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 2hvd_1_A DATA FIRST_RESID 2 DATA SEQUENCE ANCERTFIAI KPDGVQRGLV GEIIKRFEQK GFRLVGLKFM QASEDLLKEH DATA SEQUENCE YVDLKDRPFF AGLVKYMHSG PVVAMVWEGL NVVKTGRVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIHGSD SVESAEKEIG LWFHPEELVD YTSCAQNWIY DATA SEQUENCE E 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.210 177.584 -0.623 0.000 1.274 2 A CA 0.000 51.650 52.037 -0.645 0.000 0.836 2 A CB 0.000 18.724 19.000 -0.461 0.000 0.831 3 N N -1.557 116.699 118.700 -0.740 0.000 4.711 3 N HA 0.102 4.842 4.740 -0.000 0.000 0.175 3 N C -0.671 174.712 175.510 -0.212 0.000 1.031 3 N CA 0.289 53.156 53.050 -0.305 0.000 1.143 3 N CB 0.784 39.196 38.487 -0.126 0.000 1.585 3 N HN 1.519 nan 8.380 nan 0.000 0.817 4 C N 1.244 120.467 119.300 -0.128 0.000 2.563 4 C HA 0.405 4.865 4.460 -0.000 0.000 0.307 4 C C 0.951 175.915 174.990 -0.044 0.000 1.371 4 C CA -0.773 58.197 59.018 -0.080 0.000 1.772 4 C CB -1.762 25.925 27.740 -0.088 0.000 2.283 4 C HN 0.626 nan 8.230 nan 0.000 0.570 5 E N 1.931 122.116 120.200 -0.025 0.000 2.418 5 E HA 0.262 4.612 4.350 -0.000 0.000 0.261 5 E C -0.114 176.477 176.600 -0.016 0.000 1.070 5 E CA 0.217 56.610 56.400 -0.012 0.000 0.931 5 E CB 0.569 30.271 29.700 0.004 0.000 0.954 5 E HN 0.636 nan 8.360 nan 0.000 0.439 6 R N 1.545 122.031 120.500 -0.023 0.000 2.854 6 R HA 0.513 4.853 4.340 -0.000 0.000 0.271 6 R C -0.805 175.480 176.300 -0.024 0.000 0.996 6 R CA -0.852 55.228 56.100 -0.033 0.000 0.961 6 R CB 2.260 32.538 30.300 -0.037 0.000 1.182 6 R HN 0.495 nan 8.270 nan 0.000 0.479 7 T N 0.514 115.052 114.554 -0.027 0.000 2.894 7 T HA 0.425 4.775 4.350 -0.000 0.000 0.309 7 T C -1.826 172.910 174.700 0.060 0.000 1.208 7 T CA -0.566 61.534 62.100 0.000 0.000 1.016 7 T CB 0.990 69.815 68.868 -0.071 0.000 1.192 7 T HN 0.338 nan 8.240 nan 0.000 0.491 8 F N 5.279 125.199 119.950 -0.052 0.000 2.411 8 F HA 0.690 5.217 4.527 -0.000 0.000 0.350 8 F C -0.833 174.909 175.800 -0.097 0.000 1.114 8 F CA -1.310 56.666 58.000 -0.040 0.000 1.135 8 F CB 0.454 39.470 39.000 0.026 0.000 1.120 8 F HN 0.302 nan 8.300 nan 0.000 0.495 9 I N 5.829 125.959 120.570 -0.733 0.000 2.466 9 I HA 0.506 4.676 4.170 -0.000 0.000 0.289 9 I C -0.466 175.098 176.117 -0.921 0.000 1.026 9 I CA -0.831 60.076 61.300 -0.656 0.000 1.078 9 I CB 1.029 38.746 38.000 -0.472 0.000 1.249 9 I HN 0.689 nan 8.210 nan 0.000 0.429 10 A N 7.393 129.796 122.820 -0.694 0.000 2.355 10 A HA 0.807 5.127 4.320 -0.000 0.000 0.317 10 A C -0.528 176.956 177.584 -0.167 0.000 1.094 10 A CA -0.534 51.194 52.037 -0.514 0.000 0.764 10 A CB 1.043 19.723 19.000 -0.533 0.000 1.230 10 A HN 0.621 nan 8.150 nan 0.000 0.448 11 I N 3.284 123.801 120.570 -0.088 0.000 2.291 11 I HA 0.132 4.302 4.170 -0.000 0.000 0.292 11 I C 0.416 176.548 176.117 0.025 0.000 1.064 11 I CA -0.283 61.022 61.300 0.008 0.000 1.269 11 I CB 0.756 38.782 38.000 0.043 0.000 1.418 11 I HN 0.671 nan 8.210 nan 0.000 0.485 12 K N 7.222 127.645 120.400 0.038 0.000 2.285 12 K HA 0.030 4.350 4.320 -0.000 0.000 0.255 12 K C -1.519 175.118 176.600 0.061 0.000 1.000 12 K CA -0.932 55.365 56.287 0.016 0.000 0.887 12 K CB 0.107 32.643 32.500 0.061 0.000 0.997 12 K HN 0.265 nan 8.250 nan 0.000 0.510 13 P HA -0.135 nan 4.420 nan 0.000 0.229 13 P C 0.242 177.633 177.300 0.152 0.000 1.160 13 P CA 1.015 64.168 63.100 0.088 0.000 0.777 13 P CB 0.075 31.799 31.700 0.040 0.000 0.814 14 D N -0.137 120.402 120.400 0.231 0.000 2.097 14 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 14 D C 2.270 178.632 176.300 0.102 0.000 0.984 14 D CA 1.661 55.759 54.000 0.164 0.000 0.826 14 D CB -1.646 39.251 40.800 0.162 0.000 0.973 14 D HN 0.125 nan 8.370 nan 0.000 0.460 15 G N 0.996 109.859 108.800 0.104 0.000 2.513 15 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 15 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 15 G C 1.894 176.814 174.900 0.034 0.000 1.160 15 G CA 1.818 46.950 45.100 0.054 0.000 0.767 15 G HN 0.326 nan 8.290 nan 0.000 0.571 16 V N 0.149 120.107 119.914 0.073 0.000 2.379 16 V HA -0.153 3.967 4.120 -0.000 0.000 0.245 16 V C 2.941 179.071 176.094 0.060 0.000 1.044 16 V CA 1.807 64.157 62.300 0.083 0.000 1.036 16 V CB -0.407 31.531 31.823 0.192 0.000 0.664 16 V HN 0.296 nan 8.190 nan 0.000 0.453 17 Q N 0.242 120.085 119.800 0.071 0.000 2.124 17 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 17 Q C 2.190 178.206 176.000 0.027 0.000 0.977 17 Q CA 1.334 57.170 55.803 0.054 0.000 0.850 17 Q CB -0.207 28.569 28.738 0.063 0.000 0.901 17 Q HN 0.582 nan 8.270 nan 0.000 0.429 18 R N -0.521 119.990 120.500 0.017 0.000 2.335 18 R HA 0.128 4.468 4.340 -0.000 0.000 0.223 18 R C 0.755 177.028 176.300 -0.045 0.000 0.940 18 R CA 0.459 56.555 56.100 -0.006 0.000 1.086 18 R CB 0.181 30.482 30.300 0.001 0.000 1.073 18 R HN 0.310 nan 8.270 nan 0.000 0.504 19 G N 1.278 110.051 108.800 -0.045 0.000 2.221 19 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.265 19 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.265 19 G C 0.361 175.186 174.900 -0.125 0.000 1.041 19 G CA -0.090 44.968 45.100 -0.070 0.000 0.807 19 G HN 0.349 nan 8.290 nan 0.000 0.502 20 L N -0.212 120.921 121.223 -0.151 0.000 2.685 20 L HA 0.171 4.511 4.340 -0.000 0.000 0.233 20 L C 2.354 179.130 176.870 -0.155 0.000 1.173 