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 3hsv_1_A DATA FIRST_RESID 28 DATA SEQUENCE KVVKFSYMWT INNFSFCREE MGEVIKSSTF SSXXXXXLKW CLRVNPKGLD DATA SEQUENCE EESKDYLSLY LLLVSCPKSE VRAKFKFSIL NAKGEETKAM ESQRAYRFVQ DATA SEQUENCE GKDWGFKKFI RRGFLLDEAN GLLPDDKLTL FCEVSVVQ 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 28 K HA 0.000 nan 4.320 nan 0.000 0.191 28 K C 0.000 176.635 176.600 0.058 0.000 0.988 28 K CA 0.000 56.314 56.287 0.046 0.000 0.838 28 K CB 0.000 32.529 32.500 0.047 0.000 1.064 29 V N 2.312 122.259 119.914 0.056 0.000 2.427 29 V HA 0.747 4.871 4.120 0.006 0.000 0.286 29 V C -0.201 175.943 176.094 0.083 0.000 1.034 29 V CA -0.882 61.457 62.300 0.066 0.000 0.893 29 V CB 1.637 33.489 31.823 0.049 0.000 0.982 29 V HN 0.680 nan 8.190 nan 0.000 0.452 30 V N 5.350 125.335 119.914 0.118 0.000 2.447 30 V HA 0.457 4.580 4.120 0.006 0.000 0.292 30 V C -0.248 175.980 176.094 0.223 0.000 1.021 30 V CA -0.856 61.542 62.300 0.162 0.000 0.850 30 V CB 1.651 33.578 31.823 0.173 0.000 1.005 30 V HN 0.848 nan 8.190 nan 0.000 0.426 31 K N 5.156 125.665 120.400 0.182 0.000 2.221 31 K HA 0.823 5.146 4.320 0.006 0.000 0.258 31 K C -1.279 175.447 176.600 0.210 0.000 0.944 31 K CA -0.451 55.901 56.287 0.109 0.000 0.823 31 K CB 1.606 34.117 32.500 0.019 0.000 1.113 31 K HN 0.570 nan 8.250 nan 0.000 0.431 32 F N -0.392 119.524 119.950 -0.056 0.000 2.715 32 F HA 0.657 5.188 4.527 0.006 0.000 0.318 32 F C -1.072 174.660 175.800 -0.115 0.000 1.141 32 F CA -1.001 56.970 58.000 -0.049 0.000 0.950 32 F CB 1.113 40.100 39.000 -0.020 0.000 1.374 32 F HN 0.441 nan 8.300 nan 0.000 0.477 33 S N -0.059 115.638 115.700 -0.004 0.000 2.607 33 S HA 0.782 5.255 4.470 0.006 0.000 0.273 33 S C -2.217 172.278 174.600 -0.174 0.000 1.148 33 S CA -0.702 57.323 58.200 -0.292 0.000 0.833 33 S CB 2.260 65.233 63.200 -0.378 0.000 1.130 33 S HN 1.263 nan 8.310 nan 0.000 0.470 34 Y N 0.940 120.882 120.300 -0.598 0.000 2.470 34 Y HA 0.615 5.169 4.550 0.006 0.000 0.341 34 Y C -1.103 174.625 175.900 -0.288 0.000 1.021 34 Y CA -0.932 56.815 58.100 -0.588 0.000 1.025 34 Y CB 2.056 39.610 38.460 -1.509 0.000 1.266 34 Y HN 0.988 nan 8.280 nan 0.000 0.448 35 M N 6.403 125.624 119.600 -0.632 0.000 2.149 35 M HA 0.282 4.765 4.480 0.006 0.000 0.342 35 M C -2.014 173.950 176.300 -0.561 0.000 1.068 35 M CA -0.537 54.600 55.300 -0.272 0.000 0.991 35 M CB 0.831 33.419 32.600 -0.019 0.000 1.596 35 M HN 0.841 nan 8.290 nan 0.000 0.439 36 W N 5.922 127.009 121.300 -0.355 0.000 2.318 36 W HA 0.460 5.123 4.660 0.005 0.000 0.315 36 W C -1.254 175.226 176.519 -0.064 0.000 1.033 36 W CA -0.609 56.641 57.345 -0.158 0.000 1.275 36 W CB 1.224 30.729 29.460 0.075 0.000 1.250 36 W HN 0.534 nan 8.180 nan 0.000 0.421 37 T N 7.644 122.279 114.554 0.135 0.000 2.744 37 T HA 0.478 4.831 4.350 0.006 0.000 0.291 37 T C 0.020 174.643 174.700 -0.127 0.000 0.957 37 T CA -0.293 61.782 62.100 -0.042 0.000 1.002 37 T CB 0.645 69.511 68.868 -0.003 0.000 0.919 37 T HN 0.205 nan 8.240 nan 0.000 0.468 38 I N 4.353 124.757 120.570 -0.275 0.000 2.330 38 I HA 0.251 4.425 4.170 0.006 0.000 0.286 38 I C 0.311 176.382 176.117 -0.076 0.000 1.025 38 I CA -0.862 60.304 61.300 -0.224 0.000 1.197 38 I CB 0.631 38.425 38.000 -0.343 0.000 1.358 38 I HN 0.497 nan 8.210 nan 0.000 0.467 39 N N 6.327 124.997 118.700 -0.050 0.000 2.503 39 N HA 0.140 4.884 4.740 0.006 0.000 0.267 39 N C 0.170 175.600 175.510 -0.134 0.000 1.214 39 N CA -0.067 52.937 53.050 -0.077 0.000 0.959 39 N CB 0.575 39.021 38.487 -0.067 0.000 1.142 39 N HN 0.530 nan 8.380 nan 0.000 0.455 40 N N 0.625 119.175 118.700 -0.249 0.000 2.725 40 N HA -0.234 4.509 4.740 0.006 0.000 0.251 40 N C 0.420 175.743 175.510 -0.313 0.000 1.031 40 N CA 0.244 52.956 53.050 -0.563 0.000 0.720 40 N CB -1.400 36.492 38.487 -0.991 0.000 0.930 40 N HN 0.543 nan 8.380 nan 0.000 0.543 41 F N 2.108 121.929 119.950 -0.216 0.000 2.171 41 F HA -0.193 4.337 4.527 0.005 0.000 0.300 41 F C 2.505 178.295 175.800 -0.016 0.000 1.090 41 F CA 1.879 59.815 58.000 -0.107 0.000 1.293 41 F CB -0.154 38.789 39.000 -0.096 0.000 1.013 41 F HN 0.319 nan 8.300 nan 0.000 0.486 42 S N -0.663 115.059 115.700 0.036 0.000 2.507 42 S HA -0.157 4.316 4.470 0.006 0.000 0.235 42 S C 1.329 176.043 174.600 0.189 0.000 0.988 42 S CA 0.321 58.574 58.200 0.087 0.000 0.944 42 S CB -1.597 61.709 63.200 0.177 0.000 0.762 42 S HN 0.402 nan 8.310 nan 0.000 0.526 43 F N 1.806 121.679 119.950 -0.128 0.000 2.727 43 F HA 0.285 4.815 4.527 0.005 0.000 0.349 43 F C 1.662 177.378 175.800 -0.141 0.000 1.172 43 F CA -0.829 57.110 58.000 -0.102 0.000 1.355 43 F CB -1.017 37.945 39.000 -0.064 0.000 1.546 43 F HN 0.405 nan 8.300 nan 0.000 0.596 44 C N 2.808 122.097 119.300 -0.017 0.000 2.625 44 C HA 0.030 4.494 4.460 0.006 0.000 0.398 44 C C 1.716 176.676 174.990 -0.049 0.000 1.405 44 C CA -0.014 58.941 59.018 -0.105 0.000 1.398 44 C CB -0.558 27.110 27.740 -0.121 0.000 2.318 44 C HN 0.557 nan 8.230 nan 0.000 0.623 45 R N 2.141 122.620 120.500 -0.035 0.000 2.509 45 R HA 0.184 4.527 4.340 0.006 0.000 0.300 45 R C -0.387 175.908 176.300 -0.009 0.000 0.985 45 R CA 0.233 56.326 56.100 -0.011 0.000 1.092 45 R CB 0.411 30.721 30.300 0.016 0.000 1.237 45 R HN 0.838 nan 8.270 nan 0.000 0.546 46 E N 1.078 121.263 120.200 -0.026 0.000 2.151 46 E HA 0.210 4.564 4.350 0.006 0.000 0.275 46 E C -0.258 176.343 176.600 0.001 0.000 0.936 46 E CA -0.314 56.085 56.400 -0.002 0.000 0.777 46 E CB 1.479 31.184 29.700 0.009 0.000 1.108 46 E HN -0.125 nan 8.360 nan 0.000 0.401 47 E N 1.449 121.659 120.200 0.016 0.000 2.267 47 E HA 0.242 4.596 4.350 0.006 0.000 0.258 47 E C 0.123 176.748 176.600 0.041 0.000 1.074 47 E CA -0.885 55.528 56.400 0.022 0.000 0.915 47 E CB 0.764 30.475 29.700 0.018 0.000 1.186 47 E HN 0.514 nan 8.360 nan 0.000 0.439 48 M N 0.554 120.181 119.600 0.046 0.000 2.255 48 M HA -0.053 4.431 4.480 0.006 0.000 0.356 48 M C 0.912 177.247 176.300 0.059 0.000 1.338 48 M CA 1.913 57.250 55.300 0.062 0.000 0.962 48 M CB -0.299 32.336 32.600 0.059 0.000 1.877 48 M HN 0.808 nan 8.290 nan 0.000 0.463 49 G N 3.385 112.230 108.800 0.074 0.000 2.253 49 G HA2 -0.235 3.728 3.960 0.006 0.000 0.251 49 G HA3 -0.235 3.728 3.960 0.006 0.000 0.251 49 G C -0.041 174.893 174.900 0.058 0.000 0.998 49 G CA 0.376 45.514 45.100 0.063 0.000 0.621 49 G HN 0.707 nan 8.290 nan 0.000 0.524 50 E N -0.294 119.942 120.200 0.060 0.000 2.374 50 E HA 0.572 4.926 4.350 0.006 0.000 0.260 50 E C -0.453 176.197 176.600 0.083 0.000 1.101 50 E CA -0.114 56.321 56.400 0.058 0.000 0.907 50 E CB 2.446 32.174 29.700 0.047 0.000 1.014 50 E HN 0.309 nan 8.360 nan 0.000 0.427 51 V N 2.809 122.775 119.914 0.086 0.000 2.876 51 V HA 0.460 4.584 4.120 0.006 0.000 0.312 51 V C -1.276 174.904 176.094 0.144 0.000 1.085 51 V CA -0.619 61.753 62.300 0.121 0.000 0.945 51 V CB 1.694 33.575 31.823 0.097 0.000 1.017 51 V HN 0.481 nan 8.190 nan 0.000 0.428 52 I N 5.122 125.821 120.570 0.216 0.000 2.433 52 I HA 0.535 4.709 4.170 0.006 0.000 0.292 52 I C -0.287 176.068 176.117 0.397 0.000 1.001 52 I CA -0.611 60.863 61.300 0.290 0.000 1.119 52 I CB 1.742 39.932 38.000 0.317 0.000 1.289 52 I HN 0.488 nan 8.210 nan 0.000 0.438 53 K N 4.517 125.076 120.400 0.265 0.000 2.159 53 K HA 0.479 4.802 4.320 0.006 0.000 0.266 53 K C 0.059 176.631 176.600 -0.046 0.000 0.975 53 K CA -0.455 55.886 56.287 0.089 0.000 0.865 53 K CB 1.488 33.997 32.500 0.015 0.000 1.087 53 K HN 0.792 nan 8.250 nan 0.000 0.446 54 S N 1.909 117.259 115.700 -0.583 0.000 2.645 54 S HA 0.225 4.699 4.470 0.006 0.000 0.266 54 S C 0.030 174.418 174.600 -0.354 0.000 1.258 54 S CA -0.712 56.980 58.200 -0.846 0.000 0.990 54 S CB 1.204 63.460 63.200 -1.573 0.000 0.967 54 S HN 0.540 nan 8.310 nan 0.000 0.556 55 S N 1.434 116.998 115.700 -0.227 0.000 2.576 55 S HA 0.299 4.773 4.470 0.006 0.000 0.272 55 S C 0.735 175.205 174.600 -0.217 0.000 1.352 55 S CA -0.112 58.011 58.200 -0.128 0.000 1.021 55 S CB 0.005 63.207 63.200 0.003 0.000 0.887 55 S HN 0.996 nan 8.310 nan 0.000 0.542 56 T N 0.406 114.854 114.554 -0.177 0.000 2.899 56 T HA 0.599 4.952 4.350 0.006 0.000 0.295 56 T C -0.375 174.226 174.700 -0.165 0.000 1.033 56 T CA -0.586 61.358 62.100 -0.259 0.000 1.084 56 T CB -0.101 68.638 68.868 -0.214 0.000 0.979 56 T HN 0.510 nan 8.240 nan 0.000 0.532 57 F N -0.928 118.884 119.950 -0.229 0.000 2.685 57 F HA 0.843 5.373 4.527 0.006 0.000 0.315 57 F C -0.345 175.454 175.800 -0.002 0.000 1.126 57 F CA -1.025 56.879 58.000 -0.160 0.000 0.950 57 F CB 1.289 40.089 39.000 -0.334 0.000 1.360 57 F HN 0.921 nan 8.300 nan 0.000 0.469 58 S N -0.135 115.679 115.700 0.191 0.000 2.776 58 S HA 0.758 5.231 4.470 0.006 0.000 0.292 58 S C -0.631 173.801 174.600 -0.279 0.000 1.187 58 S CA -0.218 57.958 58.200 -0.040 0.000 0.834 58 S CB 0.786 63.944 63.200 -0.069 0.000 1.199 58 S HN 1.379 nan 8.310 nan 0.000 0.514 66 K N 1.652 121.823 120.400 -0.382 0.000 2.159 66 K HA 0.630 4.954 4.320 0.006 0.000 0.266 66 K C -1.309 174.929 176.600 -0.603 0.000 0.975 66 K CA -0.302 55.770 56.287 -0.358 0.000 0.865 66 K CB 1.917 34.256 32.500 -0.269 0.000 1.087 66 K HN 0.367 nan 8.250 nan 0.000 0.446 67 W N 1.285 122.218 121.300 -0.611 