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 1kw4_1_A DATA FIRST_RESID 10 DATA SEQUENCE DRPPISSWSV DDVSNFIREL PGCQDYVDDF IQQEIDGQAL LRLKEKHLVN DATA SEQUENCE AXGXKLGPAL KIVAKVESIK 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 10 D HA 0.000 nan 4.640 nan 0.000 0.000 10 D C 0.000 176.323 176.300 0.039 0.000 0.000 10 D CA 0.000 54.019 54.000 0.032 0.000 0.000 10 D CB 0.000 40.825 40.800 0.042 0.000 0.000 11 R N 0.707 121.252 120.500 0.076 0.000 2.548 11 R HA 0.547 4.885 4.340 -0.002 0.000 0.280 11 R C -2.419 173.994 176.300 0.189 0.000 1.061 11 R CA -1.370 54.808 56.100 0.129 0.000 0.915 11 R CB 2.171 32.611 30.300 0.232 0.000 1.210 11 R HN 0.099 nan 8.270 nan 0.000 0.442 12 P HA 0.300 nan 4.420 nan 0.000 0.279 12 P C -2.628 174.843 177.300 0.285 0.000 1.282 12 P CA -1.563 61.668 63.100 0.219 0.000 0.788 12 P CB -0.091 31.726 31.700 0.195 0.000 1.139 13 P HA 0.126 nan 4.420 nan 0.000 0.266 13 P C 1.221 178.348 177.300 -0.289 0.000 1.195 13 P CA 0.215 63.284 63.100 -0.051 0.000 0.768 13 P CB 0.195 31.865 31.700 -0.051 0.000 0.838 14 I N 1.520 121.681 120.570 -0.682 0.000 2.264 14 I HA -0.305 3.864 4.170 -0.002 0.000 0.248 14 I C 2.094 177.752 176.117 -0.766 0.000 1.111 14 I CA 2.061 62.499 61.300 -1.437 0.000 1.382 14 I CB -0.674 36.615 38.000 -1.185 0.000 1.060 14 I HN 0.409 nan 8.210 nan 0.000 0.418 15 S N 0.177 115.646 115.700 -0.384 0.000 2.465 15 S HA -0.164 4.304 4.470 -0.002 0.000 0.241 15 S C 1.892 176.439 174.600 -0.088 0.000 1.000 15 S CA 1.255 59.338 58.200 -0.194 0.000 0.964 15 S CB -0.645 62.479 63.200 -0.127 0.000 0.763 15 S HN 0.597 nan 8.310 nan 0.000 0.512 16 S N -1.149 114.524 115.700 -0.045 0.000 2.548 16 S HA 0.189 4.658 4.470 -0.002 0.000 0.215 16 S C 0.015 174.754 174.600 0.232 0.000 0.976 16 S CA -0.828 57.425 58.200 0.089 0.000 0.908 16 S CB -0.520 62.746 63.200 0.110 0.000 0.781 16 S HN 0.530 nan 8.310 nan 0.000 0.519 17 W N 4.319 125.598 121.300 -0.035 0.000 2.210 17 W HA 0.500 5.159 4.660 -0.001 0.000 0.330 17 W C 1.076 177.589 176.519 -0.011 0.000 1.334 17 W CA -1.450 55.876 57.345 -0.032 0.000 1.227 17 W CB -0.077 29.346 29.460 -0.063 0.000 1.178 17 W HN 0.330 nan 8.180 nan 0.000 0.560 18 S N 0.717 116.537 115.700 0.200 0.000 2.686 18 S HA 0.321 4.790 4.470 -0.002 0.000 0.270 18 S C 0.790 175.470 174.600 0.133 0.000 1.194 18 S CA -0.720 57.555 58.200 0.125 0.000 0.990 18 S CB 0.990 64.232 63.200 0.070 0.000 1.029 18 S HN 0.248 nan 8.310 nan 0.000 0.560 19 V N 1.217 121.196 119.914 0.107 0.000 2.343 19 V HA -0.149 3.970 4.120 -0.002 0.000 0.247 