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 1w4r_1_B DATA FIRST_RESID 18 DATA SEQUENCE RGQIQVILGP MFSGKSTELM RRVRRFQIAQ YKCLVIKYAK DTRYSSSFXX DATA SEQUENCE XXXXXMEALP ACLLRDVAQE ALGVAVIGID EGQFFPDIVE FCEAMANAGK DATA SEQUENCE TVIVAALDGT FQRKPFGAIL NLVPLAESVV KLTAVCMECF REAAYTKRLG DATA SEQUENCE TEKEVEVIGG ADKYHSVCRL CYFK 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.281 176.300 -0.032 0.000 0.893 18 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 18 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 19 G N 2.775 111.541 108.800 -0.058 0.000 2.694 19 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.247 19 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.247 19 G C -0.402 174.464 174.900 -0.058 0.000 0.989 19 G CA 0.429 45.492 45.100 -0.062 0.000 1.252 19 G HN 0.715 nan 8.290 nan 0.000 0.483 20 Q N 0.198 119.954 119.800 -0.073 0.000 2.575 20 Q HA 0.780 5.120 4.340 -0.001 0.000 0.290 20 Q C -1.063 174.900 176.000 -0.061 0.000 0.963 20 Q CA -1.390 54.380 55.803 -0.056 0.000 0.783 20 Q CB 1.653 30.368 28.738 -0.039 0.000 1.467 20 Q HN 0.543 nan 8.270 nan 0.000 0.402 21 I N 1.522 122.067 120.570 -0.042 0.000 2.436 21 I HA 0.339 4.509 4.170 -0.001 0.000 0.289 21 I C -0.802 175.302 176.117 -0.021 0.000 1.010 21 I CA -0.719 60.560 61.300 -0.034 0.000 1.098 21 I CB 2.050 40.033 38.000 -0.027 0.000 1.266 21 I HN 0.539 nan 8.210 nan 0.000 0.434 22 Q N 5.413 125.202 119.800 -0.017 0.000 2.337 22 Q HA 0.679 5.018 4.340 -0.001 0.000 0.266 22 Q C -1.251 174.745 176.000 -0.008 0.000 1.023 22 Q CA -0.896 54.903 55.803 -0.006 0.000 0.829 22 Q CB 3.345 32.087 28.738 0.007 0.000 1.306 22 Q HN 0.390 nan 8.270 nan 0.000 0.449 23 V N 3.659 123.567 119.914 -0.009 0.000 2.487 23 V HA 0.472 4.592 4.120 -0.001 0.000 0.298 23 V C -0.521 175.564 176.094 -0.015 0.000 1.028 23 V CA -0.625 61.667 62.300 -0.013 0.000 0.860 23 V CB 1.555 33.369 31.823 -0.015 0.000 0.991 23 V HN 0.671 nan 8.190 nan 0.000 0.427 24 I N 6.152 126.711 120.570 -0.019 0.000 2.359 24 I HA 0.430 4.599 4.170 -0.001 0.000 0.284 24 I C -0.291 175.805 176.117 -0.035 0.000 1.018 24 I CA -0.014 61.273 61.300 -0.021 0.000 1.173 24 I CB 0.985 38.976 38.000 -0.015 0.000 1.326 24 I HN 0.383 nan 8.210 nan 0.000 0.462 25 L N 5.231 126.433 121.223 -0.036 0.000 2.365 25 L HA 0.979 5.319 4.340 -0.001 0.000 0.267 25 L C 0.608 177.449 176.870 -0.049 0.000 1.033 25 L CA -0.612 54.200 54.840 -0.046 0.000 0.802 25 L CB 1.672 43.708 42.059 -0.038 0.000 1.267 25 L HN 0.721 nan 8.230 nan 0.000 0.457 26 G N -0.060 108.705 108.800 -0.058 0.000 2.336 26 G HA2 0.218 4.178 3.960 -0.001 0.000 0.300 26 G HA3 0.218 4.178 3.960 -0.001 0.000 0.300 26 G C -3.269 171.589 174.900 -0.069 0.000 1.375 26 G CA -0.732 44.331 45.100 -0.062 0.000 0.885 26 G HN 0.325 nan 8.290 nan 0.000 0.599 27 P HA 0.352 nan 4.420 nan 0.000 0.279 27 P C 0.427 177.662 177.300 -0.107 0.000 1.282 27 P CA -0.417 62.650 63.100 -0.054 0.000 0.788 27 P CB 0.587 32.273 31.700 -0.024 0.000 1.139 28 M N -0.713 118.771 119.600 -0.193 0.000 2.252 28 M HA 0.039 4.519 4.480 -0.001 0.000 0.321 28 M C 0.234 176.330 176.300 -0.341 0.000 1.070 28 M CA 0.912 55.905 55.300 -0.512 0.000 1.143 28 M CB -0.803 31.218 32.600 -0.964 0.000 1.498 28 M HN 0.343 nan 8.290 nan 0.000 0.445 29 F N -1.348 118.622 119.950 0.032 0.000 2.884 29 F HA -0.268 4.259 4.527 -0.001 0.000 0.294 29 F C 1.448 177.264 175.800 0.028 0.000 0.723 29 F CA 0.787 58.813 58.000 0.044 0.000 1.294 29 F CB -2.769 36.272 39.000 0.068 0.000 1.551 29 F HN 0.693 nan 8.300 nan 0.000 0.363 30 S N -0.824 114.922 115.700 0.077 0.000 2.556 30 S HA 0.510 4.980 4.470 -0.001 0.000 0.216 30 S C 1.655 176.278 174.600 0.038 0.000 0.970 30 S CA 0.521 58.752 58.200 0.052 0.000 0.912 30 S CB 0.732 63.936 63.200 0.006 0.000 0.790 30 S HN 1.830 nan 8.310 nan 0.000 0.504 31 G N 2.028 110.853 108.800 0.041 0.000 2.160 31 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.244 31 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.244 31 G C 0.654 175.563 174.900 0.015 0.000 1.022 31 G CA 0.488 45.609 45.100 0.036 0.000 0.741 31 G HN 0.529 nan 8.290 nan 0.000 0.508 32 K N 0.117 120.513 120.400 -0.006 0.000 2.032 32 K HA -0.077 4.243 4.320 -0.001 0.000 0.209 32 K C 2.652 179.252 176.600 -0.001 0.000 1.048 32 K CA 1.686 57.965 56.287 -0.014 0.000 0.927 32 K CB -0.253 32.223 32.500 -0.040 0.000 0.712 32 K HN 0.357 nan 8.250 nan 0.000 0.441 33 S N 0.451 116.154 115.700 0.005 0.000 2.382 33 S HA -0.113 4.356 4.470 -0.001 0.000 0.228 33 S C 1.998 176.618 174.600 0.033 0.000 1.027 33 S CA 1.570 59.783 58.200 0.021 0.000 0.991 33 S CB -0.271 62.948 63.200 0.031 0.000 0.823 33 S HN 0.346 nan 8.310 nan 0.000 0.469 34 T N 1.445 116.021 114.554 0.036 0.000 2.777 34 T HA -0.083 4.267 4.350 -0.001 0.000 0.266 34 T C 1.877 176.596 174.700 0.033 0.000 1.040 34 T CA 1.489 63.614 62.100 0.043 0.000 1.141 34 T CB -0.280 68.615 68.868 0.044 0.000 0.868 34 T HN 0.407 nan 8.240 nan 0.000 0.444 35 E N 1.188 121.402 120.200 0.023 0.000 2.072 35 E HA -0.086 4.264 4.350 -0.001 0.000 0.191 35 E C 2.002 178.613 176.600 0.019 0.000 0.985 35 E CA 0.705 57.115 56.400 0.017 0.000 0.801 35 E CB -0.582 29.123 29.700 0.010 0.000 0.750 35 E HN 0.348 nan 8.360 nan 0.000 0.452 36 L N -0.169 121.065 121.223 0.019 0.000 2.012 36 L HA -0.156 4.184 4.340 -0.001 0.000 0.210 36 L C 2.059 178.947 176.870 0.029 0.000 1.073 36 L CA 1.929 56.782 54.840 0.021 0.000 0.748 36 L CB -0.532 41.536 42.059 0.015 0.000 0.891 36 L HN 0.205 nan 8.230 nan 0.000 0.431 37 M N -0.728 118.890 119.600 0.030 0.000 2.175 37 M HA -0.135 4.345 4.480 -0.001 0.000 0.264 37 M C 2.429 178.750 176.300 0.034 0.000 1.063 37 M CA 1.409 56.727 55.300 0.031 0.000 1.119 37 M CB -1.307 31.318 32.600 0.041 0.000 1.377 37 M HN 0.354 nan 8.290 nan 0.000 0.415 38 R