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 1syn_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKQYLELMQK VLDEGTQKND RTGTGTLSIF GHQMRFNLQD GFPLVTTKRC DATA SEQUENCE HLRSIIHELL WFLQGDTNIA YLHENNVTIW DEWADENGDL GPVYGKQWRA DATA SEQUENCE WPTPDGRHID QITTVLNQLK NDPDSRRIIV SAWNVGELDK MALAPCHAFF DATA SEQUENCE QFYVADGKLS CQLYQRSCDV FLGLPFNIAS YALLVHMMAQ QCDLEVGDFV DATA SEQUENCE WTGGDTHLYS NHMDQTHLQL SREPRPLPKL IIKRKPESIF DYRFEDFEIE DATA SEQUENCE GYDPHPGIKA PVAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.396 176.300 0.160 0.000 1.140 1 M CA 0.000 55.385 55.300 0.141 0.000 0.988 1 M CB 0.000 32.697 32.600 0.163 0.000 1.302 2 K N 0.869 121.334 120.400 0.109 0.000 2.089 2 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 2 K C 1.034 177.666 176.600 0.053 0.000 1.048 2 K CA 2.564 58.892 56.287 0.068 0.000 0.926 2 K CB -0.438 32.087 32.500 0.042 0.000 0.714 2 K HN 0.771 nan 8.250 nan 0.000 0.448 3 Q N 0.508 120.340 119.800 0.053 0.000 2.030 3 Q HA -0.189 4.150 4.340 -0.000 0.000 0.204 3 Q C 2.113 178.162 176.000 0.081 0.000 0.986 3 Q CA 2.047 57.853 55.803 0.005 0.000 0.843 3 Q CB -0.750 27.877 28.738 -0.185 0.000 0.904 3 Q HN 0.495 nan 8.270 nan 0.000 0.420 4 Y N 0.581 120.902 120.300 0.034 0.000 2.128 4 Y HA -0.251 4.299 4.550 -0.000 0.000 0.284 4 Y C 1.640 177.498 175.900 -0.069 0.000 1.154 4 Y CA 1.297 59.377 58.100 -0.033 0.000 1.149 4 Y CB -0.228 38.208 38.460 -0.040 0.000 0.976 4 Y HN 0.073 nan 8.280 nan 0.000 0.505 5 L N 0.622 121.808 121.223 -0.062 0.000 2.083 5 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 5 L C 2.320 179.110 176.870 -0.134 0.000 1.083 5 L CA 1.785 56.543 54.840 -0.137 0.000 0.752 5 L CB -0.901 41.152 42.059 -0.010 0.000 0.899 5 L HN 0.275 nan 8.230 nan 0.000 0.433 6 E N -0.909 119.245 120.200 -0.076 0.000 2.150 6 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 6 E C 2.085 178.625 176.600 -0.101 0.000 0.985 6 E CA 0.800 57.164 56.400 -0.059 0.000 0.814 6 E CB -0.143 29.547 29.700 -0.015 0.000 0.752 6 E HN 0.265 nan 8.360 nan 0.000 0.466 7 L N 0.545 121.666 121.223 -0.171 0.000 2.027 7 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 7 L C 2.201 178.892 176.870 -0.299 0.000 1.074 7 L CA 1.602 56.260 54.840 -0.303 0.000 0.745 7 L CB -0.374 41.447 42.059 -0.396 0.000 0.898 7 L HN 0.126 nan 8.230 nan 0.000 0.433 8 M N -1.023 118.370 119.600 -0.344 0.000 2.082 8 M HA -0.292 4.188 4.480 -0.000 0.000 0.258 8 M C 2.324 178.522 176.300 -0.171 0.000 1.069 8 M CA 2.203 57.329 55.300 -0.289 0.000 1.102 8 M CB -0.138 32.241 32.600 -0.368 0.000 1.336 8 M HN 0.424 nan 8.290 nan 0.000 0.404 9 Q N 0.498 120.220 119.800 -0.130 0.000 2.119 9 Q HA -0.190 4.150 4.340 -0.000 0.000 0.201 9 Q C 1.804 177.769 176.000 -0.059 0.000 0.972 9 Q CA 1.859 57.618 55.803 -0.072 0.000 0.847 9 Q CB -0.233 28.478 28.738 -0.045 0.000 0.903 9 Q HN 0.444 nan 8.270 nan 0.000 0.433 10 K N -0.870 119.484 120.400 -0.076 0.000 2.063 10 K HA -0.123 4.196 4.320 -0.000 0.000 0.208 10 K C 1.766 178.333 176.600 -0.054 0.000 1.048 10 K CA 1.553 57.806 56.287 -0.058 0.000 0.928 10 K CB -0.070 32.384 32.500 -0.077 0.000 0.713 10 K HN 0.161 nan 8.250 nan 0.000 0.442 11 V N 1.709 121.573 119.914 -0.083 0.000 2.407 11 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 11 V C 2.254 178.329 176.094 -0.031 0.000 1.055 11 V CA 1.494 63.761 62.300 -0.055 0.000 1.049 11 V CB -0.356 31.423 31.823 -0.074 0.000 0.662 11 V HN 0.306 nan 8.190 nan 0.000 0.455 12 L N -0.409 120.791 121.223 -0.037 0.000 2.023 12 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 12 L C 2.420 179.294 176.870 0.006 0.000 1.073 12 L CA 1.603 56.436 54.840 -0.012 0.000 0.745 12 L CB -0.793 41.260 42.059 -0.010 0.000 0.900 12 L HN 0.315 nan 8.230 nan 0.000 0.435 13 D N 0.078 120.480 120.400 0.003 0.000 2.144 13 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 13 D C 1.638 177.944 176.300 0.010 0.000 0.984 13 D CA 1.419 55.425 54.000 0.010 0.000 0.834 13 D CB 0.079 40.883 40.800 0.006 0.000 0.955 13 D HN 0.511 nan 8.370 nan 0.000 0.465 14 E N -0.123 120.082 120.200 0.007 0.000 2.514 14 E HA 0.195 4.545 4.350 -0.000 0.000 0.215 14 E C 0.957 177.568 176.600 0.018 0.000 0.946 14 E CA -0.261 56.148 56.400 0.014 0.000 1.038 14 E CB 1.038 30.749 29.700 0.018 0.000 1.069 14 E HN -0.004 nan 8.360 nan 0.000 0.503 15 G N 1.548 110.355 108.800 0.013 0.000 2.365 15 G HA2 0.093 4.053 3.960 -0.000 0.000 0.249 15 G HA3 0.093 4.053 3.960 -0.000 0.000 0.249 15 G C 0.008 174.919 174.900 0.018 0.000 1.288 15 G CA -0.044 45.066 45.100 0.018 0.000 0.887 15 G HN -0.113 nan 8.290 nan 0.000 0.524 16 T N 1.982 116.548 114.554 0.021 0.000 2.832 16 T HA 0.195 4.545 4.350 -0.000 0.000 0.296 16 T C 0.529 175.232 174.700 0.005 0.000 0.968 16 T CA -0.003 62.105 62.100 0.013 0.000 1.107 16 T CB 1.300 70.175 68.868 0.011 0.000 0.916 16 T HN 0.604 nan 8.240 nan 0.000 0.517 17 Q N 3.117 122.919 119.800 0.003 0.000 2.286 17 Q HA 0.175 4.515 4.340 -0.000 0.000 0.265 17 Q C -0.528 175.468 176.000 -0.008 0.000 1.080 17 Q CA 0.634 56.436 55.803 -0.001 0.000 0.906 17 Q CB 0.142 28.883 28.738 0.005 0.000 1.227 17 Q HN 0.437 nan 8.270 nan 0.000 0.409 18 K N 3.133 123.521 120.400 -0.019 0.000 2.267 18 K HA 0.346 4.666 4.320 -0.000 0.000 0.246 18 K C -0.620 175.969 176.600 -0.020 0.000 0.954 18 K CA -0.955 55.317 56.287 -0.025 0.000 0.824 18 K CB 1.434 33.908 32.500 -0.044 0.000 1.167 18 K HN 0.616 nan 8.250 nan 0.000 0.431 19 N N 2.531 121.225 118.700 -0.010 0.000 2.514 19 N HA 0.023 4.763 4.740 -0.000 0.000 0.277 19 N C -1.279 174.233 175.510 0.003 0.000 1.126 19 N CA 0.062 53.115 53.050 0.004 0.000 0.978 19 N CB 0.807 39.299 38.487 0.008 0.000 1.106 19 N HN 0.654 nan 8.380 nan 0.000 0.461 20 D N 1.668 122.084 120.400 0.027 0.000 2.585 20 D HA 0.151 4.791 4.640 -0.000 0.000 0.254 20 D C 1.000 177.339 176.300 0.066 0.000 1.067 20 D CA -0.553 53.467 54.000 0.033 0.000 1.090 20 D CB 1.133 41.952 40.800 0.032 0.000 1.408 20 D HN 0.669 nan 8.370 nan 0.000 0.554 21 R N -0.726 119.822 120.500 0.080 0.000 2.170 21 R HA -0.124 4.216 4.340 -0.000 0.000 0.242 21 R C 1.218 177.571 176.300 0.088 0.000 1.145 21 R CA 1.852 58.004 56.100 0.087 0.000 0.984 21 R CB -1.153 29.212 30.300 0.108 0.000 0.869 21 R HN 0.360 nan 8.270 nan 0.000 0.455 22 T N -0.860 113.756 114.554 0.102 0.000 3.023 22 T HA 0.161 4.511 4.350 -0.000 0.000 0.266 22 T C 1.505 176.236 174.700 0.051 0.000 1.093 22 T CA 1.056 63.200 62.100 0.074 0.000 1.129 22 T CB 0.190 69.095 68.868 0.061 0.000 0.899 22 T HN 0.689 nan 8.240 nan 0.000 0.491 23 G N 1.135 109.972 108.800 0.062 0.000 2.336 23 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.233 23 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.233 23 G C 1.234 176.166 174.900 0.052 0.000 1.053 23 G CA 0.708 45.835 45.100 0.045 0.000 0.625 23 G HN 0.452 nan 8.290 nan 0.000 0.511 24 T N 1.334 115.923 114.554 0.059 0.000 2.795 24 T HA 0.201 4.551 4.350 -0.000 0.000 0.266 24 T C 2.170 176.930 174.700 0.100 0.000 1.056 24 T CA 2.374 64.514 62.100 0.066 0.000 1.141 24 T CB -0.815 68.084 68.868 0.051 0.000 0.840 24 T HN 2.520 nan 8.240 nan 0.000 0.493 25 G N -0.325 108.543 108.800 0.113 0.000 2.733 25 G HA2 0.037 3.997 3.960 -0.000 0.000 0.686 25 G HA3 0.037 3.997 3.960 -0.000 0.000 0.686 25 G C -0.421 174.532 174.900 0.087 0.000 1.373 25 G CA -0.414 44.732 45.100 0.077 0.000 0.838 25 G HN 0.520 nan 8.290 nan 0.000 0.588 26 T N 0.568 115.117 114.554 -0.009 0.000 2.868 26 T HA 0.611 4.961 4.350 -0.000 0.000 0.306 26 T C -0.260 174.410 174.700 -0.050 0.000 1.224 26 T CA -0.640 61.402 62.100 -0.096 0.000 1.012 26 T CB 1.285 69.981 68.868 -0.287 0.000 1.221 26 T HN 0.710 nan 8.240 nan 0.000 0.499 27 L N 2.438 123.641 121.223 -0.034 0.000 2.295 27 L HA 0.747 5.086 4.340 -0.000 0.000 0.285 27 L C -0.050 176.827 176.870 0.012 0.000 1.035 27 L CA -0.450 54.386 54.840 -0.007 0.000 0.806 27 L CB 1.705 43.764 42.059 0.001 0.000 1.214 27 L HN 0.542 nan 8.230 nan 0.000 0.426 28 S N 4.190 119.904 115.700 0.023 0.000 2.546 28 S HA 0.771 5.240 4.470 -0.000 0.000 0.274 28 S C -0.789 173.855 174.600 0.074 0.000 1.121 28 S CA -0.644 57.593 58.200 0.061 0.000 0.887 28 S CB 1.540 64.770 63.200 0.051 0.000 1.094 28 S HN 0.503 nan 8.310 nan 0.000 0.474 29 I N 0.334 120.968 120.570 0.106 0.000 3.002 29 I HA 0.808 4.978 4.170 -0.000 0.000 0.310 29 I C -1.632 174.623 176.117 0.230 0.000 1.087 29 I CA -1.076 60.302 61.300 0.130 0.000 1.017 29 I CB 1.871 39.921 38.000 0.083 0.000 1.226 29 I HN 0.570 nan 8.210 nan 0.000 0.443 30 F N 2.301 122.275 119.950 0.041 0.000 2.507 30 F HA 0.753 5.279 4.527 -0.001 0.000 0.325 30 F C 0.350 176.174 175.800 0.040 0.000 1.116 30 F CA -0.386 57.635 58.000 0.036 0.000 0.930 30 F CB 1.560 40.573 39.000 0.021 0.000 1.146 30 F HN 0.938 nan 8.300 nan 0.000 0.447 31 G N 5.259 113.649 108.800 -0.683 0.000 3.316 31 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.445 31 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.445 31 G C -1.358 173.459 174.900 -0.139 0.000 1.002 31 G CA -0.092 44.696 45.100 -0.519 0.000 0.818 31 G HN 1.199 nan 8.290 nan 0.000 0.404 32 H N 2.041 120.986 119.070 -0.208 0.000 2.954 32 H HA 0.628 5.184 4.556 -0.000 0.000 0.361 32 H C -0.891 174.415 175.328 -0.038 0.000 1.122 32 H CA -0.496 55.523 56.048 -0.048 