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 1m6p_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKTcDLVGEK GKESEKELAL LKRLTPLFQK SFESTXXXXX XMYSYVFRVc DATA SEQUENCE REAGQHSSGA GLVQIQKSNG KETVVGRFNE TQIFQGSNWI MLIYKGGDEY DATA SEQUENCE DNHcGREQRR AVVMIScNRH TLADNFNPVS EERGKVQDcF YLFEMDSSLA DATA SEQUENCE cS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.619 176.600 0.032 0.000 1.382 3 E CA 0.000 56.418 56.400 0.029 0.000 0.976 3 E CB 0.000 29.725 29.700 0.041 0.000 0.812 4 K N 1.703 122.118 120.400 0.024 0.000 2.349 4 K HA 0.440 4.761 4.320 0.002 0.000 0.288 4 K C -0.170 176.429 176.600 -0.002 0.000 1.058 4 K CA 0.521 56.833 56.287 0.042 0.000 0.953 4 K CB 0.460 32.995 32.500 0.058 0.000 0.997 4 K HN 0.603 nan 8.250 nan 0.000 0.477 5 T N 0.260 114.836 114.554 0.037 0.000 2.587 5 T HA 0.300 4.651 4.350 0.002 0.000 0.282 5 T C -0.494 174.265 174.700 0.097 0.000 1.018 5 T CA -0.818 61.236 62.100 -0.075 0.000 1.120 5 T CB 0.132 68.970 68.868 -0.050 0.000 1.538 5 T HN 0.508 nan 8.240 nan 0.000 0.480 6 c N 2.258 120.879 118.600 0.034 0.000 2.637 6 c HA 0.524 5.095 4.570 0.002 0.000 0.418 6 c C -0.050 174.132 174.090 0.154 0.000 1.319 6 c CA -0.092 56.344 56.329 0.178 0.000 1.949 6 c CB -0.875 41.730 42.510 0.157 0.000 2.639 6 c HN 0.622 nan 8.230 nan 0.000 0.594 7 D N 2.734 123.222 120.400 0.147 0.000 2.217 7 D HA 0.543 5.184 4.640 0.002 0.000 0.243 7 D C -0.201 176.161 176.300 0.103 0.000 1.054 7 D CA -0.011 54.047 54.000 0.096 0.000 0.838 7 D CB 1.299 42.129 40.800 0.050 0.000 1.162 7 D HN 0.376 nan 8.370 nan 0.000 0.472 8 L N 0.698 121.976 121.223 0.092 0.000 2.365 8 L HA 0.434 4.775 4.340 0.002 0.000 0.267 8 L C 0.544 177.456 176.870 0.070 0.000 1.033 8 L CA -1.283 53.613 54.840 0.093 0.000 0.802 8 L CB 1.293 43.407 42.059 0.091 0.000 1.267 8 L HN 0.026 nan 8.230 nan 0.000 0.457 9 V N 1.067 121.023 119.914 0.069 0.000 2.585 9 V HA 0.585 4.706 4.120 0.002 0.000 0.296 9 V C 0.422 176.541 176.094 0.042 0.000 1.035 9 V CA 1.111 63.442 62.300 0.052 0.000 1.084 9 V CB 0.253 32.105 31.823 0.050 0.000 0.953 9 V HN 0.942 nan 8.190 nan 0.000 0.483 10 G N 5.405 114.225 108.800 0.033 0.000 2.515 10 G HA2 -0.063 3.898 3.960 0.002 0.000 0.686 10 G HA3 -0.063 3.898 3.960 0.002 0.000 0.686 10 G C -0.803 174.113 174.900 0.026 0.000 1.274 10 G CA -0.704 44.413 45.100 0.027 0.000 0.874 10 G HN 0.784 nan 8.290 nan 0.000 0.631 11 E N 0.891 121.104 120.200 0.021 0.000 2.398 11 E HA 0.171 4.522 4.350 0.002 0.000 0.263 11 E C 0.856 177.470 176.600 0.022 0.000 1.046 11 E CA -0.097 56.315 56.400 0.019 0.000 0.908 11 E CB 0.619 30.328 29.700 0.015 0.000 0.963 11 E HN 0.660 nan 8.360 nan 0.000 0.431 12 K N 0.427 120.840 120.400 0.022 0.000 2.511 12 K HA 0.058 4.379 4.320 0.002 0.000 0.277 12 K C 1.005 177.620 176.600 0.024 0.000 1.025 12 K CA 0.584 56.886 56.287 0.025 0.000 1.112 12 K CB -0.186 32.327 32.500 0.023 0.000 0.859 12 K HN 0.752 nan 8.250 nan 0.000 0.485 13 G N 3.029 111.845 108.800 0.028 0.000 2.284 13 G HA2 -0.337 3.624 3.960 0.002 0.000 0.247 13 G HA3 -0.337 3.624 3.960 0.002 0.000 0.247 13 G C 0.285 175.199 174.900 0.023 0.000 1.012 13 G CA 0.360 45.475 45.100 0.025 0.000 0.618 13 G HN 0.618 nan 8.290 nan 0.000 0.521 14 K N 1.241 121.655 120.400 0.023 0.000 2.832 14 K HA 0.397 4.718 4.320 0.002 0.000 0.211 14 K C 0.022 176.637 176.600 0.024 0.000 1.112 14 K CA -0.136 56.163 56.287 0.021 0.000 1.108 14 K CB 0.579 33.089 32.500 0.017 0.000 0.899 14 K HN 0.501 nan 8.250 nan 0.000 0.464 15 E N 0.705 120.924 120.200 0.030 0.000 2.254 15 E HA 0.141 4.492 4.350 0.002 0.000 0.261 15 E C -0.290 176.330 176.600 0.034 0.000 1.051 15 E CA -0.601 55.821 56.400 0.036 0.000 0.902 15 E CB 0.947 30.675 29.700 0.047 0.000 1.168 15 E HN -0.015 nan 8.360 nan 0.000 0.423 16 S N 0.620 116.342 115.700 0.037 0.000 2.546 16 S HA -0.083 4.388 4.470 0.002 0.000 0.290 16 S C 0.916 175.538 174.600 0.036 0.000 1.290 16 S CA -0.116 58.104 58.200 0.033 0.000 1.069 16 S CB 0.425 63.647 63.200 0.037 0.000 0.846 16 S HN 0.571 nan 8.310 nan 0.000 0.495 17 E N 4.139 124.355 120.200 0.027 0.000 2.274 17 E HA -0.014 4.337 4.350 0.002 0.000 0.194 17 E C 1.661 178.278 176.600 0.028 0.000 0.996 17 E CA 1.377 57.793 56.400 0.026 0.000 0.840 17 E CB 0.041 29.752 29.700 0.017 0.000 0.772 17 E HN 0.751 nan 8.360 nan 0.000 0.491 18 K N 0.122 120.539 120.400 0.028 0.000 2.057 18 K HA -0.115 4.206 4.320 0.002 0.000 0.206 18 K C 2.040 178.669 176.600 0.048 0.000 1.050 18 K CA 1.489 57.794 56.287 0.030 0.000 0.935 18 K CB -0.038 32.479 32.500 0.029 0.000 0.715 18 K HN 0.207 nan 8.250 nan 0.000 0.439 19 E N 0.788 121.027 120.200 0.064 0.000 2.107 19 E HA -0.117 4.234 4.350 0.002 0.000 0.191 19 E C 2.115 178.764 176.600 0.081 0.000 0.982 19 E CA 0.665 57.117 56.400 0.086 0.000 0.809 19 E CB -0.022 29.738 29.700 0.100 0.000 0.756 19 E HN 0.211 nan 8.360 nan 0.000 0.459 20 L N 0.787 122.051 121.223 0.067 0.000 2.012 20 L HA -0.203 4.138 4.340 0.002 0.000 0.210 20 L C 2.627 179.530 176.870 0.055 0.000 1.073 20 L CA 