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 1l1r_1_A DATA FIRST_RESID 2 DATA SEQUENCE TMSVADAHAL IKTIPDFPTK GIAFKDLSDI LSTPAALDAV RKEVTAHYKD DATA SEQUENCE VPITKVVGIE SRGFILGGIV ANSLGVGFVA LRKAGKLPGD VCKCTFDMEY DATA SEQUENCE QKGVTIEVQK RQLGPHDVVL LHDDVLATGG TLLAAIELCE TAGVKPENIY DATA SEQUENCE INVLYEIEAL KGREKVGQKC TRLFSVIRE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.713 174.700 0.022 0.000 1.109 2 T CA 0.000 62.111 62.100 0.018 0.000 1.349 2 T CB 0.000 68.879 68.868 0.019 0.000 0.612 3 M N 2.654 122.268 119.600 0.024 0.000 2.248 3 M HA 0.377 4.856 4.480 -0.001 0.000 0.337 3 M C 0.938 177.259 176.300 0.036 0.000 1.121 3 M CA 0.086 55.403 55.300 0.029 0.000 1.155 3 M CB 0.675 33.293 32.600 0.030 0.000 1.514 3 M HN 0.840 nan 8.290 nan 0.000 0.452 4 S N 1.277 117.002 115.700 0.041 0.000 2.767 4 S HA 0.390 4.859 4.470 -0.001 0.000 0.300 4 S C 0.698 175.335 174.600 0.061 0.000 1.123 4 S CA -1.102 57.127 58.200 0.049 0.000 0.992 4 S CB 1.256 64.484 63.200 0.047 0.000 1.138 4 S HN 0.494 nan 8.310 nan 0.000 0.550 5 V N 1.176 121.132 119.914 0.070 0.000 2.407 5 V HA -0.113 4.007 4.120 -0.001 0.000 0.248 5 V C 2.947 179.104 176.094 0.106 0.000 1.055 5 V CA 2.351 64.699 62.300 0.080 0.000 1.049 5 V CB -1.614 30.257 31.823 0.081 0.000 0.662 5 V HN 0.976 nan 8.190 nan 0.000 0.455 6 A N -0.326 122.556 122.820 0.104 0.000 1.933 6 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 6 A C 2.010 179.657 177.584 0.106 0.000 1.175 6 A CA 1.933 54.044 52.037 0.124 0.000 0.628 6 A CB -0.544 18.503 19.000 0.079 0.000 0.814 6 A HN 0.546 nan 8.150 nan 0.000 0.444 7 D N 0.165 120.609 120.400 0.074 0.000 2.117 7 D HA -0.076 4.564 4.640 -0.001 0.000 0.197 7 D C 2.268 178.611 176.300 0.071 0.000 0.987 7 D CA 1.486 55.519 54.000 0.056 0.000 0.829 7 D CB -0.426 40.399 40.800 0.042 0.000 0.961 7 D HN 0.427 nan 8.370 nan 0.000 0.460 8 A N 0.393 123.264 122.820 0.084 0.000 1.883 8 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 8 A C 2.038 179.700 177.584 0.130 0.000 1.186 8 A CA 1.915 54.002 52.037 0.084 0.000 0.624 8 A CB -1.123 17.920 19.000 0.072 0.000 0.822 8 A HN 0.431 nan 8.150 nan 0.000 0.444 9 H N -0.643 118.450 119.070 0.038 0.000 2.352 9 H HA -0.068 4.487 4.556 -0.001 0.000 0.299 9 H C 2.136 177.482 175.328 0.030 0.000 1.097 9 H CA 0.943 57.022 56.048 0.052 0.000 1.311 9 H CB -0.010 29.794 29.762 0.069 0.000 1.377 9 H HN 0.479 nan 8.280 nan 0.000 0.504 10 A N 0.524 123.406 122.820 0.104 0.000 2.172 10 A HA -0.055 4.265 4.320 -0.001 0.000 0.216 10 A C 2.198 179.798 177.584 0.026 0.000 1.154 10 A CA 0.709 52.752 52.037 0.010 0.000 0.701 10 A CB -0.386 18.611 19.000 -0.005 0.000 0.789 10 A HN 0.465 nan 8.150 nan 0.000 0.465 11 L N -0.406 120.846 121.223 0.048 0.000 2.509 11 L HA 0.182 4.522 4.340 -0.001 0.000 0.222 11 L C 0.260 177.137 176.870 0.013 0.000 1.123 11 L CA -0.156 54.699 54.840 0.025 0.000 0.856 11 L CB -0.268 41.806 42.059 0.025 0.000 0.985 11 L HN 0.283 nan 8.230 nan 0.000 0.456 12 I N 0.835 121.418 120.570 0.022 0.000 2.648 12 I HA -0.019 4.151 4.170 -0.001 0.000 0.284 12 I C 0.149 176.251 176.117 -0.025 0.000 1.153 12 I CA 0.203 61.484 61.300 -0.032 0.000 1.426 12 I CB 0.431 38.383 38.000 -0.080 0.000 1.381 12 I HN -0.065 nan 8.210 nan 0.000 0.571 13 K N 3.772 124.152 120.400 -0.033 0.000 2.164 13 K HA 0.423 4.743 4.320 -0.001 0.000 0.258 13 K C -0.616 175.984 176.600 -0.000 0.000 0.951 13 K CA -0.417 55.864 56.287 -0.010 0.000 0.844 13 K CB 1.682 34.178 32.500 -0.006 0.000 1.099 13 K HN 0.419 nan 8.250 nan 0.000 0.435 14 T N 3.727 118.292 114.554 0.018 0.000 2.801 14 T HA 0.416 4.766 4.350 -0.001 0.000 0.306 14 T C -0.319 174.421 174.700 0.066 0.000 1.020 14 T CA -0.609 61.518 62.100 0.046 0.000 0.948 14 T CB 0.144 69.040 68.868 0.047 0.000 0.962 14 T HN 0.202 nan 8.240 nan 0.000 0.465 15 I N 7.034 127.672 120.570 0.114 0.000 2.312 15 I HA 0.317 4.487 4.170 -0.001 0.000 0.290 15 I C -2.008 174.199 176.117 0.150 0.000 1.008 15 I CA -3.444 57.911 61.300 0.092 0.000 1.226 15 I CB 0.884 38.896 38.000 0.021 0.000 1.371 15 I HN 0.296 nan 8.210 nan 0.000 0.468 16 P HA 0.136 nan 4.420 nan 0.000 0.275 16 P C -0.484 176.894 177.300 0.130 0.000 1.228 16 P CA 0.018 63.185 63.100 0.112 0.000 0.786 16 P CB 0.785 32.528 31.700 0.071 0.000 0.927 17 D N -0.363 120.113 120.400 0.126 0.000 2.699 17 D HA -0.222 4.418 4.640 -0.001 0.000 0.239 17 D C -0.739 175.650 176.300 0.147 0.000 1.136 17 D CA 1.207 55.270 54.000 0.104 0.000 0.668 17 D CB -1.655 39.187 40.800 0.069 0.000 1.060 17 D HN 0.385 nan 8.370 nan 0.000 0.429 18 F N -0.064 119.885 119.950 -0.002 0.000 2.581 18 F HA 0.376 4.902 4.527 -0.001 0.000 0.311 18 F C -2.102 173.639 175.800 -0.098 0.000 1.113 18 F CA -1.991 55.952 58.000 -0.096 0.000 0.935 18 F CB 1.853 40.760 39.000 -0.155 0.000 1.232 18 F HN -0.330 nan 8.300 nan 0.000 0.445 19 P HA 0.037 nan 4.420 nan 0.000 0.242 19 P C -0.319 176.548 177.300 -0.721 0.000 1.197 19 P CA 0.740 62.783 63.100 -1.761 0.000 0.765 19 P CB 0.115 30.879 31.700 -1.559 0.000 0.936 20 T N -3.070 111.253 114.554 -0.384 0.000 2.900 20 T HA 0.452 4.801 4.350 -0.001 0.000 0.303 20 T C -0.435 174.226 174.700 -0.065 0.000 1.142 20 T CA -1.188 60.806 62.100 -0.178 0.000 1.007 20 T CB 1.984 70.770 68.868 -0.137 0.000 1.156 20 T HN 0.010 nan 8.240 nan 0.000 0.490 21 K N 0.716 121.101 120.400 -0.026 0.000 2.448 21 K HA 0.478 4.798 4.320 -0.001 0.000 0.278 21 K C 1.162 177.774 176.600 0.021 0.000 1.009 21 K CA 0.244 56.538 56.287 0.011 0.000 0.995 21 K CB -0.057 32.450 32.500 0.010 0.000 0.917 21 K HN 1.318 nan 8.250 nan 0.000 0.481 22 G N 2.416 111.241 108.800 0.042 0.000 2.436 22 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.204 22 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.204 22 G C -0.316 174.628 174.900 0.073 0.000 1.026 22 G CA -0.211 44.918 45.100 0.049 0.000 0.658 22 G HN 0.511 nan 8.290 nan 0.000 0.499 23 I N 2.577 123.201 120.570 0.090 0.000 2.315 23 I HA 0.655 4.824 4.170 -0.001 0.000 0.291 23 I C 0.768 176.992 176.117 0.179 0.000 1.006 23 I CA -0.290 61.096 61.300 0.143 0.000 1.265 23 I CB 1.656 39.769 38.000 0.187 0.000 1.387 23 I HN 0.450 nan 8.210 nan 0.000 0.475 24 A N 7.191 130.114 122.820 0.171 0.000 2.506 24 A HA 0.349 4.669 4.320 -0.001 0.000 0.320 24 A C -0.378 177.344 