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 3kk4_1_C DATA FIRST_RESID -2 DATA SEQUENCE SNAXXEIFIR ANQRSYSVQA RSLRLHGVAT SVRLEQLFWD VLEEIAARDG DATA SEQUENCE XRVTQLIERL YDELVQYRGE AANFTSFLRV CCLRYQVLQA EGRIPADATV DATA SEQUENCE PIRSLDAQAV LRGLPANLYD SRPLG 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.610 174.600 0.016 0.000 1.055 -2 S CA 0.000 58.210 58.200 0.017 0.000 1.107 -2 S CB 0.000 63.211 63.200 0.018 0.000 0.593 -1 N N 0.880 119.592 118.700 0.020 0.000 3.179 -1 N HA 0.738 5.478 4.740 0.001 0.000 0.250 -1 N C -0.564 174.956 175.510 0.016 0.000 1.507 -1 N CA -0.280 52.781 53.050 0.018 0.000 0.883 -1 N CB 0.286 38.786 38.487 0.023 0.000 1.435 -1 N HN 0.129 nan 8.380 nan 0.000 0.532 4 I N 1.067 121.568 120.570 -0.116 0.000 2.179 4 I HA -0.179 3.991 4.170 0.001 0.000 0.242 4 I C 2.228 178.185 176.117 -0.266 0.000 1.088 4 I CA 1.678 62.818 61.300 -0.266 0.000 1.357 4 I CB -0.209 37.509 38.000 -0.471 0.000 1.051 4 I HN -0.006 nan 8.210 nan 0.000 0.409 5 F N -0.321 119.622 119.950 -0.013 0.000 2.270 5 F HA -0.033 4.494 4.527 0.001 0.000 0.295 5 F C 2.288 178.071 175.800 -0.028 0.000 1.087 5 F CA 0.399 58.385 58.000 -0.023 0.000 1.365 5 F CB -0.014 38.967 39.000 -0.031 0.000 1.056 5 F HN -0.085 nan 8.300 nan 0.000 0.506 6 I N 0.194 120.856 120.570 0.154 0.000 2.439 6 I HA -0.154 4.016 4.170 0.001 0.000 0.251 6 I C 1.139 177.305 176.117 0.081 0.000 1.139 6 I CA 1.275 62.627 61.300 0.088 0.000 1.438 6 I CB -0.947 37.094 38.000 0.067 0.000 1.085 6 I HN 0.064 nan 8.210 nan 0.000 0.427 7 R N 1.408 121.947 120.500 0.064 0.000 3.732 7 R HA 0.336 4.677 4.340 0.001 0.000 0.258 7 R C 0.451 176.794 176.300 0.073 0.000 1.661 7 R CA -0.270 55.865 56.100 0.059 0.000 1.424 7 R CB -0.160 30.156 30.300 0.026 0.000 1.308 7 R HN 0.148 nan 8.270 nan 0.000 0.634 8 A N 1.543 124.435 122.820 0.120 0.000 2.425 8 A HA -0.001 4.319 4.320 0.001 0.000 0.242 8 A C 0.379 178.073 177.584 0.182 0.000 1.077 8 A CA -0.467 51.669 52.037 0.165 0.000 0.781 8 A CB 0.226 19.370 19.000 0.241 0.000 1.020 8 A HN 0.467 nan 8.150 nan 0.000 0.494 9 N N 1.198 119.980 118.700 0.137 0.000 2.412 9 N HA -0.087 4.654 4.740 0.001 0.000 0.258 9 N C 0.831 176.393 175.510 0.087 0.000 1.236 9 N CA 0.615 53.721 53.050 0.092 0.000 0.882 9 N CB 0.788 39.310 38.487 0.059 0.000 1.066 9 N HN 0.820 nan 8.380 nan 0.000 0.465 10 Q N 3.511 123.313 119.800 0.003 0.000 2.046 10 Q HA -0.098 4.243 4.340 0.001 0.000 0.200 10 Q C 1.190 176.932 176.000 -0.430 0.000 0.975 10 Q CA 1.044 56.735 55.803 -0.188 0.000 0.836 10 Q CB 0.151 28.822 28.738 -0.111 0.000 0.896 10 Q HN 0.538 nan 8.270 nan 0.000 0.428 11 R N 0.339 120.721 120.500 -0.198 0.000 2.241 11 R HA -0.074 4.267 4.340 0.001 0.000 0.224 11 R C 2.408 178.647 176.300 -0.103 0.000 1.101 11 R CA 1.205 57.210 56.100 -0.158 0.000 0.995 11 R CB -0.691 29.571 30.300 -0.064 0.000 0.870 11 R HN 0.437 nan 8.270 nan 0.000 0.463 12 S N 0.486 116.163 115.700 -0.038 0.000 2.419 12 S HA -0.175 4.295 4.470 0.001 0.000 0.233 12 S C 1.617 176.330 174.600 0.187 0.000 1.016 12 S CA 1.027 59.285 58.200 0.096 0.000 0.974 12 S CB -0.445 62.839 63.200 0.141 0.000 0.786 12 S HN 0.609 nan 8.310 nan 0.000 0.492 13 Y N 2.041 122.404 120.300 0.104 0.000 2.555 13 Y HA 0.563 5.114 4.550 0.001 0.000 0.259 13 Y C 0.447 176.399 175.900 0.086 0.000 1.179 13 Y CA -0.729 57.437 58.100 0.110 0.000 1.230 13 Y CB -0.724 37.795 38.460 0.098 0.000 1.146 13 Y HN 0.294 nan 8.280 nan 0.000 0.526 14 S N 0.468 116.118 115.700 -0.084 0.000 2.565 14 S HA 0.477 4.948 4.470 0.001 0.000 0.274 14 S C -0.187 174.458 174.600 0.076 0.000 1.309 14 S CA -0.679 57.507 58.200 -0.022 0.000 1.043 14 S CB 1.663 64.822 63.200 -0.069 0.000 0.939 14 S HN 0.145 nan 8.310 nan 0.000 0.504 15 V N 3.662 123.624 119.914 0.080 0.000 2.498 15 V HA 0.323 4.444 4.120 0.001 0.000 0.279 15 V C -0.140 176.038 176.094 0.141 0.000 1.048 15 V CA -0.349 62.016 62.300 0.108 0.000 0.967 15 V CB 1.100 32.965 31.823 0.070 0.000 0.988 15 V HN 0.861 nan 8.190 nan 0.000 0.473 16 Q N 3.452 123.403 119.800 0.252 0.000 2.327 16 Q HA 0.559 4.900 