0.000 1.217 32 H CB 2.240 32.072 29.762 0.116 0.000 1.776 32 H HN 0.678 nan 8.280 nan 0.000 0.533 33 Q N 4.534 124.036 119.800 -0.498 0.000 2.377 33 Q HA 0.561 4.900 4.340 -0.000 0.000 0.271 33 Q C -1.406 174.449 176.000 -0.241 0.000 1.077 33 Q CA -0.974 54.670 55.803 -0.264 0.000 0.820 33 Q CB 2.135 30.726 28.738 -0.245 0.000 1.347 33 Q HN 0.640 nan 8.270 nan 0.000 0.444 34 M N 2.849 122.446 119.600 -0.004 0.000 2.224 34 M HA 0.414 4.894 4.480 -0.000 0.000 0.281 34 M C -1.060 175.107 176.300 -0.222 0.000 1.025 34 M CA -0.527 54.709 55.300 -0.107 0.000 0.954 34 M CB 2.518 35.119 32.600 0.000 0.000 1.639 34 M HN 0.476 nan 8.290 nan 0.000 0.461 35 R N 2.383 122.676 120.500 -0.345 0.000 2.221 35 R HA 0.565 4.905 4.340 -0.000 0.000 0.327 35 R C -1.789 174.268 176.300 -0.405 0.000 1.033 35 R CA -0.046 55.889 56.100 -0.276 0.000 0.887 35 R CB 0.675 30.863 30.300 -0.186 0.000 1.057 35 R HN 0.507 nan 8.270 nan 0.000 0.455 36 F N 3.589 123.568 119.950 0.048 0.000 2.382 36 F HA 0.259 4.785 4.527 -0.000 0.000 0.361 36 F C 0.426 176.277 175.800 0.084 0.000 1.109 36 F CA -0.983 57.072 58.000 0.092 0.000 1.031 36 F CB 1.149 40.253 39.000 0.173 0.000 1.234 36 F HN 0.422 nan 8.300 nan 0.000 0.445 37 N N 3.545 122.357 118.700 0.186 0.000 2.416 37 N HA -0.002 4.738 4.740 -0.000 0.000 0.271 37 N C 0.733 176.341 175.510 0.162 0.000 1.245 37 N CA 0.112 53.249 53.050 0.144 0.000 0.940 37 N CB 0.682 39.225 38.487 0.093 0.000 1.175 37 N HN 0.555 nan 8.380 nan 0.000 0.483 38 L N 3.256 124.571 121.223 0.154 0.000 2.465 38 L HA -0.016 4.324 4.340 -0.000 0.000 0.224 38 L C 2.174 179.132 176.870 0.147 0.000 1.145 38 L CA 0.900 55.825 54.840 0.140 0.000 0.834 38 L CB -0.408 41.702 42.059 0.084 0.000 0.944 38 L HN 0.545 nan 8.230 nan 0.000 0.451 39 Q N -0.360 119.512 119.800 0.120 0.000 2.124 39 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 39 Q C 1.142 177.213 176.000 0.119 0.000 0.977 39 Q CA 1.155 57.026 55.803 0.114 0.000 0.850 39 Q CB -0.245 28.546 28.738 0.088 0.000 0.901 39 Q HN 0.500 nan 8.270 nan 0.000 0.429 40 D N 0.222 120.691 120.400 0.116 0.000 2.378 40 D HA 0.145 4.785 4.640 -0.000 0.000 0.227 40 D C 0.856 177.230 176.300 0.122 0.000 1.012 40 D CA 0.924 54.989 54.000 0.108 0.000 0.905 40 D CB 0.209 41.069 40.800 0.100 0.000 0.895 40 D HN 0.296 nan 8.370 nan 0.000 0.532 41 G N -0.098 108.794 108.800 0.153 0.000 2.347 41 G HA2 -0.030 3.929 3.960 -0.000 0.000 0.341 41 G HA3 -0.030 3.929 3.960 -0.000 0.000 0.341 41 G C -1.619 173.419 174.900 0.230 0.000 1.287 41 G CA -1.135 44.069 45.100 0.174 0.000 0.984 41 G HN 0.041 nan 8.290 nan 0.000 0.526 42 F N 2.979 122.949 119.950 0.034 0.000 2.410 42 F HA 0.637 5.163 4.527 -0.000 0.000 0.349 42 F C -1.356 174.403 175.800 -0.068 0.000 1.117 42 F CA -2.331 55.661 58.000 -0.013 0.000 1.104 42 F CB 2.074 41.025 39.000 -0.082 0.000 1.122 42 F HN 0.193 nan 8.300 nan 0.000 0.483 43 P HA 0.046 nan 4.420 nan 0.000 0.228 43 P C -0.696 176.293 177.300 -0.519 0.000 1.748 43 P CA 0.040 62.850 63.100 -0.483 0.000 0.909 43 P CB 0.031 31.321 31.700 -0.684 0.000 1.882 44 L N 2.435 123.492 121.223 -0.277 0.000 2.276 44 L HA 0.191 4.531 4.340 -0.000 0.000 0.286 44 L C 0.361 177.133 176.870 -0.162 0.000 1.061 44 L CA -0.827 53.867 54.840 -0.243 0.000 0.807 44 L CB 1.213 43.166 42.059 -0.175 0.000 1.177 44 L HN -0.049 nan 8.230 nan 0.000 0.429 45 V N 2.508 122.264 119.914 -0.264 0.000 2.814 45 V HA 0.173 4.293 4.120 -0.000 0.000 0.307 45 V C 1.096 177.232 176.094 0.071 0.000 1.089 45 V CA 0.695 62.886 62.300 -0.181 0.000 1.212 45 V CB 0.179 31.756 31.823 -0.410 0.000 0.912 45 V HN 1.018 nan 8.190 nan 0.000 0.497 46 T N -0.779 113.823 114.554 0.079 0.000 2.990 46 T HA -0.020 4.330 4.350 -0.000 0.000 0.250 46 T C 1.446 176.209 174.700 0.105 0.000 1.041 46 T CA 0.647 62.799 62.100 0.087 0.000 1.010 46 T CB -0.398 68.514 68.868 0.074 0.000 1.003 46 T HN 1.027 nan 8.240 nan 0.000 0.499 47 T N 0.286 114.902 114.554 0.104 0.000 3.072 47 T HA 0.118 4.468 4.350 -0.000 0.000 0.266 47 T C 0.548 175.272 174.700 0.040 0.000 1.127 47 T CA 0.334 62.496 62.100 0.105 0.000 1.107 47 T CB -0.471 68.405 68.868 0.013 0.000 0.910 47 T HN 0.785 nan 8.240 nan 0.000 0.513 48 K N 0.167 120.565 120.400 -0.003 0.000 2.546 48 K HA 0.391 4.711 4.320 -0.000 0.000 0.264 48 K C -1.218 175.364 176.600 -0.029 0.000 0.937 48 K CA -1.060 55.215 56.287 -0.020 0.000 0.833 48 K CB 1.767 34.209 32.500 -0.095 0.000 1.378 48 K HN -0.081 nan 8.250 nan 0.000 0.432 49 R N 2.915 123.420 120.500 0.009 0.000 2.413 49 R HA 0.123 4.463 4.340 -0.000 0.000 0.333 49 R C -0.890 175.421 176.300 0.019 0.000 1.074 49 R CA -0.189 55.947 56.100 0.060 0.000 0.982 49 R CB -0.341 30.013 30.300 0.090 0.000 0.981 49 R HN 0.602 nan 8.270 nan 0.000 0.452 50 C N 4.081 123.381 119.300 -0.000 0.000 2.463 50 C HA 0.220 4.680 4.460 -0.000 0.000 0.380 50 C C -0.019 174.917 174.990 -0.090 0.000 1.264 50 C CA -0.653 58.195 59.018 -0.283 0.000 2.161 50 C CB 0.036 27.525 27.740 -0.419 0.000 2.515 50 C HN 0.790 nan 8.230 nan 0.000 0.565 51 H N 2.567 121.766 119.070 0.215 0.000 2.787 51 H HA 0.276 4.832 4.556 -0.000 0.000 0.275 51 H C 0.694 176.125 175.328 0.172 0.000 1.183 51 H CA -0.713 55.449 56.048 0.191 0.000 1.290 51 H CB 0.051 29.916 29.762 0.171 0.000 1.438 51 H HN 0.542 nan 8.280 nan 0.000 0.487 52 L N 2.530 123.838 121.223 0.141 0.000 2.129 52 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 52 L C 2.568 179.526 176.870 0.145 0.000 1.087 52 L CA 1.587 56.477 54.840 0.083 0.000 0.757 52 L CB -0.242 41.807 42.059 -0.017 0.000 0.896 52 L HN 0.606 nan 8.230 nan 0.000 0.434 53 R N -0.511 120.129 120.500 0.233 0.000 2.159 53 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 53 R C 1.923 178.282 176.300 0.099 0.000 1.131 53 R CA 1.976 58.195 56.100 0.199 0.000 0.982 53 R CB -1.241 29.123 30.300 0.106 0.000 0.868 53 R HN 0.556 nan 8.270 nan 0.000 0.453 54 S N 0.090 115.834 115.700 0.073 0.000 2.404 54 S HA 0.077 4.547 4.470 -0.000 0.000 0.223 54 S C 2.067 176.642 174.600 -0.043 0.000 1.040 54 S CA 0.699 58.891 58.200 -0.013 0.000 0.957 54 S CB -0.447 62.702 63.200 -0.086 0.000 0.826 54 S HN 0.291 nan 8.310 nan 0.000 0.491 55 I N 1.944 122.509 120.570 -0.009 0.000 2.091 55 I HA -0.180 3.990 4.170 -0.000 0.000 0.239 55 I C 2.587 178.660 176.117 -0.074 0.000 1.061 55 I CA 1.426 62.719 61.300 -0.011 0.000 1.317 55 I CB -0.405 37.634 38.000 0.065 0.000 1.031 55 I HN 0.273 nan 8.210 nan 0.000 0.401 56 I N 0.646 121.155 120.570 -0.101 0.000 2.264 56 I HA -0.330 3.840 4.170 -0.000 0.000 0.248 56 I C 2.395 178.422 176.117 -0.151 0.000 1.111 56 I CA 2.178 63.355 61.300 -0.205 0.000 1.382 56 I CB -0.763 37.100 38.000 -0.227 0.000 1.060 56 I HN 0.322 nan 8.210 nan 0.000 0.418 57 H N 0.181 119.239 119.070 -0.020 0.000 2.395 57 H HA -0.125 4.430 4.556 -0.000 0.000 0.299 57 H C 2.197 177.581 175.328 0.095 0.000 1.070 57 H CA 1.613 57.697 56.048 0.061 0.000 1.356 57 H CB 0.120 29.818 29.762 -0.106 0.000 1.401 57 H HN 0.385 nan 8.280 nan 0.000 0.524 58 E N 0.462 120.677 120.200 0.025 0.000 2.058 58 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 58 E C 1.979 178.321 176.600 -0.431 0.000 0.997 58 E CA 0.972 57.285 56.400 -0.146 0.000 0.801 58 E CB -0.046 29.526 29.700 -0.213 0.000 0.746 58 E HN 0.272 nan 8.360 nan 0.000 0.450 59 L N 0.963 121.996 121.223 -0.317 0.000 2.083 59 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 59 L C 2.131 179.007 176.870 0.009 0.000 1.083 59 L CA 1.481 56.229 54.840 -0.153 0.000 0.752 59 L CB -0.331 41.689 42.059 -0.065 0.000 0.899 59 L HN 0.218 nan 8.230 nan 0.000 0.433 60 L N -2.366 118.880 121.223 0.038 0.000 2.093 60 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 60 L C 2.385 179.256 176.870 0.001 0.000 1.085 60 L CA 1.406 56.294 54.840 0.079 0.000 0.755 60 L CB -0.958 41.179 42.059 0.130 0.000 0.904 60 L HN 0.492 nan 8.230 nan 0.000 0.435 61 W N 1.291 122.433 121.300 -0.263 0.000 2.317 61 W HA -0.268 4.392 4.660 0.000 0.000 0.318 61 W C 2.282 178.714 176.519 -0.144 0.000 1.227 61 W CA 1.484 58.629 57.345 -0.334 0.000 1.269 61 W CB -0.498 28.861 29.460 -0.169 0.000 1.155 61 W HN -0.016 nan 8.180 nan 0.000 0.484 62 F N 0.520 120.282 119.950 -0.313 0.000 2.043 62 F HA -0.243 4.284 4.527 -0.000 0.000 0.297 62 F C 2.432 178.072 175.800 -0.267 0.000 1.121 62 F CA 1.599 59.229 58.000 -0.617 0.000 1.199 62 F CB -1.731 36.752 39.000 -0.862 0.000 0.968 62 F HN -0.144 nan 8.300 nan 0.000 0.478 63 L N -0.240 121.144 121.223 0.267 0.000 2.349 63 L HA -0.206 4.133 4.340 -0.000 0.000 0.220 63 L C 1.929 178.972 176.870 0.289 0.000 1.130 63 L CA 0.879 55.964 54.840 0.410 0.000 0.791 63 L CB -0.503 41.789 42.059 0.389 0.000 0.918 63 L HN 0.246 nan 8.230 nan 0.000 0.444 64 Q N -0.459 119.390 119.800 0.081 0.000 2.360 64 Q HA 0.160 4.499 4.340 -0.000 0.000 0.202 64 Q C 1.486 177.437 176.000 -0.081 0.000 0.915 64 Q CA 0.762 56.565 55.803 -0.000 0.000 0.943 64 Q CB 0.466 29.163 28.738 -0.069 0.000 1.064 64 Q HN 0.460 nan 8.270 nan 0.000 0.511 65 G N 1.983 110.717 108.800 -0.110 0.000 2.147 65 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.244 65 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.244 65 G C -0.461 174.292 174.900 -0.245 0.000 1.005 65 G CA 0.357 45.364 45.100 -0.156 0.000 0.713 65 G HN 0.386 