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 3hqm_1_A DATA FIRST_RESID 28 DATA SEQUENCE KVVKFSYMWT INNFSFCREE MGEVIKSSTF SSGXXDKLKW CLRVNPKGLD DATA SEQUENCE EESKDYLSLY LLLVSCPXSE 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 0.000 176.627 176.600 0.045 0.000 0.988 28 K CA 0.000 56.309 56.287 0.036 0.000 0.838 28 K CB 0.000 32.522 32.500 0.037 0.000 1.064 29 V N -0.317 119.628 119.914 0.052 0.000 2.891 29 V HA 0.748 5.852 4.120 1.641 0.000 0.304 29 V C -0.984 175.160 176.094 0.083 0.000 1.171 29 V CA -0.802 61.537 62.300 0.065 0.000 0.943 29 V CB 2.079 33.930 31.823 0.047 0.000 1.037 29 V HN 0.997 nan 8.190 nan 0.000 0.427 30 V N 4.398 124.385 119.914 0.121 0.000 2.350 30 V HA 0.511 5.615 4.120 1.641 0.000 0.285 30 V C -0.038 176.205 176.094 0.248 0.000 1.014 30 V CA -0.986 61.414 62.300 0.168 0.000 0.831 30 V CB 1.266 33.189 31.823 0.166 0.000 1.000 30 V HN 0.922 nan 8.190 nan 0.000 0.433 31 K N 5.300 125.818 120.400 0.198 0.000 2.159 31 K HA 0.774 6.079 4.320 1.641 0.000 0.266 31 K C -1.162 175.589 176.600 0.252 0.000 0.975 31 K CA -0.411 55.953 56.287 0.128 0.000 0.865 31 K CB 1.326 33.852 32.500 0.043 0.000 1.087 31 K HN 0.588 nan 8.250 nan 0.000 0.446 32 F N -0.486 119.452 119.950 -0.020 0.000 2.779 32 F HA 0.610 6.118 4.527 1.635 0.000 0.316 32 F C -1.191 174.578 175.800 -0.051 0.000 1.164 32 F CA -1.003 56.997 58.000 -0.000 0.000 0.924 32 F CB 1.019 40.040 39.000 0.036 0.000 1.348 32 F HN 0.433 nan 8.300 nan 0.000 0.467 33 S N 0.038 115.774 115.700 0.060 0.000 2.607 33 S HA 0.789 6.243 4.470 1.641 0.000 0.273 33 S C -2.244 172.249 174.600 -0.178 0.000 1.148 33 S CA -0.705 57.346 58.200 -0.249 0.000 0.833 33 S CB 2.286 65.308 63.200 -0.296 0.000 1.130 33 S HN 1.360 nan 8.310 nan 0.000 0.470 34 Y N 0.922 120.824 120.300 -0.662 0.000 2.433 34 Y HA 0.619 6.130 4.550 1.603 0.000 0.337 34 Y C -1.118 174.594 175.900 -0.312 0.000 1.026 34 Y CA -0.929 56.784 58.100 -0.645 0.000 1.037 34 Y CB 2.040 39.529 38.460 -1.617 0.000 1.245 34 Y HN 0.996 nan 8.280 nan 0.000 0.443 35 M N 6.294 125.520 119.600 -0.623 0.000 2.205 35 M HA 0.296 5.761 4.480 1.641 0.000 0.344 35 M C -2.007 173.950 176.300 -0.572 0.000 1.085 35 M CA -0.535 54.613 55.300 -0.254 0.000 1.001 35 M CB 0.889 33.495 32.600 0.010 0.000 1.626 35 M HN 0.835 nan 8.290 nan 0.000 0.442 36 W N 5.533 126.617 121.300 -0.360 0.000 2.411 36 W HA 0.479 5.145 4.660 0.010 0.000 0.317 36 W C -1.373 175.110 176.519 -0.060 0.000 1.030 36 W CA -0.579 56.668 57.345 -0.164 0.000 1.239 36 W CB 1.426 30.931 29.460 0.074 0.000 1.304 36 W HN 0.515 nan 8.180 nan 0.000 0.437 37 T N 7.750 122.366 114.554 0.104 0.000 2.758 37 T HA 0.482 5.816 4.350 1.641 0.000 0.285 37 T C -0.025 174.576 174.700 -0.166 0.000 0.981 37 T CA -0.335 61.723 62.100 -0.069 0.000 0.965 37 T CB 0.532 69.399 68.868 -0.001 0.000 0.927 37 T HN 0.197 nan 8.240 nan 0.000 0.448 38 I N 4.441 124.822 120.570 -0.315 0.000 2.307 38 I HA 0.247 5.401 4.170 1.641 0.000 0.287 38 I C 0.315 176.412 176.117 -0.033 0.000 1.054 38 I CA -0.870 60.283 61.300 -0.245 0.000 1.218 38 I CB 0.531 38.295 38.000 -0.393 0.000 1.398 38 I HN 0.480 nan 8.210 nan 0.000 0.475 39 N N 6.338 125.051 118.700 0.021 0.000 2.482 39 N HA 0.099 5.824 4.740 1.641 0.000 0.260 39 N C 0.269 175.832 175.510 0.088 0.000 1.236 39 N CA 0.039 53.117 53.050 0.046 0.000 0.938 39 N CB 0.466 38.971 38.487 0.030 0.000 1.128 39 N HN 0.510 nan 8.380 nan 0.000 0.448 40 N N 0.575 119.335 118.700 0.101 0.000 2.727 40 N HA -0.237 5.488 4.740 1.641 0.000 0.249 40 N C 0.484 176.150 175.510 0.259 0.000 1.048 40 N CA 0.271 53.419 53.050 0.164 0.000 0.714 40 N CB -1.482 36.994 38.487 -0.019 0.000 0.959 40 N HN 0.534 nan 8.380 nan 0.000 0.544 41 F N 2.122 122.121 119.950 0.082 0.000 2.161 41 F HA -0.225 5.296 4.527 1.655 0.000 0.300 41 F C 2.541 178.379 175.800 0.063 0.000 1.089 41 F CA 2.007 60.030 58.000 0.039 0.000 1.282 41 F CB -0.293 38.694 39.000 -0.021 0.000 1.010 41 F HN 0.334 nan 8.300 nan 0.000 0.485 42 S N -0.768 114.977 115.700 0.075 0.000 2.469 42 S HA -0.215 5.240 4.470 1.641 0.000 0.238 42 S C 1.734 176.179 174.600 -0.257 0.000 0.998 42 S CA 1.053 59.177 58.200 -0.127 0.000 0.957 42 S CB -1.318 61.812 63.200 -0.117 0.000 0.764 42 S HN 0.330 nan 8.310 nan 0.000 0.514 43 F N 1.379 121.249 119.950 -0.133 0.000 2.776 43 F HA 0.356 5.865 4.527 1.636 0.000 0.300 43 F C 1.277 176.995 175.800 -0.136 0.000 1.116 43 F CA -1.147 56.791 58.000 -0.104 0.000 1.375 43 F CB -0.500 38.467 39.000 -0.055 0.000 1.109 43 F HN 0.146 nan 8.300 nan 0.000 0.585 44 C N 1.432 120.674 119.300 -0.095 