1.146 56.025 54.840 0.066 0.000 0.748 20 L CB -0.500 41.590 42.059 0.052 0.000 0.891 20 L HN 0.142 nan 8.230 nan 0.000 0.431 21 A N -0.226 122.617 122.820 0.038 0.000 1.972 21 A HA -0.165 4.156 4.320 0.002 0.000 0.219 21 A C 2.261 179.858 177.584 0.021 0.000 1.169 21 A CA 1.393 53.443 52.037 0.022 0.000 0.635 21 A CB -0.592 18.414 19.000 0.010 0.000 0.810 21 A HN 0.367 nan 8.150 nan 0.000 0.446 22 L N -0.771 120.474 121.223 0.037 0.000 2.027 22 L HA -0.142 4.199 4.340 0.002 0.000 0.206 22 L C 2.552 179.460 176.870 0.064 0.000 1.074 22 L CA 0.994 55.858 54.840 0.039 0.000 0.745 22 L CB -0.468 41.621 42.059 0.050 0.000 0.898 22 L HN 0.385 nan 8.230 nan 0.000 0.433 23 L N -0.487 120.800 121.223 0.107 0.000 2.042 23 L HA -0.263 4.078 4.340 0.002 0.000 0.210 23 L C 2.723 179.652 176.870 0.098 0.000 1.076 23 L CA 1.367 56.320 54.840 0.187 0.000 0.749 23 L CB -0.613 41.583 42.059 0.229 0.000 0.893 23 L HN 0.245 nan 8.230 nan 0.000 0.432 24 K N -0.078 120.345 120.400 0.038 0.000 2.009 24 K HA -0.241 4.080 4.320 0.002 0.000 0.210 24 K C 2.254 178.796 176.600 -0.097 0.000 1.049 24 K CA 1.481 57.745 56.287 -0.039 0.000 0.929 24 K CB -0.286 32.203 32.500 -0.018 0.000 0.714 24 K HN 0.217 nan 8.250 nan 0.000 0.440 25 R N 1.162 121.629 120.500 -0.055 0.000 2.127 25 R HA -0.095 4.246 4.340 0.002 0.000 0.238 25 R C 1.964 178.211 176.300 -0.089 0.000 1.134 25 R CA 1.046 57.108 56.100 -0.063 0.000 0.975 25 R CB -0.099 30.180 30.300 -0.035 0.000 0.865 25 R HN 0.184 nan 8.270 nan 0.000 0.447 26 L N 0.159 121.335 121.223 -0.079 0.000 2.599 26 L HA 0.006 4.347 4.340 0.002 0.000 0.230 26 L C 1.738 178.389 176.870 -0.364 0.000 1.141 26 L CA 0.291 55.086 54.840 -0.074 0.000 0.877 26 L CB -0.198 41.931 42.059 0.117 0.000 1.009 26 L HN 0.210 nan 8.230 nan 0.000 0.447 27 T N 1.220 115.380 114.554 -0.655 0.000 2.649 27 T HA -0.139 4.212 4.350 0.002 0.000 0.268 27 T C -0.404 173.871 174.700 -0.709 0.000 1.036 27 T CA 1.751 63.150 62.100 -1.169 0.000 1.157 27 T CB -1.062 67.409 68.868 -0.662 0.000 0.861 27 T HN 0.351 nan 8.240 nan 0.000 0.445 28 P HA 0.030 nan 4.420 nan 0.000 0.228 28 P C 1.218 178.481 177.300 -0.061 0.000 1.151 28 P CA 0.851 63.856 63.100 -0.157 0.000 0.770 28 P CB -0.268 31.376 31.700 -0.093 0.000 0.786 29 L N -2.685 118.527 121.223 -0.018 0.000 2.375 29 L HA 0.033 4.373 4.340 0.002 0.000 0.215 29 L C 2.400 179.392 176.870 0.204 0.000 1.108 29 L CA 0.335 55.269 54.840 0.155 0.000 0.830 29 L CB -0.858 41.351 42.059 0.251 0.000 0.959 29 L HN -0.169 nan 8.230 nan 0.000 0.457 30 F N 1.839 121.748 119.950 -0.068 0.000 2.115 30 F HA -0.310 4.218 4.527 0.001 0.000 0.300 30 F C 2.748 178.445 175.800 -0.172 0.000 1.092 30 F CA 1.535 59.457 58.000 -0.130 0.000 1.245 30 F CB -1.146 37.788 39.000 -0.111 0.000 0.995 30 F HN 0.368 nan 8.300 nan 0.000 0.481 31 Q N 0.589 120.423 119.800 0.056 0.000 2.472 31 Q HA -0.037 4.304 4.340 0.002 0.000 0.208 31 Q C 0.270 176.183 176.000 -0.145 0.000 0.958 31 Q CA 0.594 56.366 55.803 -0.051 0.000 0.932 31 Q CB -0.218 28.498 28.738 -0.038 0.000 1.007 31 Q HN 0.302 nan 8.270 nan 0.000 0.508 32 K N 0.895 121.170 120.400 -0.209 0.000 2.098 32 K HA 0.431 4.752 4.320 0.002 0.000 0.244 32 K C -0.654 175.552 176.600 -0.658 0.000 1.014 32 K CA -0.429 55.599 56.287 -0.433 0.000 0.917 32 K CB 1.529 33.724 32.500 -0.509 0.000 1.072 32 K HN -0.090 nan 8.250 nan 0.000 0.477 33 S N 0.970 116.190 115.700 -0.800 0.000 2.571 33 S HA 0.600 5.070 4.470 0.002 0.000 0.284 33 S C -1.636 172.483 174.600 -0.803 0.000 1.128 33 S CA -0.798 56.999 58.200 -0.672 0.000 0.970 33 S CB 0.313 63.312 63.200 -0.335 0.000 1.039 33 S HN 0.377 nan 8.310 nan 0.000 0.485 34 F N 2.301 122.146 119.950 -0.176 0.000 2.495 34 F HA 0.641 5.170 4.527 0.002 0.000 0.327 34 F C 0.394 176.143 175.800 -0.084 0.000 1.103 34 F CA -0.743 57.176 58.000 -0.135 0.000 0.949 34 F CB 1.803 40.645 39.000 -0.262 0.000 1.142 34 F HN 0.557 nan 8.300 nan 0.000 0.457 35 E N 0.870 121.271 120.200 0.335 0.000 2.292 35 E HA 0.461 4.812 4.350 0.002 0.000 0.272 35 E C -1.040 175.901 176.600 0.568 0.000 0.881 35 E CA -0.760 55.879 56.400 0.398 0.000 0.754 35 E CB 1.713 31.548 29.700 0.225 0.000 1.201 35 E HN 0.667 nan 8.360 nan 0.000 0.425 36 S N 1.903 117.972 115.700 0.614 0.000 2.579 36 S HA 0.240 4.711 4.470 0.002 0.000 0.275 36 S C 0.430 175.193 174.600 0.272 0.000 1.345 36 S CA -0.303 58.140 58.200 0.405 0.000 1.031 36 S CB 0.944 64.389 63.200 0.408 0.000 0.892 36 S HN 0.547 nan 8.310 nan 0.000 0.529 45 Y N -0.078 120.243 120.300 0.034 0.000 2.598 45 Y HA 0.750 5.301 4.550 0.001 0.000 0.340 45 Y C -0.050 175.824 175.900 -0.042 0.000 1.038 45 Y CA -1.164 56.901 58.100 -0.059 0.000 1.100 45 Y CB 1.725 40.079 38.460 -0.177 0.000 1.281 45 Y HN 0.004 nan 8.280 nan 0.000 0.488 46 S N 0.500 116.224 115.700 0.040 0.000 2.513 46 S HA 0.728 5.199 4.470 0.002 0.000 0.299 46 S C -1.952 172.608 174.600 -0.065 0.000 1.087 46 S CA -0.447 57.807 58.200 0.090 0.000 1.012 46 S CB 0.447 63.703 63.200 0.093 0.000 1.044 46 S HN 0.469 nan 8.310 nan 