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 1rlj_1_A DATA FIRST_RESID -9 DATA SEQUENCE ENLYFQSNAX MVQIIFDSKT GNVQRFVNKT GFQQIRKVDE MDHVDTPFVL DATA SEQUENCE VTYTTNFGQV PASTQSFLEK YAHLLLGVAA SGNKVWGDNF AKSADTISRQ DATA SEQUENCE YQVPILHKFE LSGTSKDVEL FTQEVERVVT KSSAKM 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 -9 E HA 0.000 nan 4.350 nan 0.000 0.291 -9 E C 0.000 176.599 176.600 -0.002 0.000 1.382 -9 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 -9 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 -8 N N 4.676 123.378 118.700 0.004 0.000 2.699 -8 N HA 0.150 4.889 4.740 -0.003 0.000 0.317 -8 N C 1.031 176.579 175.510 0.063 0.000 1.661 -8 N CA -0.476 52.608 53.050 0.057 0.000 0.979 -8 N CB 0.570 39.091 38.487 0.056 0.000 1.329 -8 N HN 0.220 nan 8.380 nan 0.000 0.497 -7 L N 0.422 121.650 121.223 0.008 0.000 2.079 -7 L HA -0.155 4.183 4.340 -0.003 0.000 0.210 -7 L C 1.959 178.806 176.870 -0.038 0.000 1.081 -7 L CA 1.649 56.454 54.840 -0.059 0.000 0.752 -7 L CB -0.871 41.160 42.059 -0.047 0.000 0.896 -7 L HN 0.471 nan 8.230 nan 0.000 0.433 -6 Y N -0.939 119.339 120.300 -0.036 0.000 2.145 -6 Y HA -0.339 4.210 4.550 -0.003 0.000 0.286 -6 Y C 2.407 178.300 175.900 -0.011 0.000 1.145 -6 Y CA 2.204 60.290 58.100 -0.022 0.000 1.148 -6 Y CB -0.532 37.933 38.460 0.008 0.000 0.981 -6 Y HN 0.300 nan 8.280 nan 0.000 0.507 -5 F N 0.949 120.896 119.950 -0.005 0.000 2.113 -5 F HA -0.216 4.309 4.527 -0.003 0.000 0.297 -5 F C 2.245 177.946 175.800 -0.165 0.000 1.103 -5 F CA 2.023 59.989 58.000 -0.057 0.000 1.248 -5 F CB -0.623 38.391 39.000 0.024 0.000 0.999 -5 F HN 0.099 nan 8.300 nan 0.000 0.475 -4 Q N 0.277 119.837 119.800 -0.399 0.000 2.077 -4 Q HA -0.228 4.110 4.340 -0.003 0.000 0.206 -4 Q C 2.391 178.021 176.000 -0.615 0.000 0.989 -4 Q CA 2.470 57.761 55.803 -0.853 0.000 0.853 -4 Q CB -0.538 27.615 28.738 -0.975 0.000 0.907 -4 Q HN 0.582 nan 8.270 nan 0.000 0.418 -3 S N -0.229 115.207 115.700 -0.440 0.000 2.489 -3 S HA 0.034 4.502 4.470 -0.003 0.000 0.228 -3 S C 1.398 175.802 174.600 -0.326 0.000 0.995 -3 S CA 0.544 58.551 58.200 -0.320 0.000 0.934 -3 S CB 0.112 63.160 63.200 -0.253 0.000 0.771 -3 S HN 0.267 nan 8.310 nan 0.000 0.522 -2 N N 1.440 119.871 118.700 -0.447 0.000 2.463 -2 N HA 0.350 5.088 4.740 -0.003 0.000 0.183 -2 N C 0.939 176.265 175.510 -0.307 0.000 1.064 -2 N CA 0.662 53.468 53.050 -0.406 0.000 0.879 -2 N CB 0.027 38.133 38.487 -0.634 0.000 1.148 -2 N HN 0.490 nan 8.380 nan 0.000 0.451 2 V N 2.321 122.209 119.914 -0.043 0.000 2.694 2 V HA 0.047 4.165 4.120 -0.003 0.000 0.306 2 V C 0.150 176.210 176.094 -0.056 0.000 1.054 2 V CA 0.792 63.072 62.300 -0.032 0.000 1.161 2 V CB 1.076 32.880 31.823 -0.033 0.000 0.916 2 V HN 0.501 nan 8.190 nan 0.000 0.490 3 Q N 5.845 125.635 119.800 -0.016 0.000 2.241 3 Q HA 0.477 4.815 4.340 -0.003 0.000 0.254 3 Q C -1.052 174.953 176.000 0.008 0.000 0.917 3 Q CA -0.767 55.038 55.803 0.004 0.000 0.919 3 Q CB 1.390 30.158 28.738 0.050 0.000 1.237 3 Q HN 0.713 nan 8.270 nan 0.000 0.434 4 I N 5.672 126.231 120.570 -0.018 0.000 2.378 4 I HA 0.398 4.567 4.170 -0.003 0.000 0.291 4 I C -0.344 175.826 176.117 0.089 0.000 0.992 4 I CA -0.526 60.797 61.300 0.037 0.000 1.154 4 I CB 1.114 39.114 38.000 -0.001 0.000 1.315 4 I HN 0.683 nan 8.210 nan 0.000 0.448 5 I N 7.290 127.917 120.570 0.095 0.000 2.465 5 I HA 0.435 4.603 4.170 -0.003 0.000 0.291 5 I C -0.572 175.538 176.117 -0.012 0.000 1.014 5 I CA -0.692 60.542 61.300 -0.111 0.000 1.093 5 I CB 1.824 39.551 38.000 -0.455 0.000 1.267 5 I HN 0.451 nan 8.210 nan 0.000 0.431 6 F N 3.462 123.316 119.950 -0.161 0.000 2.620 6 F HA 0.774 5.300 4.527 -0.002 0.000 0.320 6 F C -1.248 174.479 175.800 -0.122 0.000 1.069 6 F CA -0.874 57.070 58.000 -0.093 0.000 0.953 6 F CB 1.449 40.448 39.000 -0.002 0.000 1.322 6 F HN 0.207 nan 8.300 nan 0.000 0.479 7 D N 0.767 121.241 120.400 0.123 0.000 2.646 7 D HA 0.566 5.204 4.640 -0.003 0.000 0.245 7 D C -1.615 174.926 176.300 0.400 0.000 1.099 7 D CA -0.038 54.023 54.000 0.102 0.000 0.849 7 D CB 2.317 43.160 40.800 0.072 0.000 1.448 7 D HN 0.758 nan 8.370 nan 0.000 0.489 8 S N 2.447 118.306 115.700 0.265 0.000 2.535 8 S HA 0.366 4.835 4.470 -0.003 0.000 0.272 8 S C -0.054 174.420 174.600 -0.209 0.000 1.149 8 S CA -0.612 57.602 58.200 0.023 0.000 0.888 8 S CB 1.707 65.028 63.200 0.202 0.000 1.110 8 S HN 0.496 nan 8.310 nan 0.000 0.463 9 K N 1.098 121.144 120.400 -0.591 0.000 2.325 9 K HA 0.162 4.480 4.320 -0.003 0.000 0.203 9 K C 1.257 177.709 176.600 -0.247 0.000 1.128 9 K CA 0.967 57.019 56.287 -0.392 0.000 0.931 9 K CB -0.051 32.143 32.500 -0.510 0.000 1.125 9 K HN 0.674 