177.584 0.230 0.000 1.424 24 A CA -0.376 51.770 52.037 0.181 0.000 1.044 24 A CB -0.569 18.505 19.000 0.123 0.000 1.140 24 A HN 0.529 nan 8.150 nan 0.000 0.538 25 F N 3.240 123.283 119.950 0.155 0.000 2.504 25 F HA 0.235 4.762 4.527 -0.001 0.000 0.369 25 F C 0.551 176.402 175.800 0.084 0.000 1.082 25 F CA 0.359 58.465 58.000 0.177 0.000 1.216 25 F CB 0.822 40.012 39.000 0.315 0.000 1.108 25 F HN 0.326 nan 8.300 nan 0.000 0.554 26 K N 4.964 125.119 120.400 -0.409 0.000 2.268 26 K HA 0.111 4.430 4.320 -0.001 0.000 0.276 26 K C -1.018 175.316 176.600 -0.444 0.000 1.080 26 K CA -0.427 55.643 56.287 -0.362 0.000 0.910 26 K CB 0.768 32.992 32.500 -0.461 0.000 1.163 26 K HN 0.549 nan 8.250 nan 0.000 0.465 27 D N 3.904 124.255 120.400 -0.083 0.000 2.365 27 D HA 0.091 4.730 4.640 -0.001 0.000 0.237 27 D C 0.597 176.864 176.300 -0.055 0.000 1.190 27 D CA -0.283 53.762 54.000 0.074 0.000 0.867 27 D CB 0.585 41.483 40.800 0.163 0.000 1.050 27 D HN 0.364 nan 8.370 nan 0.000 0.491 28 L N 2.917 124.096 121.223 -0.074 0.000 2.611 28 L HA 0.045 4.384 4.340 -0.001 0.000 0.229 28 L C 2.222 179.084 176.870 -0.013 0.000 1.137 28 L CA -0.032 54.759 54.840 -0.082 0.000 0.901 28 L CB -0.366 41.631 42.059 -0.103 0.000 1.098 28 L HN 0.370 nan 8.230 nan 0.000 0.456 29 S N -0.177 115.533 115.700 0.017 0.000 2.387 29 S HA -0.241 4.229 4.470 -0.001 0.000 0.230 29 S C 1.418 176.025 174.600 0.012 0.000 1.035 29 S CA 1.656 59.870 58.200 0.023 0.000 1.014 29 S CB -0.243 62.973 63.200 0.027 0.000 0.836 29 S HN 0.405 nan 8.310 nan 0.000 0.466 30 D N 1.310 121.713 120.400 0.004 0.000 2.310 30 D HA 0.106 4.745 4.640 -0.001 0.000 0.212 30 D C 1.794 178.100 176.300 0.010 0.000 0.965 30 D CA 0.701 54.704 54.000 0.005 0.000 0.879 30 D CB -0.305 40.496 40.800 0.002 0.000 0.921 30 D HN 0.518 nan 8.370 nan 0.000 0.510 31 I N 0.302 120.878 120.570 0.011 0.000 2.202 31 I HA -0.207 3.963 4.170 -0.001 0.000 0.242 31 I C 2.205 178.335 176.117 0.021 0.000 1.091 31 I CA 0.698 62.010 61.300 0.019 0.000 1.368 31 I CB -0.117 37.894 38.000 0.018 0.000 1.058 31 I HN -0.019 nan 8.210 nan 0.000 0.410 32 L N 0.391 121.627 121.223 0.022 0.000 2.141 32 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 32 L C 2.552 179.432 176.870 0.018 0.000 1.094 32 L CA 1.496 56.350 54.840 0.024 0.000 0.763 32 L CB -0.683 41.394 42.059 0.030 0.000 0.908 32 L HN 0.330 nan 8.230 nan 0.000 0.437 33 S N -2.502 113.207 115.700 0.015 0.000 2.558 33 S HA 0.018 4.488 4.470 -0.001 0.000 0.217 33 S C 0.833 175.439 174.600 0.010 0.000 0.975 33 S CA -0.182 58.024 58.200 0.011 0.000 0.912 33 S CB -0.266 62.938 63.200 0.007 0.000 0.776 33 S HN 0.238 nan 8.310 nan 0.000 0.526 34 T N 4.914 119.475 114.554 0.012 0.000 2.853 34 T HA 0.354 4.703 4.350 -0.001 0.000 0.317 34 T C -1.801 172.908 174.700 0.015 0.000 1.059 34 T CA -1.497 60.610 62.100 0.013 0.000 0.954 34 T CB 1.698 70.575 68.868 0.014 0.000 0.994 34 T HN 0.103 nan 8.240 nan 0.000 0.479 35 P HA -0.247 nan 4.420 nan 0.000 0.216 35 P C 1.522 178.832 177.300 0.017 0.000 1.157 35 P CA 1.294 64.401 63.100 0.013 0.000 0.880 35 P CB 0.164 31.869 31.700 0.010 0.000 0.791 36 A N 0.124 122.954 122.820 0.017 0.000 1.972 36 A HA -0.040 4.280 4.320 -0.001 0.000 0.219 36 A C 2.504 180.104 177.584 0.027 0.000 1.169 36 A CA 2.206 54.255 52.037 0.021 0.000 0.635 36 A CB -1.406 17.605 19.000 0.019 0.000 0.810 36 A HN 0.284 nan 8.150 nan 0.000 0.446 37 A N -0.650 122.187 122.820 0.027 0.000 1.897 37 A HA 0.084 4.404 4.320 -0.001 0.000 0.215 37 A C 2.079 179.684 177.584 0.035 0.000 1.181 37 A CA 1.483 53.540 52.037 0.033 0.000 0.620 37 A CB -0.578 18.441 19.000 0.032 0.000 0.821 37 A HN 0.625 nan 8.150 nan 0.000 0.443 38 L N 0.102 121.343 121.223 0.029 0.000 2.083 38 L HA -0.163 4.177 4.340 -0.001 0.000 0.209 38 L C 1.572 178.461 176.870 0.031 0.000 1.083 38 L CA 2.361 57.218 54.840 0.029 0.000 0.752 38 L CB -0.573 41.498 42.059 0.021 0.000 0.899 38 L HN 0.318 nan 8.230 nan 0.000 0.433 39 D N -0.178 120.239 120.400 0.029 0.000 2.097 39 D HA -0.132 4.508 4.640 -0.001 0.000 0.197 39 D C 2.250 178.576 176.300 0.043 0.000 0.984 39 D CA 1.550 55.569 54.000 0.031 0.000 0.826 39 D CB -0.330 40.486 40.800 0.026 0.000 0.973 39 D HN 0.452 nan 8.370 nan 0.000 0.460 40 A N 0.658 123.504 122.820 0.044 0.000 1.892 40 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 40 A C 2.541 180.166 177.584 0.069 0.000 1.188 40 A CA 1.689 53.759 52.037 0.054 0.000 0.631 40 A CB -0.903 18.129 19.000 0.053 0.000 0.822 40 A HN 0.170 nan 8.150 nan 0.000 0.447 41 V N -0.114 119.839 119.914 0.064 0.000 2.427 41 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 41 V C 2.660 178.810 176.094 0.092 0.000 1.051 41 V CA 2.145 64.489 62.300 0.074 0.000 1.048 41 V CB -0.774 31.085 31.823 0.060 0.000 0.666 41 V HN 0.656 nan 8.190 nan 0.000 0.456 42 R N 0.469 121.012 120.500 0.072 0.000 2.073 42 R HA -0.177 4.163 4.340 -0.001 0.000 0.234 42 R C 2.367 178.725 176.300 0.096 0.000 1.134 42 R CA 1.722 57.865 56.100 0.071 0.000 0.952 42 R CB -0.174 30.151 30.300 0.042 0.000 0.850 42 R HN 0.459 nan 8.270 nan 0.000 0.433 43 K N 0.018 120.468 120.400 0.085 0.000 2.147 43 K HA -0.185 4.134 4.320 -0.001 0.000 0.205 43 K C 1.991 178.662 176.600 0.119 0.000 1.049 43 K CA 1.496 57.834 56.287 0.086 0.000 0.936 43 K CB -0.072 32.467 32.500 0.064 0.000 0.722 43 K HN 0.118 nan 8.250 nan 0.000 0.446 44 E N 0.920 121.211 120.200 0.151 0.000 2.072 44 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 44 E C 1.780 178.575 176.600 0.326 0.000 0.985 44 E CA 0.953 57.486 56.400 0.222 0.000 0.801 44 E CB 0.013 29.855 29.700 0.237 0.000 0.750 44 E HN 0.006 nan 8.360 nan 0.000 0.452 45 V N 0.503 120.619 119.914 0.338 0.000 2.323 45 V HA -0.243 3.877 4.120 -0.001 0.000 0.244 45 V C 2.568 178.897 176.094 0.391 0.000 1.041 45 V CA 2.198 64.775 62.300 0.461 0.000 1.025 45 V CB -1.236 30.800 31.823 0.355 0.000 0.656 45 V HN 0.564 nan 8.190 nan 0.000 0.451 46 T N -0.665 114.032 114.554 0.238 0.000 2.788 46 T HA -0.153 4.196 4.350 -0.001 0.000 0.268 46 T C 1.899 176.681 174.700 0.137 0.000 1.044 46 T CA 1.574 63.782 62.100 0.180 0.000 1.139 46 T CB -0.487 68.443 68.868 0.103 0.000 0.867 46 T HN 0.453 nan 8.240 nan 0.000 0.454 47 A N 1.407 124.287 122.820 0.100 0.000 1.930 47 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 