REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1zaj_1_C 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 0.000 177.342 177.300 0.069 0.000 1.155 1 P CA 0.000 63.111 63.100 0.019 0.000 0.800 1 P CB 0.000 31.791 31.700 0.151 0.000 0.726 2 H N -0.837 118.230 119.070 -0.006 0.000 2.677 2 H HA 0.045 4.601 4.556 -0.000 0.000 0.321 2 H C -0.703 174.609 175.328 -0.026 0.000 1.171 2 H CA 0.367 56.401 56.048 -0.024 0.000 1.139 2 H CB -1.914 27.843 29.762 -0.009 0.000 1.515 2 H HN 0.318 nan 8.280 nan 0.000 0.423 3 S N 1.468 117.215 115.700 0.079 0.000 2.756 3 S HA 0.219 4.689 4.470 -0.000 0.000 0.303 3 S C -0.445 174.214 174.600 0.098 0.000 1.135 3 S CA -0.672 57.567 58.200 0.064 0.000 1.066 3 S CB 1.788 65.019 63.200 0.051 0.000 1.008 3 S HN 0.576 nan 8.310 nan 0.000 0.482 4 H N 1.722 120.766 119.070 -0.043 0.000 3.784 4 H HA -0.091 4.465 4.556 0.001 0.000 0.307 4 H C -2.991 172.285 175.328 -0.087 0.000 0.816 4 H CA -0.304 55.712 56.048 -0.054 0.000 0.907 4 H CB -0.545 29.193 29.762 -0.041 0.000 1.406 4 H HN 0.407 nan 8.280 nan 0.000 0.331 5 P HA 0.226 nan 4.420 nan 0.000 0.269 5 P C 0.405 177.763 177.300 0.096 0.000 1.209 5 P CA 0.574 63.644 63.100 -0.049 0.000 0.776 5 P CB 0.541 32.168 31.700 -0.123 0.000 0.876 6 A N 3.039 125.888 122.820 0.049 0.000 1.968 6 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 6 A C 0.673 178.286 177.584 0.048 0.000 1.169 6 A CA 1.189 53.274 52.037 0.081 0.000 0.638 6 A CB -0.508 18.538 19.000 0.075 0.000 0.812 6 A HN 0.496 nan 8.150 nan 0.000 0.446 7 L N -0.240 120.969 121.223 -0.022 0.000 2.401 7 L HA 0.404 4.744 4.340 -0.000 0.000 0.266 7 L C 0.197 176.999 176.870 -0.114 0.000 0.991 7 L CA -0.804 53.989 54.840 -0.078 0.000 0.818 7 L CB 2.306 44.268 42.059 -0.163 0.000 1.321 7 L HN 0.225 nan 8.230 nan 0.000 0.413 8 T N -2.106 112.389 114.554 -0.099 0.000 2.874 8 T HA 0.313 4.663 4.350 -0.000 0.000 0.281 8 T C -2.044 172.581 174.700 -0.125 0.000 0.994 8 T CA -1.716 60.324 62.100 -0.100 0.000 1.015 8 T CB 1.415 70.242 68.868 -0.068 0.000 1.028 8 T HN 0.318 nan 8.240 nan 0.000 0.523 9 P HA -0.143 nan 4.420 nan 0.000 0.218 9 P C 1.577 178.825 177.300 -0.087 0.000 1.148 9 P CA 1.225 64.264 63.100 -0.101 0.000 0.822 9 P CB 0.017 31.677 31.700 -0.067 0.000 0.784 10 E N 0.324 120.484 120.200 -0.066 0.000 2.047 10 E HA -0.241 4.108 4.350 -0.000 0.000 0.191 10 E C 1.841 178.414 176.600 -0.047 0.000 0.987 10 E CA 1.140 57.514 56.400 -0.044 0.000 0.799 10 E CB -0.897 28.784 29.700 -0.031 0.000 0.752 10 E HN 0.269 nan 8.360 nan 0.000 0.449 11 Q N 0.812 120.574 119.800 -0.064 0.000 2.084 11 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 11 Q C 2.271 178.216 176.000 -0.091 0.000 0.978 11 Q CA 1.665 57.432 55.803 -0.059 0.000 0.844 11 Q CB -0.054 28.647 28.738 -0.062 0.000 0.898 11 Q HN 0.268 nan 8.270 nan 0.000 0.426 12 K N 0.950 121.222 120.400 -0.214 0.000 2.032 12 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 12 K C 2.112 178.696 176.600 -0.025 0.000 1.048 12 K CA 1.345 57.395 56.287 -0.395 0.000 0.927 12 K CB -0.148 31.964 32.500 -0.647 0.000 0.712 12 K HN 0.053 nan 8.250 nan 0.000 0.441 13 K N 1.540 121.932 120.400 -0.014 0.000 2.063 13 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 13 K C 2.104 178.745 176.600 0.067 0.000 1.048 13 K CA 1.748 58.062 56.287 0.045 0.000 0.928 13 K CB 0.002 32.508 32.500 0.010 0.000 0.713 13 K HN 0.152 nan 8.250 nan 0.000 0.442 14 E N 0.554 120.781 120.200 0.046 0.000 2.051 14 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 14 E C 2.109 178.765 176.600 0.093 0.000 0.991 14 E CA 1.268 57.702 56.400 0.056 0.000 0.799 14 E CB -0.062 29.661 29.700 0.039 0.000 0.748 14 E HN 0.359 nan 8.360 nan 0.000 0.449 15 L N 0.307 121.605 121.223 0.125 0.000 2.046 15 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 15 L C 2.816 179.799 176.870 0.189 0.000 1.077 15 L CA 1.190 56.131 54.840 0.168 0.000 0.747 15 L CB -0.465 41.737 42.059 0.238 0.000 0.896 15 L HN 0.162 nan 8.230 nan 0.000 0.432 16 S N -0.346 115.513 115.700 0.265 0.000 2.368 16 S HA -0.193 4.277 4.470 -0.000 0.000 0.224 16 S C 1.651 176.411 174.600 0.267 0.000 1.029 16 S CA 1.509 59.867 58.200 0.265 0.000 0.988 16 S CB -0.195 63.181 63.200 0.294 0.000 0.838 16 S HN 0.384 nan 8.310 nan 0.000 0.462 17 D N 1.207 121.698 120.400 0.150 0.000 2.144 17 D HA -0.026 4.614 4.640 -0.000 0.000 0.199 17 D C 1.878 178.237 176.300 0.099 0.000 0.984 17 D CA 1.044 55.101 54.000 0.096 0.000 0.834 17 D CB -0.366 40.461 40.800 0.046 0.000 0.955 17 D HN 0.465 nan 8.370 nan 0.000 0.465 18 I N 1.127 121.748 120.570 0.085 0.000 2.179 18 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 18 I C 2.501 178.618 176.117 -0.000 0.000 1.088 18 I CA 1.065 62.396 61.300 0.052 0.000 1.357 18 I CB -0.243 37.800 38.000 0.071 0.000 1.051 18 I HN -0.078 nan 8.210 nan 0.000 0.409 19 A N 0.204 123.023 122.820 -0.001 0.000 1.908 19 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 19 A C 2.071 179.564 177.584 -0.152 0.000 1.181 19 A CA 1.999 53.968 52.037 -0.113 0.000 0.627 19 A CB -1.100 17.823 19.000 -0.128 0.000 0.818 19 A HN 0.452 nan 8.150 nan 0.000 0.445 20 H N -0.818 118.209 119.070 -0.071 0.000 2.389 20 H HA -0.000 4.556 4.556 -0.000 0.000 0.299 20 H C 2.350 177.632 175.328 -0.078 0.000 1.081 20 H CA 1.658 57.666 56.048 -0.066 0.000 1.345 20 H CB -0.037 29.702 29.762 -0.039 0.000 1.393 20 H HN 0.431 nan 8.280 nan 0.000 0.520 21 R N 0.088 120.615 120.500 0.046 0.000 2.081 21 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 21 R C 2.183 178.436 176.300 -0.078 0.000 1.131 21 R CA 1.545 57.640 56.100 -0.008 0.000 0.960 21 R CB -0.292 30.007 30.300 -0.003 0.000 0.856 21 R HN 0.333 nan 8.270 nan 0.000 0.436 22 I N 0.728 121.208 120.570 -0.150 0.000 2.208 22 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 22 I C 1.795 177.761 176.117 -0.251 0.000 1.097 22 I CA 1.265 62.410 61.300 -0.259 0.000 1.363 22 I CB -0.150 37.581 38.000 -0.448 0.000 1.051 22 I HN 0.073 nan 8.210 nan 0.000 0.413 23 V N -1.320 118.464 119.914 -0.218 0.000 3.249 23 V HA 0.520 4.640 4.120 -0.000 0.000 0.338 23 V C 0.921 176.941 176.094 -0.123 0.000 1.363 23 V CA -0.710 61.467 62.300 -0.205 0.000 1.205 23 V CB -1.180 30.512 31.823 -0.218 0.000 1.164 23 V HN 0.184 nan 8.190 nan 0.000 0.458 24 A N 1.459 124.229 122.820 -0.084 0.000 2.547 24 A HA 0.410 4.730 4.320 -0.000 0.000 0.233 24 A C -1.893 175.670 177.584 -0.035 0.000 1.067 24 A CA -0.620 51.397 52.037 -0.033 0.000 0.763 24 A CB -0.734 18.254 19.000 -0.021 0.000 1.007 24 A HN 0.492 nan 8.150 nan 0.000 0.506 25 P HA 0.133 nan 4.420 nan 0.000 0.257 25 P C 1.021 178.322 177.300 0.003 0.000 1.162 25 P CA 2.232 65.332 63.100 0.000 0.000 0.762 25 P CB 0.190 31.895 31.700 0.009 0.000 0.753 26 G N 2.157 110.966 108.800 0.015 0.000 2.179 26 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 26 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 26 G C 0.024 174.947 174.900 0.038 0.000 0.977 26 G CA -0.120 45.003 45.100 0.039 0.000 0.641 26 G HN 0.535 nan 8.290 nan 0.000 0.533 27 K N 0.177 120.554 120.400 -0.039 0.000 2.156 27 K HA 0.666 4.986 4.320 -0.000 0.000 0.254 27 K C 0.498 176.858 176.600 -0.400 0.000 0.950 27 K CA -0.168 56.044 56.287 -0.124 0.000 0.849 27 K CB 2.062 34.488 32.500 -0.124 0.000 1.100 27 K HN 0.338 nan 8.250 nan 0.000 0.434 28 G N 1.212 109.555 108.800 -0.762 0.000 3.022 28 G HA2 0.669 4.629 3.960 -0.000 0.000 0.284 28 G HA3 0.669 4.629 3.960 -0.000 0.000 0.284 28 G C -1.174 173.152 174.900 -0.957 0.000 1.375 28 G CA -0.790 43.254 45.100 -1.759 0.000 0.902 28 G HN 0.449 nan 8.290 nan 0.000 0.538 29 I N 0.301 120.388 120.570 -0.805 0.000 2.509 29 I HA 0.337 4.506 4.170 -0.000 0.000 0.293 29 I C -0.968 175.184 176.117 0.059 0.000 1.020 29 I CA -0.810 60.355 61.300 -0.225 0.000 1.088 29 I CB 2.184 40.090 38.000 -0.156 0.000 1.267 29 I HN 0.304 nan 8.210 nan 0.000 0.430 30 L N 6.572 127.878 121.223 0.138 0.000 2.260 30 L HA 0.605 4.945 4.340 -0.000 0.000 0.289 30 L C 0.085 177.029 176.870 0.123 0.000 1.057 30 L CA -0.012 54.943 54.840 0.191 0.000 0.811 30 L CB 0.916 43.073 42.059 0.164 0.000 1.184 30 L HN 0.675 nan 8.230 nan 0.000 0.429 31 A N 5.036 127.941 122.820 0.140 0.000 2.621 31 A HA 0.703 5.023 4.320 -0.000 0.000 0.329 31 A C 0.564 178.180 177.584 0.054 0.000 1.458 31 A CA 0.096 52.194 52.037 0.103 0.000 1.052 31 A CB -0.083 18.998 19.000 0.136 0.000 1.142 31 A HN 1.084 nan 8.150 nan 0.000 0.523 32 A N 2.552 125.371 122.820 -0.003 0.000 2.713 32 A HA 0.327 4.647 4.320 -0.000 0.000 0.296 32 A C 0.622 178.195 177.584 -0.018 0.000 1.255 32 A CA 0.218 52.227 52.037 -0.046 0.000 0.955 32 A CB -0.119 18.782 19.000 -0.164 0.000 1.149 32 A HN 0.714 nan 8.150 nan 0.000 0.538 33 D N -0.152 120.257 120.400 0.015 0.000 2.352 33 D HA 0.030 4.670 4.640 -0.000 0.000 0.236 33 D C -0.481 175.833 176.300 0.023 0.000 1.148 33 D CA -0.100 53.934 54.000 0.057 0.000 0.844 33 D CB -0.111 40.719 40.800 0.050 0.000 0.933 33 D HN 0.380 nan 8.370 nan 0.000 0.507 34 E N 1.139 121.315 120.200 -0.040 0.000 2.417 34 E HA 0.104 4.454 4.350 -0.000 0.000 0.261 34 E C 0.534 176.880 176.600 -0.423 0.000 1.000 34 E CA -0.087 56.227 56.400 -0.144 0.000 0.919 34 E CB 0.633 30.287 29.700 -0.077 0.000 0.955 34 E HN 0.264 nan 8.360 nan 0.000 0.455 35 S N 1.658 116.984 115.700 -0.622 0.000 2.589 35 S HA -0.033 4.437 4.470 -0.000 0.000 0.265 35 S C 1.436 175.591 174.600 -0.743 0.000 1.342 35 S CA -0.182 57.248 58.200 -1.284 0.000 1.005 35 S CB 1.404 64.174 63.200 -0.716 0.000 0.909 35 S HN 0.679 nan 8.310 nan 0.000 0.555 36 T N 1.718 115.861 114.554 -0.685 0.000 2.680 36 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 36 T C 1.870 176.485 174.700 -0.143 0.000 1.033 36 T CA 2.387 64.357 62.100 -0.217 0.000 1.152 36 T CB -1.412 67.443 68.868 -0.021 0.000 0.859 36 T HN 0.874 nan 8.240 nan 0.000 0.452 37 G N -0.347 108.363 108.800 -0.150 0.000 2.408 37 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.217 37 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.217 37 G C 1.949 176.792 174.900 -0.094 0.000 1.150 37 G CA 1.046 46.091 45.100 -0.093 0.000 0.776 37 G HN 0.589 nan 8.290 nan 0.000 0.542 38 S N 0.207 115.827 115.700 -0.132 0.000 2.414 38 S HA -0.018 4.452 4.470 -0.000 0.000 0.227 38 S C 2.070 176.622 174.600 -0.079 0.000 1.022 38 S CA 0.461 58.601 58.200 -0.100 0.000 0.958 38 S CB -0.035 63.096 63.200 -0.115 0.000 0.797 38 S HN 0.265 nan 8.310 nan 0.000 0.493 39 I N 2.145 122.658 120.570 -0.095 0.000 2.676 39 I HA 0.035 4.205 4.170 -0.000 0.000 0.259 39 I C 2.130 178.231 176.117 -0.028 0.000 1.194 39 I CA 0.292 61.565 61.300 -0.044 0.000 1.473 39 I CB -0.552 37.434 38.000 -0.024 0.000 1.096 39 I HN 0.193 nan 8.210 nan 0.000 0.443 40 A N 0.141 122.939 122.820 -0.036 0.000 1.933 40 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 40 A C 2.431 179.998 177.584 -0.028 0.000 1.175 40 A CA 1.855 53.878 52.037 -0.023 0.000 0.628 40 A CB -0.617 18.368 19.000 -0.025 0.000 0.814 40 A HN 0.471 nan 8.150 nan 0.000 0.444 41 K N -0.835 119.545 120.400 -0.034 0.000 2.057 41 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 41 K C 2.211 178.790 176.600 -0.034 0.000 1.050 41 K CA 1.104 57.372 56.287 -0.032 0.000 0.935 41 K CB -0.113 32.368 32.500 -0.031 0.000 0.715 41 K HN 0.235 nan 8.250 nan 0.000 0.439 42 R N 0.881 121.360 120.500 -0.036 0.000 2.073 42 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 42 R C 2.419 178.681 176.300 -0.062 0.000 1.134 42 R CA 1.171 57.244 56.100 -0.046 0.000 0.952 42 R CB -1.030 29.240 30.300 -0.050 0.000 0.850 42 R HN 0.307 nan 8.270 nan 0.000 0.433 43 L N 0.795 121.986 121.223 -0.053 0.000 2.046 43 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 43 L C 2.794 179.624 176.870 -0.067 0.000 1.077 43 L CA 1.355 56.166 54.840 -0.050 0.000 0.747 43 L CB -0.535 41.522 42.059 -0.003 0.000 0.896 43 L HN 0.268 nan 8.230 nan 0.000 0.432 44 Q N 0.258 120.028 119.800 -0.050 0.000 2.170 44 Q HA -0.203 4.136 4.340 -0.000 0.000 0.203 44 Q C 2.148 178.114 176.000 -0.056 0.000 0.976 44 Q CA 1.765 57.538 55.803 -0.051 0.000 0.858 44 Q CB 0.021 28.736 28.738 -0.038 0.000 0.907 44 Q HN 0.557 nan 8.270 nan 0.000 0.433 45 S N -0.032 115.635 115.700 -0.054 0.000 2.603 45 S HA -0.042 4.428 4.470 -0.000 0.000 0.229 45 S C 1.307 175.870 174.600 -0.062 0.000 0.972 45 S CA 0.528 58.698 58.200 -0.050 0.000 0.935 45 S CB -0.386 62.791 63.200 -0.039 0.000 0.769 45 S HN 0.561 nan 8.310 nan 0.000 0.536 46 I N -3.834 116.682 120.570 -0.089 0.000 3.621 46 I HA 0.573 4.742 4.170 -0.000 0.000 0.325 46 I C 0.694 176.718 176.117 -0.155 0.000 1.554 46 I CA -0.454 60.773 61.300 -0.121 0.000 1.053 46 I CB -0.031 37.877 38.000 -0.152 0.000 1.302 46 I HN 0.128 nan 8.210 nan 0.000 0.518 47 G N 2.041 110.770 108.800 -0.118 0.000 2.371 47 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.299 