20 L CA -0.287 54.398 54.840 -0.258 0.000 0.961 20 L CB 0.232 42.097 42.059 -0.324 0.000 1.217 20 L HN 0.216 nan 8.230 nan 0.000 0.478 21 V N 0.346 120.207 119.914 -0.089 0.000 2.255 21 V HA -0.136 3.984 4.120 -0.000 0.000 0.243 21 V C 2.612 178.697 176.094 -0.014 0.000 1.038 21 V CA 2.156 64.433 62.300 -0.038 0.000 1.008 21 V CB -0.946 30.841 31.823 -0.059 0.000 0.645 21 V HN 0.569 nan 8.190 nan 0.000 0.449 22 G N -0.190 108.588 108.800 -0.036 0.000 2.440 22 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.218 22 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.218 22 G C 1.518 176.418 174.900 -0.000 0.000 1.154 22 G CA 1.181 46.276 45.100 -0.008 0.000 0.767 22 G HN 0.531 nan 8.290 nan 0.000 0.552 23 E N 0.598 120.764 120.200 -0.057 0.000 2.106 23 E HA -0.030 4.320 4.350 -0.000 0.000 0.192 23 E C 2.391 178.988 176.600 -0.005 0.000 0.984 23 E CA 0.732 57.098 56.400 -0.057 0.000 0.806 23 E CB -0.359 29.222 29.700 -0.198 0.000 0.750 23 E HN 0.521 nan 8.360 nan 0.000 0.458 24 I N -0.070 120.501 120.570 0.001 0.000 2.233 24 I HA -0.201 3.969 4.170 -0.000 0.000 0.243 24 I C 2.259 178.489 176.117 0.189 0.000 1.093 24 I CA 0.743 62.096 61.300 0.088 0.000 1.380 24 I CB -0.200 37.871 38.000 0.118 0.000 1.067 24 I HN 0.128 nan 8.210 nan 0.000 0.413 25 I N 0.796 121.495 120.570 0.215 0.000 2.091 25 I HA -0.384 3.786 4.170 -0.000 0.000 0.239 25 I C 2.628 178.861 176.117 0.193 0.000 1.061 25 I CA 1.612 63.105 61.300 0.322 0.000 1.317 25 I CB -0.439 37.761 38.000 0.334 0.000 1.031 25 I HN 0.176 nan 8.210 nan 0.000 0.401 26 K N 0.921 121.396 120.400 0.124 0.000 2.077 26 K HA -0.262 4.058 4.320 -0.000 0.000 0.213 26 K C 2.295 178.893 176.600 -0.004 0.000 1.051 26 K CA 1.831 58.159 56.287 0.068 0.000 0.929 26 K CB -0.113 32.412 32.500 0.043 0.000 0.715 26 K HN 0.207 nan 8.250 nan 0.000 0.451 27 R N -0.909 119.552 120.500 -0.065 0.000 2.120 27 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 27 R C 2.239 178.325 176.300 -0.357 0.000 1.123 27 R CA 1.525 57.503 56.100 -0.203 0.000 0.975 27 R CB -0.232 29.910 30.300 -0.264 0.000 0.866 27 R HN 0.215 nan 8.270 nan 0.000 0.446 28 F N 0.834 120.596 119.950 -0.313 0.000 2.187 28 F HA -0.056 4.471 4.527 0.000 0.000 0.295 28 F C 2.295 177.893 175.800 -0.337 0.000 1.091 28 F CA 1.046 58.736 58.000 -0.517 0.000 1.308 28 F CB -0.255 37.842 39.000 -1.506 0.000 1.030 28 F HN -0.014 nan 8.300 nan 0.000 0.487 29 E N 0.242 120.423 120.200 -0.032 0.000 2.023 29 E HA -0.302 4.048 4.350 -0.000 0.000 0.196 29 E C 2.233 178.863 176.600 0.050 0.000 1.003 29 E CA 1.707 58.206 56.400 0.164 0.000 0.809 29 E CB -0.403 29.432 29.700 0.225 0.000 0.755 29 E HN 0.565 nan 8.360 nan 0.000 0.449 30 Q N 0.880 120.672 119.800 -0.014 0.000 2.291 30 Q HA -0.169 4.171 4.340 -0.000 0.000 0.205 30 Q C 1.841 177.770 176.000 -0.117 0.000 0.970 30 Q CA 1.262 57.035 55.803 -0.050 0.000 0.876 30 Q CB -0.100 28.607 28.738 -0.050 0.000 0.935 30 Q HN -0.074 nan 8.270 nan 0.000 0.455 31 K N 1.191 121.486 120.400 -0.176 0.000 2.283 31 K HA -0.020 4.300 4.320 -0.000 0.000 0.202 31 K C 0.740 177.093 176.600 -0.412 0.000 1.048 31 K CA 1.216 57.318 56.287 -0.307 0.000 0.948 31 K CB -0.400 31.885 32.500 -0.358 0.000 0.742 31 K HN 0.492 nan 8.250 nan 0.000 0.458 32 G N -0.210 108.438 108.800 -0.253 0.000 2.325 32 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.248 32 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.248 32 G C -0.447 174.351 174.900 -0.171 0.000 1.108 32 G CA -0.172 44.820 45.100 -0.181 0.000 0.881 32 G HN 0.115 nan 8.290 nan 0.000 0.494 33 F N -0.429 119.629 119.950 0.181 0.000 2.440 33 F HA 0.721 5.248 4.527 -0.000 0.000 0.328 33 F C 0.921 177.003 175.800 0.470 0.000 1.070 33 F CA -1.370 56.819 58.000 0.314 0.000 1.011 33 F CB 1.351 40.553 39.000 0.336 0.000 1.226 33 F HN 0.147 nan 8.300 nan 0.000 0.491 34 R N 2.226 123.084 120.500 0.596 0.000 2.265 34 R HA 0.367 4.707 4.340 -0.000 0.000 0.319 34 R C -0.862 175.489 176.300 0.086 0.000 1.006 34 R CA -0.658 55.617 56.100 0.291 0.000 0.880 34 R CB 0.708 31.002 30.300 -0.012 0.000 1.077 34 R HN 0.716 nan 8.270 nan 0.000 0.454 35 L N 6.499 127.620 121.223 -0.171 0.000 2.600 35 L HA 0.004 4.344 4.340 -0.000 0.000 0.278 35 L C 0.731 177.393 176.870 -0.346 0.000 1.139 35 L CA -0.044 54.344 54.840 -0.753 0.000 0.933 35 L CB 0.970 42.685 42.059 -0.574 0.000 1.266 35 L HN 0.726 nan 8.230 nan 0.000 0.471 36 V N 4.722 124.371 119.914 -0.442 0.000 2.331 36 V HA 0.122 4.242 4.120 -0.000 0.000 0.242 36 V C 1.104 177.015 176.094 -0.307 0.000 1.034 36 V CA 1.268 63.392 62.300 -0.294 0.000 1.027 36 V CB -0.005 31.637 31.823 -0.300 0.000 0.667 36 V HN 0.850 nan 8.190 nan 0.000 0.457 37 G N -0.739 107.766 108.800 -0.492 0.000 2.659 37 G HA2 0.628 4.588 3.960 -0.000 0.000 0.296 37 G HA3 0.628 4.588 3.960 -0.000 0.000 0.296 37 G C -2.100 172.597 174.900 -0.338 0.000 1.369 37 G CA -0.379 44.420 45.100 -0.502 0.000 0.937 37 G HN 0.108 nan 8.290 nan 0.000 0.485 38 L N 0.949 122.192 121.223 0.034 0.000 2.611 38 L HA 0.723 5.063 4.340 -0.000 0.000 0.263 38 L C -1.106 175.937 176.870 0.289 0.000 0.969 38 L CA -0.658 54.274 54.840 0.152 0.000 0.894 38 L CB 1.882 43.936 42.059 -0.008 0.000 1.229 38 L HN 0.468 nan 8.230 nan 0.000 0.416 39 K N 3.857 124.473 120.400 0.361 0.000 2.378 39 K HA 0.512 4.832 