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 1zes_1_C DATA FIRST_RESID 3 DATA SEQUENCE RRILVVEDEA PIREMVCFVL EQNGFQPVEA EDYDSAVNQL NEPWPDLILL DATA SEQUENCE DWMLPGGSGI QFIKHLKRES MTRDIPVVML TARGEEEDRV RGLETGADDY DATA SEQUENCE ITKPFSPKEL VARIKAVMRR 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.431 176.300 0.219 0.000 0.893 3 R CA 0.000 56.206 56.100 0.177 0.000 0.921 3 R CB 0.000 30.475 30.300 0.292 0.000 0.687 4 R N 2.891 123.479 120.500 0.147 0.000 2.221 4 R HA 0.468 4.809 4.340 0.002 0.000 0.327 4 R C -0.197 176.157 176.300 0.090 0.000 1.033 4 R CA -0.335 55.832 56.100 0.110 0.000 0.887 4 R CB 0.608 30.960 30.300 0.087 0.000 1.057 4 R HN 0.382 nan 8.270 nan 0.000 0.455 5 I N 6.357 126.962 120.570 0.058 0.000 2.355 5 I HA 0.173 4.344 4.170 0.002 0.000 0.288 5 I C -0.574 175.534 176.117 -0.014 0.000 0.999 5 I CA -1.088 60.205 61.300 -0.012 0.000 1.163 5 I CB 1.164 39.095 38.000 -0.116 0.000 1.316 5 I HN 0.540 nan 8.210 nan 0.000 0.454 6 L N 8.601 129.820 121.223 -0.007 0.000 2.325 6 L HA 0.283 4.624 4.340 0.002 0.000 0.284 6 L C -0.295 176.543 176.870 -0.054 0.000 1.089 6 L CA 0.141 54.969 54.840 -0.020 0.000 0.836 6 L CB 0.791 42.854 42.059 0.007 0.000 1.184 6 L HN 0.316 nan 8.230 nan 0.000 0.444 7 V N 6.719 126.595 119.914 -0.064 0.000 2.318 7 V HA 0.280 4.401 4.120 0.002 0.000 0.271 7 V C -0.092 175.944 176.094 -0.096 0.000 1.030 7 V CA -0.595 61.658 62.300 -0.079 0.000 0.844 7 V CB 1.179 32.969 31.823 -0.056 0.000 1.015 7 V HN 0.491 nan 8.190 nan 0.000 0.460 8 V N 4.789 124.626 119.914 -0.129 0.000 2.318 8 V HA 0.626 4.747 4.120 0.002 0.000 0.271 8 V C -0.191 175.831 176.094 -0.120 0.000 1.030 8 V CA -0.262 61.935 62.300 -0.171 0.000 0.844 8 V CB 1.105 32.749 31.823 -0.299 0.000 1.015 8 V HN 0.984 nan 8.190 nan 0.000 0.460 9 E N 3.540 123.690 120.200 -0.083 0.000 2.406 9 E HA 0.226 4.577 4.350 0.002 0.000 0.297 9 E C 0.292 176.875 176.600 -0.028 0.000 0.917 9 E CA -0.446 55.927 56.400 -0.044 0.000 0.795 9 E CB 1.484 31.165 29.700 -0.030 0.000 1.285 9 E HN 0.553 nan 8.360 nan 0.000 0.400 10 D N 3.452 123.845 120.400 -0.012 0.000 2.183 10 D HA -0.119 4.522 4.640 0.002 0.000 0.203 10 D C -0.361 175.940 176.300 0.002 0.000 0.969 10 D CA 0.575 54.572 54.000 -0.004 0.000 0.842 10 D CB 0.146 40.950 40.800 0.007 0.000 0.957 10 D HN 0.546 nan 8.370 nan 0.000 0.484 11 E N 0.567 120.773 120.200 0.010 0.000 2.070 11 E HA 0.354 4.705 4.350 0.002 0.000 0.282 11 E C 0.698 177.307 176.600 0.015 0.000 1.104 11 E CA -0.265 56.143 56.400 0.014 0.000 0.876 11 E CB 1.485 31.197 29.700 0.021 0.000 1.055 11 E HN 0.228 nan 8.360 nan 0.000 0.401 12 A N 6.822 129.648 122.820 0.010 0.000 1.908 12 A HA -0.136 4.185 4.320 0.002 0.000 0.218 12 A C -0.410 177.185 177.584 0.018 0.000 1.181 12 A CA 1.125 53.169 52.037 0.011 0.000 0.627 12 A CB -1.052 17.952 19.000 0.006 0.000 0.818 12 A HN 0.483 nan 8.150 nan 0.000 0.445 13 P HA -0.097 nan 4.420 nan 0.000 0.218 13 P C 1.369 178.689 177.300 0.033 0.000 1.149 13 P CA 0.915 64.024 63.100 0.015 0.000 0.817 13 P CB -0.157 31.546 31.700 0.005 0.000 0.785 14 I N -0.549 120.050 120.570 0.049 0.000 2.277 14 I HA -0.125 4.046 4.170 0.002 0.000 0.243 14 I C 2.903 179.077 176.117 0.095 0.000 1.094 14 I CA 0.986 62.341 61.300 0.092 0.000 1.393 14 I CB -0.459 37.605 38.000 0.107 0.000 1.078 14 I HN -0.165 nan 8.210 nan 0.000 0.417 15 R N 1.296 121.830 120.500 0.056 0.000 2.091 15 R HA -0.201 4.141 4.340 0.002 0.000 0.238 15 R C 2.073 178.409 176.300 0.059 0.000 1.136 15 R CA 1.758 57.882 56.100 0.041 0.000 0.959 15 R CB -0.059 30.249 30.300 0.014 0.000 0.856 15 R HN 0.400 nan 8.270 nan 0.000 0.437 16 E N -0.003 120.232 120.200 0.059 0.000 2.107 16 E HA -0.192 4.160 4.350 0.002 0.000 0.191 16 E C 1.986 178.654 176.600 0.115 0.000 0.982 16 E CA 1.254 57.697 56.400 0.072 0.000 0.809 16 E CB -0.086 29.642 29.700 0.046 0.000 0.756 16 E HN 0.366 nan 8.360 nan 0.000 0.459 17 M N 0.720 120.382 119.600 0.104 0.000 2.117 17 M HA -0.155 4.326 4.480 0.002 0.000 0.262 17 M C 2.092 178.520 176.300 0.212 0.000 1.065 17 M CA 1.243 56.625 55.300 0.137 0.000 1.114 