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 3izb_1_T DATA FIRST_RESID 1 DATA SEQUENCE MENDKGQLVE LYVPRKCSAT NRIIKADDHA SVQINVAKVD EEGRAIPGEY DATA SEQUENCE VTYALSGYVR SRGESDDSLN RLAQNDGLLK NVWSYSR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.171 176.300 -0.215 0.000 1.140 1 M CA 0.000 55.100 55.300 -0.333 0.000 0.988 1 M CB 0.000 32.415 32.600 -0.309 0.000 1.302 2 E N 1.673 121.772 120.200 -0.169 0.000 2.110 2 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 2 E C 1.206 177.745 176.600 -0.100 0.000 0.988 2 E CA 1.798 58.124 56.400 -0.123 0.000 0.804 2 E CB -0.370 29.275 29.700 -0.092 0.000 0.745 2 E HN 0.639 nan 8.360 nan 0.000 0.458 3 N N 1.419 120.054 118.700 -0.107 0.000 2.223 3 N HA -0.184 4.556 4.740 -0.000 0.000 0.185 3 N C 0.976 176.457 175.510 -0.049 0.000 1.016 3 N CA 1.217 54.220 53.050 -0.078 0.000 0.863 3 N CB -0.244 38.187 38.487 -0.093 0.000 0.983 3 N HN 0.133 nan 8.380 nan 0.000 0.429 4 D N 1.400 121.759 120.400 -0.067 0.000 2.277 4 D HA -0.099 4.541 4.640 -0.000 0.000 0.208 4 D C 2.051 178.398 176.300 0.078 0.000 0.962 4 D CA 0.651 54.682 54.000 0.051 0.000 0.865 4 D CB 0.000 40.902 40.800 0.169 0.000 0.939 4 D HN 0.644 nan 8.370 nan 0.000 0.510 5 K N 1.081 121.430 120.400 -0.085 0.000 2.002 5 K HA -0.096 4.224 4.320 -0.000 0.000 0.209 5 K C 2.150 178.810 176.600 0.100 0.000 1.048 5 K CA 1.782 57.987 56.287 -0.137 0.000 0.930 5 K CB -0.680 31.706 32.500 -0.190 0.000 0.714 5 K HN 0.025 nan 8.250 nan 0.000 0.438 6 G N 0.741 109.574 108.800 0.056 0.000 2.402 6 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 6 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 6 G C 1.502 176.456 174.900 0.091 0.000 1.162 6 G CA 0.343 45.483 45.100 0.068 0.000 0.777 6 G HN 0.295 nan 8.290 nan 0.000 0.539 7 Q N -0.083 119.772 119.800 0.092 0.000 2.084 7 Q HA 0.081 4.421 4.340 -0.000 0.000 0.202 7 Q C 1.180 177.243 176.000 0.106 0.000 0.978 7 Q CA 0.486 56.341 55.803 0.086 0.000 0.844 7 Q CB -0.345 28.438 28.738 0.075 0.000 0.898 7 Q HN 0.364 nan 8.270 nan 0.000 0.426 8 L N 1.359 122.684 121.223 0.169 0.000 2.255 8 L HA 0.292 4.632 4.340 -0.000 0.000 0.289 8 L C -0.243 176.706 176.870 0.132 0.000 1.046 8 L CA -0.395 54.527 54.840 0.136 0.000 0.816 8 L CB 1.189 43.346 42.059 0.163 0.000 1.197 8 L HN -0.080 nan 8.230 nan 0.000 0.427 9 V N 3.244 123.198 119.914 0.066 0.000 3.139 9 V HA 0.211 4.331 4.120 -0.000 0.000 0.310 9 V C 1.030 177.149 176.094 0.042 0.000 1.260 9 V CA -0.319 62.022 62.300 0.068 0.000 1.064 9 V CB 2.273 34.136 31.823 0.066 0.000 1.160 9 V HN 0.825 nan 8.190 nan 0.000 0.470 10 E N -0.448 119.778 120.200 0.043 0.000 2.110 10 E HA -0.111 4.238 4.350 -0.000 0.000 0.193 10 E C -0.099 176.534 176.600 0.056 0.000 0.988 10 E CA 1.492 57.927 56.400 0.058 0.000 0.804 10 E CB 0.146 29.877 29.700 0.052 0.000 0.745 10 E HN 0.383 nan 8.360 nan 0.000 0.458 11 L N -2.893 118.362 121.223 0.053 0.000 2.192 11 L HA 0.154 4.494 4.340 -0.000 0.000 0.250 11 L C 0.700 177.634 176.870 0.106 0.000 1.114 11 L CA -0.647 54.237 54.840 0.074 