0.000 0.485 47 Y N 1.860 122.337 120.300 0.295 0.000 2.409 47 Y HA 0.621 5.172 4.550 0.002 0.000 0.343 47 Y C -0.328 175.771 175.900 0.332 0.000 0.973 47 Y CA -0.816 57.483 58.100 0.331 0.000 1.064 47 Y CB 2.090 40.839 38.460 0.482 0.000 1.207 47 Y HN 0.421 nan 8.280 nan 0.000 0.452 48 V N 4.588 124.694 119.914 0.321 0.000 2.487 48 V HA 0.412 4.533 4.120 0.002 0.000 0.298 48 V C -1.190 174.966 176.094 0.103 0.000 1.028 48 V CA -0.936 61.462 62.300 0.163 0.000 0.860 48 V CB 1.694 33.562 31.823 0.076 0.000 0.991 48 V HN 0.570 nan 8.190 nan 0.000 0.427 49 F N 5.538 125.326 119.950 -0.270 0.000 2.540 49 F HA 0.815 5.343 4.527 0.002 0.000 0.317 49 F C -0.307 175.430 175.800 -0.104 0.000 1.104 49 F CA -0.780 57.042 58.000 -0.296 0.000 0.913 49 F CB 1.607 40.114 39.000 -0.823 0.000 1.170 49 F HN 0.403 nan 8.300 nan 0.000 0.450 50 R N 4.136 124.219 120.500 -0.696 0.000 2.725 50 R HA 0.609 4.950 4.340 0.002 0.000 0.277 50 R C -1.783 174.092 176.300 -0.709 0.000 0.987 50 R CA -1.251 54.441 56.100 -0.680 0.000 0.901 50 R CB 2.479 32.538 30.300 -0.401 0.000 1.207 50 R HN 0.471 nan 8.270 nan 0.000 0.463 51 V N 2.127 121.726 119.914 -0.525 0.000 2.368 51 V HA 0.054 4.175 4.120 0.002 0.000 0.266 51 V C 0.553 176.342 176.094 -0.508 0.000 1.045 51 V CA -0.460 61.680 62.300 -0.266 0.000 0.899 51 V CB 0.742 32.589 31.823 0.040 0.000 1.006 51 V HN 1.053 nan 8.190 nan 0.000 0.470 52 c N 3.514 121.825 118.600 -0.481 0.000 4.331 52 c HA -0.145 4.426 4.570 0.002 0.000 0.293 52 c C 0.845 174.152 174.090 -1.305 0.000 1.436 52 c CA 0.781 56.584 56.329 -0.877 0.000 1.993 52 c CB -2.724 39.123 42.510 -1.105 0.000 1.266 52 c HN 0.989 nan 8.230 nan 0.000 0.795 53 R N -0.206 119.564 120.500 -1.217 0.000 2.740 53 R HA 0.536 4.877 4.340 0.002 0.000 0.273 53 R C -0.629 175.243 176.300 -0.712 0.000 0.998 53 R CA -0.563 54.946 56.100 -0.985 0.000 0.900 53 R CB 0.818 30.789 30.300 -0.547 0.000 1.223 53 R HN 0.213 nan 8.270 nan 0.000 0.466 54 E N 1.656 121.651 120.200 -0.341 0.000 2.406 54 E HA 0.125 4.476 4.350 0.002 0.000 0.258 54 E C -0.244 176.307 176.600 -0.082 0.000 1.043 54 E CA 0.663 57.056 56.400 -0.012 0.000 0.929 54 E CB 1.131 30.860 29.700 0.049 0.000 0.969 54 E HN 0.619 nan 8.360 nan 0.000 0.462 55 A N 4.005 126.800 122.820 -0.041 0.000 2.147 55 A HA 0.302 4.623 4.320 0.002 0.000 0.211 55 A C 1.110 178.679 177.584 -0.025 0.000 1.160 55 A CA 0.602 52.605 52.037 -0.056 0.000 0.781 55 A CB -0.001 18.983 19.000 -0.026 0.000 0.842 55 A HN 0.616 nan 8.150 nan 0.000 0.475 56 G N -1.850 106.948 108.800 -0.003 0.000 2.531 56 G HA2 0.465 4.426 3.960 0.002 0.000 0.313 56 G HA3 0.465 4.426 3.960 0.002 0.000 0.313 56 G C 0.008 174.882 174.900 -0.043 0.000 1.238 56 G CA -0.227 44.875 45.100 0.004 0.000 0.994 56 G HN 0.052 nan 8.290 nan 0.000 0.493 57 Q N -0.537 119.204 119.800 -0.100 0.000 2.172 57 Q HA 0.149 4.490 4.340 0.002 0.000 0.217 57 Q C 0.082 175.803 176.000 -0.464 0.000 0.832 57 Q CA 0.009 55.653 55.803 -0.264 0.000 1.010 57 Q CB 0.486 29.030 28.738 -0.323 0.000 1.133 57 Q HN 0.686 nan 8.270 nan 0.000 0.489 58 H N -0.531 118.528 119.070 -0.019 0.000 2.649 58 H HA 0.236 4.793 4.556 0.001 0.000 0.258 58 H C 0.014 175.328 175.328 -0.023 0.000 1.165 58 H CA -0.399 55.637 56.048 -0.020 0.000 1.006 58 H CB 0.915 30.664 29.762 -0.021 0.000 1.743 58 H HN 0.004 nan 8.280 nan 0.000 0.609 59 S N 0.613 116.335 115.700 0.037 0.000 3.581 59 S HA -0.168 4.303 4.470 0.002 0.000 0.354 59 S C 1.316 175.922 174.600 0.009 0.000 1.059 59 S CA 0.904 59.115 58.200 0.018 0.000 1.060 59 S CB -1.253 61.953 63.200 0.009 0.000 0.908 59 S HN 0.485 nan 8.310 nan 0.000 0.475 60 S N -0.246 115.462 115.700 0.013 0.000 2.575 60 S HA 0.407 4.878 4.470 0.002 0.000 0.215 60 S C 1.555 176.096 174.600 -0.099 0.000 0.966 60 S CA 0.348 58.530 58.200 -0.030 0.000 0.911 60 S CB 0.563 63.754 63.200 -0.015 0.000 0.780 60 S HN 1.603 nan 8.310 nan 0.000 0.514 61 G N 1.672 110.410 108.800 -0.103 0.000 2.160 61 G HA2 -0.160 3.801 3.960 0.002 0.000 0.244 61 G HA3 -0.160 3.801 3.960 0.002 0.000 0.244 61 G C 0.087 174.808 174.900 -0.298 0.000 1.022 61 G CA -0.056 44.867 45.100 -0.295 0.000 0.741 61 G HN 0.839 nan 8.290 nan 0.000 0.508 62 A N -0.482 122.304 122.820 -0.056 0.000 2.354 62 A HA 0.747 5.068 4.320 0.002 0.000 0.269 62 A C 1.504 179.132 177.584 0.074 0.000 1.109 62 A CA 0.985 53.001 52.037 -0.034 0.000 0.800 62 A CB 1.016 20.011 19.000 -0.007 0.000 1.045 62 A HN 1.440 nan 8.150 nan 0.000 0.489 63 G N 0.526 109.289 108.800 -0.063 0.000 2.762 63 G HA2 0.416 4.377 3.960 0.002 0.000 0.209 63 G HA3 0.416 4.377 3.960 0.002 0.000 0.209 63 G C 0.062 175.077 174.900 0.192 0.000 1.134 63 G CA 0.250 45.264 45.100 -0.144 0.000 0.781 63 G HN 0.654 nan 8.290 nan 0.000 0.528 64 L N 1.251 122.584 121.223 0.184 0.000 2.543 64 L HA 0.550 4.891 4.340 0.002 0.000 0.265 64 L C -1.034 175.898 176.870 0.103 0.000 0.945 64 L CA -1.034 53.933 54.840 0.212 0.000 0.869 64 L CB 2.314 44.520 42.059 0.245 0.000 1.294 64 L HN -0.001 nan 8.230 nan 0.000 0.405 65 V N 