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 3dft_1_B DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AASESTGSIA 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 KYTPSXXXXX DATA SEQUENCE XXXXXXXXSN 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 0.000 177.174 177.300 -0.210 0.000 1.155 1 P CA 0.000 63.058 63.100 -0.070 0.000 0.800 1 P CB 0.000 31.708 31.700 0.013 0.000 0.726 2 H N -0.221 118.841 119.070 -0.014 0.000 2.492 2 H HA 0.491 5.048 4.556 0.002 0.000 0.345 2 H C -0.271 174.940 175.328 -0.196 0.000 1.136 2 H CA -0.319 55.668 56.048 -0.101 0.000 1.202 2 H CB 2.529 32.234 29.762 -0.096 0.000 1.524 2 H HN 0.402 nan 8.280 nan 0.000 0.506 3 S N 1.854 117.447 115.700 -0.178 0.000 2.554 3 S HA 0.202 4.673 4.470 0.002 0.000 0.278 3 S C -0.551 173.742 174.600 -0.512 0.000 1.242 3 S CA -0.487 57.560 58.200 -0.256 0.000 1.051 3 S CB 0.218 63.325 63.200 -0.156 0.000 0.986 3 S HN 0.596 nan 8.310 nan 0.000 0.502 4 H N 3.551 122.555 119.070 -0.110 0.000 2.538 4 H HA 0.268 4.825 4.556 0.002 0.000 0.239 4 H C -2.482 172.775 175.328 -0.117 0.000 1.401 4 H CA -1.376 54.617 56.048 -0.092 0.000 1.499 4 H CB 0.165 29.876 29.762 -0.085 0.000 1.624 4 H HN 0.528 nan 8.280 nan 0.000 0.524 5 P HA -0.124 nan 4.420 nan 0.000 0.251 5 P C 0.883 178.163 177.300 -0.032 0.000 1.116 5 P CA 0.386 63.457 63.100 -0.048 0.000 0.776 5 P CB 0.502 32.175 31.700 -0.044 0.000 0.701 6 A N 4.017 126.814 122.820 -0.039 0.000 2.016 6 A HA 0.074 4.395 4.320 0.002 0.000 0.217 6 A C 0.732 178.302 177.584 -0.024 0.000 1.162 6 A CA 1.025 53.056 52.037 -0.010 0.000 0.662 6 A CB -0.123 18.897 19.000 0.034 0.000 0.812 6 A HN 0.507 nan 8.150 nan 0.000 0.450 7 L N -0.637 120.550 121.223 -0.060 0.000 2.409 7 L HA 0.411 4.752 4.340 0.002 0.000 0.262 7 L C 0.155 176.960 176.870 -0.109 0.000 0.992 7 L CA -0.803 53.981 54.840 -0.093 0.000 0.817 7 L CB 2.388 44.352 42.059 -0.159 0.000 1.350 7 L HN 0.202 nan 8.230 nan 0.000 0.411 8 T N -2.525 111.973 114.554 -0.094 0.000 2.902 8 T HA 0.357 4.709 4.350 0.002 0.000 0.280 8 T C -2.112 172.522 174.700 -0.111 0.000 0.992 8 T CA -1.784 60.266 62.100 -0.083 0.000 1.015 8 T CB 1.575 70.410 68.868 -0.054 0.000 1.044 8 T HN 0.300 nan 8.240 nan 0.000 0.520 9 P HA -0.059 nan 4.420 nan 0.000 0.218 9 P C 1.146 178.401 177.300 -0.075 0.000 1.148 9 P CA 0.974 64.021 63.100 -0.089 0.000 0.822 9 P CB 0.074 31.741 31.700 -0.055 0.000 0.784 10 E N -0.644 119.523 120.200 -0.055 0.000 2.072 10 E HA -0.151 4.200 4.350 0.002 0.000 0.190 10 E C 2.120 178.697 176.600 -0.038 0.000 0.982 10 E CA 1.123 57.501 56.400 -0.036 0.000 0.803 10 E CB -0.818 28.867 29.700 -0.025 0.000 0.755 10 E HN 0.369 nan 8.360 nan 0.000 0.453 11 Q N 0.311 120.077 119.800 -0.057 0.000 2.119 11 Q HA -0.091 4.251 4.340 0.002 0.000 0.201 11 Q C 1.935 177.893 176.000 -0.071 0.000 0.972 11 Q CA 1.118 56.890 55.803 -0.051 0.000 0.847 11 Q CB -0.032 28.670 28.738 -0.060 0.000 0.903 11 Q HN 0.173 nan 8.270 nan 0.000 0.433 12 K N 0.744 121.039 120.400 -0.175 0.000 2.025 12 K HA -0.144 4.177 4.320 0.002 0.000 0.207 12 K C 2.063 178.689 176.600 0.042 0.000 1.049 12 K CA 0.982 57.093 56.287 -0.294 0.000 0.933 12 K CB -0.065 32.048 32.500 -0.645 0.000 0.714 12 K HN 0.018 nan 8.250 nan 0.000 0.438 13 K N 1.626 122.034 120.400 0.015 0.000 2.063 13 K HA -0.242 4.079 4.320 0.002 0.000 0.208 13 K C 2.115 178.758 176.600 0.070 0.000 1.048 13 K CA 1.716 58.036 56.287 0.055 0.000 0.928 13 K CB 0.035 32.544 32.500 0.015 0.000 0.713 13 K HN 0.154 nan 8.250 nan 0.000 0.442 14 E N 0.617 120.848 120.200 0.052 0.000 2.051 14 E HA -0.213 4.139 4.350 0.002 0.000 0.192 14 E C 2.107 178.761 176.600 0.090 0.000 0.991 14 E CA 1.296 57.730 56.400 0.057 0.000 0.799 14 E CB -0.098 29.626 29.700 0.040 0.000 0.748 14 E HN 0.329 nan 8.360 nan 0.000 0.449 15 L N 0.415 121.712 121.223 0.124 0.000 2.017 15 L HA -0.168 4.173 4.340 0.002 0.000 0.208 15 L C 2.865 179.841 176.870 0.175 0.000 1.073 15 L CA 1.303 56.238 54.840 0.158 0.000 0.745 15 L CB -0.553 41.643 42.059 0.229 0.000 0.894 15 L HN 0.198 nan 8.230 nan 0.000 0.432 16 S N -0.318 115.533 115.700 0.252 0.000 2.356 16 S HA -0.212 4.259 4.470 0.002 0.000 0.223 16 S C 1.668 176.424 174.600 0.261 0.000 1.032 16 S CA 1.666 60.018 58.200 0.253 0.000 1.005 16 S CB -0.236 63.127 63.200 0.271 0.000 0.867 16 S HN 0.386 nan 8.310 nan 0.000 0.449 17 D N 1.216 121.700 120.400 0.140 0.000 2.123 17 D HA -0.059 4.582 4.640 0.002 0.000 0.196 17 D C 1.899 178.257 176.300 0.096 0.000 0.992 17 D CA 1.205 55.256 54.000 0.086 0.000 0.833 17 D CB -0.426 40.398 40.800 0.040 0.000 0.954 17 D HN 0.473 nan 8.370 nan 0.000 0.455 18 I N 1.131 121.749 120.570 0.080 0.000 2.142 18 I HA -0.273 3.898 4.170 0.002 0.000 0.240 18 I C 2.523 178.636 176.117 -0.005 0.000 1.078 18 I CA 1.133 62.461 61.300 0.046 0.000 1.343 18 I CB -0.312 37.726 38.000 0.063 0.000 1.046 18 I HN -0.073 nan 8.210 nan 0.000 0.405 19 A N 0.277 123.093 122.820 -0.006 0.000 1.917 19 A HA -0.288 4.033 4.320 0.002 0.000 0.219 19 A C 2.065 179.553 177.584 -0.159 0.000 1.182 19 A CA 2.087 54.053 52.037 -0.119 0.000 0.633 19 A CB -1.117 17.802 19.000 -0.134 0.000 0.819 19 A HN 0.466 nan 8.150 nan 0.000 0.448 20 H N -0.826 118.197 119.070 -0.078 0.000 2.389 20 H HA 0.011 4.568 4.556 0.002 0.000 0.299 20 H C 2.340 177.618 175.328 -0.082 0.000 1.081 20 H CA 1.600 57.605 56.048 -0.072 0.000 1.345 20 H CB -0.043 29.692 29.762 -0.043 0.000 1.393 20 H HN 0.424 nan 8.280 nan 0.000 0.520 21 R N 0.089 120.613 120.500 0.039 0.000 2.081 21 R HA -0.091 4.250 4.340 0.002 0.000 0.235 21 R C 2.173 178.423 176.300 -0.083 0.000 1.131 21 R CA 1.472 57.565 56.100 -0.013 0.000 0.960 21 R CB -0.304 29.993 30.300 -0.005 0.000 0.856 21 R HN 0.338 nan 8.270 nan 0.000 0.436 22 I N 0.750 121.226 120.570 -0.156 0.000 2.226 22 I HA -0.191 3.980 4.170 0.002 0.000 0.245 22 I C 1.751 177.712 176.117 -0.260 0.000 1.100 22 I CA 1.171 62.313 61.300 -0.263 0.000 1.374 22 I CB -0.044 37.678 38.000 -0.463 0.000 1.057 22 I HN 0.051 nan 8.210 nan 0.000 0.413 23 V N -1.515 118.263 119.914 -0.227 0.000 3.099 23 V HA 0.548 4.669 4.120 0.002 0.000 0.356 23 V C 0.801 176.817 176.094 -0.131 0.000 1.364 23 V CA -0.781 61.390 62.300 -0.215 0.000 1.229 23 V CB -0.989 30.696 31.823 -0.231 0.000 1.227 23 V HN 0.155 nan 8.190 nan 0.000 0.493 24 A N 1.500 124.265 122.820 -0.092 0.000 2.520 24 A HA 0.483 4.804 4.320 0.002 0.000 0.235 24 A C -1.926 175.634 177.584 -0.039 0.000 1.065 24 A CA -0.768 51.246 52.037 -0.039 0.000 0.764 24 A CB -0.656 18.329 19.000 -0.024 0.000 1.002 24 A HN 0.504 nan 8.150 nan 0.000 0.502 25 P HA 0.085 nan 4.420 nan 0.000 0.259 25 P C 1.088 178.388 177.300 0.001 0.000 1.155 25 P CA 2.305 65.404 63.100 -0.002 0.000 0.759 25 P CB 0.214 31.918 31.700 0.007 0.000 0.753 26 G N 2.111 110.921 108.800 0.016 0.000 2.179 26 G HA2 -0.271 3.690 3.960 0.002 0.000 0.260 26 G HA3 -0.271 3.690 3.960 0.002 0.000 0.260 26 G C 0.055 174.980 174.900 0.041 0.000 0.977 26 G CA 0.015 45.138 45.100 0.039 0.000 0.641 26 G HN 0.544 nan 8.290 nan 0.000 0.533 27 K N 0.221 120.603 120.400 -0.030 0.000 2.118 27 K HA 0.664 4.985 4.320 0.002 0.000 0.254 27 K C 0.493 176.884 176.600 -0.348 0.000 0.961 27 K CA -0.137 56.088 56.287 -0.104 0.000 0.876 27 K CB 1.989 34.422 32.500 -0.111 0.000 1.077 27 K HN 0.368 nan 8.250 nan 0.000 0.440 28 G N 1.066 109.484 108.800 -0.636 0.000 2.921 28 G HA2 0.628 4.589 3.960 0.002 0.000 0.291 28 G HA3 0.628 4.589 3.960 0.002 0.000 0.291 28 G C -1.241 173.126 174.900 -0.888 0.000 1.370 28 G CA -0.804 43.372 45.100 -1.541 0.000 0.847 28 G HN 0.444 nan 8.290 nan 0.000 0.532 29 I N 0.297 120.378 120.570 -0.815 0.000 2.441 29 I HA 0.350 4.522 4.170 0.002 0.000 0.295 29 I C -0.913 175.227 176.117 0.039 0.000 0.994 29 I CA -0.809 60.348 61.300 -0.239 0.000 1.144 29 I CB 2.125 40.025 38.000 -0.167 0.000 1.314 29 I HN 0.279 nan 8.210 nan 0.000 0.445 30 L N 6.709 128.005 121.223 0.121 0.000 2.255 30 L HA 0.574 4.916 4.340 0.002 0.000 0.289 30 L C 0.133 177.066 176.870 0.105 0.000 1.046 30 L CA -0.136 54.804 54.840 0.168 0.000 0.816 30 L CB 0.811 42.954 42.059 0.139 0.000 1.197 30 L HN 0.666 nan 8.230 nan 0.000 0.427 31 A N 4.974 127.870 122.820 0.126 0.000 2.506 31 A HA 0.673 4.995 4.320 0.002 0.000 0.320 31 A C 0.637 178.246 177.584 0.042 0.000 1.424 31 A CA 0.166 52.260 52.037 0.094 0.000 1.044 31 A CB -0.134 18.943 19.000 0.129 0.000 1.140 31 A HN 1.084 nan 8.150 nan 0.000 0.538 32 A N 2.177 124.990 122.820 -0.011 0.000 2.637 32 A HA 0.397 4.718 4.320 0.002 0.000 0.293 32 A C 1.156 178.723 177.584 -0.028 0.000 1.216 32 A CA 0.455 52.456 52.037 -0.059 0.000 0.956 32 A CB -0.420 18.477 19.000 -0.171 0.000 1.174 32 A HN 1.296 nan 8.150 nan 0.000 0.525 33 S N -0.177 115.532 115.700 0.016 0.000 2.677 33 S HA 0.212 4.683 4.470 0.002 0.000 0.246 33 S C -0.192 174.437 174.600 0.049 0.000 1.005 33 S CA -0.405 57.847 58.200 0.086 0.000 1.062 33 S CB -0.489 62.766 63.200 0.092 0.000 0.778 33 S HN 0.467 nan 8.310 nan 0.000 0.461 34 E N 2.686 122.858 120.200 -0.047 0.000 2.392 34 E HA 0.325 4.676 4.350 0.002 0.000 0.264 34 E C 0.533 176.861 176.600 -0.454 0.000 1.024 34 E CA -0.050 56.257 56.400 -0.155 0.000 0.903 34 E CB 0.664 30.316 29.700 -0.081 0.000 0.963 34 E HN 0.551 nan 8.360 nan 0.000 0.432 35 S N 1.178 116.499 115.700 -0.632 0.000 2.681 35 S HA 0.164 4.635 4.470 0.002 0.000 0.270 35 S C 1.019 175.316 174.600 -0.505 0.000 1.209 35 S CA -0.587 56.956 58.200 -1.096 0.000 0.988 35 S CB 1.264 63.986 63.200 -0.798 0.000 1.006 35 S HN 0.471 nan 8.310 nan 0.000 0.558 36 T N 1.212 115.536 114.554 -0.382 0.000 2.759 36 T HA -0.034 4.317 4.350 0.002 0.000 0.269 36 T C 1.955 176.588 174.700 -0.112 0.000 1.042 36 T CA 1.847 63.859 62.100 -0.147 0.000 1.140 36 T CB -1.124 67.716 68.868 -0.047 0.000 0.864 36 T HN 0.862 nan 8.240 nan 0.000 0.455 37 G N 1.002 109.729 108.800 -0.122 0.000 2.422 37 G HA2 -0.152 3.809 3.960 0.002 0.000 0.218 37 G HA3 -0.152 3.809 3.960 0.002 0.000 0.218 37 G C 1.844 176.694 174.900 -0.083 0.000 1.140 37 G CA 1.175 46.226 45.100 -0.081 0.000 0.775 37 G HN 0.640 nan 8.290 nan 0.000 0.545 38 S N -0.335 115.296 115.700 -0.115 0.000 2.470 38 S HA 0.191 4.662 4.470 0.002 0.000 0.222 38 S C 2.126 176.682 174.600 -0.072 0.000 1.024 38 S CA 0.192 58.339 58.200 -0.090 0.000 0.931 38 S CB -0.034 63.106 63.200 -0.101 0.000 0.791 38 S HN 0.266 nan 8.310 nan 0.000 0.513 39 I N 1.390 121.910 120.570 -0.083 0.000 3.419 39 I HA 0.177 4.349 4.170 0.002 0.000 0.286 39 I C 2.373 178.468 176.117 -0.037 0.000 1.268 39 I CA 0.492 61.765 61.300 -0.045 0.000 1.414 39 I CB -0.273 37.710 38.000 -0.028 0.000 1.074 39 I HN 0.370 nan 8.210 nan 0.000 0.457 40 A N 1.260 124.054 122.820 -0.043 0.000 1.883 40 A HA -0.245 4.076 4.320 0.002 0.000 0.217 40 A C 2.281 179.844 177.584 -0.035 0.000 1.186 40 A CA 1.705 53.722 52.037 -0.033 0.000 0.624 40 A CB -0.429 18.551 19.000 -0.033 0.000 0.822 40 A HN 0.386 nan 8.150 nan 0.000 0.444 41 K N -1.135 119.243 120.400 -0.037 0.000 2.148 41 K HA -0.104 4.217 4.320 0.002 0.000 0.204 41 K C 2.278 178.853 176.600 -0.041 0.000 1.050 41 K CA 1.200 57.465 56.287 -0.036 0.000 0.942 41 K CB -0.157 32.323 32.500 -0.033 0.000 0.724 41 K HN 0.219 nan 8.250 nan 0.000 0.446 42 R N 1.294 121.768 120.500 -0.043 0.000 2.082 42 R HA -0.067 4.275 4.340 0.002 0.000 0.234 42 R C 2.269 178.524 176.300 -0.075 0.000 1.136 42 R CA 1.362 57.429 56.100 -0.054 0.000 0.935 42 R CB -0.803 29.463 30.300 -0.057 0.000 0.842 42 R HN 0.136 nan 8.270 nan 0.000 0.430 43 L N 0.879 122.060 121.223 -0.071 0.000 2.083 43 L HA -0.215 4.126 4.340 0.002 0.000 0.209 43 L C 2.489 179.305 176.870 -0.090 0.000 1.083 43 L CA 1.667 56.459 54.840 -0.080 0.000 0.752 43 L CB -0.722 41.317 42.059 -0.033 0.000 0.899 43 L HN 0.403 nan 8.230 nan 0.000 0.433 44 Q N 0.030 119.791 119.800 -0.065 0.000 2.364 44 Q HA -0.144 4.197 4.340 0.002 0.000 0.207 44 Q C 2.055 178.015 176.000 -0.067 0.000 0.970 44 Q CA 1.504 57.270 55.803 -0.062 0.000 0.888 44 Q CB -0.319 28.392 28.738 -0.045 0.000 0.951 44 Q HN 0.510 nan 8.270 nan 0.000 0.469 