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 1g65_1_J DATA FIRST_RESID -1 DATA SEQUENCE MXDIILGIRV QDSVILASSK AVTRGISVLK DSDDKTRQLS PHTLMSFAGE DATA SEQUENCE AGDTVQFAEY IQANIQLYSI REDYELSPQA VSSFVRQELA KRSRRPYQVN DATA SEQUENCE VLIGGYKNKP 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 0.000 176.332 176.300 0.054 0.000 1.140 -1 M CA 0.000 55.343 55.300 0.071 0.000 0.988 -1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 I N 1.123 121.596 120.570 -0.162 0.000 2.353 2 I HA 0.363 4.533 4.170 -0.000 0.000 0.293 2 I C -0.410 175.617 176.117 -0.151 0.000 0.992 2 I CA -0.582 60.583 61.300 -0.226 0.000 1.268 2 I CB 1.120 38.825 38.000 -0.492 0.000 1.387 2 I HN 0.156 nan 8.210 nan 0.000 0.478 3 I N 7.837 128.350 120.570 -0.095 0.000 2.531 3 I HA 0.436 4.606 4.170 -0.000 0.000 0.283 3 I C -0.500 175.607 176.117 -0.018 0.000 1.083 3 I CA -0.239 61.035 61.300 -0.043 0.000 1.071 3 I CB 1.394 39.411 38.000 0.029 0.000 1.210 3 I HN 0.426 nan 8.210 nan 0.000 0.450 4 L N 4.556 125.757 121.223 -0.036 0.000 2.333 4 L HA 0.987 5.327 4.340 -0.000 0.000 0.263 4 L C 0.190 177.069 176.870 0.015 0.000 1.014 4 L CA -0.642 54.192 54.840 -0.010 0.000 0.820 4 L CB 2.770 44.801 42.059 -0.047 0.000 1.352 4 L HN 0.650 nan 8.230 nan 0.000 0.421 5 G N 1.249 110.083 108.800 0.057 0.000 2.746 5 G HA2 0.662 4.622 3.960 -0.000 0.000 0.297 5 G HA3 0.662 4.622 3.960 -0.000 0.000 0.297 5 G C -2.256 172.698 174.900 0.090 0.000 1.426 5 G CA -0.332 44.802 45.100 0.058 0.000 0.989 5 G HN 0.426 nan 8.290 nan 0.000 0.520 6 I N 0.521 121.141 120.570 0.084 0.000 2.548 6 I HA 0.645 4.815 4.170 -0.000 0.000 0.287 6 I C -0.336 175.855 176.117 0.123 0.000 1.103 6 I CA -1.228 60.147 61.300 0.125 0.000 1.049 6 I CB 1.969 40.051 38.000 0.137 0.000 1.232 6 I HN 0.568 nan 8.210 nan 0.000 0.429 7 R N 7.639 128.209 120.500 0.116 0.000 2.202 7 R HA 0.704 5.044 4.340 -0.000 0.000 0.334 7 R C -0.575 175.873 176.300 0.247 0.000 1.036 7 R CA -0.480 55.693 56.100 0.121 0.000 0.878 7 R CB 0.944 31.264 30.300 0.034 0.000 1.067 7 R HN 0.669 nan 8.270 nan 0.000 0.457 8 V N 1.849 121.887 119.914 0.206 0.000 3.859 8 V HA 0.215 4.335 4.120 -0.000 0.000 0.277 8 V C 1.236 177.412 176.094 0.136 0.000 1.173 8 V CA -0.185 62.234 62.300 0.198 0.000 0.872 8 V CB 0.732 32.639 31.823 0.140 0.000 1.240 8 V HN 0.926 nan 8.190 nan 0.000 0.437 9 Q N -0.798 119.055 119.800 0.090 0.000 2.096 9 Q HA -0.085 4.255 4.340 -0.000 0.000 0.197 9 Q C 0.822 176.883 176.000 0.103 0.000 0.964 9 Q CA 1.826 57.672 55.803 0.072 0.000 0.838 9 Q CB 0.109 28.872 28.738 0.043 0.000 0.906 9 Q HN 0.894 nan 8.270 nan 0.000 0.444 10 D N 0.205 120.685 120.400 0.133 0.000 2.538 10 D HA 0.158 4.798 4.640 -0.000 0.000 0.231 10 D C -0.687 175.784 176.300 0.285 0.000 1.229 10 D CA 0.229 54.361 54.000 0.221 0.000 0.828 10 D CB 0.999 41.895 40.800 0.160 0.000 1.035 10 D HN 0.178 nan 8.370 nan 0.000 0.495 11 S N -1.824 114.012 115.700 0.226 0.000 2.643 11 S HA 0.504 4.974 4.470 -0.000 0.000 0.266 11 S C -1.289 173.407 174.600 0.159 0.000 1.130 11 S CA -0.830 57.500 58.200 0.216 0.000 0.817 11 S CB 1.803 65.079 63.200 0.127 0.000 1.107 11 S HN -0.191 nan 8.310 nan 0.000 0.471 12 V N 1.520 121.518 119.914 0.140 0.000 2.531 12 V HA 0.567 4.687 4.120 -0.000 0.000 0.301 12 V C -0.790 175.350 176.094 0.076 0.000 1.034 12 V CA -0.582 61.778 62.300 0.101 0.000 0.865 12 V CB 1.336 33.214 31.823 0.093 0.000 0.995 12 V HN 0.836 nan 8.190 nan 0.000 0.424 13 I N 5.717 126.325 120.570 0.062 0.000 2.362 13 I HA 0.491 4.661 4.170 -0.000 0.000 0.289 13 I C -0.713 175.409 176.117 0.007 0.000 0.994 13 I CA -0.476 60.841 61.300 0.028 0.000 1.158 13 I CB 1.654 39.669 38.000 0.024 0.000 1.315 13 I HN 0.310 nan 8.210 nan 0.000 0.451 14 L N 5.812 127.026 121.223 -0.015 0.000 2.322 14 L HA 0.777 5.117 4.340 -0.000 0.000 0.281 14 L C -0.042 176.776 176.870 -0.087 0.000 1.014 14 L CA -0.583 54.240 54.840 -0.027 0.000 0.815 14 L CB 1.879 43.935 42.059 -0.005 0.000 1.247 14 L HN 0.682 nan 8.230 nan 0.000 0.421 15 A N 2.343 125.097 122.820 -0.109 0.000 2.356 15 A HA 0.853 5.173 4.320 -0.000 0.000 0.310 15 A C -0.731 176.774 177.584 -0.132 0.000 1.075 15 A CA -0.424 51.509 52.037 -0.174 0.000 0.746 15 A CB 1.547 20.405 19.000 -0.235 0.000 1.221 15 A HN 0.606 nan 8.150 nan 0.000 0.443 16 S N 0.923 116.548 115.700 -0.125 0.000 2.575 16 S HA 0.562 5.032 4.470 -0.000 0.000 0.278 16 S C -0.089 174.470 174.600 -0.069 0.000 1.139 16 S CA -0.547 57.584 58.200 -0.115 0.000 0.954 16 S CB 1.656 64.771 63.200 -0.142 0.000 1.054 16 S HN 1.270 nan 8.310 nan 0.000 0.483 17 S N 2.051 117.719 115.700 -0.054 0.000 2.560 17 S HA 0.178 4.648 4.470 -0.000 0.000 0.284 17 S C 0.504 175.144 174.600 0.067 0.000 1.327 17 S CA -0.467 57.784 58.200 0.084 0.000 1.055 17 S CB 0.338 63.596 63.200 0.096 0.000 0.868 17 S HN 0.722 nan 8.310 nan 0.000 0.506 18 K N 0.862 121.329 120.400 0.112 0.000 2.444 18 K HA 0.219 4.539 4.320 -0.000 0.000 0.193 18 K C 0.567 177.199 176.600 0.054 0.000 1.024 18 K CA 0.260 56.581 56.287 0.057 0.000 1.077 18 K CB 0.115 32.645 32.500 0.050 0.000 0.833 18 K HN 0.722 nan 8.250 nan 0.000 0.517 19 A N 1.295 124.165 122.820 0.083 0.000 2.306 19 A HA 0.482 4.801 4.320 -0.000 0.000 0.314 19 A C -0.413 177.203 177.584 0.053 0.000 1.164 19 A CA -0.472 51.605 52.037 0.066 0.000 0.822 19 A CB 1.018 20.070 19.000 0.086 0.000 1.130 19 A HN -0.010 nan 8.150 nan 0.000 0.496 20 V N 2.715 122.654 119.914 0.042 0.000 2.409 20 V HA 0.480 4.600 4.120 -0.000 0.000 0.290 20 V C -0.168 175.949 176.094 0.038 0.000 1.017 20 V CA -0.265 62.059 62.300 0.040 0.000 0.841 20 V CB 1.600 33.446 31.823 0.038 0.000 1.003 20 V HN 0.993 nan 8.190 nan 0.000 0.426 21 T N 5.463 120.041 114.554 0.041 0.000 2.885 21 T HA 0.712 5.062 4.350 -0.000 0.000 0.285 21 T C -0.582 174.138 174.700 0.033 0.000 1.019 21 T CA -0.852 61.270 62.100 0.036 0.000 1.010 21 T CB 1.635 70.528 68.868 0.042 0.000 1.022 21 T HN 0.395 nan 8.240 nan 0.000 0.466 22 R N 1.480 121.997 120.500 0.028 0.000 2.518 22 R HA 0.609 4.949 4.340 -0.000 0.000 0.296 22 R C 0.727 177.041 176.300 0.022 0.000 1.080 22 R CA -0.134 55.982 56.100 0.026 0.000 0.922 22 R CB 0.966 31.281 30.300 0.024 0.000 1.184 22 R HN 1.032 nan 8.270 nan 0.000 0.445 23 G N 2.951 111.765 108.800 0.022 0.000 2.557 23 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.292 23 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.292 23 G C 0.687 175.599 174.900 0.019 0.000 1.162 23 G CA 0.337 45.449 45.100 0.019 0.000 0.964 23 G HN 0.558 nan 8.290 nan 0.000 0.541 24 I N 1.843 122.422 120.570 0.016 0.000 3.860 24 I HA 0.330 4.500 4.170 -0.000 0.000 0.319 24 I C 0.334 176.459 176.117 0.014 0.000 1.279 24 