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 1j1j_1_D DATA FIRST_RESID 1 DATA SEQUENCE MSVSEIFVEL QGFLAAEQDI REEIRKVVQS LEQTAREILT LLQGVHQGAG DATA SEQUENCE FQDIPKRCLK AREHFGTVKT HLTSLKTKFP AEQYYRFHEH WRFVLQRLVF DATA SEQUENCE LAAFVVYLET ETLVTREAVT EILGIEPDRE KGFHLDVEDY LSGVLILASE DATA SEQUENCE LSRLSVNSVT AGDYSRPLHI STFINELDSG FRLLNLKNDS LRKRYDGLKY DATA SEQUENCE DVKKVEEVVY DLSIRGF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.044 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 S N 0.671 116.400 115.700 0.047 0.000 2.669 2 S HA 0.540 5.253 4.470 0.404 0.000 0.270 2 S C 0.857 175.510 174.600 0.089 0.000 1.225 2 S CA -0.805 57.428 58.200 0.055 0.000 0.991 2 S CB 1.393 64.619 63.200 0.043 0.000 0.987 2 S HN 0.521 nan 8.310 nan 0.000 0.552 3 V N 1.957 121.931 119.914 0.100 0.000 2.332 3 V HA -0.199 4.164 4.120 0.404 0.000 0.248 3 V C 3.008 179.240 176.094 0.231 0.000 1.055 3 V CA 2.465 64.871 62.300 0.176 0.000 1.038 3 V CB -1.612 30.273 31.823 0.103 0.000 0.651 3 V HN 1.064 nan 8.190 nan 0.000 0.450 4 S N -0.136 115.635 115.700 0.118 0.000 2.383 4 S HA -0.227 4.485 4.470 0.404 0.000 0.227 4 S C 1.785 176.460 174.600 0.126 0.000 1.026 4 S CA 1.549 59.814 58.200 0.108 0.000 0.981 4 S CB -0.488 62.738 63.200 0.044 0.000 0.818 4 S HN 0.726 nan 8.310 nan 0.000 0.472 5 E N 1.139 121.394 120.200 0.093 0.000 2.072 5 E HA -0.028 4.564 4.350 0.404 0.000 0.191 5 E C 2.042 178.681 176.600 0.065 0.000 0.985 5 E CA 1.281 57.718 56.400 0.063 0.000 0.801 5 E CB -0.382 29.345 29.700 0.044 0.000 0.750 5 E HN 0.566 nan 8.360 nan 0.000 0.452 6 I N 0.253 120.881 120.570 0.096 0.000 2.179 6 I HA -0.259 4.153 4.170 0.404 0.000 0.242 6 I C 1.982 178.085 176.117 -0.024 0.000 1.088 6 I CA 1.182 62.503 61.300 0.035 0.000 1.357 6 I CB -0.152 37.868 38.000 0.033 0.000 1.051 6 I HN 0.029 nan 8.210 nan 0.000 0.409 7 F N -0.371 119.587 119.950 0.012 0.000 2.259 7 F HA -0.149 4.622 4.527 0.407 0.000 0.298 7 F C 2.395 178.186 175.800 -0.015 0.000 1.088 7 F CA 1.166 59.171 58.000 0.009 0.000 1.358 7 F CB -0.648 38.358 39.000 0.010 0.000 1.040 7 F HN -0.118 nan 8.300 nan 0.000 0.505 8 V N -0.133 119.858 119.914 0.128 0.000 2.407 8 V HA -0.271 4.092 4.120 0.404 0.000 0.248 8 V C 2.189 178.245 176.094 -0.063 0.000 1.055 8 V CA 2.403 64.724 62.300 0.035 0.000 1.049 8 V CB -0.243 31.591 31.823 0.018 0.000 0.662 8 V HN 0.441 nan 8.190 nan 0.000 0.455 9 E N -0.382 119.757 120.200 -0.101 0.000 2.072 9 E HA -0.174 4.418 4.350 0.404 0.000 0.191 9 E C 2.170 178.536 176.600 -0.390 0.000 0.985 9 E CA 1.626 57.866 56.400 -0.267 0.000 0.801 9 E CB -0.199 29.401 29.700 -0.166 0.000 0.750 9 E HN 0.694 nan 8.360 nan 0.000 0.452 10 L N 0.750 121.883 121.223 -0.150 0.000 2.201 10 L HA -0.173 4.410 4.340 0.404 0.000 0.212 10 L C 2.802 179.664 176.870 -0.014 0.000 1.105 10 L CA 1.012 55.843 54.840 -0.017 0.000 0.775 10 L CB -0.423 41.566 42.059 -0.115 0.000 0.913 10 L HN 0.294 nan 8.230 nan 0.000 0.440 11 Q N 0.373 120.152 119.800 -0.034 0.000 2.124 11 Q HA -0.167 4.416 4.340 0.404 0.000 0.202 11 Q C 2.155 178.134 176.000 -0.035 0.000 0.977 11 Q CA 1.684 57.490 55.803 0.006 0.000 0.850 11 Q CB -0.144 28.608 28.738 0.024 0.000 0.901 11 Q HN 0.511 nan 8.270 nan 0.000 0.429 12 G N 0.063 108.769 108.800 -0.156 0.000 2.421 12 G HA2 -0.238 3.964 3.960 0.404 0.000 0.216 12 G HA3 -0.238 3.964 3.960 0.404 0.000 0.216 12 G C 0.977 175.829 174.900 -0.080 0.000 1.171 12 G CA 0.686 45.676 45.100 -0.183 0.000 0.775 12 G HN 0.322 nan 8.290 nan 0.000 0.543 13 F N 0.899 120.863 119.950 0.025 0.000 2.102 13 F HA 0.063 4.838 4.527 0.412 0.000 0.298 13 F C 2.661 178.488 175.800 0.045 0.000 1.105 13 F CA 0.473 58.492 58.000 0.032 0.000 1.239 13 F CB -0.895 38.115 39.000 0.018 0.000 0.991 13 F HN 0.019 nan 8.300 nan 0.000 0.474 14 L N -0.528 120.825 121.223 0.218 0.000 2.083 14 L HA -0.194 4.389 4.340 0.404 0.000 0.209 14 L C 2.688 179.630 176.870 0.120 0.000 1.083 14 L CA 1.115 56.045 54.840 0.150 0.000 0.752 14 L CB -1.031 41.096 42.059 0.112 0.000 0.899 14 L HN 0.150 nan 8.230 nan 0.000 0.433 15 A N 0.115 122.990 122.820 0.092 0.000 1.877 15 A HA -0.169 4.393 4.320 0.404 0.000 0.216 15 A C 2.530 180.162 177.584 0.080 0.000 1.186 15 A CA 1.723 53.801 52.037 0.069 0.000 0.620 15 A CB -0.709 18.314 19.000 0.040 0.000 0.822 15 A HN 0.392 nan 8.150 nan 0.000 0.443 16 A N -0.600 122.282 122.820 0.103 0.000 1.972 16 A HA -0.167 4.396 4.320 0.404 0.000 0.219 16 A C 2.017 179.674 177.584 0.121 0.000 1.169 16 A CA 1.735 53.837 52.037 0.109 0.000 0.635 16 A CB -0.471 18.615 19.000 0.142 0.000 0.810 16 A HN 0.680 nan 8.150 nan 0.000 0.446 17 E N -0.958 119.337 120.200 0.158 0.000 2.072 17 E HA -0.224 4.368 4.350 0.404 0.000 0.191 17 E C 2.209 178.903 176.600 0.158 0.000 0.985 17 E CA 1.017 57.537 56.400 0.201 0.000 0.801 17 E CB -0.132 29.700 29.700 0.221 0.000 0.750 17 E HN 0.538 nan 8.360 nan 0.000 0.452 18 Q N 0.868 120.738 119.800 0.116 0.000 2.124 18 Q HA -0.175 4.408 4.340 0.404 0.000 0.202 18 Q C 1.558 177.582 176.000 0.039 0.000 0.977 18 Q CA 1.486 57.338 55.803 0.080 0.000 0.850 18 Q CB -0.159 28.618 28.738 0.066 0.000 0.901 18 Q HN 0.363 nan 8.270 nan 0.000 0.429 19 D N -0.106 120.315 120.400 0.035 0.000 2.144 19 D HA -0.093 4.789 4.640 0.404 0.000 0.200 19 D C 2.061 178.348 176.300 -0.023 0.000 0.978 19 D CA 0.647 54.653 54.000 0.009 0.000 0.833 19 D CB -0.103 40.708 40.800 0.019 0.000 0.961 19 D HN 0.306 nan 8.370 nan 0.000 0.470 20 I N 0.806 121.357 120.570 -0.031 0.000 2.142 20 I HA -0.237 4.176 4.170 0.404 0.000 0.240 20 I C 2.615 178.611 176.117 -0.203 0.000 1.078 20 I CA 0.973 62.198 61.300 -0.125 0.000 1.343 20 I CB -0.108 37.776 38.000 -0.194 0.000 1.046 20 I HN -0.108 nan 8.210 nan 0.000 0.405 21 R N 0.384 120.783 120.500 -0.168 0.000 2.105 21 R HA -0.180 4.402 4.340 0.404 0.000 0.239 21 R C 2.165 178.336 176.300 -0.215 0.000 1.135 21 R CA 1.176 57.136 56.100 -0.232 0.000 0.967 21 R CB -0.210 30.053 30.300 -0.062 0.000 0.861 21 R HN 0.384 nan 8.270 nan 0.000 0.442 22 E N 0.344 120.480 120.200 -0.106 0.000 2.106 22 E HA -0.144 4.448 4.350 0.404 0.000 0.192 22 E C 1.876 178.434 176.600 -0.070 0.000 0.984 22 E CA 0.870 57.226 56.400 -0.074 0.000 0.806 22 E CB 0.062 29.742 29.700 -0.034 0.000 0.750 22 E HN 0.290 nan 8.360 nan 0.000 0.458 23 E N 0.544 120.703 120.200 -0.068 0.000 2.106 23 E HA -0.075 4.518 4.350 0.404 0.000 0.192 23 E C 2.320 178.894 176.600 -0.044 0.000 0.984 23 E CA 0.358 56.729 56.400 -0.049 0.000 0.806 23 E CB -0.148 29.528 29.700 -0.040 0.000 0.750 23 E HN 0.332 nan 8.360 nan 0.000 0.458 24 I N 0.582 121.111 120.570 -0.068 0.000 2.179 24 I HA -0.260 4.153 4.170 0.404 0.000 0.242 24 I C 2.620 178.731 176.117 -0.009 0.000 1.088 24 I CA 0.985 62.280 61.300 -0.009 0.000 1.357 24 I CB -0.212 37.759 38.000 -0.049 0.000 1.051 24 I HN -0.008 nan 8.210 nan 0.000 0.409 25 R N 0.844 121.294 120.500 -0.084 0.000 2.103 25 R HA -0.200 4.382 4.340 0.404 0.000 0.242 25 R C 2.299 178.591 176.300 -0.013 0.000 1.142 25 R CA 1.550 57.627 56.100 -0.039 0.000 0.960 25 R CB -0.161 30.102 30.300 -0.062 0.000 0.858 25 R HN 0.340 nan 8.270 nan 0.000 0.439 26 K N -0.251 120.131 120.400 -0.030 0.000 2.097 26 K HA -0.079 4.483 4.320 0.404 0.000 0.205 26 K C 1.984 178.547 176.600 -0.062 0.000 1.050 26 K CA 1.271 57.536 56.287 -0.036 0.000 0.938 26 K CB 0.064 32.543 32.500 -0.035 0.000 0.718 26 K HN 0.026 nan 8.250 nan 0.000 0.442 27 V N 0.831 120.709 119.914 -0.060 0.000 2.453 27 V HA -0.183 4.179 4.120 0.404 0.000 0.247 27 V C 2.215 178.248 176.094 -0.103 0.000 1.048 27 V CA 1.261 63.492 62.300 -0.114 0.000 1.049 