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 1li6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCAAI DATA SEQUENCE NQVFQMGETG 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 0.000 175.868 176.300 -0.719 0.000 1.140 1 M CA 0.000 54.779 55.300 -0.868 0.000 0.988 1 M CB 0.000 31.659 32.600 -1.568 0.000 1.302 2 N N 2.133 120.493 118.700 -0.567 0.000 2.972 2 N HA 0.490 5.229 4.740 -0.002 0.000 0.262 2 N C -0.068 175.303 175.510 -0.231 0.000 1.478 2 N CA -0.803 52.101 53.050 -0.244 0.000 0.841 2 N CB 0.363 38.820 38.487 -0.051 0.000 1.512 2 N HN 0.610 nan 8.380 nan 0.000 0.548 3 I N -0.268 120.229 120.570 -0.122 0.000 2.194 3 I HA -0.077 4.092 4.170 -0.002 0.000 0.246 3 I C 1.161 177.095 176.117 -0.305 0.000 1.093 3 I CA 1.433 62.589 61.300 -0.239 0.000 1.355 3 I CB -0.649 37.153 38.000 -0.331 0.000 1.046 3 I HN 0.626 nan 8.210 nan 0.000 0.413 4 F N 0.686 120.557 119.950 -0.132 0.000 2.113 4 F HA -0.133 4.394 4.527 -0.001 0.000 0.297 4 F C 2.509 178.353 175.800 0.074 0.000 1.103 4 F CA 1.597 59.561 58.000 -0.059 0.000 1.248 4 F CB -0.589 38.336 39.000 -0.124 0.000 0.999 4 F HN 0.086 nan 8.300 nan 0.000 0.475 5 E N -0.002 120.270 120.200 0.121 0.000 2.072 5 E HA -0.252 4.097 4.350 -0.002 0.000 0.191 5 E C 2.188 178.745 176.600 -0.072 0.000 0.985 5 E CA 1.292 57.695 56.400 0.005 0.000 0.801 5 E CB -0.262 29.357 29.700 -0.136 0.000 0.750 5 E HN 0.422 nan 8.360 nan 0.000 0.452 6 M N 0.706 120.181 119.600 -0.208 0.000 2.067 6 M HA -0.187 4.292 4.480 -0.002 0.000 0.260 6 M C 2.102 178.333 176.300 -0.115 0.000 1.069 6 M CA 1.556 56.665 55.300 -0.319 0.000 1.117 6 M CB -0.004 32.355 32.600 -0.401 0.000 1.334 6 M HN 0.109 nan 8.290 nan 0.000 0.407 7 L N -0.220 120.961 121.223 -0.070 0.000 2.201 7 L HA -0.156 4.183 4.340 -0.002 0.000 0.212 7 L C 2.584 179.441 176.870 -0.021 0.000 1.105 7 L CA 0.985 55.791 54.840 -0.056 0.000 0.775 7 L CB -0.510 41.463 42.059 -0.142 0.000 0.913 7 L HN 0.365 nan 8.230 nan 0.000 0.440 8 R N 0.628 121.160 120.500 0.054 0.000 2.148 8 R HA -0.123 4.216 4.340 -0.002 0.000 0.227 8 R C 2.030 178.318 176.300 -0.020 0.000 1.103 8 R CA 1.360 57.429 56.100 -0.051 0.000 0.983 8 R CB -0.290 30.026 30.300 0.027 0.000 0.874 8 R HN 0.278 nan 8.270 nan 0.000 0.451 9 I N 0.408 121.001 120.570 0.038 0.000 2.286 9 I HA -0.204 3.965 4.170 -0.002 0.000 0.245 9 I C 1.311 177.484 176.117 0.093 0.000 1.104 9 I CA 1.311 62.660 61.300 0.080 0.000 1.397 9 I CB -0.153 37.950 38.000 0.173 0.000 1.072 9 I HN 0.199 nan 8.210 nan 0.000 0.417 10 D N 0.269 120.745 120.400 0.126 0.000 2.234 10 D HA -0.108 4.531 4.640 -0.002 0.000 0.205 10 D C 1.992 178.342 176.300 0.084 0.000 0.962 10 D CA 0.968 55.046 54.000 0.130 0.000 0.855 10 D CB 0.044 40.955 40.800 0.184 0.000 0.951 10 D HN 0.307 nan 8.370 nan 0.000 0.500 11 E N -0.024 120.202 120.200 0.043 0.000 2.389 11 E HA 0.216 4.566 4.350 -0.002 0.000 0.199 11 E C 1.320 177.931 176.600 0.018 0.000 0.978 11 E CA 0.384 56.822 56.400 0.064 0.000 0.912 11 E CB 0.846 30.578 29.700 0.054 0.000 0.907 11 E HN 0.172 nan 8.360 nan 0.000 0.494 12 G N 1.642 110.421 108.800 -0.035 0.000 2.750 12 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.228 12 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.228 12 G C -0.893 173.950 174.900 -0.095 0.000 1.367 12 G CA -0.092 44.967 45.100 -0.069 0.000 0.871 12 G HN 0.177 nan 8.290 nan 0.000 0.560 13 L N 0.400 121.565 121.223 -0.098 0.000 2.406 13 L HA 0.855 5.194 4.340 -0.002 0.000 0.272 13 L C -0.057 176.763 176.870 -0.084 0.000 0.980 13 L CA -0.747 54.045 54.840 -0.079 0.000 0.831 13 L CB 1.542 43.561 42.059 -0.066 0.000 1.253 13 L HN 0.763 nan 8.230 nan 0.000 0.406 14 R N 6.094 126.569 120.500 -0.043 0.000 2.538 14 R HA 0.431 4.770 4.340 -0.002 0.000 0.292 14 R C -0.143 176.214 176.300 0.095 0.000 1.008 14 R CA -0.665 55.409 56.100 -0.042 0.000 0.896 14 R CB 1.801 31.961 30.300 -0.232 0.000 1.187 14 R HN 0.725 nan 8.270 nan 0.000 0.440 15 L N 1.323 122.583 121.223 0.063 0.000 