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 1zai_1_A DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGQAGA DATA SEQUENCE AASESLFISN HAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.155 177.300 -0.242 0.000 1.155 1 P CA 0.000 63.033 63.100 -0.111 0.000 0.800 1 P CB 0.000 31.597 31.700 -0.171 0.000 0.726 2 H N 0.887 119.982 119.070 0.042 0.000 2.457 2 H HA 0.532 5.089 4.556 0.000 0.000 0.335 2 H C -0.433 174.896 175.328 0.002 0.000 1.115 2 H CA -0.275 55.776 56.048 0.006 0.000 1.219 2 H CB 2.541 32.315 29.762 0.019 0.000 1.471 2 H HN -0.031 nan 8.280 nan 0.000 0.491 3 S N 1.830 117.534 115.700 0.007 0.000 2.525 3 S HA 0.219 4.689 4.470 -0.000 0.000 0.278 3 S C -0.676 173.781 174.600 -0.237 0.000 1.234 3 S CA -0.522 57.639 58.200 -0.064 0.000 1.058 3 S CB 0.020 63.180 63.200 -0.068 0.000 0.983 3 S HN 0.608 nan 8.310 nan 0.000 0.495 4 H N 3.220 122.226 119.070 -0.107 0.000 2.448 4 H HA 0.354 4.910 4.556 -0.000 0.000 0.237 4 H C -2.395 172.862 175.328 -0.118 0.000 1.391 4 H CA -1.264 54.730 56.048 -0.091 0.000 1.477 4 H CB 0.178 29.890 29.762 -0.083 0.000 1.520 4 H HN 0.521 nan 8.280 nan 0.000 0.502 5 P HA -0.139 nan 4.420 nan 0.000 0.255 5 P C 0.606 177.888 177.300 -0.030 0.000 1.132 5 P CA 0.368 63.440 63.100 -0.047 0.000 0.766 5 P CB 0.633 32.303 31.700 -0.050 0.000 0.715 6 A N 4.156 126.956 122.820 -0.033 0.000 2.014 6 A HA 0.053 4.373 4.320 -0.000 0.000 0.218 6 A C 0.738 178.310 177.584 -0.020 0.000 1.163 6 A CA 1.057 53.092 52.037 -0.004 0.000 0.652 6 A CB -0.176 18.850 19.000 0.043 0.000 0.808 6 A HN 0.511 nan 8.150 nan 0.000 0.449 7 L N -0.597 120.593 121.223 -0.055 0.000 2.388 7 L HA 0.414 4.753 4.340 -0.000 0.000 0.264 7 L C 0.197 177.002 176.870 -0.109 0.000 0.998 7 L CA -0.818 53.967 54.840 -0.091 0.000 0.817 7 L CB 2.351 44.316 42.059 -0.158 0.000 1.338 7 L HN 0.210 nan 8.230 nan 0.000 0.414 8 T N -2.484 112.013 114.554 -0.094 0.000 2.847 8 T HA 0.352 4.702 4.350 -0.000 0.000 0.279 8 T C -2.122 172.510 174.700 -0.114 0.000 0.984 8 T CA -1.733 60.316 62.100 -0.084 0.000 0.988 8 T CB 1.550 70.385 68.868 -0.055 0.000 1.040 8 T HN 0.299 nan 8.240 nan 0.000 0.528 9 P HA -0.040 nan 4.420 nan 0.000 0.216 9 P C 1.233 178.487 177.300 -0.077 0.000 1.150 9 P CA 0.939 63.985 63.100 -0.091 0.000 0.837 9 P CB 0.059 31.726 31.700 -0.056 0.000 0.786 10 E N -0.416 119.751 120.200 -0.055 0.000 2.051 10 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 10 E C 2.150 178.727 176.600 -0.038 0.000 0.991 10 E CA 1.261 57.640 56.400 -0.036 0.000 0.799 10 E CB -0.872 28.813 29.700 -0.025 0.000 0.748 10 E HN 0.377 nan 8.360 nan 0.000 0.449 11 Q N 0.373 120.139 119.800 -0.057 0.000 2.084 11 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 11 Q C 2.064 178.020 176.000 -0.075 0.000 0.978 11 Q CA 1.259 57.031 55.803 -0.053 0.000 0.844 11 Q CB -0.120 28.581 28.738 -0.061 0.000 0.898 11 Q HN 0.188 nan 8.270 nan 0.000 0.426 12 K N 0.889 121.176 120.400 -0.187 0.000 2.026 12 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 12 K C 2.103 178.711 176.600 0.015 0.000 1.048 12 K CA 1.135 57.224 56.287 -0.330 0.000 0.929 12 K CB -0.121 31.980 32.500 -0.664 0.000 0.713 12 K HN 0.044 nan 8.250 nan 0.000 0.439 13 K N 1.572 121.975 120.400 0.005 0.000 2.063 13 K HA -0.250 4.069 4.320 -0.000 0.000 0.208 13 K C 2.139 178.784 176.600 0.075 0.000 1.048 13 K CA 1.798 58.118 56.287 0.055 0.000 0.928 13 K CB 0.005 32.515 32.500 0.017 0.000 0.713 13 K HN 0.166 nan 8.250 nan 0.000 0.442 14 E N 0.589 120.821 120.200 0.053 0.000 2.058 14 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 14 E C 2.115 178.773 176.600 0.096 0.000 0.997 14 E CA 1.341 57.777 56.400 0.061 0.000 0.801 14 E CB -0.105 29.620 29.700 0.042 0.000 0.746 14 E HN 0.334 nan 8.360 nan 0.000 0.450 15 L N 0.413 121.714 121.223 0.129 0.000 2.017 15 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 15 L C 2.866 179.847 176.870 0.185 0.000 1.073 15 L CA 1.317 56.257 54.840 0.166 0.000 0.745 15 L CB -0.590 41.612 42.059 0.238 0.000 0.894 15 L HN 0.190 nan 8.230 nan 0.000 0.432 16 S N -0.313 115.547 115.700 0.267 0.000 2.368 16 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 16 S C 1.660 176.430 174.600 0.283 0.000 1.030 16 S CA 1.719 60.081 58.200 0.270 0.000 0.999 16 S CB -0.246 63.132 63.200 0.297 0.000 0.844 16 S HN 0.392 nan 8.310 nan 0.000 0.459 17 D N 1.173 121.669 120.400 0.160 0.000 2.097 17 D HA -0.052 4.588 4.640 -0.000 0.000 0.195 17 D C 1.897 178.261 176.300 0.107 0.000 0.989 17 D CA 1.218 55.281 54.000 0.105 0.000 0.827 17 D CB -0.441 40.392 40.800 0.054 0.000 0.966 17 D HN 0.469 nan 8.370 nan 0.000 0.456 18 I N 1.117 121.740 120.570 0.088 0.000 2.179 18 I HA -0.272 3.897 4.170 -0.000 0.000 0.242 18 I C 2.503 178.622 176.117 0.004 0.000 1.088 18 I CA 1.133 62.466 61.300 0.055 0.000 1.357 18 I CB -0.280 37.765 38.000 0.074 0.000 1.051 18 I HN -0.072 nan 8.210 nan 0.000 0.409 19 A N 0.304 123.123 122.820 -0.002 0.000 1.883 19 A HA -0.286 4.033 4.320 -0.000 0.000 0.217 19 A C 2.079 179.566 177.584 -0.162 0.000 1.186 19 A CA 2.068 54.034 52.037 -0.119 0.000 0.624 19 A CB -1.147 17.767 19.000 -0.142 0.000 0.822 19 A HN 0.459 nan 8.150 nan 0.000 0.444 20 H N -0.821 118.207 119.070 -0.069 0.000 2.421 20 H HA -0.005 4.551 4.556 -0.001 0.000 0.298 20 H C 2.326 177.609 175.328 -0.075 0.000 1.087 20 H CA 1.610 57.619 56.048 -0.065 0.000 1.330 20 H CB -0.037 29.702 29.762 -0.038 0.000 1.388 20 H HN 0.417 nan 8.280 nan 0.000 0.526 21 R N 0.045 120.571 120.500 0.044 0.000 2.096 21 R HA -0.081 4.258 4.340 -0.000 0.000 0.235 21 R C 2.130 178.386 176.300 -0.075 0.000 1.127 21 R CA 1.414 57.510 56.100 -0.006 0.000 0.968 21 R CB -0.234 30.068 30.300 0.002 0.000 0.861 21 R HN 0.346 nan 8.270 nan 0.000 0.440 22 I N 0.687 121.170 120.570 -0.145 0.000 2.286 22 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 22 I C 1.724 177.691 176.117 -0.251 0.000 1.115 22 I CA 1.093 62.244 61.300 -0.248 0.000 1.392 22 I CB -0.018 37.719 38.000 -0.438 0.000 1.065 22 I HN 0.038 nan 8.210 nan 0.000 0.418 23 V N -1.454 118.328 119.914 -0.219 0.000 3.099 23 V HA 0.551 4.671 4.120 -0.000 0.000 0.356 23 V C 0.816 176.836 176.094 -0.124 0.000 1.364 23 V CA -0.799 61.376 62.300 -0.209 0.000 1.229 23 V CB -1.032 30.656 31.823 -0.224 0.000 1.227 23 V HN 0.151 nan 8.190 nan 0.000 0.493 24 A N 1.496 124.264 122.820 -0.086 0.000 2.507 24 A HA 0.489 4.809 4.320 -0.000 0.000 0.235 24 A C -1.951 175.610 177.584 -0.037 0.000 1.070 24 A CA -0.787 51.228 52.037 -0.035 0.000 0.768 24 A CB -0.660 18.326 19.000 -0.023 0.000 1.011 24 A HN 0.507 nan 8.150 nan 0.000 0.502 25 P HA 0.118 nan 4.420 nan 0.000 0.259 25 P C 1.042 178.343 177.300 0.001 0.000 1.163 25 P CA 2.253 65.352 63.100 -0.001 0.000 0.760 25 P CB 0.225 31.930 31.700 0.007 0.000 0.762 26 G N 2.101 110.910 108.800 0.014 0.000 2.179 26 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.260 26 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.260 26 G C 0.039 174.961 174.900 0.038 0.000 0.977 26 G CA -0.047 45.075 45.100 0.038 0.000 0.641 26 G HN 0.541 nan 8.290 nan 0.000 0.533 27 K N 0.223 120.601 120.400 -0.037 0.000 2.156 27 K HA 0.657 4.977 4.320 -0.000 0.000 0.254 27 K C 0.515 176.887 176.600 -0.380 0.000 0.950 27 K CA -0.134 56.082 56.287 -0.118 0.000 0.849 27 K CB 2.012 34.441 32.500 -0.119 0.000 1.100 27 K HN 0.335 nan 8.250 nan 0.000 0.434 28 G N 1.251 109.629 108.800 -0.704 0.000 3.022 28 G HA2 0.656 4.616 3.960 -0.000 0.000 0.284 28 G HA3 0.656 4.616 3.960 -0.000 0.000 0.284 28 G C -1.177 173.168 174.900 -0.923 0.000 1.375 28 G CA -0.787 43.316 45.100 -1.661 0.000 0.902 28 G HN 0.448 nan 8.290 nan 0.000 0.538 29 I N 0.308 120.388 120.570 -0.816 0.000 2.474 29 I HA 0.341 4.511 4.170 -0.000 0.000 0.294 29 I C -0.975 175.178 176.117 0.059 0.000 1.005 29 I CA -0.791 60.368 61.300 -0.235 0.000 1.113 29 I CB 2.173 40.068 38.000 -0.175 0.000 1.289 29 I HN 0.295 nan 8.210 nan 0.000 0.436 30 L N 6.724 128.031 121.223 0.140 0.000 2.260 30 L HA 0.611 4.950 4.340 -0.000 0.000 0.289 30 L C 0.077 177.021 176.870 0.123 0.000 1.057 30 L CA -0.046 54.909 54.840 0.193 0.000 0.811 30 L CB 0.895 43.051 42.059 0.161 0.000 1.184 30 L HN 0.667 nan 8.230 nan 0.000 0.429 31 A N 4.945 127.850 122.820 0.143 0.000 2.506 31 A HA 0.694 5.014 4.320 -0.000 0.000 0.320 31 A C 0.580 178.195 177.584 0.051 0.000 1.424 31 A CA 0.125 52.225 52.037 0.106 0.000 1.044 31 A CB 0.008 19.090 19.000 0.138 0.000 1.140 31 A HN 1.105 nan 8.150 nan 0.000 0.538 32 A N 2.773 125.590 122.820 -0.004 0.000 2.701 32 A HA 0.330 4.650 4.320 -0.000 0.000 0.297 32 A C 0.572 178.146 177.584 -0.017 0.000 1.197 32 A CA 0.222 52.229 52.037 -0.051 0.000 0.963 32 A CB -0.044 18.854 19.000 -0.171 0.000 1.175 32 A HN 0.734 nan 8.150 nan 0.000 0.531 33 D N -0.157 120.254 120.400 0.019 0.000 2.370 33 D HA 0.050 4.690 4.640 -0.000 0.000 0.230 33 D C -0.537 175.786 176.300 0.037 0.000 1.143 33 D CA -0.138 53.902 54.000 0.067 0.000 0.834 33 D CB -0.091 40.745 40.800 0.061 0.000 0.944 33 D HN 0.325 nan 8.370 nan 0.000 0.504 34 E N 1.231 121.414 120.200 -0.028 0.000 2.480 34 E HA 0.076 4.426 4.350 -0.000 0.000 0.258 34 E C 0.597 176.967 176.600 -0.384 0.000 0.984 34 E CA -0.016 56.310 56.400 -0.124 0.000 0.930 34 E CB 0.603 30.261 29.700 -0.070 0.000 0.936 34 E HN 0.283 nan 8.360 nan 0.000 0.466 35 S N 1.884 117.260 115.700 -0.540 0.000 2.596 35 S HA 0.024 4.493 4.470 -0.000 0.000 0.260 35 S C 1.144 175.297 174.600 -0.746 0.000 1.336 35 S CA -0.332 57.174 58.200 -1.157 0.000 0.993 35 S CB 0.873 63.715 63.200 -0.596 0.000 0.923 35 S HN 0.543 nan 8.310 nan 0.000 0.567 36 T N 1.407 115.536 114.554 -0.708 0.000 2.685 36 T HA -0.097 4.252 4.350 -0.000 0.000 0.268 36 T C 2.012 176.615 174.700 -0.163 0.000 1.034 36 T CA 1.842 63.781 62.100 -0.268 0.000 1.149 36 T CB -1.227 67.590 68.868 -0.086 0.000 0.860 36 T HN 0.873 nan 8.240 nan 0.000 0.449 37 G N 0.508 109.215 108.800 -0.154 0.000 2.422 37 G HA2 -0.134 3.825 3.960 -0.000 0.000 0.218 37 G HA3 -0.134 3.825 3.960 -0.000 0.000 0.218 37 G C 1.855 176.698 174.900 -0.095 0.000 1.140 37 G CA 0.922 45.964 45.100 -0.097 0.000 0.775 37 G HN 0.511 nan 8.290 nan 0.000 0.545 38 S N 0.164 115.786 115.700 -0.129 0.000 2.377 38 S HA -0.019 4.451 4.470 -0.000 0.000 0.223 38 S C 2.118 176.671 174.600 -0.078 0.000 1.030 38 S CA 0.489 58.630 58.200 -0.097 0.000 0.970 38 S CB -0.112 63.023 63.200 -0.107 0.000 0.830 38 S HN 0.253 nan 8.310 nan 0.000 0.473 39 I N 2.341 122.852 120.570 -0.098 0.000 2.454 39 I HA -0.073 4.097 4.170 -0.000 0.000 0.254 39 I C 2.155 178.251 176.117 -0.035 0.000 1.156 39 I CA 0.534 61.804 61.300 -0.050 0.000 1.433 39 I CB -0.659 37.319 38.000 -0.036 0.000 1.082 39 I HN 0.199 nan 8.210 nan 0.000 0.432 40 A N 0.375 123.168 122.820 -0.045 0.000 1.883 40 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 40 A C 2.337 179.901 177.584 -0.033 0.000 1.186 40 A CA 2.001 54.019 52.037 -0.030 0.000 0.624 40 A CB -0.618 18.363 19.000 -0.033 0.000 0.822 40 A HN 0.465 nan 8.150 nan 0.000 0.444 41 K N -0.834 119.544 120.400 -0.037 0.000 2.097 41 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 41 K C 2.238 178.816 176.600 -0.036 0.000 1.049 41 K CA 1.221 57.488 56.287 -0.034 0.000 0.933 41 K CB -0.174 32.307 32.500 -0.031 0.000 0.717 41 K HN 0.267 nan 8.250 nan 0.000 0.442 42 R N 0.987 121.464 120.500 -0.039 0.000 2.066 42 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 42 R C 2.352 178.611 176.300 -0.068 0.000 1.131 42 R CA 1.153 57.224 56.100 -0.049 0.000 0.955 42 R CB -0.835 29.434 30.300 -0.051 0.000 0.851 42 R HN 0.256 nan 8.270 nan 0.000 0.432 43 L N 1.575 122.762 121.223 -0.061 0.000 2.093 43 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 43 L C 2.681 179.502 176.870 -0.081 0.000 1.085 43 L CA 1.330 56.129 54.840 -0.069 0.000 0.755 43 L CB -0.559 41.487 42.059 -0.021 0.000 0.904 43 L HN 0.289 nan 8.230 nan 0.000 0.435 44 Q N -0.159 119.606 119.800 -0.059 0.000 2.297 44 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 44 Q C 2.051 178.015 176.000 -0.060 0.000 0.962 44 Q CA 1.446 57.214 55.803 -0.057 0.000 0.879 44 Q CB -0.345 28.368 28.738 -0.042 0.000 0.947 44 Q HN 0.476 nan 8.270 nan 0.000 0.462 45 S N 1.472 117.138 115.700 -0.058 0.000 2.481 45 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 45 S C 1.628 176.190 174.600 -0.064 0.000 0.996 45 S CA 0.619 58.788 58.200 -0.052 0.000 0.942 45 S CB -0.515 62.660 63.200 -0.041 0.000 0.768 45 S HN 0.643 nan 8.310 nan 0.000 0.520 46 I N -3.222 117.293 120.570 -0.092 0.000 3.833 46 I HA 0.599 4.769 4.170 -0.000 0.000 0.328 46 I C 0.853 176.880 176.117 -0.149 0.000 1.554 46 I CA -0.350 60.878 61.300 -0.120 0.000 1.116 46 I CB -0.159 37.749 38.000 -0.153 0.000 1.182 46 I HN 0.175 nan 8.210 nan 0.000 0.459 47 G N 2.021 110.752 108.800 -0.115 0.000 2.366 