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 2w2w_1_L DATA FIRST_RESID 7 DATA SEQUENCE KQQGELXXXX XXXXXXXXHF CAIADAKLSF SDXXXXXXXX XXXXXSLCRG DATA SEQUENCE ILDLNTYNVV KAPQGKNQKS FVFILXXXXX XXXXVEFATD KVEELFEWFQ DATA SEQUENCE SIREITWK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.537 176.600 -0.106 0.000 0.988 7 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 7 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 8 Q N 2.121 121.833 119.800 -0.146 0.000 2.278 8 Q HA 0.625 4.966 4.340 0.001 0.000 0.257 8 Q C -0.457 175.376 176.000 -0.279 0.000 0.928 8 Q CA -0.208 55.406 55.803 -0.316 0.000 0.932 8 Q CB 1.224 29.710 28.738 -0.421 0.000 1.221 8 Q HN 0.789 nan 8.270 nan 0.000 0.434 9 Q N 2.434 122.030 119.800 -0.339 0.000 2.574 9 Q HA 0.618 4.958 4.340 0.001 0.000 0.265 9 Q C -1.704 174.249 176.000 -0.078 0.000 0.975 9 Q CA -0.040 55.679 55.803 -0.140 0.000 0.923 9 Q CB 0.939 29.651 28.738 -0.044 0.000 1.518 9 Q HN 0.836 nan 8.270 nan 0.000 0.401 10 G N 1.823 110.635 108.800 0.020 0.000 2.340 10 G HA2 0.345 4.305 3.960 0.001 0.000 0.299 10 G HA3 0.345 4.305 3.960 0.001 0.000 0.299 10 G C -1.637 173.339 174.900 0.128 0.000 1.291 10 G CA -0.140 45.036 45.100 0.126 0.000 0.841 10 G HN 0.837 nan 8.290 nan 0.000 0.500 11 E N -0.604 119.739 120.200 0.239 0.000 2.343 11 E HA 0.697 5.047 4.350 0.001 0.000 0.269 11 E C -0.483 176.234 176.600 0.196 0.000 1.047 11 E CA -0.569 55.967 56.400 0.226 0.000 0.874 11 E CB 1.299 31.142 29.700 0.239 0.000 1.033 11 E HN 0.486 nan 8.360 nan 0.000 0.409 26 F N 3.031 123.122 119.950 0.236 0.000 2.420 26 F HA 0.468 4.995 4.527 0.001 0.000 0.352 26 F C -0.400 175.527 175.800 0.212 0.000 1.108 26 F CA -0.066 58.051 58.000 0.194 0.000 1.162 26 F CB 0.401 39.483 39.000 0.137 0.000 1.118 26 F HN 0.462 nan 8.300 nan 0.000 0.510 27 C N 4.440 123.408 119.300 -0.552 0.000 2.779 27 C HA 0.986 5.446 4.460 0.001 0.000 0.314 27 C C -0.201 174.553 174.990 -0.394 0.000 1.231 27 C CA -0.685 58.142 59.018 -0.318 0.000 1.652 27 C CB 0.809 28.383 27.740 -0.276 0.000 2.198 27 C HN 1.095 nan 8.230 nan 0.000 0.483 28 A N 1.120 123.896 122.820 -0.074 0.000 2.594 28 A HA 0.880 5.201 4.320 0.001 0.000 0.295 28 A C -1.538 176.117 177.584 0.119 0.000 1.071 28 A CA -0.353 51.711 52.037 0.044 0.000 0.685 28 A CB 0.886 19.927 19.000 0.069 0.000 1.285 28 A HN 0.794 nan 8.150 nan 0.000 0.405 29 I N 1.481 122.124 120.570 0.122 0.000 2.411 29 I HA 0.578 4.748 4.170 0.001 0.000 0.284 29 I C 0.197 176.352 176.117 0.063 0.000 1.012 29 I CA -0.291 61.070 61.300 0.102 0.000 1.119 29 I CB 1.685 39.755 38.000 0.117 0.000 1.261 29 I HN 0.802 nan 8.210 nan 0.000 0.448 30 A N 4.281 127.139 122.820 0.064 0.000 2.371 30 A HA 