2.591 15 L HA 0.100 4.439 4.340 -0.002 0.000 0.228 15 L C 0.583 177.507 176.870 0.090 0.000 1.133 15 L CA 0.525 55.408 54.840 0.072 0.000 0.880 15 L CB -0.293 41.788 42.059 0.037 0.000 1.033 15 L HN 0.411 nan 8.230 nan 0.000 0.450 16 K N 0.513 120.989 120.400 0.126 0.000 2.318 16 K HA 0.442 4.761 4.320 -0.002 0.000 0.249 16 K C -0.313 176.410 176.600 0.204 0.000 0.942 16 K CA -0.613 55.747 56.287 0.122 0.000 0.808 16 K CB 1.618 34.173 32.500 0.092 0.000 1.189 16 K HN -0.123 nan 8.250 nan 0.000 0.428 17 I N 4.393 125.041 120.570 0.130 0.000 2.845 17 I HA -0.026 4.143 4.170 -0.002 0.000 0.296 17 I C -0.247 176.017 176.117 0.245 0.000 1.216 17 I CA 0.529 61.901 61.300 0.120 0.000 1.438 17 I CB -0.169 37.826 38.000 -0.008 0.000 1.342 17 I HN 0.725 nan 8.210 nan 0.000 0.577 18 Y N 4.782 125.179 120.300 0.161 0.000 2.669 18 Y HA 0.621 5.170 4.550 -0.002 0.000 0.335 18 Y C -1.193 174.839 175.900 0.221 0.000 1.116 18 Y CA -1.572 56.627 58.100 0.165 0.000 1.081 18 Y CB 0.963 39.481 38.460 0.097 0.000 1.297 18 Y HN 0.255 nan 8.280 nan 0.000 0.484 19 K N 2.504 123.048 120.400 0.240 0.000 2.185 19 K HA 0.200 4.519 4.320 -0.002 0.000 0.269 19 K C -0.895 175.776 176.600 0.117 0.000 0.987 19 K CA -0.774 55.544 56.287 0.052 0.000 0.865 19 K CB 1.147 33.624 32.500 -0.037 0.000 1.090 19 K HN 0.848 nan 8.250 nan 0.000 0.450 20 D N 0.818 121.224 120.400 0.009 0.000 2.398 20 D HA -0.075 4.564 4.640 -0.002 0.000 0.264 20 D C 1.193 177.512 176.300 0.032 0.000 1.263 20 D CA -0.203 53.862 54.000 0.108 0.000 1.037 20 D CB -0.054 40.803 40.800 0.097 0.000 1.101 20 D HN 0.546 nan 8.370 nan 0.000 0.551 21 T N -3.064 111.517 114.554 0.045 0.000 2.929 21 T HA -0.135 4.214 4.350 -0.002 0.000 0.271 21 T C 0.998 175.649 174.700 -0.083 0.000 1.085 21 T CA 0.957 63.056 62.100 -0.001 0.000 1.125 21 T CB -0.265 68.618 68.868 0.026 0.000 0.874 21 T HN 0.443 nan 8.240 nan 0.000 0.494 22 E N 0.724 120.819 120.200 -0.176 0.000 2.474 22 E HA 0.269 4.618 4.350 -0.002 0.000 0.195 22 E C 1.532 177.750 176.600 -0.638 0.000 1.039 22 E CA 0.460 56.633 56.400 -0.378 0.000 0.881 22 E CB 0.306 29.710 29.700 -0.494 0.000 0.970 22 E HN 0.722 nan 8.360 nan 0.000 0.486 23 G N 1.283 109.809 108.800 -0.457 0.000 2.141 23 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.231 23 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.231 23 G C -0.110 174.516 174.900 -0.455 0.000 0.984 23 G CA -0.084 44.776 45.100 -0.399 0.000 0.660 23 G HN 0.291 nan 8.290 nan 0.000 0.525 24 Y N -0.671 119.510 120.300 -0.199 0.000 2.352 24 Y HA 0.570 5.119 4.550 -0.002 0.000 0.326 24 Y C 1.009 176.742 175.900 -0.278 0.000 1.166 24 Y CA -1.426 56.509 58.100 -0.275 0.000 1.182 24 Y CB 0.855 39.226 38.460 -0.149 0.000 1.216 24 Y HN 0.153 nan 8.280 nan 0.000 0.474 25 Y N 1.710 122.074 120.300 0.107 0.000 2.632 25 Y HA 0.116 4.665 4.550 -0.002 0.000 0.329 25 Y C 0.469 176.286 175.900 -0.137 0.000 1.174 25 Y CA 0.356 58.431 58.100 -0.040 0.000 1.469 25 Y CB 0.416 38.867 38.460 -0.015 0.000 1.242 25 Y HN 0.551 nan 8.280 nan 0.000 0.540 26 T N 4.605 119.068 114.554 -0.151 0.000 2.841 26 T HA 0.657 5.006 4.350 -0.002 0.000 0.296 26 T C -1.249 173.191 174.700 -0.433 0.000 1.166 26 T CA -0.723 61.177 62.100 -0.332 0.000 1.007 26 T CB 2.121 70.612 68.868 -0.628 0.000 1.253 26 T HN 0.551 nan 8.240 nan 0.000 0.511 27 I N -0.814 119.679 120.570 -0.128 0.000 3.181 27 I HA 0.559 4.728 4.170 -0.002 0.000 0.311 27 I C 0.652 176.946 176.117 0.296 0.000 1.287 27 I CA 0.277 61.656 61.300 0.131 0.000 0.958 27 I CB 1.548 39.623 38.000 0.125 0.000 1.294 27 I HN 0.903 nan 8.210 nan 0.000 0.467 28 G N 3.529 112.504 108.800 0.292 0.000 2.591 28 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.298 28 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.298 28 G C -0.126 174.881 174.900 0.179 0.000 1.195 28 G CA 0.515 45.728 45.100 0.189 0.000 0.989 28 G HN 0.689 nan 8.290 nan 0.000 0.551 29 I N 2.758 123.378 120.570 0.085 0.000 2.325 29 I HA 0.486 4.655 