4.320 -0.000 0.000 0.252 39 K C -1.613 175.120 176.600 0.222 0.000 0.931 39 K CA -0.398 56.017 56.287 0.213 0.000 0.794 39 K CB 1.336 33.865 32.500 0.049 0.000 1.181 39 K HN 0.346 nan 8.250 nan 0.000 0.425 40 F N 6.560 126.533 119.950 0.037 0.000 2.351 40 F HA 0.355 4.882 4.527 -0.000 0.000 0.362 40 F C -0.554 175.256 175.800 0.017 0.000 1.131 40 F CA -0.873 57.142 58.000 0.025 0.000 1.187 40 F CB 0.082 39.095 39.000 0.022 0.000 1.434 40 F HN 0.511 nan 8.300 nan 0.000 0.553 41 M N 3.284 122.767 119.600 -0.195 0.000 2.364 41 M HA 0.490 4.970 4.480 -0.000 0.000 0.334 41 M C -0.825 175.303 176.300 -0.286 0.000 1.107 41 M CA -1.072 54.108 55.300 -0.201 0.000 0.988 41 M CB 1.852 34.426 32.600 -0.044 0.000 1.673 41 M HN 0.413 nan 8.290 nan 0.000 0.441 42 Q N 3.073 122.709 119.800 -0.274 0.000 2.452 42 Q HA 0.538 4.878 4.340 -0.000 0.000 0.230 42 Q C -0.539 175.375 176.000 -0.144 0.000 1.180 42 Q CA 0.090 55.753 55.803 -0.234 0.000 0.914 42 Q CB 0.447 29.052 28.738 -0.220 0.000 1.408 42 Q HN 0.825 nan 8.270 nan 0.000 0.520 43 A N 3.018 125.786 122.820 -0.088 0.000 2.386 43 A HA 0.487 4.807 4.320 -0.000 0.000 0.246 43 A C 0.034 177.625 177.584 0.012 0.000 1.089 43 A CA 0.112 52.138 52.037 -0.018 0.000 0.790 43 A CB 0.322 19.387 19.000 0.108 0.000 1.042 43 A HN 0.833 nan 8.150 nan 0.000 0.497 44 S N -0.656 115.051 115.700 0.011 0.000 2.578 44 S HA 0.402 4.872 4.470 -0.000 0.000 0.301 44 S C 0.373 174.995 174.600 0.036 0.000 1.091 44 S CA -0.177 58.078 58.200 0.091 0.000 1.032 44 S CB 1.313 64.497 63.200 -0.028 0.000 1.064 44 S HN 0.669 nan 8.310 nan 0.000 0.508 45 E N 1.283 121.440 120.200 -0.071 0.000 2.077 45 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 45 E C 0.961 177.506 176.600 -0.091 0.000 0.989 45 E CA 1.852 58.154 56.400 -0.164 0.000 0.800 45 E CB -0.254 29.261 29.700 -0.309 0.000 0.746 45 E HN 0.793 nan 8.360 nan 0.000 0.452 46 D N 1.078 121.423 120.400 -0.091 0.000 2.092 46 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 46 D C 1.868 178.103 176.300 -0.110 0.000 0.994 46 D CA 0.711 54.666 54.000 -0.076 0.000 0.828 46 D CB -0.351 40.402 40.800 -0.078 0.000 0.963 46 D HN 0.029 nan 8.370 nan 0.000 0.450 47 L N 0.574 121.689 121.223 -0.180 0.000 2.013 47 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 47 L C 1.885 178.564 176.870 -0.319 0.000 1.073 47 L CA 1.639 56.279 54.840 -0.334 0.000 0.753 47 L CB -0.738 41.042 42.059 -0.465 0.000 0.890 47 L HN 0.116 nan 8.230 nan 0.000 0.432 48 L N -0.823 120.289 121.223 -0.185 0.000 2.131 48 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 48 L C 2.625 179.565 176.870 0.116 0.000 1.092 48 L CA 1.286 56.106 54.840 -0.034 0.000 0.759 48 L CB -0.567 41.525 42.059 0.056 0.000 0.903 48 L HN 0.278 nan 8.230 nan 0.000 0.435 49 K N -0.315 120.145 120.400 0.100 0.000 2.057 49 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 49 K C 2.075 178.808 176.600 0.222 0.000 1.050 49 K CA 1.289 57.729 56.287 0.255 0.000 0.935 49 K CB -0.034 32.599 32.500 0.223 0.000 0.715 49 K HN 0.088 nan 8.250 nan 0.000 0.439 50 E N 0.760 121.005 120.200 0.075 0.000 2.077 50 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 50 E C 1.795 178.417 176.600 0.037 0.000 0.989 50 E CA 1.584 58.001 56.400 0.028 0.000 0.800 50 E CB -0.239 29.430 29.700 -0.052 0.000 0.746 50 E HN 0.361 nan 8.360 nan 0.000 0.452 51 H N -1.758 117.241 119.070 -0.118 0.000 2.319 51 H HA -0.184 4.372 4.556 -0.000 0.000 0.297 51 H C 0.633 175.851 175.328 -0.182 0.000 1.097 51 H CA 2.078 58.004 56.048 -0.204 0.000 1.285 51 H CB -0.081 29.463 29.762 -0.363 0.000 1.368 51 H HN 0.226 nan 8.280 nan 0.000 0.495 52 Y N -0.473 120.044 120.300 0.361 0.000 2.583 52 Y HA 0.116 4.666 4.550 0.000 0.000 0.294 52 Y C 1.692 177.826 175.900 0.391 0.000 1.170 52 Y CA -0.003 58.321 58.100 0.374 0.000 1.265 52 Y CB 0.100 38.730 38.460 0.283 0.000 1.119 52 Y HN 0.145 nan 8.280 nan 0.000 0.522 53 V N 0.275 120.384 119.914 0.326 0.000 2.332 53 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 53 V C 1.200 177.359 176.094 0.107 0.000 1.055 53 V CA 2.524 64.926 62.300 0.169 0.000 1.038 53 V CB -0.062 31.808 31.823 0.078 0.000 0.651 53 V HN 0.333 nan 8.190 nan 0.000 0.450 54 D N -0.404 120.082 120.400 0.144 0.000 2.378 54 D HA -0.027 4.613 4.640 -0.000 0.000 0.222 54 D C 1.421 177.796 176.300 0.124 0.000 0.980 54 D CA 0.883 54.950 54.000 0.112 0.000 0.907 54 D CB -0.025 40.850 40.800 0.125 0.000 0.899 54 D HN 0.478 nan 8.370 nan 0.000 0.527 55 L N -0.286 121.052 121.223 0.192 0.000 2.858 55 L HA 0.168 4.508 4.340 -0.000 0.000 0.251 55 L C 1.752 178.595 176.870 -0.045 0.000 1.149 55 L CA -0.170 54.762 54.840 0.153 0.000 0.955 55 L CB 0.239 42.501 42.059 0.338 0.000 1.289 55 L HN -0.063 nan 8.230 nan 0.000 0.542 56 K N 0.250 120.460 120.400 -0.317 0.000 2.211 56 K HA -0.215 4.105 4.320 -0.000 0.000 0.204 56 K C 1.408 177.681 176.600 -0.546 0.000 1.047 56 K CA 1.946 57.646 56.287 -0.977 0.000 0.935 56 K CB -0.497 31.555 32.500 -0.746 0.000 0.728 56 K HN 0.331 nan 8.250 nan 0.000 0.452 57 D N 0.207 120.437 120.400 -0.284 0.000 2.350 57 D HA -0.131 4.509 4.640 -0.000 0.000 0.216 57 D C 0.059 176.256 176.300 -0.171 0.000 0.968 57 D CA 0.627 54.517 54.000 -0.183 0.000 0.894 57 D CB -0.056 40.683 40.800 -0.102 0.000 0.909 57 D HN 0.054 nan 8.370 nan 0.000 0.520 58 R N 