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 3e59_1_A DATA FIRST_RESID 7 DATA SEQUENCE DTLPARVLKE LLLYRRRYPE HRQSASEADE IRRIEQVQLP RIAAFIEAGE DATA SEQUENCE PIEFVLPAFP AKSPNPGKVL DSRPDMAERL SLSFLNHLCQ RIQLFYAPGA DATA SEQUENCE KITVCSDGRV FGDLVRIGDA HISAYQDALR LMIEEIGATH IGVFNLEDVR DATA SEQUENCE AFEAQRDNHE QLRQLLIGGY AEPLESIRET LLASEEGLLL YRAITRFLYE DATA SEQUENCE DGLTPDYQGS KTALQRDAKE RAYGVIQRSW AWGALLADQF PRAIRLSIHP DATA SEQUENCE QPADSLKFGI HMMPTRDDWL TPWHGVAVNT EDRFVLMKRS EVLELGGELV DATA SEQUENCE QINGQPSHYR L 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.250 176.300 -0.084 0.000 2.045 7 D CA 0.000 53.956 54.000 -0.074 0.000 0.868 7 D CB 0.000 40.763 40.800 -0.062 0.000 0.688 8 T N -0.583 113.928 114.554 -0.072 0.000 0.559 8 T HA 0.111 4.463 4.350 0.004 0.000 0.772 8 T C 1.259 175.904 174.700 -0.092 0.000 0.992 8 T CA 0.875 62.937 62.100 -0.063 0.000 4.066 8 T CB -1.858 66.983 68.868 -0.045 0.000 2.296 8 T HN 1.511 nan 8.240 nan 0.000 0.396 9 L N 3.534 124.718 121.223 -0.064 0.000 1.997 9 L HA -0.130 4.213 4.340 0.004 0.000 0.216 9 L C 0.052 176.897 176.870 -0.041 0.000 1.074 9 L CA 2.474 57.287 54.840 -0.044 0.000 0.763 9 L CB -1.072 41.007 42.059 0.034 0.000 0.890 9 L HN 0.623 nan 8.230 nan 0.000 0.434 10 P HA -0.181 nan 4.420 nan 0.000 0.215 10 P C 1.336 178.618 177.300 -0.029 0.000 1.153 10 P CA 1.842 64.916 63.100 -0.042 0.000 0.853 10 P CB -0.042 31.631 31.700 -0.044 0.000 0.788 11 A N -0.472 122.320 122.820 -0.046 0.000 2.014 11 A HA -0.147 4.175 4.320 0.004 0.000 0.218 11 A C 2.224 179.767 177.584 -0.069 0.000 1.163 11 A CA 1.129 53.140 52.037 -0.044 0.000 0.652 11 A CB -0.864 18.109 19.000 -0.045 0.000 0.808 11 A HN 0.066 nan 8.150 nan 0.000 0.449 12 R N -0.698 119.715 120.500 -0.144 0.000 2.090 12 R HA -0.039 4.303 4.340 0.004 0.000 0.228 12 R C 2.007 178.260 176.300 -0.078 0.000 1.110 12 R CA 1.280 57.215 56.100 -0.274 0.000 0.973 12 R CB -0.470 29.392 30.300 -0.730 0.000 0.869 12 R HN 0.382 nan 8.270 nan 0.000 0.440 13 V N 1.563 121.536 119.914 0.098 0.000 2.255 13 V HA -0.257 3.865 4.120 0.004 0.000 0.247 13 V C 2.220 178.379 176.094 0.108 0.000 1.051 13 V CA 1.682 64.125 62.300 0.239 0.000 1.018 13 V CB -0.493 31.443 31.823 0.189 0.000 0.641 13 V HN 0.237 nan 8.190 nan 0.000 0.445 14 L N 1.130 122.377 121.223 0.040 0.000 2.046 14 L HA -0.122 4.220 4.340 0.004 0.000 0.208 14 L C 2.634 179.523 176.870 0.032 0.000 1.077 14 L CA 2.818 57.660 54.840 0.003 0.000 0.747 14 L CB -1.058 41.004 42.059 0.006 0.000 0.896 14 L HN 0.342 nan 8.230 nan 0.000 0.432 15 K N -0.505 119.914 120.400 0.031 0.000 2.103 15 K HA -0.222 4.100 4.320 0.004 0.000 0.207 15 K C 2.045 178.684 176.600 0.065 0.000 1.048 15 K CA 1.690 57.998 56.287 0.036 0.000 0.930 15 K CB -1.070 31.427 32.500 -0.006 0.000 0.716 15 K HN 0.564 nan 8.250 nan 0.000 0.444 16 E N 0.495 120.751 120.200 0.094 0.000 2.077 16 E HA -0.077 4.275 4.350 0.004 0.000 0.193 16 E C 1.876 178.606 176.600 0.218 0.000 0.989 16 E CA 1.361 57.856 56.400 0.158 0.000 0.800 16 E CB -0.230 29.580 29.700 0.184 0.000 0.746 16 E HN 0.589 nan 8.360 nan 0.000 0.452 17 L N -0.254 121.047 121.223 0.129 0.000 2.109 17 L HA -0.063 4.279 4.340 0.004 0.000 0.207 17 L C 2.479 179.577 176.870 0.381 0.000 1.086 17 L CA 0.613 55.540 54.840 0.145 0.000 0.760 17 L CB -0.397 41.459 42.059 -0.339 0.000 0.910 17 L HN 0.155 nan 8.230 nan 0.000 0.437 18 L N -0.216 121.184 121.223 0.294 0.000 2.191 18 L HA -0.206 4.136 4.340 0.004 0.000 0.212 18 L C 2.468 179.426 176.870 0.147 0.000 1.103 18 L CA 0.973 56.003 54.840 0.318 0.000 0.769 18 L CB -0.382 41.794 42.059 0.194 0.000 0.908 18 L HN 0.285 nan 8.230 nan 0.000 0.438 19 L N -1.468 119.759 121.223 0.007 0.000 2.187 19 L HA -0.229 4.113 4.340 0.004 0.000 0.213 19 L C 1.168 177.796 176.870 -0.404 0.000 1.100 19 L CA 1.332 55.999 54.840 -0.287 0.000 0.765 19 L CB -0.340 41.374 42.059 -0.575 0.000 0.904 19 L HN 0.285 nan 8.230 nan 0.000 0.437 20 Y N -1.492 118.935 120.300 0.212 0.000 2.696 20 Y HA 0.275 4.826 4.550 0.003 0.000 0.260 20 Y C 0.898 176.924 175.900 0.210 0.000 1.165 20 Y CA -0.792 57.432 58.100 0.208 0.000 1.189 20 Y CB -0.027 38.595 38.460 0.270 0.000 1.180 20 Y HN -0.027 nan 8.280 nan 0.000 0.538 21 R N 1.846 122.483 120.500 0.228 0.000 2.442 21 R HA 0.247 4.589 4.340 0.004 0.000 0.291 21 R C -0.156 176.098 176.300 -0.078 0.000 1.069 21 R CA -0.331 55.751 56.100 -0.030 0.000 1.022 21 R CB 0.526 30.718 30.300 -0.179 0.000 0.976 21 R HN 0.227 nan 8.270 nan 0.000 0.443 22 R N 3.924 124.222 120.500 -0.337 0.000 2.347 22 R HA 0.160 4.502 4.340 0.004 0.000 0.304 22 R C -0.097 175.967 176.300 -0.393 0.000 1.072 22 R CA 0.067 55.896 56.100 -0.452 0.000 0.980 22 R CB 0.887 30.767 30.300 -0.701 0.000 0.986 22 R HN 0.488 nan 8.270 nan 0.000 0.448 23 R N 2.091 122.430 120.500 -0.269 0.000 2.787 23 R HA 0.244 4.586 4.340 0.004 0.000 0.271 23 R C -0.809 175.298 176.300 -0.321 0.000 0.993 23 R CA -1.016 54.945 56.100 -0.231 0.000 0.993 23 R CB 1.119 31.394 30.300 -0.042 0.000 1.155 23 R HN 0.437 nan 8.270 nan 0.000 0.486 24 Y N 1.780 121.960 120.300 -0.201 0.000 2.632 24 Y HA 0.012 4.564 4.550 0.003 0.000 0.329 24 Y C -1.327 174.483 175.900 -0.151 0.000 1.174 24 Y CA -1.323 56.620 58.100 -0.260 0.000 1.469 24 Y CB 0.151 38.272 38.460 -0.565 0.000 1.242 24 Y HN 0.475 nan 8.280 nan 0.000 0.540 25 P HA -0.206 nan 4.420 nan 0.000 0.216 25 P C 0.856 178.209 177.300 0.088 0.000 1.150 25 P CA 1.605 64.760 63.100 0.092 0.000 0.843 25 P CB 0.342 32.127 31.700 0.142 0.000 0.787 26 E N -1.958 118.284 120.200 0.071 0.000 2.333 26 E HA -0.172 4.180 4.350 0.004 0.000 0.198 26 E C 1.497 178.210 176.600 0.188 0.000 1.007 26 E CA 1.002 57.448 56.400 0.076 0.000 0.845 26 E CB -0.757 28.962 29.700 0.032 0.000 0.766 26 E HN 0.584 nan 8.360 nan 0.000 0.507 27 H N -1.265 117.874 119.070 0.116 0.000 2.592 27 H HA 0.264 4.822 4.556 0.003 0.000 0.265 27 H C 1.646 177.011 175.328 0.061 0.000 0.955 27 H CA -0.263 55.837 56.048 0.086 0.000 1.175 27 H CB 0.486 30.317 29.762 0.117 0.000 1.433 27 H HN -0.032 nan 8.280 nan 0.000 0.537 28 R N 0.716 121.315 120.500 0.164 0.000 2.075 28 R HA -0.143 4.199 4.340 0.004 0.000 0.232 28 R C 2.795 179.138 176.300 0.072 0.000 1.126 28 R CA 1.490 57.648 56.100 0.097 0.000 0.963 28 R CB -0.286 30.053 30.300 0.065 0.000 0.858 28 R HN 0.418 nan 8.270 nan 0.000 0.435 29 Q N 0.489 120.332 119.800 0.071 0.000 2.119 29 Q HA -0.090 4.252 4.340 0.004 0.000 0.201 29 Q C 1.764 177.789 176.000 0.042 0.000 0.972 29 Q CA 1.995 57.827 55.803 0.049 0.000 0.847 29 Q CB -0.147 28.618 28.738 0.045 0.000 0.903 29 Q HN 0.570 nan 8.270 nan 0.000 0.433 30 S N -2.610 113.119 115.700 0.049 0.000 2.661 30 S HA 0.638 5.110 4.470 0.004 0.000 0.275 30 S C 0.874 175.488 174.600 0.022 0.000 1.075 30 S CA 0.193 58.412 58.200 0.031 0.000 1.251 30 S CB 0.011 63.226 63.200 0.024 0.000 1.167 30 S HN 0.936 nan 8.310 nan 0.000 0.648 31 A N 2.330 125.169 122.820 0.031 0.000 2.425 31 A HA 0.635 4.958 4.320 0.004 0.000 0.249 31 A C 0.466 178.050 177.584 0.000 0.000 1.084 31 A CA -0.024 52.006 52.037 -0.010 0.000 0.781 31 A CB 0.247 19.206 19.000 -0.068 0.000 1.019 31 A HN 0.462 nan 8.150 nan 0.000 0.490 32 S N 1.736 117.425 115.700 -0.018 0.000 2.414 32 S HA 0.410 4.882 4.470 0.004 0.000 0.290 32 S C 1.253 175.855 174.600 0.003 0.000 1.160 32 S CA 0.457 58.654 58.200 -0.005 0.000 1.069 32 S CB 0.312 63.506 63.200 -0.010 0.000 1.012 32 S HN 1.009 nan 8.310 nan 0.000 0.510 33 E N 4.451 124.660 120.200 0.016 0.000 2.204 33 E HA 0.019 4.371 4.350 0.004 0.000 0.194 33 E C 2.176 178.790 176.600 0.023 0.000 0.989 33 E CA 1.420 57.835 56.400 0.025 0.000 0.824 33 E CB -0.959 28.757 29.700 0.027 0.000 0.756 33 E HN 1.051 nan 8.360 nan 0.000 0.477 34 A N 1.272 124.102 122.820 0.016 0.000 1.930 34 A HA -0.159 4.163 4.320 0.004 0.000 0.217 34 A C 2.037 179.631 177.584 0.017 0.000 1.175 34 A CA 1.668 53.715 52.037 0.017 0.000 0.627 34 A CB -0.176 18.831 19.000 0.011 0.000 0.815 34 A HN 0.427 nan 8.150 nan 0.000 0.443 35 D N -0.301 120.105 120.400 0.010 0.000 2.144 35 D HA -0.103 4.539 4.640 0.004 0.000 0.200 35 D C 1.901 178.211 176.300 0.017 0.000 0.978 35 D CA 1.259 55.264 54.000 0.008 0.000 0.833 35 D CB -0.290 40.507 40.800 -0.005 0.000 0.961 35 D HN 0.633 nan 8.370 nan 0.000 0.470 36 E N 0.256 120.468 120.200 0.021 0.000 2.077 36 E HA -0.118 4.234 4.350 0.004 0.000 0.193 36 E C 2.320 178.951 176.600 0.051 0.000 0.989 36 E CA 0.513 56.935 56.400 0.037 0.000 0.800 36 E CB 0.004 29.730 29.700 0.043 0.000 0.746 36 E HN 0.287 nan 8.360 nan 0.000 0.452 37 I N 0.661 121.261 120.570 0.050 0.000 2.226 37 I HA -0.306 3.866 4.170 0.004 0.000 0.245 37 I C 3.019 179.172 176.117 0.060 0.000 1.100 37 I CA 1.440 62.779 61.300 0.065 0.000 1.374 37 I CB -0.490 37.544 38.000 0.055 0.000 1.057 37 I HN 0.087 nan 8.210 nan 0.000 0.413 38 R N 1.850 122.375 120.500 0.042 0.000 2.096 38 R HA -0.190 4.152 4.340 0.004 0.000 0.240 38 R C 2.230 178.555 176.300 0.040 0.000 1.139 38 R CA 2.102 58.223 56.100 0.034 0.000 0.952 38 R CB -1.702 28.612 30.300 0.023 0.000 0.854 38 R HN 0.595 nan 8.270 nan 0.000 0.436 39 R N 0.013 120.539 120.500 0.043 0.000 2.193 39 R HA 0.161 4.503 4.340 0.004 0.000 0.213 39 R C 2.277 178.618 176.300 0.068 0.000 1.055 39 R CA 1.414 57.543 56.100 0.047 0.000 0.995 39 R CB -0.526 29.799 30.300 0.041 0.000 0.893 39 R HN 0.455 nan 8.270 nan 0.000 0.459 40 I N 1.956 122.579 120.570 0.089 0.000 2.226 40 I HA -0.216 3.956 4.170 0.004 0.000 0.245 40 I C 2.350 178.535 176.117 0.114 0.000 1.100 40 I CA 1.495 62.875 61.300 0.134 0.000 1.374 40 I CB -0.248 37.867 38.000 0.191 0.000 1.057 40 I HN 0.236 nan 8.210 nan 0.000 0.413 41 E N 0.416 120.667 120.200 0.085 0.000 2.085 41 E HA -0.288 4.064 4.350 0.004 0.000 0.194 41 E C 2.226 178.852 176.600 0.043 0.000 0.994 41 E CA 1.307 57.741 56.400 0.058 0.000 0.801 41 E CB -0.118 29.607 29.700 0.042 0.000 0.743 41 E HN 0.590 nan 8.360 nan 0.000 0.453 42 Q N 0.063 119.888 119.800 0.041 0.000 2.084 42 Q HA -0.146 4.197 4.340 0.004 0.000 0.202 42 Q C 2.342 178.362 176.000 0.032 0.000 0.978 42 Q CA 1.427 57.248 55.803 0.030 0.000 0.844 42 Q CB 0.031 28.785 28.738 0.028 0.000 0.898 42 Q HN 0.169 nan 8.270 nan 0.000 0.426 43 V N 0.633 120.576 119.914 0.048 0.000 2.346 43 V HA -0.182 3.940 4.120 0.004 0.000 0.244 43 V C 2.123 178.246 176.094 0.049 0.000 1.037 43 V CA 1.411 63.742 62.300 0.051 0.000 1.029 43 V CB -0.341 31.526 31.823 0.072 0.000 0.663 43 V HN 0.303 nan 8.190 nan 0.000 0.454 44 Q N -0.474 119.363 119.800 0.063 0.000 2.163 44 Q HA 0.114 4.456 4.340 0.004 0.000 0.198 44 Q C 2.293 178.305 176.000 0.019 0.000 0.954 44 Q CA 0.937 56.770 55.803 0.049 0.000 0.851 44 Q CB -0.184 28.592 28.738 0.063 0.000 0.928 44 Q HN 0.502 nan 8.270 nan 0.000 0.459 45 L N 1.488 122.721 121.223 0.017 0.000 