4.170 -0.002 0.000 0.285 29 I C 1.360 177.589 176.117 0.187 0.000 1.128 29 I CA 1.051 62.308 61.300 -0.072 0.000 1.261 29 I CB 0.326 37.915 38.000 -0.686 0.000 1.529 29 I HN 1.747 nan 8.210 nan 0.000 0.557 30 G N 2.683 111.667 108.800 0.307 0.000 2.221 30 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.265 30 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.265 30 G C 0.143 175.201 174.900 0.264 0.000 1.041 30 G CA -0.018 45.303 45.100 0.368 0.000 0.807 30 G HN 0.713 nan 8.290 nan 0.000 0.502 31 H N -0.397 118.760 119.070 0.145 0.000 2.761 31 H HA 0.550 5.105 4.556 -0.002 0.000 0.284 31 H C 0.628 175.949 175.328 -0.011 0.000 1.105 31 H CA -0.861 55.221 56.048 0.057 0.000 1.352 31 H CB 0.527 30.345 29.762 0.092 0.000 1.423 31 H HN 0.372 nan 8.280 nan 0.000 0.464 32 L N 5.473 126.419 121.223 -0.462 0.000 2.453 32 L HA 0.078 4.417 4.340 -0.002 0.000 0.272 32 L C -0.171 176.519 176.870 -0.301 0.000 1.182 32 L CA 0.466 55.129 54.840 -0.295 0.000 0.858 32 L CB 0.354 42.267 42.059 -0.243 0.000 1.120 32 L HN 0.883 nan 8.230 nan 0.000 0.474 33 L N 2.835 124.004 121.223 -0.089 0.000 2.286 33 L HA 0.271 4.610 4.340 -0.002 0.000 0.203 33 L C 0.725 177.577 176.870 -0.030 0.000 1.068 33 L CA 0.648 55.483 54.840 -0.009 0.000 0.811 33 L CB 0.081 42.181 42.059 0.068 0.000 0.989 33 L HN 0.798 nan 8.230 nan 0.000 0.467 34 T N -1.836 112.705 114.554 -0.021 0.000 2.893 34 T HA 0.200 4.549 4.350 -0.002 0.000 0.337 34 T C -0.348 174.274 174.700 -0.129 0.000 1.587 34 T CA -0.636 61.432 62.100 -0.054 0.000 1.066 34 T CB 1.504 70.390 68.868 0.031 0.000 1.414 34 T HN -0.017 nan 8.240 nan 0.000 0.488 35 K N 1.001 121.241 120.400 -0.267 0.000 2.379 35 K HA 0.176 4.495 4.320 -0.002 0.000 0.194 35 K C 1.083 177.615 176.600 -0.114 0.000 1.031 35 K CA 0.001 55.995 56.287 -0.490 0.000 1.037 35 K CB 0.255 32.306 32.500 -0.749 0.000 0.824 35 K HN 0.488 nan 8.250 nan 0.000 0.516 36 S N 2.249 117.938 115.700 -0.018 0.000 2.572 36 S HA 0.087 4.556 4.470 -0.002 0.000 0.279 36 S C -1.783 172.902 174.600 0.141 0.000 1.341 36 S CA -1.228 57.008 58.200 0.060 0.000 1.043 36 S CB 0.718 63.950 63.200 0.054 0.000 0.887 36 S HN -0.026 nan 8.310 nan 0.000 0.516 37 P HA 0.150 nan 4.420 nan 0.000 0.255 37 P C -0.072 177.396 177.300 0.281 0.000 1.248 37 P CA -0.028 63.160 63.100 0.147 0.000 0.807 37 P CB 0.017 31.761 31.700 0.074 0.000 1.150 38 S N 0.787 116.630 115.700 0.239 0.000 2.439 38 S HA 0.194 4.663 4.470 -0.002 0.000 0.282 38 S C 1.068 175.743 174.600 0.125 0.000 1.170 38 S CA -0.673 57.623 58.200 0.159 0.000 1.054 38 S CB 0.024 63.269 63.200 0.076 0.000 0.956 38 S HN -0.100 nan 8.310 nan 0.000 0.490 39 L N 6.217 127.438 121.223 -0.005 0.000 2.191 39 L HA -0.021 4.318 4.340 -0.002 0.000 0.212 39 L C 1.844 178.576 176.870 -0.230 0.000 1.103 39 L CA 1.791 56.411 54.840 -0.366 0.000 0.769 39 L CB -0.595 41.290 42.059 -0.290 0.000 0.908 39 L HN 0.664 nan 8.230 nan 0.000 0.438 40 N N 0.079 118.722 118.700 -0.095 0.000 2.171 40 N HA -0.102 4.637 4.740 -0.002 0.000 0.184 40 N C 1.865 177.344 175.510 -0.051 0.000 1.021 40 N CA 1.407 54.418 53.050 -0.064 0.000 0.854 40 N CB -0.295 38.172 38.487 -0.033 0.000 0.994 40 N HN 0.500 nan 8.380 nan 0.000 0.426 41 A N 1.335 124.141 122.820 -0.024 0.000 1.917 41 A HA -0.102 4.217 4.320 -0.002 0.000 0.219 41 A C 2.376 179.949 177.584 -0.017 0.000 1.182 41 A CA 2.118 54.153 52.037 -0.003 0.000 0.633 41 A CB -0.736 18.285 19.000 0.034 0.000 0.819 41 A HN 0.349 nan 8.150 nan 0.000 0.448 42 A N -0.736 122.047 122.820 -0.062 0.000 1.929 42 A HA -0.085 4.234 4.320 -0.002 0.000 0.216 42 A C 2.100 179.631 177.584 -0.089 0.000 1.176 42 A CA 1.806 53.790 52.037 -0.088 0.000 0.628 42 A CB -0.337 18.503 19.000 -0.266 0.000 0.816 42 A HN 0.514 nan 8.150 nan 0.000 0.444 43 K N -0.294 120.039 120.400 -0.111 0.000 2.097 43 K HA -0.082 4.237 4.320 -0.002 0.000 0.205 43 K C 2.439 179.016 176.600 -0.038 0.000 1.050 43 K CA 1.267 57.509 56.287 -0.074 0.000 0.938 43 K CB -0.154 32.301 