I CA 1.061 62.369 61.300 0.014 0.000 1.220 24 I CB -0.139 37.868 38.000 0.011 0.000 1.027 24 I HN 0.382 nan 8.210 nan 0.000 0.428 25 S N -0.033 115.676 115.700 0.015 0.000 2.542 25 S HA 0.449 4.919 4.470 -0.000 0.000 0.293 25 S C -0.474 174.136 174.600 0.017 0.000 1.089 25 S CA -0.600 57.608 58.200 0.014 0.000 0.961 25 S CB 2.366 65.573 63.200 0.012 0.000 1.062 25 S HN -0.138 nan 8.310 nan 0.000 0.483 26 V N 3.551 123.474 119.914 0.015 0.000 2.372 26 V HA 0.157 4.277 4.120 -0.000 0.000 0.261 26 V C 0.987 177.091 176.094 0.017 0.000 1.055 26 V CA -0.136 62.175 62.300 0.018 0.000 0.930 26 V CB 0.064 31.896 31.823 0.014 0.000 1.031 26 V HN 0.849 nan 8.190 nan 0.000 0.479 27 L N 3.467 124.703 121.223 0.021 0.000 2.217 27 L HA 0.153 4.493 4.340 -0.000 0.000 0.211 27 L C 1.099 177.980 176.870 0.019 0.000 1.107 27 L CA 1.175 56.027 54.840 0.020 0.000 0.783 27 L CB -0.081 41.992 42.059 0.023 0.000 0.919 27 L HN 0.536 nan 8.230 nan 0.000 0.442 28 K N -0.229 120.184 120.400 0.021 0.000 2.562 28 K HA 0.126 4.446 4.320 -0.000 0.000 0.267 28 K C -1.379 175.233 176.600 0.020 0.000 0.938 28 K CA -0.395 55.904 56.287 0.020 0.000 0.840 28 K CB 1.687 34.202 32.500 0.024 0.000 1.390 28 K HN -0.104 nan 8.250 nan 0.000 0.428 29 D N 0.404 120.813 120.400 0.016 0.000 2.538 29 D HA 0.061 4.701 4.640 -0.000 0.000 0.231 29 D C -0.060 176.251 176.300 0.017 0.000 1.229 29 D CA -0.186 53.822 54.000 0.014 0.000 0.828 29 D CB 0.482 41.283 40.800 0.002 0.000 1.035 29 D HN 0.326 nan 8.370 nan 0.000 0.495 30 S N -1.412 114.299 115.700 0.019 0.000 3.082 30 S HA 0.148 4.618 4.470 -0.000 0.000 0.253 30 S C -0.189 174.421 174.600 0.017 0.000 0.961 30 S CA -0.778 57.433 58.200 0.018 0.000 1.129 30 S CB 0.097 63.306 63.200 0.016 0.000 1.083 30 S HN -0.014 nan 8.310 nan 0.000 0.605 31 D N 2.514 122.924 120.400 0.016 0.000 2.399 31 D HA 0.275 4.915 4.640 -0.000 0.000 0.241 31 D C -0.770 175.523 176.300 -0.012 0.000 1.133 31 D CA 0.720 54.727 54.000 0.010 0.000 0.890 31 D CB 0.723 41.530 40.800 0.011 0.000 1.201 31 D HN 0.144 nan 8.370 nan 0.000 0.432 32 D N 2.355 122.748 120.400 -0.012 0.000 2.441 32 D HA 0.164 4.804 4.640 -0.000 0.000 0.231 32 D C -0.619 175.614 176.300 -0.112 0.000 1.073 32 D CA -0.484 53.491 54.000 -0.041 0.000 0.850 32 D CB 0.590 41.390 40.800 0.000 0.000 1.062 32 D HN 0.248 nan 8.370 nan 0.000 0.524 33 K N 2.049 122.279 120.400 -0.283 0.000 3.165 33 K HA 0.220 4.540 4.320 -0.000 0.000 0.259 33 K C -0.152 175.907 176.600 -0.903 0.000 1.282 33 K CA -0.056 55.758 56.287 -0.788 0.000 1.259 33 K CB 0.677 32.777 32.500 -0.666 0.000 1.546 33 K HN 0.144 nan 8.250 nan 0.000 0.384 34 T N 0.123 114.505 114.554 -0.287 0.000 2.894 34 T HA 0.451 4.801 4.350 -0.000 0.000 0.309 34 T C -1.465 173.412 174.700 0.296 0.000 1.208 34 T CA -0.867 61.269 62.100 0.059 0.000 1.016 34 T CB 1.329 70.192 68.868 -0.008 0.000 1.192 34 T HN 0.076 nan 8.240 nan 0.000 0.491 35 R N 2.104 122.774 120.500 0.283 0.000 2.604 35 R HA 0.317 4.657 4.340 -0.000 0.000 0.281 35 R C -0.974 175.386 176.300 0.099 0.000 1.020 35 R CA -0.757 55.443 56.100 0.167 0.000 0.899 35 R CB 2.004 32.373 30.300 0.116 0.000 1.205 35 R HN 0.670 nan 8.270 nan 0.000 0.450 36 Q N 3.534 123.367 119.800 0.056 0.000 2.314 36 Q HA 0.205 4.545 4.340 -0.000 0.000 0.257 36 Q C 0.464 176.474 176.000 0.017 0.000 0.975 36 Q CA -0.074 55.749 55.803 0.034 0.000 0.933 36 Q CB 0.853 29.600 28.738 0.015 0.000 1.195 36 Q HN 0.612 nan 8.270 nan 0.000 0.426 37 L N 2.173 123.407 121.223 0.018 0.000 2.162 37 L HA 0.056 4.396 4.340 -0.000 0.000 0.205 37 L C 0.764 177.624 176.870 -0.017 0.000 1.086 37 L CA 0.507 55.342 54.840 -0.008 0.000 0.778 37 L CB -0.048 42.010 42.059 -0.003 0.000 0.928 37 L HN 0.656 nan 8.230 nan 0.000 0.446 38 S N -3.195 112.508 115.700 0.005 0.000 2.567 38 S HA 0.326 4.796 4.470 -0.000 0.000 0.270 38 S C -2.436 172.183 174.600 0.033 0.000 1.152 38 S CA -1.076 57.133 58.200 0.015 0.000 0.835 38 S CB 1.440 64.644 63.200 0.007 0.000 1.115 38 S HN -0.222 nan 8.310 nan 0.000 0.459 39 P HA -0.136 nan 4.420 nan 0.000 0.224 39 P C 0.073 177.251 177.300 -0.204 0.000 1.138 39 P CA 1.613 64.685 63.100 -0.046 0.000 0.780 39 P CB -0.399 31.302 31.700 0.003 0.000 0.755 40 H N -3.139 115.946 119.070 0.024 0.000 3.007 40 H HA 0.298 4.854 4.556 -0.000 0.000 0.251 40 H C -0.378 174.992 175.328 0.070 0.000 1.188 40 H CA -0.018 56.066 56.048 0.060 0.000 1.017 40 H CB 0.607 30.422 29.762 0.089 0.000 1.805 40 H HN -0.127 nan 8.280 nan 0.000 0.659 41 T N 1.518 116.145 114.554 0.121 0.000 3.031 41 T HA 0.390 4.740 4.350 -0.000 0.000 0.305 41 T C -1.434 173.309 174.700 0.072 0.000 0.985 41 T CA -0.506 61.653 62.100 0.098 0.000 1.008 41 T CB 1.556 70.468 68.868 0.073 0.000 1.005 41 T HN 0.024 nan 8.240 nan 0.000 0.444 42 L N 3.981 125.255 121.223 0.084 0.000 2.362 42 L HA 0.863 5.203 4.340 -0.000 0.000 0.271 42 L C -0.965 175.969 176.870 0.107 0.000 1.002 42 L CA -0.806 54.082 54.840 0.080 0.000 0.818 42 L CB 1.843 43.940 42.059 0.064 0.000 1.298 42 L HN 0.773 nan 8.230 nan 0.000 0.420 43 M N 3.790 123.468 119.600 0.130 0.000 2.263 43 M HA 0.613 5.093 4.480 -0.000 0.000 0.295 43 M C -1.121 175.320 176.300 0.235 0.000 1.028 43 M CA -0.282 55.124 55.300 0.177 0.000 0.921 43 M CB 1.797 34.504 32.600 0.178 0.000 1.601 43 M HN 0.759 nan 8.290 nan 0.000 0.440 44 S N 4.084 119.895 115.700 0.185 0.000 2.608 44 S HA 0.883 5.353 4.470 -0.000 0.000 0.291 44 S C -0.753 173.958 174.600 0.186 0.000 1.146 44 S CA -0.668 57.581 58.200 0.083 0.000 1.043 44 S CB 1.056 64.254 63.200 -0.003 0.000 1.037 44 S HN 0.652 nan 8.310 nan 0.000 0.520 45 F N -1.624 118.342 119.950 0.027 0.000 2.626 45 F HA 0.965 5.492 4.527 -0.000 0.000 0.311 45 F C -0.644 175.139 175.800 -0.030 0.000 1.088 45 F CA -1.303 56.696 58.000 -0.002 0.000 0.949 45 F CB 1.310 40.334 39.000 0.040 0.000 1.322 45 F HN 0.905 nan 8.300 nan 0.000 0.461 46 A N 1.030 123.912 122.820 0.103 0.000 2.566 46 A HA 0.938 5.257 4.320 -0.000 0.000 0.297 46 A C -0.438 177.140 177.584 -0.010 0.000 1.059 46 A CA -0.068 51.982 52.037 0.020 0.000 0.691 46 A CB 1.180 20.153 19.000 -0.044 0.000 1.282 46 A HN 2.245 nan 8.150 nan 0.000 0.401 47 G N 0.291 109.090 108.800 -0.001 0.000 2.455 47 G HA2 0.467 4.426 3.960 -0.000 0.000 0.223 47 G HA3 0.467 4.426 3.960 -0.000 0.000 0.223 47 G C -0.841 174.042 174.900 -0.029 0.000 1.226 47 G CA 0.032 45.099 45.100 -0.056 0.000 0.948 47 G HN 1.123 nan 8.290 nan 0.000 0.478 48 E N 0.913 121.087 120.200 -0.043 0.000 2.392 48 E HA 0.550 4.900 4.350 -0.000 0.000 0.264 48 E C 1.537 178.151 176.600 0.024 0.000 1.024 48 E CA 1.086 57.476 56.400 -0.017 0.000 0.903 48 E CB 1.090 30.773 29.700 -0.028 0.000 0.963 48 E HN 