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 1c67_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM AQQKRWDEAA VNAAKSRWYN 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 0.000 175.772 176.300 -0.881 0.000 1.140 1 M CA 0.000 54.782 55.300 -0.864 0.000 0.988 1 M CB 0.000 31.765 32.600 -1.392 0.000 1.302 2 N N 2.250 120.539 118.700 -0.685 0.000 3.039 2 N HA 0.502 5.243 4.740 0.001 0.000 0.257 2 N C -0.080 175.279 175.510 -0.252 0.000 1.497 2 N CA -0.666 52.190 53.050 -0.322 0.000 0.861 2 N CB 0.363 38.816 38.487 -0.056 0.000 1.479 2 N HN 0.637 nan 8.380 nan 0.000 0.547 3 I N -0.509 120.028 120.570 -0.056 0.000 2.264 3 I HA -0.004 4.167 4.170 0.001 0.000 0.248 3 I C 1.070 177.039 176.117 -0.246 0.000 1.111 3 I CA 1.446 62.660 61.300 -0.144 0.000 1.382 3 I CB -0.354 37.536 38.000 -0.184 0.000 1.060 3 I HN 0.587 nan 8.210 nan 0.000 0.418 4 F N 1.068 120.944 119.950 -0.123 0.000 2.113 4 F HA -0.164 4.364 4.527 0.001 0.000 0.297 4 F C 2.513 178.351 175.800 0.063 0.000 1.103 4 F CA 1.913 59.889 58.000 -0.040 0.000 1.248 4 F CB -0.701 38.260 39.000 -0.066 0.000 0.999 4 F HN 0.101 nan 8.300 nan 0.000 0.475 5 E N -0.180 120.081 120.200 0.101 0.000 2.077 5 E HA -0.267 4.084 4.350 0.001 0.000 0.193 5 E C 2.209 178.739 176.600 -0.117 0.000 0.989 5 E CA 1.386 57.770 56.400 -0.027 0.000 0.800 5 E CB -0.312 29.295 29.700 -0.156 0.000 0.746 5 E HN 0.435 nan 8.360 nan 0.000 0.452 6 M N 0.715 120.165 119.600 -0.250 0.000 2.067 6 M HA -0.166 4.314 4.480 0.001 0.000 0.260 6 M C 2.095 178.295 176.300 -0.168 0.000 1.069 6 M CA 1.508 56.586 55.300 -0.370 0.000 1.117 6 M CB 0.020 32.357 32.600 -0.438 0.000 1.334 6 M HN 0.114 nan 8.290 nan 0.000 0.407 7 L N -0.108 121.046 121.223 -0.114 0.000 2.291 7 L HA -0.155 4.185 4.340 0.001 0.000 0.214 7 L C 2.570 179.393 176.870 -0.077 0.000 1.120 7 L CA 0.599 55.370 54.840 -0.115 0.000 0.799 7 L CB -0.515 41.392 42.059 -0.254 0.000 0.925 7 L HN 0.332 nan 8.230 nan 0.000 0.446 8 R N 0.898 121.388 120.500 -0.016 0.000 2.090 8 R HA -0.091 4.249 4.340 0.001 0.000 0.228 8 R C 1.913 178.185 176.300 -0.047 0.000 1.110 8 R CA 1.569 57.604 56.100 -0.108 0.000 0.973 8 R CB -0.534 29.761 30.300 -0.008 0.000 0.869 8 R HN 0.262 nan 8.270 nan 0.000 0.440 9 I N 0.535 121.112 120.570 0.012 0.000 2.202 9 I HA -0.215 3.955 4.170 0.001 0.000 0.242 9 I C 1.423 177.594 176.117 0.089 0.000 1.091 9 I CA 1.530 62.870 61.300 0.067 0.000 1.368 9 I CB -0.279 37.819 38.000 0.162 0.000 1.058 9 I HN 0.137 nan 8.210 nan 0.000 0.410 10 D N 0.487 120.962 120.400 0.125 0.000 2.178 10 D HA -0.137 4.504 4.640 0.001 0.000 0.202 10 D C 2.008 178.361 176.300 0.089 0.000 0.974 10 D CA 1.093 55.173 54.000 0.134 0.000 0.841 10 D CB -0.062 40.846 40.800 0.180 0.000 0.953 10 D HN 0.364 nan 8.370 nan 0.000 0.478 11 E N -0.096 120.133 120.200 0.047 0.000 2.389 11 E HA 0.228 4.578 4.350 0.001 0.000 0.199 11 E C 1.396 178.018 176.600 0.037 0.000 0.978 11 E CA 0.440 56.890 56.400 0.082 0.000 0.912 11 E CB 0.793 30.553 29.700 0.099 0.000 0.907 11 E HN 0.181 nan 8.360 nan 0.000 0.494 12 G N 1.833 110.618 108.800 -0.025 0.000 2.698 12 G HA2 -0.232 3.728 3.960 0.001 0.000 0.233 12 G HA3 -0.232 3.728 3.960 0.001 0.000 0.233 12 G C -0.801 174.056 174.900 -0.071 0.000 1.352 12 G CA -0.069 44.999 45.100 -0.055 0.000 0.879 12 G HN 0.226 nan 8.290 nan 0.000 0.567 13 L N -0.167 121.014 121.223 -0.071 0.000 2.491 13 L HA 0.808 5.149 4.340 0.001 0.000 0.267 13 L C -0.196 176.652 176.870 -0.037 0.000 0.971 13 L CA -0.662 54.151 54.840 -0.044 0.000 0.857 13 L CB 1.541 43.567 42.059 -0.056 0.000 1.226 13 L HN 0.788 nan 8.230 nan 0.000 0.408 14 R N 5.587 126.103 120.500 0.026 0.000 2.534 14 R HA 0.500 4.841 4.340 0.001 0.000 0.301 14 R C 0.065 176.452 176.300 0.146 0.000 0.961 14 R CA -0.771 55.352 56.100 0.038 0.000 0.871 14 R CB 2.036 32.270 30.300 -0.109 0.000 1.170 14 R HN 0.734 nan 8.270 nan 0.000 0.446 15 L N 0.808 122.087 121.223 0.094 0.000 2.558 15 L HA 0.189 4.529 4.340 0.001 0.000 0.225 15 L C 0.810 177.741 176.870 0.103 0.000 1.128 15 L CA 0.702 55.595 54.840 0.089 0.000 0.868 15 L CB -0.065 42.025 42.059 0.051 0.000 1.006 15 L HN 0.339 nan 8.230 nan 0.000 0.454 16 K N 1.259 121.742 120.400 0.138 0.000 2.316 16 K HA 0.410 4.731 4.320 0.001 0.000 0.251 16 K C -0.340 176.390 176.600 0.217 0.000 0.934 16 K CA -0.811 55.558 56.287 0.138 0.000 0.802 16 K CB 2.373 34.937 32.500 0.106 0.000 1.171 16 K HN -0.104 nan 8.250 nan 0.000 0.426 17 I N 5.099 125.762 120.570 0.155 0.000 2.826 17 I HA -0.145 4.026 4.170 0.001 0.000 0.295 17 I C 0.079 176.360 176.117 0.274 0.000 1.213 17 I CA 0.581 61.978 61.300 0.162 0.000 1.436 17 I CB -0.361 37.693 38.000 0.090 0.000 1.348 17 I HN 0.540 nan 8.210 nan 0.000 0.570 18 Y N 4.210 124.616 120.300 0.176 0.000 2.669 18 Y HA 0.674 5.224 4.550 0.001 0.000 0.335 18 Y C -0.989 174.992 175.900 0.135 0.000 1.116 18 Y CA -1.631 56.556 58.100 0.146 0.000 1.081 18 Y CB 0.854 39.364 38.460 0.084 0.000 1.297 18 Y HN 0.267 nan 8.280 nan 0.000 0.484 19 K N 1.704 122.215 120.400 0.184 0.000 2.130 19 K HA 0.242 4.563 4.320 0.001 0.000 0.268 19 K C -0.925 175.745 176.600 0.117 0.000 0.983 19 K CA -0.812 55.459 56.287 -0.027 0.000 0.893 19 K CB 1.085 33.492 32.500 -0.156 0.000 1.066 19 K HN 0.822 nan 8.250 nan 0.000 0.450 20 D N 0.024 120.435 120.400 0.018 0.000 2.425 20 D HA -0.075 4.566 4.640 0.001 0.000 0.274 20 D C 1.140 177.448 176.300 0.013 0.000 1.242 20 D CA -0.296 53.766 54.000 0.103 0.000 1.060 20 D CB -0.138 40.733 40.800 0.117 0.000 1.112 20 D HN 0.450 nan 8.370 nan 0.000 0.561 21 T N -1.885 112.678 114.554 0.015 0.000 2.881 21 T HA -0.133 4.217 4.350 