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 1f46_1_B DATA FIRST_RESID 5 DATA SEQUENCE KRKEAVIIMN VAAHHGSELN GELLLNSIQQ AGFIFGDMNI YHRHLSPDGS DATA SEQUENCE GPALFSLANM VKPGTFDPEM KDFTTPGVTI FMQVPSYGDE LQLFKLMLQS DATA SEQUENCE AQHIADEVGG VVLDDQRRMM TPQKLREYQD IIREVKDANA 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.594 176.600 -0.010 0.000 0.988 5 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 5 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 6 R N 2.270 122.763 120.500 -0.011 0.000 2.502 6 R HA 0.043 4.383 4.340 -0.001 0.000 0.292 6 R C 0.103 176.398 176.300 -0.009 0.000 0.998 6 R CA 0.271 56.365 56.100 -0.010 0.000 1.056 6 R CB 0.390 30.683 30.300 -0.012 0.000 0.939 6 R HN 0.612 nan 8.270 nan 0.000 0.411 7 K N 2.446 122.841 120.400 -0.007 0.000 2.353 7 K HA 0.022 4.341 4.320 -0.001 0.000 0.195 7 K C -0.094 176.502 176.600 -0.007 0.000 1.031 7 K CA 0.386 56.668 56.287 -0.008 0.000 1.079 7 K CB 0.460 32.955 32.500 -0.007 0.000 0.857 7 K HN 0.700 nan 8.250 nan 0.000 0.535 8 E N -0.735 119.464 120.200 -0.002 0.000 2.417 8 E HA 0.674 5.024 4.350 -0.001 0.000 0.280 8 E C -1.607 175.001 176.600 0.013 0.000 1.112 8 E CA -1.353 55.050 56.400 0.005 0.000 0.863 8 E CB 1.245 30.949 29.700 0.007 0.000 1.346 8 E HN -0.042 nan 8.360 nan 0.000 0.443 9 A N 0.085 122.921 122.820 0.027 0.000 2.522 9 A HA 0.556 4.875 4.320 -0.001 0.000 0.291 9 A C -1.818 175.808 177.584 0.070 0.000 1.039 9 A CA -0.591 51.470 52.037 0.041 0.000 0.643 9 A CB 1.466 20.486 19.000 0.033 0.000 1.310 9 A HN 0.500 nan 8.150 nan 0.000 0.436 10 V N 2.095 122.063 119.914 0.090 0.000 2.350 10 V HA 0.386 4.505 4.120 -0.001 0.000 0.285 10 V C -0.550 175.640 176.094 0.160 0.000 1.014 10 V CA -0.485 61.897 62.300 0.138 0.000 0.831 10 V CB 1.291 33.202 31.823 0.147 0.000 1.000 10 V HN 0.628 nan 8.190 nan 0.000 0.433 11 I N 6.446 127.120 120.570 0.174 0.000 2.337 11 I HA 0.413 4.582 4.170 -0.001 0.000 0.291 11 I C -0.066 176.184 176.117 0.221 0.000 1.046 11 I CA 0.153 61.571 61.300 0.195 0.000 1.324 11 I CB 0.784 38.846 38.000 0.103 0.000 1.409 11 I HN 0.460 nan 8.210 nan 0.000 0.494 12 I N 7.840 128.575 120.570 0.276 0.000 2.465 12 I HA 0.499 4.668 4.170 -0.001 0.000 0.291 12 I C 0.085 176.342 176.117 0.233 0.000 1.014 12 I CA -0.525 60.922 61.300 0.246 0.000 1.093 12 I CB 1.882 40.004 38.000 0.204 0.000 1.267 12 I HN 0.558 nan 8.210 nan 0.000 0.431 13 M N 3.987 123.683 119.600 0.159 0.000 2.704 13 M HA 0.667 5.146 4.480 -0.001 0.000 0.284 13 M C -1.808 174.560 176.300 0.113 0.000 1.275 13 M CA -0.805 54.570 55.300 0.125 0.000 0.811 13 M CB 2.707 35.318 32.600 0.020 0.000 1.741 13 M HN 0.334 nan 8.290 nan 0.000 0.458 14 N N -0.108 118.644 118.700 0.087 0.000 2.416 14 N HA 0.671 5.410 4.740 -0.001 0.000 0.276 14 N C -1.920 173.617 175.510 0.045 0.000 1.261 14 N CA -0.551 52.544 53.050 0.075 0.000 0.790 14 N CB 3.183 41.713 38.487 0.071 0.000 1.554 14 N HN 0.505 nan 8.380 nan 0.000 0.481 15 V N 0.850 120.787 119.914 0.038 0.000 2.407 15 V HA 0.710 4.829 4.120 -0.001 0.000 0.291 15 V C -0.395 175.701 176.094 0.004 0.000 1.018 15 V CA -0.549 61.757 62.300 0.010 0.000 0.842 15 V CB 1.059 32.885 31.823 0.006 0.000 0.996 15 V HN 0.856 nan 8.190 nan 0.000 0.426 16 A N 3.903 126.706 122.820 -0.028 0.000 2.380 16 A HA 0.985 5.305 4.320 -0.001 0.000 0.315 16 A C 0.082 177.608 177.584 -0.097 0.000 1.101 16 A CA -0.281 51.736 52.037 -0.034 0.000 0.771 16 A CB 1.632 20.624 19.000 -0.014 0.000 1.287 16 A HN 1.246 nan 8.150 nan 0.000 0.436 17 A N 0.466 123.248 122.820 -0.063 0.000 2.332 17 A HA 0.538 4.857 4.320 -0.001 0.000 0.258 17 A C -0.011 177.517 177.584 -0.093 0.000 1.087 17 A CA -0.235 51.754 52.037 -0.079 0.000 0.802 17 A CB -0.346 18.646 19.000 -0.014 0.000 1.042 17 A HN 0.927 nan 8.150 nan 0.000 0.489 18 H N 0.686 119.774 119.070 0.030 0.000 2.790 18 H HA 0.076 4.631 4.556 -0.001 0.000 0.358 18 H C 0.751 176.121 175.328 0.070 0.000 1.103 18 H CA 0.664 56.745 56.048 0.054 0.000 1.426 18 H CB 0.227 30.012 29.762 0.038 0.000 1.424 18 H HN 0.718 nan 8.280 nan 0.000 0.599 19 H N 1.465 120.607 119.070 0.120 0.000 3.094 19 H HA -0.071 4.484 4.556 -0.001 0.000 0.320 19 H C 1.209 176.575 175.328 0.063 0.000 1.000 19 H CA 1.676 57.766 56.048 0.069 0.000 1.413 19 H CB 0.233 30.027 29.762 0.054 0.000 1.405 19 H HN 1.052 nan 8.280 nan 0.000 0.586 20 G N 3.381 111.987 108.800 -0.323 0.000 2.195 20 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.246 20 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.246 20 G C 0.163 175.017 174.900 -0.077 0.000 0.984 20 G CA 0.509 45.508 45.100 -0.170 0.000 0.633 20 G HN 0.954 nan 8.290 nan 0.000 0.525 21 S N -1.119 114.554 115.700 -0.045 0.000 2.740 21 S HA 0.870 5.339 4.470 -0.001 0.000 0.300 21 S C -0.862 173.728 174.600 -0.017 0.000 1.147 21 S CA -0.486 57.707 58.200 -0.013 0.000 0.871 21 S CB 2.982 66.200 63.200 0.031 0.000 1.173 21 