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 243l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVATK 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 0.000 175.774 176.300 -0.877 0.000 1.140 1 M CA 0.000 54.766 55.300 -0.890 0.000 0.988 1 M CB 0.000 31.646 32.600 -1.590 0.000 1.302 2 N N 1.781 120.037 118.700 -0.740 0.000 3.020 2 N HA 0.456 5.195 4.740 -0.001 0.000 0.248 2 N C -0.165 175.193 175.510 -0.253 0.000 1.480 2 N CA -0.686 52.167 53.050 -0.327 0.000 0.874 2 N CB 0.280 38.734 38.487 -0.056 0.000 1.433 2 N HN 0.614 nan 8.380 nan 0.000 0.530 3 I N -0.227 120.303 120.570 -0.066 0.000 2.194 3 I HA -0.050 4.119 4.170 -0.001 0.000 0.246 3 I C 1.156 177.112 176.117 -0.269 0.000 1.093 3 I CA 1.469 62.665 61.300 -0.173 0.000 1.355 3 I CB -0.565 37.291 38.000 -0.240 0.000 1.046 3 I HN 0.606 nan 8.210 nan 0.000 0.413 4 F N 0.931 120.813 119.950 -0.112 0.000 2.113 4 F HA -0.161 4.366 4.527 -0.001 0.000 0.297 4 F C 2.517 178.360 175.800 0.072 0.000 1.103 4 F CA 1.864 59.851 58.000 -0.021 0.000 1.248 4 F CB -0.771 38.193 39.000 -0.059 0.000 0.999 4 F HN 0.108 nan 8.300 nan 0.000 0.475 5 E N -0.181 120.085 120.200 0.111 0.000 2.106 5 E HA -0.246 4.103 4.350 -0.001 0.000 0.192 5 E C 2.197 178.732 176.600 -0.107 0.000 0.984 5 E CA 1.199 57.591 56.400 -0.013 0.000 0.806 5 E CB -0.286 29.336 29.700 -0.131 0.000 0.750 5 E HN 0.430 nan 8.360 nan 0.000 0.458 6 M N 0.713 120.168 119.600 -0.242 0.000 2.067 6 M HA -0.176 4.304 4.480 -0.001 0.000 0.260 6 M C 2.107 178.303 176.300 -0.173 0.000 1.069 6 M CA 1.521 56.592 55.300 -0.382 0.000 1.117 6 M CB 0.008 32.328 32.600 -0.467 0.000 1.334 6 M HN 0.130 nan 8.290 nan 0.000 0.407 7 L N -0.300 120.853 121.223 -0.117 0.000 2.201 7 L HA -0.179 4.161 4.340 -0.001 0.000 0.212 7 L C 2.587 179.393 176.870 -0.107 0.000 1.105 7 L CA 0.982 55.749 54.840 -0.121 0.000 0.775 7 L CB -0.528 41.386 42.059 -0.242 0.000 0.913 7 L HN 0.347 nan 8.230 nan 0.000 0.440 8 R N 0.681 121.152 120.500 -0.048 0.000 2.115 8 R HA -0.127 4.212 4.340 -0.001 0.000 0.230 8 R C 2.054 178.319 176.300 -0.058 0.000 1.111 8 R CA 1.444 57.470 56.100 -0.124 0.000 0.976 8 R CB -0.292 29.983 30.300 -0.042 0.000 0.870 8 R HN 0.266 nan 8.270 nan 0.000 0.445 9 I N 0.414 120.987 120.570 0.005 0.000 2.286 9 I HA -0.213 3.956 4.170 -0.001 0.000 0.245 9 I C 1.404 177.565 176.117 0.074 0.000 1.104 9 I CA 1.311 62.646 61.300 0.059 0.000 1.397 9 I CB -0.226 37.871 38.000 0.161 0.000 1.072 9 I HN 0.190 nan 8.210 nan 0.000 0.417 10 D N 0.486 120.949 120.400 0.105 0.000 2.144 10 D HA -0.135 4.504 4.640 -0.001 0.000 0.200 10 D C 2.042 178.384 176.300 0.069 0.000 0.978 10 D CA 1.107 55.175 54.000 0.113 0.000 0.833 10 D CB -0.030 40.867 40.800 0.161 0.000 0.961 10 D HN 0.362 nan 8.370 nan 0.000 0.470 11 E N -0.036 120.179 120.200 0.025 0.000 2.307 11 E HA 0.223 4.573 4.350 -0.001 0.000 0.195 11 E C 1.399 177.998 176.600 -0.002 0.000 0.975 11 E CA 0.500 56.929 56.400 0.048 0.000 0.878 11 E CB 0.774 30.511 29.700 0.062 0.000 0.845 11 E HN 0.187 nan 8.360 nan 0.000 0.488 12 G N 1.656 110.423 108.800 -0.054 0.000 2.741 12 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.222 12 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.222 12 G C -0.990 173.847 174.900 -0.104 0.000 1.364 12 G CA -0.131 44.920 45.100 -0.082 0.000 0.866 12 G HN 0.180 nan 8.290 nan 0.000 0.555 13 L N -0.122 121.037 121.223 -0.107 0.000 2.476 13 L HA 0.860 5.200 4.340 -0.001 0.000 0.269 13 L C -0.182 176.634 176.870 -0.090 0.000 0.965 13 L CA -0.698 54.093 54.840 -0.082 0.000 0.845 13 L CB 1.711 43.729 42.059 -0.069 0.000 1.259 13 L HN 0.809 nan 8.230 nan 0.000 0.403 14 R N 5.303 125.767 120.500 -0.060 0.000 2.575 14 R HA 0.509 4.848 4.340 -0.001 0.000 0.293 14 R C 0.023 176.376 176.300 0.088 0.000 0.983 14 R CA -0.697 55.367 56.100 -0.060 0.000 0.887 14 R CB 1.943 32.060 30.300 -0.305 0.000 1.184 14 R HN 0.716 nan 8.270 nan 0.000 0.445 15 L N 1.471 122.732 121.223 0.063 0.000 2.592 15 L HA 0.160 4.499 4.340 -0.001 0.000 0.227 15 L C 0.417 177.347 176.870 0.098 0.000 1.127 15 L CA 0.294 55.181 54.840 0.078 0.000 0.884 15 L CB -0.179 41.906 42.059 0.043 0.000 1.065 15 L HN 0.334 nan 8.230 nan 0.000 0.457 16 K N 0.847 121.326 120.400 0.132 0.000 2.259 16 K HA 0.425 4.744 4.320 -0.001 0.000 0.249 16 K C -0.393 176.338 176.600 0.218 0.000 0.942 16 K CA -0.544 55.822 56.287 0.132 0.000 0.816 16 K CB 1.209 33.768 32.500 0.099 0.000 1.155 16 K HN -0.097 nan 8.250 nan 0.000 0.428 17 I N 5.073 125.735 120.570 0.154 0.000 2.826 17 I HA -0.026 4.144 4.170 -0.001 0.000 0.295 17 I C -0.200 176.076 176.117 0.264 0.000 1.213 17 I CA 0.561 61.952 61.300 0.151 0.000 1.436 17 I CB -0.235 37.794 38.000 0.047 0.000 1.348 17 I HN 0.676 nan 8.210 nan 0.000 0.570 18 Y N 4.671 125.074 120.300 0.173 0.000 2.669 18 Y HA 0.643 5.192 4.550 -0.001 0.000 0.335 18 Y C -0.992 175.005 175.900 0.161 0.000 1.116 18 Y CA -1.615 56.577 58.100 0.153 0.000 1.081 18 Y CB 0.868 39.381 38.460 0.089 0.000 1.297 18 Y HN 0.243 nan 8.280 nan 0.000 0.484 19 K N 2.209 122.721 120.400 0.186 0.000 2.183 19 K HA 0.192 4.512 4.320 -0.001 0.000 0.274 19 K C -0.821 175.843 176.600 0.106 0.000 1.009 19 K CA -0.771 55.503 56.287 -0.020 0.000 0.888 19 K CB 1.081 33.516 32.500 -0.108 0.000 1.078 19 K HN 0.867 nan 8.250 nan 0.000 0.459 20 D N 0.736 121.134 120.400 -0.004 0.000 2.398 20 D HA -0.080 4.559 4.640 -0.001 0.000 0.264 20 D C 1.178 177.497 176.300 0.030 0.000 1.263 20 D CA -0.110 53.953 54.000 0.104 0.000 1.037 20 D CB -0.014 40.842 40.800 0.093 0.000 1.101 20 D HN 0.560 nan 8.370 nan 0.000 0.551 21 T N -3.085 111.496 114.554 0.046 0.000 2.929 21 T HA -0.129 4.220 4.350 -0.001 0.000 0.271 21 T C 1.034 