0.737 5.057 4.320 0.001 0.000 0.311 30 A C -0.215 177.399 177.584 0.049 0.000 1.068 30 A CA -0.291 51.776 52.037 0.051 0.000 0.744 30 A CB 1.185 20.218 19.000 0.055 0.000 1.239 30 A HN 0.815 nan 8.150 nan 0.000 0.435 31 D N 0.585 121.009 120.400 0.039 0.000 3.927 31 D HA -0.274 4.366 4.640 0.001 0.000 0.142 31 D C 0.879 177.206 176.300 0.044 0.000 0.830 31 D CA 3.058 57.081 54.000 0.038 0.000 1.091 31 D CB -0.862 39.961 40.800 0.039 0.000 0.495 31 D HN 1.425 nan 8.370 nan 0.000 0.489 32 A N -0.164 122.687 122.820 0.051 0.000 2.701 32 A HA 0.608 4.929 4.320 0.001 0.000 0.297 32 A C 0.177 177.807 177.584 0.078 0.000 1.197 32 A CA 0.887 52.961 52.037 0.061 0.000 0.963 32 A CB -0.086 18.948 19.000 0.057 0.000 1.175 32 A HN 0.591 nan 8.150 nan 0.000 0.531 33 K N 0.206 120.653 120.400 0.077 0.000 2.378 33 K HA 0.761 5.082 4.320 0.001 0.000 0.252 33 K C -1.152 175.505 176.600 0.094 0.000 0.931 33 K CA -0.453 55.889 56.287 0.092 0.000 0.794 33 K CB 1.426 33.977 32.500 0.085 0.000 1.181 33 K HN 0.508 nan 8.250 nan 0.000 0.425 34 L N 2.862 124.148 121.223 0.104 0.000 2.298 34 L HA 0.542 4.882 4.340 0.001 0.000 0.284 34 L C 0.097 177.061 176.870 0.156 0.000 1.013 34 L CA -0.594 54.300 54.840 0.090 0.000 0.824 34 L CB 1.638 43.706 42.059 0.015 0.000 1.221 34 L HN 0.951 nan 8.230 nan 0.000 0.418 35 S N 4.098 119.883 115.700 0.143 0.000 2.549 35 S HA 0.740 5.210 4.470 0.001 0.000 0.297 35 S C -0.692 174.054 174.600 0.244 0.000 1.115 35 S CA -0.651 57.647 58.200 0.162 0.000 1.059 35 S CB 1.622 64.883 63.200 0.102 0.000 1.046 35 S HN 0.492 nan 8.310 nan 0.000 0.506 36 F N -0.143 119.865 119.950 0.097 0.000 2.569 36 F HA 0.789 5.317 4.527 0.002 0.000 0.312 36 F C -0.098 175.823 175.800 0.202 0.000 1.109 36 F CA -0.943 57.141 58.000 0.140 0.000 0.919 36 F CB 1.089 40.168 39.000 0.132 0.000 1.211 36 F HN 0.739 nan 8.300 nan 0.000 0.446 37 S N 1.226 117.105 115.700 0.298 0.000 2.671 37 S HA 0.412 4.882 4.470 0.001 0.000 0.272 37 S C -0.364 174.380 174.600 0.240 0.000 1.174 37 S CA -0.734 57.577 58.200 0.184 0.000 1.004 37 S CB 0.893 64.228 63.200 0.224 0.000 1.077 37 S HN 0.708 nan 8.310 nan 0.000 0.553 53 L N 2.626 123.851 121.223 0.004 0.000 2.629 53 L HA 0.583 4.924 4.340 0.001 0.000 0.230 53 L C 0.101 177.004 176.870 0.055 0.000 1.151 53 L CA 0.344 55.205 54.840 0.035 0.000 0.924 53 L CB 0.224 42.286 42.059 0.006 0.000 1.137 53 L HN 0.679 nan 8.230 nan 0.000 0.457 54 C N -0.393 118.901 119.300 -0.009 0.000 2.971 54 C HA 0.240 4.700 4.460 0.001 0.000 0.239 54 C C 1.563 176.454 174.990 -0.165 0.000 1.647 54 C CA -0.704 58.274 59.018 -0.067 0.000 1.088 54 C CB -0.384 27.342 27.740 -0.023 0.000 1.982 54 C HN 0.682 nan 8.230 nan 0.000 0.643 55 R N 