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 3dy4_1_J DATA FIRST_RESID -1 DATA SEQUENCE MXDIILGIRV QKSVILASSK AVTRGISVLK DSDDKTRQLS PHTLMSFAGE DATA SEQUENCE AGDTVQFAEY IQANIQLYSI REDYELSPQA VSSFVRQELA KRSRRPYQVN DATA SEQUENCE VLIGGYDNKP ELYQIDYLGT KVELPYGAHG YSGFYTFSLL DHHYRPDMTT DATA SEQUENCE EEGLDLLKLC VQELEKRMPM DFKGVIVKIV DKDXGIRQVD DFQAQ 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 -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.356 176.300 0.094 0.000 1.140 -1 M CA 0.000 55.361 55.300 0.101 0.000 0.988 -1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 I N 1.405 121.902 120.570 -0.122 0.000 2.312 2 I HA 0.229 4.399 4.170 0.000 0.000 0.291 2 I C -0.242 175.802 176.117 -0.122 0.000 1.031 2 I CA -0.174 61.013 61.300 -0.188 0.000 1.293 2 I CB 0.521 38.242 38.000 -0.466 0.000 1.403 2 I HN 0.191 nan 8.210 nan 0.000 0.484 3 I N 8.254 128.791 120.570 -0.055 0.000 2.448 3 I HA 0.395 4.565 4.170 0.000 0.000 0.281 3 I C -0.418 175.682 176.117 -0.028 0.000 1.027 3 I CA -0.523 60.763 61.300 -0.023 0.000 1.111 3 I CB 0.909 38.952 38.000 0.071 0.000 1.236 3 I HN 0.346 nan 8.210 nan 0.000 0.452 4 L N 4.892 126.086 121.223 -0.049 0.000 2.342 4 L HA 0.920 5.260 4.340 0.000 0.000 0.271 4 L C 0.309 177.174 176.870 -0.009 0.000 1.008 4 L CA -0.582 54.242 54.840 -0.027 0.000 0.818 4 L CB 2.490 44.523 42.059 -0.043 0.000 1.296 4 L HN 0.649 nan 8.230 nan 0.000 0.427 5 G N 2.484 111.302 108.800 0.030 0.000 2.731 5 G HA2 0.680 4.640 3.960 0.000 0.000 0.298 5 G HA3 0.680 4.640 3.960 0.000 0.000 0.298 5 G C -1.964 172.982 174.900 0.076 0.000 1.424 5 G CA -0.309 44.811 45.100 0.033 0.000 1.029 5 G HN 0.538 nan 8.290 nan 0.000 0.518 6 I N 1.322 121.937 120.570 0.075 0.000 2.610 6 I HA 0.564 4.734 4.170 0.000 0.000 0.289 6 I C -0.619 175.571 176.117 0.121 0.000 1.163 6 I CA -1.044 60.328 61.300 0.121 0.000 1.044 6 I CB 1.779 39.865 38.000 0.143 0.000 1.251 6 I HN 0.530 nan 8.210 nan 0.000 0.424 7 R N 7.718 128.294 120.500 0.126 0.000 2.207 7 R HA 0.576 4.916 4.340 0.000 0.000 0.334 7 R C -0.626 175.837 176.300 0.271 0.000 1.013 7 R CA -0.464 55.718 56.100 0.136 0.000 0.858 7 R CB 1.079 31.408 30.300 0.049 0.000 1.094 7 R HN 0.598 nan 8.270 nan 0.000 0.457 8 V N 1.723 121.757 119.914 0.201 0.000 4.219 8 V HA 0.357 4.477 4.120 0.000 0.000 0.275 8 V C -0.034 176.129 176.094 0.114 0.000 1.240 8 V CA -0.752 61.649 62.300 0.168 0.000 0.821 8 V CB 0.164 32.051 31.823 0.108 0.000 1.250 8 V HN 0.727 nan 8.190 nan 0.000 0.428 9 Q N 0.365 120.205 119.800 0.065 0.000 2.262 9 Q HA 0.210 4.550 4.340 0.000 0.000 0.272 9 Q C 0.702 176.758 176.000 0.093 0.000 1.076 9 Q CA 0.861 56.698 55.803 0.057 0.000 0.905 9 Q CB 0.008 28.763 28.738 0.028 0.000 1.182 9 Q HN 0.709 nan 8.270 nan 0.000 0.390 10 K N 1.353 121.709 120.400 -0.074 0.000 6.280 10 K HA -0.368 3.952 4.320 0.000 0.000 0.381 10 K C 0.319 176.852 176.600 -0.111 0.000 0.627 10 K CA 2.372 58.610 56.287 -0.082 0.000 1.297 10 K CB -1.678 30.764 32.500 -0.098 0.000 0.809 10 K HN 0.830 nan 8.250 nan 0.000 0.885 11 S N 0.071 115.873 115.700 0.170 0.000 2.767 11 S HA 0.642 5.113 4.470 0.000 0.000 0.300 11 S C -0.275 174.404 174.600 0.132 0.000 1.123 11 S CA -0.964 57.335 58.200 0.165 0.000 0.992 11 S CB 2.274 65.527 63.200 0.089 0.000 1.138 11 S HN 0.162 nan 8.310 nan 0.000 0.550 12 V N 0.953 120.934 119.914 0.113 0.000 2.656 12 V HA 0.529 4.649 4.120 0.000 0.000 0.307 12 V C -0.819 175.312 176.094 0.060 0.000 1.051 12 V CA -0.652 61.697 62.300 0.082 0.000 0.893 12 V CB 1.357 33.221 31.823 0.068 0.000 0.999 12 V HN 0.854 nan 8.190 nan 0.000 0.426 13 I N 5.078 125.677 120.570 0.049 0.000 2.404 13 I HA 0.498 4.668 4.170 0.000 0.000 0.293 13 I C -0.740 175.374 176.117 -0.004 0.000 0.992 13 I CA -0.361 60.950 61.300 0.018 0.000 1.149 13 I CB 1.646 39.658 38.000 0.021 0.000 1.315 13 I HN 0.312 nan 8.210 nan 0.000 0.446 14 L N 6.149 127.353 121.223 -0.032 0.000 2.343 14 L HA 0.736 5.076 4.340 0.000 0.000 0.278 14 L C -0.200 176.608 176.870 -0.102 0.000 0.996 14 L CA -0.615 54.196 54.840 -0.048 0.000 0.831 14 L CB 1.737 43.778 42.059 -0.030 0.000 1.232 14 L HN 0.661 nan 8.230 nan 0.000 0.413 15 A N 2.522 125.271 122.820 -0.118 0.000 2.318 15 A HA 0.838 5.158 4.320 0.000 0.000 0.324 15 A C -0.445 177.056 177.584 -0.138 0.000 1.170 15 A CA -0.395 51.539 52.037 -0.172 0.000 0.810 15 A CB 1.219 20.095 19.000 -0.207 0.000 1.198 15 A HN 0.593 nan 8.150 nan 0.000 0.484 16 S N 1.235 116.854 115.700 -0.135 0.000 2.672 16 S HA 0.485 4.955 4.470 0.000 0.000 0.291 16 S C 0.018 174.567 174.600 -0.085 0.000 1.145 16 S CA -0.550 57.576 58.200 -0.123 0.000 1.013 16 S CB 1.513 64.626 63.200 -0.145 0.000 1.017 16 S HN 1.195 nan 8.310 nan 0.000 0.487 17 S N 2.645 118.292 115.700 -0.089 0.000 2.558 17 S HA 0.112 4.582 4.470 0.000 0.000 0.287 17 S C 0.650 175.288 174.600 0.064 0.000 1.321 17 S CA -0.257 57.961 58.200 0.029 0.000 1.048 17 S CB 0.446 63.649 63.200 0.004 0.000 0.844 17 S HN 0.747 nan 8.310 nan 0.000 0.512 18 K N 0.889 121.365 120.400 0.126 0.000 2.356 18 K HA 0.228 4.548 4.320 0.000 0.000 0.195 18 K C 0.865 177.513 176.600 0.080 0.000 1.037 18 K CA 0.451 56.786 56.287 0.079 0.000 1.014 18 K CB 0.072 32.617 32.500 0.075 0.000 0.815 18 K HN 0.748 nan 8.250 nan 0.000 0.507 19 A N 1.537 124.425 122.820 0.113 0.000 2.407 19 A HA 0.313 4.633 4.320 0.000 0.000 0.248 19 A C -0.128 177.504 177.584 0.078 0.000 1.082 19 A CA -0.113 51.979 52.037 0.091 0.000 0.785 19 A CB 0.565 19.630 19.000 0.109 0.000 1.020 19 A HN 0.001 nan 8.150 nan 0.000 0.489 20 V N 3.232 123.184 119.914 0.063 0.000 2.439 20 V HA 0.289 4.409 4.120 0.000 0.000 0.277 20 V C -0.147 175.978 176.094 0.051 0.000 1.008 20 V CA -0.361 61.975 62.300 0.060 0.000 0.846 20 V CB 1.310 33.167 31.823 0.057 0.000 1.031 20 V HN 0.967 nan 8.190 nan 0.000 0.441 21 T N 5.086 119.671 114.554 0.053 0.000 2.837 21 T HA 0.557 4.907 4.350 0.000 0.000 0.285 21 T C 0.001 174.724 174.700 0.039 0.000 0.984 21 T CA -0.686 61.440 62.100 0.044 0.000 1.049 21 T CB 1.234 70.129 68.868 0.046 0.000 0.947 21 T HN 0.328 nan 8.240 nan 0.000 0.472 22 R N 2.337 122.856 120.500 0.031 0.000 2.513 22 R HA 0.502 4.842 4.340 0.000 0.000 0.283 22 R C 0.935 177.248 176.300 0.022 0.000 1.535 22 R CA -0.000 56.116 56.100 0.027 0.000 1.315 22 R CB 0.580 30.896 30.300 0.026 0.000 1.163 22 R HN 1.078 nan 8.270 nan 0.000 0.573 23 G N 2.150 110.963 108.800 0.022 0.000 2.609 23 G HA2 -0.393 3.567 3.960 0.000 0.000 0.288 23 G HA3 -0.393 3.567 3.960 0.000 0.000 0.288 23 G C 0.707 175.617 174.900 0.017 0.000 1.211 23 G CA 0.334 45.445 45.100 0.018 0.000 0.963 23 G HN 0.466 nan 8.290 