2.012 45 L HA -0.159 4.184 4.340 0.004 0.000 0.210 45 L C -0.437 176.424 176.870 -0.014 0.000 1.073 45 L CA 1.508 56.348 54.840 0.000 0.000 0.748 45 L CB -1.749 40.311 42.059 0.001 0.000 0.891 45 L HN 0.167 nan 8.230 nan 0.000 0.431 46 P HA -0.123 nan 4.420 nan 0.000 0.221 46 P C 1.342 178.612 177.300 -0.050 0.000 1.150 46 P CA 1.224 64.305 63.100 -0.033 0.000 0.800 46 P CB -0.114 31.569 31.700 -0.029 0.000 0.787 47 R N -0.349 120.130 120.500 -0.034 0.000 2.075 47 R HA 0.013 4.355 4.340 0.004 0.000 0.232 47 R C 2.530 178.827 176.300 -0.005 0.000 1.126 47 R CA 1.134 57.210 56.100 -0.041 0.000 0.963 47 R CB -0.800 29.497 30.300 -0.004 0.000 0.858 47 R HN 0.222 nan 8.270 nan 0.000 0.435 48 I N 0.670 121.250 120.570 0.016 0.000 2.252 48 I HA -0.228 3.944 4.170 0.004 0.000 0.245 48 I C 2.573 178.698 176.117 0.014 0.000 1.102 48 I CA 1.194 62.518 61.300 0.040 0.000 1.385 48 I CB -0.384 37.605 38.000 -0.017 0.000 1.064 48 I HN 0.176 nan 8.210 nan 0.000 0.414 49 A N 0.763 123.560 122.820 -0.037 0.000 2.019 49 A HA -0.154 4.168 4.320 0.004 0.000 0.219 49 A C 2.534 180.072 177.584 -0.078 0.000 1.164 49 A CA 1.710 53.711 52.037 -0.061 0.000 0.644 49 A CB -0.735 18.234 19.000 -0.052 0.000 0.805 49 A HN 0.440 nan 8.150 nan 0.000 0.449 50 A N -0.696 122.047 122.820 -0.128 0.000 1.883 50 A HA -0.049 4.273 4.320 0.004 0.000 0.217 50 A C 1.918 179.351 177.584 -0.252 0.000 1.186 50 A CA 1.650 53.548 52.037 -0.233 0.000 0.624 50 A CB -0.779 17.998 19.000 -0.372 0.000 0.822 50 A HN 0.477 nan 8.150 nan 0.000 0.444 51 F N -0.011 119.881 119.950 -0.097 0.000 2.134 51 F HA -0.094 4.434 4.527 0.002 0.000 0.299 51 F C 2.190 177.970 175.800 -0.033 0.000 1.097 51 F CA 1.352 59.309 58.000 -0.072 0.000 1.264 51 F CB -0.487 38.444 39.000 -0.114 0.000 1.001 51 F HN 0.114 nan 8.300 nan 0.000 0.479 52 I N -0.202 120.386 120.570 0.029 0.000 2.226 52 I HA -0.251 3.921 4.170 0.004 0.000 0.245 52 I C 2.159 178.319 176.117 0.072 0.000 1.100 52 I CA 1.436 62.687 61.300 -0.082 0.000 1.374 52 I CB -0.541 37.265 38.000 -0.324 0.000 1.057 52 I HN 0.165 nan 8.210 nan 0.000 0.413 53 E N 0.863 121.074 120.200 0.019 0.000 2.153 53 E HA -0.158 4.194 4.350 0.004 0.000 0.194 53 E C 2.006 178.629 176.600 0.038 0.000 0.988 53 E CA 1.176 57.587 56.400 0.020 0.000 0.811 53 E CB -0.090 29.598 29.700 -0.019 0.000 0.746 53 E HN 0.499 nan 8.360 nan 0.000 0.466 54 A N 0.028 122.875 122.820 0.045 0.000 2.251 54 A HA 0.286 4.608 4.320 0.004 0.000 0.209 54 A C 1.598 179.239 177.584 0.096 0.000 1.187 54 A CA 0.586 52.652 52.037 0.049 0.000 0.823 54 A CB -0.320 18.690 19.000 0.017 0.000 0.846 54 A HN 0.287 nan 8.150 nan 0.000 0.486 55 G N -0.109 108.787 108.800 0.161 0.000 2.258 55 G HA2 -0.271 3.691 3.960 0.004 0.000 0.274 55 G HA3 -0.271 3.691 3.960 0.004 0.000 0.274 55 G C -0.107 174.885 174.900 0.153 0.000 1.021 55 G CA 0.760 45.965 45.100 0.174 0.000 0.798 55 G HN 0.669 nan 8.290 nan 0.000 0.507 56 E N 0.231 120.574 120.200 0.237 0.000 2.227 56 E HA 0.474 4.826 4.350 0.004 0.000 0.268 56 E C -2.365 174.386 176.600 0.250 0.000 0.990 56 E CA -2.266 54.255 56.400 0.203 0.000 0.856 56 E CB 1.368 31.219 29.700 0.250 0.000 1.159 56 E HN 0.118 nan 8.360 nan 0.000 0.401 57 P HA 0.038 nan 4.420 nan 0.000 0.271 57 P C -0.646 176.554 177.300 -0.166 0.000 1.218 57 P CA 0.133 63.250 63.100 0.029 0.000 0.780 57 P CB 0.377 32.044 31.700 -0.055 0.000 0.901 58 I N 2.176 122.593 120.570 -0.256 0.000 2.452 58 I HA 0.065 4.237 4.170 0.004 0.000 0.287 58 I C 0.921 176.434 176.117 -1.007 0.000 1.079 58 I CA 0.219 61.011 61.300 -0.847 0.000 1.387 58 I CB -0.052 37.629 38.000 -0.531 0.000 1.404 58 I HN 0.230 nan 8.210 nan 0.000 0.522 59 E N 6.238 125.494 120.200 -1.573 0.000 2.227 59 E HA 0.440 4.792 4.350 0.004 0.000 0.282 59 E C -1.235 174.819 176.600 -0.911 0.000 1.015 59 E CA -0.383 55.477 56.400 -0.899 0.000 0.823 59 E CB 1.156 30.499 29.700 -0.596 0.000 1.081 59 E HN 0.305 nan 8.360 nan 0.000 0.396 60 F N 1.389 121.155 119.950 -0.306 0.000 2.495 60 F HA 0.379 4.909 4.527 0.004 0.000 0.327 60 F C -0.120 175.559 175.800 -0.201 0.000 1.103 60 F CA -1.041 56.842 58.000 -0.195 0.000 0.949 60 F CB 1.373 40.287 39.000 -0.143 0.000 1.142 60 F HN 0.126 nan 8.300 nan 0.000 0.457 61 V N 4.294 124.217 119.914 0.014 0.000 2.459 61 V HA 0.503 4.625 4.120 0.004 0.000 0.295 61 V C -1.124 175.014 176.094 0.073 0.000 1.029 61 V CA -0.666 61.606 62.300 -0.047 0.000 0.874 61 V CB 1.869 33.634 31.823 -0.097 0.000 0.985 61 V HN 0.525 nan 8.190 nan 0.000 0.438 62 L N 8.864 130.144 121.223 0.095 0.000 2.427 62 L HA 0.656 4.998 4.340 0.004 0.000 0.264 62 L C -2.755 174.242 176.870 0.211 0.000 0.989 62 L CA -1.907 53.032 54.840 0.163 0.000 0.865 62 L CB 2.035 44.211 42.059 0.195 0.000 1.209 62 L HN 0.366 nan 8.230 nan 0.000 0.430 63 P HA 0.583 nan 4.420 nan 0.000 0.276 63 P C -0.899 176.565 177.300 0.274 0.000 1.264 63 P CA 0.022 63.314 63.100 0.319 0.000 0.769 63 P CB 1.068 32.972 31.700 0.341 0.000 0.840 64 A N 2.693 125.654 122.820 0.234 0.000 2.456 64 A HA 0.614 4.936 4.320 0.004 0.000 0.294 64 A C -1.107 176.359 177.584 -0.197 0.000 1.057 64 A CA -0.710 51.331 52.037 0.006 0.000 0.623 64 A CB -0.179 18.904 19.000 0.138 0.000 1.338 64 A HN 0.232 nan 8.150 nan 0.000 0.464 65 F N -1.647 117.604 119.950 -1.166 0.000 2.905 65 F HA -0.179 4.349 4.527 0.003 0.000 0.291 65 F C -1.409 174.062 175.800 -0.547 0.000 1.002 65 F CA 0.964 58.414 58.000 -0.916 0.000 0.978 65 F CB -1.290 37.608 39.000 -0.170 0.000 1.036 65 F HN 0.506 nan 8.300 nan 0.000 0.820 66 P HA 0.209 nan 4.420 nan 0.000 0.216 66 P C 0.388 177.361 177.300 -0.545 0.000 1.156 66 P CA 2.043 64.911 63.100 -0.387 0.000 0.855 66 P CB 0.540 32.130 31.700 -0.183 0.000 0.786 67 A N -2.177 120.062 122.820 -0.969 0.000 2.550 67 A HA 0.439 4.761 4.320 0.004 0.000 0.295 67 A C -1.342 175.754 177.584 -0.812 0.000 1.001 67 A CA -0.743 50.556 52.037 -1.231 0.000 0.660 67 A CB 0.030 18.738 19.000 -0.486 0.000 1.308 67 A HN -0.137 nan 8.150 nan 0.000 0.426 68 K N 0.778 120.835 120.400 -0.571 0.000 2.355 68 K HA 0.417 4.739 4.320 0.004 0.000 0.270 68 K C 0.909 177.374 176.600 -0.225 0.000 1.003 68 K CA 0.950 57.125 56.287 -0.186 0.000 0.957 68 K CB 0.702 33.200 32.500 -0.003 0.000 0.939 68 K HN 0.998 nan 8.250 nan 0.000 0.482 69 S N 3.859 119.384 115.700 -0.292 0.000 2.573 69 S HA 0.023 4.495 4.470 0.004 0.000 0.297 69 S C -1.443 173.065 174.600 -0.153 0.000 1.280 69 S CA -0.905 57.134 58.200 -0.269 0.000 1.061 69 S CB 0.329 63.371 63.200 -0.263 0.000 0.812 69 S HN 0.525 nan 8.310 nan 0.000 0.500 70 P HA 0.002 nan 4.420 nan 0.000 0.241 70 P C -0.063 177.180 177.300 -0.095 0.000 1.191 70 P CA 0.219 63.239 63.100 -0.133 0.000 0.771 70 P CB -0.225 31.396 31.700 -0.132 0.000 0.929 71 N N 1.675 120.328 118.700 -0.078 0.000 2.401 71 N HA 0.092 4.834 4.740 0.004 0.000 0.255 71 N C -1.710 173.778 175.510 -0.036 0.000 1.110 71 N CA -2.100 50.914 53.050 -0.059 0.000 0.949 71 N CB 0.884 39.334 38.487 -0.062 0.000 1.110 71 N HN -0.092 nan 8.380 nan 0.000 0.490 72 P HA 0.050 nan 4.420 nan 0.000 0.230 72 P C 0.951 178.259 177.300 0.013 0.000 1.158 72 P CA 0.597 63.698 63.100 0.001 0.000 0.769 72 P CB 0.180 31.884 31.700 0.007 0.000 0.807 73 G N -0.401 108.399 108.800 0.001 0.000 2.712 73 G HA2 -0.097 3.865 3.960 0.004 0.000 0.212 73 G HA3 -0.097 3.865 3.960 0.004 0.000 0.212 73 G C 1.406 176.311 174.900 0.007 0.000 1.142 73 G CA 0.201 45.304 45.100 0.006 0.000 0.789 73 G HN 0.252 nan 8.290 nan 0.000 0.535 74 K N -0.390 120.013 120.400 0.004 0.000 2.335 74 K HA 0.219 4.541 4.320 0.004 0.000 0.195 74 K C 0.529 177.146 176.600 0.028 0.000 1.058 74 K CA 0.322 56.614 56.287 0.008 0.000 0.988 74 K CB 1.055 33.556 32.500 0.001 0.000 0.880 74 K HN 0.308 nan 8.250 nan 0.000 0.513 75 V N -2.023 117.913 119.914 0.035 0.000 3.074 75 V HA 0.290 4.413 4.120 0.004 0.000 0.314 75 V C 1.060 177.205 176.094 0.085 0.000 1.117 75 V CA -0.922 61.414 62.300 0.060 0.000 1.014 75 V CB 1.656 33.499 31.823 0.033 0.000 1.057 75 V HN -0.067 nan 8.190 nan 0.000 0.438 76 L N 0.341 121.625 121.223 0.102 0.000 2.072 76 L HA 0.285 4.627 4.340 0.004 0.000 0.205 76 L C 0.935 177.841 176.870 0.060 0.000 1.079 76 L CA 2.071 56.961 54.840 0.083 0.000 0.752 76 L CB -0.091 42.001 42.059 0.054 0.000 0.906 76 L HN 1.021 nan 8.230 nan 0.000 0.436 77 D N -3.131 117.310 120.400 0.068 0.000 2.768 77 D HA 0.070 4.712 4.640 0.004 0.000 0.327 77 D C 0.524 176.878 176.300 0.091 0.000 1.302 77 D CA 0.221 54.263 54.000 0.069 0.000 0.897 77 D CB 0.867 41.704 40.800 0.062 0.000 1.420 77 D HN -0.146 nan 8.370 nan 0.000 0.494 78 S N -0.587 115.179 115.700 0.110 0.000 2.527 78 S HA 0.040 4.512 4.470 0.004 0.000 0.222 78 S C 0.801 175.542 174.600 0.235 0.000 0.985 78 S CA -0.072 58.218 58.200 0.149 0.000 0.921 78 S CB -0.369 62.952 63.200 0.201 0.000 0.772 78 S HN 0.501 nan 8.310 nan 0.000 0.529 79 R N 0.936 121.549 120.500 0.188 0.000 2.532 79 R HA 0.573 4.915 4.340 0.004 0.000 0.272 79 R C -3.154 173.257 176.300 0.185 0.000 1.032 79 R CA -2.137 54.068 56.100 0.175 0.000 1.089 79 R CB -0.725 29.620 30.300 0.076 0.000 1.098 79 R HN -0.003 nan 8.270 nan 0.000 0.526 80 P HA -0.028 nan 4.420 nan 0.000 0.265 80 P C -1.177 176.159 177.300 0.060 0.000 1.187 80 P CA 0.327 63.454 63.100 0.045 0.000 0.766 80 P CB 0.590 32.160 31.700 -0.216 0.000 0.820 81 D N 1.539 121.999 120.400 0.101 0.000 2.989 81 D HA 0.247 4.889 4.640 0.004 0.000 0.284 81 D C 0.941 177.271 176.300 0.049 0.000 1.212 81 D CA -0.572 53.470 54.000 0.070 0.000 1.055 81 D CB -0.425 40.425 40.800 0.085 0.000 1.351 81 D HN 0.108 nan 8.370 nan 0.000 0.611 82 M N 0.292 119.912 119.600 0.033 0.000 2.195 82 M HA 0.032 4.514 4.480 0.004 0.000 0.260 82 M C 1.719 177.962 176.300 -0.095 0.000 1.066 82 M CA 2.171 57.428 55.300 -0.072 0.000 1.089 82 M CB -0.867 31.665 32.600 -0.112 0.000 1.377 82 M HN 0.541 nan 8.290 nan 0.000 0.411 83 A N -0.657 122.170 122.820 0.011 0.000 1.858 83 A HA -0.179 4.144 4.320 0.004 0.000 0.216 83 A C 2.005 179.670 177.584 0.134 0.000 1.190 83 A CA 2.051 54.117 52.037 0.049 0.000 0.617 83 A CB -0.844 18.210 19.000 0.090 0.000 0.827 83 A HN 0.540 nan 8.150 nan 0.000 0.443 84 E N -0.639 119.695 120.200 0.223 0.000 2.077 84 E HA -0.177 4.175 4.350 0.004 0.000 0.193 84 E C 2.191 178.901 176.600 0.184 0.000 0.989 84 E CA 1.432 58.048 56.400 0.360 0.000 0.800 84 E CB -0.226 29.669 29.700 0.326 0.000 0.746 84 E HN 0.617 nan 8.360 nan 0.000 0.452 85 R N 0.324 120.857 120.500 0.055 0.000 2.073 85 R HA -0.115 4.227 4.340 0.004 0.000 0.234 85 R C 2.133 178.424 176.300 -0.013 0.000 1.134 85 R CA 1.312 57.403 56.100 -0.015 0.000 0.952 85 R CB -0.308 29.958 30.300 -0.057 0.000 0.850 85 R HN 0.193 nan 8.270 nan 0.000 0.433 86 L N 0.250 121.445 121.223 -0.046 0.000 2.141 86 L HA -0.088 4.254 4.340 0.004 0.000 0.209 86 L C 