45 S N 1.612 117.272 115.700 -0.067 0.000 2.428 45 S HA -0.064 4.407 4.470 0.002 0.000 0.230 45 S C 1.742 176.295 174.600 -0.078 0.000 1.014 45 S CA 0.657 58.820 58.200 -0.061 0.000 0.957 45 S CB -0.537 62.633 63.200 -0.049 0.000 0.784 45 S HN 0.642 nan 8.310 nan 0.000 0.499 46 I N -2.343 118.160 120.570 -0.113 0.000 3.889 46 I HA 0.587 4.758 4.170 0.002 0.000 0.332 46 I C 1.018 177.029 176.117 -0.177 0.000 1.493 46 I CA -0.247 60.960 61.300 -0.154 0.000 1.158 46 I CB -0.510 37.359 38.000 -0.218 0.000 1.117 46 I HN 0.242 nan 8.210 nan 0.000 0.411 47 G N 2.041 110.763 108.800 -0.131 0.000 2.356 47 G HA2 -0.245 3.716 3.960 0.002 0.000 0.296 47 G HA3 -0.245 3.716 3.960 0.002 0.000 0.296 47 G C 0.010 174.820 174.900 -0.150 0.000 1.022 47 G CA 0.762 45.790 45.100 -0.120 0.000 0.961 47 G HN 0.525 nan 8.290 nan 0.000 0.510 48 T N -0.056 114.397 114.554 -0.168 0.000 2.797 48 T HA 0.452 4.803 4.350 0.002 0.000 0.279 48 T C 0.180 174.825 174.700 -0.091 0.000 0.991 48 T CA -0.573 61.419 62.100 -0.181 0.000 0.979 48 T CB 2.078 70.758 68.868 -0.313 0.000 0.943 48 T HN 0.389 nan 8.240 nan 0.000 0.444 49 E N 2.251 122.415 120.200 -0.060 0.000 2.414 49 E HA -0.026 4.325 4.350 0.002 0.000 0.263 49 E C 0.135 176.742 176.600 0.011 0.000 1.000 49 E CA -0.227 56.160 56.400 -0.022 0.000 0.914 49 E CB 0.371 30.063 29.700 -0.014 0.000 0.948 49 E HN 0.406 nan 8.360 nan 0.000 0.444 50 N N 3.377 122.085 118.700 0.014 0.000 3.124 50 N HA 0.006 4.747 4.740 0.002 0.000 0.284 50 N C -1.095 174.446 175.510 0.051 0.000 1.209 50 N CA -0.104 52.968 53.050 0.036 0.000 1.149 50 N CB -0.019 38.478 38.487 0.016 0.000 1.434 50 N HN 0.395 nan 8.380 nan 0.000 0.529 51 T N -2.249 112.348 114.554 0.073 0.000 2.936 51 T HA 0.246 4.598 4.350 0.002 0.000 0.282 51 T C 1.053 175.819 174.700 0.109 0.000 1.003 51 T CA -0.749 61.398 62.100 0.078 0.000 1.005 51 T CB 1.611 70.520 68.868 0.070 0.000 1.097 51 T HN 0.350 nan 8.240 nan 0.000 0.532 52 E N -0.034 120.230 120.200 0.106 0.000 2.110 52 E HA -0.223 4.129 4.350 0.002 0.000 0.193 52 E C 1.789 178.481 176.600 0.154 0.000 0.988 52 E CA 1.354 57.831 56.400 0.130 0.000 0.804 52 E CB -0.060 29.709 29.700 0.116 0.000 0.745 52 E HN 0.757 nan 8.360 nan 0.000 0.458 53 E N 0.906 121.191 120.200 0.141 0.000 2.106 53 E HA -0.163 4.188 4.350 0.002 0.000 0.192 53 E C 1.637 178.378 176.600 0.235 0.000 0.984 53 E CA 1.504 58.003 56.400 0.165 0.000 0.806 53 E CB -0.193 29.578 29.700 0.119 0.000 0.750 53 E HN 0.256 nan 8.360 nan 0.000 0.458 54 N N 0.282 119.123 118.700 0.234 0.000 2.270 54 N HA -0.053 4.688 4.740 0.002 0.000 0.181 54 N C 1.718 177.464 175.510 0.393 0.000 1.016 54 N CA 0.879 54.141 53.050 0.353 0.000 0.870 54 N CB -0.176 38.490 38.487 0.297 0.000 0.979 54 N HN 0.211 nan 8.380 nan 0.000 0.431 55 R N 0.707 121.375 120.500 0.280 0.000 2.075 55 R HA 0.027 4.369 4.340 0.002 0.000 0.232 55 R C 2.233 178.667 176.300 0.224 0.000 1.126 55 R CA 0.641 56.891 56.100 0.250 0.000 0.963 55 R CB -0.162 30.248 30.300 0.185 0.000 0.858 55 R HN 0.208 nan 8.270 nan 0.000 0.435 56 R N 0.321 120.971 120.500 0.250 0.000 2.081 56 R HA -0.160 4.181 4.340 0.002 0.000 0.235 56 R C 2.073 178.525 176.300 0.253 0.000 1.131 56 R CA 1.450 57.726 56.100 0.293 0.000 0.960 56 R CB -0.293 30.177 30.300 0.283 0.000 0.856 56 R HN 0.136 nan 8.270 nan 0.000 0.436 57 F N 0.461 120.479 119.950 0.113 0.000 2.102 57 F HA -0.258 4.271 4.527 0.002 0.000 0.298 57 F C 2.116 177.801 175.800 -0.192 0.000 1.105 57 F CA 1.655 59.669 58.000 0.023 0.000 1.239 57 F CB -0.672 38.388 39.000 0.100 0.000 0.991 57 F HN 0.082 nan 8.300 nan 0.000 0.474 58 Y N 1.084 121.176 120.300 -0.346 0.000 2.181 58 Y HA -0.195 4.356 4.550 0.002 0.000 0.288 58 Y C 2.411 177.987 175.900 -0.540 0.000 1.146 58 Y CA 1.771 59.446 58.100 -0.709 0.000 1.164 58 Y CB -0.645 37.529 38.460 -0.477 0.000 0.982 58 Y HN -0.098 nan 8.280 nan 0.000 0.515 59 R N 0.477 120.650 120.500 -0.545 0.000 2.092 59 R HA -0.141 4.201 4.340 0.002 0.000 0.231 59 R C 2.445 178.268 176.300 -0.796 0.000 1.119 59 R CA 1.624 57.288 56.100 -0.725 0.000 0.970 59 R CB -0.869 29.082 30.300 -0.580 0.000 0.864 59 R HN 0.612 nan 8.270 nan 0.000 0.440 60 Q N 0.329 119.779 119.800 -0.583 0.000 2.084 60 Q HA -0.155 4.186 4.340 0.002 0.000 0.202 60 Q C 1.990 177.707 176.000 -0.471 0.000 0.978 60 Q CA 1.561 57.133 55.803 -0.385 0.000 0.844 60 Q CB -0.205 28.490 28.738 -0.072 0.000 0.898 60 Q HN 0.426 nan 8.270 nan 0.000 0.426 61 L N 0.270 121.100 121.223 -0.656 0.000 2.042 61 L HA -0.220 4.121 4.340 0.002 0.000 0.210 61 L C 2.141 178.724 176.870 -0.479 0.000 1.076 61 L CA 1.279 55.757 54.840 -0.603 0.000 0.749 61 L CB -0.132 41.473 42.059 -0.757 0.000 0.893 61 L HN 0.341 nan 8.230 nan 0.000 0.432 62 L N -1.146 119.689 121.223 -0.646 0.000 2.044 62 L HA -0.189 4.152 4.340 0.002 0.000 0.205 62 L C 2.394 178.981 176.870 -0.472 0.000 1.075 62 L CA 0.507 54.910 54.840 -0.727 0.000 0.747 62 L CB -0.459 41.016 42.059 -0.974 0.000 0.903 62 L HN 0.239 nan 8.230 nan 0.000 0.435 63 L N -0.300 120.655 121.223 -0.446 0.000 2.201 63 L HA -0.119 4.222 4.340 0.002 0.000 0.212 63 L C 2.289 179.080 176.870 -0.132 0.000 1.105 63 L CA 1.888 56.558 54.840 -0.284 0.000 0.775 63 L CB -1.080 40.737 42.059 -0.404 0.000 0.913 63 L HN 0.398 nan 8.230 nan 0.000 0.440 64 T N -3.447 111.024 114.554 -0.138 0.000 3.223 64 T HA 0.529 4.880 4.350 0.002 0.000 0.259 64 T C 0.707 175.390 174.700 -0.029 0.000 1.015 64 T CA -0.000 62.064 62.100 -0.060 0.000 0.908 64 T CB -0.279 68.556 68.868 -0.056 0.000 1.054 64 T HN 0.147 nan 8.240 nan 0.000 0.567 65 A N 2.411 125.237 122.820 0.010 0.000 2.448 65 A HA 0.441 4.762 4.320 0.002 0.000 0.239 65 A C 0.560 178.165 177.584 0.035 0.000 1.080 65 A CA -0.421 51.653 52.037 0.060 0.000 0.779 65 A CB -0.240 18.884 19.000 0.207 0.000 1.026 65 A HN 0.776 nan 8.150 nan 0.000 0.499 66 D N 0.329 120.740 120.400 0.020 0.000 2.346 66 D HA -0.008 4.633 4.640 0.002 0.000 0.236 66 D C 0.137 176.438 176.300 0.002 0.000 1.259 66 D CA 0.102 54.107 54.000 0.009 0.000 0.898 66 D CB 0.361 41.164 40.800 0.005 0.000 1.178 66 D HN 0.440 nan 8.370 nan 0.000 0.457 67 D N -0.242 120.159 120.400 0.001 0.000 2.389 67 D HA -0.143 4.498 4.640 0.002 0.000 0.221 67 D C 1.677 177.970 176.300 -0.011 0.000 0.974 67 D CA 0.605 54.604 54.000 -0.002 0.000 0.923 67 D CB -0.107 40.694 40.800 0.001 0.000 0.892 67 D HN 0.444 nan 8.370 nan 0.000 0.518 68 R N 0.306 120.794 120.500 -0.021 0.000 2.193 68 R HA -0.086 4.255 4.340 0.002 0.000 0.229 68 R C 2.285 178.553 176.300 -0.054 0.000 1.110 68 R CA 0.818 56.898 56.100 -0.033 0.000 0.988 68 R CB -0.081 30.195 30.300 -0.040 0.000 0.871 68 R HN 0.245 nan 8.270 nan 0.000 0.458 69 V N -1.917 117.959 119.914 -0.064 0.000 3.235 69 V HA 0.004 4.125 4.120 0.002 0.000 0.259 69 V C 1.212 177.289 176.094 -0.029 0.000 1.133 69 V CA 0.927 63.174 62.300 -0.089 0.000 1.128 69 V CB -0.270 31.471 31.823 -0.137 0.000 0.757 69 V HN 0.059 nan 8.190 nan 0.000 0.469 70 N N 2.207 120.901 118.700 -0.011 0.000 2.061 70 N HA -0.097 4.645 4.740 0.002 0.000 0.193 70 N C -0.592 174.919 175.510 0.000 0.000 1.030 70 N CA 2.533 55.584 53.050 0.002 0.000 0.856 70 N CB -1.871 36.617 38.487 0.002 0.000 1.023 70 N HN 0.460 nan 8.380 nan 0.000 0.424 71 P HA 0.102 nan 4.420 nan 0.000 0.233 71 P C 0.476 177.783 177.300 0.010 0.000 1.167 71 P CA 0.690 63.791 63.100 0.001 0.000 0.770 71 P CB 0.110 31.810 31.700 -0.000 0.000 0.837 72 C N -1.741 117.569 119.300 0.016 0.000 2.674 72 C HA 0.222 4.684 4.460 0.002 0.000 0.276 72 C C 0.944 175.991 174.990 0.095 0.000 1.300 72 C CA -0.103 58.955 59.018 0.066 0.000 1.732 72 C CB -0.390 27.370 27.740 0.033 0.000 2.076 72 C HN 0.088 nan 8.230 nan 0.000 0.548 73 I N 2.106 122.700 120.570 0.041 0.000 2.359 73 I HA 0.284 4.456 4.170 0.002 0.000 0.284 73 I C 1.267 177.370 176.117 -0.024 0.000 1.018 73 I CA 0.159 61.475 61.300 0.026 0.000 1.173 73 I CB 0.396 38.443 38.000 0.078 0.000 1.326 73 I HN 0.248 nan 8.210 nan 0.000 0.462 74 G N 4.546 113.288 108.800 -0.096 0.000 2.603 74 G HA2 0.337 4.299 3.960 0.002 0.000 0.214 74 G HA3 0.337 4.299 3.960 0.002 0.000 0.214 74 G C 0.608 175.456 174.900 -0.088 0.000 1.140 74 G CA 0.294 45.331 45.100 -0.106 0.000 0.800 74 G HN 0.704 nan 8.290 nan 0.000 0.533 75 G N -1.374 107.385 108.800 -0.069 0.000 2.720 75 G HA2 0.488 4.449 3.960 0.002 0.000 0.295 75 G HA3 0.488 4.449 3.960 0.002 0.000 0.295 75 G C -2.100 172.892 174.900 0.153 0.000 1.437 75 G CA -0.387 44.753 45.100 0.065 0.000 0.886 75 G HN 0.341 nan 8.290 nan 0.000 0.509 76 V N 1.593 121.650 119.914 0.238 0.000 2.569 76 V HA 0.430 4.552 4.120 0.002 0.000 0.301 76 V C -0.294 175.822 176.094 0.037 0.000 1.044 76 V CA -0.560 61.803 62.300 0.106 0.000 0.874 76 V CB 1.573 33.396 31.823 0.001 0.000 1.002 76 V HN 0.676 nan 8.190 nan 0.000 0.424 77 I N 5.938 126.519 120.570 0.019 0.000 2.315 77 I HA 0.459 4.630 4.170 0.002 0.000 0.291 77 I C -0.385 175.664 176.117 -0.114 0.000 1.006 77 I CA -0.192 61.039 61.300 -0.114 0.000 1.265 77 I CB 0.987 38.983 38.000 -0.007 0.000 1.387 77 I HN 0.349 nan 8.210 nan 0.000 0.475 78 L N 5.394 126.513 121.223 -0.174 0.000 2.322 78 L HA 0.531 4.873 4.340 0.002 0.000 0.269 78 L C -0.442 176.401 176.870 -0.045 0.000 1.012 78 L CA -0.790 53.983 54.840 -0.112 0.000 0.815 78 L CB 1.817 43.781 42.059 -0.158 0.000 1.295 78 L HN 0.390 nan 8.230 nan 0.000 0.438 79 F N -0.284 119.605 119.950 -0.103 0.000 2.371 79 F HA 0.222 4.750 4.527 0.002 0.000 0.329 79 F C 1.473 177.276 175.800 0.005 0.000 1.107 79 F CA -0.025 57.953 58.000 -0.036 0.000 1.137 79 F CB 0.851 39.856 39.000 0.009 0.000 1.214 79 F HN 0.536 nan 8.300 nan 0.000 0.536 80 H N 1.814 120.432 119.070 -0.754 0.000 2.272 80 H HA -0.263 4.294 4.556 0.002 0.000 0.289 80 H C 2.165 177.489 175.328 -0.008 0.000 1.100 80 H CA 2.712 58.551 56.048 -0.347 0.000 1.209 80 H CB -0.141 29.388 29.762 -0.388 0.000 1.348 80 H HN 0.827 nan 8.280 nan 0.000 0.481 81 E N -0.995 119.322 120.200 0.195 0.000 2.065 81 E HA -0.228 4.123 4.350 0.002 0.000 0.201 81 E C 1.983 178.720 176.600 0.229 0.000 1.016 81 E CA 2.217 58.812 56.400 0.324 0.000 0.818 81 E CB -0.163 29.804 29.700 0.445 0.000 0.749 81 E HN 0.635 nan 8.360 nan 0.000 0.453 82 T N 1.402 116.086 114.554 0.216 0.000 2.881 82 T HA -0.147 4.204 4.350 0.002 0.000 0.270 82 T C 1.748 176.514 174.700 0.111 0.000 1.068 82 T CA 0.940 63.161 62.100 0.202 0.000 1.131 82 T CB -0.227 68.706 68.868 0.109 0.000 0.871 82 T HN 0.132 nan 8.240 nan 0.000 0.479 83 L N 0.270 121.408 121.223 -0.142 0.000 2.265 83 L HA -0.014 4.327 4.340 0.002 0.000 0.215 83 L C 0.887 177.398 176.870 -0.598 0.000 1.117 83 L CA 1.564 56.150 54.840 -0.424 0.000 0.782 83 L CB -0.467 41.162 42.059 -0.717 0.000 0.914 83 L HN 0.285 nan 8.230 nan 0.000 0.441 84 Y N -1.074 119.199 120.300 -0.044 0.000 2.636 84 Y HA 0.369 4.920 4.550 0.002 0.000 0.260 84 Y C 0.686 176.555 175.900 -0.052 0.000 1.177 84 Y CA -0.661 57.406 58.100 -0.056 0.000 1.209 84 Y CB -0.172 38.238 38.460 -0.084 0.000 1.166 84 Y HN 0.229 nan 8.280 nan 0.000 0.531 85 Q N 0.460 120.271 119.800 0.017 0.000 2.195 85 Q HA 0.548 4.889 4.340 0.002 0.000 0.250 85 Q C -0.620 175.005 176.000 -0.625 0.000 0.988 85 Q CA -0.964 54.749 55.803 -0.149 0.000 0.911 85 Q CB 2.098 30.866 28.738 0.049 0.000 1.258 85 Q HN 0.139 nan 8.270 nan 0.000 0.475 86 K N -0.054 119.915 120.400 -0.718 0.000 2.385 86 K HA 0.661 4.982 4.320 0.002 0.000 0.248 86 K C -1.050 175.076 176.600 -0.790 0.000 0.955 86 K CA -0.711 55.110 56.287 -0.776 0.000 0.816 86 K CB 1.966 34.270 32.500 -0.327 0.000 1.250 86 K HN 0.640 nan 8.250 nan 0.000 0.434 87 A N 0.787 123.270 122.820 -0.561 0.000 2.327 87 A HA 0.079 4.401 4.320 0.002 0.000 0.255 87 A C 0.398 177.936 177.584 -0.075 0.000 1.099 87 A CA -0.116 51.831 52.037 -0.150 0.000 0.801 87 A CB 0.035 19.052 19.000 0.028 0.000 1.062 87 A HN 0.837 nan 8.150 nan 0.000 0.496 88 D N 0.125 120.532 120.400 0.012 0.000 2.265 88 D HA -0.149 4.492 4.640 0.002 0.000 0.208 88 D C 0.827 177.133 176.300 0.009 0.000 0.977 88 D CA 1.813 55.831 54.000 0.030 0.000 0.871 88 D CB -0.186 40.657 40.800 0.072 0.000 0.925 88 D HN 0.724 nan 8.370 nan 0.000 0.485 89 D N -1.291 119.108 120.400 -0.002 0.000 2.328 89 D HA 0.137 4.779 4.640 0.002 0.000 0.226 89 D C 1.554 177.841 176.300 -0.022 0.000 1.066 89 D CA 0.670 54.668 54.000 -0.004 0.000 0.861 89 D CB -0.069 40.733 40.800 0.002 0.000 0.912 89 D HN 0.177 nan 8.370 nan 0.000 0.521 90 G N 0.252 109.024 108.800 -0.046 0.000 2.199 90 G HA2 -0.336 3.625 3.960 0.002 0.000 0.254 90 G HA3 -0.336 3.625 3.960 0.002 0.000 0.254 90 G C 0.310 175.163 174.900 -0.079 0.000 0.982 90 G CA -0.131 44.933 45.100 -0.060 0.000 0.632 90 G HN 0.440 nan 8.290 nan 0.000 0.529 91 R N 1.288 121.743 120.500 -0.074 0.000 2.401 91 R HA 0.362 4.703 4.340 0.002 0.000 0.299 91 R C -2.413 173.810 176.300 -0.128 0.000 1.064 91 R CA -1.458 54.602 56.100 -0.067 0.000 1.000 91 R CB 0.467 30.751 30.300 -0.026 0.000 0.973 91 R HN 0.145 nan 8.270 nan 0.000 0.438 92 P HA -0.057 nan 4.420 nan 0.000 0.268 92 P C 0.187 177.449 177.300 -0.064 0.000 1.205 92 P CA 0.078 63.094 63.100 -0.140 0.000 0.771 92 P CB 0.353 32.012 31.700 -0.067 0.000 0.858 93 F N 3.770 123.678 119.950 -0.070 0.000 2.154 93 F HA -0.109 4.419 4.527 0.002 0.000 0.301 93 F C -0.544 175.200 175.800 -0.094 0.000 1.087 93 F CA 1.602 59.549 58.000 -0.088 0.000 1.274 93 F CB -2.603 36.333 39.000 -0.107 0.000 1.009 93 F HN 0.437 nan 8.300 nan 0.000 0.485 94 P HA -0.191 nan 4.420 nan 0.000 0.217 94 P C 1.723 179.033 177.300 0.017 0.000 1.150 94 P CA 1.501 64.603 63.100 0.003 0.000 0.832 94 P CB -0.146 31.521 31.700 -0.054 0.000 0.787 95 Q N -0.183 119.629 119.800 0.021 0.000 2.079 95 Q HA -0.106 4.235 4.340 0.002 0.000 0.200 95 Q C 1.873 177.892 176.000 0.032 0.000 0.974 95 Q CA 1.345 57.159 55.803 0.018 0.000 0.840 95 Q CB -0.400 28.342 28.738 0.007 0.000 0.898 95 Q HN 0.021 nan 8.270 nan 0.000 0.430 96 V N 1.043 120.993 119.914 0.060 0.000 2.343 96 V HA -0.287 3.834 4.120 0.002 0.000 0.247 96 V C 2.244 178.361 176.094 0.039 0.000 1.051 96 V CA 1.613 63.953 62.300 0.066 0.000 1.036 96 V CB -0.446 31.461 31.823 0.139 0.000 0.654 96 V HN 0.376 nan 8.190 nan 0.000 0.451 97 I N -0.479 120.110 120.570 0.032 0.000 2.163 97 I HA -0.237 3.934 4.170 0.002 0.000 0.240 97 I C 2.563 178.692 176.117 0.020 0.000 1.081 97 I CA 1.646 62.954 61.300 0.013 0.000 1.353 97 I CB -0.404 37.595 38.000 -0.001 0.000 1.054 97 I HN 0.231 nan 8.210 nan 0.000 0.407 98 K N 0.796 121.209 120.400 0.021 0.000 2.032 98 K HA -0.184 4.137 4.320 0.002 0.000 0.209 98 K C 2.186 178.797 176.600 0.019 0.000 1.048 98 K CA 1.988 58.288 56.287 0.022 0.000 0.927 98 K CB -0.375 32.137 32.500 0.020 0.000 0.712 98 K HN 0.399 nan 8.250 nan 0.000 0.441 99 S N 1.256 116.967 115.700 0.018 0.000 2.440 99 S HA -0.139 4.332 4.470 0.002 0.000 0.238 99 S C 1.449 176.057 174.600 0.015 0.000 1.010 99 S CA 1.141 59.350 58.200 0.016 0.000 0.972 99 S CB -0.152 63.058 63.200 0.016 0.000 0.774 99 S HN 0.239 nan 8.310 nan 0.000 0.501 100 K N 0.621 121.031 120.400 0.017 0.000 2.410 100 K HA 0.327 4.648 4.320 0.002 0.000 0.200 100 K C 1.095 177.704 176.600 0.014 0.000 1.023 100 K CA 0.309 56.605 56.287 0.015 0.000 1.149 100 K CB 0.078 32.589 32.500 0.018 0.000 0.859 100 K HN 0.509 nan 8.250 nan 0.000 0.514 101 G N 0.986 109.794 108.800 0.014 0.000 2.143 101 G HA2 -0.232 3.729 3.960 0.002 0.000 0.249 101 G HA3 -0.232 3.729 3.960 0.002 0.000 0.249 101 G C 0.271 175.179 174.900 0.014 0.000 0.981 101 G CA -0.122 44.985 45.100 0.012 0.000 0.665 101 G HN 0.476 nan 8.290 nan 0.000 0.528 102 G N -1.026 107.787 108.800 0.022 0.000 2.412 102 G HA2 0.690 4.651 3.960 0.002 0.000 0.318 102 G HA3 0.690 4.651 3.960 0.002 0.000 0.318 102 G C -0.089 174.845 174.900 0.055 0.000 1.146 102 G CA -0.083 45.036 45.100 0.032 0.000 0.882 102 G HN 0.858 nan 8.290 nan 0.000 0.501 103 V N 0.984 120.952 119.914 0.089 0.000 2.567 103 V HA 0.290 4.411 4.120 0.002 0.000 0.289 103 V C 0.298 176.553 176.094 0.268 0.000 1.049 103 V CA -0.605 61.794 62.300 0.165 0.000 0.969 103 V CB 1.573 33.495 31.823 0.166 0.000 0.995 103 V HN 0.468 nan 8.190 nan 0.000 0.471 104 V N 3.539 123.543 119.914 0.151 0.000 2.465 104 V HA 0.711 4.832 4.120 0.002 0.000 0.279 104 V C 0.740 176.610 176.094 -0.373 0.000 1.045 104 V CA 0.029 62.307 62.300 -0.036 0.000 0.938 104 V CB 1.277 33.049 31.823 -0.085 0.000 0.986 104 V HN 1.025 nan 8.190 nan 0.000 0.467 105 G N 3.495 111.790 108.800 -0.842 0.000 2.473 105 G HA2 0.742 4.703 3.960 0.002 0.000 0.321 105 G HA3 0.742 4.703 3.960 0.002 0.000 0.321 105 G C -1.599 172.831 174.900 -0.784 0.000 1.200 105 G CA -0.557 43.548 45.100 -1.659 0.000 0.963 105 G HN 0.601 nan 8.290 nan 0.000 0.483 106 I N 0.023 120.206 120.570 -0.646 0.000 2.569 106 I HA 0.461 4.632 4.170 0.002 0.000 0.290 106 I C -0.425 175.498 176.117 -0.323 0.000 1.088 106 I CA -1.305 59.692 61.300 -0.506 0.000 1.047 106 I CB 2.091 39.626 38.000 -0.776 0.000 1.237 106 I HN 0.308 nan 8.210 nan 0.000 0.421 107 K N 6.414 126.681 120.400 -0.221 0.000 2.339 107 K HA 0.279 4.600 4.320 0.002 0.000 0.286 107 K C 0.283 176.832 176.600 -0.087 0.000 1.050 107 K CA 0.280 56.517 56.287 -0.083 0.000 0.956 107 K CB 1.028 33.541 32.500 0.022 0.000 0.990 107 K HN 0.629 nan 8.250 nan 0.000 0.475 108 V N 0.127 120.055 119.914 0.023 0.000 3.604 108 V HA 0.102 4.223 4.120 0.002 0.000 0.277 108 V C 0.374 176.501 176.094 0.055 0.000 1.399 108 V CA 0.105 62.482 62.300 0.128 0.000 1.034 108 V CB -0.409 31.610 31.823 0.327 0.000 0.824 108 V HN 0.754 nan 8.190 nan 0.000 0.439 109 D N 0.932 121.209 120.400 -0.205 0.000 2.371 109 D HA 0.211 4.852 4.640 0.002 0.000 0.242 109 D C 0.237 176.296 176.300 -0.402 0.000 1.218 109 D CA -0.307 53.261 54.000 -0.720 0.000 0.945 109 D CB 0.603 40.562 40.800 -1.401 0.000 1.137 109 D HN 0.235 nan 8.370 nan 0.000 0.464 110 K N 0.414 120.555 120.400 -0.432 0.000 2.861 110 K HA 0.422 4.743 4.320 0.002 0.000 0.210 110 K C 0.083 176.568 176.600 -0.193 0.000 1.112 110 K CA -0.332 55.831 56.287 -0.207 0.000 1.076 110 K CB 0.618 33.049 32.500 -0.116 0.000 0.853 110 K HN 0.745 nan 8.250 nan 0.000 0.463 111 G N 0.742 109.390 108.800 -0.254 0.000 2.795 111 G HA2 -0.242 3.719 3.960 0.002 0.000 0.664 111 G HA3 -0.242 3.719 3.960 0.002 0.000 0.664 111 G C -0.209 174.577 174.900 -0.190 0.000 1.381 111 G CA -0.517 44.471 45.100 -0.187 0.000 0.853 111 G HN 0.203 nan 8.290 nan 0.000 0.545 112 V N -1.793 118.044 119.914 -0.129 0.000 3.036 112 V HA 0.896 5.018 4.120 0.002 0.000 0.308 112 V C 1.011 177.072 176.094 -0.055 0.000 1.070 112 V CA 0.106 62.352 62.300 -0.090 0.000 1.056 112 V CB 1.238 33.023 31.823 -0.064 0.000 1.084 112 V HN 2.304 nan 8.190 nan 0.000 0.471 113 V N -1.336 118.560 119.914 -0.030 0.000 2.971 113 V HA 0.719 4.841 4.120 0.002 0.000 0.309 113 V C -2.824 173.268 176.094 -0.002 0.000 1.130 113 V CA -2.198 60.093 62.300 -0.014 0.000 0.964 113 V CB 1.839 33.659 31.823 -0.006 0.000 1.029 113 V HN 0.895 nan 8.190 nan 0.000 0.427 114 P HA 0.273 nan 4.420 nan 0.000 0.271 114 P C -0.628 176.679 177.300 0.012 0.000 1.220 114 P CA 0.001 63.105 63.100 0.006 0.000 0.768 114 P CB 1.021 32.724 31.700 0.005 0.000 0.848 115 L N 3.033 124.265 121.223 0.015 0.000 2.283 115 L HA 0.332 4.673 4.340 0.002 0.000 0.287 115 L C 1.087 177.968 176.870 0.018 0.000 1.073 115 L CA -0.737 54.114 54.840 0.019 0.000 0.822 115 L CB 0.737 42.809 42.059 0.022 0.000 1.186 115 L HN 0.427 nan 8.230 nan 0.000 0.436 116 A N 2.788 125.619 122.820 0.017 0.000 2.511 116 A HA 0.449 4.770 4.320 0.002 0.000 0.242 116 A C 1.240 178.834 177.584 0.017 0.000 1.069 116 A CA 0.661 52.708 52.037 0.016 0.000 0.763 116 A CB 0.140 19.149 19.000 0.015 0.000 1.001 116 A HN 1.112 nan 8.150 nan 0.000 0.498 117 G N 1.162 109.973 108.800 0.018 0.000 2.157 117 G HA2 -0.120 3.841 3.960 0.002 0.000 0.248 117 G HA3 -0.120 3.841 3.960 0.002 0.000 0.248 117 G C 0.470 175.384 174.900 0.023 0.000 0.979 117 G CA 1.143 46.254 45.100 0.018 0.000 0.650 117 G HN 2.207 nan 8.290 nan 0.000 0.529 118 T N -2.627 111.942 114.554 0.025 0.000 2.940 118 T HA 0.567 4.919 4.350 0.002 0.000 0.288 118 T C 0.094 174.816 174.700 0.036 0.000 1.045 118 T CA -0.079 62.040 62.100 0.032 0.000 1.018 118 T CB 1.880 70.766 68.868 0.030 0.000 1.151 118 T HN 0.284 nan 8.240 nan 0.000 0.529 119 N N 0.093 118.821 118.700 0.046 0.000 2.968 119 N HA 0.348 5.089 4.740 0.002 0.000 0.271 119 N C 1.127 176.655 175.510 0.029 0.000 1.174 119 N CA 0.209 53.285 53.050 0.043 0.000 1.096 119 N CB -0.816 37.706 38.487 0.059 0.000 1.403 119 N HN 1.160 nan 8.380 nan 0.000 0.522 120 G N 1.520 110.334 108.800 0.022 0.000 2.198 120 G HA2 -0.280 3.681 3.960 0.002 0.000 0.260 120 G HA3 -0.280 3.681 3.960 0.002 0.000 0.260 120 G C -0.208 174.701 174.900 0.015 0.000 1.025 120 G CA 0.125 45.235 45.100 0.016 0.000 0.769 120 G HN 0.613 nan 8.290 nan 0.000 0.507 121 E N -0.018 120.193 120.200 0.018 0.000 2.280 121 E HA 0.640 4.991 4.350 0.002 0.000 0.264 121 E C 0.741 177.350 176.600 0.014 0.000 1.064 121 E CA 0.146 56.556 56.400 0.017 0.000 0.900 121 E CB 1.092 30.805 29.700 0.022 0.000 1.123 121 E HN 0.448 nan 8.360 nan 0.000 0.418 122 T N -1.944 112.617 114.554 0.012 0.000 2.864 122 T HA 0.572 4.924 4.350 0.002 0.000 0.289 122 T C -0.235 174.477 174.700 0.019 0.000 1.082 122 T CA -0.765 61.341 62.100 0.010 0.000 1.009 122 T CB 1.977 70.844 68.868 -0.002 0.000 1.234 122 T HN 0.382 nan 8.240 nan 0.000 0.526 123 T N -0.658 113.910 114.554 0.023 0.000 2.831 123 T HA 0.708 5.059 4.350 0.002 0.000 0.287 123 T C -1.147 173.574 174.700 0.036 0.000 1.070 123 T CA -0.443 61.685 62.100 0.047 0.000 1.010 123 T CB 1.695 70.599 68.868 0.061 0.000 1.264 123 T HN 0.867 nan 8.240 nan 0.000 0.532 124 T N 2.052 116.659 114.554 0.088 0.000 2.863 124 T HA 0.579 4.930 4.350 0.002 0.000 0.285 124 T C -0.711 174.037 174.700 0.080 0.000 1.009 124 T CA -0.728 61.366 62.100 -0.011 0.000 0.989 124 T CB 1.569 70.354 68.868 -0.139 0.000 1.004 124 T HN 0.722 nan 8.240 nan 0.000 0.455 125 Q N 0.658 120.401 119.800 -0.095 0.000 2.252 125 Q HA 0.783 5.124 4.340 0.002 0.000 0.256 125 Q C 0.450 176.364 176.000 -0.142 0.000 1.020 125 Q CA -1.078 54.734 55.803 0.015 0.000 0.913 125 Q CB 1.512 30.253 28.738 0.003 0.000 1.286 125 Q HN 0.862 nan 8.270 nan 0.000 0.480 126 G N -0.288 108.589 108.800 0.128 0.000 2.276 126 G HA2 -0.144 3.817 3.960 0.002 0.000 0.177 126 G HA3 -0.144 3.817 3.960 0.002 0.000 0.177 126 G C 0.295 175.454 174.900 0.431 0.000 1.017 126 G CA -0.010 45.179 45.100 0.148 0.000 0.750 126 G HN 0.485 nan 8.290 nan 0.000 0.506 127 L N 0.532 122.003 121.223 0.413 0.000 2.270 127 L HA 0.197 4.538 4.340 0.002 0.000 0.210 127 L C 0.495 177.464 176.870 0.165 0.000 1.104 127 L CA 0.209 55.213 54.840 0.273 0.000 0.804 127 L CB -0.233 41.931 42.059 0.175 0.000 0.937 127 L HN 0.050 nan 8.230 nan 0.000 0.450 128 D N 1.369 121.849 120.400 0.133 0.000 2.434 128 D HA 0.204 4.845 4.640 0.002 0.000 0.252 128 D C 1.239 177.582 176.300 0.073 0.000 1.185 128 D CA 1.111 55.162 54.000 0.084 0.000 0.886 128 D CB 0.771 41.608 40.800 0.062 0.000 1.148 128 D HN 0.283 nan 8.370 nan 0.000 0.483 129 G N 2.099 110.932 108.800 0.055 0.000 2.187 129 G HA2 -0.343 3.619 3.960 0.002 0.000 0.261 129 G HA3 -0.343 3.619 3.960 0.002 0.000 0.261 129 G C 0.988 175.921 174.900 0.055 0.000 1.000 129 G CA 0.548 45.671 45.100 0.039 0.000 0.718 129 G HN 0.513 nan 8.290 nan 0.000 0.519 130 L N 0.920 122.199 121.223 0.093 0.000 2.083 130 L HA 0.119 4.460 4.340 0.002 0.000 0.209 130 L C 2.701 179.629 176.870 0.098 0.000 1.083 130 L CA 3.030 57.950 54.840 0.133 0.000 0.752 130 L CB -0.796 41.376 42.059 0.189 0.000 0.899 130 L HN 0.372 nan 8.230 nan 0.000 0.433 131 S N -0.694 115.044 115.700 0.063 0.000 2.353 131 S HA -0.221 4.250 4.470 0.002 0.000 0.222 131 S C 1.863 176.479 174.600 0.027 0.000 1.035 131 S CA 1.605 59.831 58.200 0.043 0.000 1.025 131 S CB -0.232 62.984 63.200 0.028 0.000 0.902 131 S HN 0.597 nan 8.310 nan 0.000 0.440 132 E N 0.904 121.110 120.200 0.010 0.000 2.110 132 E HA -0.046 4.305 4.350 0.002 0.000 0.193 132 E C 2.332 178.898 176.600 -0.055 0.000 0.988 132 E CA 1.017 