0.000 2.975 67 W HA 0.520 5.183 4.660 0.005 0.000 0.342 67 W C -0.094 175.786 176.519 -1.065 0.000 1.168 67 W CA -0.488 56.394 57.345 -0.773 0.000 1.141 67 W CB 1.132 30.061 29.460 -0.886 0.000 1.445 67 W HN 0.704 nan 8.180 nan 0.000 0.560 68 C N -0.322 118.695 119.300 -0.473 0.000 3.291 68 C HA 0.877 5.340 4.460 0.006 0.000 0.316 68 C C -1.132 173.778 174.990 -0.133 0.000 1.391 68 C CA -1.223 57.543 59.018 -0.420 0.000 1.394 68 C CB 0.549 28.101 27.740 -0.313 0.000 1.744 68 C HN 0.673 nan 8.230 nan 0.000 0.461 69 L N 1.234 122.375 121.223 -0.138 0.000 2.334 69 L HA 0.742 5.085 4.340 0.006 0.000 0.272 69 L C 0.174 176.973 176.870 -0.117 0.000 1.020 69 L CA -0.561 54.215 54.840 -0.107 0.000 0.812 69 L CB 1.391 43.381 42.059 -0.116 0.000 1.264 69 L HN 0.753 nan 8.230 nan 0.000 0.439 70 R N 1.367 121.933 120.500 0.109 0.000 2.575 70 R HA 0.671 5.014 4.340 0.006 0.000 0.293 70 R C -1.555 174.957 176.300 0.354 0.000 0.983 70 R CA -0.649 55.587 56.100 0.228 0.000 0.887 70 R CB 2.815 33.200 30.300 0.142 0.000 1.184 70 R HN 0.318 nan 8.270 nan 0.000 0.445 71 V N 2.890 123.054 119.914 0.417 0.000 2.680 71 V HA 0.422 4.545 4.120 0.006 0.000 0.309 71 V C -1.248 175.007 176.094 0.267 0.000 1.052 71 V CA -0.869 61.617 62.300 0.311 0.000 0.908 71 V CB 2.237 34.187 31.823 0.212 0.000 1.001 71 V HN 0.772 nan 8.190 nan 0.000 0.431 72 N N 7.235 126.092 118.700 0.260 0.000 2.546 72 N HA 0.431 5.175 4.740 0.006 0.000 0.238 72 N C -2.350 173.295 175.510 0.225 0.000 0.984 72 N CA -1.254 51.929 53.050 0.221 0.000 0.935 72 N CB 1.864 40.487 38.487 0.228 0.000 1.122 72 N HN 0.392 nan 8.380 nan 0.000 0.510 73 P HA -0.134 nan 4.420 nan 0.000 0.220 73 P C 0.016 177.426 177.300 0.185 0.000 1.148 73 P CA 1.215 64.451 63.100 0.226 0.000 0.803 73 P CB 0.329 32.060 31.700 0.052 0.000 0.782 74 K N -0.671 119.811 120.400 0.138 0.000 2.758 74 K HA 0.422 4.746 4.320 0.006 0.000 0.208 74 K C 0.143 176.832 176.600 0.148 0.000 1.091 74 K CA -0.115 56.246 56.287 0.124 0.000 1.059 74 K CB 0.479 33.023 32.500 0.073 0.000 0.801 74 K HN 0.085 nan 8.250 nan 0.000 0.470 75 G N 0.989 109.905 108.800 0.194 0.000 2.716 75 G HA2 -0.241 3.722 3.960 0.006 0.000 0.686 75 G HA3 -0.241 3.722 3.960 0.006 0.000 0.686 75 G C 0.061 175.070 174.900 0.182 0.000 1.337 75 G CA -0.615 44.613 45.100 0.214 0.000 0.829 75 G HN 0.191 nan 8.290 nan 0.000 0.599 76 L N 0.716 122.059 121.223 0.200 0.000 2.093 76 L HA 0.277 4.621 4.340 0.006 0.000 0.208 76 L C 1.217 178.153 176.870 0.110 0.000 1.085 76 L CA 3.054 57.992 54.840 0.162 0.000 0.755 76 L CB -0.434 41.743 42.059 0.197 0.000 0.904 76 L HN 1.100 nan 8.230 nan 0.000 0.435 77 D N -4.281 116.188 120.400 0.116 0.000 2.768 77 D HA 0.107 4.750 4.640 0.006 0.000 0.327 77 D C 0.616 176.974 176.300 0.096 0.000 1.302 77 D CA -0.397 53.656 54.000 0.088 0.000 0.897 77 D CB 0.307 41.150 40.800 0.072 0.000 1.420 77 D HN -0.184 nan 8.370 nan 0.000 0.494 78 E N -0.319 119.927 120.200 0.077 0.000 2.130 78 E HA -0.231 4.123 4.350 0.006 0.000 0.196 78 E C 1.525 178.180 176.600 0.092 0.000 0.998 78 E CA 2.163 58.608 56.400 0.075 0.000 0.806 78 E CB -0.071 29.663 29.700 0.057 0.000 0.738 78 E HN 0.600 nan 8.360 nan 0.000 0.459 79 E N -0.656 119.599 120.200 0.092 0.000 2.418 79 E HA -0.071 4.282 4.350 0.006 0.000 0.197 79 E C 1.137 177.822 176.600 0.142 0.000 1.026 79 E CA 1.229 57.690 56.400 0.101 0.000 0.862 79 E CB -0.023 29.724 29.700 0.079 0.000 0.799 79 E HN 0.170 nan 8.360 nan 0.000 0.518 80 S N -2.417 113.381 115.700 0.164 0.000 2.730 80 S HA 0.330 4.803 4.470 0.006 0.000 0.244 80 S C 1.647 176.419 174.600 0.288 0.000 1.022 80 S CA -0.067 58.279 58.200 0.244 0.000 1.014 80 S CB 0.574 63.884 63.200 0.183 0.000 0.963 80 S HN 0.324 nan 8.310 nan 0.000 0.540 81 K N 1.725 122.243 120.400 0.198 0.000 2.360 81 K HA -0.065 4.259 4.320 0.006 0.000 0.201 81 K C 1.246 177.927 176.600 0.134 0.000 1.046 81 K CA 1.677 58.054 56.287 0.150 0.000 0.940 81 K CB -1.013 31.548 32.500 0.101 0.000 0.748 81 K HN 0.566 nan 8.250 nan 0.000 0.465 82 D N -1.602 118.879 120.400 0.136 0.000 2.339 82 D HA 0.136 4.779 4.640 0.006 0.000 0.217 82 D C -0.659 175.539 176.300 -0.171 0.000 1.050 82 D CA 0.252 54.231 54.000 -0.034 0.000 0.856 82 D CB 0.060 40.779 40.800 -0.134 0.000 0.922 82 D HN 0.596 nan 8.370 nan 0.000 0.518 83 Y N -0.344 120.022 120.300 0.110 0.000 2.536 83 Y HA 0.358 4.911 4.550 0.006 0.000 0.347 83 Y C -0.058 175.943 175.900 0.169 0.000 1.000 83 Y CA -1.217 56.959 58.100 0.127 0.000 1.051 83 Y CB 1.342 39.875 38.460 0.123 0.000 1.259 83 Y HN -0.319 nan 8.280 nan 0.000 0.468 84 L N 1.934 