S HN 0.373 nan 8.310 nan 0.000 0.510 22 E N -0.132 120.062 120.200 -0.011 0.000 2.393 22 E HA 0.445 4.794 4.350 -0.001 0.000 0.273 22 E C -1.204 175.383 176.600 -0.020 0.000 0.918 22 E CA -0.781 55.612 56.400 -0.012 0.000 0.773 22 E CB 2.046 31.739 29.700 -0.011 0.000 1.275 22 E HN 0.552 nan 8.360 nan 0.000 0.451 23 L N 1.794 123.003 121.223 -0.024 0.000 2.371 23 L HA 0.232 4.571 4.340 -0.001 0.000 0.272 23 L C 0.624 177.426 176.870 -0.114 0.000 1.124 23 L CA -0.666 54.144 54.840 -0.049 0.000 0.816 23 L CB 0.190 42.230 42.059 -0.031 0.000 1.129 23 L HN 0.386 nan 8.230 nan 0.000 0.448 24 N N 1.768 120.388 118.700 -0.133 0.000 2.431 24 N HA 0.009 4.749 4.740 -0.001 0.000 0.265 24 N C 0.901 176.209 175.510 -0.336 0.000 1.184 24 N CA 0.482 53.410 53.050 -0.203 0.000 0.943 24 N CB 1.780 40.185 38.487 -0.136 0.000 1.080 24 N HN 0.763 nan 8.380 nan 0.000 0.477 25 G N 3.516 111.914 108.800 -0.671 0.000 2.421 25 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.216 25 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.216 25 G C 1.051 175.596 174.900 -0.593 0.000 1.171 25 G CA 0.741 45.055 45.100 -1.309 0.000 0.775 25 G HN 0.797 nan 8.290 nan 0.000 0.543 26 E N -0.169 119.813 120.200 -0.363 0.000 2.085 26 E HA -0.149 4.200 4.350 -0.001 0.000 0.194 26 E C 2.416 178.957 176.600 -0.099 0.000 0.994 26 E CA 1.088 57.418 56.400 -0.117 0.000 0.801 26 E CB -0.229 29.425 29.700 -0.077 0.000 0.743 26 E HN 0.309 nan 8.360 nan 0.000 0.453 27 L N 0.960 122.109 121.223 -0.124 0.000 2.046 27 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 27 L C 2.373 179.188 176.870 -0.091 0.000 1.077 27 L CA 1.370 56.156 54.840 -0.090 0.000 0.747 27 L CB -0.657 41.350 42.059 -0.087 0.000 0.896 27 L HN 0.315 nan 8.230 nan 0.000 0.432 28 L N -0.816 120.337 121.223 -0.117 0.000 2.017 28 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 28 L C 2.278 179.058 176.870 -0.149 0.000 1.073 28 L CA 1.880 56.657 54.840 -0.106 0.000 0.745 28 L CB -0.615 41.403 42.059 -0.070 0.000 0.894 28 L HN 0.292 nan 8.230 nan 0.000 0.432 29 L N -0.287 120.864 121.223 -0.120 0.000 2.083 29 L HA -0.206 4.133 4.340 -0.001 0.000 0.209 29 L C 2.493 179.268 176.870 -0.158 0.000 1.083 29 L CA 1.448 56.173 54.840 -0.193 0.000 0.752 29 L CB -0.989 41.049 42.059 -0.035 0.000 0.899 29 L HN 0.489 nan 8.230 nan 0.000 0.433 30 N N 0.362 119.013 118.700 -0.082 0.000 2.120 30 N HA -0.187 4.552 4.740 -0.001 0.000 0.188 30 N C 2.069 177.559 175.510 -0.033 0.000 1.024 30 N CA 1.837 54.861 53.050 -0.045 0.000 0.852 30 N CB 0.075 38.548 38.487 -0.024 0.000 1.003 30 N HN 0.377 nan 8.380 nan 0.000 0.424 31 S N 0.325 116.001 115.700 -0.039 0.000 2.402 31 S HA -0.033 4.436 4.470 -0.001 0.000 0.229 31 S C 2.249 176.861 174.600 0.020 0.000 1.021 31 S CA 0.506 58.721 58.200 0.024 0.000 0.974 31 S CB -0.544 62.657 63.200 0.002 0.000 0.800 31 S HN 0.337 nan 8.310 nan 0.000 0.484 32 I N 1.557 122.046 120.570 -0.134 0.000 2.252 32 I HA -0.195 3.975 4.170 -0.001 0.000 0.245 32 I C 3.046 179.154 176.117 -0.015 0.000 1.102 32 I CA 1.721 62.891 61.300 -0.217 0.000 1.385 32 I CB -0.397 37.159 38.000 -0.739 0.000 1.064 32 I HN 0.476 nan 8.210 nan 0.000 0.414 33 Q N 0.815 120.588 119.800 -0.045 0.000 2.079 33 Q HA -0.255 4.084 4.340 -0.001 0.000 0.200 33 Q C 2.191 178.213 176.000 0.037 0.000 0.974 33 Q CA 1.496 57.322 55.803 0.038 0.000 0.840 33 Q CB 0.004 28.759 28.738 0.027 0.000 0.898 33 Q HN 0.532 nan 8.270 nan 0.000 0.430 34 Q N -0.350 119.467 119.800 0.028 0.000 2.181 34 Q HA -0.126 4.213 4.340 -0.001 0.000 0.205 34 Q C 1.734 177.650 176.000 -0.141 0.000 0.980 34 Q CA 1.261 57.052 55.803 -0.021 0.000 0.862 34 Q CB -0.114 28.684 28.738 0.101 0.000 0.905 34 Q HN 0.451 nan 8.270 nan 0.000 0.429 35 A N -0.181 122.633 122.820 -0.011 0.000 2.235 35 A HA 0.271 4.590 4.320 -0.001 0.000 0.208 35 A C 1.447 179.014 177.584 -0.029 0.000 1.172 35 A CA 0.824 52.865 52.037 0.006 0.000 0.786 35 A CB -0.321 18.848 19.000 0.282 0.000 0.804 35 A HN 0.486 nan 8.150 nan 0.000 0.479 36 G N -2.196 106.586 108.800 -0.031 0.000 2.176 36 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.232 36 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.232 36 G C 0.005 174.831 174.900 -0.124 0.000 0.986 36 G CA 0.053 45.084 45.100 -0.115 0.000 0.643 36 G HN 0.323 nan 8.290 nan 0.000 0.522 37 F N 1.055 121.003 119.950 -0.002 0.000 2.382 37 F HA 0.692 5.218 4.527 -0.001 0.000 0.331 37 F C 1.118 177.023 175.800 0.174 0.000 1.121 37 F CA -0.232 57.807 58.000 0.065 0.000 1.183 37 F CB 0.891 39.923 39.000 0.054 0.000 1.207 37 F HN 0.280 nan 8.300 nan 0.000 0.555 38 I N -0.320 120.532 120.570 0.471 0.000 2.689 38 I HA 0.486 4.655 4.170 -0.001 0.000 0.299 38 I C -1.166 175.210 176.117 0.431 0.000 1.059 38 I CA -0.939 60.601 61.300 0.400 0.000 1.055 38 I CB 1.910 40.038 38.000 0.212 0.000 1.243 38 I HN 0.464 nan 8.210 nan 0.000 0.425 39 F N 4.373 124.396 