47 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.299 47 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.299 47 G C -0.055 174.758 174.900 -0.144 0.000 1.020 47 G CA 0.741 45.774 45.100 -0.112 0.000 1.026 47 G HN 0.517 nan 8.290 nan 0.000 0.512 48 T N -0.274 114.187 114.554 -0.155 0.000 2.824 48 T HA 0.454 4.804 4.350 -0.000 0.000 0.282 48 T C 0.136 174.782 174.700 -0.090 0.000 0.993 48 T CA -0.529 61.466 62.100 -0.175 0.000 0.967 48 T CB 2.035 70.720 68.868 -0.305 0.000 0.960 48 T HN 0.453 nan 8.240 nan 0.000 0.441 49 E N 2.601 122.763 120.200 -0.063 0.000 2.415 49 E HA -0.043 4.307 4.350 -0.000 0.000 0.263 49 E C 0.307 176.915 176.600 0.013 0.000 0.995 49 E CA 0.021 56.407 56.400 -0.022 0.000 0.915 49 E CB 0.337 30.028 29.700 -0.015 0.000 0.951 49 E HN 0.569 nan 8.360 nan 0.000 0.449 50 N N 4.212 122.922 118.700 0.017 0.000 2.971 50 N HA -0.003 4.737 4.740 -0.000 0.000 0.294 50 N C -0.865 174.679 175.510 0.057 0.000 1.210 50 N CA -0.275 52.799 53.050 0.040 0.000 1.157 50 N CB 0.109 38.608 38.487 0.020 0.000 1.450 50 N HN 0.413 nan 8.380 nan 0.000 0.527 51 T N -1.893 112.709 114.554 0.081 0.000 2.945 51 T HA 0.151 4.501 4.350 -0.000 0.000 0.286 51 T C 1.003 175.777 174.700 0.123 0.000 1.025 51 T CA -0.800 61.352 62.100 0.088 0.000 1.039 51 T CB 2.012 70.927 68.868 0.078 0.000 1.068 51 T HN 0.274 nan 8.240 nan 0.000 0.497 52 E N -0.045 120.227 120.200 0.119 0.000 2.153 52 E HA -0.212 4.137 4.350 -0.000 0.000 0.194 52 E C 1.716 178.418 176.600 0.171 0.000 0.988 52 E CA 1.192 57.679 56.400 0.146 0.000 0.811 52 E CB 0.040 29.819 29.700 0.131 0.000 0.746 52 E HN 0.765 nan 8.360 nan 0.000 0.466 53 E N 1.062 121.356 120.200 0.155 0.000 2.072 53 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 53 E C 1.686 178.440 176.600 0.257 0.000 0.985 53 E CA 1.455 57.962 56.400 0.180 0.000 0.801 53 E CB -0.224 29.554 29.700 0.131 0.000 0.750 53 E HN 0.221 nan 8.360 nan 0.000 0.452 54 N N 0.329 119.185 118.700 0.259 0.000 2.188 54 N HA -0.091 4.649 4.740 -0.000 0.000 0.184 54 N C 1.809 177.574 175.510 0.426 0.000 1.018 54 N CA 0.972 54.262 53.050 0.401 0.000 0.858 54 N CB -0.203 38.489 38.487 0.341 0.000 0.989 54 N HN 0.204 nan 8.380 nan 0.000 0.426 55 R N 0.740 121.420 120.500 0.300 0.000 2.066 55 R HA 0.007 4.347 4.340 -0.000 0.000 0.232 55 R C 2.285 178.724 176.300 0.232 0.000 1.131 55 R CA 0.751 57.008 56.100 0.262 0.000 0.955 55 R CB -0.216 30.207 30.300 0.205 0.000 0.851 55 R HN 0.209 nan 8.270 nan 0.000 0.432 56 R N 0.211 120.867 120.500 0.259 0.000 2.081 56 R HA -0.168 4.171 4.340 -0.000 0.000 0.235 56 R C 2.082 178.539 176.300 0.261 0.000 1.131 56 R CA 1.520 57.802 56.100 0.303 0.000 0.960 56 R CB -0.284 30.191 30.300 0.291 0.000 0.856 56 R HN 0.150 nan 8.270 nan 0.000 0.436 57 F N 0.286 120.307 119.950 0.119 0.000 2.146 57 F HA -0.225 4.301 4.527 -0.000 0.000 0.298 57 F C 2.051 177.723 175.800 -0.213 0.000 1.096 57 F CA 1.449 59.465 58.000 0.026 0.000 1.275 57 F CB -0.554 38.513 39.000 0.111 0.000 1.008 57 F HN 0.065 nan 8.300 nan 0.000 0.480 58 Y N 1.092 121.160 120.300 -0.387 0.000 2.145 58 Y HA -0.185 4.364 4.550 -0.000 0.000 0.286 58 Y C 2.458 178.016 175.900 -0.570 0.000 1.145 58 Y CA 1.783 59.415 58.100 -0.780 0.000 1.148 58 Y CB -0.660 37.438 38.460 -0.603 0.000 0.981 58 Y HN -0.121 nan 8.280 nan 0.000 0.507 59 R N 0.526 120.699 120.500 -0.544 0.000 2.096 59 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 59 R C 2.439 178.237 176.300 -0.837 0.000 1.127 59 R CA 1.702 57.375 56.100 -0.713 0.000 0.968 59 R CB -0.892 29.086 30.300 -0.537 0.000 0.861 59 R HN 0.620 nan 8.270 nan 0.000 0.440 60 Q N 0.325 119.737 119.800 -0.648 0.000 2.084 60 Q HA -0.162 4.177 4.340 -0.000 0.000 0.202 60 Q C 2.011 177.697 176.000 -0.522 0.000 0.978 60 Q CA 1.626 57.154 55.803 -0.458 0.000 0.844 60 Q CB -0.228 28.452 28.738 -0.098 0.000 0.898 60 Q HN 0.432 nan 8.270 nan 0.000 0.426 61 L N 0.287 121.082 121.223 -0.714 0.000 2.013 61 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 61 L C 2.165 178.730 176.870 -0.508 0.000 1.073 61 L CA 1.373 55.824 54.840 -0.647 0.000 0.753 61 L CB -0.172 41.413 42.059 -0.789 0.000 0.890 61 L HN 0.349 nan 8.230 nan 0.000 0.432 62 L N -0.805 120.006 121.223 -0.686 0.000 2.044 62 L HA -0.200 4.140 4.340 -0.000 0.000 0.205 62 L C 2.499 179.093 176.870 -0.459 0.000 1.075 62 L CA 1.019 55.423 54.840 -0.727 0.000 0.747 62 L CB -0.502 40.971 42.059 -0.976 0.000 0.903 62 L HN 0.294 nan 8.230 nan 0.000 0.435 63 L N -0.336 120.614 121.223 -0.456 0.000 2.201 63 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 63 L C 2.151 178.936 176.870 -0.141 0.000 1.105 63 L CA 1.577 56.241 54.840 -0.294 0.000 0.775 63 L CB -0.849 40.959 42.059 -0.420 0.000 0.913 63 L HN 0.443 nan 8.230 nan 0.000 0.440 64 T N -2.789 111.675 114.554 -0.151 0.000 3.206 64 T HA 0.470 4.819 4.350 -0.000 0.000 0.253 64 T C 0.674 175.352 174.700 -0.036 0.000 1.042 64 T CA -0.114 61.945 62.100 -0.068 0.000 0.931 64 T CB -0.072 68.757 68.868 -0.065 0.000 1.029 64 T HN 0.171 nan 8.240 nan 0.000 0.564 65 A N 2.473 125.295 122.820 0.002 0.000 2.466 65 A HA 0.419 4.739 4.320 -0.000 0.000 0.238 65 A C 0.522 178.125 177.584 0.031 0.000 1.074 65 A CA -0.388 51.684 52.037 0.060 0.000 0.774 65 A CB -0.280 18.855 19.000 0.225 0.000 1.015 65 A HN 0.782 nan 8.150 nan 0.000 0.498 66 D N 0.444 120.854 120.400 0.016 0.000 2.390 66 D HA 0.040 4.680 4.640 -0.000 0.000 0.236 66 D C 0.071 176.369 176.300 -0.002 0.000 1.189 66 D CA 0.022 54.024 54.000 0.005 0.000 0.887 66 D CB 0.376 41.178 40.800 0.002 0.000 1.198 66 D HN 0.425 nan 8.370 nan 0.000 0.444 67 D N 0.086 120.486 120.400 -0.001 0.000 2.362 67 D HA -0.170 4.469 4.640 -0.000 0.000 0.215 67 D C 1.669 177.961 176.300 -0.012 0.000 0.978 67 D CA 0.711 54.709 54.000 -0.003 0.000 0.921 67 D CB -0.107 40.694 40.800 0.001 0.000 0.895 67 D HN 0.450 nan 8.370 nan 0.000 0.494 68 R N 0.055 120.541 120.500 -0.023 0.000 2.152 68 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 68 R C 2.289 178.558 176.300 -0.052 0.000 1.117 68 R CA 0.944 57.023 56.100 -0.035 0.000 0.981 68 R CB -0.094 30.180 30.300 -0.043 0.000 0.870 68 R HN 0.274 nan 8.270 nan 0.000 0.451 69 V N -1.359 118.515 119.914 -0.066 0.000 2.871 69 V HA -0.080 4.040 4.120 -0.000 0.000 0.256 69 V C 1.284 177.364 176.094 -0.022 0.000 1.082 69 V CA 1.279 63.528 62.300 -0.084 0.000 1.105 69 V CB -0.439 31.312 31.823 -0.120 0.000 0.713 69 V HN 0.093 nan 8.190 nan 0.000 0.473 70 N N 2.406 121.101 118.700 -0.008 0.000 2.049 70 N HA -0.130 4.609 4.740 -0.000 0.000 0.198 70 N C -0.312 175.201 175.510 0.004 0.000 1.030 70 N CA 2.691 55.743 53.050 0.004 0.000 0.870 70 N CB -1.771 36.718 38.487 0.003 0.000 1.045 70 N HN 0.526 nan 8.380 nan 0.000 0.434 71 P HA 0.142 nan 4.420 nan 0.000 0.241 71 P C 0.427 177.736 177.300 0.014 0.000 1.191 71 P CA 0.743 63.845 63.100 0.004 0.000 0.771 71 P CB 0.054 31.755 31.700 0.003 0.000 0.929 72 C N -0.591 118.723 119.300 0.023 0.000 2.551 72 C HA 0.231 4.691 4.460 -0.000 0.000 0.277 72 C C 1.211 176.263 174.990 0.104 0.000 1.349 72 C CA -0.124 58.940 59.018 0.075 0.000 1.750 72 C CB -0.442 27.328 27.740 0.050 0.000 2.058 72 C HN 0.088 nan 8.230 nan 0.000 0.518 73 I N 2.246 122.848 120.570 0.054 0.000 2.306 73 I HA 0.260 4.430 4.170 -0.000 0.000 0.288 73 I C 1.360 177.464 176.117 -0.020 0.000 1.036 73 I CA 0.185 61.508 61.300 0.038 0.000 1.221 73 I CB 0.220 38.274 38.000 0.091 0.000 1.385 73 I HN 0.265 nan 8.210 nan 0.000 0.472 74 G N 4.735 113.476 108.800 -0.098 0.000 2.494 74 G HA2 0.295 4.255 3.960 -0.000 0.000 0.216 74 G HA3 0.295 4.255 3.960 -0.000 0.000 0.216 74 G C 0.636 175.483 174.900 -0.088 0.000 1.140 74 G CA 0.388 45.423 45.100 -0.109 0.000 0.801 74 G HN 0.711 nan 8.290 nan 0.000 0.536 75 G N -1.565 107.192 108.800 -0.073 0.000 2.698 75 G HA2 0.485 4.445 3.960 -0.000 0.000 0.293 75 G HA3 0.485 4.445 3.960 -0.000 0.000 0.293 75 G C -2.115 172.879 174.900 0.156 0.000 1.437 75 G CA -0.391 44.745 45.100 0.061 0.000 0.852 75 G HN 0.355 nan 8.290 nan 0.000 0.499 76 V N 1.495 121.564 119.914 0.259 0.000 2.525 76 V HA 0.420 4.539 4.120 -0.000 0.000 0.299 76 V C -0.158 175.983 176.094 0.079 0.000 1.034 76 V CA -0.577 61.802 62.300 0.130 0.000 0.863 76 V CB 1.485 33.316 31.823 0.013 0.000 0.999 76 V HN 0.674 nan 8.190 nan 0.000 0.423 77 I N 5.793 126.406 120.570 0.072 0.000 2.371 77 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 77 I C -0.377 175.684 176.117 -0.093 0.000 1.028 77 I CA -0.157 61.108 61.300 -0.058 0.000 1.345 77 I CB 0.907 38.939 38.000 0.053 0.000 1.407 77 I HN 0.345 nan 8.210 nan 0.000 0.501 78 L N 5.371 126.496 121.223 -0.164 0.000 2.319 78 L HA 0.529 4.868 4.340 -0.000 0.000 0.267 78 L C -0.509 176.335 176.870 -0.044 0.000 1.011 78 L CA -0.801 53.973 54.840 -0.110 0.000 0.818 78 L CB 2.140 44.097 42.059 -0.169 0.000 1.316 78 L HN 0.402 nan 8.230 nan 0.000 0.432 79 F N -0.202 119.688 119.950 -0.100 0.000 2.377 79 F HA 0.240 4.767 4.527 -0.000 0.000 0.328 79 F C 1.449 177.249 175.800 -0.000 0.000 1.094 79 F CA -0.066 57.912 58.000 -0.038 0.000 1.093 79 F CB 0.854 39.861 39.000 0.011 0.000 1.214 79 F HN 0.547 nan 8.300 nan 0.000 0.518 80 H N 1.741 120.247 119.070 -0.941 0.000 2.292 80 H HA -0.246 4.310 4.556 -0.000 0.000 0.292 80 H C 2.157 177.369 175.328 -0.194 0.000 1.100 80 H CA 2.639 58.375 56.048 -0.520 0.000 1.238 80 H CB -0.096 29.355 29.762 -0.519 0.000 1.355 80 H HN 0.837 nan 8.280 nan 0.000 0.484 81 E N -0.934 119.242 120.200 -0.041 0.000 2.070 81 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 81 E C 1.938 178.661 176.600 0.205 0.000 1.004 81 E CA 2.117 58.666 56.400 0.247 0.000 0.805 81 E CB -0.102 29.839 29.700 0.402 0.000 0.744 81 E HN 0.621 nan 8.360 nan 0.000 0.451 82 T N 1.339 116.003 114.554 0.184 0.000 2.867 82 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 82 T C 1.754 176.516 174.700 0.104 0.000 1.057 82 T CA 0.910 63.127 62.100 0.194 0.000 1.136 82 T CB -0.222 68.712 68.868 0.109 0.000 0.874 82 T HN 0.131 nan 8.240 nan 0.000 0.466 83 L N 0.273 121.405 121.223 -0.153 0.000 2.191 83 L HA -0.027 4.313 4.340 -0.000 0.000 0.212 83 L C 1.061 177.589 176.870 -0.569 0.000 1.103 83 L CA 1.613 56.200 54.840 -0.421 0.000 0.769 83 L CB -0.479 41.147 42.059 -0.722 0.000 0.908 83 L HN 0.281 nan 8.230 nan 0.000 0.438 84 Y N -1.153 119.118 120.300 -0.048 0.000 2.555 84 Y HA 0.335 4.885 4.550 -0.000 0.000 0.259 84 Y C 0.817 176.686 175.900 -0.051 0.000 1.179 84 Y CA -0.649 57.421 58.100 -0.051 0.000 1.230 84 Y CB -0.168 38.255 38.460 -0.062 0.000 1.146 84 Y HN 0.239 nan 8.280 nan 0.000 0.526 85 Q N 0.527 120.344 119.800 0.029 0.000 2.180 85 Q HA 0.486 4.826 4.340 -0.000 0.000 0.241 85 Q C -0.533 175.112 176.000 -0.591 0.000 0.970 85 Q CA -0.793 54.923 55.803 -0.146 0.000 0.919 85 Q CB 1.743 30.494 28.738 0.023 0.000 1.222 85 Q HN 0.137 nan 8.270 nan 0.000 0.482 86 K N -0.106 119.875 120.400 -0.698 0.000 2.395 86 K HA 0.660 4.980 4.320 -0.000 0.000 0.247 86 K C -0.973 175.118 176.600 -0.847 0.000 0.973 86 K CA -0.722 55.115 56.287 -0.750 0.000 0.828 86 K CB 1.902 34.214 32.500 -0.314 0.000 1.272 86 K HN 0.639 nan 8.250 nan 0.000 0.439 87 A N 0.704 123.177 122.820 -0.577 0.000 2.280 87 A HA 0.081 4.401 4.320 -0.000 0.000 0.268 87 A C 0.415 177.950 177.584 -0.081 0.000 1.111 87 A CA -0.110 51.828 52.037 -0.164 0.000 0.814 87 A CB 0.036 19.058 19.000 0.037 0.000 1.093 87 A HN 0.836 nan 8.150 nan 0.000 0.498 88 D N 0.112 120.521 120.400 0.016 0.000 2.218 88 D HA -0.142 4.498 4.640 -0.000 0.000 0.204 88 D C 0.794 177.102 176.300 0.012 0.000 0.976 88 D CA 1.704 55.724 54.000 0.034 0.000 0.853 88 D CB -0.164 40.685 40.800 0.083 0.000 0.939 88 D HN 0.714 nan 8.370 nan 0.000 0.481 89 D N -0.913 119.489 120.400 0.004 0.000 2.336 89 D HA 0.088 4.727 4.640 -0.000 0.000 0.229 89 D C 1.558 177.848 176.300 -0.017 0.000 1.061 89 D CA 0.728 54.728 54.000 0.001 0.000 0.875 89 D CB -0.076 40.728 40.800 0.008 0.000 0.904 89 D HN 0.215 nan 8.370 nan 0.000 0.525 90 G N 0.315 109.090 108.800 -0.041 0.000 2.225 90 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.254 90 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.254 90 G C 0.330 175.187 174.900 -0.072 0.000 0.988 90 G CA -0.113 44.954 45.100 -0.054 0.000 0.625 90 G HN 0.453 nan 8.290 nan 0.000 0.527 91 R N 1.318 121.778 120.500 -0.066 0.000 2.442 91 R HA 0.372 4.712 4.340 -0.000 0.000 0.291 91 R C -2.475 173.755 176.300 -0.117 0.000 1.069 91 R CA -1.431 54.633 56.100 -0.060 0.000 1.022 91 R CB 0.447 30.735 30.300 -0.020 0.000 0.976 91 R HN 0.147 nan 8.270 nan 0.000 0.443 92 P HA -0.038 nan 4.420 nan 0.000 0.268 92 P C 0.183 177.453 177.300 -0.050 0.000 1.204 92 P CA 0.014 63.038 63.100 -0.126 0.000 0.768 92 P CB 0.338 32.002 31.700 -0.061 0.000 0.842 93 F N 4.233 124.142 119.950 -0.068 0.000 2.115 93 F HA -0.145 