27 V CB -0.224 31.554 31.823 -0.075 0.000 0.672 27 V HN 0.064 nan 8.190 nan 0.000 0.457 28 V N -0.314 119.604 119.914 0.007 0.000 2.343 28 V HA -0.318 4.044 4.120 0.404 0.000 0.247 28 V C 2.525 178.646 176.094 0.044 0.000 1.051 28 V CA 2.229 64.577 62.300 0.079 0.000 1.036 28 V CB -0.594 31.337 31.823 0.179 0.000 0.654 28 V HN 0.526 nan 8.190 nan 0.000 0.451 29 Q N 0.161 119.968 119.800 0.011 0.000 2.096 29 Q HA -0.166 4.416 4.340 0.404 0.000 0.204 29 Q C 2.386 178.366 176.000 -0.033 0.000 0.982 29 Q CA 2.259 58.066 55.803 0.007 0.000 0.850 29 Q CB -0.387 28.348 28.738 -0.005 0.000 0.901 29 Q HN 0.650 nan 8.270 nan 0.000 0.422 30 S N -0.152 115.468 115.700 -0.132 0.000 2.356 30 S HA -0.101 4.611 4.470 0.404 0.000 0.223 30 S C 1.610 176.101 174.600 -0.182 0.000 1.032 30 S CA 0.905 58.953 58.200 -0.252 0.000 1.005 30 S CB -0.286 62.508 63.200 -0.677 0.000 0.867 30 S HN 0.295 nan 8.310 nan 0.000 0.449 31 L N 1.998 123.125 121.223 -0.159 0.000 2.012 31 L HA -0.096 4.486 4.340 0.404 0.000 0.210 31 L C 2.373 179.281 176.870 0.063 0.000 1.073 31 L CA 1.782 56.633 54.840 0.019 0.000 0.748 31 L CB -1.530 40.557 42.059 0.048 0.000 0.891 31 L HN 0.436 nan 8.230 nan 0.000 0.431 32 E N -0.890 119.359 120.200 0.081 0.000 2.153 32 E HA -0.271 4.321 4.350 0.404 0.000 0.194 32 E C 2.054 178.704 176.600 0.083 0.000 0.988 32 E CA 0.877 57.353 56.400 0.126 0.000 0.811 32 E CB -0.048 29.767 29.700 0.193 0.000 0.746 32 E HN 0.545 nan 8.360 nan 0.000 0.466 33 Q N 0.512 120.344 119.800 0.054 0.000 2.046 33 Q HA -0.138 4.444 4.340 0.404 0.000 0.200 33 Q C 1.970 177.980 176.000 0.016 0.000 0.975 33 Q CA 1.754 57.581 55.803 0.039 0.000 0.836 33 Q CB 0.075 28.837 28.738 0.039 0.000 0.896 33 Q HN 0.180 nan 8.270 nan 0.000 0.428 34 T N 0.815 115.390 114.554 0.035 0.000 2.746 34 T HA -0.124 4.468 4.350 0.404 0.000 0.267 34 T C 1.809 176.434 174.700 -0.126 0.000 1.039 34 T CA 1.210 63.300 62.100 -0.017 0.000 1.142 34 T CB -0.378 68.530 68.868 0.066 0.000 0.866 34 T HN 0.453 nan 8.240 nan 0.000 0.444 35 A N 1.966 124.743 122.820 -0.072 0.000 1.883 35 A HA -0.147 4.416 4.320 0.404 0.000 0.217 35 A C 2.399 179.939 177.584 -0.074 0.000 1.186 35 A CA 1.416 53.398 52.037 -0.093 0.000 0.624 35 A CB -0.527 18.464 19.000 -0.015 0.000 0.822 35 A HN 0.389 nan 8.150 nan 0.000 0.444 36 R N -0.346 120.142 120.500 -0.021 0.000 2.105 36 R HA -0.155 4.428 4.340 0.404 0.000 0.239 36 R C 2.076 178.338 176.300 -0.063 0.000 1.135 36 R CA 1.664 57.763 56.100 -0.001 0.000 0.967 36 R CB -0.341 29.977 30.300 0.029 0.000 0.861 36 R HN 0.720 nan 8.270 nan 0.000 0.442 37 E N 0.424 120.540 120.200 -0.141 0.000 2.106 37 E HA -0.137 4.455 4.350 0.404 0.000 0.192 37 E C 2.033 178.433 176.600 -0.334 0.000 0.984 37 E CA 0.930 57.182 56.400 -0.247 0.000 0.806 37 E CB -0.076 29.401 29.700 -0.371 0.000 0.750 37 E HN 0.338 nan 8.360 nan 0.000 0.458 38 I N 0.825 121.175 120.570 -0.367 0.000 2.252 38 I HA -0.241 4.172 4.170 0.404 0.000 0.245 38 I C 2.447 178.476 176.117 -0.146 0.000 1.102 38 I CA 0.481 61.589 61.300 -0.320 0.000 1.385 38 I CB -0.141 37.612 38.000 -0.413 0.000 1.064 38 I HN 0.131 nan 8.210 nan 0.000 0.414 39 L N 0.581 121.758 121.223 -0.078 0.000 1.989 39 L HA -0.216 4.366 4.340 0.404 0.000 0.211 39 L C 2.518 179.417 176.870 0.049 0.000 1.071 39 L CA 2.194 57.056 54.840 0.037 0.000 0.749 39 L CB -1.030 41.089 42.059 0.100 0.000 0.890 39 L HN 0.147 nan 8.230 nan 0.000 0.431 40 T N 0.108 114.669 114.554 0.010 0.000 2.653 40 T HA -0.284 4.308 4.350 0.404 0.000 0.268 40 T C 1.959 176.663 174.700 0.007 0.000 1.035 40 T CA 2.041 64.151 62.100 0.017 0.000 1.154 40 T CB -0.510 68.352 68.868 -0.011 0.000 0.862 40 T HN 0.377 nan 8.240 nan 0.000 0.441 41 L N 0.115 121.316 121.223 -0.036 0.000 2.083 41 L HA -0.046 4.536 4.340 0.404 0.000 0.209 41 L C 2.115 178.960 176.870 -0.042 0.000 1.083 41 L CA 1.385 56.201 54.840 -0.039 0.000 0.752 41 L CB -0.166 41.857 42.059 -0.060 0.000 0.899 41 L HN 0.317 nan 8.230 nan 0.000 0.433 42 L N -1.430 119.777 121.223 -0.028 0.000 2.307 42 L HA -0.080 4.502 4.340 0.404 0.000 0.211 42 L C 2.355 179.244 176.870 0.031 0.000 1.099 42 L CA 0.326 55.129 54.840 -0.062 0.000 0.816 42 L CB -0.266 41.754 42.059 -0.066 0.000 0.952 42 L HN 0.278 nan 8.230 nan 0.000 0.455 43 Q N 0.131 120.016 119.800 0.142 0.000 2.488 43 Q HA -0.065 4.518 4.340 0.404 0.000 0.211 43 Q C 2.132 178.215 176.000 0.138 0.000 0.967 43 Q CA 0.941 56.895 55.803 0.252 0.000 0.926 43 Q CB -0.091 28.812 28.738 0.275 0.000 0.992 43 Q HN 0.581 nan 8.270 nan 0.000 0.506 44 G N 0.503 109.319 108.800 0.026 0.000 2.470 44 G HA2 -0.169 4.033 3.960 0.404 0.000 0.220 44 G HA3 -0.169 4.033 3.960 0.404 0.000 0.220 44 G C 1.458 176.303 174.900 -0.091 0.000 1.121 44 G CA 0.337 45.429 45.100 -0.012 0.000 0.766 44 G HN 0.210 nan 8.290 nan 0.000 0.553 45 V N 0.676 120.471 119.914 -0.199 0.000 2.568 45 V HA -0.181 4.182 4.120 0.404 0.000 0.253 45 V C 2.325 178.146 176.094 -0.456 0.000 1.072 45 V CA 1.481 63.524 62.300 -0.428 0.000 1.084 45 V CB -0.620 30.887 31.823 -0.527 0.000 0.676 45 V HN 0.493 nan 8.190 nan 0.000 0.469 46 H N -0.258 118.763 119.070 -0.082 0.000 2.546 46 H HA -0.004 4.794 4.556 0.403 0.000 0.277 46 H C 2.002 177.350 175.328 0.033 0.000 1.004 46 H CA 1.086 57.139 56.048 0.008 0.000 1.231 46 H CB 0.293 30.095 29.762 0.066 0.000 1.382 46 H HN 0.569 nan 8.280 nan 0.000 0.580 47 Q N -0.806 119.046 119.800 0.087 0.000 2.322 47 Q HA 0.172 4.754 4.340 0.404 0.000 0.250 47 Q C 1.346 177.382 176.000 0.060 0.000 0.853 47 Q CA 0.016 55.870 55.803 0.085 0.000 0.951 47 Q CB 0.924 29.704 28.738 0.069 0.000 1.114 47 Q HN 0.201 nan 8.270 nan 0.000 0.523 48 G N 1.263 110.055 108.800 -0.012 0.000 2.687 48 G HA2 0.227 4.429 3.960 0.404 0.000 0.288 48 G HA3 0.227 4.429 3.960 0.404 0.000 0.288 48 G C 0.250 175.242 174.900 0.154 0.000 0.713 48 G CA 0.144 45.246 45.100 0.004 0.000 2.023 48 G HN 0.322 nan 8.290 nan 0.000 0.529 49 A N 1.972 124.877 122.820 0.142 0.000 3.029 49 A HA 0.504 5.066 4.320 0.404 0.000 0.256 49 A C 1.656 179.314 177.584 0.124 0.000 1.913 49 A CA 0.680 52.808 52.037 0.151 0.000 1.493 49 A CB -0.491 18.558 19.000 0.083 0.000 0.918 49 A HN 1.366 nan 8.150 nan 0.000 0.616 50 G N -1.572 107.367 108.800 0.233 0.000 4.187 50 G HA2 0.221 4.423 3.960 0.404 0.000 0.174 50 G HA3 0.221 4.423 3.960 0.404 0.000 0.174 50 G C 0.314 175.377 174.900 0.272 0.000 0.947 50 G CA 0.436 45.616 45.100 0.133 0.000 0.940 50 G HN 0.584 nan 8.290 nan 0.000 0.410 51 F N 0.756 120.669 119.950 -0.061 0.000 2.914 51 F HA -0.224 4.546 4.527 0.404 0.000 0.304 51 F C 1.635 177.391 175.800 -0.072 0.000 0.712 51 F CA 1.246 59.204 58.000 -0.071 0.000 1.211 51 F CB -1.806 37.144 39.000 -0.083 0.000 1.515 51 F HN 0.395 nan 8.300 nan 0.000 0.350 52 Q N 0.045 119.901 119.800 0.093 0.000 2.482 52 Q HA -0.074 4.509 4.340 0.404 0.000 0.209 52 Q C 1.645 177.639 176.000 -0.009 0.000 0.961 52 Q CA 1.016 56.836 55.803 0.029 0.000 0.945 52 Q CB -0.096 28.652 28.738 0.016 0.000 1.012 52 Q HN 0.630 nan 8.270 nan 0.000 0.515 53 D N -0.355 120.027 120.400 -0.031 0.000 2.340 53 D HA -0.076 4.807 4.640 0.404 0.000 0.220 53 D C 1.413 177.654 176.300 -0.098 0.000 1.039 53 D CA 0.034 53.996 54.000 -0.063 0.000 0.866 53 D CB 0.094 40.850 40.800 -0.073 0.000 0.913 53 D HN 0.050 nan 8.370 nan 0.000 0.523 54 I N 1.578 122.082 120.570 -0.109 0.000 2.087 54 I HA -0.205 4.208 4.170 0.404 0.000 0.240 54 I C -0.433 175.611 176.117 -0.122 0.000 1.054 54 I CA 1.131 62.344 61.300 -0.145 0.000 1.311 54 I CB -2.490 35.438 38.000 -0.120 0.000 1.024 54 I HN 0.074 nan 8.210 nan 0.000 0.402 55 P