1.311 121.283 119.914 0.097 0.000 2.960 65 V HA 0.623 4.744 4.120 0.002 0.000 0.315 65 V C -0.896 175.216 176.094 0.031 0.000 1.087 65 V CA -0.660 61.664 62.300 0.040 0.000 0.982 65 V CB 1.764 33.602 31.823 0.024 0.000 1.039 65 V HN 0.880 nan 8.190 nan 0.000 0.437 66 Q N 2.255 121.990 119.800 -0.108 0.000 2.341 66 Q HA 0.624 4.965 4.340 0.002 0.000 0.268 66 Q C -1.555 174.301 176.000 -0.239 0.000 1.013 66 Q CA -0.631 54.946 55.803 -0.376 0.000 0.798 66 Q CB 1.712 30.178 28.738 -0.453 0.000 1.253 66 Q HN 0.874 nan 8.270 nan 0.000 0.457 67 I N 3.578 124.044 120.570 -0.174 0.000 2.321 67 I HA 0.190 4.361 4.170 0.002 0.000 0.291 67 I C -0.033 176.141 176.117 0.095 0.000 0.998 67 I CA -0.555 60.733 61.300 -0.020 0.000 1.227 67 I CB 1.685 39.694 38.000 0.014 0.000 1.368 67 I HN 0.573 nan 8.210 nan 0.000 0.466 68 Q N 6.471 126.370 119.800 0.164 0.000 2.323 68 Q HA 0.126 4.467 4.340 0.002 0.000 0.257 68 Q C 0.655 176.716 176.000 0.103 0.000 1.022 68 Q CA -0.179 55.780 55.803 0.259 0.000 0.919 68 Q CB 0.835 29.730 28.738 0.261 0.000 1.220 68 Q HN 0.542 nan 8.270 nan 0.000 0.427 69 K N 1.234 121.669 120.400 0.059 0.000 2.063 69 K HA -0.192 4.129 4.320 0.002 0.000 0.208 69 K C 2.006 178.618 176.600 0.019 0.000 1.048 69 K CA 1.758 58.063 56.287 0.030 0.000 0.928 69 K CB -0.004 32.505 32.500 0.015 0.000 0.713 69 K HN 0.701 nan 8.250 nan 0.000 0.442 70 S N 1.423 117.127 115.700 0.006 0.000 2.399 70 S HA -0.179 4.292 4.470 0.002 0.000 0.231 70 S C 1.409 176.019 174.600 0.018 0.000 1.022 70 S CA 1.506 59.709 58.200 0.005 0.000 0.983 70 S CB -0.538 62.659 63.200 -0.006 0.000 0.803 70 S HN 0.557 nan 8.310 nan 0.000 0.480 71 N N -1.022 117.696 118.700 0.030 0.000 2.159 71 N HA 0.342 5.083 4.740 0.002 0.000 0.217 71 N C 1.110 176.644 175.510 0.039 0.000 1.223 71 N CA 0.114 53.183 53.050 0.032 0.000 0.896 71 N CB 0.594 39.100 38.487 0.032 0.000 1.064 71 N HN 0.529 nan 8.380 nan 0.000 0.518 72 G N 2.056 110.884 108.800 0.046 0.000 2.168 72 G HA2 -0.381 3.580 3.960 0.002 0.000 0.263 72 G HA3 -0.381 3.580 3.960 0.002 0.000 0.263 72 G C -0.051 174.885 174.900 0.061 0.000 0.977 72 G CA 0.462 45.594 45.100 0.054 0.000 0.659 72 G HN 0.569 nan 8.290 nan 0.000 0.533 73 K N 0.921 121.351 120.400 0.050 0.000 2.447 73 K HA 0.290 4.611 4.320 0.002 0.000 0.281 73 K C 0.045 176.659 176.600 0.023 0.000 1.031 73 K CA 0.015 56.319 56.287 0.028 0.000 1.019 73 K CB 0.236 32.753 32.500 0.029 0.000 0.918 73 K HN 0.370 nan 8.250 nan 0.000 0.476 74 E N 3.218 123.423 120.200 0.009 0.000 2.109 74 E HA 0.139 4.490 4.350 0.002 0.000 0.278 74 E C -1.254 175.322 176.600 -0.040 0.000 0.954 74 E CA -0.548 55.861 56.400 0.014 0.000 0.779 74 E CB 1.308 31.079 29.700 0.119 0.000 1.093 74 E HN 0.499 nan 8.360 nan 0.000 0.401 75 T N 3.210 117.723 114.554 -0.068 0.000 2.779 75 T HA 0.243 4.594 4.350 0.002 0.000 0.280 75 T C -0.405 174.235 174.700 -0.099 0.000 0.987 75 T CA -0.590 61.451 62.100 -0.098 0.000 0.966 75 T CB 1.216 70.002 68.868 -0.137 0.000 0.933 75 T HN 0.191 nan 8.240 nan 0.000 0.442 76 V N 4.989 124.850 119.914 -0.089 0.000 2.427 76 V HA 0.072 4.192 4.120 0.002 0.000 0.268 76 V C 1.287 177.313 176.094 -0.114 0.000 1.046 76 V CA 0.032 62.286 62.300 -0.076 0.000 0.970 76 V CB 0.896 32.681 31.823 -0.065 0.000 1.001 76 V HN 0.845 nan 8.190 nan 0.000 0.476 77 V N 4.133 123.978 119.914 -0.115 0.000 2.725 77 V HA 0.325 4.446 4.120 0.002 0.000 0.247 77 V C 1.107 177.185 176.094 -0.026 0.000 1.058 77 V CA 1.378 63.561 62.300 -0.195 0.000 1.080 77 V CB -0.075 31.586 31.823 -0.271 0.000 0.713 77 V HN 0.942 nan 8.190 nan 0.000 0.465 78 G N -0.327 108.500 108.800 0.046 0.000 2.732 78 G HA2 0.602 4.563 3.960 0.002 0.000 0.296 78 G HA3 0.602 4.563 3.960 0.002 0.000 0.296 78 G C -1.349 173.535 174.900 -0.027 0.000 1.448 78 G CA -0.828 44.344 45.100 0.122 0.000 0.911 78 G HN 0.051 nan 8.290 nan 0.000 0.528 79 R N 0.634 121.073 120.500 -0.102 0.000 2.514 79 R HA 0.346 4.687 4.340 0.002 0.000 0.301 79 R C 0.760 176.801 176.300 -0.431 0.000 0.962 79 R CA -0.900 55.023 56.100 -0.296 0.000 0.882 79 R CB 1.417 31.562 30.300 -0.259 0.000 1.143 79 R HN 0.631 nan 8.270 nan 0.000 0.452 80 F N 1.225 120.822 119.950 -0.588 0.000 2.771 80 F HA -0.034 4.494 4.527 0.001 0.000 0.299 80 F C 1.334 177.033 175.800 -0.169 0.000 1.177 80 F CA 0.107 57.790 58.000 -0.528 0.000 1.450 80 F CB -0.251 38.441 39.000 -0.515 0.000 1.114 80 F HN 0.410 nan 8.300 nan 0.000 0.587 81 N N 0.818 119.287 118.700 -0.386 0.000 2.467 81 N HA -0.099 4.642 4.740 0.002 0.000 0.184 81 N C -0.240 175.241 175.510 -0.047 0.000 1.106 81 N CA 0.458 53.385 53.050 -0.205 0.000 0.892 81 N CB -0.554 37.763 38.487 -0.283 0.000 0.969 81 N HN 0.589 nan 8.380 nan 0.000 0.454 82 E N 0.203 120.405 120.200 0.003 0.000 3.568 82 E HA 0.208 4.559 4.350 0.002 0.000 0.213 82 E C -0.935 175.781 176.600 0.194 0.000 1.197 82 E CA -0.276 56.172 56.400 0.080 0.000 1.126 82 E CB 0.710 30.446 29.700 0.059 0.000 1.285 82 E HN 0.091 nan 8.360 nan 0.000 0.418 83 T N 1.392 116.080 114.554 0.225 0.000 