2.469 179.388 176.870 0.083 0.000 1.094 86 L CA 0.996 55.812 54.840 -0.040 0.000 0.763 86 L CB -0.181 41.782 42.059 -0.161 0.000 0.908 86 L HN 0.220 nan 8.230 nan 0.000 0.437 87 S N 0.185 115.972 115.700 0.145 0.000 2.355 87 S HA -0.108 4.364 4.470 0.004 0.000 0.222 87 S C 1.960 176.748 174.600 0.314 0.000 1.031 87 S CA 1.159 59.519 58.200 0.266 0.000 0.993 87 S CB -0.257 63.175 63.200 0.388 0.000 0.859 87 S HN 0.283 nan 8.310 nan 0.000 0.453 88 L N 0.969 122.314 121.223 0.203 0.000 2.093 88 L HA -0.053 4.289 4.340 0.004 0.000 0.208 88 L C 2.680 179.577 176.870 0.046 0.000 1.085 88 L CA 1.040 55.914 54.840 0.056 0.000 0.755 88 L CB -0.496 41.492 42.059 -0.117 0.000 0.904 88 L HN 0.312 nan 8.230 nan 0.000 0.435 89 S N -0.193 115.539 115.700 0.054 0.000 2.368 89 S HA -0.211 4.262 4.470 0.004 0.000 0.224 89 S C 2.003 176.641 174.600 0.062 0.000 1.029 89 S CA 1.019 59.238 58.200 0.032 0.000 0.988 89 S CB -0.336 62.870 63.200 0.009 0.000 0.838 89 S HN 0.423 nan 8.310 nan 0.000 0.462 90 F N 2.121 122.066 119.950 -0.007 0.000 2.095 90 F HA -0.056 4.474 4.527 0.004 0.000 0.298 90 F C 1.771 177.545 175.800 -0.043 0.000 1.104 90 F CA 1.631 59.616 58.000 -0.025 0.000 1.232 90 F CB -0.414 38.551 39.000 -0.058 0.000 0.987 90 F HN 0.200 nan 8.300 nan 0.000 0.475 91 L N 0.111 121.293 121.223 -0.068 0.000 2.093 91 L HA -0.224 4.118 4.340 0.004 0.000 0.208 91 L C 2.245 178.976 176.870 -0.231 0.000 1.085 91 L CA 1.694 56.426 54.840 -0.180 0.000 0.755 91 L CB -0.913 41.176 42.059 0.051 0.000 0.904 91 L HN 0.239 nan 8.230 nan 0.000 0.435 92 N N -0.684 117.952 118.700 -0.108 0.000 2.120 92 N HA -0.258 4.484 4.740 0.004 0.000 0.188 92 N C 2.019 177.495 175.510 -0.057 0.000 1.024 92 N CA 1.227 54.255 53.050 -0.037 0.000 0.852 92 N CB -0.096 38.397 38.487 0.009 0.000 1.003 92 N HN 0.318 nan 8.380 nan 0.000 0.424 93 H N -0.602 118.330 119.070 -0.230 0.000 2.428 93 H HA -0.062 4.497 4.556 0.004 0.000 0.296 93 H C 1.976 177.104 175.328 -0.333 0.000 1.062 93 H CA 0.950 56.859 56.048 -0.232 0.000 1.350 93 H CB -0.008 29.637 29.762 -0.195 0.000 1.403 93 H HN 0.229 nan 8.280 nan 0.000 0.533 94 L N 0.863 121.733 121.223 -0.588 0.000 2.043 94 L HA -0.218 4.124 4.340 0.004 0.000 0.212 94 L C 2.619 179.220 176.870 -0.450 0.000 1.075 94 L CA 1.636 56.112 54.840 -0.607 0.000 0.752 94 L CB -1.012 40.581 42.059 -0.776 0.000 0.891 94 L HN 0.344 nan 8.230 nan 0.000 0.432 95 C N -0.869 118.193 119.300 -0.397 0.000 2.440 95 C HA -0.149 4.313 4.460 0.004 0.000 0.278 95 C C 2.685 177.397 174.990 -0.463 0.000 1.295 95 C CA 0.855 59.645 59.018 -0.380 0.000 1.738 95 C CB -0.916 26.626 27.740 -0.330 0.000 1.987 95 C HN 0.620 nan 8.230 nan 0.000 0.492 96 Q N 0.206 119.754 119.800 -0.420 0.000 2.084 96 Q HA -0.137 4.205 4.340 0.004 0.000 0.202 96 Q C 2.476 178.254 176.000 -0.369 0.000 0.978 96 Q CA 1.251 56.841 55.803 -0.356 0.000 0.844 96 Q CB -0.219 28.415 28.738 -0.174 0.000 0.898 96 Q HN 0.648 nan 8.270 nan 0.000 0.426 97 R N 0.354 120.583 120.500 -0.451 0.000 2.091 97 R HA -0.120 4.223 4.340 0.004 0.000 0.238 97 R C 2.264 178.354 176.300 -0.349 0.000 1.136 97 R CA 1.190 57.089 56.100 -0.335 0.000 0.959 97 R CB -0.397 29.725 30.300 -0.296 0.000 0.856 97 R HN 0.305 nan 8.270 nan 0.000 0.437 98 I N 0.729 121.041 120.570 -0.429 0.000 2.226 98 I HA -0.301 3.871 4.170 0.004 0.000 0.245 98 I C 2.649 178.264 176.117 -0.838 0.000 1.100 98 I CA 1.320 62.196 61.300 -0.706 0.000 1.374 98 I CB -0.267 37.535 38.000 -0.330 0.000 1.057 98 I HN 0.233 nan 8.210 nan 0.000 0.413 99 Q N 0.834 120.337 119.800 -0.495 0.000 2.364 99 Q HA -0.145 4.197 4.340 0.004 0.000 0.209 99 Q C 2.234 178.045 176.000 -0.315 0.000 0.977 99 Q CA 0.858 56.436 55.803 -0.376 0.000 0.885 99 Q CB 0.069 28.613 28.738 -0.325 0.000 0.941 99 Q HN 0.547 nan 8.270 nan 0.000 0.464 100 L N -0.358 120.672 121.223 -0.322 0.000 2.083 100 L HA -0.146 4.197 4.340 0.004 0.000 0.209 100 L C 1.825 178.677 176.870 -0.030 0.000 1.083 100 L CA 1.326 56.085 54.840 -0.136 0.000 0.752 100 L CB -0.286 41.746 42.059 -0.044 0.000 0.899 100 L HN 0.431 nan 8.230 nan 0.000 0.433 101 F N -3.755 116.205 119.950 0.017 0.000 2.694 101 F HA 0.143 4.670 4.527 0.001 0.000 0.292 101 F C 0.835 176.704 175.800 0.115 0.000 1.121 101 F CA -0.741 57.289 58.000 0.049 0.000 1.352 101 F CB -0.288 38.738 39.000 0.044 0.000 1.107 101 F HN -0.199 nan 8.300 nan 0.000 0.597 102 Y N 1.622 121.751 120.300 -0.285 0.000 2.686 102 Y HA 0.639 5.188 4.550 -0.002 0.000 0.331 102 Y C 1.303 177.108 175.900 -0.158 0.000 0.996 102 Y CA -1.142 56.881 58.100 -0.129 0.000 1.293 102 Y CB 1.165 39.557 38.460 -0.113 0.000 1.092 102 Y HN 0.139 nan 8.280 nan 0.000 0.524 103 A N 5.837 128.432 122.820 -0.374 0.000 1.940 103 A HA -0.195 4.127 4.320 0.004 0.000 0.221 103 A C -0.596 176.734 177.584 -0.424 0.000 1.190 103 A CA 2.026 53.861 52.037 -0.337 0.000 0.647 103 A CB -1.578 17.287 19.000 -0.225 0.000 0.821 103 A HN 0.725 nan 8.150 nan 0.000 0.457 104 P HA 0.109 nan 4.420 nan 0.000 0.219 104 P C 1.137 178.253 177.300 -0.308 0.000 1.146 104 P CA 1.573 64.387 63.100 -0.477 0.000 0.808 104 P CB -0.184 31.174 31.700 -0.571 0.000 0.779 105 G N -0.849 107.760 108.800 -0.318 0.000 2.542 105 G HA2 0.141 4.103 3.960 0.004 0.000 0.235 105 G HA3 0.141 4.103 3.960 0.004 0.000 0.235 105 G C -0.584 174.278 174.900 -0.063 0.000 1.286 105 G CA -0.407 44.582 45.100 -0.184 0.000 0.904 105 G HN 0.521 nan 8.290 nan 0.000 0.577 106 A N -0.707 122.027 122.820 -0.143 0.000 2.606 106 A HA 0.880 5.203 4.320 0.004 0.000 0.293 106 A C -0.584 176.965 177.584 -0.057 0.000 1.082 106 A CA 0.622 52.624 52.037 -0.058 0.000 0.685 106 A CB 2.006 21.067 19.000 0.102 0.000 1.284 106 A HN 1.321 nan 8.150 nan 0.000 0.408 107 K N 1.196 121.603 120.400 0.011 0.000 2.482 107 K HA 0.713 5.035 4.320 0.004 0.000 0.251 107 K C -1.904 174.747 176.600 0.085 0.000 0.936 107 K CA -0.474 55.822 56.287 0.016 0.000 0.791 107 K CB 1.398 33.860 32.500 -0.063 0.000 1.213 107 K HN 0.636 nan 8.250 nan 0.000 0.428 108 I N 3.150 123.749 120.570 0.050 0.000 2.382 108 I HA 0.200 4.372 4.170 0.004 0.000 0.286 108 I C -0.460 175.651 176.117 -0.010 0.000 1.002 108 I CA -0.706 60.623 61.300 0.048 0.000 1.135 108 I CB 2.150 40.150 38.000 0.001 0.000 1.288 108 I HN 0.505 nan 8.210 nan 0.000 0.448 109 T N 5.771 120.287 114.554 -0.063 0.000 2.733 109 T HA 0.259 4.612 4.350 0.004 0.000 0.294 109 T C 0.114 174.824 174.700 0.017 0.000 0.956 109 T CA -0.397 61.655 62.100 -0.081 0.000 0.987 109 T CB 1.113 69.814 68.868 -0.280 0.000 0.920 109 T HN 0.164 nan 8.240 nan 0.000 0.470 110 V N 3.893 123.853 119.914 0.077 0.000 2.415 110 V HA 0.053 4.175 4.120 0.004 0.000 0.267 110 V C 0.493 176.732 176.094 0.241 0.000 1.042 110 V CA -0.458 61.939 62.300 0.162 0.000 1.000 110 V CB -0.102 31.784 31.823 0.105 0.000 1.015 110 V HN 1.035 nan 8.190 nan 0.000 0.478 111 C N 5.231 124.718 119.300 0.312 0.000 2.136 111 C HA 0.282 4.744 4.460 0.004 0.000 0.381 111 C C 1.237 176.609 174.990 0.637 0.000 1.039 111 C CA -0.623 58.708 59.018 0.521 0.000 1.491 111 C CB -0.828 27.134 27.740 0.369 0.000 1.663 111 C HN 0.915 nan 8.230 nan 0.000 0.470 112 S N 2.186 118.132 115.700 0.410 0.000 2.563 112 S HA -0.012 4.460 4.470 0.004 0.000 0.294 112 S C 1.022 175.633 174.600 0.018 0.000 1.279 112 S CA 0.127 58.447 58.200 0.199 0.000 1.069 112 S CB 0.270 63.524 63.200 0.091 0.000 0.828 112 S HN 0.778 nan 8.310 nan 0.000 0.497 113 D N 3.510 123.846 120.400 -0.106 0.000 2.388 113 D HA 0.171 4.813 4.640 0.004 0.000 0.221 113 D C 1.498 177.433 176.300 -0.608 0.000 1.133 113 D CA 0.202 53.876 54.000 -0.543 0.000 0.831 113 D CB -0.573 40.052 40.800 -0.293 0.000 0.962 113 D HN 0.586 nan 8.370 nan 0.000 0.502 114 G N 1.152 109.755 108.800 -0.328 0.000 2.418 114 G HA2 -0.335 3.627 3.960 0.004 0.000 0.217 114 G HA3 -0.335 3.627 3.960 0.004 0.000 0.217 114 G C 1.804 176.544 174.900 -0.266 0.000 1.158 114 G CA 0.272 45.247 45.100 -0.208 0.000 0.771 114 G HN 0.264 nan 8.290 nan 0.000 0.545 115 R N 0.397 120.679 120.500 -0.364 0.000 2.189 115 R HA 0.022 4.364 4.340 0.004 0.000 0.218 115 R C 2.653 178.724 176.300 -0.381 0.000 1.074 115 R CA 1.208 57.109 56.100 -0.332 0.000 0.991 115 R CB -0.517 29.597 30.300 -0.310 0.000 0.883 115 R HN 0.361 nan 8.270 nan 0.000 0.457 116 V N -1.485 118.042 119.914 -0.644 0.000 2.626 116 V HA -0.083 4.039 4.120 0.004 0.000 0.252 116 V C 1.627 177.490 176.094 -0.385 0.000 1.067 116 V CA 1.461 63.395 62.300 -0.611 0.000 1.081 116 V CB -0.675 30.665 31.823 -0.805 0.000 0.686 116 V HN 0.190 nan 8.190 nan 0.000 0.468 117 F N 1.596 121.501 119.950 -0.075 0.000 2.179 117 F HA 0.480 5.009 4.527 0.004 0.000 0.292 117 F C 2.231 178.019 175.800 -0.020 0.000 1.089 117 F CA 1.100 59.085 58.000 -0.026 0.000 1.295 117 F CB -0.804 38.186 39.000 -0.016 0.000 1.041 117 F HN 0.512 nan 8.300 nan 0.000 0.487 118 G N 1.642 110.519 108.800 0.128 0.000 2.536 118 G HA2 -0.468 3.494 3.960 0.004 0.000 0.280 118 G HA3 -0.468 3.494 3.960 0.004 0.000 0.280 118 G C 0.386 175.334 174.900 0.081 0.000 1.152 118 G CA 0.583 45.726 45.100 0.072 0.000 0.970 118 G HN 0.476 nan 8.290 nan 0.000 0.549 119 D N 1.041 121.479 120.400 0.064 0.000 2.363 119 D HA 0.218 4.860 4.640 0.004 0.000 0.226 119 D C 2.287 178.613 176.300 0.044 0.000 1.020 119 D CA 1.016 55.044 54.000 0.046 0.000 0.892 119 D CB 0.016 40.839 40.800 0.038 0.000 0.900 119 D HN 0.486 nan 8.370 nan 0.000 0.531 120 L N 0.219 121.484 121.223 0.069 0.000 2.109 120 L HA -0.063 4.279 4.340 0.004 0.000 0.207 120 L C 2.224 179.086 176.870 -0.014 0.000 1.086 120 L CA 0.958 55.824 54.840 0.043 0.000 0.760 120 L CB -0.070 42.037 42.059 0.081 0.000 0.910 120 L HN 0.244 nan 8.230 nan 0.000 0.437 121 V N -4.161 115.742 119.914 -0.018 0.000 3.644 121 V HA 0.229 4.351 4.120 0.004 0.000 0.267 121 V C 0.893 176.963 176.094 -0.040 0.000 1.277 121 V CA -0.292 61.968 62.300 -0.067 0.000 1.096 121 V CB -0.170 31.567 31.823 -0.144 0.000 0.828 121 V HN 0.495 nan 8.190 nan 0.000 0.446 122 R N -0.066 120.426 120.500 -0.014 0.000 3.322 122 R HA -0.083 4.259 4.340 0.004 0.000 0.266 122 R C -0.633 175.638 176.300 -0.048 0.000 1.072 122 R CA 0.874 56.961 56.100 -0.022 0.000 0.715 122 R CB -2.208 28.074 30.300 -0.030 0.000 1.199 122 R HN 0.631 nan 8.270 nan 0.000 0.421 123 I N 0.096 120.644 120.570 -0.037 0.000 2.389 123 I HA 0.349 4.521 4.170 0.004 0.000 0.288 123 I C 1.346 177.463 176.117 -0.001 0.000 0.999 123 I CA -0.569 60.690 61.300 -0.067 0.000 1.129 123 I CB 1.871 39.821 38.000 -0.083 0.000 1.288 123 I HN 0.204 nan 8.210 nan 0.000 0.444 124 G N 3.336 112.165 108.800 0.050 0.000 2.594 124 G HA2 0.014 3.976 3.960 0.004 0.000 0.243 124 G HA3 0.014 3.976 3.960 0.004 0.000 0.243 124 G C 0.492 175.434 174.900 0.070 0.000 1.229 124 G CA -0.276 44.881 45.100 0.095 0.000 0.843 124 G HN 0.676 nan 8.290 nan 