47 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.299 47 G C -0.106 174.703 174.900 -0.152 0.000 1.014 47 G CA 0.823 45.853 45.100 -0.117 0.000 1.097 47 G HN 0.540 nan 8.290 nan 0.000 0.512 48 T N -0.302 114.162 114.554 -0.151 0.000 2.881 48 T HA 0.453 4.803 4.350 -0.000 0.000 0.290 48 T C 0.012 174.662 174.700 -0.083 0.000 1.000 48 T CA -0.624 61.377 62.100 -0.166 0.000 0.978 48 T CB 2.199 70.905 68.868 -0.270 0.000 0.997 48 T HN 0.441 nan 8.240 nan 0.000 0.443 49 E N 1.942 122.106 120.200 -0.060 0.000 2.392 49 E HA 0.023 4.373 4.350 -0.000 0.000 0.264 49 E C 0.008 176.615 176.600 0.013 0.000 1.024 49 E CA -0.232 56.155 56.400 -0.022 0.000 0.903 49 E CB 0.398 30.089 29.700 -0.016 0.000 0.963 49 E HN 0.457 nan 8.360 nan 0.000 0.432 50 N N 3.130 121.841 118.700 0.019 0.000 2.968 50 N HA 0.038 4.778 4.740 -0.000 0.000 0.271 50 N C -1.314 174.230 175.510 0.057 0.000 1.174 50 N CA -0.193 52.882 53.050 0.042 0.000 1.096 50 N CB 0.238 38.740 38.487 0.025 0.000 1.403 50 N HN 0.399 nan 8.380 nan 0.000 0.522 51 T N -1.658 112.942 114.554 0.078 0.000 2.945 51 T HA 0.246 4.596 4.350 -0.000 0.000 0.286 51 T C 0.987 175.757 174.700 0.116 0.000 1.025 51 T CA -0.815 61.335 62.100 0.083 0.000 1.039 51 T CB 1.681 70.593 68.868 0.073 0.000 1.068 51 T HN 0.392 nan 8.240 nan 0.000 0.497 52 E N 0.057 120.325 120.200 0.113 0.000 2.153 52 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 52 E C 1.709 178.405 176.600 0.159 0.000 0.988 52 E CA 1.257 57.739 56.400 0.137 0.000 0.811 52 E CB 0.018 29.791 29.700 0.122 0.000 0.746 52 E HN 0.755 nan 8.360 nan 0.000 0.466 53 E N 0.918 121.205 120.200 0.145 0.000 2.107 53 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 53 E C 1.649 178.392 176.600 0.239 0.000 0.982 53 E CA 1.378 57.879 56.400 0.169 0.000 0.809 53 E CB -0.196 29.579 29.700 0.125 0.000 0.756 53 E HN 0.245 nan 8.360 nan 0.000 0.459 54 N N 0.356 119.196 118.700 0.234 0.000 2.244 54 N HA -0.069 4.671 4.740 -0.000 0.000 0.183 54 N C 1.763 177.506 175.510 0.389 0.000 1.016 54 N CA 0.843 54.102 53.050 0.348 0.000 0.866 54 N CB -0.165 38.495 38.487 0.289 0.000 0.980 54 N HN 0.199 nan 8.380 nan 0.000 0.430 55 R N 0.776 121.444 120.500 0.281 0.000 2.075 55 R HA -0.004 4.336 4.340 -0.000 0.000 0.232 55 R C 2.280 178.724 176.300 0.240 0.000 1.126 55 R CA 0.769 57.023 56.100 0.257 0.000 0.963 55 R CB -0.190 30.233 30.300 0.204 0.000 0.858 55 R HN 0.210 nan 8.270 nan 0.000 0.435 56 R N 0.230 120.886 120.500 0.260 0.000 2.073 56 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 56 R C 2.123 178.576 176.300 0.254 0.000 1.134 56 R CA 1.551 57.829 56.100 0.297 0.000 0.952 56 R CB -0.339 30.128 30.300 0.279 0.000 0.850 56 R HN 0.138 nan 8.270 nan 0.000 0.433 57 F N 0.451 120.474 119.950 0.123 0.000 2.095 57 F HA -0.285 4.242 4.527 -0.000 0.000 0.298 57 F C 2.128 177.825 175.800 -0.171 0.000 1.104 57 F CA 1.806 59.831 58.000 0.042 0.000 1.232 57 F CB -0.646 38.435 39.000 0.136 0.000 0.987 57 F HN 0.097 nan 8.300 nan 0.000 0.475 58 Y N 1.205 121.346 120.300 -0.266 0.000 2.097 58 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 58 Y C 2.511 178.097 175.900 -0.523 0.000 1.152 58 Y CA 1.956 59.655 58.100 -0.668 0.000 1.136 58 Y CB -0.781 37.379 38.460 -0.499 0.000 0.975 58 Y HN -0.097 nan 8.280 nan 0.000 0.498 59 R N 0.557 120.743 120.500 -0.524 0.000 2.105 59 R HA -0.188 4.152 4.340 -0.000 0.000 0.239 59 R C 2.441 178.258 176.300 -0.804 0.000 1.135 59 R CA 1.732 57.407 56.100 -0.708 0.000 0.967 59 R CB -0.909 29.074 30.300 -0.528 0.000 0.861 59 R HN 0.653 nan 8.270 nan 0.000 0.442 60 Q N 0.282 119.729 119.800 -0.589 0.000 2.084 60 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 60 Q C 2.005 177.701 176.000 -0.506 0.000 0.978 60 Q CA 1.557 57.105 55.803 -0.425 0.000 0.844 60 Q CB -0.219 28.448 28.738 -0.119 0.000 0.898 60 Q HN 0.443 nan 8.270 nan 0.000 0.426 61 L N 0.274 121.091 121.223 -0.677 0.000 2.013 61 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 61 L C 2.185 178.746 176.870 -0.516 0.000 1.073 61 L CA 1.405 55.871 54.840 -0.624 0.000 0.753 61 L CB -0.198 41.417 42.059 -0.740 0.000 0.890 61 L HN 0.361 nan 8.230 nan 0.000 0.432 62 L N -0.727 120.073 121.223 -0.704 0.000 2.044 62 L HA -0.218 4.122 4.340 -0.000 0.000 0.205 62 L C 2.523 179.080 176.870 -0.522 0.000 1.075 62 L CA 1.091 55.452 54.840 -0.799 0.000 0.747 62 L CB -0.508 40.936 42.059 -1.025 0.000 0.903 62 L HN 0.308 nan 8.230 nan 0.000 0.435 63 L N -0.378 120.555 121.223 -0.484 0.000 2.141 63 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 63 L C 2.186 178.963 176.870 -0.155 0.000 1.094 63 L CA 1.623 56.276 54.840 -0.312 0.000 0.763 63 L CB -0.864 40.937 42.059 -0.430 0.000 0.908 63 L HN 0.447 nan 8.230 nan 0.000 0.437 64 T N -2.696 111.762 114.554 -0.160 0.000 3.206 64 T HA 0.459 4.809 4.350 -0.000 0.000 0.253 64 T C 0.703 175.378 174.700 -0.042 0.000 1.042 64 T CA -0.098 61.957 62.100 -0.075 0.000 0.931 64 T CB -0.113 68.713 68.868 -0.071 0.000 1.029 64 T HN 0.178 nan 8.240 nan 0.000 0.564 65 A N 2.816 125.631 122.820 -0.009 0.000 2.507 65 A HA 0.339 4.658 4.320 -0.000 0.000 0.235 65 A C 0.811 178.417 177.584 0.037 0.000 1.070 65 A CA -0.364 51.707 52.037 0.058 0.000 0.768 65 A CB -0.020 19.115 19.000 0.225 0.000 1.011 65 A HN 0.742 nan 8.150 nan 0.000 0.502 66 D N 0.739 121.155 120.400 0.026 0.000 2.346 66 D HA -0.069 4.571 4.640 -0.000 0.000 0.236 66 D C -0.280 176.027 176.300 0.011 0.000 1.259 66 D CA 0.223 54.232 54.000 0.015 0.000 0.898 66 D CB 0.282 41.089 40.800 0.011 0.000 1.178 66 D HN 0.470 nan 8.370 nan 0.000 0.457 67 D N -0.275 120.130 120.400 0.008 0.000 2.357 67 D HA -0.142 4.498 4.640 -0.000 0.000 0.216 67 D C 1.943 178.243 176.300 -0.000 0.000 0.973 67 D CA 0.729 54.733 54.000 0.006 0.000 0.912 67 D CB -0.062 40.742 40.800 0.006 0.000 0.900 67 D HN 0.363 nan 8.370 nan 0.000 0.501 68 R N -0.243 120.252 120.500 -0.008 0.000 2.152 68 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 68 R C 2.127 178.408 176.300 -0.032 0.000 1.117 68 R CA 1.011 57.099 56.100 -0.019 0.000 0.981 68 R CB -0.093 30.190 30.300 -0.028 0.000 0.870 68 R HN 0.293 nan 8.270 nan 0.000 0.451 69 V N -1.702 118.192 119.914 -0.034 0.000 2.951 69 V HA -0.042 4.078 4.120 -0.000 0.000 0.255 69 V C 1.252 177.346 176.094 0.000 0.000 1.088 69 V CA 1.118 63.393 62.300 -0.042 0.000 1.109 69 V CB -0.377 31.421 31.823 -0.042 0.000 0.724 69 V HN 0.078 nan 8.190 nan 0.000 0.471 70 N N 2.494 121.199 118.700 0.007 0.000 2.036 70 N HA -0.127 4.613 4.740 -0.000 0.000 0.199 70 N C -0.326 175.191 175.510 0.011 0.000 1.036 70 N CA 2.711 55.769 53.050 0.013 0.000 0.870 70 N CB -1.742 36.751 38.487 0.010 0.000 1.055 70 N HN 0.518 nan 8.380 nan 0.000 0.436 71 P HA 0.133 nan 4.420 nan 0.000 0.237 71 P C 0.439 177.751 177.300 0.020 0.000 1.178 71 P CA 0.768 63.874 63.100 0.010 0.000 0.766 71 P CB 0.055 31.760 31.700 0.009 0.000 0.876 72 C N -0.562 118.757 119.300 0.032 0.000 2.551 72 C HA 0.224 4.684 4.460 -0.000 0.000 0.277 72 C C 1.209 176.265 174.990 0.110 0.000 1.349 72 C CA -0.089 58.980 59.018 0.085 0.000 1.750 72 C CB -0.469 27.306 27.740 0.059 0.000 2.058 72 C HN 0.091 nan 8.230 nan 0.000 0.518 73 I N 2.039 122.642 120.570 0.055 0.000 2.330 73 I HA 0.272 4.442 4.170 -0.000 0.000 0.286 73 I C 1.289 177.391 176.117 -0.024 0.000 1.025 73 I CA 0.212 61.532 61.300 0.032 0.000 1.197 73 I CB 0.377 38.427 38.000 0.083 0.000 1.358 73 I HN 0.249 nan 8.210 nan 0.000 0.467 74 G N 4.542 113.281 108.800 -0.101 0.000 2.683 74 G HA2 0.359 4.319 3.960 -0.000 0.000 0.213 74 G HA3 0.359 4.319 3.960 -0.000 0.000 0.213 74 G C 0.605 175.450 174.900 -0.091 0.000 1.142 74 G CA 0.299 45.334 45.100 -0.109 0.000 0.793 74 G HN 0.725 nan 8.290 nan 0.000 0.534 75 G N -1.469 107.291 108.800 -0.067 0.000 2.673 75 G HA2 0.481 4.441 3.960 -0.000 0.000 0.292 75 G HA3 0.481 4.441 3.960 -0.000 0.000 0.292 75 G C -2.131 172.869 174.900 0.167 0.000 1.450 75 G CA -0.396 44.745 45.100 0.069 0.000 0.837 75 G HN 0.372 nan 8.290 nan 0.000 0.505 76 V N 1.467 121.544 119.914 0.272 0.000 2.569 76 V HA 0.424 4.544 4.120 -0.000 0.000 0.301 76 V C -0.185 175.942 176.094 0.055 0.000 1.044 76 V CA -0.581 61.795 62.300 0.126 0.000 0.874 76 V CB 1.558 33.386 31.823 0.009 0.000 1.002 76 V HN 0.682 nan 8.190 nan 0.000 0.424 77 I N 5.873 126.470 120.570 0.046 0.000 2.342 77 I HA 0.451 4.621 4.170 -0.000 0.000 0.291 77 I C -0.442 175.611 176.117 -0.107 0.000 1.010 77 I CA -0.161 61.089 61.300 -0.082 0.000 1.308 77 I CB 0.910 38.929 38.000 0.031 0.000 1.400 77 I HN 0.348 nan 8.210 nan 0.000 0.488 78 L N 5.626 126.743 121.223 -0.177 0.000 2.333 78 L HA 0.518 4.858 4.340 -0.000 0.000 0.269 78 L C -0.465 176.370 176.870 -0.058 0.000 1.010 78 L CA -0.802 53.966 54.840 -0.121 0.000 0.818 78 L CB 2.151 44.102 42.059 -0.179 0.000 1.306 78 L HN 0.396 nan 8.230 nan 0.000 0.430 79 F N 0.030 119.913 119.950 -0.113 0.000 2.371 79 F HA 0.225 4.752 4.527 -0.000 0.000 0.329 79 F C 1.482 177.267 175.800 -0.025 0.000 1.107 79 F CA -0.007 57.962 58.000 -0.052 0.000 1.137 79 F CB 0.791 39.791 39.000 0.000 0.000 1.214 79 F HN 0.555 nan 8.300 nan 0.000 0.536 80 H N 1.925 120.439 119.070 -0.926 0.000 2.272 80 H HA -0.270 4.286 4.556 0.000 0.000 0.289 80 H C 2.187 177.376 175.328 -0.231 0.000 1.100 80 H CA 2.749 58.464 56.048 -0.555 0.000 1.209 80 H CB -0.178 29.247 29.762 -0.562 0.000 1.348 80 H HN 0.839 nan 8.280 nan 0.000 0.481 81 E N -1.033 119.100 120.200 -0.112 0.000 2.065 81 E HA -0.242 4.108 4.350 -0.000 0.000 0.201 81 E C 2.002 178.696 176.600 0.156 0.000 1.016 81 E CA 2.274 58.787 56.400 0.188 0.000 0.818 81 E CB -0.181 29.737 29.700 0.363 0.000 0.749 81 E HN 0.638 nan 8.360 nan 0.000 0.453 82 T N 1.337 115.982 114.554 0.153 0.000 2.881 82 T HA -0.148 4.202 4.350 -0.000 0.000 0.270 82 T C 1.752 176.506 174.700 0.089 0.000 1.068 82 T CA 0.978 63.185 62.100 0.178 0.000 1.131 82 T CB -0.228 68.704 68.868 0.108 0.000 0.871 82 T HN 0.145 nan 8.240 nan 0.000 0.479 83 L N 0.210 121.324 121.223 -0.182 0.000 2.265 83 L HA -0.009 4.331 4.340 -0.000 0.000 0.215 83 L C 0.958 177.484 176.870 -0.574 0.000 1.117 83 L CA 1.570 56.147 54.840 -0.438 0.000 0.782 83 L CB -0.433 41.176 42.059 -0.751 0.000 0.914 83 L HN 0.271 nan 8.230 nan 0.000 0.441 84 Y N -1.018 119.237 120.300 -0.076 0.000 2.607 84 Y HA 0.356 4.906 4.550 -0.000 0.000 0.266 84 Y C 0.739 176.593 175.900 -0.077 0.000 1.178 84 Y CA -0.653 57.401 58.100 -0.076 0.000 1.226 84 Y CB -0.194 38.212 38.460 -0.091 0.000 1.144 84 Y HN 0.237 nan 8.280 nan 0.000 0.528 85 Q N 0.461 120.256 119.800 -0.008 0.000 2.180 85 Q HA 0.512 4.852 4.340 -0.000 0.000 0.241 85 Q C -0.556 175.047 176.000 -0.662 0.000 0.970 85 Q CA -0.866 54.823 55.803 -0.191 0.000 0.919 85 Q CB 1.871 30.605 28.738 -0.006 0.000 1.222 85 Q HN 0.135 nan 8.270 nan 0.000 0.482 86 K N -0.081 119.877 120.400 -0.737 0.000 2.385 86 K HA 0.655 4.975 4.320 -0.000 0.000 0.248 86 K C -0.986 175.142 176.600 -0.787 0.000 0.955 86 K CA -0.689 55.144 56.287 -0.757 0.000 0.816 86 K CB 1.952 34.260 32.500 -0.320 0.000 1.250 86 K HN 0.645 nan 8.250 nan 0.000 0.434 87 A N 0.737 123.245 122.820 -0.520 0.000 2.267 87 A HA 0.078 4.398 4.320 -0.000 0.000 0.271 87 A C 0.448 177.988 177.584 -0.072 0.000 1.131 87 A CA -0.051 51.907 52.037 -0.132 0.000 0.818 87 A CB 0.035 19.060 19.000 0.042 0.000 1.118 87 A HN 0.834 nan 8.150 nan 0.000 0.501 88 D N 0.075 120.478 120.400 0.005 0.000 2.218 88 D HA -0.140 4.500 4.640 -0.000 0.000 0.204 88 D C 0.888 177.190 176.300 0.004 0.000 0.976 88 D CA 1.724 55.737 54.000 0.021 0.000 0.853 88 D CB -0.172 40.660 40.800 0.054 0.000 0.939 88 D HN 0.704 nan 8.370 nan 0.000 0.481 89 D N -0.897 119.501 120.400 -0.003 0.000 2.336 89 D HA 0.076 4.716 4.640 -0.000 0.000 0.229 89 D C 1.522 177.810 176.300 -0.020 0.000 1.061 89 D CA 0.759 54.756 54.000 -0.004 0.000 0.875 89 D CB -0.172 40.629 40.800 0.002 0.000 0.904 89 D HN 0.216 nan 8.370 nan 0.000 0.525 90 G N 0.352 109.126 108.800 -0.043 0.000 2.176 90 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.253 90 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.253 90 G C 0.255 175.111 174.900 -0.073 0.000 0.979 90 G CA -0.119 44.947 45.100 -0.057 0.000 0.641 90 G HN 0.455 nan 8.290 nan 0.000 0.530 91 R N 1.105 121.563 120.500 -0.070 0.000 2.340 91 R HA 0.394 4.733 4.340 -0.000 0.000 0.300 91 R C -2.457 173.770 176.300 -0.121 0.000 1.069 91 R CA -1.621 54.441 56.100 -0.063 0.000 0.984 91 R CB 0.597 30.884 30.300 -0.022 0.000 1.003 91 R HN 0.123 nan 8.270 nan 0.000 0.459 92 P HA -0.057 nan 4.420 nan 0.000 0.268 92 P C 0.185 177.447 177.300 -0.063 0.000 1.205 92 P CA 0.079 63.095 63.100 -0.141 0.000 0.771 92 P CB 0.352 32.012 31.700 -0.068 0.000 0.858 93 F N 4.177 124.083 119.950 -0.073 0.000 2.154 93 F HA -0.132 4.395 4.527 -0.000 0.000 0.301 93 F C -0.359 