19 V C 2.163 178.319 176.094 0.103 0.000 1.051 19 V CA 2.238 64.610 62.300 0.120 0.000 1.036 19 V CB -1.040 30.842 31.823 0.098 0.000 0.654 19 V HN 0.814 nan 8.190 nan 0.000 0.451 20 D N -0.085 120.353 120.400 0.063 0.000 2.144 20 D HA -0.150 4.489 4.640 -0.002 0.000 0.199 20 D C 1.928 178.229 176.300 0.001 0.000 0.984 20 D CA 1.263 55.282 54.000 0.033 0.000 0.834 20 D CB -0.334 40.474 40.800 0.014 0.000 0.955 20 D HN 0.421 nan 8.370 nan 0.000 0.465 21 D N 0.104 120.491 120.400 -0.021 0.000 2.117 21 D HA -0.098 4.541 4.640 -0.002 0.000 0.197 21 D C 2.291 178.522 176.300 -0.115 0.000 0.987 21 D CA 0.453 54.364 54.000 -0.149 0.000 0.829 21 D CB -0.250 40.411 40.800 -0.232 0.000 0.961 21 D HN 0.072 nan 8.370 nan 0.000 0.460 22 V N 1.523 121.488 119.914 0.085 0.000 2.407 22 V HA -0.237 3.882 4.120 -0.002 0.000 0.248 22 V C 2.670 178.835 176.094 0.119 0.000 1.055 22 V CA 1.964 64.390 62.300 0.209 0.000 1.049 22 V CB -0.661 31.338 31.823 0.293 0.000 0.662 22 V HN 0.275 nan 8.190 nan 0.000 0.455 23 S N 0.374 116.121 115.700 0.078 0.000 2.399 23 S HA -0.219 4.249 4.470 -0.002 0.000 0.231 23 S C 1.794 176.388 174.600 -0.010 0.000 1.022 23 S CA 1.604 59.828 58.200 0.040 0.000 0.983 23 S CB -0.585 62.657 63.200 0.069 0.000 0.803 23 S HN 0.634 nan 8.310 nan 0.000 0.480 24 N N 0.698 119.386 118.700 -0.021 0.000 2.216 24 N HA 0.022 4.761 4.740 -0.002 0.000 0.183 24 N C 1.372 176.856 175.510 -0.043 0.000 1.017 24 N CA 1.144 54.164 53.050 -0.050 0.000 0.861 24 N CB -0.510 37.928 38.487 -0.081 0.000 0.986 24 N HN 0.549 nan 8.380 nan 0.000 0.428 25 F N 2.287 122.121 119.950 -0.193 0.000 2.102 25 F HA -0.097 4.428 4.527 -0.002 0.000 0.298 25 F C 2.039 177.765 175.800 -0.123 0.000 1.105 25 F CA 1.042 58.944 58.000 -0.163 0.000 1.239 25 F CB -0.207 38.720 39.000 -0.121 0.000 0.991 25 F HN -0.138 nan 8.300 nan 0.000 0.474 26 I N 0.639 121.057 120.570 -0.255 0.000 2.252 26 I HA -0.222 3.947 4.170 -0.002 0.000 0.245 26 I C 2.479 178.443 176.117 -0.255 0.000 1.102 26 I CA 1.272 62.332 61.300 -0.400 0.000 1.385 26 I CB -1.430 36.279 38.000 -0.485 0.000 1.064 26 I HN 0.169 nan 8.210 nan 0.000 0.414 27 R N 1.822 122.228 120.500 -0.157 0.000 2.127 27 R HA -0.179 4.159 4.340 -0.002 0.000 0.238 27 R C 1.821 178.051 176.300 -0.117 0.000 1.134 27 R CA 1.599 57.638 56.100 -0.101 0.000 0.975 27 R CB -0.330 29.930 30.300 -0.066 0.000 0.865 27 R HN 0.442 nan 8.270 nan 0.000 0.447 28 E N -0.516 119.589 120.200 -0.158 0.000 2.478 28 E HA 0.064 4.412 4.350 -0.002 0.000 0.194 28 E C -0.243 176.250 176.600 -0.178 0.000 1.045 