175.686 174.700 -0.080 0.000 1.085 21 T CA 0.925 63.025 62.100 0.001 0.000 1.125 21 T CB -0.253 68.635 68.868 0.033 0.000 0.874 21 T HN 0.433 nan 8.240 nan 0.000 0.494 22 E N 0.853 120.953 120.200 -0.166 0.000 2.474 22 E HA 0.261 4.610 4.350 -0.001 0.000 0.195 22 E C 1.510 177.735 176.600 -0.625 0.000 1.039 22 E CA 0.468 56.648 56.400 -0.367 0.000 0.881 22 E CB 0.229 29.680 29.700 -0.415 0.000 0.970 22 E HN 0.730 nan 8.360 nan 0.000 0.486 23 G N 1.413 109.950 108.800 -0.438 0.000 2.132 23 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.234 23 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.234 23 G C -0.340 174.283 174.900 -0.461 0.000 0.989 23 G CA -0.054 44.807 45.100 -0.399 0.000 0.676 23 G HN 0.137 nan 8.290 nan 0.000 0.522 24 Y N -0.472 119.716 120.300 -0.186 0.000 2.334 24 Y HA 0.633 5.182 4.550 -0.001 0.000 0.328 24 Y C 0.736 176.487 175.900 -0.248 0.000 1.130 24 Y CA -2.051 55.915 58.100 -0.223 0.000 1.163 24 Y CB 0.522 38.915 38.460 -0.112 0.000 1.207 24 Y HN 0.162 nan 8.280 nan 0.000 0.471 25 Y N 1.452 121.805 120.300 0.087 0.000 2.632 25 Y HA 0.253 4.802 4.550 -0.001 0.000 0.329 25 Y C 0.679 176.495 175.900 -0.140 0.000 1.174 25 Y CA 0.251 58.321 58.100 -0.049 0.000 1.469 25 Y CB 0.164 38.614 38.460 -0.017 0.000 1.242 25 Y HN 0.526 nan 8.280 nan 0.000 0.540 26 T N 4.063 118.513 114.554 -0.173 0.000 2.841 26 T HA 0.688 5.037 4.350 -0.001 0.000 0.296 26 T C -1.478 172.984 174.700 -0.398 0.000 1.166 26 T CA -0.652 61.243 62.100 -0.342 0.000 1.007 26 T CB 2.122 70.604 68.868 -0.645 0.000 1.253 26 T HN 0.376 nan 8.240 nan 0.000 0.511 27 I N -0.180 120.338 120.570 -0.087 0.000 3.006 27 I HA 0.645 4.814 4.170 -0.001 0.000 0.306 27 I C 0.564 176.863 176.117 0.303 0.000 1.250 27 I CA 0.805 62.197 61.300 0.153 0.000 0.996 27 I CB 1.553 39.636 38.000 0.137 0.000 1.261 27 I HN 0.942 nan 8.210 nan 0.000 0.442 28 G N 5.223 114.217 108.800 0.323 0.000 2.561 28 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.289 28 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.289 28 G C 0.139 175.155 174.900 0.193 0.000 1.169 28 G CA 0.362 45.587 45.100 0.209 0.000 0.980 28 G HN 0.829 nan 8.290 nan 0.000 0.550 29 I N 2.880 123.518 120.570 0.114 0.000 2.373 29 I HA 0.463 4.632 4.170 -0.001 0.000 0.287 29 I C 1.454 177.699 176.117 0.213 0.000 1.124 29 I CA 0.855 62.139 61.300 -0.026 0.000 1.273 29 I CB 0.036 37.705 38.000 -0.552 0.000 1.578 29 I HN 1.758 nan 8.210 nan 0.000 0.572 30 G N 2.377 111.375 108.800 0.330 0.000 2.160 30 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.251 30 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.251 30 G C 0.179 175.239 174.900 0.268 0.000 1.008 30 G CA -0.039 45.289 45.100 0.379 0.000 0.724 30 G HN 0.710 nan 8.290 nan 0.000 0.514 31 H N -0.226 118.939 119.070 0.158 0.000 2.911 31 H HA 0.526 5.081 4.556 -0.001 0.000 0.273 31 H C 0.701 176.026 175.328 -0.006 0.000 1.157 31 H CA -0.717 55.367 56.048 0.061 0.000 1.402 31 H CB 0.361 30.178 29.762 0.092 0.000 1.463 31 H HN 0.403 nan 8.280 nan 0.000 0.475 32 L N 5.570 126.545 121.223 -0.413 0.000 2.455 32 L HA 0.067 4.406 4.340 -0.001 0.000 0.272 32 L C -0.144 176.545 176.870 -0.302 0.000 1.174 32 L CA 0.443 55.117 54.840 -0.277 0.000 0.869 32 L CB 0.316 42.239 42.059 -0.226 0.000 1.130 32 L HN 0.851 nan 8.230 nan 0.000 0.474 33 L N 3.038 124.205 121.223 -0.094 0.000 2.200 33 L HA 0.252 4.591 4.340 -0.001 0.000 0.200 33 L C 0.830 177.682 176.870 -0.029 0.000 1.072 33 L CA 0.767 55.601 54.840 -0.010 0.000 0.787 33 L CB -0.067 42.029 42.059 0.063 0.000 0.957 33 L HN 0.799 nan 8.230 nan 0.000 0.459 34 T N -1.759 112.787 114.554 -0.014 0.000 2.886 34 T HA 0.215 4.565 4.350 -0.001 0.000 0.330 34 T C -0.515 174.131 174.700 -0.091 0.000 1.488 34 T CA -0.648 61.428 62.100 -0.039 0.000 1.054 34 T CB 1.539 70.423 68.868 0.027 0.000 1.348 34 T HN 0.002 nan 8.240 nan 0.000 0.489 35 K N 1.203 121.472 120.400 -0.219 0.000 2.404 35 K HA 0.220 4.539 4.320 -0.001 0.000 0.194 35 K C 0.776 177.345 176.600 -0.052 0.000 1.023 35 K CA -0.128 55.914 56.287 -0.408 0.000 1.094 35 K CB 0.432 32.535 32.500 -0.662 0.000 0.841 35 K HN 0.428 nan 8.250 nan 0.000 0.523 36 S N 1.622 117.342 115.700 0.033 0.000 2.565 36 S HA 0.160 4.629 4.470 -0.001 0.000 0.276 36 S C -1.842 172.877 174.600 0.199 0.000 1.326 36 S CA -1.479 56.779 58.200 0.096 0.000 1.045 36 S CB 0.819 64.059 63.200 0.068 0.000 0.918 36 S HN -0.091 nan 8.310 nan 0.000 0.505 37 P HA 0.056 nan 4.420 nan 0.000 0.234 37 P C 0.080 177.554 177.300 0.291 0.000 1.167 37 P CA 0.390 63.599 63.100 0.183 0.000 0.763 37 P CB -0.018 31.746 31.700 0.107 0.000 0.835 38 S N 0.210 116.051 115.700 0.235 0.000 2.452 38 S HA 0.185 4.654 4.470 -0.001 0.000 0.284 38 S C 1.027 175.643 174.600 0.026 0.000 1.171 38 S CA -0.703 57.581 58.200 0.141 0.000 1.064 38 S CB 0.108 63.344 63.200 0.060 0.000 0.967 38 S HN -0.149 nan 8.310 nan 0.000 0.484 39 L N 6.020 127.179 121.223 -0.106 0.000 2.131 39 L HA 0.027 4.367 4.340 -0.001 0.000 0.210 39 L C 1.784 178.479 176.870 -0.292 0.000 1.092 39 L CA 1.809 56.361 54.840 -0.480 0.000 0.759 39 L CB -0.829 41.054 42.059 -0.293 0.000 0.903 39 L HN 0.662 nan 8.230 nan 0.000 0.435 40 N N 0.133 118.751 118.700 -0.136 0.000 2.216 40 N HA -0.071 4.668 4.740 -0.001 0.000 0.183 40 N C 1.852 177.312 175.510 -0.083 0.000 1.017 40 N CA 1.405 54.400 53.050 -0.093 0.000 0.861 40 N CB -0.348 38.111 38.487 -0.047 0.000 0.986 40 N HN 0.486 nan 8.380 nan 0.000 0.428 41 A N 1.037 123.819 122.820 -0.064 0.000 1.972 41 A HA -0.002 4.317 4.320 -0.001 0.000 0.219 41 A C 2.341 179.890 177.584 -0.058 0.000 1.169 41 A CA 1.867 53.882 52.037 -0.038 0.000 0.635 41 A CB -0.636 18.363 19.000 -0.001 0.000 0.810 41 