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 3nrg_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXPTETFFNL PEEKRSRLID VLLDEFAQND YDSVSINRIT ERAGIAKGSF DATA SEQUENCE YQYFADKKDC YLYLIQLGIE QKTAFLRQTP PASTTDXFAY LRWLLDVGIQ DATA SEQUENCE FQFHNPRLAQ IAYKALYDDV PLPAETXQVI RHGSFAYFKQ LVEQGIADGS DATA SEQUENCE LVPDLDADTA AFVLNVVFTE LGNHLIERFA VNPAELLREG GIVLLQPAXR DATA SEQUENCE RVIEQVIDIL ERGXRRR 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.948 3.960 -0.020 0.000 0.244 0 G C 0.000 174.972 174.900 0.120 0.000 0.946 0 G CA 0.000 45.160 45.100 0.099 0.000 0.502 3 T N -1.850 112.464 114.554 -0.400 0.000 2.855 3 T HA 0.157 4.495 4.350 -0.020 0.000 0.314 3 T C 0.988 175.638 174.700 -0.083 0.000 1.077 3 T CA 0.092 62.088 62.100 -0.172 0.000 1.095 3 T CB 1.002 69.766 68.868 -0.174 0.000 0.987 3 T HN 0.389 nan 8.240 nan 0.000 0.546 4 E N 0.470 120.715 120.200 0.076 0.000 2.268 4 E HA 0.004 4.342 4.350 -0.020 0.000 0.195 4 E C 2.214 178.869 176.600 0.092 0.000 0.995 4 E CA 1.095 57.601 56.400 0.177 0.000 0.836 4 E CB -0.669 29.109 29.700 0.130 0.000 0.763 4 E HN 0.845 nan 8.360 nan 0.000 0.491 5 T N 0.038 114.607 114.554 0.025 0.000 2.746 5 T HA -0.140 4.198 4.350 -0.020 0.000 0.267 5 T C 1.505 176.259 174.700 0.090 0.000 1.039 5 T CA 1.121 63.245 62.100 0.040 0.000 1.142 5 T CB -0.413 68.445 68.868 -0.016 0.000 0.866 5 T HN 0.253 nan 8.240 nan 0.000 0.444 6 F N 1.433 121.293 119.950 -0.150 0.000 2.102 6 F HA -0.008 4.507 4.527 -0.020 0.000 0.298 6 F C 1.590 177.192 175.800 -0.331 0.000 1.105 6 F CA 0.995 58.782 58.000 -0.354 0.000 1.239 6 F CB -0.485 37.994 39.000 -0.869 0.000 0.991 6 F HN 0.065 nan 8.300 nan 0.000 0.474 7 F N 0.576 120.409 119.950 -0.196 0.000 2.325 7 F HA -0.069 4.446 4.527 -0.020 0.000 0.299 7 F C 2.050 177.735 175.800 -0.192 0.000 1.090 7 F CA 0.946 58.801 58.000 -0.241 0.000 1.392 7 F CB -1.057 37.907 39.000 -0.061 0.000 1.053 7 F HN 0.036 nan 8.300 nan 0.000 0.521 8 N N 0.601 119.323 118.700 0.038 0.000 2.383 8 N HA 0.076 4.803 4.740 -0.020 0.000 0.192 8 N C 0.356 175.844 175.510 -0.038 0.000 1.141 8 N CA 0.139 53.195 53.050 0.010 0.000 0.851 8 N CB 0.177 38.684 38.487 0.032 0.000 0.976 8 N HN 0.224 nan 8.380 nan 0.000 0.465 9 L N 2.449 123.603 121.223 -0.114 0.000 2.461 9 L HA 0.146 4.473 4.340 -0.020 0.000 0.272 9 L C -1.632 175.173 176.870 -0.108 0.000 1.197 9 L CA -1.305 53.459 54.840 -0.128 0.000 0.836 9 L CB 0.090 41.993 42.059 -0.262 0.000 1.105 9 L HN -0.077 nan 8.230 nan 0.000 0.477 10 P HA -0.027 nan 4.420 nan 0.000 0.268 10 P C 0.454 177.712 177.300 -0.070 0.000 1.205 10 P CA -0.027 63.041 63.100 -0.054 0.000 0.771 10 P CB 1.023 32.704 31.700 -0.033 0.000 0.858 11 E N 2.224 122.392 120.200 -0.053 0.000 2.114 11 E HA -0.283 4.055 4.350 -0.020 0.000 0.199 11 E C 2.325 178.901 176.600 -0.041 0.000 1.008 11 E CA 2.287 58.658 56.400 -0.048 0.000 0.810 11 E CB -0.900 28.786 29.700 -0.023 0.000 0.739 11 E HN 0.771 nan 8.360 nan 0.000 0.456 12 E N 0.095 120.277 120.200 -0.030 0.000 2.077 12 E HA -0.197 4.141 4.350 -0.020 0.000 0.193 12 E C 2.159 178.742 176.600 -0.028 0.000 0.989 12 E CA 2.309 58.697 56.400 -0.020 0.000 0.800 12 E CB -1.129 28.564 29.700 -0.012 0.000 0.746 12 E HN 0.628 nan 8.360 nan 0.000 0.452 13 K N 0.606 120.978 120.400 -0.046 0.000 2.062 13 K HA 0.029 4.337 4.320 -0.020 0.000 0.205 13 K C 2.251 178.794 176.600 -0.096 0.000 1.051 13 K CA 1.461 57.712 56.287 -0.059 0.000 0.941 13 K CB -0.521 31.942 32.500 -0.063 0.000 0.719 13 K HN 0.428 nan 8.250 nan 0.000 0.440 14 R N 0.122 120.533 120.500 -0.148 0.000 2.075 14 R HA -0.089 4.239 4.340 -0.020 0.000 0.232 14 R C 2.851 179.115 176.300 -0.060 0.000 1.126 14 R CA 1.868 57.840 56.100 -0.213 0.000 0.963 14 R CB -0.517 29.557 30.300 -0.376 0.000 0.858 14 R HN 0.530 nan 8.270 nan 0.000 0.435 15 S N 0.314 115.998 115.700 -0.026 0.000 2.382 15 S HA -0.177 4.281 4.470 -0.020 0.000 0.228 15 S C 2.291 176.914 174.600 0.039 0.000 1.027 15 S CA 1.670 59.885 58.200 0.025 0.000 0.991 15 S CB -0.632 62.578 63.200 0.017 0.000 0.823 15 S HN 0.533 nan 8.310 nan 0.000 0.469 16 R N 0.441 120.952 120.500 0.019 0.000 2.092 16 R HA 0.255 4.583 4.340 -0.020 0.000 0.231 16 R C 2.253 178.583 176.300 0.050 0.000 1.119 16 R CA 1.618 57.734 56.100 0.027 0.000 0.970 16 R CB -1.528 28.780 30.300 0.013 0.000 0.864 16 R HN 0.578 nan 8.270 nan 0.000 0.440 17 L N 0.422 121.677 121.223 0.055 0.000 2.027 17 L HA 0.080 4.408 4.340 -0.020 0.000 0.206 17 L C 2.412 179.388 176.870 0.177 0.000 1.074 17 L CA 1.615 56.517 54.840 0.103 0.000 0.745 17 L CB -0.289 41.811 42.059 0.069 0.000 0.898 17 L HN 0.418 nan 8.230 nan 0.000 0.433 18 I N -0.149 120.548 120.570 0.210 0.000 2.208 18 I HA -0.303 3.855 4.170 -0.020 0.000 0.245 18 I C 1.970 178.185 176.117 0.163 0.000 1.097 18 I CA 1.404 62.855 61.300 0.251 0.000 1.363 18 I CB -0.582 37.591 38.000 0.288 0.000 1.051 18 I HN 0.300 nan 8.210 nan 0.000 0.413 19 D N 0.398 120.865 120.400 0.110 0.000 2.144 19 D HA -0.125 4.503 4.640 -0.020 0.000 0.199 19 D C 2.354 178.700 176.300 0.077 0.000 0.984 19 D CA 1.092 55.136 54.000 0.074 0.000 0.834 19 D CB -0.224 40.604 40.800 0.046 0.000 0.955 19 D HN 0.167 nan 8.370 nan 0.000 0.465 20 V N 0.934 120.901 119.914 0.089 0.000 2.358 20 V HA -0.174 3.934 4.120 -0.020 0.000 0.246 20 V C 2.618 178.778 176.094 0.111 0.000 1.047 20 V CA 0.973 63.322 62.300 0.081 0.000 1.035 20 V CB -0.388 31.481 31.823 0.077 0.000 0.658 20 V HN 0.179 nan 8.190 nan 0.000 0.452 21 L N -0.771 120.555 121.223 0.172 0.000 2.083 21 L HA -0.180 4.148 4.340 -0.020 0.000 0.209 21 L C 2.397 179.443 176.870 0.293 0.000 1.083 21 L CA 1.428 56.426 54.840 0.263 0.000 0.752 21 L CB -0.527 41.695 42.059 0.271 0.000 0.899 21 L HN 0.298 nan 8.230 nan 0.000 0.433 22 L N -0.652 120.682 121.223 0.186 0.000 2.017 22 L HA -0.225 4.103 4.340 -0.020 0.000 0.208 22 L C 2.340 179.290 176.870 0.133 0.000 1.073 22 L CA 1.170 56.098 54.840 0.147 0.000 0.745 22 L CB -0.618 41.488 42.059 0.079 0.000 0.894 22 L HN 0.277 nan 8.230 nan 0.000 0.432 23 D N -0.232 120.222 120.400 0.088 0.000 2.104 23 D HA -0.230 4.398 4.640 -0.020 0.000 0.194 23 D C 2.051 178.377 176.300 0.043 0.000 0.994 23 D CA 1.369 55.401 54.000 0.052 0.000 0.830 23 D CB 0.012 40.828 40.800 0.027 0.000 0.959 23 D HN 0.241 nan 8.370 nan 0.000 0.452 24 E N -0.066 120.149 120.200 0.025 0.000 2.051 24 E HA -0.139 4.199 4.350 -0.020 0.000 0.192 24 E C 1.914 178.439 176.600 -0.125 0.000 0.991 24 E CA 1.027 57.373 56.400 -0.091 0.000 0.799 24 E CB -0.435 29.156 29.700 -0.181 0.000 0.748 24 E HN 0.260 nan 8.360 nan 0.000 0.449 25 F N -0.469 119.504 119.950 0.039 0.000 2.456 25 F HA 0.128 4.643 4.527 -0.020 0.000 0.298 25 F C 2.117 177.982 175.800 0.108 0.000 1.104 25 F CA 0.756 58.811 58.000 0.092 0.000 1.435 25 F CB -0.010 39.081 39.000 0.152 0.000 1.078 25 F HN 0.144 nan 8.300 nan 0.000 0.546 26 A N -0.718 122.233 122.820 0.219 0.000 1.943 26 A HA -0.065 4.243 4.320 -0.020 0.000 0.213 26 A C 1.971 179.619 177.584 0.107 0.000 1.181 26 A CA 0.634 52.767 52.037 0.160 0.000 0.653 26 A CB -0.343 18.724 19.000 0.112 