28 E CA -0.206 56.108 56.400 -0.142 0.000 0.868 28 E CB 0.212 29.842 29.700 -0.116 0.000 0.885 28 E HN 0.257 nan 8.360 nan 0.000 0.505 29 L N 3.910 124.978 121.223 -0.259 0.000 2.313 29 L HA 0.184 4.523 4.340 -0.002 0.000 0.282 29 L C -1.990 174.803 176.870 -0.128 0.000 1.092 29 L CA -2.118 52.574 54.840 -0.245 0.000 0.831 29 L CB 0.451 42.290 42.059 -0.366 0.000 1.159 29 L HN -0.150 nan 8.230 nan 0.000 0.442 30 P HA -0.052 nan 4.420 nan 0.000 0.258 30 P C 0.711 177.998 177.300 -0.022 0.000 1.172 30 P CA 0.725 63.798 63.100 -0.045 0.000 0.762 30 P CB 0.668 32.348 31.700 -0.033 0.000 0.764 31 G N 2.447 111.243 108.800 -0.007 0.000 2.162 31 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.260 31 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.260 31 G C 0.602 175.548 174.900 0.077 0.000 0.976 31 G CA 0.129 45.245 45.100 0.026 0.000 0.655 31 G HN 0.575 nan 8.290 nan 0.000 0.533 32 C N 0.669 120.004 119.300 0.059 0.000 3.183 32 C HA 0.264 4.722 4.460 -0.002 0.000 0.285 32 C C 2.491 177.555 174.990 0.123 0.000 1.313 32 C CA 0.664 59.779 59.018 0.162 0.000 1.711 32 C CB -0.103 27.669 27.740 0.053 0.000 2.135 32 C HN 0.819 nan 8.230 nan 0.000 0.651 33 Q N 1.333 121.142 119.800 0.016 0.000 2.234 33 Q HA -0.206 4.132 4.340 -0.002 0.000 0.206 33 Q C 0.719 176.691 176.000 -0.047 0.000 0.980 33 Q CA 1.815 57.606 55.803 -0.019 0.000 0.869 33 Q CB -0.376 28.339 28.738 -0.037 0.000 0.912 33 Q HN 0.505 nan 8.270 nan 0.000 0.436 34 D N -0.135 120.177 120.400 -0.146 0.000 2.371 34 D HA -0.086 4.552 4.640 -0.002 0.000 0.221 34 D C 0.370 176.444 176.300 -0.377 0.000 0.986 34 D CA 0.751 54.567 54.000 -0.307 0.000 0.899 34 D CB 0.066 40.579 40.800 -0.478 0.000 0.902 34 D HN 0.473 nan 8.370 nan 0.000 0.530 35 Y N -0.420 119.935 120.300 0.092 0.000 2.467 35 Y HA 0.098 4.647 4.550 -0.002 0.000 0.250 35 Y C 2.087 178.145 175.900 0.264 0.000 1.155 35 Y CA -0.256 57.955 58.100 0.186 0.000 1.249 35 Y CB 0.095 38.720 38.460 0.275 0.000 1.146 35 Y HN -0.217 nan 8.280 nan 0.000 0.524 36 V N 0.219 120.271 119.914 0.230 0.000 2.287 36 V HA -0.311 3.807 4.120 -0.002 0.000 0.248 36 V C 1.734 177.957 176.094 0.214 0.000 1.053 36 V CA 2.297 64.708 62.300 0.185 0.000 1.027 36 V CB -0.275 31.590 31.823 0.070 0.000 0.646 36 V HN 0.355 nan 8.190 nan 0.000 0.447 37 D N -0.224 120.264 120.400 0.147 0.000 2.178 37 D HA -0.143 4.495 4.640 -0.002 0.000 0.201 37 D C 1.911 178.295 176.300 0.140 0.000 0.980 37 D CA 1.191 55.261 54.000 0.117 0.000 0.842 37 D CB -0.333 40.507 40.800 0.066 0.000 0.948 37 D HN 0.473 nan 8.370 