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 3dzu_1_D DATA FIRST_RESID 108 DATA SEQUENCE AIECRVCGDK ASGFHYGVHA CEGCKGFFRR TIRLKLIYDR CDLNCRIHKK DATA SEQUENCE SRNKCQYCRF QKCLAVGMSH NAIRFGRMPQ AEKEKLLAEI SSDIDQLNPE DATA SEQUENCE SADLRALAKH LYDSYIKSFP LTKAKARAIL TGKTTDKSPF VIYDMNSLMM DATA SEQUENCE GEDKIKFXXX XXXXXXXXEV AIRIFQGCQF RSVEAVQEIT EYAKSIPGFV DATA SEQUENCE NLDLNDQVTL LKYGVHEIIY TMLASLMNKD GVLISEGQGF MTREFLKSLR DATA SEQUENCE KPFGDFMEPK FEFAVKFNAL ELDDSDLAIF IAVIILSGDR PGLLNVKPIE DATA SEQUENCE DIQDNLLQAL ELQLKLNHPE SSQLFAKLLQ KMTDLRQIVT EHVQLLQVIK DATA SEQUENCE KTETDMSLHP LLQEIYKDLY 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 108 A HA 0.000 nan 4.320 nan 0.000 0.244 108 A C 0.000 177.542 177.584 -0.070 0.000 1.274 108 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 108 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 109 I N 2.862 123.370 120.570 -0.104 0.000 2.395 109 I HA 0.408 4.577 4.170 -0.001 0.000 0.289 109 I C 0.278 176.335 176.117 -0.100 0.000 1.023 109 I CA -0.067 61.147 61.300 -0.145 0.000 1.350 109 I CB 0.914 38.727 38.000 -0.313 0.000 1.409 109 I HN 0.333 nan 8.210 nan 0.000 0.507 110 E N 3.323 123.476 120.200 -0.079 0.000 2.371 110 E HA 0.213 4.562 4.350 -0.001 0.000 0.257 110 E C -0.630 175.949 176.600 -0.035 0.000 1.134 110 E CA -0.654 55.712 56.400 -0.056 0.000 0.919 110 E CB 1.114 30.777 29.700 -0.061 0.000 1.025 110 E HN 0.706 nan 8.360 nan 0.000 0.438 111 C N 2.538 121.815 119.300 -0.038 0.000 2.514 111 C HA 0.189 4.648 4.460 -0.001 0.000 0.392 111 C C 1.694 176.655 174.990 -0.048 0.000 1.294 111 C CA -0.570 58.432 59.018 -0.027 0.000 1.957 111 C CB -0.279 27.429 27.740 -0.054 0.000 2.541 111 C HN 0.710 nan 8.230 nan 0.000 0.569 112 R N 3.608 124.095 120.500 -0.022 0.000 2.159 112 R HA -0.067 4.273 4.340 -0.001 0.000 0.237 112 R C 1.651 177.893 176.300 -0.097 0.000 1.131 112 R CA 1.133 57.205 56.100 -0.047 0.000 0.982 112 R CB -0.660 29.624 30.300 -0.026 0.000 0.868 112 R HN 0.779 nan 8.270 nan 0.000 0.453 113 V N 0.024 119.869 119.914 -0.115 0.000 2.398 113 V HA -0.162 3.957 4.120 -0.001 0.000 0.236 113 V C 2.563 178.561 176.094 -0.161 0.000 1.054 113 V CA 1.700 63.916 62.300 -0.141 0.000 1.060 113 V CB -0.466 31.269 31.823 -0.147 0.000 0.707 113 V HN 0.489 nan 8.190 nan 0.000 0.480 114 C N -0.312 118.894 119.300 -0.157 0.000 2.527 114 C HA 0.590 5.050 4.460 -0.001 0.000 0.280 114 C C 2.057 176.909 174.990 -0.231 0.000 1.353 114 C CA 0.487 59.398 59.018 -0.178 0.000 1.749 114 C CB 0.035 27.695 27.740 -0.133 0.000 2.088 114 C HN 0.931 nan 8.230 nan 0.000 0.508 115 G N 1.653 110.348 108.800 -0.175 0.000 2.491 115 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.203 115 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.203 115 G C -0.135 174.715 174.900 -0.083 0.000 1.052 115 G CA 0.288 45.284 45.100 -0.173 0.000 0.675 115 G HN 0.836 nan 8.290 nan 0.000 0.504 116 D N 1.634 122.004 120.400 -0.050 0.000 2.369 116 D HA 0.218 4.857 4.640 -0.001 0.000 0.241 116 D C 0.544 176.825 176.300 -0.031 0.000 1.271 116 D CA 0.065 54.050 54.000 -0.024 0.000 0.942 116 D CB 0.452 41.247 40.800 -0.008 0.000 1.129 116 D HN 0.488 nan 8.370 nan 0.000 0.476 117 K N -0.543 119.844 120.400 -0.021 0.000 2.543 117 K HA 0.138 4.457 4.320 -0.001 0.000 0.279 117 K C -0.516 176.074 176.600 -0.016 0.000 1.001 117 K CA -0.195 56.080 56.287 -0.019 0.000 1.088 117 K CB 0.096 32.590 32.500 -0.009 0.000 0.863 117 K HN 0.509 nan 8.250 nan 0.000 0.488 118 A N 3.165 125.979 122.820 -0.010 0.000 2.327 118 A HA 0.168 4.487 4.320 -0.001 0.000 0.283 118 A C 0.751 178.366 177.584 0.051 0.000 1.127 118 A CA -0.103 51.942 52.037 0.014 0.000 0.810 118 A CB 0.756 19.791 19.000 0.059 0.000 1.066 118 A HN 0.860 nan 8.150 nan 0.000 0.492 119 S N 1.339 117.065 115.700 0.043 0.000 2.671 119 S HA 0.482 4.951 4.470 -0.001 0.000 0.220 119 S C 0.825 175.625 174.600 0.333 0.000 0.951 119 S CA 0.507 58.783 58.200 0.126 0.000 0.932 119 S CB -0.822 62.427 63.200 0.081 0.000 0.777 119 S HN 2.423 nan 8.310 nan 0.000 0.508 120 G N 0.661 109.695 108.800 0.391 0.000 2.325 120 G HA2 0.216 4.175 3.960 -0.001 0.000 0.285 120 G HA3 0.216 4.175 3.960 -0.001 0.000 0.285 120 G C -1.559 173.772 174.900 0.718 0.000 1.303 120 G CA -0.849 44.570 45.100 0.531 0.000 0.970 120 G HN 0.313 nan 8.290 nan 0.000 0.490 121 F N 2.930 122.978 119.950 0.163 0.000 2.350 121 F HA 0.672 5.199 4.527 -0.001 0.000 0.365 121 F C 0.322 176.072 175.800 -0.083 0.000 1.122 121 F CA -0.544 57.326 58.000 -0.217 0.000 1.139 121 F CB 0.218 38.930 39.000 -0.480 0.000 1.220 121 F HN 0.456 nan 8.300 nan 0.000 0.499 122 H N 4.935 123.779 119.070 -0.378 0.000 2.572 122 H HA 0.182 4.737 4.556 -0.001 0.000 0.359 122 H C -0.643 174.525 175.328 -0.267 0.000 1.134 122 H CA -0.978 54.919 56.048 -0.252 0.000 1.187 122 H CB 1.153 30.963 29.762 0.079 0.000 1.597 122 H HN 0.627 nan 8.280 nan 0.000 0.524 123 Y N 0.810 120.929 120.300 -0.301 0.000 2.973 123 Y HA -0.278 4.272 4.550 -0.001 0.000 0.210 123 Y C 1.498 177.177 175.900 -0.368 0.000 1.191 123 Y CA 0.925 58.893 58.100 -0.221 0.000 0.991 123 Y CB -1.691 36.864 38.460 0.159 0.000 1.231 123 Y HN 1.201 nan 8.280 nan 0.000 0.504 124 G N -1.430 107.001 108.800 -0.615 0.000 2.160 124 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.251 124 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.251 124 G C -0.295 174.193 174.900 -0.686 0.000 1.008 124 G CA 0.147 44.861 45.100 -0.643 0.000 0.724 124 G HN 1.324 nan 8.290 nan 0.000 0.514 125 V N -0.566 118.729 119.914 -1.032 0.000 3.106 125 V HA 0.422 4.541 4.120 -0.001 0.000 0.280 125 V C -0.761 175.253 176.094 -0.133 0.000 1.525 125 V CA -1.262 60.860 62.300 -0.297 0.000 0.999 125 V CB 1.687 33.432 31.823 -0.130 0.000 1.186 125 V HN 0.351 nan 8.190 nan 0.000 0.448 126 H N 3.990 123.211 119.070 0.252 0.000 3.017 126 H HA 0.702 5.257 4.556 -0.001 0.000 0.276 126 H C 0.275 175.631 175.328 0.047 0.000 1.062 126 H CA 0.972 57.144 56.048 0.207 0.000 1.486 126 H CB 1.180 31.055 29.762 0.188 0.000 1.507 126 H HN 0.936 nan 8.280 nan 0.000 0.508 127 A N 2.750 125.635 122.820 0.109 0.000 2.566 127 A HA 0.435 4.754 4.320 -0.001 0.000 0.292 127 A C 0.068 177.584 177.584 -0.114 0.000 1.112 127 A CA -0.677 51.340 52.037 -0.034 0.000 0.707 127 A CB 0.657 19.602 19.000 -0.091 0.000 1.302 127 A HN 0.845 nan 8.150 nan 0.000 0.409 128 C N -0.181 119.057 119.300 -0.103 0.000 2.656 128 C HA 0.546 5.005 4.460 -0.001 0.000 0.391 128 C C 1.567 176.470 174.990 -0.145 0.000 1.300 128 C CA 0.224 59.181 59.018 -0.101 0.000 2.302 128 C CB 0.261 27.961 27.740 -0.067 0.000 2.655 128 C HN 1.040 nan 8.230 nan 0.000 0.656 129 E N 1.438 121.574 120.200 -0.106 0.000 2.085 129 E HA 0.001 4.350 4.350 -0.001 0.000 0.194 129 E C 2.183 178.764 176.600 -0.030 0.000 0.994 129 E CA 2.278 58.630 56.400 -0.078 0.000 0.801 129 E CB -0.661 29.030 29.700 -0.015 0.000 0.743 129 E HN 0.986 nan 8.360 nan 0.000 0.453 130 G N -0.260 108.527 108.800 -0.021 0.000 2.453 130 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.215 130 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.215 130 G C 1.886 176.806 174.900 0.033 0.000 1.201 130 G CA 0.993 46.096 45.100 0.006 0.000 0.784 130 G HN 0.438 nan 8.290 nan 0.000 0.545 131 C N 0.405 119.697 119.300 -0.014 0.000 2.403 131 C HA 0.009 4.468 4.460 -0.001 0.000 0.282 131 C C 2.680 177.722 174.990 0.088 0.000 1.297 131 C CA 1.084 60.114 59.018 0.022 0.000 1.785 131 C CB -0.729 26.976 27.740 -0.060 0.000 1.963 131 C HN 0.599 nan 8.230 nan 0.000 0.507 132 K N 1.063 121.471 120.400 0.013 0.000 1.963 132 K HA -0.112 4.207 4.320 -0.001 0.000 0.216 132 K C 2.255 178.912 176.600 0.095 0.000 1.045 132 K CA 1.983 58.291 56.287 0.037 0.000 0.954 132 K CB -0.874 31.613 32.500 -0.022 0.000 0.732 132 K HN 0.398 nan 8.250 nan 0.000 0.442 133 G N 0.841 109.706 108.800 0.108 0.000 2.550 133 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.222 133 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.222 133 G C 1.349 176.334 174.900 0.142 0.000 1.113 133 G CA 1.094 46.262 45.100 0.113 0.000 0.748 133 G HN 0.445 nan 8.290 nan 0.000 0.585 134 F N 0.599 120.578 119.950 0.049 0.000 2.031 134 F HA 0.031 4.558 4.527 -0.001 0.000 0.295 134 F C 2.312 178.210 175.800 0.162 0.000 1.133 134 F CA 1.558 59.614 58.000 0.092 0.000 1.188 134 F CB -0.767 38.283 39.000 0.084 0.000 0.974 134 F HN 0.158 nan 8.300 nan 0.000 0.473 135 F N 0.852 120.804 119.950 0.003 0.000 2.085 135 F HA -0.364 4.162 4.527 -0.001 0.000 0.299 135 F C 2.791 178.450 175.800 -0.235 0.000 1.096 135 F CA 2.014 59.931 58.000 -0.140 0.000 1.227 135 F CB -0.342 38.480 39.000 -0.297 0.000 0.983 135 F HN -0.028 nan 8.300 nan 0.000 0.482 136 R N 0.382 120.685 120.500 -0.328 0.000 2.061 136 R HA -0.149 4.191 4.340 -0.001 0.000 0.230 136 R C 2.454 178.638 176.300 -0.194 0.000 1.140 136 R CA 1.488 57.404 56.100 -0.306 0.000 0.940 136 R CB -0.400 29.854 30.300 -0.077 0.000 0.839 136 R HN 0.199 nan 8.270 nan 0.000 0.429 137 R N -0.272 120.154 120.500 -0.123 0.000 2.153 137 R HA -0.165 4.175 4.340 -0.001 0.000 0.252 137 R C 2.185 178.372 176.300 -0.188 0.000 1.158 137 R CA 2.206 58.240 56.100 -0.111 0.000 0.975 137 R CB -0.517 29.748 30.300 -0.059 0.000 0.871 137 R HN 0.396 nan 8.270 nan 0.000 0.450 138 T N 1.554 115.935 114.554 -0.288 0.000 2.545 138 T HA -0.168 4.181 4.350 -0.001 0.000 0.261 138 T C 1.890 176.391 174.700 -0.331 0.000 1.097 138 T CA 1.931 63.809 62.100 -0.369 0.000 1.189 138 T CB -0.270 68.361 68.868 -0.395 0.000 0.863 138 T HN 0.438 nan 8.240 nan 0.000 0.405 139 I N -0.722 119.668 120.570 -0.301 0.000 2.876 139 I HA 0.229 4.398 4.170 -0.001 0.000 0.264 139 I C 2.267 178.262 176.117 -0.203 0.000 1.204 139 I CA 0.879 62.030 61.300 -0.248 0.000 1.485 139 I CB -0.335 37.514 38.000 -0.252 0.000 1.103 139 I HN -0.022 nan 8.210 nan 0.000 0.446 140 R N 1.145 121.536 120.500 -0.182 0.000 2.325 140 R HA 0.297 4.636 4.340 -0.001 0.000 0.214 140 R C 0.821 177.053 176.300 -0.112 0.000 0.961 140 R CA 0.375 56.401 56.100 -0.124 0.000 1.086 140 R CB 0.112 30.370 30.300 -0.070 0.000 1.037 140 R HN 0.504 nan 8.270 nan 0.000 0.493 141 L N -0.819 120.319 121.223 -0.142 0.000 3.888 141 L HA 0.151 4.490 4.340 -0.001 0.000 0.369 141 L C -0.495 176.276 176.870 -0.164 0.000 1.200 141 L CA -0.312 54.450 54.840 -0.130 0.000 1.268 141 L CB 0.589 42.577 42.059 -0.118 0.000 1.573 141 L HN 0.029 nan 8.230 nan 0.000 0.632 142 K N 2.330 122.613 120.400 -0.195 0.000 4.075 142 K HA -0.163 4.156 4.320 -0.001 0.000 0.278 142 K C -0.379 176.057 176.600 -0.274 0.000 0.862 142 K CA 0.505 56.660 56.287 -0.219 0.000 0.762 142 K CB -1.217 31.192 32.500 -0.151 0.000 1.660 142 K HN 0.314 nan 8.250 nan 0.000 0.437 143 L N 1.657 122.637 121.223 -0.406 0.000 2.421 143 L HA 0.503 4.843 4.340 -0.001 0.000 0.263 143 L C 0.752 177.223 176.870 -0.665 0.000 1.122 143 L CA -0.769 53.767 54.840 -0.506 0.000 0.804 143 L CB 0.782 42.492 42.059 -0.582 0.000 1.150 143 L HN 0.228 nan 8.230 nan 0.000 0.457 144 I N 1.496 121.739 120.570 -0.544 0.000 2.493 144 I HA 0.248 4.417 4.170 -0.001 0.000 0.279 144 I C -1.025 174.919 176.117 -0.288 0.000 1.045 144 I CA -0.544 60.511 61.300 -0.409 0.000 1.106 144 I CB 1.051 38.932 38.000 -0.199 0.000 1.216 144 I HN 0.332 nan 8.210 nan 0.000 0.459 145 Y N 2.865 123.165 120.300 0.000 0.000 2.301 145 Y HA 0.276 4.825 4.550 -0.001 0.000 0.325 145 Y C 0.613 176.528 175.900 0.025 0.000 1.203 145 Y CA -1.110 57.022 58.100 0.053 0.000 1.255 145 Y CB 0.247 38.800 38.460 0.154 0.000 1.232 145 Y HN 0.492 nan 8.280 nan 0.000 0.501 146 D N 0.980 121.467 120.400 0.144 0.000 2.478 146 D HA 0.036 4.676 4.640 -0.001 0.000 0.234 146 D C 0.531 176.694 176.300 -0.229 0.000 1.154 146 D CA 0.020 54.005 54.000 -0.025 0.000 0.874 146 D CB 0.568 41.363 40.800 -0.008 0.000 1.198 146 D HN 0.425 nan 8.370 nan 0.000 0.455 147 R N 0.628 120.854 120.500 -0.457 0.000 3.064 147 R HA 0.424 4.763 4.340 -0.001 0.000 0.280 147 R C -0.806 175.093 176.300 -0.669 0.000 1.182 147 R CA -0.245 55.221 56.100 -1.057 0.000 1.155 147 R CB 0.380 30.333 30.300 -0.579 0.000 1.112 147 R HN 0.600 nan 8.270 nan 0.000 0.564 148 C N 0.565 119.588 119.300 -0.461 0.000 3.234 148 C HA 0.116 4.575 4.460 -0.001 0.000 0.439 148 C C 0.079 175.161 174.990 0.152 0.000 0.946 148 C CA -0.802 58.231 59.018 0.024 0.000 1.193 148 C CB 1.222 29.104 27.740 0.236 0.000 1.579 148 C HN 0.995 nan 8.230 nan 0.000 0.614 149 D N 2.417 122.870 120.400 0.087 0.000 2.354 149 D HA 0.140 4.779 4.640 -0.001 0.000 0.209 149 D C 0.410 176.764 176.300 0.091 0.000 1.015 149 D CA 0.484 54.539 54.000 0.091 0.000 0.867 149 D CB 0.321 41.150 40.800 0.048 0.000 0.933 149 D HN 0.690 nan 8.370 nan 0.000 0.520 150 L N 2.154 123.431 121.223 