nan 8.290 nan 0.000 0.515 66 D N 0.053 120.233 120.400 -0.367 0.000 2.249 66 D HA 0.583 5.222 4.640 -0.000 0.000 0.246 66 D C 1.570 177.582 176.300 -0.480 0.000 1.114 66 D CA 0.440 54.251 54.000 -0.316 0.000 0.854 66 D CB 0.896 41.608 40.800 -0.147 0.000 1.132 66 D HN 0.226 nan 8.370 nan 0.000 0.461 67 T N 0.332 114.774 114.554 -0.187 0.000 3.085 67 T HA 0.180 4.529 4.350 -0.000 0.000 0.264 67 T C 0.501 175.284 174.700 0.140 0.000 1.019 67 T CA -0.666 61.369 62.100 -0.108 0.000 0.910 67 T CB -0.156 68.623 68.868 -0.150 0.000 1.059 67 T HN 0.218 nan 8.240 nan 0.000 0.542 68 N N 2.007 120.836 118.700 0.214 0.000 2.421 68 N HA 0.257 4.997 4.740 -0.000 0.000 0.285 68 N C 0.739 176.379 175.510 0.216 0.000 1.027 68 N CA -0.658 52.500 53.050 0.179 0.000 0.918 68 N CB 1.451 39.999 38.487 0.102 0.000 1.152 68 N HN 0.279 nan 8.380 nan 0.000 0.485 69 I N 1.802 122.370 120.570 -0.003 0.000 3.528 69 I HA 0.145 4.315 4.170 -0.000 0.000 0.298 69 I C 1.761 177.591 176.117 -0.478 0.000 1.281 69 I CA 0.128 61.234 61.300 -0.324 0.000 1.269 69 I CB -1.061 36.706 38.000 -0.388 0.000 1.013 69 I HN 0.429 nan 8.210 nan 0.000 0.512 70 A N 1.248 123.962 122.820 -0.177 0.000 1.873 70 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 70 A C 2.312 179.878 177.584 -0.030 0.000 1.193 70 A CA 2.121 54.112 52.037 -0.076 0.000 0.629 70 A CB -1.357 17.663 19.000 0.033 0.000 0.826 70 A HN 0.619 nan 8.150 nan 0.000 0.447 71 Y N 0.662 120.919 120.300 -0.072 0.000 2.081 71 Y HA -0.221 4.329 4.550 -0.000 0.000 0.280 71 Y C 1.967 177.765 175.900 -0.170 0.000 1.163 71 Y CA 2.107 60.175 58.100 -0.053 0.000 1.135 71 Y CB -0.431 38.077 38.460 0.079 0.000 0.970 71 Y HN 0.216 nan 8.280 nan 0.000 0.498 72 L N -0.567 120.444 121.223 -0.354 0.000 2.265 72 L HA -0.246 4.094 4.340 -0.000 0.000 0.215 72 L C 2.128 178.874 176.870 -0.206 0.000 1.117 72 L CA 1.048 55.622 54.840 -0.443 0.000 0.782 72 L CB -0.665 41.076 42.059 -0.530 0.000 0.914 72 L HN 0.358 nan 8.230 nan 0.000 0.441 73 H N -0.675 118.234 119.070 -0.268 0.000 2.355 73 H HA -0.081 4.475 4.556 -0.000 0.000 0.303 73 H C 2.106 177.290 175.328 -0.240 0.000 1.061 73 H CA 0.841 56.762 56.048 -0.211 0.000 1.368 73 H CB -0.097 29.590 29.762 -0.125 0.000 1.412 73 H HN 0.158 nan 8.280 nan 0.000 0.523 74 E N 0.802 120.934 120.200 -0.113 0.000 2.136 74 E HA -0.184 4.166 4.350 -0.000 0.000 0.202 74 E C 0.398 176.820 176.600 -0.297 0.000 1.019 74 E CA 1.558 57.851 56.400 -0.178 0.000 0.819 74 E CB -0.156 29.439 29.700 -0.175 0.000 0.739 74 E HN 0.525 nan 8.360 nan 0.000 0.458 75 N N -0.392 118.011 118.700 -0.494 0.000 2.453 75 N HA 0.202 4.942 4.740 -0.000 0.000 0.270 75 N C -0.655 174.511 175.510 -0.574 0.000 1.195 75 N CA 0.050 52.686 53.050 -0.690 0.000 0.902 75 N CB 0.407 38.112 38.487 -1.303 0.000 1.186 75 N HN 0.135 nan 8.380 nan 0.000 0.510 76 N N -0.878 117.613 118.700 -0.348 0.000 2.672 76 N HA -0.190 4.550 4.740 -0.000 0.000 0.247 76 N C -0.838 174.542 175.510 -0.217 0.000 1.137 76 N CA 0.478 53.375 53.050 -0.256 0.000 0.825 76 N CB -0.557 37.791 38.487 -0.231 0.000 1.165 76 N HN 0.060 nan 8.380 nan 0.000 0.578 77 V N 1.079 120.854 119.914 -0.232 0.000 2.439 77 V HA 0.041 4.160 4.120 -0.000 0.000 0.271 77 V C 1.677 177.743 176.094 -0.047 0.000 1.040 77 V CA 0.758 62.959 62.300 -0.165 0.000 1.002 77 V CB 1.008 32.709 31.823 -0.203 0.000 1.000 77 V HN 0.346 nan 8.190 nan 0.000 0.477 78 T N 3.061 117.584 114.554 -0.051 0.000 3.000 78 T HA -0.030 4.320 4.350 -0.000 0.000 0.233 78 T C 1.836 176.565 174.700 0.048 0.000 1.036 78 T CA 0.734 62.847 62.100 0.022 0.000 1.333 78 T CB -0.384 68.462 68.868 -0.037 0.000 1.048 78 T HN 0.396 nan 8.240 nan 0.000 0.425 79 I N 1.092 121.654 120.570 -0.015 0.000 3.261 79 I HA -0.340 3.830 4.170 -0.000 0.000 0.205 79 I C 1.544 177.708 176.117 0.079 0.000 0.732 79 I CA 1.720 63.002 61.300 -0.030 0.000 1.186 79 I CB -0.774 37.096 38.000 -0.218 0.000 0.956 79 I HN 0.599 nan 8.210 nan 0.000 0.336 80 W N 1.200 122.621 121.300 0.200 0.000 2.848 80 W HA -0.073 4.587 4.660 -0.000 0.000 0.241 80 W C 2.169 178.900 176.519 0.355 0.000 1.289 80 W CA 0.534 58.083 57.345 0.341 0.000 1.396 80 W CB -0.414 29.119 29.460 0.123 0.000 1.138 80 W HN 0.240 nan 8.180 nan 0.000 0.677 81 D N 0.554 121.172 120.400 0.364 0.000 2.117 81 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 81 D C 1.488 177.812 176.300 0.040 0.000 0.987 81 D CA 1.449 55.568 54.000 0.198 0.000 0.829 81 D CB -0.149 40.721 40.800 0.118 0.000 0.961 81 D HN 0.280 nan 8.370 nan 0.000 0.460 82 E N -0.340 119.712 120.200 -0.246 0.000 2.268 82 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 82 E C 1.738 178.065 176.600 -0.454 0.000 0.995 82 E CA 0.515 56.608 56.400 -0.513 0.000 0.836 82 E CB -0.063 29.061 29.700 -0.960 0.000 0.763 82 E HN 0.462 nan 8.360 nan 0.000 0.491 83 W N 0.313 121.714 121.300 0.169 0.000 3.197 83 W HA 0.398 5.058 4.660 -0.000 0.000 0.274 83 W C 0.419 177.044 176.519 0.176 0.000 1.297 83 W CA -0.177 57.288 57.345 0.199 0.000 1.662 83 W CB -0.103 29.551 29.460 0.323 0.000 1.106 83 W HN -0.077 nan 8.180 nan 0.000 0.663 84 A N 2.348 125.352 122.820 0.307 0.000 2.331 84 A HA 0.263 4.583 4.320 -0.000 0.000 0.283 84 A C 0.139 177.795 177.584 0.119 0.000 1.142 84 A CA -0.382 51.778 52.037 0.206 0.000 0.812 84 A CB 0.201 19.310 19.000 0.181 0.000 1.074 84 A HN 0.133 nan 8.150 nan 0.000 0.497 85 D N 1.210 121.668 120.400 0.096 0.000 2.363 85 D HA -0.035 4.605 4.640 -0.000 0.000 0.240 85 D C 0.831 177.161 176.300 0.050 0.000 1.236 85 D CA -0.078 53.959 54.000 0.062 0.000 0.927 85 D CB 0.340 41.170 40.800 0.050 0.000 1.150 85 D HN 0.669 nan 8.370 nan 0.000 0.458 86 E N -0.476 119.746 120.200 0.036 0.000 2.233 86 E HA -0.284 4.065 4.350 -0.000 0.000 0.199 86 E C 0.486 177.106 176.600 0.034 0.000 1.004 86 E CA 1.340 57.759 56.400 0.032 0.000 0.819 86 E CB -0.134 29.579 29.700 0.022 0.000 0.738 86 E HN 0.453 nan 8.360 nan 0.000 0.478 87 N N -0.609 118.111 118.700 0.033 0.000 2.421 87 N HA 0.089 4.829 4.740 -0.000 0.000 0.201 87 N C 0.595 176.127 175.510 0.037 0.000 1.198 87 N CA 0.793 53.862 53.050 0.032 0.000 0.838 87 N CB 0.714 39.217 38.487 0.026 0.000 1.011 87 N HN 0.257 nan 8.380 nan 0.000 0.463 88 G N -0.133 108.694 108.800 0.045 0.000 2.153 88 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.252 88 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.252 88 G C -0.828 174.103 174.900 0.053 0.000 0.994 88 G CA -0.054 45.070 45.100 0.040 0.000 0.698 88 G HN 0.337 nan 8.290 nan 0.000 0.521 89 D N -0.315 120.122 120.400 0.062 0.000 2.168 89 D HA 0.474 5.114 4.640 -0.000 0.000 0.246 89 D C 1.411 177.762 176.300 0.085 0.000 1.050 89 D CA -0.562 53.477 54.000 0.064 0.000 0.857 89 D CB 1.461 42.283 40.800 0.037 0.000 1.169 89 D HN 0.111 nan 8.370 nan 0.000 0.453 90 L N 1.191 122.461 121.223 0.078 0.000 2.607 90 L HA 0.230 4.569 4.340 -0.000 0.000 0.228 90 L C 1.310 178.185 176.870 0.008 0.000 1.123 90 L CA 0.014 54.902 54.840 0.079 0.000 0.890 90 L CB -0.300 41.782 42.059 0.039 0.000 1.103 90 L HN 0.637 nan 8.230 nan 0.000 0.468 91 G N 1.356 110.144 108.800 -0.020 0.000 2.725 91 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.220 91 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.220 91 G C -2.504 172.324 174.900 -0.119 0.000 1.357 91 G CA -0.590 44.473 45.100 -0.061 0.000 0.866 91 G HN 0.040 nan 8.290 nan 0.000 0.548 92 P HA 0.294 nan 4.420 nan 0.000 0.231 92 P C 1.018 178.164 177.300 -0.257 0.000 1.756 92 P CA 0.623 63.609 63.100 -0.189 0.000 0.990 92 P CB -0.527 31.064 31.700 -0.181 0.000 1.973 93 V N -1.447 118.289 119.914 -0.297 0.000 3.698 93 V HA 0.068 4.188 4.120 -0.000 0.000 0.280 93 V C 1.585 177.392 176.094 -0.479 0.000 0.995 93 V CA -0.259 61.780 62.300 -0.436 0.000 1.000 93 V CB -0.948 30.611 31.823 -0.441 0.000 1.248 93 V HN 0.071 nan 8.190 nan 0.000 0.429 94 Y N 1.530 121.547 120.300 -0.472 0.000 2.024 94 Y HA -0.280 4.269 4.550 -0.000 0.000 0.257 94 Y C 2.754 178.136 175.900 -0.862 0.000 1.233 94 Y CA 2.962 60.616 58.100 -0.744 0.000 1.087 94 Y CB -1.700 35.954 38.460 -1.344 0.000 0.905 94 Y HN 0.775 nan 8.280 nan 0.000 0.503 95 G N -1.060 107.340 108.800 -0.667 0.000 2.442 95 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.219 95 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.219 95 G C 1.640 176.403 174.900 -0.229 0.000 1.141 95 G CA 1.346 46.150 45.100 -0.493 0.000 0.763 95 G HN 0.279 nan 8.290 nan 0.000 0.554 96 K N 0.326 120.584 120.400 -0.236 0.000 2.097 96 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 96 K C 2.549 179.145 176.600 -0.006 0.000 1.050 96 K CA 1.133 57.342 56.287 -0.130 0.000 0.938 96 K CB -0.204 32.198 32.500 -0.164 0.000 0.718 96 K HN 0.224 nan 8.250 nan 0.000 0.442 97 Q N -1.083 118.738 119.800 0.035 0.000 2.187 97 Q HA -0.072 4.268 4.340 -0.000 0.000 0.199 97 Q C 1.921 178.181 176.000 0.433 0.000 0.957 97 Q CA 0.975 56.921 55.803 0.238 0.000 0.857 97 Q CB -0.359 28.517 28.738 0.231 0.000 0.929 97 Q HN 0.375 nan 8.270 nan 0.000 0.453 98 W N 1.463 122.836 121.300 0.121 0.000 2.358 98 W HA -0.076 4.584 4.660 -0.000 0.000 0.303 98 W C 1.969 178.561 176.519 0.121 0.000 1.208 98 W CA 0.735 58.165 57.345 0.141 0.000 1.274 98 W CB -0.206 29.354 29.460 0.166 0.000 1.138 98 W HN 0.126 nan 8.180 nan 0.000 0.515 