17 M CB 0.115 32.767 32.600 0.087 0.000 1.361 17 M HN -0.006 nan 8.290 nan 0.000 0.408 18 V N 0.036 120.063 119.914 0.190 0.000 2.343 18 V HA -0.324 3.797 4.120 0.002 0.000 0.247 18 V C 2.435 178.606 176.094 0.127 0.000 1.051 18 V CA 1.871 64.274 62.300 0.172 0.000 1.036 18 V CB -0.833 31.048 31.823 0.097 0.000 0.654 18 V HN 0.684 nan 8.190 nan 0.000 0.451 19 C N -0.749 118.620 119.300 0.116 0.000 2.413 19 C HA -0.183 4.278 4.460 0.002 0.000 0.276 19 C C 2.525 177.597 174.990 0.136 0.000 1.236 19 C CA 1.215 60.294 59.018 0.100 0.000 1.735 19 C CB -1.194 26.599 27.740 0.087 0.000 2.031 19 C HN 0.647 nan 8.230 nan 0.000 0.474 20 F N 1.643 121.623 119.950 0.050 0.000 2.065 20 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 20 F C 2.285 178.126 175.800 0.069 0.000 1.112 20 F CA 2.060 60.091 58.000 0.052 0.000 1.212 20 F CB -0.590 38.435 39.000 0.042 0.000 0.975 20 F HN 0.035 nan 8.300 nan 0.000 0.476 21 V N 0.758 120.800 119.914 0.214 0.000 2.380 21 V HA -0.337 3.784 4.120 0.002 0.000 0.251 21 V C 2.438 178.565 176.094 0.056 0.000 1.063 21 V CA 2.110 64.486 62.300 0.126 0.000 1.055 21 V CB -0.797 31.144 31.823 0.197 0.000 0.657 21 V HN 0.397 nan 8.190 nan 0.000 0.455 22 L N -0.568 120.697 121.223 0.070 0.000 2.044 22 L HA -0.133 4.208 4.340 0.002 0.000 0.205 22 L C 2.589 179.561 176.870 0.170 0.000 1.075 22 L CA 1.534 56.459 54.840 0.141 0.000 0.747 22 L CB -0.671 41.415 42.059 0.045 0.000 0.903 22 L HN 0.341 nan 8.230 nan 0.000 0.435 23 E N -0.042 120.166 120.200 0.013 0.000 2.118 23 E HA -0.288 4.063 4.350 0.002 0.000 0.195 23 E C 2.199 178.706 176.600 -0.155 0.000 0.992 23 E CA 1.154 57.512 56.400 -0.071 0.000 0.804 23 E CB -0.151 29.468 29.700 -0.136 0.000 0.741 23 E HN 0.540 nan 8.360 nan 0.000 0.458 24 Q N 0.246 119.882 119.800 -0.272 0.000 2.181 24 Q HA -0.087 4.254 4.340 0.002 0.000 0.205 24 Q C 1.238 177.182 176.000 -0.094 0.000 0.980 24 Q CA 0.781 56.435 55.803 -0.248 0.000 0.862 24 Q CB 0.035 28.621 28.738 -0.254 0.000 0.905 24 Q HN 0.266 nan 8.270 nan 0.000 0.429 25 N N -1.006 117.691 118.700 -0.004 0.000 2.251 25 N HA 0.075 4.816 4.740 0.002 0.000 0.217 25 N C 0.261 175.663 175.510 -0.179 0.000 1.124 25 N CA 0.687 53.752 53.050 0.024 0.000 0.843 25 N CB 1.439 40.055 38.487 0.215 0.000 1.024 25 N HN 0.311 nan 8.380 nan 0.000 0.501 26 G N 0.869 109.561 108.800 -0.181 0.000 2.137 26 G HA2 -0.262 3.699 3.960 0.002 0.000 0.237 26 G HA3 -0.262 3.699 3.960 0.002 0.000 0.237 26 G C -0.217 174.438 174.900 -0.409 0.000 1.002 26 G CA -0.170 44.752 45.100 -0.296 0.000 0.702 26 G HN 0.238 nan 8.290 nan 0.000 0.515 27 F N -0.553 119.376 119.950 -0.036 0.000 2.440 27 F HA 0.677 5.206 4.527 0.003 0.000 0.328 27 F C 0.649 176.434 175.800 -0.025 0.000 1.070 27 F CA -1.069 56.917 58.000 -0.023 0.000 1.011 27 F CB 1.559 40.548 39.000 -0.018 0.000 1.226 27 F HN -0.002 nan 8.300 nan 0.000 0.491 28 Q N 4.699 124.611 119.800 0.186 0.000 2.465 28 Q HA 0.338 4.679 4.340 0.002 0.000 0.237 28 Q C -2.713 173.344 176.000 0.095 0.000 1.051 28 Q CA -2.469 53.395 55.803 0.101 0.000 0.874 28 Q CB 0.797 29.573 28.738 0.064 0.000 1.207 28 Q HN 0.119 nan 8.270 nan 0.000 0.508 29 P HA 0.189 nan 4.420 nan 0.000 0.277 29 P C -0.962 176.352 177.300 0.022 0.000 1.240 29 P CA -0.330 62.793 63.100 0.039 0.000 0.798 29 P CB 1.458 33.178 31.700 0.033 0.000 0.979 30 V N 2.213 122.130 119.914 0.005 0.000 2.709 30 V HA 0.316 4.437 4.120 0.002 0.000 0.308 30 V C 0.045 176.126 176.094 -0.022 0.000 1.062 30 V CA -0.639 61.657 62.300 -0.006 0.000 0.901 30 V CB 2.059 33.876 31.823 -0.009 0.000 1.003 30 V HN 0.508 nan 8.190 nan 0.000 0.425 31 E N 2.510 122.695 120.200 -0.025 0.000 2.191 31 E HA 0.806 5.157 4.350 0.002 0.000 0.274 31 E C -0.571 175.996 176.600 -0.056 0.000 0.948 31 E CA -0.718 55.660 56.400 -0.036 0.000 0.802 31 E CB 2.362 32.050 29.700 -0.020 0.000 1.137 31 E HN 0.821 nan 8.360 nan 0.000 0.397 32 A N 1.957 124.729 122.820 -0.079 0.000 2.374 32 A HA 0.264 4.585 4.320 0.002 0.000 0.305 32 A C 0.203 177.731 177.584 -0.093 0.000 1.053 32 A CA -0.729 51.247 52.037 -0.102 0.000 0.726 32 A CB 0.740 