nan 0.000 0.541 24 I N 2.098 122.676 120.570 0.014 0.000 3.030 24 I HA 0.418 4.589 4.170 0.000 0.000 0.270 24 I C 1.081 177.205 176.117 0.012 0.000 1.211 24 I CA 1.586 62.893 61.300 0.011 0.000 1.479 24 I CB 0.139 38.144 38.000 0.009 0.000 1.105 24 I HN 0.373 nan 8.210 nan 0.000 0.447 25 S N -0.369 115.340 115.700 0.014 0.000 2.532 25 S HA 0.537 5.007 4.470 0.000 0.000 0.301 25 S C -0.590 174.021 174.600 0.018 0.000 1.083 25 S CA -0.633 57.576 58.200 0.014 0.000 1.025 25 S CB 2.315 65.523 63.200 0.013 0.000 1.056 25 S HN -0.132 nan 8.310 nan 0.000 0.494 26 V N 4.582 124.506 119.914 0.017 0.000 2.353 26 V HA 0.166 4.286 4.120 0.000 0.000 0.264 26 V C 1.106 177.213 176.094 0.022 0.000 1.049 26 V CA -0.080 62.233 62.300 0.022 0.000 0.896 26 V CB 0.151 31.985 31.823 0.019 0.000 1.025 26 V HN 0.839 nan 8.190 nan 0.000 0.475 27 L N 3.026 124.265 121.223 0.027 0.000 2.156 27 L HA 0.106 4.446 4.340 0.000 0.000 0.208 27 L C 1.164 178.050 176.870 0.027 0.000 1.095 27 L CA 1.314 56.169 54.840 0.026 0.000 0.770 27 L CB -0.130 41.946 42.059 0.029 0.000 0.914 27 L HN 0.525 nan 8.230 nan 0.000 0.439 28 K N -0.337 120.082 120.400 0.031 0.000 2.512 28 K HA 0.162 4.482 4.320 0.000 0.000 0.263 28 K C -1.196 175.424 176.600 0.034 0.000 0.966 28 K CA -0.373 55.933 56.287 0.032 0.000 0.851 28 K CB 1.889 34.411 32.500 0.037 0.000 1.395 28 K HN -0.091 nan 8.250 nan 0.000 0.440 29 D N -0.239 120.179 120.400 0.031 0.000 2.582 29 D HA 0.029 4.670 4.640 0.000 0.000 0.246 29 D C -0.239 176.083 176.300 0.037 0.000 1.334 29 D CA -0.158 53.862 54.000 0.033 0.000 0.805 29 D CB 0.361 41.173 40.800 0.021 0.000 1.087 29 D HN 0.307 nan 8.370 nan 0.000 0.499 30 S N -0.839 114.882 115.700 0.035 0.000 2.901 30 S HA 0.217 4.687 4.470 0.000 0.000 0.248 30 S C -0.552 174.066 174.600 0.030 0.000 1.021 30 S CA -0.838 57.381 58.200 0.032 0.000 1.090 30 S CB -0.108 63.109 63.200 0.028 0.000 1.039 30 S HN 0.039 nan 8.310 nan 0.000 0.514 31 D N 1.973 122.393 120.400 0.033 0.000 2.277 31 D HA 0.298 4.938 4.640 0.000 0.000 0.249 31 D C -0.832 175.470 176.300 0.004 0.000 1.134 31 D CA 0.048 54.066 54.000 0.030 0.000 0.863 31 D CB 0.883 41.709 40.800 0.043 0.000 1.143 31 D HN 0.141 nan 8.370 nan 0.000 0.458 32 D N 3.333 123.732 120.400 -0.001 0.000 2.456 32 D HA 0.112 4.752 4.640 0.000 0.000 0.219 32 D C -0.480 175.756 176.300 -0.106 0.000 1.126 32 D CA -0.412 53.563 54.000 -0.042 0.000 0.890 32 D CB 0.571 41.362 40.800 -0.015 0.000 1.025 32 D HN 0.312 nan 8.370 nan 0.000 0.511 33 K N 2.270 122.525 120.400 -0.243 0.000 3.216 33 K HA 0.158 4.478 4.320 0.000 0.000 0.277 33 K C 0.037 176.048 176.600 -0.982 0.000 1.246 33 K CA 0.023 55.915 56.287 -0.658 0.000 1.227 33 K CB 0.413 32.597 32.500 -0.526 0.000 1.487 33 K HN 0.171 nan 8.250 nan 0.000 0.341 34 T N 0.039 114.298 114.554 -0.492 0.000 2.883 34 T HA 0.492 4.842 4.350 0.000 0.000 0.301 34 T C -1.491 173.282 174.700 0.122 0.000 1.158 34 T CA -0.867 61.112 62.100 -0.202 0.000 1.007 34 T CB 1.223 70.023 68.868 -0.113 0.000 1.186 34 T HN 0.087 nan 8.240 nan 0.000 0.499 35 R N 2.174 122.781 120.500 0.178 0.000 2.584 35 R HA 0.295 4.635 4.340 0.000 0.000 0.276 35 R C -1.136 175.218 176.300 0.091 0.000 1.046 35 R CA -0.735 55.462 56.100 0.163 0.000 0.906 35 R CB 1.865 32.286 30.300 0.201 0.000 1.215 35 R HN 0.735 nan 8.270 nan 0.000 0.449 36 Q N 3.680 123.511 119.800 0.052 0.000 2.322 36 Q HA 0.273 4.613 4.340 0.000 0.000 0.256 36 Q C 0.162 176.172 176.000 0.017 0.000 0.960 36 Q CA -0.161 55.659 55.803 0.028 0.000 0.934 36 Q CB 0.886 29.628 28.738 0.006 0.000 1.200 36 Q HN 0.669 nan 8.270 nan 0.000 0.435 37 L N 2.234 123.468 121.223 0.018 0.000 2.307 37 L HA 0.148 4.488 4.340 0.000 0.000 0.211 37 L C 0.473 177.336 176.870 -0.011 0.000 1.099 37 L CA 0.274 55.112 54.840 -0.003 0.000 0.816 37 L CB -0.050 42.010 42.059 0.002 0.000 0.952 37 L HN 0.715 nan 8.230 nan 0.000 0.455 38 S N -3.527 112.172 115.700 -0.002 0.000 2.578 38 S HA 0.309 4.779 4.470 0.000 0.000 0.272 38 S C -2.403 172.176 174.600 -0.035 0.000 1.145 38 S CA -1.038 57.157 58.200 -0.008 0.000 0.835 38 S CB 1.363 64.570 63.200 0.013 0.000 1.104 38 S HN -0.270 nan 8.310 nan 0.000 0.458 39 P HA -0.220 nan 4.420 nan 0.000 0.219 39 P C 0.363 177.411 177.300 -0.420 0.000 1.151 39 P CA 1.935 64.874 63.100 -0.267 0.000 0.850 39 P CB -0.419 31.085 31.700 -0.327 0.000 0.784 40 H N -2.596 116.489 119.070 0.024 0.000 2.512 40 H HA 0.338 4.894 4.556 0.000 0.000 0.276 40 H C -0.255 175.116 175.328 0.071 0.000 1.126 40 H CA -0.090 55.993 56.048 0.057 0.000 1.060 40 H CB 0.350 30.168 29.762 0.092 0.000 1.646 40 H HN -0.045 nan 8.280 nan 0.000 0.571 41 T N 1.547 116.169 114.554 0.113 0.000 2.937 41 T HA 0.402 4.752 4.350 0.000 0.000 0.297 41 T C -1.266 173.476 174.700 0.070 0.000 0.991 41 T CA -0.562 61.599 62.100 0.101 0.000 0.990 41 T CB 1.738 70.657 68.868 0.085 0.000 0.991 41 T HN 0.031 nan 8.240 nan 0.000 0.440 42 L N 3.673 124.944 121.223 0.080 0.000 2.386 42 L HA 0.820 5.161 4.340 0.000 0.000 0.271 42 L C -1.028 175.896 176.870 0.089 0.000 0.993 42 L CA -0.756 54.124 54.840 0.068 0.000 0.819 42 L CB 1.885 43.973 42.059 0.048 0.000 1.294 42 L HN 0.752 nan 8.230 nan 0.000 0.414 43 M N 3.813 123.475 119.600 0.104 0.000 2.259 43 M HA 0.589 5.069 4.480 0.000 0.000 0.304 43 M C -0.920 175.471 176.300 0.151 0.000 1.019 43 M CA -0.332 55.058 55.300 0.149 0.000 0.922 43 M CB 1.753 34.463 32.600 0.183 0.000 1.600 43 M HN 0.791 nan 8.290 nan 0.000 0.433 44 S N 3.889 119.651 115.700 0.104 0.000 2.651 44 S HA 0.912 5.382 4.470 0.000 0.000 0.291 44 S C -0.791 173.865 174.600 0.093 0.000 1.141 44 S CA -0.608 57.559 58.200 -0.054 0.000 1.027 44 S CB 1.337 64.498 63.200 -0.065 0.000 1.043 44 S HN 0.646 nan 8.310 nan 0.000 0.530 45 F N -2.067 117.934 119.950 0.085 0.000 2.668 45 F HA 0.950 5.477 4.527 0.000 0.000 0.309 45 F C -0.789 175.042 175.800 0.052 0.000 1.117 45 F CA -1.203 56.846 58.000 0.081 0.000 0.951 45 F CB 1.121 40.176 39.000 0.093 0.000 1.323 45 F HN 0.962 nan 8.300 nan 0.000 0.451 46 A N 0.731 123.736 122.820 0.308 0.000 2.604 46 A HA 0.976 5.296 4.320 0.000 0.000 0.295 46 A C -0.359 177.281 177.584 0.094 0.000 1.067 46 A CA -0.157 51.992 52.037 0.185 0.000 0.683 46 A CB 1.143 20.197 19.000 0.090 0.000 1.281 46 A HN 2.591 nan 8.150 nan 0.000 0.407 47 G N -0.057 108.781 108.800 0.064 0.000 2.334 47 G HA2 0.479 4.439 3.960 0.000 0.000 0.249 47 G HA3 0.479 4.439 3.960 0.000 0.000 0.249 47 G C -0.726 174.173 174.900 -0.002 0.000 1.327 47 G CA -0.005 45.088 45.100 -0.011 0.000 0.979 47 G HN 1.300 nan 8.290 nan 0.000 0.471 48 E N 0.952 121.132 120.200 -0.034 0.000 2.481 