0.090 0.000 2.315 150 L HA 0.180 4.519 4.340 -0.001 0.000 0.283 150 L C 0.765 177.683 176.870 0.080 0.000 1.089 150 L CA -0.343 54.539 54.840 0.070 0.000 0.833 150 L CB 0.595 42.687 42.059 0.055 0.000 1.170 150 L HN -0.215 nan 8.230 nan 0.000 0.442 151 N N 2.617 121.351 118.700 0.057 0.000 3.127 151 N HA -0.003 4.736 4.740 -0.001 0.000 0.317 151 N C -0.365 175.161 175.510 0.027 0.000 1.242 151 N CA -0.025 53.049 53.050 0.041 0.000 1.203 151 N CB -0.100 38.401 38.487 0.024 0.000 1.462 151 N HN 0.613 nan 8.380 nan 0.000 0.546 152 C N 1.888 121.211 119.300 0.037 0.000 2.255 152 C HA -0.039 4.420 4.460 -0.001 0.000 0.401 152 C C 1.145 176.138 174.990 0.005 0.000 1.529 152 C CA -0.404 58.627 59.018 0.023 0.000 1.418 152 C CB -1.046 26.711 27.740 0.030 0.000 2.522 152 C HN 0.268 nan 8.230 nan 0.000 0.616 153 R N 3.528 124.032 120.500 0.007 0.000 2.370 153 R HA 0.251 4.590 4.340 -0.001 0.000 0.309 153 R C -0.286 176.017 176.300 0.005 0.000 1.059 153 R CA -0.122 55.980 56.100 0.005 0.000 0.981 153 R CB 0.274 30.590 30.300 0.026 0.000 0.972 153 R HN 0.529 nan 8.270 nan 0.000 0.437 154 I N 3.690 124.242 120.570 -0.029 0.000 2.395 154 I HA 0.147 4.316 4.170 -0.001 0.000 0.289 154 I C 0.748 176.843 176.117 -0.036 0.000 1.023 154 I CA 0.290 61.562 61.300 -0.047 0.000 1.350 154 I CB 0.374 38.312 38.000 -0.102 0.000 1.409 154 I HN 0.268 nan 8.210 nan 0.000 0.507 155 H N 4.288 123.314 119.070 -0.074 0.000 2.961 155 H HA 0.231 4.787 4.556 -0.001 0.000 0.371 155 H C 0.564 175.851 175.328 -0.068 0.000 1.190 155 H CA -0.767 55.243 56.048 -0.063 0.000 1.138 155 H CB 1.996 31.729 29.762 -0.048 0.000 1.816 155 H HN 0.492 nan 8.280 nan 0.000 0.551 156 K N 2.888 123.436 120.400 0.247 0.000 2.071 156 K HA -0.217 4.103 4.320 -0.001 0.000 0.217 156 K C 1.749 178.395 176.600 0.077 0.000 1.054 156 K CA 2.307 58.672 56.287 0.129 0.000 0.937 156 K CB -0.137 32.455 32.500 0.152 0.000 0.719 156 K HN 0.485 nan 8.250 nan 0.000 0.454 157 K N 0.253 120.700 120.400 0.079 0.000 1.978 157 K HA -0.086 4.233 4.320 -0.001 0.000 0.214 157 K C 0.131 176.720 176.600 -0.018 0.000 1.049 157 K CA 1.803 58.083 56.287 -0.012 0.000 0.939 157 K CB -0.419 32.032 32.500 -0.082 0.000 0.721 157 K HN 0.411 nan 8.250 nan 0.000 0.441 158 S N 0.786 116.479 115.700 -0.012 0.000 2.475 158 S HA 0.288 4.757 4.470 -0.001 0.000 0.249 158 S C 0.390 174.974 174.600 -0.028 0.000 1.298 158 S CA -0.846 57.339 58.200 -0.026 0.000 1.125 158 S CB 1.015 64.198 63.200 -0.030 0.000 1.054 158 S HN 0.427 nan 8.310 nan 0.000 0.484 159 R N 1.852 122.318 120.500 -0.058 0.000 2.257 159 R HA 0.306 4.645 4.340 -0.001 0.000 0.195 159 R C 0.389 176.591 176.300 -0.164 0.000 0.921 159 R CA -0.197 55.838 56.100 -0.109 0.000 1.069 159 R CB -0.313 29.909 30.300 -0.130 0.000 1.115 159 R HN 0.383 nan 8.270 nan 0.000 0.571 160 N N 1.177 119.797 118.700 -0.134 0.000 2.362 160 N HA 0.047 4.786 4.740 -0.001 0.000 0.204 160 N C 0.361 175.812 175.510 -0.099 0.000 1.166 160 N CA 0.143 53.107 53.050 -0.143 0.000 0.831 160 N CB 0.499 38.924 38.487 -0.103 0.000 1.008 160 N HN 0.237 nan 8.380 nan 0.000 0.472 161 K N 0.212 120.563 120.400 -0.082 0.000 2.031 161 K HA 0.010 4.329 4.320 -0.001 0.000 0.205 161 K C 0.724 177.298 176.600 -0.043 0.000 1.049 161 K CA 0.525 56.782 56.287 -0.050 0.000 0.939 161 K CB -0.024 32.455 32.500 -0.036 0.000 0.717 161 K HN 0.101 nan 8.250 nan 0.000 0.438 162 C N 1.461 120.730 119.300 -0.051 0.000 2.446 162 C HA 0.269 4.728 4.460 -0.001 0.000 0.329 162 C C 1.434 176.398 174.990 -0.044 0.000 1.166 162 C CA -0.752 58.257 59.018 -0.015 0.000 1.341 162 C CB 0.843 28.607 27.740 0.040 0.000 1.970 162 C HN 0.438 nan 8.230 nan 0.000 0.452 163 Q N 2.374 122.133 119.800 -0.068 0.000 2.020 163 Q HA -0.158 4.182 4.340 -0.001 0.000 0.198 163 Q C 1.365 177.455 176.000 0.151 0.000 0.974 163 Q CA 1.647 57.362 55.803 -0.147 0.000 0.829 163 Q CB -0.172 28.145 28.738 -0.701 0.000 0.894 163 Q HN 0.943 nan 8.270 nan 0.000 0.433 164 Y N 0.812 121.204 120.300 0.153 0.000 2.228 164 Y HA -0.344 4.205 4.550 -0.001 0.000 0.285 164 Y C 1.999 178.058 175.900 0.264 0.000 1.178 164 Y CA 1.106 59.394 58.100 0.313 0.000 1.202 164 Y CB -0.326 38.264 38.460 0.216 0.000 0.974 164 Y HN 0.169 nan 8.280 nan 0.000 0.527 165 C N -0.774 118.590 119.300 0.107 0.000 2.507 165 C HA 0.062 4.521 4.460 -0.001 0.000 0.280 165 C C 2.761 177.739 174.990 -0.019 0.000 1.345 165 C CA 0.632 59.637 59.018 -0.022 0.000 1.736 165 C CB -0.908 26.844 27.740 0.019 0.000 2.060 165 C HN 0.533 nan 8.230 nan 0.000 0.498 166 R N 0.023 120.522 120.500 -0.001 0.000 2.092 166 R HA -0.134 4.205 4.340 -0.001 0.000 0.231 166 R C 2.055 178.450 176.300 0.159 0.000 1.119 166 R CA 1.530 57.583 56.100 -0.078 0.000 0.970 166 R CB -0.441 29.602 30.300 -0.429 0.000 0.864 166 R HN 0.506 nan 8.270 nan 0.000 0.440 167 F N 1.531 121.659 119.950 0.296 0.000 2.186 167 F HA -0.134 4.392 4.527 -0.001 0.000 0.299 167 F C 2.304 178.160 175.800 0.094 0.000 1.090 167 F CA 1.405 59.631 58.000 0.376 0.000 1.307 167 F CB -0.242 39.033 39.000 0.458 0.000 1.019 167 F HN 0.017 nan 8.300 nan 0.000 0.489 168 Q N 1.042 120.801 119.800 -0.068 0.000 2.002 168 Q HA -0.249 4.090 4.340 -0.001 0.000 0.204 168 Q C 2.332 178.190 176.000 -0.236 0.000 0.988 168 Q CA 2.474 58.139 55.803 -0.229 0.000 0.843 168 Q CB -0.496 28.087 28.738 -0.257 0.000 0.908 168 Q HN 0.478 nan 8.270 nan 0.000 0.420 169 K N -0.854 119.443 120.400 -0.170 0.000 2.113 169 K HA -0.188 4.131 4.320 -0.001 0.000 0.208 169 K C 2.099 178.566 176.600 -0.222 0.000 1.047 169 K CA 1.573 57.761 56.287 -0.165 0.000 0.928 169 K CB -0.527 31.893 32.500 -0.133 0.000 0.716 169 K HN 0.308 nan 8.250 nan 0.000 0.446 170 C N 0.838 119.975 119.300 -0.271 0.000 2.359 170 C HA -0.170 4.290 4.460 -0.001 0.000 0.277 170 C C 2.532 177.240 174.990 -0.470 0.000 1.192 170 C CA 1.214 59.994 59.018 -0.396 0.000 1.759 170 C CB -1.023 26.443 27.740 -0.457 0.000 2.038 170 C HN 0.545 nan 8.230 nan 0.000 0.448 171 L N 0.935 121.848 121.223 -0.517 0.000 2.012 171 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 171 L C 2.915 179.643 176.870 -0.237 0.000 1.073 171 L CA 1.749 56.364 54.840 -0.375 0.000 0.748 171 L CB -1.159 40.686 42.059 -0.356 0.000 0.891 171 L HN 0.403 nan 8.230 nan 0.000 0.431 172 A N 0.579 123.274 122.820 -0.209 0.000 1.915 172 A HA -0.231 4.089 4.320 -0.001 0.000 0.220 172 A C 2.198 179.709 177.584 -0.122 0.000 1.198 172 A CA 2.647 54.601 52.037 -0.139 0.000 0.647 172 A CB -1.166 17.759 19.000 -0.125 0.000 0.825 172 A HN 0.391 nan 8.150 nan 0.000 0.456 173 V N -4.035 115.791 119.914 -0.147 0.000 3.461 173 V HA 0.501 4.620 4.120 -0.001 0.000 0.267 173 V C 1.452 177.479 176.094 -0.110 0.000 1.186 173 V CA 1.098 63.330 62.300 -0.115 0.000 1.154 173 V CB -0.670 31.082 31.823 -0.117 0.000 0.802 173 V HN 1.606 nan 8.190 nan 0.000 0.474 174 G N -0.972 107.740 108.800 -0.147 0.000 2.205 174 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.180 174 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.180 174 G C -0.036 174.751 174.900 -0.188 0.000 1.004 174 G CA -0.098 44.929 45.100 -0.121 0.000 0.670 174 G HN 0.252 nan 8.290 nan 0.000 0.496 175 M N 1.879 121.257 119.600 -0.370 0.000 2.501 175 M HA 0.377 4.856 4.480 -0.001 0.000 0.363 175 M C 0.521 176.666 176.300 -0.259 0.000 1.708 175 M CA 0.979 55.870 55.300 -0.683 0.000 1.078 175 M CB -0.031 31.630 32.600 -1.564 0.000 2.107 175 M HN 0.401 nan 8.290 nan 0.000 0.466 176 S N 1.955 117.751 115.700 0.161 0.000 2.543 176 S HA 0.281 4.750 4.470 -0.001 0.000 0.271 176 S C 0.462 175.318 174.600 0.427 0.000 1.148 176 S CA -0.637 57.789 58.200 0.377 0.000 0.914 176 S CB 1.038 64.337 63.200 0.164 0.000 1.096 176 S HN 0.765 nan 8.310 nan 0.000 0.471 177 H N 3.179 122.462 119.070 0.355 0.000 2.555 177 H HA 0.175 4.731 4.556 -0.001 0.000 0.269 177 H C 0.553 175.952 175.328 0.118 0.000 0.988 177 H CA 0.804 56.996 56.048 0.240 0.000 1.178 177 H CB 0.326 30.176 29.762 0.147 0.000 1.373 177 H HN 0.484 nan 8.280 nan 0.000 0.588 178 N N -0.159 118.669 118.700 0.214 0.000 2.362 178 N HA 0.080 4.820 4.740 -0.001 0.000 0.204 178 N C 0.580 176.144 175.510 0.089 0.000 1.166 178 N CA 0.445 53.579 53.050 0.139 0.000 0.831 178 N CB 0.572 39.129 38.487 0.118 0.000 1.008 178 N HN 0.263 nan 8.380 nan 0.000 0.472 179 A N -0.252 122.597 122.820 0.048 0.000 2.671 179 A HA 0.225 4.544 4.320 -0.001 0.000 0.265 179 A C 0.305 177.833 177.584 -0.093 0.000 1.148 179 A CA -0.446 51.593 52.037 0.004 0.000 0.977 179 A CB -0.310 18.685 19.000 -0.008 0.000 1.242 179 A HN 0.261 nan 8.150 nan 0.000 0.591 180 I N -0.239 120.231 120.570 -0.167 0.000 2.818 180 I HA 0.104 4.274 4.170 -0.001 0.000 0.285 180 I C 0.412 176.456 176.117 -0.122 0.000 1.160 180 I CA 0.237 61.319 61.300 -0.363 0.000 1.370 180 I CB -0.181 37.536 38.000 -0.471 0.000 1.440 180 I HN 0.198 nan 8.210 nan 0.000 0.555 181 R N 7.382 127.815 120.500 -0.111 0.000 2.522 181 R HA 0.360 4.700 4.340 -0.001 0.000 0.290 181 R C -0.625 175.699 176.300 0.040 0.000 1.216 181 R CA -0.662 55.485 56.100 0.079 0.000 1.250 181 R CB 0.235 30.661 30.300 0.210 0.000 1.143 181 R HN 0.550 nan 8.270 nan 0.000 0.553 182 F N 1.732 121.660 119.950 -0.038 0.000 2.532 182 F HA 0.177 4.704 4.527 -0.001 0.000 0.323 182 F C 1.847 177.632 175.800 -0.025 0.000 1.234 182 F CA 2.098 60.067 58.000 -0.052 0.000 1.323 182 F CB 0.443 39.412 39.000 -0.051 0.000 1.183 182 F HN 0.797 nan 8.300 nan 0.000 0.589 183 G N 0.937 109.837 108.800 0.166 0.000 2.553 183 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.242 183 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.242 183 G C -0.745 174.190 174.900 0.059 0.000 1.277 183 G CA -0.116 45.053 45.100 0.115 0.000 0.910 183 G HN 0.891 nan 8.290 nan 0.000 0.576 184 R N -0.584 119.944 120.500 0.047 0.000 2.598 184 R HA 0.713 5.053 4.340 -0.001 0.000 0.279 184 R C 0.234 176.546 176.300 0.020 0.000 0.984 184 R CA -0.794 55.324 56.100 0.030 0.000 0.999 184 R CB 1.017 31.333 30.300 0.026 0.000 1.114 184 R HN 0.743 nan 8.270 nan 0.000 0.493 185 M N 6.206 125.812 119.600 0.010 0.000 2.157 185 M HA 0.283 4.763 4.480 -0.001 0.000 0.354 185 M C -1.548 174.748 176.300 -0.007 0.000 1.170 185 M CA -2.013 53.283 55.300 -0.006 0.000 1.060 185 M CB 1.584 34.174 32.600 -0.017 0.000 1.615 185 M HN 0.683 nan 8.290 nan 0.000 0.460 186 P HA -0.158 nan 4.420 nan 0.000 0.199 186 P C -0.360 176.933 177.300 -0.011 0.000 1.118 186 P CA 1.274 64.369 63.100 -0.009 0.000 0.913 186 P CB -0.213 31.482 31.700 -0.009 0.000 0.738 187 Q N 0.305 120.094 119.800 -0.017 0.000 3.006 187 Q HA 0.396 4.735 4.340 -0.001 0.000 0.260 187 Q C 0.431 176.418 176.000 -0.022 0.000 1.356 187 Q CA -0.256 55.537 55.803 -0.017 0.000 1.070 187 Q CB 0.142 28.869 28.738 -0.017 0.000 1.507 187 Q HN 0.241 nan 8.270 nan 0.000 0.568 188 A N 1.505 124.315 122.820 -0.018 0.000 2.247 188 A HA -0.124 4.196 4.320 -0.001 0.000 0.205 188 A C 1.522 179.097 177.584 -0.016 0.000 1.261 188 A CA 0.960 52.987 52.037 -0.018 0.000 0.853 188 A CB -0.271 18.724 19.000 -0.008 0.000 0.793 188 A HN 0.771 nan 8.150 nan 0.000 0.487 189 E N -0.340 119.850 120.200 -0.016 0.000 2.290 189 E HA -0.003 4.346 4.350 -0.001 0.000 0.199 189 E C 1.895 178.485 176.600 -0.017 0.000 0.912 189 E CA 0.358 56.749 56.400 -0.014 0.000 0.924 189 E CB -0.099 29.595 29.700 -0.010 0.000 0.901 189 E HN 0.523 nan 8.360 nan 0.000 0.487 190 K N 0.652 121.040 120.400 -0.020 0.000 2.152 190 K HA -0.163 4.156 4.320 -0.001 0.000 0.206 190 K C 1.185 177.770 176.600 -0.024 0.000 1.048 190 K CA 1.542 57.816 56.287 -0.021 0.000 0.933 190 K CB 0.161 32.646 32.500 -0.024 0.000 0.721 190 K HN 0.052 nan 8.250 nan 0.000 0.447 191 E N 0.246 120.429 120.200 -0.029 0.000 2.447 191 E HA -0.055 4.294 4.350 -0.001 0.000 0.195 191 E C 0.954 177.539 176.600 -0.025 0.000 1.028 191 E CA 0.416 56.797 56.400 -0.031 0.000 0.876 191 E CB 0.308 29.983 29.700 -0.042 0.000 0.885 191 E HN 0.274 nan 8.360 nan 0.000 0.500 192 K N 1.661 122.048 120.400 -0.022 0.000 2.504 192 K HA 0.022 4.341 4.320 -0.001 0.000 0.199 192 K C 0.414 177.004 176.600 -0.017 0.000 1.028 192 K CA -0.090 56.185 56.287 -0.019 0.000 1.164 192 K CB -0.214 32.277 32.500 -0.015 0.000 0.877 192 K HN -0.017 nan 8.250 nan 0.000 0.508 193 L N -0.026 121.187 121.223 -0.018 0.000 2.974 193 L HA 0.161 4.500 4.340 -0.001 0.000 0.250 193 L C -0.066 176.795 176.870 -0.016 0.000 1.376 193 L CA 0.468 55.299 54.840 -0.015 0.000 1.170 193 L CB -0.893 41.157 42.059 -0.015 0.000 1.577 193 L HN 0.113 nan 8.230 nan 0.000 0.429 194 L N -0.226 120.986 121.223 -0.018 0.000 3.634 194 L HA -0.369 3.970 4.340 -0.001 0.000 0.423 194 L C 1.492 178.346 176.870 -0.025 0.000 1.253 194 L CA 0.248 55.076 54.840 -0.020 0.000 0.885 194 L CB -2.031 