4.381 4.527 -0.000 0.000 0.300 93 F C -0.476 175.267 175.800 -0.094 0.000 1.092 93 F CA 1.766 59.714 58.000 -0.087 0.000 1.245 93 F CB -2.713 36.224 39.000 -0.106 0.000 0.995 93 F HN 0.438 nan 8.300 nan 0.000 0.481 94 P HA -0.216 nan 4.420 nan 0.000 0.216 94 P C 1.730 179.038 177.300 0.013 0.000 1.150 94 P CA 1.752 64.850 63.100 -0.003 0.000 0.837 94 P CB -0.174 31.487 31.700 -0.064 0.000 0.786 95 Q N -0.285 119.526 119.800 0.018 0.000 2.119 95 Q HA -0.123 4.217 4.340 -0.000 0.000 0.201 95 Q C 1.874 177.892 176.000 0.031 0.000 0.972 95 Q CA 1.409 57.222 55.803 0.017 0.000 0.847 95 Q CB -0.429 28.314 28.738 0.008 0.000 0.903 95 Q HN 0.018 nan 8.270 nan 0.000 0.433 96 V N 1.073 121.022 119.914 0.059 0.000 2.287 96 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 96 V C 2.290 178.404 176.094 0.034 0.000 1.053 96 V CA 1.876 64.213 62.300 0.063 0.000 1.027 96 V CB -0.532 31.368 31.823 0.128 0.000 0.646 96 V HN 0.399 nan 8.190 nan 0.000 0.447 97 I N -0.391 120.195 120.570 0.026 0.000 2.163 97 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 97 I C 2.567 178.695 176.117 0.018 0.000 1.085 97 I CA 1.801 63.106 61.300 0.009 0.000 1.347 97 I CB -0.468 37.528 38.000 -0.005 0.000 1.044 97 I HN 0.267 nan 8.210 nan 0.000 0.408 98 K N 0.651 121.062 120.400 0.019 0.000 2.097 98 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 98 K C 2.228 178.839 176.600 0.018 0.000 1.049 98 K CA 1.769 58.068 56.287 0.020 0.000 0.933 98 K CB -0.260 32.250 32.500 0.017 0.000 0.717 98 K HN 0.415 nan 8.250 nan 0.000 0.442 99 S N 1.252 116.962 115.700 0.017 0.000 2.442 99 S HA -0.106 4.364 4.470 -0.000 0.000 0.236 99 S C 1.465 176.073 174.600 0.014 0.000 1.007 99 S CA 0.970 59.179 58.200 0.015 0.000 0.965 99 S CB -0.090 63.120 63.200 0.016 0.000 0.773 99 S HN 0.219 nan 8.310 nan 0.000 0.504 100 K N 0.671 121.080 120.400 0.016 0.000 2.410 100 K HA 0.334 4.653 4.320 -0.000 0.000 0.200 100 K C 1.062 177.671 176.600 0.015 0.000 1.023 100 K CA 0.311 56.607 56.287 0.015 0.000 1.149 100 K CB 0.107 32.617 32.500 0.018 0.000 0.859 100 K HN 0.510 nan 8.250 nan 0.000 0.514 101 G N 0.973 109.782 108.800 0.015 0.000 2.141 101 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.242 101 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.242 101 G C 0.266 175.175 174.900 0.015 0.000 0.982 101 G CA -0.164 44.943 45.100 0.013 0.000 0.662 101 G HN 0.477 nan 8.290 nan 0.000 0.527 102 G N -0.994 107.820 108.800 0.023 0.000 2.410 102 G HA2 0.685 4.645 3.960 -0.000 0.000 0.330 102 G HA3 0.685 4.645 3.960 -0.000 0.000 0.330 102 G C -0.083 174.851 174.900 0.057 0.000 1.142 102 G CA -0.111 45.010 45.100 0.034 0.000 0.902 102 G HN 0.856 nan 8.290 nan 0.000 0.491 103 V N 1.106 121.077 119.914 0.094 0.000 2.546 103 V HA 0.237 4.357 4.120 -0.000 0.000 0.284 103 V C 0.356 176.606 176.094 0.260 0.000 1.050 103 V CA -0.580 61.820 62.300 0.167 0.000 0.981 103 V CB 1.522 33.456 31.823 0.185 0.000 0.990 103 V HN 0.468 nan 8.190 nan 0.000 0.474 104 V N 3.986 123.975 119.914 0.125 0.000 2.461 104 V HA 0.655 4.775 4.120 -0.000 0.000 0.275 104 V C 0.787 176.651 176.094 -0.384 0.000 1.047 104 V CA 0.067 62.334 62.300 -0.056 0.000 0.955 104 V CB 1.142 32.906 31.823 -0.098 0.000 0.988 104 V HN 1.017 nan 8.190 nan 0.000 0.471 105 G N 3.707 112.001 108.800 -0.843 0.000 2.453 105 G HA2 0.719 4.679 3.960 -0.000 0.000 0.323 105 G HA3 0.719 4.679 3.960 -0.000 0.000 0.323 105 G C -1.547 172.863 174.900 -0.816 0.000 1.198 105 G CA -0.557 43.500 45.100 -1.739 0.000 0.959 105 G HN 0.591 nan 8.290 nan 0.000 0.482 106 I N 0.259 120.427 120.570 -0.670 0.000 2.499 106 I HA 0.440 4.610 4.170 -0.000 0.000 0.288 106 I C -0.182 175.746 176.117 -0.315 0.000 1.048 106 I CA -1.282 59.707 61.300 -0.519 0.000 1.062 106 I CB 1.908 39.425 38.000 -0.805 0.000 1.238 106 I HN 0.338 nan 8.210 nan 0.000 0.426 107 K N 6.400 126.683 120.400 -0.196 0.000 2.322 107 K HA 0.314 4.634 4.320 -0.000 0.000 0.283 107 K C 0.272 176.846 176.600 -0.044 0.000 1.042 107 K CA 0.118 56.373 56.287 -0.054 0.000 0.958 107 K CB 1.104 33.623 32.500 0.031 0.000 0.984 107 K HN 0.630 nan 8.250 nan 0.000 0.473 108 V N -0.142 119.799 119.914 0.046 0.000 3.556 108 V HA 0.092 4.212 4.120 -0.000 0.000 0.287 108 V C 0.222 176.336 176.094 0.033 0.000 1.422 108 V CA -0.024 62.359 62.300 0.139 0.000 1.038 108 V CB -0.423 31.608 31.823 0.346 0.000 0.850 108 V HN 0.794 nan 8.190 nan 0.000 0.437 109 D N 0.786 121.029 120.400 -0.263 0.000 2.360 109 D HA 0.222 4.862 4.640 -0.000 0.000 0.242 109 D C 0.224 176.278 176.300 -0.410 0.000 1.184 109 D CA -0.292 53.222 54.000 -0.811 0.000 0.930 109 D CB 0.745 40.647 40.800 -1.496 0.000 1.161 109 D HN 0.233 nan 8.370 nan 0.000 0.447 110 K N 0.715 120.863 120.400 -0.419 0.000 2.861 110 K HA 0.430 4.750 4.320 -0.000 0.000 0.210 110 K C 0.129 176.621 176.600 -0.180 0.000 1.112 110 K CA -0.324 55.852 56.287 -0.185 0.000 1.076 110 K CB 0.545 32.988 32.500 -0.094 0.000 0.853 110 K HN 0.748 nan 8.250 nan 0.000 0.463 111 G N 0.690 109.340 108.800 -0.250 0.000 2.795 111 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.664 111 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.664 111 G C -0.260 174.535 174.900 -0.176 0.000 1.381 111 G CA -0.539 44.450 45.100 -0.186 0.000 0.853 111 G HN 0.210 nan 8.290 nan 0.000 0.545 112 V N -1.778 118.065 119.914 -0.117 0.000 2.904 112 V HA 0.878 4.998 4.120 -0.000 0.000 0.305 112 V C 0.995 177.062 176.094 -0.044 0.000 1.067 112 V CA 0.082 62.337 62.300 -0.075 0.000 1.044 112 V CB 1.185 32.976 31.823 -0.054 0.000 1.050 112 V HN 2.244 nan 8.190 nan 0.000 0.475 113 V N -0.405 119.497 119.914 -0.020 0.000 2.925 113 V HA 0.738 4.858 4.120 -0.000 0.000 0.311 113 V C -2.735 173.361 176.094 0.004 0.000 1.104 113 V CA -2.271 60.025 62.300 -0.006 0.000 0.954 113 V CB 1.818 33.644 31.823 0.004 0.000 1.022 113 V HN 0.884 nan 8.190 nan 0.000 0.427 114 P HA 0.309 nan 4.420 nan 0.000 0.271 114 P C -0.765 176.544 177.300 0.015 0.000 1.216 114 P CA -0.082 63.023 63.100 0.008 0.000 0.771 114 P CB 1.152 32.856 31.700 0.006 0.000 0.864 115 L N 2.764 123.997 121.223 0.017 0.000 2.255 115 L HA 0.369 4.709 4.340 -0.000 0.000 0.289 115 L C 1.038 177.920 176.870 0.020 0.000 1.046 115 L CA -0.802 54.050 54.840 0.021 0.000 0.816 115 L CB 0.816 42.889 42.059 0.023 0.000 1.197 115 L HN 0.427 nan 8.230 nan 0.000 0.427 116 A N 2.704 125.535 122.820 0.019 0.000 2.531 116 A HA 0.423 4.743 4.320 -0.000 0.000 0.236 116 A C 1.296 178.891 177.584 0.020 0.000 1.062 116 A CA 0.682 52.730 52.037 0.018 0.000 0.760 116 A CB 0.032 19.042 19.000 0.016 0.000 0.995 116 A HN 1.130 nan 8.150 nan 0.000 0.501 117 G N 1.043 109.855 108.800 0.021 0.000 2.159 117 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.256 117 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.256 117 G C 0.456 175.374 174.900 0.030 0.000 0.977 117 G CA 1.275 46.389 45.100 0.023 0.000 0.652 117 G HN 2.266 nan 8.290 nan 0.000 0.531 118 T N -2.855 111.717 114.554 0.031 0.000 2.940 118 T HA 0.561 4.911 4.350 -0.000 0.000 0.288 118 T C 0.105 174.828 174.700 0.039 0.000 1.045 118 T CA -0.124 61.999 62.100 0.039 0.000 1.018 118 T CB 1.876 70.763 68.868 0.033 0.000 1.151 118 T HN 0.262 nan 8.240 nan 0.000 0.529 119 N N 0.172 118.901 118.700 0.048 0.000 3.124 119 N HA 0.339 5.079 4.740 -0.000 0.000 0.284 119 N C 1.169 176.687 175.510 0.014 0.000 1.209 119 N CA 0.246 53.315 53.050 0.032 0.000 1.149 119 N CB -0.871 37.633 38.487 0.028 0.000 1.434 119 N HN 1.150 nan 8.380 nan 0.000 0.529 120 G N 1.393 110.200 108.800 0.013 0.000 2.198 120 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 120 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 120 G C -0.198 174.706 174.900 0.008 0.000 1.025 120 G CA 0.106 45.210 45.100 0.007 0.000 0.769 120 G HN 0.605 nan 8.290 nan 0.000 0.507 121 E N -0.000 120.208 120.200 0.013 0.000 2.314 121 E HA 0.639 4.989 4.350 -0.000 0.000 0.262 121 E C 0.717 177.324 176.600 0.013 0.000 1.093 121 E CA 0.163 56.570 56.400 0.013 0.000 0.908 121 E CB 1.049 30.760 29.700 0.019 0.000 1.091 121 E HN 0.451 nan 8.360 nan 0.000 0.425 122 T N -2.019 112.543 114.554 0.012 0.000 2.865 122 T HA 0.550 4.900 4.350 -0.000 0.000 0.294 122 T C -0.233 174.481 174.700 0.024 0.000 1.119 122 T CA -0.792 61.316 62.100 0.013 0.000 1.007 122 T CB 1.965 70.834 68.868 0.002 0.000 1.225 122 T HN 0.385 nan 8.240 nan 0.000 0.515 123 T N -0.596 113.977 114.554 0.032 0.000 2.773 123 T HA 0.724 5.073 4.350 -0.000 0.000 0.278 123 T C -1.062 173.674 174.700 0.060 0.000 1.011 123 T CA -0.436 61.700 62.100 0.060 0.000 1.014 123 T CB 1.661 70.572 68.868 0.071 0.000 1.293 123 T HN 0.860 nan 8.240 nan 0.000 0.554 124 T N 1.899 116.529 114.554 0.126 0.000 2.876 124 T HA 0.560 4.910 4.350 -0.000 0.000 0.289 124 T C -0.746 174.040 174.700 0.143 0.000 1.014 124 T CA -0.726 61.403 62.100 0.049 0.000 0.986 124 T CB 1.596 70.443 68.868 -0.035 0.000 1.021 124 T HN 0.727 nan 8.240 nan 0.000 0.458 125 Q N 0.691 120.468 119.800 -0.039 0.000 2.240 125 Q HA 0.778 5.118 4.340 -0.000 0.000 0.260 125 Q C 0.509 176.446 176.000 -0.105 0.000 1.018 125 Q CA -0.981 54.853 55.803 0.052 0.000 0.898 125 Q CB 1.433 30.185 28.738 0.022 0.000 1.301 125 Q HN 0.864 nan 8.270 nan 0.000 0.469 126 G N -0.329 108.559 108.800 0.146 0.000 2.559 126 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.202 126 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.202 126 G C 0.378 175.542 174.900 0.440 0.000 0.992 126 G CA 0.008 45.199 45.100 0.150 0.000 0.764 126 G HN 0.488 nan 8.290 nan 0.000 0.525 127 L N 0.712 122.197 121.223 0.437 0.000 2.240 127 L HA 0.183 4.523 4.340 -0.000 0.000 0.211 127 L C 0.526 177.502 176.870 0.177 0.000 1.106 127 L CA 0.313 55.325 54.840 0.287 0.000 0.793 127 L CB -0.291 41.875 42.059 0.179 0.000 0.927 127 L HN 0.052 nan 8.230 nan 0.000 0.446 128 D N 1.327 121.813 120.400 0.143 0.000 2.472 128 D HA 0.184 4.824 4.640 -0.000 0.000 0.248 128 D C 1.258 177.608 176.300 0.083 0.000 1.174 128 D CA 1.171 55.226 54.000 0.092 0.000 0.883 128 D CB 0.739 41.580 40.800 0.069 0.000 1.149 128 D HN 0.297 nan 8.370 nan 0.000 0.488 129 G N 2.085 110.923 108.800 0.063 0.000 2.187 129 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.261 129 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.261 129 G C 1.009 175.948 174.900 0.065 0.000 1.000 129 G CA 0.553 45.681 45.100 0.047 0.000 0.718 129 G HN 0.513 nan 8.290 nan 0.000 0.519 130 L N 1.037 122.324 121.223 0.106 0.000 2.083 130 L HA 0.108 4.448 4.340 -0.000 0.000 0.209 130 L C 2.713 179.648 176.870 0.109 0.000 1.083 130 L CA 3.024 57.953 54.840 0.149 0.000 0.752 130 L CB -0.789 41.399 42.059 0.214 0.000 0.899 130 L HN 0.386 nan 8.230 nan 0.000 0.433 131 S N -0.741 115.002 115.700 0.071 0.000 2.348 131 S HA -0.217 4.252 4.470 -0.000 0.000 0.221 131 S C 1.867 176.485 174.600 0.030 0.000 1.033 131 S CA 1.569 59.797 58.200 0.048 0.000 1.010 131 S CB -0.224 62.995 63.200 0.032 0.000 0.891 131 S HN 0.589 nan 8.310 nan 0.000 0.442 132 E N 0.937 121.145 120.200 0.012 0.000 2.110 132 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 132 E C 2.349 178.913 176.600 -0.060 0.000 0.988 132 E CA 1.081 57.471 56.400 -0.018 0.000 0.804 132 E CB -0.191 29.495 29.700 -0.022 0.000 0.745 132 E HN 0.480 nan 8.360 nan 0.000 0.458 133 R N -0.380 120.081 120.500 -0.064 0.000 2.081 133 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 133 R C 2.410 178.595 176.300 -0.192 0.000 1.131 133 R CA 1.417 57.387 56.100 -0.216 0.000 0.960 133 R CB -0.671 29.582 30.300 -0.079 0.000 0.856 133 R HN 0.252 nan 8.270 nan 0.000 0.436 134 C N 0.171 119.515 119.300 0.073 0.000 2.429 134 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 134 C C 2.948 177.997 174.990 0.099 0.000 1.262 134 C CA 0.787 59.914 59.018 0.181 0.000 1.733 134 C CB -0.952 26.877 27.740 0.148 0.000 2.010 134 C HN 0.605 nan 8.230 nan 0.000 0.483 135 A N -0.174 122.666 122.820 0.033 0.000 1.902 135 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 135 A C 2.062 179.652 177.584 0.010 0.000 1.181 135 A CA 2.172 54.222 52.037 0.022 0.000 0.623 135 A CB -0.642 18.362 19.000 0.005 0.000 0.818 135 A HN 0.597 nan 8.150 nan 0.000 0.443 136 Q N -1.261 118.508 119.800 -0.052 0.000 2.046 136 Q HA -0.150 4.189 4.340 -0.000 0.000 0.200 136 Q C 1.734 177.746 176.000 0.021 0.000 0.975 136 Q CA 1.921 57.684 55.803 -0.066 0.000 0.836 136 Q CB -0.548 28.082 28.738 -0.179 0.000 0.896 136 Q HN 0.682 nan 8.270 nan 0.000 0.428 137 Y N 0.334 120.674 120.300 0.067 0.000 2.181 137 Y HA -0.141 4.409 4.550 -0.000 0.000 0.288 137 Y C 2.202 178.099 175.900 -0.006 0.000 1.146 137 Y CA 1.496 59.610 58.100 0.022 0.000 1.164 137 Y CB -0.606 37.855 38.460 0.002 0.000 0.982 137 Y HN 0.119 nan 8.280 nan 0.000 0.515 138 K N 1.154 121.655 120.400 0.168 0.000 2.002 138 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 