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 3ohp_1_A DATA FIRST_RESID 2 DATA SEQUENCE KHTVEVMISE QEVAQRIREL GQQITEHYQG SSDLVLVGLL RGSFVFMADL DATA SEQUENCE ARQIHLTHQV DFMTASSXXX XXXXXRDVRI LKDLDDDIKG KDVLLVEDII DATA SEQUENCE DTGNTLNKVK EILALREPKS IRICTLLDKP TRREVDVEVN WVGFEIPDEF DATA SEQUENCE VVGVGIDYAQ KYRHLPYIGK VVPLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.611 176.600 0.019 0.000 0.988 2 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 2 K CB 0.000 32.505 32.500 0.008 0.000 1.064 3 H N -1.632 117.436 119.070 -0.003 0.000 2.771 3 H HA 0.890 31.984 4.556 44.229 0.000 0.367 3 H C -0.229 175.077 175.328 -0.036 0.000 1.172 3 H CA -0.107 55.919 56.048 -0.036 0.000 1.186 3 H CB 2.155 31.868 29.762 -0.081 0.000 1.790 3 H HN 0.105 nan 8.280 nan 0.000 0.556 4 T N 0.667 115.335 114.554 0.190 0.000 2.841 4 T HA 0.528 31.416 4.350 44.231 0.000 0.296 4 T C -1.470 173.251 174.700 0.035 0.000 1.166 4 T CA -0.698 61.461 62.100 0.097 0.000 1.007 4 T CB 1.235 70.113 68.868 0.017 0.000 1.253 4 T HN 0.526 nan 8.240 nan 0.000 0.511 5 V N 2.598 122.487 119.914 -0.043 0.000 2.417 5 V HA 0.554 31.212 4.120 44.231 0.000 0.291 5 V C 0.036 176.113 176.094 -0.028 0.000 1.024 5 V CA -0.702 61.537 62.300 -0.101 0.000 0.861 5 V CB 1.376 33.060 31.823 -0.232 0.000 0.985 5 V HN 0.872 nan 8.190 nan 0.000 0.436 6 E N 2.923 123.105 120.200 -0.030 0.000 2.202 6 E HA 0.554 31.442 4.350 44.231 0.000 0.272 6 E C -1.140 175.435 176.600 -0.041 0.000 0.951 6 E CA -0.700 55.670 56.400 -0.050 0.000 0.813 6 E CB 2.155 31.826 29.700 -0.048 0.000 1.151 6 E HN 0.487 nan 8.360 nan 0.000 0.398 7 V N 5.857 125.676 119.914 -0.159 0.000 2.470 7 V HA 0.003 30.662 4.120 44.231 0.000 0.276 7 V C 0.994 177.032 176.094 -0.093 0.000 1.040 7 V CA 0.500 62.678 62.300 -0.203 0.000 1.008 7 V CB 0.996 32.561 31.823 -0.431 0.000 0.990 7 V HN 0.902 nan 8.190 nan 0.000 0.477 8 M N 5.018 124.597 119.600 -0.036 0.000 2.557 8 M HA 0.366 31.384 4.480 44.231 0.000 0.262 8 M C 0.140 176.371 176.300 -0.115 0.000 1.168 8 M CA 1.349 56.606 55.300 -0.071 0.000 1.194 8 M CB 0.588 33.147 32.600 -0.067 0.000 1.311 8 M HN 0.449 nan 8.290 nan 0.000 0.489 9 I N 1.056 121.548 120.570 -0.130 0.000 2.447 9 I HA 0.224 30.932 4.170 44.231 0.000 0.287 9 I C -0.024 176.030 176.117 -0.106 0.000 1.023 9 I CA -0.911 60.257 61.300 -0.220 0.000 1.083 9 I CB 1.933 39.618 38.000 -0.525 0.000 1.245 9 I HN 0.160 nan 8.210 nan 0.000 0.434 10 S N 4.125 119.779 115.700 -0.078 0.000 2.593 10 S HA 0.101 31.110 4.470 44.231 0.000 0.269 10 S C 1.083 175.702 174.600 0.031 0.000 1.334 10 S CA -0.345 57.841 58.200 -0.024 0.000 1.015 10 S CB 1.712 64.890 63.200 -0.037 0.000 0.912 10 S HN 0.753 nan 8.310 nan 0.000 0.541 11 E N 0.833 121.082 120.200 0.082 0.000 2.070 11 E HA -0.245 30.644 4.350 44.231 0.000 0.197 11 E C 1.737 178.381 176.600 0.073 0.000 1.004 11 E CA 1.717 58.171 56.400 0.091 0.000 0.805 11 E CB -0.255 29.508 29.700 0.105 0.000 0.744 11 E HN 0.750 nan 8.360 nan 0.000 0.451 12 Q N 0.229 120.064 119.800 0.058 0.000 2.119 12 Q HA -0.130 30.748 4.340 44.231 0.000 0.201 12 Q C 2.085 178.135 176.000 0.084 0.000 0.972 12 Q CA 0.994 56.834 55.803 0.062 0.000 0.847 12 Q CB -0.249 28.516 28.738 0.044 0.000 0.903 12 Q HN 0.459 nan 8.270 nan 0.000 0.433 13 E N -0.073 120.177 120.200 0.083 0.000 2.051 13 E HA -0.141 30.748 4.350 44.231 0.000 0.192 13 E C 2.071 178.830 176.600 0.265 0.000 0.991 13 E CA 1.075 57.562 56.400 0.144 0.000 0.799 13 E CB 0.239 29.990 29.700 0.086 0.000 0.748 13 E HN 0.072 nan 8.360 nan 0.000 0.449 14 V N 1.121 121.145 119.914 0.183 0.000 2.287 14 V HA -0.315 30.344 4.120 44.231 0.000 0.248 14 V C 2.384 178.616 176.094 0.229 0.000 1.053 14 V CA 1.968 64.424 62.300 0.261 0.000 1.027 14 V CB -0.783 31.113 31.823 0.122 0.000 0.646 14 V HN 0.409 nan 8.190 nan 0.000 0.447 15 A N -0.590 122.319 122.820 0.148 0.000 1.902 15 A HA -0.303 30.556 4.320 44.231 0.000 0.217 15 A C 2.174 179.819 177.584 0.103 0.000 1.181 15 A CA 2.197 54.303 52.037 0.114 0.000 0.623 15 A CB -0.580 18.470 19.000 0.084 0.000 0.818 15 A HN 0.550 nan 8.150 nan 0.000 0.443 16 Q N -0.240 119.624 119.800 0.105 0.000 2.084 16 Q HA -0.201 30.678 4.340 44.231 0.000 0.202 16 Q C 2.155 178.193 176.000 0.063 0.000 0.978 16 Q CA 2.210 58.060 55.803 0.080 0.000 0.844 16 Q CB -0.317 28.469 28.738 0.080 0.000 0.898 16 Q HN 0.483 nan 8.270 nan 0.000 0.426 17 R N 0.102 120.653 120.500 0.086 0.000 2.081 17 R HA 0.001 30.880 4.340 44.231 0.000 0.235 17 R C 2.094 178.398 176.300 0.006 0.000 1.131 17 R CA 1.734 57.818 56.100 -0.027 0.000 0.960 17 R CB -0.704 29.468 30.300 -0.212 0.000 0.856 17 R HN 0.493 nan 8.270 nan 0.000 0.436 18 I N -0.015 120.608 120.570 0.090 0.000 2.394 18 I HA -0.209 30.500 4.170 44.231 0.000 0.251 18 I C 2.562 178.690 176.117 0.019 0.000 1.136 18 I CA 1.102 62.467 61.300 0.108 0.000 1.425 18 I CB -0.322 37.780 38.000 0.171 0.000 1.079 18 I HN 0.233 nan 8.210 nan 0.000 0.425 19 R N 1.428 121.940 120.500 0.021 0.000 2.081 19 R HA -0.208 30.671 4.340 44.231 0.000 0.235 19 R C 2.012 178.299 176.300 -0.021 0.000 1.131 19 R CA 1.800 57.899 56.100 -0.002 0.000 0.960 19 R CB -0.076 30.238 30.300 0.025 0.000 0.856 19 R HN 0.397 nan 8.270 nan 0.000 0.436 20 E N 0.485 120.677 120.200 -0.014 0.000 2.047 20 E HA -0.162 30.727 4.350 44.231 0.000 0.191 20 E C 2.158 178.730 176.600 -0.046 0.000 0.987 20 E CA 1.327 57.715 56.400 -0.020 0.000 0.799 20 E CB -0.109 29.581 29.700 -0.017 0.000 0.752 20 E HN 0.325 nan 8.360 nan 0.000 0.449 21 L N 0.579 121.766 121.223 -0.061 0.000 2.013 21 L HA -0.179 30.700 4.340 44.231 0.000 0.212 21 L C 2.621 179.336 176.870 -0.259 0.000 1.073 21 L CA 1.403 56.160 54.840 -0.138 0.000 0.753 21 L CB -0.900 41.120 42.059 -0.064 0.000 0.890 21 L HN 0.283 nan 8.230 nan 