40.019 42.059 -0.016 0.000 1.789 194 L HN 0.810 nan 8.230 nan 0.000 0.904 195 A N -1.315 121.488 122.820 -0.029 0.000 1.691 195 A HA -0.316 4.003 4.320 -0.001 0.000 0.227 195 A C 0.670 178.241 177.584 -0.022 0.000 0.423 195 A CA 2.155 54.173 52.037 -0.032 0.000 1.102 195 A CB -0.746 18.228 19.000 -0.043 0.000 1.455 195 A HN 0.678 nan 8.150 nan 0.000 0.714 196 E N -0.947 119.240 120.200 -0.021 0.000 2.738 196 E HA 0.399 4.748 4.350 -0.001 0.000 0.347 196 E C 0.135 176.726 176.600 -0.016 0.000 1.077 196 E CA 0.274 56.664 56.400 -0.017 0.000 0.755 196 E CB 0.422 30.113 29.700 -0.015 0.000 1.576 196 E HN 0.746 nan 8.360 nan 0.000 0.379 197 I N -1.483 119.078 120.570 -0.015 0.000 3.434 197 I HA -0.059 4.110 4.170 -0.001 0.000 0.308 197 I C 1.020 177.129 176.117 -0.012 0.000 1.269 197 I CA 0.446 61.738 61.300 -0.013 0.000 1.265 197 I CB -0.497 37.496 38.000 -0.011 0.000 1.005 197 I HN 0.061 nan 8.210 nan 0.000 0.554 198 S N 0.243 115.935 115.700 -0.013 0.000 2.603 198 S HA 0.028 4.498 4.470 -0.001 0.000 0.229 198 S C 1.587 176.180 174.600 -0.013 0.000 0.972 198 S CA 0.749 58.942 58.200 -0.012 0.000 0.935 198 S CB -0.019 63.174 63.200 -0.011 0.000 0.769 198 S HN 0.647 nan 8.310 nan 0.000 0.536 199 S N 0.672 116.364 115.700 -0.014 0.000 3.265 199 S HA 0.063 4.533 4.470 -0.001 0.000 0.259 199 S C 0.808 175.400 174.600 -0.014 0.000 1.089 199 S CA -0.254 57.937 58.200 -0.015 0.000 0.811 199 S CB -0.243 62.946 63.200 -0.018 0.000 0.858 199 S HN 0.323 nan 8.310 nan 0.000 0.452 200 D N 2.615 123.007 120.400 -0.013 0.000 2.332 200 D HA -0.110 4.529 4.640 -0.001 0.000 0.209 200 D C 1.421 177.716 176.300 -0.009 0.000 0.988 200 D CA 1.564 55.558 54.000 -0.011 0.000 0.912 200 D CB -0.188 40.605 40.800 -0.011 0.000 0.899 200 D HN 0.688 nan 8.370 nan 0.000 0.477 201 I N -5.944 114.620 120.570 -0.009 0.000 4.779 201 I HA 0.222 4.391 4.170 -0.001 0.000 0.339 201 I C 0.507 176.620 176.117 -0.008 0.000 1.293 201 I CA -0.129 61.166 61.300 -0.007 0.000 1.324 201 I CB 0.793 38.789 38.000 -0.007 0.000 1.424 201 I HN -0.286 nan 8.210 nan 0.000 0.489 202 D N 1.033 121.428 120.400 -0.009 0.000 2.525 202 D HA 0.036 4.675 4.640 -0.001 0.000 0.248 202 D C 1.864 178.158 176.300 -0.010 0.000 1.000 202 D CA 0.742 54.737 54.000 -0.009 0.000 0.923 202 D CB 0.400 41.195 40.800 -0.009 0.000 1.101 202 D HN 0.247 nan 8.370 nan 0.000 0.493 203 Q N 0.290 120.083 119.800 -0.012 0.000 2.297 203 Q HA 0.165 4.505 4.340 -0.001 0.000 0.203 203 Q C 1.022 177.013 176.000 -0.014 0.000 0.931 203 Q CA 0.163 55.957 55.803 -0.014 0.000 0.885 203 Q CB 0.633 29.360 28.738 -0.017 0.000 0.991 203 Q HN 0.269 nan 8.270 nan 0.000 0.498 204 L N 3.555 124.770 121.223 -0.012 0.000 2.384 204 L HA 0.175 4.514 4.340 -0.001 0.000 0.258 204 L C -0.207 176.658 176.870 -0.008 0.000 1.266 204 L CA -0.069 54.765 54.840 -0.011 0.000 1.162 204 L CB -0.900 41.154 42.059 -0.009 0.000 1.375 204 L HN 0.282 nan 8.230 nan 0.000 0.420 205 N N 0.505 119.200 118.700 -0.009 0.000 4.310 205 N HA 0.094 4.833 4.740 -0.001 0.000 0.212 205 N C -2.786 172.719 175.510 -0.008 0.000 1.277 205 N CA -1.069 51.977 53.050 -0.007 0.000 0.854 205 N CB 0.874 39.358 38.487 -0.006 0.000 1.480 205 N HN -0.178 nan 8.380 nan 0.000 0.489 206 P HA -0.166 nan 4.420 nan 0.000 0.210 206 P C 0.262 177.560 177.300 -0.004 0.000 1.185 206 P CA 1.774 64.871 63.100 -0.005 0.000 0.924 206 P CB 0.139 31.837 31.700 -0.004 0.000 0.786 207 E N -0.725 119.473 120.200 -0.003 0.000 2.499 207 E HA 0.156 4.505 4.350 -0.001 0.000 0.199 207 E C 0.615 177.214 176.600 -0.002 0.000 1.016 207 E CA -0.142 56.258 56.400 -0.001 0.000 0.933 207 E CB 0.057 29.758 29.700 0.001 0.000 1.050 207 E HN 0.119 nan 8.360 nan 0.000 0.462 208 S N 0.821 116.517 115.700 -0.006 0.000 3.009 208 S HA 0.103 4.572 4.470 -0.001 0.000 0.243 208 S C 1.080 175.676 174.600 -0.007 0.000 1.012 208 S CA 0.260 58.454 58.200 -0.009 0.000 1.113 208 S CB 0.121 63.312 63.200 -0.015 0.000 0.827 208 S HN 0.354 nan 8.310 nan 0.000 0.495 209 A N 0.643 123.462 122.820 -0.002 0.000 2.140 209 A HA 0.176 4.495 4.320 -0.001 0.000 0.199 209 A C 1.485 179.074 177.584 0.009 0.000 1.416 209 A CA -0.148 51.890 52.037 0.001 0.000 1.018 209 A CB 0.289 19.289 19.000 -0.000 0.000 1.117 209 A HN 0.341 nan 8.150 nan 0.000 0.480 210 D N 0.877 121.283 120.400 0.009 0.000 2.149 210 D HA -0.063 4.576 4.640 -0.001 0.000 0.201 210 D C 1.908 178.224 176.300 0.027 0.000 0.972 210 D CA 0.961 54.970 54.000 0.015 0.000 0.835 210 D CB -0.088 40.719 40.800 0.011 0.000 0.966 210 D HN 0.428 nan 8.370 nan 0.000 0.476 211 L N 0.720 121.956 121.223 0.022 0.000 1.994 211 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 211 L C 2.409 179.298 176.870 0.032 0.000 1.071 211 L CA 0.958 55.814 54.840 0.027 0.000 0.745 211 L CB -0.417 41.648 42.059 0.010 0.000 0.892 211 L HN -0.129 nan 8.230 nan 0.000 0.431 212 R N 0.158 120.669 120.500 0.018 0.000 2.328 212 R HA -0.000 4.339 4.340 -0.001 0.000 0.207 212 R C 1.846 178.168 176.300 0.037 0.000 1.056 212 R CA 1.028 57.138 56.100 0.016 0.000 1.016 212 R CB -0.572 29.728 30.300 0.000 0.000 0.872 212 R HN 0.404 nan 8.270 nan 0.000 0.471 213 A N -0.049 122.800 122.820 0.047 0.000 1.973 213 A HA 0.020 4.339 4.320 -0.001 0.000 0.210 213 A C 1.977 179.629 177.584 0.113 0.000 1.200 213 A CA 0.003 52.080 52.037 0.066 0.000 0.707 213 A CB -0.169 18.856 19.000 0.041 0.000 0.862 213 A HN 0.177 nan 8.150 nan 0.000 0.461 214 L N 0.281 121.567 121.223 0.105 0.000 2.046 214 L HA -0.015 4.324 4.340 -0.001 0.000 0.208 214 L C 2.600 179.577 176.870 0.178 0.000 1.077 214 L CA 2.099 57.031 54.840 0.153 0.000 0.747 214 L CB -0.788 41.337 42.059 0.111 0.000 0.896 214 L HN 0.355 nan 8.230 nan 0.000 0.432 215 A N -0.236 122.662 122.820 0.130 0.000 1.841 215 A HA -0.314 4.005 4.320 -0.001 0.000 0.216 215 A C 2.370 180.056 177.584 0.170 0.000 1.199 215 A CA 2.268 54.382 52.037 0.128 0.000 0.621 215 A CB -0.872 18.169 19.000 0.069 0.000 0.835 215 A HN 0.423 nan 8.150 nan 0.000 0.445 216 K N -0.579 119.912 120.400 0.151 0.000 2.059 216 K HA -0.272 4.047 4.320 -0.001 0.000 0.212 216 K C 1.924 178.664 176.600 0.233 0.000 1.050 216 K CA 2.499 58.902 56.287 0.194 0.000 0.927 216 K CB -0.673 31.911 32.500 0.140 0.000 0.714 216 K HN 0.711 nan 8.250 nan 0.000 0.447 217 H N -0.040 119.103 119.070 0.121 0.000 2.290 217 H HA -0.071 4.485 4.556 -0.001 0.000 0.298 217 H C 1.833 177.239 175.328 0.129 0.000 1.087 217 H CA 2.415 58.521 56.048 0.097 0.000 1.291 217 H CB -0.416 29.382 29.762 0.059 0.000 1.369 217 H HN 0.204 nan 8.280 nan 0.000 0.492 218 L N -0.911 120.299 121.223 -0.022 0.000 1.989 218 L HA -0.233 4.106 4.340 -0.001 0.000 0.211 218 L C 2.415 179.415 176.870 0.217 0.000 1.071 218 L CA 1.746 56.609 54.840 0.039 0.000 0.749 218 L CB -0.770 41.413 42.059 0.206 0.000 0.890 218 L HN 0.340 nan 8.230 nan 0.000 0.431 219 Y N 1.455 121.819 120.300 0.106 0.000 2.102 219 Y HA -0.355 4.194 4.550 -0.001 0.000 0.280 219 Y C 2.213 178.193 175.900 0.133 0.000 1.178 219 Y CA 2.060 60.207 58.100 0.078 0.000 1.146 219 Y CB -0.455 38.013 38.460 0.013 0.000 0.968 219 Y HN 0.284 nan 8.280 nan 0.000 0.504 220 D N -0.926 119.425 120.400 -0.081 0.000 2.097 220 D HA -0.182 4.457 4.640 -0.001 0.000 0.195 220 D C 2.515 178.748 176.300 -0.111 0.000 0.989 220 D CA 1.697 55.606 54.000 -0.153 0.000 0.827 220 D CB -0.767 40.037 40.800 0.006 0.000 0.966 220 D HN 0.366 nan 8.370 nan 0.000 0.456 221 S N -0.868 114.778 115.700 -0.090 0.000 2.382 221 S HA -0.235 4.235 4.470 -0.001 0.000 0.228 221 S C 2.024 176.683 174.600 0.098 0.000 1.027 221 S CA 0.808 58.971 58.200 -0.062 0.000 0.991 221 S CB -0.449 62.610 63.200 -0.235 0.000 0.823 221 S HN 0.342 nan 8.310 nan 0.000 0.469 222 Y N 2.005 122.344 120.300 0.065 0.000 2.145 222 Y HA -0.047 4.502 4.550 -0.001 0.000 0.286 222 Y C 1.989 177.796 175.900 -0.155 0.000 1.145 222 Y CA 1.562 59.614 58.100 -0.080 0.000 1.148 222 Y CB -0.460 37.984 38.460 -0.027 0.000 0.981 222 Y HN 0.233 nan 8.280 nan 0.000 0.507 223 I N 0.421 121.033 120.570 0.070 0.000 2.208 223 I HA -0.302 3.867 4.170 -0.001 0.000 0.245 223 I C 2.089 178.157 176.117 -0.082 0.000 1.097 223 I CA 1.653 62.939 61.300 -0.024 0.000 1.363 223 I CB -1.027 36.845 38.000 -0.213 0.000 1.051 223 I HN 0.208 nan 8.210 nan 0.000 0.413 224 K N 0.699 121.027 120.400 -0.120 0.000 2.103 224 K HA -0.002 4.318 4.320 -0.001 0.000 0.204 224 K C 2.286 178.762 176.600 -0.207 0.000 1.052 224 K CA 0.977 57.188 56.287 -0.127 0.000 0.945 224 K CB -0.298 32.143 32.500 -0.098 0.000 0.722 224 K HN 0.131 nan 8.250 nan 0.000 0.443 225 S N 0.037 115.517 115.700 -0.367 0.000 2.383 225 S HA 0.015 4.484 4.470 -0.001 0.000 0.227 225 S C 0.043 174.246 174.600 -0.661 0.000 1.026 225 S CA 0.774 58.620 58.200 -0.592 0.000 0.981 225 S CB -0.161 62.499 63.200 -0.899 0.000 0.818 225 S HN 0.083 nan 8.310 nan 0.000 0.472 226 F N 2.433 122.207 119.950 -0.293 0.000 2.361 226 F HA 0.371 4.897 4.527 -0.001 0.000 0.364 226 F C -1.203 174.497 175.800 -0.166 0.000 1.120 226 F CA -3.004 54.821 58.000 -0.293 0.000 1.102 226 F CB 0.486 39.168 39.000 -0.529 0.000 1.183 226 F HN -0.046 nan 8.300 nan 0.000 0.476 227 P HA -0.186 nan 4.420 nan 0.000 0.214 227 P C 0.415 177.751 177.300 0.060 0.000 1.163 227 P CA 1.142 64.266 63.100 0.041 0.000 0.889 227 P CB 0.574 32.294 31.700 0.033 0.000 0.790 228 L N 1.483 122.743 121.223 0.063 0.000 2.321 228 L HA 0.294 4.633 4.340 -0.001 0.000 0.272 228 L C 0.648 177.563 176.870 0.074 0.000 1.050 228 L CA -0.693 54.185 54.840 0.063 0.000 0.893 228 L CB -0.098 41.990 42.059 0.047 0.000 1.272 228 L HN 0.019 nan 8.230 nan 0.000 0.435 229 T N 0.373 115.002 114.554 0.126 0.000 2.681 229 T HA 0.078 4.428 4.350 -0.001 0.000 0.333 229 T C 1.075 175.863 174.700 0.147 0.000 1.049 229 T CA 0.372 62.592 62.100 0.200 0.000 1.002 229 T CB 0.418 69.469 68.868 0.305 0.000 1.161 229 T HN 0.627 nan 8.240 nan 0.000 0.519 230 K N -0.433 120.069 120.400 0.169 0.000 2.243 230 K HA 0.143 4.463 4.320 -0.001 0.000 0.201 230 K C 2.416 179.076 176.600 0.099 0.000 1.051 230 K CA 0.728 57.086 56.287 0.118 0.000 0.970 230 K CB -0.708 31.861 32.500 0.114 0.000 0.755 230 K HN 0.651 nan 8.250 nan 0.000 0.465 231 A N 1.722 124.609 122.820 0.111 0.000 1.858 231 A HA -0.179 4.141 4.320 -0.001 0.000 0.216 231 A C 1.841 179.473 177.584 0.081 0.000 1.190 231 A CA 1.737 53.828 52.037 0.091 0.000 0.617 231 A CB -0.342 18.721 19.000 0.104 0.000 0.827 231 A HN 0.249 nan 8.150 nan 0.000 0.443 232 K N 0.594 121.047 120.400 0.088 0.000 2.097 232 K HA 0.058 4.378 4.320 -0.001 0.000 0.206 232 K C 2.108 178.751 176.600 0.071 0.000 1.049 232 K CA 1.284 57.617 56.287 0.076 0.000 0.933 232 K CB -0.575 31.971 32.500 0.077 0.000 0.717 232 K HN 0.437 nan 8.250 nan 0.000 0.442 233 A N 1.551 124.416 122.820 0.076 0.000 1.841 233 A HA -0.177 4.142 4.320 -0.001 0.000 0.216 233 A C 2.068 179.696 177.584 0.073 0.000 1.199 233 A CA 1.550 53.633 52.037 0.076 0.000 0.621 233 A CB -0.457 18.588 19.000 0.076 0.000 0.835 233 A HN 0.163 nan 8.150 nan 0.000 0.445 234 R N -0.537 120.003 120.500 0.066 0.000 2.241 234 R HA -0.073 4.267 4.340 -0.001 0.000 0.224 234 R C 2.302 178.630 176.300 0.045 0.000 1.101 234 R CA 0.925 57.058 56.100 0.054 0.000 0.995 234 R CB -0.452 29.874 30.300 0.043 0.000 0.870 234 R HN 0.574 nan 8.270 nan 0.000 0.463 235 A N 1.520 124.370 122.820 0.049 0.000 1.841 235 A HA -0.116 4.204 4.320 -0.001 0.000 0.214 235 A C 2.132 179.738 177.584 0.037 0.000 1.195 235 A CA 0.928 52.990 52.037 0.042 0.000 0.611 235 A CB -0.440 18.588 19.000 0.047 0.000 0.835 235 A HN 0.123 nan 8.150 nan 0.000 0.443 236 I N -0.010 120.588 120.570 0.047 0.000 2.091 236 I HA -0.315 3.855 4.170 -0.001 0.000 0.239 236 I C 2.461 178.594 176.117 0.027 0.000 1.061 236 I CA 1.514 62.839 61.300 0.043 0.000 1.317 236 I CB -0.640 37.398 38.000 0.062 0.000 1.031 236 I HN 0.294 nan 8.210 nan 0.000 0.401 237 L N 0.500 121.749 121.223 0.043 0.000 2.081 237 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 237 L C 2.604 179.472 176.870 -0.005 0.000 1.080 237 L CA 2.162 57.019 54.840 0.027 0.000 0.754 237 L CB -1.038 41.065 42.059 0.073 0.000 0.893 237 L HN 0.506 nan 8.230 nan 0.000 0.433 238 T N -4.223 110.334 114.554 0.006 0.000 3.129 238 T HA 0.232 4.581 4.350 -0.001 0.000 0.251 238 T C 1.513 176.208 174.700 -0.009 0.000 1.117 238 T CA 0.465 62.563 62.100 -0.004 0.000 1.034 238 T CB 0.564 69.434 68.868 0.004 0.000 0.968 238 T HN 0.504 nan 8.240 nan 0.000 0.526 239 G N 2.126 110.921 108.800 -0.008 0.000 2.257 239 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.267 239 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.267 239 G C 0.564 175.466 174.900 0.004 0.000 0.984 239 G CA 0.402 45.498 45.100 -0.007 0.000 0.626 239 G HN 0.585 