19.642 19.000 -0.163 0.000 1.229 32 A HN 0.858 nan 8.150 nan 0.000 0.431 33 E N 1.180 121.338 120.200 -0.069 0.000 2.474 33 E HA 0.223 4.574 4.350 0.002 0.000 0.195 33 E C -0.225 176.350 176.600 -0.042 0.000 1.039 33 E CA 0.535 56.907 56.400 -0.046 0.000 0.881 33 E CB 0.090 29.774 29.700 -0.027 0.000 0.970 33 E HN 0.671 nan 8.360 nan 0.000 0.486 34 D N -1.661 118.702 120.400 -0.060 0.000 2.779 34 D HA -0.027 4.614 4.640 0.002 0.000 0.331 34 D C 0.059 176.325 176.300 -0.057 0.000 1.331 34 D CA -0.863 53.120 54.000 -0.028 0.000 0.866 34 D CB -0.258 40.549 40.800 0.011 0.000 1.409 34 D HN -0.132 nan 8.370 nan 0.000 0.486 35 Y N 0.451 120.684 120.300 -0.112 0.000 2.114 35 Y HA -0.142 4.403 4.550 -0.008 0.000 0.284 35 Y C 1.464 177.293 175.900 -0.117 0.000 1.143 35 Y CA 2.306 60.327 58.100 -0.133 0.000 1.135 35 Y CB -0.155 38.275 38.460 -0.050 0.000 0.980 35 Y HN 0.327 nan 8.280 nan 0.000 0.499 36 D N -0.861 119.596 120.400 0.096 0.000 2.178 36 D HA -0.137 4.504 4.640 0.002 0.000 0.202 36 D C 2.340 178.594 176.300 -0.076 0.000 0.974 36 D CA 1.415 55.429 54.000 0.023 0.000 0.841 36 D CB -0.250 40.593 40.800 0.071 0.000 0.953 36 D HN 0.299 nan 8.370 nan 0.000 0.478 37 S N 0.392 116.040 115.700 -0.086 0.000 2.368 37 S HA -0.143 4.328 4.470 0.002 0.000 0.225 37 S C 2.077 176.584 174.600 -0.154 0.000 1.030 37 S CA 1.097 59.237 58.200 -0.100 0.000 0.999 37 S CB -0.128 63.017 63.200 -0.092 0.000 0.844 37 S HN 0.368 nan 8.310 nan 0.000 0.459 38 A N 1.113 123.766 122.820 -0.277 0.000 1.877 38 A HA -0.044 4.277 4.320 0.002 0.000 0.216 38 A C 2.331 179.827 177.584 -0.146 0.000 1.186 38 A CA 1.507 53.307 52.037 -0.395 0.000 0.620 38 A CB -0.967 17.417 19.000 -1.028 0.000 0.822 38 A HN 0.334 nan 8.150 nan 0.000 0.443 39 V N 1.079 120.917 119.914 -0.128 0.000 2.332 39 V HA -0.346 3.775 4.120 0.002 0.000 0.248 39 V C 2.041 178.132 176.094 -0.005 0.000 1.055 39 V CA 2.356 64.648 62.300 -0.013 0.000 1.038 39 V CB -1.265 30.424 31.823 -0.224 0.000 0.651 39 V HN 0.667 nan 8.190 nan 0.000 0.450 40 N N -0.212 118.458 118.700 -0.050 0.000 2.443 40 N HA -0.171 4.570 4.740 0.002 0.000 0.184 40 N C 1.502 176.969 175.510 -0.073 0.000 1.037 40 N CA 0.578 53.597 53.050 -0.051 0.000 0.896 40 N CB -0.069 38.386 38.487 -0.053 0.000 0.959 40 N HN 0.499 nan 8.380 nan 0.000 0.442 41 Q N 0.133 119.895 119.800 -0.063 0.000 2.360 41 Q HA 0.088 4.429 4.340 0.002 0.000 0.202 41 Q C -0.274 175.655 176.000 -0.120 0.000 0.915 41 Q CA 0.187 55.938 55.803 -0.087 0.000 0.943 41 Q CB 0.340 29.044 28.738 -0.058 0.000 1.064 41 Q HN 0.252 nan 8.270 nan 0.000 0.511 42 L N 3.044 124.221 121.223 -0.075 0.000 2.391 42 L HA 0.146 4.487 4.340 0.002 0.000 0.249 42 L C 0.021 176.564 176.870 -0.546 0.000 1.308 42 L CA 0.437 55.215 54.840 -0.104 0.000 1.209 42 L CB -1.460 40.700 42.059 0.169 0.000 1.401 42 L HN 0.268 nan 8.230 nan 0.000 0.416 43 N N -2.133 115.936 118.700 -1.052 0.000 3.227 43 N HA 0.521 5.262 4.740 0.002 0.000 0.241 43 N C -0.583 174.125 175.510 -1.336 0.000 1.480 43 N CA -0.833 51.492 53.050 -1.207 0.000 0.886 43 N CB 0.992 39.187 38.487 -0.487 0.000 1.406 43 N HN -0.011 nan 8.380 nan 0.000 0.514 44 E N 0.025 119.663 120.200 -0.938 0.000 2.392 44 E HA 0.299 4.650 4.350 0.002 0.000 0.264 44 E C -2.400 174.023 176.600 -0.294 0.000 1.024 44 E CA -1.253 54.825 56.400 -0.536 0.000 0.903 44 E CB -0.712 28.910 29.700 -0.128 0.000 0.963 44 E HN 0.491 nan 8.360 nan 0.000 0.432 45 P HA 0.134 nan 4.420 nan 0.000 0.271 45 P C -0.973 176.266 177.300 -0.102 0.000 1.233 45 P CA -0.324 62.730 63.100 -0.077 0.000 0.764 45 P CB 0.130 31.822 31.700 -0.013 0.000 0.825 46 W N 5.635 126.943 121.300 0.014 0.000 2.181 46 W HA 0.211 4.873 4.660 0.003 0.000 0.335 46 W C -1.570 174.961 176.519 0.020 0.000 1.310 46 W CA -1.459 55.896 57.345 0.016 0.000 1.226 46 W CB -0.653 28.814 29.460 0.012 0.000 1.155 46 W HN 0.353 nan 8.180 nan 0.000 0.565 47 P HA -0.046 nan 4.420 nan 0.000 0.268 47 P C 0.254 177.656 177.300 0.169 0.000 1.205 47 P CA 0.232 63.430 63.100 0.163 0.000 0.771 47 P CB 0.960 32.741 31.700 0.135 0.000 0.858 48 D N 0.842 121.314 