99 R N -1.156 119.529 120.500 0.308 0.000 2.282 99 R HA 0.350 4.690 4.340 -0.000 0.000 0.195 99 R C 0.515 176.877 176.300 0.104 0.000 0.909 99 R CA 0.874 57.073 56.100 0.165 0.000 1.039 99 R CB -0.138 30.207 30.300 0.075 0.000 1.015 99 R HN 0.011 nan 8.270 nan 0.000 0.513 100 A N 0.227 123.128 122.820 0.135 0.000 3.368 100 A HA 0.104 4.424 4.320 -0.000 0.000 0.211 100 A C -1.073 176.694 177.584 0.305 0.000 1.004 100 A CA -0.667 51.455 52.037 0.141 0.000 1.059 100 A CB -0.215 18.719 19.000 -0.110 0.000 1.298 100 A HN 0.307 nan 8.150 nan 0.000 0.613 101 W N 3.686 125.055 121.300 0.115 0.000 2.505 101 W HA 0.220 4.880 4.660 -0.001 0.000 0.332 101 W C -2.843 173.733 176.519 0.096 0.000 1.434 101 W CA -1.012 56.384 57.345 0.084 0.000 1.320 101 W CB 0.631 30.115 29.460 0.041 0.000 1.363 101 W HN 0.326 nan 8.180 nan 0.000 0.565 102 P HA 0.069 nan 4.420 nan 0.000 0.286 102 P C 0.147 177.439 177.300 -0.014 0.000 1.269 102 P CA 0.090 63.167 63.100 -0.039 0.000 0.787 102 P CB 1.342 33.013 31.700 -0.047 0.000 0.920 103 T N 1.204 115.727 114.554 -0.052 0.000 2.754 103 T HA 0.256 4.606 4.350 -0.000 0.000 0.286 103 T C -1.494 173.189 174.700 -0.028 0.000 0.997 103 T CA -1.277 60.833 62.100 0.015 0.000 0.982 103 T CB -0.647 68.217 68.868 -0.007 0.000 1.027 103 T HN 0.177 nan 8.240 nan 0.000 0.529 104 P HA 0.011 nan 4.420 nan 0.000 0.220 104 P C 0.725 178.009 177.300 -0.027 0.000 1.148 104 P CA 0.790 63.880 63.100 -0.017 0.000 0.803 104 P CB -0.015 31.686 31.700 0.001 0.000 0.782 105 D N -1.675 118.709 120.400 -0.027 0.000 2.538 105 D HA 0.127 4.766 4.640 -0.000 0.000 0.234 105 D C 1.246 177.516 176.300 -0.049 0.000 1.191 105 D CA 0.417 54.399 54.000 -0.030 0.000 0.828 105 D CB -0.254 40.535 40.800 -0.018 0.000 0.981 105 D HN 0.182 nan 8.370 nan 0.000 0.490 106 G N 1.996 110.749 108.800 -0.079 0.000 2.550 106 G HA2 -0.366 3.593 3.960 -0.000 0.000 0.233 106 G HA3 -0.366 3.593 3.960 -0.000 0.000 0.233 106 G C 0.623 175.397 174.900 -0.210 0.000 1.170 106 G CA 0.071 45.107 45.100 -0.106 0.000 0.693 106 G HN 0.497 nan 8.290 nan 0.000 0.512 107 R N 1.078 121.482 120.500 -0.159 0.000 2.861 107 R HA 0.493 4.832 4.340 -0.000 0.000 0.268 107 R C 0.066 176.156 176.300 -0.351 0.000 1.027 107 R CA 0.265 56.271 56.100 -0.157 0.000 1.163 107 R CB 0.192 30.463 30.300 -0.047 0.000 1.060 107 R HN 0.547 nan 8.270 nan 0.000 0.483 108 H N 0.118 119.215 119.070 0.046 0.000 2.710 108 H HA 0.474 5.030 4.556 0.000 0.000 0.361 108 H C -0.244 175.128 175.328 0.072 0.000 1.175 108 H CA -0.784 55.308 56.048 0.072 0.000 1.206 108 H CB 1.853 31.646 29.762 0.051 0.000 1.750 108 H HN 0.340 nan 8.280 nan 0.000 0.553 109 I N 1.481 122.192 120.570 0.235 0.000 2.439 109 I HA 0.039 4.209 4.170 -0.000 0.000 0.285 109 I C -0.285 175.908 176.117 0.127 0.000 1.021 109 I CA -0.712 60.663 61.300 0.124 0.000 1.091 109 I CB 1.826 39.842 38.000 0.027 0.000 1.242 109 I HN 0.362 nan 8.210 nan 0.000 0.439 110 D N 5.997 126.450 120.400 0.087 0.000 2.422 110 D HA 0.117 4.756 4.640 -0.000 0.000 0.227 110 D C 0.915 177.260 176.300 0.075 0.000 1.190 110 D CA 0.145 54.200 54.000 0.090 0.000 0.905 110 D CB 0.946 41.784 40.800 0.063 0.000 1.034 110 D HN 0.510 nan 8.370 nan 0.000 0.507 111 Q N 2.610 122.454 119.800 0.074 0.000 2.224 111 Q HA -0.090 4.249 4.340 -0.000 0.000 0.203 111 Q C 1.546 177.559 176.000 0.023 0.000 0.970 111 Q CA 0.623 56.425 55.803 -0.002 0.000 0.865 111 Q CB 0.565 29.265 28.738 -0.062 0.000 0.922 111 Q HN 0.592 nan 8.270 nan 0.000 0.445 112 I N 0.312 120.960 120.570 0.130 0.000 2.277 112 I HA -0.164 4.005 4.170 -0.000 0.000 0.243 112 I C 2.118 178.337 176.117 0.171 0.000 1.094 112 I CA 1.312 62.709 61.300 0.162 0.000 1.393 112 I CB -1.319 36.884 38.000 0.338 0.000 1.078 112 I HN 0.163 nan 8.210 nan 0.000 0.417 113 T N 0.830 115.539 114.554 0.258 0.000 2.665 113 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 113 T C 1.920 176.666 174.700 0.077 0.000 1.035 113 T CA 2.231 64.449 62.100 0.197 0.000 1.151 113 T CB -0.540 68.433 68.868 0.174 0.000 0.862 113 T HN 0.322 nan 8.240 nan 0.000 0.438 114 T N 1.756 116.336 114.554 0.043 0.000 2.635 114 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 114 T C 2.138 176.825 174.700 -0.022 0.000 1.040 114 T CA 1.250 63.349 62.100 -0.003 0.000 1.156 114 T CB -0.662 68.184 68.868 -0.037 0.000 0.863 114 T HN 0.144 nan 8.240 nan 0.000 0.430 115 V N 1.333 121.229 119.914 -0.030 0.000 2.427 115 V HA -0.075 4.045 4.120 -0.000 0.000 0.248 115 V C 2.479 178.515 176.094 -0.097 0.000 1.051 115 V CA 1.039 63.304 62.300 -0.057 0.000 1.048 115 V CB -0.510 31.288 31.823 -0.041 0.000 0.666 115 V HN 0.361 nan 8.190 nan 0.000 0.456 116 L N 0.144 121.317 121.223 -0.083 0.000 2.017 116 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 116 L C 2.174 179.010 176.870 -0.057 0.000 1.073 116 L CA 2.141 56.925 54.840 -0.093 0.000 0.745 116 L CB -1.899 40.120 42.059 -0.066 0.000 0.894 116 L HN 0.444 nan 8.230 nan 0.000 0.432 117 N N -0.726 117.959 118.700 -0.025 0.000 2.104 117 N HA -0.230 4.510 4.740 -0.000 0.000 0.190 117 N C 1.774 177.267 175.510 -0.030 0.000 1.024 117 N CA 1.204 54.243 53.050 -0.018 0.000 0.853 117 N CB -0.051 38.435 38.487 -0.002 0.000 1.008 117 N HN 0.438 nan 8.380 nan 0.000 0.424 118 Q N 0.358 120.136 119.800 -0.036 0.000 2.096 118 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 118 Q C 2.035 178.008 176.000 -0.046 0.000 0.982 118 Q CA 0.974 56.755 55.803 -0.037 0.000 0.850 118 Q CB -0.144 28.575 28.738 -0.033 0.000 0.901 118 Q HN 0.466 nan 8.270 nan 0.000 0.422 119 L N 0.372 121.554 121.223 -0.069 0.000 2.141 119 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 119 L C 2.282 179.116 176.870 -0.061 0.000 1.094 119 L CA 0.870 55.663 54.840 -0.080 0.000 0.763 119 L CB -0.254 41.723 42.059 -0.137 0.000 0.908 119 L HN 0.097 nan 8.230 nan 0.000 0.437 120 K N 0.054 120.423 120.400 -0.052 0.000 2.365 120 K HA 0.004 4.324 4.320 -0.000 0.000 0.197 120 K C 0.976 177.560 176.600 -0.028 0.000 1.042 120 K CA 0.764 57.030 56.287 -0.036 0.000 0.987 120 K CB 0.166 32.648 32.500 -0.029 0.000 0.779 120 K HN 0.434 nan 8.250 nan 0.000 0.484 121 N N -0.417 118.266 118.700 -0.028 0.000 2.474 121 N HA -0.054 4.685 4.740 -0.000 0.000 0.224 121 N C -0.371 175.124 175.510 -0.025 0.000 1.092 121 N CA 0.063 53.099 53.050 -0.023 0.000 0.844 121 N CB 0.707 39.183 38.487 -0.018 0.000 1.381 121 N HN -0.076 nan 8.380 nan 0.000 0.458 122 D N 0.621 121.003 120.400 -0.029 0.000 2.552 122 D HA 0.202 4.842 4.640 -0.000 0.000 0.285 122 D C -2.074 174.203 176.300 -0.038 0.000 1.206 122 D CA -2.094 51.888 54.000 -0.031 0.000 0.826 122 D CB 1.115 41.900 40.800 -0.025 0.000 1.179 122 D HN -0.020 nan 8.370 nan 0.000 0.508 123 P HA -0.021 nan 4.420 nan 0.000 0.229 123 P C 0.277 177.523 177.300 -0.089 0.000 1.160 123 P CA 0.577 63.638 63.100 -0.064 0.000 0.777 123 P CB 0.560 32.221 31.700 -0.066 0.000 0.814 124 D N -0.379 119.974 120.400 -0.078 0.000 2.355 124 D HA -0.007 4.633 4.640 -0.000 0.000 0.218 124 D C 0.708 176.973 176.300 -0.058 0.000 1.004 124 D CA 0.398 54.343 54.000 -0.091 0.000 0.880 124 D CB -0.305 40.457 40.800 -0.064 0.000 0.911 124 D HN 0.074 nan 8.370 nan 0.000 0.528 125 S N 0.443 116.122 115.700 -0.035 0.000 2.575 125 S HA -0.021 4.449 4.470 -0.000 0.000 0.295 125 S C 1.104 175.717 174.600 0.022 0.000 1.267 125 S CA -0.060 58.135 58.200 -0.008 0.000 1.074 125 S CB 0.394 63.589 63.200 -0.009 0.000 0.829 125 S HN 0.131 nan 8.310 nan 0.000 0.497 126 R N 3.128 123.649 120.500 0.035 0.000 2.480 126 R HA 0.210 4.550 4.340 -0.000 0.000 0.277 126 R C 0.730 177.061 176.300 0.052 0.000 1.008 126 R CA 0.079 56.220 56.100 0.069 0.000 1.090 126 R CB 0.253 30.593 30.300 0.066 0.000 1.234 126 R HN 0.479 nan 8.270 nan 0.000 0.549 127 R N 0.347 120.864 120.500 0.028 0.000 2.596 127 R HA 0.275 4.615 4.340 -0.000 0.000 0.369 127 R C -0.130 176.163 176.300 -0.012 0.000 1.042 127 R CA -0.141 55.960 56.100 0.001 0.000 1.120 127 R CB 0.659 30.947 30.300 -0.020 0.000 1.353 127 R HN 0.085 nan 8.270 nan 0.000 0.564 128 I N 2.306 122.894 120.570 0.031 0.000 2.270 128 I HA 0.149 4.319 4.170 -0.000 0.000 0.294 128 I C -0.140 176.002 176.117 0.042 0.000 1.164 128 I CA 0.429 61.761 61.300 0.054 0.000 1.680 128 I CB -0.223 37.857 38.000 0.132 0.000 1.494 128 I HN 0.028 nan 8.210 nan 0.000 0.767 129 I N 4.355 124.861 120.570 -0.107 0.000 2.603 129 I HA 0.508 4.678 4.170 -0.000 0.000 0.300 129 I C -0.486 175.350 176.117 -0.468 0.000 1.017 129 I CA -1.041 60.076 61.300 -0.305 0.000 1.098 129 I CB 2.661 40.444 38.000 -0.362 0.000 1.279 129 I HN 0.084 nan 8.210 nan 0.000 0.437 130 V N 3.598 123.036 119.914 -0.794 0.000 2.577 130 V HA 0.602 4.722 4.120 -0.000 0.000 0.303 130 V C -0.975 174.605 176.094 -0.858 0.000 1.042 130 V CA -0.046 61.761 62.300 -0.822 0.000 0.872 130 V CB 1.951 33.242 31.823 -0.887 0.000 0.998 130 V HN 0.752 nan 8.190 nan 0.000 0.423 131 S N 4.250 119.652 115.700 -0.496 0.000 2.472 131 S HA 0.814 5.284 4.470 -0.000 0.000 0.303 131 S C 0.797 175.584 174.600 0.312 0.000 1.099 131 S CA 0.101 58.203 58.200 -0.164 0.000 1.077 131 S CB 1.828 64.936 63.200 -0.153 0.000 1.031 131 S HN 1.600 nan 8.310 nan 0.000 0.487 132 A N 4.256 127.349 122.820 0.455 0.000 2.252 132 A HA 0.227 4.546 4.320 -0.000 0.000 0.213 132 A C 0.725 