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 1pey_1_C DATA FIRST_RESID 2 DATA SEQUENCE MNEKILIVDD QSGIRILLNE VFNKEGYQTF QAANGLQALD IVTKERPDLV DATA SEQUENCE LLDMKIPGMD GIEILKRMKV IDENIRVIIM TAYGELDMIQ ESKELGALTH DATA SEQUENCE FAKPFDIDEI RDAVKKYLPL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.317 176.300 0.029 0.000 1.140 2 M CA 0.000 55.313 55.300 0.021 0.000 0.988 2 M CB 0.000 32.620 32.600 0.034 0.000 1.302 3 N N 0.032 118.750 118.700 0.030 0.000 2.458 3 N HA 0.417 5.153 4.740 -0.006 0.000 0.271 3 N C -1.169 174.420 175.510 0.131 0.000 1.210 3 N CA -0.903 52.175 53.050 0.047 0.000 0.978 3 N CB 0.777 39.241 38.487 -0.038 0.000 1.206 3 N HN 0.465 nan 8.380 nan 0.000 0.536 4 E N 0.794 121.125 120.200 0.219 0.000 2.404 4 E HA 0.069 4.416 4.350 -0.006 0.000 0.261 4 E C -0.848 175.909 176.600 0.262 0.000 1.074 4 E CA 0.345 56.886 56.400 0.235 0.000 0.917 4 E CB 0.504 30.351 29.700 0.244 0.000 0.965 4 E HN 0.243 nan 8.360 nan 0.000 0.433 5 K N 1.452 121.952 120.400 0.168 0.000 2.185 5 K HA 0.482 4.799 4.320 -0.006 0.000 0.269 5 K C -0.647 176.004 176.600 0.085 0.000 0.987 5 K CA -0.120 56.292 56.287 0.210 0.000 0.865 5 K CB 1.007 33.648 32.500 0.237 0.000 1.090 5 K HN 0.366 nan 8.250 nan 0.000 0.450 6 I N 3.758 124.385 120.570 0.095 0.000 2.436 6 I HA 0.270 4.437 4.170 -0.006 0.000 0.289 6 I C -1.225 174.938 176.117 0.076 0.000 1.010 6 I CA -1.248 60.008 61.300 -0.073 0.000 1.098 6 I CB 1.532 39.317 38.000 -0.359 0.000 1.266 6 I HN 0.314 nan 8.210 nan 0.000 0.434 7 L N 8.305 129.541 121.223 0.022 0.000 2.282 7 L HA 0.597 4.934 4.340 -0.006 0.000 0.288 7 L C -0.866 176.026 176.870 0.037 0.000 1.033 7 L CA 0.017 54.904 54.840 0.079 0.000 0.807 7 L CB 1.063 43.128 42.059 0.009 0.000 1.209 7 L HN 0.410 nan 8.230 nan 0.000 0.423 8 I N 6.029 126.650 120.570 0.085 0.000 2.355 8 I HA 0.376 4.543 4.170 -0.006 0.000 0.288 8 I C -0.813 175.351 176.117 0.079 0.000 0.999 8 I CA -0.673 60.674 61.300 0.079 0.000 1.163 8 I CB 1.637 39.711 38.000 0.123 0.000 1.316 8 I HN 0.283 nan 8.210 nan 0.000 0.454 9 V N 5.627 125.578 119.914 0.062 0.000 2.357 9 V HA 0.528 4.645 4.120 -0.006 0.000 0.284 9 V C -0.454 175.682 176.094 0.070 0.000 1.018 9 V CA -0.358 61.977 62.300 0.059 0.000 0.841 9 V CB 1.473 33.321 31.823 0.041 0.000 0.991 9 V HN 0.695 nan 8.190 nan 0.000 0.437 10 D N 2.844 123.288 120.400 0.074 0.000 2.769 10 D HA 0.120 4.756 4.640 -0.006 0.000 0.219 10 D C -0.127 176.215 176.300 0.069 0.000 1.245 10 D CA -0.262 53.788 54.000 0.083 0.000 0.801 10 D CB 2.729 43.594 40.800 0.109 0.000 1.598 10 D HN 0.613 nan 8.370 nan 0.000 0.485 11 D N 1.386 121.823 120.400 0.062 0.000 2.323 11 D HA -0.086 4.550 4.640 -0.006 0.000 0.209 11 D C 0.016 176.344 176.300 0.047 0.000 0.973 11 D CA 0.371 54.401 54.000 0.050 0.000 0.874 11 D CB 0.351 41.176 40.800 0.043 0.000 0.930 11 D HN 0.327 nan 8.370 nan 0.000 0.521 12 Q N 1.194 121.026 119.800 0.054 0.000 2.361 12 Q HA 0.146 4.483 4.340 -0.006 0.000 0.250 12 Q C 0.870 176.898 176.000 0.046 0.000 1.023 12 Q CA -0.259 55.571 55.803 0.045 0.000 0.915 12 Q CB 1.725 30.489 28.738 0.044 0.000 1.238 12 Q HN 0.028 nan 8.270 nan 0.000 0.451 13 S N 2.949 118.671 115.700 0.036 0.000 2.380 13 S HA -0.207 4.260 4.470 -0.006 0.000 0.229 13 S C 1.681 176.301 174.600 0.032 0.000 1.043 13 S CA 2.027 60.248 58.200 0.034 0.000 1.038 13 S CB -0.146 63.069 63.200 0.025 0.000 0.872 13 S HN 0.876 nan 8.310 nan 0.000 0.456 14 G N 0.972 109.786 108.800 0.024 0.000 2.414 14 G HA2 -0.143 3.814 3.960 -0.006 0.000 0.215 14 G HA3 -0.143 3.814 3.960 -0.006 0.000 0.215 14 G C 1.402 176.318 174.900 0.026 0.000 1.188 14 G CA 0.903 46.013 45.100 0.017 0.000 0.783 14 G HN 0.549 nan 8.290 nan 0.000 0.537 15 I N 0.425 121.017 120.570 0.036 0.000 2.286 15 I HA -0.031 4.136 4.170 -0.006 0.000 0.248 15 I C 2.659 178.842 176.117 0.111 0.000 1.115 15 I CA 1.288 62.628 61.300 0.067 0.000 1.392 15 I CB -0.215 37.832 38.000 0.078 0.000 1.065 15 I HN 0.138 nan 8.210 nan 0.000 0.418 16 R N 0.409 120.967 120.500 0.097 0.000 2.073 16 R HA -0.134 4.202 4.340 -0.006 0.000 0.234 16 R C 2.354 178.705 176.300 0.085 0.000 1.134 16 R CA 2.012 58.173 56.100 