120.400 0.120 0.000 2.289 48 D HA 0.085 4.726 4.640 0.002 0.000 0.207 48 D C 0.616 176.956 176.300 0.066 0.000 0.966 48 D CA 0.975 55.032 54.000 0.096 0.000 0.868 48 D CB 0.525 41.386 40.800 0.102 0.000 0.943 48 D HN 0.237 nan 8.370 nan 0.000 0.514 49 L N 0.016 121.271 121.223 0.053 0.000 2.653 49 L HA 0.371 4.712 4.340 0.002 0.000 0.257 49 L C -1.917 174.962 176.870 0.014 0.000 0.969 49 L CA -0.600 54.252 54.840 0.019 0.000 0.869 49 L CB 2.503 44.549 42.059 -0.021 0.000 1.439 49 L HN -0.305 nan 8.230 nan 0.000 0.414 50 I N 4.132 124.714 120.570 0.019 0.000 2.382 50 I HA 0.313 4.484 4.170 0.002 0.000 0.286 50 I C -1.018 175.084 176.117 -0.025 0.000 1.002 50 I CA -0.644 60.672 61.300 0.026 0.000 1.135 50 I CB 1.807 39.883 38.000 0.125 0.000 1.288 50 I HN 0.337 nan 8.210 nan 0.000 0.448 51 L N 7.803 128.983 121.223 -0.072 0.000 2.265 51 L HA 0.446 4.787 4.340 0.002 0.000 0.288 51 L C -0.859 175.947 176.870 -0.107 0.000 1.058 51 L CA -0.256 54.516 54.840 -0.112 0.000 0.809 51 L CB 1.145 43.112 42.059 -0.154 0.000 1.179 51 L HN 0.455 nan 8.230 nan 0.000 0.429 52 L N 4.932 126.092 121.223 -0.106 0.000 2.415 52 L HA 0.465 4.806 4.340 0.002 0.000 0.268 52 L C -0.635 176.183 176.870 -0.085 0.000 0.984 52 L CA -0.380 54.407 54.840 -0.088 0.000 0.853 52 L CB 1.270 43.318 42.059 -0.019 0.000 1.215 52 L HN 0.593 nan 8.230 nan 0.000 0.419 53 D N 2.973 123.332 120.400 -0.069 0.000 2.368 53 D HA -0.033 4.608 4.640 0.002 0.000 0.240 53 D C 0.292 176.651 176.300 0.098 0.000 1.169 53 D CA 0.140 54.138 54.000 -0.003 0.000 0.906 53 D CB 0.758 41.556 40.800 -0.004 0.000 1.187 53 D HN 0.590 nan 8.370 nan 0.000 0.435 54 W N 3.130 124.405 121.300 -0.042 0.000 2.587 54 W HA 0.141 4.797 4.660 -0.006 0.000 0.307 54 W C 0.222 176.758 176.519 0.028 0.000 1.138 54 W CA 0.249 57.602 57.345 0.013 0.000 1.450 54 W CB -0.254 29.225 29.460 0.031 0.000 1.149 54 W HN 0.342 nan 8.180 nan 0.000 0.512 55 M N 2.497 122.319 119.600 0.371 0.000 2.193 55 M HA 0.242 4.723 4.480 0.002 0.000 0.342 55 M C -0.963 175.420 176.300 0.138 0.000 1.413 55 M CA 0.466 55.902 55.300 0.228 0.000 1.191 55 M CB 0.355 33.006 32.600 0.085 0.000 1.633 55 M HN -0.248 nan 8.290 nan 0.000 0.458 56 L N 4.460 125.762 121.223 0.132 0.000 2.371 56 L HA 0.655 4.996 4.340 0.002 0.000 0.262 56 L C -2.341 174.571 176.870 0.069 0.000 1.006 56 L CA -2.234 52.657 54.840 0.085 0.000 0.818 56 L CB 2.206 44.317 42.059 0.087 0.000 1.354 56 L HN 0.367 nan 8.230 nan 0.000 0.415 57 P HA 0.211 nan 4.420 nan 0.000 0.271 57 P C 0.655 177.984 177.300 0.049 0.000 1.216 57 P CA 0.444 63.566 63.100 0.037 0.000 0.771 57 P CB 0.912 32.627 31.700 0.026 0.000 0.864 58 G N 1.271 110.080 108.800 0.016 0.000 2.195 58 G HA2 0.098 4.059 3.960 0.002 0.000 0.246 58 G HA3 0.098 4.059 3.960 0.002 0.000 0.246 58 G C 0.333 175.132 174.900 -0.168 0.000 0.984 58 G CA -0.073 45.018 45.100 -0.014 0.000 0.633 58 G HN 1.075 nan 8.290 nan 0.000 0.525 59 G N -1.489 107.220 108.800 -0.151 0.000 2.352 59 G HA2 0.612 4.573 3.960 0.002 0.000 0.305 59 G HA3 0.612 4.573 3.960 0.002 0.000 0.305 59 G C -0.252 174.630 174.900 -0.030 0.000 1.537 59 G CA 0.612 45.487 45.100 -0.375 0.000 0.959 59 G HN 1.892 nan 8.290 nan 0.000 0.668 60 S N -0.411 115.302 115.700 0.021 0.000 2.669 60 S HA 0.662 5.133 4.470 0.002 0.000 0.270 60 S C 1.742 176.447 174.600 0.174 0.000 1.225 60 S CA 0.582 58.867 58.200 0.142 0.000 0.991 60 S CB 1.558 64.832 63.200 0.122 0.000 0.987 60 S HN 2.069 nan 8.310 nan 0.000 0.552 61 G N 0.345 109.166 108.800 0.034 0.000 2.422 61 G HA2 -0.062 3.899 3.960 0.002 0.000 0.218 61 G HA3 -0.062 3.899 3.960 0.002 0.000 0.218 61 G C 1.145 175.999 174.900 -0.076 0.000 1.140 61 G CA 0.490 45.597 45.100 0.011 0.000 0.775 61 G HN 0.604 nan 8.290 nan 0.000 0.545 62 I N 1.066 121.411 120.570 -0.375 0.000 2.142 62 I HA -0.168 4.003 4.170 0.002 0.000 0.240 62 I C 2.831 178.910 176.117 -0.064 0.000 1.078 62 I CA 1.093 62.188 61.300 -0.342 0.000 1.343 62 I CB -1.389 36.294 38.000 -0.527 0.000 1.046 62 I HN 0.328 nan 8.210 nan 0.000 0.405 63 Q N -0.416 119.407 119.800 0.038 0.000 2.170 63 Q HA -0.227 4.114 4.340 0.002 0.000 0.203 63 Q C 2.239 178.432 176.000 0.323 0.000 0.976 63 Q CA 1.453 57.346 55.803 0.151 0.000 0.858 63 Q CB -0.395 28.404 28.738 0.102 0.000 0.907 63 Q HN 0.385 nan 8.270 nan 0.000 0.433 64 F N 1.252 121.365 119.950 0.272 0.000 2.126 64 F HA -0.194 4.341 4.527 0.013 0.000 0.299 64 F C 1.802 177.647 175.800 0.075 0.000 1.096 64 F CA 1.211 59.288 58.000 0.129 0.000 1.255 64 F CB -0.074 38.898 39.000 -0.046 0.000 0.997 64 F HN -0.030 nan 8.300 nan 0.000 0.479 65 I N -0.099 120.464 120.570 -0.011 0.000 2.286 65 I HA -0.308 3.863 4.170 0.002 0.000 0.248 65 I C 2.226 178.276 176.117 -0.113 0.000 1.115 65 I CA 1.397 62.634 61.300 -0.105 0.000 1.392 65 I CB -0.427 37.546 38.000 -0.046 0.000 1.065 65 I HN 0.067 nan 8.210 nan 0.000 0.418 66 K N -0.341 120.032 120.400 -0.045 0.000 2.057 66 K HA -0.231 4.090 4.320 0.002 0.000 0.206 66 K C 2.115 178.692 176.600 -0.038 0.000 1.050 66 K CA 1.374 57.642 56.287 -0.031 0.000 0.935 66 K CB -0.341 32.163 32.500 0.006 0.000 0.715 66 K HN 0.290 nan 8.250 nan 0.000 0.439 67 H N 0.936 119.942 119.070 -0.108 0.000 2.319 67 H HA -0.120 4.439 4.556 0.006 0.000 0.297 67 H C 1.706 176.899 175.328 -0.225 0.000 1.097 67 H CA 1.940 57.903 56.048 -0.142 0.000 1.285 67 H CB -0.165 29.505 29.762 -0.154 0.000 1.368 67 H HN 0.042 nan 8.280 nan 0.000 0.495 68 L N 0.084 121.124 121.223 -0.306 0.000 2.079 68 L HA -0.178 4.163 4.340 0.002 0.000 0.210 68 L C 2.342 179.083 176.870 -0.215 0.000 1.081 68 L CA 1.586 56.246 54.840 -0.300 0.000 0.752 68 L CB -0.331 41.542 42.059 -0.310 0.000 0.896 68 L HN 0.277 nan 8.230 nan 0.000 0.433 69 K N -0.087 120.210 120.400 -0.171 0.000 2.486 69 K HA -0.056 4.265 4.320 0.002 0.000 0.194 69 K C 2.388 178.913 176.600 -0.126 0.000 1.033 69 K CA 0.705 56.917 56.287 -0.125 0.000 1.004 69 K CB -0.099 32.346 32.500 -0.090 0.000 0.798 69 K HN 0.306 nan 8.250 nan 0.000 0.495 70 R N 1.614 122.014 120.500 -0.166 0.000 2.236 70 R HA 0.018 4.359 4.340 0.002 0.000 0.208 70 R C 0.293 176.508 176.300 -0.141 0.000 1.036 70 R CA 1.060 57.069 56.100 -0.152 0.000 1.001 70 R CB -0.331 29.857 30.300 -0.186 0.000 0.896 70 R HN 0.152 nan 8.270 nan 0.000 0.464 71 E N -1.636 118.470 120.200 -0.155 0.000 2.317 71 E HA 0.384 4.735 4.350 0.002 0.000 0.270 71 E C 0.575 177.101 176.600 -0.123 0.000 0.885 71 E CA 0.040 56.365 56.400 -0.125 0.000 0.760 71 E CB 2.313 31.940 29.700 -0.121 0.000 1.227 71 E HN 0.115 nan 8.360 nan 0.000 0.434 72 S N 1.662 117.296 115.700 -0.111 0.000 2.359 72 S HA -0.305 4.166 4.470 0.002 0.000 0.223 72 S C 1.713 176.205 174.600 -0.180 0.000 1.039 72 S CA 2.074 60.200 58.200 -0.124 0.000 1.042 72 S CB -0.378 62.758 63.200 -0.107 0.000 0.915 72 S HN 0.552 nan 8.310 nan 0.000 0.439 73 M N 2.144 121.612 119.600 -0.220 0.000 2.149 73 M HA -0.069 4.412 4.480 0.002 0.000 0.261 73 M C 2.292 178.328 176.300 -0.440 0.000 1.064 73 M CA 1.878 56.929 55.300 -0.415 0.000 1.102 73 M CB -1.539 30.762 32.600 -0.497 0.000 1.369 73 M HN 0.561 nan 8.290 nan 0.000 0.408 74 T N -1.634 112.778 114.554 -0.236 0.000 3.037 74 T HA 0.111 4.462 4.350 0.002 0.000 0.252 74 T C 1.715 176.339 174.700 -0.128 0.000 1.073 74 T CA 0.162 62.181 62.100 -0.134 0.000 1.091 74 T CB -0.367 68.478 68.868 -0.038 0.000 0.935 74 T HN 0.548 nan 8.240 nan 0.000 0.488 75 R N 1.193 121.610 120.500 -0.138 0.000 2.285 75 R HA 0.057 4.398 4.340 0.002 0.000 0.213 75 R C 0.802 177.044 176.300 -0.096 0.000 1.068 75 R CA 1.205 57.237 56.100 -0.113 0.000 1.004 75 R CB -0.475 29.762 30.300 -0.105 0.000 0.873 75 R HN 0.206 nan 8.270 nan 0.000 0.467 76 D N 1.035 121.367 120.400 -0.113 0.000 2.333 76 D HA 0.149 4.790 4.640 0.002 0.000 0.208 76 D C 0.370 176.627 176.300 -0.071 0.000 0.984 76 D CA 0.361 54.302 54.000 -0.099 0.000 0.873 76 D CB 0.181 40.900 40.800 -0.135 0.000 0.935 76 D HN 0.224 nan 8.370 nan 0.000 0.521 77 I N 3.378 123.912 120.570 -0.060 0.000 2.452 77 I HA 0.118 4.289 4.170 0.002 0.000 0.287 77 I C -1.966 174.149 176.117 -0.002 0.000 1.079 77 I CA -1.725 59.568 61.300 -0.012 0.000 1.387 77 I CB 0.660 38.682 38.000 0.038 0.000 1.404 77 I HN -0.224 