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 120l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN SAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.746 176.300 -0.924 0.000 1.140 1 M CA 0.000 54.773 55.300 -0.879 0.000 0.988 1 M CB 0.000 31.750 32.600 -1.416 0.000 1.302 2 N N 2.243 120.540 118.700 -0.672 0.000 2.902 2 N HA 0.542 5.281 4.740 -0.002 0.000 0.268 2 N C 0.046 175.411 175.510 -0.242 0.000 1.450 2 N CA -0.767 52.091 53.050 -0.320 0.000 0.819 2 N CB 0.409 38.858 38.487 -0.063 0.000 1.540 2 N HN 0.633 nan 8.380 nan 0.000 0.545 3 I N -0.373 120.168 120.570 -0.048 0.000 2.248 3 I HA -0.103 4.066 4.170 -0.002 0.000 0.248 3 I C 1.128 177.121 176.117 -0.208 0.000 1.107 3 I CA 1.504 62.727 61.300 -0.129 0.000 1.373 3 I CB -0.506 37.379 38.000 -0.191 0.000 1.055 3 I HN 0.612 nan 8.210 nan 0.000 0.418 4 F N 0.878 120.757 119.950 -0.118 0.000 2.113 4 F HA -0.164 4.362 4.527 -0.001 0.000 0.297 4 F C 2.525 178.365 175.800 0.066 0.000 1.103 4 F CA 1.883 59.858 58.000 -0.043 0.000 1.248 4 F CB -0.726 38.223 39.000 -0.084 0.000 0.999 4 F HN 0.104 nan 8.300 nan 0.000 0.475 5 E N -0.257 120.006 120.200 0.105 0.000 2.150 5 E HA -0.228 4.122 4.350 -0.002 0.000 0.193 5 E C 2.195 178.736 176.600 -0.099 0.000 0.985 5 E CA 1.056 57.449 56.400 -0.013 0.000 0.814 5 E CB -0.237 29.386 29.700 -0.128 0.000 0.752 5 E HN 0.423 nan 8.360 nan 0.000 0.466 6 M N 0.631 120.098 119.600 -0.222 0.000 2.077 6 M HA -0.161 4.318 4.480 -0.002 0.000 0.261 6 M C 2.088 178.296 176.300 -0.152 0.000 1.070 6 M CA 1.473 56.552 55.300 -0.368 0.000 1.125 6 M CB 0.024 32.369 32.600 -0.424 0.000 1.339 6 M HN 0.125 nan 8.290 nan 0.000 0.409 7 L N -0.188 120.980 121.223 -0.092 0.000 2.141 7 L HA -0.186 4.153 4.340 -0.002 0.000 0.209 7 L C 2.576 179.404 176.870 -0.071 0.000 1.094 7 L CA 1.051 55.836 54.840 -0.092 0.000 0.763 7 L CB -0.550 41.380 42.059 -0.215 0.000 0.908 7 L HN 0.343 nan 8.230 nan 0.000 0.437 8 R N 0.743 121.233 120.500 -0.017 0.000 2.115 8 R HA -0.120 4.219 4.340 -0.002 0.000 0.230 8 R C 2.011 178.286 176.300 -0.042 0.000 1.111 8 R CA 1.516 57.555 56.100 -0.100 0.000 0.976 8 R CB -0.361 29.912 30.300 -0.043 0.000 0.870 8 R HN 0.285 nan 8.270 nan 0.000 0.445 9 I N 0.363 120.945 120.570 0.020 0.000 2.353 9 I HA -0.174 3.995 4.170 -0.002 0.000 0.248 9 I C 1.279 177.451 176.117 0.092 0.000 1.119 9 I CA 1.161 62.505 61.300 0.074 0.000 1.417 9 I CB -0.205 37.899 38.000 0.174 0.000 1.078 9 I HN 0.181 nan 8.210 nan 0.000 0.421 10 D N 0.475 120.947 120.400 0.119 0.000 2.149 10 D HA -0.116 4.523 4.640 -0.002 0.000 0.201 10 D C 2.052 178.403 176.300 0.085 0.000 0.972 10 D CA 1.077 55.154 54.000 0.127 0.000 0.835 10 D CB 0.032 40.939 40.800 0.178 0.000 0.966 10 D HN 0.295 nan 8.370 nan 0.000 0.476 11 E N -0.138 120.088 120.200 0.043 0.000 2.389 11 E HA 0.235 4.584 4.350 -0.002 0.000 0.199 11 E C 1.348 177.960 176.600 0.020 0.000 0.978 11 E CA 0.485 56.926 56.400 0.069 0.000 0.912 11 E CB 0.806 30.549 29.700 0.072 0.000 0.907 11 E HN 0.177 nan 8.360 nan 0.000 0.494 12 G N 1.657 110.434 108.800 -0.038 0.000 2.750 12 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.228 12 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.228 12 G C -0.870 173.969 174.900 -0.102 0.000 1.367 12 G CA -0.089 44.966 45.100 -0.074 0.000 0.871 12 G HN 0.197 nan 8.290 nan 0.000 0.560 13 L N -0.180 120.977 121.223 -0.110 0.000 2.438 13 L HA 0.893 5.232 4.340 -0.002 0.000 0.270 13 L C -0.093 176.715 176.870 -0.104 0.000 0.972 13 L CA -0.637 54.146 54.840 -0.094 0.000 0.831 13 L CB 1.739 43.749 42.059 -0.082 0.000 1.273 13 L HN 0.817 nan 8.230 nan 0.000 0.405 14 R N 5.431 125.888 120.500 -0.072 0.000 2.574 14 R HA 0.485 4.824 4.340 -0.002 0.000 0.288 14 R C -0.215 176.120 176.300 0.058 0.000 1.004 14 R CA -0.712 55.346 56.100 -0.070 0.000 0.895 14 R CB 1.841 31.967 30.300 -0.290 0.000 1.191 14 R HN 0.709 nan 8.270 nan 0.000 0.444 15 L N 1.166 122.415 121.223 0.043 0.000 2.607 15 L HA 0.238 4.577 4.340 -0.002 0.000 0.228 15 L C 0.346 177.264 176.870 0.079 0.000 1.123 15 L CA 0.183 55.058 54.840 0.059 0.000 0.890 15 L CB -0.150 41.927 42.059 0.030 0.000 1.103 15 L HN 0.344 nan 8.230 nan 0.000 0.468 16 K N 0.836 121.302 120.400 0.111 0.000 2.375 16 K HA 0.464 4.783 4.320 -0.002 0.000 0.249 16 K C -0.419 176.301 176.600 0.200 0.000 0.942 16 K CA -0.563 55.792 56.287 0.114 0.000 0.806 16 K CB 1.467 34.015 32.500 0.080 0.000 1.227 16 K HN -0.097 nan 8.250 nan 0.000 0.430 17 I N 5.024 125.679 120.570 0.141 0.000 2.845 17 I HA -0.019 4.151 4.170 -0.002 0.000 0.296 17 I C -0.183 176.088 176.117 0.256 0.000 1.216 17 I CA 0.568 61.953 61.300 0.141 0.000 1.438 17 I CB -0.205 37.801 38.000 0.010 0.000 1.342 17 I HN 0.664 nan 8.210 nan 0.000 0.577 18 Y N 4.221 124.621 120.300 0.168 0.000 2.644 18 Y HA 0.629 5.178 4.550 -0.002 0.000 0.338 18 Y C -1.166 174.852 175.900 0.197 0.000 1.119 18 Y CA -1.667 56.530 58.100 0.162 0.000 1.060 18 Y CB 0.907 39.425 38.460 0.097 0.000 1.294 18 Y HN 0.257 nan 8.280 nan 0.000 0.472 19 K N 2.352 122.849 120.400 0.161 0.000 2.185 19 K HA 0.209 4.528 4.320 -0.002 0.000 0.269 19 K C -0.829 175.811 176.600 0.066 0.000 0.987 19 K CA -0.800 55.476 56.287 -0.018 0.000 0.865 19 K CB 1.106 33.557 32.500 -0.081 0.000 1.090 19 K HN 0.858 nan 8.250 nan 0.000 0.450 20 D N 0.844 121.218 120.400 -0.044 0.000 2.414 20 D HA -0.079 4.560 4.640 -0.002 0.000 0.259 20 D C 1.118 177.444 176.300 0.043 0.000 1.269 20 D CA -0.155 53.893 54.000 0.080 0.000 1.028 20 D CB 0.167 41.012 40.800 0.074 0.000 1.093 20 D HN 0.565 nan 8.370 nan 0.000 0.545 21 T N -3.099 111.495 114.554 0.067 0.000 2.977 21 T HA -0.118 4.231 4.350 -0.002 0.000 0.271 21 T C 1.048 