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 1am4_1_C DATA FIRST_RESID 36 DATA SEQUENCE PRPPLPNQQF GVSLQHLQEK NPEQEPIPIV LRETVAYLQA HALTTEGIFR DATA SEQUENCE RSANTQVVRE VQQKYNMGLP VDFDQYNELH LPAVILKTFL RELPEPLLTF DATA SEQUENCE DLYPHVVGFL NIDESQRVPA TLQVLQTLPE ENYQVLRFLT AFLVQISAHS DATA SEQUENCE DQNKMTNTNL AVVFGPNLLW AKDAAITLKA INPINTFTKF LLDHQGELF 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 36 P HA 0.000 nan 4.420 nan 0.000 0.216 36 P C 0.000 177.303 177.300 0.005 0.000 1.155 36 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 36 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 37 R N 0.971 121.480 120.500 0.015 0.000 2.672 37 R HA 0.297 4.637 4.340 0.001 0.000 0.228 37 R C -2.671 173.654 176.300 0.041 0.000 1.501 37 R CA -0.911 55.207 56.100 0.031 0.000 1.514 37 R CB 0.779 31.100 30.300 0.035 0.000 1.489 37 R HN 0.274 nan 8.270 nan 0.000 0.747 38 P HA 0.142 nan 4.420 nan 0.000 0.269 38 P C -2.397 174.932 177.300 0.048 0.000 1.252 38 P CA -1.042 62.080 63.100 0.036 0.000 0.780 38 P CB 0.367 32.083 31.700 0.027 0.000 0.829 39 P HA -0.071 nan 4.420 nan 0.000 0.253 39 P C -0.013 177.327 177.300 0.067 0.000 1.170 39 P CA 0.358 63.498 63.100 0.067 0.000 0.806 39 P CB 0.128 31.863 31.700 0.059 0.000 0.775 40 L N 7.004 128.273 121.223 0.078 0.000 2.464 40 L HA 0.130 4.471 4.340 0.001 0.000 0.224 40 L C -0.215 176.700 176.870 0.075 0.000 1.219 40 L CA -1.752 53.131 54.840 0.072 0.000 0.831 40 L CB -1.390 40.715 42.059 0.077 0.000 1.284 40 L HN 0.217 nan 8.230 nan 0.000 0.522 41 P HA -0.115 nan 4.420 nan 0.000 0.216 41 P C 0.074 177.419 177.300 0.075 0.000 1.153 41 P CA 1.388 64.526 63.100 0.063 0.000 0.848 41 P CB 0.189 31.919 31.700 0.049 0.000 0.787 42 N N -0.722 118.028 118.700 0.084 0.000 2.541 42 N HA 0.125 4.866 4.740 0.001 0.000 0.297 42 N C 0.101 175.686 175.510 0.126 0.000 1.503 42 N CA -0.388 52.718 53.050 0.094 0.000 0.919 42 N CB 0.111 38.645 38.487 0.080 0.000 1.305 42 N HN 0.155 nan 8.380 nan 0.000 0.501 43 Q N 0.495 120.374 119.800 0.131 0.000 2.394 43 Q HA -0.073 4.267 4.340 0.001 0.000 0.303 43 Q C 0.454 176.561 176.000 0.178 0.000 1.117 43 Q CA 0.930 56.831 55.803 0.163 0.000 0.966 43 Q CB 0.708 29.533 28.738 0.143 0.000 1.275 43 Q HN 0.209 nan 8.270 nan 0.000 0.429 44 Q N 2.121 122.057 119.800 0.227 0.000 2.599 44 Q HA 0.232 4.572 4.340 0.001 0.000 0.229 44 Q C -0.313 175.802 176.000 0.191 0.000 0.800 44 Q CA 0.452 56.343 55.803 0.146 0.000 0.937 44 Q CB 0.267 29.039 28.738 0.056 0.000 1.285 44 Q HN 0.622 nan 8.270 nan 0.000 0.600 45 F N 0.810 120.910 119.950 0.250 0.000 2.399 45 F HA 0.413 4.941 4.527 0.001 0.000 0.313 45 F C 1.678 177.547 175.800 0.116 0.000 1.202 45 F CA 0.838 58.984 58.000 0.244 0.000 1.192 45 F CB 0.292 39.416 39.000 0.207 0.000 1.256 45 F HN 0.403 nan 8.300 nan 0.000 0.558 46 G N 0.495 109.420 108.800 0.208 0.000 2.296 46 G HA2 -0.169 3.792 3.960 0.001 0.000 0.282 46 G HA3 -0.169 3.792 3.960 0.001 0.000 0.282 46 G C -0.520 174.398 174.900 0.030 0.000 1.014 46 G CA 0.516 45.664 45.100 0.081 0.000 0.812 46 G HN 0.836 nan 8.290 nan 0.000 0.508 47 V N -0.291 119.628 119.914 0.009 0.000 2.823 47 V HA 0.843 4.963 4.120 0.001 0.000 0.312 47 V C 0.683 176.766 176.094 -0.018 0.000 1.072 47 V CA 0.110 62.412 62.300 0.003 0.000 0.937 47 V CB 1.977 33.840 31.823 0.067 0.000 1.013 47 V HN 1.378 nan 8.190 nan 0.000 0.430 48 S N 5.985 121.668 115.700 -0.028 0.000 2.552 48 S HA 0.146 4.617 4.470 0.001 0.000 0.289 48 S C 1.131 175.780 174.600 0.082 0.000 1.304 48 S CA -0.031 58.175 58.200 0.010 0.000 1.063 48 S CB 0.532 63.737 63.200 0.009 0.000 0.848 48 S HN 0.824 nan 8.310 nan 0.000 0.499 49 L N 1.903 123.159 121.223 0.055 0.000 2.013 49 L HA -0.217 4.123 4.340 0.001 0.000 0.212 49 L C 3.040 179.964 176.870 0.090 0.000 1.073 49 L CA 2.235 57.125 54.840 0.082 0.000 0.753 49 L CB -0.668 41.426 42.059 0.058 0.000 0.890 49 L HN 0.918 nan 8.230 nan 0.000 0.432 50 Q N -0.834 119.017 119.800 0.085 0.000 2.181 50 Q HA -0.275 4.065 4.340 0.001 0.000 0.205 50 Q C 2.009 178.070 176.000 0.101 0.000 0.980 50 Q CA 1.785 57.637 55.803 0.082 0.000 0.862 50 Q CB -0.134 28.650 28.738 0.077 0.000 0.905 50 Q HN 0.471 nan 8.270 nan 0.000 0.429 51 H N -0.450 118.636 119.070 0.027 0.000 2.333 51 H HA 0.027 4.583 4.556 0.001 0.000 0.302 51 H C 1.597 176.944 175.328 0.032 0.000 1.075 51 H CA 1.795 57.860 56.048 0.029 0.000 1.348 51 H CB -0.053 29.729 29.762 0.032 0.000 1.393 51 H HN 0.259 nan 8.280 nan 0.000 0.509 52 L N 0.099 121.413 121.223 0.152 0.000 2.187 52 L HA -0.212 4.128 4.340 0.001 0.000 0.213 52 L C 2.257 179.145 176.870 0.031 0.000 1.100 52 L CA 1.737 56.632 54.840 0.090 0.000 0.765 52 L CB -0.296 41.828 42.059 0.109 0.000 0.904 52 L HN 0.418 nan 8.230 nan 0.000 0.437 53 Q N 0.371 120.185 119.800 0.023 0.000 2.396 53 Q HA -0.103 4.237 4.340 0.001 0.000 0.209 53 Q C 1.801 177.786 176.000 -0.025 0.000 0.906 53 Q CA 0.713 56.515 55.803 -0.001 0.000 0.927 53 Q CB 0.079 28.822 28.738 0.008 0.000 1.069 53 Q HN 0.619 nan 8.270 nan 0.000 0.523 54 E N 0.884 121.051 120.200 -0.055 0.000 2.076 54 E HA -0.101 4.249 4.350 0.001 0.000 0.190 54 E C 1.084 177.623 176.600 -0.102 0.000 0.979 54 E CA 0.644 56.985 56.400 -0.099 0.000 0.807 54 E CB -0.219 29.386 29.700 -0.158 0.000 0.761 54 E HN 0.221 nan 8.360 nan 0.000 0.454 55 K N 1.056 121.389 120.400 -0.112 0.000 2.589 55 K HA 0.104 4.424 4.320 0.001 0.000 0.204 55 K C 0.088 176.673 176.600 -0.026 0.000 1.029 55 K CA -0.127 56.118 56.287 -0.069 0.000 1.177 55 K CB -0.139 32.330 32.500 -0.051 0.000 0.902 55 K HN 0.064 nan 8.250 nan 0.000 0.501 56 N N 1.239 119.923 118.700 -0.026 0.000 2.443 56 N HA 0.127 4.867 4.740 0.001 0.000 0.269 56 N C -2.037 173.463 175.510 -0.016 0.000 0.985 56 N CA -1.924 51.117 53.050 -0.016 0.000 0.921 56 N CB 1.730 40.208 38.487 -0.015 0.000 1.195 56 N HN -0.158 nan 8.380 nan 0.000 0.492 57 P HA -0.094 nan 4.420 nan 0.000 0.214 57 P C 0.478 177.772 177.300 -0.010 0.000 1.162 57 P CA 1.390 64.484 63.100 -0.010 0.000 0.879 57 P CB 0.503 32.199 31.700 -0.006 0.000 0.786 58 E N -0.242 119.952 120.200 -0.010 0.000 2.265 58 E HA -0.167 4.184 4.350 0.001 0.000 0.196 58 E C 0.825 177.417 176.600 -0.013 0.000 0.996 58 E CA 0.336 56.729 56.400 -0.011 0.000 0.832 58 E CB -0.443 29.250 29.700 -0.013 0.000 0.756 58 E HN 0.267 nan 8.360 nan 0.000 0.491 59 Q N 0.716 120.507 119.800 -0.015 0.000 2.470 59 Q HA -0.203 4.137 4.340 0.001 0.000 0.294 59 Q C -1.377 174.613 176.000 -0.017 0.000 1.356 59 Q CA 0.436 56.230 55.803 -0.015 0.000 0.805 59 Q CB -1.216 27.515 28.738 -0.012 0.000 1.157 59 Q HN 0.423 nan 8.270 nan 0.000 0.431 60 E N 0.575 120.760 120.200 -0.024 0.000 2.115 60 E HA 0.199 4.550 4.350 0.001 0.000 0.282 60 E C -1.901 174.672 176.600 -0.045 0.000 0.987 60 E CA -1.854 54.523 56.400 -0.038 0.000 0.797 60 E CB 1.119 30.787 29.700 -0.054 0.000 1.086 60 E HN 0.186 