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 3gwy_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLKSIEVVAA VIRLGEKYLC VQRXXXXXXX XXFRYEFPGG KVEEGESLQE DATA SEQUENCE ALQREIMEEM DYVIEVGEKL LTVHHTYPDF EITMHAFLCH PVGQRYVLKE DATA SEQUENCE HIAAQWLSTR EMAILDWAEA DKPIVRKISE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.662 174.600 0.103 0.000 1.055 0 S CA 0.000 58.243 58.200 0.072 0.000 1.107 0 S CB 0.000 63.303 63.200 0.171 0.000 0.593 1 L N 3.122 124.488 121.223 0.239 0.000 2.477 1 L HA 0.303 4.644 4.340 0.001 0.000 0.272 1 L C 1.151 178.126 176.870 0.175 0.000 1.157 1 L CA -0.493 54.488 54.840 0.235 0.000 0.889 1 L CB 0.330 42.586 42.059 0.327 0.000 1.158 1 L HN 0.717 nan 8.230 nan 0.000 0.473 2 K N 1.474 121.941 120.400 0.112 0.000 2.097 2 K HA -0.037 4.283 4.320 0.001 0.000 0.205 2 K C 0.586 177.254 176.600 0.112 0.000 1.050 2 K CA 0.716 57.053 56.287 0.082 0.000 0.938 2 K CB -0.133 32.403 32.500 0.060 0.000 0.718 2 K HN 0.628 nan 8.250 nan 0.000 0.442 3 S N -0.623 115.159 115.700 0.137 0.000 2.547 3 S HA 0.600 5.071 4.470 0.001 0.000 0.270 3 S C -1.170 173.519 174.600 0.148 0.000 1.150 3 S CA -1.178 57.111 58.200 0.150 0.000 0.850 3 S CB 1.016 64.289 63.200 0.123 0.000 1.118 3 S HN 0.090 nan 8.310 nan 0.000 0.461 4 I N 1.919 122.578 120.570 0.149 0.000 2.418 4 I HA 0.448 4.619 4.170 0.001 0.000 0.287 4 I C -0.701 175.491 176.117 0.124 0.000 1.008 4 I CA -0.445 60.921 61.300 0.110 0.000 1.104 4 I CB 1.795 39.838 38.000 0.071 0.000 1.264 4 I HN 0.584 nan 8.210 nan 0.000 0.438 5 E N 6.458 126.733 120.200 0.125 0.000 2.158 5 E HA 0.516 4.867 4.350 0.001 0.000 0.271 5 E C -0.944 175.752 176.600 0.160 0.000 0.911 5 E CA -0.620 55.890 56.400 0.182 0.000 0.767 5 E CB 2.892 32.689 29.700 0.162 0.000 1.120 5 E HN 0.184 nan 8.360 nan 0.000 0.405 6 V N 2.492 122.525 119.914 0.198 0.000 2.628 6 V HA 0.426 4.546 4.120 0.001 0.000 0.306 6 V C 0.040 176.268 176.094 0.223 0.000 1.045 6 V CA -0.945 61.450 62.300 0.158 0.000 0.905 6 V CB 1.937 33.828 31.823 0.114 0.000 0.997 6 V HN 0.510 nan 8.190 nan 0.000 0.436 7 V N 1.362 121.382 119.914 0.177 0.000 2.628 7 V HA 1.035 5.155 4.120 0.001 0.000 0.306 7 V C -0.120 176.076 176.094 0.170 0.000 1.045 7 V CA -0.797 61.628 62.300 0.209 0.000 0.905 7 V CB 1.481 33.398 31.823 0.157 0.000 0.997 7 V HN 1.114 nan 8.190 nan 0.000 0.436 8 A N 2.999 125.931 122.820 0.187 0.000 2.371 8 A HA 0.975 5.296 4.320 0.001 0.000 0.311 8 A C -0.081 177.580 177.584 0.128 0.000 1.068 8 A CA -0.296 51.828 52.037 0.144 0.000 0.744 8 A CB 1.641 20.703 19.000 0.104 0.000 1.239 8 A HN 2.146 nan 8.150 nan 0.000 0.435 9 A N 1.612 124.502 122.820 0.117 0.000 2.260 9 A HA 0.602 4.923 4.320 0.001 0.000 0.314 9 A C -0.542 177.077 177.584 0.058 0.000 1.257 9 A CA -0.376 51.711 52.037 0.083 0.000 0.871 9 A CB 0.463 19.506 19.000 0.073 0.000 1.166 9 A HN 1.154 nan 8.150 nan 0.000 0.522 10 V N 5.204 125.101 119.914 -0.030 0.000 2.277 10 V HA 0.231 4.352 4.120 0.001 0.000 0.269 10 V C -0.223 175.944 176.094 0.122 0.000 1.036 10 V CA 0.074 62.344 62.300 -0.049 0.000 0.821 10 V CB 0.038 31.708 31.823 -0.256 0.000 1.052 10 V HN 0.710 nan 8.190 nan 0.000 0.462 11 I N 5.126 125.830 120.570 0.224 0.000 2.304 11 I HA 0.492 4.663 4.170 0.001 0.000 0.291 11 I C 0.411 176.729 176.117 0.335 0.000 1.018 11 I CA -0.186 61.239 61.300 0.208 0.000 1.260 11 I CB 0.919 39.027 38.000 0.180 0.000 1.390 11 I HN 0.454 nan 8.210 nan 0.000 0.475 12 R N 7.090 127.729 120.500 0.231 0.000 2.514 12 R HA 0.739 5.080 4.340 0.001 0.000 0.301 12 R C -1.549 174.826 176.300 0.125 0.000 0.962 12 R CA -0.667 55.477 56.100 0.074 0.000 0.882 12 R CB 1.357 31.592 30.300 -0.109 0.000 1.143 12 R HN 0.621 nan 8.270 nan 0.000 0.452 13 L N 4.557 125.809 121.223 0.049 0.000 2.441 13 L HA 0.386 4.727 4.340 0.001 0.000 0.270 13 L C 0.604 177.396 176.870 -0.131 0.000 0.973 13 L CA -0.246 54.536 54.840 -0.096 0.000 0.842 13 L CB 1.882 43.740 42.059 -0.335 0.000 1.239 13 L HN 1.079 nan 8.230 nan 0.000 0.406 14 G N 3.300 112.041 108.800 -0.099 0.000 2.556 14 G HA2 -0.340 3.621 3.960 0.001 0.000 0.283 14 G HA3 -0.340 3.621 3.960 