nan 8.210 nan 0.000 0.522 78 P HA 0.142 nan 4.420 nan 0.000 0.272 78 P C -0.730 176.577 177.300 0.012 0.000 1.223 78 P CA -0.132 62.969 63.100 0.002 0.000 0.784 78 P CB 1.053 32.753 31.700 0.001 0.000 0.923 79 V N 2.827 122.747 119.914 0.010 0.000 2.531 79 V HA 0.273 4.394 4.120 0.002 0.000 0.301 79 V C -0.072 176.021 176.094 -0.001 0.000 1.034 79 V CA -0.676 61.635 62.300 0.018 0.000 0.865 79 V CB 2.307 34.150 31.823 0.033 0.000 0.995 79 V HN 0.230 nan 8.190 nan 0.000 0.424 80 V N 5.787 125.684 119.914 -0.029 0.000 2.378 80 V HA 0.437 4.558 4.120 0.002 0.000 0.288 80 V C 0.186 176.222 176.094 -0.097 0.000 1.016 80 V CA -0.430 61.838 62.300 -0.053 0.000 0.840 80 V CB 1.602 33.376 31.823 -0.081 0.000 0.994 80 V HN 0.819 nan 8.190 nan 0.000 0.431 81 M N 5.221 124.752 119.600 -0.115 0.000 2.233 81 M HA 0.417 4.898 4.480 0.002 0.000 0.350 81 M C -0.819 175.274 176.300 -0.345 0.000 1.176 81 M CA -0.200 54.956 55.300 -0.240 0.000 1.150 81 M CB 1.033 33.430 32.600 -0.338 0.000 1.530 81 M HN 0.457 nan 8.290 nan 0.000 0.459 82 L N 3.529 124.570 121.223 -0.303 0.000 2.518 82 L HA 0.496 4.837 4.340 0.002 0.000 0.262 82 L C -0.966 175.784 176.870 -0.200 0.000 0.982 82 L CA 0.276 54.934 54.840 -0.303 0.000 0.873 82 L CB 1.744 43.583 42.059 -0.366 0.000 1.198 82 L HN 0.755 nan 8.230 nan 0.000 0.427 83 T N 2.211 116.663 114.554 -0.170 0.000 2.923 83 T HA 0.631 4.982 4.350 0.002 0.000 0.311 83 T C 0.873 175.578 174.700 0.008 0.000 1.183 83 T CA 0.156 62.226 62.100 -0.051 0.000 1.020 83 T CB 1.683 70.553 68.868 0.003 0.000 1.165 83 T HN 0.656 nan 8.240 nan 0.000 0.482 84 A N 3.381 126.215 122.820 0.024 0.000 2.172 84 A HA 0.157 4.478 4.320 0.002 0.000 0.216 84 A C 1.193 178.778 177.584 0.002 0.000 1.154 84 A CA 0.635 52.686 52.037 0.023 0.000 0.701 84 A CB -0.350 18.654 19.000 0.007 0.000 0.789 84 A HN 0.722 nan 8.150 nan 0.000 0.465 85 R N -0.279 120.210 120.500 -0.018 0.000 2.242 85 R HA 0.305 4.646 4.340 0.002 0.000 0.334 85 R C 0.824 177.191 176.300 0.112 0.000 1.071 85 R CA 0.446 56.500 56.100 -0.076 0.000 0.922 85 R CB 0.510 30.603 30.300 -0.345 0.000 1.023 85 R HN 0.276 nan 8.270 nan 0.000 0.458 86 G N 2.407 111.245 108.800 0.063 0.000 3.274 86 G HA2 -0.016 3.945 3.960 0.002 0.000 0.250 86 G HA3 -0.016 3.945 3.960 0.002 0.000 0.250 86 G C 0.111 175.038 174.900 0.045 0.000 1.024 86 G CA -0.246 44.921 45.100 0.113 0.000 0.840 86 G HN 0.386 nan 8.290 nan 0.000 0.522 87 E N 0.838 121.037 120.200 -0.002 0.000 2.418 87 E HA 0.011 4.362 4.350 0.002 0.000 0.261 87 E C 0.905 177.486 176.600 -0.031 0.000 1.070 87 E CA -0.204 56.184 56.400 -0.020 0.000 0.931 87 E CB 1.330 31.008 29.700 -0.037 0.000 0.954 87 E HN 0.388 nan 8.360 nan 0.000 0.439 88 E N 1.880 122.063 120.200 -0.028 0.000 2.065 88 E HA -0.276 4.075 4.350 0.002 0.000 0.201 88 E C 1.505 178.075 176.600 -0.049 0.000 1.016 88 E CA 1.860 58.237 56.400 -0.038 0.000 0.818 88 E CB 0.170 29.856 29.700 -0.023 0.000 0.749 88 E HN 0.510 nan 8.360 nan 0.000 0.453 89 E N 0.582 120.768 120.200 -0.024 0.000 2.153 89 E HA -0.221 4.130 4.350 0.002 0.000 0.194 89 E C 1.472 178.091 176.600 0.031 0.000 0.988 89 E CA 1.247 57.648 56.400 0.001 0.000 0.811 89 E CB -0.342 29.366 29.700 0.014 0.000 0.746 89 E HN 0.344 nan 8.360 nan 0.000 0.466 90 D N 1.679 122.086 120.400 0.011 0.000 2.084 90 D HA -0.100 4.541 4.640 0.002 0.000 0.196 90 D C 2.211 178.501 176.300 -0.018 0.000 0.985 90 D CA 1.136 55.202 54.000 0.109 0.000 0.826 90 D CB -0.318 40.472 40.800 -0.017 0.000 0.978 90 D HN 0.243 nan 8.370 nan 0.000 0.456 91 R N 0.615 120.870 120.500 -0.409 0.000 2.096 91 R HA -0.102 4.239 4.340 0.002 0.000 0.240 91 R C 2.478 178.479 176.300 -0.498 0.000 1.139 91 R CA 0.951 56.456 56.100 -0.992 0.000 0.952 91 R CB -0.726 29.236 30.300 -0.563 0.000 0.854 91 R HN 0.103 nan 8.270 nan 0.000 0.436 92 V N 1.074 120.864 119.914 -0.208 0.000 2.343 92 V HA -0.251 3.870 4.120 0.002 0.000 0.247 92 V C 2.505 178.576 176.094 -0.038 0.000 1.051 92 V CA 1.979 64.223 62.300 -0.093 0.000 1.036 92 V CB -0.577 31.219 31.823 -0.046 0.000 0.654 92 V HN 0.312 nan 8.190 nan 0.000 0.451 