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 1zah_1_A DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGQAGA DATA SEQUENCE AASESLFISN HAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.254 177.300 -0.077 0.000 1.155 1 P CA 0.000 63.122 63.100 0.037 0.000 0.800 1 P CB 0.000 31.727 31.700 0.045 0.000 0.726 2 H N -0.645 118.411 119.070 -0.024 0.000 2.469 2 H HA 0.687 5.243 4.556 -0.001 0.000 0.342 2 H C -0.162 175.051 175.328 -0.192 0.000 1.115 2 H CA -0.357 55.627 56.048 -0.107 0.000 1.204 2 H CB 1.809 31.502 29.762 -0.114 0.000 1.492 2 H HN 0.244 nan 8.280 nan 0.000 0.499 3 S N 2.259 117.846 115.700 -0.188 0.000 2.513 3 S HA 0.171 4.641 4.470 -0.001 0.000 0.276 3 S C -0.678 173.676 174.600 -0.409 0.000 1.254 3 S CA -0.511 57.548 58.200 -0.235 0.000 1.053 3 S CB 0.111 63.213 63.200 -0.165 0.000 0.958 3 S HN 0.656 nan 8.310 nan 0.000 0.491 4 H N 4.197 123.203 119.070 -0.107 0.000 2.380 4 H HA 0.281 4.837 4.556 -0.001 0.000 0.231 4 H C -2.405 172.860 175.328 -0.105 0.000 1.415 4 H CA -1.525 54.475 56.048 -0.081 0.000 1.433 4 H CB 0.191 29.910 29.762 -0.071 0.000 1.544 4 H HN 0.536 nan 8.280 nan 0.000 0.503 5 P HA -0.133 nan 4.420 nan 0.000 0.255 5 P C 0.839 178.126 177.300 -0.023 0.000 1.123 5 P CA 0.383 63.458 63.100 -0.042 0.000 0.766 5 P CB 0.581 32.257 31.700 -0.040 0.000 0.705 6 A N 4.109 126.912 122.820 -0.027 0.000 1.970 6 A HA 0.071 4.390 4.320 -0.001 0.000 0.216 6 A C 0.734 178.306 177.584 -0.021 0.000 1.170 6 A CA 1.035 53.072 52.037 0.000 0.000 0.645 6 A CB -0.137 18.890 19.000 0.045 0.000 0.816 6 A HN 0.507 nan 8.150 nan 0.000 0.447 7 L N -0.419 120.769 121.223 -0.059 0.000 2.388 7 L HA 0.415 4.755 4.340 -0.001 0.000 0.264 7 L C 0.203 177.007 176.870 -0.110 0.000 0.998 7 L CA -0.831 53.952 54.840 -0.095 0.000 0.817 7 L CB 2.304 44.262 42.059 -0.167 0.000 1.338 7 L HN 0.208 nan 8.230 nan 0.000 0.414 8 T N -2.381 112.117 114.554 -0.093 0.000 2.847 8 T HA 0.326 4.675 4.350 -0.001 0.000 0.279 8 T C -2.077 172.556 174.700 -0.112 0.000 0.984 8 T CA -1.696 60.355 62.100 -0.082 0.000 0.988 8 T CB 1.458 70.294 68.868 -0.053 0.000 1.040 8 T HN 0.308 nan 8.240 nan 0.000 0.528 9 P HA -0.071 nan 4.420 nan 0.000 0.216 9 P C 1.228 178.482 177.300 -0.078 0.000 1.150 9 P CA 1.019 64.066 63.100 -0.089 0.000 0.837 9 P CB 0.059 31.726 31.700 -0.055 0.000 0.786 10 E N -0.529 119.637 120.200 -0.056 0.000 2.072 10 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 10 E C 2.154 178.729 176.600 -0.041 0.000 0.985 10 E CA 1.207 57.584 56.400 -0.038 0.000 0.801 10 E CB -0.860 28.825 29.700 -0.026 0.000 0.750 10 E HN 0.375 nan 8.360 nan 0.000 0.452 11 Q N 0.384 120.148 119.800 -0.060 0.000 2.084 11 Q HA -0.128 4.211 4.340 -0.001 0.000 0.202 11 Q C 2.033 177.983 176.000 -0.084 0.000 0.978 11 Q CA 1.253 57.021 55.803 -0.058 0.000 0.844 11 Q CB -0.105 28.593 28.738 -0.067 0.000 0.898 11 Q HN 0.189 nan 8.270 nan 0.000 0.426 12 K N 0.819 121.103 120.400 -0.194 0.000 2.057 12 K HA -0.164 4.155 4.320 -0.001 0.000 0.207 12 K C 2.092 178.695 176.600 0.006 0.000 1.049 12 K CA 1.061 57.147 56.287 -0.336 0.000 0.931 12 K CB -0.105 32.006 32.500 -0.648 0.000 0.714 12 K HN 0.043 nan 8.250 nan 0.000 0.440 13 K N 1.602 122.002 120.400 -0.001 0.000 2.063 13 K HA -0.247 4.072 4.320 -0.001 0.000 0.208 13 K C 2.135 178.776 176.600 0.068 0.000 1.048 13 K CA 1.769 58.085 56.287 0.048 0.000 0.928 13 K CB 0.013 32.520 32.500 0.012 0.000 0.713 13 K HN 0.161 nan 8.250 nan 0.000 0.442 14 E N 0.598 120.826 120.200 0.048 0.000 2.038 14 E HA -0.216 4.134 4.350 -0.001 0.000 0.195 14 E C 2.127 178.781 176.600 0.091 0.000 1.000 14 E CA 1.359 57.792 56.400 0.056 0.000 0.803 14 E CB -0.112 29.611 29.700 0.038 0.000 0.750 14 E HN 0.329 nan 8.360 nan 0.000 0.448 15 L N 0.439 121.735 121.223 0.122 0.000 2.017 15 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 15 L C 2.863 179.841 176.870 0.179 0.000 1.073 15 L CA 1.319 56.255 54.840 0.158 0.000 0.745 15 L CB -0.563 41.629 42.059 0.221 0.000 0.894 15 L HN 0.190 nan 8.230 nan 0.000 0.432 16 S N -0.312 115.543 115.700 0.258 0.000 2.356 16 S HA -0.215 4.254 4.470 -0.001 0.000 0.223 16 S C 1.675 176.433 174.600 0.264 0.000 1.032 16 S CA 1.700 60.057 58.200 0.262 0.000 1.005 16 S CB -0.245 63.127 63.200 0.287 0.000 0.867 16 S HN 0.392 nan 8.310 nan 0.000 0.449 17 D N 1.179 121.668 120.400 0.149 0.000 2.123 17 D HA -0.063 4.576 4.640 -0.001 0.000 0.196 17 D C 1.884 178.245 176.300 0.101 0.000 0.992 17 D CA 1.213 55.270 54.000 0.096 0.000 0.833 17 D CB -0.435 40.393 40.800 0.048 0.000 0.954 17 D HN 0.468 nan 8.370 nan 0.000 0.455 18 I N 1.015 121.636 120.570 0.085 0.000 2.179 18 I HA -0.265 3.904 4.170 -0.001 0.000 0.242 18 I C 2.475 178.594 176.117 0.005 0.000 1.088 18 I CA 1.076 62.408 61.300 0.053 0.000 1.357 18 I CB -0.228 37.815 38.000 0.072 0.000 1.051 18 I HN -0.069 nan 8.210 nan 0.000 0.409 19 A N 0.229 123.052 122.820 0.005 0.000 1.883 19 A HA -0.278 4.041 4.320 -0.001 0.000 0.217 19 A C 2.070 179.567 177.584 -0.145 0.000 1.186 19 A CA 1.970 53.945 52.037 -0.104 0.000 0.624 19 A CB -1.086 17.842 19.000 -0.119 0.000 0.822 19 A HN 0.443 nan 8.150 nan 0.000 0.444 20 H N -0.711 118.319 119.070 -0.067 0.000 2.389 20 H HA -0.004 4.551 4.556 -0.002 0.000 0.299 20 H C 2.344 177.628 175.328 -0.074 0.000 1.081 20 H CA 1.636 57.646 56.048 -0.063 0.000 1.345 20 H CB -0.021 29.719 29.762 -0.037 0.000 1.393 20 H HN 0.412 nan 8.280 nan 0.000 0.520 21 R N 0.075 120.602 120.500 0.046 0.000 2.081 21 R HA -0.084 4.255 4.340 -0.001 0.000 0.235 21 R C 2.195 178.449 176.300 -0.077 0.000 1.131 21 R CA 1.420 57.516 56.100 -0.007 0.000 0.960 21 R CB -0.295 30.005 30.300 -0.001 0.000 0.856 21 R HN 0.345 nan 8.270 nan 0.000 0.436 22 I N 0.858 121.341 120.570 -0.145 0.000 2.208 22 I HA -0.197 3.972 4.170 -0.001 0.000 0.245 22 I C 1.800 177.766 176.117 -0.252 0.000 1.097 22 I CA 1.238 62.386 61.300 -0.252 0.000 1.363 22 I CB -0.089 37.652 38.000 -0.432 0.000 1.051 22 I HN 0.054 nan 8.210 nan 0.000 0.413 23 V N -1.474 118.309 119.914 -0.219 0.000 3.099 23 V HA 0.545 4.664 4.120 -0.001 0.000 0.356 23 V C 0.811 176.830 176.094 -0.125 0.000 1.364 23 V CA -0.750 61.425 62.300 -0.208 0.000 1.229 23 V CB -0.995 30.696 31.823 -0.221 0.000 1.227 23 V HN 0.161 nan 8.190 nan 0.000 0.493 24 A N 1.509 124.277 122.820 -0.087 0.000 2.507 24 A HA 0.489 4.809 4.320 -0.001 0.000 0.235 24 A C -1.941 175.621 177.584 -0.037 0.000 1.070 24 A CA -0.808 51.208 52.037 -0.036 0.000 0.768 24 A CB -0.670 18.317 19.000 -0.022 0.000 1.011 24 A HN 0.506 nan 8.150 nan 0.000 0.502 25 P HA 0.094 nan 4.420 nan 0.000 0.259 25 P C 1.054 178.355 177.300 0.001 0.000 1.155 25 P CA 2.285 65.385 63.100 -0.001 0.000 0.759 25 P CB 0.175 31.880 31.700 0.008 0.000 0.753 26 G N 2.155 110.963 108.800 0.014 0.000 2.179 26 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.260 26 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.260 26 G C 0.019 174.941 174.900 0.037 0.000 0.977 26 G CA -0.063 45.059 45.100 0.037 0.000 0.641 26 G HN 0.543 nan 8.290 nan 0.000 0.533 27 K N 0.265 120.642 120.400 -0.040 0.000 2.156 27 K HA 0.658 4.978 4.320 -0.001 0.000 0.254 27 K C 0.503 176.867 176.600 -0.393 0.000 0.950 27 K CA -0.140 56.073 56.287 -0.124 0.000 0.849 27 K CB 2.024 34.451 32.500 -0.121 0.000 1.100 27 K HN 0.352 nan 8.250 nan 0.000 0.434 28 G N 1.271 109.635 108.800 -0.726 0.000 2.921 28 G HA2 0.650 4.609 3.960 -0.001 0.000 0.291 28 G HA3 0.650 4.609 3.960 -0.001 0.000 0.291 28 G C -1.212 173.130 174.900 -0.931 0.000 1.370 28 G CA -0.801 43.302 45.100 -1.661 0.000 0.847 28 G HN 0.449 nan 8.290 nan 0.000 0.532 29 I N 0.293 120.381 120.570 -0.803 0.000 2.474 29 I HA 0.347 4.516 4.170 -0.001 0.000 0.294 29 I C -0.944 175.220 176.117 0.079 0.000 1.005 29 I CA -0.776 60.391 61.300 -0.221 0.000 1.113 29 I CB 2.161 40.064 38.000 -0.161 0.000 1.289 29 I HN 0.293 nan 8.210 nan 0.000 0.436 30 L N 6.856 128.168 121.223 0.149 0.000 2.255 30 L HA 0.611 4.951 4.340 -0.001 0.000 0.289 30 L C 0.103 177.051 176.870 0.129 0.000 1.046 30 L CA -0.049 54.909 54.840 0.196 0.000 0.816 30 L CB 0.920 43.076 42.059 0.162 0.000 1.197 30 L HN 0.668 nan 8.230 nan 0.000 0.427 31 A N 4.974 127.883 122.820 0.148 0.000 2.506 31 A HA 0.681 5.000 4.320 -0.001 0.000 0.320 31 A C 0.599 178.217 177.584 0.056 0.000 1.424 31 A CA 0.141 52.245 52.037 0.112 0.000 1.044 31 A CB -0.075 19.010 19.000 0.143 0.000 1.140 31 A HN 1.085 nan 8.150 nan 0.000 0.538 32 A N 2.848 125.670 122.820 0.004 0.000 2.701 32 A HA 0.344 4.663 4.320 -0.001 0.000 0.297 32 A C 0.521 178.100 177.584 -0.008 0.000 1.197 32 A CA 0.150 52.161 52.037 -0.044 0.000 0.963 32 A CB -0.068 18.836 19.000 -0.160 0.000 1.175 32 A HN 0.730 nan 8.150 nan 0.000 0.531 33 D N -0.239 120.180 120.400 0.032 0.000 2.434 33 D HA 0.070 4.709 4.640 -0.001 0.000 0.232 33 D C -0.484 175.851 176.300 0.058 0.000 1.166 33 D CA -0.121 53.933 54.000 0.091 0.000 0.830 33 D CB -0.005 40.846 40.800 0.085 0.000 0.960 33 D HN 0.338 nan 8.370 nan 0.000 0.497 34 E N 1.046 121.229 120.200 -0.028 0.000 2.384 34 E HA 0.142 4.491 4.350 -0.001 0.000 0.266 34 E C 0.654 176.981 176.600 -0.454 0.000 1.012 34 E CA -0.141 56.173 56.400 -0.143 0.000 0.901 34 E CB 0.809 30.464 29.700 -0.074 0.000 0.967 34 E HN 0.286 nan 8.360 nan 0.000 0.435 35 S N 1.541 116.834 115.700 -0.677 0.000 2.641 35 S HA 0.123 4.593 4.470 -0.001 0.000 0.261 35 S C 1.099 175.316 174.600 -0.639 0.000 1.257 35 S CA -0.451 56.950 58.200 -1.332 0.000 0.983 35 S CB 1.074 63.784 63.200 -0.816 0.000 0.990 35 S HN 0.480 nan 8.310 nan 0.000 0.572 36 T N 1.147 115.413 114.554 -0.480 0.000 2.684 36 T HA -0.022 4.327 4.350 -0.001 0.000 0.267 36 T C 1.976 176.601 174.700 -0.126 0.000 1.036 36 T CA 1.854 63.849 62.100 -0.175 0.000 1.148 36 T CB -1.195 67.644 68.868 -0.047 0.000 0.863 36 T HN 0.853 nan 8.240 nan 0.000 0.436 37 G N 0.078 108.802 108.800 -0.127 0.000 2.422 37 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.218 37 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.218 37 G C 1.821 176.668 174.900 -0.087 0.000 1.140 37 G CA 1.096 46.147 45.100 -0.083 0.000 0.775 37 G HN 0.530 nan 8.290 nan 0.000 0.545 38 S N -0.124 115.501 115.700 -0.126 0.000 2.414 38 S HA -0.019 4.450 4.470 -0.001 0.000 0.227 38 S C 2.162 176.717 174.600 -0.076 0.000 1.022 38 S CA 0.802 58.942 58.200 -0.100 0.000 0.958 38 S CB -0.132 62.994 63.200 -0.123 0.000 0.797 38 S HN 0.192 nan 8.310 nan 0.000 0.493 39 I N 1.701 122.219 120.570 -0.087 0.000 3.059 39 I HA 0.285 4.454 4.170 -0.001 0.000 0.270 39 I C 2.105 178.202 176.117 -0.033 0.000 1.238 39 I CA 0.567 61.840 61.300 -0.044 0.000 1.478 39 I CB -0.636 37.348 38.000 -0.027 0.000 1.097 39 I HN 0.284 nan 8.210 nan 0.000 0.455 40 A N 0.617 123.412 122.820 -0.041 0.000 1.869 40 A HA -0.348 3.972 4.320 -0.001 0.000 0.218 40 A C 2.456 180.020 177.584 -0.033 0.000 1.203 40 A CA 2.360 54.379 52.037 -0.032 0.000 0.638 40 A CB -0.875 18.105 19.000 -0.033 0.000 0.831 40 A HN 0.462 nan 8.150 nan 0.000 0.450 41 K N -0.815 119.565 120.400 -0.034 0.000 2.103 41 K HA -0.191 4.128 4.320 -0.001 0.000 0.207 41 K C 2.331 178.909 176.600 -0.038 0.000 1.048 41 K CA 1.682 57.949 56.287 -0.034 0.000 0.930 41 K CB -0.156 32.326 32.500 -0.030 0.000 0.716 41 K HN 0.453 nan 8.250 nan 0.000 0.444 42 R N 0.186 120.664 120.500 -0.036 0.000 2.075 42 R HA -0.019 4.320 4.340 -0.001 0.000 0.232 42 R C 2.332 178.593 176.300 -0.065 0.000 1.126 42 R CA 1.253 57.328 56.100 -0.043 0.000 0.963 42 R CB -0.147 30.133 30.300 -0.033 0.000 0.858 42 R HN 0.207 nan 8.270 nan 0.000 0.435 43 L N 0.157 121.344 121.223 -0.059 0.000 2.141 43 L HA -0.154 4.185 4.340 -0.001 0.000 0.209 43 L C 2.510 179.325 176.870 -0.092 0.000 1.094 43 L CA 0.897 55.691 54.840 -0.077 0.000 0.763 43 L CB -0.303 41.738 42.059 -0.030 0.000 0.908 43 L HN 0.186 nan 8.230 nan 0.000 0.437 44 Q N 0.731 120.491 119.800 -0.066 0.000 2.119 44 Q HA -0.185 4.154 4.340 -0.001 0.000 0.201 44 Q C 2.283 178.240 176.000 -0.072 0.000 0.972 44 Q CA 2.089 57.854 55.803 -0.064 0.000 0.847 44 Q CB -0.261 28.449 28.738 -0.047 0.000 0.903 44 Q HN 0.500 nan 8.270 nan 0.000 0.433 45 S N -0.165 115.495 115.700 -0.068 0.000 2.500 45 S HA -0.121 4.349 4.470 -0.001 0.000 0.239 45 S C 1.384 175.934 174.600 -0.084 0.000 0.989 45 S CA 1.000 59.161 58.200 -0.065 0.000 0.951 45 S CB -0.693 62.476 63.200 -0.052 0.000 0.759 45 S HN 0.617 nan 8.310 nan 0.000 0.523 46 I N -3.679 116.819 120.570 -0.119 0.000 3.817 46 I HA 0.596 4.766 4.170 -0.001 0.000 0.325 46 I C 0.866 176.870 176.117 -0.187 0.000 1.550 46 I CA -0.346 60.856 61.300 -0.162 0.000 1.100 46 I CB -0.169 37.695 38.000 -0.227 0.000 1.216 46 I HN 0.163 nan 8.210 nan 0.000 0.481 47 G N 2.042 110.759 108.800 -0.139 0.000 2.356 47 