0.737 121.092 120.500 -0.241 0.000 2.486 58 R HA 0.308 4.648 4.340 -0.000 0.000 0.286 58 R C -1.571 174.542 176.300 -0.312 0.000 0.999 58 R CA -2.234 53.681 56.100 -0.308 0.000 0.993 58 R CB 0.248 30.189 30.300 -0.599 0.000 1.084 58 R HN -0.071 nan 8.270 nan 0.000 0.487 59 P HA -0.154 nan 4.420 nan 0.000 0.215 59 P C 1.117 178.412 177.300 -0.008 0.000 1.157 59 P CA 1.433 64.510 63.100 -0.039 0.000 0.874 59 P CB -0.132 31.602 31.700 0.056 0.000 0.790 60 F N -2.086 117.918 119.950 0.090 0.000 2.407 60 F HA 0.015 4.542 4.527 -0.000 0.000 0.299 60 F C 2.052 177.898 175.800 0.076 0.000 1.097 60 F CA -0.053 57.986 58.000 0.065 0.000 1.422 60 F CB -1.824 37.198 39.000 0.036 0.000 1.067 60 F HN -0.190 nan 8.300 nan 0.000 0.539 61 F N 2.387 122.024 119.950 -0.521 0.000 2.082 61 F HA -0.329 4.198 4.527 -0.000 0.000 0.298 61 F C 2.366 178.126 175.800 -0.066 0.000 1.091 61 F CA 1.989 59.811 58.000 -0.297 0.000 1.230 61 F CB -0.948 37.860 39.000 -0.321 0.000 0.983 61 F HN 0.106 nan 8.300 nan 0.000 0.485 62 A N 0.265 123.179 122.820 0.157 0.000 1.865 62 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 62 A C 2.514 180.072 177.584 -0.043 0.000 1.191 62 A CA 2.070 54.158 52.037 0.085 0.000 0.623 62 A CB -1.844 17.235 19.000 0.132 0.000 0.826 62 A HN 0.574 nan 8.150 nan 0.000 0.444 63 G N -0.557 108.258 108.800 0.026 0.000 2.403 63 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.216 63 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.216 63 G C 1.469 176.403 174.900 0.057 0.000 1.154 63 G CA 1.058 46.187 45.100 0.049 0.000 0.784 63 G HN 0.551 nan 8.290 nan 0.000 0.538 64 L N 1.203 122.450 121.223 0.040 0.000 1.978 64 L HA -0.145 4.195 4.340 -0.000 0.000 0.218 64 L C 2.829 179.611 176.870 -0.146 0.000 1.075 64 L CA 2.011 56.848 54.840 -0.006 0.000 0.767 64 L CB -0.904 41.088 42.059 -0.111 0.000 0.890 64 L HN 0.072 nan 8.230 nan 0.000 0.434 65 V N 0.102 119.820 119.914 -0.327 0.000 2.324 65 V HA -0.360 3.760 4.120 -0.000 0.000 0.250 65 V C 2.760 178.806 176.094 -0.081 0.000 1.060 65 V CA 2.357 64.500 62.300 -0.262 0.000 1.042 65 V CB -0.911 30.669 31.823 -0.404 0.000 0.650 65 V HN 0.583 nan 8.190 nan 0.000 0.450 66 K N -0.859 119.520 120.400 -0.035 0.000 2.057 66 K HA -0.225 4.095 4.320 -0.000 0.000 0.206 66 K C 2.329 179.008 176.600 0.131 0.000 1.050 66 K CA 1.960 58.282 56.287 0.059 0.000 0.935 66 K CB -0.308 32.224 32.500 0.055 0.000 0.715 66 K HN 0.573 nan 8.250 nan 0.000 0.439 67 Y N 1.202 121.505 120.300 0.006 0.000 2.133 67 Y HA -0.187 4.363 4.550 0.000 0.000 0.287 67 Y C 2.020 177.935 175.900 0.025 0.000 1.134 67 Y CA 1.475 59.581 58.100 0.010 0.000 1.133 67 Y CB -0.497 37.956 38.460 -0.011 0.000 0.987 67 Y HN -0.026 nan 8.280 nan 0.000 0.502 68 M N 0.002 119.298 119.600 -0.507 0.000 2.195 68 M HA -0.260 4.220 4.480 -0.000 0.000 0.260 68 M C 2.133 178.340 176.300 -0.154 0.000 1.066 68 M CA 2.230 57.258 55.300 -0.454 0.000 1.089 68 M CB -1.592 30.892 32.600 -0.195 0.000 1.377 68 M HN 0.601 nan 8.290 nan 0.000 0.411 69 H N -0.004 118.987 119.070 -0.131 0.000 2.535 69 H HA 0.039 4.595 4.556 -0.000 0.000 0.273 69 H C 1.810 177.109 175.328 -0.050 0.000 0.983 69 H CA 1.370 57.374 56.048 -0.073 0.000 1.238 69 H CB 0.261 29.989 29.762 -0.056 0.000 1.412 69 H HN 0.369 nan 8.280 nan 0.000 0.562 70 S N -1.366 114.305 115.700 -0.049 0.000 2.603 70 S HA 0.221 4.691 4.470 -0.000 0.000 0.229 70 S C 1.078 175.637 174.600 -0.069 0.000 0.972 70 S CA 0.255 58.440 58.200 -0.025 0.000 0.935 70 S CB 0.231 63.489 63.200 0.097 0.000 0.769 70 S HN 0.560 nan 8.310 nan 0.000 0.536 71 G N 0.557 109.289 108.800 -0.114 0.000 2.559 71 G HA2 0.535 4.495 3.960 -0.000 0.000 0.291 71 G HA3 0.535 4.495 3.960 -0.000 0.000 0.291 71 G C -3.604 171.219 174.900 -0.129 0.000 1.424 71 G CA -1.326 43.717 45.100 -0.094 0.000 0.786 71 G HN -0.012 nan 8.290 nan 0.000 0.485 72 P HA 0.337 nan 4.420 nan 0.000 0.266 72 P C 0.226 177.448 177.300 -0.130 0.000 1.195 72 P CA -0.135 62.799 63.100 -0.276 0.000 0.768 72 P CB 1.081 32.513 31.700 -0.447 0.000 0.838 73 V N 0.602 120.424 119.914 -0.153 0.000 2.919 73 V HA 0.570 4.690 4.120 -0.000 0.000 0.316 73 V C -0.367 175.804 176.094 0.130 0.000 1.077 73 V CA -1.006 61.299 62.300 0.009 0.000 0.977 73 V CB 2.172 33.997 31.823 0.004 0.000 1.039 73 V HN 0.166 nan 8.190 nan 0.000 0.441 74 V N 2.975 123.013 119.914 0.206 0.000 2.328 74 V HA 0.737 4.857 4.120 -0.000 0.000 0.278 74 V C 0.624 176.763 176.094 0.074 0.000 1.021 74 V CA 0.192 62.647 62.300 0.258 0.000 0.838 74 V CB 0.959 32.900 31.823 0.197 0.000 0.999 74 V HN 1.298 nan 8.190 nan 0.000 0.447 75 A N 7.864 130.742 122.820 0.096 0.000 2.292 75 A HA 0.958 5.278 4.320 -0.000 0.000 0.319 75 A C -0.410 177.334 177.584 0.266 0.000 1.206 75 A CA -0.447 51.624 52.037 0.057 0.000 0.835 75 A CB 0.687 19.736 19.000 0.081 0.000 1.164 75 A HN 0.813 nan 8.150 nan 0.000 0.505 76 M N 2.100 121.782 119.600 0.137 0.000 2.520 76 M HA 0.492 4.972 4.480 -0.000 0.000 0.283 76 M C -1.369 174.871 176.300 -0.099 0.000 1.237 76 M CA -0.724 54.605 55.300 0.048 0.000 0.885 76 M CB 2.435 34.993 32.600 -0.070 0.000 1.727 76 M HN 0.271 nan 8.290 nan 0.000 0.468 77 V N 0.635 120.313 119.914 -0.393 0.000 2.604 77 V HA 0.548 4.668 4.120 -0.000 0.000 0.305 77 V C -1.703 174.040 176.094 -0.585 0.000 1.043 77 V CA -0.465 61.612 