119.950 0.121 0.000 2.484 39 F HA 0.655 5.181 4.527 -0.002 0.000 0.360 39 F C 0.663 176.436 175.800 -0.044 0.000 1.101 39 F CA 1.097 58.938 58.000 -0.264 0.000 1.251 39 F CB 0.793 39.627 39.000 -0.275 0.000 1.132 39 F HN 0.819 nan 8.300 nan 0.000 0.570 40 G N 3.706 112.150 108.800 -0.593 0.000 2.694 40 G HA2 0.108 4.067 3.960 -0.001 0.000 0.246 40 G HA3 0.108 4.067 3.960 -0.001 0.000 0.246 40 G C -1.534 173.166 174.900 -0.333 0.000 1.205 40 G CA -0.779 44.136 45.100 -0.308 0.000 0.891 40 G HN 0.515 nan 8.290 nan 0.000 0.515 41 D N 0.489 120.805 120.400 -0.139 0.000 2.648 41 D HA 0.110 4.749 4.640 -0.001 0.000 0.229 41 D C 1.428 177.729 176.300 0.002 0.000 1.119 41 D CA 1.189 55.130 54.000 -0.097 0.000 0.850 41 D CB 0.018 40.734 40.800 -0.140 0.000 1.169 41 D HN 0.533 nan 8.370 nan 0.000 0.489 42 M N 1.815 121.388 119.600 -0.046 0.000 2.943 42 M HA -0.341 4.138 4.480 -0.001 0.000 0.198 42 M C 0.115 176.385 176.300 -0.050 0.000 0.606 42 M CA 0.582 55.877 55.300 -0.008 0.000 0.744 42 M CB -1.686 30.961 32.600 0.078 0.000 2.671 42 M HN 0.656 nan 8.290 nan 0.000 0.342 43 N N 0.894 119.463 118.700 -0.218 0.000 2.735 43 N HA -0.163 4.576 4.740 -0.001 0.000 0.248 43 N C -0.357 175.117 175.510 -0.061 0.000 1.083 43 N CA 1.725 54.622 53.050 -0.254 0.000 0.703 43 N CB -1.265 37.278 38.487 0.094 0.000 1.005 43 N HN 0.888 nan 8.380 nan 0.000 0.550 44 I N -4.553 115.877 120.570 -0.234 0.000 3.322 44 I HA 0.612 4.781 4.170 -0.001 0.000 0.313 44 I C -0.539 175.297 176.117 -0.467 0.000 1.129 44 I CA -1.123 60.158 61.300 -0.032 0.000 0.963 44 I CB 1.168 39.237 38.000 0.116 0.000 1.273 44 I HN -0.221 nan 8.210 nan 0.000 0.473 45 Y N -0.239 119.934 120.300 -0.212 0.000 2.387 45 Y HA 0.602 5.151 4.550 -0.002 0.000 0.330 45 Y C -0.647 174.982 175.900 -0.452 0.000 1.133 45 Y CA -0.041 57.919 58.100 -0.233 0.000 1.152 45 Y CB 1.390 39.730 38.460 -0.199 0.000 1.215 45 Y HN 0.486 nan 8.280 nan 0.000 0.466 46 H N 0.095 119.399 119.070 0.391 0.000 2.806 46 H HA 0.547 5.102 4.556 -0.001 0.000 0.367 46 H C -1.121 174.208 175.328 0.001 0.000 1.136 46 H CA -1.144 55.000 56.048 0.160 0.000 1.178 46 H CB 1.648 31.386 29.762 -0.040 0.000 1.718 46 H HN 0.360 nan 8.280 nan 0.000 0.540 47 R N 1.575 121.814 120.500 -0.434 0.000 2.346 47 R HA 0.413 4.752 4.340 -0.001 0.000 0.311 47 R C -1.276 174.585 176.300 -0.731 0.000 0.983 47 R CA -0.499 55.098 56.100 -0.838 0.000 0.880 47 R CB 0.114 29.331 30.300 -1.806 0.000 1.100 47 R HN 0.718 nan 8.270 nan 0.000 0.453 48 H N 2.315 121.165 119.070 -0.368 0.000 2.754 48 H HA 0.352 4.907 4.556 -0.001 0.000 0.352 48 H C 0.325 175.529 175.328 -0.206 0.000 1.213 48 H CA -0.760 55.143 56.048 -0.243 0.000 1.244 48 H CB 1.194 30.862 29.762 -0.158 0.000 1.843 48 H HN 0.441 nan 8.280 nan 0.000 0.587 49 L N 0.548 121.770 121.223 -0.002 0.000 2.627 49 L HA 0.138 4.477 4.340 -0.001 0.000 0.233 49 L C -0.148 176.707 176.870 -0.025 0.000 1.144 49 L CA 0.204 55.029 54.840 -0.026 0.000 0.892 49 L CB -0.319 41.731 42.059 -0.015 0.000 1.039 49 L HN 0.521 nan 8.230 nan 0.000 0.442 50 S N -3.583 112.104 115.700 -0.022 0.000 2.564 50 S HA 0.495 4.965 4.470 -0.001 0.000 0.274 50 S C -2.339 172.230 174.600 -0.052 0.000 1.124 50 S CA -1.159 57.016 58.200 -0.041 0.000 0.869 50 S CB 1.863 65.032 63.200 -0.052 0.000 1.105 50 S HN -0.258 nan 8.310 nan 0.000 0.472 51 P HA 0.002 nan 4.420 nan 0.000 0.222 51 P C 0.772 178.038 177.300 -0.056 0.000 1.153 51 P CA 0.898 63.968 63.100 -0.050 0.000 0.798 51 P CB -0.071 31.604 31.700 -0.041 0.000 0.796 52 D N -1.088 119.269 120.400 -0.071 0.000 2.349 52 D HA 0.015 4.654 4.640 -0.001 0.000 0.224 52 D C 1.370 177.581 176.300 -0.149 0.000 1.029 52 D CA 0.788 54.737 54.000 -0.084 0.000 0.879 52 D CB -0.801 39.955 40.800 -0.073 0.000 0.906 52 D HN 0.210 nan 8.370 nan 0.000 0.528 53 G N 0.706 109.373 108.800 -0.222 0.000 2.179 53 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.260 53 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.260 53 G C 0.405 174.900 174.900 -0.676 0.000 0.977 53 G CA 0.565 45.343 45.100 -0.537 0.000 0.641 53 G HN 0.789 nan 8.290 nan 0.000 0.533 54 S N -0.080 115.430 115.700 -0.317 0.000 2.593 54 S HA 0.760 5.229 4.470 -0.001 0.000 0.269 54 S C 1.056 175.582 174.600 -0.122 0.000 1.334 54 S CA 0.744 58.821 58.200 -0.206 0.000 1.015 54 S CB 1.894 65.022 63.200 -0.121 0.000 0.912 54 S HN 2.431 nan 8.310 nan 0.000 0.541 55 G N 1.117 109.873 108.800 -0.074 0.000 2.796 55 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.571 55 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.571 55 G C -2.999 171.930 174.900 0.049 0.000 1.370 55 G CA -0.539 44.536 45.100 -0.042 0.000 0.856 55 G HN 0.838 nan 8.290 nan 0.000 0.538 56 P HA 0.497 nan 4.420 nan 0.000 0.271 56 P C 0.092 177.281 177.300 -0.184 0.000 1.218 56 P CA 0.601 63.591 63.100 -0.183 0.000 0.780 56 P CB 0.968 32.352 31.700 -0.527 0.000 0.901 57 A N 