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 3oow_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVQVGVIXGS KSDWSTXKEC CDILDNLGIG YECEVVSAHR TPDKXFDYAE DATA SEQUENCE TAKERGLKVI IAGAGGAAHL PGXVAAKTTL PVLGVPVKSS TLNGQDSLLS DATA SEQUENCE IVQXPAGIPV ATFAIGXAGA KNAALFAASI LQHTDINIAK ALAEFRAEQT DATA SEQUENCE RFVLENPDPR E 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.601 174.600 0.002 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 V N 3.070 122.982 119.914 -0.002 0.000 2.356 3 V HA 0.315 4.435 4.120 0.000 0.000 0.258 3 V C 0.758 176.870 176.094 0.029 0.000 1.065 3 V CA 0.147 62.453 62.300 0.010 0.000 0.935 3 V CB 0.229 32.048 31.823 -0.007 0.000 1.061 3 V HN 0.958 nan 8.190 nan 0.000 0.484 4 Q N 3.006 122.838 119.800 0.053 0.000 2.353 4 Q HA 0.248 4.588 4.340 0.000 0.000 0.240 4 Q C -0.116 175.927 176.000 0.072 0.000 0.868 4 Q CA 0.267 56.100 55.803 0.050 0.000 0.944 4 Q CB 1.643 30.406 28.738 0.041 0.000 1.104 4 Q HN 0.606 nan 8.270 nan 0.000 0.531 5 V N 0.548 120.531 119.914 0.114 0.000 2.540 5 V HA 0.573 4.693 4.120 0.000 0.000 0.302 5 V C -0.004 176.202 176.094 0.186 0.000 1.035 5 V CA -0.924 61.455 62.300 0.132 0.000 0.873 5 V CB 1.651 33.545 31.823 0.117 0.000 0.992 5 V HN 0.165 nan 8.190 nan 0.000 0.428 6 G N 3.089 112.003 108.800 0.190 0.000 2.335 6 G HA2 0.557 4.517 3.960 0.000 0.000 0.314 6 G HA3 0.557 4.517 3.960 0.000 0.000 0.314 6 G C -0.815 174.208 174.900 0.205 0.000 1.129 6 G CA -0.334 44.929 45.100 0.271 0.000 0.912 6 G HN 0.558 nan 8.290 nan 0.000 0.443 7 V N 4.799 124.825 119.914 0.187 0.000 2.347 7 V HA 0.534 4.654 4.120 0.000 0.000 0.280 7 V C 0.469 176.607 176.094 0.074 0.000 1.021 7 V CA -0.502 61.865 62.300 0.113 0.000 0.847 7 V CB 0.296 32.179 31.823 0.100 0.000 0.990 7 V HN 0.761 nan 8.190 nan 0.000 0.444 11 S N -0.661 115.043 115.700 0.008 0.000 2.565 11 S HA 0.506 4.976 4.470 0.000 0.000 0.269 11 S C 0.361 174.981 174.600 0.034 0.000 1.153 11 S CA -0.332 57.877 58.200 0.014 0.000 0.835 11 S CB 1.810 65.023 63.200 0.021 0.000 1.122 11 S HN 0.027 nan 8.310 nan 0.000 0.462 12 K N 1.079 121.493 120.400 0.024 0.000 2.209 12 K HA -0.087 4.233 4.320 0.000 0.000 0.204 12 K C 2.144 178.809 176.600 0.108 0.000 1.048 12 K CA 1.636 57.948 56.287 0.042 0.000 0.940 12 K CB -0.398 32.104 32.500 0.003 0.000 0.729 12 K HN 0.795 nan 8.250 nan 0.000 0.451 13 S N 1.102 116.849 115.700 0.078 0.000 2.507 13 S HA -0.110 4.360 4.470 0.000 0.000 0.235 13 S C 1.110 175.765 174.600 0.093 0.000 0.988 13 S CA 1.081 59.330 58.200 0.080 0.000 0.944 13 S CB -0.071 63.158 63.200 0.049 0.000 0.762 13 S HN 0.157 nan 8.310 nan 0.000 0.526 14 D N 0.273 120.737 120.400 0.106 0.000 2.355 14 D HA 0.004 4.644 4.640 0.000 0.000 0.218 14 D C 1.230 177.631 176.300 0.169 0.000 1.004 14 D CA 0.181 54.244 54.000 0.104 0.000 0.880 14 D CB -0.403 40.448 40.800 0.085 0.000 0.911 14 D HN 0.630 nan 8.370 nan 0.000 0.528 15 W N 2.186 123.481 121.300 -0.009 0.000 2.363 15 W HA -0.232 4.428 4.660 0.000 0.000 0.296 15 W C 1.940 178.455 176.519 -0.007 0.000 1.212 15 W CA 1.508 58.849 57.345 -0.007 0.000 1.260 15 W CB 0.229 29.688 29.460 -0.001 0.000 1.131 15 W HN 0.029 nan 8.180 nan 0.000 0.530 16 S N 0.104 115.775 115.700 -0.048 0.000 2.419 16 S HA -0.135 4.335 4.470 0.000 0.000 0.235 16 S C 0.969 175.438 174.600 -0.218 0.000 1.019 16 S CA 1.451 59.543 58.200 -0.180 0.000 0.982 16 S CB -0.915 62.250 63.200 -0.059 0.000 0.789 16 S HN 0.030 nan 8.310 nan 0.000 0.490 20 E N 0.977 120.941 120.200 -0.392 0.000 2.152 20 E HA -0.121 4.229 4.350 0.000 0.000 0.192 20 E C 1.799 178.272 176.600 -0.212 0.000 0.983 20 E CA 1.151 57.406 56.400 -0.242 0.000 0.818 20 E CB -0.253 29.340 29.700 -0.179 0.000 0.758 20 E HN 0.380 nan 8.360 nan 0.000 0.467 21 C N 0.656 119.820 119.300 -0.228 0.000 2.436 21 C HA -0.157 4.303 4.460 0.000 0.000 0.277 21 C C 3.026 177.843 174.990 -0.288 0.000 1.241 21 C CA 0.946 59.829 59.018 -0.225 0.000 1.721 21 C CB -1.089 26.538 27.740 -0.189 0.000 2.043 21 C HN 0.496 nan 8.230 nan 0.000 0.472 22 C N 0.768 119.869 119.300 -0.332 0.000 2.429 22 C HA -0.083 4.377 4.460 0.000 0.000 0.277 22 C C 2.252 177.082 174.990 -0.267 0.000 1.262 22 C CA 1.416 60.145 59.018 -0.483 0.000 1.733 22 C CB -1.441 26.171 27.740 -0.214 0.000 2.010 22 C HN 0.621 nan 8.230 nan 0.000 0.483 23 D N 1.052 121.354 120.400 -0.163 0.000 2.133 23 D HA -0.123 4.517 4.640 0.000 0.000 0.195 23 D C 1.914 178.175 176.300 -0.065 0.000 0.997 23 D CA 1.257 55.211 54.000 -0.078 0.000 0.840 23 D CB -0.415 40.332 40.800 -0.088 0.000 0.947 23 D HN 0.465 nan 8.370 nan 0.000 0.452 24 I N 0.319 120.822 120.570 -0.111 0.000 2.252 24 I HA -0.211 3.959 4.170 0.000 0.000 0.245 24 I C 2.382 178.434 176.117 -0.108 0.000 1.102 24 I CA 0.594 61.833 61.300 -0.103 0.000 1.385 24 I CB -0.206 37.691 38.000 -0.173 0.000 1.064 24 I HN 0.015 nan 8.210 nan 0.000 0.414 25 L N 0.255 121.382 121.223 -0.160 0.000 2.046 25 L HA -0.246 4.094 4.340 