0.001 0.000 0.283 14 G C 0.500 175.344 174.900 -0.093 0.000 1.177 14 G CA 0.644 45.695 45.100 -0.081 0.000 0.978 14 G HN 0.917 nan 8.290 nan 0.000 0.554 15 E N 0.718 120.881 120.200 -0.062 0.000 2.465 15 E HA 0.289 4.640 4.350 0.001 0.000 0.191 15 E C 0.479 177.036 176.600 -0.071 0.000 1.053 15 E CA 0.238 56.611 56.400 -0.044 0.000 0.869 15 E CB 0.061 29.778 29.700 0.027 0.000 0.977 15 E HN 0.466 nan 8.360 nan 0.000 0.483 16 K N 0.921 121.261 120.400 -0.099 0.000 2.207 16 K HA 0.339 4.659 4.320 0.001 0.000 0.255 16 K C -1.300 175.333 176.600 0.054 0.000 0.941 16 K CA -0.793 55.543 56.287 0.081 0.000 0.825 16 K CB 1.442 34.090 32.500 0.246 0.000 1.119 16 K HN -0.002 nan 8.250 nan 0.000 0.430 17 Y N 0.777 121.311 120.300 0.390 0.000 2.393 17 Y HA 0.249 4.798 4.550 -0.001 0.000 0.341 17 Y C -0.108 175.850 175.900 0.096 0.000 0.988 17 Y CA -1.141 57.155 58.100 0.327 0.000 1.078 17 Y CB 1.426 40.071 38.460 0.309 0.000 1.203 17 Y HN 0.390 nan 8.280 nan 0.000 0.453 18 L N 4.179 125.341 121.223 -0.102 0.000 2.456 18 L HA 0.322 4.662 4.340 0.001 0.000 0.277 18 L C -0.983 175.787 176.870 -0.168 0.000 1.124 18 L CA -0.026 54.424 54.840 -0.650 0.000 0.880 18 L CB -0.758 40.700 42.059 -1.002 0.000 1.192 18 L HN 0.713 nan 8.230 nan 0.000 0.463 19 C N 5.150 124.345 119.300 -0.176 0.000 2.379 19 C HA 0.723 5.183 4.460 0.001 0.000 0.323 19 C C 0.093 175.031 174.990 -0.086 0.000 1.262 19 C CA -1.165 57.803 59.018 -0.083 0.000 1.581 19 C CB 0.904 28.631 27.740 -0.021 0.000 2.221 19 C HN 0.694 nan 8.230 nan 0.000 0.497 20 V N 1.833 121.684 119.914 -0.104 0.000 2.667 20 V HA 0.659 4.780 4.120 0.001 0.000 0.308 20 V C -0.672 175.255 176.094 -0.279 0.000 1.048 20 V CA -0.457 61.757 62.300 -0.143 0.000 0.928 20 V CB 1.734 33.493 31.823 -0.106 0.000 1.004 20 V HN 0.936 nan 8.190 nan 0.000 0.444 21 Q N 3.522 123.093 119.800 -0.382 0.000 2.401 21 Q HA 0.520 4.861 4.340 0.001 0.000 0.260 21 Q C -0.285 175.502 176.000 -0.354 0.000 1.034 21 Q CA -0.693 54.782 55.803 -0.547 0.000 0.737 21 Q CB 1.280 29.497 28.738 -0.868 0.000 1.227 21 Q HN 1.019 nan 8.270 nan 0.000 0.488 33 R N 0.321 120.841 120.500 0.034 0.000 2.608 33 R HA 0.542 4.882 4.340 0.001 0.000 0.255 33 R C -1.465 174.697 176.300 -0.231 0.000 1.086 33 R CA -0.992 55.067 56.100 -0.067 0.000 1.125 33 R CB 1.055 31.354 30.300 -0.001 0.000 1.193 33 R HN 0.506 nan 8.270 nan 0.000 0.553 34 Y N 0.732 120.797 120.300 -0.391 0.000 2.335 34 Y HA 0.181 4.731 4.550 0.000 0.000 0.323 34 Y C 0.548 176.187 175.900 -0.435 0.000 1.224 34 Y CA 0.111 57.800 58.100 -0.685 0.000 1.241 34 Y CB 1.220 38.762 38.460 -1.530 0.000 1.235 34 Y HN 0.547 nan 8.280 nan 0.000 0.492 35 E N 0.778 120.885 120.200 -0.155 0.000 2.445 35 E HA 0.436 4.787 4.350 0.001 0.000 0.279 35 E C -1.943 174.695 176.600 0.064 0.000 1.018 35 E CA -0.938 55.552 56.400 0.150 0.000 0.816 35 E CB 1.394 31.181 29.700 0.145 0.000 1.356 35 E HN 0.347 nan 8.360 nan 0.000 0.462 36 F N 1.377 121.535 119.950 0.345 0.000 2.384 36 F HA 0.359 4.885 4.527 -0.001 0.000 0.338 36 F C -1.746 174.124 175.800 0.117 0.000 1.103 36 F CA -1.778 56.344 58.000 0.205 0.000 1.157 36 F CB 0.926 40.009 39.000 0.138 0.000 1.167 36 F HN 0.228 nan 8.300 nan 0.000 0.529 37 P HA 0.435 nan 4.420 nan 0.000 0.275 37 P C -0.128 177.264 177.300 0.153 0.000 1.228 37 P CA 0.042 63.232 63.100 0.150 0.000 0.786 37 P CB 1.536 33.297 31.700 0.103 0.000 0.927 38 G N -0.344 108.524 108.800 0.114 0.000 2.404 38 G HA2 0.544 4.504 3.960 0.001 0.000 0.253 38 G HA3 0.544 4.504 3.960 0.001 0.000 0.253 38 G C -0.816 174.132 174.900 0.080 0.000 1.253 38 G CA 0.235 45.395 45.100 0.101 0.000 0.917 38 G HN 0.832 nan 8.290 nan 0.000 0.480 39 G N -1.248 107.599 108.800 0.079 0.000 2.333 39 G HA2 0.527 4.487 3.960 0.001 0.000 0.288 39 G HA3 0.527 4.487 3.960 0.001 0.000 0.288 39 G C -1.576 173.361 174.900 0.062 0.000 1.286 39 G CA -0.392 44.745 45.100 0.061 0.000 0.865 39 G HN 0.680 nan 8.290 nan 0.000 0.506 40 K N -0.306 120.122 120.400 0.046 0.000 2.118 40 K HA 0.623 4.944 4.320 0.001 0.000 0.267 40 K C -0.279 176.344 176.600 0.038 0.000 0.991 40 K CA -0.682 55.634 