan 0.000 0.543 38 L N 0.092 121.348 121.223 0.054 0.000 2.446 38 L HA 0.199 4.540 4.340 0.002 0.000 0.219 38 L C 3.076 179.955 176.870 0.014 0.000 1.116 38 L CA 0.448 55.307 54.840 0.031 0.000 0.844 38 L CB -0.097 41.977 42.059 0.025 0.000 0.970 38 L HN 0.228 nan 8.230 nan 0.000 0.457 39 A N 0.390 123.228 122.820 0.030 0.000 2.019 39 A HA 0.023 4.344 4.320 0.002 0.000 0.219 39 A C 1.927 179.382 177.584 -0.216 0.000 1.164 39 A CA 1.383 53.376 52.037 -0.074 0.000 0.644 39 A CB -0.593 18.405 19.000 -0.003 0.000 0.805 39 A HN 0.543 nan 8.150 nan 0.000 0.449 40 G N -2.976 105.761 108.800 -0.105 0.000 2.141 40 G HA2 -0.209 3.753 3.960 0.002 0.000 0.231 40 G HA3 -0.209 3.753 3.960 0.002 0.000 0.231 40 G C 0.005 174.847 174.900 -0.097 0.000 0.984 40 G CA -0.045 44.995 45.100 -0.101 0.000 0.660 40 G HN 0.315 nan 8.290 nan 0.000 0.525 41 F N 1.457 121.430 119.950 0.038 0.000 2.553 41 F HA 0.283 4.811 4.527 0.002 0.000 0.356 41 F C 1.672 177.531 175.800 0.099 0.000 1.142 41 F CA 0.345 58.374 58.000 0.048 0.000 1.322 41 F CB 0.543 39.530 39.000 -0.021 0.000 1.126 41 F HN -0.012 nan 8.300 nan 0.000 0.599 42 D N 1.312 121.952 120.400 0.400 0.000 2.183 42 D HA -0.111 4.530 4.640 0.002 0.000 0.203 42 D C 0.014 176.568 176.300 0.424 0.000 0.969 42 D CA 1.353 55.596 54.000 0.406 0.000 0.842 42 D CB 0.134 41.236 40.800 0.503 0.000 0.957 42 D HN 0.457 nan 8.370 nan 0.000 0.484 43 W N 0.219 121.558 121.300 0.065 0.000 3.167 43 W HA 0.590 5.251 4.660 0.001 0.000 0.324 43 W C -1.986 174.457 176.519 -0.126 0.000 1.230 43 W CA -1.137 56.103 57.345 -0.176 0.000 1.184 43 W CB 0.316 29.511 29.460 -0.441 0.000 1.414 43 W HN -0.377 nan 8.180 nan 0.000 0.551 44 L N 2.528 123.667 121.223 -0.139 0.000 2.385 44 L HA 0.541 4.882 4.340 0.002 0.000 0.273 44 L C -0.447 176.224 176.870 -0.332 0.000 0.990 44 L CA -1.249 53.412 54.840 -0.299 0.000 0.821 44 L CB 2.139 44.099 42.059 -0.164 0.000 1.279 44 L HN 0.164 nan 8.230 nan 0.000 0.412 45 V N 4.760 124.343 119.914 -0.551 0.000 2.333 45 V HA 0.279 4.400 4.120 0.002 0.000 0.274 45 V C 0.267 176.010 176.094 -0.584 0.000 1.028 45 V CA -0.352 61.521 62.300 -0.710 0.000 0.851 45 V CB 1.342 32.301 31.823 -1.439 0.000 1.000 45 V HN 0.507 nan 8.190 nan 0.000 0.456 46 L N 4.368 125.377 121.223 -0.356 0.000 2.363 46 L HA 0.316 4.657 4.340 0.002 0.000 0.286 46 L C 0.343 177.153 176.870 -0.100 0.000 1.106 46 L CA -0.251 54.531 54.840 -0.098 0.000 0.859 46 L CB 0.425 42.570 42.059 0.144 0.000 1.223 46 L HN 0.556 nan 8.230 nan 0.000 0.446 47 D N 2.806 123.150 120.400 -0.093 0.000 2.358 47 D HA 0.118 4.760 4.640 0.002 0.000 0.258 47 D C 0.914 177.298 176.300 0.141 0.000 1.223 47 D CA 0.129 54.132 54.000 0.005 0.000 0.886 47 D CB 1.761 42.657 40.800 0.160 0.000 1.120 47 D HN 0.614 nan 8.370 nan 0.000 0.482 48 G N 3.090 111.990 108.800 0.168 0.000 3.159 48 G HA2 -0.046 3.915 3.960 0.002 0.000 0.232 48 G HA3 -0.046 3.915 3.960 0.002 0.000 0.232 48 G C 0.965 175.906 174.900 0.068 0.000 1.116 48 G CA -0.183 45.028 45.100 0.184 0.000 0.767 48 G HN 0.553 nan 8.290 nan 0.000 0.547 49 E N -0.422 119.808 120.200 0.050 0.000 2.206 49 E HA 0.035 4.386 4.350 0.002 0.000 0.195 49 E C 0.985 177.427 176.600 -0.264 0.000 0.935 49 E CA 0.087 56.434 56.400 -0.088 0.000 0.875 49 E CB 0.237 29.894 29.700 -0.072 0.000 0.841 49 E HN 0.383 nan 8.360 nan 0.000 0.477 50 H N -0.860 118.294 119.070 0.141 0.000 2.923 50 H HA 0.450 5.008 4.556 0.002 0.000 0.268 50 H C -0.492 174.895 175.328 0.099 0.000 1.148 50 H CA 0.395 56.515 56.048 0.120 0.000 1.146 50 H CB 1.353 31.194 29.762 0.132 0.000 1.607 50 H HN 0.078 nan 8.280 nan 0.000 0.566 51 A N 1.795 124.710 122.820 0.158 0.000 2.423 51 A HA 0.477 4.798 4.320 0.002 0.000 0.304 51 A C -2.238 175.359 177.584 0.021 0.000 1.104 51 A CA -1.636 50.460 52.037 0.099 0.000 0.757 51 A CB 1.474 20.539 19.000 0.108 0.000 1.313 51 A HN -0.117 nan 8.150 nan 0.000 0.423 52 P HA 0.066 nan 4.420 nan 0.000 0.238 52 P C -0.759 176.464 177.300 -0.128 0.000 1.714 52 P CA 0.146 63.215 63.100 -0.051 0.000 0.908 52 P CB -0.422 31.258 31.700 -0.033 0.000 1.893 53 N N 2.072 120.654 118.700 -0.196 0.000 2.456 53 N HA 0.332 5.073 4.740 0.002 0.000 0.296 53 N C -0.123 175.027 175.510 -0.600 0.000 1.102 53 N CA 0.110 52.880 53.050 -0.467 0.000 0.924 53 N CB 1.803 39.951 38.487 -0.564 0.000 1.186 53 N HN 0.260 nan 8.380 nan 0.000 0.492 54 D N -1.306 118.596 120.400 -0.829 0.000 2.713 54 D HA 0.206 4.847 4.640 0.002 0.000 0.306 54 D C 0.976 177.030 176.300 -0.409 0.000 1.299 54 D CA -0.637 53.063 54.000 -0.500 0.000 0.823 54 D CB 0.267 40.953 40.800 -0.191 0.000 1.353 54 D HN 0.262 nan 8.370 nan 0.000 0.447 55 I N 0.303 120.894 120.570 0.035 0.000 2.248 55 I HA -0.306 3.865 4.170 0.002 0.000 0.248 55 I C 2.234 178.398 176.117 0.079 0.000 1.107 55 I CA 2.153 63.575 61.300 0.203 0.000 1.373 55 I CB -0.389 37.717 38.000 0.177 0.000 1.055 55 I HN 0.546 nan 8.210 nan 0.000 0.418 56 S N -0.257 115.437 115.700 -0.010 0.000 2.419 56 S HA -0.175 4.297 4.470 0.002 0.000 0.233 56 S C 1.908 176.485 174.600 -0.040 0.000 1.016 56 S CA 1.562 59.751 58.200 -0.017 0.000 0.974 56 S CB -0.795 62.387 63.200 -0.030 0.000 0.786 56 S HN 0.622 nan 8.310 nan 0.000 0.492 57 T N -2.595 111.888 114.554 -0.118 0.000 3.037 57 T HA 0.293 4.644 4.350 0.002 0.000 0.252 57 T C 1.335 176.025 174.700 -0.017 0.000 1.073 57 T CA -0.149 61.882 62.100 -0.115 0.000 1.091 57 T CB -0.508 68.237 68.868 -0.206 0.000 0.935 57 T HN 0.216 nan 8.240 nan 0.000 0.488 58 F N 1.935 121.906 119.950 0.035 0.000 2.113 58 F HA 0.279 4.808 4.527 0.002 0.000 0.297 58 F C 2.217 177.983 175.800 -0.057 0.000 1.103 58 F CA -0.242 57.791 58.000 0.054 0.000 1.248 58 F CB -0.740 38.373 39.000 0.187 0.000 0.999 58 F HN 0.139 nan 8.300 nan 0.000 0.475 59 I N -0.091 120.563 120.570 0.139 0.000 2.179 59 I HA -0.228 3.943 4.170 0.002 0.000 0.242 59 I C -0.496 175.625 176.117 0.007 0.000 1.088 59 I CA 1.354 62.665 61.300 0.018 0.000 1.357 59 I CB -1.671 36.346 38.000 0.028 0.000 1.051 59 I HN 0.048 nan 8.210 nan 0.000 0.409 60 P HA -0.186 nan 4.420 nan 0.000 0.215 60 P C 1.445 178.748 177.300 0.005 0.000 1.153 60 P CA 1.478 64.583 63.100 0.007 0.000 0.853 60 P CB -0.028 31.674 31.700 0.003 0.000 0.788 61 Q N -1.138 118.678 119.800 0.027 0.000 2.172 61 Q HA -0.036 4.305 4.340 0.002 0.000 0.200 61 Q C 2.155 178.149 176.000 -0.010 0.000 0.964 61 Q CA 0.890 56.709 55.803 0.027 0.000 0.855 61 Q CB -0.526 28.261 28.738 0.082 0.000 0.918 61 Q HN 0.295 nan 8.270 nan 0.000 0.444 62 L N -0.039 121.150 121.223 -0.058 0.000 2.093 62 L HA -0.157 4.184 4.340 0.002 0.000 0.208 62 L C 2.390 179.211 176.870 -0.082 0.000 1.085 62 L CA 0.995 55.750 54.840 -0.142 0.000 0.755 62 L CB -0.262 41.616 42.059 -0.302 0.000 0.904 62 L HN 0.344 nan 8.230 nan 0.000 0.435 63 M N -0.792 118.777 119.600 -0.052 0.000 2.175 63 M HA -0.162 4.319 4.480 0.002 0.000 0.264 63 M C 2.479 178.767 176.300 -0.019 0.000 1.063 63 M CA 1.712 56.995 55.300 -0.028 0.000 1.119 63 M CB -0.486 32.105 32.600 -0.014 0.000 1.377 63 M HN 0.291 nan 8.290 nan 0.000 0.415 64 A N 0.327 123.138 122.820 -0.016 0.000 1.972 64 A HA -0.084 4.237 4.320 0.002 0.000 0.219 64 A C 1.962 179.541 177.584 -0.007 0.000 1.169 64 A CA 1.246 53.277 52.037 -0.009 0.000 0.635 64 A CB -0.741 18.255 19.000 -0.006 0.000 0.810 64 A HN 0.494 nan 8.150 nan 0.000 0.446 65 L N -0.701 120.514 121.223 -0.014 0.000 2.591 65 L HA 0.056 4.397 4.340 0.002 0.000 0.228 65 L C 0.181 177.045 176.870 -0.010 0.000 1.133 65 L CA -0.110 54.725 54.840 -0.009 0.000 0.880 65 L CB -0.159 41.890 42.059 -0.016 0.000 1.033 65 L