0.000 0.833 26 A HN 0.347 nan 8.150 nan 0.000 0.451 27 Q N -0.018 119.819 119.800 0.060 0.000 2.389 27 Q HA 0.095 4.423 4.340 -0.020 0.000 0.204 27 Q C -0.426 175.581 176.000 0.013 0.000 0.944 27 Q CA 0.354 56.173 55.803 0.027 0.000 0.908 27 Q CB 0.199 28.938 28.738 0.001 0.000 1.002 27 Q HN 0.556 nan 8.270 nan 0.000 0.493 28 N N 0.517 119.219 118.700 0.004 0.000 2.262 28 N HA 0.187 4.915 4.740 -0.020 0.000 0.295 28 N C -1.451 174.067 175.510 0.014 0.000 1.161 28 N CA -0.519 52.515 53.050 -0.026 0.000 0.767 28 N CB 1.727 40.148 38.487 -0.110 0.000 1.499 28 N HN -0.073 nan 8.380 nan 0.000 0.476 29 D N 0.565 120.974 120.400 0.016 0.000 2.362 29 D HA -0.011 4.617 4.640 -0.020 0.000 0.242 29 D C 1.072 177.392 176.300 0.033 0.000 1.132 29 D CA -0.026 54.011 54.000 0.061 0.000 0.907 29 D CB 1.043 41.874 40.800 0.052 0.000 1.195 29 D HN 0.517 nan 8.370 nan 0.000 0.429 30 Y N 1.352 121.640 120.300 -0.020 0.000 2.096 30 Y HA -0.386 4.152 4.550 -0.020 0.000 0.278 30 Y C 2.245 178.099 175.900 -0.078 0.000 1.192 30 Y CA 3.108 61.175 58.100 -0.056 0.000 1.143 30 Y CB -0.406 37.948 38.460 -0.176 0.000 0.963 30 Y HN 0.559 nan 8.280 nan 0.000 0.505 31 D N -1.955 118.454 120.400 0.016 0.000 2.269 31 D HA -0.098 4.530 4.640 -0.020 0.000 0.208 31 D C 2.085 178.313 176.300 -0.121 0.000 0.963 31 D CA 1.136 55.109 54.000 -0.044 0.000 0.864 31 D CB -0.703 40.118 40.800 0.035 0.000 0.936 31 D HN 0.378 nan 8.370 nan 0.000 0.505 32 S N -0.742 114.884 115.700 -0.123 0.000 2.575 32 S HA 0.229 4.687 4.470 -0.020 0.000 0.215 32 S C 0.635 175.108 174.600 -0.211 0.000 0.966 32 S CA -0.058 58.063 58.200 -0.131 0.000 0.911 32 S CB -0.305 62.846 63.200 -0.083 0.000 0.780 32 S HN 0.315 nan 8.310 nan 0.000 0.514 33 V N 2.623 122.337 119.914 -0.333 0.000 2.529 33 V HA 0.223 4.331 4.120 -0.020 0.000 0.292 33 V C 0.401 176.254 176.094 -0.402 0.000 1.028 33 V CA -0.082 61.928 62.300 -0.483 0.000 1.074 33 V CB 1.084 32.398 31.823 -0.848 0.000 0.958 33 V HN 0.356 nan 8.190 nan 0.000 0.481 34 S N 5.525 121.018 115.700 -0.345 0.000 2.438 34 S HA 0.388 4.846 4.470 -0.020 0.000 0.316 34 S C 1.050 175.458 174.600 -0.321 0.000 1.084 34 S CA -0.862 57.175 58.200 -0.272 0.000 1.107 34 S CB 0.545 63.634 63.200 -0.184 0.000 0.981 34 S HN 0.492 nan 8.310 nan 0.000 0.466 35 I N 4.640 124.994 120.570 -0.361 0.000 2.315 35 I HA -0.093 4.065 4.170 -0.020 0.000 0.248 35 I C 1.949 177.907 176.117 -0.265 0.000 1.117 35 I CA 1.032 62.039 61.300 -0.488 0.000 1.404 35 I CB -1.322 36.333 38.000 -0.575 0.000 1.071 35 I HN 0.620 nan 8.210 nan 0.000 0.419 36 N N 0.911 119.519 118.700 -0.154 0.000 2.244 36 N HA -0.177 4.551 4.740 -0.020 0.000 0.183 36 N C 1.966 177.436 175.510 -0.067 0.000 1.016 36 N CA 0.838 53.844 53.050 -0.074 0.000 0.866 36 N CB -0.362 38.097 38.487 -0.047 0.000 0.980 36 N HN 0.379 nan 8.380 nan 0.000 0.430 37 R N 0.757 121.199 120.500 -0.098 0.000 2.115 37 R HA 0.085 4.413 4.340 -0.020 0.000 0.230 37 R C 2.089 178.351 176.300 -0.063 0.000 1.111 37 R CA 0.665 56.717 56.100 -0.079 0.000 0.976 37 R CB -0.112 30.127 30.300 -0.102 0.000 0.870 37 R HN 0.134 nan 8.270 nan 0.000 0.445 38 I N 0.394 120.911 120.570 -0.089 0.000 2.142 38 I HA -0.288 3.870 4.170 -0.020 0.000 0.240 38 I C 2.434 178.574 176.117 0.039 0.000 1.078 38 I CA 1.942 63.226 61.300 -0.028 0.000 1.343 38 I CB -0.527 37.444 38.000 -0.049 0.000 1.046 38 I HN 0.391 nan 8.210 nan 0.000 0.405 39 T N -1.916 112.663 114.554 0.042 0.000 2.788 39 T HA -0.232 4.106 4.350 -0.020 0.000 0.268 39 T C 1.704 176.438 174.700 0.056 0.000 1.044 39 T CA 1.503 63.654 62.100 0.085 0.000 1.139 39 T CB -0.400 68.525 68.868 0.095 0.000 0.867 39 T HN 0.423 nan 8.240 nan 0.000 0.454 40 E N 0.613 120.829 120.200 0.025 0.000 2.047 40 E HA -0.137 4.201 4.350 -0.020 0.000 0.191 40 E C 2.718 179.329 176.600 0.019 0.000 0.987 40 E CA 0.745 57.156 56.400 0.018 0.000 0.799 40 E CB 0.118 29.819 29.700 0.001 0.000 0.752 40 E HN 0.347 nan 8.360 nan 0.000 0.449 41 R N -0.521 119.987 120.500 0.014 0.000 2.115 41 R HA 0.089 4.417 4.340 -0.020 0.000 0.226 41 R C 2.202 178.520 176.300 0.030 0.000 1.100 41 R CA 0.928 57.037 56.100 0.016 0.000 0.980 41 R CB -0.787 29.517 30.300 0.007 0.000 0.875 41 R HN 0.403 nan 8.270 nan 0.000 0.445 42 A N -0.478 122.370 122.820 0.046 0.000 2.167 42 A HA 0.346 4.654 4.320 -0.020 0.000 0.214 42 A C 1.725 179.339 177.584 0.050 0.000 1.151 42 A CA 0.798 52.868 52.037 0.056 0.000 0.735 42 A CB -0.499 18.551 19.000 0.084 0.000 0.802 42 A HN 0.777 nan 8.150 nan 0.000 0.467 43 G N -0.121 108.708 108.800 0.047 0.000 2.272 43 G HA2 -0.215 3.733 3.960 -0.020 0.000 0.280 43 G HA3 -0.215 3.733 3.960 -0.020 0.000 0.280 43 G C 0.057 174.992 174.900 0.058 0.000 1.067 43 G CA 0.547 45.674 45.100 0.044 0.000 0.902 43 G HN 1.358 nan 8.290 nan 0.000 0.500 44 I N -3.207 117.410 120.570 0.080 0.000 3.067 44 I HA 0.927 5.085 4.170 -0.020 0.000 0.312 44 I C 0.668 176.845 176.117 0.100 0.000 1.073 44 I CA -1.313 60.052 61.300 0.107 0.000 1.016 44 I CB 1.742 39.843 38.000 0.168 0.000 1.227 44 I HN 0.457 nan 8.210 nan 0.000 0.456 45 A N 2.145 125.027 122.820 0.104 0.000 2.483 45 A HA 0.169 4.477 4.320 -0.020 0.000 0.238 45 A C 0.188 177.828 177.584 0.093 0.000 1.070 45 A CA -0.147 51.940 52.037 0.083 0.000 0.770 45 A CB 0.095 19.138 19.000 0.072 0.000 1.008 45 A HN 0.784 nan 8.150 nan 0.000 0.497 46 K N 0.745 121.190 120.400 0.075 0.000 2.379 46 K HA 0.379 4.687 4.320 -0.020 0.000 0.284 46 K C 1.141 177.803 176.600 0.103 0.000 1.044 46 K CA 1.045 57.380 56.287 0.080 0.000 0.974 46 K CB -0.000 32.534 32.500 0.057 0.000 0.962 46 K HN 1.518 nan 8.250 nan 0.000 0.474 47 G N 2.077 110.966 108.800 0.148 0.000 2.175 47 G HA2 -0.318 3.630 3.960 -0.020 0.000 0.244 47 G HA3 -0.318 3.630 3.960 -0.020 0.000 0.244 47 G C 0.654 175.694 174.900 0.234 0.000 0.982 47 G CA 0.610 45.846 45.100 0.228 0.000 0.641 47 G HN 0.728 nan 8.290 nan 0.000 0.527 48 S N -0.485 115.307 115.700 0.153 0.000 2.561 48 S HA 0.236 4.694 4.470 -0.020 0.000 0.225 48 S C 1.829 176.437 174.600 0.013 0.000 0.977 48 S CA 1.036 59.271 58.200 0.059 0.000 0.926 48 S CB -0.279 62.969 63.200 0.079 0.000 0.769 48 S HN 0.951 nan 8.310 nan 0.000 0.533 49 F N 2.280 122.212 119.950 -0.029 0.000 2.161 49 F HA -0.084 4.431 4.527 -0.020 0.000 0.300 49 F C 1.520 177.214 175.800 -0.176 0.000 1.089 49 F CA 1.212 59.178 58.000 -0.057 0.000 1.282 49 F CB -0.419 38.409 39.000 -0.287 0.000 1.010 49 F HN 0.187 nan 8.300 nan 0.000 0.485 50 Y N 0.203 120.578 120.300 0.124 0.000 2.632 50 Y HA -0.036 4.502 4.550 -0.020 0.000 0.301 50 Y C 2.109 177.900 175.900 -0.183 0.000 1.172 50 Y CA 0.662 58.766 58.100 0.007 0.000 1.328 50 Y CB -0.866 37.653 38.460 0.098 0.000 1.016 50 Y HN 0.246 nan 8.280 nan 0.000 0.529 51 Q N -1.694 117.933 119.800 -0.288 0.000 2.424 51 Q HA -0.041 4.287 4.340 -0.020 0.000 0.204 51 Q C 0.581 176.204 176.000 -0.629 0.000 0.933 51 Q CA 0.743 56.265 55.803 -0.468 0.000 0.929 51 Q CB 0.167 28.540 28.738 -0.609 0.000 1.037 51 Q HN 0.602 nan 8.270 nan 0.000 0.511 52 Y N -1.927 118.153 120.300 -0.367 0.000 2.607 52 Y HA 0.216 4.754 