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 2bdl_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDSVDYRKK GYVTPVKNQG QcGSCWAFSS VGALEGQLKK KTGKLLNLSP DATA SEQUENCE QNLVDcVSEN DGcGGGYMTN AFQYVQKNRG IDSEDAYPYV GQEEScMYNP DATA SEQUENCE TGKAAKCRGY REIPEGNEKA LKRAVARVGP VSVAIDASLT SFQFYSKGVY DATA SEQUENCE YDEScNSDNL NHAVLAVGYG IQKGNKHWII KNSWGENWGN KGYILMARNK DATA SEQUENCE NNAcGIANLA SFPKM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.634 177.584 0.084 0.000 1.274 1 A CA 0.000 52.083 52.037 0.076 0.000 0.836 1 A CB 0.000 19.050 19.000 0.083 0.000 0.831 2 P HA 0.337 nan 4.420 nan 0.000 0.272 2 P C -0.296 177.092 177.300 0.145 0.000 1.240 2 P CA -0.075 63.065 63.100 0.068 0.000 0.791 2 P CB 0.679 32.375 31.700 -0.007 0.000 0.978 3 D N -1.029 119.413 120.400 0.070 0.000 2.219 3 D HA -0.023 4.617 4.640 0.000 0.000 0.205 3 D C 0.618 176.987 176.300 0.115 0.000 0.970 3 D CA 1.274 55.320 54.000 0.076 0.000 0.851 3 D CB 0.151 40.952 40.800 0.002 0.000 0.943 3 D HN 0.339 nan 8.370 nan 0.000 0.488 4 S N -0.685 114.997 115.700 -0.030 0.000 2.543 4 S HA 0.533 5.003 4.470 0.000 0.000 0.273 4 S C -1.743 172.606 174.600 -0.419 0.000 1.152 4 S CA -0.696 57.361 58.200 -0.239 0.000 0.910 4 S CB 1.584 64.692 63.200 -0.152 0.000 1.105 4 S HN -0.148 nan 8.310 nan 0.000 0.465 5 V N 3.331 122.835 119.914 -0.684 0.000 2.891 5 V HA 0.643 4.763 4.120 0.000 0.000 0.304 5 V C -2.096 173.733 176.094 -0.442 0.000 1.171 5 V CA -0.510 61.452 62.300 -0.564 0.000 0.943 5 V CB 2.227 33.678 31.823 -0.620 0.000 1.037 5 V HN 0.981 nan 8.190 nan 0.000 0.427 6 D N 4.140 124.328 120.400 -0.354 0.000 2.440 6 D HA 0.330 4.970 4.640 0.000 0.000 0.252 6 D C -0.010 176.160 176.300 -0.217 0.000 1.180 6 D CA -0.188 53.695 54.000 -0.194 0.000 0.894 6 D CB 1.206 41.929 40.800 -0.128 0.000 1.111 6 D HN 0.511 nan 8.370 nan 0.000 0.544 7 Y N 2.101 122.328 120.300 -0.123 0.000 2.571 7 Y HA 0.012 4.562 4.550 0.000 0.000 0.294 7 Y C 2.223 178.110 175.900 -0.021 0.000 1.141 7 Y CA 0.654 58.664 58.100 -0.149 0.000 1.308 7 Y CB 0.208 38.563 38.460 -0.175 0.000 1.002 7 Y HN 0.292 nan 8.280 nan 0.000 0.551 8 R N 0.247 120.812 120.500 0.108 0.000 2.096 8 R HA -0.137 4.203 4.340 0.000 0.000 0.235 8 R C 1.766 178.095 176.300 0.047 0.000 1.127 8 R CA 1.355 57.504 56.100 0.081 0.000 0.968 8 R CB -0.197 30.089 30.300 -0.022 0.000 0.861 8 R HN 0.284 nan 8.270 nan 0.000 0.440 9 K N 0.413 120.805 120.400 -0.013 0.000 2.432 9 K HA -0.029 4.291 4.320 0.000 0.000 0.196 9 K C 1.298 177.893 176.600 -0.008 0.000 1.038 9 K CA 0.684 56.955 56.287 -0.027 0.000 0.986 9 K CB 0.236 32.694 32.500 -0.070 0.000 0.782 9 K HN 0.087 nan 8.250 nan 0.000 0.485 10 K N -0.212 120.196 120.400 0.013 0.000 2.374 10 K HA 0.055 4.375 4.320 0.000 0.000 0.196 10 K C 0.590 177.360 176.600 0.283 0.000 1.023 10 K CA 0.343 56.682 56.287 0.086 0.000 1.103 10 K CB 0.833 33.289 32.500 -0.072 0.000 0.848 10 K HN 0.256 nan 8.250 nan 0.000 0.528 11 G N 0.921 109.860 108.800 0.232 0.000 2.176 11 G HA2 -0.297 3.663 3.960 0.000 0.000 0.252 11 G HA3 -0.297 3.663 3.960 0.000 0.000 0.252 11 G C 0.254 175.315 174.900 0.268 0.000 1.024 11 G CA 0.116 45.341 45.100 0.209 0.000 0.755 11 G HN 0.468 nan 8.290 nan 0.000 0.507 12 Y N -1.008 119.361 120.300 0.115 0.000 2.482 12 Y HA 0.384 4.934 4.550 0.000 0.000 0.270 12 Y C 1.232 177.189 175.900 0.095 0.000 1.152 12 Y CA 0.177 58.345 58.100 0.114 0.000 1.292 12 Y CB 0.968 39.532 38.460 0.174 0.000 1.070 12 Y HN 0.214 nan 8.280 nan 0.000 0.528 13 V N 0.987 121.051 119.914 0.249 0.000 2.487 13 V HA 0.212 4.332 4.120 0.000 0.000 0.298 13 V C 0.201 176.389 176.094 0.156 0.000 1.028 13 V CA -1.130 61.291 62.300 0.201 0.000 0.860 13 V CB 1.369 33.339 31.823 0.245 0.000 0.991 13 V HN 0.167 nan 8.190 nan 0.000 0.427 14 T N 3.618 118.246 114.554 0.124 0.000 2.788 14 T HA 0.449 4.799 4.350 0.000 0.000 0.287 14 T C -2.445 172.325 174.700 0.116 0.000 1.007 14 T CA -1.524 60.636 62.100 0.100 0.000 1.005 14 T CB 0.747 69.659 68.868 0.073 0.000 1.012 14 T HN 0.451 nan 8.240 nan 0.000 0.530 15 P HA 0.168 nan 4.420 nan 0.000 0.268 15 P C -0.358 176.987 177.300 0.075 0.000 1.208 15 P CA -0.511 62.650 63.100 0.102 0.000 0.777 15 P CB 0.179 31.928 31.700 0.081 0.000 0.875 16 V N 3.608 123.558 119.914 0.060 0.000 2.599 16 V HA -0.007 4.113 4.120 0.000 0.000 0.300 16 V C 0.924 177.005 176.094 -0.023 0.000 1.034 16 V CA 0.549 62.832 62.300 -0.028 0.000 1.115 16 V CB -0.345 31.444 31.823 -0.056 0.000 0.934 16 V HN 0.458 nan 8.190 nan 0.000 0.485 17 K N 3.210 123.564 120.400 -0.077 0.000 2.168 17 K HA 0.435 4.755 4.320 0.000 0.000 0.239 17 K C -0.345 176.112 176.600 -0.239 0.000 0.999 17 K CA -0.917 55.309 56.287 -0.101 0.000 0.900 17 K CB 1.010 33.512 32.500 0.002 0.000 1.111 17 K HN 0.540 nan 8.250 nan 0.000 0.452 18 N N 1.968 120.537 118.700 -0.218 0.000 2.483 18 N HA 0.031 4.771 4.740 0.000 0.000 0.267 18 N C 0.472 175.799 175.510 -0.305 0.000 0.998 18 N CA -0.083 52.842 53.050 -0.208 0.000 0.918 18 N CB 1.214 39.677 38.487 -0.040 0.000 1.215 18 N HN 0.517 nan 8.380 nan 0.000 0.500 19 Q N 2.495 121.985 119.800 -0.517 0.000 2.436 19 Q HA 0.148 4.488 4.340 0.000 0.000 0.209 19 Q C 1.013 177.080 176.000 0.112 0.000 0.965 19 Q CA 0.559 56.113 55.803 -0.414 0.000 0.910 19 Q CB -0.011 28.417 28.738 -0.516 0.000 0.980 19 Q HN 0.653 nan 8.270 nan 0.000 0.491 20 G N 1.473 110.290 108.800 0.028 0.000 2.574 20 G HA2 -0.312 3.648 3.960 0.000 0.000 0.282 20 G HA3 -0.312 3.648 3.960 0.000 0.000 0.282 20 G C -0.372 174.525 174.900 -0.005 0.000 1.257 20 G CA 0.104 45.225 45.100 0.036 0.000 0.956 20 G HN 0.359 nan 8.290 nan 0.000 0.560 21 Q N 0.211 120.010 119.800 -0.003 0.000 3.207 21 Q HA 0.421 4.761 4.340 0.000 0.000 0.335 21 Q C -0.077 175.926 176.000 0.005 0.000 1.374 21 Q CA 0.380 56.166 55.803 -0.027 0.000 1.023 21 Q CB -0.133 28.583 28.738 -0.038 0.000 1.576 21 Q HN 0.890 nan 8.270 nan 0.000 0.515 22 c N -1.140 117.486 118.600 0.044 0.000 2.642 22 c HA 0.612 5.182 4.570 0.000 0.000 0.344 22 c C 0.990 175.142 174.090 0.102 0.000 1.110 22 c CA -0.606 55.771 56.329 0.079 0.000 1.298 22 c CB 1.064 43.641 42.510 0.113 0.000 1.827 22 c HN 0.712 nan 8.230 nan 0.000 0.467 23 G N 4.133 112.994 108.800 0.102 0.000 3.090 23 G HA2 0.287 4.247 3.960 0.000 0.000 0.259 23 G HA3 0.287 4.247 3.960 0.000 0.000 0.259 23 G C 0.827 175.844 174.900 0.196 0.000 0.797 23 G CA 0.534 45.716 45.100 0.136 0.000 2.032 23 G HN 1.383 nan 8.290 nan 0.000 0.614 24 S N -1.177 114.581 115.700 0.097 0.000 2.602 24 S HA -0.032 4.438 4.470 0.000 0.000 0.240 24 S C 2.135 176.593 174.600 -0.238 0.000 0.992 24 S CA 0.201 58.289 58.200 -0.186 0.000 0.971 24 S CB -0.833 62.358 63.200 -0.014 0.000 0.855 24 S HN 0.740 nan 8.310 nan 0.000 0.481 25 C N 1.195 120.490 119.300 -0.008 0.000 2.396 25 C HA -0.111 4.349 4.460 0.000 0.000 0.277 25 C C 2.683 177.616 174.990 -0.096 0.000 1.231 25 C CA 0.736 59.750 59.018 -0.006 0.000 1.775 25 C CB -2.131 25.637 27.740 0.047 0.000 2.036 25 C HN 0.893 nan 8.230 nan 0.000 0.484 26 W N 2.352 123.608 121.300 -0.073 0.000 2.374 26 W HA 0.060 4.720 4.660 0.000 0.000 0.288 26 W C 2.188 178.618 176.519 -0.148 0.000 1.218 26 W CA 1.240 58.493 57.345 -0.153 0.000 1.245 26 W CB -1.402 27.941 29.460 -0.195 0.000 1.126 26 W HN 0.484 nan 8.180 nan 0.000 0.545 27 A N 0.852 123.107 122.820 -0.942 0.000 1.897 27 A HA -0.027 4.293 4.320 0.000 0.000 0.215 27 A C 1.859 179.112 177.584 -0.551 0.000 1.181 27 A CA 1.196 52.680 52.037 -0.921 0.000 0.620 27 A CB -1.351 16.820 19.000 -1.381 0.000 0.821 27 A HN 0.190 nan 8.150 nan 0.000 0.443 28 F N 0.133 119.825 119.950 -0.430 0.000 2.186 28 F HA -0.126 4.401 4.527 0.000 0.000 0.299 28 F C 2.952 178.630 175.800 -0.204 0.000 1.090 28 F CA 1.509 59.328 58.000 -0.302 0.000 1.307 28 F CB -0.368 38.443 39.000 -0.315 0.000 1.019 28 F HN 0.266 nan 8.300 nan 0.000 0.489 29 S N -0.611 115.071 115.700 -0.031 0.000 2.368 29 S HA -0.181 4.289 4.470 0.000 0.000 0.225 29 S C 2.323 176.937 174.600 0.023 0.000 1.030 29 S CA 1.839 60.020 58.200 -0.031 0.000 0.999 29 S CB -0.467 62.691 63.200 -0.069 0.000 0.844 29 S HN 0.306 nan 8.310 nan 0.000 0.459 30 S N 0.733 116.416 115.700 -0.029 0.000 2.345 30 S HA -0.047 4.423 4.470 0.000 0.000 0.220 30 S C 1.937 176.631 174.600 0.157 0.000 1.031 30 S CA 1.334 59.550 58.200 0.027 0.000 0.996 30 S CB -0.634 62.447 63.200 -0.198 0.000 0.882 30 S HN 0.411 nan 8.310 nan 0.000 0.445 31 V N 1.911 121.823 119.914 -0.004 0.000 2.332 31 V HA -0.197 3.923 4.120 0.000 0.000 0.248 31 V C 2.594 178.711 176.094 0.040 0.000 1.055 31 V CA 1.994 64.286 62.300 -0.013 0.000 1.038 31 V CB -1.519 30.206 31.823 -0.163 0.000 0.651 31 V HN 0.606 nan 8.190 nan 0.000 0.450 32 G N -0.582 108.245 108.800 0.046 0.000 2.421 32 G HA2 -0.221 3.740 3.960 0.000 0.000 0.216 32 G HA3 -0.221 3.740 3.960 0.000 0.000 0.216 32 G C 1.768 176.723 174.900 0.092 0.000 1.171 32 G CA 1.057 46.197 45.100 0.066 0.000 0.775 32 G HN 0.622 nan 8.290 nan 0.000 0.543 33 A N 0.450 123.353 122.820 0.137 0.000 1.898 33 A HA 0.131 4.451 4.320 0.000 0.000 0.216 33 A C 2.445 180.081 177.584 0.088 0.000 1.181 33 A CA 1.241 53.360 52.037 0.137 0.000 0.620 33 A CB -0.391 18.756 19.000 0.246 0.000 0.819 33 A HN 0.349 nan 8.150 nan 0.000 0.442 34 L N -0.798 120.502 121.223 0.128 0.000 2.083 34 L HA -0.200 4.140 4.340 0.000 0.000 0.209 34 L C 2.555 179.448 176.870 0.038 0.000 1.083 34 L CA 1.593 56.480 54.840 0.078 0.000 0.752 34 L CB -0.531 41.606 42.059 0.129 0.000 0.899 34 L HN 0.449 nan 8.230 nan 0.000 0.433 35 E N -0.106 120.119 120.200 0.042 0.000 2.110 35 E HA -0.185 4.165 4.350 0.000 0.000 0.193 35 E C 2.211 178.806 176.600 -0.008 0.000 0.988 35 E CA 1.072 57.483 56.400 0.019 0.000 0.804 35 E CB -0.277 29.443 29.700 0.033 0.000 0.745 35 E HN 0.560 nan 8.360 nan 0.000 0.458 36 G N 0.616 109.428 108.800 0.020 0.000 2.402 36 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 36 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 36 G C 1.512 176.380 174.900 -0.054 0.000 1.162 36 G CA 0.312 45.429 45.100 0.027 0.000 0.777 36 G HN 0.077 nan 8.290 nan 0.000 0.539 37 Q N -0.265 119.520 119.800 -0.024 0.000 2.167 37 Q HA 0.034 4.374 4.340 0.000 0.000 0.202 37 Q C 2.519 178.483 176.000 -0.060 0.000 0.970 37 Q CA 0.548 56.333 55.803 -0.030 0.000 0.855 37 Q CB -0.515 28.216 28.738 -0.013 0.000 0.911 37 Q HN 0.473 nan 8.270 nan 0.000 0.438 38 L N 1.099 122.285 121.223 -0.062 0.000 2.056 38 L HA -0.170 4.170 4.340 0.000 0.000 0.207 38 L C 2.244 179.043 176.870 -0.119 0.000 1.078 38 L CA 1.815 56.617 54.840 -0.064 0.000 0.749 38 L CB -0.441 41.597 42.059 -0.035 0.000 0.901 38 L HN 0.002 nan 8.230 nan 0.000 0.433 39 K N 0.217 120.492 120.400 -0.208 0.000 2.032 39 K HA -0.251 4.069 4.320 0.000 0.000 0.209 39 K C 2.255 178.625 176.600 -0.383 0.000 1.048 39 K CA 1.991 58.076 56.287 -0.336 0.000 0.927 39 K CB -0.354 31.820 32.500 -0.542 0.000 0.712 39 K HN 0.303 nan 8.250 nan 0.000 0.441 40 K N 0.267 120.419 120.400 -0.413 0.000 2.057 40 K HA -0.156 4.164 4.320 0.000 0.000 0.207 40 K C 2.140 178.703 176.600 -0.062 0.000 1.049 40 K CA 1.576 57.759 56.287 -0.174 0.000 0.931 40 K CB -0.086 32.426 32.500 0.019 0.000 0.714 40 K HN 0.110 nan 8.250 nan 0.000 0.440 41 K N -0.435 119.929 120.400 -0.061 0.000 2.076 41 K HA -0.076 4.244 4.320 0.000 0.000 0.204 41 K C 1.829 178.413 176.600 -0.027 0.000 1.051 41 K CA 1.738 58.009 56.287 -0.027 0.000 0.949 41 K CB 0.130 32.619 32.500 -0.019 0.000 0.726 41 K HN 0.324 nan 8.250 nan 0.000 0.443 42 T N -4.467 110.061 114.554 -0.044 0.000 2.990 42 T HA 0.222 4.572 4.350 0.000 0.000 0.249 42 T C 1.282 175.961 174.700 -0.035 0.000 1.039 42 T CA 0.670 62.752 62.100 -0.031 0.000 1.036 42 T CB 0.763 69.615 68.868 -0.027 0.000 0.994 42 T HN 0.346 nan 8.240 nan 0.000 0.489 43 G N 1.348 110.112 108.800 -0.060 0.000 2.176 43 G HA2 -0.205 3.755 3.960 0.000 0.000 0.253 43 G HA3 -0.205 3.755 3.960 0.000 0.000 0.253 43 G C -0.054 174.813 174.900 -0.055 0.000 0.979 43 G CA 0.137 45.205 45.100 -0.053 0.000 0.641 43 G HN 0.667 nan 8.290 nan 0.000 0.530 44 K N -0.296 120.070 120.400 -0.057 0.000 2.164 44 K HA 0.675 4.995 4.320 0.000 0.000 0.258 44 K C -1.002 175.567 176.600 -0.052 0.000 0.951 44 K CA -0.942 55.321 56.287 -0.040 0.000 0.844 44 K CB 2.240 34.728 32.500 -0.021 0.000 1.099 44 K HN 0.112 nan 8.250 nan 0.000 0.435 45 L N 5.240 126.445 121.223 -0.030 0.000 2.298 45 L HA 0.452 4.792 4.340 0.000 0.000 0.284 45 L C -1.545 175.327 176.870 0.003 0.000 1.013 45 L CA -0.523 54.306 54.840 -0.019 0.000 0.824 45 L CB 0.791 42.850 42.059 -0.001 0.000 1.221 45 L HN 0.503 nan 8.230 nan 0.000 0.418 46 L N 2.041 123.267 121.223 0.005 0.000 2.469 46 L HA 0.675 5.015 4.340 0.000 0.000 0.256 46 L C -0.888 175.994 176.870 0.020 0.000 1.006 46 L CA -0.859 53.991 54.840 0.016 0.000 0.832 46 L CB 1.619 43.686 42.059 0.014 0.000 1.421 46 L HN 0.327 nan 8.230 nan 0.000 0.410 47 N N 2.061 120.776 118.700 0.025 0.000 2.442 47 N HA 0.467 5.207 4.740 0.000 0.000 0.265 47 N C -0.710 174.807 175.510 0.013 0.000 1.138 47 N CA -0.014 53.048 53.050 0.021 0.000 0.956 47 N CB 1.098 39.602 38.487 0.029 0.000 1.067 47 N HN 0.579 nan 8.380 nan 0.000 0.474 48 L N 0.283 121.504 121.223 -0.003 0.000 2.400 48 L HA 0.332 4.672 4.340 0.000 0.000 0.264 48 L C 1.061 177.894 176.870 -0.061 0.000 1.061 48 L CA -0.758 54.077 54.840 -0.008 0.000 0.799 48 L CB 0.938 43.000 42.059 0.005 0.000 1.240 48 L HN 0.385 nan 8.230 nan 0.000 0.461 49 S N 1.606 117.270 115.700 -0.059 0.000 2.399 49 S HA 0.292 4.762 4.470 0.000 0.000 0.301 49 S C -1.517 172.922 174.600 -0.269 0.000 1.093 49 S CA -1.536 56.591 58.200 -0.122 0.000 1.077 49 S CB 0.765 63.936 63.200 -0.049 0.000 0.980 49 S HN 0.368 nan 8.310 nan 0.000 0.494 50 P HA -0.121 nan 4.420 nan 0.000 0.219 50 P C 1.266 178.301 177.300 -0.441 0.000 1.150 50 P CA 0.822 63.523 63.100 -0.665 0.000 0.814 50 P CB 0.244 31.082 31.700 -1.437 0.000 0.787 51 Q N 0.840 120.492 119.800 -0.246 0.000 2.084 51 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 51 Q C 2.241 177.869 176.000 -0.620 0.000 0.978 51 Q CA 1.849 57.505 55.803 -0.245 0.000 0.844 51 Q CB -1.248 27.455 28.738 -0.059 0.000 0.898 51 Q HN 0.246 nan 8.270 nan 0.000 0.426 52 N N -1.113 117.006 118.700 -0.968 0.000 2.060 52 N HA -0.219 4.521 4.740 0.000 0.000 0.195 52 N C 1.544 176.798 175.510 -0.427 0.000 1.028 52 N CA 1.533 54.022 53.050 -0.935 0.000 0.861 52 N CB -0.110 38.144 38.487 -0.389 0.000 1.029 52 N HN 0.270 nan 8.380 nan 0.000 0.428 53 L N 0.017 121.046 121.223 -0.324 0.000 2.044 53 L HA -0.112 4.228 4.340 0.000 0.000 0.205 53 L C 2.412 179.231 176.870 -0.085 0.000 1.075 53 L CA 0.613 55.321 54.840 -0.220 0.000 0.747 53 L CB -0.612 41.341 42.059 -0.177 0.000 0.903 53 L HN 0.078 nan 8.230 nan 0.000 0.435 54 V N 0.319 120.128 119.914 -0.175 0.000 2.278 54 V HA -0.344 3.776 4.120 0.000 0.000 0.251 54 V C 2.110 178.231 176.094 0.045 0.000 1.062 54 V CA 2.208 64.517 62.300 0.014 0.000 1.038 54 V CB -0.561 31.223 31.823 -0.065 