138 K C 2.136 178.778 176.600 0.069 0.000 1.048 138 K CA 1.918 58.262 56.287 0.095 0.000 0.930 138 K CB -0.372 32.173 32.500 0.077 0.000 0.714 138 K HN 0.182 nan 8.250 nan 0.000 0.438 139 K N -0.010 120.429 120.400 0.065 0.000 2.160 139 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 139 K C 0.341 176.976 176.600 0.058 0.000 1.047 139 K CA 1.941 58.259 56.287 0.051 0.000 0.930 139 K CB -0.098 32.427 32.500 0.042 0.000 0.720 139 K HN 0.196 nan 8.250 nan 0.000 0.450 140 D N -1.046 119.404 120.400 0.083 0.000 2.336 140 D HA 0.106 4.746 4.640 -0.000 0.000 0.228 140 D C 0.793 177.095 176.300 0.002 0.000 1.120 140 D CA 0.827 54.870 54.000 0.072 0.000 0.839 140 D CB 0.865 41.760 40.800 0.157 0.000 0.932 140 D HN 0.542 nan 8.370 nan 0.000 0.509 141 G N 0.122 108.928 108.800 0.009 0.000 2.218 141 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.216 141 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.216 141 G C 0.529 175.409 174.900 -0.034 0.000 0.994 141 G CA -0.058 45.031 45.100 -0.017 0.000 0.637 141 G HN 0.559 nan 8.290 nan 0.000 0.505 142 A N 0.281 123.075 122.820 -0.043 0.000 2.331 142 A HA 0.646 4.966 4.320 -0.000 0.000 0.283 142 A C 0.691 178.266 177.584 -0.015 0.000 1.142 142 A CA 0.536 52.517 52.037 -0.094 0.000 0.812 142 A CB 0.523 19.418 19.000 -0.174 0.000 1.074 142 A HN 0.117 nan 8.150 nan 0.000 0.497 143 D N 0.259 120.668 120.400 0.016 0.000 2.479 143 D HA 0.209 4.849 4.640 -0.000 0.000 0.216 143 D C -0.310 176.117 176.300 0.211 0.000 1.110 143 D CA 0.841 54.911 54.000 0.117 0.000 0.841 143 D CB 0.401 41.292 40.800 0.151 0.000 1.040 143 D HN 0.552 nan 8.370 nan 0.000 0.505 144 F N 0.043 119.994 119.950 0.002 0.000 2.664 144 F HA 0.804 5.331 4.527 -0.000 0.000 0.317 144 F C -1.319 174.495 175.800 0.023 0.000 1.108 144 F CA -1.515 56.491 58.000 0.010 0.000 0.957 144 F CB 1.219 40.218 39.000 -0.002 0.000 1.365 144 F HN -0.186 nan 8.300 nan 0.000 0.475 145 A N 1.527 124.464 122.820 0.195 0.000 2.530 145 A HA 0.841 5.160 4.320 -0.000 0.000 0.288 145 A C -1.651 176.139 177.584 0.343 0.000 1.172 145 A CA -0.968 51.148 52.037 0.132 0.000 0.733 145 A CB 2.161 21.308 19.000 0.245 0.000 1.320 145 A HN 0.895 nan 8.150 nan 0.000 0.419 146 K N 0.358 120.921 120.400 0.271 0.000 2.498 146 K HA 0.428 4.748 4.320 -0.000 0.000 0.254 146 K C -2.296 174.357 176.600 0.088 0.000 0.933 146 K CA -0.429 56.004 56.287 0.242 0.000 0.806 146 K CB 2.033 34.628 32.500 0.158 0.000 1.301 146 K HN 0.767 nan 8.250 nan 0.000 0.432 147 W N 5.431 126.522 121.300 -0.349 0.000 3.042 147 W HA 0.380 5.040 4.660 0.000 0.000 0.337 147 W C -1.671 174.660 176.519 -0.314 0.000 1.086 147 W CA -0.587 56.412 57.345 -0.578 0.000 1.236 147 W CB 1.379 29.917 29.460 -1.537 0.000 1.381 147 W HN 0.658 nan 8.180 nan 0.000 0.472 148 R N 5.135 125.517 120.500 -0.198 0.000 2.338 148 R HA 0.630 4.970 4.340 -0.000 0.000 0.317 148 R C -1.204 175.062 176.300 -0.057 0.000 0.968 148 R CA -0.020 56.039 56.100 -0.069 0.000 0.849 148 R CB 0.962 31.207 30.300 -0.092 0.000 1.128 148 R HN 0.453 nan 8.270 nan 0.000 0.448 149 C N 3.733 123.078 119.300 0.076 0.000 2.435 149 C HA 0.644 5.104 4.460 -0.000 0.000 0.333 149 C C -0.590 174.417 174.990 0.027 0.000 1.202 149 C CA -0.551 58.515 59.018 0.080 0.000 1.830 149 C CB 1.660 29.479 27.740 0.131 0.000 2.326 149 C HN 0.568 nan 8.230 nan 0.000 0.507 150 V N 4.161 124.083 119.914 0.013 0.000 2.531 150 V HA 0.567 4.686 4.120 -0.000 0.000 0.301 150 V C -0.447 175.650 176.094 0.004 0.000 1.034 150 V CA -0.305 61.996 62.300 0.003 0.000 0.865 150 V CB 1.402 33.219 31.823 -0.010 0.000 0.995 150 V HN 0.687 nan 8.190 nan 0.000 0.424 151 L N 3.705 124.927 121.223 -0.001 0.000 2.341 151 L HA 0.718 5.058 4.340 -0.000 0.000 0.267 151 L C -0.460 176.400 176.870 -0.016 0.000 1.009 151 L CA -0.771 54.066 54.840 -0.005 0.000 0.819 151 L CB 2.506 44.561 42.059 -0.007 0.000 1.323 151 L HN 0.540 nan 8.230 nan 0.000 0.425 152 K N 1.622 122.010 120.400 -0.019 0.000 2.371 152 K HA 0.590 4.910 4.320 -0.000 0.000 0.251 152 K C -1.265 175.303 176.600 -0.054 0.000 0.934 152 K CA -0.554 55.714 56.287 -0.031 0.000 0.798 152 K CB 1.939 34.430 32.500 -0.015 0.000 1.204 152 K HN 0.464 nan 8.250 nan 0.000 0.427 153 I N 3.442 123.948 120.570 -0.107 0.000 2.312 153 I HA 0.367 4.536 4.170 -0.000 0.000 0.291 153 I C 0.561 176.627 176.117 -0.086 0.000 1.031 153 I CA -0.051 61.144 61.300 -0.174 0.000 1.293 153 I CB 1.240 38.929 38.000 -0.518 0.000 1.403 153 I HN 0.778 nan 8.210 nan 0.000 0.484 154 G N 4.025 112.799 108.800 -0.044 0.000 2.782 154 G HA2 0.272 4.232 3.960 -0.000 0.000 0.304 154 G HA3 0.272 4.232 3.960 -0.000 0.000 0.304 154 G C 0.114 175.001 174.900 -0.022 0.000 1.315 154 G CA -0.338 44.748 45.100 -0.024 0.000 0.791 154 G HN 0.534 nan 8.290 nan 0.000 0.519 155 E N -0.578 119.577 120.200 -0.076 0.000 2.049 155 E HA -0.166 4.183 4.350 -0.000 0.000 0.198 155 E C 1.085 177.742 176.600 0.094 0.000 1.007 155 E CA 1.759 58.109 56.400 -0.083 0.000 0.809 155 E CB -0.123 29.376 29.700 -0.335 0.000 0.749 155 E HN 0.641 nan 8.360 nan 0.000 0.450 156 H N -0.856 118.220 119.070 0.010 0.000 2.674 156 H HA 0.178 4.734 4.556 -0.000 0.000 0.274 156 H C -0.198 175.136 175.328 0.011 0.000 1.121 156 H CA -0.156 55.899 56.048 0.011 0.000 1.132 156 H CB 0.689 30.457 29.762 0.011 0.000 1.606 156 H HN 0.037 nan 8.280 nan 0.000 0.558 157 T N -1.003 113.605 114.554 0.090 0.000 2.907 157 T HA 0.349 4.699 4.350 -0.000 0.000 0.292 157 T C -3.088 171.625 174.700 0.021 0.000 1.043 157 T CA -2.550 59.579 62.100 0.048 0.000 1.003 157 T CB 2.939 71.819 68.868 0.021 0.000 1.084 157 T HN -0.157 nan 8.240 nan 0.000 0.483 158 P HA 0.230 nan 4.420 nan 0.000 0.276 158 P C 0.156 177.478 177.300 0.037 0.000 1.230 158 P CA -0.243 62.869 63.100 0.020 0.000 0.776 158 P CB 0.855 32.558 31.700 0.005 0.000 0.888 159 S N 2.058 117.782 115.700 0.040 0.000 2.614 159 S HA 0.352 4.821 4.470 -0.000 0.000 0.265 159 S C 1.633 176.250 174.600 0.029 0.000 1.303 159 S CA -0.035 58.190 58.200 0.041 0.000 1.000 159 S CB 0.531 63.757 63.200 0.043 0.000 0.935 159 S HN 0.506 nan 8.310 nan 0.000 0.551 160 A N 0.865 123.700 122.820 0.026 0.000 1.908 160 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 160 A C 2.052 179.646 177.584 0.016 0.000 1.181 160 A CA 1.725 53.773 52.037 0.019 0.000 0.627 160 A CB -1.112 17.898 19.000 0.017 0.000 0.818 160 A HN 0.964 nan 8.150 nan 0.000 0.445 161 L N -0.199 121.035 121.223 0.018 0.000 1.994 161 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 161 L C 2.670 179.551 176.870 0.019 0.000 1.071 161 L CA 2.411 57.262 54.840 0.018 0.000 0.745 161 L CB -0.959 41.112 42.059 0.020 0.000 0.892 161 L HN 0.340 nan 8.230 nan 0.000 0.431 162 A N -0.202 122.630 122.820 0.020 0.000 1.883 162 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 162 A C 2.289 179.881 177.584 0.013 0.000 1.186 162 A CA 2.250 54.298 52.037 0.019 0.000 0.624 162 A CB -0.953 18.059 19.000 0.020 0.000 0.822 162 A HN 0.551 nan 8.150 nan 0.000 0.444 163 I N -0.988 119.587 120.570 0.009 0.000 2.179 163 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 163 I C 2.773 178.887 176.117 -0.005 0.000 1.088 163 I CA 1.665 62.965 61.300 -0.001 0.000 1.357 163 I CB -0.343 37.655 38.000 -0.004 0.000 1.051 163 I HN 0.401 nan 8.210 nan 0.000 0.409 164 M N 0.930 120.531 119.600 0.002 0.000 2.086 164 M HA -0.234 4.246 4.480 -0.000 0.000 0.261 164 M C 2.222 178.523 176.300 0.002 0.000 1.067 164 M CA 2.121 57.422 55.300 0.002 0.000 1.116 164 M CB -0.714 31.891 32.600 0.009 0.000 1.348 164 M HN 0.167 nan 8.290 nan 0.000 0.407 165 E N 0.783 120.989 120.200 0.010 0.000 2.047 165 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 165 E C 1.644 178.251 176.600 0.011 0.000 0.987 165 E CA 1.893 58.303 56.400 0.016 0.000 0.799 165 E CB -0.562 29.154 29.700 0.027 0.000 0.752 165 E HN 0.567 nan 8.360 nan 0.000 0.449 166 N N 0.093 118.801 118.700 0.014 0.000 2.188 166 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 166 N C 1.653 177.146 175.510 -0.028 0.000 1.018 166 N CA 1.326 54.389 53.050 0.021 0.000 0.858 166 N CB -0.212 38.292 38.487 0.028 0.000 0.989 166 N HN 0.320 nan 8.380 nan 0.000 0.426 167 A N 1.296 124.088 122.820 -0.047 0.000 1.898 167 A HA -0.155 4.164 4.320 -0.000 0.000 0.216 167 A C 2.116 179.621 177.584 -0.131 0.000 1.181 167 A CA 1.535 53.517 52.037 -0.092 0.000 0.620 167 A CB -0.703 18.253 19.000 -0.073 0.000 0.819 167 A HN 0.303 nan 8.150 nan 0.000 0.442 168 N N -0.471 118.174 118.700 -0.091 0.000 2.142 168 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 168 N C 1.528 176.899 175.510 -0.232 0.000 1.023 168 N CA 1.498 54.475 53.050 -0.121 0.000 0.852 168 N CB -0.256 38.230 38.487 -0.003 0.000 0.998 168 N HN 0.142 nan 8.380 nan 0.000 0.424 169 V N 0.328 120.148 119.914 -0.155 0.000 2.515 169 V HA -0.070 4.050 4.120 -0.000 0.000 0.250 169 V C 2.001 177.832 176.094 -0.439 0.000 1.058 169 V CA 1.163 63.337 62.300 -0.210 0.000 1.064 169 V CB -0.344 31.470 31.823 -0.015 0.000 0.675 169 V HN 0.355 nan 8.190 nan 0.000 0.461 170 L N -0.066 120.941 121.223 -0.359 0.000 2.083 170 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 170 L C 2.721 179.404 176.870 -0.312 0.000 1.083 170 L CA 1.649 56.264 54.840 -0.374 0.000 0.752 170 L CB -0.729 41.206 42.059 -0.207 0.000 0.899 170 L HN 0.426 nan 8.230 nan 0.000 0.433 171 A N -0.478 122.104 122.820 -0.397 0.000 1.898 171 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 171 A C 2.363 179.624 177.584 -0.539 0.000 1.181 171 A CA 1.082 52.821 52.037 -0.498 0.000 0.620 171 A CB -0.340 18.215 19.000 -0.741 0.000 0.819 171 A HN 0.220 nan 8.150 nan 0.000 0.442 172 R N -1.288 118.873 120.500 -0.566 0.000 2.073 172 R HA -0.162 4.177 4.340 -0.000 0.000 0.234 172 R C 2.109 178.248 176.300 -0.269 0.000 1.134 172 R CA 1.837 57.739 56.100 -0.330 0.000 0.952 172 R CB -1.190 28.974 30.300 -0.227 0.000 0.850 172 R HN 0.791 nan 8.270 nan 0.000 0.433 173 Y N 1.092 121.069 120.300 -0.538 0.000 2.165 173 Y HA -0.186 4.363 4.550 -0.000 0.000 0.286 173 Y C 2.175 177.911 175.900 -0.272 0.000 1.155 173 Y CA 1.458 59.239 58.100 -0.531 0.000 1.164 173 Y CB -0.551 37.247 38.460 -1.103 0.000 0.978 173 Y HN 0.045 nan 8.280 nan 0.000 0.513 174 A N -0.285 122.145 122.820 -0.651 0.000 1.902 174 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 174 A C 2.541 179.928 177.584 -0.329 0.000 1.181 174 A CA 2.068 53.751 52.037 -0.589 0.000 0.623 174 A CB -1.532 17.280 19.000 -0.314 0.000 0.818 174 A HN 0.574 nan 8.150 nan 0.000 0.443 175 S N -0.354 115.219 115.700 -0.211 0.000 2.348 175 S HA -0.145 4.325 4.470 -0.000 0.000 0.221 175 S C 1.926 176.478 174.600 -0.079 0.000 1.033 175 S CA 1.542 59.692 58.200 -0.083 0.000 1.010 175 S CB -0.544 62.650 63.200 -0.009 0.000 0.891 175 S HN 0.479 nan 8.310 nan 0.000 0.442 176 I N 0.980 121.489 120.570 -0.101 0.000 2.208 176 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 176 I C 2.617 178.699 176.117 -0.060 0.000 1.097 176 I CA 1.047 62.315 61.300 -0.053 0.000 1.363 176 I CB -0.611 37.376 38.000 -0.022 0.000 1.051 176 I HN 0.428 nan 8.210 nan 0.000 0.413 177 C N 0.391 119.603 119.300 -0.147 0.000 2.413 177 C HA -0.197 4.263 4.460 -0.000 0.000 0.277 177 C C 2.841 177.800 174.990 -0.051 0.000 1.228 177 C CA 0.939 59.890 59.018 -0.112 0.000 1.731 177 C CB -1.156 26.427 27.740 -0.262 0.000 2.042 177 C HN 0.521 nan 8.230 nan 0.000 0.468 178 Q N -0.163 119.601 119.800 -0.061 0.000 2.226 178 Q HA -0.198 4.141 4.340 -0.000 0.000 0.204 178 Q C 2.156 178.160 176.000 0.008 0.000 0.975 178 Q CA 1.003 56.805 55.803 -0.002 0.000 0.866 178 Q CB -0.271 28.482 28.738 0.025 0.000 0.915 178 Q HN 0.678 nan 8.270 nan 0.000 0.440 179 Q N 0.091 119.891 119.800 -0.001 0.000 2.369 179 Q HA -0.005 4.335 4.340 -0.000 0.000 0.206 179 Q C 0.683 176.690 176.000 0.012 0.000 0.963 179 Q CA 0.724 56.531 55.803 0.006 0.000 0.894 179 Q CB 0.210 28.953 28.738 0.008 0.000 0.965 179 Q HN 0.415 nan 8.270 nan 0.000 0.475 180 N N -0.785 117.925 118.700 0.018 0.000 2.282 180 N HA 0.116 4.856 4.740 -0.000 0.000 0.240 180 N C 0.336 175.869 175.510 0.038 0.000 1.182 180 N CA 0.572 53.640 53.050 0.029 0.000 0.874 180 N CB 1.470 39.982 38.487 0.041 0.000 1.126 180 N HN 0.234 nan 8.380 nan 0.000 0.516 181 G N 1.196 110.016 108.800 0.035 0.000 2.153 181 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.252 181 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.252 181 G C -0.081 174.856 174.900 0.061 0.000 0.994 181 G CA -0.063 45.064 45.100 0.045 0.000 0.698 181 G HN 0.253 nan 8.290 nan 0.000 0.521 182 I N 0.887 121.493 120.570 0.059 0.000 2.354 182 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 182 I C 0.772 176.930 176.117 0.069 0.000 0.989 182 I CA -1.141 60.205 61.300 0.076 0.000 1.188 182 I CB 1.609 39.654 38.000 0.075 