4.550 -0.020 0.000 0.276 52 Y C 0.140 175.295 175.900 -1.241 0.000 1.117 52 Y CA -0.248 57.416 58.100 -0.726 0.000 1.273 52 Y CB 0.802 38.840 38.460 -0.703 0.000 1.282 52 Y HN -0.133 nan 8.280 nan 0.000 0.514 53 F N -1.171 118.473 119.950 -0.511 0.000 2.561 53 F HA 0.612 5.127 4.527 -0.020 0.000 0.313 53 F C 0.864 176.554 175.800 -0.183 0.000 1.126 53 F CA -1.230 56.497 58.000 -0.454 0.000 0.918 53 F CB 1.531 40.135 39.000 -0.660 0.000 1.199 53 F HN -0.132 nan 8.300 nan 0.000 0.444 54 A N 1.233 124.124 122.820 0.118 0.000 1.940 54 A HA -0.040 4.268 4.320 -0.020 0.000 0.219 54 A C 0.397 178.188 177.584 0.345 0.000 1.176 54 A CA 2.310 54.458 52.037 0.185 0.000 0.631 54 A CB -0.703 18.373 19.000 0.127 0.000 0.814 54 A HN 0.814 nan 8.150 nan 0.000 0.446 55 D N -4.303 116.316 120.400 0.364 0.000 2.677 55 D HA 0.228 4.856 4.640 -0.020 0.000 0.298 55 D C 0.271 176.852 176.300 0.468 0.000 1.250 55 D CA -0.339 53.937 54.000 0.461 0.000 0.888 55 D CB 0.498 41.486 40.800 0.314 0.000 1.397 55 D HN -0.081 nan 8.370 nan 0.000 0.461 56 K N -0.134 120.518 120.400 0.421 0.000 2.097 56 K HA -0.145 4.163 4.320 -0.020 0.000 0.206 56 K C 1.787 178.634 176.600 0.411 0.000 1.049 56 K CA 1.329 57.834 56.287 0.365 0.000 0.933 56 K CB 0.028 32.604 32.500 0.127 0.000 0.717 56 K HN 0.384 nan 8.250 nan 0.000 0.442 57 K N 0.638 121.276 120.400 0.397 0.000 2.009 57 K HA -0.209 4.099 4.320 -0.020 0.000 0.210 57 K C 1.297 178.048 176.600 0.252 0.000 1.049 57 K CA 2.242 58.734 56.287 0.341 0.000 0.929 57 K CB -0.109 32.529 32.500 0.230 0.000 0.714 57 K HN 0.131 nan 8.250 nan 0.000 0.440 58 D N 0.377 120.903 120.400 0.211 0.000 2.144 58 D HA -0.167 4.461 4.640 -0.020 0.000 0.199 58 D C 1.965 178.323 176.300 0.095 0.000 0.984 58 D CA 0.924 55.029 54.000 0.174 0.000 0.834 58 D CB -0.596 40.324 40.800 0.200 0.000 0.955 58 D HN 0.300 nan 8.370 nan 0.000 0.465 59 C N -0.142 119.106 119.300 -0.086 0.000 2.446 59 C HA -0.158 4.290 4.460 -0.020 0.000 0.277 59 C C 2.553 177.326 174.990 -0.362 0.000 1.275 59 C CA 0.320 58.973 59.018 -0.609 0.000 1.727 59 C CB -1.309 26.008 27.740 -0.705 0.000 2.010 59 C HN 0.380 nan 8.230 nan 0.000 0.486 60 Y N 0.846 120.944 120.300 -0.337 0.000 2.181 60 Y HA -0.072 4.466 4.550 -0.020 0.000 0.288 60 Y C 2.066 177.847 175.900 -0.198 0.000 1.146 60 Y CA 1.766 59.616 58.100 -0.417 0.000 1.164 60 Y CB -0.478 37.949 38.460 -0.054 0.000 0.982 60 Y HN 0.240 nan 8.280 nan 0.000 0.515 61 L N -0.890 120.313 121.223 -0.034 0.000 2.046 61 L HA -0.226 4.102 4.340 -0.020 0.000 0.208 61 L C 2.263 179.100 176.870 -0.056 0.000 1.077 61 L CA 1.923 56.735 54.840 -0.046 0.000 0.747 61 L CB -1.268 40.835 42.059 0.074 0.000 0.896 61 L HN 0.410 nan 8.230 nan 0.000 0.432 62 Y N -0.376 119.856 120.300 -0.113 0.000 2.181 62 Y HA -0.237 4.301 4.550 -0.020 0.000 0.288 62 Y C 2.193 178.031 175.900 -0.104 0.000 1.146 62 Y CA 1.601 59.674 58.100 -0.044 0.000 1.164 62 Y CB -0.234 38.242 38.460 0.026 0.000 0.982 62 Y HN 0.079 nan 8.280 nan 0.000 0.515 63 L N -0.586 120.448 121.223 -0.316 0.000 2.093 63 L HA -0.211 4.117 4.340 -0.020 0.000 0.208 63 L C 2.325 178.972 176.870 -0.373 0.000 1.085 63 L CA 0.604 55.209 54.840 -0.393 0.000 0.755 63 L CB -0.509 41.308 42.059 -0.403 0.000 0.904 63 L HN 0.271 nan 8.230 nan 0.000 0.435 64 I N 0.387 120.695 120.570 -0.437 0.000 2.252 64 I HA -0.276 3.882 4.170 -0.020 0.000 0.245 64 I C 3.132 179.128 176.117 -0.201 0.000 1.102 64 I CA 1.920 63.014 61.300 -0.343 0.000 1.385 64 I CB -1.383 36.367 38.000 -0.417 0.000 1.064 64 I HN 0.358 nan 8.210 nan 0.000 0.414 65 Q N 0.323 120.014 119.800 -0.181 0.000 2.167 65 Q HA -0.155 4.173 4.340 -0.020 0.000 0.202 65 Q C 2.195 178.113 176.000 -0.136 0.000 0.970 65 Q CA 1.390 57.123 55.803 -0.117 0.000 0.855 65 Q CB -1.094 27.610 28.738 -0.057 0.000 0.911 65 Q HN 0.452 nan 8.270 nan 0.000 0.438 66 L N 0.508 121.591 121.223 -0.234 0.000 2.093 66 L HA 0.117 4.445 4.340 -0.020 0.000 0.208 66 L C 2.577 179.405 176.870 -0.071 0.000 1.085 66 L CA 2.159 56.874 54.840 -0.208 0.000 0.755 66 L CB -0.798 41.042 42.059 -0.365 0.000 0.904 66 L HN 0.419 nan 8.230 nan 0.000 0.435 67 G N -0.591 108.173 108.800 -0.060 0.000 2.402 67 G HA2 -0.211 3.737 3.960 -0.020 0.000 0.216 67 G HA3 -0.211 3.737 3.960 -0.020 0.000 0.216 67 G C 1.633 176.545 174.900 0.020 0.000 1.162 67 G CA 1.016 46.151 45.100 0.058 0.000 0.777 67 G HN 0.434 nan 8.290 nan 0.000 0.539 68 I N 1.227 121.766 120.570 -0.052 0.000 2.179 68 I HA -0.068 4.090 4.170 -0.020 0.000 0.242 68 I C 3.347 179.412 176.117 -0.086 0.000 1.088 68 I CA 1.675 62.924 61.300 -0.086 0.000 1.357 68 I CB -0.479 37.477 38.000 -0.073 0.000 1.051 68 I HN 0.364 nan 8.210 nan 0.000 0.409 69 E N 0.489 120.660 120.200 -0.049 0.000 2.110 69 E HA -0.317 4.021 4.350 -0.020 0.000 0.193 69 E C 1.991 178.592 176.600 0.002 0.000 0.988 69 E CA 1.637 58.022 56.400 -0.024 0.000 0.804 69 E CB -0.786 28.909 29.700 -0.008 0.000 0.745 69 E HN 0.537 nan 8.360 nan 0.000 0.458 70 Q N 0.014 119.841 119.800 0.045 0.000 2.079 70 Q HA -0.068 4.260 4.340 -0.020 0.000 0.200 70 Q C 2.224 178.264 176.000 0.067 0.000 0.974 70 Q CA 2.153 58.056 55.803 0.167 0.000 0.840 70 Q CB -0.096 28.834 28.738 0.318 0.000 0.898 70 Q HN 0.569 nan 8.270 nan 0.000 0.430 71 K N -1.252 118.917 120.400 -0.384 0.000 2.057 71 K HA -0.095 4.213 4.320 -0.020 0.000 0.206 71 K C 1.835 178.229 176.600 -0.344 0.000 1.050 71 K CA 1.643 57.340 56.287 -0.983 0.000 0.935 71 K CB -0.075 31.749 32.500 -1.127 0.000 0.715 71 K HN 0.218 nan 8.250 nan 0.000 0.439 72 T N 0.585 115.030 114.554 -0.182 0.000 2.777 72 T HA -0.100 4.238 4.350 -0.020 0.000 0.266 72 T C 1.816 176.507 174.700 -0.015 0.000 1.040 72 T CA 1.288 63.337 62.100 -0.085 0.000 1.141 72 T CB -0.220 68.605 68.868 -0.070 0.000 0.868 72 T HN 0.379 nan 8.240 nan 0.000 0.444 73 A N 0.587 123.420 122.820 0.022 0.000 1.969 73 A HA 0.045 4.353 4.320 -0.020 0.000 0.218 73 A C 1.980 179.623 177.584 0.100 0.000 1.169 73 A CA 1.015 53.089 52.037 0.061 0.000 0.635 73 A CB -0.831 18.220 19.000 0.085 0.000 0.810 73 A HN 0.495 nan 8.150 nan 0.000 0.445 74 F N -0.216 119.731 119.950 -0.005 0.000 2.163 74 F HA -0.056 4.458 4.527 -0.021 0.000 0.297 74 F C 1.792 177.586 175.800 -0.010 0.000 1.094 74 F CA 1.427 59.444 58.000 0.028 0.000 1.290 74 F CB -0.118 38.968 39.000 0.145 0.000 1.017 74 F HN 0.199 nan 8.300 nan 0.000 0.483 75 L N 0.790 122.061 121.223 0.080 0.000 2.083 75 L HA -0.117 4.211 4.340 -0.020 0.000 0.209 75 L C 2.288 179.194 176.870 0.061 0.000 1.083 75 L CA 1.751 56.616 54.840 0.042 0.000 0.752 75 L CB -0.623 41.458 42.059 0.035 0.000 0.899 75 L HN 0.043 nan 8.230 nan 0.000 0.433 76 R N -1.516 118.999 120.500 0.026 0.000 2.161 76 R HA 0.003 4.331 4.340 -0.020 0.000 0.213 76 R C 2.013 178.311 176.300 -0.004 0.000 1.055 76 R CA 0.726 56.843 56.100 0.027 0.000 0.996 76 R CB -0.115 30.194 30.300 0.015 0.000 0.901 76 R HN 0.508 nan 8.270 nan 0.000 0.456 77 Q N -0.012 119.750 119.800 -0.063 0.000 2.389 77 Q HA 0.045 4.373 4.340 -0.020 0.000 0.204 77 Q C -0.050 175.866 176.000 -0.140 0.000 0.944 77 Q CA 0.530 56.274 