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 3p05_1_E DATA FIRST_RESID 1 DATA SEQUENCE PIXXXXXXXX XHQAISPRTL CCWVKVVEEK AFSPEVIPMF SALSEGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPXXXXX XXXXXXREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMYSPTSI DATA SEQUENCE LDIRQGPKEP FRDYVDRFYK TLRAEQASQE VKNAATETLL VQNANPDCKT DATA SEQUENCE ILKALGPGAT LEEMMTACQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.250 177.300 -0.083 0.000 1.155 1 P CA 0.000 63.040 63.100 -0.100 0.000 0.800 1 P CB 0.000 31.629 31.700 -0.118 0.000 0.726 13 Q N 1.945 121.484 119.800 -0.435 0.000 2.227 13 Q HA 0.570 4.909 4.340 -0.002 0.000 0.245 13 Q C 0.087 175.695 176.000 -0.652 0.000 0.926 13 Q CA -0.335 55.232 55.803 -0.392 0.000 0.895 13 Q CB 1.898 30.510 28.738 -0.209 0.000 1.230 13 Q HN 0.658 nan 8.270 nan 0.000 0.450 14 A N 2.117 124.733 122.820 -0.339 0.000 2.332 14 A HA 0.332 4.652 4.320 -0.002 0.000 0.258 14 A C 0.148 177.648 177.584 -0.140 0.000 1.087 14 A CA -0.550 51.369 52.037 -0.196 0.000 0.802 14 A CB 0.162 19.137 19.000 -0.041 0.000 1.042 14 A HN 0.838 nan 8.150 nan 0.000 0.489 15 I N 1.738 122.255 120.570 -0.088 0.000 2.752 15 I HA 0.058 4.227 4.170 -0.002 0.000 0.289 15 I C 1.011 177.100 176.117 -0.048 0.000 1.197 15 I CA 0.302 61.559 61.300 -0.070 0.000 1.432 15 I CB 0.555 38.528 38.000 -0.045 0.000 1.359 15 I HN 0.773 nan 8.210 nan 0.000 0.571 16 S N 7.710 123.381 115.700 -0.049 0.000 2.584 16 S HA 0.379 4.848 4.470 -0.002 0.000 0.273 16 S C -1.696 172.900 174.600 -0.007 0.000 1.311 16 S CA -1.040 57.142 58.200 -0.031 0.000 1.034 16 S CB 1.480 64.659 63.200 -0.036 0.000 0.939 16 S HN 0.523 nan 8.310 nan 0.000 0.513 17 P HA -0.044 nan 4.420 nan 0.000 0.216 17 P C 2.080 179.393 177.300 0.021 0.000 1.150 17 P CA 2.086 65.195 63.100 0.015 0.000 0.837 17 P CB -0.168 31.538 31.700 0.010 0.000 0.786 18 R N -0.348 120.159 120.500 0.011 0.000 2.066 18 R HA -0.106 4.233 4.340 -0.002 0.000 0.232 18 R C 2.291 178.608 176.300 0.028 0.000 1.131 18 R CA 2.430 58.539 56.100 0.014 0.000 0.955 18 R CB -2.445 27.857 30.300 0.003 0.000 0.851 18 R HN 0.201 nan 8.270 nan 0.000 0.432 19 T N 1.464 116.029 114.554 0.019 0.000 2.607 19 T HA -0.137 4.212 4.350 -0.002 0.000 0.267 19 T C 2.040 176.796 174.700 0.092 0.000 1.049 19 T CA 1.529 63.646 62.100 0.030 0.000 1.162 19 T CB -0.369 68.490 68.868 -0.016 0.000 0.863 19 T HN 0.302 nan 8.240 nan 0.000 0.424 20 L N 0.343 121.618 121.223 0.087 0.000 2.046 20 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 20 L C 2.889 179.859 176.870 0.168 0.000 1.077 20 L CA 1.341 56.274 54.840 0.154 0.000 0.747 20 L CB -0.530 41.592 42.059 0.106 0.000 0.896 20 L HN 0.465 nan 8.230 nan 0.000 0.432 21 C N -1.401 117.956 119.300 0.095 0.000 2.429 21 C HA -0.201 4.258 4.460 -0.002 0.000 0.277 21 C C 3.120 178.143 174.990 0.056 0.000 1.262 21 C CA 0.550 59.604 59.018 0.061 0.000 1.733 21 C CB -1.198 26.563 27.740 0.035 0.000 2.010 21 C HN 0.772 nan 8.230 nan 0.000 0.483 22 C N 0.614 119.960 119.300 0.076 0.000 2.432 22 C HA -0.156 4.303 4.460 -0.002 0.000 0.277 22 C C 2.807 177.859 174.990 0.104 0.000 1.249 22 C CA 1.190 60.249 59.018 0.069 0.000 1.725 22 C CB -1.588 26.194 27.740 0.070 0.000 2.028 22 C HN 0.818 nan 8.230 nan 0.000 0.477 23 W N 0.954 122.248 121.300 -0.010 0.000 2.318 23 W HA -0.137 4.524 4.660 0.002 0.000 0.313 23 W C 2.043 178.559 176.519 -0.004 0.000 1.221 23 W CA 2.059 59.405 57.345 0.001 0.000 1.266 23 W CB -0.670 28.801 29.460 0.018 0.000 1.150 23 W HN 0.239 nan 8.180 nan 0.000 0.496 24 V N 1.675 121.482 119.914 -0.178 0.000 2.358 24 V HA -0.306 3.813 4.120 -0.002 0.000 0.246 24 V C 2.499 178.424 176.094 -0.283 0.000 1.047 24 V CA 2.474 64.591 62.300 -0.306 0.000 1.035 24 V CB -0.975 30.807 31.823 -0.068 0.000 0.658 24 V HN 0.032 nan 8.190 nan 0.000 0.452 25 K N 0.501 120.804 120.400 -0.161 0.000 2.032 25 K HA -0.149 4.170 4.320 -0.002 0.000 0.209 25 K C 1.890 178.381 176.600 -0.181 0.000 1.048 25 K CA 1.987 58.195 56.287 -0.132 0.000 0.927 25 K CB -0.907 31.552 32.500 -0.068 0.000 0.712 25 K HN 0.251 nan 8.250 nan 0.000 0.441 26 V N 0.087 119.879 119.914 -0.204 0.000 2.287 26 V HA -0.225 3.894 4.120 -0.002 0.000 0.248 26 V C 2.332 178.197 176.094 -0.383 0.000 1.053 26 V CA 1.826 63.990 62.300 -0.228 0.000 1.027 26 V CB -0.351 31.381 31.823 -0.150 0.000 0.646 26 V HN 0.178 nan 8.190 nan 0.000 0.447 27 V N -0.232 119.297 119.914 -0.640 0.000 2.427 27 V HA -0.239 3.880 4.120 -0.002 0.000 0.248 27 V C 2.440 178.236 176.094 -0.496 0.000 1.051 27 V CA 2.155 63.998 62.300 -0.760 0.000 1.048 27 V CB -0.440 30.752 31.823 -1.053 0.000 0.666 27 V HN 0.675 nan 8.190 nan 0.000 0.456 28 E N 0.465 120.470 120.200 -0.325 0.000 2.001 28 E HA -0.267 4.082 4.350 -0.002 0.000 0.195 28 E C 2.184 178.715 176.600 -0.114 0.000 1.002 28 E CA 1.873 58.182 56.400 -0.151 0.000 0.819 28 E CB -0.163 29.465 29.700 -0.120 0.000 0.769 28 E HN 0.698 nan 8.360 nan 0.000 0.454 29 E N 0.258 120.383 120.200 -0.126 0.000 2.086 29 E HA -0.215 4.135 4.350 -0.002 0.000 0.200 29 E C 2.046 178.586 176.600 -0.099 0.000 1.012 29 E CA 1.550 57.895 56.400 -0.091 0.000 0.812 29 E CB -0.048 29.601 29.700 -0.086 0.000 0.743 29 E HN 0.197 nan 8.360 nan 0.000 0.453 30 K N -0.147 120.154 120.400 -0.164 0.000 2.444 30 K HA 0.190 4.509 4.320 -0.002 0.000 0.193 30 K C 0.868 177.336 176.600 -0.219 0.000 1.024 30 K CA 0.278 56.470 56.287 -0.159 0.000 1.077 30 K CB 0.521 32.923 32.500 -0.165 0.000 0.833 30 K HN 0.145 nan 8.250 nan 0.000 0.517 31 A N 1.668 124.305 122.820 -0.307 0.000 5.318 31 A HA -0.293 4.026 4.320 -0.002 0.000 0.329 31 A C 0.304 177.299 177.584 -0.981 0.000 1.789 31 A CA 1.663 53.388 52.037 -0.521 0.000 0.711 31 A CB -1.328 17.670 19.000 -0.003 0.000 1.398 31 A HN 0.347 nan 8.150 nan 0.000 0.392 32 F N 0.845 120.560 119.950 -0.392 0.000 2.831 32 F HA 0.504 5.029 4.527 -0.003 0.000 0.355 32 F C 1.089 176.788 175.800 -0.167 0.000 1.341 32 F CA 0.453 58.217 58.000 -0.394 0.000 1.201 32 F CB 0.811 39.384 39.000 -0.711 0.000 1.058 32 F HN 0.501 nan 8.300 nan 0.000 0.514 33 S N 1.713 117.399 115.700 -0.024 0.000 2.563 33 S HA 0.035 4.504 4.470 -0.002 0.000 0.284 33 S C -1.140 173.476 174.600 0.027 0.000 1.331 33 S CA -0.866 57.344 58.200 0.016 0.000 1.047 33 S CB 0.895 64.088 63.200 -0.012 0.000 0.859 33 S HN 0.097 nan 8.310 nan 0.000 0.514 34 P HA -0.157 nan 4.420 nan 0.000 0.217 34 P C 1.356 178.684 177.300 0.046 0.000 1.148 34 P CA 1.059 64.186 63.100 0.045 0.000 0.828 34 P CB -0.064 31.659 31.700 0.039 0.000 0.783 35 E N 0.014 120.234 120.200 0.033 0.000 2.338 35 E HA -0.086 4.263 4.350 -0.002 0.000 0.197 35 E C 1.696 178.330 176.600 0.058 0.000 1.007 35 E CA 0.804 57.227 56.400 0.038 0.000 0.849 35 E CB -1.283 28.430 29.700 0.023 0.000 0.774 35 E HN 0.083 nan 8.360 nan 0.000 