0.000 0.578 125 D N 1.134 121.541 120.400 0.011 0.000 2.218 125 D HA -0.119 4.523 4.640 0.004 0.000 0.204 125 D C 2.593 178.844 176.300 -0.083 0.000 0.976 125 D CA 1.313 55.251 54.000 -0.103 0.000 0.853 125 D CB 0.005 40.716 40.800 -0.148 0.000 0.939 125 D HN 0.407 nan 8.370 nan 0.000 0.481 126 A N 0.573 123.386 122.820 -0.011 0.000 1.898 126 A HA -0.190 4.132 4.320 0.004 0.000 0.216 126 A C 1.953 179.496 177.584 -0.068 0.000 1.181 126 A CA 1.112 53.122 52.037 -0.045 0.000 0.620 126 A CB -0.658 18.297 19.000 -0.074 0.000 0.819 126 A HN 0.301 nan 8.150 nan 0.000 0.442 127 H N -0.362 118.701 119.070 -0.012 0.000 2.353 127 H HA -0.067 4.491 4.556 0.003 0.000 0.300 127 H C 2.154 177.489 175.328 0.012 0.000 1.090 127 H CA 1.857 57.907 56.048 0.004 0.000 1.327 127 H CB -0.191 29.567 29.762 -0.008 0.000 1.383 127 H HN 0.484 nan 8.280 nan 0.000 0.508 128 I N 0.252 120.873 120.570 0.086 0.000 2.179 128 I HA -0.256 3.916 4.170 0.004 0.000 0.242 128 I C 2.622 178.756 176.117 0.028 0.000 1.088 128 I CA 0.991 62.302 61.300 0.019 0.000 1.357 128 I CB -0.243 37.709 38.000 -0.080 0.000 1.051 128 I HN 0.053 nan 8.210 nan 0.000 0.409 129 S N 0.466 116.149 115.700 -0.029 0.000 2.370 129 S HA -0.191 4.281 4.470 0.004 0.000 0.226 129 S C 2.223 176.830 174.600 0.012 0.000 1.033 129 S CA 1.407 59.594 58.200 -0.022 0.000 1.011 129 S CB -0.365 62.816 63.200 -0.031 0.000 0.852 129 S HN 0.552 nan 8.310 nan 0.000 0.457 130 A N 0.043 122.876 122.820 0.022 0.000 1.898 130 A HA -0.102 4.220 4.320 0.004 0.000 0.216 130 A C 1.936 179.558 177.584 0.063 0.000 1.181 130 A CA 1.447 53.498 52.037 0.024 0.000 0.620 130 A CB -0.896 18.105 19.000 0.002 0.000 0.819 130 A HN 0.604 nan 8.150 nan 0.000 0.442 131 Y N 0.131 120.427 120.300 -0.006 0.000 2.181 131 Y HA -0.219 4.333 4.550 0.003 0.000 0.288 131 Y C 2.593 178.480 175.900 -0.021 0.000 1.146 131 Y CA 2.157 60.258 58.100 0.001 0.000 1.164 131 Y CB -0.032 38.435 38.460 0.011 0.000 0.982 131 Y HN 0.266 nan 8.280 nan 0.000 0.515 132 Q N 0.282 120.143 119.800 0.101 0.000 2.119 132 Q HA -0.162 4.180 4.340 0.004 0.000 0.201 132 Q C 1.712 177.671 176.000 -0.068 0.000 0.972 132 Q CA 1.622 57.428 55.803 0.006 0.000 0.847 132 Q CB -0.400 28.352 28.738 0.024 0.000 0.903 132 Q HN 0.583 nan 8.270 nan 0.000 0.433 133 D N 0.258 120.627 120.400 -0.052 0.000 2.117 133 D HA -0.076 4.566 4.640 0.004 0.000 0.198 133 D C 1.664 177.907 176.300 -0.095 0.000 0.982 133 D CA 1.379 55.342 54.000 -0.061 0.000 0.828 133 D CB -0.089 40.688 40.800 -0.039 0.000 0.967 133 D HN 0.227 nan 8.370 nan 0.000 0.464 134 A N 0.448 123.193 122.820 -0.126 0.000 1.968 134 A HA -0.071 4.252 4.320 0.004 0.000 0.217 134 A C 2.168 179.618 177.584 -0.224 0.000 1.169 134 A CA 0.656 52.599 52.037 -0.157 0.000 0.638 134 A CB -0.590 18.318 19.000 -0.153 0.000 0.812 134 A HN 0.188 nan 8.150 nan 0.000 0.446 135 L N -0.252 120.778 121.223 -0.321 0.000 2.017 135 L HA -0.120 4.222 4.340 0.004 0.000 0.208 135 L C 2.570 179.303 176.870 -0.229 0.000 1.073 135 L CA 1.760 56.395 54.840 -0.343 0.000 0.745 135 L CB -0.400 41.410 42.059 -0.415 0.000 0.894 135 L HN 0.319 nan 8.230 nan 0.000 0.432 136 R N -1.212 119.187 120.500 -0.169 0.000 2.091 136 R HA -0.204 4.138 4.340 0.004 0.000 0.238 136 R C 2.134 178.369 176.300 -0.108 0.000 1.136 136 R CA 1.593 57.621 56.100 -0.120 0.000 0.959 136 R CB -0.666 29.584 30.300 -0.083 0.000 0.856 136 R HN 0.249 nan 8.270 nan 0.000 0.437 137 L N 0.704 121.864 121.223 -0.105 0.000 2.083 137 L HA -0.118 4.224 4.340 0.004 0.000 0.209 137 L C 2.291 179.105 176.870 -0.093 0.000 1.083 137 L CA 1.574 56.362 54.840 -0.087 0.000 0.752 137 L CB -0.410 41.602 42.059 -0.078 0.000 0.899 137 L HN 0.191 nan 8.230 nan 0.000 0.433 138 M N -1.526 118.004 119.600 -0.117 0.000 2.175 138 M HA -0.216 4.266 4.480 0.004 0.000 0.264 138 M C 2.175 178.409 176.300 -0.111 0.000 1.063 138 M CA 1.716 56.948 55.300 -0.113 0.000 1.119 138 M CB -0.090 32.427 32.600 -0.139 0.000 1.377 138 M HN 0.233 nan 8.290 nan 0.000 0.415 139 I N 0.302 120.794 120.570 -0.129 0.000 2.163 139 I HA -0.308 3.864 4.170 0.004 0.000 0.243 139 I C 2.307 178.368 176.117 -0.094 0.000 1.085 139 I CA 1.229 62.458 61.300 -0.119 0.000 1.347 139 I CB -0.593 37.329 38.000 -0.130 0.000 1.044 139 I HN 0.321 nan 8.210 nan 0.000 0.408 140 E N 0.948 121.097 120.200 -0.085 0.000 2.077 140 E HA -0.263 4.090 4.350 0.004 0.000 0.193 140 E C 1.955 178.516 176.600 -0.065 0.000 0.989 140 E CA 1.714 58.071 56.400 -0.072 0.000 0.800 140 E CB -0.381 29.281 29.700 -0.063 0.000 0.746 140 E HN 0.709 nan 8.360 nan 0.000 0.452 141 E N 1.267 121.429 120.200 -0.063 0.000 2.285 141 E HA -0.092 4.261 4.350 0.004 0.000 0.194 141 E C 2.254 178.823 176.600 -0.051 0.000 0.997 141 E CA 0.664 57.033 56.400 -0.053 0.000 0.845 141 E CB -0.530 29.141 29.700 -0.048 0.000 0.782 141 E HN 0.425 nan 8.360 nan 0.000 0.491 142 I N -2.088 118.447 120.570 -0.059 0.000 2.928 142 I HA 0.285 4.457 4.170 0.004 0.000 0.266 142 I C 1.404 177.489 176.117 -0.053 0.000 1.234 142 I CA 0.824 62.092 61.300 -0.054 0.000 1.483 142 I CB -0.149 37.818 38.000 -0.055 0.000 1.097 142 I HN 0.177 nan 8.210 nan 0.000 0.455 143 G N 1.722 110.485 108.800 -0.062 0.000 2.149 143 G HA2 -0.172 3.790 3.960 0.004 0.000 0.235 143 G HA3 -0.172 3.790 3.960 0.004 0.000 0.235 143 G C 0.276 175.123 174.900 -0.089 0.000 1.018 143 G CA -0.013 45.046 45.100 -0.069 0.000 0.728 143 G HN 0.948 nan 8.290 nan 0.000 0.508 144 A N 0.393 123.156 122.820 -0.094 0.000 2.404 144 A HA 0.715 5.037 4.320 0.004 0.000 0.273 144 A C 1.404 178.885 177.584 -0.171 0.000 1.144 144 A CA 1.173 53.142 52.037 -0.113 0.000 0.806 144 A CB 0.348 19.295 19.000 -0.087 0.000 1.080 144 A HN 1.526 nan 8.150 nan 0.000 0.509 145 T N -0.890 113.478 114.554 -0.309 0.000 3.023 145 T HA 0.147 4.499 4.350 0.004 0.000 0.253 145 T C 0.659 175.092 174.700 -0.444 0.000 1.038 145 T CA 0.704 62.571 62.100 -0.389 0.000 0.962 145 T CB -0.372 68.224 68.868 -0.454 0.000 1.018 145 T HN 0.735 nan 8.240 nan 0.000 0.521 146 H N 0.447 119.477 119.070 -0.067 0.000 2.594 146 H HA 0.447 5.005 4.556 0.004 0.000 0.279 146 H C -0.300 174.986 175.328 -0.071 0.000 1.042 146 H CA -0.603 55.401 56.048 -0.073 0.000 1.177 146 H CB 0.424 30.134 29.762 -0.086 0.000 1.524 146 H HN 0.276 nan 8.280 nan 0.000 0.537 147 I N 1.883 122.443 120.570 -0.017 0.000 2.355 147 I HA 0.348 4.520 4.170 0.004 0.000 0.288 147 I C 0.893 176.984 176.117 -0.043 0.000 0.999 147 I CA -0.309 60.972 61.300 -0.033 0.000 1.163 147 I CB 1.031 38.994 38.000 -0.061 0.000 1.316 147 I HN 0.158 nan 8.210 nan 0.000 0.454 148 G N 5.287 114.071 108.800 -0.026 0.000 2.509 148 G HA2 0.677 4.639 3.960 0.004 0.000 0.328 148 G HA3 0.677 4.639 3.960 0.004 0.000 0.328 148 G C -1.038 173.874 174.900 0.020 0.000 1.194 148 G CA -0.417 44.678 45.100 -0.008 0.000 0.967 148 G HN 0.293 nan 8.290 nan 0.000 0.488 149 V N 0.169 120.119 119.914 0.060 0.000 2.604 149 V HA 0.594 4.716 4.120 0.004 0.000 0.305 149 V C -1.357 174.877 176.094 0.234 0.000 1.043 149 V CA -0.640 61.725 62.300 0.108 0.000 0.888 149 V CB 1.661 33.507 31.823 0.039 0.000 0.995 149 V HN 0.640 nan 8.190 nan 0.000 0.429 150 F N 4.185 124.213 119.950 0.131 0.000 2.553 150 F HA 0.587 5.117 4.527 0.005 0.000 0.335 150 F C -0.067 175.914 175.800 0.301 0.000 1.148 150 F CA -0.395 57.734 58.000 0.215 0.000 0.963 150 F CB 1.359 40.523 39.000 0.273 0.000 1.217 150 F HN 0.583 nan 8.300 nan 0.000 0.441 151 N N 4.441 123.042 118.700 -0.166 0.000 2.485 151 N HA 0.319 5.061 4.740 0.004 0.000 0.280 151 N C 0.606 175.958 175.510 -0.264 0.000 1.205 151 N CA -0.901 52.073 53.050 -0.128 0.000 0.959 151 N CB 1.073 39.488 38.487 -0.121 0.000 1.206 151 N HN 0.613 nan 8.380 nan 0.000 0.545 152 L N 1.213 122.260 121.223 -0.294 0.000 2.127 152 L HA -0.165 4.178 4.340 0.004 0.000 0.211 152 L C 1.893 178.737 176.870 -0.044 0.000 1.089 152 L CA 1.721 56.435 54.840 -0.210 0.000 0.757 152 L CB -0.726 41.131 42.059 -0.336 0.000 0.899 152 L HN 0.694 nan 8.230 nan 0.000 0.434 153 E N -1.873 118.277 120.200 -0.082 0.000 2.427 153 E HA -0.156 4.196 4.350 0.004 0.000 0.196 153 E C 0.727 177.287 176.600 -0.067 0.000 1.028 153 E CA 0.819 57.211 56.400 -0.013 0.000 0.864 153 E CB -0.407 29.303 29.700 0.016 0.000 0.813 153 E HN 0.532 nan 8.360 nan 0.000 0.514 154 D N 1.315 121.570 120.400 -0.241 0.000 2.349 154 D HA 0.027 4.670 4.640 0.004 0.000 0.215 154 D C 0.285 176.474 176.300 -0.184 0.000 1.016 154 D CA 0.110 53.940 54.000 -0.282 0.000 0.870 154 D CB 0.437 40.926 40.800 -0.518 0.000 0.917 154 D HN -0.008 nan 8.370 nan 0.000 0.524 155 V N 2.288 122.119 119.914 -0.138 0.000 2.420 155 V HA -0.057 4.065 4.120 0.004 0.000 0.274 155 V C 1.889 177.955 176.094 -0.047 0.000 1.003 155 V CA 0.196 62.480 62.300 -0.026 0.000 1.092 155 V CB 0.592 32.292 31.823 -0.205 0.000 1.002 155 V HN 0.034 nan 8.190 nan 0.000 0.473 156 R N 4.677 125.175 120.500 -0.004 0.000 2.103 156 R HA -0.221 4.121 4.340 0.004 0.000 0.242 156 R C 2.108 178.403 176.300 -0.007 0.000 1.142 156 R CA 1.918 58.023 56.100 0.008 0.000 0.960 156 R CB -0.168 30.142 30.300 0.016 0.000 0.858 156 R HN 0.821 nan 8.270 nan 0.000 0.439 157 A N -0.226 122.535 122.820 -0.099 0.000 2.067 157 A HA -0.086 4.236 4.320 0.004 0.000 0.219 157 A C 1.055 178.755 177.584 0.194 0.000 1.158 157 A CA 0.856 52.873 52.037 -0.033 0.000 0.661 157 A CB -0.175 18.747 19.000 -0.130 0.000 0.801 157 A HN 0.331 nan 8.150 nan 0.000 0.452 158 F N 0.005 120.003 119.950 0.079 0.000 2.639 158 F HA 0.257 4.787 4.527 0.004 0.000 0.300 158 F C 1.534 177.357 175.800 0.039 0.000 1.109 158 F CA -0.842 57.196 58.000 0.064 0.000 1.335 158 F CB -0.871 38.175 39.000 0.077 0.000 1.014 158 F HN 0.361 nan 8.300 nan 0.000 0.537 159 E N 1.224 121.538 120.200 0.189 0.000 2.065 159 E HA -0.273 4.079 4.350 0.004 0.000 0.201 159 E C 2.426 179.076 176.600 0.083 0.000 1.016 159 E CA 1.738 58.203 56.400 0.108 0.000 0.818 159 E CB 0.031 29.775 29.700 0.073 0.000 0.749 159 E HN 0.323 nan 8.360 nan 0.000 0.453 160 A N 0.429 123.296 122.820 0.078 0.000 1.986 160 A HA -0.211 4.111 4.320 0.004 0.000 0.220 160 A C 1.863 179.465 177.584 0.029 0.000 1.171 160 A CA 1.421 53.486 52.037 0.046 0.000 0.640 160 A CB -0.218 18.807 19.000 0.042 0.000 0.811 160 A HN 0.213 nan 8.150 nan 0.000 0.451 161 Q N -1.161 118.665 119.800 0.043 0.000 2.246 161 Q HA 0.103 4.445 4.340 0.004 0.000 0.202 161 Q C 1.589 177.590 176.000 0.003 0.000 0.883 161 Q CA 0.315 56.121 55.803 0.005 0.000 0.952 161 Q CB 0.057 28.785 28.738 -0.018 0.000 1.078 161 Q HN 0.839 nan 8.270 nan 0.000 0.493 162 R N 0.920 121.436 120.500 0.026 0.000 2.117 162 R HA -0.139 4.203 4.340 0.004 0.000 0.243 162 R C 0.305 176.593 176.300 -0.020 0.000 1.143 162 R CA 1.756 57.873 56.100 0.029 0.000 0.968 162 R CB 0.273 30.593 30.300 0.033 0.000 0.863 162 R HN -0.005 nan 