N 0.258 120.776 120.500 0.030 0.000 2.096 38 R HA -0.162 4.177 4.340 -0.001 0.000 0.240 38 R C 2.292 178.599 176.300 0.012 0.000 1.139 38 R CA 1.703 57.814 56.100 0.019 0.000 0.952 38 R CB -0.027 30.280 30.300 0.011 0.000 0.854 38 R HN 0.330 nan 8.270 nan 0.000 0.436 39 R N -0.403 120.114 120.500 0.028 0.000 2.075 39 R HA -0.069 4.271 4.340 -0.001 0.000 0.232 39 R C 2.326 178.708 176.300 0.135 0.000 1.126 39 R CA 1.472 57.601 56.100 0.048 0.000 0.963 39 R CB -0.289 30.058 30.300 0.077 0.000 0.858 39 R HN 0.118 nan 8.270 nan 0.000 0.435 40 V N 1.176 121.169 119.914 0.132 0.000 2.343 40 V HA -0.238 3.882 4.120 -0.001 0.000 0.247 40 V C 2.286 178.471 176.094 0.151 0.000 1.051 40 V CA 1.707 64.107 62.300 0.167 0.000 1.036 40 V CB -0.495 31.368 31.823 0.067 0.000 0.654 40 V HN 0.300 nan 8.190 nan 0.000 0.451 41 R N -0.385 120.159 120.500 0.074 0.000 2.152 41 R HA -0.093 4.247 4.340 -0.001 0.000 0.232 41 R C 2.515 178.832 176.300 0.029 0.000 1.117 41 R CA 1.042 57.173 56.100 0.052 0.000 0.981 41 R CB -0.320 29.999 30.300 0.032 0.000 0.870 41 R HN 0.491 nan 8.270 nan 0.000 0.451 42 R N -0.284 120.194 120.500 -0.036 0.000 2.091 42 R HA -0.139 4.201 4.340 -0.001 0.000 0.238 42 R C 1.896 178.082 176.300 -0.190 0.000 1.136 42 R CA 1.591 57.592 56.100 -0.165 0.000 0.959 42 R CB -0.243 29.858 30.300 -0.332 0.000 0.856 42 R HN 0.178 nan 8.270 nan 0.000 0.437 43 F N 0.542 120.472 119.950 -0.033 0.000 2.234 43 F HA -0.108 4.419 4.527 -0.001 0.000 0.296 43 F C 2.844 178.731 175.800 0.146 0.000 1.089 43 F CA 0.883 58.867 58.000 -0.026 0.000 1.343 43 F CB -0.393 38.455 39.000 -0.253 0.000 1.040 43 F HN -0.010 nan 8.300 nan 0.000 0.498 44 Q N 0.728 120.685 119.800 0.262 0.000 2.084 44 Q HA -0.208 4.132 4.340 -0.001 0.000 0.202 44 Q C 2.256 178.338 176.000 0.137 0.000 0.978 44 Q CA 1.467 57.380 55.803 0.183 0.000 0.844 44 Q CB -0.656 28.148 28.738 0.110 0.000 0.898 44 Q HN 0.450 nan 8.270 nan 0.000 0.426 45 I N 0.802 121.431 120.570 0.100 0.000 2.614 45 I HA -0.113 4.056 4.170 -0.001 0.000 0.258 45 I C 1.523 177.685 176.117 0.075 0.000 1.189 45 I CA 1.230 62.569 61.300 0.065 0.000 1.462 45 I CB -0.279 37.741 38.000 0.033 0.000 1.092 45 I HN 0.163 nan 8.210 nan 0.000 0.442 46 A N -0.572 122.326 122.820 0.130 0.000 2.370 46 A HA 0.193 4.512 4.320 -0.001 0.000 0.238 46 A C 0.841 178.492 177.584 0.113 0.000 1.289 46 A CA 0.002 52.124 52.037 0.142 0.000 0.885 46 A CB -0.203 18.927 19.000 0.216 0.000 0.961 46 A HN 0.485 nan 8.150 nan 0.000 0.499 47 Q N -2.685 117.179 119.800 0.107 0.000 2.466 47 Q HA -0.200 4.140 4.340 -0.001 0.000 0.248 47 Q C -1.034 174.961 176.000 -0.008 0.000 0.791 47 Q CA 0.824 56.643 55.803 0.026 0.000 1.225 47 Q CB -2.721 25.994 28.738 -0.037 0.000 1.418 47 Q HN 0.749 nan 8.270 nan 0.000 0.662 48 Y N 1.219 121.563 120.300 0.074 0.000 2.411 48 Y HA 0.168 4.718 4.550 -0.001 0.000 0.333 48 Y C 1.364 177.280 175.900 0.026 0.000 1.186 48 Y CA 0.308 58.443 58.100 0.058 0.000 1.381 48 Y CB 0.674 39.199 38.460 0.107 0.000 1.273 48 Y HN -0.170 nan 8.280 nan 0.000 0.546 49 K N 2.962 123.449 120.400 0.145 0.000 2.322 49 K HA 0.353 4.673 4.320 -0.001 0.000 0.283 49 K C -1.056 175.583 176.600 0.064 0.000 1.042 49 K CA -0.247 56.086 56.287 0.077 0.000 0.958 49 K CB 0.385 32.906 32.500 0.036 0.000 0.984 49 K HN 0.574 nan 8.250 nan 0.000 0.473 50 C N 3.321 122.645 119.300 0.040 0.000 2.561 50 C HA 0.612 5.071 4.460 -0.001 0.000 0.319 50 C C -0.864 174.121 174.990 -0.008 0.000 1.198 50 C CA -1.035 57.988 59.018 0.008 0.000 1.665 50 C CB 0.911 28.665 27.740 0.023 0.000 2.258 50 C HN 0.733 nan 8.230 nan 0.000 0.493 51 L N 2.569 123.780 121.223 -0.020 0.000 2.408 51 L HA 0.882 5.222 4.340 -0.001 0.000 0.268 51 L C -1.064 175.788 176.870 -0.031 0.000 0.986 51 L CA -0.142 54.684 54.840 -0.023 0.000 0.820 51 L CB 1.782 43.836 42.059 -0.009 0.000 1.303 51 L HN 0.519 nan 8.230 nan 0.000 0.411 52 V N 5.893 125.782 119.914 -0.042 0.000 2.555 52 V HA 0.558 4.678 4.120 -0.001 0.000 0.302 52 V C -0.143 175.927 176.094 -0.040 0.000 1.038 52 V CA -0.389 61.885 62.300 -0.043 0.000 0.887 52 V CB 1.742 33.531 31.823 -0.057 0.000 0.991 52 V HN 0.644 nan 8.190 nan 0.000 0.434 53 I N 5.305 125.849 120.570 -0.043 0.000 2.433 53 I HA 0.548 4.717 4.170 -0.001 0.000 0.292 53 I C -0.158 175.988 176.117 0.048 0.000 1.001 53 I CA -0.590 60.683 61.300 -0.044 0.000 1.119 53 I CB 1.807 39.694 38.000 -0.188 0.000 1.289 53 I HN 0.680 nan 8.210 nan 0.000 0.438 54 K N 4.812 125.291 120.400 0.131 0.000 2.340 54 K HA 0.435 4.755 4.320 -0.001 0.000 0.244 54 K C -1.185 175.648 176.600 0.388 0.000 0.973 54 K CA -0.883 55.544 56.287 0.233 0.000 0.828 54 K CB 1.816 34.391 32.500 0.125 0.000 1.226 54 K HN 0.372 nan 8.250 nan 0.000 0.437 55 Y N 1.633 122.053 120.300 0.199 0.000 2.496 55 Y HA 0.228 4.778 4.550 -0.001 0.000 0.334 55 Y C 1.053 176.909 175.900 -0.072 0.000 1.080 55 Y CA -0.214 57.858 58.100 -0.046 0.000 1.355 55 Y CB 0.829 39.128 38.460 -0.268 0.000 1.193 55 Y HN 0.862 nan 8.280 nan 0.000 0.523 56 A N 6.012 128.606 122.820 -0.377 0.000 2.019 56 A HA -0.131 4.188 4.320 -0.001 0.000 0.219 56 A C 2.015 179.278 177.584 -0.535 0.000 1.164 56 A CA 1.444 53.270 52.037 -0.351 0.000 0.644 56 A CB -0.294 18.571 19.000 -0.225 0.000 0.805 56 A HN 0.833 nan 8.150 nan 0.000 0.449 57 K N -0.355 119.393 120.400 -1.087 0.000 2.365 57 K HA -0.037 4.283 4.320 -0.001 0.000 0.197 57 K C -0.144 176.172 176.600 -0.474 0.000 1.042 57 K CA 0.372 56.191 56.287 -0.781 0.000 0.987 57 K CB 0.070 32.037 32.500 -0.887 0.000 0.779 57 K HN 0.272 nan 8.250 nan 0.000 0.484 58 D N 1.939 122.098 120.400 -0.402 0.000 2.453 58 D HA -0.006 4.633 4.640 -0.001 0.000 0.223 58 D C 0.351 176.611 176.300 -0.067 0.000 1.183 58 D CA 0.177 54.110 54.000 -0.112 0.000 0.933 58 D CB 0.770 41.604 40.800 0.056 0.000 1.038 58 D