nan 0.000 0.472 38 D N -0.170 120.340 120.400 0.183 0.000 2.117 38 D HA -0.115 4.523 4.640 -0.002 0.000 0.198 38 D C 1.992 178.332 176.300 0.066 0.000 0.982 38 D CA 0.536 54.608 54.000 0.119 0.000 0.828 38 D CB -0.374 40.512 40.800 0.144 0.000 0.967 38 D HN 0.228 nan 8.370 nan 0.000 0.464 39 F N 1.073 121.084 119.950 0.102 0.000 2.171 39 F HA -0.054 4.472 4.527 -0.002 0.000 0.300 39 F C 2.458 178.302 175.800 0.073 0.000 1.090 39 F CA 0.594 58.649 58.000 0.092 0.000 1.293 39 F CB -0.334 38.736 39.000 0.116 0.000 1.013 39 F HN -0.089 nan 8.300 nan 0.000 0.486 40 I N -0.490 120.222 120.570 0.237 0.000 2.202 40 I HA -0.307 3.862 4.170 -0.002 0.000 0.242 40 I C 2.532 178.702 176.117 0.089 0.000 1.091 40 I CA 1.385 62.772 61.300 0.145 0.000 1.368 40 I CB -0.570 37.498 38.000 0.113 0.000 1.058 40 I HN 0.181 nan 8.210 nan 0.000 0.410 41 Q N 0.569 120.411 119.800 0.070 0.000 2.124 41 Q HA -0.230 4.108 4.340 -0.002 0.000 0.202 41 Q C 1.818 177.827 176.000 0.016 0.000 0.977 41 Q CA 1.276 57.101 55.803 0.037 0.000 0.850 41 Q CB 0.161 28.917 28.738 0.030 0.000 0.901 41 Q HN 0.440 nan 8.270 nan 0.000 0.429 42 Q N 0.409 120.208 119.800 -0.002 0.000 2.403 42 Q HA 0.004 4.343 4.340 -0.002 0.000 0.203 42 Q C -0.653 175.343 176.000 -0.006 0.000 0.932 42 Q CA 0.354 56.138 55.803 -0.032 0.000 0.945 42 Q CB 0.455 29.131 28.738 -0.103 0.000 1.045 42 Q HN 0.457 nan 8.270 nan 0.000 0.511 43 E N 0.884 121.104 120.200 0.033 0.000 2.252 43 E HA -0.193 4.156 4.350 -0.002 0.000 0.218 43 E C -0.546 176.094 176.600 0.067 0.000 1.253 43 E CA 0.087 56.519 56.400 0.053 0.000 0.705 43 E CB -1.078 28.642 29.700 0.032 0.000 1.172 43 E HN 0.249 nan 8.360 nan 0.000 0.369 44 I N 2.697 123.335 120.570 0.113 0.000 2.347 44 I HA 0.067 4.236 4.170 -0.002 0.000 0.294 44 I C 1.050 177.284 176.117 0.195 0.000 1.090 44 I CA -0.027 61.367 61.300 0.156 0.000 1.314 44 I CB -0.198 37.963 38.000 0.269 0.000 1.423 44 I HN 0.187 nan 8.210 nan 0.000 0.503 45 D N 4.512 124.994 120.400 0.137 0.000 2.564 45 D HA 0.281 4.919 4.640 -0.002 0.000 0.273 45 D C 1.302 177.681 176.300 0.132 0.000 1.192 45 D CA -0.556 53.531 54.000 0.144 0.000 1.080 45 D CB 0.297 41.158 40.800 0.102 0.000 1.160 45 D HN 0.395 nan 8.370 nan 0.000 0.607 46 G N -0.926 107.950 108.800 0.126 0.000 2.440 46 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.218 46 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.218 46 G C 1.278 176.127 174.900 -0.085 0.000 1.154 46 G CA 0.665 45.755 45.100 -0.018 0.000 0.767 46 G HN 0.392 nan 8.290 nan 0.000 0.552 47 Q N 0.351 120.126 