HN 0.214 nan 8.230 nan 0.000 0.450 66 K N 0.697 121.089 120.400 -0.014 0.000 2.484 66 K HA 0.189 4.510 4.320 0.002 0.000 0.280 66 K C 1.168 177.766 176.600 -0.003 0.000 1.013 66 K CA 0.761 57.042 56.287 -0.010 0.000 1.029 66 K CB 0.411 32.905 32.500 -0.011 0.000 0.902 66 K HN 0.229 nan 8.250 nan 0.000 0.481 67 G N 1.496 110.296 108.800 -0.001 0.000 2.241 67 G HA2 -0.307 3.654 3.960 0.002 0.000 0.244 67 G HA3 -0.307 3.654 3.960 0.002 0.000 0.244 67 G C 0.305 175.210 174.900 0.010 0.000 0.998 67 G CA 0.300 45.401 45.100 0.003 0.000 0.621 67 G HN 0.629 nan 8.290 nan 0.000 0.519 68 S N 0.609 116.317 115.700 0.012 0.000 2.576 68 S HA 0.636 5.107 4.470 0.002 0.000 0.276 68 S C 1.679 176.297 174.600 0.029 0.000 1.339 68 S CA 0.694 58.908 58.200 0.023 0.000 1.039 68 S CB 1.288 64.504 63.200 0.026 0.000 0.902 68 S HN 1.613 nan 8.310 nan 0.000 0.516 69 A N 3.845 126.689 122.820 0.039 0.000 2.119 69 A HA 0.220 4.541 4.320 0.002 0.000 0.216 69 A C 1.083 178.707 177.584 0.067 0.000 1.152 69 A CA 0.214 52.280 52.037 0.049 0.000 0.708 69 A CB -0.472 18.558 19.000 0.050 0.000 0.805 69 A HN 0.717 nan 8.150 nan 0.000 0.460 70 S N 0.834 116.576 115.700 0.071 0.000 2.531 70 S HA 0.451 4.922 4.470 0.002 0.000 0.279 70 S C 0.359 174.977 174.600 0.031 0.000 1.305 70 S CA 0.003 58.253 58.200 0.083 0.000 1.058 70 S CB 0.925 64.183 63.200 0.097 0.000 0.899 70 S HN 0.620 nan 8.310 nan 0.000 0.493 71 A N 5.629 128.442 122.820 -0.012 0.000 2.354 71 A HA 0.503 4.824 4.320 0.002 0.000 0.281 71 A C -2.541 174.953 177.584 -0.150 0.000 1.174 71 A CA -1.525 50.440 52.037 -0.120 0.000 0.828 71 A CB -0.206 18.584 19.000 -0.352 0.000 1.099 71 A HN 0.436 nan 8.150 nan 0.000 0.516 72 P HA 0.369 nan 4.420 nan 0.000 0.281 72 P C -0.872 176.391 177.300 -0.061 0.000 1.252 72 P CA -0.054 63.026 63.100 -0.033 0.000 0.778 72 P CB 1.264 32.970 31.700 0.010 0.000 0.895 73 V N 4.411 124.237 119.914 -0.147 0.000 2.638 73 V HA 0.342 4.463 4.120 0.002 0.000 0.306 73 V C -0.237 175.521 176.094 -0.560 0.000 1.052 73 V CA -0.829 61.293 62.300 -0.296 0.000 0.885 73 V CB 2.429 34.149 31.823 -0.173 0.000 0.999 73 V HN 0.280 nan 8.190 nan 0.000 0.424 74 V N 5.748 125.047 119.914 -1.025 0.000 2.427 74 V HA 0.594 4.715 4.120 0.002 0.000 0.286 74 V C 0.054 175.705 176.094 -0.738 0.000 1.034 74 V CA -0.575 60.941 62.300 -1.307 0.000 0.893 74 V CB 1.541 31.832 31.823 -2.553 0.000 0.982 74 V HN 0.872 nan 8.190 nan 0.000 0.452 75 R N 5.904 126.111 120.500 -0.489 0.000 2.215 75 R HA 0.380 4.721 4.340 0.002 0.000 0.337 75 R C -0.454 175.773 176.300 -0.122 0.000 1.010 75 R CA -0.273 55.682 56.100 -0.241 0.000 0.871 75 R CB 1.118 31.314 30.300 -0.172 0.000 1.134 75 R HN 0.803 nan 8.270 nan 0.000 0.477 76 V N 3.521 123.394 119.914 -0.068 0.000 2.999 76 V HA 0.183 4.304 4.120 0.002 0.000 0.307 76 V C -1.469 174.655 176.094 0.052 0.000 1.084 76 V CA -1.053 61.254 62.300 0.011 0.000 1.155 76 V CB 0.799 32.661 31.823 0.065 0.000 0.975 76 V HN 0.596 nan 8.190 nan 0.000 0.490 77 P HA 0.020 nan 4.420 nan 0.000 0.220 77 P C 0.613 177.951 177.300 0.065 0.000 1.148 77 P CA 1.384 64.510 63.100 0.044 0.000 0.803 77 P CB 0.229 31.953 31.700 0.040 0.000 0.782 78 T N -1.519 113.081 114.554 0.077 0.000 2.775 78 T HA 0.206 4.558 4.350 0.002 0.000 0.320 78 T C -1.595 173.153 174.700 0.080 0.000 1.597 78 T CA -0.699 61.459 62.100 0.096 0.000 1.022 78 T CB 0.580 69.491 68.868 0.071 0.000 1.485 78 T HN -0.246 nan 8.240 nan 0.000 0.494 79 N N 2.751 121.503 118.700 0.087 0.000 2.605 79 N HA 0.326 5.067 4.740 0.002 0.000 0.258 79 N C -0.748 174.781 175.510 0.031 0.000 1.156 79 N CA -0.236 52.849 53.050 0.058 0.000 1.008 79 N CB -0.157 38.373 38.487 0.070 0.000 1.354 79 N HN 0.676 nan 8.380 nan 0.000 0.509 80 E N 2.086 122.298 120.200 0.018 0.000 2.383 80 E HA 0.525 4.876 4.350 0.002 0.000 0.275 80 E C -2.385 174.209 176.600 -0.010 0.000 0.918 80 E CA -1.662 54.742 56.400 0.006 0.000 0.764 80 E CB 1.272 30.981 29.700 0.014 0.000 1.252 80 E HN 0.018 nan 8.360 nan 0.000 0.449 81 P HA -0.174 nan 4.420 nan 0.000 0.215 81 P C 1.351 178.635 177.300 -0.026 0.000 1.157 81 P CA 0.932 64.011 63.100 -0.036 0.000 0.868 81 P CB 0.026 31.709 31.700 -0.029 0.000 0.788 82 V N 0.140 120.050 119.914 -0.006 0.000 2.233 82 V HA -0.240 3.881 4.120 0.002 0.000 0.247 82 V C 2.511 178.617 176.094 0.021 0.000 1.050 82 V CA 1.938 64.242 62.300 0.008 0.000 1.010 82 V CB -1.270 30.563 31.823 0.016 0.000 0.637 82 V HN 0.006 nan 8.190 nan 0.000 0.444 83 I N -0.411 120.178 120.570 0.032 0.000 2.361 83 I HA -0.174 3.997 4.170 0.002 0.000 0.251 83 I C 2.034 178.192 176.117 0.068 0.000 1.133 83 I CA 1.426 62.762 61.300 0.060 0.000 1.413 83 I CB -0.271 37.771 38.000 0.070 0.000 1.073 83 I HN 0.202 nan 8.210 nan 0.000 0.424 84 I N 0.253 120.838 120.570 0.026 0.000 2.252 84 I HA -0.308 3.863 4.170 0.002 0.000 0.245 84 I C 2.496 178.595 176.117 -0.032 0.000 1.102 84 I CA 1.402 62.693 61.300 -0.014 0.000 1.385 84 I CB -0.548 37.357 38.000 -0.159 0.000 1.064 84 I HN 0.230 nan 8.210 nan 0.000 0.414 85 K N 1.495 121.872 120.400 -0.039 0.000 2.032 85 K HA -0.212 4.109 4.320 0.002 0.000 0.209 85 K C 2.297 178.900 176.600 0.005 0.000 1.048 85 K CA 1.625 57.890 56.287 -0.035 0.000 0.927 85 K CB -0.065 32.425 32.500 -0.016 0.000 0.712 85 K HN 0.207 nan 8.250 nan 0.000 0.441 86 R N 0.323 120.847 120.500 0.040 0.000 2.092 86 R HA -0.037 4.304 4.340 0.002 0.000 0.231 86 R C 2.442 178.800 176.300 0.096 0.000 1.119 86 R CA 1.302 57.439 56.100 0.061 0.000 0.970 86 R CB -0.273 30.073 30.300 0.077 0.000 0.864 86 R HN 0.240 nan 8.270 nan 0.000 0.440 87 L N 0.469 121.786 121.223 0.156 0.000 2.156 87 L HA -0.136 4.205 4.340 0.002 0.000 0.208 87 L C 2.220 179.252 176.870 0.269 0.000 1.095 87 L CA 0.880 55.868 54.840 0.245 0.000 0.770 87 L CB -0.306 41.905 42.059 0.252 0.000 0.914 87 L HN 0.177 nan 8.230 nan 0.000 0.439 88 L N -0.466 120.899 121.223 0.236 0.000 2.017 88 L HA -0.230 4.111 4.340 0.002 0.000 0.208 88 L C 2.220 179.062 176.870 -0.046 0.000 1.073 88 L CA 1.244 56.181 54.840 0.162 0.000 0.745 88 L CB -0.553 41.517 42.059 0.020 0.000 0.894 88 L HN 0.261 nan 8.230 nan 0.000 0.432 89 D N 0.231 120.556 120.400 -0.124 0.000 2.178 89 D HA -0.145 4.496 4.640 0.002 0.000 0.201 89 D C 2.060 178.248 176.300 -0.185 0.000 0.980 89 D CA 1.472 55.283 54.000 -0.315 0.000 0.842 89 D CB -0.101 40.509 40.800 -0.317 0.000 0.948 89 D HN 0.534 nan 8.370 nan 0.000 0.472 90 I N -3.353 117.153 120.570 -0.106 0.000 3.291 90 I HA 0.204 4.375 4.170 0.002 0.000 0.279 90 I C 1.326 177.279 176.117 -0.275 0.000 1.294 90 I CA 0.905 62.132 61.300 -0.122 0.000 1.428 90 I CB 0.093 38.065 38.000 -0.046 0.000 1.070 90 I HN 0.006 nan 8.210 nan 0.000 0.478 91 G N 0.343 108.919 108.800 -0.373 0.000 2.234 91 G HA2 -0.117 3.844 3.960 0.002 0.000 0.153 91 G HA3 -0.117 3.844 3.960 0.002 0.000 0.153 91 G C -0.253 174.135 174.900 -0.853 0.000 1.013 91 G CA -0.696 44.063 45.100 -0.569 0.000 0.712 91 G HN 0.188 nan 8.290 nan 0.000 0.491 92 F N 0.902 120.512 119.950 -0.568 0.000 2.410 92 F HA 0.662 5.190 4.527 0.002 0.000 0.348 92 F C 1.040 176.535 175.800 -0.508 0.000 1.106 92 F CA -0.450 57.191 58.000 -0.599 0.000 1.163 92 F CB 0.991 39.529 39.000 -0.770 0.000 1.129 92 F HN 0.076 nan 8.300 nan 0.000 0.516 93 Y N 0.251 120.661 120.300 0.185 0.000 2.453 93 Y HA 0.267 4.818 4.550 0.002 0.000 0.247 93 Y C 0.113 176.180 175.900 0.278 0.000 1.124 93 Y CA -0.465 57.814 58.100 0.299 0.000 1.243 93 Y CB 0.196 38.818 38.460 0.271 0.000 1.213 93 Y HN 0.329 nan 8.280 nan 0.000 0.523 94 N N 0.382 119.182 118.700 0.166 0.000 2.296 94 N HA 