0.000 0.646 54 V HN 0.461 nan 8.190 nan 0.000 0.447 55 D N -1.189 119.178 120.400 -0.054 0.000 2.149 55 D HA -0.074 4.566 4.640 0.000 0.000 0.201 55 D C 1.900 178.175 176.300 -0.042 0.000 0.972 55 D CA 1.520 55.517 54.000 -0.005 0.000 0.835 55 D CB -0.167 40.681 40.800 0.080 0.000 0.966 55 D HN 0.511 nan 8.370 nan 0.000 0.476 56 c N -0.057 118.439 118.600 -0.173 0.000 2.935 56 c HA 0.219 4.789 4.570 0.000 0.000 0.308 56 c C 0.899 174.700 174.090 -0.483 0.000 1.263 56 c CA -0.464 55.688 56.329 -0.295 0.000 1.738 56 c CB 0.364 42.660 42.510 -0.358 0.000 2.237 56 c HN -0.033 nan 8.230 nan 0.000 0.600 57 V N 3.528 123.163 119.914 -0.465 0.000 2.364 57 V HA 0.069 4.189 4.120 0.000 0.000 0.252 57 V C 1.489 177.479 176.094 -0.173 0.000 1.075 57 V CA 0.920 63.018 62.300 -0.336 0.000 1.033 57 V CB -0.016 31.680 31.823 -0.213 0.000 1.116 57 V HN 0.683 nan 8.190 nan 0.000 0.488 58 S N 2.803 118.433 115.700 -0.116 0.000 2.481 58 S HA -0.107 4.363 4.470 0.000 0.000 0.231 58 S C 1.260 175.811 174.600 -0.082 0.000 0.996 58 S CA 0.634 58.791 58.200 -0.072 0.000 0.942 58 S CB -0.111 63.071 63.200 -0.030 0.000 0.768 58 S HN 0.731 nan 8.310 nan 0.000 0.520 59 E N 1.404 121.544 120.200 -0.100 0.000 2.489 59 E HA 0.282 4.632 4.350 0.000 0.000 0.193 59 E C 0.052 176.547 176.600 -0.174 0.000 1.057 59 E CA 0.003 56.336 56.400 -0.112 0.000 0.866 59 E CB 0.032 29.674 29.700 -0.095 0.000 0.916 59 E HN 0.479 nan 8.360 nan 0.000 0.500 60 N N -0.036 118.515 118.700 -0.249 0.000 2.592 60 N HA 0.188 4.928 4.740 0.000 0.000 0.292 60 N C -0.533 174.819 175.510 -0.264 0.000 1.260 60 N CA -0.471 52.336 53.050 -0.406 0.000 0.910 60 N CB 0.958 38.919 38.487 -0.877 0.000 1.257 60 N HN -0.186 nan 8.380 nan 0.000 0.569 61 D N -0.091 120.145 120.400 -0.273 0.000 2.670 61 D HA 0.270 4.910 4.640 0.000 0.000 0.255 61 D C 1.202 177.522 176.300 0.034 0.000 1.286 61 D CA -0.123 53.819 54.000 -0.097 0.000 0.830 61 D CB -0.071 40.677 40.800 -0.088 0.000 1.065 61 D HN 0.735 nan 8.370 nan 0.000 0.486 62 G N 1.045 109.936 108.800 0.151 0.000 2.629 62 G HA2 -0.419 3.541 3.960 0.000 0.000 0.313 62 G HA3 -0.419 3.541 3.960 0.000 0.000 0.313 62 G C 1.319 176.433 174.900 0.358 0.000 1.217 62 G CA 0.533 45.810 45.100 0.294 0.000 0.994 62 G HN 0.440 nan 8.290 nan 0.000 0.549 63 c N 2.138 120.853 118.600 0.192 0.000 2.539 63 c HA 0.470 5.040 4.570 0.000 0.000 0.271 63 c C 2.342 176.519 174.090 0.145 0.000 1.412 63 c CA 0.829 57.255 56.329 0.162 0.000 1.729 63 c CB -1.159 41.402 42.510 0.084 0.000 1.739 63 c HN 1.093 nan 8.230 nan 0.000 0.570 64 G N -0.377 108.505 108.800 0.137 0.000 3.575 64 G HA2 0.506 4.466 3.960 0.000 0.000 0.273 64 G HA3 0.506 4.466 3.960 0.000 0.000 0.273 64 G C 0.547 175.481 174.900 0.056 0.000 1.053 64 G CA 0.688 45.833 45.100 0.075 0.000 0.803 64 G HN 0.800 nan 8.290 nan 0.000 0.528 65 G N -1.810 107.082 108.800 0.153 0.000 2.541 65 G HA2 0.522 4.482 3.960 0.000 0.000 0.686 65 G HA3 0.522 4.482 3.960 0.000 0.000 0.686 65 G C -0.110 174.447 174.900 -0.572 0.000 1.286 65 G CA -0.273 44.822 45.100 -0.008 0.000 0.894 65 G HN 1.742 nan 8.290 nan 0.000 0.575 66 G N -1.675 106.524 108.800 -1.002 0.000 2.328 66 G HA2 0.643 4.603 3.960 0.000 0.000 0.295 66 G HA3 0.643 4.603 3.960 0.000 0.000 0.295 66 G C -1.649 172.667 174.900 -0.972 0.000 1.413 66 G CA -0.495 43.793 45.100 -1.353 0.000 0.817 66 G HN 1.178 nan 8.290 nan 0.000 0.546 67 Y N 0.104 120.033 120.300 -0.619 0.000 2.387 67 Y HA 0.475 5.025 4.550 0.000 0.000 0.336 67 Y C 1.754 177.445 175.900 -0.349 0.000 1.067 67 Y CA -0.730 57.152 58.100 -0.363 0.000 1.114 67 Y CB 2.079 40.361 38.460 -0.297 0.000 1.208 67 Y HN 0.447 nan 8.280 nan 0.000 0.458 68 M N 0.280 119.780 119.600 -0.167 0.000 2.175 68 M HA -0.148 4.332 4.480 0.000 0.000 0.264 68 M C 2.143 177.979 176.300 -0.773 0.000 1.063 68 M CA 1.950 56.991 55.300 -0.432 0.000 1.119 68 M CB -0.704 31.678 32.600 -0.363 0.000 1.377 68 M HN 0.841 nan 8.290 nan 0.000 0.415 69 T N -1.765 112.497 114.554 -0.488 0.000 2.833 69 T HA -0.098 4.252 4.350 0.000 0.000 0.269 69 T C 1.782 176.189 174.700 -0.487 0.000 1.054 69 T CA 1.473 63.173 62.100 -0.666 0.000 1.135 69 T CB -0.550 67.844 68.868 -0.790 0.000 0.869 69 T HN 0.263 nan 8.240 nan 0.000 0.466 70 N N 2.267 120.786 118.700 -0.302 0.000 2.166 70 N HA 0.072 4.812 4.740 0.000 0.000 0.186 70 N C 2.236 177.683 175.510 -0.104 0.000 1.019 70 N CA 1.481 54.427 53.050 -0.175 0.000 0.856 70 N CB -0.790 37.589 38.487 -0.181 0.000 0.993 70 N HN 0.638 nan 8.380 nan 0.000 0.426 71 A N 0.501 123.213 122.820 -0.180 0.000 1.898 71 A HA -0.063 4.257 4.320 0.000 0.000 0.216 71 A C 1.826 179.437 177.584 0.045 0.000 1.181 71 A CA 0.941 52.948 52.037 -0.050 0.000 0.620 71 A CB -0.711 18.241 19.000 -0.080 0.000 0.819 71 A HN 0.137 nan 8.150 nan 0.000 0.442 72 F N -0.074 119.892 119.950 0.026 0.000 2.146 72 F HA -0.115 4.412 4.527 0.000 0.000 0.298 72 F C 2.543 178.392 175.800 0.082 0.000 1.096 72 F CA 1.161 59.185 58.000 0.040 0.000 1.275 72 F CB -1.077 37.922 39.000 -0.001 0.000 1.008 72 F HN 0.354 nan 8.300 nan 0.000 0.480 73 Q N -0.726 119.216 119.800 0.237 0.000 2.084 73 Q HA -0.268 4.072 4.340 0.000 0.000 0.202 73 Q C 2.299 178.380 176.000 0.135 0.000 0.978 73 Q CA 1.807 57.731 55.803 0.201 0.000 0.844 73 Q CB -0.515 28.322 28.738 0.166 0.000 0.898 73 Q HN 0.531 nan 8.270 nan 0.000 0.426 74 Y N 0.112 120.431 120.300 0.031 0.000 2.145 74 Y HA -0.224 4.326 4.550 0.000 0.000 0.286 74 Y C 1.889 177.785 175.900 -0.006 0.000 1.145 74 Y CA 1.678 59.777 58.100 -0.001 0.000 1.148 74 Y CB -0.430 38.021 38.460 -0.015 0.000 0.981 74 Y HN -0.057 nan 8.280 nan 0.000 0.507 75 V N 1.320 121.154 119.914 -0.133 0.000 2.407 75 V HA -0.340 3.780 4.120 0.000 0.000 0.248 75 V C 2.481 178.459 176.094 -0.194 0.000 1.055 75 V CA 2.279 64.445 62.300 -0.223 0.000 1.049 75 V CB -0.904 30.958 31.823 0.065 0.000 0.662 75 V HN 0.562 nan 8.190 nan 0.000 0.455 76 Q N 0.243 120.000 119.800 -0.071 0.000 1.993 76 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 76 Q C 2.378 178.314 176.000 -0.106 0.000 0.984 76 Q CA 1.845 57.618 55.803 -0.050 0.000 0.837 76 Q CB -0.078 28.673 28.738 0.023 0.000 0.902 76 Q HN 0.591 nan 8.270 nan 0.000 0.423 77 K N 0.289 120.616 120.400 -0.121 0.000 2.057 77 K HA -0.172 4.148 4.320 0.000 0.000 0.207 77 K C 1.884 178.361 176.600 -0.206 0.000 1.049 77 K CA 1.467 57.680 56.287 -0.124 0.000 0.931 77 K CB -0.246 32.208 32.500 -0.076 0.000 0.714 77 K HN 0.194 nan 8.250 nan 0.000 0.440 78 N N 0.951 119.409 118.700 -0.404 0.000 2.453 78 N HA -0.100 4.640 4.740 0.000 0.000 0.183 78 N C -0.462 174.842 175.510 -0.345 0.000 1.041 78 N CA 0.440 53.186 53.050 -0.506 0.000 0.900 78 N CB 0.095 37.956 38.487 -1.043 0.000 0.961 78 N HN 0.052 nan 8.380 nan 0.000 0.443 79 R N -1.629 118.728 120.500 -0.238 0.000 3.525 79 R HA -0.146 4.194 4.340 0.000 0.000 0.276 79 R C -0.259 175.990 176.300 -0.086 0.000 1.116 79 R CA 0.493 56.520 56.100 -0.121 0.000 0.745 79 R CB -1.961 28.300 30.300 -0.066 0.000 1.185 79 R HN 0.428 nan 8.270 nan 0.000 0.454 80 G N -0.493 108.223 108.800 -0.140 0.000 2.358 80 G HA2 0.381 4.341 3.960 0.000 0.000 0.303 80 G HA3 0.381 4.341 3.960 0.000 0.000 0.303 80 G C -1.526 173.376 174.900 0.003 0.000 1.537 80 G CA -0.543 44.555 45.100 -0.003 0.000 0.928 80 G HN 0.124 nan 8.290 nan 0.000 0.656 81 I N 0.514 121.184 120.570 0.168 0.000 2.582 81 I HA 0.465 4.635 4.170 0.000 0.000 0.292 81 I C -0.933 175.356 176.117 0.286 0.000 1.066 81 I CA -0.998 60.455 61.300 0.255 