HA -0.198 nan 4.420 nan 0.000 0.214 55 P C 1.864 179.125 177.300 -0.065 0.000 1.163 55 P CA 1.737 64.794 63.100 -0.073 0.000 0.889 55 P CB -0.112 31.555 31.700 -0.055 0.000 0.790 56 K N 0.007 120.372 120.400 -0.059 0.000 2.044 56 K HA -0.198 4.364 4.320 0.404 0.000 0.210 56 K C 2.171 178.739 176.600 -0.053 0.000 1.049 56 K CA 1.566 57.824 56.287 -0.048 0.000 0.927 56 K CB -0.177 32.298 32.500 -0.042 0.000 0.713 56 K HN -0.039 nan 8.250 nan 0.000 0.443 57 R N -0.165 120.288 120.500 -0.079 0.000 2.096 57 R HA -0.103 4.480 4.340 0.404 0.000 0.235 57 R C 2.560 178.808 176.300 -0.086 0.000 1.127 57 R CA 1.490 57.536 56.100 -0.090 0.000 0.968 57 R CB -0.537 29.677 30.300 -0.144 0.000 0.861 57 R HN 0.330 nan 8.270 nan 0.000 0.440 58 C N 0.818 120.057 119.300 -0.102 0.000 2.446 58 C HA 0.006 4.708 4.460 0.404 0.000 0.277 58 C C 2.655 177.630 174.990 -0.025 0.000 1.275 58 C CA 0.380 59.349 59.018 -0.083 0.000 1.727 58 C CB -0.832 26.844 27.740 -0.107 0.000 2.010 58 C HN 0.413 nan 8.230 nan 0.000 0.486 59 L N 0.583 121.789 121.223 -0.027 0.000 2.056 59 L HA -0.160 4.423 4.340 0.404 0.000 0.207 59 L C 2.620 179.498 176.870 0.013 0.000 1.078 59 L CA 1.532 56.367 54.840 -0.008 0.000 0.749 59 L CB -0.565 41.482 42.059 -0.021 0.000 0.901 59 L HN 0.380 nan 8.230 nan 0.000 0.433 60 K N -0.024 120.382 120.400 0.011 0.000 2.097 60 K HA -0.123 4.440 4.320 0.404 0.000 0.205 60 K C 2.245 178.906 176.600 0.101 0.000 1.050 60 K CA 1.264 57.573 56.287 0.037 0.000 0.938 60 K CB -0.230 32.292 32.500 0.036 0.000 0.718 60 K HN 0.275 nan 8.250 nan 0.000 0.442 61 A N 1.656 124.528 122.820 0.087 0.000 1.877 61 A HA -0.171 4.391 4.320 0.404 0.000 0.216 61 A C 2.065 179.802 177.584 0.257 0.000 1.186 61 A CA 1.308 53.421 52.037 0.127 0.000 0.620 61 A CB -0.391 18.665 19.000 0.092 0.000 0.822 61 A HN 0.192 nan 8.150 nan 0.000 0.443 62 R N -0.772 119.862 120.500 0.224 0.000 2.096 62 R HA -0.149 4.433 4.340 0.404 0.000 0.235 62 R C 2.251 178.657 176.300 0.177 0.000 1.127 62 R CA 1.486 57.731 56.100 0.242 0.000 0.968 62 R CB -0.278 30.077 30.300 0.091 0.000 0.861 62 R HN 0.759 nan 8.270 nan 0.000 0.440 63 E N -0.197 120.053 120.200 0.084 0.000 2.085 63 E HA -0.224 4.368 4.350 0.404 0.000 0.194 63 E C 1.831 178.417 176.600 -0.024 0.000 0.994 63 E CA 1.176 57.575 56.400 -0.001 0.000 0.801 63 E CB 0.048 29.708 29.700 -0.066 0.000 0.743 63 E HN 0.418 nan 8.360 nan 0.000 0.453 64 H N -1.182 117.884 119.070 -0.007 0.000 2.457 64 H HA -0.097 4.701 4.556 0.403 0.000 0.294 64 H C 1.690 176.964 175.328 -0.091 0.000 1.064 64 H CA 1.029 57.030 56.048 -0.079 0.000 1.330 64 H CB -0.101 29.570 29.762 -0.151 0.000 1.395 64 H HN 0.264 nan 8.280 nan 0.000 0.541 65 F N 0.132 120.135 119.950 0.088 0.000 2.546 65 F HA -0.049 4.719 4.527 0.402 0.000 0.298 65 F C 2.495 178.298 175.800 0.005 0.000 1.120 65 F CA 0.544 58.570 58.000 0.043 0.000 1.456 65 F CB 0.077 39.093 39.000 0.028 0.000 1.088 65 F HN 0.151 nan 8.300 nan 0.000 0.572 66 G N -1.021 107.859 108.800 0.134 0.000 2.421 66 G HA2 -0.170 4.032 3.960 0.404 0.000 0.217 66 G HA3 -0.170 4.032 3.960 0.404 0.000 0.217 66 G C 1.699 176.589 174.900 -0.017 0.000 1.143 66 G CA 1.181 46.307 45.100 0.043 0.000 0.784 66 G HN 0.239 nan 8.290 nan 0.000 0.541 67 T N 0.841 115.367 114.554 -0.046 0.000 2.904 67 T HA -0.051 4.542 4.350 0.404 0.000 0.267 67 T C 2.536 177.138 174.700 -0.164 0.000 1.059 67 T CA 0.920 62.931 62.100 -0.149 0.000 1.137 67 T CB -0.062 68.732 68.868 -0.123 0.000 0.879 67 T HN 0.058 nan 8.240 nan 0.000 0.467 68 V N 1.700 121.605 119.914 -0.014 0.000 2.343 68 V HA -0.182 4.180 4.120 0.404 0.000 0.247 68 V C 2.410 178.540 176.094 0.060 0.000 1.051 68 V CA 1.548 63.888 62.300 0.066 0.000 1.036 68 V CB -0.459 31.451 31.823 0.146 0.000 0.654 68 V HN 0.502 nan 8.190 nan 0.000 0.451 69 K N 0.534 120.965 120.400 0.052 0.000 2.057 69 K HA -0.190 4.373 4.320 0.404 0.000 0.207 69 K C 2.270 178.849 176.600 -0.035 0.000 1.049 69 K CA 2.020 58.315 56.287 0.015 0.000 0.931 69 K CB -0.675 31.835 32.500 0.017 0.000 0.714 69 K HN 0.717 nan 8.250 nan 0.000 0.440 70 T N -1.293 113.221 114.554 -0.068 0.000 2.746 70 T HA -0.196 4.396 4.350 0.404 0.000 0.267 70 T C 1.781 176.461 174.700 -0.034 0.000 1.039 70 T CA 1.391 63.440 62.100 -0.085 0.000 1.142 70 T CB -0.652 68.131 68.868 -0.141 0.000 0.866 70 T HN 0.366 nan 8.240 nan 0.000 0.444 71 H N 0.691 119.728 119.070 -0.055 0.000 2.421 71 H HA 0.160 4.958 4.556 0.404 0.000 0.298 71 H C 2.217 177.466 175.328 -0.132 0.000 1.087 71 H CA 1.134 57.140 56.048 -0.070 0.000 1.330 71 H CB -0.119 29.618 29.762 -0.042 0.000 1.388 71 H HN 0.255 nan 8.280 nan 0.000 0.526 72 L N -0.402 120.798 121.223 -0.037 0.000 2.179 72 L HA -0.114 4.468 4.340 0.404 0.000 0.208 72 L C 2.354 179.050 176.870 -0.290 0.000 1.096 72 L CA 0.818 55.507 54.840 -0.251 0.000 0.779 72 L CB -0.200 41.700 42.059 -0.264 0.000 0.922 72 L HN 0.270 nan 8.230 nan 0.000 0.443 73 T N -1.181 113.275 114.554 -0.164 0.000 2.746 73 T HA -0.199 4.393 4.350 0.404 0.000 0.267 73 T C 2.156 176.766 174.700 -0.149 0.000 1.039 73 T CA 1.781 63.791 62.100 -0.150 0.000 1.142 73 T CB -0.084 68.729 68.868 -0.092 0.000 0.866 73 T HN 0.276 nan 8.240 nan 0.000 0.444 74 S N 0.952 116.591 115.700 -0.101 0.000 2.368 74 S HA -0.096 4.616 4.470 0.404 0.000 0.225 74 S C 2.056 176.582 174.600 -0.123 0.000 1.030 74 S CA 1.008 59.160 58.200 -0.080 0.000 0.999 74 S CB -0.525 62.667 63.200 -0.013 0.000 0.844 74 S HN 0.320 nan 8.310 nan 0.000 0.459 75 L N 2.187 123.310 121.223 -0.166 0.000 2.043 75 L HA -0.025 4.558 4.340 0.404 0.000 0.212 75 L C 2.260 178.997 176.870 -0.221 0.000 1.075 75 L CA 1.980 56.712 54.840 -0.180 0.000 0.752 75 L CB -0.896 40.972 42.059 -0.319 0.000 0.891 75 L HN 0.148 nan 8.230 nan 0.000 0.432 76 K N -0.805 119.383 120.400 -0.353 0.000 2.281 76 K HA -0.104 4.458 4.320 0.404 0.000 0.203 76 K C 1.821 178.170 176.600 -0.419 0.000 1.046 76 K CA 1.556 57.590 56.287 -0.422 0.000 0.938 76 K CB -0.324 31.992 32.500 -0.306 0.000 0.737 76 K HN 0.479 nan 8.250 nan 0.000 0.458 77 T N 0.303 114.701 114.554 -0.261 0.000 2.985 77 T HA -0.012 4.580 4.350 0.404 0.000 0.266 77 T C 1.414 176.014 174.700 -0.167 0.000 1.076 77 T CA 0.832 62.818 62.100 -0.189 0.000 1.135 77 T CB 0.113 68.911 68.868 -0.116 0.000 0.890 77 T HN 0.048 nan 8.240 nan 0.000 0.480 78 K N 1.081 121.400 120.400 -0.134 0.000 2.486 78 K HA 0.206 4.768 4.320 0.404 0.000 0.194 78 K C 0.071 176.686 176.600 0.024 0.000 1.033 78 K CA 0.142 56.406 56.287 -0.038 0.000 1.004 78 K CB -0.143 32.368 32.500 0.019 0.000 0.798 78 K HN 0.574 nan 8.250 nan 0.000 0.495 79 F N -2.932 116.980 119.950 -0.063 0.000 2.686 79 F HA 0.574 5.348 4.527 0.411 0.000 0.311 79 F C -3.090 172.747 175.800 0.062 0.000 1.128 79 F CA -3.314 54.650 58.000 -0.060 0.000 0.946 79 F CB 0.685 39.591 39.000 -0.156 0.000 1.336 79 F HN -0.350 nan 8.300 nan 0.000 0.457 80 P HA 0.319 nan 4.420 nan 0.000 0.276 80 P C 0.338 177.847 177.300 0.350 0.000 1.264 80 P CA 0.078 63.310 63.100 0.220 0.000 0.769 80 P CB 1.300 33.160 31.700 0.267 0.000 0.840 81 A N 4.566 127.450 122.820 0.106 0.000 1.986 81 A HA -0.260 4.302 4.320 0.404 0.000 0.220 81 A C 1.935 179.736 177.584 0.361 0.000 1.171 81 A CA 1.920 54.094 52.037 0.228 0.000 0.640 81 A CB -0.965 18.081 19.000 0.076 0.000 0.811 81 A HN 0.701 nan 8.150 nan 0.000 0.451 82 E N 0.368 120.732 120.200 0.273 0.000 2.219 82 E HA -0.265 4.327 4.350 0.404 0.000 0.198 82 E C 1.181 177.964 176.600 0.305 0.000 0.998 82 E CA 1.318 57.864 56.400 0.245 0.000 0.818 82 E CB -0.363 29.444 29.700 0.179 0.000 0.741 82 E HN 0.885 nan 8.360 nan 0.000 