nan 8.250 nan 0.000 0.487 10 T N -2.648 111.735 114.554 -0.284 0.000 3.145 10 T HA 0.291 4.640 4.350 -0.003 0.000 0.255 10 T C 1.067 175.706 174.700 -0.101 0.000 1.039 10 T CA 0.308 62.316 62.100 -0.152 0.000 0.928 10 T CB 0.716 69.505 68.868 -0.131 0.000 1.029 10 T HN 0.426 nan 8.240 nan 0.000 0.554 11 G N 1.983 110.724 108.800 -0.097 0.000 2.179 11 G HA2 -0.344 3.615 3.960 -0.003 0.000 0.260 11 G HA3 -0.344 3.615 3.960 -0.003 0.000 0.260 11 G C 1.002 175.884 174.900 -0.031 0.000 0.977 11 G CA 0.274 45.348 45.100 -0.042 0.000 0.641 11 G HN 0.498 nan 8.290 nan 0.000 0.533 12 N N 0.317 118.994 118.700 -0.037 0.000 2.142 12 N HA -0.044 4.694 4.740 -0.003 0.000 0.186 12 N C 2.373 177.930 175.510 0.078 0.000 1.023 12 N CA 1.662 54.726 53.050 0.023 0.000 0.852 12 N CB -0.467 38.029 38.487 0.015 0.000 0.998 12 N HN 0.391 nan 8.380 nan 0.000 0.424 13 V N 1.478 121.422 119.914 0.051 0.000 2.343 13 V HA -0.235 3.884 4.120 -0.003 0.000 0.247 13 V C 2.580 178.616 176.094 -0.097 0.000 1.051 13 V CA 1.608 63.967 62.300 0.099 0.000 1.036 13 V CB -0.579 31.333 31.823 0.148 0.000 0.654 13 V HN 0.314 nan 8.190 nan 0.000 0.451 14 Q N 0.418 120.090 119.800 -0.214 0.000 2.061 14 Q HA -0.230 4.108 4.340 -0.003 0.000 0.204 14 Q C 2.344 178.192 176.000 -0.253 0.000 0.984 14 Q CA 2.016 57.550 55.803 -0.448 0.000 0.846 14 Q CB -0.254 28.387 28.738 -0.162 0.000 0.902 14 Q HN 0.505 nan 8.270 nan 0.000 0.421 15 R N -0.858 119.588 120.500 -0.090 0.000 2.096 15 R HA -0.137 4.202 4.340 -0.003 0.000 0.235 15 R C 2.196 178.477 176.300 -0.032 0.000 1.127 15 R CA 1.380 57.453 56.100 -0.044 0.000 0.968 15 R CB -0.474 29.832 30.300 0.010 0.000 0.861 15 R HN 0.341 nan 8.270 nan 0.000 0.440 16 F N 1.406 121.278 119.950 -0.130 0.000 2.075 16 F HA -0.229 4.296 4.527 -0.003 0.000 0.297 16 F C 2.170 177.852 175.800 -0.197 0.000 1.113 16 F CA 1.722 59.617 58.000 -0.174 0.000 1.218 16 F CB -0.498 38.389 39.000 -0.188 0.000 0.984 16 F HN -0.159 nan 8.300 nan 0.000 0.472 17 V N -0.941 118.823 119.914 -0.250 0.000 2.594 17 V HA -0.208 3.910 4.120 -0.003 0.000 0.253 17 V C 1.715 177.675 176.094 -0.224 0.000 1.069 17 V CA 2.110 64.243 62.300 -0.279 0.000 1.082 17 V CB -1.203 30.477 31.823 -0.238 0.000 0.680 17 V HN 0.354 nan 8.190 nan 0.000 0.469 18 N N 0.882 119.451 118.700 -0.218 0.000 2.571 18 N HA 0.018 4.757 4.740 -0.003 0.000 0.189 18 N C 1.420 176.838 175.510 -0.152 0.000 1.154 18 N CA 0.831 53.792 53.050 -0.149 0.000 0.907 18 N CB -0.190 38.225 38.487 -0.120 0.000 0.977 18 N HN 0.639 nan 8.380 nan 0.000 0.449 19 K N -0.316 119.945 120.400 -0.231 0.000 2.374 19 K HA 0.050 4.369 4.320 -0.003 0.000 0.196 19 K C 0.791 177.260 176.600 -0.218 0.000 1.023 19 K CA 0.173 56.326 56.287 -0.223 0.000 1.103 19 K CB 0.472 32.803 32.500 -0.282 0.000 0.848 19 K HN 0.193 nan 8.250 nan 0.000 0.528 20 T N -3.681 110.754 114.554 -0.199 0.000 2.923 20 T HA 0.359 4.707 4.350 -0.003 0.000 0.281 20 T C 1.048 175.645 174.700 -0.172 0.000 0.995 20 T CA -0.749 61.252 62.100 -0.164 0.000 0.985 20 T CB 1.823 70.703 68.868 0.020 0.000 1.114 20 T HN 0.038 nan 8.240 nan 0.000 0.548 21 G N -0.308 108.305 108.800 -0.310 0.000 3.337 21 G HA2 0.312 4.271 3.960 -0.003 0.000 0.246 21 G HA3 0.312 4.271 3.960 -0.003 0.000 0.246 21 G C -0.112 174.625 174.900 -0.270 0.000 1.131 21 G CA -0.590 44.350 45.100 -0.266 0.000 0.773 21 G HN 0.572 nan 8.290 nan 0.000 0.544 22 F N 0.870 120.774 119.950 -0.076 0.000 2.563 22 F HA 0.151 4.677 4.527 -0.002 0.000 0.363 22 F C 1.693 177.452 175.800 -0.069 0.000 1.123 22 F CA 0.068 58.019 58.000 -0.081 0.000 1.307 22 F CB 1.080 40.065 39.000 -0.025 0.000 1.115 22 F HN 0.022 nan 8.300 nan 0.000 0.592 23 Q N 0.944 120.812 119.800 0.113 0.000 2.373 23 Q HA 0.011 4.349 4.340 -0.003 0.000 0.210 23 Q C 0.107 176.136 176.000 0.048 0.000 0.913 23 Q CA 0.581 56.408 55.803 0.040 0.000 0.911 23 Q CB 0.124 28.854 28.738 -0.014 0.000 1.040 23 Q HN 0.606 nan 8.270 nan 0.000 0.521 24 Q N 1.249 121.086 119.800 0.062 0.000 2.569 24 Q HA 0.426 4.765 4.340 -0.003 0.000 0.226 24 Q C -0.394 175.637 176.000 0.052 0.000 1.136 24 Q CA -0.011 55.812 55.803 0.033 0.000 0.947 24 Q CB 0.447 29.189 28.738 0.008 0.000 1.218 24 Q HN 0.204 nan 8.270 nan 0.000 0.547 25 I N 2.453 123.067 120.570 0.075 0.000 2.439 25 I HA 0.459 4.627 4.170 -0.003 0.000 0.283 25 I C -0.137 176.065 176.117 0.141 0.000 1.023 25 I CA -0.524 60.856 61.300 0.133 0.000 1.100 25 I CB 1.344 39.442 38.000 0.163 0.000 1.238 25 I HN 0.243 nan 8.210 nan 0.000 0.445 26 R N 4.112 124.659 120.500 0.078 0.000 2.837 26 R HA 0.517 4.856 4.340 -0.003 0.000 0.271 26 R C -0.867 175.204 176.300 -0.381 0.000 0.993 26 R CA -1.126 54.931 56.100 -0.072 0.000 0.931 26 R CB 3.094 33.310 30.300 -0.140 0.000 1.206 26 R HN 0.418 nan 8.270 nan 0.000 0.474 27 K N 0.686 120.712 120.400 -0.622 0.000 2.118 27 K HA 0.088 4.407 4.320 -0.003 0.000 0.264 27 K C 1.308 177.518 176.600 -0.650 0.000 1.000 27 K CA -0.290 55.366 56.287 -1.051 0.000 0.929 27 K CB 1.354 33.334 32.500 -0.865 0.000 1.021 27 K HN 0.489 nan 8.250 nan 0.000 0.463 28 V N 0.071 119.559 119.914 -0.710 0.000 2.660 28 V HA -0.200 3.918 4.120 -0.003 0.000 0.257 28 V C 1.170 177.122 176.094 -0.236 0.000 1.088 28 V CA 2.054 63.929 62.300 -0.707 0.000 1.106 28 V CB -0.680 30.669 31.823 -0.790 0.000 0.686 28 V HN 0.956 nan 8.190 nan 0.000 0.481 29 D N 1.277 121.550 120.400 -0.210 0.000 2.349 29 D HA -0.080 4.559 4.640 -0.003 0.000 0.214 29 D C 1.306 177.560 176.300 -0.077 0.000 1.063 29 D CA 0.686 54.636 54.000 -0.083 0.000 0.847 29 D CB -0.175 40.579 40.800 -0.078 0.000 0.933 29 D HN 0.865 nan 8.370 nan 0.000 0.513 30 E N 0.981 121.104 120.200 -0.128 0.000 2.496 30 E HA 0.167 4.516 4.350 -0.003 0.000 0.202 30 E C 0.566 177.105 176.600 -0.102 0.000 1.021 30 E CA -0.488 55.852 56.400 -0.101 0.000 1.015 30 E CB -0.050 29.582 29.700 -0.113 0.000 1.102 30 E HN 0.198 nan 8.360 nan 0.000 0.452 31 M N 0.429 119.975 119.600 -0.089 0.000 2.465 31 M HA 0.276 4.755 4.480 -0.003 0.000 0.284 31 M C -1.461 174.801 176.300 -0.064 0.000 1.212 31 M CA -0.594 54.621 55.300 -0.141 0.000 0.910 31 M CB 2.097 34.527 32.600 -0.283 0.000 1.725 31 M HN -0.050 nan 8.290 nan 0.000 0.477 32 D N 0.794 121.169 120.400 -0.041 0.000 2.363 32 D HA 0.172 4.811 4.640 -0.003 0.000 0.214 32 D C -0.241 176.174 176.300 0.191 0.000 1.093 32 D CA 0.382 54.449 54.000 0.112 0.000 0.837 32 D CB -0.209 40.681 40.800 0.150 0.000 0.948 32 D HN 0.951 nan 8.370 nan 0.000 0.507 33 H N -3.124 115.880 119.070 -0.110 0.000 3.043 33 H HA 0.578 5.133 4.556 -0.003 0.000 0.317 33 H C -2.083 172.980 175.328 -0.443 0.000 1.321 33 H CA -1.101 54.829 56.048 -0.195 0.000 1.243 33 H CB 1.018 30.758 29.762 -0.036 0.000 1.924 33 H HN -0.188 nan 8.280 nan 0.000 0.527 34 V N 2.542 122.164 119.914 -0.488 0.000 2.525 34 V HA 0.235 4.354 4.120 -0.003 0.000 0.299 34 V C -0.689 175.375 176.094 -0.049 0.000 1.034 34 V CA -0.412 61.635 62.300 -0.421 0.000 0.863 34 V CB 1.525 32.921 31.823 -0.711 0.000 0.999 34 V HN 1.052 nan 8.190 nan 0.000 0.423 35 D N 1.368 121.790 120.400 0.036 0.000 2.500 35 D HA 0.172 4.810 4.640 -0.003 0.000 0.217 35 D C 0.652 176.997 176.300 0.076 0.000 1.159 35 D CA 0.007 54.067 54.000 0.100 0.000 0.828 35 D CB 0.882 41.760 40.800 0.129 0.000 1.039 35 D HN 0.487 nan 8.370 nan 0.000 0.512 36 T N 0.147 114.737 114.554 0.059 0.000 2.887 36 T HA 0.522 4.870 4.350 -0.003 0.000 0.288 36 T C -2.844 171.926 174.700 0.117 0.000 1.021 36 T CA -2.509 59.632 62.100 0.068 0.000 1.000 36 T CB 1.301 70.199 68.868 0.049 0.000 1.034 36 T HN -0.322 nan 8.240 nan 0.000 0.467 37 P HA 0.321 nan 4.420 nan 0.000 0.268 37 P C -1.089 176.289 177.300 0.129 0.000 1.208 37 P CA 0.038 63.162 63.100 0.039 0.000 0.777 37 P CB 0.119 31.813 31.700 -0.010 0.000 0.875 38 F N -0.713 119.218 119.950 -0.032 0.000 2.711 38 F HA 0.707 5.232 4.527 -0.004 0.000 0.313 38 F C -1.833 173.964 175.800 -0.004 0.000 1.141 38 F CA -1.373 56.611 58.000 -0.026 0.000 0.941 38 F CB 0.660 39.651 39.000 -0.014 0.000 1.349 38 F HN -0.020 nan 8.300 nan 0.000 0.464 39 V N 2.619 122.647 119.914 0.190 0.000 2.513 39 V HA 0.555 4.674 4.120 -0.003 0.000 0.299 39 V C -0.917 175.388 176.094 0.353 0.000 1.035 39 V CA -0.673 61.710 62.300 0.139 0.000 0.889 39 V CB 1.583 33.452 31.823 0.078 0.000 0.988 39 V HN 0.806 nan 8.190 nan 0.000 0.440 40 L N 6.446 127.851 121.223 0.302 0.000 2.317 40 L HA 0.755 5.093 4.340 -0.003 0.000 0.281 40 L C -0.669 176.342 176.870 0.236 0.000 1.024 40 L CA 0.099 55.123 54.840 0.305 0.000 0.810 40 L CB 1.806 44.050 42.059 0.308 0.000 1.240 40 L HN 0.428 nan 8.230 nan 0.000 0.427 41 V N 4.539 124.578 119.914 0.209 0.000 2.483 41 V HA 0.656 4.775 4.120 -0.003 0.000 0.297 41 V C -0.011 176.171 176.094 0.147 0.000 1.027 41 V CA -0.315 62.087 62.300 0.170 0.000 0.855 41 V CB 1.342 33.271 31.823 0.176 0.000 0.995 41 V HN 0.931 nan 8.190 nan 0.000 0.424 42 T N 3.394 117.981 114.554 0.055 0.000 2.742 42 T HA 0.757 5.106 4.350 -0.003 0.000 0.282 42 T C -0.965 173.725 174.700 -0.018 0.000 1.025 42 T CA -0.316 61.804 62.100 0.033 0.000 1.020 42 T CB 1.701 70.519 68.868 -0.084 0.000 1.317 42 T HN 0.626 nan 8.240 nan 0.000 0.538 43 Y N -0.922 119.285 120.300 -0.155 0.000 2.833 43 Y HA 0.866 5.415 4.550 -0.002 0.000 0.323 43 Y C -0.352 175.392 175.900 -0.259 0.000 1.220 43 Y CA -0.970 56.985 58.100 -0.241 0.000 1.174 43 Y CB 0.648 38.993 38.460 -0.192 0.000 1.404 43 Y HN 0.470 nan 8.280 nan 0.000 0.607 44 T N 0.531 114.954 114.554 -0.219 0.000 2.861 44 T HA 0.451 4.800 4.350 -0.003 0.000 0.287 44 T C -0.688 173.833 174.700 -0.297 0.000 1.003 44 T CA -0.694 61.194 62.100 -0.353 0.000 0.977 44 T CB 1.719 70.350 68.868 -0.396 0.000 0.996 44 T HN 0.852 nan 8.240 nan 0.000 0.448 45 T N 1.354 115.719 114.554 -0.314 0.000 2.804 45 T HA 0.349 4.697 4.350 -0.003 0.000 0.272 45 T C -0.151 174.363 174.700 -0.309 0.000 0.986 45 T CA -0.912 61.039 62.100 -0.248 0.000 0.999 45 T CB 0.411 69.179 68.868 -0.166 0.000 1.307 45 T HN 0.582 nan 8.240 nan 0.000 0.586 46 N N 1.636 120.129 118.700 -0.344 0.000 2.036 46 N HA -0.123 4.615 4.740 -0.003 0.000 0.288 46 N C -0.042 175.143 175.510 -0.542 0.000 1.293 46 N CA 0.938 53.594 53.050 -0.657 0.000 0.808 46 N CB -0.538 37.376 38.487 -0.956 0.000 1.040 46 N HN 0.696 nan 8.380 nan 0.000 0.489 47 F N -0.880 119.134 119.950 0.106 0.000 3.067 47 F HA -0.201 4.324 4.527 -0.003 0.000 0.279 47 F C 1.517 177.336 175.800 0.031 0.000 0.945 47 F CA 0.730 58.789 58.000 0.099 0.000 0.948 47 F CB -2.479 36.562 39.000 0.068 0.000 0.898 47 F HN 0.749 nan 8.300 nan 0.000 0.746 48 G N -0.317 108.511 108.800 0.047 0.000 2.198 48 G HA2 -0.315 3.644 3.960 -0.003 0.000 0.260 48 G HA3 -0.315 3.644 3.960 -0.003 0.000 0.260 48 G C 0.217 175.081 174.900 -0.060 0.000 1.025 48 G CA 0.393 45.472 45.100 -0.034 0.000 0.769 48 G HN 0.685 nan 8.290 nan 0.000 0.507 49 Q N -1.097 118.656 119.800 -0.078 0.000 2.260 49 Q HA 0.572 4.910 4.340 -0.003 0.000 0.238 49 Q C 0.503 176.408 176.000 -0.157 0.000 0.948 49 Q CA -0.802 54.955 55.803 -0.078 0.000 0.895 49 Q CB 1.950 30.666 28.738 -0.037 0.000 1.218 49 Q HN 0.157 nan 8.270 nan 0.000 0.470 50 V N 3.628 123.465 119.914 -0.128 0.000 2.530 50 V HA 0.145 4.264 4.120 -0.003 0.000 0.282 50 V C -2.106 173.864 176.094 -0.207 0.000 1.048 50 V CA -1.542 60.655 62.300 -0.172 0.000 0.997 50 V CB 0.666 32.440 31.823 -0.082 0.000 0.987 50 V HN 0.672 nan 8.190 nan 0.000 0.477 51 P HA 0.025 nan 4.420 nan 0.000 0.265 51 P C 0.588 177.796 177.300 -0.152 0.000 1.187 51 P CA 0.322 63.215 63.100 -0.345 0.000 0.766 51 P CB 0.648 31.919 31.700 -0.716 0.000 0.820 52 A N 3.047 125.821 122.820 -0.075 0.000 1.908 52 A HA -0.209 4.109 4.320 -0.003 0.000 0.218 52 A C 2.144 179.727 177.584 -0.002 0.000 1.181 52 A CA 2.363 54.386 52.037 -0.023 0.000 0.627 52 A CB -1.730 17.269 19.000 -0.003 0.000 0.818 52 A HN 0.617 nan 8.150 nan 0.000 0.445 53 S N -1.210 114.491 115.700 0.002 0.000 2.399 53 S HA -0.136 4.332 4.470 -0.003 0.000 0.231 53 S C 1.760 176.385 174.600 0.041 0.000 1.022 53 S CA 1.856 60.072 58.200 0.027 0.000 0.983 53 S CB -0.981 62.238 63.200 0.031 0.000 0.803 53 S HN 0.491 nan 8.310 nan 0.000 0.480 54 T N 2.324 116.873 114.554 -0.008 0.000 2.896 54 T HA 0.006 4.355 4.350 -0.003 0.000 0.263 54 T C 1.987 176.747 174.700 0.101 0.000 1.050 54 T CA 1.216 63.330 62.100 0.023 0.000 1.140 54 T CB -0.268 68.556 68.868 -0.074 0.000 0.877 54 T HN 0.542 nan 8.240 nan 0.000 0.457 55 Q N 0.764 120.598 119.800 0.057 0.000 2.084 55 Q HA -0.053 4.286 4.340 -0.003 0.000 0.202 55 Q C 2.689 178.739 176.000 0.083 0.000 0.978 55 Q CA 1.341 57.195 55.803 0.084 0.000 0.844 55 Q CB -0.202 28.566 28.738 0.051 0.000 0.898 55 Q HN 0.374 nan 8.270 nan 0.000 0.426 56 S N 0.778 116.518 115.700 0.068 0.000 2.359 56 S HA -0.164 4.304 4.470 -0.003 0.000 0.224 56 S C 1.540 176.155 174.600 0.025 0.000 1.035 56 S CA 1.148 59.372 58.200 0.039 0.000 1.018 56 S CB -0.394 62.832 63.200 0.045 0.000 0.876 56 S HN 0.348 nan 8.310 nan 0.000 0.448 57 F N 2.270 122.197 119.950 -0.039 0.000 2.069 57 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 57 F C 1.902 177.671 175.800 -0.050 0.000 1.113 57 F CA 1.374 59.363 58.000 -0.018 0.000 1.214 57 F CB -0.396 38.617 39.000 0.022 0.000 0.978 57 F HN 0.094 nan 8.300 nan 0.000 0.474 58 L N 0.381 121.655 121.223 0.086 0.000 2.083 58 L HA -0.215 4.124 4.340 -0.003 0.000 0.209 58 L C 2.399 179.150 176.870 -0.198 0.000 1.083 58 L CA 1.830 56.600 54.840 -0.116 0.000 0.752 58 L CB -1.026 40.936 42.059 -0.162 0.000 0.899 58 L HN 0.324 nan 8.230 nan 0.000 0.433 59 E N 0.140 120.301 120.200 -0.065 0.000 2.472 59 E HA -0.200 4.149 4.350 -0.003 0.000 0.200 59 E C 1.542 178.048 176.600 -0.158 0.000 1.046 59 E CA 0.788 57.177 56.400 -0.018 0.000 0.871 59 E CB -0.014 29.698 29.700 0.019 0.000 0.806 59 E HN 0.518 nan 8.360 nan 0.000 0.533 60 K N -0.498 119.669 120.400 -0.388 0.000 2.350 60 K HA 0.094 4.412 4.320 -0.003 0.000 0.196 60 K C 0.204 176.410 176.600 -0.657 