0.001 0.000 0.270 21 T C 1.160 175.791 174.700 -0.115 0.000 1.068 21 T CA 1.131 63.212 62.100 -0.030 0.000 1.131 21 T CB -0.324 68.541 68.868 -0.004 0.000 0.871 21 T HN 0.340 nan 8.240 nan 0.000 0.479 22 E N 0.409 120.484 120.200 -0.209 0.000 2.371 22 E HA 0.157 4.507 4.350 0.001 0.000 0.194 22 E C 1.682 177.898 176.600 -0.639 0.000 1.012 22 E CA 0.716 56.838 56.400 -0.464 0.000 0.860 22 E CB -0.304 28.957 29.700 -0.732 0.000 0.811 22 E HN 0.695 nan 8.360 nan 0.000 0.502 23 G N 1.047 109.590 108.800 -0.428 0.000 2.132 23 G HA2 -0.240 3.720 3.960 0.001 0.000 0.228 23 G HA3 -0.240 3.720 3.960 0.001 0.000 0.228 23 G C -0.422 174.297 174.900 -0.302 0.000 1.000 23 G CA -0.163 44.744 45.100 -0.321 0.000 0.693 23 G HN 0.082 nan 8.290 nan 0.000 0.515 24 Y N -0.403 119.781 120.300 -0.193 0.000 2.352 24 Y HA 0.623 5.173 4.550 0.001 0.000 0.326 24 Y C 0.816 176.560 175.900 -0.259 0.000 1.166 24 Y CA -2.224 55.746 58.100 -0.216 0.000 1.182 24 Y CB 0.465 38.864 38.460 -0.101 0.000 1.216 24 Y HN 0.179 nan 8.280 nan 0.000 0.474 25 Y N 1.346 121.700 120.300 0.090 0.000 2.544 25 Y HA 0.278 4.828 4.550 0.001 0.000 0.330 25 Y C 0.674 176.492 175.900 -0.136 0.000 1.136 25 Y CA 0.432 58.511 58.100 -0.035 0.000 1.417 25 Y CB 0.193 38.643 38.460 -0.018 0.000 1.229 25 Y HN 0.489 nan 8.280 nan 0.000 0.532 26 T N 4.300 118.769 114.554 -0.142 0.000 2.816 26 T HA 0.697 5.048 4.350 0.001 0.000 0.299 26 T C -1.271 173.152 174.700 -0.461 0.000 1.230 26 T CA -0.707 61.182 62.100 -0.350 0.000 1.007 26 T CB 2.068 70.533 68.868 -0.673 0.000 1.289 26 T HN 0.517 nan 8.240 nan 0.000 0.508 27 I N -0.691 119.766 120.570 -0.188 0.000 3.263 27 I HA 0.584 4.754 4.170 0.001 0.000 0.314 27 I C 0.654 176.912 176.117 0.235 0.000 1.269 27 I CA 0.334 61.672 61.300 0.064 0.000 0.942 27 I CB 1.616 39.681 38.000 0.108 0.000 1.305 27 I HN 0.930 nan 8.210 nan 0.000 0.474 28 G N 3.287 112.245 108.800 0.263 0.000 2.583 28 G HA2 -0.298 3.663 3.960 0.001 0.000 0.292 28 G HA3 -0.298 3.663 3.960 0.001 0.000 0.292 28 G C -0.019 174.998 174.900 0.196 0.000 1.203 28 G CA 0.475 45.691 45.100 0.193 0.000 0.987 28 G HN 0.747 nan 8.290 nan 0.000 0.554 29 I N 2.579 123.212 120.570 0.104 0.000 2.261 29 I HA 0.472 4.643 4.170 0.001 0.000 0.285 29 I C 1.440 177.680 176.117 0.206 0.000 1.113 29 I CA 0.905 62.190 61.300 -0.024 0.000 1.377 29 I CB 0.015 37.679 38.000 -0.561 0.000 1.530 29 I HN 1.754 nan 8.210 nan 0.000 0.607 30 G N 2.036 111.022 108.800 0.310 0.000 2.136 30 G HA2 -0.339 3.622 3.960 0.001 0.000 0.242 30 G HA3 -0.339 3.622 3.960 0.001 0.000 0.242 30 G C 0.190 175.222 174.900 0.220 0.000 0.989 30 G CA -0.226 45.086 45.100 0.353 0.000 0.682 30 G HN 0.669 nan 8.290 nan 0.000 0.522 31 H N -0.038 119.100 119.070 0.113 0.000 3.067 31 H HA 0.514 5.071 4.556 0.001 0.000 0.265 31 H C 0.757 176.066 175.328 -0.032 0.000 1.234 31 H CA -0.628 55.438 56.048 0.029 0.000 1.452 31 H CB 0.172 29.974 29.762 0.066 0.000 1.527 31 H HN 0.390 nan 8.280 nan 0.000 0.486 32 L N 5.650 126.613 121.223 -0.434 0.000 2.534 32 L HA 0.024 4.365 4.340 0.001 0.000 0.271 32 L C 0.012 176.675 176.870 -0.344 0.000 1.178 32 L CA 0.445 55.101 54.840 -0.306 0.000 0.907 32 L CB 0.235 42.159 42.059 -0.225 0.000 1.164 32 L HN 0.799 nan 8.230 nan 0.000 0.482 33 L N 3.198 124.346 121.223 -0.124 0.000 2.130 33 L HA 0.205 4.546 4.340 0.001 0.000 0.200 33 L C 0.946 177.784 176.870 -0.053 0.000 1.075 33 L CA 0.864 55.679 54.840 -0.041 0.000 0.768 33 L CB -0.246 41.836 42.059 0.039 0.000 0.933 33 L HN 0.774 nan 8.230 nan 0.000 0.451 34 T N -2.146 112.395 114.554 -0.023 0.000 2.830 34 T HA 0.210 4.561 4.350 0.001 0.000 0.322 34 T C -0.157 174.479 174.700 -0.106 0.000 1.501 34 T CA -0.677 61.391 62.100 -0.054 0.000 1.036 34 T CB 1.628 70.499 68.868 0.005 0.000 1.379 34 T HN -0.021 nan 8.240 nan 0.000 0.493 35 K N 0.859 121.113 120.400 -0.242 0.000 2.314 35 K HA 0.125 4.445 4.320 0.001 0.000 0.198 35 K C 1.149 177.694 176.600 -0.092 0.000 1.045 35 K CA 0.222 56.243 56.287 -0.444 0.000 0.988 35 K CB 0.088 32.217 32.500 -0.618 0.000 0.783 35 K HN 0.571 nan 8.250 nan 0.000 0.484 36 S N 1.874 117.574 115.700 0.000 0.000 2.572 36 S HA 0.083 4.554 4.470 0.001 0.000 0.279 36 S C -1.838 172.888 174.600 0.209 0.000 1.341 36 S CA -1.217 57.030 58.200 0.079 0.000 1.043 36 S CB 0.956 64.186 63.200 0.049 0.000 0.887 36 S HN -0.136 nan 8.310 nan 0.000 0.516 37 P HA 0.033 nan 4.420 nan 0.000 0.223 37 P C 0.334 177.830 177.300 0.327 0.000 1.151 37 P CA 0.520 63.758 63.100 0.230 0.000 0.787 37 P CB -0.088 31.689 31.700 0.128 0.000 0.788 38 S N 0.281 116.097 115.700 0.193 0.000 2.429 38 S HA 0.076 4.546 4.470 0.001 0.000 0.292 38 S C 1.180 175.720 174.600 -0.100 0.000 1.183 38 S CA -0.538 57.704 58.200 0.070 0.000 1.088 38 S CB -0.512 62.698 63.200 0.017 0.000 1.018 38 S HN -0.084 nan 8.310 nan 0.000 0.511 39 L N 6.247 127.374 121.223 -0.160 0.000 2.275 39 L HA -0.004 4.337 4.340 0.001 0.000 0.215 39 L C 1.747 178.431 176.870 -0.310 0.000 1.119 39 L CA 1.703 56.243 54.840 -0.499 0.000 0.790 39 L CB -0.420 41.454 42.059 -0.308 0.000 0.919 39 L HN 0.563 nan 8.230 nan 0.000 0.443 40 N N 0.493 119.101 118.700 -0.153 0.000 2.106 40 N HA -0.097 4.643 4.740 0.001 0.000 0.188 40 N C 1.928 177.375 175.510 -0.105 0.000 1.029 40 N CA 1.559 54.546 53.050 -0.104 0.000 0.848 40 N CB -0.539 37.915 38.487 -0.054 0.000 1.007 40 N HN 0.501 nan 8.380 nan 0.000 0.423 41 A N 1.160 123.926 122.820 -0.090 0.000 1.927 41 A HA -0.139 4.182 4.320 0.001 0.000 0.220 41 A C 2.351 179.879 177.584 -0.094 0.000 1.185 41 A CA 2.289 54.286 52.037 -0.068 0.000 0.639 41 A CB -0.880 18.098 19.000 -0.037 0.000 0.820 41 A