93 R N 0.363 120.876 120.500 0.022 0.000 2.092 93 R HA -0.093 4.248 4.340 0.002 0.000 0.231 93 R C 2.326 178.639 176.300 0.022 0.000 1.119 93 R CA 1.676 57.816 56.100 0.067 0.000 0.970 93 R CB -0.763 29.655 30.300 0.196 0.000 0.864 93 R HN 0.502 nan 8.270 nan 0.000 0.440 94 G N 0.944 109.781 108.800 0.062 0.000 2.433 94 G HA2 -0.245 3.716 3.960 0.002 0.000 0.216 94 G HA3 -0.245 3.716 3.960 0.002 0.000 0.216 94 G C 1.399 176.349 174.900 0.083 0.000 1.186 94 G CA 0.922 46.088 45.100 0.110 0.000 0.779 94 G HN 0.252 nan 8.290 nan 0.000 0.543 95 L N -0.052 121.207 121.223 0.060 0.000 2.017 95 L HA -0.047 4.294 4.340 0.002 0.000 0.208 95 L C 2.780 179.656 176.870 0.010 0.000 1.073 95 L CA 1.545 56.408 54.840 0.038 0.000 0.745 95 L CB -0.376 41.688 42.059 0.008 0.000 0.894 95 L HN 0.217 nan 8.230 nan 0.000 0.432 96 E N -0.312 119.887 120.200 -0.002 0.000 2.110 96 E HA -0.179 4.172 4.350 0.002 0.000 0.193 96 E C 2.021 178.614 176.600 -0.012 0.000 0.988 96 E CA 1.666 58.062 56.400 -0.006 0.000 0.804 96 E CB 0.014 29.712 29.700 -0.004 0.000 0.745 96 E HN 0.352 nan 8.360 nan 0.000 0.458 97 T N -1.650 112.893 114.554 -0.020 0.000 2.881 97 T HA 0.016 4.367 4.350 0.002 0.000 0.270 97 T C 1.326 176.007 174.700 -0.031 0.000 1.068 97 T CA 1.175 63.254 62.100 -0.034 0.000 1.131 97 T CB 0.062 68.889 68.868 -0.069 0.000 0.871 97 T HN 0.400 nan 8.240 nan 0.000 0.479 98 G N 0.233 109.022 108.800 -0.018 0.000 2.870 98 G HA2 0.208 4.169 3.960 0.002 0.000 0.216 98 G HA3 0.208 4.169 3.960 0.002 0.000 0.216 98 G C 0.163 175.061 174.900 -0.002 0.000 0.973 98 G CA -0.243 44.847 45.100 -0.017 0.000 0.807 98 G HN 0.727 nan 8.290 nan 0.000 0.573 99 A N 0.569 123.400 122.820 0.019 0.000 2.462 99 A HA 0.511 4.832 4.320 0.002 0.000 0.243 99 A C 1.109 178.718 177.584 0.041 0.000 1.076 99 A CA 0.851 52.913 52.037 0.042 0.000 0.773 99 A CB 0.282 19.338 19.000 0.094 0.000 1.010 99 A HN 0.208 nan 8.150 nan 0.000 0.493 100 D N -0.087 120.332 120.400 0.031 0.000 2.249 100 D HA -0.006 4.635 4.640 0.002 0.000 0.205 100 D C -0.085 176.239 176.300 0.041 0.000 0.962 100 D CA 1.172 55.188 54.000 0.026 0.000 0.860 100 D CB 0.406 41.214 40.800 0.012 0.000 0.955 100 D HN 0.649 nan 8.370 nan 0.000 0.505 101 D N -1.739 118.695 120.400 0.057 0.000 2.643 101 D HA 0.224 4.865 4.640 0.002 0.000 0.283 101 D C -1.889 174.498 176.300 0.146 0.000 1.242 101 D CA -0.644 53.407 54.000 0.084 0.000 0.863 101 D CB 1.751 42.577 40.800 0.043 0.000 1.382 101 D HN -0.187 nan 8.370 nan 0.000 0.444 102 Y N 1.035 121.342 120.300 0.013 0.000 2.323 102 Y HA 0.498 5.050 4.550 0.004 0.000 0.322 102 Y C -1.478 174.439 175.900 0.028 0.000 1.133 102 Y CA -0.559 57.559 58.100 0.030 0.000 1.093 102 Y CB 0.740 39.235 38.460 0.058 0.000 1.203 102 Y HN 0.303 nan 8.280 nan 0.000 0.427 103 I N 5.504 126.043 120.570 -0.052 0.000 2.433 103 I HA 0.437 4.608 4.170 0.002 0.000 0.292 103 I C -0.138 175.961 176.117 -0.031 0.000 1.001 103 I CA -0.925 60.375 61.300 -0.000 0.000 1.119 103 I CB 2.324 40.272 38.000 -0.086 0.000 1.289 103 I HN 0.650 nan 8.210 nan 0.000 0.438 104 T N 2.233 116.854 114.554 0.112 0.000 2.909 104 T HA 0.461 4.812 4.350 0.002 0.000 0.286 104 T C -0.260 174.537 174.700 0.162 0.000 1.002 104 T CA -0.966 61.211 62.100 0.127 0.000 1.074 104 T CB 1.283 70.255 68.868 0.174 0.000 0.984 104 T HN 0.422 nan 8.240 nan 0.000 0.495 105 K N 2.761 123.257 120.400 0.161 0.000 2.172 105 K HA 0.458 4.779 4.320 0.002 0.000 0.276 105 K C -2.051 174.627 176.600 0.131 0.000 1.013 105 K CA -1.692 54.739 56.287 0.239 0.000 0.913 105 K CB 0.634 33.267 32.500 0.221 0.000 1.055 105 K HN 0.576 nan 8.250 nan 0.000 0.461 106 P HA 0.199 nan 4.420 nan 0.000 0.277 106 P C -1.083 176.275 177.300 0.097 0.000 1.240 106 P CA -0.389 62.734 63.100 0.039 0.000 0.798 106 P CB 0.420 32.089 31.700 -0.051 0.000 0.979 107 F N -1.828 118.129 119.950 0.012 0.000 2.588 107 F HA 0.586 5.112 4.527 -0.003 0.000 0.314 107 F C 0.015 175.826 175.800 0.018 0.000 1.069 107 F CA -1.529 56.480 58.000 0.016 0.000 0.931 107 F CB 1.002 40.008 39.000 0.010 0.000 1.260 107 F HN 0.241 nan 8.300 nan 