8.270 nan 0.000 0.444 163 D N -0.780 119.568 120.400 -0.087 0.000 2.363 163 D HA 0.060 4.702 4.640 0.004 0.000 0.214 163 D C -0.530 175.516 176.300 -0.422 0.000 1.093 163 D CA 0.466 54.342 54.000 -0.208 0.000 0.837 163 D CB 0.357 41.086 40.800 -0.120 0.000 0.948 163 D HN 0.447 nan 8.370 nan 0.000 0.507 164 N N 0.959 119.479 118.700 -0.300 0.000 2.707 164 N HA 0.084 4.826 4.740 0.004 0.000 0.235 164 N C 0.811 176.204 175.510 -0.195 0.000 1.028 164 N CA -0.532 52.358 53.050 -0.267 0.000 0.906 164 N CB -0.095 38.316 38.487 -0.128 0.000 1.131 164 N HN 0.052 nan 8.380 nan 0.000 0.509 165 H N -0.163 118.891 119.070 -0.026 0.000 2.353 165 H HA -0.075 4.483 4.556 0.003 0.000 0.300 165 H C 1.131 176.434 175.328 -0.042 0.000 1.090 165 H CA 1.182 57.208 56.048 -0.037 0.000 1.327 165 H CB 0.244 29.987 29.762 -0.032 0.000 1.383 165 H HN 0.631 nan 8.280 nan 0.000 0.508 166 E N 1.198 121.439 120.200 0.069 0.000 2.110 166 E HA -0.126 4.226 4.350 0.004 0.000 0.193 166 E C 2.181 178.774 176.600 -0.012 0.000 0.988 166 E CA 0.682 57.097 56.400 0.026 0.000 0.804 166 E CB -0.030 29.682 29.700 0.020 0.000 0.745 166 E HN 0.582 nan 8.360 nan 0.000 0.458 167 Q N -0.033 119.747 119.800 -0.033 0.000 2.167 167 Q HA -0.038 4.304 4.340 0.004 0.000 0.202 167 Q C 2.393 178.329 176.000 -0.107 0.000 0.970 167 Q CA 0.565 56.329 55.803 -0.064 0.000 0.855 167 Q CB 0.038 28.738 28.738 -0.063 0.000 0.911 167 Q HN 0.245 nan 8.270 nan 0.000 0.438 168 L N 0.076 121.252 121.223 -0.079 0.000 1.994 168 L HA -0.216 4.126 4.340 0.004 0.000 0.208 168 L C 2.485 179.279 176.870 -0.126 0.000 1.071 168 L CA 1.312 56.090 54.840 -0.103 0.000 0.745 168 L CB -0.251 41.812 42.059 0.007 0.000 0.892 168 L HN 0.189 nan 8.230 nan 0.000 0.431 169 R N -0.711 119.752 120.500 -0.062 0.000 2.091 169 R HA -0.201 4.141 4.340 0.004 0.000 0.238 169 R C 2.290 178.564 176.300 -0.043 0.000 1.136 169 R CA 1.259 57.332 56.100 -0.044 0.000 0.959 169 R CB -0.269 30.019 30.300 -0.019 0.000 0.856 169 R HN 0.400 nan 8.270 nan 0.000 0.437 170 Q N 0.534 120.296 119.800 -0.062 0.000 2.167 170 Q HA -0.080 4.262 4.340 0.004 0.000 0.202 170 Q C 2.238 178.172 176.000 -0.111 0.000 0.970 170 Q CA 1.157 56.924 55.803 -0.060 0.000 0.855 170 Q CB -0.109 28.598 28.738 -0.052 0.000 0.911 170 Q HN 0.419 nan 8.270 nan 0.000 0.438 171 L N -0.125 120.948 121.223 -0.249 0.000 2.056 171 L HA -0.185 4.157 4.340 0.004 0.000 0.207 171 L C 2.323 179.011 176.870 -0.303 0.000 1.078 171 L CA 0.558 55.115 54.840 -0.472 0.000 0.749 171 L CB -0.485 40.909 42.059 -1.108 0.000 0.901 171 L HN 0.204 nan 8.230 nan 0.000 0.433 172 L N 0.177 121.329 121.223 -0.119 0.000 2.017 172 L HA -0.198 4.144 4.340 0.004 0.000 0.208 172 L C 2.327 179.356 176.870 0.265 0.000 1.073 172 L CA 1.758 56.757 54.840 0.265 0.000 0.745 172 L CB -0.302 41.911 42.059 0.257 0.000 0.894 172 L HN 0.063 nan 8.230 nan 0.000 0.432 173 I N -0.485 120.167 120.570 0.136 0.000 2.142 173 I HA -0.237 3.935 4.170 0.004 0.000 0.240 173 I C 2.521 178.698 176.117 0.099 0.000 1.078 173 I CA 1.469 62.845 61.300 0.127 0.000 1.343 173 I CB -1.237 36.809 38.000 0.076 0.000 1.046 173 I HN 0.420 nan 8.210 nan 0.000 0.405 174 G N 0.251 109.078 108.800 0.045 0.000 2.440 174 G HA2 -0.202 3.761 3.960 0.004 0.000 0.218 174 G HA3 -0.202 3.761 3.960 0.004 0.000 0.218 174 G C 1.664 176.565 174.900 0.002 0.000 1.154 174 G CA 0.974 46.084 45.100 0.016 0.000 0.767 174 G HN 0.529 nan 8.290 nan 0.000 0.552 175 G N -1.290 107.519 108.800 0.015 0.000 2.492 175 G HA2 0.138 4.100 3.960 0.004 0.000 0.214 175 G HA3 0.138 4.100 3.960 0.004 0.000 0.214 175 G C 1.310 175.966 174.900 -0.406 0.000 1.147 175 G CA 0.591 45.589 45.100 -0.170 0.000 0.809 175 G HN 0.448 nan 8.290 nan 0.000 0.533 176 Y N -0.118 120.282 120.300 0.167 0.000 2.425 176 Y HA 0.567 5.119 4.550 0.003 0.000 0.261 176 Y C 1.441 177.452 175.900 0.184 0.000 1.084 176 Y CA -0.780 57.428 58.100 0.180 0.000 1.248 176 Y CB 0.454 39.051 38.460 0.228 0.000 1.270 176 Y HN 0.229 nan 8.280 nan 0.000 0.524 177 A N 1.050 124.034 122.820 0.272 0.000 2.340 177 A HA 0.439 4.761 4.320 0.004 0.000 0.268 177 A C 0.070 177.768 177.584 0.190 0.000 1.100 177 A CA -0.464 51.718 52.037 0.242 0.000 0.803 177 A CB 0.341 19.459 19.000 0.197 0.000 1.043 177 A HN 0.114 nan 8.150 nan 0.000 0.488 178 E N 1.395 121.722 120.200 0.212 0.000 2.283 178 E HA 0.388 4.740 4.350 0.004 0.000 0.267 178 E C -2.513 174.168 176.600 0.134 0.000 1.045 178 E CA -1.959 54.542 56.400 0.168 0.000 0.884 178 E CB 0.069 29.891 29.700 0.203 0.000 1.106 178 E HN 0.366 nan 8.360 nan 0.000 0.408 179 P HA 0.047 nan 4.420 nan 0.000 0.267 179 P C 0.930 178.262 177.300 0.053 0.000 1.200 179 P CA 0.030 63.167 63.100 0.062 0.000 0.772 179 P CB 0.553 32.276 31.700 0.039 0.000 0.855 180 L N 1.283 122.520 121.223 0.023 0.000 2.081 180 L HA -0.264 4.078 4.340 0.004 0.000 0.212 180 L C 1.981 178.799 176.870 -0.087 0.000 1.080 180 L CA 1.766 56.593 54.840 -0.023 0.000 0.754 180 L CB -0.692 41.336 42.059 -0.051 0.000 0.893 180 L HN 0.395 nan 8.230 nan 0.000 0.433 181 E N -0.436 119.721 120.200 -0.072 0.000 2.085 181 E HA -0.227 4.125 4.350 0.004 0.000 0.194 181 E C 2.357 178.937 176.600 -0.033 0.000 0.994 181 E CA 1.583 57.935 56.400 -0.081 0.000 0.801 181 E CB -0.339 29.331 29.700 -0.050 0.000 0.743 181 E HN 0.396 nan 8.360 nan 0.000 0.453 182 S N -0.153 115.561 115.700 0.022 0.000 2.414 182 S HA -0.056 4.416 4.470 0.004 0.000 0.227 182 S C 1.877 176.560 174.600 0.139 0.000 1.022 182 S CA 0.381 58.625 58.200 0.073 0.000 0.958 182 S CB -0.112 63.142 63.200 0.091 0.000 0.797 182 S HN 0.093 nan 8.310 nan 0.000 0.493 183 I N 2.303 122.959 120.570 0.144 0.000 2.163 183 I HA -0.129 4.043 4.170 0.004 0.000 0.243 183 I C 2.778 178.994 176.117 0.164 0.000 1.085 183 I CA 1.590 63.014 61.300 0.207 0.000 1.347 183 I CB -1.385 36.676 38.000 0.101 0.000 1.044 183 I HN 0.463 nan 8.210 nan 0.000 0.408 184 R N 1.080 121.598 120.500 0.030 0.000 2.083 184 R HA -0.238 4.104 4.340 0.004 0.000 0.237 184 R C 2.288 178.606 176.300 0.029 0.000 1.137 184 R CA 2.039 58.125 56.100 -0.023 0.000 0.951 184 R CB -0.253 29.858 30.300 -0.316 0.000 0.851 184 R HN 0.414 nan 8.270 nan 0.000 0.434 185 E N -0.651 119.568 120.200 0.032 0.000 2.085 185 E HA -0.173 4.180 4.350 0.004 0.000 0.194 185 E C 1.467 178.122 176.600 0.092 0.000 0.994 185 E CA 2.018 58.444 56.400 0.045 0.000 0.801 185 E CB -0.005 29.716 29.700 0.036 0.000 0.743 185 E HN 0.380 nan 8.360 nan 0.000 0.453 186 T N 1.438 116.090 114.554 0.163 0.000 2.708 186 T HA -0.149 4.203 4.350 0.004 0.000 0.266 186 T C 1.907 176.756 174.700 0.250 0.000 1.037 186 T CA 1.407 63.640 62.100 0.221 0.000 1.146 186 T CB -0.273 68.808 68.868 0.356 0.000 0.865 186 T HN 0.158 nan 8.240 nan 0.000 0.435 187 L N 0.647 122.036 121.223 0.277 0.000 2.042 187 L HA -0.038 4.304 4.340 0.004 0.000 0.210 187 L C 2.348 179.281 176.870 0.105 0.000 1.076 187 L CA 1.054 56.019 54.840 0.208 0.000 0.749 187 L CB -0.639 41.484 42.059 0.107 0.000 0.893 187 L HN 0.257 nan 8.230 nan 0.000 0.432 188 L N -0.409 120.852 121.223 0.062 0.000 2.551 188 L HA -0.043 4.299 4.340 0.004 0.000 0.228 188 L C 2.468 179.361 176.870 0.038 0.000 1.153 188 L CA 0.616 55.472 54.840 0.028 0.000 0.851 188 L CB -0.784 41.277 42.059 0.003 0.000 0.959 188 L HN 0.244 nan 8.230 nan 0.000 0.451 189 A N -0.281 122.575 122.820 0.060 0.000 2.169 189 A HA 0.072 4.394 4.320 0.004 0.000 0.212 189 A C 1.111 178.720 177.584 0.043 0.000 1.153 189 A CA 0.718 52.784 52.037 0.048 0.000 0.756 189 A CB 0.002 19.035 19.000 0.055 0.000 0.813 189 A HN 0.454 nan 8.150 nan 0.000 0.471 190 S N -2.083 113.648 115.700 0.052 0.000 2.579 190 S HA 0.397 4.869 4.470 0.004 0.000 0.272 190 S C 0.406 175.022 174.600 0.028 0.000 1.141 190 S CA 0.133 58.356 58.200 0.039 0.000 0.843 190 S CB 1.322 64.550 63.200 0.048 0.000 1.122 190 S HN 0.316 nan 8.310 nan 0.000 0.468 191 E N 1.061 121.265 120.200 0.006 0.000 2.065 191 E HA -0.297 4.055 4.350 0.004 0.000 0.201 191 E C 1.147 177.714 176.600 -0.056 0.000 1.016 191 E CA 2.258 58.647 56.400 -0.018 0.000 0.818 191 E CB -0.276 29.416 29.700 -0.015 0.000 0.749 191 E HN 0.775 nan 8.360 nan 0.000 0.453 192 E N -0.274 119.879 120.200 -0.078 0.000 2.152 192 E HA -0.022 4.330 4.350 0.004 0.000 0.192 192 E C 1.890 178.541 176.600 0.084 0.000 0.983 192 E CA 0.932 57.249 56.400 -0.139 0.000 0.818 192 E CB -0.362 29.282 29.700 -0.092 0.000 0.758 192 E HN 0.472 nan 8.360 nan 0.000 0.467 193 G N 0.867 109.743 108.800 0.126 0.000 2.421 193 G HA2 -0.245 3.718 3.960 0.004 0.000 0.216 193 G HA3 -0.245 3.718 3.960 0.004 0.000 0.216 193 G C 1.502 176.490 174.900 0.147 0.000 1.171 193 G CA 0.612 45.833 45.100 0.201 0.000 0.775 193 G HN 0.161 nan 8.290 nan 0.000 0.543 194 L N -0.074 121.198 121.223 0.082 0.000 2.141 194 L HA 0.057 4.399 4.340 0.004 0.000 0.209 194 L C 2.873 179.763 176.870 0.034 0.000 1.094 194 L CA 0.298 55.178 54.840 0.065 0.000 0.763 194 L CB -0.308 41.770 42.059 0.031 0.000 0.908 194 L HN 0.193 nan 8.230 nan 0.000 0.437 195 L N -0.774 120.458 121.223 0.015 0.000 2.056 195 L HA -0.231 4.111 4.340 0.004 0.000 0.207 195 L C 2.549 179.407 176.870 -0.020 0.000 1.078 195 L CA 0.772 55.618 54.840 0.010 0.000 0.749 195 L CB -0.403 41.669 42.059 0.022 0.000 0.901 195 L HN 0.258 nan 8.230 nan 0.000 0.433 196 L N -0.685 120.605 121.223 0.112 0.000 1.994 196 L HA -0.281 4.061 4.340 0.004 0.000 0.208 196 L C 2.500 179.211 176.870 -0.265 0.000 1.071 196 L CA 1.820 56.659 54.840 -0.001 0.000 0.745 196 L CB -0.844 41.349 42.059 0.223 0.000 0.892 196 L HN 0.158 nan 8.230 nan 0.000 0.431 197 Y N 0.385 120.536 120.300 -0.248 0.000 2.102 197 Y HA -0.393 4.159 4.550 0.003 0.000 0.280 197 Y C 2.925 178.568 175.900 -0.427 0.000 1.178 197 Y CA 2.433 60.325 58.100 -0.345 0.000 1.146 197 Y CB -0.164 38.129 38.460 -0.279 0.000 0.968 197 Y HN 0.262 nan 8.280 nan 0.000 0.504 198 R N 0.242 120.473 120.500 -0.449 0.000 2.096 198 R HA -0.159 4.183 4.340 0.004 0.000 0.235 198 R C 2.295 178.153 176.300 -0.737 0.000 1.127 198 R CA 1.368 57.145 56.100 -0.539 0.000 0.968 198 R CB -0.548 29.556 30.300 -0.326 0.000 0.861 198 R HN 0.442 nan 8.270 nan 0.000 0.440 199 A N 0.965 123.202 122.820 -0.971 0.000 1.872 199 A HA -0.075 4.247 4.320 0.004 0.000 0.214 199 A C 2.019 178.665 177.584 -1.563 0.000 1.187 199 A CA 1.106 52.260 52.037 -1.473 0.000 0.614 199 A CB -0.345 17.123 19.000 -2.554 0.000 0.826 199 A HN 0.275 nan 8.150 nan 0.000 0.442 200 I N 0.540 120.382 120.570 -1.215 0.000 2.286 200 I HA -0.174 3.998 4.170 0.004 0.000 0.248 200 I C 2.460 178.160 176.117 -0.694 0.000 1.115 200 I CA 1.929 62.682 61.300 -0.912 0.000 1.392 200 I CB -2.085 35.579 38.000 -0.560 0.000 1.065 200 I HN 0.239 nan 8.210 nan 0.000 0.418 201 T N 0.592 114.695 114.554 -0.751 0.000 2.720 201 T HA -0.229 4.124 4.350 0.004 0.000 