HN 0.355 nan 8.150 nan 0.000 0.451 42 A N -0.501 122.210 122.820 -0.183 0.000 1.898 42 A HA -0.124 4.197 4.320 0.001 0.000 0.216 42 A C 2.093 179.592 177.584 -0.143 0.000 1.181 42 A CA 1.787 53.699 52.037 -0.209 0.000 0.620 42 A CB -0.382 18.319 19.000 -0.498 0.000 0.819 42 A HN 0.559 nan 8.150 nan 0.000 0.442 43 K N -0.224 120.087 120.400 -0.148 0.000 2.097 43 K HA -0.090 4.231 4.320 0.001 0.000 0.205 43 K C 2.414 178.984 176.600 -0.051 0.000 1.050 43 K CA 1.284 57.519 56.287 -0.086 0.000 0.938 43 K CB -0.194 32.260 32.500 -0.077 0.000 0.718 43 K HN 0.463 nan 8.250 nan 0.000 0.442 44 S N 1.059 116.728 115.700 -0.052 0.000 2.356 44 S HA -0.176 4.294 4.470 0.001 0.000 0.223 44 S C 1.878 176.467 174.600 -0.020 0.000 1.032 44 S CA 1.218 59.399 58.200 -0.032 0.000 1.005 44 S CB -0.123 63.059 63.200 -0.030 0.000 0.867 44 S HN 0.173 nan 8.310 nan 0.000 0.449 45 E N 0.848 121.036 120.200 -0.021 0.000 2.085 45 E HA -0.110 4.241 4.350 0.001 0.000 0.194 45 E C 2.082 178.691 176.600 0.015 0.000 0.994 45 E CA 0.961 57.360 56.400 -0.001 0.000 0.801 45 E CB -0.706 28.992 29.700 -0.003 0.000 0.743 45 E HN 0.488 nan 8.360 nan 0.000 0.453 46 L N 1.824 123.050 121.223 0.005 0.000 2.046 46 L HA -0.162 4.178 4.340 0.001 0.000 0.208 46 L C 1.498 178.369 176.870 0.002 0.000 1.077 46 L CA 1.907 56.755 54.840 0.014 0.000 0.747 46 L CB -0.613 41.447 42.059 0.001 0.000 0.896 46 L HN -0.080 nan 8.230 nan 0.000 0.432 47 D N -0.340 120.057 120.400 -0.006 0.000 2.149 47 D HA -0.239 4.402 4.640 0.001 0.000 0.198 47 D C 2.146 178.443 176.300 -0.004 0.000 0.990 47 D CA 1.488 55.484 54.000 -0.007 0.000 0.839 47 D CB -0.075 40.719 40.800 -0.010 0.000 0.948 47 D HN 0.429 nan 8.370 nan 0.000 0.460 48 K N 0.517 120.916 120.400 -0.001 0.000 2.148 48 K HA -0.016 4.304 4.320 0.001 0.000 0.204 48 K C 1.903 178.505 176.600 0.004 0.000 1.050 48 K CA 1.169 57.457 56.287 0.001 0.000 0.942 48 K CB 0.025 32.526 32.500 0.003 0.000 0.724 48 K HN 0.027 nan 8.250 nan 0.000 0.446 49 A N 1.120 123.945 122.820 0.007 0.000 1.897 49 A HA -0.051 4.269 4.320 0.001 0.000 0.215 49 A C 1.974 179.544 177.584 -0.023 0.000 1.181 49 A CA 1.085 53.121 52.037 -0.002 0.000 0.620 49 A CB -0.302 18.698 19.000 0.001 0.000 0.821 49 A HN 0.294 nan 8.150 nan 0.000 0.443 50 I N -1.254 119.303 120.570 -0.021 0.000 2.584 50 I HA 0.083 4.254 4.170 0.001 0.000 0.255 50 I C 1.801 177.911 176.117 -0.011 0.000 1.145 50 I CA 1.418 62.706 61.300 -0.020 0.000 1.462 50 I CB -1.503 36.488 38.000 -0.015 0.000 1.102 50 I HN 0.550 nan 8.210 nan 0.000 0.433 51 G N 2.587 111.383 108.800 -0.007 0.000 2.142 51 G HA2 -0.235 3.725 3.960 0.001 0.000 0.225 51 G HA3 -0.235 3.725 3.960 0.001 0.000 0.225 51 G C 0.351 175.249 174.900 -0.004 0.000 1.015 51 G CA 0.405 45.502 45.100 -0.005 0.000 0.716 51 G HN 0.619 nan 8.290 nan 0.000 0.508 52 R N -2.081 118.416 120.500 -0.004 0.000 2.764 52 R HA 0.451 4.792 4.340 0.001 0.000 0.276 52 R C -1.107 175.191 176.300 -0.004 0.000 1.021 52 R CA -0.754 55.344 56.100 -0.004 0.000 0.870 52 R CB 0.041 30.340 30.300 -0.002 0.000 1.293 52 R HN 0.061 nan 8.270 nan 0.000 0.469 53 N N 0.423 119.121 118.700 -0.004 0.000 2.482 53 N HA 0.055 4.796 4.740 0.001 0.000 0.242 53 N C 0.699 176.207 175.510 -0.003 0.000 1.100 53 N CA 0.160 53.208 53.050 -0.005 0.000 0.946 53 N CB 1.159 39.643 38.487 -0.005 0.000 1.227 53 N HN 0.642 nan 8.380 nan 0.000 0.508 54 T N 0.475 115.027 114.554 -0.003 0.000 2.937 54 T HA -0.006 4.344 4.350 0.001 0.000 0.260 54 T C 0.965 175.665 174.700 0.001 0.000 1.051 54 T CA 0.446 62.547 62.100 0.000 0.000 1.141 54 T CB -0.158 68.712 68.868 0.002 0.000 0.879 54 T HN 0.568 nan 8.240 nan 0.000 0.459 55 N N 0.611 119.308 118.700 -0.004 0.000 2.815 55 N HA -0.127 4.614 4.740 0.001 0.000 0.249 55 N C 0.887 176.396 175.510 -0.002 0.000 1.114 55 N CA 1.480 54.527 53.050 -0.005 0.000 0.717 55 N CB -1.549 36.937 38.487 -0.002 0.000 1.074 55 N HN 1.208 nan 8.380 nan 0.000 0.555 56 G N -2.682 106.117 108.800 -0.003 0.000 2.159 56 G HA2 -0.215 3.745 3.960 0.001 0.000 0.256 56 G HA3 -0.215 3.745 3.960 0.001 0.000 0.256 56 G C -0.116 174.802 174.900 0.029 0.000 0.977 56 G CA 0.398 45.502 45.100 0.006 0.000 0.652 56 G HN 1.006 nan 8.290 nan 0.000 0.531 57 V N 1.819 121.748 119.914 0.026 0.000 2.638 57 V HA 0.769 4.890 4.120 0.001 0.000 0.306 57 V C 0.403 176.513 176.094 0.027 0.000 1.052 57 V CA -0.442 61.878 62.300 0.033 0.000 0.885 57 V CB 1.863 33.702 31.823 0.028 0.000 0.999 57 V HN 0.715 nan 8.190 nan 0.000 0.424 58 I N 0.994 121.585 120.570 0.034 0.000 3.108 58 I HA 0.893 5.064 4.170 0.001 0.000 0.312 58 I C 0.259 176.392 176.117 0.027 0.000 1.095 58 I CA -0.645 60.671 61.300 0.026 0.000 1.000 58 I CB 2.514 40.530 38.000 0.026 0.000 1.229 58 I HN 0.647 nan 8.210 nan 0.000 0.454 59 T N -1.224 113.343 114.554 0.021 0.000 2.881 59 T HA 0.303 4.653 4.350 0.001 0.000 0.278 59 T C 0.806 175.521 174.700 0.025 0.000 0.982 59 T CA -0.564 61.549 62.100 0.020 0.000 0.989 59 T CB 1.765 70.642 68.868 0.015 0.000 1.058 59 T HN 0.854 nan 8.240 nan 0.000 0.529 60 K N 0.401 120.815 120.400 0.023 0.000 2.074 60 K HA -0.213 4.107 4.320 0.001 0.000 0.209 60 K C 1.558 178.178 176.600 0.033 0.000 1.048 60 K CA 2.356 58.659 56.287 0.026 0.000 0.926 60 K CB -0.558 31.953 32.500 0.019 0.000 0.713 60 K HN 0.722 nan 8.250 nan 0.000 0.444 61 D N 0.232 120.648 120.400 0.026 0.000 2.104 61 D HA -0.174 4.467 4.640 0.001 0.000 0.194 61 D C 1.759 178.080 176.300 0.034 0.000 0.994 61 D CA 1.548 55.564 54.000 0.027 0.000 0.830 61 D CB 0.007 40.817 40.800 0.016 0.000 0.959 61 D HN 0.334 nan 8.370 nan 0.000 0.452 62 E N 0.041 120.257 120.200 0.027 0.000 