0.000 1.065 11 L CB -0.596 41.514 42.059 0.084 0.000 1.609 11 L HN -0.158 nan 8.230 nan 0.000 0.495 12 Y N -0.090 120.196 120.300 -0.023 0.000 2.224 12 Y HA -0.168 4.382 4.550 -0.000 0.000 0.289 12 Y C 1.978 177.874 175.900 -0.007 0.000 1.146 12 Y CA 1.891 59.980 58.100 -0.019 0.000 1.182 12 Y CB 0.065 38.513 38.460 -0.020 0.000 0.983 12 Y HN 0.216 nan 8.280 nan 0.000 0.524 13 V N 0.945 120.982 119.914 0.203 0.000 2.287 13 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 13 V C -0.493 175.623 176.094 0.036 0.000 1.053 13 V CA 2.242 64.612 62.300 0.117 0.000 1.027 13 V CB -1.807 30.080 31.823 0.106 0.000 0.646 13 V HN 0.293 nan 8.190 nan 0.000 0.447 14 P HA -0.066 nan 4.420 nan 0.000 0.221 14 P C 1.693 178.982 177.300 -0.019 0.000 1.150 14 P CA 1.095 64.198 63.100 0.006 0.000 0.800 14 P CB -0.054 31.656 31.700 0.017 0.000 0.787 15 R N -0.136 120.335 120.500 -0.049 0.000 2.081 15 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 15 R C 2.314 178.558 176.300 -0.093 0.000 1.131 15 R CA 1.317 57.368 56.100 -0.082 0.000 0.960 15 R CB -0.406 29.813 30.300 -0.136 0.000 0.856 15 R HN 0.121 nan 8.270 nan 0.000 0.436 16 K N 0.202 120.526 120.400 -0.126 0.000 2.057 16 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 16 K C 2.000 178.570 176.600 -0.049 0.000 1.049 16 K CA 1.455 57.684 56.287 -0.096 0.000 0.931 16 K CB -0.055 32.391 32.500 -0.089 0.000 0.714 16 K HN 0.248 nan 8.250 nan 0.000 0.440 17 C N 0.170 119.453 119.300 -0.028 0.000 2.429 17 C HA -0.033 4.427 4.460 -0.000 0.000 0.277 17 C C 2.839 177.815 174.990 -0.024 0.000 1.262 17 C CA 0.898 59.905 59.018 -0.017 0.000 1.733 17 C CB -0.670 27.067 27.740 -0.004 0.000 2.010 17 C HN 0.507 nan 8.230 nan 0.000 0.483 18 S N 0.637 116.322 115.700 -0.024 0.000 2.383 18 S HA -0.065 4.405 4.470 -0.000 0.000 0.227 18 S C 2.141 176.720 174.600 -0.035 0.000 1.026 18 S CA 1.165 59.351 58.200 -0.023 0.000 0.981 18 S CB -0.365 62.827 63.200 -0.013 0.000 0.818 18 S HN 0.699 nan 8.310 nan 0.000 0.472 19 A N 1.344 124.135 122.820 -0.048 0.000 1.933 19 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 19 A C 2.282 179.796 177.584 -0.118 0.000 1.175 19 A CA 2.044 54.027 52.037 -0.090 0.000 0.628 19 A CB -1.264 17.673 19.000 -0.106 0.000 0.814 19 A HN 0.503 nan 8.150 nan 0.000 0.444 20 T N 0.753 115.259 114.554 -0.081 0.000 2.746 20 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 20 T C 1.770 176.438 174.700 -0.053 0.000 1.039 20 T CA 1.494 63.556 62.100 -0.064 0.000 1.142 20 T CB -0.437 68.407 68.868 -0.039 0.000 0.866 20 T HN 0.512 nan 8.240 nan 0.000 0.444 21 N N 1.064 119.738 118.700 -0.044 0.000 2.084 21 N HA -0.023 4.717 4.740 -0.000 0.000 0.190 21 N C 2.037 177.519 175.510 -0.047 0.000 1.030 21 N CA 0.823 53.851 53.050 -0.037 0.000 0.849 21 N CB -0.248 38.222 38.487 -0.028 0.000 1.012 21 N HN 0.160 nan 8.380 nan 0.000 0.423 22 R N 0.825 121.291 120.500 -0.056 0.000 2.081 22 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 22 R C 2.224 178.482 176.300 -0.070 0.000 1.131 22 R CA 0.825 56.889 56.100 -0.059 0.000 0.960 22 R CB -0.953 29.315 30.300 -0.053 0.000 0.856 22 R HN 0.463 nan 8.270 nan 0.000 0.436 23 I N -1.604 118.916 120.570 -0.083 0.000 2.286 23 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 23 I C 2.154 178.238 176.117 -0.055 0.000 1.115 23 I CA 1.571 62.826 61.300 -0.076 0.000 1.392 23 I CB -0.523 37.426 38.000 -0.085 0.000 1.065 23 I HN -0.069 nan 8.210 nan 0.000 0.418 24 I N 0.439 120.980 120.570 -0.048 0.000 2.286 24 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 24 I C 2.524 178.616 176.117 -0.042 0.000 1.104 24 I CA 1.255 62.532 61.300 -0.037 0.000 1.397 24 I CB -0.407 37.575 38.000 -0.030 0.000 1.072 24 I HN 0.169 nan 8.210 nan 0.000 0.417 25 K N 1.589 121.958 120.400 -0.052 0.000 2.057 25 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 25 K C 2.107 178.651 176.600 -0.093 0.000 1.050 25 K CA 1.432 57.681 56.287 -0.065 0.000 0.935 25 K CB -0.384 32.080 32.500 -0.060 0.000 0.715 25 K HN 0.260 nan 8.250 nan 0.000 0.439 26 A N 0.677 123.438 122.820 -0.100 0.000 2.024 26 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 26 A C 1.839 179.368 177.584 -0.092 0.000 1.164 26 A CA 2.107 54.063 52.037 -0.134 0.000 0.643 26 A CB -0.840 18.119 19.000 -0.070 0.000 0.806 26 A HN 0.508 nan 8.150 nan 0.000 0.451 27 D N 0.754 121.127 120.400 -0.046 0.000 2.228 27 D HA -0.123 4.517 4.640 -0.000 0.000 0.203 27 D C 0.020 176.318 176.300 -0.004 0.000 0.988 27 D CA 0.699 54.691 54.000 -0.013 0.000 0.864 27 D CB -0.366 40.424 40.800 -0.016 0.000 0.928 27 D HN 0.428 nan 8.370 nan 0.000 0.469 28 D N 0.059 120.430 120.400 -0.049 0.000 2.703 28 D HA -0.077 4.563 4.640 -0.000 0.000 0.225 28 D C 0.641 176.926 176.300 -0.026 0.000 1.119 28 D CA 1.097 55.060 54.000 -0.062 0.000 0.845 28 D CB 0.465 41.194 40.800 -0.118 0.000 1.182 28 D HN 0.424 nan 8.370 nan 0.000 0.493 29 H N -1.047 118.015 119.070 -0.012 0.000 3.408 29 H HA 0.069 4.625 4.556 -0.000 0.000 0.210 29 H C -0.658 174.663 175.328 -0.012 0.000 1.657 29 H CA 0.329 56.369 56.048 -0.013 0.000 1.436 29 H CB -1.170 28.582 29.762 -0.017 0.000 1.503 29 H HN 0.532 nan 8.280 nan 0.000 0.740 30 A N -0.243 122.639 122.820 0.102 0.000 2.483 30 A HA 0.628 4.948 4.320 -0.000 0.000 0.286 30 A C 1.200 178.807 177.584 0.039 0.000 1.207 30 A CA 0.484 52.543 52.037 0.036 0.000 0.764 30 A CB 1.602 20.599 19.000 -0.005 0.000 1.341 30 A HN 0.473 nan 8.150 nan 0.000 0.428 31 S N -0.799 114.911 115.700 0.017 0.000 2.356 31 S HA -0.083 4.387 4.470 -0.000 0.000 0.223 31 S C 1.136 175.737 174.600 0.002 0.000 1.032 31 S CA 1.467 59.673 58.200 0.011 0.000 1.005 31 S CB -1.046 62.156 63.200 0.004 0.000 0.867 31 S HN 1.773 nan 8.310 nan 0.000 0.449 32 V N 2.744 122.652 119.914 -0.009 0.000 3.098 32 V HA 0.092 4.211 4.120 -0.000 0.000 0.298 32 V C 0.468 176.535 176.094 -0.045 0.000 1.200 32 V CA -0.532 61.751 62.300 -0.028 0.000 1.321 32 V CB -0.147 31.660 31.823 -0.026 0.000 0.947 32 V HN 0.622 nan 8.190 nan 0.000 0.513 33 Q N 4.510 124.259 119.800 -0.084 0.000 2.382 33 Q HA 0.672 5.012 4.340 -0.000 0.000 0.229 