4.340 0.001 0.000 0.270 16 Q C -0.267 175.922 176.000 0.315 0.000 1.022 16 Q CA -0.403 55.538 55.803 0.231 0.000 0.773 16 Q CB 2.069 30.919 28.738 0.187 0.000 1.251 16 Q HN 0.818 nan 8.270 nan 0.000 0.457 17 A N 4.226 127.146 122.820 0.167 0.000 2.354 17 A HA 0.521 4.842 4.320 0.001 0.000 0.281 17 A C 0.037 177.681 177.584 0.099 0.000 1.174 17 A CA -0.214 51.922 52.037 0.165 0.000 0.828 17 A CB 0.401 19.457 19.000 0.093 0.000 1.099 17 A HN 0.572 nan 8.150 nan 0.000 0.516 18 R N 1.333 121.932 120.500 0.165 0.000 2.892 18 R HA 0.749 5.090 4.340 0.001 0.000 0.265 18 R C -0.444 175.904 176.300 0.080 0.000 1.025 18 R CA -0.446 55.652 56.100 -0.004 0.000 0.982 18 R CB 2.024 32.127 30.300 -0.328 0.000 1.185 18 R HN 0.841 nan 8.270 nan 0.000 0.484 19 S N 0.757 116.468 115.700 0.020 0.000 2.632 19 S HA 0.833 5.303 4.470 0.001 0.000 0.289 19 S C -0.552 174.060 174.600 0.021 0.000 1.115 19 S CA -0.865 57.359 58.200 0.040 0.000 0.889 19 S CB 1.741 64.952 63.200 0.018 0.000 1.116 19 S HN 0.666 nan 8.310 nan 0.000 0.486 20 L N -1.618 119.617 121.223 0.021 0.000 2.671 20 L HA 0.695 5.035 4.340 0.001 0.000 0.259 20 L C -1.352 175.497 176.870 -0.036 0.000 1.021 20 L CA -1.360 53.480 54.840 0.000 0.000 0.871 20 L CB 1.797 43.874 42.059 0.029 0.000 1.472 20 L HN 0.687 nan 8.230 nan 0.000 0.410 21 R N 1.769 122.242 120.500 -0.045 0.000 2.265 21 R HA 0.685 5.025 4.340 0.001 0.000 0.319 21 R C -1.255 174.974 176.300 -0.118 0.000 1.006 21 R CA -0.604 55.449 56.100 -0.078 0.000 0.880 21 R CB 1.484 31.757 30.300 -0.046 0.000 1.077 21 R HN 0.535 nan 8.270 nan 0.000 0.454 22 L N 4.588 125.663 121.223 -0.247 0.000 2.305 22 L HA 0.305 4.645 4.340 0.001 0.000 0.284 22 L C -0.007 176.622 176.870 -0.402 0.000 1.013 22 L CA -0.902 53.697 54.840 -0.401 0.000 0.819 22 L CB 1.168 42.727 42.059 -0.834 0.000 1.227 22 L HN 0.771 nan 8.230 nan 0.000 0.417 23 H N 1.620 120.644 119.070 -0.077 0.000 2.776 23 H HA -0.212 4.345 4.556 0.001 0.000 0.300 23 H C 1.251 176.557 175.328 -0.038 0.000 1.161 23 H CA 0.799 56.823 56.048 -0.040 0.000 1.147 23 H CB -1.868 27.878 29.762 -0.026 0.000 1.366 23 H HN 1.069 nan 8.280 nan 0.000 0.397 24 G N -1.990 106.825 108.800 0.026 0.000 2.179 24 G HA2 -0.277 3.684 3.960 0.001 0.000 0.260 24 G HA3 -0.277 3.684 3.960 0.001 0.000 0.260 24 G C 0.212 175.091 174.900 -0.035 0.000 0.977 24 G CA 0.175 45.275 45.100 -0.001 0.000 0.641 24 G HN 0.607 nan 8.290 nan 0.000 0.533 25 V N 1.605 121.466 119.914 -0.088 0.000 2.383 25 V HA 0.719 4.840 4.120 0.001 0.000 0.275 25 V C 0.985 177.003 176.094 -0.127 0.000 1.036 25 V CA -0.404 61.833 62.300 -0.106 0.000 0.889 25 V CB 1.253 32.994 31.823 -0.137 0.000 0.985 25 V HN 1.112 nan 8.190 nan 0.000 0.459 26 A N 4.444 127.218 122.820 -0.077 0.000 2.520 26 A HA 0.507 4.827 4.320 0.001 0.000 0.245 26 A C 0.475 178.016 177.584 -0.071 0.000 1.072 26 A CA 0.319 52.320 52.037 -0.060 0.000 0.761 26 A CB -0.120 18.861 19.000 -0.032 0.000 1.004 26 A HN 0.812 nan 8.150 nan 0.000 0.499 27 T N 1.974 116.491 114.554 -0.061 0.000 2.881 27 T HA 0.454 4.805 4.350 0.001 0.000 0.290 27 T C -0.238 174.483 174.700 0.035 0.000 1.000 27 T CA -0.338 61.736 62.100 -0.042 0.000 0.978 27 T CB 1.454 70.248 68.868 -0.123 0.000 0.997 27 T HN 0.783 nan 8.240 nan 0.000 0.443 28 S N 2.447 118.186 115.700 0.066 0.000 2.480 28 S HA 0.646 5.116 4.470 0.001 0.000 0.286 28 S C -0.565 174.128 174.600 0.155 0.000 1.180 28 S CA -0.511 57.749 58.200 0.100 0.000 1.075 28 S CB 0.321 63.566 63.200 0.076 0.000 0.996 28 S HN 0.492 nan 8.310 nan 0.000 0.487 29 V N 6.779 126.819 119.914 0.211 0.000 2.376 29 V HA 0.490 4.610 4.120 0.001 0.000 0.287 29 V C -0.194 176.062 176.094 0.270 0.000 1.015 29 V CA -0.722 61.716 62.300 0.230 0.000 0.834 29 V CB 1.389 33.396 31.823 0.307 0.000 1.001 29 V HN 0.842 nan 8.190 nan 0.000 0.428 30 R N 5.428 126.005 120.500 0.129 0.000 2.247 30 R HA 0.660 5.000 4.340 0.001 0.000 0.329 30 R C -1.119 175.175 176.300 -0.011 0.000 1.014 30 R CA -0.321 55.855 56.100 0.128 0.000 0.907 30 R CB 1.067 31.413 30.300 0.077 0.000 1.146 30 R HN 0.571 nan 8.270 