0.102 0.000 0.952 16 R CB -0.372 29.979 30.300 0.084 0.000 0.850 16 R HN 0.388 nan 8.270 nan 0.000 0.433 17 I N 0.880 121.485 120.570 0.059 0.000 2.361 17 I HA -0.277 3.890 4.170 -0.006 0.000 0.251 17 I C 2.390 178.528 176.117 0.035 0.000 1.133 17 I CA 0.800 62.125 61.300 0.042 0.000 1.413 17 I CB -0.117 37.899 38.000 0.027 0.000 1.073 17 I HN 0.306 nan 8.210 nan 0.000 0.424 18 L N 0.412 121.656 121.223 0.035 0.000 2.027 18 L HA -0.209 4.127 4.340 -0.006 0.000 0.206 18 L C 2.464 179.335 176.870 0.002 0.000 1.074 18 L CA 1.539 56.388 54.840 0.015 0.000 0.745 18 L CB -0.105 41.965 42.059 0.018 0.000 0.898 18 L HN 0.163 nan 8.230 nan 0.000 0.433 19 L N -0.081 121.172 121.223 0.050 0.000 2.083 19 L HA -0.248 4.089 4.340 -0.006 0.000 0.209 19 L C 2.303 179.206 176.870 0.055 0.000 1.083 19 L CA 1.491 56.342 54.840 0.020 0.000 0.752 19 L CB -0.727 41.428 42.059 0.161 0.000 0.899 19 L HN 0.425 nan 8.230 nan 0.000 0.433 20 N N 0.060 118.822 118.700 0.104 0.000 2.069 20 N HA -0.262 4.475 4.740 -0.006 0.000 0.191 20 N C 1.908 177.461 175.510 0.072 0.000 1.031 20 N CA 1.457 54.579 53.050 0.121 0.000 0.852 20 N CB -0.053 38.480 38.487 0.077 0.000 1.018 20 N HN 0.188 nan 8.380 nan 0.000 0.423 21 E N 0.073 120.283 120.200 0.016 0.000 2.077 21 E HA -0.126 4.220 4.350 -0.006 0.000 0.193 21 E C 1.950 178.522 176.600 -0.046 0.000 0.989 21 E CA 0.954 57.349 56.400 -0.010 0.000 0.800 21 E CB -0.202 29.485 29.700 -0.020 0.000 0.746 21 E HN 0.251 nan 8.360 nan 0.000 0.452 22 V N 0.618 120.448 119.914 -0.139 0.000 2.255 22 V HA -0.269 3.848 4.120 -0.006 0.000 0.247 22 V C 2.237 178.171 176.094 -0.267 0.000 1.051 22 V CA 2.007 64.134 62.300 -0.287 0.000 1.018 22 V CB -0.661 30.832 31.823 -0.550 0.000 0.641 22 V HN 0.191 nan 8.190 nan 0.000 0.445 23 F N 0.131 120.120 119.950 0.064 0.000 2.456 23 F HA 0.026 4.549 4.527 -0.006 0.000 0.298 23 F C 2.143 178.049 175.800 0.176 0.000 1.104 23 F CA 1.154 59.243 58.000 0.148 0.000 1.435 23 F CB -0.950 38.097 39.000 0.079 0.000 1.078 23 F HN 0.161 nan 8.300 nan 0.000 0.546 24 N N 0.303 119.135 118.700 0.219 0.000 2.188 24 N HA -0.134 4.602 4.740 -0.006 0.000 0.184 24 N C 1.610 177.165 175.510 0.075 0.000 1.018 24 N CA 0.916 54.043 53.050 0.128 0.000 0.858 24 N CB 0.066 38.590 38.487 0.061 0.000 0.989 24 N HN -0.151 nan 8.380 nan 0.000 0.426 25 K N 0.464 120.893 120.400 0.048 0.000 2.525 25 K HA 0.040 4.356 4.320 -0.006 0.000 0.192 25 K C 0.717 177.325 176.600 0.013 0.000 1.029 25 K CA 0.476 56.770 56.287 0.012 0.000 1.029 25 K CB 0.304 32.797 32.500 -0.012 0.000 0.814 25 K HN 0.331 nan 8.250 nan 0.000 0.503 26 E N -0.582 119.656 120.200 0.062 0.000 2.400 26 E HA 0.050 4.397 4.350 -0.006 0.000 0.195 26 E C 1.076 177.587 176.600 -0.149 0.000 1.012 26 E CA 0.565 56.981 56.400 0.028 0.000 0.875 26 E CB 0.669 30.510 29.700 0.235 0.000 0.859 26 E HN 0.423 nan 8.360 nan 0.000 0.498 27 G N 0.399 109.128 108.800 -0.118 0.000 2.205 27 G HA2 -0.213 3.743 3.960 -0.006 0.000 0.180 27 G HA3 -0.213 3.743 3.960 -0.006 0.000 0.180 27 G C -0.174 174.602 174.900 -0.207 0.000 1.004 27 G CA -0.374 44.609 45.100 -0.196 0.000 0.670 27 G HN 0.126 nan 8.290 nan 0.000 0.496 28 Y N 1.668 122.006 120.300 0.063 0.000 2.304 28 Y HA 0.524 5.071 4.550 -0.005 0.000 0.327 28 Y C 1.204 177.125 175.900 0.035 0.000 1.209 28 Y CA -0.182 57.953 58.100 0.058 0.000 1.299 28 Y CB 0.598 39.103 38.460 0.076 0.000 1.249 28 Y HN 0.180 nan 8.280 nan 0.000 0.519 29 Q N 2.025 121.951 119.800 0.209 0.000 2.307 29 Q HA 0.266 4.602 4.340 -0.006 0.000 0.259 29 Q C -0.215 175.815 176.000 0.051 0.000 0.998 29 Q CA -0.480 55.365 55.803 0.070 0.000 0.923 29 Q CB 0.569 29.381 28.738 0.122 0.000 1.196 29 Q HN 0.720 nan 8.270 nan 0.000 0.416 30 T N -0.694 113.784 114.554 -0.127 0.000 2.925 30 T HA 0.745 5.091 4.350 -0.006 0.000 0.285 30 T C -0.541 173.909 174.700 -0.416 0.000 1.021 30 T CA -0.585 61.467 62.100 -0.081 0.000 1.042 30 T CB 0.809 69.701 68.868 0.039 0.000 1.037 30 T HN 0.308 nan 8.240 nan 0.000 0.481 31 F N -0.150 119.823 119.950 0.039 0.000 2.599 31 F HA 0.559 5.082 4.527 -0.006 0.000 0.311 31 F C 0.072 175.892 175.800 0.032 0.000 1.076 31 F CA -0.956 57.062 