33 Q C 0.042 175.983 176.000 -0.098 0.000 1.006 33 Q CA 0.208 55.932 55.803 -0.132 0.000 0.916 33 Q CB 1.685 30.244 28.738 -0.299 0.000 1.235 33 Q HN 1.047 nan 8.270 nan 0.000 0.512 34 I N -3.048 117.476 120.570 -0.078 0.000 3.048 34 I HA 0.192 4.362 4.170 -0.000 0.000 0.323 34 I C -0.508 175.606 176.117 -0.005 0.000 1.933 34 I CA -1.020 60.252 61.300 -0.048 0.000 1.278 34 I CB 0.447 38.410 38.000 -0.060 0.000 1.376 34 I HN 0.635 nan 8.210 nan 0.000 0.454 35 N N 1.218 119.934 118.700 0.026 0.000 2.483 35 N HA 0.415 5.155 4.740 -0.000 0.000 0.264 35 N C -1.389 174.174 175.510 0.088 0.000 1.197 35 N CA 0.166 53.255 53.050 0.066 0.000 0.927 35 N CB 1.070 39.598 38.487 0.069 0.000 1.065 35 N HN 0.365 nan 8.380 nan 0.000 0.461 36 V N 1.509 121.494 119.914 0.118 0.000 2.733 36 V HA 0.776 4.896 4.120 -0.000 0.000 0.306 36 V C -0.709 175.538 176.094 0.255 0.000 1.084 36 V CA -0.787 61.583 62.300 0.117 0.000 0.905 36 V CB 1.349 33.177 31.823 0.007 0.000 1.010 36 V HN 0.893 nan 8.190 nan 0.000 0.424 37 A N 3.690 126.633 122.820 0.204 0.000 2.574 37 A HA 0.941 5.261 4.320 -0.000 0.000 0.297 37 A C -1.508 176.176 177.584 0.167 0.000 1.062 37 A CA -0.767 51.388 52.037 0.196 0.000 0.686 37 A CB 2.301 21.362 19.000 0.101 0.000 1.285 37 A HN 0.671 nan 8.150 nan 0.000 0.403 38 K N 0.769 121.260 120.400 0.152 0.000 2.397 38 K HA 0.710 5.030 4.320 -0.000 0.000 0.253 38 K C -0.488 176.142 176.600 0.051 0.000 0.932 38 K CA -0.136 56.212 56.287 0.101 0.000 0.795 38 K CB 1.487 34.062 32.500 0.125 0.000 1.159 38 K HN 1.487 nan 8.250 nan 0.000 0.424 39 V N -0.801 119.134 119.914 0.035 0.000 3.417 39 V HA 0.768 4.888 4.120 -0.000 0.000 0.297 39 V C -0.726 175.381 176.094 0.021 0.000 1.271 39 V CA -0.334 61.980 62.300 0.023 0.000 1.012 39 V CB 1.824 33.660 31.823 0.022 0.000 1.241 39 V HN 0.816 nan 8.190 nan 0.000 0.477 40 D N -2.301 118.112 120.400 0.021 0.000 2.992 40 D HA 0.349 4.989 4.640 -0.000 0.000 0.349 40 D C 0.009 176.326 176.300 0.027 0.000 1.393 40 D CA -0.275 53.740 54.000 0.024 0.000 0.887 40 D CB 1.964 42.780 40.800 0.027 0.000 1.447 40 D HN 0.636 nan 8.370 nan 0.000 0.524 41 E N 0.210 120.431 120.200 0.035 0.000 2.225 41 E HA 0.081 4.430 4.350 -0.000 0.000 0.202 41 E C 1.191 177.811 176.600 0.034 0.000 0.987 41 E CA 0.151 56.570 56.400 0.032 0.000 1.010 41 E CB 0.391 30.109 29.700 0.031 0.000 1.464 41 E HN 0.224 nan 8.360 nan 0.000 0.508 42 E N 0.416 120.642 120.200 0.044 0.000 2.076 42 E HA -0.014 4.336 4.350 -0.000 0.000 0.190 42 E C 1.902 178.525 176.600 0.037 0.000 0.979 42 E CA 0.961 57.381 56.400 0.033 0.000 0.807 42 E CB -0.269 29.449 29.700 0.030 0.000 0.761 42 E HN 0.290 nan 8.360 nan 0.000 0.454 43 G N 1.959 110.796 108.800 0.062 0.000 2.604 43 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 43 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 43 G C 0.483 175.409 174.900 0.043 0.000 1.265 43 G CA 0.870 46.009 45.100 0.066 0.000 0.804 43 G HN 0.262 nan 8.290 nan 0.000 0.579 44 R N -1.531 118.992 120.500 0.039 0.000 2.659 44 R HA 0.608 4.948 4.340 -0.000 0.000 0.290 44 R C -0.718 175.599 176.300 0.028 0.000 1.253 44 R CA -0.056 56.068 56.100 0.040 0.000 1.010 44 R CB 0.642 30.973 30.300 0.051 0.000 1.236 44 R HN 1.399 nan 8.270 nan 0.000 0.413 45 A N 2.182 125.014 122.820 0.021 0.000 2.435 45 A HA 0.110 4.430 4.320 -0.000 0.000 0.686 45 A C -1.461 176.129 177.584 0.009 0.000 0.140 45 A CA -0.410 51.637 52.037 0.017 0.000 0.030 45 A CB -0.470 18.542 19.000 0.019 0.000 3.972 45 A HN 0.948 nan 8.150 nan 0.000 0.548 46 I N 1.302 121.871 120.570 -0.001 0.000 2.439 46 I HA 0.668 4.838 4.170 -0.000 0.000 0.285 46 I C -1.521 174.579 176.117 -0.029 0.000 1.021 46 I CA -2.203 59.091 61.300 -0.009 0.000 1.091 46 I CB 2.189 40.182 38.000 -0.012 0.000 1.242 46 I HN 0.506 nan 8.210 nan 0.000 0.439 47 P HA 0.211 nan 4.420 nan 0.000 0.221 47 P C 0.366 177.589 177.300 -0.128 0.000 1.150 47 P CA 0.631 63.692 63.100 -0.066 0.000 0.800 47 P CB 0.243 31.909 31.700 -0.056 0.000 0.787 48 G N -0.958 107.738 108.800 -0.174 0.000 2.579 48 G HA2 0.382 4.342 3.960 -0.000 0.000 0.292 48 G HA3 0.382 4.342 3.960 -0.000 0.000 0.292 48 G C -2.239 172.414 174.900 -0.411 0.000 1.484 48 G CA -0.447 44.436 45.100 -0.362 0.000 0.813 48 G HN 0.025 nan 8.290 nan 0.000 0.515 49 E N -0.398 119.541 120.200 -0.435 0.000 2.288 49 E HA 0.741 5.091 4.350 -0.000 0.000 0.268 49 E C -1.388 175.057 176.600 -0.258 0.000 0.885 49 E CA -0.721 55.562 56.400 -0.195 0.000 0.767 49 E CB 2.085 31.747 29.700 -0.063 0.000 1.220 49 E HN 0.446 nan 8.360 nan 0.000 0.427 50 Y N 0.161 120.465 120.300 0.006 0.000 2.677 50 Y HA 0.595 5.145 4.550 -0.000 0.000 0.334 50 Y C -0.707 175.204 175.900 0.018 0.000 1.154 50 Y CA -0.909 57.201 58.100 0.016 0.000 1.070 50 Y CB 1.341 39.813 38.460 0.022 0.000 1.294 50 Y HN 0.299 nan 8.280 nan 0.000 0.475 51 V N 0.671 120.727 119.914 0.237 0.000 3.001 51 V HA 0.935 5.055 4.120 -0.000 0.000 0.314 51 V C -1.074 175.069 176.094 0.082 0.000 1.099 51 V CA -0.256 62.102 62.300 0.098 0.000 0.989 51 V CB 2.132 34.009 31.823 0.090 0.000 1.040 51 V HN 0.990 nan 8.190 nan 0.000 0.434 52 T N 1.792 116.202 114.554 -0.239 0.000 2.821 52 T HA 0.705 5.054 4.350 -0.000 0.000 0.306 52 T C -1.680 172.359 174.700 -1.101 0.000 1.313 52 T CA -0.543 61.347 62.100 -0.350 0.000 1.012 52 T CB 1.638 70.403 68.868 -0.171 0.000 1.298 52 T HN 0.606 nan 8.240 nan 0.000 0.502 53 Y N -0.281 119.746 120.300 -0.455 0.000 2.274 53 Y HA 0.646 5.196 4.550 -0.000 0.000 0.323 53 Y C 0.687 176.284 175.900 -0.505 0.000 1.171 53 Y CA -0.997 56.857 58.100 -0.410 0.000 1.163 53 Y CB 1.120 39.303 38.460 -0.462 0.000 1.183 53 Y HN 1.098 nan 8.280 nan 0.000 0.424 54 A N 2.417 125.133 122.820 -0.174 0.000 3.051 54 A HA 0.246 4.566 4.320 -0.000 0.000 0.187 54 A C 1.028 178.607 177.584 -0.009 0.000 1.690 54 A CA 0.693 52.677 52.037 -0.089 0.000 0.677 54 A CB -0.529 18.442 19.000 -0.049 0.000 1.164 54 A HN 0.653 nan 8.150 nan 0.000 0.473 55 L N -1.042 120.201 121.223 0.032 0.000 2.460 55 L HA 0.098 4.438 4.340 -0.000 0.000 0.166 55 L C 2.443 179.346 176.870 0.054 0.000 1.296 55 