0.000 1.342 182 I HN -0.142 nan 8.210 nan 0.000 0.457 183 V N 9.311 129.295 119.914 0.118 0.000 2.470 183 V HA 0.187 4.307 4.120 -0.000 0.000 0.276 183 V C -1.921 174.238 176.094 0.108 0.000 1.040 183 V CA -1.082 61.276 62.300 0.097 0.000 1.008 183 V CB 0.945 32.825 31.823 0.094 0.000 0.990 183 V HN 0.573 nan 8.190 nan 0.000 0.477 184 P HA 0.407 nan 4.420 nan 0.000 0.296 184 P C -0.713 176.663 177.300 0.126 0.000 1.306 184 P CA -0.390 62.709 63.100 -0.002 0.000 0.818 184 P CB 1.385 32.836 31.700 -0.414 0.000 0.969 185 I N 3.640 124.384 120.570 0.291 0.000 2.304 185 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 185 I C 0.309 176.582 176.117 0.261 0.000 1.018 185 I CA -0.959 60.459 61.300 0.196 0.000 1.260 185 I CB 1.539 39.654 38.000 0.191 0.000 1.390 185 I HN 0.014 nan 8.210 nan 0.000 0.475 186 V N 6.737 126.736 119.914 0.142 0.000 2.385 186 V HA 0.135 4.255 4.120 -0.000 0.000 0.269 186 V C 0.382 176.501 176.094 0.041 0.000 1.043 186 V CA -0.325 62.041 62.300 0.109 0.000 0.906 186 V CB 1.009 32.819 31.823 -0.021 0.000 0.995 186 V HN 0.716 nan 8.190 nan 0.000 0.467 187 E N 8.266 128.505 120.200 0.065 0.000 2.256 187 E HA 0.345 4.694 4.350 -0.000 0.000 0.243 187 E C -2.564 174.061 176.600 0.042 0.000 0.925 187 E CA -1.914 54.513 56.400 0.046 0.000 0.748 187 E CB 1.642 31.378 29.700 0.059 0.000 1.206 187 E HN 0.459 nan 8.360 nan 0.000 0.428 188 P HA 0.183 nan 4.420 nan 0.000 0.220 188 P C -0.844 176.464 177.300 0.013 0.000 1.828 188 P CA -0.328 62.776 63.100 0.006 0.000 1.159 188 P CB 0.242 31.923 31.700 -0.031 0.000 1.758 189 E N 3.530 123.744 120.200 0.023 0.000 2.290 189 E HA 0.218 4.568 4.350 -0.000 0.000 0.277 189 E C -0.628 175.979 176.600 0.012 0.000 1.035 189 E CA -0.526 55.889 56.400 0.025 0.000 0.873 189 E CB 0.438 30.155 29.700 0.029 0.000 1.029 189 E HN 0.363 nan 8.360 nan 0.000 0.419 190 I N 6.572 127.149 120.570 0.011 0.000 2.307 190 I HA 0.146 4.316 4.170 -0.000 0.000 0.289 190 I C 0.162 176.274 176.117 -0.009 0.000 1.021 190 I CA -0.631 60.664 61.300 -0.007 0.000 1.224 190 I CB 0.730 38.722 38.000 -0.013 0.000 1.376 190 I HN 0.494 nan 8.210 nan 0.000 0.470 191 L N 8.517 129.729 121.223 -0.019 0.000 2.499 191 L HA 0.072 4.411 4.340 -0.000 0.000 0.281 191 L C -1.086 175.762 176.870 -0.038 0.000 1.234 191 L CA -0.832 53.990 54.840 -0.031 0.000 0.839 191 L CB 0.150 42.194 42.059 -0.025 0.000 1.104 191 L HN 0.467 nan 8.230 nan 0.000 0.500 192 P HA 0.036 nan 4.420 nan 0.000 0.255 192 P C -0.473 176.707 177.300 -0.200 0.000 1.248 192 P CA -0.108 62.872 63.100 -0.200 0.000 0.807 192 P CB 0.171 31.566 31.700 -0.509 0.000 1.150 193 D N 1.344 121.684 120.400 -0.101 0.000 2.458 193 D HA 0.372 5.012 4.640 -0.000 0.000 0.243 193 D C 1.400 177.781 176.300 0.135 0.000 1.146 193 D CA 1.450 55.453 54.000 0.005 0.000 0.877 193 D CB 0.121 40.936 40.800 0.024 0.000 1.176 193 D HN 0.249 nan 8.370 nan 0.000 0.461 194 G N 1.959 110.811 108.800 0.087 0.000 2.381 194 G HA2 0.032 3.991 3.960 -0.000 0.000 0.672 194 G HA3 0.032 3.991 3.960 -0.000 0.000 0.672 194 G C -0.529 174.348 174.900 -0.038 0.000 1.324 194 G CA -0.245 44.921 45.100 0.111 0.000 0.975 194 G HN 0.488 nan 8.290 nan 0.000 0.593 195 D N -0.842 119.556 120.400 -0.002 0.000 2.424 195 D HA 0.099 4.739 4.640 -0.000 0.000 0.220 195 D C 0.974 177.231 176.300 -0.071 0.000 1.150 195 D CA 0.166 54.130 54.000 -0.060 0.000 0.831 195 D CB -0.658 40.141 40.800 -0.002 0.000 0.981 195 D HN 0.845 nan 8.370 nan 0.000 0.500 196 H N 0.142 119.229 119.070 0.028 0.000 2.757 196 H HA 0.283 4.839 4.556 -0.000 0.000 0.370 196 H C -0.039 175.315 175.328 0.044 0.000 1.172 196 H CA -0.141 55.924 56.048 0.029 0.000 1.426 196 H CB 0.603 30.376 29.762 0.018 0.000 1.438 196 H HN 0.074 nan 8.280 nan 0.000 0.612 197 D N 1.070 121.546 120.400 0.127 0.000 2.506 197 D HA 0.010 4.649 4.640 -0.000 0.000 0.272 197 D C 1.375 177.706 176.300 0.053 0.000 1.214 197 D CA -0.870 53.194 54.000 0.107 0.000 1.067 197 D CB 0.753 41.663 40.800 0.184 0.000 1.117 197 D HN 0.429 nan 8.370 nan 0.000 0.578 198 L N -0.060 121.073 121.223 -0.152 0.000 2.017 198 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 198 L C 2.251 179.082 176.870 -0.065 0.000 1.073 198 L CA 2.224 56.880 54.840 -0.307 0.000 0.745 198 L CB -0.954 40.570 42.059 -0.892 0.000 0.894 198 L HN 0.666 nan 8.230 nan 0.000 0.432 199 K N -1.070 119.324 120.400 -0.010 0.000 2.147 199 K HA -0.240 4.080 4.320 -0.000 0.000 0.205 199 K C 2.229 178.883 176.600 0.091 0.000 1.049 199 K CA 1.482 57.794 56.287 0.041 0.000 0.936 199 K CB -0.439 32.074 32.500 0.022 0.000 0.722 199 K HN 0.163 nan 8.250 nan 0.000 0.446 200 R N 1.382 121.939 120.500 0.094 0.000 2.066 200 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 200 R C 2.307 178.679 176.300 0.120 0.000 1.131 200 R CA 1.690 57.854 56.100 0.107 0.000 0.955 200 R CB -1.104 29.267 30.300 0.119 0.000 0.851 200 R HN 0.449 nan 8.270 nan 0.000 0.432 201 C N 0.374 119.750 119.300 0.126 0.000 2.429 201 C HA -0.052 4.407 4.460 -0.000 0.000 0.277 201 C C 2.655 177.694 174.990 0.081 0.000 1.262 201 C CA 1.304 60.370 59.018 0.079 0.000 1.733 201 C CB -0.912 26.901 27.740 0.121 0.000 2.010 201 C HN 0.680 nan 8.230 nan 0.000 0.483 202 Q N -1.405 118.456 119.800 0.102 0.000 2.084 202 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 202 Q C 2.079 178.154 176.000 0.126 0.000 0.978 202 Q CA 2.182 58.052 55.803 0.112 0.000 0.844 202 Q CB -0.488 28.333 28.738 0.139 0.000 0.898 202 Q HN 0.869 nan 8.270 nan 0.000 0.426 203 Y N 0.270 120.591 120.300 0.034 0.000 2.097 203 Y HA -0.260 4.290 4.550 -0.000 0.000 0.282 203 Y C 2.035 177.946 175.900 0.019 0.000 1.152 203 Y CA 1.802 59.919 58.100 0.030 0.000 1.136 203 Y CB -0.346 38.129 38.460 0.024 0.000 0.975 203 Y HN -0.059 nan 8.280 nan 0.000 0.498 204 V N -0.565 119.420 119.914 0.118 0.000 2.407 204 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 204 V C 2.247 178.314 176.094 -0.044 0.000 1.055 204 V CA 2.364 64.671 62.300 0.012 0.000 1.049 204 V CB -1.129 30.711 31.823 0.027 0.000 0.662 204 V HN 0.487 nan 8.190 nan 0.000 0.455 205 T N -0.345 114.202 114.554 -0.011 0.000 2.746 205 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 205 T C 1.811 176.496 174.700 -0.024 0.000 1.039 205 T CA 1.686 63.784 62.100 -0.004 0.000 1.142 205 T CB -0.230 68.656 68.868 0.031 0.000 0.866 205 T HN 0.604 nan 8.240 nan 0.000 0.444 206 E N 0.689 120.860 120.200 -0.049 0.000 2.058 206 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 206 E C 2.418 178.956 176.600 -0.105 0.000 0.997 206 E CA 0.824 57.185 56.400 -0.065 0.000 0.801 206 E CB -0.004 29.646 29.700 -0.085 0.000 0.746 206 E HN 0.229 nan 8.360 nan 0.000 0.450 207 K N 0.556 120.837 120.400 -0.198 0.000 2.057 207 K HA -0.076 4.243 4.320 -0.000 0.000 0.206 207 K C 2.248 178.799 176.600 -0.082 0.000 1.050 207 K CA 0.629 56.810 56.287 -0.176 0.000 0.935 207 K CB -0.679 31.666 32.500 -0.257 0.000 0.715 207 K HN 0.054 nan 8.250 nan 0.000 0.439 208 V N 1.991 121.866 119.914 -0.064 0.000 2.295 208 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 208 V C 2.457 178.535 176.094 -0.026 0.000 1.049 208 V CA 1.461 63.738 62.300 -0.038 0.000 1.024 208 V CB -0.441 31.364 31.823 -0.030 0.000 0.648 208 V HN 0.186 nan 8.190 nan 0.000 0.447 209 L N -0.043 121.179 121.223 -0.001 0.000 2.083 209 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 209 L C 2.699 179.643 176.870 0.123 0.000 1.083 209 L CA 1.435 56.312 54.840 0.060 0.000 0.752 209 L CB -0.807 41.314 42.059 0.103 0.000 0.899 209 L HN 0.379 nan 8.230 nan 0.000 0.433 210 A N 0.127 122.988 122.820 0.068 0.000 1.933 210 A HA -0.141 4.178 4.320 -0.000 0.000 0.218 210 A C 2.538 180.154 177.584 0.053 0.000 1.175 210 A CA 1.668 53.750 52.037 0.074 0.000 0.628 210 A CB -0.553 18.458 19.000 0.019 0.000 0.814 210 A HN 0.397 nan 8.150 nan 0.000 0.444 211 A N -0.625 122.198 122.820 0.006 0.000 1.898 211 A HA 0.049 4.368 4.320 -0.000 0.000 0.216 211 A C 2.221 179.777 177.584 -0.048 0.000 1.181 211 A CA 1.629 53.657 52.037 -0.015 0.000 0.620 211 A CB -0.876 18.109 19.000 -0.025 0.000 0.819 211 A HN 0.348 nan 8.150 nan 0.000 0.442 212 V N -1.389 118.465 119.914 -0.100 0.000 2.295 212 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 212 V C 2.377 178.271 176.094 -0.335 0.000 1.049 212 V CA 2.059 64.212 62.300 -0.245 0.000 1.024 212 V CB -1.002 30.606 31.823 -0.357 0.000 0.648 212 V HN 0.666 nan 8.190 nan 0.000 0.447 213 Y N 0.181 120.462 120.300 -0.032 0.000 2.373 213 Y HA -0.127 4.423 4.550 -0.000 0.000 0.293 213 Y C 2.386 178.281 175.900 -0.009 0.000 1.129 213 Y CA 1.541 59.626 58.100 -0.024 0.000 1.226 213 Y CB -0.332 38.114 38.460 -0.023 0.000 1.000 213 Y HN 0.168 nan 8.280 nan 0.000 0.549 214 K N 0.803 121.254 120.400 0.084 0.000 2.057 214 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 214 K C 2.138 178.758 176.600 0.033 0.000 1.050 214 K CA 1.359 57.681 56.287 0.058 0.000 0.935 214 K CB -0.586 31.937 32.500 0.038 0.000 0.715 214 K HN 0.146 nan 8.250 nan 0.000 0.439 215 A N 0.821 123.644 122.820 0.005 0.000 1.902 215 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 215 A C 2.218 179.828 177.584 0.044 0.000 1.181 215 A CA 1.537 53.593 52.037 0.032 0.000 0.623 215 A CB -0.710 18.266 19.000 -0.040 0.000 0.818 215 A HN 0.314 nan 8.150 nan 0.000 0.443 216 L N -0.522 120.676 121.223 -0.043 0.000 2.083 216 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 216 L C 2.916 179.812 176.870 0.044 0.000 1.083 216 L CA 1.538 56.361 54.840 -0.030 0.000 0.752 216 L CB -0.498 41.519 42.059 -0.070 0.000 0.899 216 L HN 0.543 nan 8.230 nan 0.000 0.433 217 S N -0.155 115.579 115.700 0.057 0.000 2.355 217 S HA -0.186 4.284 4.470 -0.000 0.000 0.222 217 S C 1.607 176.188 174.600 -0.032 0.000 1.031 217 S CA 1.469 59.702 58.200 0.055 0.000 0.993 217 S CB -0.156 63.085 63.200 0.069 0.000 0.859 217 S HN 0.385 nan 8.310 nan 0.000 0.453 218 D N 0.559 120.926 120.400 -0.055 0.000 2.182 218 D HA -0.078 4.562 4.640 -0.000 0.000 0.201 218 D C 1.334 177.341 176.300 -0.489 0.000 0.986 218 D CA 1.093 54.974 54.000 -0.199 0.000 0.847 218 D CB -0.457 40.267 40.800 -0.126 0.000 0.942 218 D HN 0.610 nan 8.370 nan 0.000 0.467 219 H N -0.713 118.159 119.070 -0.329 0.000 2.524 219 H HA 0.077 4.633 4.556 -0.000 0.000 0.280 219 H C -0.142 175.032 175.328 -0.258 0.000 1.018 219 H CA 0.135 55.986 56.048 -0.327 0.000 1.165 219 H CB -0.027 29.640 29.762 -0.158 0.000 1.411 219 H HN 0.401 nan 8.280 nan 0.000 0.569 220 H N -0.585 118.545 119.070 0.100 0.000 2.826 220 H HA -0.126 4.430 4.556 -0.001 0.000 0.306 220 H C -0.122 175.264 175.328 0.097 0.000 1.235 220 H CA -0.099 56.000 56.048 0.084 0.000 1.150 220 H CB -1.499 28.300 29.762 0.063 0.000 1.409 220 H HN 0.221 nan 8.280 nan 0.000 0.420 221 I N 1.012 121.676 120.570 0.157 0.000 2.496 221 I HA -0.036 4.134 4.170 -0.000 0.000 0.285 221 I C 0.936 177.164 176.117 0.185 0.000 1.080 221 I CA -0.293 61.085 61.300 0.129 0.000 1.404 221 I CB -0.186 37.842 38.000 0.046 0.000 1.403 221 I HN 0.214 nan 8.210 nan 0.000 0.539 222 Y N 6.800 127.129 120.300 0.048 0.000 2.613 222 Y HA 0.216 4.765 4.550 -0.001 0.000 0.354 222 Y C 0.872 176.800 175.900 0.047 0.000 1.063 222 Y CA -0.224 57.906 58.100 0.049 0.000 1.384 222 Y CB 0.396 38.878 38.460 0.037 0.000 1.199 222 Y HN 0.511 nan 8.280 nan 0.000 0.517 223 L N 3.157 124.299 121.223 -0.136 0.000 2.079 223 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 223 L C 1.641 178.313 176.870 -0.329 0.000 1.081 223 L CA 1.544 56.295 54.840 -0.149 0.000 0.752 223 L CB -0.221 41.817 42.059 -0.035 0.000 0.896 223 L HN 0.514 nan 8.230 nan 0.000 0.433 224 E N 0.263 120.061 120.200 -0.670 0.000 2.265 224 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 224 E C 1.685 178.007 176.600 -0.462 0.000 0.996 224 E CA 1.019 57.074 56.400 -0.574 0.000 0.832 224 E CB -0.217 29.107 29.700 -0.626 0.000 0.756 224 E HN 0.437 nan 8.360 nan 0.000 0.491 225 G N 0.532 109.007 108.800 -0.541 0.000 3.702 225 G HA2 0.170 4.130 3.960 -0.000 0.000 0.288 225 G HA3 0.170 4.130 3.960 -0.000 0.000 0.288 225 G C -0.102 174.765 174.900 -0.056 0.000 1.193 225 G CA 0.228 45.278 45.100 -0.084 0.000 0.952 225 G HN 0.208 nan 8.290 nan 0.000 0.544 226 T N -2.388 112.097 114.554 -0.114 0.000 2.841 226 T HA 0.766 5.116 4.350 -0.000 0.000 0.296 226 T C -0.926 173.711 174.700 -0.105 0.000 1.166 226 T CA -0.832 61.222 62.100 -0.076 0.000 1.007 226 T CB 2.236 71.074 68.868 -0.050 0.000 1.253 226 T HN -0.035 nan 8.240 nan 0.000 0.511 227 L N 0.716 121.887 121.223 -0.087 0.000 2.393 227 L HA 0.733 5.073 4.340 -0.000 0.000 0.260 227 L C -1.450 175.362 176.870 -0.096 0.000 1.002 227 L CA -1.335 53.427 54.840 -0.131 0.000 0.818 227 L CB 2.271 44.225 42.059 -0.176 0.000 1.369 227 L HN 0.653 nan 8.230 nan 0.000 0.412 228 L N 2.304 123.438 121.223 -0.148 0.000 2.322 