HN 0.130 nan 8.370 nan 0.000 0.513 59 T N 0.141 114.661 114.554 -0.056 0.000 3.163 59 T HA 0.190 4.540 4.350 -0.001 0.000 0.252 59 T C 0.992 175.713 174.700 0.034 0.000 1.056 59 T CA -0.491 61.597 62.100 -0.020 0.000 0.947 59 T CB 0.091 68.940 68.868 -0.033 0.000 1.016 59 T HN 0.135 nan 8.240 nan 0.000 0.554 60 R N 0.608 121.139 120.500 0.051 0.000 2.585 60 R HA 0.087 4.426 4.340 -0.001 0.000 0.275 60 R C 0.840 177.209 176.300 0.114 0.000 1.018 60 R CA -0.225 55.934 56.100 0.098 0.000 1.072 60 R CB 0.193 30.556 30.300 0.106 0.000 0.953 60 R HN 0.274 nan 8.270 nan 0.000 0.419 61 Y N 2.533 122.858 120.300 0.041 0.000 2.165 61 Y HA -0.293 4.256 4.550 -0.001 0.000 0.286 61 Y C 2.271 178.197 175.900 0.044 0.000 1.155 61 Y CA 2.291 60.412 58.100 0.035 0.000 1.164 61 Y CB -0.071 38.403 38.460 0.022 0.000 0.978 61 Y HN 0.711 nan 8.280 nan 0.000 0.513 62 S N -1.987 113.756 115.700 0.072 0.000 2.447 62 S HA -0.095 4.375 4.470 -0.001 0.000 0.233 62 S C 1.672 176.249 174.600 -0.038 0.000 1.006 62 S CA 1.102 59.306 58.200 0.007 0.000 0.957 62 S CB -0.477 62.806 63.200 0.137 0.000 0.773 62 S HN 0.327 nan 8.310 nan 0.000 0.507 63 S N 1.844 117.538 115.700 -0.010 0.000 2.597 63 S HA 0.276 4.745 4.470 -0.001 0.000 0.224 63 S C 0.599 175.209 174.600 0.017 0.000 0.955 63 S CA -0.156 58.056 58.200 0.019 0.000 0.933 63 S CB 0.033 63.261 63.200 0.047 0.000 0.788 63 S HN 0.744 nan 8.310 nan 0.000 0.488 64 S N 2.035 117.707 115.700 -0.047 0.000 2.632 64 S HA 0.789 5.259 4.470 -0.001 0.000 0.271 64 S C -0.376 174.363 174.600 0.232 0.000 1.260 64 S CA -0.660 57.555 58.200 0.025 0.000 1.010 64 S CB 0.678 63.840 63.200 -0.063 0.000 0.965 64 S HN 0.319 nan 8.310 nan 0.000 0.534 74 E N 1.414 121.593 120.200 -0.034 0.000 2.338 74 E HA 0.639 4.989 4.350 -0.001 0.000 0.272 74 E C -0.850 175.718 176.600 -0.054 0.000 1.029 74 E CA -0.477 55.901 56.400 -0.036 0.000 0.872 74 E CB 1.455 31.143 29.700 -0.020 0.000 1.015 74 E HN 0.772 nan 8.360 nan 0.000 0.417 75 A N 4.493 127.277 122.820 -0.060 0.000 2.353 75 A HA 0.594 4.913 4.320 -0.001 0.000 0.299 75 A C -0.890 176.670 177.584 -0.040 0.000 1.089 75 A CA -0.768 51.226 52.037 -0.072 0.000 0.736 75 A CB 0.860 19.781 19.000 -0.131 0.000 1.195 75 A HN 0.576 nan 8.150 nan 0.000 0.447 76 L N 4.083 125.291 121.223 -0.025 0.000 2.436 76 L HA 0.517 4.857 4.340 -0.001 0.000 0.268 76 L C -2.526 174.350 176.870 0.011 0.000 0.974 76 L CA -2.032 52.803 54.840 -0.009 0.000 0.826 76 L CB 3.271 45.323 42.059 -0.013 0.000 1.291 76 L HN 0.498 nan 8.230 nan 0.000 0.406 77 P HA 0.434 nan 4.420 nan 0.000 0.278 77 P C -1.230 176.101 177.300 0.052 0.000 1.238 77 P CA -0.232 62.888 63.100 0.034 0.000 0.794 77 P CB 1.979 33.676 31.700 -0.005 0.000 0.955 78 A N 1.674 124.571 122.820 0.128 0.000 2.604 78 A HA 0.461 4.780 4.320 -0.001 0.000 0.295 78 A C 0.359 178.116 177.584 0.287 0.000 1.067 78 A CA -0.479 51.665 52.037 0.178 0.000 0.683 78 A CB 0.512 19.606 19.000 0.156 0.000 1.281 78 A HN 0.497 nan 8.150 nan 0.000 0.407 79 C N 0.201 119.619 119.300 0.197 0.000 2.865 79 C HA 0.530 4.989 4.460 -0.001 0.000 0.280 79 C C 0.103 175.278 174.990 0.307 0.000 1.255 79 C CA 0.399 59.530 59.018 0.189 0.000 1.705 79 C CB -0.784 26.992 27.740 0.061 0.000 2.080 79 C HN 0.683 nan 8.230 nan 0.000 0.591 80 L N -0.359 121.048 121.223 0.307 0.000 2.464 80 L HA 0.448 4.788 4.340 -0.001 0.000 0.266 80 L C 0.382 177.289 176.870 0.062 0.000 0.965 80 L CA -0.253 54.734 54.840 0.245 0.000 0.833 80 L CB 1.001 43.135 42.059 0.124 0.000 1.296 80 L HN 0.062 nan 8.230 nan 0.000 0.405 81 L N 3.355 124.472 121.223 -0.178 0.000 2.083 81 L HA -0.043 4.296 4.340 -0.001 0.000 0.209 81 L C 2.315 178.915 176.870 -0.450 0.000 1.083 81 L CA 1.027 55.431 54.840 -0.727 0.000 0.752 81 L CB -0.454 40.669 42.059 -1.560 0.000 0.899 81 L HN 0.718 nan 8.230 nan 0.000 0.433 82 R N 0.313 120.745 120.500 -0.113 0.000 2.153 82 R HA -0.225 4.114 4.340 -0.001 0.000 0.252 82 R C 1.702 178.023 176.300 0.035 0.000 1.158 82 R CA 1.906 58.041 56.100 0.059 0.000 0.975 82 R CB -0.551 29.790 30.300 0.068 0.000 0.871 82 R HN 0.446 nan 8.270 nan 0.000 0.450 83 D N -0.355 120.046 120.400 0.001 0.000 2.263 83 D HA -0.101 4.538 4.640 -0.001 0.000 0.208 83 D C 1.379 177.683 176.300 0.007 0.000 0.971 83 D CA 1.131 55.139 54.000 0.013 0.000 0.867 83 D CB 0.157 40.969 40.800 0.021 0.000 0.929 83 D HN 0.270 nan 8.370 nan 0.000 0.492 84 V N -3.108 116.797 119.914 -0.016 0.000 2.988 84 V HA 0.594 4.714 4.120 -0.001 0.000 0.356 84 V C 1.530 177.665 176.094 0.069 0.000 1.380 84 V CA 0.032 62.335 62.300 0.005 0.000 1.184 84 V CB 0.199 32.003 31.823 -0.031 0.000 1.204 84 V HN -0.032 nan 8.190 nan 0.000 0.530 85 A N 0.438 123.330 122.820 0.120 0.000 1.969 85 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 85 A C 2.061 179.704 177.584 0.099 0.000 1.169 85 A CA 2.025 54.185 52.037 0.204 0.000 0.635 85 A CB -0.261 18.860 19.000 0.201 0.000 0.810 85 A HN 0.601 nan 8.150 nan 0.000 0.445 86 Q N -0.060 119.777 119.800 0.061 0.000 2.084 86 Q HA -0.158 4.182 4.340 -0.001 0.000 0.202 86 Q C 1.869 177.886 176.000 0.027 0.000 0.978 86 Q CA 1.945 57.768 55.803 0.034 0.000 0.844 86 Q CB -0.282 28.471 28.738 0.025 0.000 0.898 86 Q HN 0.745 nan 8.270 nan 0.000 0.426 87 E N 0.334 120.553 120.200 0.031 0.000 2.072 87 E HA -0.113 4.237 4.350 -0.001 0.000 0.191 87 E C 1.870 178.487 176.600 0.029 0.000 0.985 87 E CA 1.176 57.590 56.400 0.023 0.000 0.801 87 E CB -0.289 29.422 29.700 0.018 0.000 0.750 87 E HN 0.403 nan 8.360 nan 0.000 0.452 88 A N 0.641 123.499 122.820 0.062 0.000 1.933 88 A HA -0.139 4.181 4.320 -0.001 0.000 0.218 88 A C 2.137 179.722 177.584 0.003 0.000 1.175 88 A CA 1.011 53.090 52.037 0.070 0.000 0.628 88 A CB -0.663 18.467 19.000 0.217 0.000 0.814 88 A HN 0.194 nan 8.150 nan 0.000 0.444 89 L N -0.738 120.483 