L CA 1.325 56.184 54.840 0.033 0.000 2.800 55 L CB -1.016 41.060 42.059 0.028 0.000 2.761 55 L HN 0.432 nan 8.230 nan 0.000 0.936 56 S N -0.034 115.691 115.700 0.042 0.000 2.335 56 S HA -0.066 4.404 4.470 -0.000 0.000 0.217 56 S C 1.868 176.495 174.600 0.045 0.000 1.032 56 S CA 1.076 59.294 58.200 0.030 0.000 0.985 56 S CB -0.979 62.233 63.200 0.021 0.000 0.896 56 S HN 0.706 nan 8.310 nan 0.000 0.445 57 G N 0.066 108.904 108.800 0.063 0.000 2.402 57 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 57 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 57 G C 1.272 176.224 174.900 0.087 0.000 1.162 57 G CA 0.829 45.969 45.100 0.066 0.000 0.777 57 G HN 0.565 nan 8.290 nan 0.000 0.539 58 Y N 0.709 121.015 120.300 0.009 0.000 2.128 58 Y HA -0.140 4.410 4.550 -0.000 0.000 0.284 58 Y C 2.737 178.641 175.900 0.007 0.000 1.154 58 Y CA 1.921 60.036 58.100 0.024 0.000 1.149 58 Y CB -0.352 38.139 38.460 0.051 0.000 0.976 58 Y HN 0.054 nan 8.280 nan 0.000 0.505 59 V N 1.344 121.313 119.914 0.091 0.000 2.407 59 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 59 V C 2.231 178.273 176.094 -0.085 0.000 1.055 59 V CA 2.302 64.574 62.300 -0.046 0.000 1.049 59 V CB -0.443 31.334 31.823 -0.075 0.000 0.662 59 V HN 0.510 nan 8.190 nan 0.000 0.455 60 R N 0.915 121.388 120.500 -0.044 0.000 2.096 60 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 60 R C 2.518 178.799 176.300 -0.031 0.000 1.127 60 R CA 1.763 57.845 56.100 -0.031 0.000 0.968 60 R CB -0.677 29.619 30.300 -0.006 0.000 0.861 60 R HN 0.753 nan 8.270 nan 0.000 0.440 61 S N 0.806 116.470 115.700 -0.060 0.000 2.383 61 S HA -0.107 4.363 4.470 -0.000 0.000 0.227 61 S C 1.999 176.538 174.600 -0.101 0.000 1.026 61 S CA 0.812 58.969 58.200 -0.072 0.000 0.981 61 S CB -0.176 62.966 63.200 -0.096 0.000 0.818 61 S HN 0.103 nan 8.310 nan 0.000 0.472 62 R N 2.187 122.576 120.500 -0.184 0.000 2.092 62 R HA 0.113 4.453 4.340 -0.000 0.000 0.231 62 R C 2.348 178.680 176.300 0.054 0.000 1.119 62 R CA 1.564 57.579 56.100 -0.142 0.000 0.970 62 R CB -1.494 28.653 30.300 -0.256 0.000 0.864 62 R HN 0.504 nan 8.270 nan 0.000 0.440 63 G N 0.358 109.179 108.800 0.035 0.000 2.418 63 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 63 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 63 G C 1.374 176.302 174.900 0.048 0.000 1.158 63 G CA 0.611 45.762 45.100 0.085 0.000 0.771 63 G HN 0.347 nan 8.290 nan 0.000 0.545 64 E N 0.661 120.883 120.200 0.037 0.000 2.072 64 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 64 E C 2.673 179.314 176.600 0.069 0.000 0.985 64 E CA 1.140 57.588 56.400 0.080 0.000 0.801 64 E CB -0.330 29.413 29.700 0.071 0.000 0.750 64 E HN 0.331 nan 8.360 nan 0.000 0.452 65 S N 0.501 116.220 115.700 0.033 0.000 2.345 65 S HA -0.144 4.326 4.470 -0.000 0.000 0.220 65 S C 1.740 176.348 174.600 0.014 0.000 1.031 65 S CA 1.485 59.697 58.200 0.020 0.000 0.996 65 S CB -0.296 62.903 63.200 -0.003 0.000 0.882 65 S HN 0.328 nan 8.310 nan 0.000 0.445 66 D N 0.596 121.008 120.400 0.020 0.000 2.178 66 D HA -0.109 