0.000 1.084 60 K CA 0.335 56.225 56.287 -0.662 0.000 0.967 60 K CB 0.537 32.354 32.500 -1.138 0.000 0.950 60 K HN 0.120 nan 8.250 nan 0.000 0.512 61 Y N -0.901 119.258 120.300 -0.235 0.000 2.707 61 Y HA 0.372 4.920 4.550 -0.003 0.000 0.249 61 Y C 1.230 177.052 175.900 -0.130 0.000 1.166 61 Y CA -0.779 57.200 58.100 -0.202 0.000 1.184 61 Y CB 0.188 38.312 38.460 -0.561 0.000 1.240 61 Y HN -0.055 nan 8.280 nan 0.000 0.547 62 A N 0.375 123.179 122.820 -0.026 0.000 2.125 62 A HA -0.198 4.120 4.320 -0.003 0.000 0.219 62 A C 1.970 179.520 177.584 -0.057 0.000 1.156 62 A CA 1.821 53.748 52.037 -0.184 0.000 0.671 62 A CB -0.915 17.701 19.000 -0.640 0.000 0.794 62 A HN 0.671 nan 8.150 nan 0.000 0.459 63 H N -0.958 118.120 119.070 0.014 0.000 2.491 63 H HA 0.037 4.594 4.556 0.001 0.000 0.290 63 H C 1.329 176.665 175.328 0.013 0.000 1.050 63 H CA 1.322 57.388 56.048 0.029 0.000 1.309 63 H CB -0.520 29.271 29.762 0.048 0.000 1.392 63 H HN 0.471 nan 8.280 nan 0.000 0.554 64 L N 0.792 121.778 121.223 -0.394 0.000 2.640 64 L HA 0.166 4.505 4.340 -0.003 0.000 0.230 64 L C 0.308 176.852 176.870 -0.544 0.000 1.123 64 L CA -0.460 54.210 54.840 -0.284 0.000 0.900 64 L CB 0.334 42.309 42.059 -0.140 0.000 1.146 64 L HN 0.035 nan 8.230 nan 0.000 0.484 65 L N 0.414 121.248 121.223 -0.649 0.000 2.418 65 L HA 0.047 4.386 4.340 -0.003 0.000 0.274 65 L C 0.775 177.375 176.870 -0.449 0.000 1.135 65 L CA 0.759 55.070 54.840 -0.881 0.000 0.870 65 L CB 0.688 42.444 42.059 -0.506 0.000 1.154 65 L HN 0.086 nan 8.230 nan 0.000 0.462 66 L N 4.588 125.559 121.223 -0.421 0.000 2.298 66 L HA 0.421 4.760 4.340 -0.003 0.000 0.209 66 L C 1.029 177.838 176.870 -0.102 0.000 1.084 66 L CA 0.563 55.287 54.840 -0.192 0.000 0.816 66 L CB -0.223 41.750 42.059 -0.144 0.000 0.967 66 L HN 0.850 nan 8.230 nan 0.000 0.460 67 G N -1.255 107.491 108.800 -0.090 0.000 2.466 67 G HA2 0.417 4.376 3.960 -0.003 0.000 0.291 67 G HA3 0.417 4.376 3.960 -0.003 0.000 0.291 67 G C -2.294 172.641 174.900 0.058 0.000 1.460 67 G CA -0.311 44.791 45.100 0.004 0.000 0.791 67 G HN -0.281 nan 8.290 nan 0.000 0.505 68 V N -0.513 119.465 119.914 0.105 0.000 2.876 68 V HA 0.928 5.047 4.120 -0.003 0.000 0.312 68 V C -0.382 175.820 176.094 0.180 0.000 1.085 68 V CA 0.081 62.463 62.300 0.138 0.000 0.945 68 V CB 1.674 33.553 31.823 0.092 0.000 1.017 68 V HN 2.127 nan 8.190 nan 0.000 0.428 69 A N 4.652 127.593 122.820 0.203 0.000 2.401 69 A HA 1.043 5.361 4.320 -0.003 0.000 0.310 69 A C -0.521 177.068 177.584 0.008 0.000 1.075 69 A CA -0.128 52.026 52.037 0.194 0.000 0.746 69 A CB 1.905 21.106 19.000 0.334 0.000 1.277 69 A HN 2.087 nan 8.150 nan 0.000 0.425 70 A N 0.620 123.331 122.820 -0.182 0.000 2.449 70 A HA 0.780 5.099 4.320 -0.003 0.000 0.302 70 A C -0.234 176.795 177.584 -0.925 0.000 1.048 70 A CA -0.149 51.642 52.037 -0.409 0.000 0.708 70 A CB 1.459 20.247 19.000 -0.354 0.000 1.274 70 A HN 1.596 nan 8.150 nan 0.000 0.410 71 S N 0.779 115.907 115.700 -0.954 0.000 2.541 71 S HA 0.788 5.257 4.470 -0.003 0.000 0.283 71 S C 0.413 174.628 174.600 -0.642 0.000 1.196 71 S CA 0.403 57.875 58.200 -1.213 0.000 1.062 71 S CB 0.950 63.676 63.200 -0.790 0.000 1.009 71 S HN 1.803 nan 8.310 nan 0.000 0.502 72 G N 2.514 111.014 108.800 -0.499 0.000 2.976 72 G HA2 0.465 4.423 3.960 -0.003 0.000 0.276 72 G HA3 0.465 4.423 3.960 -0.003 0.000 0.276 72 G C -1.566 173.379 174.900 0.075 0.000 1.207 72 G CA -0.524 44.410 45.100 -0.277 0.000 0.803 72 G HN 0.683 nan 8.290 nan 0.000 0.572 73 N N -0.480 118.404 118.700 0.307 0.000 2.542 73 N HA 0.182 4.920 4.740 -0.003 0.000 0.288 73 N C 0.269 176.048 175.510 0.448 0.000 1.115 73 N CA -0.476 52.786 53.050 0.355 0.000 0.924 73 N CB 2.211 40.927 38.487 0.382 0.000 1.526 73 N HN 0.449 nan 8.380 nan 0.000 0.515 74 K N 1.306 121.747 120.400 0.068 0.000 2.442 74 K HA -0.008 4.311 4.320 -0.003 0.000 0.198 74 K C 1.375 178.026 176.600 0.085 0.000 1.044 74 K CA 0.609 56.834 56.287 -0.103 0.000 0.948 74 K CB 0.258 32.534 32.500 -0.373 0.000 0.762 74 K HN 0.286 nan 8.250 nan 0.000 0.472 75 V N 0.303 120.318 119.914 0.169 0.000 2.688 75 V HA -0.205 3.913 4.120 -0.003 0.000 0.256 75 V C 1.439 177.530 176.094 -0.005 0.000 1.084 75 V CA 1.216 63.538 62.300 0.036 0.000 1.103 75 V CB -0.349 31.454 31.823 -0.032 0.000 0.688 75 V HN 0.537 nan 8.190 nan 0.000 0.480 76 W N -0.069 121.264 121.300 0.056 0.000 3.292 76 W HA 0.287 4.946 4.660 -0.002 0.000 0.263 76 W C 1.629 178.199 176.519 0.084 0.000 1.318 76 W CA 0.697 58.087 57.345 0.076 0.000 1.663 76 W CB -0.413 29.103 29.460 0.093 0.000 1.114 76 W HN 0.479 nan 8.180 nan 0.000 0.706 77 G N 2.234 111.163 108.800 0.215 0.000 