58.000 0.030 0.000 0.937 31 F CB 2.610 41.620 39.000 0.016 0.000 1.282 31 F HN 0.566 nan 8.300 nan 0.000 0.460 32 Q N 1.316 121.240 119.800 0.206 0.000 2.394 32 Q HA 0.888 5.225 4.340 -0.006 0.000 0.273 32 Q C -1.373 174.695 176.000 0.114 0.000 1.089 32 Q CA -1.345 54.537 55.803 0.133 0.000 0.812 32 Q CB 3.023 31.816 28.738 0.091 0.000 1.353 32 Q HN 0.753 nan 8.270 nan 0.000 0.438 33 A N 0.434 123.307 122.820 0.087 0.000 2.455 33 A HA 0.739 5.056 4.320 -0.006 0.000 0.300 33 A C -0.503 177.115 177.584 0.057 0.000 1.040 33 A CA -0.298 51.779 52.037 0.066 0.000 0.697 33 A CB 1.509 20.541 19.000 0.054 0.000 1.265 33 A HN 0.781 nan 8.150 nan 0.000 0.407 34 A N 1.712 124.561 122.820 0.048 0.000 2.303 34 A HA 0.468 4.785 4.320 -0.006 0.000 0.217 34 A C 0.462 178.069 177.584 0.038 0.000 1.205 34 A CA 1.014 53.077 52.037 0.044 0.000 0.875 34 A CB -0.404 18.620 19.000 0.039 0.000 0.910 34 A HN 1.351 nan 8.150 nan 0.000 0.501 35 N N -4.183 114.537 118.700 0.034 0.000 3.106 35 N HA 0.410 5.147 4.740 -0.006 0.000 0.253 35 N C 0.839 176.363 175.510 0.022 0.000 1.506 35 N CA -0.022 53.045 53.050 0.027 0.000 0.876 35 N CB 0.180 38.681 38.487 0.023 0.000 1.452 35 N HN -0.107 nan 8.380 nan 0.000 0.542 36 G N -0.397 108.413 108.800 0.017 0.000 2.408 36 G HA2 -0.175 3.781 3.960 -0.006 0.000 0.217 36 G HA3 -0.175 3.781 3.960 -0.006 0.000 0.217 36 G C 1.055 175.959 174.900 0.007 0.000 1.150 36 G CA 1.103 46.210 45.100 0.011 0.000 0.776 36 G HN 0.622 nan 8.290 nan 0.000 0.542 37 L N -0.819 120.409 121.223 0.008 0.000 2.209 37 L HA 0.176 4.513 4.340 -0.006 0.000 0.207 37 L C 2.628 179.502 176.870 0.006 0.000 1.094 37 L CA 1.200 56.043 54.840 0.005 0.000 0.790 37 L CB -0.262 41.801 42.059 0.005 0.000 0.932 37 L HN 0.192 nan 8.230 nan 0.000 0.447 38 Q N 0.565 120.373 119.800 0.013 0.000 2.124 38 Q HA -0.176 4.161 4.340 -0.006 0.000 0.202 38 Q C 2.363 178.370 176.000 0.012 0.000 0.977 38 Q CA 1.618 57.432 55.803 0.018 0.000 0.850 38 Q CB -0.388 28.368 28.738 0.030 0.000 0.901 38 Q HN 0.757 nan 8.270 nan 0.000 0.429 39 A N 1.238 124.064 122.820 0.010 0.000 1.858 39 A HA -0.154 4.163 4.320 -0.006 0.000 0.216 39 A C 2.105 179.676 177.584 -0.021 0.000 1.190 39 A CA 1.094 53.131 52.037 -0.001 0.000 0.617 39 A CB -0.755 18.248 19.000 0.005 0.000 0.827 39 A HN 0.281 nan 8.150 nan 0.000 0.443 40 L N -0.457 120.756 121.223 -0.017 0.000 2.131 40 L HA -0.202 4.134 4.340 -0.006 0.000 0.210 40 L C 2.093 178.944 176.870 -0.032 0.000 1.092 40 L CA 1.366 56.191 54.840 -0.025 0.000 0.759 40 L CB -0.693 41.355 42.059 -0.017 0.000 0.903 40 L HN 0.378 nan 8.230 nan 0.000 0.435 41 D N 0.388 120.773 120.400 -0.024 0.000 2.084 41 D HA -0.150 4.486 4.640 -0.006 0.000 0.194 41 D C 2.284 178.554 176.300 -0.050 0.000 0.990 41 D CA 1.321 55.305 54.000 -0.026 0.000 0.826 41 D CB -0.049 40.745 40.800 -0.010 0.000 0.971 41 D HN 0.315 nan 8.370 nan 0.000 0.453 42 I N 0.766 121.301 120.570 -0.059 0.000 2.286 42 I HA -0.217 3.950 4.170 -0.006 0.000 0.248 42 I C 2.427 178.434 176.117 -0.183 0.000 1.115 42 I CA 0.488 61.712 61.300 -0.126 0.000 1.392 42 I CB -0.098 37.835 38.000 -0.110 0.000 1.065 42 I HN -0.117 nan 8.210 nan 0.000 0.418 43 V N 0.530 120.368 119.914 -0.126 0.000 2.295 43 V HA -0.275 3.842 4.120 -0.006 0.000 0.246 43 V C 2.504 178.533 176.094 -0.109 0.000 1.049 43 V CA 2.462 64.688 62.300 -0.124 0.000 1.024 43 V CB -0.978 30.796 31.823 -0.081 0.000 0.648 43 V HN 0.461 nan 8.190 nan 0.000 0.447 44 T N -0.242 114.264 114.554 -0.080 0.000 2.652 44 T HA -0.279 4.068 4.350 -0.006 0.000 0.267 44 T C 1.958 176.616 174.700 -0.070 0.000 1.039 44 T CA 2.107 64.169 62.100 -0.062 0.000 1.153 44 T CB -0.211 68.630 68.868 -0.043 0.000 0.863 44 T HN 0.461 nan 8.240 nan 0.000 0.428 45 K N 0.383 120.735 120.400 -0.080 0.000 2.062 45 K HA -0.075 4.241 4.320 -0.006 0.000 0.205 45 K C 2.076 178.609 176.600 -0.111 0.000 1.051 45 K CA 1.081 57.322 56.287 -0.076 0.000 0.941 45 K CB 0.158 32.624 32.500 -0.056 0.000 0.719 45 K HN 0.188 nan 8.250 nan 0.000 0.440 46 E N 0.402 120.477 120.200 -0.208 0.000 2.307 46 E HA 0.026 4.372 4.350 -0.006 0.000 0.195 46 E C -0.239 176.227 176.600 -0.224 0.000 0.975 