62.300 -0.373 0.000 0.888 77 V CB 1.793 33.335 31.823 -0.469 0.000 0.995 77 V HN 0.846 nan 8.190 nan 0.000 0.429 78 W N 1.948 123.089 121.300 -0.265 0.000 2.600 78 W HA 0.562 5.222 4.660 0.000 0.000 0.325 78 W C 0.027 176.424 176.519 -0.203 0.000 1.034 78 W CA -0.349 56.847 57.345 -0.247 0.000 1.226 78 W CB 1.517 30.730 29.460 -0.413 0.000 1.379 78 W HN 0.608 nan 8.180 nan 0.000 0.466 79 E N 2.725 122.980 120.200 0.092 0.000 2.156 79 E HA 0.707 5.056 4.350 -0.000 0.000 0.279 79 E C 0.074 176.816 176.600 0.238 0.000 0.965 79 E CA -0.298 56.143 56.400 0.067 0.000 0.789 79 E CB 1.081 30.771 29.700 -0.016 0.000 1.098 79 E HN 0.662 nan 8.360 nan 0.000 0.397 80 G N 2.696 111.620 108.800 0.206 0.000 2.328 80 G HA2 0.181 4.141 3.960 -0.000 0.000 0.295 80 G HA3 0.181 4.141 3.960 -0.000 0.000 0.295 80 G C -1.685 173.422 174.900 0.345 0.000 1.413 80 G CA -1.034 44.349 45.100 0.473 0.000 0.817 80 G HN 0.541 nan 8.290 nan 0.000 0.546 81 L N 1.285 122.789 121.223 0.469 0.000 2.565 81 L HA 0.366 4.706 4.340 -0.000 0.000 0.275 81 L C 0.606 177.669 176.870 0.321 0.000 1.137 81 L CA 0.299 55.331 54.840 0.319 0.000 0.915 81 L CB -0.979 41.308 42.059 0.379 0.000 1.232 81 L HN 0.652 nan 8.230 nan 0.000 0.473 82 N N 1.683 120.488 118.700 0.175 0.000 2.818 82 N HA -0.216 4.524 4.740 -0.000 0.000 0.250 82 N C 0.943 176.501 175.510 0.079 0.000 1.108 82 N CA 0.993 54.119 53.050 0.126 0.000 0.745 82 N CB -1.925 36.649 38.487 0.145 0.000 1.104 82 N HN 0.441 nan 8.380 nan 0.000 0.557 83 V N -0.618 119.266 119.914 -0.050 0.000 2.568 83 V HA -0.219 3.901 4.120 -0.000 0.000 0.253 83 V C 1.889 177.852 176.094 -0.219 0.000 1.072 83 V CA 2.164 64.202 62.300 -0.437 0.000 1.084 83 V CB -0.102 31.357 31.823 -0.606 0.000 0.676 83 V HN 0.349 nan 8.190 nan 0.000 0.469 84 V N 0.379 120.240 119.914 -0.089 0.000 2.223 84 V HA -0.234 3.886 4.120 -0.000 0.000 0.244 84 V C 2.551 178.639 176.094 -0.010 0.000 1.045 84 V CA 2.577 64.853 62.300 -0.041 0.000 1.000 84 V CB -0.801 31.018 31.823 -0.008 0.000 0.635 84 V HN 0.558 nan 8.190 nan 0.000 0.445 85 K N 0.496 120.906 120.400 0.016 0.000 1.984 85 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 85 K C 2.331 178.959 176.600 0.046 0.000 1.046 85 K CA 2.422 58.730 56.287 0.034 0.000 0.934 85 K CB -0.784 31.742 32.500 0.044 0.000 0.717 85 K HN 0.665 nan 8.250 nan 0.000 0.438 86 T N -1.864 112.736 114.554 0.076 0.000 2.833 86 T HA -0.064 4.286 4.350 -0.000 0.000 0.269 86 T C 2.131 176.891 174.700 0.099 0.000 1.054 86 T CA 1.376 63.541 62.100 0.108 0.000 1.135 86 T CB -0.871 68.120 68.868 0.204 0.000 0.869 86 T HN 0.324 nan 8.240 nan 0.000 0.466 87 G N 1.278 110.129 108.800 0.086 0.000 2.450 87 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.220 87 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.220 87 G C 1.887 176.835 174.900 0.080 0.000 1.130 87 G CA 0.367 45.544 45.100 0.128 0.000 0.760 87 G HN 0.517 nan 8.290 nan 0.000 0.557 88 R N -0.491 120.033 120.500 0.041 0.000 2.119 88 R HA 0.081 4.421 4.340 -0.000 0.000 0.222 88 R C 2.600 178.913 176.300 0.022 0.000 1.088 88 R CA 0.610 56.726 56.100 0.028 0.000 0.984 88 R CB -0.221 30.094 30.300 0.024 0.000 0.884 88 R HN 0.305 nan 8.270 nan 0.000 0.447 89 V N 1.220 121.146 119.914 0.021 0.000 2.427 89 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 89 V C 2.199 178.282 176.094 -0.018 0.000 1.051 89 V CA 1.677 63.981 62.300 0.006 0.000 1.048 89 V CB -0.292 31.537 31.823 0.011 0.000 0.666 89 V HN 0.321 nan 8.190 nan 0.000 0.456 90 M N -1.128 118.453 119.600 -0.032 0.000 2.296 90 M HA -0.110 4.370 4.480 -0.000 0.000 0.265 90 M C 1.996 178.248 176.300 -0.081 0.000 1.064 90 M CA 1.475 56.715 55.300 -0.101 0.000 1.109 90 M CB -0.291 32.178 32.600 -0.218 0.000 1.396 90 M HN 0.255 nan 8.290 nan 0.000 0.430 91 L N -0.204 121.008 121.223 -0.017 0.000 2.179 91 L HA 0.136 4.476 4.340 -0.000 0.000 0.208 91 L C 1.320 178.196 176.870 0.010 0.000 1.096 91 L CA 1.312 56.163 54.840 0.019 0.000 0.779 91 L CB -0.878 41.209 42.059 0.046 0.000 0.922 91 L HN 0.456 nan 8.230 nan 0.000 0.443 92 G N -0.810 107.989 108.800 -0.001 0.000 2.725 92 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.220 92 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.220 92 G C -0.403 174.505 174.900 0.014 0.000 1.357 92 G CA -0.647 44.451 45.100 -0.003 0.000 0.866 92 G HN 0.070 nan 8.290 nan 0.000 0.548 93 E N -0.509 119.698 120.200 0.011 0.000 2.392 93 E HA 0.304 4.654 4.350 -0.000 0.000 0.256 93 E C 1.876 178.493 176.600 0.029 0.000 1.145 93 E CA 0.363 56.775 56.400 0.020 0.000 0.929 93 E CB 0.132 29.839 29.700 0.013 0.000 0.998 93 E HN 0.539 nan 8.360 nan 0.000 0.442 94 T N 0.814 115.390 114.554 0.036 0.000 2.720 94 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 94 T C 0.921 175.628 174.700 0.012 0.000 1.037 94 T CA 1.229 63.353 62.100 0.039 0.000 1.144 94 T CB -0.172 68.721 68.868 0.043 0.000 0.864 94 T HN 0.262 nan 8.240 nan 0.000 0.444 95 N N 1.741 120.442 118.700 0.001 0.000 2.401 95 N HA 0.148 4.888 4.740 -0.000 0.000 0.255 95 N C -2.165 173.342 175.510 -0.005 0.000 1.110 95 N CA -2.285 50.758 53.050 -0.012 0.000 0.949 95 N CB 1.549 40.027 38.487 -0.015 0.000 1.110 95 N HN -0.055 nan 8.380 nan 0.000 0.490 96 P HA -0.122 nan 4.420 nan 0.000 0.218 96 P C 0.505 177.798 177.300 -0.012 0.000 1.146 96 P CA 