A HN 0.321 nan 8.150 nan 0.000 0.446 42 A N -0.248 122.494 122.820 -0.130 0.000 1.898 42 A HA -0.101 4.218 4.320 -0.001 0.000 0.216 42 A C 2.089 179.603 177.584 -0.117 0.000 1.181 42 A CA 1.691 53.639 52.037 -0.148 0.000 0.620 42 A CB -0.366 18.393 19.000 -0.401 0.000 0.819 42 A HN 0.525 nan 8.150 nan 0.000 0.442 43 K N -0.254 120.062 120.400 -0.139 0.000 2.097 43 K HA -0.101 4.218 4.320 -0.001 0.000 0.206 43 K C 2.411 178.983 176.600 -0.047 0.000 1.049 43 K CA 1.345 57.581 56.287 -0.086 0.000 0.933 43 K CB -0.178 32.273 32.500 -0.083 0.000 0.717 43 K HN 0.467 nan 8.250 nan 0.000 0.442 44 S N 0.946 116.620 115.700 -0.044 0.000 2.368 44 S HA -0.143 4.326 4.470 -0.001 0.000 0.224 44 S C 1.813 176.406 174.600 -0.013 0.000 1.029 44 S CA 1.110 59.295 58.200 -0.024 0.000 0.988 44 S CB -0.068 63.119 63.200 -0.022 0.000 0.838 44 S HN 0.182 nan 8.310 nan 0.000 0.462 45 E N 0.869 121.063 120.200 -0.010 0.000 2.106 45 E HA -0.083 4.266 4.350 -0.001 0.000 0.192 45 E C 2.076 178.689 176.600 0.023 0.000 0.984 45 E CA 0.781 57.188 56.400 0.011 0.000 0.806 45 E CB -0.601 29.111 29.700 0.020 0.000 0.750 45 E HN 0.483 nan 8.360 nan 0.000 0.458 46 L N 1.971 123.202 121.223 0.012 0.000 2.046 46 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 46 L C 1.504 178.376 176.870 0.003 0.000 1.077 46 L CA 1.913 56.763 54.840 0.016 0.000 0.747 46 L CB -0.495 41.568 42.059 0.006 0.000 0.896 46 L HN -0.087 nan 8.230 nan 0.000 0.432 47 D N -0.389 120.009 120.400 -0.004 0.000 2.144 47 D HA -0.222 4.418 4.640 -0.001 0.000 0.200 47 D C 2.121 178.419 176.300 -0.003 0.000 0.978 47 D CA 1.474 55.471 54.000 -0.005 0.000 0.833 47 D CB -0.075 40.721 40.800 -0.008 0.000 0.961 47 D HN 0.452 nan 8.370 nan 0.000 0.470 48 K N 0.764 121.165 120.400 0.001 0.000 2.148 48 K HA -0.032 4.287 4.320 -0.001 0.000 0.204 48 K C 1.919 178.521 176.600 0.004 0.000 1.050 48 K CA 1.218 57.507 56.287 0.003 0.000 0.942 48 K CB 0.022 32.526 32.500 0.006 0.000 0.724 48 K HN 0.010 nan 8.250 nan 0.000 0.446 49 A N 0.942 123.765 122.820 0.005 0.000 1.929 49 A HA -0.039 4.280 4.320 -0.001 0.000 0.216 49 A C 1.922 179.488 177.584 -0.030 0.000 1.176 49 A CA 1.020 53.050 52.037 -0.010 0.000 0.628 49 A CB -0.231 18.755 19.000 -0.022 0.000 0.816 49 A HN 0.305 nan 8.150 nan 0.000 0.444 50 I N -1.377 119.179 120.570 -0.025 0.000 2.852 50 I HA 0.136 4.305 4.170 -0.001 0.000 0.264 50 I C 1.704 177.814 176.117 -0.011 0.000 1.179 50 I CA 1.160 62.447 61.300 -0.021 0.000 1.480 50 I CB -1.360 36.631 38.000 -0.016 0.000 1.111 50 I HN 0.520 nan 8.210 nan 0.000 0.441 51 G N 2.843 111.639 108.800 -0.008 0.000 2.204 51 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.244 51 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.244 51 G C 0.325 175.223 174.900 -0.004 0.000 1.062 51 G CA 0.405 45.502 45.100 -0.005 0.000 0.798 51 G HN 0.627 nan 8.290 nan 0.000 0.496 52 R N -2.058 118.440 120.500 -0.004 0.000 2.728 52 R HA 0.430 4.769 4.340 -0.001 0.000 0.274 52 R C -1.316 174.981 176.300 -0.004 0.000 1.032 52 R CA -0.894 55.204 56.100 -0.003 0.000 0.866 52 R CB 0.084 30.382 30.300 -0.002 0.000 1.263 52 R HN 0.035 nan 8.270 nan 0.000 0.475 53 N N 0.698 119.395 118.700 -0.004 0.000 2.415 53 N HA 0.058 4.797 4.740 -0.001 0.000 0.250 53 N C 0.701 176.209 175.510 -0.004 0.000 1.127 53 N CA 0.359 53.406 53.050 -0.005 0.000 0.945 53 N CB 1.350 39.835 38.487 -0.005 0.000 1.196 53 N HN 0.657 nan 8.380 nan 0.000 0.499 54 T N 0.152 114.704 114.554 -0.004 0.000 3.044 54 T HA 0.029 4.378 4.350 -0.001 0.000 0.255 54 T C 0.876 175.575 174.700 -0.002 0.000 1.073 54 T CA 0.131 62.230 62.100 -0.001 0.000 1.125 54 T CB -0.120 68.748 68.868 0.000 0.000 0.908 54 T HN 0.536 nan 8.240 nan 0.000 0.480 55 N N 0.869 119.565 118.700 -0.007 0.000 2.780 55 N HA -0.143 4.596 4.740 -0.001 0.000 0.248 55 N C 0.903 176.409 175.510 -0.007 0.000 1.102 55 N CA 1.438 54.484 53.050 -0.008 0.000 0.697 55 N CB -1.635 36.850 38.487 -0.003 0.000 1.028 55 N HN 1.174 nan 8.380 nan 0.000 0.554 56 G N -2.604 106.189 108.800 -0.011 0.000 2.155 56 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.257 56 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.257 56 G C -0.046 174.865 174.900 0.018 0.000 0.983 56 G CA 0.538 45.633 45.100 -0.007 0.000 0.676 56 G HN 0.949 nan 8.290 nan 0.000 0.528 57 V N -0.190 119.735 119.914 0.019 0.000 2.656 57 V HA 0.904 5.023 4.120 -0.001 0.000 0.307 57 V C 0.353 176.463 176.094 0.027 0.000 1.051 57 V CA -0.308 62.010 62.300 0.030 0.000 0.893 57 V CB 1.803 33.640 31.823 0.024 0.000 0.999 57 V HN 1.222 nan 8.190 nan 0.000 0.426 58 A N 2.368 125.209 122.820 0.036 0.000 2.386 58 A HA 0.947 5.266 4.320 -0.001 0.000 0.308 58 A C 0.108 177.708 177.584 0.028 0.000 1.128 58 A CA -0.218 51.836 52.037 0.029 0.000 0.789 58 A CB 1.789 20.810 19.000 0.035 0.000 1.325 58 A HN 0.974 nan 8.150 nan 0.000 0.437 59 T N -1.527 113.039 114.554 0.021 0.000 2.862 59 T HA 0.324 4.673 4.350 -0.001 0.000 0.276 59 T C 1.057 175.772 174.700 0.024 0.000 0.974 59 T CA 0.081 62.193 62.100 0.019 0.000 0.966 59 T CB 0.886 69.762 68.868 0.014 0.000 1.072 59 T HN 0.699 nan 8.240 nan 0.000 0.538 60 K N 0.015 120.428 120.400 0.021 0.000 2.057 60 K HA -0.159 4.161 4.320 -0.001 0.000 0.207 60 K C 1.536 178.155 176.600 0.031 0.000 1.049 60 K CA 1.792 58.094 56.287 0.024 0.000 0.931 60 K CB -0.365 32.145 32.500 0.016 0.000 0.714 60 K HN 0.585 nan 8.250 nan 0.000 0.440 61 D N 0.773 121.187 120.400 0.024 0.000 2.117 61 D HA -0.154 4.485 4.640 -0.001 0.000 0.197 61 D C 1.720 178.039 176.300 0.032 0.000 0.987 61 D CA 1.232 55.247 54.000 0.025 0.000 0.829 61 D CB -0.072 40.737 40.800 0.014 0.000 0.961 61 D HN 0.381 nan 8.370 nan 0.000 0.460 62 E N 0.462 