0.000 0.000 0.208 25 L C 2.253 179.152 176.870 0.049 0.000 1.077 25 L CA 1.314 56.091 54.840 -0.105 0.000 0.747 25 L CB -0.733 41.163 42.059 -0.272 0.000 0.896 25 L HN 0.249 nan 8.230 nan 0.000 0.432 26 D N 0.298 120.754 120.400 0.095 0.000 2.092 26 D HA -0.185 4.455 4.640 0.000 0.000 0.193 26 D C 1.898 178.251 176.300 0.089 0.000 0.994 26 D CA 1.430 55.528 54.000 0.163 0.000 0.828 26 D CB -0.427 40.471 40.800 0.163 0.000 0.963 26 D HN 0.425 nan 8.370 nan 0.000 0.450 27 N N 0.051 118.787 118.700 0.059 0.000 2.205 27 N HA -0.103 4.637 4.740 0.000 0.000 0.186 27 N C 1.555 177.104 175.510 0.065 0.000 1.015 27 N CA 0.424 53.512 53.050 0.064 0.000 0.862 27 N CB -0.011 38.527 38.487 0.084 0.000 0.986 27 N HN 0.155 nan 8.380 nan 0.000 0.429 28 L N -0.166 121.082 121.223 0.042 0.000 2.591 28 L HA 0.190 4.530 4.340 0.000 0.000 0.228 28 L C 1.087 177.978 176.870 0.036 0.000 1.133 28 L CA -0.146 54.711 54.840 0.030 0.000 0.880 28 L CB -0.088 41.955 42.059 -0.027 0.000 1.033 28 L HN 0.203 nan 8.230 nan 0.000 0.450 29 G N 1.346 110.179 108.800 0.054 0.000 2.198 29 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 29 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 29 G C 0.128 175.065 174.900 0.062 0.000 1.025 29 G CA 0.000 45.134 45.100 0.056 0.000 0.769 29 G HN 0.335 nan 8.290 nan 0.000 0.507 30 I N 1.034 121.656 120.570 0.087 0.000 2.365 30 I HA 0.502 4.672 4.170 0.000 0.000 0.291 30 I C 1.262 177.488 176.117 0.181 0.000 1.004 30 I CA -0.286 61.074 61.300 0.099 0.000 1.311 30 I CB 1.509 39.550 38.000 0.069 0.000 1.401 30 I HN 0.136 nan 8.210 nan 0.000 0.491 31 G N 5.629 114.500 108.800 0.117 0.000 2.390 31 G HA2 0.441 4.401 3.960 0.000 0.000 0.270 31 G HA3 0.441 4.401 3.960 0.000 0.000 0.270 31 G C -1.125 173.868 174.900 0.154 0.000 1.211 31 G CA -0.030 45.114 45.100 0.073 0.000 0.842 31 G HN 0.662 nan 8.290 nan 0.000 0.519 32 Y N -0.901 119.418 120.300 0.032 0.000 2.670 32 Y HA 0.715 5.265 4.550 0.000 0.000 0.334 32 Y C -0.607 175.327 175.900 0.055 0.000 1.185 32 Y CA -1.638 56.490 58.100 0.046 0.000 1.053 32 Y CB 1.147 39.638 38.460 0.052 0.000 1.298 32 Y HN 0.695 nan 8.280 nan 0.000 0.459 33 E N 1.022 121.344 120.200 0.203 0.000 2.256 33 E HA 0.704 5.054 4.350 0.000 0.000 0.267 33 E C -1.307 175.472 176.600 0.299 0.000 0.892 33 E CA -1.119 55.363 56.400 0.137 0.000 0.775 33 E CB 2.399 32.165 29.700 0.109 0.000 1.207 33 E HN 0.998 nan 8.360 nan 0.000 0.420 34 C N 0.417 119.847 119.300 0.217 0.000 2.498 34 C HA 0.859 5.319 4.460 0.000 0.000 0.316 34 C C -0.464 174.544 174.990 0.030 0.000 1.209 34 C CA -0.556 58.571 59.018 0.181 0.000 1.518 34 C CB 0.512 28.407 27.740 0.260 0.000 2.147 34 C HN 1.049 nan 8.230 nan 0.000 0.483 35 E N 1.525 121.717 120.200 -0.013 0.000 2.372 35 E HA 0.548 4.898 4.350 0.000 0.000 0.279 35 E C -1.607 174.932 176.600 -0.103 0.000 0.946 35 E CA -0.567 55.791 56.400 -0.072 0.000 0.769 35 E CB 2.365 32.034 29.700 -0.052 0.000 1.230 35 E HN 0.692 nan 8.360 nan 0.000 0.442 36 V N 3.502 123.355 119.914 -0.102 0.000 2.408 36 V HA 0.287 4.407 4.120 0.000 0.000 0.267 36 V C -0.429 175.608 176.094 -0.095 0.000 1.047 36 V CA -0.347 61.901 62.300 -0.085 0.000 0.937 36 V CB 0.964 32.744 31.823 -0.072 0.000 0.999 36 V HN 0.415 nan 8.190 nan 0.000 0.472 37 V N 4.363 124.207 119.914 -0.116 0.000 2.419 37 V HA 0.341 4.461 4.120 0.000 0.000 0.287 37 V C 0.083 176.123 176.094 -0.090 0.000 1.017 37 V CA -0.267 61.959 62.300 -0.123 0.000 0.844 37 V CB 1.870 33.550 31.823 -0.238 0.000 1.011 37 V HN 0.820 nan 8.190 nan 0.000 0.429 38 S N 3.509 119.172 115.700 -0.063 0.000 2.438 38 S HA 0.579 5.049 4.470 0.000 0.000 0.293 38 S C 1.308 175.855 174.600 -0.088 0.000 1.141 38 S CA 0.162 58.322 58.200 -0.066 0.000 1.080 38 S CB 1.572 64.754 63.200 -0.030 0.000 0.978 38 S HN 0.959 nan 8.310 nan 0.000 0.479 39 A N 4.207 126.921 122.820 -0.177 0.000 1.972 39 A HA -0.055 4.265 4.320 0.000 0.000 0.219 39 A C 1.538 179.000 177.584 -0.203 0.000 1.169 39 A CA 1.656 53.560 52.037 -0.221 0.000 0.635 39 A CB -0.787 18.004 19.000 -0.348 0.000 0.810 39 A HN 1.012 nan 8.150 nan 0.000 0.446 40 H N -2.036 117.039 119.070 0.007 0.000 2.418 40 H HA 0.186 4.742 4.556 0.000 0.000 0.300 40 H C 2.239 177.558 175.328 -0.015 0.000 1.041 40 H CA 0.738 56.784 56.048 -0.002 0.000 1.364 40 H CB 0.218 29.969 29.762 -0.019 0.000 1.439 40 H HN 0.320 nan 8.280 nan 0.000 0.540 41 R N 0.315 120.866 120.500 0.085 0.000 2.237 41 R HA 0.050 4.391 4.340 0.000 0.000 0.195 41 R C 0.322 176.628 176.300 0.009 0.000 0.956 41 R CA 1.270 57.394 56.100 0.040 0.000 1.029 41 R CB 0.686 31.004 30.300 0.031 0.000 0.972 41 R HN 0.216 nan 8.270 nan 0.000 0.493 42 T N -1.942 112.609 114.554 -0.005 0.000 3.630 42 T HA 0.253 4.603 4.350 0.000 0.000 0.238 42 T C -2.145 172.541 174.700 -0.025 0.000 1.195 42 T CA -1.469 60.623 62.100 -0.013 0.000 1.433 42 T CB 1.173 70.035 68.868 -0.009 0.000 0.940 42 T HN -0.130 nan 8.240 nan 0.000 0.641 43 P HA -0.051 nan 4.420 nan 0.000 0.218 43 P C 0.745 177.957 177.300 -0.147 0.000 1.149 43 P CA 1.059 64.094 63.100 -0.110 0.000 0.817 43 P CB 0.303 31.908 31.700 -0.158 0.000 0.785 44 D N 0.024 120.362 120.400 -0.104 0.000 2.123 44 D HA -0.073 4.567 4.640 0.000 0.000 0.200 44 D C 1.285 177.616 176.300 0.053 0.000 0.976 44 D CA 0.822 54.787 54.000 -0.058 0.000 0.831 44 D CB -0.356 40.422 40.800 -0.037 0.000 0.974 44 D HN 0.275 nan 8.370 nan 0.000 0.469 48 D N 0.175 120.734 120.400 0.265 0.000 2.117 48 D HA -0.181 4.459 4.640 0.000 0.000 0.197 48 D C 1.955 178.338 176.300 0.139 0.000 0.987 48 D CA 1.673 55.769 54.000 0.159 0.000 0.829 48 D CB -0.547 40.331 40.800 0.129 0.000 0.961 48 D HN 0.347 nan 8.370 nan 0.000 0.460 49 Y N 1.617 121.957 120.300 0.066 0.000 2.128 49 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 49 Y C 2.316 178.234 175.900 0.031 0.000 1.154 49 Y CA 1.995 60.122 58.100 0.045 0.000 1.149 49 Y CB -0.298 38.190 38.460 0.047 0.000 0.976 49 Y HN -0.041 nan 8.280 nan 0.000 0.505 50 A N 0.071 123.032 122.820 0.235 0.000 1.877 50 A HA -0.203 4.117 4.320 0.000 0.000 0.216 50 A C 2.065 179.643 177.584 -0.010 0.000 1.186 50 A CA 1.870 53.972 52.037 0.108 0.000 0.620 50 A CB -0.809 18.230 19.000 0.065 0.000 0.822 50 A HN 0.610 nan 8.150 nan 0.000 0.443 51 E N -0.726 119.464 120.200 -0.018 0.000 2.085 51 E HA -0.168 4.182 4.350 0.000 0.000 0.194 51 E C 2.034 178.604 176.600 -0.050 0.000 0.994 51 E CA 1.813 58.188 56.400 -0.041 0.000 0.801 51 E CB -0.239 29.451 29.700 -0.017 0.000 0.743 51 E HN 0.837 nan 8.360 nan 0.000 0.453 52 T N -2.309 112.204 114.554 -0.069 0.000 3.081 52 T HA 0.332 4.682 4.350 0.000 0.000 0.250 52 T C 1.840 176.456 174.700 -0.140 0.000 1.100 52 T CA 0.351 62.396 62.100 -0.092 0.000 1.038 52 T CB 0.385 69.199 68.868 -0.090 0.000 0.962 52 T HN 0.129 nan 8.240 nan 0.000 0.516 53 A N 2.547 125.258 122.820 -0.181 0.000 1.892 53 A HA -0.134 4.186 4.320 0.000 0.000 0.218 53 A C 2.381 179.897 177.584 -0.113 0.000 1.188 53 A CA 1.997 53.905 52.037 -0.214 0.000 0.631 53 A CB -0.767 18.130 19.000 -0.171 0.000 0.822 53 A HN 0.550 nan 8.150 nan 0.000 0.447 54 K N 0.059 120.417 120.400 -0.071 0.000 2.057 54 K HA -0.214 4.106 4.320 0.000 0.000 0.207 54 K C 2.092 178.666 176.600 -0.043 0.000 1.049 54 K CA 1.714 57.975 56.287 -0.043 0.000 0.931 54 K CB -0.211 32.271 32.500 -0.030 0.000 0.714 54 K HN 0.790 nan 8.250 nan 0.000 0.440 55 E N 0.087 120.258 120.200 -0.049 0.000 2.268 55 E HA -0.185 4.165 4.350 0.000 0.000 0.195 55 E C 1.502 178.074 176.600 -0.047 0.000 0.995 55 E CA 0.719 57.095 56.400 -0.041 0.000 0.836 55 E CB -0.066 29.611 29.700 -0.037 0.000 0.763 55 E HN 0.236 nan 8.360 nan 0.000 0.491 56 R N 0.103 120.562 120.500 -0.068 0.000 2.323 56 R HA 0.075 4.415 4.340 0.000 0.000 0.198 56 R C 1.007 177.276 176.300 -0.052 0.000 0.988 56 R CA 0.527 56.585 56.100 -0.070 0.000 1.041 56 R CB 0.229 30.461 30.300 -0.113 0.000 0.926 56 R HN 0.454 nan 8.270 nan 0.000 0.476 57 G N 0.842 109.617 108.800 -0.041 0.000 2.157 57 G HA2 -0.259 3.701 3.960 0.000 0.000 0.248 57 G HA3 -0.259 3.701 3.960 0.000 0.000 0.248 57 G C 0.125 175.016 174.900 -0.016 0.000 0.979 57 G CA -0.348 44.737 45.100 -0.024 0.000 0.650 57 G HN 0.160 nan 8.290 nan 0.000 0.529 58 L N -0.048 121.159 121.223 -0.026 0.000 2.439 58 L HA 0.392 4.732 4.340 0.000 0.000 0.269 58 L C 1.475 178.350 176.870 0.009 0.000 1.179 58 L CA -0.329 54.509 54.840 -0.003 0.000 0.828 58 L CB 0.778 42.829 42.059 -0.014 0.000 1.106 58 L HN -0.054 nan 8.230 nan 0.000 0.467 59 K N 1.590 122.006 120.400 0.027 0.000 2.399 59 K HA 0.317 4.637 4.320 0.000 0.000 0.196 59 K C -0.419 176.209 176.600 0.046 0.000 1.103 59 K CA 0.361 56.666 56.287 0.030 0.000 0.986 59 K CB 1.245 33.761 32.500 0.027 0.000 0.952 59 K HN 0.349 nan 8.250 nan 0.000 0.541 60 V N 1.901 121.852 119.914 0.061 0.000 2.932 60 V HA 0.439 4.559 4.120 0.000 0.000 0.307 60 V C -0.881 175.273 176.094 0.100 0.000 1.147 60 V CA -0.872 61.477 62.300 0.082 0.000 0.951 60 V CB 2.767 34.639 31.823 0.081 0.000 1.031 60 V HN -0.032 nan 8.190 nan 0.000 0.426 61 I N 4.467 125.105 120.570 0.114 0.000 2.433 61 I HA 0.539 4.709 4.170 0.000 0.000 0.292 61 I C -0.789 175.393 176.117 0.109 0.000 1.001 61 I CA -0.490 60.892 61.300 0.137 0.000 1.119 61 I CB 1.916 40.018 38.000 0.170 0.000 1.289 61 I HN 0.408 nan 8.210 nan 0.000 0.438 62 I N 5.638 126.261 120.570 0.089 0.000 2.362 62 I HA 0.592 4.762 4.170 0.000 0.000 0.289 62 I C -0.057 176.088 176.117 0.047 0.000 0.994 62 I CA -0.453 60.880 61.300 0.056 0.000 1.158 62 I CB 1.662 39.667 38.000 0.007 0.000 1.315 62 I HN 0.584 nan 8.210 nan 0.000 0.451 63 A N 4.813 127.661 122.820 0.048 0.000 2.330 63 A HA 0.833 5.153 4.320 0.000 0.000 0.313 63 A C -0.149 177.455 177.584 0.033 0.000 1.124 63 A CA -0.520 51.535 52.037 0.030 0.000 0.774 63 A CB 1.379 20.398 19.000 0.032 0.000 1.198 63 A HN 0.807 nan 8.150 nan 0.000 0.465 64 G N 0.493 109.308 108.800 0.025 