121.223 -0.004 0.000 2.187 89 L HA -0.138 4.202 4.340 -0.001 0.000 0.213 89 L C 2.359 179.214 176.870 -0.025 0.000 1.100 89 L CA 0.984 55.805 54.840 -0.031 0.000 0.765 89 L CB -0.370 41.675 42.059 -0.024 0.000 0.904 89 L HN 0.499 nan 8.230 nan 0.000 0.437 90 G N -0.731 108.062 108.800 -0.011 0.000 3.233 90 G HA2 0.282 4.242 3.960 -0.001 0.000 0.227 90 G HA3 0.282 4.242 3.960 -0.001 0.000 0.227 90 G C 0.286 175.180 174.900 -0.009 0.000 1.175 90 G CA 0.445 45.539 45.100 -0.010 0.000 0.781 90 G HN 0.164 nan 8.290 nan 0.000 0.542 91 V N -3.845 116.061 119.914 -0.013 0.000 3.113 91 V HA 0.881 5.000 4.120 -0.001 0.000 0.316 91 V C 0.845 176.927 176.094 -0.020 0.000 1.125 91 V CA -0.224 62.071 62.300 -0.009 0.000 1.026 91 V CB 1.528 33.346 31.823 -0.009 0.000 1.080 91 V HN 0.062 nan 8.190 nan 0.000 0.444 92 A N 1.383 124.201 122.820 -0.002 0.000 2.044 92 A HA 0.605 4.925 4.320 -0.001 0.000 0.213 92 A C 0.720 178.222 177.584 -0.137 0.000 1.169 92 A CA 0.777 52.807 52.037 -0.011 0.000 0.724 92 A CB 0.024 19.113 19.000 0.149 0.000 0.840 92 A HN 1.069 nan 8.150 nan 0.000 0.463 93 V N 0.933 120.753 119.914 -0.156 0.000 2.577 93 V HA 0.451 4.571 4.120 -0.001 0.000 0.303 93 V C -1.080 174.930 176.094 -0.139 0.000 1.042 93 V CA -0.300 61.840 62.300 -0.266 0.000 0.872 93 V CB 1.576 33.146 31.823 -0.422 0.000 0.998 93 V HN 0.326 nan 8.190 nan 0.000 0.423 94 I N 3.799 124.297 120.570 -0.120 0.000 2.410 94 I HA 0.637 4.807 4.170 -0.001 0.000 0.286 94 I C 0.666 176.757 176.117 -0.043 0.000 1.009 94 I CA -0.302 60.969 61.300 -0.048 0.000 1.111 94 I CB 1.967 39.973 38.000 0.010 0.000 1.262 94 I HN 0.721 nan 8.210 nan 0.000 0.443 95 G N 6.917 115.697 108.800 -0.034 0.000 2.371 95 G HA2 0.785 4.745 3.960 -0.001 0.000 0.326 95 G HA3 0.785 4.745 3.960 -0.001 0.000 0.326 95 G C -0.792 174.089 174.900 -0.032 0.000 1.127 95 G CA -0.415 44.670 45.100 -0.025 0.000 0.885 95 G HN 0.494 nan 8.290 nan 0.000 0.477 96 I N 1.316 121.867 120.570 -0.032 0.000 2.447 96 I HA 0.218 4.388 4.170 -0.001 0.000 0.287 96 I C -1.157 174.972 176.117 0.021 0.000 1.023 96 I CA -0.708 60.560 61.300 -0.054 0.000 1.083 96 I CB 2.355 40.277 38.000 -0.130 0.000 1.245 96 I HN 0.369 nan 8.210 nan 0.000 0.434 97 D N 5.580 126.030 120.400 0.084 0.000 2.163 97 D HA 0.273 4.913 4.640 -0.001 0.000 0.248 97 D C -0.306 176.110 176.300 0.195 0.000 1.035 97 D CA 0.257 54.321 54.000 0.106 0.000 0.872 97 D CB 0.922 41.779 40.800 0.095 0.000 1.183 97 D HN 0.542 nan 8.370 nan 0.000 0.445 98 E N 1.704 121.951 120.200 0.080 0.000 2.287 98 E HA -0.201 4.149 4.350 -0.001 0.000 0.229 98 E C 1.030 177.622 176.600 -0.013 0.000 1.194 98 E CA 0.341 56.738 56.400 -0.006 0.000 0.704 98 E CB -1.455 28.323 29.700 0.130 0.000 1.216 98 E HN 0.711 nan 8.360 nan 0.000 0.381 99 G N 1.840 110.648 108.800 0.013 0.000 2.503 99 G HA2 -0.398 3.561 3.960 -0.001 0.000 0.221 99 G HA3 -0.398 3.561 3.960 -0.001 0.000 0.221 99 G C 1.478 176.346 174.900 -0.054 0.000 1.131 99 G CA 1.231 46.387 45.100 0.093 0.000 0.756 99 G HN 0.520 nan 8.290 nan 0.000 0.572 100 Q N -0.324 119.232 119.800 -0.407 0.000 2.291 100 Q HA -0.077 4.263 4.340 -0.001 0.000 0.206 100 Q C 1.781 177.406 176.000 -0.625 0.000 0.976 100 Q CA 1.032 56.469 55.803 -0.611 0.000 0.875 100 Q CB -0.616 27.384 28.738 -1.229 0.000 0.927 100 Q HN 0.480 nan 8.270 nan 0.000 0.450 101 F N -0.031 119.531 119.950 -0.647 0.000 2.789 101 F HA 0.262 4.788 4.527 -0.001 0.000 0.300 101 F C 0.206 175.521 175.800 -0.808 0.000 1.132 101 F CA -0.605 56.847 58.000 -0.912 0.000 1.404 101 F CB 0.063 37.934 39.000 -1.882 0.000 1.114 101 F HN -0.142 nan 8.300 nan 0.000 0.584 102 F N 1.521 121.393 119.950 -0.130 0.000 2.404 102 F HA 0.313 4.840 4.527 -0.000 0.000 0.358 102 F C -1.391 174.394 175.800 -0.025 0.000 1.120 102 F CA -2.655 55.310 58.000 -0.057 0.000 1.144 102 F CB 0.455 39.405 39.000 -0.084 0.000 1.133 102 F HN -0.201 nan 8.300 nan 0.000 0.495 103 P HA -0.164 nan 4.420 nan 0.000 0.218 103 P C 0.607 177.974 177.300 0.113 0.000 1.148 103 P CA 1.316 64.482 63.100 0.111 0.000 0.822 103 P CB 0.109 31.867 31.700 0.098 0.000 0.784 104 D N -1.484 118.996 120.400 0.133 0.000 2.427 104 D HA 0.014 4.654 4.640 -0.001 0.000 0.224 104 D C 1.458 177.827 176.300 0.116 0.000 1.157 104 D CA -0.512 53.556 54.000 0.112 0.000 0.828 104 D CB -0.818 40.046 40.800 0.106 0.000 0.974 104 D HN 0.037 nan 8.370 nan 0.000 0.498 105 I N 0.515 121.154 120.570 0.115 0.000 2.163 105 I HA -0.286 3.884 4.170 -0.001 0.000 0.243 105 I C 1.907 178.083 176.117 0.099 0.000 1.085 105 I CA 1.281 62.635 61.300 0.091 0.000 1.347 105 I CB -0.019 38.037 38.000 0.093 0.000 1.044 105 I HN -0.046 nan 8.210 nan 0.000 0.408 106 V N 0.365 120.326 119.914 0.078 0.000 2.270 106 V HA -0.245 3.875 4.120 -0.001 0.000 0.245 106 V C 2.445 178.577 176.094 0.064 0.000 1.043 106 V CA 2.083 64.418 62.300 0.058 0.000 1.014 106 V CB -0.895 30.952 31.823 0.041 0.000 0.645 106 V HN 0.382 nan 8.190 nan 0.000 0.447 107 E N -0.246 120.002 120.200 0.080 0.000 2.106 107 E HA -0.169 4.181 4.350 -0.001 0.000 0.192 107 E C 1.836 178.486 176.600 0.084 0.000 0.984 107 E CA 1.287 57.729 56.400 0.069 0.000 0.806 107 E CB -0.414 29.330 29.700 0.074 0.000 0.750 107 E HN 0.603 nan 8.360 nan 0.000 0.458 108 F N 0.319 120.251 119.950 -0.030 0.000 2.113 108 F HA -0.211 4.315 4.527 -0.000 0.000 0.297 108 F C 1.957 177.720 175.800 -0.061 0.000 1.103 108 F CA 1.172 59.142 58.000 -0.051 0.000 1.248 108 F CB -0.321 38.631 39.000 -0.079 0.000 0.999 108 F HN 0.033 nan 8.300 nan 0.000 0.475 109 C N 0.237 119.604 119.300 0.113 0.000 2.429 109 C HA -0.159 4.301 4.460 -0.001 0.000 0.277 109 C C 2.688 177.622 174.990 -0.093 0.000 1.262 109 C CA 1.443 60.462 59.018 0.001 0.000 1.733 109 C CB -1.065 26.702 27.740 0.046 0.000 2.010 109 C HN 0.588 nan 8.230 nan 0.000 0.483 110 