4.531 4.640 -0.000 0.000 0.202 66 D C 0.919 177.179 176.300 -0.066 0.000 0.974 66 D CA 0.923 54.891 54.000 -0.054 0.000 0.841 66 D CB -0.336 40.383 40.800 -0.134 0.000 0.953 66 D HN 0.398 nan 8.370 nan 0.000 0.478 67 D N 0.462 120.845 120.400 -0.029 0.000 2.351 67 D HA -0.077 4.563 4.640 -0.000 0.000 0.216 67 D C 1.238 177.562 176.300 0.040 0.000 0.968 67 D CA 0.195 54.172 54.000 -0.039 0.000 0.899 67 D CB -0.024 40.669 40.800 -0.177 0.000 0.907 67 D HN 0.065 nan 8.370 nan 0.000 0.514 68 S N 0.018 115.743 115.700 0.041 0.000 2.731 68 S HA -0.033 4.437 4.470 -0.000 0.000 0.249 68 S C 1.587 176.199 174.600 0.021 0.000 1.390 68 S CA -0.539 57.686 58.200 0.042 0.000 0.964 68 S CB 0.330 63.545 63.200 0.026 0.000 0.965 68 S HN 0.181 nan 8.310 nan 0.000 0.579 69 L N 1.670 122.901 121.223 0.012 0.000 1.991 69 L HA -0.307 4.033 4.340 -0.000 0.000 0.221 69 L C 1.945 178.815 176.870 -0.001 0.000 1.079 69 L CA 2.651 57.495 54.840 0.007 0.000 0.778 69 L CB -0.841 41.216 42.059 -0.002 0.000 0.893 69 L HN 0.749 nan 8.230 nan 0.000 0.437 70 N N -0.867 117.825 118.700 -0.013 0.000 2.084 70 N HA -0.191 4.548 4.740 -0.000 0.000 0.190 70 N C 1.758 177.255 175.510 -0.021 0.000 1.030 70 N CA 1.743 54.781 53.050 -0.020 0.000 0.849 70 N CB -0.187 38.283 38.487 -0.027 0.000 1.012 70 N HN 0.298 nan 8.380 nan 0.000 0.423 71 R N 0.497 120.982 120.500 -0.026 0.000 2.115 71 R HA 0.070 4.410 4.340 -0.000 0.000 0.226 71 R C 2.092 178.391 176.300 -0.002 0.000 1.100 71 R CA 0.457 56.538 56.100 -0.032 0.000 0.980 71 R CB -0.438 29.827 30.300 -0.059 0.000 0.875 71 R HN 0.220 nan 8.270 nan 0.000 0.445 72 L N 0.204 121.449 121.223 0.037 0.000 2.046 72 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 72 L C 2.334 179.245 176.870 0.068 0.000 1.077 72 L CA 1.429 56.333 54.840 0.107 0.000 0.747 72 L CB -0.360 41.760 42.059 0.102 0.000 0.896 72 L HN 0.294 nan 8.230 nan 0.000 0.432 73 A N -0.893 121.936 122.820 0.016 0.000 1.902 73 A HA -0.309 4.011 4.320 -0.000 0.000 0.217 73 A C 2.193 179.757 177.584 -0.033 0.000 1.181 73 A CA 1.934 53.963 52.037 -0.013 0.000 0.623 73 A CB -0.642 18.346 19.000 -0.021 0.000 0.818 73 A HN 0.604 nan 8.150 nan 0.000 0.443 74 Q N -0.533 119.246 119.800 -0.036 0.000 2.084 74 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 74 Q C 2.064 178.013 176.000 -0.084 0.000 0.978 74 Q CA 1.716 57.484 55.803 -0.058 0.000 0.844 74 Q CB -0.200 28.513 28.738 -0.043 0.000 0.898 74 Q HN 0.636 nan 8.270 nan 0.000 0.426 75 N N 0.602 119.279 118.700 -0.038 0.000 2.188 75 N HA -0.158 4.582 4.740 -0.000 0.000 0.184 75 N C 1.328 176.827 175.510 -0.018 0.000 1.018 75 N CA 1.436 54.478 53.050 -0.013 0.000 0.858 75 N CB -0.298 38.243 38.487 0.090 0.000 0.989 75 N HN 0.302 nan 8.380 nan 0.000 0.426 76 D N -0.309 120.089 120.400 -0.004 0.000 2.123 76 D HA -0.074 4.566 4.640 -0.000 0.000 0.196 76 D C 1.792 178.043 176.300 -0.082 0.000 0.992 76 D CA 1.456 55.437 54.000 -0.031 0.000 0.833 76 D CB -0.644 40.140 40.800 -0.026 0.000 0.954 76 D HN 0.365 nan 8.370 nan 0.000 0.455 77 G N 