3.100 125.729 122.820 -0.317 0.000 2.409 57 A HA 0.247 4.566 4.320 -0.001 0.000 0.262 57 A C 1.430 178.849 177.584 -0.275 0.000 1.113 57 A CA -0.442 51.238 52.037 -0.595 0.000 0.790 57 A CB -0.425 18.290 19.000 -0.474 0.000 1.046 57 A HN 0.580 nan 8.150 nan 0.000 0.496 58 L N 1.602 122.620 121.223 -0.341 0.000 2.102 58 L HA 0.205 4.545 4.340 -0.001 0.000 0.202 58 L C 0.327 177.225 176.870 0.046 0.000 1.076 58 L CA 0.796 55.574 54.840 -0.105 0.000 0.761 58 L CB -0.448 41.542 42.059 -0.115 0.000 0.921 58 L HN 0.843 nan 8.230 nan 0.000 0.444 59 F N -3.620 116.268 119.950 -0.104 0.000 2.686 59 F HA 0.728 5.255 4.527 -0.001 0.000 0.311 59 F C -0.579 175.168 175.800 -0.087 0.000 1.128 59 F CA -1.097 56.843 58.000 -0.101 0.000 0.946 59 F CB 1.029 40.000 39.000 -0.048 0.000 1.336 59 F HN -0.397 nan 8.300 nan 0.000 0.457 60 S N 0.992 116.639 115.700 -0.088 0.000 2.671 60 S HA 0.819 5.288 4.470 -0.001 0.000 0.299 60 S C -1.672 172.836 174.600 -0.154 0.000 1.116 60 S CA -0.874 57.177 58.200 -0.249 0.000 0.912 60 S CB 2.078 64.915 63.200 -0.604 0.000 1.130 60 S HN 0.872 nan 8.310 nan 0.000 0.501 61 L N 1.375 122.569 121.223 -0.049 0.000 2.476 61 L HA 0.812 5.151 4.340 -0.001 0.000 0.269 61 L C -0.902 176.176 176.870 0.347 0.000 0.965 61 L CA -0.338 54.554 54.840 0.087 0.000 0.845 61 L CB 1.145 42.961 42.059 -0.405 0.000 1.259 61 L HN 0.838 nan 8.230 nan 0.000 0.403 62 A N 3.867 126.985 122.820 0.497 0.000 2.350 62 A HA 0.483 4.803 4.320 -0.001 0.000 0.318 62 A C -0.949 176.799 177.584 0.273 0.000 1.132 62 A CA -0.818 51.479 52.037 0.434 0.000 0.811 62 A CB 1.301 20.487 19.000 0.310 0.000 1.313 62 A HN 0.830 nan 8.150 nan 0.000 0.454 63 N N 0.646 119.233 118.700 -0.188 0.000 2.514 63 N HA 0.244 4.983 4.740 -0.001 0.000 0.277 63 N C 1.048 176.477 175.510 -0.135 0.000 1.126 63 N CA -0.376 52.442 53.050 -0.387 0.000 0.978 63 N CB 0.542 38.397 38.487 -1.054 0.000 1.106 63 N HN 0.648 nan 8.380 nan 0.000 0.461 64 M N 1.824 121.402 119.600 -0.036 0.000 2.296 64 M HA -0.033 4.446 4.480 -0.001 0.000 0.265 64 M C 0.136 176.407 176.300 -0.048 0.000 1.064 64 M CA 0.603 55.891 55.300 -0.019 0.000 1.109 64 M CB 0.300 32.910 32.600 0.017 0.000 1.396 64 M HN 0.316 nan 8.290 nan 0.000 0.430 65 V N 2.568 122.438 119.914 -0.072 0.000 2.521 65 V HA -0.004 4.115 4.120 -0.001 0.000 0.286 65 V C 0.436 176.469 176.094 -0.100 0.000 1.034 65 V CA -0.123 62.135 62.300 -0.070 0.000 1.045 65 V CB 0.134 31.920 31.823 -0.062 0.000 0.974 65 V HN 0.266 nan 8.190 nan 0.000 0.480 66 K N 6.951 127.309 120.400 -0.068 0.000 2.436 66 K HA 0.156 4.475 4.320 -0.001 0.000 0.275 66 K C -1.412 175.142 176.600 -0.076 0.000 0.999 66 K CA -0.833 55.414 56.287 -0.067 0.000 0.980 66 K CB 0.439 32.912 32.500 -0.045 0.000 0.919 66 K HN 0.551 nan 8.250 nan 0.000 0.484 67 P HA 0.085 nan 4.420 nan 0.000 0.253 67 P C 0.325 177.576 177.300 -0.082 0.000 1.459 67 P CA 0.185 63.246 63.100 -0.065 0.000 0.908 67 P CB 0.301 31.974 31.700 -0.046 0.000 1.470 68 G N 0.107 108.830 108.800 -0.129 0.000 2.175 68 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.244 68 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.244 68 G C 0.345 175.106 174.900 -0.232 0.000 0.982 68 G CA 0.251 45.255 45.100 -0.160 0.000 0.641 68 G HN 0.635 nan 8.290 nan 0.000 0.527 69 T N -1.381 113.041 114.554 -0.220 0.000 2.862 69 T HA 0.773 5.122 4.350 -0.001 0.000 0.276 69 T C -0.173 174.299 174.700 -0.380 0.000 0.974 69 T CA -0.587 61.417 62.100 -0.160 0.000 0.966 69 T CB 1.904 70.753 68.868 -0.033 0.000 1.072 69 T HN 0.419 nan 8.240 nan 0.000 0.538 70 F N -0.272 119.722 119.950 0.074 0.000 2.588 70 F HA 0.493 5.020 4.527 -0.001 0.000 0.314 70 F C -0.229 175.546 175.800 -0.042 0.000 1.069 70 F CA -1.128 56.865 58.000 -0.012 0.000 0.931 70 F CB 2.041 41.149 39.000 0.180 0.000 1.260 70 F HN 0.565 nan 8.300 nan 0.000 0.465 71 D N 2.955 123.337 120.400 -0.030 0.000 2.461 71 D HA 0.374 5.014 4.640 -0.001 0.000 0.240 71 D C -2.095 174.121 176.300 -0.140 0.000 1.094 71 D CA -2.512 51.437 54.000 -0.086 0.000 0.868 71 D CB 1.684 42.419 40.800 -0.109 0.000 1.062 71 D HN 0.068 nan 8.370 nan 0.000 0.530 72 P HA -0.108 nan 4.420 nan 0.000 0.220 72 P C 0.593 177.838 177.300 -0.092 0.000 1.144 72 P CA 1.039 63.990 63.100 -0.248 0.000 0.800 72 P CB 0.390 31.744 31.700 -0.576 0.000 0.772 73 E N -1.641 118.512 120.200 -0.077 0.000 2.318 73 E HA 0.045 4.394 4.350 -0.001 0.000 0.193 73 E C 0.901 177.516 176.600 0.026 0.000 0.998 73 E CA -0.195 56.193 56.400 -0.020 0.000 0.859 73 E CB -0.149 29.538 29.700 -0.021 0.000 0.812 73 E HN 0.282 nan 8.360 nan 0.000 0.492 74 M N 1.451 121.070 119.600 0.031 0.000 2.248 74 M HA -0.093 4.386 4.480 -0.001 0.000 0.343 74 M C 0.930 177.347 176.300 0.195 0.000 1.243 74 M CA 0.885 56.241 55.300 0.094 0.000 1.025 74 M CB 0.602 33.220 32.600 0.030 0.000 1.759 74 M HN -0.193 nan 8.290 nan 0.000 0.452 75 K N 1.429 121.923 