47 A C 2.379 179.928 177.584 -0.058 0.000 1.175 47 A CA 1.527 53.579 52.037 0.024 0.000 0.627 47 A CB -1.178 17.835 19.000 0.022 0.000 0.815 47 A HN 0.736 nan 8.150 nan 0.000 0.443 48 H N -1.754 117.183 119.070 -0.222 0.000 2.456 48 H HA -0.122 4.433 4.556 -0.001 0.000 0.296 48 H C 0.469 175.425 175.328 -0.621 0.000 1.079 48 H CA 1.625 57.323 56.048 -0.583 0.000 1.322 48 H CB 0.027 29.101 29.762 -1.148 0.000 1.388 48 H HN 0.619 nan 8.280 nan 0.000 0.538 49 Y N 0.341 120.625 120.300 -0.026 0.000 2.607 49 Y HA 0.152 4.702 4.550 -0.001 0.000 0.266 49 Y C 2.135 177.974 175.900 -0.102 0.000 1.178 49 Y CA -0.271 57.784 58.100 -0.076 0.000 1.226 49 Y CB 0.372 38.817 38.460 -0.026 0.000 1.144 49 Y HN 0.021 nan 8.280 nan 0.000 0.528 50 K N 0.592 120.991 120.400 -0.002 0.000 2.152 50 K HA -0.191 4.129 4.320 -0.001 0.000 0.206 50 K C 0.305 176.884 176.600 -0.035 0.000 1.048 50 K CA 1.978 58.258 56.287 -0.013 0.000 0.933 50 K CB 0.063 32.543 32.500 -0.034 0.000 0.721 50 K HN 0.190 nan 8.250 nan 0.000 0.447 51 D N 0.193 120.551 120.400 -0.070 0.000 2.388 51 D HA 0.073 4.712 4.640 -0.001 0.000 0.221 51 D C -0.900 175.363 176.300 -0.062 0.000 1.133 51 D CA 0.098 54.060 54.000 -0.064 0.000 0.831 51 D CB 0.727 41.479 40.800 -0.080 0.000 0.962 51 D HN -0.098 nan 8.370 nan 0.000 0.502 52 V N 2.755 122.630 119.914 -0.065 0.000 2.370 52 V HA 0.251 4.371 4.120 -0.001 0.000 0.283 52 V C -1.850 174.186 176.094 -0.096 0.000 1.023 52 V CA -1.439 60.793 62.300 -0.114 0.000 0.857 52 V CB 1.919 33.616 31.823 -0.209 0.000 0.985 52 V HN -0.042 nan 8.190 nan 0.000 0.443 53 P HA 0.130 nan 4.420 nan 0.000 0.249 53 P C 0.158 177.427 177.300 -0.052 0.000 1.686 53 P CA -0.187 62.888 63.100 -0.042 0.000 0.873 53 P CB -0.152 31.543 31.700 -0.009 0.000 1.828 54 I N 1.842 122.353 120.570 -0.098 0.000 2.880 54 I HA -0.076 4.093 4.170 -0.001 0.000 0.296 54 I C 1.903 177.993 176.117 -0.045 0.000 1.220 54 I CA 1.101 62.342 61.300 -0.099 0.000 1.435 54 I CB 0.119 38.029 38.000 -0.150 0.000 1.339 54 I HN 0.189 nan 8.210 nan 0.000 0.583 55 T N 2.085 116.625 114.554 -0.024 0.000 2.955 55 T HA 0.236 4.586 4.350 -0.001 0.000 0.251 55 T C 0.589 175.280 174.700 -0.016 0.000 1.002 55 T CA -0.074 62.020 62.100 -0.010 0.000 0.970 55 T CB 0.743 69.618 68.868 0.012 0.000 1.091 55 T HN 0.417 nan 8.240 nan 0.000 0.495 56 K N 1.061 121.444 120.400 -0.029 0.000 2.542 56 K HA 0.610 4.930 4.320 -0.001 0.000 0.259 56 K C -1.711 174.850 176.600 -0.066 0.000 0.932 56 K CA -0.519 55.741 56.287 -0.045 0.000 0.820 56 K CB 2.933 35.401 32.500 -0.054 0.000 1.345 56 K HN 0.032 nan 8.250 nan 0.000 0.432 57 V N 2.273 122.142 119.914 -0.075 0.000 2.394 57 V HA 0.393 4.513 4.120 -0.001 0.000 0.282 57 V C -0.272 175.678 176.094 -0.240 0.000 1.031 57 V CA -0.883 61.372 62.300 -0.075 0.000 0.881 57 V CB 1.766 33.618 31.823 0.049 0.000 0.982 57 V HN 0.404 nan 8.190 nan 0.000 0.451 58 V N 4.451 124.253 119.914 -0.187 0.000 2.334 58 V HA 0.677 4.797 4.120 -0.001 0.000 0.281 58 V C 0.652 176.673 176.094 -0.122 0.000 1.016 58 V CA -0.299 61.833 62.300 -0.279 0.000 0.832 58 V CB 1.499 33.235 31.823 -0.145 0.000 0.999 58 V HN 0.951 nan 8.190 nan 0.000 0.439 59 G N 4.856 113.539 108.800 -0.195 0.000 2.371 59 G HA2 0.723 4.682 3.960 -0.001 0.000 0.326 59 G HA3 0.723 4.682 3.960 -0.001 0.000 0.326 59 G C -0.664 174.493 174.900 0.428 0.000 1.127 59 G CA -0.663 44.664 45.100 0.379 0.000 0.885 59 G HN 0.625 nan 8.290 nan 0.000 0.477 60 I N 1.183 121.937 120.570 0.308 0.000 2.331 60 I HA 0.178 4.347 4.170 -0.001 0.000 0.292 60 I C 0.653 176.719 176.117 -0.084 0.000 0.998 60 I CA -0.564 60.816 61.300 0.133 0.000 1.267 60 I CB 1.702 39.709 38.000 0.010 0.000 1.386 60 I HN 0.570 nan 8.210 nan 0.000 0.476 61 E N 4.388 124.441 120.200 -0.244 0.000 2.465 61 E HA -0.058 4.292 4.350 -0.001 0.000 0.260 61 E C 0.686 177.096 176.600 -0.317 0.000 0.980 61 E CA 0.198 56.178 56.400 -0.700 0.000 0.927 61 E CB 0.764 30.255 29.700 -0.348 0.000 0.934 61 E HN 0.762 nan 8.360 nan 0.000 0.459 62 S N 4.085 119.592 115.700 -0.321 0.000 2.613 62 S HA 0.090 4.560 4.470 -0.001 0.000 0.235 62 S C 1.512 175.914 174.600 -0.331 0.000 1.073 62 S CA -0.305 57.542 58.200 -0.588 0.000 0.899 62 S CB 0.163 63.181 63.200 -0.303 0.000 0.818 62 S HN 0.582 nan 8.310 nan 0.000 0.484 63 R N 1.142 121.583 120.500 -0.098 0.000 2.193 63 R HA 0.139 4.479 4.340 -0.001 0.000 0.229 63 R C 2.188 178.548 176.300 0.100 0.000 1.110 63 R CA 1.132 57.248 56.100 0.027 0.000 0.988 63 R CB -0.642 29.698 30.300 0.067 0.000 0.871 63 R HN 0.582 nan 8.270 nan 0.000 0.458 64 G N -0.577 108.272 108.800 0.082 0.000 2.679 64 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.212 64 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.212 64 G C 0.816 176.048 174.900 0.554 0.000 1.137 64 G CA 0.095 45.365 45.100 0.283 0.000 0.787 64 G HN 0.161 nan 8.290 nan 0.000 0.534 65 F N 0.843 120.918 119.950 0.208 0.000 2.293 65 F HA 0.234 4.761 4.527 -0.001 0.000 0.297 65 F C 2.494 178.254 175.800 -0.067 0.000 1.089 65 F CA -0.618 57.435 58.000 0.088 0.000 1.377 65 F CB -0.563 38.459 39.000 0.037 0.000 1.051 65 F HN 0.105 nan 8.300 nan 0.000 0.511 66 I N -0.413 120.283 120.570 0.209 0.000 2.072 66 I HA -0.294 3.876 4.170 -0.001 0.000 0.235 66 I C 2.329 178.454 176.117 0.013 0.000 1.058 66 I CA 1.270 62.619 61.300 0.081 0.000 1.320 66 I CB -0.724 37.330 38.000 0.091 0.000 1.047 66 I HN 0.034 nan 8.210 nan 0.000 0.397 67 L N 1.202 122.451 121.223 0.042 0.000 2.478 67 L HA 0.092 4.431 4.340 -0.001 0.000 0.223 67 L C 2.102 178.812 176.870 -0.267 0.000 1.140 67 L CA 1.284 56.072 54.840 -0.086 0.000 0.842 67 L CB -0.761 41.273 42.059 -0.041 0.000 0.953 67 L HN 0.180 nan 8.230 nan 0.000 0.452 68 G N -0.709 107.997 108.800 -0.156 0.000 2.421 68 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.216 68 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.216 68 G C 1.481 176.370 174.900 -0.019 0.000 1.171 68 G CA 0.533 45.634 45.100 0.002 0.000 0.775 68 G HN 0.521 nan 8.290 nan 0.000 0.543 69 G N 0.870 109.451 108.800 -0.365 0.000 2.402 69 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.216 69 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.216 69 G C 1.791 176.589 174.900 -0.170 0.000 1.162 69 G CA 0.722 45.548 45.100 -0.457 0.000 0.777 69 G HN 0.425 nan 8.290 nan 0.000 0.539 70 I N 0.428 120.915 120.570 -0.138 0.000 2.118 70 I HA -0.214 3.956 4.170 -0.001 0.000 0.241 70 I C 2.791 178.877 176.117 -0.052 0.000 1.070 70 I CA 0.809 62.061 61.300 -0.080 0.000 1.327 70 I CB -0.319 37.644 38.000 -0.063 0.000 1.034 70 I HN 0.032 nan 8.210 nan 0.000 0.405 71 V N 0.871 120.745 119.914 -0.067 0.000 2.343 71 V HA -0.297 3.822 4.120 -0.001 0.000 0.247 71 V C 2.668 178.758 176.094 -0.006 0.000 1.051 71 V CA 1.964 64.241 62.300 -0.038 0.000 1.036 71 V CB -0.976 30.796 31.823 -0.085 0.000 0.654 71 V HN 0.512 nan 8.190 nan 0.000 0.451 72 A N -0.024 122.812 122.820 0.027 0.000 1.877 72 A HA -0.283 4.036 4.320 -0.001 0.000 0.216 72 A C 2.213 179.812 177.584 0.026 0.000 1.186 72 A CA 2.144 54.216 52.037 0.059 0.000 0.620 72 A CB -0.822 18.284 19.000 0.176 0.000 0.822 72 A HN 0.598 nan 8.150 nan 0.000 0.443 73 N N -0.531 118.173 118.700 0.007 0.000 2.244 73 N HA -0.133 4.607 4.740 -0.001 0.000 0.183 73 N C 1.999 177.508 175.510 -0.002 0.000 1.016 73 N CA 1.382 54.430 53.050 -0.004 0.000 0.866 73 N CB -0.031 38.442 38.487 -0.023 0.000 0.980 73 N HN 0.436 nan 8.380 nan 0.000 0.430 74 S N 0.555 116.254 115.700 -0.001 0.000 2.368 74 S HA 0.062 4.532 4.470 -0.001 0.000 0.224 74 S C 1.946 176.554 174.600 0.012 0.000 1.029 74 S CA 0.503 58.707 58.200 0.007 0.000 0.988 74 S CB -0.062 63.146 63.200 0.013 0.000 0.838 74 S HN 0.304 nan 8.310 nan 0.000 0.462 75 L N 0.502 121.732 121.223 0.012 0.000 2.478 75 L HA 0.187 4.527 4.340 -0.001 0.000 0.223 75 L C 1.646 178.518 176.870 0.004 0.000 1.140 75 L CA 0.558 55.404 54.840 0.010 0.000 0.842 75 L CB -0.623 41.437 42.059 0.001 0.000 0.953 75 L HN 0.568 nan 8.230 nan 0.000 0.452 76 G N 1.018 109.821 108.800 0.005 0.000 2.160 76 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.244 76 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.244 76 G C 0.072 174.974 174.900 0.003 0.000 1.022 76 G CA 0.248 45.350 45.100 0.003 0.000 0.741 76 G HN 0.295 nan 8.290 nan 0.000 0.508 77 V N -2.521 117.398 119.914 0.007 0.000 3.074 77 V HA 1.011 5.131 4.120 -0.001 0.000 0.314 77 V C 0.902 177.011 176.094 0.026 0.000 1.117 77 V CA -0.316 61.989 62.300 0.007 0.000 1.014 77 V CB 1.672 33.492 31.823 -0.006 0.000 1.057 77 V HN 1.359 nan 8.190 nan 0.000 0.438 78 G N 0.698 109.510 108.800 0.022 0.000 2.594 78 G HA2 0.439 4.399 3.960 -0.001 0.000 0.243 78 G HA3 0.439 4.399 3.960 -0.001 0.000 0.243 78 G C -1.117 173.824 174.900 0.069 0.000 1.229 78 G CA -0.194 44.931 45.100 0.042 0.000 0.843 78 G HN 0.984 nan 8.290 nan 0.000 0.578 79 F N 1.372 121.292 119.950 -0.050 0.000 2.436 79 F HA 0.606 5.133 4.527 -0.001 0.000 0.340 79 F C -0.445 175.316 175.800 -0.065 0.000 1.113 79 F CA -0.778 57.185 58.000 -0.062 0.000 1.022 79 F CB 2.033 40.977 39.000 -0.093 0.000 1.128 79 F HN 0.294 nan 8.300 nan 0.000 0.466 80 V N 5.613 125.002 119.914 -0.876 0.000 2.487 80 V HA 0.704 4.823 4.120 -0.001 0.000 0.298 80 V C -0.282 175.335 176.094 -0.795 0.000 1.028 80 V CA -0.842 61.116 62.300 -0.569 0.000 0.860 80 V CB 1.400 33.040 31.823 -0.305 0.000 0.991 80 V HN 0.993 nan 8.190 nan 0.000 0.427 81 A N 5.305 127.924 122.820 -0.335 0.000 2.301 81 A HA 0.773 5.092 4.320 -0.001 0.000 0.298 81 A C -0.697 176.934 177.584 0.077 0.000 1.185 81 A CA -0.323 51.683 52.037 -0.052 0.000 0.830 81 A CB 0.580 19.615 19.000 0.059 0.000 1.112 81 A HN 0.904 nan 8.150 nan 0.000 0.508 82 L N 4.605 125.941 121.223 0.187 0.000 2.280 82 L HA 0.692 5.032 4.340 -0.001 0.000 0.287 82 L C 0.201 177.194 176.870 0.204 0.000 1.023 82 L CA -0.501 54.414 54.840 0.126 0.000 0.819 82 L CB 0.535 42.630 42.059 0.061 0.000 1.212 82 L HN 0.972 nan 8.230 nan 0.000 0.420 83 R N 2.659 123.262 120.500 0.172 0.000 2.922 83 R HA 0.627 4.967 4.340 -0.001 0.000 0.256 83 R C -1.047 175.324 176.300 0.118 0.000 1.138 83 R CA -1.265 54.935 56.100 0.167 0.000 0.995 83 R CB 0.735 31.183 30.300 0.247 0.000 1.226 83 R HN 0.168 nan 8.270 nan 0.000 0.481 84 K N 1.095 121.555 120.400 0.099 0.000 2.448 84 K HA 0.215 4.534 4.320 -0.001 0.000 0.278 84 K C -0.138 176.507 176.600 0.076 0.000 1.009 84 K CA 0.505 56.843 56.287 0.085 0.000 0.995 84 K CB 0.667 33.204 32.500 0.062 0.000 0.917 84 K HN 0.715 nan 8.250 nan 0.000 0.481 85 A N 2.008 124.867 122.820 0.066 0.000 2.586 85 A HA 0.354 4.673 4.320 -0.001 0.000 0.231 85 A C 1.400 179.010 177.584 0.044 0.000 1.055 85 A CA 0.920 52.988 52.037 0.052 0.000 0.756 85 A CB -0.712 18.312 19.000 0.040 0.000 0.988 85 A HN 1.059 nan 8.150 nan 0.000 0.509 86 G N 1.208 110.033 108.800 0.041 0.000 2.176 86 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.253 86 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.253 86 G C 0.786 175.712 174.900 0.043 0.000 0.979 86 G CA 0.931 46.053 45.100 0.036 0.000 0.641 86 G HN 0.843 nan 8.290 nan 0.000 0.530 87 K N -0.715 119.718 120.400 0.056 0.000 2.287 87 K HA 0.378 4.698 4.320 -0.001 0.000 0.199 87 K C 1.024 177.663 176.600 0.066 0.000 1.061 87 K CA 0.052 56.378 56.287 0.065 0.000 0.976 87 K CB 0.382 32.934 32.500 0.086 0.000 0.898 87 K HN 0.340 nan 8.250 nan 0.000 0.492 88 L N 4.396 125.659 121.223 0.066 0.000 2.319 88 L HA 0.220 4.559 4.340 -0.001 0.000 0.280 88 L C -1.918 174.978 176.870 0.042 0.000 1.099 88 L CA -1.884 52.990 54.840 0.058 0.000 0.828 88 L CB 0.330 42.424 42.059 0.059 0.000 1.150 88 L HN 0.046 nan 8.230 nan 0.000 0.442 89 P HA 0.404 nan 4.420 nan 0.000 0.279 89 P C 0.099 177.413 177.300 0.024 0.000 1.276 89 P CA 0.043 63.160 63.100 0.028 0.000 0.801 89 P CB 1.090 32.806 31.700 0.026 0.000 1.127 90 G N 0.441 109.253 108.800 0.020 0.000 2.796 90 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.226 90 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.226 90 G C -0.967 173.943 174.900 0.017 0.000 1.381 90 G CA -0.536 44.575 45.100 0.017 0.000 0.867 90 G HN 0.623 nan 8.290 nan 0.000 0.552 91 D N -0.121 120.287 120.400 0.014 0.000 2.425 91 D HA 0.440 5.079 4.640 -0.001 0.000 0.247 91 D C 0.578 176.887 176.300 0.015 0.000 1.147 91 D CA 0.459 54.467 54.000 0.013 0.000 0.879 91 D CB 1.454 42.260 40.800 0.011 0.000 1.179 91 D HN 0.542 nan 8.370 nan 0.000 0.456 92 V N 1.846 121.769 119.914 0.016 0.000 3.078 92 V HA 0.328 4.448 4.120 -0.001 0.000 0.311 92 V C -0.078 176.026 176.094 0.017 