1.321 nan 8.360 nan 0.000 0.432 49 A N 4.129 126.965 122.820 0.027 0.000 1.906 49 A HA -0.338 3.982 4.320 -0.000 0.000 0.236 49 A C 1.945 179.563 177.584 0.057 0.000 1.793 49 A CA 2.927 54.990 52.037 0.043 0.000 0.813 49 A CB -1.850 17.170 19.000 0.033 0.000 0.841 49 A HN 0.819 nan 8.150 nan 0.000 0.491 50 G N -1.848 106.984 108.800 0.053 0.000 2.408 50 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.213 50 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.213 50 G C 1.028 175.969 174.900 0.068 0.000 1.177 50 G CA 1.209 46.345 45.100 0.060 0.000 0.802 50 G HN 0.491 nan 8.290 nan 0.000 0.533 51 D N 0.447 120.902 120.400 0.091 0.000 2.170 51 D HA -0.153 4.487 4.640 -0.000 0.000 0.193 51 D C 2.470 178.782 176.300 0.021 0.000 1.004 51 D CA 1.570 55.649 54.000 0.132 0.000 0.860 51 D CB -0.706 40.190 40.800 0.160 0.000 0.931 51 D HN 0.214 nan 8.370 nan 0.000 0.448 52 T N -0.124 114.448 114.554 0.031 0.000 2.544 52 T HA -0.175 4.175 4.350 -0.000 0.000 0.264 52 T C 2.092 176.660 174.700 -0.220 0.000 1.096 52 T CA 1.812 63.929 62.100 0.029 0.000 1.181 52 T CB -0.497 68.501 68.868 0.216 0.000 0.864 52 T HN -0.044 nan 8.240 nan 0.000 0.415 53 V N 1.592 121.435 119.914 -0.118 0.000 2.358 53 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 53 V C 2.819 178.781 176.094 -0.220 0.000 1.047 53 V CA 1.521 63.682 62.300 -0.230 0.000 1.035 53 V CB -0.617 31.211 31.823 0.008 0.000 0.658 53 V HN 0.451 nan 8.190 nan 0.000 0.452 54 Q N -0.828 118.911 119.800 -0.100 0.000 2.077 54 Q HA -0.261 4.079 4.340 -0.000 0.000 0.206 54 Q C 2.139 178.035 176.000 -0.173 0.000 0.989 54 Q CA 2.345 58.109 55.803 -0.065 0.000 0.853 54 Q CB -0.536 28.228 28.738 0.042 0.000 0.907 54 Q HN 0.705 nan 8.270 nan 0.000 0.418 55 F N 0.776 120.424 119.950 -0.503 0.000 2.084 55 F HA -0.161 4.366 4.527 -0.000 0.000 0.296 55 F C 2.233 177.811 175.800 -0.370 0.000 1.111 55 F CA 1.405 58.984 58.000 -0.700 0.000 1.224 55 F CB -0.272 38.202 39.000 -0.877 0.000 0.991 55 F HN 0.055 nan 8.300 nan 0.000 0.471 56 A N 0.393 122.945 122.820 -0.447 0.000 1.873 56 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 56 A C 2.107 179.485 177.584 -0.343 0.000 1.193 56 A CA 2.130 53.858 52.037 -0.515 0.000 0.629 56 A CB -1.117 17.327 19.000 -0.928 0.000 0.826 56 A HN 0.581 nan 8.150 nan 0.000 0.447 57 E N -1.833 118.217 120.200 -0.250 0.000 2.118 57 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 57 E C 1.874 178.416 176.600 -0.097 0.000 0.992 57 E CA 1.526 57.849 56.400 -0.129 0.000 0.804 57 E CB -0.328 29.330 29.700 -0.071 0.000 0.741 57 E HN 0.813 nan 8.360 nan 0.000 0.458 58 Y N 1.474 121.628 120.300 -0.243 0.000 2.114 58 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 58 Y C 2.082 177.858 175.900 -0.208 0.000 1.143 58 Y CA 1.387 59.369 58.100 -0.197 0.000 1.135 58 Y CB -0.138 38.196 38.460 -0.211 0.000 0.980 58 Y HN -0.053 nan 8.280 nan 0.000 0.499 59 I N 1.068 121.450 120.570 -0.312 0.000 2.264 59 I HA -0.332 3.838 4.170 -0.000 0.000 0.248 59 I C 2.445 178.440 176.117 -0.204 0.000 1.111 59 I CA 1.672 62.807 61.300 -0.275 0.000 1.382 59 I CB -1.517 36.264 38.000 -0.364 0.000 1.060 59 I HN 0.496 nan 8.210 nan 0.000 0.418 60 Q N 0.813 120.500 119.800 -0.189 0.000 1.967 60 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 60 Q C 2.397 178.312 176.000 -0.142 0.000 0.985 60 Q CA 2.411 58.137 55.803 -0.129 0.000 0.839 60 Q CB -0.086 28.596 28.738 -0.092 0.000 0.906 60 Q HN 0.450 nan 8.270 nan 0.000 0.423 61 A N 1.005 123.732 122.820 -0.155 0.000 1.881 61 A HA -0.358 3.962 4.320 -0.000 0.000 0.219 61 A C 1.779 179.254 177.584 -0.182 0.000 1.215 61 A CA 2.384 54.332 52.037 -0.149 0.000 0.648 61 A CB -1.370 17.538 19.000 -0.153 0.000 0.832 61 A HN 0.628 nan 8.150 nan 0.000 0.455 62 N N -0.361 118.172 118.700 -0.277 0.000 2.104 62 N HA -0.127 4.613 4.740 -0.000 0.000 0.190 62 N C 1.481 176.820 175.510 -0.286 0.000 1.024 62 N CA 1.759 54.635 53.050 -0.289 0.000 0.853 62 N CB -0.229 38.060 38.487 -0.329 0.000 1.008 62 N HN 0.448 nan 8.380 nan 0.000 0.424 63 I N 0.901 121.306 120.570 -0.275 0.000 2.353 63 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 63 I C 2.015 178.066 176.117 -0.110 0.000 1.119 63 I CA 1.161 62.312 61.300 -0.247 0.000 1.417 63 I CB -1.156 36.721 38.000 -0.206 0.000 1.078 63 I HN 0.288 nan 8.210 nan 0.000 0.421 64 Q N 0.139 119.885 119.800 -0.090 0.000 2.084 64 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 64 Q C 2.308 178.293 176.000 -0.025 0.000 0.978 64 Q CA 1.303 57.079 55.803 -0.045 0.000 0.844 64 Q CB -0.208 28.501 28.738 -0.047 0.000 0.898 64 Q HN 0.323 nan 8.270 nan 0.000 0.426 65 L N -0.245 120.951 121.223 -0.046 0.000 2.012 65 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 65 L C 2.122 178.989 176.870 -0.006 0.000 1.073 65 L CA 1.822 56.640 54.840 -0.036 0.000 0.748 65 L CB -0.699 41.325 42.059 -0.059 0.000 0.891 65 L HN 0.233 nan 8.230 nan 0.000 0.431 66 Y N -0.301 119.916 120.300 -0.138 0.000 2.097 66 Y HA -0.312 4.238 4.550 -0.000 0.000 0.282 66 Y C 2.668 178.527 175.900 -0.067 0.000 1.152 66 Y CA 2.091 60.119 58.100 -0.120 0.000 1.136 66 Y CB -0.322 38.027 38.460 -0.185 0.000 0.975 66 Y HN 0.267 nan 8.280 nan 0.000 0.498 67 S N 0.740 116.584 115.700 0.239 0.000 2.372 67 S HA -0.279 4.191 4.470 -0.000 0.000 0.227 67 S C 1.968 176.611 174.600 0.071 0.000 1.044 67 S CA 1.878 60.178 58.200 0.166 0.000 1.050 67 S CB -0.590 62.658 63.200 0.080 0.000 0.901 67 S HN 0.487 nan 8.310 nan 0.000 0.447 68 I N 0.821 121.403 120.570 0.020 0.000 2.133 68 I HA -0.169 4.001 4.170 -0.000 0.000 0.238 68 I C 2.786 178.874 176.117 -0.048 0.000 1.074 68 I CA 1.159 62.453 61.300 -0.010 0.000 1.342 68 I CB -0.340 37.650 38.000 -0.017 0.000 1.053 68 I HN 0.231 nan 8.210 nan 0.000 0.404 69 R N 0.725 121.167 120.500 -0.097 0.000 2.154 69 R HA -0.245 4.095 4.340 -0.000 0.000 0.248 69 R C 1.333 177.529 176.300 -0.172 0.000 1.155 69 R CA 1.831 57.843 56.100 -0.146 0.000 0.979 69 R CB 0.043 30.217 30.300 -0.210 0.000 0.869 69 R HN 0.274 nan 8.270 nan 0.000 0.452 70 E N -0.360 119.726 120.200 -0.190 0.000 2.526 70 E HA 0.015 4.365 4.350 -0.000 0.000 0.208 70 E C -0.741 175.859 176.600 0.001 0.000 0.997 70 E CA 0.204 56.521 56.400 -0.139 0.000 0.961 70 E CB 0.475 30.031 29.700 -0.239 0.000 1.030 70 E HN 0.273 nan 8.360 nan 0.000 0.483 71 D N 0.190 120.606 120.400 0.027 0.000 2.704 71 D HA -0.281 4.359 4.640 -0.000 0.000 0.232 71 D C -1.232 175.178 176.300 0.184 0.000 1.183 71 D CA 0.699 54.742 54.000 0.071 0.000 0.647 71 D CB -0.671 40.146 40.800 0.028 0.000 1.013 71 D HN 0.164 nan 8.370 nan 0.000 0.415 72 Y N -0.235 120.090 120.300 0.041 0.000 2.656 72 Y HA 0.426 4.976 4.550 -0.000 0.000 0.334 