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 3fi0_1_F DATA FIRST_RESID 2 DATA SEQUENCE KTIFSGIQXX XXXXIGNYIG ALRQFVELQH EYNCYFCIVD QHAITVWQDP DATA SEQUENCE HELRQNIRRL AALYLAVGID PTQATLFIQS EVPAHAQAAW XLQCIVYIGE DATA SEQUENCE LERXTQXXXX XXXXXXVSAG LLTYPPLXAA DILLYNTDIV PVGEDQKQHI DATA SEQUENCE ELTRDLAERF NKRXXXXFTI PEARIPKVGA RIXSLVDPTK KXSKSDPNPK DATA SEQUENCE AYITLLDDAK TIEKKIKSXX XXSEGTIRYX XXXXXGISNL LNIYSTLSGQ DATA SEQUENCE SIEELERQYE GKGYGVFKAD LAQVVIETLR PIQERYHHWX ESEELDRVLD DATA SEQUENCE EGAEKANRVA SEXVRKXEQA XGLGR 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.790 176.600 0.317 0.000 0.988 2 K CA 0.000 56.410 56.287 0.205 0.000 0.838 2 K CB 0.000 32.678 32.500 0.298 0.000 1.064 3 T N 2.878 117.592 114.554 0.266 0.000 2.767 3 T HA 0.519 4.869 4.350 0.001 0.000 0.288 3 T C -0.083 174.763 174.700 0.242 0.000 0.963 3 T CA -0.448 61.819 62.100 0.278 0.000 1.019 3 T CB 0.312 69.343 68.868 0.272 0.000 0.923 3 T HN 0.264 nan 8.240 nan 0.000 0.468 4 I N 3.470 124.166 120.570 0.210 0.000 2.406 4 I HA 0.445 4.615 4.170 0.001 0.000 0.290 4 I C -0.909 175.263 176.117 0.092 0.000 0.999 4 I CA -0.849 60.509 61.300 0.097 0.000 1.124 4 I CB 1.467 39.446 38.000 -0.036 0.000 1.289 4 I HN 0.528 nan 8.210 nan 0.000 0.441 5 F N 5.351 125.284 119.950 -0.029 0.000 2.426 5 F HA 0.473 5.000 4.527 0.000 0.000 0.348 5 F C -0.004 175.727 175.800 -0.116 0.000 1.124 5 F CA -0.253 57.712 58.000 -0.058 0.000 1.008 5 F CB 1.614 40.615 39.000 0.002 0.000 1.139 5 F HN 0.344 nan 8.300 nan 0.000 0.452 6 S N 4.163 119.446 115.700 -0.695 0.000 2.596 6 S HA 0.656 5.127 4.470 0.001 0.000 0.318 6 S C -0.236 174.076 174.600 -0.480 0.000 1.097 6 S CA -0.476 57.465 58.200 -0.433 0.000 1.080 6 S CB 0.632 63.561 63.200 -0.453 0.000 0.991 6 S HN 1.004 nan 8.310 nan 0.000 0.471 7 G N 4.806 113.529 108.800 -0.127 0.000 2.327 7 G HA2 0.522 4.483 3.960 0.001 0.000 0.302 7 G HA3 0.522 4.483 3.960 0.001 0.000 0.302 7 G C -0.312 174.514 174.900 -0.123 0.000 1.113 7 G CA -0.490 44.571 45.100 -0.066 0.000 0.921 7 G HN 0.695 nan 8.290 nan 0.000 0.425 8 I N 2.222 122.671 120.570 -0.201 0.000 2.359 8 I HA 0.259 4.429 4.170 0.001 0.000 0.284 8 I C 0.462 176.472 176.117 -0.178 0.000 1.018 8 I CA -1.130 60.050 61.300 -0.200 0.000 1.173 8 I CB 0.752 38.542 38.000 -0.350 0.000 1.326 8 I HN 0.398 nan 8.210 nan 0.000 0.462 17 G N 1.627 110.490 108.800 0.106 0.000 2.403 17 G HA2 -0.175 3.785 3.960 0.001 0.000 0.216 17 G HA3 -0.175 3.785 3.960 0.001 0.000 0.216 17 G C 1.147 176.099 174.900 0.086 0.000 1.154 17 G CA 1.391 46.545 45.100 0.090 0.000 0.784 17 G HN 0.555 nan 8.290 nan 0.000 0.538 18 N N -1.267 117.487 118.700 0.089 0.000 2.216 18 N HA -0.111 4.630 4.740 0.001 0.000 0.183 18 N C 1.909 177.480 175.510 0.103 0.000 1.017 18 N CA 0.534 53.635 53.050 0.086 0.000 0.861 18 N CB -0.156 38.377 38.487 0.076 0.000 0.986 18 N HN 0.379 nan 8.380 nan 0.000 0.428 19 Y N 1.667 121.969 120.300 0.003 0.000 2.089 19 Y HA -0.108 4.442 4.550 0.000 0.000 0.282 19 Y C 2.015 177.915 175.900 0.000 0.000 1.139 19 Y CA 1.561 59.652 58.100 -0.015 0.000 1.123 19 Y CB -0.381 38.062 38.460 -0.029 0.000 0.980 19 Y HN 0.039 nan 8.280 nan 0.000 0.493 20 I N 0.193 120.798 120.570 0.058 0.000 2.286 20 I HA -0.276 3.894 4.170 0.001 0.000 0.248 20 I C 2.589 178.666 176.117 -0.066 0.000 1.115 20 I CA 1.279 62.558 61.300 -0.036 0.000 1.392 20 I CB -1.053 36.994 38.000 0.079 0.000 1.065 20 I HN 0.452 nan 8.210 nan 0.000 0.418 21 G N 0.371 109.164 108.800 -0.011 0.000 2.552 21 G HA2 -0.189 3.771 3.960 0.001 0.000 0.216 21 G HA3 -0.189 3.771 3.960 0.001 0.000 0.216 21 G C 1.558 176.439 174.900 -0.032 0.000 1.240 21 G CA 1.167 46.265 45.100 -0.003 0.000 0.796 21 G HN 0.516 nan 8.290 nan 0.000 0.568 22 A N -1.467 121.357 122.820 0.006 0.000 1.977 22 A HA 0.507 4.827 4.320 0.001 0.000 0.197 22 A C 1.940 179.656 177.584 0.221 0.000 1.554 22 A CA 0.733 52.832 52.037 0.104 0.000 1.037 22 A CB -0.118 19.042 19.000 0.266 0.000 1.083 22 A HN 0.381 nan 8.150 nan 0.000 0.471 23 L N -0.159 121.142 121.223 0.130 0.000 2.270 23 L HA 0.250 4.590 4.340 0.001 0.000 0.210 23 L C 2.114 178.930 176.870 -0.090 0.000 1.104 23 L CA 1.402 56.318 54.840 0.127 0.000 0.804 23 L CB -0.379 41.587 42.059 -0.155 0.000 0.937 23 L HN 0.339 nan 8.230 nan 0.000 0.450 24 R N -1.009 119.272 120.500 -0.365 0.000 2.090 24 R HA -0.116 4.225 4.340 0.001 0.000 0.228 24 R C 1.921 178.084 176.300 -0.227 0.000 1.110 24 R CA 1.283 57.095 56.100 -0.479 0.000 0.973 24 R CB 0.053 29.963 30.300 -0.651 0.000 0.869 24 R HN 0.384 nan 8.270 nan 0.000 0.440 25 Q N -1.077 118.577 119.800 -0.243 0.000 2.435 25 Q HA -0.023 4.317 4.340 0.001 0.000 0.207 25 Q C 1.101 176.970 176.000 -0.219 0.000 0.956 25 Q CA 0.872 56.526 55.803 -0.248 0.000 0.917 25 Q CB 0.068 28.602 28.738 -0.340 0.000 0.997 25 Q HN 0.251 nan 8.270 nan 0.000 0.497 26 F N -1.220 118.712 119.950 -0.029 0.000 2.416 26 F HA -0.027 4.501 4.527 0.001 0.000 0.296 26 F C 1.706 177.542 175.800 0.060 0.000 1.099 26 F CA 0.239 58.271 58.000 0.054 0.000 1.427 26 F CB -0.065 39.002 39.000 0.113 0.000 1.079 26 F HN -0.158 nan 8.300 nan 0.000 0.536 27 V N -0.264 119.744 119.914 0.156 0.000 3.383 27 V HA -0.182 3.939 4.120 0.001 0.000 0.272 27 V C 1.327 177.537 176.094 0.193 0.000 1.181 27 V CA 1.468 63.843 62.300 0.126 0.000 1.171 27 V CB -0.784 31.075 31.823 0.059 0.000 0.800 27 V HN 0.255 nan 8.190 nan 0.000 0.515 28 E N -0.570 119.740 120.200 0.183 0.000 2.306 28 E HA 0.201 4.551 4.350 0.001 0.000 0.201 28 E C 1.925 178.706 176.600 0.301 0.000 0.874 28 E CA 0.116 56.651 56.400 0.225 0.000 0.972 28 E CB -0.114 29.643 29.700 0.096 0.000 0.957 28 E HN 0.350 nan 8.360 nan 0.000 0.492 29 L N 2.004 123.378 121.223 0.251 0.000 2.275 29 L HA -0.124 4.216 4.340 0.001 0.000 0.215 29 L C 2.297 179.413 176.870 0.409 0.000 1.119 29 L CA 1.099 56.144 54.840 0.342 0.000 0.790 29 L CB -0.715 41.461 42.059 0.195 0.000 0.919 29 L HN 0.279 nan 8.230 nan 0.000 0.443 30 Q N -0.778 119.216 119.800 0.324 0.000 2.443 30 Q HA -0.213 4.127 4.340 0.001 0.000 0.213 30 Q C 1.475 177.482 176.000 0.013 0.000 0.982 30 Q CA 1.347 57.259 55.803 0.182 0.000 0.894 30 Q CB -0.269 28.533 28.738 0.107 0.000 0.947 30 Q HN 0.608 nan 8.270 nan 0.000 0.480 31 H N 0.533 119.698 119.070 0.158 0.000 2.553 31 H HA 0.096 4.652 4.556 0.001 0.000 0.276 31 H C 1.194 176.555 175.328 0.056 0.000 0.979 31 H CA 0.966 57.068 56.048 0.091 0.000 1.268 31 H CB 0.652 30.454 29.762 0.068 0.000 1.450 31 H HN 0.500 nan 8.280 nan 0.000 0.527 32 E N 0.156 120.466 120.200 0.183 0.000 2.474 32 E HA 0.049 4.400 4.350 0.001 0.000 0.194 32 E C -0.355 176.054 176.600 -0.317 0.000 1.041 32 E CA 0.208 56.570 56.400 -0.063 0.000 0.874 32 E CB 0.495 30.137 29.700 -0.097 0.000 0.914 32 E HN 0.357 nan 8.360 nan 0.000 0.498 33 Y N 0.416 120.764 120.300 0.080 0.000 2.581 33 Y HA 0.242 4.792 4.550 0.000 0.000 0.345 33 Y C 0.056 175.981 175.900 0.041 0.000 1.036 33 Y CA -1.068 57.075 58.100 0.072 0.000 1.042 33 Y CB 1.338 39.855 38.460 0.095 0.000 1.289 33 Y HN -0.195 nan 8.280 nan 0.000 0.471 34 N N 1.621 120.443 118.700 0.203 0.000 2.402 34 N HA 0.261 5.001 4.740 0.001 0.000 0.259 34 N C -1.510 174.051 175.510 0.085 0.000 1.167 34 N CA -0.104 53.009 53.050 0.105 0.000 0.949 34 N CB 0.171 38.739 38.487 0.135 0.000 1.212 34 N HN 0.456 nan 8.380 nan 0.000 0.493 35 C N 3.911 123.171 119.300 -0.068 0.000 2.329 35 C HA 0.392 4.852 4.460 0.001 0.000 0.329 35 C C -0.570 174.130 174.990 -0.483 0.000 1.275 35 C CA -0.680 58.206 59.018 -0.219 0.000 1.726 35 C CB -0.662 26.969 27.740 -0.181 0.000 2.291 35 C HN 0.605 nan 8.230 nan 0.000 0.514 36 Y N 1.270 121.245 120.300 -0.541 0.000 2.352 36 Y HA 0.558 5.108 4.550 0.000 0.000 0.339 36 Y C -0.194 175.132 175.900 -0.957 0.000 0.992 36 Y CA -0.564 57.225 58.100 -0.518 0.000 1.100 36 Y CB 0.929 39.129 38.460 -0.433 0.000 1.192 36 Y HN 0.576 nan 8.280 nan 0.000 0.458 37 F N 2.755 122.557 119.950 -0.246 0.000 2.366 37 F HA 0.366 4.894 4.527 0.000 0.000 0.366 37 F C -0.256 175.191 175.800 -0.589 0.000 1.096 37 F CA -0.806 56.944 58.000 -0.417 0.000 1.060 37 F CB 0.922 39.754 39.000 -0.279 0.000 1.282 37 F HN 0.400 nan 8.300 nan 0.000 0.450 38 C N 6.394 125.273 119.300 -0.702 0.000 2.285 38 C HA 0.581 5.042 4.460 0.001 0.000 0.335 38 C C 0.391 175.045 174.990 -0.560 0.000 1.267 38 C CA -0.827 57.645 59.018 -0.910 0.000 1.762 38 C CB -0.861 26.439 27.740 -0.733 0.000 2.365 38 C HN 0.677 nan 8.230 nan 0.000 0.527 39 I N 7.748 127.990 120.570 -0.546 0.000 2.347 39 I HA 0.117 4.288 4.170 0.001 0.000 0.294 39 I C 0.711 176.668 176.117 -0.267 0.000 1.090 39 I CA -0.020 61.064 61.300 -0.360 0.000 1.314 39 I CB 0.744 38.553 38.000 -0.317 0.000 1.423 39 I HN 0.615 nan 8.210 nan 0.000 0.503 40 V N 3.140 122.958 119.914 -0.159 0.000 2.008 40 V HA 0.088 4.208 4.120 0.001 0.000 0.262 40 V C 1.088 177.170 176.094 -0.020 0.000 1.580 40 V CA -0.482 61.803 62.300 -0.024 0.000 1.515 40 V CB -0.409 31.506 31.823 0.154 0.000 1.474 40 V HN 0.781 