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 1zaj_1_B DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGQAGA DATA SEQUENCE AASESLFISN HAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.349 177.300 0.081 0.000 1.155 1 P CA 0.000 63.123 63.100 0.038 0.000 0.800 1 P CB 0.000 31.712 31.700 0.021 0.000 0.726 2 H N 0.773 119.826 119.070 -0.027 0.000 2.886 2 H HA 0.539 5.096 4.556 0.002 0.000 0.329 2 H C -0.824 174.450 175.328 -0.090 0.000 1.044 2 H CA 0.662 56.693 56.048 -0.028 0.000 1.456 2 H CB 0.266 30.025 29.762 -0.006 0.000 1.464 2 H HN 0.240 nan 8.280 nan 0.000 0.573 3 S N 3.535 119.261 115.700 0.042 0.000 2.570 3 S HA 0.093 4.564 4.470 0.002 0.000 0.286 3 S C -1.635 172.877 174.600 -0.148 0.000 1.143 3 S CA -0.876 57.170 58.200 -0.257 0.000 0.921 3 S CB 0.890 64.004 63.200 -0.144 0.000 1.108 3 S HN 0.914 nan 8.310 nan 0.000 0.456 4 H N -0.696 118.315 119.070 -0.098 0.000 2.514 4 H HA 0.564 5.121 4.556 0.002 0.000 0.226 4 H C -3.046 172.216 175.328 -0.111 0.000 1.421 4 H CA -1.532 54.478 56.048 -0.064 0.000 1.394 4 H CB -1.150 28.595 29.762 -0.028 0.000 1.701 4 H HN 0.248 nan 8.280 nan 0.000 0.515 5 P HA 0.207 nan 4.420 nan 0.000 0.268 5 P C 0.959 178.238 177.300 -0.035 0.000 1.208 5 P CA 0.067 63.118 63.100 -0.082 0.000 0.777 5 P CB 1.042 32.692 31.700 -0.084 0.000 0.875 6 A N 1.885 124.680 122.820 -0.042 0.000 1.929 6 A HA 0.063 4.385 4.320 0.002 0.000 0.216 6 A C 0.710 178.281 177.584 -0.021 0.000 1.176 6 A CA 1.164 53.197 52.037 -0.006 0.000 0.628 6 A CB -0.485 18.538 19.000 0.040 0.000 0.816 6 A HN 0.485 nan 8.150 nan 0.000 0.444 7 L N -1.216 119.972 121.223 -0.058 0.000 2.350 7 L HA 0.440 4.781 4.340 0.002 0.000 0.260 7 L C 0.192 176.998 176.870 -0.107 0.000 1.015 7 L CA -0.769 54.016 54.840 -0.091 0.000 0.821 7 L CB 2.337 44.302 42.059 -0.156 0.000 1.370 7 L HN 0.207 nan 8.230 nan 0.000 0.416 8 T N -3.231 111.265 114.554 -0.098 0.000 2.881 8 T HA 0.373 4.724 4.350 0.002 0.000 0.278 8 T C -1.935 172.694 174.700 -0.118 0.000 0.982 8 T CA -1.783 60.265 62.100 -0.086 0.000 0.989 8 T CB 1.499 70.334 68.868 -0.056 0.000 1.058 8 T HN 0.431 nan 8.240 nan 0.000 0.529 9 P HA -0.030 nan 4.420 nan 0.000 0.222 9 P C 0.839 178.090 177.300 -0.083 0.000 1.147 9 P CA 0.963 64.004 63.100 -0.098 0.000 0.790 9 P CB 0.177 31.840 31.700 -0.061 0.000 0.780 10 E N 0.305 120.468 120.200 -0.062 0.000 2.072 10 E HA -0.133 4.219 4.350 0.002 0.000 0.190 10 E C 2.345 178.917 176.600 -0.046 0.000 0.982 10 E CA 1.158 57.532 56.400 -0.042 0.000 0.803 10 E CB -0.799 28.883 29.700 -0.029 0.000 0.755 10 E HN 0.389 nan 8.360 nan 0.000 0.453 11 Q N 0.354 120.114 119.800 -0.067 0.000 2.119 11 Q HA -0.079 4.263 4.340 0.002 0.000 0.201 11 Q C 1.954 177.896 176.000 -0.097 0.000 0.972 11 Q CA 1.051 56.816 55.803 -0.064 0.000 0.847 11 Q CB -0.058 28.638 28.738 -0.070 0.000 0.903 11 Q HN 0.169 nan 8.270 nan 0.000 0.433 12 K N 0.971 121.242 120.400 -0.214 0.000 2.025 12 K HA -0.154 4.167 4.320 0.002 0.000 0.207 12 K C 2.098 178.687 176.600 -0.018 0.000 1.049 12 K CA 1.096 57.153 56.287 -0.384 0.000 0.933 12 K CB -0.084 32.000 32.500 -0.693 0.000 0.714 12 K HN 0.029 nan 8.250 nan 0.000 0.438 13 K N 1.698 122.090 120.400 -0.013 0.000 2.063 13 K HA -0.242 4.079 4.320 0.002 0.000 0.208 13 K C 2.091 178.727 176.600 0.061 0.000 1.048 13 K CA 1.770 58.082 56.287 0.041 0.000 0.928 13 K CB 0.017 32.521 32.500 0.007 0.000 0.713 13 K HN 0.151 nan 8.250 nan 0.000 0.442 14 E N 0.611 120.837 120.200 0.042 0.000 2.077 14 E HA -0.198 4.153 4.350 0.002 0.000 0.193 14 E C 2.089 178.743 176.600 0.089 0.000 0.989 14 E CA 1.164 57.596 56.400 0.052 0.000 0.800 14 E CB -0.069 29.652 29.700 0.035 0.000 0.746 14 E HN 0.367 nan 8.360 nan 0.000 0.452 15 L N 0.339 121.636 121.223 0.123 0.000 2.056 15 L HA -0.137 4.205 4.340 0.002 0.000 0.207 15 L C 2.836 179.825 176.870 0.199 0.000 1.078 15 L CA 1.182 56.124 54.840 0.170 0.000 0.749 15 L CB -0.481 41.720 42.059 0.237 0.000 0.901 15 L HN 0.184 nan 8.230 nan 0.000 0.433 16 S N -0.273 115.592 115.700 0.274 0.000 2.368 16 S HA -0.201 4.270 4.470 0.002 0.000 0.225 16 S C 1.639 176.397 174.600 0.263 0.000 1.030 16 S CA 1.591 59.956 58.200 0.276 0.000 0.999 16 S CB -0.212 63.159 63.200 0.285 0.000 0.844 16 S HN 0.384 nan 8.310 nan 0.000 0.459 17 D N 1.241 121.723 120.400 0.136 0.000 2.117 17 D HA -0.049 4.593 4.640 0.002 0.000 0.197 17 D C 1.875 178.235 176.300 0.101 0.000 0.987 17 D CA 1.107 55.156 54.000 0.081 0.000 0.829 17 D CB -0.382 40.441 40.800 0.038 0.000 0.961 17 D HN 0.471 nan 8.370 nan 0.000 0.460 18 I N 1.028 121.654 120.570 0.093 0.000 2.202 18 I HA -0.241 3.930 4.170 0.002 0.000 0.242 18 I C 2.494 178.623 176.117 0.021 0.000 1.091 18 I CA 0.979 62.318 61.300 0.064 0.000 1.368 18 I CB -0.259 37.790 38.000 0.082 0.000 1.058 18 I HN -0.075 nan 8.210 nan 0.000 0.410 19 A N 0.361 123.197 122.820 0.026 0.000 1.908 19 A HA -0.279 4.042 4.320 0.002 0.000 0.218 19 A C 2.065 179.575 177.584 -0.123 0.000 1.181 19 A CA 1.991 53.979 52.037 -0.082 0.000 0.627 19 A CB -1.080 17.865 19.000 -0.091 0.000 0.818 19 A HN 0.439 nan 8.150 nan 0.000 0.445 20 H N -0.641 118.391 119.070 -0.064 0.000 2.389 20 H HA -0.017 4.540 4.556 0.002 0.000 0.299 20 H C 2.334 177.619 175.328 -0.072 0.000 1.081 20 H CA 1.680 57.692 56.048 -0.060 0.000 1.345 20 H CB -0.073 29.669 29.762 -0.033 0.000 1.393 20 H HN 0.442 nan 8.280 nan 0.000 0.520 21 R N 0.155 120.687 120.500 0.053 0.000 2.083 21 R HA -0.118 4.223 4.340 0.002 0.000 0.237 21 R C 2.225 178.483 176.300 -0.071 0.000 1.137 21 R CA 1.690 57.788 56.100 -0.002 0.000 0.951 21 R CB -0.401 29.901 30.300 0.003 0.000 0.851 21 R HN 0.335 nan 8.270 nan 0.000 0.434 22 I N 0.796 121.282 120.570 -0.140 0.000 2.208 22 I HA -0.197 3.974 4.170 0.002 0.000 0.245 22 I C 1.854 177.824 176.117 -0.245 0.000 1.097 22 I CA 1.230 62.382 61.300 -0.246 0.000 1.363 22 I CB -0.166 37.573 38.000 -0.435 0.000 1.051 22 I HN 0.081 nan 8.210 nan 0.000 0.413 23 V N -1.482 118.305 119.914 -0.213 0.000 3.177 23 V HA 0.546 4.667 4.120 0.002 0.000 0.342 23 V C 0.881 176.903 176.094 -0.120 0.000 1.379 23 V CA -0.725 61.455 62.300 -0.201 0.000 1.191 23 V CB -1.029 30.665 31.823 -0.216 0.000 1.167 23 V HN 0.169 nan 8.190 nan 0.000 0.471 24 A N 1.531 124.302 122.820 -0.082 0.000 2.547 24 A HA 0.452 4.774 4.320 0.002 0.000 0.233 24 A C -1.893 175.671 177.584 -0.033 0.000 1.067 24 A CA -0.653 51.365 52.037 -0.032 0.000 0.763 24 A CB -0.722 18.268 19.000 -0.018 0.000 1.007 24 A HN 0.506 nan 8.150 nan 0.000 0.506 25 P HA 0.115 nan 4.420 nan 0.000 0.259 25 P C 1.061 178.363 177.300 0.004 0.000 1.163 25 P CA 2.218 65.319 63.100 0.002 0.000 0.760 25 P CB 0.233 31.939 31.700 0.010 0.000 0.762 26 G N 1.946 110.757 108.800 0.018 0.000 2.179 26 G HA2 -0.269 3.692 3.960 0.002 0.000 0.260 26 G HA3 -0.269 3.692 3.960 0.002 0.000 0.260 26 G C 0.048 174.974 174.900 0.043 0.000 0.977 26 G CA 0.033 45.156 45.100 0.038 0.000 0.641 26 G HN 0.547 nan 8.290 nan 0.000 0.533 27 K N 0.100 120.487 120.400 -0.022 0.000 2.156 27 K HA 0.673 4.994 4.320 0.002 0.000 0.250 27 K C 0.493 176.892 176.600 -0.335 0.000 0.955 27 K CA -0.172 56.057 56.287 -0.096 0.000 0.855 27 K CB 2.018 34.452 32.500 -0.110 0.000 1.101 27 K HN 0.358 nan 8.250 nan 0.000 0.434 28 G N 0.998 109.403 108.800 -0.658 0.000 2.921 28 G HA2 0.647 4.609 3.960 0.002 0.000 0.291 28 G HA3 0.647 4.609 3.960 0.002 0.000 0.291 28 G C -1.231 173.096 174.900 -0.956 0.000 1.370 28 G CA -0.793 43.341 45.100 -1.610 0.000 0.847 28 G HN 0.444 nan 8.290 nan 0.000 0.532 29 I N 0.159 120.203 120.570 -0.878 0.000 2.530 29 I HA 0.379 4.550 4.170 0.002 0.000 0.297 29 I C -0.970 175.148 176.117 0.002 0.000 1.011 29 I CA -0.840 60.292 61.300 -0.281 0.000 1.107 29 I CB 2.195 40.081 38.000 -0.190 0.000 1.285 29 I HN 0.308 nan 8.210 nan 0.000 0.436 30 L N 6.324 127.614 121.223 0.111 0.000 2.255 30 L HA 0.636 4.977 4.340 0.002 0.000 0.289 30 L C 0.015 176.956 176.870 0.118 0.000 1.046 30 L CA -0.117 54.832 54.840 0.181 0.000 0.816 30 L CB 0.916 43.073 42.059 0.164 0.000 1.197 30 L HN 0.665 nan 8.230 nan 0.000 0.427 31 A N 4.930 127.834 122.820 0.140 0.000 2.506 31 A HA 0.692 5.013 4.320 0.002 0.000 0.320 31 A C 0.604 178.223 177.584 0.059 0.000 1.424 31 A CA 0.127 52.227 52.037 0.105 0.000 1.044 31 A CB -0.063 19.016 19.000 0.131 0.000 1.140 31 A HN 1.094 nan 8.150 nan 0.000 0.538 32 A N 2.816 125.640 122.820 0.007 0.000 2.701 32 A HA 0.339 4.660 4.320 0.002 0.000 0.297 32 A C 0.553 178.135 177.584 -0.003 0.000 1.197 32 A CA 0.164 52.182 52.037 -0.033 0.000 0.963 32 A CB -0.100 18.812 19.000 -0.146 0.000 1.175 32 A HN 0.730 nan 8.150 nan 0.000 0.531 33 D N -0.230 120.185 120.400 0.026 0.000 2.434 33 D HA 0.060 4.701 4.640 0.002 0.000 0.232 33 D C -0.516 175.800 176.300 0.027 0.000 1.166 33 D CA -0.132 53.909 54.000 0.068 0.000 0.830 33 D CB -0.047 40.790 40.800 0.061 0.000 0.960 33 D HN 0.328 nan 8.370 nan 0.000 0.497 34 E N 1.088 121.271 120.200 -0.029 0.000 2.415 34 E HA 0.113 4.464 4.350 0.002 0.000 0.263 34 E C 0.615 176.982 176.600 -0.388 0.000 0.995 34 E CA -0.098 56.222 56.400 -0.133 0.000 0.915 34 E CB 0.732 30.391 29.700 -0.069 0.000 0.951 34 E HN 0.290 nan 8.360 nan 0.000 0.449 35 S N 1.764 117.099 115.700 -0.610 0.000 2.608 35 S HA 0.060 4.531 4.470 0.002 0.000 0.261 35 S C 1.117 175.281 174.600 -0.726 0.000 1.314 35 S CA -0.350 57.081 58.200 -1.282 0.000 0.992 35 S CB 0.985 63.695 63.200 -0.817 0.000 0.935 35 S HN 0.519 nan 8.310 nan 0.000 0.564 36 T N 1.563 115.735 114.554 -0.636 0.000 2.653 36 T HA -0.104 4.247 4.350 0.002 0.000 0.268 36 T C 2.004 176.627 174.700 -0.130 0.000 1.035 36 T CA 1.974 63.961 62.100 -0.187 0.000 1.154 36 T CB -1.286 67.578 68.868 -0.006 0.000 0.862 36 T HN 0.883 nan 8.240 nan 0.000 0.441 37 G N 0.498 109.215 108.800 -0.138 0.000 2.422 37 G HA2 -0.142 3.820 3.960 0.002 0.000 0.218 37 G HA3 -0.142 3.820 3.960 0.002 0.000 0.218 37 G C 1.847 176.690 174.900 -0.095 0.000 1.140 37 G CA 1.005 46.051 45.100 -0.091 0.000 0.775 37 G HN 0.522 nan 8.290 nan 0.000 0.545 38 S N 0.207 115.827 115.700 -0.134 0.000 2.377 38 S HA -0.015 4.456 4.470 0.002 0.000 0.223 38 S C 2.106 176.657 174.600 -0.081 0.000 1.030 38 S CA 0.515 58.651 58.200 -0.107 0.000 0.970 38 S CB -0.101 63.023 63.200 -0.126 0.000 0.830 38 S HN 0.258 nan 8.310 nan 0.000 0.473 39 I N 2.392 122.909 120.570 -0.089 0.000 2.493 39 I HA -0.035 4.136 4.170 0.002 0.000 0.254 39 I C 2.170 178.272 176.117 -0.026 0.000 1.160 39 I CA 0.509 61.787 61.300 -0.037 0.000 1.445 39 I CB -0.629 37.369 38.000 -0.004 0.000 1.086 39 I HN 0.201 nan 8.210 nan 0.000 0.433 40 A N 0.228 123.028 122.820 -0.034 0.000 1.940 40 A HA -0.243 4.078 4.320 0.002 0.000 0.219 40 A C 2.324 179.889 177.584 -0.032 0.000 1.176 40 A CA 1.876 53.900 52.037 -0.022 0.000 0.631 40 A CB -0.556 18.430 19.000 -0.024 0.000 0.814 40 A HN 0.479 nan 8.150 nan 0.000 0.446 41 K N -0.975 119.401 120.400 -0.040 0.000 2.155 41 K HA -0.027 4.294 4.320 0.002 0.000 0.203 41 K C 2.255 178.828 176.600 -0.045 0.000 1.052 41 K CA 0.798 57.060 56.287 -0.041 0.000 0.948 41 K CB -0.112 32.363 32.500 -0.042 0.000 0.728 41 K HN 0.225 nan 8.250 nan 0.000 0.448 42 R N 1.022 121.494 120.500 -0.048 0.000 2.066 42 R HA -0.028 4.313 4.340 0.002 0.000 0.232 42 R C 2.305 178.557 176.300 -0.081 0.000 1.131 42 R CA 1.121 57.185 56.100 -0.060 0.000 0.955 42 R CB -0.652 29.612 30.300 -0.062 0.000 0.851 42 R HN 0.236 nan 8.270 nan 0.000 0.432 43 L N 0.626 121.807 121.223 -0.070 0.000 2.141 43 L HA -0.165 4.176 4.340 0.002 0.000 0.209 43 L C 2.766 179.581 176.870 -0.092 0.000 1.094 43 L CA 1.185 55.978 54.840 -0.079 0.000 0.763 43 L CB -0.451 41.594 42.059 -0.024 0.000 0.908 43 L HN 0.261 nan 8.230 nan 0.000 0.437 44 Q N 0.294 120.054 119.800 -0.066 0.000 2.124 44 Q HA -0.205 4.136 4.340 0.002 0.000 0.202 44 Q C 2.286 178.245 176.000 -0.068 0.000 0.977 44 Q CA 1.935 57.701 55.803 -0.062 0.000 0.850 44 Q CB 0.027 28.737 28.738 -0.046 0.000 0.901 44 Q HN 0.573 nan 8.270 nan 0.000 0.429 45 S N 0.345 116.006 115.700 -0.065 0.000 2.500 45 S HA -0.124 4.347 4.470 0.002 0.000 0.239 45 S C 1.424 175.980 174.600 -0.073 0.000 0.989 45 S CA 1.014 59.178 58.200 -0.059 0.000 0.951 45 S CB -0.541 62.630 63.200 -0.049 0.000 0.759 45 S HN 0.588 nan 8.310 nan 0.000 0.523 46 I N -3.229 117.278 120.570 -0.105 0.000 3.569 46 I HA 0.614 4.785 4.170 0.002 0.000 0.334 46 I C 0.786 176.804 176.117 -0.165 0.000 1.570 46 I CA -0.451 60.767 61.300 -0.137 0.000 1.082 46 I CB -0.221 37.671 38.000 -0.181 0.000 1.323 46 I HN 0.141 nan 8.210 nan 0.000 0.489 47 G N 1.916 110.642 108.800 -0.123 0.000 