72 Y C -1.411 174.548 175.900 0.099 0.000 1.179 72 Y CA -1.478 56.661 58.100 0.066 0.000 1.050 72 Y CB 1.399 39.907 38.460 0.080 0.000 1.308 72 Y HN 0.048 nan 8.280 nan 0.000 0.456 73 E N 4.475 124.494 120.200 -0.301 0.000 2.114 73 E HA 0.426 4.776 4.350 -0.000 0.000 0.266 73 E C -1.171 175.133 176.600 -0.492 0.000 0.896 73 E CA -0.512 55.716 56.400 -0.287 0.000 0.750 73 E CB 0.778 30.369 29.700 -0.181 0.000 1.121 73 E HN 0.730 nan 8.360 nan 0.000 0.413 74 L N 3.293 124.320 121.223 -0.327 0.000 2.506 74 L HA -0.006 4.334 4.340 -0.000 0.000 0.281 74 L C 0.732 177.446 176.870 -0.260 0.000 1.228 74 L CA 0.170 54.806 54.840 -0.340 0.000 0.850 74 L CB 0.543 42.343 42.059 -0.432 0.000 1.110 74 L HN 0.669 nan 8.230 nan 0.000 0.496 75 S N 2.213 117.789 115.700 -0.206 0.000 2.593 75 S HA 0.176 4.646 4.470 -0.000 0.000 0.269 75 S C -1.865 172.681 174.600 -0.090 0.000 1.334 75 S CA -1.154 56.968 58.200 -0.131 0.000 1.015 75 S CB 1.037 64.186 63.200 -0.085 0.000 0.912 75 S HN 0.418 nan 8.310 nan 0.000 0.541 76 P HA -0.170 nan 4.420 nan 0.000 0.215 76 P C 1.876 179.148 177.300 -0.047 0.000 1.157 76 P CA 1.029 64.153 63.100 0.039 0.000 0.874 76 P CB -0.025 31.766 31.700 0.152 0.000 0.790 77 Q N -0.272 119.507 119.800 -0.035 0.000 2.152 77 Q HA -0.228 4.112 4.340 -0.000 0.000 0.206 77 Q C 1.946 177.814 176.000 -0.220 0.000 0.985 77 Q CA 2.332 58.011 55.803 -0.205 0.000 0.863 77 Q CB -0.818 27.900 28.738 -0.033 0.000 0.904 77 Q HN 0.137 nan 8.270 nan 0.000 0.422 78 A N -0.428 122.308 122.820 -0.141 0.000 1.872 78 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 78 A C 2.368 179.881 177.584 -0.117 0.000 1.187 78 A CA 1.468 53.425 52.037 -0.132 0.000 0.614 78 A CB -0.716 18.187 19.000 -0.161 0.000 0.826 78 A HN 0.237 nan 8.150 nan 0.000 0.442 79 V N 1.227 121.065 119.914 -0.126 0.000 2.287 79 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 79 V C 3.058 179.158 176.094 0.011 0.000 1.053 79 V CA 2.500 64.766 62.300 -0.056 0.000 1.027 79 V CB -1.173 30.618 31.823 -0.054 0.000 0.646 79 V HN 0.830 nan 8.190 nan 0.000 0.447 80 S N 0.400 116.024 115.700 -0.126 0.000 2.353 80 S HA -0.251 4.219 4.470 -0.000 0.000 0.222 80 S C 2.076 176.606 174.600 -0.117 0.000 1.035 80 S CA 1.959 60.054 58.200 -0.175 0.000 1.025 80 S CB -0.875 61.995 63.200 -0.549 0.000 0.902 80 S HN 0.528 nan 8.310 nan 0.000 0.440 81 S N 1.502 117.114 115.700 -0.147 0.000 2.387 81 S HA -0.085 4.385 4.470 -0.000 0.000 0.230 81 S C 1.385 175.977 174.600 -0.014 0.000 1.035 81 S CA 1.566 59.719 58.200 -0.078 0.000 1.014 81 S CB -0.788 62.373 63.200 -0.065 0.000 0.836 81 S HN 0.630 nan 8.310 nan 0.000 0.466 82 F N 2.362 122.260 119.950 -0.087 0.000 2.075 82 F HA -0.148 4.379 4.527 -0.000 0.000 0.297 82 F C 2.182 177.983 175.800 0.002 0.000 1.113 82 F CA 1.195 59.163 58.000 -0.053 0.000 1.218 82 F CB -0.466 38.476 39.000 -0.097 0.000 0.984 82 F HN -0.042 nan 8.300 nan 0.000 0.472 83 V N 1.434 121.304 119.914 -0.073 0.000 2.287 83 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 83 V C 2.620 178.705 176.094 -0.016 0.000 1.053 83 V CA 2.371 64.649 62.300 -0.036 0.000 1.027 83 V CB -0.872 31.025 31.823 0.123 0.000 0.646 83 V HN 0.368 nan 8.190 nan 0.000 0.447 84 R N -0.264 120.219 120.500 -0.028 0.000 2.096 84 R HA -0.280 4.060 4.340 -0.000 0.000 0.240 84 R C 2.443 178.710 176.300 -0.055 0.000 1.139 84 R CA 2.418 58.501 56.100 -0.028 0.000 0.952 84 R CB -0.334 29.943 30.300 -0.037 0.000 0.854 84 R HN 0.640 nan 8.270 nan 0.000 0.436 85 Q N -0.225 119.513 119.800 -0.104 0.000 2.170 85 Q HA -0.157 4.183 4.340 -0.000 0.000 0.203 85 Q C 1.593 177.529 176.000 -0.106 0.000 0.976 85 Q CA 1.349 57.089 55.803 -0.105 0.000 0.858 85 Q CB 0.182 28.851 28.738 -0.116 0.000 0.907 85 Q HN 0.319 nan 8.270 nan 0.000 0.433 86 E N 0.298 120.401 120.200 -0.161 0.000 2.150 86 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 86 E C 2.017 178.684 176.600 0.112 0.000 0.985 86 E CA 0.723 57.110 56.400 -0.022 0.000 0.814 86 E CB -0.023 29.679 29.700 0.004 0.000 0.752 86 E HN 0.431 nan 8.360 nan 0.000 0.466 87 L N 0.192 121.462 121.223 0.077 0.000 2.049 87 L HA -0.030 4.310 4.340 -0.000 0.000 0.203 87 L C 2.480 179.333 176.870 -0.029 0.000 1.074 87 L CA 0.966 55.811 54.840 0.009 0.000 0.749 87 L CB -0.491 41.524 42.059 -0.074 0.000 0.907 87 L HN 0.019 nan 8.230 nan 0.000 0.439 88 A N -0.215 122.579 122.820 -0.043 0.000 2.084 88 A HA -0.171 4.149 4.320 -0.000 0.000 0.221 88 A C 1.227 178.784 177.584 -0.046 0.000 1.161 88 A CA 1.185 53.188 52.037 -0.057 0.000 0.653 88 A CB -0.477 18.491 19.000 -0.052 0.000 0.802 88 A HN 0.278 nan 8.150 nan 0.000 0.457 89 K N 0.481 120.864 120.400 -0.028 0.000 2.150 89 K HA 0.266 4.586 4.320 -0.000 0.000 0.261 89 K C -0.276 176.306 176.600 -0.030 0.000 1.127 89 K CA -0.384 55.888 56.287 -0.024 0.000 0.989 89 K CB 0.128 32.621 32.500 -0.011 0.000 1.475 89 K HN 0.371 nan 8.250 nan 0.000 0.391 90 R N -0.654 119.813 120.500 -0.055 0.000 3.875 90 R HA -0.183 4.157 4.340 -0.000 0.000 0.321 90 R C 0.347 176.619 176.300 -0.047 0.000 1.196 90 R CA 0.979 57.052 56.100 -0.046 0.000 0.868 90 R CB -2.524 27.752 30.300 -0.040 0.000 1.333 90 R HN 0.705 nan 8.270 nan 0.000 0.522 91 S N -0.653 115.010 115.700 -0.060 0.000 2.690 91 S HA 0.394 4.864 4.470 -0.000 0.000 0.285 91 S C 1.185 175.744 174.600 -0.068 0.000 1.135 91 S CA -0.521 57.636 58.200 -0.072 0.000 1.020 91 S CB 2.238 65.372 63.200 -0.109 0.000 1.159 91 S HN 0.358 nan 8.310 nan 0.000 0.534 92 R N 0.219 120.674 120.500 -0.075 0.000 2.066 92 R HA 0.107 4.447 4.340 -0.000 0.000 0.232 92 R C 0.777 177.035 176.300 -0.070 0.000 1.131 92 R CA 0.941 57.004 56.100 -0.063 0.000 0.955 92 R CB -0.013 30.251 30.300 -0.060 0.000 0.851 92 R HN 0.687 nan 8.270 nan 0.000 0.432 93 R N 1.120 121.557 120.500 -0.105 0.000 2.513 93 R HA 0.328 4.668 4.340 -0.000 0.000 0.283 93 R C -2.574 173.628 176.300 -0.164 0.000 1.535 93 R CA -1.984 54.051 56.100 -0.109 0.000 1.315 93 R CB 1.526 31.761 30.300 -0.108 0.000 1.163 93 R HN 0.095 nan 8.270 nan 0.000 0.573 94 P HA -0.102 nan 4.420 nan 0.000 0.267 94 P C -1.039 176.213 177.300 -0.081 0.000 1.201 94 P CA 0.161 63.206 63.100 -0.092 0.000 0.775 94 P CB 0.370 32.081 31.700 0.017 0.000 0.854 95 Y N 1.186 121.453 120.300 -0.056 0.000 2.359 95 Y HA 0.112 4.662 4.550 -0.000 0.000 0.334 95 Y C 1.172 177.013 175.900 -0.098 0.000 1.058 95 Y CA 0.419 58.455 58.100 -0.106 0.000 1.244 95 Y CB 0.326 38.657 38.460 -0.215 0.000 1.187 95 Y HN 0.303 nan 8.280 nan 0.000 0.510 96 Q N 3.507 123.351 119.800 0.074 0.000 2.963 96 Q HA 0.415 4.755 4.340 -0.000 0.000 0.262 96 Q C -1.133 174.794 176.000 -0.121 0.000 1.318 96 Q CA -0.291 55.472 55.803 -0.067 0.000 