0.506 36 V N 1.756 121.699 119.914 0.048 0.000 2.469 36 V HA -0.257 3.862 4.120 -0.002 0.000 0.251 36 V C 2.477 178.696 176.094 0.207 0.000 1.064 36 V CA 1.600 63.952 62.300 0.087 0.000 1.066 36 V CB -0.483 31.339 31.823 -0.003 0.000 0.667 36 V HN 0.266 nan 8.190 nan 0.000 0.461 37 I N 0.405 121.072 120.570 0.161 0.000 2.163 37 I HA -0.116 4.053 4.170 -0.002 0.000 0.240 37 I C -0.022 176.215 176.117 0.199 0.000 1.081 37 I CA 1.522 62.935 61.300 0.188 0.000 1.353 37 I CB -1.581 36.488 38.000 0.114 0.000 1.054 37 I HN 0.364 nan 8.210 nan 0.000 0.407 38 P HA -0.148 nan 4.420 nan 0.000 0.221 38 P C 1.718 179.073 177.300 0.092 0.000 1.150 38 P CA 1.331 64.486 63.100 0.092 0.000 0.800 38 P CB -0.066 31.669 31.700 0.058 0.000 0.787 39 M N -0.635 119.041 119.600 0.128 0.000 2.108 39 M HA -0.143 4.336 4.480 -0.002 0.000 0.261 39 M C 1.986 178.394 176.300 0.180 0.000 1.066 39 M CA 1.782 57.170 55.300 0.147 0.000 1.107 39 M CB -1.329 31.380 32.600 0.181 0.000 1.356 39 M HN -0.193 nan 8.290 nan 0.000 0.406 40 F N -0.155 119.871 119.950 0.127 0.000 2.126 40 F HA -0.194 4.331 4.527 -0.003 0.000 0.299 40 F C 2.122 177.850 175.800 -0.119 0.000 1.096 40 F CA 2.045 60.020 58.000 -0.041 0.000 1.255 40 F CB -0.750 38.225 39.000 -0.041 0.000 0.997 40 F HN 0.154 nan 8.300 nan 0.000 0.479 41 S N 0.446 116.070 115.700 -0.126 0.000 2.356 41 S HA -0.128 4.341 4.470 -0.002 0.000 0.223 41 S C 2.309 176.765 174.600 -0.239 0.000 1.032 41 S CA 1.071 59.132 58.200 -0.231 0.000 1.005 41 S CB -0.858 62.318 63.200 -0.041 0.000 0.867 41 S HN 0.548 nan 8.310 nan 0.000 0.449 42 A N 1.094 123.835 122.820 -0.133 0.000 1.969 42 A HA 0.071 4.390 4.320 -0.002 0.000 0.218 42 A C 1.965 179.459 177.584 -0.151 0.000 1.169 42 A CA 0.977 52.949 52.037 -0.108 0.000 0.635 42 A CB -0.560 18.412 19.000 -0.046 0.000 0.810 42 A HN 0.471 nan 8.150 nan 0.000 0.445 43 L N 0.150 121.256 121.223 -0.196 0.000 2.478 43 L HA -0.024 4.315 4.340 -0.002 0.000 0.223 43 L C 1.829 178.501 176.870 -0.330 0.000 1.140 43 L CA 1.126 55.842 54.840 -0.207 0.000 0.842 43 L CB -0.032 41.944 42.059 -0.137 0.000 0.953 43 L HN 0.536 nan 8.230 nan 0.000 0.452 44 S N -2.356 113.062 115.700 -0.470 0.000 2.664 44 S HA 0.171 4.640 4.470 -0.002 0.000 0.245 44 S C 0.343 174.743 174.600 -0.332 0.000 1.019 44 S CA -0.646 57.249 58.200 -0.507 0.000 0.996 44 S CB -0.049 62.606 63.200 -0.908 0.000 0.878 44 S HN 0.050 nan 8.310 nan 0.000 0.493 45 E N 1.841 121.899 120.200 -0.237 0.000 2.480 45 E HA 0.300 4.649 4.350 -0.002 0.000 0.258 45 E C 1.278 177.798 176.600 -0.133 0.000 0.984 45 E CA 1.141 57.444 56.400 -0.162 0.000 0.930 45 E CB 0.465 30.094 29.700 -0.119 0.000 0.936 45 E HN 0.683 nan 8.360 nan 0.000 0.466 46 G N 2.480 111.215 108.800 -0.109 0.000 2.162 46 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.260 46 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.260 46 G C 0.524 175.381 174.900 -0.072 0.000 0.976 46 G CA 0.254 45.309 45.100 -0.076 0.000 0.655 46 G HN 0.790 nan 8.290 nan 0.000 0.533 47 A N 0.636 123.390 122.820 -0.110 0.000 2.477 47 A HA 0.640 4.959 4.320 -0.002 0.000 0.246 47 A C 1.125 178.690 177.584 -0.032 0.000 1.078 47 A CA 1.150 53.131 52.037 -0.094 0.000 0.770 47 A CB 0.145 19.045 19.000 -0.167 0.000 1.011 47 A HN 1.765 nan 8.150 nan 0.000 0.494 48 T N 0.581 115.148 114.554 0.023 0.000 2.828 48 T HA 0.390 4.739 4.350 -0.002 0.000 0.290 48 T C -1.991 172.755 174.700 0.077 0.000 1.019 48 T CA -1.317 60.818 62.100 0.059 0.000 1.031 48 T CB 0.629 69.557 68.868 0.101 0.000 1.001 48 T HN 0.320 nan 8.240 nan 0.000 0.531 49 P HA -0.113 nan 4.420 nan 0.000 0.219 49 P C 1.719 179.130 177.300 0.184 0.000 1.146 49 P CA 0.935 64.165 63.100 0.217 0.000 0.808 49 P CB 0.043 31.779 31.700 0.060 0.000 0.779 50 Q N 0.073 119.939 119.800 0.110 0.000 2.016 50 Q HA -0.193 4.146 4.340 -0.002 0.000 0.200 50 Q C 1.421 177.472 176.000 0.085 0.000 0.978 50 Q CA 1.710 57.571 55.803 0.096 0.000 0.833 50 Q CB -0.510 28.273 28.738 0.074 0.000 0.895 50 Q HN 0.158 nan 8.270 nan 0.000 0.427 51 D N 0.818 121.256 120.400 0.064 0.000 2.133 51 D HA -0.196 4.443 4.640 -0.002 0.000 0.195 51 D C 2.075 178.364 176.300 -0.018 0.000 0.997 51 D CA 1.154 55.161 54.000 0.012 0.000 0.840 51 D CB -0.287 40.496 40.800 -0.029 0.000 0.947 51 D HN 0.338 nan 8.370 nan 0.000 0.452 52 L N 0.730 121.952 121.223 -0.000 0.000 2.056 52 L HA -0.138 4.201 4.340 -0.002 0.000 0.207 52 L C 2.139 179.020 176.870 0.017 0.000 1.078 52 L CA 0.816 55.629 54.840 -0.045 0.000 0.749 52 L CB -0.396 41.584 42.059 -0.133 0.000 0.901 52 L HN -0.043 nan 8.230 nan 0.000 0.433 53 N N -0.541 118.232 118.700 0.121 0.000 2.166 53 N HA -0.137 4.602 4.740 -0.002 0.000 0.186 53 N C 1.852 177.423 175.510 0.101 0.000 1.019 53 N CA 1.780 54.913 53.050 0.139 0.000 0.856 53 N CB -0.535 38.054 38.487 0.169 0.000 0.993 53 N HN 0.271 nan 8.380 nan 0.000 0.426 54 T N 1.811 116.411 114.554 0.077 0.000 2.720 54 T HA -0.097 4.252 4.350 -0.002 0.000 0.268 54 T C 2.080 176.840 174.700 0.100 0.000 1.037 54 T CA 1.173 63.320 62.100 0.077 0.000 1.144 54 T CB -0.152 68.749 68.868 0.056 0.000 0.864 54 T HN 0.233 nan 8.240 nan 0.000 0.444 55 M N 0.458 120.081 119.600 0.039 0.000 2.086 55 M HA -0.017 4.462 4.480 -0.002 0.000 0.261 55 M C 2.227 178.693 176.300 0.278 0.000 1.067 55 M CA 1.622 56.934 55.300 0.021 0.000 1.116 55 M CB -0.647 31.705 32.600 -0.413 0.000 1.348 55 M HN 0.192 nan 8.290 nan 0.000 0.407 56 L N -0.222 121.106 121.223 0.174 0.000 2.056 56 L HA -0.175 4.164 4.340 -0.002 0.000 0.207 56 L C 1.900 178.896 176.870 0.210 0.000 1.078 56 L CA 0.787 55.757 54.840 0.215 0.000 0.749 56 L CB -0.905 41.226 42.059 0.120 0.000 0.901 56 L HN 0.339 nan 8.230 nan 0.000 0.433 57 N N -0.363 118.437 118.700 0.167 0.000 2.512 57 N HA -0.092 4.647 4.740 -0.002 0.000 0.183 57 N C 1.652 177.248 175.510 0.143 0.000 1.073 57 N CA 1.520 54.653 53.050 0.139 0.000 0.911 57 N CB -0.130 38.423 38.487 0.110 0.000 0.964 57 N HN 0.459 nan 8.380 nan 0.000 0.447 58 T N -3.262 111.405 114.554 0.189 0.000 3.069 58 T HA 0.207 4.556 4.350 -0.002 0.000 0.252 58 T C 0.746 175.530 174.700 0.140 0.000 1.053 58 T CA -0.269 61.929 62.100 0.162 0.000 0.964 58 T CB -0.006 68.971 68.868 0.182 0.000 1.005 58 T HN -0.264 nan 8.240 nan 0.000 0.532 59 V N 2.357 122.376 119.914 0.175 0.000 2.599 59 V HA 0.497 4.616 4.120 -0.002 0.000 0.300 59 V C 1.151 177.294 176.094 0.080 0.000 1.034 59 V CA -0.093 62.261 62.300 0.090 0.000 1.115 59 V CB 0.457 32.371 31.823 0.153 0.000 0.934 59 V HN 0.611 nan 8.190 nan 0.000 0.485 60 G N 2.920 111.744 108.800 0.039 0.000 2.371 60 G HA2 0.649 4.608 3.960 -0.002 0.000 0.326 60 G HA3 0.649 4.608 3.960 -0.002 0.000 0.326 60 G C 0.199 175.112 174.900 0.022 0.000 1.127 60 G CA 0.250 45.368 45.100 0.030 0.000 0.885 60 G HN 1.448 nan 8.290 nan 0.000 