2.867 83 T HA 0.304 4.655 4.350 0.002 0.000 0.282 83 T C -0.375 174.452 174.700 0.211 0.000 1.000 83 T CA -0.448 61.834 62.100 0.304 0.000 1.042 83 T CB 1.806 70.880 68.868 0.344 0.000 0.973 83 T HN 0.221 nan 8.240 nan 0.000 0.465 84 Q N 2.635 122.556 119.800 0.202 0.000 2.347 84 Q HA 0.742 5.083 4.340 0.002 0.000 0.271 84 Q C -1.817 174.307 176.000 0.207 0.000 1.064 84 Q CA -0.776 55.149 55.803 0.204 0.000 0.800 84 Q CB 1.997 30.865 28.738 0.217 0.000 1.304 84 Q HN 0.743 nan 8.270 nan 0.000 0.438 85 I N 4.534 125.252 120.570 0.245 0.000 2.644 85 I HA 0.588 4.759 4.170 0.002 0.000 0.291 85 I C -1.915 174.378 176.117 0.293 0.000 1.180 85 I CA -0.782 60.624 61.300 0.176 0.000 1.040 85 I CB 1.342 39.404 38.000 0.104 0.000 1.255 85 I HN 0.727 nan 8.210 nan 0.000 0.422 86 F N 4.914 124.895 119.950 0.052 0.000 2.662 86 F HA 0.724 5.251 4.527 0.001 0.000 0.312 86 F C -1.264 174.492 175.800 -0.074 0.000 1.113 86 F CA -0.688 57.315 58.000 0.005 0.000 0.951 86 F CB 1.130 40.150 39.000 0.034 0.000 1.344 86 F HN 0.557 nan 8.300 nan 0.000 0.462 87 Q N 0.955 120.684 119.800 -0.117 0.000 2.528 87 Q HA 0.899 5.240 4.340 0.002 0.000 0.289 87 Q C -1.168 174.262 176.000 -0.950 0.000 1.091 87 Q CA -1.031 54.435 55.803 -0.561 0.000 0.797 87 Q CB 2.586 31.112 28.738 -0.353 0.000 1.466 87 Q HN 1.125 nan 8.270 nan 0.000 0.436 88 G N -0.034 107.761 108.800 -1.674 0.000 3.257 88 G HA2 0.328 4.289 3.960 0.002 0.000 0.205 88 G HA3 0.328 4.289 3.960 0.002 0.000 0.205 88 G C -0.003 174.449 174.900 -0.746 0.000 1.234 88 G CA -0.270 44.008 45.100 -1.369 0.000 0.918 88 G HN 0.545 nan 8.290 nan 0.000 0.602 89 S N 0.885 116.351 115.700 -0.390 0.000 2.402 89 S HA -0.071 4.400 4.470 0.002 0.000 0.229 89 S C 1.143 175.667 174.600 -0.126 0.000 1.021 89 S CA 1.567 59.673 58.200 -0.156 0.000 0.974 89 S CB -0.162 63.038 63.200 -0.000 0.000 0.800 89 S HN 0.744 nan 8.310 nan 0.000 0.484 90 N N -0.381 118.260 118.700 -0.097 0.000 2.453 90 N HA 0.089 4.830 4.740 0.002 0.000 0.267 90 N C -0.734 174.863 175.510 0.145 0.000 1.482 90 N CA -0.598 52.466 53.050 0.025 0.000 0.841 90 N CB -0.627 37.919 38.487 0.098 0.000 1.408 90 N HN 0.602 nan 8.380 nan 0.000 0.490 91 W N -0.218 121.068 121.300 -0.023 0.000 3.146 91 W HA 0.682 5.343 4.660 0.000 0.000 0.319 91 W C -2.086 174.391 176.519 -0.069 0.000 1.258 91 W CA -0.975 56.343 57.345 -0.045 0.000 1.189 91 W CB 0.585 30.015 29.460 -0.049 0.000 1.412 91 W HN -0.244 nan 8.180 nan 0.000 0.567 92 I N 2.872 123.572 120.570 0.217 0.000 2.569 92 I HA 0.361 4.532 4.170 0.002 0.000 0.290 92 I C -0.647 175.510 176.117 0.068 0.000 1.088 92 I CA -1.025 60.292 61.300 0.029 0.000 1.047 92 I CB 2.571 40.550 38.000 -0.036 0.000 1.237 92 I HN 0.426 nan 8.210 nan 0.000 0.421 93 M N 6.974 126.484 119.600 -0.150 0.000 2.227 93 M HA 0.539 5.020 4.480 0.002 0.000 0.335 93 M C -1.914 174.182 176.300 -0.341 0.000 1.053 93 M CA -0.758 54.348 55.300 -0.324 0.000 0.973 93 M CB 1.724 33.942 32.600 -0.636 0.000 1.623 93 M HN 0.496 nan 8.290 nan 0.000 0.434 94 L N 6.867 127.971 121.223 -0.198 0.000 2.346 94 L HA 0.732 5.073 4.340 0.002 0.000 0.276 94 L C -1.695 175.068 176.870 -0.178 0.000 1.006 94 L CA -0.281 54.462 54.840 -0.161 0.000 0.817 94 L CB 1.676 43.644 42.059 -0.153 0.000 1.272 94 L HN 0.749 nan 8.230 nan 0.000 0.421 95 I N 4.929 125.438 120.570 -0.102 0.000 2.533 95 I HA 0.330 4.501 4.170 0.002 0.000 0.290 95 I C -1.431 174.736 176.117 0.084 0.000 1.056 95 I CA -0.652 60.641 61.300 -0.012 0.000 1.057 95 I CB 1.869 39.929 38.000 0.100 0.000 1.240 95 I HN 0.427 nan 8.210 nan 0.000 0.423 96 Y N 5.359 125.745 120.300 0.142 0.000 2.328 96 Y HA 0.498 5.049 4.550 0.002 0.000 0.336 96 Y C 0.144 176.114 175.900 0.116 0.000 0.960 96 Y CA -1.209 56.972 58.100 0.134 0.000 1.134 96 Y CB 1.497 40.045 38.460 0.148 0.000 1.166 96 Y HN 0.408 nan 8.280 nan 0.000 0.464 97 K N 0.388 120.941 120.400 0.255 0.000 2.502 97 K HA 0.640 4.961 4.320 0.002 0.000 0.252 97 K C 0.550 177.212 176.600 0.103 0.000 1.043 97 K CA -0.499 55.889 56.287 0.168 0.000 0.999 97 K CB 0.856 33.438 32.500 0.136 0.000 1.343 97 K HN 0.735 nan 8.250 nan 0.000 0.513 98 G N 0.134 108.978 108.800 0.073 0.000 2.221 98 G HA2 -0.222 3.739 3.960 0.002 0.000 0.265 98 G HA3 -0.222 3.739 3.960 0.002 0.000 0.265 98 G C 0.358 175.256 174.900 -0.002 0.000 1.041 98 G CA 0.118 45.233 45.100 0.024 0.000 0.807 98 G HN 0.757 nan 8.290 nan 0.000 0.502 99 G N -0.930 107.878 108.800 0.013 0.000 2.588 99 G HA2 0.482 4.443 3.960 0.002 0.000 0.278 99 G HA3 0.482 4.443 3.960 0.002 0.000 0.278 99 G C -0.061 174.806 174.900 -0.056 0.000 1.307 99 G CA -0.132 44.950 45.100 -0.031 0.000 1.016 99 G HN 0.230 nan 8.290 nan 0.000 0.503 100 D N 0.262 120.606 120.400 -0.093 0.000 2.423 100 D HA 0.145 4.786 4.640 0.002 0.000 0.238 100 D C 0.553 176.785 176.300 -0.113 0.000 1.142 100 D CA 0.581 54.526 54.000 -0.093 0.000 0.884 100 D CB 0.805 41.543 40.800 -0.103 0.000 1.199 100 D HN 0.314 nan 8.370 nan 0.000 0.438 101 E N 0.681 120.850 120.200 -0.052 0.000 2.354 101 E HA 0.088 