nan 8.190 nan 0.000 0.504 41 D N 1.749 122.102 120.400 -0.078 0.000 2.264 41 D HA -0.233 4.408 4.640 0.001 0.000 0.208 41 D C 1.643 177.905 176.300 -0.063 0.000 0.966 41 D CA 1.260 55.216 54.000 -0.073 0.000 0.864 41 D CB 0.010 40.757 40.800 -0.087 0.000 0.933 41 D HN 0.646 nan 8.370 nan 0.000 0.499 42 Q N -0.744 119.011 119.800 -0.075 0.000 2.172 42 Q HA -0.078 4.263 4.340 0.001 0.000 0.200 42 Q C 1.733 177.653 176.000 -0.134 0.000 0.964 42 Q CA 0.907 56.642 55.803 -0.113 0.000 0.855 42 Q CB -0.176 28.474 28.738 -0.146 0.000 0.918 42 Q HN 0.549 nan 8.270 nan 0.000 0.444 43 H N -0.196 118.841 119.070 -0.054 0.000 2.436 43 H HA 0.044 4.601 4.556 0.001 0.000 0.294 43 H C 1.964 177.226 175.328 -0.109 0.000 1.048 43 H CA 0.976 56.979 56.048 -0.075 0.000 1.353 43 H CB 0.173 29.883 29.762 -0.087 0.000 1.414 43 H HN 0.280 nan 8.280 nan 0.000 0.536 44 A N 1.083 123.916 122.820 0.021 0.000 2.019 44 A HA -0.116 4.204 4.320 0.001 0.000 0.219 44 A C 2.047 179.606 177.584 -0.040 0.000 1.164 44 A CA 1.417 53.438 52.037 -0.026 0.000 0.644 44 A CB -0.831 18.145 19.000 -0.039 0.000 0.805 44 A HN 0.580 nan 8.150 nan 0.000 0.449 45 I N -1.764 118.774 120.570 -0.053 0.000 3.564 45 I HA 0.002 4.173 4.170 0.001 0.000 0.294 45 I C 1.758 177.845 176.117 -0.050 0.000 1.289 45 I CA 1.167 62.425 61.300 -0.070 0.000 1.325 45 I CB -0.756 37.190 38.000 -0.090 0.000 1.039 45 I HN 0.210 nan 8.210 nan 0.000 0.474 46 T N -0.651 113.883 114.554 -0.034 0.000 3.035 46 T HA 0.101 4.452 4.350 0.001 0.000 0.268 46 T C 0.794 175.499 174.700 0.008 0.000 1.109 46 T CA 0.559 62.651 62.100 -0.013 0.000 1.119 46 T CB -0.767 68.082 68.868 -0.032 0.000 0.900 46 T HN 0.372 nan 8.240 nan 0.000 0.503 47 V N -4.348 115.572 119.914 0.010 0.000 3.158 47 V HA 0.577 4.697 4.120 0.001 0.000 0.315 47 V C -0.337 175.819 176.094 0.103 0.000 1.148 47 V CA -2.222 60.121 62.300 0.070 0.000 1.042 47 V CB 1.368 33.227 31.823 0.059 0.000 1.101 47 V HN 0.386 nan 8.190 nan 0.000 0.448 48 W N 2.249 123.542 121.300 -0.011 0.000 2.308 48 W HA 0.338 4.998 4.660 0.001 0.000 0.324 48 W C -0.726 175.787 176.519 -0.009 0.000 1.387 48 W CA 0.463 57.804 57.345 -0.007 0.000 1.250 48 W CB 0.886 30.344 29.460 -0.003 0.000 1.257 48 W HN 0.718 nan 8.180 nan 0.000 0.554 49 Q N 3.750 123.440 119.800 -0.183 0.000 2.394 49 Q HA 0.108 4.449 4.340 0.001 0.000 0.273 49 Q C -1.218 174.729 176.000 -0.089 0.000 1.089 49 Q CA -0.805 54.967 55.803 -0.051 0.000 0.812 49 Q CB 2.301 30.989 28.738 -0.084 0.000 1.353 49 Q HN 0.473 nan 8.270 nan 0.000 0.438 50 D N 2.119 122.560 120.400 0.069 0.000 2.339 50 D HA 0.181 4.821 4.640 0.001 0.000 0.241 50 D C -1.651 174.667 176.300 0.030 0.000 1.183 50 D CA -1.737 52.307 54.000 0.074 0.000 0.859 50 D CB 1.231 42.114 40.800 0.139 0.000 1.067 50 D HN 0.062 nan 8.370 nan 0.000 0.484 51 P HA -0.243 nan 4.420 nan 0.000 0.218 51 P C 1.025 178.347 177.300 0.037 0.000 1.154 51 P CA 1.215 64.311 63.100 -0.006 0.000 0.872 51 P CB -0.018 31.679 31.700 -0.005 0.000 0.790 52 H N -0.400 118.663 119.070 -0.010 0.000 2.363 52 H HA -0.050 4.506 4.556 0.000 0.000 0.301 52 H C 1.942 177.271 175.328 0.002 0.000 1.074 52 H CA 1.336 57.383 56.048 -0.002 0.000 1.354 52 H CB 0.009 29.776 29.762 0.009 0.000 1.397 52 H HN 0.137 nan 8.280 nan 0.000 0.516 53 E N 0.103 120.306 120.200 0.005 0.000 2.106 53 E HA -0.131 4.219 4.350 0.001 0.000 0.192 53 E C 2.306 178.862 176.600 -0.073 0.000 0.984 53 E CA 0.408 56.782 56.400 -0.043 0.000 0.806 53 E CB 0.141 29.867 29.700 0.044 0.000 0.750 53 E HN 0.245 nan 8.360 nan 0.000 0.458 54 L N 1.344 122.536 121.223 -0.052 0.000 1.970 54 L HA -0.180 4.161 4.340 0.001 0.000 0.212 54 L C 2.375 179.193 176.870 -0.086 0.000 1.071 54 L CA 1.831 56.635 54.840 -0.061 0.000 0.751 54 L CB -0.755 41.270 42.059 -0.056 0.000 0.889 54 L HN -0.052 nan 8.230 nan 0.000 0.432 55 R N -0.965 119.475 120.500 -0.100 0.000 2.083 55 R HA -0.186 4.155 4.340 0.001 0.000 0.237 55 R C 2.350 178.570 176.300 -0.134 0.000 1.137 55 R CA 1.427 57.462 56.100 -0.108 0.000 0.951 55 R CB -0.359 29.880 30.300 -0.102 0.000 0.851 55 R HN 0.395 nan 8.270 nan 0.000 0.434 56 Q N 0.179 119.858 119.800 -0.201 0.000 2.050 56 Q HA -0.079 4.262 4.340 0.001 0.000 0.202 56 Q C 1.590 177.533 176.000 -0.096 0.000 0.980 56 Q CA 1.589 57.284 55.803 -0.181 0.000 0.840 56 Q CB -0.408 28.169 28.738 -0.267 0.000 0.898 56 Q HN 0.320 nan 8.270 nan 0.000 0.424 57 N N -0.114 118.536 118.700 -0.085 0.000 2.381 57 N HA -0.041 4.699 4.740 0.001 0.000 0.182 57 N C 1.704 177.172 175.510 -0.070 0.000 1.025 57 N CA 0.562 53.577 53.050 -0.058 0.000 0.888 57 N CB -0.074 38.381 38.487 -0.052 0.000 0.965 57 N HN 0.302 nan 8.380 nan 0.000 0.438 58 I N 0.298 120.817 120.570 -0.086 0.000 2.286 58 I HA -0.154 4.017 4.170 0.001 0.000 0.245 58 I C 2.524 178.580 176.117 -0.100 0.000 1.104 58 I CA 0.669 61.907 61.300 -0.103 0.000 1.397 58 I CB -0.032 37.908 38.000 -0.100 0.000 1.072 58 I HN 0.060 nan 8.210 nan 0.000 0.417 59 R N 0.932 121.384 120.500 -0.081 0.000 2.070 59 R HA -0.131 4.209 4.340 0.001 0.000 0.232 59 R C 2.528 178.800 176.300 -0.047 0.000 1.138 59 R CA 1.493 57.550 56.100 -0.072 0.000 0.936 59 R CB -0.200 30.062 30.300 -0.063 0.000 0.839 59 R HN 0.342 nan 8.270 nan 0.000 0.429 60 R N 0.452 120.955 120.500 0.005 0.000 2.105 60 R HA -0.167 4.173 4.340 0.001 0.000 0.239 60 R C 2.303 178.666 176.300 0.104 0.000 1.135 60 R CA 1.067 57.246 56.100 0.131 0.000 0.967 60 R CB -0.703 29.691 30.300 0.156 0.000 0.861 60 R HN 0.170 nan 8.270 nan 0.000 0.442 61 L N 1.264 122.481 121.223 -0.010 0.000 2.046 61 L HA -0.064 4.277 4.340 0.001 0.000 0.208 61 L C 2.420 179.229 176.870 -0.102 0.000 1.077 61 L CA 1.834 56.635 54.840 -0.066 0.000 0.747 61 L CB -0.692 41.269 42.059 -0.163 0.000 0.896 61 L HN 0.177 nan 8.230 nan 0.000 0.432 62 A N -0.688 122.045 122.820 -0.145 0.000 1.873 62 A HA -0.086 4.234 4.320 0.001 0.000 0.215 62 A C 2.443 179.906 177.584 -0.203 0.000 1.186 62 A CA 1.754 53.673 52.037 -0.197 0.000 0.616 62 A CB -1.157 17.723 19.000 -0.199 0.000 0.823 62 A HN 0.523 nan 8.150 nan 0.000 0.442 63 A N -0.446 122.290 122.820 -0.139 0.000 1.902 63 A HA -0.048 4.273 4.320 0.001 0.000 0.217 63 A C 2.191 179.792 177.584 0.029 0.000 1.181 63 A CA 1.490 53.438 52.037 -0.147 0.000 0.623 63 A CB -0.584 18.348 19.000 -0.113 0.000 0.818 63 A HN 0.471 nan 8.150 nan 0.000 0.443 64 L N -2.233 119.102 121.223 0.188 0.000 2.083 64 L HA -0.187 4.153 4.340 0.001 0.000 0.209 64 L C 2.530 179.451 176.870 0.084 0.000 1.083 64 L CA 1.287 56.233 54.840 0.176 0.000 0.752 64 L CB -0.423 41.708 42.059 0.119 0.000 0.899 64 L HN 0.460 nan 8.230 nan 0.000 0.433 65 Y N -0.299 119.900 120.300 -0.168 0.000 2.293 65 Y HA -0.182 4.368 4.550 0.000 0.000 0.291 65 Y C 2.295 178.025 175.900 -0.283 0.000 1.137 65 Y CA 1.046 58.990 58.100 -0.260 0.000 1.202 65 Y CB -0.233 38.007 38.460 -0.366 0.000 0.990 65 Y HN 0.067 nan 8.280 nan 0.000 0.537 66 L N -1.426 119.655 121.223 -0.236 0.000 2.044 66 L HA -0.164 4.177 4.340 0.001 0.000 0.205 66 L C 2.629 179.463 176.870 -0.060 0.000 1.075 66 L CA 1.095 55.693 54.840 -0.403 0.000 0.747 66 L CB -0.831 40.457 42.059 -1.284 0.000 0.903 66 L HN 0.135 nan 8.230 nan 0.000 0.435 67 A N -0.627 122.224 122.820 0.052 0.000 1.978 67 A HA -0.154 4.166 4.320 0.001 0.000 0.220 67 A C 2.287 179.960 177.584 0.149 0.000 1.170 67 A CA 1.623 53.823 52.037 0.272 0.000 0.636 67 A CB -0.737 18.455 19.000 0.321 0.000 0.810 67 A HN 0.226 nan 8.150 nan 0.000 0.448 68 V N -1.586 118.357 119.914 0.048 0.000 2.667 68 V HA 0.163 4.284 4.120 0.001 0.000 0.252 68 V C 1.915 178.043 176.094 0.057 0.000 1.065 68 V CA 1.839 64.168 62.300 0.048 0.000 1.083 68 V CB 0.107 31.927 31.823 -0.005 0.000 0.692 68 V HN 0.947 nan 8.190 nan 0.000 0.468 69 G N -1.182 107.628 108.800 0.017 0.000 2.935 69 G HA2 -0.103 3.857 3.960 0.001 0.000 0.213 69 G HA3 -0.103 3.857 3.960 0.001 0.000 0.213 69 G C 0.031 174.922 174.900 -0.014 0.000 0.984 69 G CA -0.407 44.715 45.100 0.036 0.000 0.790 69 G HN 0.176 nan 8.290 nan 0.000 0.538 70 I N 2.453 122.944 120.570 -0.131 0.000 2.821 70 I HA 0.186 4.357 4.170 0.001 0.000 0.294 70 I C -0.195 175.869 176.117 -0.088 0.000 1.210 70 I CA 0.069 61.251 61.300 -0.197 0.000 1.430 70 I CB 0.640 38.402 38.000 -0.396 0.000 1.356 70 I HN 0.129 nan 8.210 nan 0.000 0.563 71 D N 9.790 130.161 120.400 -0.049 0.000 2.392 71 D HA 0.312 4.952 4.640 0.001 0.000 0.228 71 D C -1.631 174.655 176.300 -0.024 0.000 1.074 71 D CA -2.149 51.847 54.000 -0.006 0.000 0.838 71 D CB 1.988 42.792 40.800 0.006 0.000 1.067 71 D HN 0.195 nan 8.370 nan 0.000 0.511 72 P HA -0.125 nan 4.420 nan 0.000 0.219 72 P C 1.253 178.548 177.300 -0.009 0.000 1.150 72 P CA 1.083 64.171 63.100 -0.021 0.000 0.814 72 P CB -0.042 31.647 31.700 -0.018 0.000 0.787 73 T N -3.573 110.987 114.554 0.011 0.000 3.007 73 T HA -0.109 4.242 4.350 0.001 0.000 0.270 73 T C 1.943 176.631 174.700 -0.022 0.000 1.107 73 T CA 1.122 63.227 62.100 0.008 0.000 1.118 73 T CB -0.316 68.572 68.868 0.032 