0.000 0.432 22 G N -1.008 107.670 108.800 -0.203 0.000 2.440 22 G HA2 -0.275 30.224 3.960 44.231 0.000 0.218 22 G HA3 -0.275 30.224 3.960 44.231 0.000 0.218 22 G C 1.502 176.272 174.900 -0.216 0.000 1.154 22 G CA 0.512 45.459 45.100 -0.254 0.000 0.767 22 G HN 0.401 nan 8.290 nan 0.000 0.552 23 Q N -0.289 119.435 119.800 -0.127 0.000 2.050 23 Q HA -0.134 30.744 4.340 44.231 0.000 0.202 23 Q C 2.797 178.769 176.000 -0.047 0.000 0.980 23 Q CA 1.570 57.342 55.803 -0.053 0.000 0.840 23 Q CB -0.146 28.589 28.738 -0.005 0.000 0.898 23 Q HN 0.594 nan 8.270 nan 0.000 0.424 24 Q N -0.028 119.730 119.800 -0.070 0.000 2.172 24 Q HA -0.084 30.794 4.340 44.231 0.000 0.200 24 Q C 1.980 177.934 176.000 -0.076 0.000 0.964 24 Q CA 0.891 56.699 55.803 0.009 0.000 0.855 24 Q CB 0.065 28.883 28.738 0.134 0.000 0.918 24 Q HN 0.413 nan 8.270 nan 0.000 0.444 25 I N 0.130 120.470 120.570 -0.383 0.000 2.286 25 I HA -0.216 30.492 4.170 44.231 0.000 0.245 25 I C 2.071 178.149 176.117 -0.065 0.000 1.104 25 I CA 0.989 62.004 61.300 -0.475 0.000 1.397 25 I CB -0.250 37.319 38.000 -0.719 0.000 1.072 25 I HN 0.182 nan 8.210 nan 0.000 0.417 26 T N 0.097 114.601 114.554 -0.084 0.000 2.652 26 T HA -0.253 30.636 4.350 44.231 0.000 0.267 26 T C 1.790 176.528 174.700 0.065 0.000 1.039 26 T CA 1.904 64.005 62.100 0.002 0.000 1.153 26 T CB -0.249 68.615 68.868 -0.006 0.000 0.863 26 T HN 0.299 nan 8.240 nan 0.000 0.428 27 E N 0.835 121.069 120.200 0.056 0.000 2.058 27 E HA -0.210 30.679 4.350 44.231 0.000 0.194 27 E C 2.027 178.668 176.600 0.067 0.000 0.997 27 E CA 1.521 57.960 56.400 0.065 0.000 0.801 27 E CB -0.517 29.224 29.700 0.068 0.000 0.746 27 E HN 0.634 nan 8.360 nan 0.000 0.450 28 H N -1.063 118.003 119.070 -0.007 0.000 2.319 28 H HA -0.166 30.930 4.556 44.232 0.000 0.299 28 H C 0.918 176.113 175.328 -0.221 0.000 1.092 28 H CA 1.878 57.867 56.048 -0.099 0.000 1.302 28 H CB -0.112 29.617 29.762 -0.054 0.000 1.373 28 H HN 0.349 nan 8.280 nan 0.000 0.497 29 Y N 0.967 121.343 120.300 0.127 0.000 2.470 29 Y HA 0.079 31.168 4.550 44.232 0.000 0.284 29 Y C 0.838 176.740 175.900 0.004 0.000 1.188 29 Y CA -0.402 57.728 58.100 0.050 0.000 1.269 29 Y CB 0.129 38.626 38.460 0.063 0.000 1.094 29 Y HN 0.138 nan 8.280 nan 0.000 0.518 30 Q N 0.920 120.779 119.800 0.099 0.000 2.368 30 Q HA 0.123 31.001 4.340 44.231 0.000 0.331 30 Q C 1.337 177.368 176.000 0.052 0.000 1.086 30 Q CA 1.409 57.250 55.803 0.065 0.000 1.031 30 Q CB 0.210 28.967 28.738 0.031 0.000 1.125 30 Q HN 0.674 nan 8.270 nan 0.000 0.389 31 G N 2.396 111.228 108.800 0.054 0.000 2.179 31 G HA2 -0.305 30.193 3.960 44.231 0.000 0.260 31 G HA3 -0.305 30.193 3.960 44.231 0.000 0.260 31 G C 0.209 175.141 174.900 0.053 0.000 0.977 31 G CA 0.494 45.619 45.100 0.041 0.000 0.641 31 G HN 0.928 nan 8.290 nan 0.000 0.533 32 S N 0.526 116.279 115.700 0.089 0.000 2.505 32 S HA 0.528 31.537 4.470 44.231 0.000 0.276 32 S C 1.655 176.291 174.600 0.060 0.000 1.274 32 S CA 0.759 59.017 58.200 0.096 0.000 1.053 32 S CB 0.931 64.237 63.200 0.177 0.000 0.919 32 S HN 1.099 nan 8.310 nan 0.000 0.490 33 S N 3.003 118.728 115.700 0.042 0.000 2.558 33 S HA 0.173 31.181 4.470 44.231 0.000 0.217 33 S C -0.010 174.601 174.600 0.019 0.000 0.975 33 S CA -0.119 58.098 58.200 0.028 0.000 0.912 33 S CB 0.023 63.236 63.200 0.022 0.000 0.776 33 S HN 0.781 nan 8.310 nan 0.000 0.526 34 D N 1.426 121.835 120.400 0.016 0.000 2.879 34 D HA 0.268 31.447 4.640 44.231 0.000 0.351 34 D C -1.144 175.134 176.300 -0.037 0.000 1.239 34 D CA -0.318 53.681 54.000 -0.002 0.000 0.771 34 D CB 0.894 41.697 40.800 0.006 0.000 1.176 34 D HN 0.213 nan 8.370 nan 0.000 0.496 35 L N 1.415 122.596 121.223 -0.070 0.000 2.331 35 L HA 0.389 31.267 4.340 44.231 0.000 0.278 35 L C -0.808 175.990 176.870 -0.120 0.000 1.106 35 L CA -0.225 54.499 54.840 -0.193 0.000 0.824 35 L CB 1.504 43.376 42.059 -0.311 0.000 1.142 35 L HN -0.082 nan 8.230 nan 0.000 0.443 36 V N 6.841 126.661 119.914 -0.156 0.000 2.577 36 V HA 0.467 31.126 4.120 44.231 0.000 0.303 36 V C -0.813 175.193 176.094 -0.148 0.000 1.042 36 V CA -0.710 61.527 62.300 -0.104 0.000 0.872 36 V CB 1.910 33.687 31.823 -0.076 0.000 0.998 36 V HN 0.660 nan 8.190 nan 0.000 0.423 37 L N 6.995 128.139 121.223 -0.133 0.000 2.276 37 L HA 0.594 31.473 4.340 44.231 0.000 0.286 37 L C -0.586 176.162 176.870 -0.205 0.000 1.061 37 L CA -0.646 54.089 54.840 -0.174 0.000 0.807 37 L CB 1.587 43.536 42.059 -0.184 0.000 1.177 37 L HN 0.392 nan 8.230 nan 0.000 0.429 38 V N 2.503 122.318 119.914 -0.165 0.000 2.378 38 V HA 0.498 31.156 4.120 44.231 0.000 0.288 38 V C 0.637 176.663 176.094 -0.112 0.000 1.016 38 V CA -0.533 61.663 62.300 -0.174 0.000 0.840 38 V CB 1.564 33.343 31.823 -0.074 0.000 0.994 38 V HN 0.908 nan 8.190 nan 0.000 0.431 39 G N 4.011 112.711 108.800 -0.166 0.000 2.425 39 G HA2 0.608 31.107 3.960 44.231 0.000 0.302 39 G HA3 0.608 31.107 3.960 44.231 0.000 0.302 39 G C -1.046 174.023 174.900 0.283 0.000 1.159 39 G CA -0.581 44.604 45.100 0.141 0.000 0.865 39 G HN 0.485 nan 8.290 nan 0.000 0.515 40 L N 1.154 122.527 121.223 0.251 0.000 2.257 40 L HA 0.368 31.246 4.340 44.231 0.000 0.290 40 L C 0.425 177.426 176.870 0.218 0.000 1.044 40 L CA -0.073 54.894 54.840 0.211 0.000 0.810 40 L CB 1.257 43.404 42.059 0.147 0.000 1.193 40 L HN 0.293 nan 8.230 nan 0.000 0.425 41 L N 3.499 124.830 121.223 0.179 0.000 2.418 41 L HA 0.381 31.259 4.340 44.231 0.000 0.265 41 L C 1.427 178.343 176.870 0.076 0.000 1.143 41 L CA -0.370 54.528 54.840 0.098 0.000 0.809 41 L CB 0.981 43.025 42.059 -0.026 0.000 1.124 41 L HN 0.635 nan 8.230 nan 0.000 0.456 42 R N 1.282 121.823 120.500 0.070 0.000 2.210 42 R HA 0.009 30.888 4.340 44.231 0.000 0.203 42 R C 1.987 178.432 176.300 0.242 0.000 1.010 42 R CA 0.759 56.910 56.100 0.086 