46 E CA 0.109 56.333 56.400 -0.293 0.000 0.878 46 E CB 0.271 29.525 29.700 -0.744 0.000 0.845 46 E HN 0.222 nan 8.360 nan 0.000 0.488 47 R N 0.828 121.212 120.500 -0.193 0.000 3.079 47 R HA -0.131 4.206 4.340 -0.006 0.000 0.254 47 R C -2.431 173.789 176.300 -0.133 0.000 0.900 47 R CA -0.052 55.970 56.100 -0.131 0.000 0.641 47 R CB -1.825 28.426 30.300 -0.082 0.000 1.307 47 R HN 0.180 nan 8.270 nan 0.000 0.477 48 P HA 0.036 nan 4.420 nan 0.000 0.272 48 P C 0.020 177.276 177.300 -0.072 0.000 1.230 48 P CA -0.143 62.883 63.100 -0.125 0.000 0.788 48 P CB 0.610 32.222 31.700 -0.146 0.000 0.949 49 D N -0.247 120.126 120.400 -0.044 0.000 2.213 49 D HA 0.095 4.731 4.640 -0.006 0.000 0.205 49 D C 0.142 176.403 176.300 -0.066 0.000 0.961 49 D CA 0.957 54.933 54.000 -0.041 0.000 0.853 49 D CB 0.028 40.820 40.800 -0.013 0.000 0.967 49 D HN 0.086 nan 8.370 nan 0.000 0.496 50 L N 0.126 121.293 121.223 -0.093 0.000 2.445 50 L HA 0.526 4.863 4.340 -0.006 0.000 0.262 50 L C -1.738 175.062 176.870 -0.117 0.000 0.974 50 L CA -0.962 53.810 54.840 -0.115 0.000 0.822 50 L CB 2.240 44.203 42.059 -0.160 0.000 1.339 50 L HN -0.273 nan 8.230 nan 0.000 0.409 51 V N 4.890 124.748 119.914 -0.093 0.000 2.656 51 V HA 0.498 4.614 4.120 -0.006 0.000 0.307 51 V C -0.807 175.254 176.094 -0.056 0.000 1.051 51 V CA -0.662 61.596 62.300 -0.070 0.000 0.893 51 V CB 1.984 33.779 31.823 -0.046 0.000 0.999 51 V HN 0.528 nan 8.190 nan 0.000 0.426 52 L N 5.204 126.398 121.223 -0.049 0.000 2.272 52 L HA 0.474 4.810 4.340 -0.006 0.000 0.284 52 L C -0.571 176.308 176.870 0.016 0.000 1.045 52 L CA -0.213 54.615 54.840 -0.019 0.000 0.842 52 L CB 1.149 43.189 42.059 -0.032 0.000 1.224 52 L HN 0.540 nan 8.230 nan 0.000 0.430 53 L N 4.499 125.740 121.223 0.030 0.000 2.264 53 L HA 0.331 4.667 4.340 -0.006 0.000 0.287 53 L C 0.026 176.933 176.870 0.062 0.000 1.039 53 L CA -0.246 54.618 54.840 0.039 0.000 0.829 53 L CB 0.992 43.066 42.059 0.026 0.000 1.211 53 L HN 0.389 nan 8.230 nan 0.000 0.427 54 D N 4.972 125.416 120.400 0.072 0.000 2.346 54 D HA 0.012 4.649 4.640 -0.006 0.000 0.260 54 D C 0.911 177.255 176.300 0.074 0.000 1.252 54 D CA -0.035 54.021 54.000 0.093 0.000 0.895 54 D CB 0.848 41.708 40.800 0.100 0.000 1.097 54 D HN 0.454 nan 8.370 nan 0.000 0.489 55 M N 2.836 122.482 119.600 0.077 0.000 2.619 55 M HA -0.011 4.466 4.480 -0.006 0.000 0.251 55 M C 0.241 176.571 176.300 0.050 0.000 1.106 55 M CA 0.716 56.050 55.300 0.056 0.000 1.086 55 M CB -0.323 32.308 32.600 0.051 0.000 1.465 55 M HN 0.188 nan 8.290 nan 0.000 0.506 56 K N 1.336 121.773 120.400 0.062 0.000 2.606 56 K HA 0.517 4.833 4.320 -0.006 0.000 0.196 56 K C -0.765 175.865 176.600 0.050 0.000 1.048 56 K CA 0.011 56.329 56.287 0.053 0.000 1.017 56 K CB 1.149 33.685 32.500 0.060 0.000 1.413 56 K HN 0.225 nan 8.250 nan 0.000 0.568 57 I N 2.930 123.524 120.570 0.041 0.000 2.382 57 I HA 0.225 4.391 4.170 -0.006 0.000 0.286 57 I C -2.290 173.845 176.117 0.029 0.000 1.002 57 I CA -2.488 58.835 61.300 0.038 0.000 1.135 57 I CB 1.978 40.001 38.000 0.037 0.000 1.288 57 I HN 0.016 nan 8.210 nan 0.000 0.448 58 P HA -0.005 nan 4.420 nan 0.000 0.260 58 P C 0.886 178.197 177.300 0.018 0.000 1.172 58 P CA 0.896 64.009 63.100 0.021 0.000 0.760 58 P CB 0.401 32.113 31.700 0.020 0.000 0.773 59 G N 2.366 111.175 108.800 0.015 0.000 2.199 59 G HA2 -0.296 3.660 3.960 -0.006 0.000 0.254 59 G HA3 -0.296 3.660 3.960 -0.006 0.000 0.254 59 G C 0.076 174.983 174.900 0.012 0.000 0.982 59 G CA 0.098 45.206 45.100 0.013 0.000 0.632 59 G HN 0.593 nan 8.290 nan 0.000 0.529 60 M N 1.511 121.120 119.600 0.015 0.000 2.294 60 M HA 0.493 4.970 4.480 -0.006 0.000 0.335 60 M C -1.348 174.959 176.300 0.013 0.000 1.079 60 M CA -0.766 54.542 55.300 0.014 0.000 0.982 60 M CB 1.357 33.968 32.600 0.018 0.000 1.651 60 M HN 0.036 nan 8.290 nan 0.000 0.437 61 D N 3.557 123.962 120.400 0.009 0.000 2.411 61 D HA 0.270 4.907 4.640 -0.006 0.000 0.225 61 D C 1.114 177.417 176.300 0.006 0.000 1.156 61 D CA 0.107 54.111 54.000 0.006 0.000 0.874 61 D CB 1.244 42.045 40.800 0.002 0.000 1.034 61 D HN 0.866 nan 8.370 nan 0.000 0.502 62 G N 4.278 113.083 108.800 0.009 0.000 