nan 0.000 0.499 31 L N 2.177 123.387 121.223 -0.022 0.000 2.342 31 L HA 0.370 4.710 4.340 0.001 0.000 0.271 31 L C 0.029 176.846 176.870 -0.089 0.000 1.008 31 L CA -1.215 53.410 54.840 -0.358 0.000 0.818 31 L CB 2.131 43.516 42.059 -1.124 0.000 1.296 31 L HN 0.393 nan 8.230 nan 0.000 0.427 32 E N 0.927 121.074 120.200 -0.089 0.000 2.481 32 E HA -0.114 4.236 4.350 0.001 0.000 0.263 32 E C 0.503 177.262 176.600 0.265 0.000 0.992 32 E CA 0.149 56.631 56.400 0.135 0.000 0.938 32 E CB 0.491 30.323 29.700 0.218 0.000 0.933 32 E HN 0.348 nan 8.360 nan 0.000 0.453 33 Q N 2.417 122.395 119.800 0.297 0.000 2.112 33 Q HA -0.201 4.140 4.340 0.001 0.000 0.206 33 Q C 1.547 177.717 176.000 0.282 0.000 0.987 33 Q CA 1.517 57.519 55.803 0.332 0.000 0.858 33 Q CB -0.250 28.606 28.738 0.196 0.000 0.905 33 Q HN 0.659 nan 8.270 nan 0.000 0.420 34 L N -0.574 120.782 121.223 0.222 0.000 2.131 34 L HA -0.067 4.273 4.340 0.001 0.000 0.210 34 L C 1.768 178.633 176.870 -0.007 0.000 1.092 34 L CA 1.559 56.453 54.840 0.091 0.000 0.759 34 L CB -0.543 41.528 42.059 0.020 0.000 0.903 34 L HN 0.253 nan 8.230 nan 0.000 0.435 35 F N -2.061 117.880 119.950 -0.016 0.000 2.186 35 F HA -0.177 4.350 4.527 0.001 0.000 0.299 35 F C 2.052 177.776 175.800 -0.126 0.000 1.090 35 F CA 1.592 59.516 58.000 -0.126 0.000 1.307 35 F CB -0.942 37.908 39.000 -0.250 0.000 1.019 35 F HN 0.089 nan 8.300 nan 0.000 0.489 36 W N 0.961 122.356 121.300 0.159 0.000 2.335 36 W HA -0.230 4.430 4.660 0.000 0.000 0.311 36 W C 2.182 178.718 176.519 0.028 0.000 1.213 36 W CA 0.992 58.380 57.345 0.071 0.000 1.274 36 W CB -0.467 29.027 29.460 0.056 0.000 1.148 36 W HN -0.089 nan 8.180 nan 0.000 0.498 37 D N -0.143 120.403 120.400 0.242 0.000 2.117 37 D HA -0.174 4.467 4.640 0.001 0.000 0.197 37 D C 2.218 178.556 176.300 0.064 0.000 0.987 37 D CA 1.565 55.641 54.000 0.126 0.000 0.829 37 D CB -0.932 39.917 40.800 0.082 0.000 0.961 37 D HN 0.021 nan 8.370 nan 0.000 0.460 38 V N 1.031 120.954 119.914 0.015 0.000 2.358 38 V HA -0.183 3.938 4.120 0.001 0.000 0.246 38 V C 2.663 178.712 176.094 -0.075 0.000 1.047 38 V CA 0.985 63.268 62.300 -0.028 0.000 1.035 38 V CB -0.413 31.360 31.823 -0.082 0.000 0.658 38 V HN 0.203 nan 8.190 nan 0.000 0.452 39 L N -0.346 120.857 121.223 -0.033 0.000 2.079 39 L HA -0.224 4.116 4.340 0.001 0.000 0.210 39 L C 2.628 179.496 176.870 -0.004 0.000 1.081 39 L CA 1.751 56.568 54.840 -0.039 0.000 0.752 39 L CB -0.453 41.623 42.059 0.029 0.000 0.896 39 L HN 0.427 nan 8.230 nan 0.000 0.433 40 E N -0.461 119.778 120.200 0.065 0.000 2.110 40 E HA -0.281 4.070 4.350 0.001 0.000 0.193 40 E C 2.010 178.612 176.600 0.004 0.000 0.988 40 E CA 1.223 57.657 56.400 0.056 0.000 0.804 40 E CB 0.017 29.767 29.700 0.084 0.000 0.745 40 E HN 0.457 nan 8.360 nan 0.000 0.458 41 E N 0.950 121.140 120.200 -0.016 0.000 2.077 41 E HA -0.199 4.151 4.350 0.001 0.000 0.193 41 E C 2.076 178.612 176.600 -0.106 0.000 0.989 41 E CA 0.889 57.274 56.400 -0.026 0.000 0.800 41 E CB -0.039 29.676 29.700 0.024 0.000 0.746 41 E HN 0.213 nan 8.360 nan 0.000 0.452 42 I N 1.231 121.643 120.570 -0.263 0.000 2.163 42 I HA -0.287 3.883 4.170 0.001 0.000 0.243 42 I C 2.665 178.686 176.117 -0.159 0.000 1.085 42 I CA 1.133 62.201 61.300 -0.387 0.000 1.347 42 I CB -0.421 37.252 38.000 -0.546 0.000 1.044 42 I HN 0.211 nan 8.210 nan 0.000 0.408 43 A N 0.826 123.592 122.820 -0.089 0.000 1.865 43 A HA -0.241 4.079 4.320 0.001 0.000 0.217 43 A C 2.549 180.125 177.584 -0.013 0.000 1.191 43 A CA 2.187 54.208 52.037 -0.026 0.000 0.623 43 A CB -1.045 17.961 19.000 0.010 0.000 0.826 43 A HN 0.449 nan 8.150 nan 0.000 0.444 44 A N -0.604 122.209 122.820 -0.011 0.000 1.940 44 A HA -0.182 4.139 4.320 0.001 0.000 0.219 44 A C 2.196 179.783 177.584 0.005 0.000 1.176 44 A CA 1.548 53.587 52.037 0.002 0.000 0.631 44 A CB -0.515 18.490 19.000 0.008 0.000 0.814 44 A HN 0.554 nan 8.150 nan 0.000 0.446 45 R N -0.535 119.965 120.500 -0.001 0.000 2.139 45 R HA -0.164 4.177 4.340 0.001 0.000 0.243 45 R C 0.196 176.505 176.300 0.015 0.000 1.145 45 R CA 1.688 57.798 56.100 0.016 