nan 8.360 nan 0.000 0.397 61 P HA -0.033 nan 4.420 nan 0.000 0.223 61 P C 0.297 177.558 177.300 -0.064 0.000 1.151 61 P CA 0.917 64.000 63.100 -0.029 0.000 0.787 61 P CB 0.265 31.964 31.700 -0.002 0.000 0.788 62 I N 2.110 122.593 120.570 -0.146 0.000 2.304 62 I HA 0.243 4.413 4.170 0.001 0.000 0.291 62 I C -2.127 173.854 176.117 -0.226 0.000 1.018 62 I CA -2.578 58.564 61.300 -0.262 0.000 1.260 62 I CB 1.001 38.649 38.000 -0.587 0.000 1.390 62 I HN -0.140 nan 8.210 nan 0.000 0.475 63 P HA 0.148 nan 4.420 nan 0.000 0.276 63 P C 0.736 177.867 177.300 -0.281 0.000 1.261 63 P CA -0.499 62.486 63.100 -0.191 0.000 0.800 63 P CB 1.463 33.088 31.700 -0.125 0.000 1.066 64 I N 1.270 121.677 120.570 -0.272 0.000 2.439 64 I HA -0.139 4.031 4.170 0.001 0.000 0.251 64 I C 1.861 177.803 176.117 -0.291 0.000 1.139 64 I CA 1.199 62.383 61.300 -0.193 0.000 1.438 64 I CB -1.033 36.931 38.000 -0.059 0.000 1.085 64 I HN -0.003 nan 8.210 nan 0.000 0.427 65 V N 0.473 119.973 119.914 -0.690 0.000 2.594 65 V HA -0.226 3.894 4.120 0.001 0.000 0.253 65 V C 2.235 178.092 176.094 -0.395 0.000 1.069 65 V CA 1.279 63.041 62.300 -0.896 0.000 1.082 65 V CB -0.459 30.352 31.823 -1.686 0.000 0.680 65 V HN 0.301 nan 8.190 nan 0.000 0.469 66 L N -1.393 119.650 121.223 -0.300 0.000 2.500 66 L HA 0.207 4.547 4.340 0.001 0.000 0.219 66 L C 2.318 179.260 176.870 0.120 0.000 1.057 66 L CA 1.060 55.884 54.840 -0.026 0.000 0.854 66 L CB -0.449 41.641 42.059 0.052 0.000 1.078 66 L HN 0.105 nan 8.230 nan 0.000 0.480 67 R N -0.063 120.459 120.500 0.036 0.000 2.189 67 R HA -0.056 4.284 4.340 0.001 0.000 0.218 67 R C 1.455 177.839 176.300 0.139 0.000 1.074 67 R CA 1.173 57.333 56.100 0.099 0.000 0.991 67 R CB -0.044 30.252 30.300 -0.007 0.000 0.883 67 R HN 0.479 nan 8.270 nan 0.000 0.457 68 E N -0.044 120.252 120.200 0.159 0.000 2.206 68 E HA -0.034 4.316 4.350 0.001 0.000 0.195 68 E C 1.954 178.748 176.600 0.323 0.000 0.935 68 E CA 1.223 57.788 56.400 0.274 0.000 0.875 68 E CB -0.306 29.614 29.700 0.368 0.000 0.841 68 E HN 0.272 nan 8.360 nan 0.000 0.477 69 T N 0.566 115.268 114.554 0.246 0.000 2.720 69 T HA -0.124 4.226 4.350 0.001 0.000 0.268 69 T C 2.247 176.936 174.700 -0.019 0.000 1.037 69 T CA 1.392 63.533 62.100 0.069 0.000 1.144 69 T CB -0.724 68.130 68.868 -0.023 0.000 0.864 69 T HN -0.044 nan 8.240 nan 0.000 0.444 70 V N 2.400 122.234 119.914 -0.133 0.000 2.244 70 V HA -0.003 4.117 4.120 0.001 0.000 0.244 70 V C 3.302 179.172 176.094 -0.373 0.000 1.042 70 V CA 1.590 63.537 62.300 -0.588 0.000 1.006 70 V CB -1.510 29.935 31.823 -0.629 0.000 0.641 70 V HN 0.675 nan 8.190 nan 0.000 0.446 71 A N -1.200 121.555 122.820 -0.108 0.000 1.997 71 A HA -0.315 4.005 4.320 0.001 0.000 0.221 71 A C 2.102 179.683 177.584 -0.005 0.000 1.172 71 A CA 2.439 54.455 52.037 -0.035 0.000 0.645 71 A CB -0.788 18.247 19.000 0.058 0.000 0.813 71 A HN 0.663 nan 8.150 nan 0.000 0.454 72 Y N 0.098 120.413 120.300 0.025 0.000 2.090 72 Y HA -0.146 4.404 4.550 0.001 0.000 0.274 72 Y C 2.142 178.074 175.900 0.054 0.000 1.110 72 Y CA 2.102 60.263 58.100 0.101 0.000 1.092 72 Y CB -0.527 38.019 38.460 0.143 0.000 0.992 72 Y HN 0.216 nan 8.280 nan 0.000 0.479 73 L N 0.261 121.591 121.223 0.178 0.000 1.997 73 L HA -0.368 3.973 4.340 0.001 0.000 0.216 73 L C 2.542 179.426 176.870 0.024 0.000 1.074 73 L CA 2.037 56.956 54.840 0.132 0.000 0.763 73 L CB -1.007 41.172 42.059 0.201 0.000 0.890 73 L HN 0.368 nan 8.230 nan 0.000 0.434 74 Q N -0.251 119.488 119.800 -0.100 0.000 2.029 74 Q HA -0.319 4.022 4.340 0.001 0.000 0.209 74 Q C 2.348 178.274 176.000 -0.123 0.000 0.999 74 Q CA 1.990 57.742 55.803 -0.085 0.000 0.857 74 Q CB -0.526 28.120 28.738 -0.153 0.000 0.926 74 Q HN 0.622 nan 8.270 nan 0.000 0.415 75 A N 0.886 123.594 122.820 -0.187 0.000 1.836 75 A HA -0.275 4.046 4.320 0.001 0.000 0.215 75 A C 1.710 179.026 177.584 -0.447 0.000 1.214 75 A CA 2.204 54.050 52.037 -0.319 0.000 0.636 75 A CB -1.136 17.660 19.000 -0.340 0.000 0.847 75 A HN 0.453 nan 8.150 nan 0.000 0.451 76 H N -1.415 117.450 119.070 -0.342 0.000 2.329 76 H HA 0.338 4.894 4.556 0.001 0.000 0.306 76 H C 2.137 177.411 175.328 -0.090 0.000 1.062 76 H CA 1.125 57.036 56.048 -0.229 0.000 1.364 76 H CB -0.129 29.426 29.762 -0.345 0.000 1.409 76 H HN 0.505 nan 8.280 nan 0.000 0.519 77 A N 0.634 123.501 122.820 0.078 0.000 2.252 77 A HA 0.020 4.341 4.320 0.001 0.000 0.207 77 A C 2.003 179.590 177.584 0.004 0.000 1.194 77 A CA 0.107 52.176 52.037 0.053 0.000 0.809 77 A CB -0.835 18.204 19.000 0.066 0.000 0.814 77 A HN 0.378 nan 8.150 nan 0.000 0.482 78 L N -1.118 120.080 121.223 -0.043 0.000 2.034 78 L HA -0.235 4.106 4.340 0.001 0.000 0.217 78 L C 2.751 179.516 176.870 -0.175 0.000 1.077 78 L CA 2.393 57.165 54.840 -0.113 0.000 0.769 78 L CB -0.093 41.829 42.059 -0.228 0.000 0.890 78 L HN 0.467 nan 8.230 nan 0.000 0.435 79 T N -2.484 111.982 114.554 -0.147 0.000 3.034 79 T HA 0.050 4.400 4.350 0.001 0.000 0.248 79 T C 0.655 175.340 174.700 -0.026 0.000 1.040 79 T CA 0.511 62.550 62.100 -0.103 0.000 1.107 79 T CB -0.131 68.678 68.868 -0.099 0.000 0.932 79 T HN 0.417 nan 8.240 nan 0.000 0.474 80 T N 2.254 116.799 114.554 -0.015 0.000 2.884 80 T HA 0.371 4.722 4.350 0.001 0.000 0.298 80 T C 0.005 174.702 174.700 -0.004 0.000 0.998 80 T CA -0.626 61.475 62.100 0.002 0.000 1.124 80 T CB 1.536 70.416 68.868 0.019 0.000 0.931 80 T HN 0.241 nan 8.240 nan 0.000 0.531 81 E N 0.965 121.167 120.200 0.004 0.000 2.408 81 E HA 0.319 4.670 4.350 0.001 0.000 0.259 81 E C 1.214 177.804 176.600 -0.016 0.000 1.110 81 E CA 0.767 57.168 56.400 0.003 0.000 0.929 81 E CB 0.277 29.982 29.700 0.009 0.000 0.971 81 E HN 1.095 nan 8.360 nan 0.000 0.438 82 G N 2.851 111.639 108.800 -0.020 0.000 2.160 82 G HA2 -0.248 3.713 3.960 0.001 0.000 0.244 82 G HA3 -0.248 3.713 3.960 0.001 0.000 0.244 82 G C 0.258 175.103 174.900 -0.091 0.000 1.022 82 G CA 0.496 45.564 45.100 -0.053 0.000 0.741 82 G HN 0.501 nan 8.290 nan 0.000 0.508 83 I N -3.599 116.908 120.570 -0.104 0.000 3.322 83 I HA 0.714 4.884 4.170 0.001 0.000 0.296 83 I C 1.829 177.889 176.117 -0.096 0.000 1.101 83 I CA -0.752 60.384 61.300 -0.273 0.000 1.166 83 I CB 0.010 37.597 38.000 -0.689 0.000 1.475 83 I HN 0.062 nan 8.210 nan 0.000 0.665 84 F N -0.319 119.683 119.950 0.087 0.000 2.993 84 F HA -0.335 4.193 4.527 0.001 0.000 0.323 84 F C 1.600 177.392 175.800 -0.012 0.000 0.708 84 F CA 1.873 59.906 58.000 0.054 0.000 1.007 84 F CB -1.523 37.563 39.000 0.143 0.000 1.432 84 F HN 0.738 nan 8.300 nan 0.000 0.336 85 R N -1.277 119.284 120.500 0.101 0.000 2.635 85 R HA 0.296 4.636 4.340 0.001 0.000 0.241 85 R C 0.548 176.827 176.300 -0.035 0.000 0.941 85 R CA -0.204 55.918 56.100 0.038 0.000 1.014 85 R CB -0.018 30.311 30.300 0.048 0.000 1.517 85 R HN 0.040 nan 8.270 nan 0.000 0.594 86 R N 2.356 122.774 120.500 -0.137 0.000 2.522 86 R HA 0.141 4.481 4.340 