2.077 62 E HA -0.161 4.190 4.350 0.001 0.000 0.193 62 E C 2.139 178.755 176.600 0.028 0.000 0.989 62 E CA 0.932 57.344 56.400 0.019 0.000 0.800 62 E CB -0.086 29.621 29.700 0.011 0.000 0.746 62 E HN 0.277 nan 8.360 nan 0.000 0.452 63 A N 1.191 124.037 122.820 0.044 0.000 1.902 63 A HA -0.244 4.076 4.320 0.001 0.000 0.217 63 A C 1.879 179.542 177.584 0.131 0.000 1.181 63 A CA 1.569 53.646 52.037 0.067 0.000 0.623 63 A CB -0.409 18.626 19.000 0.059 0.000 0.818 63 A HN 0.182 nan 8.150 nan 0.000 0.443 64 E N -0.629 119.653 120.200 0.137 0.000 2.208 64 E HA -0.140 4.210 4.350 0.001 0.000 0.193 64 E C 2.034 178.763 176.600 0.215 0.000 0.988 64 E CA 0.948 57.483 56.400 0.225 0.000 0.828 64 E CB -0.063 29.729 29.700 0.153 0.000 0.763 64 E HN 0.597 nan 8.360 nan 0.000 0.478 65 K N 0.982 121.453 120.400 0.120 0.000 2.025 65 K HA -0.102 4.219 4.320 0.001 0.000 0.207 65 K C 2.141 178.801 176.600 0.100 0.000 1.049 65 K CA 0.789 57.128 56.287 0.085 0.000 0.933 65 K CB -0.032 32.490 32.500 0.037 0.000 0.714 65 K HN 0.085 nan 8.250 nan 0.000 0.438 66 L N 0.292 121.554 121.223 0.065 0.000 2.079 66 L HA -0.207 4.133 4.340 0.001 0.000 0.210 66 L C 2.456 179.465 176.870 0.232 0.000 1.081 66 L CA 0.996 55.846 54.840 0.016 0.000 0.752 66 L CB -0.532 41.396 42.059 -0.218 0.000 0.896 66 L HN 0.188 nan 8.230 nan 0.000 0.433 67 F N 1.292 121.329 119.950 0.146 0.000 2.146 67 F HA -0.164 4.364 4.527 0.001 0.000 0.298 67 F C 2.137 178.122 175.800 0.308 0.000 1.096 67 F CA 1.551 59.709 58.000 0.264 0.000 1.275 67 F CB -0.650 38.502 39.000 0.252 0.000 1.008 67 F HN 0.089 nan 8.300 nan 0.000 0.480 68 N N -0.279 118.559 118.700 0.229 0.000 2.104 68 N HA -0.231 4.509 4.740 0.001 0.000 0.190 68 N C 1.815 177.397 175.510 0.121 0.000 1.024 68 N CA 1.515 54.666 53.050 0.167 0.000 0.853 68 N CB -0.194 38.355 38.487 0.103 0.000 1.008 68 N HN 0.448 nan 8.380 nan 0.000 0.424 69 Q N 0.314 120.184 119.800 0.117 0.000 2.050 69 Q HA -0.154 4.187 4.340 0.001 0.000 0.202 69 Q C 1.109 177.165 176.000 0.094 0.000 0.980 69 Q CA 1.156 57.013 55.803 0.089 0.000 0.840 69 Q CB 0.050 28.833 28.738 0.076 0.000 0.898 69 Q HN 0.398 nan 8.270 nan 0.000 0.424 70 D N -0.179 120.314 120.400 0.154 0.000 2.117 70 D HA -0.112 4.529 4.640 0.001 0.000 0.198 70 D C 1.998 178.402 176.300 0.172 0.000 0.982 70 D CA 0.848 54.943 54.000 0.158 0.000 0.828 70 D CB -0.114 40.859 40.800 0.289 0.000 0.967 70 D HN 0.040 nan 8.370 nan 0.000 0.464 71 V N 1.137 121.116 119.914 0.108 0.000 2.295 71 V HA -0.236 3.885 4.120 0.001 0.000 0.246 71 V C 2.165 178.238 176.094 -0.037 0.000 1.049 71 V CA 1.826 64.076 62.300 -0.084 0.000 1.024 71 V CB -0.457 30.970 31.823 -0.660 0.000 0.648 71 V HN 0.086 nan 8.190 nan 0.000 0.447 72 D N 0.309 120.712 120.400 0.004 0.000 2.104 72 D HA -0.159 4.482 4.640 0.001 0.000 0.194 72 D C 2.146 178.447 176.300 0.001 0.000 0.994 72 D CA 1.736 55.744 54.000 0.014 0.000 0.830 72 D CB -0.211 40.612 40.800 0.039 0.000 0.959 72 D HN 0.361 nan 8.370 nan 0.000 0.452 73 A N 0.476 123.303 122.820 0.011 0.000 1.933 73 A HA 0.016 4.337 4.320 0.001 0.000 0.218 73 A C 2.361 179.934 177.584 -0.019 0.000 1.175 73 A CA 2.335 54.369 52.037 -0.005 0.000 0.628 73 A CB -0.997 18.002 19.000 -0.003 0.000 0.814 73 A HN 0.312 nan 8.150 nan 0.000 0.444 74 A N -0.373 122.448 122.820 0.001 0.000 1.865 74 A HA -0.069 4.251 4.320 0.001 0.000 0.217 74 A C 2.239 179.799 177.584 -0.041 0.000 1.191 74 A CA 2.015 54.056 52.037 0.007 0.000 0.623 74 A CB -1.165 17.895 19.000 0.100 0.000 0.826 74 A HN 0.457 nan 8.150 nan 0.000 0.444 75 V N -0.050 119.830 119.914 -0.057 0.000 2.287 75 V HA -0.320 3.801 4.120 0.001 0.000 0.248 75 V C 2.666 178.668 176.094 -0.154 0.000 1.053 75 V CA 2.494 64.719 62.300 -0.124 0.000 1.027 75 V CB -0.901 30.865 31.823 -0.094 0.000 0.646 75 V HN 0.541 nan 8.190 nan 0.000 0.447 76 R N 0.242 120.687 120.500 -0.091 0.000 2.115 76 R HA -0.049 4.292 4.340 0.001 0.000 0.230 76 R C 2.475 178.726 176.300 -0.081 0.000 1.111 76 R CA 1.302 57.354 56.100 -0.081 0.000 0.976 76 R CB -0.859 29.413 30.300 -0.048 0.000 0.870 76 R HN 0.592 nan 8.270 nan 0.000 0.445 77 G N 1.087 109.846 108.800 -0.069 0.000 2.421 77 G HA2 -0.250 3.711 3.960 0.001 0.000 0.216 77 G HA3 -0.250 3.711 3.960 0.001 0.000 0.216 77 G C 1.430 176.283 174.900 -0.079 0.000 1.171 77 G CA 0.699 45.763 45.100 -0.061 0.000 0.775 77 G HN 0.163 nan 8.290 nan 0.000 0.543 78 I N 0.604 121.105 120.570 -0.116 0.000 2.118 78 I HA -0.215 3.955 4.170 0.001 0.000 0.241 78 I C 2.507 178.525 176.117 -0.165 0.000 1.070 78 I CA 1.052 62.263 61.300 -0.149 0.000 1.327 78 I CB -0.179 37.655 38.000 -0.277 0.000 1.034 78 I HN 0.113 nan 8.210 nan 0.000 0.405 79 L N 0.218 121.309 121.223 -0.220 0.000 2.549 79 L HA -0.121 4.220 4.340 0.001 0.000 0.229 79 L C 1.774 178.595 176.870 -0.080 0.000 1.158 79 L CA 0.915 55.656 54.840 -0.165 0.000 0.842 79 L CB -0.534 41.420 42.059 -0.176 0.000 0.952 79 L HN 0.272 nan 8.230 nan 0.000 0.452 80 R N -1.516 118.945 120.500 -0.065 0.000 2.508 80 R HA 0.180 4.521 4.340 0.001 0.000 0.300 80 R C 0.322 176.607 176.300 -0.025 0.000 0.970 80 R CA -0.244 55.834 56.100 -0.037 0.000 1.102 80 R CB -0.017 30.264 30.300 -0.031 0.000 1.246 80 R HN 0.081 nan 8.270 nan 0.000 0.539 81 N N 1.062 119.745 118.700 -0.027 0.000 2.438 81 N HA 0.215 4.956 4.740 0.001 0.000 0.282 81 N C 0.323 175.835 175.510 0.003 0.000 1.037 81 N CA -0.028 53.016 53.050 -0.010 0.000 0.942 81 N CB 1.882 40.364 38.487 -0.008 0.000 1.136 81 N HN 0.118 nan 8.380 nan 0.000 0.481 82 A N 4.057 126.882 122.820 0.009 0.000 2.067 82 A HA -0.017 4.303 4.320 0.001 0.000 0.217 82 A C 1.907 179.507 177.584 