120.400 0.157 0.000 2.335 75 K HA 0.095 4.414 4.320 -0.001 0.000 0.195 75 K C -0.416 176.251 176.600 0.111 0.000 1.058 75 K CA 0.683 57.044 56.287 0.122 0.000 0.988 75 K CB 0.722 33.262 32.500 0.066 0.000 0.880 75 K HN 0.629 nan 8.250 nan 0.000 0.513 76 D N 0.650 121.133 120.400 0.137 0.000 2.938 76 D HA 0.104 4.743 4.640 -0.001 0.000 0.369 76 D C -0.899 175.476 176.300 0.125 0.000 1.301 76 D CA -0.298 53.749 54.000 0.078 0.000 0.805 76 D CB 0.265 41.094 40.800 0.049 0.000 1.161 76 D HN 0.092 nan 8.370 nan 0.000 0.474 77 F N 0.151 120.115 119.950 0.024 0.000 2.497 77 F HA 0.781 5.308 4.527 -0.001 0.000 0.331 77 F C 0.202 176.021 175.800 0.031 0.000 1.060 77 F CA -0.580 57.437 58.000 0.029 0.000 0.989 77 F CB 1.332 40.358 39.000 0.043 0.000 1.245 77 F HN -0.156 nan 8.300 nan 0.000 0.486 78 T N -1.154 113.430 114.554 0.049 0.000 2.865 78 T HA 0.697 5.046 4.350 -0.001 0.000 0.294 78 T C -0.882 173.913 174.700 0.158 0.000 1.119 78 T CA -0.646 61.413 62.100 -0.069 0.000 1.007 78 T CB 1.467 70.313 68.868 -0.037 0.000 1.225 78 T HN 1.089 nan 8.240 nan 0.000 0.515 79 T N 0.020 114.632 114.554 0.096 0.000 2.942 79 T HA 0.541 4.891 4.350 -0.001 0.000 0.327 79 T C -2.548 172.192 174.700 0.067 0.000 1.360 79 T CA -1.290 60.890 62.100 0.134 0.000 1.055 79 T CB 1.665 70.675 68.868 0.237 0.000 1.261 79 T HN 0.327 nan 8.240 nan 0.000 0.485 80 P HA 0.294 nan 4.420 nan 0.000 0.226 80 P C 0.597 177.917 177.300 0.034 0.000 1.153 80 P CA 0.922 64.037 63.100 0.026 0.000 0.777 80 P CB -0.001 31.710 31.700 0.019 0.000 0.794 81 G N -1.895 106.941 108.800 0.060 0.000 2.324 81 G HA2 0.388 4.347 3.960 -0.001 0.000 0.293 81 G HA3 0.388 4.347 3.960 -0.001 0.000 0.293 81 G C -1.784 173.181 174.900 0.108 0.000 1.297 81 G CA -0.171 44.970 45.100 0.067 0.000 0.853 81 G HN 0.051 nan 8.290 nan 0.000 0.535 82 V N -3.198 116.784 119.914 0.112 0.000 3.078 82 V HA 0.970 5.089 4.120 -0.001 0.000 0.311 82 V C -0.394 175.780 176.094 0.133 0.000 1.138 82 V CA -0.652 61.745 62.300 0.163 0.000 1.007 82 V CB 1.677 33.623 31.823 0.206 0.000 1.045 82 V HN 1.133 nan 8.190 nan 0.000 0.432 83 T N 4.207 118.866 114.554 0.175 0.000 2.792 83 T HA 0.690 5.039 4.350 -0.001 0.000 0.280 83 T C -0.344 174.554 174.700 0.329 0.000 0.990 83 T CA -0.083 62.136 62.100 0.197 0.000 0.960 83 T CB 0.974 69.926 68.868 0.140 0.000 0.939 83 T HN 0.661 nan 8.240 nan 0.000 0.439 84 I N 5.074 125.816 120.570 0.286 0.000 2.339 84 I HA 0.532 4.701 4.170 -0.001 0.000 0.290 84 I C -0.758 175.583 176.117 0.374 0.000 0.994 84 I CA -0.951 60.532 61.300 0.305 0.000 1.191 84 I CB 0.695 38.808 38.000 0.188 0.000 1.343 84 I HN 0.577 nan 8.210 nan 0.000 0.458 85 F N 4.986 125.048 119.950 0.187 0.000 2.565 85 F HA 0.779 5.305 4.527 -0.001 0.000 0.313 85 F C -0.809 175.119 175.800 0.214 0.000 1.091 85 F CA -1.578 56.517 58.000 0.160 0.000 0.915 85 F CB 1.689 40.772 39.000 0.138 0.000 1.208 85 F HN 0.364 nan 8.300 nan 0.000 0.453 86 M N 3.886 123.640 119.600 0.256 0.000 2.124 86 M HA 0.335 4.814 4.480 -0.001 0.000 0.280 86 M C -1.424 174.992 176.300 0.193 0.000 0.954 86 M CA -0.445 54.972 55.300 0.195 0.000 0.958 86 M CB 1.791 34.487 32.600 0.161 0.000 1.611 86 M HN 0.975 nan 8.290 nan 0.000 0.449 87 Q N 4.062 123.975 119.800 0.188 0.000 2.288 87 Q HA 0.577 4.916 4.340 -0.001 0.000 0.254 87 Q C -1.280 174.776 176.000 0.094 0.000 0.932 87 Q CA -0.573 55.317 55.803 0.146 0.000 0.902 87 Q CB 1.124 29.948 28.738 0.143 0.000 1.203 87 Q HN 0.661 nan 8.270 nan 0.000 0.415 88 V N 1.789 121.743 119.914 0.065 0.000 2.769 88 V HA 0.731 4.850 4.120 -0.001 0.000 0.312 88 V C -2.553 173.547 176.094 0.010 0.000 1.061 88 V CA -2.557 59.762 62.300 0.031 0.000 0.931 88 V CB 1.388 33.227 31.823 0.027 0.000 1.010 88 V HN 0.815 nan 8.190 nan 0.000 0.433 89 P HA 0.258 nan 4.420 nan 0.000 0.269 89 P C -0.269 176.990 177.300 -0.068 0.000 1.215 89 P CA 0.395 63.469 63.100 -0.043 0.000 0.780 89 P CB 1.238 32.898 31.700 -0.066 0.000 0.898 90 S N 0.968 116.622 115.700 -0.076 0.000 2.806 90 S HA 0.534 5.004 4.470 -0.001 0.000 0.306 90 S C -0.846 173.659 174.600 -0.158 0.000 1.167 90 S CA -0.742 57.405 58.200 -0.088 0.000 0.847 90 S CB 0.377 63.607 63.200 0.051 0.000 1.216 90 S HN 0.288 nan 8.310 nan 0.000 0.532 91 Y N 1.262 121.572 120.300 0.017 0.000 2.309 91 Y HA 0.547 5.096 4.550 -0.001 0.000 0.327 91 Y C 1.542 177.453 175.900 0.018 0.000 1.172 91 Y CA 1.449 59.555 58.100 0.011 0.000 1.280 91 Y CB 0.441 38.901 38.460 -0.001 0.000 1.234 91 Y HN 1.386 nan 8.280 nan 0.000 0.512 92 G N 2.158 111.051 108.800 0.155 0.000 2.681 92 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.220 92 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.220 92 G C -1.124 173.817 174.900 0.068 0.000 1.353 92 G CA -0.479 44.682 45.100 0.101 0.000 0.872 92 G HN 0.722 nan 8.290 nan 0.000 0.557 93 D N 0.400 120.838 120.400 0.062 0.000 2.352 93 D HA 0.455 5.095 4.640 -0.001 0.000 