32.500 -0.075 0.000 0.718 43 K HN 0.477 nan 8.250 nan 0.000 0.442 44 S N 0.862 116.543 115.700 -0.032 0.000 2.368 44 S HA -0.161 4.308 4.470 -0.002 0.000 0.225 44 S C 1.793 176.390 174.600 -0.006 0.000 1.030 44 S CA 1.187 59.378 58.200 -0.016 0.000 0.999 44 S CB -0.134 63.059 63.200 -0.012 0.000 0.844 44 S HN 0.184 nan 8.310 nan 0.000 0.459 45 E N 0.924 121.123 120.200 -0.001 0.000 2.077 45 E HA -0.097 4.252 4.350 -0.002 0.000 0.193 45 E C 2.095 178.711 176.600 0.026 0.000 0.989 45 E CA 0.950 57.360 56.400 0.017 0.000 0.800 45 E CB -0.698 29.019 29.700 0.028 0.000 0.746 45 E HN 0.524 nan 8.360 nan 0.000 0.452 46 L N 1.922 123.155 121.223 0.016 0.000 2.012 46 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 46 L C 1.592 178.463 176.870 0.002 0.000 1.073 46 L CA 1.984 56.833 54.840 0.015 0.000 0.748 46 L CB -0.503 41.558 42.059 0.004 0.000 0.891 46 L HN -0.079 nan 8.230 nan 0.000 0.431 47 D N -0.296 120.102 120.400 -0.003 0.000 2.104 47 D HA -0.245 4.394 4.640 -0.002 0.000 0.194 47 D C 2.134 178.432 176.300 -0.003 0.000 0.994 47 D CA 1.653 55.650 54.000 -0.005 0.000 0.830 47 D CB -0.150 40.645 40.800 -0.007 0.000 0.959 47 D HN 0.423 nan 8.370 nan 0.000 0.452 48 K N 0.688 121.088 120.400 0.001 0.000 2.032 48 K HA -0.146 4.173 4.320 -0.002 0.000 0.209 48 K C 2.013 178.616 176.600 0.004 0.000 1.048 48 K CA 1.581 57.871 56.287 0.004 0.000 0.927 48 K CB -0.125 32.380 32.500 0.008 0.000 0.712 48 K HN 0.040 nan 8.250 nan 0.000 0.441 49 A N 1.029 123.853 122.820 0.007 0.000 1.902 49 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 49 A C 2.018 179.585 177.584 -0.029 0.000 1.181 49 A CA 1.445 53.477 52.037 -0.008 0.000 0.623 49 A CB -0.392 18.597 19.000 -0.019 0.000 0.818 49 A HN 0.346 nan 8.150 nan 0.000 0.443 50 I N -1.641 118.914 120.570 -0.025 0.000 2.703 50 I HA 0.111 4.280 4.170 -0.002 0.000 0.259 50 I C 1.718 177.827 176.117 -0.013 0.000 1.151 50 I CA 1.398 62.683 61.300 -0.024 0.000 1.470 50 I CB -1.447 36.541 38.000 -0.019 0.000 1.112 50 I HN 0.543 nan 8.210 nan 0.000 0.437 51 G N 2.872 111.667 108.800 -0.009 0.000 2.165 51 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.226 51 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.226 51 G C 0.306 175.203 174.900 -0.005 0.000 1.035 51 G CA 0.380 45.476 45.100 -0.006 0.000 0.744 51 G HN 0.631 nan 8.290 nan 0.000 0.501 52 R N -1.959 118.538 120.500 -0.006 0.000 2.774 52 R HA 0.366 4.705 4.340 -0.002 0.000 0.279 52 R C -1.612 174.684 176.300 -0.005 0.000 1.022 52 R CA -0.867 55.230 56.100 -0.005 0.000 0.855 52 R CB -0.118 30.180 30.300 -0.004 0.000 1.279 52 R HN 0.007 nan 8.270 nan 0.000 0.485 53 N N 0.575 119.271 118.700 -0.005 0.000 2.402 53 N HA 0.196 4.935 4.740 -0.002 0.000 0.259 53 N C -0.040 175.467 175.510 -0.006 0.000 1.167 53 N CA -0.183 52.864 53.050 -0.006 0.000 0.949 53 N CB 0.669 39.153 38.487 -0.006 0.000 1.212 53 N HN 0.496 nan 8.380 nan 0.000 0.493 54 C N 1.221 120.517 119.300 -0.007 0.000 2.551 54 C HA 0.205 4.665 4.460 -0.002 0.000 0.277 54 C C 1.083 176.070 174.990 -0.005 0.000 1.349 54 C CA -0.282 58.734 59.018 -0.005 0.000 1.750 54 C CB -1.302 26.436 27.740 -0.003 0.000 2.058 54 C HN 0.921 nan 8.230 nan 0.000 0.518 55 N N -0.060 118.634 118.700 -0.010 0.000 2.738 55 N HA -0.127 4.612 4.740 -0.002 0.000 0.249 55 N C 0.707 176.210 175.510 -0.013 0.000 1.047 55 N CA 1.313 54.355 53.050 -0.013 0.000 0.707 55 N CB -1.298 37.184 38.487 -0.008 0.000 0.937 55 N HN 0.859 nan 8.380 nan 0.000 0.545 56 G N -2.394 106.396 108.800 -0.018 0.000 2.166 56 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.260 56 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.260 56 G C -0.027 174.879 174.900 0.011 0.000 0.986 56 G CA 0.625 45.716 45.100 -0.015 0.000 0.683 56 G HN 0.969 nan 8.290 nan 0.000 0.527 57 V N 1.356 121.278 119.914 0.012 0.000 2.841 57 V HA 0.784 4.903 4.120 -0.002 0.000 0.310 57 V C 0.402 176.508 176.094 0.020 0.000 1.090 57 V CA -0.444 61.870 62.300 0.023 0.000 0.930 57 V