0.026 0.000 1.156 82 A CA 0.894 52.941 52.037 0.016 0.000 0.683 82 A CB -0.022 18.985 19.000 0.012 0.000 0.808 82 A HN 0.566 nan 8.150 nan 0.000 0.455 83 K N 0.149 120.565 120.400 0.028 0.000 2.031 83 K HA 0.082 4.403 4.320 0.001 0.000 0.205 83 K C 1.841 178.473 176.600 0.054 0.000 1.049 83 K CA 1.104 57.413 56.287 0.037 0.000 0.939 83 K CB -0.677 31.845 32.500 0.037 0.000 0.717 83 K HN 0.537 nan 8.250 nan 0.000 0.438 84 L N 0.695 121.951 121.223 0.055 0.000 2.044 84 L HA -0.073 4.268 4.340 0.001 0.000 0.205 84 L C 2.597 179.531 176.870 0.107 0.000 1.075 84 L CA 1.071 55.958 54.840 0.078 0.000 0.747 84 L CB -0.439 41.650 42.059 0.050 0.000 0.903 84 L HN 0.178 nan 8.230 nan 0.000 0.435 85 K N 0.353 120.793 120.400 0.068 0.000 2.113 85 K HA -0.180 4.141 4.320 0.001 0.000 0.208 85 K C -0.564 176.126 176.600 0.150 0.000 1.047 85 K CA 1.630 57.968 56.287 0.086 0.000 0.928 85 K CB -0.692 31.828 32.500 0.033 0.000 0.716 85 K HN 0.246 nan 8.250 nan 0.000 0.446 86 P HA -0.059 nan 4.420 nan 0.000 0.220 86 P C 1.467 178.838 177.300 0.120 0.000 1.152 86 P CA 0.731 63.893 63.100 0.102 0.000 0.812 86 P CB 0.050 31.791 31.700 0.068 0.000 0.792 87 V N -0.819 119.178 119.914 0.138 0.000 2.307 87 V HA -0.266 3.855 4.120 0.001 0.000 0.245 87 V C 2.452 178.646 176.094 0.167 0.000 1.045 87 V CA 1.705 64.095 62.300 0.150 0.000 1.024 87 V CB -1.530 30.395 31.823 0.170 0.000 0.651 87 V HN -0.024 nan 8.190 nan 0.000 0.449 88 Y N 1.726 122.070 120.300 0.073 0.000 2.081 88 Y HA -0.317 4.233 4.550 -0.001 0.000 0.280 88 Y C 2.388 178.314 175.900 0.043 0.000 1.163 88 Y CA 2.299 60.431 58.100 0.052 0.000 1.135 88 Y CB -0.426 38.054 38.460 0.034 0.000 0.970 88 Y HN 0.320 nan 8.280 nan 0.000 0.498 89 D N -0.961 119.552 120.400 0.188 0.000 2.263 89 D HA -0.149 4.492 4.640 0.001 0.000 0.208 89 D C 2.351 178.656 176.300 0.008 0.000 0.971 89 D CA 1.460 55.515 54.000 0.092 0.000 0.867 89 D CB -0.454 40.428 40.800 0.138 0.000 0.929 89 D HN 0.481 nan 8.370 nan 0.000 0.492 90 S N -0.644 115.073 115.700 0.028 0.000 2.527 90 S HA 0.021 4.492 4.470 0.001 0.000 0.222 90 S C 0.980 175.595 174.600 0.025 0.000 0.985 90 S CA -0.167 58.056 58.200 0.037 0.000 0.921 90 S CB -0.123 63.117 63.200 0.067 0.000 0.772 90 S HN 0.091 nan 8.310 nan 0.000 0.529 91 L N 2.900 124.094 121.223 -0.048 0.000 2.439 91 L HA 0.363 4.703 4.340 0.001 0.000 0.261 91 L C 0.669 177.452 176.870 -0.144 0.000 1.153 91 L CA -0.846 53.949 54.840 -0.075 0.000 0.808 91 L CB 0.471 42.430 42.059 -0.167 0.000 1.126 91 L HN 0.417 nan 8.230 nan 0.000 0.460 92 D N 0.985 121.301 120.400 -0.141 0.000 2.433 92 D HA 0.127 4.768 4.640 0.001 0.000 0.255 92 D C 0.702 176.869 176.300 -0.222 0.000 1.226 92 D CA -0.246 53.661 54.000 -0.155 0.000 1.015 92 D CB 1.396 42.103 40.800 -0.156 0.000 1.091 92 D HN 0.548 nan 8.370 nan 0.000 0.527 93 A N 0.260 122.974 122.820 -0.177 0.000 1.972 93 A HA -0.072 4.248 4.320 0.001 0.000 0.219 93 A C 2.322 179.775 177.584 -0.218 0.000 1.169 93 A CA 1.128 53.069 52.037 -0.160 0.000 0.635 93 A CB -0.774 18.191 19.000 -0.059 0.000 0.810 93 A HN 0.407 nan 8.150 nan 0.000 0.446 94 V N -0.120 119.595 119.914 -0.333 0.000 2.379 94 V HA -0.216 3.904 4.120 0.001 0.000 0.245 94 V C 2.592 178.317 176.094 -0.616 0.000 1.044 94 V CA 2.069 64.011 62.300 -0.596 0.000 1.036 94 V CB -0.748 30.597 31.823 -0.797 0.000 0.664 94 V HN 0.534 nan 8.190 nan 0.000 0.453 95 R N -0.241 119.934 120.500 -0.542 0.000 2.092 95 R HA -0.084 4.256 4.340 0.001 0.000 0.231 95 R C 2.515 178.449 176.300 -0.609 0.000 1.119 95 R CA 1.180 56.902 56.100 -0.630 0.000 0.970 95 R CB -0.342 29.643 30.300 -0.525 0.000 0.864 95 R HN 0.442 nan 8.270 nan 0.000 0.440 96 R N 0.490 120.730 120.500 -0.433 0.000 2.091 96 R HA -0.117 4.224 4.340 0.001 0.000 0.238 96 R C 2.366 178.548 176.300 -0.196 0.000 1.136 96 R CA 1.473 57.352 56.100 -0.368 0.000 0.959 96 R CB -0.405 29.629 30.300 -0.443 0.000 0.856 96 R HN 0.223 nan 8.270 nan 0.000 0.437 97 A N 1.159 123.855 122.820 -0.207 0.000 1.908 97 A HA -0.172 4.149 4.320 0.001 0.000 0.218 97 A C 2.367 179.844 177.584 -0.178 0.000 1.181 97 A CA 1.813 53.785 52.037 -0.108 0.000 0.627 97 A CB -0.670 18.330 19.000 -0.000 0.000 0.818 97 A HN 0.428 nan 8.150 nan 0.000 0.445 98 A N -0.684 121.901 122.820 -0.391 0.000 1.902 98 A HA -0.048 4.273 4.320 0.001 0.000 0.217 98 A C 2.127 179.536 177.584 -0.293 0.000 1.181 98 A CA 1.784 53.564 52.037 -0.429 0.000 0.623 98 A CB -0.577 17.900 19.000 -0.872 0.000 0.818 98 A HN 0.647 nan 8.150 nan 0.000 0.443 99 L N 0.041 121.050 121.223 -0.356 0.000 2.027 99 L HA -0.082 4.258 4.340 0.001 0.000 0.206 99 L C 2.245 179.140 176.870 0.042 0.000 1.074 99 L CA 1.691 56.531 54.840 0.000 0.000 0.745 99 L CB -0.504 41.614 42.059 0.099 0.000 0.898 99 L HN 0.447 nan 8.230 nan 0.000 0.433 100 I N -0.314 120.276 120.570 0.033 0.000 2.226 100 I HA -0.320 3.851 4.170 0.001 0.000 0.245 100 I C 2.395 178.540 176.117 0.047 0.000 1.100 100 I CA 1.444 62.770 61.300 0.043 0.000 1.374 100 I CB -0.659 37.352 38.000 0.019 0.000 1.057 100 I HN 0.443 nan 8.210 nan 0.000 0.413 101 N N 1.355 120.059 118.700 0.006 0.000 2.061 101 N HA -0.214 4.526 4.740 0.001 0.000 0.193 101 N C 1.933 177.507 175.510 0.107 0.000 1.030 101 N CA 1.880 54.951 53.050 0.035 0.000 0.856 101 N CB -0.091 38.429 38.487 0.055 0.000 1.023 101 N HN 0.315 nan 8.380 nan 0.000 0.424 102 M N -0.228 119.395 119.600 0.039 0.000 2.156 102 M HA -0.092 4.389 4.480 0.001 0.000 0.264 102 M C 2.232 178.499 176.300 -0.054 0.000 1.067 102 M CA 0.822 56.066 55.300 -0.094 0.000 1.131 102 M CB -0.093 32.346 32.600 -0.268 0.000 1.368 102 M HN -0.074 nan 8.290 nan 0.000 0.416 