E N 1.431 121.597 120.200 -0.057 0.000 2.077 110 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 110 E C 2.091 178.628 176.600 -0.104 0.000 0.989 110 E CA 1.833 58.194 56.400 -0.064 0.000 0.800 110 E CB -0.351 29.330 29.700 -0.032 0.000 0.746 110 E HN 0.516 nan 8.360 nan 0.000 0.452 111 A N 0.366 123.102 122.820 -0.140 0.000 1.898 111 A HA -0.150 4.170 4.320 -0.001 0.000 0.216 111 A C 2.187 179.632 177.584 -0.230 0.000 1.181 111 A CA 1.834 53.770 52.037 -0.169 0.000 0.620 111 A CB -0.457 18.437 19.000 -0.176 0.000 0.819 111 A HN 0.280 nan 8.150 nan 0.000 0.442 112 M N -0.354 119.030 119.600 -0.360 0.000 2.117 112 M HA -0.094 4.386 4.480 -0.001 0.000 0.262 112 M C 2.516 178.689 176.300 -0.212 0.000 1.065 112 M CA 1.611 56.697 55.300 -0.356 0.000 1.114 112 M CB -1.522 30.752 32.600 -0.544 0.000 1.361 112 M HN 0.485 nan 8.290 nan 0.000 0.408 113 A N 0.691 123.409 122.820 -0.170 0.000 1.933 113 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 113 A C 1.927 179.453 177.584 -0.096 0.000 1.175 113 A CA 1.646 53.613 52.037 -0.117 0.000 0.628 113 A CB -0.731 18.215 19.000 -0.090 0.000 0.814 113 A HN 0.481 nan 8.150 nan 0.000 0.444 114 N N 0.310 118.954 118.700 -0.095 0.000 2.453 114 N HA -0.010 4.730 4.740 -0.001 0.000 0.183 114 N C 1.389 176.855 175.510 -0.074 0.000 1.041 114 N CA 1.141 54.147 53.050 -0.074 0.000 0.900 114 N CB -0.355 38.093 38.487 -0.065 0.000 0.961 114 N HN 0.476 nan 8.380 nan 0.000 0.443 115 A N -0.399 122.363 122.820 -0.096 0.000 2.251 115 A HA 0.452 4.771 4.320 -0.001 0.000 0.209 115 A C 1.470 179.008 177.584 -0.076 0.000 1.187 115 A CA 0.668 52.653 52.037 -0.087 0.000 0.823 115 A CB -0.239 18.696 19.000 -0.108 0.000 0.846 115 A HN 0.280 nan 8.150 nan 0.000 0.486 116 G N -0.890 107.865 108.800 -0.076 0.000 2.176 116 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.232 116 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.232 116 G C 0.156 175.008 174.900 -0.080 0.000 0.986 116 G CA 0.347 45.409 45.100 -0.063 0.000 0.643 116 G HN 0.512 nan 8.290 nan 0.000 0.522 117 K N 1.144 121.478 120.400 -0.109 0.000 2.154 117 K HA 0.597 4.916 4.320 -0.001 0.000 0.264 117 K C 0.461 176.964 176.600 -0.162 0.000 1.008 117 K CA 0.115 56.321 56.287 -0.136 0.000 0.937 117 K CB 0.808 33.220 32.500 -0.147 0.000 1.002 117 K HN 0.061 nan 8.250 nan 0.000 0.469 118 T N 1.821 116.235 114.554 -0.233 0.000 2.749 118 T HA 0.290 4.640 4.350 -0.001 0.000 0.295 118 T C -0.615 173.955 174.700 -0.216 0.000 0.936 118 T CA -0.594 61.346 62.100 -0.266 0.000 1.060 118 T CB 0.327 68.896 68.868 -0.499 0.000 0.904 118 T HN 0.126 nan 8.240 nan 0.000 0.500 119 V N 6.069 125.901 119.914 -0.137 0.000 2.384 119 V HA 0.509 4.628 4.120 -0.001 0.000 0.287 119 V C -0.117 175.942 176.094 -0.058 0.000 1.020 119 V CA -0.786 61.463 62.300 -0.086 0.000 0.850 119 V CB 1.286 33.072 31.823 -0.061 0.000 0.987 119 V HN 0.778 nan 8.190 nan 0.000 0.436 120 I N 5.191 125.735 120.570 -0.043 0.000 2.418 120 I HA 0.558 4.728 4.170 -0.001 0.000 0.287 120 I C -0.804 175.306 176.117 -0.012 0.000 1.008 120 I CA -0.820 60.468 61.300 -0.019 0.000 1.104 120 I CB 2.118 40.116 38.000 -0.003 0.000 1.264 120 I HN 0.265 nan 8.210 nan 0.000 0.438 121 V N 5.179 125.087 119.914 -0.010 0.000 2.444 121 V HA 0.657 4.777 4.120 -0.001 0.000 0.294 121 V C 0.168 176.252 176.094 -0.017 0.000 1.022 121 V CA -0.588 61.704 62.300 -0.012 0.000 0.850 121 V CB 1.647 33.463 31.823 -0.012 0.000 0.992 121 V HN 0.822 nan 8.190 nan 0.000 0.426 122 A N 3.957 126.768 122.820 -0.016 0.000 2.292 122 A HA 0.986 5.306 4.320 -0.001 0.000 0.319 122 A C 0.020 177.568 177.584 -0.059 0.000 1.206 122 A CA 0.018 52.036 52.037 -0.030 0.000 0.835 122 A CB 1.127 20.116 19.000 -0.018 0.000 1.164 122 A HN 1.637 nan 8.150 nan 0.000 0.505 123 A N 2.150 124.913 122.820 -0.095 0.000 2.605 123 A HA 0.605 4.925 4.320 -0.001 0.000 0.294 123 A C -0.915 176.559 177.584 -0.183 0.000 1.062 123 A CA -0.611 51.322 52.037 -0.174 0.000 0.682 123 A CB 0.551 19.450 19.000 -0.168 0.000 1.278 123 A HN 0.823 nan 8.150 nan 0.000 0.410 124 L N 2.181 123.236 121.223 -0.280 0.000 2.455 124 L HA 0.143 4.483 4.340 -0.001 0.000 0.272 124 L C 1.202 178.009 176.870 -0.104 0.000 1.174 124 L CA -0.301 54.424 54.840 -0.191 0.000 0.869 124 L CB 0.607 42.539 42.059 -0.212 0.000 1.130 124 L HN 0.989 nan 8.230 nan 0.000 0.474 125 D N 1.254 121.637 120.400 -0.029 0.000 2.249 125 D HA -0.002 4.637 4.640 -0.001 0.000 0.205 125 D C 0.671 177.011 176.300 0.067 0.000 0.962 125 D CA 0.438 54.443 54.000 0.008 0.000 0.860 125 D CB 0.336 41.136 40.800 -0.001 0.000 0.955 125 D HN 0.510 nan 8.370 nan 0.000 0.505 126 G N 0.279 109.139 108.800 0.101 0.000 2.591 126 G HA2 0.463 4.423 3.960 -0.001 0.000 0.306 126 G HA3 0.463 4.423 3.960 -0.001 0.000 0.306 126 G C -0.070 174.909 174.900 0.132 0.000 1.334 126 G CA -0.288 44.862 45.100 0.083 0.000 0.981 126 G HN 0.171 nan 8.290 nan 0.000 0.491 127 T N -0.873 113.632 114.554 -0.082 0.000 2.698 127 T HA 0.238 4.588 4.350 -0.001 0.000 0.295 127 T C 1.576 176.280 174.700 0.007 0.000 1.007 127 T CA 0.320 62.294 62.100 -0.209 0.000 0.980 127 T CB 0.343 68.915 68.868 -0.493 0.000 1.036 127 T HN 1.044 nan 8.240 nan 0.000 0.526 128 F N -0.134 119.834 119.950 0.030 0.000 2.346 128 F HA 0.015 4.542 4.527 -0.001 0.000 0.301 128 F C 2.032 177.938 175.800 0.178 0.000 1.070 128 F CA 0.799 58.900 58.000 0.168 0.000 1.407 128 F CB -1.093 38.044 39.000 0.228 0.000 1.072 128 F HN 0.539 nan 8.300 nan 0.000 0.543 129 Q N 0.306 119.700 119.800 -0.676 0.000 2.280 129 Q HA 0.197 4.536 4.340 -0.001 0.000 0.201 129 Q C 0.074 175.925 176.000 -0.248 0.000 0.890 129 Q CA -0.146 55.368 55.803 -0.483 0.000 0.947 129 Q CB 0.070 28.399 28.738 -0.683 0.000 1.081 129 Q HN 0.436 nan 8.270 nan 0.000 0.502 130 R N 0.719 121.078 120.500 -0.236 0.000 