57.407 56.400 -0.017 0.000 0.804 132 E CB -0.187 29.499 29.700 -0.023 0.000 0.745 132 E HN 0.474 nan 8.360 nan 0.000 0.458 133 R N -0.399 120.065 120.500 -0.061 0.000 2.081 133 R HA -0.071 4.270 4.340 0.002 0.000 0.235 133 R C 2.357 178.558 176.300 -0.164 0.000 1.131 133 R CA 1.364 57.347 56.100 -0.196 0.000 0.960 133 R CB -0.602 29.645 30.300 -0.088 0.000 0.856 133 R HN 0.251 nan 8.270 nan 0.000 0.436 134 C N 0.097 119.440 119.300 0.071 0.000 2.429 134 C HA -0.041 4.420 4.460 0.002 0.000 0.277 134 C C 2.941 177.993 174.990 0.104 0.000 1.262 134 C CA 0.758 59.882 59.018 0.176 0.000 1.733 134 C CB -0.900 26.926 27.740 0.143 0.000 2.010 134 C HN 0.599 nan 8.230 nan 0.000 0.483 135 A N -0.155 122.689 122.820 0.040 0.000 1.933 135 A HA -0.254 4.067 4.320 0.002 0.000 0.218 135 A C 2.060 179.657 177.584 0.021 0.000 1.175 135 A CA 2.197 54.252 52.037 0.029 0.000 0.628 135 A CB -0.617 18.389 19.000 0.010 0.000 0.814 135 A HN 0.598 nan 8.150 nan 0.000 0.444 136 Q N -1.338 118.443 119.800 -0.033 0.000 2.083 136 Q HA -0.131 4.210 4.340 0.002 0.000 0.198 136 Q C 1.715 177.741 176.000 0.043 0.000 0.969 136 Q CA 1.798 57.575 55.803 -0.043 0.000 0.838 136 Q CB -0.545 28.104 28.738 -0.147 0.000 0.900 136 Q HN 0.673 nan 8.270 nan 0.000 0.436 137 Y N 0.369 120.714 120.300 0.075 0.000 2.224 137 Y HA -0.146 4.405 4.550 0.002 0.000 0.289 137 Y C 2.182 178.087 175.900 0.009 0.000 1.146 137 Y CA 1.492 59.617 58.100 0.041 0.000 1.182 137 Y CB -0.528 37.946 38.460 0.024 0.000 0.983 137 Y HN 0.122 nan 8.280 nan 0.000 0.524 138 K N 0.933 121.440 120.400 0.178 0.000 2.026 138 K HA -0.157 4.164 4.320 0.002 0.000 0.208 138 K C 1.825 178.471 176.600 0.077 0.000 1.048 138 K CA 1.689 58.038 56.287 0.103 0.000 0.929 138 K CB -0.187 32.362 32.500 0.081 0.000 0.713 138 K HN 0.152 nan 8.250 nan 0.000 0.439 139 K N 0.173 120.617 120.400 0.073 0.000 2.147 139 K HA -0.097 4.224 4.320 0.002 0.000 0.205 139 K C 0.611 177.250 176.600 0.065 0.000 1.049 139 K CA 1.362 57.684 56.287 0.058 0.000 0.936 139 K CB -0.009 32.520 32.500 0.048 0.000 0.722 139 K HN 0.228 nan 8.250 nan 0.000 0.446 140 D N -0.644 119.811 120.400 0.092 0.000 2.336 140 D HA 0.074 4.715 4.640 0.002 0.000 0.228 140 D C 0.926 177.230 176.300 0.006 0.000 1.120 140 D CA 0.515 54.561 54.000 0.077 0.000 0.839 140 D CB 0.857 41.752 40.800 0.159 0.000 0.932 140 D HN 0.421 nan 8.370 nan 0.000 0.509 141 G N 0.208 109.017 108.800 0.014 0.000 2.218 141 G HA2 -0.170 3.791 3.960 0.002 0.000 0.216 141 G HA3 -0.170 3.791 3.960 0.002 0.000 0.216 141 G C 0.531 175.415 174.900 -0.027 0.000 0.994 141 G CA -0.042 45.051 45.100 -0.012 0.000 0.637 141 G HN 0.570 nan 8.290 nan 0.000 0.505 142 A N 0.190 122.988 122.820 -0.036 0.000 2.327 142 A HA 0.660 4.982 4.320 0.002 0.000 0.283 142 A C 0.634 178.216 177.584 -0.003 0.000 1.127 142 A CA 0.488 52.474 52.037 -0.084 0.000 0.810 142 A CB 0.579 19.474 19.000 -0.176 0.000 1.066 142 A HN 0.111 nan 8.150 nan 0.000 0.492 143 D N 0.076 120.497 120.400 0.035 0.000 2.500 143 D HA 0.221 4.862 4.640 0.002 0.000 0.218 143 D C -0.462 175.981 176.300 0.238 0.000 1.140 143 D CA 0.807 54.888 54.000 0.136 0.000 0.830 143 D CB 0.439 41.338 40.800 0.164 0.000 1.055 143 D HN 0.531 nan 8.370 nan 0.000 0.512 144 F N -0.015 119.934 119.950 -0.001 0.000 2.662 144 F HA 0.796 5.324 4.527 0.002 0.000 0.312 144 F C -1.490 174.322 175.800 0.019 0.000 1.113 144 F CA -1.566 56.437 58.000 0.006 0.000 0.951 144 F CB 1.140 40.136 39.000 -0.006 0.000 1.344 144 F HN -0.188 nan 8.300 nan 0.000 0.462 145 A N 1.592 124.526 122.820 0.189 0.000 2.485 145 A HA 0.811 5.132 4.320 0.002 0.000 0.292 145 A C -1.642 176.115 177.584 0.289 0.000 1.147 145 A CA -1.031 51.077 52.037 0.118 0.000 0.750 145 A CB 2.047 21.192 19.000 0.242 0.000 1.331 145 A HN 0.951 nan 8.150 nan 0.000 0.419 146 K N 0.603 121.122 120.400 0.198 0.000 2.378 146 K HA 0.472 4.793 4.320 0.002 0.000 0.252 146 K C -2.064 174.596 176.600 0.101 0.000 0.931 146 K CA -0.430 55.963 56.287 0.178 0.000 0.794 146 K CB 1.672 34.224 32.500 0.087 0.000 1.181 146 K HN 0.746 nan 8.250 nan 0.000 0.425 147 W N 6.146 127.282 121.300 -0.273 0.000 3.036 147 W HA 0.326 4.987 4.660 0.002 0.000 0.337 147 W C -1.821 174.514 176.519 -0.306 0.000 1.055 147 W CA -0.611 56.423 57.345 -0.518 0.000 1.248 147 W CB 1.264 29.831 29.460 -1.489 0.000 1.335 147 W HN 0.691 nan 8.180 nan 0.000 0.446 148 R N 5.275 125.639 120.500 -0.227 0.000 2.255 148 R HA 0.606 4.947 4.340 0.002 0.000 0.326 148 R C -1.127 175.116 176.300 -0.096 0.000 0.986 148 R CA 0.021 56.066 56.100 -0.093 0.000 0.847 148 R CB 0.794 31.039 30.300 -0.092 0.000 1.111 148 R HN 0.425 nan 8.270 nan 0.000 0.452 149 C N 3.996 123.324 119.300 0.046 0.000 2.391 149 C HA 0.611 5.072 4.460 0.002 0.000 0.339 149 C C -0.485 174.517 174.990 0.020 0.000 1.205 149 C CA -0.549 58.503 59.018 0.057 0.000 1.937 149 C CB 1.514 29.328 27.740 0.123 0.000 2.341 149 C HN 0.567 nan 8.230 nan 0.000 0.516 150 V N 4.554 124.472 119.914 0.008 0.000 2.531 150 V HA 0.566 4.687 4.120 0.002 0.000 0.301 150 V C -0.413 175.686 176.094 0.009 0.000 1.034 150 V CA -0.312 61.990 62.300 0.004 0.000 0.865 150 V CB 1.415 33.233 31.823 -0.010 0.000 0.995 150 V HN 0.686 nan 8.190 nan 0.000 0.424 151 L N 3.908 125.137 121.223 0.009 0.000 2.354 151 L HA 0.702 5.043 4.340 0.002 0.000 0.269 151 L C -0.420 176.452 176.870 0.002 0.000 1.005 151 L CA -0.707 54.137 54.840 0.007 0.000 0.819 151 L CB 2.419 44.482 42.059 0.006 0.000 1.311 151 L HN 0.535 nan 8.230 nan 0.000 0.423 152 K N 2.081 122.480 120.400 -0.002 0.000 2.378 152 K HA 0.583 4.904 4.320 0.002 0.000 0.252 152 K C -1.201 175.378 176.600 -0.035 0.000 0.931 152 K CA -0.613 55.668 56.287 -0.009 0.000 0.794 152 K CB 1.888 34.391 32.500 0.005 0.000 1.181 152 K HN 0.493 nan 8.250 nan 0.000 0.425 153 I N 3.412 123.928 120.570 -0.091 0.000 2.352 153 I HA 0.312 4.484 4.170 0.002 0.000 0.290 153 I C 0.619 176.687 176.117 -0.082 0.000 1.036 153 I CA 0.007 61.206 61.300 -0.168 0.000 1.336 153 I CB 1.268 38.954 38.000 -0.523 0.000 1.407 153 I HN 0.781 nan 8.210 nan 0.000 0.497 154 G N 3.965 112.741 108.800 -0.042 0.000 2.870 154 G HA2 0.204 4.166 3.960 0.002 0.000 0.299 154 G HA3 0.204 4.166 3.960 0.002 0.000 0.299 154 G C 0.174 175.051 174.900 -0.038 0.000 1.324 154 G CA -0.328 44.758 45.100 -0.024 0.000 0.808 154 G HN 0.561 nan 8.290 nan 0.000 0.535 155 E N -1.114 119.019 120.200 -0.112 0.000 2.110 155 E HA -0.104 4.247 4.350 0.002 0.000 0.193 155 E C 0.924 177.461 176.600 -0.106 0.000 0.988 155 E CA 1.238 57.517 56.400 -0.201 0.000 0.804 155 E CB -0.034 29.397 29.700 -0.448 0.000 0.745 155 E HN 0.631 nan 8.360 nan 0.000 0.458 156 H N -1.111 117.969 119.070 0.016 0.000 2.649 156 H HA 0.174 4.732 4.556 0.002 0.000 0.258 156 H C -0.610 174.728 175.328 0.016 0.000 1.165 156 H CA -0.059 55.999 56.048 0.017 0.000 1.006 156 H CB 0.931 30.703 29.762 0.016 0.000 1.743 156 H HN 0.012 nan 8.280 nan 0.000 0.609 157 T N -1.166 113.445 114.554 0.095 0.000 2.906 157 T HA 0.370 4.721 4.350 0.002 0.000 0.295 157 T C -3.130 171.588 174.700 0.030 0.000 1.061 157 T CA -2.505 59.630 62.100 0.057 0.000 1.000 157 T CB 3.003 71.891 68.868 0.034 0.000 1.103 157 T HN -0.162 nan 8.240 nan 0.000 0.486 158 P HA 0.241 nan 4.420 nan 0.000 0.280 158 P C 0.153 177.479 177.300 0.043 0.000 1.244 158 P CA -0.251 62.867 63.100 0.029 0.000 0.784 158 P CB 0.897 32.606 31.700 0.016 0.000 0.913 159 S N 1.949 117.675 115.700 0.044 0.000 2.624 159 S HA 0.348 4.820 4.470 0.002 0.000 0.263 159 S C 1.635 176.254 174.600 0.031 0.000 1.287 159 S CA -0.039 58.186 58.200 0.043 0.000 0.990 159 S CB 0.438 63.662 63.200 0.040 0.000 0.950 159 S HN 0.512 nan 8.310 nan 0.000 0.561 160 A N 0.633 123.470 122.820 0.028 0.000 1.940 160 A HA -0.055 4.266 4.320 0.002 0.000 0.219 160 A C 2.036 179.631 177.584 0.019 0.000 1.176 160 A CA 1.674 53.724 52.037 0.022 0.000 0.631 160 A CB -1.058 17.954 19.000 0.020 0.000 0.814 160 A HN 0.950 nan 8.150 nan 0.000 0.446 161 L N -0.274 120.961 121.223 0.020 0.000 2.017 161 L HA -0.021 4.321 4.340 0.002 0.000 0.208 161 L C 2.629 179.511 176.870 0.021 0.000 1.073 161 L CA 2.304 57.156 54.840 0.020 0.000 0.745 161 L CB -0.930 41.141 42.059 0.020 0.000 0.894 161 L HN 0.319 nan 8.230 nan 0.000 0.432 162 A N -0.130 122.704 122.820 0.022 0.000 1.902 162 A HA -0.185 4.136 4.320 0.002 0.000 0.217 162 A C 2.281 179.875 177.584 0.017 0.000 1.181 162 A CA 2.187 54.237 52.037 0.022 0.000 0.623 162 A CB -0.916 18.097 19.000 0.023 0.000 0.818 162 A HN 0.541 nan 8.150 nan 0.000 0.443 163 I N -0.982 119.596 120.570 0.014 0.000 2.142 163 I HA -0.273 3.899 4.170 0.002 0.000 0.240 163 I C 2.777 178.895 176.117 0.002 0.000 1.078 163 I CA 1.680 62.984 61.300 0.006 0.000 1.343 163 I CB -0.350 37.653 38.000 0.004 0.000 1.046 163 I HN 0.399 nan 8.210 nan 0.000 0.405 164 M N 0.906 120.510 119.600 0.007 0.000 2.086 164 M HA -0.244 4.237 4.480 0.002 0.000 0.261 164 M C 2.239 178.543 176.300 0.008 0.000 1.067 164 M CA 2.161 57.465 55.300 0.007 0.000 1.116 164 M CB -0.659 31.949 32.600 0.013 0.000 1.348 164 M HN 0.177 nan 8.290 nan 0.000 0.407 165 E N 0.697 120.906 120.200 0.015 0.000 2.072 165 E HA -0.156 4.195 4.350 0.002 0.000 0.191 165 E C 1.623 178.235 176.600 0.020 0.000 0.985 165 E CA 1.820 58.233 56.400 0.021 0.000 0.801 165 E CB -0.506 29.212 29.700 0.030 0.000 0.750 165 E HN 0.555 nan 8.360 nan 0.000 0.452 166 N N 0.023 118.736 118.700 0.021 0.000 2.188 166 N HA -0.094 4.647 4.740 0.002 0.000 0.184 166 N C 1.632 177.135 175.510 -0.011 0.000 1.018 166 N CA 1.263 54.331 53.050 0.030 0.000 0.858 166 N CB -0.186 38.321 38.487 0.033 0.000 0.989 166 N HN 0.320 nan 8.380 nan 0.000 0.426 167 A N 1.280 124.080 122.820 -0.034 0.000 1.898 167 A HA -0.154 4.167 4.320 0.002 0.000 0.216 167 A C 2.118 179.631 177.584 -0.119 0.000 1.181 167 A CA 1.540 53.531 52.037 -0.078 0.000 0.620 167 A CB -0.702 18.261 19.000 -0.062 0.000 0.819 167 A HN 0.299 nan 8.150 nan 0.000 0.442 168 N N -0.472 118.177 118.700 -0.085 0.000 2.142 168 N HA -0.117 4.624 4.740 0.002 0.000 0.186 168 N C 1.520 176.904 175.510 -0.210 0.000 1.023 168 N CA 1.465 54.440 53.050 -0.125 0.000 0.852 168 N CB -0.261 38.221 38.487 -0.009 0.000 0.998 168 N HN 0.136 nan 8.380 nan 0.000 0.424 169 V N 0.368 120.212 119.914 -0.118 0.000 2.515 169 V HA -0.081 4.040 4.120 0.002 0.000 0.250 169 V C 1.975 177.865 176.094 -0.340 0.000 1.058 169 V CA 1.190 63.405 62.300 -0.141 0.000 1.064 169 V CB -0.338 31.519 31.823 0.057 0.000 0.675 169 V HN 0.356 nan 8.190 nan 0.000 0.461 170 L N -0.157 120.899 121.223 -0.280 0.000 2.093 170 L HA -0.094 4.247 4.340 0.002 0.000 0.208 170 L C 2.699 179.404 176.870 -0.275 0.000 1.085 170 L CA 1.520 56.180 54.840 -0.300 0.000 0.755 170 L CB -0.713 41.250 42.059 -0.161 0.000 0.904 170 L HN 0.419 nan 8.230 nan 0.000 0.435 171 A N -0.426 122.169 122.820 -0.375 0.000 1.898 171 A HA -0.148 4.173 4.320 0.002 0.000 0.216 171 A C 2.368 179.656 177.584 -0.494 0.000 1.181 171 A CA 1.013 52.761 52.037 -0.481 0.000 0.620 171 A CB -0.313 18.226 19.000 -0.768 0.000 0.819 171 A HN 0.205 nan 8.150 nan 0.000 0.442 172 R N -1.190 119.005 120.500 -0.508 0.000 2.073 172 R HA -0.168 4.173 4.340 0.002 0.000 0.234 172 R C 2.117 178.266 176.300 -0.251 0.000 1.134 172 R CA 1.874 57.803 56.100 -0.284 0.000 0.952 172 R CB -1.272 28.915 30.300 -0.189 0.000 0.850 172 R HN 0.784 nan 8.270 nan 0.000 0.433 173 Y N 1.085 121.063 120.300 -0.538 0.000 2.165 173 Y HA -0.205 4.346 4.550 0.002 0.000 0.286 173 Y C 2.151 177.865 175.900 -0.310 0.000 1.155 173 Y CA 1.520 59.270 58.100 -0.583 0.000 1.164 173 Y CB -0.544 37.168 38.460 -1.247 0.000 0.978 173 Y HN 0.055 nan 8.280 nan 0.000 0.513 174 A N -0.327 122.085 122.820 -0.680 0.000 1.902 174 A HA -0.192 4.129 4.320 0.002 0.000 0.217 174 A C 2.539 179.926 177.584 -0.328 0.000 1.181 174 A CA 1.957 53.625 52.037 -0.615 0.000 0.623 174 A CB -1.504 17.287 19.000 -0.349 0.000 0.818 174 A HN 0.570 nan 8.150 nan 0.000 0.443 175 S N -0.337 115.239 115.700 -0.206 0.000 2.359 175 S HA -0.141 4.330 4.470 0.002 0.000 0.224 175 S C 1.916 176.471 