0.372 5.113 4.740 0.002 0.000 0.294 94 N C -1.711 173.641 175.510 -0.264 0.000 1.033 94 N CA -0.291 52.827 53.050 0.113 0.000 0.839 94 N CB 1.957 40.482 38.487 0.064 0.000 1.395 94 N HN -0.123 nan 8.380 nan 0.000 0.479 95 F N 0.781 120.686 119.950 -0.075 0.000 2.551 95 F HA 0.497 5.025 4.527 0.002 0.000 0.316 95 F C 0.019 175.745 175.800 -0.123 0.000 1.089 95 F CA -0.711 57.197 58.000 -0.152 0.000 0.915 95 F CB 1.980 40.901 39.000 -0.130 0.000 1.186 95 F HN 0.102 nan 8.300 nan 0.000 0.456 96 L N 4.866 126.075 121.223 -0.023 0.000 2.298 96 L HA 0.537 4.878 4.340 0.002 0.000 0.284 96 L C -1.199 175.693 176.870 0.037 0.000 1.013 96 L CA -0.692 54.133 54.840 -0.025 0.000 0.824 96 L CB 1.010 42.980 42.059 -0.148 0.000 1.221 96 L HN 0.421 nan 8.230 nan 0.000 0.418 97 I N 6.576 127.195 120.570 0.083 0.000 2.330 97 I HA 0.360 4.531 4.170 0.002 0.000 0.289 97 I C -2.079 174.103 176.117 0.109 0.000 1.001 97 I CA -2.471 58.885 61.300 0.094 0.000 1.193 97 I CB 1.107 39.157 38.000 0.083 0.000 1.345 97 I HN 0.310 nan 8.210 nan 0.000 0.461 98 P HA 0.174 nan 4.420 nan 0.000 0.274 98 P C -0.362 177.035 177.300 0.162 0.000 1.237 98 P CA -0.301 62.844 63.100 0.075 0.000 0.793 98 P CB 0.466 32.235 31.700 0.115 0.000 0.977 99 F N -1.611 118.418 119.950 0.130 0.000 2.738 99 F HA -0.183 4.345 4.527 0.002 0.000 0.232 99 F C 0.200 176.048 175.800 0.079 0.000 1.025 99 F CA 0.483 58.542 58.000 0.099 0.000 0.895 99 F CB -2.048 37.001 39.000 0.081 0.000 0.839 99 F HN -0.030 nan 8.300 nan 0.000 0.850 100 V N 1.745 121.776 119.914 0.194 0.000 2.368 100 V HA 0.128 4.249 4.120 0.002 0.000 0.266 100 V C 1.029 177.202 176.094 0.131 0.000 1.045 100 V CA -0.074 62.309 62.300 0.140 0.000 0.899 100 V CB 1.342 33.228 31.823 0.105 0.000 1.006 100 V HN 0.509 nan 8.190 nan 0.000 0.470 101 E N 2.447 122.719 120.200 0.119 0.000 2.490 101 E HA 0.129 4.480 4.350 0.002 0.000 0.209 101 E C 0.582 177.221 176.600 0.064 0.000 0.971 101 E CA 0.257 56.717 56.400 0.101 0.000 0.988 101 E CB 1.117 30.881 29.700 0.107 0.000 1.029 101 E HN 0.804 nan 8.360 nan 0.000 0.496 102 T N -2.608 111.976 114.554 0.050 0.000 2.864 102 T HA 0.255 4.606 4.350 0.002 0.000 0.299 102 T C 0.528 175.239 174.700 0.019 0.000 1.166 102 T CA -0.921 61.198 62.100 0.031 0.000 1.007 102 T CB 2.503 71.387 68.868 0.026 0.000 1.219 102 T HN -0.208 nan 8.240 nan 0.000 0.506 103 K N 0.235 120.639 120.400 0.007 0.000 2.063 103 K HA -0.175 4.146 4.320 0.002 0.000 0.208 103 K C 1.563 178.162 176.600 -0.001 0.000 1.048 103 K CA 1.979 58.264 56.287 -0.004 0.000 0.928 103 K CB -0.258 32.237 32.500 -0.008 0.000 0.713 103 K HN 0.659 nan 8.250 nan 0.000 0.442 104 E N 0.973 121.174 120.200 0.003 0.000 2.085 104 E HA -0.168 4.183 4.350 0.002 0.000 0.194 104 E C 1.858 178.460 176.600 0.002 0.000 0.994 104 E CA 1.554 57.954 56.400 0.001 0.000 0.801 104 E CB -0.056 29.646 29.700 0.003 0.000 0.743 104 E HN 0.424 nan 8.360 nan 0.000 0.453 105 E N 0.067 120.274 120.200 0.012 0.000 2.106 105 E HA -0.136 4.215 4.350 0.002 0.000 0.192 105 E C 2.005 178.614 176.600 0.013 0.000 0.984 105 E CA 0.862 57.273 56.400 0.019 0.000 0.806 105 E CB -0.131 29.593 29.700 0.040 0.000 0.750 105 E HN 0.277 nan 8.360 nan 0.000 0.458 106 A N 1.561 124.388 122.820 0.011 0.000 1.873 106 A HA -0.232 4.089 4.320 0.002 0.000 0.215 106 A C 1.919 179.495 177.584 -0.014 0.000 1.186 106 A CA 1.428 53.468 52.037 0.004 0.000 0.616 106 A CB -0.387 18.614 19.000 0.001 0.000 0.823 106 A HN 0.154 nan 8.150 nan 0.000 0.442 107 E N -0.081 120.109 120.200 -0.017 0.000 2.110 107 E HA -0.148 4.203 4.350 0.002 0.000 0.193 107 E C 1.929 178.509 176.600 -0.035 0.000 0.988 107 E CA 1.129 57.513 56.400 -0.026 0.000 0.804 107 E CB -0.316 29.371 29.700 -0.021 0.000 0.745 107 E HN 0.614 nan 8.360 nan 0.000 0.458 108 L N 0.605 121.811 121.223 -0.028 0.000 2.046 108 L HA -0.172 4.169 4.340 0.002 0.000 0.208 108 L C 2.594 179.431 176.870 -0.054 0.000 1.077 108 L CA 0.935 55.754 54.840 -0.035 0.000 0.747 108 L CB -0.454 41.592 42.059 -0.021 0.000 0.896 108 L HN 0.154 nan 8.230 nan 0.000 0.432 109 A N -0.298 122.493 122.820 -0.049 0.000 1.877 109 A HA -0.154 4.167 4.320 0.002 0.000 0.216 109 A C 2.334 179.846 177.584 -0.119 0.000 1.186 109 A CA 1.812 53.804 52.037 -0.075 0.000 0.620 109 A CB -0.844 18.132 19.000 -0.040 0.000 0.822 109 A HN 0.177 nan 8.150 nan 0.000 0.443 110 V N -0.075 119.783 119.914 -0.093 0.000 2.295 110 V HA -0.267 3.854 4.120 0.002 0.000 0.246 110 V C 3.072 179.090 176.094 -0.126 0.000 1.049 110 V CA 2.034 64.269 62.300 -0.108 0.000 1.024 110 V CB -1.284 30.494 31.823 -0.076 0.000 0.648 110 V HN 0.620 nan 8.190 nan 0.000 0.447 111 A N -0.385 122.375 122.820 -0.100 0.000 1.978 111 A HA -0.212 4.109 4.320 0.002 0.000 0.220 111 A C 2.404 179.912 177.584 -0.126 0.000 1.170 111 A CA 2.140 54.119 52.037 -0.097 0.000 0.636 111 A CB -0.671 18.289 19.000 -0.067 0.000 0.810 111 A HN 0.526 nan 8.150 nan 0.000 0.448 112 S N -0.501 115.113 115.700 -0.143 0.000 2.469 112 S HA -0.093 4.378 4.470 0.002 0.000 0.238 112 S C 1.786 176.235 174.600 -0.252 0.000 0.998 112 S CA 1.620 59.718 58.200 -0.171 0.000 0.957 112 S CB -0.388 62.712 63.200 -0.167 0.000 0.764 112 S HN 0.908 nan 8.310 nan 0.000 0.514 113 T N -0.721 113.658 114.554 -0.291 0.000 3.054 113 T HA 0.311 4.662 4.350 0.002 0.000 0.255 113 T C 0.363 174.866 174.700 -0.328 0.000 1.035 113 T CA -0.449 61.435 62.100 -0.360 0.000 0.941 113 T CB 0.194 68.811 68.868 -0.418 0.000 1.026 113 T HN 0.108 nan 8.240 nan 0.000 0.533 114 R N 0.461 120.799 120.500 -0.270 0.000 2.599 114 R HA 0.544 4.885 4.340 0.002 0.000 0.295 114 R C -1.232 174.948 176.300 -0.199 0.000 0.963 114 R CA -0.848 55.105 56.100 -0.245 0.000 0.883 114 R CB 1.202 31.419 30.300 -0.140 0.000 1.171 114 R HN 0.173 nan 8.270 nan 0.000 0.450 115 Y N 1.911 122.164 120.300 -0.077 0.000 2.357 115 Y HA 0.131 4.682 4.550 0.002 0.000 0.340 115 Y C -1.724 174.123 175.900 -0.088 0.000 1.260 115 Y CA -1.785 56.260 58.100 -0.092 0.000 1.425 115 Y CB -0.064 38.318 38.460 -0.130 0.000 1.326 115 Y HN 0.369 nan 8.280 nan 0.000 0.580 116 P HA 0.007 nan 4.420 nan 0.000 0.270 116 P C -1.837 175.467 177.300 0.006 0.000 1.223 116 P CA -0.824 62.290 63.100 0.023 0.000 0.785 116 P CB 0.374 32.076 31.700 0.002 0.000 0.923 117 P HA -0.009 nan 4.420 nan 0.000 0.240 117 P C 0.651 177.944 177.300 -0.011 0.000 1.190 117 P CA 0.958 64.053 63.100 -0.010 0.000 0.781 117 P CB 0.354 32.046 31.700 -0.013 0.000 0.931 118 E N 0.602 120.796 120.200 -0.011 0.000 2.077 118 E HA 0.033 4.384 4.350 0.002 0.000 0.193 118 E C 1.531 178.112 176.600 -0.032 0.000 0.989 118 E CA 1.417 57.804 56.400 -0.023 0.000 0.800 118 E CB -0.604 29.080 29.700 -0.028 0.000 0.746 118 E HN 0.342 nan 8.360 nan 0.000 0.452 119 G N -0.457 108.324 108.800 -0.032 0.000 3.222 119 G HA2 0.482 4.443 3.960 0.002 0.000 0.263 119 G HA3 0.482 4.443 3.960 0.002 0.000 0.263 119 G C -0.119 174.761 174.900 -0.033 0.000 1.312 119 G CA -0.353 44.718 45.100 -0.049 0.000 0.934 119 G HN 0.175 nan 8.290 nan 0.000 0.577 120 I N -1.969 118.572 120.570 -0.048 0.000 3.947 120 I HA 0.491 4.662 4.170 0.002 0.000 0.327 120 I C 0.630 176.730 176.117 -0.028 0.000 1.519 120 I CA -0.484 60.799 61.300 -0.028 0.000 1.122 120 I CB 0.420 38.401 38.000 -0.032 0.000 1.146 120 I HN 0.155 nan 8.210 nan 0.000 0.442 121 R N 2.540 123.004 120.500 -0.059 0.000 2.484 121 R HA 0.289 4.630 4.340 0.002 0.000 0.293 121 R C 0.543 176.894 176.300 0.084 0.000 1.023 121 R CA 0.325 56.377 56.100 -0.081 0.000 1.037 121 R CB 0.627 30.730 30.300 -0.329 0.000 0.951 121 R HN 0.462 nan 8.270 nan 0.000 