nan 8.290 nan 0.000 0.540 240 K N 1.326 121.731 120.400 0.008 0.000 3.277 240 K HA 0.251 4.571 4.320 -0.001 0.000 0.291 240 K C 1.174 177.786 176.600 0.020 0.000 0.994 240 K CA 0.673 56.968 56.287 0.013 0.000 1.147 240 K CB -0.017 32.491 32.500 0.013 0.000 1.185 240 K HN 0.433 nan 8.250 nan 0.000 0.422 241 T N -2.182 112.384 114.554 0.021 0.000 2.765 241 T HA 0.158 4.507 4.350 -0.001 0.000 0.251 241 T C 0.961 175.678 174.700 0.027 0.000 1.027 241 T CA -0.045 62.072 62.100 0.028 0.000 1.030 241 T CB 1.448 70.335 68.868 0.032 0.000 1.935 241 T HN 0.089 nan 8.240 nan 0.000 0.563 242 T N -0.357 114.215 114.554 0.030 0.000 3.147 242 T HA 0.267 4.616 4.350 -0.001 0.000 0.275 242 T C -0.592 174.127 174.700 0.032 0.000 0.879 242 T CA -0.249 61.869 62.100 0.029 0.000 0.863 242 T CB -0.134 68.752 68.868 0.030 0.000 1.236 242 T HN 0.539 nan 8.240 nan 0.000 0.582 243 D N 2.116 122.538 120.400 0.037 0.000 2.383 243 D HA 0.322 4.961 4.640 -0.001 0.000 0.248 243 D C -0.073 176.254 176.300 0.045 0.000 1.170 243 D CA -0.322 53.704 54.000 0.043 0.000 0.977 243 D CB 0.888 41.719 40.800 0.052 0.000 1.120 243 D HN 0.119 nan 8.370 nan 0.000 0.481 244 K N 0.323 120.755 120.400 0.053 0.000 2.484 244 K HA 0.063 4.383 4.320 -0.001 0.000 0.280 244 K C 0.255 176.896 176.600 0.068 0.000 1.013 244 K CA -0.039 56.283 56.287 0.058 0.000 1.029 244 K CB 0.189 32.730 32.500 0.068 0.000 0.902 244 K HN 0.175 nan 8.250 nan 0.000 0.481 245 S N 3.205 118.937 115.700 0.054 0.000 2.558 245 S HA 0.068 4.537 4.470 -0.001 0.000 0.291 245 S C -2.088 172.564 174.600 0.086 0.000 1.306 245 S CA -1.187 57.039 58.200 0.043 0.000 1.056 245 S CB 0.041 63.252 63.200 0.018 0.000 0.836 245 S HN 0.314 nan 8.310 nan 0.000 0.504 246 P HA 0.181 nan 4.420 nan 0.000 0.268 246 P C -0.508 176.860 177.300 0.112 0.000 1.204 246 P CA -0.282 62.868 63.100 0.085 0.000 0.768 246 P CB 0.061 31.769 31.700 0.014 0.000 0.842 247 F N 1.406 121.412 119.950 0.094 0.000 2.459 247 F HA 0.429 4.955 4.527 -0.001 0.000 0.346 247 F C -0.293 175.598 175.800 0.152 0.000 1.128 247 F CA -1.125 56.934 58.000 0.098 0.000 1.268 247 F CB -0.191 38.857 39.000 0.080 0.000 1.161 247 F HN -0.025 nan 8.300 nan 0.000 0.583 248 V N 4.771 124.804 119.914 0.199 0.000 2.435 248 V HA 0.340 4.459 4.120 -0.001 0.000 0.290 248 V C 0.159 176.415 176.094 0.271 0.000 1.030 248 V CA -0.828 61.593 62.300 0.202 0.000 0.881 248 V CB 1.655 33.609 31.823 0.218 0.000 0.983 248 V HN 0.755 nan 8.190 nan 0.000 0.445 249 I N 5.787 126.462 120.570 0.175 0.000 2.347 249 I HA 0.262 4.431 4.170 -0.001 0.000 0.283 249 I C 0.303 176.383 176.117 -0.061 0.000 1.058 249 I CA -0.129 61.179 61.300 0.014 0.000 1.202 249 I CB 0.551 38.560 38.000 0.014 0.000 1.386 249 I HN 0.908 nan 8.210 nan 0.000 0.475 250 Y N 2.825 122.988 120.300 -0.230 0.000 2.589 250 Y HA 0.371 4.921 4.550 -0.001 0.000 0.271 250 Y C 0.418 176.082 175.900 -0.394 0.000 1.107 250 Y CA -0.668 57.297 58.100 -0.226 0.000 1.273 250 Y CB 0.134 38.560 38.460 -0.056 0.000 1.266 250 Y HN 0.223 nan 8.280 nan 0.000 0.504 251 D N 0.758 120.570 120.400 -0.979 0.000 2.529 251 D HA 0.084 4.724 4.640 -0.001 0.000 0.273 251 D C 0.901 176.772 176.300 -0.714 0.000 1.197 251 D CA -0.414 53.198 54.000 -0.646 0.000 1.070 251 D CB 1.065 41.514 40.800 -0.584 0.000 1.134 251 D HN 0.066 nan 8.370 nan 0.000 0.590 252 M N 0.471 119.887 119.600 -0.306 0.000 2.510 252 M HA 0.016 4.495 4.480 -0.001 0.000 0.256 252 M C 0.495 176.701 176.300 -0.158 0.000 1.132 252 M CA 0.927 56.165 55.300 -0.104 0.000 1.105 252 M CB -0.565 32.070 32.600 0.059 0.000 1.375 252 M HN 0.213 nan 8.290 nan 0.000 0.477 253 N N -0.323 118.241 118.700 -0.226 0.000 2.220 253 N HA -0.007 4.732 4.740 -0.001 0.000 0.182 253 N C 1.569 176.928 175.510 -0.252 0.000 1.023 253 N CA 1.551 54.487 53.050 -0.191 0.000 0.856 253 N CB -0.539 37.844 38.487 -0.172 0.000 0.997 253 N HN 0.151 nan 8.380 nan 0.000 0.429 254 S N 0.893 116.321 115.700 -0.452 0.000 2.402 254 S HA -0.114 4.355 4.470 -0.001 0.000 0.233 254 S C 1.764 176.220 174.600 -0.241 0.000 1.030 254 S CA 0.708 58.640 58.200 -0.446 0.000 1.003 254 S CB -0.388 62.309 63.200 -0.837 0.000 0.813 254 S HN 0.238 nan 8.310 nan 0.000 0.477 255 L N 1.740 122.797 121.223 -0.277 0.000 2.017 255 L HA -0.059 4.281 4.340 -0.001 0.000 0.208 255 L C 2.101 178.948 176.870 -0.040 0.000 1.073 255 L CA 1.750 56.522 54.840 -0.113 0.000 0.745 255 L CB -0.739 41.289 42.059 -0.051 0.000 0.894 255 L HN 0.162 nan 8.230 nan 0.000 0.432 256 M N -0.700 118.863 119.600 -0.060 0.000 2.113 256 M HA -0.273 4.206 4.480 -0.001 0.000 0.255 256 M C 1.669 177.952 176.300 -0.028 0.000 1.073 256 M CA 1.671 56.950 55.300 -0.036 0.000 1.091 256 M CB -1.322 31.251 32.600 -0.046 0.000 1.309 256 M HN 0.290 nan 8.290 nan 0.000 0.407 257 M N 0.401 119.978 119.600 -0.039 0.000 3.759 257 M HA 0.216 4.695 4.480 -0.001 0.000 0.190 257 M C 0.326 176.621 176.300 -0.009 0.000 1.478 257 M CA -0.168 55.114 55.300 -0.031 0.000 1.691 257 M CB -0.809 31.775 32.600 -0.027 0.000 1.113 257 M HN 0.178 nan 8.290 nan 0.000 0.542 258 G N 1.035 109.838 108.800 0.006 0.000 3.114 258 G HA2 0.479 4.439 3.960 -0.001 0.000 0.320 258 G HA3 0.479 4.439 3.960 -0.001 0.000 0.320 258 G C -0.748 174.171 174.900 0.032 0.000 1.453 258 G CA -0.446 44.691 45.100 0.062 0.000 1.084 258 G HN 0.270 nan 8.290 nan 0.000 0.516 259 E N 2.057 122.221 120.200 -0.060 0.000 2.235 259 E HA 0.292 4.642 4.350 -0.001 0.000 0.252 259 E C -1.254 175.305 176.600 -0.068 0.000 0.886 259 E CA -0.592 55.777 56.400 -0.051 0.000 0.767 259 E CB 2.108 31.762 29.700 -0.077 0.000 1.205 259 E HN 0.745 nan 8.360 nan 0.000 0.421 260 D N 0.054 120.488 120.400 0.057 0.000 2.646 260 D HA 0.267 4.907 4.640 -0.001 0.000 0.245 260 D C -0.619 175.735 176.300 0.090 0.000 1.099 260 D CA -0.874 53.199 54.000 0.121 0.000 0.849 260 D CB 1.275 42.245 40.800 0.283 0.000 1.448 260 D HN -0.116 nan 8.370 nan 0.000 0.489 261 K N 2.158 122.603 120.400 0.074 0.000 2.095 261 K HA 0.211 4.530 4.320 -0.001 0.000 0.258 261 K C -0.148 176.489 176.600 0.062 0.000 1.120 261 K CA -0.152 56.167 56.287 0.054 0.000 1.026 261 K CB 0.090 32.617 32.500 0.044 0.000 1.256 261 K HN 0.461 nan 8.250 nan 0.000 0.360 262 I N 3.363 123.967 120.570 0.056 0.000 2.421 262 I HA -0.028 4.141 4.170 -0.001 0.000 0.291 262 I C 0.788 176.910 176.117 0.009 0.000 1.089 262 I CA -0.325 61.007 61.300 0.055 0.000 1.354 262 I CB 0.470 38.527 38.000 0.096 0.000 1.413 262 I HN 0.446 nan 8.210 nan 0.000 0.513 263 K N 7.686 128.110 120.400 0.039 0.000 2.325 263 K HA -0.176 4.144 4.320 -0.001 0.000 0.258 263 K C -0.146 176.527 176.600 0.121 0.000 1.250 263 K CA 0.549 56.874 56.287 0.064 0.000 1.260 263 K CB -0.200 32.333 32.500 0.055 0.000 0.785 263 K HN 0.455 nan 8.250 nan 0.000 0.501 277 V N 0.222 120.054 119.914 -0.136 0.000 2.908 277 V HA 0.259 4.378 4.120 -0.001 0.000 0.240 277 V C 1.631 177.595 176.094 -0.217 0.000 1.117 277 V CA 1.863 64.093 62.300 -0.118 0.000 1.133 277 V CB 0.338 32.126 31.823 -0.059 0.000 0.857 277 V HN 0.726 nan 8.190 nan 0.000 0.478 278 A N 0.666 123.262 122.820 -0.372 0.000 1.845 278 A HA -0.145 4.174 4.320 -0.001 0.000 0.215 278 A C 2.006 179.139 177.584 -0.752 0.000 1.195 278 A CA 2.180 53.835 52.037 -0.637 0.000 0.616 278 A CB -0.750 17.689 19.000 -0.935 0.000 0.832 278 A HN 0.550 nan 8.150 nan 0.000 0.443 279 I N -0.913 119.156 120.570 -0.834 0.000 2.315 279 I HA -0.307 3.862 4.170 -0.001 0.000 0.251 279 I C 2.756 178.763 176.117 -0.185 0.000 1.125 279 I CA 1.384 62.375 61.300 -0.515 0.000 1.392 279 I CB -0.435 37.382 38.000 -0.305 0.000 1.065 279 I HN 0.307 nan 8.210 nan 0.000 0.424 280 R N 0.913 121.307 120.500 -0.177 0.000 2.066 280 R HA -0.087 4.253 4.340 -0.001 0.000 0.232 280 R C 2.383 178.641 176.300 -0.071 0.000 1.131 280 R CA 1.494 57.544 56.100 -0.084 0.000 0.955 280 R CB -0.250 30.018 30.300 -0.053 0.000 0.851 280 R HN 0.352 nan 8.270 nan 0.000 0.432 281 I N -0.006 120.511 120.570 -0.089 0.000 2.099 281 I HA -0.320 3.849 4.170 -0.001 0.000 0.239 281 I C 2.315 178.406 176.117 -0.044 0.000 1.066 281 I CA 1.373 62.643 61.300 -0.050 0.000 1.324 281 I CB -0.600 37.356 38.000 -0.072 0.000 1.037 281 I HN 0.086 nan 8.210 nan 0.000 0.401 282 F N 2.081 121.919 119.950 -0.187 0.000 2.087 282 F HA -0.340 4.187 4.527 -0.001 0.000 0.299 282 F C 2.728 178.455 175.800 -0.122 0.000 1.100 282 F CA 1.893 59.843 58.000 -0.083 0.000 1.226 282 F CB -0.389 38.602 39.000 -0.016 0.000 0.983 282 F HN 0.071 nan 8.300 nan 0.000 0.479 283 Q N 0.538 120.253 119.800 -0.142 0.000 2.112 283 Q HA -0.162 4.177 4.340 -0.001 0.000 0.206 283 Q C 2.598 178.130 176.000 -0.779 0.000 0.987 283 Q CA 1.570 57.085 55.803 -0.481 0.000 0.858 283 Q CB -1.486 27.032 28.738 -0.366 0.000 0.905 283 Q HN 0.619 nan 8.270 nan 0.000 0.420 284 G N 0.362 108.930 108.800 -0.387 0.000 2.469 284 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.219 284 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.219 284 G C 1.813 176.611 174.900 -0.170 0.000 1.150 284 G CA 1.111 46.116 45.100 -0.158 0.000 0.763 284 G HN 0.489 nan 8.290 nan 0.000 0.561 285 C N -0.097 119.046 119.300 -0.261 0.000 2.442 285 C HA -0.069 4.390 4.460 -0.001 0.000 0.279 285 C C 2.863 177.670 174.990 -0.304 0.000 1.237 285 C CA 1.646 60.513 59.018 -0.252 0.000 1.722 285 C CB -0.988 26.576 27.740 -0.293 0.000 2.056 285 C HN 0.546 nan 8.230 nan 0.000 0.469 286 Q N -0.178 119.307 119.800 -0.525 0.000 2.028 286 Q HA -0.274 4.065 4.340 -0.001 0.000 0.213 286 Q C 2.027 177.946 176.000 -0.134 0.000 1.017 286 Q CA 2.723 58.288 55.803 -0.396 0.000 0.875 286 Q CB -0.917 27.531 28.738 -0.484 0.000 0.962 286 Q HN 0.824 nan 8.270 nan 0.000 0.413 287 F N 0.544 120.445 119.950 -0.081 0.000 2.021 287 F HA -0.317 4.209 4.527 -0.001 0.000 0.297 287 F C 2.773 178.529 175.800 -0.072 0.000 1.152 287 F CA 0.875 58.852 58.000 -0.039 0.000 1.201 287 F CB -0.398 38.598 39.000 -0.006 0.000 0.951 287 F HN 0.107 nan 8.300 nan 0.000 0.504 288 R N 0.800 121.388 120.500 0.146 0.000 2.140 288 R HA -0.173 4.167 4.340 -0.001 0.000 0.250 288 R C 2.173 178.449 176.300 -0.040 0.000 1.150 288 R CA 1.643 57.764 56.100 0.035 0.000 0.966 288 R CB -1.465 28.834 30.300 -0.001 0.000 0.869 288 R HN 0.283 nan 8.270 nan 0.000 0.445 289 S N 0.366 116.013 115.700 -0.088 0.000 2.359 289 S HA -0.116 4.353 4.470 -0.001 0.000 0.224 289 S C 2.196 176.703 174.600 -0.154 0.000 1.035 289 S CA 1.538 59.647 58.200 -0.152 0.000 1.018 289 S CB -0.316 62.779 63.200 -0.175 0.000 0.876 289 S HN 0.083 nan 8.310 nan 0.000 0.448 290 V N 1.820 121.647 119.914 -0.145 0.000 2.237 290 V HA -0.189 3.930 4.120 -0.001 0.000 0.245 290 V C 2.494 178.517 176.094 -0.118 0.000 1.046 290 V CA 1.927 64.100 62.300 -0.212 0.000 1.007 290 V CB -0.713 30.886 31.823 -0.374 0.000 0.638 290 V HN 0.517 nan 8.190 nan 0.000 0.445 291 E N 0.195 120.367 120.200 -0.047 0.000 2.136 291 E HA -0.327 4.022 4.350 -0.001 0.000 0.202 291 E C 2.094 178.677 176.600 -0.028 0.000 1.019 291 E CA 1.938 58.329 56.400 -0.015 0.000 0.819 291 E CB -0.184 29.527 29.700 0.018 0.000 0.739 291 E HN 0.581 nan 8.360 nan 0.000 0.458 292 A N 0.102 122.894 122.820 -0.046 0.000 2.016 292 A HA -0.010 4.309 4.320 -0.001 0.000 0.217 292 A C 2.245 179.801 177.584 -0.047 0.000 1.162 292 A CA 0.640 52.657 52.037 -0.033 0.000 0.662 292 A CB -0.046 18.911 19.000 -0.071 0.000 0.812 292 A HN 0.200 nan 8.150 nan 0.000 0.450 293 V N 0.174 120.030 119.914 -0.098 0.000 2.867 293 V HA -0.274 3.846 4.120 -0.001 0.000 0.260 293 V C 2.453 178.510 176.094 -0.062 0.000 1.099 293 V CA 2.062 64.296 62.300 -0.110 0.000 1.122 293 V CB -0.771 30.956 31.823 -0.159 0.000 0.708 293 V HN 0.639 nan 8.190 nan 0.000 0.490 294 Q N -0.383 119.388 119.800 -0.049 0.000 2.036 294 Q HA -0.134 4.206 4.340 -0.001 0.000 0.195 294 Q C 2.296 178.276 176.000 -0.033 0.000 0.971 294 Q CA 1.198 56.980 55.803 -0.036 0.000 0.826 294 Q CB -0.135 28.583 28.738 -0.034 0.000 0.896 294 Q HN 0.617 nan 8.270 nan 0.000 0.449 295 E N 0.940 121.126 120.200 -0.022 0.000 2.114 295 E HA -0.220 4.130 4.350 -0.001 0.000 0.199 295 E C 1.913 178.476 176.600 -0.062 0.000 1.008 295 E CA 1.225 57.592 56.400 -0.054 0.000 0.810 295 E CB -0.121 29.606 29.700 0.045 0.000 0.739 295 E HN 0.317 nan 8.360 nan 0.000 0.456 296 I N 0.460 121.083 120.570 0.088 0.000 2.179 296 I HA -0.275 3.894 4.170 -0.001 0.000 0.242 296 I C 2.382 178.516 176.117 0.029 0.000 1.088 296 I CA 1.124 62.505 61.300 0.134 0.000 1.357 296 I CB -0.522 37.535 38.000 0.096 0.000 1.051 296 I HN 0.154 nan 8.210 nan 0.000 0.409 297 T N 0.508 115.055 114.554 -0.011 0.000 2.624 297 T HA -0.256 4.094 4.350 -0.001 0.000 0.268 297 T C 1.701 176.375 174.700 -0.044 0.000 1.041 297 T CA 1.958 64.045 62.100 -0.022 0.000 1.159 297 T