0.000 0.889 73 T HN -0.044 nan 8.240 nan 0.000 0.506 74 Q N 0.709 120.482 119.800 -0.046 0.000 2.499 74 Q HA 0.600 4.940 4.340 0.001 0.000 0.213 74 Q C 0.869 176.816 176.000 -0.088 0.000 0.929 74 Q CA 0.851 56.597 55.803 -0.095 0.000 0.904 74 Q CB 0.404 29.030 28.738 -0.187 0.000 1.052 74 Q HN 0.678 nan 8.270 nan 0.000 0.589 75 A N -0.768 122.020 122.820 -0.053 0.000 2.309 75 A HA 0.753 5.074 4.320 0.001 0.000 0.317 75 A C -0.851 176.680 177.584 -0.089 0.000 1.134 75 A CA -0.472 51.538 52.037 -0.044 0.000 0.866 75 A CB 1.265 20.375 19.000 0.182 0.000 1.329 75 A HN 0.138 nan 8.150 nan 0.000 0.477 76 T N 1.323 115.766 114.554 -0.186 0.000 2.788 76 T HA 0.489 4.839 4.350 0.001 0.000 0.296 76 T C -0.872 173.909 174.700 0.136 0.000 1.009 76 T CA -0.027 61.991 62.100 -0.136 0.000 0.949 76 T CB 0.521 69.133 68.868 -0.428 0.000 0.946 76 T HN 0.586 nan 8.240 nan 0.000 0.453 77 L N 6.190 127.511 121.223 0.165 0.000 2.316 77 L HA 0.802 5.142 4.340 0.001 0.000 0.280 77 L C -1.297 175.691 176.870 0.196 0.000 1.006 77 L CA -0.656 54.272 54.840 0.146 0.000 0.836 77 L CB 0.091 42.145 42.059 -0.009 0.000 1.221 77 L HN 0.602 nan 8.230 nan 0.000 0.418 78 F N 3.303 123.208 119.950 -0.075 0.000 2.664 78 F HA 0.725 5.252 4.527 0.000 0.000 0.317 78 F C -1.163 174.590 175.800 -0.078 0.000 1.108 78 F CA -1.636 56.330 58.000 -0.058 0.000 0.957 78 F CB 0.802 39.801 39.000 -0.002 0.000 1.365 78 F HN 0.168 nan 8.300 nan 0.000 0.475 79 I N 2.267 122.808 120.570 -0.049 0.000 2.331 79 I HA 0.209 4.380 4.170 0.001 0.000 0.292 79 I C 1.375 177.428 176.117 -0.106 0.000 0.998 79 I CA -0.327 60.876 61.300 -0.161 0.000 1.267 79 I CB 1.612 39.565 38.000 -0.078 0.000 1.386 79 I HN 0.862 nan 8.210 nan 0.000 0.476 80 Q N 3.676 123.311 119.800 -0.275 0.000 2.096 80 Q HA -0.284 4.057 4.340 0.001 0.000 0.208 80 Q C 2.114 178.033 176.000 -0.134 0.000 0.993 80 Q CA 2.692 58.330 55.803 -0.275 0.000 0.862 80 Q CB 0.056 28.633 28.738 -0.270 0.000 0.915 80 Q HN 0.876 nan 8.270 nan 0.000 0.416 81 S N -0.454 115.199 115.700 -0.078 0.000 2.469 81 S HA -0.144 4.326 4.470 0.001 0.000 0.238 81 S C 1.173 175.786 174.600 0.021 0.000 0.998 81 S CA 1.302 59.484 58.200 -0.029 0.000 0.957 81 S CB -0.189 62.987 63.200 -0.040 0.000 0.764 81 S HN 0.466 nan 8.310 nan 0.000 0.514 82 E N 0.413 120.646 120.200 0.055 0.000 2.489 82 E HA 0.136 4.486 4.350 0.001 0.000 0.193 82 E C -0.559 176.116 176.600 0.126 0.000 1.057 82 E CA 0.074 56.524 56.400 0.083 0.000 0.866 82 E CB 0.426 30.177 29.700 0.085 0.000 0.916 82 E HN 0.378 nan 8.360 nan 0.000 0.500 83 V N 2.725 122.745 119.914 0.177 0.000 2.266 83 V HA 0.116 4.236 4.120 0.001 0.000 0.271 83 V C -1.967 174.271 176.094 0.240 0.000 1.032 83 V CA -1.264 61.181 62.300 0.241 0.000 0.806 83 V CB 1.208 33.282 31.823 0.419 0.000 1.052 83 V HN -0.034 nan 8.190 nan 0.000 0.449 84 P HA -0.082 nan 4.420 nan 0.000 0.225 84 P C 1.497 178.867 177.300 0.116 0.000 1.148 84 P CA 1.020 64.184 63.100 0.107 0.000 0.779 84 P CB 0.332 32.068 31.700 0.060 0.000 0.780 85 A N -1.374 121.518 122.820 0.120 0.000 2.225 85 A HA -0.201 4.120 4.320 0.001 0.000 0.215 85 A C 1.663 179.248 177.584 0.002 0.000 1.164 85 A CA 1.325 53.386 52.037 0.040 0.000 0.710 85 A CB -1.393 17.596 19.000 -0.018 0.000 0.780 85 A HN 0.235 nan 8.150 nan 0.000 0.473 86 H N -1.121 117.968 119.070 0.032 0.000 2.415 86 H HA 0.241 4.797 4.556 0.000 0.000 0.297 86 H C 2.389 177.728 175.328 0.018 0.000 1.048 86 H CA 1.350 57.417 56.048 0.032 0.000 1.365 86 H CB 0.062 29.877 29.762 0.088 0.000 1.421 86 H HN 0.485 nan 8.280 nan 0.000 0.533 87 A N 0.428 123.334 122.820 0.143 0.000 1.970 87 A HA -0.130 4.191 4.320 0.001 0.000 0.216 87 A C 2.047 179.689 177.584 0.096 0.000 1.170 87 A CA 1.056 53.144 52.037 0.085 0.000 0.645 87 A CB -0.185 18.841 19.000 0.042 0.000 0.816 87 A HN 0.425 nan 8.150 nan 0.000 0.447 88 Q N -0.319 119.530 119.800 0.082 0.000 2.016 88 Q HA -0.079 4.262 4.340 0.001 0.000 0.200 88 Q C 2.464 178.532 176.000 0.113 0.000 0.978 88 Q CA 1.419 57.284 55.803 0.103 0.000 0.833 88 Q CB -0.423 28.351 28.738 0.060 0.000 0.895 88 Q HN 0.626 nan 8.270 nan 0.000 0.427 89 A N 1.379 124.216 122.820 0.027 0.000 1.908 89 A HA -0.170 4.150 4.320 0.001 0.000 0.218 89 A C 2.343 179.935 177.584 0.015 0.000 1.181 89 A CA 1.721 53.749 52.037 -0.014 0.000 0.627 89 A CB -0.906 18.024 19.000 -0.116 0.000 0.818 89 A HN 0.413 nan 8.150 nan 0.000 0.445 90 A N -1.273 121.573 122.820 0.044 0.000 1.978 90 A HA -0.076 4.244 4.320 0.001 0.000 0.220 90 A C 1.365 179.045 177.584 0.159 0.000 1.170 90 A CA 0.673 52.750 52.037 0.067 0.000 0.636 90 A CB -0.663 18.382 19.000 0.075 0.000 0.810 90 A HN 0.795 nan 8.150 nan 0.000 0.448 94 Q N 0.091 119.794 119.800 -0.161 0.000 2.248 94 Q HA -0.193 4.148 4.340 0.001 0.000 0.208 94 Q C 1.876 177.715 176.000 -0.267 0.000 0.984 94 Q CA 1.875 57.578 55.803 -0.165 0.000 0.875 94 Q CB -0.086 28.614 28.738 -0.063 0.000 0.910 94 Q HN 0.591 nan 8.270 nan 0.000 0.433 95 C N -0.336 118.733 119.300 -0.386 0.000 2.618 95 C HA 0.117 4.577 4.460 0.001 0.000 0.264 95 C C 2.184 177.025 174.990 -0.247 0.000 1.334 95 C CA -0.070 58.720 59.018 -0.380 0.000 1.731 95 C CB -0.603 26.828 27.740 -0.516 0.000 1.852 95 C HN 0.602 nan 8.230 nan 0.000 0.566 96 I N -3.237 117.190 120.570 -0.238 0.000 4.456 96 I HA 0.303 4.473 4.170 0.001 0.000 0.329 96 I C 0.498 176.356 176.117 -0.431 0.000 1.313 96 I CA 0.245 61.384 61.300 -0.267 0.000 1.205 96 I CB -0.051 37.849 38.000 -0.165 0.000 1.179 96 I HN -0.097 nan 8.210 nan 0.000 0.419 97 V N 2.504 122.221 119.914 -0.329 0.000 2.740 97 V HA 0.105 4.225 4.120 0.001 0.000 0.303 97 V C -0.529 175.387 176.094 -0.297 0.000 1.054 97 V CA 0.213 62.313 62.300 -0.333 0.000 1.106 97 V CB 0.426 32.143 31.823 -0.177 0.000 0.957 97 V HN 0.231 nan 8.190 nan 0.000 0.486 98 Y N 5.483 125.757 120.300 -0.043 0.000 2.310 98 Y HA 0.398 4.948 4.550 0.001 0.000 0.326 98 Y C 1.265 177.147 175.900 -0.029 0.000 1.151 98 Y CA -1.009 57.070 58.100 -0.035 0.000 1.195 98 Y CB 0.784 39.226 38.460 -0.030 0.000 1.210 98 Y HN 0.504 nan 8.280 nan 0.000 0.483 99 I N 0.934 121.597 120.570 0.155 0.000 2.264 99 I HA -0.254 3.916 4.170 0.001 0.000 0.248 99 I C 2.173 178.331 176.117 0.069 0.000 1.111 99 I CA 1.736 63.084 61.300 0.080 0.000 1.382 99 I CB -0.843 37.193 38.000 0.060 0.000 1.060 99 I HN 0.883 nan 8.210 nan 0.000 0.418 100 G N 0.921 109.769 108.800 0.080 0.000 2.422 100 G HA2 -0.202 3.759 3.960 0.001 0.000 0.218 100 G HA3 -0.202 3.759 3.960 0.001 0.000 0.218 100 G C 1.523 176.456 174.900 0.054 0.000 1.146 100 G CA 0.436 45.565 45.100 0.049 0.000 0.769 100 G HN 0.481 nan 8.290 nan 0.000 0.547 101 E N 0.113 120.367 120.200 0.090 0.000 2.106 101 E HA -0.016 4.334 4.350 0.001 0.000 0.192 101 E C 2.490 179.101 176.600 0.019 0.000 0.984 101 E CA 0.417 56.853 56.400 0.059 0.000 0.806 101 E CB -0.159 29.584 29.700 0.071 0.000 0.750 101 E HN 0.408 nan 8.360 nan 0.000 0.458 102 L N 0.971 122.203 121.223 0.015 0.000 2.156 102 L HA -0.135 4.205 4.340 0.001 0.000 0.208 102 L C 2.231 179.102 176.870 0.003 0.000 1.095 102 L CA 1.015 55.849 54.840 -0.010 0.000 0.770 102 L CB -0.303 41.749 42.059 -0.011 0.000 0.914 102 L HN 0.095 nan 8.230 nan 0.000 0.439 103 E N -0.065 120.146 120.200 0.018 0.000 2.152 103 E HA -0.092 4.258 4.350 0.001 0.000 0.192 103 E C 1.055 177.665 176.600 0.016 0.000 0.983 103 E CA 0.234 56.647 56.400 0.021 0.000 0.818 103 E CB 0.107 29.820 29.700 0.023 0.000 0.758 103 E HN 0.381 nan 8.360 nan 0.000 0.467 119 S N 3.470 119.214 115.700 0.073 0.000 2.549 119 S HA 0.453 4.923 4.470 0.001 0.000 0.286 119 S C 1.481 176.125 174.600 0.074 0.000 1.314 119 S CA 0.407 58.648 58.200 0.069 0.000 1.062 119 S CB 1.604 64.846 63.200 0.070 0.000 0.865 119 S HN 1.867 nan 8.310 nan 0.000 0.498 120 A N 4.453 127.312 122.820 0.065 0.000 2.070 120 A HA 0.111 4.431 4.320 0.001 0.000 0.220 120 A C 2.164 179.804 177.584 0.094 0.000 1.159 120 A CA 1.549 53.630 52.037 0.073 0.000 0.656 120 A CB -1.493 17.544 19.000 0.061 0.000 0.800 120 A HN 1.202 nan 8.150 nan 0.000 0.453 121 G N -0.465 108.390 108.800 0.091 0.000 2.432 121 G HA2 -0.126 3.834 3.960 0.001 0.000 0.219 121 G HA3 -0.126 3.834 3.960 0.001 0.000 0.219 121 G C 1.228 176.260 174.900 0.219 0.000 1.135 121 G CA 0.901 46.074 45.100 0.121 0.000 0.767 121 G HN 0.370 nan 8.290 nan 0.000 0.550 122 L N -0.096 121.241 121.223 0.190 0.000 2.353 122 L HA 0.134 4.475 4.340 0.001 0.000 0.220 122 L C 2.366 179.427 176.870 0.319 0.000 1.133 122 L CA 1.116 56.111 54.840 0.259 0.000 0.798 122 L CB -0.264 41.889 42.059 0.156 0.000 0.922 122 L HN 0.364 nan 8.230 nan 0.000 0.445 123 L N -1.949 119.393 121.223 0.198 0.000 2.609 123 L HA 0.099 4.440 4.340 0.001 0.000 0.230 123 L C 1.765 178.652 176.870 0.028 0.000 1.064 123 L CA 0.932 55.833 54.840 0.101 0.000 0.873 123 L CB -0.001 42.104 42.059 0.078 0.000 1.139 123 L HN 0.214 nan 8.230 nan 0.000 0.490 124 T N -3.304 111.294 114.554 0.074 0.000 3.145 124 T HA 0.053 4.403 4.350 0.001 0.000 0.255 124 T C 