55.803 -0.098 0.000 0.908 77 Q CB 0.630 29.297 28.738 -0.117 0.000 1.002 77 Q HN 0.130 nan 8.270 nan 0.000 0.493 78 T N 3.190 117.641 114.554 -0.173 0.000 2.851 78 T HA 0.183 4.521 4.350 -0.020 0.000 0.298 78 T C -2.390 172.376 174.700 0.111 0.000 0.977 78 T CA -1.192 60.833 62.100 -0.124 0.000 1.126 78 T CB 0.851 69.582 68.868 -0.228 0.000 0.916 78 T HN -0.017 nan 8.240 nan 0.000 0.529 79 P HA 0.150 nan 4.420 nan 0.000 0.263 79 P C -2.209 175.258 177.300 0.277 0.000 1.195 79 P CA -1.024 62.163 63.100 0.146 0.000 0.762 79 P CB -0.276 31.488 31.700 0.105 0.000 0.799 80 P HA 0.124 nan 4.420 nan 0.000 0.274 80 P C -0.724 176.315 177.300 -0.434 0.000 1.246 80 P CA -0.366 62.581 63.100 -0.255 0.000 0.795 80 P CB 0.624 32.181 31.700 -0.237 0.000 1.006 81 A N 1.097 123.333 122.820 -0.974 0.000 2.409 81 A HA 0.241 4.549 4.320 -0.020 0.000 0.262 81 A C 0.783 178.215 177.584 -0.255 0.000 1.113 81 A CA -0.085 51.615 52.037 -0.562 0.000 0.790 81 A CB -0.453 18.213 19.000 -0.556 0.000 1.046 81 A HN 0.435 nan 8.150 nan 0.000 0.496 82 S N 2.378 118.008 115.700 -0.116 0.000 3.681 82 S HA 0.479 4.937 4.470 -0.020 0.000 0.203 82 S C 0.017 174.593 174.600 -0.039 0.000 1.408 82 S CA 0.157 58.315 58.200 -0.071 0.000 0.942 82 S CB -0.749 62.429 63.200 -0.037 0.000 1.437 82 S HN 1.023 nan 8.310 nan 0.000 0.482 83 T N 0.453 114.978 114.554 -0.048 0.000 2.802 83 T HA 0.487 4.825 4.350 -0.020 0.000 0.311 83 T C 0.625 175.307 174.700 -0.031 0.000 1.405 83 T CA 0.010 62.103 62.100 -0.012 0.000 1.016 83 T CB 1.488 70.378 68.868 0.037 0.000 1.352 83 T HN 0.370 nan 8.240 nan 0.000 0.498 84 T N -0.903 113.642 114.554 -0.014 0.000 3.040 84 T HA 0.319 4.657 4.350 -0.020 0.000 0.266 84 T C 0.349 175.041 174.700 -0.014 0.000 1.005 84 T CA -0.049 62.030 62.100 -0.034 0.000 0.906 84 T CB 0.029 68.878 68.868 -0.032 0.000 1.082 84 T HN 0.526 nan 8.240 nan 0.000 0.531 88 A N -0.167 122.826 122.820 0.288 0.000 1.969 88 A HA -0.150 4.158 4.320 -0.020 0.000 0.218 88 A C 1.880 179.622 177.584 0.264 0.000 1.169 88 A CA 1.953 54.129 52.037 0.232 0.000 0.635 88 A CB -0.999 18.106 19.000 0.175 0.000 0.810 88 A HN 0.516 nan 8.150 nan 0.000 0.445 89 Y N 0.416 120.805 120.300 0.148 0.000 2.220 89 Y HA -0.060 4.476 4.550 -0.023 0.000 0.291 89 Y C 1.844 177.948 175.900 0.341 0.000 1.129 89 Y CA 1.526 59.737 58.100 0.185 0.000 1.161 89 Y CB -0.325 38.181 38.460 0.077 0.000 0.997 89 Y HN 0.189 nan 8.280 nan 0.000 0.522 90 L N 0.173 121.495 121.223 0.165 0.000 2.083 90 L HA -0.221 4.106 4.340 -0.020 0.000 0.209 90 L C 2.823 179.854 176.870 0.268 0.000 1.083 90 L CA 1.399 56.389 54.840 0.249 0.000 0.752 90 L CB -0.560 41.703 42.059 0.339 0.000 0.899 90 L HN 0.165 nan 8.230 nan 0.000 0.433 91 R N -0.206 120.418 120.500 0.208 0.000 2.075 91 R HA -0.237 4.091 4.340 -0.020 0.000 0.232 91 R C 2.154 178.519 176.300 0.108 0.000 1.126 91 R CA 1.873 58.049 56.100 0.128 0.000 0.963 91 R CB -0.633 29.751 30.300 0.141 0.000 0.858 91 R HN 0.451 nan 8.270 nan 0.000 0.435 92 W N 1.024 122.310 121.300 -0.023 0.000 2.355 92 W HA -0.227 4.419 4.660 -0.023 0.000 0.309 92 W C 1.927 178.408 176.519 -0.064 0.000 1.206 92 W CA 1.257 58.579 57.345 -0.038 0.000 1.284 92 W CB -0.467 28.985 29.460 -0.014 0.000 1.145 92 W HN 0.136 nan 8.180 nan 0.000 0.502 93 L N 0.474 121.734 121.223 0.061 0.000 2.093 93 L HA -0.116 4.212 4.340 -0.020 0.000 0.208 93 L C 2.303 179.197 176.870 0.040 0.000 1.085 93 L CA 1.664 56.491 54.840 -0.021 0.000 0.755 93 L CB -1.225 40.881 42.059 0.077 0.000 0.904 93 L HN 0.166 nan 8.230 nan 0.000 0.435 94 L N -0.797 120.422 121.223 -0.008 0.000 2.056 94 L HA -0.182 4.146 4.340 -0.020 0.000 0.207 94 L C 2.193 178.893 176.870 -0.283 0.000 1.078 94 L CA 1.793 56.401 54.840 -0.386 0.000 0.749 94 L CB -0.947 40.706 42.059 -0.677 0.000 0.901 94 L HN 0.347 nan 8.230 nan 0.000 0.433 95 D N -1.017 119.236 120.400 -0.245 0.000 2.117 95 D HA -0.152 4.476 4.640 -0.020 0.000 0.197 95 D C 2.180 178.323 176.300 -0.261 0.000 0.987 95 D CA 1.568 55.423 54.000 -0.242 0.000 0.829 95 D CB 0.278 40.952 40.800 -0.210 0.000 0.961 95 D HN 0.245 nan 8.370 nan 0.000 0.460 96 V N 0.897 120.588 119.914 -0.372 0.000 2.295 96 V HA -0.205 3.903 4.120 -0.020 0.000 0.246 96 V C 2.625 178.694 176.094 -0.042 0.000 1.049 96 V CA 2.048 64.194 62.300 -0.256 0.000 1.024 96 V CB -0.989 30.476 31.823 -0.597 0.000 0.648 96 V HN 0.263 nan 8.190 nan 0.000 0.447 97 G N -0.301 108.449 108.800 -0.084 0.000 2.440 97 G HA2 -0.247 3.701 3.960 -0.020 0.000 0.218 97 G HA3 -0.247 3.701 3.960 -0.020 0.000 0.218 97 G C 1.578 176.418 174.900 -0.099 0.000 1.154 97 G CA 1.190 46.281 45.100 -0.016 0.000 0.767 97 G HN 0.506 nan 8.290 nan 0.000 0.552 98 I N -0.009 120.414 120.570 -0.245 0.000 2.353 98 I HA -0.126 4.031 4.170 -0.020 0.000 0.248 98 I C 2.953 178.648 176.117 -0.703 0.000 1.119 98 I CA 0.771 61.761 61.300 -0.518 0.000 1.417 98 I CB -0.093 37.588 38.000 -0.531 0.000 1.078 98 I HN 0.097 nan 8.210 nan 0.000 0.421 99 Q N -0.030 119.558 119.800 -0.353 0.000 2.119 99 Q HA -0.192 4.136 4.340 -0.020 0.000 0.201 99 Q C 2.155 177.984 176.000 -0.285 0.000 0.972 99 Q CA 1.593 57.298 55.803 -0.163 0.000 0.847 99 Q CB -0.482 28.354 28.738 0.163 0.000 0.903 99 Q HN 0.473 nan 8.270 nan 0.000 0.433 100 F N 1.794 121.370 119.950 -0.623 0.000 2.171 100 F HA -0.185 4.330 4.527 -0.021 0.000 0.300 100 F C 2.456 178.014 175.800 -0.404 0.000 1.090 100 F CA 1.596 59.034 58.000 -0.936 0.000 1.293 100 F CB -0.109 38.454 39.000 -0.727 0.000 1.013 100 F HN 0.101 nan 8.300 nan 0.000 0.486 101 Q N -0.598 118.992 119.800 -0.349 0.000 2.084 101 Q HA -0.185 4.143 4.340 -0.020 0.000 0.202 101 Q C 2.196 178.158 176.000 -0.065 0.000 0.978 101 Q CA 1.739 57.402 55.803 -0.233 0.000 0.844 101 Q CB -0.299 28.371 28.738 -0.114 0.000 0.898 101 Q HN 0.393 nan 8.270 nan 0.000 0.426 102 F N -0.582 119.252 119.950 -0.194 0.000 2.234 102 F HA -0.081 4.434 4.527 -0.020 0.000 0.299 102 F C 2.181 177.897 175.800 -0.140 0.000 1.087 102 F CA 1.362 59.282 58.000 -0.132 0.000 1.340 102 F CB -0.994 37.966 39.000 -0.066 0.000 1.031 102 F HN 0.321 nan 8.300 nan 0.000 0.500 103 H N -0.657 118.337 119.070 -0.127 0.000 2.525 103 H HA 0.137 4.681 4.556 -0.020 0.000 0.275 103 H C -0.181 174.981 175.328 -0.276 0.000 0.984 103 H CA 0.872 56.817 56.048 -0.171 0.000 1.264 103 H CB -0.007 29.661 29.762 -0.157 0.000 1.432 103 H HN 0.051 nan 8.280 nan 0.000 0.549 104 N N 1.436 119.833 118.700 -0.504 0.000 2.723 104 N HA 0.114 4.842 4.740 -0.020 0.000 0.290 104 N C -2.255 173.026 175.510 -0.381 0.000 1.882 104 N CA -1.053 51.675 53.050 -0.536 0.000 0.851 104 N CB 1.670 39.671 38.487 -0.810 0.000 1.234 104 N HN 0.233 nan 8.380 nan 0.000 0.491 105 P HA -0.151 nan 4.420 nan 0.000 0.217 105 P C 0.904 178.156 177.300 -0.080 0.000 1.150 105 P CA 1.157 64.183 63.100 -0.122 0.000 0.832 105 P CB 0.500 32.150 31.700 -0.083 0.000 0.787 106 R N -0.502 119.952 120.500 -0.076 0.000 2.073 106 R HA 0.062 4.390 4.340 -0.020 0.000 0.229 106 R C 2.700 178.999 176.300 -0.002 0.000 1.120 106 R CA 0.836 56.925 56.100 -0.017 0.000 0.967 106 R CB -0.966 29.330 