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 1mbo_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.052 176.094 -0.070 0.000 1.182 1 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 1 V CB 0.000 31.840 31.823 0.028 0.000 1.184 2 L N 2.807 123.941 121.223 -0.148 0.000 2.397 2 L HA 0.647 4.988 4.340 0.002 0.000 0.271 2 L C 1.096 177.864 176.870 -0.170 0.000 1.148 2 L CA 1.197 55.808 54.840 -0.381 0.000 0.825 2 L CB 1.312 42.681 42.059 -1.150 0.000 1.117 2 L HN 1.078 nan 8.230 nan 0.000 0.456 3 S N 0.879 116.494 115.700 -0.141 0.000 2.614 3 S HA 0.137 4.608 4.470 0.002 0.000 0.265 3 S C 0.963 175.606 174.600 0.072 0.000 1.303 3 S CA -0.407 57.788 58.200 -0.009 0.000 1.000 3 S CB 0.922 64.109 63.200 -0.021 0.000 0.935 3 S HN 0.639 nan 8.310 nan 0.000 0.551 4 E N 1.798 122.089 120.200 0.153 0.000 2.118 4 E HA -0.031 4.320 4.350 0.002 0.000 0.195 4 E C 2.010 178.702 176.600 0.153 0.000 0.992 4 E CA 1.766 58.295 56.400 0.215 0.000 0.804 4 E CB -1.063 28.723 29.700 0.142 0.000 0.741 4 E HN 0.874 nan 8.360 nan 0.000 0.458 5 G N -0.009 108.833 108.800 0.070 0.000 2.408 5 G HA2 -0.266 3.695 3.960 0.002 0.000 0.217 5 G HA3 -0.266 3.695 3.960 0.002 0.000 0.217 5 G C 1.374 176.285 174.900 0.019 0.000 1.150 5 G CA 0.806 45.929 45.100 0.038 0.000 0.776 5 G HN 0.329 nan 8.290 nan 0.000 0.542 6 E N -0.440 119.736 120.200 -0.041 0.000 2.072 6 E HA -0.094 4.257 4.350 0.002 0.000 0.190 6 E C 2.158 178.710 176.600 -0.079 0.000 0.982 6 E CA 0.599 56.923 56.400 -0.126 0.000 0.803 6 E CB -0.188 29.351 29.700 -0.268 0.000 0.755 6 E HN 0.703 nan 8.360 nan 0.000 0.453 7 W N 1.511 122.823 121.300 0.020 0.000 2.363 7 W HA -0.168 4.496 4.660 0.008 0.000 0.296 7 W C 2.525 179.072 176.519 0.047 0.000 1.212 7 W CA 0.763 58.124 57.345 0.027 0.000 1.260 7 W CB 0.020 29.492 29.460 0.020 0.000 1.131 7 W HN 0.154 nan 8.180 nan 0.000 0.530 8 Q N 0.530 120.489 119.800 0.265 0.000 2.167 8 Q HA -0.178 4.163 4.340 0.002 0.000 0.202 8 Q C 2.050 178.159 176.000 0.181 0.000 0.970 8 Q CA 1.197 57.116 55.803 0.192 0.000 0.855 8 Q CB -0.300 28.510 28.738 0.120 0.000 0.911 8 Q HN 0.380 nan 8.270 nan 0.000 0.438 9 L N -0.372 120.933 121.223 0.136 0.000 2.017 9 L HA -0.199 4.142 4.340 0.002 0.000 0.208 9 L C 2.400 179.402 176.870 0.220 0.000 1.073 9 L CA 0.928 55.849 54.840 0.134 0.000 0.745 9 L CB -0.464 41.629 42.059 0.057 0.000 0.894 9 L HN 0.118 nan 8.230 nan 0.000 0.432 10 V N 0.055 120.097 119.914 0.212 0.000 2.295 10 V HA -0.273 3.848 4.120 0.002 0.000 0.246 10 V C 2.266 178.539 176.094 0.297 0.000 1.049 10 V CA 1.647 64.102 62.300 0.258 0.000 1.024 10 V CB -0.327 31.642 31.823 0.244 0.000 0.648 10 V HN 0.357 nan 8.190 nan 0.000 0.447 11 L N -0.935 120.462 121.223 0.290 0.000 2.313 11 L HA -0.078 4.263 4.340 0.002 0.000 0.214 11 L C 2.426 179.438 176.870 0.237 0.000 1.119 11 L CA 1.070 56.064 54.840 0.257 0.000 0.809 11 L CB -0.628 41.551 42.059 0.200 0.000 0.933 11 L HN 0.447 nan 8.230 nan 0.000 0.449 12 H N -0.031 119.122 119.070 0.139 0.000 2.333 12 H HA -0.109 4.448 4.556 0.001 0.000 0.302 12 H C 2.059 177.419 175.328 0.053 0.000 1.075 12 H CA 1.794 57.895 56.048 0.087 0.000 1.348 12 H CB 0.140 29.951 29.762 0.082 0.000 1.393 12 H HN 0.002 nan 8.280 nan 0.000 0.509 13 V N 0.076 120.084 119.914 0.157 0.000 2.427 13 V HA -0.240 3.881 4.120 0.002 0.000 0.248 13 V C 2.373 178.379 176.094 -0.146 0.000 1.051 13 V CA 1.664 63.953 62.300 -0.018 0.000 1.048 13 V CB -0.850 31.066 31.823 0.156 0.000 0.666 13 V HN 0.620 nan 8.190 nan 0.000 0.456 14 W N 1.065 122.278 121.300 -0.145 0.000 2.374 14 W HA -0.193 4.467 4.660 0.000 0.000 0.288 14 W C 2.380 178.766 176.519 -0.222 0.000 1.218 14 W CA 1.671 58.908 57.345 -0.179 0.000 1.245 14 W CB -0.033 29.377 29.460 -0.083 0.000 1.126 14 W HN 0.329 nan 8.180 nan 0.000 0.545 15 A N 0.488 123.245 122.820 -0.105 0.000 2.067 15 A HA -0.165 4.156 4.320 0.002 0.000 0.219 15 A C 1.938 179.336 177.584 -0.310 0.000 1.158 15 A CA 1.198 53.132 52.037 -0.172 0.000 0.661 15 A CB -0.423 18.503 19.000 -0.123 0.000 0.801 15 A HN 0.113 nan 8.150 nan 0.000 0.452 16 K N -0.335 119.805 120.400 -0.433 0.000 2.137 16 K HA 0.035 4.356 4.320 0.002 0.000 0.202 16 K C 1.909 178.173 176.600 -0.560 0.000 1.052 16 K CA 1.048 57.047 56.287 -0.479 0.000 0.961 16 K CB -0.793 31.293 32.500 -0.690 0.000 0.741 16 K HN 0.327 nan 8.250 nan 0.000 0.452 17 V N 2.388 121.773 119.914 -0.881 0.000 2.332 17 V HA -0.233 3.888 4.120 0.002 0.000 0.248 17 V C 1.982 177.552 176.094 -0.873 0.000 1.055 17 V CA 1.814 63.343 62.300 -1.286 0.000 1.038 17 V CB -0.517 30.244 31.823 -1.770 0.000 0.651 17 V HN 0.385 nan 8.190 nan 0.000 0.450 18 E N 0.047 119.842 120.200 -0.674 0.000 2.409 18 E HA -0.085 4.266 4.350 0.002 0.000 0.198 18 E C 2.151 178.625 176.600 -0.210 0.000 1.024 18 E CA 0.841 57.011 56.400 -0.382 0.000 0.861 18 E CB -0.222 29.324 29.700 -0.256 0.000 0.788 18 E HN 0.636 nan 8.360 nan 0.000 0.521 19 A N 1.272 123.978 122.820 -0.190 0.000 2.119 19 A HA -0.121 4.200 4.320 0.002 0.000 0.217 19 A C 1.035 178.596 177.584 -0.039 0.000 1.153 19 A CA 1.056 53.041 52.037 -0.086 0.000 0.692 19 A CB 0.305 19.274 19.000 -0.051 0.000 0.799 19 A HN 0.092 nan 8.150 nan 0.000 0.458 20 D N -1.572 118.812 120.400 -0.027 0.000 3.118 20 D HA 0.253 4.894 4.640 0.002 0.000 0.286 20 D C 