2.660 77 G HA2 -0.420 3.538 3.960 -0.003 0.000 0.321 77 G HA3 -0.420 3.538 3.960 -0.003 0.000 0.321 77 G C 0.782 175.800 174.900 0.197 0.000 1.246 77 G CA 1.098 46.285 45.100 0.146 0.000 1.000 77 G HN 0.202 nan 8.290 nan 0.000 0.550 78 D N 1.419 121.910 120.400 0.152 0.000 2.309 78 D HA -0.048 4.590 4.640 -0.003 0.000 0.212 78 D C 1.893 178.290 176.300 0.162 0.000 0.968 78 D CA 0.991 55.075 54.000 0.141 0.000 0.882 78 D CB -0.181 40.678 40.800 0.098 0.000 0.918 78 D HN 0.331 nan 8.370 nan 0.000 0.503 79 N N 0.229 119.059 118.700 0.217 0.000 2.322 79 N HA -0.041 4.697 4.740 -0.003 0.000 0.194 79 N C 0.064 175.665 175.510 0.151 0.000 1.126 79 N CA -0.260 52.901 53.050 0.186 0.000 0.845 79 N CB -0.030 38.618 38.487 0.268 0.000 0.976 79 N HN 0.113 nan 8.380 nan 0.000 0.475 80 F N 2.683 122.677 119.950 0.074 0.000 2.569 80 F HA 0.104 4.629 4.527 -0.002 0.000 0.395 80 F C 1.141 176.895 175.800 -0.077 0.000 1.028 80 F CA -0.625 57.382 58.000 0.011 0.000 1.158 80 F CB 0.100 39.115 39.000 0.025 0.000 1.023 80 F HN 0.192 nan 8.300 nan 0.000 0.547 81 A N 4.658 126.974 122.820 -0.841 0.000 2.744 81 A HA -0.368 3.950 4.320 -0.003 0.000 0.300 81 A C 2.013 179.295 177.584 -0.503 0.000 1.512 81 A CA 1.359 52.880 52.037 -0.861 0.000 0.851 81 A CB -2.298 15.867 19.000 -1.391 0.000 0.987 81 A HN 0.953 nan 8.150 nan 0.000 0.507 82 K N 0.375 120.590 120.400 -0.308 0.000 2.360 82 K HA -0.157 4.161 4.320 -0.003 0.000 0.201 82 K C 2.103 178.609 176.600 -0.158 0.000 1.046 82 K CA 1.532 57.715 56.287 -0.174 0.000 0.945 82 K CB -0.252 32.199 32.500 -0.081 0.000 0.750 82 K HN 0.995 nan 8.250 nan 0.000 0.464 83 S N 0.061 115.638 115.700 -0.205 0.000 2.399 83 S HA -0.146 4.323 4.470 -0.003 0.000 0.231 83 S C 2.114 176.643 174.600 -0.118 0.000 1.022 83 S CA 0.911 59.012 58.200 -0.165 0.000 0.983 83 S CB -0.262 62.804 63.200 -0.224 0.000 0.803 83 S HN 0.377 nan 8.310 nan 0.000 0.480 84 A N 2.560 125.290 122.820 -0.150 0.000 1.898 84 A HA -0.112 4.206 4.320 -0.003 0.000 0.216 84 A C 2.024 179.582 177.584 -0.044 0.000 1.181 84 A CA 1.508 53.492 52.037 -0.089 0.000 0.620 84 A CB -0.744 18.182 19.000 -0.124 0.000 0.819 84 A HN 0.547 nan 8.150 nan 0.000 0.442 85 D N -0.573 119.790 120.400 -0.062 0.000 2.117 85 D HA -0.105 4.533 4.640 -0.003 0.000 0.197 85 D C 1.904 178.193 176.300 -0.017 0.000 0.987 85 D CA 1.878 55.860 54.000 -0.030 0.000 0.829 85 D CB -0.418 40.361 40.800 -0.035 0.000 0.961 85 D HN 0.388 nan 8.370 nan 0.000 0.460 86 T N 1.658 116.196 114.554 -0.027 0.000 2.708 86 T HA -0.088 4.260 4.350 -0.003 0.000 0.266 86 T C 2.282 176.987 174.700 0.008 0.000 1.037 86 T CA 0.585 62.674 62.100 -0.019 0.000 1.146 86 T CB -0.173 68.680 68.868 -0.026 0.000 0.865 86 T HN 0.139 nan 8.240 nan 0.000 0.435 87 I N 0.897 121.496 120.570 0.048 0.000 2.179 87 I HA -0.185 3.984 4.170 -0.003 0.000 0.242 87 I C 2.818 179.026 176.117 0.152 0.000 1.088 87 I CA 0.992 62.387 61.300 0.158 0.000 1.357 87 I CB -0.485 37.607 38.000 0.152 0.000 1.051 87 I HN 0.252 nan 8.210 nan 0.000 0.409 88 S N 0.864 116.612 115.700 0.080 0.000 2.359 88 S HA -0.290 4.178 4.470 -0.003 0.000 0.223 88 S C 2.300 176.925 174.600 0.041 0.000 1.039 88 S CA 1.915 60.154 58.200 0.066 0.000 1.042 88 S CB -0.296 62.927 63.200 0.040 0.000 0.915 88 S HN 0.342 nan 8.310 nan 0.000 0.439 89 R N 0.188 120.693 120.500 0.008 0.000 2.073 89 R HA -0.131 4.208 4.340 -0.003 0.000 0.234 89 R C 2.598 178.859 176.300 -0.066 0.000 1.134 89 R CA 1.921 58.008 56.100 -0.021 0.000 0.952 89 R CB -0.566 29.718 30.300 -0.027 0.000 0.850 89 R HN 0.510 nan 8.270 nan 0.000 0.433 90 Q N -0.277 119.452 119.800 -0.118 0.000 2.030 90 Q HA -0.194 4.145 4.340 -0.003 0.000 0.204 90 Q C 0.843 176.573 176.000 -0.451 0.000 0.986 90 Q CA 2.018 57.627 55.803 -0.322 0.000 0.843 90 Q CB -0.191 28.282 28.738 -0.440 0.000 0.904 90 Q HN 0.526 nan 8.270 nan 0.000 0.420 91 Y N -0.037 120.268 120.300 0.010 0.000 2.485 91 Y HA 0.269 4.816 4.550 -0.005 0.000 0.260 91 Y C -0.106 175.798 175.900 0.006 0.000 1.173 91 Y CA -0.120 57.988 58.100 0.012 0.000 1.252 91 Y CB 0.598 39.070 38.460 0.020 0.000 1.123 91 Y HN 0.060 nan 8.280 nan 0.000 0.524 92 Q N 0.084 119.934 119.800 0.084 0.000 2.460 92 Q HA -0.137 4.202 4.340 -0.003 0.000 0.311 92 Q C -0.591 175.447 176.000 0.064 0.000 1.396 92 Q CA 0.930 56.767 55.803 0.057 0.000 0.838 92 Q CB -2.168 26.596 28.738 0.043 0.000 1.140 92 Q HN 0.369 nan 8.270 nan 0.000 0.415 93 V N -3.258 116.699 119.914 0.072 0.000 3.001 93 V HA 0.899 5.017 4.120 -0.003 0.000 0.314 93 V C -2.297 173.824 176.094 0.045 0.000 1.099 93 V CA -2.258 60.071 62.300 0.047 0.000 0.989 93 V CB 2.396 34.240 31.823 0.036 0.000 