103 V N 0.015 119.936 119.914 0.010 0.000 2.343 103 V HA -0.271 3.849 4.120 0.001 0.000 0.247 103 V C 2.129 178.279 176.094 0.093 0.000 1.051 103 V CA 1.865 64.182 62.300 0.029 0.000 1.036 103 V CB -0.754 31.086 31.823 0.028 0.000 0.654 103 V HN 0.378 nan 8.190 nan 0.000 0.451 104 F N 0.565 120.506 119.950 -0.015 0.000 2.171 104 F HA -0.220 4.307 4.527 0.000 0.000 0.300 104 F C 2.548 178.369 175.800 0.036 0.000 1.090 104 F CA 2.297 60.306 58.000 0.016 0.000 1.293 104 F CB -0.099 38.924 39.000 0.039 0.000 1.013 104 F HN 0.150 nan 8.300 nan 0.000 0.486 105 Q N 0.107 120.121 119.800 0.356 0.000 2.096 105 Q HA -0.139 4.201 4.340 0.001 0.000 0.197 105 Q C 1.923 177.984 176.000 0.101 0.000 0.964 105 Q CA 1.751 57.709 55.803 0.258 0.000 0.838 105 Q CB -0.050 28.860 28.738 0.287 0.000 0.906 105 Q HN 0.624 nan 8.270 nan 0.000 0.444 106 M N -2.577 117.041 119.600 0.030 0.000 2.306 106 M HA 0.418 4.899 4.480 0.001 0.000 0.292 106 M C 0.345 176.642 176.300 -0.004 0.000 1.018 106 M CA 0.503 55.807 55.300 0.007 0.000 1.007 106 M CB 1.491 34.072 32.600 -0.033 0.000 1.510 106 M HN 0.082 nan 8.290 nan 0.000 0.537 107 G N 1.723 110.511 108.800 -0.019 0.000 2.705 107 G HA2 -0.171 3.789 3.960 0.001 0.000 0.686 107 G HA3 -0.171 3.789 3.960 0.001 0.000 0.686 107 G C -0.227 174.667 174.900 -0.010 0.000 1.285 107 G CA -0.094 44.992 45.100 -0.024 0.000 0.800 107 G HN 0.515 nan 8.290 nan 0.000 0.611 108 E N -0.133 120.061 120.200 -0.011 0.000 2.130 108 E HA -0.222 4.128 4.350 0.001 0.000 0.196 108 E C 2.777 179.386 176.600 0.015 0.000 0.998 108 E CA 2.309 58.709 56.400 -0.001 0.000 0.806 108 E CB -0.127 29.567 29.700 -0.009 0.000 0.738 108 E HN 0.781 nan 8.360 nan 0.000 0.459 109 T N -1.101 113.460 114.554 0.013 0.000 2.614 109 T HA -0.136 4.214 4.350 0.001 0.000 0.263 109 T C 2.101 176.830 174.700 0.049 0.000 1.055 109 T CA 1.109 63.224 62.100 0.023 0.000 1.162 109 T CB -1.126 67.750 68.868 0.013 0.000 0.863 109 T HN 0.260 nan 8.240 nan 0.000 0.414 110 G N 1.032 109.865 108.800 0.055 0.000 2.442 110 G HA2 -0.149 3.812 3.960 0.001 0.000 0.219 110 G HA3 -0.149 3.812 3.960 0.001 0.000 0.219 110 G C 1.687 176.694 174.900 0.179 0.000 1.141 110 G CA 1.047 46.209 45.100 0.104 0.000 0.763 110 G HN 0.483 nan 8.290 nan 0.000 0.554 111 V N 1.470 121.437 119.914 0.089 0.000 2.379 111 V HA -0.055 4.065 4.120 0.001 0.000 0.245 111 V C 3.301 179.490 176.094 0.159 0.000 1.044 111 V CA 1.631 63.978 62.300 0.079 0.000 1.036 111 V CB -0.928 30.873 31.823 -0.037 0.000 0.664 111 V HN 0.469 nan 8.190 nan 0.000 0.453 112 A N 1.123 124.001 122.820 0.098 0.000 1.940 112 A HA -0.244 4.077 4.320 0.001 0.000 0.221 112 A C 2.281 179.922 177.584 0.094 0.000 1.190 112 A CA 2.209 54.293 52.037 0.079 0.000 0.647 112 A CB -1.305 17.723 19.000 0.047 0.000 0.821 112 A HN 0.603 nan 8.150 nan 0.000 0.457 113 G N -2.639 106.222 108.800 0.103 0.000 2.708 113 G HA2 0.109 4.070 3.960 0.001 0.000 0.210 113 G HA3 0.109 4.070 3.960 0.001 0.000 0.210 113 G C 0.442 175.296 174.900 -0.076 0.000 1.141 113 G CA 0.220 45.326 45.100 0.010 0.000 0.788 113 G HN 0.400 nan 8.290 nan 0.000 0.531 114 F N 1.162 121.093 119.950 -0.031 0.000 2.916 114 F HA 0.231 4.758 4.527 -0.000 0.000 0.294 114 F C 2.029 177.809 175.800 -0.033 0.000 1.189 114 F CA -0.384 57.594 58.000 -0.036 0.000 1.369 114 F CB -0.043 38.916 39.000 -0.069 0.000 0.961 114 F HN -0.055 nan 8.300 nan 0.000 0.508 115 T N -0.407 114.193 114.554 0.076 0.000 2.665 115 T HA -0.248 4.102 4.350 0.001 0.000 0.268 115 T C 1.963 176.681 174.700 0.029 0.000 1.035 115 T CA 1.927 64.054 62.100 0.045 0.000 1.151 115 T CB -0.137 68.738 68.868 0.012 0.000 0.862 115 T HN 0.313 nan 8.240 nan 0.000 0.438 116 N N 1.726 120.429 118.700 0.007 0.000 2.058 116 N HA -0.081 4.659 4.740 0.001 0.000 0.191 116 N C 2.210 177.726 175.510 0.011 0.000 1.037 116 N CA 1.653 54.701 53.050 -0.003 0.000 0.848 116 N CB -0.835 37.638 38.487 -0.022 0.000 1.021 116 N HN 0.462 nan 8.380 nan 0.000 0.422 117 S N 2.040 117.768 115.700 0.048 0.000 2.348 117 S HA -0.000 4.471 4.470 0.001 0.000 0.221 117 S C 2.215 176.808 174.600 -0.011 0.000 1.033 117 S CA 0.663 58.882 58.200 0.031 0.000 1.010 117 S CB -0.775 62.473 63.200 0.080 0.000 0.891 117 S HN 0.195 nan 8.310 nan 0.000 0.442 118 L N 1.009 122.243 121.223 0.018 0.000 2.129 118 L HA -0.149 4.192 4.340 0.001 0.000 0.212 118 L C 2.998 179.875 176.870 0.013 0.000 1.087 118 L CA 1.362 56.210 54.840 0.012 0.000 0.757 118 L CB -0.467 41.628 42.059 0.061 0.000 0.896 118 L HN 0.312 nan 8.230 nan 0.000 0.434 119 R N -0.025 120.477 120.500 0.004 0.000 2.073 119 R HA -0.156 4.185 4.340 0.001 0.000 0.234 119 R C 2.390 178.664 176.300 -0.044 0.000 1.134 119 R CA 1.522 57.616 56.100 -0.011 0.000 0.952 119 R CB -0.137 30.154 30.300 -0.015 0.000 0.850 119 R HN 0.278 nan 8.270 nan 0.000 0.433 120 M N -0.384 119.182 119.600 -0.057 0.000 2.149 120 M HA -0.131 4.350 4.480 0.001 0.000 0.261 120 M C 2.397 178.602 176.300 -0.158 0.000 1.064 120 M CA 1.874 57.111 55.300 -0.105 0.000 1.102 120 M CB -0.225 32.322 32.600 -0.087 0.000 1.369 120 M HN 0.214 nan 8.290 nan 0.000 0.408 121 A N -0.341 122.430 122.820 -0.080 0.000 1.933 121 A HA -0.215 4.105 4.320 0.001 0.000 0.218 121 A C 2.073 179.663 177.584 0.010 0.000 1.175 121 A CA 1.691 53.738 52.037 0.017 0.000 0.628 121 A CB -0.702 18.341 19.000 0.071 0.000 0.814 121 A HN 0.559 nan 8.150 nan 0.000 0.444 122 Q N -0.887 118.913 119.800 -0.000 0.000 2.119 122 Q HA -0.175 4.166 4.340 0.001 0.000 0.201 122 Q C 2.029 177.986 176.000 -0.072 0.000 0.972 122 Q CA 1.464 57.273 55.803 0.010 0.000 0.847 122 Q CB -0.087 28.658 28.738 0.012 0.000 0.903 