48 E HA 0.475 4.825 4.350 0.000 0.000 0.263 48 E C 1.535 178.145 176.600 0.016 0.000 0.992 48 E CA 1.330 57.719 56.400 -0.019 0.000 0.938 48 E CB 0.963 30.642 29.700 -0.034 0.000 0.933 48 E HN 1.359 nan 8.360 nan 0.000 0.453 49 A N 4.469 127.301 122.820 0.020 0.000 1.862 49 A HA -0.255 4.065 4.320 0.000 0.000 0.217 49 A C 2.003 179.611 177.584 0.039 0.000 1.251 49 A CA 2.613 54.671 52.037 0.034 0.000 0.673 49 A CB -1.686 17.330 19.000 0.027 0.000 0.843 49 A HN 0.796 nan 8.150 nan 0.000 0.458 50 G N -0.838 107.983 108.800 0.035 0.000 2.404 50 G HA2 -0.187 3.773 3.960 0.000 0.000 0.215 50 G HA3 -0.187 3.773 3.960 0.000 0.000 0.215 50 G C 1.064 176.000 174.900 0.059 0.000 1.174 50 G CA 1.283 46.408 45.100 0.043 0.000 0.780 50 G HN 0.504 nan 8.290 nan 0.000 0.537 51 D N 0.345 120.797 120.400 0.087 0.000 2.170 51 D HA -0.147 4.493 4.640 0.000 0.000 0.193 51 D C 2.460 178.785 176.300 0.042 0.000 1.004 51 D CA 1.563 55.666 54.000 0.172 0.000 0.860 51 D CB -0.964 39.950 40.800 0.190 0.000 0.931 51 D HN 0.219 nan 8.370 nan 0.000 0.448 52 T N 0.303 114.844 114.554 -0.023 0.000 2.570 52 T HA -0.169 4.181 4.350 0.000 0.000 0.266 52 T C 2.120 176.555 174.700 -0.443 0.000 1.071 52 T CA 1.803 63.814 62.100 -0.149 0.000 1.172 52 T CB -0.405 68.474 68.868 0.017 0.000 0.864 52 T HN -0.027 nan 8.240 nan 0.000 0.421 53 V N 1.375 121.107 119.914 -0.305 0.000 2.379 53 V HA -0.105 4.015 4.120 0.000 0.000 0.245 53 V C 2.772 178.750 176.094 -0.194 0.000 1.044 53 V CA 1.364 63.460 62.300 -0.340 0.000 1.036 53 V CB -0.592 31.179 31.823 -0.087 0.000 0.664 53 V HN 0.429 nan 8.190 nan 0.000 0.453 54 Q N -0.755 119.008 119.800 -0.061 0.000 2.133 54 Q HA -0.271 4.069 4.340 0.000 0.000 0.208 54 Q C 2.114 178.098 176.000 -0.028 0.000 0.991 54 Q CA 2.341 58.159 55.803 0.025 0.000 0.867 54 Q CB -0.488 28.341 28.738 0.151 0.000 0.911 54 Q HN 0.706 nan 8.270 nan 0.000 0.417 55 F N 0.556 120.284 119.950 -0.370 0.000 2.098 55 F HA -0.147 4.381 4.527 0.000 0.000 0.294 55 F C 2.291 177.933 175.800 -0.263 0.000 1.107 55 F CA 1.256 58.925 58.000 -0.553 0.000 1.234 55 F CB -0.232 38.296 39.000 -0.787 0.000 1.002 55 F HN 0.061 nan 8.300 nan 0.000 0.472 56 A N 0.421 123.042 122.820 -0.333 0.000 1.873 56 A HA -0.287 4.033 4.320 0.000 0.000 0.218 56 A C 2.057 179.506 177.584 -0.225 0.000 1.193 56 A CA 2.258 54.094 52.037 -0.334 0.000 0.629 56 A CB -1.124 17.581 19.000 -0.491 0.000 0.826 56 A HN 0.595 nan 8.150 nan 0.000 0.447 57 E N -1.878 118.232 120.200 -0.151 0.000 2.110 57 E HA -0.217 4.133 4.350 0.000 0.000 0.193 57 E C 1.891 178.462 176.600 -0.050 0.000 0.988 57 E CA 1.439 57.800 56.400 -0.063 0.000 0.804 57 E CB -0.327 29.363 29.700 -0.016 0.000 0.745 57 E HN 0.823 nan 8.360 nan 0.000 0.458 58 Y N 1.517 121.708 120.300 -0.183 0.000 2.181 58 Y HA -0.222 4.328 4.550 0.000 0.000 0.288 58 Y C 1.965 177.769 175.900 -0.160 0.000 1.146 58 Y CA 1.197 59.210 58.100 -0.145 0.000 1.164 58 Y CB -0.101 38.267 38.460 -0.152 0.000 0.982 58 Y HN -0.051 nan 8.280 nan 0.000 0.515 59 I N 0.843 121.124 120.570 -0.481 0.000 2.202 59 I HA -0.306 3.864 4.170 0.000 0.000 0.242 59 I C 2.492 178.456 176.117 -0.255 0.000 1.091 59 I CA 1.761 62.799 61.300 -0.437 0.000 1.368 59 I CB -1.425 36.314 38.000 -0.435 0.000 1.058 59 I HN 0.424 nan 8.210 nan 0.000 0.410 60 Q N 1.010 120.700 119.800 -0.183 0.000 2.014 60 Q HA -0.248 4.092 4.340 0.000 0.000 0.207 60 Q C 2.341 178.272 176.000 -0.115 0.000 0.993 60 Q CA 2.699 58.438 55.803 -0.107 0.000 0.850 60 Q CB -0.101 28.603 28.738 -0.057 0.000 0.916 60 Q HN 0.464 nan 8.270 nan 0.000 0.417 61 A N 0.793 123.543 122.820 -0.116 0.000 1.884 61 A HA -0.315 4.005 4.320 0.000 0.000 0.219 61 A C 1.785 179.292 177.584 -0.129 0.000 1.197 61 A CA 2.197 54.179 52.037 -0.092 0.000 0.637 61 A CB -1.095 17.872 19.000 -0.053 0.000 0.827 61 A HN 0.598 nan 8.150 nan 0.000 0.450 62 N N -0.223 118.341 118.700 -0.228 0.000 2.120 62 N HA -0.074 4.667 4.740 0.000 0.000 0.188 62 N C 1.493 176.860 175.510 -0.239 0.000 1.024 62 N CA 1.535 54.437 53.050 -0.247 0.000 0.852 62 N CB -0.216 38.065 38.487 -0.344 0.000 1.003 62 N HN 0.438 nan 8.380 nan 0.000 0.424 63 I N 0.996 121.422 120.570 -0.240 0.000 2.394 63 I HA -0.193 3.978 4.170 0.000 0.000 0.251 63 I C 1.780 177.859 176.117 -0.062 0.000 1.136 63 I CA 1.202 62.388 61.300 -0.190 0.000 1.425 63 I CB -0.888 37.015 38.000 -0.161 0.000 1.079 63 I HN 0.336 nan 8.210 nan 0.000 0.425 64 Q N 0.165 119.930 119.800 -0.058 0.000 2.123 64 Q HA -0.182 4.158 4.340 0.000 0.000 0.199 64 Q C 2.304 178.297 176.000 -0.011 0.000 0.966 64 Q CA 1.035 56.824 55.803 -0.023 0.000 0.845 64 Q CB -0.170 28.551 28.738 -0.029 0.000 0.907 64 Q HN 0.331 nan 8.270 nan 0.000 0.439 65 L N -0.181 121.025 121.223 -0.028 0.000 2.046 65 L HA -0.195 4.145 4.340 0.000 0.000 0.208 65 L C 2.156 179.013 176.870 -0.021 0.000 1.077 65 L CA 1.697 56.520 54.840 -0.028 0.000 0.747 65 L CB -0.595 41.441 42.059 -0.038 0.000 0.896 65 L HN 0.168 nan 8.230 nan 0.000 0.432 66 Y N -0.520 119.707 120.300 -0.121 0.000 2.224 66 Y HA -0.241 4.309 4.550 0.000 0.000 0.289 66 Y C 2.565 178.434 175.900 -0.050 0.000 1.146 66 Y CA 1.871 59.906 58.100 -0.108 0.000 1.182 66 Y CB -0.154 38.204 38.460 -0.170 0.000 0.983 66 Y HN 0.263 nan 8.280 nan 0.000 0.524 67 S N 0.501 116.302 115.700 0.167 0.000 2.348 67 S HA -0.191 4.279 4.470 0.000 0.000 0.221 67 S C 1.930 176.546 174.600 0.026 0.000 1.033 67 S CA 1.406 59.681 58.200 0.124 0.000 1.010 67 S CB -0.433 62.817 63.200 0.083 0.000 0.891 67 S HN 0.386 nan 8.310 nan 0.000 0.442 68 I N 1.777 122.343 120.570 -0.006 0.000 2.127 68 I HA -0.188 3.982 4.170 0.000 0.000 0.241 68 I C 2.650 178.733 176.117 -0.057 0.000 1.075 68 I CA 1.474 62.760 61.300 -0.024 0.000 1.334 68 I CB -1.011 36.974 38.000 -0.026 0.000 1.040 68 I HN 0.312 nan 8.210 nan 0.000 0.405 69 R N 0.639 121.074 120.500 -0.108 0.000 2.083 69 R HA -0.218 4.122 4.340 0.000 0.000 0.237 69 R C 1.767 177.958 176.300 -0.181 0.000 1.137 69 R CA 1.846 57.854 56.100 -0.154 0.000 0.951 69 R CB -0.027 30.143 30.300 -0.217 0.000 0.851 69 R HN 0.166 nan 8.270 nan 0.000 0.434 70 E N 0.229 120.277 120.200 -0.252 0.000 2.474 70 E HA -0.007 4.343 4.350 0.000 0.000 0.195 70 E C -0.720 175.868 176.600 -0.019 0.000 1.039 70 E CA 0.252 56.533 56.400 -0.198 0.000 0.881 70 E CB 0.222 29.707 29.700 -0.359 0.000 0.970 70 E HN 0.275 nan 8.360 nan 0.000 0.486 71 D N 0.013 120.420 120.400 0.012 0.000 2.803 71 D HA -0.282 4.358 4.640 0.000 0.000 0.233 71 D C -1.423 174.996 176.300 0.199 0.000 1.182 71 D CA 0.802 54.845 54.000 0.072 0.000 0.726 71 D CB -1.098 39.730 40.800 0.046 0.000 0.987 71 D HN 0.267 