CB -0.265 68.600 68.868 -0.005 0.000 0.863 297 T HN 0.322 nan 8.240 nan 0.000 0.434 298 E N 0.076 120.240 120.200 -0.060 0.000 2.033 298 E HA -0.153 4.196 4.350 -0.001 0.000 0.199 298 E C 1.821 178.356 176.600 -0.107 0.000 1.011 298 E CA 1.380 57.731 56.400 -0.081 0.000 0.815 298 E CB -0.583 29.048 29.700 -0.115 0.000 0.755 298 E HN 0.565 nan 8.360 nan 0.000 0.451 299 Y N 0.918 121.050 120.300 -0.280 0.000 2.173 299 Y HA -0.341 4.208 4.550 -0.001 0.000 0.282 299 Y C 2.069 177.840 175.900 -0.216 0.000 1.192 299 Y CA 1.595 59.525 58.100 -0.283 0.000 1.176 299 Y CB -0.662 37.599 38.460 -0.331 0.000 0.969 299 Y HN 0.071 nan 8.280 nan 0.000 0.519 300 A N 0.303 122.953 122.820 -0.284 0.000 1.845 300 A HA -0.224 4.095 4.320 -0.001 0.000 0.215 300 A C 2.275 179.572 177.584 -0.479 0.000 1.195 300 A CA 2.040 53.714 52.037 -0.604 0.000 0.616 300 A CB -0.672 17.884 19.000 -0.739 0.000 0.832 300 A HN 0.494 nan 8.150 nan 0.000 0.443 301 K N -0.227 120.091 120.400 -0.137 0.000 2.107 301 K HA -0.196 4.123 4.320 -0.001 0.000 0.211 301 K C 2.197 178.804 176.600 0.011 0.000 1.049 301 K CA 1.650 57.993 56.287 0.093 0.000 0.927 301 K CB -0.365 32.169 32.500 0.056 0.000 0.714 301 K HN 0.467 nan 8.250 nan 0.000 0.452 302 S N 0.541 116.162 115.700 -0.132 0.000 2.595 302 S HA -0.033 4.436 4.470 -0.001 0.000 0.235 302 S C 0.640 175.166 174.600 -0.124 0.000 0.974 302 S CA 0.052 58.176 58.200 -0.128 0.000 0.942 302 S CB -0.111 62.943 63.200 -0.244 0.000 0.766 302 S HN 0.056 nan 8.310 nan 0.000 0.536 303 I N 2.834 123.292 120.570 -0.188 0.000 2.416 303 I HA 0.306 4.475 4.170 -0.001 0.000 0.288 303 I C -2.438 173.718 176.117 0.064 0.000 1.051 303 I CA -3.138 58.096 61.300 -0.110 0.000 1.375 303 I CB 0.037 37.928 38.000 -0.181 0.000 1.407 303 I HN -0.053 nan 8.210 nan 0.000 0.516 304 P HA 0.088 nan 4.420 nan 0.000 0.254 304 P C 0.856 178.204 177.300 0.081 0.000 1.186 304 P CA 0.842 63.987 63.100 0.074 0.000 0.868 304 P CB 0.092 31.827 31.700 0.058 0.000 0.856 305 G N 2.562 111.409 108.800 0.080 0.000 2.176 305 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.232 305 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.232 305 G C 0.579 175.531 174.900 0.087 0.000 0.986 305 G CA -0.043 45.095 45.100 0.063 0.000 0.643 305 G HN 0.465 nan 8.290 nan 0.000 0.522 306 F N 2.022 121.964 119.950 -0.014 0.000 2.094 306 F HA 0.080 4.606 4.527 -0.001 0.000 0.291 306 F C 2.635 178.427 175.800 -0.015 0.000 1.109 306 F CA 2.527 60.517 58.000 -0.015 0.000 1.221 306 F CB -0.466 38.517 39.000 -0.027 0.000 1.014 306 F HN 0.407 nan 8.300 nan 0.000 0.473 307 V N -0.334 119.592 119.914 0.020 0.000 3.140 307 V HA -0.241 3.878 4.120 -0.001 0.000 0.269 307 V C 1.427 177.443 176.094 -0.130 0.000 1.149 307 V CA 2.039 64.295 62.300 -0.073 0.000 1.162 307 V CB -1.569 30.277 31.823 0.039 0.000 0.756 307 V HN 0.352 nan 8.190 nan 0.000 0.523 308 N N 0.392 119.019 118.700 -0.121 0.000 2.245 308 N HA 0.221 4.960 4.740 -0.001 0.000 0.185 308 N C 0.669 176.098 175.510 -0.135 0.000 1.036 308 N CA 0.315 53.306 53.050 -0.098 0.000 0.857 308 N CB -0.382 38.074 38.487 -0.052 0.000 1.015 308 N HN 0.415 nan 8.380 nan 0.000 0.436 309 L N 1.455 122.575 121.223 -0.172 0.000 2.517 309 L HA -0.078 4.262 4.340 -0.001 0.000 0.294 309 L C 0.369 177.139 176.870 -0.165 0.000 1.264 309 L CA -0.117 54.632 54.840 -0.152 0.000 0.839 309 L CB -0.033 41.928 42.059 -0.162 0.000 1.098 309 L HN 0.300 nan 8.230 nan 0.000 0.525 310 D N 1.248 121.580 120.400 -0.113 0.000 2.662 310 D HA -0.122 4.517 4.640 -0.001 0.000 0.237 310 D C 0.852 177.079 176.300 -0.122 0.000 1.154 310 D CA 0.087 54.029 54.000 -0.095 0.000 0.861 310 D CB 0.654 41.415 40.800 -0.065 0.000 1.146 310 D HN 0.385 nan 8.370 nan 0.000 0.518 311 L N 4.971 126.126 121.223 -0.113 0.000 2.103 311 L HA -0.287 4.052 4.340 -0.001 0.000 0.215 311 L C 1.754 178.576 176.870 -0.080 0.000 1.080 311 L CA 1.798 56.571 54.840 -0.112 0.000 0.764 311 L CB -0.569 41.446 42.059 -0.073 0.000 0.890 311 L HN 0.530 nan 8.230 nan 0.000 0.435 312 N N -0.241 118.426 118.700 -0.056 0.000 2.104 312 N HA -0.201 4.538 4.740 -0.001 0.000 0.190 312 N C 1.482 176.974 175.510 -0.029 0.000 1.024 312 N CA 1.857 54.888 53.050 -0.032 0.000 0.853 312 N CB -0.440 38.032 38.487 -0.025 0.000 1.008 312 N HN 0.505 nan 8.380 nan 0.000 0.424 313 D N 1.075 121.444 120.400 -0.051 0.000 2.103 313 D HA -0.070 4.570 4.640 -0.001 0.000 0.199 313 D C 1.982 178.260 176.300 -0.036 0.000 0.978 313 D CA 0.549 54.525 54.000 -0.039 0.000 0.829 313 D CB -0.248 40.523 40.800 -0.049 0.000 0.981 313 D HN 0.309 nan 8.370 nan 0.000 0.464 314 Q N 0.484 120.200 119.800 -0.140 0.000 2.065 314 Q HA -0.198 4.141 4.340 -0.001 0.000 0.213 314 Q C 2.386 178.434 176.000 0.080 0.000 1.012 314 Q CA 1.736 57.401 55.803 -0.231 0.000 0.876 314 Q CB -0.238 28.206 28.738 -0.490 0.000 0.954 314 Q HN 0.150 nan 8.270 nan 0.000 0.413 315 V N 0.291 120.231 119.914 0.044 0.000 2.233 315 V HA -0.317 3.802 4.120 -0.001 0.000 0.247 315 V C 2.263 178.426 176.094 0.116 0.000 1.050 315 V CA 2.363 64.715 62.300 0.087 0.000 1.010 315 V CB -1.211 30.639 31.823 0.045 0.000 0.637 315 V HN 0.476 nan 8.190 nan 0.000 0.444 316 T N 0.533 115.143 114.554 0.094 0.000 2.721 316 T HA -0.218 4.132 4.350 -0.001 0.000 0.268 316 T C 1.800 176.610 174.700 0.183 0.000 1.038 316 T CA 1.715 63.895 62.100 0.132 0.000 1.145 316 T CB -0.396 68.504 68.868 0.053 0.000 0.858 316 T HN 0.319 nan 8.240 nan 0.000 0.459 317 L N 0.047 121.366 121.223 0.160 0.000 2.275 317 L HA 0.038 4.378 4.340 -0.001 0.000 0.215 317 L C 2.258 179.249 176.870 0.201 0.000 1.119 317 L CA 0.714 55.666 54.840 0.187 0.000 0.790 317 L CB -0.375 41.837 42.059 0.254 0.000 0.919 317 L HN 0.299 nan 8.230 nan 0.000 0.443 318 L N -0.718 120.622 121.223 0.195 0.000 2.221 318 L HA -0.095 4.244 4.340 -0.001 0.000 0.202 318 L C 2.471 179.401 176.870 0.100 0.000 1.074 318 L CA 0.633 55.548 54.840 0.124 0.000 0.795 318 L CB -0.540 41.585 42.059 0.109 0.000 0.960 318 L HN 0.208 nan 8.230 nan 0.000 0.458 319 K N 0.039 120.509 120.400 0.116 0.000 2.189 319 K HA -0.252 4.068 4.320 -0.001 0.000 0.207 319 K C 1.867 178.440 176.600 -0.045 0.000 1.046 319 K CA 2.027 58.331 56.287 0.030 0.000 0.928 319 K CB -0.026 32.517 32.500 0.071 0.000 0.720 319 K HN 0.215 nan 8.250 nan 0.000 0.458 320 Y N -1.570 118.741 120.300 0.018 0.000 2.500 320 Y HA 0.198 4.747 4.550 -0.001 0.000 0.284 320 Y C 2.355 178.325 175.900 0.115 0.000 1.118 320 Y CA 0.546 58.665 58.100 0.031 0.000 1.241 320 Y CB -0.489 37.945 38.460 -0.044 0.000 1.171 320 Y HN 0.087 nan 8.280 nan 0.000 0.540 321 G N 0.816 109.746 108.800 0.217 0.000 2.446 321 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.217 321 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.217 321 G C 1.773 176.707 174.900 0.056 0.000 1.168 321 G CA 2.120 47.289 45.100 0.115 0.000 0.771 321 G HN 0.304 nan 8.290 nan 0.000 0.551 322 V N 0.070 119.983 119.914 -0.003 0.000 2.226 322 V HA -0.390 3.729 4.120 -0.001 0.000 0.254 322 V C 2.277 178.273 176.094 -0.164 0.000 1.065 322 V CA 2.801 65.022 62.300 -0.131 0.000 1.039 322 V CB -1.605 30.061 31.823 -0.261 0.000 0.653 322 V HN 0.481 nan 8.190 nan 0.000 0.450 323 H N 1.113 120.111 119.070 -0.121 0.000 2.371 323 H HA -0.196 4.360 4.556 -0.001 0.000 0.292 323 H C 2.352 177.720 175.328 0.066 0.000 1.066 323 H CA 2.580 58.587 56.048 -0.068 0.000 1.153 323 H CB -0.798 28.970 29.762 0.011 0.000 1.375 323 H HN 0.560 nan 8.280 nan 0.000 0.558 324 E N -0.145 120.204 120.200 0.249 0.000 2.169 324 E HA -0.208 4.141 4.350 -0.001 0.000 0.202 324 E C 2.093 178.717 176.600 0.040 0.000 1.016 324 E CA 1.401 57.872 56.400 0.118 0.000 0.817 324 E CB -0.083 29.628 29.700 0.019 0.000 0.736 324 E HN 0.389 nan 8.360 nan 0.000 0.462 325 I N 0.701 121.257 120.570 -0.024 0.000 2.202 325 I HA -0.240 3.929 4.170 -0.001 0.000 0.242 325 I C 2.337 178.384 176.117 -0.117 0.000 1.091 325 I CA 0.900 62.148 61.300 -0.087 0.000 1.368 325 I CB -1.076 36.870 38.000 -0.091 0.000 1.058 325 I HN 0.136 nan 8.210 nan 0.000 0.410 326 I N 1.099 121.557 120.570 -0.185 0.000 2.064 326 I HA -0.373 3.796 4.170 -0.001 0.000 0.234 326 I C 2.795 178.755 176.117 -0.262 0.000 1.019 326 I CA 2.053 63.172 61.300 -0.301 0.000 1.301 326 I CB -1.611 36.089 38.000 -0.501 0.000 1.017 326 I HN 0.149 nan 8.210 nan 0.000 0.392 327 Y N 1.540 121.746 120.300 -0.158 0.000 1.997 327 Y HA -0.358 4.191 4.550 -0.001 0.000 0.265 327 Y C 2.872 178.773 175.900 0.002 0.000 1.193 327 Y CA 2.443 60.474 58.100 -0.115 0.000 1.106 327 Y CB -1.850 36.418 38.460 -0.320 0.000 0.940 327 Y HN 0.232 nan 8.280 nan 0.000 0.494 328 T N 0.780 115.415 114.554 0.135 0.000 2.594 328 T HA -0.349 4.001 4.350 -0.001 0.000 0.266 328 T C 1.897 176.657 174.700 0.099 0.000 1.070 328 T CA 2.188 64.344 62.100 0.093 0.000 1.166 328 T CB -0.518 68.389 68.868 0.066 0.000 0.862 328 T HN 0.243 nan 8.240 nan 0.000 0.436 329 M N 0.467 120.053 119.600 -0.023 0.000 2.115 329 M HA -0.060 4.419 4.480 -0.001 0.000 0.258 329 M C 2.338 178.612 176.300 -0.044 0.000 1.071 329 M CA 1.335 56.574 55.300 -0.101 0.000 1.100 329 M CB -1.357 31.095 32.600 -0.247 0.000 1.292 329 M HN 0.229 nan 8.290 nan 0.000 0.415 330 L N 0.808 121.991 121.223 -0.067 0.000 2.651 330 L HA -0.026 4.313 4.340 -0.001 0.000 0.236 330 L C 1.779 178.647 176.870 -0.003 0.000 1.173 330 L CA 1.171 55.972 54.840 -0.065 0.000 0.843 330 L CB -1.033 40.946 42.059 -0.134 0.000 0.964 330 L HN 0.251 nan 8.230 nan 0.000 0.454 331 A N -2.778 120.090 122.820 0.079 0.000 2.348 331 A HA 0.245 4.564 4.320 -0.001 0.000 0.224 331 A C 2.045 179.697 177.584 0.113 0.000 1.227 331 A CA 0.625 52.730 52.037 0.113 0.000 0.885 331 A CB -0.071 19.037 19.000 0.180 0.000 0.933 331 A HN 0.398 nan 8.150 nan 0.000 0.506 332 S N -0.332 115.423 115.700 0.091 0.000 2.475 332 S HA 0.149 4.618 4.470 -0.001 0.000 0.224 332 S C 1.508 176.149 174.600 0.068 0.000 1.042 332 S CA 0.254 58.506 58.200 0.087 0.000 0.935 332 S CB -0.165 63.088 63.200 0.087 0.000 0.801 332 S HN 0.518 nan 8.310 nan 0.000 0.509 333 L N 0.674 121.921 121.223 0.039 0.000 2.395 333 L HA 0.167 4.507 4.340 -0.001 0.000 0.218 333 L C 0.841 177.733 176.870 0.036 0.000 1.130 333 L CA 0.585 55.442 54.840 0.028 0.000 0.826 333 L CB -0.291 41.757 42.059 -0.019 0.000 0.941 333 L HN 0.275 nan 8.230 nan 0.000 0.451 334 M N 0.093 119.717 119.600 0.040 0.000 2.471 334 M HA 0.272 4.751 4.480 -0.001 0.000 0.309 334 M C -0.495 175.902 176.300 0.162 0.000 1.186 334 M CA -0.344 55.002 55.300 0.078 0.000 1.008 334 M CB 1.810 34.410 32.600 0.001 0.000 1.551 334 M HN 0.063 nan 8.290 nan 0.000 0.477 335 N N -0.488 118.364 118.700 0.254 0.000 2.745 335 N HA 0.194 4.933 4.740 -0.001 0.000 0.256 335 N C -0.398 175.256 175.510 0.241 0.000 1.268 335 N CA -0.752 52.432 53.050 0.223 0.000 0.887 335 N CB 0.890 39.504 38.487 0.212 0.000 1.575 335 N HN 0.445 nan 8.380 nan 0.000 0.496 336 K N -0.022 120.469 120.400 0.152 0.000 2.192 336 K HA -0.253 4.067 4.320 -0.001 0.000 0.214 336 K C 0.232 176.848 176.600 0.027 0.000 1.046 336 K CA 2.623 58.962 56.287 0.087 0.000 0.937 336 K CB -0.335 32.196 32.500 0.052 0.000 0.734 336 K HN 0.680 nan 8.250 nan 0.000 0.473 337 D N -1.586 118.875 120.400 0.102 0.000 2.367 337 D HA 0.195 4.835 4.640 -0.001 0.000 0.207 337 D C 0.750 177.126 176.300 0.127 0.000 1.034 337 D CA 1.014 55.069 54.000 0.093 0.000 0.861 337 D CB 0.957 41.852 40.800 0.159 0.000 0.943 337 D HN 0.390 nan 8.370 nan 0.000 0.515 338 G N -0.286 108.631 108.800 0.196 0.000 2.340 338 G HA2 0.369 4.328 3.960 -0.001 0.000 0.299 338 G HA3 0.369 4.328 3.960 -0.001 0.000 0.299 338 G C -2.048 172.835 174.900 -0.028 0.000 1.291 338 G CA -0.382 44.700 45.100 -0.030 0.000 0.841 338 G HN 0.017 nan 8.290 nan 0.000 0.500 339 V N -0.301 119.392 119.914 -0.367 0.000 2.914 339 V HA 0.797 4.916 4.120 -0.001 0.000 0.314 339 V C -0.559 175.261 176.094 -0.456 0.000 1.084 339 V CA -0.980 61.153 62.300 -0.280 0.000 0.963 339 V CB 1.779 33.482 31.823 -0.199 0.000 1.025 339 V HN 0.760 nan 8.190 nan 0.000 0.432 340 L N 5.928 127.040 121.223 -0.186 0.000 2.326 340 L HA 0.577 4.916 4.340 -0.001 0.000 0.278 340 L C -0.043 176.782 176.870 -0.075 0.000 1.092 340 L CA -0.220 54.575 54.840 -0.074 0.000 0.810 340 L CB 1.337 43.424 42.059 0.047 0.000 1.153 340 L HN 0.661 nan 8.230 nan 0.000 0.439 341 I N -0.464 120.065 120.570 -0.069 0.000 3.002 341 I HA 0.531 4.700 4.170 -0.001 0.000 0.310 341 I C 0.105 176.242 176.117 0.034 0.000 1.087 341 I CA -0.940 60.345 61.300 -0.025 0.000 1.017 341 I CB 1.965 39.952 38.000 -0.023 0.000 1.226 341 I HN 0.605 nan 8.210 nan 0.000 0.443 342 S N 2.884 118.632 115.700 0.081 0.000 3.312 342 S HA -0.189 4.280 4.470 -0.001 0.000 0.423 342 S C 0.677 175.345 174.600 