178.510 177.584 0.336 0.000 1.188 132 A CA -0.387 51.921 52.037 0.453 0.000 0.863 132 A CB -0.062 19.245 19.000 0.511 0.000 0.893 132 A HN 0.876 nan 8.150 nan 0.000 0.495 133 W N 2.600 124.074 121.300 0.289 0.000 1.564 133 W HA 0.121 4.780 4.660 -0.001 0.000 0.480 133 W C -0.195 176.429 176.519 0.175 0.000 0.699 133 W CA -0.197 57.276 57.345 0.213 0.000 1.985 133 W CB -0.476 29.152 29.460 0.279 0.000 1.738 133 W HN 0.376 nan 8.180 nan 0.000 0.218 134 N N 2.922 121.409 118.700 -0.354 0.000 2.719 134 N HA 0.037 4.777 4.740 -0.000 0.000 0.243 134 N C 1.116 176.304 175.510 -0.537 0.000 1.104 134 N CA -0.323 52.340 53.050 -0.645 0.000 0.981 134 N CB 0.697 38.565 38.487 -1.031 0.000 1.290 134 N HN 0.034 nan 8.380 nan 0.000 0.513 135 V N 2.953 122.664 119.914 -0.338 0.000 2.278 135 V HA -0.257 3.863 4.120 -0.000 0.000 0.251 135 V C 2.337 178.305 176.094 -0.209 0.000 1.062 135 V CA 2.306 64.462 62.300 -0.241 0.000 1.038 135 V CB -0.705 31.123 31.823 0.008 0.000 0.646 135 V HN 0.784 nan 8.190 nan 0.000 0.447 136 G N -1.561 107.123 108.800 -0.194 0.000 2.625 136 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.214 136 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.214 136 G C 1.167 175.941 174.900 -0.211 0.000 1.132 136 G CA 0.560 45.559 45.100 -0.168 0.000 0.782 136 G HN 0.610 nan 8.290 nan 0.000 0.538 137 E N -0.853 119.171 120.200 -0.294 0.000 2.676 137 E HA 0.239 4.589 4.350 -0.000 0.000 0.222 137 E C 1.822 178.249 176.600 -0.287 0.000 0.968 137 E CA -0.289 55.943 56.400 -0.281 0.000 1.090 137 E CB 0.374 29.874 29.700 -0.333 0.000 1.066 137 E HN 0.295 nan 8.360 nan 0.000 0.496 138 L N 0.706 121.736 121.223 -0.321 0.000 2.131 138 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 138 L C 2.027 178.778 176.870 -0.198 0.000 1.092 138 L CA 1.390 56.030 54.840 -0.334 0.000 0.759 138 L CB -0.155 41.663 42.059 -0.401 0.000 0.903 138 L HN 0.126 nan 8.230 nan 0.000 0.435 139 D N -0.166 120.147 120.400 -0.145 0.000 2.312 139 D HA -0.149 4.491 4.640 -0.000 0.000 0.211 139 D C 1.811 178.069 176.300 -0.071 0.000 0.964 139 D CA 0.795 54.745 54.000 -0.084 0.000 0.877 139 D CB 0.290 41.050 40.800 -0.067 0.000 0.924 139 D HN -0.065 nan 8.370 nan 0.000 0.515 140 K N -0.703 119.638 120.400 -0.099 0.000 2.374 140 K HA 0.278 4.598 4.320 -0.000 0.000 0.196 140 K C -0.081 176.471 176.600 -0.080 0.000 1.023 140 K CA 0.107 56.345 56.287 -0.081 0.000 1.103 140 K CB 0.259 32.701 32.500 -0.096 0.000 0.848 140 K HN 0.234 nan 8.250 nan 0.000 0.528 141 M N -0.291 119.249 119.600 -0.100 0.000 2.209 141 M HA 0.260 4.739 4.480 -0.000 0.000 0.355 141 M C 1.097 177.390 176.300 -0.011 0.000 1.171 141 M CA -0.431 54.813 55.300 -0.094 0.000 1.069 141 M CB 1.747 34.243 32.600 -0.173 0.000 1.622 141 M HN 0.002 nan 8.290 nan 0.000 0.459 142 A N 3.381 126.234 122.820 0.054 0.000 2.024 142 A HA 0.000 4.320 4.320 -0.000 0.000 0.220 142 A C 0.532 178.240 177.584 0.208 0.000 1.164 142 A CA 1.449 53.589 52.037 0.171 0.000 0.643 142 A CB -0.011 19.161 19.000 0.287 0.000 0.806 142 A HN 0.640 nan 8.150 nan 0.000 0.451 143 L N -2.011 119.279 121.223 0.112 0.000 2.562 143 L HA 0.647 4.987 4.340 -0.000 0.000 0.266 143 L C -0.150 176.729 176.870 0.016 0.000 0.949 143 L CA -0.305 54.578 54.840 0.071 0.000 0.879 143 L CB 0.976 43.002 42.059 -0.054 0.000 1.278 143 L HN 0.255 nan 8.230 nan 0.000 0.404 144 A N 5.619 128.456 122.820 0.028 0.000 2.531 144 A HA 0.520 4.840 4.320 -0.000 0.000 0.236 144 A C -2.216 175.419 177.584 0.086 0.000 1.062 144 A CA -0.659 51.372 52.037 -0.010 0.000 0.760 144 A CB -0.789 18.265 19.000 0.091 0.000 0.995 144 A HN 0.657 nan 8.150 nan 0.000 0.501 145 P HA 0.057 nan 4.420 nan 0.000 0.258 145 P C 0.340 177.891 177.300 0.419 0.000 1.187 145 P CA -0.130 63.018 63.100 0.080 0.000 0.767 145 P CB 0.211 31.916 31.700 0.009 0.000 0.770 146 C N 2.134 121.700 119.300 0.443 0.000 2.489 146 C HA -0.095 4.365 4.460 -0.000 0.000 0.279 146 C C 1.318 176.569 174.990 0.434 0.000 1.266 146 C CA 0.661 59.934 59.018 0.424 0.000 1.707 146 C CB -1.871 26.142 27.740 0.455 0.000 2.059 146 C HN 0.668 nan 8.230 nan 0.000 0.481 147 H N -0.388 118.990 119.070 0.512 0.000 2.914 147 H HA 0.608 5.164 4.556 -0.000 0.000 0.264 147 H C 0.617 176.309 175.328 0.606 0.000 1.433 147 H CA 0.187 56.483 56.048 0.413 0.000 1.342 147 H CB 0.222 30.197 29.762 0.354 0.000 1.582 147 H HN 0.248 nan 8.280 nan 0.000 0.525 148 A N 3.209 126.359 122.820 0.550 0.000 1.984 148 A HA 0.130 4.450 4.320 -0.000 0.000 0.214 148 A C 0.017 178.004 177.584 0.672 0.000 1.173 148 A CA 0.391 52.805 52.037 0.628 0.000 0.673 148 A CB 0.108 19.433 19.000 0.541 0.000 0.830 148 A HN 0.588 nan 8.150 nan 0.000 0.453 149 F N 0.217 120.414 119.950 0.412 0.000 2.588 149 F HA 0.540 5.067 4.527 -0.000 0.000 0.318 149 F C -1.701 174.259 175.800 0.266 0.000 1.155 149 F CA -2.249 55.906 58.000 0.258 0.000 0.967 149 F CB 1.394 40.484 39.000 0.149 0.000 1.236 149 F HN 0.153 nan 8.300 nan 0.000 0.455 150 F N 2.908 122.881 119.950 0.038 0.000 2.588 150 F HA 0.687 5.214 4.527 0.000 0.000 0.310 150 F C -1.347 174.348 175.800 -0.175 0.000 1.082 150 F CA -1.077 56.892 58.000 -0.052 0.000 0.929 150 F CB 1.704 40.607 39.000 -0.161 0.000 1.254 150 F HN 0.530 nan 8.300 nan 0.000 0.455 151 Q N 2.292 122.082 119.800 -0.016 0.000 2.330 151 Q HA 0.532 4.872 4.340 -0.000 0.000 0.269 151 Q C -1.939 174.004 176.000 -0.095 0.000 1.022 151 Q CA -0.668 55.103 55.803 -0.052 0.000 0.796 151 Q CB 1.658 30.436 28.738 0.066 0.000 1.271 151 Q HN 0.709 nan 8.270 nan 0.000 0.450 152 F N 2.361 122.399 119.950 0.146 0.000 2.378 152 F HA 0.453 4.980 4.527 -0.001 0.000 0.325 152 F C -0.468 175.454 175.800 0.204 0.000 1.097 152 F CA -0.280 57.823 58.000 0.170 0.000 1.079 152 F CB 0.916 39.990 39.000 0.123 0.000 1.240 152 F HN 0.490 nan 8.300 nan 0.000 0.519 153 Y N 0.718 121.174 120.300 0.260 0.000 2.479 153 Y HA 0.638 5.188 4.550 -0.000 0.000 0.338 153 Y C -1.833 174.137 175.900 0.117 0.000 1.055 153 Y CA -1.089 57.094 58.100 0.139 0.000 1.023 153 Y CB 1.551 40.066 38.460 0.091 0.000 1.287 153 Y HN 0.310 nan 8.280 nan 0.000 0.447 154 V N 6.638 126.338 119.914 -0.356 0.000 2.409 154 V HA 0.841 4.961 4.120 -0.000 0.000 0.291 154 V C 0.038 175.844 176.094 -0.479 0.000 1.020 154 V CA 0.297 62.442 62.300 -0.259 0.000 0.848 154 V CB 0.542 32.278 31.823 -0.145 0.000 0.990 154 V HN 1.013 nan 8.190 nan 0.000 0.430 155 A N 3.343 126.024 122.820 -0.231 0.000 3.132 155 A HA 0.470 4.790 4.320 -0.000 0.000 0.202 155 A C 0.203 177.765 177.584 -0.036 0.000 1.689 155 A CA -0.233 51.725 52.037 -0.132 0.000 1.770 155 A CB 0.088 19.159 19.000 0.119 0.000 1.510 155 A HN 0.615 nan 8.150 nan 0.000 0.470 156 D N 1.099 121.510 120.400 0.019 0.000 2.545 156 D HA 0.375 5.015 4.640 -0.000 0.000 0.227 156 D C 1.009 177.318 176.300 0.014 0.000 1.150 156 D CA 1.308 55.316 54.000 0.014 0.000 1.046 156 D CB -0.393 40.423 40.800 0.027 0.000 1.098 156 D HN 0.972 nan 8.370 nan 0.000 0.502 157 G N 2.010 110.809 108.800 -0.001 0.000 2.196 157 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.268 157 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.268 157 G C 0.421 175.331 174.900 0.017 0.000 0.975 157 G CA 0.339 45.441 45.100 0.003 0.000 0.648 157 G HN 0.426 nan 8.290 nan 0.000 0.538 158 K N -0.507 119.912 120.400 0.031 0.000 2.182 158 K HA 0.652 4.972 4.320 -0.000 0.000 0.262 158 K C -0.473 176.175 176.600 0.080 0.000 0.957 158 K CA -1.039 55.282 56.287 0.057 0.000 0.842 158 K CB 2.111 34.659 32.500 0.080 0.000 1.099 158 K HN 0.091 nan 8.250 nan 0.000 0.438 159 L N 2.212 123.490 121.223 0.092 0.000 2.260 159 L HA 0.283 4.622 4.340 -0.000 0.000 0.289 159 L C -0.855 176.147 176.870 0.221 0.000 1.057 159 L CA 0.444 55.372 54.840 0.146 0.000 0.811 159 L CB 0.995 43.116 42.059 0.104 0.000 1.184 159 L HN 0.499 nan 8.230 nan 0.000 0.429 160 S N 3.663 119.546 115.700 0.304 0.000 2.593 160 S HA 0.657 5.127 4.470 -0.000 0.000 0.297 160 S C -1.121 173.666 174.600 0.313 0.000 1.112 160 S CA -0.599 57.773 58.200 0.286 0.000 1.043 160 S CB 1.569 64.914 63.200 0.241 0.000 1.054 160 S HN 0.801 nan 8.310 nan 0.000 0.516 161 C N 2.309 121.734 119.300 0.208 0.000 2.609 161 C HA 0.694 5.154 4.460 -0.000 0.000 0.313 161 C C -1.024 173.936 174.990 -0.052 0.000 1.175 161 C CA -0.320 58.731 59.018 0.055 0.000 1.434 161 C CB 0.981 28.762 27.740 0.068 0.000 2.005 161 C HN 0.965 nan 8.230 nan 0.000 0.471 162 Q N 4.637 124.370 119.800 -0.113 0.000 2.337 162 Q HA 0.626 4.966 4.340 -0.000 0.000 0.270 162 Q C -1.786 174.163 176.000 -0.086 0.000 1.043 162 Q CA -0.552 55.147 55.803 -0.174 0.000 0.794 162 Q CB 1.709 30.362 28.738 -0.142 0.000 1.281 162 Q HN 0.880 nan 8.270 nan 0.000 0.446 163 L N 4.333 125.452 121.223 -0.173 0.000 2.317 163 L HA 0.450 4.789 4.340 -0.000 0.000 0.281 163 L C -1.494 175.294 176.870 -0.136 0.000 1.024 163 L CA -0.830 53.939 54.840 -0.119 0.000 0.810 163 L CB 1.109 43.040 42.059 -0.212 0.000 1.240 163 L HN 0.794 nan 8.230 nan 0.000 0.427 164 Y N 4.139 124.380 120.300 -0.099 0.000 2.402 164 Y HA 0.255 4.805 4.550 0.000 0.000 0.332 164 Y C -0.173 175.674 175.900 -0.088 0.000 0.960 164 Y CA -0.322 57.668 58.100 -0.182 0.000 1.228 164 Y CB 1.045 39.408 38.460 -0.162 0.000 1.120 164 Y HN 0.521 nan 8.280 nan 0.000 0.491 165 Q N 6.664 126.043 