0.691 109.420 108.800 -0.118 0.000 2.408 77 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 77 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 77 G C 1.774 176.463 174.900 -0.352 0.000 1.150 77 G CA 0.652 45.664 45.100 -0.148 0.000 0.776 77 G HN 0.393 nan 8.290 nan 0.000 0.542 78 L N -0.439 120.444 121.223 -0.567 0.000 2.012 78 L HA -0.040 4.300 4.340 -0.000 0.000 0.210 78 L C 2.643 179.221 176.870 -0.487 0.000 1.073 78 L CA 1.275 55.514 54.840 -1.001 0.000 0.748 78 L CB -0.172 41.596 42.059 -0.486 0.000 0.891 78 L HN 0.237 nan 8.230 nan 0.000 0.431 79 L N -0.238 120.879 121.223 -0.177 0.000 2.156 79 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 79 L C 1.831 178.708 176.870 0.012 0.000 1.095 79 L CA 1.590 56.405 54.840 -0.042 0.000 0.770 79 L CB -0.457 41.592 42.059 -0.017 0.000 0.914 79 L HN 0.255 nan 8.230 nan 0.000 0.439 80 K N -1.516 118.885 120.400 0.003 0.000 2.522 80 K HA 0.256 4.576 4.320 -0.000 0.000 0.258 80 K C -0.363 176.321 176.600 0.141 0.000 0.981 80 K CA -0.745 55.573 56.287 0.051 0.000 1.491 80 K CB 0.428 32.936 32.500 0.014 0.000 2.722 80 K HN -0.023 nan 8.250 nan 0.000 0.934 81 N N -0.505 118.270 118.700 0.125 0.000 2.362 81 N HA 0.350 5.090 4.740 -0.000 0.000 0.299 81 N C -0.482 175.102 175.510 0.123 0.000 1.170 81 N CA -0.383 52.783 53.050 0.194 0.000 0.825 81 N CB 2.122 40.670 38.487 0.102 0.000 1.299 81 N HN 0.280 nan 8.380 nan 0.000 0.502 82 V N -1.093 118.922 119.914 0.167 0.000 3.184 82 V HA 0.207 4.327 4.120 -0.000 0.000 0.214 82 V C -0.248 175.682 176.094 -0.275 0.000 1.570 82 V CA 0.140 62.373 62.300 -0.112 0.000 1.160 82 V CB 0.669 32.503 31.823 0.018 0.000 1.098 82 V HN 0.667 nan 8.190 nan 0.000 0.483 83 W N -1.050 120.335 121.300 0.142 0.000 5.420 83 W HA 0.520 5.180 4.660 0.000 0.000 0.158 83 W C 0.510 176.925 176.519 -0.174 0.000 1.406 83 W CA 0.983 58.306 57.345 -0.037 0.000 1.857 83 W CB 0.642 30.058 29.460 -0.072 0.000 0.541 83 W HN 0.158 nan 8.180 nan 0.000 1.113 84 S N -0.817 114.688 115.700 -0.325 0.000 2.560 84 S HA 0.543 5.013 4.470 -0.000 0.000 0.283 84 S C -1.285 172.749 174.600 -0.943 0.000 1.141 84 S CA -0.191 57.775 58.200 -0.390 0.000 0.902 84 S CB 0.796 63.890 63.200 -0.177 0.000 1.104 84 S HN 0.043 nan 8.310 nan 0.000 0.454 85 Y N 2.136 122.480 120.300 0.074 0.000 2.898 85 Y HA 0.489 5.039 4.550 -0.000 0.000 0.123 85 Y C 1.866 177.794 175.900 0.047 0.000 0.900 85 Y CA 0.559 58.697 58.100 0.064 0.000 1.879 85 Y CB -0.131 38.367 38.460 0.064 0.000 1.237 85 Y HN 0.596 nan 8.280 nan 0.000 0.256 86 S N -1.434 114.378 115.700 0.187 0.000 3.624 86 S HA 0.276 4.746 4.470 -0.000 0.000 0.244 86 S C -0.075 174.579 174.600 0.089 0.000 1.115 86 S CA 0.196 58.483 58.200 0.146 0.000 0.820 86 S CB 1.147 64.444 63.200 0.162 0.000 0.964 86 S HN 0.359 nan 8.310 nan 0.000 0.508 87 R N 0.000 120.549 120.500 0.082 0.000 2.786 87 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 87 R CA 0.000 56.133 56.100 0.055 0.000 0.921 87 R CB 0.000 30.326 30.300 0.043 0.000 0.687 87 R HN 0.000 nan 8.270 nan 0.000 0.535