1.117 121.473 120.500 -0.239 0.000 2.285 55 R HA 0.265 4.606 4.340 0.001 0.000 0.213 55 R C 0.761 176.808 176.300 -0.422 0.000 1.068 55 R CA 1.669 57.617 56.100 -0.254 0.000 1.004 55 R CB 0.053 30.259 30.300 -0.157 0.000 0.873 55 R HN 0.676 nan 8.270 nan 0.000 0.467 56 G N -0.680 107.679 108.800 -0.735 0.000 2.667 56 G HA2 0.513 4.474 3.960 0.001 0.000 0.294 56 G HA3 0.513 4.474 3.960 0.001 0.000 0.294 56 G C -1.663 173.026 174.900 -0.351 0.000 1.467 56 G CA -0.753 43.967 45.100 -0.634 0.000 0.852 56 G HN 0.073 nan 8.290 nan 0.000 0.521 57 I N 0.901 121.471 120.570 0.000 0.000 2.569 57 I HA 0.410 4.581 4.170 0.001 0.000 0.290 57 I C -0.768 175.470 176.117 0.203 0.000 1.088 57 I CA -0.712 60.655 61.300 0.113 0.000 1.047 57 I CB 2.347 40.386 38.000 0.065 0.000 1.237 57 I HN 0.176 nan 8.210 nan 0.000 0.421 58 L N 4.848 126.213 121.223 0.235 0.000 2.322 58 L HA 0.424 4.765 4.340 0.001 0.000 0.281 58 L C -0.462 176.546 176.870 0.229 0.000 1.014 58 L CA -0.617 54.377 54.840 0.256 0.000 0.815 58 L CB 1.672 43.834 42.059 0.171 0.000 1.247 58 L HN 0.473 nan 8.230 nan 0.000 0.421 59 D N 3.156 123.720 120.400 0.274 0.000 2.411 59 D HA 0.190 4.831 4.640 0.001 0.000 0.225 59 D C 0.974 177.443 176.300 0.281 0.000 1.156 59 D CA -0.109 54.014 54.000 0.205 0.000 0.874 59 D CB 1.160 42.037 40.800 0.129 0.000 1.034 59 D HN 0.410 nan 8.370 nan 0.000 0.502 60 L N 3.174 124.527 121.223 0.218 0.000 2.187 60 L HA -0.168 4.173 4.340 0.001 0.000 0.213 60 L C 1.869 178.843 176.870 0.173 0.000 1.100 60 L CA 0.494 55.464 54.840 0.217 0.000 0.765 60 L CB -0.330 41.805 42.059 0.127 0.000 0.904 60 L HN 0.371 nan 8.230 nan 0.000 0.437 61 N N -0.128 118.639 118.700 0.112 0.000 2.272 61 N HA -0.171 4.570 4.740 0.001 0.000 0.185 61 N C 1.964 177.491 175.510 0.028 0.000 1.014 61 N CA 2.004 55.089 53.050 0.058 0.000 0.870 61 N CB -0.288 38.221 38.487 0.035 0.000 0.975 61 N HN 0.473 nan 8.380 nan 0.000 0.433 62 T N -2.935 111.631 114.554 0.021 0.000 3.081 62 T HA 0.069 4.419 4.350 0.001 0.000 0.255 62 T C 0.649 175.230 174.700 -0.198 0.000 1.113 62 T CA 0.140 62.170 62.100 -0.116 0.000 1.082 62 T CB -0.063 68.678 68.868 -0.212 0.000 0.939 62 T HN 0.015 nan 8.240 nan 0.000 0.506 63 Y N 0.548 120.863 120.300 0.024 0.000 2.631 63 Y HA 0.629 5.180 4.550 0.001 0.000 0.328 63 Y C 0.408 176.325 175.900 0.029 0.000 1.118 63 Y CA -1.335 56.783 58.100 0.029 0.000 1.206 63 Y CB 1.564 40.053 38.460 0.049 0.000 1.337 63 Y HN 0.072 nan 8.280 nan 0.000 0.515 64 N N -0.890 117.958 118.700 0.247 0.000 2.321 64 N HA 0.639 5.379 4.740 0.001 0.000 0.290 64 N C -2.061 173.522 175.510 0.122 0.000 1.212 64 N CA -0.837 52.304 53.050 0.152 0.000 0.767 64 N CB 2.426 40.981 38.487 0.114 0.000 