228 L HA 0.461 4.801 4.340 -0.000 0.000 0.281 228 L C -0.540 176.218 176.870 -0.187 0.000 1.014 228 L CA -0.096 54.663 54.840 -0.135 0.000 0.815 228 L CB 1.343 43.317 42.059 -0.141 0.000 1.247 228 L HN 0.519 nan 8.230 nan 0.000 0.421 229 K N 7.248 127.583 120.400 -0.109 0.000 2.540 229 K HA 0.529 4.849 4.320 -0.000 0.000 0.218 229 K C -2.778 173.801 176.600 -0.035 0.000 1.017 229 K CA -1.571 54.666 56.287 -0.082 0.000 1.029 229 K CB 1.003 33.500 32.500 -0.005 0.000 1.348 229 K HN 0.423 nan 8.250 nan 0.000 0.508 230 P HA 0.194 nan 4.420 nan 0.000 0.287 230 P C -1.226 176.183 177.300 0.182 0.000 1.292 230 P CA -0.752 62.371 63.100 0.038 0.000 0.879 230 P CB 1.022 32.720 31.700 -0.003 0.000 1.214 231 N N 0.837 119.633 118.700 0.160 0.000 2.503 231 N HA 0.161 4.901 4.740 -0.000 0.000 0.267 231 N C 0.207 175.858 175.510 0.235 0.000 1.214 231 N CA -0.254 52.901 53.050 0.176 0.000 0.959 231 N CB 0.440 38.982 38.487 0.091 0.000 1.142 231 N HN 0.392 nan 8.380 nan 0.000 0.455 232 M N 0.472 120.169 119.600 0.161 0.000 2.163 232 M HA 0.127 4.607 4.480 -0.000 0.000 0.305 232 M C -0.050 176.271 176.300 0.035 0.000 1.166 232 M CA -0.627 54.680 55.300 0.012 0.000 1.132 232 M CB 0.897 33.389 32.600 -0.180 0.000 1.413 232 M HN 0.224 nan 8.290 nan 0.000 0.478 233 V N 1.643 121.565 119.914 0.015 0.000 2.368 233 V HA 0.336 4.455 4.120 -0.000 0.000 0.266 233 V C 0.264 176.349 176.094 -0.016 0.000 1.045 233 V CA -0.154 62.161 62.300 0.024 0.000 0.899 233 V CB 0.268 32.119 31.823 0.046 0.000 1.006 233 V HN 0.996 nan 8.190 nan 0.000 0.470 234 T N 4.278 118.823 114.554 -0.015 0.000 2.865 234 T HA 0.670 5.019 4.350 -0.000 0.000 0.294 234 T C -3.061 171.597 174.700 -0.069 0.000 1.119 234 T CA -2.077 59.988 62.100 -0.059 0.000 1.007 234 T CB 2.655 71.514 68.868 -0.015 0.000 1.225 234 T HN 0.364 nan 8.240 nan 0.000 0.515 235 P HA 0.348 nan 4.420 nan 0.000 0.274 235 P C 0.544 177.731 177.300 -0.189 0.000 1.246 235 P CA -0.075 62.938 63.100 -0.145 0.000 0.795 235 P CB 0.214 31.881 31.700 -0.055 0.000 1.006 236 G N -0.521 107.938 108.800 -0.567 0.000 2.594 236 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.243 236 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.243 236 G C 0.817 175.620 174.900 -0.162 0.000 1.229 236 G CA -0.166 44.527 45.100 -0.677 0.000 0.843 236 G HN 0.600 nan 8.290 nan 0.000 0.578 237 H N 0.874 119.872 119.070 -0.120 0.000 2.422 237 H HA -0.117 4.439 4.556 -0.000 0.000 0.298 237 H C 2.481 177.776 175.328 -0.055 0.000 1.098 237 H CA 0.946 56.960 56.048 -0.056 0.000 1.315 237 H CB 0.363 30.112 29.762 -0.022 0.000 1.382 237 H HN 0.490 nan 8.280 nan 0.000 0.523 238 A N 0.255 123.108 122.820 0.056 0.000 2.379 238 A HA 0.101 4.421 4.320 -0.000 0.000 0.236 238 A C 0.517 178.094 177.584 -0.012 0.000 1.272 238 A CA -0.336 51.712 52.037 0.017 0.000 0.886 238 A CB -0.357 18.654 19.000 0.019 0.000 0.962 238 A HN 0.415 nan 8.150 nan 0.000 0.504 239 C N 1.697 120.977 119.300 -0.034 0.000 2.632 239 C HA 0.330 4.790 4.460 -0.000 0.000 0.415 239 C C 2.217 177.214 174.990 0.012 0.000 1.332 239 C CA 0.734 59.742 59.018 -0.017 0.000 1.874 239 C CB -0.451 27.281 27.740 -0.013 0.000 2.596 239 C HN 0.663 nan 8.230 nan 0.000 0.590 240 T N 1.942 116.499 114.554 0.005 0.000 3.067 240 T HA -0.018 4.332 4.350 -0.000 0.000 0.261 240 T C 0.659 175.344 174.700 -0.025 0.000 1.110 240 T CA 0.585 62.680 62.100 -0.008 0.000 1.113 240 T CB -0.119 68.741 68.868 -0.013 0.000 0.917 240 T HN 0.857 nan 8.240 nan 0.000 0.499 241 Q N 1.454 121.242 119.800 -0.020 0.000 2.288 241 Q HA 0.264 4.604 4.340 -0.000 0.000 0.254 241 Q C -0.792 175.114 176.000 -0.157 0.000 0.932 241 Q CA -0.670 55.062 55.803 -0.119 0.000 0.902 241 Q CB 0.563 29.217 28.738 -0.139 0.000 1.203 241 Q HN 0.082 nan 8.270 nan 0.000 0.415 242 K N 3.173 123.411 120.400 -0.269 0.000 2.123 242 K HA 0.364 4.684 4.320 -0.000 0.000 0.259 242 K C -1.212 175.146 176.600 -0.404 0.000 0.960 242 K CA -0.343 55.829 56.287 -0.192 0.000 0.872 242 K CB 1.034 33.466 32.500 -0.115 0.000 1.079 242 K HN 0.500 nan 8.250 nan 0.000 0.440 243 Y N -0.940 119.332 120.300 -0.046 0.000 2.576 243 Y HA 0.242 4.792 4.550 -0.000 0.000 0.346 243 Y C 0.752 176.597 175.900 -0.092 0.000 1.018 243 Y CA -0.887 57.190 58.100 -0.038 0.000 1.050 243 Y CB 1.848 40.303 38.460 -0.009 0.000 1.280 243 Y HN 0.615 nan 8.280 nan 0.000 0.474 244 S N -1.212 114.548 115.700 0.100 0.000 2.652 244 S HA 0.219 4.688 4.470 -0.000 0.000 0.270 244 S C 0.275 174.858 174.600 -0.028 0.000 1.243 244 S CA -0.402 57.787 58.200 -0.018 0.000 0.999 244 S CB 0.644 63.878 63.200 0.055 0.000 0.973 244 S HN 0.806 nan 8.310 nan 0.000 0.544 245 H N 0.382 119.503 119.070 0.085 0.000 2.456 245 H HA 0.009 4.565 4.556 -0.000 0.000 0.296 245 H C 1.632 176.994 175.328 0.056 0.000 1.079 245 H CA 1.802 57.887 56.048 0.062 0.000 1.322 245 H CB -0.029 29.762 29.762 0.047 0.000 1.388 245 H HN 0.652 nan 8.280 nan 0.000 0.538 246 E N 0.632 120.932 120.200 0.167 0.000 2.150 246 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 246 E C 1.850 178.509 176.600 0.099 0.000 0.985 246 E CA 0.927 57.394 56.400 0.112 0.000 0.814 246 E CB 0.050 29.813 29.700 0.104 0.000 0.752 246 E HN 0.580 nan 8.360 nan 0.000 0.466 247 E N 0.041 120.335 120.200 0.157 0.000 2.072 247 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 247 E C 2.073 178.777 176.600 0.172 0.000 0.982 247 E CA 0.623 57.172 56.400 0.249 0.000 0.803 247 E CB -0.081 29.833 29.700 0.356 0.000 0.755 247 E HN 0.255 nan 8.360 nan 0.000 0.453 248 I N 1.316 121.946 120.570 0.100 0.000 2.226 248 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 248 I C 2.566 178.690 176.117 0.011 0.000 1.100 248 I CA 0.978 62.298 61.300 0.034 0.000 1.374 248 I CB -0.293 37.725 38.000 0.030 0.000 1.057 248 I HN 0.083 nan 8.210 nan 0.000 0.413 249 A N 0.249 123.078 122.820 0.016 0.000 1.902 249 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 249 A C 2.263 179.812 177.584 -0.057 0.000 1.181 249 A CA 1.907 53.933 52.037 -0.017 0.000 0.623 249 A CB -0.563 18.442 19.000 0.009 0.000 0.818 249 A HN 0.385 nan 8.150 nan 0.000 0.443 250 M N 0.236 119.759 119.600 -0.129 0.000 2.117 250 M HA 0.007 4.487 4.480 -0.000 0.000 0.262 250 M C 2.140 178.227 176.300 -0.355 0.000 1.065 250 M CA 1.766 56.848 55.300 -0.363 0.000 1.114 250 M CB -0.665 31.494 32.600 -0.736 0.000 1.361 250 M HN 0.357 nan 8.290 nan 0.000 0.408 251 A N -1.304 121.442 122.820 -0.124 0.000 1.898 251 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 251 A C 2.193 179.819 177.584 0.070 0.000 1.181 251 A CA 2.210 54.325 52.037 0.130 0.000 0.620 251 A CB -1.352 17.793 19.000 0.241 0.000 0.819 251 A HN 0.561 nan 8.150 nan 0.000 0.442 252 T N -0.339 114.234 114.554 0.033 0.000 2.674 252 T HA -0.117 4.233 4.350 -0.000 0.000 0.265 252 T C 1.889 176.650 174.700 0.101 0.000 1.039 252 T CA 1.673 63.807 62.100 0.056 0.000 1.150 252 T CB -0.450 68.407 68.868 -0.019 0.000 0.864 252 T HN 0.136 nan 8.240 nan 0.000 0.427 253 V N 1.558 121.522 119.914 0.083 0.000 2.407 253 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 253 V C 2.774 178.945 176.094 0.127 0.000 1.055 253 V CA 1.929 64.314 62.300 0.141 0.000 1.049 253 V CB -1.096 30.789 31.823 0.103 0.000 0.662 253 V HN 0.545 nan 8.190 nan 0.000 0.455 254 T N 0.373 114.958 114.554 0.051 0.000 2.708 254 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 254 T C 2.097 176.857 174.700 0.100 0.000 1.037 254 T CA 1.582 63.719 62.100 0.062 0.000 1.146 254 T CB -0.418 68.472 68.868 0.037 0.000 0.865 254 T HN 0.568 nan 8.240 nan 0.000 0.435 255 A N 1.396 124.275 122.820 0.098 0.000 1.883 255 A HA -0.035 4.284 4.320 -0.000 0.000 0.217 255 A C 2.313 179.941 177.584 0.073 0.000 1.186 255 A CA 1.348 53.436 52.037 0.085 0.000 0.624 255 A CB -0.931 18.116 19.000 0.080 0.000 0.822 255 A HN 0.479 nan 8.150 nan 0.000 0.444 256 L N -1.326 119.941 121.223 0.074 0.000 2.046 256 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 256 L C 2.833 179.808 176.870 0.174 0.000 1.077 256 L CA 1.525 56.358 54.840 -0.011 0.000 0.747 256 L CB -0.492 41.456 42.059 -0.185 0.000 0.896 256 L HN 0.341 nan 8.230 nan 0.000 0.432 257 R N -0.066 120.626 120.500 0.320 0.000 2.120 257 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 257 R C 2.194 178.598 176.300 0.173 0.000 1.123 257 R CA 1.086 57.380 56.100 0.322 0.000 0.975 257 R CB -0.149 30.263 30.300 0.187 0.000 0.866 257 R HN 0.344 nan 8.270 nan 0.000 0.446 258 R N -0.658 119.913 120.500 0.118 0.000 2.297 258 R HA 0.013 4.353 4.340 -0.000 0.000 0.197 258 R C 1.315 177.646 176.300 0.052 0.000 0.943 258 R CA 1.381 57.525 56.100 0.074 0.000 1.038 258 R CB 0.458 30.797 30.300 0.065 0.000 0.957 258 R HN 0.323 nan 8.270 nan 0.000 0.484 259 T N -4.858 109.723 114.554 0.046 0.000 3.051 259 T HA 0.160 4.510 4.350 -0.000 0.000 0.254 259 T C 0.438 175.072 174.700 -0.111 0.000 0.916 259 T CA -0.301 61.806 62.100 0.011 0.000 0.894 259 T CB 0.323 69.218 68.868 0.044 0.000 1.251 259 T HN -0.174 nan 8.240 nan 0.000 0.517 260 V N 4.477 124.300 119.914 -0.153 0.000 2.368 260 V HA 0.407 4.526 4.120 -0.000 0.000 0.266 260 V C -2.516 173.515 176.094 -0.106 0.000 1.045 260 V CA -2.022 60.016 62.300 -0.437 0.000 0.899 260 V CB 0.604 32.074 31.823 -0.588 0.000 1.006 260 V HN 0.238 nan 8.190 nan 0.000 0.470 261 P HA 0.120 nan 4.420 nan 0.000 0.266 261 P C -2.026 175.355 177.300 0.134 0.000 1.195 261 P CA -0.987 62.069 63.100 -0.073 0.000 0.768 261 P CB 0.162 31.771 31.700 -0.151 0.000 0.838 262 P HA -0.203 nan 4.420 nan 0.000 0.219 262 P C 1.142 178.469 177.300 0.045 0.000 1.146 262 P CA 1.629 64.711 63.100 -0.029 0.000 0.808 262 P CB -0.272 31.350 31.700 -0.130 0.000 0.779 263 A N -0.689 122.144 122.820 0.023 0.000 2.019 263 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 263 A C 1.091 178.667 177.584 -0.013 0.000 1.164 263 A CA 0.743 52.776 52.037 -0.007 0.000 0.644 263 A CB -1.367 17.614 19.000 -0.032 0.000 0.805 263 A HN 0.043 nan 8.150 nan 0.000 0.449 264 V N 1.463 121.397 119.914 0.033 0.000 2.509 264 V HA -0.036 4.084 4.120 -0.000 0.000 0.297 264 V C 1.674 177.775 176.094 0.011 0.000 1.014 264 V CA 0.968 63.260 62.300 -0.012 0.000 1.127 264 V CB 0.352 32.120 31.823 -0.091 0.000 0.925 264 V HN 0.565 nan 8.190 nan 0.000 0.480 265 T N 3.790 118.268 114.554 -0.127 0.000 2.788 265 T HA 0.072 4.421 4.350 -0.000 0.000 0.268 265 T C 0.766 175.358 174.700 -0.180 0.000 1.044 265 T CA 1.478 63.431 62.100 -0.245 0.000 1.139 265 T CB -0.029 68.557 68.868 -0.470 0.000 0.867 265 T HN 0.984 nan 8.240 nan 0.000 0.454 266 G N -0.612 108.088 108.800 -0.168 0.000 2.632 266 G HA2 0.503 4.463 3.960 -0.000 0.000 0.292 266 G HA3 0.503 4.463 3.960 -0.000 0.000 0.292 266 G C -2.046 172.694 174.900 -0.267 0.000 1.465 266 G CA -0.668 44.331 45.100 -0.169 0.000 0.824 266 G HN 0.066 nan 8.290 nan 0.000 0.509 267 V N 1.201 120.917 119.914 -0.331 0.000 2.409 267 V HA 0.646 4.766 4.120 -0.000 0.000 0.291 267 V C 0.133 175.903 176.094 -0.540 0.000 1.020 267 V CA -0.413 61.571 62.300 -0.527 0.000 0.848 267 V CB 1.528 32.892 31.823 -0.764 0.000 0.990 267 V HN 1.083 nan 8.190 nan 0.000 0.430 268 T N 1.841 116.119 114.554 -0.459 0.000 2.963 268 T HA 0.581 4.931 4.350 -0.000 0.000 0.343 268 T C -0.465 174.105 174.700 -0.218 0.000 1.146 268 T CA -0.407 61.496 62.100 -0.328 0.000 1.016 268 T CB -0.226 68.484 68.868 -0.263 0.000 1.046 268 T HN 0.130 nan 8.240 nan 0.000 0.496 269 F N 3.353 123.306 119.950 0.006 0.000 2.572 269 F HA 0.333 4.860 4.527 -0.000 0.000 0.370 269 F C 0.896 176.852 175.800 0.261 0.000 1.103 269 F CA -1.179 56.894 58.000 0.122 0.000 1.286 269 F CB 0.176 39.288 39.000 0.187 0.000 1.105 269 F HN 0.547 nan 8.300 nan 0.000 0.583 270 L N 0.535 122.010 121.223 0.421 0.000 2.418 270 L HA 0.473 4.813 4.340 -0.000 0.000 0.265 270 L C 0.912 177.987 176.870 0.341 0.000 1.143 270 L CA -0.147 54.906 54.840 0.354 0.000 0.809 270 L CB 0.713 42.891 42.059 0.199 0.000 1.124 270 L HN 0.613 nan 8.230 nan 0.000 0.456 271 S N -0.360 115.437 115.700 0.161 0.000 2.478 271 S HA 0.165 4.635 4.470 -0.000 0.000 0.222 271 S C 1.424 176.001 174.600 -0.038 0.000 1.008 271 S CA 0.110 58.214 58.200 -0.160 0.000 0.928 271 S CB -0.866 61.997 63.200 -0.561 0.000 0.781 271 S HN 1.565 nan 8.310 nan 0.000 0.518 272 G N 1.408 110.227 108.800 0.031 0.000 2.441 272 G HA2 0.077 4.036 3.960 -0.000 0.000 0.298 272 G HA3 0.077 4.036 3.960 -0.000 0.000 0.298 272 G C 1.052 175.989 174.900 0.062 0.000 0.949 272 G CA 0.482 45.608 45.100 0.042 0.000 1.072 272 G HN 1.791 nan 8.290 nan 0.000 0.512 273 G N -1.955 106.875 108.800 0.050 0.000 2.213 273 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.236 273 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.236 273 G C 0.472 175.406 174.900 0.056 0.000 0.991 273 G CA 0.691 45.846 45.100 0.091 0.000 0.629 273 G HN 1.057 nan 