0.268 201 T C 2.095 176.561 174.700 -0.391 0.000 1.037 201 T CA 1.525 63.271 62.100 -0.591 0.000 1.144 201 T CB -0.275 68.157 68.868 -0.727 0.000 0.864 201 T HN 0.287 nan 8.240 nan 0.000 0.444 202 R N -0.201 120.015 120.500 -0.473 0.000 2.081 202 R HA -0.090 4.252 4.340 0.004 0.000 0.235 202 R C 2.081 178.356 176.300 -0.043 0.000 1.131 202 R CA 1.345 57.291 56.100 -0.256 0.000 0.960 202 R CB -0.299 29.806 30.300 -0.325 0.000 0.856 202 R HN 0.297 nan 8.270 nan 0.000 0.436 203 F N 0.956 120.762 119.950 -0.239 0.000 2.102 203 F HA -0.153 4.376 4.527 0.003 0.000 0.298 203 F C 2.180 177.903 175.800 -0.129 0.000 1.105 203 F CA 0.897 58.763 58.000 -0.223 0.000 1.239 203 F CB -1.029 37.782 39.000 -0.315 0.000 0.991 203 F HN 0.013 nan 8.300 nan 0.000 0.474 204 L N -1.494 119.755 121.223 0.044 0.000 2.046 204 L HA -0.262 4.080 4.340 0.004 0.000 0.208 204 L C 2.506 179.362 176.870 -0.024 0.000 1.077 204 L CA 1.561 56.390 54.840 -0.018 0.000 0.747 204 L CB -1.012 40.996 42.059 -0.086 0.000 0.896 204 L HN 0.122 nan 8.230 nan 0.000 0.432 205 Y N 1.172 121.388 120.300 -0.139 0.000 2.145 205 Y HA -0.266 4.286 4.550 0.003 0.000 0.286 205 Y C 2.478 178.301 175.900 -0.129 0.000 1.145 205 Y CA 1.791 59.802 58.100 -0.149 0.000 1.148 205 Y CB -0.164 38.200 38.460 -0.160 0.000 0.981 205 Y HN 0.164 nan 8.280 nan 0.000 0.507 206 E N -0.293 119.841 120.200 -0.109 0.000 2.150 206 E HA -0.203 4.150 4.350 0.004 0.000 0.193 206 E C 1.689 178.193 176.600 -0.161 0.000 0.985 206 E CA 1.101 57.402 56.400 -0.166 0.000 0.814 206 E CB -0.144 29.562 29.700 0.010 0.000 0.752 206 E HN 0.520 nan 8.360 nan 0.000 0.466 207 D N -0.082 120.265 120.400 -0.088 0.000 2.149 207 D HA -0.114 4.528 4.640 0.004 0.000 0.198 207 D C 1.886 178.084 176.300 -0.170 0.000 0.990 207 D CA 1.268 55.218 54.000 -0.083 0.000 0.839 207 D CB -0.379 40.403 40.800 -0.030 0.000 0.948 207 D HN 0.281 nan 8.370 nan 0.000 0.460 208 G N -0.423 108.212 108.800 -0.274 0.000 2.683 208 G HA2 -0.025 3.937 3.960 0.004 0.000 0.213 208 G HA3 -0.025 3.937 3.960 0.004 0.000 0.213 208 G C 0.937 175.496 174.900 -0.568 0.000 1.142 208 G CA -0.311 44.559 45.100 -0.384 0.000 0.793 208 G HN 0.235 nan 8.290 nan 0.000 0.534 209 L N 3.601 124.493 121.223 -0.552 0.000 2.533 209 L HA 0.140 4.482 4.340 0.004 0.000 0.239 209 L C 0.930 177.673 176.870 -0.211 0.000 1.376 209 L CA -0.455 54.099 54.840 -0.476 0.000 1.240 209 L CB -0.784 40.977 42.059 -0.496 0.000 1.487 209 L HN 0.181 nan 8.230 nan 0.000 0.419 210 T N -2.458 112.014 114.554 -0.136 0.000 2.916 210 T HA 0.105 4.457 4.350 0.004 0.000 0.303 210 T C -1.229 173.488 174.700 0.029 0.000 1.025 210 T CA -1.504 60.579 62.100 -0.029 0.000 1.142 210 T CB 0.826 69.699 68.868 0.008 0.000 0.947 210 T HN 0.188 nan 8.240 nan 0.000 0.544 211 P HA -0.187 nan 4.420 nan 0.000 0.218 211 P C 1.107 178.431 177.300 0.039 0.000 1.146 211 P CA 1.409 64.523 63.100 0.023 0.000 0.820 211 P CB 0.040 31.748 31.700 0.014 0.000 0.778 212 D N -2.450 117.978 120.400 0.047 0.000 2.348 212 D HA -0.136 4.507 4.640 0.004 0.000 0.211 212 D C 0.570 176.905 176.300 0.058 0.000 0.998 212 D CA -0.399 53.626 54.000 0.040 0.000 0.873 212 D CB -0.835 39.983 40.800 0.030 0.000 0.925 212 D HN 0.142 nan 8.370 nan 0.000 0.524 213 Y N 2.067 122.345 120.300 -0.036 0.000 2.721 213 Y HA -0.043 4.509 4.550 0.004 0.000 0.329 213 Y C 0.988 176.870 175.900 -0.030 0.000 1.211 213 Y CA 0.749 58.825 58.100 -0.040 0.000 1.512 213 Y CB 0.720 39.141 38.460 -0.065 0.000 1.249 213 Y HN -0.154 nan 8.280 nan 0.000 0.549 214 Q N 4.645 124.144 119.800 -0.502 0.000 2.149 214 Q HA 0.234 4.576 4.340 0.004 0.000 0.221 214 Q C 0.624 176.317 176.000 -0.512 0.000 0.807 214 Q CA 0.330 55.913 55.803 -0.367 0.000 1.000 214 Q CB 1.147 29.769 28.738 -0.193 0.000 1.157 214 Q HN 0.942 nan 8.270 nan 0.000 0.487 215 G N 0.789 108.925 108.800 -1.106 0.000 2.535 215 G HA2 0.173 4.135 3.960 0.004 0.000 0.282 215 G HA3 0.173 4.135 3.960 0.004 0.000 0.282 215 G C -0.363 174.393 174.900 -0.240 0.000 1.350 215 G CA -0.291 44.398 45.100 -0.686 0.000 1.039 215 G HN 0.112 nan 8.290 nan 0.000 0.509 216 S N -1.135 114.572 115.700 0.013 0.000 2.516 216 S HA 0.108 4.580 4.470 0.004 0.000 0.282 216 S C 1.397 176.168 174.600 0.284 0.000 1.286 216 S CA -0.213 58.063 58.200 0.127 0.000 1.066 216 S CB 0.619 63.873 63.200 0.090 0.000 0.884 216 S HN 0.520 nan 8.310 nan 0.000 0.491 217 K N 2.888 123.436 120.400 0.247 0.000 2.062 217 K HA -0.056 4.266 4.320 0.004 0.000 0.205 217 K C 2.107 178.846 176.600 0.233 0.000 1.051 217 K CA 1.629 58.090 56.287 0.290 0.000 0.941 217 K CB -0.467 32.189 32.500 0.260 0.000 0.719 217 K HN 0.668 nan 8.250 nan 0.000 0.440 218 T N 1.346 115.979 114.554 0.131 0.000 2.720 218 T HA -0.192 4.161 4.350 0.004 0.000 0.268 218 T C 2.010 176.755 174.700 0.076 0.000 1.037 218 T CA 1.542 63.684 62.100 0.069 0.000 1.144 218 T CB -0.253 68.640 68.868 0.042 0.000 0.864 218 T HN 0.321 nan 8.240 nan 0.000 0.444 219 A N 0.871 123.752 122.820 0.103 0.000 1.930 219 A HA 0.080 4.402 4.320 0.004 0.000 0.217 219 A C 2.222 179.868 177.584 0.103 0.000 1.175 219 A CA 0.955 53.049 52.037 0.094 0.000 0.627 219 A CB -0.693 18.369 19.000 0.103 0.000 0.815 219 A HN 0.386 nan 8.150 nan 0.000 0.443 220 L N -0.340 120.968 121.223 0.142 0.000 2.046 220 L HA -0.180 4.162 4.340 0.004 0.000 0.208 220 L C 2.554 179.530 176.870 0.177 0.000 1.077 220 L CA 2.618 57.518 54.840 0.100 0.000 0.747 220 L CB -0.630 41.411 42.059 -0.029 0.000 0.896 220 L HN 0.528 nan 8.230 nan 0.000 0.432 221 Q N -0.234 119.685 119.800 0.198 0.000 2.084 221 Q HA -0.201 4.141 4.340 0.004 0.000 0.202 221 Q C 2.362 178.346 176.000 -0.026 0.000 0.978 221 Q CA 2.691 58.497 55.803 0.004 0.000 0.844 221 Q CB -0.205 28.401 28.738 -0.220 0.000 0.898 221 Q HN 0.450 nan 8.270 nan 0.000 0.426 222 R N 0.545 121.049 120.500 0.007 0.000 2.075 222 R HA -0.109 4.233 4.340 0.004 0.000 0.232 222 R C 1.956 178.270 176.300 0.024 0.000 1.126 222 R CA 1.837 57.945 56.100 0.013 0.000 0.963 222 R CB -1.799 28.517 30.300 0.026 0.000 0.858 222 R HN 0.672 nan 8.270 nan 0.000 0.435 223 D N -0.150 120.268 120.400 0.030 0.000 2.104 223 D HA -0.075 4.567 4.640 0.004 0.000 0.194 223 D C 2.171 178.471 176.300 0.001 0.000 0.994 223 D CA 2.002 56.016 54.000 0.024 0.000 0.830 223 D CB -0.180 40.633 40.800 0.022 0.000 0.959 223 D HN 0.480 nan 8.370 nan 0.000 0.452 224 A N 0.248 123.059 122.820 -0.014 0.000 1.902 224 A HA -0.202 4.120 4.320 0.004 0.000 0.217 224 A C 2.127 179.627 177.584 -0.140 0.000 1.181 224 A CA 1.613 53.610 52.037 -0.067 0.000 0.623 224 A CB -0.506 18.471 19.000 -0.038 0.000 0.818 224 A HN 0.221 nan 8.150 nan 0.000 0.443 225 K N -0.663 119.664 120.400 -0.122 0.000 2.057 225 K HA -0.133 4.189 4.320 0.004 0.000 0.207 225 K C 2.395 179.009 176.600 0.024 0.000 1.049 225 K CA 1.667 57.877 56.287 -0.129 0.000 0.931 225 K CB -0.249 32.247 32.500 -0.007 0.000 0.714 225 K HN 0.647 nan 8.250 nan 0.000 0.440 226 E N 1.654 121.912 120.200 0.096 0.000 2.046 226 E HA -0.150 4.202 4.350 0.004 0.000 0.190 226 E C 1.891 178.591 176.600 0.166 0.000 0.982 226 E CA 1.106 57.628 56.400 0.203 0.000 0.800 226 E CB -0.451 29.330 29.700 0.135 0.000 0.756 226 E HN 0.325 nan 8.360 nan 0.000 0.449 227 R N -0.303 120.227 120.500 0.050 0.000 2.148 227 R HA 0.107 4.449 4.340 0.004 0.000 0.227 227 R C 2.729 179.012 176.300 -0.028 0.000 1.103 227 R CA 0.883 56.994 56.100 0.019 0.000 0.983 227 R CB -0.278 30.012 30.300 -0.016 0.000 0.874 227 R HN 0.437 nan 8.270 nan 0.000 0.451 228 A N 0.462 123.205 122.820 -0.127 0.000 1.933 228 A HA -0.192 4.130 4.320 0.004 0.000 0.218 228 A C 1.587 179.089 177.584 -0.137 0.000 1.175 228 A CA 1.177 53.067 52.037 -0.246 0.000 0.628 228 A CB -0.576 18.088 19.000 -0.561 0.000 0.814 228 A HN 0.275 nan 8.150 nan 0.000 0.444 229 Y N 0.127 120.484 120.300 0.095 0.000 2.128 229 Y HA -0.130 4.422 4.550 0.003 0.000 0.284 229 Y C 2.795 178.679 175.900 -0.025 0.000 1.154 229 Y CA 1.020 59.137 58.100 0.028 0.000 1.149 229 Y CB -1.125 37.349 38.460 0.024 0.000 0.976 229 Y HN 0.309 nan 8.280 nan 0.000 0.505 230 G N -0.554 108.342 108.800 0.161 0.000 2.421 230 G HA2 -0.209 3.753 3.960 0.004 0.000 0.216 230 G HA3 -0.209 3.753 3.960 0.004 0.000 0.216 230 G C 1.829 176.792 174.900 0.106 0.000 1.171 230 G CA 1.382 46.552 45.100 0.116 0.000 0.775 230 G HN 0.288 nan 8.290 nan 0.000 0.543 231 V N 1.694 121.638 119.914 0.050 0.000 2.287 231 V HA -0.171 3.951 4.120 0.004 0.000 0.248 231 V C 2.826 178.978 176.094 0.096 0.000 1.053 231 V CA 1.268 63.600 62.300 0.053 0.000 1.027 231 V CB -0.386 31.341 31.823 -0.160 0.000 0.646 231 V HN 0.273 nan 8.190 nan 0.000 0.447 232 I N 0.006 120.524 120.570 -0.087 0.000 2.163 232 I HA -0.296 3.876 4.170 0.004 0.000 0.243 232 I C 2.556 178.482 176.117 -0.318 0.000 1.085 232 I CA 1.804 62.895 61.300 -0.350 0.000 1.347 232 I CB -1.389 36.248 38.000 -0.604 0.000 1.044 232 I HN 0.494 nan 8.210 nan 0.000 0.408 233 Q N 0.747 120.489 119.800 -0.096 0.000 2.030 233 Q HA -0.236 4.106 4.340 0.004 0.000 0.204 233 Q C 2.388 178.515 176.000 0.213 0.000 0.986 233 Q CA 1.726 57.579 55.803 0.083 0.000 0.843 233 Q CB 0.046 28.855 28.738 0.117 0.000 0.904 233 Q HN 0.348 nan 8.270 nan 0.000 0.420 234 R N 0.049 120.688 120.500 0.231 0.000 2.073 234 R HA -0.048 4.294 4.340 0.004 0.000 0.234 234 R C 2.427 178.930 176.300 0.338 0.000 1.134 234 R CA 1.495 57.757 56.100 0.269 0.000 0.952 234 R CB -1.008 29.460 30.300 0.280 0.000 0.850 234 R HN 0.250 nan 8.270 nan 0.000 0.433 235 S N 0.131 116.084 115.700 0.421 0.000 2.368 235 S HA -0.136 4.336 4.470 0.004 0.000 0.225 235 S C 1.638 176.598 174.600 0.599 0.000 1.030 235 S CA 1.078 59.591 58.200 0.522 0.000 0.999 235 S CB -0.223 63.306 63.200 0.550 0.000 0.844 235 S HN 0.372 nan 8.310 nan 0.000 0.459 236 W N 1.672 123.162 121.300 0.317 0.000 2.409 236 W HA 0.221 4.884 4.660 0.004 0.000 0.299 236 W C 2.796 179.466 176.519 0.251 0.000 1.203 236 W CA -0.102 57.398 57.345 0.259 0.000 1.298 236 W CB -1.469 28.126 29.460 0.225 0.000 1.127 236 W HN 0.321 nan 8.180 nan 0.000 0.528 237 A N 0.128 123.249 122.820 0.501 0.000 1.865 237 A HA -0.249 4.073 4.320 0.004 0.000 0.217 237 A C 2.044 179.866 177.584 0.398 0.000 1.191 237 A CA 1.729 54.027 52.037 0.434 0.000 0.623 237 A CB -1.682 17.555 19.000 0.395 0.000 0.826 237 A HN 0.492 nan 8.150 nan 0.000 0.444 238 W N 0.535 121.940 121.300 0.175 0.000 2.335 238 W HA -0.202 4.461 4.660 0.005 0.000 0.311 238 W C 2.139 178.711 176.519 0.089 0.000 1.213 238 W CA 1.354 58.761 57.345 0.104 0.000 1.274 238 W CB -0.346 29.169 29.460 0.091 0.000 1.148 238 W HN 0.395 nan 8.180 nan 0.000 0.498 239 G N 0.418 109.322 108.800 0.174 0.000 2.440 239 G HA2 -0.286 3.676 3.960 0.004 0.000 0.218 239 G HA3 -0.286 3.676 3.960 0.004 0.000 0.218 239 G C 1.592 176.457 174.900 -0.058 0.000 1.154 