1.463 176.193 174.700 0.050 0.000 1.039 124 T CA 0.318 62.442 62.100 0.040 0.000 0.928 124 T CB -0.666 68.249 68.868 0.078 0.000 1.029 124 T HN 0.523 nan 8.240 nan 0.000 0.554 125 Y N 1.366 121.698 120.300 0.052 0.000 2.373 125 Y HA 0.308 4.858 4.550 0.001 0.000 0.293 125 Y C -1.205 174.742 175.900 0.079 0.000 1.129 125 Y CA -0.376 57.766 58.100 0.070 0.000 1.226 125 Y CB -1.700 36.842 38.460 0.137 0.000 1.000 125 Y HN 0.187 nan 8.280 nan 0.000 0.549 126 P HA -0.054 nan 4.420 nan 0.000 0.218 126 P C -1.396 175.834 177.300 -0.117 0.000 1.148 126 P CA 1.713 64.606 63.100 -0.346 0.000 0.822 126 P CB -0.888 30.604 31.700 -0.348 0.000 0.784 127 P HA -0.027 nan 4.420 nan 0.000 0.222 127 P C 0.775 178.062 177.300 -0.022 0.000 1.153 127 P CA 0.525 63.587 63.100 -0.064 0.000 0.798 127 P CB -0.148 31.523 31.700 -0.049 0.000 0.796 131 A N 0.772 123.477 122.820 -0.191 0.000 1.873 131 A HA -0.072 4.249 4.320 0.001 0.000 0.215 131 A C 1.594 178.975 177.584 -0.338 0.000 1.186 131 A CA 2.127 54.018 52.037 -0.244 0.000 0.616 131 A CB -0.655 18.248 19.000 -0.161 0.000 0.823 131 A HN 0.451 nan 8.150 nan 0.000 0.442 132 D N 0.177 120.462 120.400 -0.191 0.000 2.154 132 D HA -0.204 4.436 4.640 0.001 0.000 0.190 132 D C 1.823 177.610 176.300 -0.856 0.000 1.003 132 D CA 1.739 55.612 54.000 -0.212 0.000 0.849 132 D CB -0.380 40.432 40.800 0.021 0.000 0.942 132 D HN 0.537 nan 8.370 nan 0.000 0.446 133 I N 0.430 120.577 120.570 -0.704 0.000 2.094 133 I HA -0.232 3.938 4.170 0.001 0.000 0.234 133 I C 2.537 178.422 176.117 -0.387 0.000 1.063 133 I CA 0.653 61.588 61.300 -0.608 0.000 1.328 133 I CB -0.299 37.525 38.000 -0.293 0.000 1.058 133 I HN -0.061 nan 8.210 nan 0.000 0.400 134 L N 0.309 121.337 121.223 -0.325 0.000 2.137 134 L HA -0.266 4.074 4.340 0.001 0.000 0.213 134 L C 2.503 179.286 176.870 -0.144 0.000 1.085 134 L CA 1.194 55.917 54.840 -0.195 0.000 0.760 134 L CB -0.774 41.025 42.059 -0.433 0.000 0.893 134 L HN 0.332 nan 8.230 nan 0.000 0.434 135 L N -1.258 119.706 121.223 -0.433 0.000 2.189 135 L HA -0.242 4.098 4.340 0.001 0.000 0.214 135 L C 1.610 177.976 176.870 -0.839 0.000 1.097 135 L CA 1.398 55.807 54.840 -0.720 0.000 0.764 135 L CB -0.336 41.017 42.059 -1.176 0.000 0.900 135 L HN 0.324 nan 8.230 nan 0.000 0.436 136 Y N -1.675 118.475 120.300 -0.250 0.000 2.555 136 Y HA 0.179 4.730 4.550 0.000 0.000 0.259 136 Y C 0.769 176.600 175.900 -0.115 0.000 1.179 136 Y CA -0.817 57.131 58.100 -0.254 0.000 1.230 136 Y CB -0.580 37.554 38.460 -0.544 0.000 1.146 136 Y HN 0.121 nan 8.280 nan 0.000 0.526 137 N N 0.540 119.238 118.700 -0.004 0.000 2.727 137 N HA -0.191 4.549 4.740 0.001 0.000 0.249 137 N C -0.039 175.521 175.510 0.085 0.000 1.048 137 N CA 0.895 53.971 53.050 0.043 0.000 0.714 137 N CB -0.613 37.895 38.487 0.035 0.000 0.959 137 N HN 0.400 nan 8.380 nan 0.000 0.544 138 T N -2.745 111.859 114.554 0.084 0.000 2.919 138 T HA 0.189 4.540 4.350 0.001 0.000 0.302 138 T C 0.757 175.517 174.700 0.100 0.000 1.031 138 T CA 0.201 62.375 62.100 0.124 0.000 1.127 138 T CB 1.013 69.978 68.868 0.160 0.000 0.952 138 T HN 0.128 nan 8.240 nan 0.000 0.540 139 D N 2.448 122.921 120.400 0.122 0.000 2.262 139 D HA 0.270 4.911 4.640 0.001 0.000 0.212 139 D C 0.106 176.462 176.300 0.093 0.000 0.964 139 D CA 0.436 54.500 54.000 0.106 0.000 0.875 139 D CB 0.200 41.079 40.800 0.131 0.000 0.996 139 D HN 0.565 nan 8.370 nan 0.000 0.497 140 I N 0.549 121.179 120.570 0.100 0.000 2.569 140 I HA 0.323 4.493 4.170 0.001 0.000 0.296 140 I C -1.043 175.124 176.117 0.083 0.000 1.028 140 I CA -0.956 60.386 61.300 0.070 0.000 1.082 140 I CB 2.838 40.853 38.000 0.027 0.000 1.264 140 I HN -0.324 nan 8.210 nan 0.000 0.429 141 V N 6.565 126.526 119.914 0.078 0.000 2.376 141 V HA 0.327 4.447 4.120 0.001 0.000 0.287 141 V C -2.228 173.920 176.094 0.092 0.000 1.015 141 V CA -1.459 60.902 62.300 0.102 0.000 0.834 141 V CB 1.602 33.486 31.823 0.101 0.000 1.001 141 V HN 0.564 nan 8.190 nan 0.000 0.428 142 P HA 0.142 nan 4.420 nan 0.000 0.249 142 P C -0.383 176.994 177.300 0.129 0.000 1.737 142 P CA 0.324 63.515 63.100 0.152 0.000 1.128 142 P CB 0.481 32.385 31.700 0.339 0.000 1.942 143 V N 0.197 120.167 119.914 0.093 0.000 3.074 143 V HA 0.936 5.056 4.120 0.001 0.000 0.314 143 V C 0.425 176.559 176.094 0.066 0.000 1.117 143 V CA -0.792 61.557 62.300 0.083 0.000 1.014 143 V CB 1.677 33.551 31.823 0.085 0.000 1.057 143 V HN 0.320 nan 8.190 nan 0.000 0.438 144 G N 0.385 109.222 108.800 0.061 0.000 2.494 144 G HA2 0.356 4.317 3.960 0.001 0.000 0.270 144 G HA3 0.356 4.317 3.960 0.001 0.000 0.270 144 G C 0.346 175.270 174.900 0.039 0.000 1.423 144 G CA -0.049 45.079 45.100 0.047 0.000 1.055 144 G HN 0.813 nan 8.290 nan 0.000 0.536 145 E N 0.318 120.536 120.200 0.029 0.000 2.285 145 E HA -0.089 4.261 4.350 0.001 0.000 0.194 145 E C 2.111 178.718 176.600 0.012 0.000 0.997 145 E CA 0.873 57.283 56.400 0.018 0.000 0.845 145 E CB 0.003 29.711 29.700 0.013 0.000 0.782 145 E HN 0.589 nan 8.360 nan 0.000 0.491 146 D N 0.698 121.112 120.400 0.023 0.000 2.178 146 D HA -0.176 4.464 4.640 0.001 0.000 0.201 146 D C 1.268 177.585 176.300 0.029 0.000 0.980 146 D CA 0.790 54.805 54.000 0.024 0.000 0.842 146 D CB -0.218 40.607 40.800 0.042 0.000 0.948 146 D HN 0.112 nan 8.370 nan 0.000 0.472 147 Q N -0.050 119.790 119.800 0.066 0.000 2.246 147 Q HA 0.097 4.437 4.340 0.001 0.000 0.202 147 Q C 1.679 177.715 176.000 0.059 0.000 0.883 147 Q CA -0.094 55.792 55.803 0.138 0.000 0.952 147 Q CB 0.712 29.552 28.738 0.169 0.000 1.078 147 Q HN 0.385 nan 8.270 nan 0.000 0.493 148 K N 1.011 121.408 120.400 -0.006 0.000 2.097 148 K HA -0.112 4.208 4.320 0.001 0.000 0.205 148 K C 1.615 178.185 176.600 -0.050 0.000 1.050 148 K CA 0.920 57.199 56.287 -0.014 0.000 0.938 148 K CB 0.359 32.850 32.500 -0.014 0.000 0.718 148 K HN 0.225 nan 8.250 nan 0.000 0.442 149 Q N -0.486 119.231 119.800 -0.139 0.000 2.119 149 Q HA -0.158 4.183 4.340 0.001 0.000 0.201 149 Q C 2.012 177.936 176.000 -0.127 0.000 0.972 149 Q CA 1.163 56.865 55.803 -0.167 0.000 0.847 149 Q CB 0.010 28.587 28.738 -0.268 0.000 0.903 149 Q HN 0.475 nan 8.270 nan 0.000 0.433 150 H N 0.202 119.265 119.070 -0.010 0.000 2.293 150 H HA -0.131 4.426 4.556 0.001 0.000 0.300 150 H C 2.123 177.431 175.328 -0.033 0.000 1.082 150 H CA 1.101 57.134 56.048 -0.025 0.000 1.308 150 H CB -0.138 29.626 29.762 0.003 0.000 1.375 150 H HN 0.202 nan 8.280 nan 0.000 0.495 151 I N 1.356 121.987 120.570 0.102 0.000 2.226 151 I HA -0.179 3.991 4.170 0.001 0.000 0.245 151 I C 2.331 178.452 176.117 0.007 0.000 1.100 151 I CA 0.857 62.182 61.300 0.041 0.000 1.374 151 I CB -1.063 36.960 38.000 0.038 0.000 1.057 151 I HN 0.137 nan 8.210 nan 0.000 0.413 152 E N 0.358 120.559 120.200 0.002 0.000 2.118 152 E HA -0.220 4.130 4.350 0.001 0.000 0.195 152 E C 2.246 178.834 176.600 -0.019 0.000 0.992 152 E CA 1.005 57.398 56.400 -0.011 0.000 0.804 152 E CB -0.469 29.222 29.700 -0.015 0.000 0.741 152 E HN 0.368 nan 8.360 nan 0.000 0.458 153 L N 0.730 121.943 121.223 -0.016 0.000 2.027 153 L HA -0.122 4.218 4.340 0.001 0.000 0.206 153 L C 2.536 179.366 176.870 -0.067 0.000 1.074 153 L CA 2.358 57.179 54.840 -0.031 0.000 0.745 153 L CB -1.005 41.045 42.059 -0.015 0.000 0.898 153 L HN 0.185 nan 8.230 nan 0.000 0.433 154 T N -2.183 112.328 114.554 -0.071 0.000 2.962 154 T HA -0.168 4.182 4.350 0.001 0.000 0.270 154 T C 2.010 176.622 174.700 -0.146 0.000 1.088 154 T CA 1.183 63.202 62.100 -0.134 0.000 1.127 154 T CB -0.274 68.512 68.868 -0.136 0.000 0.883 154 T HN 0.416 nan 8.240 nan 0.000 0.493 155 R N 0.332 120.780 120.500 -0.086 0.000 2.119 155 R HA 0.052 4.392 4.340 0.001 0.000 0.222 155 R C 2.122 178.385 176.300 -0.061 0.000 1.088 155 R CA 1.322 57.382 56.100 -0.067 0.000 0.984 155 R CB -0.083 30.199 30.300 -0.031 0.000 0.884 155 R HN 0.422 nan 8.270 nan 0.000 0.447 156 D N 0.828 121.192 120.400 -0.059 0.000 2.103 156 D HA -0.098 4.542 4.640 0.001 0.000 0.199 156 D C 1.992 178.251 176.300 -0.068 0.000 0.978 156 D CA 0.965 54.938 54.000 -0.046 0.000 0.829 156 D CB -0.101 40.678 40.800 -0.035 0.000 0.981 156 D HN 0.120 nan 8.370 nan 0.000 0.464 157 L N 0.797 121.950 121.223 -0.116 0.000 2.046 157 L HA -0.174 4.166 4.340 0.001 0.000 0.208 157 L C 2.553 179.341 176.870 -0.136 0.000 1.077 157 L CA 1.144 55.897 54.840 -0.145 0.000 0.747 157 L CB -0.508 41.425 42.059 -0.210 0.000 0.896 157 L HN -0.019 nan 8.230 nan 0.000 0.432 158 A N -0.311 122.373 122.820 -0.227 0.000 1.851 158 A HA -0.242 4.078 4.320 0.001 0.000 0.216 158 A C 2.252 179.871 177.584 0.058 0.000 1.195 158 A CA 1.733 53.635 52.037 -0.225 0.000 0.622 158 A CB -0.552 18.317 19.000 -0.218 0.000 0.831 158 A HN 0.336 nan 8.150 nan 0.000 0.444 159 E N -0.524 119.692 120.200 0.028 0.000 2.058 159 E HA -0.242 4.108 4.350 0.001 0.000 0.194 159 E C 2.231 178.876 176.600 0.075 0.000 0.997 159 E CA 1.582 58.018 56.400 0.060 0.000 0.801 159 E CB -0.338 29.378 29.700 0.027 0.000 0.746 159 E HN 0.655 nan 8.360 nan 0.000 0.450 160 R N -0.394 120.132 120.500 0.044 0.000 2.105 160 R HA -0.164 4.177 4.340 0.001 0.000 0.239 160 R C 2.362 178.698 176.300 0.060 0.000 1.135 160 R CA 1.574 57.690 56.100 0.026 0.000 0.967 160 R CB -0.593 29.689 30.300 -0.029 0.000 0.861 160 R HN 0.166 nan 8.270 nan 0.000 0.442 161 F N 1.294 121.244 119.950 -0.001 0.000 2.128 161 F HA -0.116 4.411 4.527 0.001 0.000 0.295 161 F C 1.768 177.615 175.800 0.079 0.000 1.100 161 F CA 1.513 59.552 58.000 0.064 0.000 1.260 161 F CB -0.167 38.954 39.000 0.201 0.000 1.009 161 F HN 0.098 nan 8.300 nan 0.000 0.476 162 N N 0.775 119.722 118.700 0.411 0.000 2.166 162 N HA -0.163 4.577 4.740 0.001 0.000 0.186 162 N C 1.670 177.232 175.510 0.086 0.000 1.019 162 N CA 1.294 54.500 53.050 0.260 0.000 0.856 162 N CB -0.337 38.279 38.487 0.215 0.000 0.993 162 N HN 0.387 nan 8.380 nan 0.000 0.426 163 K N 0.536 120.966 120.400 0.050 0.000 2.103 163 K HA -0.041 4.280 4.320 0.001 0.000 0.204 163 K C 1.306 177.880 176.600 -0.043 0.000 1.052 163 K CA 0.225 56.514 56.287 0.005 0.000 0.945 163 K CB 0.133 32.638 32.500 0.009 0.000 0.722 163 K HN 0.142 nan 8.250 nan 0.000 0.443 170 T N 5.056 119.707 114.554 0.161 0.000 2.853 170 T HA 0.335 4.685 4.350 0.001 0.000 0.298 170 T C 0.520 175.262 174.700 0.071 0.000 0.978 170 T CA -0.249 61.909 62.100 0.095 0.000 1.152 170 T CB 0.251 69.162 68.868 0.072 0.000 0.914 170 T HN 0.204 nan 8.240 nan 0.000 0.539 171 I N 6.835 127.436 120.570 0.051 0.000 2.494 171 I HA 0.161 4.331 4.170 0.001 0.000 0.289 171 I C -1.503 174.624 176.117 0.017 0.000 1.106 171 I CA -3.097 58.214 61.300 0.019 0.000 1.369 171 I CB -0.658 37.355 38.000 0.022 0.000 1.410 171 I HN 0.374 nan 8.210 nan 0.000 0.523 172 P HA 0.263 nan 4.420 nan 0.000 0.272 172 P C -0.518 176.795 177.300 0.022 0.000 1.240 172 P CA -0.218 62.890 63.100 0.013 0.000 0.791 172 P CB 1.209 32.903 31.700 -0.010 0.000 0.978 173 E N -0.703 119.518 120.200 0.035 0.000 2.336 173 E HA 0.628 4.978 4.350 0.001 0.000 0.267 173 E C -0.908 175.715 176.600 0.039 0.000 0.906 173 E CA -0.984 55.437 56.400 0.034 0.000 0.781 173 E CB 1.836 31.560 29.700 0.039 0.000 1.261 173 E HN 0.428 nan 8.360 nan 0.000 0.436 174 A N 2.745 125.586 122.820 0.035 0.000 2.273 174 A HA 0.610 4.930 4.320 0.001 0.000 0.320 174 A C -0.671 176.933 177.584 0.033 0.000 1.358 174 A CA -0.460 51.601 52.037 0.040 0.000 0.910 174 A CB -0.172 18.852 19.000 0.039 0.000 1.159 174 A HN 0.597 nan 8.150 nan 0.000 0.526 175 R N 2.161 122.680 120.500 0.032 0.000 2.548 175 R HA 0.592 4.932 4.340 0.001 0.000 0.280 175 R C -1.759 174.547 176.300 0.010 0.000 1.061 175 R CA -0.681 55.430 56.100 0.018 0.000 0.915 175 R CB 0.932 31.239 30.300 0.012 0.000 1.210 175 R HN 0.387 nan 8.270 nan 0.000 0.442 176 I N 5.161 125.734 120.570 0.005 0.000 2.347 176 I HA 0.173 4.344 4.170 0.001 0.000 0.294 176 I C -1.540 174.519 176.117 -0.096 0.000 1.090 176 I CA -2.273 59.016 61.300 -0.018 0.000 1.314 176 I CB 1.333 39.334 38.000 0.001 0.000 1.423 176 I HN 0.543 nan 8.210 nan 0.000 0.503 177 P HA -0.097 nan 4.420 nan 0.000 0.216 177 P C -0.181 177.029 177.300 -0.151 0.000 1.150 177 P CA 1.404 64.395 63.100 -0.182 0.000 0.837 177 P CB 0.218 31.724 31.700 -0.324 0.000 0.786 178 K N -0.494 119.776 120.400 -0.217 0.000 2.604 178 K HA 0.362 4.682 4.320 0.001 0.000 0.247 178 K C -1.266 175.246 176.600 -0.147 0.000 0.956 178 K CA -0.662 55.533 56.287 -0.154 0.000 0.896 178 K CB 2.471 34.878 32.500 -0.155 0.000 1.131 178 K HN -0.288 nan 8.250 nan 0.000 0.440 179 V N 2.232 122.094 119.914 -0.087 0.000 2.530 179 V HA 0.200 4.320 4.120 0.001 0.000 0.282 179 V C 0.910 176.973 176.094 -0.052 0.000 1.048 179 V CA -0.354 61.909 62.300 -0.062 0.000 0.997 179 V CB 1.315 33.120 31.823 -0.030 0.000 0.987 179 V HN 0.877 nan 8.190 nan 0.000 0.477 180 G N 3.559 112.332 108.800 -0.045 0.000 2.442 180 G HA2 0.468 4.428 3.960 0.001 0.000 0.249 180 G HA3 0.468 4.428 3.960 0.001 0.000 0.249 180 G C 0.298 175.201 174.900 0.005 0.000 1.263 180 G CA 0.078 45.166 45.100 -0.020 0.000 0.846 180 G HN 1.182 nan 8.290 nan 0.000 0.555 181 A N 2.691 125.522 122.820 0.018 0.000 2.546 181 A HA 0.270 4.591 4.320 0.001 0.000 0.243 181 A C 1.041 178.656 177.584 0.053 0.000 1.063 181 A CA -0.098 51.963 52.037 0.039 0.000 0.757 181 A CB 0.060 19.091 19.000 0.051 0.000 0.991 181 A HN 0.768 nan 8.150 nan 0.000 0.503 182 R N 2.031 122.564 120.500 0.055 0.000 2.458 182 R HA 0.141 4.481 4.340 0.001 0.000 0.303 182 R C 0.104 176.441 176.300 0.061 0.000 1.013 182 R CA -0.085 56.046 56.100 0.052 0.000 1.026 182 R CB -0.009 30.319 30.300 0.046 0.000 0.948 182 R HN 0.623 nan 8.270 nan 0.000 0.417 186 L N 1.979 123.214 121.223 0.019 0.000 2.433 186 L HA 0.202 4.543 4.340 0.001 0.000 0.200 186 L C 2.539 179.400 176.870 -0.014 0.000 1.059 186 L CA 0.923 55.762 54.840 -0.003 0.000 0.835 186 L CB -0.552 41.500 42.059 -0.011 0.000 1.076 186 L HN 0.709 nan 8.230 nan 0.000 0.481 187 V N -3.153 116.754 119.914 -0.012 0.000 2.594 187 V HA -0.100 4.021 4.120 0.001 0.000 0.253 187 V C 0.350 176.440 176.094 -0.007 0.000 1.069 187 V CA 1.401 63.694 62.300 -0.011 0.000 1.082 187 V CB -0.361 31.458 31.823 -0.008 0.000 0.680 187 V HN 0.287 nan 8.190 nan 0.000 0.469 188 D N -0.315 120.085 120.400 0.001 0.000 2.696 188 D HA 0.405 5.046 4.640 0.001 0.000 0.251 188 D C -2.453 173.846 176.300 -0.002 0.000 1.188 188 D CA -1.686 52.315 54.000 0.001 0.000 0.876 188 D CB 2.468 43.275 40.800 0.012 0.000 1.334 188 D HN 0.046 nan 8.370 nan 0.000 0.540 189 P HA 0.047 nan 4.420 nan 0.000 0.231 189 P C 1.086 178.379 177.300 -0.011 0.000 1.168 189 P CA 0.533 63.621 63.100 -0.020 0.000 0.779 189 P CB 0.681 32.358 31.700 -0.039 0.000 0.844 190 T N -1.717 112.834 114.554 -0.005 0.000 3.037 190 T HA 0.130 4.480 4.350 0.001 0.000 0.252 190 T C 0.682 175.387 174.700 0.008 0.000 1.073 190 T CA 0.267 62.367 62.100 -0.001 0.000 1.091 190 T CB -0.126 68.740 68.868 -0.002 0.000 0.935 190 T HN -0.072 nan 8.240 nan 0.000 0.488 191 K N 2.776 123.184 120.400 0.013 0.000 2.227 191 K HA 0.294 4.615 4.320 0.001 0.000 0.280 191 K C 0.288 176.904 176.600 0.027 0.000 1.041 191 K CA -0.411 55.888 56.287 0.020 0.000 0.905 191 K CB 1.296 33.810 32.500 0.024 0.000 1.068 191 K HN 0.153 nan 8.250 nan 0.000 0.470 195 K N 1.845 121.965 120.400 -0.468 0.000 2.442 195 K HA 0.024 4.345 4.320 0.001 0.000 0.198 195 K C 0.950 177.225 176.600 -0.543 0.000 1.044 195 K CA 1.877 57.672 56.287 -0.820 0.000 0.948 195 K CB -0.230 32.011 32.500 -0.431 0.000 0.762 195 K HN 0.314 nan 8.250 nan 0.000 0.472 196 S N 0.880 116.418 115.700 -0.271 0.000 2.575 196 S HA -0.007 4.463 4.470 0.001 0.000 0.215 196 S C 0.083 174.659 174.600 -0.039 0.000 0.966 196 S CA -0.386 57.744 58.200 -0.118 0.000 0.911 196 S CB -0.163 62.994 63.200 -0.071 0.000 0.780 196 S HN 0.342 nan 8.310 nan 0.000 0.514 197 D N 2.570 122.959 120.400 -0.019 0.000 2.488 197 D HA 0.033 4.673 4.640 0.001 0.000 0.238 197 D C -1.868 174.521 176.300 0.148 0.000 1.138 197 D CA -1.063 53.000 54.000 0.105 0.000 0.873 197 D CB 1.184 42.116 40.800 0.221 0.000 1.183 197 D HN 0.032 nan 8.370 nan 0.000 0.458 198 P HA -0.001 nan 4.420 nan 0.000 0.233 198 P C -0.170 177.179 177.300 0.083 0.000 1.167 198 P CA 0.563 63.710 63.100 0.077 0.000 0.770 198 P CB 0.200 31.927 31.700 0.045 0.000 0.837 199 N N -0.022 118.737 118.700 0.098 0.000 2.511 199 N HA 0.176 4.916 4.740 0.001 0.000 0.249 199 N C -1.960 173.558 175.510 0.012 0.000 0.971 199 N CA -2.215 50.861 53.050 0.045 0.000 0.938 199 N CB 1.410 39.910 38.487 0.020 0.000 1.131 199 N HN -0.183 nan 8.380 nan 0.000 0.505 200 P HA -0.100 nan 4.420 nan 0.000 0.228 200 P C 0.427 177.354 177.300 -0.623 0.000 1.151 200 P CA 0.948 63.788 63.100 -0.434 0.000 0.770 200 P CB 0.217 31.801 31.700 -0.194 0.000 0.786 201 K N -0.551 119.671 120.400 -0.297 0.000 2.525 201 K HA 0.167 4.487 4.320 0.001 0.000 0.192 201 K C 1.699 178.182 176.600 -0.194 0.000 1.029 201 K CA 0.531 56.683 56.287 -0.225 0.000 1.029 201 K CB -0.123 32.307 32.500 -0.116 0.000 0.814 201 K HN 0.087 nan 8.250 nan 0.000 0.503 202 A N 0.843 123.545 122.820 -0.195 0.000 2.072 202 A HA -0.022 4.299 4.320 0.001 0.000 0.216 202 A C 0.570 178.189 177.584 0.059 0.000 1.156 202 A CA 0.620 52.649 52.037 -0.013 0.000 0.701 202 A CB -0.125 18.953 19.000 0.131 0.000 0.816 202 A HN 0.343 nan 8.150 nan 0.000 0.458 203 Y N -3.986 116.310 120.300 -0.006 0.000 2.615 203 Y HA 0.780 5.331 4.550 0.000 0.000 0.341 203 Y C -0.962 174.929 175.900 -0.014 0.000 1.089 203 Y CA -2.082 56.014 58.100 -0.006 0.000 1.049 203 Y CB 0.789 39.247 38.460 -0.003 0.000 1.296 203 Y HN -0.122 nan 8.280 nan 0.000 0.470 204 I N 1.527 122.183 120.570 0.145 0.000 2.433 204 I HA 0.397 4.567 4.170 0.001 0.000 0.292 204 I C -0.230 175.977 176.117 0.149 0.000 1.001 204 I CA -0.512 60.825 61.300 0.063 0.000 1.119 204 I CB 2.259 40.260 38.000 0.002 0.000 1.289 204 I HN 0.780 nan 8.210 nan 0.000 0.438 205 T N 5.740 120.364 114.554 0.118 0.000 2.922 205 T HA 0.343 4.694 4.350 0.001 0.000 0.285 205 T C 1.373 176.055 