0.477 83 Q N -0.685 119.362 119.800 0.412 0.000 2.324 83 Q HA 0.096 4.678 4.340 0.404 0.000 0.373 83 Q C 0.274 176.539 176.000 0.442 0.000 0.909 83 Q CA -0.584 55.447 55.803 0.380 0.000 1.135 83 Q CB -0.039 28.886 28.738 0.312 0.000 1.313 83 Q HN 0.262 nan 8.270 nan 0.000 0.417 84 Y N 0.969 121.476 120.300 0.345 0.000 2.114 84 Y HA -0.293 4.447 4.550 0.317 0.000 0.282 84 Y C 0.775 176.649 175.900 -0.043 0.000 1.165 84 Y CA 1.866 60.101 58.100 0.224 0.000 1.148 84 Y CB -0.074 38.438 38.460 0.087 0.000 0.972 84 Y HN 0.335 nan 8.280 nan 0.000 0.504 85 Y N -0.220 120.276 120.300 0.327 0.000 2.571 85 Y HA -0.057 4.535 4.550 0.069 0.000 0.294 85 Y C 2.633 178.462 175.900 -0.120 0.000 1.141 85 Y CA 1.130 59.299 58.100 0.114 0.000 1.308 85 Y CB -0.263 38.262 38.460 0.109 0.000 1.002 85 Y HN 0.061 nan 8.280 nan 0.000 0.551 86 R N -0.568 119.867 120.500 -0.107 0.000 2.148 86 R HA -0.087 4.495 4.340 0.404 0.000 0.223 86 R C 0.514 176.327 176.300 -0.811 0.000 1.088 86 R CA 1.342 57.162 56.100 -0.467 0.000 0.985 86 R CB -0.106 29.817 30.300 -0.628 0.000 0.880 86 R HN 0.327 nan 8.270 nan 0.000 0.451 87 F N -2.207 117.557 119.950 -0.310 0.000 2.706 87 F HA 0.130 4.919 4.527 0.436 0.000 0.313 87 F C 1.809 176.926 175.800 -1.139 0.000 1.096 87 F CA -0.391 57.328 58.000 -0.467 0.000 1.219 87 F CB -0.103 38.687 39.000 -0.351 0.000 1.051 87 F HN 0.097 nan 8.300 nan 0.000 0.568 88 H N 1.344 119.679 119.070 -1.226 0.000 2.394 88 H HA -0.252 4.542 4.556 0.396 0.000 0.297 88 H C 2.003 176.573 175.328 -1.262 0.000 1.113 88 H CA 2.167 57.197 56.048 -1.696 0.000 1.277 88 H CB 0.219 29.500 29.762 -0.802 0.000 1.370 88 H HN 0.265 nan 8.280 nan 0.000 0.506 89 E N 0.335 119.953 120.200 -0.970 0.000 2.219 89 E HA -0.186 4.407 4.350 0.404 0.000 0.198 89 E C 2.041 178.228 176.600 -0.688 0.000 0.998 89 E CA 1.325 57.256 56.400 -0.783 0.000 0.818 89 E CB -0.392 28.982 29.700 -0.544 0.000 0.741 89 E HN 0.633 nan 8.360 nan 0.000 0.477 90 H N -1.720 117.025 119.070 -0.541 0.000 2.457 90 H HA -0.097 4.698 4.556 0.399 0.000 0.294 90 H C 1.131 176.424 175.328 -0.059 0.000 1.064 90 H CA 1.607 57.516 56.048 -0.232 0.000 1.330 90 H CB -0.255 29.454 29.762 -0.088 0.000 1.395 90 H HN 0.531 nan 8.280 nan 0.000 0.541 91 W N 0.199 121.522 121.300 0.038 0.000 2.862 91 W HA 0.348 5.240 4.660 0.387 0.000 0.376 91 W C 1.823 178.380 176.519 0.064 0.000 1.028 91 W CA -0.963 56.441 57.345 0.099 0.000 1.757 91 W CB -0.279 29.291 29.460 0.183 0.000 1.128 91 W HN -0.208 nan 8.180 nan 0.000 0.566 92 R N 0.636 121.005 120.500 -0.219 0.000 2.096 92 R HA -0.240 4.342 4.340 0.404 0.000 0.240 92 R C 1.944 178.342 176.300 0.162 0.000 1.139 92 R CA 2.347 58.369 56.100 -0.130 0.000 0.952 92 R CB -0.891 29.139 30.300 -0.450 0.000 0.854 92 R HN 0.262 nan 8.270 nan 0.000 0.436 93 F N 0.496 120.467 119.950 0.035 0.000 2.069 93 F HA -0.217 4.550 4.527 0.399 0.000 0.298 93 F C 2.062 177.951 175.800 0.148 0.000 1.113 93 F CA 1.904 59.953 58.000 0.080 0.000 1.214 93 F CB -0.795 38.233 39.000 0.048 0.000 0.978 93 F HN -0.079 nan 8.300 nan 0.000 0.474 94 V N 0.822 120.759 119.914 0.039 0.000 2.626 94 V HA -0.199 4.163 4.120 0.404 0.000 0.252 94 V C 2.294 178.426 176.094 0.063 0.000 1.067 94 V CA 1.631 63.895 62.300 -0.059 0.000 1.081 94 V CB -0.409 31.520 31.823 0.176 0.000 0.686 94 V HN 0.520 nan 8.190 nan 0.000 0.468 95 L N -0.555 120.805 121.223 0.228 0.000 2.056 95 L HA -0.208 4.374 4.340 0.404 0.000 0.207 95 L C 2.638 179.644 176.870 0.227 0.000 1.078 95 L CA 1.981 57.009 54.840 0.313 0.000 0.749 95 L CB -0.258 42.111 42.059 0.516 0.000 0.901 95 L HN 0.438 nan 8.230 nan 0.000 0.433 96 Q N -0.866 119.023 119.800 0.149 0.000 2.119 96 Q HA -0.166 4.417 4.340 0.404 0.000 0.201 96 Q C 2.178 178.229 176.000 0.086 0.000 0.972 96 Q CA 0.922 56.797 55.803 0.118 0.000 0.847 96 Q CB 0.007 28.795 28.738 0.084 0.000 0.903 96 Q HN 0.409 nan 8.270 nan 0.000 0.433 97 R N 0.758 121.226 120.500 -0.052 0.000 2.075 97 R HA -0.058 4.524 4.340 0.404 0.000 0.232 97 R C 2.239 178.650 176.300 0.186 0.000 1.126 97 R CA 0.944 57.068 56.100 0.040 0.000 0.963 97 R CB -0.880 29.308 30.300 -0.186 0.000 0.858 97 R HN 0.303 nan 8.270 nan 0.000 0.435 98 L N 0.461 121.779 121.223 0.159 0.000 2.083 98 L HA -0.127 4.455 4.340 0.404 0.000 0.209 98 L C 2.451 179.498 176.870 0.294 0.000 1.083 98 L CA 0.780 55.776 54.840 0.261 0.000 0.752 98 L CB -0.474 41.753 42.059 0.281 0.000 0.899 98 L HN -0.085 nan 8.230 nan 0.000 0.433 99 V N -0.188 119.878 119.914 0.254 0.000 2.295 99 V HA -0.321 4.041 4.120 0.404 0.000 0.246 99 V C 2.272 178.512 176.094 0.242 0.000 1.049 99 V CA 2.043 64.486 62.300 0.238 0.000 1.024 99 V CB -0.656 31.302 31.823 0.225 0.000 0.648 99 V HN 0.417 nan 8.190 nan 0.000 0.447 100 F N 0.886 120.904 119.950 0.112 0.000 2.069 100 F HA -0.209 4.559 4.527 0.402 0.000 0.298 100 F C 2.009 177.929 175.800 0.199 0.000 1.113 100 F CA 1.757 59.819 58.000 0.103 0.000 1.214 100 F CB -0.724 38.301 39.000 0.041 0.000 0.978 100 F HN 0.059 nan 8.300 nan 0.000 0.474 101 L N 0.257 121.341 121.223 -0.232 0.000 2.046 101 L HA -0.190 4.392 4.340 0.404 0.000 0.208 101 L C 2.877 179.820 176.870 0.121 0.000 1.077 101 L CA 1.349 56.066 54.840 -0.205 0.000 0.747 101 L CB -1.323 40.764 42.059 0.046 0.000 0.896 101 L HN 0.305 nan 8.230 nan 0.000 0.432 102 A N -0.067 122.861 122.820 0.182 0.000 1.902 102 A HA -0.142 4.421 4.320 0.404 0.000 0.217 102 A C 2.517 180.122 177.584 0.035 0.000 1.181 102 A CA 1.680 53.682 52.037 -0.058 0.000 0.623 102 A CB -0.731 18.161 19.000 -0.179 0.000 0.818 102 A HN 0.394 nan 8.150 nan 0.000 0.443 103 A N -1.435 121.458 122.820 0.122 0.000 1.969 103 A HA -0.006 4.556 4.320 0.404 0.000 0.218 103 A C 1.984 179.727 177.584 0.265 0.000 1.169 103 A CA 1.559 53.713 52.037 0.196 0.000 0.635 103 A CB -0.628 18.511 19.000 0.232 0.000 0.810 103 A HN 0.573 nan 8.150 nan 0.000 0.445 104 F N 0.680 120.619 119.950 -0.018 0.000 2.186 104 F HA -0.080 4.689 4.527 0.403 0.000 0.299 104 F C 2.263 178.069 175.800 0.009 0.000 1.090 104 F CA 1.204 59.188 58.000 -0.026 0.000 1.307 104 F CB -0.602 38.232 39.000 -0.277 0.000 1.019 104 F HN 0.040 nan 8.300 nan 0.000 0.489 105 V N -0.480 119.435 119.914 0.001 0.000 2.261 105 V HA -0.290 4.073 4.120 0.404 0.000 0.246 105 V C 2.510 178.568 176.094 -0.060 0.000 1.047 105 V CA 1.751 63.991 62.300 -0.101 0.000 1.015 105 V CB -0.907 30.897 31.823 -0.032 0.000 0.642 105 V HN 0.182 nan 8.190 nan 0.000 0.446 106 V N -1.069 118.849 119.914 0.007 0.000 2.407 106 V HA -0.290 4.072 4.120 0.404 0.000 0.248 106 V C 2.185 178.281 176.094 0.003 0.000 1.055 106 V CA 2.356 64.661 62.300 0.008 0.000 1.049 106 V CB -0.766 31.085 31.823 0.047 0.000 0.662 106 V HN 0.667 nan 8.190 nan 0.000 0.455 107 Y N -0.076 120.210 120.300 -0.023 0.000 2.181 107 Y HA -0.207 4.585 4.550 0.404 0.000 0.288 107 Y C 2.193 178.035 175.900 -0.098 0.000 1.146 107 Y CA 1.450 59.501 58.100 -0.082 0.000 1.164 107 Y CB -0.136 38.287 38.460 -0.061 0.000 0.982 107 Y HN 0.130 nan 8.280 nan 0.000 0.515 108 L N 0.656 121.845 121.223 -0.057 0.000 2.046 108 L HA -0.204 4.378 4.340 0.404 0.000 0.208 108 L C 2.181 178.931 176.870 -0.201 0.000 1.077 108 L CA 1.897 56.638 54.840 -0.164 0.000 0.747 108 L CB -0.972 40.911 42.059 -0.294 0.000 0.896 108 L HN 0.330 nan 8.230 nan 0.000 0.432 109 E N -1.670 118.427 120.200 -0.172 0.000 2.076 109 E HA -0.105 4.488 4.350 0.404 0.000 0.190 109 E C 1.584 178.091 176.600 -0.156 0.000 0.979 109 E CA 1.557 57.872 56.400 -0.141 0.000 0.807 109 E CB -0.005 29.634 29.700 -0.102 0.000 0.761 109 E HN 0.567 nan 8.360 nan 0.000 0.454 110 T N -3.063 