1.089 96 Q CB 0.455 29.105 28.738 -0.146 0.000 1.424 96 Q HN 0.352 nan 8.270 nan 0.000 0.560 97 V N 0.903 120.733 119.914 -0.141 0.000 2.962 97 V HA 0.471 4.591 4.120 -0.000 0.000 0.313 97 V C -0.393 175.577 176.094 -0.208 0.000 1.099 97 V CA -1.070 61.111 62.300 -0.198 0.000 0.971 97 V CB 2.467 34.087 31.823 -0.339 0.000 1.028 97 V HN 0.520 nan 8.190 nan 0.000 0.430 98 N N 1.362 119.925 118.700 -0.228 0.000 2.238 98 N HA 0.791 5.531 4.740 -0.000 0.000 0.302 98 N C -1.095 174.196 175.510 -0.365 0.000 1.072 98 N CA -0.278 52.511 53.050 -0.436 0.000 0.792 98 N CB 2.790 40.797 38.487 -0.800 0.000 1.425 98 N HN 0.688 nan 8.380 nan 0.000 0.478 99 V N -1.000 118.765 119.914 -0.248 0.000 3.078 99 V HA 0.676 4.796 4.120 -0.000 0.000 0.311 99 V C -1.034 175.174 176.094 0.189 0.000 1.138 99 V CA -0.869 61.459 62.300 0.046 0.000 1.007 99 V CB 2.386 34.322 31.823 0.189 0.000 1.045 99 V HN 0.441 nan 8.190 nan 0.000 0.432 100 L N 3.082 124.436 121.223 0.217 0.000 2.362 100 L HA 0.651 4.991 4.340 -0.000 0.000 0.275 100 L C -1.011 175.975 176.870 0.193 0.000 0.998 100 L CA -0.536 54.439 54.840 0.225 0.000 0.820 100 L CB 2.084 44.257 42.059 0.189 0.000 1.270 100 L HN 0.619 nan 8.230 nan 0.000 0.415 101 I N 2.189 122.884 120.570 0.209 0.000 2.418 101 I HA 0.472 4.642 4.170 -0.000 0.000 0.287 101 I C 0.179 176.415 176.117 0.198 0.000 1.008 101 I CA -0.398 61.024 61.300 0.204 0.000 1.104 101 I CB 2.057 40.186 38.000 0.215 0.000 1.264 101 I HN 0.617 nan 8.210 nan 0.000 0.438 102 G N 3.937 112.826 108.800 0.149 0.000 2.557 102 G HA2 0.712 4.672 3.960 -0.000 0.000 0.310 102 G HA3 0.712 4.672 3.960 -0.000 0.000 0.310 102 G C -0.674 174.307 174.900 0.135 0.000 1.328 102 G CA -0.577 44.596 45.100 0.122 0.000 0.945 102 G HN 0.779 nan 8.290 nan 0.000 0.494 103 G N 0.061 108.949 108.800 0.147 0.000 2.660 103 G HA2 0.552 4.511 3.960 -0.000 0.000 0.294 103 G HA3 0.552 4.511 3.960 -0.000 0.000 0.294 103 G C -2.030 172.978 174.900 0.180 0.000 1.369 103 G CA -0.765 44.437 45.100 0.169 0.000 0.912 103 G HN 0.565 nan 8.290 nan 0.000 0.479 104 Y N 0.475 120.846 120.300 0.118 0.000 2.420 104 Y HA 0.435 4.985 4.550 -0.000 0.000 0.334 104 Y C 1.495 177.425 175.900 0.050 0.000 1.094 104 Y CA -0.066 58.095 58.100 0.102 0.000 1.126 104 Y CB 1.672 40.230 38.460 0.163 0.000 1.217 104 Y HN 0.804 nan 8.280 nan 0.000 0.462 105 K N 1.679 122.053 120.400 -0.045 0.000 3.557 105 K HA -0.482 3.838 4.320 -0.000 0.000 0.292 105 K C 0.019 176.576 176.600 -0.071 0.000 1.167 105 K CA 1.500 57.755 56.287 -0.053 0.000 1.048 105 K CB -0.856 31.602 32.500 -0.069 0.000 1.368 105 K HN 0.936 nan 8.250 nan 0.000 0.425 106 N N 0.590 119.234 118.700 -0.092 0.000 2.738 106 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 106 N C -1.169 174.187 175.510 -0.257 0.000 1.047 106 N CA 1.455 54.466 53.050 -0.066 0.000 0.707 106 N CB -0.366 38.165 38.487 0.072 0.000 0.937 106 N HN 0.379 nan 8.380 nan 0.000 0.545 107 K N 0.211 120.291 120.400 -0.533 0.000 2.501 107 K HA 0.411 4.731 4.320 -0.000 0.000 0.252 107 K C -2.599 173.619 176.600 -0.638 0.000 0.934 107 K CA -1.384 54.623 56.287 -0.465 0.000 0.797 107 K CB 3.020 35.394 32.500 -0.211 0.000 1.270 107 K HN -0.097 nan 8.250 nan 0.000 0.431 108 P HA 0.199 nan 4.420 nan 0.000 0.278 108 P C -1.205 176.020 177.300 -0.125 0.000 1.238 108 P CA -0.235 62.749 63.100 -0.193 0.000 0.794 108 P CB 1.202 32.936 31.700 0.057 0.000 0.955 109 E N 0.690 120.843 120.200 -0.079 0.000 2.356 109 E HA 0.567 4.917 4.350 -0.000 0.000 0.275 109 E C -1.371 175.137 176.600 -0.153 0.000 0.904 109 E CA -0.888 55.415 56.400 -0.161 0.000 0.757 109 E CB 2.126 31.750 29.700 -0.127 0.000 1.232 109 E HN 0.232 nan 8.360 nan 0.000 0.442 110 L N 2.375 123.397 121.223 -0.336 0.000 2.436 110 L HA 0.525 4.865 4.340 -0.000 0.000 0.268 110 L C -2.104 174.517 176.870 -0.415 0.000 0.974 110 L CA -0.421 54.295 54.840 -0.208 0.000 0.826 110 L CB 1.129 43.118 42.059 -0.116 0.000 1.291 110 L HN 0.492 nan 8.230 nan 0.000 0.406 111 Y N 2.714 123.025 120.300 0.017 0.000 2.477 111 Y HA 0.603 5.153 4.550 -0.000 0.000 0.347 111 Y C -0.395 175.535 175.900 0.050 0.000 0.981 111 Y CA -0.466 57.644 58.100 0.016 0.000 1.033 111 Y CB 2.140 40.617 38.460 0.027 0.000 1.245 111 Y HN 0.572 nan 8.280 nan 0.000 0.455 112 Q N 3.459 123.370 119.800 0.185 0.000 2.333 112 Q HA 0.779 5.119 4.340 -0.000 0.000 0.267 112 Q C -1.719 174.406 176.000 0.208 0.000 1.012 112 Q CA -0.579 55.335 55.803 0.186 0.000 0.824 112 Q CB 1.402 30.153 28.738 0.022 0.000 1.290 112 Q HN 0.747 nan 8.270 nan 0.000 0.449 113 I N 3.232 123.972 120.570 0.284 0.000 2.607 113 I HA 0.273 4.443 4.170 -0.000 0.000 0.290 113 I C -0.896 175.340 176.117 0.198 0.000 1.129 113 I CA -0.967 60.442 61.300 0.181 0.000 1.042 113 I CB 1.985 40.057 38.000 0.120 0.000 1.242 113 I HN 0.690 nan 8.210 nan 0.000 0.421 114 D N 4.014 124.513 120.400 0.166 0.000 2.437 114 D HA 0.106 4.746 4.640 -0.000 0.000 0.259 114 D C 0.858 177.184 176.300 0.045 0.000 1.118 114 D CA -0.548 53.548 54.000 0.160 0.000 1.017 114 D CB 0.419 41.363 40.800 0.241 0.000 1.120 114 D HN 0.654 nan 8.370 nan 0.000 0.541 115 Y N -1.364 118.872 120.300 -0.107 0.000 2.556 115 Y HA 0.017 4.567 4.550 -0.000 0.000 0.290 115 Y C 1.234 177.078 175.900 -0.093 0.000 1.149 115 Y CA 0.722 58.737 58.100 -0.141 0.000 1.329 115 Y CB -0.377 38.008 38.460 -0.125 0.000 0.975 115 Y HN 0.199 nan 8.280 nan 0.000 0.561 116 L N 0.662 121.600 121.223 -0.476 0.000 2.529 116 L HA 0.328 4.668 4.340 -0.000 0.000 0.223 116 L C 1.499 178.247 176.870 -0.202 0.000 1.113 116 L CA 0.557 55.134 54.840 -0.438 0.000 0.861 116 L CB -0.165 41.628 42.059 -0.443 0.000 1.012 116 L HN 0.548 nan 8.230 nan 0.000 0.461 117 G N 0.891 109.614 108.800 -0.129 0.000 2.203 117 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.231 117 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.231 117 G C 0.056 174.924 174.900 -0.052 0.000 1.058 117 G CA -0.005 45.052 45.100 -0.072 0.000 0.781 117 G HN 0.208 nan 8.290 nan 0.000 0.496 118 T N 0.757 115.288 114.554 -0.040 0.000 2.762 118 T HA 0.533 4.883 4.350 -0.000 0.000 0.303 118 T C 0.173 174.885 174.700 0.019 0.000 0.977 118 T CA -0.122 61.966 62.100 -0.020 0.000 0.961 118 T CB 1.831 70.685 68.868 -0.023 0.000 0.944 118 T HN 0.521 nan 8.240 nan 0.000 0.481 119 K N 2.632 123.042 120.400 0.018 0.000 2.259 119 K HA 0.808 5.128 4.320 -0.000 0.000 0.249 119 K C -1.511 175.120 176.600 0.051 0.000 0.942 119 K CA -0.794 55.524 56.287 0.051 0.000 0.816 119 K CB 1.966 34.491 32.500 0.041 0.000 1.155 119 K HN 0.392 nan 8.250 nan 0.000 0.428 120 V N 1.668 121.631 119.914 0.083 0.000 3.147 120 V HA 0.289 4.409 4.120 -0.000 0.000 0.299 120 V C -1.745 