0.245 93 D C 1.524 177.865 176.300 0.068 0.000 1.224 93 D CA -0.145 53.887 54.000 0.053 0.000 0.879 93 D CB 0.845 41.674 40.800 0.048 0.000 1.057 93 D HN 0.408 nan 8.370 nan 0.000 0.491 94 E N 2.456 122.691 120.200 0.058 0.000 2.160 94 E HA -0.145 4.204 4.350 -0.001 0.000 0.195 94 E C 1.738 178.394 176.600 0.094 0.000 0.991 94 E CA 0.885 57.328 56.400 0.072 0.000 0.810 94 E CB 0.040 29.763 29.700 0.038 0.000 0.742 94 E HN 0.597 nan 8.360 nan 0.000 0.466 95 L N 0.061 121.331 121.223 0.078 0.000 2.109 95 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 95 L C 2.480 179.436 176.870 0.142 0.000 1.086 95 L CA 0.961 55.867 54.840 0.111 0.000 0.760 95 L CB -0.220 41.883 42.059 0.073 0.000 0.910 95 L HN 0.156 nan 8.230 nan 0.000 0.437 96 Q N 0.692 120.551 119.800 0.099 0.000 2.119 96 Q HA -0.150 4.190 4.340 -0.001 0.000 0.201 96 Q C 2.087 178.144 176.000 0.095 0.000 0.972 96 Q CA 1.637 57.489 55.803 0.082 0.000 0.847 96 Q CB -0.278 28.498 28.738 0.063 0.000 0.903 96 Q HN 0.467 nan 8.270 nan 0.000 0.433 97 L N -0.627 120.672 121.223 0.127 0.000 2.093 97 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 97 L C 2.193 179.113 176.870 0.084 0.000 1.085 97 L CA 1.053 55.996 54.840 0.173 0.000 0.755 97 L CB -0.645 41.546 42.059 0.220 0.000 0.904 97 L HN 0.233 nan 8.230 nan 0.000 0.435 98 F N 1.328 121.231 119.950 -0.078 0.000 2.171 98 F HA -0.181 4.346 4.527 -0.001 0.000 0.300 98 F C 2.417 178.119 175.800 -0.164 0.000 1.090 98 F CA 1.479 59.374 58.000 -0.175 0.000 1.293 98 F CB -0.177 38.748 39.000 -0.125 0.000 1.013 98 F HN -0.123 nan 8.300 nan 0.000 0.486 99 K N 0.203 120.523 120.400 -0.133 0.000 2.057 99 K HA -0.143 4.176 4.320 -0.001 0.000 0.207 99 K C 2.111 178.587 176.600 -0.207 0.000 1.049 99 K CA 1.769 57.934 56.287 -0.204 0.000 0.931 99 K CB -0.419 32.053 32.500 -0.047 0.000 0.714 99 K HN 0.340 nan 8.250 nan 0.000 0.440 100 L N 0.486 121.647 121.223 -0.103 0.000 2.083 100 L HA -0.171 4.168 4.340 -0.001 0.000 0.209 100 L C 2.564 179.360 176.870 -0.123 0.000 1.083 100 L CA 1.057 55.883 54.840 -0.022 0.000 0.752 100 L CB -0.402 41.749 42.059 0.154 0.000 0.899 100 L HN 0.261 nan 8.230 nan 0.000 0.433 101 M N -0.364 118.941 119.600 -0.492 0.000 2.065 101 M HA -0.253 4.227 4.480 -0.001 0.000 0.259 101 M C 2.377 178.406 176.300 -0.452 0.000 1.069 101 M CA 1.937 56.733 55.300 -0.840 0.000 1.110 101 M CB -0.419 31.583 32.600 -0.997 0.000 1.328 101 M HN 0.234 nan 8.290 nan 0.000 0.405 102 L N -0.324 120.571 121.223 -0.547 0.000 2.042 102 L HA -0.271 4.068 4.340 -0.001 0.000 0.210 102 L C 2.555 179.307 176.870 -0.197 0.000 1.076 102 L CA 1.530 56.120 54.840 -0.416 0.000 0.749 102 L CB -0.681 41.061 42.059 -0.528 0.000 0.893 102 L HN 0.408 nan 8.230 nan 0.000 0.432 103 Q N -0.797 118.911 119.800 -0.154 0.000 2.084 103 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 103 Q C 2.432 178.449 176.000 0.028 0.000 0.978 103 Q CA 1.779 57.553 55.803 -0.048 0.000 0.844 103 Q CB -0.125 28.590 28.738 -0.039 0.000 0.898 103 Q HN 0.404 nan 8.270 nan 0.000 0.426 104 S N 0.682 116.408 115.700 0.044 0.000 2.368 104 S HA -0.167 4.302 4.470 -0.001 0.000 0.225 104 S C 2.052 176.764 174.600 0.186 0.000 1.030 104 S CA 1.022 59.323 58.200 0.167 0.000 0.999 104 S CB -0.290 63.090 63.200 0.299 0.000 0.844 104 S HN 0.505 nan 8.310 nan 0.000 0.459 105 A N 1.070 123.944 122.820 0.089 0.000 1.877 105 A HA -0.174 4.145 4.320 -0.001 0.000 0.216 105 A C 2.109 179.717 177.584 0.040 0.000 1.186 105 A CA 1.881 53.951 52.037 0.054 0.000 0.620 105 A CB -0.748 18.241 19.000 -0.019 0.000 0.822 105 A HN 0.428 nan 8.150 nan 0.000 0.443 106 Q N -0.868 118.946 119.800 0.023 0.000 2.119 106 Q HA -0.181 4.158 4.340 -0.001 0.000 0.201 106 Q C 1.949 177.967 176.000 0.030 0.000 0.972 106 Q CA 1.937 57.748 55.803 0.014 0.000 0.847 106 Q CB -0.541 28.198 28.738 0.001 0.000 0.903 106 Q HN 0.823 nan 8.270 nan 0.000 0.433 107 H N -0.307 118.767 119.070 0.005 0.000 2.353 107 H HA -0.082 4.473 4.556 -0.001 0.000 0.300 107 H C 1.875 177.208 175.328 0.008 0.000 1.090 107 H CA 1.802 57.856 56.048 0.011 0.000 1.327 107 H CB 0.020 29.797 29.762 0.024 0.000 1.383 107 H HN 0.339 nan 8.280 nan 0.000 0.508 108 I N 0.680 121.315 120.570 0.109 0.000 2.179 108 I HA -0.253 3.916 4.170 -0.001 0.000 0.242 108 I C 3.024 179.120 176.117 -0.035 0.000 1.088 108 I CA 1.040 62.363 61.300 0.038 0.000 1.357 108 I CB -0.448 37.577 38.000 0.042 0.000 1.051 108 I HN 0.231 nan 8.210 nan 0.000 0.409 109 A N 0.658 123.462 122.820 -0.027 0.000 1.892 109 A HA -0.281 4.039 4.320 -0.001 0.000 0.218 109 A C 1.952 179.501 177.584 -0.058 0.000 1.188 109 A CA 2.339 54.350 52.037 -0.043 0.000 0.631 109 A CB -0.715 18.264 19.000 -0.034 0.000 0.822 109 A HN 0.375 nan 8.150 nan 0.000 0.447 110 D N -0.826 119.522 120.400 -0.086 0.000 2.097 110 D HA -0.139 4.500 4.640 -0.001 0.000 0.195 110 D C 1.914 178.146 176.300 -0.112 0.000 0.989 110 