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 2rld_1_D DATA FIRST_RESID 7 DATA SEQUENCE DNVVKDKSLE FAVRIVNLYK FLVNEQKEFV XSKQILRSGT SIGANIREAE DATA SEQUENCE QAQSRADFIN KLNIALKEAN ETEYWLELLI RTEYITREQY ESINNDSTEI DATA SEQUENCE NKLLISII 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.333 176.300 0.055 0.000 2.045 7 D CA 0.000 54.044 54.000 0.074 0.000 0.868 7 D CB 0.000 40.849 40.800 0.082 0.000 0.688 8 N N 0.549 119.272 118.700 0.039 0.000 2.104 8 N HA -0.013 4.726 4.740 -0.000 0.000 0.190 8 N C 2.364 177.891 175.510 0.027 0.000 1.024 8 N CA 3.284 56.352 53.050 0.030 0.000 0.853 8 N CB -0.843 37.657 38.487 0.022 0.000 1.008 8 N HN 1.118 nan 8.380 nan 0.000 0.424 9 V N -0.278 119.651 119.914 0.024 0.000 2.295 9 V HA -0.119 4.001 4.120 -0.000 0.000 0.246 9 V C 2.338 178.442 176.094 0.017 0.000 1.049 9 V CA 2.297 64.608 62.300 0.018 0.000 1.024 9 V CB -0.412 31.419 31.823 0.014 0.000 0.648 9 V HN 0.495 nan 8.190 nan 0.000 0.447 10 V N 0.593 120.517 119.914 0.017 0.000 2.667 10 V HA -0.108 4.012 4.120 -0.000 0.000 0.252 10 V C 2.834 178.938 176.094 0.017 0.000 1.065 10 V CA 2.653 64.957 62.300 0.008 0.000 1.083 10 V CB -0.562 31.260 31.823 -0.001 0.000 0.692 10 V HN 0.786 nan 8.190 nan 0.000 0.468 11 K N -0.391 120.026 120.400 0.028 0.000 1.991 11 K HA -0.274 4.046 4.320 -0.000 0.000 0.212 11 K C 1.854 178.474 176.600 0.034 0.000 1.049 11 K CA 2.210 58.517 56.287 0.033 0.000 0.932 11 K CB -1.236 31.286 32.500 0.036 0.000 0.717 11 K HN 0.627 nan 8.250 nan 0.000 0.441 12 D N 0.052 120.471 120.400 0.031 0.000 2.097 12 D HA -0.075 4.564 4.640 -0.000 0.000 0.195 12 D C 2.007 178.333 176.300 0.043 0.000 0.989 12 D CA 1.353 55.373 54.000 0.033 0.000 0.827 12 D CB -0.116 40.700 40.800 0.027 0.000 0.966 12 D HN 0.541 nan 8.370 nan 0.000 0.456 13 K N 0.530 120.953 120.400 0.038 0.000 2.097 13 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 13 K C 2.241 178.892 176.600 0.085 0.000 1.049 13 K CA 1.377 57.694 56.287 0.049 0.000 0.933 13 K CB -0.071 32.440 32.500 0.018 0.000 0.717 13 K HN 0.136 nan 8.250 nan 0.000 0.442 14 S N 1.103 116.843 115.700 0.066 0.000 2.406 14 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 14 S C 1.979 176.663 174.600 0.141 0.000 1.020 14 S CA 0.639 58.902 58.200 0.105 0.000 0.965 14 S CB -0.283 62.950 63.200 0.054 0.000 0.798 14 S HN 0.173 nan 8.310 nan 0.000 0.488 15 L N 2.049 123.325 121.223 0.089 0.000 2.027 15 L HA 0.095 4.435 4.340 -0.000 0.000 0.206 15 L C 2.346 179.260 176.870 0.074 0.000 1.074 15 L CA 1.812 56.694 54.840 0.070 0.000 0.745 15 L CB -0.987 41.099 42.059 0.045 0.000 0.898 15 L HN 0.298 nan 8.230 nan 0.000 0.433 16 E N -1.170 119.079 120.200 0.083 0.000 2.085 16 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 16 E C 2.039 178.701 176.600 0.103 0.000 0.994 16 E CA 1.634 58.080 56.400 0.077 0.000 0.801 16 E CB -0.361 29.383 29.700 0.074 0.000 0.743 16 E HN 0.517 nan 8.360 nan 0.000 0.453 17 F N 1.341 121.293 119.950 0.003 0.000 2.134 17 F HA -0.142 4.384 4.527 -0.000 0.000 0.299 17 F C 2.186 177.991 175.800 0.007 0.000 1.097 17 F CA 1.260 59.262 58.000 0.003 0.000 1.264 17 F CB -0.354 38.647 39.000 0.001 0.000 1.001 17 F HN -0.049 nan 8.300 nan 0.000 0.479 18 A N -0.113 122.722 122.820 0.025 0.000 1.908 18 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 18 A C 2.328 179.846 177.584 -0.109 0.000 1.181 18 A CA 2.147 54.146 52.037 -0.063 0.000 0.627 18 A CB -1.435 17.575 19.000 0.017 0.000 0.818 18 A HN 0.267 nan 8.150 nan 0.000 0.445 19 V N 0.134 120.011 119.914 -0.061 0.000 2.287 19 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 19 V C 2.650 178.693 176.094 -0.086 0.000 1.053 19 V CA 2.296 64.565 62.300 -0.052 0.000 1.027 19 V CB -0.852 30.961 31.823 -0.017 