nan 8.370 nan 0.000 0.412 72 Y N -0.632 119.690 120.300 0.037 0.000 2.662 72 Y HA 0.334 4.884 4.550 0.000 0.000 0.334 72 Y C -1.371 174.601 175.900 0.121 0.000 1.185 72 Y CA -1.005 57.140 58.100 0.076 0.000 1.074 72 Y CB 1.169 39.681 38.460 0.086 0.000 1.330 72 Y HN 0.025 nan 8.280 nan 0.000 0.458 73 E N 4.902 124.988 120.200 -0.190 0.000 2.092 73 E HA 0.404 4.754 4.350 0.000 0.000 0.271 73 E C -1.193 175.393 176.600 -0.023 0.000 0.919 73 E CA -0.575 55.794 56.400 -0.053 0.000 0.760 73 E CB 0.806 30.466 29.700 -0.066 0.000 1.106 73 E HN 0.700 nan 8.360 nan 0.000 0.408 74 L N 3.437 124.702 121.223 0.071 0.000 2.543 74 L HA -0.028 4.312 4.340 0.000 0.000 0.285 74 L C 0.850 177.718 176.870 -0.004 0.000 1.236 74 L CA 0.162 55.006 54.840 0.005 0.000 0.871 74 L CB 0.445 42.351 42.059 -0.255 0.000 1.121 74 L HN 0.658 nan 8.230 nan 0.000 0.501 75 S N 2.808 118.522 115.700 0.024 0.000 2.572 75 S HA 0.076 4.546 4.470 0.000 0.000 0.267 75 S C -1.809 172.799 174.600 0.013 0.000 1.361 75 S CA -1.008 57.203 58.200 0.018 0.000 1.009 75 S CB 0.555 63.773 63.200 0.029 0.000 0.888 75 S HN 0.452 nan 8.310 nan 0.000 0.553 76 P HA -0.115 nan 4.420 nan 0.000 0.217 76 P C 1.861 179.200 177.300 0.064 0.000 1.150 76 P CA 0.828 63.999 63.100 0.119 0.000 0.832 76 P CB -0.008 31.811 31.700 0.200 0.000 0.787 77 Q N 0.026 119.860 119.800 0.057 0.000 2.061 77 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 77 Q C 2.047 177.932 176.000 -0.192 0.000 0.984 77 Q CA 2.277 58.003 55.803 -0.129 0.000 0.846 77 Q CB -0.941 27.806 28.738 0.016 0.000 0.902 77 Q HN 0.105 nan 8.270 nan 0.000 0.421 78 A N -0.069 122.693 122.820 -0.097 0.000 1.902 78 A HA -0.130 4.190 4.320 0.000 0.000 0.217 78 A C 2.400 179.924 177.584 -0.100 0.000 1.181 78 A CA 1.676 53.653 52.037 -0.100 0.000 0.623 78 A CB -0.763 18.171 19.000 -0.109 0.000 0.818 78 A HN 0.263 nan 8.150 nan 0.000 0.443 79 V N 0.938 120.794 119.914 -0.097 0.000 2.295 79 V HA -0.260 3.860 4.120 0.000 0.000 0.246 79 V C 3.056 179.145 176.094 -0.008 0.000 1.049 79 V CA 2.477 64.749 62.300 -0.047 0.000 1.024 79 V CB -0.939 30.866 31.823 -0.029 0.000 0.648 79 V HN 0.837 nan 8.190 nan 0.000 0.447 80 S N -0.619 114.993 115.700 -0.146 0.000 2.382 80 S HA -0.206 4.264 4.470 0.000 0.000 0.228 80 S C 2.046 176.552 174.600 -0.157 0.000 1.027 80 S CA 1.812 59.881 58.200 -0.218 0.000 0.991 80 S CB -0.540 62.244 63.200 -0.693 0.000 0.823 80 S HN 0.485 nan 8.310 nan 0.000 0.469 81 S N 1.101 116.710 115.700 -0.152 0.000 2.368 81 S HA 0.063 4.533 4.470 0.000 0.000 0.224 81 S C 1.310 175.913 174.600 0.005 0.000 1.029 81 S CA 1.166 59.319 58.200 -0.078 0.000 0.988 81 S CB -0.621 62.539 63.200 -0.065 0.000 0.838 81 S HN 0.656 nan 8.310 nan 0.000 0.462 82 F N 2.359 122.250 119.950 -0.097 0.000 2.075 82 F HA -0.158 4.369 4.527 0.000 0.000 0.297 82 F C 2.100 177.892 175.800 -0.015 0.000 1.113 82 F CA 1.226 59.187 58.000 -0.065 0.000 1.218 82 F CB -0.424 38.511 39.000 -0.109 0.000 0.984 82 F HN -0.052 nan 8.300 nan 0.000 0.472 83 V N 1.240 121.119 119.914 -0.058 0.000 2.392 83 V HA -0.318 3.802 4.120 0.000 0.000 0.249 83 V C 2.595 178.679 176.094 -0.017 0.000 1.059 83 V CA 2.300 64.563 62.300 -0.061 0.000 1.051 83 V CB -0.844 31.032 31.823 0.087 0.000 0.658 83 V HN 0.362 nan 8.190 nan 0.000 0.455 84 R N -0.313 120.164 120.500 -0.038 0.000 2.066 84 R HA -0.216 4.124 4.340 0.000 0.000 0.232 84 R C 2.482 178.748 176.300 -0.057 0.000 1.131 84 R CA 2.041 58.122 56.100 -0.032 0.000 0.955 84 R CB -0.302 29.973 30.300 -0.041 0.000 0.851 84 R HN 0.629 nan 8.270 nan 0.000 0.432 85 Q N 0.209 119.953 119.800 -0.093 0.000 2.112 85 Q HA -0.214 4.126 4.340 0.000 0.000 0.206 85 Q C 1.706 177.651 176.000 -0.092 0.000 0.987 85 Q CA 1.871 57.619 55.803 -0.091 0.000 0.858 85 Q CB 0.085 28.765 28.738 -0.098 0.000 0.905 85 Q HN 0.316 nan 8.270 nan 0.000 0.420 86 E N 0.296 120.402 120.200 -0.156 0.000 2.051 86 E HA -0.166 4.184 4.350 0.000 0.000 0.192 86 E C 2.171 178.830 176.600 0.099 0.000 0.991 86 E CA 0.995 57.386 56.400 -0.014 0.000 0.799 86 E CB -0.237 29.460 29.700 -0.004 0.000 0.748 86 E HN 0.459 nan 8.360 nan 0.000 0.449 87 L N 0.550 121.811 121.223 0.063 0.000 2.056 87 L HA -0.138 4.202 4.340 0.000 0.000 0.207 87 L C 2.590 179.434 176.870 -0.044 0.000 1.078 87 L CA 1.076 55.889 54.840 -0.044 0.000 0.749 87 L CB -0.570 41.419 42.059 -0.117 0.000 0.901 87 L HN 0.060 nan 8.230 nan 0.000 0.433 88 A N -0.082 122.710 122.820 -0.046 0.000 1.986 88 A HA -0.188 4.132 4.320 0.000 0.000 0.220 88 A C 1.327 178.890 177.584 -0.035 0.000 1.171 88 A CA 1.156 53.160 52.037 -0.054 0.000 0.640 88 A CB -0.484 18.486 19.000 -0.049 0.000 0.811 88 A HN 0.297 nan 8.150 nan 0.000 0.451 89 K N 0.165 120.558 120.400 -0.013 0.000 2.079 89 K HA 0.216 4.536 4.320 0.000 0.000 0.255 89 K C 0.052 176.647 176.600 -0.008 0.000 1.114 89 K CA 0.007 56.292 56.287 -0.004 0.000 1.056 89 K CB -0.137 32.373 32.500 0.017 0.000 1.176 89 K HN 0.399 nan 8.250 nan 0.000 0.353 90 R N -0.483 119.998 120.500 -0.032 0.000 3.989 90 R HA -0.230 4.110 4.340 0.000 0.000 0.335 90 R C 0.485 176.765 176.300 -0.034 0.000 1.223 90 R CA 1.062 57.145 56.100 -0.029 0.000 0.962 90 R CB -2.052 28.232 30.300 -0.027 0.000 1.393 90 R HN 0.730 nan 8.270 nan 0.000 0.554 91 S N -0.918 114.754 115.700 -0.045 0.000 2.652 91 S HA 0.279 4.749 4.470 0.000 0.000 0.267 91 S C 1.198 175.760 174.600 -0.064 0.000 1.201 91 S CA -0.421 57.743 58.200 -0.061 0.000 0.996 91 S CB 1.731 64.877 63.200 -0.091 0.000 1.054 91 S HN 0.352 nan 8.310 nan 0.000 0.561 92 R N 0.250 120.706 120.500 -0.073 0.000 2.062 92 R HA 0.065 4.405 4.340 0.000 0.000 0.231 92 R C 0.793 177.046 176.300 -0.079 0.000 1.136 92 R CA 1.077 57.137 56.100 -0.067 0.000 0.948 92 R CB -0.047 30.213 30.300 -0.066 0.000 0.845 92 R HN 0.689 nan 8.270 nan 0.000 0.430 93 R N 1.052 121.483 120.500 -0.116 0.000 2.407 93 R HA 0.336 4.676 4.340 0.000 0.000 0.298 93 R C -2.584 173.602 176.300 -0.189 0.000 1.166 93 R CA -2.005 54.017 56.100 -0.129 0.000 1.006 93 R CB 1.703 31.926 30.300 -0.129 0.000 1.145 93 R HN 0.098 nan 8.270 nan 0.000 0.538 94 P HA 0.003 nan 4.420 nan 0.000 0.271 94 P C -1.090 176.148 177.300 -0.103 0.000 1.216 94 P CA -0.079 62.954 63.100 -0.112 0.000 0.776 94 P CB 0.381 32.075 31.700 -0.010 0.000 0.881 95 Y N 1.457 121.700 120.300 -0.095 0.000 2.496 95 Y HA 0.049 4.599 4.550 0.000 0.000 0.334 95 Y C 1.262 177.075 175.900 -0.145 0.000 1.080 95 Y CA 0.622 58.632 58.100 -0.151 0.000 1.355 95 Y CB 0.108 38.391 38.460 -0.295 0.000 1.193 95 Y HN 0.291 nan 8.280 nan 0.000 0.523 96 Q N 3.676 123.491 119.800 0.026 0.000 2.810 96 Q HA 0.413 4.753 4.340 