30.300 -0.006 0.000 0.862 106 R HN 0.189 nan 8.270 nan 0.000 0.436 107 L N 0.423 121.617 121.223 -0.048 0.000 2.046 107 L HA -0.169 4.159 4.340 -0.020 0.000 0.208 107 L C 2.674 179.564 176.870 0.034 0.000 1.077 107 L CA 1.306 56.136 54.840 -0.018 0.000 0.747 107 L CB -0.531 41.511 42.059 -0.027 0.000 0.896 107 L HN 0.268 nan 8.230 nan 0.000 0.432 108 A N -0.650 122.166 122.820 -0.007 0.000 1.902 108 A HA -0.279 4.029 4.320 -0.020 0.000 0.217 108 A C 2.186 179.846 177.584 0.126 0.000 1.181 108 A CA 1.833 53.913 52.037 0.071 0.000 0.623 108 A CB -0.491 18.495 19.000 -0.023 0.000 0.818 108 A HN 0.401 nan 8.150 nan 0.000 0.443 109 Q N 0.104 119.962 119.800 0.096 0.000 2.119 109 Q HA -0.050 4.278 4.340 -0.020 0.000 0.201 109 Q C 1.695 177.834 176.000 0.231 0.000 0.972 109 Q CA 1.744 57.644 55.803 0.163 0.000 0.847 109 Q CB -0.486 28.315 28.738 0.105 0.000 0.903 109 Q HN 0.693 nan 8.270 nan 0.000 0.433 110 I N 0.022 120.696 120.570 0.174 0.000 2.226 110 I HA -0.247 3.911 4.170 -0.020 0.000 0.245 110 I C 2.174 178.391 176.117 0.167 0.000 1.100 110 I CA 1.073 62.486 61.300 0.189 0.000 1.374 110 I CB -0.468 37.593 38.000 0.102 0.000 1.057 110 I HN 0.267 nan 8.210 nan 0.000 0.413 111 A N -0.145 122.751 122.820 0.126 0.000 1.969 111 A HA -0.257 4.051 4.320 -0.020 0.000 0.218 111 A C 2.279 179.955 177.584 0.153 0.000 1.169 111 A CA 1.330 53.430 52.037 0.105 0.000 0.635 111 A CB -0.899 18.163 19.000 0.102 0.000 0.810 111 A HN 0.529 nan 8.150 nan 0.000 0.445 112 Y N 1.584 121.944 120.300 0.100 0.000 2.200 112 Y HA -0.220 4.317 4.550 -0.021 0.000 0.290 112 Y C 2.359 178.362 175.900 0.172 0.000 1.137 112 Y CA 2.262 60.440 58.100 0.129 0.000 1.163 112 Y CB -0.177 38.380 38.460 0.161 0.000 0.988 112 Y HN 0.445 nan 8.280 nan 0.000 0.518 113 K N -0.047 120.488 120.400 0.225 0.000 2.211 113 K HA -0.036 4.272 4.320 -0.020 0.000 0.203 113 K C 2.068 178.725 176.600 0.095 0.000 1.050 113 K CA 1.200 57.597 56.287 0.183 0.000 0.945 113 K CB -0.570 32.083 32.500 0.255 0.000 0.732 113 K HN 0.231 nan 8.250 nan 0.000 0.451 114 A N 1.788 124.663 122.820 0.092 0.000 2.070 114 A HA -0.030 4.278 4.320 -0.020 0.000 0.220 114 A C 2.101 179.617 177.584 -0.113 0.000 1.159 114 A CA 0.968 53.041 52.037 0.059 0.000 0.656 114 A CB -0.581 18.482 19.000 0.105 0.000 0.800 114 A HN 0.322 nan 8.150 nan 0.000 0.453 115 L N -2.499 118.539 121.223 -0.309 0.000 2.201 115 L HA -0.142 4.186 4.340 -0.020 0.000 0.212 115 L C 2.085 178.527 176.870 -0.714 0.000 1.105 115 L CA 1.139 55.608 54.840 -0.619 0.000 0.775 115 L CB -0.304 41.148 42.059 -1.010 0.000 0.913 115 L HN 0.571 nan 8.230 nan 0.000 0.440 116 Y N -2.312 117.912 120.300 -0.126 0.000 2.664 116 Y HA 0.178 4.715 4.550 -0.021 0.000 0.278 116 Y C 0.766 176.636 175.900 -0.050 0.000 1.130 116 Y CA -1.171 56.873 58.100 -0.092 0.000 1.260 116 Y CB -0.057 38.334 38.460 -0.115 0.000 1.369 116 Y HN -0.062 nan 8.280 nan 0.000 0.499 117 D N 1.341 121.806 120.400 0.108 0.000 2.362 117 D HA -0.005 4.623 4.640 -0.020 0.000 0.242 117 D C -0.346 175.957 176.300 0.004 0.000 1.132 117 D CA 0.011 54.051 54.000 0.067 0.000 0.907 117 D CB 0.541 41.393 40.800 0.086 0.000 1.195 117 D HN 0.064 nan 8.370 nan 0.000 0.429 118 D N 1.607 122.002 120.400 -0.008 0.000 2.455 118 D HA 0.083 4.711 4.640 -0.020 0.000 0.234 118 D C -0.675 175.536 176.300 -0.148 0.000 1.224 118 D CA -0.258 53.711 54.000 -0.052 0.000 0.999 118 D CB -0.106 40.679 40.800 -0.024 0.000 1.072 118 D HN 0.108 nan 8.370 nan 0.000 0.514 119 V N 2.145 121.929 119.914 -0.217 0.000 2.630 119 V HA 0.659 4.767 4.120 -0.020 0.000 0.305 119 V C -2.443 173.410 176.094 -0.402 0.000 1.046 119 V CA -1.931 60.075 62.300 -0.490 0.000 0.934 119 V CB 1.555 33.096 31.823 -0.471 0.000 1.003 119 V HN 0.254 nan 8.190 nan 0.000 0.451 120 P HA 0.512 nan 4.420 nan 0.000 0.251 120 P C -0.921 176.323 177.300 -0.093 0.000 1.718 120 P CA -0.029 62.911 63.100 -0.268 0.000 1.119 120 P CB 0.315 31.853 31.700 -0.270 0.000 1.762 121 L N 4.590 125.797 121.223 -0.027 0.000 2.342 121 L HA 0.559 4.887 4.340 -0.020 0.000 0.271 121 L C -1.940 174.942 176.870 0.020 0.000 1.008 121 L CA -2.406 52.456 54.840 0.037 0.000 0.818 121 L CB 1.614 43.712 42.059 0.066 0.000 1.296 121 L HN 0.109 nan 8.230 nan 0.000 0.427 122 P HA 0.134 nan 4.420 nan 0.000 0.270 122 P C 0.279 177.591 177.300 0.019 0.000 1.223 122 P CA -0.328 62.785 63.100 0.023 0.000 0.785 122 P CB 0.770 32.486 31.700 0.027 0.000 0.923 123 A N 2.195 125.025 122.820 0.017 0.000 1.903 123 A HA -0.253 4.055 4.320 -0.020 0.000 0.219 123 A C 1.909 179.506 177.584 0.022 0.000 1.191 123 A CA 1.997 54.044 52.037 0.018 0.000 0.638 123 A CB -1.057 17.951 19.000 0.013 0.000 0.823 123 A HN 0.744 nan 8.150 nan 0.000 0.451 124 E N 0.237 120.448 120.200 0.019 0.000 2.106 124 E HA -0.086 4.252 4.350 -0.020 0.000 0.192 124 E C 0.717 177.328 176.600 0.019 0.000 0.984 124 E CA 1.315 57.726 56.400 0.019 0.000 0.806 124 E CB -1.253 28.456 29.700 0.015 0.000 0.750 124 E HN 0.454 nan 8.360 nan 0.000 0.458 128 V N 2.050 121.996 119.914 0.053 0.000 2.343 128 V HA -0.181 3.927 4.120 -0.020 0.000 0.247 128 V C 2.114 178.210 176.094 0.004 0.000 1.051 128 V CA 1.856 64.172 62.300 0.027 0.000 1.036 128 V CB -0.544 31.280 31.823 0.002 0.000 0.654 128 V HN 0.418 nan 8.190 nan 0.000 0.451 129 I N 0.055 120.617 120.570 -0.014 0.000 2.179 129 I HA -0.173 3.985 4.170 -0.020 0.000 0.242 129 I C 2.548 178.612 176.117 -0.088 0.000 1.088 129 I CA 1.842 63.116 61.300 -0.042 0.000 1.357 129 I CB -0.966 37.009 38.000 -0.041 0.000 1.051 129 I HN 0.313 nan 8.210 nan 0.000 0.409 130 R N -0.895 119.518 120.500 -0.145 0.000 2.254 130 R HA 0.025 4.353 4.340 -0.020 0.000 0.195 130 R C 1.171 177.143 176.300 -0.548 0.000 0.957 130 R CA 0.489 56.374 56.100 -0.358 0.000 1.024 130 R CB 0.131 30.163 30.300 -0.447 0.000 0.952 130 R HN 0.501 nan 8.270 nan 0.000 0.484 131 H N -2.200 116.881 119.070 0.017 0.000 3.233 131 H HA 0.211 4.755 4.556 -0.021 0.000 0.263 131 H C 1.610 177.011 175.328 0.120 0.000 1.168 131 H CA 0.160 56.247 56.048 0.066 0.000 1.159 131 H CB 0.963 30.743 29.762 0.030 0.000 1.593 131 H HN 0.188 nan 8.280 nan 0.000 0.580 132 G N 0.785 109.667 108.800 0.136 0.000 2.453 132 G HA2 -0.304 3.644 3.960 -0.020 0.000 0.215 132 G HA3 -0.304 3.644 3.960 -0.020 0.000 0.215 132 G C 1.877 176.813 174.900 0.061 0.000 1.201 132 G CA 1.283 46.431 45.100 0.081 0.000 0.784 132 G HN 0.460 nan 8.290 nan 0.000 0.545 133 S N 0.436 116.157 115.700 0.036 0.000 2.368 133 S HA -0.102 4.356 4.470 -0.020 0.000 0.225 133 S C 2.148 176.753 174.600 0.008 0.000 1.030 133 S CA 1.358 59.515 58.200 -0.071 0.000 0.999 133 S CB -0.617 62.586 63.200 0.004 0.000 0.844 133 S HN 0.337 nan 8.310 nan 0.000 0.459 134 F N 3.238 123.263 119.950 0.125 0.000 2.095 134 F HA -0.035 4.481 4.527 -0.019 0.000 0.298 134 F C 2.544 178.442 175.800 0.163 0.000 1.104 134 F CA 1.147 59.285 58.000 0.231 0.000 1.232 134 F CB -0.853 38.274 39.000 0.212 0.000 0.987 134 F HN 0.278 nan 8.300 nan 0.000 0.475 135 A N -0.755 122.226 122.820 0.270 0.000 1.933 135 A HA -0.250 4.058 4.320 -0.020 0.000 0.218 