122 Q HN 0.775 nan 8.270 nan 0.000 0.433 123 Q N -0.131 119.582 119.800 -0.146 0.000 2.488 123 Q HA -0.072 4.269 4.340 0.001 0.000 0.211 123 Q C -0.292 175.492 176.000 -0.359 0.000 0.967 123 Q CA 0.539 56.222 55.803 -0.200 0.000 0.926 123 Q CB 0.365 28.999 28.738 -0.173 0.000 0.992 123 Q HN 0.192 nan 8.270 nan 0.000 0.506 124 K N -0.683 119.320 120.400 -0.663 0.000 3.391 124 K HA -0.209 4.112 4.320 0.001 0.000 0.307 124 K C -0.484 175.161 176.600 -1.592 0.000 1.304 124 K CA 1.109 56.565 56.287 -1.385 0.000 0.904 124 K CB -1.839 30.307 32.500 -0.590 0.000 1.293 124 K HN 0.410 nan 8.250 nan 0.000 0.470 125 R N 0.113 120.062 120.500 -0.919 0.000 4.518 125 R HA 0.182 4.522 4.340 0.001 0.000 0.243 125 R C 0.721 176.852 176.300 -0.282 0.000 1.720 125 R CA -0.456 55.345 56.100 -0.497 0.000 1.526 125 R CB -0.768 29.374 30.300 -0.262 0.000 1.425 125 R HN 0.224 nan 8.270 nan 0.000 0.787 126 W N 0.974 122.279 121.300 0.008 0.000 2.257 126 W HA -0.302 4.359 4.660 0.002 0.000 0.325 126 W C 0.806 177.330 176.519 0.007 0.000 1.296 126 W CA 1.331 58.687 57.345 0.017 0.000 1.297 126 W CB -0.321 29.158 29.460 0.031 0.000 1.131 126 W HN 0.359 nan 8.180 nan 0.000 0.492 127 D N -0.513 119.983 120.400 0.161 0.000 2.120 127 D HA -0.113 4.527 4.640 0.001 0.000 0.202 127 D C 1.782 178.113 176.300 0.051 0.000 0.972 127 D CA 1.491 55.552 54.000 0.101 0.000 0.837 127 D CB -0.629 40.222 40.800 0.085 0.000 0.989 127 D HN 0.180 nan 8.370 nan 0.000 0.469 128 E N 0.337 120.546 120.200 0.014 0.000 2.051 128 E HA -0.133 4.218 4.350 0.001 0.000 0.192 128 E C 2.056 178.653 176.600 -0.005 0.000 0.991 128 E CA 1.254 57.648 56.400 -0.010 0.000 0.799 128 E CB -0.094 29.581 29.700 -0.041 0.000 0.748 128 E HN 0.231 nan 8.360 nan 0.000 0.449 129 A N 0.779 123.597 122.820 -0.003 0.000 1.930 129 A HA -0.082 4.239 4.320 0.001 0.000 0.217 129 A C 2.315 179.910 177.584 0.018 0.000 1.175 129 A CA 1.627 53.661 52.037 -0.005 0.000 0.627 129 A CB -0.662 18.324 19.000 -0.024 0.000 0.815 129 A HN 0.324 nan 8.150 nan 0.000 0.443 130 A N -0.614 122.235 122.820 0.049 0.000 1.902 130 A HA 0.003 4.324 4.320 0.001 0.000 0.217 130 A C 2.222 179.819 177.584 0.021 0.000 1.181 130 A CA 1.769 53.841 52.037 0.058 0.000 0.623 130 A CB -0.855 18.202 19.000 0.095 0.000 0.818 130 A HN 0.362 nan 8.150 nan 0.000 0.443 131 V N 1.202 121.118 119.914 0.004 0.000 2.358 131 V HA -0.229 3.892 4.120 0.001 0.000 0.246 131 V C 2.524 178.595 176.094 -0.038 0.000 1.047 131 V CA 2.034 64.314 62.300 -0.034 0.000 1.035 131 V CB -0.875 30.933 31.823 -0.025 0.000 0.658 131 V HN 0.768 nan 8.190 nan 0.000 0.452 132 N N 0.817 119.514 118.700 -0.005 0.000 2.166 132 N HA -0.158 4.582 4.740 0.001 0.000 0.186 132 N C 1.805 177.355 175.510 0.065 0.000 1.019 132 N CA 1.661 54.716 53.050 0.008 0.000 0.856 132 N CB 0.008 38.502 38.487 0.013 0.000 0.993 132 N HN 0.442 nan 8.380 nan 0.000 0.426 133 A N 0.651 123.554 122.820 0.138 0.000 2.067 133 A HA 0.114 4.435 4.320 0.001 0.000 0.219 133 A C 2.306 180.081 177.584 0.318 0.000 1.158 133 A CA 1.415 53.677 52.037 0.375 0.000 0.661 133 A CB -0.628 18.607 19.000 0.392 0.000 0.801 133 A HN 0.455 nan 8.150 nan 0.000 0.452 134 A N -0.047 122.754 122.820 -0.032 0.000 2.067 134 A HA -0.051 4.270 4.320 0.001 0.000 0.219 134 A C 1.337 178.727 177.584 -0.323 0.000 1.158 134 A CA 0.858 52.600 52.037 -0.491 0.000 0.661 134 A CB -0.240 18.347 19.000 -0.688 0.000 0.801 134 A HN 0.443 nan 8.150 nan 0.000 0.452 135 K N 1.806 122.151 120.400 -0.091 0.000 2.502 135 K HA 0.222 4.543 4.320 0.001 0.000 0.244 135 K C -0.588 176.034 176.600 0.038 0.000 1.249 135 K CA 0.294 56.562 56.287 -0.033 0.000 1.193 135 K CB -0.276 32.200 32.500 -0.040 0.000 1.674 135 K HN 0.491 nan 8.250 nan 0.000 0.302 136 S N -0.860 114.921 115.700 0.135 0.000 2.550 136 S HA 0.273 4.743 4.470 0.001 0.000 0.270 136 S C 0.594 175.358 174.600 0.274 0.000 1.145 136 S CA -1.129 57.198 58.200 0.211 0.000 0.852 136 S CB 2.281 65.757 63.200 0.460 0.000 1.119 136 S HN 0.517 nan 8.310 nan 0.000 0.465 137 R N 0.180 120.815 120.500 0.226 0.000 2.105 137 R HA -0.127 4.214 4.340 0.001 0.000 0.239 137 R C 1.794 178.273 176.300 0.298 0.000 1.135 137 R CA 2.044 58.272 56.100 0.213 0.000 0.967 137 R CB -0.462 29.943 30.300 0.176 0.000 0.861 137 R HN 0.806 nan 8.270 nan 0.000 0.442 138 W N 0.732 122.171 121.300 0.230 0.000 2.315 138 W HA -0.320 4.341 4.660 0.002 0.000 0.323 138 W C 1.887 178.547 176.519 0.236 0.000 1.233 138 W CA 1.944 59.443 57.345 0.256 0.000 1.267 138 W CB -1.130 28.575 29.460 0.409 0.000 1.160 138 W HN 0.204 nan 8.180 nan 0.000 0.474 139 Y N 1.629 121.889 120.300 -0.067 0.000 2.224 139 Y HA -0.227 4.323 4.550 0.001 0.000 0.289 139 Y C 2.169 177.959 175.900 -0.182 0.000 1.146 139 Y CA 2.706 60.582 58.100 -0.372 0.000 1.182 139 Y CB -0.930 37.415 38.460 -0.191 0.000 0.983 139 Y HN 0.058 nan 8.280 nan 0.000 0.524 140 N N -0.506 118.265 118.700 0.117 0.000 2.244 140 N HA -0.180 4.560 4.740 0.001 0.000 0.183 140 N C 1.666 177.133 175.510 -0.071 0.000 1.016 140 N CA 1.309 54.374 53.050 0.025 0.000 0.866 140 N CB -0.081 38.472 38.487 0.110 0.000 0.980 140 N HN 0.360 nan 8.380 nan 0.000 0.430 141 Q N -0.431 119.349 119.800 -0.033 0.000 2.137 141 Q HA 0.034 4.375 4.340 0.001 0.000 0.198 141 Q C 0.497 176.441 176.000 -0.093 0.000 0.960 141 Q CA 1.117 56.901 55.803 -0.032 0.000 0.847 141 Q CB 0.030 28.793 28.738 0.041 0.000 0.915 141 Q HN 0.448 nan 8.270 nan 0.000 0.448 142 T N -1.935 112.512 114.554 -0.180 0.000 3.504 142 T HA 0.257 4.608 4.350 0.001 0.000 0.286 142 T C -2.162 172.297 174.700 -0.402 0.000 1.530 142 T CA -1.462 60.516 62.100 -0.204 0.000 1.652 142 