174.390 176.094 0.068 0.000 1.302 120 V CA -0.736 61.592 62.300 0.046 0.000 1.015 120 V CB 2.141 33.942 31.823 -0.036 0.000 1.086 120 V HN 0.931 nan 8.190 nan 0.000 0.437 121 E N 4.346 124.545 120.200 -0.002 0.000 2.175 121 E HA 0.676 5.026 4.350 -0.000 0.000 0.278 121 E C -1.778 174.674 176.600 -0.247 0.000 0.969 121 E CA -0.309 55.973 56.400 -0.197 0.000 0.796 121 E CB 1.545 31.111 29.700 -0.223 0.000 1.104 121 E HN 0.627 nan 8.360 nan 0.000 0.395 122 L N 4.023 125.059 121.223 -0.312 0.000 2.469 122 L HA 0.372 4.712 4.340 -0.000 0.000 0.256 122 L C -2.077 174.571 176.870 -0.370 0.000 1.006 122 L CA -2.007 52.622 54.840 -0.353 0.000 0.832 122 L CB 2.130 43.954 42.059 -0.392 0.000 1.421 122 L HN 0.288 nan 8.230 nan 0.000 0.410 123 P HA -0.058 nan 4.420 nan 0.000 0.217 123 P C -1.261 175.788 177.300 -0.419 0.000 1.151 123 P CA 1.279 64.089 63.100 -0.483 0.000 0.828 123 P CB 0.139 31.346 31.700 -0.821 0.000 0.788 124 Y N -4.633 115.479 120.300 -0.313 0.000 2.592 124 Y HA 0.766 5.316 4.550 -0.000 0.000 0.334 124 Y C -0.248 175.602 175.900 -0.083 0.000 1.136 124 Y CA -1.503 56.491 58.100 -0.177 0.000 1.042 124 Y CB 0.656 39.001 38.460 -0.193 0.000 1.325 124 Y HN -0.099 nan 8.280 nan 0.000 0.457 125 G N 0.005 108.944 108.800 0.231 0.000 2.645 125 G HA2 0.897 4.857 3.960 -0.000 0.000 0.292 125 G HA3 0.897 4.857 3.960 -0.000 0.000 0.292 125 G C -1.998 173.112 174.900 0.349 0.000 1.415 125 G CA -0.564 44.712 45.100 0.294 0.000 0.785 125 G HN 1.488 nan 8.290 nan 0.000 0.483 126 A N -0.430 122.576 122.820 0.310 0.000 2.608 126 A HA 0.788 5.108 4.320 -0.000 0.000 0.292 126 A C -1.638 175.876 177.584 -0.118 0.000 1.066 126 A CA -0.661 51.391 52.037 0.026 0.000 0.676 126 A CB 1.338 20.209 19.000 -0.214 0.000 1.277 126 A HN 0.802 nan 8.150 nan 0.000 0.413 127 H N -0.334 118.738 119.070 0.003 0.000 2.670 127 H HA 0.702 5.258 4.556 -0.000 0.000 0.361 127 H C 0.839 176.127 175.328 -0.065 0.000 1.169 127 H CA 0.708 56.750 56.048 -0.011 0.000 1.198 127 H CB 1.847 31.608 29.762 -0.002 0.000 1.700 127 H HN 1.964 nan 8.280 nan 0.000 0.542 128 G N 0.658 109.479 108.800 0.036 0.000 2.512 128 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.240 128 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.240 128 G C -0.051 174.800 174.900 -0.081 0.000 1.246 128 G CA 0.465 45.493 45.100 -0.120 0.000 0.919 128 G HN 0.557 nan 8.290 nan 0.000 0.577 129 Y N 1.348 121.748 120.300 0.168 0.000 2.448 129 Y HA 0.181 4.731 4.550 -0.000 0.000 0.289 129 Y C 3.256 179.325 175.900 0.281 0.000 1.114 129 Y CA 1.450 59.731 58.100 0.302 0.000 1.235 129 Y CB -0.422 38.179 38.460 0.236 0.000 1.045 129 Y HN 0.417 nan 8.280 nan 0.000 0.554 130 S N 0.173 116.052 115.700 0.298 0.000 2.372 130 S HA -0.285 4.185 4.470 -0.000 0.000 0.227 130 S C 2.501 177.116 174.600 0.025 0.000 1.044 130 S CA 1.528 59.841 58.200 0.187 0.000 1.050 130 S CB -1.148 62.021 63.200 -0.051 0.000 0.901 130 S HN 0.665 nan 8.310 nan 0.000 0.447 131 G N 0.842 109.454 108.800 -0.313 0.000 2.469 131 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.220 131 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.220 131 G C 1.021 175.545 174.900 -0.627 0.000 1.136 131 G CA 0.790 45.270 45.100 -1.033 0.000 0.759 131 G HN 0.492 nan 8.290 nan 0.000 0.562 132 F N -0.176 119.627 119.950 -0.246 0.000 2.449 132 F HA 0.005 4.532 4.527 -0.000 0.000 0.299 132 F C 1.899 177.488 175.800 -0.352 0.000 1.092 132 F CA 0.847 58.681 58.000 -0.278 0.000 1.446 132 F CB -0.149 38.639 39.000 -0.352 0.000 1.084 132 F HN 0.319 nan 8.300 nan 0.000 0.567 133 Y N -2.731 117.593 120.300 0.041 0.000 2.736 133 Y HA -0.004 4.546 4.550 -0.000 0.000 0.272 133 Y C 2.522 178.409 175.900 -0.021 0.000 1.118 133 Y CA 0.495 58.613 58.100 0.030 0.000 1.248 133 Y CB -0.964 37.509 38.460 0.021 0.000 1.437 133 Y HN -0.084 nan 8.280 nan 0.000 0.481 134 T N -1.033 113.574 114.554 0.089 0.000 2.821 134 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 134 T C 1.553 176.270 174.700 0.027 0.000 1.046 134 T CA 1.197 63.282 62.100 -0.024 0.000 1.139 134 T CB -0.723 68.067 68.868 -0.130 0.000 0.871 134 T HN 0.074 nan 8.240 nan 0.000 0.454 135 F N 3.053 123.049 119.950 0.077 0.000 2.171 135 F HA -0.013 4.514 4.527 -0.000 0.000 0.300 135 F C 3.028 178.881 175.800 0.089 0.000 1.090 135 F CA 0.576 58.629 58.000 0.089 0.000 1.293 135 F CB -1.181 37.857 39.000 0.063 0.000 1.013 135 F HN 0.398 nan 8.300 nan 0.000 0.486 136 S N -0.097 115.756 115.700 0.255 0.000 2.377 136 S HA -0.117 4.353 4.470 -0.000 0.000 0.223 136 S C 2.101 176.809 174.600 0.180 0.000 1.030 136 S CA 0.717 59.032 58.200 0.191 0.000 0.970 136 S CB -1.083 62.206 63.200 0.149 0.000 0.830 136 S HN 0.414 nan 8.310 nan 0.000 0.473 137 L N 1.109 122.434 121.223 0.170 0.000 1.989 137 L HA -0.007 4.333 4.340 -0.000 0.000 0.211 137 L C 2.393 179.383 176.870 0.199 0.000 1.071 137 L CA 1.519 56.483 54.840 0.205 0.000 0.749 137 L CB -0.353 41.794 42.059 0.146 0.000 0.890 137 L HN 0.307 nan 8.230 nan 0.000 0.431 138 L N -0.725 120.512 121.223 0.023 0.000 2.141 138 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 138 L C 2.076 178.888 176.870 -0.097 0.000 1.094 138 L CA 0.776 55.476 54.840 -0.235 0.000 0.763 138 L CB -0.745 40.762 42.059 -0.920 0.000 0.908 138 L HN 0.265 nan 8.230 nan 0.000 0.437 139 D N -0.908 119.552 120.400 0.100 0.000 2.221 139 D HA -0.222 4.418 4.640 -0.000 0.000 0.204 139 D C 1.948 178.373 176.300 0.207 0.000 0.982 139 D CA 1.249 55.382 54.000 0.222 0.000 0.857 139 D CB 0.117 41.043 40.800 0.211 0.000 0.934 139 D HN 0.409 nan 8.370 nan 0.000 0.475 140 H N -1.268 117.840 119.070 0.063 0.000 2.361 140 H HA 0.094 4.650 4.556 -0.000 0.000 0.308 140 H C 1.380 176.656 175.328 -0.086 0.000 1.053 140 H CA 1.450 57.475 56.048 -0.037 0.000 1.377 140 H CB -0.090 29.604 29.762 -0.114 0.000 1.434 140 H HN 0.136 nan 8.280 nan 0.000 0.548 141 H N -1.576 117.461 119.070 -0.055 0.000 2.551 141 H HA 0.070 4.626 4.556 -0.000 0.000 0.266 141 H C -0.313 175.004 175.328 -0.018 0.000 0.964 141 H CA 0.335 56.317 56.048 -0.111 0.000 1.180 141 H CB -0.024 29.722 29.762 -0.027 0.000 1.408 141 H HN 0.296 nan 8.280 nan 0.000 0.563 142 Y N 1.982 122.281 120.300 -0.001 0.000 2.346 142 Y HA 0.294 4.844 4.550 -0.000 0.000 0.330 142 Y C -0.297 175.629 175.900 0.043 0.000 1.178 142 Y CA -0.712 57.396 58.100 0.015 0.000 1.331 142 Y CB 0.493 38.957 38.460 0.007 0.000 1.253 142 Y HN -0.064 nan 8.280 nan 0.000 0.529 143 R N 6.150 126.218 120.500 -0.721 0.000 2.574 143 R HA 0.244 4.584 4.340 -0.000 0.000 0.288 143 R C -2.327 173.427 176.300 -0.910 0.000 1.004 143 R CA -2.226 53.526 56.100 -0.581 0.000 0.895 143 R CB 1.352 31.491 30.300 -0.268 0.000 1.191 