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 3jyu_1_A DATA FIRST_RESID 9 DATA SEQUENCE SRERPDVETQ KTELGALXGT TLQRGAQWYL IDSRWFKQWK KYVGFDSWDX DATA SEQUENCE YNVGEHNLFP GPIDNSGLFS DPESQTLKEH LIDELDYVLV PAEAWNKLLN DATA SEQUENCE WYGCVEGQQP IVRKVVEHGL FVKHCKVEVY LLELKLCENS DPTNVLSCHF DATA SEQUENCE SKADTIATIE KEXRKLFNIP AERETRLWNK YXSNTYEQLS KLDNTIQDAG DATA SEQUENCE LYQGQVLVIE PQNEDGTWPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.612 174.600 0.019 0.000 1.055 9 S CA 0.000 58.209 58.200 0.014 0.000 1.107 9 S CB 0.000 63.208 63.200 0.013 0.000 0.593 10 R N 3.185 123.700 120.500 0.025 0.000 2.265 10 R HA 0.492 4.831 4.340 -0.002 0.000 0.328 10 R C -0.810 175.514 176.300 0.041 0.000 0.969 10 R CA -0.177 55.944 56.100 0.035 0.000 0.832 10 R CB 0.704 31.029 30.300 0.042 0.000 1.139 10 R HN 0.229 nan 8.270 nan 0.000 0.457 11 E N 4.468 124.706 120.200 0.064 0.000 2.109 11 E HA 0.251 4.600 4.350 -0.002 0.000 0.278 11 E C -1.027 175.650 176.600 0.128 0.000 0.954 11 E CA -0.617 55.831 56.400 0.080 0.000 0.779 11 E CB 0.705 30.461 29.700 0.093 0.000 1.093 11 E HN 0.492 nan 8.360 nan 0.000 0.401 12 R N 5.615 126.131 120.500 0.026 0.000 2.514 12 R HA 0.407 4.746 4.340 -0.002 0.000 0.296 12 R C -2.489 173.700 176.300 -0.184 0.000 1.012 12 R CA -1.545 54.483 56.100 -0.119 0.000 0.897 12 R CB 1.341 31.547 30.300 -0.157 0.000 1.184 12 R HN 0.452 nan 8.270 nan 0.000 0.440 13 P HA 0.152 nan 4.420 nan 0.000 0.279 13 P C -1.047 176.114 177.300 -0.232 0.000 1.276 13 P CA -0.481 62.494 63.100 -0.210 0.000 0.801 13 P CB 0.606 32.200 31.700 -0.177 0.000 1.127 14 D N -0.981 119.330 120.400 -0.148 0.000 2.362 14 D HA -0.081 4.558 4.640 -0.002 0.000 0.238 14 D C 1.318 177.508 176.300 -0.183 0.000 1.212 14 D CA -0.335 53.585 54.000 -0.133 0.000 0.902 14 D CB 0.029 40.775 40.800 -0.090 0.000 1.180 14 D HN 0.150 nan 8.370 nan 0.000 0.445 15 V N -1.528 118.262 119.914 -0.206 0.000 2.407 15 V HA -0.157 3.962 4.120 -0.002 0.000 0.248 15 V C 2.438 178.422 176.094 -0.183 0.000 1.055 15 V CA 2.296 64.430 62.300 -0.277 0.000 1.049 15 V CB -2.015 29.528 31.823 -0.467 0.000 0.662 15 V HN 0.698 nan 8.190 nan 0.000 0.455 16 E N 0.831 120.954 120.200 -0.128 0.000 2.110 16 E HA -0.219 4.130 4.350 -0.002 0.000 0.193 16 E C 2.092 178.669 176.600 -0.039 0.000 0.988 16 E CA 2.209 58.563 56.400 -0.076 0.000 0.804 16 E CB -1.596 28.063 29.700 -0.067 0.000 0.745 16 E HN 0.765 nan 8.360 nan 0.000 0.458 17 T N 0.334 114.855 114.554 -0.055 0.000 2.812 17 T HA -0.102 4.247 4.350 -0.002 0.000 0.264 17 T C 2.210 176.926 174.700 0.026 0.000 1.042 17 T CA 1.147 63.239 62.100 -0.013 0.000 1.140 17 T CB -0.163 68.680 68.868 -0.042 0.000 0.870 17 T HN 0.533 nan 8.240 nan 0.000 0.445 18 Q N 0.818 120.552 119.800 -0.111 0.000 2.061 18 Q HA -0.134 4.205 4.340 -0.002 0.000 0.204 18 Q C 2.399 178.660 176.000 0.434 0.000 0.984 18 Q CA 1.405 57.169 55.803 -0.065 0.000 0.846 18 Q CB -0.175 28.436 28.738 -0.211 0.000 0.902 18 Q HN 0.428 nan 8.270 nan 0.000 0.421 19 K N -0.089 120.463 120.400 0.252 0.000 2.063 19 K HA -0.162 4.157 4.320 -0.002 0.000 0.208 19 K C 1.898 178.700 176.600 0.336 0.000 1.048 19 K CA 1.750 58.229 56.287 0.320 0.000 0.928 19 K CB 0.018 32.551 32.500 0.055 0.000 0.713 19 K HN 0.129 nan 8.250 nan 0.000 0.442 20 T N 0.902 115.582 114.554 0.210 0.000 2.812 20 T HA -0.056 4.293 4.350 -0.002 0.000 0.264 20 T C 1.432 176.277 174.700 0.241 0.000 1.042 20 T CA 1.189 63.389 62.100 0.167 0.000 1.140 20 T CB -0.070 68.855 68.868 0.096 0.000 0.870 20 T HN 0.365 nan 8.240 nan 0.000 0.445 21 E N 0.509 120.897 120.200 0.313 0.000 2.110 21 E HA -0.064 4.285 4.350 -0.002 0.000 0.193 21 E C 2.027 178.839 176.600 0.355 0.000 0.988 21 E CA 0.748 57.348 56.400 0.334 0.000 0.804 21 E CB -0.134 29.834 29.700 0.447 0.000 0.745 21 E HN 0.213 nan 8.360 nan 0.000 0.458 22 L N 0.240 121.767 121.223 0.508 0.000 2.095 22 L HA 0.004 4.343 4.340 -0.002 0.000 0.204 22 L C 2.330 179.495 176.870 0.492 0.000 1.080 22 L CA 1.574 56.699 54.840 0.476 0.000 0.759 22 L CB -0.820 41.600 42.059 0.603 0.000 0.914 22 L HN 0.111 nan 8.230 nan 0.000 0.439 23 G N -0.930 108.205 108.800 0.559 0.000 2.469 23 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.219 23 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.219 23 G C 1.621 176.670 174.900 0.248 0.000 1.150 23 G CA 0.841 46.172 45.100 0.385 0.000 0.763 23 G HN 0.525 nan 8.290 nan 0.000 0.561 24 A N -0.332 122.611 122.820 0.204 0.000 2.125 24 A HA 0.295 4.614 4.320 -0.002 0.000 0.219 24 A C 1.417 179.081 177.584 0.133 0.000 1.156 24 A CA 0.569 52.692 52.037 0.143 0.000 0.671 24 A CB -0.171 18.902 19.000 0.122 0.000 0.794 24 A HN 0.369 nan 8.150 nan 0.000 0.459 28 T N 2.617 117.273 114.554 0.170 0.000 2.814 28 T HA 0.475 4.824 4.350 -0.002 0.000 0.297 28 T C 0.810 175.690 174.700 0.301 0.000 0.956 28 T CA 0.719 62.946 62.100 0.211 0.000 1.123 28 T CB 1.355 70.322 68.868 0.165 0.000 0.902 28 T HN 0.479 nan 8.240 nan 0.000 0.528 29 T N 1.295 115.993 114.554 0.241 0.000 2.927 29 T HA 0.607 4.957 4.350 -0.002 0.000 0.281 29 T C 0.087 174.915 174.700 0.213 0.000 0.998 29 T CA -1.108 61.100 62.100 0.181 0.000 1.019 29 T CB 0.519 69.451 68.868 0.106 0.000 1.061 29 T HN 0.396 nan 8.240 nan 0.000 0.518 30 L N 2.022 123.265 121.223 0.034 0.000 2.313 30 L HA 0.361 4.700 4.340 -0.002 0.000 0.282 30 L C 0.540 177.411 176.870 0.001 0.000 1.092 30 L CA -0.285 54.502 54.840 -0.088 0.000 0.831 30 L CB 0.512 42.405 42.059 -0.277 0.000 1.159 30 L HN 0.654 nan 8.230 nan 0.000 0.442 31 Q N 3.691 123.526 119.800 0.058 0.000 2.356 31 Q HA 0.417 4.757 4.340 -0.002 0.000 0.270 31 Q C -0.920 175.104 176.000 0.040 0.000 1.058 31 Q CA -1.037 54.799 55.803 0.055 0.000 0.802 31 Q CB 2.705 31.495 28.738 0.087 0.000 1.303 31 Q HN 0.510 nan 8.270 nan 0.000 0.444 32 R N 0.467 120.979 120.500 0.020 0.000 2.494 32 R HA 0.074 4.413 4.340 -0.002 0.000 0.291 32 R C 0.939 177.255 176.300 0.027 0.000 0.953 32 R CA 1.228 57.336 56.100 0.014 0.000 1.098 32 R CB -0.226 30.078 30.300 0.008 0.000 0.911 32 R HN 1.073 nan 8.270 nan 0.000 0.407 33 G N 1.113 109.927 108.800 0.023 0.000 2.241 33 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.244 33 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.244 33 G C 0.347 175.277 174.900 0.050 0.000 0.998 33 G CA -0.075 45.041 45.100 0.026 0.000 0.621 33 G HN 0.920 nan 8.290 nan 0.000 0.519 34 A N 0.269 123.147 122.820 0.096 0.000 2.483 34 A HA 0.578 4.897 4.320 -0.002 0.000 0.238 34 A C 0.504 178.214 177.584 0.211 0.000 1.070 34 A CA 0.611 52.755 52.037 0.178 0.000 0.770 34 A CB 0.221 19.413 19.000 0.319 0.000 1.008 34 A HN 0.527 nan 8.150 nan 0.000 0.497 35 Q N 0.224 120.124 119.800 0.166 0.000 2.290 35 Q HA 0.405 4.744 4.340 -0.002 0.000 0.259 35 Q C -1.600 174.457 176.000 0.095 0.000 0.941 35 Q CA 0.006 55.841 55.803 0.053 0.000 0.912 35 Q CB 1.473 30.162 28.738 -0.083 0.000 1.244 35 Q HN 0.734 nan 8.270 nan 0.000 0.441 36 W N 1.513 122.639 121.300 -0.290 0.000 2.799 36 W HA 0.470 5.129 4.660 -0.001 0.000 0.349 36 W C -0.918 175.309 176.519 -0.486 0.000 1.100 36 W CA -0.406 56.819 57.345 -0.200 0.000 1.174 36 W CB 1.103 30.497 29.460 -0.111 0.000 1.427 36 W HN 0.489 nan 8.180 nan 0.000 0.547 37 Y N 1.499 121.738 120.300 -0.102 0.000 2.446 37 Y HA 0.557 5.106 4.550 -0.001 0.000 0.345 