135 A C 2.083 179.677 177.584 0.015 0.000 1.175 135 A CA 1.691 53.813 52.037 0.142 0.000 0.628 135 A CB -1.599 17.511 19.000 0.184 0.000 0.814 135 A HN 0.648 nan 8.150 nan 0.000 0.444 136 Y N -0.572 119.628 120.300 -0.166 0.000 2.200 136 Y HA -0.143 4.396 4.550 -0.018 0.000 0.290 136 Y C 1.858 177.606 175.900 -0.253 0.000 1.137 136 Y CA 1.540 59.491 58.100 -0.247 0.000 1.163 136 Y CB -0.449 37.793 38.460 -0.362 0.000 0.988 136 Y HN 0.274 nan 8.280 nan 0.000 0.518 137 F N 0.694 120.514 119.950 -0.215 0.000 2.171 137 F HA -0.135 4.383 4.527 -0.016 0.000 0.300 137 F C 2.523 178.107 175.800 -0.360 0.000 1.090 137 F CA 1.763 59.557 58.000 -0.343 0.000 1.293 137 F CB -0.863 37.944 39.000 -0.321 0.000 1.013 137 F HN -0.029 nan 8.300 nan 0.000 0.486 138 K N 0.284 120.549 120.400 -0.224 0.000 2.057 138 K HA -0.253 4.055 4.320 -0.020 0.000 0.207 138 K C 2.241 178.743 176.600 -0.163 0.000 1.049 138 K CA 1.524 57.668 56.287 -0.239 0.000 0.931 138 K CB -0.242 32.082 32.500 -0.292 0.000 0.714 138 K HN 0.317 nan 8.250 nan 0.000 0.440 139 Q N 0.535 120.228 119.800 -0.178 0.000 2.084 139 Q HA -0.158 4.170 4.340 -0.020 0.000 0.202 139 Q C 2.128 178.000 176.000 -0.213 0.000 0.978 139 Q CA 1.365 57.066 55.803 -0.170 0.000 0.844 139 Q CB -0.013 28.625 28.738 -0.166 0.000 0.898 139 Q HN 0.360 nan 8.270 nan 0.000 0.426 140 L N -0.265 120.775 121.223 -0.305 0.000 2.046 140 L HA -0.172 4.156 4.340 -0.020 0.000 0.208 140 L C 2.406 179.168 176.870 -0.179 0.000 1.077 140 L CA 0.744 55.420 54.840 -0.273 0.000 0.747 140 L CB -0.384 41.495 42.059 -0.300 0.000 0.896 140 L HN 0.133 nan 8.230 nan 0.000 0.432 141 V N -0.241 119.586 119.914 -0.145 0.000 2.358 141 V HA -0.249 3.859 4.120 -0.020 0.000 0.246 141 V C 2.325 178.372 176.094 -0.080 0.000 1.047 141 V CA 1.672 63.910 62.300 -0.103 0.000 1.035 141 V CB -0.453 31.322 31.823 -0.080 0.000 0.658 141 V HN 0.432 nan 8.190 nan 0.000 0.452 142 E N -0.328 119.822 120.200 -0.083 0.000 2.110 142 E HA -0.266 4.072 4.350 -0.020 0.000 0.193 142 E C 2.359 178.922 176.600 -0.062 0.000 0.988 142 E CA 1.292 57.656 56.400 -0.061 0.000 0.804 142 E CB -0.121 29.545 29.700 -0.057 0.000 0.745 142 E HN 0.656 nan 8.360 nan 0.000 0.458 143 Q N -0.459 119.289 119.800 -0.086 0.000 2.079 143 Q HA -0.108 4.220 4.340 -0.020 0.000 0.200 143 Q C 2.338 178.295 176.000 -0.072 0.000 0.974 143 Q CA 1.271 57.024 55.803 -0.084 0.000 0.840 143 Q CB -0.176 28.493 28.738 -0.114 0.000 0.898 143 Q HN 0.341 nan 8.270 nan 0.000 0.430 144 G N 0.695 109.446 108.800 -0.081 0.000 2.422 144 G HA2 -0.207 3.741 3.960 -0.020 0.000 0.218 144 G HA3 -0.207 3.741 3.960 -0.020 0.000 0.218 144 G C 1.376 176.262 174.900 -0.025 0.000 1.146 144 G CA 0.534 45.597 45.100 -0.061 0.000 0.769 144 G HN 0.217 nan 8.290 nan 0.000 0.547 145 I N 1.222 121.778 120.570 -0.023 0.000 2.286 145 I HA -0.083 4.075 4.170 -0.020 0.000 0.245 145 I C 3.250 179.362 176.117 -0.009 0.000 1.104 145 I CA 0.850 62.146 61.300 -0.006 0.000 1.397 145 I CB -0.169 37.828 38.000 -0.005 0.000 1.072 145 I HN 0.217 nan 8.210 nan 0.000 0.417 146 A N 1.461 124.269 122.820 -0.019 0.000 1.902 146 A HA -0.254 4.054 4.320 -0.020 0.000 0.217 146 A C 1.700 179.275 177.584 -0.016 0.000 1.181 146 A CA 2.236 54.262 52.037 -0.019 0.000 0.623 146 A CB -0.808 18.176 19.000 -0.027 0.000 0.818 146 A HN 0.609 nan 8.150 nan 0.000 0.443 147 D N -2.509 117.879 120.400 -0.020 0.000 2.328 147 D HA 0.331 4.959 4.640 -0.020 0.000 0.226 147 D C 1.088 177.386 176.300 -0.004 0.000 1.066 147 D CA 0.793 54.783 54.000 -0.015 0.000 0.861 147 D CB -0.485 40.301 40.800 -0.024 0.000 0.912 147 D HN 0.699 nan 8.370 nan 0.000 0.521 148 G N 0.165 108.966 108.800 0.002 0.000 2.168 148 G HA2 -0.383 3.565 3.960 -0.020 0.000 0.263 148 G HA3 -0.383 3.565 3.960 -0.020 0.000 0.263 148 G C 1.256 176.170 174.900 0.024 0.000 0.977 148 G CA 0.884 45.991 45.100 0.012 0.000 0.659 148 G HN 0.633 nan 8.290 nan 0.000 0.533 149 S N -0.994 114.724 115.700 0.029 0.000 2.414 149 S HA 0.410 4.868 4.470 -0.020 0.000 0.227 149 S C 1.250 175.903 174.600 0.088 0.000 1.022 149 S CA 0.701 58.935 58.200 0.057 0.000 0.958 149 S CB 0.164 63.398 63.200 0.056 0.000 0.797 149 S HN 0.568 nan 8.310 nan 0.000 0.493 150 L N 1.795 123.061 121.223 0.072 0.000 2.387 150 L HA 0.469 4.797 4.340 -0.020 0.000 0.266 150 L C -0.039 176.869 176.870 0.062 0.000 1.059 150 L CA -1.269 53.626 54.840 0.093 0.000 0.801 150 L CB 1.119 43.224 42.059 0.077 0.000 1.223 150 L HN -0.041 nan 8.230 nan 0.000 0.456 151 V N 2.919 122.871 119.914 0.063 0.000 2.584 151 V HA -0.059 4.049 4.120 -0.020 0.000 0.303 151 V C -1.018 175.096 176.094 0.033 0.000 1.035 151 V CA -0.522 61.804 62.300 0.044 0.000 1.172 151 V CB 0.414 32.263 31.823 0.043 0.000 0.896 151 V HN 0.750 nan 8.190 nan 0.000 0.486 152 P HA -0.153 nan 4.420 nan 0.000 0.217 152 P C 0.864 178.175 177.300 0.018 0.000 1.150 152 P CA 1.511 64.622 63.100 0.019 0.000 0.832 152 P CB 0.101 31.810 31.700 0.015 0.000 0.787 153 D N -1.491 118.921 120.400 0.020 0.000 2.349 153 D HA 0.032 4.660 4.640 -0.020 0.000 0.224 153 D C 0.724 177.039 176.300 0.025 0.000 1.029 153 D CA -0.335 53.677 54.000 0.020 0.000 0.879 153 D CB -0.715 40.096 40.800 0.019 0.000 0.906 153 D HN 0.021 nan 8.370 nan 0.000 0.528 154 L N 1.453 122.693 121.223 0.029 0.000 2.499 154 L HA 0.124 4.452 4.340 -0.020 0.000 0.273 154 L C -0.332 176.557 176.870 0.032 0.000 1.195 154 L CA 0.188 55.049 54.840 0.035 0.000 0.882 154 L CB 0.603 42.687 42.059 0.041 0.000 1.133 154 L HN -0.023 nan 8.230 nan 0.000 0.483 155 D N 3.567 123.991 120.400 0.040 0.000 2.339 155 D HA 0.363 4.991 4.640 -0.020 0.000 0.241 155 D C 1.003 177.329 176.300 0.044 0.000 1.183 155 D CA 0.512 54.537 54.000 0.042 0.000 0.859 155 D CB 1.444 42.274 40.800 0.050 0.000 1.067 155 D HN 0.735 nan 8.370 nan 0.000 0.484 156 A N 4.020 126.855 122.820 0.026 0.000 1.908 156 A HA -0.230 4.078 4.320 -0.020 0.000 0.218 156 A C 1.930 179.513 177.584 -0.002 0.000 1.181 156 A CA 1.514 53.549 52.037 -0.002 0.000 0.627 156 A CB -0.456 18.532 19.000 -0.020 0.000 0.818 156 A HN 0.799 nan 8.150 nan 0.000 0.445 157 D N -0.897 119.541 120.400 0.063 0.000 2.097 157 D HA -0.131 4.497 4.640 -0.020 0.000 0.195 157 D C 1.830 178.282 176.300 0.252 0.000 0.989 157 D CA 1.930 56.038 54.000 0.180 0.000 0.827 157 D CB -0.050 40.897 40.800 0.245 0.000 0.966 157 D HN 0.382 nan 8.370 nan 0.000 0.456 158 T N 0.555 115.220 114.554 0.185 0.000 2.708 158 T HA -0.067 4.271 4.350 -0.020 0.000 0.266 158 T C 2.039 176.884 174.700 0.241 0.000 1.037 158 T CA 1.603 63.836 62.100 0.222 0.000 1.146 158 T CB -0.362 68.588 68.868 0.136 0.000 0.865 158 T HN 0.258 nan 8.240 nan 0.000 0.435 159 A N 1.408 124.300 122.820 0.120 0.000 1.933 159 A HA 0.182 4.490 4.320 -0.020 0.000 0.218 159 A C 2.624 180.203 177.584 -0.008 0.000 1.175 159 A CA 1.759 53.832 52.037 0.061 0.000 0.628 159 A CB -1.025 17.992 19.000 0.029 0.000 0.814 159 A HN 0.506 nan 8.150 nan 0.000 0.444 160 A N -0.988 121.795 122.820 -0.062 0.000 1.930 160 A HA -0.001 4.307 4.320 -0.020 0.000 0.217 160 A C 2.011 179.589 177.584 -0.010 0.000 1.175 