2.469 62 G HA2 -0.254 3.703 3.960 -0.006 0.000 0.219 62 G HA3 -0.254 3.703 3.960 -0.006 0.000 0.219 62 G C 1.534 176.435 174.900 0.002 0.000 1.150 62 G CA 0.349 45.455 45.100 0.010 0.000 0.763 62 G HN 0.574 nan 8.290 nan 0.000 0.561 63 I N 1.050 121.618 120.570 -0.003 0.000 2.226 63 I HA -0.109 4.058 4.170 -0.006 0.000 0.245 63 I C 2.593 178.704 176.117 -0.010 0.000 1.100 63 I CA 1.531 62.825 61.300 -0.009 0.000 1.374 63 I CB -0.949 37.043 38.000 -0.013 0.000 1.057 63 I HN 0.238 nan 8.210 nan 0.000 0.413 64 E N 1.562 121.758 120.200 -0.007 0.000 2.051 64 E HA -0.184 4.162 4.350 -0.006 0.000 0.192 64 E C 2.154 178.749 176.600 -0.009 0.000 0.991 64 E CA 1.262 57.657 56.400 -0.008 0.000 0.799 64 E CB -0.193 29.504 29.700 -0.006 0.000 0.748 64 E HN 0.259 nan 8.360 nan 0.000 0.449 65 I N 0.756 121.322 120.570 -0.006 0.000 2.163 65 I HA -0.246 3.921 4.170 -0.006 0.000 0.243 65 I C 2.428 178.538 176.117 -0.012 0.000 1.085 65 I CA 0.978 62.274 61.300 -0.007 0.000 1.347 65 I CB -1.342 36.657 38.000 -0.001 0.000 1.044 65 I HN 0.283 nan 8.210 nan 0.000 0.408 66 L N 1.283 122.499 121.223 -0.012 0.000 2.012 66 L HA -0.238 4.099 4.340 -0.006 0.000 0.210 66 L C 2.602 179.459 176.870 -0.021 0.000 1.073 66 L CA 2.105 56.935 54.840 -0.017 0.000 0.748 66 L CB -0.915 41.135 42.059 -0.016 0.000 0.891 66 L HN 0.176 nan 8.230 nan 0.000 0.431 67 K N -0.985 119.404 120.400 -0.018 0.000 2.009 67 K HA -0.218 4.099 4.320 -0.006 0.000 0.210 67 K C 2.260 178.848 176.600 -0.020 0.000 1.049 67 K CA 1.561 57.836 56.287 -0.019 0.000 0.929 67 K CB -0.133 32.357 32.500 -0.016 0.000 0.714 67 K HN 0.251 nan 8.250 nan 0.000 0.440 68 R N 0.360 120.849 120.500 -0.018 0.000 2.096 68 R HA -0.152 4.185 4.340 -0.006 0.000 0.240 68 R C 2.399 178.685 176.300 -0.023 0.000 1.139 68 R CA 1.900 57.989 56.100 -0.019 0.000 0.952 68 R CB -0.748 29.543 30.300 -0.016 0.000 0.854 68 R HN 0.426 nan 8.270 nan 0.000 0.436 69 M N 0.672 120.257 119.600 -0.026 0.000 2.106 69 M HA -0.189 4.287 4.480 -0.006 0.000 0.259 69 M C 2.101 178.380 176.300 -0.035 0.000 1.068 69 M CA 1.656 56.937 55.300 -0.032 0.000 1.100 69 M CB -0.209 32.370 32.600 -0.034 0.000 1.351 69 M HN -0.046 nan 8.290 nan 0.000 0.404 70 K N -0.218 120.163 120.400 -0.032 0.000 2.148 70 K HA -0.063 4.253 4.320 -0.006 0.000 0.204 70 K C 1.890 178.472 176.600 -0.029 0.000 1.050 70 K CA 1.081 57.348 56.287 -0.032 0.000 0.942 70 K CB -0.513 31.968 32.500 -0.031 0.000 0.724 70 K HN 0.268 nan 8.250 nan 0.000 0.446 71 V N 1.728 121.626 119.914 -0.026 0.000 2.255 71 V HA -0.201 3.916 4.120 -0.006 0.000 0.243 71 V C 2.361 178.440 176.094 -0.025 0.000 1.038 71 V CA 1.395 63.681 62.300 -0.023 0.000 1.008 71 V CB -0.378 31.433 31.823 -0.020 0.000 0.645 71 V HN 0.165 nan 8.190 nan 0.000 0.449 72 I N 0.191 120.745 120.570 -0.027 0.000 2.194 72 I HA -0.194 3.972 4.170 -0.006 0.000 0.246 72 I C 0.896 176.993 176.117 -0.033 0.000 1.093 72 I CA 1.761 63.044 61.300 -0.030 0.000 1.355 72 I CB -0.054 37.926 38.000 -0.034 0.000 1.046 72 I HN 0.373 nan 8.210 nan 0.000 0.413 73 D N 0.027 120.405 120.400 -0.036 0.000 2.330 73 D HA 0.032 4.669 4.640 -0.006 0.000 0.249 73 D C 0.838 177.116 176.300 -0.036 0.000 1.306 73 D CA -0.302 53.675 54.000 -0.038 0.000 0.956 73 D CB 0.717 41.488 40.800 -0.048 0.000 1.261 73 D HN 0.348 nan 8.370 nan 0.000 0.544 74 E N 2.041 122.223 120.200 -0.031 0.000 2.333 74 E HA -0.194 4.152 4.350 -0.006 0.000 0.198 74 E C 0.371 176.951 176.600 -0.033 0.000 1.007 74 E CA 0.600 56.981 56.400 -0.031 0.000 0.845 74 E CB 0.050 29.735 29.700 -0.026 0.000 0.766 74 E HN 0.164 nan 8.360 nan 0.000 0.507 75 N N 0.739 119.419 118.700 -0.033 0.000 2.467 75 N HA 0.100 4.836 4.740 -0.006 0.000 0.184 75 N C 0.563 176.048 175.510 -0.042 0.000 1.106 75 N CA 0.064 53.094 53.050 -0.034 0.000 0.892 75 N CB 0.094 38.565 38.487 -0.027 0.000 0.969 75 N HN 0.298 nan 8.380 nan 0.000 0.454 76 I N 1.325 121.867 120.570 -0.047 0.000 2.813 76 I HA -0.073 4.094 4.170 -0.006 0.000 0.287 76 I C 0.173 176.252 176.117 -0.064 0.000 1.196 76 I CA 0.097 61.364 61.300 -0.055 0.000 1.421 76 I CB 0.539 38.505 38.000 -0.057 0.000 1.365 76 I HN -0.090 nan 8.210 nan 0.000 