0.477 61 G N 1.065 109.861 108.800 -0.007 0.000 2.741 61 G HA2 -0.021 3.938 3.960 -0.002 0.000 0.222 61 G HA3 -0.021 3.938 3.960 -0.002 0.000 0.222 61 G C 0.306 175.215 174.900 0.016 0.000 1.364 61 G CA 0.035 45.073 45.100 -0.102 0.000 0.866 61 G HN 1.884 nan 8.290 nan 0.000 0.555 62 H N -0.892 118.259 119.070 0.136 0.000 2.713 62 H HA -0.150 4.409 4.556 0.005 0.000 0.311 62 H C 1.868 177.290 175.328 0.156 0.000 1.175 62 H CA 1.396 57.576 56.048 0.220 0.000 1.143 62 H CB -1.038 28.929 29.762 0.342 0.000 1.434 62 H HN 0.571 nan 8.280 nan 0.000 0.418 63 Q N -0.366 119.532 119.800 0.162 0.000 2.297 63 Q HA 0.126 4.465 4.340 -0.002 0.000 0.204 63 Q C 2.451 178.512 176.000 0.102 0.000 0.962 63 Q CA 1.042 56.915 55.803 0.118 0.000 0.879 63 Q CB 0.038 28.820 28.738 0.074 0.000 0.947 63 Q HN 0.661 nan 8.270 nan 0.000 0.462 64 A N 1.146 124.034 122.820 0.114 0.000 1.877 64 A HA -0.113 4.207 4.320 -0.002 0.000 0.216 64 A C 2.314 179.941 177.584 0.070 0.000 1.186 64 A CA 1.966 54.056 52.037 0.087 0.000 0.620 64 A CB -0.684 18.372 19.000 0.094 0.000 0.822 64 A HN 0.354 nan 8.150 nan 0.000 0.443 65 A N -0.955 121.923 122.820 0.095 0.000 1.902 65 A HA -0.102 4.217 4.320 -0.002 0.000 0.217 65 A C 2.140 179.688 177.584 -0.061 0.000 1.181 65 A CA 2.024 54.024 52.037 -0.063 0.000 0.623 65 A CB -0.481 18.332 19.000 -0.312 0.000 0.818 65 A HN 0.426 nan 8.150 nan 0.000 0.443 66 M N -0.962 118.664 119.600 0.044 0.000 2.159 66 M HA -0.132 4.347 4.480 -0.002 0.000 0.263 66 M C 2.160 178.481 176.300 0.035 0.000 1.063 66 M CA 1.648 56.982 55.300 0.056 0.000 1.110 66 M CB -1.386 31.281 32.600 0.112 0.000 1.374 66 M HN 0.523 nan 8.290 nan 0.000 0.411 67 Q N 0.396 120.218 119.800 0.037 0.000 2.050 67 Q HA -0.013 4.326 4.340 -0.002 0.000 0.202 67 Q C 2.065 178.070 176.000 0.007 0.000 0.980 67 Q CA 1.677 57.496 55.803 0.027 0.000 0.840 67 Q CB -0.243 28.513 28.738 0.031 0.000 0.898 67 Q HN 0.478 nan 8.270 nan 0.000 0.424 68 M N -0.697 118.897 119.600 -0.010 0.000 2.149 68 M HA -0.178 4.301 4.480 -0.002 0.000 0.261 68 M C 1.871 178.149 176.300 -0.037 0.000 1.064 68 M CA 1.034 56.318 55.300 -0.028 0.000 1.102 68 M CB -0.349 32.222 32.600 -0.048 0.000 1.369 68 M HN 0.318 nan 8.290 nan 0.000 0.408 69 L N 0.739 121.933 121.223 -0.050 0.000 2.046 69 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 69 L C 2.244 179.118 176.870 0.006 0.000 1.077 69 L CA 1.984 56.797 54.840 -0.045 0.000 0.747 69 L CB -0.798 41.224 42.059 -0.062 0.000 0.896 69 L HN 0.175 nan 8.230 nan 0.000 0.432 70 K N -0.482 119.932 120.400 0.024 0.000 2.063 70 K HA -0.204 4.115 4.320 -0.002 0.000 0.208 70 K C 1.953 178.570 176.600 0.028 0.000 1.048 70 K CA 1.853 58.169 56.287 0.048 0.000 0.928 70 K CB -0.134 32.395 32.500 0.048 0.000 0.713 70 K HN 0.508 nan 8.250 nan 0.000 0.442 71 E N -0.512 119.691 120.200 0.006 0.000 2.085 71 E HA -0.166 4.183 4.350 -0.002 0.000 0.194 71 E C 1.923 178.508 176.600 -0.026 0.000 0.994 71 E CA 1.726 58.120 56.400 -0.010 0.000 0.801 71 E CB -0.078 29.613 29.700 -0.015 0.000 0.743 71 E HN 0.365 nan 8.360 nan 0.000 0.453 72 T N 1.251 115.790 114.554 -0.025 0.000 2.821 72 T HA -0.093 4.256 4.350 -0.002 0.000 0.267 72 T C 1.979 176.647 174.700 -0.053 0.000 1.046 72 T CA 0.739 62.813 62.100 -0.043 0.000 1.139 72 T CB -0.125 68.725 68.868 -0.030 0.000 0.871 72 T HN 0.087 nan 8.240 nan 0.000 0.454 73 I N 1.600 122.183 120.570 0.020 0.000 2.179 73 I HA -0.196 3.974 4.170 -0.002 0.000 0.242 73 I C 2.424 178.508 176.117 -0.056 0.000 1.088 73 I CA 0.919 62.270 61.300 0.085 0.000 1.357 73 I CB -0.354 37.802 38.000 0.260 0.000 1.051 73 I HN 0.145 nan 8.210 nan 0.000 0.409 74 N N 0.976 119.656 118.700 -0.033 0.000 2.061 74 N HA -0.229 4.510 4.740 -0.002 0.000 0.193 74 N C 1.706 177.140 175.510 -0.127 0.000 1.030 74 N CA 1.592 54.604 53.050 -0.063 0.000 0.856 74 N CB -0.427 38.043 38.487 -0.028 0.000 1.023 74 N HN 0.476 nan 8.380 nan 0.000 0.424 75 E N 0.493 120.613 120.200 -0.133 0.000 2.153 75 E HA -0.129 4.220 4.350 -0.002 0.000 0.194 75 E C 1.513 177.957 176.600 -0.260 0.000 0.988 75 E CA 0.756 57.064 56.400 -0.153 0.000 0.811 75 E CB 0.022 29.652 29.700 -0.118 0.000 0.746 75 E HN 0.381 nan 8.360 nan 0.000 0.466 76 E N 0.429 120.361 120.200 -0.447 0.000 2.158 76 E HA -0.042 4.307 4.350 -0.002 0.000 0.191 76 E C 2.043 178.029 176.600 -1.024 0.000 0.982 76 E CA 0.759 56.666 56.400 -0.821 0.000 0.823 76 E CB -0.077 28.809 29.700 -1.358 0.000 0.766 76 E HN 0.235 nan 8.360 nan 0.000 0.468 77 A N 1.824 124.127 122.820 -0.861 0.000 1.873 77 A HA -0.058 4.261 4.320 -0.002 0.000 0.215 77 A C 2.453 179.974 177.584 -0.104 0.000 1.186 77 A CA 1.954 53.717 52.037 -0.457 0.000 0.616 77 A CB -0.630 18.274 19.000 -0.158 0.000 0.823 77 A HN 0.253 nan 8.150 nan 0.000 0.442 78 A N -0.045 122.705 122.820 -0.117 0.000 1.883 78 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 78 A C 1.978 179.552 177.584 -0.015 0.000 1.186 78 A CA 2.280 54.294 52.037 -0.038 0.000 0.624 78 A CB -0.611 18.358 19.000 -0.053 0.000 0.822 78 A HN 0.610 nan 8.150 nan 0.000 0.444 79 E N -0.671 119.490 120.200 -0.066 0.000 2.118 79 E HA -0.224 4.125 4.350 -0.002 0.000 0.195 79 E C 1.828 178.472 176.600 0.072 0.000 0.992 79 E CA 1.562 57.946 56.400 -0.027 0.000 0.804 79 E CB -0.428 29.228 29.700 -0.074 0.000 0.741 79 E HN 0.743 nan 8.360 nan 0.000 0.458 80 W N 1.332 122.595 121.300 -0.062 0.000 2.355 80 W HA -0.185 4.475 4.660 -0.000 0.000 0.309 80 W C 1.010 177.605 176.519 0.127 0.000 1.206 80 W CA 1.870 59.274 57.345 0.099 0.000 1.284 80 W CB -0.416 29.148 29.460 0.174 0.000 1.145 80 W HN 0.106 nan 8.180 nan 0.000 0.502 81 D N 0.145 120.686 120.400 0.236 0.000 2.092 81 D HA -0.210 4.429 4.640 -0.002 0.000 0.193 81 D C 2.255 178.541 176.300 -0.022 0.000 0.994 81 D CA 1.803 55.871 54.000 0.113 0.000 0.828 81 D CB -0.625 40.253 40.800 0.130 0.000 0.963 81 D HN 0.216 nan 8.370 nan 0.000 0.450 82 R N -0.041 120.445 120.500 -0.024 0.000 2.117 82 R HA -0.103 4.236 4.340 -0.002 0.000 0.243 82 R C 2.154 178.377 176.300 -0.128 0.000 1.143 82 R CA 0.838 56.901 56.100 -0.062 0.000 0.968 82 R CB -0.236 30.035 30.300 -0.048 0.000 0.863 82 R HN 0.298 nan 8.270 nan 0.000 0.444 83 L N -1.222 119.893 121.223 -0.180 0.000 2.585 83 L HA 0.117 4.456 4.340 -0.002 0.000 0.226 83 L C -0.158 176.300 176.870 -0.687 0.000 1.113 83 L CA 0.208 54.835 54.840 -0.356 0.000 0.876 83 L CB 0.150 42.017 42.059 -0.320 0.000 1.072 83 L HN 0.157 nan 8.230 nan 0.000 0.468 84 H N -0.274 118.515 119.070 -0.469 0.000 2.596 84 H HA 0.271 4.826 4.556 -0.001 0.000 0.240 84 H C -2.382 172.797 175.328 -0.248 0.000 1.406 84 H CA -1.481 54.303 56.048 -0.440 0.000 1.504 84 H CB 0.379 29.685 29.762 -0.759 0.000 1.688 84 H HN -0.040 nan 8.280 nan 0.000 0.546 98 E N 1.970 122.316 120.200 0.243 0.000 2.301 98 E HA 0.301 4.650 