0.709 177.073 176.300 0.108 0.000 1.255 20 D CA -0.152 53.886 54.000 0.062 0.000 0.748 20 D CB 0.066 40.924 40.800 0.097 0.000 1.332 20 D HN -0.109 nan 8.370 nan 0.000 0.575 21 V N 0.902 120.797 119.914 -0.032 0.000 2.295 21 V HA -0.184 3.937 4.120 0.002 0.000 0.246 21 V C 2.630 178.724 176.094 -0.001 0.000 1.049 21 V CA 2.241 64.499 62.300 -0.069 0.000 1.024 21 V CB -0.709 31.068 31.823 -0.077 0.000 0.648 21 V HN 0.504 nan 8.190 nan 0.000 0.447 22 A N 0.588 123.407 122.820 -0.001 0.000 1.902 22 A HA -0.088 4.233 4.320 0.002 0.000 0.217 22 A C 2.430 180.001 177.584 -0.021 0.000 1.181 22 A CA 2.002 54.033 52.037 -0.010 0.000 0.623 22 A CB -1.276 17.718 19.000 -0.009 0.000 0.818 22 A HN 0.530 nan 8.150 nan 0.000 0.443 23 G N -1.242 107.544 108.800 -0.024 0.000 2.418 23 G HA2 -0.231 3.730 3.960 0.002 0.000 0.217 23 G HA3 -0.231 3.730 3.960 0.002 0.000 0.217 23 G C 1.367 176.193 174.900 -0.123 0.000 1.158 23 G CA 1.295 46.343 45.100 -0.086 0.000 0.771 23 G HN 0.685 nan 8.290 nan 0.000 0.545 24 H N 0.201 119.204 119.070 -0.111 0.000 2.387 24 H HA 0.010 4.566 4.556 0.001 0.000 0.299 24 H C 2.803 178.063 175.328 -0.113 0.000 1.090 24 H CA 1.382 57.357 56.048 -0.121 0.000 1.332 24 H CB -0.300 29.358 29.762 -0.172 0.000 1.386 24 H HN 0.363 nan 8.280 nan 0.000 0.516 25 G N -0.041 108.769 108.800 0.017 0.000 2.418 25 G HA2 -0.252 3.709 3.960 0.002 0.000 0.217 25 G HA3 -0.252 3.709 3.960 0.002 0.000 0.217 25 G C 1.513 176.354 174.900 -0.098 0.000 1.158 25 G CA 0.558 45.632 45.100 -0.043 0.000 0.771 25 G HN 0.388 nan 8.290 nan 0.000 0.545 26 Q N -0.047 119.693 119.800 -0.100 0.000 2.046 26 Q HA -0.101 4.240 4.340 0.002 0.000 0.200 26 Q C 2.262 178.172 176.000 -0.150 0.000 0.975 26 Q CA 1.368 57.090 55.803 -0.135 0.000 0.836 26 Q CB -0.095 28.578 28.738 -0.108 0.000 0.896 26 Q HN 0.320 nan 8.270 nan 0.000 0.428 27 D N 0.497 120.820 120.400 -0.129 0.000 2.144 27 D HA -0.116 4.525 4.640 0.002 0.000 0.199 27 D C 1.803 178.032 176.300 -0.120 0.000 0.984 27 D CA 0.919 54.847 54.000 -0.121 0.000 0.834 27 D CB -0.108 40.618 40.800 -0.123 0.000 0.955 27 D HN 0.227 nan 8.370 nan 0.000 0.465 28 I N 0.246 120.753 120.570 -0.105 0.000 2.202 28 I HA -0.212 3.959 4.170 0.002 0.000 0.242 28 I C 2.306 178.301 176.117 -0.203 0.000 1.091 28 I CA 0.700 61.945 61.300 -0.091 0.000 1.368 28 I CB -0.113 37.867 38.000 -0.033 0.000 1.058 28 I HN -0.029 nan 8.210 nan 0.000 0.410 29 L N 0.214 121.252 121.223 -0.308 0.000 2.141 29 L HA -0.179 4.162 4.340 0.002 0.000 0.209 29 L C 2.447 178.824 176.870 -0.822 0.000 1.094 29 L CA 1.259 55.703 54.840 -0.661 0.000 0.763 29 L CB -0.362 41.295 42.059 -0.670 0.000 0.908 29 L HN 0.237 nan 8.230 nan 0.000 0.437 30 I N -0.561 119.760 120.570 -0.415 0.000 2.286 30 I HA -0.249 3.922 4.170 0.002 0.000 0.245 30 I C 2.779 178.784 176.117 -0.186 0.000 1.104 30 I CA 0.743 61.900 61.300 -0.238 0.000 1.397 30 I CB -0.207 37.710 38.000 -0.138 0.000 1.072 30 I HN 0.195 nan 8.210 nan 0.000 0.417 31 R N 1.496 121.883 120.500 -0.189 0.000 2.083 31 R HA -0.217 4.124 4.340 0.002 0.000 0.237 31 R C 2.178 178.396 176.300 -0.137 0.000 1.137 31 R CA 1.730 57.729 56.100 -0.169 0.000 0.951 31 R CB -0.875 29.326 30.300 -0.166 0.000 0.851 31 R HN 0.242 nan 8.270 nan 0.000 0.434 32 L N -0.265 120.867 121.223 -0.151 0.000 2.012 32 L HA -0.101 4.240 4.340 0.002 0.000 0.210 32 L C 1.881 178.800 176.870 0.081 0.000 1.073 32 L CA 1.841 56.669 54.840 -0.021 0.000 0.748 32 L CB -0.720 41.256 42.059 -0.137 0.000 0.891 32 L HN 0.168 nan 8.230 nan 0.000 0.431 33 F N 0.082 120.019 119.950 -0.022 0.000 2.186 33 F HA -0.113 4.415 4.527 0.002 0.000 0.299 33 F C 2.435 178.189 175.800 -0.077 0.000 1.090 33 F CA 0.985 58.964 58.000 -0.036 0.000 1.307 33 F CB -1.034 37.925 39.000 -0.068 0.000 1.019 33 F HN 0.121 nan 8.300 nan 0.000 0.489 34 K N -0.456 119.977 120.400 0.055 0.000 2.116 34 K HA 0.006 4.327 4.320 0.002 0.000 0.203 34 K C 2.179 178.693 176.600 -0.143 0.000 1.052 34 K CA 1.063 57.326 56.287 -0.040 0.000 0.952 34 K CB -0.287 32.174 32.500 -0.065 0.000 0.729 34 K HN 0.124 nan 8.250 nan 0.000 0.446 35 S N -0.062 115.501 115.700 -0.228 0.000 2.414 35 S HA -0.031 4.440 4.470 0.002 0.000 0.227 35 S C 0.390 174.493 174.600 -0.828 0.000 1.022 35 S CA 0.662 58.549 58.200 -0.522 0.000 0.958 35 S CB 0.022 62.844 63.200 -0.630 0.000 0.797 35 S HN 0.312 nan 8.310 nan 0.000 0.493 36 H N -0.288 118.664 119.070 -0.197 0.000 2.761 36 H HA 0.242 4.798 4.556 -0.000 0.000 0.263 36 H C -2.506 172.771 175.328 -0.086 0.000 1.292 36 H CA -1.613 54.280 56.048 -0.258 0.000 1.540 36 H CB 1.086 30.536 29.762 -0.520 0.000 1.569 36 H HN 0.116 nan 8.280 nan 0.000 0.510 37 P HA -0.171 nan 4.420 nan 0.000 0.220 37 P C 1.754 179.081 177.300 0.044 0.000 1.148 37 P CA 1.011 64.127 63.100 0.026 0.000 0.803 37 P CB 0.461 32.158 31.700 -0.006 0.000 0.782 38 E N 0.410 120.638 120.200 0.046 0.000 2.160 38 E HA -0.197 4.154 4.350 0.002 0.000 0.195 38 E C 1.490 178.133 176.600 0.071 0.000 0.991 38 E CA 2.221 58.666 56.400 0.075 0.000 0.810 38 E CB -1.805 27.973 29.700 0.129 0.000 0.742 38 E HN 0.324 nan 8.360 nan 0.000 0.466 39 T N -0.304 114.259 114.554 0.014 0.000 2.867 39 T HA -0.119 4.231 4.350 0.002 0.000 0.268 39 T C 2.006 176.908 174.700 0.336 0.000 1.057 39 T CA 1.073 63.253 62.100 0.133 0.000 1.136 39 