37 Y C -0.300 175.441 175.900 -0.264 0.000 0.984 37 Y CA -1.216 56.655 58.100 -0.382 0.000 1.058 37 Y CB 1.281 39.260 38.460 -0.803 0.000 1.220 37 Y HN -0.088 nan 8.280 nan 0.000 0.455 38 L N 4.220 125.308 121.223 -0.226 0.000 2.312 38 L HA 0.462 4.801 4.340 -0.002 0.000 0.281 38 L C -0.583 176.229 176.870 -0.097 0.000 1.070 38 L CA 0.097 54.832 54.840 -0.175 0.000 0.805 38 L CB 0.644 42.485 42.059 -0.363 0.000 1.174 38 L HN 0.458 nan 8.230 nan 0.000 0.434 39 I N 1.987 122.575 120.570 0.031 0.000 2.533 39 I HA 0.212 4.381 4.170 -0.002 0.000 0.290 39 I C -0.490 175.717 176.117 0.150 0.000 1.056 39 I CA -0.968 60.390 61.300 0.098 0.000 1.057 39 I CB 1.953 40.059 38.000 0.176 0.000 1.240 39 I HN 0.499 nan 8.210 nan 0.000 0.423 40 D N 3.948 124.424 120.400 0.126 0.000 2.531 40 D HA -0.070 4.569 4.640 -0.002 0.000 0.239 40 D C 1.309 177.760 176.300 0.252 0.000 1.144 40 D CA 0.451 54.544 54.000 0.154 0.000 0.869 40 D CB 1.151 42.010 40.800 0.098 0.000 1.160 40 D HN 0.664 nan 8.370 nan 0.000 0.484 41 S N 4.110 119.936 115.700 0.209 0.000 2.447 41 S HA -0.172 4.297 4.470 -0.002 0.000 0.233 41 S C 1.831 176.569 174.600 0.229 0.000 1.006 41 S CA 0.571 58.909 58.200 0.231 0.000 0.957 41 S CB 0.000 63.282 63.200 0.136 0.000 0.773 41 S HN 0.603 nan 8.310 nan 0.000 0.507 42 R N -0.384 120.226 120.500 0.183 0.000 2.092 42 R HA -0.051 4.288 4.340 -0.002 0.000 0.231 42 R C 2.073 178.459 176.300 0.143 0.000 1.119 42 R CA 1.467 57.646 56.100 0.132 0.000 0.970 42 R CB -0.388 29.974 30.300 0.104 0.000 0.864 42 R HN 0.640 nan 8.270 nan 0.000 0.440 43 W N -0.029 121.308 121.300 0.061 0.000 2.407 43 W HA -0.158 4.501 4.660 -0.002 0.000 0.305 43 W C 1.712 178.278 176.519 0.077 0.000 1.196 43 W CA 1.132 58.495 57.345 0.030 0.000 1.311 43 W CB -0.463 29.007 29.460 0.017 0.000 1.135 43 W HN 0.045 nan 8.180 nan 0.000 0.514 44 F N 1.644 121.784 119.950 0.316 0.000 2.186 44 F HA -0.109 4.417 4.527 -0.001 0.000 0.299 44 F C 2.112 177.959 175.800 0.079 0.000 1.090 44 F CA 2.043 60.181 58.000 0.230 0.000 1.307 44 F CB -0.352 38.806 39.000 0.263 0.000 1.019 44 F HN -0.235 nan 8.300 nan 0.000 0.489 45 K N -0.577 119.875 120.400 0.086 0.000 2.217 45 K HA -0.185 4.134 4.320 -0.002 0.000 0.202 45 K C 2.006 178.511 176.600 -0.158 0.000 1.051 45 K CA 1.103 57.379 56.287 -0.018 0.000 0.952 45 K CB -0.183 32.349 32.500 0.053 0.000 0.736 45 K HN 0.208 nan 8.250 nan 0.000 0.453 46 Q N 0.210 119.869 119.800 -0.235 0.000 2.083 46 Q HA -0.164 4.175 4.340 -0.002 0.000 0.198 46 Q C 1.635 177.385 176.000 -0.418 0.000 0.969 46 Q CA 1.472 57.083 55.803 -0.320 0.000 0.838 46 Q CB -0.341 28.162 28.738 -0.391 0.000 0.900 46 Q HN 0.428 nan 8.270 nan 0.000 0.436 47 W N 1.265 122.056 121.300 -0.849 0.000 2.338 47 W HA -0.185 4.474 4.660 -0.002 0.000 0.304 47 W C 1.584 177.829 176.519 -0.457 0.000 1.212 47 W CA 2.021 58.887 57.345 -0.799 0.000 1.264 47 W CB -0.041 28.721 29.460 -1.163 0.000 1.142 47 W HN 0.057 nan 8.180 nan 0.000 0.512 48 K N 0.211 120.317 120.400 -0.490 0.000 2.057 48 K HA -0.202 4.117 4.320 -0.002 0.000 0.207 48 K C 1.969 178.351 176.600 -0.363 0.000 1.049 48 K CA 1.953 57.937 56.287 -0.505 0.000 0.931 48 K CB -0.372 31.975 32.500 -0.255 0.000 0.714 48 K HN 0.193 nan 8.250 nan 0.000 0.440 49 K N -0.111 120.135 120.400 -0.258 0.000 2.097 49 K HA -0.173 4.146 4.320 -0.002 0.000 0.205 49 K C 2.106 178.598 176.600 -0.180 0.000 1.050 49 K CA 1.186 57.367 56.287 -0.176 0.000 0.938 49 K CB -0.241 32.183 32.500 -0.127 0.000 0.718 49 K HN 0.126 nan 8.250 nan 0.000 0.442 50 Y N 1.262 121.338 120.300 -0.375 0.000 2.181 50 Y HA -0.194 4.355 4.550 -0.002 0.000 0.288 50 Y C 1.762 177.455 175.900 -0.345 0.000 1.146 50 Y CA 1.295 59.198 58.100 -0.328 0.000 1.164 50 Y CB -0.145 38.103 38.460 -0.353 0.000 0.982 50 Y HN -0.082 nan 8.280 nan 0.000 0.515 51 V N -2.044 117.482 119.914 -0.647 0.000 3.649 51 V HA 0.408 4.527 4.120 -0.002 0.000 0.275 51 V C 1.467 177.350 176.094 -0.352 0.000 1.281 51 V CA 0.661 62.575 62.300 -0.644 0.000 1.143 51 V CB -0.668 30.651 31.823 -0.841 0.000 0.892 51 V HN 0.621 nan 8.190 nan 0.000 0.441 52 G N 0.203 108.845 108.800 -0.263 0.000 2.221 52 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.265 52 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.265 52 G C 0.304 175.170 174.900 -0.056 0.000 1.041 52 G CA 0.640 45.673 45.100 -0.110 0.000 0.807 52 G HN 0.652 nan 8.290 nan 0.000 0.502 53 F N 0.564 120.367 119.950 -0.245 0.000 2.120 53 F HA -0.097 4.428 4.527 -0.002 0.000 0.300 53 F C 2.142 177.931 175.800 -0.019 0.000 1.095 53 F CA 2.583 60.501 58.000 -0.137 0.000 1.249 53 F CB 0.187 39.090 39.000 -0.162 0.000 0.995 53 F HN 0.277 nan 8.300 nan 0.000 0.480 54 D N -1.120 119.357 120.400 0.127 0.000 2.262 54 D HA 0.076 4.715 4.640 -0.002 0.000 0.212 54 D C 0.635 176.953 176.300 0.031 0.000 0.964 54 D CA 1.243 55.297 54.000 0.090 0.000 0.875 54 D CB 0.114 40.997 40.800 0.139 0.000 0.996 54 D HN 0.292 nan 8.370 nan 0.000 0.497 55 S N -1.437 114.283 115.700 0.033 0.000 2.547 55 S HA 0.327 4.796 4.470 -0.002 0.000 0.270 55 S C -1.534 173.125 174.600 0.098 0.000 1.150 55 S CA -1.067 57.168 58.200 0.059 0.000 0.850 55 S CB 1.433 64.663 63.200 0.051 0.000 1.118 55 S HN 0.136 nan 8.310 nan 0.000 0.461 56 W N 2.594 123.853 121.300 -0.068 0.000 2.218 56 W HA 0.623 5.282 4.660 -0.002 0.000 0.326 56 W C -0.120 176.364 176.519 -0.058 0.000 1.276 56 W CA 0.524 57.822 57.345 -0.078 0.000 1.210 56 W CB 0.809 30.221 29.460 -0.080 0.000 1.143 56 W HN 0.891 nan 8.180 nan 0.000 0.563 60 N N -0.714 117.926 118.700 -0.100 0.000 2.445 60 N HA 0.193 4.932 4.740 -0.002 0.000 0.204 60 N C -0.286 175.159 175.510 -0.108 0.000 1.098 60 N CA 0.082 53.088 53.050 -0.074 0.000 0.859 60 N CB 1.224 39.670 38.487 -0.068 0.000 1.249 60 N HN -0.203 nan 8.380 nan 0.000 0.462 61 V N 1.289 121.068 119.914 -0.225 0.000 2.599 61 V HA 0.172 4.291 4.120 -0.002 0.000 0.300 61 V C 1.453 177.446 176.094 -0.169 0.000 1.034 61 V CA 1.261 63.427 62.300 -0.224 0.000 1.115 61 V CB 0.334 31.993 31.823 -0.273 0.000 0.934 61 V HN 0.667 nan 8.190 nan 0.000 0.485 62 G N 3.584 112.221 108.800 -0.271 0.000 2.245 62 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.264 62 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.264 62 G C 0.198 175.139 174.900 0.069 0.000 0.985 62 G CA 0.179 45.135 45.100 -0.241 0.000 0.625 62 G HN 0.642 nan 8.290 nan 0.000 0.536 63 E N 0.148 120.415 120.200 0.111 0.000 2.392 63 E HA 0.124 4.473 4.350 -0.002 0.000 0.264 63 E C 1.321 178.085 176.600 0.273 0.000 1.024 63 E CA -0.223 56.274 56.400 0.161 0.000 0.903 63 E CB 0.409 30.163 29.700 0.090 0.000 0.963 63 E HN 0.476 nan 8.360 nan 0.000 0.432 64 H N 4.092 123.246 119.070 0.141 0.000 2.456 64 H HA -0.132 4.424 4.556 -0.001 0.000 0.296 64 H C 0.986 176.370 175.328 0.094 0.000 1.079 64 H CA 1.744 57.857 56.048 0.108 0.000 1.322 64 H CB 0.460 30.233 29.762 0.018 0.000 1.388 64 H HN 0.396 nan 8.280 nan 0.000 0.538 65 N N 0.482 119.174 118.700 -0.015 0.000 2.521 65 N HA -0.054 4.685 4.740 -0.002 0.000 0.188 65 N C 1.283 176.738 175.510 -0.093 0.000 1.146 65 N CA 0.307 53.308 53.050 -0.083 0.000 0.893 65 N CB -0.440 38.056 38.487 0.014 0.000 0.975 65 N HN 0.273 nan 8.380 nan 0.000 0.451 66 L N -0.973 120.219 121.223 -0.051 0.000 2.616 66 L HA 0.365 4.704 4.340 -0.002 0.000 0.229 66 L C 0.039 176.721 176.870 -0.313 0.000 1.110 66 L CA -0.261 54.533 54.840 -0.075 0.000 0.884 66 L CB -0.491 41.620 42.059 0.086 0.000 1.115 66 L HN 0.031 nan 8.230 nan 0.000 0.481 67 F N 3.606 123.170 119.950 -0.642 0.000 2.580 67 F HA 0.031 4.558 4.527 -0.000 0.000 0.398 67 F C -1.005 174.460 175.800 -0.558 0.000 1.023 67 F CA -1.471 55.961 58.000 -0.947 0.000 1.188 67 F CB 0.519 39.153 39.000 -0.610 0.000 1.005 67 F HN 0.032 nan 8.300 nan 0.000 0.546 68 P HA 0.162 nan 4.420 nan 0.000 0.240 68 P C 0.698 177.700 177.300 -0.498 0.000 1.190 68 P CA 1.116 63.725 63.100 -0.819 0.000 0.781 68 P CB -0.096 30.842 31.700 -1.269 0.000 0.931 69 G N 1.025 109.344 108.800 -0.802 0.000 2.697 69 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.240 69 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.240 69 G C -2.834 172.213 174.900 0.246 0.000 1.346 69 G CA -0.663 44.352 45.100 -0.141 0.000 0.887 69 G HN 0.112 nan 8.290 nan 0.000 0.569 70 P HA 0.317 nan 4.420 nan 0.000 0.268 70 P C 0.577 177.835 177.300 -0.071 0.000 1.205 70 P CA -0.192 62.999 63.100 0.151 0.000 0.771 70 P CB 0.311 32.073 31.700 0.105 0.000 0.858 71 I N 2.501 122.787 120.570 -0.474 0.000 2.668 71 I HA -0.041 4.128 4.170 -0.002 0.000 0.285 71 I C 0.743 176.585 176.117 -0.458 0.000 1.168 71 I CA 0.949 61.601 61.300 -1.080 0.000 1.424 71 I CB -0.093 37.335 38.000 -0.954 0.000 1.377 71 I HN 0.284 nan 8.210 nan 0.000 0.560 72 D N 6.390 126.576 120.400 -0.356 0.000 2.469 72 D HA 0.187 4.826 4.640 -0.002 0.000 0.251 72 D C 0.157 176.404 176.300 -0.088 0.000 1.173 72 D CA -0.438 53.505 54.000 -0.095 0.000 0.882 72 D CB 0.728 41.541 40.800 0.021 0.000 1.129 72 D HN 0.289 nan 8.370 nan 0.000 0.549 73 N N 1.096 119.724 118.700 -0.120 0.000 2.280 73 N HA -0.067 4.672 4.740 -0.002 0.000 0.192 73 N C 1.613 176.772 175.510 -0.586 0.000 1.109 73 N CA 0.200 53.086 53.050 -0.273 0.000 0.855 73 N CB 0.387 38.721 38.487 -0.255 0.000 0.974 73 N HN 0.468 nan 8.380 nan 0.000 0.482 74 S N -0.577 114.923 115.700 -0.333 0.000 2.420 74 S HA -0.117 4.352 4.470 -0.002 0.000 0.237 74 S C 1.992 176.430 174.600 -0.269 0.000 1.023 74 S CA 1.317 59.354 58.200 -0.272 0.000 0.991 74 S CB -0.795 62.432 63.200 0.045 0.000 0.792 74 S HN 0.278 nan 8.310 nan 0.000 0.488 75 G N 0.758 109.445 108.800 -0.189 0.000 2.708 75 G HA2 0.158 4.117 3.960 -0.002 0.000 0.210 75 G HA3 0.158 4.117 3.960 -0.002 0.000 0.210 75 G C 1.169 175.991 174.900 -0.129 0.000 1.141 75 G CA 0.503 45.544 45.100 -0.098 0.000 0.788 75 G HN 0.576 nan 8.290 nan 0.000 0.531 76 L N -0.776 120.247 121.223 -0.333 0.000 2.590 76 L HA 0.371 4.710 4.340 -0.002 0.000 0.227 76 L C -0.020 176.762 176.870 -0.147 0.000 1.099 76 L CA -0.448 54.235 54.840 -0.262 0.000 0.872 76 L CB 0.115 41.969 42.059 -0.342 0.000 1.088 76 L HN -0.037 nan 8.230 nan 0.000 0.479 77 F N 0.175 120.137 119.950 0.020 0.000 2.384 77 F HA 0.152 4.678 4.527 -0.002 0.000 0.338 77 F C 1.653 177.470 175.800 0.028 0.000 1.103 77 F CA -1.101 56.907 58.000 0.013 0.000 1.157 77 F CB 1.041 40.043 39.000 0.003 0.000 1.167 77 F HN -0.133 nan 8.300 nan 0.000 0.529 78 S N -1.088 114.751 115.700 0.231 0.000 2.503 78 S HA 0.047 4.516 4.470 -0.002 0.000 0.217 78 S C 0.055 174.724 174.600 0.114 0.000 0.999 78 S CA 0.182 58.467 58.200 0.141 0.000 0.914 78 S CB -0.033 63.232 63.200 0.109 0.000 0.782 78 S HN 0.599 nan 8.310 nan 0.000 0.520 79 D N 1.679 122.147 120.400 0.113 0.000 2.620 79 D HA 0.388 5.027 4.640 -0.002 0.000 0.252 79 D C -2.011 174.314 176.300 0.041 0.000 1.207 79 D CA -2.257 51.775 54.000 0.053 0.000 0.884 79 D CB 2.406 43.208 40.800 0.003 0.000 1.262 79 D HN -0.081 nan 8.370 nan 0.000 0.552 80 P HA -0.152 nan 4.420 nan 0.000 0.213 80 P C 1.216 178.495 177.300 -0.036 0.000 1.170 80 P CA 1.824 64.965 63.100 0.067 0.000 0.898 80 P CB 0.227 31.968 31.700 0.069 0.000 0.787 81 E N 1.007 121.186 120.200 -0.034 0.000 2.021 81 E HA -0.248 4.101 4.350 -0.002 0.000 0.200 81 E C 2.168 178.696 176.600 -0.119 0.000 1.015 81 E CA 2.576 58.941 56.400 -0.059 0.000 0.824 81 E CB -1.722 27.958 29.700 -0.034 0.000 0.762 81 E HN 0.470 nan 8.360 nan 0.000 0.454 82 S N -0.418 115.208 115.700 -0.123 0.000 2.522 82 S HA -0.047 4.422 4.470 -0.002 0.000 0.227 82 S C 0.989 175.423 174.600 -0.276 0.000 0.986 82 S CA 1.030 59.138 58.200 -0.154 0.000 0.929 82 S CB -0.170 62.971 63.200 -0.099 0.000 0.769 82 S HN 0.592 nan 8.310 nan 0.000 0.529 83 Q N 0.757 120.297 119.800 -0.432 0.000 2.468 83 Q HA -0.126 4.213 4.340 -0.002 0.000 0.289 83 Q C -0.773 174.895 176.000 -0.553 0.000 1.299 83 Q CA 0.802 56.018 55.803 -0.978 0.000 0.838 83 Q CB -2.657 25.381 28.738 -1.166 0.000 1.195 83 Q HN 0.516 nan 8.270 nan 0.000 0.456 84 T N 1.004 115.429 114.554 -0.215 0.000 2.884 84 T HA 0.348 4.697 4.350 -0.002 0.000 0.298 84 T C 0.127 174.898 174.700 0.118 0.000 0.998 84 T CA -0.620 61.449 62.100 -0.051 0.000 1.124 84 T CB 0.634 69.490 68.868 -0.020 0.000 0.931 84 T HN 0.190 nan 8.240 nan 0.000 0.531 85 L N 4.676 125.971 121.223 0.121 0.000 2.410 85 L HA 0.244 4.583 4.340 -0.002 0.000 0.273 85 L C 0.649 177.631 176.870 0.186 0.000 1.144 85 L CA 0.190 55.134 54.840 0.173 0.000 0.863 85 L CB 0.018 42.094 42.059 0.028 0.000 1.140 85 L HN 0.550 nan 8.230 nan 0.000 0.463 86 K N 2.111 122.619 120.400 0.180 0.000 2.457 86 K HA 0.018 4.337 4.320 -0.002 0.000 0.269 86 K C -0.025 176.688 176.600 0.190 0.000 0.969 86 K CA 0.210 56.592 56.287 0.158 0.000 0.921 86 K CB 0.288 32.875 32.500 0.146 0.000 0.940 86 K HN 0.600 nan 8.250 nan 0.000 0.517 87 E N 0.839 121.054 120.200 0.025 0.000 2.250 87 E HA 0.125 4.474 4.350 -0.002 0.000 0.265 87 E C -0.497 175.948 176.600 -0.259 0.000 1.033 87 E CA -0.644 55.541 56.400 -0.359 0.000 0.888 87 E CB 1.037 30.311 29.700 -0.710 0.000 1.151 87 E HN 0.838 nan 8.360 nan 0.000 0.412 88 H N -1.556 117.444 119.070 -0.116 0.000 2.839 88 H HA -0.178 4.377 4.556 -0.002 0.000 0.298 88 H C -0.106 175.311 175.328 0.147 0.000 1.224 88 H CA 0.320 56.377 56.048 0.016 0.000 1.144 88 H CB -2.270 27.492 29.762 0.000 0.000 1.372 88 H HN 0.291 nan 8.280 nan 0.000 0.408 89 L N 1.630 123.069 121.223 0.359 0.000 2.371 89 L HA 0.264 4.603 4.340 -0.002 0.000 0.272 89 L C 1.001 178.087 176.870 0.361 0.000 1.124 89 L CA -0.407 54.659 54.840 0.376 0.000 0.816 89 L CB 0.749 43.085 42.059 0.460 0.000 1.129 89 L HN 0.050 nan 8.230 nan 0.000 0.448 90 I N 1.928 122.597 120.570 0.166 0.000 2.330 90 I HA 0.151 4.320 4.170 -0.002 0.000 0.289 90 I C 0.045 175.930 176.117 -0.386 0.000 1.001 90 I CA -0.586 60.712 61.300 -0.003 0.000 1.193 90 I CB 1.012 39.006 38.000 -0.009 0.000 1.345 90 I HN 0.522 nan 8.210 nan 0.000 0.461 91 D N 6.698 126.811 120.400 -0.478 0.000 2.525 91 D HA -0.077 4.562 4.640 -0.002 0.000 0.235 91 D C 0.923 176.938 176.300 -0.475 0.000 1.137 91 D CA 1.165 54.677 54.000 -0.813 0.000 0.868 91 D CB 0.761 41.409 40.800 -0.253 0.000 1.180 91 D HN 0.521 nan 8.370 nan 0.000 0.465 92 E N 0.488 120.410 120.200 -0.463 0.000 4.005 92 E HA -0.267 4.082 4.350 -0.002 0.000 0.349 92 E C 0.962 177.476 176.600 -0.142 0.000 0.635 92 E CA 1.093 57.370 56.400 -0.205 0.000 1.238 92 E CB -1.390 28.244 29.700 -0.110 0.000 1.698 92 E HN 0.513 nan 8.360 nan 0.000 0.418 93 L N 0.796 121.908 121.223 -0.186 0.000 2.356 93 L HA 0.169 4.508 4.340 -0.002 0.000 0.193 