0.000 2.523 44 C HA -0.032 5.413 4.460 1.641 0.000 0.406 44 C C 1.864 176.790 174.990 -0.106 0.000 1.449 44 C CA 0.050 58.981 59.018 -0.144 0.000 1.588 44 C CB -0.550 26.974 27.740 -0.361 0.000 2.514 44 C HN 0.471 nan 8.230 nan 0.000 0.606 45 R N 0.797 121.273 120.500 -0.040 0.000 2.393 45 R HA 0.068 5.393 4.340 1.641 0.000 0.244 45 R C -0.002 176.286 176.300 -0.020 0.000 0.920 45 R CA -0.157 55.927 56.100 -0.027 0.000 1.076 45 R CB 0.121 30.422 30.300 0.003 0.000 1.119 45 R HN 0.693 nan 8.270 nan 0.000 0.524 46 E N 2.212 122.399 120.200 -0.022 0.000 2.415 46 E HA -0.047 5.288 4.350 1.641 0.000 0.260 46 E C 0.042 176.645 176.600 0.004 0.000 1.016 46 E CA 0.624 57.027 56.400 0.005 0.000 0.924 46 E CB 0.360 30.075 29.700 0.024 0.000 0.961 46 E HN 0.006 nan 8.360 nan 0.000 0.459 47 E N 1.764 121.973 120.200 0.015 0.000 2.359 47 E HA 0.123 5.458 4.350 1.641 0.000 0.255 47 E C 0.371 176.994 176.600 0.038 0.000 1.191 47 E CA -0.794 55.617 56.400 0.019 0.000 0.952 47 E CB 0.509 30.219 29.700 0.015 0.000 1.152 47 E HN 0.536 nan 8.360 nan 0.000 0.496 48 M N 0.497 120.123 119.600 0.043 0.000 2.286 48 M HA -0.012 5.453 4.480 1.641 0.000 0.365 48 M C 0.815 177.148 176.300 0.056 0.000 1.443 48 M CA 1.855 57.191 55.300 0.060 0.000 0.951 48 M CB -0.343 32.292 32.600 0.058 0.000 1.961 48 M HN 0.761 nan 8.290 nan 0.000 0.468 49 G N 3.338 112.181 108.800 0.070 0.000 2.241 49 G HA2 -0.227 4.718 3.960 1.641 0.000 0.244 49 G HA3 -0.227 4.718 3.960 1.641 0.000 0.244 49 G C -0.131 174.800 174.900 0.051 0.000 0.998 49 G CA 0.306 45.440 45.100 0.056 0.000 0.621 49 G HN 0.719 nan 8.290 nan 0.000 0.519 50 E N -0.099 120.134 120.200 0.055 0.000 2.343 50 E HA 0.565 5.900 4.350 1.641 0.000 0.269 50 E C -0.471 176.177 176.600 0.079 0.000 1.047 50 E CA -0.189 56.243 56.400 0.053 0.000 0.874 50 E CB 2.578 32.304 29.700 0.044 0.000 1.033 50 E HN 0.300 nan 8.360 nan 0.000 0.409 51 V N 3.834 123.796 119.914 0.081 0.000 2.914 51 V HA 0.502 5.607 4.120 1.641 0.000 0.314 51 V C -1.198 174.980 176.094 0.140 0.000 1.084 51 V CA -0.631 61.739 62.300 0.117 0.000 0.963 51 V CB 1.666 33.541 31.823 0.087 0.000 1.025 51 V HN 0.505 nan 8.190 nan 0.000 0.432 52 I N 6.044 126.742 120.570 0.214 0.000 2.433 52 I HA 0.510 5.665 4.170 1.641 0.000 0.292 52 I C -0.286 176.046 176.117 0.358 0.000 1.001 52 I CA -0.685 60.782 61.300 0.278 0.000 1.119 52 I CB 1.837 40.036 38.000 0.332 0.000 1.289 52 I HN 0.641 nan 8.210 nan 0.000 0.438 53 K N 4.075 124.611 120.400 0.226 0.000 2.118 53 K HA 0.647 5.952 4.320 1.641 0.000 0.254 53 K C -0.198 176.357 176.600 -0.076 0.000 0.961 53 K CA -0.623 55.693 56.287 0.050 0.000 0.876 53 K CB 1.880 34.369 32.500 -0.018 0.000 1.077 53 K HN 0.639 nan 8.250 nan 0.000 0.440 54 S N 1.483 116.808 115.700 -0.625 0.000 2.655 54 S HA 0.209 5.664 4.470 1.641 0.000 0.265 54 S C 0.100 174.499 174.600 -0.336 0.000 1.240 54 S CA -0.756 56.948 58.200 -0.826 0.000 0.986 54 S CB 0.961 63.198 63.200 -1.605 0.000 0.985 54 S HN 0.618 nan 8.310 nan 0.000 0.562 55 S N 1.319 116.897 115.700 -0.204 0.000 2.580 55 S HA 0.319 5.774 4.470 1.641 0.000 0.266 55 S C 0.672 175.146 174.600 -0.210 0.000 1.354 55 S CA -0.160 57.970 58.200 -0.117 0.000 1.008 55 S CB 0.005 63.211 63.200 0.010 0.000 0.898 55 S HN 0.981 nan 8.310 nan 0.000 0.555 56 T N 0.442 114.907 114.554 -0.149 0.000 2.899 56 T HA 0.594 5.928 4.350 1.641 0.000 0.295 56 T C -0.382 174.249 174.700 -0.115 0.000 1.033 56 T CA -0.595 61.392 62.100 -0.188 0.000 1.084 56 T CB -0.033 68.732 68.868 -0.172 0.000 0.979 56 T HN 0.505 nan 8.240 nan 0.000 0.532 57 F N -0.900 118.916 119.950 -0.223 0.000 2.643 57 F HA 0.857 6.395 4.527 1.685 0.000 0.314 57 F C -0.401 175.430 175.800 0.051 0.000 1.096 57 F CA -1.011 56.910 58.000 -0.131 0.000 0.953 57 F CB 1.364 40.194 39.000 -0.282 0.000 1.345 57 F HN 0.939 nan 8.300 nan 0.000 0.468 58 S N -0.646 115.165 115.700 0.186 0.000 2.752 58 S HA 0.417 5.872 4.470 1.641 0.000 0.284 58 S C 0.195 174.647 174.600 -0.247 0.000 1.189 58 S CA -0.097 58.068 58.200 -0.058 0.000 0.835 58 S CB 0.766 63.909 63.200 -0.095 0.000 1.192 58 S HN 1.326 nan 8.310 nan 0.000 0.506 59 S N -0.480 114.811 115.700 -0.680 0.000 2.481 59 S HA 0.498 5.953 4.470 1.641 0.000 0.231 59 S C 1.050 175.572 174.600 -0.130 0.000 0.996 59 S CA 0.471 58.354 58.200 -0.527 0.000 0.942 59 S CB -0.898 61.952 63.200 -0.583 0.000 0.768 59 S HN 1.930 nan 8.310 nan 0.000 0.520 64 K N 1.548 121.905 120.400 -0.073 0.000 2.418 64 K HA 0.234 5.539 4.320 1.641 0.000 0.195 64 K C 0.687 177.212 176.600 -0.126 0.000 1.035 64 K CA 0.267 56.504 56.287 -0.084 0.000 1.003 64 K CB 0.469 32.929 32.500 -0.067 0.000 0.793 64 K HN 0.297 nan 8.250 nan 0.000 0.494 65 L N 1.680 122.816 121.223 -0.145 0.000 2.357 65 L HA 0.285 5.609 4.340 1.641 0.000 0.273 65 L C 0.014 176.705 176.870 -0.299 0.000 1.080 65 L CA -0.669 54.014 54.840 -0.261 0.000 0.803 65 L CB 0.826 42.740 42.059 -0.241 0.000 1.174 65 L HN -0.118 nan 8.230 nan 0.000 0.443 66 K N 2.239 122.359 120.400 -0.466 0.000 2.397 66 K HA 0.452 5.757 4.320 1.641 0.000 0.253 66 K C -1.382 174.831 176.600 -0.645 0.000 0.932 66 K CA -0.413 55.632 56.287 -0.403 0.000 0.795 66 K CB 2.286 34.616 32.500 -0.283 0.000 1.159 66 K HN 0.381 nan 8.250 nan 0.000 0.424 67 W N 1.532 122.454 121.300 -0.631 0.000 2.820 67 W HA 0.602 6.244 4.660 1.636 0.000 0.350 67 W C 0.203 176.209 176.519 -0.855 0.000 1.116 67 W CA -0.416 56.466 57.345 -0.772 0.000 1.146 67 W CB 1.240 30.056 29.460 -1.074 0.000 1.433 67 W HN 0.677 nan 8.180 nan 0.000 0.561 68 C N -0.206 118.930 119.300 -0.273 0.000 3.291 68 C HA 0.846 6.291 4.460 1.641 0.000 0.316 68 C C -0.970 174.011 174.990 -0.015 0.000 1.391 68 C CA -1.256 57.655 59.018 -0.179 0.000 1.394 68 C CB 0.398 28.008 27.740 -0.217 0.000 1.744 68 C HN 0.666 nan 8.230 nan 0.000 0.461 69 L N 1.273 122.420 121.223 -0.127 0.000 2.344 69 L HA 0.732 6.056 4.340 1.641 0.000 0.272 69 L C 0.238 176.996 176.870 -0.188 0.000 1.035 69 L CA -0.540 54.208 54.840 -0.153 0.000 0.807 69 L CB 1.122 43.062 42.059 -0.198 0.000 1.237 69 L HN 0.765 nan 8.230 nan 0.000 0.442 70 R N 1.023 121.557 120.500 0.057 0.000 2.574 70 R HA 0.656 5.981 4.340 1.641 0.000 0.288 70 R C -1.560 174.947 176.300 0.344 0.000 1.004 70 R CA -0.608 55.611 56.100 0.199 0.000 0.895 70 R CB 2.848 33.232 30.300 0.139 0.000 1.191 70 R HN 0.336 nan 8.270 nan 0.000 0.444 71 V N 2.762 122.928 119.914 0.420 0.000 2.735 71 V HA 0.437 5.542 4.120 1.641 0.000 0.310 71 V C -1.265 175.000 176.094 0.285 0.000 1.061 71 V CA -0.854 61.641 62.300 0.326 0.000 0.913 71 V CB 2.246 34.221 31.823 0.253 0.000 1.005 71 V HN 0.767 nan 8.190 nan 0.000 0.428 72 N N 7.347 126.212 118.700 0.275 0.000 2.546 72 N HA 0.432 6.156 4.740 1.641 0.000 0.238 72 N C -2.318 173.327 175.510 0.224 0.000 0.984 72 N CA -1.254 51.933 53.050 0.228 0.000 0.935 72 N CB 1.842 40.471 38.487 0.236 0.000 1.122 72 N HN 0.409 nan 8.380 nan 0.000 0.510 73 P HA -0.145 nan 4.420 nan 0.000 0.218 73 P C 0.176 177.576 177.300 0.165 0.000 1.148 73 P CA 1.232 64.460 63.100 0.213 0.000 0.822 73 P CB 0.331 32.069 31.700 0.063 0.000 0.784 74 K N -0.709 119.765 120.400 0.124 0.000 2.593 74 K HA 0.386 5.691 4.320 1.641 0.000 0.208 74 K C 0.380 177.063 176.600 0.139 0.000 1.051 74 K CA -0.033 56.318 56.287 0.107 0.000 1.111 74 K CB 0.246 32.781 32.500 0.058 0.000 0.849 74 K HN 0.103 nan 8.250 nan 0.000 0.479 75 G N 0.974 109.886 108.800 0.186 0.000 2.787 75 G HA2 -0.258 4.687 3.960 1.641 0.000 0.685 75 G HA3 -0.258 4.687 3.960 1.641 0.000 0.685 75 G C 0.062 175.070 174.900 0.181 0.000 1.437 75 G CA -0.560 44.667 45.100 0.211 0.000 0.872 75 G HN 0.179 nan 8.290 nan 0.000 0.566 76 L N 0.658 122.001 121.223 0.199 0.000 2.131 76 L HA 0.314 5.639 4.340 1.641 0.000 0.206 76 L C 1.226 178.161 176.870 0.109 0.000 1.087 76 L CA 2.947 57.883 54.840 0.161 0.000 0.767 76 L CB -0.409 41.767 42.059 0.195 0.000 0.917 76 L HN 1.111 nan 8.230 nan 0.000 0.441 77 D N -4.156 116.313 120.400 0.114 0.000 2.759 77 D HA 0.099 5.723 4.640 1.641 0.000 0.321 77 D C 0.650 177.005 176.300 0.092 0.000 1.267 77 D CA -0.339 53.713 54.000 0.086 0.000 0.933 77 D CB 0.301 41.144 40.800 0.072 0.000 1.431 77 D HN -0.187 nan 8.370 nan 0.000 0.504 78 E N -0.528 119.716 120.200 0.074 0.000 2.085 78 E HA -0.172 5.163 4.350 1.641 0.000 0.194 78 E C 2.033 178.687 176.600 0.090 0.000 0.994 78 E CA 2.811 59.255 56.400 0.073 0.000 0.801 78 E CB -0.560 29.174 29.700 0.056 0.000 0.743 78 E HN 0.555 nan 8.360 nan 0.000 0.453 79 E N -0.352 119.901 120.200 0.088 0.000 2.204 79 E HA -0.100 5.235 4.350 1.641 0.000 0.195 79 E C 1.754 178.433 176.600 0.131 0.000 0.990 79 E CA 1.464 57.920 56.400 0.094 0.000 0.821 79 E CB -0.725 29.019 29.700 0.073 0.000 0.750 79 E HN 0.394 nan 8.360 nan 0.000 0.477 80 S N -0.362 115.429 115.700 0.153 0.000 2.663 80 S HA 0.149 5.603 4.470 1.641 0.000 0.243 80 S C 1.490 176.261 174.600 0.284 0.000 1.009 80 S CA 0.251 58.586 58.200 0.224 0.000 0.988 80 S CB 0.269 63.569 63.200 0.167 0.000 0.896 80 S HN 0.628 nan 8.310 nan 0.000 0.502 81 K N 1.012 121.536 120.400 0.206 0.000 2.362 81 K HA -0.007 5.297 4.320 1.641 0.000 0.200 81 K C 0.247 176.931 176.600 0.141 0.000 