0.000 0.000 0.236 96 Q C -1.111 174.828 176.000 -0.103 0.000 1.278 96 Q CA -0.338 55.407 55.803 -0.096 0.000 1.065 96 Q CB 0.570 29.202 28.738 -0.177 0.000 1.364 96 Q HN 0.365 nan 8.270 nan 0.000 0.570 97 V N 1.375 121.223 119.914 -0.110 0.000 2.876 97 V HA 0.459 4.579 4.120 0.000 0.000 0.312 97 V C -0.442 175.573 176.094 -0.133 0.000 1.085 97 V CA -1.059 61.159 62.300 -0.137 0.000 0.945 97 V CB 2.422 34.099 31.823 -0.243 0.000 1.017 97 V HN 0.561 nan 8.190 nan 0.000 0.428 98 N N 1.799 120.413 118.700 -0.144 0.000 2.284 98 N HA 0.775 5.515 4.740 0.000 0.000 0.300 98 N C -0.993 174.422 175.510 -0.157 0.000 1.047 98 N CA -0.286 52.529 53.050 -0.391 0.000 0.821 98 N CB 2.725 40.733 38.487 -0.799 0.000 1.337 98 N HN 0.697 nan 8.380 nan 0.000 0.482 99 V N -0.810 119.124 119.914 0.033 0.000 3.078 99 V HA 0.678 4.798 4.120 0.000 0.000 0.311 99 V C -1.043 175.314 176.094 0.438 0.000 1.138 99 V CA -0.884 61.605 62.300 0.314 0.000 1.007 99 V CB 2.296 34.304 31.823 0.307 0.000 1.045 99 V HN 0.431 nan 8.190 nan 0.000 0.432 100 L N 3.161 124.563 121.223 0.298 0.000 2.365 100 L HA 0.651 4.991 4.340 0.000 0.000 0.273 100 L C -0.920 176.058 176.870 0.180 0.000 1.000 100 L CA -0.553 54.402 54.840 0.193 0.000 0.819 100 L CB 2.077 44.200 42.059 0.106 0.000 1.284 100 L HN 0.602 nan 8.230 nan 0.000 0.418 101 I N 2.123 122.808 120.570 0.192 0.000 2.389 101 I HA 0.426 4.596 4.170 0.000 0.000 0.288 101 I C 0.261 176.480 176.117 0.170 0.000 0.999 101 I CA -0.362 61.057 61.300 0.198 0.000 1.129 101 I CB 1.971 40.116 38.000 0.243 0.000 1.288 101 I HN 0.618 nan 8.210 nan 0.000 0.444 102 G N 3.981 112.855 108.800 0.123 0.000 2.422 102 G HA2 0.718 4.678 3.960 0.000 0.000 0.317 102 G HA3 0.718 4.678 3.960 0.000 0.000 0.317 102 G C -0.533 174.437 174.900 0.118 0.000 1.210 102 G CA -0.555 44.601 45.100 0.092 0.000 0.930 102 G HN 0.780 nan 8.290 nan 0.000 0.468 103 G N -0.049 108.824 108.800 0.122 0.000 2.690 103 G HA2 0.506 4.466 3.960 0.000 0.000 0.293 103 G HA3 0.506 4.466 3.960 0.000 0.000 0.293 103 G C -2.138 172.852 174.900 0.151 0.000 1.399 103 G CA -0.746 44.446 45.100 0.154 0.000 0.890 103 G HN 0.564 nan 8.290 nan 0.000 0.485 104 Y N 1.477 121.824 120.300 0.078 0.000 2.356 104 Y HA 0.375 4.925 4.550 0.000 0.000 0.334 104 Y C 0.710 176.598 175.900 -0.021 0.000 0.958 104 Y CA -0.596 57.521 58.100 0.029 0.000 1.196 104 Y CB 1.710 40.192 38.460 0.037 0.000 1.137 104 Y HN 0.652 nan 8.280 nan 0.000 0.485 105 D N 2.288 122.449 120.400 -0.399 0.000 2.119 105 D HA -0.097 4.543 4.640 0.000 0.000 0.231 105 D C 0.007 176.141 176.300 -0.276 0.000 0.999 105 D CA 1.211 55.063 54.000 -0.246 0.000 0.915 105 D CB 0.254 40.939 40.800 -0.193 0.000 1.017 105 D HN 0.574 nan 8.370 nan 0.000 0.437 106 N N 1.023 119.618 118.700 -0.176 0.000 2.994 106 N HA 0.125 4.865 4.740 0.000 0.000 0.306 106 N C -0.817 174.527 175.510 -0.277 0.000 1.348 106 N CA 0.137 53.098 53.050 -0.148 0.000 1.109 106 N CB 0.716 39.232 38.487 0.048 0.000 1.415 106 N HN 0.245 nan 8.380 nan 0.000 0.529 107 K N 0.682 120.716 120.400 -0.609 0.000 2.527 107 K HA 0.438 4.759 4.320 0.000 0.000 0.260 107 K C -2.850 173.413 176.600 -0.562 0.000 0.937 107 K CA -1.497 54.543 56.287 -0.411 0.000 0.826 107 K CB 3.155 35.537 32.500 -0.196 0.000 1.359 107 K HN -0.036 nan 8.250 nan 0.000 0.434 108 P HA 0.251 nan 4.420 nan 0.000 0.286 108 P C -1.271 175.969 177.300 -0.100 0.000 1.261 108 P CA -0.375 62.675 63.100 -0.082 0.000 0.821 108 P CB 1.206 32.977 31.700 0.119 0.000 1.013 109 E N 0.955 121.098 120.200 -0.095 0.000 2.292 109 E HA 0.471 4.821 4.350 0.000 0.000 0.272 109 E C -1.314 175.127 176.600 -0.264 0.000 0.881 109 E CA -0.904 55.366 56.400 -0.217 0.000 0.754 109 E CB 2.116 31.684 29.700 -0.221 0.000 1.201 109 E HN 0.241 nan 8.360 nan 0.000 0.425 110 L N 3.274 124.255 121.223 -0.403 0.000 2.333 110 L HA 0.478 4.818 4.340 0.000 0.000 0.280 110 L C -1.910 174.666 176.870 -0.490 0.000 1.004 110 L CA -0.481 54.178 54.840 -0.302 0.000 0.820 110 L CB 0.630 42.591 42.059 -0.163 0.000 1.247 110 L HN 0.430 nan 8.230 nan 0.000 0.416 111 Y N 3.237 123.537 120.300 0.000 0.000 2.376 111 Y HA 0.559 5.109 4.550 0.000 0.000 0.340 111 Y C -0.174 175.735 175.900 0.015 0.000 0.965 111 Y CA -0.485 57.617 58.100 0.003 0.000 1.078 111 Y CB 1.826 40.300 38.460 0.024 0.000 1.193 111 Y HN 0.542 nan 8.280 nan 0.000 0.452 112 Q N 4.086 123.976 119.800 0.149 0.000 2.316 112 Q HA 0.751 5.091 4.340 0.000 0.000 0.264 112 Q C -1.629 174.479 176.000 0.181 0.000 0.987 112 Q CA -0.535 55.321 55.803 0.088 0.000 0.852 112 Q CB 1.250 29.941 28.738 -0.079 0.000 1.287 112 Q HN 0.762 nan 8.270 nan 0.000 0.448 113 I N 3.419 124.174 120.570 0.309 0.000 2.571 113 I HA 0.262 4.432 4.170 0.000 0.000 0.289 113 I C -0.857 175.386 176.117 0.210 0.000 1.115 113 I CA -1.026 60.406 61.300 0.220 0.000 1.045 113 I CB 1.922 40.009 38.000 0.145 0.000 1.238 113 I HN 0.683 nan 8.210 nan 0.000 0.424 114 D N 4.182 124.649 120.400 0.113 0.000 2.478 114 D HA 0.103 4.743 4.640 0.000 0.000 0.263 114 D C 0.850 177.106 176.300 -0.073 0.000 1.153 114 D CA -0.529 53.465 54.000 -0.010 0.000 1.038 114 D CB 0.412 41.247 40.800 0.058 0.000 1.120 114 D HN 0.648 nan 8.370 nan 0.000 0.564 115 Y N -1.494 118.711 120.300 -0.159 0.000 2.556 115 Y HA 0.044 4.594 4.550 0.000 0.000 0.290 115 Y C 1.380 177.213 175.900 -0.112 0.000 1.149 115 Y CA 0.672 58.673 58.100 -0.164 0.000 1.329 115 Y CB -0.408 37.963 38.460 -0.148 0.000 0.975 115 Y HN 0.193 nan 8.280 nan 0.000 0.561 116 L N 0.607 121.371 121.223 -0.765 0.000 2.509 116 L HA 0.281 4.621 4.340 0.000 0.000 0.222 116 L C 1.622 178.332 176.870 -0.267 0.000 1.123 116 L CA 0.702 55.195 54.840 -0.578 0.000 0.856 116 L CB -0.315 41.398 42.059 -0.575 0.000 0.985 116 L HN 0.601 nan 8.230 nan 0.000 0.456 117 G N 0.478 109.162 108.800 -0.193 0.000 2.140 117 G HA2 -0.216 3.744 3.960 0.000 0.000 0.211 117 G HA3 -0.216 3.744 3.960 0.000 0.000 0.211 117 G C 0.155 175.009 174.900 -0.076 0.000 1.013 117 G CA 0.004 45.041 45.100 -0.104 0.000 0.705 117 G HN 0.219 nan 8.290 nan 0.000 0.508 118 T N 1.009 115.516 114.554 -0.077 0.000 2.727 118 T HA 0.475 4.825 4.350 0.000 0.000 0.295 118 T C 0.240 174.947 174.700 0.011 0.000 0.915 118 T CA 0.261 62.337 62.100 -0.039 0.000 1.066 118 T CB 1.545 70.388 68.868 -0.041 0.000 0.891 118 T HN 0.533 nan 8.240 nan 0.000 0.516 119 K N 2.878 123.285 120.400 0.011 0.000 2.221 119 K HA 0.744 5.064 4.320 0.000 0.000 0.258 119 K C -1.516 175.112 176.600 0.047 0.000 0.944 119 K CA -0.755 55.557 56.287 0.043 0.000 0.823 119 K CB 1.732 34.245 32.500 0.022 0.000 1.113 119 K HN 0.399 nan 8.250 nan 0.000 0.431 