174.700 -0.029 0.000 1.005 205 T CA -0.430 61.718 62.100 0.079 0.000 1.061 205 T CB 1.043 69.963 68.868 0.086 0.000 1.007 205 T HN 0.417 nan 8.240 nan 0.000 0.502 206 L N 2.208 123.384 121.223 -0.078 0.000 2.191 206 L HA 0.045 4.385 4.340 0.001 0.000 0.212 206 L C 1.694 178.459 176.870 -0.175 0.000 1.103 206 L CA 1.171 55.918 54.840 -0.155 0.000 0.769 206 L CB -0.190 41.763 42.059 -0.178 0.000 0.908 206 L HN 0.548 nan 8.230 nan 0.000 0.438 207 L N -0.781 120.336 121.223 -0.175 0.000 2.685 207 L HA 0.126 4.466 4.340 0.001 0.000 0.233 207 L C -0.240 176.582 176.870 -0.080 0.000 1.173 207 L CA -0.259 54.468 54.840 -0.187 0.000 0.961 207 L CB -0.165 41.727 42.059 -0.279 0.000 1.217 207 L HN 0.054 nan 8.230 nan 0.000 0.478 208 D N 1.181 121.545 120.400 -0.060 0.000 2.304 208 D HA 0.123 4.763 4.640 0.001 0.000 0.250 208 D C -0.079 176.203 176.300 -0.029 0.000 1.107 208 D CA -0.153 53.826 54.000 -0.035 0.000 0.885 208 D CB 1.234 42.012 40.800 -0.036 0.000 1.192 208 D HN 0.150 nan 8.370 nan 0.000 0.436 209 D N 0.372 120.763 120.400 -0.015 0.000 2.358 209 D HA 0.262 4.903 4.640 0.001 0.000 0.244 209 D C 0.948 177.235 176.300 -0.021 0.000 1.163 209 D CA -0.665 53.330 54.000 -0.008 0.000 0.945 209 D CB 0.687 41.488 40.800 0.003 0.000 1.152 209 D HN 0.209 nan 8.370 nan 0.000 0.451 210 A N 1.400 124.209 122.820 -0.019 0.000 1.903 210 A HA -0.325 3.995 4.320 0.001 0.000 0.219 210 A C 1.972 179.541 177.584 -0.026 0.000 1.191 210 A CA 2.682 54.704 52.037 -0.025 0.000 0.638 210 A CB -0.972 18.016 19.000 -0.020 0.000 0.823 210 A HN 0.743 nan 8.150 nan 0.000 0.451 211 K N -0.916 119.472 120.400 -0.020 0.000 1.987 211 K HA -0.167 4.153 4.320 0.001 0.000 0.216 211 K C 2.043 178.627 176.600 -0.027 0.000 1.051 211 K CA 2.455 58.730 56.287 -0.020 0.000 0.942 211 K CB -0.774 31.718 32.500 -0.015 0.000 0.722 211 K HN 0.429 nan 8.250 nan 0.000 0.444 212 T N 1.316 115.852 114.554 -0.030 0.000 2.684 212 T HA -0.150 4.201 4.350 0.001 0.000 0.267 212 T C 1.866 176.535 174.700 -0.051 0.000 1.036 212 T CA 1.838 63.913 62.100 -0.042 0.000 1.148 212 T CB -0.341 68.501 68.868 -0.044 0.000 0.863 212 T HN 0.211 nan 8.240 nan 0.000 0.436 213 I N 0.831 121.372 120.570 -0.049 0.000 2.194 213 I HA -0.226 3.945 4.170 0.001 0.000 0.246 213 I C 2.691 178.777 176.117 -0.052 0.000 1.093 213 I CA 1.542 62.809 61.300 -0.055 0.000 1.355 213 I CB -0.414 37.551 38.000 -0.057 0.000 1.046 213 I HN 0.332 nan 8.210 nan 0.000 0.413 214 E N 0.806 120.980 120.200 -0.043 0.000 2.028 214 E HA -0.208 4.142 4.350 0.001 0.000 0.191 214 E C 2.235 178.816 176.600 -0.031 0.000 0.988 214 E CA 1.112 57.490 56.400 -0.036 0.000 0.799 214 E CB 0.034 29.717 29.700 -0.027 0.000 0.755 214 E HN 0.332 nan 8.360 nan 0.000 0.447 215 K N 0.770 121.150 120.400 -0.033 0.000 2.044 215 K HA -0.202 4.118 4.320 0.001 0.000 0.210 215 K C 2.117 178.694 176.600 -0.039 0.000 1.049 215 K CA 1.361 57.629 56.287 -0.032 0.000 0.927 215 K CB -0.086 32.392 32.500 -0.036 0.000 0.713 215 K HN 0.002 nan 8.250 nan 0.000 0.443 216 K N 0.415 120.783 120.400 -0.054 0.000 2.097 216 K HA -0.065 4.255 4.320 0.001 0.000 0.206 216 K C 2.099 178.670 176.600 -0.048 0.000 1.049 216 K CA 0.973 57.220 56.287 -0.066 0.000 0.933 216 K CB -0.003 32.441 32.500 -0.092 0.000 0.717 216 K HN 0.167 nan 8.250 nan 0.000 0.442 217 I N 0.694 121.240 120.570 -0.041 0.000 2.406 217 I HA -0.188 3.983 4.170 0.001 0.000 0.249 217 I C 1.920 178.030 176.117 -0.013 0.000 1.122 217 I CA 1.048 62.329 61.300 -0.031 0.000 1.431 217 I CB -0.240 37.734 38.000 -0.043 0.000 1.087 217 I HN 0.056 nan 8.210 nan 0.000 0.424 218 K N 0.840 121.234 120.400 -0.010 0.000 2.283 218 K HA -0.033 4.287 4.320 0.001 0.000 0.202 218 K C 0.848 177.451 176.600 0.005 0.000 1.048 218 K CA 0.495 56.786 56.287 0.007 0.000 0.948 218 K CB 0.120 32.623 32.500 0.005 0.000 0.742 218 K HN 0.274 nan 8.250 nan 0.000 0.458 225 E N 1.537 121.779 120.200 0.069 0.000 2.204 225 E HA -0.022 4.328 4.350 0.001 0.000 0.194 225 E C 1.575 178.159 176.600 -0.026 0.000 0.989 225 E CA 1.081 57.499 56.400 0.031 0.000 0.824 225 E CB -0.210 29.513 29.700 0.039 0.000 0.756 225 E HN 0.649 nan 8.360 nan 0.000 0.477 226 G N 1.305 110.072 108.800 -0.056 0.000 2.168 226 G HA2 -0.301 3.659 3.960 0.001 0.000 0.263 226 G HA3 -0.301 3.659 3.960 0.001 0.000 0.263 226 G C 0.460 175.025 174.900 -0.558 0.000 0.977 226 G CA 0.994 45.804 45.100 -0.483 0.000 0.659 226 G HN 0.444 nan 8.290 nan 0.000 0.533 227 T N -0.233 114.200 114.554 -0.202 0.000 2.770 227 T HA 0.621 4.971 4.350 0.001 0.000 0.283 227 T C 0.525 175.232 174.700 0.011 0.000 0.988 227 T CA -1.074 60.958 62.100 -0.113 0.000 0.957 227 T CB 0.858 69.696 68.868 -0.050 0.000 0.930 227 T HN 0.566 nan 8.240 nan 0.000 0.443 228 I N 5.207 125.748 120.570 -0.047 0.000 2.574 228 I HA 0.290 4.460 4.170 0.001 0.000 0.291 228 I C 0.855 176.925 176.117 -0.078 0.000 1.131 228 I CA 0.367 61.588 61.300 -0.132 0.000 1.352 228 I CB -1.537 36.268 38.000 -0.325 0.000 1.431 228 I HN 0.706 nan 8.210 nan 0.000 0.543 229 R N 4.103 124.574 120.500 -0.049 0.000 2.712 229 R HA 0.402 4.742 4.340 0.001 0.000 0.272 229 R C -1.382 174.940 176.300 0.036 0.000 1.032 229 R CA -0.905 55.201 56.100 0.010 0.000 0.874 229 R CB 2.062 32.375 30.300 0.023 0.000 1.256 229 R HN 0.351 nan 8.270 nan 0.000 0.468 238 I N 2.516 122.965 120.570 -0.202 0.000 2.480 238 I HA 0.005 4.175 4.170 0.001 0.000 0.251 238 I C 2.590 178.623 176.117 -0.140 0.000 1.124 238 I CA 1.616 62.775 61.300 -0.235 0.000 1.444 238 I CB -0.480 37.297 38.000 -0.372 0.000 1.098 238 I HN 0.164 nan 8.210 nan 0.000 0.428 239 S N 1.209 116.784 115.700 -0.209 0.000 2.442 239 S HA -0.183 4.287 4.470 0.001 0.000 0.236 239 S C 1.683 176.265 174.600 -0.031 0.000 1.007 239 S CA 1.285 59.312 58.200 -0.289 0.000 0.965 239 S CB -0.398 62.248 63.200 -0.922 0.000 0.773 239 S HN 0.453 nan 8.310 nan 0.000 0.504 240 N N 1.501 120.184 118.700 -0.029 0.000 2.109 240 N HA 0.008 4.748 4.740 0.001 0.000 0.188 240 N C 1.445 177.026 175.510 0.119 0.000 1.034 240 N CA 0.839 53.921 53.050 0.052 0.000 0.846 240 N CB -0.477 38.018 38.487 0.015 0.000 1.010 240 N HN 0.113 nan 8.380 nan 0.000 0.425 241 L N 0.826 122.124 121.223 0.126 0.000 2.127 241 L HA -0.056 4.284 4.340 0.001 0.000 0.211 241 L C 2.174 179.251 176.870 0.344 0.000 1.089 241 L CA 1.070 56.042 54.840 0.222 0.000 0.757 241 L CB -1.107 41.141 42.059 0.315 0.000 0.899 241 L HN 0.285 nan 8.230 nan 0.000 0.434 242 L N -0.872 120.562 121.223 0.352 0.000 2.141 242 L HA -0.196 4.145 4.340 0.001 0.000 0.209 242 L C 2.337 179.384 176.870 0.296 0.000 1.094 242 L CA 0.935 56.001 54.840 0.377 0.000 0.763 242 L CB -0.349 41.894 42.059 0.308 0.000 0.908 242 L HN 0.373 nan 8.230 nan 0.000 0.437 243 N N -0.203 118.656 118.700 0.264 0.000 2.300 243 N HA -0.043 4.697 4.740 0.001 0.000 0.179 243 N C 1.843 177.454 175.510 0.168 0.000 1.016 243 N CA 1.067 54.239 53.050 0.204 0.000 0.876 243 N CB 0.151 38.760 38.487 0.204 0.000 0.979 243 N HN 0.326 nan 8.380 nan 0.000 0.432 244 I N -0.407 120.265 120.570 0.169 0.000 2.333 244 I HA -0.232 3.938 4.170 0.001 0.000 0.246 244 I C 2.082 178.282 176.117 0.138 0.000 1.106 244 I CA 0.676 62.052 61.300 0.126 0.000 1.411 244 I CB -0.228 37.825 38.000 0.089 0.000 1.082 244 I HN 0.041 nan 8.210 nan 0.000 0.420 245 Y N 1.100 121.420 120.300 0.034 0.000 2.200 245 Y HA -0.256 4.294 4.550 0.001 0.000 0.290 245 Y C 2.936 178.864 175.900 0.046 0.000 1.137 245 Y CA 1.451 59.549 58.100 -0.004 0.000 1.163 245 Y CB -0.485 37.937 38.460 -0.064 0.000 0.988 245 Y HN 0.130 nan 8.280 nan 0.000 0.518 246 S N -1.169 114.732 115.700 0.336 0.000 2.383 246 S HA -0.160 4.311 4.470 0.001 0.000 0.227 246 S C 1.960 176.650 174.600 0.151 0.000 1.026 246 S CA 2.065 60.394 58.200 0.215 0.000 0.981 246 S CB -0.751 62.532 63.200 0.138 0.000 0.818 246 S HN 0.669 nan 8.310 nan 0.000 0.472 247 T N 0.881 115.512 114.554 0.129 0.000 2.851 247 T HA 0.195 4.545 4.350 0.001 0.000 0.262 247 T C 1.868 176.623 174.700 0.091 0.000 1.043 247 T CA 0.829 62.983 62.100 0.090 0.000 1.140 247 T CB -0.540 68.375 68.868 0.079 0.000 0.872 247 T HN 0.364 nan 8.240 nan 0.000 0.446 248 L N 1.851 123.131 121.223 0.093 0.000 2.395 248 L HA 0.074 4.414 4.340 0.001 0.000 0.218 248 L C 2.876 179.775 176.870 0.049 0.000 1.130 248 L CA 1.212 56.092 54.840 0.066 0.000 0.826 248 L CB -0.490 41.575 42.059 0.010 0.000 0.941 248 L HN 0.502 nan 8.230 nan 0.000 0.451 249 S N -1.750 114.002 115.700 0.087 0.000 2.527 249 S HA 0.226 4.697 4.470 0.001 0.000 0.227 249 S C 1.585 176.243 174.600 0.098 0.000 1.059 249 S CA 0.588 58.848 58.200 0.100 0.000 0.919 249 S CB 1.070 64.391 63.200 0.201 0.000 0.805 249 S HN 0.412 nan 8.310 nan 0.000 0.500 250 G N 1.309 110.169 108.800 0.100 0.000 2.279 250 G HA2 -0.227 3.733 3.960 0.001 0.000 0.223 250 G HA3 -0.227 3.733 3.960 0.001 0.000 0.223 250 G C -0.079 174.865 174.900 0.074 0.000 1.015 250 G CA -0.029 45.114 45.100 0.072 0.000 0.621 250 G HN 0.745 nan 8.290 nan 0.000 0.506 251 Q N 1.676 