1.046 81 K CA 1.264 57.644 56.287 0.155 0.000 0.952 81 K CB -0.238 32.324 32.500 0.103 0.000 0.753 81 K HN 0.126 nan 8.250 nan 0.000 0.466 82 D N -0.327 120.175 120.400 0.170 0.000 2.340 82 D HA 0.062 5.687 4.640 1.641 0.000 0.220 82 D C -0.510 175.684 176.300 -0.178 0.000 1.039 82 D CA 0.455 54.443 54.000 -0.020 0.000 0.866 82 D CB 0.089 40.820 40.800 -0.114 0.000 0.913 82 D HN 0.221 nan 8.370 nan 0.000 0.523 83 Y N -0.409 119.956 120.300 0.108 0.000 2.570 83 Y HA 0.383 5.915 4.550 1.636 0.000 0.345 83 Y C -0.084 175.918 175.900 0.170 0.000 1.014 83 Y CA -1.254 56.927 58.100 0.134 0.000 1.063 83 Y CB 1.839 40.380 38.460 0.135 0.000 1.272 83 Y HN -0.279 nan 8.280 nan 0.000 0.477 84 L N 1.562 123.016 121.223 0.385 0.000 2.331 84 L HA 0.469 5.793 4.340 1.641 0.000 0.278 84 L C -0.559 176.534 176.870 0.371 0.000 1.106 84 L CA 0.191 55.245 54.840 0.357 0.000 0.824 84 L CB 0.520 42.795 42.059 0.359 0.000 1.142 84 L HN 0.608 nan 8.230 nan 0.000 0.443 85 S N 5.687 121.561 115.700 0.290 0.000 2.489 85 S HA 0.689 6.144 4.470 1.641 0.000 0.291 85 S C -0.891 173.741 174.600 0.055 0.000 1.151 85 S CA -0.519 57.798 58.200 0.195 0.000 1.082 85 S CB 1.654 65.043 63.200 0.315 0.000 1.019 85 S HN 0.508 nan 8.310 nan 0.000 0.492 86 L N 3.602 124.653 121.223 -0.287 0.000 2.438 86 L HA 0.658 5.983 4.340 1.641 0.000 0.270 86 L C -2.101 174.401 176.870 -0.613 0.000 0.972 86 L CA -0.371 54.245 54.840 -0.373 0.000 0.831 86 L CB 1.002 42.699 42.059 -0.604 0.000 1.273 86 L HN 0.688 nan 8.230 nan 0.000 0.405 87 Y N 4.175 124.393 120.300 -0.136 0.000 2.545 87 Y HA 0.650 6.181 4.550 1.636 0.000 0.348 87 Y C -0.880 174.983 175.900 -0.063 0.000 1.002 87 Y CA -0.949 57.129 58.100 -0.036 0.000 1.039 87 Y CB 2.101 40.553 38.460 -0.013 0.000 1.271 87 Y HN 0.541 nan 8.280 nan 0.000 0.467 88 L N 3.848 125.218 121.223 0.244 0.000 2.282 88 L HA 0.624 5.949 4.340 1.641 0.000 0.288 88 L C -1.491 175.580 176.870 0.335 0.000 1.033 88 L CA -0.632 54.351 54.840 0.238 0.000 0.807 88 L CB 0.875 43.009 42.059 0.125 0.000 1.209 88 L HN 0.602 nan 8.230 nan 0.000 0.423 89 L N 5.737 127.104 121.223 0.240 0.000 2.322 89 L HA 0.518 5.843 4.340 1.641 0.000 0.281 89 L C -1.154 175.762 176.870 0.077 0.000 1.014 89 L CA -0.514 54.422 54.840 0.161 0.000 0.815 89 L CB 1.595 43.663 42.059 0.015 0.000 1.247 89 L HN 0.661 nan 8.230 nan 0.000 0.421 90 L N 6.208 127.419 121.223 -0.020 0.000 2.295 90 L HA 0.295 5.619 4.340 1.641 0.000 0.288 90 L C 0.446 177.098 176.870 -0.364 0.000 1.079 90 L CA 0.466 54.996 54.840 -0.516 0.000 0.830 90 L CB 1.016 42.741 42.059 -0.556 0.000 1.200 90 L HN 0.657 nan 8.230 nan 0.000 0.438 91 V N 2.829 122.494 119.914 -0.415 0.000 2.379 91 V HA 0.104 5.209 4.120 1.641 0.000 0.243 91 V C 0.945 176.880 176.094 -0.264 0.000 1.035 91 V CA 1.202 63.334 62.300 -0.280 0.000 1.035 91 V CB 0.045 31.716 31.823 -0.254 0.000 0.673 91 V HN 0.810 nan 8.190 nan 0.000 0.457 92 S N -1.521 113.979 115.700 -0.334 0.000 2.619 92 S HA 0.551 6.006 4.470 1.641 0.000 0.280 92 S C -1.382 173.034 174.600 -0.307 0.000 1.150 92 S CA -0.563 57.480 58.200 -0.261 0.000 0.978 92 S CB 1.397 64.473 63.200 -0.207 0.000 1.041 92 S HN 0.342 nan 8.310 nan 0.000 0.485 93 C N 7.833 126.996 119.300 -0.228 0.000 2.727 93 C HA 0.705 6.150 4.460 1.641 0.000 0.369 93 C C -2.506 172.409 174.990 -0.125 0.000 1.067 93 C CA -1.159 57.736 59.018 -0.205 0.000 1.273 93 C CB 0.605 28.208 27.740 -0.228 0.000 1.778 93 C HN 0.878 nan 8.230 nan 0.000 0.467 97 E N 0.716 120.944 120.200 0.046 0.000 2.407 97 E HA 0.642 5.977 4.350 1.641 0.000 0.279 97 E C -1.269 175.399 176.600 0.113 0.000 1.012 97 E CA -0.996 55.459 56.400 0.091 0.000 0.800 97 E CB 1.998 31.759 29.700 0.103 0.000 1.276 97 E HN 0.169 nan 8.360 nan 0.000 0.452 98 V N -1.251 118.775 119.914 0.187 0.000 3.007 98 V HA 0.711 5.816 4.120 1.641 0.000 0.311 98 V C -0.786 175.513 176.094 0.342 0.000 1.120 98 V CA -1.180 61.255 62.300 0.225 0.000 0.980 98 V CB 1.886 33.841 31.823 0.220 0.000 1.033 98 V HN 0.735 nan 8.190 nan 0.000 0.429 99 R N 1.716 122.387 120.500 0.284 0.000 2.460 99 R HA 0.887 6.211 4.340 1.641 0.000 0.303 99 R C -0.535 175.961 176.300 0.325 0.000 0.968 99 R CA -0.308 55.973 56.100 0.301 0.000 0.889 99 R CB 1.999 32.392 30.300 0.156 0.000 1.123 99 R HN 1.190 nan 8.270 nan 0.000 0.455 100 A N 2.946 126.025 122.820 0.433 0.000 2.488 100 A HA 0.424 5.729 4.320 1.641 0.000 0.298 100 A C -0.995 176.806 177.584 0.363 0.000 1.044 100 A CA -0.902 51.326 52.037 0.319 0.000 0.693 100 A CB 1.484 20.588 19.000 0.173 0.000 1.272 100 A HN 0.607 nan 8.150 nan 0.000 0.402 