0.000 0.646 19 V HN 0.533 nan 8.190 nan 0.000 0.447 20 R N -0.476 119.942 120.500 -0.137 0.000 2.096 20 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 20 R C 2.244 178.418 176.300 -0.211 0.000 1.127 20 R CA 1.357 57.359 56.100 -0.164 0.000 0.968 20 R CB -0.390 29.800 30.300 -0.182 0.000 0.861 20 R HN 0.378 nan 8.270 nan 0.000 0.440 21 I N 0.579 120.944 120.570 -0.341 0.000 2.226 21 I HA -0.200 3.969 4.170 -0.000 0.000 0.245 21 I C 2.411 178.480 176.117 -0.079 0.000 1.100 21 I CA 1.202 62.345 61.300 -0.262 0.000 1.374 21 I CB -0.792 37.001 38.000 -0.345 0.000 1.057 21 I HN -0.039 nan 8.210 nan 0.000 0.413 22 V N 1.513 121.387 119.914 -0.067 0.000 2.343 22 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 22 V C 2.253 178.405 176.094 0.096 0.000 1.051 22 V CA 1.735 64.048 62.300 0.022 0.000 1.036 22 V CB -0.831 30.985 31.823 -0.011 0.000 0.654 22 V HN 0.420 nan 8.190 nan 0.000 0.451 23 N N 0.012 118.732 118.700 0.033 0.000 2.166 23 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 23 N C 1.665 177.220 175.510 0.075 0.000 1.019 23 N CA 1.312 54.390 53.050 0.046 0.000 0.856 23 N CB -0.464 38.026 38.487 0.006 0.000 0.993 23 N HN 0.417 nan 8.380 nan 0.000 0.426 24 L N 0.234 121.489 121.223 0.054 0.000 2.056 24 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 24 L C 2.198 179.155 176.870 0.145 0.000 1.078 24 L CA 1.460 56.356 54.840 0.094 0.000 0.749 24 L CB -1.031 41.051 42.059 0.039 0.000 0.901 24 L HN 0.161 nan 8.230 nan 0.000 0.433 25 Y N 0.580 120.880 120.300 0.001 0.000 2.128 25 Y HA -0.301 4.249 4.550 -0.000 0.000 0.284 25 Y C 2.416 178.309 175.900 -0.012 0.000 1.154 25 Y CA 2.305 60.389 58.100 -0.026 0.000 1.149 25 Y CB -0.237 38.194 38.460 -0.048 0.000 0.976 25 Y HN 0.187 nan 8.280 nan 0.000 0.505 26 K N -0.645 119.741 120.400 -0.023 0.000 2.063 26 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 26 K C 2.006 178.543 176.600 -0.106 0.000 1.048 26 K CA 1.766 57.995 56.287 -0.095 0.000 0.928 26 K CB -0.640 31.891 32.500 0.051 0.000 0.713 26 K HN 0.388 nan 8.250 nan 0.000 0.442 27 F N 1.943 121.818 119.950 -0.125 0.000 2.095 27 F HA -0.204 4.323 4.527 -0.001 0.000 0.298 27 F C 1.736 177.438 175.800 -0.162 0.000 1.104 27 F CA 1.416 59.351 58.000 -0.108 0.000 1.232 27 F CB -0.280 38.683 39.000 -0.061 0.000 0.987 27 F HN -0.101 nan 8.300 nan 0.000 0.475 28 L N -0.753 120.271 121.223 -0.332 0.000 2.056 28 L HA -0.201 4.138 4.340 -0.000 0.000 0.207 28 L C 2.368 178.860 176.870 -0.629 0.000 1.078 28 L CA 1.040 55.580 54.840 -0.500 0.000 0.749 28 L CB -0.775 41.094 42.059 -0.317 0.000 0.901 28 L HN 0.046 nan 8.230 nan 0.000 0.433 29 V N -0.156 119.388 119.914 -0.617 0.000 2.346 29 V HA -0.178 3.941 4.120 -0.000 0.000 0.244 29 V C 2.093 177.966 176.094 -0.367 0.000 1.037 29 V CA 1.584 63.543 62.300 -0.568 0.000 1.029 29 V CB -0.506 31.005 31.823 -0.519 0.000 0.663 29 V HN 0.464 nan 8.190 nan 0.000 0.454 30 N N -0.298 118.221 118.700 -0.301 0.000 2.300 30 N HA -0.069 4.670 4.740 -0.000 0.000 0.179 30 N C 1.736 177.118 175.510 -0.214 0.000 1.016 30 N CA 0.996 53.938 53.050 -0.179 0.000 0.876 30 N CB 0.023 38.445 38.487 -0.109 0.000 0.979 30 N HN 0.499 nan 8.380 nan 0.000 0.432 31 E N 0.386 120.364 120.200 -0.370 0.000 2.152 31 E HA 0.114 4.464 4.350 -0.000 0.000 0.195 31 E C 1.670 178.025 176.600 -0.408 0.000 0.934 31 E CA 0.430 56.600 56.400 -0.383 0.000 0.869 31 E CB -0.285 29.134 29.700 -0.469 0.000 0.842 31 E HN 0.209 nan 8.360 nan 0.000 0.472 32 Q N 0.943 120.389 119.800 -0.589 0.000 2.435 32 Q HA 0.014 4.354 4.340 -0.000 0.000 0.207 32 Q C -0.171 175.646 176.000 -0.305 0.000 0.956 32 Q CA 0.341 55.938 55.803 -0.343 0.000 0.917 32 Q CB 0.189 28.792 28.738 -0.225 0.000 0.997 32 Q HN 0.105 nan 8.270 nan 