123.380 121.223 0.371 0.000 2.367 84 L HA 0.314 4.658 4.340 0.006 0.000 0.275 84 L C -0.059 177.036 176.870 0.376 0.000 1.129 84 L CA 0.537 55.591 54.840 0.357 0.000 0.839 84 L CB 0.661 42.936 42.059 0.360 0.000 1.133 84 L HN 0.559 nan 8.230 nan 0.000 0.453 85 S N 3.915 119.800 115.700 0.308 0.000 2.509 85 S HA 0.779 5.252 4.470 0.006 0.000 0.297 85 S C -0.875 173.807 174.600 0.137 0.000 1.118 85 S CA -0.537 57.807 58.200 0.240 0.000 1.074 85 S CB 1.692 65.097 63.200 0.342 0.000 1.038 85 S HN 0.387 nan 8.310 nan 0.000 0.498 86 L N 3.283 124.412 121.223 -0.157 0.000 2.464 86 L HA 0.645 4.988 4.340 0.006 0.000 0.266 86 L C -2.153 174.403 176.870 -0.524 0.000 0.965 86 L CA -0.371 54.313 54.840 -0.261 0.000 0.833 86 L CB 1.068 42.837 42.059 -0.483 0.000 1.296 86 L HN 0.705 nan 8.230 nan 0.000 0.405 87 Y N 4.284 124.537 120.300 -0.080 0.000 2.524 87 Y HA 0.653 5.206 4.550 0.005 0.000 0.347 87 Y C -0.867 175.007 175.900 -0.043 0.000 1.005 87 Y CA -0.914 57.173 58.100 -0.023 0.000 1.025 87 Y CB 2.154 40.606 38.460 -0.014 0.000 1.275 87 Y HN 0.545 nan 8.280 nan 0.000 0.460 88 L N 4.138 125.484 121.223 0.205 0.000 2.295 88 L HA 0.676 5.020 4.340 0.006 0.000 0.285 88 L C -1.540 175.517 176.870 0.310 0.000 1.035 88 L CA -0.654 54.307 54.840 0.202 0.000 0.806 88 L CB 1.034 43.163 42.059 0.118 0.000 1.214 88 L HN 0.612 nan 8.230 nan 0.000 0.426 89 L N 5.546 126.901 121.223 0.218 0.000 2.362 89 L HA 0.555 4.899 4.340 0.006 0.000 0.275 89 L C -1.325 175.591 176.870 0.077 0.000 0.998 89 L CA -0.561 54.374 54.840 0.157 0.000 0.820 89 L CB 1.719 43.781 42.059 0.006 0.000 1.270 89 L HN 0.666 nan 8.230 nan 0.000 0.415 90 L N 5.828 127.047 121.223 -0.007 0.000 2.315 90 L HA 0.333 4.676 4.340 0.006 0.000 0.283 90 L C 0.325 176.984 176.870 -0.352 0.000 1.089 90 L CA 0.430 54.975 54.840 -0.492 0.000 0.833 90 L CB 1.307 43.033 42.059 -0.555 0.000 1.170 90 L HN 0.652 nan 8.230 nan 0.000 0.442 91 V N 2.748 122.408 119.914 -0.423 0.000 2.685 91 V HA 0.063 4.186 4.120 0.006 0.000 0.244 91 V C 1.253 177.186 176.094 -0.268 0.000 1.054 91 V CA 1.136 63.262 62.300 -0.290 0.000 1.076 91 V CB -0.153 31.508 31.823 -0.271 0.000 0.725 91 V HN 0.899 nan 8.190 nan 0.000 0.467 92 S N -0.973 114.524 115.700 -0.337 0.000 2.693 92 S HA 0.279 4.753 4.470 0.006 0.000 0.276 92 S C -0.255 174.209 174.600 -0.226 0.000 1.192 92 S CA -0.525 57.521 58.200 -0.256 0.000 0.994 92 S CB 1.492 64.538 63.200 -0.258 0.000 1.012 92 S HN 0.286 nan 8.310 nan 0.000 0.550 93 C N 3.861 123.065 119.300 -0.159 0.000 2.281 93 C HA 0.634 5.097 4.460 0.006 0.000 0.336 93 C C -2.097 172.829 174.990 -0.107 0.000 1.217 93 C CA -1.713 57.234 59.018 -0.119 0.000 1.730 93 C CB -0.499 27.189 27.740 -0.086 0.000 2.338 93 C HN 0.805 nan 8.230 nan 0.000 0.521 94 P HA 0.294 nan 4.420 nan 0.000 0.276 94 P C -0.100 177.180 177.300 -0.034 0.000 1.244 94 P CA -0.198 62.863 63.100 -0.065 0.000 0.801 94 P CB 1.005 32.678 31.700 -0.045 0.000 1.006 95 K N -0.147 120.241 120.400 -0.021 0.000 2.314 95 K HA 0.092 4.415 4.320 0.006 0.000 0.198 95 K C 0.964 177.566 176.600 0.004 0.000 1.045 95 K CA 0.574 56.854 56.287 -0.010 0.000 0.988 95 K CB 0.137 32.631 32.500 -0.010 0.000 0.783 95 K HN 0.605 nan 8.250 nan 0.000 0.484 96 S N 0.030 115.739 115.700 0.015 0.000 2.667 96 S HA 0.301 4.775 4.470 0.006 0.000 0.292 96 S C -0.775 173.852 174.600 0.046 0.000 1.126 96 S CA -1.148 57.069 58.200 0.028 0.000 0.881 96 S CB 1.709 64.927 63.200 0.032 0.000 1.132 96 S HN 0.014 nan 8.310 nan 0.000 0.492 97 E N 0.472 120.705 120.200 0.055 0.000 2.465 97 E HA 0.263 4.616 4.350 0.006 0.000 0.260 97 E C -0.970 175.697 176.600 0.112 0.000 0.980 97 E CA 0.030 56.477 56.400 0.079 0.000 0.927 97 E CB 0.567 30.309 29.700 0.070 0.000 0.934 97 E HN 0.377 nan 8.360 nan 0.000 0.459 98 V N 5.095 125.105 119.914 0.160 0.000 2.357 98 V HA 0.305 4.429 4.120 0.006 0.000 0.284 98 V C -0.035 176.252 176.094 0.322 0.000 1.018 98 V CA -0.542 61.901 62.300 0.238 0.000 0.841 98 V CB 1.237 33.216 31.823 0.260 0.000 0.991 98 V HN 0.577 nan 8.190 nan 0.000 0.437 99 R N 3.122 123.793 120.500 0.285 0.000 2.494 99 R HA 0.864 5.207 4.340 0.006 0.000 0.305 99 R C -0.627 175.869 176.300 0.328 0.000 0.959 99 R CA -0.419 55.860 56.100 0.300 0.000 0.864 99 R CB 2.258 32.647 30.300 0.149 0.000 1.159 99 R HN 0.790 nan 8.270 nan 0.000 0.446 100 A N 2.897 125.992 122.820 0.458 0.000 2.422 100 A HA 0.490 4.813 4.320 0.006 0.000 0.302 100 A C -1.051 176.745 177.584 0.355 0.000 1.041 100 A CA -0.895 51.355 52.037 0.356 0.000 0.708 100 A CB 1.318 20.484 19.000 0.276 0.000 1.257 100 A HN 0.617 nan 