1.084 64.182 63.100 -0.003 0.000 0.813 96 P CB 0.199 31.900 31.700 0.001 0.000 0.778 97 A N -0.674 122.137 122.820 -0.014 0.000 2.119 97 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 97 A C 1.653 179.228 177.584 -0.014 0.000 1.153 97 A CA 1.357 53.385 52.037 -0.015 0.000 0.692 97 A CB -0.700 18.291 19.000 -0.015 0.000 0.799 97 A HN 0.121 nan 8.150 nan 0.000 0.458 98 D N -0.375 120.018 120.400 -0.011 0.000 2.398 98 D HA 0.104 4.744 4.640 -0.000 0.000 0.210 98 D C -0.174 176.120 176.300 -0.011 0.000 1.094 98 D CA 0.161 54.156 54.000 -0.009 0.000 0.839 98 D CB 0.375 41.174 40.800 -0.003 0.000 0.963 98 D HN 0.194 nan 8.370 nan 0.000 0.506 99 S N 1.955 117.646 115.700 -0.014 0.000 2.505 99 S HA 0.113 4.583 4.470 -0.000 0.000 0.276 99 S C 0.527 175.107 174.600 -0.034 0.000 1.274 99 S CA -0.455 57.733 58.200 -0.020 0.000 1.053 99 S CB 1.326 64.516 63.200 -0.017 0.000 0.919 99 S HN -0.026 nan 8.310 nan 0.000 0.490 100 K N 3.715 124.092 120.400 -0.037 0.000 2.326 100 K HA 0.242 4.562 4.320 -0.000 0.000 0.275 100 K C -2.517 174.041 176.600 -0.070 0.000 1.018 100 K CA -2.372 53.887 56.287 -0.047 0.000 0.962 100 K CB -0.317 32.158 32.500 -0.042 0.000 0.953 100 K HN 0.311 nan 8.250 nan 0.000 0.475 101 P HA -0.020 nan 4.420 nan 0.000 0.265 101 P C 0.776 178.011 177.300 -0.109 0.000 1.193 101 P CA 0.622 63.659 63.100 -0.105 0.000 0.765 101 P CB 0.521 32.167 31.700 -0.091 0.000 0.823 102 G N 1.649 110.362 108.800 -0.144 0.000 2.424 102 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.207 102 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.207 102 G C 0.371 175.187 174.900 -0.140 0.000 1.061 102 G CA 0.237 45.257 45.100 -0.133 0.000 0.657 102 G HN 0.856 nan 8.290 nan 0.000 0.508 103 T N -0.176 114.304 114.554 -0.123 0.000 2.828 103 T HA 0.653 5.003 4.350 -0.000 0.000 0.290 103 T C 1.764 176.395 174.700 -0.114 0.000 1.019 103 T CA 0.100 62.138 62.100 -0.103 0.000 1.031 103 T CB 1.334 70.162 68.868 -0.065 0.000 1.001 103 T HN 0.352 nan 8.240 nan 0.000 0.531 104 I N 0.508 121.049 120.570 -0.048 0.000 2.226 104 I HA -0.118 4.052 4.170 -0.000 0.000 0.245 104 I C 3.120 179.297 176.117 0.099 0.000 1.100 104 I CA 1.257 62.598 61.300 0.069 0.000 1.374 104 I CB -0.313 37.758 38.000 0.118 0.000 1.057 104 I HN 0.673 nan 8.210 nan 0.000 0.413 105 R N 0.514 121.044 120.500 0.051 0.000 2.062 105 R HA -0.051 4.289 4.340 -0.000 0.000 0.229 105 R C 2.439 178.735 176.300 -0.007 0.000 1.128 105 R CA 1.318 57.449 56.100 0.052 0.000 0.960 105 R CB -0.709 29.615 30.300 0.041 0.000 0.855 105 R HN 0.408 nan 8.270 nan 0.000 0.432 106 G N 0.793 109.560 108.800 -0.054 0.000 2.462 106 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 106 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 106 G C 0.738 175.545 174.900 -0.154 0.000 1.121 106 G CA 1.133 46.181 45.100 -0.087 0.000 0.758 106 G HN 0.236 nan 8.290 nan 0.000 0.559 107 D N -0.632 119.600 120.400 -0.280 0.000 2.277 107 D HA 0.101 4.741 4.640 -0.000 0.000 0.209 107 D C 1.287 177.301 176.300 -0.477 0.000 0.970 107 D CA 0.385 54.069 54.000 -0.526 0.000 0.874 107 D CB 0.023 40.206 40.800 -1.028 0.000 0.982 107 D HN 0.358 nan 8.370 nan 0.000 0.504 108 F N -0.022 119.920 119.950 -0.012 0.000 2.706 108 F HA 0.222 4.749 4.527 0.000 0.000 0.313 108 F C 0.828 176.628 175.800 -0.001 0.000 1.096 108 F CA -0.763 57.234 58.000 -0.005 0.000 1.219 108 F CB 0.272 39.272 39.000 -0.000 0.000 1.051 108 F HN -0.014 nan 8.300 nan 0.000 0.568 109 C N -1.947 117.429 119.300 0.126 0.000 3.336 109 C HA 0.701 5.161 4.460 -0.000 0.000 0.339 109 C C 0.690 175.698 174.990 0.031 0.000 1.468 109 C CA -0.837 58.229 59.018 0.080 0.000 1.287 109 C CB 1.017 28.809 27.740 0.087 0.000 1.682 109 C HN 0.232 nan 8.230 nan 0.000 0.451 110 I N -0.321 120.257 120.570 0.014 0.000 4.046 110 I HA 0.233 4.403 4.170 -0.000 0.000 0.285 110 I C 0.586 176.693 176.117 -0.017 0.000 1.183 110 I CA 0.214 61.512 61.300 -0.004 0.000 1.337 110 I CB 0.024 38.020 38.000 -0.006 0.000 1.478 110 I HN 0.772 nan 8.210 nan 0.000 0.452 111 Q N 1.488 121.271 119.800 -0.028 0.000 2.282 111 Q HA 0.253 4.593 4.340 -0.000 0.000 0.260 111 Q C 0.702 176.666 176.000 -0.060 0.000 0.964 111 Q CA -0.210 55.564 55.803 -0.048 0.000 0.880 111 Q CB 3.095 31.794 28.738 -0.064 0.000 1.286 111 Q HN 0.097 nan 8.270 nan 0.000 0.445 112 V N 3.916 123.790 119.914 -0.066 0.000 2.370 112 V HA -0.217 3.903 4.120 -0.000 0.000 0.252 112 V C 1.338 177.365 176.094 -0.113 0.000 1.068 112 V CA 2.836 65.087 62.300 -0.082 0.000 1.061 112 V CB -0.336 31.425 31.823 -0.103 0.000 0.656 112 V HN 0.971 nan 8.190 nan 0.000 0.455 113 G N -0.985 107.730 108.800 -0.142 0.000 2.985 113 G HA2 0.029 3.989 3.960 -0.000 0.000 0.209 113 G HA3 0.029 3.989 3.960 -0.000 0.000 0.209 113 G C 0.918 175.631 174.900 -0.311 0.000 1.165 113 G CA -0.214 44.772 45.100 -0.191 0.000 0.776 113 G HN 0.406 nan 8.290 nan 0.000 0.541 114 R N 1.030 121.398 120.500 -0.220 0.000 2.701 114 R HA 0.098 4.438 4.340 -0.000 0.000 0.281 114 R C -0.110 176.173 176.300 -0.027 0.000 1.367 114 R CA -0.322 55.635 56.100 -0.238 0.000 1.510 114 R CB 0.200 30.358 30.300 -0.236 0.000 1.306 114 R HN 0.370 nan 8.270 nan 0.000 0.682 115 N N 1.483 120.218 118.700 0.057 0.000 2.327 115 N HA -0.010 4.730 4.740 -0.000 0.000 0.231 115 N C 1.250 176.842 175.510 0.137 