4.350 -0.002 0.000 0.275 98 E C -2.071 174.585 176.600 0.092 0.000 1.030 98 E CA -1.940 54.555 56.400 0.158 0.000 0.852 98 E CB 1.341 31.098 29.700 0.095 0.000 1.060 98 E HN 0.325 nan 8.360 nan 0.000 0.401 99 P HA 0.154 nan 4.420 nan 0.000 0.287 99 P C -0.397 176.816 177.300 -0.143 0.000 1.281 99 P CA -0.140 62.597 63.100 -0.605 0.000 0.781 99 P CB 0.789 31.564 31.700 -1.542 0.000 0.903 100 R N 1.964 122.444 120.500 -0.034 0.000 2.574 100 R HA 0.430 4.769 4.340 -0.002 0.000 0.266 100 R C 1.903 178.200 176.300 -0.004 0.000 1.157 100 R CA 0.326 56.496 56.100 0.116 0.000 1.187 100 R CB -1.543 28.817 30.300 0.100 0.000 1.179 100 R HN 0.590 nan 8.270 nan 0.000 0.600 101 G N -0.041 108.852 108.800 0.155 0.000 2.476 101 G HA2 -0.300 3.660 3.960 -0.002 0.000 0.218 101 G HA3 -0.300 3.660 3.960 -0.002 0.000 0.218 101 G C 1.844 176.738 174.900 -0.010 0.000 1.164 101 G CA 1.925 47.076 45.100 0.085 0.000 0.768 101 G HN 1.126 nan 8.290 nan 0.000 0.560 102 S N 0.541 116.236 115.700 -0.009 0.000 2.447 102 S HA -0.067 4.402 4.470 -0.002 0.000 0.233 102 S C 1.664 176.205 174.600 -0.099 0.000 1.006 102 S CA 1.486 59.662 58.200 -0.041 0.000 0.957 102 S CB -0.140 63.057 63.200 -0.005 0.000 0.773 102 S HN 0.367 nan 8.310 nan 0.000 0.507 103 D N 1.758 122.083 120.400 -0.125 0.000 2.183 103 D HA 0.074 4.713 4.640 -0.002 0.000 0.203 103 D C 1.837 177.966 176.300 -0.285 0.000 0.969 103 D CA 0.928 54.849 54.000 -0.133 0.000 0.842 103 D CB -0.186 40.500 40.800 -0.189 0.000 0.957 103 D HN 0.459 nan 8.370 nan 0.000 0.484 104 I N 1.083 121.374 120.570 -0.464 0.000 2.439 104 I HA -0.142 4.028 4.170 -0.002 0.000 0.251 104 I C 2.129 177.771 176.117 -0.791 0.000 1.139 104 I CA 0.556 61.463 61.300 -0.655 0.000 1.438 104 I CB -0.011 37.415 38.000 -0.955 0.000 1.085 104 I HN -0.123 nan 8.210 nan 0.000 0.427 105 A N 0.348 122.735 122.820 -0.722 0.000 2.278 105 A HA 0.339 4.658 4.320 -0.002 0.000 0.212 105 A C 1.822 178.988 177.584 -0.697 0.000 1.213 105 A CA 0.598 51.897 52.037 -1.231 0.000 0.840 105 A CB -0.733 17.992 19.000 -0.459 0.000 0.866 105 A HN 0.526 nan 8.150 nan 0.000 0.489 106 G N -0.513 108.055 108.800 -0.387 0.000 2.187 106 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.261 106 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.261 106 G C 1.069 175.939 174.900 -0.050 0.000 1.000 106 G CA 1.721 46.744 45.100 -0.129 0.000 0.718 106 G HN 1.217 nan 8.290 nan 0.000 0.519 107 T N -3.394 111.122 114.554 -0.063 0.000 2.937 107 T HA 0.110 4.459 4.350 -0.002 0.000 0.260 107 T C 2.068 176.773 174.700 0.008 0.000 1.051 107 T CA 2.120 64.214 62.100 -0.010 0.000 1.141 107 T CB -0.184 68.682 68.868 -0.004 0.000 0.879 107 T HN 1.108 nan 8.240 nan 0.000 0.459 108 T N 0.290 114.850 114.554 0.011 0.000 3.215 108 T HA 0.471 4.820 4.350 -0.002 0.000 0.271 108 T C 0.368 175.108 174.700 0.066 0.000 1.012 108 T CA -0.164 61.956 62.100 0.035 0.000 0.899 108 T CB -0.283 68.608 68.868 0.038 0.000 1.089 108 T HN 0.562 nan 8.240 nan 0.000 0.552 109 S N 0.685 116.428 115.700 0.072 0.000 2.632 109 S HA 0.752 5.221 4.470 -0.002 0.000 0.289 109 S C -0.190 174.437 174.600 0.045 0.000 1.115 109 S CA -0.634 57.634 58.200 0.113 0.000 0.889 109 S CB 1.656 65.032 63.200 0.294 0.000 1.116 109 S HN 0.496 nan 8.310 nan 0.000 0.486 110 T N -0.334 114.216 114.554 -0.008 0.000 2.928 110 T HA 0.470 4.819 4.350 -0.002 0.000 0.284 110 T C 1.078 175.737 174.700 -0.067 0.000 1.008 110 T CA -0.769 61.305 62.100 -0.045 0.000 1.057 110 T CB 0.989 69.810 68.868 -0.079 0.000 1.018 110 T HN 0.639 nan 8.240 nan 0.000 0.493 111 L N 0.913 122.096 121.223 -0.066 0.000 2.089 111 L HA -0.096 4.243 4.340 -0.002 0.000 0.213 111 L C 2.570 179.343 176.870 -0.161 0.000 1.079 111 L CA 1.991 56.770 54.840 -0.101 0.000 0.758 111 L CB -1.113 40.877 42.059 -0.114 0.000 0.891 111 L HN 0.885 nan 8.230 nan 0.000 0.433 112 Q N -0.578 119.122 119.800 -0.167 0.000 2.137 112 Q HA -0.133 4.206 4.340 -0.002 0.000 0.198 112 Q C 2.130 177.969 176.000 -0.268 0.000 0.960 112 Q CA 1.488 57.174 55.803 -0.195 0.000 0.847 112 Q CB 0.013 28.657 28.738 -0.156 0.000 0.915 112 Q HN 0.616 nan 8.270 nan 0.000 0.448 113 E N -0.232 119.760 120.200 -0.346 0.000 2.085 113 E HA -0.259 4.090 4.350 -0.002 0.000 0.194 113 E C 2.029 178.216 176.600 -0.689 0.000 0.994 113 E CA 1.368 57.354 56.400 -0.689 0.000 0.801 113 E CB -0.005 29.199 29.700 -0.827 0.000 0.743 113 E HN 0.433 nan 8.360 nan 0.000 0.453 114 Q N 0.221 119.884 119.800 -0.227 0.000 2.084 114 Q HA -0.138 4.201 4.340 -0.002 0.000 0.202 114 Q C 2.269 178.284 176.000 0.025 0.000 0.978 114 Q CA 1.097 56.957 55.803 0.094 0.000 0.844 114 Q CB -0.065 28.728 28.738 0.092 0.000 0.898 114 Q HN 0.356 nan 8.270 nan 0.000 0.426 115 I N 0.324 120.839 120.570 -0.093 0.000 2.226 115 I HA -0.205 3.964 4.170 -0.002 0.000 0.245 115 I C 2.308 178.384 176.117 -0.068 0.000 1.100 115 I CA 1.026 62.278 61.300 -0.081 0.000 1.374 115 I CB -0.799 37.111 38.000 -0.149 0.000 1.057 115 I HN 0.304 nan 8.210 nan 0.000 0.413 116 G N 0.984 109.679 108.800 -0.175 0.000 2.545 116 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.217 116 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.217 116 G C 1.323 176.200 174.900 -0.038 0.000 1.218 116 G CA 0.548 45.536 45.100 -0.186 0.000 0.787 116 G HN 0.308 nan 8.290 nan 0.000 0.571 117 W N 0.490 121.782 121.300 -0.012 0.000 2.342 117 W HA 0.046 4.705 4.660 -0.003 0.000 0.297 117 W C 2.763 179.287 176.519 0.008 0.000 1.213 117 W CA 0.935 58.264 57.345 -0.027 0.000 1.251 117 W CB -0.743 28.674 29.460 -0.073 0.000 1.136 117 W HN 0.251 nan 8.180 nan 0.000 0.526 118 M N -0.473 119.261 119.600 0.222 0.000 2.349 118 M HA -0.084 4.395 4.480 -0.002 0.000 0.266 118 M C 1.740 178.105 176.300 0.109 0.000 1.076 118 M CA 1.975 57.355 55.300 0.133 0.000 1.126 118 M CB -0.382 32.270 32.600 0.086 0.000 1.392 118 M HN -0.106 nan 8.290 nan 0.000 0.440 119 T N -4.080 110.537 114.554 0.106 0.000 3.054 119 T HA 0.097 4.446 4.350 -0.002 0.000 0.255 119 T C 0.652 175.406 174.700 0.090 0.000 1.035 119 T CA -0.388 61.756 62.100 0.073 0.000 0.941 119 T CB -0.306 68.582 68.868 0.034 0.000 1.026 119 T HN 0.294 nan 8.240 nan 0.000 0.533 120 H N 2.430 121.526 119.070 0.043 0.000 2.964 120 H HA 0.171 4.726 4.556 -0.002 0.000 0.368 120 H C -0.538 174.817 175.328 0.045 0.000 1.212 120 H CA 0.758 56.835 56.048 0.048 0.000 1.421 120 H CB 0.465 30.283 29.762 0.092 0.000 1.385 120 H HN 0.208 nan 8.280 nan 0.000 0.614 121 N N 3.733 122.218 118.700 -0.359 0.000 2.540 121 N HA 0.219 4.958 4.740 -0.002 0.000 0.275 121 N C -2.681 172.771 175.510 -0.097 0.000 1.053 121 N CA -1.314 51.657 53.050 -0.131 0.000 0.876 121 N CB 1.400 39.810 38.487 -0.127 0.000 1.284 121 N HN 0.452 nan 8.380 nan 0.000 0.518 122 P HA 0.390 nan 4.420 nan 0.000 0.274 122 P C -2.847 174.620 