T CB 1.317 70.137 68.868 -0.080 0.000 0.895 142 T HN -0.074 nan 8.240 nan 0.000 0.674 143 P HA -0.145 nan 4.420 nan 0.000 0.215 143 P C 1.055 178.051 177.300 -0.506 0.000 1.153 143 P CA 1.250 63.873 63.100 -0.794 0.000 0.853 143 P CB 0.217 31.512 31.700 -0.676 0.000 0.788 144 N N -0.260 118.262 118.700 -0.297 0.000 2.120 144 N HA -0.125 4.616 4.740 0.001 0.000 0.188 144 N C 2.052 177.466 175.510 -0.160 0.000 1.024 144 N CA 0.914 53.848 53.050 -0.192 0.000 0.852 144 N CB -0.873 37.537 38.487 -0.130 0.000 1.003 144 N HN 0.205 nan 8.380 nan 0.000 0.424 145 R N 0.739 121.156 120.500 -0.138 0.000 2.066 145 R HA 0.038 4.379 4.340 0.001 0.000 0.232 145 R C 1.986 178.247 176.300 -0.064 0.000 1.131 145 R CA 1.218 57.295 56.100 -0.039 0.000 0.955 145 R CB -0.287 30.048 30.300 0.059 0.000 0.851 145 R HN 0.171 nan 8.270 nan 0.000 0.432 146 A N 1.523 124.158 122.820 -0.308 0.000 1.927 146 A HA -0.251 4.069 4.320 0.001 0.000 0.220 146 A C 2.061 179.522 177.584 -0.206 0.000 1.185 146 A CA 1.954 53.622 52.037 -0.614 0.000 0.639 146 A CB -0.452 17.820 19.000 -1.213 0.000 0.820 146 A HN 0.362 nan 8.150 nan 0.000 0.451 147 K N -0.775 119.539 120.400 -0.143 0.000 2.032 147 K HA -0.157 4.163 4.320 0.001 0.000 0.209 147 K C 2.327 178.933 176.600 0.010 0.000 1.048 147 K CA 1.699 57.985 56.287 -0.001 0.000 0.927 147 K CB -0.212 32.272 32.500 -0.028 0.000 0.712 147 K HN 0.462 nan 8.250 nan 0.000 0.441 148 R N 0.277 120.749 120.500 -0.046 0.000 2.096 148 R HA -0.096 4.245 4.340 0.001 0.000 0.235 148 R C 2.267 178.649 176.300 0.137 0.000 1.127 148 R CA 1.263 57.306 56.100 -0.095 0.000 0.968 148 R CB -0.408 29.642 30.300 -0.416 0.000 0.861 148 R HN 0.042 nan 8.270 nan 0.000 0.440 149 V N 1.251 121.320 119.914 0.258 0.000 2.379 149 V HA -0.173 3.948 4.120 0.001 0.000 0.245 149 V C 2.225 178.566 176.094 0.411 0.000 1.044 149 V CA 1.492 64.030 62.300 0.397 0.000 1.036 149 V CB -0.321 31.825 31.823 0.538 0.000 0.664 149 V HN 0.217 nan 8.190 nan 0.000 0.453 150 I N 0.039 120.834 120.570 0.375 0.000 2.315 150 I HA -0.210 3.960 4.170 0.001 0.000 0.248 150 I C 2.512 178.777 176.117 0.247 0.000 1.117 150 I CA 1.612 63.119 61.300 0.346 0.000 1.404 150 I CB -0.502 37.643 38.000 0.241 0.000 1.071 150 I HN 0.283 nan 8.210 nan 0.000 0.419 151 T N -0.173 114.479 114.554 0.162 0.000 2.821 151 T HA -0.151 4.199 4.350 0.001 0.000 0.267 151 T C 1.911 176.651 174.700 0.068 0.000 1.046 151 T CA 1.954 64.112 62.100 0.097 0.000 1.139 151 T CB -0.258 68.640 68.868 0.050 0.000 0.871 151 T HN 0.360 nan 8.240 nan 0.000 0.454 152 T N 1.493 116.100 114.554 0.088 0.000 2.821 152 T HA -0.001 4.349 4.350 0.001 0.000 0.267 152 T C 1.530 176.138 174.700 -0.152 0.000 1.046 152 T CA 0.710 62.775 62.100 -0.058 0.000 1.139 152 T CB -0.411 68.447 68.868 -0.018 0.000 0.871 152 T HN 0.221 nan 8.240 nan 0.000 0.454 153 F N 1.682 121.574 119.950 -0.095 0.000 2.134 153 F HA 0.053 4.580 4.527 0.000 0.000 0.299 153 F C 2.541 178.208 175.800 -0.222 0.000 1.097 153 F CA 0.901 58.824 58.000 -0.129 0.000 1.264 153 F CB -0.212 38.804 39.000 0.026 0.000 1.001 153 F HN -0.046 nan 8.300 nan 0.000 0.479 154 R N -0.435 120.164 120.500 0.164 0.000 2.062 154 R HA -0.118 4.222 4.340 0.001 0.000 0.229 154 R C 2.286 178.456 176.300 -0.217 0.000 1.128 154 R CA 1.964 58.108 56.100 0.074 0.000 0.960 154 R CB -0.504 29.886 30.300 0.149 0.000 0.855 154 R HN 0.400 nan 8.270 nan 0.000 0.432 155 T N -3.519 110.925 114.554 -0.182 0.000 2.942 155 T HA 0.107 4.457 4.350 0.001 0.000 0.265 155 T C 1.450 175.926 174.700 -0.373 0.000 1.062 155 T CA 0.927 62.889 62.100 -0.230 0.000 1.139 155 T CB 0.050 68.845 68.868 -0.122 0.000 0.883 155 T HN 0.448 nan 8.240 nan 0.000 0.468 156 G N 1.445 109.984 108.800 -0.436 0.000 2.143 156 G HA2 -0.207 3.754 3.960 0.001 0.000 0.249 156 G HA3 -0.207 3.754 3.960 0.001 0.000 0.249 156 G C 0.267 174.903 174.900 -0.440 0.000 0.981 156 G CA 0.754 45.558 45.100 -0.495 0.000 0.665 156 G HN 1.249 nan 8.290 nan 0.000 0.528 157 T N -4.222 110.106 114.554 -0.376 0.000 2.910 157 T HA 0.595 4.946 4.350 0.001 0.000 0.287 157 T C 0.364 174.860 174.700 -0.342 0.000 1.050 157 T CA -0.478 61.435 62.100 -0.310 0.000 1.011 157 T CB 1.480 70.282 68.868 -0.110 0.000 1.195 157 T HN 0.313 nan 8.240 nan 0.000 0.540 158 W N 0.248 121.560 121.300 0.020 0.000 3.325 158 W HA 0.254 4.915 4.660 0.002 0.000 0.370 158 W C 0.910 177.499 176.519 0.118 0.000 1.169 158 W CA -0.608 56.791 57.345 0.091 0.000 1.874 158 W CB 0.079 29.573 29.460 0.056 0.000 1.076 158 W HN 0.732 nan 8.180 nan 0.000 0.684 159 D N 1.009 121.539 120.400 0.217 0.000 2.172 159 D HA -0.251 4.389 4.640 0.001 0.000 0.196 159 D C 2.187 178.557 176.300 0.116 0.000 0.999 159 D CA 1.885 55.969 54.000 0.141 0.000 0.856 159 D CB -0.594 40.245 40.800 0.065 0.000 0.934 159 D HN 0.229 nan 8.370 nan 0.000 0.453 160 A N -0.560 122.319 122.820 0.098 0.000 2.172 160 A HA -0.133 4.187 4.320 0.001 0.000 0.216 160 A C 1.263 178.721 177.584 -0.210 0.000 1.154 160 A CA 0.725 52.712 52.037 -0.083 0.000 0.701 160 A CB -0.522 18.375 19.000 -0.171 0.000 0.789 160 A HN 0.270 nan 8.150 nan 0.000 0.465 161 Y N 0.025 120.408 120.300 0.139 0.000 2.507 161 Y HA 0.220 4.771 4.550 0.001 0.000 0.254 161 Y C 0.855 176.793 175.900 0.062 0.000 1.171 161 Y CA -0.116 58.051 58.100 0.113 0.000 1.238 161 Y CB 0.305 38.869 38.460 0.173 0.000 1.148 161 Y HN 0.171 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.485 120.400 0.142 0.000 2.780 162 K HA 0.000 4.321 4.320 0.001 0.000 0.191 162 K CA 0.000 56.340 56.287 0.088 0.000 0.838 162 K CB 0.000 32.553 32.500 0.089 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543