0.000 1.130 115 N CA -0.032 53.070 53.050 0.086 0.000 0.845 115 N CB -0.486 38.041 38.487 0.067 0.000 1.073 115 N HN 0.616 nan 8.380 nan 0.000 0.496 116 I N -4.068 116.603 120.570 0.169 0.000 3.780 116 I HA -0.370 3.800 4.170 -0.000 0.000 0.159 116 I C -0.433 175.766 176.117 0.137 0.000 0.404 116 I CA 1.494 62.887 61.300 0.156 0.000 1.233 116 I CB -1.238 36.835 38.000 0.122 0.000 1.073 116 I HN 0.251 nan 8.210 nan 0.000 0.236 117 I N 0.215 120.870 120.570 0.141 0.000 2.752 117 I HA 0.510 4.680 4.170 -0.000 0.000 0.295 117 I C -0.708 175.499 176.117 0.151 0.000 1.219 117 I CA -0.812 60.558 61.300 0.116 0.000 1.030 117 I CB 1.778 39.841 38.000 0.105 0.000 1.259 117 I HN 0.282 nan 8.210 nan 0.000 0.423 118 H N 5.365 124.447 119.070 0.020 0.000 2.457 118 H HA 0.809 5.365 4.556 -0.000 0.000 0.335 118 H C -0.552 174.771 175.328 -0.008 0.000 1.115 118 H CA -0.080 56.000 56.048 0.053 0.000 1.219 118 H CB 1.794 31.604 29.762 0.080 0.000 1.471 118 H HN 0.686 nan 8.280 nan 0.000 0.491 119 G N 1.701 110.096 108.800 -0.676 0.000 2.714 119 G HA2 0.420 4.380 3.960 -0.000 0.000 0.292 119 G HA3 0.420 4.380 3.960 -0.000 0.000 0.292 119 G C -1.155 173.352 174.900 -0.655 0.000 1.308 119 G CA -0.957 43.801 45.100 -0.571 0.000 0.964 119 G HN 0.634 nan 8.290 nan 0.000 0.484 120 S N -0.250 115.301 115.700 -0.249 0.000 2.465 120 S HA 0.203 4.673 4.470 -0.000 0.000 0.279 120 S C 1.004 175.610 174.600 0.010 0.000 1.201 120 S CA -0.126 58.053 58.200 -0.035 0.000 1.053 120 S CB 1.401 64.634 63.200 0.054 0.000 0.953 120 S HN 0.758 nan 8.310 nan 0.000 0.488 121 D N 2.014 122.457 120.400 0.071 0.000 2.263 121 D HA -0.069 4.571 4.640 -0.000 0.000 0.208 121 D C 0.712 177.045 176.300 0.055 0.000 0.971 121 D CA 0.741 54.786 54.000 0.075 0.000 0.867 121 D CB 0.091 40.959 40.800 0.112 0.000 0.929 121 D HN 0.437 nan 8.370 nan 0.000 0.492 122 S N -2.060 113.670 115.700 0.050 0.000 2.615 122 S HA 0.349 4.819 4.470 -0.000 0.000 0.269 122 S C 0.529 175.149 174.600 0.034 0.000 1.161 122 S CA -0.552 57.671 58.200 0.039 0.000 0.817 122 S CB 1.450 64.674 63.200 0.040 0.000 1.131 122 S HN -0.133 nan 8.310 nan 0.000 0.467 123 V N 1.115 121.045 119.914 0.027 0.000 2.453 123 V HA -0.077 4.043 4.120 -0.000 0.000 0.247 123 V C 2.669 178.777 176.094 0.023 0.000 1.048 123 V CA 2.136 64.450 62.300 0.023 0.000 1.049 123 V CB -1.227 30.606 31.823 0.017 0.000 0.672 123 V HN 1.011 nan 8.190 nan 0.000 0.457 124 E N 0.751 120.965 120.200 0.023 0.000 2.048 124 E HA -0.275 4.075 4.350 -0.000 0.000 0.202 124 E C 2.380 178.991 176.600 0.019 0.000 1.021 124 E CA 2.102 58.513 56.400 0.019 0.000 0.825 124 E CB -0.183 29.530 29.700 0.021 0.000 0.756 124 E HN 0.560 nan 8.360 nan 0.000 0.454 125 S N -0.047 115.669 115.700 0.027 0.000 2.382 125 S HA -0.149 4.321 4.470 -0.000 0.000 0.228 125 S C 1.900 176.520 174.600 0.033 0.000 1.027 125 S CA 0.889 59.103 58.200 0.023 0.000 0.991 125 S CB -0.241 62.986 63.200 0.044 0.000 0.823 125 S HN 0.487 nan 8.310 nan 0.000 0.469 126 A N 1.863 124.714 122.820 0.052 0.000 1.865 126 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 126 A C 2.112 179.734 177.584 0.063 0.000 1.191 126 A CA 1.383 53.467 52.037 0.079 0.000 0.623 126 A CB -0.520 18.516 19.000 0.059 0.000 0.826 126 A HN 0.324 nan 8.150 nan 0.000 0.444 127 E N -0.191 120.031 120.200 0.036 0.000 2.051 127 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 127 E C 1.982 178.592 176.600 0.018 0.000 0.991 127 E CA 1.442 57.858 56.400 0.027 0.000 0.799 127 E CB -0.397 29.313 29.700 0.017 0.000 0.748 127 E HN 0.695 nan 8.360 nan 0.000 0.449 128 K N 0.935 121.338 120.400 0.004 0.000 2.034 128 K HA -0.224 4.096 4.320 -0.000 0.000 0.214 128 K C 2.067 178.649 176.600 -0.030 0.000 1.051 128 K CA 1.944 58.220 56.287 -0.018 0.000 0.931 128 K CB -0.008 32.474 32.500 -0.030 0.000 0.715 128 K HN 0.071 nan 8.250 nan 0.000 0.446 129 E N 0.221 120.406 120.200 -0.024 0.000 2.047 129 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 129 E C 2.141 178.728 176.600 -0.021 0.000 0.987 129 E CA 1.421 57.805 56.400 -0.027 0.000 0.799 129 E CB -0.117 29.594 29.700 0.018 0.000 0.752 129 E HN 0.314 nan 8.360 nan 0.000 0.449 130 I N 0.884 121.472 120.570 0.029 0.000 2.151 130 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 130 I C 2.492 178.693 176.117 0.140 0.000 1.080 130 I CA 1.494 62.857 61.300 0.105 0.000 1.339 130 I CB -0.465 37.596 38.000 0.102 0.000 1.039 130 I HN 0.204 nan 8.210 nan 0.000 0.409 131 G N 0.252 109.094 108.800 0.070 0.000 2.443 131 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 131 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 131 G C 1.584 176.474 174.900 -0.018 0.000 1.131 131 G CA 0.315 45.447 45.100 0.053 0.000 0.775 131 G HN 0.252 nan 8.290 nan 0.000 0.547 132 L N -0.692 120.485 121.223 -0.076 0.000 2.093 132 L HA 0.147 4.487 4.340 -0.000 0.000 0.208 132 L C 2.213 178.855 176.870 -0.381 0.000 1.085 132 L CA 1.356 56.045 54.840 -0.252 0.000 0.755 132 L CB -0.515 41.331 42.059 -0.356 0.000 0.904 132 L HN 0.402 nan 8.230 nan 0.000 0.435 133 W N -1.888 119.200 121.300 -0.354 0.000 2.704 133 W HA 0.201 4.861 4.660 -0.000 0.000 0.266 133 W C 0.381 176.539 176.519 -0.602 0.000 1.266 133 W CA -0.340 56.721 57.345 -0.473 0.000 1.377 133 W CB -0.219 28.898 29.460 -0.573 0.000 1.082 133 W HN -0.152 nan 