93 L C 1.626 178.462 176.870 -0.056 0.000 1.087 93 L CA 1.772 56.561 54.840 -0.085 0.000 0.817 93 L CB 0.087 42.111 42.059 -0.058 0.000 1.035 93 L HN -0.107 nan 8.230 nan 0.000 0.482 94 D N -1.352 118.996 120.400 -0.087 0.000 2.240 94 D HA 0.036 4.675 4.640 -0.002 0.000 0.206 94 D C -0.329 176.034 176.300 0.105 0.000 0.963 94 D CA 0.865 54.887 54.000 0.037 0.000 0.863 94 D CB 0.400 41.277 40.800 0.128 0.000 0.973 94 D HN 0.387 nan 8.370 nan 0.000 0.501 95 Y N -1.631 118.681 120.300 0.021 0.000 2.615 95 Y HA 0.614 5.163 4.550 -0.002 0.000 0.341 95 Y C -1.067 174.825 175.900 -0.012 0.000 1.089 95 Y CA -1.504 56.597 58.100 0.002 0.000 1.049 95 Y CB 1.271 39.712 38.460 -0.032 0.000 1.296 95 Y HN -0.283 nan 8.280 nan 0.000 0.470 96 V N 3.345 123.354 119.914 0.158 0.000 2.715 96 V HA 0.630 4.749 4.120 -0.002 0.000 0.310 96 V C -1.142 175.034 176.094 0.137 0.000 1.054 96 V CA -1.189 61.125 62.300 0.024 0.000 0.928 96 V CB 1.850 33.521 31.823 -0.252 0.000 1.007 96 V HN 0.821 nan 8.190 nan 0.000 0.437 97 L N 6.368 127.688 121.223 0.161 0.000 2.295 97 L HA 0.736 5.075 4.340 -0.002 0.000 0.285 97 L C -0.471 176.586 176.870 0.312 0.000 1.035 97 L CA -0.681 54.315 54.840 0.260 0.000 0.806 97 L CB 1.769 44.005 42.059 0.296 0.000 1.214 97 L HN 0.655 nan 8.230 nan 0.000 0.426 98 V N 1.282 121.336 119.914 0.233 0.000 2.914 98 V HA 0.713 4.832 4.120 -0.002 0.000 0.314 98 V C -2.692 173.174 176.094 -0.379 0.000 1.084 98 V CA -2.636 59.656 62.300 -0.013 0.000 0.963 98 V CB 1.739 33.513 31.823 -0.082 0.000 1.025 98 V HN 0.445 nan 8.190 nan 0.000 0.432 99 P HA 0.300 nan 4.420 nan 0.000 0.272 99 P C 0.777 177.775 177.300 -0.505 0.000 1.230 99 P CA 0.399 62.697 63.100 -1.336 0.000 0.788 99 P CB 0.907 32.035 31.700 -0.954 0.000 0.949 100 A N 1.498 124.120 122.820 -0.330 0.000 1.917 100 A HA -0.224 4.095 4.320 -0.002 0.000 0.219 100 A C 2.126 179.624 177.584 -0.143 0.000 1.182 100 A CA 1.957 53.962 52.037 -0.053 0.000 0.633 100 A CB -1.546 17.504 19.000 0.084 0.000 0.819 100 A HN 0.499 nan 8.150 nan 0.000 0.448 101 E N -0.847 119.252 120.200 -0.169 0.000 2.085 101 E HA -0.094 4.255 4.350 -0.002 0.000 0.194 101 E C 2.472 178.945 176.600 -0.212 0.000 0.994 101 E CA 1.151 57.455 56.400 -0.161 0.000 0.801 101 E CB -0.846 28.783 29.700 -0.119 0.000 0.743 101 E HN 0.835 nan 8.360 nan 0.000 0.453 102 A N 0.631 123.327 122.820 -0.206 0.000 1.898 102 A HA -0.147 4.172 4.320 -0.002 0.000 0.216 102 A C 2.028 179.450 177.584 -0.270 0.000 1.181 102 A CA 1.410 53.318 52.037 -0.216 0.000 0.620 102 A CB -0.937 17.971 19.000 -0.153 0.000 0.819 102 A HN 0.729 nan 8.150 nan 0.000 0.442 103 W N 1.393 122.439 121.300 -0.423 0.000 2.355 103 W HA -0.219 4.441 4.660 -0.001 0.000 0.309 103 W C 1.613 177.822 176.519 -0.517 0.000 1.206 103 W CA 1.906 58.940 57.345 -0.518 0.000 1.284 103 W CB -0.471 28.483 29.460 -0.842 0.000 1.145 103 W HN 0.385 nan 8.180 nan 0.000 0.502 104 N N 1.002 119.394 118.700 -0.513 0.000 2.061 104 N HA -0.227 4.512 4.740 -0.002 0.000 0.193 104 N C 1.619 176.738 175.510 -0.652 0.000 1.030 104 N CA 2.350 55.077 53.050 -0.538 0.000 0.856 104 N CB -0.826 37.474 38.487 -0.311 0.000 1.023 104 N HN 0.294 nan 8.380 nan 0.000 0.424 105 K N 0.629 120.606 120.400 -0.704 0.000 2.026 105 K HA -0.026 4.293 4.320 -0.002 0.000 0.208 105 K C 2.237 178.022 176.600 -1.357 0.000 1.048 105 K CA 0.852 56.439 56.287 -1.166 0.000 0.929 105 K CB -0.263 31.474 32.500 -1.271 0.000 0.713 105 K HN 0.112 nan 8.250 nan 0.000 0.439 106 L N 0.561 121.245 121.223 -0.898 0.000 2.046 106 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 106 L C 2.432 179.052 176.870 -0.416 0.000 1.077 106 L CA 0.594 55.161 54.840 -0.456 0.000 0.747 106 L CB -0.396 41.421 42.059 -0.403 0.000 0.896 106 L HN 0.172 nan 8.230 nan 0.000 0.432 107 L N 0.104 120.827 121.223 -0.833 0.000 2.017 107 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 107 L C 2.279 178.919 176.870 -0.383 0.000 1.073 107 L CA 1.723 56.115 54.840 -0.747 0.000 0.745 107 L CB -0.730 40.674 42.059 -1.092 0.000 0.894 107 L HN 0.214 nan 8.230 nan 0.000 0.432 108 N N -0.772 117.683 118.700 -0.408 0.000 2.094 108 N HA -0.236 4.503 4.740 -0.002 0.000 0.191 108 N C 1.576 177.068 175.510 -0.029 0.000 1.023 108 N CA 1.735 54.649 53.050 -0.228 0.000 0.857 108 N CB -0.464 37.849 38.487 -0.291 0.000 1.013 108 N HN 0.461 nan 8.380 nan 0.000 0.426 109 W N -0.306 120.920 121.300 -0.123 0.000 2.418 109 W HA 0.017 4.676 4.660 -0.001 0.000 0.292 109 W C 1.431 177.738 176.519 -0.353 0.000 1.213 109 W CA 0.541 57.761 57.345 -0.208 0.000 1.283 109 W CB -0.970 28.380 29.460 -0.184 0.000 1.119 109 W HN 0.192 nan 8.180 nan 0.000 0.542 110 Y N -1.110 119.334 120.300 0.241 0.000 2.467 110 Y HA 0.398 4.947 4.550 -0.002 0.000 0.259 110 Y C 1.801 177.736 175.900 0.060 0.000 1.084 110 Y CA 0.453 58.670 58.100 0.194 0.000 1.275 110 Y CB -0.242 38.363 38.460 0.241 0.000 1.208 110 Y HN -0.063 nan 8.280 nan 0.000 0.511 111 G N 0.477 109.313 108.800 0.060 0.000 2.752 111 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.234 111 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.234 111 G C -0.336 174.519 174.900 -0.076 0.000 1.367 111 G CA -0.676 44.411 45.100 -0.021 0.000 0.879 111 G HN 0.787 nan 8.290 nan 0.000 0.563 112 C N -2.379 116.887 119.300 -0.057 0.000 3.080 112 C HA 0.825 5.284 4.460 -0.002 0.000 0.307 112 C C 0.610 175.602 174.990 0.004 0.000 1.311 112 C CA -0.653 58.328 59.018 -0.062 0.000 1.533 112 C CB 1.093 28.809 27.740 -0.040 0.000 1.970 112 C HN 1.475 nan 8.230 nan 0.000 0.467 113 V N 2.213 122.135 119.914 0.014 0.000 2.694 113 V HA 0.044 4.163 4.120 -0.002 0.000 0.306 113 V C 0.975 177.100 176.094 0.052 0.000 1.054 113 V CA 0.731 63.058 62.300 0.045 0.000 1.161 113 V CB 0.279 32.136 31.823 0.057 0.000 0.916 113 V HN 0.994 nan 8.190 nan 0.000 0.490 114 E N 3.264 123.494 120.200 0.050 0.000 2.465 114 E HA 0.211 4.560 4.350 -0.002 0.000 0.260 114 E C 1.254 177.881 176.600 0.044 0.000 0.980 114 E CA 0.830 57.255 56.400 0.042 0.000 0.927 114 E CB 0.136 29.859 29.700 0.038 0.000 0.934 114 E HN 1.008 nan 8.360 nan 0.000 0.459 115 G N 3.677 112.499 108.800 0.037 0.000 2.268 115 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.240 115 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.240 115 G C 0.080 174.999 174.900 0.032 0.000 1.010 115 G CA 0.215 45.331 45.100 0.027 0.000 0.618 115 G HN 0.598 nan 8.290 nan 0.000 0.516 116 Q N 1.284 121.128 119.800 0.072 0.000 2.286 116 Q HA 0.379 4.718 4.340 -0.002 0.000 0.267 116 Q C 0.126 176.188 176.000 0.104 0.000 1.028 116 Q CA -0.001 55.873 55.803 0.118 0.000 0.901 116 Q CB 0.681 29.539 28.738 0.200 0.000 1.183 116 Q HN 0.363 nan 8.270 nan 0.000 0.392 117 Q N 2.557 122.397 119.800 0.067 0.000 2.260 117 Q HA 0.349 4.688 4.340 -0.002 0.000 0.242 117 Q C -2.134 173.925 176.000 0.099 0.000 0.932 117 Q CA -1.933 53.907 55.803 0.060 0.000 0.891 117 Q CB 0.329 29.057 28.738 -0.016 0.000 1.222 117 Q HN 0.413 nan 8.270 nan 0.000 0.453 118 P HA 0.106 nan 4.420 nan 0.000 0.269 118 P C -0.485 176.732 177.300 -0.139 0.000 1.209 118 P CA 0.248 63.334 63.100 -0.023 0.000 0.776 118 P CB 0.371 32.105 31.700 0.057 0.000 0.876 119 I N 2.507 122.918 120.570 -0.264 0.000 2.276 119 I HA 0.193 4.362 4.170 -0.002 0.000 0.290 119 I C 0.168 176.016 176.117 -0.450 0.000 1.109 119 I CA -0.526 60.616 61.300 -0.263 0.000 1.229 119 I CB 0.632 38.508 38.000 -0.207 0.000 1.452 119 I HN 0.055 nan 8.210 nan 0.000 0.497 120 V N 7.504 127.120 119.914 -0.497 0.000 2.547 120 V HA 0.628 4.747 4.120 -0.002 0.000 0.299 120 V C -0.290 175.515 176.094 -0.482 0.000 1.040 120 V CA -0.325 61.520 62.300 -0.759 0.000 0.913 120 V CB 1.640 32.958 31.823 -0.841 0.000 0.992 120 V HN 0.618 nan 8.190 nan 0.000 0.449 121 R N 4.313 124.549 120.500 -0.441 0.000 2.774 121 R HA 0.567 4.906 4.340 -0.002 0.000 0.272 121 R C -1.299 174.890 176.300 -0.185 0.000 1.000 121 R CA -0.874 55.058 56.100 -0.281 0.000 0.906 121 R CB 2.263 32.399 30.300 -0.273 0.000 1.227 121 R HN 0.685 nan 8.270 nan 0.000 0.468 122 K N 0.548 120.868 120.400 -0.134 0.000 2.156 122 K HA 0.483 4.802 4.320 -0.002 0.000 0.250 122 K C -0.330 176.226 176.600 -0.074 0.000 0.955 122 K CA -0.900 55.344 56.287 -0.073 0.000 0.855 122 K CB 2.069 34.534 32.500 -0.059 0.000 1.101 122 K HN 0.127 nan 8.250 nan 0.000 0.434 123 V N 3.057 122.938 119.914 -0.055 0.000 2.530 123 V HA 0.158 4.277 4.120 -0.002 0.000 0.282 123 V C 0.075 176.150 176.094 -0.031 0.000 1.048 123 V CA -0.389 61.859 62.300 -0.086 0.000 0.997 123 V CB 0.902 32.660 31.823 -0.108 0.000 0.987 123 V HN 0.590 nan 8.190 nan 0.000 0.477 124 V N 2.027 121.938 119.914 -0.005 0.000 3.001 124 V HA 0.667 4.786 4.120 -0.002 0.000 0.314 124 V C -0.477 175.655 176.094 0.064 0.000 1.099 124 V CA -0.947 61.374 62.300 0.036 0.000 0.989 124 V CB 2.214 34.068 31.823 0.052 0.000 1.040 124 V HN 0.773 nan 8.190 nan 0.000 0.434 125 E N 3.587 123.816 120.200 0.049 0.000 2.174 125 E HA 0.485 4.834 4.350 -0.002 0.000 0.282 125 E C -0.966 175.687 176.600 0.089 0.000 0.992 125 E CA -0.289 56.124 56.400 0.022 0.000 0.803 125 E CB 0.794 30.484 29.700 -0.017 0.000 1.090 125 E HN 1.003 nan 8.360 nan 0.000 0.396 126 H N 0.290 119.342 119.070 -0.031 0.000 2.918 126 H HA 0.735 5.290 4.556 -0.002 0.000 0.303 126 H C -0.604 174.700 175.328 -0.040 0.000 1.380 126 H CA -0.858 55.170 56.048 -0.034 0.000 1.134 126 H CB 1.717 31.470 29.762 -0.014 0.000 1.842 126 H HN 0.666 nan 8.280 nan 0.000 0.533 127 G N -0.007 108.787 108.800 -0.011 0.000 2.277 127 G HA2 0.107 4.066 3.960 -0.002 0.000 0.272 127 G HA3 0.107 4.066 3.960 -0.002 0.000 0.272 127 G C 0.106 175.022 174.900 0.027 0.000 1.692 127 G CA -0.258 44.807 45.100 -0.059 0.000 0.926 127 G HN 0.559 nan 8.290 nan 0.000 0.720 128 L N 0.880 122.150 121.223 0.079 0.000 2.201 128 L HA 0.147 4.486 4.340 -0.002 0.000 0.212 128 L C 1.955 178.918 176.870 0.155 0.000 1.105 128 L CA 1.365 56.261 54.840 0.093 0.000 0.775 128 L CB -0.228 41.886 42.059 0.091 0.000 0.913 128 L HN 0.538 nan 8.230 nan 0.000 0.440 129 F N -0.891 119.030 119.950 -0.047 0.000 2.060 129 F HA 0.310 4.836 4.527 -0.002 0.000 0.218 129 F C 0.658 176.386 175.800 -0.119 0.000 1.186 129 F CA -0.622 57.342 58.000 -0.060 0.000 1.281 129 F CB 0.017 38.996 39.000 -0.034 0.000 1.741 129 F HN -0.494 nan 8.300 nan 0.000 0.359 130 V N 4.498 124.117 119.914 -0.492 0.000 2.599 130 V HA 0.091 4.210 4.120 -0.002 0.000 0.300 130 V C -0.273 175.402 176.094 -0.699 0.000 1.034 130 V CA -0.395 61.513 62.300 -0.654 0.000 1.115 130 V CB 0.021 31.536 31.823 -0.513 0.000 0.934 130 V HN 0.164 nan 8.190 nan 0.000 0.485 131 K N 5.130 125.181 120.400 -0.583 0.000 2.258 131 K HA 0.434 4.753 4.320 -0.002 0.000 0.284 131 K C -0.441 175.844 176.600 -0.525 0.000 1.051 131 K CA -0.300 55.710 56.287 -0.461 0.000 0.923 131 K CB 0.732 33.082 32.500 -0.250 0.000 1.046 131 K HN 0.664 nan 8.250 nan 0.000 0.474 132 H N 0.214 119.160 119.070 -0.207 0.000 2.622 132 H HA 0.230 4.785 4.556 -0.002 0.000 0.363 132 H C -0.334 174.887 175.328 -0.179 0.000 1.151 132 H CA -0.708 55.229 56.048 -0.186 0.000 1.184 132 H CB 1.470 31.108 29.762 -0.205 0.000 1.643 132 H HN 0.499 nan 8.280 nan 0.000 0.531 133 C N 3.154 122.455 119.300 0.001 0.000 2.566 133 C HA 0.283 4.742 4.460 -0.002 0.000 0.393 133 C C 0.411 175.356 174.990 -0.076 0.000 1.309 133 C CA -0.118 58.875 59.018 -0.042 0.000 1.801 133 C CB -1.338 26.370 27.740 -0.053 0.000 2.493 133 C HN 0.543 nan 8.230 nan 0.000 0.575 134 K N 2.623 122.986 120.400 -0.061 0.000 2.502 134 K HA 0.488 4.807 4.320 -0.002 0.000 0.257 134 K C -1.203 175.340 176.600 -0.094 0.000 0.938 134 K CA -0.745 55.496 56.287 -0.077 0.000 0.819 134 K CB 1.778 34.295 32.500 0.027 0.000 1.333 134 K HN 0.298 nan 8.250 nan 0.000 0.434 135 V N 1.994 121.793 119.914 -0.191 0.000 2.529 135 V HA -0.031 4.088 4.120 -0.002 0.000 0.292 135 V C 0.435 176.473 176.094 -0.093 0.000 1.028 135 V CA 0.227 62.413 62.300 -0.190 0.000 1.074 135 V CB 0.531 32.211 31.823 -0.239 0.000 0.958 135 V HN 0.736 nan 8.190 nan 0.000 0.481 136 E N 4.150 124.295 120.200 -0.092 0.000 2.001 136 E HA 0.226 4.575 4.350 -0.002 0.000 0.279 136 E C 0.424 176.927 176.600 -0.163 0.000 1.045 136 E CA -0.363 55.985 56.400 -0.087 0.000 0.833 136 E CB 1.133 30.787 29.700 -0.078 0.000 1.077 136 E HN 0.554 nan 8.360 nan 0.000 0.397 137 V N 4.882 124.670 119.914 -0.209 0.000 2.649 137 V HA -0.079 4.040 4.120 -0.002 0.000 0.248 137 V C -0.101 175.626 176.094 -0.611 0.000 1.054 137 V CA 0.868 62.892 62.300 -0.461 0.000 1.073 137 V CB -0.285 31.194 31.823 -0.574 0.000 0.699 137 V HN 0.559 nan 8.190 nan 0.000 0.463 138 Y N -0.285 119.961 120.300 -0.090 0.000 2.328 138 Y HA 0.572 5.121 4.550 -0.002 0.000 0.333 138 Y C 0.060 175.923 175.900 -0.062 0.000 0.958 138 Y CA -0.932 57.121 58.100 -0.080 0.000 1.167 138 Y CB 0.828 39.250 38.460 -0.062 0.000 1.151 138 Y HN -0.008 nan 8.280 nan 0.000 0.470 139 L N 3.513 124.782 121.223 0.078 0.000 2.472 139 L HA 0.239 4.578 4.340 -0.002 0.000 0.260 139 L C -0.269 176.707 176.870 0.176 0.000 1.209 139 L CA -0.690 54.206 54.840 0.093 0.000 0.817 139 L CB 0.616 42.719 42.059 0.072 0.000 1.106 139 L HN 0.512 nan 8.230 nan 0.000 0.479 140 L N 1.582 122.900 121.223 0.157 0.000 2.264 140 L HA 0.335 4.674 4.340 -0.002 0.000 0.289 140 L C 0.437 177.389 176.870 0.136 0.000 1.044 140 L CA 0.213 55.132 54.840 0.132 0.000 0.807 140 L CB 1.139 43.242 42.059 0.073 0.000 1.192 140 L HN 0.705 nan 8.230 nan 0.000 0.425 141 E N 6.134 126.368 120.200 0.057 0.000 2.313 141 E HA 0.564 4.913 4.350 -0.002 0.000 0.276 141 E C -1.164 175.415 176.600 -0.036 0.000 1.031 141 E CA -0.315 55.971 56.400 -0.190 0.000 0.857 141 E CB 0.987 30.565 29.700 -0.204 0.000 1.040 141 E HN 0.664 nan 8.360 nan 0.000 0.408 142 L N 2.040 123.252 121.223 -0.018 0.000 2.436 142 L HA 0.415 4.754 4.340 -0.002 0.000 0.268 142 L C -0.392 176.529 176.870 0.085 0.000 0.974 142 L CA -1.284 53.612 54.840 0.094 0.000 0.826 142 L CB 2.438 44.622 42.059 0.208 0.000 1.291 142 L HN 0.476 nan 8.230 nan 0.000 0.406 143 K N 5.213 125.671 120.400 0.096 0.000 2.276 143 K HA 0.554 4.873 4.320 -0.002 0.000 0.285 143 K C -0.865 175.829 176.600 0.157 0.000 1.062 143 K CA -0.309 56.043 56.287 0.108 0.000 0.918 143 K CB 1.384 33.943 32.500 0.098 0.000 1.055 143 K HN 0.460 nan 8.250 nan 0.000 0.477 144 L N 2.763 124.108 121.223 0.203 0.000 2.334 144 L HA 0.599 4.938 4.340 -0.002 0.000 0.276 144 L C -0.001 177.108 176.870 0.398 0.000 1.014 144 L CA -1.030 53.989 54.840 0.297 0.000 0.815 144 L CB 1.685 43.959 42.059 0.358 0.000 1.268 144 L HN 0.810 nan 8.230 nan 0.000 0.428 145 C N -0.384 119.053 119.300 0.229 0.000 3.239 145 C HA 0.521 4.980 4.460 -0.002 0.000 0.329 145 C C -0.396 174.235 174.990 -0.598 0.000 1.252 145 C CA -0.980 57.983 59.018 -0.091 0.000 1.323 145 C CB 1.401 29.144 27.740 0.006 0.000 1.663 145 C HN 0.938 nan 8.230 nan 0.000 0.487 146 E N 0.776 120.354 120.200 -1.036 0.000 2.373 146 E HA 0.145 4.494 4.350 -0.002 0.000 0.263 146 E C 0.913 177.332 176.600 -0.302 0.000 1.073 146 E CA 0.053 56.005 56.400 -0.747 0.000 0.894 146 E CB 0.822 30.118 29.700 -0.673 0.000 1.008 146 E HN 0.753 nan 8.360 nan 0.000 0.420 147 N N 0.580 119.175 118.700 -0.175 0.000 2.223 147 N HA -0.172 4.567 4.740 -0.002 0.000 0.185 147 N C 1.396 176.852 175.510 -0.090 0.000 1.016 147 N CA 1.758 54.748 53.050 -0.099 0.000 0.863 147 N CB 0.112 38.578 38.487 -0.036 0.000 0.983 147 N HN 0.344 nan 8.380 nan 0.000 0.429 148 S N -2.465 113.182 115.700 -0.089 0.000 2.527 148 S HA 0.019 4.488 4.470 -0.002 0.000 0.222 148 S C 0.124 174.693 174.600 -0.052 0.000 0.985 148 S CA 0.224 58.390 58.200 -0.058 0.000 0.921 148 S CB 0.215 63.391 63.200 -0.041 0.000 0.772 148 S HN 0.256 nan 8.310 nan 0.000 0.529 149 D N 1.176 121.531 120.400 -0.075 0.000 2.586 149 D HA 0.382 5.021 4.640 -0.002 0.000 0.254 149 D C -2.682 173.591 176.300 -0.045 0.000 1.248 149 D CA -1.906 52.069 54.000 -0.042 0.000 0.843 149 D CB 1.445 42.237 40.800 -0.014 0.000 1.332 149 D HN -0.020 nan 8.370 nan 0.000 0.523 150 P HA 0.001 nan 4.420 nan 0.000 0.242 150 P C 1.265 178.574 177.300 0.015 0.000 1.197 150 P CA 0.722 63.814 63.100 -0.014 0.000 0.765 150 P CB 0.269 31.962 31.700 -0.010 0.000 0.936 151 T N -4.632 109.932 114.554 0.018 0.000 3.044 151 T HA 0.031 4.380 4.350 -0.002 0.000 0.255 151 T C 0.945 175.674 174.700 0.048 0.000 1.073 151 T CA 0.139 62.257 62.100 0.030 0.000 1.125 151 T CB -0.874 68.007 68.868 0.023 0.000 0.908 151 T HN -0.122 nan 8.240 nan 0.000 0.480 152 N N 2.316 121.053 118.700 0.061 0.000 2.602 152 N HA 0.324 5.063 4.740 -0.002 0.000 0.238 152 N C -0.733 174.869 175.510 0.153 0.000 1.084 152 N CA -0.505 52.609 53.050 0.107 0.000 0.952 152 N CB 0.985 39.552 38.487 0.134 0.000 1.244 152 N HN 0.406 nan 8.380 nan 0.000 0.512 153 V N 3.022 123.016 119.914 0.133 0.000 2.384 153 V HA 0.554 4.673 4.120 -0.002 0.000 0.287 153 V C -0.616 175.564 176.094 0.144 0.000 1.020 153 V CA -0.883 61.514 62.300 0.161 0.000 0.850 153 V CB 0.975 32.867 31.823 0.115 0.000 0.987 153 V HN 0.218 nan 8.190 nan 0.000 0.436 154 L N 4.227 125.557 121.223 0.178 0.000 2.379 154 L HA 0.581 4.920 4.340 -0.002 0.000 0.269 154 L C 0.608 177.515 176.870 0.062 0.000 1.084 154 L CA 0.303 55.191 54.840 0.080 0.000 0.802 154 L CB 1.484 43.544 42.059 0.001 0.000 1.175 154 L HN 0.919 nan 8.230 nan 0.000 0.448 155 S N 0.690 116.396 115.700 0.009 0.000 2.454 155 S HA 0.559 5.028 4.470 -0.002 0.000 0.306 155 S C -0.714 173.826 174.600 -0.100 0.000 1.100 155 S CA -0.341 57.838 58.200 -0.035 0.000 1.087 155 S CB 0.984 64.157 63.200 -0.044 0.000 1.019 155 S HN 0.717 nan 8.310 nan 0.000 0.480 156 C N 4.476 123.677 119.300 -0.165 0.000 2.994 156 C HA 0.635 5.094 4.460 -0.002 0.000 0.304 156 C C -1.333 173.357 174.990 -0.499 0.000 1.273 156 C CA -0.576 58.261 59.018 -0.301 0.000 1.537 156 C CB 1.374 28.920 27.740 -0.323 0.000 2.001 156 C HN 0.972 nan 8.230 nan 0.000 0.471 157 H N 2.066 120.890 119.070 -0.410 0.000 2.481 157 H HA 0.558 5.113 4.556 -0.002 0.000 0.333 157 H C -1.252 173.787 175.328 -0.482 0.000 1.066 157 H CA 0.136 56.013 56.048 -0.285 0.000 1.209 157 H CB 1.308 30.971 29.762 -0.166 0.000 1.445 157 H HN 0.481 nan 8.280 nan 0.000 0.488 158 F N 0.234 120.223 119.950 0.065 0.000 2.563 158 F HA 0.177 4.703 4.527 -0.002 0.000 0.316 158 F C 0.819 176.621 175.800 0.003 0.000 1.076 158 F CA -0.687 57.323 58.000 0.017 0.000 0.921 158 F CB 1.952 40.945 39.000 -0.011 0.000 1.209 158 F HN 0.316 nan 8.300 nan 0.000 0.462 159 S N 1.283 117.091 115.700 0.181 0.000 2.576 159 S HA 0.128 4.597 4.470 -0.002 0.000 0.276 159 S C 1.199 175.824 174.600 0.042 0.000 1.339 159 S CA -0.366 57.876 58.200 0.070 0.000 1.039 159 S CB 0.745 63.969 63.200 0.040 0.000 0.902 159 S HN 0.734 nan 8.310 nan 0.000 0.516 160 K N 2.829 123.206 120.400 -0.039 0.000 2.281 160 K HA -0.080 4.239 4.320 -0.002 0.000 0.203 160 K C 1.801 178.369 176.600 -0.054 0.000 1.046 160 K CA 1.329 57.563 56.287 -0.088 0.000 0.938 160 K CB -0.218 32.145 32.500 -0.228 0.000 0.737 160 K HN 0.679 nan 8.250 nan 0.000 0.458 161 A N 0.891 123.697 122.820 -0.023 0.000 2.218 161 A HA -0.013 4.306 4.320 -0.002 0.000 0.209 161 A C 0.128 177.714 177.584 0.004 0.000 1.168 161 A CA 0.194 52.235 52.037 0.007 0.000 0.804 161 A CB 0.063 19.079 19.000 0.027 0.000 0.834 161 A HN 0.101 nan 8.150 nan 0.000 0.482 162 D N 1.110 121.518 120.400 0.014 0.000 2.368 162 D HA 0.298 4.937 4.640 -0.002 0.000 0.240 162 D C 0.782 177.057 176.300 -0.041 0.000 1.169 162 D CA 0.874 54.884 54.000 0.015 0.000 0.906 162 D CB 0.947 41.798 40.800 0.086 0.000 1.187 162 D HN 0.384 nan 8.370 nan 0.000 0.435 163 T N -1.525 112.997 114.554 -0.052 0.000 2.944 163 T HA 0.265 4.614 4.350 -0.002 0.000 0.284 163 T C 1.698 176.321 174.700 -0.128 0.000 1.010 163 T CA -0.868 61.186 62.100 -0.077 0.000 1.025 163 T CB 0.849 69.686 68.868 -0.053 0.000 1.079 163 T HN 0.090 nan 8.240 nan 0.000 0.516 164 I N 1.087 121.580 120.570 -0.129 0.000 2.248 164 I HA -0.170 3.999 4.170 -0.002 0.000 0.248 164 I C 2.872 178.914 176.117 -0.126 0.000 1.107 164 I CA 1.721 62.932 61.300 -0.149 0.000 1.373 164 I CB -2.090 35.838 38.000 -0.121 0.000 1.055 164 I HN 0.910 nan 8.210 nan 0.000 0.418 165 A N 0.087 122.855 122.820 -0.087 0.000 1.933 165 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 165 A C 2.426 179.982 177.584 -0.046 0.000 1.175 165 A CA 2.227 54.229 52.037 -0.058 0.000 0.628 165 A CB -0.995 17.981 19.000 -0.039 0.000 0.814 165 A HN 0.411 nan 8.150 nan 0.000 0.444 166 T N 0.403 114.925 114.554 -0.052 0.000 2.788 166 T HA -0.088 4.261 4.350 -0.002 0.000 0.268 166 T C 1.740 176.431 174.700 -0.015 0.000 1.044 166 T CA 1.540 63.636 62.100 -0.008 0.000 1.139 166 T CB -0.413 68.469 68.868 0.023 0.000 0.867 166 T HN 0.466 nan 8.240 nan 0.000 0.454 167 I N 0.850 121.297 120.570 -0.204 0.000 2.315 167 I HA -0.123 4.046 4.170 -0.002 0.000 0.248 167 I C 2.705 178.787 176.117 -0.059 0.000 1.117 167 I CA 1.247 62.357 61.300 -0.317 0.000 1.404 167 I CB -0.354 37.309 38.000 -0.561 0.000 1.071 167 I HN 0.330 nan 8.210 nan 0.000 0.419 168 E N 1.787 121.957 120.200 -0.049 0.000 2.072 168 E HA -0.276 4.073 4.350 -0.002 0.000 0.191 168 E C 2.241 178.867 176.600 0.043 0.000 0.985 168 E CA 1.120 57.524 56.400 0.006 0.000 0.801 168 E CB 0.034 29.726 29.700 -0.014 0.000 0.750 168 E HN 0.331 nan 8.360 nan 0.000 0.452 169 K N 0.817 121.238 120.400 0.035 0.000 2.074 169 K HA -0.207 4.112 4.320 -0.002 0.000 0.209 169 K C 1.142 177.783 176.600 0.069 0.000 1.048 169 K CA 1.338 57.653 56.287 0.047 0.000 0.926 169 K CB -0.056 32.468 32.500 0.041 0.000 0.713 169 K HN -0.008 nan 8.250 nan 0.000 0.444 173 K N 1.833 122.255 120.400 0.037 0.000 1.965 173 K HA -0.014 4.305 4.320 -0.002 0.000 0.214 173 K C 1.838 178.400 176.600 -0.063 0.000 1.046 173 K CA 1.603 57.886 56.287 -0.006 0.000 0.944 173 K CB -0.141 32.350 32.500 -0.015 0.000 0.726 173 K HN 0.017 nan 8.250 