0.113 0.000 0.840 342 S CA 1.311 59.586 58.200 0.126 0.000 1.357 342 S CB -1.318 62.020 63.200 0.229 0.000 0.969 342 S HN 1.070 nan 8.310 nan 0.000 0.641 343 E N 1.041 121.289 120.200 0.079 0.000 2.808 343 E HA -0.306 4.043 4.350 -0.001 0.000 0.263 343 E C 1.018 177.663 176.600 0.077 0.000 1.151 343 E CA 1.164 57.607 56.400 0.071 0.000 0.750 343 E CB -1.796 27.951 29.700 0.077 0.000 1.357 343 E HN 2.082 nan 8.360 nan 0.000 0.439 344 G N -0.197 108.646 108.800 0.072 0.000 2.137 344 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.237 344 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.237 344 G C 0.477 175.430 174.900 0.089 0.000 1.002 344 G CA 0.668 45.812 45.100 0.073 0.000 0.702 344 G HN 0.440 nan 8.290 nan 0.000 0.515 345 Q N -0.637 119.239 119.800 0.128 0.000 2.376 345 Q HA 0.357 4.697 4.340 -0.001 0.000 0.206 345 Q C 1.545 177.615 176.000 0.117 0.000 0.921 345 Q CA 0.745 56.685 55.803 0.229 0.000 0.911 345 Q CB 0.639 29.583 28.738 0.342 0.000 1.032 345 Q HN 0.636 nan 8.270 nan 0.000 0.510 346 G N -0.006 108.645 108.800 -0.249 0.000 2.537 346 G HA2 0.568 4.527 3.960 -0.001 0.000 0.308 346 G HA3 0.568 4.527 3.960 -0.001 0.000 0.308 346 G C -1.902 172.774 174.900 -0.373 0.000 1.237 346 G CA -0.518 43.906 45.100 -1.127 0.000 0.968 346 G HN 0.111 nan 8.290 nan 0.000 0.481 347 F N 1.133 120.786 119.950 -0.495 0.000 2.617 347 F HA 0.628 5.155 4.527 -0.001 0.000 0.325 347 F C -0.386 175.365 175.800 -0.082 0.000 1.179 347 F CA -0.995 56.896 58.000 -0.180 0.000 0.965 347 F CB 2.102 41.035 39.000 -0.112 0.000 1.232 347 F HN 0.417 nan 8.300 nan 0.000 0.461 348 M N 6.231 125.629 119.600 -0.337 0.000 2.180 348 M HA 0.334 4.814 4.480 -0.001 0.000 0.350 348 M C -0.235 175.993 176.300 -0.121 0.000 1.125 348 M CA -0.548 54.710 55.300 -0.070 0.000 1.031 348 M CB 1.379 34.006 32.600 0.044 0.000 1.623 348 M HN 0.753 nan 8.290 nan 0.000 0.451 349 T N 1.280 115.930 114.554 0.160 0.000 2.901 349 T HA 0.168 4.518 4.350 -0.001 0.000 0.301 349 T C 0.963 175.730 174.700 0.112 0.000 1.012 349 T CA -0.466 61.748 62.100 0.190 0.000 1.135 349 T CB 0.885 69.910 68.868 0.261 0.000 0.936 349 T HN 0.931 nan 8.240 nan 0.000 0.539 350 R N 1.165 121.615 120.500 -0.083 0.000 2.200 350 R HA -0.124 4.215 4.340 -0.001 0.000 0.234 350 R C 1.713 177.918 176.300 -0.159 0.000 1.127 350 R CA 1.175 57.026 56.100 -0.415 0.000 0.989 350 R CB -0.042 29.669 30.300 -0.981 0.000 0.869 350 R HN 0.705 nan 8.270 nan 0.000 0.459 351 E N -0.141 120.051 120.200 -0.012 0.000 2.112 351 E HA -0.146 4.204 4.350 -0.001 0.000 0.190 351 E C 1.516 178.204 176.600 0.146 0.000 0.979 351 E CA 0.763 57.194 56.400 0.051 0.000 0.814 351 E CB -0.301 29.443 29.700 0.074 0.000 0.762 351 E HN 0.390 nan 8.360 nan 0.000 0.460 352 F N 1.271 121.245 119.950 0.040 0.000 2.075 352 F HA -0.218 4.308 4.527 -0.001 0.000 0.297 352 F C 2.186 178.012 175.800 0.043 0.000 1.113 352 F CA 1.045 59.075 58.000 0.049 0.000 1.218 352 F CB -0.096 38.942 39.000 0.063 0.000 0.984 352 F HN -0.060 nan 8.300 nan 0.000 0.472 353 L N 0.736 121.906 121.223 -0.088 0.000 2.042 353 L HA -0.286 4.053 4.340 -0.001 0.000 0.210 353 L C 2.416 179.234 176.870 -0.086 0.000 1.076 353 L CA 1.762 56.502 54.840 -0.166 0.000 0.749 353 L CB -0.712 41.395 42.059 0.079 0.000 0.893 353 L HN 0.148 nan 8.230 nan 0.000 0.432 354 K N 0.140 120.534 120.400 -0.010 0.000 2.519 354 K HA -0.107 4.212 4.320 -0.001 0.000 0.196 354 K C 1.053 177.647 176.600 -0.009 0.000 1.041 354 K CA 1.114 57.407 56.287 0.010 0.000 0.954 354 K CB 0.062 32.567 32.500 0.007 0.000 0.774 354 K HN 0.345 nan 8.250 nan 0.000 0.480 355 S N 0.256 115.927 115.700 -0.049 0.000 2.457 355 S HA 0.305 4.775 4.470 -0.001 0.000 0.237 355 S C 0.020 174.563 174.600 -0.095 0.000 1.213 355 S CA -0.944 57.235 58.200 -0.035 0.000 1.218 355 S CB -0.099 63.121 63.200 0.033 0.000 0.922 355 S HN 0.061 nan 8.310 nan 0.000 0.488 356 L N 0.392 121.545 121.223 -0.116 0.000 2.421 356 L HA 0.575 4.914 4.340 -0.001 0.000 0.267 356 L C 0.941 177.785 176.870 -0.043 0.000 1.036 356 L CA -1.504 53.256 54.840 -0.134 0.000 0.829 356 L CB 0.638 42.575 42.059 -0.203 0.000 1.437 356 L HN 0.236 nan 8.230 nan 0.000 0.488 357 R N 0.841 121.328 120.500 -0.022 0.000 2.502 357 R HA -0.043 4.296 4.340 -0.001 0.000 0.292 357 R C 0.758 177.100 176.300 0.070 0.000 0.998 357 R CA 0.310 56.434 56.100 0.040 0.000 1.056 357 R CB 0.336 30.677 30.300 0.068 0.000 0.939 357 R HN 0.534 nan 8.270 nan 0.000 0.411 358 K N 3.494 123.912 120.400 0.030 0.000 2.261 358 K HA -0.308 4.011 4.320 -0.001 0.000 0.198 358 K C -0.882 175.717 176.600 -0.002 0.000 0.749 358 K CA 2.667 58.961 56.287 0.012 0.000 1.080 358 K CB -1.600 30.901 32.500 0.001 0.000 1.044 358 K HN 0.606 nan 8.250 nan 0.000 0.617 359 P HA -0.140 nan 4.420 nan 0.000 0.214 359 P C 1.447 178.703 177.300 -0.073 0.000 1.162 359 P CA 1.698 64.744 63.100 -0.090 0.000 0.874 359 P CB -0.215 31.328 31.700 -0.262 0.000 0.784 360 F N 1.014 120.783 119.950 -0.303 0.000 2.236 360 F HA -0.047 4.479 4.527 -0.001 0.000 0.302 360 F C 2.625 178.214 175.800 -0.352 0.000 1.073 360 F CA 1.632 59.149 58.000 -0.804 0.000 1.336 360 F CB -1.660 36.919 39.000 -0.703 0.000 1.040 360 F HN 0.006 nan 8.300 nan 0.000 0.507 361 G N -0.861 107.949 108.800 0.017 0.000 2.559 361 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.216 361 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.216 361 G C 1.221 176.183 174.900 0.104 0.000 1.126 361 G CA 0.963 46.082 45.100 0.031 0.000 0.778 361 G HN 0.299 nan 8.290 nan 0.000 0.543 362 D N -0.266 120.246 120.400 0.187 0.000 2.380 362 D HA 0.047 4.687 4.640 -0.001 0.000 0.212 362 D C 1.851 178.331 176.300 0.301 0.000 1.021 362 D CA -0.327 53.796 54.000 0.204 0.000 0.884 362 D CB -0.093 40.789 40.800 0.136 0.000 1.001 362 D HN 0.150 nan 8.370 nan 0.000 0.506 363 F N 1.504 121.474 119.950 0.033 0.000 2.064 363 F HA -0.277 4.249 4.527 -0.002 0.000 0.292 363 F C 2.458 178.335 175.800 0.129 0.000 1.107 363 F CA 1.294 59.329 58.000 0.058 0.000 1.243 363 F CB -0.909 38.172 39.000 0.136 0.000 0.949 363 F HN -0.023 nan 8.300 nan 0.000 0.506 364 M N -0.407 119.424 119.600 0.385 0.000 2.394 364 M HA -0.087 4.393 4.480 -0.001 0.000 0.264 364 M C 1.825 178.333 176.300 0.347 0.000 1.073 364 M CA 1.089 56.562 55.300 0.290 0.000 1.111 364 M CB -0.419 32.349 32.600 0.278 0.000 1.401 364 M HN 0.052 nan 8.290 nan 0.000 0.448 365 E N 0.218 120.626 120.200 0.347 0.000 2.012 365 E HA -0.140 4.209 4.350 -0.001 0.000 0.197 365 E C -0.761 176.017 176.600 0.297 0.000 1.007 365 E CA 1.972 58.580 56.400 0.346 0.000 0.816 365 E CB -1.446 28.380 29.700 0.210 0.000 0.762 365 E HN 0.249 nan 8.360 nan 0.000 0.451 366 P HA -0.246 nan 4.420 nan 0.000 0.219 366 P C 0.754 178.193 177.300 0.231 0.000 1.158 366 P CA 2.288 65.498 63.100 0.184 0.000 0.895 366 P CB -0.063 31.726 31.700 0.147 0.000 0.792 367 K N -1.700 118.847 120.400 0.245 0.000 2.009 367 K HA -0.171 4.148 4.320 -0.001 0.000 0.210 367 K C 2.062 178.780 176.600 0.197 0.000 1.049 367 K CA 1.583 58.015 56.287 0.242 0.000 0.929 367 K CB -0.888 31.687 32.500 0.126 0.000 0.714 367 K HN 0.099 nan 8.250 nan 0.000 0.440 368 F N 1.788 121.844 119.950 0.177 0.000 2.161 368 F HA -0.197 4.329 4.527 -0.001 0.000 0.300 368 F C 2.534 178.401 175.800 0.112 0.000 1.089 368 F CA 1.416 59.490 58.000 0.123 0.000 1.282 368 F CB -0.408 38.646 39.000 0.091 0.000 1.010 368 F HN 0.077 nan 8.300 nan 0.000 0.485 369 E N -0.052 120.340 120.200 0.320 0.000 2.017 369 E HA -0.248 4.101 4.350 -0.001 0.000 0.193 369 E C 2.085 178.801 176.600 0.194 0.000 0.997 369 E CA 1.460 57.989 56.400 0.214 0.000 0.804 369 E CB -0.739 29.069 29.700 0.180 0.000 0.757 369 E HN 0.308 nan 8.360 nan 0.000 0.448 370 F N 0.848 120.852 119.950 0.090 0.000 2.126 370 F HA -0.206 4.321 4.527 -0.001 0.000 0.299 370 F C 1.936 177.805 175.800 0.115 0.000 1.096 370 F CA 1.794 59.830 58.000 0.061 0.000 1.255 370 F CB -0.888 38.107 39.000 -0.009 0.000 0.997 370 F HN 0.080 nan 8.300 nan 0.000 0.479 371 A N 0.609 123.398 122.820 -0.050 0.000 1.859 371 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 371 A C 2.351 179.883 177.584 -0.088 0.000 1.209 371 A CA 3.067 55.043 52.037 -0.102 0.000 0.639 371 A CB -1.572 17.478 19.000 0.084 0.000 0.835 371 A HN 0.318 nan 8.150 nan 0.000 0.450 372 V N 0.400 120.324 119.914 0.016 0.000 2.250 372 V HA -0.394 3.725 4.120 -0.001 0.000 0.250 372 V C 2.460 178.524 176.094 -0.051 0.000 1.060 372 V CA 2.691 64.996 62.300 0.009 0.000 1.030 372 V CB -1.055 30.795 31.823 0.044 0.000 0.643 372 V HN 0.598 nan 8.190 nan 0.000 0.445 373 K N -0.718 119.643 120.400 -0.066 0.000 2.009 373 K HA -0.211 4.108 4.320 -0.001 0.000 0.210 373 K C 2.140 178.670 176.600 -0.117 0.000 1.049 373 K CA 2.049 58.293 56.287 -0.072 0.000 0.929 373 K CB -0.491 31.993 32.500 -0.027 0.000 0.714 373 K HN 0.388 nan 8.250 nan 0.000 0.440 374 F N 2.670 122.351 119.950 -0.448 0.000 2.095 374 F HA -0.204 4.322 4.527 -0.001 0.000 0.298 374 F C 1.555 177.191 175.800 -0.274 0.000 1.104 374 F CA 1.642 59.367 58.000 -0.458 0.000 1.232 374 F CB -0.450 38.033 39.000 -0.862 0.000 0.987 374 F HN 0.093 nan 8.300 nan 0.000 0.475 375 N N -0.157 118.427 118.700 -0.193 0.000 2.381 375 N HA -0.115 4.624 4.740 -0.001 0.000 0.182 375 N C 1.927 177.303 175.510 -0.222 0.000 1.025 375 N CA 0.613 53.541 53.050 -0.204 0.000 0.888 375 N CB -0.295 38.147 38.487 -0.075 0.000 0.965 375 N HN 0.342 nan 8.380 nan 0.000 0.438 376 A N 1.271 123.976 122.820 -0.192 0.000 2.032 376 A HA -0.134 4.185 4.320 -0.001 0.000 0.221 376 A C 2.031 179.479 177.584 -0.228 0.000 1.165 376 A CA 0.987 52.923 52.037 -0.169 0.000 0.645 376 A CB -0.595 18.326 19.000 -0.131 0.000 0.807 376 A HN 0.258 nan 8.150 nan 0.000 0.453 377 L N -1.246 119.781 121.223 -0.327 0.000 2.275 377 L HA -0.126 4.213 4.340 -0.001 0.000 0.215 377 L C 0.386 177.013 176.870 -0.406 0.000 1.119 377 L CA 1.116 55.722 54.840 -0.391 0.000 0.790 377 L CB -0.687 41.041 42.059 -0.552 0.000 0.919 377 L HN 0.541 nan 8.230 nan 0.000 0.443 378 E N 0.433 120.426 120.200 -0.345 0.000 2.320 378 E HA -0.215 4.134 4.350 -0.001 0.000 0.234 378 E C -0.379 176.036 176.600 -0.308 0.000 1.183 378 E CA -0.027 56.205 56.400 -0.281 0.000 0.713 378 E CB -1.883 27.664 29.700 -0.255 0.000 1.226 378 E HN 0.442 nan 8.360 nan 0.000 0.382 379 L N 1.087 122.136 121.223 -0.289 0.000 2.439 379 L HA 0.336 4.675 4.340 -0.001 0.000 0.261 379 L C 0.952 177.821 176.870 -0.001 0.000 1.153 379 L CA -0.579 54.186 54.840 -0.125 0.000 0.808 379 L CB 0.394 42.351 42.059 -0.171 0.000 1.126 379 L HN 0.106 nan 8.230 nan 0.000 0.460 380 D N -1.312 119.139 120.400 0.084 0.000 2.449 380 D HA 0.136 4.775 4.640 -0.001 0.000 0.250 380 D C 0.198 176.494 176.300 -0.007 0.000 1.050 380 D CA -0.710 53.307 54.000 0.029 0.000 1.024 380 D CB 0.726 41.530 40.800 0.006 0.000 1.218 380 D HN 0.349 nan 8.370 nan 0.000 0.566 381 D N -0.362 120.025 120.400 -0.022 0.000 2.158 381 D HA -0.205 4.435 4.640 -0.001 0.000 0.197 381 D C 1.660 177.861 176.300 -0.165 0.000 0.995 381 D CA 1.365 55.296 54.000 -0.115 0.000 0.846 381 D CB -0.115 40.697 40.800 0.020 0.000 0.941 381 D HN 0.382 nan 8.370 nan 0.000 0.456 382 S N 0.279 115.869 115.700 -0.183 0.000 2.420 382 S HA -0.175 4.294 4.470 -0.001 0.000 0.237 382 S C 1.242 175.791 174.600 -0.086 0.000 1.023 382 S CA 1.459 59.497 58.200 -0.269 0.000 0.991 382 S CB 0.069 63.045 63.200 -0.374 0.000 0.792 382 S HN 0.176 nan 8.310 nan 0.000 0.488 383 D N 0.594 120.974 120.400 -0.033 0.000 2.338 383 D HA 0.141 4.781 4.640 -0.001 0.000 0.224 383 D C 1.886 178.277 176.300 0.151 0.000 0.967 383 D CA 0.467 54.508 54.000 0.068 0.000 0.896 383 D CB -0.466 40.390 40.800 0.094 0.000 1.028 383 D HN 0.390 nan 8.370 nan 0.000 0.493 384 L N 1.089 122.381 121.223 0.114 0.000 2.353 384 L HA -0.031 4.308 4.340 -0.001 0.000 0.220 384 L C 2.406 179.404 176.870 0.214 0.000 1.133 384 L CA 0.613 55.602 54.840 0.248 0.000 0.798 384 L CB -0.502 41.690 42.059 0.223 0.000 0.922 384 L HN -0.040 nan 8.230 nan 0.000 0.445 385 A N 0.666 123.501 122.820 0.025 0.000 1.897 385 A HA -0.090 4.230 4.320 -0.001 0.000 0.215 385 A C 2.210 180.000 177.584 0.343 0.000 1.181 385 A CA 1.202 53.343 52.037 0.173 0.000 0.620 385 A CB -0.344 18.700 19.000 0.073 0.000 0.821 385 A HN 0.333 nan 8.150 nan 0.000 0.443 386 I N -2.035 118.699 120.570 0.273 0.000 2.333 386 I HA -0.113 4.057 4.170 -0.001 0.000 0.246 386 I C 2.341 178.648 176.117 0.318 0.000 1.106 386 I CA 1.070 62.538 61.300 0.279 0.000 1.411 386 I CB -0.358 37.779 38.000 0.229 0.000 1.082 386 I HN 0.396 nan 8.210 nan 0.000 0.420 387 F N 2.031 122.099 119.950 0.195 0.000 2.102 387 F HA -0.203 4.323 4.527 -0.001 0.000 0.298 387 F C 2.298 178.214 175.800 0.194 0.000 1.105 387 