121.537 119.800 0.101 0.000 2.352 251 Q HA 0.538 4.878 4.340 0.001 0.000 0.260 251 Q C 0.747 176.793 176.000 0.077 0.000 0.976 251 Q CA 0.344 56.198 55.803 0.085 0.000 0.881 251 Q CB 1.262 30.062 28.738 0.103 0.000 1.235 251 Q HN 0.754 nan 8.270 nan 0.000 0.419 252 S N 1.746 117.473 115.700 0.046 0.000 2.634 252 S HA 0.183 4.654 4.470 0.001 0.000 0.261 252 S C 0.965 175.580 174.600 0.025 0.000 1.271 252 S CA -0.597 57.618 58.200 0.026 0.000 0.985 252 S CB 0.460 63.663 63.200 0.004 0.000 0.968 252 S HN 0.672 nan 8.310 nan 0.000 0.568 253 I N 0.833 121.400 120.570 -0.004 0.000 2.226 253 I HA -0.131 4.039 4.170 0.001 0.000 0.245 253 I C 2.929 179.050 176.117 0.007 0.000 1.100 253 I CA 1.471 62.768 61.300 -0.005 0.000 1.374 253 I CB -0.350 37.593 38.000 -0.094 0.000 1.057 253 I HN 0.801 nan 8.210 nan 0.000 0.413 254 E N 0.531 120.724 120.200 -0.010 0.000 2.058 254 E HA -0.313 4.038 4.350 0.001 0.000 0.194 254 E C 2.046 178.657 176.600 0.019 0.000 0.997 254 E CA 1.720 58.122 56.400 0.002 0.000 0.801 254 E CB -0.026 29.670 29.700 -0.007 0.000 0.746 254 E HN 0.497 nan 8.360 nan 0.000 0.450 255 E N 0.649 120.860 120.200 0.019 0.000 2.033 255 E HA -0.214 4.137 4.350 0.001 0.000 0.199 255 E C 2.255 178.880 176.600 0.041 0.000 1.011 255 E CA 1.290 57.704 56.400 0.024 0.000 0.815 255 E CB -0.234 29.481 29.700 0.026 0.000 0.755 255 E HN 0.213 nan 8.360 nan 0.000 0.451 256 L N 0.363 121.626 121.223 0.067 0.000 2.265 256 L HA -0.161 4.179 4.340 0.001 0.000 0.215 256 L C 2.438 179.445 176.870 0.228 0.000 1.117 256 L CA 1.157 56.086 54.840 0.148 0.000 0.782 256 L CB -0.227 41.880 42.059 0.081 0.000 0.914 256 L HN 0.275 nan 8.230 nan 0.000 0.441 257 E N -0.439 119.830 120.200 0.116 0.000 2.072 257 E HA -0.154 4.196 4.350 0.001 0.000 0.190 257 E C 2.325 178.972 176.600 0.078 0.000 0.982 257 E CA 0.668 57.123 56.400 0.092 0.000 0.803 257 E CB 0.164 29.895 29.700 0.052 0.000 0.755 257 E HN 0.354 nan 8.360 nan 0.000 0.453 258 R N 0.432 120.959 120.500 0.046 0.000 2.070 258 R HA -0.167 4.174 4.340 0.001 0.000 0.232 258 R C 2.492 178.787 176.300 -0.008 0.000 1.138 258 R CA 1.525 57.635 56.100 0.017 0.000 0.936 258 R CB -0.346 29.956 30.300 0.002 0.000 0.839 258 R HN 0.173 nan 8.270 nan 0.000 0.429 259 Q N -0.111 119.663 119.800 -0.045 0.000 2.197 259 Q HA -0.212 4.129 4.340 0.001 0.000 0.211 259 Q C 0.146 175.974 176.000 -0.285 0.000 0.993 259 Q CA 1.698 57.379 55.803 -0.203 0.000 0.883 259 Q CB 0.058 28.605 28.738 -0.317 0.000 0.916 259 Q HN 0.402 nan 8.270 nan 0.000 0.418 260 Y N -0.375 119.940 120.300 0.025 0.000 2.781 260 Y HA 0.130 4.680 4.550 0.000 0.000 0.326 260 Y C 0.975 176.874 175.900 -0.001 0.000 1.019 260 Y CA -0.151 57.971 58.100 0.038 0.000 1.372 260 Y CB 0.346 38.853 38.460 0.079 0.000 1.260 260 Y HN 0.213 nan 8.280 nan 0.000 0.546 261 E N 0.669 120.914 120.200 0.076 0.000 2.028 261 E HA -0.103 4.247 4.350 0.001 0.000 0.191 261 E C 2.234 178.851 176.600 0.028 0.000 0.988 261 E CA 1.829 58.253 56.400 0.041 0.000 0.799 261 E CB -0.344 29.364 29.700 0.013 0.000 0.755 261 E HN 0.439 nan 8.360 nan 0.000 0.447 262 G N -0.083 108.734 108.800 0.027 0.000 3.088 262 G HA2 0.066 4.026 3.960 0.001 0.000 0.217 262 G HA3 0.066 4.026 3.960 0.001 0.000 0.217 262 G C 0.141 175.046 174.900 0.008 0.000 1.159 262 G CA -0.342 44.764 45.100 0.009 0.000 0.760 262 G HN -0.024 nan 8.290 nan 0.000 0.550 263 K N 0.232 120.657 120.400 0.041 0.000 2.210 263 K HA 0.605 4.926 4.320 0.001 0.000 0.236 263 K C 0.456 177.042 176.600 -0.022 0.000 1.016 263 K CA -0.566 55.759 56.287 0.064 0.000 0.913 263 K CB 0.990 33.614 32.500 0.207 0.000 1.141 263 K HN 0.022 nan 8.250 nan 0.000 0.462 264 G N -0.552 108.235 108.800 -0.023 0.000 2.671 264 G HA2 0.282 4.242 3.960 0.001 0.000 0.275 264 G HA3 0.282 4.242 3.960 0.001 0.000 0.275 264 G C -0.098 174.764 174.900 -0.064 0.000 1.368 264 G CA -0.192 44.807 45.100 -0.168 0.000 1.044 264 G HN 0.409 nan 8.290 nan 0.000 0.543 265 Y N 0.461 120.783 120.300 0.036 0.000 2.314 265 Y HA 0.107 4.658 4.550 0.001 0.000 0.294 265 Y C 2.889 178.867 175.900 0.131 0.000 1.119 265 Y CA 0.409 58.550 58.100 0.068 0.000 1.179 265 Y CB -0.978 37.502 38.460 0.032 0.000 1.025 265 Y HN 0.499 nan 8.280 nan 0.000 0.541 266 G N 0.828 109.765 108.800 0.227 0.000 2.599 266 G HA2 -0.317 3.644 3.960 0.001 0.000 0.219 266 G HA3 -0.317 3.644 3.960 0.001 0.000 0.219 266 G C 1.806 176.808 174.900 0.169 0.000 1.193 266 G CA 2.761 47.958 45.100 0.162 0.000 0.778 266 G HN 0.359 nan 8.290 nan 0.000 0.589 267 V N -1.841 118.187 119.914 0.190 0.000 2.358 267 V HA -0.004 4.116 4.120 0.001 0.000 0.246 267 V C 2.456 178.713 176.094 0.272 0.000 1.047 267 V CA 1.907 64.337 62.300 0.216 0.000 1.035 267 V CB -0.999 30.965 31.823 0.235 0.000 0.658 267 V HN 0.227 nan 8.190 nan 0.000 0.452 268 F N 1.660 121.671 119.950 0.102 0.000 2.095 268 F HA -0.108 4.420 4.527 0.001 0.000 0.298 268 F C 2.426 178.254 175.800 0.048 0.000 1.104 268 F CA 2.333 60.273 58.000 -0.100 0.000 1.232 268 F CB -0.297 38.557 39.000 -0.244 0.000 0.987 268 F HN 0.038 nan 8.300 nan 0.000 0.475 269 K N 0.028 120.520 120.400 0.153 0.000 2.001 269 K HA -0.117 4.203 4.320 0.001 0.000 0.208 269 K C 2.319 178.910 176.600 -0.015 0.000 1.048 269 K CA 1.242 57.555 56.287 0.042 0.000 0.932 269 K CB -0.695 31.873 32.500 0.113 0.000 0.715 269 K HN 0.323 nan 8.250 nan 0.000 0.437 270 A N 1.757 124.602 122.820 0.041 0.000 1.986 270 A HA -0.231 4.090 4.320 0.001 0.000 0.220 270 A C 1.572 179.158 177.584 0.003 0.000 1.171 270 A CA 2.079 54.131 52.037 0.026 0.000 0.640 270 A CB -0.398 18.635 19.000 0.056 0.000 0.811 270 A HN 0.230 nan 8.150 nan 0.000 0.451 271 D N -0.939 119.476 120.400 0.026 0.000 2.183 271 D HA -0.042 4.598 4.640 0.001 0.000 0.205 271 D C 1.841 178.043 176.300 -0.163 0.000 0.962 271 D CA 0.856 54.876 54.000 0.034 0.000 0.849 271 D CB -0.286 40.666 40.800 0.253 0.000 0.978 271 D HN 0.338 nan 8.370 nan 0.000 0.488 272 L N 1.183 122.241 121.223 -0.274 0.000 2.046 272 L HA -0.040 4.300 4.340 0.001 0.000 0.208 272 L C 2.048 178.715 176.870 -0.338 0.000 1.077 272 L CA 1.755 56.280 54.840 -0.526 0.000 0.747 272 L CB -0.882 40.925 42.059 -0.419 0.000 0.896 272 L HN -0.040 nan 8.230 nan 0.000 0.432 273 A N -1.264 121.441 122.820 -0.191 0.000 1.978 273 A HA -0.215 4.105 4.320 0.001 0.000 0.220 273 A C 2.150 179.656 177.584 -0.130 0.000 1.170 273 A CA 1.562 53.520 52.037 -0.132 0.000 0.636 273 A CB -0.514 18.439 19.000 -0.078 0.000 0.810 273 A HN 0.587 nan 8.150 nan 0.000 0.448 274 Q N -0.572 119.149 119.800 -0.132 0.000 2.172 274 Q HA -0.082 4.259 4.340 0.001 0.000 0.200 274 Q C 2.325 178.245 176.000 -0.134 0.000 0.964 274 Q CA 1.634 57.374 55.803 -0.106 0.000 0.855 274 Q CB -0.765 27.929 28.738 -0.072 0.000 0.918 274 Q HN 0.722 nan 8.270 nan 0.000 0.444 275 V N -1.829 117.953 119.914 -0.220 0.000 2.871 275 V HA -0.052 4.068 4.120 0.001 0.000 0.256 275 V C 1.934 177.921 176.094 -0.178 0.000 1.082 275 V CA 0.876 63.039 62.300 -0.228 0.000 1.105 275 V CB -0.191 31.400 31.823 -0.386 0.000 0.713 275 V HN 0.056 nan 8.190 nan 0.000 0.473 276 V N 0.393 120.201 119.914 -0.177 0.000 2.407 276 V HA -0.083 4.037 4.120 0.001 0.000 0.245 276 V C 2.479 178.507 176.094 -0.110 0.000 1.041 276 V CA 2.341 64.561 62.300 -0.133 0.000 1.040 276 V CB -0.420 31.331 31.823 -0.121 0.000 0.671 276 V HN 0.475 nan 8.190 nan 0.000 0.455 277 I N -0.208 120.304 120.570 -0.097 0.000 2.226 277 I HA -0.184 3.986 4.170 0.001 0.000 0.245 277 I C 2.630 178.708 176.117 -0.065 0.000 1.100 277 I CA 1.184 62.440 61.300 -0.073 0.000 1.374 277 I CB -0.273 37.691 38.000 -0.059 0.000 1.057 277 I HN 0.256 nan 8.210 nan 0.000 0.413 278 E N 0.496 120.655 120.200 -0.068 0.000 2.085 278 E HA -0.181 4.169 4.350 0.001 0.000 0.194 278 E C 2.271 178.841 176.600 -0.051 0.000 0.994 278 E CA 1.763 58.132 56.400 -0.052 0.000 0.801 278 E CB -0.624 29.043 29.700 -0.054 0.000 0.743 278 E HN 0.403 nan 8.360 nan 0.000 0.453 279 T N 0.869 115.380 114.554 -0.071 0.000 2.777 279 T HA -0.017 4.333 4.350 0.001 0.000 0.266 279 T C 1.936 176.566 174.700 -0.117 0.000 1.040 279 T CA 0.787 62.838 62.100 -0.081 0.000 1.141 279 T CB -0.078 68.734 68.868 -0.093 0.000 0.868 279 T HN 0.095 nan 8.240 nan 0.000 0.444 280 L N 0.604 121.753 121.223 -0.123 0.000 2.270 280 L HA 0.142 4.482 4.340 0.001 0.000 0.210 280 L C 2.847 179.677 176.870 -0.066 0.000 1.104 280 L CA 0.498 55.259 54.840 -0.132 0.000 0.804 280 L CB -0.558 41.425 42.059 -0.128 0.000 0.937 280 L HN 0.173 nan 8.230 nan 0.000 0.450 281 R N 1.479 121.955 120.500 -0.040 0.000 2.094 281 R HA -0.170 4.171 4.340 0.001 0.000 0.239 281 R C -0.514 175.798 176.300 0.020 0.000 1.137 281 R CA 1.998 58.096 56.100 -0.004 0.000 0.943 281 R CB -1.391 28.905 30.300 -0.008 0.000 0.850 281 R HN 0.240 nan 8.270 nan 0.000 0.433 282 P HA -0.104 nan 4.420 nan 0.000 0.217 282 P C 1.651 178.984 177.300 0.055 0.000 1.151 282 P CA 1.295 64.414 63.100 0.032 0.000 0.828 282 P CB -0.184 31.529 31.700 0.022 0.000 0.788 283 I N -0.228 120.358 