120.677 120.200 0.025 0.000 2.051 62 E HA -0.115 4.234 4.350 -0.001 0.000 0.192 62 E C 2.128 178.748 176.600 0.032 0.000 0.991 62 E CA 1.001 57.413 56.400 0.020 0.000 0.799 62 E CB -0.063 29.644 29.700 0.011 0.000 0.748 62 E HN 0.195 nan 8.360 nan 0.000 0.449 63 A N 1.353 124.201 122.820 0.047 0.000 1.908 63 A HA -0.262 4.057 4.320 -0.001 0.000 0.218 63 A C 1.919 179.580 177.584 0.130 0.000 1.181 63 A CA 1.644 53.724 52.037 0.072 0.000 0.627 63 A CB -0.463 18.578 19.000 0.068 0.000 0.818 63 A HN 0.175 nan 8.150 nan 0.000 0.445 64 E N -0.777 119.499 120.200 0.128 0.000 2.150 64 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 64 E C 2.050 178.770 176.600 0.199 0.000 0.985 64 E CA 1.234 57.757 56.400 0.204 0.000 0.814 64 E CB -0.062 29.721 29.700 0.138 0.000 0.752 64 E HN 0.667 nan 8.360 nan 0.000 0.466 65 K N 0.798 121.266 120.400 0.114 0.000 2.062 65 K HA -0.082 4.237 4.320 -0.001 0.000 0.205 65 K C 2.039 178.700 176.600 0.102 0.000 1.051 65 K CA 0.635 56.973 56.287 0.084 0.000 0.941 65 K CB 0.064 32.587 32.500 0.038 0.000 0.719 65 K HN 0.069 nan 8.250 nan 0.000 0.440 66 L N 0.314 121.584 121.223 0.080 0.000 2.083 66 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 66 L C 2.388 179.407 176.870 0.249 0.000 1.083 66 L CA 0.942 55.800 54.840 0.031 0.000 0.752 66 L CB -0.490 41.464 42.059 -0.175 0.000 0.899 66 L HN 0.225 nan 8.230 nan 0.000 0.433 67 F N 1.444 121.488 119.950 0.156 0.000 2.102 67 F HA -0.193 4.333 4.527 -0.001 0.000 0.298 67 F C 2.468 178.456 175.800 0.313 0.000 1.105 67 F CA 1.425 59.591 58.000 0.276 0.000 1.239 67 F CB -0.558 38.597 39.000 0.258 0.000 0.991 67 F HN 0.108 nan 8.300 nan 0.000 0.474 68 N N 0.515 119.349 118.700 0.224 0.000 2.104 68 N HA -0.206 4.534 4.740 -0.001 0.000 0.190 68 N C 1.859 177.443 175.510 0.122 0.000 1.024 68 N CA 1.614 54.751 53.050 0.145 0.000 0.853 68 N CB -0.530 38.006 38.487 0.081 0.000 1.008 68 N HN 0.525 nan 8.380 nan 0.000 0.424 69 Q N 0.411 120.285 119.800 0.124 0.000 2.084 69 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 69 Q C 1.171 177.239 176.000 0.113 0.000 0.978 69 Q CA 1.151 57.013 55.803 0.099 0.000 0.844 69 Q CB -0.007 28.779 28.738 0.081 0.000 0.898 69 Q HN 0.331 nan 8.270 nan 0.000 0.426 70 D N -0.180 120.332 120.400 0.187 0.000 2.144 70 D HA -0.111 4.528 4.640 -0.001 0.000 0.200 70 D C 1.961 178.370 176.300 0.182 0.000 0.978 70 D CA 0.847 54.958 54.000 0.185 0.000 0.833 70 D CB -0.063 40.905 40.800 0.280 0.000 0.961 70 D HN 0.057 nan 8.370 nan 0.000 0.470 71 V N 1.089 121.082 119.914 0.131 0.000 2.307 71 V HA -0.216 3.904 4.120 -0.001 0.000 0.245 71 V C 2.156 178.236 176.094 -0.022 0.000 1.045 71 V CA 1.685 63.963 62.300 -0.037 0.000 1.024 71 V CB -0.430 31.083 31.823 -0.517 0.000 0.651 71 V HN 0.070 nan 8.190 nan 0.000 0.449 72 D N 0.441 120.849 120.400 0.014 0.000 2.104 72 D HA -0.171 4.468 4.640 -0.001 0.000 0.194 72 D C 2.140 178.442 176.300 0.003 0.000 0.994 72 D CA 1.724 55.735 54.000 0.018 0.000 0.830 72 D CB -0.171 40.654 40.800 0.041 0.000 0.959 72 D HN 0.367 nan 8.370 nan 0.000 0.452 73 A N 0.419 123.248 122.820 0.015 0.000 1.902 73 A HA 0.018 4.337 4.320 -0.001 0.000 0.217 73 A C 2.368 179.940 177.584 -0.020 0.000 1.181 73 A CA 2.326 54.361 52.037 -0.003 0.000 0.623 73 A CB -0.984 18.017 19.000 0.001 0.000 0.818 73 A HN 0.310 nan 8.150 nan 0.000 0.443 74 A N -0.488 122.331 122.820 -0.001 0.000 1.877 74 A HA -0.024 4.296 4.320 -0.001 0.000 0.216 74 A C 2.245 179.796 177.584 -0.054 0.000 1.186 74 A CA 1.873 53.909 52.037 -0.003 0.000 0.620 74 A CB -1.029 18.022 19.000 0.085 0.000 0.822 74 A HN 0.404 nan 8.150 nan 0.000 0.443 75 V N -0.172 119.701 119.914 -0.069 0.000 2.295 75 V HA -0.288 3.831 4.120 -0.001 0.000 0.246 75 V C 2.644 178.635 176.094 -0.171 0.000 1.049 75 V CA 2.393 64.603 62.300 -0.150 0.000 1.024 75 V CB -0.832 30.928 31.823 -0.106 0.000 0.648 75 V HN 0.527 nan 8.190 nan 0.000 0.447 76 R N 0.038 120.480 120.500 -0.097 0.000 2.096 76 R HA -0.107 4.232 4.340 -0.001 0.000 0.235 76 R C 2.437 178.686 176.300 -0.084 0.000 1.127 76 R CA 1.433 57.484 56.100 -0.082 0.000 0.968 76 R CB -0.800 29.473 30.300 -0.045 0.000 0.861 76 R HN 0.614 nan 8.270 nan 0.000 0.440 77 G N 0.783 109.537 108.800 -0.077 0.000 2.418 77 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.217 77 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.217 77 G C 1.414 176.263 174.900 -0.086 0.000 1.158 77 G CA 0.583 45.642 45.100 -0.068 0.000 0.771 77 G HN 0.172 nan 8.290 nan 0.000 0.545 78 I N 0.487 120.980 120.570 -0.129 0.000 2.163 78 I HA -0.171 3.998 4.170 -0.001 0.000 0.243 78 I C 2.669 178.686 176.117 -0.167 0.000 1.085 78 I CA 0.900 62.103 61.300 -0.162 0.000 1.347 78 I CB -0.175 37.645 38.000 -0.299 0.000 1.044 78 I HN 0.127 nan 8.210 nan 0.000 0.408 79 L N -0.034 121.064 121.223 -0.207 0.000 2.191 79 L HA -0.155 4.185 4.340 -0.001 0.000 0.212 79 L C 2.381 179.208 176.870 -0.073 0.000 1.103 79 L CA 1.141 55.894 54.840 -0.145 0.000 0.769 79 L CB -0.517 41.459 42.059 -0.139 0.000 0.908 79 L HN 0.201 nan 8.230 nan 0.000 0.438 80 R N -0.586 119.875 120.500 -0.065 0.000 2.297 80 R HA 0.049 4.388 4.340 -0.001 0.000 0.197 80 R C 0.686 176.968 176.300 -0.029 0.000 0.943 80 R CA -0.116 55.961 56.100 -0.039 0.000 1.038 80 R CB -0.120 30.159 30.300 -0.035 0.000 0.957 80 R HN 0.228 nan 8.270 nan 0.000 0.484 81 N N 0.940 119.620 118.700 -0.034 0.000 2.419 81 N HA 0.088 4.828 4.740 -0.001 0.000 0.264 81 N C 0.463 175.969 175.510 -0.007 0.000 1.031 81 N CA 0.072 53.110 53.050 -0.020 0.000 0.951 81 N CB 1.690 40.164 38.487 -0.022 0.000 1.101 81 N HN 0.030 nan 8.380 nan 0.000 0.488 82 A N 4.311 127.130 122.820 -0.002 0.000 2.019 82 A HA -0.125 4.195 4.320 -0.001 0.000 0.219 82 A C 1.788 179.379 177.584 0.011 0.000 1.164 82 A CA 1.414 53.454 52.037 0.005 0.000 0.644 82 A CB 0.014 19.017 19.000 0.004 0.000 0.805 82 A HN 0.703 nan 8.150 nan 0.000 0.449 83 K N -0.670 119.737 120.400 0.012 0.000 2.284 83 K HA 0.301 4.620 4.320 -0.001 0.000 0.198 83 K C 1.570 178.186 176.600 0.027 0.000 1.048 83 K CA 0.447 56.745 56.287 0.018 0.000 0.987 83 K CB -0.081 32.430 32.500 0.019 0.000 0.800 83 K HN 0.454 nan 8.250 nan 0.000 0.486 84 L N 0.282 121.519 121.223 0.023 0.000 2.168 84 L HA 0.052 4.391 4.340 -0.001 0.000 0.203 84 L C 2.322 179.232 176.870 0.067 0.000 1.078 84 L CA 0.729 55.592 54.840 0.038 0.000 0.780 84 L CB -0.265 41.803 42.059 0.014 0.000 0.939 84 L HN 0.076 nan 8.230 nan 0.000 0.451 85 K N 0.704 121.129 120.400 0.041 0.000 2.044 85 K HA -0.188 4.132 4.320 -0.001 0.000 0.210 85 K C -0.591 176.080 176.600 0.118 0.000 1.049 85 K CA 1.819 58.146 56.287 0.066 0.000 0.927 85 K CB -0.756 31.761 32.500 0.028 0.000 0.713 85 K HN 0.171 nan 8.250 nan 0.000 0.443 86 P HA -0.112 nan 4.420 nan 0.000 0.218 86 P C 1.381 178.734 177.300 0.088 0.000 1.149 86 P CA 0.938 64.082 63.100 0.073 0.000 0.817 86 P CB 0.031 31.757 31.700 0.044 0.000 0.785 87 V N -1.095 118.878 119.914 0.099 0.000 2.307 87 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 87 V C 2.445 178.626 176.094 0.145 0.000 1.045 87 V CA 1.673 64.035 62.300 0.103 0.000 1.024 87 V CB -1.521 30.356 31.823 0.090 0.000 0.651 87 V HN -0.006 nan 8.190 nan 0.000 0.449 88 Y N 1.526 121.857 120.300 0.052 0.000 2.128 88 Y HA -0.284 4.265 4.550 -0.003 0.000 0.284 88 Y C 2.392 178.323 175.900 0.052 0.000 1.154 88 Y CA 2.172 60.306 58.100 0.057 0.000 1.149 88 Y CB -0.336 38.148 38.460 0.039 0.000 0.976 88 Y HN 0.297 nan 8.280 nan 0.000 0.505 89 D N -0.800 119.719 120.400 0.198 0.000 2.178 89 D HA -0.163 4.476 4.640 -0.001 0.000 0.201 89 D C 2.365 178.679 176.300 0.024 0.000 0.980 89 D CA 1.592 55.653 54.000 0.101 0.000 0.842 89 D CB -0.407 40.462 40.800 0.114 0.000 0.948 89 D HN 0.497 nan 8.370 nan 0.000 0.472 90 S N -0.726 114.997 115.700 0.039 0.000 2.496 90 S HA 0.028 4.498 4.470 -0.001 0.000 0.224 90 S C 1.011 175.640 174.600 0.048 0.000 0.996 90 S CA -0.126 58.098 58.200 0.040 0.000 0.927 90 S CB -0.078 63.152 63.200 0.050 0.000 0.774 90 S HN 0.080 nan 8.310 nan 0.000 0.524 91 L N 2.802 124.030 121.223 0.007 0.000 2.439 91 L HA 0.393 4.732 4.340 -0.001 0.000 0.259 91 L C 0.568 177.396 176.870 -0.071 0.000 1.129 91 L CA -0.959 53.892 54.840 0.017 0.000 0.803 91 L CB 0.524 42.575 42.059 -0.013 0.000 1.161 91 L HN 0.374 nan 8.230 nan 0.000 0.462 92 D N 0.828 121.189 120.400 -0.065 0.000 2.398 92 D HA 0.111 4.750 4.640 -0.001 0.000 0.247 92 D C 0.734 176.935 176.300 -0.165 0.000 1.227 92 D CA -0.162 53.776 54.000 -0.103 0.000 0.980 92 D CB 1.419 42.154 40.800 -0.107 0.000 1.106 92 D HN 0.563 nan 8.370 nan 0.000 0.493 93 A N 0.627 123.363 122.820 -0.139 0.000 1.908 93 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 93 A C 2.374 179.848 177.584 -0.182 0.000 1.181 93 A CA 1.579 53.540 52.037 -0.127 0.000 0.627 93 A CB -0.918 18.056 19.000 -0.043 0.000 0.818 93 A HN 0.439 nan 8.150 nan 0.000 0.445 94 V N -0.064 119.673 119.914 -0.295 0.000 2.307 94 V HA -0.252 3.867 4.120 -0.001 0.000 0.245 94 V C 2.606 178.370 176.094 -0.550 0.000 1.045 94 V CA 2.209 64.157 62.300 -0.588 0.000 1.024 94 V CB -0.821 30.527 31.823 -0.791 0.000 0.651 94 V HN 0.527 nan 8.190 nan 0.000 0.449 95 R N -0.318 119.935 120.500 -0.412 0.000 2.115 95 R HA -0.089 4.250 4.340 -0.001 0.000 0.230 95 R C 2.516 178.681 176.300 -0.225 0.000 1.111 95 R CA 1.109 57.010 56.100 -0.332 0.000 0.976 95 R CB -0.332 29.863 30.300 -0.175 0.000 0.870 95 R HN 0.473 nan 8.270 nan 0.000 0.445 96 R N 0.418 120.786 120.500 -0.218 0.000 2.091 96 R HA -0.118 4.221 4.340 -0.001 0.000 0.238 96 R C 2.312 178.572 176.300 -0.067 0.000 1.136 96 R CA 1.516 57.494 56.100 -0.203 0.000 0.959 96 R CB -0.359 29.688 30.300 -0.421 0.000 0.856 96 R HN 0.209 nan 8.270 nan 0.000 0.437 97 A N 0.999 123.744 122.820 -0.125 0.000 1.972 97 A HA -0.100 4.220 4.320 -0.001 0.000 0.219 97 A C 2.330 179.826 177.584 -0.147 0.000 1.169 97 A CA 1.590 53.589 52.037 -0.064 0.000 0.635 97 A CB -0.533 18.502 19.000 0.059 0.000 0.810 97 A HN 0.410 nan 8.150 nan 0.000 0.446 98 A N -0.568 122.040 122.820 -0.353 0.000 1.902 98 A HA -0.034 4.285 4.320 -0.001 0.000 0.217 98 A C 2.102 179.509 177.584 -0.294 0.000 1.181 98 A CA 1.700 53.403 52.037 -0.557 0.000 0.623 98 A CB -0.543 17.578 19.000 -1.464 0.000 0.818 98 A HN 0.593 nan 8.150 nan 0.000 0.443 99 L N -0.078 121.116 121.223 -0.049 0.000 2.093 99 L HA -0.056 4.283 4.340 -0.001 0.000 0.208 99 L C 2.206 179.148 176.870 0.120 0.000 1.085 99 L CA 1.535 56.512 54.840 0.227 0.000 0.755 99 L CB -0.396 41.864 42.059 0.334 0.000 0.904 99 L HN 0.441 nan 8.230 nan 0.000 0.435 100 I N -0.461 120.170 120.570 0.102 0.000 2.226 100 I HA -0.304 3.866 4.170 -0.001 0.000 0.245 100 I C 2.379 178.540 176.117 0.074 0.000 1.100 100 I CA 1.358 62.706 61.300 0.080 0.000 1.374 100 I CB -0.635 37.397 38.000 0.054 0.000 1.057 100 I HN 0.418 nan 8.210 nan 0.000 0.413 101 N N 1.461 120.178 118.700 0.028 0.000 2.061 101 N HA -0.216 4.523 4.740 -0.001 0.000 0.193 101 N C 1.962 177.544 175.510 0.120 0.000 1.030 101 N CA 1.902 54.984 53.050 0.053 0.000 0.856 101 N CB -0.142 38.363 38.487 0.030 0.000 1.023 101 N HN 0.281 nan 8.380 nan 0.000 0.424 102 M N -0.065 119.560 119.600 0.042 0.000 2.108 102 M HA -0.140 4.339 4.480 -0.001 0.000 0.261 102 M C 2.211 178.476 176.300 -0.058 0.000 1.066 102 M CA 1.136 56.380 55.300 -0.094 0.000 1.107 102 M CB -0.160 32.261 32.600 -0.298 0.000 1.356 102 M HN -0.042 nan 