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 3kcr_1_I DATA FIRST_RESID 1 DATA SEQUENCE AKKVQAYVKL QVAAGMANPS PPVGPALGQQ GVNIMEFCKA FNAKTDSIEK DATA SEQUENCE GLPIPVVITV YADRSFTFVT KTPPAAVLLK KAAGIKSGSG KPNKDKVGKI DATA SEQUENCE SRAQLQEIAQ TKAADMTGAD IEAMTRSIEG TARSMGLVVE D 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1 A CB 0.000 19.019 19.000 0.032 0.000 0.831 2 K N 0.681 121.091 120.400 0.018 0.000 2.488 2 K HA 0.540 4.860 4.320 -0.000 0.000 0.255 2 K C -0.652 175.955 176.600 0.011 0.000 1.036 2 K CA 0.063 56.357 56.287 0.012 0.000 0.990 2 K CB 0.260 32.767 32.500 0.011 0.000 1.304 2 K HN 0.737 nan 8.250 nan 0.000 0.505 3 K N -0.845 119.559 120.400 0.007 0.000 3.062 3 K HA 0.279 4.599 4.320 -0.000 0.000 0.214 3 K C -1.155 175.444 176.600 -0.002 0.000 1.349 3 K CA -0.322 55.966 56.287 0.002 0.000 0.805 3 K CB -0.285 32.215 32.500 -0.000 0.000 1.242 3 K HN 0.182 nan 8.250 nan 0.000 0.527 4 V N 0.444 120.357 119.914 -0.001 0.000 3.206 4 V HA 0.250 4.369 4.120 -0.000 0.000 0.305 4 V C -0.533 175.559 176.094 -0.003 0.000 1.257 4 V CA -1.149 61.148 62.300 -0.005 0.000 1.057 4 V CB 2.192 34.012 31.823 -0.006 0.000 1.075 4 V HN 0.480 nan 8.190 nan 0.000 0.443 5 Q N 1.460 121.255 119.800 -0.009 0.000 2.369 5 Q HA 0.495 4.835 4.340 -0.000 0.000 0.295 5 Q C 0.110 176.112 176.000 0.003 0.000 1.075 5 Q CA 1.264 57.061 55.803 -0.011 0.000 0.941 5 Q CB 0.252 28.980 28.738 -0.017 0.000 1.260 5 Q HN 1.706 nan 8.270 nan 0.000 0.417 6 A N 2.429 125.257 122.820 0.013 0.000 2.431 6 A HA 0.142 4.462 4.320 -0.000 0.000 0.685 6 A C -1.168 176.489 177.584 0.123 0.000 0.139 6 A CA -0.421 51.646 52.037 0.050 0.000 0.034 6 A CB -1.706 17.314 19.000 0.034 0.000 3.967 6 A HN 1.148 nan 8.150 nan 0.000 0.547 7 Y N -0.405 119.853 120.300 -0.071 0.000 2.642 7 Y HA -0.047 4.503 4.550 -0.000 0.000 0.036 7 Y C 0.404 176.266 175.900 -0.063 0.000 1.839 7 Y CA 1.289 59.345 58.100 -0.073 0.000 1.317 7 Y CB -0.644 37.782 38.460 -0.057 0.000 1.971 7 Y HN 2.131 nan 8.280 nan 0.000 0.275 8 V N 3.313 123.103 119.914 -0.206 0.000 3.134 8 V HA 0.720 4.840 4.120 -0.000 0.000 0.313 8 V C 0.072 176.126 176.094 -0.065 0.000 1.069 8 V CA -0.702 61.527 62.300 -0.119 0.000 1.048 8 V CB 1.953 33.668 31.823 -0.180 0.000 1.119 8 V HN 0.703 nan 8.190 nan 0.000 0.461 9 K N 1.726 122.113 120.400 -0.022 0.000 2.513 9 K HA 0.765 5.085 4.320 -0.000 0.000 0.251 9 K C -1.885 174.708 176.600 -0.011 0.000 0.939 9 K CA -0.694 55.592 56.287 -0.002 0.000 0.793 9 K CB 1.809 34.330 32.500 0.036 0.000 1.241 9 K HN 0.854 nan 8.250 nan 0.000 0.431 10 L N -0.131 121.089 121.223 -0.005 0.000 2.653 10 L HA 0.435 4.775 4.340 -0.000 0.000 0.257 10 L C -1.482 175.402 176.870 0.023 0.000 0.969 10 L CA -0.841 53.994 54.840 -0.008 0.000 0.869 10 L CB 1.827 43.857 42.059 -0.049 0.000 1.439 10 L HN 0.488 nan 8.230 nan 0.000 0.414 11 Q N 1.341 121.158 119.800 0.028 0.000 2.431 11 Q HA 0.636 4.976 4.340 -0.000 0.000 0.249 11 Q C -1.051 174.988 176.000 0.065 0.000 1.025 11 Q CA -0.557 55.277 55.803 0.050 0.000 0.835 11 Q CB 2.594 31.356 28.738 0.040 0.000 1.207 11 Q HN 0.603 nan 8.270 nan 0.000 0.490 12 V N 1.650 121.629 119.914 0.108 0.000 2.630 12 V HA 0.704 4.824 4.120 -0.000 0.000 0.305 12 V C -0.309 175.891 176.094 0.177 0.000 1.046 12 V CA -0.551 61.841 62.300 0.153 0.000 0.934 12 V CB 1.677 33.643 31.823 0.238 0.000 1.003 12 V HN 0.861 nan 8.190 nan 0.000 0.451 13 A N 4.511 127.435 122.820 0.174 0.000 2.520 13 A HA 0.562 4.882 4.320 -0.000 0.000 0.235 13 A C 1.011 178.707 177.584 0.186 0.000 1.065 13 A CA 0.522 52.650 52.037 0.152 0.000 0.764 13 A CB 0.532 19.611 19.000 0.131 0.000 1.002 13 A HN 1.836 nan 8.150 nan 0.000 0.502 14 A N 1.506 124.374 122.820 0.080 0.000 2.390 14 A HA 0.456 4.776 4.320 -0.000 0.000 0.232 14 A C 1.625 179.183 177.584 -0.043 0.000 1.233 14 A CA 0.900 52.925 52.037 -0.019 0.000 0.907 14 A CB -0.249 18.733 19.000 -0.031 0.000 0.967 14 A HN 1.210 nan 8.150 nan 0.000 0.512 15 G N -0.487 108.325 108.800 0.019 0.000 2.545 15 G HA2 0.373 4.333 3.960 -0.000 0.000 0.212 15 G HA3 0.373 4.333 3.960 -0.000 0.000 0.212 15 G C 0.592 175.510 174.900 0.029 0.000 1.144 15 G CA 1.112 46.219 45.100 0.012 0.000 0.813 15 G HN 0.553 nan 8.290 nan 0.000 0.531 16 M N -0.842 118.813 119.600 0.092 0.000 2.773 16 M HA 0.757 5.237 4.480 -0.000 0.000 0.270 16 M C -1.807 174.643 176.300 0.249 0.000 1.238 16 M CA -1.685 53.689 55.300 0.123 0.000 0.832 16 M CB 1.078 33.732 32.600 0.089 0.000 1.672 16 M HN 0.130 nan 8.290 nan 0.000 0.480 17 A N 2.335 125.298 122.820 0.238 0.000 2.328 17 A HA 0.696 5.016 4.320 -0.000 0.000 0.284 17 A C -0.065 177.673 177.584 0.257 0.000 1.160 17 A CA -0.045 52.164 52.037 0.286 0.000 0.818 17 A CB -0.300 18.845 19.000 0.241 0.000 1.087 17 A HN 1.043 nan 8.150 nan 0.000 0.504 18 N N 0.451 119.340 118.700 0.314 0.000 2.929 18 N HA -0.081 4.659 4.740 -0.000 