143 R HN 0.449 nan 8.270 nan 0.000 0.444 144 P HA -0.152 nan 4.420 nan 0.000 0.218 144 P C 0.282 177.487 177.300 -0.158 0.000 1.148 144 P CA 1.258 64.186 63.100 -0.286 0.000 0.822 144 P CB 0.245 31.907 31.700 -0.065 0.000 0.784 145 D N -2.577 117.736 120.400 -0.145 0.000 2.336 145 D HA 0.026 4.666 4.640 -0.000 0.000 0.228 145 D C 0.512 176.773 176.300 -0.065 0.000 1.120 145 D CA -0.044 53.912 54.000 -0.074 0.000 0.839 145 D CB -0.913 39.856 40.800 -0.051 0.000 0.932 145 D HN 0.100 nan 8.370 nan 0.000 0.509 146 M N 0.972 120.513 119.600 -0.099 0.000 2.250 146 M HA 0.107 4.586 4.480 -0.000 0.000 0.325 146 M C 0.906 177.206 176.300 0.000 0.000 1.084 146 M CA 0.167 55.435 55.300 -0.054 0.000 1.161 146 M CB 0.802 33.363 32.600 -0.064 0.000 1.481 146 M HN 0.135 nan 8.290 nan 0.000 0.449 147 T N -1.491 113.070 114.554 0.012 0.000 2.847 147 T HA 0.207 4.557 4.350 -0.000 0.000 0.279 147 T C 0.999 175.726 174.700 0.044 0.000 0.984 147 T CA -0.723 61.394 62.100 0.028 0.000 0.988 147 T CB 1.000 69.881 68.868 0.021 0.000 1.040 147 T HN 0.681 nan 8.240 nan 0.000 0.528 148 T N 0.405 114.988 114.554 0.049 0.000 2.759 148 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 148 T C 1.782 176.518 174.700 0.060 0.000 1.042 148 T CA 1.796 63.932 62.100 0.059 0.000 1.140 148 T CB -0.460 68.439 68.868 0.050 0.000 0.864 148 T HN 0.833 nan 8.240 nan 0.000 0.455 149 E N 1.582 121.810 120.200 0.048 0.000 2.031 149 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 149 E C 2.127 178.758 176.600 0.052 0.000 0.994 149 E CA 1.513 57.942 56.400 0.048 0.000 0.800 149 E CB -0.242 29.477 29.700 0.032 0.000 0.752 149 E HN 0.556 nan 8.360 nan 0.000 0.447 150 E N -0.577 119.647 120.200 0.040 0.000 2.130 150 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 150 E C 2.066 178.701 176.600 0.058 0.000 0.998 150 E CA 0.988 57.410 56.400 0.036 0.000 0.806 150 E CB -0.366 29.344 29.700 0.018 0.000 0.738 150 E HN 0.467 nan 8.360 nan 0.000 0.459 151 G N 1.281 110.127 108.800 0.076 0.000 2.408 151 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 151 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 151 G C 1.608 176.573 174.900 0.109 0.000 1.150 151 G CA 0.329 45.492 45.100 0.105 0.000 0.776 151 G HN 0.074 nan 8.290 nan 0.000 0.542 152 L N 0.489 121.782 121.223 0.117 0.000 2.012 152 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 152 L C 2.564 179.561 176.870 0.211 0.000 1.073 152 L CA 1.331 56.283 54.840 0.187 0.000 0.748 152 L CB -0.352 41.825 42.059 0.198 0.000 0.891 152 L HN 0.110 nan 8.230 nan 0.000 0.431 153 D N -0.170 120.300 120.400 0.116 0.000 2.144 153 D HA -0.185 4.455 4.640 -0.000 0.000 0.199 153 D C 2.105 178.439 176.300 0.057 0.000 0.984 153 D CA 1.091 55.130 54.000 0.066 0.000 0.834 153 D CB -0.079 40.734 40.800 0.022 0.000 0.955 153 D HN 0.133 nan 8.370 nan 0.000 0.465 154 L N 0.862 122.120 121.223 0.058 0.000 2.046 154 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 154 L C 2.285 179.187 176.870 0.055 0.000 1.077 154 L CA 1.222 56.082 54.840 0.034 0.000 0.747 154 L CB -0.578 41.521 42.059 0.066 0.000 0.896 154 L HN 0.031 nan 8.230 nan 0.000 0.432 155 L N -0.715 120.569 121.223 0.103 0.000 2.083 155 L HA -0.277 4.063 4.340 -0.000 0.000 0.209 155 L C 2.627 179.620 176.870 0.205 0.000 1.083 155 L CA 1.567 56.470 54.840 0.105 0.000 0.752 155 L CB -0.451 41.642 42.059 0.057 0.000 0.899 155 L HN 0.375 nan 8.230 nan 0.000 0.433 156 K N -0.036 120.550 120.400 0.311 0.000 2.009 156 K HA -0.257 4.063 4.320 -0.000 0.000 0.210 156 K C 2.122 178.791 176.600 0.116 0.000 1.049 156 K CA 1.484 57.938 56.287 0.278 0.000 0.929 156 K CB -0.104 32.434 32.500 0.063 0.000 0.714 156 K HN 0.027 nan 8.250 nan 0.000 0.440 157 L N 1.460 122.705 121.223 0.036 0.000 1.978 157 L HA -0.313 4.027 4.340 -0.000 0.000 0.218 157 L C 2.583 179.458 176.870 0.008 0.000 1.075 157 L CA 1.751 56.579 54.840 -0.020 0.000 0.767 157 L CB -1.042 40.955 42.059 -0.104 0.000 0.890 157 L HN 0.414 nan 8.230 nan 0.000 0.434 158 C N -1.863 117.447 119.300 0.017 0.000 2.391 158 C HA -0.192 4.268 4.460 -0.000 0.000 0.276 158 C C 2.765 177.764 174.990 0.014 0.000 1.217 158 C CA 0.926 59.946 59.018 0.004 0.000 1.766 158 C CB -0.980 26.755 27.740 -0.008 0.000 2.046 158 C HN 0.450 nan 8.230 nan 0.000 0.475 159 V N 0.185 120.149 119.914 0.083 0.000 2.358 159 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 159 V C 2.426 178.598 176.094 0.130 0.000 1.047 159 V CA 1.949 64.337 62.300 0.147 0.000 1.035 159 V CB -0.830 31.166 31.823 0.288 0.000 0.658 159 V HN 0.604 nan 8.190 nan 0.000 0.452 160 Q N -0.224 119.623 119.800 0.078 0.000 2.084 160 Q HA -0.272 4.068 4.340 -0.000 0.000 0.202 160 Q C 2.317 178.324 176.000 0.011 0.000 0.978 160 Q CA 1.970 57.795 55.803 0.037 0.000 0.844 160 Q CB -0.211 28.532 28.738 0.009 0.000 0.898 160 Q HN 0.643 nan 8.270 nan 0.000 0.426 161 E N 0.919 121.114 120.200 -0.008 0.000 2.077 161 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 161 E C 1.724 178.243 176.600 -0.134 0.000 0.989 161 E CA 1.106 57.480 56.400 -0.044 0.000 0.800 161 E CB -0.213 29.471 29.700 -0.027 0.000 0.746 161 E HN 0.313 nan 8.360 nan 0.000 0.452 162 L N 0.406 121.539 121.223 -0.151 0.000 2.046 162 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 162 L C 2.431 179.306 176.870 0.009 0.000 1.077 162 L CA 1.595 56.292 54.840 -0.238 0.000 0.747 162 L CB -0.504 41.426 42.059 -0.215 0.000 0.896 162 L HN 0.209 nan 8.230 nan 0.000 0.432 163 E N 0.166 120.443 120.200 0.129 0.000 2.150 163 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 163 E C 2.066 178.668 176.600 0.005 0.000 0.985 163 E CA 0.955 57.405 56.400 0.085 0.000 0.814 163 E CB 0.013 29.719 29.700 0.009 0.000 0.752 163 E HN 0.394 nan 8.360 nan 0.000 0.466 164 K N 0.799 121.190 120.400 -0.015 0.000 2.001 164 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 164 K C 2.027 178.615 176.600 -0.019 0.000 1.048 164 K CA 1.008 57.284 56.287 -0.019 0.000 0.932 164 K CB 0.281 32.773 32.500 -0.014 0.000 0.715 164 K HN -0.100 nan 8.250 nan 0.000 0.437 165 R N -0.302 120.167 120.500 -0.053 0.000 2.265 165 R HA 0.201 4.541 4.340 -0.000 0.000 0.194 165 R C 0.608 176.907 176.300 -0.002 0.000 0.931 165 R CA 0.142 56.233 56.100 -0.015 0.000 1.032 165 R CB 0.140 30.475 30.300 0.057 0.000 0.980 165 R HN 0.275 nan 8.270 nan 0.000 0.497 166 M N 1.607 121.159 119.600 -0.079 0.000 2.233 166 M HA 0.143 4.623 4.480 -0.000 0.000 0.350 166 M C -1.286 175.050 176.300 0.061 0.000 1.176 166 M CA -1.340 53.971 55.300 0.019 0.000 1.150 166 M CB 0.527 33.133 32.600 0.009 0.000 1.530 166 M HN -0.257 nan 8.290 nan 0.000 0.459 167 P HA 0.063 nan 4.420 nan 0.000 0.219 167 P C 0.040 177.375 