0.000 1.053 81 I CB 1.911 40.005 38.000 0.157 0.000 1.241 81 I HN 0.479 nan 8.210 nan 0.000 0.421 82 D N 4.492 125.094 120.400 0.336 0.000 2.357 82 D HA 0.182 4.822 4.640 0.000 0.000 0.242 82 D C 0.060 176.433 176.300 0.123 0.000 1.153 82 D CA 0.178 54.296 54.000 0.197 0.000 0.918 82 D CB 1.344 42.284 40.800 0.232 0.000 1.181 82 D HN 0.597 nan 8.370 nan 0.000 0.435 83 S N 0.255 116.007 115.700 0.085 0.000 2.608 83 S HA 0.025 4.495 4.470 0.000 0.000 0.261 83 S C 1.181 175.824 174.600 0.072 0.000 1.314 83 S CA -0.516 57.721 58.200 0.061 0.000 0.992 83 S CB 1.406 64.633 63.200 0.044 0.000 0.935 83 S HN 0.457 nan 8.310 nan 0.000 0.564 84 E N 0.879 121.109 120.200 0.051 0.000 2.085 84 E HA -0.209 4.141 4.350 0.000 0.000 0.194 84 E C 1.188 177.839 176.600 0.085 0.000 0.994 84 E CA 2.076 58.512 56.400 0.061 0.000 0.801 84 E CB -0.574 29.152 29.700 0.045 0.000 0.743 84 E HN 0.709 nan 8.360 nan 0.000 0.453 85 D N -0.333 120.105 120.400 0.064 0.000 2.144 85 D HA -0.110 4.530 4.640 0.000 0.000 0.199 85 D C 1.626 177.955 176.300 0.049 0.000 0.984 85 D CA 1.696 55.727 54.000 0.053 0.000 0.834 85 D CB -0.405 40.416 40.800 0.035 0.000 0.955 85 D HN 0.359 nan 8.370 nan 0.000 0.465 86 A N -1.410 121.443 122.820 0.054 0.000 2.167 86 A HA -0.052 4.268 4.320 0.000 0.000 0.214 86 A C 0.655 178.274 177.584 0.059 0.000 1.151 86 A CA 0.426 52.478 52.037 0.027 0.000 0.735 86 A CB -0.150 18.853 19.000 0.005 0.000 0.802 86 A HN 0.373 nan 8.150 nan 0.000 0.467 87 Y N 0.323 120.622 120.300 -0.001 0.000 2.580 87 Y HA 0.227 4.777 4.550 0.000 0.000 0.305 87 Y C -2.771 173.145 175.900 0.028 0.000 1.069 87 Y CA -2.439 55.668 58.100 0.012 0.000 1.193 87 Y CB 1.420 39.898 38.460 0.029 0.000 1.126 87 Y HN 0.150 nan 8.280 nan 0.000 0.610 88 P HA -0.076 nan 4.420 nan 0.000 0.270 88 P C -1.018 176.408 177.300 0.211 0.000 1.223 88 P CA 0.228 63.438 63.100 0.183 0.000 0.785 88 P CB 1.061 32.831 31.700 0.116 0.000 0.923 89 Y N 1.699 122.036 120.300 0.062 0.000 2.336 89 Y HA 0.256 4.806 4.550 0.000 0.000 0.335 89 Y C 1.068 177.007 175.900 0.065 0.000 1.046 89 Y CA 0.057 58.186 58.100 0.048 0.000 1.198 89 Y CB 0.593 39.092 38.460 0.066 0.000 1.182 89 Y HN 0.151 nan 8.280 nan 0.000 0.502 90 V N 1.984 121.599 119.914 -0.499 0.000 3.502 90 V HA 0.390 4.510 4.120 0.000 0.000 0.288 90 V C 1.062 176.845 176.094 -0.517 0.000 1.461 90 V CA 0.225 62.309 62.300 -0.359 0.000 1.029 90 V CB 0.074 31.802 31.823 -0.158 0.000 0.843 90 V HN 1.229 nan 8.190 nan 0.000 0.438 91 G N 1.370 109.523 108.800 -1.078 0.000 2.221 91 G HA2 -0.248 3.712 3.960 0.000 0.000 0.265 91 G HA3 -0.248 3.712 3.960 0.000 0.000 0.265 91 G C -0.048 174.705 174.900 -0.245 0.000 1.041 91 G CA 0.854 45.569 45.100 -0.642 0.000 0.807 91 G HN 1.215 nan 8.290 nan 0.000 0.502 92 Q N -1.423 118.245 119.800 -0.221 0.000 2.435 92 Q HA 0.624 4.964 4.340 0.000 0.000 0.282 92 Q C -0.889 175.074 176.000 -0.063 0.000 1.020 92 Q CA -1.132 54.614 55.803 -0.095 0.000 0.820 92 Q CB 1.438 30.133 28.738 -0.073 0.000 1.436 92 Q HN 0.306 nan 8.270 nan 0.000 0.395 93 E N 1.217 121.406 120.200 -0.018 0.000 2.316 93 E HA 0.194 4.544 4.350 0.000 0.000 0.275 93 E C -0.768 175.838 176.600 0.010 0.000 1.029 93 E CA 0.145 56.549 56.400 0.007 0.000 0.871 93 E CB 0.930 30.645 29.700 0.024 0.000 1.022 93 E HN 0.380 nan 8.360 nan 0.000 0.418 94 E N 0.850 121.068 120.200 0.029 0.000 2.433 94 E HA 0.238 4.588 4.350 0.000 0.000 0.273 94 E C -0.855 175.781 176.600 0.059 0.000 0.950 94 E CA -0.870 55.553 56.400 0.039 0.000 0.796 94 E CB 1.636 31.364 29.700 0.046 0.000 1.330 94 E HN 0.527 nan 8.360 nan 0.000 0.455 95 S N -0.457 115.274 115.700 0.052 0.000 2.573 95 S HA -0.004 4.466 4.470 0.000 0.000 0.277 95 S C 0.449 175.111 174.600 0.104 0.000 1.346 95 S CA -0.821 57.414 58.200 0.059 0.000 1.034 95 S CB 0.610 63.835 63.200 0.041 0.000 0.879 95 S HN 0.647 nan 8.310 nan 0.000 0.528 96 c N 4.533 123.201 118.600 0.112 0.000 2.657 96 c HA 0.464 5.034 4.570 0.000 0.000 0.404 96 c C 0.415 174.618 174.090 0.188 0.000 1.369 96 c CA -0.321 56.118 56.329 0.184 0.000 1.665 96 c CB -1.673 40.924 42.510 0.144 0.000 2.453 96 c HN 0.918 nan 8.230 nan 0.000 0.599 97 M N 7.322 127.062 119.600 0.234 0.000 3.101 97 M HA 0.274 4.754 4.480 0.000 0.000 0.307 97 M C -0.567 175.743 176.300 0.017 0.000 1.315 97 M CA -0.400 54.916 55.300 0.027 0.000 0.734 97 M CB -0.196 32.298 32.600 -0.177 0.000 1.392 97 M HN 0.811 nan 8.290 nan 0.000 0.496 98 Y N 1.541 121.966 120.300 0.209 0.000 2.717 98 Y HA 0.149 4.699 4.550 0.000 0.000 0.330 98 Y C -0.385 175.571 175.900 0.093 0.000 1.217 98 Y CA 0.714 58.975 58.100 0.269 0.000 1.506 98 Y CB 0.516 39.146 38.460 0.284 0.000 1.268 98 Y HN 0.379 nan 8.280 nan 0.000 0.561 99 N N 9.379 127.722 118.700 -0.595 0.000 2.558 99 N HA 0.162 4.902 4.740 0.000 0.000 0.242 99 N C -2.083 172.999 175.510 -0.714 0.000 0.979 99 N CA -1.541 51.213 53.050 -0.495 0.000 0.931 99 N CB 1.493 39.801 38.487 -0.298 0.000 1.122 99 N HN 0.531 nan 8.380 nan 0.000 0.508 100 P HA -0.164 nan 4.420 nan 0.000 0.218 100 P C 1.257 178.472 177.300 -0.142 0.000 1.146 100 P CA 1.458 64.399 63.100 -0.265 0.000 0.813 100 P CB 0.046 31.748 31.700 0.005 0.000 0.778 101 T N -3.831 110.644 114.554 -0.132 0.000 2.962 101 T HA 0.009 4.359 4.350 0.000 0.000 0.270 101 T C 1.972 176.630 174.700 -0.069 0.000 1.088 101 T CA 1.266 63.321 62.100 -0.075 0.000 1.127 101 T CB -1.259 67.572 68.868 -0.062 0.000 0.883 101 T HN 0.149 nan 8.240 nan 0.000 0.493 102 G N 0.611 109.344 108.800 -0.110 0.000 3.088 102 G HA2 0.147 4.107 3.960 0.000 0.000 0.217 102 G HA3 0.147 4.107 3.960 0.000 0.000 0.217 102 G C 0.322 175.211 174.900 -0.018 0.000 1.159 102 G CA -0.641 44.423 45.100 -0.061 0.000 0.760 102 G HN 0.593 nan 8.290 nan 0.000 0.550 103 K N 0.728 121.121 120.400 -0.012 0.000 2.511 103 K HA 0.260 4.580 4.320 0.000 0.000 0.280 103 K C 0.851 177.488 176.600 0.062 0.000 1.008 103 K CA 0.503 56.837 56.287 0.078 0.000 1.050 103 K CB 0.599 33.173 32.500 0.123 0.000 0.889 103 K HN 0.033 nan 8.250 nan 0.000 0.484 104 A N 3.265 126.130 122.820 0.075 0.000 2.427 104 A HA 0.445 4.765 4.320 0.000 0.000 0.225 104 A C -0.247 177.365 177.584 0.046 0.000 1.257 104 A CA 0.469 52.536 52.037 0.050 0.000 0.985 104 A CB 0.631 19.657 19.000 0.044 0.000 1.136 104 A HN 0.763 nan 8.150 nan 0.000 0.538 105 A N -0.543 122.313 122.820 0.060 0.000 2.601 105 A HA 0.722 5.042 4.320 0.000 0.000 0.291 105 A C -1.020 176.595 177.584 0.050 0.000 1.075 105 A CA -0.554 51.511 52.037 0.046 0.000 0.671 105 A CB 0.982 20.008 19.000 0.042 0.000 1.277 105 A HN 0.114 nan 8.150 nan 0.000 0.417 106 K N -0.965 119.454 120.400 0.032 0.000 2.372 106 K HA 0.747 5.067 4.320 0.000 0.000 0.251 106 K C -1.419 175.193 176.600 0.020 0.000 1.055 106 K CA -0.554 55.745 56.287 0.020 0.000 0.879 106 K CB 2.276 34.781 32.500 0.009 0.000 1.384 106 K HN 0.879 nan 8.250 nan 0.000 0.465 107 C N 0.434 119.741 119.300 0.012 0.000 2.609 107 C HA 0.506 4.966 4.460 0.000 0.000 0.313 107 C C -0.329 174.666 174.990 0.009 0.000 1.175 107 C CA -0.521 58.509 59.018 0.020 0.000 1.434 107 C CB 0.844 28.625 27.740 0.068 0.000 2.005 107 C HN 0.913 nan 8.230 nan 0.000 0.471 108 R N 2.991 123.492 120.500 0.001 0.000 2.613 108 R HA 0.478 4.818 4.340 0.000 0.000 0.361 108 R C 0.643 176.933 176.300 -0.017 0.000 1.072 108 R CA 0.563 56.658 56.100 -0.007 0.000 1.089 108 R CB 0.761 31.055 30.300 -0.011 0.000 1.343 108 R HN 1.156 nan 8.270 nan 0.000 0.571 109 G N 0.762 109.566 108.800 0.007 0.000 2.331 109 