0.000 2.415 64 G HA2 0.813 4.773 3.960 0.000 0.000 0.327 64 G HA3 0.813 4.773 3.960 0.000 0.000 0.327 64 G C -0.446 174.466 174.900 0.020 0.000 1.182 64 G CA 0.085 45.201 45.100 0.028 0.000 0.924 64 G HN 1.745 nan 8.290 nan 0.000 0.470 65 A N 0.545 123.377 122.820 0.021 0.000 2.610 65 A HA 0.965 5.285 4.320 0.000 0.000 0.291 65 A C -0.098 177.496 177.584 0.017 0.000 1.086 65 A CA -0.087 51.957 52.037 0.013 0.000 0.677 65 A CB 1.460 20.458 19.000 -0.003 0.000 1.278 65 A HN 1.703 nan 8.150 nan 0.000 0.414 66 G N -1.215 107.593 108.800 0.013 0.000 2.644 66 G HA2 0.761 4.721 3.960 0.000 0.000 0.307 66 G HA3 0.761 4.721 3.960 0.000 0.000 0.307 66 G C 0.685 175.588 174.900 0.005 0.000 1.250 66 G CA 0.185 45.292 45.100 0.012 0.000 0.996 66 G HN 2.422 nan 8.290 nan 0.000 0.489 67 G N -0.115 108.687 108.800 0.003 0.000 2.556 67 G HA2 0.208 4.168 3.960 0.000 0.000 0.283 67 G HA3 0.208 4.168 3.960 0.000 0.000 0.283 67 G C 0.857 175.752 174.900 -0.009 0.000 1.177 67 G CA 0.638 45.734 45.100 -0.007 0.000 0.978 67 G HN 2.117 nan 8.290 nan 0.000 0.554 68 A N 0.712 123.503 122.820 -0.047 0.000 2.797 68 A HA 0.708 5.028 4.320 0.000 0.000 0.296 68 A C 0.766 178.245 177.584 -0.175 0.000 1.580 68 A CA 1.377 53.366 52.037 -0.080 0.000 1.277 68 A CB -0.729 18.178 19.000 -0.154 0.000 1.101 68 A HN 2.324 nan 8.150 nan 0.000 0.562 69 A N 2.346 125.170 122.820 0.007 0.000 2.506 69 A HA 0.475 4.795 4.320 0.000 0.000 0.320 69 A C 0.461 178.149 177.584 0.174 0.000 1.424 69 A CA -0.367 51.690 52.037 0.032 0.000 1.044 69 A CB -0.485 18.543 19.000 0.046 0.000 1.140 69 A HN 0.924 nan 8.150 nan 0.000 0.538 70 H N 2.077 121.169 119.070 0.036 0.000 2.648 70 H HA 0.014 4.570 4.556 0.000 0.000 0.265 70 H C 1.714 177.022 175.328 -0.033 0.000 0.961 70 H CA 0.188 56.244 56.048 0.014 0.000 1.185 70 H CB 0.466 30.255 29.762 0.045 0.000 1.449 70 H HN 0.643 nan 8.280 nan 0.000 0.523 71 L N 2.510 123.757 121.223 0.040 0.000 2.012 71 L HA -0.074 4.266 4.340 0.000 0.000 0.210 71 L C -0.920 175.972 176.870 0.038 0.000 1.073 71 L CA 1.795 56.638 54.840 0.003 0.000 0.748 71 L CB -0.831 41.204 42.059 -0.040 0.000 0.891 71 L HN 0.084 nan 8.230 nan 0.000 0.431 72 P HA -0.024 nan 4.420 nan 0.000 0.216 72 P C 0.821 178.150 177.300 0.048 0.000 1.153 72 P CA 1.354 64.483 63.100 0.048 0.000 0.848 72 P CB -0.418 31.312 31.700 0.050 0.000 0.787 76 A N 0.573 123.406 122.820 0.021 0.000 2.019 76 A HA 0.065 4.385 4.320 0.000 0.000 0.219 76 A C 2.111 179.683 177.584 -0.021 0.000 1.164 76 A CA 2.478 54.520 52.037 0.009 0.000 0.644 76 A CB -0.503 18.507 19.000 0.017 0.000 0.805 76 A HN 1.008 nan 8.150 nan 0.000 0.449 77 A N -1.209 121.589 122.820 -0.037 0.000 2.067 77 A HA -0.035 4.285 4.320 0.000 0.000 0.219 77 A C 1.809 179.313 177.584 -0.134 0.000 1.158 77 A CA 1.455 53.450 52.037 -0.070 0.000 0.661 77 A CB -0.072 18.892 19.000 -0.060 0.000 0.801 77 A HN 0.262 nan 8.150 nan 0.000 0.452 78 K N -0.870 119.429 120.400 -0.168 0.000 2.413 78 K HA 0.153 4.473 4.320 0.000 0.000 0.204 78 K C -0.117 176.407 176.600 -0.127 0.000 1.041 78 K CA 0.339 56.483 56.287 -0.237 0.000 1.082 78 K CB 0.577 32.824 32.500 -0.423 0.000 0.871 78 K HN 0.340 nan 8.250 nan 0.000 0.535 79 T N -0.202 114.311 114.554 -0.068 0.000 2.916 79 T HA 0.189 4.539 4.350 0.000 0.000 0.305 79 T C 0.555 175.243 174.700 -0.020 0.000 1.119 79 T CA -0.397 61.681 62.100 -0.036 0.000 1.008 79 T CB 1.572 70.435 68.868 -0.008 0.000 1.129 79 T HN 0.143 nan 8.240 nan 0.000 0.480 80 T N 2.038 116.583 114.554 -0.015 0.000 3.107 80 T HA 0.352 4.702 4.350 0.000 0.000 0.249 80 T C 0.998 175.704 174.700 0.010 0.000 1.096 80 T CA -0.217 61.880 62.100 -0.004 0.000 1.012 80 T CB -0.447 68.417 68.868 -0.006 0.000 0.977 80 T HN 0.464 nan 8.240 nan 0.000 0.527 81 L N 2.510 123.742 121.223 0.015 0.000 2.483 81 L HA 0.271 4.611 4.340 0.000 0.000 0.276 81 L C -1.876 175.023 176.870 0.048 0.000 1.213 81 L CA -1.954 52.905 54.840 0.031 0.000 0.843 81 L CB -0.041 42.039 42.059 0.034 0.000 1.107 81 L HN 0.048 nan 8.230 nan 0.000 0.487 82 P HA 0.072 nan 4.420 nan 0.000 0.267 82 P C -0.796 176.566 177.300 0.104 0.000 1.209 82 P CA -0.030 63.126 63.100 0.093 0.000 0.763 82 P CB 0.768 32.544 31.700 0.126 0.000 0.816 83 V N 5.263 125.235 119.914 0.096 0.000 2.417 83 V HA 0.330 4.450 4.120 0.000 0.000 0.291 83 V C 0.429 176.594 176.094 0.118 0.000 1.024 83 V CA -0.658 61.701 62.300 0.099 0.000 0.861 83 V CB 1.459 33.326 31.823 0.073 0.000 0.985 83 V HN 0.341 nan 8.190 nan 0.000 0.436 84 L N 4.304 125.616 121.223 0.149 0.000 2.307 84 L HA 0.761 5.101 4.340 0.000 0.000 0.284 84 L C 0.654 177.627 176.870 0.171 0.000 1.023 84 L CA -0.386 54.587 54.840 0.222 0.000 0.810 84 L CB 1.594 43.805 42.059 0.254 0.000 1.231 84 L HN 0.744 nan 8.230 nan 0.000 0.423 85 G N 2.358 111.263 108.800 0.175 0.000 2.372 85 G HA2 0.560 4.520 3.960 0.000 0.000 0.323 85 G HA3 0.560 4.520 3.960 0.000 0.000 0.323 85 G C -0.852 174.143 174.900 0.158 0.000 