111.377 114.554 -0.192 0.000 3.043 110 T HA 0.166 4.758 4.350 0.404 0.000 0.272 110 T C 0.112 174.639 174.700 -0.288 0.000 0.990 110 T CA -0.239 61.752 62.100 -0.181 0.000 0.897 110 T CB 0.221 69.031 68.868 -0.098 0.000 1.111 110 T HN 0.086 nan 8.240 nan 0.000 0.529 111 E N 0.643 120.480 120.200 -0.604 0.000 2.476 111 E HA -0.167 4.425 4.350 0.404 0.000 0.251 111 E C -0.181 176.126 176.600 -0.488 0.000 1.130 111 E CA 0.808 56.567 56.400 -1.067 0.000 0.736 111 E CB -1.971 27.369 29.700 -0.599 0.000 1.298 111 E HN 0.600 nan 8.360 nan 0.000 0.400 112 T N -0.315 114.114 114.554 -0.209 0.000 2.907 112 T HA 0.589 5.181 4.350 0.404 0.000 0.290 112 T C -1.323 173.567 174.700 0.318 0.000 1.066 112 T CA -0.847 61.331 62.100 0.131 0.000 1.012 112 T CB 1.400 70.327 68.868 0.099 0.000 1.184 112 T HN 0.155 nan 8.240 nan 0.000 0.522 113 L N 4.085 125.608 121.223 0.500 0.000 2.265 113 L HA 0.589 5.172 4.340 0.404 0.000 0.288 113 L C -0.430 176.631 176.870 0.319 0.000 1.058 113 L CA -0.269 54.880 54.840 0.514 0.000 0.809 113 L CB 0.622 42.978 42.059 0.496 0.000 1.179 113 L HN 0.457 nan 8.230 nan 0.000 0.429 114 V N 3.870 123.958 119.914 0.289 0.000 2.763 114 V HA 0.091 4.453 4.120 0.404 0.000 0.306 114 V C 1.046 177.306 176.094 0.278 0.000 1.059 114 V CA -0.191 62.246 62.300 0.227 0.000 1.138 114 V CB 0.204 32.146 31.823 0.200 0.000 0.940 114 V HN 0.879 nan 8.190 nan 0.000 0.489 115 T N 3.921 118.575 114.554 0.167 0.000 2.918 115 T HA 0.138 4.731 4.350 0.404 0.000 0.302 115 T C 1.272 175.992 174.700 0.034 0.000 1.045 115 T CA -0.122 62.028 62.100 0.084 0.000 1.114 115 T CB 0.672 69.555 68.868 0.023 0.000 0.965 115 T HN 0.788 nan 8.240 nan 0.000 0.540 116 R N 1.436 121.771 120.500 -0.275 0.000 2.096 116 R HA -0.125 4.457 4.340 0.404 0.000 0.235 116 R C 1.819 178.052 176.300 -0.112 0.000 1.127 116 R CA 1.696 57.551 56.100 -0.409 0.000 0.968 116 R CB -0.015 29.784 30.300 -0.836 0.000 0.861 116 R HN 0.545 nan 8.270 nan 0.000 0.440 117 E N 0.117 120.257 120.200 -0.099 0.000 2.077 117 E HA -0.110 4.482 4.350 0.404 0.000 0.193 117 E C 1.747 178.344 176.600 -0.005 0.000 0.989 117 E CA 1.514 57.890 56.400 -0.039 0.000 0.800 117 E CB -0.205 29.470 29.700 -0.042 0.000 0.746 117 E HN 0.473 nan 8.360 nan 0.000 0.452 118 A N 0.095 122.917 122.820 0.003 0.000 1.933 118 A HA -0.142 4.420 4.320 0.404 0.000 0.218 118 A C 2.422 180.012 177.584 0.010 0.000 1.175 118 A CA 1.367 53.410 52.037 0.009 0.000 0.628 118 A CB -0.561 18.452 19.000 0.022 0.000 0.814 118 A HN 0.162 nan 8.150 nan 0.000 0.444 119 V N -0.690 119.254 119.914 0.051 0.000 2.358 119 V HA -0.201 4.161 4.120 0.404 0.000 0.246 119 V C 2.707 178.830 176.094 0.049 0.000 1.047 119 V CA 2.388 64.723 62.300 0.059 0.000 1.035 119 V CB -1.152 30.777 31.823 0.177 0.000 0.658 119 V HN 0.575 nan 8.190 nan 0.000 0.452 120 T N -0.374 114.219 114.554 0.065 0.000 2.720 120 T HA -0.238 4.355 4.350 0.404 0.000 0.268 120 T C 1.828 176.555 174.700 0.044 0.000 1.037 120 T CA 1.893 64.039 62.100 0.076 0.000 1.144 120 T CB -0.209 68.701 68.868 0.070 0.000 0.864 120 T HN 0.597 nan 8.240 nan 0.000 0.444 121 E N 0.181 120.391 120.200 0.015 0.000 2.106 121 E HA -0.009 4.583 4.350 0.404 0.000 0.192 121 E C 2.135 178.720 176.600 -0.026 0.000 0.984 121 E CA 0.779 57.178 56.400 -0.003 0.000 0.806 121 E CB -0.148 29.545 29.700 -0.011 0.000 0.750 121 E HN 0.485 nan 8.360 nan 0.000 0.458 122 I N 0.824 121.354 120.570 -0.066 0.000 2.394 122 I HA -0.224 4.188 4.170 0.404 0.000 0.251 122 I C 1.833 177.899 176.117 -0.084 0.000 1.136 122 I CA 0.901 62.110 61.300 -0.152 0.000 1.425 122 I CB -0.015 37.778 38.000 -0.346 0.000 1.079 122 I HN 0.119 nan 8.210 nan 0.000 0.425 123 L N 0.389 121.611 121.223 -0.002 0.000 2.591 123 L HA 0.206 4.788 4.340 0.404 0.000 0.228 123 L C 1.594 178.497 176.870 0.055 0.000 1.133 123 L CA 0.385 55.276 54.840 0.085 0.000 0.880 123 L CB -0.433 41.705 42.059 0.132 0.000 1.033 123 L HN 0.458 nan 8.230 nan 0.000 0.450 124 G N 1.266 110.084 108.800 0.029 0.000 2.180 124 G HA2 -0.333 3.870 3.960 0.404 0.000 0.263 124 G HA3 -0.333 3.870 3.960 0.404 0.000 0.263 124 G C 0.375 175.283 174.900 0.012 0.000 0.989 124 G CA 0.791 45.898 45.100 0.012 0.000 0.692 124 G HN 0.411 nan 8.290 nan 0.000 0.526 125 I N -0.755 119.844 120.570 0.048 0.000 3.502 125 I HA 0.646 5.058 4.170 0.404 0.000 0.302 125 I C 0.407 176.583 176.117 0.099 0.000 1.170 125 I CA -0.935 60.420 61.300 0.092 0.000 0.953 125 I CB 0.982 39.102 38.000 0.199 0.000 1.475 125 I HN 0.057 nan 8.210 nan 0.000 0.657 126 E N 2.927 123.206 120.200 0.130 0.000 2.250 126 E HA 0.404 4.997 4.350 0.404 0.000 0.269 126 E C -2.274 174.441 176.600 0.192 0.000 1.018 126 E CA -1.521 54.956 56.400 0.129 0.000 0.873 126 E CB 0.722 30.480 29.700 0.096 0.000 1.134 126 E HN 0.332 nan 8.360 nan 0.000 0.403 127 P HA -0.046 nan 4.420 nan 0.000 0.293 127 P C -0.564 176.783 177.300 0.078 0.000 1.285 127 P CA -0.063 63.092 63.100 0.090 0.000 0.775 127 P CB 0.371 32.095 31.700 0.041 0.000 1.351 128 D N -1.632 118.726 120.400 -0.070 0.000 2.387 128 D HA 0.205 5.088 4.640 0.404 0.000 0.251 128 D C 0.756 176.818 176.300 -0.397 0.000 1.141 128 D CA -0.026 53.841 54.000 -0.221 0.000 0.987 128 D CB 0.456 41.165 40.800 -0.152 0.000 1.116 128 D HN 0.179 nan 8.370 nan 0.000 0.491 129 R N -0.281 119.921 120.500 -0.497 0.000 2.064 129 R HA -0.171 4.411 4.340 0.404 0.000 0.083 129 R C -0.078 175.864 176.300 -0.597 0.000 0.934 129 R CA 1.419 57.270 56.100 -0.415 0.000 1.811 129 R CB -1.844 28.331 30.300 -0.208 0.000 0.414 129 R HN 0.666 nan 8.270 nan 0.000 0.707 130 E N 0.738 120.739 120.200 -0.332 0.000 2.404 130 E HA 0.553 5.145 4.350 0.404 0.000 0.264 130 E C -0.207 176.564 176.600 0.284 0.000 0.946 130 E CA -0.375 56.050 56.400 0.041 0.000 0.806 130 E CB 1.471 31.208 29.700 0.060 0.000 1.334 130 E HN 0.319 nan 8.360 nan 0.000 0.429 131 K N -1.322 119.259 120.400 0.301 0.000 3.320 131 K HA -0.089 4.473 4.320 0.404 0.000 0.236 131 K C 0.352 177.002 176.600 0.084 0.000 1.254 131 K CA 0.493 56.892 56.287 0.186 0.000 0.883 131 K CB -1.209 31.394 32.500 0.172 0.000 1.714 131 K HN 0.804 nan 8.250 nan 0.000 0.571 132 G N 0.712 109.471 108.800 -0.069 0.000 2.233 132 G HA2 0.025 4.227 3.960 0.404 0.000 0.162 132 G HA3 0.025 4.227 3.960 0.404 0.000 0.162 132 G C -1.727 172.827 174.900 -0.576 0.000 1.327 132 G CA -0.496 44.479 45.100 -0.209 0.000 1.187 132 G HN 0.089 nan 8.290 nan 0.000 0.479 133 F N 3.650 123.372 119.950 -0.380 0.000 2.506 133 F HA 0.580 5.367 4.527 0.434 0.000 0.371 133 F C 0.731 176.300 175.800 -0.385 0.000 1.078 133 F CA -0.105 57.770 58.000 -0.210 0.000 1.195 133 F CB 0.353 39.332 39.000 -0.035 0.000 1.099 133 F HN 0.417 nan 8.300 nan 0.000 0.548 134 H N 5.298 124.123 119.070 -0.409 0.000 2.676 134 H HA 0.445 5.233 4.556 0.386 0.000 0.352 134 H C -1.097 174.122 175.328 -0.181 0.000 1.193 134 H CA -1.056 54.820 56.048 -0.287 0.000 1.243 134 H CB 1.937 31.470 29.762 -0.381 0.000 1.751 134 H HN 0.484 nan 8.280 nan 0.000 0.567 135 L N 2.376 123.671 121.223 0.119 0.000 2.301 135 L HA 0.224 4.807 4.340 0.404 0.000 0.278 135 L C 0.055 176.989 176.870 0.107 0.000 1.022 135 L CA -0.465 54.470 54.840 0.158 0.000 0.854 135 L CB 0.144 42.317 42.059 0.191 0.000 1.226 135 L HN 0.471 nan 8.230 nan 0.000 0.429 136 D N 2.499 122.968 120.400 0.114 0.000 2.443 136 D HA -0.072 4.811 4.640 0.404 0.000 0.234 136 D C 1.148 177.533 176.300 0.140 0.000 1.172 136 D CA 0.243 54.310 54.000 0.111 0.000 0.878 136 D CB 1.663 42.543 40.800 0.134 0.000 1.204 136 D HN 0.421 nan 8.370 nan 0.000 0.453 137 V N 3.003 122.977 119.914 0.100 0.000 2.548 