8.290 nan 0.000 0.517 274 Q N 1.343 121.156 119.800 0.022 0.000 2.421 274 Q HA 0.485 4.825 4.340 -0.000 0.000 0.255 274 Q C 1.138 177.101 176.000 -0.061 0.000 1.013 274 Q CA 0.415 56.210 55.803 -0.013 0.000 0.895 274 Q CB 0.833 29.543 28.738 -0.047 0.000 1.271 274 Q HN 0.702 nan 8.270 nan 0.000 0.460 275 S N 0.648 116.320 115.700 -0.046 0.000 2.608 275 S HA 0.024 4.494 4.470 -0.000 0.000 0.261 275 S C 0.708 175.262 174.600 -0.077 0.000 1.314 275 S CA -0.521 57.651 58.200 -0.047 0.000 0.992 275 S CB 0.795 63.982 63.200 -0.021 0.000 0.935 275 S HN 0.665 nan 8.310 nan 0.000 0.564 276 E N 0.705 120.868 120.200 -0.062 0.000 2.058 276 E HA -0.180 4.169 4.350 -0.000 0.000 0.194 276 E C 2.027 178.585 176.600 -0.071 0.000 0.997 276 E CA 1.488 57.841 56.400 -0.078 0.000 0.801 276 E CB -0.120 29.559 29.700 -0.034 0.000 0.746 276 E HN 0.644 nan 8.360 nan 0.000 0.450 277 E N 0.674 120.862 120.200 -0.018 0.000 2.047 277 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 277 E C 2.062 178.669 176.600 0.012 0.000 0.987 277 E CA 0.861 57.276 56.400 0.025 0.000 0.799 277 E CB -0.162 29.570 29.700 0.053 0.000 0.752 277 E HN 0.361 nan 8.360 nan 0.000 0.449 278 E N 0.831 121.035 120.200 0.007 0.000 2.058 278 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 278 E C 2.017 178.611 176.600 -0.010 0.000 0.997 278 E CA 1.257 57.677 56.400 0.033 0.000 0.801 278 E CB -0.063 29.669 29.700 0.054 0.000 0.746 278 E HN 0.161 nan 8.360 nan 0.000 0.450 279 A N 0.412 123.181 122.820 -0.085 0.000 1.902 279 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 279 A C 2.378 179.957 177.584 -0.009 0.000 1.181 279 A CA 1.873 53.822 52.037 -0.146 0.000 0.623 279 A CB -0.533 18.161 19.000 -0.509 0.000 0.818 279 A HN 0.314 nan 8.150 nan 0.000 0.443 280 S N -0.203 115.467 115.700 -0.049 0.000 2.357 280 S HA -0.053 4.417 4.470 -0.000 0.000 0.221 280 S C 1.808 176.409 174.600 0.002 0.000 1.031 280 S CA 1.346 59.483 58.200 -0.105 0.000 0.982 280 S CB -0.458 62.503 63.200 -0.397 0.000 0.853 280 S HN 0.541 nan 8.310 nan 0.000 0.458 281 I N 2.191 122.781 120.570 0.033 0.000 2.226 281 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 281 I C 2.120 178.185 176.117 -0.088 0.000 1.100 281 I CA 0.875 62.150 61.300 -0.042 0.000 1.374 281 I CB -0.420 37.388 38.000 -0.320 0.000 1.057 281 I HN 0.229 nan 8.210 nan 0.000 0.413 282 N N 0.725 119.403 118.700 -0.037 0.000 2.142 282 N HA -0.142 4.597 4.740 -0.000 0.000 0.186 282 N C 1.814 177.315 175.510 -0.015 0.000 1.023 282 N CA 1.067 54.127 53.050 0.016 0.000 0.852 282 N CB -0.387 38.120 38.487 0.033 0.000 0.998 282 N HN 0.198 nan 8.380 nan 0.000 0.424 283 L N 1.597 122.829 121.223 0.014 0.000 2.083 283 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 283 L C 1.767 178.675 176.870 0.063 0.000 1.083 283 L CA 1.599 56.463 54.840 0.040 0.000 0.752 283 L CB -1.019 41.128 42.059 0.145 0.000 0.899 283 L HN 0.109 nan 8.230 nan 0.000 0.433 284 N N -0.306 118.435 118.700 0.069 0.000 2.106 284 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 284 N C 1.851 177.399 175.510 0.064 0.000 1.029 284 N CA 1.625 54.729 53.050 0.090 0.000 0.848 284 N CB -0.260 38.312 38.487 0.142 0.000 1.007 284 N HN 0.441 nan 8.380 nan 0.000 0.423 285 A N 0.435 123.281 122.820 0.044 0.000 1.933 285 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 285 A C 2.291 179.898 177.584 0.039 0.000 1.175 285 A CA 1.085 53.149 52.037 0.047 0.000 0.628 285 A CB -0.793 18.250 19.000 0.072 0.000 0.814 285 A HN 0.429 nan 8.150 nan 0.000 0.444 286 I N -0.045 120.541 120.570 0.026 0.000 2.226 286 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 286 I C 2.038 178.205 176.117 0.083 0.000 1.100 286 I CA 1.206 62.526 61.300 0.034 0.000 1.374 286 I CB -0.351 37.636 38.000 -0.022 0.000 1.057 286 I HN 0.368 nan 8.210 nan 0.000 0.413 287 N N 0.737 119.492 118.700 0.093 0.000 2.459 287 N HA -0.098 4.641 4.740 -0.000 0.000 0.181 287 N C 1.359 176.907 175.510 0.065 0.000 1.046 287 N CA 0.851 53.959 53.050 0.097 0.000 0.904 287 N CB 0.120 38.668 38.487 0.102 0.000 0.964 287 N HN 0.437 nan 8.380 nan 0.000 0.444 288 K N 0.058 120.489 120.400 0.052 0.000 2.367 288 K HA 0.104 4.424 4.320 -0.000 0.000 0.194 288 K C 0.463 177.076 176.600 0.023 0.000 1.027 288 K CA -0.236 56.072 56.287 0.035 0.000 1.075 288 K CB 0.415 32.936 32.500 0.034 0.000 0.845 288 K HN 0.018 nan 8.250 nan 0.000 0.529 289 C N 3.995 123.310 119.300 0.024 0.000 2.592 289 C HA 0.045 4.505 4.460 -0.000 0.000 0.408 289 C C -0.635 174.351 174.990 -0.008 0.000 1.436 289 C CA -1.706 57.313 59.018 0.002 0.000 1.595 289 C CB 0.375 28.117 27.740 0.003 0.000 2.487 289 C HN 0.380 nan 8.230 nan 0.000 0.610 290 P HA -0.126 nan 4.420 nan 0.000 0.221 290 P C 0.426 177.701 177.300 -0.042 0.000 1.145 290 P CA 1.197 64.277 63.100 -0.033 0.000 0.795 290 P CB -0.055 31.618 31.700 -0.044 0.000 0.775 291 L N -0.446 120.749 121.223 -0.047 0.000 2.473 291 L HA 0.060 4.400 4.340 -0.000 0.000 0.268 291 L C 1.071 177.910 176.870 -0.051 0.000 1.215 291 L CA -0.899 53.911 54.840 -0.050 0.000 0.823 291 L CB -0.270 41.762 42.059 -0.045 0.000 1.099 291 L HN -0.104 nan 8.230 nan 0.000 0.483 292 L N 2.359 123.535 121.223 -0.077 0.000 2.360 292 L HA 0.174 4.514 4.340 -0.000 0.000 0.276 292 L C -0.540 176.210 176.870 -0.199 0.000 1.121 292 L CA 0.294 55.061 54.840 -0.122 0.000 0.845 292 L CB 0.303 42.282 42.059 -0.133 0.000 1.143 292 L HN 0.380 nan 8.230 nan 0.000 0.452 293 K N 6.858 127.117 120.400 -0.235 0.000 2.507 293 K HA 0.422 4.742 4.320 -0.000 0.000 0.253 293 K C -1.875 174.365 176.600 -0.600 0.000 0.969 293 K CA -1.131 54.899 56.287 -0.428 0.000 0.908 293 K CB 1.248 33.743 32.500 -0.008 0.000 1.127 293 K HN 0.405 nan 8.250 nan 0.000 0.437 294 P HA -0.018 nan 4.420 nan 0.000 0.249 294 P C -0.929 175.969 177.300 -0.670 0.000 1.241 294 P CA 0.164 62.757 63.100 -0.846 0.000 0.781 294 P CB 0.151 31.341 31.700 -0.850 0.000 1.088 295 W N -0.817 120.445 121.300 -0.064 0.000 3.031 295 W HA 0.667 5.326 4.660 -0.000 0.000 0.337 295 W C -0.683 175.789 176.519 -0.080 0.000 1.187 295 W CA -1.725 55.566 57.345 -0.089 0.000 1.166 295 W CB 0.954 30.341 29.460 -0.123 0.000 1.437 295 W HN -0.227 nan 8.180 nan 0.000 0.551 296 A N 2.268 125.192 122.820 0.174 0.000 2.511 296 A HA 0.489 4.809 4.320 -0.000 0.000 0.242 296 A C -0.587 177.043 177.584 0.076 0.000 1.069 296 A CA 0.055 52.139 52.037 0.077 0.000 0.763 296 A CB 0.229 19.215 19.000 -0.023 0.000 1.001 296 A HN 0.633 nan 8.150 nan 0.000 0.498 297 L N 3.264 124.551 121.223 0.107 0.000 2.366 297 L HA 0.421 4.761 4.340 -0.000 0.000 0.266 297 L C 0.455 177.415 176.870 0.151 0.000 1.010 297 L CA -0.155 54.771 54.840 0.143 0.000 0.879 297 L CB 1.238 43.487 42.059 0.317 0.000 1.228 297 L HN 0.926 nan 8.230 nan 0.000 0.439 298 T N 1.652 116.225 114.554 0.033 0.000 2.573 298 T HA 0.671 5.020 4.350 -0.000 0.000 0.259 298 T C -1.154 173.564 174.700 0.032 0.000 0.886 298 T CA -0.341 61.776 62.100 0.027 0.000 1.110 298 T CB 1.142 69.886 68.868 -0.207 0.000 1.421 298 T HN 0.204 nan 8.240 nan 0.000 0.523 299 F N 0.107 119.901 119.950 -0.261 0.000 2.538 299 F HA 0.839 5.366 4.527 -0.000 0.000 0.325 299 F C 0.034 175.605 175.800 -0.381 0.000 1.066 299 F CA -1.170 56.493 58.000 -0.563 0.000 0.946 299 F CB 1.753 39.951 39.000 -1.337 0.000 1.199 299 F HN 0.354 nan 8.300 nan 0.000 0.473 300 S N 2.045 117.673 115.700 -0.121 0.000 2.317 300 S HA 0.400 4.869 4.470 -0.000 0.000 0.144 300 S C -1.798 172.993 174.600 0.319 0.000 1.660 300 S CA -0.404 57.818 58.200 0.036 0.000 1.273 300 S CB -0.649 62.563 63.200 0.021 0.000 1.330 300 S HN 0.500 nan 8.310 nan 0.000 0.395 301 Y N 1.031 121.511 120.300 0.301 0.000 2.308 301 Y HA 0.618 5.168 4.550 -0.000 0.000 0.329 301 Y C 1.280 177.271 175.900 0.152 0.000 1.111 301 Y CA -0.623 57.604 58.100 0.212 0.000 1.179 301 Y CB 1.210 39.782 38.460 0.187 0.000 1.201 301 Y HN 0.479 nan 8.280 nan 0.000 0.483 302 G N 2.548 111.505 108.800 0.261 0.000 2.598 302 G HA2 0.012 3.972 3.960 -0.000 0.000 0.225 302 G HA3 0.012 3.972 3.960 -0.000 0.000 0.225 302 G C 1.407 176.378 174.900 0.118 0.000 1.631 302 G CA -0.182 45.010 45.100 0.154 0.000 0.821 302 G HN 0.539 nan 8.290 nan 0.000 0.610 303 R N 0.684 121.226 120.500 0.070 0.000 2.091 303 R HA -0.014 4.325 4.340 -0.000 0.000 0.238 303 R C 2.747 179.055 176.300 0.014 0.000 1.136 303 R CA 1.339 57.462 56.100 0.038 0.000 0.959 303 R CB -0.382 29.924 30.300 0.011 0.000 0.856 303 R HN 0.337 nan 8.270 nan 0.000 0.437 304 A N 0.252 123.037 122.820 -0.058 0.000 2.216 304 A HA -0.044 4.276 4.320 -0.000 0.000 0.214 304 A C 1.810 179.404 177.584 0.016 0.000 1.160 304 A CA 0.968 52.925 52.037 -0.133 0.000 0.725 304 A CB -0.131 18.547 19.000 -0.535 0.000 0.784 304 A HN 0.227 nan 8.150 nan 0.000 0.472 305 L N -2.312 118.989 121.223 0.129 0.000 2.672 305 L HA 0.092 4.432 4.340 -0.000 0.000 0.236 305 L C 2.105 179.106 176.870 0.218 0.000 1.092 305 L CA 0.346 55.311 54.840 0.209 0.000 0.887 305 L CB 0.173 42.423 42.059 0.319 0.000 1.168 305 L HN 0.397 nan 8.230 nan 0.000 0.502 306 Q N -0.806 119.081 119.800 0.145 0.000 2.316 306 Q HA 0.205 4.545 4.340 -0.000 0.000 0.235 306 Q C 2.184 178.273 176.000 0.149 0.000 0.863 306 Q CA 0.538 56.432 55.803 0.152 0.000 0.939 306 Q CB 0.549 29.389 28.738 0.170 0.000 1.108 306 Q HN 0.387 nan 8.270 nan 0.000 0.522 307 A N 1.401 124.281 122.820 0.099 0.000 1.863 307 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 307 A C 2.222 179.859 177.584 0.087 0.000 1.233 307 A CA 2.412 54.493 52.037 0.073 0.000 0.655 307 A CB -0.988 18.034 19.000 0.038 0.000 0.839 307 A HN 0.284 nan 8.150 nan 0.000 0.454 308 S N -0.461 115.291 115.700 0.087 0.000 2.399 308 S HA 0.013 4.483 4.470 -0.000 0.000 0.231 308 S C 2.247 176.926 174.600 0.132 0.000 1.022 308 S CA 1.211 59.466 58.200 0.091 0.000 0.983 308 S CB -0.514 62.731 63.200 0.076 0.000 0.803 308 S HN 0.853 nan 8.310 nan 0.000 0.480 309 A N 1.385 124.305 122.820 0.167 0.000 1.873 309 A HA -0.027 4.293 4.320 -0.000 0.000 0.215 309 A C 2.114 179.873 177.584 0.292 0.000 1.186 309 A CA 1.306 53.473 52.037 0.216 0.000 0.616 309 A CB -0.754 18.372 19.000 0.211 0.000 0.823 309 A HN 0.416 nan 8.150 nan 0.000 0.442 310 L N 0.025 121.414 121.223 0.277 0.000 2.012 310 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 310 L C 2.368 179.360 176.870 0.203 0.000 1.073 310 L CA 2.704 57.689 54.840 0.243 0.000 0.748 310 L CB -0.466 41.640 42.059 0.079 0.000 0.891 310 L HN 0.473 nan 8.230 nan 0.000 0.431 311 K N -0.859 119.618 120.400 0.129 0.000 2.057 311 K HA -0.152 4.167 4.320 -0.000 0.000 0.207 311 K C 1.982 178.643 176.600 0.102 0.000 1.049 311 K CA 1.288 57.621 56.287 0.078 0.000 0.931 311 K CB -0.264 32.269 32.500 0.054 0.000 0.714 311 K HN 0.436 nan 8.250 nan 0.000 0.440 312 A N 0.421 123.331 122.820 0.149 0.000 1.972 312 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 312 A C 1.830 179.552 177.584 0.230 0.000 1.169 312 A CA 1.344 53.476 52.037 0.158 0.000 0.635 312 A CB -0.841 18.254 19.000 0.159 0.000 0.810 312 A HN 0.732 nan 8.150 nan 0.000 0.446 313 W N 0.158 121.510 121.300 0.087 0.000 2.408 313 W HA 0.176 4.835 4.660 -0.000 0.000 0.311 313 W C 1.597 178.160 176.519 0.073 0.000 1.190 313 W CA 1.664 59.079 57.345 0.116 0.000 1.321 313 W CB -0.684 28.881 29.460 0.174 0.000 1.143 313 W HN 0.682 nan 8.180 nan 0.000 0.501 314 G N 0.060 108.755 108.800 -0.176 0.000 2.233 314 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.270 314 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.270 314 G C 1.272 175.695 174.900 -0.796 0.000 1.011 314 G CA 1.195 46.060 45.100 -0.391 0.000 0.762 314 G HN 1.587 nan 8.290 nan 0.000 0.511 315 G N -1.582 106.103 108.800 -1.858 0.000 2.148 315 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 315 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 315 G C 0.193 174.587 174.900 -0.844 0.000 0.981 315 G CA 1.099 45.104 45.100 -1.825 0.000 0.670 315 G HN 1.088 nan 8.290 nan 0.000 0.528 316 K N 0.065 120.096 120.400 -0.616 0.000 2.293 316 K HA 0.409 4.729 4.320 -0.000 0.000 0.267 316 K C 1.119 177.825 176.600 0.176 0.000 1.010 316 K CA -0.479 55.726 56.287 -0.136 0.000 0.875 316 K CB 1.811 34.255 32.500 -0.093 0.000 1.106 316 K HN 0.125 nan 8.250 nan 0.000 0.450 317 K N 2.246 122.703 120.400 0.094 0.000 2.160 317 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 317 K C 0.521 177.266 176.600 0.243 0.000 1.047 317 K CA 1.800 58.162 56.287 0.124 0.000 0.930 317 K CB 0.292 32.699 32.500 -0.155 0.000 0.720 317 K HN 0.469 nan 8.250 nan 0.000 0.450 318 E N 0.164 120.453 120.200 0.149 0.000 2.338 318 E HA -0.114 4.236 4.350 -0.000 0.000 0.197 318 E C 0.683 177.383 176.600 0.168 0.000 1.007 318 E CA 1.078 57.557 56.400 0.132 0.000 0.849 318 E CB -0.098 29.648 29.700 0.075 0.000 0.774 318 E HN 0.471 nan 8.360 nan 0.000 0.506 