0.000 0.497 33 K N 1.335 121.445 120.400 -0.483 0.000 3.150 33 K HA -0.164 4.156 4.320 -0.000 0.000 0.267 33 K C -0.250 175.709 176.600 -1.070 0.000 1.028 33 K CA 0.507 56.382 56.287 -0.686 0.000 0.753 33 K CB -1.697 30.672 32.500 -0.219 0.000 1.288 33 K HN 0.255 nan 8.250 nan 0.000 0.473 34 E N 0.281 119.809 120.200 -1.120 0.000 2.129 34 E HA 0.347 4.696 4.350 -0.000 0.000 0.268 34 E C -0.219 175.836 176.600 -0.909 0.000 0.900 34 E CA -0.480 55.361 56.400 -0.932 0.000 0.755 34 E CB 0.426 29.521 29.700 -1.009 0.000 1.117 34 E HN 0.108 nan 8.360 nan 0.000 0.410 35 F N 2.289 122.110 119.950 -0.216 0.000 2.706 35 F HA 0.187 4.713 4.527 -0.000 0.000 0.313 35 F C 0.544 176.268 175.800 -0.127 0.000 1.096 35 F CA -0.143 57.767 58.000 -0.150 0.000 1.219 35 F CB 0.650 39.589 39.000 -0.102 0.000 1.051 35 F HN 0.118 nan 8.300 nan 0.000 0.568 39 K N 1.124 121.526 120.400 0.003 0.000 2.148 39 K HA 0.107 4.426 4.320 -0.000 0.000 0.204 39 K C 2.137 178.609 176.600 -0.214 0.000 1.050 39 K CA 1.447 57.706 56.287 -0.046 0.000 0.942 39 K CB -0.148 32.342 32.500 -0.017 0.000 0.724 39 K HN 0.355 nan 8.250 nan 0.000 0.446 40 Q N 0.775 120.327 119.800 -0.413 0.000 2.050 40 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 40 Q C 2.210 177.896 176.000 -0.523 0.000 0.980 40 Q CA 1.243 56.661 55.803 -0.642 0.000 0.840 40 Q CB -0.265 27.566 28.738 -1.513 0.000 0.898 40 Q HN 0.383 nan 8.270 nan 0.000 0.424 41 I N 0.516 120.790 120.570 -0.494 0.000 2.439 41 I HA -0.234 3.935 4.170 -0.000 0.000 0.251 41 I C 2.118 178.202 176.117 -0.054 0.000 1.139 41 I CA 0.323 61.550 61.300 -0.121 0.000 1.438 41 I CB 0.030 38.044 38.000 0.022 0.000 1.085 41 I HN 0.127 nan 8.210 nan 0.000 0.427 42 L N 1.133 122.292 121.223 -0.108 0.000 2.013 42 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 42 L C 2.620 179.415 176.870 -0.126 0.000 1.073 42 L CA 1.941 56.684 54.840 -0.161 0.000 0.753 42 L CB -0.893 40.940 42.059 -0.376 0.000 0.890 42 L HN 0.194 nan 8.230 nan 0.000 0.432 43 R N -0.703 119.729 120.500 -0.113 0.000 2.070 43 R HA -0.157 4.182 4.340 -0.000 0.000 0.233 43 R C 2.439 178.745 176.300 0.011 0.000 1.137 43 R CA 1.922 57.987 56.100 -0.058 0.000 0.945 43 R CB -0.402 29.869 30.300 -0.049 0.000 0.845 43 R HN 0.688 nan 8.270 nan 0.000 0.430 44 S N -0.818 114.920 115.700 0.064 0.000 2.368 44 S HA -0.057 4.413 4.470 -0.000 0.000 0.224 44 S C 2.145 176.830 174.600 0.142 0.000 1.029 44 S CA 1.066 59.350 58.200 0.139 0.000 0.988 44 S CB -0.635 62.724 63.200 0.264 0.000 0.838 44 S HN 0.512 nan 8.310 nan 0.000 0.462 45 G N 1.525 110.403 108.800 0.130 0.000 2.448 45 G HA2 -0.058 3.901 3.960 -0.000 0.000 0.218 45 G HA3 -0.058 3.901 3.960 -0.000 0.000 0.218 45 G C 1.624 176.598 174.900 0.123 0.000 1.135 45 G CA 1.295 46.498 45.100 0.170 0.000 0.784 45 G HN 0.723 nan 8.290 nan 0.000 0.543 46 T N -2.608 111.970 114.554 0.040 0.000 3.067 46 T HA 0.110 4.460 4.350 -0.000 0.000 0.257 46 T C 2.310 177.035 174.700 0.042 0.000 1.105 46 T CA 1.156 63.270 62.100 0.023 0.000 1.104 46 T CB 0.117 68.965 68.868 -0.033 0.000 0.925 46 T HN 0.060 nan 8.240 nan 0.000 0.498 47 S N 1.145 116.874 115.700 0.049 0.000 2.489 47 S HA 0.218 4.688 4.470 -0.000 0.000 0.228 47 S C 1.749 176.380 174.600 0.051 0.000 0.995 47 S CA 0.261 58.486 58.200 0.042 0.000 0.934 47 S CB -0.486 62.737 63.200 0.039 0.000 0.771 47 S HN 0.504 nan 8.310 nan 0.000 0.522 48 I N 1.557 122.176 120.570 0.082 0.000 2.127 48 I HA -0.175 3.995 4.170 -0.000 0.000 0.241 48 I C 2.724 178.868 176.117 0.046 0.000 1.075 48 I CA 1.427 62.766 61.300 0.065 0.000 1.334 48 I CB -0.843 37.214 38.000 0.096 0.000 1.040 48 I HN 0.363 nan 8.210 nan 0.000 0.405 49 G N 0.165 109.007 108.800 0.069 0.000 2.422 49 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 