0.591 77 R N 5.126 125.581 120.500 -0.074 0.000 2.589 77 R HA 0.712 5.049 4.340 -0.006 0.000 0.293 77 R C -1.497 174.749 176.300 -0.090 0.000 0.963 77 R CA -0.715 55.327 56.100 -0.097 0.000 0.905 77 R CB 2.141 32.369 30.300 -0.120 0.000 1.144 77 R HN 0.387 nan 8.270 nan 0.000 0.459 78 V N 4.300 124.159 119.914 -0.091 0.000 2.789 78 V HA 0.519 4.635 4.120 -0.006 0.000 0.311 78 V C -0.504 175.564 176.094 -0.044 0.000 1.073 78 V CA -0.751 61.513 62.300 -0.060 0.000 0.921 78 V CB 2.316 34.114 31.823 -0.042 0.000 1.009 78 V HN 0.628 nan 8.190 nan 0.000 0.426 79 I N 5.075 125.649 120.570 0.006 0.000 2.418 79 I HA 0.524 4.690 4.170 -0.006 0.000 0.287 79 I C -0.260 175.909 176.117 0.087 0.000 1.008 79 I CA -0.552 60.794 61.300 0.077 0.000 1.104 79 I CB 1.828 39.939 38.000 0.186 0.000 1.264 79 I HN 0.623 nan 8.210 nan 0.000 0.438 80 I N 3.380 124.008 120.570 0.096 0.000 2.488 80 I HA 0.586 4.752 4.170 -0.006 0.000 0.299 80 I C -0.683 175.531 176.117 0.161 0.000 0.984 80 I CA -0.571 60.789 61.300 0.100 0.000 1.250 80 I CB 1.485 39.528 38.000 0.072 0.000 1.389 80 I HN 0.483 nan 8.210 nan 0.000 0.488 81 M N 5.350 125.040 119.600 0.150 0.000 2.243 81 M HA 0.405 4.881 4.480 -0.006 0.000 0.324 81 M C -0.268 176.147 176.300 0.192 0.000 1.031 81 M CA -0.505 54.916 55.300 0.202 0.000 0.949 81 M CB 2.133 34.831 32.600 0.163 0.000 1.615 81 M HN 0.843 nan 8.290 nan 0.000 0.430 82 T N -0.129 114.560 114.554 0.226 0.000 2.938 82 T HA 0.868 5.215 4.350 -0.006 0.000 0.285 82 T C -0.036 174.787 174.700 0.204 0.000 1.028 82 T CA -0.966 61.241 62.100 0.178 0.000 1.005 82 T CB 1.731 70.690 68.868 0.151 0.000 1.157 82 T HN 0.711 nan 8.240 nan 0.000 0.550 83 A N 0.371 123.283 122.820 0.154 0.000 2.304 83 A HA 0.478 4.795 4.320 -0.006 0.000 0.271 83 A C -0.477 177.226 177.584 0.198 0.000 1.091 83 A CA -0.685 51.450 52.037 0.163 0.000 0.812 83 A CB -0.231 18.835 19.000 0.111 0.000 1.056 83 A HN 0.885 nan 8.150 nan 0.000 0.489 84 Y N 1.589 121.938 120.300 0.082 0.000 2.601 84 Y HA 0.398 4.945 4.550 -0.004 0.000 0.350 84 Y C 0.967 176.901 175.900 0.057 0.000 1.230 84 Y CA 1.268 59.414 58.100 0.078 0.000 1.733 84 Y CB -0.632 37.866 38.460 0.064 0.000 1.497 84 Y HN 1.018 nan 8.280 nan 0.000 0.472 85 G N 2.239 110.990 108.800 -0.081 0.000 2.512 85 G HA2 -0.004 3.952 3.960 -0.006 0.000 0.181 85 G HA3 -0.004 3.952 3.960 -0.006 0.000 0.181 85 G C -0.842 174.017 174.900 -0.069 0.000 1.173 85 G CA -0.853 44.197 45.100 -0.084 0.000 0.988 85 G HN 0.095 nan 8.290 nan 0.000 0.485 86 E N 0.441 120.601 120.200 -0.067 0.000 0.749 86 E HA -0.163 4.183 4.350 -0.006 0.000 0.362 86 E C 1.566 178.103 176.600 -0.104 0.000 0.686 86 E CA 0.686 57.040 56.400 -0.076 0.000 1.367 86 E CB -0.228 29.444 29.700 -0.047 0.000 0.330 86 E HN 0.619 nan 8.360 nan 0.000 0.366 87 L N 4.777 125.948 121.223 -0.087 0.000 1.965 87 L HA -0.318 4.019 4.340 -0.006 0.000 0.226 87 L C 1.917 178.738 176.870 -0.080 0.000 1.083 87 L CA 2.443 57.232 54.840 -0.085 0.000 0.790 87 L CB -0.091 41.933 42.059 -0.059 0.000 0.898 87 L HN 0.544 nan 8.230 nan 0.000 0.439 88 D N -0.896 119.468 120.400 -0.060 0.000 2.144 88 D HA -0.242 4.394 4.640 -0.006 0.000 0.200 88 D C 2.097 178.363 176.300 -0.057 0.000 0.978 88 D CA 1.686 55.655 54.000 -0.051 0.000 0.833 88 D CB -0.166 40.611 40.800 -0.037 0.000 0.961 88 D HN 0.492 nan 8.370 nan 0.000 0.470 89 M N 0.661 120.224 119.600 -0.062 0.000 2.117 89 M HA -0.158 4.319 4.480 -0.006 0.000 0.262 89 M C 2.169 178.416 176.300 -0.087 0.000 1.065 89 M CA 1.330 56.593 55.300 -0.062 0.000 1.114 89 M CB -0.019 32.549 32.600 -0.054 0.000 1.361 89 M HN -0.086 nan 8.290 nan 0.000 0.408 90 I N 0.140 120.628 120.570 -0.138 0.000 2.226 90 I HA -0.305 3.861 4.170 -0.006 0.000 0.245 90 I C 2.512 178.557 176.117 -0.119 0.000 1.100 90 I CA 1.335 62.518 61.300 -0.195 0.000 1.374 90 I CB -0.461 37.325 38.000 -0.356 0.000 1.057 90 I HN 0.418 nan 8.210 nan 0.000 0.413 91 Q N 1.224 120.969 119.800 -0.092 0.000 2.119 91 Q HA -0.213 4.124 4.340 -0.006 0.000 0.201 91 Q C 1.915 177.886 176.000 -0.048 0.000 0.972 91 Q CA 1.706 57.472 55.803 -0.061 0.000 0.847 91 Q CB -0.105 28.603 28.738 -0.051 0.000 0.903 