8.290 nan 0.000 0.406 103 V N -0.303 119.614 119.914 0.005 0.000 2.427 103 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 103 V C 2.090 178.228 176.094 0.074 0.000 1.051 103 V CA 1.692 63.999 62.300 0.012 0.000 1.048 103 V CB -0.779 31.051 31.823 0.011 0.000 0.666 103 V HN 0.371 nan 8.190 nan 0.000 0.456 104 F N 0.727 120.670 119.950 -0.011 0.000 2.134 104 F HA -0.227 4.299 4.527 -0.002 0.000 0.299 104 F C 2.533 178.358 175.800 0.042 0.000 1.097 104 F CA 2.351 60.365 58.000 0.025 0.000 1.264 104 F CB -0.164 38.867 39.000 0.052 0.000 1.001 104 F HN 0.140 nan 8.300 nan 0.000 0.479 105 Q N 0.013 119.999 119.800 0.311 0.000 2.062 105 Q HA -0.145 4.194 4.340 -0.001 0.000 0.196 105 Q C 1.907 177.967 176.000 0.100 0.000 0.967 105 Q CA 1.855 57.803 55.803 0.242 0.000 0.832 105 Q CB -0.061 28.848 28.738 0.284 0.000 0.899 105 Q HN 0.606 nan 8.270 nan 0.000 0.442 106 M N -2.360 117.259 119.600 0.032 0.000 2.313 106 M HA 0.412 4.891 4.480 -0.001 0.000 0.273 106 M C 0.379 176.669 176.300 -0.016 0.000 1.049 106 M CA 0.450 55.755 55.300 0.009 0.000 1.004 106 M CB 1.370 33.968 32.600 -0.003 0.000 1.461 106 M HN 0.109 nan 8.290 nan 0.000 0.514 107 G N 1.705 110.483 108.800 -0.037 0.000 2.733 107 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.686 107 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.686 107 G C -0.110 174.770 174.900 -0.034 0.000 1.373 107 G CA -0.001 45.073 45.100 -0.044 0.000 0.838 107 G HN 0.508 nan 8.290 nan 0.000 0.588 108 E N -0.346 119.834 120.200 -0.033 0.000 2.070 108 E HA -0.190 4.159 4.350 -0.001 0.000 0.197 108 E C 2.751 179.346 176.600 -0.008 0.000 1.004 108 E CA 2.185 58.570 56.400 -0.025 0.000 0.805 108 E CB -0.145 29.538 29.700 -0.028 0.000 0.744 108 E HN 0.657 nan 8.360 nan 0.000 0.451 109 T N -0.255 114.297 114.554 -0.004 0.000 2.674 109 T HA -0.151 4.199 4.350 -0.001 0.000 0.265 109 T C 1.787 176.510 174.700 0.039 0.000 1.039 109 T CA 1.219 63.327 62.100 0.012 0.000 1.150 109 T CB -0.753 68.118 68.868 0.005 0.000 0.864 109 T HN 0.379 nan 8.240 nan 0.000 0.427 110 G N 1.274 110.100 108.800 0.042 0.000 2.514 110 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.217 110 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.217 110 G C 1.708 176.702 174.900 0.157 0.000 1.198 110 G CA 1.216 46.372 45.100 0.093 0.000 0.780 110 G HN 0.450 nan 8.290 nan 0.000 0.565 111 V N 1.511 121.443 119.914 0.031 0.000 2.427 111 V HA -0.041 4.078 4.120 -0.001 0.000 0.248 111 V C 3.284 179.428 176.094 0.084 0.000 1.051 111 V CA 1.765 64.037 62.300 -0.048 0.000 1.048 111 V CB -0.793 30.932 31.823 -0.163 0.000 0.666 111 V HN 0.487 nan 8.190 nan 0.000 0.456 112 A N 0.687 123.545 122.820 0.063 0.000 2.070 112 A HA -0.063 4.257 4.320 -0.001 0.000 0.220 112 A C 2.258 179.900 177.584 0.097 0.000 1.159 112 A CA 1.609 53.683 52.037 0.062 0.000 0.656 112 A CB -0.858 18.160 19.000 0.032 0.000 0.800 112 A HN 0.554 nan 8.150 nan 0.000 0.453 113 G N -1.972 106.912 108.800 0.141 0.000 2.650 113 G HA2 0.095 4.054 3.960 -0.001 0.000 0.214 113 G HA3 0.095 4.054 3.960 -0.001 0.000 0.214 113 G C 0.379 175.333 174.900 0.091 0.000 1.136 113 G CA -0.031 45.127 45.100 0.097 0.000 0.789 113 G HN 0.374 nan 8.290 nan 0.000 0.536 114 F N 2.447 122.376 119.950 -0.034 0.000 2.705 114 F HA 0.211 4.736 4.527 -0.003 0.000 0.355 114 F C 2.028 177.807 175.800 -0.035 0.000 1.172 114 F CA -0.331 57.649 58.000 -0.034 0.000 1.332 114 F CB -0.536 38.428 39.000 -0.060 0.000 1.621 114 F HN -0.062 nan 8.300 nan 0.000 0.605 115 T N -0.603 113.995 114.554 0.074 0.000 2.624 115 T HA -0.284 4.065 4.350 -0.001 0.000 0.268 115 T C 2.036 176.753 174.700 0.028 0.000 1.041 115 T CA 1.922 64.045 62.100 0.039 0.000 1.159 115 T CB -0.107 68.765 68.868 0.007 0.000 0.863 115 T HN 0.370 nan 8.240 nan 0.000 0.434 116 N N 1.012 119.721 118.700 0.014 0.000 2.120 116 N HA -0.035 4.704 4.740 -0.001 0.000 0.188 116 N C 2.212 177.731 175.510 0.015 0.000 1.024 116 N CA 1.144 54.197 53.050 0.004 0.000 0.852 116 N CB -0.526 37.956 38.487 -0.010 0.000 1.003 116 N HN 0.315 nan 8.380 nan 0.000 0.424 117 S N 1.452 117.186 115.700 0.057 0.000 2.368 117 S HA 0.038 4.508 4.470 -0.001 0.000 0.224 117 S C 2.199 176.786 174.600 -0.022 0.000 1.029 117 S CA 0.559 58.785 58.200 0.044 0.000 0.988 117 S CB -0.255 63.029 63.200 0.140 0.000 0.838 117 S HN 0.234 nan 8.310 nan 0.000 0.462 118 L N 1.075 122.300 121.223 0.004 0.000 2.042 118 L HA -0.124 4.215 4.340 -0.001 0.000 0.210 118 L C 2.756 179.609 176.870 -0.028 0.000 1.076 118 L CA 1.389 56.217 54.840 -0.022 0.000 0.749 118 L CB -0.469 41.597 42.059 0.013 0.000 0.893 118 L HN 0.257 nan 8.230 nan 0.000 0.432 119 R N 0.262 120.749 120.500 -0.022 0.000 2.081 119 R HA -0.154 4.185 4.340 -0.001 0.000 0.235 119 R C 2.332 178.594 176.300 -0.065 0.000 1.131 119 R CA 1.477 57.556 56.100 -0.035 0.000 0.960 119 R CB -0.137 30.145 30.300 -0.028 0.000 0.856 119 R HN 0.271 nan 8.270 nan 0.000 0.436 120 M N 0.353 119.913 119.600 -0.067 0.000 2.175 120 M HA -0.147 4.333 4.480 -0.001 0.000 0.264 120 M C 2.139 178.349 176.300 -0.150 0.000 1.063 120 M CA 1.431 56.669 55.300 -0.103 0.000 1.119 120 M CB -0.069 32.486 32.600 -0.075 0.000 1.377 120 M HN 0.188 nan 8.290 nan 0.000 0.415 121 L N -0.524 120.637 121.223 -0.103 0.000 2.056 121 L HA -0.223 4.117 4.340 -0.001 0.000 0.207 121 L C 2.596 179.412 176.870 -0.090 0.000 1.078 121 L CA 1.337 56.143 54.840 -0.057 0.000 0.749 121 L CB -0.633 41.392 42.059 -0.056 0.000 0.901 121 L HN 0.371 nan 8.230 nan 0.000 0.433 122 Q N -0.044 119.716 119.800 -0.067 0.000 2.181 122 Q HA -0.250 4.089 4.340 -0.001 0.000 0.205 122 Q C 2.070 177.998 176.000 -0.121 0.000 0.980 122 Q CA 1.479 57.250 55.803 -0.053 0.000 0.862 