175.714 174.700 -0.056 0.000 1.105 21 T CA 0.842 62.955 62.100 0.021 0.000 1.116 21 T CB -0.210 68.688 68.868 0.050 0.000 0.878 21 T HN 0.413 nan 8.240 nan 0.000 0.509 22 E N 0.837 120.960 120.200 -0.128 0.000 2.479 22 E HA 0.244 4.593 4.350 -0.002 0.000 0.193 22 E C 1.603 177.857 176.600 -0.576 0.000 1.049 22 E CA 0.556 56.766 56.400 -0.316 0.000 0.870 22 E CB 0.220 29.715 29.700 -0.341 0.000 0.944 22 E HN 0.737 nan 8.360 nan 0.000 0.492 23 G N 1.115 109.657 108.800 -0.430 0.000 2.141 23 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.231 23 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.231 23 G C -0.258 174.339 174.900 -0.504 0.000 0.984 23 G CA -0.077 44.768 45.100 -0.425 0.000 0.660 23 G HN 0.146 nan 8.290 nan 0.000 0.525 24 Y N -0.484 119.703 120.300 -0.188 0.000 2.376 24 Y HA 0.655 5.204 4.550 -0.002 0.000 0.325 24 Y C 0.653 176.403 175.900 -0.250 0.000 1.199 24 Y CA -1.825 56.131 58.100 -0.240 0.000 1.206 24 Y CB 0.509 38.892 38.460 -0.129 0.000 1.229 24 Y HN 0.126 nan 8.280 nan 0.000 0.480 25 Y N 1.311 121.659 120.300 0.081 0.000 2.569 25 Y HA 0.246 4.795 4.550 -0.002 0.000 0.332 25 Y C 0.518 176.342 175.900 -0.127 0.000 1.120 25 Y CA -0.094 57.978 58.100 -0.047 0.000 1.416 25 Y CB -0.093 38.361 38.460 -0.009 0.000 1.210 25 Y HN 0.519 nan 8.280 nan 0.000 0.528 26 T N 4.735 119.200 114.554 -0.148 0.000 2.883 26 T HA 0.727 5.076 4.350 -0.002 0.000 0.296 26 T C -1.150 173.384 174.700 -0.277 0.000 1.117 26 T CA -0.723 61.195 62.100 -0.304 0.000 1.006 26 T CB 2.133 70.652 68.868 -0.583 0.000 1.191 26 T HN 0.497 nan 8.240 nan 0.000 0.508 27 I N -0.275 120.314 120.570 0.031 0.000 3.006 27 I HA 0.578 4.747 4.170 -0.002 0.000 0.306 27 I C 0.627 176.931 176.117 0.312 0.000 1.250 27 I CA 0.252 61.689 61.300 0.228 0.000 0.996 27 I CB 1.608 39.703 38.000 0.157 0.000 1.261 27 I HN 0.897 nan 8.210 nan 0.000 0.442 28 G N 4.915 113.882 108.800 0.278 0.000 2.583 28 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.292 28 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.292 28 G C -0.020 174.975 174.900 0.159 0.000 1.203 28 G CA 0.401 45.603 45.100 0.170 0.000 0.987 28 G HN 0.733 nan 8.290 nan 0.000 0.554 29 I N 2.782 123.403 120.570 0.085 0.000 2.234 29 I HA 0.461 4.630 4.170 -0.002 0.000 0.287 29 I C 1.451 177.707 176.117 0.231 0.000 1.131 29 I CA 0.870 62.145 61.300 -0.041 0.000 1.335 29 I CB 0.074 37.709 38.000 -0.608 0.000 1.511 29 I HN 1.728 nan 8.210 nan 0.000 0.588 30 G N 2.760 111.763 108.800 0.338 0.000 2.198 30 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.260 30 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.260 30 G C 0.169 175.260 174.900 0.319 0.000 1.025 30 G CA 0.003 45.351 45.100 0.412 0.000 0.769 30 G HN 0.749 nan 8.290 nan 0.000 0.507 31 H N -0.287 118.893 119.070 0.183 0.000 2.969 31 H HA 0.523 5.078 4.556 -0.002 0.000 0.269 31 H C 0.831 176.167 175.328 0.013 0.000 1.223 31 H CA -0.810 55.286 56.048 0.080 0.000 1.400 31 H CB 0.196 30.021 29.762 0.105 0.000 1.500 31 H HN 0.396 nan 8.280 nan 0.000 0.486 32 L N 5.052 126.078 121.223 -0.329 0.000 2.525 32 L HA -0.021 4.318 4.340 -0.002 0.000 0.278 32 L C -0.053 176.654 176.870 -0.272 0.000 1.218 32 L CA 0.606 55.298 54.840 -0.247 0.000 0.878 32 L CB 0.335 42.253 42.059 -0.235 0.000 1.127 32 L HN 0.841 nan 8.230 nan 0.000 0.492 33 L N 2.812 123.988 121.223 -0.078 0.000 2.269 33 L HA 0.261 4.600 4.340 -0.002 0.000 0.200 33 L C 0.779 177.633 176.870 -0.026 0.000 1.069 33 L CA 0.780 55.617 54.840 -0.004 0.000 0.804 33 L CB 0.026 42.129 42.059 0.074 0.000 0.987 33 L HN 0.805 nan 8.230 nan 0.000 0.468 34 T N -1.859 112.687 114.554 -0.014 0.000 2.886 34 T HA 0.204 4.553 4.350 -0.002 0.000 0.330 34 T C -0.403 174.242 174.700 -0.092 0.000 1.488 34 T CA -0.642 61.435 62.100 -0.038 0.000 1.054 34 T CB 1.518 70.406 68.868 0.032 0.000 1.348 34 T HN 0.003 nan 8.240 nan 0.000 0.489 35 K N 1.164 121.435 120.400 -0.214 0.000 2.426 35 K HA 0.192 4.511 4.320 -0.002 0.000 0.193 35 K C 1.076 177.669 176.600 -0.013 0.000 1.028 35 K CA -0.045 56.026 56.287 -0.360 0.000 1.047 35 K CB 0.263 32.413 32.500 -0.584 0.000 0.821 35 K HN 0.486 nan 8.250 nan 0.000 0.513 36 S N 1.622 117.341 115.700 0.033 0.000 2.579 36 S HA 0.078 4.547 4.470 -0.002 0.000 0.275 36 S C -1.879 172.820 174.600 0.165 0.000 1.345 36 S CA -1.174 57.080 58.200 0.091 0.000 1.031 36 S CB 0.673 63.919 63.200 0.077 0.000 0.892 36 S HN -0.087 nan 8.310 nan 0.000 0.529 37 P HA 0.168 nan 4.420 nan 0.000 0.251 37 P C -0.156 177.305 177.300 0.269 0.000 1.223 37 P CA 0.071 63.258 63.100 0.144 0.000 0.796 37 P CB 0.151 31.898 31.700 0.080 0.000 1.068 38 S N 0.422 116.263 115.700 0.234 0.000 2.489 38 S HA 0.174 4.643 4.470 -0.002 0.000 0.277 38 S C 1.026 175.700 174.600 0.123 0.000 1.230 38 S CA -0.626 57.676 58.200 0.171 0.000 1.053 38 S CB 0.159 63.408 63.200 0.082 0.000 0.955 38 S HN -0.113 nan 8.310 nan 0.000 0.488 39 L N 5.773 126.999 121.223 0.006 0.000 2.201 39 L HA 0.055 4.394 4.340 -0.002 0.000 0.212 39 L C 1.868 178.603 176.870 -0.226 0.000 1.105 39 L CA 1.676 56.307 54.840 -0.348 0.000 0.775 39 L CB -0.585 41.297 42.059 -0.295 0.000 0.913 39 L HN 0.677 nan 8.230 nan 0.000 0.440 40 N N -1.156 117.489 118.700 -0.091 0.000 2.216 40 N HA -0.146 4.593 4.740 -0.002 0.000 0.183 40 N C 2.003 177.483 175.510 -0.050 0.000 1.017 40 N CA 1.301 54.313 53.050 -0.063 0.000 0.861 40 N CB -0.116 38.355 38.487 -0.027 0.000 0.986 40 N HN 0.436 nan 8.380 nan 0.000 0.428 41 S N 0.752 116.436 115.700 -0.026 0.000 2.382 41 S HA -0.028 4.441 4.470 -0.002 0.000 0.228 41 S C 1.989 176.576 174.600 -0.022 0.000 1.027 41 S CA 1.202 59.398 58.200 -0.007 0.000 0.991 41 S CB -0.107 63.108 63.200 0.024 