0.000 0.249 18 N C -2.884 172.639 175.510 0.022 0.000 1.095 18 N CA 0.396 53.476 53.050 0.050 0.000 0.670 18 N CB -1.628 36.847 38.487 -0.019 0.000 0.968 18 N HN 0.593 nan 8.380 nan 0.000 0.564 19 P HA 0.328 nan 4.420 nan 0.000 0.297 19 P C 0.659 177.946 177.300 -0.022 0.000 1.342 19 P CA -0.259 62.854 63.100 0.021 0.000 0.801 19 P CB 1.336 33.068 31.700 0.053 0.000 0.920 20 S N 4.644 120.324 115.700 -0.033 0.000 2.368 20 S HA -0.061 4.409 4.470 -0.000 0.000 0.225 20 S C -0.620 173.950 174.600 -0.049 0.000 1.030 20 S CA 1.465 59.634 58.200 -0.053 0.000 0.999 20 S CB -1.462 61.711 63.200 -0.045 0.000 0.844 20 S HN 0.560 nan 8.310 nan 0.000 0.459 21 P HA 0.078 nan 4.420 nan 0.000 0.227 21 P C -1.575 175.706 177.300 -0.030 0.000 1.161 21 P CA 0.912 63.995 63.100 -0.028 0.000 0.788 21 P CB -0.971 30.719 31.700 -0.016 0.000 0.822 22 P HA 0.021 nan 4.420 nan 0.000 0.217 22 P C 1.537 178.791 177.300 -0.076 0.000 1.153 22 P CA 0.728 63.807 63.100 -0.035 0.000 0.843 22 P CB 0.051 31.745 31.700 -0.009 0.000 0.794 23 V N -0.660 119.193 119.914 -0.101 0.000 5.409 23 V HA 0.514 4.634 4.120 -0.000 0.000 0.160 23 V C 1.745 177.740 176.094 -0.166 0.000 1.399 23 V CA 0.686 62.876 62.300 -0.184 0.000 1.277 23 V CB -0.861 30.811 31.823 -0.252 0.000 1.731 23 V HN 0.426 nan 8.190 nan 0.000 0.376 24 G N 0.087 108.784 108.800 -0.172 0.000 2.514 24 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.265 24 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.265 24 G C -1.433 173.369 174.900 -0.163 0.000 1.150 24 G CA 0.219 45.236 45.100 -0.138 0.000 0.959 24 G HN 0.475 nan 8.290 nan 0.000 0.556 25 P HA -0.014 nan 4.420 nan 0.000 0.218 25 P C 2.225 179.429 177.300 -0.160 0.000 1.146 25 P CA 3.058 66.082 63.100 -0.127 0.000 0.820 25 P CB -0.423 31.223 31.700 -0.090 0.000 0.778 26 A N -0.234 122.474 122.820 -0.186 0.000 1.870 26 A HA -0.254 4.065 4.320 -0.000 0.000 0.219 26 A C 2.108 179.514 177.584 -0.297 0.000 1.224 26 A CA 2.210 54.113 52.037 -0.224 0.000 0.650 26 A CB -1.621 17.220 19.000 -0.266 0.000 0.836 26 A HN 0.192 nan 8.150 nan 0.000 0.454 27 L N -1.053 119.929 121.223 -0.401 0.000 2.240 27 L HA 0.017 4.357 4.340 -0.000 0.000 0.211 27 L C 2.758 179.413 176.870 -0.358 0.000 1.106 27 L CA 0.688 55.240 54.840 -0.479 0.000 0.793 27 L CB -0.905 40.743 42.059 -0.685 0.000 0.927 27 L HN 0.502 nan 8.230 nan 0.000 0.446 28 G N -0.176 108.459 108.800 -0.275 0.000 2.462 28 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 28 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 28 G C 1.528 176.339 174.900 -0.149 0.000 1.121 28 G CA 0.452 45.437 45.100 -0.192 0.000 0.758 28 G HN 0.406 nan 8.290 nan 0.000 0.559 29 Q N -0.244 119.468 119.800 -0.147 0.000 2.046 29 Q HA -0.075 4.264 4.340 -0.000 0.000 0.200 29 Q C 2.734 178.690 176.000 -0.072 0.000 0.975 29 Q CA 1.298 57.047 55.803 -0.089 0.000 0.836 29 Q CB -0.174 28.524 28.738 -0.067 0.000 0.896 29 Q HN 0.551 nan 8.270 nan 0.000 0.428 30 Q N -0.690 119.013 119.800 -0.162 0.000 2.291 30 Q HA -0.082 4.258 4.340 -0.000 0.000 0.206 30 Q C 1.104 177.011 176.000 -0.155 0.000 0.976 30 Q CA 0.817 56.512 55.803 -0.180 0.000 0.875 30 Q CB 0.066 28.557 28.738 -0.412 0.000 0.927 30 Q HN 0.614 nan 8.270 nan 0.000 0.450 31 G N 0.214 108.910 108.800 -0.174 0.000 2.179 31 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.260 31 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.260 31 G C 0.171 174.931 174.900 -0.232 0.000 0.977 31 G CA 0.139 45.151 45.100 -0.147 0.000 0.641 31 G HN 0.227 nan 8.290 nan 0.000 0.533 32 V N 1.391 121.062 119.914 -0.405 0.000 2.488 32 V HA 0.321 4.441 4.120 -0.000 0.000 0.277 32 V C 0.846 176.688 176.094 -0.420 0.000 1.046 32 V CA -0.082 61.845 62.300 -0.622 0.000 0.986 32 V CB 0.932 32.149 31.823 -1.011 0.000 0.989 32 V HN 0.484 nan 8.190 nan 0.000 0.475 33 N N 3.493 122.023 118.700 -0.282 0.000 2.405 33 N HA 0.421 5.161 4.740 -0.000 0.000 0.269 33 N C 0.976 176.391 175.510 -0.159 0.000 1.249 33 N CA -0.699 52.248 53.050 -0.172 0.000 0.974 33 N CB 0.974 39.418 38.487 -0.072 0.000 1.204 33 N HN 0.743 nan 8.380 nan 0.000 0.565 34 I N -2.762 117.749 120.570 -0.098 0.000 3.875 34 I HA 0.231 4.401 4.170 -0.000 0.000 0.329 34 I C 0.242 176.392 176.117 0.055 0.000 1.295 34 I CA 0.429 61.696 61.300 -0.054 0.000 1.129 34 I CB 0.159 38.116 38.000 -0.072 0.000 1.008 34 I HN 0.321 nan 8.210 nan 0.000 0.413 35 M N 0.021 119.653 119.600 0.054 0.000 2.289 35 M HA 0.266 4.745 4.480 -0.000 0.000 0.335 35 M C 1.263 177.632 176.300 0.115 0.000 0.961 35 M CA 0.336 55.685 55.300 0.082 0.000 1.018 35 M CB -0.047 32.587 32.600 0.056 0.000 1.678 35 M HN 0.239 nan 8.290 nan 0.000 0.589 36 E N -0.663 119.608 120.200 0.118 0.000 2.442 36 E HA 0.049 4.399 4.350 -0.000 0.000 0.195 36 E C 0.598 177.356 176.600 0.264 0.000 1.030 36 E CA 0.460 56.994 56.400 0.223 0.000 0.869 36 E CB 0.328 30.142 