0.000 1.138 92 V CA -0.847 61.464 62.300 0.018 0.000 1.007 92 V CB 2.523 34.362 31.823 0.025 0.000 1.045 92 V HN 0.674 nan 8.190 nan 0.000 0.432 93 C N 3.704 123.014 119.300 0.016 0.000 2.366 93 C HA 0.815 5.275 4.460 -0.001 0.000 0.345 93 C C -0.063 174.941 174.990 0.023 0.000 1.209 93 C CA -0.896 58.130 59.018 0.015 0.000 2.050 93 C CB 1.076 28.820 27.740 0.008 0.000 2.359 93 C HN 0.932 nan 8.230 nan 0.000 0.527 94 K N 1.060 121.476 120.400 0.026 0.000 2.444 94 K HA 0.809 5.129 4.320 -0.001 0.000 0.252 94 K C -1.274 175.352 176.600 0.044 0.000 0.993 94 K CA -0.441 55.870 56.287 0.039 0.000 0.847 94 K CB 1.316 33.839 32.500 0.038 0.000 1.340 94 K HN 0.725 nan 8.250 nan 0.000 0.446 95 C N 0.911 120.253 119.300 0.069 0.000 3.094 95 C HA 0.428 4.888 4.460 -0.001 0.000 0.414 95 C C -1.080 174.006 174.990 0.161 0.000 0.993 95 C CA -0.129 58.942 59.018 0.088 0.000 1.217 95 C CB 0.686 28.465 27.740 0.065 0.000 1.603 95 C HN 0.953 nan 8.230 nan 0.000 0.564 96 T N 2.955 117.591 114.554 0.136 0.000 2.837 96 T HA 0.842 5.192 4.350 -0.001 0.000 0.285 96 T C -0.522 174.293 174.700 0.191 0.000 0.984 96 T CA -0.329 61.845 62.100 0.124 0.000 1.049 96 T CB 1.275 70.159 68.868 0.026 0.000 0.947 96 T HN 1.251 nan 8.240 nan 0.000 0.472 97 F N -0.876 119.065 119.950 -0.015 0.000 2.950 97 F HA 0.833 5.359 4.527 -0.001 0.000 0.327 97 F C -1.687 174.098 175.800 -0.025 0.000 1.197 97 F CA -1.280 56.708 58.000 -0.021 0.000 0.954 97 F CB 1.185 40.170 39.000 -0.026 0.000 1.442 97 F HN 0.387 nan 8.300 nan 0.000 0.509 98 D N 1.452 121.842 120.400 -0.017 0.000 2.879 98 D HA 0.494 5.134 4.640 -0.001 0.000 0.236 98 D C -0.985 175.380 176.300 0.108 0.000 1.171 98 D CA -0.222 53.707 54.000 -0.119 0.000 0.868 98 D CB 2.562 43.334 40.800 -0.047 0.000 1.598 98 D HN 0.661 nan 8.370 nan 0.000 0.497 99 M N -1.085 118.514 119.600 -0.001 0.000 2.819 99 M HA 0.447 4.927 4.480 -0.001 0.000 0.300 99 M C 1.261 177.498 176.300 -0.105 0.000 1.237 99 M CA -0.667 54.645 55.300 0.020 0.000 0.813 99 M CB 0.879 33.518 32.600 0.065 0.000 1.755 99 M HN 0.215 nan 8.290 nan 0.000 0.484 100 E N 0.109 120.201 120.200 -0.181 0.000 2.136 100 E HA -0.219 4.130 4.350 -0.001 0.000 0.202 100 E C -0.013 176.546 176.600 -0.069 0.000 1.019 100 E CA 2.325 58.635 56.400 -0.150 0.000 0.819 100 E CB -0.087 29.517 29.700 -0.161 0.000 0.739 100 E HN 0.759 nan 8.360 nan 0.000 0.458 101 Y N -2.395 117.916 120.300 0.019 0.000 2.672 101 Y HA 0.614 5.164 4.550 -0.001 0.000 0.272 101 Y C -0.290 175.590 175.900 -0.034 0.000 1.055 101 Y CA -0.161 57.932 58.100 -0.010 0.000 1.151 101 Y CB -0.250 38.200 38.460 -0.016 0.000 1.190 101 Y HN -0.035 nan 8.280 nan 0.000 0.574 102 Q N -0.125 119.703 119.800 0.047 0.000 2.507 102 Q HA 0.696 5.036 4.340 -0.001 0.000 0.248 102 Q C -1.628 174.314 176.000 -0.097 0.000 0.941 102 Q CA -0.457 55.345 55.803 -0.001 0.000 1.003 102 Q CB 0.346 29.097 28.738 0.021 0.000 1.517 102 Q HN 0.835 nan 8.270 nan 0.000 0.443 103 K N -0.512 119.833 120.400 -0.092 0.000 2.156 103 K HA 0.935 5.254 4.320 -0.001 0.000 0.254 103 K C 1.070 177.577 176.600 -0.155 0.000 0.950 103 K CA -0.011 56.202 56.287 -0.123 0.000 0.849 103 K CB 1.352 33.810 32.500 -0.071 0.000 1.100 103 K HN 2.554 nan 8.250 nan 0.000 0.434 104 G N -1.177 107.504 108.800 -0.199 0.000 2.171 104 G HA2 0.176 4.135 3.960 -0.001 0.000 0.238 104 G HA3 0.176 4.135 3.960 -0.001 0.000 0.238 104 G C 0.345 175.093 174.900 -0.252 0.000 1.039 104 G CA 0.452 45.442 45.100 -0.183 0.000 0.759 104 G HN 2.006 nan 8.290 nan 0.000 0.501 105 V N -0.461 119.161 119.914 -0.487 0.000 2.732 105 V HA 0.854 4.973 4.120 -0.001 0.000 0.297 105 V C 0.721 176.598 176.094 -0.362 0.000 1.060 105 V CA 0.643 62.618 62.300 -0.541 0.000 1.038 105 V CB 1.314 32.534 31.823 -1.005 0.000 1.003 105 V HN 0.537 nan 8.190 nan 0.000 0.481 106 T N 5.982 120.484 114.554 -0.086 0.000 2.881 106 T HA 0.667 5.016 4.350 -0.001 0.000 0.291 106 T C -0.334 174.461 174.700 0.159 0.000 0.990 106 T CA 0.043 62.184 62.100 0.069 0.000 0.976 106 T CB 0.905 69.790 68.868 0.029 0.000 0.970 106 T HN 0.873 nan 8.240 nan 0.000 0.438 107 I N 0.246 120.959 120.570 0.237 0.000 2.607 107 I HA 0.819 4.989 4.170 -0.001 0.000 0.305 107 I C -0.353 175.826 176.117 0.104 0.000 0.995 107 I CA -0.951 60.453 61.300 0.175 0.000 1.148 107 I CB 1.854 39.950 38.000 0.161 0.000 1.323 107 I HN 0.467 nan 8.210 nan 0.000 0.461 108 E N 3.030 123.280 120.200 0.084 0.000 2.393 108 E HA 0.725 5.074 4.350 -0.001 0.000 0.273 108 E C -1.618 175.014 176.600 0.053 0.000 0.918 108 E CA -1.005 55.432 56.400 0.061 0.000 0.773 108 E CB 3.457 33.192 29.700 0.058 0.000 1.275 108 E HN 0.468 nan 8.360 nan 0.000 0.451 109 V N 1.070 121.005 119.914 0.034 0.000 3.012 109 V HA 0.195 4.315 4.120 -0.001 0.000 0.307 109 V C -1.499 174.605 176.094 0.016 0.000 1.166 109 V CA -0.548 61.764 62.300 0.021 0.000 0.974 109 V CB 2.225 34.049 31.823 0.001 0.000 1.040 109 V HN 0.646 nan 8.190 nan 0.000 0.428 110 Q N 3.740 123.547 119.800 0.011 0.000 2.297 110 Q HA 0.223 4.563 4.340 -0.001 0.000 0.267 110 Q C 0.813 176.815 176.000 0.003 0.000 1.006 110 Q CA -0.043 55.766 55.803 0.010 0.000 0.896 110 Q CB 1.236 29.980 28.738 0.009 0.000 1.186 110 Q HN 0.627 nan 8.270 nan 0.000 0.392 111 K N 2.310 122.714 120.400 0.005 0.000 2.044 111 K HA -0.265 4.054 4.320 -0.001 0.000 0.210 111 K C 1.883 178.484 176.600 0.002 0.000 1.049 111 K CA 1.979 58.268 56.287 0.003 0.000 0.927 111 K CB -0.087 32.416 32.500 0.005 0.000 0.713 111 K HN 0.567 nan 8.250 nan 0.000 0.443 112 R N 0.800 121.303 120.500 0.004 0.000 2.193 112 R HA -0.100 4.240 4.340 -0.001 0.000 0.229 112 R C 1.609 177.911 176.300 0.003 0.000 1.110 112 R CA 1.088 57.192 56.100 0.006 0.000 0.988 112 R CB -0.122 30.183 30.300 0.008 0.000 0.871 112 R HN 0.130 nan 8.270 nan 0.000 0.458 113 Q N 0.608 120.405 119.800 -0.005 0.000 2.378 113 Q HA 0.203 4.542 4.340 -0.001 0.000 0.205 113 Q C 0.339 176.329 176.000 -0.017 0.000 0.954 113 Q CA 0.689 56.483 55.803 -0.015 0.000 0.901 113 Q CB 0.300 29.019 28.738 -0.031 0.000 0.981 113 Q HN 0.394 nan 8.270 nan 0.000 0.483 114 L N -1.349 119.867 121.223 -0.011 0.000 2.393 114 L HA 0.808 5.147 4.340 -0.001 0.000 0.260 114 L C 0.009 176.877 176.870 -0.003 0.000 1.002 114 L CA -0.847 53.987 54.840 -0.010 0.000 0.818 114 L CB 2.467 