239 G CA 1.627 46.739 45.100 0.018 0.000 0.767 239 G HN 0.413 nan 8.290 nan 0.000 0.552 240 A N 0.524 123.358 122.820 0.024 0.000 1.898 240 A HA 0.085 4.408 4.320 0.004 0.000 0.216 240 A C 2.389 179.784 177.584 -0.316 0.000 1.181 240 A CA 1.496 53.536 52.037 0.005 0.000 0.620 240 A CB -0.498 18.647 19.000 0.241 0.000 0.819 240 A HN 0.451 nan 8.150 nan 0.000 0.442 241 L N -0.359 120.426 121.223 -0.730 0.000 2.013 241 L HA -0.198 4.144 4.340 0.004 0.000 0.212 241 L C 2.334 178.828 176.870 -0.627 0.000 1.073 241 L CA 1.819 55.959 54.840 -1.166 0.000 0.753 241 L CB -0.260 41.376 42.059 -0.704 0.000 0.890 241 L HN 0.427 nan 8.230 nan 0.000 0.432 242 L N -0.400 120.498 121.223 -0.542 0.000 2.201 242 L HA -0.133 4.209 4.340 0.004 0.000 0.212 242 L C 2.744 179.457 176.870 -0.261 0.000 1.105 242 L CA 0.795 55.360 54.840 -0.458 0.000 0.775 242 L CB -0.770 41.009 42.059 -0.466 0.000 0.913 242 L HN 0.369 nan 8.230 nan 0.000 0.440 243 A N -0.330 122.374 122.820 -0.194 0.000 1.969 243 A HA -0.189 4.133 4.320 0.004 0.000 0.218 243 A C 1.854 179.375 177.584 -0.106 0.000 1.169 243 A CA 1.737 53.717 52.037 -0.095 0.000 0.635 243 A CB -0.291 18.683 19.000 -0.044 0.000 0.810 243 A HN 0.307 nan 8.150 nan 0.000 0.445 244 D N -0.886 119.422 120.400 -0.153 0.000 2.213 244 D HA -0.052 4.590 4.640 0.004 0.000 0.205 244 D C 2.165 178.315 176.300 -0.250 0.000 0.961 244 D CA 0.675 54.601 54.000 -0.123 0.000 0.853 244 D CB -0.161 40.634 40.800 -0.008 0.000 0.967 244 D HN 0.339 nan 8.370 nan 0.000 0.496 245 Q N -0.485 119.041 119.800 -0.456 0.000 2.079 245 Q HA -0.036 4.306 4.340 0.004 0.000 0.200 245 Q C 0.199 175.645 176.000 -0.924 0.000 0.974 245 Q CA 0.860 56.164 55.803 -0.831 0.000 0.840 245 Q CB 0.035 27.982 28.738 -1.320 0.000 0.898 245 Q HN 0.318 nan 8.270 nan 0.000 0.430 246 F N -0.315 119.508 119.950 -0.212 0.000 2.622 246 F HA 0.318 4.846 4.527 0.003 0.000 0.338 246 F C -1.783 173.957 175.800 -0.099 0.000 1.334 246 F CA -2.385 55.520 58.000 -0.157 0.000 1.179 246 F CB 1.134 40.017 39.000 -0.196 0.000 1.471 246 F HN -0.063 nan 8.300 nan 0.000 0.576 247 P HA -0.129 nan 4.420 nan 0.000 0.215 247 P C 1.405 178.717 177.300 0.020 0.000 1.153 247 P CA 1.682 64.784 63.100 0.004 0.000 0.853 247 P CB 0.259 31.943 31.700 -0.027 0.000 0.788 248 R N -0.777 119.744 120.500 0.035 0.000 2.210 248 R HA 0.292 4.634 4.340 0.004 0.000 0.203 248 R C 1.040 177.446 176.300 0.177 0.000 1.010 248 R CA 0.049 56.138 56.100 -0.019 0.000 1.008 248 R CB -0.426 29.719 30.300 -0.258 0.000 0.923 248 R HN 0.093 nan 8.270 nan 0.000 0.469 249 A N 2.279 125.248 122.820 0.249 0.000 2.561 249 A HA 0.048 4.370 4.320 0.004 0.000 0.234 249 A C 0.361 177.973 177.584 0.047 0.000 1.055 249 A CA -0.005 52.116 52.037 0.139 0.000 0.756 249 A CB 0.044 19.030 19.000 -0.023 0.000 0.986 249 A HN 0.072 nan 8.150 nan 0.000 0.505 250 I N 1.942 122.445 120.570 -0.112 0.000 2.533 250 I HA 0.101 4.273 4.170 0.004 0.000 0.284 250 I C 0.889 177.039 176.117 0.056 0.000 1.109 250 I CA 0.269 61.525 61.300 -0.073 0.000 1.412 250 I CB 0.164 38.003 38.000 -0.269 0.000 1.396 250 I HN 0.670 nan 8.210 nan 0.000 0.543 251 R N 7.127 127.692 120.500 0.108 0.000 2.235 251 R HA 0.451 4.793 4.340 0.004 0.000 0.338 251 R C -0.815 175.610 176.300 0.210 0.000 1.087 251 R CA -0.113 56.068 56.100 0.134 0.000 0.948 251 R CB -0.212 30.152 30.300 0.106 0.000 1.099 251 R HN 0.558 nan 8.270 nan 0.000 0.483 252 L N 1.549 122.906 121.223 0.223 0.000 2.454 252 L HA 0.563 4.905 4.340 0.004 0.000 0.256 252 L C 0.401 177.385 176.870 0.189 0.000 1.136 252 L CA -0.670 54.320 54.840 0.249 0.000 0.804 252 L CB 1.428 43.620 42.059 0.223 0.000 1.181 252 L HN 0.593 nan 8.230 nan 0.000 0.469 253 S N -0.577 115.217 115.700 0.156 0.000 2.570 253 S HA 0.511 4.984 4.470 0.004 0.000 0.270 253 S C -0.228 174.366 174.600 -0.011 0.000 1.149 253 S CA -0.602 57.645 58.200 0.078 0.000 0.837 253 S CB 1.532 64.782 63.200 0.083 0.000 1.124 253 S HN 0.462 nan 8.310 nan 0.000 0.465 254 I N 0.521 121.026 120.570 -0.108 0.000 3.941 254 I HA 0.488 4.660 4.170 0.004 0.000 0.335 254 I C 0.085 176.047 176.117 -0.259 0.000 1.402 254 I CA -0.085 61.117 61.300 -0.164 0.000 1.112 254 I CB -0.684 37.301 38.000 -0.025 0.000 1.043 254 I HN 0.449 nan 8.210 nan 0.000 0.395 255 H N 1.221 120.245 119.070 -0.076 0.000 2.499 255 H HA 0.551 5.109 4.556 0.004 0.000 0.340 255 H C -2.414 172.574 175.328 -0.567 0.000 1.148 255 H CA -2.435 53.417 56.048 -0.326 0.000 1.215 255 H CB 0.855 30.613 29.762 -0.005 0.000 1.529 255 H HN -0.078 nan 8.280 nan 0.000 0.510 256 P HA -0.048 nan 4.420 nan 0.000 0.266 256 P C -0.662 176.191 177.300 -0.744 0.000 1.195 256 P CA 0.155 62.644 63.100 -1.018 0.000 0.768 256 P CB 0.646 31.341 31.700 -1.676 0.000 0.838 257 Q N 2.472 121.994 119.800 -0.462 0.000 2.397 257 Q HA 0.451 4.793 4.340 0.004 0.000 0.275 257 Q C -2.462 173.636 176.000 0.162 0.000 1.090 257 Q CA -2.252 53.525 55.803 -0.043 0.000 0.809 257 Q CB 1.124 29.855 28.738 -0.012 0.000 1.362 257 Q HN 0.257 nan 8.270 nan 0.000 0.431 258 P HA 0.014 nan 4.420 nan 0.000 0.267 258 P C 0.022 177.412 177.300 0.150 0.000 1.200 258 P CA 0.274 63.534 63.100 0.265 0.000 0.772 258 P CB 0.568 32.380 31.700 0.186 0.000 0.855 259 A N 2.465 125.363 122.820 0.129 0.000 2.067 259 A HA -0.141 4.181 4.320 0.004 0.000 0.219 259 A C 1.406 179.042 177.584 0.087 0.000 1.158 259 A CA 1.445 53.535 52.037 0.090 0.000 0.661 259 A CB -0.711 18.335 19.000 0.076 0.000 0.801 259 A HN 0.464 nan 8.150 nan 0.000 0.452 260 D N -0.383 120.065 120.400 0.080 0.000 2.340 260 D HA 0.077 4.719 4.640 0.004 0.000 0.220 260 D C 0.735 177.076 176.300 0.068 0.000 1.039 260 D CA 0.370 54.409 54.000 0.066 0.000 0.866 260 D CB 0.039 40.869 40.800 0.050 0.000 0.913 260 D HN 0.302 nan 8.370 nan 0.000 0.523 261 S N 0.035 115.786 115.700 0.084 0.000 2.592 261 S HA 0.172 4.644 4.470 0.004 0.000 0.271 261 S C 1.512 176.170 174.600 0.095 0.000 1.326 261 S CA -0.603 57.645 58.200 0.081 0.000 1.024 261 S CB 0.817 64.073 63.200 0.094 0.000 0.921 261 S HN 0.036 nan 8.310 nan 0.000 0.527 262 L N 2.467 123.737 121.223 0.078 0.000 2.201 262 L HA 0.011 4.353 4.340 0.004 0.000 0.212 262 L C 0.929 177.879 176.870 0.134 0.000 1.105 262 L CA 1.022 55.916 54.840 0.090 0.000 0.775 262 L CB -0.257 41.836 42.059 0.057 0.000 0.913 262 L HN 0.575 nan 8.230 nan 0.000 0.440 263 K N 0.410 120.889 120.400 0.132 0.000 2.298 263 K HA 0.181 4.503 4.320 0.004 0.000 0.280 263 K C -0.918 175.807 176.600 0.209 0.000 1.032 263 K CA -0.208 56.178 56.287 0.165 0.000 0.958 263 K CB 0.883 33.470 32.500 0.144 0.000 0.978 263 K HN -0.182 nan 8.250 nan 0.000 0.472 264 F N 1.527 121.521 119.950 0.073 0.000 2.496 264 F HA 0.336 4.866 4.527 0.005 0.000 0.341 264 F C 0.192 176.006 175.800 0.022 0.000 1.134 264 F CA -0.614 57.421 58.000 0.058 0.000 0.968 264 F CB 1.126 40.180 39.000 0.091 0.000 1.205 264 F HN 0.609 nan 8.300 nan 0.000 0.436 265 G N 6.612 115.216 108.800 -0.327 0.000 2.378 265 G HA2 0.418 4.380 3.960 0.004 0.000 0.255 265 G HA3 0.418 4.380 3.960 0.004 0.000 0.255 265 G C -1.172 173.567 174.900 -0.269 0.000 1.270 265 G CA -0.310 44.617 45.100 -0.289 0.000 0.876 265 G HN 0.791 nan 8.290 nan 0.000 0.521 266 I N 1.308 121.824 120.570 -0.089 0.000 2.619 266 I HA 0.351 4.523 4.170 0.004 0.000 0.292 266 I C -0.574 175.491 176.117 -0.087 0.000 1.100 266 I CA -1.035 60.303 61.300 0.064 0.000 1.043 266 I CB 1.894 40.075 38.000 0.302 0.000 1.239 266 I HN 0.462 nan 8.210 nan 0.000 0.420 267 H N 7.049 126.139 119.070 0.033 0.000 2.505 267 H HA 0.407 4.965 4.556 0.003 0.000 0.351 267 H C -0.062 175.093 175.328 -0.288 0.000 1.151 267 H CA -0.061 55.930 56.048 -0.095 0.000 1.339 267 H CB 2.097 31.813 29.762 -0.076 0.000 1.483 267 H HN 0.645 nan 8.280 nan 0.000 0.558 268 M N 1.223 120.705 119.600 -0.196 0.000 2.279 268 M HA 0.248 4.730 4.480 0.004 0.000 0.299 268 M C -0.339 175.697 176.300 -0.440 0.000 0.970 268 M CA 0.563 55.616 55.300 -0.413 0.000 1.065 268 M CB 1.183 33.799 32.600 0.026 0.000 1.669 268 M HN 0.373 nan 8.290 nan 0.000 0.582 269 M N -0.057 119.386 119.600 -0.262 0.000 2.520 269 M HA 0.432 4.915 4.480 0.004 0.000 0.280 269 M C -2.613 173.604 176.300 -0.139 0.000 1.232 269 M CA -1.604 53.599 55.300 -0.162 0.000 0.892 269 M CB 2.444 35.009 32.600 -0.058 0.000 1.728 269 M HN -0.314 nan 8.290 nan 0.000 0.475 270 P HA 0.136 nan 4.420 nan 0.000 0.265 270 P C -0.941 176.292 177.300 -0.112 0.000 1.193 270 P CA 0.281 63.313 63.100 -0.114 0.000 0.765 270 P CB 0.541 32.214 31.700 -0.044 0.000 0.823 271 T N 0.827 115.270 114.554 -0.185 0.000 2.957 271 T HA 0.533 4.885 4.350 0.004 0.000 0.336 271 T C 0.916 175.536 174.700 -0.133 0.000 1.462 271 T CA -0.246 61.781 62.100 -0.120 0.000 1.073 271 T CB 0.909 69.735 68.868 -0.069 0.000 1.319 271 T HN 0.176 nan 8.240 nan 0.000 0.485 272 R N 1.705 122.169 120.500 -0.060 0.000 2.115 272 R HA 0.160 4.503 4.340 0.004 0.000 0.226 272 R C 0.644 176.945 176.300 0.001 0.000 1.100 272 R CA 1.680 57.758 56.100 -0.036 0.000 0.980 272 R CB -0.826 29.466 30.300 -0.013 0.000 0.875 272 R HN 0.712 nan 8.270 nan 0.000 0.445 273 D N 0.193 120.611 120.400 0.030 0.000 2.359 273 D HA 0.117 4.759 4.640 0.004 0.000 0.230 273 D C -0.296 176.080 176.300 0.127 0.000 1.118 273 D CA -0.588 53.467 54.000 0.091 0.000 0.844 273 D CB 0.944 41.805 40.800 0.103 0.000 1.059 273 D HN 0.234 nan 8.370 nan 0.000 0.493 274 D N 2.668 123.132 120.400 0.107 0.000 2.264 274 D HA -0.134 4.508 4.640 0.004 0.000 0.208 274 D C 0.958 177.140 176.300 -0.197 0.000 0.966 274 D CA 0.761 54.765 54.000 0.007 0.000 0.864 274 D CB 0.222 40.911 40.800 -0.185 0.000 0.933 274 D HN 0.626 nan 8.370 nan 0.000 0.499 275 W N 0.683 122.013 121.300 0.049 0.000 3.003 275 W HA 0.145 4.807 4.660 0.004 0.000 0.257 275 W C 0.595 177.125 176.519 0.018 0.000 1.308 275 W CA -0.734 56.682 57.345 0.119 0.000 1.529 275 W CB 0.091 29.683 29.460 0.221 0.000 1.115 275 W HN -0.124 nan 8.180 nan 0.000 0.659 276 L N 2.132 123.419 121.223 0.107 0.000 2.331 276 L HA 0.353 4.695 4.340 0.004 0.000 0.278 276 L C 0.576 177.294 176.870 -0.252 0.000 1.106 276 L CA 0.299 55.086 54.840 -0.088 0.000 0.824 276 L CB 0.441 42.477 42.059 -0.039 0.000 1.142 276 L HN -0.099 nan 8.230 nan 0.000 0.443 277 T N 2.306 116.553 114.554 -0.512 0.000 2.916 277 T HA 0.558 4.910 4.350 0.004 0.000 0.292 277 T C -2.125 172.105 174.700 -0.784 0.000 1.055 277 T CA -1.690 59.889 62.100 -0.868 0.000 1.009 277 T CB 1.631 69.501 68.868 -1.663 0.000 1.118 277 T HN 0.463 nan 8.240 nan 0.000 0.497 278 P HA -0.042 nan 4.420 nan 0.000 0.221 278 P C 0.949 178.235 177.300 -0.023 0.000 1.145 278 P CA 1.096 64.094 63.100 -0.171 0.000 0.795 278 P CB -0.310 31.435 31.700 0.074 0.000 0.775 279 W N -1.738 119.538 121.300 -0.040 0.000 3.180 279 W HA 0.171 4.833 4.660 0.003 0.000 0.254 279 W C 1.276 177.605 