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.296 47 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.296 47 G C -0.016 174.790 174.900 -0.157 0.000 1.022 47 G CA 0.804 45.828 45.100 -0.127 0.000 0.961 47 G HN 0.515 nan 8.290 nan 0.000 0.510 48 T N -0.024 114.427 114.554 -0.173 0.000 2.791 48 T HA 0.430 4.779 4.350 -0.001 0.000 0.288 48 T C 0.220 174.868 174.700 -0.087 0.000 0.999 48 T CA -0.455 61.537 62.100 -0.181 0.000 0.952 48 T CB 1.783 70.459 68.868 -0.320 0.000 0.938 48 T HN 0.479 nan 8.240 nan 0.000 0.444 49 E N 2.905 123.071 120.200 -0.056 0.000 2.465 49 E HA -0.069 4.280 4.350 -0.001 0.000 0.260 49 E C 0.155 176.764 176.600 0.015 0.000 0.980 49 E CA -0.203 56.186 56.400 -0.019 0.000 0.927 49 E CB 0.358 30.051 29.700 -0.011 0.000 0.934 49 E HN 0.391 nan 8.360 nan 0.000 0.459 50 N N 3.663 122.373 118.700 0.017 0.000 2.739 50 N HA 0.030 4.770 4.740 -0.001 0.000 0.266 50 N C -1.334 174.209 175.510 0.055 0.000 1.168 50 N CA -0.051 53.023 53.050 0.040 0.000 1.055 50 N CB 0.167 38.665 38.487 0.019 0.000 1.393 50 N HN 0.464 nan 8.380 nan 0.000 0.514 51 T N -1.493 113.109 114.554 0.080 0.000 2.942 51 T HA 0.301 4.650 4.350 -0.001 0.000 0.289 51 T C 0.959 175.729 174.700 0.117 0.000 1.044 51 T CA -0.796 61.355 62.100 0.085 0.000 1.023 51 T CB 1.691 70.605 68.868 0.076 0.000 1.123 51 T HN 0.325 nan 8.240 nan 0.000 0.512 52 E N -0.127 120.142 120.200 0.114 0.000 2.110 52 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 52 E C 1.731 178.428 176.600 0.162 0.000 0.988 52 E CA 0.925 57.409 56.400 0.140 0.000 0.804 52 E CB 0.072 29.849 29.700 0.127 0.000 0.745 52 E HN 0.663 nan 8.360 nan 0.000 0.458 53 E N 0.960 121.247 120.200 0.145 0.000 2.031 53 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 53 E C 1.785 178.525 176.600 0.234 0.000 0.994 53 E CA 0.941 57.440 56.400 0.165 0.000 0.800 53 E CB -0.278 29.492 29.700 0.117 0.000 0.752 53 E HN 0.266 nan 8.360 nan 0.000 0.447 54 N N 0.582 119.423 118.700 0.235 0.000 2.223 54 N HA -0.108 4.632 4.740 -0.001 0.000 0.185 54 N C 1.873 177.618 175.510 0.391 0.000 1.016 54 N CA 0.674 53.940 53.050 0.360 0.000 0.863 54 N CB -0.207 38.472 38.487 0.321 0.000 0.983 54 N HN 0.178 nan 8.380 nan 0.000 0.429 55 R N 0.662 121.330 120.500 0.281 0.000 2.073 55 R HA 0.036 4.376 4.340 -0.001 0.000 0.229 55 R C 2.263 178.696 176.300 0.222 0.000 1.120 55 R CA 0.618 56.867 56.100 0.249 0.000 0.967 55 R CB -0.165 30.251 30.300 0.194 0.000 0.862 55 R HN 0.202 nan 8.270 nan 0.000 0.436 56 R N 0.243 120.893 120.500 0.250 0.000 2.073 56 R HA -0.170 4.170 4.340 -0.001 0.000 0.234 56 R C 2.110 178.561 176.300 0.251 0.000 1.134 56 R CA 1.554 57.832 56.100 0.297 0.000 0.952 56 R CB -0.331 30.143 30.300 0.290 0.000 0.850 56 R HN 0.125 nan 8.270 nan 0.000 0.433 57 F N 0.420 120.434 119.950 0.106 0.000 2.095 57 F HA -0.278 4.248 4.527 -0.001 0.000 0.298 57 F C 2.106 177.786 175.800 -0.200 0.000 1.104 57 F CA 1.733 59.742 58.000 0.016 0.000 1.232 57 F CB -0.667 38.385 39.000 0.087 0.000 0.987 57 F HN 0.095 nan 8.300 nan 0.000 0.475 58 Y N 1.096 121.156 120.300 -0.399 0.000 2.145 58 Y HA -0.197 4.353 4.550 -0.001 0.000 0.286 58 Y C 2.483 178.041 175.900 -0.570 0.000 1.145 58 Y CA 1.840 59.468 58.100 -0.786 0.000 1.148 58 Y CB -0.725 37.361 38.460 -0.624 0.000 0.981 58 Y HN -0.099 nan 8.280 nan 0.000 0.507 59 R N 0.522 120.709 120.500 -0.521 0.000 2.081 59 R HA -0.181 4.158 4.340 -0.001 0.000 0.235 59 R C 2.449 178.264 176.300 -0.808 0.000 1.131 59 R CA 1.754 57.437 56.100 -0.695 0.000 0.960 59 R CB -0.924 29.062 30.300 -0.523 0.000 0.856 59 R HN 0.627 nan 8.270 nan 0.000 0.436 60 Q N 0.325 119.759 119.800 -0.608 0.000 2.096 60 Q HA -0.165 4.175 4.340 -0.001 0.000 0.204 60 Q C 2.015 177.728 176.000 -0.479 0.000 0.982 60 Q CA 1.667 57.218 55.803 -0.420 0.000 0.850 60 Q CB -0.250 28.459 28.738 -0.048 0.000 0.901 60 Q HN 0.435 nan 8.270 nan 0.000 0.422 61 L N 0.230 121.062 121.223 -0.652 0.000 2.043 61 L HA -0.227 4.112 4.340 -0.001 0.000 0.212 61 L C 2.133 178.714 176.870 -0.482 0.000 1.075 61 L CA 1.304 55.783 54.840 -0.601 0.000 0.752 61 L CB -0.129 41.480 42.059 -0.749 0.000 0.891 61 L HN 0.357 nan 8.230 nan 0.000 0.432 62 L N -0.897 119.932 121.223 -0.658 0.000 2.068 62 L HA -0.183 4.156 4.340 -0.001 0.000 0.204 62 L C 2.460 179.057 176.870 -0.454 0.000 1.076 62 L CA 0.929 55.337 54.840 -0.720 0.000 0.753 62 L CB -0.450 41.014 42.059 -0.991 0.000 0.910 62 L HN 0.267 nan 8.230 nan 0.000 0.439 63 L N -0.326 120.627 121.223 -0.450 0.000 2.191 63 L HA -0.135 4.205 4.340 -0.001 0.000 0.212 63 L C 2.176 178.964 176.870 -0.136 0.000 1.103 63 L CA 1.580 56.247 54.840 -0.289 0.000 0.769 63 L CB -0.870 40.937 42.059 -0.420 0.000 0.908 63 L HN 0.448 nan 8.230 nan 0.000 0.438 64 T N -2.915 111.555 114.554 -0.140 0.000 3.206 64 T HA 0.454 4.804 4.350 -0.001 0.000 0.253 64 T C 0.725 175.409 174.700 -0.027 0.000 1.042 64 T CA -0.062 62.003 62.100 -0.059 0.000 0.931 64 T CB -0.068 68.769 68.868 -0.053 0.000 1.029 64 T HN 0.175 nan 8.240 nan 0.000 0.564 65 A N 2.544 125.369 122.820 0.008 0.000 2.507 65 A HA 0.396 4.716 4.320 -0.001 0.000 0.235 65 A C 0.519 178.123 177.584 0.033 0.000 1.070 65 A CA -0.292 51.781 52.037 0.059 0.000 0.768 65 A CB -0.342 18.778 19.000 0.200 0.000 1.011 65 A HN 0.793 nan 8.150 nan 0.000 0.502 66 D N 0.429 120.840 120.400 0.019 0.000 2.390 66 D HA 0.053 4.692 4.640 -0.001 0.000 0.236 66 D C 0.023 176.324 176.300 0.002 0.000 1.189 66 D CA 0.041 54.045 54.000 0.008 0.000 0.887 66 D CB 0.385 41.188 40.800 0.005 0.000 1.198 66 D HN 0.421 nan 8.370 nan 0.000 0.444 67 D N 0.059 120.460 120.400 0.003 0.000 2.393 67 D HA -0.151 4.489 4.640 -0.001 0.000 0.220 67 D C 1.631 177.926 176.300 -0.008 0.000 0.974 67 D CA 0.652 54.652 54.000 0.001 0.000 0.931 67 D CB -0.081 40.721 40.800 0.003 0.000 0.889 67 D HN 0.429 nan 8.370 nan 0.000 0.512 68 R N -0.093 120.396 120.500 -0.018 0.000 2.152 68 R HA -0.081 4.259 4.340 -0.001 0.000 0.232 68 R C 2.191 178.464 176.300 -0.044 0.000 1.117 68 R CA 0.909 56.992 56.100 -0.029 0.000 0.981 68 R CB -0.055 30.223 30.300 -0.036 0.000 0.870 68 R HN 0.274 nan 8.270 nan 0.000 0.451 69 V N -1.549 118.332 119.914 -0.056 0.000 2.951 69 V HA -0.058 4.062 4.120 -0.001 0.000 0.255 69 V C 1.268 177.351 176.094 -0.018 0.000 1.088 69 V CA 1.173 63.428 62.300 -0.074 0.000 1.109 69 V CB -0.397 31.362 31.823 -0.107 0.000 0.724 69 V HN 0.085 nan 8.190 nan 0.000 0.471 70 N N 2.465 121.163 118.700 -0.005 0.000 2.021 70 N HA -0.114 4.625 4.740 -0.001 0.000 0.198 70 N C -0.383 175.130 175.510 0.005 0.000 1.041 70 N CA 2.602 55.655 53.050 0.006 0.000 0.862 70 N CB -1.787 36.703 38.487 0.005 0.000 1.048 70 N HN 0.514 nan 8.380 nan 0.000 0.427 71 P HA 0.132 nan 4.420 nan 0.000 0.242 71 P C 0.387 177.696 177.300 0.015 0.000 1.197 71 P CA 0.713 63.816 63.100 0.005 0.000 0.765 71 P CB 0.006 31.709 31.700 0.004 0.000 0.936 72 C N -0.651 118.663 119.300 0.024 0.000 2.558 72 C HA 0.232 4.691 4.460 -0.001 0.000 0.288 72 C C 1.176 176.227 174.990 0.102 0.000 1.338 72 C CA -0.076 58.988 59.018 0.076 0.000 1.760 72 C CB -0.321 27.448 27.740 0.047 0.000 2.159 72 C HN 0.089 nan 8.230 nan 0.000 0.518 73 I N 2.110 122.711 120.570 0.053 0.000 2.330 73 I HA 0.282 4.451 4.170 -0.001 0.000 0.286 73 I C 1.276 177.379 176.117 -0.023 0.000 1.025 73 I CA 0.197 61.518 61.300 0.035 0.000 1.197 73 I CB 0.257 38.310 38.000 0.089 0.000 1.358 73 I HN 0.262 nan 8.210 nan 0.000 0.467 74 G N 4.517 113.257 108.800 -0.100 0.000 2.744 74 G HA2 0.371 4.331 3.960 -0.001 0.000 0.211 74 G HA3 0.371 4.331 3.960 -0.001 0.000 0.211 74 G C 0.599 175.441 174.900 -0.097 0.000 1.146 74 G CA 0.276 45.310 45.100 -0.110 0.000 0.787 74 G HN 0.734 nan 8.290 nan 0.000 0.534 75 G N -1.366 107.386 108.800 -0.079 0.000 2.673 75 G HA2 0.481 4.440 3.960 -0.001 0.000 0.292 75 G HA3 0.481 4.440 3.960 -0.001 0.000 0.292 75 G C -2.120 172.870 174.900 0.150 0.000 1.450 75 G CA -0.383 44.741 45.100 0.040 0.000 0.837 75 G HN 0.340 nan 8.290 nan 0.000 0.505 76 V N 1.543 121.617 119.914 0.266 0.000 2.577 76 V HA 0.444 4.563 4.120 -0.001 0.000 0.303 76 V C -0.198 175.959 176.094 0.104 0.000 1.042 76 V CA -0.601 61.785 62.300 0.143 0.000 0.872 76 V CB 1.612 33.448 31.823 0.021 0.000 0.998 76 V HN 0.676 nan 8.190 nan 0.000 0.423 77 I N 5.825 126.443 120.570 0.081 0.000 2.325 77 I HA 0.440 4.609 4.170 -0.001 0.000 0.291 77 I C -0.381 175.683 176.117 -0.087 0.000 1.019 77 I CA -0.161 61.106 61.300 -0.053 0.000 1.302 77 I CB 0.871 38.903 38.000 0.053 0.000 1.401 77 I HN 0.330 nan 8.210 nan 0.000 0.485 78 L N 5.494 126.620 121.223 -0.163 0.000 2.322 78 L HA 0.527 4.867 4.340 -0.001 0.000 0.269 78 L C -0.470 176.369 176.870 -0.051 0.000 1.012 78 L CA -0.791 53.983 54.840 -0.109 0.000 0.815 78 L CB 2.012 43.973 42.059 -0.164 0.000 1.295 78 L HN 0.408 nan 8.230 nan 0.000 0.438 79 F N -0.192 119.699 119.950 -0.099 0.000 2.377 79 F HA 0.236 4.763 4.527 -0.001 0.000 0.328 79 F C 1.448 177.247 175.800 -0.002 0.000 1.094 79 F CA -0.070 57.907 58.000 -0.037 0.000 1.093 79 F CB 0.860 39.867 39.000 0.012 0.000 1.214 79 F HN 0.542 nan 8.300 nan 0.000 0.518 80 H N 1.852 120.363 119.070 -0.931 0.000 2.272 80 H HA -0.264 4.292 4.556 -0.001 0.000 0.289 80 H C 2.161 177.407 175.328 -0.137 0.000 1.100 80 H CA 2.696 58.449 56.048 -0.491 0.000 1.209 80 H CB -0.114 29.349 29.762 -0.498 0.000 1.348 80 H HN 0.839 nan 8.280 nan 0.000 0.481 81 E N -1.028 119.215 120.200 0.072 0.000 2.086 81 E HA -0.226 4.123 4.350 -0.001 0.000 0.200 81 E C 1.969 178.703 176.600 0.224 0.000 1.012 81 E CA 2.127 58.703 56.400 0.294 0.000 0.812 81 E CB -0.107 29.855 29.700 0.437 0.000 0.743 81 E HN 0.631 nan 8.360 nan 0.000 0.453 82 T N 1.425 116.097 114.554 0.197 0.000 2.867 82 T HA -0.145 4.204 4.350 -0.001 0.000 0.268 82 T C 1.759 176.517 174.700 0.096 0.000 1.057 82 T CA 0.953 63.167 62.100 0.190 0.000 1.136 82 T CB -0.254 68.685 68.868 0.118 0.000 0.874 82 T HN 0.140 nan 8.240 nan 0.000 0.466 83 L N 0.413 121.545 121.223 -0.151 0.000 2.187 83 L HA -0.053 4.286 4.340 -0.001 0.000 0.213 83 L C 0.974 177.525 176.870 -0.531 0.000 1.100 83 L CA 1.629 56.224 54.840 -0.409 0.000 0.765 83 L CB -0.584 41.044 42.059 -0.719 0.000 0.904 83 L HN 0.293 nan 8.230 nan 0.000 0.437 84 Y N -0.944 119.332 120.300 -0.040 0.000 2.607 84 Y HA 0.367 4.916 4.550 -0.001 0.000 0.266 84 Y C 0.741 176.615 175.900 -0.044 0.000 1.178 84 Y CA -0.651 57.422 58.100 -0.045 0.000 1.226 84 Y CB -0.203 38.221 38.460 -0.060 0.000 1.144 84 Y HN 0.256 nan 8.280 nan 0.000 0.528 85 Q N 0.445 120.269 119.800 0.039 0.000 2.204 85 Q HA 0.518 4.857 4.340 -0.001 0.000 0.254 85 Q C -0.556 175.092 176.000 -0.587 0.000 0.981 85 Q CA -0.895 54.826 55.803 -0.136 0.000 0.897 85 Q CB 1.980 30.743 28.738 0.041 0.000 1.273 85 Q HN 0.139 nan 8.270 nan 0.000 0.464 86 K N -0.032 119.950 120.400 -0.697 0.000 2.395 86 K HA 0.676 4.996 4.320 -0.001 0.000 0.247 86 K C -1.015 175.079 176.600 -0.844 0.000 0.973 86 K CA -0.731 55.105 56.287 -0.753 0.000 0.828 86 K CB 1.915 34.227 32.500 -0.314 0.000 1.272 86 K HN 0.636 nan 8.250 nan 0.000 0.439 87 A N 0.785 123.266 122.820 -0.565 0.000 2.296 87 A HA 0.096 4.415 4.320 -0.001 0.000 0.264 87 A C 0.470 178.007 177.584 -0.078 0.000 1.097 87 A CA -0.172 51.771 52.037 -0.156 0.000 0.811 87 A CB 0.066 19.096 19.000 0.051 0.000 1.072 87 A HN 0.844 nan 8.150 nan 0.000 0.495 88 D N 0.447 120.855 120.400 0.014 0.000 2.158 88 D HA -0.185 4.455 4.640 -0.001 0.000 0.197 88 D C 1.001 177.305 176.300 0.008 0.000 0.995 88 D CA 1.984 56.001 54.000 0.028 0.000 0.846 88 D CB -0.301 40.540 40.800 0.069 0.000 0.941 88 D HN 0.753 nan 8.370 nan 0.000 0.456 89 D N -0.822 119.581 120.400 0.005 0.000 2.378 89 D HA 0.061 4.701 4.640 -0.001 0.000 0.227 89 D C 1.545 177.835 176.300 -0.016 0.000 1.012 89 D CA 0.923 54.924 54.000 0.001 0.000 0.905 89 D CB -0.219 40.587 40.800 0.009 0.000 0.895 89 D HN 0.292 nan 8.370 nan 0.000 0.532 90 G N 0.115 108.892 108.800 -0.040 0.000 2.195 90 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.246 90 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.246 90 G C 0.289 175.147 174.900 -0.071 0.000 0.984 90 G CA -0.152 44.915 45.100 -0.054 0.000 0.633 90 G HN 0.452 nan 8.290 nan 0.000 0.525 91 R N 1.417 121.880 120.500 -0.062 0.000 2.370 91 R HA 0.351 4.691 4.340 -0.001 0.000 0.309 91 R C -2.430 173.805 176.300 -0.108 0.000 1.059 91 R CA -1.372 54.696 56.100 -0.053 0.000 0.981 91 R CB 0.400 30.693 30.300 -0.011 0.000 0.972 91 R HN 0.159 nan 8.270 nan 0.000 0.437 92 P HA -0.068 nan 4.420 nan 0.000 0.268 92 P C 0.215 177.492 177.300 -0.037 0.000 1.205 92 P CA 0.095 63.121 63.100 -0.123 0.000 0.771 92 P CB 0.352 32.020 31.700 -0.055 0.000 0.858 93 F N 4.068 123.984 119.950 -0.055 0.000 2.154 93 F HA -0.128 