1.494 64 N HN 0.276 nan 8.380 nan 0.000 0.479 65 V N 0.153 120.093 119.914 0.043 0.000 2.357 65 V HA 0.646 4.766 4.120 0.001 0.000 0.284 65 V C -0.286 175.763 176.094 -0.075 0.000 1.018 65 V CA -0.686 61.589 62.300 -0.042 0.000 0.841 65 V CB 0.906 32.579 31.823 -0.249 0.000 0.991 65 V HN 0.248 nan 8.190 nan 0.000 0.437 66 V N 3.736 123.680 119.914 0.050 0.000 2.667 66 V HA 0.542 4.662 4.120 0.001 0.000 0.308 66 V C 0.107 176.335 176.094 0.224 0.000 1.048 66 V CA -0.850 61.521 62.300 0.118 0.000 0.928 66 V CB 1.917 33.806 31.823 0.109 0.000 1.004 66 V HN 0.940 nan 8.190 nan 0.000 0.444 67 K N 1.798 122.405 120.400 0.345 0.000 2.110 67 K HA 0.769 5.089 4.320 0.001 0.000 0.263 67 K C -0.399 176.310 176.600 0.182 0.000 0.975 67 K CA -0.538 55.953 56.287 0.341 0.000 0.895 67 K CB 1.575 34.283 32.500 0.346 0.000 1.060 67 K HN 0.870 nan 8.250 nan 0.000 0.448 68 A N 5.264 128.173 122.820 0.147 0.000 2.412 68 A HA 0.331 4.652 4.320 0.001 0.000 0.334 68 A C -2.135 175.493 177.584 0.074 0.000 1.419 68 A CA -1.638 50.451 52.037 0.086 0.000 0.930 68 A CB 0.514 19.546 19.000 0.054 0.000 1.149 68 A HN 0.592 nan 8.150 nan 0.000 0.515 69 P HA -0.270 nan 4.420 nan 0.000 0.213 69 P C 1.645 178.968 177.300 0.038 0.000 1.170 69 P CA 1.565 64.697 63.100 0.053 0.000 0.902 69 P CB 0.128 31.852 31.700 0.040 0.000 0.789 70 Q N 0.262 120.075 119.800 0.021 0.000 2.437 70 Q HA 0.015 4.355 4.340 0.001 0.000 0.210 70 Q C 1.041 177.029 176.000 -0.021 0.000 0.972 70 Q CA 1.550 57.353 55.803 0.000 0.000 0.903 70 Q CB -1.018 27.718 28.738 -0.002 0.000 0.967 70 Q HN 0.228 nan 8.270 nan 0.000 0.486 71 G N 0.944 109.738 108.800 -0.011 0.000 2.584 71 G HA2 -0.234 3.727 3.960 0.001 0.000 0.229 71 G HA3 -0.234 3.727 3.960 0.001 0.000 0.229 71 G C -1.079 173.801 174.900 -0.034 0.000 1.320 71 G CA -0.088 44.992 45.100 -0.034 0.000 0.891 71 G HN 0.439 nan 8.290 nan 0.000 0.573 72 K N -0.158 120.211 120.400 -0.052 0.000 2.589 72 K HA 0.350 4.670 4.320 0.001 0.000 0.265 72 K C 0.035 176.598 176.600 -0.061 0.000 0.935 72 K CA -0.301 55.955 56.287 -0.053 0.000 0.850 72 K CB 0.862 33.327 32.500 -0.057 0.000 1.372 72 K HN 0.945 nan 8.250 nan 0.000 0.420 73 N N 3.709 122.375 118.700 -0.055 0.000 2.707 73 N HA -0.230 4.510 4.740 0.001 0.000 0.253 73 N C -0.718 174.761 175.510 -0.052 0.000 0.998 73 N CA 1.724 54.742 53.050 -0.053 0.000 0.751 73 N CB -0.695 37.756 38.487 -0.060 0.000 0.920 73 N HN 0.834 nan 8.380 nan 0.000 0.539 74 Q N -4.199 115.569 119.800 -0.054 0.000 2.416 74 Q HA -0.214 4.127 4.340 0.001 0.000 0.235 74 Q C -0.603 175.356 176.000 -0.068 0.000 0.773 74 Q CA 1.235 57.005 55.803 -0.055 0.000 1.286 74 Q CB -0.612 28.102 28.738 -0.040 0.000 1.556 74 Q HN 0.319 