0.000 1.008 42 R CB -0.083 30.242 30.300 0.042 0.000 0.923 42 R HN 0.963 nan 8.270 nan 0.000 0.469 43 G N 0.127 109.045 108.800 0.197 0.000 2.450 43 G HA2 -0.242 30.257 3.960 44.231 0.000 0.220 43 G HA3 -0.242 30.257 3.960 44.231 0.000 0.220 43 G C 1.313 176.342 174.900 0.216 0.000 1.130 43 G CA 0.712 45.930 45.100 0.197 0.000 0.760 43 G HN 0.203 nan 8.290 nan 0.000 0.557 44 S N 0.567 116.425 115.700 0.263 0.000 2.474 44 S HA -0.057 30.951 4.470 44.231 0.000 0.235 44 S C 1.816 176.602 174.600 0.309 0.000 0.997 44 S CA 1.063 59.443 58.200 0.299 0.000 0.949 44 S CB -0.361 63.038 63.200 0.331 0.000 0.766 44 S HN 0.647 nan 8.310 nan 0.000 0.517 45 F N 1.211 121.270 119.950 0.181 0.000 2.171 45 F HA -0.053 4.490 4.527 0.028 0.000 0.300 45 F C 1.803 177.697 175.800 0.158 0.000 1.090 45 F CA 0.688 58.791 58.000 0.172 0.000 1.293 45 F CB -0.802 38.199 39.000 0.003 0.000 1.013 45 F HN -0.018 nan 8.300 nan 0.000 0.486 46 V N 0.576 120.040 119.914 -0.750 0.000 2.283 46 V HA -0.229 30.430 4.120 44.231 0.000 0.243 46 V C 2.306 178.353 176.094 -0.078 0.000 1.039 46 V CA 1.922 63.909 62.300 -0.521 0.000 1.016 46 V CB -1.085 30.406 31.823 -0.553 0.000 0.650 46 V HN 0.475 nan 8.190 nan 0.000 0.449 47 F N 0.156 120.029 119.950 -0.129 0.000 2.091 47 F HA -0.234 30.817 4.527 44.206 0.000 0.299 47 F C 2.407 178.205 175.800 -0.004 0.000 1.103 47 F CA 1.744 59.722 58.000 -0.037 0.000 1.228 47 F CB -0.436 38.563 39.000 -0.002 0.000 0.984 47 F HN 0.014 nan 8.300 nan 0.000 0.477 48 M N 0.258 119.800 119.600 -0.097 0.000 2.082 48 M HA -0.228 30.791 4.480 44.231 0.000 0.258 48 M C 2.502 178.748 176.300 -0.090 0.000 1.069 48 M CA 1.962 57.173 55.300 -0.147 0.000 1.102 48 M CB -1.582 31.080 32.600 0.103 0.000 1.336 48 M HN 0.333 nan 8.290 nan 0.000 0.404 49 A N -0.029 122.799 122.820 0.012 0.000 1.902 49 A HA -0.196 30.663 4.320 44.231 0.000 0.217 49 A C 1.795 179.369 177.584 -0.016 0.000 1.181 49 A CA 2.137 54.195 52.037 0.034 0.000 0.623 49 A CB -0.760 18.284 19.000 0.073 0.000 0.818 49 A HN 0.440 nan 8.150 nan 0.000 0.443 50 D N -0.726 119.654 120.400 -0.033 0.000 2.123 50 D HA -0.075 31.104 4.640 44.231 0.000 0.200 50 D C 1.838 178.086 176.300 -0.086 0.000 0.976 50 D CA 1.005 54.991 54.000 -0.023 0.000 0.831 50 D CB -0.341 40.481 40.800 0.037 0.000 0.974 50 D HN 0.321 nan 8.370 nan 0.000 0.469 51 L N 0.857 121.951 121.223 -0.214 0.000 2.027 51 L HA -0.019 30.860 4.340 44.231 0.000 0.206 51 L C 2.087 178.818 176.870 -0.233 0.000 1.074 51 L CA 1.650 56.303 54.840 -0.311 0.000 0.745 51 L CB -0.773 40.885 42.059 -0.669 0.000 0.898 51 L HN -0.019 nan 8.230 nan 0.000 0.433 52 A N -0.433 122.289 122.820 -0.164 0.000 1.940 52 A HA -0.251 30.608 4.320 44.231 0.000 0.219 52 A C 2.404 179.993 177.584 0.008 0.000 1.176 52 A CA 1.938 53.968 52.037 -0.010 0.000 0.631 52 A CB -0.614 18.435 19.000 0.082 0.000 0.814 52 A HN 0.518 nan 8.150 nan 0.000 0.446 53 R N -0.954 119.527 120.500 -0.033 0.000 2.235 53 R HA -0.018 30.861 4.340 44.231 0.000 0.213 53 R C 1.276 177.527 176.300 -0.082 0.000 1.059 53 R CA 0.874 56.963 56.100 -0.019 0.000 0.997 53 R CB 0.017 30.320 30.300 0.004 0.000 0.884 53 R HN 0.473 nan 8.270 nan 0.000 0.462 54 Q N -0.038 119.662 119.800 -0.166 0.000 2.319 54 Q HA 0.185 31.064 4.340 44.231 0.000 0.202 54 Q C 0.007 175.694 176.000 -0.521 0.000 0.896 54 Q CA 0.337 55.962 55.803 -0.297 0.000 0.942 54 Q CB 0.765 29.395 28.738 -0.181 0.000 1.083 54 Q HN 0.319 nan 8.270 nan 0.000 0.510 55 I N 2.070 122.408 120.570 -0.387 0.000 2.297 55 I HA 0.093 30.802 4.170 44.231 0.000 0.291 55 I C 0.116 176.091 176.117 -0.237 0.000 1.033 55 I CA -0.492 60.598 61.300 -0.349 0.000 1.253 55 I CB 0.707 38.487 38.000 -0.366 0.000 1.396 55 I HN -0.056 nan 8.210 nan 0.000 0.476 56 H N 7.932 127.001 119.070 -0.002 0.000 2.638 56 H HA 0.472 31.568 4.556 44.233 0.000 0.232 56 H C -0.512 174.840 175.328 0.039 0.000 1.756 56 H CA 0.062 56.124 56.048 0.024 0.000 1.234 56 H CB -0.147 29.622 29.762 0.012 0.000 1.616 56 H HN 0.394 nan 8.280 nan 0.000 0.510 57 L N 0.244 121.560 121.223 0.155 0.000 2.434 57 L HA 0.231 31.110 4.340 44.231 0.000 0.260 57 L C 0.263 177.262 176.870 0.214 0.000 0.983 57 L CA -0.818 54.105 54.840 0.140 0.000 0.820 57 L CB 2.481 44.590 42.059 0.082 0.000 1.361 57 L HN 0.037 nan 8.230 nan 0.000 0.410 58 T N 2.374 117.000 114.554 0.120 0.000 2.853 58 T HA 0.271 31.159 4.350 44.231 0.000 0.298 58 T C -0.438 174.329 174.700 0.111 0.000 0.978 58 T CA 0.134 62.271 62.100 0.062 0.000 1.152 58 T CB -0.349 68.532 68.868 0.022 0.000 0.914 58 T HN 0.621 nan 8.240 nan 0.000 0.539 59 H N 1.025 120.059 119.070 -0.059 0.000 2.948 59 H HA 0.460 31.552 4.556 44.227 0.000 0.315 59 H C -1.253 174.023 175.328 -0.087 0.000 1.360 59 H CA -1.119 54.875 56.048 -0.089 0.000 1.125 59 H CB 1.087 30.768 29.762 -0.133 0.000 1.844 59 H HN 0.467 nan 8.280 nan 0.000 0.529 60 Q N 0.475 120.279 119.800 0.005 0.000 2.241 60 Q HA 0.646 31.525 4.340 44.231 0.000 0.262 60 Q C -0.790 175.182 176.000 -0.046 0.000 1.014 60 Q CA -1.332 54.431 55.803 -0.066 0.000 0.885 60 Q CB 3.095 31.803 28.738 -0.050 0.000 1.311 60 Q HN 0.352 nan 8.270 nan 0.000 0.461 61 V N 0.610 120.462 119.914 -0.104 0.000 2.735 61 V HA 0.501 31.159 4.120 44.231 0.000 0.310 61 V C -0.783 175.169 176.094 -0.238 0.000 1.061 61 V CA -0.622 61.570 62.300 -0.181 0.000 0.913 61 V CB 2.122 33.836 31.823 -0.181 0.000 1.005 61 V HN 0.750 nan 8.190 nan 0.000 0.428 62 D N 1.111 121.273 120.400 -0.396 0.000 2.643 62 D HA 0.640 31.819 4.640 44.231 0.000 0.283 62 D C -1.802 174.131 176.300 -0.612 0.000 1.242 62 D CA -0.197 53.607 54.000 -0.326 0.000 0.863 62 D CB 2.498 43.223 40.800 -0.124 0.000 1.382 62 D HN 0.272 nan 8.370 nan 0.000 0.444 63 F N 0.322 120.285 119.950 0.021 0.000 2.613 63 F HA 0.531 31.614 