4.438 4.350 0.002 0.000 0.269 101 E C -0.384 176.224 176.600 0.013 0.000 1.036 101 E CA -0.261 56.138 56.400 -0.001 0.000 0.876 101 E CB 0.503 30.232 29.700 0.047 0.000 1.009 101 E HN 0.301 nan 8.360 nan 0.000 0.416 102 Y N 1.546 121.899 120.300 0.087 0.000 2.397 102 Y HA -0.037 4.513 4.550 0.001 0.000 0.335 102 Y C 1.179 177.132 175.900 0.089 0.000 1.213 102 Y CA 0.304 58.468 58.100 0.107 0.000 1.391 102 Y CB 0.619 39.160 38.460 0.135 0.000 1.293 102 Y HN 0.559 nan 8.280 nan 0.000 0.557 103 D N 0.220 120.785 120.400 0.275 0.000 2.367 103 D HA 0.007 4.648 4.640 0.002 0.000 0.207 103 D C 0.507 176.883 176.300 0.127 0.000 1.034 103 D CA 0.698 54.794 54.000 0.160 0.000 0.861 103 D CB 0.444 41.317 40.800 0.122 0.000 0.943 103 D HN 0.615 nan 8.370 nan 0.000 0.515 104 N N -0.863 117.928 118.700 0.152 0.000 2.072 104 N HA -0.018 4.723 4.740 0.002 0.000 0.246 104 N C 0.050 175.495 175.510 -0.108 0.000 1.215 104 N CA -0.035 53.015 53.050 0.000 0.000 0.799 104 N CB 1.065 39.510 38.487 -0.070 0.000 1.407 104 N HN 0.139 nan 8.380 nan 0.000 0.489 105 H N 0.357 119.392 119.070 -0.060 0.000 2.509 105 H HA 0.280 4.837 4.556 0.002 0.000 0.359 105 H C 0.866 176.003 175.328 -0.318 0.000 1.253 105 H CA 0.058 55.951 56.048 -0.258 0.000 1.373 105 H CB 0.661 30.123 29.762 -0.500 0.000 1.555 105 H HN 0.089 nan 8.280 nan 0.000 0.586 106 c N 1.462 119.942 118.600 -0.200 0.000 4.056 106 c HA -0.144 4.427 4.570 0.002 0.000 0.298 106 c C 1.666 175.748 174.090 -0.013 0.000 1.456 106 c CA 0.955 57.197 56.329 -0.146 0.000 2.037 106 c CB -2.734 39.611 42.510 -0.276 0.000 1.295 106 c HN 1.361 nan 8.230 nan 0.000 0.733 107 G N 0.250 109.046 108.800 -0.007 0.000 2.258 107 G HA2 -0.349 3.611 3.960 0.002 0.000 0.274 107 G HA3 -0.349 3.611 3.960 0.002 0.000 0.274 107 G C 0.518 175.460 174.900 0.070 0.000 1.021 107 G CA 0.720 45.836 45.100 0.027 0.000 0.798 107 G HN 1.215 nan 8.290 nan 0.000 0.507 108 R N -1.658 118.908 120.500 0.110 0.000 3.641 108 R HA -0.221 4.120 4.340 0.002 0.000 0.286 108 R C 0.964 177.378 176.300 0.190 0.000 1.153 108 R CA 1.584 57.787 56.100 0.172 0.000 0.775 108 R CB -1.971 28.395 30.300 0.110 0.000 1.215 108 R HN 1.006 nan 8.270 nan 0.000 0.474 109 E N 0.610 120.951 120.200 0.235 0.000 2.342 109 E HA 0.196 4.547 4.350 0.002 0.000 0.257 109 E C -0.386 176.362 176.600 0.246 0.000 1.150 109 E CA -0.844 55.682 56.400 0.211 0.000 0.926 109 E CB 0.621 30.437 29.700 0.194 0.000 1.074 109 E HN 0.131 nan 8.360 nan 0.000 0.449 110 Q N 0.949 120.843 119.800 0.157 0.000 2.352 110 Q HA 0.155 4.495 4.340 0.002 0.000 0.260 110 Q C -0.182 175.889 176.000 0.118 0.000 0.976 110 Q CA -0.143 55.716 55.803 0.093 0.000 0.881 110 Q CB 0.921 29.699 28.738 0.067 0.000 1.235 110 Q HN 0.325 nan 8.270 nan 0.000 0.419 111 R N 1.325 121.818 120.500 -0.012 0.000 2.827 111 R HA 0.205 4.546 4.340 0.002 0.000 0.269 111 R C 0.092 176.490 176.300 0.164 0.000 1.048 111 R CA 0.366 56.486 56.100 0.033 0.000 1.173 111 R CB 0.483 30.696 30.300 -0.146 0.000 1.070 111 R HN 0.486 nan 8.270 nan 0.000 0.498 112 R N -0.179 120.500 120.500 0.297 0.000 2.626 112 R HA 0.501 4.842 4.340 0.002 0.000 0.274 112 R C -1.965 174.571 176.300 0.393 0.000 1.031 112 R CA -0.501 55.785 56.100 0.310 0.000 0.898 112 R CB 2.064 32.564 30.300 0.332 0.000 1.222 112 R HN 0.700 nan 8.270 nan 0.000 0.455 113 A N 3.296 126.320 122.820 0.340 0.000 2.318 113 A HA 0.602 4.923 4.320 0.002 0.000 0.317 113 A C -1.189 176.557 177.584 0.270 0.000 1.159 113 A CA -0.582 51.686 52.037 0.386 0.000 0.799 113 A CB 1.668 20.852 19.000 0.308 0.000 1.194 113 A HN 0.362 nan 8.150 nan 0.000 0.479 114 V N 3.479 123.581 119.914 0.313 0.000 2.409 114 V HA 0.436 4.557 4.120 0.002 0.000 0.291 114 V C -0.488 175.679 176.094 0.121 0.000 1.020 114 V CA -0.461 61.915 62.300 0.127 0.000 0.848 114 V CB 1.502 33.348 31.823 0.039 0.000 0.990 114 V HN 0.642 nan 8.190 nan 0.000 0.430 115 V N 6.081 125.966 119.914 -0.049 0.000 2.409 115 V HA 0.479 4.600 4.120 0.002 0.000 0.291 115 V C -0.118 175.913 176.094 -0.105 0.000 1.020 115 V CA -0.528 61.708 62.300 -0.106 0.000 0.848 115 V CB 1.595 33.175 31.823 -0.404 0.000 0.990 115 V HN 0.899 nan 8.190 nan 0.000 0.430 116 M N 7.209 126.767 119.600 -0.069 0.000 2.063 116 M HA 0.561 5.042 4.480 0.002 0.000 0.348 116 M C -0.948 175.336 176.300 -0.026 0.000 1.180 116 M CA 0.186 55.445 55.300 -0.068 0.000 1.059 116 M CB 0.492 33.029 32.600 -0.104 0.000 1.544 116 M HN 0.529 nan 8.290 nan 0.000 0.447 117 I N 4.246 124.825 120.570 0.015 0.000 2.307 117 I HA 0.321 4.492 4.170 0.002 0.000 0.289 117 I C -0.190 175.979 176.117 0.087 0.000 1.021 117 I CA -0.405 60.915 61.300 0.033 0.000 1.224 117 I CB 1.087 39.103 38.000 0.025 0.000 1.376 117 I HN 0.634 nan 8.210 nan 0.000 0.470 118 S N 4.638 120.379 115.700 0.068 0.000 2.617 118 S HA 0.225 4.696 4.470 0.002 0.000 0.283 118 S C -0.191 174.453 174.600 0.074 0.000 1.189 118 S CA -0.629 57.627 58.200 0.094 0.000 1.036 118 S CB 1.657 64.894 63.200 0.062 0.000 1.014 118 S HN 0.788 nan 8.310 nan 0.000 0.522 