0.001 0.000 0.284 86 R C -0.480 175.729 176.300 -0.152 0.000 1.032 86 R CA 0.624 56.538 56.100 -0.311 0.000 1.049 86 R CB 0.687 30.506 30.300 -0.802 0.000 0.956 86 R HN 0.454 nan 8.270 nan 0.000 0.422 87 S N 2.368 118.046 115.700 -0.036 0.000 2.448 87 S HA 0.377 4.847 4.470 0.001 0.000 0.279 87 S C 0.194 174.934 174.600 0.234 0.000 1.195 87 S CA -1.027 57.225 58.200 0.087 0.000 1.051 87 S CB 1.686 64.912 63.200 0.043 0.000 0.948 87 S HN 0.650 nan 8.310 nan 0.000 0.493 88 A N 3.371 126.340 122.820 0.248 0.000 2.425 88 A HA 0.332 4.653 4.320 0.001 0.000 0.249 88 A C 0.711 178.312 177.584 0.027 0.000 1.084 88 A CA -0.623 51.471 52.037 0.095 0.000 0.781 88 A CB -0.220 18.791 19.000 0.019 0.000 1.019 88 A HN 0.945 nan 8.150 nan 0.000 0.490 89 N N 1.611 120.302 118.700 -0.015 0.000 2.386 89 N HA -0.073 4.668 4.740 0.001 0.000 0.273 89 N C 1.311 176.803 175.510 -0.031 0.000 1.331 89 N CA 1.107 54.146 53.050 -0.018 0.000 0.891 89 N CB 0.500 38.971 38.487 -0.026 0.000 1.139 89 N HN 0.708 nan 8.380 nan 0.000 0.487 90 T N 1.598 116.141 114.554 -0.019 0.000 2.833 90 T HA -0.182 4.169 4.350 0.001 0.000 0.269 90 T C 1.331 176.009 174.700 -0.036 0.000 1.054 90 T CA 1.385 63.468 62.100 -0.028 0.000 1.135 90 T CB -0.040 68.817 68.868 -0.019 0.000 0.869 90 T HN 0.499 nan 8.240 nan 0.000 0.466 91 Q N 0.653 120.438 119.800 -0.026 0.000 1.946 91 Q HA 0.090 4.430 4.340 0.001 0.000 0.199 91 Q C 2.641 178.619 176.000 -0.038 0.000 0.979 91 Q CA 1.884 57.673 55.803 -0.023 0.000 0.834 91 Q CB -0.862 27.871 28.738 -0.008 0.000 0.899 91 Q HN 0.446 nan 8.270 nan 0.000 0.431 92 V N -0.078 119.812 119.914 -0.039 0.000 2.252 92 V HA -0.302 3.818 4.120 0.001 0.000 0.249 92 V C 2.256 178.258 176.094 -0.154 0.000 1.056 92 V CA 1.875 64.121 62.300 -0.090 0.000 1.022 92 V CB -1.023 30.749 31.823 -0.085 0.000 0.641 92 V HN 0.211 nan 8.190 nan 0.000 0.445 93 V N -0.112 119.725 119.914 -0.128 0.000 2.278 93 V HA -0.328 3.793 4.120 0.001 0.000 0.251 93 V C 2.579 178.586 176.094 -0.145 0.000 1.062 93 V CA 2.218 64.440 62.300 -0.129 0.000 1.038 93 V CB -0.885 30.882 31.823 -0.093 0.000 0.646 93 V HN 0.473 nan 8.190 nan 0.000 0.447 94 R N -0.701 119.731 120.500 -0.114 0.000 2.285 94 R HA -0.114 4.226 4.340 0.001 0.000 0.213 94 R C 2.148 178.393 176.300 -0.092 0.000 1.068 94 R CA 0.925 56.960 56.100 -0.109 0.000 1.004 94 R CB -0.107 30.150 30.300 -0.072 0.000 0.873 94 R HN 0.668 nan 8.270 nan 0.000 0.467 95 E N -0.181 119.963 120.200 -0.095 0.000 2.057 95 E HA -0.064 4.286 4.350 0.001 0.000 0.190 95 E C 1.968 178.518 176.600 -0.084 0.000 0.969 95 E CA 0.412 56.772 56.400 -0.067 0.000 0.812 95 E CB 0.306 29.982 29.700 -0.039 0.000 0.777 95 E HN -0.039 nan 8.360 nan 0.000 0.455 96 V N 1.525 121.339 119.914 -0.167 0.000 2.250 96 V HA -0.351 3.769 4.120 0.001 0.000 0.250 96 V C 2.268 178.413 176.094 0.083 0.000 1.060 96 V CA 2.119 64.346 62.300 -0.122 0.000 1.030 96 V CB -0.637 31.154 31.823 -0.053 0.000 0.643 96 V HN 0.313 nan 8.190 nan 0.000 0.445 97 Q N -1.080 118.715 119.800 -0.009 0.000 2.291 97 Q HA -0.199 4.142 4.340 0.001 0.000 0.205 97 Q C 2.322 178.379 176.000 0.096 0.000 0.970 97 Q CA 1.206 56.950 55.803 -0.098 0.000 0.876 97 Q CB -0.051 28.320 28.738 -0.612 0.000 0.935 97 Q HN 0.699 nan 8.270 nan 0.000 0.455 98 Q N -0.425 119.403 119.800 0.047 0.000 2.339 98 Q HA -0.022 4.319 4.340 0.001 0.000 0.205 98 Q C 1.555 177.605 176.000 0.082 0.000 0.925 98 Q CA 0.475 56.313 55.803 0.059 0.000 0.898 98 Q CB 0.309 29.056 28.738 0.015 0.000 1.013 98 Q HN 0.074 nan 8.270 nan 0.000 0.504 99 K N -0.554 119.875 120.400 0.048 0.000 2.296 99 K HA -0.098 4.222 4.320 0.001 0.000 0.200 99 K C 1.211 177.784 176.600 -0.045 0.000 1.048 99 K CA 0.761 57.032 56.287 -0.026 0.000 0.966 99 K CB 0.213 32.642 32.500 -0.117 0.000 0.754 99 K HN 0.125 nan 8.250 nan 0.000 0.466 100 Y N 1.187 121.564 120.300 0.128 0.000 2.176 100 Y HA -0.111 4.439 4.550 0.001 0.000 0.291 100 Y C 1.947 177.921 175.900 0.125 0.000 1.122 100 Y CA 1.213 59.401 58.100 0.146 0.000 1.128 100 Y CB -0.221 38.400 38.460 0.267 0.000 1.005 100 Y HN 0.140 nan 8.280 nan 0.000 0.509 101 N N 0.272 119.171 118.700 0.331 0.000 2.137 101 N HA -0.195 4.546 4.740 0.001 0.000 0.190 101 N C 1.636 177.229 175.510 0.139 0.000 1.017 101 N CA 1.915 55.097 53.050 0.220 0.000 0.859 101 N CB -0.586 38.028 38.487 0.212 0.000 1.002 101 N HN 0.494 nan 8.380 nan 0.000 0.428 102 M N -1.458 118.205 119.600 0.106 0.000 2.493 102 M HA 0.334 4.814 4.480 0.001 0.000 0.244 102 M C 0.351 176.676 176.300 0.042 0.000 1.182 102 M CA 0.064 55.401 55.300 0.061 0.000 0.981 102 M CB 0.078 32.704 32.600 0.043 0.000 1.551 102 M HN -0.007 nan 8.290 nan 0.000 0.476 103 G N 2.875 111.711 108.800 0.060 0.000 2.370 103 G HA2 -0.195 3.766 3.960 0.001 0.000 0.293 103 G HA3 -0.195 3.766 3.960 0.001 0.000 0.293 103 G C -0.999 173.898 174.900 -0.005 0.000 0.992 103 G CA 0.326 45.451 45.100 0.040 0.000 1.247 103 G HN 0.606 nan 8.290 nan 0.000 0.505 104 L N 1.939 123.131 121.223 -0.052 0.000 2.388 104 L HA 0.805 5.145 4.340 0.001 0.000 0.264 104 L C -2.069 174.702 176.870 -0.165 0.000 0.998 104 L CA -2.440 52.348 54.840 -0.088 0.000 0.817 104 L CB 2.106 44.124 42.059 -0.067 0.000 1.338 104 L HN 0.046 nan 8.230 nan 0.000 0.414 105 P HA 0.107 nan 4.420 nan 0.000 0.270 105 P C -1.089 176.081 177.300 -0.216 0.000 1.242 105 P CA 0.049 63.057 63.100 -0.153 0.000 0.768 105 P CB 0.691 32.332 31.700 -0.098 0.000 0.820 106 V N 2.340 122.065 119.914 -0.315 0.000 2.293 106 V HA 0.424 4.545 4.120 0.001 0.000 0.275 106 V C 0.520 176.342 176.094 -0.453 0.000 1.021 106 V CA -0.073 61.965 62.300 -0.436 0.000 0.815 106 V CB 0.842 32.181 31.823 -0.806 0.000 1.025 106 V HN 0.679 nan 8.190 nan 0.000 0.448 107 D N 3.646 123.835 120.400 -0.351 0.000 2.471 107 D HA 0.587 5.228 4.640 0.001 0.000 0.245 107 D C -0.077 176.059 176.300 -0.274 0.000 1.116 107 D CA -0.548 53.275 54.000 -0.295 0.000 0.853 107 D CB 1.052 41.772 40.800 -0.134 0.000 1.123 107 D HN 0.459 nan 8.370 nan 0.000 0.540 108 F N 0.425 120.378 119.950 0.005 0.000 2.707 108 F HA 0.293 4.821 4.527 0.001 0.000 0.299 108 F C 2.055 177.744 175.800 -0.185 0.000 1.259 108 F CA 0.786 58.707 58.000 -0.132 0.000 1.437 108 F CB -0.324 38.328 39.000 -0.580 0.000 1.071 108 F HN 0.601 nan 8.300 nan 0.000 0.518 109 D N -0.085 120.333 120.400 0.030 0.000 2.449 109 D HA 0.019 4.659 4.640 0.001 0.000 0.210 109 D C 1.757 178.019 176.300 -0.063 0.000 1.094 109 D CA 0.517 54.545 54.000 0.046 0.000 0.846 109 D CB -0.231 40.653 40.800 0.140 0.000 1.003 109 D HN 0.512 nan 8.370 nan 0.000 0.504 110 Q N -1.469 118.214 119.800 -0.195 0.000 2.384 110 Q HA 0.172 4.512 4.340 0.001 0.000 0.207 110 Q C -0.444 175.284 176.000 -0.454 0.000 0.904 110 Q CA -0.108 55.476 55.803 -0.365 0.000 0.933 110 Q CB -0.149 28.266 28.738 -0.538 0.000 1.077 110 Q HN 0.486 nan 8.270 nan 0.000 0.522 111 Y N 1.222 