122 Q CB 0.087 28.808 28.738 -0.029 0.000 0.905 122 Q HN 0.517 nan 8.270 nan 0.000 0.429 123 Q N -0.261 119.431 119.800 -0.180 0.000 2.451 123 Q HA -0.014 4.326 4.340 -0.001 0.000 0.206 123 Q C -0.323 175.449 176.000 -0.380 0.000 0.947 123 Q CA 0.404 56.076 55.803 -0.218 0.000 0.937 123 Q CB 0.418 29.050 28.738 -0.177 0.000 1.025 123 Q HN 0.235 nan 8.270 nan 0.000 0.511 124 K N 0.084 120.088 120.400 -0.659 0.000 3.192 124 K HA -0.187 4.132 4.320 -0.001 0.000 0.278 124 K C -0.680 175.119 176.600 -1.335 0.000 1.164 124 K CA 0.482 55.933 56.287 -1.394 0.000 0.816 124 K CB -1.297 30.694 32.500 -0.848 0.000 1.256 124 K HN 0.215 nan 8.250 nan 0.000 0.497 125 R N 0.400 120.419 120.500 -0.800 0.000 3.570 125 R HA 0.101 4.441 4.340 -0.001 0.000 0.233 125 R C 0.723 176.865 176.300 -0.263 0.000 1.492 125 R CA -0.353 55.480 56.100 -0.445 0.000 1.504 125 R CB -0.208 29.950 30.300 -0.237 0.000 1.314 125 R HN 0.271 nan 8.270 nan 0.000 0.687 126 W N 0.784 122.083 121.300 -0.002 0.000 2.315 126 W HA -0.216 4.444 4.660 0.000 0.000 0.323 126 W C 1.266 177.794 176.519 0.016 0.000 1.233 126 W CA 0.633 57.985 57.345 0.012 0.000 1.267 126 W CB -0.148 29.330 29.460 0.029 0.000 1.160 126 W HN 0.354 nan 8.180 nan 0.000 0.474 127 D N 0.159 120.684 120.400 0.209 0.000 2.144 127 D HA -0.151 4.488 4.640 -0.001 0.000 0.199 127 D C 1.780 178.127 176.300 0.078 0.000 0.984 127 D CA 1.623 55.700 54.000 0.128 0.000 0.834 127 D CB -0.524 40.330 40.800 0.090 0.000 0.955 127 D HN 0.317 nan 8.370 nan 0.000 0.465 128 E N 0.576 120.800 120.200 0.040 0.000 2.106 128 E HA -0.062 4.287 4.350 -0.001 0.000 0.192 128 E C 2.089 178.704 176.600 0.025 0.000 0.984 128 E CA 1.035 57.443 56.400 0.014 0.000 0.806 128 E CB -0.094 29.594 29.700 -0.020 0.000 0.750 128 E HN 0.217 nan 8.360 nan 0.000 0.458 129 A N 1.530 124.374 122.820 0.040 0.000 1.902 129 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 129 A C 2.408 180.036 177.584 0.073 0.000 1.181 129 A CA 1.629 53.689 52.037 0.039 0.000 0.623 129 A CB -0.708 18.314 19.000 0.038 0.000 0.818 129 A HN 0.291 nan 8.150 nan 0.000 0.443 130 A N -0.627 122.260 122.820 0.110 0.000 1.933 130 A HA 0.008 4.327 4.320 -0.001 0.000 0.218 130 A C 2.230 179.852 177.584 0.063 0.000 1.175 130 A CA 1.761 53.873 52.037 0.124 0.000 0.628 130 A CB -0.852 18.231 19.000 0.138 0.000 0.814 130 A HN 0.365 nan 8.150 nan 0.000 0.444 131 V N 1.033 120.968 119.914 0.036 0.000 2.307 131 V HA -0.251 3.869 4.120 -0.001 0.000 0.245 131 V C 2.512 178.601 176.094 -0.008 0.000 1.045 131 V CA 2.110 64.406 62.300 -0.007 0.000 1.024 131 V CB -0.873 30.947 31.823 -0.005 0.000 0.651 131 V HN 0.748 nan 8.190 nan 0.000 0.449 132 N N 0.177 118.891 118.700 0.025 0.000 2.166 132 N HA -0.131 4.608 4.740 -0.001 0.000 0.186 132 N C 1.886 177.461 175.510 0.108 0.000 1.019 132 N CA 1.353 54.427 53.050 0.041 0.000 0.856 132 N CB -0.068 38.442 38.487 0.038 0.000 0.993 132 N HN 0.426 nan 8.380 nan 0.000 0.426 133 L N 0.787 122.113 121.223 0.172 0.000 2.131 133 L HA -0.111 4.228 4.340 -0.001 0.000 0.210 133 L C 2.481 179.558 176.870 0.345 0.000 1.092 133 L CA 1.141 56.204 54.840 0.371 0.000 0.759 133 L CB -0.341 41.967 42.059 0.415 0.000 0.903 133 L HN 0.170 nan 8.230 nan 0.000 0.435 134 A N -0.556 122.282 122.820 0.030 0.000 2.119 134 A HA -0.092 4.227 4.320 -0.001 0.000 0.217 134 A C 1.270 178.720 177.584 -0.224 0.000 1.153 134 A CA 0.700 52.507 52.037 -0.383 0.000 0.692 134 A CB -0.225 18.299 19.000 -0.792 0.000 0.799 134 A HN 0.262 nan 8.150 nan 0.000 0.458 135 K N 1.899 122.276 120.400 -0.038 0.000 2.502 135 K HA 0.224 4.543 4.320 -0.001 0.000 0.244 135 K C -0.569 176.069 176.600 0.064 0.000 1.249 135 K CA 0.286 56.574 56.287 0.002 0.000 1.193 135 K CB -0.303 32.188 32.500 -0.015 0.000 1.674 135 K HN 0.505 nan 8.250 nan 0.000 0.302 136 S N -1.007 114.790 115.700 0.162 0.000 2.570 136 S HA 0.279 4.748 4.470 -0.001 0.000 0.270 136 S C 0.579 175.337 174.600 0.264 0.000 1.149 136 S CA -1.152 57.170 58.200 0.204 0.000 0.837 136 S CB 2.151 65.603 63.200 0.420 0.000 1.124 136 S HN 0.494 nan 8.310 nan 0.000 0.465 137 R N -0.161 120.472 120.500 0.222 0.000 2.096 137 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 137 R C 1.849 178.335 176.300 0.310 0.000 1.127 137 R CA 1.931 58.161 56.100 0.217 0.000 0.968 137 R CB -0.496 29.904 30.300 0.167 0.000 0.861 137 R HN 0.790 nan 8.270 nan 0.000 0.440 138 W N 0.775 122.208 121.300 0.221 0.000 2.302 138 W HA -0.331 4.329 4.660 0.000 0.000 0.320 138 W C 1.885 178.536 176.519 0.219 0.000 1.241 138 W CA 2.078 59.568 57.345 0.242 0.000 1.264 138 W CB -1.005 28.672 29.460 0.362 0.000 1.154 138 W HN 0.220 nan 8.180 nan 0.000 0.483 139 Y N 1.466 121.775 120.300 0.014 0.000 2.200 139 Y HA -0.219 4.330 4.550 -0.001 0.000 0.290 139 Y C 2.174 177.988 175.900 -0.143 0.000 1.137 139 Y CA 2.716 60.651 58.100 -0.274 0.000 1.163 139 Y CB -0.954 37.447 38.460 -0.098 0.000 0.988 139 Y HN 0.030 nan 8.280 nan 0.000 0.518 140 N N -0.635 118.121 118.700 0.095 0.000 2.244 140 N HA -0.161 4.578 4.740 -0.001 0.000 0.183 140 N C 1.657 177.125 175.510 -0.070 0.000 1.016 140 N CA 1.271 54.325 53.050 0.007 0.000 0.866 140 N CB -0.042 38.506 38.487 0.103 0.000 0.980 140 N HN 0.365 nan 8.380 nan 0.000 0.430 141 Q N -0.461 119.323 119.800 -0.027 0.000 2.163 141 Q HA 0.048 4.388 4.340 -0.001 0.000 0.198 141 Q C 0.440 176.390 176.000 -0.084 0.000 0.954 141 Q CA 1.073 56.861 55.803 -0.026 0.000 0.851 141 Q CB -0.008 28.758 28.738 0.047 0.000 0.928 141 Q HN 0.416 nan 8.270 nan 0.000 0.459 142 T N -1.581 112.880 114.554 -0.155 0.000 3.410 142 T HA 0.306 4.655 4.350 -0.001 0.000 0.328 142 T C -2.355 172.118 174.700 -0.379 0.000 1.567 142 T CA -1.627 60.359 62.100 -0.191 