8.150 nan 0.000 0.414 101 K N 0.955 121.437 120.400 0.138 0.000 2.130 101 K HA 0.665 4.988 4.320 0.006 0.000 0.268 101 K C -1.077 175.521 176.600 -0.003 0.000 0.983 101 K CA -0.125 56.159 56.287 -0.005 0.000 0.893 101 K CB 1.169 33.620 32.500 -0.081 0.000 1.066 101 K HN 0.621 nan 8.250 nan 0.000 0.450 102 F N -0.607 119.290 119.950 -0.088 0.000 2.599 102 F HA 0.624 5.154 4.527 0.005 0.000 0.311 102 F C -0.879 174.754 175.800 -0.278 0.000 1.076 102 F CA -1.206 56.656 58.000 -0.230 0.000 0.937 102 F CB 1.530 40.372 39.000 -0.263 0.000 1.282 102 F HN 0.230 nan 8.300 nan 0.000 0.460 103 K N 2.406 122.740 120.400 -0.110 0.000 2.507 103 K HA 0.598 4.921 4.320 0.006 0.000 0.251 103 K C -2.315 174.319 176.600 0.058 0.000 0.943 103 K CA -0.550 55.685 56.287 -0.087 0.000 0.794 103 K CB 1.322 33.803 32.500 -0.032 0.000 1.188 103 K HN 0.579 nan 8.250 nan 0.000 0.428 104 F N 1.734 121.831 119.950 0.245 0.000 2.469 104 F HA 0.497 5.027 4.527 0.005 0.000 0.332 104 F C 0.439 176.409 175.800 0.284 0.000 1.103 104 F CA -0.774 57.313 58.000 0.145 0.000 0.979 104 F CB 1.923 40.860 39.000 -0.105 0.000 1.137 104 F HN 0.554 nan 8.300 nan 0.000 0.463 105 S N 2.112 118.099 115.700 0.479 0.000 2.661 105 S HA 0.854 5.328 4.470 0.006 0.000 0.285 105 S C -1.078 173.757 174.600 0.391 0.000 1.138 105 S CA -0.890 57.571 58.200 0.435 0.000 0.855 105 S CB 1.873 65.258 63.200 0.308 0.000 1.136 105 S HN 0.418 nan 8.310 nan 0.000 0.484 106 I N 1.426 122.165 120.570 0.281 0.000 2.404 106 I HA 0.359 4.533 4.170 0.006 0.000 0.293 106 I C -0.755 175.421 176.117 0.099 0.000 0.992 106 I CA -0.863 60.545 61.300 0.180 0.000 1.149 106 I CB 1.475 39.555 38.000 0.133 0.000 1.315 106 I HN 0.478 nan 8.210 nan 0.000 0.446 107 L N 6.212 127.467 121.223 0.053 0.000 2.305 107 L HA 0.304 4.647 4.340 0.006 0.000 0.281 107 L C 0.248 177.106 176.870 -0.020 0.000 1.085 107 L CA -0.687 54.148 54.840 -0.008 0.000 0.813 107 L CB 0.606 42.629 42.059 -0.060 0.000 1.157 107 L HN 0.679 nan 8.230 nan 0.000 0.436 108 N N 2.598 121.285 118.700 -0.023 0.000 2.374 108 N HA 0.172 4.916 4.740 0.006 0.000 0.284 108 N C 0.788 176.275 175.510 -0.039 0.000 1.280 108 N CA -0.048 52.987 53.050 -0.026 0.000 0.963 108 N CB 0.444 38.922 38.487 -0.016 0.000 1.141 108 N HN 0.560 nan 8.380 nan 0.000 0.565 109 A N -0.844 121.954 122.820 -0.037 0.000 2.070 109 A HA -0.098 4.225 4.320 0.006 0.000 0.220 109 A C 1.580 179.140 177.584 -0.040 0.000 1.159 109 A CA 1.060 53.074 52.037 -0.038 0.000 0.656 109 A CB -0.588 18.391 19.000 -0.034 0.000 0.800 109 A HN 0.689 nan 8.150 nan 0.000 0.453 110 K N -1.414 118.962 120.400 -0.039 0.000 2.404 110 K HA 0.220 4.543 4.320 0.006 0.000 0.194 110 K C 1.003 177.569 176.600 -0.056 0.000 1.023 110 K CA 0.456 56.718 56.287 -0.042 0.000 1.094 110 K CB 0.051 32.530 32.500 -0.034 0.000 0.841 110 K HN 0.609 nan 8.250 nan 0.000 0.523 111 G N 2.169 110.928 108.800 -0.067 0.000 2.143 111 G HA2 -0.278 3.686 3.960 0.006 0.000 0.249 111 G HA3 -0.278 3.686 3.960 0.006 0.000 0.249 111 G C -0.400 174.432 174.900 -0.115 0.000 0.981 111 G CA 0.031 45.070 45.100 -0.100 0.000 0.665 111 G HN 0.402 nan 8.290 nan 0.000 0.528 112 E N 0.666 120.821 120.200 -0.076 0.000 2.331 112 E HA 0.421 4.775 4.350 0.006 0.000 0.272 112 E C 0.193 176.767 176.600 -0.044 0.000 1.036 112 E CA -0.458 55.904 56.400 -0.062 0.000 0.864 112 E CB 0.902 30.581 29.700 -0.036 0.000 1.035 112 E HN 0.513 nan 8.360 nan 0.000 0.408 113 E N 1.644 121.826 120.200 -0.030 0.000 2.344 113 E HA 0.087 4.440 4.350 0.006 0.000 0.270 113 E C -0.287 176.334 176.600 0.035 0.000 1.021 113 E CA 0.110 56.526 56.400 0.027 0.000 0.887 113 E CB 0.758 30.497 29.700 0.066 0.000 0.997 113 E HN 0.459 nan 8.360 nan 0.000 0.429 114 T N -0.181 114.407 114.554 0.056 0.000 2.896 114 T HA 0.288 4.642 4.350 0.006 0.000 0.297 114 T C -0.472 174.249 174.700 0.036 0.000 1.108 114 T CA -1.144 60.979 62.100 0.038 0.000 1.004 114 T CB 1.321 70.212 68.868 0.039 0.000 1.159 114 T HN 0.332 nan 8.240 nan 0.000 0.499 115 K N -0.460 119.926 120.400 -0.024 0.000 3.077 115 K HA -0.114 4.209 4.320 0.006 0.000 0.264 115 K C 0.413 176.979 176.600 -0.056 0.000 1.008 115 K CA 0.880 57.101 56.287 -0.111 0.000 0.740 115 K CB -2.663 29.717 32.500 -0.200 0.000 1.273 115 K HN 1.231 nan 8.250 nan 0.000 0.477 116 A N 0.470 123.302 122.820 0.019 0.000 2.407 116 A HA 0.566 4.889 4.320 0.006 0.000 0.248 116 A C 0.314 177.914 177.584 0.027 0.000 1.082 116 A CA -0.033 52.066 52.037 0.103 0.000 0.785 116 A CB 0.466 19.515 19.000 0.082 0.000 1.020 116 A HN 0.429 nan 8.150 nan 0.000 0.489 117 M N 1.586 121.243 