56.287 0.047 0.000 0.916 40 K CB 2.364 34.884 32.500 0.033 0.000 1.041 40 K HN 0.264 nan 8.250 nan 0.000 0.455 41 V N 3.281 123.220 119.914 0.042 0.000 2.530 41 V HA 0.052 4.173 4.120 0.001 0.000 0.282 41 V C 0.295 176.402 176.094 0.021 0.000 1.048 41 V CA -0.480 61.834 62.300 0.022 0.000 0.997 41 V CB 0.804 32.636 31.823 0.015 0.000 0.987 41 V HN 0.650 nan 8.190 nan 0.000 0.477 42 E N 3.482 123.689 120.200 0.011 0.000 2.319 42 E HA 0.227 4.578 4.350 0.001 0.000 0.268 42 E C -0.014 176.593 176.600 0.011 0.000 1.050 42 E CA -0.659 55.749 56.400 0.013 0.000 0.878 42 E CB 0.722 30.428 29.700 0.009 0.000 1.066 42 E HN 0.676 nan 8.360 nan 0.000 0.406 43 E N 0.485 120.695 120.200 0.016 0.000 2.415 43 E HA 0.246 4.597 4.350 0.001 0.000 0.260 43 E C 0.803 177.408 176.600 0.009 0.000 1.016 43 E CA 0.278 56.688 56.400 0.016 0.000 0.924 43 E CB 0.216 29.929 29.700 0.021 0.000 0.961 43 E HN 0.766 nan 8.360 nan 0.000 0.459 44 G N 3.026 111.830 108.800 0.006 0.000 2.201 44 G HA2 -0.228 3.733 3.960 0.001 0.000 0.212 44 G HA3 -0.228 3.733 3.960 0.001 0.000 0.212 44 G C -0.027 174.869 174.900 -0.006 0.000 0.994 44 G CA -0.159 44.942 45.100 0.001 0.000 0.644 44 G HN 0.480 nan 8.290 nan 0.000 0.508 45 E N 1.071 121.264 120.200 -0.011 0.000 2.214 45 E HA 0.555 4.906 4.350 0.001 0.000 0.274 45 E C 0.636 177.216 176.600 -0.033 0.000 0.977 45 E CA 0.025 56.412 56.400 -0.023 0.000 0.827 45 E CB 1.541 31.227 29.700 -0.024 0.000 1.130 45 E HN 0.416 nan 8.360 nan 0.000 0.394 46 S N 2.048 117.720 115.700 -0.047 0.000 2.624 46 S HA 0.138 4.609 4.470 0.001 0.000 0.263 46 S C 1.229 175.771 174.600 -0.097 0.000 1.287 46 S CA -0.534 57.627 58.200 -0.065 0.000 0.990 46 S CB 0.508 63.669 63.200 -0.065 0.000 0.950 46 S HN 0.557 nan 8.310 nan 0.000 0.561 47 L N 0.718 121.864 121.223 -0.127 0.000 2.046 47 L HA -0.155 4.185 4.340 0.001 0.000 0.208 47 L C 2.914 179.611 176.870 -0.289 0.000 1.077 47 L CA 1.414 56.153 54.840 -0.169 0.000 0.747 47 L CB -0.758 41.217 42.059 -0.140 0.000 0.896 47 L HN 0.694 nan 8.230 nan 0.000 0.432 48 Q N 0.197 119.774 119.800 -0.371 0.000 2.079 48 Q HA -0.217 4.124 4.340 0.001 0.000 0.200 48 Q C 2.109 177.965 176.000 -0.240 0.000 0.974 48 Q CA 1.795 57.339 55.803 -0.431 0.000 0.840 48 Q CB -0.202 28.316 28.738 -0.366 0.000 0.898 48 Q HN 0.627 nan 8.270 nan 0.000 0.430 49 E N 0.103 120.209 120.200 -0.156 0.000 2.152 49 E HA -0.100 4.251 4.350 0.001 0.000 0.192 49 E C 1.870 178.422 176.600 -0.080 0.000 0.983 49 E CA 0.905 57.246 56.400 -0.099 0.000 0.818 49 E CB -0.243 29.417 29.700 -0.068 0.000 0.758 49 E HN 0.273 nan 8.360 nan 0.000 0.467 50 A N 1.593 124.363 122.820 -0.084 0.000 1.902 50 A HA -0.136 4.185 4.320 0.001 0.000 0.217 50 A C 2.208 179.762 177.584 -0.050 0.000 1.181 50 A CA 1.353 53.358 52.037 -0.053 0.000 0.623 50 A CB -0.553 18.421 19.000 -0.043 0.000 0.818 50 A HN 0.323 nan 8.150 nan 0.000 0.443 51 L N -0.512 120.657 121.223 -0.091 0.000 2.072 51 L HA -0.091 4.250 4.340 0.001 0.000 0.205 51 L C 2.426 179.261 176.870 -0.059 0.000 1.079 51 L CA 2.125 56.921 54.840 -0.073 0.000 0.752 51 L CB -0.788 41.190 42.059 -0.135 0.000 0.906 51 L HN 0.487 nan 8.230 nan 0.000 0.436 52 Q N -0.884 118.866 119.800 -0.083 0.000 2.084 52 Q HA -0.231 4.109 4.340 0.001 0.000 0.202 52 Q C 2.369 178.355 176.000 -0.023 0.000 0.978 52 Q CA 1.738 57.507 55.803 -0.057 0.000 0.844 52 Q CB -0.191 28.506 28.738 -0.068 0.000 0.898 52 Q HN 0.439 nan 8.270 nan 0.000 0.426 53 R N 0.583 121.070 120.500 -0.022 0.000 2.073 53 R HA -0.162 4.178 4.340 0.001 0.000 0.234 53 R C 1.778 178.084 176.300 0.010 0.000 1.134 53 R CA 1.311 57.408 56.100 -0.004 0.000 0.952 53 R CB 0.028 30.323 30.300 -0.008 0.000 0.850 53 R HN 0.195 nan 8.270 nan 0.000 0.433 54 E N 0.581 120.786 120.200 0.009 0.000 2.110 54 E HA -0.179 4.171 4.350 0.001 0.000 0.193 54 E C 2.014 178.639 176.600 0.041 0.000 0.988 54 E CA 0.979 57.394 56.400 0.025 0.000 0.804 54 E CB -0.039 29.678 29.700 0.028 0.000 0.745 54 E HN 0.382 nan 8.360 nan 0.000 0.458 55 I N 0.622 121.217 120.570 0.043 0.000 2.286 55 I HA -0.176 3.995 4.170 0.001 0.000 0.245 55 I C 2.346 