49 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 49 G C 1.865 176.784 174.900 0.031 0.000 1.140 49 G CA 0.754 45.885 45.100 0.051 0.000 0.775 49 G HN 0.495 nan 8.290 nan 0.000 0.545 50 A N 1.389 124.226 122.820 0.028 0.000 1.883 50 A HA -0.133 4.186 4.320 -0.000 0.000 0.217 50 A C 2.271 179.862 177.584 0.012 0.000 1.186 50 A CA 1.794 53.842 52.037 0.018 0.000 0.624 50 A CB -0.492 18.516 19.000 0.014 0.000 0.822 50 A HN 0.376 nan 8.150 nan 0.000 0.444 51 N N -0.258 118.446 118.700 0.006 0.000 2.188 51 N HA -0.054 4.686 4.740 -0.000 0.000 0.184 51 N C 1.743 177.239 175.510 -0.023 0.000 1.018 51 N CA 1.383 54.427 53.050 -0.010 0.000 0.858 51 N CB -0.281 38.195 38.487 -0.018 0.000 0.989 51 N HN 0.552 nan 8.380 nan 0.000 0.426 52 I N 1.040 121.598 120.570 -0.019 0.000 2.226 52 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 52 I C 2.667 178.792 176.117 0.013 0.000 1.100 52 I CA 0.938 62.225 61.300 -0.022 0.000 1.374 52 I CB -0.145 37.849 38.000 -0.011 0.000 1.057 52 I HN 0.063 nan 8.210 nan 0.000 0.413 53 R N 0.766 121.278 120.500 0.022 0.000 2.096 53 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 53 R C 2.180 178.503 176.300 0.040 0.000 1.127 53 R CA 1.533 57.654 56.100 0.034 0.000 0.968 53 R CB -0.059 30.258 30.300 0.028 0.000 0.861 53 R HN 0.326 nan 8.270 nan 0.000 0.440 54 E N -0.301 119.915 120.200 0.027 0.000 2.077 54 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 54 E C 1.830 178.463 176.600 0.054 0.000 0.989 54 E CA 1.334 57.753 56.400 0.031 0.000 0.800 54 E CB -0.080 29.630 29.700 0.016 0.000 0.746 54 E HN 0.452 nan 8.360 nan 0.000 0.452 55 A N 0.803 123.646 122.820 0.037 0.000 1.892 55 A HA -0.293 4.026 4.320 -0.000 0.000 0.218 55 A C 2.114 179.867 177.584 0.282 0.000 1.188 55 A CA 2.071 54.154 52.037 0.078 0.000 0.631 55 A CB -0.972 17.939 19.000 -0.149 0.000 0.822 55 A HN 0.299 nan 8.150 nan 0.000 0.447 56 E N -1.257 119.063 120.200 0.199 0.000 2.160 56 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 56 E C 2.229 178.901 176.600 0.119 0.000 0.991 56 E CA 2.085 58.595 56.400 0.183 0.000 0.810 56 E CB -0.670 29.095 29.700 0.108 0.000 0.742 56 E HN 0.957 nan 8.360 nan 0.000 0.466 57 Q N -0.861 118.997 119.800 0.097 0.000 2.360 57 Q HA 0.631 4.971 4.340 -0.000 0.000 0.202 57 Q C 1.224 177.263 176.000 0.065 0.000 0.915 57 Q CA 0.601 56.441 55.803 0.062 0.000 0.943 57 Q CB -0.304 28.461 28.738 0.045 0.000 1.064 57 Q HN 0.762 nan 8.270 nan 0.000 0.511 58 A N -0.101 122.783 122.820 0.107 0.000 2.520 58 A HA 0.460 4.780 4.320 -0.000 0.000 0.235 58 A C 1.343 178.962 177.584 0.059 0.000 1.065 58 A CA 0.652 52.750 52.037 0.102 0.000 0.764 58 A CB 0.016 19.127 19.000 0.184 0.000 1.002 58 A HN 0.920 nan 8.150 nan 0.000 0.502 59 Q N 0.514 120.341 119.800 0.044 0.000 2.408 59 Q HA 0.391 4.731 4.340 -0.000 0.000 0.205 59 Q C 0.874 176.884 176.000 0.016 0.000 0.919 59 Q CA 1.154 56.969 55.803 0.021 0.000 0.932 59 Q CB -0.413 28.335 28.738 0.018 0.000 1.058 59 Q HN 1.778 nan 8.270 nan 0.000 0.517 60 S N -3.746 111.975 115.700 0.035 0.000 2.661 60 S HA 0.712 5.181 4.470 -0.000 0.000 0.285 60 S C 1.064 175.703 174.600 0.066 0.000 1.138 60 S CA 0.067 58.287 58.200 0.032 0.000 0.855 60 S CB 1.357 64.576 63.200 0.032 0.000 1.136 60 S HN 0.627 nan 8.310 nan 0.000 0.484 61 R N 0.353 120.884 120.500 0.052 0.000 2.073 61 R HA 0.372 4.711 4.340 -0.000 0.000 0.229 61 R C 2.563 178.956 176.300 0.155 0.000 1.120 61 R CA 2.040 58.199 56.100 0.098 0.000 0.967 61 R CB -1.931 28.398 30.300 0.049 0.000 0.862 61 R HN 1.207 nan 8.270 nan 0.000 0.436 62 A N 1.379 124.254 122.820 0.092 0.000 1.933 62 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 62 A C 2.161 179.791 177.584 0.076 0.000 1.175 62 