G HA2 -0.097 3.863 3.960 0.000 0.000 0.402 109 G HA3 -0.097 3.863 3.960 0.000 0.000 0.402 109 G C -1.709 173.204 174.900 0.021 0.000 1.275 109 G CA -0.827 44.266 45.100 -0.011 0.000 1.003 109 G HN 0.185 nan 8.290 nan 0.000 0.500 110 Y N -1.619 118.604 120.300 -0.130 0.000 2.625 110 Y HA 0.939 5.489 4.550 0.000 0.000 0.338 110 Y C -0.473 175.234 175.900 -0.322 0.000 1.123 110 Y CA -1.587 56.360 58.100 -0.255 0.000 1.046 110 Y CB 1.314 39.726 38.460 -0.081 0.000 1.299 110 Y HN 0.701 nan 8.280 nan 0.000 0.464 111 R N 1.103 121.314 120.500 -0.482 0.000 2.837 111 R HA 0.492 4.832 4.340 0.000 0.000 0.271 111 R C -1.440 174.641 176.300 -0.366 0.000 0.993 111 R CA -1.075 54.709 56.100 -0.528 0.000 0.931 111 R CB 2.256 32.145 30.300 -0.684 0.000 1.206 111 R HN 0.975 nan 8.270 nan 0.000 0.474 112 E N 1.146 121.265 120.200 -0.136 0.000 2.212 112 E HA 0.384 4.734 4.350 0.000 0.000 0.268 112 E C -0.452 176.170 176.600 0.037 0.000 0.902 112 E CA -0.975 55.426 56.400 0.003 0.000 0.779 112 E CB 2.035 31.777 29.700 0.069 0.000 1.172 112 E HN 0.205 nan 8.360 nan 0.000 0.409 113 I N 3.509 124.130 120.570 0.085 0.000 2.474 113 I HA 0.134 4.304 4.170 0.000 0.000 0.287 113 I C -2.130 174.025 176.117 0.063 0.000 1.048 113 I CA -2.284 59.076 61.300 0.100 0.000 1.383 113 I CB -0.178 37.887 38.000 0.108 0.000 1.412 113 I HN 0.269 nan 8.210 nan 0.000 0.531 114 P HA -0.050 nan 4.420 nan 0.000 0.261 114 P C -0.144 177.180 177.300 0.040 0.000 1.183 114 P CA -0.152 62.974 63.100 0.043 0.000 0.761 114 P CB 0.221 31.947 31.700 0.043 0.000 0.785 115 E N 2.924 123.144 120.200 0.033 0.000 2.694 115 E HA 0.001 4.351 4.350 0.000 0.000 0.250 115 E C 1.204 177.824 176.600 0.033 0.000 0.963 115 E CA 1.043 57.460 56.400 0.030 0.000 0.949 115 E CB -0.528 29.187 29.700 0.025 0.000 0.911 115 E HN 0.799 nan 8.360 nan 0.000 0.500 116 G N 4.380 113.200 108.800 0.034 0.000 2.205 116 G HA2 -0.313 3.647 3.960 0.000 0.000 0.261 116 G HA3 -0.313 3.647 3.960 0.000 0.000 0.261 116 G C 0.361 175.296 174.900 0.059 0.000 0.980 116 G CA 0.278 45.405 45.100 0.044 0.000 0.632 116 G HN 0.627 nan 8.290 nan 0.000 0.533 117 N N 1.339 120.072 118.700 0.056 0.000 2.448 117 N HA 0.260 5.000 4.740 0.000 0.000 0.250 117 N C 1.252 176.819 175.510 0.096 0.000 1.136 117 N CA 0.192 53.283 53.050 0.069 0.000 0.953 117 N CB 0.354 38.876 38.487 0.058 0.000 1.251 117 N HN 0.579 nan 8.380 nan 0.000 0.502 118 E N 1.966 122.249 120.200 0.138 0.000 2.274 118 E HA -0.103 4.247 4.350 0.000 0.000 0.194 118 E C 0.940 177.685 176.600 0.242 0.000 0.996 118 E CA 0.867 57.422 56.400 0.258 0.000 0.840 118 E CB 0.420 30.319 29.700 0.331 0.000 0.772 118 E HN 0.553 nan 8.360 nan 0.000 0.491 119 K N 0.288 120.759 120.400 0.119 0.000 2.116 119 K HA -0.008 4.312 4.320 0.000 0.000 0.203 119 K C 2.120 178.761 176.600 0.068 0.000 1.052 119 K CA 0.834 57.156 56.287 0.058 0.000 0.952 119 K CB 0.042 32.557 32.500 0.025 0.000 0.729 119 K HN -0.005 nan 8.250 nan 0.000 0.446 120 A N 1.354 124.222 122.820 0.081 0.000 1.969 120 A HA -0.131 4.189 4.320 0.000 0.000 0.218 120 A C 2.050 179.697 177.584 0.105 0.000 1.169 120 A CA 1.014 53.101 52.037 0.083 0.000 0.635 120 A CB -0.374 18.672 19.000 0.077 0.000 0.810 120 A HN 0.212 nan 8.150 nan 0.000 0.445 121 L N 0.043 121.340 121.223 0.124 0.000 2.056 121 L HA -0.081 4.259 4.340 0.000 0.000 0.207 121 L C 2.250 179.253 176.870 0.222 0.000 1.078 121 L CA 2.526 57.433 54.840 0.112 0.000 0.749 121 L CB -0.559 41.472 42.059 -0.046 0.000 0.901 121 L HN 0.456 nan 8.230 nan 0.000 0.433 122 K N -0.561 120.015 120.400 0.292 0.000 2.032 122 K HA -0.205 4.115 4.320 0.000 0.000 0.209 122 K C 2.254 178.888 176.600 0.057 0.000 1.048 122 K CA 1.642 57.956 56.287 0.045 0.000 0.927 122 K CB -0.124 32.183 32.500 -0.322 0.000 0.712 122 K HN 0.310 nan 8.250 nan 0.000 0.441 123 R N -0.099 120.435 120.500 0.057 0.000 2.096 123 R HA -0.085 4.255 4.340 0.000 0.000 0.235 123 R C 2.399 178.743 176.300 0.073 0.000 1.127 123 R CA 1.114 57.255 56.100 0.069 0.000 0.968 123 R CB -0.290 30.040 30.300 0.050 0.000 0.861 123 R HN 0.267 nan 8.270 nan 0.000 0.440 124 A N 0.755 123.614 122.820 0.066 0.000 1.873 124 A HA -0.095 4.225 4.320 0.000 0.000 0.215 124 A C 2.361 179.907 177.584 -0.063 0.000 1.186 124 A CA 1.216 53.233 52.037 -0.032 0.000 0.616 124 A CB -0.548 18.469 19.000 0.028 0.000 0.823 124 A HN 0.095 nan 8.150 nan 0.000 0.442 125 V N 0.025 119.998 119.914 0.099 0.000 2.332 125 V HA -0.286 3.834 4.120 0.000 0.000 0.248 125 V C 3.064 179.314 176.094 0.260 0.000 1.055 125 V CA 2.067 64.475 62.300 0.179 0.000 1.038 125 V CB -1.249 30.836 31.823 0.437 0.000 0.651 125 V HN 0.622 nan 8.190 nan 0.000 0.450 126 A N -0.174 122.849 122.820 0.339 0.000 1.902 126 A HA -0.250 4.070 4.320 0.000 0.000 0.217 126 A C 2.432 180.120 177.584 0.173 0.000 1.181 126 A CA 2.130 54.344 52.037 0.295 0.000 0.623 126 A CB -0.498 18.673 19.000 0.285 0.000 0.818 126 A HN 0.511 nan 8.150 nan 0.000 0.443 127 R N -0.956 119.589 120.500 0.075 0.000 2.080 127 R HA 0.031 4.371 4.340 0.000 0.000 0.222 127 R C 1.710 177.983 176.300 -0.044 0.000 1.107 127 R CA 1.540 57.649 56.100 0.014 0.000 0.980 127 R CB -0.089 30.201 30.300 -0.015 0.000 0.879 127 R HN 0.301 nan 8.270 nan 0.000 0.439 128 V N -0.501 119.308 119.914 -0.175 0.000 2.521 128 V HA 0.311 4.431 4.120 0.000 0.000 0.239 128 V C 1.141 177.077 176.094 -0.263 0.000 1.053 128 V CA 1.182 63.303 62.300 -0.298 0.000 1.073 128 V CB 0.459 31.828 31.823 -0.756 0.000 0.746 128 V HN 0.746 nan 8.190 nan 0.000 0.476 129 G N -0.315 108.227 108.800 -0.430 0.000 2.280 129 G HA2 -0.008 3.952 3.960 0.000 0.000 0.277 129 G HA3 -0.008 3.952 3.960 0.000 0.000 0.277 129 G C -3.154 171.368 174.900 -0.630 0.000 1.288 129 G CA -0.676 43.837 45.100 -0.977 0.000 1.075 129 G HN 0.150 nan 8.290 nan 0.000 0.480 130 P HA 0.419 nan 4.420 nan 0.000 0.265 130 P C -0.318 176.956 177.300 -0.044 0.000 1.193 130 P CA -0.011 63.002 63.100 -0.144 0.000 0.765 130 P CB 1.100 32.783 31.700 -0.027 0.000 0.823 131 V N 3.484 123.412 119.914 0.024 0.000 2.540 131 V HA 0.226 4.346 4.120 0.000 0.000 0.302 131 V C 0.181 176.334 176.094 0.097 0.000 1.035 131 V CA -0.516 61.839 62.300 0.092 0.000 0.873 131 V CB 2.047 33.922 31.823 0.086 0.000 0.992 131 V HN 0.415 nan 8.190 nan 0.000 0.428 132 S N 3.533 119.331 115.700 0.163 0.000 2.531 132 S HA 0.497 4.967 4.470 0.000 0.000 0.279 132 S C -0.111 174.519 174.600 0.051 0.000 1.305 132 S CA -0.347 57.927 58.200 0.123 0.000 1.058 132 S CB 0.966 64.300 63.200 0.225 0.000 0.899 132 S HN 0.897 nan 8.310 nan 0.000 0.493 133 V N -0.048 119.850 119.914 -0.027 0.000 3.078 133 V HA 1.025 5.145 4.120 0.000 0.000 0.311 133 V C -0.530 175.502 176.094 -0.103 0.000 1.138 133 V CA -1.293 60.963 62.300 -0.074 0.000 1.007 133 V CB 1.631 33.371 31.823 -0.140 0.000 1.045 133 V HN 0.891 nan 8.190 nan 0.000 0.432 134 A N 3.639 126.402 122.820 -0.094 0.000 2.355 134 A HA 0.994 5.314 4.320 0.000 0.000 0.317 134 A C -0.552 176.978 177.584 -0.090 0.000 1.094 134 A CA -0.590 51.383 52.037 -0.106 0.000 0.764 134 A CB 1.153 20.102 19.000 -0.084 0.000 1.230 134 A HN 1.930 nan 8.150 nan 0.000 0.448 135 I N -1.594 118.917 120.570 -0.099 0.000 3.074 135 I HA 0.608 4.778 4.170 0.000 0.000 0.310 135 I C -1.097 174.964 176.117 -0.093 0.000 1.153 135 I CA -0.954 60.297 61.300 -0.081 0.000 0.993 135 I CB 2.207 40.156 38.000 -0.085 0.000 1.237 135 I HN 0.421 nan 8.210 nan 0.000 0.443 136 D N 3.204 123.557 120.400 -0.080 0.000 2.352 136 D HA 0.514 5.154 4.640 