137 V HA -0.194 4.169 4.120 0.404 0.000 0.249 137 V C 2.180 178.391 176.094 0.196 0.000 1.055 137 V CA 1.503 63.874 62.300 0.119 0.000 1.065 137 V CB -0.378 31.472 31.823 0.045 0.000 0.681 137 V HN 0.577 nan 8.190 nan 0.000 0.462 138 E N -0.230 120.069 120.200 0.165 0.000 2.107 138 E HA -0.198 4.394 4.350 0.404 0.000 0.191 138 E C 1.657 178.387 176.600 0.216 0.000 0.982 138 E CA 1.152 57.658 56.400 0.177 0.000 0.809 138 E CB -0.501 29.288 29.700 0.149 0.000 0.756 138 E HN 0.533 nan 8.360 nan 0.000 0.459 139 D N 0.448 120.997 120.400 0.249 0.000 2.178 139 D HA -0.130 4.752 4.640 0.404 0.000 0.202 139 D C 1.824 178.285 176.300 0.269 0.000 0.974 139 D CA 0.727 54.892 54.000 0.274 0.000 0.841 139 D CB -0.409 40.595 40.800 0.340 0.000 0.953 139 D HN 0.278 nan 8.370 nan 0.000 0.478 140 Y N 1.321 121.717 120.300 0.159 0.000 2.163 140 Y HA -0.129 4.662 4.550 0.401 0.000 0.288 140 Y C 2.163 178.158 175.900 0.160 0.000 1.136 140 Y CA 1.318 59.505 58.100 0.146 0.000 1.147 140 Y CB -0.272 38.251 38.460 0.104 0.000 0.987 140 Y HN -0.130 nan 8.280 nan 0.000 0.509 141 L N -0.629 120.676 121.223 0.138 0.000 2.141 141 L HA -0.205 4.377 4.340 0.404 0.000 0.209 141 L C 2.464 179.434 176.870 0.167 0.000 1.094 141 L CA 1.292 56.206 54.840 0.124 0.000 0.763 141 L CB -0.585 41.623 42.059 0.249 0.000 0.908 141 L HN 0.184 nan 8.230 nan 0.000 0.437 142 S N 0.061 115.844 115.700 0.138 0.000 2.383 142 S HA -0.104 4.608 4.470 0.404 0.000 0.227 142 S C 2.054 176.687 174.600 0.054 0.000 1.026 142 S CA 1.185 59.444 58.200 0.099 0.000 0.981 142 S CB -0.488 62.780 63.200 0.113 0.000 0.818 142 S HN 0.602 nan 8.310 nan 0.000 0.472 143 G N 1.319 110.154 108.800 0.057 0.000 2.418 143 G HA2 -0.141 4.061 3.960 0.404 0.000 0.217 143 G HA3 -0.141 4.061 3.960 0.404 0.000 0.217 143 G C 1.429 176.363 174.900 0.058 0.000 1.158 143 G CA 0.911 46.059 45.100 0.079 0.000 0.771 143 G HN 0.423 nan 8.290 nan 0.000 0.545 144 V N 0.900 120.791 119.914 -0.039 0.000 2.407 144 V HA -0.104 4.259 4.120 0.404 0.000 0.248 144 V C 2.883 179.021 176.094 0.074 0.000 1.055 144 V CA 1.280 63.586 62.300 0.010 0.000 1.049 144 V CB -0.376 31.410 31.823 -0.062 0.000 0.662 144 V HN 0.335 nan 8.190 nan 0.000 0.455 145 L N -0.730 120.522 121.223 0.048 0.000 2.093 145 L HA -0.154 4.429 4.340 0.404 0.000 0.208 145 L C 2.330 179.139 176.870 -0.102 0.000 1.085 145 L CA 1.563 56.372 54.840 -0.051 0.000 0.755 145 L CB -0.430 41.566 42.059 -0.104 0.000 0.904 145 L HN 0.278 nan 8.230 nan 0.000 0.435 146 I N -0.486 119.997 120.570 -0.144 0.000 2.315 146 I HA -0.290 4.122 4.170 0.404 0.000 0.248 146 I C 2.455 178.295 176.117 -0.462 0.000 1.117 146 I CA 0.761 61.840 61.300 -0.368 0.000 1.404 146 I CB -0.236 37.449 38.000 -0.525 0.000 1.071 146 I HN 0.289 nan 8.210 nan 0.000 0.419 147 L N 1.432 122.583 121.223 -0.120 0.000 2.046 147 L HA -0.173 4.410 4.340 0.404 0.000 0.208 147 L C 2.679 179.550 176.870 0.001 0.000 1.077 147 L CA 2.377 57.287 54.840 0.116 0.000 0.747 147 L CB -1.092 41.146 42.059 0.298 0.000 0.896 147 L HN 0.230 nan 8.230 nan 0.000 0.432 148 A N -0.382 122.442 122.820 0.008 0.000 1.908 148 A HA -0.211 4.351 4.320 0.404 0.000 0.218 148 A C 2.409 179.976 177.584 -0.028 0.000 1.181 148 A CA 2.159 54.204 52.037 0.013 0.000 0.627 148 A CB -0.825 18.175 19.000 0.001 0.000 0.818 148 A HN 0.594 nan 8.150 nan 0.000 0.445 149 S N -0.675 114.976 115.700 -0.082 0.000 2.368 149 S HA -0.156 4.556 4.470 0.404 0.000 0.225 149 S C 1.960 176.513 174.600 -0.079 0.000 1.030 149 S CA 1.548 59.703 58.200 -0.075 0.000 0.999 149 S CB -0.291 62.833 63.200 -0.126 0.000 0.844 149 S HN 0.706 nan 8.310 nan 0.000 0.459 150 E N 1.073 121.181 120.200 -0.153 0.000 2.110 150 E HA -0.089 4.503 4.350 0.404 0.000 0.193 150 E C 1.757 178.337 176.600 -0.032 0.000 0.988 150 E CA 0.732 57.057 56.400 -0.124 0.000 0.804 150 E CB -0.301 29.255 29.700 -0.240 0.000 0.745 150 E HN 0.213 nan 8.360 nan 0.000 0.458 151 L N 0.406 121.600 121.223 -0.048 0.000 2.141 151 L HA -0.090 4.493 4.340 0.404 0.000 0.209 151 L C 2.397 179.315 176.870 0.080 0.000 1.094 151 L CA 1.899 56.748 54.840 0.015 0.000 0.763 151 L CB -1.005 41.020 42.059 -0.057 0.000 0.908 151 L HN 0.278 nan 8.230 nan 0.000 0.437 152 S N -0.992 114.742 115.700 0.057 0.000 2.383 152 S HA -0.228 4.484 4.470 0.404 0.000 0.227 152 S C 2.174 176.828 174.600 0.090 0.000 1.026 152 S CA 0.898 59.136 58.200 0.063 0.000 0.981 152 S CB -0.487 62.733 63.200 0.035 0.000 0.818 152 S HN 0.445 nan 8.310 nan 0.000 0.472 153 R N 0.797 121.354 120.500 0.095 0.000 2.075 153 R HA 0.123 4.705 4.340 0.404 0.000 0.232 153 R C 2.438 178.877 176.300 0.232 0.000 1.126 153 R CA 1.152 57.312 56.100 0.100 0.000 0.963 153 R CB -0.434 29.866 30.300 -0.000 0.000 0.858 153 R HN 0.476 nan 8.270 nan 0.000 0.435 154 L N 0.452 121.884 121.223 0.348 0.000 2.083 154 L HA -0.172 4.410 4.340 0.404 0.000 0.209 154 L C 2.375 179.430 176.870 0.308 0.000 1.083 154 L CA 1.600 56.680 54.840 0.400 0.000 0.752 154 L CB -0.371 41.883 42.059 0.325 0.000 0.899 154 L HN 0.325 nan 8.230 nan 0.000 0.433 155 S N -0.902 114.930 115.700 0.220 0.000 2.359 155 S HA -0.169 4.543 4.470 0.404 0.000 0.224 155 S C 1.899 176.591 174.600 0.154 0.000 1.035 155 S CA 1.512 59.815 58.200 0.173 0.000 1.018 155 S CB -0.136 63.145 63.200 0.135 0.000 0.876 155 S HN 0.314 nan 8.310 nan 0.000 0.448 156 V N 2.966 122.969 119.914 0.149 0.000 2.261 156 V HA -0.166 4.196 4.120 0.404 0.000 0.246 156 V C 2.269 178.454 176.094 0.152 0.000 1.047 156 V CA 2.000 64.378 62.300 0.129 0.000 1.015 156 V CB -0.813 31.074 31.823 0.107 0.000 0.642 156 V HN 0.516 nan 8.190 nan 0.000 0.446 157 N N -0.081 118.749 118.700 0.216 0.000 2.381 157 N HA -0.123 4.859 4.740 0.404 0.000 0.182 157 N C 2.090 177.764 175.510 0.274 0.000 1.025 157 N CA 1.531 54.736 53.050 0.259 0.000 0.888 157 N CB -0.303 38.401 38.487 0.362 0.000 0.965 157 N HN 0.506 nan 8.380 nan 0.000 0.438 158 S N 0.352 116.202 115.700 0.250 0.000 2.383 158 S HA -0.041 4.672 4.470 0.404 0.000 0.227 158 S C 2.030 176.513 174.600 -0.194 0.000 1.026 158 S CA 0.689 58.867 58.200 -0.037 0.000 0.981 158 S CB -0.132 63.032 63.200 -0.059 0.000 0.818 158 S HN 0.033 nan 8.310 nan 0.000 0.472 159 V N 1.481 121.377 119.914 -0.030 0.000 2.307 159 V HA -0.121 4.241 4.120 0.404 0.000 0.245 159 V C 2.711 178.813 176.094 0.014 0.000 1.045 159 V CA 2.284 64.592 62.300 0.014 0.000 1.024 159 V CB -1.382 30.516 31.823 0.125 0.000 0.651 159 V HN 0.548 nan 8.190 nan 0.000 0.449 160 T N 0.527 115.115 114.554 0.055 0.000 2.803 160 T HA -0.157 4.435 4.350 0.404 0.000 0.269 160 T C 1.730 176.444 174.700 0.023 0.000 1.052 160 T CA 1.539 63.679 62.100 0.067 0.000 1.136 160 T CB -0.343 68.583 68.868 0.096 0.000 0.864 160 T HN 0.553 nan 8.240 nan 0.000 0.467 161 A N 0.106 122.913 122.820 -0.022 0.000 2.238 161 A HA 0.521 5.084 4.320 0.404 0.000 0.208 161 A C 1.950 179.392 177.584 -0.237 0.000 1.177 161 A CA 0.828 52.829 52.037 -0.059 0.000 0.804 161 A CB -0.689 18.339 19.000 0.046 0.000 0.823 161 A HN 0.692 nan 8.150 nan 0.000 0.482 162 G N -0.580 108.011 108.800 -0.349 0.000 2.176 162 G HA2 -0.236 3.966 3.960 0.404 0.000 0.253 162 G HA3 -0.236 3.966 3.960 0.404 0.000 0.253 162 G C -0.066 174.199 174.900 -1.059 0.000 0.979 162 G CA 0.288 45.024 45.100 -0.608 0.000 0.641 162 G HN 0.601 nan 8.290 nan 0.000 0.530 163 D N -0.033 119.830 120.400 -0.896 0.000 2.396 163 D HA 0.543 5.426 4.640 0.404 0.000 0.225 163 D C 0.765 176.650 176.300 -0.692 0.000 1.121 163 D CA -0.804 52.717 54.000 -0.798 0.000 0.853 163 D CB 0.194 40.520 40.800 -0.790 0.000 1.043 163 D HN 0.209 nan 8.370 nan 