101 K N 0.669 121.161 120.400 0.153 0.000 2.098 101 K HA 0.720 6.025 4.320 1.641 0.000 0.261 101 K C -0.963 175.661 176.600 0.040 0.000 0.987 101 K CA -0.128 56.180 56.287 0.035 0.000 0.916 101 K CB 1.069 33.533 32.500 -0.059 0.000 1.039 101 K HN 0.648 nan 8.250 nan 0.000 0.455 102 F N -1.059 118.820 119.950 -0.119 0.000 2.645 102 F HA 0.597 6.108 4.527 1.641 0.000 0.310 102 F C -1.117 174.507 175.800 -0.293 0.000 1.102 102 F CA -1.218 56.625 58.000 -0.262 0.000 0.952 102 F CB 1.504 40.321 39.000 -0.305 0.000 1.326 102 F HN 0.258 nan 8.300 nan 0.000 0.456 103 K N 2.016 122.321 120.400 -0.158 0.000 2.513 103 K HA 0.621 5.926 4.320 1.641 0.000 0.251 103 K C -2.452 174.146 176.600 -0.002 0.000 0.939 103 K CA -0.506 55.710 56.287 -0.118 0.000 0.793 103 K CB 1.656 34.129 32.500 -0.044 0.000 1.241 103 K HN 0.602 nan 8.250 nan 0.000 0.431 104 F N 1.251 121.386 119.950 0.309 0.000 2.508 104 F HA 0.536 6.074 4.527 1.685 0.000 0.325 104 F C 0.320 176.330 175.800 0.350 0.000 1.090 104 F CA -0.656 57.477 58.000 0.222 0.000 0.945 104 F CB 2.112 41.121 39.000 0.014 0.000 1.156 104 F HN 0.609 nan 8.300 nan 0.000 0.463 105 S N 1.348 117.379 115.700 0.552 0.000 2.638 105 S HA 0.841 6.296 4.470 1.641 0.000 0.274 105 S C -1.190 173.671 174.600 0.435 0.000 1.157 105 S CA -0.909 57.585 58.200 0.490 0.000 0.826 105 S CB 1.745 65.145 63.200 0.334 0.000 1.139 105 S HN 0.430 nan 8.310 nan 0.000 0.474 106 I N 1.306 122.061 120.570 0.308 0.000 2.377 106 I HA 0.375 5.530 4.170 1.641 0.000 0.293 106 I C -0.731 175.455 176.117 0.115 0.000 0.987 106 I CA -0.907 60.515 61.300 0.202 0.000 1.185 106 I CB 1.456 39.551 38.000 0.158 0.000 1.341 106 I HN 0.470 nan 8.210 nan 0.000 0.455 107 L N 5.983 127.244 121.223 0.065 0.000 2.292 107 L HA 0.299 5.624 4.340 1.641 0.000 0.284 107 L C 0.172 177.034 176.870 -0.012 0.000 1.065 107 L CA -0.704 54.137 54.840 0.001 0.000 0.806 107 L CB 0.721 42.752 42.059 -0.046 0.000 1.175 107 L HN 0.685 nan 8.230 nan 0.000 0.431 108 N N 2.524 121.214 118.700 -0.016 0.000 2.366 108 N HA 0.175 5.900 4.740 1.641 0.000 0.277 108 N C 0.823 176.313 175.510 -0.034 0.000 1.275 108 N CA -0.025 53.013 53.050 -0.021 0.000 0.964 108 N CB 0.459 38.941 38.487 -0.010 0.000 1.167 108 N HN 0.565 nan 8.380 nan 0.000 0.568 109 A N -0.547 122.254 122.820 -0.032 0.000 2.019 109 A HA -0.142 5.163 4.320 1.641 0.000 0.219 109 A C 1.705 179.269 177.584 -0.034 0.000 1.164 109 A CA 1.267 53.284 52.037 -0.033 0.000 0.644 109 A CB -0.687 18.295 19.000 -0.029 0.000 0.805 109 A HN 0.718 nan 8.150 nan 0.000 0.449 110 K N -1.435 118.945 120.400 -0.033 0.000 2.487 110 K HA 0.189 5.494 4.320 1.641 0.000 0.192 110 K C 1.060 177.630 176.600 -0.050 0.000 1.027 110 K CA 0.453 56.718 56.287 -0.036 0.000 1.054 110 K CB -0.139 32.343 32.500 -0.030 0.000 0.824 110 K HN 0.651 nan 8.250 nan 0.000 0.510 111 G N 1.809 110.573 108.800 -0.060 0.000 2.159 111 G HA2 -0.287 4.658 3.960 1.641 0.000 0.256 111 G HA3 -0.287 4.658 3.960 1.641 0.000 0.256 111 G C -0.393 174.443 174.900 -0.108 0.000 0.977 111 G CA 0.048 45.094 45.100 -0.090 0.000 0.652 111 G HN 0.412 nan 8.290 nan 0.000 0.531 112 E N 0.802 120.959 120.200 -0.071 0.000 2.331 112 E HA 0.408 5.743 4.350 1.641 0.000 0.272 112 E C 0.233 176.805 176.600 -0.046 0.000 1.036 112 E CA -0.386 55.977 56.400 -0.062 0.000 0.864 112 E CB 0.834 30.513 29.700 -0.035 0.000 1.035 112 E HN 0.537 nan 8.360 nan 0.000 0.408 113 E N 1.503 121.680 120.200 -0.039 0.000 2.360 113 E HA 0.102 5.437 4.350 1.641 0.000 0.269 113 E C -0.260 176.360 176.600 0.032 0.000 1.022 113 E CA 0.129 56.540 56.400 0.019 0.000 0.887 113 E CB 0.830 30.564 29.700 0.056 0.000 0.990 113 E HN 0.471 nan 8.360 nan 0.000 0.426 114 T N -0.424 114.164 114.554 0.057 0.000 2.883 114 T HA 0.292 5.627 4.350 1.641 0.000 0.301 114 T C -0.677 174.045 174.700 0.036 0.000 1.158 114 T CA -1.176 60.948 62.100 0.039 0.000 1.007 114 T CB 1.303 70.199 68.868 0.047 0.000 1.186 114 T HN 0.365 nan 8.240 nan 0.000 0.499 115 K N -0.466 119.917 120.400 -0.028 0.000 3.148 115 K HA -0.112 5.193 4.320 1.641 0.000 0.267 115 K C 0.351 176.895 176.600 -0.093 0.000 0.996 115 K CA 0.895 57.111 56.287 -0.119 0.000 0.737 115 K CB -2.668 29.727 32.500 -0.175 0.000 1.308 115 K HN 1.239 nan 8.250 nan 0.000 0.470 116 A N 0.734 123.547 122.820 -0.011 0.000 2.371 116 A HA 0.633 5.938 4.320 1.641 0.000 0.257 116 A C 0.442 178.005 177.584 -0.035 0.000 1.089 116 A CA -0.084 51.995 52.037 0.069 0.000 0.794 116 A CB 0.457 19.501 19.000 0.074 0.000 1.029 116 A HN 0.357 nan 8.150 nan 0.000 0.488 117 M N 1.407 121.007 119.600 -0.001 