0.000 0.823 41 S HN 0.339 nan 8.310 nan 0.000 0.469 42 A N 1.009 123.788 122.820 -0.068 0.000 1.930 42 A HA 0.011 4.330 4.320 -0.002 0.000 0.217 42 A C 2.169 179.699 177.584 -0.090 0.000 1.175 42 A CA 1.486 53.468 52.037 -0.091 0.000 0.627 42 A CB -0.491 18.351 19.000 -0.264 0.000 0.815 42 A HN 0.619 nan 8.150 nan 0.000 0.443 43 K N -0.409 119.924 120.400 -0.112 0.000 2.155 43 K HA -0.069 4.250 4.320 -0.002 0.000 0.203 43 K C 2.402 178.981 176.600 -0.036 0.000 1.052 43 K CA 1.171 57.414 56.287 -0.073 0.000 0.948 43 K CB -0.129 32.327 32.500 -0.073 0.000 0.728 43 K HN 0.470 nan 8.250 nan 0.000 0.448 44 S N 1.022 116.704 115.700 -0.031 0.000 2.368 44 S HA -0.148 4.321 4.470 -0.002 0.000 0.224 44 S C 1.773 176.371 174.600 -0.003 0.000 1.029 44 S CA 1.152 59.344 58.200 -0.014 0.000 0.988 44 S CB -0.068 63.126 63.200 -0.011 0.000 0.838 44 S HN 0.190 nan 8.310 nan 0.000 0.462 45 E N 0.844 121.045 120.200 0.003 0.000 2.072 45 E HA -0.094 4.255 4.350 -0.002 0.000 0.191 45 E C 2.108 178.727 176.600 0.032 0.000 0.985 45 E CA 0.880 57.293 56.400 0.021 0.000 0.801 45 E CB -0.611 29.108 29.700 0.031 0.000 0.750 45 E HN 0.497 nan 8.360 nan 0.000 0.452 46 L N 2.062 123.299 121.223 0.023 0.000 2.012 46 L HA -0.194 4.146 4.340 -0.002 0.000 0.210 46 L C 1.537 178.412 176.870 0.009 0.000 1.073 46 L CA 1.985 56.839 54.840 0.024 0.000 0.748 46 L CB -0.479 41.588 42.059 0.013 0.000 0.891 46 L HN -0.089 nan 8.230 nan 0.000 0.431 47 D N -0.531 119.870 120.400 0.002 0.000 2.178 47 D HA -0.208 4.431 4.640 -0.002 0.000 0.201 47 D C 2.134 178.435 176.300 0.002 0.000 0.980 47 D CA 1.250 55.250 54.000 -0.001 0.000 0.842 47 D CB -0.073 40.725 40.800 -0.004 0.000 0.948 47 D HN 0.409 nan 8.370 nan 0.000 0.472 48 K N 0.673 121.077 120.400 0.006 0.000 2.057 48 K HA -0.076 4.243 4.320 -0.002 0.000 0.207 48 K C 1.992 178.598 176.600 0.010 0.000 1.049 48 K CA 1.279 57.571 56.287 0.009 0.000 0.931 48 K CB -0.037 32.471 32.500 0.014 0.000 0.714 48 K HN 0.023 nan 8.250 nan 0.000 0.440 49 A N 0.887 123.716 122.820 0.015 0.000 1.933 49 A HA -0.109 4.210 4.320 -0.002 0.000 0.218 49 A C 1.933 179.505 177.584 -0.019 0.000 1.175 49 A CA 1.264 53.303 52.037 0.003 0.000 0.628 49 A CB -0.325 18.672 19.000 -0.004 0.000 0.814 49 A HN 0.304 nan 8.150 nan 0.000 0.444 50 I N -1.819 118.742 120.570 -0.016 0.000 3.035 50 I HA 0.130 4.299 4.170 -0.002 0.000 0.271 50 I C 1.827 177.940 176.117 -0.007 0.000 1.190 50 I CA 1.342 62.633 61.300 -0.016 0.000 1.472 50 I CB -1.268 36.724 38.000 -0.014 0.000 1.116 50 I HN 0.523 nan 8.210 nan 0.000 0.443 51 G N 2.663 111.461 108.800 -0.003 0.000 2.132 51 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.234 51 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.234 51 G C 0.364 175.263 174.900 -0.001 0.000 0.989 51 G CA 0.419 45.518 45.100 -0.001 0.000 0.676 51 G HN 0.584 nan 8.290 nan 0.000 0.522 52 R N -1.868 118.631 120.500 -0.002 0.000 2.734 52 R HA 0.565 4.904 4.340 -0.002 0.000 0.271 52 R C -0.901 175.398 176.300 -0.002 0.000 1.021 52 R CA -1.007 55.092 56.100 -0.002 0.000 0.893 52 R CB 0.411 30.710 30.300 -0.001 0.000 1.244 52 R HN 0.002 nan 8.270 nan 0.000 0.464 53 N N 0.648 119.347 118.700 -0.002 0.000 2.402 53 N HA 0.027 4.766 4.740 -0.002 0.000 0.259 53 N C 0.433 175.941 175.510 -0.003 0.000 1.167 53 N CA 0.311 53.359 53.050 -0.003 0.000 0.949 53 N CB 1.198 39.683 38.487 -0.003 0.000 1.212 53 N HN 0.705 nan 8.380 nan 0.000 0.493 54 T N -0.359 114.192 114.554 -0.004 0.000 3.037 54 T HA 0.073 4.422 4.350 -0.002 0.000 0.251 54 T C 0.845 175.543 174.700 -0.003 0.000 1.079 54 T CA -0.243 61.856 62.100 -0.002 0.000 1.067 54 T CB -0.056 68.812 68.868 -0.000 0.000 0.948 54 T HN 0.461 nan 8.240 nan 0.000 0.496 55 N N 1.274 119.969 118.700 -0.008 0.000 2.721 55 N HA -0.181 4.558 4.740 -0.002 0.000 0.249 55 N C 1.026 176.529 175.510 -0.011 0.000 1.072 55 N CA 1.368 54.412 53.050 -0.011 0.000 0.710 55 N CB -1.589 36.894 38.487 -0.007 0.000 0.993 55 N HN 1.093 nan 8.380 nan 0.000 0.547 56 G N -3.120 105.673 108.800 -0.013 0.000 2.184 56 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.264 56 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.264 56 G C -0.051 174.858 174.900 0.014 0.000 0.975 56 G CA 0.463 45.558 45.100 -0.009 0.000 0.642 56 G HN 0.782 nan 8.290 nan 0.000 0.536 57 V N 1.922 121.844 119.914 0.014 0.000 2.588 57 V HA 0.767 4.886 4.120 -0.002 0.000 0.304 57 V C 0.470 176.576 176.094 0.020 0.000 1.042 57 V CA -0.400 61.913 62.300 0.022 0.000 0.877 57 V CB 1.812 33.645 31.823 0.018 0.000 0.996 57 V HN 0.701 nan 8.190 nan 0.000 0.425 58 I N 1.341 121.927 120.570 0.027 0.000 3.002 58 I HA 0.886 5.055 4.170 -0.002 0.000 0.310 58 I C 0.258 176.388 176.117 0.020 0.000 1.087 58 I CA -0.551 60.762 61.300 0.021 0.000 1.017 58 I CB 2.543 40.558 38.000 0.024 0.000 1.226 58 I HN 0.651 nan 8.210 nan 0.000 0.443 59 T N -0.387 114.177 114.554 0.016 0.000 2.881 59 T HA 0.319 4.668 4.350 -0.002 0.000 0.278 59 T C 0.788 175.498 174.700 0.016 0.000 0.982 59 T CA -0.406 61.701 62.100 0.013 0.000 0.989 59 T CB 1.725 70.598 68.868 0.009 0.000 1.058 59 T HN 0.892 nan 8.240 nan 0.000 0.529 60 K N 0.105 120.513 120.400 0.013 0.000 2.063 60 K HA -0.158 4.161 4.320 -0.002 0.000 0.208 60 K C 1.591 178.205 176.600 0.023 0.000 1.048 60 K CA 1.898 58.193 56.287 0.014 0.000 0.928 60 K CB -0.393 32.111 32.500 0.007 0.000 0.713 60 K HN 0.616 nan 8.250 nan 0.000 0.442 61 D N 0.422 120.833 120.400 0.019 0.000 2.144 61 D HA -0.129 4.510 4.640 -0.002 0.000 0.199 61 D C 1.613 177.931 176.300 0.030 0.000 0.984 61 D CA 1.155 55.169 54.000 0.022 0.000 0.834 61 D CB 0.026 40.834 40.800 0.012 0.000 0.955 61 D HN 0.358 nan 8.370 nan 0.000 0.465 