91 Q HN 0.445 nan 8.270 nan 0.000 0.433 92 E N -0.634 119.538 120.200 -0.046 0.000 2.072 92 E HA -0.138 4.208 4.350 -0.006 0.000 0.191 92 E C 1.937 178.515 176.600 -0.035 0.000 0.985 92 E CA 1.169 57.548 56.400 -0.036 0.000 0.801 92 E CB -0.053 29.628 29.700 -0.032 0.000 0.750 92 E HN 0.550 nan 8.360 nan 0.000 0.452 93 S N 1.077 116.752 115.700 -0.041 0.000 2.382 93 S HA -0.195 4.272 4.470 -0.006 0.000 0.228 93 S C 1.798 176.377 174.600 -0.035 0.000 1.027 93 S CA 1.200 59.379 58.200 -0.035 0.000 0.991 93 S CB -0.153 63.026 63.200 -0.035 0.000 0.823 93 S HN 0.073 nan 8.310 nan 0.000 0.469 94 K N 1.223 121.600 120.400 -0.038 0.000 2.057 94 K HA -0.014 4.303 4.320 -0.006 0.000 0.207 94 K C 2.374 178.955 176.600 -0.033 0.000 1.049 94 K CA 1.683 57.950 56.287 -0.033 0.000 0.931 94 K CB -0.221 32.260 32.500 -0.031 0.000 0.714 94 K HN 0.547 nan 8.250 nan 0.000 0.440 95 E N 0.501 120.682 120.200 -0.031 0.000 2.204 95 E HA -0.143 4.204 4.350 -0.006 0.000 0.195 95 E C 1.504 178.087 176.600 -0.028 0.000 0.990 95 E CA 0.790 57.173 56.400 -0.028 0.000 0.821 95 E CB 0.016 29.700 29.700 -0.026 0.000 0.750 95 E HN 0.243 nan 8.360 nan 0.000 0.477 96 L N -0.847 120.358 121.223 -0.030 0.000 2.591 96 L HA 0.145 4.482 4.340 -0.006 0.000 0.228 96 L C 1.362 178.211 176.870 -0.035 0.000 1.133 96 L CA 0.405 55.227 54.840 -0.030 0.000 0.880 96 L CB 0.329 42.371 42.059 -0.027 0.000 1.033 96 L HN 0.332 nan 8.230 nan 0.000 0.450 97 G N -0.496 108.281 108.800 -0.040 0.000 2.184 97 G HA2 -0.218 3.738 3.960 -0.006 0.000 0.206 97 G HA3 -0.218 3.738 3.960 -0.006 0.000 0.206 97 G C 0.460 175.322 174.900 -0.062 0.000 0.995 97 G CA -0.200 44.870 45.100 -0.050 0.000 0.651 97 G HN 0.418 nan 8.290 nan 0.000 0.511 98 A N 0.311 123.100 122.820 -0.052 0.000 2.567 98 A HA 0.522 4.838 4.320 -0.006 0.000 0.240 98 A C 1.589 179.126 177.584 -0.079 0.000 1.053 98 A CA 0.863 52.867 52.037 -0.055 0.000 0.755 98 A CB 0.210 19.194 19.000 -0.027 0.000 0.978 98 A HN 0.850 nan 8.150 nan 0.000 0.507 99 L N 1.873 123.020 121.223 -0.127 0.000 2.056 99 L HA 0.063 4.400 4.340 -0.006 0.000 0.207 99 L C 1.580 178.373 176.870 -0.129 0.000 1.078 99 L CA 2.621 57.336 54.840 -0.209 0.000 0.749 99 L CB -0.854 40.942 42.059 -0.437 0.000 0.901 99 L HN 1.022 nan 8.230 nan 0.000 0.433 100 T N -2.927 111.582 114.554 -0.076 0.000 2.660 100 T HA 0.397 4.743 4.350 -0.006 0.000 0.299 100 T C -1.927 172.726 174.700 -0.078 0.000 1.763 100 T CA -0.311 61.730 62.100 -0.098 0.000 0.959 100 T CB 0.507 69.255 68.868 -0.200 0.000 1.935 100 T HN 0.436 nan 8.240 nan 0.000 0.470 101 H N -0.498 118.382 119.070 -0.317 0.000 2.930 101 H HA 0.789 5.342 4.556 -0.005 0.000 0.371 101 H C -1.888 173.177 175.328 -0.438 0.000 1.169 101 H CA -0.865 55.041 56.048 -0.237 0.000 1.157 101 H CB 0.887 30.583 29.762 -0.111 0.000 1.789 101 H HN 0.411 nan 8.280 nan 0.000 0.547 102 F N 1.180 121.173 119.950 0.072 0.000 2.551 102 F HA 0.732 5.256 4.527 -0.003 0.000 0.316 102 F C 0.059 175.981 175.800 0.203 0.000 1.089 102 F CA -0.576 57.465 58.000 0.068 0.000 0.915 102 F CB 2.394 41.396 39.000 0.004 0.000 1.186 102 F HN 0.928 nan 8.300 nan 0.000 0.456 103 A N 3.131 126.220 122.820 0.449 0.000 2.295 103 A HA 0.727 5.044 4.320 -0.006 0.000 0.318 103 A C -0.598 177.272 177.584 0.477 0.000 1.134 103 A CA -0.799 51.496 52.037 0.429 0.000 0.827 103 A CB 0.807 20.062 19.000 0.425 0.000 1.136 103 A HN 0.750 nan 8.150 nan 0.000 0.493 104 K N 2.074 122.704 120.400 0.384 0.000 2.138 104 K HA 0.454 4.771 4.320 -0.006 0.000 0.263 104 K C -2.548 174.095 176.600 0.072 0.000 0.965 104 K CA -1.683 54.733 56.287 0.214 0.000 0.868 104 K CB 1.281 33.876 32.500 0.158 0.000 1.083 104 K HN 0.564 nan 8.250 nan 0.000 0.443 105 P HA 0.050 nan 4.420 nan 0.000 0.271 105 P C -1.022 176.194 177.300 -0.141 0.000 1.216 105 P CA -0.157 62.790 63.100 -0.255 0.000 0.771 105 P CB 0.285 31.833 31.700 -0.253 0.000 0.864 106 F N -0.234 119.729 119.950 0.022 0.000 2.483 106 F HA 0.547 5.070 4.527 -0.006 0.000 0.329 106 F C 0.093 175.877 175.800 -0.028 0.000 1.064 106 F CA -1.975 56.041 58.000 0.026 0.000 0.986 106 F CB 0.137 39.148 39.000 0.019 0.000 1.218 106 F HN 0.145 nan 