120 V N 2.455 122.416 119.914 0.077 0.000 3.012 120 V HA 0.316 4.436 4.120 0.000 0.000 0.307 120 V C -1.579 174.562 176.094 0.079 0.000 1.166 120 V CA -0.701 61.627 62.300 0.047 0.000 0.974 120 V CB 2.074 33.883 31.823 -0.023 0.000 1.040 120 V HN 0.963 nan 8.190 nan 0.000 0.428 121 E N 4.840 125.063 120.200 0.037 0.000 2.175 121 E HA 0.665 5.015 4.350 0.000 0.000 0.278 121 E C -1.725 174.762 176.600 -0.189 0.000 0.969 121 E CA -0.373 55.968 56.400 -0.098 0.000 0.796 121 E CB 1.569 31.210 29.700 -0.098 0.000 1.104 121 E HN 0.635 nan 8.360 nan 0.000 0.395 122 L N 3.943 125.008 121.223 -0.263 0.000 2.409 122 L HA 0.376 4.716 4.340 0.000 0.000 0.255 122 L C -2.082 174.585 176.870 -0.340 0.000 1.027 122 L CA -2.034 52.610 54.840 -0.327 0.000 0.834 122 L CB 2.093 43.918 42.059 -0.390 0.000 1.426 122 L HN 0.348 nan 8.230 nan 0.000 0.411 123 P HA -0.043 nan 4.420 nan 0.000 0.218 123 P C -1.270 175.838 177.300 -0.319 0.000 1.152 123 P CA 1.212 64.056 63.100 -0.426 0.000 0.826 123 P CB 0.156 31.425 31.700 -0.719 0.000 0.790 124 Y N -4.207 115.853 120.300 -0.400 0.000 2.592 124 Y HA 0.787 5.337 4.550 0.000 0.000 0.334 124 Y C -0.267 175.544 175.900 -0.147 0.000 1.136 124 Y CA -1.594 56.365 58.100 -0.235 0.000 1.042 124 Y CB 0.619 38.945 38.460 -0.223 0.000 1.325 124 Y HN -0.043 nan 8.280 nan 0.000 0.457 125 G N -0.060 108.802 108.800 0.103 0.000 2.600 125 G HA2 0.888 4.848 3.960 0.000 0.000 0.293 125 G HA3 0.888 4.848 3.960 0.000 0.000 0.293 125 G C -2.039 172.966 174.900 0.175 0.000 1.408 125 G CA -0.506 44.669 45.100 0.126 0.000 0.782 125 G HN 1.576 nan 8.290 nan 0.000 0.482 126 A N -0.436 122.450 122.820 0.110 0.000 2.599 126 A HA 0.738 5.058 4.320 0.000 0.000 0.294 126 A C -1.616 175.891 177.584 -0.129 0.000 1.055 126 A CA -0.691 51.318 52.037 -0.046 0.000 0.683 126 A CB 1.201 20.146 19.000 -0.092 0.000 1.278 126 A HN 0.813 nan 8.150 nan 0.000 0.412 127 H N -0.014 119.077 119.070 0.034 0.000 2.567 127 H HA 0.718 5.274 4.556 0.000 0.000 0.345 127 H C 1.086 176.410 175.328 -0.007 0.000 1.169 127 H CA 0.812 56.878 56.048 0.029 0.000 1.227 127 H CB 1.643 31.429 29.762 0.040 0.000 1.607 127 H HN 1.934 nan 8.280 nan 0.000 0.534 128 G N 0.702 109.572 108.800 0.117 0.000 2.512 128 G HA2 -0.338 3.622 3.960 0.000 0.000 0.254 128 G HA3 -0.338 3.622 3.960 0.000 0.000 0.254 128 G C 0.132 174.998 174.900 -0.056 0.000 1.199 128 G CA 0.556 45.618 45.100 -0.063 0.000 0.941 128 G HN 0.575 nan 8.290 nan 0.000 0.569 129 Y N 1.718 122.112 120.300 0.156 0.000 2.517 129 Y HA 0.221 4.771 4.550 0.000 0.000 0.281 129 Y C 3.171 179.175 175.900 0.173 0.000 1.125 129 Y CA 1.286 59.507 58.100 0.201 0.000 1.283 129 Y CB -0.144 38.353 38.460 0.062 0.000 1.042 129 Y HN 0.400 nan 8.280 nan 0.000 0.547 130 S N 0.018 115.852 115.700 0.224 0.000 2.389 130 S HA -0.281 4.189 4.470 0.000 0.000 0.231 130 S C 2.461 176.993 174.600 -0.114 0.000 1.052 130 S CA 1.572 59.837 58.200 0.108 0.000 1.053 130 S CB -0.999 62.190 63.200 -0.019 0.000 0.886 130 S HN 0.666 nan 8.310 nan 0.000 0.456 131 G N 0.379 108.918 108.800 -0.436 0.000 2.432 131 G HA2 -0.152 3.808 3.960 0.000 0.000 0.219 131 G HA3 -0.152 3.808 3.960 0.000 0.000 0.219 131 G C 1.089 175.463 174.900 -0.875 0.000 1.135 131 G CA 0.465 44.730 45.100 -1.392 0.000 0.767 131 G HN 0.491 nan 8.290 nan 0.000 0.550 132 F N -0.239 119.463 119.950 -0.414 0.000 2.202 132 F HA -0.056 4.471 4.527 0.000 0.000 0.301 132 F C 2.212 177.813 175.800 -0.331 0.000 1.082 132 F CA 1.200 58.996 58.000 -0.340 0.000 1.313 132 F CB -0.154 38.584 39.000 -0.436 0.000 1.024 132 F HN 0.201 nan 8.300 nan 0.000 0.495 133 Y N -1.700 118.649 120.300 0.083 0.000 2.479 133 Y HA -0.001 4.549 4.550 0.000 0.000 0.283 133 Y C 2.554 178.464 175.900 0.016 0.000 1.109 133 Y CA 0.953 59.089 58.100 0.059 0.000 1.239 133 Y CB -1.037 37.457 38.460 0.057 0.000 1.108 133 Y HN 0.003 nan 8.280 nan 0.000 0.548 134 T N -2.974 111.637 114.554 0.095 0.000 3.010 134 T HA -0.055 4.295 4.350 0.000 0.000 0.252 134 T C 1.641 176.414 174.700 0.123 0.000 1.047 134 T CA 0.449 62.585 62.100 0.059 0.000 1.140 134 T CB -0.729 68.141 68.868 0.003 0.000 0.885 134 T HN 0.002 nan 8.240 nan 0.000 0.464 135 F N 3.540 123.526 119.950 0.061 0.000 2.147 135 F HA -0.120 4.407 4.527 0.000 0.000 0.301 135 F C 3.035 178.857 175.800 0.038 0.000 1.084 135 F CA 0.835 58.873 58.000 0.063 0.000 1.268 135 F CB -1.380 37.634 39.000 0.023 0.000 1.009 135 F HN 0.420 nan 8.300 nan 0.000 0.486 136 S N 0.073 115.901 115.700 0.214 0.000 2.382 136 S HA -0.174 4.296 4.470 0.000 0.000 0.228 136 S C 2.129 176.768 174.600 0.064 0.000 1.027 136 S CA 1.164 59.433 58.200 0.115 0.000 0.991 136 S CB -1.035 62.218 63.200 0.088 0.000 0.823 136 S HN 0.419 nan 8.310 nan 0.000 0.469 137 L N 0.698 121.956 121.223 0.057 0.000 2.005 137 L HA -0.030 4.310 4.340 0.000 0.000 0.207 137 L C 2.717 179.532 176.870 -0.091 0.000 1.072 137 L CA 1.283 56.111 54.840 -0.021 0.000 0.744 137 L CB -0.709 41.379 42.059 0.049 0.000 0.895 137 L HN 0.301 nan 8.230 nan 0.000 0.433 138 L N -0.561 120.613 121.223 -0.083 0.000 2.046 138 L HA -0.224 4.116 4.340 0.000 0.000 0.208 138 L C 2.263 178.992 176.870 -0.234 0.000 1.077 138 L CA 1.051 55.697 54.840 -0.323 0.000 0.747 138 L CB -0.742 40.839 42.059 -0.797 0.000 0.896 138 L HN 0.246 nan 8.230 nan 0.000 0.432 139 D N -1.120 119.271 120.400 -0.015 0.000 2.158 139 D HA -0.232 4.408 4.640 0.000 0.000 0.197 139 D C 2.021 178.397 176.300 0.126 0.000 0.995 139 D CA 1.351 55.431 54.000 0.133 0.000 0.846 139 D CB -0.114 40.755 40.800 0.115 0.000 0.941 139 D HN 0.357 nan 8.370 nan 0.000 0.456 140 H N 0.037 119.046 119.070 -0.102 0.000 2.276 140 H HA 0.023 4.579 4.556 0.000 0.000 0.307 140 H C 1.591 176.868 175.328 -0.085 0.000 1.061 140 H CA 1.735 57.679 56.048 -0.172 0.000 1.336 140 H CB -0.358 29.148 29.762 -0.425 0.000 1.396 140 H HN 0.315 nan 8.280 nan 0.000 0.503 141 H N -2.034 117.021 119.070 -0.025 0.000 2.544 141 H HA 0.020 4.576 4.556 0.000 0.000 0.269 141 H C -0.007 175.291 175.328 -0.051 0.000 0.970 141 H CA -0.102 55.868 56.048 -0.130 0.000 1.219 141 H CB 0.136 29.794 29.762 -0.175 0.000 1.421 141 H HN 0.219 nan 8.280 nan 0.000 0.555 142 Y N 2.719 123.003 120.300 -0.027 0.000 2.610 142 Y HA 0.049 4.599 4.550 0.000 0.000 0.332 142 Y C -0.183 175.737 175.900 0.033 0.000 1.201 142 Y CA -0.292 57.781 58.100 -0.045 0.000 1.465 142 Y CB 0.333 38.697 38.460 -0.160 0.000 1.283 142 Y HN 0.011 nan 8.280 nan 0.000 0.563 143 R N 6.686 126.630 120.500 -0.926 0.000 2.564 143 R HA 0.222 4.562 4.340 0.000 0.000 0.284 143 R C -2.288 173.487 176.300 -0.875 0.000 1.031 143 R CA -2.195 53.528 56.100 -0.630 0.000 0.904 143 R CB 1.434 31.565 30.300 -0.281 0.000 1.199 143 R HN 0.417 nan 8.270 nan 0.000 0.443 144 P HA -0.168 nan 4.420 nan 0.000 0.218 144 P C 0.376 177.610 177.300 -0.110 0.000 1.146 144 P CA 1.371 64.371 63.100 -0.165 0.000 0.813 144 P CB 0.308 32.012 31.700 0.006 0.000 0.778 145 D N -2.912 117.410 120.400 -0.130 0.000 2.368 145 D HA 0.039 4.679 4.640 0.000 0.000 0.218 145 D C 0.533 176.785 176.300 -0.079 0.000 1.112 145 D CA -0.117 53.840 54.000 -0.071 0.000 0.834 145 D CB -0.961 39.809 40.800 -0.050 0.000 0.953 145 D HN 0.114 nan 8.370 nan 0.000 0.505 146 M N 1.018 120.539 119.600 -0.133 0.000 2.252 146 M HA 0.068 4.548 4.480 0.000 0.000 0.321 146 M C 0.911 177.191 176.300 -0.034 0.000 1.070 146 M CA 0.441 55.682 55.300 -0.098 0.000 1.143 146 M CB 0.594 33.117 32.600 -0.129 0.000 1.498 146 M HN 0.093 nan 8.290 nan 0.000 0.445 147 T N -1.749 112.793 114.554 -0.019 0.000 2.902 147 T HA 0.216 4.566 4.350 0.000 0.000 0.280 147 T C 0.954 175.666 174.700 0.020 0.000 0.992 147 T CA -0.826 61.275 62.100 0.002 0.000 1.015 147 T CB 1.097 69.963 68.868 -0.002 0.000 1.044 147 T HN 0.681 nan 8.240 nan 0.000 0.520 148 T N 0.479 115.051 114.554 0.029 0.000 2.849 148 T HA -0.084 4.266 4.350 0.000 0.000 0.270 148 T C 1.705 176.433 174.700 0.046 0.000 1.066 148 T CA 1.708 63.833 62.100 0.043 0.000 1.130 148 T CB -0.342 68.548 68.868 0.037 0.000 0.864 148 T HN 0.817 nan 8.240 nan 0.000 0.481 149 E N 1.455 121.674 120.200 0.032 0.000 2.076 149 E HA -0.077 4.273 4.350 0.000 0.000 0.190 149 E C 2.106 178.725 176.600 0.031 0.000 0.979 149 E CA 1.183 57.603 56.400 0.033 0.000 0.807 149 E CB -0.108 29.602 29.700 0.016 0.000 0.761 149 E HN 0.553 nan 8.360 nan 0.000 0.454 150 E N -0.295 119.914 120.200 0.014 0.000 2.110 150 E HA -0.121 4.229 4.350 0.000 0.000 0.193 150 E C 2.063 178.681 176.600 0.029 0.000 0.988 150 E CA 0.857 57.258 56.400 0.002 0.000 0.804 150 E CB -0.325 29.361 29.700 -0.024 0.000 0.745 150 E HN 0.408 nan 8.360 nan 0.000 0.458 151 G N 2.049 110.877 108.800 0.047 0.000 2.511 151 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 151 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 151 G C 1.576 176.539 174.900 0.105 0.000 1.218 151 G CA 0.704 45.852 45.100 0.081 0.000 0.788 151 G HN 0.108 nan 8.290 nan 0.000 0.560 152 L N 0.556 121.852 121.223 0.121 0.000 2.263 152 L HA -0.111 4.229 4.340 0.000 0.000 0.216 152 L C 2.300 179.301 176.870 0.219 0.000 1.111 152 L CA 0.995 55.962 54.840 0.212 0.000 0.773 152 L CB -0.310 41.886 42.059 0.228 0.000 0.906 152 L HN 0.152 nan 8.230 nan 0.000 0.439 153 D N -0.393 120.074 120.400 0.111 0.000 2.144 153 D HA -0.112 4.528 4.640 0.000 0.000 0.207 153 D C 2.009 178.354 176.300 0.076 0.000 0.970 153 D CA 0.706 54.743 54.000 0.061 0.000 0.853 153 D CB -0.127 40.679 40.800 0.010 0.000 1.007 153 D HN 0.102 nan 8.370 nan 0.000 0.469 154 L N 1.077 122.345 121.223 0.075 0.000 2.127 154 L HA -0.074 4.266 4.340 0.000 0.000 0.211 154 L C 1.969 178.910 176.870 0.117 0.000 1.089 154 L CA 1.237 56.130 54.840 0.089 0.000 0.757 154 L CB -0.542 41.568 42.059 0.085 0.000 0.899 154 L HN 0.058 nan 8.230 nan 0.000 0.434 155 L N -0.598 120.714 121.223 0.148 0.000 2.005 155 L HA -0.236 4.104 4.340 0.000 0.000 0.207 155 L C 2.642 179.673 176.870 0.270 0.000 1.072 155 L CA 1.799 56.746 54.840 0.179 0.000 0.744 155 L CB -0.417 41.746 42.059 0.174 0.000 0.895 155 L HN 0.364 nan 8.230 nan 0.000 0.433 156 K N -0.119 120.502 120.400 0.369 0.000 2.113 156 K HA -0.275 4.045 4.320 0.000 0.000 0.208 156 K C 2.140 178.829 176.600 0.148 0.000 1.047 156 K CA 1.772 58.225 56.287 0.277 0.000 0.928 156 K CB -0.188 32.288 32.500 -0.041 0.000 0.716 156 K HN 0.218 nan 8.250 nan 0.000 0.446 157 L N 1.258 122.551 121.223 0.116 0.000 2.046 157 L HA -0.200 4.140 4.340 0.000 0.000 0.208 157 L C 2.216 179.153 176.870 0.112 0.000 1.077 157 L CA 1.678 56.575 54.840 0.096 0.000 0.747 157 L CB -0.711 41.406 42.059 0.098 0.000 0.896 157 L HN 0.305 nan 8.230 nan 0.000 0.432 158 C N -1.883 117.491 119.300 0.123 0.000 2.453 158 C HA -0.118 4.342 4.460 0.000 0.000 0.277 158 C C 2.708 177.767 174.990 0.116 0.000 1.262 158 C CA 0.875 59.959 59.018 0.109 0.000 1.718 158 C CB -0.829 26.964 27.740 0.090 0.000 2.031 158 C HN 0.456 nan 8.230 nan 0.000 0.480 159 V N 0.925 120.932 119.914 0.156 0.000 2.568 159 V HA -0.275 3.845 4.120 0.000 0.000 0.253 159 V C 2.424 178.641 176.094 0.204 0.000 1.072 159 V CA 1.832 64.257 62.300 0.208 0.000 1.084 159 V CB -0.842 31.172 31.823 0.318 0.000 0.676 159 V HN 0.659 nan 8.190 nan 0.000 0.469 160 Q N -0.404 119.480 119.800 0.139 0.000 2.083 160 Q HA -0.226 4.114 4.340 0.000 0.000 0.198 160 Q C 2.325 178.365 176.000 0.068 0.000 0.969 160 Q CA 1.499 57.356 55.803 0.090 0.000 0.838 160 Q CB -0.166 28.607 28.738 0.059 0.000 0.900 160 Q HN 0.596 nan 8.270 nan 0.000 0.436 161 E N 1.349 121.592 120.200 0.072 0.000 2.110 161 E HA -0.139 4.211 4.350 0.000 0.000 0.193 161 E C 1.745 178.334 176.600 -0.018 0.000 0.988 161 E CA 0.955 57.386 56.400 0.050 0.000 0.804 161 E CB -0.177 29.577 29.700 0.090 0.000 0.745 161 E HN 0.294 nan 8.360 nan 0.000 0.458 162 L N 0.078 121.304 121.223 0.006 0.000 2.156 162 L HA -0.076 4.264 4.340 0.000 0.000 0.208 162 L C 2.208 179.114 176.870 0.060 0.000 1.095 162 L CA 1.300 56.102 54.840 -0.064 0.000 0.770 162 L CB -0.259 41.827 42.059 0.045 0.000 0.914 162 L HN 0.151 nan 8.230 nan 0.000 0.439 163 E N -0.347 119.920 120.200 0.112 0.000 2.358 163 E HA -0.177 4.173 4.350 0.000 0.000 0.195 163 E C 1.946 178.516 176.600 -0.051 0.000 1.010 163 E CA 0.449 56.848 56.400 -0.002 0.000 0.856 163 E CB 0.250 29.926 29.700 -0.040 0.000 0.795 163 E HN 0.323 nan 8.360 nan 0.000 0.504 164 K N 0.515 120.890 120.400 -0.041 0.000 2.029 164 K HA 0.006 4.327 4.320 0.000 0.000 0.205 164 K C 1.898 178.461 176.600 -0.062 0.000 1.042 164 K CA 0.557 56.820 56.287 -0.041 0.000 0.949 164 K CB 0.367 32.860 32.500 -0.012 0.000 0.740 164 K HN -0.117 nan 8.250 nan 0.000 0.442 165 R N -0.006 120.428 120.500 -0.110 0.000 2.254 165 R HA 0.177 4.517 4.340 0.000 0.000 0.195 165 R C 0.789 176.959 176.300 -0.216 0.000 0.957 165 R CA 0.130 56.161 56.100 -0.114 0.000 1.024 165 R CB -0.028 30.262 30.300 -0.015 0.000 0.952 165 R HN 0.312 nan 8.270 nan 0.000 0.484 166 M N 1.906 121.274 119.600 -0.386 0.000 2.185 166 M HA 0.135 4.615 4.480 0.000 0.000 0.357 166 M C -1.408 174.848 176.300 -0.074 0.000 1.260 166 M CA -1.702 53.419 55.300 -0.298 0.000 1.124 166 M CB 1.341 33.753 32.600 -0.313 0.000 1.600 166 M HN -0.209 nan 8.290 nan 0.000 0.467 167 P HA -0.072 nan 4.420 nan 0.000 0.216 167 P C -0.082 177.223 