119 c N 3.545 122.194 118.600 0.081 0.000 2.653 119 c HA 0.455 5.026 4.570 0.002 0.000 0.421 119 c C 0.002 174.123 174.090 0.052 0.000 1.334 119 c CA -0.168 56.193 56.329 0.052 0.000 1.885 119 c CB -1.057 41.479 42.510 0.044 0.000 2.645 119 c HN 0.843 nan 8.230 nan 0.000 0.601 120 N N 3.935 122.660 118.700 0.042 0.000 2.699 120 N HA 0.270 5.011 4.740 0.002 0.000 0.271 120 N C 0.672 176.195 175.510 0.021 0.000 1.216 120 N CA -0.538 52.551 53.050 0.066 0.000 0.844 120 N CB 0.760 39.302 38.487 0.091 0.000 1.462 120 N HN 0.761 nan 8.380 nan 0.000 0.555 121 R N 1.616 122.076 120.500 -0.066 0.000 2.241 121 R HA -0.081 4.260 4.340 0.002 0.000 0.224 121 R C 0.290 176.442 176.300 -0.247 0.000 1.101 121 R CA 1.130 57.113 56.100 -0.193 0.000 0.995 121 R CB -0.436 29.675 30.300 -0.316 0.000 0.870 121 R HN 0.626 nan 8.270 nan 0.000 0.463 122 H N -0.666 118.416 119.070 0.020 0.000 2.548 122 H HA 0.141 4.698 4.556 0.001 0.000 0.265 122 H C 0.281 175.626 175.328 0.028 0.000 0.969 122 H CA 0.686 56.748 56.048 0.022 0.000 1.155 122 H CB 0.584 30.360 29.762 0.022 0.000 1.394 122 H HN -0.008 nan 8.280 nan 0.000 0.570 123 T N -0.760 113.861 114.554 0.112 0.000 2.932 123 T HA 0.161 4.512 4.350 0.002 0.000 0.318 123 T C 0.452 175.192 174.700 0.068 0.000 1.265 123 T CA -0.740 61.416 62.100 0.093 0.000 1.036 123 T CB 1.210 70.142 68.868 0.106 0.000 1.209 123 T HN 0.065 nan 8.240 nan 0.000 0.484 124 L N 3.900 125.165 121.223 0.070 0.000 2.093 124 L HA 0.637 4.978 4.340 0.002 0.000 0.208 124 L C 0.646 177.567 176.870 0.084 0.000 1.085 124 L CA 1.953 56.833 54.840 0.066 0.000 0.755 124 L CB -0.383 41.718 42.059 0.069 0.000 0.904 124 L HN 0.885 nan 8.230 nan 0.000 0.435 125 A N -1.200 121.688 122.820 0.115 0.000 2.560 125 A HA 0.568 4.889 4.320 0.002 0.000 0.300 125 A C -1.551 176.120 177.584 0.145 0.000 1.062 125 A CA -0.296 51.797 52.037 0.094 0.000 0.767 125 A CB 0.591 19.682 19.000 0.151 0.000 1.288 125 A HN 0.151 nan 8.150 nan 0.000 0.396 126 D N 0.808 121.252 120.400 0.074 0.000 2.808 126 D HA 0.426 5.067 4.640 0.002 0.000 0.294 126 D C -0.413 175.951 176.300 0.107 0.000 1.278 126 D CA 0.412 54.493 54.000 0.136 0.000 0.756 126 D CB 0.617 41.496 40.800 0.133 0.000 1.271 126 D HN 0.622 nan 8.370 nan 0.000 0.425 127 N N 0.038 118.823 118.700 0.141 0.000 2.776 127 N HA -0.230 4.510 4.740 0.002 0.000 0.249 127 N C -0.717 174.865 175.510 0.119 0.000 1.111 127 N CA 0.499 53.615 53.050 0.110 0.000 0.711 127 N CB -1.865 36.660 38.487 0.063 0.000 1.065 127 N HN 0.342 nan 8.380 nan 0.000 0.556 128 F N 1.830 121.807 119.950 0.046 0.000 2.504 128 F HA 0.418 4.946 4.527 0.001 0.000 0.369 128 F C 0.246 176.107 175.800 0.102 0.000 1.082 128 F CA -0.137 57.887 58.000 0.040 0.000 1.216 128 F CB 0.457 39.505 39.000 0.081 0.000 1.108 128 F HN -0.005 nan 8.300 nan 0.000 0.554 129 N N 5.718 124.008 118.700 -0.683 0.000 2.504 129 N HA 0.320 5.061 4.740 0.002 0.000 0.268 129 N C -3.048 172.174 175.510 -0.480 0.000 1.184 129 N CA -1.484 51.252 53.050 -0.523 0.000 0.875 129 N CB 2.509 40.883 38.487 -0.190 0.000 1.630 129 N HN 0.194 nan 8.380 nan 0.000 0.486 130 P HA 0.186 nan 4.420 nan 0.000 0.275 130 P C 0.422 177.494 177.300 -0.381 0.000 1.227 130 P CA -0.298 62.508 63.100 -0.489 0.000 0.781 130 P CB 1.275 32.679 31.700 -0.494 0.000 0.906 131 V N 1.010 120.660 119.914 -0.440 0.000 2.627 131 V HA 0.112 4.233 4.120 0.002 0.000 0.239 131 V C 0.803 176.736 176.094 -0.269 0.000 1.077 131 V CA 1.603 63.736 62.300 -0.278 0.000 1.103 131 V CB -0.062 31.631 31.823 -0.217 0.000 0.802 131 V HN 0.821 nan 8.190 nan 0.000 0.482 132 S N -1.049 114.440 115.700 -0.352 0.000 2.627 132 S HA 0.439 4.910 4.470 0.002 0.000 0.268 132 S C -1.280 173.062 174.600 -0.429 0.000 1.130 132 S CA -0.764 57.245 58.200 -0.317 0.000 0.819 132 S CB 2.307 65.362 63.200 -0.242 0.000 1.100 132 S HN 0.350 nan 8.310 nan 0.000 0.465 133 E N 0.228 120.165 120.200 -0.439 0.000 2.191 133 E HA 0.456 4.807 4.350 0.002 0.000 0.263 133 E C -1.394 174.860 176.600 -0.577 0.000 0.881 133 E CA -0.329 55.693 56.400 -0.630 0.000 0.757 133 E CB 1.465 30.727 29.700 -0.730 0.000 1.147 133 E HN 0.574 nan 8.360 nan 0.000 0.414 134 E N 4.361 124.111 120.200 -0.750 0.000 2.046 134 E HA 0.138 4.489 4.350 0.002 0.000 0.279 134 E C -0.264 176.049 176.600 -0.478 0.000 0.989 134 E CA -0.228 55.789 56.400 -0.638 0.000 0.798 134 E CB 0.380 29.507 29.700 -0.954 0.000 1.086 134 E HN 0.590 nan 8.360 nan 0.000 0.399 135 R N 2.586 122.864 120.500 -0.370 0.000 2.616 135 R HA 0.354 4.695 4.340 0.002 0.000 0.427 135 R C 0.620 176.800 176.300 -0.201 0.000 1.030 135 R CA -0.115 55.760 56.100 -0.376 0.000 1.133 135 R CB 0.380 30.364 30.300 -0.527 0.000 1.444 135 R HN 0.384 nan 8.270 nan 0.000 0.578 136 G N 0.922 109.631 108.800 -0.153 0.000 3.502 136 G HA2 0.180 4.141 3.960 0.002 0.000 0.267 136 G HA3 0.180 4.141 3.960 0.002 0.000 0.267 136 G C -0.324 174.535 174.900 -0.068 0.000 1.090 136 G CA -0.329 44.725 45.100 -0.077 0.000 0.795 136 G HN 0.083 nan 8.290 nan 0.000 0.535 137 K N -0.238 