0.000 2.393 117 M HA 0.392 5.857 4.480 1.641 0.000 0.299 117 M C -0.604 175.574 176.300 -0.204 0.000 1.103 117 M CA -0.099 55.015 55.300 -0.311 0.000 0.910 117 M CB 2.319 34.392 32.600 -0.878 0.000 1.659 117 M HN 0.895 nan 8.290 nan 0.000 0.445 118 E N 1.741 121.854 120.200 -0.146 0.000 2.248 118 E HA 0.431 5.766 4.350 1.641 0.000 0.267 118 E C -0.762 175.820 176.600 -0.029 0.000 0.877 118 E CA -0.555 55.805 56.400 -0.065 0.000 0.759 118 E CB 1.851 31.499 29.700 -0.087 0.000 1.182 118 E HN 0.728 nan 8.360 nan 0.000 0.418 119 S N 3.275 118.795 115.700 -0.300 0.000 2.537 119 S HA -0.060 5.395 4.470 1.641 0.000 0.286 119 S C 0.914 175.422 174.600 -0.153 0.000 1.299 119 S CA -0.355 57.617 58.200 -0.379 0.000 1.067 119 S CB 1.555 64.151 63.200 -1.006 0.000 0.864 119 S HN 0.705 nan 8.310 nan 0.000 0.494 120 Q N 2.164 121.944 119.800 -0.033 0.000 2.297 120 Q HA -0.069 5.255 4.340 1.641 0.000 0.204 120 Q C 0.644 176.604 176.000 -0.067 0.000 0.962 120 Q CA 0.958 56.739 55.803 -0.037 0.000 0.879 120 Q CB 0.035 28.767 28.738 -0.009 0.000 0.947 120 Q HN 0.941 nan 8.270 nan 0.000 0.462 121 R N -2.363 118.090 120.500 -0.078 0.000 2.795 121 R HA 0.734 6.059 4.340 1.641 0.000 0.268 121 R C -1.112 175.106 176.300 -0.137 0.000 1.041 121 R CA -0.431 55.581 56.100 -0.148 0.000 0.927 121 R CB 0.589 30.738 30.300 -0.253 0.000 1.235 121 R HN -0.071 nan 8.270 nan 0.000 0.463 122 A N 0.783 123.519 122.820 -0.139 0.000 2.371 122 A HA 0.444 5.749 4.320 1.641 0.000 0.257 122 A C -1.172 176.285 177.584 -0.212 0.000 1.089 122 A CA -0.153 51.862 52.037 -0.036 0.000 0.794 122 A CB -0.020 18.988 19.000 0.013 0.000 1.029 122 A HN 0.538 nan 8.150 nan 0.000 0.488 123 Y N 0.060 120.317 120.300 -0.071 0.000 2.487 123 Y HA 0.490 6.028 4.550 1.645 0.000 0.337 123 Y C 0.810 176.654 175.900 -0.093 0.000 1.076 123 Y CA -0.556 57.318 58.100 -0.377 0.000 1.115 123 Y CB 1.484 39.300 38.460 -1.074 0.000 1.235 123 Y HN 0.732 nan 8.280 nan 0.000 0.468 124 R N 3.028 123.532 120.500 0.007 0.000 2.248 124 R HA 0.321 5.646 4.340 1.641 0.000 0.328 124 R C -1.787 174.738 176.300 0.374 0.000 1.067 124 R CA -0.081 56.158 56.100 0.232 0.000 0.924 124 R CB -0.044 30.353 30.300 0.161 0.000 1.013 124 R HN 0.562 nan 8.270 nan 0.000 0.454 125 F N 4.118 124.296 119.950 0.379 0.000 2.425 125 F HA 0.369 5.880 4.527 1.640 0.000 0.331 125 F C 0.463 176.343 175.800 0.134 0.000 1.085 125 F CA -0.663 57.527 58.000 0.317 0.000 1.028 125 F CB 1.830 41.009 39.000 0.297 0.000 1.177 125 F HN 0.247 nan 8.300 nan 0.000 0.487 126 V N -0.107 119.944 119.914 0.228 0.000 3.126 126 V HA 0.496 5.601 4.120 1.641 0.000 0.314 126 V C -0.538 175.565 176.094 0.016 0.000 1.138 126 V CA -1.283 61.069 62.300 0.087 0.000 1.034 126 V CB 1.576 33.426 31.823 0.045 0.000 1.075 126 V HN 0.803 nan 8.190 nan 0.000 0.442 127 Q N 0.823 120.592 119.800 -0.051 0.000 2.262 127 Q HA 0.378 5.703 4.340 1.641 0.000 0.298 127 Q C 1.133 177.082 176.000 -0.085 0.000 1.083 127 Q CA 1.529 57.269 55.803 -0.104 0.000 0.962 127 Q CB 0.003 28.677 28.738 -0.108 0.000 1.104 127 Q HN 2.101 nan 8.270 nan 0.000 0.376 128 G N 3.125 111.865 108.800 -0.101 0.000 2.175 128 G HA2 -0.277 4.668 3.960 1.641 0.000 0.244 128 G HA3 -0.277 4.668 3.960 1.641 0.000 0.244 128 G C -0.198 174.645 174.900 -0.096 0.000 0.982 128 G CA 0.267 45.309 45.100 -0.096 0.000 0.641 128 G HN 0.605 nan 8.290 nan 0.000 0.527 129 K N 1.504 121.868 120.400 -0.061 0.000 2.183 129 K HA 0.573 5.878 4.320 1.641 0.000 0.274 129 K C -0.172 176.400 176.600 -0.047 0.000 1.009 129 K CA -0.483 55.730 56.287 -0.122 0.000 0.888 129 K CB 0.984 33.416 32.500 -0.115 0.000 1.078 129 K HN 0.322 nan 8.250 nan 0.000 0.459 130 D N 1.854 122.109 120.400 -0.242 0.000 2.299 130 D HA 0.470 6.095 4.640 1.641 0.000 0.243 130 D C -1.041 174.994 176.300 -0.442 0.000 0.982 130 D CA -0.444 53.487 54.000 -0.114 0.000 0.924 130 D CB 0.503 41.261 40.800 -0.070 0.000 1.238 130 D HN 0.465 nan 8.370 nan 0.000 0.484 131 W N -0.075 121.205 121.300 -0.034 0.000 3.032 131 W HA 0.671 6.312 4.660 1.635 0.000 0.335 131 W C 0.271 176.695 176.519 -0.159 0.000 1.154 131 W CA -0.540 56.696 57.345 -0.182 0.000 1.204 131 W CB 2.844 32.026 29.460 -0.465 0.000 1.416 131 W HN 0.812 nan 8.180 nan 0.000 0.521 132 G N 0.233 109.125 108.800 0.153 0.000 2.364 132 G HA2 0.488 5.432 3.960 1.641 0.000 0.286 132 G HA3 0.488 5.432 3.960 1.641 0.000 0.286 132 G C -2.357 172.245 174.900 -0.496 0.000 1.241 132 G CA -0.953 44.008 45.100 -0.232 0.000 0.887 132 G HN 0.150 nan 8.290 nan 0.000 0.484 133 F N 1.156 121.079 119.950 -0.045 0.000 2.403 133 F HA 