121.490 120.300 -0.055 0.000 2.326 111 Y HA 0.301 4.851 4.550 0.001 0.000 0.337 111 Y C -0.382 175.492 175.900 -0.044 0.000 1.023 111 Y CA -1.333 56.742 58.100 -0.042 0.000 1.143 111 Y CB 1.224 39.678 38.460 -0.010 0.000 1.183 111 Y HN 0.055 nan 8.280 nan 0.000 0.485 112 N N 2.366 121.132 118.700 0.110 0.000 3.250 112 N HA 0.309 5.050 4.740 0.001 0.000 0.307 112 N C 0.660 176.179 175.510 0.015 0.000 1.355 112 N CA 0.466 53.541 53.050 0.042 0.000 1.192 112 N CB 0.170 38.672 38.487 0.025 0.000 1.478 112 N HN 0.931 nan 8.380 nan 0.000 0.543 113 E N 0.554 120.740 120.200 -0.023 0.000 2.655 113 E HA 0.161 4.511 4.350 0.001 0.000 0.212 113 E C 0.911 177.302 176.600 -0.347 0.000 0.927 113 E CA 0.391 56.695 56.400 -0.160 0.000 1.406 113 E CB -0.448 29.171 29.700 -0.134 0.000 1.385 113 E HN 0.314 nan 8.360 nan 0.000 0.748 114 L N -0.382 120.727 121.223 -0.191 0.000 3.838 114 L HA -0.349 3.992 4.340 0.001 0.000 0.053 114 L C 1.321 178.092 176.870 -0.165 0.000 4.244 114 L CA 2.251 57.008 54.840 -0.139 0.000 0.724 114 L CB -1.303 40.723 42.059 -0.055 0.000 3.466 114 L HN 0.793 nan 8.230 nan 0.000 0.932 115 H N 0.849 119.891 119.070 -0.045 0.000 2.708 115 H HA 0.146 4.703 4.556 0.001 0.000 0.309 115 H C 1.534 176.808 175.328 -0.090 0.000 1.084 115 H CA 0.410 56.415 56.048 -0.072 0.000 1.165 115 H CB 0.120 29.850 29.762 -0.054 0.000 1.388 115 H HN 0.472 nan 8.280 nan 0.000 0.553 116 L N 1.891 122.970 121.223 -0.240 0.000 2.056 116 L HA 0.019 4.360 4.340 0.001 0.000 0.207 116 L C -0.734 175.948 176.870 -0.314 0.000 1.078 116 L CA 1.189 55.895 54.840 -0.223 0.000 0.749 116 L CB -0.704 41.252 42.059 -0.171 0.000 0.901 116 L HN 0.231 nan 8.230 nan 0.000 0.433 117 P HA -0.072 nan 4.420 nan 0.000 0.215 117 P C 1.504 178.720 177.300 -0.140 0.000 1.157 117 P CA 1.786 64.487 63.100 -0.664 0.000 0.859 117 P CB -0.135 31.083 31.700 -0.804 0.000 0.786 118 A N 0.260 123.066 122.820 -0.023 0.000 1.851 118 A HA -0.192 4.129 4.320 0.001 0.000 0.216 118 A C 2.376 180.104 177.584 0.241 0.000 1.195 118 A CA 2.650 54.814 52.037 0.213 0.000 0.622 118 A CB -2.013 16.973 19.000 -0.024 0.000 0.831 118 A HN 0.160 nan 8.150 nan 0.000 0.444 119 V N -0.939 119.056 119.914 0.134 0.000 2.282 119 V HA -0.256 3.865 4.120 0.001 0.000 0.249 119 V C 2.132 178.318 176.094 0.154 0.000 1.057 119 V CA 2.344 64.718 62.300 0.123 0.000 1.032 119 V CB -0.893 30.978 31.823 0.080 0.000 0.645 119 V HN 0.391 nan 8.190 nan 0.000 0.447 120 I N 0.243 120.897 120.570 0.141 0.000 2.226 120 I HA -0.181 3.989 4.170 0.001 0.000 0.245 120 I C 2.583 178.935 176.117 0.392 0.000 1.100 120 I CA 1.951 63.424 61.300 0.287 0.000 1.374 120 I CB -1.378 36.788 38.000 0.277 0.000 1.057 120 I HN 0.476 nan 8.210 nan 0.000 0.413 121 L N 1.052 122.444 121.223 0.282 0.000 1.970 121 L HA -0.288 4.053 4.340 0.001 0.000 0.212 121 L C 2.613 179.705 176.870 0.370 0.000 1.071 121 L CA 1.897 56.925 54.840 0.315 0.000 0.751 121 L CB -0.354 41.925 42.059 0.367 0.000 0.889 121 L HN 0.229 nan 8.230 nan 0.000 0.432 122 K N -0.868 119.704 120.400 0.287 0.000 2.057 122 K HA -0.115 4.206 4.320 0.001 0.000 0.206 122 K C 1.901 178.608 176.600 0.178 0.000 1.050 122 K CA 1.782 58.157 56.287 0.146 0.000 0.935 122 K CB -0.630 31.856 32.500 -0.022 0.000 0.715 122 K HN 0.365 nan 8.250 nan 0.000 0.439 123 T N 1.945 116.633 114.554 0.222 0.000 2.570 123 T HA -0.228 4.122 4.350 0.001 0.000 0.266 123 T C 1.495 176.415 174.700 0.366 0.000 1.071 123 T CA 1.770 64.010 62.100 0.233 0.000 1.172 123 T CB -0.544 68.427 68.868 0.170 0.000 0.864 123 T HN 0.191 nan 8.240 nan 0.000 0.421 124 F N 1.716 121.915 119.950 0.416 0.000 2.032 124 F HA -0.235 4.292 4.527 0.001 0.000 0.297 124 F C 2.166 178.064 175.800 0.164 0.000 1.125 124 F CA 1.496 59.644 58.000 0.245 0.000 1.202 124 F CB -0.813 38.137 39.000 -0.084 0.000 0.958 124 F HN 0.075 nan 8.300 nan 0.000 0.491 125 L N -0.167 121.184 121.223 0.214 0.000 2.021 125 L HA -0.323 4.018 4.340 0.001 0.000 0.215 125 L C 2.635 179.607 176.870 0.170 0.000 1.074 125 L CA 2.026 56.948 54.840 0.137 0.000 0.760 125 L CB -0.686 41.520 42.059 0.245 0.000 0.889 125 L HN 0.191 nan 8.230 nan 0.000 0.433 126 R N -0.139 120.464 120.500 0.172 0.000 2.189 126 R HA -0.120 4.221 4.340 0.001 0.000 0.223 126 R C 1.219 177.554 176.300 0.058 0.000 1.092 126 R CA 0.859 57.028 56.100 0.114 0.000 0.989 126 R CB -0.137 30.130 30.300 -0.055 0.000 0.876 126 R HN 0.472 nan 8.270 nan 0.000 0.457 127 E N 0.718 120.943 120.200 0.043 0.000 2.394 127 E HA 0.099 4.449 4.350 0.001 0.000 0.191 127 E C -0.612 175.952 176.600 -0.060 0.000 1.044 127 E CA -0.148 56.254 56.400 0.003 0.000 0.939 127 E CB 0.286 30.034 29.700 0.081 0.000 1.089 127 E HN 0.204 nan 8.360 nan 0.000 0.456 128 L N 1.298 122.511 121.223 -0.016 0.000 2.264 128 L HA 0.210 4.550 4.340 0.001 0.000 0.289 128 L C -1.504 175.427 176.870 0.103 0.000 1.044 128 L CA -1.965 52.840 54.840 -0.059 0.000 0.807 128 L CB 0.665 42.640 42.059 -0.140 0.000 1.192 128 L HN -0.148 nan 8.230 nan 0.000 0.425 129 P HA -0.274 nan 4.420 nan 0.000 0.218 129 P C 0.150 177.577 177.300 0.213 0.000 1.132 129 P CA 1.445 64.618 63.100 0.122 0.000 0.968 129 P CB 0.158 31.893 31.700 0.059 0.000 0.783 130 E N -0.137 120.121 120.200 0.095 0.000 2.242 130 E HA 0.251 4.602 4.350 0.001 0.000 0.275 130 E C -2.391 173.948 176.600 -0.435 0.000 1.002 130 E CA -2.790 53.544 56.400 -0.111 0.000 0.841 130 E CB 0.935 30.606 29.700 -0.048 0.000 1.109 130 E HN -0.019 nan 8.360 nan 0.000 0.394 131 P HA -0.047 nan 4.420 nan 0.000 0.271 131 P C 0.685 177.594 177.300 -0.652 0.000 1.218 131 P CA -0.239 62.123 63.100 -1.230 0.000 0.780 131 P CB 0.720 31.161 31.700 -2.099 0.000 0.901 132 L N 3.866 124.837 121.223 -0.420 0.000 1.978 132 L HA -0.249 4.091 4.340 0.001 0.000 0.218 132 L C 2.480 179.231 176.870 -0.198 0.000 1.075 132 L CA 2.733 57.449 54.840 -0.206 0.000 0.767 132 L CB -1.727 40.284 42.059 -0.079 0.000 0.890 132 L HN 0.266 nan 8.230 nan 0.000 0.434 133 L N -1.152 119.935 121.223 -0.227 0.000 2.633 133 L HA 0.333 4.673 4.340 0.001 0.000 0.235 133 L C 1.243 177.969 176.870 -0.240 0.000 1.163 133 L CA 1.439 56.168 54.840 -0.185 0.000 0.859 133 L CB -2.739 39.217 42.059 -0.171 0.000 0.973 133 L HN 1.071 nan 8.230 nan 0.000 0.451 134 T N -4.327 110.019 114.554 -0.347 0.000 0.541 134 T HA -0.122 4.229 4.350 0.001 0.000 0.774 134 T C 0.300 174.814 174.700 -0.311 0.000 0.992 134 T CA 0.230 62.144 62.100 -0.310 0.000 4.077 134 T CB -1.741 67.050 68.868 -0.128 0.000 2.303 134 T HN 0.694 nan 8.240 nan 0.000 0.398 135 F N 1.129 121.005 119.950 -0.123 0.000 2.134 135 F HA -0.014 4.513 4.527 0.001 0.000 0.299 135 F C 2.463 178.251 175.800 -0.019 0.000 1.097 135 F CA 1.881 59.828 58.000 -0.088 0.000 1.264 135 F CB -0.132 38.806 39.000 -0.103 0.000 1.001 135 F HN 0.815 nan 8.300 nan 0.000 0.479 136 D N -0.049 120.427 120.400 0.127 0.000 2.239 136 D HA -0.183 