174.600 -0.075 0.000 1.035 175 S CA 1.566 59.719 58.200 -0.077 0.000 1.018 175 S CB -0.524 62.677 63.200 0.002 0.000 0.876 175 S HN 0.483 nan 8.310 nan 0.000 0.448 176 I N 0.817 121.327 120.570 -0.100 0.000 2.226 176 I HA -0.202 3.969 4.170 0.002 0.000 0.245 176 I C 2.587 178.667 176.117 -0.062 0.000 1.100 176 I CA 0.850 62.117 61.300 -0.055 0.000 1.374 176 I CB -0.561 37.423 38.000 -0.027 0.000 1.057 176 I HN 0.424 nan 8.210 nan 0.000 0.413 177 C N 0.445 119.656 119.300 -0.149 0.000 2.436 177 C HA -0.183 4.279 4.460 0.002 0.000 0.277 177 C C 2.853 177.809 174.990 -0.057 0.000 1.241 177 C CA 0.914 59.862 59.018 -0.117 0.000 1.721 177 C CB -1.085 26.494 27.740 -0.269 0.000 2.043 177 C HN 0.515 nan 8.230 nan 0.000 0.472 178 Q N -0.202 119.556 119.800 -0.069 0.000 2.226 178 Q HA -0.200 4.141 4.340 0.002 0.000 0.204 178 Q C 2.194 178.197 176.000 0.005 0.000 0.975 178 Q CA 1.033 56.831 55.803 -0.008 0.000 0.866 178 Q CB -0.267 28.482 28.738 0.018 0.000 0.915 178 Q HN 0.676 nan 8.270 nan 0.000 0.440 179 Q N 0.106 119.904 119.800 -0.003 0.000 2.369 179 Q HA -0.012 4.330 4.340 0.002 0.000 0.206 179 Q C 0.755 176.761 176.000 0.010 0.000 0.963 179 Q CA 0.747 56.553 55.803 0.004 0.000 0.894 179 Q CB 0.185 28.925 28.738 0.005 0.000 0.965 179 Q HN 0.412 nan 8.270 nan 0.000 0.475 180 N N -0.752 117.958 118.700 0.016 0.000 2.234 180 N HA 0.110 4.852 4.740 0.002 0.000 0.227 180 N C 0.353 175.886 175.510 0.038 0.000 1.151 180 N CA 0.596 53.663 53.050 0.028 0.000 0.865 180 N CB 1.416 39.927 38.487 0.040 0.000 1.066 180 N HN 0.242 nan 8.380 nan 0.000 0.515 181 G N 1.209 110.030 108.800 0.034 0.000 2.160 181 G HA2 -0.230 3.731 3.960 0.002 0.000 0.251 181 G HA3 -0.230 3.731 3.960 0.002 0.000 0.251 181 G C -0.113 174.823 174.900 0.061 0.000 1.008 181 G CA -0.117 45.010 45.100 0.045 0.000 0.724 181 G HN 0.244 nan 8.290 nan 0.000 0.514 182 I N 0.952 121.556 120.570 0.057 0.000 2.339 182 I HA 0.329 4.500 4.170 0.002 0.000 0.290 182 I C 0.789 176.945 176.117 0.065 0.000 0.994 182 I CA -1.171 60.174 61.300 0.075 0.000 1.191 182 I CB 1.567 39.613 38.000 0.076 0.000 1.343 182 I HN -0.142 nan 8.210 nan 0.000 0.458 183 V N 9.631 129.613 119.914 0.113 0.000 2.415 183 V HA 0.134 4.255 4.120 0.002 0.000 0.267 183 V C -1.813 174.337 176.094 0.095 0.000 1.042 183 V CA -1.039 61.313 62.300 0.087 0.000 1.000 183 V CB 0.695 32.566 31.823 0.080 0.000 1.015 183 V HN 0.563 nan 8.190 nan 0.000 0.478 184 P HA 0.323 nan 4.420 nan 0.000 0.286 184 P C -0.578 176.771 177.300 0.082 0.000 1.269 184 P CA -0.242 62.821 63.100 -0.061 0.000 0.787 184 P CB 1.214 32.632 31.700 -0.470 0.000 0.920 185 I N 3.858 124.583 120.570 0.259 0.000 2.304 185 I HA 0.143 4.314 4.170 0.002 0.000 0.291 185 I C 0.370 176.633 176.117 0.243 0.000 1.018 185 I CA -0.962 60.446 61.300 0.181 0.000 1.260 185 I CB 1.480 39.594 38.000 0.191 0.000 1.390 185 I HN 0.030 nan 8.210 nan 0.000 0.475 186 V N 6.743 126.730 119.914 0.122 0.000 2.427 186 V HA 0.103 4.224 4.120 0.002 0.000 0.268 186 V C 0.438 176.557 176.094 0.043 0.000 1.046 186 V CA -0.201 62.157 62.300 0.096 0.000 0.970 186 V CB 0.838 32.633 31.823 -0.048 0.000 1.001 186 V HN 0.714 nan 8.190 nan 0.000 0.476 187 E N 7.938 128.181 120.200 0.072 0.000 2.376 187 E HA 0.334 4.685 4.350 0.002 0.000 0.236 187 E C -2.549 174.078 176.600 0.044 0.000 0.962 187 E CA -1.850 54.580 56.400 0.051 0.000 0.768 187 E CB 1.555 31.297 29.700 0.070 0.000 1.236 187 E HN 0.479 nan 8.360 nan 0.000 0.431 188 P HA 0.162 nan 4.420 nan 0.000 0.219 188 P C -0.789 176.522 177.300 0.019 0.000 1.847 188 P CA -0.320 62.785 63.100 0.010 0.000 1.110 188 P CB 0.163 31.848 31.700 -0.025 0.000 1.839 189 E N 3.454 123.671 120.200 0.029 0.000 2.299 189 E HA 0.185 4.536 4.350 0.002 0.000 0.272 189 E C -0.654 175.963 176.600 0.028 0.000 1.043 189 E CA -0.458 55.962 56.400 0.034 0.000 0.895 189 E CB 0.341 30.063 29.700 0.035 0.000 1.011 189 E HN 0.356 nan 8.360 nan 0.000 0.432 190 I N 6.429 127.020 120.570 0.034 0.000 2.312 190 I HA 0.154 4.325 4.170 0.002 0.000 0.290 190 I C 0.124 176.263 176.117 0.038 0.000 1.008 190 I CA -0.651 60.663 61.300 0.024 0.000 1.226 190 I CB 0.809 38.820 38.000 0.019 0.000 1.371 190 I HN 0.479 nan 8.210 nan 0.000 0.468 191 L N 8.421 129.663 121.223 0.032 0.000 2.483 191 L HA 0.115 4.457 4.340 0.002 0.000 0.276 191 L C -1.074 175.855 176.870 0.097 0.000 1.213 191 L CA -0.957 53.911 54.840 0.047 0.000 0.843 191 L CB 0.158 42.237 42.059 0.034 0.000 1.107 191 L HN 0.471 nan 8.230 nan 0.000 0.487 192 P HA 0.030 nan 4.420 nan 0.000 0.255 192 P C -0.346 177.090 177.300 0.227 0.000 1.248 192 P CA -0.081 63.126 63.100 0.179 0.000 0.807 192 P CB 0.119 31.879 31.700 0.099 0.000 1.150 193 D N 1.080 121.583 120.400 0.172 0.000 2.533 193 D HA 0.358 4.999 4.640 0.002 0.000 0.236 193 D C 1.324 177.781 176.300 0.261 0.000 1.137 193 D CA 1.845 55.944 54.000 0.166 0.000 0.867 193 D CB -0.077 40.779 40.800 0.093 0.000 1.170 193 D HN 0.267 nan 8.370 nan 0.000 0.474 194 G N 2.020 110.926 108.800 0.177 0.000 2.371 194 G HA2 0.051 4.013 3.960 0.002 0.000 0.663 194 G HA3 0.051 4.013 3.960 0.002 0.000 0.663 194 G C -0.644 174.254 174.900 -0.003 0.000 1.311 194 G CA -0.263 44.939 45.100 0.170 0.000 0.985 194 G HN 0.518 nan 8.290 nan 0.000 0.566 195 D N -0.754 119.659 120.400 0.021 0.000 2.463 195 D HA 0.103 4.744 4.640 0.002 0.000 0.224 195 D C 0.877 177.142 176.300 -0.058 0.000 1.174 195 D CA 0.080 54.046 54.000 -0.057 0.000 0.829 195 D CB -0.670 40.124 40.800 -0.009 0.000 0.993 195 D HN 0.825 nan 8.370 nan 0.000 0.497 196 H N 0.015 119.108 119.070 0.038 0.000 2.679 196 H HA 0.347 4.904 4.556 0.002 0.000 0.369 196 H C -0.123 175.237 175.328 0.053 0.000 1.178 196 H CA -0.260 55.812 56.048 0.039 0.000 1.419 196 H CB 0.648 30.431 29.762 0.036 0.000 1.458 196 H HN 0.051 nan 8.280 nan 0.000 0.605 197 D N 0.822 121.299 120.400 0.128 0.000 2.529 197 D HA 0.027 4.669 4.640 0.002 0.000 0.273 197 D C 1.368 177.684 176.300 0.027 0.000 1.197 197 D CA -0.879 53.183 54.000 0.103 0.000 1.070 197 D CB 0.783 41.702 40.800 0.198 0.000 1.134 197 D HN 0.407 nan 8.370 nan 0.000 0.590 198 L N -0.236 120.856 121.223 -0.217 0.000 2.017 198 L HA -0.082 4.260 4.340 0.002 0.000 0.208 198 L C 2.008 178.846 176.870 -0.053 0.000 1.073 198 L CA 1.886 56.525 54.840 -0.334 0.000 0.745 198 L CB -0.665 40.860 42.059 -0.889 0.000 0.894 198 L HN 0.400 nan 8.230 nan 0.000 0.432 199 K N -0.979 119.426 120.400 0.008 0.000 2.097 199 K HA -0.228 4.093 4.320 0.002 0.000 0.206 199 K C 2.277 178.943 176.600 0.110 0.000 1.049 199 K CA 1.416 57.742 56.287 0.066 0.000 0.933 199 K CB -0.177 32.348 32.500 0.042 0.000 0.717 199 K HN 0.145 nan 8.250 nan 0.000 0.442 200 R N 1.233 121.797 120.500 0.106 0.000 2.081 200 R HA -0.119 4.222 4.340 0.002 0.000 0.235 200 R C 2.311 178.700 176.300 0.148 0.000 1.131 200 R CA 1.577 57.751 56.100 0.123 0.000 0.960 200 R CB -1.089 29.287 30.300 0.127 0.000 0.856 200 R HN 0.304 nan 8.270 nan 0.000 0.436 201 C N 0.278 119.670 119.300 0.154 0.000 2.429 201 C HA -0.045 4.416 4.460 0.002 0.000 0.277 201 C C 2.647 177.701 174.990 0.108 0.000 1.262 201 C CA 1.270 60.359 59.018 0.120 0.000 1.733 201 C CB -0.900 26.932 27.740 0.154 0.000 2.010 201 C HN 0.673 nan 8.230 nan 0.000 0.483 202 Q N -1.441 118.433 119.800 0.123 0.000 2.084 202 Q HA -0.233 4.108 4.340 0.002 0.000 0.202 202 Q C 2.067 178.152 176.000 0.141 0.000 0.978 202 Q CA 2.091 57.971 55.803 0.128 0.000 0.844 202 Q CB -0.465 28.367 28.738 0.158 0.000 0.898 202 Q HN 0.862 nan 8.270 nan 0.000 0.426 203 Y N 0.275 120.605 120.300 0.050 0.000 2.114 203 Y HA -0.262 4.289 4.550 0.002 0.000 0.284 203 Y C 2.068 177.987 175.900 0.032 0.000 1.143 203 Y CA 1.796 59.922 58.100 0.043 0.000 1.135 203 Y CB -0.382 38.100 38.460 0.037 0.000 0.980 203 Y HN -0.065 nan 8.280 nan 0.000 0.499 204 V N -0.527 119.472 119.914 0.142 0.000 2.343 204 V HA -0.343 3.778 4.120 0.002 0.000 0.247 204 V C 2.262 178.342 176.094 -0.024 0.000 1.051 204 V CA 2.425 64.746 62.300 0.036 0.000 1.036 204 V CB -1.173 30.678 31.823 0.046 0.000 0.654 204 V HN 0.493 nan 8.190 nan 0.000 0.451 205 T N -0.438 114.121 114.554 0.008 0.000 2.746 205 T HA -0.221 4.130 4.350 0.002 0.000 0.267 205 T C 1.820 176.512 174.700 -0.013 0.000 1.039 205 T CA 1.775 63.882 62.100 0.011 0.000 1.142 205 T CB -0.249 68.644 68.868 0.043 0.000 0.866 205 T HN 0.598 nan 8.240 nan 0.000 0.444 206 E N 0.518 120.694 120.200 -0.040 0.000 2.077 206 E HA -0.126 4.225 4.350 0.002 0.000 0.193 206 E C 2.408 178.950 176.600 -0.097 0.000 0.989 206 E CA 0.778 57.143 56.400 -0.059 0.000 0.800 206 E CB 0.036 29.690 29.700 -0.077 0.000 0.746 206 E HN 0.216 nan 8.360 nan 0.000 0.452 207 K N 0.434 120.725 120.400 -0.181 0.000 2.097 207 K HA -0.066 4.255 4.320 0.002 0.000 0.205 207 K C 2.189 178.748 176.600 -0.069 0.000 1.050 207 K CA 0.611 56.802 56.287 -0.161 0.000 0.938 207 K CB -0.510 31.851 32.500 -0.233 0.000 0.718 207 K HN 0.062 nan 8.250 nan 0.000 0.442 208 V N 1.828 121.712 119.914 -0.049 0.000 2.358 208 V HA -0.173 3.948 4.120 0.002 0.000 0.246 208 V C 2.397 178.483 176.094 -0.014 0.000 1.047 208 V CA 1.319 63.604 62.300 -0.025 0.000 1.035 208 V CB -0.401 31.412 31.823 -0.016 0.000 0.658 208 V HN 0.175 nan 8.190 nan 0.000 0.452 209 L N 0.009 121.239 121.223 0.012 0.000 2.141 209 L HA -0.108 4.233 4.340 0.002 0.000 0.209 209 L C 2.678 179.632 176.870 0.140 0.000 1.094 209 L CA 1.341 56.227 54.840 0.076 0.000 0.763 209 L CB -0.752 41.373 42.059 0.111 0.000 0.908 209 L HN 0.367 nan 8.230 nan 0.000 0.437 210 A N 0.096 122.962 122.820 0.076 0.000 1.930 210 A HA -0.099 4.222 4.320 0.002 0.000 0.217 210 A C 2.518 180.139 177.584 0.061 0.000 1.175 210 A CA 1.574 53.660 52.037 0.081 0.000 0.627 210 A CB -0.480 18.535 19.000 0.026 0.000 0.815 210 A HN 0.385 nan 8.150 nan 0.000 0.443 211 A N -0.645 122.185 122.820 0.016 0.000 1.897 211 A HA 0.088 4.410 4.320 0.002 0.000 0.215 211 A C 2.196 179.758 177.584 -0.037 0.000 1.181 211 A CA 1.502 53.536 52.037 -0.005 0.000 0.620 211 A CB -0.809 18.181 19.000 -0.015 0.000 0.821 211 A HN 0.322 nan 8.150 nan 0.000 0.443 212 V N -1.340 118.523 119.914 -0.084 0.000 2.295 212 V HA -0.285 3.836 4.120 0.002 0.000 0.246 212 V C 2.365 178.267 176.094 -0.321 0.000 1.049 212 V CA 2.042 64.207 62.300 -0.225 0.000 1.024 212 V CB -0.983 30.644 31.823 -0.327 0.000 0.648 212 V HN 0.668 nan 8.190 nan 0.000 0.447 213 Y N 0.131 120.414 120.300 -0.027 0.000 2.373 213 Y HA -0.116 4.435 4.550 0.002 0.000 0.293 213 Y C 2.381 178.277 175.900 -0.006 0.000 1.129 213 Y CA 1.528 59.616 58.100 -0.020 0.000 1.226 213 Y CB -0.295 38.155 38.460 -0.018 0.000 1.000 213 Y HN 0.167 nan 8.280 nan 0.000 0.549 214 K N 0.777 121.231 120.400 0.089 0.000 2.097 214 K HA -0.057 4.265 4.320 0.002 0.000 0.205 214 K C 2.131 178.753 176.600 0.037 0.000 1.050 214 K CA 1.345 57.669 56.287 0.062 0.000 0.938 214 K CB -0.560 31.966 32.500 0.044 0.000 0.718 214 K HN 0.143 nan 8.250 nan 0.000 0.442 215 A N 0.803 123.627 122.820 0.007 0.000 1.898 215 A HA -0.067 4.255 4.320 0.002 0.000 0.216 215 A C 2.218 179.823 177.584 0.034 0.000 1.181 215 A CA 1.472 53.526 52.037 0.027 0.000 0.620 215 A CB -0.690 18.280 19.000 -0.050 0.000 0.819 215 A HN 0.313 nan 8.150 nan 0.000 0.442 216 L N -0.518 120.676 121.223 -0.048 0.000 2.079 216 L HA -0.183 4.158 4.340 0.002 0.000 0.210 216 L C 2.951 179.848 176.870 0.044 0.000 1.081 216 L CA 1.627 56.447 54.840 -0.034 0.000 0.752 216 L CB -0.495 41.520 42.059 -0.074 0.000 0.896 216 L HN 0.552 nan 8.230 nan 0.000 0.433 217 S N -0.195 115.541 115.700 0.060 0.000 2.355 217 S HA -0.194 4.277 4.470 0.002 0.000 0.222 217 S C 1.602 176.191 174.600 -0.019 0.000 1.031 217 S CA 1.554 59.790 58.200 0.060 0.000 0.993 217 S CB -0.179 63.065 63.200 0.073 0.000 0.859 217 S HN 0.386 nan 8.310 nan 0.000 0.453 218 D N 0.569 120.947 120.400 -0.037 0.000 2.182 218 D HA -0.080 4.561 4.640 0.002 0.000 0.201 218 D C 1.351 177.387 176.300 -0.441 0.000 0.986 218 D CA 1.116 55.016 54.000 -0.167 0.000 0.847 218 D CB -0.476 40.276 40.800 -0.081 0.000 0.942 218 D HN 0.621 nan 8.370 nan 0.000 0.467 