0.000 0.976 45 R CB -0.262 30.054 30.300 0.027 0.000 0.866 45 R HN 0.523 nan 8.270 nan 0.000 0.449 46 D N -0.998 119.406 120.400 0.007 0.000 2.501 46 D HA 0.207 4.848 4.640 0.001 0.000 0.226 46 D C 0.149 176.457 176.300 0.014 0.000 1.198 46 D CA 0.429 54.437 54.000 0.012 0.000 0.830 46 D CB 1.045 41.853 40.800 0.012 0.000 1.014 46 D HN 0.325 nan 8.370 nan 0.000 0.496 50 V N 1.541 121.490 119.914 0.059 0.000 2.469 50 V HA -0.234 3.887 4.120 0.001 0.000 0.251 50 V C 2.087 178.255 176.094 0.123 0.000 1.064 50 V CA 2.933 65.291 62.300 0.096 0.000 1.066 50 V CB -0.306 31.597 31.823 0.133 0.000 0.667 50 V HN 1.030 nan 8.190 nan 0.000 0.461 51 T N -2.435 112.177 114.554 0.096 0.000 2.821 51 T HA -0.272 4.079 4.350 0.001 0.000 0.267 51 T C 1.817 176.579 174.700 0.104 0.000 1.046 51 T CA 1.794 63.956 62.100 0.103 0.000 1.139 51 T CB -0.385 68.519 68.868 0.060 0.000 0.871 51 T HN 0.592 nan 8.240 nan 0.000 0.454 52 Q N 0.151 120.002 119.800 0.083 0.000 2.123 52 Q HA 0.033 4.374 4.340 0.001 0.000 0.199 52 Q C 2.230 178.293 176.000 0.105 0.000 0.966 52 Q CA 0.846 56.700 55.803 0.084 0.000 0.845 52 Q CB -0.280 28.495 28.738 0.061 0.000 0.907 52 Q HN 0.492 nan 8.270 nan 0.000 0.439 53 L N 0.569 121.854 121.223 0.103 0.000 2.012 53 L HA -0.181 4.160 4.340 0.001 0.000 0.210 53 L C 1.901 178.877 176.870 0.175 0.000 1.073 53 L CA 1.757 56.664 54.840 0.112 0.000 0.748 53 L CB -0.428 41.679 42.059 0.079 0.000 0.891 53 L HN 0.323 nan 8.230 nan 0.000 0.431 54 I N 0.049 120.743 120.570 0.206 0.000 2.226 54 I HA -0.294 3.877 4.170 0.001 0.000 0.245 54 I C 2.585 178.917 176.117 0.360 0.000 1.100 54 I CA 1.733 63.225 61.300 0.320 0.000 1.374 54 I CB -0.537 37.655 38.000 0.321 0.000 1.057 54 I HN 0.506 nan 8.210 nan 0.000 0.413 55 E N 1.410 121.745 120.200 0.225 0.000 2.150 55 E HA -0.231 4.119 4.350 0.001 0.000 0.193 55 E C 2.252 178.984 176.600 0.221 0.000 0.985 55 E CA 0.862 57.371 56.400 0.181 0.000 0.814 55 E CB -0.233 29.531 29.700 0.107 0.000 0.752 55 E HN 0.441 nan 8.360 nan 0.000 0.466 56 R N 0.456 121.073 120.500 0.194 0.000 2.073 56 R HA 0.029 4.370 4.340 0.001 0.000 0.229 56 R C 2.564 178.986 176.300 0.203 0.000 1.120 56 R CA 1.227 57.428 56.100 0.169 0.000 0.967 56 R CB -0.260 30.114 30.300 0.124 0.000 0.862 56 R HN 0.212 nan 8.270 nan 0.000 0.436 57 L N -0.722 120.668 121.223 0.278 0.000 2.017 57 L HA -0.229 4.112 4.340 0.001 0.000 0.208 57 L C 2.296 179.373 176.870 0.346 0.000 1.073 57 L CA 1.397 56.451 54.840 0.356 0.000 0.745 57 L CB -0.566 41.798 42.059 0.508 0.000 0.894 57 L HN 0.193 nan 8.230 nan 0.000 0.432 58 Y N 1.268 121.712 120.300 0.240 0.000 2.081 58 Y HA -0.378 4.173 4.550 0.001 0.000 0.280 58 Y C 2.385 178.244 175.900 -0.069 0.000 1.163 58 Y CA 2.138 60.149 58.100 -0.147 0.000 1.135 58 Y CB -0.202 38.004 38.460 -0.423 0.000 0.970 58 Y HN 0.248 nan 8.280 nan 0.000 0.498 59 D N -0.140 120.376 120.400 0.193 0.000 2.117 59 D HA -0.166 4.475 4.640 0.001 0.000 0.197 59 D C 2.066 178.367 176.300 0.001 0.000 0.987 59 D CA 1.535 55.602 54.000 0.112 0.000 0.829 59 D CB -0.238 40.649 40.800 0.144 0.000 0.961 59 D HN 0.453 nan 8.370 nan 0.000 0.460 60 E N 0.139 120.355 120.200 0.027 0.000 2.152 60 E HA -0.097 4.253 4.350 0.001 0.000 0.192 60 E C 2.170 178.754 176.600 -0.026 0.000 0.983 60 E CA 0.078 56.483 56.400 0.009 0.000 0.818 60 E CB -0.232 29.485 29.700 0.029 0.000 0.758 60 E HN 0.208 nan 8.360 nan 0.000 0.467 61 L N 0.614 121.776 121.223 -0.101 0.000 2.017 61 L HA -0.137 4.203 4.340 0.001 0.000 0.208 61 L C 2.322 179.087 176.870 -0.174 0.000 1.073 61 L CA 1.222 55.952 54.840 -0.183 0.000 0.745 61 L CB -0.604 41.223 42.059 -0.386 0.000 0.894 61 L HN -0.109 nan 8.230 nan 0.000 0.432 62 V N -0.425 119.320 119.914 -0.280 0.000 2.282 62 V HA -0.353 3.768 4.120 0.001 0.000 0.249 62 V C 2.607 178.641 176.094 -0.101 0.000 1.057 62 V CA 2.004 64.161 62.300 -0.238 0.000 1.032 62 V CB -0.716 30.939 31.823 -0.281 0.000 0.645 62 V HN 0.588 nan 8.190 nan 0.000 0.447 63 Q N -0.851 118.920 119.800 -0.047 0.000 2.119 63 Q HA -0.220 4.120 4.340 0.001 0.000 0.201 63 Q C 