nan 8.270 nan 0.000 0.650 75 K N -0.003 120.349 120.400 -0.079 0.000 2.244 75 K HA 0.428 4.749 4.320 0.001 0.000 0.260 75 K C 0.699 177.198 176.600 -0.167 0.000 0.951 75 K CA -0.424 55.806 56.287 -0.094 0.000 0.826 75 K CB 1.732 34.200 32.500 -0.052 0.000 1.108 75 K HN -0.070 nan 8.250 nan 0.000 0.433 76 S N 1.677 117.180 115.700 -0.327 0.000 2.387 76 S HA 0.055 4.525 4.470 0.001 0.000 0.226 76 S C 0.048 174.259 174.600 -0.648 0.000 1.026 76 S CA 0.961 58.774 58.200 -0.646 0.000 0.972 76 S CB -0.023 62.481 63.200 -1.160 0.000 0.814 76 S HN 0.429 nan 8.310 nan 0.000 0.477 77 F N 1.096 121.089 119.950 0.070 0.000 2.434 77 F HA 0.593 5.120 4.527 0.001 0.000 0.355 77 F C -0.194 175.674 175.800 0.114 0.000 1.115 77 F CA -1.308 56.755 58.000 0.106 0.000 1.010 77 F CB 1.235 40.319 39.000 0.140 0.000 1.234 77 F HN -0.153 nan 8.300 nan 0.000 0.439 78 V N 2.580 122.642 119.914 0.246 0.000 3.007 78 V HA 0.868 4.988 4.120 0.001 0.000 0.311 78 V C -1.357 174.884 176.094 0.246 0.000 1.120 78 V CA -1.110 61.282 62.300 0.153 0.000 0.980 78 V CB 2.220 34.039 31.823 -0.006 0.000 1.033 78 V HN 0.522 nan 8.190 nan 0.000 0.429 79 F N 2.715 122.738 119.950 0.122 0.000 2.579 79 F HA 0.906 5.433 4.527 0.001 0.000 0.324 79 F C -0.919 174.924 175.800 0.071 0.000 1.058 79 F CA -1.505 56.566 58.000 0.118 0.000 0.944 79 F CB 1.616 40.698 39.000 0.136 0.000 1.245 79 F HN 0.496 nan 8.300 nan 0.000 0.477 80 I N 3.214 123.865 120.570 0.135 0.000 2.498 80 I HA 0.328 4.498 4.170 0.001 0.000 0.290 80 I C -0.963 175.205 176.117 0.085 0.000 1.032 80 I CA -0.825 60.474 61.300 -0.002 0.000 1.073 80 I CB 1.869 39.859 38.000 -0.016 0.000 1.251 80 I HN 0.498 nan 8.210 nan 0.000 0.426 92 E N 4.181 123.941 120.200 -0.733 0.000 2.114 92 E HA 0.643 4.994 4.350 0.001 0.000 0.266 92 E C -1.381 174.699 176.600 -0.868 0.000 0.896 92 E CA -0.320 55.696 56.400 -0.640 0.000 0.750 92 E CB 1.858 31.333 29.700 -0.376 0.000 1.121 92 E HN 0.510 nan 8.360 nan 0.000 0.413 93 F N 1.582 121.083 119.950 -0.747 0.000 2.440 93 F HA 0.746 5.274 4.527 0.001 0.000 0.328 93 F C 0.460 175.861 175.800 -0.664 0.000 1.070 93 F CA -0.747 56.731 58.000 -0.870 0.000 1.011 93 F CB 1.657 39.754 39.000 -1.504 0.000 1.226 93 F HN 0.415 nan 8.300 nan 0.000 0.491 94 A N 0.731 123.456 122.820 -0.159 0.000 2.594 94 A HA 0.727 5.048 4.320 0.001 0.000 0.295 94 A C -0.738 176.917 177.584 0.117 0.000 1.071 94 A CA -0.507 51.530 52.037 0.001 0.000 0.685 94 A CB 1.566 20.561 19.000 -0.008 0.000 1.285 94 A HN 0.761 nan 8.150 nan 0.000 0.405 95 T N -2.012 112.686 114.554 0.241 0.000 2.907 95 T HA 0.539 4.890 4.350 0.001 0.000 0.290 95 T C -0.234 174.653 174.700 0.311 0.000 1.066 95 T CA -0.221 62.042 62.100 0.273 0.000 