T CB -0.422 68.573 68.868 0.213 0.000 0.874 39 T HN 0.135 nan 8.240 nan 0.000 0.466 40 L N 1.475 122.781 121.223 0.137 0.000 2.131 40 L HA 0.115 4.456 4.340 0.002 0.000 0.210 40 L C 2.393 179.287 176.870 0.040 0.000 1.092 40 L CA 1.781 56.518 54.840 -0.172 0.000 0.759 40 L CB -0.882 40.909 42.059 -0.448 0.000 0.903 40 L HN 0.221 nan 8.230 nan 0.000 0.435 41 E N -0.718 119.527 120.200 0.075 0.000 2.347 41 E HA -0.143 4.208 4.350 0.002 0.000 0.196 41 E C 1.827 178.477 176.600 0.084 0.000 1.008 41 E CA 0.538 56.984 56.400 0.075 0.000 0.852 41 E CB -0.007 29.739 29.700 0.076 0.000 0.783 41 E HN 0.255 nan 8.360 nan 0.000 0.505 42 K N -0.384 120.077 120.400 0.102 0.000 2.362 42 K HA -0.042 4.279 4.320 0.002 0.000 0.200 42 K C -0.286 176.181 176.600 -0.220 0.000 1.046 42 K CA 0.429 56.686 56.287 -0.050 0.000 0.952 42 K CB -0.042 32.404 32.500 -0.091 0.000 0.753 42 K HN 0.127 nan 8.250 nan 0.000 0.466 43 F N 1.537 121.494 119.950 0.011 0.000 2.313 43 F HA 0.146 4.674 4.527 0.000 0.000 0.369 43 F C 1.151 176.894 175.800 -0.095 0.000 1.109 43 F CA -0.687 57.283 58.000 -0.050 0.000 1.132 43 F CB 1.065 40.099 39.000 0.057 0.000 1.291 43 F HN -0.140 nan 8.300 nan 0.000 0.496 44 D N 1.486 121.893 120.400 0.013 0.000 2.178 44 D HA -0.183 4.458 4.640 0.002 0.000 0.201 44 D C 2.268 178.540 176.300 -0.047 0.000 0.980 44 D CA 1.109 55.102 54.000 -0.012 0.000 0.842 44 D CB 0.001 40.780 40.800 -0.035 0.000 0.948 44 D HN 0.502 nan 8.370 nan 0.000 0.472 45 R N -0.414 119.972 120.500 -0.190 0.000 2.235 45 R HA -0.069 4.272 4.340 0.002 0.000 0.213 45 R C 0.859 176.919 176.300 -0.401 0.000 1.059 45 R CA 0.901 56.756 56.100 -0.408 0.000 0.997 45 R CB -0.000 29.884 30.300 -0.693 0.000 0.884 45 R HN 0.061 nan 8.270 nan 0.000 0.462 46 F N 0.220 120.231 119.950 0.101 0.000 2.767 46 F HA 0.226 4.754 4.527 0.002 0.000 0.323 46 F C 1.140 176.813 175.800 -0.212 0.000 1.091 46 F CA -0.473 57.470 58.000 -0.096 0.000 1.192 46 F CB 0.452 39.285 39.000 -0.279 0.000 1.056 46 F HN -0.020 nan 8.300 nan 0.000 0.571 47 K N 0.958 121.410 120.400 0.087 0.000 2.555 47 K HA -0.109 4.212 4.320 0.002 0.000 0.193 47 K C 1.350 177.961 176.600 0.017 0.000 1.032 47 K CA 1.294 57.585 56.287 0.008 0.000 1.004 47 K CB -0.740 31.781 32.500 0.034 0.000 0.804 47 K HN 0.412 nan 8.250 nan 0.000 0.496 48 H N 0.607 119.687 119.070 0.016 0.000 2.535 48 H HA 0.143 4.700 4.556 0.002 0.000 0.273 48 H C 0.368 175.704 175.328 0.014 0.000 0.983 48 H CA -0.216 55.840 56.048 0.014 0.000 1.238 48 H CB -0.346 29.426 29.762 0.018 0.000 1.412 48 H HN 0.102 nan 8.280 nan 0.000 0.562 49 L N 1.895 122.846 121.223 -0.454 0.000 2.331 49 L HA 0.160 4.501 4.340 0.002 0.000 0.278 49 L C 0.996 177.780 176.870 -0.145 0.000 1.106 49 L CA -0.115 54.542 54.840 -0.304 0.000 0.824 49 L CB 1.345 43.222 42.059 -0.304 0.000 1.142 49 L HN 0.119 nan 8.230 nan 0.000 0.443 50 K N 0.353 120.705 120.400 -0.080 0.000 2.403 50 K HA 0.133 4.454 4.320 0.002 0.000 0.199 50 K C 0.545 177.123 176.600 -0.037 0.000 1.199 50 K CA 0.187 56.445 56.287 -0.049 0.000 0.924 50 K CB 0.702 33.188 32.500 -0.023 0.000 1.137 50 K HN 0.729 nan 8.250 nan 0.000 0.510 51 T N -1.306 113.228 114.554 -0.033 0.000 2.945 51 T HA 0.213 4.564 4.350 0.002 0.000 0.286 51 T C 0.960 175.643 174.700 -0.027 0.000 1.025 51 T CA -0.771 61.313 62.100 -0.025 0.000 1.039 51 T CB 2.515 71.372 68.868 -0.018 0.000 1.068 51 T HN 0.140 nan 8.240 nan 0.000 0.497 52 E N 0.900 121.084 120.200 -0.025 0.000 2.085 52 E HA -0.161 4.190 4.350 0.002 0.000 0.194 52 E C 2.245 178.827 176.600 -0.030 0.000 0.994 52 E CA 1.384 57.767 56.400 -0.028 0.000 0.801 52 E CB -0.541 29.140 29.700 -0.033 0.000 0.743 52 E HN 0.815 nan 8.360 nan 0.000 0.453 53 A N 0.946 123.751 122.820 -0.025 0.000 1.902 53 A HA -0.243 4.078 4.320 0.002 0.000 0.217 53 A C 1.936 179.509 177.584 -0.018 0.000 1.181 53 A CA 1.767 53.791 52.037 -0.021 0.000 0.623 53 A CB -0.552 18.439 19.000 -0.016 0.000 0.818 53 A HN 0.342 nan 8.150 nan 0.000 0.443 54 E N -0.676 119.514 120.200 -0.017 0.000 2.077 54 E HA -0.195 4.156 4.350 0.002 0.000 0.193 54 E C 2.100 178.684 176.600 -0.027 0.000 0.989 54 E CA 1.524 57.916 56.400 -0.013 0.000 0.800 54 E CB -0.281 29.408 29.700 -0.017 0.000 0.746 54 E HN 0.664 nan 8.360 nan 0.000 0.452 55 M N 0.585 120.160 119.600 -0.042 0.000 2.108 55 M HA -0.188 4.293 4.480 0.002 0.000 0.261 55 M C 2.115 178.381 176.300 -0.056 0.000 1.066 55 M CA 1.363 56.630 55.300 -0.055 0.000 1.107 55 M CB -0.142 32.437 32.600 -0.035 0.000 1.356 55 M HN -0.064 nan 8.290 nan 0.000 0.406 56 K N 0.143 120.515 120.400 -0.046 0.000 2.147 56 K HA -0.076 4.245 4.320 0.002 0.000 0.205 56 K C 1.907 178.490 176.600 -0.029 0.000 1.049 56 K CA 1.485 57.745 56.287 -0.046 0.000 0.936 56 K CB -0.255 32.220 32.500 -0.042 0.000 0.722 56 K HN 0.331 nan 8.250 nan 0.000 0.446 57 A N 1.073 123.884 122.820 -0.014 0.000 2.119 57 A HA -0.021 4.300 4.320 0.002 0.000 0.216 57 A C 1.231 178.826 177.584 0.020 0.000 1.152 57 A CA 0.220 52.259 52.037 0.003 0.000 0.708 57 A CB 0.028 19.035 19.000 0.011 0.000 0.805 57 A HN 0.155 nan 8.150 nan 0.000 0.460 58 S N -0.144 115.568 115.700 0.020 0.000 2.481 58 S HA 0.220 4.691 4.470 0.002 0.000 0.276 58 S C 0.956 175.588 174.600 0.054 0.000 1.247 58 S CA -0.156 58.081 58.200 0.062 0.000 1.053 58 S CB 0.869 