0.569 6.073 4.527 1.629 0.000 0.355 133 F C 1.239 176.968 175.800 -0.120 0.000 1.119 133 F CA -0.778 57.243 58.000 0.036 0.000 1.007 133 F CB 2.344 41.509 39.000 0.275 0.000 1.194 133 F HN 0.497 nan 8.300 nan 0.000 0.443 134 K N 1.853 122.314 120.400 0.102 0.000 2.211 134 K HA -0.002 5.303 4.320 1.641 0.000 0.203 134 K C 0.189 176.841 176.600 0.087 0.000 1.050 134 K CA 1.249 57.608 56.287 0.120 0.000 0.945 134 K CB 0.218 32.821 32.500 0.172 0.000 0.732 134 K HN 0.483 nan 8.250 nan 0.000 0.451 135 K N 0.328 120.729 120.400 0.001 0.000 2.724 135 K HA 0.075 5.380 4.320 1.641 0.000 0.198 135 K C -0.221 176.384 176.600 0.009 0.000 1.099 135 K CA -0.367 55.727 56.287 -0.322 0.000 1.025 135 K CB 0.478 32.432 32.500 -0.911 0.000 1.509 135 K HN 0.005 nan 8.250 nan 0.000 0.564 136 F N 1.400 121.422 119.950 0.121 0.000 2.128 136 F HA 0.141 5.663 4.527 1.659 0.000 0.295 136 F C 0.363 176.267 175.800 0.173 0.000 1.100 136 F CA 0.536 58.625 58.000 0.149 0.000 1.260 136 F CB 0.403 39.524 39.000 0.202 0.000 1.009 136 F HN 0.205 nan 8.300 nan 0.000 0.476 137 I N -0.079 120.602 120.570 0.185 0.000 2.722 137 I HA 0.290 5.445 4.170 1.641 0.000 0.292 137 I C -0.600 175.650 176.117 0.222 0.000 1.267 137 I CA -0.833 60.504 61.300 0.062 0.000 1.036 137 I CB 1.688 39.641 38.000 -0.078 0.000 1.281 137 I HN -0.131 nan 8.210 nan 0.000 0.423 138 R N 5.240 125.756 120.500 0.026 0.000 2.484 138 R HA 0.219 5.544 4.340 1.641 0.000 0.293 138 R C 0.991 177.274 176.300 -0.027 0.000 1.023 138 R CA 0.188 56.129 56.100 -0.264 0.000 1.037 138 R CB 0.558 30.723 30.300 -0.226 0.000 0.951 138 R HN 0.633 nan 8.270 nan 0.000 0.418 139 R N 2.337 122.800 120.500 -0.062 0.000 2.091 139 R HA -0.139 5.185 4.340 1.641 0.000 0.238 139 R C 2.032 178.347 176.300 0.024 0.000 1.136 139 R CA 1.627 57.750 56.100 0.039 0.000 0.959 139 R CB -0.260 30.061 30.300 0.034 0.000 0.856 139 R HN 0.831 nan 8.270 nan 0.000 0.437 140 G N 0.151 108.942 108.800 -0.015 0.000 2.470 140 G HA2 -0.278 4.666 3.960 1.641 0.000 0.220 140 G HA3 -0.278 4.666 3.960 1.641 0.000 0.220 140 G C 1.129 176.054 174.900 0.043 0.000 1.121 140 G CA 0.325 45.425 45.100 -0.000 0.000 0.766 140 G HN 0.285 nan 8.290 nan 0.000 0.553 141 F N 0.494 120.403 119.950 -0.069 0.000 2.147 141 F HA 0.232 5.740 4.527 1.635 0.000 0.291 141 F C 2.198 177.977 175.800 -0.036 0.000 1.093 141 F CA 0.657 58.624 58.000 -0.056 0.000 1.263 141 F CB -0.393 38.564 39.000 -0.072 0.000 1.036 141 F HN 0.059 nan 8.300 nan 0.000 0.481 142 L N 0.774 121.935 121.223 -0.104 0.000 2.046 142 L HA -0.116 5.209 4.340 1.641 0.000 0.208 142 L C 1.796 178.566 176.870 -0.168 0.000 1.077 142 L CA 1.877 56.600 54.840 -0.194 0.000 0.747 142 L CB -0.872 41.198 42.059 0.019 0.000 0.896 142 L HN 0.270 nan 8.230 nan 0.000 0.432 143 L N -0.753 120.436 121.223 -0.057 0.000 2.599 143 L HA 0.019 5.344 4.340 1.641 0.000 0.230 143 L C 0.481 177.306 176.870 -0.075 0.000 1.141 143 L CA 0.019 54.848 54.840 -0.017 0.000 0.877 143 L CB -0.453 41.623 42.059 0.028 0.000 1.009 143 L HN 0.236 nan 8.230 nan 0.000 0.447 144 D N 0.868 121.184 120.400 -0.141 0.000 2.316 144 D HA 0.098 5.722 4.640 1.641 0.000 0.245 144 D C 1.191 177.401 176.300 -0.150 0.000 1.171 144 D CA 0.594 54.517 54.000 -0.128 0.000 0.856 144 D CB 1.638 42.368 40.800 -0.116 0.000 1.090 144 D HN 0.200 nan 8.370 nan 0.000 0.476 145 E N 3.199 123.341 120.200 -0.097 0.000 2.209 145 E HA -0.196 5.139 4.350 1.641 0.000 0.196 145 E C 1.861 178.407 176.600 -0.089 0.000 0.993 145 E CA 1.586 57.936 56.400 -0.083 0.000 0.819 145 E CB -0.488 29.180 29.700 -0.053 0.000 0.745 145 E HN 0.658 nan 8.360 nan 0.000 0.477 146 A N 0.873 123.641 122.820 -0.086 0.000 2.019 146 A HA -0.179 5.126 4.320 1.641 0.000 0.219 146 A C 2.074 179.604 177.584 -0.089 0.000 1.164 146 A CA 1.631 53.626 52.037 -0.070 0.000 0.644 146 A CB -0.498 18.473 19.000 -0.048 0.000 0.805 146 A HN 0.628 nan 8.150 nan 0.000 0.449 147 N N -1.037 117.564 118.700 -0.164 0.000 2.457 147 N HA 0.233 5.958 4.740 1.641 0.000 0.180 147 N C 1.075 176.485 175.510 -0.166 0.000 1.050 147 N CA 0.522 53.444 53.050 -0.213 0.000 0.906 147 N CB 0.002 38.149 38.487 -0.568 0.000 0.968 147 N HN 0.581 nan 8.380 nan 0.000 0.445 148 G N 0.916 109.630 108.800 -0.143 0.000 2.179 148 G HA2 -0.275 4.670 3.960 1.641 0.000 0.257 148 G HA3 -0.275 4.670 3.960 1.641 0.000 0.257 148 G C 0.536 175.378 174.900 -0.096 0.000 1.010 148 G CA 0.107 45.150 45.100 -0.095 0.000 0.736 148 G HN 0.312 nan 8.290 nan 0.000 0.513 149 L N -0.867 120.270 121.223 -0.142 0.000 2.592 149 L HA 0.344 5.669 4.340 1.641 0.000 0.227 