219 H N -0.149 118.737 119.070 -0.308 0.000 2.524 219 H HA 0.036 4.593 4.556 0.002 0.000 0.280 219 H C -0.016 175.163 175.328 -0.248 0.000 1.018 219 H CA 0.179 56.040 56.048 -0.312 0.000 1.165 219 H CB 0.126 29.799 29.762 -0.147 0.000 1.411 219 H HN 0.281 nan 8.280 nan 0.000 0.569 220 H N -0.713 118.416 119.070 0.098 0.000 2.826 220 H HA -0.149 4.408 4.556 0.002 0.000 0.306 220 H C 0.164 175.549 175.328 0.095 0.000 1.235 220 H CA 0.306 56.403 56.048 0.081 0.000 1.150 220 H CB -2.138 27.660 29.762 0.060 0.000 1.409 220 H HN 0.276 nan 8.280 nan 0.000 0.420 221 I N 0.757 121.422 120.570 0.157 0.000 2.529 221 I HA -0.028 4.143 4.170 0.002 0.000 0.284 221 I C 1.120 177.347 176.117 0.185 0.000 1.082 221 I CA -0.483 60.894 61.300 0.129 0.000 1.406 221 I CB -0.006 38.021 38.000 0.044 0.000 1.405 221 I HN 0.147 nan 8.210 nan 0.000 0.548 222 Y N 6.635 126.961 120.300 0.043 0.000 2.600 222 Y HA 0.237 4.789 4.550 0.002 0.000 0.351 222 Y C 0.833 176.758 175.900 0.042 0.000 1.042 222 Y CA -0.250 57.877 58.100 0.044 0.000 1.333 222 Y CB 0.468 38.948 38.460 0.033 0.000 1.172 222 Y HN 0.507 nan 8.280 nan 0.000 0.517 223 L N 3.244 124.384 121.223 -0.138 0.000 2.079 223 L HA -0.202 4.139 4.340 0.002 0.000 0.210 223 L C 1.591 178.261 176.870 -0.333 0.000 1.081 223 L CA 1.455 56.202 54.840 -0.154 0.000 0.752 223 L CB -0.180 41.861 42.059 -0.030 0.000 0.896 223 L HN 0.529 nan 8.230 nan 0.000 0.433 224 E N 0.256 120.050 120.200 -0.677 0.000 2.265 224 E HA -0.114 4.237 4.350 0.002 0.000 0.196 224 E C 1.748 178.062 176.600 -0.477 0.000 0.996 224 E CA 0.993 57.049 56.400 -0.573 0.000 0.832 224 E CB -0.215 29.119 29.700 -0.611 0.000 0.756 224 E HN 0.424 nan 8.360 nan 0.000 0.491 225 G N 0.455 108.900 108.800 -0.591 0.000 3.609 225 G HA2 0.135 4.096 3.960 0.002 0.000 0.280 225 G HA3 0.135 4.096 3.960 0.002 0.000 0.280 225 G C 0.018 174.877 174.900 -0.068 0.000 1.155 225 G CA 0.314 45.352 45.100 -0.103 0.000 0.876 225 G HN 0.230 nan 8.290 nan 0.000 0.535 226 T N -2.452 112.027 114.554 -0.126 0.000 2.838 226 T HA 0.773 5.124 4.350 0.002 0.000 0.292 226 T C -0.879 173.753 174.700 -0.113 0.000 1.113 226 T CA -0.831 61.217 62.100 -0.088 0.000 1.008 226 T CB 2.234 71.063 68.868 -0.063 0.000 1.259 226 T HN -0.046 nan 8.240 nan 0.000 0.520 227 L N 0.429 121.595 121.223 -0.096 0.000 2.376 227 L HA 0.751 5.092 4.340 0.002 0.000 0.258 227 L C -1.502 175.308 176.870 -0.100 0.000 1.013 227 L CA -1.342 53.418 54.840 -0.134 0.000 0.822 227 L CB 2.289 44.241 42.059 -0.177 0.000 1.388 227 L HN 0.655 nan 8.230 nan 0.000 0.413 228 L N 2.070 123.203 121.223 -0.150 0.000 2.341 228 L HA 0.473 4.814 4.340 0.002 0.000 0.278 228 L C -0.599 176.158 176.870 -0.187 0.000 1.005 228 L CA -0.133 54.625 54.840 -0.138 0.000 0.818 228 L CB 1.391 43.362 42.059 -0.148 0.000 1.259 228 L HN 0.532 nan 8.230 nan 0.000 0.418 229 K N 7.186 127.519 120.400 -0.111 0.000 2.540 229 K HA 0.541 4.862 4.320 0.002 0.000 0.218 229 K C -2.790 173.785 176.600 -0.041 0.000 1.017 229 K CA -1.504 54.731 56.287 -0.086 0.000 1.029 229 K CB 0.990 33.484 32.500 -0.009 0.000 1.348 229 K HN 0.419 nan 8.250 nan 0.000 0.508 230 P HA 0.201 nan 4.420 nan 0.000 0.288 230 P C -1.242 176.155 177.300 0.162 0.000 1.297 230 P CA -0.756 62.360 63.100 0.026 0.000 0.864 230 P CB 1.007 32.699 31.700 -0.013 0.000 1.237 231 N N 0.618 119.412 118.700 0.157 0.000 2.513 231 N HA 0.175 4.916 4.740 0.002 0.000 0.274 231 N C 0.185 175.839 175.510 0.240 0.000 1.189 231 N CA -0.296 52.863 53.050 0.182 0.000 0.975 231 N CB 0.480 39.033 38.487 0.111 0.000 1.157 231 N HN 0.387 nan 8.380 nan 0.000 0.465 232 M N 0.528 120.236 119.600 0.180 0.000 2.198 232 M HA 0.116 4.598 4.480 0.002 0.000 0.315 232 M C -0.058 176.273 176.300 0.051 0.000 1.134 232 M CA -0.591 54.732 55.300 0.039 0.000 1.171 232 M CB 0.885 33.386 32.600 -0.164 0.000 1.413 232 M HN 0.227 nan 8.290 nan 0.000 0.467 233 V N 1.721 121.650 119.914 0.025 0.000 2.368 233 V HA 0.331 4.452 4.120 0.002 0.000 0.266 233 V C 0.290 176.380 176.094 -0.006 0.000 1.045 233 V CA -0.179 62.141 62.300 0.033 0.000 0.899 233 V CB 0.203 32.052 31.823 0.044 0.000 1.006 233 V HN 0.997 nan 8.190 nan 0.000 0.470 234 T N 4.199 118.755 114.554 0.004 0.000 2.883 234 T HA 0.666 5.017 4.350 0.002 0.000 0.296 234 T C -3.039 171.629 174.700 -0.053 0.000 1.117 234 T CA -2.068 60.008 62.100 -0.041 0.000 1.006 234 T CB 2.662 71.530 68.868 -0.001 0.000 1.191 234 T HN 0.368 nan 8.240 nan 0.000 0.508 235 P HA 0.327 nan 4.420 nan 0.000 0.274 235 P C 0.630 177.831 177.300 -0.164 0.000 1.256 235 P CA -0.053 62.957 63.100 -0.150 0.000 0.795 235 P CB 0.109 31.756 31.700 -0.088 0.000 1.038 236 G N -0.411 108.087 108.800 -0.504 0.000 2.630 236 G HA2 -0.116 3.845 3.960 0.002 0.000 0.236 236 G HA3 -0.116 3.845 3.960 0.002 0.000 0.236 236 G C 0.849 175.647 174.900 -0.170 0.000 1.248 236 G CA 0.128 44.820 45.100 -0.679 0.000 0.844 236 G HN 0.685 nan 8.290 nan 0.000 0.588 237 H N 0.606 119.600 119.070 -0.128 0.000 2.456 237 H HA 0.074 4.631 4.556 0.002 0.000 0.296 237 H C 2.091 177.389 175.328 -0.051 0.000 1.079 237 H CA 1.930 57.946 56.048 -0.053 0.000 1.322 237 H CB 0.248 30.001 29.762 -0.016 0.000 1.388 237 H HN 0.438 nan 8.280 nan 0.000 0.538 238 A N -0.653 122.094 122.820 -0.122 0.000 2.594 238 A HA 0.233 4.554 4.320 0.002 0.000 0.287 238 A C 0.228 177.747 177.584 -0.108 0.000 1.227 238 A CA -0.111 51.840 52.037 -0.143 0.000 0.952 238 A CB -1.020 17.942 19.000 -0.063 0.000 1.161 238 A HN 0.444 nan 8.150 nan 0.000 0.524 239 C N 0.428 119.659 119.300 -0.115 0.000 2.648 239 C HA 0.320 4.782 4.460 0.002 0.000 0.419 239 C C 2.072 177.038 174.990 -0.039 0.000 1.352 239 C CA 0.938 59.916 59.018 -0.067 0.000 1.816 239 C CB -0.441 27.278 27.740 -0.035 0.000 2.598 239 C HN 0.655 nan 8.230 nan 0.000 0.598 240 T N 2.940 117.476 114.554 -0.031 0.000 2.737 240 T HA -0.123 4.228 4.350 0.002 0.000 0.265 240 T C 0.854 175.522 174.700 -0.054 0.000 1.038 240 T CA 1.105 63.180 62.100 -0.041 0.000 1.144 240 T CB -0.213 68.633 68.868 -0.036 0.000 0.866 240 T HN 0.847 nan 8.240 nan 0.000 0.434 241 Q N 1.477 121.247 119.800 -0.050 0.000 2.364 241 Q HA 0.080 4.421 4.340 0.002 0.000 0.267 241 Q C -0.657 175.227 176.000 -0.193 0.000 0.999 241 Q CA 0.123 55.833 55.803 -0.155 0.000 0.886 241 Q CB 0.441 29.068 28.738 -0.185 0.000 1.243 241 Q HN 0.038 nan 8.270 nan 0.000 0.415 242 K N 2.640 122.843 120.400 -0.328 0.000 2.208 242 K HA 0.432 4.753 4.320 0.002 0.000 0.247 242 K C -1.274 175.042 176.600 -0.473 0.000 0.953 242 K CA -0.471 55.681 56.287 -0.225 0.000 0.837 242 K CB 1.207 33.627 32.500 -0.133 0.000 1.131 242 K HN 0.486 nan 8.250 nan 0.000 0.431 243 Y N -1.147 119.117 120.300 -0.060 0.000 2.609 243 Y HA 0.278 4.829 4.550 0.002 0.000 0.342 243 Y C 0.628 176.461 175.900 -0.113 0.000 1.058 243 Y CA -0.927 57.142 58.100 -0.052 0.000 1.055 243 Y CB 1.765 40.217 38.460 -0.014 0.000 1.292 243 Y HN 0.608 nan 8.280 nan 0.000 0.476 244 S N -0.546 115.195 115.700 0.069 0.000 2.693 244 S HA 0.254 4.726 4.470 0.002 0.000 0.276 244 S C 0.447 175.000 174.600 -0.078 0.000 1.192 244 S CA -0.592 57.560 58.200 -0.080 0.000 0.994 244 S CB 0.664 63.861 63.200 -0.004 0.000 1.012 244 S HN 0.747 nan 8.310 nan 0.000 0.550 245 H N 0.662 119.771 119.070 0.064 0.000 2.423 245 H HA -0.004 4.553 4.556 0.002 0.000 0.297 245 H C 1.563 176.908 175.328 0.030 0.000 1.075 245 H CA 1.700 57.772 56.048 0.040 0.000 1.342 245 H CB -0.231 29.549 29.762 0.030 0.000 1.395 245 H HN 0.682 nan 8.280 nan 0.000 0.530 246 E N 0.948 121.229 120.200 0.136 0.000 2.106 246 E HA -0.102 4.249 4.350 0.002 0.000 0.192 246 E C 2.178 178.813 176.600 0.058 0.000 0.984 246 E CA 0.717 57.166 56.400 0.082 0.000 0.806 246 E CB -0.028 29.716 29.700 0.073 0.000 0.750 246 E HN 0.576 nan 8.360 nan 0.000 0.458 247 E N -0.021 120.246 120.200 0.112 0.000 2.107 247 E HA -0.082 4.269 4.350 0.002 0.000 0.191 247 E C 2.024 178.679 176.600 0.092 0.000 0.982 247 E CA 0.625 57.136 56.400 0.186 0.000 0.809 247 E CB -0.063 29.828 29.700 0.318 0.000 0.756 247 E HN 0.244 nan 8.360 nan 0.000 0.459 248 I N 1.064 121.668 120.570 0.058 0.000 2.226 248 I HA -0.270 3.901 4.170 0.002 0.000 0.245 248 I C 2.514 178.610 176.117 -0.035 0.000 1.100 248 I CA 0.935 62.237 61.300 0.003 0.000 1.374 248 I CB -0.267 37.748 38.000 0.024 0.000 1.057 248 I HN 0.098 nan 8.210 nan 0.000 0.413 249 A N 0.278 123.082 122.820 -0.027 0.000 1.902 249 A HA -0.273 4.048 4.320 0.002 0.000 0.217 249 A C 2.265 179.787 177.584 -0.102 0.000 1.181 249 A CA 1.965 53.969 52.037 -0.055 0.000 0.623 249 A CB -0.578 18.410 19.000 -0.020 0.000 0.818 249 A HN 0.389 nan 8.150 nan 0.000 0.443 250 M N 0.258 119.741 119.600 -0.195 0.000 2.086 250 M HA 0.005 4.486 4.480 0.002 0.000 0.261 250 M C 2.153 178.180 176.300 -0.453 0.000 1.067 250 M CA 1.779 56.833 55.300 -0.411 0.000 1.116 250 M CB -0.700 31.453 32.600 -0.746 0.000 1.348 250 M HN 0.358 nan 8.290 nan 0.000 0.407 251 A N -1.196 121.418 122.820 -0.344 0.000 1.902 251 A HA -0.146 4.176 4.320 0.002 0.000 0.217 251 A C 2.197 179.778 177.584 -0.005 0.000 1.181 251 A CA 2.311 54.315 52.037 -0.055 0.000 0.623 251 A CB -1.398 17.676 19.000 0.123 0.000 0.818 251 A HN 0.578 nan 8.150 nan 0.000 0.443 252 T N -0.335 114.208 114.554 -0.019 0.000 2.701 252 T HA -0.111 4.241 4.350 0.002 0.000 0.263 252 T C 1.900 176.647 174.700 0.079 0.000 1.040 252 T CA 1.659 63.779 62.100 0.033 0.000 1.147 252 T CB -0.489 68.364 68.868 -0.024 0.000 0.865 252 T HN 0.149 nan 8.240 nan 0.000 0.426 253 V N 1.659 121.609 119.914 0.060 0.000 2.407 253 V HA -0.180 3.941 4.120 0.002 0.000 0.248 253 V C 2.782 178.947 176.094 0.119 0.000 1.055 253 V CA 1.950 64.328 62.300 0.129 0.000 1.049 253 V CB -1.205 30.677 31.823 0.098 0.000 0.662 253 V HN 0.538 nan 8.190 nan 0.000 0.455 254 T N 0.470 115.047 114.554 0.038 0.000 2.708 254 T HA -0.150 4.201 4.350 0.002 0.000 0.266 254 T C 2.098 176.852 174.700 0.090 0.000 1.037 254 T CA 1.639 63.771 62.100 0.053 0.000 1.146 254 T CB -0.426 68.455 68.868 0.021 0.000 0.865 254 T HN 0.573 nan 8.240 nan 0.000 0.435 255 A N 1.234 124.104 122.820 0.083 0.000 1.902 255 A HA 0.004 4.325 4.320 0.002 0.000 0.217 255 A C 2.311 179.934 177.584 0.066 0.000 1.181 255 A CA 1.226 53.308 52.037 0.075 0.000 0.623 255 A CB -0.842 18.200 19.000 0.070 0.000 0.818 255 A HN 0.475 nan 8.150 nan 0.000 0.443 256 L N -1.375 119.888 121.223 0.065 0.000 2.093 256 L HA -0.151 4.190 4.340 0.002 0.000 0.208 256 L C 2.828 179.805 176.870 0.179 0.000 1.085 256 L CA 1.338 56.168 54.840 -0.016 0.000 0.755 256 L CB -0.461 41.477 42.059 -0.202 0.000 0.904 256 L HN 0.340 nan 8.230 nan 0.000 0.435 257 R N -0.032 120.659 120.500 0.320 0.000 2.120 257 R HA -0.105 4.236 4.340 0.002 0.000 0.234 257 R C 2.128 178.533 176.300 0.176 0.000 1.123 257 R CA 1.036 57.333 56.100 0.328 0.000 0.975 257 R CB -0.125 30.290 30.300 0.192 0.000 0.866 257 R HN 0.328 nan 8.270 nan 0.000 0.446 258 R N -0.511 120.061 120.500 0.120 0.000 2.313 258 R HA 0.012 4.354 4.340 0.002 0.000 0.199 258 R C 1.140 177.471 176.300 0.053 0.000 0.958 258 R CA 1.351 57.497 56.100 0.076 0.000 1.047 258 R CB 0.450 30.790 30.300 0.066 0.000 0.955 258 R HN 0.330 nan 8.270 nan 0.000 0.481 259 T N -5.241 109.342 114.554 0.047 0.000 3.100 259 T HA 0.144 4.496 4.350 0.002 0.000 0.255 259 T C 0.362 174.990 174.700 -0.119 0.000 0.893 259 T CA -0.318 61.786 62.100 0.007 0.000 0.882 259 T CB 0.340 69.231 68.868 0.039 0.000 1.266 259 T HN -0.165 nan 8.240 nan 0.000 0.528 260 V N 4.322 124.153 119.914 -0.139 0.000 2.368 260 V HA 0.428 4.549 4.120 0.002 0.000 0.266 260 V C -2.558 173.501 176.094 -0.057 0.000 1.045 260 V CA -2.059 60.003 62.300 -0.396 0.000 0.899 260 V CB 0.663 32.153 31.823 -0.555 0.000 1.006 260 V HN 0.218 nan 8.190 nan 0.000 0.470 261 P HA 0.134 nan 4.420 nan 0.000 0.266 261 P C -2.037 175.337 177.300 0.123 0.000 1.195 261 P CA -1.031 62.029 63.100 -0.066 0.000 0.768 261 P CB 0.177 31.790 31.700 -0.145 0.000 0.838 262 P HA -0.210 nan 4.420 nan 0.000 0.218 262 P C 1.145 178.461 177.300 0.027 0.000 1.146 262 P CA 1.634 64.700 63.100 -0.057 