177.300 0.278 0.000 1.231 122 P CA -1.039 62.157 63.100 0.159 0.000 0.790 122 P CB 0.405 32.183 31.700 0.130 0.000 0.951 123 P HA 0.261 nan 4.420 nan 0.000 0.278 123 P C -0.343 177.036 177.300 0.132 0.000 1.238 123 P CA -0.070 63.135 63.100 0.176 0.000 0.794 123 P CB 0.832 32.594 31.700 0.104 0.000 0.955 124 I N 4.093 124.736 120.570 0.122 0.000 2.307 124 I HA 0.209 4.378 4.170 -0.002 0.000 0.287 124 I C -2.015 174.100 176.117 -0.003 0.000 1.054 124 I CA -2.482 58.836 61.300 0.031 0.000 1.218 124 I CB 1.388 39.362 38.000 -0.043 0.000 1.398 124 I HN 0.067 nan 8.210 nan 0.000 0.475 125 P HA 0.056 nan 4.420 nan 0.000 0.231 125 P C 1.204 178.417 177.300 -0.146 0.000 1.811 125 P CA -0.229 62.839 63.100 -0.053 0.000 1.051 125 P CB 0.238 31.913 31.700 -0.040 0.000 1.951 126 V N 0.619 120.434 119.914 -0.164 0.000 2.392 126 V HA -0.150 3.969 4.120 -0.002 0.000 0.249 126 V C 2.299 178.260 176.094 -0.221 0.000 1.059 126 V CA 2.175 64.300 62.300 -0.292 0.000 1.051 126 V CB -2.129 29.544 31.823 -0.248 0.000 0.658 126 V HN 0.319 nan 8.190 nan 0.000 0.455 127 G N 0.376 109.115 108.800 -0.103 0.000 2.514 127 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.217 127 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.217 127 G C 1.468 176.297 174.900 -0.118 0.000 1.198 127 G CA 1.047 46.105 45.100 -0.070 0.000 0.780 127 G HN 0.531 nan 8.290 nan 0.000 0.565 128 E N 0.499 120.622 120.200 -0.127 0.000 2.118 128 E HA -0.095 4.254 4.350 -0.002 0.000 0.195 128 E C 2.600 179.080 176.600 -0.199 0.000 0.992 128 E CA 0.651 56.974 56.400 -0.129 0.000 0.804 128 E CB -0.262 29.384 29.700 -0.089 0.000 0.741 128 E HN 0.577 nan 8.360 nan 0.000 0.458 129 I N 0.153 120.532 120.570 -0.317 0.000 2.163 129 I HA -0.278 3.891 4.170 -0.002 0.000 0.240 129 I C 2.451 178.046 176.117 -0.870 0.000 1.081 129 I CA 0.955 61.924 61.300 -0.551 0.000 1.353 129 I CB -0.428 37.139 38.000 -0.721 0.000 1.054 129 I HN 0.019 nan 8.210 nan 0.000 0.407 130 Y N 2.106 121.839 120.300 -0.945 0.000 2.102 130 Y HA -0.343 4.206 4.550 -0.002 0.000 0.280 130 Y C 2.544 178.241 175.900 -0.338 0.000 1.178 130 Y CA 1.592 59.242 58.100 -0.750 0.000 1.146 130 Y CB -0.634 37.572 38.460 -0.424 0.000 0.968 130 Y HN 0.060 nan 8.280 nan 0.000 0.504 131 K N -0.291 119.998 120.400 -0.185 0.000 2.044 131 K HA -0.246 4.073 4.320 -0.002 0.000 0.210 131 K C 2.291 178.893 176.600 0.003 0.000 1.049 131 K CA 2.055 58.302 56.287 -0.068 0.000 0.927 131 K CB -0.142 32.325 32.500 -0.055 0.000 0.713 131 K HN 0.296 nan 8.250 nan 0.000 0.443 132 R N -0.790 119.689 120.500 -0.036 0.000 2.096 132 R HA -0.143 4.196 4.340 -0.002 0.000 0.235 132 R C 2.113 178.551 176.300 0.230 0.000 1.127 132 R CA 1.548 57.696 56.100 0.081 0.000 0.968 132 R CB -0.223 30.133 30.300 0.094 0.000 0.861 132 R HN 0.321 nan 8.270 nan 0.000 0.440 133 W N 0.874 122.194 121.300 0.034 0.000 2.358 133 W HA -0.056 4.602 4.660 -0.003 0.000 0.303 133 W C 1.968 178.466 176.519 -0.034 0.000 1.208 133 W CA 0.295 57.660 57.345 0.033 0.000 1.274 133 W CB -0.958 28.566 29.460 0.107 0.000 1.138 133 W HN 0.039 nan 8.180 nan 0.000 0.515 134 I N -0.116 120.514 120.570 0.100 0.000 2.226 134 I HA -0.299 3.870 4.170 -0.002 0.000 0.245 134 I C 2.305 178.328 176.117 -0.156 0.000 1.100 134 I CA 1.317 62.541 61.300 -0.126 0.000 1.374 134 I CB -0.629 37.155 38.000 -0.359 0.000 1.057 134 I HN -0.191 nan 8.210 nan 0.000 0.413 135 I N 0.088 120.619 120.570 -0.067 0.000 2.264 135 I HA -0.295 3.874 4.170 -0.002 0.000 0.248 135 I C 2.471 178.587 176.117 -0.003 0.000 1.111 135 I CA 1.048 62.331 61.300 -0.028 0.000 1.382 135 I CB -0.281 37.761 38.000 0.069 0.000 1.060 135 I HN 0.269 nan 8.210 nan 0.000 0.418 136 L N 1.131 122.380 121.223 0.043 0.000 2.046 136 L HA -0.090 4.249 4.340 -0.002 0.000 0.208 136 L C 2.296 179.161 176.870 -0.008 0.000 1.077 136 L CA 2.254 57.116 54.840 0.037 0.000 0.747 136 L CB -1.204 40.901 42.059 0.078 0.000 0.896 136 L HN 0.168 nan 8.230 nan 0.000 0.432 137 G N -0.693 108.091 108.800 -0.026 0.000 2.403 137 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.216 137 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.216 137 G C 1.599 176.426 174.900 -0.122 0.000 1.154 137 G CA 0.849 45.908 45.100 -0.068 0.000 0.784 137 G HN 0.426 nan 8.290 nan 0.000 0.538 138 L N 0.586 121.727 121.223 -0.136 0.000 2.046 138 L HA -0.106 4.233 4.340 -0.002 0.000 0.208 138 L C 2.753 179.564 176.870 -0.098 0.000 1.077 138 L CA 0.912 55.666 54.840 -0.144 0.000 0.747 138 L CB -0.447 41.539 42.059 -0.121 0.000 0.896 138 L HN 0.150 nan 8.230 nan 0.000 0.432 139 N N 0.479 119.147 118.700 -0.053 0.000 2.104 139 N HA -0.188 4.551 4.740 -0.002 0.000 0.190 139 N C 1.797 177.282 175.510 -0.041 0.000 1.024 139 N CA 1.353 54.388 53.050 -0.027 0.000 0.853 139 N CB -0.155 38.330 38.487 -0.005 0.000 1.008 139 N HN 0.356 nan 8.380 nan 0.000 0.424 140 K N 0.737 121.104 120.400 -0.055 0.000 2.057 140 K HA -0.006 4.313 4.320 -0.002 0.000 0.207 140 K C 2.129 178.686 176.600 -0.072 0.000 1.049 140 K CA 0.854 57.109 56.287 -0.053 0.000 0.931 140 K CB -0.097 32.371 32.500 -0.053 0.000 0.714 140 K HN 0.171 nan 8.250 nan 0.000 0.440 141 I N 0.345 120.825 120.570 -0.150 0.000 2.252 141 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 141 I C 2.112 178.138 176.117 -0.152 0.000 1.102 141 I CA 0.892 62.047 61.300 -0.242 0.000 1.385 141 I CB -0.262 37.369 38.000 -0.614 0.000 1.064 141 I HN -0.060 nan 8.210 nan 0.000 0.414 142 V N 0.844 120.694 119.914 -0.107 0.000 2.343 142 V HA -0.285 3.834 4.120 -0.002 0.000 0.247 142 V C 2.638 178.762 176.094 0.050 0.000 1.051 142 V CA 1.853 64.158 62.300 0.009 0.000 1.036 142 V CB -0.751 31.088 31.823 0.026 0.000 0.654 142 V HN 0.399 nan 8.190 nan 0.000 0.451 143 R N -0.848 119.664 120.500 0.020 0.000 2.115 143 R HA -0.066 4.274 4.340 -0.002 0.000 0.230 143 R C 2.266 178.591 176.300 0.042 0.000 1.111 143 R CA 1.377 57.491 56.100 0.024 0.000 0.976 143 R CB -0.113 30.189 30.300 0.004 0.000 0.870 143 R HN 0.434 nan 8.270 nan 0.000 0.445 144 M N -1.274 118.361 119.600 0.059 0.000 2.236 144 M HA -0.118 4.361 4.480 -0.002 0.000 0.266 144 M C 1.404 177.775 176.300 0.117 0.000 1.070 144 M CA 1.240 56.582 55.300 0.071 0.000 1.137 144 M CB -0.072 32.570 32.600 0.070 0.000 1.378 144 M HN 0.124 nan 8.290 nan 0.000 0.426 145 Y N -0.084 120.207 120.300 -0.014 0.000 2.509 145 Y HA -0.006 4.541 4.550 -0.005 0.000 0.293 145 Y C 1.570 177.486 175.900 0.026 0.000 1.133 145 Y CA 0.656 58.770 58.100 0.024 0.000 1.283 145 Y CB 0.260 38.761 38.460 0.069 0.000 1.001 145 Y HN 0.047 nan 8.280 nan 0.000 0.555 146 S N 0.993 116.782 115.700 0.149 0.000 2.150 146 S HA 0.286 4.755 4.470 -0.002 0.000 0.171 146 S C -2.108 172.512 174.600 0.034 0.000 1.620 146 S CA -1.347 56.898 58.200 0.076 0.000 1.190 146 S CB 0.439 63.681 63.200 0.070 