4.527 44.259 0.000 0.310 63 F C -0.030 175.785 175.800 0.025 0.000 1.085 63 F CA -0.868 57.149 58.000 0.029 0.000 0.945 63 F CB 2.316 41.334 39.000 0.030 0.000 1.298 63 F HN 0.125 nan 8.300 nan 0.000 0.455 64 M N 0.927 120.674 119.600 0.245 0.000 2.591 64 M HA 0.629 31.648 4.480 44.231 0.000 0.306 64 M C -1.434 174.947 176.300 0.136 0.000 1.190 64 M CA -0.107 55.280 55.300 0.146 0.000 0.889 64 M CB 2.332 34.989 32.600 0.096 0.000 1.728 64 M HN 0.577 nan 8.290 nan 0.000 0.458 65 T N 2.992 117.597 114.554 0.085 0.000 2.809 65 T HA 0.728 31.616 4.350 44.231 0.000 0.296 65 T C -0.641 174.088 174.700 0.050 0.000 1.015 65 T CA -0.633 61.504 62.100 0.061 0.000 0.954 65 T CB 1.011 69.898 68.868 0.031 0.000 0.950 65 T HN 0.714 nan 8.240 nan 0.000 0.450 66 A N 2.220 125.072 122.820 0.053 0.000 2.269 66 A HA 0.715 31.574 4.320 44.231 0.000 0.319 66 A C 1.489 179.094 177.584 0.034 0.000 1.110 66 A CA -0.366 51.696 52.037 0.043 0.000 0.847 66 A CB 0.667 19.695 19.000 0.046 0.000 1.161 66 A HN 0.805 nan 8.150 nan 0.000 0.497 67 S N 0.362 116.078 115.700 0.028 0.000 2.371 67 S HA 0.315 31.324 4.470 44.231 0.000 0.221 67 S C 0.638 175.250 174.600 0.020 0.000 1.036 67 S CA 0.913 59.125 58.200 0.021 0.000 0.965 67 S CB -0.588 62.622 63.200 0.017 0.000 0.845 67 S HN 1.944 nan 8.310 nan 0.000 0.475 78 D N 2.397 122.804 120.400 0.010 0.000 2.423 78 D HA 0.134 31.313 4.640 44.231 0.000 0.238 78 D C -0.139 176.169 176.300 0.014 0.000 1.142 78 D CA 0.304 54.311 54.000 0.011 0.000 0.884 78 D CB 1.006 41.812 40.800 0.010 0.000 1.199 78 D HN -0.176 nan 8.370 nan 0.000 0.438 79 V N 3.646 123.569 119.914 0.016 0.000 2.368 79 V HA 0.238 30.896 4.120 44.231 0.000 0.266 79 V C 0.732 176.837 176.094 0.018 0.000 1.045 79 V CA -0.222 62.089 62.300 0.019 0.000 0.899 79 V CB 0.226 32.062 31.823 0.022 0.000 1.006 79 V HN 0.310 nan 8.190 nan 0.000 0.470 80 R N 4.585 125.096 120.500 0.018 0.000 2.787 80 R HA 0.622 31.500 4.340 44.231 0.000 0.271 80 R C -1.002 175.311 176.300 0.021 0.000 0.993 80 R CA -1.030 55.081 56.100 0.017 0.000 0.993 80 R CB 1.835 32.143 30.300 0.014 0.000 1.155 80 R HN 0.423 nan 8.270 nan 0.000 0.486 81 I N 3.847 124.429 120.570 0.020 0.000 2.291 81 I HA 0.076 30.784 4.170 44.231 0.000 0.290 81 I C 1.196 177.326 176.117 0.021 0.000 1.050 81 I CA 0.077 61.391 61.300 0.024 0.000 1.245 81 I CB 0.745 38.760 38.000 0.025 0.000 1.405 81 I HN 0.631 nan 8.210 nan 0.000 0.478 82 L N 4.278 125.514 121.223 0.021 0.000 2.240 82 L HA 0.008 30.887 4.340 44.231 0.000 0.211 82 L C 0.676 177.555 176.870 0.015 0.000 1.106 82 L CA 0.843 55.691 54.840 0.015 0.000 0.793 82 L CB -0.217 41.849 42.059 0.011 0.000 0.927 82 L HN 0.465 nan 8.230 nan 0.000 0.446 83 K N 0.011 120.426 120.400 0.024 0.000 2.619 83 K HA 0.240 31.099 4.320 44.231 0.000 0.251 83 K C -1.290 175.336 176.600 0.043 0.000 0.987 83 K CA -0.404 55.900 56.287 0.028 0.000 0.844 83 K CB 1.384 33.897 32.500 0.022 0.000 1.237 83 K HN -0.222 nan 8.250 nan 0.000 0.447 84 D N 2.406 122.830 120.400 0.039 0.000 2.423 84 D HA 0.247 31.426 4.640 44.231 0.000 0.255 84 D C -0.110 176.222 176.300 0.054 0.000 1.174 84 D CA -0.444 53.581 54.000 0.043 0.000 1.008 84 D CB 0.759 41.578 40.800 0.031 0.000 1.101 84 D HN 0.452 nan 8.370 nan 0.000 0.516 85 L N 1.773 123.025 121.223 0.048 0.000 2.529 85 L HA -0.063 30.816 4.340 44.231 0.000 0.287 85 L C 1.578 178.471 176.870 0.039 0.000 1.241 85 L CA 0.757 55.623 54.840 0.044 0.000 0.857 85 L CB 0.014 42.086 42.059 0.023 0.000 1.113 85 L HN 0.369 nan 8.230 nan 0.000 0.504 86 D N 0.167 120.592 120.400 0.042 0.000 2.213 86 D HA -0.005 31.174 4.640 44.231 0.000 0.205 86 D C 0.082 176.393 176.300 0.018 0.000 0.961 86 D CA 0.916 54.936 54.000 0.032 0.000 0.853 86 D CB 0.380 41.203 40.800 0.040 0.000 0.967 86 D HN 0.529 nan 8.370 nan 0.000 0.496 87 D N 0.562 120.968 120.400 0.010 0.000 2.414 87 D HA 0.179 31.358 4.640 44.231 0.000 0.241 87 D C -0.368 175.932 176.300 0.001 0.000 1.008 87 D CA -0.502 53.499 54.000 0.002 0.000 1.001 87 D CB 1.576 42.372 40.800 -0.006 0.000 1.277 87 D HN -0.215 nan 8.370 nan 0.000 0.538 88 D N 0.509 120.909 120.400 -0.000 0.000 2.372 88 D HA 0.168 31.346 4.640 44.231 0.000 0.243 88 D C 1.102 177.400 176.300 -0.002 0.000 1.121 88 D CA -0.032 53.969 54.000 0.001 0.000 0.898 88 D CB 1.135 41.936 40.800 0.002 0.000 1.202 88 D HN 0.362 nan 8.370 nan 0.000 0.428 89 I N -1.884 118.686 120.570 0.001 0.000 4.240 89 I HA 0.222 30.931 4.170 44.231 0.000 0.331 89 I C 0.629 176.749 176.117 0.006 0.000 1.381 89 I CA -0.547 60.753 61.300 -0.000 0.000 1.136 89 I CB 0.268 38.267 38.000 -0.001 0.000 1.137 89 I HN -0.007 nan 8.210 nan 0.000 0.411 90 K N 2.807 123.212 120.400 0.008 0.000 2.491 90 K HA 0.116 30.975 4.320 44.231 0.000 0.279 90 K C 1.280 177.887 176.600 0.012 0.000 1.026 90 K CA 1.436 57.729 56.287 0.010 0.000 1.070 90 K CB 0.095 32.601 32.500 0.009 0.000 0.887 90 K HN 0.561 nan 8.250 nan 0.000 0.481 91 G N 3.100 111.910 108.800 0.016 0.000 2.166 91 G HA2 -0.304 30.195 3.960 44.231 0.000 0.260 91 G HA3 -0.304 30.195 3.960 44.231 0.000 0.260 91 G C -0.299 174.613 174.900 0.021 0.000 0.986 91 G CA 0.647 45.759 45.100 0.019 0.000 0.683 91 G HN 0.602 nan 8.290 nan 0.000 0.527 92 K N 0.183 120.594 120.400 0.018 0.000 2.166 92 K HA 0.419 31.277 4.320 44.231 0.000 0.245 92 K C -0.854 175.762 176.600 0.026 0.000 0.967 92 K CA -0.955 55.340 56.287 0.013 0.000 0.863 92 K CB 1.097 33.595 32.500 -0.004 0.000 1.107 92 K HN 0.032 nan 8.250 nan 0.000 0.436 93 D N 1.919 122.332 120.400 0.022 0.000 2.316 93 D HA 0.141 31.320 4.640 44.231 0.000 0.245 93 D C -0.599 175.672 176.300 -0.048 0.000 1.171 93 D CA -0.105 53.923 54.000 0.047 0.000 0.856 93 D CB 1.353 42.224 40.800 0.119 0.000 1.090 93 D HN 0.021 nan 8.370 nan 0.000 0.476 94 V N 3.922 123.842 