A CA 1.858 53.939 52.037 0.073 0.000 0.628 62 A CB -0.534 18.492 19.000 0.043 0.000 0.814 62 A HN 0.588 nan 8.150 nan 0.000 0.444 63 D N -1.282 119.170 120.400 0.086 0.000 2.097 63 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 63 D C 1.645 178.009 176.300 0.106 0.000 0.989 63 D CA 1.364 55.411 54.000 0.078 0.000 0.827 63 D CB -0.327 40.517 40.800 0.075 0.000 0.966 63 D HN 0.337 nan 8.370 nan 0.000 0.456 64 F N 1.072 121.022 119.950 -0.000 0.000 2.043 64 F HA -0.205 4.322 4.527 -0.000 0.000 0.297 64 F C 2.103 177.902 175.800 -0.001 0.000 1.121 64 F CA 1.396 59.396 58.000 -0.001 0.000 1.199 64 F CB -0.380 38.620 39.000 -0.001 0.000 0.968 64 F HN -0.033 nan 8.300 nan 0.000 0.478 65 I N 0.806 121.367 120.570 -0.016 0.000 2.286 65 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 65 I C 2.188 178.233 176.117 -0.119 0.000 1.115 65 I CA 1.634 62.859 61.300 -0.125 0.000 1.392 65 I CB -2.000 36.014 38.000 0.023 0.000 1.065 65 I HN 0.324 nan 8.210 nan 0.000 0.418 66 N N 1.404 120.071 118.700 -0.055 0.000 2.120 66 N HA -0.200 4.539 4.740 -0.000 0.000 0.188 66 N C 1.697 177.164 175.510 -0.070 0.000 1.024 66 N CA 1.491 54.514 53.050 -0.045 0.000 0.852 66 N CB 0.088 38.566 38.487 -0.014 0.000 1.003 66 N HN 0.096 nan 8.380 nan 0.000 0.424 67 K N 0.437 120.784 120.400 -0.090 0.000 2.103 67 K HA 0.039 4.358 4.320 -0.000 0.000 0.204 67 K C 2.069 178.584 176.600 -0.141 0.000 1.052 67 K CA 0.594 56.825 56.287 -0.093 0.000 0.945 67 K CB -0.631 31.827 32.500 -0.070 0.000 0.722 67 K HN 0.322 nan 8.250 nan 0.000 0.443 68 L N 0.883 121.956 121.223 -0.250 0.000 2.131 68 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 68 L C 1.825 178.603 176.870 -0.155 0.000 1.092 68 L CA 1.154 55.842 54.840 -0.254 0.000 0.759 68 L CB -0.549 41.262 42.059 -0.413 0.000 0.903 68 L HN 0.283 nan 8.230 nan 0.000 0.435 69 N N 0.146 118.769 118.700 -0.128 0.000 2.188 69 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 69 N C 1.902 177.376 175.510 -0.060 0.000 1.018 69 N CA 0.888 53.889 53.050 -0.081 0.000 0.858 69 N CB -0.009 38.440 38.487 -0.063 0.000 0.989 69 N HN 0.257 nan 8.380 nan 0.000 0.426 70 I N 0.884 121.421 120.570 -0.056 0.000 2.252 70 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 70 I C 2.438 178.537 176.117 -0.029 0.000 1.102 70 I CA 0.628 61.908 61.300 -0.034 0.000 1.385 70 I CB -0.321 37.663 38.000 -0.026 0.000 1.064 70 I HN 0.152 nan 8.210 nan 0.000 0.414 71 A N 0.733 123.526 122.820 -0.045 0.000 1.908 71 A HA -0.225 4.094 4.320 -0.000 0.000 0.218 71 A C 2.236 179.799 177.584 -0.035 0.000 1.181 71 A CA 1.585 53.600 52.037 -0.036 0.000 0.627 71 A CB -0.817 18.148 19.000 -0.057 0.000 0.818 71 A HN 0.339 nan 8.150 nan 0.000 0.445 72 L N 0.297 121.489 121.223 -0.052 0.000 2.083 72 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 72 L C 2.651 179.503 176.870 -0.031 0.000 1.083 72 L CA 2.448 57.259 54.840 -0.049 0.000 0.752 72 L CB -0.755 41.270 42.059 -0.057 0.000 0.899 72 L HN 0.405 nan 8.230 nan 0.000 0.433 73 K N -0.816 119.569 120.400 -0.025 0.000 2.057 73 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 73 K C 1.960 178.567 176.600 0.013 0.000 1.049 73 K CA 1.448 57.727 56.287 -0.014 0.000 0.931 73 K CB -0.390 32.101 32.500 -0.015 0.000 0.714 73 K HN 0.529 nan 8.250 nan 0.000 0.440 74 E N 0.119 120.336 120.200 0.027 0.000 2.110 74 E HA -0.085 4.264 4.350 -0.000 0.000 0.193 74 E C 2.202 178.856 176.600 0.089 0.000 0.988 74 E CA 1.366 57.807 56.400 0.069 0.000 0.804 74 E CB -0.547 29.194 29.700 0.068 0.000 0.745 74 E HN 0.585 nan 8.360 nan 0.000 0.458 75 A N 2.041 124.887 122.820 0.044 0.000 1.902 75 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 75 A C 1.975 179.584 177.584 0.042 0.000 1.181 75 A CA 1.342 53.395 