178.524 176.117 0.102 0.000 1.104 55 I CA 0.782 62.128 61.300 0.076 0.000 1.397 55 I CB -0.888 37.148 38.000 0.061 0.000 1.072 55 I HN 0.122 nan 8.210 nan 0.000 0.417 56 M N 0.517 120.161 119.600 0.074 0.000 2.086 56 M HA -0.198 4.283 4.480 0.001 0.000 0.261 56 M C 2.190 178.531 176.300 0.068 0.000 1.067 56 M CA 1.655 57.002 55.300 0.079 0.000 1.116 56 M CB -0.912 31.719 32.600 0.050 0.000 1.348 56 M HN 0.282 nan 8.290 nan 0.000 0.407 57 E N 0.021 120.250 120.200 0.049 0.000 2.051 57 E HA -0.238 4.112 4.350 0.001 0.000 0.192 57 E C 1.789 178.414 176.600 0.041 0.000 0.991 57 E CA 1.733 58.156 56.400 0.038 0.000 0.799 57 E CB -0.135 29.581 29.700 0.027 0.000 0.748 57 E HN 0.696 nan 8.360 nan 0.000 0.449 58 E N -0.325 119.904 120.200 0.049 0.000 2.230 58 E HA -0.058 4.293 4.350 0.001 0.000 0.192 58 E C 1.590 178.226 176.600 0.059 0.000 0.987 58 E CA 0.736 57.162 56.400 0.043 0.000 0.841 58 E CB 0.193 29.915 29.700 0.037 0.000 0.783 58 E HN 0.186 nan 8.360 nan 0.000 0.481 59 M N 0.159 119.816 119.600 0.096 0.000 2.268 59 M HA 0.154 4.635 4.480 0.001 0.000 0.355 59 M C -0.696 175.701 176.300 0.162 0.000 0.938 59 M CA -0.039 55.341 55.300 0.133 0.000 1.025 59 M CB 0.830 33.533 32.600 0.171 0.000 1.773 59 M HN -0.138 nan 8.290 nan 0.000 0.613 60 D N 0.734 121.217 120.400 0.138 0.000 2.882 60 D HA -0.247 4.393 4.640 0.001 0.000 0.229 60 D C -0.684 175.759 176.300 0.238 0.000 1.167 60 D CA 1.196 55.281 54.000 0.142 0.000 0.759 60 D CB -1.274 39.582 40.800 0.093 0.000 1.088 60 D HN 0.563 nan 8.370 nan 0.000 0.425 61 Y N -0.045 120.317 120.300 0.104 0.000 2.353 61 Y HA 0.419 4.969 4.550 0.001 0.000 0.340 61 Y C 0.050 176.002 175.900 0.088 0.000 0.972 61 Y CA -1.310 56.866 58.100 0.127 0.000 1.157 61 Y CB 0.799 39.343 38.460 0.139 0.000 1.157 61 Y HN -0.285 nan 8.280 nan 0.000 0.495 62 V N 8.346 128.364 119.914 0.173 0.000 2.408 62 V HA 0.160 4.281 4.120 0.001 0.000 0.267 62 V C 0.148 176.152 176.094 -0.150 0.000 1.047 62 V CA -0.088 62.221 62.300 0.015 0.000 0.937 62 V CB 0.154 32.010 31.823 0.056 0.000 0.999 62 V HN 0.589 nan 8.190 nan 0.000 0.472 63 I N 1.228 121.702 120.570 -0.159 0.000 2.892 63 I HA 0.756 4.927 4.170 0.001 0.000 0.306 63 I C -0.434 175.632 176.117 -0.085 0.000 1.078 63 I CA -0.871 60.318 61.300 -0.184 0.000 1.032 63 I CB 2.328 40.184 38.000 -0.239 0.000 1.229 63 I HN 0.256 nan 8.210 nan 0.000 0.435 64 E N 3.268 123.441 120.200 -0.045 0.000 2.156 64 E HA 0.384 4.735 4.350 0.001 0.000 0.279 64 E C -0.961 175.625 176.600 -0.023 0.000 0.965 64 E CA -0.687 55.706 56.400 -0.011 0.000 0.789 64 E CB 2.482 32.210 29.700 0.047 0.000 1.098 64 E HN 0.496 nan 8.360 nan 0.000 0.397 65 V N 3.148 123.026 119.914 -0.061 0.000 2.488 65 V HA 0.327 4.447 4.120 0.001 0.000 0.277 65 V C 1.008 177.099 176.094 -0.005 0.000 1.046 65 V CA 0.032 62.273 62.300 -0.097 0.000 0.986 65 V CB 1.038 32.710 31.823 -0.251 0.000 0.989 65 V HN 0.766 nan 8.190 nan 0.000 0.475 66 G N 3.701 112.525 108.800 0.040 0.000 3.134 66 G HA2 0.350 4.311 3.960 0.001 0.000 0.158 66 G HA3 0.350 4.311 3.960 0.001 0.000 0.158 66 G C -0.174 174.849 174.900 0.204 0.000 1.334 66 G CA -0.447 44.734 45.100 0.136 0.000 1.001 66 G HN 0.556 nan 8.290 nan 0.000 0.600 67 E N 0.843 121.146 120.200 0.172 0.000 2.373 67 E HA 0.128 4.479 4.350 0.001 0.000 0.267 67 E C -0.035 176.617 176.600 0.086 0.000 1.032 67 E CA -0.237 56.247 56.400 0.140 0.000 0.889 67 E CB 1.584 31.331 29.700 0.079 0.000 0.984 67 E HN 0.386 nan 8.360 nan 0.000 0.425 68 K N 3.366 123.738 120.400 -0.047 0.000 2.383 68 K HA 0.031 4.352 4.320 0.001 0.000 0.286 68 K C 0.830 177.257 176.600 -0.288 0.000 1.051 68 K CA -0.098 55.908 56.287 -0.469 0.000 0.974 68 K CB 0.338 32.491 32.500 -0.579 0.000 0.968 68 K HN 0.460 nan 8.250 nan 0.000 0.475 69 L N 4.373 125.409 121.223 -0.311 0.000 2.102 69 L HA 0.033 4.374 4.340 0.001 0.000 0.202 69 L C 0.342 177.085 176.870 -0.212 0.000 1.076 69 L CA 0.672 55.382 54.840 -0.217 0.000 0.761 69 L CB -0.017 41.911 42.059 -0.219 0.000 0.921 69 L HN 0.690 nan 8.230 nan 0.000 0.444 70 L N -5.443 115.625 121.223 -0.259 0.000 2.775 70 L HA 0.530 4.870 