175.384 175.800 -0.096 0.000 1.087 93 F CA 1.675 59.620 58.000 -0.092 0.000 1.274 93 F CB -2.620 36.312 39.000 -0.113 0.000 1.009 93 F HN 0.427 nan 8.300 nan 0.000 0.485 94 P HA -0.238 nan 4.420 nan 0.000 0.216 94 P C 1.631 178.939 177.300 0.014 0.000 1.150 94 P CA 1.655 64.755 63.100 -0.000 0.000 0.837 94 P CB -0.217 31.447 31.700 -0.061 0.000 0.786 95 Q N 0.116 119.927 119.800 0.018 0.000 2.119 95 Q HA -0.089 4.250 4.340 -0.000 0.000 0.201 95 Q C 2.060 178.078 176.000 0.030 0.000 0.972 95 Q CA 1.327 57.140 55.803 0.017 0.000 0.847 95 Q CB -0.377 28.365 28.738 0.006 0.000 0.903 95 Q HN -0.014 nan 8.270 nan 0.000 0.433 96 V N 1.049 120.997 119.914 0.056 0.000 2.343 96 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 96 V C 2.278 178.394 176.094 0.035 0.000 1.051 96 V CA 1.736 64.073 62.300 0.062 0.000 1.036 96 V CB -0.471 31.430 31.823 0.129 0.000 0.654 96 V HN 0.398 nan 8.190 nan 0.000 0.451 97 I N -0.393 120.195 120.570 0.029 0.000 2.179 97 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 97 I C 2.543 178.672 176.117 0.020 0.000 1.088 97 I CA 1.686 62.993 61.300 0.011 0.000 1.357 97 I CB -0.460 37.539 38.000 -0.003 0.000 1.051 97 I HN 0.252 nan 8.210 nan 0.000 0.409 98 K N 0.685 121.098 120.400 0.021 0.000 2.147 98 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 98 K C 2.210 178.821 176.600 0.019 0.000 1.049 98 K CA 1.763 58.063 56.287 0.022 0.000 0.936 98 K CB -0.264 32.248 32.500 0.020 0.000 0.722 98 K HN 0.411 nan 8.250 nan 0.000 0.446 99 S N 1.160 116.871 115.700 0.018 0.000 2.447 99 S HA -0.082 4.388 4.470 -0.000 0.000 0.233 99 S C 1.471 176.081 174.600 0.015 0.000 1.006 99 S CA 0.881 59.090 58.200 0.016 0.000 0.957 99 S CB -0.041 63.169 63.200 0.016 0.000 0.773 99 S HN 0.218 nan 8.310 nan 0.000 0.507 100 K N 0.537 120.947 120.400 0.017 0.000 2.387 100 K HA 0.338 4.657 4.320 -0.000 0.000 0.198 100 K C 1.059 177.669 176.600 0.016 0.000 1.022 100 K CA 0.321 56.618 56.287 0.017 0.000 1.128 100 K CB 0.207 32.719 32.500 0.020 0.000 0.853 100 K HN 0.500 nan 8.250 nan 0.000 0.523 101 G N 1.020 109.830 108.800 0.016 0.000 2.157 101 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.248 101 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.248 101 G C 0.277 175.187 174.900 0.016 0.000 0.979 101 G CA -0.191 44.917 45.100 0.014 0.000 0.650 101 G HN 0.469 nan 8.290 nan 0.000 0.529 102 G N -0.980 107.835 108.800 0.024 0.000 2.412 102 G HA2 0.675 4.635 3.960 -0.000 0.000 0.318 102 G HA3 0.675 4.635 3.960 -0.000 0.000 0.318 102 G C -0.079 174.856 174.900 0.060 0.000 1.146 102 G CA -0.085 45.036 45.100 0.035 0.000 0.882 102 G HN 0.860 nan 8.290 nan 0.000 0.501 103 V N 1.073 121.046 119.914 0.097 0.000 2.509 103 V HA 0.249 4.369 4.120 -0.000 0.000 0.284 103 V C 0.348 176.618 176.094 0.292 0.000 1.047 103 V CA -0.598 61.807 62.300 0.176 0.000 0.952 103 V CB 1.542 33.471 31.823 0.177 0.000 0.988 103 V HN 0.473 nan 8.190 nan 0.000 0.469 104 V N 3.974 123.978 119.914 0.151 0.000 2.498 104 V HA 0.666 4.786 4.120 -0.000 0.000 0.279 104 V C 0.793 176.654 176.094 -0.389 0.000 1.048 104 V CA 0.114 62.389 62.300 -0.041 0.000 0.967 104 V CB 1.170 32.939 31.823 -0.090 0.000 0.988 104 V HN 1.019 nan 8.190 nan 0.000 0.473 105 G N 3.563 111.846 108.800 -0.862 0.000 2.498 105 G HA2 0.743 4.703 3.960 -0.000 0.000 0.312 105 G HA3 0.743 4.703 3.960 -0.000 0.000 0.312 105 G C -1.605 172.816 174.900 -0.798 0.000 1.230 105 G CA -0.564 43.515 45.100 -1.701 0.000 0.968 105 G HN 0.603 nan 8.290 nan 0.000 0.481 106 I N -0.110 120.071 120.570 -0.649 0.000 2.569 106 I HA 0.439 4.609 4.170 -0.000 0.000 0.290 106 I C -0.353 175.593 176.117 -0.285 0.000 1.088 106 I CA -1.192 59.815 61.300 -0.489 0.000 1.047 106 I CB 2.057 39.606 38.000 -0.752 0.000 1.237 106 I HN 0.353 nan 8.210 nan 0.000 0.421 107 K N 6.378 126.671 120.400 -0.177 0.000 2.322 107 K HA 0.342 4.662 4.320 -0.000 0.000 0.283 107 K C 0.267 176.851 176.600 -0.027 0.000 1.042 107 K CA 0.105 56.365 56.287 -0.046 0.000 0.958 107 K CB 1.076 33.594 32.500 0.030 0.000 0.984 107 K HN 0.635 nan 8.250 nan 0.000 0.473 108 V N -0.018 119.925 119.914 0.049 0.000 3.477 108 V HA 0.101 4.221 4.120 -0.000 0.000 0.297 108 V C 0.159 176.265 176.094 0.019 0.000 1.433 108 V CA -0.092 62.294 62.300 0.143 0.000 1.052 108 V CB -0.416 31.617 31.823 0.351 0.000 0.895 108 V HN 0.781 nan 8.190 nan 0.000 0.438 109 D N 0.625 120.847 120.400 -0.296 0.000 2.358 109 D HA 0.254 4.894 4.640 -0.000 0.000 0.244 109 D C 0.220 176.265 176.300 -0.425 0.000 1.163 109 D CA -0.411 53.083 54.000 -0.844 0.000 0.945 109 D CB 0.762 40.634 40.800 -1.546 0.000 1.152 109 D HN 0.209 nan 8.370 nan 0.000 0.451 110 K N 0.700 120.845 120.400 -0.425 0.000 2.861 110 K HA 0.430 4.750 4.320 -0.000 0.000 0.210 110 K C 0.162 176.655 176.600 -0.178 0.000 1.112 110 K CA -0.339 55.834 56.287 -0.191 0.000 1.076 110 K CB 0.518 32.959 32.500 -0.098 0.000 0.853 110 K HN 0.755 nan 8.250 nan 0.000 0.463 111 G N 0.788 109.442 108.800 -0.244 0.000 2.795 111 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.664 111 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.664 111 G C -0.211 174.590 174.900 -0.164 0.000 1.381 111 G CA -0.518 44.477 45.100 -0.176 0.000 0.853 111 G HN 0.193 nan 8.290 nan 0.000 0.545 112 V N -1.789 118.060 119.914 -0.108 0.000 3.036 112 V HA 0.894 5.014 4.120 -0.000 0.000 0.308 112 V C 0.996 177.068 176.094 -0.037 0.000 1.070 112 V CA 0.098 62.359 62.300 -0.066 0.000 1.056 112 V CB 1.242 33.038 31.823 -0.044 0.000 1.084 112 V HN 2.307 nan 8.190 nan 0.000 0.471 113 V N -1.038 118.868 119.914 -0.013 0.000 2.971 113 V HA 0.722 4.842 4.120 -0.000 0.000 0.309 113 V C -2.792 173.306 176.094 0.007 0.000 1.130 113 V CA -2.151 60.148 62.300 -0.002 0.000 0.964 113 V CB 1.810 33.636 31.823 0.006 0.000 1.029 113 V HN 0.902 nan 8.190 nan 0.000 0.427 114 P HA 0.274 nan 4.420 nan 0.000 0.271 114 P C -0.745 176.563 177.300 0.014 0.000 1.216 114 P CA -0.026 63.080 63.100 0.009 0.000 0.776 114 P CB 1.080 32.784 31.700 0.007 0.000 0.881 115 L N 2.596 123.828 121.223 0.015 0.000 2.255 115 L HA 0.387 4.727 4.340 -0.000 0.000 0.289 115 L C 1.027 177.905 176.870 0.013 0.000 1.046 115 L CA -0.863 53.987 54.840 0.017 0.000 0.816 115 L CB 0.961 43.031 42.059 0.020 0.000 1.197 115 L HN 0.428 nan 8.230 nan 0.000 0.427 116 A N 2.635 125.462 122.820 0.012 0.000 2.531 116 A HA 0.430 4.750 4.320 -0.000 0.000 0.236 116 A C 1.285 178.874 177.584 0.007 0.000 1.062 116 A CA 0.696 52.738 52.037 0.009 0.000 0.760 116 A CB 0.050 19.055 19.000 0.009 0.000 0.995 116 A HN 1.136 nan 8.150 nan 0.000 0.501 117 G N 0.960 109.762 108.800 0.004 0.000 2.159 117 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.256 117 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.256 117 G C 0.483 175.383 174.900 -0.000 0.000 0.977 117 G CA 1.305 46.405 45.100 0.001 0.000 0.652 117 G HN 2.257 nan 8.290 nan 0.000 0.531 118 T N -2.625 111.931 114.554 0.004 0.000 2.940 118 T HA 0.605 4.955 4.350 -0.000 0.000 0.288 118 T C 0.017 174.721 174.700 0.006 0.000 1.045 118 T CA -0.166 61.938 62.100 0.007 0.000 1.018 118 T CB 1.905 70.782 68.868 0.015 0.000 1.151 118 T HN 0.257 nan 8.240 nan 0.000 0.529 119 N N 0.266 118.974 118.700 0.013 0.000 3.124 119 N HA 0.363 5.102 4.740 -0.000 0.000 0.284 119 N C 1.222 176.746 175.510 0.024 0.000 1.209 119 N CA 0.728 53.788 53.050 0.017 0.000 1.149 119 N CB -1.023 37.483 38.487 0.032 0.000 1.434 119 N HN 1.205 nan 8.380 nan 0.000 0.529 120 G N 0.897 109.707 108.800 0.017 0.000 2.160 120 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.251 120 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.251 120 G C -0.125 174.785 174.900 0.017 0.000 1.008 120 G CA 0.150 45.260 45.100 0.017 0.000 0.724 120 G HN 0.575 nan 8.290 nan 0.000 0.514 121 E N -0.071 120.140 120.200 0.018 0.000 2.280 121 E HA 0.663 5.013 4.350 -0.000 0.000 0.264 121 E C 0.722 177.331 176.600 0.016 0.000 1.064 121 E CA 0.129 56.540 56.400 0.018 0.000 0.900 121 E CB 1.174 30.886 29.700 0.021 0.000 1.123 121 E HN 0.461 nan 8.360 nan 0.000 0.418 122 T N -2.063 112.501 114.554 0.017 0.000 2.838 122 T HA 0.566 4.916 4.350 -0.000 0.000 0.292 122 T C -0.321 174.396 174.700 0.028 0.000 1.113 122 T CA -0.759 61.352 62.100 0.018 0.000 1.008 122 T CB 1.956 70.829 68.868 0.009 0.000 1.259 122 T HN 0.390 nan 8.240 nan 0.000 0.520 123 T N -0.618 113.958 114.554 0.037 0.000 2.864 123 T HA 0.696 5.046 4.350 -0.000 0.000 0.289 123 T C -1.124 173.617 174.700 0.070 0.000 1.082 123 T CA -0.429 61.710 62.100 0.065 0.000 1.009 123 T CB 1.733 70.644 68.868 0.071 0.000 1.234 123 T HN 0.868 nan 8.240 nan 0.000 0.526 124 T N 2.291 116.930 114.554 0.142 0.000 2.856 124 T HA 0.574 4.924 4.350 -0.000 0.000 0.283 124 T C -0.600 174.211 174.700 0.185 0.000 1.008 124 T CA -0.715 61.431 62.100 0.077 0.000 0.997 124 T CB 1.499 70.361 68.868 -0.010 0.000 0.992 124 T HN 0.721 nan 8.240 nan 0.000 0.454 125 Q N 0.649 120.446 119.800 -0.006 0.000 2.240 125 Q HA 0.765 5.104 4.340 -0.000 0.000 0.260 125 Q C 0.438 176.406 176.000 -0.054 0.000 1.018 125 Q CA -1.096 54.755 55.803 0.081 0.000 0.898 125 Q CB 1.497 30.256 28.738 0.035 0.000 1.301 125 Q HN 0.857 nan 8.270 nan 0.000 0.469 126 G N -0.048 108.860 108.800 0.181 0.000 2.456 126 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.208 126 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.208 126 G C 0.265 175.427 174.900 0.437 0.000 1.004 126 G CA -0.054 45.149 45.100 0.172 0.000 0.791 126 G HN 0.496 nan 8.290 nan 0.000 0.537 127 L N 0.471 121.939 121.223 0.408 0.000 2.341 127 L HA 0.206 4.546 4.340 -0.000 0.000 0.214 127 L C 0.459 177.428 176.870 0.165 0.000 1.115 127 L CA 0.140 55.141 54.840 0.269 0.000 0.820 127 L CB -0.214 41.941 42.059 0.160 0.000 0.944 127 L HN 0.043 nan 8.230 nan 0.000 0.452 128 D N 1.413 121.894 120.400 0.135 0.000 2.434 128 D HA 0.203 4.843 4.640 -0.000 0.000 0.252 128 D C 1.245 177.590 176.300 0.075 0.000 1.185 128 D CA 1.117 55.168 54.000 0.085 0.000 0.886 128 D CB 0.829 41.668 40.800 0.065 0.000 1.148 128 D HN 0.282 nan 8.370 nan 0.000 0.483 129 G N 2.090 110.923 108.800 0.056 0.000 2.187 129 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.261 129 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.261 129 G C 0.993 175.925 174.900 0.053 0.000 1.000 129 G CA 0.521 45.643 45.100 0.038 0.000 0.718 129 G HN 0.506 nan 8.290 nan 0.000 0.519 130 L N 1.001 122.279 121.223 0.093 0.000 2.083 130 L HA 0.117 4.456 4.340 -0.000 0.000 0.209 130 L C 2.736 179.661 176.870 0.093 0.000 1.083 130 L CA 3.030 57.950 54.840 0.132 0.000 0.752 130 L CB -0.814 41.363 42.059 0.196 0.000 0.899 130 L HN 0.374 nan 8.230 nan 0.000 0.433 131 S N -0.858 114.878 115.700 0.060 0.000 2.370 131 S HA -0.213 4.257 4.470 -0.000 0.000 0.226 131 S C 1.853 176.465 174.600 0.019 0.000 1.033 131 S CA 1.549 59.772 58.200 0.039 0.000 1.011 131 S CB -0.194 63.020 63.200 0.024 0.000 0.852 131 S HN 0.583 nan 8.310 nan 0.000 0.457 132 E N 0.969 121.171 120.200 0.003 0.000 2.077 132 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 132 E C 2.354 178.910 176.600 -0.074 0.000 0.989 132 E CA 1.048 57.431 56.400 -0.027 0.000 0.800 132 E CB -0.199 29.483 29.700 -0.030 0.000 0.746 132 E HN 0.471 nan 8.360 nan 0.000 0.452 133 R N -0.340 120.108 120.500 -0.087 0.000 2.081 133 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 133 R C 2.371 178.516 176.300 -0.259 0.000 1.131 133 R CA 1.376 57.322 56.100 -0.257 0.000 0.960 133 R CB -0.627 29.598 30.300 -0.124 0.000 0.856 133 R HN 0.252 nan 8.270 nan 0.000 0.436 134 C N 0.030 119.344 119.300 0.023 0.000 2.446 134 C HA -0.025 4.435 4.460 -0.000 0.000 0.277 134 C C 2.941 177.979 174.990 0.080 0.000 1.275 134 C CA 0.719 59.822 59.018 0.142 0.000 1.727 134 C CB -0.876 26.945 27.740 0.135 0.000 2.010 134 C HN 0.599 nan 8.230 nan 0.000 0.486 135 A N -0.085 122.748 122.820 0.022 0.000 1.902 135 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 135 A C 2.060 179.650 177.584 0.010 0.000 1.181 135 A CA 2.180 54.228 52.037 0.018 0.000 0.623 135 A CB -0.661 18.341 19.000 0.003 0.000 0.818 135 A HN 0.594 nan 8.150 nan 0.000 0.443 136 Q N -1.278 118.492 119.800 -0.050 0.000 2.046 136 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 136 Q C 1.750 177.776 176.000 0.043 0.000 0.975 136 Q CA 1.934 57.706 55.803 -0.051 0.000 0.836 136 Q CB -0.549 28.096 28.738 -0.155 0.000 0.896 136 Q HN 0.677 nan 8.270 nan 0.000 0.428 137 Y N 0.387 120.732 120.300 0.074 0.000 2.181 137 Y HA -0.144 4.406 4.550 0.001 0.000 0.288 137 Y C 2.209 178.109 175.900 0.002 0.000 1.146 137 Y CA 1.499 59.617 58.100 0.031 0.000 1.164 137 Y CB -0.670 37.797 38.460 0.011 0.000 0.982 137 Y HN 0.128 nan 8.280 nan 0.000 0.515 138 K N 1.127 121.632 120.400 0.175 0.000 2.032 138 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 138 K C 2.138 