52.037 0.026 0.000 0.623 75 A CB -0.404 18.561 19.000 -0.058 0.000 0.818 75 A HN 0.147 nan 8.150 nan 0.000 0.443 76 N N -0.397 118.316 118.700 0.021 0.000 2.188 76 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 76 N C 1.758 177.299 175.510 0.052 0.000 1.018 76 N CA 1.452 54.514 53.050 0.020 0.000 0.858 76 N CB -0.311 38.167 38.487 -0.015 0.000 0.989 76 N HN 0.784 nan 8.380 nan 0.000 0.426 77 E N 0.498 120.737 120.200 0.065 0.000 2.077 77 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 77 E C 1.282 178.028 176.600 0.243 0.000 0.989 77 E CA 1.291 57.755 56.400 0.107 0.000 0.800 77 E CB 0.119 29.913 29.700 0.157 0.000 0.746 77 E HN 0.201 nan 8.360 nan 0.000 0.452 78 T N 0.867 115.585 114.554 0.273 0.000 2.746 78 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 78 T C 1.514 176.379 174.700 0.275 0.000 1.039 78 T CA 1.501 63.804 62.100 0.338 0.000 1.142 78 T CB -0.214 68.846 68.868 0.322 0.000 0.866 78 T HN 0.294 nan 8.240 nan 0.000 0.444 79 E N -0.136 120.174 120.200 0.183 0.000 2.110 79 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 79 E C 1.915 178.609 176.600 0.156 0.000 0.988 79 E CA 0.905 57.385 56.400 0.133 0.000 0.804 79 E CB -0.230 29.514 29.700 0.074 0.000 0.745 79 E HN 0.552 nan 8.360 nan 0.000 0.458 80 Y N 0.122 120.406 120.300 -0.027 0.000 2.145 80 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 80 Y C 1.655 177.473 175.900 -0.137 0.000 1.145 80 Y CA 1.666 59.676 58.100 -0.150 0.000 1.148 80 Y CB -0.560 37.699 38.460 -0.335 0.000 0.981 80 Y HN 0.069 nan 8.280 nan 0.000 0.507 81 W N 0.099 121.427 121.300 0.046 0.000 2.363 81 W HA -0.189 4.471 4.660 -0.000 0.000 0.296 81 W C 2.349 178.869 176.519 0.001 0.000 1.212 81 W CA 1.038 58.360 57.345 -0.039 0.000 1.260 81 W CB -0.541 28.951 29.460 0.055 0.000 1.131 81 W HN 0.060 nan 8.180 nan 0.000 0.530 82 L N 0.145 121.529 121.223 0.268 0.000 2.083 82 L HA -0.218 4.121 4.340 -0.000 0.000 0.209 82 L C 2.307 179.374 176.870 0.327 0.000 1.083 82 L CA 1.415 56.418 54.840 0.271 0.000 0.752 82 L CB -0.690 41.482 42.059 0.188 0.000 0.899 82 L HN 0.063 nan 8.230 nan 0.000 0.433 83 E N 0.019 120.360 120.200 0.234 0.000 2.085 83 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 83 E C 2.321 178.926 176.600 0.009 0.000 0.994 83 E CA 1.133 57.621 56.400 0.146 0.000 0.801 83 E CB -0.093 29.634 29.700 0.045 0.000 0.743 83 E HN 0.456 nan 8.360 nan 0.000 0.453 84 L N 0.461 121.640 121.223 -0.074 0.000 2.093 84 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 84 L C 2.398 179.327 176.870 0.098 0.000 1.085 84 L CA 0.749 55.564 54.840 -0.042 0.000 0.755 84 L CB -0.280 41.727 42.059 -0.086 0.000 0.904 84 L HN 0.178 nan 8.230 nan 0.000 0.435 85 L N -0.611 120.711 121.223 0.165 0.000 2.141 85 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 85 L C 2.425 179.405 176.870 0.183 0.000 1.094 85 L CA 1.142 56.114 54.840 0.221 0.000 0.763 85 L CB -0.196 41.996 42.059 0.222 0.000 0.908 85 L HN 0.255 nan 8.230 nan 0.000 0.437 86 I N -0.519 120.118 120.570 0.112 0.000 2.406 86 I HA -0.218 3.951 4.170 -0.000 0.000 0.249 86 I C 2.690 178.780 176.117 -0.046 0.000 1.122 86 I CA 0.897 62.195 61.300 -0.004 0.000 1.431 86 I CB 0.023 37.898 38.000 -0.209 0.000 1.087 86 I HN 0.184 nan 8.210 nan 0.000 0.424 87 R N 0.077 120.553 120.500 -0.041 0.000 2.096 87 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 87 R C 1.944 178.233 176.300 -0.020 0.000 1.127 87 R CA 2.043 58.118 56.100 -0.043 0.000 0.968 87 R CB -0.548 29.730 30.300 -0.037 0.000 0.861 87 R HN 0.491 nan 8.270 nan 0.000 0.440 88 T N -2.185 112.385 114.554 0.025 0.000 3.129 88 T HA 0.099 4.448 4.350 -0.000 0.000 0.251 88 T C 0.220 174.853 174.700 -0.112 0.000 1.117 88 T CA 0.095 62.201 62.100 0.010 0.000 1.034 