160 A CA 1.528 53.428 52.037 -0.228 0.000 0.627 160 A CB -0.705 17.860 19.000 -0.725 0.000 0.815 160 A HN 0.781 nan 8.150 nan 0.000 0.443 161 F N 1.007 121.078 119.950 0.202 0.000 2.102 161 F HA -0.168 4.345 4.527 -0.023 0.000 0.298 161 F C 2.099 177.991 175.800 0.153 0.000 1.105 161 F CA 2.102 60.313 58.000 0.353 0.000 1.239 161 F CB -0.531 38.658 39.000 0.315 0.000 0.991 161 F HN 0.017 nan 8.300 nan 0.000 0.474 162 V N 1.118 120.921 119.914 -0.185 0.000 2.295 162 V HA -0.308 3.799 4.120 -0.020 0.000 0.246 162 V C 2.556 178.496 176.094 -0.256 0.000 1.049 162 V CA 2.104 64.234 62.300 -0.282 0.000 1.024 162 V CB -0.862 30.942 31.823 -0.031 0.000 0.648 162 V HN 0.425 nan 8.190 nan 0.000 0.447 163 L N 0.149 121.198 121.223 -0.290 0.000 2.017 163 L HA -0.190 4.138 4.340 -0.020 0.000 0.208 163 L C 2.459 178.989 176.870 -0.566 0.000 1.073 163 L CA 2.123 56.647 54.840 -0.527 0.000 0.745 163 L CB -0.757 40.680 42.059 -1.037 0.000 0.894 163 L HN 0.412 nan 8.230 nan 0.000 0.432 164 N N 0.058 118.528 118.700 -0.383 0.000 2.069 164 N HA -0.183 4.545 4.740 -0.020 0.000 0.191 164 N C 1.788 177.337 175.510 0.065 0.000 1.031 164 N CA 1.803 54.875 53.050 0.037 0.000 0.852 164 N CB -0.102 38.585 38.487 0.333 0.000 1.018 164 N HN 0.258 nan 8.380 nan 0.000 0.423 165 V N -2.045 117.805 119.914 -0.106 0.000 2.427 165 V HA -0.083 4.025 4.120 -0.020 0.000 0.248 165 V C 2.097 178.195 176.094 0.006 0.000 1.051 165 V CA 1.545 63.796 62.300 -0.081 0.000 1.048 165 V CB -0.885 30.768 31.823 -0.282 0.000 0.666 165 V HN 0.121 nan 8.190 nan 0.000 0.456 166 V N -0.254 119.657 119.914 -0.005 0.000 2.270 166 V HA -0.145 3.963 4.120 -0.020 0.000 0.245 166 V C 2.443 178.599 176.094 0.103 0.000 1.043 166 V CA 2.427 64.748 62.300 0.035 0.000 1.014 166 V CB -0.886 30.952 31.823 0.024 0.000 0.645 166 V HN 0.473 nan 8.190 nan 0.000 0.447 167 F N 0.855 120.783 119.950 -0.036 0.000 2.161 167 F HA -0.175 4.337 4.527 -0.025 0.000 0.300 167 F C 2.569 178.429 175.800 0.100 0.000 1.089 167 F CA 1.970 60.001 58.000 0.050 0.000 1.282 167 F CB -1.096 37.994 39.000 0.149 0.000 1.010 167 F HN 0.109 nan 8.300 nan 0.000 0.485 168 T N -1.086 113.649 114.554 0.302 0.000 2.857 168 T HA -0.098 4.240 4.350 -0.020 0.000 0.266 168 T C 1.668 176.523 174.700 0.257 0.000 1.048 168 T CA 1.301 63.575 62.100 0.290 0.000 1.139 168 T CB -0.043 68.999 68.868 0.290 0.000 0.874 168 T HN 0.166 nan 8.240 nan 0.000 0.455 169 E N 0.314 120.625 120.200 0.184 0.000 2.431 169 E HA 0.194 4.532 4.350 -0.020 0.000 0.200 169 E C 1.932 178.581 176.600 0.082 0.000 0.995 169 E CA -0.078 56.407 56.400 0.140 0.000 0.915 169 E CB -0.138 29.642 29.700 0.134 0.000 0.930 169 E HN 0.255 nan 8.360 nan 0.000 0.496 170 L N 1.522 122.775 121.223 0.049 0.000 2.012 170 L HA -0.079 4.249 4.340 -0.020 0.000 0.210 170 L C 2.148 179.068 176.870 0.082 0.000 1.073 170 L CA 2.342 57.210 54.840 0.046 0.000 0.748 170 L CB -1.060 40.973 42.059 -0.043 0.000 0.891 170 L HN 0.154 nan 8.230 nan 0.000 0.431 171 G N -0.711 108.105 108.800 0.026 0.000 2.476 171 G HA2 -0.350 3.598 3.960 -0.020 0.000 0.218 171 G HA3 -0.350 3.598 3.960 -0.020 0.000 0.218 171 G C 1.456 176.441 174.900 0.142 0.000 1.164 171 G CA 0.972 46.104 45.100 0.054 0.000 0.768 171 G HN 0.492 nan 8.290 nan 0.000 0.560 172 N N 0.135 118.864 118.700 0.049 0.000 2.166 172 N HA -0.109 4.619 4.740 -0.020 0.000 0.186 172 N C 1.886 177.437 175.510 0.068 0.000 1.019 172 N CA 1.427 54.484 53.050 0.012 0.000 0.856 172 N CB -0.540 37.889 38.487 -0.098 0.000 0.993 172 N HN 0.533 nan 8.380 nan 0.000 0.426 173 H N 1.004 120.082 119.070 0.013 0.000 2.357 173 H HA 0.136 4.681 4.556 -0.019 0.000 0.301 173 H C 2.108 177.452 175.328 0.026 0.000 1.082 173 H CA 1.054 57.105 56.048 0.005 0.000 1.342 173 H CB -0.250 29.514 29.762 0.003 0.000 1.389 173 H HN 0.063 nan 8.280 nan 0.000 0.511 174 L N -0.347 120.931 121.223 0.091 0.000 2.012 174 L HA -0.188 4.139 4.340 -0.020 0.000 0.210 174 L C 2.439 179.393 176.870 0.141 0.000 1.073 174 L CA 1.496 56.455 54.840 0.198 0.000 0.748 174 L CB -0.468 41.807 42.059 0.361 0.000 0.891 174 L HN 0.318 nan 8.230 nan 0.000 0.431 175 I N -0.283 120.337 120.570 0.083 0.000 2.179 175 I HA -0.315 3.843 4.170 -0.020 0.000 0.242 175 I C 2.676 178.743 176.117 -0.083 0.000 1.088 175 I CA 1.505 62.789 61.300 -0.026 0.000 1.357 175 I CB -0.341 37.634 38.000 -0.043 0.000 1.051 175 I HN 0.332 nan 8.210 nan 0.000 0.409 176 E N 0.998 121.127 120.200 -0.119 0.000 2.118 176 E HA -0.291 4.047 4.350 -0.020 0.000 0.195 176 E C 2.388 178.833 176.600 -0.258 0.000 0.992 176 E CA 1.338 57.642 56.400 -0.159 0.000 0.804 176 E CB 0.027 29.647 29.700 -0.134 0.000 0.741 176 E HN 0.312 nan 8.360 nan 0.000 0.458 177 R N -1.132 119.107 120.500 -0.434 0.000 2.062 177 R HA -0.055 4.273 4.340 -0.020 0.000 0.226 177 R C 1.710 177.642 176.300 -0.613 0.000 1.125 177 R CA 1.322 57.031 56.100 -0.652 0.000 0.966 177 R CB 0.003 29.672 30.300 -1.051 0.000 0.861 177 R HN 0.166 nan 8.270 nan 0.000 0.433 178 F N 0.001 119.877 119.950 -0.123 0.000 2.559 178 F HA 0.391 4.904 4.527 -0.022 0.000 0.286 178 F C 0.823 176.564 175.800 -0.099 0.000 1.108 178 F CA -0.157 57.787 58.000 -0.093 0.000 1.436 178 F CB 0.044 38.999 39.000 -0.075 0.000 1.130 178 F HN -0.059 nan 8.300 nan 0.000 0.584 179 A N 1.010 123.848 122.820 0.030 0.000 2.347 179 A HA 0.580 4.888 4.320 -0.020 0.000 0.287 179 A C 1.274 178.830 177.584 -0.047 0.000 1.199 179 A CA 0.386 52.401 52.037 -0.036 0.000 0.851 179 A CB -0.261 18.680 19.000 -0.097 0.000 1.118 179 A HN 0.231 nan 8.150 nan 0.000 0.525 180 V N 2.912 122.803 119.914 -0.037 0.000 2.239 180 V HA -0.052 4.056 4.120 -0.020 0.000 0.242 180 V C 1.242 177.309 176.094 -0.044 0.000 1.038 180 V CA 2.053 64.330 62.300 -0.038 0.000 1.002 180 V CB -0.361 31.445 31.823 -0.028 0.000 0.641 180 V HN 0.855 nan 8.190 nan 0.000 0.449 181 N N 0.752 119.425 118.700 -0.046 0.000 2.800 181 N HA 0.237 4.965 4.740 -0.020 0.000 0.240 181 N C -2.010 173.464 175.510 -0.059 0.000 1.096 181 N CA -1.277 51.745 53.050 -0.047 0.000 0.877 181 N CB 1.771 40.235 38.487 -0.039 0.000 1.138 181 N HN 0.310 nan 8.380 nan 0.000 0.509 182 P HA -0.113 nan 4.420 nan 0.000 0.218 182 P C 1.233 178.482 177.300 -0.085 0.000 1.148 182 P CA 0.816 63.860 63.100 -0.092 0.000 0.822 182 P CB 0.323 31.967 31.700 -0.093 0.000 0.784 183 A N 0.813 123.595 122.820 -0.063 0.000 1.859 183 A HA -0.263 4.045 4.320 -0.020 0.000 0.217 183 A C 2.416 179.967 177.584 -0.055 0.000 1.198 183 A CA 2.339 54.343 52.037 -0.054 0.000 0.629 183 A CB -1.551 17.425 19.000 -0.040 0.000 0.830 183 A HN 0.263 nan 8.150 nan 0.000 0.446 184 E N -1.094 119.076 120.200 -0.050 0.000 2.107 184 E HA -0.116 4.222 4.350 -0.020 0.000 0.191 184 E C 1.868 178.434 176.600 -0.056 0.000 0.982 184 E CA 0.852 57.224 56.400 -0.046 0.000 0.809 184 E CB -0.164 29.513 29.700 -0.037 0.000 0.756 184 E HN 0.405 nan 8.360 nan 0.000 0.459 185 L N 0.545 121.726 121.223 -0.069 0.000 2.046 185 L HA -0.137 4.191 4.340 -0.020 0.000 0.208 185 L C 1.992 178.801 176.870 -0.103 0.000 1.077 185 L CA 1.523 56.312 54.840 -0.085 0.000 0.747 