4.340 0.001 0.000 0.263 70 L C -1.157 175.564 176.870 -0.249 0.000 1.017 70 L CA -0.794 53.918 54.840 -0.214 0.000 0.891 70 L CB 1.907 43.853 42.059 -0.188 0.000 1.482 70 L HN -0.416 nan 8.230 nan 0.000 0.410 71 T N 0.700 115.121 114.554 -0.221 0.000 2.809 71 T HA 0.619 4.970 4.350 0.001 0.000 0.284 71 T C -0.539 173.959 174.700 -0.336 0.000 0.992 71 T CA -0.549 61.349 62.100 -0.337 0.000 0.957 71 T CB 1.802 70.485 68.868 -0.309 0.000 0.942 71 T HN 0.473 nan 8.240 nan 0.000 0.439 72 V N 5.374 125.042 119.914 -0.410 0.000 2.348 72 V HA 0.274 4.394 4.120 0.001 0.000 0.270 72 V C 0.285 176.044 176.094 -0.560 0.000 1.037 72 V CA -0.726 61.344 62.300 -0.383 0.000 0.872 72 V CB -0.035 31.623 31.823 -0.274 0.000 1.002 72 V HN 0.829 nan 8.190 nan 0.000 0.464 73 H N 3.616 122.434 119.070 -0.419 0.000 2.488 73 H HA 0.603 5.160 4.556 0.002 0.000 0.347 73 H C -0.840 174.093 175.328 -0.657 0.000 1.174 73 H CA -0.283 55.538 56.048 -0.379 0.000 1.307 73 H CB 1.761 31.390 29.762 -0.221 0.000 1.517 73 H HN 0.694 nan 8.280 nan 0.000 0.554 74 H N -0.994 118.002 119.070 -0.124 0.000 2.865 74 H HA 0.184 4.740 4.556 0.000 0.000 0.372 74 H C 0.227 175.385 175.328 -0.284 0.000 1.173 74 H CA -0.611 55.207 56.048 -0.384 0.000 1.147 74 H CB 1.647 30.909 29.762 -0.833 0.000 1.805 74 H HN 0.609 nan 8.280 nan 0.000 0.553 75 T N -1.699 112.741 114.554 -0.191 0.000 3.266 75 T HA 0.253 4.604 4.350 0.001 0.000 0.278 75 T C -0.238 174.498 174.700 0.060 0.000 1.010 75 T CA -0.524 61.549 62.100 -0.045 0.000 0.909 75 T CB -0.954 67.903 68.868 -0.018 0.000 1.122 75 T HN 0.420 nan 8.240 nan 0.000 0.536 76 Y N 2.190 122.564 120.300 0.124 0.000 2.620 76 Y HA 0.165 4.715 4.550 0.000 0.000 0.330 76 Y C -1.003 174.942 175.900 0.075 0.000 1.186 76 Y CA -2.406 55.752 58.100 0.097 0.000 1.467 76 Y CB 0.391 38.913 38.460 0.105 0.000 1.262 76 Y HN 0.172 nan 8.280 nan 0.000 0.550 77 P HA -0.125 nan 4.420 nan 0.000 0.217 77 P C 0.409 177.739 177.300 0.049 0.000 1.151 77 P CA 1.347 64.508 63.100 0.101 0.000 0.828 77 P CB 0.356 32.098 31.700 0.070 0.000 0.788 78 D N -2.059 118.376 120.400 0.058 0.000 2.277 78 D HA 0.107 4.747 4.640 0.001 0.000 0.209 78 D C 0.180 176.253 176.300 -0.379 0.000 0.970 78 D CA 0.760 54.679 54.000 -0.134 0.000 0.874 78 D CB 0.005 40.767 40.800 -0.065 0.000 0.982 78 D HN 0.170 nan 8.370 nan 0.000 0.504 79 F N 0.363 120.374 119.950 0.101 0.000 2.556 79 F HA 0.341 4.869 4.527 0.001 0.000 0.314 79 F C -0.055 175.832 175.800 0.144 0.000 1.106 79 F CA -1.128 56.934 58.000 0.104 0.000 0.911 79 F CB 1.868 40.917 39.000 0.083 0.000 1.190 79 F HN -0.461 nan 8.300 nan 0.000 0.448 80 E N 3.334 123.699 120.200 0.275 0.000 2.105 80 E HA 0.475 4.826 4.350 0.001 0.000 0.285 80 E C -0.919 175.811 176.600 0.217 0.000 1.055 80 E CA 0.176 56.700 56.400 0.208 0.000 0.843 80 E CB 0.610 30.398 29.700 0.146 0.000 1.067 80 E HN 0.350 nan 8.360 nan 0.000 0.398 81 I N 2.737 123.427 120.570 0.201 0.000 2.436 81 I HA 0.370 4.540 4.170 0.001 0.000 0.289 81 I C -0.445 175.790 176.117 0.196 0.000 1.010 81 I CA -0.558 60.841 61.300 0.166 0.000 1.098 81 I CB 2.219 40.283 38.000 0.107 0.000 1.266 81 I HN 0.281 nan 8.210 nan 0.000 0.434 82 T N 6.247 120.863 114.554 0.104 0.000 2.881 82 T HA 0.544 4.894 4.350 0.001 0.000 0.290 82 T C -0.631 173.979 174.700 -0.150 0.000 1.000 82 T CA -0.530 61.512 62.100 -0.096 0.000 0.978 82 T CB 1.731 70.473 68.868 -0.209 0.000 0.997 82 T HN 0.507 nan 8.240 nan 0.000 0.443 83 M N 3.236 122.677 119.600 -0.265 0.000 2.336 83 M HA 0.490 4.971 4.480 0.001 0.000 0.342 83 M C -1.396 174.652 176.300 -0.420 0.000 1.128 83 M CA -0.062 55.134 55.300 -0.174 0.000 1.016 83 M CB 1.027 33.623 32.600 -0.007 0.000 1.665 83 M HN 0.557 nan 8.290 nan 0.000 0.445 84 H N 3.849 122.899 119.070 -0.034 0.000 2.800 84 H HA 0.691 5.250 4.556 0.004 0.000 0.322 84 H C -1.234 174.042 175.328 -0.088 0.000 0.979 84 H CA -0.820 55.171 56.048 -0.096 0.000 1.277 84 H CB 1.261 31.056 29.762 0.056 0.000 1.484 84 H HN 0.933 nan 8.280 nan 0.000 0.512 85 A N 4.152 126.861 122.820 -0.185 0.000 2.292 85 A HA 0.631 4.952 4.320 0.001 0.000 0.319 85 A C -1.007 