0.000 0.465 108 S N 2.876 118.674 115.700 0.164 0.000 2.481 108 S HA 0.315 4.786 4.470 0.002 0.000 0.276 108 S C -1.475 173.261 174.600 0.226 0.000 1.247 108 S CA -1.196 57.064 58.200 0.101 0.000 1.053 108 S CB 0.620 63.878 63.200 0.097 0.000 0.925 108 S HN 0.594 nan 8.310 nan 0.000 0.491 109 P HA 0.015 nan 4.420 nan 0.000 0.221 109 P C 1.519 178.919 177.300 0.166 0.000 1.150 109 P CA 1.262 64.507 63.100 0.242 0.000 0.800 109 P CB -0.132 31.671 31.700 0.171 0.000 0.787 110 K N 1.178 121.648 120.400 0.117 0.000 2.057 110 K HA -0.195 4.126 4.320 0.002 0.000 0.207 110 K C 2.067 178.724 176.600 0.094 0.000 1.049 110 K CA 1.939 58.283 56.287 0.094 0.000 0.931 110 K CB -1.726 30.817 32.500 0.071 0.000 0.714 110 K HN 0.320 nan 8.250 nan 0.000 0.440 111 E N -0.284 119.977 120.200 0.102 0.000 2.107 111 E HA -0.115 4.236 4.350 0.002 0.000 0.191 111 E C 2.114 178.762 176.600 0.079 0.000 0.982 111 E CA 0.973 57.426 56.400 0.088 0.000 0.809 111 E CB -0.068 29.687 29.700 0.092 0.000 0.756 111 E HN 0.357 nan 8.360 nan 0.000 0.459 112 L N 0.652 121.940 121.223 0.108 0.000 1.990 112 L HA -0.197 4.144 4.340 0.002 0.000 0.213 112 L C 2.253 179.123 176.870 -0.001 0.000 1.072 112 L CA 1.596 56.453 54.840 0.029 0.000 0.755 112 L CB -0.615 41.465 42.059 0.037 0.000 0.889 112 L HN 0.026 nan 8.230 nan 0.000 0.432 113 V N 0.013 119.956 119.914 0.048 0.000 2.407 113 V HA -0.269 3.852 4.120 0.002 0.000 0.248 113 V C 2.774 178.909 176.094 0.069 0.000 1.055 113 V CA 1.583 63.918 62.300 0.059 0.000 1.049 113 V CB -1.363 30.540 31.823 0.133 0.000 0.662 113 V HN 0.636 nan 8.190 nan 0.000 0.455 114 A N 0.036 122.896 122.820 0.065 0.000 1.898 114 A HA -0.181 4.140 4.320 0.002 0.000 0.216 114 A C 2.386 179.997 177.584 0.044 0.000 1.181 114 A CA 1.558 53.633 52.037 0.062 0.000 0.620 114 A CB -0.429 18.605 19.000 0.056 0.000 0.819 114 A HN 0.503 nan 8.150 nan 0.000 0.442 115 R N -0.563 119.952 120.500 0.026 0.000 2.092 115 R HA -0.011 4.330 4.340 0.002 0.000 0.231 115 R C 1.985 178.281 176.300 -0.007 0.000 1.119 115 R CA 1.418 57.525 56.100 0.012 0.000 0.970 115 R CB -0.515 29.788 30.300 0.004 0.000 0.864 115 R HN 0.547 nan 8.270 nan 0.000 0.440 116 I N 1.292 121.837 120.570 -0.041 0.000 2.127 116 I HA -0.338 3.833 4.170 0.002 0.000 0.241 116 I C 2.221 178.337 176.117 -0.001 0.000 1.075 116 I CA 1.620 62.870 61.300 -0.085 0.000 1.334 116 I CB -0.217 37.631 38.000 -0.252 0.000 1.040 116 I HN 0.138 nan 8.210 nan 0.000 0.405 117 K N 0.695 121.138 120.400 0.072 0.000 2.063 117 K HA -0.180 4.141 4.320 0.002 0.000 0.208 117 K C 2.265 178.907 176.600 0.071 0.000 1.048 117 K CA 1.527 57.889 56.287 0.125 0.000 0.928 117 K CB -0.348 32.239 32.500 0.145 0.000 0.713 117 K HN 0.340 nan 8.250 nan 0.000 0.442 118 A N 1.135 123.984 122.820 0.049 0.000 1.873 118 A HA -0.178 4.143 4.320 0.002 0.000 0.218 118 A C 2.419 180.020 177.584 0.028 0.000 1.193 118 A CA 1.863 53.921 52.037 0.035 0.000 0.629 118 A CB -0.874 18.144 19.000 0.030 0.000 0.826 118 A HN 0.091 nan 8.150 nan 0.000 0.447 119 V N -0.095 119.832 119.914 0.021 0.000 2.343 119 V HA -0.305 3.816 4.120 0.002 0.000 0.247 119 V C 2.661 178.767 176.094 0.021 0.000 1.051 119 V CA 2.192 64.501 62.300 0.015 0.000 1.036 119 V CB -0.695 31.130 31.823 0.003 0.000 0.654 119 V HN 0.562 nan 8.190 nan 0.000 0.451 120 M N -0.880 118.740 119.600 0.033 0.000 2.175 120 M HA -0.172 4.309 4.480 0.002 0.000 0.264 120 M C 2.425 178.750 176.300 0.042 0.000 1.063 120 M CA 1.590 56.918 55.300 0.047 0.000 1.119 120 M CB -0.531 32.121 32.600 0.087 0.000 1.377 120 M HN 0.165 nan 8.290 nan 0.000 0.415 121 R N -0.023 120.502 120.500 0.042 0.000 2.139 121 R HA -0.075 4.266 4.340 0.002 0.000 0.243 121 R C 1.217 177.529 176.300 0.020 0.000 1.145 121 R CA 1.245 57.364 56.100 0.031 0.000 0.976 121 R CB 0.184 30.503 30.300 0.032 0.000 0.866 121 R HN 0.222 nan 8.270 nan 0.000 0.449 122 R N 0.000 120.510 120.500 0.017 0.000 2.786 122 R HA 0.000 4.341 4.340 0.002 0.000 0.208 122 R CA 0.000 56.106 56.100 0.010 0.000 0.921 122 R CB 0.000 30.305 30.300 0.009 0.000 0.687 122 R HN 0.000 nan 8.270 nan 0.000 0.535