4.398 4.527 -0.001 0.000 0.301 93 F C -0.491 175.261 175.800 -0.080 0.000 1.087 93 F CA 1.669 59.625 58.000 -0.074 0.000 1.274 93 F CB -2.685 36.261 39.000 -0.091 0.000 1.009 93 F HN 0.439 nan 8.300 nan 0.000 0.485 94 P HA -0.212 nan 4.420 nan 0.000 0.216 94 P C 1.746 179.060 177.300 0.025 0.000 1.150 94 P CA 1.709 64.817 63.100 0.013 0.000 0.837 94 P CB -0.168 31.506 31.700 -0.044 0.000 0.786 95 Q N -0.237 119.580 119.800 0.029 0.000 2.084 95 Q HA -0.128 4.212 4.340 -0.001 0.000 0.202 95 Q C 1.873 177.895 176.000 0.037 0.000 0.978 95 Q CA 1.492 57.310 55.803 0.025 0.000 0.844 95 Q CB -0.445 28.302 28.738 0.015 0.000 0.898 95 Q HN 0.014 nan 8.270 nan 0.000 0.426 96 V N 1.089 121.042 119.914 0.065 0.000 2.255 96 V HA -0.312 3.807 4.120 -0.001 0.000 0.247 96 V C 2.311 178.429 176.094 0.040 0.000 1.051 96 V CA 1.905 64.246 62.300 0.067 0.000 1.018 96 V CB -0.560 31.341 31.823 0.130 0.000 0.641 96 V HN 0.402 nan 8.190 nan 0.000 0.445 97 I N -0.343 120.247 120.570 0.033 0.000 2.163 97 I HA -0.298 3.871 4.170 -0.001 0.000 0.243 97 I C 2.593 178.724 176.117 0.024 0.000 1.085 97 I CA 1.845 63.155 61.300 0.016 0.000 1.347 97 I CB -0.487 37.515 38.000 0.005 0.000 1.044 97 I HN 0.286 nan 8.210 nan 0.000 0.408 98 K N 0.379 120.794 120.400 0.025 0.000 2.057 98 K HA -0.114 4.206 4.320 -0.001 0.000 0.207 98 K C 2.220 178.833 176.600 0.021 0.000 1.049 98 K CA 1.597 57.899 56.287 0.024 0.000 0.931 98 K CB -0.255 32.258 32.500 0.022 0.000 0.714 98 K HN 0.158 nan 8.250 nan 0.000 0.440 99 S N 1.166 116.878 115.700 0.021 0.000 2.440 99 S HA -0.092 4.377 4.470 -0.001 0.000 0.238 99 S C 1.269 175.879 174.600 0.017 0.000 1.010 99 S CA 1.229 59.440 58.200 0.018 0.000 0.972 99 S CB -0.031 63.181 63.200 0.019 0.000 0.774 99 S HN 0.279 nan 8.310 nan 0.000 0.501 100 K N 0.152 120.564 120.400 0.019 0.000 2.387 100 K HA 0.254 4.573 4.320 -0.001 0.000 0.198 100 K C 1.093 177.703 176.600 0.016 0.000 1.022 100 K CA 0.385 56.682 56.287 0.017 0.000 1.128 100 K CB 0.424 32.936 32.500 0.021 0.000 0.853 100 K HN 0.349 nan 8.250 nan 0.000 0.523 101 G N 1.008 109.817 108.800 0.016 0.000 2.141 101 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.242 101 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.242 101 G C 0.270 175.177 174.900 0.013 0.000 0.982 101 G CA -0.160 44.948 45.100 0.012 0.000 0.662 101 G HN 0.479 nan 8.290 nan 0.000 0.527 102 G N -1.085 107.728 108.800 0.022 0.000 2.410 102 G HA2 0.700 4.660 3.960 -0.001 0.000 0.330 102 G HA3 0.700 4.660 3.960 -0.001 0.000 0.330 102 G C -0.167 174.765 174.900 0.054 0.000 1.142 102 G CA -0.113 45.006 45.100 0.030 0.000 0.902 102 G HN 0.856 nan 8.290 nan 0.000 0.491 103 V N 0.752 120.717 119.914 0.085 0.000 2.539 103 V HA 0.311 4.431 4.120 -0.001 0.000 0.292 103 V C 0.240 176.500 176.094 0.275 0.000 1.045 103 V CA -0.616 61.779 62.300 0.159 0.000 0.945 103 V CB 1.626 33.542 31.823 0.156 0.000 0.993 103 V HN 0.473 nan 8.190 nan 0.000 0.464 104 V N 3.629 123.641 119.914 0.163 0.000 2.432 104 V HA 0.687 4.806 4.120 -0.001 0.000 0.275 104 V C 0.763 176.655 176.094 -0.337 0.000 1.043 104 V CA 0.032 62.327 62.300 -0.008 0.000 0.925 104 V CB 1.193 32.971 31.823 -0.075 0.000 0.985 104 V HN 1.017 nan 8.190 nan 0.000 0.466 105 G N 3.505 111.816 108.800 -0.815 0.000 2.511 105 G HA2 0.749 4.708 3.960 -0.001 0.000 0.318 105 G HA3 0.749 4.708 3.960 -0.001 0.000 0.318 105 G C -1.546 172.875 174.900 -0.798 0.000 1.210 105 G CA -0.560 43.517 45.100 -1.706 0.000 0.969 105 G HN 0.599 nan 8.290 nan 0.000 0.484 106 I N -0.332 119.838 120.570 -0.667 0.000 2.569 106 I HA 0.422 4.591 4.170 -0.001 0.000 0.290 106 I C -0.261 175.662 176.117 -0.323 0.000 1.088 106 I CA -1.141 59.851 61.300 -0.513 0.000 1.047 106 I CB 2.055 39.595 38.000 -0.767 0.000 1.237 106 I HN 0.394 nan 8.210 nan 0.000 0.421 107 K N 6.194 126.466 120.400 -0.213 0.000 2.322 107 K HA 0.345 4.664 4.320 -0.001 0.000 0.283 107 K C 0.312 176.874 176.600 -0.064 0.000 1.042 107 K CA 0.162 56.407 56.287 -0.070 0.000 0.958 107 K CB 0.954 33.473 32.500 0.031 0.000 0.984 107 K HN 0.637 nan 8.250 nan 0.000 0.473 108 V N -0.051 119.886 119.914 0.038 0.000 3.502 108 V HA 0.089 4.208 4.120 -0.001 0.000 0.288 108 V C 0.160 176.296 176.094 0.071 0.000 1.461 108 V CA 0.008 62.394 62.300 0.144 0.000 1.029 108 V CB -0.404 31.617 31.823 0.330 0.000 0.843 108 V HN 0.819 nan 8.190 nan 0.000 0.438 109 D N 0.825 121.111 120.400 -0.189 0.000 2.358 109 D HA 0.224 4.863 4.640 -0.001 0.000 0.244 109 D C 0.248 176.322 176.300 -0.376 0.000 1.163 109 D CA -0.305 53.279 54.000 -0.694 0.000 0.945 109 D CB 0.713 40.675 40.800 -1.396 0.000 1.152 109 D HN 0.229 nan 8.370 nan 0.000 0.451 110 K N 0.513 120.672 120.400 -0.402 0.000 2.861 110 K HA 0.426 4.746 4.320 -0.001 0.000 0.210 110 K C 0.112 176.601 176.600 -0.185 0.000 1.112 110 K CA -0.303 55.872 56.287 -0.187 0.000 1.076 110 K CB 0.555 32.997 32.500 -0.098 0.000 0.853 110 K HN 0.747 nan 8.250 nan 0.000 0.463 111 G N 0.810 109.456 108.800 -0.258 0.000 2.781 111 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.683 111 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.683 111 G C -0.248 174.540 174.900 -0.188 0.000 1.390 111 G CA -0.534 44.452 45.100 -0.191 0.000 0.850 111 G HN 0.198 nan 8.290 nan 0.000 0.557 112 V N -1.648 118.190 119.914 -0.127 0.000 2.904 112 V HA 0.870 4.989 4.120 -0.001 0.000 0.305 112 V C 1.007 177.072 176.094 -0.049 0.000 1.067 112 V CA 0.122 62.371 62.300 -0.084 0.000 1.044 112 V CB 1.196 32.986 31.823 -0.056 0.000 1.050 112 V HN 2.252 nan 8.190 nan 0.000 0.475 113 V N -0.324 119.575 119.914 -0.024 0.000 2.925 113 V HA 0.745 4.864 4.120 -0.001 0.000 0.311 113 V C -2.723 173.373 176.094 0.003 0.000 1.104 113 V CA -2.247 60.048 62.300 -0.009 0.000 0.954 113 V CB 1.805 33.628 31.823 -0.000 0.000 1.022 113 V HN 0.893 nan 8.190 nan 0.000 0.427 114 P HA 0.319 nan 4.420 nan 0.000 0.271 114 P C -0.790 176.519 177.300 0.016 0.000 1.216 114 P CA -0.116 62.990 63.100 0.010 0.000 0.776 114 P CB 1.166 32.871 31.700 0.009 0.000 0.881 115 L N 2.572 123.806 121.223 0.019 0.000 2.255 115 L HA 0.390 4.729 4.340 -0.001 0.000 0.289 115 L C 1.043 177.925 176.870 0.019 0.000 1.046 115 L CA -0.826 54.027 54.840 0.021 0.000 0.816 115 L CB 0.921 42.994 42.059 0.024 0.000 1.197 115 L HN 0.428 nan 8.230 nan 0.000 0.427 116 A N 2.635 125.466 122.820 0.018 0.000 2.483 116 A HA 0.439 4.758 4.320 -0.001 0.000 0.238 116 A C 1.271 178.865 177.584 0.016 0.000 1.070 116 A CA 0.637 52.684 52.037 0.016 0.000 0.770 116 A CB 0.060 19.069 19.000 0.014 0.000 1.008 116 A HN 1.130 nan 8.150 nan 0.000 0.497 117 G N 0.819 109.629 108.800 0.015 0.000 2.148 117 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.254 117 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.254 117 G C 0.421 175.332 174.900 0.017 0.000 0.981 117 G CA 1.289 46.398 45.100 0.014 0.000 0.670 117 G HN 2.313 nan 8.290 nan 0.000 0.528 118 T N -3.032 111.536 114.554 0.023 0.000 2.926 118 T HA 0.565 4.914 4.350 -0.001 0.000 0.289 118 T C 0.009 174.731 174.700 0.037 0.000 1.054 118 T CA -0.176 61.943 62.100 0.031 0.000 1.015 118 T CB 1.904 70.791 68.868 0.030 0.000 1.167 118 T HN 0.237 nan 8.240 nan 0.000 0.526 119 N N 0.181 118.912 118.700 0.051 0.000 2.968 119 N HA 0.344 5.084 4.740 -0.001 0.000 0.271 119 N C 1.157 176.691 175.510 0.039 0.000 1.174 119 N CA 0.286 53.369 53.050 0.055 0.000 1.096 119 N CB -0.798 37.739 38.487 0.083 0.000 1.403 119 N HN 1.161 nan 8.380 nan 0.000 0.522 120 G N 1.489 110.308 108.800 0.030 0.000 2.198 120 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.260 120 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.260 120 G C -0.197 174.716 174.900 0.022 0.000 1.025 120 G CA 0.131 45.245 45.100 0.024 0.000 0.769 120 G HN 0.607 nan 8.290 nan 0.000 0.507 121 E N -0.050 120.165 120.200 0.025 0.000 2.280 121 E HA 0.652 5.001 4.350 -0.001 0.000 0.264 121 E C 0.695 177.307 176.600 0.020 0.000 1.064 121 E CA 0.140 56.554 56.400 0.023 0.000 0.900 121 E CB 1.105 30.822 29.700 0.027 0.000 1.123 121 E HN 0.456 nan 8.360 nan 0.000 0.418 122 T N -2.025 112.540 114.554 0.019 0.000 2.865 122 T HA 0.551 4.901 4.350 -0.001 0.000 0.294 122 T C -0.256 174.460 174.700 0.027 0.000 1.119 122 T CA -0.784 61.327 62.100 0.017 0.000 1.007 122 T CB 1.969 70.841 68.868 0.006 0.000 1.225 122 T HN 0.388 nan 8.240 nan 0.000 0.515 123 T N -0.631 113.942 114.554 0.032 0.000 2.742 123 T HA 0.728 5.077 4.350 -0.001 0.000 0.282 123 T C -1.095 173.634 174.700 0.049 0.000 1.025 123 T CA -0.433 61.702 62.100 0.058 0.000 1.020 123 T CB 1.662 70.573 68.868 0.072 0.000 1.317 123 T HN 0.868 nan 8.240 nan 0.000 0.538 124 T N 1.879 116.496 114.554 0.106 0.000 2.876 124 T HA 0.560 4.909 4.350 -0.001 0.000 0.289 124 T C -0.762 173.992 174.700 0.090 0.000 1.014 124 T CA -0.729 61.372 62.100 0.002 0.000 0.986 124 T CB 1.593 70.385 68.868 -0.127 0.000 1.021 124 T HN 0.720 nan 8.240 nan 0.000 0.458 125 Q N 0.695 120.446 119.800 -0.082 0.000 2.240 125 Q HA 0.779 5.118 4.340 -0.001 0.000 0.260 125 Q C 0.505 176.433 176.000 -0.121 0.000 1.018 125 Q CA -1.000 54.818 55.803 0.025 0.000 0.898 125 Q CB 1.454 30.197 28.738 0.008 0.000 1.301 125 Q HN 0.865 nan 8.270 nan 0.000 0.469 126 G N -0.314 108.573 108.800 0.145 0.000 2.559 126 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.202 126 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.202 126 G C 0.411 175.567 174.900 0.426 0.000 0.992 126 G CA -0.004 45.199 45.100 0.172 0.000 0.764 126 G HN 0.487 nan 8.290 nan 0.000 0.525 127 L N 0.775 122.242 121.223 0.405 0.000 2.240 127 L HA 0.185 4.524 4.340 -0.001 0.000 0.211 127 L C 0.454 177.421 176.870 0.162 0.000 1.106 127 L CA 0.305 55.301 54.840 0.260 0.000 0.793 127 L CB -0.294 41.863 42.059 0.164 0.000 0.927 127 L HN 0.043 nan 8.230 nan 0.000 0.446 128 D N 1.389 121.869 120.400 0.133 0.000 2.412 128 D HA 0.194 4.834 4.640 -0.001 0.000 0.257 128 D C 1.269 177.615 176.300 0.076 0.000 1.217 128 D CA 1.160 55.212 54.000 0.086 0.000 0.897 128 D CB 0.767 41.606 40.800 0.065 0.000 1.132 128 D HN 0.297 nan 8.370 nan 0.000 0.493 129 G N 2.137 110.972 108.800 0.059 0.000 2.166 129 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.260 129 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.260 129 G C 1.029 175.964 174.900 0.059 0.000 0.986 129 G CA 0.557 45.682 45.100 0.043 0.000 0.683 129 G HN 0.517 nan 8.290 nan 0.000 0.527 130 L N 1.105 122.387 121.223 0.099 0.000 2.083 130 L HA 0.090 4.429 4.340 -0.001 0.000 0.209 130 L C 2.724 179.655 176.870 0.100 0.000 1.083 130 L CA 3.069 57.992 54.840 0.139 0.000 0.752 130 L CB -0.774 41.403 42.059 0.196 0.000 0.899 130 L HN 0.383 nan 8.230 nan 0.000 0.433 131 S N -0.805 114.934 115.700 0.066 0.000 2.359 131 S HA -0.218 4.251 4.470 -0.001 0.000 0.224 131 S C 1.860 176.476 174.600 0.026 0.000 1.035 131 S CA 1.594 59.821 58.200 0.045 0.000 1.018 131 S CB -0.219 62.999 63.200 0.030 0.000 0.876 131 S HN 0.602 nan 8.310 nan 0.000 0.448 132 E N 0.910 121.115 120.200 0.009 0.000 2.077 132 E HA -0.028 4.322 4.350 -0.001 0.000 0.193 132 E C 2.357 178.920 176.600 -0.062 0.000 0.989 132 E CA 1.001 57.389 56.400 -0.020 0.000 0.800 132 E CB -0.182 29.504 29.700 -0.024 0.000 0.746 132 E HN 0.467 nan 8.360 nan 0.000 0.452 133 R N -0.301 120.156 120.500 -0.071 0.000 2.073 133 R HA -0.088 4.251 4.340 -0.001 0.000 0.234 133 R C 2.398 178.580 176.300 -0.197 0.000 1.134 133 R CA 1.440 57.405 56.100 -0.225 0.000 0.952 133 R CB -0.687 29.554 30.300 -0.098 0.000 0.850 133 R HN 0.254 nan 8.270 nan 0.000 0.433 134 C N 0.149 119.485 119.300 0.060 0.000 2.429 134 C HA -0.077 4.383 4.460 -0.001 0.000 0.277 134 C C 2.954 177.999 174.990 0.092 0.000 1.262 134 C CA 0.785 59.902 59.018 0.166 0.000 1.733 134 C CB -0.970 26.855 27.740 0.141 0.000 2.010 134 C HN 0.608 nan 8.230 nan 0.000 0.483 135 A N -0.175 122.664 122.820 0.031 0.000 1.902 135 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 135 A C 2.058 179.650 177.584 0.012 0.000 1.181 135 A CA 2.228 54.278 52.037 0.021 0.000 0.623 135 A CB -0.653 18.350 19.000 0.005 0.000 0.818 135 A HN 0.603 nan 8.150 nan 0.000 0.443 136 Q N -1.297 118.476 119.800 -0.045 0.000 2.046 136 Q HA -0.148 4.191 4.340 -0.001 0.000 0.200 136 Q C 1.757 177.778 176.000 0.035 0.000 0.975 136 Q CA 1.907 57.679 55.803 -0.052 0.000 0.836 136 Q CB -0.553 28.092 28.738 -0.155 0.000 0.896 136 Q HN 0.677 nan 8.270 nan 0.000 0.428 137 Y N 0.405 120.742 120.300 0.062 0.000 2.207 137 Y HA -0.164 4.385 4.550 -0.001 0.000 0.287 137 Y C 2.201 178.093 175.900 -0.013 0.000 1.156 137 Y CA 1.526 59.634 58.100 0.013 0.000 1.182 137 Y CB -0.604 37.852 38.460 -0.007 0.000 0.979 137 Y HN 0.128 nan 8.280 nan 0.000 0.521 138 K N 1.066 121.564 120.400 0.163 0.000 2.026 138 K