4.457 4.640 0.001 0.000 0.202 136 D C 2.074 178.403 176.300 0.049 0.000 0.993 136 D CA 1.160 55.206 54.000 0.076 0.000 0.874 136 D CB -0.257 40.566 40.800 0.037 0.000 0.922 136 D HN 0.258 nan 8.370 nan 0.000 0.464 137 L N -0.461 120.762 121.223 0.001 0.000 2.592 137 L HA 0.029 4.369 4.340 0.001 0.000 0.227 137 L C 1.716 178.548 176.870 -0.064 0.000 1.127 137 L CA 0.081 54.874 54.840 -0.078 0.000 0.884 137 L CB -0.132 41.802 42.059 -0.207 0.000 1.065 137 L HN -0.061 nan 8.230 nan 0.000 0.457 138 Y N 1.673 121.930 120.300 -0.073 0.000 2.069 138 Y HA -0.278 4.272 4.550 0.001 0.000 0.278 138 Y C -0.448 175.441 175.900 -0.018 0.000 1.175 138 Y CA 2.526 60.605 58.100 -0.035 0.000 1.134 138 Y CB -1.236 37.248 38.460 0.039 0.000 0.965 138 Y HN 0.228 nan 8.280 nan 0.000 0.498 139 P HA -0.176 nan 4.420 nan 0.000 0.217 139 P C 1.496 178.792 177.300 -0.006 0.000 1.151 139 P CA 2.077 65.201 63.100 0.039 0.000 0.828 139 P CB -0.282 31.473 31.700 0.091 0.000 0.788 140 H N 0.108 119.137 119.070 -0.068 0.000 2.326 140 H HA -0.030 4.526 4.556 0.001 0.000 0.301 140 H C 1.605 176.869 175.328 -0.106 0.000 1.081 140 H CA 1.379 57.392 56.048 -0.059 0.000 1.334 140 H CB -0.428 29.301 29.762 -0.056 0.000 1.385 140 H HN -0.131 nan 8.280 nan 0.000 0.504 141 V N 0.510 120.308 119.914 -0.193 0.000 2.667 141 V HA -0.132 3.988 4.120 0.001 0.000 0.252 141 V C 2.806 178.771 176.094 -0.216 0.000 1.065 141 V CA 1.101 63.198 62.300 -0.339 0.000 1.083 141 V CB -0.218 31.205 31.823 -0.667 0.000 0.692 141 V HN 0.224 nan 8.190 nan 0.000 0.468 142 V N 0.533 120.285 119.914 -0.271 0.000 2.407 142 V HA 0.032 4.152 4.120 0.001 0.000 0.245 142 V C 2.185 178.214 176.094 -0.107 0.000 1.041 142 V CA 1.934 64.105 62.300 -0.215 0.000 1.040 142 V CB -0.037 31.585 31.823 -0.334 0.000 0.671 142 V HN 0.573 nan 8.190 nan 0.000 0.455 143 G N -1.931 106.808 108.800 -0.101 0.000 3.233 143 G HA2 -0.104 3.857 3.960 0.001 0.000 0.227 143 G HA3 -0.104 3.857 3.960 0.001 0.000 0.227 143 G C 1.134 175.972 174.900 -0.104 0.000 1.175 143 G CA -0.008 45.042 45.100 -0.083 0.000 0.781 143 G HN 0.442 nan 8.290 nan 0.000 0.542 144 F N 1.172 120.954 119.950 -0.279 0.000 2.120 144 F HA -0.016 4.512 4.527 0.001 0.000 0.300 144 F C 1.796 177.447 175.800 -0.248 0.000 1.095 144 F CA 1.079 58.870 58.000 -0.348 0.000 1.249 144 F CB 0.081 38.884 39.000 -0.328 0.000 0.995 144 F HN 0.048 nan 8.300 nan 0.000 0.480 145 L N 0.242 121.262 121.223 -0.338 0.000 2.779 145 L HA 0.061 4.402 4.340 0.001 0.000 0.239 145 L C 0.949 177.673 176.870 -0.244 0.000 1.245 145 L CA 0.403 55.037 54.840 -0.343 0.000 1.064 145 L CB -0.855 41.101 42.059 -0.172 0.000 1.350 145 L HN 0.271 nan 8.230 nan 0.000 0.455 146 N N -0.916 117.636 118.700 -0.247 0.000 2.218 146 N HA 0.183 4.924 4.740 0.001 0.000 0.224 146 N C 0.459 175.875 175.510 -0.156 0.000 1.248 146 N CA -0.275 52.680 53.050 -0.158 0.000 0.875 146 N CB 1.314 39.736 38.487 -0.109 0.000 1.165 146 N HN 0.201 nan 8.380 nan 0.000 0.485 147 I N 1.586 122.030 120.570 -0.210 0.000 2.395 147 I HA 0.168 4.338 4.170 0.001 0.000 0.289 147 I C -0.461 175.542 176.117 -0.191 0.000 1.023 147 I CA -0.607 60.595 61.300 -0.164 0.000 1.350 147 I CB 0.596 38.520 38.000 -0.126 0.000 1.409 147 I HN -0.011 nan 8.210 nan 0.000 0.507 148 D N 6.091 126.421 120.400 -0.117 0.000 2.515 148 D HA -0.140 4.500 4.640 0.001 0.000 0.230 148 D C 0.872 177.102 176.300 -0.117 0.000 1.181 148 D CA 0.379 54.320 54.000 -0.098 0.000 0.875 148 D CB 0.640 41.408 40.800 -0.053 0.000 1.213 148 D HN 0.697 nan 8.370 nan 0.000 0.478 149 E N 0.827 120.972 120.200 -0.092 0.000 2.110 149 E HA -0.209 4.141 4.350 0.001 0.000 0.193 149 E C 1.766 178.365 176.600 -0.002 0.000 0.988 149 E CA 1.342 57.705 56.400 -0.062 0.000 0.804 149 E CB 0.124 29.807 29.700 -0.029 0.000 0.745 149 E HN 0.468 nan 8.360 nan 0.000 0.458 150 S N 0.330 116.032 115.700 0.004 0.000 2.383 150 S HA -0.161 4.310 4.470 0.001 0.000 0.227 150 S C 1.718 176.341 174.600 0.037 0.000 1.026 150 S CA 1.045 59.261 58.200 0.027 0.000 0.981 150 S CB -0.240 62.971 63.200 0.018 0.000 0.818 150 S HN 0.347 nan 8.310 nan 0.000 0.472 151 Q N 0.035 119.848 119.800 0.021 0.000 2.320 151 Q HA 0.271 4.611 4.340 0.001 0.000 0.201 151 Q C 1.819 177.860 176.000 0.069 0.000 0.910 151 Q CA -0.241 55.585 55.803 0.038 0.000 0.946 151 Q CB 0.001 28.753 28.738 0.023 0.000 1.062 151 Q HN 0.537 nan 8.270 nan 0.000 0.503 152 R N 0.438 120.980 120.500 0.070 0.000 2.090 152 R HA -0.016 4.324 4.340 0.001 0.000 0.228 152 R C 2.042 178.526 176.300 0.307 0.000 1.110 152 R CA 0.910 57.089 56.100 0.132 0.000 0.973 152 R CB 0.026 30.281 30.300 -0.075 0.000 0.869 152 R HN 0.089 nan 8.270 nan 0.000 0.440 153 V N 1.778 121.863 119.914 0.285 0.000 2.407 153 V HA -0.096 4.025 4.120 0.001 0.000 0.245 153 V C -1.052 175.138 176.094 0.161 0.000 1.041 153 V CA 1.495 63.953 62.300 0.264 0.000 1.040 153 V CB -0.804 31.134 31.823 0.193 0.000 0.671 153 V HN 0.222 nan 8.190 nan 0.000 0.455 154 P HA -0.141 nan 4.420 nan 0.000 0.215 154 P C 1.647 179.002 177.300 0.092 0.000 1.157 154 P CA 2.165 65.315 63.100 0.082 0.000 0.863 154 P CB -0.132 31.607 31.700 0.065 0.000 0.787 155 A N -0.566 122.339 122.820 0.142 0.000 1.978 155 A HA -0.148 4.172 4.320 0.001 0.000 0.220 155 A C 2.240 179.896 177.584 0.121 0.000 1.170 155 A CA 2.453 54.596 52.037 0.177 0.000 0.636 155 A CB -1.778 17.381 19.000 0.265 0.000 0.810 155 A HN 0.229 nan 8.150 nan 0.000 0.448 156 T N -0.170 114.464 114.554 0.133 0.000 2.939 156 T HA 0.109 4.459 4.350 0.001 0.000 0.254 156 T C 1.830 176.496 174.700 -0.057 0.000 1.041 156 T CA 0.801 62.887 62.100 -0.024 0.000 1.142 156 T CB -0.284 68.661 68.868 0.128 0.000 0.874 156 T HN 0.315 nan 8.240 nan 0.000 0.452 157 L N 1.175 122.391 121.223 -0.011 0.000 1.997 157 L HA -0.248 4.093 4.340 0.001 0.000 0.216 157 L C 2.910 179.753 176.870 -0.046 0.000 1.074 157 L CA 1.721 56.533 54.840 -0.046 0.000 0.763 157 L CB -0.666 41.382 42.059 -0.019 0.000 0.890 157 L HN 0.349 nan 8.230 nan 0.000 0.434 158 Q N -1.217 118.568 119.800 -0.025 0.000 2.181 158 Q HA -0.201 4.140 4.340 0.001 0.000 0.205 158 Q C 2.143 178.118 176.000 -0.042 0.000 0.980 158 Q CA 1.322 57.111 55.803 -0.022 0.000 0.862 158 Q CB -0.073 28.667 28.738 0.004 0.000 0.905 158 Q HN 0.357 nan 8.270 nan 0.000 0.429 159 V N 0.128 119.990 119.914 -0.086 0.000 3.471 159 V HA -0.017 4.104 4.120 0.001 0.000 0.258 159 V C 1.554 177.599 176.094 -0.081 0.000 1.192 159 V CA 0.489 62.718 62.300 -0.118 0.000 1.116 159 V CB 0.167 31.837 31.823 -0.256 0.000 0.792 159 V HN 0.296 nan 8.190 nan 0.000 0.459 160 L N 0.235 121.425 121.223 -0.056 0.000 2.418 160 L HA -0.071 4.269 4.340 0.001 0.000 0.218 160 L C 2.539 179.463 176.870 0.090 0.000 1.125 160 L CA 1.171 56.037 54.840 0.043 0.000 0.835 160 L CB -0.354 41.703 42.059 -0.004 0.000 0.953 160 L HN 0.480 nan 8.230 nan 0.000 0.454 161 Q N -0.267 119.530 