120.570 0.026 0.000 2.286 283 I HA -0.230 3.940 4.170 0.001 0.000 0.248 283 I C 2.725 178.890 176.117 0.081 0.000 1.115 283 I CA 1.439 62.761 61.300 0.037 0.000 1.392 283 I CB -0.682 37.280 38.000 -0.063 0.000 1.065 283 I HN -0.019 nan 8.210 nan 0.000 0.418 284 Q N 0.337 120.175 119.800 0.063 0.000 2.123 284 Q HA -0.198 4.142 4.340 0.001 0.000 0.199 284 Q C 2.059 178.221 176.000 0.269 0.000 0.966 284 Q CA 1.154 57.029 55.803 0.121 0.000 0.845 284 Q CB -0.052 28.747 28.738 0.103 0.000 0.907 284 Q HN 0.500 nan 8.270 nan 0.000 0.439 285 E N 0.679 120.999 120.200 0.201 0.000 2.077 285 E HA -0.166 4.184 4.350 0.001 0.000 0.193 285 E C 2.021 178.749 176.600 0.214 0.000 0.989 285 E CA 0.965 57.484 56.400 0.198 0.000 0.800 285 E CB 0.163 29.924 29.700 0.102 0.000 0.746 285 E HN 0.192 nan 8.360 nan 0.000 0.452 286 R N -0.712 119.911 120.500 0.205 0.000 2.093 286 R HA -0.112 4.228 4.340 0.001 0.000 0.224 286 R C 2.314 178.813 176.300 0.332 0.000 1.101 286 R CA 1.139 57.393 56.100 0.257 0.000 0.979 286 R CB -0.368 30.098 30.300 0.276 0.000 0.877 286 R HN 0.290 nan 8.270 nan 0.000 0.441 287 Y N 1.022 121.416 120.300 0.157 0.000 2.256 287 Y HA -0.273 4.277 4.550 0.001 0.000 0.288 287 Y C 1.643 177.542 175.900 -0.002 0.000 1.155 287 Y CA 1.805 59.947 58.100 0.069 0.000 1.203 287 Y CB -0.246 38.146 38.460 -0.114 0.000 0.980 287 Y HN 0.152 nan 8.280 nan 0.000 0.530 288 H N -2.400 116.709 119.070 0.065 0.000 2.470 288 H HA -0.043 4.514 4.556 0.000 0.000 0.289 288 H C 1.899 177.188 175.328 -0.064 0.000 1.033 288 H CA 1.225 57.239 56.048 -0.056 0.000 1.331 288 H CB -0.082 29.724 29.762 0.073 0.000 1.414 288 H HN 0.614 nan 8.280 nan 0.000 0.545 289 H N -0.895 118.177 119.070 0.002 0.000 2.363 289 H HA -0.073 4.483 4.556 0.000 0.000 0.301 289 H C 0.569 175.784 175.328 -0.188 0.000 1.074 289 H CA 0.499 56.467 56.048 -0.134 0.000 1.354 289 H CB -0.344 29.272 29.762 -0.244 0.000 1.397 289 H HN 0.252 nan 8.280 nan 0.000 0.516 293 S N 1.404 117.045 115.700 -0.099 0.000 2.508 293 S HA 0.191 4.661 4.470 0.001 0.000 0.284 293 S C 0.703 175.290 174.600 -0.021 0.000 1.192 293 S CA 0.031 58.178 58.200 -0.088 0.000 1.070 293 S CB 1.507 64.558 63.200 -0.248 0.000 1.004 293 S HN 0.363 nan 8.310 nan 0.000 0.493 294 E N 2.551 122.752 120.200 0.002 0.000 2.416 294 E HA 0.074 4.425 4.350 0.001 0.000 0.189 294 E C 0.612 177.246 176.600 0.056 0.000 1.091 294 E CA 0.181 56.596 56.400 0.024 0.000 0.889 294 E CB 0.083 29.793 29.700 0.016 0.000 1.015 294 E HN 0.650 nan 8.360 nan 0.000 0.479 295 E N 0.235 120.488 120.200 0.088 0.000 2.474 295 E HA -0.000 4.350 4.350 0.001 0.000 0.194 295 E C 1.423 178.203 176.600 0.301 0.000 1.041 295 E CA -0.038 56.465 56.400 0.171 0.000 0.874 295 E CB 0.343 30.133 29.700 0.150 0.000 0.914 295 E HN 0.368 nan 8.360 nan 0.000 0.498 296 L N 1.128 122.504 121.223 0.255 0.000 2.131 296 L HA -0.053 4.287 4.340 0.001 0.000 0.206 296 L C 1.502 178.394 176.870 0.037 0.000 1.087 296 L CA 1.606 56.537 54.840 0.153 0.000 0.767 296 L CB -0.030 42.094 42.059 0.109 0.000 0.917 296 L HN -0.095 nan 8.230 nan 0.000 0.441 297 D N -0.854 119.571 120.400 0.042 0.000 2.269 297 D HA -0.141 4.500 4.640 0.001 0.000 0.208 297 D C 2.167 178.485 176.300 0.030 0.000 0.963 297 D CA 0.580 54.592 54.000 0.020 0.000 0.864 297 D CB 0.228 41.039 40.800 0.018 0.000 0.936 297 D HN 0.199 nan 8.370 nan 0.000 0.505 298 R N 0.233 120.766 120.500 0.055 0.000 2.090 298 R HA -0.016 4.324 4.340 0.001 0.000 0.228 298 R C 2.251 178.582 176.300 0.051 0.000 1.110 298 R CA 0.431 56.565 56.100 0.058 0.000 0.973 298 R CB -0.276 30.072 30.300 0.081 0.000 0.869 298 R HN -0.040 nan 8.270 nan 0.000 0.440 299 V N 0.460 120.404 119.914 0.050 0.000 2.548 299 V HA -0.137 3.983 4.120 0.001 0.000 0.249 299 V C 1.895 177.982 176.094 -0.012 0.000 1.055 299 V CA 1.362 63.667 62.300 0.009 0.000 1.065 299 V CB -0.240 31.545 31.823 -0.063 0.000 0.681 299 V HN 0.288 nan 8.190 nan 0.000 0.462 300 L N -0.396 120.818 121.223 -0.015 0.000 2.313 300 L HA -0.067 4.274 4.340 0.001 0.000 0.214 300 L C 1.986 178.878 176.870 0.036 0.000 1.119 300 L CA 0.907 55.748 54.840 0.002 0.000 0.809 300 L CB -0.420 41.627 42.059 -0.020 0.000 0.933 300 L HN 0.334 nan 8.230 nan 0.000 0.449 301 D N -0.265 120.152 120.400 0.028 0.000 2.162 301 D HA -0.137 4.503 4.640 0.001 0.000 0.205 301 D C 1.984 178.302 176.300 0.029 0.000 0.964 301 D CA 0.665 54.684 54.000 0.032 0.000 0.847 301 D CB 0.059 40.876 40.800 0.027 0.000 0.988 301 D HN 0.192 nan 8.370 nan 0.000 0.480 302 E N 0.302 120.517 120.200 0.025 0.000 2.048 302 E HA -0.187 4.163 4.350 0.001 0.000 0.202 302 E C 2.135 178.741 176.600 0.009 0.000 1.021 302 E CA 1.431 57.841 56.400 0.017 0.000 0.825 302 E CB -0.282 29.429 29.700 0.018 0.000 0.756 302 E HN 0.308 nan 8.360 nan 0.000 0.454 303 G N 0.286 109.098 108.800 0.020 0.000 2.418 303 G HA2 -0.240 3.720 3.960 0.001 0.000 0.217 303 G HA3 -0.240 3.720 3.960 0.001 0.000 0.217 303 G C 1.593 176.497 174.900 0.006 0.000 1.158 303 G CA 0.950 46.067 45.100 0.028 0.000 0.771 303 G HN 0.393 nan 8.290 nan 0.000 0.545 304 A N 0.526 123.384 122.820 0.063 0.000 1.898 304 A HA 0.061 4.381 4.320 0.001 0.000 0.216 304 A C 2.101 179.682 177.584 -0.004 0.000 1.181 304 A CA 1.834 53.902 52.037 0.052 0.000 0.620 304 A CB -0.395 18.671 19.000 0.110 0.000 0.819 304 A HN 0.422 nan 8.150 nan 0.000 0.442 305 E N -0.190 120.015 120.200 0.009 0.000 2.097 305 E HA -0.225 4.125 4.350 0.001 0.000 0.196 305 E C 2.058 178.655 176.600 -0.004 0.000 1.000 305 E CA 1.605 58.009 56.400 0.008 0.000 0.804 305 E CB -0.070 29.637 29.700 0.011 0.000 0.740 305 E HN 0.591 nan 8.360 nan 0.000 0.454 306 K N -0.225 120.160 120.400 -0.025 0.000 2.001 306 K HA -0.081 4.239 4.320 0.001 0.000 0.208 306 K C 2.176 178.770 176.600 -0.010 0.000 1.048 306 K CA 0.969 57.242 56.287 -0.023 0.000 0.932 306 K CB -0.145 32.323 32.500 -0.053 0.000 0.715 306 K HN 0.049 nan 8.250 nan 0.000 0.437 307 A N 1.607 124.352 122.820 -0.126 0.000 1.908 307 A HA -0.239 4.081 4.320 0.001 0.000 0.218 307 A C 1.824 179.447 177.584 0.064 0.000 1.181 307 A CA 1.968 53.920 52.037 -0.141 0.000 0.627 307 A CB -0.905 17.497 19.000 -0.997 0.000 0.818 307 A HN 0.396 nan 8.150 nan 0.000 0.445 308 N N -1.343 117.365 118.700 0.014 0.000 2.258 308 N HA -0.200 4.540 4.740 0.001 0.000 0.187 308 N C 1.986 177.523 175.510 0.045 0.000 1.012 308 N CA 1.357 54.441 53.050 0.057 0.000 0.870 308 N CB -0.088 38.426 38.487 0.046 0.000 0.977 308 N HN 0.589 nan 8.380 nan 0.000 0.434 309 R N -0.005 120.523 120.500 0.047 0.000 2.064 309 R HA 0.028 4.369 4.340 0.001 0.000 0.221 309 R C 1.852 178.175 176.300 0.039 0.000 1.136 309 R CA 0.660 56.781 56.100 0.035 0.000 0.980 309 R CB -0.230 30.090 30.300 0.033 0.000 0.876 309 R HN 0.013 nan 8.270 nan 0.000 0.437 310 V N 1.623 121.592 119.914 0.092 0.000 2.324 310 V HA -0.261 3.859 4.120 0.001 0.000 0.250 310 V C 2.473 178.547 176.094 -0.032 0.000 1.060 310 V CA 2.128 64.487 62.300 0.099 0.000 1.042 310 V CB -0.641 31.355 31.823 0.288 0.000 0.650 310 V HN 0.562 nan 8.190 nan 0.000 0.450 311 A N -1.283 121.507 122.820 -0.049 0.000 1.898 311 A HA -0.140 4.180 4.320 0.001 0.000 0.214 311 A C 2.479 179.972 177.584 -0.153 0.000 1.183 311 A CA 1.753 53.642 52.037 -0.247 0.000 0.622 311 A CB -0.646 18.230 19.000 -0.205 0.000 0.824 311 A HN 0.451 nan 8.150 nan 0.000 0.444 312 S N -0.281 115.381 115.700 -0.063 0.000 2.370 312 S HA -0.102 4.369 4.470 0.001 0.000 0.226 312 S C 1.247 175.811 174.600 -0.061 0.000 1.033 312 S CA 1.276 59.449 58.200 -0.045 0.000 1.011 312 S CB -0.280 62.913 63.200 -0.012 0.000 0.852 312 S HN 0.699 nan 8.310 nan 0.000 0.457 316 R N 1.234 121.692 120.500 -0.069 0.000 2.091 316 R HA -0.067 4.273 4.340 0.001 0.000 0.238 316 R C 1.171 177.441 176.300 -0.049 0.000 1.136 316 R CA 1.368 57.441 56.100 -0.046 0.000 0.959 316 R CB 0.034 30.308 30.300 -0.042 0.000 0.856 316 R HN 0.432 nan 8.270 nan 0.000 0.437 320 Q N 2.384 122.193 119.800 0.015 0.000 2.046 320 Q HA 0.075 4.415 4.340 0.001 0.000 0.200 320 Q C 0.980 176.983 176.000 0.005 0.000 0.975 320 Q CA 1.658 57.464 55.803 0.004 0.000 0.836 320 Q CB -0.071 28.663 28.738 -0.008 0.000 0.896 320 Q HN 0.253 nan 8.270 nan 0.000 0.428 324 L N 1.485 122.720 121.223 0.020 0.000 2.380 324 L HA 0.495 4.836 4.340 0.001 0.000 0.273 324 L C 1.661 178.546 176.870 0.024 0.000 1.138 324 L CA 0.822 55.681 54.840 0.031 0.000 0.832 324 L CB 0.826 42.914 42.059 0.049 0.000 1.124 324 L HN 0.473 nan 8.230 nan 0.000 0.454 325 G N 4.183 112.998 108.800 0.025 0.000 2.591 325 G HA2 -0.296 3.665 3.960 0.001 0.000 0.298 325 G HA3 -0.296 3.665 3.960 0.001 0.000 0.298 325 G C -0.006 174.900 174.900 0.011 0.000 1.195 325 G CA 0.395 45.506 45.100 0.018 0.000 0.989 325 G HN 0.712 nan 8.290 nan 0.000 0.551 326 R N 0.000 120.505 120.500 0.008 0.000 2.786 326 R HA 0.000 4.340 4.340 0.001 0.000 0.208 326 R CA 0.000 56.102 56.100 0.004 0.000 0.921 326 R CB 0.000 30.302 30.300 0.003 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535