119.800 -0.041 0.000 2.124 47 Q HA -0.064 4.274 4.340 -0.002 0.000 0.202 47 Q C 2.981 178.964 176.000 -0.028 0.000 0.977 47 Q CA 1.485 57.260 55.803 -0.047 0.000 0.850 47 Q CB -0.510 28.212 28.738 -0.025 0.000 0.901 47 Q HN 0.486 nan 8.270 nan 0.000 0.429 48 A N 0.679 123.501 122.820 0.003 0.000 1.929 48 A HA -0.127 4.192 4.320 -0.002 0.000 0.216 48 A C 2.116 179.722 177.584 0.035 0.000 1.176 48 A CA 0.955 53.000 52.037 0.013 0.000 0.628 48 A CB -0.560 18.456 19.000 0.027 0.000 0.816 48 A HN 0.317 nan 8.150 nan 0.000 0.444 49 L N -0.083 121.174 121.223 0.057 0.000 2.079 49 L HA -0.112 4.226 4.340 -0.002 0.000 0.210 49 L C 2.154 179.034 176.870 0.016 0.000 1.081 49 L CA 1.627 56.518 54.840 0.084 0.000 0.752 49 L CB -0.458 41.639 42.059 0.063 0.000 0.896 49 L HN 0.400 nan 8.230 nan 0.000 0.433 50 L N -0.970 120.221 121.223 -0.053 0.000 2.265 50 L HA -0.129 4.209 4.340 -0.002 0.000 0.215 50 L C 2.264 179.126 176.870 -0.013 0.000 1.117 50 L CA 0.585 55.385 54.840 -0.067 0.000 0.782 50 L CB -0.476 41.519 42.059 -0.107 0.000 0.914 50 L HN 0.232 nan 8.230 nan 0.000 0.441 51 R N -0.309 120.199 120.500 0.013 0.000 2.280 51 R HA 0.231 4.570 4.340 -0.002 0.000 0.195 51 R C 0.522 176.893 176.300 0.119 0.000 0.935 51 R CA -0.005 56.122 56.100 0.045 0.000 1.033 51 R CB -0.187 30.125 30.300 0.021 0.000 0.964 51 R HN 0.278 nan 8.270 nan 0.000 0.489 52 L N 2.490 123.789 121.223 0.125 0.000 2.534 52 L HA 0.004 4.342 4.340 -0.002 0.000 0.271 52 L C 0.395 177.367 176.870 0.170 0.000 1.178 52 L CA 0.754 55.718 54.840 0.207 0.000 0.907 52 L CB 0.310 42.473 42.059 0.173 0.000 1.164 52 L HN -0.142 nan 8.230 nan 0.000 0.482 53 K N 2.268 122.769 120.400 0.168 0.000 2.211 53 K HA 0.160 4.479 4.320 -0.002 0.000 0.237 53 K C 0.765 177.319 176.600 -0.076 0.000 1.002 53 K CA -0.871 55.385 56.287 -0.051 0.000 0.885 53 K CB 1.550 33.903 32.500 -0.245 0.000 1.136 53 K HN 0.415 nan 8.250 nan 0.000 0.448 54 E N 2.544 122.699 120.200 -0.074 0.000 2.130 54 E HA -0.269 4.080 4.350 -0.002 0.000 0.196 54 E C 1.419 177.968 176.600 -0.084 0.000 0.998 54 E CA 1.967 58.333 56.400 -0.055 0.000 0.806 54 E CB 0.139 29.812 29.700 -0.045 0.000 0.738 54 E HN 0.638 nan 8.360 nan 0.000 0.459 55 K N -0.578 119.723 120.400 -0.164 0.000 2.063 55 K HA -0.190 4.128 4.320 -0.002 0.000 0.208 55 K C 2.029 178.573 176.600 -0.094 0.000 1.048 55 K CA 1.945 58.136 56.287 -0.161 0.000 0.928 55 K CB -0.705 31.654 32.500 -0.234 0.000 0.713 55 K HN 0.311 nan 8.250 nan 0.000 0.442 56 H N 0.631 119.685 119.070 -0.026 0.000 2.357 56 H HA 0.021 4.575 