1.012 95 T CB 1.612 70.684 68.868 0.341 0.000 1.184 95 T HN 0.420 nan 8.240 nan 0.000 0.522 96 D N 0.884 121.438 120.400 0.257 0.000 2.106 96 D HA 0.119 4.760 4.640 0.001 0.000 0.203 96 D C 1.054 177.538 176.300 0.307 0.000 0.977 96 D CA 1.268 55.421 54.000 0.255 0.000 0.844 96 D CB -0.061 40.843 40.800 0.173 0.000 1.002 96 D HN 0.818 nan 8.370 nan 0.000 0.461 97 K N 1.253 121.739 120.400 0.143 0.000 2.110 97 K HA 0.357 4.677 4.320 0.001 0.000 0.263 97 K C 0.812 177.189 176.600 -0.370 0.000 0.975 97 K CA -0.205 56.054 56.287 -0.045 0.000 0.895 97 K CB 1.304 33.789 32.500 -0.026 0.000 1.060 97 K HN -0.054 nan 8.250 nan 0.000 0.448 98 V N 1.350 120.722 119.914 -0.904 0.000 2.392 98 V HA -0.240 3.880 4.120 0.001 0.000 0.249 98 V C 2.222 178.147 176.094 -0.282 0.000 1.059 98 V CA 2.814 64.483 62.300 -1.052 0.000 1.051 98 V CB -0.404 30.851 31.823 -0.946 0.000 0.658 98 V HN 0.992 nan 8.190 nan 0.000 0.455 99 E N -0.020 120.051 120.200 -0.215 0.000 2.118 99 E HA -0.313 4.037 4.350 0.001 0.000 0.195 99 E C 1.932 178.539 176.600 0.013 0.000 0.992 99 E CA 1.964 58.298 56.400 -0.109 0.000 0.804 99 E CB -0.536 29.084 29.700 -0.133 0.000 0.741 99 E HN 0.808 nan 8.360 nan 0.000 0.458 100 E N 0.980 121.191 120.200 0.018 0.000 2.031 100 E HA -0.165 4.185 4.350 0.001 0.000 0.193 100 E C 2.191 178.919 176.600 0.213 0.000 0.994 100 E CA 1.049 57.508 56.400 0.098 0.000 0.800 100 E CB -0.277 29.525 29.700 0.170 0.000 0.752 100 E HN 0.107 nan 8.360 nan 0.000 0.447 101 L N 0.567 121.930 121.223 0.234 0.000 2.034 101 L HA -0.236 4.104 4.340 0.001 0.000 0.217 101 L C 1.979 178.956 176.870 0.178 0.000 1.077 101 L CA 1.792 56.800 54.840 0.281 0.000 0.769 101 L CB -0.648 41.563 42.059 0.253 0.000 0.890 101 L HN 0.095 nan 8.230 nan 0.000 0.435 102 F N -0.368 119.576 119.950 -0.011 0.000 2.333 102 F HA -0.166 4.362 4.527 0.001 0.000 0.300 102 F C 2.574 178.354 175.800 -0.035 0.000 1.083 102 F CA 1.720 59.684 58.000 -0.061 0.000 1.395 102 F CB 0.008 38.937 39.000 -0.119 0.000 1.056 102 F HN 0.326 nan 8.300 nan 0.000 0.529 103 E N -1.900 118.355 120.200 0.092 0.000 2.389 103 E HA -0.084 4.266 4.350 0.001 0.000 0.199 103 E C 1.805 178.324 176.600 -0.135 0.000 0.978 103 E CA 0.070 56.442 56.400 -0.046 0.000 0.912 103 E CB -0.095 29.522 29.700 -0.139 0.000 0.907 103 E HN 0.465 nan 8.360 nan 0.000 0.494 104 W N -0.185 121.018 121.300 -0.160 0.000 2.467 104 W HA -0.070 4.590 4.660 0.000 0.000 0.275 104 W C 1.847 178.044 176.519 -0.537 0.000 1.239 104 W CA 0.321 57.439 57.345 -0.378 0.000 1.266 104 W CB 0.017 29.183 29.460 -0.490 0.000 1.112 104 W HN 0.131 nan 8.180 nan 0.000 0.576 105 F N 0.523 120.287 119.950 -0.309 0.000 2.234 105 F HA -0.194 4.334 4.527 