119.800 -0.702 0.000 2.425 165 Q HA 0.250 4.589 4.340 -0.000 0.000 0.254 165 Q C 0.781 176.443 176.000 -0.562 0.000 1.032 165 Q CA -0.624 54.967 55.803 -0.353 0.000 0.798 165 Q CB 0.774 29.452 28.738 -0.099 0.000 1.210 165 Q HN 0.960 nan 8.270 nan 0.000 0.491 166 R N 1.135 121.446 120.500 -0.314 0.000 2.091 166 R HA -0.015 4.325 4.340 -0.000 0.000 0.238 166 R C 0.586 176.901 176.300 0.024 0.000 1.136 166 R CA 1.003 57.013 56.100 -0.151 0.000 0.959 166 R CB -0.019 30.288 30.300 0.012 0.000 0.856 166 R HN 0.266 nan 8.270 nan 0.000 0.437 167 S N -0.601 115.177 115.700 0.130 0.000 2.594 167 S HA 0.438 4.908 4.470 -0.000 0.000 0.296 167 S C -1.500 173.267 174.600 0.279 0.000 1.124 167 S CA -0.868 57.484 58.200 0.255 0.000 1.011 167 S CB 1.724 65.106 63.200 0.305 0.000 1.016 167 S HN 0.399 nan 8.310 nan 0.000 0.485 168 C N 4.648 124.078 119.300 0.216 0.000 2.396 168 C HA 0.575 5.035 4.460 -0.000 0.000 0.321 168 C C -0.710 174.085 174.990 -0.325 0.000 1.233 168 C CA -0.679 58.400 59.018 0.102 0.000 1.440 168 C CB 0.804 28.737 27.740 0.322 0.000 2.110 168 C HN 0.926 nan 8.230 nan 0.000 0.473 169 D N 4.520 124.870 120.400 -0.084 0.000 2.453 169 D HA 0.157 4.797 4.640 -0.000 0.000 0.223 169 D C 1.259 177.603 176.300 0.073 0.000 1.183 169 D CA 0.135 54.126 54.000 -0.016 0.000 0.933 169 D CB 1.234 42.226 40.800 0.319 0.000 1.038 169 D HN 0.515 nan 8.370 nan 0.000 0.513 170 V N 4.305 124.210 119.914 -0.014 0.000 2.282 170 V HA -0.266 3.853 4.120 -0.000 0.000 0.249 170 V C 2.056 178.229 176.094 0.132 0.000 1.057 170 V CA 1.512 63.816 62.300 0.007 0.000 1.032 170 V CB -0.698 31.071 31.823 -0.090 0.000 0.645 170 V HN 0.515 nan 8.190 nan 0.000 0.447 171 F N -0.730 119.264 119.950 0.073 0.000 2.118 171 F HA -0.043 4.484 4.527 -0.000 0.000 0.293 171 F C 1.961 177.786 175.800 0.042 0.000 1.102 171 F CA 1.524 59.553 58.000 0.049 0.000 1.247 171 F CB -0.040 38.908 39.000 -0.087 0.000 1.017 171 F HN 0.003 nan 8.300 nan 0.000 0.475 172 L N -0.192 121.213 121.223 0.304 0.000 2.056 172 L HA 0.153 4.492 4.340 -0.000 0.000 0.202 172 L C 2.693 179.699 176.870 0.226 0.000 1.086 172 L CA 2.083 57.080 54.840 0.262 0.000 0.758 172 L CB -1.595 40.681 42.059 0.361 0.000 0.912 172 L HN 0.195 nan 8.230 nan 0.000 0.446 173 G N -1.153 107.794 108.800 0.245 0.000 2.394 173 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.214 173 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.214 173 G C 1.583 176.571 174.900 0.148 0.000 1.176 173 G CA 0.648 45.895 45.100 0.245 0.000 0.786 173 G HN 0.251 nan 8.290 nan 0.000 0.533 174 L N 1.937 123.205 121.223 0.074 0.000 2.051 174 L HA -0.029 4.311 4.340 -0.000 0.000 0.214 174 L C 0.130 176.859 176.870 -0.235 0.000 1.076 174 L CA 2.088 56.904 54.840 -0.041 0.000 0.758 174 L CB -1.106 40.936 42.059 -0.029 0.000 0.890 174 L HN 0.128 nan 8.230 nan 0.000 0.433 175 P HA -0.184 nan 4.420 nan 0.000 0.215 175 P C 1.589 178.565 177.300 -0.541 0.000 1.157 175 P CA 1.651 64.331 63.100 -0.700 0.000 0.874 175 P CB -0.164 30.994 31.700 -0.904 0.000 0.790 176 F N -0.408 119.409 119.950 -0.222 0.000 2.186 176 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 176 F C 2.009 177.726 175.800 -0.139 0.000 1.090 176 F CA 1.393 59.295 58.000 -0.164 0.000 1.307 176 F CB -1.646 37.295 39.000 -0.098 0.000 1.019 176 F HN -0.047 nan 8.300 nan 0.000 0.489 177 N N 0.284 119.029 118.700 0.074 0.000 2.188 177 N HA -0.114 4.626 4.740 -0.000 0.000 0.184 177 N C 1.870 177.376 175.510 -0.007 0.000 1.018 177 N CA 1.052 54.142 53.050 0.067 0.000 0.858 177 N CB -0.189 38.387 38.487 0.148 0.000 0.989 177 N HN 0.160 nan 8.380 nan 0.000 0.426 178 I N 1.293 121.747 120.570 -0.192 0.000 2.127 178 I HA -0.285 3.885 4.170 -0.000 0.000 0.241 178 I C 2.530 178.270 176.117 -0.627 0.000 1.075 178 I CA 1.090 62.114 61.300 -0.461 0.000 1.334 178 I CB -0.416 37.227 38.000 -0.594 0.000 1.040 178 I HN 0.156 nan 8.210 nan 0.000 0.405 179 A N -0.246 122.287 122.820 -0.479 0.000 1.908 179 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 179 A C 2.489 179.932 177.584 -0.234 0.000 1.181 179 A CA 2.315 54.105 52.037 -0.412 0.000 0.627 179 A CB -0.994 17.903 19.000 -0.173 0.000 0.818 179 A HN 0.417 nan 8.150 nan 0.000 0.445 180 S N -1.797 113.809 115.700 -0.156 0.000 2.365 180 S HA -0.224 4.246 4.470 -0.000 0.000 0.225 180 S C 1.890 176.319 174.600 -0.285 0.000 1.039 180 S CA 1.980 60.086 58.200 -0.158 0.000 1.033 180 S CB -0.495 62.640 63.200 -0.108 0.000 0.887 180 S HN 0.633 nan 8.310 nan 0.000 0.447 181 Y N 1.020 121.126 120.300 -0.323 0.000 2.314 181 Y HA 0.278 4.828 4.550 -0.000 0.000 0.294 181 Y C 2.626 178.283 175.900 -0.405 0.000 1.119 181 Y CA 0.617 58.505 58.100 -0.354 0.000 1.179 181 Y CB -0.613 37.626 38.460 -0.368 0.000 1.025 181 Y HN 0.355 nan 8.280 nan 0.000 0.541 182 A N -0.023 122.458 122.820 -0.564 0.000 1.940 182 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 182 A C 2.221 179.824 177.584 0.031 0.000 1.176 182 A CA 1.412 53.196 52.037 -0.422 0.000 0.631 182 A CB -0.989 17.525 19.000 -0.810 0.000 0.814 182 A HN 0.520 nan 8.150 nan 0.000 0.446 183 L N -1.154 120.123 121.223 0.090 0.000 2.017 183 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 183 L C 2.515 179.456 176.870 0.117 0.000 1.073 183 L CA 1.546 56.529 54.840 0.238 0.000 0.745 183 L CB -0.267 41.824 42.059 0.054 0.000 0.894 183 L HN 0.486 nan 8.230 nan 0.000 0.432 184 L N -0.696 120.532 121.223 0.009 0.000 2.042 184 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 184 L C 2.327 179.277 176.870 0.135 0.000 1.076 184 L CA 1.712 56.569 54.840 0.030 0.000 0.749 184 L CB -0.501 41.547 42.059 -0.019 0.000 0.893 184 L HN 0.013 nan 8.230 nan 0.000 0.432 185 V N -0.456 119.578 119.914 0.201 0.000 2.392 185 V HA -0.342 3.778 4.120 -0.000 0.000 0.249 185 V C 2.576 178.737 176.094 0.111 0.000 1.059 185 V CA 2.030 64.469 62.300 0.231 0.000 1.051 185 V CB -1.063 30.886 31.823 0.209 0.000 0.658 185 V HN 0.582 nan 8.190 nan 0.000 0.455 186 H N -0.924 118.233 119.070 0.145 0.000 2.357 186 H HA -0.017 4.539 4.556 -0.000 0.000 0.301 186 H C 2.390 177.775 175.328 0.096 0.000 1.082 186 H CA 1.849 57.983 56.048 0.143 0.000 1.342 186 H CB -0.051 29.831 29.762 0.201 0.000 1.389 186 H HN 0.378 nan 8.280 nan 0.000 0.511 187 M N -0.526 119.162 119.600 0.146 0.000 2.117 187 M HA -0.179 4.300 4.480 -0.000 0.000 0.262 187 M C 2.357 178.640 176.300 -0.029 0.000 1.065 187 M CA 1.260 56.526 55.300 -0.057 0.000 1.114 187 M CB -0.048 32.312 32.600 -0.399 0.000 1.361 187 M HN 0.149 nan 8.290 nan 0.000 0.408 188 M N -0.077 119.493 119.600 -0.050 0.000 2.099 188 M HA -0.101 4.379 4.480 -0.000 0.000 0.262 188 M C 2.553 178.815 176.300 -0.064 0.000 1.067 188 M CA 1.822 57.053 55.300 -0.116 0.000 1.124 188 M CB -1.381 31.065 32.600 -0.258 0.000 1.353 188 M HN 0.339 nan 8.290 nan 0.000 0.410 189 A N -0.299 122.516 122.820 -0.009 0.000 1.917 189 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 189 A C 2.143 179.749 177.584 0.038 0.000 1.182 189 A CA 2.161 54.206 52.037 0.013 0.000 0.633 189 A CB -0.915 18.100 19.000 0.024 0.000 0.819 189 A HN 0.642 nan 8.150 nan 0.000 0.448 190 Q N -1.278 118.570 119.800 0.081 0.000 2.046 190 Q HA -0.196 4.144 4.340 -0.000 0.000 0.200 190 Q C 2.160 178.203 176.000 0.072 0.000 0.975 190 Q CA 1.430 57.292 55.803 0.100 0.000 0.836 190 Q CB -0.133 28.710 28.738 0.175 0.000 0.896 190 Q HN 0.651 nan 8.270 nan 0.000 0.428 191 Q N -0.861 118.979 119.800 0.068 0.000 2.291 191 Q HA -0.089 4.250 4.340 -0.000 0.000 0.205 191 Q C 1.476 177.472 176.000 -0.007 0.000 0.970 191 Q CA 0.868 56.690 55.803 0.032 0.000 0.876 191 Q CB 0.224 28.968 28.738 0.011 0.000 0.935 191 Q HN 0.454 nan 8.270 nan 0.000 0.455 192 C N 0.357 119.645 119.300 -0.020 0.000 3.000 192 C HA 0.165 4.625 4.460 -0.000 0.000 0.286 192 C C -0.092 174.888 174.990 -0.017 0.000 1.343 192 C CA -0.797 58.202 59.018 -0.032 0.000 1.742 192 C CB -0.931 26.772 27.740 -0.062 0.000 2.200 192 C HN 0.476 nan 8.230 nan 0.000 0.621 193 D N 0.949 121.348 120.400 -0.001 0.000 2.686 193 D HA -0.163 4.477 4.640 -0.000 0.000 0.235 193 D C -0.505 175.798 176.300 0.004 0.000 1.160 193 D CA 0.738 54.741 54.000 0.005 0.000 0.645 193 D CB -0.882 39.918 40.800 0.000 0.000 1.039 193 D HN 0.504 nan 8.370 nan 0.000 0.423 194 L N -0.177 121.050 121.223 0.007 0.000 2.333 194 L HA 0.468 4.807 4.340 -0.000 0.000 0.269 194 L C 0.787 177.671 176.870 0.023 0.000 1.010 194 L CA -0.991 53.855 54.840 0.009 0.000 0.818 194 L CB 1.778 43.838 42.059 0.001 0.000 1.306 194 L HN 0.007 nan 8.230 nan 0.000 0.430 195 E N 0.521 120.738 120.200 0.028 0.000 2.374 195 E HA 0.308 4.657 4.350 -0.000 0.000 0.260 195 E C -0.821 175.798 176.600 0.031 0.000 1.101 195 E CA -0.707 55.715 56.400 0.037 0.000 0.907 195 E CB 1.459 31.183 29.700 0.040 0.000 1.014 195 E HN 0.382 nan 8.360 nan 0.000 0.427 196 V N 1.237 121.160 119.914 0.014 0.000 2.686 196 V HA 0.583 4.703 4.120 -0.000 0.000 0.295 196 V C 0.599 176.715 176.094 0.038 0.000 1.055 196 V CA 0.140 62.426 62.300 -0.024 0.000 1.050 196 V CB 1.018 32.727 31.823 -0.190 0.000 0.984 196 V HN 0.753 nan 8.190 nan 0.000 0.482 197 G N 2.477 111.321 108.800 0.075 0.000 3.310 197 G HA2 0.400 4.360 3.960 -0.000 0.000 0.176 197 G HA3 0.400 4.360 3.960 -0.000 0.000 0.176 197 G C -0.757 174.216 174.900 