62 E N 0.275 120.489 120.200 0.023 0.000 2.072 62 E HA -0.093 4.256 4.350 -0.002 0.000 0.191 62 E C 2.085 178.703 176.600 0.031 0.000 0.985 62 E CA 0.916 57.327 56.400 0.019 0.000 0.801 62 E CB -0.034 29.672 29.700 0.009 0.000 0.750 62 E HN 0.195 nan 8.360 nan 0.000 0.452 63 A N 1.349 124.194 122.820 0.042 0.000 1.902 63 A HA -0.257 4.062 4.320 -0.002 0.000 0.217 63 A C 1.925 179.584 177.584 0.124 0.000 1.181 63 A CA 1.629 53.705 52.037 0.064 0.000 0.623 63 A CB -0.419 18.610 19.000 0.048 0.000 0.818 63 A HN 0.153 nan 8.150 nan 0.000 0.443 64 E N -0.724 119.552 120.200 0.127 0.000 2.150 64 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 64 E C 2.056 178.778 176.600 0.204 0.000 0.985 64 E CA 1.275 57.800 56.400 0.209 0.000 0.814 64 E CB -0.060 29.720 29.700 0.133 0.000 0.752 64 E HN 0.682 nan 8.360 nan 0.000 0.466 65 K N 0.946 121.416 120.400 0.117 0.000 2.025 65 K HA -0.121 4.198 4.320 -0.002 0.000 0.207 65 K C 1.998 178.659 176.600 0.103 0.000 1.049 65 K CA 0.938 57.276 56.287 0.085 0.000 0.933 65 K CB -0.034 32.491 32.500 0.041 0.000 0.714 65 K HN 0.059 nan 8.250 nan 0.000 0.438 66 L N 0.314 121.585 121.223 0.081 0.000 2.131 66 L HA -0.156 4.183 4.340 -0.002 0.000 0.210 66 L C 2.417 179.434 176.870 0.245 0.000 1.092 66 L CA 0.805 55.670 54.840 0.042 0.000 0.759 66 L CB -0.483 41.487 42.059 -0.148 0.000 0.903 66 L HN 0.232 nan 8.230 nan 0.000 0.435 67 F N 1.491 121.533 119.950 0.153 0.000 2.102 67 F HA -0.191 4.335 4.527 -0.001 0.000 0.298 67 F C 2.430 178.418 175.800 0.313 0.000 1.105 67 F CA 1.457 59.616 58.000 0.266 0.000 1.239 67 F CB -0.536 38.610 39.000 0.243 0.000 0.991 67 F HN 0.098 nan 8.300 nan 0.000 0.474 68 N N 0.533 119.372 118.700 0.232 0.000 2.149 68 N HA -0.192 4.547 4.740 -0.002 0.000 0.188 68 N C 1.847 177.438 175.510 0.135 0.000 1.019 68 N CA 1.479 54.634 53.050 0.175 0.000 0.857 68 N CB -0.497 38.048 38.487 0.098 0.000 0.997 68 N HN 0.530 nan 8.380 nan 0.000 0.426 69 Q N 0.230 120.109 119.800 0.132 0.000 2.084 69 Q HA -0.101 4.238 4.340 -0.002 0.000 0.202 69 Q C 1.020 177.088 176.000 0.113 0.000 0.978 69 Q CA 1.066 56.931 55.803 0.102 0.000 0.844 69 Q CB 0.018 28.809 28.738 0.088 0.000 0.898 69 Q HN 0.332 nan 8.270 nan 0.000 0.426 70 D N -0.172 120.339 120.400 0.185 0.000 2.144 70 D HA -0.099 4.540 4.640 -0.002 0.000 0.200 70 D C 1.927 178.333 176.300 0.177 0.000 0.978 70 D CA 0.769 54.884 54.000 0.193 0.000 0.833 70 D CB -0.002 40.986 40.800 0.312 0.000 0.961 70 D HN 0.042 nan 8.370 nan 0.000 0.470 71 V N 0.915 120.891 119.914 0.103 0.000 2.379 71 V HA -0.209 3.910 4.120 -0.002 0.000 0.245 71 V C 2.101 178.167 176.094 -0.047 0.000 1.044 71 V CA 1.663 63.920 62.300 -0.072 0.000 1.036 71 V CB -0.410 31.061 31.823 -0.587 0.000 0.664 71 V HN 0.081 nan 8.190 nan 0.000 0.453 72 D N 0.545 120.945 120.400 -0.000 0.000 2.106 72 D HA -0.202 4.437 4.640 -0.002 0.000 0.191 72 D C 2.140 178.439 176.300 -0.002 0.000 0.997 72 D CA 1.808 55.816 54.000 0.012 0.000 0.834 72 D CB -0.201 40.623 40.800 0.040 0.000 0.956 72 D HN 0.353 nan 8.370 nan 0.000 0.448 73 A N 0.389 123.216 122.820 0.011 0.000 1.908 73 A HA -0.044 4.275 4.320 -0.002 0.000 0.218 73 A C 2.372 179.942 177.584 -0.024 0.000 1.181 73 A CA 2.494 54.527 52.037 -0.007 0.000 0.627 73 A CB -1.167 17.831 19.000 -0.004 0.000 0.818 73 A HN 0.360 nan 8.150 nan 0.000 0.445 74 A N -0.546 122.269 122.820 -0.008 0.000 1.858 74 A HA -0.029 4.290 4.320 -0.002 0.000 0.216 74 A C 2.243 179.791 177.584 -0.060 0.000 1.190 74 A CA 1.868 53.898 52.037 -0.011 0.000 0.617 74 A CB -1.125 17.916 19.000 0.068 0.000 0.827 74 A HN 0.433 nan 8.150 nan 0.000 0.443 75 V N 0.428 120.297 119.914 -0.075 0.000 2.252 75 V HA -0.334 3.785 4.120 -0.002 0.000 0.249 75 V C 2.695 178.684 176.094 -0.176 0.000 1.056 75 V CA 2.445 64.655 62.300 -0.150 0.000 1.022 75 V CB -0.881 30.878 31.823 -0.106 0.000 0.641 75 V HN 0.537 nan 8.190 nan 0.000 0.445 76 R N 0.011 120.449 120.500 -0.103 0.000 2.115 76 R HA -0.087 4.252 4.340 -0.002 0.000 0.230 76 R C 2.469 178.717 176.300 -0.086 0.000 1.111 76 R CA 1.348 57.396 56.100 -0.087 0.000 0.976 76 R CB -0.840 29.430 30.300 -0.050 0.000 0.870 76 R HN 0.610 nan 8.270 nan 0.000 0.445 77 G N 1.601 110.354 108.800 -0.078 0.000 2.418 77 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.217 77 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.217 77 G C 1.497 176.346 174.900 -0.086 0.000 1.158 77 G CA 0.492 45.551 45.100 -0.068 0.000 0.771 77 G HN 0.150 nan 8.290 nan 0.000 0.545 78 I N 0.544 121.037 120.570 -0.129 0.000 2.163 78 I HA -0.169 4.000 4.170 -0.002 0.000 0.243 78 I C 2.581 178.598 176.117 -0.166 0.000 1.085 78 I CA 0.913 62.115 61.300 -0.163 0.000 1.347 78 I CB -0.206 37.611 38.000 -0.305 0.000 1.044 78 I HN 0.124 nan 8.210 nan 0.000 0.408 79 L N -0.193 120.909 121.223 -0.202 0.000 2.362 79 L HA -0.123 4.216 4.340 -0.002 0.000 0.219 79 L C 2.409 179.236 176.870 -0.071 0.000 1.134 79 L CA 0.999 55.755 54.840 -0.140 0.000 0.807 79 L CB -0.531 41.446 42.059 -0.136 0.000 0.927 79 L HN 0.154 nan 8.230 nan 0.000 0.447 80 R N -0.574 119.888 120.500 -0.064 0.000 2.265 80 R HA 0.074 4.413 4.340 -0.002 0.000 0.194 80 R C 0.736 177.018 176.300 -0.030 0.000 0.931 80 R CA -0.147 55.929 56.100 -0.039 0.000 1.032 80 R CB 0.149 30.426 30.300 -0.037 0.000 0.980 80 R HN 0.243 nan 8.270 nan 0.000 0.497 81 N N 0.551 119.231 118.700 -0.034 0.000 2.444 81 N HA 0.058 4.797 4.740 -0.002 0.000 0.271 81 N C 0.295 175.800 175.510 -0.008 0.000 1.069 81 N CA 0.128 53.166 53.050 -0.020 0.000 0.965 81 N CB 1.762 40.236 38.487 -0.021 0.000 1.092 81 N HN 0.041 nan 8.380 nan 0.000 0.476 82 A N 4.002 126.820 122.820 -0.003 0.000 2.119 82 A HA -0.057 4.262 