0.418 122 G N 2.686 111.530 108.800 0.074 0.000 2.491 122 G HA2 0.262 4.223 3.960 0.002 0.000 0.242 122 G HA3 0.262 4.223 3.960 0.002 0.000 0.242 122 G C -0.481 174.569 174.900 0.251 0.000 1.266 122 G CA -0.620 44.554 45.100 0.122 0.000 0.844 122 G HN 0.460 nan 8.290 nan 0.000 0.571 123 V N 1.050 121.071 119.914 0.177 0.000 2.439 123 V HA 0.620 4.741 4.120 0.002 0.000 0.282 123 V C 0.424 176.630 176.094 0.186 0.000 1.039 123 V CA -0.497 61.889 62.300 0.145 0.000 0.913 123 V CB 1.302 33.013 31.823 -0.186 0.000 0.983 123 V HN 0.808 nan 8.190 nan 0.000 0.460 124 S N 2.350 118.255 115.700 0.342 0.000 2.547 124 S HA 0.450 4.921 4.470 0.002 0.000 0.281 124 S C 0.384 175.257 174.600 0.455 0.000 1.118 124 S CA -0.147 58.268 58.200 0.359 0.000 0.947 124 S CB 2.033 65.468 63.200 0.391 0.000 1.053 124 S HN 0.919 nan 8.310 nan 0.000 0.482 125 V N 1.686 121.758 119.914 0.262 0.000 3.406 125 V HA 0.449 4.570 4.120 0.002 0.000 0.263 125 V C 0.571 176.570 176.094 -0.157 0.000 1.172 125 V CA 0.781 63.157 62.300 0.128 0.000 1.140 125 V CB 0.031 31.920 31.823 0.109 0.000 0.784 125 V HN 0.624 nan 8.190 nan 0.000 0.467 126 S N 0.369 115.953 115.700 -0.193 0.000 2.603 126 S HA 0.735 5.206 4.470 0.002 0.000 0.274 126 S C -0.867 173.532 174.600 -0.336 0.000 1.168 126 S CA -0.309 57.681 58.200 -0.349 0.000 0.963 126 S CB 0.951 64.138 63.200 -0.023 0.000 1.078 126 S HN 1.016 nan 8.310 nan 0.000 0.477 127 H N 1.230 120.064 119.070 -0.393 0.000 2.876 127 H HA 0.496 5.053 4.556 0.002 0.000 0.284 127 H C 0.546 175.175 175.328 -1.165 0.000 1.445 127 H CA -1.015 54.698 56.048 -0.558 0.000 1.141 127 H CB 0.074 29.704 29.762 -0.221 0.000 1.816 127 H HN 0.317 nan 8.280 nan 0.000 0.511 128 R N -0.087 120.019 120.500 -0.657 0.000 2.096 128 R HA -0.062 4.279 4.340 0.002 0.000 0.235 128 R C 1.977 178.085 176.300 -0.320 0.000 1.127 128 R CA 1.494 57.247 56.100 -0.577 0.000 0.968 128 R CB -0.494 29.669 30.300 -0.228 0.000 0.861 128 R HN 0.635 nan 8.270 nan 0.000 0.440 129 A N 2.671 125.441 122.820 -0.083 0.000 1.940 129 A HA -0.199 4.122 4.320 0.002 0.000 0.219 129 A C 1.561 179.093 177.584 -0.086 0.000 1.176 129 A CA 1.883 53.932 52.037 0.019 0.000 0.631 129 A CB -0.453 18.609 19.000 0.104 0.000 0.814 129 A HN 0.492 nan 8.150 nan 0.000 0.446 130 N N -1.989 116.411 118.700 -0.501 0.000 2.273 130 N HA 0.193 4.934 4.740 0.002 0.000 0.231 130 N C 0.285 175.480 175.510 -0.525 0.000 1.134 130 N CA 0.113 52.660 53.050 -0.838 0.000 0.856 130 N CB 0.012 37.615 38.487 -1.472 0.000 1.068 130 N HN 0.149 nan 8.380 nan 0.000 0.510 131 M N 0.549 119.879 119.600 -0.450 0.000 2.140 131 M HA -0.249 4.232 4.480 0.002 0.000 0.191 131 M C -1.145 175.024 176.300 -0.218 0.000 0.454 131 M CA 0.016 55.117 55.300 -0.330 0.000 0.403 131 M CB -2.218 30.313 32.600 -0.115 0.000 1.031 131 M HN 0.335 nan 8.290 nan 0.000 0.937 132 F N -0.398 119.415 119.950 -0.229 0.000 3.027 132 F HA -0.072 4.456 4.527 0.002 0.000 0.276 132 F C 1.497 177.167 175.800 -0.217 0.000 0.967 132 F CA 1.728 59.596 58.000 -0.220 0.000 0.929 132 F CB -2.055 36.867 39.000 -0.131 0.000 0.873 132 F HN 1.104 nan 8.300 nan 0.000 0.787 133 G N -1.074 107.582 108.800 -0.240 0.000 2.159 133 G HA2 -0.294 3.667 3.960 0.002 0.000 0.256 133 G HA3 -0.294 3.667 3.960 0.002 0.000 0.256 133 G C 0.822 175.645 174.900 -0.128 0.000 0.977 133 G CA 0.853 45.837 45.100 -0.193 0.000 0.652 133 G HN 1.195 nan 8.290 nan 0.000 0.531 134 T N -2.363 112.122 114.554 -0.114 0.000 3.060 134 T HA 0.502 4.853 4.350 0.002 0.000 0.249 134 T C 0.827 175.481 174.700 -0.076 0.000 1.079 134 T CA 0.517 62.575 62.100 -0.071 0.000 1.013 134 T CB 0.823 69.669 68.868 -0.037 0.000 0.975 134 T HN 0.593 nan 8.240 nan 0.000 0.518 135 V N 2.840 122.688 119.914 -0.111 0.000 2.432 135 V HA 0.627 4.748 4.120 0.002 0.000 0.271 135 V C 0.945 177.056 176.094 0.029 0.000 1.046 135 V CA -1.199 61.066 62.300 -0.059 0.000 0.945 135 V CB 0.034 31.813 31.823 -0.074 0.000 0.992 135 V HN 0.673 nan 8.190 nan 0.000 0.471 136 A N 3.894 126.740 122.820 0.043 0.000 2.498 136 A HA 0.300 4.621 4.320 0.002 0.000 0.239 136 A C 0.950 178.609 177.584 0.126 0.000 1.068 136 A CA 0.176 52.250 52.037 0.063 0.000 0.766 136 A CB -0.316 18.713 19.000 0.048 0.000 1.003 136 A HN 1.095 nan 8.150 nan 0.000 0.497 137 D N 0.003 120.457 120.400 0.090 0.000 2.702 137 D HA -0.268 4.373 4.640 0.002 0.000 0.233 137 D C 0.309 176.707 176.300 0.163 0.000 1.164 137 D CA 1.522 55.583 54.000 0.100 0.000 0.638 137 D CB -1.333 39.518 40.800 0.085 0.000 1.041 137 D HN 0.722 nan 8.370 nan 0.000 0.422 138 Y N 0.390 120.721 120.300 0.052 0.000 2.030 138 Y HA -0.266 4.285 4.550 0.002 0.000 0.274 138 Y C 1.824 177.891 175.900 0.279 0.000 1.153 138 Y CA 2.255 60.452 58.100 0.162 0.000 1.115 138 Y CB -0.622 37.824 38.460 -0.022 0.000 0.969 138 Y HN 0.156 nan 8.280 nan 0.000 0.488 139 F N 0.100 120.084 119.950 0.056 0.000 2.087 139 F HA -0.304 4.224 4.527 0.002 0.000 0.299 139 F C 2.667 178.435 175.800 -0.054 0.000 1.100 139 F CA 1.339 59.307 58.000 -0.054 0.000 1.226 139 F CB -1.644 37.320 39.000 -0.060 0.000 0.983 139 F HN 0.216 nan 8.300 nan 0.000 0.479 140 A N -0.615 122.299 122.820 0.157 0.000 1.873 140 A HA -0.155 4.166 4.320 0.002 0.000 0.215 140 A C 2.162 179.717 177.584 -0.049 0.000 1.186 140 A CA 1.254 53.324 52.037 0.056 0.000 0.616 140 A CB -0.592 18.438 19.000 0.050 0.000 0.823 140 A HN 0.304 nan 8.150 nan 0.000 0.442 141 Q N -0.192 119.553 119.800 -0.092 0.000 2.167 141 Q HA -0.097 4.244 4.340 0.002 0.000 0.202 141 Q C 2.338 177.962 176.000 -0.627 0.000 0.970 141 Q CA 1.436 57.067 55.803 -0.286 0.000 0.855 141 Q CB -0.871 27.771 28.738 -0.160 0.000 0.911 141 Q HN 0.626 nan 8.270 nan 0.000 0.438 142 S N 1.342 116.734 115.700 -0.513 0.000 2.359 142 S HA -0.170 4.301 4.470 0.002 0.000 0.224 142 S C 1.605 176.020 174.600 -0.309 0.000 1.035 142 S CA 1.393 59.308 58.200 -0.475 0.000 1.018 142 S CB -0.062 62.915 63.200 -0.371 0.000 0.876 142 S HN 0.337 nan 8.310 nan 0.000 0.448 143 N N 0.920 119.507 118.700 -0.190 0.000 2.348 143 N HA -0.032 4.709 4.740 0.002 0.000 0.185 143 N C 1.136 176.550 175.510 -0.161 0.000 1.019 143 N CA 1.042 54.006 53.050 -0.143 0.000 0.880 143 N CB -0.105 38.347 38.487 -0.059 0.000 0.965 143 N HN 0.508 nan 8.380 nan 0.000 0.437 144 K N -0.748 119.523 120.400 -0.215 0.000 2.358 144 K HA 0.276 4.597 4.320 0.002 0.000 0.200 144 K C 0.062 176.526 176.600 -0.226 0.000 1.030 144 K CA 0.014 56.188 56.287 -0.189 0.000 1.097 144 K CB 0.667 33.066 32.500 -0.167 0.000 0.862 144 K HN 0.058 nan 8.250 nan 0.000 0.534 145 N N 0.766 119.279 118.700 -0.311 0.000 2.351 145 N HA 0.136 4.877 4.740 0.002 0.000 0.254 145 N C -0.892 174.604 175.510 -0.024 0.000 1.241 145 N CA 0.066 52.956 53.050 -0.267 0.000 0.883 145 N CB 1.035 39.113 38.487 -0.682 0.000 1.202 145 N HN 0.021 nan 8.380 nan 0.000 0.512 146 I N 1.444 122.016 120.570 0.004 0.000 2.377 146 I HA 0.231 4.402 4.170 0.002 0.000 0.293 146 I C 0.540 176.709 176.117 0.087 0.000 0.987 146 I CA -0.227 61.150 61.300 0.129 0.000 1.185 146 I CB 1.423 39.458 38.000 0.058 0.000 1.341 146 I HN -0.232 nan 8.210 nan 0.000 0.455 147 T N 6.704 121.359 114.554 0.169 0.000 2.771 147 T HA 0.505 4.856 4.350 0.002 0.000 0.291 147 T C 0.192 174.952 174.700 0.101 0.000 0.954 147 T CA -0.296 61.854 62.100 0.083 0.000 1.045 147 T CB 1.080 70.015 68.868 0.112 0.000 0.917 147 T HN 0.174 nan 8.240 nan 0.000 0.484 148 I N 4.848 125.422 120.570 0.006 0.000 2.382 148 I HA 0.350 4.521 4.170 0.002 0.000 0.285 148 I C -0.450 175.660 176.117 -0.011 0.000 1.007 148 I CA -0.615 60.694 61.300 0.015 0.000 