0.122 0.000 1.307 197 G CA -0.471 44.694 45.100 0.107 0.000 0.935 197 G HN 0.698 nan 8.290 nan 0.000 0.628 198 D N -0.139 120.341 120.400 0.133 0.000 2.225 198 D HA 0.426 5.066 4.640 -0.000 0.000 0.249 198 D C -1.239 175.181 176.300 0.201 0.000 1.052 198 D CA -0.138 53.946 54.000 0.139 0.000 0.909 198 D CB 1.935 42.775 40.800 0.067 0.000 1.186 198 D HN 0.058 nan 8.370 nan 0.000 0.431 199 F N 2.478 122.505 119.950 0.129 0.000 2.361 199 F HA 0.370 4.896 4.527 -0.000 0.000 0.364 199 F C -1.046 174.884 175.800 0.218 0.000 1.117 199 F CA -0.764 57.321 58.000 0.141 0.000 1.071 199 F CB 0.757 39.817 39.000 0.100 0.000 1.188 199 F HN -0.013 nan 8.300 nan 0.000 0.464 200 V N 6.689 126.207 119.914 -0.660 0.000 2.370 200 V HA 0.170 4.290 4.120 -0.000 0.000 0.283 200 V C -0.936 174.725 176.094 -0.721 0.000 1.023 200 V CA -0.787 61.201 62.300 -0.519 0.000 0.857 200 V CB 1.025 32.673 31.823 -0.291 0.000 0.985 200 V HN 0.848 nan 8.190 nan 0.000 0.443 201 W N 4.591 125.544 121.300 -0.578 0.000 2.429 201 W HA 0.657 5.317 4.660 0.000 0.000 0.314 201 W C -0.252 176.161 176.519 -0.177 0.000 1.062 201 W CA -0.124 57.028 57.345 -0.322 0.000 1.211 201 W CB 1.582 31.058 29.460 0.027 0.000 1.305 201 W HN 0.566 nan 8.180 nan 0.000 0.476 202 T N 5.214 119.263 114.554 -0.842 0.000 2.840 202 T HA 0.584 4.934 4.350 -0.000 0.000 0.287 202 T C -0.071 173.788 174.700 -1.400 0.000 0.991 202 T CA -0.559 61.033 62.100 -0.848 0.000 0.964 202 T CB 1.332 69.964 68.868 -0.393 0.000 0.954 202 T HN 0.605 nan 8.240 nan 0.000 0.438 203 G N 1.014 108.988 108.800 -1.376 0.000 2.420 203 G HA2 0.623 4.582 3.960 -0.000 0.000 0.331 203 G HA3 0.623 4.582 3.960 -0.000 0.000 0.331 203 G C 0.498 175.007 174.900 -0.651 0.000 1.168 203 G CA -0.587 43.851 45.100 -1.104 0.000 0.936 203 G HN 0.793 nan 8.290 nan 0.000 0.479 204 G N -0.094 108.383 108.800 -0.538 0.000 2.908 204 G HA2 0.132 4.092 3.960 -0.000 0.000 0.188 204 G HA3 0.132 4.092 3.960 -0.000 0.000 0.188 204 G C 0.055 175.040 174.900 0.141 0.000 1.903 204 G CA 0.007 44.980 45.100 -0.212 0.000 0.883 204 G HN 0.557 nan 8.290 nan 0.000 0.515 205 D N 1.691 122.303 120.400 0.354 0.000 2.398 205 D HA 0.188 4.828 4.640 -0.000 0.000 0.250 205 D C -0.177 176.315 176.300 0.320 0.000 1.287 205 D CA 0.132 54.348 54.000 0.361 0.000 0.992 205 D CB -0.346 40.614 40.800 0.266 0.000 1.071 205 D HN -0.010 nan 8.370 nan 0.000 0.514 206 T N 5.468 120.164 114.554 0.238 0.000 2.743 206 T HA 0.265 4.614 4.350 -0.000 0.000 0.293 206 T C 0.107 174.880 174.700 0.122 0.000 0.945 206 T CA -0.553 61.647 62.100 0.168 0.000 1.030 206 T CB 0.661 69.637 68.868 0.179 0.000 0.912 206 T HN 0.418 nan 8.240 nan 0.000 0.483 207 H N 1.583 120.668 119.070 0.025 0.000 2.961 207 H HA 0.633 5.188 4.556 -0.000 0.000 0.371 207 H C -1.864 173.412 175.328 -0.087 0.000 1.190 207 H CA -1.394 54.614 56.048 -0.068 0.000 1.138 207 H CB 1.300 30.965 29.762 -0.162 0.000 1.816 207 H HN 0.315 nan 8.280 nan 0.000 0.551 208 L N 2.709 123.936 121.223 0.007 0.000 2.305 208 L HA 0.312 4.651 4.340 -0.000 0.000 0.284 208 L C -1.082 175.791 176.870 0.006 0.000 1.013 208 L CA -0.681 54.187 54.840 0.046 0.000 0.819 208 L CB 0.439 42.518 42.059 0.034 0.000 1.227 208 L HN 0.540 nan 8.230 nan 0.000 0.417 209 Y N 2.532 122.897 120.300 0.108 0.000 2.397 209 Y HA 0.057 4.606 4.550 -0.000 0.000 0.335 209 Y C 1.933 177.769 175.900 -0.107 0.000 1.213 209 Y CA 0.556 58.616 58.100 -0.068 0.000 1.391 209 Y CB 0.864 39.136 38.460 -0.313 0.000 1.293 209 Y HN 0.766 nan 8.280 nan 0.000 0.557 210 S N 1.226 116.981 115.700 0.093 0.000 2.372 210 S HA -0.258 4.212 4.470 -0.000 0.000 0.227 210 S C 1.364 175.976 174.600 0.020 0.000 1.044 210 S CA 1.731 59.958 58.200 0.045 0.000 1.050 210 S CB -0.423 62.803 63.200 0.044 0.000 0.901 210 S HN 0.831 nan 8.310 nan 0.000 0.447 211 N N 1.001 119.689 118.700 -0.021 0.000 2.466 211 N HA -0.047 4.693 4.740 -0.000 0.000 0.211 211 N C 0.290 175.809 175.510 0.014 0.000 1.256 211 N CA 0.413 53.447 53.050 -0.026 0.000 0.840 211 N CB -0.704 37.754 38.487 -0.049 0.000 1.079 211 N HN 0.629 nan 8.380 nan 0.000 0.466 212 H N -1.212 117.827 119.070 -0.051 0.000 3.241 212 H HA 0.267 4.823 4.556 -0.000 0.000 0.260 212 H C 1.365 176.561 175.328 -0.220 0.000 1.084 212 H CA -0.501 55.421 56.048 -0.210 0.000 1.203 212 H CB 0.517 30.138 29.762 -0.235 0.000 1.524 212 H HN -0.001 nan 8.280 nan 0.000 0.521 213 M N 1.021 120.623 119.600 0.004 0.000 2.146 213 M HA -0.207 4.273 4.480 -0.000 0.000 0.256 213 M C 1.062 177.372 176.300 0.015 0.000 1.075 213 M CA 1.431 56.715 55.300 -0.027 0.000 1.082 213 M CB -0.559 32.083 32.600 0.070 0.000 1.355 213 M HN 0.325 nan 8.290 nan 0.000 0.402 214 D N 0.005 120.431 120.400 0.044 0.000 2.084 214 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 214 D C 2.131 178.444 176.300 0.021 0.000 0.985 214 D CA 1.223 55.267 54.000 0.073 0.000 0.826 214 D CB -0.353 40.470 40.800 0.037 0.000 0.978 214 D HN 0.375 nan 8.370 nan 0.000 0.456 215 Q N 0.026 119.766 119.800 -0.100 0.000 2.096 215 Q HA -0.092 4.248 4.340 -0.000 0.000 0.204 215 Q C 2.216 178.219 176.000 0.005 0.000 0.982 215 Q CA 1.620 57.344 55.803 -0.132 0.000 0.850 215 Q CB -0.558 27.874 28.738 -0.510 0.000 0.901 215 Q HN 0.196 nan 8.270 nan 0.000 0.422 216 T N -0.111 114.376 114.554 -0.111 0.000 2.746 216 T HA -0.158 4.191 4.350 -0.000 0.000 0.267 216 T C 1.396 176.067 174.700 -0.047 0.000 1.039 216 T CA 1.367 63.479 62.100 0.019 0.000 1.142 216 T CB -0.268 68.524 68.868 -0.127 0.000 0.866 216 T HN 0.360 nan 8.240 nan 0.000 0.444 217 H N 0.424 119.514 119.070 0.035 0.000 2.389 217 H HA 0.040 4.596 4.556 -0.000 0.000 0.299 217 H C 2.265 177.607 175.328 0.022 0.000 1.081 217 H CA 1.005 57.065 56.048 0.021 0.000 1.345 217 H CB -0.599 29.168 29.762 0.008 0.000 1.393 217 H HN 0.201 nan 8.280 nan 0.000 0.520 218 L N 1.187 122.494 121.223 0.140 0.000 2.012 218 L HA -0.190 4.149 4.340 -0.000 0.000 0.210 218 L C 2.496 179.402 176.870 0.060 0.000 1.073 218 L CA 1.834 56.726 54.840 0.086 0.000 0.748 218 L CB -0.765 41.343 42.059 0.081 0.000 0.891 218 L HN 0.140 nan 8.230 nan 0.000 0.431 219 Q N -1.157 118.699 119.800 0.093 0.000 2.084 219 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 219 Q C 2.136 178.140 176.000 0.006 0.000 0.978 219 Q CA 1.658 57.493 55.803 0.052 0.000 0.844 219 Q CB -0.157 28.653 28.738 0.120 0.000 0.898 219 Q HN 0.487 nan 8.270 nan 0.000 0.426 220 L N 0.372 121.609 121.223 0.023 0.000 2.353 220 L HA -0.131 4.209 4.340 -0.000 0.000 0.220 220 L C 2.181 179.054 176.870 0.006 0.000 1.133 220 L CA 1.686 56.532 54.840 0.009 0.000 0.798 220 L CB -0.319 41.754 42.059 0.024 0.000 0.922 220 L HN 0.285 nan 8.230 nan 0.000 0.445 221 S N -1.765 113.937 115.700 0.003 0.000 2.548 221 S HA 0.112 4.582 4.470 -0.000 0.000 0.215 221 S C 0.882 175.449 174.600 -0.055 0.000 0.976 221 S CA -0.428 57.765 58.200 -0.011 0.000 0.908 221 S CB -0.102 63.100 63.200 0.003 0.000 0.781 221 S HN 0.268 nan 8.310 nan 0.000 0.519 222 R N 2.411 122.835 120.500 -0.125 0.000 2.265 222 R HA 0.339 4.679 4.340 -0.000 0.000 0.314 222 R C -0.443 175.755 176.300 -0.171 0.000 1.053 222 R CA -0.312 55.615 56.100 -0.289 0.000 0.931 222 R CB 0.449 30.369 30.300 -0.634 0.000 1.024 222 R HN 0.341 nan 8.270 nan 0.000 0.457 223 E N 3.762 123.943 120.200 -0.031 0.000 2.383 223 E HA 0.153 4.502 4.350 -0.000 0.000 0.264 223 E C -2.046 174.643 176.600 0.148 0.000 1.050 223 E CA -1.998 54.443 56.400 0.067 0.000 0.896 223 E CB 0.273 30.028 29.700 0.093 0.000 0.982 223 E HN 0.302 nan 8.360 nan 0.000 0.424 224 P HA 0.177 nan 4.420 nan 0.000 0.272 224 P C -0.291 177.074 177.300 0.108 0.000 1.230 224 P CA -0.009 63.163 63.100 0.119 0.000 0.788 224 P CB 0.710 32.464 31.700 0.089 0.000 0.949 225 R N 1.098 121.648 120.500 0.082 0.000 2.960 225 R HA 0.592 4.932 4.340 -0.000 0.000 0.249 225 R C -2.185 174.144 176.300 0.049 0.000 1.192 225 R CA -1.855 54.268 56.100 0.038 0.000 1.035 225 R CB -0.313 29.970 30.300 -0.029 0.000 1.234 225 R HN 0.321 nan 8.270 nan 0.000 0.493 226 P HA 0.004 nan 4.420 nan 0.000 0.267 226 P C -0.813 176.541 177.300 0.089 0.000 1.200 226 P CA -0.141 62.995 63.100 0.060 0.000 0.772 226 P CB 0.426 32.155 31.700 0.048 0.000 0.855 227 L N 4.393 125.677 121.223 0.102 0.000 2.439 227 L HA 0.266 4.606 4.340 -0.000 0.000 0.269 227 L C -1.548 175.408 176.870 0.144 0.000 1.179 227 L CA -1.708 53.211 54.840 0.131 0.000 0.828 227 L CB -0.745 41.387 42.059 0.123 0.000 1.106 227 L HN 0.348 nan 8.230 nan 0.000 0.467 228 P HA 0.123 nan 4.420 nan 0.000 0.275 228 P C -0.886 176.478 177.300 0.106 0.000 1.270 228 P CA -0.409 62.772 63.100 0.135 0.000 0.791 228 P CB 0.845 32.612 31.700 0.112 0.000 1.089 229 K N 0.588 121.012 120.400 0.040 0.000 2.426 229 K HA 0.379 4.699 4.320 -0.000 0.000 0.254 229 K C -0.707 175.833 176.600 -0.100 0.000 0.936 229 K CA -0.878 55.419 56.287 0.017 0.000 0.801 229 K CB 1.558 34.071 32.500 0.022 0.000 1.139 229 K HN 0.407 nan 8.250 nan 0.000 0.424 230 L N 5.384 126.493 121.223 -0.190 0.000 2.268 230 L HA 0.361 4.701 4.340 -0.000 0.000 0.289 230 L C -0.673 176.046 176.870 -0.251 0.000 1.064 230 L CA -0.621 53.992 54.840 -0.377 0.000 0.824 230 L CB 0.086 41.670 42.059 -0.792 0.000 1.202 230 L HN 0.547 nan 8.230 nan 0.000 0.433 231 I N 5.985 126.450 120.570 -0.175 0.000 2.395 