176.365 177.584 -0.354 0.000 1.206 85 A CA -0.425 51.508 52.037 -0.172 0.000 0.835 85 A CB 0.309 19.169 19.000 -0.234 0.000 1.164 85 A HN 0.507 nan 8.150 nan 0.000 0.505 86 F N 1.398 121.295 119.950 -0.089 0.000 2.520 86 F HA 0.442 4.980 4.527 0.018 0.000 0.322 86 F C -0.011 175.716 175.800 -0.123 0.000 1.103 86 F CA -0.814 57.135 58.000 -0.084 0.000 0.926 86 F CB 1.936 40.901 39.000 -0.059 0.000 1.154 86 F HN 0.446 nan 8.300 nan 0.000 0.453 87 L N 3.622 124.866 121.223 0.034 0.000 2.462 87 L HA 0.299 4.640 4.340 0.001 0.000 0.272 87 L C -0.740 176.029 176.870 -0.169 0.000 1.166 87 L CA 0.278 55.079 54.840 -0.065 0.000 0.880 87 L CB -0.171 41.855 42.059 -0.055 0.000 1.142 87 L HN 0.679 nan 8.230 nan 0.000 0.473 88 C N 4.276 123.427 119.300 -0.248 0.000 2.507 88 C HA 0.585 5.046 4.460 0.001 0.000 0.319 88 C C -0.649 174.086 174.990 -0.425 0.000 1.208 88 C CA -0.847 57.998 59.018 -0.288 0.000 1.619 88 C CB 1.348 29.023 27.740 -0.108 0.000 2.230 88 C HN 0.690 nan 8.230 nan 0.000 0.492 89 H N 1.415 120.491 119.070 0.009 0.000 2.505 89 H HA 0.380 4.935 4.556 -0.002 0.000 0.338 89 H C -2.602 172.695 175.328 -0.050 0.000 1.057 89 H CA -1.770 54.279 56.048 0.002 0.000 1.202 89 H CB 1.399 31.165 29.762 0.007 0.000 1.466 89 H HN 0.360 nan 8.280 nan 0.000 0.499 90 P HA 0.030 nan 4.420 nan 0.000 0.275 90 P C 0.666 177.963 177.300 -0.006 0.000 1.227 90 P CA -0.228 62.815 63.100 -0.096 0.000 0.781 90 P CB 1.610 33.307 31.700 -0.005 0.000 0.906 91 V N 2.121 122.016 119.914 -0.032 0.000 2.627 91 V HA 0.189 4.309 4.120 0.001 0.000 0.239 91 V C 1.458 177.594 176.094 0.069 0.000 1.077 91 V CA 1.381 63.694 62.300 0.022 0.000 1.103 91 V CB -0.983 30.846 31.823 0.010 0.000 0.802 91 V HN 0.685 nan 8.190 nan 0.000 0.482 92 G N -0.648 108.215 108.800 0.105 0.000 2.651 92 G HA2 0.287 4.248 3.960 0.001 0.000 0.260 92 G HA3 0.287 4.248 3.960 0.001 0.000 0.260 92 G C 0.018 175.096 174.900 0.296 0.000 1.216 92 G CA -0.110 45.106 45.100 0.194 0.000 0.913 92 G HN 0.414 nan 8.290 nan 0.000 0.535 93 Q N -1.021 118.928 119.800 0.248 0.000 2.115 93 Q HA 0.217 4.558 4.340 0.001 0.000 0.249 93 Q C 0.234 176.344 176.000 0.183 0.000 0.830 93 Q CA -0.173 55.767 55.803 0.227 0.000 1.104 93 Q CB 0.790 29.599 28.738 0.118 0.000 1.207 93 Q HN 0.323 nan 8.270 nan 0.000 0.464 94 R N 0.948 121.577 120.500 0.215 0.000 2.538 94 R HA 0.320 4.660 4.340 0.001 0.000 0.292 94 R C -1.960 174.373 176.300 0.054 0.000 1.008 94 R CA -0.532 55.611 56.100 0.071 0.000 0.896 94 R CB 1.354 31.697 30.300 0.072 0.000 1.187 94 R HN 0.113 nan 8.270 nan 0.000 0.440 95 Y N 0.302 120.476 120.300 -0.210 0.000 2.524 95 Y HA 0.676 5.224 4.550 -0.004 0.000 0.347 95 Y C -1.391 174.434 175.900 -0.124 0.000 1.005 95 Y CA -1.112 56.825 58.100 -0.271 0.000 1.025 95 Y CB 1.437 39.497 38.460 -0.666 0.000 1.275 95 Y HN 0.058 nan 8.280 nan 0.000 0.460 96 V N 4.437 124.373 119.914 0.037 0.000 2.513 96 V HA 0.407 4.528 4.120 0.001 0.000 0.299 96 V C -0.350 175.763 176.094 0.032 0.000 1.035 96 V CA -0.921 61.367 62.300 -0.021 0.000 0.889 96 V CB 1.759 33.580 31.823 -0.004 0.000 0.988 96 V HN 0.781 nan 8.190 nan 0.000 0.440 97 L N 5.823 127.037 121.223 -0.016 0.000 2.297 97 L HA 0.435 4.775 4.340 0.001 0.000 0.277 97 L C 0.106 176.952 176.870 -0.040 0.000 1.040 97 L CA -0.730 54.106 54.840 -0.007 0.000 0.867 97 L CB 0.747 42.799 42.059 -0.011 0.000 1.244 97 L HN 0.542 nan 8.230 nan 0.000 0.433 98 K N 2.063 122.447 120.400 -0.027 0.000 2.416 98 K HA 0.122 4.443 4.320 0.001 0.000 0.283 98 K C 0.168 176.736 176.600 -0.052 0.000 1.037 98 K CA -0.508 55.757 56.287 -0.037 0.000 0.995 98 K CB 0.939 33.426 32.500 -0.021 0.000 0.938 98 K HN 0.290 nan 8.250 nan 0.000 0.475 99 E N 1.793 121.952 120.200 -0.068 0.000 2.492 99 E HA -0.142 4.209 4.350 0.001 0.000 0.266 99 E C -0.049 176.513 176.600 -0.064 0.000 1.047 99 E CA 0.610 56.947 56.400 -0.104 0.000 0.968 99 E CB 0.070 29.697 29.700 -0.122 0.000 0.960 99 E HN 0.419 nan 8.360 nan 0.000 0.452 100 H N 1.080 120.103 119.070 -0.079 0.000 2.404 100 H HA -0.201 4.356 4.556 0.001 0.000 0.323 100 H C -0.537 174.701 175.328 -0.150 0.000 