3.525 130 R HA -0.179 4.161 4.340 -0.001 0.000 0.276 130 R C -0.815 175.381 176.300 -0.174 0.000 1.116 130 R CA 0.773 56.726 56.100 -0.245 0.000 0.745 130 R CB -1.507 28.502 30.300 -0.485 0.000 1.185 130 R HN 0.151 nan 8.270 nan 0.000 0.454 131 K N 0.277 120.573 120.400 -0.174 0.000 2.166 131 K HA 0.416 4.735 4.320 -0.001 0.000 0.245 131 K C -2.422 174.119 176.600 -0.099 0.000 0.967 131 K CA -2.257 53.949 56.287 -0.134 0.000 0.863 131 K CB 1.089 33.492 32.500 -0.162 0.000 1.107 131 K HN -0.252 nan 8.250 nan 0.000 0.436 132 P HA -0.095 nan 4.420 nan 0.000 0.264 132 P C -0.955 176.353 177.300 0.014 0.000 1.183 132 P CA 0.233 63.330 63.100 -0.005 0.000 0.763 132 P CB 0.199 31.897 31.700 -0.003 0.000 0.807 133 F N 4.363 124.258 119.950 -0.092 0.000 2.335 133 F HA 0.460 4.987 4.527 -0.001 0.000 0.365 133 F C 1.292 177.015 175.800 -0.128 0.000 1.122 133 F CA 0.180 58.104 58.000 -0.126 0.000 1.151 133 F CB -0.474 38.411 39.000 -0.192 0.000 1.282 133 F HN 0.664 nan 8.300 nan 0.000 0.513 134 G N 4.250 113.203 108.800 0.256 0.000 2.611 134 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.301 134 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.301 134 G C 0.736 175.678 174.900 0.070 0.000 1.233 134 G CA 0.390 45.572 45.100 0.137 0.000 0.993 134 G HN 1.362 nan 8.290 nan 0.000 0.553 135 A N -1.092 121.757 122.820 0.047 0.000 2.387 135 A HA 0.580 4.899 4.320 -0.001 0.000 0.234 135 A C 2.101 179.696 177.584 0.019 0.000 1.253 135 A CA 1.228 53.285 52.037 0.033 0.000 0.894 135 A CB -0.051 18.972 19.000 0.038 0.000 0.963 135 A HN 1.284 nan 8.150 nan 0.000 0.508 136 I N -0.031 120.542 120.570 0.006 0.000 2.264 136 I HA -0.235 3.935 4.170 -0.001 0.000 0.248 136 I C 1.906 178.020 176.117 -0.006 0.000 1.111 136 I CA 1.575 62.866 61.300 -0.015 0.000 1.382 136 I CB -0.077 37.888 38.000 -0.058 0.000 1.060 136 I HN 0.394 nan 8.210 nan 0.000 0.418 137 L N 0.271 121.496 121.223 0.003 0.000 2.465 137 L HA -0.088 4.251 4.340 -0.001 0.000 0.224 137 L C 1.757 178.628 176.870 0.003 0.000 1.145 137 L CA 0.388 55.229 54.840 0.001 0.000 0.834 137 L CB -0.862 41.200 42.059 0.004 0.000 0.944 137 L HN 0.289 nan 8.230 nan 0.000 0.451 138 N N 0.326 119.030 118.700 0.007 0.000 2.520 138 N HA -0.081 4.659 4.740 -0.001 0.000 0.185 138 N C 1.821 177.334 175.510 0.006 0.000 1.068 138 N CA 0.877 53.932 53.050 0.008 0.000 0.911 138 N CB 0.046 38.541 38.487 0.013 0.000 0.961 138 N HN 0.413 nan 8.380 nan 0.000 0.446 139 L N 0.200 121.426 121.223 0.004 0.000 2.201 139 L HA -0.073 4.267 4.340 -0.001 0.000 0.212 139 L C 2.083 178.951 176.870 -0.003 0.000 1.105 139 L CA 0.425 55.266 54.840 0.001 0.000 0.775 139 L CB -0.248 41.811 42.059 -0.001 0.000 0.913 139 L HN -0.052 nan 8.230 nan 0.000 0.440 140 V N 0.637 120.549 119.914 -0.003 0.000 2.255 140 V HA -0.192 3.928 4.120 -0.001 0.000 0.247 140 V C -0.131 175.961 176.094 -0.004 0.000 1.051 140 V CA 2.052 64.349 62.300 -0.005 0.000 1.018 140 V CB -1.641 30.179 31.823 -0.004 0.000 0.641 140 V HN 0.384 nan 8.190 nan 0.000 0.445 141 P HA -0.056 nan 4.420 nan 0.000 0.223 141 P C 1.548 178.844 177.300 -0.005 0.000 1.151 141 P CA 1.157 64.255 63.100 -0.003 0.000 0.787 141 P CB -0.070 31.629 31.700 -0.002 0.000 0.788 142 L N -2.237 118.982 121.223 -0.006 0.000 2.509 142 L HA 0.179 4.519 4.340 -0.001 0.000 0.222 142 L C 1.141 178.004 176.870 -0.012 0.000 1.123 142 L CA -0.266 54.568 54.840 -0.009 0.000 0.856 142 L CB -0.487 41.567 42.059 -0.009 0.000 0.985 142 L HN -0.133 nan 8.230 nan 0.000 0.456 143 A N -0.152 122.662 122.820 -0.010 0.000 2.306 143 A HA 0.339 4.659 4.320 -0.001 0.000 0.314 143 A C 0.692 178.270 177.584 -0.010 0.000 1.164 143 A CA -0.440 51.590 52.037 -0.011 0.000 0.822 143 A CB 0.912 19.907 19.000 -0.010 0.000 1.130 143 A HN 0.127 nan 8.150 nan 0.000 0.496 144 E N 0.469 120.662 120.200 -0.010 0.000 2.208 144 E HA 0.024 4.373 4.350 -0.001 0.000 0.193 144 E C 0.435 177.033 176.600 -0.004 0.000 0.988 144 E CA 1.406 57.802 56.400 -0.007 0.000 0.828 144 E CB 0.248 29.944 29.700 -0.007 0.000 0.763 144 E HN 0.499 nan 8.360 nan 0.000 0.478 145 S N -0.355 115.343 115.700 -0.004 0.000 2.575 145 S HA 0.540 5.010 4.470 -0.001 0.000 0.278 145 S C -1.553 173.045 174.600 -0.004 0.000 1.139 145 S CA -0.815 57.384 58.200 -0.002 0.000 0.954 145 S CB 1.139 64.341 63.200 0.003 0.000 1.054 145 S HN -0.123 nan 8.310 nan 0.000 0.483 146 V N 4.955 124.866 119.914 -0.005 0.000 2.623 146 V HA 0.699 4.819 4.120 -0.001 0.000 0.304 146 V C -0.353 175.736 176.094 -0.009 0.000 1.054 146 V CA -0.643 61.652 62.300 -0.008 0.000 0.882 146 V CB 1.620 33.438 31.823 -0.008 0.000 1.002 146 V HN 0.944 nan 8.190 nan 0.000 0.424 147 V N 1.817 121.724 119.914 -0.011 0.000 2.914 147 V HA 0.766 4.886 4.120 -0.001 0.000 0.314 147 V C -0.727 175.356 176.094 -0.019 0.000 1.084 147 V CA -1.015 61.277 62.300 -0.013 0.000 0.963 147 V CB 2.056 33.873 31.823 -0.011 0.000 1.025 147 V HN 0.846 nan 8.190 nan 0.000 0.432 148 K N 3.624 124.010 120.400 -0.022 0.000 2.425 148 K HA 0.650 4.970 4.320 -0.001 0.000 0.259 148 K C -0.863 175.716 176.600 -0.034 0.000 0.978 148 K CA -0.700 55.568 56.287 -0.032 0.000 0.883 148 K CB 1.263 33.742 32.500 -0.036 0.000 1.110 148 K HN 0.861 nan 8.250 nan 0.000 0.436 149 L N 2.577 123.780 121.223 -0.034 0.000 2.466 149 L HA 0.340 4.680 4.340 -0.001 0.000 0.257 149 L C 0.709 177.555 176.870 -0.040 0.000 1.189 149 L CA -0.561 54.263 54.840 -0.028 0.000 0.813 149 L CB 1.095 43.143 42.059 -0.018 0.000 1.118 149 L HN 0.731 nan 8.230 nan 0.000 0.471 150 T N -1.340 113.197 114.554 -0.028 0.000 2.918 150 T HA 0.779 5.129 4.350 -0.001 0.000 0.286 150 T C -0.291 174.410 174.700 0.001 0.000 1.026 150 T CA -0.734 61.345 62.100 -0.035 0.000 1.031 150 T CB 2.061 70.909 68.868 -0.034 0.000 1.046 150 T HN 0.704 nan 8.240 nan 0.000 0.479 151 A N 