29.700 0.190 0.000 0.857 36 E HN 0.218 nan 8.360 nan 0.000 0.505 37 F N -0.545 119.348 119.950 -0.095 0.000 2.660 37 F HA 0.125 4.652 4.527 -0.000 0.000 0.302 37 F C 0.688 176.501 175.800 0.021 0.000 1.103 37 F CA -0.094 57.777 58.000 -0.215 0.000 1.340 37 F CB 0.452 39.177 39.000 -0.458 0.000 1.048 37 F HN -0.035 nan 8.300 nan 0.000 0.551 38 C N -1.222 118.181 119.300 0.172 0.000 3.911 38 C HA 0.129 4.589 4.460 -0.000 0.000 0.318 38 C C 2.240 177.310 174.990 0.132 0.000 1.643 38 C CA -0.607 58.496 59.018 0.141 0.000 1.845 38 C CB -0.636 27.170 27.740 0.109 0.000 2.981 38 C HN 0.425 nan 8.230 nan 0.000 0.656 39 K N 2.267 122.767 120.400 0.168 0.000 2.025 39 K HA 0.010 4.330 4.320 -0.000 0.000 0.207 39 K C 1.289 177.979 176.600 0.151 0.000 1.049 39 K CA 2.147 58.531 56.287 0.161 0.000 0.933 39 K CB -0.043 32.584 32.500 0.212 0.000 0.714 39 K HN 0.386 nan 8.250 nan 0.000 0.438 40 A N -0.954 121.990 122.820 0.208 0.000 2.699 40 A HA 0.155 4.475 4.320 -0.000 0.000 0.242 40 A C 0.884 178.627 177.584 0.264 0.000 1.142 40 A CA -0.513 51.636 52.037 0.187 0.000 1.008 40 A CB -0.518 18.589 19.000 0.178 0.000 1.232 40 A HN 0.369 nan 8.150 nan 0.000 0.574 41 F N 2.202 122.189 119.950 0.062 0.000 2.031 41 F HA -0.167 4.360 4.527 -0.000 0.000 0.295 41 F C 1.613 177.341 175.800 -0.119 0.000 1.133 41 F CA 2.616 60.524 58.000 -0.153 0.000 1.188 41 F CB -0.522 38.014 39.000 -0.774 0.000 0.974 41 F HN 0.312 nan 8.300 nan 0.000 0.473 42 N N 0.297 118.849 118.700 -0.246 0.000 2.430 42 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 42 N C 1.825 177.230 175.510 -0.174 0.000 1.032 42 N CA 0.786 53.682 53.050 -0.257 0.000 0.893 42 N CB -0.282 38.172 38.487 -0.055 0.000 0.957 42 N HN 0.447 nan 8.380 nan 0.000 0.442 43 A N 2.041 124.807 122.820 -0.091 0.000 1.841 43 A HA -0.184 4.136 4.320 -0.000 0.000 0.214 43 A C 1.980 179.510 177.584 -0.089 0.000 1.195 43 A CA 1.532 53.535 52.037 -0.057 0.000 0.611 43 A CB -0.301 18.696 19.000 -0.006 0.000 0.835 43 A HN 0.435 nan 8.150 nan 0.000 0.443 44 K N -0.552 119.790 120.400 -0.097 0.000 2.393 44 K HA 0.042 4.361 4.320 -0.000 0.000 0.193 44 K C 1.111 177.613 176.600 -0.163 0.000 1.026 44 K CA 1.187 57.413 56.287 -0.103 0.000 1.064 44 K CB -0.196 32.258 32.500 -0.077 0.000 0.833 44 K HN 0.435 nan 8.250 nan 0.000 0.521 45 T N -2.499 111.868 114.554 -0.311 0.000 3.069 45 T HA 0.111 4.460 4.350 -0.000 0.000 0.252 45 T C 0.700 175.242 174.700 -0.263 0.000 1.053 45 T CA -0.055 61.818 62.100 -0.378 0.000 0.964 45 T CB 0.119 68.499 68.868 -0.814 0.000 1.005 45 T HN -0.014 nan 8.240 nan 0.000 0.532 46 D N 1.292 121.570 120.400 -0.203 0.000 2.350 46 D HA 0.200 4.840 4.640 -0.000 0.000 0.213 46 D C 1.909 178.156 176.300 -0.088 0.000 1.031 46 D CA 0.234 54.159 54.000 -0.125 0.000 0.861 46 D CB 0.213 40.953 40.800 -0.100 0.000 0.926 46 D HN 0.363 nan 8.370 nan 0.000 0.520 47 S N 0.216 115.861 115.700 -0.091 0.000 2.377 47 S HA 0.072 4.541 4.470 -0.000 0.000 0.223 47 S C 1.200 175.765 174.600 -0.058 0.000 1.030 47 S CA 0.112 58.273 58.200 -0.065 0.000 0.970 47 S CB 0.380 63.542 63.200 -0.063 0.000 0.830 47 S HN 0.212 nan 8.310 nan 0.000 0.473 48 I N 2.591 123.119 120.570 -0.071 0.000 2.754 48 I HA 0.017 4.187 4.170 -0.000 0.000 0.285 48 I C 0.553 176.643 176.117 -0.046 0.000 1.166 48 I CA -0.208 61.060 61.300 -0.053 0.000 1.417 48 I CB 0.336 38.303 38.000 -0.055 0.000 1.382 48 I HN 0.083 nan 8.210 nan 0.000 0.588 49 E N 6.424 126.608 120.200 -0.026 0.000 2.415 49 E HA 0.033 4.383 4.350 -0.000 0.000 0.260 49 E C -0.318 176.273 176.600 -0.015 0.000 1.016 49 E CA 0.095 56.484 56.400 -0.018 0.000 0.924 49 E CB 0.419 30.114 29.700 -0.008 0.000 0.961 49 E HN 0.346 nan 8.360 nan 0.000 0.459 50 K N 0.565 120.955 120.400 -0.016 0.000 2.436 50 K HA 0.188 4.508 4.320 -0.000 0.000 0.275 50 K C 0.821 177.423 176.600 0.005 0.000 0.999 50 K CA 0.597 56.879 56.287 -0.008 0.000 0.980 50 K CB 0.412 32.906 32.500 -0.010 0.000 0.919 50 K HN 0.738 nan 8.250 nan 0.000 0.484 51 G N 2.063 110.873 108.800 0.016 0.000 2.248 51 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.263 51 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.263 51 G C -0.443 174.470 174.900 0.022 0.000 1.082 51 G CA -0.437 44.675 45.100 0.020 0.000 0.863 51 G HN 0.415 nan 8.290 nan 0.000 0.495 52 L N 0.366 121.606 121.223 0.028 0.000 2.438 52 L HA 0.522 4.862 4.340 -0.000 0.000 0.270 52 L C -2.357 174.540 176.870 0.045 0.000 0.972 52 L CA -2.270 52.589 54.840 0.031 0.000 0.831 52 L CB 3.121 45.195 42.059 0.025 0.000 1.273 52 L HN -0.046 nan 8.230 nan 0.000 0.405 53 P HA 0.295 nan 4.420 nan 0.000 0.291 53 P C -0.935 176.400 177.300 0.059 0.000 1.378 53 P CA -0.212 62.922 63.100 0.057 0.000 0.853 53 P CB 0.736 32.462 31.700 0.044 0.000 1.002 54 I N 2.112 122.730 120.570 0.080 0.000 2.404 54 I HA 0.573 4.743 4.170 -0.000 0.000 0.293 54 I C -2.741 173.433 