64.116 63.200 0.077 0.000 0.925 58 S HN 0.435 nan 8.310 nan 0.000 0.491 59 E N 3.935 124.181 120.200 0.076 0.000 2.072 59 E HA -0.103 4.248 4.350 0.002 0.000 0.191 59 E C 1.318 177.984 176.600 0.111 0.000 0.985 59 E CA 1.707 58.149 56.400 0.071 0.000 0.801 59 E CB -0.209 29.529 29.700 0.062 0.000 0.750 59 E HN 0.839 nan 8.360 nan 0.000 0.452 60 D N -0.862 119.642 120.400 0.173 0.000 2.123 60 D HA -0.162 4.479 4.640 0.002 0.000 0.196 60 D C 1.824 178.334 176.300 0.350 0.000 0.992 60 D CA 0.920 55.086 54.000 0.276 0.000 0.833 60 D CB -0.173 40.821 40.800 0.322 0.000 0.954 60 D HN 0.229 nan 8.370 nan 0.000 0.455 61 L N 1.038 122.382 121.223 0.201 0.000 2.046 61 L HA -0.108 4.233 4.340 0.002 0.000 0.208 61 L C 2.107 178.929 176.870 -0.079 0.000 1.077 61 L CA 1.868 56.561 54.840 -0.245 0.000 0.747 61 L CB -0.697 41.092 42.059 -0.450 0.000 0.896 61 L HN -0.043 nan 8.230 nan 0.000 0.432 62 K N -0.508 119.881 120.400 -0.018 0.000 2.097 62 K HA -0.266 4.055 4.320 0.002 0.000 0.206 62 K C 2.285 178.908 176.600 0.039 0.000 1.049 62 K CA 1.706 57.986 56.287 -0.011 0.000 0.933 62 K CB -0.101 32.397 32.500 -0.004 0.000 0.717 62 K HN 0.284 nan 8.250 nan 0.000 0.442 63 K N -0.493 119.967 120.400 0.099 0.000 2.097 63 K HA -0.216 4.105 4.320 0.002 0.000 0.205 63 K C 2.047 178.747 176.600 0.167 0.000 1.050 63 K CA 1.707 58.070 56.287 0.127 0.000 0.938 63 K CB -0.160 32.433 32.500 0.155 0.000 0.718 63 K HN 0.261 nan 8.250 nan 0.000 0.442 64 H N -0.802 118.358 119.070 0.149 0.000 2.470 64 H HA 0.132 4.689 4.556 0.001 0.000 0.289 64 H C 1.702 177.090 175.328 0.099 0.000 1.033 64 H CA 1.545 57.708 56.048 0.192 0.000 1.331 64 H CB -0.173 29.811 29.762 0.370 0.000 1.414 64 H HN 0.301 nan 8.280 nan 0.000 0.545 65 G N -0.015 108.754 108.800 -0.053 0.000 2.422 65 G HA2 -0.202 3.759 3.960 0.002 0.000 0.218 65 G HA3 -0.202 3.759 3.960 0.002 0.000 0.218 65 G C 1.720 176.567 174.900 -0.088 0.000 1.146 65 G CA 1.055 46.083 45.100 -0.121 0.000 0.769 65 G HN 0.360 nan 8.290 nan 0.000 0.547 66 V N 0.954 120.842 119.914 -0.042 0.000 2.295 66 V HA -0.201 3.920 4.120 0.002 0.000 0.246 66 V C 3.113 179.196 176.094 -0.019 0.000 1.049 66 V CA 2.345 64.636 62.300 -0.016 0.000 1.024 66 V CB -1.067 30.762 31.823 0.010 0.000 0.648 66 V HN 0.368 nan 8.190 nan 0.000 0.447 67 T N 0.276 114.806 114.554 -0.040 0.000 2.635 67 T HA -0.212 4.139 4.350 0.002 0.000 0.267 67 T C 1.945 176.613 174.700 -0.054 0.000 1.040 67 T CA 1.976 64.060 62.100 -0.026 0.000 1.156 67 T CB -0.334 68.532 68.868 -0.002 0.000 0.863 67 T HN 0.278 nan 8.240 nan 0.000 0.430 68 V N 1.542 121.353 119.914 -0.172 0.000 2.255 68 V HA -0.143 3.978 4.120 0.002 0.000 0.247 68 V C 2.546 178.636 176.094 -0.007 0.000 1.051 68 V CA 1.640 63.882 62.300 -0.096 0.000 1.018 68 V CB -0.742 30.997 31.823 -0.141 0.000 0.641 68 V HN 0.444 nan 8.190 nan 0.000 0.445 69 L N -0.437 120.802 121.223 0.027 0.000 2.083 69 L HA -0.165 4.176 4.340 0.002 0.000 0.209 69 L C 2.624 179.615 176.870 0.201 0.000 1.083 69 L CA 1.883 56.819 54.840 0.160 0.000 0.752 69 L CB -1.088 41.047 42.059 0.128 0.000 0.899 69 L HN 0.370 nan 8.230 nan 0.000 0.433 70 T N 0.029 114.645 114.554 0.105 0.000 2.746 70 T HA -0.150 4.201 4.350 0.002 0.000 0.267 70 T C 2.020 176.759 174.700 0.065 0.000 1.039 70 T CA 1.366 63.525 62.100 0.097 0.000 1.142 70 T CB -0.140 68.764 68.868 0.061 0.000 0.866 70 T HN 0.453 nan 8.240 nan 0.000 0.444 71 A N 1.184 124.026 122.820 0.037 0.000 1.873 71 A HA 0.028 4.349 4.320 0.002 0.000 0.215 71 A C 2.215 179.762 177.584 -0.062 0.000 1.186 71 A CA 1.121 53.164 52.037 0.009 0.000 0.616 71 A CB -0.831 18.187 19.000 0.030 0.000 0.823 71 A HN 0.393 nan 8.150 nan 0.000 0.442 72 L N 0.272 121.429 121.223 -0.110 0.000 2.042 72 L HA -0.079 4.262 4.340 0.002 0.000 0.210 72 L C 2.387 179.002 176.870 -0.426 0.000 1.076 72 L CA 2.284 56.946 54.840 -0.297 0.000 0.749 72 L CB -1.021 40.847 42.059 -0.318 0.000 0.893 72 L HN 0.323 nan 8.230 nan 0.000 0.432 73 G N -1.356 107.287 108.800 -0.261 0.000 2.402 73 G HA2 -0.234 3.727 3.960 0.002 0.000 0.216 73 G HA3 -0.234 3.727 3.960 0.002 0.000 0.216 73 G C 1.632 176.394 174.900 -0.230 0.000 1.162 73 G CA 0.770 45.650 45.100 -0.367 0.000 0.777 73 G HN 0.624 nan 8.290 nan 0.000 0.539 74 A N 0.717 123.481 122.820 -0.094 0.000 1.948 74 A HA -0.041 4.279 4.320 0.002 0.000 0.220 74 A C 2.404 179.937 177.584 -0.085 0.000 1.177 74 A CA 1.474 53.475 52.037 -0.060 0.000 0.636 74 A CB -0.367 18.624 19.000 -0.015 0.000 0.815 74 A HN 0.406 nan 8.150 nan 0.000 0.449 75 I N -0.484 120.016 120.570 -0.117 0.000 2.202 75 I HA -0.232 3.939 4.170 0.002 0.000 0.242 75 I C 2.338 178.403 176.117 -0.086 0.000 1.091 75 I CA 1.039 62.297 61.300 -0.069 0.000 1.368 75 I CB -0.343 37.590 38.000 -0.111 0.000 1.058 75 I HN 0.288 nan 8.210 nan 0.000 0.410 76 L N 0.493 121.581 121.223 -0.225 0.000 2.081 76 L HA -0.240 4.101 4.340 0.002 0.000 0.212 76 L C 2.063 178.775 176.870 -0.263 0.000 1.080 76 L CA 1.601 56.310 54.840 -0.219 0.000 0.754 76 L CB -0.603 41.210 42.059 -0.410 0.000 0.893 76 L HN 0.209 nan 8.230 nan 0.000 0.433 77 K N -0.453 119.813 120.400 -0.223 0.000 2.487 77 K HA -0.003 4.318 4.320 0.002 0.000 0.192 77 K C 1.538 178.014 176.600 -0.207 0.000 1.027 77 K CA 0.105 56.279 56.287 -0.188 0.000 1.054 77 K CB 0.243 32.684 32.500 -0.099 0.000 0.824 77 K HN 0.105 nan 8.250 nan 0.000 0.510 78 K N 0.808 121.084 120.400 -0.207 0.000 2.400 78 K HA 0.032 4.353 4.320 0.002 0.000 0.194 78 K C -0.095 176.298 176.600 -0.344 0.000 1.033 78 K CA 0.327 56.509 56.287 -0.176 0.000 1.021 78 K CB 0.260 32.732 32.500 -0.047 0.000 0.808 78 K HN 0.059 nan 8.250 nan 0.000 0.505 79 K N -0.204 119.738 120.400 -0.763 0.000 3.096 79 K HA -0.231 4.090 4.320 0.002 0.000 0.266 79 K C 0.633 176.675 176.600 -0.930 0.000 1.043 79 K CA 0.243 55.576 56.287 -1.590 0.000 0.758 79 K CB -1.979 29.715 32.500 -1.343 0.000 1.260 79 K HN 0.475 nan 8.250 nan 0.000 0.481 80 G N -0.412 108.073 108.800 -0.526 0.000 2.241 80 G HA2 -0.334 3.626 3.960 0.002 0.000 0.244 80 G HA3 -0.334 3.626 3.960 0.002 0.000 0.244 80 G C -0.035 174.357 174.900 -0.846 0.000 0.998 80 G CA 0.463 45.276 45.100 -0.479 0.000 0.621 80 G HN 0.603 nan 8.290 nan 0.000 0.519 81 H N 1.217 120.063 119.070 -0.374 0.000 2.638 81 H HA 0.427 4.985 4.556 0.003 0.000 0.232 81 H C 1.262 176.500 175.328 -0.150 0.000 1.756 81 H CA 0.445 56.339 56.048 -0.257 0.000 1.234 81 H CB -0.500 29.163 29.762 -0.165 0.000 1.616 81 H HN 0.775 nan 8.280 nan 0.000 0.510 82 H N -0.963 118.126 119.070 0.032 0.000 2.475 82 H HA 0.181 4.737 4.556 0.000 0.000 0.276 82 H C 0.272 175.619 175.328 0.031 0.000 1.126 82 H CA -0.209 55.853 56.048 0.023 0.000 1.023 82 H CB 0.420 30.193 29.762 0.018 0.000 1.669 82 H HN 0.301 nan 8.280 nan 0.000 0.573 83 E N 2.016 122.335 120.200 0.197 0.000 2.085 83 E HA -0.156 4.195 4.350 0.002 0.000 0.194 83 E C 2.414 179.080 176.600 0.110 0.000 0.994 83 E CA 1.711 58.203 56.400 0.152 0.000 0.801 83 E CB -0.056 29.696 29.700 0.086 0.000 0.743 83 E HN 0.619 nan 8.360 nan 0.000 0.453 84 A N 0.910 123.784 122.820 0.091 0.000 1.898 84 A HA -0.187 4.134 4.320 0.002 0.000 0.216 84 A C 1.906 179.529 177.584 0.066 0.000 1.181 84 A CA 1.559 53.635 52.037 0.065 0.000 0.620 84 A CB -0.387 18.643 19.000 0.049 0.000 0.819 84 A HN 0.124 nan 8.150 nan 0.000 0.442 85 E N -0.496 119.751 120.200 0.079 0.000 2.106 85 E HA -0.086 4.264 4.350 0.002 0.000 0.192 85 E C 1.773 178.406 176.600 0.055 0.000 0.984 85 E CA 0.848 57.287 56.400 0.065 0.000 0.806 85 E CB -0.303 29.435 29.700 0.064 0.000 0.750 85 E HN 0.467 nan 8.360 nan 0.000 0.458 86 L N 0.649 121.903 121.223 0.051 0.000 2.209 86 L HA 0.018 4.359 4.340 0.002 0.000 0.207 86 L C 1.863 178.745 176.870 0.019 0.000 1.094 86 L CA 1.478 56.319 54.840 0.003 0.000 0.790 86 L CB -0.094 41.938 42.059 -0.045 0.000 0.932 86 L HN -0.063 nan 8.230 nan 0.000 0.447 87 K N -0.276 120.149 120.400 0.042 0.000 2.044 87 K HA -0.171 4.150 4.320 0.002 0.000 0.210 87 K C -0.410 176.218 176.600 0.046 0.000 1.049 87 K CA 2.031 58.343 56.287 0.042 0.000 0.927 87 K CB -1.045 31.481 32.500 0.043 0.000 0.713 87 K HN 0.320 nan 8.250 nan 0.000 0.443 88 P HA -0.132 nan 4.420 nan 0.000 0.217 88 P C 1.311 178.672 177.300 0.103 0.000 1.151 88 P CA 0.781 63.920 63.100 0.066 0.000 0.828 88 P CB 0.079 31.821 31.700 0.070 0.000 0.788 89 L N -0.060 121.226 121.223 0.105 0.000 1.994 89 L HA -0.085 4.256 4.340 0.002 0.000 0.208 89 L C 2.258 179.232 176.870 0.173 0.000 1.071 89 L CA 2.205 57.132 54.840 0.144 0.000 0.745 89 L CB -1.442 40.644 42.059 0.045 0.000 0.892 89 L HN -0.122 nan 8.230 nan 0.000 0.431 90 A N -1.397 121.478 122.820 0.091 0.000 1.969 90 A HA -0.209 4.112 4.320 0.002 0.000 0.218 90 A C 2.161 179.810 177.584 0.108 0.000 1.169 90 A CA 1.538 53.674 52.037 0.166 0.000 0.635 90 A CB -0.522 18.547 19.000 0.115 0.000 0.810 90 A HN 0.659 nan 8.150 nan 0.000 0.445 91 Q N 0.212 120.039 119.800 0.044 0.000 2.030 91 Q HA -0.177 4.164 4.340 0.002 0.000 0.204 91 Q C 2.519 178.458 176.000 -0.101 0.000 0.986 91 Q CA 2.270 58.047 55.803 -0.042 0.000 0.843 91 Q CB -0.281 28.444 28.738 -0.022 0.000 0.904 91 Q HN 0.855 nan 8.270 nan 0.000 0.420 92 S N -0.339 115.352 115.700 -0.016 0.000 2.387 92 S HA -0.155 4.316 4.470 0.002 0.000 0.226 92 S C 1.533 175.959 174.600 -0.290 0.000 1.026 92 S CA 1.159 59.247 58.200 -0.187 0.000 0.972 92 S CB -0.411 62.747 63.200 -0.070 0.000 0.814 92 S HN 0.399 nan 8.310 nan 0.000 0.477 93 H N 2.024 121.064 119.070 -0.051 0.000 2.423 93 H HA 0.367 4.924 4.556 0.002 0.000 0.297 93 H C 2.428 177.613 175.328 -0.238 0.000 1.075 93 H CA 1.106 57.177 56.048 0.039 0.000 1.342 93 H CB -0.615 29.287 29.762 0.233 0.000 1.395 93 H HN 0.575 nan 8.280 nan 0.000 0.530 94 A N -0.038 122.513 122.820 -0.448 0.000 1.854 94 A HA -0.139 4.182 4.320 0.002 0.000 0.214 94 A C 2.485 179.401 177.584 -1.113 0.000 1.192 94 A CA 2.126 53.487 52.037 -1.126 0.000 0.611 94 A CB -0.867 17.335 19.000 -1.330 0.000 0.832 94 A HN 0.548 nan 8.150 nan 0.000 0.442 95 T N -3.162 110.915 114.554 -0.795 0.000 3.010 95 T HA 0.093 4.444 4.350 0.002 0.000 0.252 95 T C 1.868 176.355 174.700 -0.355 0.000 1.047 95 T CA 1.385 63.124 62.100 -0.601 0.000 1.140 95 T CB -0.012 68.641 68.868 -0.357 0.000 0.885 95 T HN 0.392 nan 8.240 nan 0.000 0.464 96 K N -0.452 119.697 120.400 -0.418 0.000 2.121 96 K HA 0.043 4.364 4.320 0.002 0.000 0.203 96 K C 2.313 178.680 176.600 -0.388 0.000 1.041 96 K CA 0.509 56.536 56.287 -0.433 0.000 0.969 96 K CB 0.074 32.199 32.500 -0.624 0.000 0.799 96 K HN 0.345 nan 8.250 nan 0.000 0.456 97 H N 1.151 120.068 119.070 -0.254 0.000 2.525 97 H