2.421 47 G HA2 -0.240 3.721 3.960 0.002 0.000 0.300 47 G HA3 -0.240 3.721 3.960 0.002 0.000 0.300 47 G C -0.017 174.793 174.900 -0.149 0.000 0.974 47 G CA 0.857 45.887 45.100 -0.117 0.000 1.062 47 G HN 0.541 nan 8.290 nan 0.000 0.514 48 T N -0.191 114.266 114.554 -0.161 0.000 2.809 48 T HA 0.446 4.797 4.350 0.002 0.000 0.284 48 T C 0.213 174.858 174.700 -0.092 0.000 0.992 48 T CA -0.451 61.543 62.100 -0.177 0.000 0.957 48 T CB 1.935 70.620 68.868 -0.304 0.000 0.942 48 T HN 0.519 nan 8.240 nan 0.000 0.439 49 E N 2.571 122.733 120.200 -0.063 0.000 2.437 49 E HA -0.051 4.300 4.350 0.002 0.000 0.263 49 E C 0.118 176.722 176.600 0.007 0.000 1.030 49 E CA -0.179 56.206 56.400 -0.025 0.000 0.934 49 E CB 0.389 30.079 29.700 -0.016 0.000 0.943 49 E HN 0.477 nan 8.360 nan 0.000 0.444 50 N N 3.106 121.816 118.700 0.017 0.000 3.034 50 N HA 0.066 4.807 4.740 0.002 0.000 0.265 50 N C -1.378 174.167 175.510 0.059 0.000 1.166 50 N CA -0.212 52.864 53.050 0.042 0.000 1.081 50 N CB 0.273 38.776 38.487 0.026 0.000 1.378 50 N HN 0.460 nan 8.380 nan 0.000 0.520 51 T N -1.622 112.980 114.554 0.080 0.000 2.952 51 T HA 0.257 4.609 4.350 0.002 0.000 0.286 51 T C 1.029 175.802 174.700 0.120 0.000 1.024 51 T CA -0.795 61.356 62.100 0.086 0.000 1.029 51 T CB 1.672 70.585 68.868 0.074 0.000 1.094 51 T HN 0.392 nan 8.240 nan 0.000 0.515 52 E N 0.115 120.385 120.200 0.117 0.000 2.110 52 E HA -0.238 4.114 4.350 0.002 0.000 0.193 52 E C 1.794 178.494 176.600 0.167 0.000 0.988 52 E CA 1.452 57.938 56.400 0.142 0.000 0.804 52 E CB -0.079 29.695 29.700 0.123 0.000 0.745 52 E HN 0.763 nan 8.360 nan 0.000 0.458 53 E N 0.911 121.201 120.200 0.150 0.000 2.077 53 E HA -0.186 4.165 4.350 0.002 0.000 0.193 53 E C 1.658 178.408 176.600 0.250 0.000 0.989 53 E CA 1.657 58.161 56.400 0.174 0.000 0.800 53 E CB -0.239 29.535 29.700 0.125 0.000 0.746 53 E HN 0.269 nan 8.360 nan 0.000 0.452 54 N N 0.216 119.064 118.700 0.247 0.000 2.270 54 N HA -0.060 4.681 4.740 0.002 0.000 0.181 54 N C 1.720 177.482 175.510 0.420 0.000 1.016 54 N CA 0.851 54.126 53.050 0.375 0.000 0.870 54 N CB -0.159 38.510 38.487 0.303 0.000 0.979 54 N HN 0.213 nan 8.380 nan 0.000 0.431 55 R N 0.645 121.325 120.500 0.301 0.000 2.073 55 R HA 0.032 4.373 4.340 0.002 0.000 0.229 55 R C 2.234 178.686 176.300 0.253 0.000 1.120 55 R CA 0.640 56.905 56.100 0.276 0.000 0.967 55 R CB -0.145 30.287 30.300 0.221 0.000 0.862 55 R HN 0.201 nan 8.270 nan 0.000 0.436 56 R N 0.224 120.888 120.500 0.272 0.000 2.081 56 R HA -0.150 4.191 4.340 0.002 0.000 0.235 56 R C 2.044 178.502 176.300 0.265 0.000 1.131 56 R CA 1.414 57.701 56.100 0.310 0.000 0.960 56 R CB -0.273 30.201 30.300 0.290 0.000 0.856 56 R HN 0.135 nan 8.270 nan 0.000 0.436 57 F N 0.324 120.345 119.950 0.118 0.000 2.146 57 F HA -0.226 4.302 4.527 0.002 0.000 0.298 57 F C 2.049 177.717 175.800 -0.220 0.000 1.096 57 F CA 1.469 59.479 58.000 0.017 0.000 1.275 57 F CB -0.495 38.569 39.000 0.105 0.000 1.008 57 F HN 0.074 nan 8.300 nan 0.000 0.480 58 Y N 0.989 121.103 120.300 -0.309 0.000 2.200 58 Y HA -0.162 4.389 4.550 0.002 0.000 0.290 58 Y C 2.411 177.997 175.900 -0.522 0.000 1.137 58 Y CA 1.661 59.349 58.100 -0.686 0.000 1.163 58 Y CB -0.601 37.600 38.460 -0.432 0.000 0.988 58 Y HN -0.135 nan 8.280 nan 0.000 0.518 59 R N 0.498 120.688 120.500 -0.517 0.000 2.092 59 R HA -0.154 4.187 4.340 0.002 0.000 0.231 59 R C 2.417 178.210 176.300 -0.845 0.000 1.119 59 R CA 1.669 57.350 56.100 -0.698 0.000 0.970 59 R CB -0.867 29.122 30.300 -0.519 0.000 0.864 59 R HN 0.613 nan 8.270 nan 0.000 0.440 60 Q N 0.261 119.668 119.800 -0.655 0.000 2.124 60 Q HA -0.125 4.216 4.340 0.002 0.000 0.202 60 Q C 1.979 177.653 176.000 -0.543 0.000 0.977 60 Q CA 1.343 56.853 55.803 -0.488 0.000 0.850 60 Q CB -0.162 28.506 28.738 -0.115 0.000 0.901 60 Q HN 0.422 nan 8.270 nan 0.000 0.429 61 L N 0.294 121.083 121.223 -0.723 0.000 2.012 61 L HA -0.226 4.115 4.340 0.002 0.000 0.210 61 L C 2.122 178.664 176.870 -0.547 0.000 1.073 61 L CA 1.322 55.755 54.840 -0.680 0.000 0.748 61 L CB -0.145 41.418 42.059 -0.826 0.000 0.891 61 L HN 0.339 nan 8.230 nan 0.000 0.431 62 L N -1.202 119.591 121.223 -0.717 0.000 2.023 62 L HA -0.191 4.151 4.340 0.002 0.000 0.205 62 L C 2.407 178.970 176.870 -0.511 0.000 1.073 62 L CA 0.514 54.890 54.840 -0.774 0.000 0.745 62 L CB -0.564 40.892 42.059 -1.005 0.000 0.900 62 L HN 0.228 nan 8.230 nan 0.000 0.435 63 L N -0.098 120.830 121.223 -0.491 0.000 2.265 63 L HA -0.128 4.213 4.340 0.002 0.000 0.215 63 L C 2.204 178.972 176.870 -0.169 0.000 1.117 63 L CA 1.896 56.543 54.840 -0.322 0.000 0.782 63 L CB -1.079 40.712 42.059 -0.447 0.000 0.914 63 L HN 0.432 nan 8.230 nan 0.000 0.441 64 T N -3.864 110.584 114.554 -0.177 0.000 3.214 64 T HA 0.554 4.905 4.350 0.002 0.000 0.264 64 T C 0.690 175.357 174.700 -0.055 0.000 1.012 64 T CA 0.008 62.055 62.100 -0.088 0.000 0.901 64 T CB -0.155 68.664 68.868 -0.083 0.000 1.070 64 T HN 0.137 nan 8.240 nan 0.000 0.561 65 A N 2.314 125.123 122.820 -0.018 0.000 2.448 65 A HA 0.455 4.776 4.320 0.002 0.000 0.239 65 A C 0.564 178.165 177.584 0.028 0.000 1.080 65 A CA -0.341 51.721 52.037 0.042 0.000 0.779 65 A CB -0.240 18.876 19.000 0.193 0.000 1.026 65 A HN 0.779 nan 8.150 nan 0.000 0.499 66 D N -0.051 120.360 120.400 0.018 0.000 2.354 66 D HA 0.042 4.684 4.640 0.002 0.000 0.238 66 D C 0.045 176.348 176.300 0.005 0.000 1.250 66 D CA 0.025 54.030 54.000 0.008 0.000 0.911 66 D CB 0.321 41.124 40.800 0.005 0.000 1.163 66 D HN 0.408 nan 8.370 nan 0.000 0.456 67 D N -0.609 119.792 120.400 0.003 0.000 2.389 67 D HA -0.123 4.518 4.640 0.002 0.000 0.221 67 D C 1.657 177.953 176.300 -0.007 0.000 0.974 67 D CA 0.568 54.568 54.000 0.001 0.000 0.923 67 D CB -0.132 40.669 40.800 0.002 0.000 0.892 67 D HN 0.416 nan 8.370 nan 0.000 0.518 68 R N 0.146 120.637 120.500 -0.015 0.000 2.193 68 R HA -0.076 4.265 4.340 0.002 0.000 0.229 68 R C 2.200 178.474 176.300 -0.044 0.000 1.110 68 R CA 0.714 56.798 56.100 -0.027 0.000 0.988 68 R CB 0.000 30.279 30.300 -0.035 0.000 0.871 68 R HN 0.245 nan 8.270 nan 0.000 0.458 69 V N -2.087 117.799 119.914 -0.046 0.000 3.235 69 V HA -0.001 4.121 4.120 0.002 0.000 0.259 69 V C 1.242 177.329 176.094 -0.011 0.000 1.133 69 V CA 0.932 63.196 62.300 -0.061 0.000 1.128 69 V CB -0.278 31.504 31.823 -0.069 0.000 0.757 69 V HN 0.062 nan 8.190 nan 0.000 0.469 70 N N 2.207 120.907 118.700 -0.000 0.000 2.037 70 N HA -0.108 4.633 4.740 0.002 0.000 0.196 70 N C -0.541 174.973 175.510 0.006 0.000 1.034 70 N CA 2.646 55.700 53.050 0.008 0.000 0.861 70 N CB -1.881 36.610 38.487 0.006 0.000 1.039 70 N HN 0.460 nan 8.380 nan 0.000 0.427 71 P HA 0.089 nan 4.420 nan 0.000 0.226 71 P C 0.656 177.964 177.300 0.014 0.000 1.153 71 P CA 0.708 63.811 63.100 0.005 0.000 0.777 71 P CB 0.093 31.795 31.700 0.003 0.000 0.794 72 C N -1.406 117.907 119.300 0.021 0.000 2.504 72 C HA 0.149 4.610 4.460 0.002 0.000 0.279 72 C C 1.081 176.129 174.990 0.098 0.000 1.358 72 C CA 0.048 59.108 59.018 0.070 0.000 1.747 72 C CB -0.635 27.127 27.740 0.036 0.000 2.037 72 C HN 0.098 nan 8.230 nan 0.000 0.503 73 I N 2.066 122.664 120.570 0.047 0.000 2.330 73 I HA 0.255 4.426 4.170 0.002 0.000 0.286 73 I C 1.344 177.444 176.117 -0.029 0.000 1.025 73 I CA 0.173 61.488 61.300 0.024 0.000 1.197 73 I CB 0.178 38.226 38.000 0.079 0.000 1.358 73 I HN 0.249 nan 8.210 nan 0.000 0.467 74 G N 4.609 113.346 108.800 -0.106 0.000 2.551 74 G HA2 0.313 4.274 3.960 0.002 0.000 0.216 74 G HA3 0.313 4.274 3.960 0.002 0.000 0.216 74 G C 0.633 175.480 174.900 -0.089 0.000 1.137 74 G CA 0.372 45.406 45.100 -0.109 0.000 0.798 74 G HN 0.715 nan 8.290 nan 0.000 0.536 75 G N -1.602 107.152 108.800 -0.076 0.000 2.698 75 G HA2 0.486 4.448 3.960 0.002 0.000 0.293 75 G HA3 0.486 4.448 3.960 0.002 0.000 0.293 75 G C -2.135 172.849 174.900 0.140 0.000 1.437 75 G CA -0.396 44.738 45.100 0.057 0.000 0.852 75 G HN 0.365 nan 8.290 nan 0.000 0.499 76 V N 1.319 121.379 119.914 0.244 0.000 2.569 76 V HA 0.434 4.555 4.120 0.002 0.000 0.301 76 V C -0.246 175.897 176.094 0.081 0.000 1.044 76 V CA -0.573 61.802 62.300 0.124 0.000 0.874 76 V CB 1.561 33.392 31.823 0.014 0.000 1.002 76 V HN 0.679 nan 8.190 nan 0.000 0.424 77 I N 5.792 126.403 120.570 0.069 0.000 2.342 77 I HA 0.486 4.657 4.170 0.002 0.000 0.291 77 I C -0.427 175.644 176.117 -0.076 0.000 1.010 77 I CA -0.228 61.043 61.300 -0.047 0.000 1.308 77 I CB 1.018 39.051 38.000 0.054 0.000 1.400 77 I HN 0.344 nan 8.210 nan 0.000 0.488 78 L N 5.276 126.417 121.223 -0.137 0.000 2.319 78 L HA 0.539 4.880 4.340 0.002 0.000 0.267 78 L C -0.559 176.304 176.870 -0.011 0.000 1.011 78 L CA -0.819 53.972 54.840 -0.081 0.000 0.818 78 L CB 2.118 44.098 42.059 -0.133 0.000 1.316 78 L HN 0.396 nan 8.230 nan 0.000 0.432 79 F N -0.252 119.653 119.950 -0.075 0.000 2.377 79 F HA 0.260 4.788 4.527 0.002 0.000 0.328 79 F C 1.415 177.236 175.800 0.034 0.000 1.094 79 F CA -0.153 57.839 58.000 -0.014 0.000 1.093 79 F CB 0.860 39.875 39.000 0.026 0.000 1.214 79 F HN 0.554 nan 8.300 nan 0.000 0.518 80 H N 1.997 120.523 119.070 -0.907 0.000 2.272 80 H HA -0.271 4.286 4.556 0.002 0.000 0.289 80 H C 2.159 177.355 175.328 -0.222 0.000 1.100 80 H CA 2.774 58.512 56.048 -0.516 0.000 1.209 80 H CB -0.155 29.284 29.762 -0.538 0.000 1.348 80 H HN 0.838 nan 8.280 nan 0.000 0.481 81 E N -1.030 119.030 120.200 -0.233 0.000 2.065 81 E HA -0.226 4.125 4.350 0.002 0.000 0.201 81 E C 2.025 178.698 176.600 0.121 0.000 1.016 81 E CA 2.218 58.684 56.400 0.109 0.000 0.818 81 E CB -0.163 29.714 29.700 0.295 0.000 0.749 81 E HN 0.645 nan 8.360 nan 0.000 0.453 82 T N 1.506 116.143 114.554 0.139 0.000 2.833 82 T HA -0.167 4.184 4.350 0.002 0.000 0.269 82 T C 1.777 176.536 174.700 0.098 0.000 1.054 82 T CA 1.051 63.264 62.100 0.188 0.000 1.135 82 T CB -0.278 68.672 68.868 0.138 0.000 0.869 82 T HN 0.142 nan 8.240 nan 0.000 0.466 83 L N 0.264 121.394 121.223 -0.155 0.000 2.261 83 L HA -0.047 4.295 4.340 0.002 0.000 0.216 83 L C 1.030 177.541 176.870 -0.598 0.000 1.114 83 L CA 1.603 56.196 54.840 -0.413 0.000 0.777 83 L CB -0.507 41.150 42.059 -0.670 0.000 0.910 83 L HN 0.300 nan 8.230 nan 0.000 0.440 84 Y N -1.275 118.969 120.300 -0.094 0.000 2.555 84 Y HA 0.345 4.896 4.550 0.002 0.000 0.259 84 Y C 0.906 176.744 175.900 -0.103 0.000 1.179 84 Y CA -0.629 57.409 58.100 -0.103 0.000 1.230 84 Y CB -0.137 38.242 38.460 -0.135 0.000 1.146 84 Y HN 0.233 nan 8.280 nan 0.000 0.526 85 Q N 0.484 120.262 119.800 -0.037 0.000 2.169 85 Q HA 0.509 4.851 4.340 0.002 0.000 0.234 85 Q C -0.561 175.041 176.000 -0.664 0.000 0.980 85 Q CA -0.824 54.858 55.803 -0.203 0.000 0.941 85 Q CB 1.739 30.466 28.738 -0.017 0.000 1.199 85 Q HN 0.127 nan 8.270 nan 0.000 0.496 86 K N -0.235 119.714 120.400 -0.753 0.000 2.435 86 K HA 0.645 4.967 4.320 0.002 0.000 0.251 86 K C -1.114 175.021 176.600 -0.775 0.000 0.954 86 K CA -0.685 55.133 56.287 -0.783 0.000 0.820 86 K CB 1.992 34.293 32.500 -0.331 0.000 1.292 86 K HN 0.640 nan 8.250 nan 0.000 0.436 87 A N 0.685 123.200 122.820 -0.508 0.000 2.280 87 A HA 0.110 4.431 4.320 0.002 0.000 0.268 87 A C 0.338 177.893 177.584 -0.050 0.000 1.111 87 A CA -0.129 51.853 52.037 -0.092 0.000 0.814 87 A CB 0.049 19.094 19.000 0.075 0.000 1.093 87 A HN 0.825 nan 8.150 nan 0.000 0.498 88 D N 0.054 120.470 120.400 0.026 0.000 2.263 88 D HA -0.130 4.512 4.640 0.002 0.000 0.208 88 D C 0.709 177.018 176.300 0.014 0.000 0.971 88 D CA 1.698 55.719 54.000 0.036 0.000 0.867 88 D CB -0.175 40.669 40.800 0.073 0.000 0.929 88 D HN 0.706 nan 8.370 nan 0.000 0.492 89 D N -1.145 119.257 120.400 0.003 0.000 2.328 89 D HA 0.140 4.781 4.640 0.002 0.000 0.226 89 D C 1.538 177.827 176.300 -0.019 0.000 1.066 89 D CA 0.573 54.572 54.000 -0.002 0.000 0.861 89 D CB -0.122 40.680 40.800 0.004 0.000 0.912 89 D HN 0.157 nan 8.370 nan 0.000 0.521 90 G N 0.326 109.101 108.800 -0.040 0.000 2.179 90 G HA2 -0.358 3.603 3.960 0.002 0.000 0.260 90 G HA3 -0.358 3.603 3.960 0.002 0.000 0.260 90 G C 0.266 175.120 174.900 -0.077 0.000 0.977 90 G CA -0.060 45.006 45.100 -0.057 0.000 0.641 90 G HN 0.471 nan 8.290 nan 0.000 0.533 91 R N 1.249 121.704 120.500 -0.074 0.000 2.389 91 R HA 0.428 4.770 4.340 0.002 0.000 0.295 91 R C -2.419 173.798 176.300 -0.138 0.000 1.075 91 R CA -1.577 54.481 56.100 -0.071 0.000 1.005 91 R CB 0.546 30.829 30.300 -0.027 0.000 0.987 91 R HN 0.142 nan 8.270 nan 0.000 0.452 92 P HA -0.054 nan 4.420 nan 0.000 0.268 92 P C 0.099 177.340 177.300 -0.098 0.000 1.205 92 P CA 0.058 63.054 63.100 -0.173 0.000 0.771 92 P CB 0.372 32.016 31.700 -0.094 0.000 0.858 93 F N 3.464 123.366 119.950 -0.080 0.000 2.154 93 F HA -0.112 4.416 4.527 0.002 0.000 0.301 93 F C -0.540 175.201 175.800 -0.098 0.000 1.087 93 F CA 1.611 59.554 58.000 -0.095 0.000 1.274 93 F CB -2.655 36.277 39.000 -0.112 0.000 1.009 93 F HN 0.438 nan 8.300 nan 0.000 0.485 94 P HA -0.195 nan 4.420 nan 0.000 0.218 94 P C 1.700 179.006 177.300 0.009 0.000 1.149 94 P CA 1.520 64.617 63.100 -0.005 0.000 0.817 94 P CB -0.137 31.524 31.700 -0.065 0.000 0.785 95 Q N -0.332 119.474 119.800 0.011 0.000 2.123 95 Q HA -0.097 4.244 4.340 0.002 0.000 0.199 95 Q C 1.864 177.880 176.000 0.026 0.000 0.966 95 Q CA 1.239 57.048 55.803 0.011 0.000 0.845 95 Q CB -0.334 28.403 28.738 -0.001 0.000 0.907 95 Q HN 0.024 nan 8.270 nan 0.000 0.439 96 V N 1.080 121.026 119.914 0.053 0.000 2.295 96 V HA -0.295 3.826 4.120 0.002 0.000 0.246 96 V C 2.281 178.395 176.094 0.034 0.000 1.049 96 V CA 1.713 64.048 62.300 0.059 0.000 1.024 96 V CB -0.499 31.398 31.823 0.123 0.000 0.648 96 V HN 0.390 nan 8.190 nan 0.000 0.447 97 I N -0.388 120.200 120.570 0.030 0.000 2.127 97 I HA -0.286 3.885 4.170 0.002 0.000 0.241 97 I C 2.596 178.724 176.117 0.019 0.000 1.075 97 I CA 1.782 63.089 61.300 0.012 0.000 1.334 97 I CB -0.492 37.508 38.000 0.000 0.000 1.040 97 I HN 0.266 nan 8.210 nan 0.000 0.405 98 K N 0.717 121.128 120.400 0.020 0.000 2.097 98 K HA -0.162 4.159 4.320 0.002 0.000 0.206 98 K C 2.221 178.832 176.600 0.017 0.000 1.049 98 K CA 1.875 58.175 56.287 0.020 0.000 0.933 98 K CB -0.264 32.246 32.500 0.017 0.000 0.717 98 K HN 0.414 nan 8.250 nan 0.000 0.442 99 S N 1.045 116.755 115.700 0.016 0.000 2.469 99 S HA -0.093 4.379 4.470 0.002 0.000 0.238 99 S C 1.416 176.024 174.600 0.013 0.000 0.998 99 S CA 0.960 59.168 58.200 0.014 0.000 0.957 99 S CB -0.067 63.142 63.200 0.014 0.000 0.764 99 S HN 0.219 nan 8.310 nan 0.000 0.514 100 K N 0.535 120.944 120.400 0.015 0.000 2.387 100 K HA 0.335 4.656 4.320 0.002 0.000 0.198 100 K C 1.057 177.666 176.600 0.015 0.000 1.022 100 K CA 0.315 56.611 56.287 0.015 0.000 1.128 100 K CB 0.216 32.726 32.500 0.017 0.000 0.853 100 K HN 0.499 nan 8.250 nan 0.000 0.523 101 G N 0.968 109.776 108.800 0.015 0.000 2.157 101 G HA2 -0.221 3.740 3.960 0.002 0.000 0.248 101 G HA3 -0.221 3.740 3.960 0.002 0.000 0.248 101 G C 0.271 175.180 174.900 0.015 0.000 0.979 101 G CA -0.197 44.911 45.100 0.013 0.000 0.650 101 G HN 0.470 nan 8.290 nan 0.000 0.529 102 G N -1.000 107.815 108.800 0.024 0.000 2.412 102 G HA2 0.684 4.646 3.960 0.002 0.000 0.318 102 G HA3 0.684 4.646 3.960 0.002 0.000 0.318 102 G C -0.153 174.783 174.900 0.060 0.000 1.146 102 G CA -0.114 45.007 45.100 0.035 0.000 0.882 102 G HN 0.868 nan 8.290 nan 0.000 0.501 103 V N 1.029 121.002 119.914 0.099 0.000 2.509 103 V HA 0.252 4.373 4.120 0.002 0.000 0.284 103 V C 0.321 176.581 176.094 0.278 0.000 1.047 103 V CA -0.616 61.789 62.300 0.175 0.000 0.952 103 V CB 1.517 33.452 31.823 0.186 0.000 0.988 103 V HN 0.479 nan 8.190 nan 0.000 0.469 104 V N 4.111 124.105 119.914 0.132 0.000 2.461 104 V HA 0.640 4.761 4.120 0.002 0.000 0.275 104 V C 0.818 176.673 176.094 -0.398 0.000 1.047 104 V CA 0.086 62.355 62.300 -0.051 0.000 0.955 104 V CB 1.083 32.851 31.823 -0.091 0.000 0.988 104 V HN 1.011 nan 8.190 nan 0.000 0.471 105 G N 3.720 112.002 108.800 -0.863 0.000 2.453 105 G HA2 0.722 4.683 3.960 0.002 0.000 0.323 105 G HA3 0.722 4.683 3.960 0.002 0.000 0.323 105 G C -1.544 172.878 174.900 -0.796 0.000 1.198 105 G CA -0.562 43.486 45.100 -1.754 0.000 0.959 105 G HN 0.602 nan 8.290 nan 0.000 0.482 106 I N 0.285 120.469 120.570 -0.643 0.000 2.499 106 I HA 0.433 4.604 4.170 0.002 0.000 0.288 106 I C -0.129 175.813 176.117 -0.293 0.000 1.048 106 I CA -1.291 59.721 61.300 -0.481 0.000 1.062 106 I CB 1.917 39.468 38.000 -0.749 0.000 1.238 106 I HN 0.371 nan 8.210 nan 0.000 0.426 107 K N 6.674 126.974 120.400 -0.167 0.000 2.322 107 K HA 0.286 4.607 4.320 0.002 0.000 0.283 107 K C 0.176 176.761 176.600 -0.025 0.000 1.042 107 K CA 0.150 56.415 56.287 -0.037 0.000 0.958 107 K CB 1.017 33.541 32.500 0.039 0.000 0.984 107 K HN 0.642 nan 8.250 nan 0.000 0.473 108 V N -0.020 119.927 119.914 0.055 0.000 3.477 108 V HA 0.097 4.218 4.120 0.002 0.000 0.297 108 V C 0.172 176.294 176.094 0.046 0.000 1.433 108 V CA -0.015 62.370 62.300 0.140 0.000 1.052 108 V CB -0.503 31.515 31.823 0.327 0.000 0.895 108 V HN 0.804 nan 8.190 nan 0.000 0.438 109 D N 0.717 120.967 120.400 -0.249 0.000 2.358 109 D HA 0.245 4.887 4.640 0.002 0.000 0.244 109 D C 0.209 176.264 176.300 -0.407 0.000 1.163 109 D CA -0.353 53.169 54.000 -0.797 0.000 0.945 109 D CB 0.776 40.685 40.800 -1.485 0.000 1.152 109 D HN 0.219 nan 8.370 nan 0.000 0.451 110 K N 0.539 120.689 120.400 -0.416 0.000 2.861 110 K HA 0.433 4.755 4.320 0.002 0.000 0.210 110 K C 0.054 176.543 176.600 -0.186 0.000 1.112 110 K CA -0.348 55.825 56.287 -0.189 0.000 1.076 110 K CB 0.590 33.032 32.500 -0.096 0.000 0.853 110 K HN 0.748 nan 8.250 nan 0.000 0.463 111 G N 0.753 109.399 108.800 -0.256 0.000 2.781 111 G HA2 -0.239 3.722 3.960 0.002 0.000 0.683 111 G HA3 -0.239 3.722 3.960 0.002 0.000 0.683 111 G C -0.213 174.581 174.900 -0.177 0.000 1.390 111 G CA -0.531 44.453 45.100 -0.192 0.000 0.850 111 G HN 0.225 nan 8.290 nan 0.000 0.557 112 V N -1.539 118.301 119.914 -0.123 0.000 2.953 112 V HA 0.856 4.977 4.120 0.002 0.000 0.304 112 V C 1.007 177.073 176.094 -0.047 0.000 1.073 112 V CA 0.169 62.422 62.300 -0.078 0.000 1.064 112 V CB 1.216 33.006 31.823 -0.056 0.000 1.047 112 V HN 2.272 nan 8.190 nan 0.000 0.478 113 V N -0.284 119.616 119.914 -0.022 0.000 2.841 113 V HA 0.720 4.842 4.120 0.002 0.000 0.310 113 V C -2.731 173.365 176.094 0.002 0.000 1.090 113 V CA -2.220 60.075 62.300 -0.008 0.000 0.930 113 V CB 1.800 33.624 31.823 0.001 0.000 1.014 113 V HN 0.904 nan 8.190 nan 0.000 0.425 114 P HA 0.252 nan 4.420 nan 0.000 0.268 114 P C -0.673 176.636 177.300 0.014 0.000 1.204 114 P CA 0.022 63.127 63.100 0.008 0.000 0.768 114 P CB 1.019 32.723 31.700 0.007 0.000 0.842 115 L N 2.913 124.146 121.223 0.017 0.000 2.261 115 L HA 0.363 4.704 4.340 0.002 0.000 0.289 115 L C 1.059 177.940 176.870 0.018 0.000 1.059 115 L CA -0.817 54.035 54.840 0.020 0.000 0.816 115 L CB 0.838 42.911 42.059 0.023 0.000 1.191 115 L HN 0.423 nan 8.230 nan 0.000 0.431 116 A N 2.757 125.587 122.820 0.017 0.000 2.511 116 A HA 0.442 4.764 4.320 0.002 0.000 0.242 116 A C 1.247 178.840 177.584 0.015 0.000 1.069 116 A CA 0.679 52.725 52.037 0.015 0.000 0.763 116 A CB 0.058 19.066 19.000 0.013 0.000 1.001 116 A HN 1.120 nan 8.150 nan 0.000 0.498 117 G N 1.321 110.130 108.800 0.014 0.000 2.157 117 G HA2 -0.108 3.854 3.960 0.002 0.000 0.248 117 G HA3 -0.108 3.854 3.960 0.002 0.000 0.248 117 G C 0.437 175.346 174.900 0.017 0.000 0.979 117 G CA 1.106 46.214 45.100 0.013 0.000 0.650 117 G HN 2.228 nan 8.290 nan 0.000 0.529 118 T N -2.483 112.085 114.554 0.022 0.000 2.940 118 T HA 0.609 4.960 4.350 0.002 0.000 0.288 118 T C -0.019 174.703 174.700 0.037 0.000 1.045 118 T CA -0.187 61.931 62.100 0.031 0.000 1.018 118 T CB 1.935 70.822 68.868 0.030 0.000 1.151 118 T HN 0.293 nan 8.240 nan 0.000 0.529 119 N N 0.373 119.104 118.700 0.052 0.000 2.968 119 N HA 0.361 5.102 4.740 0.002 0.000 0.271 119 N C 1.249 176.782 175.510 0.039 0.000 1.174 119 N CA 0.747 53.831 53.050 0.055 0.000 1.096 119 N CB -1.007 37.532 38.487 0.086 0.000 1.403 119 N HN 1.216 nan 8.380 nan 0.000 0.522 120 G N 1.102 109.920 108.800 0.029 0.000 2.198 120 G HA2 -0.274 3.687 3.960 0.002 0.000 0.260 120 G HA3 -0.274 3.687 3.960 0.002 0.000 0.260 120 G C -0.130 174.782 174.900 0.019 0.000 1.025 120 G CA 0.182 45.294 45.100 0.021 0.000 0.769 120 G HN 0.588 nan 8.290 nan 0.000 0.507 121 E N 0.036 120.249 120.200 0.022 0.000 2.314 121 E HA 0.628 4.980 4.350 0.002 0.000 0.262 121 E C 0.721 177.331 176.600 0.017 0.000 1.093 121 E CA 0.191 56.603 56.400 0.020 0.000 0.908 121 E CB 1.062 30.777 29.700 0.025 0.000 1.091 121 E HN 0.455 nan 8.360 nan 0.000 0.425 122 T N -1.922 112.641 114.554 0.016 0.000 2.865 122 T HA 0.557 4.909 4.350 0.002 0.000 0.294 122 T C -0.233 174.482 174.700 0.025 0.000 1.119 122 T CA -0.780 61.329 62.100 0.015 0.000 1.007 122 T CB 1.986 70.856 68.868 0.003 0.000 1.225 122 T HN 0.392 nan 8.240 nan 0.000 0.515 123 T N -0.641 113.932 114.554 0.031 0.000 2.742 123 T HA 0.722 5.073 4.350 0.002 0.000 0.282 123 T C -1.100 173.634 174.700 0.058 0.000 1.025 123 T CA -0.437 61.698 62.100 0.059 0.000 1.020 123 T CB 1.687 70.597 68.868 0.069 0.000 1.317 123 T HN 0.863 nan 8.240 nan 0.000 0.538 124 T N 1.880 116.510 114.554 0.126 0.000 2.876 124 T HA 0.569 4.921 4.350 0.002 0.000 0.289 124 T C -0.766 174.027 174.700 0.155 0.000 1.014 124 T CA -0.724 61.410 62.100 0.056 0.000 0.986 124 T CB 1.607 70.457 68.868 -0.029 0.000 1.021 124 T HN 0.733 nan 8.240 nan 0.000 0.458 125 Q N 0.664 120.444 119.800 -0.034 0.000 2.252 125 Q HA 0.780 5.121 4.340 0.002 0.000 0.256 125 Q C 0.497 176.438 176.000 -0.099 0.000 1.020 125 Q CA -0.984 54.851 55.803 0.054 0.000 0.913 125 Q CB 1.476 30.227 28.738 0.021 0.000 1.286 125 Q HN 0.864 nan 8.270 nan 0.000 0.480 126 G N -0.368 108.513 108.800 0.135 0.000 2.370 126 G HA2 -0.158 3.803 3.960 0.002 0.000 0.174 126 G HA3 -0.158 3.803 3.960 0.002 0.000 0.174 126 G C 0.392 175.539 174.900 0.412 0.000 1.002 126 G CA 0.015 45.196 45.100 0.135 0.000 0.730 126 G HN 0.486 nan 8.290 nan 0.000 0.497 127 L N 0.755 122.235 121.223 0.429 0.000 2.313 127 L HA 0.170 4.511 4.340 0.002 0.000 0.214 127 L C 0.443 177.419 176.870 0.178 0.000 1.119 127 L CA 0.359 55.374 54.840 0.292 0.000 0.809 127 L CB -0.273 41.899 42.059 0.188 0.000 0.933 127 L HN 0.069 nan 8.230 nan 0.000 0.449 128 D N 1.273 121.759 120.400 0.143 0.000 2.412 128 D HA 0.210 4.852 4.640 0.002 0.000 0.257 128 D C 1.254 177.603 176.300 0.083 0.000 1.217 128 D CA 1.083 55.139 54.000 0.093 0.000 0.897 128 D CB 0.845 41.686 40.800 0.069 0.000 1.132 128 D HN 0.281 nan 8.370 nan 0.000 0.493 129 G N 2.096 110.935 108.800 0.066 0.000 2.166 129 G HA2 -0.352 3.609 3.960 0.002 0.000 0.260 129 G HA3 -0.352 3.609 3.960 0.002 0.000 0.260 129 G C 1.027 175.969 174.900 0.070 0.000 0.986 129 G CA 0.513 45.643 45.100 0.050 0.000 0.683 129 G HN 0.514 nan 8.290 nan 0.000 0.527 130 L N 1.140 122.430 121.223 0.111 0.000 2.079 130 L HA 0.076 4.418 4.340 0.002 0.000 0.210 130 L C 2.709 179.650 176.870 0.119 0.000 1.081 130 L CA 3.070 58.004 54.840 0.157 0.000 0.752 130 L CB -0.813 41.375 42.059 0.215 0.000 0.896 130 L HN 0.392 nan 8.230 nan 0.000 0.433 131 S N -0.809 114.937 115.700 0.077 0.000 2.348 131 S HA -0.216 4.255 4.470 0.002 0.000 0.221 131 S C 1.856 176.480 174.600 0.040 0.000 1.033 131 S CA 1.571 59.803 58.200 0.054 0.000 1.010 131 S CB -0.207 63.015 63.200 0.037 0.000 0.891 131 S HN 0.597 nan 8.310 nan 0.000 0.442 132 E N 0.982 121.194 120.200 0.021 0.000 2.077 132 E HA -0.055 4.296 4.350 0.002 0.000 0.193 132 E C 2.355 178.930 176.600 -0.041 0.000 0.989 132 E CA 1.089 57.484 56.400 -0.008 0.000 0.800 132 E CB -0.218 29.471 29.700 -0.017 0.000 0.746 132 E HN 0.454 nan 8.360 nan 0.000 0.452 133 R N -0.236 120.239 120.500 -0.041 0.000 2.083 133 R HA -0.131 4.211 4.340 0.002 0.000 0.237 133 R C 2.446 178.683 176.300 -0.106 0.000 1.137 133 R CA 1.526 57.528 56.100 -0.163 0.000 0.951 133 R CB -0.794 29.499 30.300 -0.011 0.000 0.851 133 R HN 0.263 nan 8.270 nan 0.000 0.434 134 C N 0.073 119.452 119.300 0.131 0.000 2.413 134 C HA -0.115 4.346 4.460 0.002 0.000 0.276 134 C C 2.964 178.031 174.990 0.129 0.000 1.248 134 C CA 0.835 59.985 59.018 0.220 0.000 1.742 134 C CB -1.015 26.819 27.740 0.158 0.000 2.017 134 C HN 0.623 nan 8.230 nan 0.000 0.481 135 A N -0.301 122.552 122.820 0.055 0.000 1.908 135 A HA -0.261 4.060 4.320 0.002 0.000 0.218 135 A C 2.049 179.647 177.584 0.023 0.000 1.181 135 A CA 2.237 54.295 52.037 0.035 0.000 0.627 135 A CB -0.645 18.363 19.000 0.014 0.000 0.818 135 A HN 0.615 nan 8.150 nan 0.000 0.445 136 Q N -1.393 118.387 119.800 -0.034 0.000 2.083 136 Q HA -0.132 4.209 4.340 0.002 0.000 0.198 136 Q C 1.718 177.737 176.000 0.032 0.000 0.969 136 Q CA 1.799 57.571 55.803 -0.051 0.000 0.838 136 Q CB -0.537 28.107 28.738 -0.157 0.000 0.900 136 Q HN 0.678 nan 8.270 nan 0.000 0.436 137 Y N 0.373 120.719 120.300 0.077 0.000 2.207 137 Y HA -0.162 4.389 4.550 0.002 0.000 0.287 137 Y C 2.199 178.101 175.900 0.003 0.000 1.156 137 Y CA 1.546 59.669 58.100 0.040 0.000 1.182 137 Y CB -0.538 37.938 38.460 0.027 0.000 0.979 137 Y HN 0.118 nan 8.280 nan 0.000 0.521 138 K N 0.977 121.482 120.400 0.176 0.000 2.026 138 K HA -0.161 4.160 4.320 0.002 0.000 0.208 138 K C 1.779 