1.029 100 H CA 0.670 56.654 56.048 -0.106 0.000 1.111 100 H CB -1.076 28.624 29.762 -0.103 0.000 1.524 100 H HN 0.160 nan 8.280 nan 0.000 0.394 101 I N 0.274 120.827 120.570 -0.027 0.000 2.437 101 I HA 0.390 4.561 4.170 0.001 0.000 0.279 101 I C 0.863 176.951 176.117 -0.049 0.000 1.028 101 I CA -0.846 60.408 61.300 -0.077 0.000 1.142 101 I CB 1.198 39.150 38.000 -0.079 0.000 1.266 101 I HN 0.212 nan 8.210 nan 0.000 0.461 102 A N 5.217 128.002 122.820 -0.060 0.000 2.310 102 A HA 0.879 5.199 4.320 0.001 0.000 0.299 102 A C 0.037 177.585 177.584 -0.059 0.000 1.147 102 A CA -0.358 51.659 52.037 -0.034 0.000 0.818 102 A CB 0.891 19.878 19.000 -0.021 0.000 1.096 102 A HN 0.823 nan 8.150 nan 0.000 0.495 103 A N 2.154 124.970 122.820 -0.006 0.000 2.371 103 A HA 0.706 5.027 4.320 0.001 0.000 0.311 103 A C -0.549 177.021 177.584 -0.024 0.000 1.068 103 A CA -0.503 51.504 52.037 -0.051 0.000 0.744 103 A CB 1.179 20.127 19.000 -0.088 0.000 1.239 103 A HN 0.858 nan 8.150 nan 0.000 0.435 104 Q N 0.247 120.004 119.800 -0.072 0.000 2.394 104 Q HA 0.449 4.789 4.340 0.001 0.000 0.273 104 Q C -1.807 174.104 176.000 -0.149 0.000 1.089 104 Q CA -0.242 55.556 55.803 -0.009 0.000 0.812 104 Q CB 2.354 31.147 28.738 0.091 0.000 1.353 104 Q HN 0.752 nan 8.270 nan 0.000 0.438 105 W N 3.344 124.702 121.300 0.097 0.000 2.342 105 W HA 0.514 5.172 4.660 -0.004 0.000 0.310 105 W C -0.832 175.746 176.519 0.098 0.000 1.128 105 W CA -0.207 57.195 57.345 0.097 0.000 1.322 105 W CB 0.479 29.986 29.460 0.078 0.000 1.251 105 W HN 0.274 nan 8.180 nan 0.000 0.439 106 L N 3.465 124.875 121.223 0.312 0.000 2.381 106 L HA 0.512 4.853 4.340 0.001 0.000 0.268 106 L C 0.549 177.599 176.870 0.301 0.000 0.997 106 L CA -1.053 53.930 54.840 0.239 0.000 0.818 106 L CB 2.021 44.169 42.059 0.148 0.000 1.310 106 L HN 0.383 nan 8.230 nan 0.000 0.416 107 S N -1.375 114.464 115.700 0.231 0.000 2.645 107 S HA 0.137 4.607 4.470 0.001 0.000 0.266 107 S C 1.249 175.993 174.600 0.239 0.000 1.258 107 S CA 0.071 58.417 58.200 0.243 0.000 0.990 107 S CB 1.324 64.617 63.200 0.155 0.000 0.967 107 S HN 0.832 nan 8.310 nan 0.000 0.556 108 T N -0.603 114.089 114.554 0.230 0.000 2.759 108 T HA -0.242 4.109 4.350 0.001 0.000 0.269 108 T C 1.848 176.603 174.700 0.093 0.000 1.042 108 T CA 1.355 63.536 62.100 0.134 0.000 1.140 108 T CB -0.672 68.252 68.868 0.092 0.000 0.864 108 T HN 0.818 nan 8.240 nan 0.000 0.455 109 R N 1.388 121.942 120.500 0.089 0.000 2.189 109 R HA 0.086 4.426 4.340 0.001 0.000 0.218 109 R C 1.955 178.295 176.300 0.066 0.000 1.074 109 R CA 1.321 57.461 56.100 0.066 0.000 0.991 109 R CB -0.385 29.948 30.300 0.056 0.000 0.883 109 R HN 0.499 nan 8.270 nan 0.000 0.457 110 E N 0.898 121.146 120.200 0.080 0.000 2.107 110 E HA -0.025 4.326 4.350 0.001 0.000 0.191 110 E C 2.026 178.661 176.600 0.059 0.000 0.982 110 E CA 1.187 57.623 56.400 0.060 0.000 0.809 110 E CB -0.045 29.695 29.700 0.066 0.000 0.756 110 E HN 0.307 nan 8.360 nan 0.000 0.459 111 M N 0.123 119.797 119.600 0.123 0.000 2.296 111 M HA -0.078 4.403 4.480 0.001 0.000 0.265 111 M C 2.226 178.700 176.300 0.289 0.000 1.064 111 M CA 1.042 56.492 55.300 0.250 0.000 1.109 111 M CB 0.088 32.835 32.600 0.245 0.000 1.396 111 M HN 0.097 nan 8.290 nan 0.000 0.430 112 A N 0.596 123.498 122.820 0.136 0.000 2.066 112 A HA -0.035 4.286 4.320 0.001 0.000 0.218 112 A C 1.903 179.550 177.584 0.105 0.000 1.157 112 A CA 0.814 52.914 52.037 0.104 0.000 0.670 112 A CB -0.907 18.123 19.000 0.050 0.000 0.804 112 A HN 0.698 nan 8.150 nan 0.000 0.453 113 I N -3.111 117.506 120.570 0.077 0.000 3.684 113 I HA 0.305 4.476 4.170 0.001 0.000 0.304 113 I C -0.031 176.105 176.117 0.032 0.000 1.278 113 I CA 0.006 61.333 61.300 0.046 0.000 1.272 113 I CB -0.054 37.959 38.000 0.022 0.000 1.029 113 I HN -0.007 nan 8.210 nan 0.000 0.458 114 L N 1.460 122.711 121.223 0.047 0.000 2.334 114 L HA 0.422 4.763 4.340 0.001 0.000 0.275 114 L C -0.381 176.492 176.870 0.003 0.000 1.036 114 L CA -0.752 54.032 54.840 -0.093 0.000 0.807 114 L CB 1.175 42.941 42.059 -0.488 0.000 1.231 114 L HN 0.072 nan 8.230 nan 0.000 0.438 115 D N 