1.040 93 V HN 0.021 nan 8.190 nan 0.000 0.434 94 P HA 0.417 nan 4.420 nan 0.000 0.274 94 P C -0.535 176.803 177.300 0.064 0.000 1.231 94 P CA -0.258 62.869 63.100 0.045 0.000 0.790 94 P CB 1.186 32.909 31.700 0.037 0.000 0.951 95 I N 2.775 123.388 120.570 0.072 0.000 2.337 95 I HA 0.069 4.237 4.170 -0.003 0.000 0.291 95 I C 1.851 178.052 176.117 0.141 0.000 1.046 95 I CA -0.356 60.999 61.300 0.093 0.000 1.324 95 I CB 0.641 38.682 38.000 0.069 0.000 1.409 95 I HN 0.250 nan 8.210 nan 0.000 0.494 96 L N 5.535 126.879 121.223 0.202 0.000 2.131 96 L HA 0.034 4.373 4.340 -0.003 0.000 0.206 96 L C 0.400 177.520 176.870 0.417 0.000 1.087 96 L CA 0.809 55.812 54.840 0.271 0.000 0.767 96 L CB -0.256 42.002 42.059 0.332 0.000 0.917 96 L HN 0.642 nan 8.230 nan 0.000 0.441 97 H N -0.861 118.380 119.070 0.284 0.000 3.020 97 H HA 0.347 4.901 4.556 -0.003 0.000 0.303 97 H C -1.577 173.880 175.328 0.214 0.000 1.332 97 H CA -1.264 54.956 56.048 0.285 0.000 1.282 97 H CB 1.128 31.140 29.762 0.416 0.000 1.928 97 H HN -0.170 nan 8.280 nan 0.000 0.519 98 K N 3.574 123.731 120.400 -0.406 0.000 2.426 98 K HA 0.483 4.802 4.320 -0.003 0.000 0.254 98 K C -1.331 175.041 176.600 -0.381 0.000 0.936 98 K CA -0.715 55.330 56.287 -0.404 0.000 0.801 98 K CB 2.052 34.350 32.500 -0.336 0.000 1.139 98 K HN 0.370 nan 8.250 nan 0.000 0.424 99 F N -1.216 118.539 119.950 -0.326 0.000 2.664 99 F HA 0.508 5.033 4.527 -0.003 0.000 0.317 99 F C -0.555 175.319 175.800 0.123 0.000 1.108 99 F CA -1.305 56.655 58.000 -0.066 0.000 0.957 99 F CB 1.177 40.078 39.000 -0.165 0.000 1.365 99 F HN 0.224 nan 8.300 nan 0.000 0.475 100 E N 2.521 122.904 120.200 0.304 0.000 2.227 100 E HA 0.481 4.829 4.350 -0.003 0.000 0.282 100 E C -0.032 176.681 176.600 0.189 0.000 1.015 100 E CA -0.505 56.020 56.400 0.209 0.000 0.823 100 E CB 1.333 31.120 29.700 0.145 0.000 1.081 100 E HN 0.760 nan 8.360 nan 0.000 0.396 101 L N 1.215 122.485 121.223 0.078 0.000 5.704 101 L HA -0.452 3.886 4.340 -0.003 0.000 0.053 101 L C 1.466 178.459 176.870 0.204 0.000 2.571 101 L CA 1.292 56.186 54.840 0.090 0.000 1.641 101 L CB -1.417 40.702 42.059 0.100 0.000 2.792 101 L HN 0.523 nan 8.230 nan 0.000 0.961 102 S N 0.539 116.364 115.700 0.209 0.000 2.603 102 S HA 0.319 4.787 4.470 -0.003 0.000 0.220 102 S C 0.598 175.401 174.600 0.338 0.000 0.967 102 S CA 0.835 59.191 58.200 0.259 0.000 0.920 102 S CB 0.101 63.393 63.200 0.153 0.000 0.773 102 S HN 1.121 nan 8.310 nan 0.000 0.529 103 G N 1.673 110.682 108.800 0.347 0.000 2.787 103 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.685 103 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.685 103 G C -0.136 174.890 174.900 0.210 0.000 1.437 103 G CA -0.478 44.793 45.100 0.285 0.000 0.872 103 G HN 0.568 nan 8.290 nan 0.000 0.566 104 T N -2.286 112.380 114.554 0.187 0.000 2.910 104 T HA 0.734 5.082 4.350 -0.003 0.000 0.279 104 T C 1.997 176.760 174.700 0.104 0.000 0.989 104 T CA 0.797 62.973 62.100 0.128 0.000 0.968 104 T CB 1.346 70.284 68.868 0.117 0.000 1.135 104 T HN 2.060 nan 8.240 nan 0.000 0.562 105 S N -0.118 115.619 115.700 0.062 0.000 2.423 105 S HA -0.123 4.345 4.470 -0.003 0.000 0.231 105 S C 1.874 176.499 174.600 0.042 0.000 1.014 105 S CA 0.920 59.139 58.200 0.032 0.000 0.965 105 S CB -0.623 62.586 63.200 0.016 0.000 0.785 105 S HN 0.737 nan 8.310 nan 0.000 0.495 106 K N 1.964 122.402 120.400 0.064 0.000 2.097 106 K HA -0.068 4.251 4.320 -0.003 0.000 0.205 106 K C 1.515 178.159 176.600 0.072 0.000 1.050 106 K CA 1.772 58.098 56.287 0.064 0.000 0.938 106 K CB -0.649 31.899 32.500 0.080 0.000 0.718 106 K HN 0.299 nan 8.250 nan 0.000 0.442 107 D N -0.164 120.325 120.400 0.148 0.000 2.144 107 D HA -0.120 4.518 4.640 -0.003 0.000 0.200 107 D C 1.896 178.294 176.300 0.162 0.000 0.978 107 D CA 1.273 55.394 54.000 0.203 0.000 0.833 107 D CB -0.052 40.945 40.800 0.329 0.000 0.961 107 D HN 0.061 nan 8.370 nan 0.000 0.470 108 V N 1.784 121.791 119.914 0.155 0.000 2.343 108 V HA -0.195 3.924 4.120 -0.003 0.000 0.247 108 V C 2.447 178.582 176.094 0.069 0.000 1.051 108 V CA 1.467 63.793 62.300 0.043 0.000 1.036 108 V CB -0.333 31.419 31.823 -0.118 0.000 0.654 108 V HN 0.087 nan 8.190 nan 0.000 0.451 109 E N 0.258 120.471 120.200 0.021 0.000 2.038 109 E HA -0.182 4.167 4.350 -0.003 0.000 0.195 109 E C 2.237 178.828 176.600 -0.014 0.000 1.000 109 E CA 1.336 57.736 56.400 -0.001 0.000 0.803 109 E CB -0.460 29.237 29.700 -0.006 0.000 0.750 109 E HN 0.518 nan 8.360 nan 0.000 0.448 110 L N -0.025 121.158 121.223 -0.066 0.000 2.017 110 L HA -0.175 4.164 4.340 -0.003 0.000 0.208 110 L C 2.510 179.338 176.870 -0.071 0.000 1.073 110 L CA 1.154 