1.142 148 I CB 1.264 39.247 38.000 -0.028 0.000 1.289 148 I HN 0.499 nan 8.210 nan 0.000 0.453 149 L N 7.374 128.611 121.223 0.023 0.000 2.298 149 L HA 0.503 4.844 4.340 0.002 0.000 0.284 149 L C 0.082 177.033 176.870 0.135 0.000 1.013 149 L CA -0.992 53.881 54.840 0.055 0.000 0.824 149 L CB 1.674 43.744 42.059 0.018 0.000 1.221 149 L HN 0.342 nan 8.230 nan 0.000 0.418 150 V N 0.614 120.628 119.914 0.167 0.000 2.481 150 V HA 0.428 4.549 4.120 0.002 0.000 0.286 150 V C -0.124 176.117 176.094 0.245 0.000 1.042 150 V CA -0.659 61.739 62.300 0.164 0.000 0.928 150 V CB 1.348 33.238 31.823 0.112 0.000 0.986 150 V HN 0.779 nan 8.190 nan 0.000 0.462 151 Q N 4.156 124.087 119.800 0.218 0.000 2.303 151 Q HA 0.501 4.842 4.340 0.002 0.000 0.257 151 Q C -0.980 175.102 176.000 0.137 0.000 0.941 151 Q CA -0.620 55.334 55.803 0.250 0.000 0.931 151 Q CB 1.974 30.841 28.738 0.215 0.000 1.215 151 Q HN 0.662 nan 8.270 nan 0.000 0.437 152 I N 3.732 124.373 120.570 0.120 0.000 2.291 152 I HA 0.085 4.256 4.170 0.002 0.000 0.290 152 I C 0.596 176.730 176.117 0.028 0.000 1.050 152 I CA 0.147 61.491 61.300 0.072 0.000 1.245 152 I CB 0.306 38.343 38.000 0.061 0.000 1.405 152 I HN 0.797 nan 8.210 nan 0.000 0.478 153 E N 4.039 124.252 120.200 0.022 0.000 3.313 153 E HA 0.240 4.591 4.350 0.002 0.000 0.164 153 E C -0.548 176.114 176.600 0.103 0.000 0.947 153 E CA -0.450 55.943 56.400 -0.012 0.000 1.390 153 E CB 0.409 30.009 29.700 -0.167 0.000 1.058 153 E HN 0.434 nan 8.360 nan 0.000 0.436 154 S N -0.689 115.099 115.700 0.147 0.000 2.570 154 S HA 0.190 4.661 4.470 0.002 0.000 0.270 154 S C 0.549 175.221 174.600 0.120 0.000 1.149 154 S CA -0.719 57.593 58.200 0.188 0.000 0.837 154 S CB 2.142 65.510 63.200 0.279 0.000 1.124 154 S HN -0.012 nan 8.310 nan 0.000 0.465 155 Q N 1.015 120.873 119.800 0.098 0.000 2.096 155 Q HA -0.161 4.180 4.340 0.002 0.000 0.204 155 Q C 2.043 178.085 176.000 0.071 0.000 0.982 155 Q CA 2.493 58.339 55.803 0.072 0.000 0.850 155 Q CB -0.454 28.316 28.738 0.053 0.000 0.901 155 Q HN 0.846 nan 8.270 nan 0.000 0.422 156 Q N -1.392 118.452 119.800 0.073 0.000 2.119 156 Q HA -0.097 4.244 4.340 0.002 0.000 0.201 156 Q C 1.850 177.894 176.000 0.073 0.000 0.972 156 Q CA 1.406 57.248 55.803 0.065 0.000 0.847 156 Q CB -0.514 28.260 28.738 0.059 0.000 0.903 156 Q HN 0.564 nan 8.270 nan 0.000 0.433 157 G N -0.178 108.678 108.800 0.092 0.000 2.440 157 G HA2 -0.233 3.728 3.960 0.002 0.000 0.218 157 G HA3 -0.233 3.728 3.960 0.002 0.000 0.218 157 G C 1.390 176.334 174.900 0.075 0.000 1.154 157 G CA 1.042 46.195 45.100 0.088 0.000 0.767 157 G HN 0.296 nan 8.290 nan 0.000 0.552 158 V N 1.422 121.385 119.914 0.083 0.000 2.307 158 V HA -0.143 3.978 4.120 0.002 0.000 0.245 158 V C 2.567 178.730 176.094 0.114 0.000 1.045 158 V CA 2.118 64.478 62.300 0.100 0.000 1.024 158 V CB -0.435 31.454 31.823 0.110 0.000 0.651 158 V HN 0.270 nan 8.190 nan 0.000 0.449 159 D N 0.511 120.964 120.400 0.088 0.000 2.149 159 D HA -0.148 4.493 4.640 0.002 0.000 0.198 159 D C 1.589 177.931 176.300 0.070 0.000 0.990 159 D CA 1.527 55.574 54.000 0.078 0.000 0.839 159 D CB -0.452 40.380 40.800 0.054 0.000 0.948 159 D HN 0.576 nan 8.370 nan 0.000 0.460 160 N N -0.241 118.492 118.700 0.054 0.000 2.251 160 N HA 0.034 4.775 4.740 0.002 0.000 0.217 160 N C 1.417 176.933 175.510 0.010 0.000 1.124 160 N CA -0.225 52.844 53.050 0.032 0.000 0.843 160 N CB 1.161 39.665 38.487 0.028 0.000 1.024 160 N HN -0.127 nan 8.380 nan 0.000 0.501 161 V N 1.070 120.995 119.914 0.018 0.000 2.380 161 V HA -0.291 3.830 4.120 0.002 0.000 0.251 161 V C 1.527 177.566 176.094 -0.092 0.000 1.063 161 V CA 2.002 64.289 62.300 -0.021 0.000 1.055 161 V CB -0.177 31.627 31.823 -0.032 0.000 0.657 161 V HN 0.364 nan 8.190 nan 0.000 0.455 162 D N 0.195 120.546 120.400 -0.082 0.000 2.097 162 D HA -0.114 4.527 4.640 0.002 0.000 0.197 162 D C 2.194 178.281 176.300 -0.355 0.000 0.984 162 D CA 1.693 55.565 54.000 -0.214 0.000 0.826 162 D CB -0.235 40.590 40.800 0.042 0.000 0.973 162 D HN 0.556 nan 8.370 nan 0.000 0.460 163 A N 0.881 123.615 122.820 -0.144 0.000 1.933 163 A HA -0.119 4.202 4.320 0.002 0.000 0.218 163 A C 2.356 179.869 177.584 -0.118 0.000 1.175 163 A CA 0.789 52.761 52.037 -0.107 0.000 0.628 163 A CB -0.610 18.368 19.000 -0.038 0.000 0.814 163 A HN 0.172 nan 8.150 nan 0.000 0.444 164 I N -0.407 120.102 120.570 -0.101 0.000 2.202 164 I HA -0.237 3.934 4.170 0.002 0.000 0.242 164 I C 2.929 178.989 176.117 -0.096 0.000 1.091 164 I CA 1.067 62.327 61.300 -0.066 0.000 1.368 164 I CB -0.321 37.666 38.000 -0.022 0.000 1.058 164 I HN 0.339 nan 8.210 nan 0.000 0.410 165 A N 0.592 123.309 122.820 -0.171 0.000 2.015 165 A HA -0.050 4.271 4.320 0.002 0.000 0.219 165 A C 2.387 179.866 177.584 -0.175 0.000 1.163 165 A CA 1.586 53.526 52.037 -0.161 0.000 0.646 165 A CB -0.608 18.282 19.000 -0.183 0.000 0.806 165 A HN 0.435 nan 8.150 nan 0.000 0.448 166 A N -0.893 121.748 122.820 -0.299 0.000 2.167 166 A HA 0.212 4.533 4.320 0.002 0.000 0.214 166 A C 1.159 178.720 177.584 -0.040 0.000 1.151 166 A CA 0.809 52.779 52.037 -0.113 0.000 0.735 166 A CB -0.687 18.258 19.000 -0.091 0.000 0.802 166 A HN 0.305 nan 8.150 nan 0.000 0.467 167 T N 1.650 116.171 114.554 -0.056 0.000 2.853 167 T HA 0.232 4.583 4.350 0.002 0.000 0.298 167 T C 0.116 174.801 174.700 -0.025 0.000 0.978 167 T CA 0.011 62.092 62.100 -0.033 0.000 1.152 167 T CB 0.648 69.497 68.868 -0.033 0.000 0.914 167 T HN 0.468 nan 8.240 nan 0.000 0.539 168 E N 1.795 121.982 120.200 -0.022 0.000 2.415 168 E HA 0.349 4.700 4.350 0.002 0.000 0.263 168 E C 1.281 177.859 176.600 -0.036 0.000 0.995 168 E CA 1.191 57.576 56.400 -0.026 0.000 0.915 168 E CB -0.288 29.397 29.700 -0.024 0.000 0.951 168 E HN 0.810 nan 8.360 nan 0.000 0.449 169 G N 2.825 111.600 108.800 -0.042 0.000 2.232 169 G HA2 -0.241 3.720 3.960 0.002 0.000 0.226 169 G HA3 -0.241 3.720 3.960 0.002 0.000 0.226 169 G C -0.027 174.842 174.900 -0.051 0.000 0.996 169 G CA -0.058 45.010 45.100 -0.053 0.000 0.626 169 G HN 0.579 nan 8.290 nan 0.000 0.509 170 V N 2.837 122.728 119.914 -0.038 0.000 2.397 170 V HA 0.232 4.353 4.120 0.002 0.000 0.262 170 V C 1.028 177.098 176.094 -0.040 0.000 1.047 170 V CA 0.556 62.840 62.300 -0.028 0.000 1.003 170 V CB 1.198 33.014 31.823 -0.012 0.000 1.037 170 V HN 0.344 nan 8.190 nan 0.000 0.480 171 D N 3.837 124.195 120.400 -0.071 0.000 2.249 171 D HA 0.113 4.754 4.640 0.002 0.000 0.205 171 D C 0.902 177.111 176.300 -0.152 0.000 0.962 171 D CA 1.011 54.933 54.000 -0.129 0.000 0.860 171 D CB 0.888 41.573 40.800 -0.191 0.000 0.955 171 D HN 0.675 nan 8.370 nan 0.000 0.505 172 G N 0.128 108.877 108.800 -0.085 0.000 2.720 172 G HA2 0.457 4.418 3.960 0.002 0.000 0.295 172 G HA3 0.457 4.418 3.960 0.002 0.000 0.295 172 G C -1.331 173.751 174.900 0.302 0.000 1.437 172 G CA -0.517 44.619 45.100 0.060 0.000 0.886 172 G HN -0.105 nan 8.290 nan 0.000 0.509 173 I N 1.744 122.559 120.570 0.408 0.000 2.330 173 I HA 0.343 4.514 4.170 0.002 0.000 0.286 173 I C -0.946 175.373 176.117 0.336 0.000 1.025 173 I CA -0.785 60.696 61.300 0.301 0.000 1.197 173 I CB 0.784 38.885 38.000 0.168 0.000 1.358 173 I HN 0.372 nan 8.210 nan 0.000 0.467 174 F N 6.990 127.078 119.950 0.229 0.000 2.420 174 F HA 0.500 5.028 4.527 0.002 0.000 0.342 174 F C -0.164 175.696 175.800 0.101 0.000 1.113 174 F CA -0.522 57.560 58.000 0.137 0.000 1.059 174 F CB 1.419 40.614 39.000 0.324 0.000 1.128 174 F HN 0.093 nan 8.300 nan 0.000 0.475 175 V N 5.255 124.812 119.914 -0.594 0.000 2.407 175 V HA 0.457 4.578 4.120 0.002 0.000 0.278 175 V C 0.453 176.223 