178.422 176.600 0.071 0.000 1.048 138 K CA 1.726 58.072 56.287 0.099 0.000 0.929 138 K CB -0.209 32.339 32.500 0.080 0.000 0.713 138 K HN 0.165 nan 8.250 nan 0.000 0.439 139 K N 0.179 120.619 120.400 0.067 0.000 2.209 139 K HA -0.097 4.224 4.320 0.002 0.000 0.204 139 K C 0.515 177.148 176.600 0.055 0.000 1.048 139 K CA 1.286 57.603 56.287 0.051 0.000 0.940 139 K CB 0.012 32.537 32.500 0.041 0.000 0.729 139 K HN 0.227 nan 8.250 nan 0.000 0.451 140 D N -0.533 119.913 120.400 0.077 0.000 2.336 140 D HA 0.083 4.724 4.640 0.002 0.000 0.228 140 D C 0.892 177.187 176.300 -0.007 0.000 1.120 140 D CA 0.427 54.461 54.000 0.057 0.000 0.839 140 D CB 0.858 41.728 40.800 0.117 0.000 0.932 140 D HN 0.389 nan 8.370 nan 0.000 0.509 141 G N 0.274 109.078 108.800 0.006 0.000 2.195 141 G HA2 -0.179 3.782 3.960 0.002 0.000 0.224 141 G HA3 -0.179 3.782 3.960 0.002 0.000 0.224 141 G C 0.525 175.408 174.900 -0.028 0.000 0.990 141 G CA -0.030 45.061 45.100 -0.015 0.000 0.639 141 G HN 0.567 nan 8.290 nan 0.000 0.514 142 A N 0.155 122.956 122.820 -0.032 0.000 2.331 142 A HA 0.655 4.976 4.320 0.002 0.000 0.283 142 A C 0.721 178.298 177.584 -0.012 0.000 1.142 142 A CA 0.477 52.465 52.037 -0.082 0.000 0.812 142 A CB 0.537 19.451 19.000 -0.143 0.000 1.074 142 A HN 0.123 nan 8.150 nan 0.000 0.497 143 D N 0.368 120.776 120.400 0.013 0.000 2.479 143 D HA 0.208 4.849 4.640 0.002 0.000 0.216 143 D C -0.318 176.109 176.300 0.212 0.000 1.110 143 D CA 0.858 54.929 54.000 0.118 0.000 0.841 143 D CB 0.429 41.323 40.800 0.157 0.000 1.040 143 D HN 0.562 nan 8.370 nan 0.000 0.505 144 F N 0.052 120.004 119.950 0.004 0.000 2.664 144 F HA 0.794 5.322 4.527 0.002 0.000 0.317 144 F C -1.392 174.421 175.800 0.022 0.000 1.108 144 F CA -1.477 56.530 58.000 0.012 0.000 0.957 144 F CB 1.215 40.217 39.000 0.002 0.000 1.365 144 F HN -0.188 nan 8.300 nan 0.000 0.475 145 A N 1.498 124.432 122.820 0.191 0.000 2.530 145 A HA 0.834 5.155 4.320 0.002 0.000 0.288 145 A C -1.657 176.129 177.584 0.336 0.000 1.172 145 A CA -0.969 51.141 52.037 0.123 0.000 0.733 145 A CB 2.157 21.288 19.000 0.218 0.000 1.320 145 A HN 0.869 nan 8.150 nan 0.000 0.419 146 K N 0.371 120.927 120.400 0.260 0.000 2.464 146 K HA 0.440 4.762 4.320 0.002 0.000 0.253 146 K C -2.283 174.377 176.600 0.101 0.000 0.933 146 K CA -0.429 55.996 56.287 0.230 0.000 0.801 146 K CB 2.056 34.643 32.500 0.145 0.000 1.271 146 K HN 0.762 nan 8.250 nan 0.000 0.430 147 W N 5.235 126.337 121.300 -0.330 0.000 3.042 147 W HA 0.369 5.030 4.660 0.002 0.000 0.337 147 W C -1.739 174.586 176.519 -0.323 0.000 1.086 147 W CA -0.575 56.437 57.345 -0.555 0.000 1.236 147 W CB 1.327 29.888 29.460 -1.497 0.000 1.381 147 W HN 0.655 nan 8.180 nan 0.000 0.472 148 R N 5.302 125.669 120.500 -0.222 0.000 2.343 148 R HA 0.611 4.952 4.340 0.002 0.000 0.320 148 R C -1.206 175.055 176.300 -0.066 0.000 0.956 148 R CA -0.064 55.990 56.100 -0.078 0.000 0.836 148 R CB 0.861 31.103 30.300 -0.096 0.000 1.151 148 R HN 0.442 nan 8.270 nan 0.000 0.450 149 C N 3.850 123.197 119.300 0.077 0.000 2.366 149 C HA 0.608 5.069 4.460 0.002 0.000 0.345 149 C C -0.369 174.638 174.990 0.027 0.000 1.209 149 C CA -0.522 58.544 59.018 0.081 0.000 2.050 149 C CB 1.468 29.286 27.740 0.130 0.000 2.359 149 C HN 0.558 nan 8.230 nan 0.000 0.527 150 V N 4.443 124.365 119.914 0.014 0.000 2.487 150 V HA 0.581 4.702 4.120 0.002 0.000 0.298 150 V C -0.389 175.711 176.094 0.010 0.000 1.028 150 V CA -0.305 61.998 62.300 0.005 0.000 0.860 150 V CB 1.440 33.257 31.823 -0.009 0.000 0.991 150 V HN 0.688 nan 8.190 nan 0.000 0.427 151 L N 4.055 125.283 121.223 0.009 0.000 2.354 151 L HA 0.716 5.057 4.340 0.002 0.000 0.264 151 L C -0.480 176.391 176.870 0.002 0.000 1.008 151 L CA -0.668 54.176 54.840 0.007 0.000 0.819 151 L CB 2.416 44.477 42.059 0.004 0.000 1.339 151 L HN 0.577 nan 8.230 nan 0.000 0.420 152 K N 2.131 122.530 120.400 -0.002 0.000 2.422 152 K HA 0.591 4.913 4.320 0.002 0.000 0.251 152 K C -1.381 175.198 176.600 -0.035 0.000 0.933 152 K CA -0.597 55.685 56.287 -0.009 0.000 0.798 152 K CB 1.961 34.465 32.500 0.007 0.000 1.238 152 K HN 0.513 nan 8.250 nan 0.000 0.428 153 I N 3.419 123.935 120.570 -0.089 0.000 2.352 153 I HA 0.372 4.543 4.170 0.002 0.000 0.290 153 I C 0.578 176.650 176.117 -0.075 0.000 1.036 153 I CA -0.021 61.183 61.300 -0.160 0.000 1.336 153 I CB 1.328 39.029 38.000 -0.497 0.000 1.407 153 I HN 0.857 nan 8.210 nan 0.000 0.497 154 G N 4.171 112.942 108.800 -0.048 0.000 2.731 154 G HA2 0.223 4.184 3.960 0.002 0.000 0.309 154 G HA3 0.223 4.184 3.960 0.002 0.000 0.309 154 G C 0.189 175.041 174.900 -0.079 0.000 1.273 154 G CA -0.221 44.858 45.100 -0.035 0.000 0.798 154 G HN 0.381 nan 8.290 nan 0.000 0.509 155 E N 0.121 120.226 120.200 -0.159 0.000 2.048 155 E HA -0.137 4.215 4.350 0.002 0.000 0.202 155 E C 1.091 177.443 176.600 -0.414 0.000 1.021 155 E CA 1.787 57.971 56.400 -0.360 0.000 0.825 155 E CB -0.262 29.087 29.700 -0.586 0.000 0.756 155 E HN 0.639 nan 8.360 nan 0.000 0.454 156 H N -1.059 118.021 119.070 0.018 0.000 2.510 156 H HA 0.259 4.816 4.556 0.002 0.000 0.266 156 H C -0.355 174.984 175.328 0.018 0.000 1.146 156 H CA 0.055 56.114 56.048 0.019 0.000 0.993 156 H CB 0.496 30.268 29.762 0.017 0.000 1.727 156 H HN 0.013 nan 8.280 nan 0.000 0.590 157 T N -2.210 112.383 114.554 0.066 0.000 2.906 157 T HA 0.440 4.791 4.350 0.002 0.000 0.295 157 T C -3.119 171.593 174.700 0.020 0.000 1.061 157 T CA -2.699 59.428 62.100 0.046 0.000 1.000 157 T CB 2.761 71.646 68.868 0.029 0.000 1.103 157 T HN -0.204 nan 8.240 nan 0.000 0.486 158 P HA 0.275 nan 4.420 nan 0.000 0.276 158 P C 0.012 177.339 177.300 0.044 0.000 1.230 158 P CA -0.321 62.795 63.100 0.027 0.000 0.776 158 P CB 0.616 32.324 31.700 0.013 0.000 0.888 159 S N 1.949 117.677 115.700 0.047 0.000 2.645 159 S HA 0.445 4.916 4.470 0.002 0.000 0.266 159 S C 1.482 176.104 174.600 0.036 0.000 1.258 159 S CA -0.040 58.190 58.200 0.050 0.000 0.990 159 S CB 0.608 63.837 63.200 0.048 0.000 0.967 159 S HN 0.426 nan 8.310 nan 0.000 0.556 160 A N 0.623 123.463 122.820 0.033 0.000 1.908 160 A HA -0.070 4.251 4.320 0.002 0.000 0.218 160 A C 2.058 179.654 177.584 0.020 0.000 1.181 160 A CA 1.757 53.809 52.037 0.025 0.000 0.627 160 A CB -1.154 17.860 19.000 0.024 0.000 0.818 160 A HN 0.955 nan 8.150 nan 0.000 0.445 161 L N -0.175 121.061 121.223 0.021 0.000 1.989 161 L HA -0.090 4.252 4.340 0.002 0.000 0.211 161 L C 2.662 179.544 176.870 0.020 0.000 1.071 161 L CA 2.474 57.325 54.840 0.019 0.000 0.749 161 L CB -0.954 41.117 42.059 0.020 0.000 0.890 161 L HN 0.340 nan 8.230 nan 0.000 0.431 162 A N -0.219 122.614 122.820 0.022 0.000 1.908 162 A HA -0.199 4.122 4.320 0.002 0.000 0.218 162 A C 2.290 179.883 177.584 0.016 0.000 1.181 162 A CA 2.235 54.285 52.037 0.022 0.000 0.627 162 A CB -0.951 18.062 19.000 0.023 0.000 0.818 162 A HN 0.561 nan 8.150 nan 0.000 0.445 163 I N -0.970 119.608 120.570 0.012 0.000 2.142 163 I HA -0.269 3.902 4.170 0.002 0.000 0.240 163 I C 2.775 178.892 176.117 -0.001 0.000 1.078 163 I CA 1.698 63.000 61.300 0.003 0.000 1.343 163 I CB -0.348 37.652 38.000 0.000 0.000 1.046 163 I HN 0.409 nan 8.210 nan 0.000 0.405 164 M N 0.928 120.531 119.600 0.005 0.000 2.086 164 M HA -0.233 4.248 4.480 0.002 0.000 0.261 164 M C 2.205 178.508 176.300 0.005 0.000 1.067 164 M CA 2.115 57.418 55.300 0.005 0.000 1.116 164 M CB -0.683 31.924 32.600 0.011 0.000 1.348 164 M HN 0.168 nan 8.290 nan 0.000 0.407 165 E N 0.846 121.053 120.200 0.012 0.000 2.047 165 E HA -0.161 4.190 4.350 0.002 0.000 0.191 165 E C 1.647 178.254 176.600 0.013 0.000 0.987 165 E CA 1.917 58.328 56.400 0.017 0.000 0.799 165 E CB -0.538 29.178 29.700 0.027 0.000 0.752 165 E HN 0.561 nan 8.360 nan 0.000 0.449 166 N N 0.161 118.870 118.700 0.016 0.000 2.120 166 N HA -0.132 4.609 4.740 0.002 0.000 0.188 166 N C 1.709 177.204 175.510 -0.026 0.000 1.024 166 N CA 1.460 54.524 53.050 0.022 0.000 0.852 166 N CB -0.307 38.197 38.487 0.029 0.000 1.003 166 N HN 0.324 nan 8.380 nan 0.000 0.424 167 A N 1.326 124.119 122.820 -0.044 0.000 1.902 167 A HA -0.185 4.136 4.320 0.002 0.000 0.217 167 A C 2.118 179.629 177.584 -0.122 0.000 1.181 167 A CA 1.703 53.688 52.037 -0.087 0.000 0.623 167 A CB -0.783 18.175 19.000 -0.069 0.000 0.818 167 A HN 0.341 nan 8.150 nan 0.000 0.443 168 N N -0.480 118.170 118.700 -0.084 0.000 2.084 168 N HA -0.126 4.615 4.740 0.002 0.000 0.190 168 N C 1.535 176.908 175.510 -0.228 0.000 1.030 168 N CA 1.557 54.540 53.050 -0.112 0.000 0.849 168 N CB -0.295 38.189 38.487 -0.005 0.000 1.012 168 N HN 0.140 nan 8.380 nan 0.000 0.423 169 V N 0.355 120.176 119.914 -0.154 0.000 2.515 169 V HA -0.090 4.031 4.120 0.002 0.000 0.250 169 V C 1.989 177.815 176.094 -0.447 0.000 1.058 169 V CA 1.213 63.384 62.300 -0.214 0.000 1.064 169 V CB -0.353 31.459 31.823 -0.018 0.000 0.675 169 V HN 0.357 nan 8.190 nan 0.000 0.461 170 L N -0.135 120.868 121.223 -0.367 0.000 2.093 170 L HA -0.097 4.244 4.340 0.002 0.000 0.208 170 L C 2.721 179.408 176.870 -0.304 0.000 1.085 170 L CA 1.586 56.194 54.840 -0.386 0.000 0.755 170 L CB -0.729 41.199 42.059 -0.218 0.000 0.904 170 L HN 0.412 nan 8.230 nan 0.000 0.435 171 A N -0.429 122.161 122.820 -0.383 0.000 1.898 171 A HA -0.166 4.155 4.320 0.002 0.000 0.216 171 A C 2.371 179.631 177.584 -0.540 0.000 1.181 171 A CA 1.144 52.894 52.037 -0.478 0.000 0.620 171 A CB -0.347 18.236 19.000 -0.694 0.000 0.819 171 A HN 0.213 nan 8.150 nan 0.000 0.442 172 R N -1.305 118.847 120.500 -0.579 0.000 2.073 172 R HA -0.160 4.182 4.340 0.002 0.000 0.234 172 R C 2.108 178.242 176.300 -0.277 0.000 1.134 172 R CA 1.839 57.726 56.100 -0.356 0.000 0.952 172 R CB -1.240 28.911 30.300 -0.248 0.000 0.850 172 R HN 0.786 nan 8.270 nan 0.000 0.433 173 Y N 1.070 121.043 120.300 -0.545 0.000 2.128 173 Y HA -0.212 4.339 4.550 0.002 0.000 0.284 173 Y C 2.185 177.921 175.900 -0.274 0.000 1.154 173 Y CA 1.630 59.406 58.100 -0.539 0.000 1.149 173 Y CB -0.603 37.184 38.460 -1.121 0.000 0.976 173 Y HN 0.052 nan 8.280 nan 0.000 0.505 174 A N -0.318 122.109 122.820 -0.655 0.000 1.908 174 A HA -0.216 4.106 4.320 0.002 0.000 0.218 174 A C 2.535 179.921 177.584 -0.330 0.000 1.181 174 A CA 2.068 53.747 52.037 -0.596 0.000 0.627 174 A CB -1.526 17.296 19.000 -0.297 0.000 0.818 174 A HN 0.584 nan 8.150 nan 0.000 0.445 175 S N -0.380 115.191 115.700 -0.215 0.000 2.348 175 S HA -0.141 4.330 4.470 0.002 0.000 0.221 175 S C 1.920 176.472 174.600 -0.080 0.000 1.033 175 S CA 1.551 59.700 58.200 -0.086 0.000 1.010 175 S CB -0.515 62.676 63.200 -0.014 0.000 0.891 175 S HN 0.488 nan 8.310 nan 0.000 0.442 176 I N 0.885 121.392 120.570 -0.105 0.000 2.226 176 I HA -0.220 3.951 4.170 0.002 0.000 0.245 176 I C 2.597 178.676 176.117 -0.064 0.000 1.100 176 I CA 0.909 62.175 61.300 -0.055 0.000 1.374 176 I CB -0.585 37.401 38.000 -0.023 0.000 1.057 176 I HN 0.426 nan 8.210 nan 0.000 0.413 177 C N 0.467 119.673 119.300 -0.156 0.000 2.413 177 C HA -0.203 4.258 4.460 0.002 0.000 0.277 177 C C 2.837 177.793 174.990 -0.058 0.000 1.228 177 C CA 1.009 59.951 59.018 -0.126 0.000 1.731 177 C CB -1.132 26.432 27.740 -0.293 0.000 2.042 177 C HN 0.522 nan 8.230 nan 0.000 0.468 178 Q N -0.292 119.469 119.800 -0.066 0.000 2.291 178 Q HA -0.176 4.166 4.340 0.002 0.000 0.206 178 Q C 2.145 178.148 176.000 0.005 0.000 0.976 178 Q CA 0.917 56.717 55.803 -0.005 0.000 0.875 178 Q CB -0.233 28.518 28.738 0.021 0.000 0.927 178 Q HN 0.673 nan 8.270 nan 0.000 0.450 179 Q N 0.085 119.884 119.800 -0.002 0.000 2.436 179 Q HA 0.005 4.346 4.340 0.002 0.000 0.209 179 Q C 0.618 176.625 176.000 0.012 0.000 0.965 179 Q CA 0.691 56.498 55.803 0.006 0.000 0.910 179 Q CB 0.254 28.996 28.738 0.008 0.000 0.980 179 Q HN 0.392 nan 8.270 nan 0.000 0.491 180 N N -0.675 118.035 118.700 0.018 0.000 2.282 180 N HA 0.118 4.859 4.740 0.002 0.000 0.240 180 N C 0.319 175.853 175.510 0.039 0.000 1.182 180 N CA 0.548 53.617 53.050 0.031 0.000 0.874 180 N CB 1.420 39.933 38.487 0.044 0.000 1.126 180 N HN 0.231 nan 8.380 nan 0.000 0.516 181 G N 1.384 110.205 108.800 0.034 0.000 2.168 181 G HA2 -0.278 3.683 3.960 0.002 0.000 0.257 181 G HA3 -0.278 3.683 3.960 0.002 0.000 0.257 181 G C 0.016 174.953 174.900 0.062 0.000 0.997 181 G CA 0.122 45.249 45.100 0.045 0.000 0.708 181 G HN 0.368 nan 8.290 nan 0.000 0.520 182 I N 0.432 121.037 120.570 0.058 0.000 2.378 182 I HA 0.366 4.537 4.170 0.002 0.000 0.291 182 I C 0.578 176.737 176.117 0.070 0.000 0.992 182 I CA -1.164 60.181 61.300 0.075 0.000 1.154 182 I CB 1.998 40.040 38.000 0.070 0.000 1.315 182 I HN -0.143 nan 8.210 nan 0.000 0.448 183 V N 8.897 128.885 