D CA 1.704 55.644 54.000 -0.102 0.000 0.827 110 D CB -0.359 40.348 40.800 -0.155 0.000 0.966 110 D HN 0.608 nan 8.370 nan 0.000 0.456 111 E N 0.256 120.361 120.200 -0.158 0.000 2.106 111 E HA -0.115 4.234 4.350 -0.001 0.000 0.192 111 E C 1.876 178.433 176.600 -0.072 0.000 0.984 111 E CA 0.777 57.102 56.400 -0.125 0.000 0.806 111 E CB 0.171 29.790 29.700 -0.135 0.000 0.750 111 E HN 0.239 nan 8.360 nan 0.000 0.458 112 V N -3.451 116.426 119.914 -0.061 0.000 3.647 112 V HA 0.418 4.538 4.120 -0.001 0.000 0.279 112 V C 1.241 177.321 176.094 -0.023 0.000 1.314 112 V CA 0.475 62.747 62.300 -0.047 0.000 1.125 112 V CB -0.230 31.563 31.823 -0.050 0.000 0.907 112 V HN 0.278 nan 8.190 nan 0.000 0.434 113 G N -0.356 108.437 108.800 -0.011 0.000 2.198 113 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.257 113 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.257 113 G C 0.411 175.336 174.900 0.043 0.000 1.042 113 G CA 0.314 45.442 45.100 0.046 0.000 0.791 113 G HN 1.336 nan 8.290 nan 0.000 0.502 114 G N -2.107 106.660 108.800 -0.056 0.000 2.938 114 G HA2 0.870 4.830 3.960 -0.001 0.000 0.258 114 G HA3 0.870 4.830 3.960 -0.001 0.000 0.258 114 G C -0.521 174.254 174.900 -0.208 0.000 1.356 114 G CA -0.113 44.870 45.100 -0.194 0.000 1.052 114 G HN 1.377 nan 8.290 nan 0.000 0.550 115 V N -0.997 118.788 119.914 -0.216 0.000 2.925 115 V HA 0.597 4.717 4.120 -0.001 0.000 0.311 115 V C -0.766 175.293 176.094 -0.059 0.000 1.104 115 V CA -0.715 61.511 62.300 -0.124 0.000 0.954 115 V CB 2.140 33.878 31.823 -0.140 0.000 1.022 115 V HN 0.549 nan 8.190 nan 0.000 0.427 116 V N 7.239 127.139 119.914 -0.023 0.000 2.488 116 V HA 0.431 4.550 4.120 -0.001 0.000 0.277 116 V C 0.093 176.199 176.094 0.020 0.000 1.046 116 V CA -0.063 62.236 62.300 -0.002 0.000 0.986 116 V CB 0.886 32.706 31.823 -0.005 0.000 0.989 116 V HN 0.665 nan 8.190 nan 0.000 0.475 117 L N 4.015 125.261 121.223 0.037 0.000 2.323 117 L HA 0.616 4.955 4.340 -0.001 0.000 0.265 117 L C -0.062 176.872 176.870 0.107 0.000 1.012 117 L CA -1.016 53.861 54.840 0.062 0.000 0.820 117 L CB 2.079 44.167 42.059 0.049 0.000 1.334 117 L HN 0.708 nan 8.230 nan 0.000 0.427 118 D N -0.790 119.693 120.400 0.138 0.000 2.440 118 D HA -0.021 4.618 4.640 -0.001 0.000 0.269 118 D C 0.646 177.056 176.300 0.184 0.000 1.249 118 D CA -0.329 53.809 54.000 0.231 0.000 1.055 118 D CB 0.283 41.210 40.800 0.212 0.000 1.104 118 D HN 0.658 nan 8.370 nan 0.000 0.561 119 D N -1.409 119.118 120.400 0.211 0.000 2.310 119 D HA -0.195 4.444 4.640 -0.001 0.000 0.212 119 D C 0.904 177.246 176.300 0.070 0.000 0.965 119 D CA 0.782 54.866 54.000 0.139 0.000 0.879 119 D CB -0.152 40.730 40.800 0.136 0.000 0.921 119 D HN 0.267 nan 8.370 nan 0.000 0.510 120 Q N -0.114 119.716 119.800 0.050 0.000 2.220 120 Q HA 0.121 4.460 4.340 -0.001 0.000 0.205 120 Q C 0.128 176.146 176.000 0.031 0.000 0.865 120 Q CA -0.196 55.622 55.803 0.026 0.000 0.960 120 Q CB 0.469 29.209 28.738 0.004 0.000 1.097 120 Q HN 0.170 nan 8.270 nan 0.000 0.493 121 R N 0.185 120.713 120.500 0.047 0.000 3.656 121 R HA -0.153 4.186 4.340 -0.001 0.000 0.297 121 R C -0.436 175.885 176.300 0.035 0.000 1.166 121 R CA 0.552 56.678 56.100 0.043 0.000 0.799 121 R CB -2.278 28.043 30.300 0.035 0.000 1.285 121 R HN 0.323 nan 8.270 nan 0.000 0.477 122 R N -0.140 120.383 120.500 0.039 0.000 2.604 122 R HA 0.449 4.789 4.340 -0.001 0.000 0.287 122 R C 0.754 177.081 176.300 0.045 0.000 0.970 122 R CA -1.019 55.100 56.100 0.032 0.000 0.946 122 R CB 1.289 31.602 30.300 0.022 0.000 1.127 122 R HN 0.031 nan 8.270 nan 0.000 0.473 123 M N 2.379 122.002 119.600 0.038 0.000 2.251 123 M HA -0.014 4.465 4.480 -0.001 0.000 0.343 123 M C 0.092 176.427 176.300 0.057 0.000 1.245 123 M CA 0.099 55.425 55.300 0.044 0.000 1.061 123 M CB 0.471 33.093 32.600 0.037 0.000 1.723 123 M HN 0.440 nan 8.290 nan 0.000 0.449 124 M N 4.432 124.075 119.600 0.071 0.000 2.251 124 M HA 0.060 4.539 4.480 -0.001 0.000 0.343 124 M C -0.057 176.290 176.300 0.077 0.000 1.245 124 M CA 0.861 56.220 55.300 0.098 0.000 1.061 124 M CB 0.314 32.972 32.600 0.096 0.000 1.723 124 M HN 0.729 nan 8.290 nan 0.000 0.449 125 T N 2.100 116.706 114.554 0.087 0.000 2.901 125 T HA 0.656 5.005 4.350 -0.001 0.000 0.293 125 T C -2.406 172.340 174.700 0.077 0.000 1.084 125 T CA -1.616 60.522 62.100 0.064 0.000 1.008 125 T CB 1.535 70.429 68.868 0.043 0.000 1.170 125 T HN 0.423 nan 8.240 nan 0.000 0.509 126 P HA -0.093 nan 4.420 nan 0.000 0.215 126 P C 1.685 179.024 177.300 0.064 0.000 1.153 126 P CA 1.002 64.141 63.100 0.064 0.000 0.853 126 P CB 0.125 31.852 31.700 0.045 0.000 0.788 127 Q N -0.017 119.808 119.800 0.042 0.000 2.084 127 Q HA -0.247 4.092 4.340 -0.001 0.000 0.202 127 Q C 2.131 178.143 176.000 0.021 0.000 0.978 127 Q CA 1.718 57.536 55.803 0.025 0.000 0.844 127 Q CB -0.254 28.489 28.738 0.008 0.000 0.898 127 Q HN -0.092 nan 8.270 nan 0.000 