119.600 0.095 0.000 2.267 117 M HA 0.404 4.887 4.480 0.006 0.000 0.289 117 M C -0.863 175.342 176.300 -0.158 0.000 1.043 117 M CA -0.090 55.098 55.300 -0.187 0.000 0.928 117 M CB 1.670 34.012 32.600 -0.430 0.000 1.613 117 M HN 0.882 nan 8.290 nan 0.000 0.450 118 E N 2.316 122.413 120.200 -0.172 0.000 2.238 118 E HA 0.505 4.859 4.350 0.006 0.000 0.267 118 E C -0.794 175.773 176.600 -0.054 0.000 0.887 118 E CA -0.695 55.645 56.400 -0.100 0.000 0.769 118 E CB 1.693 31.331 29.700 -0.104 0.000 1.187 118 E HN 0.738 nan 8.360 nan 0.000 0.416 119 S N 3.253 118.768 115.700 -0.308 0.000 2.560 119 S HA 0.006 4.480 4.470 0.006 0.000 0.284 119 S C 0.765 175.282 174.600 -0.138 0.000 1.327 119 S CA -0.397 57.573 58.200 -0.383 0.000 1.055 119 S CB 1.227 63.725 63.200 -1.169 0.000 0.868 119 S HN 0.593 nan 8.310 nan 0.000 0.506 120 Q N 1.332 121.136 119.800 0.006 0.000 2.451 120 Q HA 0.123 4.467 4.340 0.006 0.000 0.206 120 Q C 0.679 176.620 176.000 -0.099 0.000 0.947 120 Q CA 0.716 56.500 55.803 -0.032 0.000 0.937 120 Q CB -0.254 28.489 28.738 0.008 0.000 1.025 120 Q HN 0.921 nan 8.270 nan 0.000 0.511 121 R N -2.696 117.711 120.500 -0.155 0.000 2.756 121 R HA 0.714 5.057 4.340 0.006 0.000 0.273 121 R C -1.268 174.863 176.300 -0.282 0.000 1.030 121 R CA -0.623 55.323 56.100 -0.256 0.000 0.887 121 R CB 0.373 30.453 30.300 -0.366 0.000 1.274 121 R HN -0.116 nan 8.270 nan 0.000 0.461 122 A N 0.769 123.443 122.820 -0.244 0.000 2.401 122 A HA 0.484 4.807 4.320 0.006 0.000 0.259 122 A C -1.201 176.179 177.584 -0.341 0.000 1.103 122 A CA -0.089 51.869 52.037 -0.131 0.000 0.789 122 A CB -0.108 18.866 19.000 -0.043 0.000 1.035 122 A HN 0.489 nan 8.150 nan 0.000 0.491 123 Y N 0.409 120.628 120.300 -0.135 0.000 2.446 123 Y HA 0.524 5.077 4.550 0.005 0.000 0.338 123 Y C 0.649 176.474 175.900 -0.124 0.000 1.055 123 Y CA -0.586 57.257 58.100 -0.428 0.000 1.101 123 Y CB 1.471 39.247 38.460 -1.140 0.000 1.221 123 Y HN 0.775 nan 8.280 nan 0.000 0.460 124 R N 2.408 122.920 120.500 0.020 0.000 2.296 124 R HA 0.298 4.642 4.340 0.006 0.000 0.323 124 R C -2.031 174.454 176.300 0.309 0.000 1.067 124 R CA -0.009 56.217 56.100 0.209 0.000 0.946 124 R CB -0.461 29.935 30.300 0.159 0.000 0.991 124 R HN 0.479 nan 8.270 nan 0.000 0.448 125 F N 5.595 125.764 119.950 0.366 0.000 2.388 125 F HA 0.311 4.842 4.527 0.007 0.000 0.358 125 F C 0.285 176.162 175.800 0.128 0.000 1.122 125 F CA -0.676 57.513 58.000 0.316 0.000 1.056 125 F CB 1.458 40.652 39.000 0.323 0.000 1.155 125 F HN 0.327 nan 8.300 nan 0.000 0.461 126 V N 0.857 120.896 119.914 0.208 0.000 3.093 126 V HA 0.486 4.610 4.120 0.006 0.000 0.320 126 V C -0.133 175.970 176.094 0.015 0.000 1.093 126 V CA -1.186 61.164 62.300 0.083 0.000 1.016 126 V CB 1.475 33.327 31.823 0.047 0.000 1.096 126 V HN 0.774 nan 8.190 nan 0.000 0.452 127 Q N 0.707 120.480 119.800 -0.046 0.000 2.263 127 Q HA 0.365 4.709 4.340 0.006 0.000 0.289 127 Q C 1.116 177.067 176.000 -0.082 0.000 1.061 127 Q CA 1.262 57.008 55.803 -0.095 0.000 0.927 127 Q CB 0.131 28.809 28.738 -0.100 0.000 1.154 127 Q HN 1.989 nan 8.270 nan 0.000 0.378 128 G N 3.064 111.804 108.800 -0.100 0.000 2.159 128 G HA2 -0.288 3.675 3.960 0.006 0.000 0.256 128 G HA3 -0.288 3.675 3.960 0.006 0.000 0.256 128 G C -0.192 174.645 174.900 -0.104 0.000 0.977 128 G CA 0.395 45.436 45.100 -0.099 0.000 0.652 128 G HN 0.599 nan 8.290 nan 0.000 0.531 129 K N 1.737 122.094 120.400 -0.071 0.000 2.183 129 K HA 0.540 4.863 4.320 0.006 0.000 0.274 129 K C -0.116 176.428 176.600 -0.094 0.000 1.009 129 K CA -0.640 55.555 56.287 -0.153 0.000 0.888 129 K CB 0.849 33.261 32.500 -0.148 0.000 1.078 129 K HN 0.292 nan 8.250 nan 0.000 0.459 130 D N 2.328 122.552 120.400 -0.293 0.000 2.269 130 D HA 0.398 5.042 4.640 0.006 0.000 0.244 130 D C -0.798 175.219 176.300 -0.472 0.000 0.992 130 D CA -0.474 53.430 54.000 -0.161 0.000 0.894 130 D CB 0.619 41.328 40.800 -0.151 0.000 1.248 130 D HN 0.458 nan 8.370 nan 0.000 0.468 131 W N -0.169 121.123 121.300 -0.013 0.000 3.127 131 W HA 0.606 5.269 4.660 0.004 0.000 0.330 131 W C 0.234 176.584 176.519 -0.281 0.000 1.187 131 W CA -0.548 56.672 57.345 -0.208 0.000 1.198 131 W CB 2.772 31.939 29.460 -0.489 0.000 1.408 131 W HN 0.823 nan 8.180 nan 0.000 0.529 132 G N 0.353 109.134 108.800 -0.031 0.000 2.435 132 G HA2 0.521 4.485 3.960 0.006 0.000 0.228 132 G HA3 0.521 4.485 3.960 0.006 0.000 0.228 132 G C -2.326 172.102 174.900 -0.786 0.000 1.198 132 G CA -0.879 43.934 45.100 -0.479 0.000 0.948 132 G HN 0.182 nan 8.290 nan 0.000 0.487 133 F N 0.992 120.831 119.950 -0.184 0.000 2.539 133 F