1.152 85 G CA -0.328 44.843 45.100 0.117 0.000 0.906 85 G HN 0.301 nan 8.290 nan 0.000 0.460 86 V N 4.453 124.429 119.914 0.104 0.000 2.334 86 V HA 0.313 4.433 4.120 0.000 0.000 0.281 86 V C -2.165 173.962 176.094 0.054 0.000 1.016 86 V CA -1.709 60.644 62.300 0.088 0.000 0.832 86 V CB 1.929 33.777 31.823 0.043 0.000 0.999 86 V HN 0.591 nan 8.190 nan 0.000 0.439 87 P HA 0.199 nan 4.420 nan 0.000 0.276 87 P C -0.344 176.970 177.300 0.024 0.000 1.264 87 P CA -0.033 63.086 63.100 0.032 0.000 0.769 87 P CB 0.770 32.486 31.700 0.026 0.000 0.840 88 V N 4.764 124.690 119.914 0.020 0.000 2.530 88 V HA 0.101 4.221 4.120 0.000 0.000 0.282 88 V C 1.043 177.144 176.094 0.011 0.000 1.048 88 V CA -0.439 61.869 62.300 0.014 0.000 0.997 88 V CB 0.598 32.431 31.823 0.017 0.000 0.987 88 V HN 0.476 nan 8.190 nan 0.000 0.477 89 K N 4.006 124.410 120.400 0.007 0.000 2.382 89 K HA 0.105 4.425 4.320 0.000 0.000 0.286 89 K C 0.463 177.066 176.600 0.006 0.000 1.062 89 K CA -0.142 56.148 56.287 0.006 0.000 1.000 89 K CB 0.221 32.722 32.500 0.002 0.000 0.954 89 K HN 0.891 nan 8.250 nan 0.000 0.470 90 S N 2.436 118.140 115.700 0.007 0.000 2.548 90 S HA -0.002 4.468 4.470 0.000 0.000 0.277 90 S C 1.326 175.929 174.600 0.004 0.000 1.315 90 S CA -0.269 57.934 58.200 0.006 0.000 1.050 90 S CB 1.636 64.839 63.200 0.005 0.000 0.918 90 S HN 0.702 nan 8.310 nan 0.000 0.497 91 S N 2.027 117.730 115.700 0.004 0.000 2.400 91 S HA -0.194 4.276 4.470 0.000 0.000 0.232 91 S C 1.758 176.360 174.600 0.002 0.000 1.025 91 S CA 1.460 59.662 58.200 0.003 0.000 0.993 91 S CB -1.430 61.772 63.200 0.004 0.000 0.808 91 S HN 1.000 nan 8.310 nan 0.000 0.478 92 T N 0.155 114.710 114.554 0.002 0.000 2.837 92 T HA 0.269 4.619 4.350 0.000 0.000 0.248 92 T C 1.511 176.212 174.700 0.002 0.000 1.033 92 T CA 0.436 62.537 62.100 0.001 0.000 1.150 92 T CB -0.622 68.246 68.868 -0.000 0.000 0.865 92 T HN 0.375 nan 8.240 nan 0.000 0.425 93 L N 1.364 122.588 121.223 0.002 0.000 2.818 93 L HA 0.384 4.724 4.340 0.000 0.000 0.243 93 L C 0.067 176.940 176.870 0.004 0.000 1.185 93 L CA -0.286 54.556 54.840 0.003 0.000 0.988 93 L CB -0.449 41.612 42.059 0.004 0.000 1.292 93 L HN 0.268 nan 8.230 nan 0.000 0.519 94 N N 1.348 120.050 118.700 0.004 0.000 2.708 94 N HA -0.221 4.519 4.740 0.000 0.000 0.249 94 N C 1.145 176.659 175.510 0.005 0.000 1.097 94 N CA 1.109 54.161 53.050 0.004 0.000 0.710 94 N CB -1.170 37.319 38.487 0.003 0.000 1.032 94 N HN 0.667 nan 8.380 nan 0.000 0.551 95 G N -1.035 107.769 108.800 0.006 0.000 2.179 95 G HA2 -0.394 3.566 3.960 0.000 0.000 0.260 95 G HA3 -0.394 3.566 3.960 0.000 0.000 0.260 95 G C 0.886 175.791 174.900 0.009 0.000 0.977 95 G CA 0.827 45.932 45.100 0.009 0.000 0.641 95 G HN 0.556 nan 8.290 nan 0.000 0.533 96 Q N 0.163 119.967 119.800 0.007 0.000 2.119 96 Q HA -0.026 4.314 4.340 0.000 0.000 0.201 96 Q C 2.345 178.351 176.000 0.010 0.000 0.972 96 Q CA 1.660 57.467 55.803 0.007 0.000 0.847 96 Q CB -0.191 28.549 28.738 0.005 0.000 0.903 96 Q HN 0.748 nan 8.270 nan 0.000 0.433 97 D N 0.528 120.935 120.400 0.012 0.000 2.097 97 D HA -0.150 4.490 4.640 0.000 0.000 0.195 97 D C 1.783 178.097 176.300 0.024 0.000 0.989 97 D CA 1.694 55.704 54.000 0.017 0.000 0.827 97 D CB -0.639 40.170 40.800 0.013 0.000 0.966 97 D HN -0.001 nan 8.370 nan 0.000 0.456 98 S N 0.419 116.131 115.700 0.020 0.000 2.370 98 S HA -0.140 4.330 4.470 0.000 0.000 0.226 98 S C 1.869 176.485 174.600 0.026 0.000 1.033 98 S CA 1.071 59.286 58.200 0.025 0.000 1.011 98 S CB -0.537 62.675 63.200 0.020 0.000 0.852 98 S HN 0.297 nan 8.310 nan 0.000 0.457 99 L N 1.814 123.047 121.223 0.017 0.000 2.027 99 L HA 0.045 4.385 4.340 0.000 0.000 0.206 99 L C 2.002 178.876 176.870 0.006 0.000 1.074 99 L CA 1.623 56.467 54.840 0.007 0.000 0.745 99 L CB -0.647 41.412 42.059 0.000 0.000 0.898 99 L HN 0.268 nan 8.230 nan 0.000 0.433 100 L N -1.108 120.122 121.223 0.012 0.000 2.093 100 L HA -0.147 4.193 4.340 0.000 0.000 0.208 100 L C 2.439 179.325 176.870 0.026 0.000 1.085 100 L CA 1.213 56.061 54.840 0.012 0.000 0.755 100 L CB -0.659 41.408 42.059 0.014 0.000 0.904 100 L HN 0.240 nan 8.230 nan 0.000 0.435 101 S N -0.156 115.573 115.700 0.049 0.000 2.423 101 S HA -0.045 4.425 4.470 0.000 0.000 0.231 101 S C 1.849 176.496 174.600 0.079 0.000 1.014 101 S CA 1.065 59.319 58.200 0.089 0.000 0.965 101 S CB -0.047 63.232 63.200 0.131 0.000 0.785 101 S HN 0.313 nan 8.310 nan 0.000 0.495 102 I N -0.647 119.951 120.570 0.047 0.000 2.729 102 I HA 0.060 4.230 4.170 0.000 0.000 0.256 102 I C 2.151 178.267 176.117 -0.001 0.000 1.115 102 I CA 0.400 61.718 61.300 0.030 0.000 1.446 102 I CB -0.221 37.795 38.000 0.026 0.000 1.176 102 I HN 0.109 nan 8.210 nan 0.000 0.446 103 V N 0.702 120.606 119.914 -0.018 0.000 2.719 103 V HA -0.062 4.058 4.120 0.000 0.000 0.252 103 V C 1.383 177.457 176.094 -0.034 0.000 1.065 103 V CA 1.174 63.447 62.300 -0.045 0.000 1.086 103 V CB -0.200 31.585 31.823 -0.063 