88 T CB -0.007 68.956 68.868 0.158 0.000 0.968 88 T HN 0.307 nan 8.240 nan 0.000 0.526 89 E N -0.831 119.334 120.200 -0.059 0.000 3.070 89 E HA -0.247 4.103 4.350 -0.000 0.000 0.285 89 E C -0.220 176.315 176.600 -0.109 0.000 0.972 89 E CA 0.579 56.926 56.400 -0.090 0.000 0.915 89 E CB -2.141 27.482 29.700 -0.129 0.000 1.466 89 E HN 0.655 nan 8.360 nan 0.000 0.432 90 Y N -0.304 120.019 120.300 0.039 0.000 2.457 90 Y HA 0.110 4.660 4.550 -0.000 0.000 0.292 90 Y C 1.587 177.587 175.900 0.166 0.000 1.125 90 Y CA 1.272 59.411 58.100 0.065 0.000 1.254 90 Y CB 0.327 38.807 38.460 0.033 0.000 1.012 90 Y HN 0.253 nan 8.280 nan 0.000 0.555 91 I N -2.651 118.082 120.570 0.271 0.000 2.846 91 I HA 0.562 4.732 4.170 -0.000 0.000 0.307 91 I C 0.104 176.285 176.117 0.107 0.000 1.053 91 I CA -1.167 60.255 61.300 0.204 0.000 1.050 91 I CB 1.978 40.092 38.000 0.190 0.000 1.239 91 I HN -0.149 nan 8.210 nan 0.000 0.439 92 T N 0.198 114.786 114.554 0.055 0.000 2.849 92 T HA 0.300 4.650 4.350 -0.000 0.000 0.284 92 T C 0.950 175.681 174.700 0.052 0.000 1.004 92 T CA -0.357 61.760 62.100 0.028 0.000 1.021 92 T CB 1.649 70.515 68.868 -0.003 0.000 1.013 92 T HN 0.895 nan 8.240 nan 0.000 0.527 93 R N 0.509 121.026 120.500 0.029 0.000 2.103 93 R HA -0.155 4.185 4.340 -0.000 0.000 0.242 93 R C 2.047 178.411 176.300 0.107 0.000 1.142 93 R CA 1.980 58.114 56.100 0.056 0.000 0.960 93 R CB -0.509 29.801 30.300 0.016 0.000 0.858 93 R HN 0.820 nan 8.270 nan 0.000 0.439 94 E N 0.286 120.518 120.200 0.054 0.000 2.077 94 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 94 E C 2.095 178.718 176.600 0.038 0.000 0.989 94 E CA 1.716 58.138 56.400 0.038 0.000 0.800 94 E CB -0.073 29.628 29.700 0.002 0.000 0.746 94 E HN 0.477 nan 8.360 nan 0.000 0.452 95 Q N -0.822 118.992 119.800 0.024 0.000 2.050 95 Q HA -0.197 4.142 4.340 -0.000 0.000 0.202 95 Q C 2.015 178.065 176.000 0.083 0.000 0.980 95 Q CA 1.564 57.373 55.803 0.009 0.000 0.840 95 Q CB -0.311 28.400 28.738 -0.045 0.000 0.898 95 Q HN 0.393 nan 8.270 nan 0.000 0.424 96 Y N 1.708 122.013 120.300 0.009 0.000 2.128 96 Y HA -0.249 4.301 4.550 -0.000 0.000 0.284 96 Y C 1.896 177.819 175.900 0.039 0.000 1.154 96 Y CA 1.827 59.948 58.100 0.034 0.000 1.149 96 Y CB 0.084 38.565 38.460 0.034 0.000 0.976 96 Y HN 0.089 nan 8.280 nan 0.000 0.505 97 E N -0.915 119.384 120.200 0.165 0.000 2.072 97 E HA -0.208 4.141 4.350 -0.000 0.000 0.191 97 E C 2.409 179.005 176.600 -0.007 0.000 0.985 97 E CA 1.207 57.644 56.400 0.062 0.000 0.801 97 E CB -0.292 29.476 29.700 0.114 0.000 0.750 97 E HN 0.390 nan 8.360 nan 0.000 0.452 98 S N 0.603 116.310 115.700 0.012 0.000 2.356 98 S HA -0.126 4.344 4.470 -0.000 0.000 0.223 98 S C 1.995 176.607 174.600 0.021 0.000 1.032 98 S CA 0.900 59.106 58.200 0.010 0.000 1.005 98 S CB -0.141 63.063 63.200 0.007 0.000 0.867 98 S HN 0.166 nan 8.310 nan 0.000 0.449 99 I N 1.271 121.848 120.570 0.012 0.000 2.286 99 I HA -0.105 4.065 4.170 -0.000 0.000 0.245 99 I C 2.228 178.399 176.117 0.090 0.000 1.104 99 I CA 1.198 62.549 61.300 0.084 0.000 1.397 99 I CB -0.547 37.479 38.000 0.043 0.000 1.072 99 I HN 0.314 nan 8.210 nan 0.000 0.417 100 N N 0.936 119.573 118.700 -0.105 0.000 2.244 100 N HA -0.152 4.588 4.740 -0.000 0.000 0.183 100 N C 1.621 177.079 175.510 -0.088 0.000 1.016 100 N CA 0.876 53.827 53.050 -0.166 0.000 0.866 100 N CB -0.039 38.204 38.487 -0.406 0.000 0.980 100 N HN 0.263 nan 8.380 nan 0.000 0.430 101 N N 0.940 119.610 118.700 -0.050 0.000 2.104 101 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 101 N C 0.836 176.328 175.510 -0.029 0.000 1.024 101 N CA 1.108 54.141 53.050 -0.028 0.000 0.853 101 N CB -0.326 38.157 38.487 -0.006 0.000 1.008 101 N HN 0.281 nan 8.380 nan 0.000 0.424 102 