8.300 nan 0.000 0.484 107 D N 1.709 122.250 120.400 0.234 0.000 2.317 107 D HA 0.198 4.834 4.640 -0.006 0.000 0.252 107 D C 1.046 177.416 176.300 0.117 0.000 1.174 107 D CA -0.272 53.796 54.000 0.114 0.000 0.866 107 D CB 0.643 41.490 40.800 0.078 0.000 1.127 107 D HN 0.485 nan 8.370 nan 0.000 0.467 108 I N 3.261 123.888 120.570 0.096 0.000 2.361 108 I HA -0.182 3.985 4.170 -0.006 0.000 0.251 108 I C 1.335 177.415 176.117 -0.061 0.000 1.133 108 I CA 1.000 62.319 61.300 0.032 0.000 1.413 108 I CB -0.578 37.424 38.000 0.004 0.000 1.073 108 I HN 0.594 nan 8.210 nan 0.000 0.424 109 D N 0.889 121.266 120.400 -0.038 0.000 2.144 109 D HA -0.210 4.427 4.640 -0.006 0.000 0.199 109 D C 1.949 178.219 176.300 -0.050 0.000 0.984 109 D CA 1.366 55.341 54.000 -0.042 0.000 0.834 109 D CB -0.093 40.695 40.800 -0.020 0.000 0.955 109 D HN 0.621 nan 8.370 nan 0.000 0.465 110 E N 0.537 120.706 120.200 -0.051 0.000 2.216 110 E HA -0.080 4.267 4.350 -0.006 0.000 0.192 110 E C 1.979 178.462 176.600 -0.195 0.000 0.988 110 E CA 0.330 56.697 56.400 -0.055 0.000 0.834 110 E CB -0.026 29.698 29.700 0.039 0.000 0.772 110 E HN 0.140 nan 8.360 nan 0.000 0.479 111 I N 1.713 122.075 120.570 -0.347 0.000 2.252 111 I HA -0.156 4.011 4.170 -0.006 0.000 0.245 111 I C 2.720 178.750 176.117 -0.143 0.000 1.102 111 I CA 1.152 62.139 61.300 -0.522 0.000 1.385 111 I CB -1.178 36.515 38.000 -0.511 0.000 1.064 111 I HN 0.177 nan 8.210 nan 0.000 0.414 112 R N 1.093 121.543 120.500 -0.084 0.000 2.080 112 R HA -0.196 4.141 4.340 -0.006 0.000 0.236 112 R C 1.917 178.234 176.300 0.029 0.000 1.137 112 R CA 2.000 58.117 56.100 0.029 0.000 0.943 112 R CB -0.076 30.186 30.300 -0.062 0.000 0.846 112 R HN 0.298 nan 8.270 nan 0.000 0.431 113 D N 0.087 120.467 120.400 -0.033 0.000 2.144 113 D HA -0.119 4.518 4.640 -0.006 0.000 0.200 113 D C 1.720 177.947 176.300 -0.122 0.000 0.978 113 D CA 1.358 55.331 54.000 -0.045 0.000 0.833 113 D CB -0.213 40.568 40.800 -0.032 0.000 0.961 113 D HN 0.404 nan 8.370 nan 0.000 0.470 114 A N 0.761 123.489 122.820 -0.153 0.000 1.858 114 A HA -0.146 4.171 4.320 -0.006 0.000 0.216 114 A C 2.552 179.748 177.584 -0.648 0.000 1.190 114 A CA 1.347 53.178 52.037 -0.344 0.000 0.617 114 A CB -0.807 18.184 19.000 -0.015 0.000 0.827 114 A HN 0.145 nan 8.150 nan 0.000 0.443 115 V N 0.142 119.895 119.914 -0.268 0.000 2.427 115 V HA -0.232 3.885 4.120 -0.006 0.000 0.248 115 V C 2.244 178.275 176.094 -0.105 0.000 1.051 115 V CA 2.258 64.446 62.300 -0.186 0.000 1.048 115 V CB -0.679 31.044 31.823 -0.167 0.000 0.666 115 V HN 0.545 nan 8.190 nan 0.000 0.456 116 K N -0.109 120.287 120.400 -0.006 0.000 2.439 116 K HA -0.112 4.205 4.320 -0.006 0.000 0.197 116 K C 2.099 178.715 176.600 0.026 0.000 1.041 116 K CA 0.660 57.010 56.287 0.104 0.000 0.970 116 K CB -0.023 32.549 32.500 0.120 0.000 0.773 116 K HN 0.385 nan 8.250 nan 0.000 0.479 117 K N 0.053 120.385 120.400 -0.113 0.000 2.099 117 K HA -0.054 4.263 4.320 -0.006 0.000 0.203 117 K C 1.394 178.010 176.600 0.026 0.000 1.047 117 K CA 0.840 57.062 56.287 -0.107 0.000 0.963 117 K CB 0.145 32.481 32.500 -0.274 0.000 0.759 117 K HN 0.016 nan 8.250 nan 0.000 0.451 118 Y N 0.612 120.930 120.300 0.029 0.000 2.337 118 Y HA 0.069 4.616 4.550 -0.005 0.000 0.293 118 Y C 0.980 176.886 175.900 0.009 0.000 1.123 118 Y CA 0.512 58.616 58.100 0.006 0.000 1.201 118 Y CB 0.073 38.521 38.460 -0.021 0.000 1.011 118 Y HN -0.058 nan 8.280 nan 0.000 0.545 119 L N 2.144 123.463 121.223 0.160 0.000 2.784 119 L HA 0.337 4.674 4.340 -0.006 0.000 0.241 119 L C -2.537 174.466 176.870 0.222 0.000 1.352 119 L CA -1.821 53.116 54.840 0.161 0.000 0.911 119 L CB 0.558 42.670 42.059 0.089 0.000 1.227 119 L HN -0.215 nan 8.230 nan 0.000 0.501 120 P HA -0.031 nan 4.420 nan 0.000 0.263 120 P C 0.243 177.610 177.300 0.112 0.000 1.175 120 P CA 0.491 63.660 63.100 0.115 0.000 0.761 120 P CB 0.737 32.482 31.700 0.076 0.000 0.794 121 L N 0.000 121.261 121.223 0.064 0.000 2.949 121 L HA 0.000 4.337 4.340 -0.006 0.000 0.249 121 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 121 L CB 0.000 41.983 42.059 -0.127 0.000 0.961 121 L HN 0.000 nan 8.230 nan 0.000 0.502