1.688 124.516 122.820 0.012 0.000 2.352 151 A HA 0.822 5.142 4.320 -0.001 0.000 0.299 151 A C -0.280 177.336 177.584 0.054 0.000 1.160 151 A CA -0.901 51.176 52.037 0.067 0.000 0.933 151 A CB 0.870 19.954 19.000 0.140 0.000 1.387 151 A HN 0.848 nan 8.150 nan 0.000 0.487 152 V N 0.052 120.012 119.914 0.077 0.000 2.439 152 V HA 0.240 4.359 4.120 -0.001 0.000 0.282 152 V C 0.411 176.533 176.094 0.046 0.000 1.039 152 V CA -0.685 61.659 62.300 0.072 0.000 0.913 152 V CB 0.918 32.801 31.823 0.101 0.000 0.983 152 V HN 0.933 nan 8.190 nan 0.000 0.460 153 C N 6.627 125.929 119.300 0.003 0.000 2.651 153 C HA 0.172 4.632 4.460 -0.001 0.000 0.410 153 C C 1.737 176.582 174.990 -0.241 0.000 1.372 153 C CA -0.087 58.883 59.018 -0.081 0.000 1.707 153 C CB -0.929 26.752 27.740 -0.099 0.000 2.501 153 C HN 0.974 nan 8.230 nan 0.000 0.598 154 M N 3.316 122.755 119.600 -0.267 0.000 2.618 154 M HA 0.025 4.504 4.480 -0.001 0.000 0.240 154 M C 1.687 177.588 176.300 -0.665 0.000 1.123 154 M CA 1.253 56.309 55.300 -0.406 0.000 1.060 154 M CB -0.046 32.228 32.600 -0.544 0.000 1.535 154 M HN 0.785 nan 8.290 nan 0.000 0.507 155 E N -1.131 118.678 120.200 -0.652 0.000 2.372 155 E HA -0.009 4.341 4.350 -0.001 0.000 0.201 155 E C 1.561 177.713 176.600 -0.747 0.000 0.938 155 E CA 0.607 56.670 56.400 -0.562 0.000 0.944 155 E CB 0.617 30.176 29.700 -0.234 0.000 0.937 155 E HN 0.665 nan 8.360 nan 0.000 0.495 156 C N -1.700 117.117 119.300 -0.805 0.000 3.882 156 C HA 0.377 4.837 4.460 -0.001 0.000 0.340 156 C C 0.377 175.155 174.990 -0.353 0.000 1.563 156 C CA -0.591 58.118 59.018 -0.515 0.000 1.870 156 C CB -0.712 26.930 27.740 -0.163 0.000 2.795 156 C HN 0.427 nan 8.230 nan 0.000 0.692 157 F N 0.379 120.323 119.950 -0.010 0.000 2.914 157 F HA -0.164 4.363 4.527 -0.001 0.000 0.304 157 F C 0.983 176.783 175.800 0.000 0.000 0.712 157 F CA 0.987 58.980 58.000 -0.012 0.000 1.211 157 F CB -2.326 36.663 39.000 -0.018 0.000 1.515 157 F HN 0.405 nan 8.300 nan 0.000 0.350 158 R N 0.999 121.541 120.500 0.070 0.000 2.783 158 R HA 0.318 4.657 4.340 -0.001 0.000 0.276 158 R C 0.695 177.018 176.300 0.039 0.000 1.223 158 R CA -0.598 55.535 56.100 0.055 0.000 1.173 158 R CB 0.283 30.605 30.300 0.035 0.000 1.157 158 R HN 0.295 nan 8.270 nan 0.000 0.600 159 E N -0.164 120.052 120.200 0.026 0.000 2.373 159 E HA 0.207 4.556 4.350 -0.001 0.000 0.267 159 E C -0.929 175.659 176.600 -0.019 0.000 1.032 159 E CA -0.237 56.167 56.400 0.006 0.000 0.889 159 E CB 1.207 30.905 29.700 -0.005 0.000 0.984 159 E HN 0.469 nan 8.360 nan 0.000 0.425 160 A N 1.779 124.578 122.820 -0.035 0.000 2.331 160 A HA 0.600 4.919 4.320 -0.001 0.000 0.320 160 A C 0.122 177.590 177.584 -0.193 0.000 1.138 160 A CA -0.282 51.709 52.037 -0.075 0.000 0.790 160 A CB 1.520 20.523 19.000 0.004 0.000 1.206 160 A HN 0.662 nan 8.150 nan 0.000 0.470 161 A N 1.548 124.083 122.820 -0.475 0.000 2.382 161 A HA 0.582 4.901 4.320 -0.001 0.000 0.228 161 A C -0.156 176.943 177.584 -0.808 0.000 1.217 161 A CA 0.423 52.032 52.037 -0.713 0.000 0.923 161 A CB 0.154 18.573 19.000 -0.968 0.000 0.979 161 A HN 0.721 nan 8.150 nan 0.000 0.515 162 Y N -1.212 119.085 120.300 -0.004 0.000 2.602 162 Y HA 0.642 5.191 4.550 -0.001 0.000 0.342 162 Y C 0.075 176.035 175.900 0.100 0.000 1.029 162 Y CA -1.418 56.669 58.100 -0.021 0.000 1.080 162 Y CB 1.157 39.514 38.460 -0.172 0.000 1.284 162 Y HN -0.122 nan 8.280 nan 0.000 0.485 163 T N 1.471 116.208 114.554 0.305 0.000 2.792 163 T HA 0.392 4.742 4.350 -0.001 0.000 0.280 163 T C -0.850 174.131 174.700 0.467 0.000 0.990 163 T CA -1.046 61.254 62.100 0.335 0.000 0.960 163 T CB 1.022 70.004 68.868 0.190 0.000 0.939 163 T HN 0.486 nan 8.240 nan 0.000 0.439 164 K N 2.652 123.330 120.400 0.462 0.000 2.185 164 K HA 0.460 4.780 4.320 -0.001 0.000 0.269 164 K C -0.004 176.805 176.600 0.347 0.000 0.987 164 K CA -0.908 55.593 56.287 0.357 0.000 0.865 164 K CB 1.192 33.798 32.500 0.177 0.000 1.090 164 K HN 0.498 nan 8.250 nan 0.000 0.450 165 R N 4.822 125.490 120.500 0.281 0.000 2.390 165 R HA 0.146 4.485 4.340 -0.001 0.000 0.291 165 R C 0.401 176.615 176.300 -0.142 0.000 1.070 165 R CA -0.192 55.890 56.100 -0.030 0.000 1.014 165 R CB 0.514 30.695 30.300 -0.199 0.000 1.007 165 R HN 0.827 nan 8.270 nan 0.000 0.466 166 L N 2.887 123.949 121.223 -0.268 0.000 2.162 166 L HA 0.185 4.525 4.340 -0.001 0.000 0.205 166 L C 1.488 178.245 176.870 -0.189 0.000 1.086 166 L CA 0.797 55.497 54.840 -0.233 0.000 0.778 166 L CB -0.295 41.587 42.059 -0.295 0.000 0.928 166 L HN 0.820 nan 8.230 nan 0.000 0.446 167 G N -0.620 108.045 108.800 -0.225 0.000 2.574 167 G HA2 0.269 4.228 3.960 -0.001 0.000 0.248 167 G HA3 0.269 4.228 3.960 -0.001 0.000 0.248 167 G C 0.694 175.500 174.900 -0.157 0.000 1.422 167 G CA 0.539 45.535 45.100 -0.174 0.000 1.051 167 G HN 0.172 nan 8.290 nan 0.000 0.560 168 T N -2.049 112.428 114.554 -0.129 0.000 3.044 168 T HA 0.255 4.604 4.350 -0.001 0.000 0.260 168 T C 0.259 174.897 174.700 -0.103 0.000 1.019 168 T CA -0.133 61.912 62.100 -0.092 0.000 0.921 168 T CB 0.107 68.941 68.868 -0.056 0.000 1.053 168 T HN 0.381 nan 8.240 nan 0.000 0.533 169 E N 2.570 122.673 120.200 -0.162 0.000 2.442 169 E HA 0.129 4.478 4.350 -0.001 0.000 0.262 169 E C 1.264 177.755 176.600 -0.182 0.000 1.004 169 E CA -0.114 56.190 56.400 -0.160 0.000 0.928 169 E CB 0.653 30.239 29.700 -0.190 0.000 0.937 169 E HN 0.336 nan 8.360 nan 0.000 0.446 170 K N 2.296 122.659 120.400 -0.061 0.000 2.391 170 K HA 0.021 4.341 4.320 -0.001 0.000 0.197 170 K C 0.168 176.844 176.600 0.127 0.000 1.087 170 K CA 0.195 56.524 56.287 0.070 0.000 1.012 170 K CB 0.185 32.730 32.500 0.074 0.000 0.925 170 K HN 0.576 nan 8.250 nan 0.000 0.547 171 E N 2.143 122.369 120.200 0.043 0.000 2.390 171 E HA 0.062 4.412 4.350 -0.001 0.000 0.261 171 E C 0.958 177.635 