0.000 0.000 0.245 136 D C 0.273 176.432 176.300 -0.234 0.000 1.224 136 D CA -0.062 53.879 54.000 -0.098 0.000 0.879 136 D CB 1.385 42.166 40.800 -0.030 0.000 1.057 136 D HN 0.746 nan 8.370 nan 0.000 0.491 137 A N 2.893 125.489 122.820 -0.373 0.000 2.574 137 A HA 0.148 4.468 4.320 0.000 0.000 0.283 137 A C 1.560 178.922 177.584 -0.369 0.000 1.270 137 A CA 0.074 51.620 52.037 -0.819 0.000 0.945 137 A CB -0.179 18.096 19.000 -1.209 0.000 1.127 137 A HN 0.467 nan 8.150 nan 0.000 0.522 138 S N -0.705 114.899 115.700 -0.160 0.000 2.496 138 S HA 0.155 4.625 4.470 0.000 0.000 0.224 138 S C 0.449 175.055 174.600 0.010 0.000 0.996 138 S CA 0.079 58.239 58.200 -0.067 0.000 0.927 138 S CB -0.510 62.663 63.200 -0.045 0.000 0.774 138 S HN 0.227 nan 8.310 nan 0.000 0.524 139 L N 2.654 123.924 121.223 0.078 0.000 2.397 139 L HA 0.305 4.645 4.340 0.000 0.000 0.271 139 L C 1.696 178.686 176.870 0.201 0.000 1.148 139 L CA 0.425 55.359 54.840 0.157 0.000 0.825 139 L CB 0.080 42.280 42.059 0.235 0.000 1.117 139 L HN 0.108 nan 8.230 nan 0.000 0.456 140 T N -0.329 114.327 114.554 0.170 0.000 2.803 140 T HA -0.189 4.161 4.350 0.000 0.000 0.269 140 T C 1.861 176.733 174.700 0.287 0.000 1.052 140 T CA 1.696 63.901 62.100 0.176 0.000 1.136 140 T CB -0.145 68.852 68.868 0.214 0.000 0.864 140 T HN 0.836 nan 8.240 nan 0.000 0.467 141 S N 1.044 116.954 115.700 0.351 0.000 2.399 141 S HA -0.099 4.371 4.470 0.000 0.000 0.231 141 S C 1.785 176.703 174.600 0.530 0.000 1.022 141 S CA 0.673 59.145 58.200 0.453 0.000 0.983 141 S CB -0.835 62.631 63.200 0.443 0.000 0.803 141 S HN 0.487 nan 8.310 nan 0.000 0.480 142 F N 2.296 122.412 119.950 0.277 0.000 2.163 142 F HA 0.030 4.557 4.527 0.000 0.000 0.297 142 F C 2.847 178.830 175.800 0.305 0.000 1.094 142 F CA 1.607 59.624 58.000 0.027 0.000 1.290 142 F CB -0.513 38.442 39.000 -0.076 0.000 1.017 142 F HN 0.245 nan 8.300 nan 0.000 0.483 143 Q N -0.414 119.638 119.800 0.419 0.000 2.096 143 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 143 Q C 1.528 177.604 176.000 0.127 0.000 0.982 143 Q CA 2.050 57.996 55.803 0.238 0.000 0.850 143 Q CB -0.397 28.170 28.738 -0.285 0.000 0.901 143 Q HN 0.530 nan 8.270 nan 0.000 0.422 144 F N -0.704 119.403 119.950 0.261 0.000 2.664 144 F HA 0.136 4.663 4.527 0.000 0.000 0.303 144 F C 0.208 175.987 175.800 -0.035 0.000 1.092 144 F CA -0.954 57.106 58.000 0.099 0.000 1.305 144 F CB 0.203 39.251 39.000 0.080 0.000 1.054 144 F HN 0.076 nan 8.300 nan 0.000 0.565 145 Y N 1.006 121.264 120.300 -0.069 0.000 2.895 145 Y HA -0.139 4.411 4.550 0.000 0.000 0.334 145 Y C 1.252 176.919 175.900 -0.388 0.000 1.261 145 Y CA 0.430 58.385 58.100 -0.243 0.000 1.560 145 Y CB 0.812 38.989 38.460 -0.471 0.000 1.253 145 Y HN 0.048 nan 8.280 nan 0.000 0.582 146 S N 3.823 118.943 115.700 -0.966 0.000 2.942 146 S HA 0.390 4.860 4.470 0.000 0.000 0.220 146 S C -0.321 173.654 174.600 -1.042 0.000 0.945 146 S CA 0.207 57.935 58.200 -0.787 0.000 0.851 146 S CB 0.214 63.172 63.200 -0.402 0.000 0.820 146 S HN 0.706 nan 8.310 nan 0.000 0.624 147 K N -0.890 118.935 120.400 -0.959 0.000 2.499 147 K HA 0.593 4.913 4.320 0.000 0.000 0.277 147 K C -0.484 175.950 176.600 -0.277 0.000 1.025 147 K CA -0.338 55.627 56.287 -0.537 0.000 0.900 147 K CB 1.723 34.076 32.500 -0.246 0.000 1.494 147 K HN 0.569 nan 8.250 nan 0.000 0.442 148 G N -0.374 108.423 108.800 -0.006 0.000 2.728 148 G HA2 -0.183 3.777 3.960 0.000 0.000 0.294 148 G HA3 -0.183 3.777 3.960 0.000 0.000 0.294 148 G C -1.171 173.878 174.900 0.247 0.000 1.342 148 G CA -0.783 44.375 45.100 0.097 0.000 0.866 148 G HN 0.345 nan 8.290 nan 0.000 0.534 149 V N 1.158 121.191 119.914 0.200 0.000 2.408 149 V HA 0.382 4.502 4.120 0.000 0.000 0.267 149 V C 0.399 176.681 176.094 0.314 0.000 1.047 149 V CA -0.169 62.271 62.300 0.233 0.000 0.937 149 V CB 0.836 32.773 31.823 0.189 0.000 0.999 149 V HN 0.806 nan 8.190 nan 0.000 0.472 150 Y N 6.896 127.331 120.300 0.225 0.000 2.496 150 Y HA 0.405 4.955 4.550 0.000 0.000 0.334 150 Y C -0.667 175.412 175.900 0.298 0.000 1.080 150 Y CA -0.206 58.032 58.100 0.230 0.000 1.355 150 Y CB 0.283 38.773 38.460 0.050 0.000 1.193 150 Y HN 0.637 nan 8.280 nan 0.000 0.523 151 Y N 6.167 126.208 120.300 -0.432 0.000 2.441 151 Y HA 0.410 4.960 4.550 0.000 0.000 0.334 151 Y C -1.938 173.673 175.900 -0.481 0.000 1.061 151 Y CA -1.145 56.736 58.100 -0.364 0.000 1.032 151 Y CB 1.356 39.760 38.460 -0.094 0.000 1.266 151 Y HN 0.675 nan 8.280 nan 0.000 0.441 152 D N 4.015 123.758 120.400 -1.096 0.000 2.855 152 D HA 0.242 4.882 4.640 0.000 0.000 0.241 152 D C 0.465 176.303 176.300 -0.771 0.000 1.277 152 D CA 0.563 54.124 54.000 -0.732 0.000 0.918 152 D CB 2.069 42.646 40.800 -0.371 0.000 1.462 152 D HN 0.927 nan 8.370 nan 0.000 0.559 153 E N 1.333 121.201 120.200 -0.555 0.000 2.204 153 E HA -0.150 4.200 4.350 0.000 0.000 0.195 153 E C 1.481 177.997 176.600 -0.140 0.000 0.990 153 E CA 1.701 57.928 56.400 -0.289 0.000 0.821 153 E CB -0.453 29.218 29.700 -0.047 0.000 0.750 153 E HN 0.462 nan 8.360 nan 0.000 0.477 154 S N -1.463 114.172 115.700 -0.108 0.000 2.631 154 S HA 0.164 4.634 4.470 0.000 0.000 0.217 154 S C 0.974 175.562 174.600 -0.020 0.000 0.958 154 S CA -0.024 58.154 58.200 -0.036 0.000 0.920 154 S CB -1.159 62.038 63.200 -0.005 0.000 0.776 154 S HN 0.538 nan 8.310 nan 0.000 0.517 155 c N 3.387 121.958 118.600 -0.048 0.000 2.653 155 c HA 0.409 4.979 4.570 0.000 0.000 0.421 155 c C 0.410 174.505 174.090 0.009 0.000 1.334 155 c CA -0.397 55.935 56.329 0.004 0.000 1.885 155 c CB -0.706 41.817 42.510 0.022 0.000 2.645 155 c HN 0.611 nan 8.230 nan 0.000 0.601 156 N N 1.668 120.379 118.700 0.019 0.000 2.446 156 N HA 0.192 4.932 4.740 0.000 0.000 0.265 156 N C 0.779 176.303 175.510 0.022 0.000 0.975 156 N CA -0.030 53.031 53.050 0.019 0.000 0.928 156 N CB 1.733 40.227 38.487 0.013 0.000 1.160 156 N HN 0.780 nan 8.380 nan 0.000 0.495 157 S N 1.835 117.554 115.700 0.031 0.000 2.481 157 S HA -0.040 4.430 4.470 0.000 0.000 0.231 157 S C 0.677 175.291 174.600 0.023 0.000 0.996 157 S CA 0.646 58.866 58.200 0.033 0.000 0.942 157 S CB 0.152 63.380 63.200 0.047 0.000 0.768 157 S HN 0.471 nan 8.310 nan 0.000 0.520 158 D N 1.819 122.231 120.400 0.019 0.000 2.323 158 D HA 0.076 4.716 4.640 0.000 0.000 0.209 158 D C 0.396 176.701 176.300 0.009 0.000 0.973 158 D CA 0.525 54.535 54.000 0.016 0.000 0.874 158 D CB -0.350 40.460 40.800 0.016 0.000 0.930 158 D HN 0.423 nan 8.370 nan 0.000 0.521 159 N N 1.014 119.716 118.700 0.004 0.000 3.234 159 N HA 0.106 4.846 4.740 0.000 0.000 0.272 159 N C -0.966 174.534 175.510 -0.017 0.000 1.254 159 N CA -0.143 52.904 53.050 -0.005 0.000 1.087 159 N CB -0.287 38.196 38.487 -0.006 0.000 1.356 159 N HN -0.023 nan 8.380 nan 0.000 0.511 160 L N 2.172 123.384 121.223 -0.017 0.000 2.315 160 L HA 0.269 4.609 4.340 0.000 0.000 0.283 160 L C 0.721 177.561 176.870 -0.050 0.000 1.089 160 L CA -0.360 54.459 54.840 -0.034 0.000 0.833 160 L CB 0.434 42.476 42.059 -0.028 0.000 1.170 160 L HN 0.512 nan 8.230 nan 0.000 0.442 161 N N -0.131 118.539 118.700 -0.050 0.000 2.067 161 N HA 0.051 4.791 4.740 0.000 0.000 0.227 161 N C -0.192 175.331 175.510 0.021 0.000 1.348 161 N CA -0.413 52.615 53.050 -0.038 0.000 0.879 161 N CB 0.371 38.835 38.487 -0.038 0.000 1.109 161 N HN 0.564 nan 8.380 nan 0.000 0.501 162 H N 0.355 119.345 119.070 -0.133 0.000 2.865 162 H HA 0.781 5.337 4.556 0.000 0.000 0.362 162 H C -1.610 173.637 175.328 -0.135 0.000 1.114 162 H CA -0.921 55.049 56.048 -0.129 0.000 1.208 162 H CB 1.772 31.418 29.762 -0.193 0.000 1.727 162 H HN 0.259 nan 8.280 nan 0.000 0.534 163 A N 4.454 126.939 122.820 -0.559 0.000 2.288 163 A HA 0.695 5.015 4.320 0.000 0.000 0.320 163 A C -0.519 176.696 177.584 -0.614 0.000 1.217 163 A CA 0.107 51.883 52.037 -0.434 0.000 0.840 163 A CB 0.121 19.006 19.000 -0.190 0.000 1.179 163 A HN 0.717 nan 8.150 nan 0.000 0.504 164 V N 0.159 119.838 119.914 -0.392 0.000 3.087 164 V HA 0.883 5.003 4.120 0.000 0.000 0.311 164 V C -1.019 174.990 176.094 -0.142 0.000 1.333 164 V CA -0.946 61.170 62.300 -0.307 0.000 1.054 164 V CB 1.423 33.079 31.823 -0.278 0.000 1.123 164 V HN 1.006 nan 8.190 nan 0.000 0.473 165 L N 1.089 122.260 121.223 -0.086 0.000 2.409 165 L HA 0.912 5.252 4.340 0.000 0.000 0.272 165 L C -0.045 176.857 176.870 0.052 0.000 0.980 165 L CA -0.394 54.444 54.840 -0.004 0.000 0.826 165 L CB 1.362 43.432 42.059 0.018 0.000 1.268 165 L HN 1.155 nan 8.230 nan 0.000 0.407 166 A N 4.396 127.254 122.820 0.065 0.000 2.316 166 A HA 0.504 4.824 4.320 0.000 0.000 0.311 166 A C 0.704 178.400 177.584 0.187 0.000 1.339 166 A CA 0.050 52.171 52.037 0.140 0.000 0.960 166 A CB 0.234 19.275 19.000 0.069 0.000 1.152 166 A HN 1.225 nan 8.150 nan 0.000 0.547 167 V N 0.920 120.984 119.914 0.249 0.000 3.596 167 V HA 0.620 4.740 4.120 0.000 0.000 0.289 167 V C 0.666 176.948 176.094 0.314 0.000 1.336 167 V CA 0.623 63.072 62.300 0.250 0.000 1.137 167 V CB -1.072 30.923 31.823 0.287 0.000 0.966 167 V HN 1.629 nan 8.190 nan 0.000 0.428 168 G N -0.096 108.912 108.800 0.347 0.000 2.345 168 G HA2 0.437 4.397 3.960 0.000 0.000 0.285 168 G HA3 0.437 4.397 3.960 0.000 0.000 0.285 168 G C -1.485 173.656 174.900 0.401 0.000 1.297 168 G CA -0.191 45.081 45.100 0.287 0.000 0.875 168 G HN 1.181 nan 8.290 nan 0.000 0.506 169 Y N -2.158 118.247 120.300 0.175 0.000 2.656 169 Y HA 0.895 5.445 4.550 0.000 0.000 0.334 169 Y C 0.261 176.053 175.900 -0.181 0.000 1.179 169 Y CA -0.507 57.587 58.100 -0.009 0.000 1.050 169 Y CB 1.250 39.581 38.460 -0.215 0.000 1.308 169 Y HN 1.910 nan 8.280 nan 0.000 0.456 170 G N 0.603 109.189 108.800 -0.356 0.000 2.500 170 G HA2 0.578 4.538 3.960 0.000 0.000 0.299 170 G HA3 0.578 4.538 3.960 0.000 0.000 0.299 170 G C -2.301 172.165 174.900 -0.724 0.000 1.242 170 G CA -0.917 43.902 45.100 -0.467 0.000 0.859 170 G HN 0.760 nan 8.290 nan 0.000 0.481 171 I N 0.759 121.095 120.570 -0.390 0.000 2.500 171 I HA 0.357 4.527 4.170 0.000 0.000 0.286 171 I C -0.603 175.536 176.117 0.036 0.000 1.063 171 I CA -0.361 60.828 61.300 -0.185 0.000 1.062 171 I CB 2.382 40.317 38.000 -0.108 0.000 1.223 171 I HN 0.453 nan 8.210 nan 0.000 0.435 172 Q N 5.837 125.749 119.800 0.186 0.000 2.431 172 Q HA 0.391 4.731 4.340 0.000 0.000 0.249 172 Q C 0.218 176.269 176.000 0.084 0.000 1.025 172 Q CA -0.262 55.641 55.803 0.166 0.000 0.835 172 Q CB 1.151 30.006 28.738 0.195 0.000 1.207 172 Q HN 0.678 nan 8.270 nan 0.000 0.490 173 K N 2.360 122.787 120.400 0.045 0.000 3.257 173 K HA -0.212 4.108 4.320 0.000 0.000 0.270 173 K C 0.663 177.272 176.600 0.015 0.000 0.984 173 K CA 1.515 57.816 56.287 0.022 0.000 0.739 173 K CB -2.808 29.704 32.500 0.021 0.000 1.351 173 K HN 1.620 nan 8.250 nan 0.000 0.463 174 G N -1.576 107.227 108.800 0.005 0.000 2.253 174 G HA2 -0.270 3.690 3.960 0.000 0.000 0.251 174 G HA3 -0.270 3.690 3.960 0.000 0.000 0.251 174 G C 0.117 175.010 174.900 -0.012 0.000 0.998 174 G CA 0.422 45.517 45.100 -0.009 0.000 0.621 174 G HN 1.388 nan 8.290 nan 0.000 0.524 175 N N 1.261 119.969 118.700 0.013 0.000 2.439 175 N HA 0.464 5.204 4.740 0.000 0.000 0.249 175 N C -0.116 175.406 175.510 0.020 0.000 1.003 175 N CA -0.512 52.549 53.050 0.019 0.000 0.942 175 N CB 1.012 39.531 38.487 0.053 0.000 1.115 175 N HN 0.248 nan 8.380 nan 0.000 0.505 176 K N 2.085 122.451 120.400 -0.056 0.000 2.401 176 K HA 0.095 4.415 4.320 0.000 0.000 0.278 176 K C -0.390 176.143 176.600 -0.111 0.000 1.018 176 K CA 0.047 56.236 56.287 -0.162 0.000 0.981 176 K CB 0.236 32.618 32.500 -0.197 0.000 0.933 176 K HN 0.684 nan 8.250 nan 0.000 0.477 177 H N -0.976 118.009 119.070 -0.142 0.000 2.977 177 H HA 0.463 5.019 4.556 0.000 0.000 0.350 177 H C -1.672 173.540 175.328 -0.193 0.000 1.238 177 H CA -1.166 54.827 56.048 -0.092 0.000 1.124 177 H CB 0.415 30.210 29.762 0.055 0.000 1.866 177 H HN 0.472 nan 8.280 nan 0.000 0.550 178 W N 0.987 122.515 121.300 0.381 0.000 2.496 178 W HA 0.570 5.230 4.660 0.000 0.000 0.327 178 W C -0.496 176.238 176.519 0.357 0.000 1.086 178 W CA -0.916 56.633 57.345 0.340 0.000 1.222 178 W CB 1.341 30.940 29.460 0.232 0.000 1.304 178 W HN 0.406 nan 8.180 nan 0.000 0.547 179 I N 5.452 126.361 120.570 0.566 0.000 2.312 179 I HA 0.205 4.375 4.170 0.000 0.000 0.291 179 I C -0.323 176.014 176.117 0.366 0.000 1.031 179 I CA -0.499 61.023 61.300 0.371 0.000 1.293 179 I CB 0.129 38.289 38.000 0.267 0.000 1.403 179 I HN 0.112 nan 8.210 nan 0.000 0.484 180 I N 6.716 127.487 120.570 0.335 0.000 2.382 180 I HA 0.277 4.447 4.170 0.000 0.000 0.286 180 I C 0.077 176.309 176.117 0.192 0.000 1.002 180 I CA -0.678 60.767 61.300 0.241 0.000 1.135 180 I CB 1.567 39.665 38.000 0.163 0.000 1.288 180 I HN 0.590 nan 8.210 nan 0.000 0.448 181 K N 5.264 125.696 120.400 0.053 0.000 2.276 181 K HA 0.209 4.529 4.320 0.000 0.000 0.285 181 K C -0.173 176.229 176.600 -0.330 0.000 1.062 181 K CA -0.300 55.778 56.287 -0.350 0.000 0.918 181 K CB 0.796 33.172 32.500 -0.205 0.000 1.055 181 K HN 0.482 nan 8.250 nan 0.000 0.477 182 N N 0.597 119.035 118.700 -0.436 0.000 2.478 182 N HA 0.185 4.925 4.740 0.000 0.000 0.275 182 N C -0.465 174.730 175.510 -0.525 0.000 1.221 182 N CA -0.390 52.323 53.050 -0.561 0.000 0.979 182 N CB 1.440 39.395 38.487 -0.887 0.000 1.202 182 N HN 0.536 nan 8.380 nan 0.000 0.564 183 S N -0.449 114.866 115.700 -0.642 0.000 2.661 183 S HA 0.272 4.742 4.470 0.000 0.000 0.245 183 S C -0.421 174.010 174.600 -0.282 0.000 1.117 183 S CA -0.668 57.225 58.200 -0.512 0.000 1.091 183 S CB -0.465 62.341 63.200 -0.655 0.000 0.887 183 S HN 0.528 nan 8.310 nan 0.000 0.491 184 W N 2.140 123.221 121.300 -0.366 0.000 2.926 184 W HA 0.622 5.282 4.660 0.000 0.000 0.419 184 W C 1.084 177.528 176.519 -0.125 0.000 0.993 184 W CA -0.583 56.577 57.345 -0.308 0.000 2.025 184 W CB -0.699 28.468 29.460 -0.488 0.000 1.152 184 W HN 0.691 nan 8.180 nan 0.000 0.659 185 G N 0.928 109.765 108.800 0.060 0.000 2.756 185 G HA2 -0.268 3.692 3.960 0.000 0.000 0.678 185 G HA3 -0.268 3.692 3.960 0.000 0.000 0.678 185 G C 0.532 175.514 174.900 0.137 0.000 1.349 185 G CA -0.324 44.823 45.100 0.078 0.000 0.847 185 G HN 0.216 nan 8.290 nan 0.000 0.548 186 E N 0.118 120.386 120.200 0.114 0.000 2.358 186 E HA -0.043 4.307 4.350 0.000 0.000 0.195 186 E C 1.772 178.458 176.600 0.143 0.000 1.010 186 E CA 0.599 57.076 56.400 0.128 0.000 0.856 186 E CB -0.004 29.756 29.700 0.100 0.000 0.795 186 E HN 0.398 nan 8.360 nan 0.000 0.504 187 N N -0.147 118.646 118.700 0.154 0.000 2.412 187 N HA -0.043 4.697 4.740 0.000 0.000 0.184 187 N C -0.241 175.386 175.510 0.196 0.000 1.101 187 N CA 0.259 53.393 53.050 0.140 0.000 0.881 187 N CB 0.038 38.594 38.487 0.115 0.000 0.969 187 N HN 0.182 nan 8.380 nan 0.000 0.459 188 W N 1.475 122.829 121.300 0.089 0.000 2.381 188 W HA 0.480 5.140 4.660 0.000 0.000 0.329 188 W C 1.172 177.754 176.519 0.105 0.000 1.157 188 W CA 0.607 58.026 57.345 0.124 0.000 1.240 188 W CB 0.589 30.179 29.460 0.215 0.000 1.199 188 W HN 0.260 nan 8.180 nan 0.000 0.579 189 G N 