2.015 178.048 176.000 0.056 0.000 0.972 63 Q CA 1.979 57.784 55.803 0.004 0.000 0.847 63 Q CB -0.498 28.254 28.738 0.022 0.000 0.903 63 Q HN 0.723 nan 8.270 nan 0.000 0.433 64 Y N -0.010 120.244 120.300 -0.078 0.000 2.243 64 Y HA 0.066 4.616 4.550 0.001 0.000 0.293 64 Y C 1.555 177.413 175.900 -0.070 0.000 1.124 64 Y CA 1.445 59.508 58.100 -0.062 0.000 1.159 64 Y CB 0.316 38.742 38.460 -0.057 0.000 1.008 64 Y HN 0.029 nan 8.280 nan 0.000 0.527 65 R N -1.347 119.104 120.500 -0.082 0.000 2.335 65 R HA 0.263 4.604 4.340 0.001 0.000 0.210 65 R C 1.500 177.722 176.300 -0.129 0.000 0.892 65 R CA 0.740 56.739 56.100 -0.168 0.000 1.048 65 R CB 0.569 30.797 30.300 -0.119 0.000 1.067 65 R HN 0.514 nan 8.270 nan 0.000 0.524 66 G N 1.940 110.678 108.800 -0.104 0.000 2.258 66 G HA2 -0.294 3.666 3.960 0.001 0.000 0.233 66 G HA3 -0.294 3.666 3.960 0.001 0.000 0.233 66 G C -0.006 174.837 174.900 -0.095 0.000 1.006 66 G CA 0.481 45.528 45.100 -0.087 0.000 0.620 66 G HN 0.476 nan 8.290 nan 0.000 0.511 67 E N -1.569 118.557 120.200 -0.123 0.000 2.437 67 E HA 0.704 5.054 4.350 0.001 0.000 0.280 67 E C -0.457 176.012 176.600 -0.218 0.000 1.044 67 E CA -0.621 55.691 56.400 -0.146 0.000 0.826 67 E CB 1.107 30.755 29.700 -0.086 0.000 1.358 67 E HN 1.199 nan 8.360 nan 0.000 0.459 68 A N 0.993 123.638 122.820 -0.292 0.000 3.232 68 A HA 0.660 4.981 4.320 0.001 0.000 0.312 68 A C 0.194 177.735 177.584 -0.072 0.000 1.185 68 A CA -0.022 51.820 52.037 -0.325 0.000 1.011 68 A CB -0.477 18.014 19.000 -0.848 0.000 1.096 68 A HN 0.667 nan 8.150 nan 0.000 0.543 69 A N 1.067 123.868 122.820 -0.032 0.000 2.425 69 A HA 0.447 4.767 4.320 0.001 0.000 0.242 69 A C 0.807 178.453 177.584 0.102 0.000 1.077 69 A CA -0.121 51.938 52.037 0.035 0.000 0.781 69 A CB -0.176 18.831 19.000 0.011 0.000 1.020 69 A HN 0.933 nan 8.150 nan 0.000 0.494 70 N N -0.498 118.276 118.700 0.122 0.000 2.727 70 N HA -0.209 4.531 4.740 0.001 0.000 0.249 70 N C 0.013 175.653 175.510 0.217 0.000 1.048 70 N CA 1.177 54.308 53.050 0.135 0.000 0.714 70 N CB -1.470 37.076 38.487 0.098 0.000 0.959 70 N HN 0.707 nan 8.380 nan 0.000 0.544 71 F N 1.034 121.044 119.950 0.099 0.000 2.146 71 F HA -0.099 4.428 4.527 0.000 0.000 0.298 71 F C 2.289 178.197 175.800 0.180 0.000 1.096 71 F CA 1.816 59.916 58.000 0.166 0.000 1.275 71 F CB -0.341 38.776 39.000 0.196 0.000 1.008 71 F HN 0.159 nan 8.300 nan 0.000 0.480 72 T N -0.663 113.901 114.554 0.016 0.000 2.746 72 T HA -0.175 4.176 4.350 0.001 0.000 0.267 72 T C 2.262 176.853 174.700 -0.181 0.000 1.039 72 T CA 1.728 63.738 62.100 -0.149 0.000 1.142 72 T CB -0.499 68.326 68.868 -0.071 0.000 0.866 72 T HN 0.218 nan 8.240 nan 0.000 0.444 73 S N 0.942 116.596 115.700 -0.077 0.000 2.370 73 S HA -0.070 4.400 4.470 0.001 0.000 0.226 73 S C 1.630 176.194 174.600 -0.060 0.000 1.033 73 S CA 0.963 59.116 58.200 -0.078 0.000 1.011 73 S CB -0.498 62.696 63.200 -0.011 0.000 0.852 73 S HN 0.542 nan 8.310 nan 0.000 0.457 74 F N 2.388 122.261 119.950 -0.129 0.000 2.095 74 F HA -0.106 4.421 4.527 0.000 0.000 0.298 74 F C 1.751 177.440 175.800 -0.185 0.000 1.104 74 F CA 1.300 59.232 58.000 -0.113 0.000 1.232 74 F CB -0.451 38.522 39.000 -0.046 0.000 0.987 74 F HN 0.100 nan 8.300 nan 0.000 0.475 75 L N -0.005 120.939 121.223 -0.465 0.000 2.046 75 L HA -0.205 4.136 4.340 0.001 0.000 0.208 75 L C 2.694 179.352 176.870 -0.354 0.000 1.077 75 L CA 1.415 55.944 54.840 -0.518 0.000 0.747 75 L CB -0.701 41.052 42.059 -0.509 0.000 0.896 75 L HN 0.065 nan 8.230 nan 0.000 0.432 76 R N -0.485 119.828 120.500 -0.312 0.000 2.083 76 R HA -0.146 4.194 4.340 0.001 0.000 0.237 76 R C 2.223 178.513 176.300 -0.017 0.000 1.137 76 R CA 1.441 57.414 56.100 -0.211 0.000 0.951 76 R CB -0.585 29.440 30.300 -0.458 0.000 0.851 76 R HN 0.194 nan 8.270 nan 0.000 0.434 77 V N 0.339 120.170 119.914 -0.140 0.000 2.515 77 V HA -0.274 3.846 4.120 0.001 0.000 0.250 77 V C 2.464 178.459 176.094 -0.164 0.000 1.058 77 V CA 1.340 63.579 62.300 -0.102 0.000 1.064 77 V CB -0.411 31.363 31.823 -0.082 0.000 0.675 77 V HN 0.481 nan 8.190 nan 0.000 0.461 