CB 2.087 33.920 31.823 0.018 0.000 1.014 57 V HN 0.702 nan 8.190 nan 0.000 0.425 58 I N 0.467 121.053 120.570 0.028 0.000 3.294 58 I HA 0.895 5.064 4.170 -0.002 0.000 0.311 58 I C 0.141 176.270 176.117 0.020 0.000 1.111 58 I CA -0.673 60.639 61.300 0.020 0.000 0.976 58 I CB 2.479 40.492 38.000 0.022 0.000 1.260 58 I HN 0.673 nan 8.210 nan 0.000 0.474 59 T N -1.552 113.011 114.554 0.015 0.000 2.912 59 T HA 0.324 4.674 4.350 -0.002 0.000 0.280 59 T C 0.743 175.453 174.700 0.017 0.000 0.989 59 T CA -0.586 61.523 62.100 0.013 0.000 0.995 59 T CB 1.893 70.766 68.868 0.008 0.000 1.077 59 T HN 0.833 nan 8.240 nan 0.000 0.531 60 K N 0.196 120.605 120.400 0.015 0.000 2.026 60 K HA -0.160 4.159 4.320 -0.002 0.000 0.208 60 K C 1.650 178.264 176.600 0.023 0.000 1.048 60 K CA 1.922 58.220 56.287 0.017 0.000 0.929 60 K CB -0.362 32.144 32.500 0.010 0.000 0.713 60 K HN 0.657 nan 8.250 nan 0.000 0.439 61 D N 0.448 120.857 120.400 0.016 0.000 2.144 61 D HA -0.158 4.481 4.640 -0.002 0.000 0.199 61 D C 1.729 178.042 176.300 0.021 0.000 0.984 61 D CA 1.155 55.164 54.000 0.015 0.000 0.834 61 D CB 0.091 40.894 40.800 0.006 0.000 0.955 61 D HN 0.395 nan 8.370 nan 0.000 0.465 62 E N 0.727 120.937 120.200 0.017 0.000 2.072 62 E HA -0.119 4.230 4.350 -0.002 0.000 0.191 62 E C 2.176 178.790 176.600 0.024 0.000 0.985 62 E CA 0.743 57.151 56.400 0.012 0.000 0.801 62 E CB 0.018 29.722 29.700 0.006 0.000 0.750 62 E HN 0.152 nan 8.360 nan 0.000 0.452 63 A N 1.231 124.074 122.820 0.039 0.000 1.902 63 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 63 A C 1.893 179.550 177.584 0.122 0.000 1.181 63 A CA 1.411 53.486 52.037 0.062 0.000 0.623 63 A CB -0.367 18.665 19.000 0.053 0.000 0.818 63 A HN 0.151 nan 8.150 nan 0.000 0.443 64 E N -0.647 119.624 120.200 0.119 0.000 2.150 64 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 64 E C 2.040 178.745 176.600 0.176 0.000 0.985 64 E CA 1.218 57.733 56.400 0.191 0.000 0.814 64 E CB -0.054 29.711 29.700 0.109 0.000 0.752 64 E HN 0.670 nan 8.360 nan 0.000 0.466 65 K N 0.890 121.349 120.400 0.098 0.000 2.057 65 K HA -0.109 4.210 4.320 -0.002 0.000 0.206 65 K C 2.047 178.704 176.600 0.096 0.000 1.050 65 K CA 0.770 57.098 56.287 0.068 0.000 0.935 65 K CB 0.014 32.531 32.500 0.028 0.000 0.715 65 K HN 0.071 nan 8.250 nan 0.000 0.439 66 L N 0.371 121.642 121.223 0.080 0.000 2.079 66 L HA -0.176 4.163 4.340 -0.002 0.000 0.210 66 L C 2.447 179.481 176.870 0.273 0.000 1.081 66 L CA 0.892 55.762 54.840 0.051 0.000 0.752 66 L CB -0.506 41.481 42.059 -0.120 0.000 0.896 66 L HN 0.227 nan 8.230 nan 0.000 0.433 67 F N 1.444 121.493 119.950 0.164 0.000 2.134 67 F HA -0.191 4.335 4.527 -0.001 0.000 0.299 67 F C 2.432 178.438 175.800 0.343 0.000 1.097 67 F CA 1.345 59.521 58.000 0.293 0.000 1.264 67 F CB -0.560 38.595 39.000 0.258 0.000 1.001 67 F HN 0.111 nan 8.300 nan 0.000 0.479 68 N N 0.563 119.414 118.700 0.251 0.000 2.069 68 N HA -0.206 4.534 4.740 -0.002 0.000 0.191 68 N C 1.848 177.450 175.510 0.154 0.000 1.031 68 N CA 1.707 54.849 53.050 0.154 0.000 0.852 68 N CB -0.567 37.947 38.487 0.046 0.000 1.018 68 N HN 0.513 nan 8.380 nan 0.000 0.423 69 Q N 0.146 120.032 119.800 0.144 0.000 2.167 69 Q HA -0.083 4.256 4.340 -0.002 0.000 0.202 69 Q C 0.958 177.043 176.000 0.141 0.000 0.970 69 Q CA 0.930 56.802 55.803 0.115 0.000 0.855 69 Q CB 0.057 28.850 28.738 0.093 0.000 0.911 69 Q HN 0.323 nan 8.270 nan 0.000 0.438 70 D N -0.196 120.339 120.400 0.226 0.000 2.183 70 D HA -0.083 4.556 4.640 -0.002 0.000 0.203 70 D C 1.920 178.368 176.300 0.247 0.000 0.969 70 D CA 0.644 54.788 54.000 0.240 0.000 0.842 70 D CB 0.066 41.085 40.800 0.364 0.000 0.957 70 D HN 0.025 nan 8.370 nan 0.000 0.484 71 V N 0.994 121.037 119.914 0.214 0.000 2.307 71 V HA -0.222 3.897 4.120 -0.002 0.000 0.245 71 V C 2.100 178.208 176.094 0.024 0.000 1.045 71 V CA 1.710 64.041 62.300 0.051 0.000 1.024 71 V CB -0.382 31.210 31.823 -0.385 0.000 0.651 71 V HN 0.064 nan 8.190 nan 0.000 0.449 72 D N 