119.800 -0.004 0.000 2.083 161 Q HA -0.178 4.163 4.340 0.001 0.000 0.198 161 Q C 1.770 177.758 176.000 -0.020 0.000 0.969 161 Q CA 1.926 57.701 55.803 -0.047 0.000 0.838 161 Q CB -0.424 28.278 28.738 -0.061 0.000 0.900 161 Q HN 0.233 nan 8.270 nan 0.000 0.436 162 T N 1.644 116.192 114.554 -0.009 0.000 2.929 162 T HA 0.041 4.391 4.350 0.001 0.000 0.271 162 T C 0.766 175.475 174.700 0.015 0.000 1.085 162 T CA 0.349 62.448 62.100 -0.002 0.000 1.125 162 T CB -0.240 68.624 68.868 -0.008 0.000 0.874 162 T HN 0.193 nan 8.240 nan 0.000 0.494 163 L N 2.693 123.940 121.223 0.041 0.000 2.455 163 L HA 0.162 4.502 4.340 0.001 0.000 0.272 163 L C -1.796 175.115 176.870 0.067 0.000 1.174 163 L CA -1.864 53.018 54.840 0.071 0.000 0.869 163 L CB 0.123 42.270 42.059 0.147 0.000 1.130 163 L HN 0.034 nan 8.230 nan 0.000 0.474 164 P HA -0.098 nan 4.420 nan 0.000 0.271 164 P C 0.392 177.738 177.300 0.076 0.000 1.228 164 P CA -0.118 63.010 63.100 0.047 0.000 0.797 164 P CB 0.601 32.326 31.700 0.042 0.000 0.914 165 E N 0.304 120.537 120.200 0.054 0.000 2.150 165 E HA -0.187 4.164 4.350 0.001 0.000 0.193 165 E C 1.503 178.177 176.600 0.123 0.000 0.985 165 E CA 1.486 57.926 56.400 0.068 0.000 0.814 165 E CB -0.485 29.233 29.700 0.031 0.000 0.752 165 E HN 0.323 nan 8.360 nan 0.000 0.466 166 E N 0.403 120.661 120.200 0.096 0.000 2.005 166 E HA -0.170 4.181 4.350 0.001 0.000 0.198 166 E C 1.879 178.538 176.600 0.098 0.000 1.010 166 E CA 1.808 58.257 56.400 0.082 0.000 0.825 166 E CB -0.586 29.150 29.700 0.060 0.000 0.769 166 E HN 0.330 nan 8.360 nan 0.000 0.456 167 N N -0.892 117.866 118.700 0.097 0.000 2.069 167 N HA -0.205 4.535 4.740 0.001 0.000 0.191 167 N C 1.720 177.317 175.510 0.144 0.000 1.031 167 N CA 1.319 54.423 53.050 0.090 0.000 0.852 167 N CB -0.341 38.177 38.487 0.052 0.000 1.018 167 N HN 0.153 nan 8.380 nan 0.000 0.423 168 Y N 1.485 121.841 120.300 0.093 0.000 2.128 168 Y HA -0.228 4.323 4.550 0.001 0.000 0.284 168 Y C 2.141 178.136 175.900 0.158 0.000 1.154 168 Y CA 1.501 59.697 58.100 0.161 0.000 1.149 168 Y CB -0.081 38.467 38.460 0.146 0.000 0.976 168 Y HN 0.070 nan 8.280 nan 0.000 0.505 169 Q N -0.526 119.460 119.800 0.311 0.000 2.083 169 Q HA -0.114 4.227 4.340 0.001 0.000 0.198 169 Q C 2.596 178.669 176.000 0.122 0.000 0.969 169 Q CA 1.456 57.394 55.803 0.225 0.000 0.838 169 Q CB -1.086 27.747 28.738 0.159 0.000 0.900 169 Q HN 0.435 nan 8.270 nan 0.000 0.436 170 V N 1.223 121.193 119.914 0.094 0.000 2.255 170 V HA -0.238 3.883 4.120 0.001 0.000 0.247 170 V C 2.312 178.461 176.094 0.092 0.000 1.051 170 V CA 1.359 63.729 62.300 0.118 0.000 1.018 170 V CB -0.627 31.263 31.823 0.112 0.000 0.641 170 V HN 0.260 nan 8.190 nan 0.000 0.445 171 L N 0.392 121.613 121.223 -0.002 0.000 1.978 171 L HA -0.252 4.089 4.340 0.001 0.000 0.218 171 L C 2.637 179.256 176.870 -0.419 0.000 1.075 171 L CA 2.690 57.435 54.840 -0.160 0.000 0.767 171 L CB -1.284 40.719 42.059 -0.093 0.000 0.890 171 L HN 0.387 nan 8.230 nan 0.000 0.434 172 R N -1.592 118.634 120.500 -0.456 0.000 2.080 172 R HA -0.254 4.086 4.340 0.001 0.000 0.236 172 R C 2.442 178.602 176.300 -0.233 0.000 1.137 172 R CA 2.050 57.819 56.100 -0.552 0.000 0.943 172 R CB -0.753 29.486 30.300 -0.101 0.000 0.846 172 R HN 0.286 nan 8.270 nan 0.000 0.431 173 F N 1.097 120.944 119.950 -0.173 0.000 2.025 173 F HA -0.258 4.270 4.527 0.001 0.000 0.297 173 F C 2.050 177.806 175.800 -0.074 0.000 1.132 173 F CA 2.021 59.971 58.000 -0.082 0.000 1.191 173 F CB -0.651 38.333 39.000 -0.027 0.000 0.963 173 F HN 0.143 nan 8.300 nan 0.000 0.481 174 L N 0.015 121.280 121.223 0.070 0.000 2.131 174 L HA -0.176 4.165 4.340 0.001 0.000 0.210 174 L C 2.178 178.924 176.870 -0.207 0.000 1.092 174 L CA 2.344 57.182 54.840 -0.003 0.000 0.759 174 L CB -0.978 41.128 42.059 0.078 0.000 0.903 174 L HN 0.292 nan 8.230 nan 0.000 0.435 175 T N -0.334 114.036 114.554 -0.306 0.000 2.708 175 T HA -0.144 4.206 4.350 0.001 0.000 0.266 175 T C 1.960 176.451 174.700 -0.349 0.000 1.037 175 T CA 1.248 63.096 62.100 -0.420 0.000 1.146 175 T CB -0.657 67.801 68.868 -0.683 0.000 0.865 175 T HN 0.516 nan 8.240 nan 0.000 0.435 176 A N 1.670 124.306 122.820 -0.307 0.000 1.883 176 A HA -0.073 4.247 4.320 0.001 0.000 0.217 176 A C 2.051 179.544 177.584 -0.151 0.000 1.186 176 A CA 1.724 53.636 52.037 -0.208 0.000 0.624 176 A CB -1.063 17.835 19.000 -0.171 0.000 0.822 176 A HN 0.482 nan 8.150 nan 0.000 0.444 177 F N 0.876 120.630 119.950 -0.327 0.000 2.134 177 F HA -0.114 4.414 4.527 0.001 0.000 0.299 177 F C 1.756 177.438 175.800 -0.196 0.000 1.097 177 F CA 1.666 59.505 58.000 -0.267 0.000 1.264 177 F CB -0.535 38.273 39.000 -0.319 0.000 1.001 177 F HN 0.130 nan 8.300 nan 0.000 0.479 178 L N -0.248 120.589 121.223 -0.644 0.000 2.201 178 L HA -0.159 4.181 4.340 0.001 0.000 0.212 178 L C 2.235 178.878 176.870 -0.378 0.000 1.105 178 L CA 0.679 55.109 54.840 -0.682 0.000 0.775 178 L CB -0.831 40.745 42.059 -0.806 0.000 0.913 178 L HN 0.049 nan 8.230 nan 0.000 0.440 179 V N 0.173 119.924 119.914 -0.273 0.000 2.626 179 V HA -0.260 3.861 4.120 0.001 0.000 0.252 179 V C 2.477 178.503 176.094 -0.113 0.000 1.067 179 V CA 1.843 64.037 62.300 -0.176 0.000 1.081 179 V CB -0.685 31.045 31.823 -0.155 0.000 0.686 179 V HN 0.631 nan 8.190 nan 0.000 0.468 180 Q N 0.096 119.848 119.800 -0.081 0.000 2.245 180 Q HA -0.053 4.288 4.340 0.001 0.000 0.201 180 Q C 2.047 178.125 176.000 0.130 0.000 0.955 180 Q CA 1.534 57.355 55.803 0.030 0.000 0.870 180 Q CB -0.091 28.684 28.738 0.062 0.000 0.945 180 Q HN 0.570 nan 8.270 nan 0.000 0.461 181 I N 0.738 121.314 120.570 0.010 0.000 2.296 181 I HA -0.165 4.006 4.170 0.001 0.000 0.242 181 I C 2.571 178.729 176.117 0.068 0.000 1.087 181 I CA 1.029 62.367 61.300 0.062 0.000 1.393 181 I CB -0.861 37.133 38.000 -0.010 0.000 1.093 181 I HN 0.351 nan 8.210 nan 0.000 0.421 182 S N 1.702 117.384 115.700 -0.030 0.000 2.400 182 S HA -0.289 4.181 4.470 0.001 0.000 0.234 182 S C 2.140 176.696 174.600 -0.073 0.000 1.049 182 S CA 1.799 59.967 58.200 -0.053 0.000 1.039 182 S CB -0.322 62.822 63.200 -0.093 0.000 0.856 182 S HN 0.486 nan 8.310 nan 0.000 0.465 183 A N -0.228 122.520 122.820 -0.120 0.000 2.125 183 A HA -0.006 4.314 4.320 0.001 0.000 0.219 183 A C 1.194 178.502 177.584 -0.460 0.000 1.156 183 A CA 1.497 53.359 52.037 -0.292 0.000 0.671 183 A CB -0.607 18.160 19.000 -0.388 0.000 0.794 183 A HN 0.836 nan 8.150 nan 0.000 0.459 184 H N -1.205 117.851 119.070 -0.023 0.000 2.505 184 H HA 0.211 4.768 4.556 0.001 0.000 0.260 184 H C 1.413 176.737 175.328 -0.007 0.000 1.168 184 H CA 0.368 56.408 56.048 -0.013 0.000 0.945 184 H CB 0.509 30.266 29.762 -0.008 0.000 1.800 184 H HN 0.482 nan 8.280 nan 0.000 0.586 185 S N -0.990 114.730 115.700 0.033 0.000 2.522 185 S HA -0.113 4.357 4.470 0.001 0.000 0.227 185 S C 1.408 176.025 174.600 0.028 0.000 0.986 185 S CA 0.506 