176.117 0.095 0.000 0.992 54 I CA -3.556 57.792 61.300 0.081 0.000 1.149 54 I CB 2.612 40.663 38.000 0.085 0.000 1.315 54 I HN 0.000 nan 8.210 nan 0.000 0.446 55 P HA 0.104 nan 4.420 nan 0.000 0.276 55 P C -0.557 176.806 177.300 0.105 0.000 1.264 55 P CA 0.040 63.188 63.100 0.079 0.000 0.769 55 P CB 1.788 33.525 31.700 0.061 0.000 0.840 56 V N 5.398 125.385 119.914 0.122 0.000 2.581 56 V HA 0.388 4.508 4.120 -0.000 0.000 0.303 56 V C -0.664 175.500 176.094 0.117 0.000 1.041 56 V CA -0.858 61.544 62.300 0.169 0.000 0.907 56 V CB 2.243 34.222 31.823 0.260 0.000 0.994 56 V HN 0.188 nan 8.190 nan 0.000 0.442 57 V N 8.060 128.059 119.914 0.142 0.000 2.357 57 V HA 0.487 4.607 4.120 -0.000 0.000 0.284 57 V C -0.003 176.188 176.094 0.161 0.000 1.018 57 V CA -0.382 61.983 62.300 0.108 0.000 0.841 57 V CB 1.420 33.319 31.823 0.127 0.000 0.991 57 V HN 0.739 nan 8.190 nan 0.000 0.437 58 I N 3.958 124.563 120.570 0.059 0.000 2.353 58 I HA 0.391 4.561 4.170 -0.000 0.000 0.293 58 I C 0.392 176.530 176.117 0.035 0.000 0.992 58 I CA 0.153 61.535 61.300 0.137 0.000 1.268 58 I CB 1.864 39.839 38.000 -0.041 0.000 1.387 58 I HN 0.606 nan 8.210 nan 0.000 0.478 59 T N 6.509 121.146 114.554 0.137 0.000 2.833 59 T HA 0.527 4.877 4.350 -0.000 0.000 0.297 59 T C -0.633 173.881 174.700 -0.310 0.000 1.015 59 T CA -0.490 61.616 62.100 0.009 0.000 0.963 59 T CB 0.470 69.354 68.868 0.027 0.000 0.955 59 T HN 0.209 nan 8.240 nan 0.000 0.449 60 V N 6.489 126.291 119.914 -0.185 0.000 2.617 60 V HA 0.559 4.679 4.120 -0.000 0.000 0.298 60 V C -0.612 175.215 176.094 -0.445 0.000 1.048 60 V CA -0.566 61.617 62.300 -0.195 0.000 0.964 60 V CB 1.002 32.878 31.823 0.088 0.000 1.004 60 V HN 0.877 nan 8.190 nan 0.000 0.466 61 Y N 0.755 121.159 120.300 0.173 0.000 2.753 61 Y HA 0.611 5.161 4.550 -0.000 0.000 0.324 61 Y C 1.033 176.986 175.900 0.087 0.000 1.147 61 Y CA -0.732 57.437 58.100 0.114 0.000 1.173 61 Y CB 1.581 40.100 38.460 0.099 0.000 1.361 61 Y HN 0.505 nan 8.280 nan 0.000 0.545 62 A N -0.399 122.586 122.820 0.276 0.000 2.337 62 A HA 0.090 4.410 4.320 -0.000 0.000 0.227 62 A C 0.457 178.127 177.584 0.144 0.000 1.259 62 A CA 0.344 52.474 52.037 0.156 0.000 0.870 62 A CB -0.502 18.564 19.000 0.110 0.000 0.927 62 A HN 0.736 nan 8.150 nan 0.000 0.497 63 D N -0.532 119.989 120.400 0.201 0.000 2.367 63 D HA 0.017 4.657 4.640 -0.000 0.000 0.207 63 D C 0.385 176.780 176.300 0.159 0.000 1.034 63 D CA -0.037 54.053 54.000 0.150 0.000 0.861 63 D CB 0.025 40.911 40.800 0.142 0.000 0.943 63 D HN 0.160 nan 8.370 nan 0.000 0.515 64 R N 1.047 121.659 120.500 0.187 0.000 3.205 64 R HA -0.147 4.193 4.340 -0.000 0.000 0.249 64 R C -1.055 175.386 176.300 0.235 0.000 0.937 64 R CA 0.220 56.425 56.100 0.177 0.000 0.641 64 R CB -2.213 28.158 30.300 0.118 0.000 1.114 64 R HN 0.112 nan 8.270 nan 0.000 0.451 65 S N -0.082 115.820 115.700 0.337 0.000 2.740 65 S HA 0.957 5.427 4.470 -0.000 0.000 0.300 65 S C -0.693 174.221 174.600 0.524 0.000 1.147 65 S CA -0.183 58.251 58.200 0.390 0.000 0.871 65 S CB 1.996 65.384 63.200 0.314 0.000 1.173 65 S HN 0.444 nan 8.310 nan 0.000 0.510 66 F N -1.000 119.123 119.950 0.287 0.000 2.719 66 F HA 0.765 5.292 4.527 -0.000 0.000 0.309 66 F C -0.863 175.135 175.800 0.330 0.000 1.138 66 F CA -0.843 57.284 58.000 0.211 0.000 0.943 66 F CB 0.743 39.795 39.000 0.087 0.000 1.304 66 F HN 0.639 nan 8.300 nan 0.000 0.445 67 T N -0.161 114.485 114.554 0.153 0.000 2.883 67 T HA 0.890 5.240 4.350 -0.000 0.000 0.296 67 T C -1.357 173.537 174.700 0.324 0.000 1.117 67 T CA -0.766 61.372 62.100 0.062 0.000 1.006 67 T CB 2.351 71.252 68.868 0.056 0.000 1.191 67 T HN 1.370 nan 8.240 nan 0.000 0.508 68 F N -1.118 118.929 119.950 0.161 0.000 2.608 68 F HA 0.772 5.299 4.527 -0.000 0.000 0.309 68 F C -1.684 174.208 175.800 0.154 0.000 1.103 68 F CA -1.546 56.582 58.000 0.214 0.000 0.954 68 F CB 1.200 40.405 39.000 0.341 0.000 1.267 68 F HN 0.449 nan 8.300 nan 0.000 0.444 69 V N 2.090 122.133 119.914 0.214 0.000 2.334 69 V HA 0.437 4.557 4.120 -0.000 0.000 0.281 69 V C -0.222 175.999 176.094 0.211 0.000 1.016 69 V CA -0.635 61.737 62.300 0.119 0.000 0.832 69 V CB 1.447 33.324 31.823 0.090 0.000 0.999 69 V HN 0.954 nan 8.190 nan 0.000 0.439 70 T N 2.842 117.527 114.554 0.218 0.000 2.729 70 T HA 0.472 4.822 4.350 -0.000 0.000 0.296 70 T C -0.096 174.674 174.700 0.116 0.000 0.928 70 T CA -0.742 61.484 62.100 0.210 0.000 1.045 70 T CB 0.633 69.631 68.868 0.217 0.000 0.902 70 T HN 0.550 nan 8.240 nan 0.000 0.500 71 K N 1.978 122.441 120.400 0.105 0.000 2.117 71 K HA 0.352 4.672 4.320 -0.000 0.000 0.240 71 K C 0.539 177.173 176.600 0.057 0.000 1.031 71 K CA -0.782 55.548 56.287 0.071 0.000 0.909 71 K CB 0.351 32.891 32.500 0.066 0.000 1.097 71 K HN 0.546 nan 8.250 nan 0.000 0.492 72 T N 3.527 118.106 114.554 0.041 0.000 2.940 72 T HA 0.059 4.409 4.350 -0.000 0.000 0.309 