HA -0.196 4.123 4.320 -0.001 0.000 0.208 138 K C 2.133 178.774 176.600 0.067 0.000 1.048 138 K CA 1.806 58.148 56.287 0.092 0.000 0.929 138 K CB -0.320 32.224 32.500 0.074 0.000 0.713 138 K HN 0.168 nan 8.250 nan 0.000 0.439 139 K N -0.004 120.435 120.400 0.065 0.000 2.152 139 K HA -0.140 4.179 4.320 -0.001 0.000 0.206 139 K C 0.233 176.869 176.600 0.060 0.000 1.048 139 K CA 1.793 58.112 56.287 0.052 0.000 0.933 139 K CB -0.048 32.478 32.500 0.045 0.000 0.721 139 K HN 0.191 nan 8.250 nan 0.000 0.447 140 D N -0.902 119.548 120.400 0.084 0.000 2.336 140 D HA 0.108 4.747 4.640 -0.001 0.000 0.228 140 D C 0.800 177.094 176.300 -0.009 0.000 1.120 140 D CA 0.773 54.816 54.000 0.071 0.000 0.839 140 D CB 0.837 41.735 40.800 0.162 0.000 0.932 140 D HN 0.524 nan 8.370 nan 0.000 0.509 141 G N 0.154 108.956 108.800 0.002 0.000 2.238 141 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.217 141 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.217 141 G C 0.566 175.443 174.900 -0.037 0.000 0.996 141 G CA -0.071 45.015 45.100 -0.022 0.000 0.632 141 G HN 0.573 nan 8.290 nan 0.000 0.503 142 A N 0.312 123.100 122.820 -0.052 0.000 2.363 142 A HA 0.625 4.944 4.320 -0.001 0.000 0.270 142 A C 0.695 178.270 177.584 -0.017 0.000 1.121 142 A CA 0.662 52.641 52.037 -0.097 0.000 0.800 142 A CB 0.458 19.350 19.000 -0.180 0.000 1.052 142 A HN 0.137 nan 8.150 nan 0.000 0.493 143 D N 0.166 120.576 120.400 0.017 0.000 2.474 143 D HA 0.218 4.857 4.640 -0.001 0.000 0.213 143 D C -0.425 176.005 176.300 0.216 0.000 1.120 143 D CA 0.800 54.871 54.000 0.118 0.000 0.836 143 D CB 0.416 41.306 40.800 0.150 0.000 1.019 143 D HN 0.543 nan 8.370 nan 0.000 0.507 144 F N -0.012 119.939 119.950 0.001 0.000 2.662 144 F HA 0.791 5.318 4.527 -0.001 0.000 0.312 144 F C -1.454 174.360 175.800 0.025 0.000 1.113 144 F CA -1.542 56.464 58.000 0.009 0.000 0.951 144 F CB 1.164 40.163 39.000 -0.003 0.000 1.344 144 F HN -0.191 nan 8.300 nan 0.000 0.462 145 A N 1.882 124.810 122.820 0.180 0.000 2.435 145 A HA 0.833 5.153 4.320 -0.001 0.000 0.296 145 A C -1.564 176.209 177.584 0.315 0.000 1.147 145 A CA -0.901 51.211 52.037 0.124 0.000 0.775 145 A CB 2.026 21.178 19.000 0.252 0.000 1.340 145 A HN 0.825 nan 8.150 nan 0.000 0.427 146 K N 0.852 121.389 120.400 0.229 0.000 2.378 146 K HA 0.430 4.749 4.320 -0.001 0.000 0.252 146 K C -2.272 174.393 176.600 0.108 0.000 0.931 146 K CA -0.389 56.022 56.287 0.207 0.000 0.794 146 K CB 1.832 34.401 32.500 0.115 0.000 1.181 146 K HN 0.819 nan 8.250 nan 0.000 0.425 147 W N 6.235 127.371 121.300 -0.273 0.000 3.036 147 W HA 0.341 5.000 4.660 -0.001 0.000 0.337 147 W C -1.613 174.727 176.519 -0.299 0.000 1.055 147 W CA -0.522 56.508 57.345 -0.524 0.000 1.248 147 W CB 1.049 29.614 29.460 -1.492 0.000 1.335 147 W HN 0.724 nan 8.180 nan 0.000 0.446 148 R N 5.205 125.582 120.500 -0.204 0.000 2.255 148 R HA 0.628 4.967 4.340 -0.001 0.000 0.326 148 R C -1.102 175.150 176.300 -0.080 0.000 0.986 148 R CA 0.033 56.089 56.100 -0.073 0.000 0.847 148 R CB 0.865 31.115 30.300 -0.083 0.000 1.111 148 R HN 0.434 nan 8.270 nan 0.000 0.452 149 C N 3.845 123.188 119.300 0.072 0.000 2.391 149 C HA 0.644 5.104 4.460 -0.001 0.000 0.339 149 C C -0.559 174.452 174.990 0.034 0.000 1.205 149 C CA -0.536 58.530 59.018 0.080 0.000 1.937 149 C CB 1.589 29.415 27.740 0.142 0.000 2.341 149 C HN 0.571 nan 8.230 nan 0.000 0.516 150 V N 4.733 124.660 119.914 0.021 0.000 2.531 150 V HA 0.579 4.698 4.120 -0.001 0.000 0.301 150 V C -0.733 175.372 176.094 0.018 0.000 1.034 150 V CA -0.464 61.845 62.300 0.016 0.000 0.865 150 V CB 1.470 33.295 31.823 0.004 0.000 0.995 150 V HN 0.577 nan 8.190 nan 0.000 0.424 151 L N 4.184 125.417 121.223 0.017 0.000 2.341 151 L HA 0.737 5.077 4.340 -0.001 0.000 0.267 151 L C -0.275 176.600 176.870 0.008 0.000 1.009 151 L CA -0.715 54.133 54.840 0.012 0.000 0.819 151 L CB 2.150 44.214 42.059 0.007 0.000 1.323 151 L HN 0.856 nan 8.230 nan 0.000 0.425 152 K N 0.876 121.278 120.400 0.003 0.000 2.371 152 K HA 0.710 5.029 4.320 -0.001 0.000 0.251 152 K C -1.132 175.449 176.600 -0.032 0.000 0.934 152 K CA -0.676 55.610 56.287 -0.002 0.000 0.798 152 K CB 2.297 34.806 32.500 0.015 0.000 1.204 152 K HN 0.409 nan 8.250 nan 0.000 0.427 153 I N 2.546 123.067 120.570 -0.081 0.000 2.312 153 I HA 0.386 4.555 4.170 -0.001 0.000 0.291 153 I C 0.309 176.374 176.117 -0.086 0.000 1.031 153 I CA -0.087 61.114 61.300 -0.165 0.000 1.293 153 I CB 1.238 38.933 38.000 -0.508 0.000 1.403 153 I HN 0.962 nan 8.210 nan 0.000 0.484 154 G N 3.863 112.629 108.800 -0.056 0.000 2.870 154 G HA2 0.235 4.194 3.960 -0.001 0.000 0.299 154 G HA3 0.235 4.194 3.960 -0.001 0.000 0.299 154 G C 0.119 174.972 174.900 -0.079 0.000 1.324 154 G CA -0.199 44.876 45.100 -0.043 0.000 0.808 154 G HN 0.450 nan 8.290 nan 0.000 0.535 155 E N -0.741 119.359 120.200 -0.166 0.000 2.110 155 E HA -0.084 4.265 4.350 -0.001 0.000 0.193 155 E C 1.209 177.628 176.600 -0.301 0.000 0.988 155 E CA 1.601 57.817 56.400 -0.306 0.000 0.804 155 E CB 0.031 29.407 29.700 -0.540 0.000 0.745 155 E HN 0.446 nan 8.360 nan 0.000 0.458 156 H N -1.386 117.692 119.070 0.014 0.000 2.785 156 H HA 0.288 4.843 4.556 -0.001 0.000 0.268 156 H C -0.245 175.092 175.328 0.014 0.000 1.153 156 H CA 0.662 56.719 56.048 0.015 0.000 1.111 156 H CB 0.026 29.797 29.762 0.015 0.000 1.633 156 H HN 0.124 nan 8.280 nan 0.000 0.576 157 T N -0.985 113.615 114.554 0.076 0.000 2.907 157 T HA 0.445 4.795 4.350 -0.001 0.000 0.292 157 T C -3.145 171.565 174.700 0.017 0.000 1.043 157 T CA -2.309 59.820 62.100 0.048 0.000 1.003 157 T CB 3.336 72.224 68.868 0.033 0.000 1.084 157 T HN -0.173 nan 8.240 nan 0.000 0.483 158 P HA 0.232 nan 4.420 nan 0.000 0.276 158 P C 0.162 177.485 177.300 0.039 0.000 1.230 158 P CA -0.226 62.888 63.100 0.024 0.000 0.776 158 P CB 0.852 32.558 31.700 0.011 0.000 0.888 159 S N 2.103 117.828 115.700 0.042 0.000 2.624 159 S HA 0.354 4.823 4.470 -0.001 0.000 0.263 159 S C 1.651 176.270 174.600 0.031 0.000 1.287 159 S CA -0.039 58.188 58.200 0.044 0.000 0.990 159 S CB 0.517 63.742 63.200 0.042 0.000 0.950 159 S HN 0.506 nan 8.310 nan 0.000 0.561 160 A N 0.853 123.690 122.820 0.029 0.000 1.917 160 A HA -0.084 4.235 4.320 -0.001 0.000 0.219 160 A C 2.061 179.656 177.584 0.019 0.000 1.182 160 A CA 1.796 53.846 52.037 0.022 0.000 0.633 160 A CB -1.143 17.869 19.000 0.020 0.000 0.819 160 A HN 0.980 nan 8.150 nan 0.000 0.448 161 L N -0.238 120.997 121.223 0.020 0.000 2.017 161 L HA -0.082 4.257 4.340 -0.001 0.000 0.208 161 L C 2.676 179.559 176.870 0.021 0.000 1.073 161 L CA 2.421 57.273 54.840 0.020 0.000 0.745 161 L CB -0.931 41.140 42.059 0.020 0.000 0.894 161 L HN 0.343 nan 8.230 nan 0.000 0.432 162 A N -0.203 122.631 122.820 0.023 0.000 1.883 162 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 162 A C 2.289 179.884 177.584 0.018 0.000 1.186 162 A CA 2.256 54.306 52.037 0.023 0.000 0.624 162 A CB -0.954 18.061 19.000 0.025 0.000 0.822 162 A HN 0.551 nan 8.150 nan 0.000 0.444 163 I N -1.015 119.563 120.570 0.014 0.000 2.179 163 I HA -0.267 3.902 4.170 -0.001 0.000 0.242 163 I C 2.779 178.897 176.117 0.002 0.000 1.088 163 I CA 1.654 62.957 61.300 0.005 0.000 1.357 163 I CB -0.336 37.664 38.000 0.002 0.000 1.051 163 I HN 0.402 nan 8.210 nan 0.000 0.409 164 M N 0.890 120.494 119.600 0.007 0.000 2.086 164 M HA -0.233 4.246 4.480 -0.001 0.000 0.261 164 M C 2.234 178.539 176.300 0.009 0.000 1.067 164 M CA 2.111 57.416 55.300 0.008 0.000 1.116 164 M CB -0.694 31.914 32.600 0.013 0.000 1.348 164 M HN 0.157 nan 8.290 nan 0.000 0.407 165 E N 0.821 121.031 120.200 0.016 0.000 2.051 165 E HA -0.163 4.187 4.350 -0.001 0.000 0.192 165 E C 1.635 178.247 176.600 0.020 0.000 0.991 165 E CA 1.886 58.299 56.400 0.023 0.000 0.799 165 E CB -0.568 29.151 29.700 0.032 0.000 0.748 165 E HN 0.561 nan 8.360 nan 0.000 0.449 166 N N 0.039 118.753 118.700 0.024 0.000 2.188 166 N HA -0.119 4.620 4.740 -0.001 0.000 0.184 166 N C 1.623 177.125 175.510 -0.013 0.000 1.018 166 N CA 1.321 54.390 53.050 0.033 0.000 0.858 166 N CB -0.192 38.318 38.487 0.038 0.000 0.989 166 N HN 0.321 nan 8.380 nan 0.000 0.426 167 A N 1.223 124.021 122.820 -0.036 0.000 1.898 167 A HA -0.138 4.182 4.320 -0.001 0.000 0.216 167 A C 2.115 179.627 177.584 -0.120 0.000 1.181 167 A CA 1.443 53.432 52.037 -0.081 0.000 0.620 167 A CB -0.668 18.293 19.000 -0.065 0.000 0.819 167 A HN 0.293 nan 8.150 nan 0.000 0.442 168 N N -0.395 118.256 118.700 -0.081 0.000 2.142 168 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 168 N C 1.529 176.903 175.510 -0.226 0.000 1.023 168 N CA 1.538 54.520 53.050 -0.113 0.000 0.852 168 N CB -0.272 38.219 38.487 0.006 0.000 0.998 168 N HN 0.132 nan 8.380 nan 0.000 0.424 169 V N 0.333 120.164 119.914 -0.137 0.000 2.515 169 V HA -0.078 4.042 4.120 -0.001 0.000 0.250 169 V C 2.000 177.859 176.094 -0.391 0.000 1.058 169 V CA 1.186 63.380 62.300 -0.177 0.000 1.064 169 V CB -0.340 31.497 31.823 0.025 0.000 0.675 169 V HN 0.355 nan 8.190 nan 0.000 0.461 170 L N -0.124 120.910 121.223 -0.315 0.000 2.083 170 L HA -0.102 4.238 4.340 -0.001 0.000 0.209 170 L C 2.705 179.395 176.870 -0.301 0.000 1.083 170 L CA 1.572 56.210 54.840 -0.337 0.000 0.752 170 L CB -0.710 41.243 42.059 -0.177 0.000 0.899 170 L HN 0.415 nan 8.230 nan 0.000 0.433 171 A N -0.447 122.139 122.820 -0.390 0.000 1.898 171 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 171 A C 2.365 179.630 177.584 -0.532 0.000 1.181 171 A CA 1.088 52.827 52.037 -0.497 0.000 0.620 171 A CB -0.329 18.227 19.000 -0.739 0.000 0.819 171 A HN 0.215 nan 8.150 nan 0.000 0.442 172 R N -1.294 118.875 120.500 -0.553 0.000 2.073 172 R HA -0.154 4.185 4.340 -0.001 0.000 0.234 172 R C 2.107 178.252 176.300 -0.258 0.000 1.134 172 R CA 1.807 57.716 56.100 -0.318 0.000 0.952 172 R CB -1.191 28.979 30.300 -0.218 0.000 0.850 172 R HN 0.788 nan 8.270 nan 0.000 0.433 173 Y N 1.104 121.084 120.300 -0.534 0.000 2.128 173 Y HA -0.185 4.364 4.550 -0.001 0.000 0.284 173 Y C 2.162 177.887 175.900 -0.291 0.000 1.154 173 Y CA 1.437 59.207 58.100 -0.549 0.000 1.149 173 Y CB -0.571 37.207 38.460 -1.137 0.000 0.976 173 Y HN 0.041 nan 8.280 nan 0.000 0.505 174 A N -0.311 122.107 122.820 -0.671 0.000 1.902 174 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 174 A C 2.545 179.928 177.584 -0.334 0.000 1.181 174 A CA 2.023 53.686 52.037 -0.623 0.000 0.623 174 A CB -1.523 17.263 19.000 -0.357 0.000 0.818 174 A HN 0.569 nan 8.150 nan 0.000 0.443 175 S N -0.358 115.213 115.700 -0.214 0.000 2.356 175 S HA -0.144 4.326 4.470 -0.001 0.000 0.223 175 S C 1.920 176.474 174.600 -0.077 0.000 1.032 175 S CA 1.555 59.703 58.200 -0.085 0.000 1.005 175 S CB -0.539 62.653 63.200 -0.014 0.000 0.867 175 S HN 0.480 nan 8.310 nan 0.000 0.449 176 I N 0.925 121.437 120.570 -0.096 0.000 2.179 176 I HA -0.226 3.943 4.170 -0.001 0.000 0.242 176 I C 2.608 178.694 176.117 -0.051 0.000 1.088 176 I CA 0.990 62.263 61.300 -0.046 0.000 1.357 176 I CB -0.611 37.381 38.000 -0.012 0.000 1.051 176 I HN 0.421 nan 8.210 nan 0.000 0.409 177 C N 0.402 119.625 119.300 -0.129 0.000 2.413 177 C HA -0.198 4.261 4.460 -0.001 0.000 0.277 177 C C 2.853 177.813 174.990 -0.050 0.000 1.228 177 C CA 0.962 59.920 59.018 -0.099 0.000 1.731 177 C CB -1.157 26.438 27.740 -0.242 0.000 2.042 177 C HN 0.522 nan 8.230 nan 0.000 0.468 178 Q N -0.224 119.538 119.800 -0.064 0.000 2.226 178 Q HA -0.189 4.150 4.340 -0.001 0.000 0.204 178 Q C 2.222 178.225 176.000 0.004 0.000 0.975 178 Q CA 0.992 56.791 55.803 -0.007 0.000 0.866 178 Q CB -0.254 28.495 28.738 0.018 0.000 0.915 178 Q HN 0.671 nan 8.270 nan 0.000 0.440 179 Q N 0.287 120.086 119.800 -0.002 0.000 2.364 179 Q HA -0.061 4.278 4.340 -0.001 0.000 0.207 179 Q C 0.344 176.350 176.000 0.010 0.000 0.970 179 Q CA 0.972 56.778 55.803 0.005 0.000 0.888 179 Q CB 0.054 28.796 28.738 0.007 0.000 0.951 179 Q HN 0.411 nan 8.270 nan 0.000 0.469 180 N N -1.167 117.543 118.700 0.016 0.000 2.234 180 N HA 0.214 4.953 4.740 -0.001 0.000 0.227 180 N C 0.374 175.906 175.510 0.036 0.000 1.151 180 N CA 0.478 53.545 53.050 0.028 0.000 0.865 180 N CB 1.271 39.781 38.487 0.039 0.000 1.066 180 N HN 0.215 nan 8.380 nan 0.000 0.515 181 G N 0.512 109.331 108.800 0.032 0.000 2.155 181 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.257 181 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.257 181 G C -0.195 174.740 174.900 0.058 0.000 0.983 181 G CA -0.113 45.012 45.100 0.042 0.000 0.676 181 G HN 0.219 nan 8.290 nan 0.000 0.528 182 I N 1.059 121.662 120.570 0.055 0.000 2.354 182 I HA 0.363 4.533 4.170 -0.001 0.000 0.292 182 I C 0.798 176.952 176.117 0.063 0.000 0.989 182 I CA -1.137 60.206 61.300 0.072 0.000 1.188 182 I CB 1.555 39.599 38.000 0.072 0.000 1.342 182 I HN -0.142 nan 8.210 nan 0.000 0.457 183 V N 9.361 129.342 119.914 0.112 0.000 2.470 183 V HA 0.180 4.299 4.120 -0.001 0.000 0.276 183 V C -1.907 174.244 176.094 0.095 0.000 1.040 183 V CA -1.100 61.254 62.300 0.090 0.000 1.008 183 V CB 0.941 32.820 31.823 0.093 0.000 0.990 183 V HN 0.575 nan 8.190 nan 0.000 0.477 184 P HA 0.384 nan 4.420 nan 0.000 0.293 184 P C -0.641 176.708 177.300 0.082 0.000 1.300 184 P CA -0.355 62.708 63.100 -0.062 0.000 0.792 184 P CB 1.296 32.688 31.700 -0.513 0.000 0.925 185 I N 3.815 124.543 120.570 0.263 0.000 2.312 185 I HA 0.146 4.316 4.170 -0.001 0.000 0.291 185 I C 0.385 176.663 176.117 0.267 0.000 1.031 185 I CA -0.882 60.532 61.300 0.189 0.000 1.293 185 I CB 1.407 39.525 38.000 0.197 0.000 1.403 185 I HN 0.029 nan 8.210 nan 0.000 0.484 186 V N 6.841 126.839 119.914 0.141 0.000 2.389 186 V HA 0.128 4.248 4.120 -0.001 0.000 0.264 186 V C 0.375 176.503 176.094 0.057 0.000 1.049 186 V CA -0.291 62.081 62.300 0.120 0.000 0.932 186 V CB 0.895 32.701 31.823 -0.028 0.000 1.011 186 V HN 0.716 nan 8.190 nan 0.000 0.475 187 E N 8.333 128.587 120.200 0.090 0.000 2.183 187 E HA 0.361 4.711 4.350 -0.001 0.000 0.250 187 E C -2.617 174.017 176.600 0.057 0.000 0.901 187 E CA -1.919 54.519 56.400 0.062 0.000 0.741 187 E CB 1.791 31.538 29.700 0.079 0.000 1.182 187 E HN 0.456 nan 8.360 nan 0.000 0.425 188 P HA 0.192 nan 4.420 nan 0.000 0.220 188 P C -0.884 176.431 177.300 0.024 0.000 1.828 188 P CA -0.360 62.751 63.100 0.018 0.000 1.159 188 P CB 0.329 32.018 31.700 -0.018 0.000 1.758 189 E N 3.721 123.942 120.200 0.035 0.000 2.257 189 E HA 0.218 4.567 4.350 -0.001 0.000 0.278 189 E C -0.650 175.968 176.600 0.030 0.000 1.049 189 E CA -0.514 55.910 56.400 0.039 0.000 0.876 189 E CB 0.417 30.144 29.700 0.044 0.000 1.035 189 E HN 0.366 nan 8.360 nan 0.000 0.419 190 I N 6.471 127.059 120.570 0.030 0.000 2.307 190 I HA 0.153 4.322 4.170 -0.001 0.000 0.289 190 I C 0.145 176.277 176.117 0.025 0.000 1.021 190 I CA -0.648 60.663 61.300 0.017 0.000 1.224 190 I CB 0.788 38.792 38.000 0.006 0.000 1.376 190 I HN 0.487 nan 8.210 nan 0.000 0.470 191 L N 8.468 129.707 121.223 0.027 0.000 2.483 191 L HA 0.114 4.453 4.340 -0.001 0.000 0.275 191 L C -1.181 175.717 176.870 0.047 0.000 1.220 191 L CA -0.919 53.945 54.840 0.041 0.000 0.833 191 L CB 0.181 42.272 42.059 0.053 0.000 1.102 191 L HN 0.470 nan 8.230 nan 0.000 0.490 192 P HA 0.065 nan 4.420 nan 0.000 0.262 192 P C -0.538 176.745 177.300 -0.028 0.000 1.304 192 P CA -0.197 62.856 63.100 -0.078 0.000 0.859 192 P CB 0.184 31.651 31.700 -0.387 0.000 1.310 193 D N 1.227 121.701 120.400 0.125 0.000 2.443 193 D HA 0.380 5.019 4.640 -0.001 0.000 0.239 193 D C 1.412 177.843 176.300 0.218 0.000 1.136 193 D CA 1.423 55.532 54.000 0.181 0.000 0.879 193 D CB 0.251 41.138 40.800 0.145 0.000 1.195 193 D HN 0.247 nan 8.370 nan 0.000 0.443 194 G N 1.673 110.556 108.800 0.139 0.000 2.408 194 G HA2 0.011 3.971 3.960 -0.001 0.000 0.682 194 G HA3 0.011 3.971 3.960 -0.001 0.000 0.682 194 G C -0.561 174.317 174.900 -0.037 0.000 1.303 194 G CA -0.144 45.035 45.100 0.132 0.000 0.966 194 G HN 0.523 nan 8.290 nan 0.000 0.560 195 D N -0.926 119.467 120.400 -0.011 0.000 2.462 195 D HA 0.102 4.742 4.640 -0.001 0.000 0.221 195 D C 0.909 177.158 176.300 -0.086 0.000 1.173 195 D CA 0.172 54.127 54.000 -0.074 0.000 0.831 195 D CB -0.681 40.114 40.800 -0.009 0.000 1.001 195 D HN 0.865 nan 8.370 nan 0.000 0.499 196 H N 0.236 119.315 119.070 0.014 0.000 2.757 196 H HA 0.282 4.837 4.556 -0.001 0.000 0.370 196 H C -0.016 175.325 175.328 0.022 0.000 1.172 196 H CA -0.132 55.923 56.048 0.012 0.000 1.426 196 H CB 0.646 30.409 29.762 0.003 0.000 1.438 196 H HN 0.056 nan 8.280 nan 0.000 0.612 197 D N 1.223 121.690 120.400 0.111 0.000 2.511 197 D HA -0.010 4.629 4.640 -0.001 0.000 0.276 197 D C 1.403 177.720 176.300 0.029 0.000 1.220 197 D CA -0.851 53.204 54.000 0.092 0.000 1.077 197 D CB 0.739 41.644 40.800 0.175 0.000 1.126 197 D HN 0.443 nan 8.370 nan 0.000 0.583 198 L N -0.109 121.009 121.223 -0.177 0.000 2.017 198 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 198 L C 2.251 179.071 176.870 -0.084 0.000 1.073 198 L CA 2.182 56.821 54.840 -0.334 0.000 0.745 198 L CB -0.893 40.619 42.059 -0.910 0.000 0.894 198 L HN 0.643 nan 8.230 nan 0.000 0.432 199 K N -0.870 119.516 120.400 -0.024 0.000 2.209 199 K HA -0.238 4.081 4.320 -0.001 0.000 0.204 199 K C 2.268 178.912 176.600 0.074 0.000 1.048 199 K CA 1.575 57.878 56.287 0.027 0.000 0.940 199 K CB -0.515 31.988 32.500 0.004 0.000 0.729 199 K HN 0.295 nan 8.250 nan 0.000 0.451 200 R N 0.937 121.482 120.500 0.075 0.000 2.092 200 R HA -0.096 4.243 4.340 -0.001 0.000 0.231 200 R C 2.400 178.758 176.300 0.098 0.000 1.119 200 R CA 1.492 57.642 56.100 0.083 0.000 0.970 200 R CB -0.589 29.762 30.300 0.084 0.000 0.864 200 R HN 0.421 nan 8.270 nan 0.000 0.440 201 C N 0.506 119.870 119.300 0.106 0.000 2.446 201 C HA -0.055 4.404 4.460 -0.001 0.000 0.277 201 C C 2.716 177.751 174.990 0.074 0.000 1.275 201 C CA 1.168 60.226 59.018 0.066 0.000 1.727 201 C CB -0.797 27.005 27.740 0.104 0.000 2.010 201 C HN 0.648 nan 8.230 nan 0.000 0.486 202 Q N -1.386 118.470 119.800 0.094 0.000 2.084 202 Q HA -0.249 4.090 4.340 -0.001 0.000 0.202 202 Q C 2.061 178.139 176.000 0.130 0.000 0.978 202 Q CA 2.197 58.066 55.803 0.110 0.000 0.844 202 Q CB -0.470 28.349 28.738 0.136 0.000 0.898 202 Q HN 0.872 nan 8.270 nan 0.000 0.426 203 Y N 0.196 120.512 120.300 0.027 0.000 2.114 203 Y HA -0.243 4.306 4.550 -0.001 0.000 0.284 203 Y C 2.068 177.977 175.900 0.014 0.000 1.143 203 Y CA 1.712 59.827 58.100 0.024 0.000 1.135 203 Y CB -0.331 38.140 38.460 0.017 0.000 0.980 203 Y HN -0.069 nan 8.280 nan 0.000 0.499 204 V N -0.573 119.415 119.914 0.124 0.000 2.407 204 V HA -0.330 3.789 4.120 -0.001 0.000 0.248 204 V C 2.244 178.318 176.094 -0.033 0.000 1.055 204 V CA 2.393 64.703 62.300 0.017 0.000 1.049 204 V CB -1.127 30.707 31.823 0.018 0.000 0.662 204 V HN 0.483 nan 8.190 nan 0.000 0.455 205 T N -0.501 114.051 114.554 -0.004 0.000 2.746 205 T HA -0.204 4.145 4.350 -0.001 0.000 0.267 205 T C 1.825 176.514 174.700 -0.018 0.000 1.039 205 T CA 1.689 63.790 62.100 0.002 0.000 1.142 205 T CB -0.216 68.672 68.868 0.032 0.000 0.866 205 T HN 0.588 nan 8.240 nan 0.000 0.444 206 E N 0.573 120.748 120.200 -0.042 0.000 2.051 206 E HA -0.135 4.214 4.350 -0.001 0.000 0.192 206 E C 2.418 178.959 176.600 -0.099 0.000 0.991 206 E CA 0.834 57.197 56.400 -0.062 0.000 0.799 206 E CB 0.042 29.692 29.700 -0.084 0.000 0.748 206 E HN 0.205 nan 8.360 nan 0.000 0.449 207 K N 0.416 120.706 120.400 -0.183 0.000 2.057 207 K HA -0.079 4.240 4.320 -0.001 0.000 0.206 207 K C 2.215 178.771 176.600 -0.073 0.000 1.050 207 K CA 0.655 56.845 56.287 -0.162 0.000 0.935 207 K CB -0.611 31.751 32.500 -0.230 0.000 0.715 207 K HN 0.065 nan 8.250 nan 0.000 0.439 208 V N 1.960 121.842 119.914 -0.055 0.000 2.307 208 V HA -0.195 3.924 4.120 -0.001 0.000 0.245 208 V C 2.445 178.528 176.094 -0.018 0.000 1.045 208 V CA 1.405 63.687 62.300 -0.030 0.000 1.024 208 V CB -0.434 31.376 31.823 -0.022 0.000 0.651 208 V HN 0.181 nan 8.190 nan 0.000 0.449 209 L N -0.005 121.222 121.223 0.006 0.000 2.083 209 L HA -0.140 4.200 4.340 -0.001 0.000 0.209 209 L C 2.701 179.647 176.870 0.127 0.000 1.083 209 L CA 1.422 56.303 54.840 0.067 0.000 0.752 209 L CB -0.794 41.325 42.059 0.100 0.000 0.899 209 L HN 0.373 nan 8.230 nan 0.000 0.433 210 A N 0.121 122.983 122.820 0.069 0.000 1.933 210 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 210 A C 2.530 180.147 177.584 0.055 0.000 1.175 210 A CA 1.658 53.740 52.037 0.075 0.000 0.628 210 A CB -0.552 18.460 19.000 0.020 0.000 0.814 210 A HN 0.395 nan 8.150 nan 0.000 0.444 211 A N -0.657 122.169 122.820 0.010 0.000 1.930 211 A HA 0.067 4.387 4.320 -0.001 0.000 0.217 211 A C 2.215 179.774 177.584 -0.042 0.000 1.175 211 A CA 1.577 53.608 52.037 -0.009 0.000 0.627 211 A CB -0.825 18.164 19.000 -0.019 0.000 0.815 211 A HN 0.335 nan 8.150 nan 0.000 0.443 212 V N -1.384 118.476 119.914 -0.091 0.000 2.295 212 V HA -0.283 3.837 4.120 -0.001 0.000 0.246 212 V C 2.362 178.256 176.094 -0.333 0.000 1.049 212 V CA 2.045 64.205 62.300 -0.234 0.000 1.024 212 V CB -0.994 30.628 31.823 -0.335 0.000 0.648 212 V HN 0.669 nan 8.190 nan 0.000 0.447 213 Y N 0.184 120.466 120.300 -0.030 0.000 2.373 213 Y HA -0.135 4.415 4.550 -0.001 0.000 0.293 213 Y C 2.375 178.271 175.900 -0.007 0.000 1.129 213 Y CA 1.564 59.650 58.100 -0.022 0.000 1.226 213 Y CB -0.314 38.133 38.460 -0.022 0.000 1.000 213 Y HN 0.175 nan 8.280 nan 0.000 0.549 214 K N 0.777 121.225 120.400 0.080 0.000 2.062 214 K HA -0.042 4.277 4.320 -0.001 0.000 0.205 214 K C 2.146 178.767 176.600 0.035 0.000 1.051 214 K CA 1.350 57.672 56.287 0.058 0.000 0.941 214 K CB -0.589 31.936 32.500 0.040 0.000 0.719 214 K HN 0.128 nan 8.250 nan 0.000 0.440 215 A N 0.837 123.662 122.820 0.007 0.000 1.933 215 A HA -0.065 4.254 4.320 -0.001 0.000 0.218 215 A C 2.209 179.821 177.584 0.047 0.000 1.175 215 A CA 1.479 53.538 52.037 0.037 0.000 0.628 215 A CB -0.667 18.316 19.000 -0.029 0.000 0.814 215 A HN 0.316 nan 8.150 nan 0.000 0.444 216 L N -0.662 120.534 121.223 -0.044 0.000 2.083 216 L HA -0.153 4.187 4.340 -0.001 0.000 0.209 216 L C 2.922 179.817 176.870 0.041 0.000 1.083 216 L CA 1.525 56.343 54.840 -0.037 0.000 0.752 216 L CB -0.516 41.486 42.059 -0.095 0.000 0.899 216 L HN 0.541 nan 8.230 nan 0.000 0.433 217 S N -0.095 115.640 115.700 0.058 0.000 2.355 217 S HA -0.196 4.273 4.470 -0.001 0.000 0.222 217 S C 1.608 176.203 174.600 -0.008 0.000 1.031 217 S CA 1.554 59.792 58.200 0.063 0.000 0.993 217 S CB -0.168 63.077 63.200 0.074 0.000 0.859 217 S HN 0.383 nan 8.310 nan 0.000 0.453 218 D N 0.505 120.882 120.400 -0.038 0.000 2.182 218 D HA -0.076 4.563 4.640 -0.001 0.000 0.201 218 D C 1.320 177.340 176.300 -0.466 0.000 0.986 218 D CA 1.093 54.988 54.000 -0.175 0.000 0.847 218 D CB -0.438 40.296 40.800 -0.111 0.000 0.942 218 D HN 0.614 nan 8.370 nan 0.000 0.467 219 H N -0.736 118.142 119.070 -0.321 0.000 2.524 219 H HA 0.084 4.639 4.556 -0.001 0.000 0.280 219 H C -0.181 174.983 175.328 -0.273 0.000 1.018 219 H CA 0.084 55.929 56.048 -0.338 0.000 1.165 219 H CB -0.043 29.620 29.762 -0.164 0.000 1.411 219 H HN 0.400 nan 8.280 nan 0.000 0.569 220 H N -0.443 118.685 119.070 0.097 0.000 2.770 220 H HA -0.126 4.429 4.556 -0.002 0.000 0.309 220 H C -0.180 175.204 175.328 0.092 0.000 1.206 220 H CA -0.166 55.931 56.048 0.080 0.000 1.147 220 H CB -1.483 28.316 29.762 0.062 0.000 1.422 220 H HN 0.222 nan 8.280 nan 0.000 0.420 221 I N 1.090 121.752 120.570 0.153 0.000 2.441 221 I HA -0.028 4.142 4.170 -0.001 0.000 0.287 221 I C 0.897 177.120 176.117 0.175 0.000 1.049 221 I CA -0.373 61.000 61.300 0.122 0.000 1.381 221 I CB -0.156 37.865 38.000 0.035 0.000 1.409 221 I HN 0.230 nan 8.210 nan 0.000 0.523 222 Y N 6.867 127.192 120.300 0.041 0.000 2.613 222 Y HA 0.199 4.748 4.550 -0.002 0.000 0.354 222 Y C 0.899 176.823 175.900 0.040 0.000 1.063 222 Y CA -0.163 57.962 58.100 0.042 0.000 1.384 222 Y CB 0.386 38.864 38.460 0.030 0.000 1.199 222 Y HN 0.521 nan 8.280 nan 0.000 0.517 223 L N 3.179 124.314 121.223 -0.146 0.000 2.079 223 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 223 L C 1.683 178.359 176.870 -0.323 0.000 1.081 223 L CA 1.560 56.308 54.840 -0.153 0.000 0.752 223 L CB -0.195 41.842 42.059 -0.036 0.000 0.896 223 L HN 0.516 nan 8.230 nan 0.000 0.433 224 E N 0.216 120.018 120.200 -0.663 0.000 2.204 224 E HA -0.125 4.225 4.350 -0.001 0.000 0.195 224 E C 1.778 178.117 176.600 -0.434 0.000 0.990 224 E CA 1.048 57.112 56.400 -0.559 0.000 0.821 224 E CB -0.243 29.079 29.700 -0.629 0.000 0.750 224 E HN 0.434 nan 8.360 nan 0.000 0.477 225 G N 0.497 108.984 108.800 -0.521 0.000 3.518 225 G HA2 0.124 4.083 3.960 -0.001 0.000 0.273 225 G HA3 0.124 4.083 3.960 -0.001 0.000 0.273 225 G C -0.017 174.854 174.900 -0.048 0.000 1.199 225 G CA 0.330 45.396 45.100 -0.058 0.000 0.899 225 G HN 0.230 nan 8.290 nan 0.000 0.533 226 T N -2.500 111.988 114.554 -0.110 0.000 2.865 226 T HA 0.767 5.116 4.350 -0.001 0.000 0.294 226 T C -0.852 173.786 174.700 -0.103 0.000 1.119 226 T CA -0.853 61.199 62.100 -0.079 0.000 1.007 226 T CB 2.291 71.124 68.868 -0.059 0.000 1.225 226 T HN -0.055 nan 8.240 nan 0.000 0.515 227 L N 0.587 121.757 121.223 -0.088 0.000 2.376 227 L HA 0.740 5.079 4.340 -0.001 0.000 0.258 227 L C -1.480 175.333 176.870 -0.095 0.000 1.013 227 L CA -1.347 53.417 54.840 -0.127 0.000 0.822 227 L CB 2.288 44.247 42.059 -0.167 0.000 1.388 227 L HN 0.645 nan 8.230 nan 0.000 0.413 228 L N 2.186 123.321 121.223 -0.147 0.000 2.341 228 L HA 0.466 4.805 4.340 -0.001 0.000 0.278 228 L C -0.602 176.155 176.870 -0.188 