2.153 122.539 120.400 -0.023 0.000 2.359 115 D HA 0.098 4.739 4.640 0.001 0.000 0.250 115 D C -0.785 175.503 176.300 -0.020 0.000 1.264 115 D CA 0.245 54.267 54.000 0.037 0.000 0.911 115 D CB 0.412 41.231 40.800 0.033 0.000 1.056 115 D HN 0.200 nan 8.370 nan 0.000 0.499 116 W N 1.041 122.386 121.300 0.074 0.000 2.449 116 W HA 0.472 5.131 4.660 -0.002 0.000 0.331 116 W C 0.580 177.136 176.519 0.061 0.000 1.119 116 W CA -0.802 56.586 57.345 0.071 0.000 1.240 116 W CB 0.980 30.460 29.460 0.033 0.000 1.251 116 W HN 0.276 nan 8.180 nan 0.000 0.576 117 A N 1.775 124.788 122.820 0.322 0.000 2.483 117 A HA 0.030 4.350 4.320 0.001 0.000 0.238 117 A C 1.342 179.060 177.584 0.224 0.000 1.070 117 A CA -0.014 52.153 52.037 0.217 0.000 0.770 117 A CB 0.465 19.579 19.000 0.191 0.000 1.008 117 A HN 0.778 nan 8.150 nan 0.000 0.497 118 E N 1.650 121.943 120.200 0.155 0.000 2.110 118 E HA -0.127 4.224 4.350 0.001 0.000 0.193 118 E C 2.048 178.734 176.600 0.145 0.000 0.988 118 E CA 2.085 58.567 56.400 0.137 0.000 0.804 118 E CB -0.306 29.459 29.700 0.109 0.000 0.745 118 E HN 0.769 nan 8.360 nan 0.000 0.458 119 A N 0.483 123.396 122.820 0.155 0.000 2.019 119 A HA -0.170 4.151 4.320 0.001 0.000 0.219 119 A C 1.633 179.307 177.584 0.150 0.000 1.164 119 A CA 1.786 53.919 52.037 0.159 0.000 0.644 119 A CB -0.294 18.796 19.000 0.150 0.000 0.805 119 A HN 0.243 nan 8.150 nan 0.000 0.449 120 D N -0.924 119.594 120.400 0.197 0.000 2.366 120 D HA 0.008 4.649 4.640 0.001 0.000 0.205 120 D C 1.510 177.859 176.300 0.081 0.000 1.022 120 D CA 0.233 54.373 54.000 0.233 0.000 0.868 120 D CB -0.015 41.048 40.800 0.439 0.000 0.953 120 D HN 0.439 nan 8.370 nan 0.000 0.514 121 K N 0.967 121.404 120.400 0.061 0.000 2.044 121 K HA -0.142 4.178 4.320 0.001 0.000 0.210 121 K C -0.702 175.845 176.600 -0.090 0.000 1.049 121 K CA 1.151 57.418 56.287 -0.033 0.000 0.927 121 K CB -0.998 31.521 32.500 0.032 0.000 0.713 121 K HN 0.139 nan 8.250 nan 0.000 0.443 122 P HA -0.132 nan 4.420 nan 0.000 0.218 122 P C 1.318 178.527 177.300 -0.152 0.000 1.148 122 P CA 1.172 64.213 63.100 -0.099 0.000 0.822 122 P CB -0.058 31.588 31.700 -0.090 0.000 0.784 123 I N -1.553 118.913 120.570 -0.173 0.000 2.252 123 I HA -0.184 3.986 4.170 0.001 0.000 0.245 123 I C 2.148 178.076 176.117 -0.315 0.000 1.102 123 I CA 1.216 62.343 61.300 -0.287 0.000 1.385 123 I CB -0.989 36.757 38.000 -0.424 0.000 1.064 123 I HN -0.179 nan 8.210 nan 0.000 0.414 124 V N 0.879 120.613 119.914 -0.300 0.000 2.343 124 V HA -0.266 3.854 4.120 0.001 0.000 0.247 124 V C 2.669 178.597 176.094 -0.275 0.000 1.051 124 V CA 1.814 63.871 62.300 -0.404 0.000 1.036 124 V CB -0.836 30.538 31.823 -0.748 0.000 0.654 124 V HN 0.386 nan 8.190 nan 0.000 0.451 125 R N 0.226 120.600 120.500 -0.211 0.000 2.091 125 R HA -0.254 4.086 4.340 0.001 0.000 0.238 125 R C 2.408 178.626 176.300 -0.137 0.000 1.136 125 R CA 2.160 58.174 56.100 -0.143 0.000 0.959 125 R CB -0.174 30.061 30.300 -0.109 0.000 0.856 125 R HN 0.434 nan 8.270 nan 0.000 0.437 126 K N 0.851 121.153 120.400 -0.162 0.000 2.031 126 K HA -0.047 4.274 4.320 0.001 0.000 0.205 126 K C 1.867 178.372 176.600 -0.159 0.000 1.049 126 K CA 1.332 57.528 56.287 -0.152 0.000 0.939 126 K CB -0.334 32.065 32.500 -0.169 0.000 0.717 126 K HN 0.165 nan 8.250 nan 0.000 0.438 127 I N 0.776 121.210 120.570 -0.226 0.000 2.300 127 I HA -0.331 3.840 4.170 0.001 0.000 0.252 127 I C 2.353 178.386 176.117 -0.140 0.000 1.119 127 I CA 1.504 62.653 61.300 -0.251 0.000 1.384 127 I CB -0.361 37.364 38.000 -0.458 0.000 1.062 127 I HN 0.324 nan 8.210 nan 0.000 0.426 128 S N 0.104 115.734 115.700 -0.117 0.000 2.355 128 S HA -0.140 4.331 4.470 0.001 0.000 0.222 128 S C 1.009 175.586 174.600 -0.039 0.000 1.031 128 S CA 0.795 58.960 58.200 -0.059 0.000 0.993 128 S CB -0.186 62.980 63.200 -0.056 0.000 0.859 128 S HN 0.590 nan 8.310 nan 0.000 0.453 129 E N 0.000 120.168 120.200 -0.054 0.000 2.725 129 E HA 0.000 4.351 4.350 0.001 0.000 0.291 129 E CA 0.000 56.376 56.400 -0.040 0.000 0.976 129 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 129 E HN 0.000 nan 8.360 nan 0.000 0.440