178.784 176.600 0.076 0.000 1.048 138 K CA 1.934 58.282 56.287 0.101 0.000 0.927 138 K CB -0.335 32.214 32.500 0.081 0.000 0.712 138 K HN 0.208 nan 8.250 nan 0.000 0.441 139 K N -0.039 120.405 120.400 0.073 0.000 2.152 139 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 139 K C 0.249 176.889 176.600 0.067 0.000 1.048 139 K CA 1.841 58.164 56.287 0.059 0.000 0.933 139 K CB -0.050 32.479 32.500 0.049 0.000 0.721 139 K HN 0.172 nan 8.250 nan 0.000 0.447 140 D N -0.727 119.730 120.400 0.096 0.000 2.370 140 D HA 0.117 4.757 4.640 -0.000 0.000 0.230 140 D C 0.708 177.012 176.300 0.007 0.000 1.143 140 D CA 0.767 54.818 54.000 0.085 0.000 0.834 140 D CB 0.744 41.654 40.800 0.184 0.000 0.944 140 D HN 0.531 nan 8.370 nan 0.000 0.504 141 G N 0.117 108.925 108.800 0.013 0.000 2.195 141 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.224 141 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.224 141 G C 0.536 175.417 174.900 -0.030 0.000 0.990 141 G CA -0.045 45.047 45.100 -0.014 0.000 0.639 141 G HN 0.586 nan 8.290 nan 0.000 0.514 142 A N 0.165 122.963 122.820 -0.037 0.000 2.331 142 A HA 0.657 4.977 4.320 -0.000 0.000 0.283 142 A C 0.693 178.276 177.584 -0.001 0.000 1.142 142 A CA 0.481 52.468 52.037 -0.083 0.000 0.812 142 A CB 0.555 19.459 19.000 -0.159 0.000 1.074 142 A HN 0.120 nan 8.150 nan 0.000 0.497 143 D N 0.251 120.672 120.400 0.034 0.000 2.479 143 D HA 0.210 4.849 4.640 -0.000 0.000 0.216 143 D C -0.391 176.053 176.300 0.240 0.000 1.110 143 D CA 0.835 54.917 54.000 0.137 0.000 0.841 143 D CB 0.433 41.331 40.800 0.165 0.000 1.040 143 D HN 0.548 nan 8.370 nan 0.000 0.505 144 F N 0.064 120.020 119.950 0.010 0.000 2.643 144 F HA 0.798 5.325 4.527 -0.000 0.000 0.314 144 F C -1.344 174.478 175.800 0.036 0.000 1.096 144 F CA -1.538 56.475 58.000 0.021 0.000 0.953 144 F CB 1.203 40.206 39.000 0.006 0.000 1.345 144 F HN -0.188 nan 8.300 nan 0.000 0.468 145 A N 1.619 124.571 122.820 0.220 0.000 2.486 145 A HA 0.845 5.165 4.320 -0.000 0.000 0.289 145 A C -1.623 176.168 177.584 0.344 0.000 1.176 145 A CA -0.974 51.158 52.037 0.157 0.000 0.757 145 A CB 2.148 21.315 19.000 0.279 0.000 1.337 145 A HN 0.877 nan 8.150 nan 0.000 0.423 146 K N 0.551 121.109 120.400 0.264 0.000 2.501 146 K HA 0.395 4.715 4.320 -0.000 0.000 0.252 146 K C -2.294 174.355 176.600 0.082 0.000 0.934 146 K CA -0.391 56.035 56.287 0.231 0.000 0.797 146 K CB 1.934 34.523 32.500 0.149 0.000 1.270 146 K HN 0.765 nan 8.250 nan 0.000 0.431 147 W N 5.797 126.892 121.300 -0.341 0.000 2.900 147 W HA 0.388 5.048 4.660 -0.001 0.000 0.336 147 W C -1.592 174.739 176.519 -0.313 0.000 1.064 147 W CA -0.624 56.374 57.345 -0.578 0.000 1.237 147 W CB 1.340 29.866 29.460 -1.556 0.000 1.391 147 W HN 0.651 nan 8.180 nan 0.000 0.468 148 R N 5.213 125.599 120.500 -0.190 0.000 2.338 148 R HA 0.628 4.968 4.340 -0.000 0.000 0.317 148 R C -1.234 175.039 176.300 -0.044 0.000 0.968 148 R CA -0.055 56.011 56.100 -0.057 0.000 0.849 148 R CB 1.033 31.284 30.300 -0.081 0.000 1.128 148 R HN 0.459 nan 8.270 nan 0.000 0.448 149 C N 3.706 123.056 119.300 0.084 0.000 2.435 149 C HA 0.643 5.103 4.460 -0.000 0.000 0.333 149 C C -0.556 174.454 174.990 0.034 0.000 1.202 149 C CA -0.537 58.533 59.018 0.087 0.000 1.830 149 C CB 1.642 29.462 27.740 0.134 0.000 2.326 149 C HN 0.566 nan 8.230 nan 0.000 0.507 150 V N 4.167 124.093 119.914 0.020 0.000 2.531 150 V HA 0.600 4.720 4.120 -0.000 0.000 0.301 150 V C -0.477 175.624 176.094 0.012 0.000 1.034 150 V CA -0.310 61.996 62.300 0.011 0.000 0.865 150 V CB 1.456 33.279 31.823 0.001 0.000 0.995 150 V HN 0.690 nan 8.190 nan 0.000 0.424 151 L N 4.711 125.938 121.223 0.008 0.000 2.354 151 L HA 0.740 5.079 4.340 -0.000 0.000 0.264 151 L C -0.481 176.385 176.870 -0.006 0.000 1.008 151 L CA -0.795 54.046 54.840 0.002 0.000 0.819 151 L CB 2.478 44.535 42.059 -0.003 0.000 1.339 151 L HN 0.726 nan 8.230 nan 0.000 0.420 152 K N 1.436 121.830 120.400 -0.009 0.000 2.375 152 K HA 0.680 5.000 4.320 -0.000 0.000 0.249 152 K C -1.266 175.306 176.600 -0.047 0.000 0.942 152 K CA -0.710 55.565 56.287 -0.019 0.000 0.806 152 K CB 2.456 34.960 32.500 0.005 0.000 1.227 152 K HN 0.429 nan 8.250 nan 0.000 0.430 153 I N 2.249 122.755 120.570 -0.106 0.000 2.325 153 I HA 0.403 4.573 4.170 -0.000 0.000 0.291 153 I C 0.270 176.338 176.117 -0.083 0.000 1.019 153 I CA -0.093 61.098 61.300 -0.183 0.000 1.302 153 I CB 1.299 38.970 38.000 -0.549 0.000 1.401 153 I HN 0.951 nan 8.210 nan 0.000 0.485 154 G N 4.151 112.925 108.800 -0.044 0.000 2.721 154 G HA2 0.233 4.193 3.960 -0.000 0.000 0.296 154 G HA3 0.233 4.193 3.960 -0.000 0.000 0.296 154 G C 0.417 175.295 174.900 -0.038 0.000 1.383 154 G CA -0.381 44.718 45.100 -0.002 0.000 0.788 154 G HN 0.650 nan 8.290 nan 0.000 0.500 155 E N -1.006 119.163 120.200 -0.051 0.000 2.147 155 E HA -0.238 4.112 4.350 -0.000 0.000 0.199 155 E C 0.578 176.855 176.600 -0.539 0.000 1.005 155 E CA 1.974 58.218 56.400 -0.260 0.000 0.810 155 E CB -0.190 29.381 29.700 -0.214 0.000 0.736 155 E HN 0.568 nan 8.360 nan 0.000 0.460 156 H N -0.130 118.947 119.070 0.012 0.000 2.865 156 H HA 0.251 4.807 4.556 -0.000 0.000 0.247 156 H C -0.662 174.673 175.328 0.012 0.000 1.181 156 H CA 0.268 56.324 56.048 0.013 0.000 0.975 156 H CB 1.032 30.802 29.762 0.013 0.000 1.899 156 H HN 0.205 nan 8.280 nan 0.000 0.651 157 T N -2.238 112.361 114.554 0.075 0.000 2.907 157 T HA 0.521 4.870 4.350 -0.000 0.000 0.292 157 T C -3.119 171.585 174.700 0.008 0.000 1.043 157 T CA -2.675 59.452 62.100 0.045 0.000 1.003 157 T CB 2.834 71.725 68.868 0.038 0.000 1.084 157 T HN -0.229 nan 8.240 nan 0.000 0.483 158 P HA 0.273 nan 4.420 nan 0.000 0.276 158 P C 0.047 177.365 177.300 0.031 0.000 1.235 158 P CA -0.326 62.783 63.100 0.014 0.000 0.772 158 P CB 0.597 32.297 31.700 -0.000 0.000 0.871 159 S N 2.166 117.888 115.700 0.036 0.000 2.624 159 S HA 0.420 4.890 4.470 -0.000 0.000 0.263 159 S C 1.502 176.119 174.600 0.030 0.000 1.287 159 S CA -0.025 58.200 58.200 0.042 0.000 0.990 159 S CB 0.634 63.859 63.200 0.042 0.000 0.950 159 S HN 0.425 nan 8.310 nan 0.000 0.561 160 A N 0.719 123.558 122.820 0.031 0.000 1.908 160 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 160 A C 2.042 179.637 177.584 0.018 0.000 1.181 160 A CA 1.706 53.757 52.037 0.023 0.000 0.627 160 A CB -1.077 17.938 19.000 0.025 0.000 0.818 160 A HN 0.967 nan 8.150 nan 0.000 0.445 161 L N -0.336 120.899 121.223 0.020 0.000 2.027 161 L HA -0.016 4.324 4.340 -0.000 0.000 0.206 161 L C 2.631 179.511 176.870 0.018 0.000 1.074 161 L CA 2.267 57.118 54.840 0.018 0.000 0.745 161 L CB -0.846 41.224 42.059 0.019 0.000 0.898 161 L HN 0.321 nan 8.230 nan 0.000 0.433 162 A N -0.101 122.730 122.820 0.019 0.000 1.877 162 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 162 A C 2.284 179.875 177.584 0.012 0.000 1.186 162 A CA 2.164 54.212 52.037 0.018 0.000 0.620 162 A CB -0.918 18.093 19.000 0.019 0.000 0.822 162 A HN 0.530 nan 8.150 nan 0.000 0.443 163 I N -0.958 119.617 120.570 0.007 0.000 2.142 163 I HA -0.309 3.861 4.170 -0.000 0.000 0.240 163 I C 2.764 178.877 176.117 -0.005 0.000 1.078 163 I CA 2.027 63.325 61.300 -0.003 0.000 1.343 163 I CB -0.316 37.680 38.000 -0.007 0.000 1.046 163 I HN 0.514 nan 8.210 nan 0.000 0.405 164 M N 0.789 120.390 119.600 0.001 0.000 2.065 164 M HA -0.274 4.206 4.480 -0.000 0.000 0.259 164 M C 2.276 178.578 176.300 0.002 0.000 1.069 164 M CA 2.208 57.510 55.300 0.003 0.000 1.110 164 M CB -0.191 32.415 32.600 0.010 0.000 1.328 164 M HN 0.116 nan 8.290 nan 0.000 0.405 165 E N 0.894 121.100 120.200 0.010 0.000 2.051 165 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 165 E C 1.529 178.134 176.600 0.008 0.000 0.991 165 E CA 2.109 58.518 56.400 0.014 0.000 0.799 165 E CB -0.551 29.164 29.700 0.025 0.000 0.748 165 E HN 0.592 nan 8.360 nan 0.000 0.449 166 N N 0.009 118.717 118.700 0.012 0.000 2.188 166 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 166 N C 1.664 177.157 175.510 -0.029 0.000 1.018 166 N CA 1.339 54.400 53.050 0.018 0.000 0.858 166 N CB -0.228 38.276 38.487 0.028 0.000 0.989 166 N HN 0.326 nan 8.380 nan 0.000 0.426 167 A N 1.347 124.139 122.820 -0.047 0.000 1.898 167 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 167 A C 2.120 179.630 177.584 -0.125 0.000 1.181 167 A CA 1.599 53.583 52.037 -0.088 0.000 0.620 167 A CB -0.755 18.204 19.000 -0.068 0.000 0.819 167 A HN 0.310 nan 8.150 nan 0.000 0.442 168 N N -0.449 118.199 118.700 -0.088 0.000 2.120 168 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 168 N C 1.569 176.937 175.510 -0.237 0.000 1.024 168 N CA 1.543 54.520 53.050 -0.121 0.000 0.852 168 N CB -0.288 38.195 38.487 -0.008 0.000 1.003 168 N HN 0.153 nan 8.380 nan 0.000 0.424 169 V N 0.383 120.201 119.914 -0.161 0.000 2.407 169 V HA -0.111 4.009 4.120 -0.000 0.000 0.248 169 V C 2.026 177.854 176.094 -0.442 0.000 1.055 169 V CA 1.318 63.487 62.300 -0.219 0.000 1.049 169 V CB -0.372 31.432 31.823 -0.032 0.000 0.662 169 V HN 0.362 nan 8.190 nan 0.000 0.455 170 L N -0.047 120.959 121.223 -0.362 0.000 2.083 170 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 170 L C 2.734 179.421 176.870 -0.306 0.000 1.083 170 L CA 1.634 56.249 54.840 -0.375 0.000 0.752 170 L CB -0.752 41.187 42.059 -0.200 0.000 0.899 170 L HN 0.436 nan 8.230 nan 0.000 0.433 171 A N -0.437 122.152 122.820 -0.384 0.000 1.898 171 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 171 A C 2.369 179.633 177.584 -0.533 0.000 1.181 171 A CA 1.113 52.864 52.037 -0.477 0.000 0.620 171 A CB -0.347 18.243 19.000 -0.684 0.000 0.819 171 A HN 0.222 nan 8.150 nan 0.000 0.442 172 R N -1.290 118.864 120.500 -0.576 0.000 2.073 172 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 172 R C 2.106 178.241 176.300 -0.275 0.000 1.134 172 R CA 1.832 57.720 56.100 -0.354 0.000 0.952 172 R CB -1.253 28.894 30.300 -0.255 0.000 0.850 172 R HN 0.776 nan 8.270 nan 0.000 0.433 173 Y N 1.179 121.159 120.300 -0.533 0.000 2.114 173 Y HA -0.245 4.305 4.550 -0.001 0.000 0.282 173 Y C 2.190 177.934 175.900 -0.260 0.000 1.165 173 Y CA 1.631 59.413 58.100 -0.529 0.000 1.148 173 Y CB -0.661 37.150 38.460 -1.083 0.000 0.972 173 Y HN 0.057 nan 8.280 nan 0.000 0.504 174 A N -0.422 121.962 122.820 -0.727 0.000 1.902 174 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 174 A C 2.545 179.928 177.584 -0.335 0.000 1.181 174 A CA 1.978 53.621 52.037 -0.656 0.000 0.623 174 A CB -1.495 17.288 19.000 -0.362 0.000 0.818 174 A HN 0.582 nan 8.150 nan 0.000 0.443 175 S N -0.335 115.234 115.700 -0.217 0.000 2.356 175 S HA -0.138 4.332 4.470 -0.000 0.000 0.223 175 S C 1.907 176.462 174.600 -0.075 0.000 1.032 175 S CA 1.537 59.686 58.200 -0.085 0.000 1.005 175 S CB -0.526 62.665 63.200 -0.015 0.000 0.867 175 S HN 0.492 nan 8.310 nan 0.000 0.449 176 I N 0.819 121.329 120.570 -0.100 0.000 2.252 176 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 176 I C 2.588 178.675 176.117 -0.050 0.000 1.102 176 I CA 0.845 62.116 61.300 -0.048 0.000 1.385 176 I CB -0.588 37.402 38.000 -0.017 0.000 1.064 176 I HN 0.418 nan 8.210 nan 0.000 0.414 177 C N 0.492 119.716 119.300 -0.127 0.000 2.413 177 C HA -0.193 4.267 4.460 -0.000 0.000 0.276 177 C C 2.836 177.802 174.990 -0.040 0.000 1.236 177 C CA 0.967 59.929 59.018 -0.093 0.000 1.735 177 C CB -1.116 26.483 27.740 -0.236 0.000 2.031 177 C HN 0.520 nan 8.230 nan 0.000 0.474 178 Q N -0.235 119.533 119.800 -0.053 0.000 2.291 178 Q HA -0.172 4.168 4.340 -0.000 0.000 0.206 178 Q C 2.133 178.140 176.000 0.012 0.000 0.976 178 Q CA 0.910 56.715 55.803 0.003 0.000 0.875 178 Q CB -0.231 28.524 28.738 0.028 0.000 0.927 178 Q HN 0.682 nan 8.270 nan 0.000 0.450 179 Q N 0.065 119.868 119.800 0.005 0.000 2.435 179 Q HA 0.013 4.353 4.340 -0.000 0.000 0.207 179 Q C 0.608 176.618 176.000 0.016 0.000 0.956 179 Q CA 0.652 56.462 55.803 0.012 0.000 0.917 179 Q CB 0.278 29.021 28.738 0.009 0.000 0.997 179 Q HN 0.401 nan 8.270 nan 0.000 0.497 180 N N -0.549 118.164 118.700 0.022 0.000 2.282 180 N HA 0.118 4.857 4.740 -0.000 0.000 0.240 180 N C 0.323 175.859 175.510 0.043 0.000 1.182 180 N CA 0.526 53.596 53.050 0.033 0.000 0.874 180 N CB 1.416 39.929 38.487 0.043 0.000 1.126 180 N HN 0.228 nan 8.380 nan 0.000 0.516 181 G N 1.395 110.218 108.800 0.039 0.000 2.179 181 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.257 181 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.257 181 G C 0.021 174.961 174.900 0.067 0.000 1.010 181 G CA 0.127 45.257 45.100 0.049 0.000 0.736 181 G HN 0.374 nan 8.290 nan 0.000 0.513 182 I N 0.420 121.030 120.570 0.067 0.000 2.404 182 I HA 0.349 4.519 4.170 -0.000 0.000 0.293 182 I C 0.564 176.729 176.117 0.081 0.000 0.992 182 I CA -1.149 60.204 61.300 0.088 0.000 1.149 182 I CB 2.011 40.066 38.000 0.092 0.000 1.315 182 I HN -0.147 nan 8.210 nan 0.000 0.446 183 V N 8.899 