0.000 1.005 228 L CA -0.144 54.615 54.840 -0.135 0.000 0.818 228 L CB 1.415 43.387 42.059 -0.144 0.000 1.259 228 L HN 0.518 nan 8.230 nan 0.000 0.418 229 K N 7.220 127.554 120.400 -0.110 0.000 2.484 229 K HA 0.554 4.873 4.320 -0.001 0.000 0.226 229 K C -2.778 173.794 176.600 -0.047 0.000 1.031 229 K CA -1.527 54.706 56.287 -0.089 0.000 1.026 229 K CB 1.020 33.518 32.500 -0.003 0.000 1.412 229 K HN 0.411 nan 8.250 nan 0.000 0.492 230 P HA 0.214 nan 4.420 nan 0.000 0.290 230 P C -1.214 176.178 177.300 0.153 0.000 1.302 230 P CA -0.771 62.338 63.100 0.015 0.000 0.893 230 P CB 1.015 32.697 31.700 -0.028 0.000 1.272 231 N N 0.424 119.215 118.700 0.151 0.000 2.467 231 N HA 0.174 4.913 4.740 -0.001 0.000 0.262 231 N C 0.178 175.839 175.510 0.251 0.000 1.234 231 N CA -0.249 52.908 53.050 0.178 0.000 0.952 231 N CB 0.357 38.902 38.487 0.097 0.000 1.158 231 N HN 0.396 nan 8.380 nan 0.000 0.463 232 M N 0.356 120.064 119.600 0.180 0.000 2.227 232 M HA 0.165 4.644 4.480 -0.001 0.000 0.316 232 M C -0.151 176.173 176.300 0.040 0.000 1.144 232 M CA -0.765 54.563 55.300 0.046 0.000 1.121 232 M CB 1.089 33.601 32.600 -0.146 0.000 1.440 232 M HN 0.208 nan 8.290 nan 0.000 0.473 233 V N 1.632 121.556 119.914 0.016 0.000 2.385 233 V HA 0.378 4.497 4.120 -0.001 0.000 0.269 233 V C 0.261 176.333 176.094 -0.038 0.000 1.043 233 V CA -0.164 62.145 62.300 0.015 0.000 0.906 233 V CB 0.380 32.227 31.823 0.039 0.000 0.995 233 V HN 1.007 nan 8.190 nan 0.000 0.467 234 T N 4.166 118.690 114.554 -0.050 0.000 2.841 234 T HA 0.651 5.000 4.350 -0.001 0.000 0.296 234 T C -3.112 171.509 174.700 -0.132 0.000 1.166 234 T CA -1.979 60.052 62.100 -0.116 0.000 1.007 234 T CB 2.603 71.413 68.868 -0.097 0.000 1.253 234 T HN 0.371 nan 8.240 nan 0.000 0.511 235 P HA 0.355 nan 4.420 nan 0.000 0.274 235 P C 0.543 177.675 177.300 -0.281 0.000 1.246 235 P CA -0.058 62.916 63.100 -0.209 0.000 0.795 235 P CB 0.220 31.846 31.700 -0.123 0.000 1.006 236 G N 0.056 108.479 108.800 -0.629 0.000 2.636 236 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.246 236 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.246 236 G C 1.028 175.753 174.900 -0.291 0.000 1.216 236 G CA -0.120 44.536 45.100 -0.739 0.000 0.854 236 G HN 0.566 nan 8.290 nan 0.000 0.572 237 H N 1.301 120.293 119.070 -0.129 0.000 2.387 237 H HA -0.133 4.423 4.556 -0.001 0.000 0.299 237 H C 2.543 177.835 175.328 -0.060 0.000 1.099 237 H CA 1.709 57.719 56.048 -0.063 0.000 1.315 237 H CB -0.088 29.657 29.762 -0.028 0.000 1.380 237 H HN 0.479 nan 8.280 nan 0.000 0.513 238 A N 0.125 122.977 122.820 0.053 0.000 2.337 238 A HA 0.106 4.425 4.320 -0.001 0.000 0.227 238 A C 0.933 178.508 177.584 -0.014 0.000 1.259 238 A CA -0.247 51.801 52.037 0.018 0.000 0.870 238 A CB -0.536 18.475 19.000 0.018 0.000 0.927 238 A HN 0.375 nan 8.150 nan 0.000 0.497 239 C N 1.477 120.751 119.300 -0.044 0.000 2.648 239 C HA 0.331 4.790 4.460 -0.001 0.000 0.419 239 C C 2.283 177.276 174.990 0.006 0.000 1.352 239 C CA 0.715 59.716 59.018 -0.029 0.000 1.816 239 C CB -0.326 27.392 27.740 -0.036 0.000 2.598 239 C HN 0.682 nan 8.230 nan 0.000 0.598 240 T N 1.951 116.507 114.554 0.002 0.000 3.043 240 T HA -0.034 4.315 4.350 -0.001 0.000 0.263 240 T C 0.748 175.432 174.700 -0.026 0.000 1.094 240 T CA 0.640 62.735 62.100 -0.009 0.000 1.127 240 T CB -0.161 68.698 68.868 -0.014 0.000 0.905 240 T HN 0.865 nan 8.240 nan 0.000 0.490 241 Q N 1.457 121.243 119.800 -0.025 0.000 2.352 241 Q HA 0.223 4.562 4.340 -0.001 0.000 0.260 241 Q C -0.744 175.159 176.000 -0.161 0.000 0.976 241 Q CA -0.427 55.300 55.803 -0.127 0.000 0.881 241 Q CB 0.522 29.167 28.738 -0.155 0.000 1.235 241 Q HN 0.129 nan 8.270 nan 0.000 0.419 242 K N 3.110 123.336 120.400 -0.290 0.000 2.123 242 K HA 0.377 4.696 4.320 -0.001 0.000 0.259 242 K C -1.260 175.089 176.600 -0.418 0.000 0.960 242 K CA -0.398 55.768 56.287 -0.201 0.000 0.872 242 K CB 1.168 33.596 32.500 -0.120 0.000 1.079 242 K HN 0.510 nan 8.250 nan 0.000 0.440 243 Y N -0.951 119.315 120.300 -0.057 0.000 2.576 243 Y HA 0.236 4.786 4.550 -0.001 0.000 0.346 243 Y C 0.699 176.537 175.900 -0.104 0.000 1.018 243 Y CA -0.882 57.187 58.100 -0.053 0.000 1.050 243 Y CB 1.885 40.326 38.460 -0.032 0.000 1.280 243 Y HN 0.623 nan 8.280 nan 0.000 0.474 244 S N -1.318 114.438 115.700 0.092 0.000 2.693 244 S HA 0.241 4.710 4.470 -0.001 0.000 0.276 244 S C 0.227 174.798 174.600 -0.049 0.000 1.192 244 S CA -0.423 57.767 58.200 -0.017 0.000 0.994 244 S CB 0.714 63.947 63.200 0.055 0.000 1.012 244 S HN 0.796 nan 8.310 nan 0.000 0.550 245 H N 0.294 119.407 119.070 0.071 0.000 2.457 245 H HA 0.033 4.588 4.556 -0.001 0.000 0.294 245 H C 1.632 176.984 175.328 0.041 0.000 1.064 245 H CA 1.761 57.838 56.048 0.048 0.000 1.330 245 H CB -0.053 29.731 29.762 0.037 0.000 1.395 245 H HN 0.651 nan 8.280 nan 0.000 0.541 246 E N 0.646 120.936 120.200 0.150 0.000 2.150 246 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 246 E C 1.851 178.499 176.600 0.079 0.000 0.985 246 E CA 0.975 57.432 56.400 0.095 0.000 0.814 246 E CB 0.038 29.789 29.700 0.085 0.000 0.752 246 E HN 0.585 nan 8.360 nan 0.000 0.466 247 E N 0.056 120.337 120.200 0.135 0.000 2.072 247 E HA -0.075 4.274 4.350 -0.001 0.000 0.190 247 E C 2.077 178.768 176.600 0.152 0.000 0.982 247 E CA 0.617 57.154 56.400 0.227 0.000 0.803 247 E CB -0.083 29.820 29.700 0.338 0.000 0.755 247 E HN 0.253 nan 8.360 nan 0.000 0.453 248 I N 1.285 121.899 120.570 0.072 0.000 2.226 248 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 248 I C 2.548 178.660 176.117 -0.009 0.000 1.100 248 I CA 0.907 62.209 61.300 0.004 0.000 1.374 248 I CB -0.273 37.719 38.000 -0.014 0.000 1.057 248 I HN 0.087 nan 8.210 nan 0.000 0.413 249 A N 0.301 123.119 122.820 -0.003 0.000 1.877 249 A HA -0.270 4.050 4.320 -0.001 0.000 0.216 249 A C 2.264 179.806 177.584 -0.070 0.000 1.186 249 A CA 1.891 53.909 52.037 -0.032 0.000 0.620 249 A CB -0.581 18.418 19.000 -0.003 0.000 0.822 249 A HN 0.370 nan 8.150 nan 0.000 0.443 250 M N 0.317 119.827 119.600 -0.150 0.000 2.117 250 M HA -0.023 4.456 4.480 -0.001 0.000 0.262 250 M C 2.135 178.215 176.300 -0.367 0.000 1.065 250 M CA 1.752 56.820 55.300 -0.387 0.000 1.114 250 M CB -0.728 31.392 32.600 -0.800 0.000 1.361 250 M HN 0.369 nan 8.290 nan 0.000 0.408 251 A N -1.420 121.316 122.820 -0.139 0.000 1.898 251 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 251 A C 2.200 179.825 177.584 0.067 0.000 1.181 251 A CA 2.203 54.317 52.037 0.129 0.000 0.620 251 A CB -1.321 17.819 19.000 0.233 0.000 0.819 251 A HN 0.557 nan 8.150 nan 0.000 0.442 252 T N -0.387 114.184 114.554 0.028 0.000 2.701 252 T HA -0.109 4.240 4.350 -0.001 0.000 0.263 252 T C 1.889 176.647 174.700 0.098 0.000 1.040 252 T CA 1.670 63.803 62.100 0.054 0.000 1.147 252 T CB -0.420 68.437 68.868 -0.018 0.000 0.865 252 T HN 0.135 nan 8.240 nan 0.000 0.426 253 V N 1.509 121.470 119.914 0.078 0.000 2.427 253 V HA -0.162 3.958 4.120 -0.001 0.000 0.248 253 V C 2.760 178.929 176.094 0.126 0.000 1.051 253 V CA 1.852 64.235 62.300 0.138 0.000 1.048 253 V CB -1.048 30.837 31.823 0.105 0.000 0.666 253 V HN 0.535 nan 8.190 nan 0.000 0.456 254 T N 0.311 114.896 114.554 0.053 0.000 2.777 254 T HA -0.114 4.235 4.350 -0.001 0.000 0.266 254 T C 2.080 176.840 174.700 0.099 0.000 1.040 254 T CA 1.527 63.665 62.100 0.063 0.000 1.141 254 T CB -0.345 68.549 68.868 0.044 0.000 0.868 254 T HN 0.567 nan 8.240 nan 0.000 0.444 255 A N 1.294 124.172 122.820 0.097 0.000 1.877 255 A HA 0.011 4.330 4.320 -0.001 0.000 0.216 255 A C 2.288 179.912 177.584 0.067 0.000 1.186 255 A CA 1.204 53.290 52.037 0.082 0.000 0.620 255 A CB -0.830 18.216 19.000 0.077 0.000 0.822 255 A HN 0.471 nan 8.150 nan 0.000 0.443 256 L N -1.270 119.993 121.223 0.066 0.000 2.046 256 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 256 L C 2.823 179.794 176.870 0.168 0.000 1.077 256 L CA 1.437 56.261 54.840 -0.026 0.000 0.747 256 L CB -0.500 41.431 42.059 -0.212 0.000 0.896 256 L HN 0.336 nan 8.230 nan 0.000 0.432 257 R N -0.003 120.692 120.500 0.324 0.000 2.120 257 R HA -0.124 4.215 4.340 -0.001 0.000 0.234 257 R C 2.153 178.556 176.300 0.172 0.000 1.123 257 R CA 1.117 57.413 56.100 0.327 0.000 0.975 257 R CB -0.155 30.257 30.300 0.187 0.000 0.866 257 R HN 0.347 nan 8.270 nan 0.000 0.446 258 R N -0.632 119.937 120.500 0.115 0.000 2.310 258 R HA 0.016 4.356 4.340 -0.001 0.000 0.202 258 R C 1.247 177.575 176.300 0.046 0.000 0.933 258 R CA 1.328 57.470 56.100 0.070 0.000 1.054 258 R CB 0.486 30.822 30.300 0.061 0.000 0.985 258 R HN 0.326 nan 8.270 nan 0.000 0.489 259 T N -4.997 109.580 114.554 0.039 0.000 3.098 259 T HA 0.152 4.501 4.350 -0.001 0.000 0.256 259 T C 0.429 175.053 174.700 -0.126 0.000 0.921 259 T CA -0.303 61.798 62.100 0.001 0.000 0.916 259 T CB 0.294 69.182 68.868 0.033 0.000 1.246 259 T HN -0.173 nan 8.240 nan 0.000 0.511 260 V N 4.474 124.286 119.914 -0.171 0.000 2.368 260 V HA 0.405 4.524 4.120 -0.001 0.000 0.266 260 V C -2.505 173.507 176.094 -0.137 0.000 1.045 260 V CA -1.964 60.059 62.300 -0.462 0.000 0.899 260 V CB 0.612 32.072 31.823 -0.604 0.000 1.006 260 V HN 0.237 nan 8.190 nan 0.000 0.470 261 P HA 0.125 nan 4.420 nan 0.000 0.266 261 P C -2.001 175.373 177.300 0.123 0.000 1.195 261 P CA -0.985 62.061 63.100 -0.090 0.000 0.768 261 P CB 0.189 31.791 31.700 -0.164 0.000 0.838 262 P HA -0.215 nan 4.420 nan 0.000 0.218 262 P C 1.131 178.459 177.300 0.046 0.000 1.146 262 P CA 1.681 64.766 63.100 -0.025 0.000 0.813 262 P CB -0.281 31.341 31.700 -0.129 0.000 0.778 263 A N -0.766 122.065 122.820 0.019 0.000 2.070 263 A HA -0.074 4.246 4.320 -0.001 0.000 0.220 263 A C 1.077 178.652 177.584 -0.016 0.000 1.159 263 A CA 0.709 52.740 52.037 -0.010 0.000 0.656 263 A CB -1.315 17.663 19.000 -0.035 0.000 0.800 263 A HN 0.049 nan 8.150 nan 0.000 0.453 264 V N 1.356 121.291 119.914 0.034 0.000 2.493 264 V HA -0.016 4.103 4.120 -0.001 0.000 0.292 264 V C 1.655 177.752 176.094 0.006 0.000 1.016 264 V CA 0.903 63.197 62.300 -0.011 0.000 1.097 264 V CB 0.500 32.275 31.823 -0.081 0.000 0.947 264 V HN 0.561 nan 8.190 nan 0.000 0.479 265 T N 3.733 118.212 114.554 -0.125 0.000 2.788 265 T HA 0.081 4.431 4.350 -0.001 0.000 0.268 265 T C 0.761 175.355 174.700 -0.178 0.000 1.044 265 T CA 1.435 63.390 62.100 -0.242 0.000 1.139 265 T CB -0.024 68.572 68.868 -0.453 0.000 0.867 265 T HN 0.975 nan 8.240 nan 0.000 0.454 266 G N -0.613 108.090 108.800 -0.163 0.000 2.601 266 G HA2 0.505 4.465 3.960 -0.001 0.000 0.291 266 G HA3 0.505 4.465 3.960 -0.001 0.000 0.291 266 G C -2.085 172.660 174.900 -0.257 0.000 1.456 266 G CA -0.666 44.336 45.100 -0.163 0.000 0.804 266 G HN 0.062 nan 8.290 nan 0.000 0.499 267 V N 1.153 120.878 119.914 -0.314 0.000 2.407 267 V HA 0.639 4.758 4.120 -0.001 0.000 0.291 267 V C 0.098 175.889 176.094 -0.504 0.000 1.018 267 V CA -0.411 61.586 62.300 -0.505 0.000 0.842 267 V CB 1.544 32.924 31.823 -0.739 0.000 0.996 267 V HN 1.099 nan 8.190 nan 0.000 0.426 268 T N 1.835 116.129 114.554 -0.432 0.000 2.963 268 T HA 0.581 4.930 4.350 -0.001 0.000 0.343 268 T C -0.465 174.110 174.700 -0.207 0.000 1.146 268 T CA -0.397 61.522 62.100 -0.301 0.000 1.016 268 T CB -0.205 68.517 68.868 -0.243 0.000 1.046 268 T HN 0.131 nan 8.240 nan 0.000 0.496 269 F N 3.520 123.471 119.950 0.002 0.000 2.572 269 F HA 0.326 4.853 4.527 -0.001 0.000 0.370 269 F C 0.857 176.801 175.800 0.241 0.000 1.103 269 F CA -1.109 56.958 58.000 0.110 0.000 1.286 269 F CB 0.215 39.315 39.000 0.166 0.000 1.105 269 F HN 0.562 nan 8.300 nan 0.000 0.583 270 L N 0.772 122.235 121.223 0.399 0.000 2.399 270 L HA 0.517 4.856 4.340 -0.001 0.000 0.266 270 L C 0.759 177.827 176.870 0.330 0.000 1.114 270 L CA -0.119 54.923 54.840 0.337 0.000 0.804 270 L CB 0.995 43.172 42.059 0.196 0.000 1.146 270 L HN 0.582 nan 8.230 nan 0.000 0.451 271 S N -0.609 115.198 115.700 0.177 0.000 2.524 271 S HA 0.447 4.916 4.470 -0.001 0.000 0.215 271 S C 1.215 175.802 174.600 -0.021 0.000 0.986 271 S CA 0.004 58.168 58.200 -0.061 0.000 0.911 271 S CB -0.575 62.292 63.200 -0.555 0.000 0.805 271 S HN 1.567 nan 8.310 nan 0.000 0.501 272 G N 2.032 110.856 108.800 0.040 0.000 2.665 272 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.326 272 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.326 272 G C 0.868 175.797 174.900 0.049 0.000 1.231 272 G CA 0.287 45.419 45.100 0.053 0.000 0.992 272 G HN 1.357 nan 8.290 nan 0.000 0.549 273 G N 0.327 109.185 108.800 0.097 0.000 3.126 273 G HA2 0.450 4.410 3.960 -0.001 0.000 0.224 273 G HA3 0.450 4.410 3.960 -0.001 0.000 0.224 273 G C 0.690 175.633 174.900 0.071 0.000 1.142 273 G CA 0.884 46.048 45.100 0.106 0.000 0.759 273 G HN 0.765 nan 8.290 nan 0.000 0.550 274 Q N 1.206 121.024 119.800 0.031 0.000 