4.556 -0.003 0.000 0.301 56 H C 2.194 177.485 175.328 -0.061 0.000 1.082 56 H CA 1.356 57.380 56.048 -0.040 0.000 1.342 56 H CB -0.019 29.721 29.762 -0.037 0.000 1.389 56 H HN 0.037 nan 8.280 nan 0.000 0.511 57 L N -0.060 121.197 121.223 0.055 0.000 2.005 57 L HA -0.160 4.179 4.340 -0.002 0.000 0.207 57 L C 2.392 179.230 176.870 -0.053 0.000 1.072 57 L CA 0.821 55.645 54.840 -0.026 0.000 0.744 57 L CB -0.332 41.715 42.059 -0.019 0.000 0.895 57 L HN 0.147 nan 8.230 nan 0.000 0.433 58 V N -0.058 119.834 119.914 -0.037 0.000 2.283 58 V HA -0.205 3.914 4.120 -0.002 0.000 0.243 58 V C 2.207 178.293 176.094 -0.013 0.000 1.039 58 V CA 1.759 64.040 62.300 -0.032 0.000 1.016 58 V CB -0.603 31.204 31.823 -0.026 0.000 0.650 58 V HN 0.446 nan 8.190 nan 0.000 0.449 59 N N 0.479 119.176 118.700 -0.004 0.000 2.083 59 N HA 0.031 4.769 4.740 -0.002 0.000 0.190 59 N C 1.077 176.595 175.510 0.013 0.000 1.047 59 N CA 1.246 54.300 53.050 0.007 0.000 0.845 59 N CB -0.455 38.039 38.487 0.011 0.000 1.025 59 N HN 0.468 nan 8.380 nan 0.000 0.428 65 L N 2.107 123.335 121.223 0.009 0.000 2.079 65 L HA -0.080 4.259 4.340 -0.002 0.000 0.210 65 L C 1.812 178.683 176.870 0.002 0.000 1.081 65 L CA 2.765 57.603 54.840 -0.002 0.000 0.752 65 L CB -0.652 41.408 42.059 0.003 0.000 0.896 65 L HN 0.954 nan 8.230 nan 0.000 0.433 66 G N -0.508 108.302 108.800 0.017 0.000 2.480 66 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.216 66 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.216 66 G C -0.557 174.354 174.900 0.018 0.000 1.200 66 G CA 0.922 46.035 45.100 0.021 0.000 0.782 66 G HN 0.363 nan 8.290 nan 0.000 0.554 67 P HA -0.029 nan 4.420 nan 0.000 0.215 67 P C 2.224 179.508 177.300 -0.025 0.000 1.153 67 P CA 1.969 65.079 63.100 0.016 0.000 0.853 67 P CB -0.151 31.582 31.700 0.056 0.000 0.788 68 A N -0.608 122.180 122.820 -0.054 0.000 1.908 68 A HA -0.183 4.136 4.320 -0.002 0.000 0.218 68 A C 2.204 179.791 177.584 0.005 0.000 1.181 68 A CA 1.528 53.545 52.037 -0.034 0.000 0.627 68 A CB -1.679 17.291 19.000 -0.049 0.000 0.818 68 A HN 0.114 nan 8.150 nan 0.000 0.445 69 L N -0.998 120.227 121.223 0.003 0.000 2.083 69 L HA -0.199 4.140 4.340 -0.002 0.000 0.209 69 L C 2.562 179.445 176.870 0.022 0.000 1.083 69 L CA 1.751 56.597 54.840 0.011 0.000 0.752 69 L CB -0.405 41.659 42.059 0.007 0.000 0.899 69 L HN 0.339 nan 8.230 nan 0.000 0.433 70 K N 0.152 120.562 120.400 0.018 0.000 2.097 70 K HA -0.112 4.206 4.320 -0.002 0.000 0.205 70 K C 2.017 178.638 176.600 0.034 0.000 1.050 70 K CA 1.214 57.512 56.287 0.018 0.000 0.938 