128.889 119.914 0.128 0.000 2.470 183 V HA 0.182 4.302 4.120 -0.000 0.000 0.276 183 V C -1.953 174.212 176.094 0.118 0.000 1.040 183 V CA -1.200 61.163 62.300 0.104 0.000 1.008 183 V CB 0.749 32.628 31.823 0.093 0.000 0.990 183 V HN 0.556 nan 8.190 nan 0.000 0.477 184 P HA 0.390 nan 4.420 nan 0.000 0.293 184 P C -0.637 176.739 177.300 0.126 0.000 1.300 184 P CA -0.366 62.739 63.100 0.008 0.000 0.792 184 P CB 1.285 32.746 31.700 -0.399 0.000 0.925 185 I N 3.875 124.616 120.570 0.286 0.000 2.312 185 I HA 0.144 4.314 4.170 -0.000 0.000 0.291 185 I C 0.341 176.616 176.117 0.264 0.000 1.031 185 I CA -0.871 60.546 61.300 0.196 0.000 1.293 185 I CB 1.382 39.498 38.000 0.193 0.000 1.403 185 I HN 0.029 nan 8.210 nan 0.000 0.484 186 V N 6.818 126.819 119.914 0.146 0.000 2.389 186 V HA 0.117 4.237 4.120 -0.000 0.000 0.264 186 V C 0.409 176.531 176.094 0.047 0.000 1.049 186 V CA -0.334 62.038 62.300 0.119 0.000 0.932 186 V CB 0.899 32.711 31.823 -0.017 0.000 1.011 186 V HN 0.719 nan 8.190 nan 0.000 0.475 187 E N 8.405 128.649 120.200 0.074 0.000 2.173 187 E HA 0.342 4.691 4.350 -0.000 0.000 0.249 187 E C -2.581 174.046 176.600 0.044 0.000 0.923 187 E CA -1.954 54.475 56.400 0.048 0.000 0.754 187 E CB 1.595 31.331 29.700 0.059 0.000 1.177 187 E HN 0.458 nan 8.360 nan 0.000 0.430 188 P HA 0.176 nan 4.420 nan 0.000 0.238 188 P C -0.904 176.405 177.300 0.015 0.000 1.758 188 P CA -0.327 62.778 63.100 0.008 0.000 1.142 188 P CB 0.357 32.039 31.700 -0.030 0.000 1.722 189 E N 3.880 124.096 120.200 0.026 0.000 2.259 189 E HA 0.247 4.597 4.350 -0.000 0.000 0.281 189 E C -0.686 175.925 176.600 0.019 0.000 1.037 189 E CA -0.580 55.838 56.400 0.030 0.000 0.854 189 E CB 0.437 30.159 29.700 0.036 0.000 1.051 189 E HN 0.360 nan 8.360 nan 0.000 0.409 190 I N 5.786 126.366 120.570 0.017 0.000 2.307 190 I HA 0.105 4.275 4.170 -0.000 0.000 0.289 190 I C -0.328 175.789 176.117 0.000 0.000 1.021 190 I CA -0.972 60.327 61.300 -0.002 0.000 1.224 190 I CB 0.679 38.671 38.000 -0.013 0.000 1.376 190 I HN 0.513 nan 8.210 nan 0.000 0.470 191 L N 10.170 131.393 121.223 -0.000 0.000 2.529 191 L HA 0.031 4.371 4.340 -0.000 0.000 0.287 191 L C -1.065 175.801 176.870 -0.007 0.000 1.241 191 L CA -0.732 54.111 54.840 0.005 0.000 0.857 191 L CB -0.198 41.873 42.059 0.020 0.000 1.113 191 L HN 0.443 nan 8.230 nan 0.000 0.504 192 P HA 0.025 nan 4.420 nan 0.000 0.255 192 P C -0.475 176.712 177.300 -0.188 0.000 1.248 192 P CA -0.205 62.774 63.100 -0.201 0.000 0.807 192 P CB 0.257 31.628 31.700 -0.549 0.000 1.150 193 D N 1.238 121.631 120.400 -0.012 0.000 2.488 193 D HA 0.360 5.000 4.640 -0.000 0.000 0.238 193 D C 1.431 177.838 176.300 0.177 0.000 1.138 193 D CA 1.517 55.581 54.000 0.107 0.000 0.873 193 D CB 0.097 40.967 40.800 0.116 0.000 1.183 193 D HN 0.260 nan 8.370 nan 0.000 0.458 194 G N 1.889 110.767 108.800 0.130 0.000 2.384 194 G HA2 0.002 3.962 3.960 -0.000 0.000 0.668 194 G HA3 0.002 3.962 3.960 -0.000 0.000 0.668 194 G C -0.508 174.395 174.900 0.004 0.000 1.280 194 G CA -0.114 45.067 45.100 0.136 0.000 0.992 194 G HN 0.516 nan 8.290 nan 0.000 0.512 195 D N -0.930 119.482 120.400 0.019 0.000 2.462 195 D HA 0.111 4.751 4.640 -0.000 0.000 0.221 195 D C 0.982 177.235 176.300 -0.078 0.000 1.173 195 D CA 0.277 54.245 54.000 -0.053 0.000 0.831 195 D CB -0.664 40.137 40.800 0.001 0.000 1.001 195 D HN 0.879 nan 8.370 nan 0.000 0.499 196 H N 0.311 119.387 119.070 0.010 0.000 2.836 196 H HA 0.274 4.830 4.556 0.000 0.000 0.368 196 H C -0.095 175.243 175.328 0.016 0.000 1.164 196 H CA -0.063 55.988 56.048 0.005 0.000 1.425 196 H CB 0.544 30.302 29.762 -0.006 0.000 1.414 196 H HN 0.085 nan 8.280 nan 0.000 0.614 197 D N 1.135 121.583 120.400 0.080 0.000 2.506 197 D HA 0.028 4.668 4.640 -0.000 0.000 0.272 197 D C 1.419 177.718 176.300 -0.003 0.000 1.214 197 D CA -0.852 53.182 54.000 0.056 0.000 1.067 197 D CB 0.742 41.633 40.800 0.151 0.000 1.117 197 D HN 0.419 nan 8.370 nan 0.000 0.578 198 L N -0.234 120.858 121.223 -0.219 0.000 2.046 198 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 198 L C 2.154 178.976 176.870 -0.080 0.000 1.077 198 L CA 1.966 56.603 54.840 -0.338 0.000 0.747 198 L CB -0.851 40.683 42.059 -0.874 0.000 0.896 198 L HN 0.633 nan 8.230 nan 0.000 0.432 199 K N -0.887 119.498 120.400 -0.025 0.000 2.103 199 K HA -0.265 4.054 4.320 -0.000 0.000 0.207 199 K C 2.365 179.010 176.600 0.076 0.000 1.048 199 K CA 1.442 57.746 56.287 0.029 0.000 0.930 199 K CB -0.122 32.383 32.500 0.008 0.000 0.716 199 K HN 0.145 nan 8.250 nan 0.000 0.444 200 R N 0.799 121.344 120.500 0.076 0.000 2.075 200 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 200 R C 2.315 178.685 176.300 0.117 0.000 1.126 200 R CA 1.744 57.900 56.100 0.092 0.000 0.963 200 R CB -1.255 29.102 30.300 0.095 0.000 0.858 200 R HN 0.427 nan 8.270 nan 0.000 0.435 201 C N 0.248 119.623 119.300 0.125 0.000 2.440 201 C HA -0.029 4.431 4.460 -0.000 0.000 0.278 201 C C 2.623 177.658 174.990 0.074 0.000 1.295 201 C CA 1.218 60.282 59.018 0.078 0.000 1.738 201 C CB -0.875 26.935 27.740 0.117 0.000 1.987 201 C HN 0.658 nan 8.230 nan 0.000 0.492 202 Q N -1.391 118.466 119.800 0.095 0.000 2.084 202 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 202 Q C 2.069 178.143 176.000 0.124 0.000 0.978 202 Q CA 2.090 57.957 55.803 0.106 0.000 0.844 202 Q CB -0.477 28.343 28.738 0.137 0.000 0.898 202 Q HN 0.860 nan 8.270 nan 0.000 0.426 203 Y N 0.371 120.686 120.300 0.025 0.000 2.070 203 Y HA -0.269 4.281 4.550 -0.000 0.000 0.280 203 Y C 2.057 177.962 175.900 0.009 0.000 1.148 203 Y CA 1.859 59.971 58.100 0.020 0.000 1.125 203 Y CB -0.440 38.027 38.460 0.011 0.000 0.975 203 Y HN -0.060 nan 8.280 nan 0.000 0.492 204 V N -0.532 119.434 119.914 0.088 0.000 2.343 204 V HA -0.335 3.785 4.120 -0.000 0.000 0.247 204 V C 2.257 178.315 176.094 -0.060 0.000 1.051 204 V CA 2.407 64.696 62.300 -0.019 0.000 1.036 204 V CB -1.208 30.618 31.823 0.005 0.000 0.654 204 V HN 0.493 nan 8.190 nan 0.000 0.451 205 T N -0.447 114.095 114.554 -0.021 0.000 2.746 205 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 205 T C 1.821 176.504 174.700 -0.028 0.000 1.039 205 T CA 1.686 63.780 62.100 -0.011 0.000 1.142 205 T CB -0.235 68.647 68.868 0.023 0.000 0.866 205 T HN 0.595 nan 8.240 nan 0.000 0.444 206 E N 0.526 120.696 120.200 -0.051 0.000 2.077 206 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 206 E C 2.391 178.929 176.600 -0.103 0.000 0.989 206 E CA 0.764 57.125 56.400 -0.064 0.000 0.800 206 E CB 0.052 29.706 29.700 -0.077 0.000 0.746 206 E HN 0.220 nan 8.360 nan 0.000 0.452 207 K N 0.433 120.718 120.400 -0.191 0.000 2.057 207 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 207 K C 2.225 178.774 176.600 -0.086 0.000 1.050 207 K CA 0.608 56.790 56.287 -0.175 0.000 0.935 207 K CB -0.586 31.759 32.500 -0.258 0.000 0.715 207 K HN 0.054 nan 8.250 nan 0.000 0.439 208 V N 2.085 121.957 119.914 -0.069 0.000 2.295 208 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 208 V C 2.461 178.536 176.094 -0.032 0.000 1.049 208 V CA 1.475 63.748 62.300 -0.044 0.000 1.024 208 V CB -0.473 31.329 31.823 -0.036 0.000 0.648 208 V HN 0.182 nan 8.190 nan 0.000 0.447 209 L N 0.016 121.235 121.223 -0.006 0.000 2.131 209 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 209 L C 2.702 179.641 176.870 0.115 0.000 1.092 209 L CA 1.429 56.300 54.840 0.052 0.000 0.759 209 L CB -0.816 41.300 42.059 0.096 0.000 0.903 209 L HN 0.380 nan 8.230 nan 0.000 0.435 210 A N 0.129 122.988 122.820 0.064 0.000 1.933 210 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 210 A C 2.535 180.150 177.584 0.052 0.000 1.175 210 A CA 1.656 53.737 52.037 0.073 0.000 0.628 210 A CB -0.532 18.480 19.000 0.020 0.000 0.814 210 A HN 0.395 nan 8.150 nan 0.000 0.444 211 A N -0.664 122.159 122.820 0.005 0.000 1.897 211 A HA 0.068 4.388 4.320 -0.000 0.000 0.215 211 A C 2.210 179.765 177.584 -0.049 0.000 1.181 211 A CA 1.555 53.583 52.037 -0.015 0.000 0.620 211 A CB -0.854 18.131 19.000 -0.026 0.000 0.821 211 A HN 0.338 nan 8.150 nan 0.000 0.443 212 V N -1.354 118.499 119.914 -0.102 0.000 2.287 212 V HA -0.286 3.833 4.120 -0.000 0.000 0.248 212 V C 2.369 178.257 176.094 -0.343 0.000 1.053 212 V CA 2.063 64.216 62.300 -0.246 0.000 1.027 212 V CB -0.962 30.646 31.823 -0.357 0.000 0.646 212 V HN 0.673 nan 8.190 nan 0.000 0.447 213 Y N 0.069 120.351 120.300 -0.029 0.000 2.373 213 Y HA -0.097 4.453 4.550 0.000 0.000 0.293 213 Y C 2.360 178.255 175.900 -0.008 0.000 1.129 213 Y CA 1.440 59.527 58.100 -0.022 0.000 1.226 213 Y CB -0.310 38.137 38.460 -0.021 0.000 1.000 213 Y HN 0.167 nan 8.280 nan 0.000 0.549 214 K N 0.865 121.316 120.400 0.086 0.000 2.057 214 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 214 K C 2.142 178.763 176.600 0.034 0.000 1.050 214 K CA 1.411 57.733 56.287 0.058 0.000 0.935 214 K CB -0.608 31.915 32.500 0.038 0.000 0.715 214 K HN 0.140 nan 8.250 nan 0.000 0.439 215 A N 0.848 123.675 122.820 0.011 0.000 1.902 215 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 215 A C 2.236 179.860 177.584 0.067 0.000 1.181 215 A CA 1.539 53.604 52.037 0.047 0.000 0.623 215 A CB -0.711 18.281 19.000 -0.014 0.000 0.818 215 A HN 0.317 nan 8.150 nan 0.000 0.443 216 L N -0.564 120.645 121.223 -0.023 0.000 2.079 216 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 216 L C 2.926 179.824 176.870 0.046 0.000 1.081 216 L CA 1.580 56.411 54.840 -0.014 0.000 0.752 216 L CB -0.528 41.496 42.059 -0.057 0.000 0.896 216 L HN 0.537 nan 8.230 nan 0.000 0.433 217 S N -0.153 115.579 115.700 0.054 0.000 2.355 217 S HA -0.196 4.273 4.470 -0.000 0.000 0.222 217 S C 1.607 176.174 174.600 -0.054 0.000 1.031 217 S CA 1.586 59.812 58.200 0.043 0.000 0.993 217 S CB -0.175 63.059 63.200 0.057 0.000 0.859 217 S HN 0.389 nan 8.310 nan 0.000 0.453 218 D N 0.496 120.850 120.400 -0.078 0.000 2.182 218 D HA -0.071 4.568 4.640 -0.000 0.000 0.201 218 D C 1.344 177.322 176.300 -0.538 0.000 0.986 218 D CA 1.090 54.950 54.000 -0.235 0.000 0.847 218 D CB -0.434 40.271 40.800 -0.158 0.000 0.942 218 D HN 0.605 nan 8.370 nan 0.000 0.467 219 H N -0.735 118.142 119.070 -0.322 0.000 2.524 219 H HA 0.084 4.640 4.556 -0.001 0.000 0.280 219 H C -0.130 175.064 175.328 -0.224 0.000 1.018 219 H CA 0.148 56.015 56.048 -0.302 0.000 1.165 219 H CB -0.049 29.626 29.762 -0.145 0.000 1.411 219 H HN 0.398 nan 8.280 nan 0.000 0.569 220 H N -0.584 118.538 119.070 0.086 0.000 2.791 220 H HA -0.127 4.428 4.556 -0.001 0.000 0.302 220 H C -0.095 175.288 175.328 0.092 0.000 1.198 220 H CA -0.079 56.013 56.048 0.073 0.000 1.145 220 H CB -1.505 28.289 29.762 0.054 0.000 1.385 220 H HN 0.214 nan 8.280 nan 0.000 0.409 221 I N 0.923 121.585 120.570 0.153 0.000 2.496 221 I HA -0.049 4.121 4.170 -0.000 0.000 0.285 221 I C 0.988 177.213 176.117 0.181 0.000 1.080 221 I CA -0.283 61.094 61.300 0.128 0.000 1.404 221 I CB -0.308 37.721 38.000 0.048 0.000 1.403 221 I HN 0.209 nan 8.210 nan 0.000 0.539 222 Y N 6.716 127.042 120.300 0.044 0.000 2.613 222 Y HA 0.198 4.748 4.550 -0.000 0.000 0.354 222 Y C 0.904 176.830 175.900 0.043 0.000 1.063 222 Y CA -0.183 57.943 58.100 0.044 0.000 1.384 222 Y CB 0.367 38.846 38.460 0.033 0.000 1.199 222 Y HN 0.508 nan 8.280 nan 0.000 0.517 223 L N 3.161 124.299 121.223 -0.142 0.000 2.079 223 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 223 L C 1.628 178.297 176.870 -0.335 0.000 1.081 223 L CA 1.583 56.331 54.840 -0.155 0.000 0.752 223 L CB -0.222 41.812 42.059 -0.041 0.000 0.896 223 L HN 0.513 nan 8.230 nan 0.000 0.433 224 E N 0.229 120.023 120.200 -0.677 0.000 2.265 224 E HA -0.112 4.237 4.350 -0.000 0.000 0.196 224 E C 1.703 178.017 176.600 -0.477 0.000 0.996 224 E CA 0.982 57.036 56.400 -0.576 0.000 0.832 224 E CB -0.222 29.117 29.700 -0.600 0.000 0.756 224 E HN 0.435 nan 8.360 nan 0.000 0.491 225 G N 0.526 108.979 108.800 -0.578 0.000 3.702 225 G HA2 0.146 4.106 3.960 -0.000 0.000 0.288 225 G HA3 0.146 4.106 3.960 -0.000 0.000 0.288 225 G C -0.038 174.834 174.900 -0.047 0.000 1.193 225 G CA 0.255 45.310 45.100 -0.074 0.000 0.952 225 G HN 0.219 nan 8.290 nan 0.000 0.544 226 T N -2.395 112.094 114.554 -0.110 0.000 2.865 226 T HA 0.769 5.119 4.350 -0.000 0.000 0.294 226 T C -0.913 173.728 174.700 -0.098 0.000 1.119 226 T CA -0.837 61.220 62.100 -0.071 0.000 1.007 226 T CB 2.271 71.110 68.868 -0.047 0.000 1.225 226 T HN -0.043 nan 8.240 nan 0.000 0.515 227 L N 0.748 121.922 121.223 -0.082 0.000 2.393 227 L HA 0.717 5.057 4.340 -0.000 0.000 0.260 227 L C -1.422 175.393 176.870 -0.093 0.000 1.002 227 L CA -1.327 53.439 54.840 -0.124 0.000 0.818 227 L CB 2.271 44.230 42.059 -0.167 0.000 1.369 227 L HN 0.646 nan 8.230 nan 0.000 0.412 228 L N 2.396 123.532 121.223 -0.145 0.000 2.322 228 L HA 0.465 4.805 4.340 -0.000 0.000 0.281 228 L C -0.496 176.260 176.870 -0.190 0.000 1.014 228 L CA -0.093 54.665 54.840 -0.136 0.000 0.815 228 L CB 1.314 43.289 42.059 -0.140 0.000 1.247 228 L HN 0.545 nan 8.230 nan 0.000 0.421 229 K N 7.135 127.466 120.400 -0.116 0.000 2.562 229 K HA 0.534 4.853 4.320 -0.000 0.000 0.206 229 K C -2.794 173.778 176.600 -0.047 0.000 1.033 229 K CA -1.507 54.723 56.287 -0.096 0.000 1.029 229 K CB 0.968 33.459 32.500 -0.016 0.000 1.393 229 K HN 0.428 nan 8.250 nan 0.000 0.539 230 P HA 0.199 nan 4.420 nan 0.000 0.288 230 P C -1.203 176.199 177.300 0.169 0.000 1.297 230 P CA -0.748 62.367 63.100 0.026 0.000 0.864 230 P CB 1.030 32.725 31.700 -0.008 0.000 1.237 231 N N 0.761 119.555 118.700 0.158 0.000 2.503 231 N HA 0.154 4.894 4.740 -0.000 0.000 0.267 231 N C 0.253 175.906 175.510 0.237 0.000 1.214 231 N CA -0.232 52.925 53.050 0.178 0.000 0.959 231 N CB 0.395 38.936 38.487 0.090 0.000 1.142 231 N HN 0.391 nan 8.380 nan 0.000 0.455 232 M N 0.373 120.067 119.600 0.157 0.000 2.163 232 M HA 0.136 4.616 4.480 -0.000 0.000 0.305 232 M C -0.048 176.261 176.300 0.016 0.000 1.166 232 M CA -0.636 54.659 55.300 -0.009 0.000 1.132 232 M CB 0.807 33.278 32.600 -0.216 0.000 1.413 232 M HN 0.210 nan 8.290 nan 0.000 0.478 233 V N 1.485 121.393 119.914 -0.010 0.000 2.368 233 V HA 0.347 4.466 4.120 -0.000 0.000 0.266 233 V C 0.252 176.321 176.094 -0.042 0.000 1.045 233 V CA -0.226 62.075 62.300 0.001 0.000 0.899 233 V CB 0.310 32.146 31.823 0.022 0.000 1.006 233 V HN 0.997 nan 8.190 nan 0.000 0.470 234 T N 4.147 118.674 114.554 -0.045 0.000 2.883 234 T HA 0.674 5.024 4.350 -0.000 0.000 0.296 234 T C -3.032 171.595 174.700 -0.121 0.000 1.117 234 T CA -2.127 59.915 62.100 -0.097 0.000 1.006 234 T CB 2.657 71.486 68.868 -0.065 0.000 1.191 234 T HN 0.370 nan 8.240 nan 0.000 0.508 235 P HA 0.331 nan 4.420 nan 0.000 0.274 235 P C 0.595 177.726 177.300 -0.282 0.000 1.246 235 P CA -0.053 62.914 63.100 -0.223 0.000 0.795 235 P CB 0.169 31.790 31.700 -0.131 0.000 1.006 236 G N 0.042 108.451 108.800 -0.652 0.000 2.636 236 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.246 236 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.246 236 G C 0.970 175.715 174.900 -0.259 0.000 1.216 236 G CA -0.092 44.542 45.100 -0.777 0.000 0.854 236 G HN 0.566 nan 8.290 nan 0.000 0.572 237 H N 1.197 120.194 119.070 -0.120 0.000 2.353 237 H HA -0.087 4.469 4.556 -0.000 0.000 0.300 237 H C 2.611 177.908 175.328 -0.052 0.000 1.090 237 H CA 1.592 57.607 56.048 -0.054 0.000 1.327 237 H CB -0.239 29.512 29.762 -0.018 0.000 1.383 237 H HN 0.478 nan 8.280 nan 0.000 0.508 238 A N 0.158 123.019 122.820 0.068 0.000 2.278 238 A HA 0.080 4.399 4.320 -0.000 0.000 0.212 238 A C 0.952 178.533 177.584 -0.005 0.000 1.213 238 A CA -0.210 51.844 52.037 0.028 0.000 0.840 238 A CB -0.652 18.366 19.000 0.030 0.000 0.866 238 A HN 0.381 nan 8.150 nan 0.000 0.489 239 C N 1.705 120.986 119.300 -0.032 0.000 2.648 239 C HA 0.314 4.774 4.460 -0.000 0.000 0.415 239 C C 2.305 177.302 174.990 0.011 0.000 1.366 239 C CA 0.615 59.621 59.018 -0.020 0.000 1.756 239 C CB -0.610 27.115 27.740 -0.025 0.000 2.549 239 C HN 0.699 nan 8.230 nan 0.000 0.597 240 T N 2.158 116.713 114.554 0.003 0.000 2.857 240 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 240 T C 0.856 175.538 174.700 -0.030 0.000 1.048 240 T CA 0.766 62.860 62.100 -0.011 0.000 1.139 240 T CB -0.270 68.588 68.868 -0.017 0.000 0.874 240 T HN 0.871 nan 8.240 nan 0.000 0.455 241 Q N 1.787 121.565 119.800 -0.036 0.000 2.330 241 Q HA 0.167 4.507 4.340 -0.000 0.000 0.279 241 Q C -0.337 175.549 176.000 -0.191 0.000 1.024 241 Q CA -0.095 55.620 55.803 -0.146 0.000 0.900 241 Q CB 0.513 29.137 28.738 -0.191 0.000 1.221 241 Q HN 0.397 nan 8.270 nan 0.000 0.396 242 K N 3.004 123.223 120.400 -0.302 0.000 2.138 242 K HA 0.331 4.650 4.320 -0.000 0.000 0.263 242 K C -1.597 174.738 176.600 -0.442 0.000 0.965 242 K CA -0.406 55.749 56.287 -0.220 0.000 0.868 242 K CB 0.750 33.173 32.500 -0.128 0.000 1.083 242 K HN 0.542 nan 8.250 nan 0.000 0.443 243 Y N 0.017 120.281 120.300 -0.060 0.000 2.602 243 Y HA 0.259 4.809 4.550 0.000 0.000 0.342 243 Y C 0.311 176.143 175.900 -0.113 0.000 1.029 243 Y CA -0.852 57.214 58.100 -0.057 0.000 1.080 243 Y CB 2.104 40.547 38.460 -0.028 0.000 1.284 243 Y HN 0.688 nan 8.280 nan 0.000 0.485 244 S N -1.571 114.169 115.700 0.066 0.000 2.693 244 S HA 0.259 4.729 4.470 -0.000 0.000 0.276 244 S C 0.169 174.719 174.600 -0.084 0.000 1.192 244 S CA -0.495 57.657 58.200 -0.080 0.000 0.994 244 S CB 0.735 63.932 63.200 -0.004 0.000 1.012 244 S HN 0.799 nan 8.310 nan 0.000 0.550 245 H N 0.143 119.251 119.070 0.064 0.000 2.457 245 H HA 0.037 4.592 4.556 -0.000 0.000 0.294 245 H C 1.581 176.928 175.328 0.031 0.000 1.064 245 H CA 1.613 57.686 56.048 0.041 0.000 1.330 245 H CB -0.036 29.746 29.762 0.033 0.000 1.395 245 H HN 0.618 nan 8.280 nan 0.000 0.541 246 E N 0.763 121.045 120.200 0.137 0.000 2.150 246 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 246 E C 1.830 178.468 176.600 0.062 0.000 0.985 246 E CA 0.978 57.428 56.400 0.083 0.000 0.814 246 E CB 0.035 29.779 29.700 0.073 0.000 0.752 246 E HN 0.598 nan 8.360 nan 0.000 0.466 247 E N -0.015 120.257 120.200 0.118 0.000 2.107 247 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 247 E C 2.067 178.741 176.600 0.123 0.000 0.982 247 E CA 0.613 57.139 56.400 0.210 0.000 0.809 247 E CB -0.063 29.829 29.700 0.319 0.000 0.756 247 E HN 0.265 nan 8.360 nan 0.000 0.459 248 I N 1.314 121.921 120.570 0.063 0.000 2.252 248 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 248 I C 2.562 178.659 176.117 -0.032 0.000 1.102 248 I CA 0.802 62.102 61.300 0.000 0.000 1.385 248 I CB -0.257 37.745 38.000 0.005 0.000 1.064 248 I HN 0.071 nan 8.210 nan 0.000 0.414 249 A N 0.452 123.258 122.820 -0.023 0.000 1.877 249 A HA -0.267 4.053 4.320 -0.000 0.000 0.216 249 A C 2.274 179.798 177.584 -0.100 0.000 1.186 249 A CA 1.896 53.902 52.037 -0.051 0.000 0.620 249 A CB -0.593 18.398 19.000 -0.015 0.000 0.822 249 A HN 0.366 nan 8.150 nan 0.000 0.443 250 M N 0.358 119.846 119.600 -0.186 0.000 2.117 250 M HA -0.034 4.446 4.480 -0.000 0.000 0.262 250 M C 2.132 178.150 176.300 -0.471 0.000 1.065 250 M CA 1.813 56.858 55.300 -0.424 0.000 1.114 250 M CB -0.710 31.427 32.600 -0.771 0.000 1.361 250 M HN 0.367 nan 8.290 nan 0.000 0.408 251 A N -1.348 121.292 122.820 -0.300 0.000 1.902 251 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 251 A C 2.196 179.783 177.584 0.005 0.000 1.181 251 A CA 2.241 54.276 52.037 -0.003 0.000 0.623 251 A CB -1.341 17.758 19.000 0.165 0.000 0.818 251 A HN 0.573 nan 8.150 nan 0.000 0.443 252 T N -0.329 114.212 114.554 -0.021 0.000 2.701 252 T HA -0.105 4.245 4.350 -0.000 0.000 0.263 252 T C 1.902 176.644 174.700 0.069 0.000 1.040 252 T CA 1.652 63.764 62.100 0.020 0.000 1.147 252 T CB -0.468 68.369 68.868 -0.052 0.000 0.865 252 T HN 0.147 nan 8.240 nan 0.000 0.426 253 V N 1.648 121.593 119.914 0.052 0.000 2.407 253 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 253 V C 2.766 178.926 176.094 0.110 0.000 1.055 253 V CA 1.918 64.290 62.300 0.119 0.000 1.049 253 V CB -1.201 30.675 31.823 0.088 0.000 0.662 253 V HN 0.535 nan 8.190 nan 0.000 0.455 254 T N 0.439 115.011 114.554 0.029 0.000 2.708 254 T HA -0.148 4.201 4.350 -0.000 0.000 0.266 254 T C 2.125 176.878 174.700 0.088 0.000 1.037 254 T CA 1.654 63.782 62.100 0.047 0.000 1.146 254 T CB -0.449 68.428 68.868 0.016 0.000 0.865 254 T HN 0.574 nan 8.240 nan 0.000 0.435 255 A N 1.399 124.268 122.820 0.081 0.000 1.883 255 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 255 A C 2.316 179.940 177.584 0.067 0.000 1.186 255 A CA 1.453 53.535 52.037 0.074 0.000 0.624 255 A CB -0.974 18.066 19.000 0.067 0.000 0.822 255 A HN 0.489 nan 8.150 nan 0.000 0.444 256 L N -1.456 119.806 121.223 0.065 0.000 2.046 256 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 256 L C 2.819 179.791 176.870 0.169 0.000 1.077 256 L CA 1.510 56.342 54.840 -0.012 0.000 0.747 256 L CB -0.472 41.475 42.059 -0.187 0.000 0.896 256 L HN 0.333 nan 8.230 nan 0.000 0.432 257 R N -0.107 120.581 120.500 0.313 0.000 2.152 257 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 257 R C 2.181 178.586 176.300 0.175 0.000 1.117 257 R CA 0.975 57.271 56.100 0.327 0.000 0.981 257 R CB -0.092 30.326 30.300 0.197 0.000 0.870 257 R HN 0.332 nan 8.270 nan 0.000 0.451 258 R N -0.803 119.769 120.500 0.120 0.000 2.297 258 R HA 0.016 4.356 4.340 -0.000 0.000 0.197 258 R C 1.333 177.666 176.300 0.056 0.000 0.943 258 R CA 1.383 57.529 56.100 0.078 0.000 1.038 258 R CB 0.493 30.834 30.300 0.068 0.000 0.957 258 R HN 0.300 nan 8.270 nan 0.000 0.484 259 T N -4.822 109.763 114.554 0.051 0.000 3.051 259 T HA 0.167 4.517 4.350 -0.000 0.000 0.254 259 T C 0.413 175.054 174.700 -0.098 0.000 0.916 259 T CA -0.292 61.819 62.100 0.019 0.000 0.894 259 T CB 0.354 69.252 68.868 0.051 0.000 1.251 259 T HN -0.175 nan 8.240 nan 0.000 0.517 260 V N 4.358 124.189 119.914 -0.138 0.000 2.368 260 V HA 0.427 4.547 4.120 -0.000 0.000 0.266 260 V C -2.524 173.505 176.094 -0.108 0.000 1.045 260 V CA -2.061 59.986 62.300 -0.423 0.000 0.899 260 V CB 0.707 32.188 31.823 -0.570 0.000 1.006 260 V HN 0.231 nan 8.190 nan 0.000 0.470 261 P HA 0.144 nan 4.420 nan 0.000 0.267 261 P C -2.086 175.299 177.300 0.142 0.000 1.200 261 P CA -1.089 61.961 63.100 -0.083 0.000 0.772 261 P CB 0.169 31.767 31.700 -0.170 0.000 0.855 262 P HA -0.140 nan 4.420 nan 0.000 0.225 262 P C 1.030 178.349 177.300 0.033 0.000 1.148 262 P CA 1.256 64.332 63.100 -0.041 0.000 0.779 262 P CB -0.240 31.364 31.700 -0.160 0.000 0.780 263 A N -0.656 122.175 122.820 0.018 0.000 2.015 263 A HA -0.053 4.266 4.320 -0.000 0.000 0.219 263 A C 1.080 178.654 177.584 -0.017 0.000 1.163 263 A CA 0.628 52.656 52.037 -0.015 0.000 0.646 263 A CB -1.228 17.746 19.000 -0.042 0.000 0.806 263 A HN 0.034 nan 8.150 nan 0.000 0.448 264 V N 1.603 121.541 119.914 0.038 0.000 2.458 264 V HA -0.028 4.092 4.120 -0.000 0.000 0.287 264 V C 1.649 177.760 176.094 0.027 0.000 1.009 264 V CA 0.931 63.231 62.300 -0.001 0.000 1.091 264 V CB 0.309 32.088 31.823 -0.075 0.000 0.960 264 V HN 0.563 nan 8.190 nan 0.000 0.476 265 T N 3.741 118.225 114.554 -0.117 0.000 2.759 265 T HA 0.062 4.411 4.350 -0.000 0.000 0.269 265 T C 0.782 175.380 174.700 -0.169 0.000 1.042 265 T CA 1.480 63.437 62.100 -0.238 0.000 1.140 265 T CB -0.040 68.557 68.868 -0.452 0.000 0.864 265 T HN 0.991 nan 8.240 nan 0.000 0.455 266 G N -0.611 108.097 108.800 -0.153 0.000 2.632 266 G HA2 0.496 4.456 3.960 -0.000 0.000 0.292 266 G HA3 0.496 4.456 3.960 -0.000 0.000 0.292 266 G C -2.036 172.707 174.900 -0.260 0.000 1.465 266 G CA -0.709 44.297 45.100 -0.156 0.000 0.824 266 G HN 0.070 nan 8.290 nan 0.000 0.509 267 V N 1.179 120.896 119.914 -0.327 0.000 2.409 267 V HA 0.680 4.800 4.120 -0.000 0.000 0.291 267 V C 0.160 175.933 176.094 -0.536 0.000 1.020 267 V CA -0.386 61.602 62.300 -0.520 0.000 0.848 267 V CB 1.551 32.927 31.823 -0.745 0.000 0.990 267 V HN 1.097 nan 8.190 nan 0.000 0.430 268 T N 1.898 116.168 114.554 -0.472 0.000 2.893 268 T HA 0.604 4.954 4.350 -0.000 0.000 0.324 268 T C -0.540 174.002 174.700 -0.263 0.000 1.082 268 T CA -0.408 61.484 62.100 -0.346 0.000 0.983 268 T CB -0.067 68.643 68.868 -0.264 0.000 1.005 268 T HN 0.125 nan 8.240 nan 0.000 0.475 269 F N 3.346 123.292 119.950 -0.005 0.000 2.518 269 F HA 0.391 4.919 4.527 0.000 0.000 0.359 269 F C 0.810 176.756 175.800 0.243 0.000 1.118 269 F CA -1.218 56.848 58.000 0.110 0.000 1.287 269 F CB 0.315 39.422 39.000 0.177 0.000 1.132 269 F HN 0.580 nan 8.300 nan 0.000 0.587 270 L N 0.305 121.782 121.223 0.423 0.000 2.379 270 L HA 0.523 4.863 4.340 -0.000 0.000 0.269 270 L C 0.883 177.960 176.870 0.344 0.000 1.084 270 L CA -0.248 54.808 54.840 0.360 0.000 0.802 270 L CB 0.936 43.117 42.059 0.203 0.000 1.175 270 L HN 0.603 nan 8.230 nan 0.000 0.448 271 S N -0.333 115.470 115.700 0.171 0.000 2.470 271 S HA 0.159 4.629 4.470 -0.000 0.000 0.225 271 S C 1.487 176.068 174.600 -0.032 0.000 1.006 271 S CA 0.141 58.255 58.200 -0.145 0.000 0.934 271 S CB -0.838 62.065 63.200 -0.495 0.000 0.778 271 S HN 1.628 nan 8.310 nan 0.000 0.517 272 G N 1.314 110.138 108.800 0.040 0.000 2.361 272 G HA2 0.033 3.992 3.960 -0.000 0.000 0.294 272 G HA3 0.033 3.992 3.960 -0.000 0.000 0.294 272 G C 1.047 175.995 174.900 0.080 0.000 1.004 272 G CA 0.575 45.710 45.100 0.058 0.000 0.870 272 G HN 1.836 nan 8.290 nan 0.000 0.510 273 G N -2.259 106.568 108.800 0.046 0.000 2.195 273 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.224 273 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.224 273 G C 0.383 175.303 174.900 0.034 0.000 0.990 273 G CA 0.680 45.817 45.100 0.062 0.000 0.639 273 G HN 1.050 nan 8.290 nan 0.000 0.514 274 Q N 1.270 121.074 119.800 0.007 0.000 2.421 274 Q HA 0.486 4.826 4.340 -0.000 0.000 