HA 0.129 4.686 4.556 0.001 0.000 0.275 97 H C -0.108 175.096 175.328 -0.206 0.000 0.984 97 H CA 0.545 56.432 56.048 -0.269 0.000 1.264 97 H CB 0.405 29.911 29.762 -0.427 0.000 1.432 97 H HN 0.068 nan 8.280 nan 0.000 0.549 98 K N 0.748 121.066 120.400 -0.136 0.000 3.619 98 K HA -0.133 4.188 4.320 0.002 0.000 0.275 98 K C -0.662 175.895 176.600 -0.072 0.000 0.993 98 K CA 0.256 56.467 56.287 -0.128 0.000 0.787 98 K CB -1.949 30.510 32.500 -0.067 0.000 1.431 98 K HN 0.257 nan 8.250 nan 0.000 0.451 99 I N 1.961 122.524 120.570 -0.012 0.000 2.312 99 I HA 0.220 4.391 4.170 0.002 0.000 0.290 99 I C -1.697 174.450 176.117 0.049 0.000 1.008 99 I CA -2.768 58.562 61.300 0.049 0.000 1.226 99 I CB 0.664 38.830 38.000 0.275 0.000 1.371 99 I HN -0.041 nan 8.210 nan 0.000 0.468 100 P HA 0.176 nan 4.420 nan 0.000 0.269 100 P C 1.297 178.546 177.300 -0.085 0.000 1.215 100 P CA -0.347 62.648 63.100 -0.174 0.000 0.780 100 P CB 1.242 32.693 31.700 -0.415 0.000 0.898 101 I N 1.229 121.767 120.570 -0.054 0.000 2.335 101 I HA -0.230 3.941 4.170 0.002 0.000 0.251 101 I C 2.052 178.060 176.117 -0.181 0.000 1.129 101 I CA 1.749 62.932 61.300 -0.194 0.000 1.402 101 I CB -1.068 36.787 38.000 -0.242 0.000 1.069 101 I HN 0.458 nan 8.210 nan 0.000 0.424 102 K N 0.921 121.198 120.400 -0.205 0.000 2.103 102 K HA -0.188 4.133 4.320 0.002 0.000 0.207 102 K C 2.134 178.378 176.600 -0.593 0.000 1.048 102 K CA 1.625 57.696 56.287 -0.360 0.000 0.930 102 K CB -0.491 31.835 32.500 -0.290 0.000 0.716 102 K HN 0.379 nan 8.250 nan 0.000 0.444 103 Y N -0.060 119.948 120.300 -0.486 0.000 2.314 103 Y HA -0.109 4.441 4.550 -0.000 0.000 0.293 103 Y C 1.778 177.606 175.900 -0.119 0.000 1.129 103 Y CA 0.359 58.276 58.100 -0.305 0.000 1.201 103 Y CB 0.054 38.541 38.460 0.046 0.000 0.999 103 Y HN -0.038 nan 8.280 nan 0.000 0.541 104 L N 0.068 121.333 121.223 0.070 0.000 2.201 104 L HA -0.204 4.137 4.340 0.002 0.000 0.212 104 L C 2.369 179.277 176.870 0.063 0.000 1.105 104 L CA 1.201 56.099 54.840 0.097 0.000 0.775 104 L CB -0.420 41.662 42.059 0.039 0.000 0.913 104 L HN 0.302 nan 8.230 nan 0.000 0.440 105 E N 0.773 120.934 120.200 -0.065 0.000 2.047 105 E HA -0.200 4.151 4.350 0.002 0.000 0.191 105 E C 2.258 178.901 176.600 0.072 0.000 0.987 105 E CA 1.241 57.616 56.400 -0.041 0.000 0.799 105 E CB -0.131 29.491 29.700 -0.130 0.000 0.752 105 E HN 0.477 nan 8.360 nan 0.000 0.449 106 F N 0.667 120.596 119.950 -0.035 0.000 2.102 106 F HA -0.178 4.347 4.527 -0.003 0.000 0.298 106 F C 2.580 178.376 175.800 -0.006 0.000 1.105 106 F CA 0.383 58.288 58.000 -0.158 0.000 1.239 106 F CB -0.144 38.551 39.000 -0.509 0.000 0.991 106 F HN 0.119 nan 8.300 nan 0.000 0.474 107 I N -0.433 120.275 120.570 0.230 0.000 2.394 107 I HA -0.284 3.887 4.170 0.002 0.000 0.251 107 I C 2.312 178.514 176.117 0.142 0.000 1.136 107 I CA 1.033 62.436 61.300 0.172 0.000 1.425 107 I CB -0.138 37.968 38.000 0.177 0.000 1.079 107 I HN 0.041 nan 8.210 nan 0.000 0.425 108 S N 0.681 116.468 115.700 0.146 0.000 2.359 108 S HA -0.192 4.279 4.470 0.002 0.000 0.224 108 S C 1.814 176.504 174.600 0.149 0.000 1.035 108 S CA 1.314 59.592 58.200 0.130 0.000 1.018 108 S CB -0.280 62.996 63.200 0.127 0.000 0.876 108 S HN 0.473 nan 8.310 nan 0.000 0.448 109 E N 1.546 121.850 120.200 0.173 0.000 2.085 109 E HA -0.102 4.249 4.350 0.002 0.000 0.194 109 E C 2.350 179.064 176.600 0.190 0.000 0.994 109 E CA 1.218 57.731 56.400 0.188 0.000 0.801 109 E CB -0.571 29.259 29.700 0.217 0.000 0.743 109 E HN 0.505 nan 8.360 nan 0.000 0.453 110 A N 1.040 123.956 122.820 0.160 0.000 1.930 110 A HA -0.124 4.197 4.320 0.002 0.000 0.217 110 A C 2.344 180.010 177.584 0.136 0.000 1.175 110 A CA 0.987 53.093 52.037 0.115 0.000 0.627 110 A CB -0.602 18.435 19.000 0.060 0.000 0.815 110 A HN 0.171 nan 8.150 nan 0.000 0.443 111 I N -0.450 120.197 120.570 0.129 0.000 2.179 111 I HA -0.271 3.900 4.170 0.002 0.000 0.242 111 I C 2.301 178.498 176.117 0.133 0.000 1.088 111 I CA 1.425 62.801 61.300 0.126 0.000 1.357 111 I CB -0.359 37.718 38.000 0.128 0.000 1.051 111 I HN 0.291 nan 8.210 nan 0.000 0.409 112 I N -0.011 120.669 120.570 0.183 0.000 2.179 112 I HA -0.348 3.823 4.170 0.002 0.000 0.242 112 I C 2.662 178.925 176.117 0.243 0.000 1.088 112 I CA 1.671 63.120 61.300 0.248 0.000 1.357 112 I CB -0.585 37.591 38.000 0.293 0.000 1.051 112 I HN 0.262 nan 8.210 nan 0.000 0.409 113 H N 0.497 119.650 119.070 0.138 0.000 2.289 113 H HA -0.191 4.365 4.556 -0.000 0.000 0.296 113 H C 2.184 177.574 175.328 0.102 0.000 1.091 113 H CA 2.445 58.569 56.048 0.126 0.000 1.274 113 H CB -0.046 29.764 29.762 0.081 0.000 1.364 113 H HN 0.054 nan 8.280 nan 0.000 0.490 114 V N 0.628 120.667 119.914 0.209 0.000 2.358 114 V HA -0.232 3.889 4.120 0.002 0.000 0.246 114 V C 2.678 178.763 176.094 -0.013 0.000 1.047 114 V CA 1.716 64.071 62.300 0.092 0.000 1.035 114 V CB -0.562 31.309 31.823 0.079 0.000 0.658 114 V HN 0.447 nan 8.190 nan 0.000 0.452 115 L N -0.447 120.740 121.223 -0.059 0.000 2.127 115 L HA -0.230 4.111 4.340 0.002 0.000 0.211 115 L C 2.547 179.263 176.870 -0.257 0.000 1.089 115 L CA 2.010 56.699 54.840 -0.251 0.000 0.757 115 L CB -0.693 40.869 42.059 -0.829 0.000 0.899 115 L HN 0.491 nan 8.230 nan 0.000 0.434 116 H N -0.681 118.289 119.070 -0.168 0.000 2.403 116 H HA -0.062 4.498 