177.300 0.008 0.000 1.150 167 P CA 1.239 64.337 63.100 -0.003 0.000 0.837 167 P CB 0.185 31.886 31.700 0.003 0.000 0.786 168 M N -0.463 119.164 119.600 0.045 0.000 2.291 168 M HA 0.146 4.626 4.480 0.000 0.000 0.324 168 M C 0.097 176.422 176.300 0.041 0.000 1.148 168 M CA -0.308 55.027 55.300 0.058 0.000 1.104 168 M CB 0.456 33.118 32.600 0.103 0.000 1.483 168 M HN -0.187 nan 8.290 nan 0.000 0.467 169 D N 2.455 122.849 120.400 -0.009 0.000 2.428 169 D HA 0.185 4.825 4.640 0.000 0.000 0.221 169 D C 0.040 176.303 176.300 -0.061 0.000 1.123 169 D CA -0.392 53.534 54.000 -0.124 0.000 0.869 169 D CB 0.202 40.940 40.800 -0.104 0.000 1.032 169 D HN 0.442 nan 8.370 nan 0.000 0.506 170 F N 1.765 121.716 119.950 0.001 0.000 2.773 170 F HA 0.299 4.826 4.527 0.000 0.000 0.304 170 F C 0.960 176.766 175.800 0.011 0.000 1.129 170 F CA -0.792 57.214 58.000 0.010 0.000 1.378 170 F CB -0.115 38.893 39.000 0.012 0.000 1.095 170 F HN 0.014 nan 8.300 nan 0.000 0.565 171 K N 1.131 121.439 120.400 -0.153 0.000 3.077 171 K HA -0.159 4.161 4.320 0.000 0.000 0.264 171 K C 0.777 177.392 176.600 0.025 0.000 1.008 171 K CA 0.802 57.044 56.287 -0.075 0.000 0.740 171 K CB -2.180 30.326 32.500 0.010 0.000 1.273 171 K HN 1.127 nan 8.250 nan 0.000 0.477 172 G N -1.805 106.992 108.800 -0.004 0.000 2.888 172 G HA2 -0.195 3.765 3.960 0.000 0.000 0.441 172 G HA3 -0.195 3.765 3.960 0.000 0.000 0.441 172 G C -0.094 175.034 174.900 0.379 0.000 1.461 172 G CA -0.174 45.081 45.100 0.258 0.000 0.897 172 G HN 1.062 nan 8.290 nan 0.000 0.547 173 V N -1.792 118.289 119.914 0.277 0.000 2.919 173 V HA 0.861 4.981 4.120 0.000 0.000 0.316 173 V C 0.627 176.725 176.094 0.007 0.000 1.077 173 V CA -1.399 60.958 62.300 0.094 0.000 0.977 173 V CB 2.022 33.833 31.823 -0.021 0.000 1.039 173 V HN 0.948 nan 8.190 nan 0.000 0.441 174 I N 2.575 123.115 120.570 -0.051 0.000 2.339 174 I HA 0.488 4.658 4.170 0.000 0.000 0.290 174 I C -0.470 175.557 176.117 -0.150 0.000 0.994 174 I CA -0.714 60.546 61.300 -0.067 0.000 1.191 174 I CB 1.863 39.838 38.000 -0.042 0.000 1.343 174 I HN 0.469 nan 8.210 nan 0.000 0.458 175 V N 7.047 126.841 119.914 -0.201 0.000 2.612 175 V HA 0.490 4.610 4.120 0.000 0.000 0.301 175 V C -0.060 175.961 176.094 -0.121 0.000 1.046 175 V CA -0.690 61.461 62.300 -0.248 0.000 0.946 175 V CB 1.837 33.379 31.823 -0.470 0.000 1.003 175 V HN 0.658 nan 8.190 nan 0.000 0.459 176 K N 3.970 124.313 120.400 -0.094 0.000 2.498 176 K HA 0.668 4.988 4.320 0.000 0.000 0.254 176 K C -1.609 174.978 176.600 -0.023 0.000 0.933 176 K CA -0.651 55.608 56.287 -0.045 0.000 0.806 176 K CB 2.813 35.290 32.500 -0.037 0.000 1.301 176 K HN 0.471 nan 8.250 nan 0.000 0.432 177 I N 1.946 122.513 120.570 -0.005 0.000 2.474 177 I HA 0.403 4.573 4.170 0.000 0.000 0.294 177 I C -0.617 175.513 176.117 0.022 0.000 1.005 177 I CA -1.329 59.979 61.300 0.014 0.000 1.113 177 I CB 2.050 40.060 38.000 0.016 0.000 1.289 177 I HN 0.147 nan 8.210 nan 0.000 0.436 178 V N 4.710 124.654 119.914 0.049 0.000 2.444 178 V HA 0.467 4.587 4.120 0.000 0.000 0.294 178 V C -0.813 175.340 176.094 0.098 0.000 1.022 178 V CA -0.365 61.981 62.300 0.077 0.000 0.850 178 V CB 1.542 33.431 31.823 0.110 0.000 0.992 178 V HN 0.945 nan 8.190 nan 0.000 0.426 179 D N 2.692 123.109 120.400 0.027 0.000 2.812 179 D HA 0.284 4.924 4.640 0.000 0.000 0.318 179 D C 0.860 176.845 176.300 -0.525 0.000 1.234 179 D CA -0.593 53.293 54.000 -0.190 0.000 0.989 179 D CB 0.828 41.524 40.800 -0.172 0.000 1.442 179 D HN 0.360 nan 8.370 nan 0.000 0.537 180 K N -0.730 118.935 120.400 -1.225 0.000 2.228 180 K HA -0.133 4.187 4.320 0.000 0.000 0.205 180 K C -0.296 176.153 176.600 -0.251 0.000 1.045 180 K CA 1.085 56.757 56.287 -1.025 0.000 0.931 180 K CB -0.507 31.553 32.500 -0.735 0.000 0.727 180 K HN 0.378 nan 8.250 nan 0.000 0.458 184 I N 1.310 121.840 120.570 -0.066 0.000 2.433 184 I HA 0.633 4.803 4.170 0.000 0.000 0.292 184 I C 0.117 176.217 176.117 -0.027 0.000 1.001 184 I CA -0.745 60.537 61.300 -0.029 0.000 1.119 184 I CB 2.099 40.083 38.000 -0.027 0.000 1.289 184 I HN 0.723 nan 8.210 nan 0.000 0.438 185 R N 4.480 124.971 120.500 -0.015 0.000 2.740 185 R HA 0.584 4.924 4.340 0.000 0.000 0.273 185 R C -1.373 174.923 176.300 -0.007 0.000 0.998 185 R CA -1.004 55.089 56.100 -0.012 0.000 0.900 185 R CB 1.785 32.079 30.300 -0.009 0.000 1.223 185 R HN 0.574 nan 8.270 nan 0.000 0.466 186 Q N 2.034 121.831 119.800 -0.004 0.000 2.325 186 Q HA 0.265 4.605 4.340 0.000 0.000 0.262 186 Q C -0.845 175.163 176.000 0.013 0.000 0.968 186 Q CA -0.859 54.943 55.803 -0.002 0.000 0.877 186 Q CB 1.943 30.679 28.738 -0.004 0.000 1.253 186 Q HN 0.597 nan 8.270 nan 0.000 0.448 187 V N 5.678 125.604 119.914 0.020 0.000 2.106 187 V HA -0.091 4.029 4.120 0.000 0.000 0.235 187 V C 0.812 176.955 176.094 0.080 0.000 1.454 187 V CA 0.572 62.908 62.300 0.061 0.000 1.458 187 V CB -0.960 30.921 31.823 0.097 0.000 1.506 187 V HN 0.873 nan 8.190 nan 0.000 0.498 188 D N 2.100 122.534 120.400 0.057 0.000 2.357 188 D HA -0.190 4.450 4.640 0.000 0.000 0.216 188 D C 0.560 176.907 176.300 0.079 0.000 0.973 188 D CA 1.024 55.059 54.000 0.058 0.000 0.912 188 D CB -0.099 40.723 40.800 0.037 0.000 0.900 188 D HN 0.707 nan 8.370 nan 0.000 0.501 189 D N -1.015 119.446 120.400 0.101 0.000 2.434 189 D HA 0.115 4.755 4.640 0.000 0.000 0.275 189 D C -0.686 175.705 176.300 0.151 0.000 1.172 189 D CA -0.859 53.199 54.000 0.096 0.000 0.916 189 D CB -0.251 40.579 40.800 0.050 0.000 1.041 189 D HN 0.126 nan 8.370 nan 0.000 0.501 190 F N 0.773 120.731 119.950 0.014 0.000 2.798 190 F HA 0.127 4.654 4.527 0.000 0.000 0.328 190 F C 1.291 177.104 175.800 0.020 0.000 1.098 190 F CA -0.077 57.935 58.000 0.019 0.000 1.172 190 F CB 0.820 39.835 39.000 0.025 0.000 1.072 190 F HN -0.037 nan 8.300 nan 0.000 0.555 191 Q N 1.179 121.054 119.800 0.125 0.000 2.515 191 Q HA 0.358 4.698 4.340 0.000 0.000 0.212 191 Q C 0.388 176.375 176.000 -0.020 0.000 0.970 191 Q CA 0.772 56.615 55.803 0.067 0.000 0.941 191 Q CB 0.347 29.121 28.738 0.061 0.000 0.998 191 Q HN 0.273 nan 8.270 nan 0.000 0.518 192 A N -0.464 122.305 122.820 -0.085 0.000 2.297 192 A HA 0.087 4.407 4.320 0.000 0.000 0.230 192 A C -0.594 176.905 177.584 -0.142 0.000 2.091 192 A CA -0.592 51.380 52.037 -0.108 0.000 1.861 192 A CB -0.356 18.610 19.000 -0.056 0.000 0.755 192 A HN 0.165 nan 8.150 nan 0.000 0.905 193 Q N 0.000 119.642 119.800 -0.263 0.000 2.315 193 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 193 Q CA 0.000 55.656 55.803 -0.245 0.000 1.022 193 Q CB 0.000 28.566 28.738 -0.287 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481