119.914 0.009 0.000 2.398 94 V HA 0.280 30.939 4.120 44.231 0.000 0.286 94 V C 0.274 176.375 176.094 0.012 0.000 1.026 94 V CA -0.793 61.494 62.300 -0.021 0.000 0.868 94 V CB 2.127 33.955 31.823 0.008 0.000 0.982 94 V HN 0.383 nan 8.190 nan 0.000 0.443 95 L N 5.834 127.024 121.223 -0.055 0.000 2.294 95 L HA 0.500 31.378 4.340 44.231 0.000 0.283 95 L C -1.029 175.843 176.870 0.004 0.000 1.015 95 L CA -0.774 54.072 54.840 0.010 0.000 0.831 95 L CB 1.452 43.453 42.059 -0.098 0.000 1.217 95 L HN 0.488 nan 8.230 nan 0.000 0.420 96 L N 5.537 126.797 121.223 0.061 0.000 2.367 96 L HA 0.277 31.156 4.340 44.231 0.000 0.275 96 L C -0.086 176.838 176.870 0.090 0.000 1.129 96 L CA 0.306 55.183 54.840 0.061 0.000 0.839 96 L CB 1.468 43.573 42.059 0.077 0.000 1.133 96 L HN 0.240 nan 8.230 nan 0.000 0.453 97 V N 3.920 123.883 119.914 0.081 0.000 2.407 97 V HA 0.463 31.122 4.120 44.231 0.000 0.291 97 V C -0.076 176.152 176.094 0.224 0.000 1.018 97 V CA -0.750 61.629 62.300 0.130 0.000 0.842 97 V CB 1.522 33.339 31.823 -0.011 0.000 0.996 97 V HN 0.621 nan 8.190 nan 0.000 0.426 98 E N 2.716 123.100 120.200 0.306 0.000 2.227 98 E HA 0.281 31.170 4.350 44.231 0.000 0.268 98 E C -0.019 176.731 176.600 0.251 0.000 0.907 98 E CA -0.438 56.108 56.400 0.243 0.000 0.786 98 E CB 2.401 32.194 29.700 0.155 0.000 1.191 98 E HN 0.825 nan 8.360 nan 0.000 0.411 99 D N 2.163 122.662 120.400 0.165 0.000 2.103 99 D HA -0.040 31.139 4.640 44.231 0.000 0.199 99 D C 1.002 177.278 176.300 -0.040 0.000 0.978 99 D CA 0.736 54.763 54.000 0.045 0.000 0.829 99 D CB 0.751 41.594 40.800 0.072 0.000 0.981 99 D HN 0.345 nan 8.370 nan 0.000 0.464 100 I N -0.767 119.811 120.570 0.015 0.000 2.692 100 I HA 0.371 31.079 4.170 44.231 0.000 0.293 100 I C -1.709 174.424 176.117 0.026 0.000 1.200 100 I CA -1.015 60.287 61.300 0.003 0.000 1.036 100 I CB 2.292 40.294 38.000 0.004 0.000 1.258 100 I HN -0.212 nan 8.210 nan 0.000 0.421 101 I N 7.033 127.615 120.570 0.020 0.000 2.362 101 I HA 0.367 31.075 4.170 44.231 0.000 0.289 101 I C -0.561 175.563 176.117 0.013 0.000 0.994 101 I CA -0.228 61.087 61.300 0.025 0.000 1.158 101 I CB 1.531 39.548 38.000 0.029 0.000 1.315 101 I HN 0.688 nan 8.210 nan 0.000 0.451 102 D N 1.599 122.006 120.400 0.012 0.000 3.137 102 D HA -0.041 31.138 4.640 44.231 0.000 0.236 102 D C 1.658 177.959 176.300 0.001 0.000 1.557 102 D CA 0.759 54.759 54.000 0.001 0.000 1.305 102 D CB -0.471 40.326 40.800 -0.004 0.000 1.065 102 D HN 0.446 nan 8.370 nan 0.000 0.290 103 T N -3.114 111.443 114.554 0.005 0.000 2.904 103 T HA 0.245 31.134 4.350 44.231 0.000 0.267 103 T C 1.996 176.701 174.700 0.008 0.000 1.059 103 T CA 1.578 63.681 62.100 0.005 0.000 1.137 103 T CB -0.636 68.236 68.868 0.008 0.000 0.879 103 T HN 0.788 nan 8.240 nan 0.000 0.467 104 G N 1.262 110.071 108.800 0.014 0.000 2.179 104 G HA2 -0.362 30.137 3.960 44.231 0.000 0.260 104 G HA3 -0.362 30.137 3.960 44.231 0.000 0.260 104 G C 0.756 175.668 174.900 0.019 0.000 0.977 104 G CA 0.569 45.680 45.100 0.018 0.000 0.641 104 G HN 0.593 nan 8.290 nan 0.000 0.533 105 N N -0.058 118.653 118.700 0.018 0.000 2.084 105 N HA -0.038 31.240 4.740 44.231 0.000 0.190 105 N C 2.317 177.840 175.510 0.023 0.000 1.030 105 N CA 2.043 55.104 53.050 0.018 0.000 0.849 105 N CB -0.210 38.286 38.487 0.016 0.000 1.012 105 N HN 0.407 nan 8.380 nan 0.000 0.423 106 T N 0.851 115.422 114.554 0.028 0.000 2.737 106 T HA -0.056 30.833 4.350 44.231 0.000 0.265 106 T C 1.792 176.515 174.700 0.037 0.000 1.038 106 T CA 0.510 62.629 62.100 0.033 0.000 1.144 106 T CB -0.293 68.598 68.868 0.038 0.000 0.866 106 T HN 0.070 nan 8.240 nan 0.000 0.434 107 L N 2.303 123.550 121.223 0.040 0.000 2.012 107 L HA -0.059 30.820 4.340 44.231 0.000 0.210 107 L C 2.119 179.011 176.870 0.037 0.000 1.073 107 L CA 1.810 56.677 54.840 0.045 0.000 0.748 107 L CB -1.053 41.034 42.059 0.047 0.000 0.891 107 L HN 0.208 nan 8.230 nan 0.000 0.431 108 N N -0.781 117.936 118.700 0.029 0.000 2.069 108 N HA -0.229 31.050 4.740 44.231 0.000 0.191 108 N C 1.772 177.296 175.510 0.024 0.000 1.031 108 N CA 1.535 54.599 53.050 0.023 0.000 0.852 108 N CB -0.024 38.474 38.487 0.018 0.000 1.018 108 N HN 0.171 nan 8.380 nan 0.000 0.423 109 K N 0.025 120.440 120.400 0.024 0.000 2.097 109 K HA 0.022 30.880 4.320 44.231 0.000 0.205 109 K C 2.016 178.632 176.600 0.027 0.000 1.050 109 K CA 0.562 56.863 56.287 0.023 0.000 0.938 109 K CB -0.638 31.875 32.500 0.022 0.000 0.718 109 K HN 0.133 nan 8.250 nan 0.000 0.442 110 V N 1.904 121.838 119.914 0.032 0.000 2.343 110 V HA -0.228 30.431 4.120 44.231 0.000 0.247 110 V C 2.575 178.690 176.094 0.034 0.000 1.051 110 V CA 1.688 64.010 62.300 0.036 0.000 1.036 110 V CB -0.394 31.456 31.823 0.046 0.000 0.654 110 V HN 0.361 nan 8.190 nan 0.000 0.451 111 K N 0.103 120.524 120.400 0.034 0.000 2.063 111 K HA -0.241 30.617 4.320 44.231 0.000 0.208 111 K C 2.111 178.727 176.600 0.027 0.000 1.048 111 K CA 1.997 58.303 56.287 0.032 0.000 0.928 111 K CB -0.131 32.388 32.500 0.032 0.000 0.713 111 K HN 0.587 nan 8.250 nan 0.000 0.442 112 E N 0.397 120.611 120.200 0.023 0.000 2.110 112 E HA -0.174 30.715 4.350 44.231 0.000 0.193 112 E C 2.080 178.692 176.600 0.020 0.000 0.988 112 E CA 1.236 57.647 56.400 0.020 0.000 0.804 112 E CB -0.090 29.620 29.700 0.017 0.000 0.745 112 E HN 0.355 nan 8.360 nan 0.000 0.458 113 I N 0.933 121.516 120.570 0.022 0.000 2.226 113 I HA -0.277 30.432 4.170 44.231 0.000 0.245 113 I C 2.229 178.359 176.117 0.021 0.000 1.100 113 I CA 1.065 62.377 61.300 0.021 0.000 1.374 113 I CB -0.105 37.909 38.000 0.023 0.000 1.057 113 I HN 0.112 nan 8.210 nan 0.000 0.413 114 L N 0.137 121.374 121.223 0.023 0.000 2.156 114 L HA -0.092 30.787 4.340 44.231 0.000 0.208 114 L C 2.782 179.665 176.870 0.022 0.000 1.095 114 L