0.000 0.700 103 V HN 0.294 nan 8.190 nan 0.000 0.467 107 A N 0.234 123.047 122.820 -0.013 0.000 2.546 107 A HA 0.493 4.813 4.320 0.000 0.000 0.243 107 A C 1.223 178.800 177.584 -0.011 0.000 1.063 107 A CA 1.571 53.601 52.037 -0.012 0.000 0.757 107 A CB -0.675 18.319 19.000 -0.011 0.000 0.991 107 A HN 1.406 nan 8.150 nan 0.000 0.503 108 G N 0.968 109.761 108.800 -0.010 0.000 2.905 108 G HA2 -0.064 3.896 3.960 0.000 0.000 0.196 108 G HA3 -0.064 3.896 3.960 0.000 0.000 0.196 108 G C -0.122 174.772 174.900 -0.010 0.000 1.044 108 G CA 0.060 45.154 45.100 -0.009 0.000 0.778 108 G HN 0.795 nan 8.290 nan 0.000 0.474 109 I N 3.321 123.884 120.570 -0.011 0.000 2.493 109 I HA 0.377 4.547 4.170 0.000 0.000 0.279 109 I C -2.353 173.758 176.117 -0.009 0.000 1.045 109 I CA -1.875 59.419 61.300 -0.010 0.000 1.106 109 I CB 1.049 39.042 38.000 -0.012 0.000 1.216 109 I HN 0.035 nan 8.210 nan 0.000 0.459 110 P HA 0.497 nan 4.420 nan 0.000 0.286 110 P C -0.738 176.557 177.300 -0.008 0.000 1.261 110 P CA -0.474 62.618 63.100 -0.012 0.000 0.821 110 P CB 2.251 33.945 31.700 -0.011 0.000 1.013 111 V N 1.396 121.297 119.914 -0.022 0.000 2.483 111 V HA 0.499 4.619 4.120 0.000 0.000 0.297 111 V C 0.217 176.267 176.094 -0.073 0.000 1.027 111 V CA -1.018 61.270 62.300 -0.019 0.000 0.855 111 V CB 1.464 33.285 31.823 -0.004 0.000 0.995 111 V HN 0.798 nan 8.190 nan 0.000 0.424 112 A N 3.819 126.589 122.820 -0.084 0.000 2.444 112 A HA 0.590 4.910 4.320 0.000 0.000 0.273 112 A C 0.481 177.850 177.584 -0.358 0.000 1.136 112 A CA 0.126 52.005 52.037 -0.263 0.000 0.799 112 A CB -0.147 18.711 19.000 -0.237 0.000 1.081 112 A HN 0.766 nan 8.150 nan 0.000 0.509 113 T N 3.104 117.338 114.554 -0.533 0.000 2.824 113 T HA 0.641 4.991 4.350 0.000 0.000 0.280 113 T C -0.488 173.741 174.700 -0.784 0.000 0.995 113 T CA 0.087 61.933 62.100 -0.422 0.000 1.009 113 T CB 0.530 69.272 68.868 -0.211 0.000 0.955 113 T HN 0.385 nan 8.240 nan 0.000 0.452 114 F N 0.685 120.575 119.950 -0.100 0.000 2.631 114 F HA 0.712 5.239 4.527 0.000 0.000 0.350 114 F C 0.912 176.680 175.800 -0.053 0.000 1.080 114 F CA -1.480 56.467 58.000 -0.087 0.000 1.026 114 F CB 0.580 39.527 39.000 -0.089 0.000 1.347 114 F HN 0.615 nan 8.300 nan 0.000 0.501 115 A N 0.721 123.629 122.820 0.146 0.000 2.547 115 A HA 0.248 4.568 4.320 0.000 0.000 0.233 115 A C -0.056 177.563 177.584 0.059 0.000 1.067 115 A CA -0.239 51.841 52.037 0.071 0.000 0.763 115 A CB -0.446 18.593 19.000 0.065 0.000 1.007 115 A HN 0.593 nan 8.150 nan 0.000 0.506 116 I N 1.713 122.302 120.570 0.032 0.000 2.710 116 I HA 0.363 4.533 4.170 0.000 0.000 0.286 116 I C 1.257 177.386 176.117 0.020 0.000 1.181 116 I CA 1.761 63.075 61.300 0.024 0.000 1.430 116 I CB -0.339 37.670 38.000 0.014 0.000 1.367 116 I HN 1.188 nan 8.210 nan 0.000 0.577 120 G N 0.554 109.373 108.800 0.032 0.000 2.408 120 G HA2 0.152 4.112 3.960 0.000 0.000 0.217 120 G HA3 0.152 4.112 3.960 0.000 0.000 0.217 120 G C 1.680 176.557 174.900 -0.040 0.000 1.150 120 G CA 1.916 47.057 45.100 0.067 0.000 0.776 120 G HN 1.273 nan 8.290 nan 0.000 0.542 121 A N 1.154 123.940 122.820 -0.058 0.000 1.865 121 A HA -0.089 4.231 4.320 0.000 0.000 0.217 121 A C 2.314 179.801 177.584 -0.162 0.000 1.191 121 A CA 2.109 54.079 52.037 -0.111 0.000 0.623 121 A CB -0.441 18.494 19.000 -0.107 0.000 0.826 121 A HN 0.382 nan 8.150 nan 0.000 0.444 122 K N -0.645 119.677 120.400 -0.130 0.000 2.026 122 K HA -0.142 4.178 4.320 0.000 0.000 0.208 122 K C 1.832 178.317 176.600 -0.192 0.000 1.048 122 K CA 1.434 57.638 56.287 -0.139 0.000 0.929 122 K CB -0.293 32.167 32.500 -0.067 0.000 0.713 122 K HN 0.367 nan 8.250 nan 0.000 0.439 123 N N 0.921 119.515 118.700 -0.176 0.000 2.223 123 N HA -0.116 4.624 4.740 0.000 0.000 0.185 123 N C 1.646 176.800 175.510 -0.593 0.000 1.016 123 N CA 1.243 54.151 53.050 -0.237 0.000 0.863 123 N CB -0.292 38.170 38.487 -0.041 0.000 0.983 123 N HN 0.207 nan 8.380 nan 0.000 0.429 124 A N 0.783 123.130 122.820 -0.788 0.000 1.902 124 A HA -0.014 4.306 4.320 0.000 0.000 0.217 124 A C 2.348 179.674 177.584 -0.430 0.000 1.181 124 A CA 1.921 53.380 52.037 -0.964 0.000 0.623 124 A CB -0.825 17.825 19.000 -0.584 0.000 0.818 124 A HN 0.312 nan 8.150 nan 0.000 0.443 125 A N -0.206 122.426 122.820 -0.315 0.000 1.877 125 A HA -0.050 4.270 4.320 0.000 0.000 0.216 125 A C 2.172 179.620 177.584 -0.227 0.000 1.186 125 A CA 1.520 53.416 52.037 -0.235 0.000 0.620 125 A CB -0.661 18.195 19.000 -0.240 0.000 0.822 125 A HN 0.469 nan 8.150 nan 0.000 0.443 126 L N -2.227 118.833 121.223 -0.272 0.000 2.083 126 L HA -0.166 4.174 4.340 0.000 0.000 0.209 126 L C 2.482 179.267 176.870 -0.142 0.000 1.083 126 L CA 1.619 56.297 54.840 -0.270 0.000 0.752 126 L CB -0.494 41.384 42.059 -0.302 0.000 0.899 126 L HN 0.512 nan 8.230 nan 0.000 0.433 127 F N 0.492 120.295 119.950 -0.245 0.000 2.186 127 F HA -0.190 4.337 4.527 0.000 0.000 0.299 127 F C 2.449 178.201 175.800 -0.080 0.000 