0.000 0.500 164 Y N 1.546 121.676 120.300 -0.283 0.000 2.457 164 Y HA 0.126 4.918 4.550 0.404 0.000 0.263 164 Y C 2.273 178.081 175.900 -0.153 0.000 1.164 164 Y CA -0.218 57.712 58.100 -0.283 0.000 1.274 164 Y CB 0.092 38.247 38.460 -0.509 0.000 1.097 164 Y HN 0.340 nan 8.280 nan 0.000 0.523 165 S N 0.204 115.875 115.700 -0.049 0.000 2.441 165 S HA -0.066 4.646 4.470 0.404 0.000 0.224 165 S C 2.228 176.837 174.600 0.014 0.000 1.043 165 S CA 0.481 58.690 58.200 0.014 0.000 0.948 165 S CB -0.008 63.164 63.200 -0.046 0.000 0.810 165 S HN 0.425 nan 8.310 nan 0.000 0.504 166 R N 1.277 121.710 120.500 -0.113 0.000 2.117 166 R HA -0.037 4.545 4.340 0.404 0.000 0.243 166 R C -1.056 175.314 176.300 0.118 0.000 1.143 166 R CA 1.870 57.934 56.100 -0.061 0.000 0.968 166 R CB -1.125 29.134 30.300 -0.069 0.000 0.863 166 R HN 0.373 nan 8.270 nan 0.000 0.444 167 P HA -0.173 nan 4.420 nan 0.000 0.216 167 P C 1.016 178.424 177.300 0.181 0.000 1.150 167 P CA 0.993 64.177 63.100 0.141 0.000 0.837 167 P CB 0.011 31.777 31.700 0.110 0.000 0.786 168 L N -1.559 119.790 121.223 0.210 0.000 2.056 168 L HA -0.177 4.405 4.340 0.404 0.000 0.207 168 L C 2.308 179.318 176.870 0.234 0.000 1.078 168 L CA 2.158 57.123 54.840 0.207 0.000 0.749 168 L CB -1.853 40.327 42.059 0.202 0.000 0.901 168 L HN 0.151 nan 8.230 nan 0.000 0.433 169 H N -0.541 118.607 119.070 0.130 0.000 2.357 169 H HA -0.038 4.760 4.556 0.404 0.000 0.301 169 H C 2.328 177.809 175.328 0.256 0.000 1.082 169 H CA 1.139 57.289 56.048 0.170 0.000 1.342 169 H CB -0.168 29.677 29.762 0.138 0.000 1.389 169 H HN 0.189 nan 8.280 nan 0.000 0.511 170 I N -0.594 120.207 120.570 0.385 0.000 2.226 170 I HA -0.295 4.117 4.170 0.404 0.000 0.245 170 I C 2.537 178.824 176.117 0.283 0.000 1.100 170 I CA 1.443 62.941 61.300 0.330 0.000 1.374 170 I CB -0.335 37.805 38.000 0.232 0.000 1.057 170 I HN 0.235 nan 8.210 nan 0.000 0.413 171 S N 0.225 116.052 115.700 0.212 0.000 2.368 171 S HA -0.201 4.511 4.470 0.404 0.000 0.225 171 S C 2.075 176.767 174.600 0.153 0.000 1.030 171 S CA 2.312 60.603 58.200 0.152 0.000 0.999 171 S CB -0.329 62.942 63.200 0.120 0.000 0.844 171 S HN 0.421 nan 8.310 nan 0.000 0.459 172 T N 1.418 116.076 114.554 0.173 0.000 2.708 172 T HA -0.058 4.534 4.350 0.404 0.000 0.266 172 T C 1.319 176.137 174.700 0.197 0.000 1.037 172 T CA 1.527 63.717 62.100 0.150 0.000 1.146 172 T CB -0.578 68.365 68.868 0.125 0.000 0.865 172 T HN 0.500 nan 8.240 nan 0.000 0.435 173 F N 1.684 121.714 119.950 0.132 0.000 2.046 173 F HA -0.067 4.702 4.527 0.403 0.000 0.297 173 F C 2.082 177.944 175.800 0.104 0.000 1.123 173 F CA 1.112 59.203 58.000 0.151 0.000 1.199 173 F CB -0.547 38.587 39.000 0.223 0.000 0.972 173 F HN 0.071 nan 8.300 nan 0.000 0.474 174 I N 0.340 120.984 120.570 0.123 0.000 2.335 174 I HA -0.349 4.064 4.170 0.404 0.000 0.251 174 I C 2.128 178.232 176.117 -0.022 0.000 1.129 174 I CA 1.264 62.562 61.300 -0.002 0.000 1.402 174 I CB -0.634 37.411 38.000 0.075 0.000 1.069 174 I HN 0.287 nan 8.210 nan 0.000 0.424 175 N N 0.722 119.434 118.700 0.020 0.000 2.244 175 N HA -0.160 4.822 4.740 0.404 0.000 0.183 175 N C 1.636 177.148 175.510 0.004 0.000 1.016 175 N CA 1.165 54.229 53.050 0.023 0.000 0.866 175 N CB -0.005 38.506 38.487 0.040 0.000 0.980 175 N HN 0.505 nan 8.380 nan 0.000 0.430 176 E N 0.692 120.868 120.200 -0.040 0.000 2.107 176 E HA -0.051 4.541 4.350 0.404 0.000 0.191 176 E C 2.067 178.619 176.600 -0.079 0.000 0.982 176 E CA 0.421 56.787 56.400 -0.057 0.000 0.809 176 E CB 0.003 29.658 29.700 -0.074 0.000 0.756 176 E HN 0.322 nan 8.360 nan 0.000 0.459 177 L N 1.091 122.225 121.223 -0.148 0.000 2.083 177 L HA -0.185 4.397 4.340 0.404 0.000 0.209 177 L C 2.350 179.348 176.870 0.212 0.000 1.083 177 L CA 1.041 55.870 54.840 -0.019 0.000 0.752 177 L CB -0.334 41.694 42.059 -0.051 0.000 0.899 177 L HN 0.117 nan 8.230 nan 0.000 0.433 178 D N -0.186 120.302 120.400 0.146 0.000 2.097 178 D HA -0.147 4.736 4.640 0.404 0.000 0.195 178 D C 2.240 178.657 176.300 0.196 0.000 0.989 178 D CA 1.455 55.583 54.000 0.214 0.000 0.827 178 D CB 0.172 41.041 40.800 0.115 0.000 0.966 178 D HN 0.090 nan 8.370 nan 0.000 0.456 179 S N -0.571 115.189 115.700 0.101 0.000 2.368 179 S HA -0.058 4.654 4.470 0.404 0.000 0.225 179 S C 2.080 176.707 174.600 0.044 0.000 1.030 179 S CA 1.119 59.359 58.200 0.067 0.000 0.999 179 S CB -0.761 62.459 63.200 0.032 0.000 0.844 179 S HN 0.472 nan 8.310 nan 0.000 0.459 180 G N 0.844 109.654 108.800 0.016 0.000 2.459 180 G HA2 -0.176 4.026 3.960 0.404 0.000 0.217 180 G HA3 -0.176 4.026 3.960 0.404 0.000 0.217 180 G C 1.129 175.947 174.900 -0.137 0.000 1.183 180 G CA 0.575 45.628 45.100 -0.079 0.000 0.776 180 G HN 0.486 nan 8.290 nan 0.000 0.552 181 F N 0.590 120.483 119.950 -0.095 0.000 2.269 181 F HA 0.037 4.805 4.527 0.402 0.000 0.301 181 F C 2.759 178.395 175.800 -0.274 0.000 1.082 181 F CA 1.200 59.047 58.000 -0.256 0.000 1.360 181 F CB -0.006 38.743 39.000 -0.417 0.000 1.041 181 F HN 0.009 nan 8.300 nan 0.000 0.512 182 R N 0.715 121.255 120.500 0.066 0.000 2.081 182 R HA -0.129 4.454 4.340 0.404 0.000 0.235 182 R C 2.060 178.361 176.300 0.001 0.000 1.131 182 R CA 1.305 57.443 56.100 0.064 0.000 0.960 182 R CB -0.689 29.669 30.300 0.096 0.000 0.856 182 R HN 0.275 nan 8.270 nan 0.000 0.436 183 L N 0.518 121.727 121.223 -0.024 0.000 2.187 183 L HA -0.118 4.464 4.340 0.404 0.000 0.213 183 L C 0.560 177.397 176.870 -0.056 0.000 1.100 183 L CA 0.504 55.321 54.840 -0.039 0.000 0.765 183 L CB -0.470 41.558 42.059 -0.051 0.000 0.904 183 L HN 0.150 nan 8.230 nan 0.000 0.437 184 L N 0.003 121.172 121.223 -0.090 0.000 2.417 184 L HA 0.062 4.645 4.340 0.404 0.000 0.268 184 L C 0.594 177.430 176.870 -0.056 0.000 1.158 184 L CA 0.234 55.020 54.840 -0.090 0.000 0.819 184 L CB 0.328 42.305 42.059 -0.136 0.000 1.112 184 L HN 0.113 nan 8.230 nan 0.000 0.458 185 N N 2.968 121.646 118.700 -0.037 0.000 3.170 185 N HA 0.257 5.239 4.740 0.404 0.000 0.305 185 N C -0.453 175.052 175.510 -0.009 0.000 1.499 185 N CA -0.487 52.553 53.050 -0.015 0.000 1.110 185 N CB 0.313 38.793 38.487 -0.011 0.000 1.390 185 N HN 0.515 nan 8.380 nan 0.000 0.508 186 L N 2.798 124.015 121.223 -0.011 0.000 2.667 186 L HA -0.116 4.467 4.340 0.404 0.000 0.278 186 L C 1.897 178.782 176.870 0.024 0.000 1.217 186 L CA 0.352 55.198 54.840 0.010 0.000 0.935 186 L CB 0.326 42.396 42.059 0.019 0.000 1.193 186 L HN 0.512 nan 8.230 nan 0.000 0.493 187 K N 2.381 122.794 120.400 0.021 0.000 2.329 187 K HA -0.007 4.555 4.320 0.404 0.000 0.198 187 K C 0.579 177.194 176.600 0.025 0.000 1.085 187 K CA -0.027 56.271 56.287 0.018 0.000 0.961 187 K CB -0.157 32.346 32.500 0.005 0.000 0.971 187 K HN 0.426 nan 8.250 nan 0.000 0.502 188 N N 2.618 121.337 118.700 0.032 0.000 2.440 188 N HA -0.053 4.929 4.740 0.404 0.000 0.265 188 N C 0.143 175.681 175.510 0.046 0.000 1.239 188 N CA 0.233 53.306 53.050 0.039 0.000 0.909 188 N CB 0.774 39.294 38.487 0.054 0.000 1.066 188 N HN 0.012 nan 8.380 nan 0.000 0.474 189 D N 1.336 121.758 120.400 0.036 0.000 2.178 189 D HA -0.101 4.781 4.640 0.404 0.000 0.202 189 D C 1.337 177.661 176.300 0.039 0.000 0.974 189 D CA 1.124 55.145 54.000 0.034 0.000 0.841 189 D CB -0.010 40.803 40.800 0.021 0.000 0.953 189 D HN 0.498 nan 8.370 nan 0.000 0.478 190 S N 0.497 116.223 115.700 0.043 0.000 2.355 190 S HA -0.102 4.611 4.470 0.404 0.000 0.222 190 S C 1.842 176.476 174.600 0.058 0.000 1.031 190 S CA 0.332 58.560 58.200 0.045 0.000 0.993 190 S CB -0.220 63.012 63.200 0.053 0.000 0.859 190 S HN 0.131 nan 8.310 nan 0.000 0.453 191 L N 1.969 123.238 121.223 0.077 