120.116 120.400 -0.077 0.000 2.221 137 K HA 0.392 4.713 4.320 0.002 0.000 0.243 137 K C 1.353 177.930 176.600 -0.040 0.000 0.968 137 K CA -0.702 55.561 56.287 -0.041 0.000 0.846 137 K CB 2.520 35.014 32.500 -0.011 0.000 1.141 137 K HN -0.077 nan 8.250 nan 0.000 0.434 138 V N -1.434 118.469 119.914 -0.019 0.000 2.970 138 V HA -0.136 3.985 4.120 0.002 0.000 0.260 138 V C 0.299 176.395 176.094 0.003 0.000 1.100 138 V CA 1.019 63.310 62.300 -0.014 0.000 1.122 138 V CB -1.310 30.509 31.823 -0.007 0.000 0.721 138 V HN 0.894 nan 8.190 nan 0.000 0.483 139 Q N -2.312 117.499 119.800 0.019 0.000 2.756 139 Q HA 0.308 4.649 4.340 0.002 0.000 0.295 139 Q C -1.176 174.871 176.000 0.079 0.000 0.903 139 Q CA -0.356 55.477 55.803 0.050 0.000 0.768 139 Q CB 0.581 29.350 28.738 0.051 0.000 1.472 139 Q HN 0.092 nan 8.270 nan 0.000 0.416 140 D N -0.614 119.857 120.400 0.119 0.000 2.746 140 D HA -0.135 4.506 4.640 0.002 0.000 0.236 140 D C -0.606 175.856 176.300 0.269 0.000 1.129 140 D CA 0.782 54.885 54.000 0.172 0.000 0.691 140 D CB -1.795 39.084 40.800 0.133 0.000 1.077 140 D HN 0.614 nan 8.370 nan 0.000 0.432 141 c N 0.297 119.038 118.600 0.234 0.000 2.470 141 c HA 0.814 5.385 4.570 0.002 0.000 0.350 141 c C 0.502 174.836 174.090 0.408 0.000 1.341 141 c CA -0.397 56.041 56.329 0.182 0.000 2.440 141 c CB 0.221 42.751 42.510 0.034 0.000 2.295 141 c HN 0.420 nan 8.230 nan 0.000 0.645 142 F N -1.825 118.195 119.950 0.117 0.000 2.799 142 F HA 0.545 5.073 4.527 0.002 0.000 0.316 142 F C -1.948 173.916 175.800 0.108 0.000 1.155 142 F CA -1.490 56.626 58.000 0.194 0.000 0.916 142 F CB 0.349 39.431 39.000 0.137 0.000 1.294 142 F HN 0.435 nan 8.300 nan 0.000 0.447 143 Y N 2.094 122.502 120.300 0.179 0.000 2.341 143 Y HA 0.700 5.251 4.550 0.001 0.000 0.337 143 Y C -0.598 175.282 175.900 -0.034 0.000 1.014 143 Y CA -0.989 57.063 58.100 -0.080 0.000 1.111 143 Y CB 1.883 40.370 38.460 0.045 0.000 1.194 143 Y HN 0.727 nan 8.280 nan 0.000 0.462 144 L N 4.589 125.684 121.223 -0.212 0.000 2.322 144 L HA 0.718 5.059 4.340 0.002 0.000 0.281 144 L C -1.748 174.766 176.870 -0.593 0.000 1.014 144 L CA -0.667 54.097 54.840 -0.126 0.000 0.815 144 L CB 0.384 42.475 42.059 0.054 0.000 1.247 144 L HN 0.427 nan 8.230 nan 0.000 0.421 145 F N 1.910 121.797 119.950 -0.106 0.000 2.620 145 F HA 0.665 5.193 4.527 0.001 0.000 0.320 145 F C -0.145 175.533 175.800 -0.202 0.000 1.069 145 F CA -0.683 57.174 58.000 -0.239 0.000 0.953 145 F CB 1.947 40.794 39.000 -0.255 0.000 1.322 145 F HN 0.389 nan 8.300 nan 0.000 0.479 146 E N 1.438 121.613 120.200 -0.043 0.000 2.367 146 E HA 0.693 5.044 4.350 0.002 0.000 0.273 146 E C -1.360 175.229 176.600 -0.019 0.000 0.903 146 E CA -1.029 55.344 56.400 -0.045 0.000 0.764 146 E CB 3.503 33.161 29.700 -0.069 0.000 1.252 146 E HN 0.610 nan 8.360 nan 0.000 0.446 147 M N 1.227 120.832 119.600 0.008 0.000 2.603 147 M HA 0.314 4.795 4.480 0.002 0.000 0.275 147 M C -2.137 174.168 176.300 0.010 0.000 1.226 147 M CA -0.649 54.669 55.300 0.030 0.000 0.870 147 M CB 2.366 34.987 32.600 0.035 0.000 1.716 147 M HN 0.384 nan 8.290 nan 0.000 0.482 148 D N 1.679 122.088 120.400 0.015 0.000 2.198 148 D HA 0.671 5.312 4.640 0.002 0.000 0.247 148 D C -1.386 174.925 176.300 0.018 0.000 1.010 148 D CA 0.121 54.137 54.000 0.027 0.000 0.880 148 D CB 2.146 42.974 40.800 0.047 0.000 1.209 148 D HN 0.521 nan 8.370 nan 0.000 0.451 149 S N -0.492 115.224 115.700 0.028 0.000 2.570 149 S HA 0.149 4.620 4.470 0.002 0.000 0.286 149 S C 0.746 175.360 174.600 0.023 0.000 1.143 149 S CA -0.458 57.757 58.200 0.026 0.000 0.921 149 S CB 0.841 64.049 63.200 0.012 0.000 1.108 149 S HN 0.299 nan 8.310 nan 0.000 0.456 150 S N 4.499 120.211 115.700 0.020 0.000 2.442 150 S HA -0.053 4.418 4.470 0.002 0.000 0.236 150 S C 1.776 176.372 174.600 -0.006 0.000 1.007 150 S CA 0.817 59.017 58.200 0.000 0.000 0.965 150 S CB -0.697 62.497 63.200 -0.009 0.000 0.773 150 S HN 0.727 nan 8.310 nan 0.000 0.504 151 L N 0.895 122.117 121.223 -0.001 0.000 2.191 151 L HA 0.006 4.347 4.340 0.002 0.000 0.212 151 L C 2.783 179.643 176.870 -0.016 0.000 1.103 151 L CA 1.089 55.923 54.840 -0.010 0.000 0.769 151 L CB -0.733 41.324 42.059 -0.004 0.000 0.908 151 L HN 0.481 nan 8.230 nan 0.000 0.438 152 A N -1.281 121.536 122.820 -0.006 0.000 2.238 152 A HA 0.056 4.377 4.320 0.002 0.000 0.208 152 A C 0.929 178.501 177.584 -0.020 0.000 1.177 152 A CA -0.159 51.871 52.037 -0.011 0.000 0.804 152 A CB -0.654 18.361 19.000 0.026 0.000 0.823 152 A HN 0.416 nan 8.150 nan 0.000 0.482 153 c N -0.334 118.254 118.600 -0.019 0.000 2.459 153 c HA 0.685 5.256 4.570 0.002 0.000 0.374 153 c C 0.989 175.057 174.090 -0.038 0.000 1.241 153 c CA -0.451 55.865 56.329 -0.022 0.000 2.352 153 c CB 1.051 43.549 42.510 -0.020 0.000 2.490 153 c HN 0.478 nan 8.230 nan 0.000 0.583 154 S N 0.000 115.678 115.700 -0.037 0.000 2.498 154 S HA 0.000 4.471 4.470 0.002 0.000 0.327 154 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 154 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517