176.094 -0.539 0.000 1.037 175 V CA -0.528 61.533 62.300 -0.399 0.000 0.900 175 V CB 1.154 32.785 31.823 -0.319 0.000 0.983 175 V HN 0.942 nan 8.190 nan 0.000 0.459 176 G N 6.370 115.072 108.800 -0.163 0.000 2.571 176 G HA2 0.389 4.350 3.960 0.002 0.000 0.327 176 G HA3 0.389 4.350 3.960 0.002 0.000 0.327 176 G C -1.049 173.772 174.900 -0.131 0.000 1.008 176 G CA -0.990 44.072 45.100 -0.063 0.000 1.136 176 G HN 0.589 nan 8.290 nan 0.000 0.444 177 P HA -0.191 nan 4.420 nan 0.000 0.216 177 P C 1.882 179.135 177.300 -0.078 0.000 1.157 177 P CA 1.323 64.342 63.100 -0.135 0.000 0.880 177 P CB 0.348 31.964 31.700 -0.139 0.000 0.791 178 S N -0.047 115.600 115.700 -0.087 0.000 2.356 178 S HA -0.130 4.341 4.470 0.002 0.000 0.223 178 S C 1.735 176.324 174.600 -0.018 0.000 1.032 178 S CA 1.542 59.706 58.200 -0.060 0.000 1.005 178 S CB -0.962 62.177 63.200 -0.101 0.000 0.867 178 S HN 0.236 nan 8.310 nan 0.000 0.449 179 D N 0.926 121.314 120.400 -0.020 0.000 2.183 179 D HA -0.015 4.626 4.640 0.002 0.000 0.203 179 D C 1.911 178.252 176.300 0.068 0.000 0.969 179 D CA 0.491 54.524 54.000 0.054 0.000 0.842 179 D CB -0.249 40.546 40.800 -0.008 0.000 0.957 179 D HN 0.198 nan 8.370 nan 0.000 0.484 180 L N 1.213 122.445 121.223 0.015 0.000 2.056 180 L HA -0.064 4.277 4.340 0.002 0.000 0.207 180 L C 2.195 179.096 176.870 0.052 0.000 1.078 180 L CA 1.641 56.499 54.840 0.030 0.000 0.749 180 L CB -0.691 41.358 42.059 -0.016 0.000 0.901 180 L HN -0.075 nan 8.230 nan 0.000 0.433 181 A N -0.382 122.464 122.820 0.044 0.000 1.877 181 A HA -0.137 4.184 4.320 0.002 0.000 0.216 181 A C 2.464 180.099 177.584 0.085 0.000 1.186 181 A CA 1.975 54.060 52.037 0.080 0.000 0.620 181 A CB -1.262 17.777 19.000 0.064 0.000 0.822 181 A HN 0.575 nan 8.150 nan 0.000 0.443 182 A N -0.176 122.680 122.820 0.060 0.000 1.902 182 A HA 0.135 4.456 4.320 0.002 0.000 0.217 182 A C 2.495 180.104 177.584 0.042 0.000 1.181 182 A CA 2.173 54.238 52.037 0.046 0.000 0.623 182 A CB -1.039 17.998 19.000 0.061 0.000 0.818 182 A HN 1.140 nan 8.150 nan 0.000 0.443 183 A N -0.559 122.305 122.820 0.074 0.000 2.019 183 A HA 0.047 4.368 4.320 0.002 0.000 0.219 183 A C 1.813 179.422 177.584 0.042 0.000 1.164 183 A CA 1.309 53.389 52.037 0.071 0.000 0.644 183 A CB -0.457 18.609 19.000 0.110 0.000 0.805 183 A HN 0.472 nan 8.150 nan 0.000 0.449 184 L N -1.058 120.198 121.223 0.054 0.000 2.629 184 L HA 0.247 4.588 4.340 0.002 0.000 0.230 184 L C 1.403 178.235 176.870 -0.064 0.000 1.151 184 L CA 0.384 55.261 54.840 0.063 0.000 0.924 184 L CB -0.321 41.836 42.059 0.162 0.000 1.137 184 L HN 0.550 nan 8.230 nan 0.000 0.457 185 G N 0.393 109.105 108.800 -0.148 0.000 2.160 185 G HA2 -0.301 3.660 3.960 0.002 0.000 0.244 185 G HA3 -0.301 3.660 3.960 0.002 0.000 0.244 185 G C -0.014 174.506 174.900 -0.634 0.000 1.022 185 G CA 0.047 44.939 45.100 -0.347 0.000 0.741 185 G HN 0.651 nan 8.290 nan 0.000 0.508 186 H N -1.326 117.697 119.070 -0.079 0.000 2.624 186 H HA 0.408 4.965 4.556 0.002 0.000 0.233 186 H C 0.456 175.763 175.328 -0.036 0.000 1.376 186 H CA -0.835 55.158 56.048 -0.091 0.000 1.137 186 H CB 0.547 30.231 29.762 -0.131 0.000 1.867 186 H HN 0.331 nan 8.280 nan 0.000 0.547 187 L N 1.121 122.356 121.223 0.020 0.000 2.601 187 L HA 0.180 4.521 4.340 0.002 0.000 0.277 187 L C 1.281 178.170 176.870 0.032 0.000 1.219 187 L CA 1.601 56.455 54.840 0.023 0.000 0.915 187 L CB -0.163 41.898 42.059 0.003 0.000 1.160 187 L HN 0.741 nan 8.230 nan 0.000 0.494 188 G N 3.578 112.394 108.800 0.026 0.000 2.168 188 G HA2 -0.375 3.586 3.960 0.002 0.000 0.257 188 G HA3 -0.375 3.586 3.960 0.002 0.000 0.257 188 G C 0.500 175.420 174.900 0.034 0.000 0.997 188 G CA 0.537 45.648 45.100 0.019 0.000 0.708 188 G HN 0.992 nan 8.290 nan 0.000 0.520 189 N N -0.599 118.137 118.700 0.061 0.000 2.687 189 N HA 0.492 5.233 4.740 0.002 0.000 0.275 189 N C 1.495 177.053 175.510 0.079 0.000 1.789 189 N CA 0.343 53.440 53.050 0.077 0.000 0.806 189 N CB -0.059 38.499 38.487 0.118 0.000 1.256 189 N HN 0.352 nan 8.380 nan 0.000 0.500 190 A N -0.088 122.762 122.820 0.049 0.000 2.121 190 A HA -0.030 4.291 4.320 0.002 0.000 0.218 190 A C 1.832 179.446 177.584 0.051 0.000 1.154 190 A CA 1.096 53.160 52.037 0.044 0.000 0.679 190 A CB -0.062 18.951 19.000 0.021 0.000 0.795 190 A HN 0.436 nan 8.150 nan 0.000 0.458 191 S N -1.066 114.658 115.700 0.041 0.000 2.561 191 S HA 0.013 4.484 4.470 0.002 0.000 0.225 191 S C 0.729 175.329 174.600 -0.001 0.000 0.977 191 S CA -0.093 58.119 58.200 0.020 0.000 0.926 191 S CB -0.452 62.745 63.200 -0.004 0.000 0.769 191 S HN 0.800 nan 8.310 nan 0.000 0.533 192 H N 2.128 121.137 119.070 -0.100 0.000 2.972 192 H HA 0.073 4.630 4.556 0.002 0.000 0.343 192 H C -1.808 173.423 175.328 -0.163 0.000 1.054 192 H CA -0.954 54.976 56.048 -0.197 0.000 1.412 192 H CB 0.702 30.166 29.762 -0.496 0.000 1.385 192 H HN -0.101 nan 8.280 nan 0.000 0.600 193 P HA -0.198 nan 4.420 nan 0.000 0.216 193 P C 0.910 178.171 177.300 -0.065 0.000 1.153 193 P CA 1.620 64.574 63.100 -0.243 0.000 0.858 193 P CB 0.275 31.788 31.700 -0.313 0.000 0.789 194 D N -1.105 119.345 120.400 0.083 0.000 2.133 194 D HA -0.122 4.519 4.640 0.002 0.000 0.195 194 D C 1.943 178.285 176.300 0.070 0.000 0.997 194 D CA 1.101 55.178 54.000 0.128 0.000 0.840 194 D CB -0.822 40.105 40.800 0.211 0.000 0.947 194 D HN 0.019 nan 8.370 nan 0.000 0.452 195 V N 0.955 120.901 119.914 0.053 0.000 2.323 195 V HA -0.179 3.942 4.120 0.002 0.000 0.244 195 V C 2.467 178.591 176.094 0.049 0.000 1.041 195 V CA 1.201 63.529 62.300 0.047 0.000 1.025 195 V CB -0.437 31.413 31.823 0.044 0.000 0.656 195 V HN 0.129 nan 8.190 nan 0.000 0.451 196 Q N 0.145 119.994 119.800 0.082 0.000 2.096 196 Q HA -0.236 4.105 4.340 0.002 0.000 0.204 196 Q C 2.298 178.374 176.000 0.126 0.000 0.982 196 Q CA 1.490 57.411 55.803 0.197 0.000 0.850 196 Q CB -0.391 28.490 28.738 0.239 0.000 0.901 196 Q HN 0.440 nan 8.270 nan 0.000 0.422 197 K N 0.690 121.106 120.400 0.026 0.000 2.057 197 K HA -0.027 4.294 4.320 0.002 0.000 0.207 197 K C 1.907 178.481 176.600 -0.043 0.000 1.049 197 K CA 1.285 57.544 56.287 -0.047 0.000 0.931 197 K CB -0.643 31.831 32.500 -0.043 0.000 0.714 197 K HN 0.218 nan 8.250 nan 0.000 0.440 198 A N 0.479 123.294 122.820 -0.008 0.000 1.930 198 A HA -0.100 4.221 4.320 0.002 0.000 0.217 198 A C 2.194 179.753 177.584 -0.042 0.000 1.175 198 A CA 1.300 53.348 52.037 0.018 0.000 0.627 198 A CB -0.586 18.430 19.000 0.027 0.000 0.815 198 A HN 0.227 nan 8.150 nan 0.000 0.443 199 I N -0.837 119.658 120.570 -0.125 0.000 2.142 199 I HA -0.318 3.853 4.170 0.002 0.000 0.240 199 I C 2.809 178.583 176.117 -0.571 0.000 1.078 199 I CA 1.954 63.029 61.300 -0.375 0.000 1.343 199 I CB -0.415 37.378 38.000 -0.345 0.000 1.046 199 I HN 0.489 nan 8.210 nan 0.000 0.405 200 Q N 0.321 119.910 119.800 -0.351 0.000 2.096 200 Q HA -0.299 4.042 4.340 0.002 0.000 0.204 200 Q C 2.333 178.228 176.000 -0.175 0.000 0.982 200 Q CA 1.838 57.385 55.803 -0.426 0.000 0.850 200 Q CB -0.277 28.019 28.738 -0.736 0.000 0.901 200 Q HN 0.551 nan 8.270 nan 0.000 0.422 201 H N -0.127 118.829 119.070 -0.190 0.000 2.321 201 H HA -0.136 4.421 4.556 0.002 0.000 0.300 201 H C 1.963 177.278 175.328 -0.020 0.000 1.087 201 H CA 1.764 57.759 56.048 -0.088 0.000 1.319 201 H CB -0.035 29.685 29.762 -0.070 0.000 1.379 201 H HN 0.365 nan 8.280 nan 0.000 0.501 202 I N 0.428 120.899 120.570 -0.165 0.000 2.226 202 I HA -0.293 3.878 4.170 0.002 0.000 0.245 202 I C 2.262 178.432 176.117 0.089 0.000 1.100 202 I CA 0.849 62.076 61.300 -0.121 0.000 1.374 202 I CB -0.418 37.554 