nan 0.000 0.441 174 L N -0.068 121.052 121.223 -0.172 0.000 2.010 174 L HA -0.238 4.101 4.340 -0.002 0.000 0.219 174 L C 2.191 178.837 176.870 -0.374 0.000 1.077 174 L CA 1.662 56.263 54.840 -0.397 0.000 0.773 174 L CB -0.607 40.978 42.059 -0.790 0.000 0.892 174 L HN 0.213 nan 8.230 nan 0.000 0.436 175 F N -0.878 119.092 119.950 0.033 0.000 2.732 175 F HA 0.159 4.685 4.527 -0.002 0.000 0.303 175 F C 0.759 176.573 175.800 0.023 0.000 1.110 175 F CA -0.569 57.449 58.000 0.030 0.000 1.355 175 F CB -0.884 38.139 39.000 0.037 0.000 1.081 175 F HN 0.088 nan 8.300 nan 0.000 0.565 176 N N 1.671 120.445 118.700 0.123 0.000 2.608 176 N HA -0.213 4.526 4.740 -0.002 0.000 0.273 176 N C -1.028 174.535 175.510 0.088 0.000 1.133 176 N CA 0.280 53.378 53.050 0.081 0.000 0.726 176 N CB -1.010 37.513 38.487 0.060 0.000 0.890 176 N HN 0.296 nan 8.380 nan 0.000 0.548 177 I N 1.657 122.280 120.570 0.089 0.000 2.355 177 I HA 0.362 4.531 4.170 -0.002 0.000 0.288 177 I C -1.794 174.351 176.117 0.046 0.000 0.999 177 I CA -2.003 59.340 61.300 0.071 0.000 1.163 177 I CB 1.529 39.584 38.000 0.093 0.000 1.316 177 I HN 0.095 nan 8.210 nan 0.000 0.454 178 P HA 0.031 nan 4.420 nan 0.000 0.265 178 P C 0.659 177.969 177.300 0.017 0.000 1.193 178 P CA 0.002 63.112 63.100 0.017 0.000 0.765 178 P CB 0.936 32.640 31.700 0.006 0.000 0.823 179 A N 3.615 126.444 122.820 0.015 0.000 1.917 179 A HA -0.232 4.087 4.320 -0.002 0.000 0.219 179 A C 1.864 179.455 177.584 0.012 0.000 1.182 179 A CA 1.546 53.592 52.037 0.015 0.000 0.633 179 A CB -0.763 18.244 19.000 0.012 0.000 0.819 179 A HN 0.517 nan 8.150 nan 0.000 0.448 180 E N -0.746 119.457 120.200 0.005 0.000 2.502 180 E HA -0.009 4.340 4.350 -0.002 0.000 0.194 180 E C 0.614 177.210 176.600 -0.006 0.000 1.062 180 E CA 0.080 56.480 56.400 0.000 0.000 0.867 180 E CB -0.114 29.583 29.700 -0.005 0.000 0.888 180 E HN 0.479 nan 8.360 nan 0.000 0.510 181 R N 1.690 122.187 120.500 -0.005 0.000 2.267 181 R HA 0.060 4.399 4.340 -0.002 0.000 0.319 181 R C -0.084 176.221 176.300 0.009 0.000 1.067 181 R CA -0.071 56.017 56.100 -0.020 0.000 0.936 181 R CB 0.364 30.651 30.300 -0.022 0.000 1.006 181 R HN -0.121 nan 8.270 nan 0.000 0.452 182 E N 2.450 122.654 120.200 0.007 0.000 2.383 182 E HA 0.141 4.490 4.350 -0.002 0.000 0.264 182 E C -0.822 175.901 176.600 0.205 0.000 1.050 182 E CA -0.135 56.331 56.400 0.110 0.000 0.896 182 E CB 0.683 30.489 29.700 0.177 0.000 0.982 182 E HN 0.776 nan 8.360 nan 0.000 0.424 183 T N 1.594 116.303 114.554 0.258 0.000 2.916 183 T HA 0.605 4.954 4.350 -0.002 0.000 0.292 183 T C -0.316 174.483 174.700 0.166 0.000 1.055 183 T CA -1.074 61.189 62.100 0.273 0.000 1.009 183 T CB 1.481 70.424 68.868 0.125 0.000 1.118 183 T HN 0.413 nan 8.240 nan 0.000 0.497 184 R N 0.286 120.824 120.500 0.064 0.000 2.599 184 R HA 0.646 4.985 4.340 -0.002 0.000 0.295 184 R C -1.561 174.502 176.300 -0.396 0.000 0.963 184 R CA -1.010 54.892 56.100 -0.329 0.000 0.883 184 R CB 1.975 31.936 30.300 -0.565 0.000 1.171 184 R HN 0.483 nan 8.270 nan 0.000 0.450 185 L N 3.109 124.006 121.223 -0.543 0.000 2.305 185 L HA 0.477 4.816 4.340 -0.002 0.000 0.284 185 L C -1.613 174.961 176.870 -0.494 0.000 1.013 185 L CA -0.412 54.216 54.840 -0.354 0.000 0.819 185 L CB 0.874 42.816 42.059 -0.194 0.000 1.227 185 L HN 0.537 nan 8.230 nan 0.000 0.417 186 W N 4.328 125.627 121.300 -0.002 0.000 2.573 186 W HA 0.490 5.149 4.660 -0.002 0.000 0.326 186 W C -0.084 176.507 176.519 0.118 0.000 1.049 186 W CA -0.465 56.908 57.345 0.047 0.000 1.220 186 W CB 1.371 30.826 29.460 -0.008 0.000 1.373 186 W HN 0.508 nan 8.180 nan 0.000 0.507 187 N N 3.502 122.439 118.700 0.395 0.000 2.483 187 N HA 0.226 4.965 4.740 -0.002 0.000 0.267 187 N C -1.570 174.108 175.510 0.281 0.000 0.998 187 N CA -0.696 52.520 53.050 0.276 0.000 0.918 187 N CB 1.043 39.622 38.487 0.154 0.000 1.215 187 N HN 0.476 nan 8.380 nan 0.000 0.500 188 K N 4.061 124.603 120.400 0.237 0.000 2.507 188 K HA 0.256 4.575 4.320 -0.002 0.000 0.253 188 K C -1.722 174.942 176.600 0.106 0.000 0.969 188 K CA -0.575 55.743 56.287 0.052 0.000 0.908 188 K CB 0.725 33.015 32.500 -0.349 0.000 1.127 188 K HN 0.546 nan 8.250 nan 0.000 0.437 192 N N 0.186 118.810 118.700 -0.126 0.000 2.926 192 N HA -0.113 4.626 4.740 -0.002 0.000 0.192 192 N C -0.301 175.128 175.510 -0.134 0.000 1.055 192 N CA 1.954 54.935 53.050 -0.115 0.000 1.022 192 N CB -1.005 37.440 38.487 -0.070 0.000 0.974 192 N HN 0.622 nan 8.380 nan 0.000 0.569 193 T N -0.826 113.642 114.554 -0.144 0.000 2.894 193 T HA 0.555 4.904 4.350 -0.002 0.000 0.309 193 T C -1.521 173.094 174.700 -0.142 0.000 1.208 193 T CA -0.462 61.560 62.100 -0.129 0.000 1.016 193 T CB 0.545 69.402 68.868 -0.019 0.000 1.192 193 T HN 0.072 nan 8.240 nan 0.000 0.491 194 Y N 2.329 122.624 120.300 -0.007 0.000 2.465 194 Y HA 0.344 4.893 4.550 -0.002 0.000 0.331 194 Y C 1.055 177.095 175.900 0.235 0.000 1.102 194 Y CA -0.067 58.080 58.100 0.079 0.000 1.358 194 Y CB 0.524 38.917 38.460 -0.111 0.000 1.213 194 Y HN 0.534 nan 8.280 nan 0.000 0.525 195 E N 3.071 123.510 120.200 0.398 0.000 2.231 195 E HA 0.153 4.502 4.350 -0.002 0.000 0.277 195 E C -1.029 175.775 176.600 0.341 0.000 0.999 195 E CA -0.849 55.742 56.400 0.318 0.000 0.827 195 E CB 0.981 30.781 29.700 0.167 0.000 1.101 195 E HN 0.641 nan 8.360 nan 0.000 0.393 196 Q N 4.221 124.082 119.800 0.102 0.000 2.296 196 Q HA 0.181 4.520 4.340 -0.002 0.000 0.257 196 Q C -0.993 174.871 176.000 -0.226 0.000 0.942 196 Q CA -0.909 54.682 55.803 -0.352 0.000 0.939 196 Q CB 0.638 28.959 28.738 -0.696 0.000 1.198 196 Q HN 0.378 nan 8.270 nan 0.000 0.429 197 L N 3.880 124.964 121.223 -0.232 0.000 2.433 197 L HA 0.093 4.432 4.340 -0.002 0.000 0.284 197 L C 0.669 177.417 176.870 -0.203 0.000 1.120 197 L CA 0.789 55.530 54.840 -0.164 0.000 0.879 197 L CB 0.478 42.460 42.059 -0.129 0.000 1.232 197 L HN 0.724 nan 8.230 nan 0.000 0.454 198 S N 1.599 117.202 115.700 -0.162 0.000 2.527 198 S HA 0.092 4.561 4.470 -0.002 0.000 0.227 198 S C 0.963 175.497 174.600 -0.109 0.000 1.059 198 S CA -0.021 58.086 58.200 -0.154 0.000 0.919 198 S CB 0.294 63.409 63.200 -0.141 0.000 0.805 198 S HN 0.503 nan 8.310 nan 0.000 0.500 199 K N 2.892 123.238 120.400 -0.089 0.000 2.127 199 K HA 0.246 4.565 4.320 -0.002 0.000 0.261 199 K C 0.490 177.047 176.600 -0.073 0.000 1.129 199 K CA -0.116 56.128 56.287 -0.070 0.000 0.993 199 K CB -0.188 32.278 32.500 -0.057 0.000 1.410 199 K HN 0.260 nan 8.250 nan 0.000 0.380 200 L N 2.005 123.185 121.223 -0.071 0.000 2.450 200 L HA -0.154 4.185 4.340 -0.002 0.000 0.224 200 L C 1.625 178.461 176.870 -0.057 0.000 1.149 200 L CA 0.482 55.281 54.840 -0.068 0.000 0.816 200 L CB -0.355 41.669 42.059 -0.058 0.000 0.932 200 L HN 0.646 nan 8.230 nan 0.000 0.449 201 D N 0.847 121.217 120.400 -0.050 0.000 2.117 201 D HA -0.097 4.542 4.640 -0.002 0.000 0.198 201 D C 0.794 177.068 176.300 -0.043 0.000 0.982 201 D CA 0.622 54.598 54.000 -0.041 0.000 0.828 201 D CB 0.002 40.780 40.800 -0.036 0.000 0.967 201 D HN 0.417 nan 8.370 nan 0.000 0.464 202 N N -0.419 118.251 118.700 -0.050 0.000 2.493 202 N HA 0.098 4.837 4.740 -0.002 0.000 0.275 202 N C -0.282 175.192 175.510 -0.059 0.000 1.186 202 N CA -0.387 52.633 53.050 -0.049 0.000 0.978 202 N CB 0.383 38.843 38.487 -0.046 0.000 1.184 202 N HN -0.049 nan 8.380 nan 0.000 0.487 203 T N -2.054 112.469 114.554 -0.052 0.000 2.813 203 T HA 0.233 4.582 4.350 -0.002 0.000 0.297 203 T C 1.650 176.301 174.700 -0.081 0.000 1.036 203 T CA -0.684 61.381 62.100 -0.058 0.000 1.044 203 T CB 0.164 69.010 68.868 -0.036 0.000 0.993 203 T HN 0.489 nan 8.240 nan 0.000 0.535 204 I N 0.590 121.102 120.570 -0.097 0.000 2.248 204 I HA -0.254 3.915 4.170 -0.002 0.000 0.248 204 I C 3.025 179.068 176.117 -0.123 0.000 1.107 204 I CA 1.777 63.004 61.300 -0.122 0.000 1.373 204 I CB -0.417 37.511 38.000 -0.120 0.000 1.055 204 I HN 0.822 nan 8.210 nan 0.000 0.418 205 Q N 0.602 120.345 119.800 -0.094 0.000 2.079 205 Q HA -0.234 4.105 4.340 -0.002 0.000 0.200 205 Q C 1.761 177.713 176.000 -0.080 0.000 0.974 205 Q CA 1.661 57.411 55.803 -0.088 0.000 0.840 205 Q CB 0.103 28.819 28.738 -0.037 0.000 0.898 205 Q HN 0.429 nan 8.270 nan 0.000 0.430 206 D N 0.072 120.436 120.400 -0.060 0.000 2.117 206 D HA -0.141 4.498 4.640 -0.002 0.000 0.197 206 D C 1.527 177.785 176.300 -0.070 0.000 0.987 206 D CA 1.446 55.416 54.000 -0.050 0.000 0.829 206 D CB -0.158 40.617 40.800 -0.041 0.000 0.961 206 D HN 0.381 nan 8.370 nan 0.000 0.460 207 A N -0.015 122.750 122.820 -0.091 0.000 2.168 207 A HA 0.273 4.593 4.320 -0.002 0.000 0.215 207 A C 1.660 179.160 177.584 -0.139 0.000 1.152 207 A CA 1.188 53.166 52.037 -0.098 0.000 0.716 207 A CB -0.469 18.469 19.000 -0.103 0.000 0.794 207 A HN 0.273 nan 8.150 nan 0.000 0.465 208 G N -0.351 108.335 108.800 -0.191 0.000 2.338 208 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.296 208 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.296 208 G C -0.042 174.537 174.900 -0.534 0.000 1.040 208 G CA 0.429 45.328 45.100 -0.334 0.000 1.004 208 G HN 0.511 nan 8.290 nan 0.000 0.509 209 L N -0.973 120.003 121.223 -0.413 0.000 2.436 209 L HA 0.570 4.909 4.340 -0.002 0.000 0.265 209 L C 0.565 177.104 176.870 -0.552 0.000 1.168 209 L CA -0.884 53.719 54.840 -0.394 0.000 0.815 209 L CB 0.533 42.473 42.059 -0.199 0.000 1.109 209 L HN 0.172 nan 8.230 nan 0.000 0.462 210 Y N 0.013 120.116 120.300 -0.328 0.000 2.446 210 Y HA 0.243 4.792 4.550 -0.002 0.000 0.338 210 Y C 0.205 176.025 175.900 -0.134 0.000 1.055 210 Y CA -0.954 56.963 58.100 -0.306 0.000 1.101 210 Y CB 1.044 39.117 38.460 -0.644 0.000 1.221 210 Y HN 0.441 nan 8.280 nan 0.000 0.460 211 Q N 1.256 121.116 119.800 0.100 0.000 2.368 211 Q HA -0.015 4.324 4.340 -0.002 0.000 0.331 211 Q C 1.206 177.278 176.000 0.120 0.000 1.086 211 Q CA 1.545 57.401 55.803 0.089 0.000 1.031 211 Q CB 0.145 28.932 28.738 0.082 0.000 1.125 211 Q HN 1.096 nan 8.270 nan 0.000 0.389 212 G N 2.395 111.249 108.800 0.090 0.000 2.196 212 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.268 212 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.268 212 G C 0.310 175.296 174.900 0.143 0.000 0.975 212 G CA 0.842 46.000 45.100 0.096 0.000 0.648 212 G HN 0.633 nan 8.290 nan 0.000 0.538 213 Q N 0.133 120.038 119.800 0.174 0.000 2.361 213 Q HA 0.415 4.754 4.340 -0.002 0.000 0.276 213 Q C 0.373 176.481 176.000 0.180 0.000 1.022 213 Q CA -0.147 55.802 55.803 0.244 0.000 0.898 213 Q CB 0.699 29.549 28.738 0.186 0.000 1.246 213 Q HN 0.294 nan 8.270 nan 0.000 0.410 214 V N 5.270 125.300 119.914 0.195 0.000 2.567 214 V HA 0.403 4.522 4.120 -0.002 0.000 0.289 214 V C -0.340 175.859 176.094 0.175 0.000 1.049 214 V CA -0.664 61.733 62.300 0.161 0.000 0.969 214 V CB 0.881 32.789 31.823 0.142 0.000 0.995 214 V HN 0.687 nan 8.190 nan 0.000 0.471 215 L N 3.903 125.223 121.223 0.160 0.000 2.434 215 L HA 0.969 5.308 4.340 -0.002 0.000 0.260 215 L C -0.629 176.337 176.870 0.160 0.000 0.983 215 L CA -0.978 53.964 54.840 0.170 0.000 0.820 215 L CB 1.807 43.939 42.059 0.122 0.000 1.361 215 L HN 0.484 nan 8.230 nan 0.000 0.410 216 V N 2.142 122.167 119.914 0.184 0.000 2.588 216 V HA 0.692 4.811 4.120 -0.002 0.000 0.304 216 V C -0.927 175.257 176.094 0.151 0.000 1.042 216 V CA -0.572 61.807 62.300 0.131 0.000 0.877 216 V CB 1.735 33.615 31.823 0.095 0.000 0.996 216 V HN 0.949 nan 8.190 nan 0.000 0.425 217 I N 4.906 125.513 120.570 0.061 0.000 2.336 217 I HA 0.535 4.704 4.170 -0.002 0.000 0.292 217 I C -0.104 176.067 176.117 0.091 0.000 0.991 217 I CA -0.136 61.208 61.300 0.073 0.000 1.227 217 I CB 1.055 39.095 38.000 0.068 0.000 1.366 217 I HN 0.944 nan 8.210 nan 0.000 0.466 218 E N 9.514 129.832 120.200 0.197 0.000 2.102 218 E HA 0.465 4.814 4.350 -0.002 0.000 0.263 218 E C -2.625 174.167 176.600 0.320 0.000 0.894 218 E CA -2.260 54.296 56.400 0.261 0.000 0.746 218 E CB 1.340 31.301 29.700 0.436 0.000 1.129 218 E HN 0.308 nan 8.360 nan 0.000 0.416 219 P HA 0.084 nan 4.420 nan 0.000 0.284 219 P C -0.909 176.396 177.300 0.008 0.000 1.253 219 P CA -0.371 62.805 63.100 0.127 0.000 0.800 219 P CB 0.731 32.456 31.700 0.041 0.000 0.961 220 Q N 2.783 122.389 119.800 -0.324 0.000 2.311 220 Q HA 0.058 4.397 4.340 -0.002 0.000 0.272 220 Q C 0.123 175.859 176.000 -0.440 0.000 1.012 220 Q CA -0.171 55.089 55.803 -0.906 0.000 0.891 220 Q CB 0.171 28.122 28.738 -1.312 0.000 1.201 220 Q HN 0.372 nan 8.270 nan 0.000 0.391 221 N N 2.636 121.111 118.700 -0.374 0.000 2.374 221 N HA -0.096 4.643 4.740 -0.002 0.000 0.241 221 N C 1.009 176.390 175.510 -0.214 0.000 1.262 221 N CA 0.860 53.780 53.050 -0.216 0.000 0.880 221 N CB 0.536 38.928 38.487 -0.158 0.000 1.105 221 N HN 0.844 nan 8.380 nan 0.000 0.438 222 E N 1.338 121.456 120.200 -0.136 0.000 2.130 222 E HA -0.247 4.103 4.350 -0.002 0.000 0.196 222 E C 1.052 177.585 176.600 -0.112 0.000 0.998 222 E CA 1.932 58.265 56.400 -0.111 0.000 0.806 222 E CB -0.747 28.909 29.700 -0.072 0.000 0.738 222 E HN 0.796 nan 8.360 nan 0.000 0.459 223 D N -2.071 118.265 120.400 -0.105 0.000 2.378 223 D HA 0.225 4.864 4.640 -0.002 0.000 0.227 223 D C 1.521 177.756 176.300 -0.109 0.000 1.012 223 D CA 1.269 55.216 54.000 -0.087 0.000 0.905 223 D CB 0.005 40.767 40.800 -0.064 0.000 0.895 223 D HN 0.935 nan 8.370 nan 0.000 0.532 224 G N -0.286 108.407 108.800 -0.179 0.000 2.232 224 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.226 224 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.226 224 G C 0.566 175.300 174.900 -0.276 0.000 0.996 224 G CA 0.304 45.272 45.100 -0.220 0.000 0.626 224 G HN 0.752 nan 8.290 nan 0.000 0.509 225 T N -1.643 112.793 114.554 -0.197 0.000 2.813 225 T HA 0.461 4.810 4.350 -0.002 0.000 0.297 225 T C -0.060 174.490 174.700 -0.249 0.000 1.036 225 T CA 0.093 62.123 62.100 -0.117 0.000 1.044 225 T CB 1.277 70.124 68.868 -0.034 0.000 0.993 225 T HN 0.405 nan 8.240 nan 0.000 0.535 226 W N 1.166 122.474 121.300 0.013 0.000 2.529 226 W HA 0.432 5.091 4.660 -0.002 0.000 0.321 226 W C -1.813 174.707 176.519 0.002 0.000 1.047 226 W CA -2.337 55.020 57.345 0.021 0.000 1.216 226 W CB 1.338 30.826 29.460 0.047 0.000 1.357 226 W HN 0.533 nan 8.180 nan 0.000 0.489 227 P HA -0.167 nan 4.420 nan 0.000 0.218 227 P C 0.138 177.472 177.300 0.057 0.000 1.146 227 P CA 1.461 64.618 63.100 0.095 0.000 0.813 227 P CB 0.202 31.945 31.700 0.072 0.000 0.778 228 R N 0.000 120.542 120.500 0.071 0.000 2.786 228 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 228 R CA 0.000 56.073 56.100 -0.045 0.000 0.921 228 R CB 0.000 30.170 30.300 -0.216 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535