72 T C -2.206 172.516 174.700 0.036 0.000 1.056 72 T CA -1.038 61.081 62.100 0.032 0.000 1.137 72 T CB 0.197 69.079 68.868 0.024 0.000 0.976 72 T HN 0.326 nan 8.240 nan 0.000 0.547 73 P HA 0.134 nan 4.420 nan 0.000 0.270 73 P C -2.345 174.973 177.300 0.030 0.000 1.221 73 P CA -1.274 61.846 63.100 0.034 0.000 0.788 73 P CB -0.584 31.134 31.700 0.028 0.000 0.904 74 P HA -0.080 nan 4.420 nan 0.000 0.270 74 P C 0.283 177.596 177.300 0.021 0.000 1.221 74 P CA 0.487 63.602 63.100 0.026 0.000 0.788 74 P CB 0.125 31.840 31.700 0.025 0.000 0.904 75 A N 1.021 123.853 122.820 0.019 0.000 2.251 75 A HA 0.296 4.615 4.320 -0.000 0.000 0.209 75 A C 1.579 179.172 177.584 0.014 0.000 1.187 75 A CA 1.287 53.334 52.037 0.016 0.000 0.823 75 A CB -0.974 18.035 19.000 0.015 0.000 0.846 75 A HN 0.508 nan 8.150 nan 0.000 0.486 76 A N -1.335 121.494 122.820 0.015 0.000 2.070 76 A HA 0.343 4.663 4.320 -0.000 0.000 0.202 76 A C 1.815 179.408 177.584 0.014 0.000 1.277 76 A CA 0.878 52.923 52.037 0.013 0.000 0.872 76 A CB -0.185 18.823 19.000 0.013 0.000 0.933 76 A HN 0.190 nan 8.150 nan 0.000 0.475 77 V N 0.769 120.693 119.914 0.017 0.000 2.295 77 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 77 V C 2.541 178.645 176.094 0.016 0.000 1.049 77 V CA 2.134 64.445 62.300 0.018 0.000 1.024 77 V CB -0.835 31.002 31.823 0.022 0.000 0.648 77 V HN 0.572 nan 8.190 nan 0.000 0.447 78 L N -0.738 120.494 121.223 0.016 0.000 2.079 78 L HA -0.228 4.111 4.340 -0.000 0.000 0.210 78 L C 2.382 179.258 176.870 0.010 0.000 1.081 78 L CA 1.533 56.381 54.840 0.013 0.000 0.752 78 L CB -0.553 41.514 42.059 0.013 0.000 0.896 78 L HN 0.309 nan 8.230 nan 0.000 0.433 79 L N -0.591 120.638 121.223 0.010 0.000 2.131 79 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 79 L C 2.586 179.461 176.870 0.008 0.000 1.092 79 L CA 1.270 56.116 54.840 0.009 0.000 0.759 79 L CB -0.464 41.600 42.059 0.009 0.000 0.903 79 L HN 0.222 nan 8.230 nan 0.000 0.435 80 K N 0.882 121.288 120.400 0.009 0.000 2.026 80 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 80 K C 1.885 178.490 176.600 0.008 0.000 1.048 80 K CA 1.828 58.120 56.287 0.009 0.000 0.929 80 K CB -0.106 32.400 32.500 0.010 0.000 0.713 80 K HN 0.394 nan 8.250 nan 0.000 0.439 81 K N -0.426 119.979 120.400 0.008 0.000 2.404 81 K HA 0.233 4.553 4.320 -0.000 0.000 0.194 81 K C 1.431 178.034 176.600 0.005 0.000 1.023 81 K CA 0.637 56.928 56.287 0.006 0.000 1.094 81 K CB 0.694 33.198 32.500 0.007 0.000 0.841 81 K HN -0.010 nan 8.250 nan 0.000 0.523 82 A N 0.775 123.598 122.820 0.005 0.000 2.220 82 A HA 0.423 4.743 4.320 -0.000 0.000 0.211 82 A C 2.045 179.632 177.584 0.004 0.000 1.176 82 A CA 0.442 52.481 52.037 0.005 0.000 0.834 82 A CB 0.011 19.014 19.000 0.005 0.000 0.868 82 A HN 0.368 nan 8.150 nan 0.000 0.488 83 A N -1.567 121.256 122.820 0.005 0.000 2.140 83 A HA 0.460 4.780 4.320 -0.000 0.000 0.209 83 A C 1.573 179.159 177.584 0.004 0.000 1.181 83 A CA 1.093 53.132 52.037 0.004 0.000 0.824 83 A CB -0.312 18.691 19.000 0.005 0.000 0.879 83 A HN 1.757 nan 8.150 nan 0.000 0.480 84 G N -0.080 108.723 108.800 0.004 0.000 2.207 84 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.216 84 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.216 84 G C 0.045 174.948 174.900 0.004 0.000 1.053 84 G CA 0.287 45.390 45.100 0.004 0.000 0.764 84 G HN 1.373 nan 8.290 nan 0.000 0.495 85 I N -5.093 115.481 120.570 0.005 0.000 3.516 85 I HA 1.010 5.180 4.170 -0.000 0.000 0.307 85 I C 0.322 176.443 176.117 0.007 0.000 1.157 85 I CA -1.431 59.872 61.300 0.006 0.000 0.983 85 I CB 1.966 39.969 38.000 0.006 0.000 1.351 85 I HN -0.075 nan 8.210 nan 0.000 0.484 86 K N 0.036 120.440 120.400 0.008 0.000 2.596 86 K HA 0.362 4.682 4.320 -0.000 0.000 0.202 86 K C -0.913 175.693 176.600 0.009 0.000 1.638 86 K CA 0.194 56.487 56.287 0.009 0.000 1.022 86 K CB 0.674 33.180 32.500 0.010 0.000 1.382 86 K HN 0.644 nan 8.250 nan 0.000 0.622 87 S N 0.492 116.197 115.700 0.008 0.000 2.707 87 S HA 0.636 5.106 4.470 -0.000 0.000 0.303 87 S C -0.006 174.599 174.600 0.007 0.000 1.132 87 S CA -0.591 57.613 58.200 0.008 0.000 1.046 87 S CB 1.548 64.752 63.200 0.007 0.000 1.004 87 S HN 0.387 nan 8.310 nan 0.000 0.483 88 G N 2.028 110.833 108.800 0.007 0.000 2.529 88 G HA2 0.316 4.276 3.960 -0.000 0.000 0.277 88 G HA3 0.316 4.276 3.960 -0.000 0.000 0.277 88 G C -0.016 174.888 174.900 0.006 0.000 1.383 88 G CA -0.470 44.634 45.100 0.007 0.000 1.050 88 G HN 0.636 nan 8.290 nan 0.000 0.526 89 S N -0.967 114.736 115.700 0.005 0.000 2.572 89 S HA 0.315 4.785 4.470 -0.000 0.000 0.279 89 S C 1.688 176.291 174.600 0.005 0.000 1.341 89 S CA 0.064 58.267 58.200 0.005 0.000 1.043 89 S CB 1.333 64.536 63.200 0.004 0.000 0.887 89 S HN 0.842 nan 8.310 nan 0.000 0.516 90 G N 1.836 110.639 108.800 0.004 0.000 2.408 90 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.217 