44.513 42.059 -0.022 0.000 1.369 114 L HN -0.024 nan 8.230 nan 0.000 0.412 115 G N 0.027 108.826 108.800 -0.002 0.000 2.548 115 G HA2 0.423 4.383 3.960 -0.001 0.000 0.301 115 G HA3 0.423 4.383 3.960 -0.001 0.000 0.301 115 G C -2.727 172.138 174.900 -0.058 0.000 1.349 115 G CA -0.466 44.622 45.100 -0.021 0.000 0.792 115 G HN 0.307 nan 8.290 nan 0.000 0.481 116 P HA -0.140 nan 4.420 nan 0.000 0.219 116 P C 0.808 177.974 177.300 -0.223 0.000 1.146 116 P CA 1.161 64.138 63.100 -0.205 0.000 0.808 116 P CB 0.026 31.557 31.700 -0.282 0.000 0.779 117 H N -0.797 118.276 119.070 0.005 0.000 2.547 117 H HA 0.097 4.653 4.556 -0.001 0.000 0.272 117 H C 0.474 175.808 175.328 0.009 0.000 0.989 117 H CA 0.422 56.475 56.048 0.007 0.000 1.214 117 H CB -0.268 29.496 29.762 0.003 0.000 1.389 117 H HN 0.260 nan 8.280 nan 0.000 0.577 118 D N 1.188 121.640 120.400 0.086 0.000 2.304 118 D HA 0.148 4.788 4.640 -0.001 0.000 0.247 118 D C 0.028 176.362 176.300 0.057 0.000 1.089 118 D CA -0.101 53.935 54.000 0.060 0.000 0.910 118 D CB 2.614 43.434 40.800 0.033 0.000 1.199 118 D HN -0.153 nan 8.370 nan 0.000 0.426 119 V N 2.607 122.557 119.914 0.060 0.000 2.349 119 V HA 0.176 4.295 4.120 -0.001 0.000 0.284 119 V C 0.239 176.376 176.094 0.071 0.000 1.014 119 V CA -0.764 61.593 62.300 0.096 0.000 0.826 119 V CB 1.683 33.556 31.823 0.084 0.000 1.009 119 V HN 0.231 nan 8.190 nan 0.000 0.431 120 V N 6.049 126.024 119.914 0.102 0.000 2.481 120 V HA 0.424 4.544 4.120 -0.001 0.000 0.286 120 V C -0.211 175.935 176.094 0.085 0.000 1.042 120 V CA -0.578 61.757 62.300 0.057 0.000 0.928 120 V CB 1.818 33.657 31.823 0.027 0.000 0.986 120 V HN 0.649 nan 8.190 nan 0.000 0.462 121 L N 6.598 127.812 121.223 -0.014 0.000 2.297 121 L HA 0.488 4.827 4.340 -0.001 0.000 0.277 121 L C -0.488 176.381 176.870 -0.002 0.000 1.040 121 L CA 0.176 54.981 54.840 -0.058 0.000 0.867 121 L CB 0.615 42.518 42.059 -0.260 0.000 1.244 121 L HN 0.552 nan 8.230 nan 0.000 0.433 122 L N 5.501 126.749 121.223 0.041 0.000 2.360 122 L HA 0.290 4.630 4.340 -0.001 0.000 0.276 122 L C -0.416 176.508 176.870 0.090 0.000 1.121 122 L CA -0.082 54.782 54.840 0.039 0.000 0.845 122 L CB 0.283 42.349 42.059 0.012 0.000 1.143 122 L HN 0.638 nan 8.230 nan 0.000 0.452 123 H N 4.169 123.254 119.070 0.025 0.000 2.600 123 H HA 0.439 4.994 4.556 -0.001 0.000 0.357 123 H C -1.828 173.544 175.328 0.072 0.000 1.106 123 H CA -0.555 55.527 56.048 0.056 0.000 1.193 123 H CB 2.224 32.038 29.762 0.087 0.000 1.594 123 H HN 0.535 nan 8.280 nan 0.000 0.526 124 D N 1.896 121.819 120.400 -0.796 0.000 2.583 124 D HA 0.062 4.701 4.640 -0.001 0.000 0.248 124 D C 0.566 176.505 176.300 -0.602 0.000 1.209 124 D CA -0.316 53.382 54.000 -0.504 0.000 0.848 124 D CB 1.942 42.611 40.800 -0.218 0.000 1.431 124 D HN 0.687 nan 8.370 nan 0.000 0.436 125 D N 0.013 120.271 120.400 -0.237 0.000 2.103 125 D HA -0.050 4.589 4.640 -0.001 0.000 0.199 125 D C 0.429 176.690 176.300 -0.065 0.000 0.978 125 D CA 0.917 54.861 54.000 -0.094 0.000 0.829 125 D CB 0.131 40.940 40.800 0.015 0.000 0.981 125 D HN 0.085 nan 8.370 nan 0.000 0.464 126 V N 0.890 120.767 119.914 -0.063 0.000 2.588 126 V HA 0.308 4.428 4.120 -0.001 0.000 0.304 126 V C -0.908 175.150 176.094 -0.060 0.000 1.042 126 V CA -1.117 61.171 62.300 -0.020 0.000 0.877 126 V CB 2.237 34.054 31.823 -0.010 0.000 0.996 126 V HN 0.174 nan 8.190 nan 0.000 0.425 127 L N 5.140 126.323 121.223 -0.067 0.000 2.264 127 L HA 0.833 5.173 4.340 -0.001 0.000 0.287 127 L C 0.347 177.174 176.870 -0.071 0.000 1.039 127 L CA 0.558 55.346 54.840 -0.087 0.000 0.829 127 L CB 0.593 42.588 42.059 -0.107 0.000 1.211 127 L HN 0.750 nan 8.230 nan 0.000 0.427 128 A N 3.292 126.074 122.820 -0.063 0.000 3.152 128 A HA 0.249 4.568 4.320 -0.001 0.000 0.206 128 A C 1.618 179.173 177.584 -0.048 0.000 2.224 128 A CA 0.829 52.837 52.037 -0.049 0.000 1.378 128 A CB -0.689 18.278 19.000 -0.055 0.000 1.222 128 A HN 0.743 nan 8.150 nan 0.000 0.419 129 T N -3.553 110.974 114.554 -0.045 0.000 2.857 129 T HA 0.341 4.690 4.350 -0.001 0.000 0.266 129 T C 1.440 176.117 174.700 -0.038 0.000 1.048 129 T CA 1.835 63.915 62.100 -0.033 0.000 1.139 129 T CB -0.188 68.668 68.868 -0.020 0.000 0.874 129 T HN 2.172 nan 8.240 nan 0.000 0.455 130 G N -0.255 108.515 108.800 -0.051 0.000 2.184 130 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.206 130 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.206 130 G C 1.042 175.896 174.900 -0.076 0.000 0.995 130 G CA 0.092 45.152 45.100 -0.066 0.000 0.651 130 G HN 0.885 nan 8.290 nan 0.000 0.511 131 G N 0.161 108.936 108.800 -0.043 0.000 2.402 131 G HA2 0.025 3.985 3.960 -0.001 0.000 0.216 131 G HA3 0.025 3.985 3.960 -0.001 0.000 0.216 131 G C 1.641 176.387 174.900 -0.256 0.000 1.162 131 G CA 2.429 47.520 45.100 -0.015 0.000 0.777 131 G HN 0.592 nan 8.290 nan 0.000 0.539 132 T N 1.226 115.575 114.554 -0.341 0.000 2.746 132 T HA -0.021 4.328 4.350 -0.001 0.000 0.267 132 T C 2.401 176.785 174.700 -0.526 0.000 1.039 132 T CA 0.824 62.468 62.100 -0.761 0.000 1.142 132 T CB -0.173 68.486 68.868 -0.348 0.000 0.866 132 T HN 0.120 nan 8.240 nan 0.000 0.444 133 L N 0.085 121.136 121.223 -0.287 0.000 2.109 133 L HA 0.012 4.352 4.340 -0.001 0.000 0.207 133 L C 2.377 179.140 176.870 -0.179 0.000 1.086 133 L CA 0.611 55.331 54.840 -0.200 0.000 0.760 133 L CB -0.368 41.611 42.059 -0.133 0.000 0.910 133 L HN 0.207 nan 8.230 nan 0.000 0.437 134 L N -0.038 121.084 121.223 -0.168 0.000 2.046 134 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 134 L C 2.602 179.390 176.870 -0.138 0.000 1.077 134 L CA 1.964 56.733 54.840 -0.119 0.000 0.747 134 L CB -0.564 41.446 42.059 -0.080 0.000 0.896 134 L HN 0.160 nan 8.230 nan 0.000 0.432 135 A N -0.838 121.844 122.820 -0.230 0.000 1.969 135 A HA -0.064 4.255 4.320 -0.001 0.000 0.218 135 A C 2.410 179.880 177.584 -0.191 0.000 1.169 135 A CA 1.535 53.440 52.037 -0.220 0.000 0.635 135 A CB -0.970 17.767 19.000 -0.439 0.000 0.810 135 A HN 0.538 nan 8.150 nan 0.000 0.445 136 A N 0.110 122.791 122.820 -0.231 0.000 1.898 136 A HA -0.032 4.288 4.320 -0.001 0.000 0.216 136 A C 2.067 179.595 177.584 -0.094 0.000 1.181 136 A CA 1.390 53.336 52.037 -0.153 0.000 0.620 136 A CB -0.563 18.344 19.000 -0.154 0.000 0.819 136 A HN 0.495 nan 8.150 nan 0.000 