4.320 -0.002 0.000 0.217 82 A C 1.805 179.395 177.584 0.010 0.000 1.153 82 A CA 1.175 53.214 52.037 0.003 0.000 0.692 82 A CB 0.066 19.067 19.000 0.002 0.000 0.799 82 A HN 0.703 nan 8.150 nan 0.000 0.458 83 K N -0.682 119.724 120.400 0.011 0.000 2.242 83 K HA 0.302 4.621 4.320 -0.002 0.000 0.200 83 K C 1.542 178.159 176.600 0.027 0.000 1.050 83 K CA 0.494 56.791 56.287 0.018 0.000 0.981 83 K CB -0.029 32.481 32.500 0.018 0.000 0.795 83 K HN 0.444 nan 8.250 nan 0.000 0.477 84 L N 0.172 121.409 121.223 0.025 0.000 2.202 84 L HA 0.077 4.416 4.340 -0.002 0.000 0.205 84 L C 2.293 179.205 176.870 0.070 0.000 1.083 84 L CA 0.604 55.469 54.840 0.042 0.000 0.790 84 L CB -0.271 41.798 42.059 0.018 0.000 0.942 84 L HN 0.083 nan 8.230 nan 0.000 0.452 85 K N 0.976 121.401 120.400 0.041 0.000 2.020 85 K HA -0.182 4.137 4.320 -0.002 0.000 0.212 85 K C -0.549 176.118 176.600 0.112 0.000 1.050 85 K CA 1.875 58.199 56.287 0.061 0.000 0.929 85 K CB -0.800 31.713 32.500 0.021 0.000 0.714 85 K HN 0.154 nan 8.250 nan 0.000 0.443 86 P HA -0.123 nan 4.420 nan 0.000 0.217 86 P C 1.483 178.836 177.300 0.088 0.000 1.150 86 P CA 1.055 64.199 63.100 0.072 0.000 0.832 86 P CB -0.044 31.682 31.700 0.043 0.000 0.787 87 V N -0.996 118.976 119.914 0.098 0.000 2.295 87 V HA -0.265 3.854 4.120 -0.002 0.000 0.246 87 V C 2.508 178.692 176.094 0.149 0.000 1.049 87 V CA 1.733 64.095 62.300 0.105 0.000 1.024 87 V CB -1.631 30.248 31.823 0.093 0.000 0.648 87 V HN -0.024 nan 8.190 nan 0.000 0.447 88 Y N 1.547 121.879 120.300 0.053 0.000 2.081 88 Y HA -0.316 4.232 4.550 -0.003 0.000 0.280 88 Y C 2.474 178.405 175.900 0.052 0.000 1.163 88 Y CA 2.274 60.408 58.100 0.056 0.000 1.135 88 Y CB -0.380 38.103 38.460 0.039 0.000 0.970 88 Y HN 0.297 nan 8.280 nan 0.000 0.498 89 D N -0.766 119.758 120.400 0.206 0.000 2.149 89 D HA -0.197 4.442 4.640 -0.002 0.000 0.198 89 D C 2.428 178.751 176.300 0.038 0.000 0.990 89 D CA 1.741 55.809 54.000 0.113 0.000 0.839 89 D CB -0.565 40.303 40.800 0.113 0.000 0.948 89 D HN 0.487 nan 8.370 nan 0.000 0.460 90 S N -0.523 115.205 115.700 0.047 0.000 2.453 90 S HA -0.035 4.434 4.470 -0.002 0.000 0.231 90 S C 1.046 175.677 174.600 0.052 0.000 1.005 90 S CA 0.032 58.259 58.200 0.044 0.000 0.949 90 S CB -0.231 62.999 63.200 0.051 0.000 0.774 90 S HN 0.108 nan 8.310 nan 0.000 0.510 91 L N 2.858 124.087 121.223 0.010 0.000 2.421 91 L HA 0.380 4.719 4.340 -0.002 0.000 0.263 91 L C 0.641 177.470 176.870 -0.069 0.000 1.122 91 L CA -0.948 53.900 54.840 0.013 0.000 0.804 91 L CB 0.470 42.517 42.059 -0.021 0.000 1.150 91 L HN 0.368 nan 8.230 nan 0.000 0.457 92 D N 0.963 121.327 120.400 -0.060 0.000 2.398 92 D HA 0.086 4.725 4.640 -0.002 0.000 0.247 92 D C 0.754 176.957 176.300 -0.160 0.000 1.227 92 D CA -0.118 53.823 54.000 -0.099 0.000 0.980 92 D CB 1.372 42.111 40.800 -0.100 0.000 1.106 92 D HN 0.571 nan 8.370 nan 0.000 0.493 93 A N 0.622 123.363 122.820 -0.131 0.000 1.933 93 A HA -0.096 4.223 4.320 -0.002 0.000 0.218 93 A C 2.394 179.872 177.584 -0.176 0.000 1.175 93 A CA 1.405 53.369 52.037 -0.121 0.000 0.628 93 A CB -0.879 18.100 19.000 -0.035 0.000 0.814 93 A HN 0.442 nan 8.150 nan 0.000 0.444 94 V N 0.033 119.779 119.914 -0.280 0.000 2.261 94 V HA -0.284 3.835 4.120 -0.002 0.000 0.246 94 V C 2.609 178.370 176.094 -0.554 0.000 1.047 94 V CA 2.294 64.255 62.300 -0.566 0.000 1.015 94 V CB -0.854 30.511 31.823 -0.763 0.000 0.642 94 V HN 0.530 nan 8.190 nan 0.000 0.446 95 R N -0.419 119.821 120.500 -0.433 0.000 2.127 95 R HA -0.143 4.196 4.340 -0.002 0.000 0.238 95 R C 2.541 178.683 176.300 -0.263 0.000 1.134 95 R CA 1.394 57.274 56.100 -0.367 0.000 0.975 95 R CB -0.363 29.808 30.300 -0.215 0.000 0.865 95 R HN 0.478 nan 8.270 nan 0.000 0.447 96 R N 0.267 120.622 120.500 -0.243 0.000 2.083 96 R HA -0.137 4.202 4.340 -0.002 0.000 0.237 96 R C 2.362 178.614 176.300 -0.081 0.000 1.137 96 R CA 1.553 57.505 56.100 -0.246 0.000 0.951 96 R CB -0.414 29.607 30.300 -0.465 0.000 0.851 96 R HN 0.222 nan 8.270 nan 0.000 0.434 97 A N 1.041 123.786 122.820 -0.126 0.000 1.908 97 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 97 A C 2.342 179.838 177.584 -0.147 0.000 1.181 97 A CA 1.836 53.833 52.037 -0.066 0.000 0.627 97 A CB -0.657 18.369 19.000 0.044 0.000 0.818 97 A HN 0.441 nan 8.150 nan 0.000 0.445 98 A N -0.855 121.749 122.820 -0.359 0.000 1.930 98 A HA 0.010 4.329 4.320 -0.002 0.000 0.217 98 A C 2.107 179.515 177.584 -0.293 0.000 1.175 98 A CA 1.650 53.367 52.037 -0.533 0.000 0.627 98 A CB -0.504 17.674 19.000 -1.369 0.000 0.815 98 A HN 0.610 nan 8.150 nan 0.000 0.443 99 L N -0.133 121.052 121.223 -0.064 0.000 2.093 99 L HA -0.020 4.319 4.340 -0.002 0.000 0.208 99 L C 2.162 179.102 176.870 0.116 0.000 1.085 99 L CA 1.505 56.473 54.840 0.214 0.000 0.755 99 L CB -0.358 41.902 42.059 0.334 0.000 0.904 99 L HN 0.423 nan 8.230 nan 0.000 0.435 100 I N -0.324 120.306 120.570 0.100 0.000 2.286 100 I HA -0.280 3.889 4.170 -0.002 0.000 0.248 100 I C 2.325 178.486 176.117 0.074 0.000 1.115 100 I CA 1.174 62.522 61.300 0.080 0.000 1.392 100 I CB -0.555 37.477 38.000 0.054 0.000 1.065 100 I HN 0.437 nan 8.210 nan 0.000 0.418 101 N N 1.498 120.220 118.700 0.037 0.000 2.084 101 N HA -0.180 4.559 4.740 -0.002 0.000 0.190 101 N C 1.970 177.553 175.510 0.122 0.000 1.030 101 N CA 1.706 54.796 53.050 0.067 0.000 0.849 101 N CB -0.102 38.411 38.487 0.043 0.000 1.012 101 N HN 0.259 nan 8.380 nan 0.000 0.423 102 M N 0.092 119.717 119.600 0.042 0.000 2.080 102 M HA -0.156 4.323 4.480 -0.002 0.000 0.260 102 M C 2.213 178.477 176.300 -0.060 0.000 1.068 102 M CA 1.266 56.506 55.300 -0.098 0.000 1.109 102 M CB -0.217 32.213 32.600 -0.283 0.000 1.342 102 M HN -0.038 nan 8.290 nan 0.000 0.405 103 V N -0.256 119.659 119.914 0.003 0.000 2.343 103 V HA -0.267 3.852 4.120 -0.002 0.000 0.247 103 V C 2.091 178.221 176.094 0.060 0.000 1.051 103 V CA 1.814 64.120 62.300 0.011 0.000 1.036 103 V CB -0.808 31.021 31.823 0.011 0.000 0.654 103 V HN 0.378 nan 8.190 nan 0.000 0.451 104 F N 0.755 120.699 119.950 -0.011 0.000 2.126 104 F HA -0.256 4.270 4.527 -0.002 0.000 0.299 104 F C 2.580 178.404 175.800 0.041 0.000 1.096 104 F CA 2.435 60.448 58.000 0.022 0.000 1.255 104 F CB -0.174 38.856 39.000 0.049 0.000 0.997 104 F HN 0.152 nan 8.300 nan 0.000 0.479 105 Q N 0.095 120.072 119.800 0.296 0.000 2.049 105 Q HA -0.164 4.175 4.340 -0.002 0.000 0.198 105 Q C 1.964 178.017 176.000 0.088 0.000 0.971 105 Q CA 1.918 57.860 55.803 0.232 0.000 0.833 105 Q CB -0.112 28.795 28.738 0.282 0.000 0.896 105 Q HN 0.622 nan 8.270 nan 0.000 0.434 106 M N -2.224 117.392 119.600 0.026 0.000 2.313 106 M HA 0.406 4.885 4.480 -0.002 0.000 0.273 106 M C 0.367 176.655 176.300 -0.020 0.000 1.049 106 M CA 0.497 55.798 55.300 0.002 0.000 1.004 106 M CB 1.305 33.897 32.600 -0.014 0.000 1.461 106 M HN 0.121 nan 8.290 nan 0.000 0.514 107 G N 2.642 111.416 108.800 -0.043 0.000 2.716 107 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.686 107 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.686 107 G C 0.050 174.929 174.900 -0.035 0.000 1.337 107 G CA 0.132 45.202 45.100 -0.050 0.000 0.829 107 G HN 0.733 nan 8.290 nan 0.000 0.599 108 E N -0.175 120.004 120.200 -0.036 0.000 2.085 108 E HA -0.172 4.177 4.350 -0.002 0.000 0.194 108 E C 2.232 178.828 176.600 -0.008 0.000 0.994 108 E CA 2.171 58.555 56.400 -0.026 0.000 0.801 108 E CB -0.384 29.298 29.700 -0.031 0.000 0.743 108 E HN 0.599 nan 8.360 nan 0.000 0.453 109 T N 0.479 115.030 114.554 -0.005 0.000 2.652 109 T HA -0.124 4.225 4.350 -0.002 0.000 0.267 109 T C 1.799 176.520 174.700 0.035 0.000 1.039 109 T CA 1.514 63.619 62.100 0.009 0.000 1.153 109 T CB -0.855 68.014 68.868 0.001 0.000 0.863 109 T HN 0.491 nan 8.240 nan 0.000 0.428 110 G N 1.232 110.056 108.800 0.040 0.000 2.491 110 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.218 110 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.218 110 G C 1.726 176.724 174.900 0.164 0.000 1.180 110 G CA 1.154 46.309 45.100 0.091 0.000 0.774 110 G HN 0.440 nan 8.290 nan 0.000 0.562 111 V N 1.734 121.681 119.914 0.054 0.000 2.343 111 V HA -0.146 3.973 4.120 -0.002 0.000 0.247 111 V C 3.350 179.510 176.094 0.110 0.000 1.051 111 V CA 1.991 64.285 62.300 -0.010 0.000 1.036 111 V CB -1.020 30.724 31.823 -0.133 0.000 0.654 111 V HN 0.496 nan 8.190 nan 0.000 0.451 112 A N 0.617 123.479 122.820 0.070 0.000 2.084 112 A HA -0.132 4.187 4.320 -0.002 0.000 0.221 112 A C 2.282 179.923 177.584 0.095 0.000 1.161 112 A CA 1.805 53.880 52.037 0.065 0.000 0.653 112 A CB -1.001 18.019 19.000 0.032 0.000 0.802 112 A HN 0.581 nan 8.150 nan 0.000 0.457 113 G N -1.961 106.919 108.800 0.135 0.000 2.598 113 G HA2 0.091 4.051 3.960 -0.002 0.000 0.215 113 G HA3 0.091 4.051 3.960 -0.002 0.000 0.215 113 G C 0.354 175.298 174.900 0.073 0.000 1.131 113 G CA -0.001 45.149 45.100 0.083 0.000 0.785 113 G HN 0.376 nan 8.290 nan 0.000 0.539 114 F N 2.284 122.214 119.950 -0.033 0.000 2.669 114 F HA 0.239 4.765 4.527 -0.003 0.000 0.353 114 F C 1.954 177.734 175.800 -0.033 0.000 1.192 114 F CA -0.428 57.553 58.000 -0.032 0.000 1.317 114 F CB -0.439 38.528 39.000 -0.054 0.000 1.652 114 F HN -0.085 nan 8.300 nan 0.000 0.608 115 T N -0.479 114.120 114.554 0.075 0.000 2.624 115 T HA -0.259 4.090 4.350 -0.002 0.000 0.268 115 T C 2.057 176.775 174.700 0.030 0.000 1.041 115 T CA 1.821 63.945 62.100 0.040 0.000 1.159 115 T CB -0.077 68.796 68.868 0.008 0.000 0.863 115 T HN 0.357 nan 8.240 nan 0.000 0.434 116 N N 0.793 119.506 118.700 0.021 0.000 2.188 116 N HA -0.011 4.728 4.740 -0.002 0.000 0.184 116 N C 2.228 177.748 175.510 0.017 0.000 1.018 116 N CA 0.934 53.990 53.050 0.010 0.000 0.858 116 N CB -0.497 37.989 38.487 -0.001 0.000 0.989 116 N HN 0.259 nan 8.380 nan 0.000 0.426 117 S N 1.164 116.899 115.700 0.059 0.000 2.368 117 S HA 0.062 4.531 4.470 -0.002 0.000 0.224 117 S C 2.140 176.722 174.600 -0.030 0.000 1.029 117 S CA 0.533 58.755 58.200 0.037 0.000 0.988 117 S CB -0.172 63.104 63.200 0.125 0.000 0.838 117 S HN 0.226 nan 8.310 nan 0.000 0.462 118 L N 1.009 122.229 121.223 -0.004 0.000 2.042 118 L HA -0.117 4.222 4.340 -0.002 0.000 0.210 118 L C 2.696 179.548 176.870 -0.031 0.000 1.076 118 L CA 1.351 56.175 54.840 -0.027 0.000 0.749 118 L CB -0.443 41.621 42.059 0.008 0.000 0.893 118 L HN 0.257 nan 8.230 nan 0.000 0.432 119 R N 0.224 120.710 120.500 -0.024 0.000 2.092 119 R HA -0.149 4.191 4.340 -0.002 0.000 0.231 119 R C 2.307 178.567 176.300 -0.066 0.000 1.119 119 R CA 1.392 57.470 56.100 -0.036 0.000 0.970 119 R CB -0.113 30.170 30.300 -0.029 0.000 0.864 119 R HN 0.271 nan 8.270 nan 0.000 0.440 120 M N 0.343 119.900 119.600 -0.070 0.000 2.132 120 M HA -0.132 4.347 4.480 -0.002 0.000 0.263 120 M C 2.154 178.358 176.300 -0.160 0.000 1.065 120 M CA 1.455 56.691 55.300 -0.108 0.000 1.122 120 M CB -0.125 32.427 32.600 -0.079 0.000 1.365 120 M HN 0.161 nan 8.290 nan 0.000 0.411 121 L N -0.391 120.766 121.223 -0.110 0.000 2.046 121 L HA -0.251 4.088 4.340 -0.002 0.000 0.208 121 L C 2.648 179.461 176.870 -0.095 0.000 1.077 121 L CA 1.427 56.236 54.840 -0.051 0.000 0.747 121 L CB -0.719 41.319 42.059 -0.037 0.000 0.896 121 L HN 0.405 nan 8.230 nan 0.000 0.432 122 Q N -0.165 119.591 119.800 -0.073 0.000 2.135 122 Q HA -0.259 4.080 4.340 -0.002 0.000 0.204 122 Q C 2.101 178.025 176.000 -0.127 0.000 0.981 122 Q CA 1.575 57.343 55.803 -0.058 