3.469 111.660 108.800 -1.015 0.000 2.611 189 G HA2 -0.394 3.566 3.960 0.000 0.000 0.301 189 G HA3 -0.394 3.566 3.960 0.000 0.000 0.301 189 G C -0.197 174.520 174.900 -0.305 0.000 1.233 189 G CA 0.562 45.104 45.100 -0.931 0.000 0.993 189 G HN 0.855 nan 8.290 nan 0.000 0.553 190 N N 1.687 120.347 118.700 -0.068 0.000 2.817 190 N HA 0.361 5.101 4.740 0.000 0.000 0.234 190 N C 0.334 175.931 175.510 0.146 0.000 1.066 190 N CA 0.203 53.267 53.050 0.023 0.000 0.926 190 N CB -0.241 38.282 38.487 0.060 0.000 1.176 190 N HN 0.677 nan 8.380 nan 0.000 0.506 191 K N 1.715 122.185 120.400 0.117 0.000 3.016 191 K HA -0.232 4.088 4.320 0.000 0.000 0.262 191 K C 0.677 177.429 176.600 0.254 0.000 1.043 191 K CA 0.818 57.210 56.287 0.174 0.000 0.761 191 K CB -1.548 31.052 32.500 0.166 0.000 1.230 191 K HN 0.830 nan 8.250 nan 0.000 0.485 192 G N -1.759 107.183 108.800 0.236 0.000 2.194 192 G HA2 -0.319 3.641 3.960 0.000 0.000 0.236 192 G HA3 -0.319 3.641 3.960 0.000 0.000 0.236 192 G C -0.215 174.735 174.900 0.083 0.000 0.987 192 G CA 0.245 45.456 45.100 0.185 0.000 0.635 192 G HN 0.279 nan 8.290 nan 0.000 0.520 193 Y N -0.489 119.930 120.300 0.199 0.000 2.528 193 Y HA 0.800 5.350 4.550 0.000 0.000 0.335 193 Y C 0.365 176.330 175.900 0.108 0.000 1.093 193 Y CA -0.872 57.319 58.100 0.152 0.000 1.134 193 Y CB 1.908 40.422 38.460 0.091 0.000 1.253 193 Y HN 0.249 nan 8.280 nan 0.000 0.478 194 I N 2.646 123.320 120.570 0.175 0.000 2.619 194 I HA 0.409 4.579 4.170 0.000 0.000 0.292 194 I C -1.802 174.279 176.117 -0.059 0.000 1.100 194 I CA -0.713 60.449 61.300 -0.230 0.000 1.043 194 I CB 1.280 38.893 38.000 -0.645 0.000 1.239 194 I HN 0.464 nan 8.210 nan 0.000 0.420 195 L N 7.733 128.917 121.223 -0.065 0.000 2.265 195 L HA 0.501 4.841 4.340 0.000 0.000 0.288 195 L C -0.480 176.469 176.870 0.132 0.000 1.058 195 L CA -0.257 54.592 54.840 0.015 0.000 0.809 195 L CB 1.267 43.223 42.059 -0.171 0.000 1.179 195 L HN 0.557 nan 8.230 nan 0.000 0.429 196 M N 2.598 122.374 119.600 0.292 0.000 2.383 196 M HA 0.475 4.955 4.480 0.000 0.000 0.325 196 M C 0.123 176.696 176.300 0.455 0.000 1.092 196 M CA -0.621 54.924 55.300 0.409 0.000 0.961 196 M CB 2.185 35.045 32.600 0.435 0.000 1.672 196 M HN 0.671 nan 8.290 nan 0.000 0.438 197 A N 3.173 126.238 122.820 0.409 0.000 2.580 197 A HA 0.121 4.441 4.320 0.000 0.000 0.244 197 A C -0.060 177.706 177.584 0.304 0.000 1.045 197 A CA 0.564 52.786 52.037 0.309 0.000 0.761 197 A CB -0.021 19.169 19.000 0.317 0.000 0.962 197 A HN 0.894 nan 8.150 nan 0.000 0.512 198 R N 2.586 123.127 120.500 0.068 0.000 2.514 198 R HA 0.374 4.714 4.340 0.000 0.000 0.301 198 R C -0.259 176.013 176.300 -0.047 0.000 0.962 198 R CA -0.507 55.522 56.100 -0.119 0.000 0.882 198 R CB 0.459 30.291 30.300 -0.780 0.000 1.143 198 R HN 0.837 nan 8.270 nan 0.000 0.452 199 N N 2.311 121.040 118.700 0.048 0.000 2.747 199 N HA -0.146 4.594 4.740 0.000 0.000 0.249 199 N C -1.369 174.162 175.510 0.035 0.000 1.107 199 N CA 0.975 54.044 53.050 0.031 0.000 0.707 199 N CB -0.474 37.985 38.487 -0.047 0.000 1.054 199 N HN 0.632 nan 8.380 nan 0.000 0.555 200 K N 0.709 121.161 120.400 0.087 0.000 2.901 200 K HA 0.207 4.527 4.320 0.000 0.000 0.199 200 K C 0.360 177.042 176.600 0.137 0.000 1.140 200 K CA -0.623 55.706 56.287 0.071 0.000 1.030 200 K CB 0.016 32.535 32.500 0.033 0.000 1.437 200 K HN 0.206 nan 8.250 nan 0.000 0.552 201 N N 2.523 121.288 118.700 0.108 0.000 2.705 201 N HA -0.261 4.479 4.740 0.000 0.000 0.255 201 N C -0.442 175.149 175.510 0.136 0.000 1.008 201 N CA 0.871 53.987 53.050 0.111 0.000 0.742 201 N CB -1.345 37.202 38.487 0.098 0.000 0.906 201 N HN 0.632 nan 8.380 nan 0.000 0.541 202 N N -2.097 116.698 118.700 0.158 0.000 2.714 202 N HA -0.214 4.526 4.740 0.000 0.000 0.253 202 N C -0.422 175.188 175.510 0.166 0.000 1.024 202 N CA 1.130 54.278 53.050 0.162 0.000 0.726 202 N CB -1.232 37.322 38.487 0.111 0.000 0.908 202 N HN 0.753 nan 8.380 nan 0.000 0.542 203 A N 0.443 123.397 122.820 0.223 0.000 2.520 203 A HA 0.368 4.688 4.320 0.000 0.000 0.245 203 A C 1.773 179.470 177.584 0.189 0.000 1.072 203 A CA 0.519 52.693 52.037 0.227 0.000 0.761 203 A CB -0.145 19.060 19.000 0.341 0.000 1.004 203 A HN 1.292 nan 8.150 nan 0.000 0.499 204 c N 0.627 119.307 118.600 0.133 0.000 4.320 204 c HA -0.158 4.412 4.570 0.000 0.000 0.281 204 c C 1.661 175.787 174.090 0.059 0.000 1.432 204 c CA 0.792 57.181 56.329 0.101 0.000 1.884 204 c CB -2.295 40.309 42.510 0.155 0.000 1.378 204 c HN 2.859 nan 8.230 nan 0.000 0.771 205 G N -0.422 108.416 108.800 0.063 0.000 2.221 205 G HA2 -0.299 3.661 3.960 0.000 0.000 0.265 205 G HA3 -0.299 3.661 3.960 0.000 0.000 0.265 205 G C 0.468 175.369 174.900 0.002 0.000 1.041 205 G CA 0.513 45.634 45.100 0.034 0.000 0.807 205 G HN 1.090 nan 8.290 nan 0.000 0.502 206 I N 0.046 120.617 120.570 0.001 0.000 2.315 206 I HA 0.062 4.232 4.170 0.000 0.000 0.251 206 I C 2.402 178.411 176.117 -0.180 0.000 1.125 206 I CA 2.782 64.016 61.300 -0.110 0.000 1.392 206 I CB 0.076 37.978 38.000 -0.165 0.000 1.065 206 I HN 0.589 nan 8.210 nan 0.000 0.424 207 A N -0.747 122.016 122.820 -0.096 0.000 2.500 207 A HA 0.221 4.541 4.320 0.000 0.000 0.267 207 A C 1.497 179.068 177.584 -0.022 0.000 1.290 207 A CA -0.106 51.882 52.037 -0.082 0.000 0.928 207 A CB -0.560 18.424 19.000 -0.025 0.000 1.066 207 A HN 0.377 nan 8.150 nan 0.000 0.516 208 N N -0.469 118.223 118.700 -0.014 0.000 2.333 208 N HA 0.062 4.802 4.740 0.000 0.000 0.178 208 N C 0.041 175.559 175.510 0.013 0.000 1.018 208 N CA 0.867 53.922 53.050 0.008 0.000 0.882 208 N CB 0.179 38.674 38.487 0.013 0.000 0.984 208 N HN 0.378 nan 8.380 nan 0.000 0.434 209 L N 0.164 121.389 121.223 0.004 0.000 2.574 209 L HA 0.523 4.863 4.340 0.000 0.000 0.258 209 L C -1.110 175.772 176.870 0.020 0.000 1.520 209 L CA -0.346 54.509 54.840 0.025 0.000 0.775 209 L CB 0.411 42.495 42.059 0.042 0.000 1.028 209 L HN -0.123 nan 8.230 nan 0.000 0.516 210 A N 0.842 123.677 122.820 0.024 0.000 2.312 210 A HA 0.935 5.255 4.320 0.000 0.000 0.326 210 A C -0.178 177.468 177.584 0.103 0.000 1.172 210 A CA 0.185 52.247 52.037 0.043 0.000 0.821 210 A CB 1.042 20.043 19.000 0.001 0.000 1.166 210 A HN 0.575 nan 8.150 nan 0.000 0.493 211 S N 0.366 116.163 115.700 0.161 0.000 2.596 211 S HA 0.866 5.336 4.470 0.000 0.000 0.270 211 S C -0.843 173.915 174.600 0.264 0.000 1.155 211 S CA -0.695 57.610 58.200 0.174 0.000 0.827 211 S CB 1.135 64.454 63.200 0.200 0.000 1.130 211 S HN 1.664 nan 8.310 nan 0.000 0.467 212 F N -1.308 118.671 119.950 0.048 0.000 2.601 212 F HA 0.902 5.429 4.527 0.000 0.000 0.309 212 F C -3.216 172.335 175.800 -0.414 0.000 1.089 212 F CA -2.429 55.469 58.000 -0.169 0.000 0.940 212 F CB 1.352 40.298 39.000 -0.091 0.000 1.273 212 F HN 0.452 nan 8.300 nan 0.000 0.450 213 P HA 0.277 nan 4.420 nan 0.000 0.277 213 P C -1.417 175.814 177.300 -0.115 0.000 1.240 213 P CA -0.434 62.303 63.100 -0.604 0.000 0.798 213 P CB 1.759 32.993 31.700 -0.777 0.000 0.979 214 K N 1.870 122.221 120.400 -0.081 0.000 2.123 214 K HA 0.607 4.927 4.320 0.000 0.000 0.259 214 K C 0.189 176.785 176.600 -0.007 0.000 0.960 214 K CA -0.610 55.682 56.287 0.008 0.000 0.872 214 K CB 1.342 33.842 32.500 -0.000 0.000 1.079 214 K HN 0.506 nan 8.250 nan 0.000 0.440 215 M N 0.000 119.606 119.600 0.010 0.000 2.572 215 M HA 0.000 4.480 4.480 0.000 0.000 0.227 215 M CA 0.000 55.302 55.300 0.004 0.000 0.988 215 M CB 0.000 32.601 32.600 0.002 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411