0.426 128 K N 0.479 120.897 120.400 0.031 0.000 2.097 128 K HA -0.092 4.228 4.320 -0.001 0.000 0.206 128 K C 1.907 178.577 176.600 0.117 0.000 1.049 128 K CA 1.177 57.465 56.287 0.002 0.000 0.933 128 K CB -0.332 32.185 32.500 0.027 0.000 0.717 128 K HN 0.287 nan 8.250 nan 0.000 0.442 129 L N 0.110 121.474 121.223 0.234 0.000 2.046 129 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 129 L C 2.535 179.543 176.870 0.230 0.000 1.077 129 L CA 1.352 56.413 54.840 0.368 0.000 0.747 129 L CB -0.359 41.867 42.059 0.279 0.000 0.896 129 L HN 0.160 nan 8.230 nan 0.000 0.432 130 R N 0.027 120.598 120.500 0.118 0.000 2.096 130 R HA -0.175 4.164 4.340 -0.001 0.000 0.235 130 R C 2.168 178.476 176.300 0.013 0.000 1.127 130 R CA 1.419 57.554 56.100 0.058 0.000 0.968 130 R CB -0.261 30.060 30.300 0.035 0.000 0.861 130 R HN 0.480 nan 8.270 nan 0.000 0.440 131 E N -0.350 119.838 120.200 -0.020 0.000 2.051 131 E HA -0.202 4.147 4.350 -0.001 0.000 0.192 131 E C 1.791 178.330 176.600 -0.101 0.000 0.991 131 E CA 1.384 57.730 56.400 -0.090 0.000 0.799 131 E CB -0.149 29.453 29.700 -0.164 0.000 0.748 131 E HN 0.420 nan 8.360 nan 0.000 0.449 132 Y N 1.225 121.439 120.300 -0.144 0.000 2.128 132 Y HA -0.258 4.291 4.550 -0.001 0.000 0.284 132 Y C 2.559 178.200 175.900 -0.433 0.000 1.154 132 Y CA 1.342 59.246 58.100 -0.325 0.000 1.149 132 Y CB -0.056 38.096 38.460 -0.513 0.000 0.976 132 Y HN 0.066 nan 8.280 nan 0.000 0.505 133 Q N -0.191 119.500 119.800 -0.182 0.000 2.170 133 Q HA -0.194 4.145 4.340 -0.001 0.000 0.203 133 Q C 1.519 177.464 176.000 -0.091 0.000 0.976 133 Q CA 1.471 57.172 55.803 -0.170 0.000 0.858 133 Q CB -0.116 28.601 28.738 -0.035 0.000 0.907 133 Q HN 0.471 nan 8.270 nan 0.000 0.433 134 D N 0.614 120.977 120.400 -0.060 0.000 2.144 134 D HA -0.098 4.541 4.640 -0.001 0.000 0.200 134 D C 1.779 178.049 176.300 -0.051 0.000 0.978 134 D CA 0.883 54.856 54.000 -0.044 0.000 0.833 134 D CB -0.058 40.720 40.800 -0.037 0.000 0.961 134 D HN 0.240 nan 8.370 nan 0.000 0.470 135 I N 0.573 121.104 120.570 -0.064 0.000 2.252 135 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 135 I C 2.319 178.404 176.117 -0.054 0.000 1.102 135 I CA 0.712 61.981 61.300 -0.053 0.000 1.385 135 I CB -0.091 37.880 38.000 -0.047 0.000 1.064 135 I HN -0.046 nan 8.210 nan 0.000 0.414 136 I N 0.206 120.724 120.570 -0.087 0.000 2.226 136 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 136 I C 2.791 178.881 176.117 -0.045 0.000 1.100 136 I CA 1.115 62.368 61.300 -0.078 0.000 1.374 136 I CB -0.473 37.447 38.000 -0.133 0.000 1.057 136 I HN 0.229 nan 8.210 nan 0.000 0.413 137 R N 1.211 121.686 120.500 -0.043 0.000 2.081 137 R HA -0.227 4.113 4.340 -0.001 0.000 0.235 137 R C 2.086 178.374 176.300 -0.019 0.000 1.131 137 R CA 1.855 57.941 56.100 -0.023 0.000 0.960 137 R CB -0.244 30.045 30.300 -0.019 0.000 0.856 137 R HN 0.423 nan 8.270 nan 0.000 0.436 138 E N -0.273 119.913 120.200 -0.023 0.000 2.051 138 E HA -0.139 4.210 4.350 -0.001 0.000 0.192 138 E C 1.972 178.562 176.600 -0.016 0.000 0.991 138 E CA 1.416 57.804 56.400 -0.018 0.000 0.799 138 E CB 0.135 29.822 29.700 -0.020 0.000 0.748 138 E HN 0.162 nan 8.360 nan 0.000 0.449 139 V N 1.311 121.214 119.914 -0.018 0.000 2.343 139 V HA -0.268 3.851 4.120 -0.001 0.000 0.247 139 V C 2.211 178.296 176.094 -0.015 0.000 1.051 139 V CA 1.900 64.190 62.300 -0.015 0.000 1.036 139 V CB -0.390 31.425 31.823 -0.014 0.000 0.654 139 V HN 0.232 nan 8.190 nan 0.000 0.451 140 K N -0.370 120.022 120.400 -0.014 0.000 2.057 140 K HA -0.188 4.131 4.320 -0.001 0.000 0.207 140 K C 1.937 178.531 176.600 -0.010 0.000 1.049 140 K CA 1.645 57.925 56.287 -0.011 0.000 0.931 140 K CB -0.280 32.217 32.500 -0.006 0.000 0.714 140 K HN 0.456 nan 8.250 nan 0.000 0.440 141 D N 0.585 120.979 120.400 -0.009 0.000 2.117 141 D HA -0.102 4.537 4.640 -0.001 0.000 0.198 141 D C 1.815 178.110 176.300 -0.009 0.000 0.982 141 D CA 1.141 55.137 54.000 -0.008 0.000 0.828 141 D CB -0.098 40.698 40.800 -0.007 0.000 0.967 141 D HN 0.176 nan 8.370 nan 0.000 0.464 142 A N 0.593 123.407 122.820 -0.011 0.000 2.019 142 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 142 A C 1.444 179.020 177.584 -0.013 0.000 1.164 142 A CA 1.281 53.312 52.037 -0.011 0.000 0.644 142 A CB -0.391 18.602 19.000 -0.011 0.000 0.805 142 A HN 0.192 nan 8.150 nan 0.000 0.449 143 N N -0.612 118.078 118.700 -0.015 0.000 2.275 143 N HA 0.465 5.204 4.740 -0.001 0.000 0.236 143 N C 0.359 175.859 175.510 -0.017 0.000 1.154 143 N CA 0.416 53.454 53.050 -0.020 0.000 0.866 143 N CB 0.484 38.953 38.487 -0.029 0.000 1.093 143 N HN 0.494 nan 8.380 nan 0.000 0.515 144 A N 0.000 122.813 122.820 -0.011 0.000 2.254 144 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 144 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 144 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 144 A HN 0.000 nan 8.150 nan 0.000 0.486