38.000 -0.047 0.000 1.057 202 I HN 0.176 nan 8.210 nan 0.000 0.413 203 F N 1.411 121.325 119.950 -0.060 0.000 2.134 203 F HA -0.200 4.328 4.527 0.002 0.000 0.299 203 F C 2.468 178.251 175.800 -0.028 0.000 1.097 203 F CA 1.135 59.124 58.000 -0.019 0.000 1.264 203 F CB -1.528 37.505 39.000 0.055 0.000 1.001 203 F HN 0.178 nan 8.300 nan 0.000 0.479 204 N N 0.349 119.134 118.700 0.142 0.000 2.120 204 N HA -0.153 4.588 4.740 0.002 0.000 0.188 204 N C 1.914 177.438 175.510 0.024 0.000 1.024 204 N CA 0.919 54.002 53.050 0.055 0.000 0.852 204 N CB -0.330 38.169 38.487 0.020 0.000 1.003 204 N HN 0.107 nan 8.380 nan 0.000 0.424 205 R N 0.942 121.415 120.500 -0.044 0.000 2.115 205 R HA 0.133 4.474 4.340 0.002 0.000 0.230 205 R C 1.998 178.381 176.300 0.138 0.000 1.111 205 R CA 0.751 56.860 56.100 0.015 0.000 0.976 205 R CB -1.093 29.134 30.300 -0.120 0.000 0.870 205 R HN 0.245 nan 8.270 nan 0.000 0.445 206 A N 0.331 123.208 122.820 0.095 0.000 1.873 206 A HA -0.153 4.168 4.320 0.002 0.000 0.215 206 A C 2.385 180.035 177.584 0.110 0.000 1.186 206 A CA 1.930 54.034 52.037 0.112 0.000 0.616 206 A CB -0.716 18.344 19.000 0.099 0.000 0.823 206 A HN 0.333 nan 8.150 nan 0.000 0.442 207 S N -0.289 115.457 115.700 0.077 0.000 2.382 207 S HA -0.062 4.409 4.470 0.002 0.000 0.228 207 S C 2.132 176.746 174.600 0.023 0.000 1.027 207 S CA 1.554 59.781 58.200 0.046 0.000 0.991 207 S CB -0.483 62.739 63.200 0.038 0.000 0.823 207 S HN 0.839 nan 8.310 nan 0.000 0.469 208 A N -0.002 122.825 122.820 0.012 0.000 2.019 208 A HA -0.070 4.251 4.320 0.002 0.000 0.219 208 A C 1.473 178.917 177.584 -0.233 0.000 1.164 208 A CA 1.688 53.664 52.037 -0.102 0.000 0.644 208 A CB -0.740 18.185 19.000 -0.125 0.000 0.805 208 A HN 0.757 nan 8.150 nan 0.000 0.449 209 H N -1.696 117.375 119.070 0.001 0.000 2.505 209 H HA 0.398 4.955 4.556 0.002 0.000 0.289 209 H C 1.363 176.690 175.328 -0.002 0.000 1.052 209 H CA 0.298 56.346 56.048 0.000 0.000 1.156 209 H CB 0.118 29.881 29.762 0.002 0.000 1.507 209 H HN 0.528 nan 8.280 nan 0.000 0.548 210 G N 1.105 109.940 108.800 0.058 0.000 2.179 210 G HA2 -0.293 3.668 3.960 0.002 0.000 0.257 210 G HA3 -0.293 3.668 3.960 0.002 0.000 0.257 210 G C -0.104 174.818 174.900 0.036 0.000 1.010 210 G CA 0.031 45.150 45.100 0.033 0.000 0.736 210 G HN 0.161 nan 8.290 nan 0.000 0.513 211 K N 0.617 121.054 120.400 0.061 0.000 2.221 211 K HA 0.523 4.844 4.320 0.002 0.000 0.258 211 K C -2.269 174.368 176.600 0.063 0.000 0.944 211 K CA -2.216 54.100 56.287 0.049 0.000 0.823 211 K CB 2.529 35.067 32.500 0.063 0.000 1.113 211 K HN 0.132 nan 8.250 nan 0.000 0.431 212 P HA 0.077 nan 4.420 nan 0.000 0.274 212 P C -0.468 176.974 177.300 0.236 0.000 1.237 212 P CA -0.265 62.907 63.100 0.120 0.000 0.793 212 P CB 0.832 32.604 31.700 0.119 0.000 0.977 213 S N -0.007 115.717 115.700 0.040 0.000 2.607 213 S HA 0.896 5.367 4.470 0.002 0.000 0.303 213 S C -0.058 174.085 174.600 -0.761 0.000 1.086 213 S CA -0.678 57.398 58.200 -0.207 0.000 0.995 213 S CB 1.714 64.678 63.200 -0.393 0.000 1.084 213 S HN 0.721 nan 8.310 nan 0.000 0.507 214 G N -0.167 107.978 108.800 -1.093 0.000 2.708 214 G HA2 0.780 4.741 3.960 0.002 0.000 0.289 214 G HA3 0.780 4.741 3.960 0.002 0.000 0.289 214 G C -1.647 172.773 174.900 -0.799 0.000 1.416 214 G CA -0.844 43.467 45.100 -1.314 0.000 0.829 214 G HN 1.075 nan 8.290 nan 0.000 0.480 215 I N -1.153 119.067 120.570 -0.584 0.000 2.961 215 I HA 0.481 4.652 4.170 0.002 0.000 0.303 215 I C -2.042 173.959 176.117 -0.192 0.000 1.505 215 I CA -0.977 59.852 61.300 -0.786 0.000 0.964 215 I CB 2.212 39.937 38.000 -0.459 0.000 1.348 215 I HN 0.610 nan 8.210 nan 0.000 0.508 216 L N 5.681 126.791 121.223 -0.188 0.000 2.272 216 L HA 0.883 5.224 4.340 0.002 0.000 0.289 216 L C -0.826 176.021 176.870 -0.038 0.000 1.032 216 L CA -0.034 54.822 54.840 0.026 0.000 0.810 216 L CB 1.138 43.095 42.059 -0.169 0.000 1.205 216 L HN 0.592 nan 8.230 nan 0.000 0.422 217 A N 6.909 129.755 122.820 0.043 0.000 2.768 217 A HA 0.592 4.913 4.320 0.002 0.000 0.299 217 A C -2.217 175.387 177.584 0.033 0.000 1.171 217 A CA -0.683 51.404 52.037 0.083 0.000 0.759 217 A CB 0.614 19.762 19.000 0.246 0.000 1.267 217 A HN 0.644 nan 8.150 nan 0.000 0.421 218 P HA -0.014 nan 4.420 nan 0.000 0.230 218 P C 0.283 177.579 177.300 -0.008 0.000 1.158 218 P CA 0.779 63.869 63.100 -0.016 0.000 0.769 218 P CB 0.195 31.869 31.700 -0.045 0.000 0.807 219 V N 1.742 121.645 119.914 -0.017 0.000 2.383 219 V HA 0.101 4.222 4.120 0.002 0.000 0.275 219 V C 1.999 178.067 176.094 -0.044 0.000 1.036 219 V CA -0.172 62.109 62.300 -0.033 0.000 0.889 219 V CB 0.957 32.750 31.823 -0.051 0.000 0.985 219 V HN 0.031 nan 8.190 nan 0.000 0.459 220 E N 4.433 124.614 120.200 -0.031 0.000 2.086 220 E HA -0.289 4.062 4.350 0.002 0.000 0.200 220 E C 2.123 178.676 176.600 -0.078 0.000 1.012 220 E CA 1.952 58.332 56.400 -0.032 0.000 0.812 220 E CB 0.061 29.751 29.700 -0.017 0.000 0.743 220 E HN 0.894 nan 8.360 nan 0.000 0.453 221 A N 1.111 123.872 122.820 -0.099 0.000 1.908 221 A HA -0.241 4.080 4.320 0.002 0.000 0.218 221 A C 1.816 179.245 177.584 -0.258 0.000 1.181 221 A CA 2.008 53.957 52.037 -0.146 0.000 0.627 221 A CB -0.534 18.390 19.000 -0.127 0.000 0.818 221 A HN 0.295 nan 8.150 nan 0.000 0.445 222 D N 0.022 120.250 120.400 -0.286 0.000 2.097 222 D HA -0.038 4.603 4.640 0.002 0.000 0.197 222 D C 2.306 178.248 176.300 -0.598 0.000 0.984 222 D CA 1.607 55.285 54.000 -0.537 0.000 0.826 222 D CB -0.605 40.004 40.800 -0.318 0.000 0.973 222 D HN 0.406 nan 8.370 nan 0.000 0.460 223 A N 1.152 123.850 122.820 -0.203 0.000 1.908 223 A HA -0.219 4.102 4.320 0.002 0.000 0.218 223 A C 2.178 179.712 177.584 -0.083 0.000 1.181 223 A CA 1.471 53.490 52.037 -0.029 0.000 0.627 223 A CB -0.496 18.528 19.000 0.041 0.000 0.818 223 A HN 0.135 nan 8.150 nan 0.000 0.445 224 R N -1.216 119.203 120.500 -0.134 0.000 2.092 224 R HA -0.085 4.256 4.340 0.002 0.000 0.231 224 R C 2.511 178.698 176.300 -0.188 0.000 1.119 224 R CA 1.367 57.401 56.100 -0.109 0.000 0.970 224 R CB -0.274 29.974 30.300 -0.087 0.000 0.864 224 R HN 0.609 nan 8.270 nan 0.000 0.440 225 R N 0.059 120.325 120.500 -0.390 0.000 2.075 225 R HA -0.150 4.191 4.340 0.002 0.000 0.232 225 R C 1.673 177.571 176.300 -0.670 0.000 1.126 225 R CA 1.432 57.179 56.100 -0.588 0.000 0.963 225 R CB -0.158 29.628 30.300 -0.858 0.000 0.858 225 R HN 0.164 nan 8.270 nan 0.000 0.435 226 Y N 0.885 120.928 120.300 -0.429 0.000 2.224 226 Y HA -0.146 4.405 4.550 0.002 0.000 0.289 226 Y C 2.098 178.004 175.900 0.009 0.000 1.146 226 Y CA 0.835 58.842 58.100 -0.155 0.000 1.182 226 Y CB -0.532 37.927 38.460 -0.003 0.000 0.983 226 Y HN 0.058 nan 8.280 nan 0.000 0.524 227 L N -0.484 120.800 121.223 0.101 0.000 2.056 227 L HA -0.172 4.169 4.340 0.002 0.000 0.207 227 L C 2.396 179.329 176.870 0.105 0.000 1.078 227 L CA 1.196 56.086 54.840 0.083 0.000 0.749 227 L CB -0.376 41.721 42.059 0.064 0.000 0.901 227 L HN 0.089 nan 8.230 nan 0.000 0.433 228 E N -0.588 119.665 120.200 0.088 0.000 2.110 228 E HA -0.216 4.135 4.350 0.002 0.000 0.193 228 E C 1.960 178.757 176.600 0.329 0.000 0.988 228 E CA 1.069 57.562 56.400 0.155 0.000 0.804 228 E CB -0.255 29.515 29.700 0.118 0.000 0.745 228 E HN 0.510 nan 8.360 nan 0.000 0.458 229 W N 0.240 121.637 121.300 0.161 0.000 2.525 229 W HA 0.078 4.739 4.660 0.001 0.000 0.259 229 W C 1.461 178.081 176.519 0.168 0.000 1.253 229 W CA 1.370 58.849 57.345 0.222 0.000 1.262 229 W CB -0.330 29.382 29.460 0.420 0.000 1.122 229 W HN 0.308 nan 8.180 nan 0.000 0.607 230 G N -1.797 107.166 108.800 0.271 