176.600 0.128 0.000 1.076 171 E CA -0.270 56.180 56.400 0.083 0.000 0.905 171 E CB 1.482 31.212 29.700 0.051 0.000 0.984 171 E HN -0.205 nan 8.360 nan 0.000 0.427 172 V N 1.764 121.784 119.914 0.177 0.000 2.237 172 V HA -0.222 3.898 4.120 -0.001 0.000 0.245 172 V C 1.452 177.677 176.094 0.218 0.000 1.046 172 V CA 2.088 64.507 62.300 0.198 0.000 1.007 172 V CB -0.680 31.150 31.823 0.011 0.000 0.638 172 V HN 0.824 nan 8.190 nan 0.000 0.445 173 E N 0.856 121.209 120.200 0.256 0.000 1.944 173 E HA 0.247 4.596 4.350 -0.001 0.000 0.272 173 E C -1.317 175.402 176.600 0.197 0.000 1.195 173 E CA -0.110 56.493 56.400 0.339 0.000 0.926 173 E CB 0.395 30.278 29.700 0.305 0.000 1.051 173 E HN 0.268 nan 8.360 nan 0.000 0.404 174 V N 6.926 126.985 119.914 0.242 0.000 2.419 174 V HA 0.212 4.331 4.120 -0.001 0.000 0.287 174 V C -0.038 176.214 176.094 0.264 0.000 1.017 174 V CA -0.905 61.493 62.300 0.164 0.000 0.844 174 V CB 1.189 33.042 31.823 0.050 0.000 1.011 174 V HN 0.651 nan 8.190 nan 0.000 0.429 175 I N 4.169 124.835 120.570 0.160 0.000 2.648 175 I HA 0.627 4.797 4.170 -0.001 0.000 0.284 175 I C 0.939 177.178 176.117 0.204 0.000 1.153 175 I CA 0.961 62.358 61.300 0.161 0.000 1.426 175 I CB 0.668 38.695 38.000 0.045 0.000 1.381 175 I HN 0.820 nan 8.210 nan 0.000 0.571 176 G N 3.668 112.636 108.800 0.280 0.000 2.338 176 G HA2 0.521 4.481 3.960 -0.001 0.000 0.295 176 G HA3 0.521 4.481 3.960 -0.001 0.000 0.295 176 G C -0.692 174.421 174.900 0.356 0.000 1.461 176 G CA -0.126 45.143 45.100 0.282 0.000 0.817 176 G HN 0.854 nan 8.290 nan 0.000 0.556 177 G N -1.178 107.825 108.800 0.337 0.000 3.175 177 G HA2 0.685 4.644 3.960 -0.001 0.000 0.153 177 G HA3 0.685 4.644 3.960 -0.001 0.000 0.153 177 G C 1.411 176.655 174.900 0.573 0.000 1.216 177 G CA 0.698 46.050 45.100 0.419 0.000 0.943 177 G HN 1.681 nan 8.290 nan 0.000 0.611 178 A N 0.274 123.411 122.820 0.528 0.000 2.172 178 A HA 0.019 4.339 4.320 -0.001 0.000 0.216 178 A C 1.854 179.545 177.584 0.179 0.000 1.154 178 A CA 2.073 54.284 52.037 0.290 0.000 0.701 178 A CB -0.600 18.389 19.000 -0.018 0.000 0.789 178 A HN 0.610 nan 8.150 nan 0.000 0.465 179 D N -0.099 120.396 120.400 0.158 0.000 2.219 179 D HA -0.153 4.486 4.640 -0.001 0.000 0.205 179 D C 1.322 177.615 176.300 -0.011 0.000 0.970 179 D CA 1.245 55.283 54.000 0.064 0.000 0.851 179 D CB -0.180 40.656 40.800 0.059 0.000 0.943 179 D HN 0.499 nan 8.370 nan 0.000 0.488 180 K N -1.529 118.872 120.400 0.002 0.000 2.450 180 K HA 0.140 4.459 4.320 -0.001 0.000 0.206 180 K C -0.468 175.873 176.600 -0.432 0.000 1.148 180 K CA -0.104 56.039 56.287 -0.241 0.000 1.014 180 K CB 1.298 33.620 32.500 -0.297 0.000 0.966 180 K HN 0.100 nan 8.250 nan 0.000 0.566 181 Y N -0.286 120.063 120.300 0.081 0.000 2.534 181 Y HA 0.348 4.898 4.550 -0.000 0.000 0.345 181 Y C -0.513 175.556 175.900 0.282 0.000 1.031 181 Y CA -0.941 57.261 58.100 0.170 0.000 1.022 181 Y CB 1.700 40.335 38.460 0.292 0.000 1.292 181 Y HN -0.072 nan 8.280 nan 0.000 0.459 182 H N -0.175 119.154 119.070 0.432 0.000 2.572 182 H HA 0.514 5.070 4.556 -0.001 0.000 0.359 182 H C -0.787 174.781 175.328 0.401 0.000 1.134 182 H CA -1.259 54.965 56.048 0.294 0.000 1.187 182 H CB 1.754 31.582 29.762 0.111 0.000 1.597 182 H HN 0.652 nan 8.280 nan 0.000 0.524 183 S N 2.001 118.019 115.700 0.529 0.000 2.528 183 S HA 0.395 4.864 4.470 -0.001 0.000 0.277 183 S C 0.194 174.922 174.600 0.213 0.000 1.297 183 S CA -0.756 57.674 58.200 0.384 0.000 1.052 183 S CB 0.610 64.036 63.200 0.376 0.000 0.917 183 S HN 0.466 nan 8.310 nan 0.000 0.492 184 V N -0.596 119.445 119.914 0.211 0.000 3.078 184 V HA 0.756 4.876 4.120 -0.001 0.000 0.311 184 V C 0.483 176.678 176.094 0.169 0.000 1.138 184 V CA -1.343 61.058 62.300 0.168 0.000 1.007 184 V CB 0.550 32.512 31.823 0.231 0.000 1.045 184 V HN 1.277 nan 8.190 nan 0.000 0.432 185 C N 2.066 121.446 119.300 0.132 0.000 2.560 185 C HA 0.564 5.024 4.460 -0.001 0.000 0.334 185 C C 2.007 177.195 174.990 0.331 0.000 1.404 185 C CA 0.158 59.274 59.018 0.164 0.000 2.410 185 C CB 0.537 28.332 27.740 0.090 0.000 2.268 185 C HN 1.219 nan 8.230 nan 0.000 0.673 186 R N -0.324 120.397 120.500 0.369 0.000 2.073 186 R HA -0.051 4.289 4.340 -0.001 0.000 0.234 186 R C 2.055 178.522 176.300 0.277 0.000 1.134 186 R CA 1.720 58.007 56.100 0.311 0.000 0.952 186 R CB -0.386 30.099 30.300 0.308 0.000 0.850 186 R HN 0.871 nan 8.270 nan 0.000 0.433 187 L N -0.129 121.231 121.223 0.227 0.000 2.027 187 L HA -0.221 4.119 4.340 -0.001 0.000 0.206 187 L C 2.720 179.694 176.870 0.174 0.000 1.074 187 L CA 1.173 56.135 54.840 0.203 0.000 0.745 187 L CB -0.428 41.709 42.059 0.130 0.000 0.898 187 L HN 0.380 nan 8.230 nan 0.000 0.433 188 C N -1.358 118.019 119.300 0.128 0.000 2.435 188 C HA -0.200 4.259 4.460 -0.001 0.000 0.279 188 C C 2.699 177.737 174.990 0.081 0.000 1.321 188 C CA 0.114 59.182 59.018 0.083 0.000 1.752 188 C CB -0.915 26.846 27.740 0.035 0.000 1.959 188 C HN 0.501 nan 8.230 nan 0.000 0.500 189 Y N 0.351 120.627 120.300 -0.039 0.000 2.151 189 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 189 Y C 1.936 177.681 175.900 -0.259 0.000 1.166 189 Y CA 1.882 59.858 58.100 -0.207 0.000 1.163 189 Y CB -0.365 37.807 38.460 -0.478 0.000 0.974 189 Y HN 0.367 nan 8.280 nan 0.000 0.511 190 F N -0.675 119.326 119.950 0.085 0.000 2.656 190 F HA 0.125 4.652 4.527 -0.001 0.000 0.291 190 F C 1.441 177.229 175.800 -0.018 0.000 1.122 190 F CA -0.264 57.744 58.000 0.014 0.000 1.427 190 F CB -0.157 38.893 39.000 0.084 0.000 1.125 190 F HN -0.324 nan 8.300 nan 0.000 0.583 191 K N 0.000 120.493 120.400 0.156 0.000 2.780 191 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 191 K CA 0.000 56.322 56.287 0.059 0.000 0.838 191 K CB 0.000 32.529 32.500 0.048 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543