0.000 2.056 191 L HA 0.038 4.620 4.340 0.404 0.000 0.207 191 L C 2.286 179.221 176.870 0.109 0.000 1.078 191 L CA 1.575 56.474 54.840 0.099 0.000 0.749 191 L CB -0.479 41.652 42.059 0.121 0.000 0.901 191 L HN 0.126 nan 8.230 nan 0.000 0.433 192 R N -0.569 119.993 120.500 0.104 0.000 2.091 192 R HA -0.219 4.363 4.340 0.404 0.000 0.238 192 R C 2.336 178.705 176.300 0.115 0.000 1.136 192 R CA 1.832 58.015 56.100 0.138 0.000 0.959 192 R CB -0.347 30.013 30.300 0.099 0.000 0.856 192 R HN 0.338 nan 8.270 nan 0.000 0.437 193 K N 0.827 121.261 120.400 0.057 0.000 2.026 193 K HA -0.176 4.387 4.320 0.404 0.000 0.208 193 K C 2.205 178.800 176.600 -0.008 0.000 1.048 193 K CA 1.313 57.609 56.287 0.015 0.000 0.929 193 K CB -0.043 32.459 32.500 0.004 0.000 0.713 193 K HN -0.007 nan 8.250 nan 0.000 0.439 194 R N -0.449 120.055 120.500 0.006 0.000 2.120 194 R HA -0.185 4.397 4.340 0.404 0.000 0.234 194 R C 2.239 178.505 176.300 -0.058 0.000 1.123 194 R CA 1.465 57.548 56.100 -0.028 0.000 0.975 194 R CB -0.351 29.942 30.300 -0.010 0.000 0.866 194 R HN 0.351 nan 8.270 nan 0.000 0.446 195 Y N 1.696 121.889 120.300 -0.179 0.000 2.274 195 Y HA -0.179 4.614 4.550 0.404 0.000 0.290 195 Y C 1.566 177.353 175.900 -0.188 0.000 1.145 195 Y CA 1.349 59.276 58.100 -0.288 0.000 1.203 195 Y CB -0.266 38.051 38.460 -0.239 0.000 0.984 195 Y HN 0.087 nan 8.280 nan 0.000 0.533 196 D N -0.293 119.926 120.400 -0.300 0.000 2.218 196 D HA -0.131 4.751 4.640 0.404 0.000 0.204 196 D C 2.185 178.328 176.300 -0.262 0.000 0.976 196 D CA 1.378 55.175 54.000 -0.339 0.000 0.853 196 D CB -0.385 40.313 40.800 -0.170 0.000 0.939 196 D HN 0.554 nan 8.370 nan 0.000 0.481 197 G N 0.778 109.461 108.800 -0.194 0.000 2.484 197 G HA2 -0.175 4.027 3.960 0.404 0.000 0.218 197 G HA3 -0.175 4.027 3.960 0.404 0.000 0.218 197 G C 1.602 176.445 174.900 -0.095 0.000 1.130 197 G CA 0.026 45.052 45.100 -0.123 0.000 0.784 197 G HN 0.203 nan 8.290 nan 0.000 0.543 198 L N 0.989 122.094 121.223 -0.197 0.000 2.042 198 L HA -0.006 4.576 4.340 0.404 0.000 0.210 198 L C 2.699 179.497 176.870 -0.120 0.000 1.076 198 L CA 1.874 56.617 54.840 -0.162 0.000 0.749 198 L CB -0.497 41.431 42.059 -0.218 0.000 0.893 198 L HN 0.195 nan 8.230 nan 0.000 0.432 199 K N -1.497 118.795 120.400 -0.181 0.000 2.074 199 K HA -0.288 4.275 4.320 0.404 0.000 0.209 199 K C 2.176 178.744 176.600 -0.053 0.000 1.048 199 K CA 2.129 58.342 56.287 -0.123 0.000 0.926 199 K CB -0.809 31.602 32.500 -0.148 0.000 0.713 199 K HN 0.405 nan 8.250 nan 0.000 0.444 200 Y N 2.564 122.793 120.300 -0.119 0.000 2.224 200 Y HA -0.222 4.570 4.550 0.404 0.000 0.289 200 Y C 1.680 177.542 175.900 -0.063 0.000 1.146 200 Y CA 1.549 59.598 58.100 -0.085 0.000 1.182 200 Y CB -0.037 38.371 38.460 -0.086 0.000 0.983 200 Y HN 0.081 nan 8.280 nan 0.000 0.524 201 D N -0.675 119.707 120.400 -0.030 0.000 2.149 201 D HA -0.150 4.732 4.640 0.404 0.000 0.201 201 D C 2.390 178.624 176.300 -0.110 0.000 0.972 201 D CA 1.383 55.340 54.000 -0.072 0.000 0.835 201 D CB -0.235 40.570 40.800 0.009 0.000 0.966 201 D HN 0.323 nan 8.370 nan 0.000 0.476 202 V N 1.325 121.188 119.914 -0.086 0.000 2.295 202 V HA -0.256 4.106 4.120 0.404 0.000 0.246 202 V C 2.322 178.361 176.094 -0.093 0.000 1.049 202 V CA 1.703 63.966 62.300 -0.061 0.000 1.024 202 V CB -0.313 31.484 31.823 -0.042 0.000 0.648 202 V HN 0.133 nan 8.190 nan 0.000 0.447 203 K N -0.094 120.213 120.400 -0.155 0.000 2.097 203 K HA -0.176 4.387 4.320 0.404 0.000 0.205 203 K C 2.245 178.718 176.600 -0.212 0.000 1.050 203 K CA 1.299 57.482 56.287 -0.174 0.000 0.938 203 K CB -0.187 32.196 32.500 -0.195 0.000 0.718 203 K HN 0.362 nan 8.250 nan 0.000 0.442 204 K N 0.942 121.145 120.400 -0.327 0.000 2.057 204 K HA -0.115 4.448 4.320 0.404 0.000 0.207 204 K C 1.800 178.335 176.600 -0.108 0.000 1.049 204 K CA 1.177 57.292 56.287 -0.285 0.000 0.931 204 K CB 0.144 32.398 32.500 -0.409 0.000 0.714 204 K HN -0.069 nan 8.250 nan 0.000 0.440 205 V N 1.556 121.430 119.914 -0.066 0.000 2.591 205 V HA -0.138 4.225 4.120 0.404 0.000 0.249 205 V C 1.847 177.961 176.094 0.033 0.000 1.053 205 V CA 1.605 63.913 62.300 0.013 0.000 1.068 205 V CB -0.320 31.530 31.823 0.044 0.000 0.689 205 V HN 0.354 nan 8.190 nan 0.000 0.462 206 E N 0.137 120.340 120.200 0.006 0.000 2.153 206 E HA -0.226 4.366 4.350 0.404 0.000 0.194 206 E C 2.175 178.809 176.600 0.057 0.000 0.988 206 E CA 1.273 57.691 56.400 0.031 0.000 0.811 206 E CB -0.065 29.635 29.700 -0.001 0.000 0.746 206 E HN 0.692 nan 8.360 nan 0.000 0.466 207 E N 0.228 120.436 120.200 0.014 0.000 2.152 207 E HA -0.121 4.471 4.350 0.404 0.000 0.192 207 E C 2.144 178.842 176.600 0.164 0.000 0.983 207 E CA 0.706 57.136 56.400 0.050 0.000 0.818 207 E CB 0.174 29.851 29.700 -0.038 0.000 0.758 207 E HN 0.059 nan 8.360 nan 0.000 0.467 208 V N 0.860 120.839 119.914 0.109 0.000 2.295 208 V HA -0.232 4.130 4.120 0.404 0.000 0.246 208 V C 2.319 178.495 176.094 0.138 0.000 1.049 208 V CA 1.297 63.669 62.300 0.120 0.000 1.024 208 V CB -0.367 31.514 31.823 0.096 0.000 0.648 208 V HN 0.137 nan 8.190 nan 0.000 0.447 209 V N -0.494 119.501 119.914 0.136 0.000 2.332 209 V HA -0.324 4.038 4.120 0.404 0.000 0.248 209 V C 2.245 178.430 176.094 0.153 0.000 1.055 209 V CA 2.615 64.995 62.300 0.134 0.000 1.038 209 V CB -0.851 31.046 31.823 0.123 0.000 0.651 209 V HN 0.715 nan 8.190 nan 0.000 0.450 210 Y N 1.546 121.873 120.300 0.044 0.000 2.128 210 Y HA -0.284 4.509 4.550 0.404 0.000 0.284 210 Y C 2.359 178.287 175.900 0.047 0.000 1.154 210 Y CA 2.209 60.331 58.100 0.037 0.000 1.149 210 Y CB -0.452 38.021 38.460 0.021 0.000 0.976 210 Y HN 0.307 nan 8.280 nan 0.000 0.505 211 D N 0.394 120.850 120.400 0.093 0.000 2.104 211 D HA -0.189 4.693 4.640 0.404 0.000 0.194 211 D C 2.214 178.502 176.300 -0.020 0.000 0.994 211 D CA 1.392 55.380 54.000 -0.020 0.000 0.830 211 D CB -0.343 40.529 40.800 0.120 0.000 0.959 211 D HN 0.298 nan 8.370 nan 0.000 0.452 212 L N 0.640 121.907 121.223 0.073 0.000 2.017 212 L HA -0.120 4.462 4.340 0.404 0.000 0.208 212 L C 2.528 179.513 176.870 0.192 0.000 1.073 212 L CA 1.265 56.226 54.840 0.201 0.000 0.745 212 L CB -1.575 40.551 42.059 0.113 0.000 0.894 212 L HN 0.021 nan 8.230 nan 0.000 0.432 213 S N -0.470 115.255 115.700 0.042 0.000 2.356 213 S HA -0.159 4.553 4.470 0.404 0.000 0.223 213 S C 2.065 176.580 174.600 -0.143 0.000 1.032 213 S CA 1.164 59.349 58.200 -0.026 0.000 1.005 213 S CB -0.163 63.026 63.200 -0.017 0.000 0.867 213 S HN 0.374 nan 8.310 nan 0.000 0.449 214 I N 0.455 120.857 120.570 -0.279 0.000 2.614 214 I HA 0.003 4.416 4.170 0.404 0.000 0.258 214 I C 2.288 178.262 176.117 -0.239 0.000 1.189 214 I CA 0.904 62.023 61.300 -0.302 0.000 1.462 214 I CB -0.047 37.657 38.000 -0.493 0.000 1.092 214 I HN 0.198 nan 8.210 nan 0.000 0.442 215 R N 0.111 120.473 120.500 -0.231 0.000 2.310 215 R HA 0.136 4.719 4.340 0.404 0.000 0.202 215 R C 0.945 176.929 176.300 -0.527 0.000 0.933 215 R CA 0.705 56.639 56.100 -0.276 0.000 1.054 215 R CB 0.274 30.485 30.300 -0.150 0.000 0.985 215 R HN 0.595 nan 8.270 nan 0.000 0.489 216 G N -0.176 108.345 108.800 -0.465 0.000 1.674 216 G HA2 -0.240 3.963 3.960 0.404 0.000 0.192 216 G HA3 -0.240 3.963 3.960 0.404 0.000 0.192 216 G C -0.138 174.532 174.900 -0.383 0.000 1.551 216 G CA -0.252 44.521 45.100 -0.545 0.000 1.320 216 G HN 0.156 nan 8.290 nan 0.000 0.432 217 F N 0.000 119.878 119.950 -0.119 0.000 2.286 217 F HA 0.000 4.769 4.527 0.404 0.000 0.279 217 F CA 0.000 57.949 58.000 -0.086 0.000 1.383 217 F CB 0.000 38.927 39.000 -0.122 0.000 1.145 217 F HN 0.000 nan 8.300 nan 0.000 0.574