8.180 nan 0.000 0.608 134 F N -0.420 119.514 119.950 -0.026 0.000 2.520 134 F HA 0.373 4.900 4.527 -0.000 0.000 0.322 134 F C 0.124 175.839 175.800 -0.141 0.000 1.103 134 F CA -1.409 56.552 58.000 -0.065 0.000 0.926 134 F CB 0.938 39.959 39.000 0.035 0.000 1.154 134 F HN -0.309 nan 8.300 nan 0.000 0.453 135 H N 3.191 122.387 119.070 0.210 0.000 2.481 135 H HA 0.207 4.763 4.556 0.000 0.000 0.339 135 H C -1.673 173.734 175.328 0.132 0.000 1.131 135 H CA -1.672 54.452 56.048 0.127 0.000 1.301 135 H CB 0.921 30.727 29.762 0.074 0.000 1.476 135 H HN 0.340 nan 8.280 nan 0.000 0.529 136 P HA -0.224 nan 4.420 nan 0.000 0.217 136 P C 0.791 178.154 177.300 0.105 0.000 1.148 136 P CA 1.441 64.612 63.100 0.119 0.000 0.834 136 P CB 0.275 32.023 31.700 0.080 0.000 0.783 137 E N -0.206 120.068 120.200 0.123 0.000 2.097 137 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 137 E C 1.904 178.571 176.600 0.113 0.000 1.000 137 E CA 1.193 57.652 56.400 0.099 0.000 0.804 137 E CB -0.405 29.352 29.700 0.095 0.000 0.740 137 E HN 0.483 nan 8.360 nan 0.000 0.454 138 E N 0.425 120.728 120.200 0.173 0.000 2.208 138 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 138 E C 0.400 177.070 176.600 0.117 0.000 0.988 138 E CA 0.070 56.591 56.400 0.201 0.000 0.828 138 E CB 0.108 30.025 29.700 0.361 0.000 0.763 138 E HN 0.179 nan 8.360 nan 0.000 0.478 139 L N 2.055 123.307 121.223 0.048 0.000 2.453 139 L HA 0.094 4.434 4.340 -0.000 0.000 0.272 139 L C -0.031 176.823 176.870 -0.027 0.000 1.182 139 L CA -0.340 54.452 54.840 -0.081 0.000 0.858 139 L CB 0.619 42.617 42.059 -0.103 0.000 1.120 139 L HN -0.125 nan 8.230 nan 0.000 0.474 140 V N 1.696 121.589 119.914 -0.036 0.000 2.630 140 V HA 0.337 4.457 4.120 -0.000 0.000 0.305 140 V C -0.524 175.606 176.094 0.060 0.000 1.046 140 V CA -0.621 61.706 62.300 0.046 0.000 0.934 140 V CB 2.048 33.931 31.823 0.099 0.000 1.003 140 V HN 0.741 nan 8.190 nan 0.000 0.451 141 D N 1.828 122.293 120.400 0.108 0.000 2.629 141 D HA 0.684 5.324 4.640 -0.000 0.000 0.250 141 D C -1.207 175.212 176.300 0.199 0.000 1.126 141 D CA -0.225 53.813 54.000 0.065 0.000 0.852 141 D CB 1.430 42.245 40.800 0.026 0.000 1.335 141 D HN 0.593 nan 8.370 nan 0.000 0.518 142 Y N -0.888 119.407 120.300 -0.008 0.000 2.741 142 Y HA 0.529 5.079 4.550 -0.000 0.000 0.339 142 Y C -1.625 174.287 175.900 0.021 0.000 1.226 142 Y CA -1.164 56.940 58.100 0.006 0.000 1.072 142 Y CB 0.734 39.197 38.460 0.006 0.000 1.331 142 Y HN 0.131 nan 8.280 nan 0.000 0.453 143 T N 1.761 116.407 114.554 0.154 0.000 2.794 143 T HA 0.414 4.764 4.350 -0.000 0.000 0.280 143 T C -0.320 174.493 174.700 0.189 0.000 0.987 143 T CA -0.634 61.510 62.100 0.072 0.000 0.993 143 T CB 1.254 70.165 68.868 0.072 0.000 0.939 143 T HN 0.781 nan 8.240 nan 0.000 0.449 144 S N 1.525 117.296 115.700 0.118 0.000 2.498 144 S HA 0.004 4.474 4.470 -0.000 0.000 0.281 144 S C 1.974 176.676 174.600 0.170 0.000 1.265 144 S CA -0.710 57.605 58.200 0.192 0.000 1.071 144 S CB -0.564 62.736 63.200 0.166 0.000 0.894 144 S HN 0.981 nan 8.310 nan 0.000 0.491 145 C N 4.064 123.468 119.300 0.174 0.000 2.400 145 C HA 0.069 4.529 4.460 -0.000 0.000 0.291 145 C C 2.118 177.215 174.990 0.179 0.000 1.372 145 C CA 0.614 59.722 59.018 0.150 0.000 1.800 145 C CB -2.054 25.764 27.740 0.130 0.000 1.869 145 C HN 0.910 nan 8.230 nan 0.000 0.533 146 A N -0.535 122.397 122.820 0.187 0.000 2.308 146 A HA 0.123 4.443 4.320 -0.000 0.000 0.217 146 A C 2.284 179.988 177.584 0.200 0.000 1.216 146 A CA 0.556 52.737 52.037 0.239 0.000 0.864 146 A CB -0.680 18.426 19.000 0.177 0.000 0.902 146 A HN 0.722 nan 8.150 nan 0.000 0.499 147 Q N 0.909 120.802 119.800 0.156 0.000 2.133 147 Q HA -0.250 4.090 4.340 -0.000 0.000 0.208 147 Q C 1.320 177.390 176.000 0.117 0.000 0.991 147 Q CA 2.003 57.911 55.803 0.176 0.000 0.867 147 Q CB -0.232 28.600 28.738 0.158 0.000 0.911 147 Q HN 0.735 nan 8.270 nan 0.000 0.417 148 N N -0.726 117.954 118.700 -0.034 0.000 2.289 148 N HA -0.171 4.569 4.740 -0.000 0.000 0.184 148 N C 1.166 176.445 175.510 -0.386 0.000 1.016 148 N CA 1.294 54.187 53.050 -0.262 0.000 0.872 148 N CB -0.240 37.965 38.487 -0.471 0.000 0.973 148 N HN 0.439 nan 8.380 nan 0.000 0.433 149 W N 0.744 122.051 121.300 0.011 0.000 2.863 149 W HA 0.307 4.967 4.660 -0.000 0.000 0.258 149 W C 1.887 178.352 176.519 -0.089 0.000 1.298 149 W CA -0.469 56.859 57.345 -0.027 0.000 1.451 149 W CB -0.082 29.362 29.460 -0.026 0.000 1.107 149 W HN -0.062 nan 8.180 nan 0.000 0.641 150 I N -1.591 118.987 120.570 0.014 0.000 2.480 150 I HA -0.084 4.086 4.170 -0.000 0.000 0.251 150 I C -0.248 175.578 176.117 -0.485 0.000 1.124 150 I CA 0.868 61.981 61.300 -0.313 0.000 1.444 150 I CB -0.049 37.657 38.000 -0.491 0.000 1.098 150 I HN -0.213 nan 8.210 nan 0.000 0.428 151 Y N 0.504 120.805 120.300 0.002 0.000 2.442 151 Y HA 0.374 4.924 4.550 -0.000 0.000 0.344 151 Y C -0.001 175.871 175.900 -0.047 0.000 0.976 151 Y CA -1.607 56.485 58.100 -0.013 0.000 1.040 151 Y CB 0.859 39.314 38.460 -0.008 0.000 1.228 151 Y HN -0.043 nan 8.280 nan 0.000 0.451 152 E N 0.000 120.264 120.200 0.106 0.000 2.725 152 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 152 E CA 0.000 56.418 56.400 0.030 0.000 0.976 152 E CB 0.000 29.709 29.700 0.014 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440