1.090 127 F CA 1.150 59.078 58.000 -0.119 0.000 1.307 127 F CB -0.127 38.818 39.000 -0.092 0.000 1.019 127 F HN -0.001 nan 8.300 nan 0.000 0.489 128 A N 0.529 123.348 122.820 -0.002 0.000 1.883 128 A HA -0.155 4.165 4.320 0.000 0.000 0.217 128 A C 2.421 179.940 177.584 -0.109 0.000 1.186 128 A CA 1.910 53.927 52.037 -0.032 0.000 0.624 128 A CB -1.623 17.366 19.000 -0.018 0.000 0.822 128 A HN 0.488 nan 8.150 nan 0.000 0.444 129 A N 0.345 123.090 122.820 -0.126 0.000 1.917 129 A HA -0.198 4.122 4.320 0.000 0.000 0.219 129 A C 2.544 180.043 177.584 -0.140 0.000 1.182 129 A CA 2.804 54.769 52.037 -0.121 0.000 0.633 129 A CB -1.132 17.783 19.000 -0.141 0.000 0.819 129 A HN 1.171 nan 8.150 nan 0.000 0.448 130 S N -0.397 115.173 115.700 -0.216 0.000 2.423 130 S HA -0.074 4.396 4.470 0.000 0.000 0.231 130 S C 1.850 176.293 174.600 -0.262 0.000 1.014 130 S CA 1.366 59.416 58.200 -0.250 0.000 0.965 130 S CB -0.627 62.374 63.200 -0.331 0.000 0.785 130 S HN 0.500 nan 8.310 nan 0.000 0.495 131 I N 0.930 121.321 120.570 -0.298 0.000 2.277 131 I HA -0.014 4.156 4.170 0.000 0.000 0.243 131 I C 2.206 178.285 176.117 -0.064 0.000 1.094 131 I CA 0.950 62.140 61.300 -0.184 0.000 1.393 131 I CB -0.249 37.665 38.000 -0.143 0.000 1.078 131 I HN 0.268 nan 8.210 nan 0.000 0.417 132 L N 0.721 121.912 121.223 -0.054 0.000 2.291 132 L HA -0.161 4.179 4.340 0.000 0.000 0.214 132 L C 2.637 179.507 176.870 0.000 0.000 1.120 132 L CA 0.742 55.575 54.840 -0.012 0.000 0.799 132 L CB -0.573 41.477 42.059 -0.014 0.000 0.925 132 L HN 0.409 nan 8.230 nan 0.000 0.446 133 Q N -0.712 119.083 119.800 -0.009 0.000 2.291 133 Q HA -0.265 4.075 4.340 0.000 0.000 0.205 133 Q C 2.032 178.051 176.000 0.031 0.000 0.970 133 Q CA 1.437 57.240 55.803 0.000 0.000 0.876 133 Q CB -0.625 28.107 28.738 -0.010 0.000 0.935 133 Q HN 0.573 nan 8.270 nan 0.000 0.455 134 H N 1.439 120.483 119.070 -0.043 0.000 2.457 134 H HA -0.078 4.478 4.556 0.000 0.000 0.297 134 H C 0.539 175.854 175.328 -0.022 0.000 1.092 134 H CA 1.697 57.726 56.048 -0.032 0.000 1.309 134 H CB 0.482 30.224 29.762 -0.034 0.000 1.382 134 H HN 0.540 nan 8.280 nan 0.000 0.535 135 T N -2.203 112.285 114.554 -0.110 0.000 3.339 135 T HA 0.158 4.508 4.350 0.000 0.000 0.292 135 T C -0.478 174.181 174.700 -0.068 0.000 1.012 135 T CA -0.611 61.409 62.100 -0.133 0.000 0.937 135 T CB 0.410 69.232 68.868 -0.077 0.000 1.164 135 T HN 0.121 nan 8.240 nan 0.000 0.509 136 D N 0.788 121.157 120.400 -0.052 0.000 2.318 136 D HA 0.232 4.872 4.640 0.000 0.000 0.233 136 D C 0.753 177.039 176.300 -0.024 0.000 1.348 136 D CA -0.523 53.459 54.000 -0.030 0.000 0.983 136 D CB 0.922 41.713 40.800 -0.016 0.000 1.416 136 D HN -0.051 nan 8.370 nan 0.000 0.558 137 I N 2.366 122.921 120.570 -0.026 0.000 2.286 137 I HA -0.202 3.968 4.170 0.000 0.000 0.248 137 I C 1.876 177.989 176.117 -0.007 0.000 1.115 137 I CA 0.754 62.043 61.300 -0.018 0.000 1.392 137 I CB -0.769 37.220 38.000 -0.018 0.000 1.065 137 I HN 0.389 nan 8.210 nan 0.000 0.418 138 N N 1.161 119.858 118.700 -0.005 0.000 2.104 138 N HA -0.152 4.588 4.740 0.000 0.000 0.190 138 N C 1.974 177.487 175.510 0.005 0.000 1.024 138 N CA 1.313 54.364 53.050 0.002 0.000 0.853 138 N CB -0.301 38.189 38.487 0.004 0.000 1.008 138 N HN 0.379 nan 8.380 nan 0.000 0.424 139 I N 0.881 121.450 120.570 -0.001 0.000 2.252 139 I HA -0.186 3.984 4.170 0.000 0.000 0.245 139 I C 2.315 178.429 176.117 -0.005 0.000 1.102 139 I CA 0.799 62.096 61.300 -0.005 0.000 1.385 139 I CB -0.348 37.644 38.000 -0.013 0.000 1.064 139 I HN 0.046 nan 8.210 nan 0.000 0.414 140 A N 0.950 123.768 122.820 -0.004 0.000 1.892 140 A HA -0.302 4.018 4.320 0.000 0.000 0.218 140 A C 2.388 179.979 177.584 0.012 0.000 1.188 140 A CA 2.226 54.264 52.037 0.002 0.000 0.631 140 A CB -0.588 18.413 19.000 0.002 0.000 0.822 140 A HN 0.366 nan 8.150 nan 0.000 0.447 141 K N -0.592 119.816 120.400 0.013 0.000 2.025 141 K HA -0.030 4.290 4.320 0.000 0.000 0.207 141 K C 2.170 178.791 176.600 0.035 0.000 1.049 141 K CA 1.162 57.462 56.287 0.022 0.000 0.933 141 K CB -0.330 32.179 32.500 0.017 0.000 0.714 141 K HN 0.364 nan 8.250 nan 0.000 0.438 142 A N 1.030 123.870 122.820 0.033 0.000 1.933 142 A HA -0.136 4.184 4.320 0.000 0.000 0.218 142 A C 1.998 179.631 177.584 0.082 0.000 1.175 142 A CA 1.213 53.282 52.037 0.052 0.000 0.628 142 A CB -0.507 18.516 19.000 0.038 0.000 0.814 142 A HN 0.376 nan 8.150 nan 0.000 0.444 143 L N -0.440 120.812 121.223 0.047 0.000 2.072 143 L HA 0.071 4.411 4.340 0.000 0.000 0.205 143 L C 2.667 179.604 176.870 0.111 0.000 1.079 143 L CA 1.988 56.855 54.840 0.046 0.000 0.752 143 L CB -0.872 41.176 42.059 -0.019 0.000 0.906 143 L HN 0.320 nan 8.230 nan 0.000 0.436 144 A N -0.565 122.300 122.820 0.075 0.000 1.908 144 A HA -0.257 4.063 4.320 0.000 0.000 0.218 144 A C 2.247 179.884 177.584 0.089 0.000 1.181 144 A CA 1.812 53.894 52.037 0.075 0.000 0.627 144 A CB -0.725 18.303 19.000 0.046 0.000 0.818 144 