119.914 0.123 0.000 2.455 183 V HA 0.190 4.311 4.120 0.002 0.000 0.273 183 V C -1.934 174.231 176.094 0.119 0.000 1.045 183 V CA -1.209 61.154 62.300 0.105 0.000 0.976 183 V CB 0.814 32.700 31.823 0.106 0.000 0.993 183 V HN 0.564 nan 8.190 nan 0.000 0.475 184 P HA 0.394 nan 4.420 nan 0.000 0.292 184 P C -0.697 176.691 177.300 0.148 0.000 1.287 184 P CA -0.351 62.752 63.100 0.005 0.000 0.800 184 P CB 1.346 32.804 31.700 -0.403 0.000 0.945 185 I N 3.723 124.481 120.570 0.313 0.000 2.315 185 I HA 0.168 4.340 4.170 0.002 0.000 0.291 185 I C 0.291 176.570 176.117 0.270 0.000 1.006 185 I CA -0.958 60.468 61.300 0.210 0.000 1.265 185 I CB 1.599 39.720 38.000 0.203 0.000 1.387 185 I HN 0.021 nan 8.210 nan 0.000 0.475 186 V N 6.733 126.735 119.914 0.148 0.000 2.368 186 V HA 0.135 4.256 4.120 0.002 0.000 0.266 186 V C 0.366 176.482 176.094 0.036 0.000 1.045 186 V CA -0.349 62.014 62.300 0.106 0.000 0.899 186 V CB 0.913 32.726 31.823 -0.016 0.000 1.006 186 V HN 0.717 nan 8.190 nan 0.000 0.470 187 E N 8.410 128.643 120.200 0.055 0.000 2.173 187 E HA 0.350 4.702 4.350 0.002 0.000 0.249 187 E C -2.579 174.044 176.600 0.039 0.000 0.923 187 E CA -1.941 54.483 56.400 0.040 0.000 0.754 187 E CB 1.647 31.378 29.700 0.051 0.000 1.177 187 E HN 0.453 nan 8.360 nan 0.000 0.430 188 P HA 0.181 nan 4.420 nan 0.000 0.220 188 P C -0.881 176.430 177.300 0.018 0.000 1.828 188 P CA -0.348 62.757 63.100 0.010 0.000 1.159 188 P CB 0.307 31.992 31.700 -0.025 0.000 1.758 189 E N 3.679 123.896 120.200 0.027 0.000 2.257 189 E HA 0.208 4.559 4.350 0.002 0.000 0.278 189 E C -0.666 175.950 176.600 0.027 0.000 1.049 189 E CA -0.520 55.900 56.400 0.034 0.000 0.876 189 E CB 0.389 30.109 29.700 0.033 0.000 1.035 189 E HN 0.360 nan 8.360 nan 0.000 0.419 190 I N 6.512 127.102 120.570 0.033 0.000 2.297 190 I HA 0.143 4.314 4.170 0.002 0.000 0.291 190 I C 0.175 176.315 176.117 0.038 0.000 1.033 190 I CA -0.583 60.731 61.300 0.024 0.000 1.253 190 I CB 0.706 38.717 38.000 0.018 0.000 1.396 190 I HN 0.498 nan 8.210 nan 0.000 0.476 191 L N 8.542 129.784 121.223 0.033 0.000 2.499 191 L HA 0.083 4.424 4.340 0.002 0.000 0.281 191 L C -1.030 175.900 176.870 0.099 0.000 1.234 191 L CA -0.834 54.035 54.840 0.047 0.000 0.839 191 L CB 0.166 42.246 42.059 0.034 0.000 1.104 191 L HN 0.471 nan 8.230 nan 0.000 0.500 192 P HA 0.036 nan 4.420 nan 0.000 0.251 192 P C -0.315 177.124 177.300 0.231 0.000 1.223 192 P CA -0.080 63.128 63.100 0.181 0.000 0.796 192 P CB 0.139 31.897 31.700 0.096 0.000 1.068 193 D N 1.081 121.584 120.400 0.170 0.000 2.571 193 D HA 0.328 4.969 4.640 0.002 0.000 0.231 193 D C 1.351 177.797 176.300 0.245 0.000 1.133 193 D CA 2.062 56.161 54.000 0.164 0.000 0.862 193 D CB -0.138 40.718 40.800 0.094 0.000 1.179 193 D HN 0.289 nan 8.370 nan 0.000 0.474 194 G N 1.950 110.854 108.800 0.174 0.000 2.462 194 G HA2 0.008 3.969 3.960 0.002 0.000 0.685 194 G HA3 0.008 3.969 3.960 0.002 0.000 0.685 194 G C -0.500 174.413 174.900 0.022 0.000 1.295 194 G CA -0.176 45.021 45.100 0.162 0.000 0.941 194 G HN 0.556 nan 8.290 nan 0.000 0.554 195 D N -0.801 119.617 120.400 0.029 0.000 2.463 195 D HA 0.107 4.749 4.640 0.002 0.000 0.224 195 D C 0.961 177.230 176.300 -0.051 0.000 1.174 195 D CA 0.182 54.151 54.000 -0.052 0.000 0.829 195 D CB -0.678 40.114 40.800 -0.014 0.000 0.993 195 D HN 0.872 nan 8.370 nan 0.000 0.497 196 H N 0.237 119.327 119.070 0.034 0.000 2.771 196 H HA 0.282 4.839 4.556 0.002 0.000 0.364 196 H C -0.039 175.320 175.328 0.051 0.000 1.133 196 H CA -0.155 55.914 56.048 0.035 0.000 1.423 196 H CB 0.633 30.414 29.762 0.032 0.000 1.425 196 H HN 0.065 nan 8.280 nan 0.000 0.606 197 D N 1.345 121.821 120.400 0.127 0.000 2.506 197 D HA -0.003 4.638 4.640 0.002 0.000 0.272 197 D C 1.388 177.708 176.300 0.033 0.000 1.214 197 D CA -0.877 53.187 54.000 0.105 0.000 1.067 197 D CB 0.791 41.705 40.800 0.190 0.000 1.117 197 D HN 0.417 nan 8.370 nan 0.000 0.578 198 L N -0.062 121.036 121.223 -0.208 0.000 2.012 198 L HA -0.157 4.184 4.340 0.002 0.000 0.210 198 L C 2.233 179.058 176.870 -0.074 0.000 1.073 198 L CA 2.165 56.799 54.840 -0.343 0.000 0.748 198 L CB -0.962 40.539 42.059 -0.929 0.000 0.891 198 L HN 0.662 nan 8.230 nan 0.000 0.431 199 K N -1.195 119.194 120.400 -0.019 0.000 2.147 199 K HA -0.229 4.092 4.320 0.002 0.000 0.205 199 K C 2.231 178.889 176.600 0.098 0.000 1.049 199 K CA 1.402 57.714 56.287 0.042 0.000 0.936 199 K CB -0.436 32.075 32.500 0.019 0.000 0.722 199 K HN 0.147 nan 8.250 nan 0.000 0.446 200 R N 1.488 122.048 120.500 0.101 0.000 2.075 200 R HA -0.071 4.271 4.340 0.002 0.000 0.232 200 R C 2.307 178.695 176.300 0.147 0.000 1.126 200 R CA 1.610 57.783 56.100 0.122 0.000 0.963 200 R CB -1.080 29.295 30.300 0.125 0.000 0.858 200 R HN 0.445 nan 8.270 nan 0.000 0.435 201 C N 0.276 119.671 119.300 0.158 0.000 2.446 201 C HA -0.028 4.433 4.460 0.002 0.000 0.277 201 C C 2.638 177.691 174.990 0.104 0.000 1.275 201 C CA 1.219 60.309 59.018 0.119 0.000 1.727 201 C CB -0.884 26.960 27.740 0.174 0.000 2.010 201 C HN 0.674 nan 8.230 nan 0.000 0.486 202 Q N -1.411 118.460 119.800 0.118 0.000 2.124 202 Q HA -0.239 4.103 4.340 0.002 0.000 0.202 202 Q C 2.050 178.129 176.000 0.131 0.000 0.977 202 Q CA 2.090 57.966 55.803 0.122 0.000 0.850 202 Q CB -0.460 28.365 28.738 0.146 0.000 0.901 202 Q HN 0.879 nan 8.270 nan 0.000 0.429 203 Y N 0.180 120.506 120.300 0.043 0.000 2.114 203 Y HA -0.224 4.327 4.550 0.002 0.000 0.284 203 Y C 2.016 177.932 175.900 0.027 0.000 1.143 203 Y CA 1.653 59.775 58.100 0.037 0.000 1.135 203 Y CB -0.326 38.151 38.460 0.029 0.000 0.980 203 Y HN -0.076 nan 8.280 nan 0.000 0.499 204 V N -0.384 119.588 119.914 0.096 0.000 2.343 204 V HA -0.325 3.796 4.120 0.002 0.000 0.247 204 V C 2.260 178.320 176.094 -0.057 0.000 1.051 204 V CA 2.421 64.716 62.300 -0.008 0.000 1.036 204 V CB -1.117 30.723 31.823 0.028 0.000 0.654 204 V HN 0.494 nan 8.190 nan 0.000 0.451 205 T N -0.438 114.109 114.554 -0.012 0.000 2.746 205 T HA -0.209 4.142 4.350 0.002 0.000 0.267 205 T C 1.808 176.494 174.700 -0.024 0.000 1.039 205 T CA 1.703 63.803 62.100 0.000 0.000 1.142 205 T CB -0.226 68.666 68.868 0.041 0.000 0.866 205 T HN 0.599 nan 8.240 nan 0.000 0.444 206 E N 0.498 120.665 120.200 -0.055 0.000 2.077 206 E HA -0.111 4.240 4.350 0.002 0.000 0.193 206 E C 2.387 178.921 176.600 -0.109 0.000 0.989 206 E CA 0.734 57.094 56.400 -0.066 0.000 0.800 206 E CB 0.054 29.707 29.700 -0.078 0.000 0.746 206 E HN 0.199 nan 8.360 nan 0.000 0.452 207 K N 0.446 120.720 120.400 -0.209 0.000 2.057 207 K HA -0.060 4.261 4.320 0.002 0.000 0.206 207 K C 2.199 178.748 176.600 -0.085 0.000 1.050 207 K CA 0.606 56.782 56.287 -0.184 0.000 0.935 207 K CB -0.567 31.769 32.500 -0.274 0.000 0.715 207 K HN 0.053 nan 8.250 nan 0.000 0.439 208 V N 1.910 121.785 119.914 -0.066 0.000 2.307 208 V HA -0.184 3.937 4.120 0.002 0.000 0.245 208 V C 2.413 178.493 176.094 -0.023 0.000 1.045 208 V CA 1.380 63.658 62.300 -0.037 0.000 1.024 208 V CB -0.414 31.393 31.823 -0.027 0.000 0.651 208 V HN 0.179 nan 8.190 nan 0.000 0.449 209 L N -0.024 121.201 121.223 0.003 0.000 2.141 209 L HA -0.122 4.219 4.340 0.002 0.000 0.209 209 L C 2.695 179.641 176.870 0.127 0.000 1.094 209 L CA 1.362 56.240 54.840 0.063 0.000 0.763 209 L CB -0.801 41.323 42.059 0.107 0.000 0.908 209 L HN 0.373 nan 8.230 nan 0.000 0.437 210 A N 0.213 123.076 122.820 0.072 0.000 1.933 210 A HA -0.131 4.190 4.320 0.002 0.000 0.218 210 A C 2.548 180.167 177.584 0.058 0.000 1.175 210 A CA 1.641 53.727 52.037 0.081 0.000 0.628 210 A CB -0.539 18.477 19.000 0.026 0.000 0.814 210 A HN 0.388 nan 8.150 nan 0.000 0.444 211 A N -0.575 122.251 122.820 0.009 0.000 1.898 211 A HA 0.037 4.358 4.320 0.002 0.000 0.216 211 A C 2.222 179.779 177.584 -0.045 0.000 1.181 211 A CA 1.645 53.675 52.037 -0.011 0.000 0.620 211 A CB -0.928 18.059 19.000 -0.022 0.000 0.819 211 A HN 0.353 nan 8.150 nan 0.000 0.442 212 V N -1.343 118.511 119.914 -0.098 0.000 2.287 212 V HA -0.304 3.817 4.120 0.002 0.000 0.248 212 V C 2.395 178.286 176.094 -0.339 0.000 1.053 212 V CA 2.176 64.330 62.300 -0.243 0.000 1.027 212 V CB -1.018 30.592 31.823 -0.355 0.000 0.646 212 V HN 0.668 nan 8.190 nan 0.000 0.447 213 Y N 0.185 120.470 120.300 -0.025 0.000 2.373 213 Y HA -0.138 4.413 4.550 0.002 0.000 0.293 213 Y C 2.393 178.290 175.900 -0.005 0.000 1.129 213 Y CA 1.643 59.733 58.100 -0.017 0.000 1.226 213 Y CB -0.356 38.094 38.460 -0.016 0.000 1.000 213 Y HN 0.179 nan 8.280 nan 0.000 0.549 214 K N 0.667 121.120 120.400 0.088 0.000 2.097 214 K HA -0.067 4.254 4.320 0.002 0.000 0.205 214 K C 2.139 178.758 176.600 0.032 0.000 1.050 214 K CA 1.291 57.613 56.287 0.059 0.000 0.938 214 K CB -0.479 32.045 32.500 0.040 0.000 0.718 214 K HN 0.150 nan 8.250 nan 0.000 0.442 215 A N 0.733 123.558 122.820 0.008 0.000 1.898 215 A HA -0.056 4.265 4.320 0.002 0.000 0.216 215 A C 2.162 179.779 177.584 0.055 0.000 1.181 215 A CA 1.409 53.470 52.037 0.040 0.000 0.620 215 A CB -0.679 18.308 19.000 -0.022 0.000 0.819 215 A HN 0.311 nan 8.150 nan 0.000 0.442 216 L N -0.452 120.751 121.223 -0.033 0.000 2.127 216 L HA -0.169 4.172 4.340 0.002 0.000 0.211 216 L C 2.912 179.811 176.870 0.048 0.000 1.089 216 L CA 1.553 56.381 54.840 -0.021 0.000 0.757 216 L CB -0.443 41.574 42.059 -0.071 0.000 0.899 216 L HN 0.551 nan 8.230 nan 0.000 0.434 217 S N -0.252 115.481 115.700 0.055 0.000 2.357 217 S HA -0.171 4.300 4.470 0.002 0.000 0.221 217 S C 1.593 176.165 174.600 -0.047 0.000 1.031 217 S CA 1.312 59.540 58.200 0.047 0.000 0.982 217 S CB -0.118 63.120 63.200 0.063 0.000 0.853 217 S HN 0.376 nan 8.310 nan 0.000 0.458 218 D N 0.650 121.005 120.400 -0.075 0.000 2.182 218 D HA -0.080 4.561 4.640 0.002 0.000 0.201 218 D C 1.347 177.339 176.300 -0.513 0.000 0.986 218 D CA 1.100 54.963 54.000 -0.228 0.000 0.847 218 D CB -0.474 40.233 40.800 -0.156 0.000 0.942 218 D HN 0.595 nan 8.370 nan 0.000 0.467 219 H N -0.598 118.287 119.070 -0.310 0.000 2.536 219 H HA 0.066 4.623 4.556 0.002 0.000 0.276 219 H C -0.147 175.056 175.328 -0.209 0.000 1.019 219 H CA 0.178 56.052 56.048 -0.289 0.000 1.159 219 H CB -0.092 29.587 29.762 -0.138 0.000 1.373 219 H HN 0.403 nan 8.280 nan 0.000 0.584 220 H N -0.597 118.527 119.070 0.091 0.000 2.770 220 H HA -0.127 4.430 4.556 0.002 0.000 0.309 220 H C -0.140 175.245 175.328 0.094 0.000 1.206 220 H CA -0.073 56.021 56.048 0.078 0.000 1.147 220 H CB -1.535 28.262 29.762 0.058 0.000 1.422 220 H HN 0.222 nan 8.280 nan 0.000 0.420 221 I N 0.995 121.662 120.570 0.161 0.000 2.441 221 I HA -0.022 4.149 4.170 0.002 0.000 0.287 221 I C 0.920 177.148 176.117 0.186 0.000 1.049 221 I CA -0.364 61.017 61.300 0.135 0.000 1.381 221 I CB -0.088 37.947 38.000 0.057 0.000 1.409 221 I HN 0.227 nan 8.210 nan 0.000 0.523 222 Y N 6.787 127.116 120.300 0.049 0.000 2.613 222 Y HA 0.206 4.757 4.550 0.002 0.000 0.354 222 Y C 0.895 176.825 175.900 0.050 0.000 1.063 222 Y CA -0.171 57.958 58.100 0.049 0.000 1.384 222 Y CB 0.377 38.859 38.460 0.036 0.000 1.199 222 Y HN 0.511 nan 8.280 nan 0.000 0.517 223 L N 3.163 124.304 121.223 -0.137 0.000 2.079 223 L HA -0.220 4.121 4.340 0.002 0.000 0.210 223 L C 1.602 178.278 176.870 -0.324 0.000 1.081 223 L CA 1.522 56.274 54.840 -0.147 0.000 0.752 223 L CB -0.194 41.846 42.059 -0.031 0.000 0.896 223 L HN 0.520 nan 8.230 nan 0.000 0.433 224 E N 0.199 119.989 120.200 -0.684 0.000 2.268 224 E HA -0.104 4.248 4.350 0.002 0.000 0.195 224 E C 1.758 178.084 176.600 -0.456 0.000 0.995 224 E CA 0.953 57.010 56.400 -0.573 0.000 0.836 224 E CB -0.199 29.136 29.700 -0.609 0.000 0.763 224 E HN 0.424 nan 8.360 nan 0.000 0.491 225 G N 0.545 109.014 108.800 -0.552 0.000 3.518 225 G HA2 0.121 4.082 3.960 0.002 0.000 0.273 225 G HA3 0.121 4.082 3.960 0.002 0.000 0.273 225 G C 0.036 174.918 174.900 -0.030 0.000 1.199 225 G CA 0.304 45.378 45.100 -0.042 0.000 0.899 225 G HN 0.230 nan 8.290 nan 0.000 0.533 226 T N -2.441 112.056 114.554 -0.095 0.000 2.838 226 T HA 0.766 5.118 4.350 0.002 0.000 0.292 226 T C -0.960 173.686 174.700 -0.090 0.000 1.113 226 T CA -0.858 61.206 62.100 -0.060 0.000 1.008 226 T CB 2.251 71.098 68.868 -0.036 0.000 1.259 226 T HN -0.054 nan 8.240 nan 0.000 0.520 227 L N 0.906 122.084 121.223 -0.075 0.000 2.409 227 L HA 0.666 5.007 4.340 0.002 0.000 0.262 227 L C -1.418 175.398 176.870 -0.090 0.000 0.992 227 L CA -1.280 53.487 54.840 -0.120 0.000 0.817 227 L CB 2.263 44.224 42.059 -0.164 0.000 1.350 227 L HN 0.646 nan 8.230 nan 0.000 0.411 228 L N 2.912 124.050 121.223 -0.142 0.000 2.307 228 L HA 0.452 4.793 4.340 0.002 0.000 0.284 228 L C -0.407 176.350 176.870 -0.187 0.000 1.023 228 L CA -0.032 54.728 54.840 -0.133 0.000 0.810 228 L CB 1.227 43.202 42.059 -0.141 0.000 1.231 228 L HN 0.548 nan 8.230 nan 0.000 0.423 229 K N 7.316 127.648 120.400 -0.113 0.000 2.540 229 K HA 0.536 4.858 4.320 0.002 0.000 0.218 229 K C -2.796 173.778 176.600 -0.043 0.000 1.017 229 K CA -1.511 54.722 56.287 -0.090 0.000 1.029 229 K CB 1.018 33.511 32.500 -0.012 0.000 1.348 229 K HN 0.436 nan 8.250 nan 0.000 0.508 230 P HA 0.211 nan 4.420 nan 0.000 0.292 230 P C -1.237 176.172 177.300 0.181 0.000 1.304 230 P CA -0.755 62.364 63.100 0.033 0.000 0.848 230 P CB 1.016 32.713 31.700 -0.005 0.000 1.260 231 N N 0.229 119.034 118.700 0.174 0.000 2.513 231 N HA 0.199 4.940 4.740 0.002 0.000 0.274 231 N C 0.159 175.828 175.510 0.265 0.000 1.189 231 N CA -0.328 52.840 53.050 0.196 0.000 0.975 231 N CB 0.529 39.086 38.487 0.116 0.000 1.157 231 N HN 0.378 nan 8.380 nan 0.000 0.465 232 M N 0.438 120.141 119.600 0.172 0.000 2.163 232 M HA 0.150 4.631 4.480 0.002 0.000 0.305 232 M C -0.075 176.252 176.300 0.046 0.000 1.166 232 M CA -0.684 54.617 55.300 0.001 0.000 1.132 232 M CB 0.942 33.402 32.600 -0.234 0.000 1.413 232 M HN 0.219 nan 8.290 nan 0.000 0.478 233 V N 1.496 121.426 119.914 0.027 0.000 2.368 233 V HA 0.359 4.480 4.120 0.002 0.000 0.266 233 V C 0.225 176.323 176.094 0.006 0.000 1.045 233 V CA -0.233 62.093 62.300 0.044 0.000 0.899 233 V CB 0.308 32.168 31.823 0.062 0.000 1.006 233 V HN 0.987 nan 8.190 nan 0.000 0.470 234 T N 4.193 118.756 114.554 0.014 0.000 2.883 234 T HA 0.661 5.013 4.350 0.002 0.000 0.296 234 T C -2.989 171.685 174.700 -0.042 0.000 1.117 234 T CA -2.093 59.991 62.100 -0.026 0.000 1.006 234 T CB 2.639 71.512 68.868 0.008 0.000 1.191 234 T HN 0.373 nan 8.240 nan 0.000 0.508 235 P HA 0.302 nan 4.420 nan 0.000 0.273 235 P C 0.609 177.807 177.300 -0.170 0.000 1.250 235 P CA -0.038 62.979 63.100 -0.138 0.000 0.793 235 P CB 0.051 31.735 31.700 -0.026 0.000 1.011 236 G N -0.659 107.840 108.800 -0.501 0.000 2.594 236 G HA2 -0.073 3.888 3.960 0.002 0.000 0.243 236 G HA3 -0.073 3.888 3.960 0.002 0.000 0.243 236 G C 0.905 175.703 174.900 -0.171 0.000 1.229 236 G CA 0.090 44.789 45.100 -0.669 0.000 0.843 236 G HN 0.684 nan 8.290 nan 0.000 0.578 237 H N 0.836 119.828 119.070 -0.130 0.000 2.426 237 H HA -0.058 4.499 4.556 0.002 0.000 0.298 237 H C 2.138 177.435 175.328 -0.051 0.000 1.107 237 H CA 2.292 58.308 56.048 -0.054 0.000 1.298 237 H CB 0.204 29.955 29.762 -0.018 0.000 1.377 237 H HN 0.437 nan 8.280 nan 0.000 0.519 238 A N -0.674 122.044 122.820 -0.171 0.000 2.535 238 A HA 0.218 4.539 4.320 0.002 0.000 0.273 238 A C 0.418 177.926 177.584 -0.127 0.000 1.267 238 A CA 0.076 51.992 52.037 -0.201 0.000 0.940 238 A CB -0.998 17.931 19.000 -0.119 0.000 1.101 238 A HN 0.481 nan 8.150 nan 0.000 0.521 239 C N 2.035 121.264 119.300 -0.119 0.000 2.638 239 C HA 0.282 4.743 4.460 0.002 0.000 0.410 239 C C 2.388 177.354 174.990 -0.041 0.000 1.404 239 C CA 0.880 59.858 59.018 -0.066 0.000 1.651 239 C CB -0.843 26.879 27.740 -0.030 0.000 2.495 239 C HN 0.723 nan 8.230 nan 0.000 0.606 240 T N 2.315 116.847 114.554 -0.037 0.000 2.821 240 T HA -0.147 4.204 4.350 0.002 0.000 0.267 240 T C 0.859 175.523 174.700 -0.061 0.000 1.046 240 T CA 1.042 63.113 62.100 -0.048 0.000 1.139 240 T CB -0.257 68.586 68.868 -0.042 0.000 0.871 240 T HN 0.878 nan 8.240 nan 0.000 0.454 241 Q N 1.316 121.083 119.800 -0.053 0.000 2.364 241 Q HA 0.208 4.549 4.340 0.002 0.000 0.267 241 Q C -0.682 175.185 176.000 -0.222 0.000 0.999 241 Q CA -0.282 55.427 55.803 -0.157 0.000 0.886 241 Q CB 0.477 29.122 28.738 -0.155 0.000 1.243 241 Q HN 0.194 nan 8.270 nan 0.000 0.415 242 K N 2.542 122.713 120.400 -0.382 0.000 2.221 242 K HA 0.445 4.767 4.320 0.002 0.000 0.243 242 K C -1.236 174.993 176.600 -0.618 0.000 0.968 242 K CA -0.460 55.646 56.287 -0.302 0.000 0.846 242 K CB 1.170 33.568 32.500 -0.171 0.000 1.141 242 K HN 0.503 nan 8.250 nan 0.000 0.434 243 Y N -1.261 119.008 120.300 -0.052 0.000 2.638 243 Y HA 0.292 4.843 4.550 0.002 0.000 0.339 243 Y C 0.542 176.379 175.900 -0.104 0.000 1.084 243 Y CA -0.925 57.150 58.100 -0.042 0.000 1.068 243 Y CB 1.810 40.269 38.460 -0.002 0.000 1.294 243 Y HN 0.627 nan 8.280 nan 0.000 0.480 244 S N -0.848 114.900 115.700 0.079 0.000 2.713 244 S HA 0.302 4.774 4.470 0.002 0.000 0.283 244 S C 0.370 174.931 174.600 -0.064 0.000 1.161 244 S CA -0.593 57.557 58.200 -0.084 0.000 0.999 244 S CB 0.773 63.949 63.200 -0.039 0.000 1.039 244 S HN 0.743 nan 8.310 nan 0.000 0.548 245 H N 0.786 119.891 119.070 0.059 0.000 2.387 245 H HA -0.016 4.541 4.556 0.002 0.000 0.299 245 H C 1.621 176.980 175.328 0.052 0.000 1.090 245 H CA 1.875 57.951 56.048 0.047 0.000 1.332 245 H CB -0.301 29.479 29.762 0.029 0.000 1.386 245 H HN 0.687 nan 8.280 nan 0.000 0.516 246 E N 0.948 121.241 120.200 0.155 0.000 2.110 246 E HA -0.113 4.238 4.350 0.002 0.000 0.193 246 E C 2.209 178.907 176.600 0.162 0.000 0.988 246 E CA 0.812 57.296 56.400 0.141 0.000 0.804 246 E CB -0.069 29.694 29.700 0.104 0.000 0.745 246 E HN 0.603 nan 8.360 nan 0.000 0.458 247 E N 0.086 120.407 120.200 0.202 0.000 2.072 247 E HA -0.102 4.249 4.350 0.002 0.000 0.191 247 E C 2.147 178.855 176.600 0.180 0.000 0.985 247 E CA 0.717 57.290 56.400 0.289 0.000 0.801 247 E CB -0.138 29.795 29.700 0.388 0.000 0.750 247 E HN 0.242 nan 8.360 nan 0.000 0.452 248 I N 1.313 121.955 120.570 0.120 0.000 2.163 248 I HA -0.300 3.872 4.170 0.002 0.000 0.243 248 I C 2.563 178.694 176.117 0.024 0.000 1.085 248 I CA 1.044 62.376 61.300 0.054 0.000 1.347 248 I CB -0.298 37.737 38.000 0.060 0.000 1.044 248 I HN 0.096 nan 8.210 nan 0.000 0.408 249 A N 0.137 122.977 122.820 0.033 0.000 1.902 249 A HA -0.272 4.049 4.320 0.002 0.000 0.217 249 A C 2.252 179.812 177.584 -0.040 0.000 1.181 249 A CA 1.951 53.989 52.037 0.001 0.000 0.623 249 A CB -0.566 18.454 19.000 0.034 0.000 0.818 249 A HN 0.394 nan 8.150 nan 0.000 0.443 250 M N 0.180 119.711 119.600 -0.114 0.000 2.132 250 M HA 0.040 4.521 4.480 0.002 0.000 0.263 250 M C 2.125 178.217 176.300 -0.346 0.000 1.065 250 M CA 1.640 56.731 55.300 -0.347 0.000 1.122 250 M CB -0.679 31.478 32.600 -0.739 0.000 1.365 250 M HN 0.358 nan 8.290 nan 0.000 0.411 251 A N -1.252 121.477 122.820 -0.151 0.000 1.898 251 A HA -0.127 4.194 4.320 0.002 0.000 0.216 251 A C 2.193 179.818 177.584 0.069 0.000 1.181 251 A CA 2.235 54.334 52.037 0.102 0.000 0.620 251 A CB -1.335 17.790 19.000 0.208 0.000 0.819 251 A HN 0.552 nan 8.150 nan 0.000 0.442 252 T N -0.328 114.249 114.554 0.039 0.000 2.701 252 T HA -0.108 4.243 4.350 0.002 0.000 0.263 252 T C 1.906 176.675 174.700 0.115 0.000 1.040 252 T CA 1.654 63.796 62.100 0.070 0.000 1.147 252 T CB -0.480 68.389 68.868 0.001 0.000 0.865 252 T HN 0.137 nan 8.240 nan 0.000 0.426 253 V N 1.667 121.640 119.914 0.098 0.000 2.407 253 V HA -0.190 3.931 4.120 0.002 0.000 0.248 253 V C 2.770 178.947 176.094 0.138 0.000 1.055 253 V CA 1.975 64.368 62.300 0.155 0.000 1.049 253 V CB -1.188 30.703 31.823 0.114 0.000 0.662 253 V HN 0.547 nan 8.190 nan 0.000 0.455 254 T N 0.418 115.010 114.554 0.063 0.000 2.708 254 T HA -0.151 4.200 4.350 0.002 0.000 0.266 254 T C 2.109 176.875 174.700 0.109 0.000 1.037 254 T CA 1.649 63.792 62.100 0.072 0.000 1.146 254 T CB -0.451 68.448 68.868 0.052 0.000 0.865 254 T HN 0.574 nan 8.240 nan 0.000 0.435 255 A N 1.298 124.182 122.820 0.107 0.000 1.883 255 A HA -0.034 4.288 4.320 0.002 0.000 0.217 255 A C 2.320 179.956 177.584 0.087 0.000 1.186 255 A CA 1.337 53.431 52.037 0.094 0.000 0.624 255 A CB -0.920 18.133 19.000 0.088 0.000 0.822 255 A HN 0.481 nan 8.150 nan 0.000 0.444 256 L N -1.384 119.896 121.223 0.094 0.000 2.046 256 L HA -0.171 4.170 4.340 0.002 0.000 0.208 256 L C 2.822 179.824 176.870 0.220 0.000 1.077 256 L CA 1.481 56.338 54.840 0.028 0.000 0.747 256 L CB -0.461 41.519 42.059 -0.133 0.000 0.896 256 L HN 0.335 nan 8.230 nan 0.000 0.432 257 R N -0.118 120.585 120.500 0.338 0.000 2.152 257 R HA -0.100 4.242 4.340 0.002 0.000 0.232 257 R C 2.117 178.521 176.300 0.173 0.000 1.117 257 R CA 0.984 57.274 56.100 0.318 0.000 0.981 257 R CB -0.107 30.301 30.300 0.180 0.000 0.870 257 R HN 0.338 nan 8.270 nan 0.000 0.451 258 R N -0.681 119.894 120.500 0.125 0.000 2.310 258 R HA 0.028 4.369 4.340 0.002 0.000 0.202 258 R C 1.179 177.515 176.300 0.059 0.000 0.933 258 R CA 1.311 57.460 56.100 0.081 0.000 1.054 258 R CB 0.536 30.879 30.300 0.072 0.000 0.985 258 R HN 0.301 nan 8.270 nan 0.000 0.489 259 T N -4.958 109.630 114.554 0.057 0.000 3.051 259 T HA 0.160 4.511 4.350 0.002 0.000 0.254 259 T C 0.381 175.022 174.700 -0.098 0.000 0.916 259 T CA -0.283 61.830 62.100 0.022 0.000 0.894 259 T CB 0.387 69.288 68.868 0.055 0.000 1.251 259 T HN -0.168 nan 8.240 nan 0.000 0.517 260 V N 4.270 124.110 119.914 -0.123 0.000 2.348 260 V HA 0.430 4.551 4.120 0.002 0.000 0.270 260 V C -2.582 173.465 176.094 -0.078 0.000 1.037 260 V CA -2.122 59.944 62.300 -0.391 0.000 0.872 260 V CB 0.689 32.208 31.823 -0.506 0.000 1.002 260 V HN 0.212 nan 8.190 nan 0.000 0.464 261 P HA 0.083 nan 4.420 nan 0.000 0.266 261 P C -1.706 175.666 177.300 0.119 0.000 1.195 261 P CA -1.018 62.034 63.100 -0.081 0.000 0.768 261 P CB 0.209 31.813 31.700 -0.161 0.000 0.838 262 P HA -0.208 nan 4.420 nan 0.000 0.221 262 P C 0.964 178.288 177.300 0.041 0.000 1.145 262 P CA 1.380 64.457 63.100 -0.038 0.000 0.795 262 P CB -0.249 31.348 31.700 -0.171 0.000 0.775 263 A N 0.149 122.980 122.820 0.019 0.000 2.019 263 A HA -0.033 4.288 4.320 0.002 0.000 0.219 263 A C 1.312 178.888 177.584 -0.013 0.000 1.164 263 A CA 0.618 52.649 52.037 -0.010 0.000 0.644 263 A CB -1.263 17.716 19.000 -0.035 0.000 0.805 263 A HN 0.095 nan 8.150 nan 0.000 0.449 264 V N 1.392 121.327 119.914 0.036 0.000 2.493 264 V HA -0.027 4.094 4.120 0.002 0.000 0.292 264 V C 1.658 177.760 176.094 0.013 0.000 1.016 264 V CA 0.961 63.257 62.300 -0.006 0.000 1.097 264 V CB 0.487 32.268 31.823 -0.071 0.000 0.947 264 V HN 0.558 nan 8.190 nan 0.000 0.479 265 T N 3.670 118.153 114.554 -0.118 0.000 2.833 265 T HA 0.095 4.446 4.350 0.002 0.000 0.269 265 T C 0.751 175.347 174.700 -0.173 0.000 1.054 265 T CA 1.405 63.367 62.100 -0.231 0.000 1.135 265 T CB -0.011 68.593 68.868 -0.441 0.000 0.869 265 T HN 0.979 nan 8.240 nan 0.000 0.466 266 G N -0.511 108.193 108.800 -0.161 0.000 2.632 266 G HA2 0.505 4.467 3.960 0.002 0.000 0.292 266 G HA3 0.505 4.467 3.960 0.002 0.000 0.292 266 G C -2.036 172.704 174.900 -0.267 0.000 1.465 266 G CA -0.648 44.352 45.100 -0.168 0.000 0.824 266 G HN 0.057 nan 8.290 nan 0.000 0.509 267 V N 1.296 121.011 119.914 -0.332 0.000 2.378 267 V HA 0.636 4.757 4.120 0.002 0.000 0.288 267 V C 0.125 175.906 176.094 -0.522 0.000 1.016 267 V CA -0.424 61.560 62.300 -0.526 0.000 0.840 267 V CB 1.464 32.830 31.823 -0.763 0.000 0.994 267 V HN 1.075 nan 8.190 nan 0.000 0.431 268 T N 1.955 116.243 114.554 -0.443 0.000 2.963 268 T HA 0.595 4.946 4.350 0.002 0.000 0.343 268 T C -0.500 174.083 174.700 -0.196 0.000 1.146 268 T CA -0.406 61.510 62.100 -0.305 0.000 1.016 268 T CB -0.123 68.597 68.868 -0.246 0.000 1.046 268 T HN 0.124 nan 8.240 nan 0.000 0.496 269 F N 3.458 123.426 119.950 0.030 0.000 2.572 269 F HA 0.364 4.892 4.527 0.002 0.000 0.370 269 F C 0.839 176.818 175.800 0.298 0.000 1.103 269 F CA -1.219 56.869 58.000 0.146 0.000 1.286 269 F CB 0.268 39.391 39.000 0.206 0.000 1.105 269 F HN 0.565 nan 8.300 nan 0.000 0.583 270 L N 0.520 122.002 121.223 0.433 0.000 2.399 270 L HA 0.485 4.826 4.340 0.002 0.000 0.266 270 L C 0.932 177.961 176.870 0.265 0.000 1.114 270 L CA -0.196 54.848 54.840 0.341 0.000 0.804 270 L CB 0.775 42.946 42.059 0.185 0.000 1.146 270 L HN 0.608 nan 8.230 nan 0.000 0.451 271 S N -0.192 115.524 115.700 0.026 0.000 2.470 271 S HA 0.143 4.614 4.470 0.002 0.000 0.225 271 S C 1.515 176.039 174.600 -0.127 0.000 1.006 271 S CA 0.149 58.163 58.200 -0.310 0.000 0.934 271 S CB -0.890 61.910 63.200 -0.668 0.000 0.778 271 S HN 1.629 nan 8.310 nan 0.000 0.517 272 G N 1.213 109.989 108.800 -0.039 0.000 2.337 272 G HA2 0.010 3.971 3.960 0.002 0.000 0.290 272 G HA3 0.010 3.971 3.960 0.002 0.000 0.290 272 G C 1.052 175.922 174.900 -0.051 0.000 1.003 272 G CA 0.645 45.732 45.100 -0.023 0.000 0.825 272 G HN 1.844 nan 8.290 nan 0.000 0.509 273 G N -2.231 106.524 108.800 -0.075 0.000 2.218 273 G HA2 -0.195 3.766 3.960 0.002 0.000 0.216 273 G HA3 -0.195 3.766 3.960 0.002 0.000 0.216 273 G C 0.350 175.207 174.900 -0.073 0.000 0.994 273 G CA 0.591 45.641 45.100 -0.082 0.000 0.637 273 G HN 1.077 nan 8.290 nan 0.000 0.505 274 Q N 1.554 121.305 119.800 -0.082 0.000 2.392 274 Q HA 0.475 4.816 4.340 0.002 0.000 0.262 274 Q C 1.163 177.114 176.000 -0.081 0.000 1.003 274 Q CA 0.433 56.196 55.803 -0.067 0.000 0.888 274 Q CB 0.878 29.562 28.738 -0.091 0.000 1.260 274 Q HN 0.726 nan 8.270 nan 0.000 0.435 275 S N 1.070 116.746 115.700 -0.040 0.000 2.580 275 S HA -0.028 4.443 4.470 0.002 0.000 0.266 275 S C 0.741 175.301 174.600 -0.066 0.000 1.354 275 S CA -0.360 57.820 58.200 -0.034 0.000 1.008 275 S CB 0.718 63.917 63.200 -0.001 0.000 0.898 275 S HN 0.679 nan 8.310 nan 0.000 0.555 276 E N 0.571 120.741 120.200 -0.050 0.000 2.085 276 E HA -0.191 4.161 4.350 0.002 0.000 0.194 276 E C 1.919 178.484 176.600 -0.058 0.000 0.994 276 E CA 1.339 57.703 56.400 -0.061 0.000 0.801 276 E CB -0.119 29.569 29.700 -0.021 0.000 0.743 276 E HN 0.641 nan 8.360 nan 0.000 0.453 277 E N 0.745 120.935 120.200 -0.017 0.000 2.047 277 E HA -0.189 4.162 4.350 0.002 0.000 0.191 277 E C 2.013 178.610 176.600 -0.005 0.000 0.987 277 E CA 0.935 57.344 56.400 0.015 0.000 0.799 277 E CB -0.074 29.653 29.700 0.044 0.000 0.752 277 E HN 0.157 nan 8.360 nan 0.000 0.449 278 E N 0.839 121.033 120.200 -0.009 0.000 2.085 278 E HA -0.151 4.200 4.350 0.002 0.000 0.194 278 E C 1.822 178.393 176.600 -0.049 0.000 0.994 278 E CA 1.545 57.944 56.400 -0.003 0.000 0.801 278 E CB -0.263 29.460 29.700 0.039 0.000 0.743 278 E HN 0.194 nan 8.360 nan 0.000 0.453 279 A N -0.234 122.528 122.820 -0.095 0.000 1.902 279 A HA -0.150 4.171 4.320 0.002 0.000 0.217 279 A C 2.418 179.993 177.584 -0.015 0.000 1.181 279 A CA 1.884 53.836 52.037 -0.141 0.000 0.623 279 A CB -0.633 18.111 19.000 -0.427 0.000 0.818 279 A HN 0.303 nan 8.150 nan 0.000 0.443 280 S N -0.206 115.459 115.700 -0.058 0.000 2.371 280 S HA -0.033 4.438 4.470 0.002 0.000 0.224 280 S C 1.811 176.382 174.600 -0.048 0.000 1.029 280 S CA 1.266 59.378 58.200 -0.147 0.000 0.978 280 S CB -0.435 62.505 63.200 -0.433 0.000 0.833 280 S HN 0.536 nan 8.310 nan 0.000 0.466 281 I N 2.258 122.822 120.570 -0.011 0.000 2.179 281 I HA -0.197 3.975 4.170 0.002 0.000 0.242 281 I C 2.135 178.173 176.117 -0.131 0.000 1.088 281 I CA 0.923 62.178 61.300 -0.076 0.000 1.357 281 I CB -0.462 37.315 38.000 -0.372 0.000 1.051 281 I HN 0.239 nan 8.210 nan 0.000 0.409 282 N N 0.849 119.479 118.700 -0.117 0.000 2.120 282 N HA -0.171 4.570 4.740 0.002 0.000 0.188 282 N C 1.837 177.316 175.510 -0.051 0.000 1.024 282 N CA 1.156 54.176 53.050 -0.050 0.000 0.852 282 N CB -0.456 38.016 38.487 -0.025 0.000 1.003 282 N HN 0.210 nan 8.380 nan 0.000 0.424 283 L N 1.627 122.836 121.223 -0.024 0.000 2.083 283 L HA -0.092 4.249 4.340 0.002 0.000 0.209 283 L C 1.772 178.668 176.870 0.043 0.000 1.083 283 L CA 1.608 56.455 54.840 0.011 0.000 0.752 283 L CB -0.950 41.170 42.059 0.101 0.000 0.899 283 L HN 0.096 nan 8.230 nan 0.000 0.433 284 N N -0.367 118.362 118.700 0.048 0.000 2.142 284 N HA -0.130 4.611 4.740 0.002 0.000 0.186 284 N C 1.838 177.385 175.510 0.062 0.000 1.023 284 N CA 1.522 54.621 53.050 0.081 0.000 0.852 284 N CB -0.222 38.352 38.487 0.144 0.000 0.998 284 N HN 0.448 nan 8.380 nan 0.000 0.424 285 A N 0.533 123.377 122.820 0.040 0.000 1.902 285 A HA -0.069 4.253 4.320 0.002 0.000 0.217 285 A C 2.292 179.906 177.584 0.050 0.000 1.181 285 A CA 1.096 53.163 52.037 0.049 0.000 0.623 285 A CB -0.808 18.231 19.000 0.066 0.000 0.818 285 A HN 0.407 nan 8.150 nan 0.000 0.443 286 I N 0.101 120.689 120.570 0.031 0.000 2.208 286 I HA -0.276 3.895 4.170 0.002 0.000 0.245 286 I C 1.994 178.168 176.117 0.096 0.000 1.097 286 I CA 1.289 62.617 61.300 0.046 0.000 1.363 286 I CB -0.385 37.615 38.000 -0.000 0.000 1.051 286 I HN 0.374 nan 8.210 nan 0.000 0.413 287 N N 0.700 119.459 118.700 0.100 0.000 2.459 287 N HA -0.093 4.648 4.740 0.002 0.000 0.181 287 N C 1.269 176.825 175.510 0.077 0.000 1.046 287 N CA 0.819 53.931 53.050 0.104 0.000 0.904 287 N CB 0.124 38.674 38.487 0.105 0.000 0.964 287 N HN 0.454 nan 8.380 nan 0.000 0.444 288 K N 0.066 120.506 120.400 0.067 0.000 2.358 288 K HA 0.106 4.427 4.320 0.002 0.000 0.197 288 K C 0.380 177.012 176.600 0.054 0.000 1.025 288 K CA -0.231 56.090 56.287 0.056 0.000 1.104 288 K CB 0.414 32.946 32.500 0.053 0.000 0.855 288 K HN 0.019 nan 8.250 nan 0.000 0.531 289 C N 2.997 122.330 119.300 0.055 0.000 2.596 289 C HA 0.057 4.518 4.460 0.002 0.000 0.414 289 C C -1.099 173.906 174.990 0.025 0.000 1.396 289 C CA -1.392 57.650 59.018 0.040 0.000 1.698 289 C CB 0.361 28.121 27.740 0.033 0.000 2.572 289 C HN 0.286 nan 8.230 nan 0.000 0.604 290 P HA -0.056 nan 4.420 nan 0.000 0.223 290 P C 0.034 177.320 177.300 -0.024 0.000 1.144 290 P CA 1.076 64.172 63.100 -0.006 0.000 0.783 290 P CB -0.063 31.626 31.700 -0.018 0.000 0.771 291 L N -1.085 120.121 121.223 -0.029 0.000 2.464 291 L HA 0.127 4.468 4.340 0.002 0.000 0.264 291 L C 0.698 177.545 176.870 -0.039 0.000 1.199 291 L CA -1.090 53.728 54.840 -0.037 0.000 0.818 291 L CB -0.091 41.949 42.059 -0.030 0.000 1.102 291 L HN -0.135 nan 8.230 nan 0.000 0.473 292 L N 2.249 123.431 121.223 -0.069 0.000 2.361 292 L HA 0.177 4.518 4.340 0.002 0.000 0.278 292 L C -0.569 176.185 176.870 -0.194 0.000 1.113 292 L CA 0.270 55.041 54.840 -0.115 0.000 0.849 292 L CB 0.213 42.196 42.059 -0.127 0.000 1.155 292 L HN 0.381 nan 8.230 nan 0.000 0.452 293 K N 6.997 127.266 120.400 -0.218 0.000 2.464 293 K HA 0.410 4.731 4.320 0.002 0.000 0.252 293 K C -1.867 174.401 176.600 -0.555 0.000 1.000 293 K CA -1.178 54.874 56.287 -0.391 0.000 0.951 293 K CB 1.082 33.599 32.500 0.029 0.000 1.183 293 K HN 0.404 nan 8.250 nan 0.000 0.445 294 P HA -0.033 nan 4.420 nan 0.000 0.253 294 P C -0.950 175.976 177.300 -0.623 0.000 1.281 294 P CA 0.166 62.792 63.100 -0.790 0.000 0.792 294 P CB 0.092 31.309 31.700 -0.805 0.000 1.193 295 W N -0.965 120.297 121.300 -0.063 0.000 3.083 295 W HA 0.659 5.320 4.660 0.002 0.000 0.333 295 W C -0.698 175.773 176.519 -0.080 0.000 1.217 295 W CA -1.728 55.563 57.345 -0.091 0.000 1.170 295 W CB 0.972 30.359 29.460 -0.121 0.000 1.437 295 W HN -0.223 nan 8.180 nan 0.000 0.557 296 A N 2.223 125.146 122.820 0.171 0.000 2.498 296 A HA 0.501 4.822 4.320 0.002 0.000 0.239 296 A C -0.623 177.008 177.584 0.080 0.000 1.068 296 A CA 0.076 52.160 52.037 0.079 0.000 0.766 296 A CB 0.251 19.238 19.000 -0.022 0.000 1.003 296 A HN 0.634 nan 8.150 nan 0.000 0.497 297 L N 3.097 124.386 121.223 0.110 0.000 2.366 297 L HA 0.432 4.773 4.340 0.002 0.000 0.266 297 L C 0.440 177.405 176.870 0.157 0.000 1.010 297 L CA -0.133 54.793 54.840 0.143 0.000 0.879 297 L CB 1.346 43.593 42.059 0.313 0.000 1.228 297 L HN 0.927 nan 8.230 nan 0.000 0.439 298 T N 1.585 116.171 114.554 0.054 0.000 2.573 298 T HA 0.670 5.021 4.350 0.002 0.000 0.259 298 T C -1.205 173.542 174.700 0.078 0.000 0.886 298 T CA -0.340 61.798 62.100 0.063 0.000 1.110 298 T CB 1.110 69.888 68.868 -0.150 0.000 1.421 298 T HN 0.197 nan 8.240 nan 0.000 0.523 299 F N 0.097 119.905 119.950 -0.236 0.000 2.538 299 F HA 0.847 5.375 4.527 0.002 0.000 0.325 299 F C -0.061 175.532 175.800 -0.344 0.000 1.066 299 F CA -1.199 56.497 58.000 -0.507 0.000 0.946 299 F CB 1.754 39.998 39.000 -1.260 0.000 1.199 299 F HN 0.351 nan 8.300 nan 0.000 0.473 300 S N 2.171 117.813 115.700 -0.098 0.000 2.386 300 S HA 0.416 4.888 4.470 0.002 0.000 0.152 300 S C -1.834 172.973 174.600 0.346 0.000 1.511 300 S CA -0.391 57.833 58.200 0.040 0.000 1.246 300 S CB -0.582 62.633 63.200 0.025 0.000 1.338 300 S HN 0.510 nan 8.310 nan 0.000 0.409 301 Y N 0.957 121.425 120.300 0.281 0.000 2.334 301 Y HA 0.656 5.207 4.550 0.002 0.000 0.328 301 Y C 1.232 177.222 175.900 0.149 0.000 1.130 301 Y CA -0.710 57.513 58.100 0.205 0.000 1.163 301 Y CB 1.329 39.906 38.460 0.194 0.000 1.207 301 Y HN 0.491 nan 8.280 nan 0.000 0.471 302 G N 2.136 111.087 108.800 0.252 0.000 2.598 302 G HA2 0.030 3.991 3.960 0.002 0.000 0.225 302 G HA3 0.030 3.991 3.960 0.002 0.000 0.225 302 G C 1.367 176.337 174.900 0.117 0.000 1.631 302 G CA -0.192 44.998 45.100 0.150 0.000 0.821 302 G HN 0.529 nan 8.290 nan 0.000 0.610 303 R N 0.709 121.244 120.500 0.058 0.000 2.091 303 R HA -0.002 4.339 4.340 0.002 0.000 0.238 303 R C 2.727 179.038 176.300 0.017 0.000 1.136 303 R CA 1.320 57.437 56.100 0.029 0.000 0.959 303 R CB -0.388 29.904 30.300 -0.013 0.000 0.856 303 R HN 0.334 nan 8.270 nan 0.000 0.437 304 A N 0.267 123.058 122.820 -0.048 0.000 2.216 304 A HA -0.043 4.278 4.320 0.002 0.000 0.214 304 A C 1.758 179.381 177.584 0.065 0.000 1.160 304 A CA 0.976 52.957 52.037 -0.094 0.000 0.725 304 A CB -0.130 18.593 19.000 -0.463 0.000 0.784 304 A HN 0.231 nan 8.150 nan 0.000 0.472 305 L N -2.467 118.854 121.223 0.163 0.000 2.781 305 L HA 0.108 4.449 4.340 0.002 0.000 0.245 305 L C 1.998 179.019 176.870 0.251 0.000 1.118 305 L CA 0.305 55.287 54.840 0.237 0.000 0.918 305 L CB 0.220 42.489 42.059 0.351 0.000 1.246 305 L HN 0.383 nan 8.230 nan 0.000 0.526 306 Q N -0.724 119.179 119.800 0.172 0.000 2.316 306 Q HA 0.223 4.564 4.340 0.002 0.000 0.235 306 Q C 2.167 178.264 176.000 0.162 0.000 0.863 306 Q CA 0.538 56.447 55.803 0.177 0.000 0.939 306 Q CB 0.629 29.484 28.738 0.195 0.000 1.108 306 Q HN 0.378 nan 8.270 nan 0.000 0.522 307 A N 1.318 124.203 122.820 0.108 0.000 1.870 307 A HA -0.278 4.043 4.320 0.002 0.000 0.219 307 A C 2.216 179.854 177.584 0.090 0.000 1.224 307 A CA 2.354 54.437 52.037 0.076 0.000 0.650 307 A CB -0.831 18.194 19.000 0.042 0.000 0.836 307 A HN 0.262 nan 8.150 nan 0.000 0.454 308 S N -0.629 115.127 115.700 0.094 0.000 2.402 308 S HA 0.099 4.571 4.470 0.002 0.000 0.229 308 S C 2.226 176.908 174.600 0.136 0.000 1.021 308 S CA 1.004 59.262 58.200 0.097 0.000 0.974 308 S CB -0.400 62.848 63.200 0.080 0.000 0.800 308 S HN 0.817 nan 8.310 nan 0.000 0.484 309 A N 1.414 124.338 122.820 0.174 0.000 1.873 309 A HA -0.004 4.317 4.320 0.002 0.000 0.215 309 A C 2.086 179.848 177.584 0.297 0.000 1.186 309 A CA 1.167 53.337 52.037 0.221 0.000 0.616 309 A CB -0.727 18.403 19.000 0.216 0.000 0.823 309 A HN 0.413 nan 8.150 nan 0.000 0.442 310 L N 0.228 121.620 121.223 0.281 0.000 2.012 310 L HA -0.184 4.157 4.340 0.002 0.000 0.210 310 L C 2.393 179.385 176.870 0.204 0.000 1.073 310 L CA 2.738 57.724 54.840 0.242 0.000 0.748 310 L CB -0.486 41.610 42.059 0.062 0.000 0.891 310 L HN 0.505 nan 8.230 nan 0.000 0.431 311 K N -0.770 119.708 120.400 0.131 0.000 2.057 311 K HA -0.158 4.163 4.320 0.002 0.000 0.207 311 K C 1.949 178.612 176.600 0.104 0.000 1.049 311 K CA 1.370 57.706 56.287 0.080 0.000 0.931 311 K CB -0.273 32.262 32.500 0.058 0.000 0.714 311 K HN 0.408 nan 8.250 nan 0.000 0.440 312 A N 0.518 123.430 122.820 0.153 0.000 1.969 312 A HA -0.164 4.157 4.320 0.002 0.000 0.218 312 A C 1.855 179.579 177.584 0.233 0.000 1.169 312 A CA 1.269 53.402 52.037 0.160 0.000 0.635 312 A CB -0.908 18.186 19.000 0.158 0.000 0.810 312 A HN 0.747 nan 8.150 nan 0.000 0.445 313 W N 0.335 121.687 121.300 0.086 0.000 2.379 313 W HA 0.132 4.793 4.660 0.002 0.000 0.307 313 W C 1.587 178.152 176.519 0.076 0.000 1.200 313 W CA 1.695 59.109 57.345 0.115 0.000 1.297 313 W CB -0.703 28.860 29.460 0.171 0.000 1.140 313 W HN 0.683 nan 8.180 nan 0.000 0.507 314 G N 0.026 108.741 108.800 -0.140 0.000 2.212 314 G HA2 -0.134 3.827 3.960 0.002 0.000 0.267 314 G HA3 -0.134 3.827 3.960 0.002 0.000 0.267 314 G C 1.291 175.757 174.900 -0.723 0.000 1.002 314 G CA 1.209 46.099 45.100 -0.350 0.000 0.729 314 G HN 1.580 nan 8.290 nan 0.000 0.517 315 G N -1.642 106.146 108.800 -1.686 0.000 2.148 315 G HA2 -0.272 3.689 3.960 0.002 0.000 0.254 315 G HA3 -0.272 3.689 3.960 0.002 0.000 0.254 315 G C 0.182 174.610 174.900 -0.785 0.000 0.981 315 G CA 1.154 45.245 45.100 -1.681 0.000 0.670 315 G HN 1.068 nan 8.290 nan 0.000 0.528 316 K N -0.082 119.993 120.400 -0.543 0.000 2.307 316 K HA 0.429 4.750 4.320 0.002 0.000 0.263 316 K C 1.118 177.854 176.600 0.226 0.000 0.973 316 K CA -0.505 55.726 56.287 -0.092 0.000 0.846 316 K CB 1.761 34.222 32.500 -0.065 0.000 1.100 316 K HN 0.110 nan 8.250 nan 0.000 0.438 317 K N 3.060 123.547 120.400 0.146 0.000 2.211 317 K HA -0.211 4.110 4.320 0.002 0.000 0.204 317 K C 1.159 177.918 176.600 0.266 0.000 1.047 317 K CA 1.882 58.289 56.287 0.199 0.000 0.935 317 K CB 0.287 32.751 32.500 -0.060 0.000 0.728 317 K HN 0.688 nan 8.250 nan 0.000 0.452 318 E N -0.713 119.590 120.200 0.170 0.000 2.418 318 E HA -0.135 4.216 4.350 0.002 0.000 0.197 318 E C 0.568 177.271 176.600 0.171 0.000 1.026 318 E CA 0.911 57.397 56.400 0.143 0.000 0.862 318 E CB -0.166 29.585 29.700 0.085 0.000 0.799 318 E HN 0.436 nan 8.360 nan 0.000 0.518 319 N N 0.358 119.206 118.700 0.247 0.000 2.270 