58.725 58.200 0.031 0.000 0.929 185 S CB 0.231 63.435 63.200 0.006 0.000 0.769 185 S HN 0.422 nan 8.310 nan 0.000 0.529 186 D N 2.180 122.595 120.400 0.024 0.000 2.178 186 D HA -0.122 4.518 4.640 0.001 0.000 0.201 186 D C 2.243 178.562 176.300 0.032 0.000 0.980 186 D CA 1.360 55.374 54.000 0.022 0.000 0.842 186 D CB 0.025 40.833 40.800 0.014 0.000 0.948 186 D HN 0.724 nan 8.370 nan 0.000 0.472 187 Q N 1.330 121.159 119.800 0.048 0.000 2.080 187 Q HA -0.077 4.263 4.340 0.001 0.000 0.195 187 Q C 1.746 177.768 176.000 0.037 0.000 0.989 187 Q CA 0.772 56.601 55.803 0.044 0.000 0.838 187 Q CB -1.055 27.713 28.738 0.050 0.000 0.915 187 Q HN 0.187 nan 8.270 nan 0.000 0.482 188 N N 0.580 119.308 118.700 0.046 0.000 2.396 188 N HA -0.118 4.622 4.740 0.001 0.000 0.180 188 N C 0.569 176.107 175.510 0.047 0.000 1.028 188 N CA 1.165 54.239 53.050 0.041 0.000 0.893 188 N CB 0.092 38.603 38.487 0.040 0.000 0.967 188 N HN 0.356 nan 8.380 nan 0.000 0.440 189 K N -2.592 117.837 120.400 0.047 0.000 3.615 189 K HA -0.115 4.205 4.320 0.001 0.000 0.264 189 K C -0.713 175.917 176.600 0.049 0.000 1.090 189 K CA 0.940 57.253 56.287 0.042 0.000 1.058 189 K CB -1.269 31.254 32.500 0.038 0.000 1.304 189 K HN 0.224 nan 8.250 nan 0.000 0.513 190 M N 2.611 122.252 119.600 0.069 0.000 3.070 190 M HA 0.075 4.556 4.480 0.001 0.000 0.275 190 M C 0.460 176.782 176.300 0.038 0.000 1.510 190 M CA 1.031 56.382 55.300 0.085 0.000 1.608 190 M CB -0.784 31.908 32.600 0.152 0.000 1.266 190 M HN -0.026 nan 8.290 nan 0.000 0.514 191 T N 1.475 116.044 114.554 0.024 0.000 2.754 191 T HA 0.187 4.538 4.350 0.001 0.000 0.286 191 T C 1.713 176.406 174.700 -0.012 0.000 0.997 191 T CA -0.528 61.571 62.100 -0.002 0.000 0.982 191 T CB 0.646 69.516 68.868 0.003 0.000 1.027 191 T HN 0.505 nan 8.240 nan 0.000 0.529 192 N N 0.979 119.660 118.700 -0.032 0.000 2.149 192 N HA -0.142 4.598 4.740 0.001 0.000 0.188 192 N C 2.227 177.733 175.510 -0.006 0.000 1.019 192 N CA 1.854 54.877 53.050 -0.045 0.000 0.857 192 N CB -0.682 37.768 38.487 -0.062 0.000 0.997 192 N HN 0.786 nan 8.380 nan 0.000 0.426 193 T N 0.242 114.803 114.554 0.013 0.000 2.569 193 T HA -0.145 4.205 4.350 0.001 0.000 0.263 193 T C 1.703 176.429 174.700 0.044 0.000 1.074 193 T CA 1.137 63.258 62.100 0.034 0.000 1.176 193 T CB -0.664 68.224 68.868 0.033 0.000 0.863 193 T HN 0.144 nan 8.240 nan 0.000 0.410 194 N N 1.234 119.960 118.700 0.044 0.000 2.091 194 N HA -0.089 4.651 4.740 0.001 0.000 0.193 194 N C 2.032 177.593 175.510 0.086 0.000 1.021 194 N CA 1.720 54.807 53.050 0.062 0.000 0.862 194 N CB -0.367 38.156 38.487 0.060 0.000 1.018 194 N HN 0.433 nan 8.380 nan 0.000 0.429 195 L N 0.741 122.012 121.223 0.080 0.000 2.027 195 L HA -0.093 4.247 4.340 0.001 0.000 0.206 195 L C 2.586 179.560 176.870 0.173 0.000 1.074 195 L CA 0.896 55.804 54.840 0.114 0.000 0.745 195 L CB -0.477 41.547 42.059 -0.058 0.000 0.898 195 L HN 0.109 nan 8.230 nan 0.000 0.433 196 A N 0.037 122.914 122.820 0.095 0.000 1.978 196 A HA -0.155 4.166 4.320 0.001 0.000 0.220 196 A C 2.081 179.732 177.584 0.113 0.000 1.170 196 A CA 1.839 53.944 52.037 0.113 0.000 0.636 196 A CB -0.854 18.196 19.000 0.082 0.000 0.810 196 A HN 0.329 nan 8.150 nan 0.000 0.448 197 V N -2.284 117.684 119.914 0.089 0.000 3.444 197 V HA -0.030 4.091 4.120 0.001 0.000 0.271 197 V C 1.752 177.873 176.094 0.045 0.000 1.188 197 V CA 1.318 63.658 62.300 0.068 0.000 1.168 197 V CB -0.585 31.272 31.823 0.056 0.000 0.810 197 V HN 0.241 nan 8.190 nan 0.000 0.500 198 V N -1.984 117.959 119.914 0.048 0.000 3.570 198 V HA 0.282 4.402 4.120 0.001 0.000 0.257 198 V C 1.631 177.527 176.094 -0.329 0.000 1.272 198 V CA 0.859 63.103 62.300 -0.094 0.000 1.079 198 V CB 0.263 32.057 31.823 -0.048 0.000 0.829 198 V HN 0.462 nan 8.190 nan 0.000 0.454 199 F N 0.504 120.416 119.950 -0.063 0.000 2.653 199 F HA 0.335 4.862 4.527 0.001 0.000 0.288 199 F C 2.267 178.075 175.800 0.014 0.000 1.121 199 F CA 0.859 58.818 58.000 -0.067 0.000 1.384 199 F CB -0.295 38.616 39.000 -0.148 0.000 1.115 199 F HN 0.147 nan 8.300 nan 0.000 0.599 200 G N 1.998 110.895 108.800 0.162 0.000 2.459 200 G HA2 -0.214 3.746 3.960 0.001 0.000 0.217 200 G HA3 -0.214 3.746 3.960 0.001 0.000 0.217 200 G C -0.549 174.435 174.900 0.140 0.000 1.183 200 G CA 0.928 46.120 45.100 0.152 0.000 0.776 200 G HN 0.183 nan 8.290 nan 0.000 0.552 201 P HA -0.129 nan 4.420 nan 0.000 0.215 201 P C 1.251 178.703 177.300 0.253 0.000 1.153 201 P CA 1.114 64.297 63.100 0.139 0.000 0.853 201 P CB -0.102 31.637 31.700 0.064 0.000 0.788 202 N N 0.021 118.837 118.700 0.192 0.000 2.120 202 N HA -0.109 4.631 4.740 0.001 0.000 0.188 202 N C 1.843 177.508 175.510 0.259 0.000 1.024 202 N CA 0.682 53.876 53.050 0.241 0.000 0.852 202 N CB -1.040 37.483 38.487 0.060 0.000 1.003 202 N HN 0.123 nan 8.380 nan 0.000 0.424 203 L N 0.067 121.388 121.223 0.163 0.000 2.027 203 L HA 0.070 4.410 4.340 0.001 0.000 0.206 203 L C 0.307 177.082 176.870 -0.158 0.000 1.074 203 L CA 1.196 56.065 54.840 0.047 0.000 0.745 203 L CB -0.250 41.873 42.059 0.107 0.000 0.898 203 L HN 0.103 nan 8.230 nan 0.000 0.433 204 L N -1.309 119.873 121.223 -0.069 0.000 2.465 204 L HA 0.447 4.787 4.340 0.001 0.000 0.257 204 L C -1.664 175.290 176.870 0.140 0.000 0.988 204 L CA -0.427 54.286 54.840 -0.211 0.000 0.827 204 L CB 2.072 44.033 42.059 -0.164 0.000 1.397 204 L HN 0.254 nan 8.230 nan 0.000 0.410 205 W N 2.694 124.020 121.300 0.043 0.000 3.074 205 W HA 0.916 5.576 4.660 0.001 0.000 0.332 205 W C -1.057 175.610 176.519 0.248 0.000 1.253 205 W CA -0.735 56.689 57.345 0.132 0.000 1.180 205 W CB 0.299 29.800 29.460 0.069 0.000 1.445 205 W HN 0.809 nan 8.180 nan 0.000 0.573 206 A N 1.428 124.537 122.820 0.481 0.000 2.249 206 A HA 0.560 4.881 4.320 0.001 0.000 0.281 206 A C -0.097 177.686 177.584 0.333 0.000 1.127 206 A CA -0.866 51.293 52.037 0.204 0.000 0.833 206 A CB 0.191 19.216 19.000 0.041 0.000 1.140 206 A HN 0.580 nan 8.150 nan 0.000 0.502 207 K N 1.190 121.594 120.400 0.007 0.000 2.278 207 K HA 0.218 4.538 4.320 0.001 0.000 0.289 207 K C -0.500 176.105 176.600 0.008 0.000 1.080 207 K CA -0.007 56.229 56.287 -0.085 0.000 0.934 207 K CB -0.027 32.285 32.500 -0.314 0.000 1.093 207 K HN 0.681 nan 8.250 nan 0.000 0.459 208 D N 0.932 121.390 120.400 0.097 0.000 3.899 208 D HA -0.337 4.303 4.640 0.001 0.000 0.146 208 D C 0.703 177.027 176.300 0.040 0.000 0.820 208 D CA 2.033 56.062 54.000 0.048 0.000 1.056 208 D CB -1.042 39.764 40.800 0.009 0.000 0.474 208 D HN 0.622 nan 8.370 nan 0.000 0.457 209 A N 0.192 123.019 122.820 0.011 0.000 2.250 209 A HA 0.432 4.752 4.320 0.001 0.000 0.284 209 A C 1.623 179.221 177.584 0.024 0.000 1.269 209 A CA 2.943 54.987 52.037 0.012 0.000 0.834 209 A CB -0.467 18.532 19.000 -0.002 0.000 1.146 209 A HN 1.821 nan 8.150 nan 0.000 0.509 210 A N -2.314 120.521 122.820 0.025 0.000 2.826 210 A HA -0.220 