0.255 274 Q C 1.183 177.147 176.000 -0.060 0.000 1.013 274 Q CA 0.421 56.214 55.803 -0.016 0.000 0.895 274 Q CB 0.823 29.527 28.738 -0.057 0.000 1.271 274 Q HN 0.707 nan 8.270 nan 0.000 0.460 275 S N 0.617 116.292 115.700 -0.041 0.000 2.596 275 S HA 0.004 4.474 4.470 -0.000 0.000 0.260 275 S C 0.704 175.255 174.600 -0.081 0.000 1.336 275 S CA -0.435 57.738 58.200 -0.045 0.000 0.993 275 S CB 0.783 63.972 63.200 -0.018 0.000 0.923 275 S HN 0.669 nan 8.310 nan 0.000 0.567 276 E N 0.539 120.698 120.200 -0.069 0.000 2.058 276 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 276 E C 1.907 178.453 176.600 -0.091 0.000 0.997 276 E CA 1.629 57.974 56.400 -0.091 0.000 0.801 276 E CB -0.196 29.478 29.700 -0.043 0.000 0.746 276 E HN 0.850 nan 8.360 nan 0.000 0.450 277 E N 1.035 121.212 120.200 -0.039 0.000 2.106 277 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 277 E C 1.860 178.448 176.600 -0.020 0.000 0.984 277 E CA 1.268 57.663 56.400 -0.008 0.000 0.806 277 E CB 0.011 29.730 29.700 0.033 0.000 0.750 277 E HN 0.097 nan 8.360 nan 0.000 0.458 278 E N 0.095 120.284 120.200 -0.019 0.000 2.077 278 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 278 E C 1.813 178.386 176.600 -0.045 0.000 0.989 278 E CA 1.578 57.981 56.400 0.004 0.000 0.800 278 E CB -0.551 29.168 29.700 0.031 0.000 0.746 278 E HN 0.298 nan 8.360 nan 0.000 0.452 279 A N -0.282 122.466 122.820 -0.120 0.000 1.969 279 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 279 A C 2.411 179.956 177.584 -0.065 0.000 1.169 279 A CA 1.782 53.703 52.037 -0.194 0.000 0.635 279 A CB -0.558 18.104 19.000 -0.564 0.000 0.810 279 A HN 0.282 nan 8.150 nan 0.000 0.445 280 S N -0.331 115.307 115.700 -0.104 0.000 2.371 280 S HA -0.012 4.458 4.470 -0.000 0.000 0.224 280 S C 1.806 176.337 174.600 -0.115 0.000 1.029 280 S CA 1.170 59.262 58.200 -0.180 0.000 0.978 280 S CB -0.396 62.541 63.200 -0.438 0.000 0.833 280 S HN 0.544 nan 8.310 nan 0.000 0.466 281 I N 2.259 122.794 120.570 -0.058 0.000 2.179 281 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 281 I C 2.057 178.104 176.117 -0.116 0.000 1.088 281 I CA 0.911 62.157 61.300 -0.089 0.000 1.357 281 I CB -0.427 37.370 38.000 -0.338 0.000 1.051 281 I HN 0.236 nan 8.210 nan 0.000 0.409 282 N N 0.760 119.415 118.700 -0.075 0.000 2.166 282 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 282 N C 1.814 177.295 175.510 -0.048 0.000 1.019 282 N CA 1.096 54.134 53.050 -0.020 0.000 0.856 282 N CB -0.414 38.068 38.487 -0.007 0.000 0.993 282 N HN 0.209 nan 8.380 nan 0.000 0.426 283 L N 1.586 122.796 121.223 -0.022 0.000 2.083 283 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 283 L C 1.787 178.679 176.870 0.036 0.000 1.083 283 L CA 1.617 56.465 54.840 0.014 0.000 0.752 283 L CB -1.018 41.112 42.059 0.118 0.000 0.899 283 L HN 0.083 nan 8.230 nan 0.000 0.433 284 N N -0.373 118.348 118.700 0.035 0.000 2.142 284 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 284 N C 1.826 177.369 175.510 0.054 0.000 1.023 284 N CA 1.529 54.622 53.050 0.071 0.000 0.852 284 N CB -0.225 38.344 38.487 0.137 0.000 0.998 284 N HN 0.450 nan 8.380 nan 0.000 0.424 285 A N 0.410 123.249 122.820 0.032 0.000 1.933 285 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 285 A C 2.285 179.886 177.584 0.029 0.000 1.175 285 A CA 1.008 53.067 52.037 0.037 0.000 0.628 285 A CB -0.755 18.280 19.000 0.059 0.000 0.814 285 A HN 0.407 nan 8.150 nan 0.000 0.444 286 I N 0.030 120.607 120.570 0.011 0.000 2.179 286 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 286 I C 2.028 178.189 176.117 0.073 0.000 1.088 286 I CA 1.238 62.550 61.300 0.019 0.000 1.357 286 I CB -0.345 37.633 38.000 -0.037 0.000 1.051 286 I HN 0.363 nan 8.210 nan 0.000 0.409 287 N N 0.743 119.494 118.700 0.085 0.000 2.459 287 N HA -0.110 4.630 4.740 -0.000 0.000 0.181 287 N C 1.404 176.952 175.510 0.065 0.000 1.046 287 N CA 0.903 54.008 53.050 0.092 0.000 0.904 287 N CB 0.089 38.635 38.487 0.097 0.000 0.964 287 N HN 0.449 nan 8.380 nan 0.000 0.444 288 K N 0.010 120.441 120.400 0.052 0.000 2.379 288 K HA 0.103 4.423 4.320 -0.000 0.000 0.194 288 K C 0.551 177.169 176.600 0.029 0.000 1.031 288 K CA -0.225 56.086 56.287 0.040 0.000 1.037 288 K CB 0.397 32.920 32.500 0.039 0.000 0.824 288 K HN 0.015 nan 8.250 nan 0.000 0.516 289 C N 4.186 123.503 119.300 0.027 0.000 2.592 289 C HA 0.038 4.498 4.460 -0.000 0.000 0.408 289 C C -0.612 174.383 174.990 0.008 0.000 1.436 289 C CA -1.695 57.328 59.018 0.008 0.000 1.595 289 C CB 0.354 28.095 27.740 0.001 0.000 2.487 289 C HN 0.387 nan 8.230 nan 0.000 0.610 290 P HA -0.107 nan 4.420 nan 0.000 0.220 290 P C 0.589 177.884 177.300 -0.010 0.000 1.144 290 P CA 1.111 64.210 63.100 -0.001 0.000 0.800 290 P CB -0.112 31.589 31.700 0.003 0.000 0.772 291 L N 0.022 121.235 121.223 -0.017 0.000 2.482 291 L HA 0.078 4.418 4.340 -0.000 0.000 0.273 291 L C 1.247 178.100 176.870 -0.029 0.000 1.228 291 L CA -0.490 54.337 54.840 -0.022 0.000 0.827 291 L CB -0.853 41.194 42.059 -0.020 0.000 1.099 291 L HN -0.004 nan 8.230 nan 0.000 0.494 292 L N 2.502 123.692 121.223 -0.055 0.000 2.410 292 L HA 0.101 4.441 4.340 -0.000 0.000 0.273 292 L C -0.004 176.762 176.870 -0.174 0.000 1.144 292 L CA 0.001 54.779 54.840 -0.103 0.000 0.863 292 L CB 0.130 42.119 42.059 -0.116 0.000 1.140 292 L HN 0.577 nan 8.230 nan 0.000 0.463 293 K N 6.606 126.879 120.400 -0.211 0.000 2.521 293 K HA 0.307 4.627 4.320 -0.000 0.000 0.248 293 K C -1.862 174.403 176.600 -0.559 0.000 0.978 293 K CA -1.281 54.789 56.287 -0.362 0.000 0.947 293 K CB 1.276 33.790 32.500 0.022 0.000 1.165 293 K HN 0.397 nan 8.250 nan 0.000 0.445 294 P HA -0.058 nan 4.420 nan 0.000 0.247 294 P C -0.953 175.914 177.300 -0.720 0.000 1.225 294 P CA 0.244 62.815 63.100 -0.882 0.000 0.768 294 P CB 0.139 31.293 31.700 -0.910 0.000 1.020 295 W N -0.956 120.307 121.300 -0.062 0.000 3.083 295 W HA 0.657 5.317 4.660 -0.000 0.000 0.333 295 W C -0.705 175.767 176.519 -0.079 0.000 1.217 295 W CA -1.709 55.582 57.345 -0.089 0.000 1.170 295 W CB 0.945 30.332 29.460 -0.120 0.000 1.437 295 W HN -0.232 nan 8.180 nan 0.000 0.557 296 A N 2.119 125.044 122.820 0.175 0.000 2.511 296 A HA 0.495 4.815 4.320 -0.000 0.000 0.242 296 A C -0.589 177.040 177.584 0.075 0.000 1.069 296 A CA 0.063 52.146 52.037 0.077 0.000 0.763 296 A CB 0.196 19.181 19.000 -0.025 0.000 1.001 296 A HN 0.621 nan 8.150 nan 0.000 0.498 297 L N 3.299 124.585 121.223 0.105 0.000 2.366 297 L HA 0.410 4.750 4.340 -0.000 0.000 0.266 297 L C 0.464 177.421 176.870 0.144 0.000 1.010 297 L CA -0.136 54.788 54.840 0.141 0.000 0.879 297 L CB 1.184 43.426 42.059 0.307 0.000 1.228 297 L HN 0.898 nan 8.230 nan 0.000 0.439 298 T N 1.414 115.981 114.554 0.023 0.000 2.633 298 T HA 0.678 5.028 4.350 -0.000 0.000 0.262 298 T C -1.004 173.702 174.700 0.010 0.000 0.920 298 T CA -0.364 61.743 62.100 0.012 0.000 1.062 298 T CB 1.116 69.856 68.868 -0.213 0.000 1.390 298 T HN 0.199 nan 8.240 nan 0.000 0.549 299 F N -0.026 119.769 119.950 -0.258 0.000 2.523 299 F HA 0.841 5.368 4.527 0.000 0.000 0.329 299 F C 0.100 175.668 175.800 -0.388 0.000 1.061 299 F CA -1.175 56.489 58.000 -0.560 0.000 0.967 299 F CB 1.668 39.917 39.000 -1.250 0.000 1.218 299 F HN 0.356 nan 8.300 nan 0.000 0.480 300 S N 1.818 117.418 115.700 -0.167 0.000 2.605 300 S HA 0.379 4.848 4.470 -0.000 0.000 0.142 300 S C -1.776 172.982 174.600 0.264 0.000 1.452 300 S CA -0.407 57.795 58.200 0.004 0.000 1.240 300 S CB -0.676 62.519 63.200 -0.007 0.000 1.538 300 S HN 0.506 nan 8.310 nan 0.000 0.394 301 Y N 0.697 121.172 120.300 0.292 0.000 2.310 301 Y HA 0.642 5.192 4.550 -0.000 0.000 0.326 301 Y C 1.315 177.306 175.900 0.152 0.000 1.151 301 Y CA -0.488 57.734 58.100 0.204 0.000 1.195 301 Y CB 1.132 39.697 38.460 0.174 0.000 1.210 301 Y HN 0.445 nan 8.280 nan 0.000 0.483 302 G N 2.085 111.048 108.800 0.271 0.000 2.687 302 G HA2 0.020 3.980 3.960 -0.000 0.000 0.222 302 G HA3 0.020 3.980 3.960 -0.000 0.000 0.222 302 G C 1.381 176.358 174.900 0.129 0.000 1.445 302 G CA -0.187 45.010 45.100 0.163 0.000 0.836 302 G HN 0.533 nan 8.290 nan 0.000 0.598 303 R N 0.713 121.260 120.500 0.079 0.000 2.081 303 R HA 0.043 4.383 4.340 -0.000 0.000 0.235 303 R C 2.768 179.081 176.300 0.022 0.000 1.131 303 R CA 1.221 57.348 56.100 0.045 0.000 0.960 303 R CB -0.352 29.956 30.300 0.014 0.000 0.856 303 R HN 0.333 nan 8.270 nan 0.000 0.436 304 A N 0.348 123.141 122.820 -0.046 0.000 2.178 304 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 304 A C 1.811 179.411 177.584 0.026 0.000 1.157 304 A CA 1.056 53.014 52.037 -0.133 0.000 0.689 304 A CB -0.135 18.513 19.000 -0.587 0.000 0.787 304 A HN 0.230 nan 8.150 nan 0.000 0.465 305 L N -2.426 118.883 121.223 0.144 0.000 2.701 305 L HA 0.104 4.444 4.340 -0.000 0.000 0.238 305 L C 2.089 179.107 176.870 0.247 0.000 1.106 305 L CA 0.310 55.281 54.840 0.219 0.000 0.898 305 L CB 0.215 42.473 42.059 0.332 0.000 1.188 305 L HN 0.382 nan 8.230 nan 0.000 0.508 306 Q N -0.801 119.101 119.800 0.171 0.000 2.353 306 Q HA 0.214 4.554 4.340 -0.000 0.000 0.240 306 Q C 2.219 178.314 176.000 0.159 0.000 0.868 306 Q CA 0.568 56.475 55.803 0.174 0.000 0.944 306 Q CB 0.507 29.355 28.738 0.185 0.000 1.104 306 Q HN 0.376 nan 8.270 nan 0.000 0.531 307 A N 1.391 124.275 122.820 0.106 0.000 1.870 307 A HA -0.300 4.020 4.320 -0.000 0.000 0.219 307 A C 2.221 179.859 177.584 0.089 0.000 1.224 307 A CA 2.440 54.523 52.037 0.076 0.000 0.650 307 A CB -0.892 18.132 19.000 0.040 0.000 0.836 307 A HN 0.277 nan 8.150 nan 0.000 0.454 308 S N -0.606 115.148 115.700 0.091 0.000 2.402 308 S HA 0.092 4.561 4.470 -0.000 0.000 0.229 308 S C 2.259 176.940 174.600 0.135 0.000 1.021 308 S CA 1.049 59.306 58.200 0.094 0.000 0.974 308 S CB -0.449 62.797 63.200 0.077 0.000 0.800 308 S HN 0.840 nan 8.310 nan 0.000 0.484 309 A N 1.487 124.410 122.820 0.172 0.000 1.877 309 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 309 A C 2.104 179.859 177.584 0.285 0.000 1.186 309 A CA 1.278 53.445 52.037 0.217 0.000 0.620 309 A CB -0.763 18.368 19.000 0.217 0.000 0.822 309 A HN 0.413 nan 8.150 nan 0.000 0.443 310 L N 0.013 121.400 121.223 0.273 0.000 2.042 310 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 310 L C 2.363 179.361 176.870 0.213 0.000 1.076 310 L CA 2.661 57.649 54.840 0.247 0.000 0.749 310 L CB -0.461 41.650 42.059 0.087 0.000 0.893 310 L HN 0.481 nan 8.230 nan 0.000 0.432 311 K N -0.897 119.585 120.400 0.137 0.000 2.026 311 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 311 K C 1.989 178.650 176.600 0.102 0.000 1.048 311 K CA 1.326 57.663 56.287 0.084 0.000 0.929 311 K CB -0.257 32.278 32.500 0.059 0.000 0.713 311 K HN 0.425 nan 8.250 nan 0.000 0.439 312 A N 0.521 123.429 122.820 0.147 0.000 1.933 312 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 312 A C 1.855 179.569 177.584 0.216 0.000 1.175 312 A CA 1.362 53.490 52.037 0.152 0.000 0.628 312 A CB -0.910 18.183 19.000 0.155 0.000 0.814 312 A HN 0.722 nan 8.150 nan 0.000 0.444 313 W N 0.206 121.555 121.300 0.082 0.000 2.380 313 W HA 0.118 4.778 4.660 -0.000 0.000 0.317 313 W C 1.638 178.196 176.519 0.064 0.000 1.196 313 W CA 2.077 59.487 57.345 0.109 0.000 1.307 313 W CB -0.758 28.800 29.460 0.164 0.000 1.157 313 W HN 0.735 nan 8.180 nan 0.000 0.483 314 G N -0.264 108.426 108.800 -0.183 0.000 2.187 314 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.261 314 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.261 314 G C 1.295 175.703 174.900 -0.820 0.000 1.000 314 G CA 1.224 46.084 45.100 -0.401 0.000 0.718 314 G HN 1.622 nan 8.290 nan 0.000 0.519 315 G N -1.463 106.197 108.800 -1.901 0.000 2.184 315 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.264 315 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.264 315 G C 0.281 174.624 174.900 -0.928 0.000 0.975 315 G CA 1.130 45.109 45.100 -1.868 0.000 0.642 315 G HN 1.066 nan 8.290 nan 0.000 0.536 316 K N 0.149 120.134 120.400 -0.691 0.000 2.234 316 K HA 0.416 4.736 4.320 -0.000 0.000 0.277 316 K C 1.128 177.766 176.600 0.064 0.000 1.038 316 K CA -0.448 55.707 56.287 -0.220 0.000 0.888 316 K CB 1.617 34.036 32.500 -0.134 0.000 1.091 316 K HN 0.050 nan 8.250 nan 0.000 0.467 317 K N 2.887 123.305 120.400 0.031 0.000 2.089 317 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 317 K C 0.846 177.594 176.600 0.245 0.000 1.048 317 K CA 1.941 58.307 56.287 0.130 0.000 0.926 317 K CB 0.110 32.602 32.500 -0.014 0.000 0.714 317 K HN 0.526 nan 8.250 nan 0.000 0.448 318 E N 0.257 120.542 120.200 0.143 0.000 2.160 318 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 318 E C 1.127 177.829 176.600 0.170 0.000 0.991 318 E CA 1.305 57.784 56.400 0.131 0.000 0.810 318 E CB -0.193 29.551 29.700 0.073 0.000 0.742 318 E HN 0.372 nan 8.360 nan 0.000 0.466 319 N N 0.433 119.264 118.700 0.219 0.000 2.449 319 