CA 0.862 55.716 54.840 0.023 0.000 0.770 114 L CB -0.712 41.362 42.059 0.025 0.000 0.914 114 L HN 0.211 nan 8.230 nan 0.000 0.439 115 A N 0.524 123.357 122.820 0.022 0.000 1.972 115 A HA -0.157 30.701 4.320 44.231 0.000 0.219 115 A C 2.206 179.801 177.584 0.019 0.000 1.169 115 A CA 1.232 53.282 52.037 0.022 0.000 0.635 115 A CB -0.676 18.337 19.000 0.021 0.000 0.810 115 A HN 0.382 nan 8.150 nan 0.000 0.446 116 L N -1.008 120.225 121.223 0.017 0.000 2.349 116 L HA -0.174 30.704 4.340 44.231 0.000 0.220 116 L C 2.294 179.172 176.870 0.014 0.000 1.130 116 L CA 1.039 55.888 54.840 0.015 0.000 0.791 116 L CB -0.374 41.693 42.059 0.014 0.000 0.918 116 L HN 0.373 nan 8.230 nan 0.000 0.444 117 R N 0.061 120.570 120.500 0.015 0.000 2.310 117 R HA 0.056 30.935 4.340 44.231 0.000 0.202 117 R C -0.132 176.177 176.300 0.015 0.000 0.933 117 R CA -0.071 56.037 56.100 0.014 0.000 1.054 117 R CB 0.018 30.326 30.300 0.014 0.000 0.985 117 R HN 0.263 nan 8.270 nan 0.000 0.489 118 E N 0.631 120.841 120.200 0.016 0.000 2.271 118 E HA -0.139 30.750 4.350 44.231 0.000 0.223 118 E C -2.333 174.279 176.600 0.020 0.000 1.223 118 E CA -0.125 56.285 56.400 0.018 0.000 0.704 118 E CB -1.055 28.654 29.700 0.015 0.000 1.194 118 E HN 0.338 nan 8.360 nan 0.000 0.375 119 P HA -0.105 nan 4.420 nan 0.000 0.270 119 P C 0.533 177.855 177.300 0.036 0.000 1.223 119 P CA 0.162 63.279 63.100 0.027 0.000 0.785 119 P CB 0.900 32.618 31.700 0.030 0.000 0.923 120 K N 0.754 121.179 120.400 0.043 0.000 2.097 120 K HA -0.043 30.816 4.320 44.231 0.000 0.205 120 K C 0.572 177.213 176.600 0.068 0.000 1.050 120 K CA 1.223 57.541 56.287 0.052 0.000 0.938 120 K CB 0.026 32.560 32.500 0.057 0.000 0.718 120 K HN 0.705 nan 8.250 nan 0.000 0.442 121 S N -0.920 114.833 115.700 0.088 0.000 2.547 121 S HA 0.509 31.518 4.470 44.231 0.000 0.270 121 S C -0.879 173.790 174.600 0.115 0.000 1.150 121 S CA -1.151 57.116 58.200 0.111 0.000 0.850 121 S CB 1.458 64.757 63.200 0.165 0.000 1.118 121 S HN 0.090 nan 8.310 nan 0.000 0.461 122 I N 1.710 122.342 120.570 0.104 0.000 2.466 122 I HA 0.624 31.333 4.170 44.231 0.000 0.289 122 I C -0.258 175.927 176.117 0.114 0.000 1.026 122 I CA -0.698 60.663 61.300 0.101 0.000 1.078 122 I CB 1.875 39.913 38.000 0.064 0.000 1.249 122 I HN 0.501 nan 8.210 nan 0.000 0.429 123 R N 5.771 126.367 120.500 0.160 0.000 2.888 123 R HA 0.734 31.613 4.340 44.231 0.000 0.264 123 R C -1.151 175.252 176.300 0.171 0.000 1.045 123 R CA -1.026 55.162 56.100 0.146 0.000 0.962 123 R CB 2.424 32.856 30.300 0.221 0.000 1.210 123 R HN 0.516 nan 8.270 nan 0.000 0.479 124 I N 0.891 121.554 120.570 0.156 0.000 2.533 124 I HA 0.385 31.093 4.170 44.231 0.000 0.290 124 I C -0.165 176.113 176.117 0.267 0.000 1.056 124 I CA -0.955 60.448 61.300 0.171 0.000 1.057 124 I CB 2.140 40.199 38.000 0.098 0.000 1.240 124 I HN 0.653 nan 8.210 nan 0.000 0.423 125 C N 2.155 121.634 119.300 0.299 0.000 2.614 125 C HA 0.937 31.936 4.460 44.231 0.000 0.320 125 C C -0.115 175.078 174.990 0.337 0.000 1.200 125 C CA -0.507 58.730 59.018 0.366 0.000 1.700 125 C CB 1.396 29.364 27.740 0.381 0.000 2.275 125 C HN 0.873 nan 8.230 nan 0.000 0.492 126 T N 0.946 115.667 114.554 0.278 0.000 2.916 126 T HA 0.476 31.365 4.350 44.231 0.000 0.305 126 T C 0.219 174.817 174.700 -0.169 0.000 1.119 126 T CA -0.366 61.808 62.100 0.125 0.000 1.008 126 T CB 1.493 70.396 68.868 0.059 0.000 1.129 126 T HN 0.973 nan 8.240 nan 0.000 0.480 127 L N 4.341 125.160 121.223 -0.674 0.000 2.095 127 L HA 0.530 31.409 4.340 44.231 0.000 0.204 127 L C -0.069 176.677 176.870 -0.208 0.000 1.080 127 L CA 1.539 55.880 54.840 -0.832 0.000 0.759 127 L CB -0.157 41.166 42.059 -1.226 0.000 0.914 127 L HN 0.567 nan 8.230 nan 0.000 0.439 128 L N -0.005 121.135 121.223 -0.137 0.000 2.342 128 L HA 0.454 31.332 4.340 44.231 0.000 0.271 128 L C -1.301 175.565 176.870 -0.008 0.000 1.008 128 L CA -0.825 54.006 54.840 -0.015 0.000 0.818 128 L CB 1.699 43.743 42.059 -0.025 0.000 1.296 128 L HN -0.048 nan 8.230 nan 0.000 0.427 129 D N 1.601 122.010 120.400 0.016 0.000 2.757 129 D HA 0.262 31.441 4.640 44.231 0.000 0.249 129 D C -0.950 175.354 176.300 0.006 0.000 1.168 129 D CA -0.510 53.496 54.000 0.010 0.000 0.870 129 D CB 1.788 42.595 40.800 0.012 0.000 1.411 129 D HN 0.317 nan 8.370 nan 0.000 0.525 130 K N 5.290 125.688 120.400 -0.003 0.000 2.360 130 K HA 0.242 31.100 4.320 44.231 0.000 0.235 130 K C -1.653 174.939 176.600 -0.013 0.000 1.077 130 K CA -1.623 54.657 56.287 -0.013 0.000 1.035 130 K CB 1.702 34.187 32.500 -0.025 0.000 1.623 130 K HN 0.312 nan 8.250 nan 0.000 0.462 131 P HA -0.212 nan 4.420 nan 0.000 0.218 131 P C 1.167 178.459 177.300 -0.014 0.000 1.148 131 P CA 1.400 64.494 63.100 -0.010 0.000 0.822 131 P CB 0.022 31.717 31.700 -0.009 0.000 0.784 132 T N -3.458 111.086 114.554 -0.018 0.000 3.051 132 T HA -0.007 30.882 4.350 44.231 0.000 0.269 132 T C 1.788 176.475 174.700 -0.022 0.000 1.127 132 T CA 0.526 62.614 62.100 -0.020 0.000 1.107 132 T CB -0.527 68.326 68.868 -0.025 0.000 0.898 132 T HN 0.014 nan 8.240 nan 0.000 0.517 133 R N 0.338 120.825 120.500 -0.022 0.000 2.300 133 R HA 0.300 31.179 4.340 44.231 0.000 0.199 133 R C 0.860 177.153 176.300 -0.013 0.000 0.920 133 R CA -0.191 55.896 56.100 -0.021 0.000 1.046 133 R CB -0.189 30.095 30.300 -0.027 0.000 0.984 133 R HN 0.341 nan 8.270 nan 0.000 0.493 134 R N 1.476 121.970 120.500 -0.010 0.000 2.583 134 R HA -0.111 30.768 4.340 44.231 0.000 0.274 134 R C 0.606 176.903 176.300 -0.004 0.000 0.998 134 R CA 0.934 57.031 56.100 -0.005 0.000 1.081 134 R CB 0.291 30.587 30.300 -0.006 0.000 0.940 134 R HN 0.111 nan 8.270 nan 0.000 0.413 135 E N 1.447 121.646 120.200 -0.001 0.000 2.541 135 E HA 0.145 31.034 4.350 44.231 0.000 0.219 135 E C -0.902 175.699 176.600 0.001 