90 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.217 90 G C 0.071 174.973 174.900 0.004 0.000 1.150 90 G CA 0.565 45.667 45.100 0.004 0.000 0.776 90 G HN 0.570 nan 8.290 nan 0.000 0.542 91 K N 0.787 121.189 120.400 0.003 0.000 2.640 91 K HA 0.316 4.636 4.320 -0.000 0.000 0.245 91 K C -2.971 173.632 176.600 0.004 0.000 0.962 91 K CA -1.837 54.452 56.287 0.003 0.000 0.896 91 K CB 3.084 35.585 32.500 0.003 0.000 1.147 91 K HN -0.124 nan 8.250 nan 0.000 0.445 92 P HA -0.030 nan 4.420 nan 0.000 0.263 92 P C -0.800 176.502 177.300 0.004 0.000 1.195 92 P CA 0.391 63.493 63.100 0.004 0.000 0.762 92 P CB 0.348 32.051 31.700 0.005 0.000 0.799 93 N N 2.422 121.124 118.700 0.004 0.000 2.758 93 N HA -0.205 4.535 4.740 -0.000 0.000 0.248 93 N C 0.355 175.867 175.510 0.003 0.000 1.076 93 N CA 1.138 54.190 53.050 0.004 0.000 0.696 93 N CB -1.281 37.209 38.487 0.004 0.000 0.979 93 N HN 0.596 nan 8.380 nan 0.000 0.550 94 K N -0.905 119.497 120.400 0.003 0.000 2.524 94 K HA 0.068 4.388 4.320 -0.000 0.000 0.181 94 K C -1.250 175.352 176.600 0.003 0.000 1.665 94 K CA 0.004 56.293 56.287 0.003 0.000 1.037 94 K CB 0.578 33.080 32.500 0.003 0.000 1.476 94 K HN 0.197 nan 8.250 nan 0.000 0.583 95 D N 0.100 120.502 120.400 0.003 0.000 2.648 95 D HA 0.362 5.001 4.640 -0.000 0.000 0.244 95 D C -1.982 174.320 176.300 0.003 0.000 1.244 95 D CA -0.446 53.556 54.000 0.003 0.000 0.772 95 D CB 1.469 42.271 40.800 0.003 0.000 1.379 95 D HN -0.081 nan 8.370 nan 0.000 0.428 96 K N 1.148 121.550 120.400 0.003 0.000 2.427 96 K HA 0.495 4.815 4.320 -0.000 0.000 0.252 96 K C 0.194 176.796 176.600 0.003 0.000 0.931 96 K CA -0.727 55.562 56.287 0.003 0.000 0.793 96 K CB 2.282 34.783 32.500 0.003 0.000 1.211 96 K HN 0.239 nan 8.250 nan 0.000 0.426 97 V N -1.542 118.375 119.914 0.004 0.000 3.612 97 V HA 0.584 4.704 4.120 -0.000 0.000 0.268 97 V C 0.597 176.694 176.094 0.004 0.000 1.365 97 V CA 0.534 62.836 62.300 0.004 0.000 1.044 97 V CB 0.488 32.313 31.823 0.004 0.000 0.820 97 V HN 0.613 nan 8.190 nan 0.000 0.444 98 G N -0.264 108.538 108.800 0.004 0.000 2.649 98 G HA2 0.669 4.629 3.960 -0.000 0.000 0.290 98 G HA3 0.669 4.629 3.960 -0.000 0.000 0.290 98 G C -1.832 173.070 174.900 0.004 0.000 1.426 98 G CA -0.912 44.190 45.100 0.004 0.000 0.794 98 G HN 0.179 nan 8.290 nan 0.000 0.483 99 K N -0.649 119.753 120.400 0.004 0.000 2.508 99 K HA 0.677 4.997 4.320 -0.000 0.000 0.260 99 K C -1.043 175.559 176.600 0.004 0.000 0.949 99 K CA -0.766 55.524 56.287 0.004 0.000 0.834 99 K CB 2.932 35.434 32.500 0.003 0.000 1.365 99 K HN 0.672 nan 8.250 nan 0.000 0.437 100 I N -1.761 118.811 120.570 0.004 0.000 2.656 100 I HA 0.376 4.545 4.170 -0.000 0.000 0.292 100 I C 0.004 176.123 176.117 0.004 0.000 1.144 100 I CA -0.939 60.363 61.300 0.004 0.000 1.038 100 I CB 2.150 40.153 38.000 0.005 0.000 1.244 100 I HN 0.579 nan 8.210 nan 0.000 0.420 101 S N 3.975 119.677 115.700 0.003 0.000 2.566 101 S HA 0.170 4.640 4.470 -0.000 0.000 0.280 101 S C 0.987 175.589 174.600 0.004 0.000 1.343 101 S CA -0.482 57.720 58.200 0.003 0.000 1.036 101 S CB 1.187 64.389 63.200 0.003 0.000 0.866 101 S HN 0.835 nan 8.310 nan 0.000 0.526 102 R N 1.334 121.836 120.500 0.004 0.000 2.235 102 R HA 0.008 4.347 4.340 -0.000 0.000 0.213 102 R C 2.180 178.482 176.300 0.004 0.000 1.059 102 R CA 1.207 57.309 56.100 0.004 0.000 0.997 102 R CB -1.535 28.768 30.300 0.004 0.000 0.884 102 R HN 0.881 nan 8.270 nan 0.000 0.462 103 A N 0.327 123.150 122.820 0.003 0.000 1.898 103 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 103 A C 2.124 179.710 177.584 0.004 0.000 1.181 103 A CA 1.199 53.238 52.037 0.003 0.000 0.620 103 A CB -0.402 18.600 19.000 0.003 0.000 0.819 103 A HN 0.389 nan 8.150 nan 0.000 0.442 104 Q N -0.477 119.325 119.800 0.004 0.000 2.084 104 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 104 Q C 2.049 178.052 176.000 0.005 0.000 0.978 104 Q CA 1.490 57.296 55.803 0.005 0.000 0.844 104 Q CB -0.278 28.462 28.738 0.005 0.000 0.898 104 Q HN 0.725 nan 8.270 nan 0.000 0.426 105 L N 0.153 121.380 121.223 0.006 0.000 2.042 105 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 105 L C 2.573 179.447 176.870 0.006 0.000 1.076 105 L CA 1.288 56.132 54.840 0.006 0.000 0.749 105 L CB -0.482 41.580 42.059 0.006 0.000 0.893 105 L HN 0.274 nan 8.230 nan 0.000 0.432 106 Q N 0.602 120.405 119.800 0.005 0.000 2.119 106 Q HA -0.205 4.135 4.340 -0.000 0.000 0.201 106 Q C 1.964 177.968 176.000 0.005 0.000 0.972 106 Q CA 1.614 57.420 55.803 0.005 0.000 0.847 106 Q CB -0.029 28.712 28.738 0.004 0.000 0.903 106 Q HN 0.458 nan 8.270 nan 0.000 0.433 107 E N -0.466 119.737 120.200 0.005 0.000 2.110 107 E HA -0.142 4.207 4.350 -0.000 0.000 0.193 107 E C 1.874 178.477 176.600 0.006 0.000 0.988 107 E CA 1.336 57.738 56.400 0.005 0.000 0.804 107 E CB -0.110 29.592 29.700 0.004 0.000 0.745 107 E HN 0.437 