HA 0.575 5.105 4.527 0.005 0.000 0.328 133 F C 1.122 176.820 175.800 -0.171 0.000 1.148 133 F CA -0.845 57.130 58.000 -0.041 0.000 0.940 133 F CB 2.497 41.609 39.000 0.187 0.000 1.194 133 F HN 0.513 nan 8.300 nan 0.000 0.438 134 K N 1.865 122.330 120.400 0.108 0.000 2.147 134 K HA -0.019 4.304 4.320 0.006 0.000 0.205 134 K C 0.091 176.753 176.600 0.103 0.000 1.049 134 K CA 1.312 57.691 56.287 0.153 0.000 0.936 134 K CB 0.206 32.814 32.500 0.180 0.000 0.722 134 K HN 0.535 nan 8.250 nan 0.000 0.446 135 K N 0.512 120.923 120.400 0.019 0.000 2.602 135 K HA 0.072 4.396 4.320 0.006 0.000 0.201 135 K C -0.124 176.498 176.600 0.036 0.000 1.070 135 K CA -0.378 55.752 56.287 -0.263 0.000 1.026 135 K CB 0.504 32.482 32.500 -0.869 0.000 1.534 135 K HN 0.005 nan 8.250 nan 0.000 0.560 136 F N 1.610 121.628 119.950 0.114 0.000 2.128 136 F HA 0.189 4.719 4.527 0.005 0.000 0.295 136 F C 0.433 176.308 175.800 0.125 0.000 1.100 136 F CA 0.643 58.724 58.000 0.136 0.000 1.260 136 F CB 0.402 39.530 39.000 0.214 0.000 1.009 136 F HN 0.204 nan 8.300 nan 0.000 0.476 137 I N -0.222 120.355 120.570 0.012 0.000 2.841 137 I HA 0.265 4.439 4.170 0.006 0.000 0.298 137 I C -0.756 175.447 176.117 0.143 0.000 1.304 137 I CA -0.948 60.289 61.300 -0.104 0.000 1.019 137 I CB 1.613 39.402 38.000 -0.352 0.000 1.282 137 I HN -0.232 nan 8.210 nan 0.000 0.432 138 R N 4.924 125.421 120.500 -0.006 0.000 2.522 138 R HA 0.141 4.484 4.340 0.006 0.000 0.284 138 R C 1.040 177.338 176.300 -0.004 0.000 1.032 138 R CA -0.001 55.980 56.100 -0.199 0.000 1.049 138 R CB 0.576 30.762 30.300 -0.191 0.000 0.956 138 R HN 0.583 nan 8.270 nan 0.000 0.422 139 R N 2.539 123.026 120.500 -0.022 0.000 2.081 139 R HA -0.128 4.215 4.340 0.006 0.000 0.235 139 R C 1.918 178.266 176.300 0.079 0.000 1.131 139 R CA 1.912 58.065 56.100 0.089 0.000 0.960 139 R CB -0.390 29.962 30.300 0.087 0.000 0.856 139 R HN 0.856 nan 8.270 nan 0.000 0.436 140 G N -0.500 108.315 108.800 0.025 0.000 2.509 140 G HA2 -0.258 3.705 3.960 0.006 0.000 0.218 140 G HA3 -0.258 3.705 3.960 0.006 0.000 0.218 140 G C 1.125 176.058 174.900 0.055 0.000 1.124 140 G CA 0.256 45.373 45.100 0.028 0.000 0.776 140 G HN 0.391 nan 8.290 nan 0.000 0.547 141 F N 0.466 120.382 119.950 -0.056 0.000 2.118 141 F HA 0.175 4.706 4.527 0.006 0.000 0.293 141 F C 2.241 178.019 175.800 -0.037 0.000 1.102 141 F CA 0.739 58.708 58.000 -0.051 0.000 1.247 141 F CB -0.205 38.753 39.000 -0.071 0.000 1.017 141 F HN 0.072 nan 8.300 nan 0.000 0.475 142 L N 0.677 121.990 121.223 0.150 0.000 2.042 142 L HA -0.164 4.179 4.340 0.006 0.000 0.210 142 L C 1.931 178.780 176.870 -0.036 0.000 1.076 142 L CA 1.817 56.680 54.840 0.039 0.000 0.749 142 L CB -0.856 41.243 42.059 0.066 0.000 0.893 142 L HN 0.260 nan 8.230 nan 0.000 0.432 143 L N -0.919 120.323 121.223 0.032 0.000 2.376 143 L HA -0.050 4.293 4.340 0.006 0.000 0.219 143 L C 0.591 177.446 176.870 -0.025 0.000 1.133 143 L CA 0.207 55.079 54.840 0.053 0.000 0.816 143 L CB -0.448 41.664 42.059 0.089 0.000 0.933 143 L HN 0.257 nan 8.230 nan 0.000 0.449 144 D N 1.020 121.354 120.400 -0.109 0.000 2.325 144 D HA -0.038 4.605 4.640 0.006 0.000 0.251 144 D C 1.121 177.327 176.300 -0.158 0.000 1.196 144 D CA -0.034 53.888 54.000 -0.129 0.000 0.866 144 D CB 1.295 42.000 40.800 -0.158 0.000 1.101 144 D HN 0.358 nan 8.370 nan 0.000 0.476 145 E N 3.349 123.493 120.200 -0.095 0.000 2.160 145 E HA -0.237 4.116 4.350 0.006 0.000 0.195 145 E C 1.464 177.999 176.600 -0.108 0.000 0.991 145 E CA 1.157 57.506 56.400 -0.084 0.000 0.810 145 E CB -0.056 29.616 29.700 -0.046 0.000 0.742 145 E HN 0.396 nan 8.360 nan 0.000 0.466 146 A N 1.682 124.431 122.820 -0.117 0.000 2.019 146 A HA -0.173 4.151 4.320 0.006 0.000 0.219 146 A C 1.815 179.311 177.584 -0.146 0.000 1.164 146 A CA 1.401 53.373 52.037 -0.110 0.000 0.644 146 A CB -0.487 18.457 19.000 -0.093 0.000 0.805 146 A HN 0.266 nan 8.150 nan 0.000 0.449 147 N N -0.557 117.994 118.700 -0.249 0.000 2.494 147 N HA 0.026 4.769 4.740 0.006 0.000 0.182 147 N C 1.248 176.651 175.510 -0.178 0.000 1.076 147 N CA 1.096 53.959 53.050 -0.311 0.000 0.908 147 N CB -0.115 37.889 38.487 -0.806 0.000 0.967 147 N HN 0.663 nan 8.380 nan 0.000 0.449 148 G N 0.803 109.518 108.800 -0.142 0.000 2.160 148 G HA2 -0.247 3.716 3.960 0.006 0.000 0.251 148 G HA3 -0.247 3.716 3.960 0.006 0.000 0.251 148 G C 0.571 175.428 174.900 -0.071 0.000 1.008 148 G CA 0.155 45.205 45.100 -0.085 0.000 0.724 148 G HN 0.375 nan 8.290 nan 0.000 0.514 149 L N -0.820 120.348 121.223 -0.092 0.000 2.607 149 L HA 0.390 4.734 4.340 0.006 0.000 0.228 149 L