0.000 0.813 262 P CB -0.276 31.337 31.700 -0.144 0.000 0.778 263 A N -0.758 122.071 122.820 0.015 0.000 2.019 263 A HA -0.078 4.243 4.320 0.002 0.000 0.219 263 A C 1.083 178.658 177.584 -0.015 0.000 1.164 263 A CA 0.744 52.775 52.037 -0.009 0.000 0.644 263 A CB -1.321 17.663 19.000 -0.028 0.000 0.805 263 A HN 0.045 nan 8.150 nan 0.000 0.449 264 V N 1.182 121.120 119.914 0.040 0.000 2.540 264 V HA -0.014 4.107 4.120 0.002 0.000 0.297 264 V C 1.677 177.779 176.094 0.014 0.000 1.024 264 V CA 0.899 63.200 62.300 0.002 0.000 1.105 264 V CB 0.589 32.382 31.823 -0.049 0.000 0.938 264 V HN 0.552 nan 8.190 nan 0.000 0.482 265 T N 3.672 118.151 114.554 -0.125 0.000 2.788 265 T HA 0.102 4.453 4.350 0.002 0.000 0.268 265 T C 0.741 175.334 174.700 -0.177 0.000 1.044 265 T CA 1.458 63.411 62.100 -0.245 0.000 1.139 265 T CB -0.019 68.568 68.868 -0.468 0.000 0.867 265 T HN 0.981 nan 8.240 nan 0.000 0.454 266 G N -0.577 108.124 108.800 -0.165 0.000 2.601 266 G HA2 0.508 4.469 3.960 0.002 0.000 0.291 266 G HA3 0.508 4.469 3.960 0.002 0.000 0.291 266 G C -2.052 172.693 174.900 -0.258 0.000 1.456 266 G CA -0.650 44.353 45.100 -0.162 0.000 0.804 266 G HN 0.069 nan 8.290 nan 0.000 0.499 267 V N 1.189 120.911 119.914 -0.320 0.000 2.409 267 V HA 0.616 4.737 4.120 0.002 0.000 0.291 267 V C 0.173 175.955 176.094 -0.520 0.000 1.020 267 V CA -0.418 61.577 62.300 -0.508 0.000 0.848 267 V CB 1.508 32.881 31.823 -0.751 0.000 0.990 267 V HN 1.060 nan 8.190 nan 0.000 0.430 268 T N 1.943 116.235 114.554 -0.437 0.000 3.042 268 T HA 0.566 4.917 4.350 0.002 0.000 0.356 268 T C -0.432 174.141 174.700 -0.211 0.000 1.233 268 T CA -0.408 61.503 62.100 -0.315 0.000 1.038 268 T CB -0.275 68.443 68.868 -0.250 0.000 1.089 268 T HN 0.131 nan 8.240 nan 0.000 0.531 269 F N 3.436 123.388 119.950 0.003 0.000 2.607 269 F HA 0.309 4.837 4.527 0.002 0.000 0.374 269 F C 0.861 176.804 175.800 0.239 0.000 1.104 269 F CA -1.159 56.909 58.000 0.114 0.000 1.296 269 F CB 0.152 39.261 39.000 0.181 0.000 1.085 269 F HN 0.546 nan 8.300 nan 0.000 0.584 270 L N 0.519 121.984 121.223 0.403 0.000 2.375 270 L HA 0.465 4.806 4.340 0.002 0.000 0.271 270 L C 0.921 177.986 176.870 0.325 0.000 1.107 270 L CA -0.241 54.800 54.840 0.335 0.000 0.806 270 L CB 0.666 42.839 42.059 0.189 0.000 1.146 270 L HN 0.599 nan 8.230 nan 0.000 0.447 271 S N 0.532 116.356 115.700 0.207 0.000 2.406 271 S HA 0.077 4.548 4.470 0.002 0.000 0.228 271 S C 1.509 176.068 174.600 -0.068 0.000 1.020 271 S CA 0.333 58.446 58.200 -0.145 0.000 0.965 271 S CB -1.061 61.956 63.200 -0.305 0.000 0.798 271 S HN 1.634 nan 8.310 nan 0.000 0.488 272 G N 1.345 110.148 108.800 0.004 0.000 2.283 272 G HA2 0.059 4.020 3.960 0.002 0.000 0.280 272 G HA3 0.059 4.020 3.960 0.002 0.000 0.280 272 G C 1.015 175.887 174.900 -0.046 0.000 1.029 272 G CA 0.514 45.612 45.100 -0.005 0.000 0.840 272 G HN 1.760 nan 8.290 nan 0.000 0.505 273 G N -2.050 106.713 108.800 -0.063 0.000 2.179 273 G HA2 -0.273 3.689 3.960 0.002 0.000 0.260 273 G HA3 -0.273 3.689 3.960 0.002 0.000 0.260 273 G C 0.459 175.312 174.900 -0.079 0.000 0.977 273 G CA 1.037 46.089 45.100 -0.079 0.000 0.641 273 G HN 1.138 nan 8.290 nan 0.000 0.533 274 Q N 0.864 120.609 119.800 -0.092 0.000 2.454 274 Q HA 0.487 4.828 4.340 0.002 0.000 0.247 274 Q C 1.141 177.082 176.000 -0.098 0.000 1.028 274 Q CA 0.372 56.126 55.803 -0.083 0.000 0.910 274 Q CB 0.751 29.420 28.738 -0.114 0.000 1.276 274 Q HN 0.687 nan 8.270 nan 0.000 0.489 275 S N 0.289 115.954 115.700 -0.059 0.000 2.614 275 S HA 0.041 4.512 4.470 0.002 0.000 0.265 275 S C 0.706 175.252 174.600 -0.089 0.000 1.303 275 S CA -0.592 57.577 58.200 -0.051 0.000 1.000 275 S CB 0.857 64.050 63.200 -0.011 0.000 0.935 275 S HN 0.654 nan 8.310 nan 0.000 0.551 276 E N 0.633 120.793 120.200 -0.067 0.000 2.070 276 E HA -0.197 4.155 4.350 0.002 0.000 0.197 276 E C 1.835 178.386 176.600 -0.082 0.000 1.004 276 E CA 1.378 57.730 56.400 -0.080 0.000 0.805 276 E CB -0.112 29.569 29.700 -0.032 0.000 0.744 276 E HN 0.634 nan 8.360 nan 0.000 0.451 277 E N 0.688 120.868 120.200 -0.033 0.000 2.046 277 E HA -0.182 4.169 4.350 0.002 0.000 0.190 277 E C 2.029 178.613 176.600 -0.027 0.000 0.982 277 E CA 0.901 57.302 56.400 0.001 0.000 0.800 277 E CB -0.109 29.613 29.700 0.038 0.000 0.756 277 E HN 0.160 nan 8.360 nan 0.000 0.449 278 E N 1.016 121.198 120.200 -0.030 0.000 2.070 278 E HA -0.166 4.185 4.350 0.002 0.000 0.197 278 E C 1.856 178.407 176.600 -0.082 0.000 1.004 278 E CA 1.696 58.080 56.400 -0.028 0.000 0.805 278 E CB -0.318 29.393 29.700 0.018 0.000 0.744 278 E HN 0.185 nan 8.360 nan 0.000 0.451 279 A N -0.302 122.432 122.820 -0.144 0.000 1.972 279 A HA -0.149 4.173 4.320 0.002 0.000 0.219 279 A C 2.397 179.928 177.584 -0.088 0.000 1.169 279 A CA 1.892 53.794 52.037 -0.225 0.000 0.635 279 A CB -0.551 18.093 19.000 -0.594 0.000 0.810 279 A HN 0.302 nan 8.150 nan 0.000 0.446 280 S N -0.302 115.331 115.700 -0.112 0.000 2.377 280 S HA 0.003 4.474 4.470 0.002 0.000 0.223 280 S C 1.789 176.351 174.600 -0.064 0.000 1.030 280 S CA 1.162 59.260 58.200 -0.170 0.000 0.970 280 S CB -0.397 62.535 63.200 -0.446 0.000 0.830 280 S HN 0.549 nan 8.310 nan 0.000 0.473 281 I N 2.297 122.850 120.570 -0.029 0.000 2.252 281 I HA -0.182 3.989 4.170 0.002 0.000 0.245 281 I C 2.091 178.124 176.117 -0.139 0.000 1.102 281 I CA 0.870 62.121 61.300 -0.082 0.000 1.385 281 I CB -0.433 37.351 38.000 -0.361 0.000 1.064 281 I HN 0.227 nan 8.210 nan 0.000 0.414 282 N N 0.811 119.433 118.700 -0.131 0.000 2.120 282 N HA -0.161 4.581 4.740 0.002 0.000 0.188 282 N C 1.828 177.300 175.510 -0.065 0.000 1.024 282 N CA 1.126 54.139 53.050 -0.062 0.000 0.852 282 N CB -0.404 38.060 38.487 -0.038 0.000 1.003 282 N HN 0.205 nan 8.380 nan 0.000 0.424 283 L N 1.633 122.837 121.223 -0.031 0.000 2.083 283 L HA -0.085 4.256 4.340 0.002 0.000 0.209 283 L C 1.804 178.697 176.870 0.037 0.000 1.083 283 L CA 1.619 56.464 54.840 0.008 0.000 0.752 283 L CB -1.041 41.088 42.059 0.117 0.000 0.899 283 L HN 0.097 nan 8.230 nan 0.000 0.433 284 N N -0.375 118.352 118.700 0.046 0.000 2.120 284 N HA -0.154 4.587 4.740 0.002 0.000 0.188 284 N C 1.827 177.368 175.510 0.053 0.000 1.024 284 N CA 1.567 54.664 53.050 0.078 0.000 0.852 284 N CB -0.236 38.338 38.487 0.144 0.000 1.003 284 N HN 0.458 nan 8.380 nan 0.000 0.424 285 A N 0.349 123.186 122.820 0.029 0.000 1.933 285 A HA -0.065 4.257 4.320 0.002 0.000 0.218 285 A C 2.265 179.862 177.584 0.022 0.000 1.175 285 A CA 1.024 53.080 52.037 0.030 0.000 0.628 285 A CB -0.733 18.295 19.000 0.047 0.000 0.814 285 A HN 0.415 nan 8.150 nan 0.000 0.444 286 I N -0.031 120.542 120.570 0.004 0.000 2.226 286 I HA -0.242 3.929 4.170 0.002 0.000 0.245 286 I C 2.024 178.185 176.117 0.073 0.000 1.100 286 I CA 1.127 62.435 61.300 0.013 0.000 1.374 286 I CB -0.340 37.629 38.000 -0.052 0.000 1.057 286 I HN 0.367 nan 8.210 nan 0.000 0.413 287 N N 0.756 119.505 118.700 0.083 0.000 2.409 287 N HA -0.095 4.646 4.740 0.002 0.000 0.179 287 N C 1.436 176.984 175.510 0.063 0.000 1.032 287 N CA 0.845 53.951 53.050 0.093 0.000 0.898 287 N CB 0.101 38.647 38.487 0.098 0.000 0.971 287 N HN 0.437 nan 8.380 nan 0.000 0.441 288 K N 0.228 120.657 120.400 0.049 0.000 2.379 288 K HA 0.089 4.410 4.320 0.002 0.000 0.194 288 K C 0.573 177.187 176.600 0.024 0.000 1.031 288 K CA -0.211 56.096 56.287 0.035 0.000 1.037 288 K CB 0.281 32.801 32.500 0.032 0.000 0.824 288 K HN 0.028 nan 8.250 nan 0.000 0.516 289 C N 4.498 123.812 119.300 0.024 0.000 2.517 289 C HA 0.028 4.490 4.460 0.002 0.000 0.403 289 C C -1.115 173.877 174.990 0.003 0.000 1.467 289 C CA -1.516 57.505 59.018 0.006 0.000 1.542 289 C CB 0.082 27.824 27.740 0.004 0.000 2.482 289 C HN 0.342 nan 8.230 nan 0.000 0.610 290 P HA 0.044 nan 4.420 nan 0.000 0.279 290 P C -0.304 176.985 177.300 -0.020 0.000 1.451 290 P CA 0.849 63.942 63.100 -0.011 0.000 0.783 290 P CB -0.255 31.438 31.700 -0.012 0.000 1.490 291 L N -0.373 120.839 121.223 -0.018 0.000 2.322 291 L HA 0.424 4.765 4.340 0.002 0.000 0.269 291 L C 0.677 177.528 176.870 -0.032 0.000 1.012 291 L CA -1.471 53.354 54.840 -0.025 0.000 0.815 291 L CB 1.904 43.951 42.059 -0.020 0.000 1.295 291 L HN -0.123 nan 8.230 nan 0.000 0.438 292 L N 2.097 123.284 121.223 -0.060 0.000 2.410 292 L HA 0.166 4.508 4.340 0.002 0.000 0.273 292 L C -0.719 176.042 176.870 -0.181 0.000 1.144 292 L CA -0.062 54.713 54.840 -0.107 0.000 0.863 292 L CB 0.259 42.246 42.059 -0.119 0.000 1.140 292 L HN 0.518 nan 8.230 nan 0.000 0.463 293 K N 6.637 126.908 120.400 -0.215 0.000 2.521 293 K HA 0.336 4.657 4.320 0.002 0.000 0.248 293 K C -1.860 174.406 176.600 -0.556 0.000 0.978 293 K CA -1.174 54.885 56.287 -0.379 0.000 0.947 293 K CB 1.203 33.712 32.500 0.016 0.000 1.165 293 K HN 0.363 nan 8.250 nan 0.000 0.445 294 P HA -0.024 nan 4.420 nan 0.000 0.253 294 P C -0.954 175.953 177.300 -0.656 0.000 1.281 294 P CA 0.152 62.759 63.100 -0.821 0.000 0.792 294 P CB 0.131 31.329 31.700 -0.836 0.000 1.193 295 W N -0.854 120.407 121.300 -0.065 0.000 3.033 295 W HA 0.660 5.321 4.660 0.002 0.000 0.336 295 W C -0.693 175.776 176.519 -0.083 0.000 1.173 295 W CA -1.738 55.552 57.345 -0.093 0.000 1.185 295 W CB 0.997 30.383 29.460 -0.124 0.000 1.425 295 W HN -0.223 nan 8.180 nan 0.000 0.536 296 A N 2.416 125.335 122.820 0.166 0.000 2.511 296 A HA 0.475 4.796 4.320 0.002 0.000 0.242 296 A C -0.552 177.073 177.584 0.068 0.000 1.069 296 A CA 0.077 52.157 52.037 0.071 0.000 0.763 296 A CB 0.208 19.191 19.000 -0.029 0.000 1.001 296 A HN 0.637 nan 8.150 nan 0.000 0.498 297 L N 3.436 124.721 121.223 0.103 0.000 2.356 297 L HA 0.389 4.730 4.340 0.002 0.000 0.264 297 L C 0.518 177.479 176.870 0.153 0.000 1.029 297 L CA -0.162 54.760 54.840 0.137 0.000 0.897 297 L CB 1.118 43.366 42.059 0.314 0.000 1.256 297 L HN 0.911 nan 8.230 nan 0.000 0.444 298 T N 1.529 116.100 114.554 0.027 0.000 2.598 298 T HA 0.684 5.035 4.350 0.002 0.000 0.254 298 T C -0.990 173.736 174.700 0.044 0.000 0.889 298 T CA -0.330 61.786 62.100 0.026 0.000 1.091 298 T CB 1.097 69.834 68.868 -0.217 0.000 1.437 298 T HN 0.211 nan 8.240 nan 0.000 0.542 299 F N -0.155 119.654 119.950 -0.235 0.000 2.598 299 F HA 0.846 5.374 4.527 0.002 0.000 0.327 299 F C -0.132 175.433 175.800 -0.391 0.000 1.057 299 F CA -1.202 56.486 58.000 -0.519 0.000 0.957 299 F CB 1.722 39.981 39.000 -1.236 0.000 1.278 299 F HN 0.365 nan 8.300 nan 0.000 0.484 300 S N 1.761 117.358 115.700 -0.172 0.000 2.356 300 S HA 0.448 4.919 4.470 0.002 0.000 0.171 300 S C -1.961 172.823 174.600 0.307 0.000 1.399 300 S CA -0.386 57.827 58.200 0.021 0.000 1.225 300 S CB -0.539 62.675 63.200 0.024 0.000 1.271 300 S HN 0.521 nan 8.310 nan 0.000 0.427 301 Y N 1.018 121.482 120.300 0.273 0.000 2.420 301 Y HA 0.705 5.256 4.550 0.002 0.000 0.334 301 Y C 1.194 177.172 175.900 0.130 0.000 1.094 301 Y CA -0.747 57.464 58.100 0.184 0.000 1.126 301 Y CB 1.262 39.816 38.460 0.157 0.000 1.217 301 Y HN 0.483 nan 8.280 nan 0.000 0.462 302 G N 1.588 110.535 108.800 0.245 0.000 2.543 302 G HA2 0.047 4.008 3.960 0.002 0.000 0.221 302 G HA3 0.047 4.008 3.960 0.002 0.000 0.221 302 G C 1.213 176.181 174.900 0.113 0.000 1.902 302 G CA -0.256 44.929 45.100 0.140 0.000 0.838 302 G HN 0.547 nan 8.290 nan 0.000 0.650 303 R N 0.635 121.174 120.500 0.065 0.000 2.152 303 R HA 0.037 4.379 4.340 0.002 0.000 0.232 303 R C 2.667 178.985 176.300 0.030 0.000 1.117 303 R CA 0.931 57.060 56.100 0.048 0.000 0.981 303 R CB -0.283 30.026 30.300 0.016 0.000 0.870 303 R HN 0.336 nan 8.270 nan 0.000 0.451 304 A N 0.379 123.188 122.820 -0.019 0.000 2.178 304 A HA -0.062 4.259 4.320 0.002 0.000 0.218 304 A C 1.786 179.391 177.584 0.034 0.000 1.157 304 A CA 1.013 52.995 52.037 -0.093 0.000 0.689 304 A CB -0.079 18.667 19.000 -0.424 0.000 0.787 304 A HN 0.235 nan 8.150 nan 0.000 0.465 305 L N -2.625 118.678 121.223 0.133 0.000 2.749 305 L HA 0.099 4.440 4.340 0.002 0.000 0.242 305 L C 2.118 179.116 176.870 0.214 0.000 1.103 305 L CA 0.315 55.274 54.840 0.198 0.000 0.906 305 L CB 0.209 42.447 42.059 0.298 0.000 1.228 305 L HN 0.369 nan 8.230 