0.442 137 I N -0.167 120.349 120.570 -0.090 0.000 2.286 137 I HA -0.263 3.906 4.170 -0.001 0.000 0.248 137 I C 2.402 178.490 176.117 -0.050 0.000 1.115 137 I CA 1.548 62.811 61.300 -0.061 0.000 1.392 137 I CB -0.537 37.428 38.000 -0.059 0.000 1.065 137 I HN 0.435 nan 8.210 nan 0.000 0.418 138 E N 0.945 121.114 120.200 -0.051 0.000 2.077 138 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 138 E C 2.372 178.956 176.600 -0.027 0.000 0.989 138 E CA 1.047 57.427 56.400 -0.033 0.000 0.800 138 E CB -0.143 29.542 29.700 -0.025 0.000 0.746 138 E HN 0.479 nan 8.360 nan 0.000 0.452 139 L N 0.614 121.818 121.223 -0.032 0.000 2.012 139 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 139 L C 2.626 179.483 176.870 -0.022 0.000 1.073 139 L CA 1.134 55.961 54.840 -0.021 0.000 0.748 139 L CB -0.350 41.696 42.059 -0.023 0.000 0.891 139 L HN 0.347 nan 8.230 nan 0.000 0.431 140 C N -0.362 118.920 119.300 -0.030 0.000 2.429 140 C HA -0.166 4.294 4.460 -0.001 0.000 0.277 140 C C 2.555 177.531 174.990 -0.024 0.000 1.262 140 C CA 0.649 59.650 59.018 -0.027 0.000 1.733 140 C CB -0.853 26.870 27.740 -0.028 0.000 2.010 140 C HN 0.515 nan 8.230 nan 0.000 0.483 141 E N 0.278 120.463 120.200 -0.025 0.000 2.110 141 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 141 E C 2.111 178.699 176.600 -0.020 0.000 0.988 141 E CA 1.647 58.033 56.400 -0.024 0.000 0.804 141 E CB -0.195 29.490 29.700 -0.025 0.000 0.745 141 E HN 0.602 nan 8.360 nan 0.000 0.458 142 T N 0.406 114.950 114.554 -0.017 0.000 2.915 142 T HA -0.080 4.270 4.350 -0.001 0.000 0.269 142 T C 1.767 176.459 174.700 -0.013 0.000 1.071 142 T CA 1.001 63.093 62.100 -0.012 0.000 1.132 142 T CB -0.049 68.815 68.868 -0.006 0.000 0.878 142 T HN 0.200 nan 8.240 nan 0.000 0.479 143 A N 0.250 123.062 122.820 -0.014 0.000 2.206 143 A HA 0.501 4.820 4.320 -0.001 0.000 0.211 143 A C 2.005 179.577 177.584 -0.019 0.000 1.158 143 A CA 1.073 53.101 52.037 -0.014 0.000 0.761 143 A CB -0.528 18.464 19.000 -0.015 0.000 0.801 143 A HN 0.660 nan 8.150 nan 0.000 0.473 144 G N -2.172 106.614 108.800 -0.025 0.000 2.255 144 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.196 144 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.196 144 G C 0.164 175.039 174.900 -0.042 0.000 0.998 144 G CA -0.105 44.974 45.100 -0.036 0.000 0.656 144 G HN 0.687 nan 8.290 nan 0.000 0.490 145 V N 2.341 122.237 119.914 -0.031 0.000 2.585 145 V HA 0.255 4.374 4.120 -0.001 0.000 0.296 145 V C 0.975 177.054 176.094 -0.025 0.000 1.035 145 V CA 0.196 62.482 62.300 -0.024 0.000 1.084 145 V CB 1.058 32.873 31.823 -0.013 0.000 0.953 145 V HN 0.345 nan 8.190 nan 0.000 0.483 146 K N 6.154 126.540 120.400 -0.023 0.000 2.350 146 K HA 0.176 4.495 4.320 -0.001 0.000 0.279 146 K C -1.670 174.917 176.600 -0.022 0.000 1.027 146 K CA -1.267 55.006 56.287 -0.023 0.000 0.969 146 K CB 0.597 33.086 32.500 -0.019 0.000 0.954 146 K HN 0.348 nan 8.250 nan 0.000 0.474 147 P HA -0.240 nan 4.420 nan 0.000 0.216 147 P C 0.157 177.421 177.300 -0.060 0.000 1.154 147 P CA 1.477 64.552 63.100 -0.042 0.000 0.865 147 P CB 0.223 31.900 31.700 -0.038 0.000 0.789 148 E N -1.449 118.721 120.200 -0.049 0.000 2.418 148 E HA -0.073 4.276 4.350 -0.001 0.000 0.197 148 E C 0.760 177.321 176.600 -0.066 0.000 1.026 148 E CA 0.645 57.005 56.400 -0.066 0.000 0.862 148 E CB -0.905 28.776 29.700 -0.031 0.000 0.799 148 E HN 0.300 nan 8.360 nan 0.000 0.518 149 N N 0.473 119.166 118.700 -0.013 0.000 2.320 149 N HA 0.199 4.939 4.740 -0.001 0.000 0.237 149 N C -0.637 174.939 175.510 0.110 0.000 1.129 149 N CA 0.085 53.186 53.050 0.086 0.000 0.854 149 N CB 0.599 39.138 38.487 0.086 0.000 1.083 149 N HN 0.186 nan 8.380 nan 0.000 0.504 150 I N 0.631 121.180 120.570 -0.036 0.000 2.433 150 I HA 0.320 4.489 4.170 -0.001 0.000 0.292 150 I C -1.027 175.014 176.117 -0.127 0.000 1.001 150 I CA -0.797 60.510 61.300 0.012 0.000 1.119 150 I CB 1.221 39.205 38.000 -0.026 0.000 1.289 150 I HN -0.120 nan 8.210 nan 0.000 0.438 151 Y N 5.720 126.051 120.300 0.051 0.000 2.462 151 Y HA 0.615 5.165 4.550 -0.000 0.000 0.346 151 Y C -0.206 175.747 175.900 0.089 0.000 0.976 151 Y CA -0.769 57.402 58.100 0.119 0.000 1.044 151 Y CB 1.962 40.544 38.460 0.204 0.000 1.230 151 Y HN 0.280 nan 8.280 nan 0.000 0.455 152 I N 2.594 123.318 120.570 0.257 0.000 2.474 152 I HA 0.388 4.558 4.170 -0.001 0.000 0.294 152 I C -0.940 175.316 176.117 0.231 0.000 1.005 152 I CA -0.754 60.646 61.300 0.166 0.000 1.113 152 I CB 2.090 40.131 38.000 0.069 0.000 1.289 152 I HN 0.610 nan 8.210 nan 0.000 0.436 153 N N 5.156 123.958 118.700 0.170 0.000 2.260 153 N HA 0.702 5.442 4.740 -0.001 0.000 0.293 153 N C -1.485 174.030 175.510 0.009 0.000 1.058 153 N CA -0.538 52.625 53.050 0.189 0.000 0.824 153 N CB 2.166 40.873 38.487 0.366 0.000 1.551 153 N HN 0.436 nan 8.380 nan 0.000 0.475 154 V N 1.620 121.481 119.914 -0.087 0.000 3.007 154 V HA 0.543 4.662 4.120 -0.001 0.000 0.311 154 V C 0.381 176.397 176.094 -0.130 0.000 1.120 154 V CA -0.864 61.330 62.300 -0.176 0.000 0.980 154 V CB 1.584 33.306 31.823 -0.167 0.000 1.033 154 V HN 0.637 nan 8.190 nan 0.000 0.429 155 L N 2.229 123.418 121.223 -0.057 0.000 2.044 155 L HA 0.362 4.701 4.340 -0.001 0.000 0.205 155 L C 0.320 177.185 176.870 -0.008 0.000 1.075 155 L CA 1.703 56.545 54.840 0.004 0.000 0.747 155 L CB -0.458 41.648 42.059 0.080 0.000 0.903 155 L HN 0.858 nan 8.230 nan 0.000 0.435 156 Y N 0.219 120.421 120.300 -0.162 0.000 2.391 156 Y HA 0.451 5.001 4.550 -0.001 0.000 0.341 156 Y C -0.689 175.112 175.900 -0.164 0.000 0.965 156 Y CA -1.158 56.835 58.100 -0.179 0.000 1.067 156 Y CB 1.036 39.402 38.460 -0.157 0.000 1.199 156 Y HN 0.167 nan 8.280 nan 0.000 0.450 157 E N 6.809 126.651 120.200 -0.597 0.000 2.165 157 E HA 0.388 4.738 4.350 -0.001 0.000 0.266 157 E C -1.252 175.022 176.600 -0.543 0.000 0.889 157 E CA -0.611 55.529 56.400 -0.434 0.000 0.756 157 E CB 0.821 30.338 29.700 -0.304 0.000 1.131 157 E HN 0.759 nan 8.360 nan 0.000 0.411 158 I N 5.473 125.855 120.570 -0.312 0.000 2.224 158 I HA 0.047 4.217 4.170 -0.001 0.000 0.293 158 I C 1.024 177.061 176.117 -0.133 0.000 1.155 158 I CA 0.008 61.189 61.300 -0.198 0.000 1.297 158 I CB 0.344 38.318 38.000 -0.043 0.000 1.487 158 I HN 0.655 nan 8.210 nan 0.000 0.564 159 E N 3.622 123.734 120.200 -0.147 0.000 2.273 159 E HA -0.265 4.084 4.350 -0.001 0.000 0.198 159 E C 2.257 178.824 176.600 -0.055 0.000 1.002 159 E CA 1.211 57.555 56.400 -0.094 0.000 0.828 159 E CB 0.081 29.729 29.700 -0.086 0.000 0.747 159 E HN 0.842 nan 8.360 nan 0.000 0.491 160 A N 1.364 124.159 122.820 -0.042 0.000 1.892 160 A HA -0.181 4.139 4.320 -0.001 0.000 0.218 160 A C 2.057 179.631 177.584 -0.016 0.000 1.188 160 A CA 1.219 53.245 52.037 -0.019 0.000 0.631 160 A CB -0.606 18.393 19.000 -0.002 0.000 0.822 160 A HN 0.203 nan 8.150 nan 0.000 0.447 161 L N -0.082 121.129 121.223 -0.020 0.000 2.627 161 L HA 0.001 4.341 4.340 -0.001 0.000 0.233 161 L C 0.387 177.243 176.870 -0.024 0.000 1.144 161 L CA 0.546 55.376 54.840 -0.017 0.000 0.892 161 L CB -0.720 41.330 42.059 -0.015 0.000 1.039 161 L HN 0.593 nan 8.230 nan 0.000 0.442 162 K N -0.396 119.986 120.400 -0.031 0.000 3.540 162 K HA -0.235 4.085 4.320 -0.001 0.000 0.274 162 K C 0.902 177.482 176.600 -0.034 0.000 0.890 162 K CA 0.432 56.700 56.287 -0.032 0.000 0.701 162 K CB -2.300 30.186 32.500 -0.022 0.000 1.523 162 K HN 0.374 nan 8.250 nan 0.000 0.450 163 G N 0.963 109.737 108.800 -0.044 0.000 2.464 163 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.217 163 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.217 163 G C 1.365 176.238 174.900 -0.045 0.000 1.138 163 G CA 0.565 45.637 45.100 -0.046 0.000 0.793 163 G HN 0.556 nan 8.290 nan 0.000 0.539 164 R N 0.581 121.053 120.500 -0.047 0.000 2.105 164 R HA -0.083 4.256 4.340 -0.001 0.000 0.239 164 R C 2.266 178.548 176.300 -0.029 0.000 1.135 164 R CA 1.776 57.853 56.100 -0.039 0.000 0.967 164 R CB -0.302 29.976 30.300 -0.038 0.000 0.861 164 R HN 0.487 nan 8.270 nan 0.000 0.442 165 E N 0.397 120.581 120.200 -0.027 0.000 2.072 165 E HA -0.246 4.104 4.350 -0.001 0.000 0.191 165 E C 1.841 178.428 176.600 -0.022 0.000 0.985 165 E CA 1.394 57.781 56.400 -0.021 0.000 0.801 165 E CB 0.049 29.738 29.700 -0.018 0.000 0.750 165 E HN 0.136 nan 8.360 nan 0.000 0.452 166 K N 0.478 120.863 120.400 -0.025 0.000 1.991 166 K HA -0.142 4.177 4.320 -0.001 0.000 0.212 166 K C 1.943 178.525 176.600 -0.030 0.000 1.049 166 K CA 1.945 58.217 56.287 -0.025 0.000 0.932 166 K CB -0.664 31.821 32.500 -0.026 0.000 0.717 166 K HN 0.047 nan 8.250 nan 0.000 0.441 167 V N 0.891 120.783 119.914 -0.037 0.000 2.594 167 V HA -0.127 3.993 4.120 -0.001 0.000 0.253 167 V C 2.305 178.378 176.094 -0.035 0.000 1.069 167 V CA 1.904 64.179 62.300 -0.042 0.000 1.082 167 V CB -1.035 30.759 31.823 -0.048 0.000 0.680 167 V HN 0.651 nan 8.190 nan 0.000 0.469 168 G N -0.937 107.846 108.800 -0.029 0.000 2.479 168 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.220 168 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.220 168 G C 1.456 176.341 174.900 -0.026 0.000 1.115 168 G CA 0.340 45.425 45.100 -0.025 0.000 0.757 168 G HN 0.443 nan 8.290 nan 0.000 0.560 169 Q N 0.093 119.878 119.800 -0.025 0.000 2.224 169 Q HA 0.014 4.353 4.340 -0.001 0.000 0.203 169 Q C 2.199 178.183 176.000 -0.027 0.000 0.970 169 Q CA 1.074 56.863 55.803 -0.023 0.000 0.865 169 Q CB -0.023 28.703 28.738 -0.020 0.000 0.922 169 Q HN 0.503 nan 8.270 nan 0.000 0.445 170 K N -1.852 118.529 120.400 -0.033 0.000 2.399 170 K HA 0.152 4.472 4.320 -0.001 0.000 0.196 170 K C 0.332 176.905 176.600 -0.046 0.000 1.117 170 K CA 0.076 56.341 56.287 -0.038 0.000 0.965 170 K CB 1.198 33.674 32.500 -0.040 0.000 0.983 170 K HN -0.005 nan 8.250 nan 0.000 0.531 171 C N 1.403 120.675 119.300 -0.046 0.000 2.752 171 C HA 0.278 4.737 4.460 -0.001 0.000 0.360 171 C C 0.732 175.696 174.990 -0.043 0.000 1.081 171 C CA -0.473 58.512 59.018 -0.056 0.000 1.272 171 C CB 0.962 28.668 27.740 -0.057 0.000 1.754 171 C HN 0.550 nan 8.230 nan 0.000 0.483 172 T N 1.115 115.640 114.554 -0.047 0.000 3.129 172 T HA 0.295 4.644 4.350 -0.001 0.000 0.267 172 T C 0.419 175.116 174.700 -0.006 0.000 1.018 172 T CA -0.168 61.918 62.100 -0.024 0.000 0.903 172 T CB -0.277 68.578 68.868 -0.022 0.000 1.067 172 T HN 0.747 nan 8.240 nan 0.000 0.549 173 R N 1.374 121.861 120.500 -0.022 0.000 3.070 173 R HA 0.543 4.883 4.340 -0.001 0.000 0.252 173 R C -1.093 175.286 176.300 0.133 0.000 1.370 173 R CA -0.317 55.806 56.100 0.039 0.000 1.482 173 R CB 0.335 30.567 30.300 -0.114 0.000 1.220 173 R HN 0.325 nan 8.270 nan 0.000 0.622 174 L N 3.075 124.376 121.223 0.130 0.000 2.319 174 L HA 0.481 4.820 4.340 -0.001 0.000 0.281 174 L C -1.331 175.646 176.870 0.178 0.000 1.005 174 L CA -0.976 53.945 54.840 0.134 0.000 0.828 174 L CB 0.998 43.087 42.059 0.049 0.000 1.227 174 L HN 0.298 nan 8.230 nan 0.000 0.415 175 F N 4.814 124.765 119.950 0.002 0.000 2.426 175 F HA 0.577 5.103 4.527 -0.001 0.000 0.348 175 F C -0.269 175.473 175.800 -0.096 0.000 1.124 175 F CA -0.771 57.139 58.000 -0.150 0.000 1.008 175 F CB 1.591 40.252 39.000 -0.565 0.000 1.139 175 F HN 0.414 nan 8.300 nan 0.000 0.452 176 S N 4.747 120.050 115.700 -0.663 0.000 2.454 176 S HA 0.480 4.950 4.470 -0.001 0.000 0.306 176 S C 0.427 174.490 174.600 -0.896 0.000 1.100 176 S CA -0.696 57.118 58.200 -0.643 0.000 1.087 176 S CB 1.459 64.454 63.200 -0.341 0.000 1.019 176 S HN 0.477 nan 8.310 nan 0.000 0.480 177 V N 3.187 122.660 119.914 -0.736 0.000 2.343 177 V HA 0.018 4.138 4.120 -0.001 0.000 0.247 177 V C 0.696 176.626 176.094 -0.273 0.000 1.051 177 V CA 1.420 63.430 62.300 -0.482 0.000 1.036 177 V CB -0.770 30.923 31.823 -0.217 0.000 0.654 177 V HN 0.822 nan 8.190 nan 0.000 0.451 178 I N -0.649 119.764 120.570 -0.262 0.000 2.647 178 I HA 0.479 4.648 4.170 -0.001 0.000 0.295 178 I C -0.410 175.457 176.117 -0.416 0.000 1.078 178 I CA -0.610 60.517 61.300 -0.288 0.000 1.048 178 I CB 2.269 40.104 38.000 -0.275 0.000 1.239 178 I HN 0.017 nan 8.210 nan 0.000 0.421 179 R N 3.603 123.876 120.500 -0.379 0.000 2.494 179 R HA 0.375 4.715 4.340 -0.001 0.000 0.305 179 R C -0.334 175.761 176.300 -0.342 0.000 0.959 179 R CA -0.782 55.086 56.100 -0.388 0.000 0.864 179 R CB 2.283 32.464 30.300 -0.199 0.000 1.159 179 R HN 0.590 nan 8.270 nan 0.000 0.446 180 E N 0.000 119.921 120.200 -0.466 0.000 2.725 180 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 180 E CA 0.000 56.324 56.400 -0.126 0.000 0.976 180 E CB 0.000 29.639 29.700 -0.102 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440