4.556 0.007 0.000 0.298 116 H C 2.403 177.703 175.328 -0.047 0.000 1.059 116 H CA 1.482 57.581 56.048 0.085 0.000 1.363 116 H CB 0.252 30.102 29.762 0.147 0.000 1.410 116 H HN 0.093 nan 8.280 nan 0.000 0.528 117 S N 0.108 115.724 115.700 -0.141 0.000 2.356 117 S HA -0.110 4.361 4.470 0.002 0.000 0.223 117 S C 2.021 176.464 174.600 -0.261 0.000 1.032 117 S CA 1.480 59.556 58.200 -0.208 0.000 1.005 117 S CB -0.053 63.060 63.200 -0.146 0.000 0.867 117 S HN 0.481 nan 8.310 nan 0.000 0.449 118 R N -0.142 120.165 120.500 -0.322 0.000 2.173 118 R HA 0.126 4.467 4.340 0.002 0.000 0.208 118 R C 0.403 176.253 176.300 -0.751 0.000 1.035 118 R CA 0.776 56.537 56.100 -0.565 0.000 1.004 118 R CB 0.058 29.943 30.300 -0.693 0.000 0.917 118 R HN 0.472 nan 8.270 nan 0.000 0.462 119 H N -0.437 118.584 119.070 -0.082 0.000 2.651 119 H HA 0.170 4.726 4.556 0.001 0.000 0.241 119 H C -1.871 173.474 175.328 0.027 0.000 1.225 119 H CA -1.406 54.628 56.048 -0.024 0.000 0.942 119 H CB 0.791 30.548 29.762 -0.008 0.000 1.996 119 H HN 0.070 nan 8.280 nan 0.000 0.600 120 P HA -0.203 nan 4.420 nan 0.000 0.218 120 P C 1.784 179.139 177.300 0.091 0.000 1.154 120 P CA 1.810 64.896 63.100 -0.023 0.000 0.872 120 P CB -0.159 31.440 31.700 -0.167 0.000 0.790 121 G N -0.699 108.153 108.800 0.087 0.000 2.509 121 G HA2 -0.141 3.820 3.960 0.002 0.000 0.218 121 G HA3 -0.141 3.820 3.960 0.002 0.000 0.218 121 G C 1.031 176.017 174.900 0.144 0.000 1.124 121 G CA 0.539 45.697 45.100 0.096 0.000 0.776 121 G HN 0.282 nan 8.290 nan 0.000 0.547 122 D N -1.044 119.486 120.400 0.217 0.000 2.479 122 D HA 0.131 4.772 4.640 0.002 0.000 0.218 122 D C -0.607 175.911 176.300 0.364 0.000 1.177 122 D CA -0.356 53.806 54.000 0.270 0.000 0.830 122 D CB 0.587 41.582 40.800 0.325 0.000 1.014 122 D HN 0.240 nan 8.370 nan 0.000 0.503 123 F N 1.666 121.697 119.950 0.134 0.000 2.577 123 F HA 0.377 4.907 4.527 0.004 0.000 0.342 123 F C 0.748 176.643 175.800 0.159 0.000 1.479 123 F CA -0.753 57.339 58.000 0.153 0.000 1.110 123 F CB 0.511 39.626 39.000 0.192 0.000 1.306 123 F HN -0.215 nan 8.300 nan 0.000 0.554 124 G N 0.483 109.307 108.800 0.041 0.000 2.570 124 G HA2 0.352 4.313 3.960 0.002 0.000 0.276 124 G HA3 0.352 4.313 3.960 0.002 0.000 0.276 124 G C 1.069 175.873 174.900 -0.160 0.000 1.346 124 G CA -0.011 45.081 45.100 -0.013 0.000 1.034 124 G HN 0.521 nan 8.290 nan 0.000 0.512 125 A N -0.272 122.481 122.820 -0.112 0.000 1.940 125 A HA -0.102 4.219 4.320 0.002 0.000 0.219 125 A C 2.048 179.530 177.584 -0.170 0.000 1.176 125 A CA 2.374 54.324 52.037 -0.147 0.000 0.631 125 A CB -0.559 18.390 19.000 -0.085 0.000 0.814 125 A HN 0.693 nan 8.150 nan 0.000 0.446 126 D N 0.480 120.802 120.400 -0.130 0.000 2.097 126 D HA -0.025 4.616 4.640 0.002 0.000 0.197 126 D C 1.885 178.098 176.300 -0.145 0.000 0.984 126 D CA 1.529 55.462 54.000 -0.113 0.000 0.826 126 D CB -0.920 39.836 40.800 -0.075 0.000 0.973 126 D HN 0.378 nan 8.370 nan 0.000 0.460 127 A N 0.410 123.125 122.820 -0.176 0.000 1.930 127 A HA -0.214 4.107 4.320 0.002 0.000 0.217 127 A C 2.298 179.625 177.584 -0.428 0.000 1.175 127 A CA 1.729 53.655 52.037 -0.185 0.000 0.627 127 A CB -0.872 18.071 19.000 -0.096 0.000 0.815 127 A HN 0.327 nan 8.150 nan 0.000 0.443 128 Q N -0.650 118.699 119.800 -0.753 0.000 2.084 128 Q HA -0.131 4.210 4.340 0.002 0.000 0.202 128 Q C 2.075 177.927 176.000 -0.246 0.000 0.978 128 Q CA 1.568 56.949 55.803 -0.703 0.000 0.844 128 Q CB -0.468 27.940 28.738 -0.549 0.000 0.898 128 Q HN 0.613 nan 8.270 nan 0.000 0.426 129 G N 0.190 108.870 108.800 -0.200 0.000 2.418 129 G HA2 -0.253 3.707 3.960 0.002 0.000 0.217 129 G HA3 -0.253 3.707 3.960 0.002 0.000 0.217 129 G C 1.442 176.278 174.900 -0.107 0.000 1.158 129 G CA 0.880 45.908 45.100 -0.120 0.000 0.771 129 G HN 0.490 nan 8.290 nan 0.000 0.545 130 A N 0.386 123.135 122.820 -0.117 0.000 1.883 130 A HA -0.076 4.245 4.320 0.002 0.000 0.217 130 A C 2.349 179.873 177.584 -0.100 0.000 1.186 130 A CA 2.425 54.384 52.037 -0.129 0.000 0.624 130 A CB -0.415 18.519 19.000 -0.110 0.000 0.822 130 A HN 0.401 nan 8.150 nan 0.000 0.444 131 M N 0.280 119.884 119.600 0.007 0.000 2.117 131 M HA -0.120 4.361 4.480 0.002 0.000 0.262 131 M C 1.678 178.017 176.300 0.063 0.000 1.065 131 M CA 2.217 57.582 55.300 0.108 0.000 1.114 131 M CB -0.754 32.060 32.600 0.357 0.000 1.361 131 M HN 0.510 nan 8.290 nan 0.000 0.408 132 N N -0.204 118.521 118.700 0.041 0.000 2.244 132 N HA -0.135 4.606 4.740 0.002 0.000 0.183 132 N C 1.434 176.940 175.510 -0.007 0.000 1.016 132 N CA 1.418 54.487 53.050 0.031 0.000 0.866 132 N CB -0.015 38.481 38.487 0.014 0.000 0.980 132 N HN 0.424 nan 8.380 nan 0.000 0.430 133 K N -0.219 120.144 120.400 -0.061 0.000 2.025 133 K HA -0.023 4.297 4.320 0.002 0.000 0.207 133 K C 2.008 178.548 176.600 -0.100 0.000 1.049 133 K CA 1.216 57.444 56.287 -0.099 0.000 0.933 133 K CB -0.230 32.169 32.500 -0.170 0.000 0.714 133 K HN 0.249 nan 8.250 nan 0.000 0.438 134 A N 1.505 124.241 122.820 -0.140 0.000 1.933 134 A HA -0.111 4.210 4.320 0.002 0.000 0.218 134 A C 2.134 179.757 177.584 0.066 0.000 1.175 134 A CA 1.189 53.173 52.037 -0.088 0.000 0.628 134 A CB -0.567 18.375 19.000 -0.097 0.000 0.814 134 A HN 0.144 nan 8.150 nan 0.000 0.444 135 L N -0.915 120.340 121.223 0.054 0.000 2.093 135 L HA -0.167 4.174 4.340 0.002 0.000 0.208 135 L C 2.564 179.528 176.870 0.158 0.000 1.085 135 L CA 1.434 56.339 54.840 0.109 0.000 0.755 135 L CB -0.573 41.531 42.059 0.076 0.000 0.904 135 L HN 0.454 nan 8.230 nan 0.000 0.435 136 E N 0.100 120.350 120.200 0.083 0.000 2.077 136 E HA -0.262 4.089 4.350 0.002 0.000 0.193 136 E C 2.114 178.750 176.600 0.060 0.000 0.989 136 E CA 1.113 57.544 56.400 0.052 0.000 0.800 136 E CB -0.154 29.555 29.700 0.015 0.000 0.746 136 E HN 0.237 nan 8.360 nan 0.000 0.452 137 L N 0.713 121.988 121.223 0.086 0.000 2.042 137 L HA -0.182 4.159 4.340 0.002 0.000 0.210 137 L C 2.115 179.081 176.870 0.160 0.000 1.076 137 L CA 1.598 56.517 54.840 0.130 0.000 0.749 137 L CB -0.582 41.586 42.059 0.182 0.000 0.893 137 L HN 0.127 nan 8.230 nan 0.000 0.432 138 F N 0.179 120.133 119.950 0.008 0.000 2.091 138 F HA -0.274 4.253 4.527 -0.001 0.000 0.299 138 F C 2.557 178.282 175.800 -0.124 0.000 1.103 138 F CA 1.822 59.749 58.000 -0.122 0.000 1.228 138 F CB -0.225 38.702 39.000 -0.120 0.000 0.984 138 F HN -0.003 nan 8.300 nan 0.000 0.477 139 R N 0.471 120.867 120.500 -0.174 0.000 2.073 139 R HA -0.190 4.151 4.340 0.002 0.000 0.234 139 R C 2.429 178.564 176.300 -0.275 0.000 1.134 139 R CA 1.787 57.705 56.100 -0.303 0.000 0.952 139 R CB -0.534 29.701 30.300 -0.108 0.000 0.850 139 R HN 0.350 nan 8.270 nan 0.000 0.433 140 K N 0.798 121.115 120.400 -0.139 0.000 2.057 140 K HA -0.169 4.152 4.320 0.002 0.000 0.207 140 K C 1.184 177.717 176.600 -0.111 0.000 1.049 140 K CA 1.973 58.200 56.287 -0.099 0.000 0.931 140 K CB 0.018 32.496 32.500 -0.037 0.000 0.714 140 K HN -0.006 nan 8.250 nan 0.000 0.440 141 D N 0.841 121.182 120.400 -0.098 0.000 2.183 141 D HA -0.090 4.551 4.640 0.002 0.000 0.203 141 D C 1.945 178.148 176.300 -0.161 0.000 0.969 141 D CA 0.666 54.629 54.000 -0.062 0.000 0.842 141 D CB 0.042 40.886 40.800 0.074 0.000 0.957 141 D HN 0.212 nan 8.370 nan 0.000 0.484 142 I N 1.118 121.485 120.570 -0.339 0.000 2.252 142 I HA -0.163 4.008 4.170 0.002 0.000 0.245 142 I C 2.381 178.287 176.117 -0.353 0.000 1.102 142 I CA 0.602 61.663 61.300 -0.400 0.000 1.385 142 I CB -1.049 36.530 38.000 -0.702 0.000 1.064 142 I HN -0.112 nan 8.210 nan 0.000 0.414 143 A N 0.936 123.536 122.820 -0.367 0.000 1.978 143 A HA -0.162 4.159 4.320 0.002 0.000 0.220 143 A C 2.534 180.077 177.584 -0.068 0.000 1.170 143 A CA 1.984 53.864 52.037 -0.262 0.000 0.636 143 A CB -0.615 18.264 19.000 -0.201 0.000 0.810 143 A HN 0.434 nan 8.150 nan 0.000 0.448 144 A N -0.888 121.899 122.820 -0.055 0.000 1.929 144 A HA -0.030 4.291 4.320 0.002 0.000 0.216 144 A C 2.051 179.661 177.584 0.044 0.000 1.176 144 A CA 1.950 53.988 52.037 0.001 0.000 0.628 144 A CB -0.256 18.741 19.000 -0.005 0.000 0.816 144 A HN 0.356 nan 8.150 nan 0.000 0.444 145 K N -1.009 119.424 120.400 0.055 0.000 2.062 145 K HA 0.046 4.367 4.320 0.002 0.000 0.205 145 K C 1.610 178.322 176.600 0.187 0.000 1.051 145 K CA 1.185 57.532 56.287 0.100 0.000 0.941 145 K CB -0.652 31.902 32.500 0.090 0.000 0.719 145 K HN 0.664 nan 8.250 nan 0.000 0.440 146 Y N 1.097 121.391 120.300 -0.009 0.000 2.128 146 Y HA -0.315 4.237 4.550 0.003 0.000 0.284 146 Y C 2.397 178.340 175.900 0.072 0.000 1.154 146 Y CA 1.487 59.611 58.100 0.040 0.000 1.149 146 Y CB 0.014 38.477 38.460 0.006 0.000 0.976 146 Y HN 0.053 nan 8.280 nan 0.000 0.505 147 K N 0.788 121.305 120.400 0.194 0.000 2.032 147 K HA -0.305 4.016 4.320 0.002 0.000 0.209 147 K C 2.068 178.714 176.600 0.077 0.000 1.048 147 K CA 1.995 58.346 56.287 0.106 0.000 0.927 147 K CB -0.285 32.253 32.500 0.063 0.000 0.712 147 K HN 0.379 nan 8.250 nan 0.000 0.441 148 E N 0.596 120.842 120.200 0.076 0.000 2.070 148 E HA -0.214 4.137 4.350 0.002 0.000 0.197 148 E C 2.013 178.648 176.600 0.060 0.000 1.004 148 E CA 1.427 57.860 56.400 0.055 0.000 0.805 148 E CB -0.099 29.633 29.700 0.052 0.000 0.744 148 E HN 0.380 nan 8.360 nan 0.000 0.451 149 L N -0.634 120.649 121.223 0.099 0.000 2.376 149 L HA 0.048 4.389 4.340 0.002 0.000 0.219 149 L C 1.445 178.371 176.870 0.094 0.000 1.133 149 L CA 0.585 55.506 54.840 0.135 0.000 0.816 149 L CB -0.085 42.093 42.059 0.199 0.000 0.933 149 L HN 0.494 nan 8.230 nan 0.000 0.449 150 G N -0.926 107.897 108.800 0.038 0.000 2.165 150 G HA2 -0.305 3.656 3.960 0.002 0.000 0.226 150 G HA3 -0.305 3.656 3.960 0.002 0.000 0.226 150 G C 0.090 174.816 174.900 -0.289 0.000 1.035 150 G CA -0.036 44.995 45.100 -0.116 0.000 0.744 150 G HN 0.432 nan 8.290 nan 0.000 0.501 151 Y N -1.006 119.249 120.300 -0.075 0.000 2.500 151 Y HA 0.336 4.887 4.550 0.001 0.000 0.246 151 Y C 1.422 177.328 175.900 0.010 0.000 1.146 151 Y CA -0.018 58.020 58.100 -0.102 0.000 1.230 151 Y CB 0.495 38.781 38.460 -0.289 0.000 1.214 151 Y HN 0.364 nan 8.280 nan 0.000 0.526 152 Q N 2.459 122.384 119.800 0.208 0.000 3.970 152 Q HA 0.047 4.388 4.340 0.002 0.000 0.367 152 Q C 0.754 176.869 176.000 0.192 0.000 1.189 152 Q CA 1.273 57.206 55.803 0.216 0.000 1.212 152 Q CB -0.993 27.805 28.738 0.101 0.000 1.037 152 Q HN 0.628 nan 8.270 nan 0.000 0.474 153 G N 0.000 108.988 108.800 0.313 0.000 5.446 153 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 153 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 153 G CA 0.000 45.204 45.100 0.174 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925