70 K CB -0.122 32.379 32.500 0.002 0.000 0.718 70 K HN 0.220 nan 8.250 nan 0.000 0.442 71 I N 0.344 120.940 120.570 0.044 0.000 2.202 71 I HA -0.265 3.904 4.170 -0.002 0.000 0.242 71 I C 2.109 178.313 176.117 0.144 0.000 1.091 71 I CA 1.004 62.364 61.300 0.100 0.000 1.368 71 I CB -0.259 37.816 38.000 0.125 0.000 1.058 71 I HN -0.072 nan 8.210 nan 0.000 0.410 72 V N 1.153 121.128 119.914 0.100 0.000 2.332 72 V HA -0.319 3.800 4.120 -0.002 0.000 0.248 72 V C 2.706 178.843 176.094 0.072 0.000 1.055 72 V CA 2.079 64.428 62.300 0.082 0.000 1.038 72 V CB -1.067 30.785 31.823 0.049 0.000 0.651 72 V HN 0.506 nan 8.190 nan 0.000 0.450 73 A N -0.113 122.745 122.820 0.063 0.000 1.898 73 A HA -0.240 4.078 4.320 -0.002 0.000 0.216 73 A C 2.230 179.861 177.584 0.078 0.000 1.181 73 A CA 2.191 54.261 52.037 0.054 0.000 0.620 73 A CB -0.470 18.554 19.000 0.040 0.000 0.819 73 A HN 0.457 nan 8.150 nan 0.000 0.442 74 K N -0.103 120.368 120.400 0.119 0.000 2.057 74 K HA -0.048 4.270 4.320 -0.002 0.000 0.207 74 K C 1.686 178.402 176.600 0.193 0.000 1.049 74 K CA 1.745 58.142 56.287 0.182 0.000 0.931 74 K CB -0.678 31.980 32.500 0.264 0.000 0.714 74 K HN 0.184 nan 8.250 nan 0.000 0.440 75 V N 1.409 121.430 119.914 0.178 0.000 2.343 75 V HA -0.237 3.882 4.120 -0.002 0.000 0.247 75 V C 2.006 178.098 176.094 -0.003 0.000 1.051 75 V CA 2.136 64.463 62.300 0.044 0.000 1.036 75 V CB -0.484 31.352 31.823 0.022 0.000 0.654 75 V HN 0.408 nan 8.190 nan 0.000 0.451 76 E N 0.761 120.974 120.200 0.022 0.000 2.077 76 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 76 E C 2.385 178.989 176.600 0.006 0.000 0.989 76 E CA 1.679 58.082 56.400 0.005 0.000 0.800 76 E CB -0.278 29.430 29.700 0.014 0.000 0.746 76 E HN 0.762 nan 8.360 nan 0.000 0.452 77 S N 0.866 116.583 115.700 0.029 0.000 2.383 77 S HA -0.126 4.343 4.470 -0.002 0.000 0.227 77 S C 2.078 176.693 174.600 0.024 0.000 1.026 77 S CA 0.712 58.931 58.200 0.031 0.000 0.981 77 S CB -0.423 62.806 63.200 0.050 0.000 0.818 77 S HN 0.166 nan 8.310 nan 0.000 0.472 78 I N 1.438 122.022 120.570 0.024 0.000 2.193 78 I HA -0.025 4.144 4.170 -0.002 0.000 0.240 78 I C 1.869 177.962 176.117 -0.041 0.000 1.084 78 I CA 0.798 62.102 61.300 0.005 0.000 1.365 78 I CB -0.329 37.669 38.000 -0.005 0.000 1.064 78 I HN 0.300 nan 8.210 nan 0.000 0.410 79 K N 0.000 120.356 120.400 -0.074 0.000 2.780 79 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 79 K CA 0.000 56.234 56.287 -0.088 0.000 0.838 79 K CB 0.000 32.442 32.500 -0.097 0.000 1.064 79 K HN 0.000 nan 8.250 nan 0.000 0.543