231 I HA 0.221 4.391 4.170 -0.000 0.000 0.289 231 I C 0.447 176.468 176.117 -0.160 0.000 1.023 231 I CA 0.163 61.383 61.300 -0.133 0.000 1.350 231 I CB 1.138 39.077 38.000 -0.103 0.000 1.409 231 I HN 0.399 nan 8.210 nan 0.000 0.507 232 I N 7.245 127.718 120.570 -0.161 0.000 2.347 232 I HA 0.209 4.379 4.170 -0.000 0.000 0.283 232 I C 1.118 177.098 176.117 -0.228 0.000 1.058 232 I CA -0.516 60.627 61.300 -0.261 0.000 1.202 232 I CB 0.409 38.306 38.000 -0.171 0.000 1.386 232 I HN 0.614 nan 8.210 nan 0.000 0.475 233 K N 5.074 125.322 120.400 -0.254 0.000 2.442 233 K HA -0.133 4.187 4.320 -0.000 0.000 0.200 233 K C 0.638 177.128 176.600 -0.183 0.000 1.045 233 K CA 1.034 57.206 56.287 -0.191 0.000 0.937 233 K CB -0.039 32.351 32.500 -0.184 0.000 0.757 233 K HN 0.646 nan 8.250 nan 0.000 0.474 234 R N -0.679 119.683 120.500 -0.230 0.000 2.810 234 R HA 0.343 4.683 4.340 -0.000 0.000 0.266 234 R C -1.442 174.717 176.300 -0.235 0.000 1.061 234 R CA -1.128 54.847 56.100 -0.208 0.000 0.943 234 R CB 0.945 31.117 30.300 -0.214 0.000 1.237 234 R HN -0.244 nan 8.270 nan 0.000 0.459 235 K N 1.542 121.814 120.400 -0.213 0.000 2.575 235 K HA 0.386 4.706 4.320 -0.000 0.000 0.236 235 K C -2.455 173.993 176.600 -0.253 0.000 0.976 235 K CA -1.776 54.386 56.287 -0.208 0.000 0.985 235 K CB 1.503 33.942 32.500 -0.102 0.000 1.198 235 K HN 0.435 nan 8.250 nan 0.000 0.464 236 P HA -0.045 nan 4.420 nan 0.000 0.269 236 P C 0.224 177.425 177.300 -0.165 0.000 1.217 236 P CA -0.068 62.822 63.100 -0.350 0.000 0.783 236 P CB 0.716 32.040 31.700 -0.627 0.000 0.898 237 E N 0.154 120.302 120.200 -0.085 0.000 2.268 237 E HA -0.063 4.287 4.350 -0.000 0.000 0.195 237 E C 0.154 176.760 176.600 0.011 0.000 0.995 237 E CA 0.603 56.987 56.400 -0.026 0.000 0.836 237 E CB 0.198 29.896 29.700 -0.002 0.000 0.763 237 E HN 0.531 nan 8.360 nan 0.000 0.491 238 S N -1.581 114.135 115.700 0.027 0.000 2.607 238 S HA 0.223 4.692 4.470 -0.000 0.000 0.273 238 S C 0.409 175.037 174.600 0.047 0.000 1.148 238 S CA -0.889 57.341 58.200 0.049 0.000 0.833 238 S CB 0.964 64.269 63.200 0.175 0.000 1.130 238 S HN 0.152 nan 8.310 nan 0.000 0.470 239 I N 0.266 120.748 120.570 -0.147 0.000 2.916 239 I HA 0.062 4.232 4.170 -0.000 0.000 0.267 239 I C 0.426 176.450 176.117 -0.154 0.000 1.263 239 I CA 0.874 62.097 61.300 -0.128 0.000 1.471 239 I CB -0.190 37.562 38.000 -0.414 0.000 1.089 239 I HN 0.677 nan 8.210 nan 0.000 0.468 240 F N 0.728 120.810 119.950 0.220 0.000 2.789 240 F HA 0.046 4.572 4.527 -0.000 0.000 0.300 240 F C 0.826 176.736 175.800 0.183 0.000 1.132 240 F CA -0.048 58.057 58.000 0.176 0.000 1.404 240 F CB -0.385 38.684 39.000 0.114 0.000 1.114 240 F HN 0.267 nan 8.300 nan 0.000 0.584 241 D N -2.479 118.111 120.400 0.317 0.000 2.891 241 D HA 0.110 4.749 4.640 -0.000 0.000 0.312 241 D C -0.342 176.055 176.300 0.161 0.000 1.354 241 D CA -0.325 53.803 54.000 0.214 0.000 0.838 241 D CB -0.656 40.222 40.800 0.130 0.000 1.117 241 D HN 0.008 nan 8.370 nan 0.000 0.473 242 Y N 0.532 120.904 120.300 0.119 0.000 2.289 242 Y HA 0.631 5.181 4.550 -0.000 0.000 0.332 242 Y C 1.032 177.037 175.900 0.175 0.000 1.324 242 Y CA -0.433 57.745 58.100 0.130 0.000 1.478 242 Y CB 0.777 39.372 38.460 0.225 0.000 1.378 242 Y HN -0.073 nan 8.280 nan 0.000 0.558 243 R N 0.077 120.794 120.500 0.362 0.000 2.663 243 R HA 0.126 4.466 4.340 -0.000 0.000 0.267 243 R C 0.223 176.751 176.300 0.379 0.000 1.038 243 R CA -1.034 55.252 56.100 0.311 0.000 0.886 243 R CB 0.484 30.897 30.300 0.187 0.000 1.249 243 R HN 0.613 nan 8.270 nan 0.000 0.463 244 F N 2.581 122.631 119.950 0.167 0.000 2.115 244 F HA -0.247 4.280 4.527 -0.000 0.000 0.300 244 F C 1.427 177.324 175.800 0.162 0.000 1.092 244 F CA 2.375 60.450 58.000 0.125 0.000 1.245 244 F CB 0.195 39.213 39.000 0.030 0.000 0.995 244 F HN 0.709 nan 8.300 nan 0.000 0.481 245 E N 0.216 120.394 120.200 -0.038 0.000 2.187 245 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 245 E C 1.644 178.130 176.600 -0.189 0.000 1.004 245 E CA 1.655 57.959 56.400 -0.161 0.000 0.813 245 E CB -0.499 29.172 29.700 -0.048 0.000 0.736 245 E HN 0.493 nan 8.360 nan 0.000 0.468 246 D N -0.902 119.392 120.400 -0.177 0.000 2.363 246 D HA -0.023 4.617 4.640 -0.000 0.000 0.220 246 D C -0.353 175.599 176.300 -0.579 0.000 0.994 246 D CA 0.523 54.291 54.000 -0.387 0.000 0.890 246 D CB 0.010 40.505 40.800 -0.508 0.000 0.906 246 D HN 0.128 nan 8.370 nan 0.000 0.530 247 F N 0.503 120.355 119.950 -0.163 0.000 2.482 247 F HA 0.455 4.982 4.527 -0.000 0.000 0.331 247 F C 0.340 175.997 175.800 -0.239 0.000 1.115 247 F CA -0.979 56.908 58.000 -0.188 0.000 0.955 247 F CB 1.867 40.764 39.000 -0.172 0.000 1.136 247 F HN -0.429 nan 8.300 nan 0.000 0.452 248 E N 3.319 123.475 120.200 -0.073 0.000 2.260 248 E HA 0.453 4.803 4.350 -0.000 0.000 0.266 248 E C -0.995 175.520 176.600 -0.142 0.000 0.887 248 E CA -0.500 55.832 56.400 -0.114 0.000 0.777 248 E CB 1.427 31.060 29.700 -0.113 0.000 1.205 248 E HN 0.518 nan 8.360 nan 0.000 0.414 249 I N 1.374 121.860 120.570 -0.141 0.000 2.310 249 I HA 0.408 4.577 4.170 -0.000 0.000 0.287 249 I C 0.040 176.131 176.117 -0.044 0.000 1.073 249 I CA -0.859 60.354 61.300 -0.145 0.000 1.216 249 I CB 0.592 38.462 38.000 -0.217 0.000 1.415 249 I HN 0.339 nan 8.210 nan 0.000 0.480 250 E N 4.639 124.820 120.200 -0.033 0.000 2.289 250 E HA 0.544 4.894 4.350 -0.000 0.000 0.278 250 E C 0.849 177.475 176.600 0.043 0.000 1.032 250 E CA -0.316 56.088 56.400 0.007 0.000 0.854 250 E CB 1.203 30.900 29.700 -0.004 0.000 1.046 250 E HN 0.960 nan 8.360 nan 0.000 0.409 251 G N 2.315 111.153 108.800 0.063 0.000 2.159 251 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.227 251 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.227 251 G C -0.562 174.416 174.900 0.130 0.000 0.986 251 G CA -0.019 45.125 45.100 0.074 0.000 0.651 251 G HN 0.594 nan 8.290 nan 0.000 0.523 252 Y N 2.146 122.439 120.300 -0.011 0.000 2.585 252 Y HA 0.523 5.073 4.550 -0.000 0.000 0.354 252 Y C 0.034 175.922 175.900 -0.021 0.000 1.024 252 Y CA -1.097 56.995 58.100 -0.012 0.000 1.321 252 Y CB 0.742 39.195 38.460 -0.011 0.000 1.151 252 Y HN 0.116 nan 8.280 nan 0.000 0.525 253 D N 8.623 128.872 120.400 -0.252 0.000 2.551 253 D HA 0.277 4.917 4.640 -0.000 0.000 0.294 253 D C -2.787 173.248 176.300 -0.442 0.000 1.201 253 D CA -2.068 51.744 54.000 -0.314 0.000 0.941 253 D CB 0.638 41.341 40.800 -0.163 0.000 0.995 253 D HN 0.264 nan 8.370 nan 0.000 0.502 254 P HA 0.138 nan 4.420 nan 0.000 0.276 254 P C -0.142 176.972 177.300 -0.310 0.000 1.261 254 P CA -0.351 62.453 63.100 -0.493 0.000 0.800 254 P CB 1.082 32.396 31.700 -0.643 0.000 1.066 255 H N 0.050 119.039 119.070 -0.135 0.000 2.547 255 H HA 0.189 4.745 4.556 -0.000 0.000 0.362 255 H C -1.664 173.631 175.328 -0.055 0.000 1.181 255 H CA -1.188 54.816 56.048 -0.073 0.000 1.376 255 H CB -0.102 29.637 29.762 -0.038 0.000 1.488 255 H HN 0.348 nan 8.280 nan 0.000 0.583 256 P HA -0.079 nan 4.420 nan 0.000 0.265 256 P C 0.921 178.267 177.300 0.076 0.000 1.187 256 P CA 0.157 63.297 63.100 0.065 0.000 0.766 256 P CB 0.268 32.006 31.700 0.063 0.000 0.820 257 G N 3.468 112.320 108.800 0.087 0.000 2.663 257 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.212 257 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.212 257 G C 0.718 175.692 174.900 0.124 0.000 1.142 257 G CA -0.257 44.911 45.100 0.113 0.000 0.762 257 G HN 0.637 nan 8.290 nan 0.000 0.551 258 I N -0.476 120.168 120.570 0.124 0.000 2.999 258 I HA -0.216 3.954 4.170 -0.000 0.000 0.126 258 I C 0.197 176.434 176.117 0.200 0.000 0.912 258 I CA 0.351 61.751 61.300 0.167 0.000 2.775 258 I CB -0.276 37.870 38.000 0.242 0.000 0.783 258 I HN 0.016 nan 8.210 nan 0.000 0.349 259 K N 5.890 126.377 120.400 0.144 0.000 2.339 259 K HA 0.692 5.011 4.320 -0.000 0.000 0.286 259 K C 0.058 176.716 176.600 0.096 0.000 1.050 259 K CA -0.058 56.305 56.287 0.127 0.000 0.956 259 K CB 1.510 34.060 32.500 0.084 0.000 0.990 259 K HN 0.679 nan 8.250 nan 0.000 0.475 260 A N 5.319 128.202 122.820 0.105 0.000 2.455 260 A HA 0.488 4.808 4.320 -0.000 0.000 0.300 260 A C -2.557 175.094 177.584 0.113 0.000 1.040 260 A CA -1.430 50.617 52.037 0.017 0.000 0.697 260 A CB 1.073 19.916 19.000 -0.261 0.000 1.265 260 A HN 0.471 nan 8.150 nan 0.000 0.407 261 P HA 0.140 nan 4.420 nan 0.000 0.263 261 P C -0.106 177.308 177.300 0.189 0.000 1.195 261 P CA 0.300 63.482 63.100 0.136 0.000 0.762 261 P CB 0.982 32.725 31.700 0.072 0.000 0.799 262 V N 3.353 123.335 119.914 0.115 0.000 2.607 262 V HA 0.499 4.618 4.120 -0.000 0.000 0.289 262 V C 0.119 176.196 176.094 -0.028 0.000 1.053 262 V CA -0.516 61.841 62.300 0.095 0.000 0.996 262 V CB 1.069 32.967 31.823 0.125 0.000 0.995 262 V HN 0.787 nan 8.190 nan 0.000 0.476 263 A N 6.846 129.582 122.820 -0.139 0.000 2.301 263 A HA 0.747 5.067 4.320 -0.000 0.000 0.298 263 A C -0.589 176.988 177.584 -0.012 0.000 1.185 263 A CA -0.362 51.552 52.037 -0.205 0.000 0.830 263 A CB 0.636 19.283 19.000 -0.588 0.000 1.112 263 A HN 0.762 nan 8.150 nan 0.000 0.508 264 I N 0.000 120.566 120.570 -0.007 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 264 I CA 0.000 61.324 61.300 0.040 0.000 1.566 264 I CB 0.000 37.945 38.000 -0.092 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494