C 1.237 178.058 176.870 -0.082 0.000 1.123 149 L CA 0.261 55.064 54.840 -0.062 0.000 0.890 149 L CB 0.251 42.296 42.059 -0.023 0.000 1.103 149 L HN 0.239 nan 8.230 nan 0.000 0.468 150 L N 1.961 123.136 121.223 -0.079 0.000 2.839 150 L HA 0.305 4.649 4.340 0.006 0.000 0.259 150 L C -2.244 174.597 176.870 -0.048 0.000 1.369 150 L CA -1.413 53.388 54.840 -0.065 0.000 0.845 150 L CB 0.612 42.652 42.059 -0.031 0.000 1.181 150 L HN -0.100 nan 8.230 nan 0.000 0.529 151 P HA 0.022 nan 4.420 nan 0.000 0.267 151 P C -0.176 177.100 177.300 -0.040 0.000 1.205 151 P CA 0.375 63.450 63.100 -0.041 0.000 0.765 151 P CB 0.659 32.334 31.700 -0.041 0.000 0.828 152 D N 1.314 121.695 120.400 -0.032 0.000 2.811 152 D HA -0.220 4.423 4.640 0.006 0.000 0.231 152 D C 0.401 176.673 176.300 -0.048 0.000 1.157 152 D CA 1.683 55.663 54.000 -0.034 0.000 0.716 152 D CB -1.436 39.344 40.800 -0.034 0.000 1.077 152 D HN 0.609 nan 8.370 nan 0.000 0.428 153 D N -0.797 119.581 120.400 -0.038 0.000 2.945 153 D HA -0.211 4.433 4.640 0.006 0.000 0.225 153 D C -0.585 175.689 176.300 -0.044 0.000 1.158 153 D CA 1.174 55.152 54.000 -0.036 0.000 0.805 153 D CB -0.618 40.135 40.800 -0.078 0.000 1.098 153 D HN 0.494 nan 8.370 nan 0.000 0.426 154 K N 0.188 120.557 120.400 -0.052 0.000 2.235 154 K HA 0.478 4.802 4.320 0.006 0.000 0.266 154 K C -0.256 176.287 176.600 -0.096 0.000 0.980 154 K CA -1.110 55.138 56.287 -0.064 0.000 0.849 154 K CB 1.913 34.374 32.500 -0.065 0.000 1.098 154 K HN 0.058 nan 8.250 nan 0.000 0.445 155 L N 2.445 123.580 121.223 -0.148 0.000 2.264 155 L HA 0.291 4.635 4.340 0.006 0.000 0.289 155 L C -0.824 175.924 176.870 -0.204 0.000 1.044 155 L CA 0.445 55.128 54.840 -0.261 0.000 0.807 155 L CB 1.391 43.112 42.059 -0.562 0.000 1.192 155 L HN 0.508 nan 8.230 nan 0.000 0.425 156 T N 6.818 121.294 114.554 -0.131 0.000 2.788 156 T HA 0.522 4.875 4.350 0.006 0.000 0.296 156 T C -0.192 174.504 174.700 -0.008 0.000 1.009 156 T CA -0.271 61.786 62.100 -0.071 0.000 0.949 156 T CB 0.395 69.235 68.868 -0.047 0.000 0.946 156 T HN 0.427 nan 8.240 nan 0.000 0.453 157 L N 3.381 124.615 121.223 0.019 0.000 2.322 157 L HA 0.659 5.002 4.340 0.006 0.000 0.279 157 L C -0.713 176.287 176.870 0.216 0.000 1.036 157 L CA -0.976 53.929 54.840 0.109 0.000 0.807 157 L CB 1.109 43.200 42.059 0.054 0.000 1.226 157 L HN 0.513 nan 8.230 nan 0.000 0.433 158 F N 3.103 123.088 119.950 0.058 0.000 2.507 158 F HA 0.463 4.993 4.527 0.006 0.000 0.328 158 F C -0.563 175.306 175.800 0.115 0.000 1.136 158 F CA -1.105 56.919 58.000 0.040 0.000 0.930 158 F CB 1.324 40.340 39.000 0.027 0.000 1.166 158 F HN 0.427 nan 8.300 nan 0.000 0.436 159 C N 6.680 125.728 119.300 -0.420 0.000 2.319 159 C HA 0.642 5.105 4.460 0.006 0.000 0.323 159 C C -0.697 173.968 174.990 -0.542 0.000 1.277 159 C CA -0.229 58.677 59.018 -0.186 0.000 1.517 159 C CB 0.091 27.829 27.740 -0.003 0.000 2.206 159 C HN 0.922 nan 8.230 nan 0.000 0.486 160 E N 3.787 123.764 120.200 -0.373 0.000 2.171 160 E HA 0.600 4.953 4.350 0.006 0.000 0.271 160 E C -1.154 175.224 176.600 -0.369 0.000 0.916 160 E CA -0.481 55.667 56.400 -0.419 0.000 0.774 160 E CB 2.078 31.622 29.700 -0.260 0.000 1.128 160 E HN 0.575 nan 8.360 nan 0.000 0.403 161 V N 2.383 121.913 119.914 -0.641 0.000 2.483 161 V HA 0.305 4.429 4.120 0.006 0.000 0.297 161 V C -0.387 175.358 176.094 -0.582 0.000 1.027 161 V CA -0.849 61.021 62.300 -0.717 0.000 0.855 161 V CB 1.621 32.620 31.823 -1.373 0.000 0.995 161 V HN 0.719 nan 8.190 nan 0.000 0.424 162 S N 4.350 119.895 115.700 -0.259 0.000 2.498 162 S HA 0.698 5.171 4.470 0.006 0.000 0.324 162 S C -0.744 173.853 174.600 -0.005 0.000 1.071 162 S CA -0.603 57.535 58.200 -0.104 0.000 1.113 162 S CB 1.310 64.474 63.200 -0.060 0.000 0.976 162 S HN 0.414 nan 8.310 nan 0.000 0.462 163 V N 4.471 124.434 119.914 0.081 0.000 2.439 163 V HA 0.489 4.612 4.120 0.006 0.000 0.282 163 V C -0.116 176.060 176.094 0.138 0.000 1.039 163 V CA -0.558 61.843 62.300 0.169 0.000 0.913 163 V CB 1.425 33.426 31.823 0.298 0.000 0.983 163 V HN 0.831 nan 8.190 nan 0.000 0.460 164 V N 5.473 125.465 119.914 0.130 0.000 2.555 164 V HA 0.581 4.704 4.120 0.006 0.000 0.302 164 V C -0.188 175.968 176.094 0.105 0.000 1.038 164 V CA -0.474 61.884 62.300 0.097 0.000 0.887 164 V CB 1.761 33.624 31.823 0.066 0.000 0.991 164 V HN 0.978 nan 8.190 nan 0.000 0.434 165 Q N 0.000 119.851 119.800 0.084 0.000 2.315 165 Q HA 0.000 4.343 4.340 0.006 0.000 0.214 165 Q CA 0.000 55.848 55.803 0.075 0.000 1.022 165 Q CB 0.000 28.786 28.738 0.081 0.000 1.108 165 Q HN 0.000 nan 8.270 nan 0.000 0.481