149 L C 1.255 178.059 176.870 -0.110 0.000 1.127 149 L CA 0.323 55.092 54.840 -0.119 0.000 0.884 149 L CB 0.165 42.137 42.059 -0.144 0.000 1.065 149 L HN 0.251 nan 8.230 nan 0.000 0.457 150 L N 1.880 123.047 121.223 -0.093 0.000 2.784 150 L HA 0.309 5.634 4.340 1.641 0.000 0.241 150 L C -2.222 174.631 176.870 -0.028 0.000 1.352 150 L CA -1.443 53.362 54.840 -0.058 0.000 0.911 150 L CB 0.446 42.494 42.059 -0.017 0.000 1.227 150 L HN -0.098 nan 8.230 nan 0.000 0.501 151 P HA 0.056 nan 4.420 nan 0.000 0.271 151 P C -0.205 177.092 177.300 -0.005 0.000 1.216 151 P CA 0.319 63.406 63.100 -0.020 0.000 0.771 151 P CB 0.832 32.517 31.700 -0.026 0.000 0.864 152 D N 0.955 121.359 120.400 0.006 0.000 2.911 152 D HA -0.210 5.414 4.640 1.641 0.000 0.227 152 D C 0.290 176.614 176.300 0.041 0.000 1.164 152 D CA 1.628 55.639 54.000 0.019 0.000 0.782 152 D CB -1.442 39.364 40.800 0.009 0.000 1.094 152 D HN 0.623 nan 8.370 nan 0.000 0.425 153 D N -0.485 119.947 120.400 0.053 0.000 2.870 153 D HA -0.205 5.419 4.640 1.641 0.000 0.228 153 D C -0.645 175.716 176.300 0.101 0.000 1.147 153 D CA 1.200 55.261 54.000 0.101 0.000 0.757 153 D CB -0.676 40.219 40.800 0.159 0.000 1.091 153 D HN 0.489 nan 8.370 nan 0.000 0.429 154 K N 0.127 120.549 120.400 0.038 0.000 2.244 154 K HA 0.518 5.823 4.320 1.641 0.000 0.260 154 K C -0.422 176.131 176.600 -0.079 0.000 0.951 154 K CA -1.167 55.120 56.287 0.000 0.000 0.826 154 K CB 2.010 34.501 32.500 -0.015 0.000 1.108 154 K HN 0.049 nan 8.250 nan 0.000 0.433 155 L N 2.282 123.403 121.223 -0.170 0.000 2.264 155 L HA 0.325 5.650 4.340 1.641 0.000 0.289 155 L C -0.884 175.835 176.870 -0.251 0.000 1.044 155 L CA 0.412 55.054 54.840 -0.330 0.000 0.807 155 L CB 1.429 43.036 42.059 -0.753 0.000 1.192 155 L HN 0.521 nan 8.230 nan 0.000 0.425 156 T N 6.768 121.227 114.554 -0.158 0.000 2.772 156 T HA 0.549 5.884 4.350 1.641 0.000 0.288 156 T C -0.189 174.499 174.700 -0.019 0.000 0.994 156 T CA -0.280 61.767 62.100 -0.088 0.000 0.951 156 T CB 0.471 69.309 68.868 -0.050 0.000 0.933 156 T HN 0.428 nan 8.240 nan 0.000 0.447 157 L N 3.169 124.402 121.223 0.015 0.000 2.331 157 L HA 0.712 6.037 4.340 1.641 0.000 0.275 157 L C -0.807 176.208 176.870 0.241 0.000 1.022 157 L CA -1.075 53.839 54.840 0.124 0.000 0.812 157 L CB 1.394 43.497 42.059 0.074 0.000 1.257 157 L HN 0.526 nan 8.230 nan 0.000 0.435 158 F N 2.414 122.416 119.950 0.087 0.000 2.539 158 F HA 0.510 5.997 4.527 1.600 0.000 0.318 158 F C -0.684 175.209 175.800 0.155 0.000 1.135 158 F CA -1.012 57.027 58.000 0.066 0.000 0.915 158 F CB 1.409 40.435 39.000 0.043 0.000 1.176 158 F HN 0.445 nan 8.300 nan 0.000 0.440 159 C N 6.383 125.419 119.300 -0.440 0.000 2.379 159 C HA 0.688 6.133 4.460 1.641 0.000 0.323 159 C C -0.859 173.793 174.990 -0.564 0.000 1.262 159 C CA -0.191 58.723 59.018 -0.173 0.000 1.581 159 C CB 0.486 28.258 27.740 0.053 0.000 2.221 159 C HN 0.933 nan 8.230 nan 0.000 0.497 160 E N 3.612 123.596 120.200 -0.360 0.000 2.199 160 E HA 0.648 5.983 4.350 1.641 0.000 0.269 160 E C -1.192 175.193 176.600 -0.357 0.000 0.899 160 E CA -0.568 55.595 56.400 -0.395 0.000 0.772 160 E CB 2.180 31.737 29.700 -0.239 0.000 1.155 160 E HN 0.551 nan 8.360 nan 0.000 0.408 161 V N 1.879 121.419 119.914 -0.624 0.000 2.656 161 V HA 0.381 5.486 4.120 1.641 0.000 0.307 161 V C -0.585 175.149 176.094 -0.600 0.000 1.051 161 V CA -0.781 61.084 62.300 -0.726 0.000 0.893 161 V CB 2.092 33.102 31.823 -1.357 0.000 0.999 161 V HN 0.620 nan 8.190 nan 0.000 0.426 162 S N 3.048 118.577 115.700 -0.284 0.000 2.640 162 S HA 0.536 5.991 4.470 1.641 0.000 0.320 162 S C -0.413 174.183 174.600 -0.006 0.000 1.097 162 S CA -0.469 57.667 58.200 -0.106 0.000 1.092 162 S CB 1.560 64.727 63.200 -0.055 0.000 0.988 162 S HN 0.455 nan 8.310 nan 0.000 0.470 163 V N 4.083 124.058 119.914 0.102 0.000 2.432 163 V HA 0.274 5.379 4.120 1.641 0.000 0.275 163 V C 0.096 176.275 176.094 0.142 0.000 1.043 163 V CA -0.590 61.816 62.300 0.177 0.000 0.925 163 V CB 1.489 33.496 31.823 0.306 0.000 0.985 163 V HN 0.670 nan 8.190 nan 0.000 0.466 164 V N 6.396 126.390 119.914 0.133 0.000 2.455 164 V HA 0.294 5.399 4.120 1.641 0.000 0.273 164 V C 0.240 176.394 176.094 0.100 0.000 1.045 164 V CA -0.188 62.171 62.300 0.098 0.000 0.976 164 V CB 0.698 32.570 31.823 0.082 0.000 0.993 164 V HN 0.934 nan 8.190 nan 0.000 0.475 165 Q N 0.000 119.848 119.800 0.080 0.000 2.315 165 Q HA 0.000 5.325 4.340 1.641 0.000 0.214 165 Q CA 0.000 55.844 55.803 0.069 0.000 1.022 165 Q CB 0.000 28.778 28.738 0.067 0.000 1.108 165 Q HN 0.000 nan 8.270 nan 0.000 0.481