0.143 120.571 120.400 0.046 0.000 2.123 72 D HA -0.173 4.466 4.640 -0.002 0.000 0.196 72 D C 2.141 178.450 176.300 0.015 0.000 0.992 72 D CA 1.650 55.668 54.000 0.031 0.000 0.833 72 D CB -0.188 40.643 40.800 0.052 0.000 0.954 72 D HN 0.380 nan 8.370 nan 0.000 0.455 73 A N 0.417 123.255 122.820 0.031 0.000 1.908 73 A HA -0.031 4.288 4.320 -0.002 0.000 0.218 73 A C 2.354 179.929 177.584 -0.015 0.000 1.181 73 A CA 2.389 54.430 52.037 0.007 0.000 0.627 73 A CB -1.047 17.959 19.000 0.010 0.000 0.818 73 A HN 0.301 nan 8.150 nan 0.000 0.445 74 A N -0.538 122.284 122.820 0.003 0.000 1.883 74 A HA -0.039 4.280 4.320 -0.002 0.000 0.217 74 A C 2.247 179.793 177.584 -0.064 0.000 1.186 74 A CA 1.910 53.941 52.037 -0.009 0.000 0.624 74 A CB -1.045 18.002 19.000 0.077 0.000 0.822 74 A HN 0.423 nan 8.150 nan 0.000 0.444 75 V N -0.028 119.842 119.914 -0.073 0.000 2.287 75 V HA -0.283 3.836 4.120 -0.002 0.000 0.248 75 V C 2.655 178.650 176.094 -0.165 0.000 1.053 75 V CA 2.308 64.517 62.300 -0.151 0.000 1.027 75 V CB -0.819 30.942 31.823 -0.102 0.000 0.646 75 V HN 0.516 nan 8.190 nan 0.000 0.447 76 R N -0.052 120.394 120.500 -0.091 0.000 2.096 76 R HA -0.104 4.235 4.340 -0.002 0.000 0.235 76 R C 2.449 178.700 176.300 -0.082 0.000 1.127 76 R CA 1.379 57.434 56.100 -0.075 0.000 0.968 76 R CB -0.761 29.516 30.300 -0.039 0.000 0.861 76 R HN 0.611 nan 8.270 nan 0.000 0.440 77 G N 0.999 109.752 108.800 -0.078 0.000 2.422 77 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.218 77 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.218 77 G C 1.440 176.282 174.900 -0.097 0.000 1.146 77 G CA 0.393 45.449 45.100 -0.073 0.000 0.769 77 G HN 0.167 nan 8.290 nan 0.000 0.547 78 I N 0.337 120.817 120.570 -0.150 0.000 2.179 78 I HA -0.131 4.038 4.170 -0.002 0.000 0.242 78 I C 2.606 178.613 176.117 -0.182 0.000 1.088 78 I CA 0.793 61.974 61.300 -0.199 0.000 1.357 78 I CB -0.098 37.651 38.000 -0.418 0.000 1.051 78 I HN 0.129 nan 8.210 nan 0.000 0.409 79 L N -0.089 121.016 121.223 -0.197 0.000 2.201 79 L HA -0.139 4.200 4.340 -0.002 0.000 0.212 79 L C 2.392 179.223 176.870 -0.064 0.000 1.105 79 L CA 1.061 55.824 54.840 -0.129 0.000 0.775 79 L CB -0.473 41.520 42.059 -0.111 0.000 0.913 79 L HN 0.172 nan 8.230 nan 0.000 0.440 80 R N -0.583 119.881 120.500 -0.061 0.000 2.276 80 R HA 0.037 4.376 4.340 -0.002 0.000 0.196 80 R C 0.689 176.972 176.300 -0.029 0.000 0.961 80 R CA -0.122 55.956 56.100 -0.037 0.000 1.024 80 R CB -0.101 30.179 30.300 -0.033 0.000 0.940 80 R HN 0.212 nan 8.270 nan 0.000 0.480 81 N N 0.957 119.635 118.700 -0.036 0.000 2.422 81 N HA 0.068 4.807 4.740 -0.002 0.000 0.264 81 N C 0.498 176.003 175.510 -0.009 0.000 1.063 81 N CA 0.091 53.127 53.050 -0.023 0.000 0.959 81 N CB 1.655 40.125 38.487 -0.028 0.000 1.087 81 N HN 0.035 nan 8.380 nan 0.000 0.483 82 A N 4.469 127.288 122.820 -0.003 0.000 1.972 82 A HA -0.132 4.187 4.320 -0.002 0.000 0.219 82 A C 1.979 179.569 177.584 0.011 0.000 1.169 82 A CA 1.411 53.450 52.037 0.005 0.000 0.635 82 A CB -0.101 18.901 19.000 0.003 0.000 0.810 82 A HN 0.692 nan 8.150 nan 0.000 0.446 83 K N -0.538 119.868 120.400 0.010 0.000 2.186 83 K HA 0.217 4.536 4.320 -0.002 0.000 0.202 83 K C 1.710 178.324 176.600 0.025 0.000 1.052 83 K CA 0.664 56.960 56.287 0.016 0.000 0.965 83 K CB -0.185 32.324 32.500 0.015 0.000 0.746 83 K HN 0.510 nan 8.250 nan 0.000 0.457 84 L N 0.022 121.257 121.223 0.020 0.000 2.127 84 L HA -0.009 4.330 4.340 -0.002 0.000 0.203 84 L C 2.342 179.254 176.870 0.070 0.000 1.080 84 L CA 0.837 55.698 54.840 0.035 0.000 0.768 84 L CB -0.436 41.625 42.059 0.003 0.000 0.924 84 L HN 0.107 nan 8.230 nan 0.000 0.444 85 K N 0.714 121.140 120.400 0.044 0.000 2.034 85 K HA -0.206 4.113 4.320 -0.002 0.000 0.214 85 K C -0.463 176.211 176.600 0.124 0.000 1.051 85 K CA 2.138 58.468 56.287 0.072 0.000 0.931 85 K CB -0.903 31.617 32.500 0.033 0.000 0.715 85 K HN 0.192 nan 8.250 nan 0.000 0.446 86 P HA -0.118 nan 4.420 nan 0.000 0.217 86 P C 1.483 