0.000 1.102 146 S HN 0.018 nan 8.310 nan 0.000 0.464 147 P HA 0.138 nan 4.420 nan 0.000 0.234 147 P C 0.246 177.539 177.300 -0.012 0.000 1.175 147 P CA 0.276 63.376 63.100 -0.000 0.000 0.801 147 P CB -0.390 31.305 31.700 -0.008 0.000 0.891 148 T N 1.015 115.562 114.554 -0.013 0.000 2.891 148 T HA 0.043 4.392 4.350 -0.002 0.000 0.296 148 T C 0.590 175.268 174.700 -0.036 0.000 1.025 148 T CA 0.489 62.578 62.100 -0.019 0.000 1.149 148 T CB -0.086 68.774 68.868 -0.015 0.000 1.007 148 T HN -0.006 nan 8.240 nan 0.000 0.528 149 S N 1.283 116.961 115.700 -0.036 0.000 2.580 149 S HA 0.175 4.644 4.470 -0.002 0.000 0.274 149 S C 1.546 176.097 174.600 -0.083 0.000 1.329 149 S CA -0.893 57.275 58.200 -0.053 0.000 1.036 149 S CB 0.191 63.369 63.200 -0.037 0.000 0.919 149 S HN 0.614 nan 8.310 nan 0.000 0.515 150 I N 4.838 125.326 120.570 -0.136 0.000 2.248 150 I HA -0.185 3.985 4.170 -0.002 0.000 0.248 150 I C 1.766 177.809 176.117 -0.124 0.000 1.107 150 I CA 1.661 62.820 61.300 -0.235 0.000 1.373 150 I CB -0.328 37.469 38.000 -0.338 0.000 1.055 150 I HN 0.775 nan 8.210 nan 0.000 0.418 151 L N -0.119 121.070 121.223 -0.057 0.000 2.191 151 L HA -0.183 4.156 4.340 -0.002 0.000 0.212 151 L C 1.393 178.277 176.870 0.024 0.000 1.103 151 L CA 1.130 55.971 54.840 0.001 0.000 0.769 151 L CB -0.831 41.228 42.059 -0.000 0.000 0.908 151 L HN 0.259 nan 8.230 nan 0.000 0.438 152 D N -0.112 120.294 120.400 0.009 0.000 2.340 152 D HA 0.102 4.742 4.640 -0.002 0.000 0.220 152 D C 0.677 177.008 176.300 0.052 0.000 1.039 152 D CA 0.359 54.374 54.000 0.025 0.000 0.866 152 D CB 0.460 41.266 40.800 0.010 0.000 0.913 152 D HN 0.148 nan 8.370 nan 0.000 0.523 153 I N 2.285 122.898 120.570 0.071 0.000 2.308 153 I HA 0.197 4.366 4.170 -0.002 0.000 0.293 153 I C 0.388 176.680 176.117 0.292 0.000 1.078 153 I CA -0.040 61.350 61.300 0.150 0.000 1.292 153 I CB -0.014 38.041 38.000 0.091 0.000 1.423 153 I HN -0.326 nan 8.210 nan 0.000 0.493 154 R N 4.232 124.866 120.500 0.223 0.000 2.686 154 R HA 0.370 4.710 4.340 -0.002 0.000 0.283 154 R C -0.360 175.900 176.300 -0.067 0.000 0.978 154 R CA -0.916 55.249 56.100 0.110 0.000 0.897 154 R CB 2.302 32.621 30.300 0.031 0.000 1.192 154 R HN 0.497 nan 8.270 nan 0.000 0.457 155 Q N 1.314 120.779 119.800 -0.558 0.000 2.289 155 Q HA 0.120 4.459 4.340 -0.002 0.000 0.273 155 Q C 0.125 176.007 176.000 -0.198 0.000 1.029 155 Q CA -0.027 55.421 55.803 -0.592 0.000 0.896 155 Q CB 0.836 29.034 28.738 -0.900 0.000 1.182 155 Q HN 0.831 nan 8.270 nan 0.000 0.385 156 G N 4.443 113.201 108.800 -0.070 0.000 2.630 156 G HA2 0.035 3.994 3.960 -0.002 0.000 0.236 156 G HA3 0.035 3.994 3.960 -0.002 0.000 0.236 156 G C -1.572 173.306 174.900 -0.037 0.000 1.248 156 G CA -0.866 44.217 45.100 -0.029 0.000 0.844 156 G HN 0.692 nan 8.290 nan 0.000 0.588 157 P HA -0.015 nan 4.420 nan 0.000 0.221 157 P C 1.012 178.309 177.300 -0.006 0.000 1.150 157 P CA 1.112 64.201 63.100 -0.019 0.000 0.800 157 P CB 0.404 32.097 31.700 -0.012 0.000 0.787 158 K N -0.402 120.001 120.400 0.004 0.000 2.374 158 K HA 0.144 4.463 4.320 -0.002 0.000 0.202 158 K C 0.551 177.168 176.600 0.028 0.000 1.040 158 K CA -0.144 56.152 56.287 0.014 0.000 1.085 158 K CB 0.539 33.047 32.500 0.013 0.000 0.873 158 K HN 0.260 nan 8.250 nan 0.000 0.539 159 E N 2.987 123.206 120.200 0.032 0.000 2.324 159 E HA 0.066 4.416 4.350 -0.002 0.000 0.271 159 E C -2.377 174.276 176.600 0.089 0.000 1.028 159 E CA -1.993 54.440 56.400 0.056 0.000 0.890 159 E CB 0.675 30.410 29.700 0.059 0.000 1.004 159 E HN -0.113 nan 8.360 nan 0.000 0.431 160 P HA -0.095 nan 4.420 nan 0.000 0.266 160 P C -0.077 177.346 177.300 0.205 0.000 1.195 160 P CA 0.121 63.302 63.100 0.134 0.000 0.768 160 P CB 0.334 32.094 31.700 0.100 0.000 0.838 161 F N 3.309 123.312 119.950 0.087 0.000 2.171 161 F HA -0.143 4.384 4.527 -0.001 0.000 0.300 161 F C 2.305 178.201 175.800 0.160 0.000 1.090 161 F CA 1.461 59.548 58.000 0.145 0.000 1.293 161 F CB -0.209 38.851 39.000 0.100 0.000 1.013 161 F HN 0.247 nan 8.300 nan 0.000 0.486 162 R N 0.314 120.869 120.500 0.091 0.000 2.081 162 R HA -0.154 4.185 4.340 -0.002 0.000 0.235 162 R C 1.756 178.035 176.300 -0.035 0.000 1.131 162 R CA 1.970 58.059 56.100 -0.017 0.000 0.960 162 R CB -0.570 29.760 30.300 0.049 0.000 0.856 162 R HN 0.219 nan 8.270 nan 0.000 0.436 163 D N -0.286 120.132 120.400 0.031 0.000 2.117 163 D HA -0.202 4.437 4.640 -0.002 0.000 0.197 163 D C 1.616 177.941 176.300 0.043 0.000 0.987 163 D CA 1.176 55.200 54.000 0.041 0.000 0.829 163 D CB -0.510 40.329 40.800 0.066 0.000 0.961 163 D HN 0.336 nan 8.370 nan 0.000 0.460 164 Y N 1.732 121.982 120.300 -0.084 0.000 2.200 164 Y HA -0.174 4.375 4.550 -0.002 0.000 0.290 164 Y C 2.081 177.905 175.900 -0.128 0.000 1.137 164 Y CA 0.962 59.007 58.100 -0.092 0.000 1.163 164 Y CB -0.477 37.923 38.460 -0.100 0.000 0.988 164 Y HN -0.197 nan 8.280 nan 0.000 0.518 165 V N 0.975 120.552 119.914 -0.563 0.000 2.490 165 V HA -0.280 3.840 4.120 -0.002 0.000 0.250 165 V C 2.048 178.068 176.094 -0.123 0.000 1.061 165 V CA 2.136 64.118 62.300 -0.529 0.000 1.064 165 V CB -0.706 30.827 31.823 -0.484 0.000 0.670 165 V HN 0.384 nan 8.190 nan 0.000 0.461 166 D N 0.023 120.380 120.400 -0.072 0.000 2.117 166 D HA -0.126 4.513 4.640 -0.002 0.000 0.197 166 D C 2.450 178.766 176.300 0.025 0.000 0.987 166 D CA 1.204 55.214 54.000 0.017 0.000 0.829 166 D CB -0.219 40.587 40.800 0.010 0.000 0.961 166 D HN 0.407 nan 8.370 nan 0.000 0.460 167 R N -0.370 120.125 120.500 -0.009 0.000 2.075 167 R HA -0.091 4.248 4.340 -0.002 0.000 0.232 167 R C 2.367 178.646 176.300 -0.035 0.000 1.126 167 R CA 0.609 56.709 56.100 0.000 0.000 0.963 167 R CB -0.606 29.715 30.300 0.036 0.000 0.858 167 R HN 0.198 nan 8.270 nan 0.000 0.435 168 F N 0.510 120.275 119.950 -0.307 0.000 2.091 168 F HA -0.286 4.240 4.527 -0.001 0.000 0.299 168 F C 1.741 177.315 175.800 -0.377 0.000 1.103 168 F CA 1.639 59.383 58.000 -0.426 0.000 1.228 168 F CB -0.155 38.392 39.000 -0.755 0.000 0.984 168 F HN -0.047 nan 8.300 nan 0.000 0.477 169 Y N -0.101 120.249 120.300 0.084 0.000 2.420 169 Y HA -0.044 4.504 4.550 -0.002 0.000 0.292 169 Y C 2.256 178.137 175.900 -0.032 0.000 1.119 169 Y CA 1.262 59.385 58.100 0.038 0.000 1.229 169 Y CB -0.565 37.931 38.460 0.060 0.000 1.026 169 Y HN 0.023 nan 8.280 nan 0.000 0.554 170 K N 0.058 120.516 120.400 0.096 0.000 2.057 170 K HA -0.125 4.194 4.320 -0.002 0.000 0.206 170 K C 1.850 178.445 176.600 -0.009 0.000 1.050 170 K CA 2.158 58.472 56.287 0.045 0.000 0.935 170 K CB -0.599 31.921 32.500 0.033 0.000 0.715 170 K HN 0.089 nan 8.250 nan 0.000 0.439 171 T N 1.543 116.053 114.554 -0.073 0.000 2.674 171 T HA -0.095 4.255 4.350 -0.002 0.000 0.265 171 T C 1.691 176.307 174.700 -0.140 0.000 1.039 171 T CA 1.556 63.586 62.100 -0.117 0.000 