0.001 0.000 0.296 105 F C 2.482 178.152 175.800 -0.217 0.000 1.089 105 F CA 1.219 59.021 58.000 -0.329 0.000 1.343 105 F CB -0.151 38.660 39.000 -0.316 0.000 1.040 105 F HN -0.266 nan 8.300 nan 0.000 0.498 106 Q N 0.367 120.253 119.800 0.144 0.000 1.994 106 Q HA -0.124 4.216 4.340 0.001 0.000 0.198 106 Q C 2.471 178.453 176.000 -0.030 0.000 0.976 106 Q CA 1.777 57.623 55.803 0.071 0.000 0.828 106 Q CB -0.799 27.968 28.738 0.048 0.000 0.894 106 Q HN 0.337 nan 8.270 nan 0.000 0.432 107 S N 1.160 116.822 115.700 -0.062 0.000 2.359 107 S HA -0.158 4.312 4.470 0.001 0.000 0.223 107 S C 2.083 176.654 174.600 -0.049 0.000 1.039 107 S CA 1.349 59.507 58.200 -0.069 0.000 1.042 107 S CB -0.389 62.740 63.200 -0.118 0.000 0.915 107 S HN 0.319 nan 8.310 nan 0.000 0.439 108 I N 0.608 121.132 120.570 -0.077 0.000 2.226 108 I HA -0.158 4.013 4.170 0.001 0.000 0.245 108 I C 2.750 178.826 176.117 -0.068 0.000 1.100 108 I CA 1.160 62.414 61.300 -0.075 0.000 1.374 108 I CB -0.256 37.656 38.000 -0.147 0.000 1.057 108 I HN 0.162 nan 8.210 nan 0.000 0.413 109 R N 0.954 121.370 120.500 -0.140 0.000 2.119 109 R HA -0.094 4.247 4.340 0.001 0.000 0.222 109 R C 2.129 178.440 176.300 0.019 0.000 1.088 109 R CA 1.225 57.270 56.100 -0.093 0.000 0.984 109 R CB -0.149 29.977 30.300 -0.289 0.000 0.884 109 R HN 0.376 nan 8.270 nan 0.000 0.447 110 E N 0.439 120.636 120.200 -0.006 0.000 2.520 110 E HA -0.058 4.293 4.350 0.001 0.000 0.201 110 E C 1.236 177.872 176.600 0.060 0.000 1.122 110 E CA 0.775 57.194 56.400 0.032 0.000 0.896 110 E CB -0.506 29.196 29.700 0.004 0.000 0.891 110 E HN 0.460 nan 8.360 nan 0.000 0.533 111 I N -1.658 118.958 120.570 0.076 0.000 4.866 111 I HA -0.029 4.142 4.170 0.001 0.000 0.325 111 I C 2.427 178.603 176.117 0.099 0.000 1.240 111 I CA 1.099 62.444 61.300 0.075 0.000 1.355 111 I CB 1.093 39.123 38.000 0.050 0.000 1.395 111 I HN 0.365 nan 8.210 nan 0.000 0.479 112 T N -2.809 111.827 114.554 0.137 0.000 3.067 112 T HA -0.062 4.289 4.350 0.001 0.000 0.261 112 T C 0.753 175.540 174.700 0.144 0.000 1.110 112 T CA 0.389 62.571 62.100 0.138 0.000 1.113 112 T CB -0.268 68.692 68.868 0.154 0.000 0.917 112 T HN 0.304 nan 8.240 nan 0.000 0.499 113 W N 2.783 124.074 121.300 -0.015 0.000 3.015 113 W HA 0.631 5.291 4.660 0.001 0.000 0.429 113 W C 0.967 177.484 176.519 -0.003 0.000 0.976 113 W CA -0.014 57.327 57.345 -0.007 0.000 2.086 113 W CB -0.620 28.835 29.460 -0.007 0.000 1.125 113 W HN 0.627 nan 8.180 nan 0.000 0.721 114 K N 0.000 120.487 120.400 0.144 0.000 2.780 114 K HA 0.000 4.321 4.320 0.001 0.000 0.191 114 K CA 0.000 56.342 56.287 0.091 0.000 0.838 114 K CB 0.000 32.540 32.500 0.067 0.000 1.064 114 K HN 0.000 nan 8.250 nan 0.000 0.543