0.000 2.205 230 G HA2 0.005 3.966 3.960 0.002 0.000 0.180 230 G HA3 0.005 3.966 3.960 0.002 0.000 0.180 230 G C 0.386 175.208 174.900 -0.130 0.000 1.004 230 G CA -0.392 44.755 45.100 0.078 0.000 0.670 230 G HN 0.406 nan 8.290 nan 0.000 0.496 231 A N 0.561 123.192 122.820 -0.316 0.000 2.462 231 A HA 0.663 4.984 4.320 0.002 0.000 0.243 231 A C 1.490 178.962 177.584 -0.187 0.000 1.076 231 A CA 1.573 53.275 52.037 -0.559 0.000 0.773 231 A CB 0.398 18.944 19.000 -0.757 0.000 1.010 231 A HN 1.304 nan 8.150 nan 0.000 0.493 232 T N -0.926 113.560 114.554 -0.114 0.000 3.026 232 T HA 0.214 4.565 4.350 0.002 0.000 0.245 232 T C 0.184 175.017 174.700 0.222 0.000 1.004 232 T CA 0.441 62.584 62.100 0.071 0.000 1.069 232 T CB -0.237 68.687 68.868 0.093 0.000 1.005 232 T HN 0.837 nan 8.240 nan 0.000 0.472 233 F N 2.649 122.641 119.950 0.069 0.000 2.309 233 F HA 0.812 5.340 4.527 0.001 0.000 0.366 233 F C -1.127 175.016 175.800 0.572 0.000 1.104 233 F CA -2.287 55.835 58.000 0.204 0.000 1.179 233 F CB 0.291 39.153 39.000 -0.230 0.000 1.437 233 F HN -0.208 nan 8.300 nan 0.000 0.528 234 V N 3.647 123.946 119.914 0.642 0.000 2.384 234 V HA 0.725 4.846 4.120 0.002 0.000 0.287 234 V C 0.316 176.718 176.094 0.513 0.000 1.020 234 V CA -1.027 61.572 62.300 0.498 0.000 0.850 234 V CB 1.146 33.130 31.823 0.268 0.000 0.987 234 V HN 0.980 nan 8.190 nan 0.000 0.436 235 A N 4.134 127.212 122.820 0.429 0.000 2.309 235 A HA 0.536 4.857 4.320 0.002 0.000 0.290 235 A C 0.719 178.368 177.584 0.109 0.000 1.206 235 A CA -0.094 51.999 52.037 0.094 0.000 0.850 235 A CB 0.844 19.969 19.000 0.209 0.000 1.118 235 A HN 1.462 nan 8.150 nan 0.000 0.523 236 V N 0.953 120.905 119.914 0.063 0.000 3.514 236 V HA 0.620 4.741 4.120 0.002 0.000 0.301 236 V C 0.655 176.775 176.094 0.043 0.000 1.346 236 V CA 0.590 62.943 62.300 0.088 0.000 1.156 236 V CB -1.157 30.760 31.823 0.157 0.000 1.029 236 V HN 1.590 nan 8.190 nan 0.000 0.428 237 G N -0.001 108.787 108.800 -0.020 0.000 2.323 237 G HA2 0.508 4.469 3.960 0.002 0.000 0.291 237 G HA3 0.508 4.469 3.960 0.002 0.000 0.291 237 G C -0.988 173.885 174.900 -0.045 0.000 1.278 237 G CA 0.016 45.101 45.100 -0.026 0.000 0.860 237 G HN 1.183 nan 8.290 nan 0.000 0.504 238 S N -1.086 114.606 115.700 -0.013 0.000 2.564 238 S HA 0.573 5.044 4.470 0.002 0.000 0.274 238 S C 0.536 175.154 174.600 0.031 0.000 1.124 238 S CA 0.480 58.701 58.200 0.035 0.000 0.869 238 S CB 2.229 65.479 63.200 0.083 0.000 1.105 238 S HN 1.014 nan 8.310 nan 0.000 0.472 239 D N 1.307 121.722 120.400 0.025 0.000 2.178 239 D HA -0.156 4.485 4.640 0.002 0.000 0.201 239 D C 1.663 178.024 176.300 0.102 0.000 0.980 239 D CA 1.021 55.049 54.000 0.046 0.000 0.842 239 D CB -0.389 40.413 40.800 0.004 0.000 0.948 239 D HN 0.391 nan 8.370 nan 0.000 0.472 240 L N 0.905 122.186 121.223 0.096 0.000 2.027 240 L HA 0.166 4.507 4.340 0.002 0.000 0.206 240 L C 2.373 179.331 176.870 0.147 0.000 1.074 240 L CA 2.324 57.243 54.840 0.132 0.000 0.745 240 L CB -1.036 41.083 42.059 0.100 0.000 0.898 240 L HN 0.138 nan 8.230 nan 0.000 0.433 241 G N -1.028 107.827 108.800 0.091 0.000 2.418 241 G HA2 -0.178 3.783 3.960 0.002 0.000 0.217 241 G HA3 -0.178 3.783 3.960 0.002 0.000 0.217 241 G C 1.529 176.476 174.900 0.080 0.000 1.158 241 G CA 1.011 46.149 45.100 0.063 0.000 0.771 241 G HN 0.324 nan 8.290 nan 0.000 0.545 242 V N 0.189 120.165 119.914 0.103 0.000 2.343 242 V HA -0.111 4.010 4.120 0.002 0.000 0.247 242 V C 2.317 178.502 176.094 0.151 0.000 1.051 242 V CA 1.752 64.122 62.300 0.117 0.000 1.036 242 V CB -0.547 31.358 31.823 0.137 0.000 0.654 242 V HN 0.362 nan 8.190 nan 0.000 0.451 243 F N 1.412 121.381 119.950 0.032 0.000 2.113 243 F HA -0.147 4.381 4.527 0.002 0.000 0.297 243 F C 2.557 178.372 175.800 0.025 0.000 1.103 243 F CA 2.104 60.122 58.000 0.029 0.000 1.248 243 F CB -0.324 38.693 39.000 0.028 0.000 0.999 243 F HN 0.015 nan 8.300 nan 0.000 0.475 244 R N 0.182 120.707 120.500 0.041 0.000 2.083 244 R HA -0.157 4.184 4.340 0.002 0.000 0.237 244 R C 2.534 178.775 176.300 -0.098 0.000 1.137 244 R CA 2.041 58.105 56.100 -0.060 0.000 0.951 244 R CB -1.258 29.060 30.300 0.029 0.000 0.851 244 R HN 0.308 nan 8.270 nan 0.000 0.434 245 S N -0.663 115.013 115.700 -0.040 0.000 2.356 245 S HA -0.066 4.405 4.470 0.002 0.000 0.223 245 S C 1.969 176.536 174.600 -0.055 0.000 1.032 245 S CA 1.249 59.429 58.200 -0.035 0.000 1.005 245 S CB -0.535 62.663 63.200 -0.003 0.000 0.867 245 S HN 0.539 nan 8.310 nan 0.000 0.449 246 A N 0.785 123.568 122.820 -0.061 0.000 1.933 246 A HA -0.068 4.253 4.320 0.002 0.000 0.218 246 A C 2.439 179.953 177.584 -0.118 0.000 1.175 246 A CA 2.328 54.329 52.037 -0.060 0.000 0.628 246 A CB -1.530 17.460 19.000 -0.017 0.000 0.814 246 A HN 0.775 nan 8.150 nan 0.000 0.444 247 T N -2.632 111.769 114.554 -0.254 0.000 2.812 247 T HA -0.165 4.186 4.350 0.002 0.000 0.264 247 T C 1.951 176.562 174.700 -0.148 0.000 1.042 247 T CA 1.546 63.481 62.100 -0.275 0.000 1.140 247 T CB -0.335 68.213 68.868 -0.532 0.000 0.870 247 T HN 0.380 nan 8.240 nan 0.000 0.445 248 Q N 1.522 121.245 119.800 -0.127 0.000 2.084 248 Q HA 0.020 4.361 4.340 0.002 0.000 0.202 248 Q C 2.311 178.291 176.000 -0.033 0.000 0.978 248 Q CA 1.616 57.379 55.803 -0.067 0.000 0.844 248 Q CB -0.341 28.364 28.738 -0.055 0.000 0.898 248 Q HN 0.569 nan 8.270 nan 0.000 0.426 249 K N -0.540 119.841 120.400 -0.032 0.000 2.032 249 K HA -0.164 4.157 4.320 0.002 0.000 0.209 249 K C 1.961 178.574 176.600 0.020 0.000 1.048 249 K CA 1.324 57.605 56.287 -0.009 0.000 0.927 249 K CB -0.326 32.168 32.500 -0.011 0.000 0.712 249 K HN 0.242 nan 8.250 nan 0.000 0.441 250 L N 0.921 122.160 121.223 0.027 0.000 2.017 250 L HA -0.154 4.187 4.340 0.002 0.000 0.208 250 L C 2.125 179.091 176.870 0.160 0.000 1.073 250 L CA 2.025 56.923 54.840 0.096 0.000 0.745 250 L CB -0.727 41.365 42.059 0.055 0.000 0.894 250 L HN 0.133 nan 8.230 nan 0.000 0.432 251 A N -0.792 122.074 122.820 0.077 0.000 1.877 251 A HA -0.219 4.102 4.320 0.002 0.000 0.216 251 A C 2.007 179.659 177.584 0.114 0.000 1.186 251 A CA 1.856 53.945 52.037 0.086 0.000 0.620 251 A CB -0.917 18.095 19.000 0.020 0.000 0.822 251 A HN 0.536 nan 8.150 nan 0.000 0.443 252 D N -0.453 119.983 120.400 0.060 0.000 2.149 252 D HA -0.100 4.541 4.640 0.002 0.000 0.198 252 D C 1.945 178.259 176.300 0.022 0.000 0.990 252 D CA 1.756 55.776 54.000 0.034 0.000 0.839 252 D CB -0.754 40.049 40.800 0.006 0.000 0.948 252 D HN 0.400 nan 8.370 nan 0.000 0.460 253 T N -0.037 114.529 114.554 0.019 0.000 2.778 253 T HA -0.156 4.195 4.350 0.002 0.000 0.269 253 T C 1.490 176.020 174.700 -0.285 0.000 1.050 253 T CA 0.944 62.964 62.100 -0.133 0.000 1.137 253 T CB -0.212 68.557 68.868 -0.164 0.000 0.860 253 T HN 0.156 nan 8.240 nan 0.000 0.468 254 F N 0.335 120.277 119.950 -0.013 0.000 2.678 254 F HA 0.329 4.857 4.527 0.002 0.000 0.291 254 F C 2.065 177.859 175.800 -0.010 0.000 1.123 254 F CA 0.180 58.174 58.000 -0.011 0.000 1.395 254 F CB 0.277 39.270 39.000 -0.010 0.000 1.121 254 F HN -0.078 nan 8.300 nan 0.000 0.592 255 K N 0.207 120.695 120.400 0.146 0.000 2.358 255 K HA 0.187 4.508 4.320 0.002 0.000 0.200 255 K C -0.167 176.454 176.600 0.036 0.000 1.030 255 K CA 0.050 56.385 56.287 0.080 0.000 1.097 255 K CB 0.523 33.063 32.500 0.068 0.000 0.862 255 K HN -0.027 nan 8.250 nan 0.000 0.534 256 K N 0.000 120.410 120.400 0.017 0.000 2.780 256 K HA 0.000 4.321 4.320 0.002 0.000 0.191 256 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 256 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 256 K HN 0.000 nan 8.250 nan 0.000 0.543