1.150 171 T CB -0.291 68.469 68.868 -0.179 0.000 0.864 171 T HN 0.133 nan 8.240 nan 0.000 0.427 172 L N 0.416 121.507 121.223 -0.220 0.000 2.043 172 L HA -0.180 4.159 4.340 -0.002 0.000 0.212 172 L C 2.932 179.777 176.870 -0.042 0.000 1.075 172 L CA 1.517 56.260 54.840 -0.161 0.000 0.752 172 L CB -0.457 41.502 42.059 -0.167 0.000 0.891 172 L HN 0.206 nan 8.230 nan 0.000 0.432 173 R N -0.241 120.262 120.500 0.006 0.000 2.075 173 R HA -0.146 4.193 4.340 -0.002 0.000 0.232 173 R C 2.325 178.634 176.300 0.015 0.000 1.126 173 R CA 1.312 57.430 56.100 0.029 0.000 0.963 173 R CB -0.210 30.118 30.300 0.048 0.000 0.858 173 R HN 0.355 nan 8.270 nan 0.000 0.435 174 A N 0.910 123.733 122.820 0.006 0.000 2.019 174 A HA -0.159 4.160 4.320 -0.002 0.000 0.219 174 A C 1.457 179.042 177.584 0.001 0.000 1.164 174 A CA 1.414 53.458 52.037 0.012 0.000 0.644 174 A CB -0.224 18.786 19.000 0.017 0.000 0.805 174 A HN 0.455 nan 8.150 nan 0.000 0.449 175 E N -0.579 119.610 120.200 -0.019 0.000 2.465 175 E HA 0.087 4.436 4.350 -0.002 0.000 0.191 175 E C -0.499 176.094 176.600 -0.013 0.000 1.053 175 E CA -0.164 56.223 56.400 -0.023 0.000 0.869 175 E CB 0.001 29.672 29.700 -0.048 0.000 0.977 175 E HN 0.617 nan 8.360 nan 0.000 0.483 176 Q N 0.203 120.002 119.800 -0.002 0.000 2.413 176 Q HA -0.223 4.116 4.340 -0.002 0.000 0.364 176 Q C -0.540 175.462 176.000 0.003 0.000 1.359 176 Q CA 0.499 56.306 55.803 0.007 0.000 1.097 176 Q CB -1.422 27.323 28.738 0.011 0.000 1.286 176 Q HN 0.353 nan 8.270 nan 0.000 0.358 177 A N 1.059 123.877 122.820 -0.003 0.000 2.450 177 A HA 0.477 4.796 4.320 -0.002 0.000 0.255 177 A C 0.719 178.311 177.584 0.013 0.000 1.096 177 A CA 0.133 52.168 52.037 -0.003 0.000 0.778 177 A CB 0.456 19.445 19.000 -0.019 0.000 1.031 177 A HN 0.730 nan 8.150 nan 0.000 0.494 178 S N 1.915 117.623 115.700 0.014 0.000 2.566 178 S HA 0.014 4.484 4.470 -0.002 0.000 0.280 178 S C 0.948 175.565 174.600 0.029 0.000 1.343 178 S CA 0.428 58.641 58.200 0.021 0.000 1.036 178 S CB 0.686 63.897 63.200 0.018 0.000 0.866 178 S HN 0.792 nan 8.310 nan 0.000 0.526 179 Q N 1.759 121.578 119.800 0.032 0.000 2.181 179 Q HA -0.072 4.267 4.340 -0.002 0.000 0.205 179 Q C 2.434 178.460 176.000 0.043 0.000 0.980 179 Q CA 2.503 58.330 55.803 0.041 0.000 0.862 179 Q CB -1.096 27.664 28.738 0.036 0.000 0.905 179 Q HN 1.008 nan 8.270 nan 0.000 0.429 180 E N -0.726 119.495 120.200 0.035 0.000 2.031 180 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 180 E C 2.044 178.666 176.600 0.037 0.000 0.994 180 E CA 1.714 58.135 56.400 0.034 0.000 0.800 180 E CB -1.148 28.568 29.700 0.027 0.000 0.752 180 E HN 0.268 nan 8.360 nan 0.000 0.447 181 V N 1.306 121.238 119.914 0.030 0.000 2.392 181 V HA -0.186 3.933 4.120 -0.002 0.000 0.249 181 V C 3.054 179.170 176.094 0.036 0.000 1.059 181 V CA 2.822 65.137 62.300 0.025 0.000 1.051 181 V CB -1.148 30.680 31.823 0.008 0.000 0.658 181 V HN 0.773 nan 8.190 nan 0.000 0.455 182 K N 0.494 120.924 120.400 0.050 0.000 2.026 182 K HA -0.224 4.095 4.320 -0.002 0.000 0.208 182 K C 1.864 178.539 176.600 0.124 0.000 1.048 182 K CA 1.869 58.208 56.287 0.087 0.000 0.929 182 K CB -1.037 31.528 32.500 0.109 0.000 0.713 182 K HN 0.594 nan 8.250 nan 0.000 0.439 183 N N 0.615 119.374 118.700 0.099 0.000 2.120 183 N HA -0.076 4.663 4.740 -0.002 0.000 0.188 183 N C 2.141 177.706 175.510 0.092 0.000 1.024 183 N CA 1.744 54.852 53.050 0.097 0.000 0.852 183 N CB -0.523 38.006 38.487 0.070 0.000 1.003 183 N HN 0.523 nan 8.380 nan 0.000 0.424 184 A N 0.812 123.677 122.820 0.075 0.000 1.933 184 A HA 0.044 4.363 4.320 -0.002 0.000 0.218 184 A C 2.318 179.958 177.584 0.094 0.000 1.175 184 A CA 1.886 53.965 52.037 0.069 0.000 0.628 184 A CB -0.673 18.357 19.000 0.050 0.000 0.814 184 A HN 0.333 nan 8.150 nan 0.000 0.444 185 A N -1.255 121.634 122.820 0.115 0.000 1.968 185 A HA 0.023 4.342 4.320 -0.002 0.000 0.217 185 A C 2.264 180.028 177.584 0.300 0.000 1.169 185 A CA 2.004 54.153 52.037 0.188 0.000 0.638 185 A CB -0.967 18.094 19.000 0.100 0.000 0.812 185 A HN 0.413 nan 8.150 nan 0.000 0.446 186 T N -0.102 114.588 114.554 0.226 0.000 2.701 186 T HA -0.004 4.345 4.350 -0.002 0.000 0.263 186 T C 2.316 177.066 174.700 0.083 0.000 1.040 186 T CA 2.189 64.382 62.100 0.155 0.000 1.147 186 T CB -0.558 68.425 68.868 0.192 0.000 0.865 186 T HN 0.737 nan 8.240 nan 0.000 0.426 187 E N 1.261 121.515 120.200 0.090 0.000 2.058 187 E HA -0.199 4.150 4.350 -0.002 0.000 0.194 187 E C 2.218 178.854 176.600 0.061 0.000 0.997 187 E CA 2.059 58.498 56.400 0.066 0.000 0.801 187 E CB -1.516 28.220 29.700 0.060 0.000 0.746 187 E HN 0.625 nan 8.360 nan 0.000 0.450 188 T N 0.039 114.640 114.554 0.077 0.000 2.837 188 T HA 0.185 4.534 4.350 -0.002 0.000 0.242 188 T C 2.224 176.978 174.700 0.090 0.000 1.044 188 T CA 0.891 63.037 62.100 0.075 0.000 1.202 188 T CB -0.317 68.598 68.868 0.079 0.000 0.905 188 T HN 0.243 nan 8.240 nan 0.000 0.413 189 L N 0.703 122.014 121.223 0.146 0.000 2.141 189 L HA -0.001 4.338 4.340 -0.002 0.000 0.209 189 L C 2.441 179.394 176.870 0.137 0.000 1.094 189 L CA 0.531 55.497 54.840 0.210 0.000 0.763 189 L CB -0.461 41.825 42.059 0.377 0.000 0.908 189 L HN 0.181 nan 8.230 nan 0.000 0.437 190 L N -0.379 120.789 121.223 -0.092 0.000 1.970 190 L HA -0.197 4.142 4.340 -0.002 0.000 0.212 190 L C 2.396 179.268 176.870 0.003 0.000 1.071 190 L CA 1.855 56.438 54.840 -0.429 0.000 0.751 190 L CB -0.483 41.207 42.059 -0.615 0.000 0.889 190 L HN -0.080 nan 8.230 nan 0.000 0.432 191 V N -0.486 119.453 119.914 0.042 0.000 2.307 191 V HA -0.328 3.791 4.120 -0.002 0.000 0.245 191 V C 2.553 178.693 176.094 0.076 0.000 1.045 191 V CA 1.860 64.209 62.300 0.082 0.000 1.024 191 V CB -0.797 31.053 31.823 0.045 0.000 0.651 191 V HN 0.684 nan 8.190 nan 0.000 0.449 192 Q N 0.919 120.761 119.800 0.070 0.000 2.133 192 Q HA -0.251 4.088 4.340 -0.002 0.000 0.208 192 Q C 1.577 177.618 176.000 0.069 0.000 0.991 192 Q CA 2.373 58.215 55.803 0.065 0.000 0.867 192 Q CB -0.216 28.566 28.738 0.073 0.000 0.911 192 Q HN 0.627 nan 8.270 nan 0.000 0.417 193 N N -0.159 118.611 118.700 0.117 0.000 2.268 193 N HA 0.222 4.961 4.740 -0.002 0.000 0.204 193 N C -0.815 174.661 175.510 -0.057 0.000 1.124 193 N CA 0.632 53.740 53.050 0.096 0.000 0.838 193 N CB 0.366 38.985 38.487 0.221 0.000 0.994 193 N HN 0.353 nan 8.380 nan 0.000 0.489 194 A N 1.394 124.191 122.820 -0.039 0.000 2.406 194 A HA 0.218 4.537 4.320 -0.002 0.000 0.243 194 A C 0.738 178.234 177.584 -0.147 0.000 1.082 194 A CA -0.548 51.394 52.037 -0.159 0.000 0.786 194 A CB 0.082 19.126 19.000 0.073 0.000 1.029 194 A HN 0.427 nan 8.150 nan 0.000 0.495 195 N N 1.322 119.923 118.700 -0.166 0.000 2.340 195 N HA 0.173 4.912 4.740 -0.002 0.000 0.236 195 N C -2.364 173.108 175.510 -0.063 0.000 1.296 195 N CA -1.160 51.831 