A HN 0.550 nan 8.150 nan 0.000 0.445 145 E N -0.686 119.567 120.200 0.088 0.000 2.106 145 E HA -0.175 4.175 4.350 0.000 0.000 0.192 145 E C 1.625 178.278 176.600 0.088 0.000 0.984 145 E CA 1.400 57.843 56.400 0.072 0.000 0.806 145 E CB -0.582 29.152 29.700 0.058 0.000 0.750 145 E HN 0.530 nan 8.360 nan 0.000 0.458 146 F N 1.174 121.123 119.950 -0.002 0.000 2.065 146 F HA -0.164 4.363 4.527 0.000 0.000 0.298 146 F C 2.235 178.037 175.800 0.003 0.000 1.112 146 F CA 2.133 60.129 58.000 -0.006 0.000 1.212 146 F CB -0.136 38.858 39.000 -0.011 0.000 0.975 146 F HN -0.039 nan 8.300 nan 0.000 0.476 147 R N -0.120 120.550 120.500 0.282 0.000 2.092 147 R HA -0.052 4.288 4.340 0.000 0.000 0.231 147 R C 2.441 178.773 176.300 0.054 0.000 1.119 147 R CA 0.982 57.189 56.100 0.177 0.000 0.970 147 R CB -0.749 29.655 30.300 0.174 0.000 0.864 147 R HN 0.392 nan 8.270 nan 0.000 0.440 148 A N 1.287 124.132 122.820 0.042 0.000 1.902 148 A HA -0.205 4.115 4.320 0.000 0.000 0.217 148 A C 2.098 179.677 177.584 -0.009 0.000 1.181 148 A CA 1.351 53.399 52.037 0.019 0.000 0.623 148 A CB -0.364 18.650 19.000 0.022 0.000 0.818 148 A HN 0.227 nan 8.150 nan 0.000 0.443 149 E N 0.439 120.606 120.200 -0.055 0.000 2.077 149 E HA -0.263 4.087 4.350 0.000 0.000 0.193 149 E C 2.287 178.837 176.600 -0.083 0.000 0.989 149 E CA 1.769 58.114 56.400 -0.091 0.000 0.800 149 E CB -0.307 29.284 29.700 -0.183 0.000 0.746 149 E HN 0.905 nan 8.360 nan 0.000 0.452 150 Q N -0.591 119.119 119.800 -0.149 0.000 2.172 150 Q HA -0.055 4.285 4.340 0.000 0.000 0.200 150 Q C 1.938 177.963 176.000 0.042 0.000 0.964 150 Q CA 1.670 57.422 55.803 -0.085 0.000 0.855 150 Q CB -0.365 28.273 28.738 -0.167 0.000 0.918 150 Q HN 0.020 nan 8.270 nan 0.000 0.444 151 T N 1.160 115.730 114.554 0.027 0.000 2.701 151 T HA -0.146 4.204 4.350 0.000 0.000 0.263 151 T C 1.738 176.460 174.700 0.037 0.000 1.040 151 T CA 1.459 63.580 62.100 0.035 0.000 1.147 151 T CB -0.229 68.656 68.868 0.028 0.000 0.865 151 T HN 0.377 nan 8.240 nan 0.000 0.426 152 R N -0.041 120.482 120.500 0.040 0.000 2.103 152 R HA -0.130 4.210 4.340 0.000 0.000 0.242 152 R C 2.179 178.522 176.300 0.071 0.000 1.142 152 R CA 1.487 57.612 56.100 0.042 0.000 0.960 152 R CB -0.533 29.791 30.300 0.039 0.000 0.858 152 R HN 0.356 nan 8.270 nan 0.000 0.439 153 F N 0.495 120.413 119.950 -0.052 0.000 2.161 153 F HA -0.175 4.352 4.527 0.000 0.000 0.300 153 F C 1.815 177.594 175.800 -0.036 0.000 1.089 153 F CA 1.390 59.360 58.000 -0.050 0.000 1.282 153 F CB -0.251 38.707 39.000 -0.070 0.000 1.010 153 F HN -0.157 nan 8.300 nan 0.000 0.485 154 V N 0.362 120.203 119.914 -0.122 0.000 2.379 154 V HA -0.260 3.860 4.120 0.000 0.000 0.245 154 V C 2.500 178.499 176.094 -0.158 0.000 1.044 154 V CA 1.650 63.835 62.300 -0.192 0.000 1.036 154 V CB -0.684 31.102 31.823 -0.062 0.000 0.664 154 V HN 0.322 nan 8.190 nan 0.000 0.453 155 L N -0.172 121.000 121.223 -0.085 0.000 2.131 155 L HA -0.173 4.167 4.340 0.000 0.000 0.210 155 L C 2.420 179.242 176.870 -0.080 0.000 1.092 155 L CA 1.624 56.425 54.840 -0.064 0.000 0.759 155 L CB -0.551 41.490 42.059 -0.030 0.000 0.903 155 L HN 0.423 nan 8.230 nan 0.000 0.435 156 E N -0.344 119.797 120.200 -0.098 0.000 2.435 156 E HA -0.005 4.345 4.350 0.000 0.000 0.195 156 E C 0.176 176.695 176.600 -0.135 0.000 1.029 156 E CA 0.175 56.522 56.400 -0.088 0.000 0.865 156 E CB 0.239 29.912 29.700 -0.045 0.000 0.833 156 E HN 0.424 nan 8.360 nan 0.000 0.510 157 N N 1.139 119.703 118.700 -0.226 0.000 2.757 157 N HA 0.096 4.836 4.740 0.000 0.000 0.296 157 N C -2.063 173.328 175.510 -0.198 0.000 1.874 157 N CA -0.666 52.236 53.050 -0.247 0.000 0.885 157 N CB 1.243 39.466 38.487 -0.440 0.000 1.242 157 N HN 0.114 nan 8.380 nan 0.000 0.488 158 P HA -0.011 nan 4.420 nan 0.000 0.225 158 P C 0.009 177.263 177.300 -0.077 0.000 1.156 158 P CA 0.806 63.849 63.100 -0.095 0.000 0.787 158 P CB 0.551 32.211 31.700 -0.067 0.000 0.802 159 D N 1.169 121.525 120.400 -0.073 0.000 2.359 159 D HA 0.126 4.766 4.640 0.000 0.000 0.230 159 D C -1.460 174.808 176.300 -0.054 0.000 1.118 159 D CA -2.412 51.556 54.000 -0.053 0.000 0.844 159 D CB 1.339 42.114 40.800 -0.043 0.000 1.059 159 D HN 0.011 nan 8.370 nan 0.000 0.493 160 P HA 0.001 nan 4.420 nan 0.000 0.233 160 P C 0.875 178.159 177.300 -0.027 0.000 1.167 160 P CA 0.305 63.382 63.100 -0.038 0.000 0.770 160 P CB 0.429 32.111 31.700 -0.029 0.000 0.837 161 R N -0.138 120.348 120.500 -0.024 0.000 2.307 161 R HA 0.062 4.402 4.340 0.000 0.000 0.199 161 R C 1.223 177.513 176.300 -0.017 0.000 1.000 161 R CA 0.143 56.233 56.100 -0.017 0.000 1.023 161 R CB -0.147 30.143 30.300 -0.015 0.000 0.908 161 R HN 0.412 nan 8.270 nan 0.000 0.473 162 E N 0.000 120.186 120.200 -0.024 0.000 2.725 162 E HA 0.000 4.350 4.350 0.000 0.000 0.291 162 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 162 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 162 E HN 0.000 nan 8.360 nan 0.000 0.440