D N -0.185 120.223 120.400 0.013 0.000 2.149 102 D HA -0.065 4.575 4.640 -0.000 0.000 0.201 102 D C 2.066 178.240 176.300 -0.209 0.000 0.972 102 D CA 1.042 55.047 54.000 0.009 0.000 0.835 102 D CB -0.353 40.581 40.800 0.223 0.000 0.966 102 D HN 0.316 nan 8.370 nan 0.000 0.476 103 S N -0.462 115.067 115.700 -0.284 0.000 2.383 103 S HA -0.124 4.346 4.470 -0.000 0.000 0.227 103 S C 2.031 176.463 174.600 -0.280 0.000 1.026 103 S CA 1.378 59.267 58.200 -0.518 0.000 0.981 103 S CB -0.734 62.250 63.200 -0.359 0.000 0.818 103 S HN 0.088 nan 8.310 nan 0.000 0.472 104 T N 2.197 116.654 114.554 -0.162 0.000 2.720 104 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 104 T C 1.753 176.390 174.700 -0.105 0.000 1.037 104 T CA 1.683 63.717 62.100 -0.109 0.000 1.144 104 T CB -0.468 68.358 68.868 -0.070 0.000 0.864 104 T HN 0.711 nan 8.240 nan 0.000 0.444 105 E N 0.533 120.669 120.200 -0.106 0.000 2.051 105 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 105 E C 2.149 178.688 176.600 -0.102 0.000 0.991 105 E CA 1.062 57.413 56.400 -0.083 0.000 0.799 105 E CB -0.234 29.428 29.700 -0.063 0.000 0.748 105 E HN 0.499 nan 8.360 nan 0.000 0.449 106 I N 1.409 121.880 120.570 -0.165 0.000 2.252 106 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 106 I C 2.104 178.141 176.117 -0.134 0.000 1.102 106 I CA 0.803 62.002 61.300 -0.167 0.000 1.385 106 I CB -0.404 37.429 38.000 -0.278 0.000 1.064 106 I HN 0.153 nan 8.210 nan 0.000 0.414 107 N N 1.399 120.014 118.700 -0.142 0.000 2.061 107 N HA -0.209 4.531 4.740 -0.000 0.000 0.193 107 N C 1.739 177.206 175.510 -0.071 0.000 1.030 107 N CA 1.460 54.450 53.050 -0.100 0.000 0.856 107 N CB -0.379 38.053 38.487 -0.091 0.000 1.023 107 N HN 0.400 nan 8.380 nan 0.000 0.424 108 K N 0.621 120.983 120.400 -0.064 0.000 2.057 108 K HA -0.013 4.307 4.320 -0.000 0.000 0.207 108 K C 2.209 178.787 176.600 -0.036 0.000 1.049 108 K CA 0.722 56.983 56.287 -0.043 0.000 0.931 108 K CB -0.216 32.262 32.500 -0.037 0.000 0.714 108 K HN 0.117 nan 8.250 nan 0.000 0.440 109 L N 0.830 122.028 121.223 -0.042 0.000 2.017 109 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 109 L C 2.341 179.194 176.870 -0.028 0.000 1.073 109 L CA 1.155 55.977 54.840 -0.029 0.000 0.745 109 L CB -0.455 41.587 42.059 -0.030 0.000 0.894 109 L HN 0.157 nan 8.230 nan 0.000 0.432 110 L N -0.518 120.675 121.223 -0.049 0.000 2.017 110 L HA -0.254 4.085 4.340 -0.000 0.000 0.208 110 L C 2.499 179.339 176.870 -0.049 0.000 1.073 110 L CA 1.457 56.260 54.840 -0.061 0.000 0.745 110 L CB -0.430 41.581 42.059 -0.081 0.000 0.894 110 L HN 0.202 nan 8.230 nan 0.000 0.432 111 I N -1.109 119.436 120.570 -0.042 0.000 2.226 111 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 111 I C 2.832 178.941 176.117 -0.014 0.000 1.100 111 I CA 1.248 62.530 61.300 -0.030 0.000 1.374 111 I CB -0.265 37.717 38.000 -0.029 0.000 1.057 111 I HN 0.200 nan 8.210 nan 0.000 0.413 112 S N 0.841 116.535 115.700 -0.009 0.000 2.359 112 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 112 S C 2.016 176.631 174.600 0.024 0.000 1.035 112 S CA 1.494 59.697 58.200 0.006 0.000 1.018 112 S CB -0.278 62.925 63.200 0.005 0.000 0.876 112 S HN 0.308 nan 8.310 nan 0.000 0.448 113 I N 0.842 121.430 120.570 0.030 0.000 2.202 113 I HA -0.061 4.109 4.170 -0.000 0.000 0.242 113 I C 1.178 177.347 176.117 0.086 0.000 1.091 113 I CA 0.599 61.947 61.300 0.080 0.000 1.368 113 I CB -0.254 37.801 38.000 0.092 0.000 1.058 113 I HN 0.244 nan 8.210 nan 0.000 0.410 114 I N 0.000 120.579 120.570 0.015 0.000 2.984 114 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 114 I CA 0.000 61.303 61.300 0.005 0.000 1.566 114 I CB 0.000 37.974 38.000 -0.043 0.000 1.214 114 I HN 0.000 nan 8.210 nan 0.000 0.494