0.000 1.626 142 T CB 1.424 70.243 68.868 -0.082 0.000 0.939 142 T HN -0.109 nan 8.240 nan 0.000 0.656 143 P HA -0.056 nan 4.420 nan 0.000 0.217 143 P C 1.247 178.277 177.300 -0.450 0.000 1.151 143 P CA 0.966 63.662 63.100 -0.673 0.000 0.828 143 P CB 0.229 31.543 31.700 -0.643 0.000 0.788 144 N N -0.050 118.482 118.700 -0.280 0.000 2.142 144 N HA -0.130 4.609 4.740 -0.001 0.000 0.186 144 N C 2.005 177.411 175.510 -0.173 0.000 1.023 144 N CA 0.951 53.884 53.050 -0.195 0.000 0.852 144 N CB -0.687 37.718 38.487 -0.137 0.000 0.998 144 N HN 0.198 nan 8.380 nan 0.000 0.424 145 R N 0.967 121.375 120.500 -0.152 0.000 2.066 145 R HA 0.019 4.358 4.340 -0.001 0.000 0.232 145 R C 2.052 178.287 176.300 -0.110 0.000 1.131 145 R CA 1.396 57.453 56.100 -0.070 0.000 0.955 145 R CB -0.265 30.047 30.300 0.021 0.000 0.851 145 R HN 0.131 nan 8.270 nan 0.000 0.432 146 A N 1.447 124.044 122.820 -0.371 0.000 1.908 146 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 146 A C 2.002 179.459 177.584 -0.212 0.000 1.181 146 A CA 1.778 53.416 52.037 -0.665 0.000 0.627 146 A CB -0.419 17.790 19.000 -1.318 0.000 0.818 146 A HN 0.404 nan 8.150 nan 0.000 0.445 147 K N -0.666 119.651 120.400 -0.139 0.000 2.103 147 K HA -0.148 4.171 4.320 -0.001 0.000 0.207 147 K C 2.297 178.894 176.600 -0.005 0.000 1.048 147 K CA 1.478 57.767 56.287 0.003 0.000 0.930 147 K CB -0.198 32.287 32.500 -0.025 0.000 0.716 147 K HN 0.437 nan 8.250 nan 0.000 0.444 148 R N 0.429 120.889 120.500 -0.067 0.000 2.066 148 R HA -0.083 4.256 4.340 -0.001 0.000 0.232 148 R C 2.354 178.696 176.300 0.069 0.000 1.131 148 R CA 1.220 57.245 56.100 -0.124 0.000 0.955 148 R CB -0.463 29.598 30.300 -0.397 0.000 0.851 148 R HN 0.006 nan 8.270 nan 0.000 0.432 149 V N 1.549 121.571 119.914 0.180 0.000 2.343 149 V HA -0.230 3.889 4.120 -0.001 0.000 0.247 149 V C 2.298 178.519 176.094 0.213 0.000 1.051 149 V CA 1.668 64.106 62.300 0.229 0.000 1.036 149 V CB -0.403 31.671 31.823 0.418 0.000 0.654 149 V HN 0.265 nan 8.190 nan 0.000 0.451 150 I N 0.058 120.819 120.570 0.319 0.000 2.163 150 I HA -0.264 3.905 4.170 -0.001 0.000 0.243 150 I C 2.541 178.795 176.117 0.228 0.000 1.085 150 I CA 1.965 63.482 61.300 0.362 0.000 1.347 150 I CB -0.666 37.506 38.000 0.288 0.000 1.044 150 I HN 0.302 nan 8.210 nan 0.000 0.408 151 T N -0.083 114.545 114.554 0.124 0.000 2.833 151 T HA -0.156 4.193 4.350 -0.001 0.000 0.269 151 T C 1.869 176.577 174.700 0.014 0.000 1.054 151 T CA 1.895 64.032 62.100 0.061 0.000 1.135 151 T CB -0.296 68.586 68.868 0.023 0.000 0.869 151 T HN 0.396 nan 8.240 nan 0.000 0.466 152 T N 1.534 116.084 114.554 -0.007 0.000 2.777 152 T HA -0.009 4.340 4.350 -0.001 0.000 0.266 152 T C 1.530 176.098 174.700 -0.220 0.000 1.040 152 T CA 0.927 62.935 62.100 -0.152 0.000 1.141 152 T CB -0.424 68.332 68.868 -0.186 0.000 0.868 152 T HN 0.268 nan 8.240 nan 0.000 0.444 153 F N 1.297 121.191 119.950 -0.093 0.000 2.186 153 F HA 0.114 4.641 4.527 -0.000 0.000 0.299 153 F C 2.539 178.201 175.800 -0.229 0.000 1.090 153 F CA 0.532 58.441 58.000 -0.150 0.000 1.307 153 F CB -0.392 38.626 39.000 0.030 0.000 1.019 153 F HN -0.020 nan 8.300 nan 0.000 0.489 154 R N -0.090 120.476 120.500 0.109 0.000 2.066 154 R HA -0.142 4.198 4.340 -0.001 0.000 0.232 154 R C 2.161 178.391 176.300 -0.118 0.000 1.131 154 R CA 2.086 58.227 56.100 0.069 0.000 0.955 154 R CB -0.381 29.985 30.300 0.110 0.000 0.851 154 R HN 0.395 nan 8.270 nan 0.000 0.432 155 T N -4.353 110.108 114.554 -0.156 0.000 3.037 155 T HA 0.184 4.533 4.350 -0.001 0.000 0.252 155 T C 1.287 175.809 174.700 -0.297 0.000 1.073 155 T CA 0.521 62.512 62.100 -0.183 0.000 1.091 155 T CB 0.593 69.400 68.868 -0.102 0.000 0.935 155 T HN 0.395 nan 8.240 nan 0.000 0.488 156 G N 1.858 110.420 108.800 -0.396 0.000 2.179 156 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.257 156 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.257 156 G C 0.232 174.902 174.900 -0.384 0.000 1.010 156 G CA 0.829 45.663 45.100 -0.444 0.000 0.736 156 G HN 1.243 nan 8.290 nan 0.000 0.513 157 T N -4.812 109.544 114.554 -0.329 0.000 2.858 157 T HA 0.599 4.948 4.350 -0.001 0.000 0.285 157 T C 0.338 174.873 174.700 -0.276 0.000 1.052 157 T CA -0.516 61.421 62.100 -0.271 0.000 1.009 157 T CB 1.330 70.143 68.868 -0.092 0.000 1.241 157 T HN 0.293 nan 8.240 nan 0.000 0.542 158 W N 0.288 121.590 121.300 0.005 0.000 3.325 158 W HA 0.261 4.920 4.660 -0.001 0.000 0.370 158 W C 0.876 177.456 176.519 0.102 0.000 1.169 158 W CA -0.585 56.800 57.345 0.068 0.000 1.874 158 W CB 0.112 29.594 29.460 0.037 0.000 1.076 158 W HN 0.719 nan 8.180 nan 0.000 0.684 159 D N 0.886 121.411 120.400 0.208 0.000 2.203 159 D HA -0.231 4.408 4.640 -0.001 0.000 0.199 159 D C 2.173 178.533 176.300 0.100 0.000 0.997 159 D CA 1.721 55.800 54.000 0.132 0.000 0.863 159 D CB -0.492 40.344 40.800 0.060 0.000 0.928 159 D HN 0.236 nan 8.370 nan 0.000 0.458 160 A N -0.524 122.346 122.820 0.083 0.000 2.119 160 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 160 A C 1.319 178.763 177.584 -0.234 0.000 1.153 160 A CA 0.711 52.693 52.037 -0.092 0.000 0.692 160 A CB -0.497 18.395 19.000 -0.180 0.000 0.799 160 A HN 0.270 nan 8.150 nan 0.000 0.458 161 Y N -0.176 120.187 120.300 0.105 0.000 2.458 161 Y HA 0.235 4.784 4.550 -0.001 0.000 0.256 161 Y C 0.861 176.784 175.900 0.038 0.000 1.159 161 Y CA -0.002 58.145 58.100 0.078 0.000 1.261 161 Y CB 0.345 38.873 38.460 0.113 0.000 1.119 161 Y HN 0.152 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.484 120.400 0.140 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.336 56.287 0.082 0.000 0.838 162 K CB 0.000 32.552 32.500 0.086 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543