185 L CB -0.219 41.778 42.059 -0.103 0.000 0.896 185 L HN 0.237 nan 8.230 nan 0.000 0.432 186 L N -1.308 119.847 121.223 -0.115 0.000 2.131 186 L HA -0.124 4.204 4.340 -0.020 0.000 0.206 186 L C 2.715 179.533 176.870 -0.087 0.000 1.087 186 L CA 1.067 55.836 54.840 -0.119 0.000 0.767 186 L CB -0.447 41.536 42.059 -0.126 0.000 0.917 186 L HN 0.235 nan 8.230 nan 0.000 0.441 187 R N 0.172 120.629 120.500 -0.071 0.000 2.066 187 R HA -0.137 4.191 4.340 -0.020 0.000 0.232 187 R C 2.011 178.284 176.300 -0.045 0.000 1.131 187 R CA 1.266 57.332 56.100 -0.058 0.000 0.955 187 R CB 0.063 30.336 30.300 -0.046 0.000 0.851 187 R HN 0.257 nan 8.270 nan 0.000 0.432 188 E N -0.773 119.402 120.200 -0.041 0.000 2.358 188 E HA 0.001 4.339 4.350 -0.020 0.000 0.195 188 E C 0.990 177.576 176.600 -0.022 0.000 1.010 188 E CA 0.951 57.334 56.400 -0.028 0.000 0.856 188 E CB 0.340 30.024 29.700 -0.027 0.000 0.795 188 E HN 0.657 nan 8.360 nan 0.000 0.504 189 G N 0.681 109.463 108.800 -0.031 0.000 2.132 189 G HA2 -0.253 3.695 3.960 -0.020 0.000 0.228 189 G HA3 -0.253 3.695 3.960 -0.020 0.000 0.228 189 G C 0.929 175.817 174.900 -0.019 0.000 1.000 189 G CA 0.289 45.381 45.100 -0.013 0.000 0.693 189 G HN 0.455 nan 8.290 nan 0.000 0.515 190 G N -0.151 108.624 108.800 -0.041 0.000 2.920 190 G HA2 0.253 4.201 3.960 -0.020 0.000 0.208 190 G HA3 0.253 4.201 3.960 -0.020 0.000 0.208 190 G C 1.533 176.392 174.900 -0.068 0.000 1.159 190 G CA 1.000 46.074 45.100 -0.044 0.000 0.784 190 G HN 0.717 nan 8.290 nan 0.000 0.535 191 I N 1.814 122.319 120.570 -0.108 0.000 2.423 191 I HA -0.180 3.978 4.170 -0.020 0.000 0.254 191 I C 2.764 178.821 176.117 -0.101 0.000 1.151 191 I CA 1.217 62.404 61.300 -0.189 0.000 1.421 191 I CB 0.123 37.889 38.000 -0.390 0.000 1.079 191 I HN 0.109 nan 8.210 nan 0.000 0.431 192 V N -1.575 118.326 119.914 -0.022 0.000 2.720 192 V HA -0.201 3.907 4.120 -0.020 0.000 0.256 192 V C 2.096 178.186 176.094 -0.006 0.000 1.082 192 V CA 1.663 63.977 62.300 0.023 0.000 1.101 192 V CB -1.268 30.579 31.823 0.041 0.000 0.693 192 V HN 0.431 nan 8.190 nan 0.000 0.479 193 L N -0.643 120.562 121.223 -0.030 0.000 2.552 193 L HA 0.153 4.481 4.340 -0.020 0.000 0.227 193 L C 2.090 178.923 176.870 -0.061 0.000 1.146 193 L CA 0.771 55.589 54.840 -0.037 0.000 0.858 193 L CB -0.303 41.736 42.059 -0.034 0.000 0.969 193 L HN 0.332 nan 8.230 nan 0.000 0.451 194 L N -1.427 119.748 121.223 -0.081 0.000 2.607 194 L HA 0.000 4.328 4.340 -0.020 0.000 0.228 194 L C 2.524 179.289 176.870 -0.174 0.000 1.123 194 L CA -0.095 54.660 54.840 -0.142 0.000 0.890 194 L CB -0.060 41.915 42.059 -0.140 0.000 1.103 194 L HN 0.134 nan 8.230 nan 0.000 0.468 195 Q N 1.259 121.011 119.800 -0.080 0.000 2.112 195 Q HA -0.161 4.167 4.340 -0.020 0.000 0.206 195 Q C -0.460 175.477 176.000 -0.104 0.000 0.987 195 Q CA 2.078 57.849 55.803 -0.055 0.000 0.858 195 Q CB -1.256 27.480 28.738 -0.004 0.000 0.905 195 Q HN 0.454 nan 8.270 nan 0.000 0.420 196 P HA 0.011 nan 4.420 nan 0.000 0.215 196 P C 0.403 177.607 177.300 -0.159 0.000 1.153 196 P CA 1.661 64.700 63.100 -0.102 0.000 0.853 196 P CB -0.464 31.189 31.700 -0.078 0.000 0.788 200 R N 1.711 122.196 120.500 -0.026 0.000 2.148 200 R HA 0.090 4.418 4.340 -0.020 0.000 0.227 200 R C 1.270 177.589 176.300 0.031 0.000 1.103 200 R CA 1.483 57.585 56.100 0.004 0.000 0.983 200 R CB -0.313 29.990 30.300 0.005 0.000 0.874 200 R HN 0.116 nan 8.270 nan 0.000 0.451 201 V N 1.931 121.877 119.914 0.053 0.000 2.323 201 V HA -0.166 3.942 4.120 -0.020 0.000 0.244 201 V C 2.467 178.589 176.094 0.045 0.000 1.041 201 V CA 1.495 63.851 62.300 0.094 0.000 1.025 201 V CB -0.367 31.573 31.823 0.197 0.000 0.656 201 V HN 0.204 nan 8.190 nan 0.000 0.451 202 I N 0.083 120.661 120.570 0.014 0.000 2.208 202 I HA -0.277 3.881 4.170 -0.020 0.000 0.245 202 I C 2.556 178.665 176.117 -0.013 0.000 1.097 202 I CA 1.785 63.069 61.300 -0.028 0.000 1.363 202 I CB -0.389 37.578 38.000 -0.056 0.000 1.051 202 I HN 0.386 nan 8.210 nan 0.000 0.413 203 E N 0.116 120.318 120.200 0.004 0.000 2.072 203 E HA -0.232 4.106 4.350 -0.020 0.000 0.191 203 E C 2.267 178.874 176.600 0.013 0.000 0.985 203 E CA 0.826 57.235 56.400 0.014 0.000 0.801 203 E CB -0.090 29.620 29.700 0.016 0.000 0.750 203 E HN 0.457 nan 8.360 nan 0.000 0.452 204 Q N 0.446 120.256 119.800 0.016 0.000 2.096 204 Q HA -0.155 4.173 4.340 -0.020 0.000 0.204 204 Q C 2.445 178.449 176.000 0.007 0.000 0.982 204 Q CA 1.124 56.936 55.803 0.014 0.000 0.850 204 Q CB -0.229 28.526 28.738 0.030 0.000 0.901 204 Q HN 0.212 nan 8.270 nan 0.000 0.422 205 V N 1.390 121.307 119.914 0.006 0.000 2.295 205 V HA -0.262 3.846 4.120 -0.020 0.000 0.246 205 V C 2.359 178.459 176.094 0.009 0.000 1.049 205 V CA 1.325 63.623 62.300 -0.003 0.000 1.024 205 V CB -0.490 31.316 31.823 -0.028 0.000 0.648 205 V HN 0.300 nan 8.190 nan 0.000 0.447 206 I N 0.199 120.782 120.570 0.022 0.000 2.286 206 I HA -0.185 3.973 4.170 -0.020 0.000 0.248 206 I C 2.276 178.388 176.117 -0.008 0.000 1.115 206 I CA 1.563 62.904 61.300 0.067 0.000 1.392 206 I CB -1.379 36.685 38.000 0.107 0.000 1.065 206 I HN 0.349 nan 8.210 nan 0.000 0.418 207 D N 1.007 121.390 120.400 -0.029 0.000 2.123 207 D HA -0.149 4.479 4.640 -0.020 0.000 0.196 207 D C 2.334 178.579 176.300 -0.092 0.000 0.992 207 D CA 1.168 55.125 54.000 -0.071 0.000 0.833 207 D CB -0.183 40.594 40.800 -0.038 0.000 0.954 207 D HN 0.326 nan 8.370 nan 0.000 0.455 208 I N 0.362 120.901 120.570 -0.051 0.000 2.179 208 I HA -0.233 3.925 4.170 -0.020 0.000 0.242 208 I C 2.353 178.437 176.117 -0.055 0.000 1.088 208 I CA 0.761 62.035 61.300 -0.043 0.000 1.357 208 I CB -0.176 37.814 38.000 -0.017 0.000 1.051 208 I HN -0.032 nan 8.210 nan 0.000 0.409 209 L N 0.162 121.365 121.223 -0.034 0.000 2.093 209 L HA -0.196 4.132 4.340 -0.020 0.000 0.208 209 L C 2.586 179.364 176.870 -0.154 0.000 1.085 209 L CA 1.291 56.138 54.840 0.012 0.000 0.755 209 L CB -0.592 41.557 42.059 0.149 0.000 0.904 209 L HN 0.307 nan 8.230 nan 0.000 0.435 210 E N 0.582 120.482 120.200 -0.500 0.000 2.028 210 E HA -0.216 4.122 4.350 -0.020 0.000 0.191 210 E C 2.386 178.663 176.600 -0.538 0.000 0.988 210 E CA 1.073 56.778 56.400 -1.158 0.000 0.799 210 E CB 0.102 29.215 29.700 -0.977 0.000 0.755 210 E HN 0.359 nan 8.360 nan 0.000 0.447 211 R N 0.284 120.616 120.500 -0.279 0.000 2.096 211 R HA -0.024 4.303 4.340 -0.020 0.000 0.235 211 R C 1.428 177.673 176.300 -0.091 0.000 1.127 211 R CA 0.720 56.731 56.100 -0.148 0.000 0.968 211 R CB -0.369 29.874 30.300 -0.095 0.000 0.861 211 R HN 0.094 nan 8.270 nan 0.000 0.440 215 R N 1.713 122.255 120.500 0.070 0.000 2.623 215 R HA 0.155 4.483 4.340 -0.020 0.000 0.271 215 R C 0.298 176.614 176.300 0.026 0.000 1.043 215 R CA 0.980 57.106 56.100 0.043 0.000 1.083 215 R CB 0.520 30.846 30.300 0.043 0.000 0.974 215 R HN 0.729 nan 8.270 nan 0.000 0.436 216 R N 0.000 120.510 120.500 0.017 0.000 2.786 216 R HA 0.000 4.328 4.340 -0.020 0.000 0.208 216 R CA 0.000 56.106 56.100 0.009 0.000 0.921 216 R CB 0.000 30.304 30.300 0.007 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535