55.913 54.840 -0.135 0.000 0.745 110 L CB -0.499 41.352 42.059 -0.347 0.000 0.894 110 L HN 0.064 nan 8.230 nan 0.000 0.432 111 F N 1.431 121.291 119.950 -0.151 0.000 2.075 111 F HA -0.279 4.247 4.527 -0.003 0.000 0.297 111 F C 2.806 178.694 175.800 0.147 0.000 1.113 111 F CA 2.174 60.224 58.000 0.084 0.000 1.218 111 F CB -0.756 38.430 39.000 0.311 0.000 0.984 111 F HN 0.174 nan 8.300 nan 0.000 0.472 112 T N -1.820 112.705 114.554 -0.048 0.000 2.833 112 T HA -0.202 4.146 4.350 -0.003 0.000 0.269 112 T C 1.811 176.475 174.700 -0.060 0.000 1.054 112 T CA 1.312 63.379 62.100 -0.055 0.000 1.135 112 T CB -0.531 68.356 68.868 0.032 0.000 0.869 112 T HN 0.333 nan 8.240 nan 0.000 0.466 113 Q N 0.670 120.427 119.800 -0.072 0.000 2.119 113 Q HA -0.008 4.330 4.340 -0.003 0.000 0.201 113 Q C 2.431 178.360 176.000 -0.119 0.000 0.972 113 Q CA 1.127 56.872 55.803 -0.095 0.000 0.847 113 Q CB -0.267 28.432 28.738 -0.066 0.000 0.903 113 Q HN 0.587 nan 8.270 nan 0.000 0.433 114 E N 0.157 120.295 120.200 -0.103 0.000 2.150 114 E HA -0.072 4.277 4.350 -0.003 0.000 0.193 114 E C 2.170 178.699 176.600 -0.118 0.000 0.985 114 E CA 0.404 56.755 56.400 -0.081 0.000 0.814 114 E CB -0.007 29.687 29.700 -0.009 0.000 0.752 114 E HN 0.109 nan 8.360 nan 0.000 0.466 115 V N 1.166 120.965 119.914 -0.191 0.000 2.358 115 V HA -0.233 3.885 4.120 -0.003 0.000 0.246 115 V C 2.444 178.513 176.094 -0.040 0.000 1.047 115 V CA 1.993 64.218 62.300 -0.127 0.000 1.035 115 V CB -0.380 31.352 31.823 -0.151 0.000 0.658 115 V HN 0.282 nan 8.190 nan 0.000 0.452 116 E N 0.105 120.181 120.200 -0.206 0.000 2.106 116 E HA -0.217 4.132 4.350 -0.003 0.000 0.192 116 E C 2.440 178.835 176.600 -0.341 0.000 0.984 116 E CA 1.146 57.145 56.400 -0.668 0.000 0.806 116 E CB -0.027 29.025 29.700 -1.080 0.000 0.750 116 E HN 0.518 nan 8.360 nan 0.000 0.458 117 R N -0.054 120.322 120.500 -0.207 0.000 2.073 117 R HA -0.099 4.239 4.340 -0.003 0.000 0.234 117 R C 2.467 178.722 176.300 -0.075 0.000 1.134 117 R CA 1.509 57.535 56.100 -0.123 0.000 0.952 117 R CB -0.340 29.911 30.300 -0.082 0.000 0.850 117 R HN 0.138 nan 8.270 nan 0.000 0.433 118 V N 0.647 120.527 119.914 -0.056 0.000 2.427 118 V HA -0.173 3.946 4.120 -0.003 0.000 0.248 118 V C 2.349 178.436 176.094 -0.012 0.000 1.051 118 V CA 1.345 63.629 62.300 -0.027 0.000 1.048 118 V CB -0.255 31.556 31.823 -0.021 0.000 0.666 118 V HN 0.119 nan 8.190 nan 0.000 0.456 119 V N 0.030 119.947 119.914 0.005 0.000 2.358 119 V HA -0.246 3.872 4.120 -0.003 0.000 0.246 119 V C 2.595 178.712 176.094 0.038 0.000 1.047 119 V CA 2.601 64.935 62.300 0.058 0.000 1.035 119 V CB -0.832 31.107 31.823 0.193 0.000 0.658 119 V HN 0.615 nan 8.190 nan 0.000 0.452 120 T N -0.557 113.994 114.554 -0.005 0.000 2.746 120 T HA -0.255 4.094 4.350 -0.003 0.000 0.267 120 T C 1.952 176.650 174.700 -0.003 0.000 1.039 120 T CA 1.919 64.014 62.100 -0.009 0.000 1.142 120 T CB -0.149 68.687 68.868 -0.053 0.000 0.866 120 T HN 0.427 nan 8.240 nan 0.000 0.444 121 K N 0.484 120.877 120.400 -0.011 0.000 2.116 121 K HA 0.060 4.378 4.320 -0.003 0.000 0.203 121 K C 1.726 178.326 176.600 0.001 0.000 1.052 121 K CA 0.994 57.277 56.287 -0.006 0.000 0.952 121 K CB 0.183 32.676 32.500 -0.010 0.000 0.729 121 K HN 0.165 nan 8.250 nan 0.000 0.446 122 S N -0.489 115.211 115.700 0.001 0.000 2.559 122 S HA 0.038 4.507 4.470 -0.003 0.000 0.226 122 S C 1.226 175.830 174.600 0.007 0.000 1.000 122 S CA -0.183 58.018 58.200 0.002 0.000 0.948 122 S CB 0.686 63.881 63.200 -0.008 0.000 0.870 122 S HN 0.250 nan 8.310 nan 0.000 0.497 123 S N 3.003 118.714 115.700 0.018 0.000 2.349 123 S HA -0.114 4.355 4.470 -0.003 0.000 0.216 123 S C 2.279 176.893 174.600 0.024 0.000 1.033 123 S CA 1.465 59.681 58.200 0.027 0.000 1.021 123 S CB -0.632 62.597 63.200 0.049 0.000 0.968 123 S HN 0.572 nan 8.310 nan 0.000 0.426 124 A N 1.867 124.702 122.820 0.026 0.000 1.903 124 A HA -0.251 4.067 4.320 -0.003 0.000 0.219 124 A C 2.150 179.746 177.584 0.020 0.000 1.191 124 A CA 2.414 54.465 52.037 0.024 0.000 0.638 124 A CB -0.967 18.046 19.000 0.022 0.000 0.823 124 A HN 0.742 nan 8.150 nan 0.000 0.451 125 K N -1.299 119.111 120.400 0.017 0.000 1.985 125 K HA -0.129 4.189 4.320 -0.003 0.000 0.210 125 K C 1.369 177.979 176.600 0.017 0.000 1.047 125 K CA 1.226 57.523 56.287 0.016 0.000 0.932 125 K CB -0.299 32.208 32.500 0.012 0.000 0.716 125 K HN 0.408 nan 8.250 nan 0.000 0.439 126 M N 0.000 119.607 119.600 0.012 0.000 2.572 126 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 126 M CA 0.000 55.305 55.300 0.008 0.000 0.988 126 M CB 0.000 32.594 32.600 -0.011 0.000 1.302 126 M HN 0.000 nan 8.290 nan 0.000 0.411