0.000 0.922 135 E CA -0.110 56.289 56.400 -0.000 0.000 1.095 135 E CB 1.371 31.072 29.700 0.002 0.000 1.112 135 E HN 0.249 nan 8.360 nan 0.000 0.516 136 V N 0.927 120.842 119.914 0.002 0.000 3.012 136 V HA 0.185 30.843 4.120 44.231 0.000 0.307 136 V C -1.878 174.217 176.094 0.001 0.000 1.166 136 V CA -0.971 61.330 62.300 0.002 0.000 0.974 136 V CB 2.272 34.099 31.823 0.006 0.000 1.040 136 V HN 0.007 nan 8.190 nan 0.000 0.428 137 D N 3.475 123.874 120.400 -0.001 0.000 2.338 137 D HA 0.385 31.564 4.640 44.231 0.000 0.255 137 D C -0.577 175.722 176.300 -0.002 0.000 1.237 137 D CA 0.502 54.499 54.000 -0.004 0.000 0.883 137 D CB 1.265 42.062 40.800 -0.006 0.000 1.087 137 D HN 0.592 nan 8.370 nan 0.000 0.485 138 V N 2.815 122.728 119.914 -0.002 0.000 2.656 138 V HA 0.487 31.145 4.120 44.231 0.000 0.307 138 V C -0.797 175.292 176.094 -0.009 0.000 1.051 138 V CA -0.916 61.383 62.300 -0.000 0.000 0.893 138 V CB 1.850 33.679 31.823 0.010 0.000 0.999 138 V HN 0.569 nan 8.190 nan 0.000 0.426 139 E N 4.204 124.394 120.200 -0.016 0.000 2.167 139 E HA 0.581 31.469 4.350 44.231 0.000 0.284 139 E C -1.355 175.221 176.600 -0.040 0.000 1.016 139 E CA -0.535 55.844 56.400 -0.036 0.000 0.817 139 E CB 1.639 31.310 29.700 -0.047 0.000 1.080 139 E HN 0.720 nan 8.360 nan 0.000 0.397 140 V N 5.732 125.616 119.914 -0.050 0.000 2.350 140 V HA 0.091 30.750 4.120 44.231 0.000 0.285 140 V C 0.749 176.770 176.094 -0.121 0.000 1.014 140 V CA -0.767 61.508 62.300 -0.041 0.000 0.831 140 V CB 1.130 32.954 31.823 0.002 0.000 1.000 140 V HN 0.743 nan 8.190 nan 0.000 0.433 141 N N 4.042 122.609 118.700 -0.221 0.000 2.171 141 N HA -0.033 31.246 4.740 44.231 0.000 0.184 141 N C 0.025 175.184 175.510 -0.585 0.000 1.021 141 N CA 1.192 53.909 53.050 -0.554 0.000 0.854 141 N CB 0.308 38.186 38.487 -1.015 0.000 0.994 141 N HN 0.635 nan 8.380 nan 0.000 0.426 142 W N 0.780 122.059 121.300 -0.035 0.000 2.600 142 W HA 0.548 31.747 4.660 44.231 0.000 0.325 142 W C -1.160 175.357 176.519 -0.004 0.000 1.034 142 W CA -0.590 56.742 57.345 -0.023 0.000 1.226 142 W CB 1.086 30.542 29.460 -0.008 0.000 1.379 142 W HN -0.423 nan 8.180 nan 0.000 0.466 143 V N 2.451 122.460 119.914 0.158 0.000 2.525 143 V HA 0.340 30.998 4.120 44.231 0.000 0.299 143 V C 0.873 176.948 176.094 -0.031 0.000 1.034 143 V CA -0.297 62.037 62.300 0.056 0.000 0.863 143 V CB 1.373 33.203 31.823 0.012 0.000 0.999 143 V HN 0.821 nan 8.190 nan 0.000 0.423 144 G N 4.041 112.785 108.800 -0.093 0.000 2.434 144 G HA2 -0.029 30.469 3.960 44.231 0.000 0.214 144 G HA3 -0.029 30.469 3.960 44.231 0.000 0.214 144 G C 0.078 174.604 174.900 -0.624 0.000 1.202 144 G CA 1.073 45.976 45.100 -0.328 0.000 0.788 144 G HN 0.469 nan 8.290 nan 0.000 0.539 145 F N -0.548 119.374 119.950 -0.048 0.000 2.574 145 F HA 0.407 31.471 4.527 44.227 0.000 0.313 145 F C -0.347 175.430 175.800 -0.038 0.000 1.130 145 F CA -1.060 56.918 58.000 -0.036 0.000 0.936 145 F CB 2.248 41.222 39.000 -0.044 0.000 1.219 145 F HN 0.050 nan 8.300 nan 0.000 0.445 146 E N 4.798 125.078 120.200 0.133 0.000 2.259 146 E HA 0.637 31.525 4.350 44.231 0.000 0.281 146 E C -1.056 175.587 176.600 0.070 0.000 1.027 146 E CA -0.455 55.988 56.400 0.072 0.000 0.838 146 E CB 1.010 30.731 29.700 0.035 0.000 1.066 146 E HN 0.640 nan 8.360 nan 0.000 0.401 147 I N 1.260 121.851 120.570 0.035 0.000 2.828 147 I HA 0.632 31.341 4.170 44.231 0.000 0.302 147 I C -2.587 173.523 176.117 -0.012 0.000 1.101 147 I CA -2.878 58.428 61.300 0.010 0.000 1.031 147 I CB 2.032 40.028 38.000 -0.006 0.000 1.231 147 I HN 0.352 nan 8.210 nan 0.000 0.427 148 P HA 0.071 nan 4.420 nan 0.000 0.274 148 P C -0.898 176.368 177.300 -0.056 0.000 1.256 148 P CA -0.002 63.077 63.100 -0.036 0.000 0.795 148 P CB 0.501 32.180 31.700 -0.035 0.000 1.038 149 D N 0.538 120.894 120.400 -0.073 0.000 2.608 149 D HA 0.047 31.226 4.640 44.231 0.000 0.224 149 D C -0.233 175.967 176.300 -0.167 0.000 1.123 149 D CA 0.032 53.964 54.000 -0.113 0.000 1.030 149 D CB -0.208 40.526 40.800 -0.111 0.000 1.093 149 D HN 0.097 nan 8.370 nan 0.000 0.497 150 E N 1.042 121.152 120.200 -0.149 0.000 2.243 150 E HA 0.208 31.096 4.350 44.231 0.000 0.260 150 E C -0.193 176.287 176.600 -0.201 0.000 0.985 150 E CA -0.919 55.383 56.400 -0.163 0.000 0.858 150 E CB 0.697 30.354 29.700 -0.071 0.000 1.210 150 E HN 0.279 nan 8.360 nan 0.000 0.411 151 F N 1.545 121.472 119.950 -0.039 0.000 2.494 151 F HA 0.056 31.119 4.527 44.226 0.000 0.351 151 F C 0.594 176.357 175.800 -0.063 0.000 1.205 151 F CA -0.600 57.380 58.000 -0.034 0.000 1.125 151 F CB 0.259 39.215 39.000 -0.075 0.000 1.268 151 F HN 0.057 nan 8.300 nan 0.000 0.593 152 V N 2.910 122.892 119.914 0.113 0.000 2.617 152 V HA 0.865 31.524 4.120 44.231 0.000 0.298 152 V C -0.292 175.834 176.094 0.053 0.000 1.048 152 V CA -0.825 61.497 62.300 0.036 0.000 0.964 152 V CB 1.358 33.175 31.823 -0.009 0.000 1.004 152 V HN 0.434 nan 8.190 nan 0.000 0.466 153 V N -0.377 119.528 119.914 -0.014 0.000 3.167 153 V HA 1.120 31.779 4.120 44.231 0.000 0.310 153 V C 0.239 176.266 176.094 -0.112 0.000 1.207 153 V CA -0.281 62.009 62.300 -0.016 0.000 1.059 153 V CB 0.932 32.748 31.823 -0.011 0.000 1.079 153 V HN 2.632 nan 8.190 nan 0.000 0.446 154 G N -0.853 107.869 108.800 -0.129 0.000 2.619 154 G HA2 0.304 30.802 3.960 44.231 0.000 0.686 154 G HA3 0.304 30.802 3.960 44.231 0.000 0.686 154 G C -0.304 174.508 174.900 -0.147 0.000 1.256 154 G CA 0.012 44.979 45.100 -0.222 0.000 0.826 154 G HN 2.243 nan 8.290 nan 0.000 0.619 155 V N -0.238 119.582 119.914 -0.157 0.000 5.479 155 V HA 0.063 30.722 4.120 44.231 0.000 0.289 155 V C 2.512 178.535 176.094 -0.119 0.000 0.595 155 V CA 3.156 65.386 62.300 -0.116 0.000 0.649 155 V CB -1.663 30.118 31.823 -0.070 0.000 0.390 155 V HN 3.162 nan 8.190 nan 