2.432 274 Q HA 0.317 4.656 4.340 -0.001 0.000 0.264 274 Q C 0.736 176.711 176.000 -0.042 0.000 1.035 274 Q CA -0.054 55.748 55.803 -0.002 0.000 0.908 274 Q CB 0.871 29.580 28.738 -0.050 0.000 1.280 274 Q HN 0.387 nan 8.270 nan 0.000 0.455 275 S N 0.709 116.395 115.700 -0.023 0.000 2.634 275 S HA 0.052 4.521 4.470 -0.001 0.000 0.261 275 S C 0.684 175.243 174.600 -0.069 0.000 1.271 275 S CA -0.597 57.585 58.200 -0.030 0.000 0.985 275 S CB 0.858 64.057 63.200 -0.001 0.000 0.968 275 S HN 0.671 nan 8.310 nan 0.000 0.568 276 E N 0.501 120.667 120.200 -0.056 0.000 2.058 276 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 276 E C 1.925 178.483 176.600 -0.069 0.000 0.997 276 E CA 1.587 57.941 56.400 -0.077 0.000 0.801 276 E CB -0.214 29.468 29.700 -0.031 0.000 0.746 276 E HN 0.808 nan 8.360 nan 0.000 0.450 277 E N 1.099 121.290 120.200 -0.015 0.000 2.051 277 E HA -0.230 4.120 4.350 -0.001 0.000 0.192 277 E C 1.919 178.530 176.600 0.017 0.000 0.991 277 E CA 1.516 57.933 56.400 0.028 0.000 0.799 277 E CB -0.041 29.691 29.700 0.054 0.000 0.748 277 E HN 0.272 nan 8.360 nan 0.000 0.449 278 E N -0.418 119.792 120.200 0.016 0.000 2.058 278 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 278 E C 1.925 178.527 176.600 0.003 0.000 0.997 278 E CA 1.304 57.733 56.400 0.047 0.000 0.801 278 E CB -0.284 29.457 29.700 0.068 0.000 0.746 278 E HN 0.311 nan 8.360 nan 0.000 0.450 279 A N 0.297 123.070 122.820 -0.077 0.000 1.972 279 A HA -0.145 4.174 4.320 -0.001 0.000 0.219 279 A C 2.341 179.924 177.584 -0.003 0.000 1.169 279 A CA 1.783 53.737 52.037 -0.138 0.000 0.635 279 A CB -0.412 18.280 19.000 -0.514 0.000 0.810 279 A HN 0.294 nan 8.150 nan 0.000 0.446 280 S N -0.311 115.360 115.700 -0.048 0.000 2.371 280 S HA -0.010 4.459 4.470 -0.001 0.000 0.224 280 S C 1.792 176.385 174.600 -0.011 0.000 1.029 280 S CA 1.184 59.316 58.200 -0.114 0.000 0.978 280 S CB -0.402 62.550 63.200 -0.414 0.000 0.833 280 S HN 0.551 nan 8.310 nan 0.000 0.466 281 I N 2.210 122.796 120.570 0.027 0.000 2.226 281 I HA -0.189 3.980 4.170 -0.001 0.000 0.245 281 I C 2.144 178.218 176.117 -0.072 0.000 1.100 281 I CA 0.869 62.142 61.300 -0.046 0.000 1.374 281 I CB -0.428 37.366 38.000 -0.343 0.000 1.057 281 I HN 0.236 nan 8.210 nan 0.000 0.413 282 N N 0.817 119.511 118.700 -0.010 0.000 2.142 282 N HA -0.163 4.577 4.740 -0.001 0.000 0.186 282 N C 1.836 177.337 175.510 -0.015 0.000 1.023 282 N CA 1.162 54.237 53.050 0.043 0.000 0.852 282 N CB -0.421 38.095 38.487 0.050 0.000 0.998 282 N HN 0.198 nan 8.380 nan 0.000 0.424 283 L N 1.683 122.909 121.223 0.006 0.000 2.083 283 L HA -0.095 4.244 4.340 -0.001 0.000 0.209 283 L C 1.813 178.710 176.870 0.044 0.000 1.083 283 L CA 1.619 56.469 54.840 0.016 0.000 0.752 283 L CB -1.052 41.076 42.059 0.115 0.000 0.899 283 L HN 0.110 nan 8.230 nan 0.000 0.433 284 N N -0.247 118.487 118.700 0.057 0.000 2.058 284 N HA -0.165 4.574 4.740 -0.001 0.000 0.191 284 N C 1.853 177.398 175.510 0.058 0.000 1.037 284 N CA 1.743 54.842 53.050 0.081 0.000 0.848 284 N CB -0.303 38.266 38.487 0.136 0.000 1.021 284 N HN 0.448 nan 8.380 nan 0.000 0.422 285 A N 0.471 123.316 122.820 0.042 0.000 1.940 285 A HA -0.096 4.223 4.320 -0.001 0.000 0.219 285 A C 2.335 179.938 177.584 0.033 0.000 1.176 285 A CA 1.186 53.249 52.037 0.043 0.000 0.631 285 A CB -0.848 18.195 19.000 0.071 0.000 0.814 285 A HN 0.437 nan 8.150 nan 0.000 0.446 286 I N -0.010 120.568 120.570 0.013 0.000 2.226 286 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 286 I C 2.084 178.243 176.117 0.070 0.000 1.100 286 I CA 1.245 62.553 61.300 0.013 0.000 1.374 286 I CB -0.330 37.628 38.000 -0.070 0.000 1.057 286 I HN 0.382 nan 8.210 nan 0.000 0.413 287 N N 0.624 119.372 118.700 0.080 0.000 2.409 287 N HA -0.096 4.643 4.740 -0.001 0.000 0.179 287 N C 1.413 176.962 175.510 0.065 0.000 1.032 287 N CA 0.836 53.940 53.050 0.091 0.000 0.898 287 N CB 0.101 38.645 38.487 0.096 0.000 0.971 287 N HN 0.426 nan 8.380 nan 0.000 0.441 288 K N 0.223 120.654 120.400 0.052 0.000 2.426 288 K HA 0.086 4.406 4.320 -0.001 0.000 0.193 288 K C 0.507 177.127 176.600 0.033 0.000 1.028 288 K CA -0.213 56.098 56.287 0.040 0.000 1.047 288 K CB 0.290 32.812 32.500 0.037 0.000 0.821 288 K HN 0.034 nan 8.250 nan 0.000 0.513 289 C N 2.785 122.105 119.300 0.032 0.000 2.590 289 C HA 0.052 4.512 4.460 -0.001 0.000 0.411 289 C C -1.072 173.928 174.990 0.017 0.000 1.420 289 C CA -1.605 57.422 59.018 0.016 0.000 1.643 289 C CB 0.339 28.085 27.740 0.010 0.000 2.528 289 C HN 0.303 nan 8.230 nan 0.000 0.606 290 P HA -0.133 nan 4.420 nan 0.000 0.216 290 P C 0.370 177.674 177.300 0.006 0.000 1.154 290 P CA 1.152 64.267 63.100 0.025 0.000 0.865 290 P CB -0.110 31.620 31.700 0.050 0.000 0.789 291 L N -0.885 120.332 121.223 -0.011 0.000 2.503 291 L HA -0.070 4.269 4.340 -0.001 0.000 0.287 291 L C 1.085 177.932 176.870 -0.039 0.000 1.252 291 L CA -0.231 54.591 54.840 -0.031 0.000 0.835 291 L CB -0.396 41.645 42.059 -0.030 0.000 1.099 291 L HN -0.004 nan 8.230 nan 0.000 0.516 292 L N 2.199 123.376 121.223 -0.075 0.000 2.360 292 L HA 0.176 4.515 4.340 -0.001 0.000 0.276 292 L C -0.532 176.218 176.870 -0.200 0.000 1.121 292 L CA -0.282 54.485 54.840 -0.121 0.000 0.845 292 L CB 0.338 42.314 42.059 -0.139 0.000 1.143 292 L HN 0.504 nan 8.230 nan 0.000 0.452 293 K N 6.796 127.061 120.400 -0.225 0.000 2.449 293 K HA 0.358 4.677 4.320 -0.001 0.000 0.257 293 K C -1.852 174.405 176.600 -0.571 0.000 0.989 293 K CA -1.273 54.773 56.287 -0.401 0.000 0.916 293 K CB 1.204 33.709 32.500 0.008 0.000 1.136 293 K HN 0.383 nan 8.250 nan 0.000 0.439 294 P HA -0.021 nan 4.420 nan 0.000 0.249 294 P C -0.893 176.023 177.300 -0.639 0.000 1.241 294 P CA 0.192 62.803 63.100 -0.814 0.000 0.781 294 P CB 0.192 31.395 31.700 -0.828 0.000 1.088 295 W N -0.643 120.619 121.300 -0.063 0.000 2.962 295 W HA 0.675 5.334 4.660 -0.001 0.000 0.341 295 W C -0.609 175.864 176.519 -0.076 0.000 1.155 295 W CA -1.730 55.562 57.345 -0.089 0.000 1.165 295 W CB 0.956 30.344 29.460 -0.121 0.000 1.435 295 W HN -0.223 nan 8.180 nan 0.000 0.546 296 A N 2.379 125.305 122.820 0.177 0.000 2.511 296 A HA 0.465 4.785 4.320 -0.001 0.000 0.242 296 A C -0.553 177.086 177.584 0.092 0.000 1.069 296 A CA 0.054 52.142 52.037 0.084 0.000 0.763 296 A CB 0.214 19.202 19.000 -0.019 0.000 1.001 296 A HN 0.641 nan 8.150 nan 0.000 0.498 297 L N 3.331 124.630 121.223 0.127 0.000 2.337 297 L HA 0.414 4.753 4.340 -0.001 0.000 0.269 297 L C 0.475 177.450 176.870 0.175 0.000 1.018 297 L CA -0.159 54.789 54.840 0.180 0.000 0.876 297 L CB 1.177 43.441 42.059 0.342 0.000 1.236 297 L HN 0.917 nan 8.230 nan 0.000 0.436 298 T N 1.739 116.332 114.554 0.066 0.000 2.573 298 T HA 0.672 5.021 4.350 -0.001 0.000 0.259 298 T C -1.098 173.634 174.700 0.053 0.000 0.886 298 T CA -0.337 61.786 62.100 0.039 0.000 1.110 298 T CB 1.164 69.911 68.868 -0.202 0.000 1.421 298 T HN 0.219 nan 8.240 nan 0.000 0.523 299 F N 0.019 119.823 119.950 -0.244 0.000 2.556 299 F HA 0.844 5.371 4.527 -0.001 0.000 0.327 299 F C -0.015 175.564 175.800 -0.369 0.000 1.059 299 F CA -1.152 56.523 58.000 -0.543 0.000 0.953 299 F CB 1.720 39.950 39.000 -1.283 0.000 1.227 299 F HN 0.354 nan 8.300 nan 0.000 0.478 300 S N 1.966 117.604 115.700 -0.104 0.000 2.386 300 S HA 0.413 4.882 4.470 -0.001 0.000 0.152 300 S C -1.921 172.893 174.600 0.356 0.000 1.511 300 S CA -0.390 57.849 58.200 0.065 0.000 1.246 300 S CB -0.580 62.645 63.200 0.042 0.000 1.338 300 S HN 0.511 nan 8.310 nan 0.000 0.409 301 Y N 1.120 121.600 120.300 0.300 0.000 2.342 301 Y HA 0.652 5.201 4.550 -0.001 0.000 0.334 301 Y C 1.190 177.182 175.900 0.153 0.000 1.067 301 Y CA -0.773 57.453 58.100 0.209 0.000 1.128 301 Y CB 1.393 39.959 38.460 0.177 0.000 1.200 301 Y HN 0.491 nan 8.280 nan 0.000 0.464 302 G N 2.312 111.266 108.800 0.256 0.000 2.598 302 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.225 302 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.225 302 G C 1.454 176.426 174.900 0.119 0.000 1.631 302 G CA 0.001 45.194 45.100 0.155 0.000 0.821 302 G HN 0.570 nan 8.290 nan 0.000 0.610 303 R N 0.676 121.219 120.500 0.072 0.000 2.105 303 R HA -0.003 4.337 4.340 -0.001 0.000 0.239 303 R C 2.460 178.769 176.300 0.014 0.000 1.135 303 R CA 1.721 57.846 56.100 0.042 0.000 0.967 303 R CB -0.440 29.867 30.300 0.013 0.000 0.861 303 R HN 0.277 nan 8.270 nan 0.000 0.442 304 A N 0.316 123.105 122.820 -0.052 0.000 2.172 304 A HA -0.005 4.314 4.320 -0.001 0.000 0.216 304 A C 1.831 179.425 177.584 0.017 0.000 1.154 304 A CA 0.796 52.747 52.037 -0.143 0.000 0.701 304 A CB -0.038 18.597 19.000 -0.609 0.000 0.789 304 A HN 0.408 nan 8.150 nan 0.000 0.465 305 L N -2.412 118.890 121.223 0.131 0.000 2.749 305 L HA 0.101 4.440 4.340 -0.001 0.000 0.242 305 L C 2.133 179.138 176.870 0.225 0.000 1.103 305 L CA 0.322 55.286 54.840 0.206 0.000 0.906 305 L CB 0.201 42.450 42.059 0.317 0.000 1.228 305 L HN 0.374 nan 8.230 nan 0.000 0.517 306 Q N -0.705 119.188 119.800 0.155 0.000 2.378 306 Q HA 0.199 4.538 4.340 -0.001 0.000 0.229 306 Q C 2.223 178.320 176.000 0.162 0.000 0.882 306 Q CA 0.583 56.485 55.803 0.165 0.000 0.936 306 Q CB 0.488 29.334 28.738 0.181 0.000 1.092 306 Q HN 0.392 nan 8.270 nan 0.000 0.535 307 A N 1.335 124.219 122.820 0.108 0.000 1.870 307 A HA -0.292 4.027 4.320 -0.001 0.000 0.219 307 A C 2.236 179.874 177.584 0.090 0.000 1.224 307 A CA 2.367 54.452 52.037 0.079 0.000 0.650 307 A CB -0.905 18.120 19.000 0.043 0.000 0.836 307 A HN 0.270 nan 8.150 nan 0.000 0.454 308 S N -0.595 115.159 115.700 0.091 0.000 2.383 308 S HA 0.039 4.508 4.470 -0.001 0.000 0.227 308 S C 2.268 176.948 174.600 0.133 0.000 1.026 308 S CA 1.132 59.388 58.200 0.093 0.000 0.981 308 S CB -0.477 62.770 63.200 0.078 0.000 0.818 308 S HN 0.839 nan 8.310 nan 0.000 0.472 309 A N 1.311 124.235 122.820 0.173 0.000 1.902 309 A HA -0.039 4.281 4.320 -0.001 0.000 0.217 309 A C 2.106 179.867 177.584 0.295 0.000 1.181 309 A CA 1.295 53.467 52.037 0.225 0.000 0.623 309 A CB -0.716 18.423 19.000 0.232 0.000 0.818 309 A HN 0.423 nan 8.150 nan 0.000 0.443 310 L N -0.089 121.297 121.223 0.272 0.000 2.046 310 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 310 L C 2.345 179.321 176.870 0.177 0.000 1.077 310 L CA 2.618 57.597 54.840 0.231 0.000 0.747 310 L CB -0.416 41.689 42.059 0.078 0.000 0.896 310 L HN 0.467 nan 8.230 nan 0.000 0.432 311 K N -0.885 119.584 120.400 0.116 0.000 2.025 311 K HA -0.134 4.185 4.320 -0.001 0.000 0.207 311 K C 2.016 178.666 176.600 0.083 0.000 1.049 311 K CA 1.215 57.539 56.287 0.061 0.000 0.933 311 K CB -0.240 32.287 32.500 0.046 0.000 0.714 311 K HN 0.417 nan 8.250 nan 0.000 0.438 312 A N 0.729 123.631 122.820 0.136 0.000 1.902 312 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 312 A C 1.893 179.605 177.584 0.213 0.000 1.181 312 A CA 1.508 53.633 52.037 0.147 0.000 0.623 312 A CB -1.038 18.055 19.000 0.155 0.000 0.818 312 A HN 0.737 nan 8.150 nan 0.000 0.443 313 W N 0.272 121.619 121.300 0.078 0.000 2.354 313 W HA 0.073 4.732 4.660 -0.001 0.000 0.315 313 W C 1.671 178.233 176.519 0.071 0.000 1.206 313 W CA 1.990 59.398 57.345 0.106 0.000 1.290 313 W CB -0.798 28.751 29.460 0.148 0.000 1.152 313 W HN 0.728 nan 8.180 nan 0.000 0.489 314 G N -0.163 108.501 108.800 -0.226 0.000 2.200 314 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.268 314 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.268 314 G C 1.373 175.758 174.900 -0.859 0.000 0.986 314 G CA 1.433 46.267 45.100 -0.443 0.000 0.677 314 G HN 1.635 nan 8.290 nan 0.000 0.532 315 G N -1.846 105.783 108.800 -1.953 0.000 2.157 315 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.248 315 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.248 315 G C 0.220 174.754 174.900 -0.610 0.000 0.979 315 G CA 0.876 44.953 45.100 -1.706 0.000 0.650 315 G HN 1.017 nan 8.290 nan 0.000 0.529 316 K N 0.660 120.838 120.400 -0.370 0.000 2.213 316 K HA 0.444 4.763 4.320 -0.001 0.000 0.270 316 K C 1.144 177.919 176.600 0.292 0.000 1.002 316 K CA -0.731 55.551 56.287 -0.008 0.000 0.868 316 K CB 1.636 34.124 32.500 -0.019 0.000 1.093 316 K HN 0.219 nan 8.250 nan 0.000 0.454 317 K N 1.601 122.119 120.400 0.195 0.000 2.152 317 K HA -0.193 4.126 4.320 -0.001 0.000 0.206 317 K C 0.946 177.730 176.600 0.307 0.000 1.048 317 K CA 1.632 58.104 56.287 0.307 0.000 0.933 317 K CB 0.198 32.741 32.500 0.071 0.000 0.721 317 K HN 0.468 nan 8.250 nan 0.000 0.447 318 E N 0.699 121.012 120.200 0.187 0.000 2.265 318 E HA -0.139 4.211 4.350 -0.001 0.000 0.196 318 E C 0.751 177.453 176.600 0.171 0.000 0.996 318 E CA 1.013 57.501 56.400 0.147 0.000 0.832 318 E CB -0.232 29.523 29.700 0.091 0.000 0.756 318 E HN 0.392 nan 8.360 nan 0.000 0.491 319 N N 0.180 119.019 