177.300 0.058 0.000 1.150 167 P CA 1.073 64.198 63.100 0.042 0.000 0.814 167 P CB 0.299 32.010 31.700 0.019 0.000 0.787 168 M N -0.176 119.484 119.600 0.101 0.000 2.314 168 M HA 0.152 4.632 4.480 -0.000 0.000 0.342 168 M C 0.077 176.461 176.300 0.141 0.000 1.171 168 M CA -0.458 54.913 55.300 0.117 0.000 1.098 168 M CB 0.633 33.319 32.600 0.142 0.000 1.559 168 M HN -0.259 nan 8.290 nan 0.000 0.459 169 D N 2.653 123.089 120.400 0.061 0.000 2.380 169 D HA 0.141 4.781 4.640 -0.000 0.000 0.230 169 D C -0.071 176.230 176.300 0.002 0.000 1.154 169 D CA -0.264 53.704 54.000 -0.052 0.000 0.859 169 D CB 0.392 41.147 40.800 -0.076 0.000 1.045 169 D HN 0.459 nan 8.370 nan 0.000 0.495 170 F N 1.804 121.754 119.950 -0.000 0.000 2.765 170 F HA 0.302 4.829 4.527 -0.000 0.000 0.302 170 F C 1.056 176.855 175.800 -0.001 0.000 1.111 170 F CA -0.696 57.305 58.000 0.001 0.000 1.359 170 F CB 0.024 39.023 39.000 -0.000 0.000 1.097 170 F HN 0.038 nan 8.300 nan 0.000 0.577 171 K N 0.936 121.144 120.400 -0.320 0.000 3.129 171 K HA -0.135 4.185 4.320 -0.000 0.000 0.273 171 K C 0.723 177.238 176.600 -0.142 0.000 1.123 171 K CA 0.736 56.902 56.287 -0.200 0.000 0.800 171 K CB -2.127 30.344 32.500 -0.049 0.000 1.238 171 K HN 1.142 nan 8.250 nan 0.000 0.492 172 G N -1.792 106.834 108.800 -0.289 0.000 2.796 172 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.571 172 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.571 172 G C -0.163 174.917 174.900 0.300 0.000 1.370 172 G CA 0.016 45.152 45.100 0.061 0.000 0.856 172 G HN 1.042 nan 8.290 nan 0.000 0.538 173 V N -2.475 117.579 119.914 0.233 0.000 3.155 173 V HA 0.904 5.024 4.120 -0.000 0.000 0.313 173 V C 0.349 176.455 176.094 0.021 0.000 1.162 173 V CA -1.376 60.987 62.300 0.106 0.000 1.048 173 V CB 2.084 33.911 31.823 0.007 0.000 1.092 173 V HN 1.123 nan 8.190 nan 0.000 0.447 174 I N 1.207 121.746 120.570 -0.050 0.000 2.436 174 I HA 0.556 4.726 4.170 -0.000 0.000 0.289 174 I C -0.756 175.277 176.117 -0.139 0.000 1.010 174 I CA -0.825 60.438 61.300 -0.061 0.000 1.098 174 I CB 2.030 40.007 38.000 -0.038 0.000 1.266 174 I HN 0.468 nan 8.210 nan 0.000 0.434 175 V N 6.641 126.448 119.914 -0.179 0.000 2.612 175 V HA 0.511 4.631 4.120 -0.000 0.000 0.301 175 V C -0.124 175.910 176.094 -0.100 0.000 1.046 175 V CA -0.684 61.481 62.300 -0.225 0.000 0.946 175 V CB 1.885 33.470 31.823 -0.397 0.000 1.003 175 V HN 0.646 nan 8.190 nan 0.000 0.459 176 K N 3.761 124.115 120.400 -0.077 0.000 2.498 176 K HA 0.660 4.980 4.320 -0.000 0.000 0.254 176 K C -1.612 174.979 176.600 -0.015 0.000 0.933 176 K CA -0.619 55.648 56.287 -0.033 0.000 0.806 176 K CB 2.712 35.199 32.500 -0.022 0.000 1.301 176 K HN 0.500 nan 8.250 nan 0.000 0.432 177 I N 2.333 122.902 120.570 -0.002 0.000 2.404 177 I HA 0.345 4.515 4.170 -0.000 0.000 0.293 177 I C -0.561 175.565 176.117 0.014 0.000 0.992 177 I CA -1.281 60.028 61.300 0.015 0.000 1.149 177 I CB 1.903 39.912 38.000 0.016 0.000 1.315 177 I HN 0.143 nan 8.210 nan 0.000 0.446 178 V N 5.380 125.321 119.914 0.045 0.000 2.334 178 V HA 0.392 4.512 4.120 -0.000 0.000 0.281 178 V C -0.600 175.555 176.094 0.103 0.000 1.016 178 V CA -0.365 61.972 62.300 0.062 0.000 0.832 178 V CB 1.176 33.063 31.823 0.106 0.000 0.999 178 V HN 0.888 nan 8.190 nan 0.000 0.439 179 D N 3.343 123.731 120.400 -0.020 0.000 2.798 179 D HA 0.278 4.918 4.640 -0.000 0.000 0.308 179 D C 1.034 176.935 176.300 -0.665 0.000 1.187 179 D CA -0.635 53.213 54.000 -0.253 0.000 1.033 179 D CB 0.846 41.533 40.800 -0.189 0.000 1.445 179 D HN 0.318 nan 8.370 nan 0.000 0.550 180 K N -0.611 119.027 120.400 -1.271 0.000 2.127 180 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 180 K C -0.257 176.234 176.600 -0.181 0.000 1.047 180 K CA 1.119 56.915 56.287 -0.818 0.000 0.927 180 K CB -0.490 31.687 32.500 -0.537 0.000 0.716 180 K HN 0.363 nan 8.250 nan 0.000 0.450 184 I N 1.459 121.938 120.570 -0.152 0.000 2.499 184 I HA 0.552 4.722 4.170 -0.000 0.000 0.288 184 I C -0.266 175.819 176.117 -0.054 0.000 1.048 184 I CA -0.776 60.478 61.300 -0.077 0.000 1.062 184 I CB 2.310 40.275 38.000 -0.057 0.000 1.238 184 I HN 0.711 nan 8.210 nan 0.000 0.426 185 R N 4.761 125.241 120.500 -0.034 0.000 2.725 185 R HA 0.565 4.905 4.340 -0.000 0.000 0.277 185 R C -1.304 174.990 176.300 -0.010 0.000 0.987 185 R CA -0.948 55.139 56.100 -0.022 0.000 0.901 185 R CB 2.034 32.322 30.300 -0.020 0.000 1.207 185 R HN 0.546 nan 8.270 nan 0.000 0.463 186 Q N 2.261 122.058 119.800 -0.004 0.000 2.278 186 Q HA 0.257 4.597 4.340 -0.000 0.000 0.257 186 Q C -0.868 175.142 176.000 0.017 0.000 0.928 186 Q CA -0.818 54.986 55.803 0.002 0.000 0.932 186 Q CB 1.776 30.516 28.738 0.003 0.000 1.221 186 Q HN 0.568 nan 8.270 nan 0.000 0.434 187 V N 5.959 125.889 119.914 0.026 0.000 2.390 187 V HA -0.051 4.069 4.120 -0.000 0.000 0.260 187 V C 0.949 177.090 176.094 0.078 0.000 1.043 187 V CA 0.209 62.547 62.300 0.064 0.000 1.047 187 V CB 0.269 32.155 31.823 0.104 0.000 1.066 187 V HN 0.905 nan 8.190 nan 0.000 0.481 188 D N 3.564 124.001 120.400 0.060 0.000 2.347 188 D HA -0.110 4.530 4.640 -0.000 0.000 0.215 188 D C 0.434 176.777 176.300 0.070 0.000 0.976 188 D CA 0.360 54.394 54.000 0.056 0.000 0.884 188 D CB 0.202 41.023 40.800 0.034 0.000 0.915 188 D HN 0.709 nan 8.370 nan 0.000 0.526 189 D N -0.546 119.906 120.400 0.087 0.000 2.551 189 D HA 0.093 4.733 4.640 -0.000 0.000 0.294 189 D C -0.432 175.934 176.300 0.111 0.000 1.201 189 D CA -0.786 53.257 54.000 0.071 0.000 0.941 189 D CB -0.079 40.740 40.800 0.032 0.000 0.995 189 D HN 0.068 nan 8.370 nan 0.000 0.502 190 F N 0.745 120.697 119.950 0.003 0.000 2.819 190 F HA 0.078 4.605 4.527 -0.000 0.000 0.325 190 F C 1.776 177.578 175.800 0.003 0.000 1.041 190 F CA 0.087 58.091 58.000 0.006 0.000 1.184 190 F CB 0.740 39.748 39.000 0.012 0.000 1.019 190 F HN -0.091 nan 8.300 nan 0.000 0.590 191 Q N 1.296 121.154 119.800 0.096 0.000 2.364 191 Q HA 0.208 4.548 4.340 -0.000 0.000 0.209 191 Q C 0.100 176.061 176.000 -0.066 0.000 0.977 191 Q CA 1.055 56.882 55.803 0.039 0.000 0.885 191 Q CB 0.027 28.790 28.738 0.041 0.000 0.941 191 Q HN 0.259 nan 8.270 nan 0.000 0.464 192 A N 0.107 122.858 122.820 -0.115 0.000 2.475 192 A HA 0.329 4.649 4.320 -0.000 0.000 0.300 192 A C -1.132 176.367 177.584 -0.142 0.000 1.089 192 A CA -0.772 51.185 52.037 -0.132 0.000 0.948 192 A CB 0.406 19.361 19.000 -0.075 0.000 1.508 192 A HN 0.085 nan 8.150 nan 0.000 0.385 193 Q N 0.000 119.668 119.800 -0.220 0.000 2.315 193 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 193 Q CA 0.000 55.699 55.803 -0.173 0.000 1.022 193 Q CB 0.000 28.589 28.738 -0.248 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481