0.000 0.974 156 G N -0.609 108.108 108.800 -0.138 0.000 2.232 156 G HA2 -0.236 30.262 3.960 44.231 0.000 0.226 156 G HA3 -0.236 30.262 3.960 44.231 0.000 0.226 156 G C 0.021 174.939 174.900 0.030 0.000 0.996 156 G CA -0.034 45.005 45.100 -0.102 0.000 0.626 156 G HN 0.867 nan 8.290 nan 0.000 0.509 157 I N 3.240 123.814 120.570 0.008 0.000 2.365 157 I HA 0.400 31.108 4.170 44.231 0.000 0.291 157 I C 0.100 176.263 176.117 0.077 0.000 1.004 157 I CA -0.667 60.661 61.300 0.047 0.000 1.311 157 I CB 1.057 39.074 38.000 0.027 0.000 1.401 157 I HN 0.332 nan 8.210 nan 0.000 0.491 158 D N 5.811 126.275 120.400 0.107 0.000 2.326 158 D HA 0.202 31.381 4.640 44.231 0.000 0.248 158 D C -1.312 175.107 176.300 0.198 0.000 1.001 158 D CA -0.497 53.581 54.000 0.130 0.000 0.961 158 D CB 2.203 43.051 40.800 0.080 0.000 1.183 158 D HN 0.486 nan 8.370 nan 0.000 0.502 159 Y N 0.033 120.389 120.300 0.095 0.000 2.326 159 Y HA 0.413 31.498 4.550 44.225 0.000 0.329 159 Y C 0.289 176.187 175.900 -0.004 0.000 0.973 159 Y CA -0.158 57.975 58.100 0.054 0.000 1.162 159 Y CB 1.142 39.654 38.460 0.086 0.000 1.147 159 Y HN 0.791 nan 8.280 nan 0.000 0.456 160 A N 4.935 127.447 122.820 -0.513 0.000 2.704 160 A HA -0.306 30.552 4.320 44.231 0.000 0.299 160 A C 0.992 178.471 177.584 -0.174 0.000 1.507 160 A CA 1.456 53.255 52.037 -0.397 0.000 0.776 160 A CB -1.786 16.891 19.000 -0.539 0.000 1.027 160 A HN 1.006 nan 8.150 nan 0.000 0.475 161 Q N -3.181 116.562 119.800 -0.094 0.000 2.217 161 Q HA -0.230 30.648 4.340 44.231 0.000 0.170 161 Q C 0.388 176.361 176.000 -0.044 0.000 0.597 161 Q CA 2.296 58.073 55.803 -0.044 0.000 1.426 161 Q CB -1.338 27.371 28.738 -0.049 0.000 1.504 161 Q HN 0.961 nan 8.270 nan 0.000 0.860 162 K N 0.278 120.609 120.400 -0.115 0.000 2.168 162 K HA 0.291 31.150 4.320 44.231 0.000 0.258 162 K C 0.717 177.205 176.600 -0.186 0.000 1.010 162 K CA -0.220 55.883 56.287 -0.306 0.000 0.929 162 K CB 0.033 32.044 32.500 -0.814 0.000 0.998 162 K HN 0.158 nan 8.250 nan 0.000 0.479 163 Y N -1.729 118.546 120.300 -0.041 0.000 4.907 163 Y HA -0.278 30.805 4.550 44.222 0.000 0.246 163 Y C 1.191 176.849 175.900 -0.402 0.000 0.968 163 Y CA 0.699 58.558 58.100 -0.402 0.000 1.961 163 Y CB -2.109 36.240 38.460 -0.185 0.000 1.487 163 Y HN 0.626 nan 8.280 nan 0.000 0.575 164 R N 0.152 120.620 120.500 -0.054 0.000 2.200 164 R HA -0.171 30.708 4.340 44.231 0.000 0.234 164 R C 1.526 177.800 176.300 -0.044 0.000 1.127 164 R CA 1.815 57.922 56.100 0.011 0.000 0.989 164 R CB -0.429 29.977 30.300 0.175 0.000 0.869 164 R HN 0.876 nan 8.270 nan 0.000 0.459 165 H N -1.881 117.225 119.070 0.060 0.000 2.548 165 H HA 0.146 31.227 4.556 44.208 0.000 0.265 165 H C -0.048 175.266 175.328 -0.023 0.000 0.969 165 H CA -0.548 55.522 56.048 0.037 0.000 1.155 165 H CB -0.012 29.788 29.762 0.064 0.000 1.394 165 H HN -0.119 nan 8.280 nan 0.000 0.570 166 L N 3.692 124.693 121.223 -0.369 0.000 2.525 166 L HA 0.052 30.931 4.340 44.231 0.000 0.278 166 L C -1.149 175.542 176.870 -0.299 0.000 1.218 166 L CA -1.748 52.852 54.840 -0.401 0.000 0.878 166 L CB 0.628 42.225 42.059 -0.770 0.000 1.127 166 L HN 0.242 nan 8.230 nan 0.000 0.492 167 P HA -0.020 nan 4.420 nan 0.000 0.249 167 P C -0.691 176.611 177.300 0.002 0.000 1.229 167 P CA 0.532 63.613 63.100 -0.031 0.000 0.788 167 P CB 0.083 31.832 31.700 0.082 0.000 1.072 168 Y N -1.615 118.661 120.300 -0.040 0.000 2.587 168 Y HA 0.613 31.714 4.550 44.251 0.000 0.337 168 Y C 0.185 176.027 175.900 -0.097 0.000 1.065 168 Y CA -2.327 55.732 58.100 -0.069 0.000 1.126 168 Y CB 0.450 38.869 38.460 -0.069 0.000 1.279 168 Y HN -0.381 nan 8.280 nan 0.000 0.489 169 I N 2.666 123.250 120.570 0.024 0.000 2.379 169 I HA 0.357 31.066 4.170 44.231 0.000 0.290 169 I C 0.643 176.809 176.117 0.081 0.000 1.063 169 I CA -0.059 61.209 61.300 -0.053 0.000 1.351 169 I CB 0.137 38.050 38.000 -0.144 0.000 1.410 169 I HN 0.924 nan 8.210 nan 0.000 0.505 170 G N 5.803 114.609 108.800 0.009 0.000 2.537 170 G HA2 0.584 31.083 3.960 44.231 0.000 0.323 170 G HA3 0.584 31.083 3.960 44.231 0.000 0.323 170 G C -0.876 174.011 174.900 -0.021 0.000 1.207 170 G CA -0.630 44.522 45.100 0.086 0.000 0.976 170 G HN 0.549 nan 8.290 nan 0.000 0.487 171 K N 0.192 120.573 120.400 -0.030 0.000 2.397 171 K HA 0.530 31.388 4.320 44.231 0.000 0.253 171 K C -0.911 175.632 176.600 -0.095 0.000 0.932 171 K CA -0.618 55.640 56.287 -0.048 0.000 0.795 171 K CB 2.106 34.586 32.500 -0.033 0.000 1.159 171 K HN 0.246 nan 8.250 nan 0.000 0.424 172 V N 4.294 124.123 119.914 -0.142 0.000 2.488 172 V HA 0.264 30.922 4.120 44.231 0.000 0.277 172 V C -0.233 175.763 176.094 -0.164 0.000 1.046 172 V CA -0.561 61.572 62.300 -0.278 0.000 0.986 172 V CB 1.127 32.567 31.823 -0.639 0.000 0.989 172 V HN 0.501 nan 8.190 nan 0.000 0.475 173 V N 6.957 126.807 119.914 -0.107 0.000 2.735 173 V HA 0.453 31.112 4.120 44.231 0.000 0.310 173 V C -2.409 173.687 176.094 0.004 0.000 1.061 173 V CA -2.047 60.231 62.300 -0.037 0.000 0.913 173 V CB 2.519 34.329 31.823 -0.021 0.000 1.005 173 V HN 0.711 nan 8.190 nan 0.000 0.428 174 P HA 0.241 nan 4.420 nan 0.000 0.271 174 P C -0.620 176.699 177.300 0.030 0.000 1.218 174 P CA -0.084 63.039 63.100 0.038 0.000 0.780 174 P CB 0.677 32.395 31.700 0.030 0.000 0.901 175 L N 2.249 123.491 121.223 0.032 0.000 2.902 175 L HA 0.739 31.617 4.340 44.231 0.000 0.229 175 L C 0.811 177.688 176.870 0.012 0.000 1.324 175 L CA -0.587 54.263 54.840 0.016 0.000 1.230 175 L CB -1.046 41.018 42.059 0.008 0.000 2.134 175 L HN 0.665 nan 8.230 nan 0.000 0.567 176 A N 0.000 122.824 122.820 0.006 0.000 2.254 176 A HA 0.000 30.859 4.320 44.231 0.000 0.244 176 A CA 0.000 52.040 52.037 0.005 0.000 0.836 176 A CB 0.000 19.004 19.000 0.006 0.000 0.831 176 A HN 0.000 nan 8.150 nan 0.000 0.486