53.050 -0.098 0.000 0.896 195 N CB -0.216 38.222 38.487 -0.081 0.000 1.127 195 N HN 0.175 nan 8.380 nan 0.000 0.442 196 P HA -0.114 nan 4.420 nan 0.000 0.215 196 P C 0.405 177.680 177.300 -0.042 0.000 1.153 196 P CA 1.368 64.445 63.100 -0.038 0.000 0.853 196 P CB 0.117 31.800 31.700 -0.029 0.000 0.788 197 D N -0.910 119.464 120.400 -0.042 0.000 2.106 197 D HA -0.158 4.481 4.640 -0.002 0.000 0.191 197 D C 2.086 178.343 176.300 -0.072 0.000 0.997 197 D CA 1.136 55.108 54.000 -0.047 0.000 0.834 197 D CB -1.201 39.576 40.800 -0.039 0.000 0.956 197 D HN 0.153 nan 8.370 nan 0.000 0.448 198 C N 0.684 119.931 119.300 -0.088 0.000 2.446 198 C HA -0.063 4.396 4.460 -0.002 0.000 0.277 198 C C 2.551 177.450 174.990 -0.151 0.000 1.275 198 C CA 0.234 59.156 59.018 -0.161 0.000 1.727 198 C CB -0.644 26.984 27.740 -0.187 0.000 2.010 198 C HN 0.369 nan 8.230 nan 0.000 0.486 199 K N 0.383 120.729 120.400 -0.089 0.000 2.103 199 K HA -0.182 4.137 4.320 -0.002 0.000 0.207 199 K C 1.882 178.447 176.600 -0.058 0.000 1.048 199 K CA 1.832 58.084 56.287 -0.059 0.000 0.930 199 K CB -0.194 32.285 32.500 -0.034 0.000 0.716 199 K HN 0.462 nan 8.250 nan 0.000 0.444 200 T N 1.312 115.831 114.554 -0.058 0.000 2.701 200 T HA -0.067 4.282 4.350 -0.002 0.000 0.263 200 T C 1.781 176.445 174.700 -0.059 0.000 1.040 200 T CA 1.409 63.480 62.100 -0.049 0.000 1.147 200 T CB -0.124 68.719 68.868 -0.041 0.000 0.865 200 T HN 0.185 nan 8.240 nan 0.000 0.426 201 I N 0.922 121.443 120.570 -0.081 0.000 2.264 201 I HA -0.174 3.995 4.170 -0.002 0.000 0.248 201 I C 2.181 178.238 176.117 -0.100 0.000 1.111 201 I CA 1.290 62.534 61.300 -0.093 0.000 1.382 201 I CB -0.422 37.502 38.000 -0.127 0.000 1.060 201 I HN 0.223 nan 8.210 nan 0.000 0.418 202 L N 0.071 121.223 121.223 -0.118 0.000 2.109 202 L HA -0.143 4.196 4.340 -0.002 0.000 0.207 202 L C 2.618 179.457 176.870 -0.052 0.000 1.086 202 L CA 0.907 55.686 54.840 -0.101 0.000 0.760 202 L CB -0.560 41.431 42.059 -0.112 0.000 0.910 202 L HN 0.143 nan 8.230 nan 0.000 0.437 203 K N 0.573 120.948 120.400 -0.042 0.000 2.057 203 K HA -0.108 4.211 4.320 -0.002 0.000 0.207 203 K C 2.222 178.808 176.600 -0.023 0.000 1.049 203 K CA 1.488 57.761 56.287 -0.024 0.000 0.931 203 K CB -0.545 31.943 32.500 -0.020 0.000 0.714 203 K HN 0.251 nan 8.250 nan 0.000 0.440 204 A N 1.714 124.516 122.820 -0.030 0.000 1.986 204 A HA -0.155 4.164 4.320 -0.002 0.000 0.220 204 A C 2.294 179.864 177.584 -0.023 0.000 1.171 204 A CA 1.294 53.315 52.037 -0.026 0.000 0.640 204 A CB -0.705 18.276 19.000 -0.031 0.000 0.811 204 A HN 0.208 nan 8.150 nan 0.000 0.451 205 L N -1.430 119.776 121.223 -0.028 0.000 2.131 205 L HA 0.042 4.381 4.340 -0.002 0.000 0.210 205 L C 1.525 178.388 176.870 -0.012 0.000 1.092 205 L CA 0.633 55.460 54.840 -0.022 0.000 0.759 205 L CB -1.028 41.014 42.059 -0.027 0.000 0.903 205 L HN 0.717 nan 8.230 nan 0.000 0.435 206 G N -0.653 108.141 108.800 -0.009 0.000 2.829 206 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.628 206 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.628 206 G C -2.550 172.352 174.900 0.003 0.000 1.412 206 G CA -0.924 44.174 45.100 -0.003 0.000 0.864 206 G HN 0.076 nan 8.290 nan 0.000 0.544 207 P HA 0.466 nan 4.420 nan 0.000 0.272 207 P C 1.054 178.361 177.300 0.012 0.000 1.240 207 P CA 1.579 64.686 63.100 0.012 0.000 0.791 207 P CB 0.563 32.271 31.700 0.012 0.000 0.978 208 G N -0.584 108.226 108.800 0.017 0.000 2.148 208 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.254 208 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.254 208 G C 0.365 175.275 174.900 0.017 0.000 0.981 208 G CA -0.023 45.087 45.100 0.017 0.000 0.670 208 G HN 0.822 nan 8.290 nan 0.000 0.528 209 A N 0.894 123.725 122.820 0.018 0.000 2.409 209 A HA 0.691 5.010 4.320 -0.002 0.000 0.267 209 A C 1.057 178.658 177.584 0.029 0.000 1.127 209 A CA 0.951 53.000 52.037 0.019 0.000 0.795 209 A CB 0.166 19.175 19.000 0.015 0.000 1.061 209 A HN 1.807 nan 8.150 nan 0.000 0.502 210 T N 1.116 115.686 114.554 0.026 0.000 2.900 210 T HA 0.208 4.557 4.350 -0.002 0.000 0.307 210 T C 1.158 175.884 174.700 0.045 0.000 1.065 210 T CA -0.113 62.005 62.100 0.029 0.000 1.105 210 T CB 0.445 69.325 68.868 0.020 0.000 0.979 210 T HN 0.708 nan 8.240 nan 0.000 0.544 211 L N 1.152 122.403 121.223 0.047 0.000 2.043 211 L HA -0.068 4.271 4.340 -0.002 0.000 0.212 211 L C 2.649 179.564 176.870 0.075 0.000 1.075 211 L CA 2.234 57.116 54.840 0.069 0.000 0.752 211 L CB -1.152 40.926 42.059 0.032 0.000 0.891 211 L HN 1.009 nan 8.230 nan 0.000 0.432 212 E N -0.481 119.746 120.200 0.043 0.000 2.049 212 E HA -0.308 4.041 4.350 -0.002 0.000 0.198 212 E C 2.009 178.637 176.600 0.047 0.000 1.007 212 E CA 1.975 58.400 56.400 0.041 0.000 0.809 212 E CB -0.141 29.572 29.700 0.022 0.000 0.749 212 E HN 0.692 nan 8.360 nan 0.000 0.450 213 E N -0.116 120.106 120.200 0.036 0.000 2.077 213 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 213 E C 2.213 178.828 176.600 0.025 0.000 0.989 213 E CA 1.599 58.013 56.400 0.024 0.000 0.800 213 E CB -0.101 29.607 29.700 0.014 0.000 0.746 213 E HN 0.361 nan 8.360 nan 0.000 0.452 214 M N -0.185 119.445 119.600 0.049 0.000 2.108 214 M HA -0.183 4.296 4.480 -0.002 0.000 0.261 214 M C 2.325 178.666 176.300 0.068 0.000 1.066 214 M CA 1.483 56.809 55.300 0.043 0.000 1.107 214 M CB -0.225 32.455 32.600 0.133 0.000 1.356 214 M HN 0.162 nan 8.290 nan 0.000 0.406 215 M N -0.971 118.749 119.600 0.199 0.000 2.200 215 M HA -0.116 4.363 4.480 -0.002 0.000 0.265 215 M C 2.049 178.425 176.300 0.127 0.000 1.066 215 M CA 1.372 56.838 55.300 0.277 0.000 1.127 215 M CB -0.587 32.156 32.600 0.238 0.000 1.379 215 M HN 0.255 nan 8.290 nan 0.000 0.420 216 T N 0.972 115.566 114.554 0.066 0.000 2.777 216 T HA -0.070 4.279 4.350 -0.002 0.000 0.266 216 T C 1.918 176.618 174.700 -0.001 0.000 1.040 216 T CA 1.525 63.645 62.100 0.032 0.000 1.141 216 T CB -0.288 68.592 68.868 0.021 0.000 0.868 216 T HN 0.487 nan 8.240 nan 0.000 0.444 217 A N 0.297 123.098 122.820 -0.032 0.000 1.978 217 A HA -0.103 4.216 4.320 -0.002 0.000 0.220 217 A C 2.236 179.755 177.584 -0.109 0.000 1.170 217 A CA 1.284 53.278 52.037 -0.072 0.000 0.636 217 A CB -0.880 18.064 19.000 -0.093 0.000 0.810 217 A HN 0.636 nan 8.150 nan 0.000 0.448 218 C N 0.303 119.513 119.300 -0.150 0.000 2.780 218 C HA 0.259 4.718 4.460 -0.002 0.000 0.287 218 C C 1.187 176.167 174.990 -0.017 0.000 1.288 218 C CA -0.276 58.636 59.018 -0.177 0.000 1.713 218 C CB -1.848 25.577 27.740 -0.524 0.000 1.955 218 C HN 0.775 nan 8.230 nan 0.000 0.613 219 Q N 0.000 119.813 119.800 0.021 0.000 2.315 219 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 219 Q CA 0.000 55.834 55.803 0.052 0.000 1.022 219 Q CB 0.000 28.773 28.738 0.059 0.000 1.108 219 Q HN 0.000 nan 8.270 nan 0.000 0.481