319 N N 0.125 118.967 118.700 0.236 0.000 2.322 319 N HA 0.059 4.799 4.740 -0.000 0.000 0.194 319 N C 1.152 176.842 175.510 0.300 0.000 1.126 319 N CA -0.265 52.934 53.050 0.249 0.000 0.845 319 N CB 0.175 38.814 38.487 0.253 0.000 0.976 319 N HN 0.025 nan 8.380 nan 0.000 0.475 320 L N 2.164 123.585 121.223 0.329 0.000 1.991 320 L HA -0.301 4.039 4.340 -0.000 0.000 0.221 320 L C 2.227 179.178 176.870 0.134 0.000 1.079 320 L CA 1.965 56.951 54.840 0.244 0.000 0.778 320 L CB -0.476 41.731 42.059 0.246 0.000 0.893 320 L HN 0.045 nan 8.230 nan 0.000 0.437 321 K N -1.039 119.434 120.400 0.122 0.000 2.026 321 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 321 K C 1.992 178.646 176.600 0.090 0.000 1.048 321 K CA 1.476 57.815 56.287 0.086 0.000 0.929 321 K CB -0.352 32.194 32.500 0.077 0.000 0.713 321 K HN 0.511 nan 8.250 nan 0.000 0.439 322 A N 1.022 123.907 122.820 0.109 0.000 1.908 322 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 322 A C 2.329 179.986 177.584 0.122 0.000 1.181 322 A CA 2.027 54.128 52.037 0.106 0.000 0.627 322 A CB -0.868 18.198 19.000 0.110 0.000 0.818 322 A HN 0.512 nan 8.150 nan 0.000 0.445 323 A N -0.741 122.175 122.820 0.159 0.000 1.877 323 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 323 A C 2.123 179.786 177.584 0.133 0.000 1.186 323 A CA 1.629 53.772 52.037 0.177 0.000 0.620 323 A CB -0.667 18.479 19.000 0.244 0.000 0.822 323 A HN 0.643 nan 8.150 nan 0.000 0.443 324 Q N -1.053 118.802 119.800 0.091 0.000 2.135 324 Q HA -0.251 4.089 4.340 -0.000 0.000 0.204 324 Q C 2.056 178.122 176.000 0.110 0.000 0.981 324 Q CA 1.634 57.494 55.803 0.096 0.000 0.856 324 Q CB -0.178 28.587 28.738 0.045 0.000 0.902 324 Q HN 0.740 nan 8.270 nan 0.000 0.425 325 E N 1.001 121.248 120.200 0.078 0.000 2.110 325 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 325 E C 1.698 178.328 176.600 0.049 0.000 0.988 325 E CA 1.185 57.615 56.400 0.050 0.000 0.804 325 E CB 0.095 29.824 29.700 0.048 0.000 0.745 325 E HN 0.224 nan 8.360 nan 0.000 0.458 326 E N -0.532 119.720 120.200 0.086 0.000 2.072 326 E HA -0.179 4.170 4.350 -0.000 0.000 0.191 326 E C 1.962 178.623 176.600 0.102 0.000 0.985 326 E CA 1.049 57.501 56.400 0.087 0.000 0.801 326 E CB -0.645 29.121 29.700 0.111 0.000 0.750 326 E HN 0.451 nan 8.360 nan 0.000 0.452 327 Y N 1.726 122.031 120.300 0.008 0.000 2.181 327 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 327 Y C 2.195 178.082 175.900 -0.021 0.000 1.146 327 Y CA 0.966 59.060 58.100 -0.011 0.000 1.164 327 Y CB -0.512 37.925 38.460 -0.037 0.000 0.982 327 Y HN -0.203 nan 8.280 nan 0.000 0.515 328 V N 1.163 120.906 119.914 -0.285 0.000 2.332 328 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 328 V C 2.356 178.303 176.094 -0.246 0.000 1.055 328 V CA 2.377 64.457 62.300 -0.366 0.000 1.038 328 V CB -0.640 31.087 31.823 -0.160 0.000 0.651 328 V HN 0.351 nan 8.190 nan 0.000 0.450 329 K N -0.457 119.867 120.400 -0.128 0.000 2.097 329 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 329 K C 2.388 178.916 176.600 -0.119 0.000 1.049 329 K CA 1.004 57.241 56.287 -0.084 0.000 0.933 329 K CB -0.167 32.319 32.500 -0.024 0.000 0.717 329 K HN 0.272 nan 8.250 nan 0.000 0.442 330 R N 0.273 120.692 120.500 -0.135 0.000 2.119 330 R HA 0.046 4.386 4.340 -0.000 0.000 0.222 330 R C 2.126 178.269 176.300 -0.261 0.000 1.088 330 R CA 1.074 57.079 56.100 -0.159 0.000 0.984 330 R CB -0.841 29.425 30.300 -0.057 0.000 0.884 330 R HN 0.196 nan 8.270 nan 0.000 0.447 331 A N 1.151 123.779 122.820 -0.319 0.000 1.898 331 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 331 A C 2.317 179.763 177.584 -0.231 0.000 1.181 331 A CA 1.038 52.888 52.037 -0.311 0.000 0.620 331 A CB -0.540 18.186 19.000 -0.456 0.000 0.819 331 A HN 0.182 nan 8.150 nan 0.000 0.442 332 L N -0.785 120.320 121.223 -0.197 0.000 2.046 332 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 332 L C 3.111 179.896 176.870 -0.140 0.000 1.077 332 L CA 1.036 55.803 54.840 -0.121 0.000 0.747 332 L CB -0.591 41.420 42.059 -0.079 0.000 0.896 332 L HN 0.437 nan 8.230 nan 0.000 0.432 333 A N 0.306 122.991 122.820 -0.224 0.000 1.877 333 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 333 A C 2.063 179.289 177.584 -0.596 0.000 1.186 333 A CA 1.905 53.677 52.037 -0.441 0.000 0.620 333 A CB -0.564 18.097 19.000 -0.565 0.000 0.822 333 A HN 0.452 nan 8.150 nan 0.000 0.443 334 N N -0.276 118.090 118.700 -0.557 0.000 2.331 334 N HA -0.091 4.649 4.740 -0.000 0.000 0.180 334 N C 1.942 177.267 175.510 -0.308 0.000 1.019 334 N CA 1.247 53.903 53.050 -0.657 0.000 0.881 334 N CB -0.228 37.443 38.487 -1.361 0.000 0.972 334 N HN 0.497 nan 8.380 nan 0.000 0.435 335 S N 0.947 116.567 115.700 -0.133 0.000 2.383 335 S HA 0.049 4.518 4.470 -0.000 0.000 0.227 335 S C 1.994 176.629 174.600 0.058 0.000 1.026 335 S CA 0.545 58.804 58.200 0.098 0.000 0.981 335 S CB -0.065 63.172 63.200 0.062 0.000 0.818 335 S HN 0.201 nan 8.310 nan 0.000 0.472 336 L N 0.885 122.113 121.223 0.008 0.000 2.109 336 L HA 0.030 4.370 4.340 -0.000 0.000 0.207 336 L C 2.941 179.865 176.870 0.089 0.000 1.086 336 L CA 1.029 55.911 54.840 0.069 0.000 0.760 336 L CB -0.646 41.497 42.059 0.141 0.000 0.910 336 L HN 0.405 nan 8.230 nan 0.000 0.437 337 A N 0.107 122.939 122.820 0.019 0.000 1.902 337 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 337 A C 2.372 180.012 177.584 0.093 0.000 1.181 337 A CA 1.691 53.759 52.037 0.051 0.000 0.623 337 A CB -1.179 17.769 19.000 -0.087 0.000 0.818 337 A HN 0.702 nan 8.150 nan 0.000 0.443 338 C N -1.399 117.973 119.300 0.120 0.000 2.511 338 C HA 0.152 4.612 4.460 -0.000 0.000 0.277 338 C C 1.822 176.876 174.990 0.106 0.000 1.451 338 C CA 0.632 59.741 59.018 0.151 0.000 1.735 338 C CB -1.668 26.193 27.740 0.202 0.000 1.704 338 C HN 0.627 nan 8.230 nan 0.000 0.571 339 Q N 0.376 120.231 119.800 0.091 0.000 2.217 339 Q HA 0.281 4.620 4.340 -0.000 0.000 0.217 339 Q C 1.519 177.561 176.000 0.069 0.000 0.844 339 Q CA 0.461 56.306 55.803 0.070 0.000 0.957 339 Q CB 0.623 29.398 28.738 0.061 0.000 1.127 339 Q HN 0.757 nan 8.270 nan 0.000 0.503 340 G N 2.264 111.114 108.800 0.083 0.000 2.176 340 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.252 340 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.252 340 G C 0.347 175.290 174.900 0.072 0.000 1.024 340 G CA 0.512 45.658 45.100 0.077 0.000 0.755 340 G HN 0.276 nan 8.290 nan 0.000 0.507 341 K N -0.888 119.567 120.400 0.091 0.000 2.537 341 K HA 0.239 4.559 4.320 -0.000 0.000 0.206 341 K C -0.133 176.535 176.600 0.113 0.000 1.041 341 K CA -0.593 55.740 56.287 0.077 0.000 1.090 341 K CB 0.825 33.362 32.500 0.062 0.000 0.833 341 K HN 0.354 nan 8.250 nan 0.000 0.493 342 Y N 2.227 122.522 120.300 -0.009 0.000 2.326 342 Y HA 0.187 4.736 4.550 -0.000 0.000 0.337 342 Y C -0.247 175.637 175.900 -0.028 0.000 1.023 342 Y CA -0.599 57.489 58.100 -0.022 0.000 1.143 342 Y CB 1.093 39.536 38.460 -0.029 0.000 1.183 342 Y HN 0.000 nan 8.280 nan 0.000 0.485 343 T N 6.689 120.805 114.554 -0.730 0.000 2.906 343 T HA 0.312 4.662 4.350 -0.000 0.000 0.302 343 T C -1.975 172.190 174.700 -0.892 0.000 1.002 343 T CA -2.000 59.727 62.100 -0.622 0.000 0.988 343 T CB 1.812 70.512 68.868 -0.279 0.000 0.972 343 T HN 0.495 nan 8.240 nan 0.000 0.447 344 P HA -0.263 nan 4.420 nan 0.000 0.222 344 P C 1.201 178.367 177.300 -0.224 0.000 1.159 344 P CA 1.293 64.105 63.100 -0.481 0.000 0.920 344 P CB 0.234 31.815 31.700 -0.200 0.000 0.793 345 S N -0.990 114.605 115.700 -0.175 0.000 2.907 345 S HA 0.422 4.891 4.470 -0.000 0.000 0.166 345 S C 0.925 175.473 174.600 -0.087 0.000 0.956 345 S CA 0.124 58.269 58.200 -0.091 0.000 1.531 345 S CB -0.768 62.394 63.200 -0.062 0.000 0.573 345 S HN 0.245 nan 8.310 nan 0.000 0.488 346 G N 1.767 110.525 108.800 -0.069 0.000 2.333 346 G HA2 0.485 4.444 3.960 -0.000 0.000 0.290 346 G HA3 0.485 4.444 3.960 -0.000 0.000 0.290 346 G C -0.839 174.021 174.900 -0.066 0.000 1.150 346 G CA -0.365 44.703 45.100 -0.054 0.000 0.895 346 G HN 0.538 nan 8.290 nan 0.000 0.444 347 Q N 0.347 120.113 119.800 -0.058 0.000 2.469 347 Q HA 0.417 4.757 4.340 -0.000 0.000 0.279 347 Q C 0.908 176.884 176.000 -0.039 0.000 1.097 347 Q CA 0.950 56.721 55.803 -0.054 0.000 0.951 347 Q CB 1.152 29.873 28.738 -0.029 0.000 1.297 347 Q HN 0.650 nan 8.270 nan 0.000 0.465 348 A N 0.271 123.070 122.820 -0.035 0.000 1.791 348 A HA 0.686 5.006 4.320 -0.000 0.000 0.177 348 A C 0.274 177.848 177.584 -0.016 0.000 1.851 348 A CA 0.564 52.586 52.037 -0.025 0.000 1.130 348 A CB 0.237 19.220 19.000 -0.028 0.000 0.958 348 A HN 0.700 nan 8.150 nan 0.000 0.637 349 G N -1.409 107.381 108.800 -0.016 0.000 2.746 349 G HA2 0.581 4.540 3.960 -0.000 0.000 0.297 349 G HA3 0.581 4.540 3.960 -0.000 0.000 0.297 349 G C -0.169 174.728 174.900 -0.005 0.000 1.426 349 G CA 0.341 45.437 45.100 -0.008 0.000 0.989 349 G HN 1.126 nan 8.290 nan 0.000 0.520 350 A N 0.830 123.651 122.820 0.001 0.000 2.503 350 A HA 0.642 4.962 4.320 -0.000 0.000 0.263 350 A C 1.386 178.974 177.584 0.006 0.000 1.360 350 A CA 0.626 52.667 52.037 0.007 0.000 0.969 350 A CB -0.698 18.310 19.000 0.013 0.000 1.000 350 A HN 1.841 nan 8.150 nan 0.000 0.530 351 A N 0.289 123.111 122.820 0.003 0.000 2.524 351 A HA 0.496 4.816 4.320 -0.000 0.000 0.250 351 A C 0.621 178.208 177.584 0.005 0.000 1.078 351 A CA 0.612 52.651 52.037 0.003 0.000 0.761 351 A CB -0.122 18.879 19.000 0.002 0.000 1.012 351 A HN 1.537 nan 8.150 nan 0.000 0.500 352 A N 3.338 126.162 122.820 0.006 0.000 2.893 352 A HA 0.558 4.878 4.320 -0.000 0.000 0.333 352 A C 0.818 178.404 177.584 0.004 0.000 1.152 352 A CA -0.007 52.034 52.037 0.007 0.000 0.782 352 A CB 0.192 19.197 19.000 0.009 0.000 1.108 352 A HN 0.741 nan 8.150 nan 0.000 0.469 353 S N 0.548 116.250 115.700 0.004 0.000 2.309 353 S HA 0.119 4.589 4.470 -0.000 0.000 0.206 353 S C 0.924 175.525 174.600 0.000 0.000 1.028 353 S CA 0.670 58.872 58.200 0.003 0.000 0.972 353 S CB -0.033 63.170 63.200 0.005 0.000 0.961 353 S HN 0.759 nan 8.310 nan 0.000 0.449 354 E N -0.013 120.189 120.200 0.003 0.000 2.431 354 E HA 0.530 4.880 4.350 -0.000 0.000 0.240 354 E C -0.404 176.197 176.600 0.003 0.000 0.867 354 E CA -0.406 55.992 56.400 -0.002 0.000 0.888 354 E CB 0.986 30.684 29.700 -0.004 0.000 1.739 354 E HN 0.409 nan 8.360 nan 0.000 0.413 355 S N -0.534 115.165 115.700 -0.002 0.000 2.776 355 S HA 0.673 5.143 4.470 -0.000 0.000 0.306 355 S C 0.038 174.652 174.600 0.023 0.000 1.114 355 S CA -0.617 57.587 58.200 0.006 0.000 0.973 355 S CB 0.484 63.677 63.200 -0.011 0.000 1.250 355 S HN 0.204 nan 8.310 nan 0.000 0.549 356 L N -0.304 120.944 121.223 0.043 0.000 2.567 356 L HA 0.481 4.820 4.340 -0.000 0.000 0.238 356 L C 0.095 177.030 176.870 0.109 0.000 1.168 356 L CA -0.489 54.405 54.840 0.090 0.000 0.817 356 L CB -0.212 41.911 42.059 0.107 0.000 1.409 356 L HN 0.735 nan 8.230 nan 0.000 0.502 357 F N 2.512 122.482 119.950 0.032 0.000 2.651 357 F HA 0.384 4.911 4.527 0.000 0.000 0.347 357 F C -0.257 175.575 175.800 0.054 0.000 1.284 357 F CA 0.038 58.060 58.000 0.037 0.000 1.175 357 F CB -0.545 38.476 39.000 0.035 0.000 1.542 357 F HN 0.040 nan 8.300 nan 0.000 0.661 358 I N 3.370 123.984 120.570 0.074 0.000 2.503 358 I HA 0.091 4.261 4.170 -0.000 0.000 0.282 358 I C -0.210 175.923 176.117 0.027 0.000 1.059 358 I CA -0.664 60.714 61.300 0.131 0.000 1.081 358 I CB 1.602 39.679 38.000 0.128 0.000 1.210 358 I HN 0.160 nan 8.210 nan 0.000 0.450 359 S N 4.874 120.615 115.700 0.069 0.000 2.488 359 S HA 0.063 4.533 4.470 -0.000 0.000 0.278 359 S C 1.528 176.176 174.600 0.080 0.000 1.259 359 S CA -0.561 57.646 58.200 0.011 0.000 1.061 359 S CB 0.301 63.556 63.200 0.091 0.000 0.910 359 S HN 0.737 nan 8.310 nan 0.000 0.491 360 N N 5.228 123.856 118.700 -0.120 0.000 2.381 360 N HA -0.169 4.570 4.740 -0.000 0.000 0.182 360 N C 0.806 176.358 175.510 0.071 0.000 1.025 360 N CA 1.081 54.084 53.050 -0.078 0.000 0.888 360 N CB -0.619 37.732 38.487 -0.226 0.000 0.965 360 N HN 0.750 nan 8.380 nan 0.000 0.438 361 H N 0.610 119.776 119.070 0.161 0.000 2.545 361 H HA 0.141 4.697 4.556 -0.000 0.000 0.282 361 H C 1.632 177.050 175.328 0.149 0.000 1.020 361 H CA 0.986 57.114 56.048 0.132 0.000 1.243 361 H CB -0.085 29.726 29.762 0.081 0.000 1.377 361 H HN 0.472 nan 8.280 nan 0.000 0.581 362 A N 0.082 123.070 122.820 0.280 0.000 2.238 362 A HA 0.073 4.392 4.320 -0.000 0.000 0.208 362 A C 0.077 177.616 177.584 -0.076 0.000 1.177 362 A CA 0.164 52.259 52.037 0.097 0.000 0.804 362 A CB -0.176 18.843 19.000 0.032 0.000 0.823 362 A HN 0.125 nan 8.150 nan 0.000 0.482 363 Y N 0.000 120.351 120.300 0.085 0.000 2.660 363 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 363 Y CA 0.000 58.148 58.100 0.079 0.000 1.940 363 Y CB 0.000 38.496 38.460 0.059 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758