F CA 1.425 59.543 58.000 0.196 0.000 1.239 387 F CB -0.408 38.722 39.000 0.217 0.000 0.991 387 F HN -0.095 nan 8.300 nan 0.000 0.474 388 I N 0.173 120.786 120.570 0.072 0.000 2.151 388 I HA -0.400 3.769 4.170 -0.001 0.000 0.243 388 I C 2.640 178.776 176.117 0.032 0.000 1.080 388 I CA 1.447 62.730 61.300 -0.029 0.000 1.339 388 I CB -0.827 37.251 38.000 0.130 0.000 1.039 388 I HN 0.294 nan 8.210 nan 0.000 0.409 389 A N 0.155 123.092 122.820 0.196 0.000 1.858 389 A HA -0.182 4.137 4.320 -0.001 0.000 0.216 389 A C 2.309 179.925 177.584 0.053 0.000 1.190 389 A CA 1.772 53.900 52.037 0.151 0.000 0.617 389 A CB -1.073 18.033 19.000 0.177 0.000 0.827 389 A HN 0.264 nan 8.150 nan 0.000 0.443 390 V N 0.269 120.218 119.914 0.059 0.000 2.660 390 V HA -0.286 3.834 4.120 -0.001 0.000 0.257 390 V C 2.274 178.351 176.094 -0.028 0.000 1.088 390 V CA 1.938 64.270 62.300 0.053 0.000 1.106 390 V CB -0.745 31.164 31.823 0.144 0.000 0.686 390 V HN 0.552 nan 8.190 nan 0.000 0.481 391 I N -0.673 119.812 120.570 -0.142 0.000 2.277 391 I HA -0.158 4.011 4.170 -0.001 0.000 0.243 391 I C 2.181 178.276 176.117 -0.037 0.000 1.094 391 I CA 1.412 62.623 61.300 -0.147 0.000 1.393 391 I CB -0.212 37.628 38.000 -0.267 0.000 1.078 391 I HN 0.228 nan 8.210 nan 0.000 0.417 392 I N 1.052 121.608 120.570 -0.022 0.000 2.113 392 I HA -0.248 3.921 4.170 -0.001 0.000 0.238 392 I C 1.082 177.233 176.117 0.057 0.000 1.070 392 I CA 1.179 62.487 61.300 0.014 0.000 1.332 392 I CB -0.514 37.457 38.000 -0.048 0.000 1.044 392 I HN 0.066 nan 8.210 nan 0.000 0.402 393 L N 2.680 123.938 121.223 0.058 0.000 2.400 393 L HA 0.102 4.442 4.340 -0.001 0.000 0.262 393 L C -0.343 176.566 176.870 0.065 0.000 1.309 393 L CA 0.165 55.058 54.840 0.090 0.000 1.186 393 L CB -1.049 41.068 42.059 0.096 0.000 1.375 393 L HN 0.170 nan 8.230 nan 0.000 0.433 394 S N 0.489 116.222 115.700 0.054 0.000 2.532 394 S HA 0.414 4.883 4.470 -0.001 0.000 0.299 394 S C 0.924 175.536 174.600 0.019 0.000 1.105 394 S CA -0.549 57.672 58.200 0.036 0.000 1.018 394 S CB 1.971 65.189 63.200 0.029 0.000 1.021 394 S HN 0.609 nan 8.310 nan 0.000 0.483 395 G N 1.132 109.942 108.800 0.017 0.000 3.181 395 G HA2 0.053 4.012 3.960 -0.001 0.000 0.219 395 G HA3 0.053 4.012 3.960 -0.001 0.000 0.219 395 G C 0.435 175.327 174.900 -0.014 0.000 1.182 395 G CA -0.198 44.904 45.100 0.002 0.000 0.791 395 G HN 0.777 nan 8.290 nan 0.000 0.537 396 D N -0.340 120.049 120.400 -0.018 0.000 2.462 396 D HA 0.075 4.714 4.640 -0.001 0.000 0.221 396 D C 0.316 176.579 176.300 -0.062 0.000 1.173 396 D CA -0.502 53.482 54.000 -0.027 0.000 0.831 396 D CB 0.403 41.199 40.800 -0.006 0.000 1.001 396 D HN -0.079 nan 8.370 nan 0.000 0.499 397 R N 2.137 122.565 120.500 -0.120 0.000 2.441 397 R HA 0.337 4.677 4.340 -0.001 0.000 0.284 397 R C -2.183 173.938 176.300 -0.298 0.000 1.070 397 R CA -1.705 54.222 56.100 -0.290 0.000 1.047 397 R CB 0.003 30.081 30.300 -0.370 0.000 1.016 397 R HN 0.180 nan 8.270 nan 0.000 0.477 398 P HA 0.131 nan 4.420 nan 0.000 0.276 398 P C 0.008 177.184 177.300 -0.207 0.000 1.253 398 P CA 0.014 62.975 63.100 -0.230 0.000 0.766 398 P CB 0.784 32.390 31.700 -0.157 0.000 0.845 399 G N 2.606 111.340 108.800 -0.109 0.000 2.467 399 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.242 399 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.242 399 G C -0.644 174.216 174.900 -0.066 0.000 1.127 399 G CA -0.573 44.488 45.100 -0.065 0.000 0.924 399 G HN 0.489 nan 8.290 nan 0.000 0.499 400 L N -0.536 120.648 121.223 -0.065 0.000 2.342 400 L HA 0.659 4.998 4.340 -0.001 0.000 0.271 400 L C 1.390 178.239 176.870 -0.034 0.000 1.008 400 L CA -1.228 53.581 54.840 -0.051 0.000 0.818 400 L CB 1.749 43.774 42.059 -0.057 0.000 1.296 400 L HN 0.165 nan 8.230 nan 0.000 0.427 401 L N 0.655 121.861 121.223 -0.029 0.000 2.597 401 L HA 0.241 4.581 4.340 -0.001 0.000 0.188 401 L C 0.530 177.386 176.870 -0.022 0.000 1.333 401 L CA -0.234 54.592 54.840 -0.024 0.000 1.543 401 L CB -0.205 41.840 42.059 -0.025 0.000 1.504 401 L HN 0.538 nan 8.230 nan 0.000 0.813 402 N N 0.286 118.972 118.700 -0.023 0.000 2.420 402 N HA 0.081 4.820 4.740 -0.001 0.000 0.262 402 N C 0.135 175.635 175.510 -0.017 0.000 1.144 402 N CA 0.144 53.182 53.050 -0.019 0.000 0.952 402 N CB 1.461 39.935 38.487 -0.022 0.000 1.081 402 N HN 0.102 nan 8.380 nan 0.000 0.480 403 V N 4.341 124.248 119.914 -0.011 0.000 3.085 403 V HA 0.025 4.144 4.120 -0.001 0.000 0.245 403 V C 2.023 178.119 176.094 0.002 0.000 1.114 403 V CA 0.625 62.922 62.300 -0.006 0.000 1.108 403 V CB -0.319 31.500 31.823 -0.007 0.000 0.798 403 V HN 0.630 nan 8.190 nan 0.000 0.471 404 K N 0.653 121.054 120.400 0.002 0.000 2.089 404 K HA -0.206 4.113 4.320 -0.001 0.000 0.210 404 K C -0.350 176.256 176.600 0.011 0.000 1.048 404 K CA 2.231 58.522 56.287 0.007 0.000 0.926 404 K CB -1.150 31.352 32.500 0.004 0.000 0.714 404 K HN 0.443 nan 8.250 nan 0.000 0.448 405 P HA -0.096 nan 4.420 nan 0.000 0.221 405 P C 1.074 178.387 177.300 0.022 0.000 1.150 405 P CA 1.046 64.151 63.100 0.009 0.000 0.800 405 P CB 0.093 31.791 31.700 -0.003 0.000 0.787 406 I N -0.442 120.141 120.570 0.023 0.000 2.162 406 I HA -0.167 4.002 4.170 -0.001 0.000 0.238 406 I C 2.332 178.477 176.117 0.047 0.000 1.076 406 I CA 1.243 62.568 61.300 0.042 0.000 1.353 406 I CB -0.712 37.309 38.000 0.036 0.000 1.063 406 I HN -0.077 nan 8.210 nan 0.000 0.408 407 E N 0.916 121.138 120.200 0.035 0.000 2.086 407 E HA -0.329 4.020 4.350 -0.001 0.000 0.200 407 E C 1.737 178.363 176.600 0.044 0.000 1.012 407 E CA 1.784 58.207 56.400 0.038 0.000 0.812 407 E CB -0.569 29.149 29.700 0.029 0.000 0.743 407 E HN 0.509 nan 8.360 nan 0.000 0.453 408 D N 1.170 121.592 120.400 0.037 0.000 2.154 408 D HA -0.212 4.427 4.640 -0.001 0.000 0.190 408 D C 2.083 178.410 176.300 0.046 0.000 1.003 408 D CA 1.765 55.787 54.000 0.036 0.000 0.849 408 D CB -0.192 40.625 40.800 0.028 0.000 0.942 408 D HN 0.235 nan 8.370 nan 0.000 0.446 409 I N 0.215 120.817 120.570 0.054 0.000 2.163 409 I HA -0.215 3.954 4.170 -0.001 0.000 0.240 409 I C 2.955 179.116 176.117 0.074 0.000 1.081 409 I CA 0.920 62.258 61.300 0.065 0.000 1.353 409 I CB -0.933 37.114 38.000 0.078 0.000 1.054 409 I HN 0.115 nan 8.210 nan 0.000 0.407 410 Q N 1.695 121.541 119.800 0.077 0.000 2.118 410 Q HA -0.295 4.044 4.340 -0.001 0.000 0.211 410 Q C 1.820 177.877 176.000 0.095 0.000 0.998 410 Q CA 2.575 58.431 55.803 0.087 0.000 0.872 410 Q CB -0.113 28.672 28.738 0.079 0.000 0.925 410 Q HN 0.500 nan 8.270 nan 0.000 0.414 411 D N -0.128 120.321 120.400 0.081 0.000 2.116 411 D HA -0.188 4.452 4.640 -0.001 0.000 0.193 411 D C 1.664 178.012 176.300 0.080 0.000 0.998 411 D CA 1.499 55.548 54.000 0.081 0.000 0.836 411 D CB -0.604 40.233 40.800 0.062 0.000 0.951 411 D HN 0.332 nan 8.370 nan 0.000 0.449 412 N N 0.688 119.429 118.700 0.069 0.000 2.025 412 N HA -0.128 4.611 4.740 -0.001 0.000 0.194 412 N C 2.072 177.629 175.510 0.078 0.000 1.044 412 N CA 0.916 54.003 53.050 0.062 0.000 0.851 412 N CB -0.494 38.027 38.487 0.056 0.000 1.036 412 N HN 0.103 nan 8.380 nan 0.000 0.422 413 L N 0.215 121.495 121.223 0.095 0.000 2.013 413 L HA -0.224 4.115 4.340 -0.001 0.000 0.212 413 L C 2.362 179.319 176.870 0.144 0.000 1.073 413 L CA 1.016 55.928 54.840 0.119 0.000 0.753 413 L CB -0.590 41.546 42.059 0.128 0.000 0.890 413 L HN 0.282 nan 8.230 nan 0.000 0.432 414 L N -0.851 120.470 121.223 0.163 0.000 1.989 414 L HA -0.284 4.056 4.340 -0.001 0.000 0.211 414 L C 2.756 179.707 176.870 0.135 0.000 1.071 414 L CA 1.507 56.486 54.840 0.232 0.000 0.749 414 L CB -0.648 41.565 42.059 0.256 0.000 0.890 414 L HN 0.366 nan 8.230 nan 0.000 0.431 415 Q N -0.421 119.423 119.800 0.073 0.000 2.152 415 Q HA -0.247 4.092 4.340 -0.001 0.000 0.206 415 Q C 2.356 178.345 176.000 -0.019 0.000 0.985 415 Q CA 1.705 57.507 55.803 -0.001 0.000 0.863 415 Q CB -0.283 28.463 28.738 0.013 0.000 0.904 415 Q HN 0.598 nan 8.270 nan 0.000 0.422 416 A N 0.807 123.647 122.820 0.033 0.000 1.855 416 A HA -0.179 4.141 4.320 -0.001 0.000 0.215 416 A C 2.043 179.645 177.584 0.031 0.000 1.191 416 A CA 1.167 53.226 52.037 0.037 0.000 0.613 416 A CB -0.768 18.277 19.000 0.075 0.000 0.829 416 A HN 0.331 nan 8.150 nan 0.000 0.442 417 L N 0.203 121.479 121.223 0.089 0.000 1.990 417 L HA -0.238 4.101 4.340 -0.001 0.000 0.213 417 L C 2.393 179.274 176.870 0.018 0.000 1.072 417 L CA 2.861 57.783 54.840 0.137 0.000 0.755 417 L CB -0.769 41.475 42.059 0.309 0.000 0.889 417 L HN 0.647 nan 8.230 nan 0.000 0.432 418 E N -0.913 119.147 120.200 -0.233 0.000 2.049 418 E HA -0.312 4.037 4.350 -0.001 0.000 0.198 418 E C 2.225 178.655 176.600 -0.283 0.000 1.007 418 E CA 1.955 57.959 56.400 -0.661 0.000 0.809 418 E CB -0.367 28.660 29.700 -1.121 0.000 0.749 418 E HN 0.435 nan 8.360 nan 0.000 0.450 419 L N 1.333 122.445 121.223 -0.184 0.000 1.970 419 L HA -0.272 4.067 4.340 -0.001 0.000 0.212 419 L C 2.552 179.376 176.870 -0.078 0.000 1.071 419 L CA 2.399 57.173 54.840 -0.110 0.000 0.751 419 L CB -1.026 40.989 42.059 -0.073 0.000 0.889 419 L HN 0.215 nan 8.230 nan 0.000 0.432 420 Q N -0.189 119.580 119.800 -0.051 0.000 2.065 420 Q HA -0.264 4.075 4.340 -0.001 0.000 0.213 420 Q C 2.066 178.026 176.000 -0.067 0.000 1.012 420 Q CA 2.863 58.638 55.803 -0.047 0.000 0.876 420 Q CB -0.901 27.834 28.738 -0.005 0.000 0.954 420 Q HN 0.638 nan 8.270 nan 0.000 0.413 421 L N -0.120 121.093 121.223 -0.018 0.000 1.948 421 L HA -0.219 4.120 4.340 -0.001 0.000 0.212 421 L C 2.540 179.406 176.870 -0.006 0.000 1.074 421 L CA 1.897 56.754 54.840 0.028 0.000 0.753 421 L CB -0.766 41.372 42.059 0.133 0.000 0.888 421 L HN 0.305 nan 8.230 nan 0.000 0.432 422 K N -0.145 120.241 120.400 -0.022 0.000 2.192 422 K HA -0.288 4.031 4.320 -0.001 0.000 0.214 422 K C 1.836 178.420 176.600 -0.028 0.000 1.046 422 K CA 2.594 58.863 56.287 -0.029 0.000 0.937 422 K CB -0.211 32.248 32.500 -0.068 0.000 0.734 422 K HN 0.340 nan 8.250 nan 0.000 0.473 423 L N -2.025 119.166 121.223 -0.054 0.000 2.362 423 L HA 0.152 4.491 4.340 -0.001 0.000 0.204 423 L C 1.877 178.691 176.870 -0.095 0.000 1.060 423 L CA 1.005 55.809 54.840 -0.061 0.000 0.827 423 L CB -1.042 40.978 42.059 -0.064 0.000 1.027 423 L HN -0.036 nan 8.230 nan 0.000 0.474 424 N N 0.209 118.806 118.700 -0.172 0.000 2.104 424 N HA -0.209 4.530 4.740 -0.001 0.000 0.190 424 N C 0.230 175.521 175.510 -0.366 0.000 1.024 424 N CA 1.396 54.254 53.050 -0.320 0.000 0.853 424 N CB -0.212 37.978 38.487 -0.495 0.000 1.008 424 N HN 0.564 nan 8.380 nan 0.000 0.424 425 H N 0.238 119.292 119.070 -0.027 0.000 2.360 425 H HA 0.248 4.803 4.556 -0.001 0.000 0.233 425 H C -1.432 173.888 175.328 -0.014 0.000 1.473 425 H CA -1.609 54.421 56.048 -0.029 0.000 1.352 425 H CB 1.300 31.028 29.762 -0.057 0.000 1.493 425 H HN 0.348 nan 8.280 nan 0.000 0.533 426 P HA -0.194 nan 4.420 nan 0.000 0.213 426 P C 1.353 178.688 177.300 0.059 0.000 1.170 426 P CA 1.115 64.250 63.100 0.058 0.000 0.898 426 P CB 0.766 32.495 31.700 0.048 0.000 0.787 427 E N 0.904 121.151 120.200 0.079 0.000 2.033 427 E HA -0.118 4.231 4.350 -0.001 0.000 0.199 427 E C 1.436 178.039 176.600 0.006 0.000 1.011 427 E CA 1.111 57.539 56.400 0.046 0.000 0.815 427 E CB -1.149 28.584 29.700 0.054 0.000 0.755 427 E HN 0.423 nan 8.360 nan 0.000 0.451 428 S N 0.890 116.580 115.700 -0.017 0.000 2.563 428 S HA 0.098 4.568 4.470 -0.001 0.000 0.269 428 S C 0.389 174.983 174.600 -0.010 0.000 1.364 428 S CA -0.034 58.143 58.200 -0.039 0.000 1.010 428 S CB 0.832 63.983 63.200 -0.081 0.000 0.877 428 S HN 0.217 nan 8.310 nan 0.000 0.549 429 S N 0.362 116.052 115.700 -0.016 0.000 2.568 429 S HA 0.502 4.971 4.470 -0.001 0.000 0.293 429 S C -0.050 174.555 174.600 0.008 0.000 1.089 429 S CA -0.747 57.455 58.200 0.003 0.000 0.945 429 S CB 1.436 64.636 63.200 0.000 0.000 1.077 429 S HN 0.746 nan 8.310 nan 0.000 0.485 430 Q N -0.240 119.581 119.800 0.036 0.000 2.243 430 Q HA -0.219 4.120 4.340 -0.001 0.000 0.208 430 Q C 0.955 176.983 176.000 0.046 0.000 0.722 430 Q CA 1.064 56.897 55.803 0.051 0.000 1.420 430 Q CB -2.064 26.688 28.738 0.022 0.000 1.787 430 Q HN 0.944 nan 8.270 nan 0.000 0.653 431 L N 0.145 121.385 121.223 0.030 0.000 2.010 431 L HA -0.210 4.129 4.340 -0.001 0.000 0.219 431 L C 1.949 178.841 176.870 0.036 0.000 1.077 431 L CA 2.803 57.639 54.840 -0.007 0.000 0.773 431 L CB -0.912 41.135 42.059 -0.020 0.000 0.892 431 L HN 0.333 nan 8.230 nan 0.000 0.436 432 F N 0.508 120.439 119.950 -0.030 0.000 2.065 432 F HA -0.280 4.246 4.527 -0.001 0.000 0.298 432 F C 2.342 178.140 175.800 -0.003 0.000 1.112 432 F CA 2.206 60.200 58.000 -0.010 0.000 1.212 432 F CB -1.055 37.953 39.000 0.013 0.000 0.975 432 F HN 0.210 nan 8.300 nan 0.000 0.476 433 A N 0.484 123.258 