78 C N -0.587 118.494 119.300 -0.364 0.000 2.393 78 C HA -0.244 4.216 4.460 0.001 0.000 0.276 78 C C 2.962 177.892 174.990 -0.099 0.000 1.215 78 C CA 1.278 60.109 59.018 -0.311 0.000 1.743 78 C CB -1.313 26.152 27.740 -0.458 0.000 2.044 78 C HN 0.684 nan 8.230 nan 0.000 0.464 79 C N -0.267 119.004 119.300 -0.049 0.000 2.432 79 C HA -0.120 4.340 4.460 0.001 0.000 0.277 79 C C 2.535 177.559 174.990 0.056 0.000 1.249 79 C CA 1.072 60.101 59.018 0.019 0.000 1.725 79 C CB -1.585 26.174 27.740 0.031 0.000 2.028 79 C HN 0.649 nan 8.230 nan 0.000 0.477 80 L N 1.145 122.413 121.223 0.076 0.000 2.017 80 L HA -0.086 4.254 4.340 0.001 0.000 0.208 80 L C 2.683 179.576 176.870 0.038 0.000 1.073 80 L CA 1.783 56.657 54.840 0.057 0.000 0.745 80 L CB -0.711 41.409 42.059 0.103 0.000 0.894 80 L HN 0.242 nan 8.230 nan 0.000 0.432 81 R N -2.012 118.510 120.500 0.037 0.000 2.096 81 R HA -0.228 4.112 4.340 0.001 0.000 0.235 81 R C 2.258 178.593 176.300 0.058 0.000 1.127 81 R CA 1.700 57.822 56.100 0.036 0.000 0.968 81 R CB -0.760 29.556 30.300 0.027 0.000 0.861 81 R HN 0.445 nan 8.270 nan 0.000 0.440 82 Y N 2.012 122.281 120.300 -0.053 0.000 2.114 82 Y HA -0.293 4.257 4.550 0.001 0.000 0.282 82 Y C 2.239 178.110 175.900 -0.047 0.000 1.165 82 Y CA 1.652 59.722 58.100 -0.050 0.000 1.148 82 Y CB -0.126 38.298 38.460 -0.059 0.000 0.972 82 Y HN -0.009 nan 8.280 nan 0.000 0.504 83 Q N -0.392 119.326 119.800 -0.136 0.000 2.123 83 Q HA -0.106 4.234 4.340 0.001 0.000 0.199 83 Q C 2.582 178.488 176.000 -0.157 0.000 0.966 83 Q CA 1.545 57.211 55.803 -0.228 0.000 0.845 83 Q CB -0.841 27.826 28.738 -0.119 0.000 0.907 83 Q HN 0.486 nan 8.270 nan 0.000 0.439 84 V N 1.617 121.482 119.914 -0.082 0.000 2.287 84 V HA -0.264 3.856 4.120 0.001 0.000 0.248 84 V C 2.461 178.509 176.094 -0.077 0.000 1.053 84 V CA 1.564 63.830 62.300 -0.058 0.000 1.027 84 V CB -0.690 31.121 31.823 -0.020 0.000 0.646 84 V HN 0.264 nan 8.190 nan 0.000 0.447 85 L N -0.706 120.466 121.223 -0.085 0.000 2.083 85 L HA -0.232 4.108 4.340 0.001 0.000 0.209 85 L C 2.687 179.481 176.870 -0.126 0.000 1.083 85 L CA 1.606 56.394 54.840 -0.087 0.000 0.752 85 L CB -0.631 41.393 42.059 -0.057 0.000 0.899 85 L HN 0.388 nan 8.230 nan 0.000 0.433 86 Q N -0.268 119.405 119.800 -0.211 0.000 2.079 86 Q HA -0.170 4.171 4.340 0.001 0.000 0.200 86 Q C 2.468 178.381 176.000 -0.144 0.000 0.974 86 Q CA 1.508 57.180 55.803 -0.218 0.000 0.840 86 Q CB -0.224 28.301 28.738 -0.356 0.000 0.898 86 Q HN 0.562 nan 8.270 nan 0.000 0.430 87 A N 1.339 124.083 122.820 -0.128 0.000 1.933 87 A HA -0.195 4.126 4.320 0.001 0.000 0.218 87 A C 1.640 179.184 177.584 -0.066 0.000 1.175 87 A CA 1.286 53.272 52.037 -0.086 0.000 0.628 87 A CB -0.260 18.699 19.000 -0.069 0.000 0.814 87 A HN 0.300 nan 8.150 nan 0.000 0.444 88 E N -1.504 118.657 120.200 -0.065 0.000 2.502 88 E HA 0.214 4.564 4.350 0.001 0.000 0.194 88 E C 1.074 177.643 176.600 -0.052 0.000 1.062 88 E CA 0.280 56.649 56.400 -0.051 0.000 0.867 88 E CB -0.121 29.551 29.700 -0.047 0.000 0.888 88 E HN 0.752 nan 8.360 nan 0.000 0.510 89 G N 1.970 110.732 108.800 -0.062 0.000 2.143 89 G HA2 -0.350 3.611 3.960 0.001 0.000 0.248 89 G HA3 -0.350 3.611 3.960 0.001 0.000 0.248 89 G C 0.886 175.754 174.900 -0.052 0.000 0.991 89 G CA 0.549 45.616 45.100 -0.055 0.000 0.689 89 G HN 0.264 nan 8.290 nan 0.000 0.522 90 R N -0.784 119.681 120.500 -0.059 0.000 2.173 90 R HA 0.375 4.716 4.340 0.001 0.000 0.208 90 R C 1.047 177.320 176.300 -0.044 0.000 1.035 90 R CA 0.707 56.776 56.100 -0.052 0.000 1.004 90 R CB 0.348 30.612 30.300 -0.060 0.000 0.917 90 R HN 0.492 nan 8.270 nan 0.000 0.462 91 I N 2.272 122.808 120.570 -0.056 0.000 2.406 91 I HA 0.278 4.449 4.170 0.001 0.000 0.290 91 I C -2.373 173.710 176.117 -0.058 0.000 0.999 91 I CA -2.965 58.310 61.300 -0.041 0.000 1.124 91 I CB 2.027 40.004 38.000 -0.038 0.000 1.289 91 I HN -0.267 nan 8.210 nan 0.000 0.441 92 P HA -0.014 nan 4.420 nan 0.000 0.262 92 P C -0.330 176.941 177.300 -0.048 0.000 1.182 92 P CA -0.190 62.891 63.100 -0.032 0.000 0.761 92 P CB 0.558 32.252 31.700 -0.010 0.000 0.795 93 A N 2.755 125.536 122.820 -0.065 0.000 3.063 93 A HA 0.230 4.551 4.320 0.001 0.000 0.263 93 A C 0.065 177.628 177.584 -0.035 0.000 1.736 93 A CA 0.320 52.309 52.037 -0.080 0.000 1.408 93 A CB -1.117 17.828 19.000 -0.092 0.000 1.108 93 A HN 0.438 nan 8.150 nan 0.000 0.621 94 D N 0.872 121.267 120.400 -0.007 0.000 2.470 94 D HA 0.396 5.037 4.640 0.001 0.000 0.233 94 D C 0.576 176.900 176.300 0.040 0.000 1.372 94 D CA 0.201 54.208 54.000 0.011 0.000 0.994 94 D CB 1.056 41.860 40.800 0.005 0.000 1.377 94 D HN 0.156 nan 8.370 nan 0.000 0.586 95 A N 2.597 125.447 122.820 0.049 0.000 2.259 95 A HA -0.040 4.280 4.320 0.001 0.000 0.212 95 A C 1.724 179.337 177.584 0.048 0.000 1.178 95 A CA 1.806 53.884 52.037 0.069 0.000 0.734 95 A CB -0.556 18.482 19.000 0.063 0.000 0.774 95 A HN 0.612 nan 8.150 nan 0.000 0.481 96 T N -3.991 110.584 114.554 0.035 0.000 3.037 96 T HA 0.214 4.565 4.350 0.001 0.000 0.252 96 T C 0.420 175.136 174.700 0.027 0.000 1.073 96 T CA 0.336 62.452 62.100 0.027 0.000 1.091 96 T CB -0.312 68.567 68.868 0.018 0.000 0.935 96 T HN -0.026 nan 8.240 nan 0.000 0.488 97 V N 4.611 124.543 119.914 0.031 0.000 2.427 97 V HA 0.328 4.448 4.120 0.001 0.000 0.268 97 V C -2.374 173.743 176.094 0.038 0.000 1.046 97 V CA -2.014 60.304 62.300 0.029 0.000 0.970 97 V CB 0.681 32.518 31.823 0.024 0.000 1.001 97 V HN 0.295 nan 8.190 nan 0.000 0.476 98 P HA 0.242 nan 4.420 nan 0.000 0.271 98 P C 0.994 178.316 177.300 0.037 0.000 1.216 98 P CA -0.047 63.072 63.100 0.031 0.000 0.771 98 P CB 0.749 32.463 31.700 0.023 0.000 0.864 99 I N 2.168 122.764 120.570 0.043 0.000 2.493 99 I HA -0.199 3.972 4.170 0.001 0.000 0.254 99 I C 2.101 178.238 176.117 0.033 0.000 1.160 99 I CA 1.217 62.546 61.300 0.048 0.000 1.445 99 I CB -0.335 37.700 38.000 0.058 0.000 1.086 99 I HN 0.362 nan 8.210 nan 0.000 0.433 100 R N 0.484 121.000 120.500 0.026 0.000 2.237 100 R HA -0.091 4.250 4.340 0.001 0.000 0.219 100 R C 2.322 178.633 176.300 0.019 0.000 1.080 100 R CA 1.399 57.512 56.100 0.022 0.000 0.995 100 R CB -0.271 30.041 30.300 0.021 0.000 0.875 100 R HN 0.431 nan 8.270 nan 0.000 0.462 101 S N -0.020 115.692 115.700 0.019 0.000 2.562 101 S HA 0.073 4.543 4.470 0.001 0.000 0.221 101 S C 0.896 175.504 174.600 0.014 0.000 0.975 101 S CA -0.046 58.163 58.200 0.016 0.000 0.918 101 S CB -0.051 63.158 63.200 0.015 0.000 0.772 101 S HN 0.074 nan 8.310 nan 0.000 0.531 102 L N 1.460 122.692 121.223 0.016 0.000 2.439 102 L HA 0.443 4.784 4.340 0.001 0.000 0.259 102 L C 0.211 177.086 176.870 0.008 0.000 1.129 102 L CA -0.731 54.116 54.840 0.011 0.000 0.803 102 L CB 0.332 42.399 42.059 0.014 0.000 1.161 102 L HN 0.141 nan 8.230 nan 0.000 0.462 103 D N 0.398 120.799 120.400 0.003 0.000 2.396 103 D HA 0.259 4.899 4.640 0.001 0.000 0.225 103 D C 0.571 176.869 176.300 -0.003 0.000 1.121 103 D CA -0.196 53.805 54.000 0.001 0.000 0.853 103 D CB 1.941 42.740 40.800 -0.001 0.000 1.043 103 D HN 0.591 nan 8.370 nan 0.000 0.500 104 A N 4.413 127.234 122.820 0.001 0.000 1.972 104 A HA -0.195 4.125 4.320 0.001 0.000 0.219 104 A C 1.922 179.498 177.584 -0.014 0.000 1.169 104 A CA 1.136 53.172 52.037 -0.002 0.000 0.635 104 A CB -0.153 18.851 19.000 0.007 0.000 0.810 104 A HN 0.558 nan 8.150 nan 0.000 0.446 105 Q N -0.604 119.193 119.800 -0.006 0.000 2.119 105 Q HA -0.059 4.282 4.340 0.001 0.000 0.201 105 Q C 2.464 178.443 176.000 -0.036 0.000 0.972 105 Q CA 1.473 57.269 55.803 -0.011 0.000 0.847 105 Q CB -0.708 28.036 28.738 0.010 0.000 0.903 105 Q HN 0.653 nan 8.270 nan 0.000 0.433 106 A N 0.409 123.213 122.820 -0.028 0.000 1.908 106 A HA -0.145 4.175 4.320 0.001 0.000 0.218 106 A C 2.424 179.975 177.584 -0.055 0.000 1.181 106 A CA 1.674 53.690 52.037 -0.035 0.000 0.627 106 A CB -0.706 18.281 19.000 -0.022 0.000 0.818 106 A HN 0.213 nan 8.150 nan 0.000 0.445 107 V N -0.130 119.752 119.914 -0.053 0.000 2.343 107 V HA -0.216 3.905 4.120 0.001 0.000 0.247 107 V C 2.327 178.349 176.094 -0.121 0.000 1.051 107 V CA 1.931 64.192 62.300 -0.065 0.000 1.036 107 V CB -0.648 31.151 31.823 -0.038 0.000 