nan 8.360 nan 0.000 0.458 108 I N 0.727 121.301 120.570 0.007 0.000 2.353 108 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 108 I C 2.410 178.532 176.117 0.009 0.000 1.119 108 I CA 0.682 61.987 61.300 0.009 0.000 1.417 108 I CB -0.188 37.818 38.000 0.010 0.000 1.078 108 I HN 0.073 nan 8.210 nan 0.000 0.421 109 A N 0.231 123.056 122.820 0.008 0.000 2.015 109 A HA -0.204 4.115 4.320 -0.000 0.000 0.219 109 A C 2.216 179.805 177.584 0.008 0.000 1.163 109 A CA 1.258 53.300 52.037 0.008 0.000 0.646 109 A CB -0.435 18.569 19.000 0.007 0.000 0.806 109 A HN 0.450 nan 8.150 nan 0.000 0.448 110 Q N -0.690 119.114 119.800 0.007 0.000 2.230 110 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 110 Q C 1.909 177.913 176.000 0.007 0.000 0.963 110 Q CA 1.729 57.535 55.803 0.006 0.000 0.866 110 Q CB -0.152 28.589 28.738 0.005 0.000 0.931 110 Q HN 0.839 nan 8.270 nan 0.000 0.452 111 T N -2.866 111.692 114.554 0.008 0.000 3.069 111 T HA 0.175 4.525 4.350 -0.000 0.000 0.252 111 T C 1.334 176.041 174.700 0.012 0.000 1.053 111 T CA -0.218 61.888 62.100 0.009 0.000 0.964 111 T CB 0.330 69.204 68.868 0.009 0.000 1.005 111 T HN -0.096 nan 8.240 nan 0.000 0.532 112 K N 1.234 121.641 120.400 0.012 0.000 2.393 112 K HA 0.486 4.806 4.320 -0.000 0.000 0.193 112 K C 2.333 178.942 176.600 0.013 0.000 1.026 112 K CA 0.632 56.927 56.287 0.014 0.000 1.064 112 K CB -0.464 32.045 32.500 0.015 0.000 0.833 112 K HN 0.434 nan 8.250 nan 0.000 0.521 113 A N 1.965 124.792 122.820 0.011 0.000 1.929 113 A HA -0.289 4.031 4.320 -0.000 0.000 0.221 113 A C 2.387 179.978 177.584 0.012 0.000 1.211 113 A CA 2.586 54.629 52.037 0.010 0.000 0.657 113 A CB -0.698 18.307 19.000 0.008 0.000 0.827 113 A HN 0.316 nan 8.150 nan 0.000 0.462 114 A N -0.689 122.139 122.820 0.013 0.000 1.902 114 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 114 A C 1.614 179.209 177.584 0.019 0.000 1.181 114 A CA 1.992 54.038 52.037 0.016 0.000 0.623 114 A CB -0.528 18.482 19.000 0.016 0.000 0.818 114 A HN 0.515 nan 8.150 nan 0.000 0.443 115 D N -1.262 119.150 120.400 0.020 0.000 2.349 115 D HA 0.225 4.865 4.640 -0.000 0.000 0.214 115 D C 0.437 176.750 176.300 0.022 0.000 1.063 115 D CA 0.348 54.363 54.000 0.024 0.000 0.847 115 D CB 0.251 41.066 40.800 0.025 0.000 0.933 115 D HN 0.403 nan 8.370 nan 0.000 0.513 116 M N -0.987 118.624 119.600 0.019 0.000 2.644 116 M HA 0.238 4.718 4.480 -0.000 0.000 0.304 116 M C 0.764 177.074 176.300 0.016 0.000 1.215 116 M CA -0.503 54.807 55.300 0.017 0.000 0.871 116 M CB 2.120 34.729 32.600 0.015 0.000 1.740 116 M HN -0.321 nan 8.290 nan 0.000 0.464 117 T N -0.010 114.553 114.554 0.015 0.000 3.188 117 T HA 0.200 4.550 4.350 -0.000 0.000 0.250 117 T C 0.732 175.439 174.700 0.012 0.000 1.077 117 T CA 0.034 62.142 62.100 0.014 0.000 0.967 117 T CB -0.540 68.337 68.868 0.014 0.000 1.006 117 T HN 0.841 nan 8.240 nan 0.000 0.552 118 G N 0.282 109.088 108.800 0.011 0.000 2.583 118 G HA2 0.355 4.315 3.960 -0.000 0.000 0.230 118 G HA3 0.355 4.315 3.960 -0.000 0.000 0.230 118 G C 0.931 175.837 174.900 0.009 0.000 1.249 118 G CA -0.028 45.078 45.100 0.010 0.000 0.857 118 G HN 0.522 nan 8.290 nan 0.000 0.569 119 A N 1.142 123.967 122.820 0.008 0.000 2.308 119 A HA 0.362 4.682 4.320 -0.000 0.000 0.217 119 A C 0.705 178.293 177.584 0.006 0.000 1.216 119 A CA 0.904 52.945 52.037 0.007 0.000 0.864 119 A CB 0.045 19.048 19.000 0.006 0.000 0.902 119 A HN 0.833 nan 8.150 nan 0.000 0.499 120 D N -1.291 119.113 120.400 0.006 0.000 2.623 120 D HA 0.191 4.831 4.640 -0.000 0.000 0.241 120 D C 0.184 176.488 176.300 0.007 0.000 1.241 120 D CA -0.257 53.746 54.000 0.006 0.000 0.788 120 D CB 0.429 41.233 40.800 0.005 0.000 1.413 120 D HN 0.204 nan 8.370 nan 0.000 0.429 121 I N -2.693 117.881 120.570 0.006 0.000 3.860 121 I HA 0.204 4.374 4.170 -0.000 0.000 0.319 121 I C 1.466 177.587 176.117 0.006 0.000 1.279 121 I CA 0.144 61.448 61.300 0.007 0.000 1.220 121 I CB 0.151 38.155 38.000 0.006 0.000 1.027 121 I HN 0.219 nan 8.210 nan 0.000 0.428 122 E N 2.644 122.847 120.200 0.006 0.000 2.158 122 E HA 0.007 4.357 4.350 -0.000 0.000 0.191 122 E C 2.116 178.719 176.600 0.006 0.000 0.982 122 E CA 1.487 57.890 56.400 0.005 0.000 0.823 122 E CB -0.057 29.646 29.700 0.005 0.000 0.766 122 E HN 0.535 nan 8.360 nan 0.000 0.468 123 A N -0.162 122.662 122.820 0.006 0.000 2.119 123 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 123 A C 1.929 179.517 177.584 0.008 0.000 1.152 123 A CA 1.079 53.120 52.037 0.007 0.000 0.708 123 A CB -0.342 18.662 19.000 0.007 0.000 0.805 123 A HN 0.335 nan 8.150 nan 0.000 0.460 124 M N -1.689 117.916 119.600 0.008 0.000 2.461 124 M HA 0.024 4.504 4.480 -0.000 0.000 0.255 124 M C 1.722 178.027 176.300 0.009 0.000 1.137 124 M CA 0.803 56.108 55.300 0.009 0.000 1.086 124 M CB -0.027 32.579 32.600 0.010 0.000 1.356 124 M HN 0.235 nan 8.290 nan 0.000 