N HA -0.015 4.725 4.740 -0.000 0.000 0.191 319 N C 1.325 177.029 175.510 0.322 0.000 1.161 319 N CA 0.050 53.246 53.050 0.243 0.000 0.863 319 N CB 0.170 38.793 38.487 0.227 0.000 0.980 319 N HN 0.123 nan 8.380 nan 0.000 0.458 320 L N 1.495 122.935 121.223 0.362 0.000 1.997 320 L HA -0.224 4.116 4.340 -0.000 0.000 0.216 320 L C 2.177 179.134 176.870 0.144 0.000 1.074 320 L CA 1.934 56.940 54.840 0.277 0.000 0.763 320 L CB -0.374 41.846 42.059 0.268 0.000 0.890 320 L HN -0.122 nan 8.230 nan 0.000 0.434 321 K N -0.455 120.023 120.400 0.129 0.000 2.097 321 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 321 K C 1.994 178.650 176.600 0.093 0.000 1.049 321 K CA 1.469 57.809 56.287 0.089 0.000 0.933 321 K CB -0.589 31.958 32.500 0.078 0.000 0.717 321 K HN 0.491 nan 8.250 nan 0.000 0.442 322 A N 0.165 123.054 122.820 0.115 0.000 1.930 322 A HA 0.008 4.327 4.320 -0.000 0.000 0.217 322 A C 2.302 179.961 177.584 0.126 0.000 1.175 322 A CA 1.751 53.853 52.037 0.109 0.000 0.627 322 A CB -0.843 18.223 19.000 0.110 0.000 0.815 322 A HN 0.342 nan 8.150 nan 0.000 0.443 323 A N -0.503 122.417 122.820 0.165 0.000 1.902 323 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 323 A C 2.109 179.775 177.584 0.137 0.000 1.181 323 A CA 1.600 53.748 52.037 0.184 0.000 0.623 323 A CB -0.547 18.605 19.000 0.253 0.000 0.818 323 A HN 0.649 nan 8.150 nan 0.000 0.443 324 Q N -1.167 118.692 119.800 0.097 0.000 2.167 324 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 324 Q C 2.017 178.089 176.000 0.119 0.000 0.970 324 Q CA 1.431 57.296 55.803 0.104 0.000 0.855 324 Q CB -0.120 28.648 28.738 0.052 0.000 0.911 324 Q HN 0.708 nan 8.270 nan 0.000 0.438 325 E N 0.977 121.228 120.200 0.085 0.000 2.150 325 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 325 E C 1.683 178.316 176.600 0.054 0.000 0.985 325 E CA 0.989 57.422 56.400 0.055 0.000 0.814 325 E CB 0.161 29.891 29.700 0.050 0.000 0.752 325 E HN 0.213 nan 8.360 nan 0.000 0.466 326 E N -0.570 119.684 120.200 0.089 0.000 2.072 326 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 326 E C 1.919 178.579 176.600 0.100 0.000 0.985 326 E CA 0.972 57.426 56.400 0.089 0.000 0.801 326 E CB -0.548 29.221 29.700 0.115 0.000 0.750 326 E HN 0.432 nan 8.360 nan 0.000 0.452 327 Y N 1.665 121.972 120.300 0.012 0.000 2.163 327 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 327 Y C 2.214 178.105 175.900 -0.016 0.000 1.136 327 Y CA 0.972 59.068 58.100 -0.006 0.000 1.147 327 Y CB -0.474 37.967 38.460 -0.032 0.000 0.987 327 Y HN -0.211 nan 8.280 nan 0.000 0.509 328 V N 1.140 120.890 119.914 -0.273 0.000 2.392 328 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 328 V C 2.379 178.329 176.094 -0.239 0.000 1.059 328 V CA 2.293 64.388 62.300 -0.343 0.000 1.051 328 V CB -0.659 31.086 31.823 -0.130 0.000 0.658 328 V HN 0.336 nan 8.190 nan 0.000 0.455 329 K N -0.353 119.971 120.400 -0.126 0.000 2.063 329 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 329 K C 2.427 178.955 176.600 -0.119 0.000 1.048 329 K CA 1.240 57.479 56.287 -0.081 0.000 0.928 329 K CB -0.181 32.306 32.500 -0.023 0.000 0.713 329 K HN 0.287 nan 8.250 nan 0.000 0.442 330 R N 0.177 120.589 120.500 -0.147 0.000 2.090 330 R HA 0.018 4.358 4.340 -0.000 0.000 0.228 330 R C 2.172 178.298 176.300 -0.291 0.000 1.110 330 R CA 1.162 57.155 56.100 -0.177 0.000 0.973 330 R CB -0.958 29.287 30.300 -0.092 0.000 0.869 330 R HN 0.212 nan 8.270 nan 0.000 0.440 331 A N 1.324 123.927 122.820 -0.362 0.000 1.908 331 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 331 A C 2.350 179.787 177.584 -0.245 0.000 1.181 331 A CA 1.221 53.045 52.037 -0.356 0.000 0.627 331 A CB -0.587 18.116 19.000 -0.496 0.000 0.818 331 A HN 0.193 nan 8.150 nan 0.000 0.445 332 L N -0.953 120.153 121.223 -0.196 0.000 2.056 332 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 332 L C 3.126 179.923 176.870 -0.123 0.000 1.078 332 L CA 0.973 55.747 54.840 -0.111 0.000 0.749 332 L CB -0.618 41.402 42.059 -0.065 0.000 0.901 332 L HN 0.432 nan 8.230 nan 0.000 0.433 333 A N 0.434 123.142 122.820 -0.186 0.000 1.883 333 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 333 A C 2.074 179.326 177.584 -0.553 0.000 1.186 333 A CA 2.021 53.845 52.037 -0.354 0.000 0.624 333 A CB -0.619 18.126 19.000 -0.426 0.000 0.822 333 A HN 0.459 nan 8.150 nan 0.000 0.444 334 N N -0.271 118.099 118.700 -0.550 0.000 2.270 334 N HA -0.101 4.639 4.740 -0.000 0.000 0.181 334 N C 1.988 177.310 175.510 -0.313 0.000 1.016 334 N CA 1.296 53.944 53.050 -0.669 0.000 0.870 334 N CB -0.303 37.329 38.487 -1.425 0.000 0.979 334 N HN 0.504 nan 8.380 nan 0.000 0.431 335 S N 1.042 116.658 115.700 -0.140 0.000 2.368 335 S HA 0.017 4.487 4.470 -0.000 0.000 0.225 335 S C 2.018 176.656 174.600 0.065 0.000 1.030 335 S CA 0.641 58.907 58.200 0.110 0.000 0.999 335 S CB -0.107 63.134 63.200 0.069 0.000 0.844 335 S HN 0.207 nan 8.310 nan 0.000 0.459 336 L N 0.892 122.123 121.223 0.014 0.000 2.056 336 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 336 L C 2.991 179.909 176.870 0.080 0.000 1.078 336 L CA 1.097 55.981 54.840 0.074 0.000 0.749 336 L CB -0.757 41.400 42.059 0.163 0.000 0.901 336 L HN 0.408 nan 8.230 nan 0.000 0.433 337 A N 0.237 123.053 122.820 -0.007 0.000 1.908 337 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 337 A C 2.334 179.964 177.584 0.076 0.000 1.181 337 A CA 1.760 53.804 52.037 0.011 0.000 0.627 337 A CB -1.214 17.697 19.000 -0.148 0.000 0.818 337 A HN 0.720 nan 8.150 nan 0.000 0.445 338 C N -1.646 117.723 119.300 0.114 0.000 2.511 338 C HA 0.220 4.680 4.460 -0.000 0.000 0.277 338 C C 1.623 176.675 174.990 0.103 0.000 1.451 338 C CA 0.570 59.676 59.018 0.147 0.000 1.735 338 C CB -1.721 26.138 27.740 0.198 0.000 1.704 338 C HN 0.623 nan 8.230 nan 0.000 0.571 339 Q N -0.064 119.789 119.800 0.089 0.000 2.164 339 Q HA 0.273 4.613 4.340 -0.000 0.000 0.226 339 Q C 1.477 177.519 176.000 0.069 0.000 0.813 339 Q CA 0.451 56.296 55.803 0.071 0.000 0.978 339 Q CB 0.892 29.667 28.738 0.061 0.000 1.149 339 Q HN 0.718 nan 8.270 nan 0.000 0.489 340 G N 2.168 111.017 108.800 0.082 0.000 2.179 340 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.257 340 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.257 340 G C 0.423 175.370 174.900 0.077 0.000 1.010 340 G CA 0.625 45.772 45.100 0.079 0.000 0.736 340 G HN 0.260 nan 8.290 nan 0.000 0.513 341 K N -0.837 119.619 120.400 0.093 0.000 2.455 341 K HA 0.216 4.536 4.320 -0.000 0.000 0.206 341 K C 0.085 176.759 176.600 0.123 0.000 1.027 341 K CA -0.647 55.689 56.287 0.082 0.000 1.113 341 K CB 0.683 33.222 32.500 0.065 0.000 0.850 341 K HN 0.350 nan 8.250 nan 0.000 0.503 342 Y N 2.725 123.021 120.300 -0.007 0.000 2.436 342 Y HA 0.075 4.625 4.550 0.000 0.000 0.343 342 Y C 0.040 175.925 175.900 -0.024 0.000 1.008 342 Y CA -0.421 57.667 58.100 -0.020 0.000 1.241 342 Y CB 0.329 38.772 38.460 -0.029 0.000 1.153 342 Y HN 0.030 nan 8.280 nan 0.000 0.521 343 T N 4.681 118.978 114.554 -0.429 0.000 2.907 343 T HA 0.402 4.752 4.350 -0.000 0.000 0.292 343 T C -2.182 172.162 174.700 -0.594 0.000 1.043 343 T CA -2.155 59.697 62.100 -0.413 0.000 1.003 343 T CB 2.028 70.783 68.868 -0.187 0.000 1.084 343 T HN 0.367 nan 8.240 nan 0.000 0.483 344 P HA -0.086 nan 4.420 nan 0.000 0.225 344 P C 1.684 178.864 177.300 -0.200 0.000 1.148 344 P CA 0.879 63.768 63.100 -0.352 0.000 0.779 344 P CB -0.080 31.495 31.700 -0.207 0.000 0.780 345 S N -0.985 114.619 115.700 -0.159 0.000 2.343 345 S HA 0.087 4.557 4.470 -0.000 0.000 0.219 345 S C 1.674 176.233 174.600 -0.069 0.000 1.033 345 S CA 1.548 59.694 58.200 -0.090 0.000 1.014 345 S CB -1.144 62.014 63.200 -0.070 0.000 0.915 345 S HN 0.352 nan 8.310 nan 0.000 0.435 346 G N 0.863 109.618 108.800 -0.075 0.000 1.674 346 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.192 346 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.192 346 G C 0.709 175.610 174.900 0.001 0.000 1.551 346 G CA 0.445 45.533 45.100 -0.019 0.000 1.320 346 G HN 0.349 nan 8.290 nan 0.000 0.432 347 Q N 1.724 121.525 119.800 0.002 0.000 2.137 347 Q HA 0.355 4.695 4.340 -0.000 0.000 0.198 347 Q C 1.624 177.624 176.000 0.000 0.000 0.960 347 Q CA 1.495 57.303 55.803 0.007 0.000 0.847 347 Q CB -0.395 28.346 28.738 0.005 0.000 0.915 347 Q HN 1.098 nan 8.270 nan 0.000 0.448 348 A N -0.019 122.795 122.820 -0.010 0.000 2.498 348 A HA 0.444 4.764 4.320 -0.000 0.000 0.239 348 A C 0.391 177.964 177.584 -0.017 0.000 1.068 348 A CA 0.675 52.704 52.037 -0.013 0.000 0.766 348 A CB 0.229 19.217 19.000 -0.019 0.000 1.003 348 A HN 0.365 nan 8.150 nan 0.000 0.497 349 G N 0.213 109.006 108.800 -0.011 0.000 3.582 349 G HA2 0.558 4.518 3.960 -0.000 0.000 0.302 349 G HA3 0.558 4.518 3.960 -0.000 0.000 0.302 349 G C 0.137 175.032 174.900 -0.007 0.000 1.418 349 G CA 0.651 45.745 45.100 -0.010 0.000 0.718 349 G HN 1.223 nan 8.290 nan 0.000 0.479 350 A N 0.992 123.805 122.820 -0.012 0.000 1.984 350 A HA 0.730 5.050 4.320 -0.000 0.000 0.203 350 A C 1.694 179.273 177.584 -0.007 0.000 1.292 350 A CA 1.032 53.064 52.037 -0.008 0.000 0.782 350 A CB 0.052 19.047 19.000 -0.009 0.000 0.924 350 A HN 1.466 nan 8.150 nan 0.000 0.475 351 A N 0.623 123.435 122.820 -0.014 0.000 2.457 351 A HA 0.623 4.943 4.320 -0.000 0.000 0.298 351 A C 0.259 177.839 177.584 -0.006 0.000 1.288 351 A CA 0.591 52.621 52.037 -0.011 0.000 0.956 351 A CB -1.051 17.937 19.000 -0.021 0.000 1.135 351 A HN 1.456 nan 8.150 nan 0.000 0.535 352 A N 1.679 124.500 122.820 0.002 0.000 2.609 352 A HA 0.757 5.077 4.320 -0.000 0.000 0.291 352 A C 0.602 178.194 177.584 0.013 0.000 1.096 352 A CA 0.224 52.267 52.037 0.009 0.000 0.684 352 A CB 0.443 19.449 19.000 0.011 0.000 1.282 352 A HN 2.086 nan 8.150 nan 0.000 0.412 353 S N -0.947 114.764 115.700 0.018 0.000 3.587 353 S HA -0.180 4.290 4.470 -0.000 0.000 0.337 353 S C 0.206 174.821 174.600 0.024 0.000 1.119 353 S CA 1.450 59.662 58.200 0.021 0.000 0.976 353 S CB -1.321 61.890 63.200 0.017 0.000 0.922 353 S HN 1.676 nan 8.310 nan 0.000 0.503 354 E N 1.662 121.877 120.200 0.025 0.000 2.465 354 E HA 0.507 4.857 4.350 -0.000 0.000 0.260 354 E C 0.561 177.184 176.600 0.037 0.000 0.980 354 E CA 1.252 57.669 56.400 0.028 0.000 0.927 354 E CB 0.350 30.066 29.700 0.026 0.000 0.934 354 E HN 0.655 nan 8.360 nan 0.000 0.459 355 S N 1.704 117.431 115.700 0.044 0.000 3.678 355 S HA -0.235 4.235 4.470 -0.000 0.000 0.657 355 S C 0.436 175.077 174.600 0.068 0.000 2.117 355 S CA 0.371 58.608 58.200 0.062 0.000 2.262 355 S CB -1.065 62.169 63.200 0.058 0.000 0.326 355 S HN 0.950 nan 8.310 nan 0.000 1.652 356 L N -1.619 119.664 121.223 0.100 0.000 2.899 356 L HA 0.345 4.685 4.340 -0.000 0.000 0.329 356 L C 0.027 177.007 176.870 0.183 0.000 1.061 356 L CA -0.210 54.693 54.840 0.105 0.000 1.569 356 L CB -0.077 42.030 42.059 0.080 0.000 2.617 356 L HN 0.685 nan 8.230 nan 0.000 0.549 357 F N 5.305 125.264 119.950 0.015 0.000 2.556 357 F HA 0.390 4.917 4.527 -0.000 0.000 0.344 357 F C 0.047 175.861 175.800 0.024 0.000 1.255 357 F CA -0.367 57.644 58.000 0.019 0.000 1.091 357 F CB 0.015 39.027 39.000 0.020 0.000 1.325 357 F HN 0.062 nan 8.300 nan 0.000 0.627 358 I N 1.625 122.258 120.570 0.104 0.000 3.279 358 I HA 0.609 4.779 4.170 -0.000 0.000 0.315 358 I C -1.265 174.840 176.117 -0.021 0.000 1.187 358 I CA -1.054 60.213 61.300 -0.055 0.000 0.953 358 I CB 2.306 40.302 38.000 -0.007 0.000 1.279 358 I HN 0.213 nan 8.210 nan 0.000 0.465 359 S N 0.740 116.419 115.700 -0.034 0.000 2.561 359 S HA 0.386 4.855 4.470 -0.000 0.000 0.303 359 S C -0.132 174.460 174.600 -0.014 0.000 1.110 359 S CA -0.753 57.427 58.200 -0.034 0.000 1.034 359 S CB 1.263 64.485 63.200 0.035 0.000 1.010 359 S HN 0.827 nan 8.310 nan 0.000 0.482 360 N N 1.681 120.271 118.700 -0.184 0.000 2.280 360 N HA -0.056 4.684 4.740 -0.000 0.000 0.192 360 N C 0.323 175.854 175.510 0.035 0.000 1.109 360 N CA -0.110 52.911 53.050 -0.048 0.000 0.855 360 N CB -0.451 37.947 38.487 -0.148 0.000 0.974 360 N HN 0.742 nan 8.380 nan 0.000 0.482 361 H N 0.588 119.755 119.070 0.161 0.000 2.559 361 H HA 0.208 4.764 4.556 -0.000 0.000 0.273 361 H C 1.458 176.847 175.328 0.103 0.000 1.000 361 H CA 0.755 56.874 56.048 0.119 0.000 1.195 361 H CB 0.184 29.992 29.762 0.076 0.000 1.368 361 H HN 0.430 nan 8.280 nan 0.000 0.592 362 A N 0.040 122.971 122.820 0.185 0.000 2.208 362 A HA 0.101 4.421 4.320 -0.000 0.000 0.209 362 A C 0.067 177.537 177.584 -0.191 0.000 1.161 362 A CA 0.131 52.155 52.037 -0.021 0.000 0.782 362 A CB -0.106 18.818 19.000 -0.127 0.000 0.816 362 A HN 0.126 nan 8.150 nan 0.000 0.477 363 Y N 0.000 120.336 120.300 0.059 0.000 2.660 363 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 363 Y CA 0.000 58.135 58.100 0.058 0.000 1.940 363 Y CB 0.000 38.485 38.460 0.041 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758