4.101 4.320 0.001 0.000 0.216 210 A C 1.656 179.274 177.584 0.057 0.000 0.684 210 A CA 1.569 53.631 52.037 0.041 0.000 1.579 210 A CB -2.915 16.119 19.000 0.056 0.000 1.169 210 A HN 2.314 nan 8.150 nan 0.000 0.672 211 I N -1.766 118.842 120.570 0.062 0.000 4.454 211 I HA -0.366 3.804 4.170 0.001 0.000 0.102 211 I C 1.429 177.577 176.117 0.052 0.000 0.675 211 I CA 3.016 64.352 61.300 0.061 0.000 0.697 211 I CB -2.571 35.450 38.000 0.035 0.000 0.581 211 I HN 1.605 nan 8.210 nan 0.000 0.219 212 T N 0.975 115.550 114.554 0.035 0.000 0.543 212 T HA -0.257 4.094 4.350 0.001 0.000 0.774 212 T C 0.656 175.375 174.700 0.032 0.000 0.992 212 T CA 1.659 63.777 62.100 0.030 0.000 4.076 212 T CB -1.143 67.745 68.868 0.033 0.000 2.302 212 T HN 0.618 nan 8.240 nan 0.000 0.398 213 L N -0.244 120.997 121.223 0.029 0.000 2.610 213 L HA 0.142 4.483 4.340 0.001 0.000 0.232 213 L C 2.417 179.308 176.870 0.036 0.000 1.149 213 L CA 1.007 55.865 54.840 0.029 0.000 0.872 213 L CB -0.689 41.383 42.059 0.023 0.000 0.992 213 L HN 0.447 nan 8.230 nan 0.000 0.447 214 K N 1.518 121.945 120.400 0.044 0.000 2.025 214 K HA 0.052 4.372 4.320 0.001 0.000 0.207 214 K C 1.296 177.938 176.600 0.070 0.000 1.049 214 K CA 0.866 57.187 56.287 0.057 0.000 0.933 214 K CB -0.139 32.403 32.500 0.070 0.000 0.714 214 K HN 0.358 nan 8.250 nan 0.000 0.438 215 A N 1.071 123.935 122.820 0.074 0.000 2.406 215 A HA 0.393 4.714 4.320 0.001 0.000 0.243 215 A C 0.298 177.925 177.584 0.071 0.000 1.082 215 A CA -0.122 51.969 52.037 0.089 0.000 0.786 215 A CB -0.217 18.836 19.000 0.087 0.000 1.029 215 A HN 0.308 nan 8.150 nan 0.000 0.495 216 I N -2.370 118.247 120.570 0.080 0.000 1.556 216 I HA -0.318 3.853 4.170 0.001 0.000 0.310 216 I C 1.282 177.436 176.117 0.062 0.000 3.209 216 I CA 0.452 61.794 61.300 0.070 0.000 1.061 216 I CB -1.321 36.713 38.000 0.056 0.000 2.593 216 I HN 0.809 nan 8.210 nan 0.000 0.697 217 N N 0.415 119.149 118.700 0.058 0.000 2.861 217 N HA -0.251 4.490 4.740 0.001 0.000 0.170 217 N C -1.298 174.250 175.510 0.063 0.000 0.168 217 N CA 3.059 56.143 53.050 0.057 0.000 2.375 217 N CB -1.861 36.652 38.487 0.043 0.000 1.063 217 N HN 0.606 nan 8.380 nan 0.000 0.518 218 P HA 0.073 nan 4.420 nan 0.000 0.230 218 P C 1.462 178.792 177.300 0.050 0.000 1.158 218 P CA 0.872 63.994 63.100 0.035 0.000 0.769 218 P CB 0.034 31.721 31.700 -0.022 0.000 0.807 219 I N -1.348 119.253 120.570 0.052 0.000 2.867 219 I HA -0.045 4.126 4.170 0.001 0.000 0.265 219 I C 1.805 178.016 176.117 0.156 0.000 1.162 219 I CA 0.457 61.799 61.300 0.070 0.000 1.471 219 I CB -0.231 37.791 38.000 0.038 0.000 1.123 219 I HN -0.126 nan 8.210 nan 0.000 0.440 220 N N 0.663 119.443 118.700 0.133 0.000 2.142 220 N HA -0.125 4.616 4.740 0.001 0.000 0.186 220 N C 1.802 177.408 175.510 0.160 0.000 1.023 220 N CA 1.751 54.883 53.050 0.137 0.000 0.852 220 N CB -0.480 38.068 38.487 0.101 0.000 0.998 220 N HN 0.249 nan 8.380 nan 0.000 0.424 221 T N 0.707 115.364 114.554 0.173 0.000 2.746 221 T HA -0.110 4.241 4.350 0.001 0.000 0.267 221 T C 1.705 176.561 174.700 0.261 0.000 1.039 221 T CA 0.762 62.980 62.100 0.197 0.000 1.142 221 T CB -0.479 68.505 68.868 0.193 0.000 0.866 221 T HN 0.212 nan 8.240 nan 0.000 0.444 222 F N 2.190 122.213 119.950 0.122 0.000 2.075 222 F HA -0.152 4.376 4.527 0.001 0.000 0.297 222 F C 2.452 178.307 175.800 0.092 0.000 1.113 222 F CA 1.440 59.455 58.000 0.025 0.000 1.218 222 F CB -0.783 38.160 39.000 -0.093 0.000 0.984 222 F HN 0.029 nan 8.300 nan 0.000 0.472 223 T N 0.563 115.280 114.554 0.272 0.000 2.929 223 T HA -0.198 4.153 4.350 0.001 0.000 0.271 223 T C 1.942 176.668 174.700 0.044 0.000 1.085 223 T CA 1.468 63.666 62.100 0.164 0.000 1.125 223 T CB -0.312 68.680 68.868 0.206 0.000 0.874 223 T HN 0.308 nan 8.240 nan 0.000 0.494 224 K N 0.062 120.508 120.400 0.076 0.000 2.262 224 K HA 0.052 4.372 4.320 0.001 0.000 0.200 224 K C 1.932 178.570 176.600 0.063 0.000 1.049 224 K CA 0.344 56.667 56.287 0.061 0.000 0.979 224 K CB -0.206 32.351 32.500 0.094 0.000 0.773 224 K HN 0.310 nan 8.250 nan 0.000 0.474 225 F N 2.077 121.972 119.950 -0.091 0.000 2.171 225 F HA -0.111 4.416 4.527 0.001 0.000 0.300 225 F C 1.582 177.299 175.800 -0.139 0.000 1.090 225 F CA 1.295 59.227 58.000 -0.114 0.000 1.293 225 F CB 0.042 38.922 39.000 -0.199 0.000 1.013 225 F HN -0.064 nan 8.300 nan 0.000 0.486 226 L N -0.464 120.641 121.223 -0.197 0.000 2.156 226 L HA -0.185 4.156 4.340 0.001 0.000 0.208 226 L C 2.302 179.097 176.870 -0.126 0.000 1.095 226 L CA 0.699 55.446 54.840 -0.156 0.000 0.770 226 L CB -0.704 41.284 42.059 -0.118 0.000 0.914 226 L HN 0.200 nan 8.230 nan 0.000 0.439 227 L N -0.536 120.608 121.223 -0.133 0.000 2.131 227 L HA -0.110 4.230 4.340 0.001 0.000 0.206 227 L C 2.079 178.867 176.870 -0.137 0.000 1.087 227 L CA 0.867 55.621 54.840 -0.143 0.000 0.767 227 L CB -0.521 41.447 42.059 -0.151 0.000 0.917 227 L HN 0.267 nan 8.230 nan 0.000 0.441 228 D N -0.775 119.553 120.400 -0.120 0.000 2.103 228 D HA -0.098 4.542 4.640 0.001 0.000 0.199 228 D C 0.680 176.768 176.300 -0.353 0.000 0.978 228 D CA 1.358 55.249 54.000 -0.182 0.000 0.829 228 D CB -0.123 40.638 40.800 -0.064 0.000 0.981 228 D HN 0.360 nan 8.370 nan 0.000 0.464 229 H N 0.471 119.319 119.070 -0.371 0.000 2.369 229 H HA 0.271 4.827 4.556 0.001 0.000 0.228 229 H C 1.045 176.268 175.328 -0.175 0.000 1.548 229 H CA -0.318 55.533 56.048 -0.328 0.000 1.275 229 H CB 0.698 30.141 29.762 -0.532 0.000 1.549 229 H HN -0.069 nan 8.280 nan 0.000 0.542 230 Q N 1.282 121.072 119.800 -0.017 0.000 2.134 230 Q HA 0.011 4.352 4.340 0.001 0.000 0.195 230 Q C 2.130 178.229 176.000 0.165 0.000 0.958 230 Q CA 1.191 57.032 55.803 0.063 0.000 0.840 230 Q CB 0.039 28.742 28.738 -0.057 0.000 0.918 230 Q HN 0.763 nan 8.270 nan 0.000 0.467 231 G N 0.604 109.440 108.800 0.061 0.000 2.471 231 G HA2 -0.207 3.753 3.960 0.001 0.000 0.219 231 G HA3 -0.207 3.753 3.960 0.001 0.000 0.219 231 G C 1.008 175.951 174.900 0.071 0.000 1.125 231 G CA 0.661 45.799 45.100 0.064 0.000 0.775 231 G HN 0.442 nan 8.290 nan 0.000 0.548 232 E N -0.209 120.025 120.200 0.056 0.000 2.276 232 E HA 0.153 4.503 4.350 0.001 0.000 0.193 232 E C 2.153 178.754 176.600 0.002 0.000 0.983 232 E CA 0.040 56.463 56.400 0.039 0.000 0.861 232 E CB 0.047 29.779 29.700 0.052 0.000 0.817 232 E HN 0.401 nan 8.360 nan 0.000 0.485 233 L N -0.371 120.836 121.223 -0.028 0.000 2.416 233 L HA 0.215 4.556 4.340 0.001 0.000 0.216 233 L C 0.278 176.807 176.870 -0.568 0.000 1.098 233 L CA 0.234 54.875 54.840 -0.332 0.000 0.840 233 L CB 0.071 41.846 42.059 -0.472 0.000 0.981 233 L HN -0.030 nan 8.230 nan 0.000 0.462 234 F N 0.000 119.985 119.950 0.058 0.000 2.286 234 F HA 0.000 4.527 4.527 0.001 0.000 0.279 234 F CA 0.000 58.060 58.000 0.100 0.000 1.383 234 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 234 F HN 0.000 nan 8.300 nan 0.000 0.574