nan 0.000 0.517 306 Q N -0.622 119.265 119.800 0.146 0.000 2.378 306 Q HA 0.206 4.547 4.340 0.002 0.000 0.229 306 Q C 2.221 178.312 176.000 0.151 0.000 0.882 306 Q CA 0.590 56.481 55.803 0.147 0.000 0.936 306 Q CB 0.452 29.284 28.738 0.158 0.000 1.092 306 Q HN 0.381 nan 8.270 nan 0.000 0.535 307 A N 1.465 124.347 122.820 0.104 0.000 1.882 307 A HA -0.320 4.001 4.320 0.002 0.000 0.220 307 A C 2.233 179.870 177.584 0.090 0.000 1.253 307 A CA 2.489 54.572 52.037 0.077 0.000 0.664 307 A CB -1.013 18.013 19.000 0.043 0.000 0.838 307 A HN 0.297 nan 8.150 nan 0.000 0.460 308 S N -0.547 115.207 115.700 0.090 0.000 2.402 308 S HA 0.057 4.528 4.470 0.002 0.000 0.229 308 S C 2.250 176.929 174.600 0.131 0.000 1.021 308 S CA 1.147 59.403 58.200 0.094 0.000 0.974 308 S CB -0.491 62.756 63.200 0.078 0.000 0.800 308 S HN 0.862 nan 8.310 nan 0.000 0.484 309 A N 1.452 124.371 122.820 0.164 0.000 1.877 309 A HA -0.030 4.291 4.320 0.002 0.000 0.216 309 A C 2.109 179.857 177.584 0.273 0.000 1.186 309 A CA 1.299 53.459 52.037 0.204 0.000 0.620 309 A CB -0.747 18.370 19.000 0.195 0.000 0.822 309 A HN 0.417 nan 8.150 nan 0.000 0.443 310 L N 0.027 121.414 121.223 0.273 0.000 2.046 310 L HA -0.154 4.188 4.340 0.002 0.000 0.208 310 L C 2.340 179.338 176.870 0.213 0.000 1.077 310 L CA 2.649 57.644 54.840 0.257 0.000 0.747 310 L CB -0.457 41.647 42.059 0.075 0.000 0.896 310 L HN 0.478 nan 8.230 nan 0.000 0.432 311 K N -0.835 119.646 120.400 0.134 0.000 2.057 311 K HA -0.139 4.183 4.320 0.002 0.000 0.206 311 K C 1.985 178.645 176.600 0.100 0.000 1.050 311 K CA 1.234 57.568 56.287 0.079 0.000 0.935 311 K CB -0.222 32.312 32.500 0.056 0.000 0.715 311 K HN 0.422 nan 8.250 nan 0.000 0.439 312 A N 0.706 123.614 122.820 0.147 0.000 1.933 312 A HA -0.183 4.138 4.320 0.002 0.000 0.218 312 A C 1.868 179.585 177.584 0.220 0.000 1.175 312 A CA 1.383 53.511 52.037 0.152 0.000 0.628 312 A CB -0.980 18.112 19.000 0.153 0.000 0.814 312 A HN 0.725 nan 8.150 nan 0.000 0.444 313 W N 0.260 121.605 121.300 0.077 0.000 2.354 313 W HA 0.068 4.729 4.660 0.002 0.000 0.315 313 W C 1.673 178.232 176.519 0.066 0.000 1.206 313 W CA 2.147 59.554 57.345 0.103 0.000 1.290 313 W CB -0.787 28.761 29.460 0.147 0.000 1.152 313 W HN 0.753 nan 8.180 nan 0.000 0.489 314 G N -0.377 108.340 108.800 -0.139 0.000 2.180 314 G HA2 -0.136 3.826 3.960 0.002 0.000 0.263 314 G HA3 -0.136 3.826 3.960 0.002 0.000 0.263 314 G C 1.354 175.806 174.900 -0.746 0.000 0.989 314 G CA 1.337 46.224 45.100 -0.354 0.000 0.692 314 G HN 1.635 nan 8.290 nan 0.000 0.526 315 G N -1.557 106.203 108.800 -1.733 0.000 2.176 315 G HA2 -0.244 3.717 3.960 0.002 0.000 0.253 315 G HA3 -0.244 3.717 3.960 0.002 0.000 0.253 315 G C 0.183 174.594 174.900 -0.816 0.000 0.979 315 G CA 1.052 45.099 45.100 -1.755 0.000 0.641 315 G HN 1.072 nan 8.290 nan 0.000 0.530 316 K N 0.355 120.430 120.400 -0.543 0.000 2.213 316 K HA 0.452 4.773 4.320 0.002 0.000 0.270 316 K C 1.168 177.884 176.600 0.194 0.000 1.002 316 K CA -0.723 55.497 56.287 -0.111 0.000 0.868 316 K CB 1.500 33.956 32.500 -0.074 0.000 1.093 316 K HN 0.063 nan 8.250 nan 0.000 0.454 317 K N 1.764 122.246 120.400 0.137 0.000 2.152 317 K HA -0.172 4.149 4.320 0.002 0.000 0.206 317 K C 1.241 177.999 176.600 0.263 0.000 1.048 317 K CA 1.326 57.744 56.287 0.218 0.000 0.933 317 K CB 0.221 32.722 32.500 0.001 0.000 0.721 317 K HN 0.597 nan 8.250 nan 0.000 0.447 318 E N 0.423 120.722 120.200 0.165 0.000 2.516 318 E HA -0.108 4.243 4.350 0.002 0.000 0.199 318 E C 0.434 177.132 176.600 0.163 0.000 1.069 318 E CA 0.638 57.121 56.400 0.139 0.000 0.876 318 E CB -0.132 29.618 29.700 0.083 0.000 0.843 318 E HN 0.242 nan 8.360 nan 0.000 0.530 319 N N 0.736 119.578 118.700 0.236 0.000 2.238 319 N HA 0.053 4.795 4.740 0.002 0.000 0.222 319 N C 1.350 177.035 175.510 0.291 0.000 1.133 319 N CA -0.131 53.065 53.050 0.242 0.000 0.854 319 N CB 0.405 39.039 38.487 0.245 0.000 1.041 319 N HN 0.106 nan 8.380 nan 0.000 0.510 320 L N 1.647 123.044 121.223 0.291 0.000 1.956 320 L HA -0.188 4.153 4.340 0.002 0.000 0.216 320 L C 2.008 178.946 176.870 0.115 0.000 1.073 320 L CA 1.972 56.933 54.840 0.201 0.000 0.762 320 L CB -0.302 41.866 42.059 0.183 0.000 0.889 320 L HN -0.109 nan 8.230 nan 0.000 0.433 321 K N -0.087 120.375 120.400 0.105 0.000 2.044 321 K HA -0.155 4.166 4.320 0.002 0.000 0.210 321 K C 2.121 178.771 176.600 0.083 0.000 1.049 321 K CA 1.695 58.028 56.287 0.077 0.000 0.927 321 K CB -1.059 31.483 32.500 0.069 0.000 0.713 321 K HN 0.542 nan 8.250 nan 0.000 0.443 322 A N 1.285 124.166 122.820 0.101 0.000 1.940 322 A HA -0.115 4.206 4.320 0.002 0.000 0.219 322 A C 2.420 180.074 177.584 0.115 0.000 1.176 322 A CA 2.213 54.309 52.037 0.099 0.000 0.631 322 A CB -0.583 18.479 19.000 0.104 0.000 0.814 322 A HN 0.339 nan 8.150 nan 0.000 0.446 323 A N -0.626 122.282 122.820 0.147 0.000 1.855 323 A HA -0.203 4.119 4.320 0.002 0.000 0.215 323 A C 2.113 179.771 177.584 0.125 0.000 1.191 323 A CA 1.595 53.730 52.037 0.163 0.000 0.613 323 A CB -0.652 18.476 19.000 0.213 0.000 0.829 323 A HN 0.634 nan 8.150 nan 0.000 0.442 324 Q N -0.617 119.234 119.800 0.086 0.000 2.181 324 Q HA -0.183 4.159 4.340 0.002 0.000 0.205 324 Q C 1.904 177.972 176.000 0.115 0.000 0.980 324 Q CA 1.295 57.157 55.803 0.099 0.000 0.862 324 Q CB -0.180 28.588 28.738 0.050 0.000 0.905 324 Q HN 0.593 nan 8.270 nan 0.000 0.429 325 E N 0.780 121.029 120.200 0.081 0.000 2.077 325 E HA -0.181 4.170 4.350 0.002 0.000 0.193 325 E C 1.909 178.542 176.600 0.055 0.000 0.989 325 E CA 0.904 57.337 56.400 0.054 0.000 0.800 325 E CB 0.022 29.752 29.700 0.050 0.000 0.746 325 E HN 0.362 nan 8.360 nan 0.000 0.452 326 E N 0.184 120.437 120.200 0.088 0.000 2.077 326 E HA -0.180 4.171 4.350 0.002 0.000 0.193 326 E C 2.018 178.682 176.600 0.107 0.000 0.989 326 E CA 0.713 57.167 56.400 0.090 0.000 0.800 326 E CB -0.549 29.217 29.700 0.111 0.000 0.746 326 E HN 0.352 nan 8.360 nan 0.000 0.452 327 Y N 1.820 122.125 120.300 0.009 0.000 2.145 327 Y HA -0.197 4.354 4.550 0.002 0.000 0.286 327 Y C 2.246 178.135 175.900 -0.019 0.000 1.145 327 Y CA 0.986 59.081 58.100 -0.009 0.000 1.148 327 Y CB -0.538 37.902 38.460 -0.034 0.000 0.981 327 Y HN -0.201 nan 8.280 nan 0.000 0.507 328 V N 1.044 120.818 119.914 -0.233 0.000 2.392 328 V HA -0.335 3.787 4.120 0.002 0.000 0.249 328 V C 2.332 178.296 176.094 -0.215 0.000 1.059 328 V CA 2.362 64.475 62.300 -0.311 0.000 1.051 328 V CB -0.654 31.089 31.823 -0.134 0.000 0.658 328 V HN 0.349 nan 8.190 nan 0.000 0.455 329 K N -0.390 119.944 120.400 -0.110 0.000 2.097 329 K HA -0.138 4.183 4.320 0.002 0.000 0.206 329 K C 2.374 178.911 176.600 -0.105 0.000 1.049 329 K CA 1.075 57.320 56.287 -0.070 0.000 0.933 329 K CB -0.176 32.316 32.500 -0.015 0.000 0.717 329 K HN 0.266 nan 8.250 nan 0.000 0.442 330 R N 0.190 120.617 120.500 -0.121 0.000 2.153 330 R HA 0.078 4.419 4.340 0.002 0.000 0.218 330 R C 2.065 178.212 176.300 -0.255 0.000 1.072 330 R CA 0.976 56.986 56.100 -0.149 0.000 0.990 330 R CB -0.750 29.519 30.300 -0.051 0.000 0.889 330 R HN 0.198 nan 8.270 nan 0.000 0.452 331 A N 1.052 123.685 122.820 -0.312 0.000 1.898 331 A HA -0.039 4.282 4.320 0.002 0.000 0.216 331 A C 2.277 179.717 177.584 -0.241 0.000 1.181 331 A CA 0.911 52.754 52.037 -0.325 0.000 0.620 331 A CB -0.476 18.235 19.000 -0.481 0.000 0.819 331 A HN 0.169 nan 8.150 nan 0.000 0.442 332 L N -0.772 120.332 121.223 -0.199 0.000 2.056 332 L HA -0.172 4.170 4.340 0.002 0.000 0.207 332 L C 3.104 179.891 176.870 -0.139 0.000 1.078 332 L CA 1.038 55.805 54.840 -0.122 0.000 0.749 332 L CB -0.575 41.439 42.059 -0.075 0.000 0.901 332 L HN 0.435 nan 8.230 nan 0.000 0.433 333 A N 0.192 122.883 122.820 -0.214 0.000 1.902 333 A HA -0.193 4.128 4.320 0.002 0.000 0.217 333 A C 2.025 179.246 177.584 -0.605 0.000 1.181 333 A CA 1.797 53.582 52.037 -0.420 0.000 0.623 333 A CB -0.499 18.191 19.000 -0.517 0.000 0.818 333 A HN 0.450 nan 8.150 nan 0.000 0.443 334 N N -0.432 117.938 118.700 -0.549 0.000 2.409 334 N HA -0.067 4.674 4.740 0.002 0.000 0.179 334 N C 1.864 177.156 175.510 -0.365 0.000 1.032 334 N CA 1.156 53.806 53.050 -0.668 0.000 0.898 334 N CB -0.086 37.627 38.487 -1.289 0.000 0.971 334 N HN 0.487 nan 8.380 nan 0.000 0.441 335 S N 0.830 116.428 115.700 -0.169 0.000 2.387 335 S HA 0.092 4.563 4.470 0.002 0.000 0.226 335 S C 1.942 176.569 174.600 0.046 0.000 1.026 335 S CA 0.436 58.678 58.200 0.070 0.000 0.972 335 S CB -0.001 63.225 63.200 0.044 0.000 0.814 335 S HN 0.192 nan 8.310 nan 0.000 0.477 336 L N 0.884 122.106 121.223 -0.001 0.000 2.179 336 L HA 0.082 4.423 4.340 0.002 0.000 0.208 336 L C 2.926 179.843 176.870 0.079 0.000 1.096 336 L CA 0.946 55.823 54.840 0.062 0.000 0.779 336 L CB -0.626 41.514 42.059 0.135 0.000 0.922 336 L HN 0.391 nan 8.230 nan 0.000 0.443 337 A N 0.190 123.010 122.820 0.000 0.000 1.902 337 A HA -0.252 4.069 4.320 0.002 0.000 0.217 337 A C 2.303 179.936 177.584 0.081 0.000 1.181 337 A CA 1.626 53.678 52.037 0.026 0.000 0.623 337 A CB -1.142 17.784 19.000 -0.123 0.000 0.818 337 A HN 0.694 nan 8.150 nan 0.000 0.443 338 C N -1.415 117.953 119.300 0.114 0.000 2.525 338 C HA 0.240 4.701 4.460 0.002 0.000 0.279 338 C C 1.542 176.597 174.990 0.108 0.000 1.437 338 C CA 0.489 59.599 59.018 0.152 0.000 1.704 338 C CB -1.720 26.147 27.740 0.211 0.000 1.672 338 C HN 0.618 nan 8.230 nan 0.000 0.582 339 Q N -0.050 119.804 119.800 0.090 0.000 2.140 339 Q HA 0.265 4.607 4.340 0.002 0.000 0.227 339 Q C 1.441 177.482 176.000 0.068 0.000 0.798 339 Q CA 0.461 56.306 55.803 0.071 0.000 0.987 339 Q CB 0.886 29.660 28.738 0.060 0.000 1.161 339 Q HN 0.717 nan 8.270 nan 0.000 0.480 340 G N 2.334 111.182 108.800 0.080 0.000 2.176 340 G HA2 -0.303 3.658 3.960 0.002 0.000 0.252 340 G HA3 -0.303 3.658 3.960 0.002 0.000 0.252 340 G C 0.393 175.335 174.900 0.070 0.000 1.024 340 G CA 0.597 45.742 45.100 0.074 0.000 0.755 340 G HN 0.265 nan 8.290 nan 0.000 0.507 341 K N -0.952 119.501 120.400 0.088 0.000 2.478 341 K HA 0.248 4.569 4.320 0.002 0.000 0.205 341 K C 0.113 176.781 176.600 0.113 0.000 1.033 341 K CA -0.597 55.735 56.287 0.076 0.000 1.091 341 K CB 0.816 33.352 32.500 0.061 0.000 0.844 341 K HN 0.370 nan 8.250 nan 0.000 0.507 342 Y N 2.323 122.616 120.300 -0.011 0.000 2.308 342 Y HA 0.183 4.734 4.550 0.002 0.000 0.329 342 Y C -0.238 175.647 175.900 -0.025 0.000 1.111 342 Y CA -0.477 57.609 58.100 -0.023 0.000 1.179 342 Y CB 1.096 39.536 38.460 -0.033 0.000 1.201 342 Y HN 0.007 nan 8.280 nan 0.000 0.483 343 T N 4.853 118.981 114.554 -0.709 0.000 3.066 343 T HA 0.312 4.663 4.350 0.002 0.000 0.318 343 T C -2.239 172.015 174.700 -0.743 0.000 0.979 343 T CA -1.673 60.081 62.100 -0.578 0.000 1.025 343 T CB 1.487 70.202 68.868 -0.255 0.000 1.002 343 T HN 0.391 nan 8.240 nan 0.000 0.453 344 P HA -0.092 nan 4.420 nan 0.000 0.217 344 P C 0.824 177.991 177.300 -0.222 0.000 1.148 344 P CA 0.910 63.751 63.100 -0.431 0.000 0.834 344 P CB 0.236 31.806 31.700 -0.217 0.000 0.783 360 N N 3.239 121.905 118.700 -0.057 0.000 2.515 360 N HA -0.071 4.670 4.740 0.002 0.000 0.185 360 N C 0.728 176.277 175.510 0.066 0.000 1.109 360 N CA 0.403 53.462 53.050 0.015 0.000 0.903 360 N CB -0.457 37.947 38.487 -0.139 0.000 0.969 360 N HN 0.682 nan 8.380 nan 0.000 0.450 361 H N 0.452 119.623 119.070 0.168 0.000 2.559 361 H HA 0.202 4.760 4.556 0.002 0.000 0.273 361 H C 1.371 176.762 175.328 0.104 0.000 1.000 361 H CA 0.742 56.863 56.048 0.122 0.000 1.195 361 H CB 0.155 29.963 29.762 0.077 0.000 1.368 361 H HN 0.429 nan 8.280 nan 0.000 0.592 362 A N -0.084 122.848 122.820 0.187 0.000 2.251 362 A HA 0.131 4.453 4.320 0.002 0.000 0.209 362 A C 0.017 177.470 177.584 -0.218 0.000 1.187 362 A CA 0.044 52.070 52.037 -0.019 0.000 0.823 362 A CB -0.161 18.781 19.000 -0.096 0.000 0.846 362 A HN 0.153 nan 8.150 nan 0.000 0.486 363 Y N 0.000 120.346 120.300 0.077 0.000 2.660 363 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 363 Y CA 0.000 58.144 58.100 0.072 0.000 1.940 363 Y CB 0.000 38.491 38.460 0.052 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758