176.519 -0.316 0.000 1.318 279 W CA 0.049 57.322 57.345 -0.120 0.000 1.608 279 W CB -1.420 27.928 29.460 -0.188 0.000 1.124 279 W HN 0.038 nan 8.180 nan 0.000 0.694 280 H N -0.428 118.444 119.070 -0.329 0.000 2.923 280 H HA 0.409 4.967 4.556 0.003 0.000 0.268 280 H C 0.626 175.845 175.328 -0.181 0.000 1.148 280 H CA 0.630 56.510 56.048 -0.280 0.000 1.146 280 H CB 0.796 30.262 29.762 -0.493 0.000 1.607 280 H HN 0.228 nan 8.280 nan 0.000 0.566 281 G N 0.566 109.337 108.800 -0.047 0.000 2.815 281 G HA2 0.482 4.444 3.960 0.004 0.000 0.305 281 G HA3 0.482 4.444 3.960 0.004 0.000 0.305 281 G C -1.149 173.782 174.900 0.053 0.000 1.277 281 G CA -0.167 44.931 45.100 -0.003 0.000 0.795 281 G HN 0.083 nan 8.290 nan 0.000 0.528 282 V N -2.804 117.164 119.914 0.090 0.000 2.876 282 V HA 0.890 5.012 4.120 0.004 0.000 0.312 282 V C 0.255 176.460 176.094 0.186 0.000 1.085 282 V CA -0.667 61.737 62.300 0.173 0.000 0.945 282 V CB 1.146 33.151 31.823 0.302 0.000 1.017 282 V HN 1.811 nan 8.190 nan 0.000 0.428 283 A N 3.045 125.993 122.820 0.214 0.000 2.440 283 A HA 0.723 5.045 4.320 0.004 0.000 0.251 283 A C -0.192 177.657 177.584 0.442 0.000 1.089 283 A CA -0.273 51.922 52.037 0.263 0.000 0.779 283 A CB 0.523 19.570 19.000 0.077 0.000 1.022 283 A HN 1.521 nan 8.150 nan 0.000 0.492 284 V N 3.348 123.523 119.914 0.436 0.000 2.525 284 V HA 0.247 4.369 4.120 0.004 0.000 0.299 284 V C 0.041 176.147 176.094 0.021 0.000 1.034 284 V CA -0.750 61.722 62.300 0.287 0.000 0.863 284 V CB 1.662 33.580 31.823 0.158 0.000 0.999 284 V HN 0.997 nan 8.190 nan 0.000 0.423 285 N N 3.370 121.927 118.700 -0.238 0.000 2.406 285 N HA 0.658 5.400 4.740 0.004 0.000 0.251 285 N C -0.181 175.184 175.510 -0.242 0.000 1.069 285 N CA 0.351 53.020 53.050 -0.636 0.000 0.947 285 N CB 0.728 38.787 38.487 -0.712 0.000 1.111 285 N HN 1.027 nan 8.380 nan 0.000 0.497 286 T N 1.679 116.112 114.554 -0.203 0.000 3.031 286 T HA 0.235 4.587 4.350 0.004 0.000 0.305 286 T C -0.035 174.612 174.700 -0.089 0.000 0.985 286 T CA -0.495 61.545 62.100 -0.099 0.000 1.008 286 T CB 0.548 69.385 68.868 -0.052 0.000 1.005 286 T HN 0.594 nan 8.240 nan 0.000 0.444 287 E N 2.591 122.749 120.200 -0.071 0.000 2.416 287 E HA -0.158 4.194 4.350 0.004 0.000 0.249 287 E C -0.553 176.008 176.600 -0.065 0.000 1.124 287 E CA 0.595 56.962 56.400 -0.054 0.000 0.732 287 E CB -1.056 28.622 29.700 -0.037 0.000 1.286 287 E HN 0.894 nan 8.360 nan 0.000 0.394 288 D N -0.700 119.642 120.400 -0.095 0.000 2.751 288 D HA -0.226 4.416 4.640 0.004 0.000 0.233 288 D C 0.148 176.389 176.300 -0.099 0.000 1.149 288 D CA 2.055 55.993 54.000 -0.104 0.000 0.682 288 D CB -0.745 40.021 40.800 -0.056 0.000 1.068 288 D HN 0.699 nan 8.370 nan 0.000 0.429 289 R N -1.182 119.236 120.500 -0.136 0.000 2.698 289 R HA 0.614 4.956 4.340 0.004 0.000 0.275 289 R C -1.114 175.094 176.300 -0.153 0.000 1.001 289 R CA -0.826 55.225 56.100 -0.082 0.000 0.896 289 R CB 0.841 31.128 30.300 -0.021 0.000 1.218 289 R HN -0.151 nan 8.270 nan 0.000 0.462 290 F N 1.737 121.675 119.950 -0.020 0.000 2.404 290 F HA 0.472 5.001 4.527 0.004 0.000 0.345 290 F C -0.108 175.679 175.800 -0.022 0.000 1.110 290 F CA -0.123 57.861 58.000 -0.027 0.000 1.130 290 F CB 1.967 40.938 39.000 -0.049 0.000 1.129 290 F HN 0.191 nan 8.300 nan 0.000 0.500 291 V N 4.902 124.938 119.914 0.202 0.000 2.962 291 V HA 0.413 4.535 4.120 0.004 0.000 0.313 291 V C -1.015 175.152 176.094 0.121 0.000 1.099 291 V CA -1.043 61.319 62.300 0.102 0.000 0.971 291 V CB 2.365 34.210 31.823 0.038 0.000 1.028 291 V HN 0.493 nan 8.190 nan 0.000 0.430 292 L N 4.740 125.997 121.223 0.056 0.000 2.289 292 L HA 0.741 5.083 4.340 0.004 0.000 0.285 292 L C -0.419 176.465 176.870 0.023 0.000 1.049 292 L CA 0.562 55.428 54.840 0.043 0.000 0.804 292 L CB 0.860 42.918 42.059 -0.001 0.000 1.195 292 L HN 0.692 nan 8.230 nan 0.000 0.428 293 M N 3.611 123.231 119.600 0.033 0.000 2.631 293 M HA 0.524 5.006 4.480 0.004 0.000 0.288 293 M C -0.247 176.056 176.300 0.005 0.000 1.260 293 M CA -0.977 54.330 55.300 0.012 0.000 0.842 293 M CB 1.674 34.279 32.600 0.008 0.000 1.743 293 M HN 0.451 nan 8.290 nan 0.000 0.461 294 K N 0.652 121.046 120.400 -0.009 0.000 2.322 294 K HA 0.260 4.583 4.320 0.004 0.000 0.283 294 K C 0.579 177.158 176.600 -0.035 0.000 1.042 294 K CA -0.136 56.143 56.287 -0.013 0.000 0.958 294 K CB 0.236 32.729 32.500 -0.011 0.000 0.984 294 K HN 0.875 nan 8.250 nan 0.000 0.473 295 R N 1.175 121.660 120.500 -0.025 0.000 2.103 295 R HA -0.195 4.148 4.340 0.004 0.000 0.242 295 R C 2.438 178.660 176.300 -0.130 0.000 1.142 295 R CA 2.541 58.596 56.100 -0.075 0.000 0.960 295 R CB -0.275 30.035 30.300 0.018 0.000 0.858 295 R HN 0.913 nan 8.270 nan 0.000 0.439 296 S N -0.330 115.328 115.700 -0.070 0.000 2.382 296 S HA -0.180 4.292 4.470 0.004 0.000 0.228 296 S C 2.197 176.751 174.600 -0.078 0.000 1.027 296 S CA 1.507 59.668 58.200 -0.065 0.000 0.991 296 S CB -0.448 62.732 63.200 -0.034 0.000 0.823 296 S HN 0.603 nan 8.310 nan 0.000 0.469 297 E N 1.064 121.223 120.200 -0.069 0.000 2.072 297 E HA 0.002 4.354 4.350 0.004 0.000 0.191 297 E C 2.227 178.771 176.600 -0.093 0.000 0.985 297 E CA 1.318 57.681 56.400 -0.062 0.000 0.801 297 E CB -1.357 28.319 29.700 -0.040 0.000 0.750 297 E HN 0.494 nan 8.360 nan 0.000 0.452 298 V N 0.257 120.082 119.914 -0.149 0.000 2.548 298 V HA -0.096 4.026 4.120 0.004 0.000 0.249 298 V C 2.550 178.497 176.094 -0.245 0.000 1.055 298 V CA 1.518 63.696 62.300 -0.204 0.000 1.065 298 V CB -0.288 31.369 31.823 -0.277 0.000 0.681 298 V HN 0.614 nan 8.190 nan 0.000 0.462 299 L N -0.393 120.668 121.223 -0.270 0.000 2.093 299 L HA -0.160 4.182 4.340 0.004 0.000 0.208 299 L C 2.528 179.340 176.870 -0.096 0.000 1.085 299 L CA 1.872 56.599 54.840 -0.187 0.000 0.755 299 L CB -0.623 41.349 42.059 -0.146 0.000 0.904 299 L HN 0.380 nan 8.230 nan 0.000 0.435 300 E N 0.247 120.398 120.200 -0.081 0.000 2.150 300 E HA -0.171 4.181 4.350 0.004 0.000 0.193 300 E C 2.084 178.658 176.600 -0.042 0.000 0.985 300 E CA 0.903 57.274 56.400 -0.049 0.000 0.814 300 E CB -0.016 29.660 29.700 -0.040 0.000 0.752 300 E HN 0.482 nan 8.360 nan 0.000 0.466 301 L N -0.460 120.731 121.223 -0.053 0.000 2.599 301 L HA 0.139 4.481 4.340 0.004 0.000 0.230 301 L C 1.003 177.853 176.870 -0.032 0.000 1.141 301 L CA 0.228 55.044 54.840 -0.039 0.000 0.877 301 L CB 0.090 42.125 42.059 -0.040 0.000 1.009 301 L HN 0.195 nan 8.230 nan 0.000 0.447 302 G N 0.635 109.411 108.800 -0.039 0.000 2.291 302 G HA2 -0.185 3.777 3.960 0.004 0.000 0.271 302 G HA3 -0.185 3.777 3.960 0.004 0.000 0.271 302 G C 0.433 175.331 174.900 -0.003 0.000 1.099 302 G CA -0.182 44.907 45.100 -0.018 0.000 0.919 302 G HN 0.480 nan 8.290 nan 0.000 0.496 303 G N -0.652 108.128 108.800 -0.033 0.000 2.483 303 G HA2 0.505 4.467 3.960 0.004 0.000 0.248 303 G HA3 0.505 4.467 3.960 0.004 0.000 0.248 303 G C -0.013 175.001 174.900 0.191 0.000 1.248 303 G CA -0.291 44.830 45.100 0.036 0.000 0.838 303 G HN 0.472 nan 8.290 nan 0.000 0.566 304 E N 0.094 120.445 120.200 0.253 0.000 2.166 304 E HA 0.221 4.573 4.350 0.004 0.000 0.275 304 E C -0.726 175.982 176.600 0.180 0.000 0.941 304 E CA -0.850 55.669 56.400 0.198 0.000 0.784 304 E CB 2.438 32.191 29.700 0.089 0.000 1.115 304 E HN 0.288 nan 8.360 nan 0.000 0.399 305 L N 3.774 125.010 121.223 0.022 0.000 2.367 305 L HA 0.135 4.477 4.340 0.004 0.000 0.275 305 L C -0.977 175.735 176.870 -0.264 0.000 1.129 305 L CA -0.045 54.592 54.840 -0.338 0.000 0.839 305 L CB 0.893 42.771 42.059 -0.302 0.000 1.133 305 L HN 0.225 nan 8.230 nan 0.000 0.453 306 V N 5.460 125.132 119.914 -0.403 0.000 2.435 306 V HA 0.458 4.580 4.120 0.004 0.000 0.290 306 V C -0.167 175.700 176.094 -0.378 0.000 1.030 306 V CA -0.733 61.331 62.300 -0.395 0.000 0.881 306 V CB 1.405 32.855 31.823 -0.620 0.000 0.983 306 V HN 0.770 nan 8.190 nan 0.000 0.445 307 Q N 4.612 124.283 119.800 -0.215 0.000 2.274 307 Q HA 0.687 5.029 4.340 0.004 0.000 0.260 307 Q C -1.167 174.783 176.000 -0.083 0.000 0.974 307 Q CA -0.577 55.142 55.803 -0.140 0.000 0.876 307 Q CB 2.993 31.676 28.738 -0.092 0.000 1.297 307 Q HN 0.613 nan 8.270 nan 0.000 0.446 308 I N 2.834 123.377 120.570 -0.046 0.000 2.436 308 I HA 0.229 4.401 4.170 0.004 0.000 0.289 308 I C 0.027 176.140 176.117 -0.007 0.000 1.010 308 I CA -0.494 60.804 61.300 -0.003 0.000 1.098 308 I CB 1.359 39.383 38.000 0.040 0.000 1.266 308 I HN 0.686 nan 8.210 nan 0.000 0.434 309 N N 4.249 122.946 118.700 -0.004 0.000 1.424 309 N HA -0.219 4.523 4.740 0.004 0.000 0.147 309 N C 1.001 176.503 175.510 -0.013 0.000 0.709 309 N CA 1.812 54.858 53.050 -0.007 0.000 1.052 309 N CB -1.069 37.415 38.487 -0.006 0.000 1.281 309 N HN 0.873 nan 8.380 nan 0.000 0.478 310 G N 0.038 108.830 108.800 -0.013 0.000 3.453 310 G HA2 0.456 4.419 3.960 0.004 0.000 0.263 310 G HA3 0.456 4.419 3.960 0.004 0.000 0.263 310 G C 0.276 175.164 174.900 -0.019 0.000 1.060 310 G CA 1.157 46.247 45.100 -0.016 0.000 0.793 310 G HN 0.853 nan 8.290 nan 0.000 0.532 311 Q N 1.308 121.095 119.800 -0.022 0.000 2.333 311 Q HA 0.714 5.056 4.340 0.004 0.000 0.267 311 Q C -2.940 173.035 176.000 -0.043 0.000 1.012 311 Q CA -2.288 53.501 55.803 -0.023 0.000 0.824 311 Q CB 1.507 30.239 28.738 -0.010 0.000 1.290 311 Q HN 0.134 nan 8.270 nan 0.000 0.449 312 P HA -0.006 nan 4.420 nan 0.000 0.262 312 P C 0.134 177.386 177.300 -0.079 0.000 1.182 312 P CA 0.790 63.831 63.100 -0.098 0.000 0.761 312 P CB 1.357 33.007 31.700 -0.083 0.000 0.795 313 S N 2.102 117.721 115.700 -0.134 0.000 3.148 313 S HA 0.117 4.589 4.470 0.004 0.000 0.246 313 S C 0.358 175.002 174.600 0.073 0.000 1.041 313 S CA 0.084 58.273 58.200 -0.019 0.000 0.813 313 S CB 0.069 63.272 63.200 0.004 0.000 0.813 313 S HN 0.762 nan 8.310 nan 0.000 0.546 314 H N -2.043 116.989 119.070 -0.063 0.000 2.887 314 H HA 0.393 4.951 4.556 0.004 0.000 0.290 314 H C -1.917 173.335 175.328 -0.127 0.000 1.429 314 H CA -0.730 55.331 56.048 0.021 0.000 1.137 314 H CB 0.013 29.921 29.762 0.243 0.000 1.824 314 H HN 0.282 nan 8.280 nan 0.000 0.520 315 Y N -0.684 119.767 120.300 0.252 0.000 2.568 315 Y HA 0.714 5.266 4.550 0.003 0.000 0.327 315 Y C 1.011 177.020 175.900 0.183 0.000 1.163 315 Y CA -0.119 58.061 58.100 0.133 0.000 1.219 315 Y CB 1.299 39.812 38.460 0.089 0.000 1.308 315 Y HN 1.006 nan 8.280 nan 0.000 0.503 316 R N 1.073 121.729 120.500 0.260 0.000 2.744 316 R HA 0.864 5.206 4.340 0.004 0.000 0.279 316 R C -1.913 174.439 176.300 0.086 0.000 0.977 316 R CA -0.697 55.479 56.100 0.127 0.000 0.906 316 R CB 0.957 31.305 30.300 0.080 0.000 1.197 316 R HN 0.798 nan 8.270 nan 0.000 0.463 317 L N 0.000 121.240 121.223 0.028 0.000 2.949 317 L HA 0.000 4.342 4.340 0.004 0.000 0.249 317 L CA 0.000 54.847 54.840 0.012 0.000 0.813 317 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502