319 N HA 0.049 4.790 4.740 0.002 0.000 0.198 319 N C 1.213 176.899 175.510 0.292 0.000 1.117 319 N CA -0.313 52.890 53.050 0.255 0.000 0.845 319 N CB 0.238 38.888 38.487 0.271 0.000 0.980 319 N HN 0.048 nan 8.380 nan 0.000 0.486 320 L N 1.920 123.323 121.223 0.301 0.000 1.976 320 L HA -0.290 4.051 4.340 0.002 0.000 0.223 320 L C 1.975 178.907 176.870 0.103 0.000 1.081 320 L CA 1.971 56.929 54.840 0.197 0.000 0.784 320 L CB -0.376 41.797 42.059 0.190 0.000 0.896 320 L HN -0.005 nan 8.230 nan 0.000 0.438 321 K N -0.118 120.341 120.400 0.098 0.000 2.020 321 K HA -0.143 4.178 4.320 0.002 0.000 0.212 321 K C 2.122 178.769 176.600 0.078 0.000 1.050 321 K CA 1.706 58.035 56.287 0.070 0.000 0.929 321 K CB -1.121 31.419 32.500 0.066 0.000 0.714 321 K HN 0.546 nan 8.250 nan 0.000 0.443 322 A N 1.481 124.360 122.820 0.098 0.000 1.940 322 A HA -0.131 4.190 4.320 0.002 0.000 0.219 322 A C 2.442 180.094 177.584 0.114 0.000 1.176 322 A CA 2.280 54.376 52.037 0.098 0.000 0.631 322 A CB -0.604 18.459 19.000 0.105 0.000 0.814 322 A HN 0.354 nan 8.150 nan 0.000 0.446 323 A N -0.804 122.103 122.820 0.145 0.000 1.873 323 A HA -0.177 4.145 4.320 0.002 0.000 0.215 323 A C 2.108 179.763 177.584 0.118 0.000 1.186 323 A CA 1.520 53.654 52.037 0.163 0.000 0.616 323 A CB -0.596 18.536 19.000 0.220 0.000 0.823 323 A HN 0.630 nan 8.150 nan 0.000 0.442 324 Q N -1.010 118.834 119.800 0.073 0.000 2.181 324 Q HA -0.231 4.111 4.340 0.002 0.000 0.205 324 Q C 2.011 178.075 176.000 0.108 0.000 0.980 324 Q CA 1.555 57.405 55.803 0.079 0.000 0.862 324 Q CB -0.140 28.614 28.738 0.026 0.000 0.905 324 Q HN 0.697 nan 8.270 nan 0.000 0.429 325 E N 0.860 121.106 120.200 0.077 0.000 2.110 325 E HA -0.182 4.169 4.350 0.002 0.000 0.193 325 E C 1.689 178.321 176.600 0.053 0.000 0.988 325 E CA 1.028 57.460 56.400 0.052 0.000 0.804 325 E CB 0.139 29.867 29.700 0.047 0.000 0.745 325 E HN 0.223 nan 8.360 nan 0.000 0.458 326 E N -0.587 119.665 120.200 0.087 0.000 2.106 326 E HA -0.183 4.168 4.350 0.002 0.000 0.192 326 E C 1.934 178.594 176.600 0.100 0.000 0.984 326 E CA 0.925 57.377 56.400 0.087 0.000 0.806 326 E CB -0.573 29.193 29.700 0.111 0.000 0.750 326 E HN 0.427 nan 8.360 nan 0.000 0.458 327 Y N 1.716 122.020 120.300 0.007 0.000 2.163 327 Y HA -0.189 4.362 4.550 0.002 0.000 0.288 327 Y C 2.230 178.118 175.900 -0.021 0.000 1.136 327 Y CA 0.986 59.080 58.100 -0.010 0.000 1.147 327 Y CB -0.519 37.919 38.460 -0.037 0.000 0.987 327 Y HN -0.207 nan 8.280 nan 0.000 0.509 328 V N 1.091 120.854 119.914 -0.250 0.000 2.332 328 V HA -0.343 3.778 4.120 0.002 0.000 0.248 328 V C 2.441 178.392 176.094 -0.239 0.000 1.055 328 V CA 2.398 64.504 62.300 -0.324 0.000 1.038 328 V CB -0.855 30.891 31.823 -0.128 0.000 0.651 328 V HN 0.330 nan 8.190 nan 0.000 0.450 329 K N 0.234 120.559 120.400 -0.125 0.000 2.044 329 K HA -0.216 4.105 4.320 0.002 0.000 0.210 329 K C 2.196 178.721 176.600 -0.125 0.000 1.049 329 K CA 1.611 57.849 56.287 -0.082 0.000 0.927 329 K CB -0.170 32.316 32.500 -0.023 0.000 0.713 329 K HN 0.224 nan 8.250 nan 0.000 0.443 330 R N -0.143 120.268 120.500 -0.148 0.000 2.119 330 R HA 0.132 4.473 4.340 0.002 0.000 0.222 330 R C 2.244 178.362 176.300 -0.302 0.000 1.088 330 R CA 1.152 57.143 56.100 -0.181 0.000 0.984 330 R CB -1.098 29.156 30.300 -0.077 0.000 0.884 330 R HN 0.353 nan 8.270 nan 0.000 0.447 331 A N 1.262 123.855 122.820 -0.379 0.000 1.902 331 A HA -0.078 4.243 4.320 0.002 0.000 0.217 331 A C 2.324 179.739 177.584 -0.282 0.000 1.181 331 A CA 1.063 52.872 52.037 -0.380 0.000 0.623 331 A CB -0.548 18.134 19.000 -0.529 0.000 0.818 331 A HN 0.177 nan 8.150 nan 0.000 0.443 332 L N -0.882 120.203 121.223 -0.231 0.000 2.056 332 L HA -0.181 4.160 4.340 0.002 0.000 0.207 332 L C 3.132 179.900 176.870 -0.169 0.000 1.078 332 L CA 1.039 55.792 54.840 -0.146 0.000 0.749 332 L CB -0.561 41.442 42.059 -0.093 0.000 0.901 332 L HN 0.446 nan 8.230 nan 0.000 0.433 333 A N 0.292 122.963 122.820 -0.248 0.000 1.877 333 A HA -0.211 4.111 4.320 0.002 0.000 0.216 333 A C 2.037 179.237 177.584 -0.640 0.000 1.186 333 A CA 1.909 53.669 52.037 -0.461 0.000 0.620 333 A CB -0.602 18.061 19.000 -0.561 0.000 0.822 333 A HN 0.454 nan 8.150 nan 0.000 0.443 334 N N -0.152 118.178 118.700 -0.617 0.000 2.309 334 N HA -0.101 4.640 4.740 0.002 0.000 0.182 334 N C 1.950 177.208 175.510 -0.421 0.000 1.018 334 N CA 1.271 53.882 53.050 -0.731 0.000 0.876 334 N CB -0.273 37.373 38.487 -1.401 0.000 0.972 334 N HN 0.507 nan 8.380 nan 0.000 0.434 335 S N 1.029 116.592 115.700 -0.228 0.000 2.368 335 S HA 0.033 4.505 4.470 0.002 0.000 0.225 335 S C 2.022 176.636 174.600 0.024 0.000 1.030 335 S CA 0.569 58.795 58.200 0.043 0.000 0.999 335 S CB -0.105 63.112 63.200 0.029 0.000 0.844 335 S HN 0.200 nan 8.310 nan 0.000 0.459 336 L N 1.005 122.215 121.223 -0.021 0.000 2.056 336 L HA -0.022 4.319 4.340 0.002 0.000 0.207 336 L C 2.983 179.892 176.870 0.064 0.000 1.078 336 L CA 1.123 55.993 54.840 0.050 0.000 0.749 336 L CB -0.732 41.405 42.059 0.131 0.000 0.901 336 L HN 0.416 nan 8.230 nan 0.000 0.433 337 A N 0.180 122.988 122.820 -0.020 0.000 1.908 337 A HA -0.281 4.040 4.320 0.002 0.000 0.218 337 A C 2.380 180.003 177.584 0.064 0.000 1.181 337 A CA 1.812 53.855 52.037 0.010 0.000 0.627 337 A CB -1.256 17.651 19.000 -0.155 0.000 0.818 337 A HN 0.719 nan 8.150 nan 0.000 0.445 338 C N -1.457 117.896 119.300 0.089 0.000 2.485 338 C HA 0.151 4.613 4.460 0.002 0.000 0.283 338 C C 1.747 176.798 174.990 0.102 0.000 1.478 338 C CA 0.680 59.780 59.018 0.137 0.000 1.741 338 C CB -1.680 26.180 27.740 0.199 0.000 1.675 338 C HN 0.630 nan 8.230 nan 0.000 0.573 339 Q N 0.173 120.023 119.800 0.084 0.000 2.189 339 Q HA 0.282 4.623 4.340 0.002 0.000 0.223 339 Q C 1.482 177.523 176.000 0.068 0.000 0.828 339 Q CA 0.445 56.289 55.803 0.068 0.000 0.967 339 Q CB 0.762 29.534 28.738 0.057 0.000 1.139 339 Q HN 0.738 nan 8.270 nan 0.000 0.497 340 G N 2.290 111.139 108.800 0.081 0.000 2.176 340 G HA2 -0.308 3.653 3.960 0.002 0.000 0.252 340 G HA3 -0.308 3.653 3.960 0.002 0.000 0.252 340 G C 0.368 175.312 174.900 0.074 0.000 1.024 340 G CA 0.552 45.699 45.100 0.078 0.000 0.755 340 G HN 0.284 nan 8.290 nan 0.000 0.507 341 K N -0.810 119.644 120.400 0.088 0.000 2.514 341 K HA 0.245 4.566 4.320 0.002 0.000 0.207 341 K C -0.040 176.630 176.600 0.116 0.000 1.035 341 K CA -0.624 55.709 56.287 0.076 0.000 1.113 341 K CB 0.788 33.325 32.500 0.060 0.000 0.846 341 K HN 0.346 nan 8.250 nan 0.000 0.491 342 Y N 1.715 122.006 120.300 -0.015 0.000 2.350 342 Y HA 0.164 4.715 4.550 0.002 0.000 0.340 342 Y C -0.527 175.355 175.900 -0.031 0.000 1.006 342 Y CA -0.279 57.804 58.100 -0.028 0.000 1.166 342 Y CB 1.010 39.446 38.460 -0.040 0.000 1.168 342 Y HN -0.134 nan 8.280 nan 0.000 0.502 343 T N 9.215 123.408 114.554 -0.601 0.000 2.809 343 T HA 0.298 4.649 4.350 0.002 0.000 0.296 343 T C -2.863 171.313 174.700 -0.874 0.000 1.015 343 T CA -1.483 60.292 62.100 -0.541 0.000 0.954 343 T CB 1.109 69.823 68.868 -0.258 0.000 0.950 343 T HN 0.442 nan 8.240 nan 0.000 0.450 344 P HA 0.310 nan 4.420 nan 0.000 0.276 344 P C 0.036 177.180 177.300 -0.261 0.000 1.264 344 P CA 0.216 62.966 63.100 -0.583 0.000 0.769 344 P CB 1.461 32.990 31.700 -0.284 0.000 0.840 345 S N 2.357 117.954 115.700 -0.172 0.000 7.124 345 S HA 0.191 4.662 4.470 0.002 0.000 0.059 345 S C 1.047 175.621 174.600 -0.044 0.000 1.445 345 S CA 0.813 58.959 58.200 -0.090 0.000 1.094 345 S CB -0.770 62.369 63.200 -0.102 0.000 1.323 345 S HN 0.395 nan 8.310 nan 0.000 0.544 346 G N 0.065 108.837 108.800 -0.045 0.000 2.561 346 G HA2 0.474 4.435 3.960 0.002 0.000 0.197 346 G HA3 0.474 4.435 3.960 0.002 0.000 0.197 346 G C 0.678 175.583 174.900 0.007 0.000 1.250 346 G CA 1.291 46.384 45.100 -0.012 0.000 0.703 346 G HN 0.644 nan 8.290 nan 0.000 0.625 347 Q N -1.807 117.989 119.800 -0.006 0.000 1.246 347 Q HA 0.262 4.603 4.340 0.002 0.000 0.131 347 Q C 0.139 176.140 176.000 0.001 0.000 0.609 347 Q CA 0.568 56.381 55.803 0.017 0.000 0.605 347 Q CB -0.179 28.572 28.738 0.022 0.000 1.068 347 Q HN 0.605 nan 8.270 nan 0.000 0.325 348 A N 0.085 122.896 122.820 -0.016 0.000 2.295 348 A HA 0.883 5.204 4.320 0.002 0.000 0.318 348 A C 0.345 177.909 177.584 -0.034 0.000 1.134 348 A CA 0.346 52.373 52.037 -0.017 0.000 0.827 348 A CB 1.245 20.237 19.000 -0.014 0.000 1.136 348 A HN 0.379 nan 8.150 nan 0.000 0.493 349 G N -1.809 106.975 108.800 -0.028 0.000 2.976 349 G HA2 0.752 4.713 3.960 0.002 0.000 0.276 349 G HA3 0.752 4.713 3.960 0.002 0.000 0.276 349 G C -0.118 174.767 174.900 -0.025 0.000 1.207 349 G CA 0.339 45.417 45.100 -0.037 0.000 0.803 349 G HN 1.800 nan 8.290 nan 0.000 0.572 350 A N -1.986 120.820 122.820 -0.024 0.000 2.249 350 A HA 0.789 5.110 4.320 0.002 0.000 0.127 350 A C 0.772 178.348 177.584 -0.013 0.000 1.452 350 A CA 1.388 53.415 52.037 -0.016 0.000 2.329 350 A CB -0.606 18.384 19.000 -0.017 0.000 2.363 350 A HN 2.166 nan 8.150 nan 0.000 1.122 351 A N -0.312 122.499 122.820 -0.016 0.000 2.279 351 A HA 0.790 5.111 4.320 0.002 0.000 0.303 351 A C 0.083 177.660 177.584 -0.012 0.000 1.108 351 A CA 0.236 52.267 52.037 -0.011 0.000 0.830 351 A CB 0.798 19.791 19.000 -0.011 0.000 1.106 351 A HN 2.212 nan 8.150 nan 0.000 0.493 352 A N 0.845 123.663 122.820 -0.004 0.000 2.893 352 A HA 0.626 4.947 4.320 0.002 0.000 0.298 352 A C -0.418 177.172 177.584 0.011 0.000 1.227 352 A CA 0.487 52.525 52.037 0.001 0.000 0.845 352 A CB 0.063 19.066 19.000 0.006 0.000 1.430 352 A HN 1.928 nan 8.150 nan 0.000 0.493 353 S N 0.292 115.999 115.700 0.011 0.000 2.655 353 S HA 0.694 5.165 4.470 0.002 0.000 0.266 353 S C -1.795 172.820 174.600 0.024 0.000 1.149 353 S CA -0.026 58.187 58.200 0.022 0.000 0.818 353 S CB 1.811 65.024 63.200 0.021 0.000 1.130 353 S HN 0.974 nan 8.310 nan 0.000 0.476 354 E N 1.379 121.604 120.200 0.042 0.000 3.428 354 E HA 0.342 4.693 4.350 0.002 0.000 0.286 354 E C -0.351 176.302 176.600 0.089 0.000 1.204 354 E CA -0.188 56.241 56.400 0.048 0.000 1.015 354 E CB 0.523 30.254 29.700 0.052 0.000 1.370 354 E HN 0.685 nan 8.360 nan 0.000 0.391 355 S N 0.666 116.406 115.700 0.066 0.000 2.606 355 S HA 0.253 4.724 4.470 0.002 0.000 0.257 355 S C 0.458 175.123 174.600 0.108 0.000 1.327 355 S CA -0.316 57.930 58.200 0.077 0.000 0.984 355 S CB 0.331 63.560 63.200 0.048 0.000 0.941 355 S HN 0.516 nan 8.310 nan 0.000 0.576 356 L N -0.271 121.014 121.223 0.104 0.000 3.713 356 L HA -0.058 4.283 4.340 0.002 0.000 0.499 356 L C -0.516 176.495 176.870 0.236 0.000 1.281 356 L CA 1.095 56.008 54.840 0.121 0.000 0.796 356 L CB -2.196 39.914 42.059 0.086 0.000 1.535 356 L HN 0.739 nan 8.230 nan 0.000 0.851 357 F N 0.209 120.168 119.950 0.015 0.000 3.588 357 F HA 0.556 5.084 4.527 0.002 0.000 0.396 357 F C -0.082 175.727 175.800 0.015 0.000 1.213 357 F CA -0.995 57.017 58.000 0.020 0.000 1.387 357 F CB 0.304 39.316 39.000 0.021 0.000 2.059 357 F HN 0.002 nan 8.300 nan 0.000 0.754 358 I N 0.858 121.253 120.570 -0.292 0.000 4.702 358 I HA 0.455 4.626 4.170 0.002 0.000 0.184 358 I C 0.724 176.600 176.117 -0.401 0.000 0.991 358 I CA -1.225 59.887 61.300 -0.313 0.000 1.697 358 I CB 0.541 38.465 38.000 -0.126 0.000 1.272 358 I HN 0.329 nan 8.210 nan 0.000 0.408 359 S N 3.118 118.686 115.700 -0.219 0.000 3.310 359 S HA -0.141 4.330 4.470 0.002 0.000 0.431 359 S C 0.164 174.651 174.600 -0.189 0.000 0.807 359 S CA 0.698 58.811 58.200 -0.144 0.000 1.358 359 S CB -1.059 62.113 63.200 -0.045 0.000 1.027 359 S HN 0.839 nan 8.310 nan 0.000 0.666 360 N N 3.480 122.016 118.700 -0.274 0.000 2.282 360 N HA 0.077 4.818 4.740 0.002 0.000 0.240 360 N C 0.404 175.917 175.510 0.005 0.000 1.182 360 N CA -0.459 52.531 53.050 -0.101 0.000 0.874 360 N CB -0.058 38.280 38.487 -0.249 0.000 1.126 360 N HN 0.706 nan 8.380 nan 0.000 0.516 361 H N 0.287 119.429 119.070 0.119 0.000 2.547 361 H HA 0.242 4.799 4.556 0.002 0.000 0.266 361 H C 1.187 176.571 175.328 0.094 0.000 0.988 361 H CA 0.499 56.606 56.048 0.099 0.000 1.147 361 H CB 0.437 30.227 29.762 0.048 0.000 1.365 361 H HN 0.449 nan 8.280 nan 0.000 0.589 362 A N 0.009 122.932 122.820 0.171 0.000 2.259 362 A HA 0.128 4.449 4.320 0.002 0.000 0.208 362 A C 0.004 177.450 177.584 -0.230 0.000 1.201 362 A CA 0.010 52.028 52.037 -0.033 0.000 0.824 362 A CB -0.239 18.691 19.000 -0.116 0.000 0.838 362 A HN 0.150 nan 8.150 nan 0.000 0.485 363 Y N 0.000 120.337 120.300 0.062 0.000 2.660 363 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 363 Y CA 0.000 58.138 58.100 0.063 0.000 1.940 363 Y CB 0.000 38.485 38.460 0.042 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758