0.487 125 T N 0.989 115.547 114.554 0.008 0.000 2.720 125 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 125 T C 1.867 176.571 174.700 0.007 0.000 1.037 125 T CA 1.318 63.423 62.100 0.007 0.000 1.144 125 T CB -0.230 68.642 68.868 0.006 0.000 0.864 125 T HN 0.410 nan 8.240 nan 0.000 0.444 126 R N 1.010 121.514 120.500 0.007 0.000 2.092 126 R HA 0.031 4.371 4.340 -0.000 0.000 0.231 126 R C 2.910 179.215 176.300 0.008 0.000 1.119 126 R CA 1.256 57.361 56.100 0.007 0.000 0.970 126 R CB -0.353 29.950 30.300 0.006 0.000 0.864 126 R HN 0.248 nan 8.270 nan 0.000 0.440 127 S N 0.826 116.531 115.700 0.008 0.000 2.383 127 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 127 S C 1.846 176.452 174.600 0.010 0.000 1.030 127 S CA 0.980 59.186 58.200 0.010 0.000 1.002 127 S CB -0.069 63.138 63.200 0.011 0.000 0.829 127 S HN 0.158 nan 8.310 nan 0.000 0.467 128 I N 1.577 122.153 120.570 0.010 0.000 2.406 128 I HA -0.007 4.163 4.170 -0.000 0.000 0.249 128 I C 2.454 178.577 176.117 0.009 0.000 1.122 128 I CA 0.818 62.124 61.300 0.010 0.000 1.431 128 I CB -1.413 36.593 38.000 0.009 0.000 1.087 128 I HN 0.384 nan 8.210 nan 0.000 0.424 129 E N 1.348 121.553 120.200 0.008 0.000 2.110 129 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 129 E C 2.293 178.897 176.600 0.007 0.000 0.988 129 E CA 1.349 57.753 56.400 0.007 0.000 0.804 129 E CB -0.192 29.512 29.700 0.006 0.000 0.745 129 E HN 0.455 nan 8.360 nan 0.000 0.458 130 G N -0.195 108.610 108.800 0.008 0.000 2.443 130 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 130 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 130 G C 1.512 176.417 174.900 0.009 0.000 1.131 130 G CA 1.187 46.292 45.100 0.008 0.000 0.775 130 G HN 0.293 nan 8.290 nan 0.000 0.547 131 T N 1.254 115.814 114.554 0.010 0.000 2.896 131 T HA 0.202 4.552 4.350 -0.000 0.000 0.263 131 T C 2.769 177.475 174.700 0.010 0.000 1.050 131 T CA 1.069 63.175 62.100 0.010 0.000 1.140 131 T CB -0.146 68.730 68.868 0.012 0.000 0.877 131 T HN 0.314 nan 8.240 nan 0.000 0.457 132 A N 2.949 125.774 122.820 0.009 0.000 1.873 132 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 132 A C 2.405 179.993 177.584 0.007 0.000 1.186 132 A CA 1.456 53.498 52.037 0.008 0.000 0.616 132 A CB -0.544 18.461 19.000 0.007 0.000 0.823 132 A HN 0.617 nan 8.150 nan 0.000 0.442 133 R N -0.660 119.844 120.500 0.007 0.000 2.189 133 R HA 0.017 4.357 4.340 -0.000 0.000 0.223 133 R C 1.621 177.925 176.300 0.006 0.000 1.092 133 R CA 1.732 57.836 56.100 0.006 0.000 0.989 133 R CB -0.538 29.765 30.300 0.006 0.000 0.876 133 R HN 0.307 nan 8.270 nan 0.000 0.457 134 S N 0.748 116.452 115.700 0.007 0.000 2.501 134 S HA 0.054 4.524 4.470 -0.000 0.000 0.220 134 S C 1.612 176.216 174.600 0.007 0.000 0.997 134 S CA 0.548 58.752 58.200 0.007 0.000 0.919 134 S CB 0.043 63.248 63.200 0.008 0.000 0.778 134 S HN 0.294 nan 8.310 nan 0.000 0.523 135 M N 0.996 120.601 119.600 0.008 0.000 2.319 135 M HA 0.085 4.565 4.480 -0.000 0.000 0.265 135 M C 1.358 177.662 176.300 0.006 0.000 1.068 135 M CA 1.335 56.640 55.300 0.008 0.000 1.118 135 M CB -0.023 32.582 32.600 0.008 0.000 1.395 135 M HN 0.447 nan 8.290 nan 0.000 0.435 136 G N 0.268 109.071 108.800 0.006 0.000 2.163 136 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.213 136 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.213 136 G C -0.491 174.412 174.900 0.005 0.000 0.991 136 G CA -0.157 44.946 45.100 0.005 0.000 0.653 136 G HN 0.327 nan 8.290 nan 0.000 0.518 137 L N 2.023 123.249 121.223 0.005 0.000 2.262 137 L HA 0.613 4.953 4.340 -0.000 0.000 0.288 137 L C 1.083 177.955 176.870 0.005 0.000 1.035 137 L CA -0.783 54.060 54.840 0.005 0.000 0.820 137 L CB 1.385 43.447 42.059 0.005 0.000 1.204 137 L HN 0.413 nan 8.230 nan 0.000 0.424 138 V N 2.042 121.958 119.914 0.004 0.000 3.133 138 V HA 0.584 4.704 4.120 -0.000 0.000 0.305 138 V C 0.072 176.169 176.094 0.004 0.000 1.084 138 V CA -0.590 61.712 62.300 0.004 0.000 1.089 138 V CB 1.513 33.338 31.823 0.003 0.000 1.073 138 V HN 0.343 nan 8.190 nan 0.000 0.477 139 V N 2.897 122.813 119.914 0.004 0.000 2.409 139 V HA 0.377 4.496 4.120 -0.000 0.000 0.290 139 V C 0.151 176.247 176.094 0.003 0.000 1.017 139 V CA -0.528 61.774 62.300 0.004 0.000 0.841 139 V CB 0.944 32.769 31.823 0.004 0.000 1.003 139 V HN 1.081 nan 8.190 nan 0.000 0.426 140 E N 3.084 123.286 120.200 0.003 0.000 2.436 140 E HA 0.083 4.433 4.350 -0.000 0.000 0.262 140 E C -0.551 176.051 176.600 0.003 0.000 1.063 140 E CA -0.049 56.353 56.400 0.003 0.000 0.944 140 E CB 0.733 30.435 29.700 0.003 0.000 0.950 140 E HN 0.593 nan 8.360 nan 0.000 0.444 141 D N 0.000 120.402 120.400 0.003 0.000 6.856 141 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 141 D CA 0.000 54.002 54.000 0.002 0.000 0.868 141 D CB 0.000 40.801 40.800 0.002 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683