0.000 0.856 122 Q CB 0.064 28.782 28.738 -0.032 0.000 0.902 122 Q HN 0.577 nan 8.270 nan 0.000 0.425 123 Q N -0.305 119.381 119.800 -0.190 0.000 2.451 123 Q HA -0.008 4.331 4.340 -0.002 0.000 0.206 123 Q C -0.282 175.489 176.000 -0.381 0.000 0.947 123 Q CA 0.286 55.955 55.803 -0.223 0.000 0.937 123 Q CB 0.418 29.050 28.738 -0.177 0.000 1.025 123 Q HN 0.177 nan 8.270 nan 0.000 0.511 124 K N 0.287 120.284 120.400 -0.671 0.000 3.167 124 K HA -0.181 4.138 4.320 -0.002 0.000 0.272 124 K C -0.760 175.039 176.600 -1.335 0.000 1.137 124 K CA 0.452 55.891 56.287 -1.413 0.000 0.800 124 K CB -1.317 30.669 32.500 -0.856 0.000 1.253 124 K HN 0.235 nan 8.250 nan 0.000 0.497 125 R N 0.332 120.351 120.500 -0.801 0.000 3.171 125 R HA 0.112 4.451 4.340 -0.002 0.000 0.241 125 R C 0.730 176.879 176.300 -0.251 0.000 1.421 125 R CA -0.363 55.472 56.100 -0.441 0.000 1.444 125 R CB -0.182 29.977 30.300 -0.235 0.000 1.247 125 R HN 0.277 nan 8.270 nan 0.000 0.636 126 W N 0.701 121.998 121.300 -0.005 0.000 2.335 126 W HA -0.180 4.480 4.660 -0.000 0.000 0.311 126 W C 1.156 177.682 176.519 0.012 0.000 1.213 126 W CA 0.465 57.815 57.345 0.008 0.000 1.274 126 W CB -0.055 29.421 29.460 0.027 0.000 1.148 126 W HN 0.362 nan 8.180 nan 0.000 0.498 127 D N 0.221 120.745 120.400 0.206 0.000 2.149 127 D HA -0.137 4.502 4.640 -0.002 0.000 0.201 127 D C 1.813 178.159 176.300 0.077 0.000 0.972 127 D CA 1.477 55.553 54.000 0.127 0.000 0.835 127 D CB -0.513 40.339 40.800 0.087 0.000 0.966 127 D HN 0.347 nan 8.370 nan 0.000 0.476 128 E N 0.751 120.975 120.200 0.040 0.000 2.150 128 E HA -0.037 4.312 4.350 -0.002 0.000 0.193 128 E C 2.045 178.658 176.600 0.021 0.000 0.985 128 E CA 0.903 57.310 56.400 0.013 0.000 0.814 128 E CB -0.061 29.628 29.700 -0.019 0.000 0.752 128 E HN 0.194 nan 8.360 nan 0.000 0.466 129 A N 1.875 124.718 122.820 0.037 0.000 1.898 129 A HA -0.050 4.269 4.320 -0.002 0.000 0.216 129 A C 2.466 180.088 177.584 0.063 0.000 1.181 129 A CA 1.517 53.573 52.037 0.032 0.000 0.620 129 A CB -0.676 18.342 19.000 0.030 0.000 0.819 129 A HN 0.287 nan 8.150 nan 0.000 0.442 130 A N -0.512 122.369 122.820 0.103 0.000 1.908 130 A HA -0.049 4.270 4.320 -0.002 0.000 0.218 130 A C 2.245 179.858 177.584 0.049 0.000 1.181 130 A CA 1.914 54.017 52.037 0.109 0.000 0.627 130 A CB -0.987 18.083 19.000 0.116 0.000 0.818 130 A HN 0.392 nan 8.150 nan 0.000 0.445 131 V N 1.131 121.061 119.914 0.027 0.000 2.343 131 V HA -0.248 3.871 4.120 -0.002 0.000 0.247 131 V C 2.517 178.602 176.094 -0.014 0.000 1.051 131 V CA 2.157 64.449 62.300 -0.013 0.000 1.036 131 V CB -0.865 30.954 31.823 -0.007 0.000 0.654 131 V HN 0.772 nan 8.190 nan 0.000 0.451 132 N N 0.066 118.778 118.700 0.021 0.000 2.270 132 N HA -0.083 4.656 4.740 -0.002 0.000 0.181 132 N C 1.869 177.446 175.510 0.111 0.000 1.016 132 N CA 1.065 54.140 53.050 0.041 0.000 0.870 132 N CB -0.010 38.501 38.487 0.040 0.000 0.979 132 N HN 0.435 nan 8.380 nan 0.000 0.431 133 L N 0.811 122.126 121.223 0.153 0.000 2.131 133 L HA -0.096 4.243 4.340 -0.002 0.000 0.210 133 L C 2.457 179.502 176.870 0.293 0.000 1.092 133 L CA 1.150 56.186 54.840 0.326 0.000 0.759 133 L CB -0.337 41.925 42.059 0.338 0.000 0.903 133 L HN 0.166 nan 8.230 nan 0.000 0.435 134 A N -0.643 122.156 122.820 -0.035 0.000 2.119 134 A HA -0.094 4.225 4.320 -0.002 0.000 0.217 134 A C 1.313 178.744 177.584 -0.255 0.000 1.153 134 A CA 0.709 52.443 52.037 -0.506 0.000 0.692 134 A CB -0.207 18.211 19.000 -0.970 0.000 0.799 134 A HN 0.247 nan 8.150 nan 0.000 0.458 135 K N 1.801 122.177 120.400 -0.041 0.000 2.502 135 K HA 0.224 4.543 4.320 -0.002 0.000 0.244 135 K C -0.529 176.122 176.600 0.084 0.000 1.249 135 K CA 0.210 56.505 56.287 0.013 0.000 1.193 135 K CB -0.162 32.337 32.500 -0.001 0.000 1.674 135 K HN 0.523 nan 8.250 nan 0.000 0.302 136 S N -1.125 114.684 115.700 0.182 0.000 2.607 136 S HA 0.307 4.776 4.470 -0.002 0.000 0.273 136 S C 0.591 175.349 174.600 0.264 0.000 1.148 136 S CA -1.126 57.210 58.200 0.227 0.000 0.833 136 S CB 2.144 65.632 63.200 0.480 0.000 1.130 136 S HN 0.456 nan 8.310 nan 0.000 0.470 137 R N -0.369 120.265 120.500 0.225 0.000 2.096 137 R HA -0.091 4.249 4.340 -0.002 0.000 0.235 137 R C 1.875 178.357 176.300 0.303 0.000 1.127 137 R CA 1.791 58.017 56.100 0.212 0.000 0.968 137 R CB -0.464 29.936 30.300 0.167 0.000 0.861 137 R HN 0.804 nan 8.270 nan 0.000 0.440 138 W N 0.693 122.129 121.300 0.226 0.000 2.301 138 W HA -0.339 4.321 4.660 -0.000 0.000 0.325 138 W C 1.861 178.509 176.519 0.215 0.000 1.250 138 W CA 2.127 59.619 57.345 0.244 0.000 1.261 138 W CB -1.027 28.644 29.460 0.351 0.000 1.157 138 W HN 0.189 nan 8.180 nan 0.000 0.473 139 Y N 1.528 121.794 120.300 -0.056 0.000 2.181 139 Y HA -0.233 4.317 4.550 -0.001 0.000 0.288 139 Y C 2.194 178.012 175.900 -0.138 0.000 1.146 139 Y CA 2.736 60.660 58.100 -0.292 0.000 1.164 139 Y CB -0.957 37.425 38.460 -0.130 0.000 0.982 139 Y HN 0.058 nan 8.280 nan 0.000 0.515 140 N N -0.695 118.058 118.700 0.089 0.000 2.244 140 N HA -0.165 4.574 4.740 -0.002 0.000 0.183 140 N C 1.627 177.101 175.510 -0.060 0.000 1.016 140 N CA 1.286 54.341 53.050 0.009 0.000 0.866 140 N CB -0.049 38.496 38.487 0.096 0.000 0.980 140 N HN 0.354 nan 8.380 nan 0.000 0.430 141 Q N -0.481 119.307 119.800 -0.021 0.000 2.163 141 Q HA 0.054 4.393 4.340 -0.002 0.000 0.198 141 Q C 0.514 176.473 176.000 -0.068 0.000 0.954 141 Q CA 1.059 56.852 55.803 -0.017 0.000 0.851 141 Q CB 0.045 28.815 28.738 0.053 0.000 0.928 141 Q HN 0.428 nan 8.270 nan 0.000 0.459 142 T N -1.761 112.709 114.554 -0.140 0.000 3.585 142 T HA 0.275 4.624 4.350 -0.002 0.000 0.252 142 T C -2.254 172.237 174.700 -0.348 0.000 1.382 142 T CA -1.476 60.521 62.100 -0.173 0.000 1.584 142 T CB 1.171 69.997 68.868 -0.069 0.000 0.892 142 T HN -0.092 nan 8.240 nan 0.000 0.671 143 P HA -0.101 nan 4.420 nan 0.000 0.216 143 P C 1.187 178.217 177.300 -0.450 0.000 1.150 143 P CA 1.127 63.841 63.100 -0.643 0.000 0.837 143 P CB 0.211 31.545 31.700 -0.610 0.000 0.786 144 N N -0.152 118.385 118.700 -0.272 0.000 2.171 144 N HA -0.117 4.622 4.740 -0.002 0.000 0.184 144 N C 2.026 177.434 175.510 -0.169 0.000 1.021 144 N CA 0.879 53.814 53.050 -0.192 0.000 0.854 144 N CB -0.716 37.691 38.487 -0.133 0.000 0.994 144 N HN 0.224 nan 8.380 nan 0.000 0.426 145 R N 1.077 121.491 120.500 -0.143 0.000 2.066 145 R HA -0.011 4.328 4.340 -0.002 0.000 0.232 145 R C 2.069 178.316 176.300 -0.089 0.000 1.131 145 R CA 1.433 57.496 56.100 -0.060 0.000 0.955 145 R CB -0.276 30.045 30.300 0.035 0.000 0.851 145 R HN 0.127 nan 8.270 nan 0.000 0.432 146 A N 1.450 124.057 122.820 -0.355 0.000 1.873 146 A HA -0.231 4.089 4.320 -0.002 0.000 0.218 146 A C 2.105 179.572 177.584 -0.196 0.000 1.193 146 A CA 1.947 53.588 52.037 -0.660 0.000 0.629 146 A CB -0.559 17.720 19.000 -1.202 0.000 0.826 146 A HN 0.413 nan 8.150 nan 0.000 0.447 147 K N -0.835 119.489 120.400 -0.126 0.000 2.074 147 K HA -0.175 4.144 4.320 -0.002 0.000 0.209 147 K C 2.368 178.967 176.600 -0.002 0.000 1.048 147 K CA 1.675 57.969 56.287 0.013 0.000 0.926 147 K CB -0.189 32.289 32.500 -0.035 0.000 0.713 147 K HN 0.438 nan 8.250 nan 0.000 0.444 148 R N 0.120 120.580 120.500 -0.067 0.000 2.073 148 R HA -0.118 4.221 4.340 -0.002 0.000 0.234 148 R C 2.295 178.633 176.300 0.064 0.000 1.134 148 R CA 1.445 57.468 56.100 -0.127 0.000 0.952 148 R CB -0.441 29.611 30.300 -0.412 0.000 0.850 148 R HN 0.031 nan 8.270 nan 0.000 0.433 149 V N 1.430 121.453 119.914 0.182 0.000 2.295 149 V HA -0.233 3.886 4.120 -0.002 0.000 0.246 149 V C 2.293 178.531 176.094 0.240 0.000 1.049 149 V CA 1.711 64.160 62.300 0.247 0.000 1.024 149 V CB -0.397 31.694 31.823 0.446 0.000 0.648 149 V HN 0.279 nan 8.190 nan 0.000 0.447 150 I N 0.095 120.861 120.570 0.328 0.000 2.208 150 I HA -0.256 3.913 4.170 -0.002 0.000 0.245 150 I C 2.503 178.752 176.117 0.220 0.000 1.097 150 I CA 1.887 63.401 61.300 0.356 0.000 1.363 150 I CB -0.573 37.590 38.000 0.271 0.000 1.051 150 I HN 0.331 nan 8.210 nan 0.000 0.413 151 T N -0.172 114.453 114.554 0.118 0.000 2.821 151 T HA -0.135 4.215 4.350 -0.002 0.000 0.267 151 T C 1.873 176.577 174.700 0.007 0.000 1.046 151 T CA 1.819 63.953 62.100 0.057 0.000 1.139 151 T CB -0.279 68.602 68.868 0.021 0.000 0.871 151 T HN 0.382 nan 8.240 nan 0.000 0.454 152 T N 1.721 116.264 114.554 -0.020 0.000 2.746 152 T HA -0.039 4.310 4.350 -0.002 0.000 0.267 152 T C 1.539 176.091 174.700 -0.246 0.000 1.039 152 T CA 1.026 63.022 62.100 -0.174 0.000 1.142 152 T CB -0.464 68.272 68.868 -0.220 0.000 0.866 152 T HN 0.266 nan 8.240 nan 0.000 0.444 153 F N 1.196 121.079 119.950 -0.111 0.000 2.186 153 F HA 0.115 4.641 4.527 -0.001 0.000 0.299 153 F C 2.579 178.231 175.800 -0.247 0.000 1.090 153 F CA 0.566 58.467 58.000 -0.166 0.000 1.307 153 F CB -0.374 38.635 39.000 0.014 0.000 1.019 153 F HN -0.028 nan 8.300 nan 0.000 0.489 154 R N -0.165 120.388 120.500 0.088 0.000 2.075 154 R HA -0.140 4.199 4.340 -0.002 0.000 0.232 154 R C 2.186 178.411 176.300 -0.126 0.000 1.126 154 R CA 2.032 58.160 56.100 0.047 0.000 0.963 154 R CB -0.356 30.003 30.300 0.099 0.000 0.858 154 R HN 0.415 nan 8.270 nan 0.000 0.435 155 T N -4.617 109.838 114.554 -0.165 0.000 3.023 155 T HA 0.176 4.526 4.350 -0.002 0.000 0.249 155 T C 1.266 175.794 174.700 -0.285 0.000 1.050 155 T CA 0.647 62.640 62.100 -0.179 0.000 1.088 155 T CB 0.640 69.450 68.868 -0.097 0.000 0.946 155 T HN 0.375 nan 8.240 nan 0.000 0.480 156 G N 1.707 110.282 108.800 -0.375 0.000 2.160 156 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.251 156 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.251 156 G C 0.242 174.916 174.900 -0.377 0.000 1.008 156 G CA 0.864 45.708 45.100 -0.427 0.000 0.724 156 G HN 1.273 nan 8.290 nan 0.000 0.514 157 T N -4.616 109.743 114.554 -0.326 0.000 2.858 157 T HA 0.599 4.948 4.350 -0.002 0.000 0.285 157 T C 0.404 174.925 174.700 -0.298 0.000 1.052 157 T CA -0.441 61.493 62.100 -0.276 0.000 1.009 157 T CB 1.291 70.105 68.868 -0.091 0.000 1.241 157 T HN 0.313 nan 8.240 nan 0.000 0.542 158 W N 0.338 121.640 121.300 0.002 0.000 3.325 158 W HA 0.254 4.913 4.660 -0.001 0.000 0.370 158 W C 0.929 177.510 176.519 0.103 0.000 1.169 158 W CA -0.592 56.789 57.345 0.061 0.000 1.874 158 W CB 0.026 29.501 29.460 0.025 0.000 1.076 158 W HN 0.717 nan 8.180 nan 0.000 0.684 159 D N 1.084 121.614 120.400 0.217 0.000 2.133 159 D HA -0.256 4.383 4.640 -0.002 0.000 0.192 159 D C 2.244 178.610 176.300 0.111 0.000 1.001 159 D CA 1.992 56.073 54.000 0.136 0.000 0.844 159 D CB -0.733 40.103 40.800 0.061 0.000 0.944 159 D HN 0.195 nan 8.370 nan 0.000 0.447 160 A N -0.423 122.449 122.820 0.087 0.000 2.070 160 A HA -0.181 4.139 4.320 -0.002 0.000 0.220 160 A C 1.457 178.929 177.584 -0.187 0.000 1.159 160 A CA 1.053 53.045 52.037 -0.076 0.000 0.656 160 A CB -0.671 18.240 19.000 -0.149 0.000 0.800 160 A HN 0.318 nan 8.150 nan 0.000 0.453 161 Y N -0.826 119.539 120.300 0.109 0.000 2.458 161 Y HA 0.278 4.827 4.550 -0.002 0.000 0.256 161 Y C 0.977 176.907 175.900 0.050 0.000 1.159 161 Y CA 0.016 58.168 58.100 0.088 0.000 1.261 161 Y CB 0.303 38.841 38.460 0.130 0.000 1.119 161 Y HN 0.133 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.495 120.400 0.159 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.345 56.287 0.096 0.000 0.838 162 K CB 0.000 32.558 32.500 0.097 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543