118.700 0.232 0.000 2.314 319 N HA 0.056 4.796 4.740 -0.001 0.000 0.200 319 N C 1.081 176.759 175.510 0.279 0.000 1.135 319 N CA -0.300 52.892 53.050 0.237 0.000 0.835 319 N CB 0.163 38.795 38.487 0.242 0.000 0.989 319 N HN 0.028 nan 8.380 nan 0.000 0.478 320 L N 1.548 122.941 121.223 0.282 0.000 1.971 320 L HA -0.232 4.107 4.340 -0.001 0.000 0.215 320 L C 2.147 179.084 176.870 0.111 0.000 1.072 320 L CA 1.952 56.906 54.840 0.190 0.000 0.758 320 L CB -0.303 41.858 42.059 0.170 0.000 0.889 320 L HN -0.098 nan 8.230 nan 0.000 0.433 321 K N -0.427 120.036 120.400 0.106 0.000 2.026 321 K HA -0.061 4.258 4.320 -0.001 0.000 0.208 321 K C 2.069 178.720 176.600 0.085 0.000 1.048 321 K CA 1.635 57.969 56.287 0.078 0.000 0.929 321 K CB -0.800 31.742 32.500 0.070 0.000 0.713 321 K HN 0.502 nan 8.250 nan 0.000 0.439 322 A N 0.462 123.344 122.820 0.103 0.000 1.883 322 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 322 A C 2.349 180.005 177.584 0.121 0.000 1.186 322 A CA 2.280 54.379 52.037 0.102 0.000 0.624 322 A CB -1.131 17.933 19.000 0.107 0.000 0.822 322 A HN 0.366 nan 8.150 nan 0.000 0.444 323 A N -0.736 122.179 122.820 0.159 0.000 1.877 323 A HA -0.238 4.082 4.320 -0.001 0.000 0.216 323 A C 2.128 179.797 177.584 0.142 0.000 1.186 323 A CA 1.726 53.872 52.037 0.183 0.000 0.620 323 A CB -0.653 18.498 19.000 0.251 0.000 0.822 323 A HN 0.670 nan 8.150 nan 0.000 0.443 324 Q N -1.212 118.648 119.800 0.100 0.000 2.170 324 Q HA -0.216 4.124 4.340 -0.001 0.000 0.203 324 Q C 2.044 178.112 176.000 0.113 0.000 0.976 324 Q CA 1.469 57.337 55.803 0.109 0.000 0.858 324 Q CB -0.147 28.625 28.738 0.057 0.000 0.907 324 Q HN 0.710 nan 8.270 nan 0.000 0.433 325 E N 0.984 121.232 120.200 0.081 0.000 2.110 325 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 325 E C 1.696 178.327 176.600 0.052 0.000 0.988 325 E CA 1.079 57.510 56.400 0.052 0.000 0.804 325 E CB 0.135 29.864 29.700 0.049 0.000 0.745 325 E HN 0.222 nan 8.360 nan 0.000 0.458 326 E N -0.599 119.655 120.200 0.089 0.000 2.072 326 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 326 E C 1.948 178.610 176.600 0.104 0.000 0.985 326 E CA 0.950 57.404 56.400 0.090 0.000 0.801 326 E CB -0.605 29.163 29.700 0.115 0.000 0.750 326 E HN 0.424 nan 8.360 nan 0.000 0.452 327 Y N 1.753 122.062 120.300 0.015 0.000 2.181 327 Y HA -0.184 4.366 4.550 -0.001 0.000 0.288 327 Y C 2.201 178.091 175.900 -0.016 0.000 1.146 327 Y CA 0.952 59.049 58.100 -0.004 0.000 1.164 327 Y CB -0.490 37.953 38.460 -0.028 0.000 0.982 327 Y HN -0.206 nan 8.280 nan 0.000 0.515 328 V N 1.084 120.838 119.914 -0.266 0.000 2.343 328 V HA -0.324 3.795 4.120 -0.001 0.000 0.247 328 V C 2.366 178.319 176.094 -0.235 0.000 1.051 328 V CA 2.350 64.445 62.300 -0.342 0.000 1.036 328 V CB -0.643 31.091 31.823 -0.148 0.000 0.654 328 V HN 0.336 nan 8.190 nan 0.000 0.451 329 K N -0.406 119.922 120.400 -0.120 0.000 2.097 329 K HA -0.159 4.160 4.320 -0.001 0.000 0.206 329 K C 2.397 178.929 176.600 -0.113 0.000 1.049 329 K CA 1.122 57.363 56.287 -0.077 0.000 0.933 329 K CB -0.182 32.307 32.500 -0.019 0.000 0.717 329 K HN 0.268 nan 8.250 nan 0.000 0.442 330 R N 0.215 120.637 120.500 -0.130 0.000 2.115 330 R HA 0.041 4.380 4.340 -0.001 0.000 0.226 330 R C 2.126 178.267 176.300 -0.265 0.000 1.100 330 R CA 1.084 57.088 56.100 -0.160 0.000 0.980 330 R CB -0.854 29.407 30.300 -0.065 0.000 0.875 330 R HN 0.205 nan 8.270 nan 0.000 0.445 331 A N 1.112 123.739 122.820 -0.322 0.000 1.902 331 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 331 A C 2.319 179.763 177.584 -0.233 0.000 1.181 331 A CA 1.042 52.887 52.037 -0.321 0.000 0.623 331 A CB -0.521 18.200 19.000 -0.464 0.000 0.818 331 A HN 0.180 nan 8.150 nan 0.000 0.443 332 L N -0.828 120.278 121.223 -0.195 0.000 2.027 332 L HA -0.174 4.165 4.340 -0.001 0.000 0.206 332 L C 3.136 179.925 176.870 -0.135 0.000 1.074 332 L CA 1.040 55.809 54.840 -0.117 0.000 0.745 332 L CB -0.614 41.401 42.059 -0.074 0.000 0.898 332 L HN 0.433 nan 8.230 nan 0.000 0.433 333 A N 0.329 123.024 122.820 -0.208 0.000 1.883 333 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 333 A C 2.055 179.300 177.584 -0.566 0.000 1.186 333 A CA 2.043 53.832 52.037 -0.413 0.000 0.624 333 A CB -0.617 18.051 19.000 -0.554 0.000 0.822 333 A HN 0.462 nan 8.150 nan 0.000 0.444 334 N N -0.347 118.033 118.700 -0.534 0.000 2.331 334 N HA -0.087 4.652 4.740 -0.001 0.000 0.180 334 N C 1.932 177.269 175.510 -0.290 0.000 1.019 334 N CA 1.240 53.915 53.050 -0.624 0.000 0.881 334 N CB -0.229 37.500 38.487 -1.262 0.000 0.972 334 N HN 0.498 nan 8.380 nan 0.000 0.435 335 S N 0.849 116.474 115.700 -0.124 0.000 2.383 335 S HA 0.064 4.534 4.470 -0.001 0.000 0.227 335 S C 1.981 176.613 174.600 0.054 0.000 1.026 335 S CA 0.509 58.763 58.200 0.089 0.000 0.981 335 S CB -0.040 63.193 63.200 0.055 0.000 0.818 335 S HN 0.203 nan 8.310 nan 0.000 0.472 336 L N 0.857 122.084 121.223 0.007 0.000 2.109 336 L HA 0.016 4.355 4.340 -0.001 0.000 0.207 336 L C 2.957 179.874 176.870 0.078 0.000 1.086 336 L CA 1.058 55.936 54.840 0.063 0.000 0.760 336 L CB -0.722 41.416 42.059 0.131 0.000 0.910 336 L HN 0.398 nan 8.230 nan 0.000 0.437 337 A N 0.267 123.095 122.820 0.014 0.000 1.877 337 A HA -0.266 4.053 4.320 -0.001 0.000 0.216 337 A C 2.322 179.956 177.584 0.083 0.000 1.186 337 A CA 1.720 53.780 52.037 0.039 0.000 0.620 337 A CB -1.211 17.734 19.000 -0.091 0.000 0.822 337 A HN 0.706 nan 8.150 nan 0.000 0.443 338 C N -1.394 117.975 119.300 0.115 0.000 2.503 338 C HA 0.200 4.659 4.460 -0.001 0.000 0.285 338 C C 1.540 176.592 174.990 0.104 0.000 1.473 338 C CA 0.553 59.659 59.018 0.146 0.000 1.708 338 C CB -1.768 26.093 27.740 0.201 0.000 1.638 338 C HN 0.619 nan 8.230 nan 0.000 0.585 339 Q N -0.025 119.827 119.800 0.088 0.000 2.140 339 Q HA 0.262 4.601 4.340 -0.001 0.000 0.227 339 Q C 1.414 177.454 176.000 0.067 0.000 0.798 339 Q CA 0.422 56.267 55.803 0.069 0.000 0.987 339 Q CB 0.887 29.660 28.738 0.059 0.000 1.161 339 Q HN 0.722 nan 8.270 nan 0.000 0.480 340 G N 2.143 110.990 108.800 0.079 0.000 2.198 340 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.260 340 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.260 340 G C 0.515 175.458 174.900 0.071 0.000 1.025 340 G CA 0.742 45.886 45.100 0.074 0.000 0.769 340 G HN 0.139 nan 8.290 nan 0.000 0.507 341 K N -1.143 119.309 120.400 0.088 0.000 2.414 341 K HA 0.329 4.648 4.320 -0.001 0.000 0.204 341 K C 0.287 176.956 176.600 0.114 0.000 1.026 341 K CA -0.557 55.776 56.287 0.077 0.000 1.108 341 K CB 0.267 32.804 32.500 0.063 0.000 0.855 341 K HN 0.457 nan 8.250 nan 0.000 0.517 342 Y N 1.459 121.753 120.300 -0.011 0.000 2.299 342 Y HA 0.310 4.859 4.550 -0.001 0.000 0.326 342 Y C -0.160 175.723 175.900 -0.029 0.000 1.164 342 Y CA -0.600 57.486 58.100 -0.023 0.000 1.234 342 Y CB 0.899 39.340 38.460 -0.032 0.000 1.219 342 Y HN 0.041 nan 8.280 nan 0.000 0.497 343 T N 5.130 119.260 114.554 -0.706 0.000 3.066 343 T HA 0.331 4.681 4.350 -0.001 0.000 0.318 343 T C -2.064 172.106 174.700 -0.884 0.000 0.979 343 T CA -1.774 59.974 62.100 -0.587 0.000 1.025 343 T CB 1.619 70.325 68.868 -0.270 0.000 1.002 343 T HN 0.417 nan 8.240 nan 0.000 0.453 344 P HA -0.310 nan 4.420 nan 0.000 0.224 344 P C 1.418 178.567 177.300 -0.253 0.000 1.130 344 P CA 1.849 64.652 63.100 -0.495 0.000 0.976 344 P CB 0.187 31.752 31.700 -0.225 0.000 0.781 345 S N -2.193 113.398 115.700 -0.182 0.000 2.612 345 S HA 0.300 4.769 4.470 -0.001 0.000 0.193 345 S C 1.265 175.817 174.600 -0.080 0.000 0.898 345 S CA 0.398 58.543 58.200 -0.092 0.000 0.872 345 S CB -1.205 61.959 63.200 -0.060 0.000 0.843 345 S HN 0.267 nan 8.310 nan 0.000 0.611 346 G N 0.836 109.589 108.800 -0.079 0.000 3.076 346 G HA2 0.058 4.017 3.960 -0.001 0.000 0.248 346 G HA3 0.058 4.017 3.960 -0.001 0.000 0.248 346 G C -0.097 174.772 174.900 -0.050 0.000 1.258 346 G CA 0.046 45.111 45.100 -0.058 0.000 0.895 346 G HN 0.562 nan 8.290 nan 0.000 0.618 347 Q N -0.478 119.302 119.800 -0.032 0.000 2.110 347 Q HA 0.360 4.700 4.340 -0.001 0.000 0.232 347 Q C 1.431 177.421 176.000 -0.018 0.000 0.810 347 Q CA 0.318 56.110 55.803 -0.019 0.000 1.083 347 Q CB 1.060 29.793 28.738 -0.009 0.000 1.193 347 Q HN 0.556 nan 8.270 nan 0.000 0.471 348 A N -0.136 122.668 122.820 -0.026 0.000 2.010 348 A HA 0.524 4.843 4.320 -0.001 0.000 0.210 348 A C 1.288 178.858 177.584 -0.023 0.000 1.479 348 A CA 0.941 52.965 52.037 -0.021 0.000 0.748 348 A CB -0.726 18.261 19.000 -0.022 0.000 1.125 348 A HN 0.372 nan 8.150 nan 0.000 0.522 349 G N -0.309 108.470 108.800 -0.035 0.000 2.551 349 G HA2 0.163 4.122 3.960 -0.001 0.000 0.383 349 G HA3 0.163 4.122 3.960 -0.001 0.000 0.383 349 G C 0.900 175.788 174.900 -0.019 0.000 1.370 349 G CA 1.824 46.903 45.100 -0.036 0.000 0.940 349 G HN 2.408 nan 8.290 nan 0.000 0.524 350 A N -2.647 120.166 122.820 -0.012 0.000 2.331 350 A HA 0.513 4.832 4.320 -0.001 0.000 0.274 350 A C 0.583 178.165 177.584 -0.004 0.000 1.395 350 A CA 1.463 53.498 52.037 -0.003 0.000 0.721 350 A CB -1.583 17.416 19.000 -0.002 0.000 1.160 350 A HN 2.881 nan 8.150 nan 0.000 0.345 351 A N 0.391 123.209 122.820 -0.003 0.000 2.549 351 A HA 0.961 5.280 4.320 -0.001 0.000 0.306 351 A C -0.140 177.445 177.584 0.001 0.000 1.053 351 A CA 0.633 52.669 52.037 -0.003 0.000 0.892 351 A CB 0.160 19.156 19.000 -0.008 0.000 1.329 351 A HN 2.671 nan 8.150 nan 0.000 0.388 352 A N 1.398 124.221 122.820 0.005 0.000 3.024 352 A HA 0.633 4.952 4.320 -0.001 0.000 0.251 352 A C -0.366 177.224 177.584 0.010 0.000 1.267 352 A CA 0.460 52.502 52.037 0.009 0.000 1.050 352 A CB -0.246 18.764 19.000 0.016 0.000 1.400 352 A HN 1.431 nan 8.150 nan 0.000 0.756 353 S N 0.768 116.473 115.700 0.008 0.000 2.356 353 S HA 0.572 5.042 4.470 -0.001 0.000 0.171 353 S C -0.806 173.799 174.600 0.008 0.000 1.399 353 S CA -0.229 57.976 58.200 0.008 0.000 1.225 353 S CB 0.643 63.847 63.200 0.007 0.000 1.271 353 S HN 0.759 nan 8.310 nan 0.000 0.427 354 E N 1.425 121.631 120.200 0.010 0.000 2.584 354 E HA 0.409 4.758 4.350 -0.001 0.000 0.295 354 E C -1.733 174.875 176.600 0.014 0.000 1.109 354 E CA -0.312 56.094 56.400 0.010 0.000 0.900 354 E CB 1.025 30.727 29.700 0.003 0.000 1.195 354 E HN 0.491 nan 8.360 nan 0.000 0.433 355 S N 2.953 118.664 115.700 0.020 0.000 2.535 355 S HA 0.810 5.279 4.470 -0.001 0.000 0.272 355 S C -1.762 172.862 174.600 0.039 0.000 1.149 355 S CA -0.882 57.337 58.200 0.031 0.000 0.888 355 S CB 1.805 65.030 63.200 0.042 0.000 1.110 355 S HN 0.513 nan 8.310 nan 0.000 0.463 356 L N 1.607 122.850 121.223 0.033 0.000 2.469 356 L HA 0.881 5.221 4.340 -0.001 0.000 0.256 356 L C -1.795 175.098 176.870 0.039 0.000 1.006 356 L CA -0.820 54.013 54.840 -0.012 0.000 0.832 356 L CB 1.874 43.854 42.059 -0.133 0.000 1.421 356 L HN 0.865 nan 8.230 nan 0.000 0.410 357 F N 2.476 122.425 119.950 -0.003 0.000 2.422 357 F HA 0.749 5.276 4.527 -0.000 0.000 0.333 357 F C -0.153 175.651 175.800 0.007 0.000 1.095 357 F CA -0.757 57.238 58.000 -0.008 0.000 1.038 357 F CB 0.399 39.391 39.000 -0.014 0.000 1.156 357 F HN 0.225 nan 8.300 nan 0.000 0.483 358 I N 0.316 120.963 120.570 0.127 0.000 3.694 358 I HA 0.191 4.360 4.170 -0.001 0.000 0.259 358 I C -0.102 176.097 176.117 0.136 0.000 1.070 358 I CA 0.296 61.642 61.300 0.077 0.000 1.833 358 I CB 0.032 38.053 38.000 0.035 0.000 1.648 358 I HN 0.624 nan 8.210 nan 0.000 0.431 359 S N 1.731 117.503 115.700 0.120 0.000 2.620 359 S HA 0.323 4.792 4.470 -0.001 0.000 0.244 359 S C -0.166 174.526 174.600 0.153 0.000 1.192 359 S CA -0.448 57.840 58.200 0.146 0.000 1.148 359 S CB -0.239 63.060 63.200 0.165 0.000 1.106 359 S HN 0.452 nan 8.310 nan 0.000 0.474 360 N N 2.339 121.050 118.700 0.018 0.000 2.181 360 N HA 0.133 4.872 4.740 -0.001 0.000 0.207 360 N C 0.787 176.356 175.510 0.098 0.000 1.182 360 N CA -0.126 52.942 53.050 0.030 0.000 0.893 360 N CB -0.181 38.217 38.487 -0.148 0.000 1.032 360 N HN 0.524 nan 8.380 nan 0.000 0.513 361 H N 0.084 119.272 119.070 0.197 0.000 2.559 361 H HA 0.278 4.833 4.556 -0.002 0.000 0.273 361 H C 1.273 176.690 175.328 0.149 0.000 1.000 361 H CA 0.951 57.089 56.048 0.148 0.000 1.195 361 H CB 0.227 30.050 29.762 0.103 0.000 1.368 361 H HN 0.511 nan 8.280 nan 0.000 0.592 362 A N 0.048 123.032 122.820 0.272 0.000 2.208 362 A HA 0.077 4.396 4.320 -0.001 0.000 0.209 362 A C 0.118 177.664 177.584 -0.063 0.000 1.161 362 A CA 0.130 52.221 52.037 0.090 0.000 0.782 362 A CB -0.120 18.892 19.000 0.020 0.000 0.816 362 A HN 0.108 nan 8.150 nan 0.000 0.477 363 Y N 0.000 120.350 120.300 0.083 0.000 2.660 363 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 363 Y CA 0.000 58.145 58.100 0.076 0.000 1.940 363 Y CB 0.000 38.495 38.460 0.058 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758