122.820 -0.077 0.000 1.908 433 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 433 A C 2.296 179.777 177.584 -0.171 0.000 1.181 433 A CA 2.074 54.003 52.037 -0.179 0.000 0.627 433 A CB -0.753 18.240 19.000 -0.012 0.000 0.818 433 A HN 0.512 nan 8.150 nan 0.000 0.445 434 K N -0.918 119.419 120.400 -0.105 0.000 2.002 434 K HA -0.142 4.177 4.320 -0.001 0.000 0.209 434 K C 1.980 178.509 176.600 -0.119 0.000 1.048 434 K CA 1.375 57.607 56.287 -0.092 0.000 0.930 434 K CB -0.594 31.856 32.500 -0.084 0.000 0.714 434 K HN 0.398 nan 8.250 nan 0.000 0.438 435 L N 2.142 123.261 121.223 -0.174 0.000 1.990 435 L HA -0.197 4.142 4.340 -0.001 0.000 0.213 435 L C 2.056 178.820 176.870 -0.177 0.000 1.072 435 L CA 1.606 56.305 54.840 -0.234 0.000 0.755 435 L CB -0.854 41.032 42.059 -0.288 0.000 0.889 435 L HN 0.168 nan 8.230 nan 0.000 0.432 436 L N -0.821 120.270 121.223 -0.220 0.000 2.081 436 L HA -0.293 4.046 4.340 -0.001 0.000 0.212 436 L C 2.662 179.526 176.870 -0.009 0.000 1.080 436 L CA 1.658 56.432 54.840 -0.110 0.000 0.754 436 L CB -0.677 41.215 42.059 -0.279 0.000 0.893 436 L HN 0.451 nan 8.230 nan 0.000 0.433 437 Q N 0.699 120.475 119.800 -0.040 0.000 2.062 437 Q HA -0.258 4.082 4.340 -0.001 0.000 0.209 437 Q C 2.090 178.130 176.000 0.066 0.000 0.996 437 Q CA 1.819 57.625 55.803 0.004 0.000 0.859 437 Q CB -0.125 28.608 28.738 -0.007 0.000 0.920 437 Q HN 0.163 nan 8.270 nan 0.000 0.415 438 K N -0.183 120.293 120.400 0.126 0.000 2.228 438 K HA -0.191 4.128 4.320 -0.001 0.000 0.205 438 K C 2.027 178.734 176.600 0.179 0.000 1.045 438 K CA 1.668 58.097 56.287 0.237 0.000 0.931 438 K CB -0.398 32.361 32.500 0.432 0.000 0.727 438 K HN 0.462 nan 8.250 nan 0.000 0.458 439 M N 0.335 120.045 119.600 0.183 0.000 2.202 439 M HA -0.154 4.325 4.480 -0.001 0.000 0.262 439 M C 2.235 178.543 176.300 0.014 0.000 1.063 439 M CA 2.084 57.459 55.300 0.125 0.000 1.097 439 M CB -0.637 32.051 32.600 0.147 0.000 1.382 439 M HN 0.267 nan 8.290 nan 0.000 0.413 440 T N -2.692 111.868 114.554 0.010 0.000 2.995 440 T HA -0.087 4.263 4.350 -0.001 0.000 0.269 440 T C 1.052 175.714 174.700 -0.063 0.000 1.091 440 T CA 1.325 63.406 62.100 -0.033 0.000 1.128 440 T CB -0.289 68.566 68.868 -0.021 0.000 0.891 440 T HN 0.238 nan 8.240 nan 0.000 0.492 441 D N 1.407 121.785 120.400 -0.037 0.000 2.162 441 D HA 0.114 4.753 4.640 -0.001 0.000 0.203 441 D C 2.070 178.233 176.300 -0.228 0.000 0.967 441 D CA 0.620 54.582 54.000 -0.064 0.000 0.840 441 D CB -0.323 40.520 40.800 0.071 0.000 0.972 441 D HN 0.383 nan 8.370 nan 0.000 0.482 442 L N 0.366 121.414 121.223 -0.291 0.000 2.141 442 L HA -0.075 4.264 4.340 -0.001 0.000 0.209 442 L C 2.430 179.073 176.870 -0.379 0.000 1.094 442 L CA 0.735 55.287 54.840 -0.479 0.000 0.763 442 L CB -0.234 41.595 42.059 -0.383 0.000 0.908 442 L HN -0.052 nan 8.230 nan 0.000 0.437 443 R N 0.319 120.655 120.500 -0.273 0.000 2.062 443 R HA -0.187 4.153 4.340 -0.001 0.000 0.231 443 R C 2.171 178.270 176.300 -0.335 0.000 1.136 443 R CA 1.519 57.419 56.100 -0.335 0.000 0.948 443 R CB -0.790 29.328 30.300 -0.304 0.000 0.845 443 R HN 0.353 nan 8.270 nan 0.000 0.430 444 Q N 0.936 120.587 119.800 -0.248 0.000 2.197 444 Q HA -0.182 4.157 4.340 -0.001 0.000 0.211 444 Q C 1.905 177.786 176.000 -0.199 0.000 0.993 444 Q CA 1.923 57.610 55.803 -0.192 0.000 0.883 444 Q CB -0.270 28.388 28.738 -0.135 0.000 0.916 444 Q HN 0.416 nan 8.270 nan 0.000 0.418 445 I N -0.988 119.415 120.570 -0.278 0.000 2.130 445 I HA -0.228 3.941 4.170 -0.001 0.000 0.234 445 I C 2.152 178.159 176.117 -0.183 0.000 1.067 445 I CA 0.977 62.107 61.300 -0.285 0.000 1.339 445 I CB -0.584 37.053 38.000 -0.605 0.000 1.073 445 I HN 0.081 nan 8.210 nan 0.000 0.405 446 V N 1.399 121.166 119.914 -0.245 0.000 2.277 446 V HA -0.374 3.746 4.120 -0.001 0.000 0.253 446 V C 2.767 178.869 176.094 0.014 0.000 1.067 446 V CA 2.822 65.089 62.300 -0.054 0.000 1.047 446 V CB -1.717 30.096 31.823 -0.017 0.000 0.649 446 V HN 0.716 nan 8.190 nan 0.000 0.447 447 T N -1.521 112.947 114.554 -0.143 0.000 2.708 447 T HA -0.254 4.095 4.350 -0.001 0.000 0.266 447 T C 1.688 176.385 174.700 -0.004 0.000 1.037 447 T CA 1.901 63.957 62.100 -0.074 0.000 1.146 447 T CB -0.440 68.298 68.868 -0.217 0.000 0.865 447 T HN 0.626 nan 8.240 nan 0.000 0.435 448 E N 0.146 120.326 120.200 -0.034 0.000 2.028 448 E HA -0.178 4.171 4.350 -0.001 0.000 0.191 448 E C 2.302 178.910 176.600 0.013 0.000 0.988 448 E CA 1.059 57.446 56.400 -0.021 0.000 0.799 448 E CB -0.406 29.270 29.700 -0.040 0.000 0.755 448 E HN 0.590 nan 8.360 nan 0.000 0.447 449 H N 0.909 119.952 119.070 -0.045 0.000 2.400 449 H HA -0.164 4.392 4.556 -0.001 0.000 0.295 449 H C 2.089 177.393 175.328 -0.040 0.000 1.118 449 H CA 1.488 57.523 56.048 -0.023 0.000 1.256 449 H CB -0.067 29.752 29.762 0.096 0.000 1.365 449 H HN 0.017 nan 8.280 nan 0.000 0.502 450 V N 1.148 121.166 119.914 0.174 0.000 2.307 450 V HA -0.244 3.875 4.120 -0.001 0.000 0.245 450 V C 2.724 178.804 176.094 -0.022 0.000 1.045 450 V CA 1.833 64.195 62.300 0.103 0.000 1.024 450 V CB -0.470 31.436 31.823 0.139 0.000 0.651 450 V HN 0.462 nan 8.190 nan 0.000 0.449 451 Q N -1.046 118.738 119.800 -0.026 0.000 2.133 451 Q HA -0.304 4.036 4.340 -0.001 0.000 0.208 451 Q C 2.239 178.169 176.000 -0.117 0.000 0.991 451 Q CA 2.056 57.824 55.803 -0.059 0.000 0.867 451 Q CB -0.308 28.399 28.738 -0.052 0.000 0.911 451 Q HN 0.485 nan 8.270 nan 0.000 0.417 452 L N 0.439 121.551 121.223 -0.185 0.000 2.027 452 L HA -0.144 4.195 4.340 -0.001 0.000 0.206 452 L C 2.166 178.851 176.870 -0.309 0.000 1.074 452 L CA 1.238 55.908 54.840 -0.283 0.000 0.745 452 L CB -0.503 41.287 42.059 -0.447 0.000 0.898 452 L HN 0.235 nan 8.230 nan 0.000 0.433 453 L N -1.131 119.905 121.223 -0.311 0.000 2.129 453 L HA -0.277 4.062 4.340 -0.001 0.000 0.212 453 L C 2.492 179.247 176.870 -0.192 0.000 1.087 453 L CA 1.149 55.817 54.840 -0.286 0.000 0.757 453 L CB -0.222 41.668 42.059 -0.282 0.000 0.896 453 L HN 0.438 nan 8.230 nan 0.000 0.434 454 Q N -0.870 118.845 119.800 -0.141 0.000 1.916 454 Q HA -0.205 4.134 4.340 -0.001 0.000 0.203 454 Q C 2.213 178.151 176.000 -0.103 0.000 0.983 454 Q CA 1.798 57.543 55.803 -0.097 0.000 0.846 454 Q CB -1.033 27.665 28.738 -0.067 0.000 0.909 454 Q HN 0.440 nan 8.270 nan 0.000 0.427 455 V N 1.327 121.176 119.914 -0.108 0.000 2.660 455 V HA -0.249 3.870 4.120 -0.001 0.000 0.257 455 V C 2.088 178.110 176.094 -0.120 0.000 1.088 455 V CA 1.310 63.550 62.300 -0.101 0.000 1.106 455 V CB -0.402 31.361 31.823 -0.100 0.000 0.686 455 V HN 0.280 nan 8.190 nan 0.000 0.481 456 I N -0.541 119.933 120.570 -0.161 0.000 2.235 456 I HA -0.166 4.004 4.170 -0.001 0.000 0.241 456 I C 2.481 178.512 176.117 -0.144 0.000 1.085 456 I CA 1.738 62.928 61.300 -0.183 0.000 1.378 456 I CB -0.504 37.339 38.000 -0.262 0.000 1.076 456 I HN 0.197 nan 8.210 nan 0.000 0.415 457 K N 1.140 121.464 120.400 -0.127 0.000 2.211 457 K HA -0.246 4.073 4.320 -0.001 0.000 0.204 457 K C 2.001 178.562 176.600 -0.065 0.000 1.047 457 K CA 1.488 57.723 56.287 -0.087 0.000 0.935 457 K CB 0.141 32.598 32.500 -0.072 0.000 0.728 457 K HN 0.029 nan 8.250 nan 0.000 0.452 458 K N 0.098 120.457 120.400 -0.068 0.000 1.973 458 K HA -0.065 4.254 4.320 -0.001 0.000 0.210 458 K C 1.385 177.956 176.600 -0.047 0.000 1.045 458 K CA 1.834 58.090 56.287 -0.052 0.000 0.937 458 K CB -0.350 32.118 32.500 -0.052 0.000 0.721 458 K HN 0.283 nan 8.250 nan 0.000 0.438 459 T N -0.416 114.104 114.554 -0.058 0.000 3.285 459 T HA 0.252 4.601 4.350 -0.001 0.000 0.232 459 T C -0.464 174.205 174.700 -0.052 0.000 0.973 459 T CA -0.510 61.560 62.100 -0.050 0.000 1.023 459 T CB -0.248 68.589 68.868 -0.052 0.000 1.158 459 T HN 0.086 nan 8.240 nan 0.000 0.590 460 E N 0.655 120.827 120.200 -0.046 0.000 2.552 460 E HA 0.167 4.517 4.350 -0.001 0.000 0.297 460 E C -1.722 174.865 176.600 -0.023 0.000 1.038 460 E CA -0.315 56.064 56.400 -0.035 0.000 0.856 460 E CB 1.569 31.230 29.700 -0.064 0.000 1.222 460 E HN 0.288 nan 8.360 nan 0.000 0.422 461 T N 2.057 116.608 114.554 -0.005 0.000 2.950 461 T HA 0.513 4.862 4.350 -0.001 0.000 0.288 461 T C -0.817 173.890 174.700 0.012 0.000 1.035 461 T CA -0.010 62.090 62.100 0.001 0.000 1.028 461 T CB 0.593 69.462 68.868 0.002 0.000 1.109 461 T HN 0.574 nan 8.240 nan 0.000 0.514 462 D N 0.152 120.561 120.400 0.015 0.000 2.956 462 D HA -0.147 4.492 4.640 -0.001 0.000 0.223 462 D C 1.276 177.598 176.300 0.037 0.000 1.102 462 D CA 0.794 54.809 54.000 0.025 0.000 0.797 462 D CB -1.631 39.182 40.800 0.021 0.000 1.094 462 D HN 0.730 nan 8.370 nan 0.000 0.438 463 M N -1.164 118.455 119.600 0.031 0.000 2.108 463 M HA -0.216 4.264 4.480 -0.001 0.000 0.257 463 M C 1.164 177.523 176.300 0.098 0.000 1.071 463 M CA 2.159 57.484 55.300 0.041 0.000 1.093 463 M CB -0.624 31.995 32.600 0.031 0.000 1.345 463 M HN 0.444 nan 8.290 nan 0.000 0.403 464 S N 0.839 116.590 115.700 0.085 0.000 3.486 464 S HA -0.139 4.330 4.470 -0.001 0.000 0.371 464 S C -0.106 174.582 174.600 0.147 0.000 1.001 464 S CA 0.552 58.812 58.200 0.100 0.000 1.164 464 S CB -2.912 60.344 63.200 0.094 0.000 0.911 464 S HN 0.627 nan 8.310 nan 0.000 0.472 465 L N 2.260 123.573 121.223 0.150 0.000 2.331 465 L HA 0.303 4.642 4.340 -0.001 0.000 0.278 465 L C 1.400 178.389 176.870 0.198 0.000 1.106 465 L CA -0.551 54.407 54.840 0.196 0.000 0.824 465 L CB 0.488 42.652 42.059 0.174 0.000 1.142 465 L HN 0.485 nan 8.230 nan 0.000 0.443 466 H N 6.410 125.559 119.070 0.131 0.000 2.897 466 H HA 0.044 4.599 4.556 -0.001 0.000 0.347 466 H C -1.742 173.655 175.328 0.116 0.000 1.068 466 H CA -1.571 54.554 56.048 0.129 0.000 1.426 466 H CB 1.503 31.349 29.762 0.140 0.000 1.410 466 H HN 0.404 nan 8.280 nan 0.000 0.597 467 P HA -0.218 nan 4.420 nan 0.000 0.215 467 P C 1.837 179.317 177.300 0.299 0.000 1.157 467 P CA 0.777 64.005 63.100 0.213 0.000 0.868 467 P CB 0.312 32.055 31.700 0.072 0.000 0.788 468 L N -0.322 121.190 121.223 0.482 0.000 2.043 468 L HA -0.157 4.183 4.340 -0.001 0.000 0.212 468 L C 2.593 179.508 176.870 0.075 0.000 1.075 468 L CA 1.757 56.702 54.840 0.173 0.000 0.752 468 L CB -1.573 40.483 42.059 -0.005 0.000 0.891 468 L HN -0.152 nan 8.230 nan 0.000 0.432 469 L N -1.379 119.911 121.223 0.112 0.000 2.056 469 L HA -0.164 4.175 4.340 -0.001 0.000 0.207 469 L C 2.673 179.703 176.870 0.268 0.000 1.078 469 L CA 0.814 55.732 54.840 0.130 0.000 0.749 469 L CB -0.793 41.423 42.059 0.261 0.000 0.901 469 L HN 0.321 nan 8.230 nan 0.000 0.433 470 Q N 0.118 120.076 119.800 0.264 0.000 2.152 470 Q HA -0.276 4.063 4.340 -0.001 0.000 0.206 470 Q C 2.024 178.120 176.000 0.160 0.000 0.985 470 Q CA 1.774 57.710 55.803 0.222 0.000 0.863 470 Q CB -0.118 28.718 28.738 0.163 0.000 0.904 470 Q HN 0.457 nan 8.270 nan 0.000 0.422 471 E N 0.851 121.119 120.200 0.113 0.000 2.017 471 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 471 E C 1.946 178.556 176.600 0.017 0.000 0.997 471 E CA 1.472 57.907 56.400 0.058 0.000 0.804 471 E CB -0.324 29.403 29.700 0.045 0.000 0.757 471 E HN 0.531 nan 8.360 nan 0.000 0.448 472 I N -1.954 118.593 120.570 -0.039 0.000 3.001 472 I HA -0.082 4.087 4.170 -0.001 0.000 0.268 472 I C 1.236 177.265 176.117 -0.146 0.000 1.267 472 I CA 0.902 62.122 61.300 -0.132 0.000 1.472 472 I CB -0.249 37.606 38.000 -0.242 0.000 1.089 472 I HN 0.042 nan 8.210 nan 0.000 0.468 473 Y N 1.587 121.904 120.300 0.028 0.000 2.436 473 Y HA 0.257 4.806 4.550 -0.001 0.000 0.288 473 Y C 1.319 177.201 175.900 -0.030 0.000 1.112 473 Y CA -0.078 58.037 58.100 0.025 0.000 1.220 473 Y CB 0.041 38.546 38.460 0.075 0.000 1.073 473 Y HN 0.040 nan 8.280 nan 0.000 0.552 474 K N 1.969 122.449 120.400 0.134 0.000 2.419 474 K HA -0.036 4.283 4.320 -0.001 0.000 0.282 474 K C -0.955 175.651 176.600 0.011 0.000 1.056 474 K CA 0.561 56.888 56.287 0.067 0.000 1.035 474 K CB -0.353 32.182 32.500 0.058 0.000 0.921 474 K HN 0.298 nan 8.250 nan 0.000 0.472 475 D N 2.252 122.656 120.400 0.007 0.000 2.990 475 D HA -0.212 4.427 4.640 -0.001 0.000 0.245 475 D C -0.469 175.789 176.300 -0.070 0.000 1.120 475 D CA 0.450 54.443 54.000 -0.013 0.000 0.838 475 D CB -0.749 40.054 40.800 0.006 0.000 1.000 475 D HN 0.278 nan 8.370 nan 0.000 0.420 476 L N -0.248 120.899 121.223 -0.126 0.000 2.617 476 L HA 0.495 4.835 4.340 -0.001 0.000 0.193 476 L C 0.538 177.315 176.870 -0.155 0.000 1.655 476 L CA 0.238 54.880 54.840 -0.330 0.000 3.079 476 L CB -0.151 41.629 42.059 -0.465 0.000 2.896 476 L HN 0.243 nan 8.230 nan 0.000 0.876 477 Y N 0.000 120.319 120.300 0.031 0.000 2.660 477 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 477 Y CA 0.000 58.141 58.100 0.068 0.000 1.940 477 Y CB 0.000 38.484 38.460 0.041 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758