178.835 177.300 0.087 0.000 1.150 86 P CA 1.076 64.220 63.100 0.074 0.000 0.832 86 P CB -0.034 31.692 31.700 0.043 0.000 0.787 87 V N -1.063 118.911 119.914 0.100 0.000 2.283 87 V HA -0.252 3.867 4.120 -0.002 0.000 0.243 87 V C 2.511 178.688 176.094 0.137 0.000 1.039 87 V CA 1.649 64.009 62.300 0.100 0.000 1.016 87 V CB -1.687 30.186 31.823 0.084 0.000 0.650 87 V HN -0.037 nan 8.190 nan 0.000 0.449 88 Y N 1.842 122.172 120.300 0.050 0.000 2.069 88 Y HA -0.310 4.239 4.550 -0.003 0.000 0.278 88 Y C 2.314 178.245 175.900 0.053 0.000 1.175 88 Y CA 2.279 60.413 58.100 0.057 0.000 1.134 88 Y CB -0.403 38.080 38.460 0.038 0.000 0.965 88 Y HN 0.310 nan 8.280 nan 0.000 0.498 89 D N -0.940 119.557 120.400 0.161 0.000 2.310 89 D HA -0.109 4.530 4.640 -0.002 0.000 0.212 89 D C 2.220 178.521 176.300 0.001 0.000 0.965 89 D CA 1.293 55.328 54.000 0.058 0.000 0.879 89 D CB -0.348 40.513 40.800 0.101 0.000 0.921 89 D HN 0.508 nan 8.370 nan 0.000 0.510 90 S N -0.683 115.029 115.700 0.021 0.000 2.562 90 S HA 0.056 4.525 4.470 -0.002 0.000 0.221 90 S C 0.974 175.592 174.600 0.031 0.000 0.975 90 S CA -0.147 58.069 58.200 0.026 0.000 0.918 90 S CB -0.014 63.212 63.200 0.042 0.000 0.772 90 S HN 0.079 nan 8.310 nan 0.000 0.531 91 L N 2.674 123.882 121.223 -0.025 0.000 2.416 91 L HA 0.410 4.749 4.340 -0.002 0.000 0.262 91 L C 0.615 177.439 176.870 -0.078 0.000 1.093 91 L CA -1.032 53.808 54.840 -0.001 0.000 0.801 91 L CB 0.526 42.548 42.059 -0.062 0.000 1.191 91 L HN 0.321 nan 8.230 nan 0.000 0.459 92 D N 0.688 121.048 120.400 -0.066 0.000 2.414 92 D HA 0.087 4.727 4.640 -0.002 0.000 0.251 92 D C 0.754 176.959 176.300 -0.160 0.000 1.252 92 D CA -0.130 53.809 54.000 -0.102 0.000 0.999 92 D CB 1.277 42.013 40.800 -0.107 0.000 1.093 92 D HN 0.562 nan 8.370 nan 0.000 0.515 93 A N 0.357 123.099 122.820 -0.131 0.000 1.933 93 A HA -0.095 4.224 4.320 -0.002 0.000 0.218 93 A C 2.375 179.858 177.584 -0.169 0.000 1.175 93 A CA 1.402 53.367 52.037 -0.119 0.000 0.628 93 A CB -0.856 18.118 19.000 -0.043 0.000 0.814 93 A HN 0.423 nan 8.150 nan 0.000 0.444 94 V N -0.011 119.741 119.914 -0.269 0.000 2.307 94 V HA -0.237 3.882 4.120 -0.002 0.000 0.245 94 V C 2.565 178.354 176.094 -0.508 0.000 1.045 94 V CA 2.102 64.092 62.300 -0.516 0.000 1.024 94 V CB -0.812 30.577 31.823 -0.722 0.000 0.651 94 V HN 0.522 nan 8.190 nan 0.000 0.449 95 R N -0.162 120.101 120.500 -0.395 0.000 2.152 95 R HA -0.121 4.218 4.340 -0.002 0.000 0.232 95 R C 2.461 178.626 176.300 -0.225 0.000 1.117 95 R CA 1.194 57.103 56.100 -0.319 0.000 0.981 95 R CB -0.332 29.855 30.300 -0.190 0.000 0.870 95 R HN 0.491 nan 8.270 nan 0.000 0.451 96 R N -0.280 120.088 120.500 -0.220 0.000 2.115 96 R HA -0.072 4.267 4.340 -0.002 0.000 0.230 96 R C 2.275 178.554 176.300 -0.035 0.000 1.111 96 R CA 1.160 57.149 56.100 -0.185 0.000 0.976 96 R CB -0.256 29.822 30.300 -0.369 0.000 0.870 96 R HN 0.243 nan 8.270 nan 0.000 0.445 97 C N -0.087 119.139 119.300 -0.124 0.000 2.440 97 C HA 0.012 4.471 4.460 -0.002 0.000 0.278 97 C C 2.867 177.757 174.990 -0.166 0.000 1.295 97 C CA 0.648 59.620 59.018 -0.076 0.000 1.738 97 C CB -0.781 26.979 27.740 0.033 0.000 1.987 97 C HN 0.574 nan 8.230 nan 0.000 0.492 98 A N 0.602 123.194 122.820 -0.380 0.000 1.933 98 A HA 0.071 4.390 4.320 -0.002 0.000 0.218 98 A C 2.341 179.694 177.584 -0.385 0.000 1.175 98 A CA 1.978 53.641 52.037 -0.623 0.000 0.628 98 A CB -0.739 17.326 19.000 -1.560 0.000 0.814 98 A HN 0.558 nan 8.150 nan 0.000 0.444 99 A N 0.082 122.852 122.820 -0.084 0.000 1.898 99 A HA -0.055 4.264 4.320 -0.002 0.000 0.216 99 A C 2.086 179.746 177.584 0.128 0.000 1.181 99 A CA 1.444 53.619 52.037 0.229 0.000 0.620 99 A CB -0.609 18.627 19.000 0.393 0.000 0.819 99 A HN 0.487 nan 8.150 nan 0.000 0.442 100 I N 0.160 120.793 120.570 0.105 0.000 2.208 100 I HA -0.286 3.883 4.170 -0.002 0.000 0.245 100 I C 2.509 178.666 176.117 0.065 0.000 1.097 100 I CA 1.466 62.804 61.300 0.063 0.000 1.363 100 I CB -0.466 37.551 38.000 