0.654 107 V HN 0.567 nan 8.190 nan 0.000 0.451 108 L N -0.574 120.549 121.223 -0.167 0.000 2.558 108 L HA 0.129 4.470 4.340 0.001 0.000 0.225 108 L C 1.413 178.006 176.870 -0.462 0.000 1.128 108 L CA -0.008 54.616 54.840 -0.360 0.000 0.868 108 L CB -0.292 41.550 42.059 -0.363 0.000 1.006 108 L HN 0.205 nan 8.230 nan 0.000 0.454 109 R N 1.561 121.922 120.500 -0.233 0.000 2.504 109 R HA 0.053 4.393 4.340 0.001 0.000 0.291 109 R C 1.034 177.247 176.300 -0.146 0.000 0.974 109 R CA 0.966 56.975 56.100 -0.152 0.000 1.077 109 R CB 0.049 30.303 30.300 -0.077 0.000 0.926 109 R HN 0.292 nan 8.270 nan 0.000 0.407 110 G N 4.105 112.849 108.800 -0.094 0.000 2.258 110 G HA2 -0.296 3.664 3.960 0.001 0.000 0.274 110 G HA3 -0.296 3.664 3.960 0.001 0.000 0.274 110 G C 0.072 174.946 174.900 -0.045 0.000 1.021 110 G CA 0.332 45.412 45.100 -0.032 0.000 0.798 110 G HN 0.518 nan 8.290 nan 0.000 0.507 111 L N 0.331 121.476 121.223 -0.129 0.000 2.436 111 L HA 0.392 4.732 4.340 0.001 0.000 0.265 111 L C -1.184 175.767 176.870 0.135 0.000 1.168 111 L CA -1.995 52.807 54.840 -0.063 0.000 0.815 111 L CB 0.519 42.440 42.059 -0.229 0.000 1.109 111 L HN -0.021 nan 8.230 nan 0.000 0.462 112 P HA 0.050 nan 4.420 nan 0.000 0.270 112 P C -0.031 177.390 177.300 0.203 0.000 1.223 112 P CA -0.280 62.900 63.100 0.133 0.000 0.785 112 P CB 0.721 32.469 31.700 0.080 0.000 0.923 113 A N 2.527 125.424 122.820 0.130 0.000 2.070 113 A HA -0.184 4.137 4.320 0.001 0.000 0.220 113 A C 1.688 179.304 177.584 0.053 0.000 1.159 113 A CA 1.537 53.611 52.037 0.062 0.000 0.656 113 A CB -1.154 17.849 19.000 0.006 0.000 0.800 113 A HN 0.730 nan 8.150 nan 0.000 0.453 114 N N 0.245 118.989 118.700 0.074 0.000 2.494 114 N HA -0.030 4.710 4.740 0.001 0.000 0.182 114 N C 1.183 176.752 175.510 0.098 0.000 1.076 114 N CA 0.861 53.950 53.050 0.066 0.000 0.908 114 N CB -0.409 38.107 38.487 0.048 0.000 0.967 114 N HN 0.508 nan 8.380 nan 0.000 0.449 115 L N -0.966 120.353 121.223 0.159 0.000 2.529 115 L HA 0.220 4.560 4.340 0.001 0.000 0.223 115 L C 0.035 177.077 176.870 0.288 0.000 1.113 115 L CA -0.056 54.892 54.840 0.180 0.000 0.861 115 L CB -0.123 42.017 42.059 0.134 0.000 1.012 115 L HN 0.243 nan 8.230 nan 0.000 0.461 116 Y N -4.027 116.303 120.300 0.050 0.000 2.741 116 Y HA 0.457 5.007 4.550 0.001 0.000 0.339 116 Y C -1.846 174.101 175.900 0.079 0.000 1.226 116 Y CA -1.562 56.577 58.100 0.065 0.000 1.072 116 Y CB 1.041 39.531 38.460 0.050 0.000 1.331 116 Y HN -0.289 nan 8.280 nan 0.000 0.453 117 D N 0.854 121.193 120.400 -0.102 0.000 2.256 117 D HA 0.305 4.946 4.640 0.001 0.000 0.240 117 D C 0.086 176.245 176.300 -0.235 0.000 1.062 117 D CA -0.218 53.683 54.000 -0.166 0.000 0.832 117 D CB 2.315 43.196 40.800 0.135 0.000 1.135 117 D HN 0.694 nan 8.370 nan 0.000 0.484 118 S N 2.565 118.049 115.700 -0.360 0.000 2.447 118 S HA -0.100 4.371 4.470 0.001 0.000 0.233 118 S C 1.187 175.820 174.600 0.055 0.000 1.006 118 S CA 0.304 58.416 58.200 -0.145 0.000 0.957 118 S CB 0.013 63.134 63.200 -0.132 0.000 0.773 118 S HN 0.433 nan 8.310 nan 0.000 0.507 119 R N 3.023 123.575 120.500 0.086 0.000 2.370 119 R HA 0.123 4.463 4.340 0.001 0.000 0.309 119 R C -2.715 173.735 176.300 0.251 0.000 1.059 119 R CA -1.537 54.653 56.100 0.150 0.000 0.981 119 R CB 0.405 30.766 30.300 0.101 0.000 0.972 119 R HN 0.096 nan 8.270 nan 0.000 0.437 120 P HA 0.055 nan 4.420 nan 0.000 0.276 120 P C -0.252 177.145 177.300 0.161 0.000 1.244 120 P CA -0.260 62.921 63.100 0.134 0.000 0.801 120 P CB 0.803 32.558 31.700 0.092 0.000 1.006 121 L N 0.734 121.980 121.223 0.038 0.000 2.473 121 L HA 0.231 4.572 4.340 0.001 0.000 0.268 121 L C 1.780 178.698 176.870 0.079 0.000 1.215 121 L CA -0.158 54.704 54.840 0.037 0.000 0.823 121 L CB -0.409 41.605 42.059 -0.075 0.000 1.099 121 L HN 0.501 nan 8.230 nan 0.000 0.483 122 G N 0.000 108.857 108.800 0.094 0.000 5.446 122 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 122 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 122 G CA 0.000 45.137 45.100 0.061 0.000 0.502 122 G HN 0.000 nan 8.290 nan 0.000 0.925