0.030 0.000 1.051 100 I HN 0.414 nan 8.210 nan 0.000 0.413 101 N N 0.876 119.589 118.700 0.022 0.000 2.084 101 N HA -0.237 4.502 4.740 -0.002 0.000 0.190 101 N C 1.901 177.484 175.510 0.121 0.000 1.030 101 N CA 1.658 54.740 53.050 0.055 0.000 0.849 101 N CB -0.103 38.403 38.487 0.031 0.000 1.012 101 N HN 0.432 nan 8.380 nan 0.000 0.423 102 Q N -0.065 119.765 119.800 0.050 0.000 2.084 102 Q HA -0.070 4.270 4.340 -0.002 0.000 0.202 102 Q C 2.072 178.032 176.000 -0.067 0.000 0.978 102 Q CA 1.175 56.931 55.803 -0.079 0.000 0.844 102 Q CB 0.176 28.775 28.738 -0.231 0.000 0.898 102 Q HN 0.197 nan 8.270 nan 0.000 0.426 103 V N 0.238 120.149 119.914 -0.006 0.000 2.427 103 V HA -0.229 3.890 4.120 -0.002 0.000 0.248 103 V C 1.824 177.959 176.094 0.068 0.000 1.051 103 V CA 1.582 63.879 62.300 -0.007 0.000 1.048 103 V CB -0.547 31.271 31.823 -0.009 0.000 0.666 103 V HN 0.373 nan 8.190 nan 0.000 0.456 104 F N 0.527 120.466 119.950 -0.017 0.000 2.171 104 F HA -0.219 4.306 4.527 -0.002 0.000 0.300 104 F C 2.547 178.372 175.800 0.041 0.000 1.090 104 F CA 2.245 60.258 58.000 0.022 0.000 1.293 104 F CB -0.022 39.013 39.000 0.059 0.000 1.013 104 F HN 0.133 nan 8.300 nan 0.000 0.486 105 Q N 0.138 120.142 119.800 0.341 0.000 2.137 105 Q HA -0.149 4.190 4.340 -0.002 0.000 0.198 105 Q C 1.996 178.059 176.000 0.105 0.000 0.960 105 Q CA 1.675 57.636 55.803 0.263 0.000 0.847 105 Q CB -0.035 28.890 28.738 0.311 0.000 0.915 105 Q HN 0.634 nan 8.270 nan 0.000 0.448 106 M N -2.346 117.265 119.600 0.019 0.000 2.308 106 M HA 0.377 4.856 4.480 -0.002 0.000 0.269 106 M C 0.359 176.635 176.300 -0.040 0.000 1.040 106 M CA 0.681 55.970 55.300 -0.018 0.000 1.024 106 M CB 1.392 33.945 32.600 -0.079 0.000 1.465 106 M HN 0.079 nan 8.290 nan 0.000 0.517 107 G N 2.675 111.441 108.800 -0.058 0.000 2.722 107 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.686 107 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.686 107 G C 0.012 174.876 174.900 -0.061 0.000 1.282 107 G CA 0.090 45.153 45.100 -0.062 0.000 0.817 107 G HN 0.704 nan 8.290 nan 0.000 0.605 108 E N 0.028 120.196 120.200 -0.054 0.000 2.204 108 E HA -0.194 4.155 4.350 -0.002 0.000 0.195 108 E C 2.196 178.777 176.600 -0.032 0.000 0.990 108 E CA 2.292 58.663 56.400 -0.048 0.000 0.821 108 E CB -0.383 29.288 29.700 -0.049 0.000 0.750 108 E HN 0.759 nan 8.360 nan 0.000 0.477 109 T N -0.197 114.343 114.554 -0.024 0.000 2.614 109 T HA -0.079 4.270 4.350 -0.002 0.000 0.263 109 T C 2.083 176.797 174.700 0.023 0.000 1.055 109 T CA 1.227 63.325 62.100 -0.002 0.000 1.162 109 T CB -1.302 67.562 68.868 -0.006 0.000 0.863 109 T HN 0.347 nan 8.240 nan 0.000 0.414 110 G N 1.513 110.326 108.800 0.021 0.000 2.491 110 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.218 110 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.218 110 G C 1.736 176.689 174.900 0.089 0.000 1.180 110 G CA 1.306 46.449 45.100 0.071 0.000 0.774 110 G HN 0.462 nan 8.290 nan 0.000 0.562 111 V N 1.777 121.646 119.914 -0.074 0.000 2.287 111 V HA -0.165 3.955 4.120 -0.002 0.000 0.248 111 V C 3.354 179.459 176.094 0.018 0.000 1.053 111 V CA 2.007 64.204 62.300 -0.170 0.000 1.027 111 V CB -1.145 30.543 31.823 -0.226 0.000 0.646 111 V HN 0.502 nan 8.190 nan 0.000 0.447 112 A N 0.723 123.561 122.820 0.031 0.000 2.032 112 A HA -0.161 4.158 4.320 -0.002 0.000 0.221 112 A C 2.246 179.884 177.584 0.091 0.000 1.165 112 A CA 1.955 54.021 52.037 0.048 0.000 0.645 112 A CB -1.028 17.984 19.000 0.020 0.000 0.807 112 A HN 0.603 nan 8.150 nan 0.000 0.453 113 G N -2.620 106.269 108.800 0.147 0.000 2.920 113 G HA2 0.163 4.123 3.960 -0.002 0.000 0.208 113 G HA3 0.163 4.123 3.960 -0.002 0.000 0.208 113 G C 0.492 175.461 174.900 0.114 0.000 1.159 113 G CA -0.002 45.172 45.100 0.124 0.000 0.784 113 G HN 0.383 nan 8.290 nan 0.000 0.535 114 F N 1.706 121.635 119.950 -0.035 0.000 2.757 114 F HA 0.203 4.728 4.527 -0.003 0.000 0.292 114 F C 2.177 177.952 175.800 -0.043 0.000 1.204 114 F CA -0.260 57.715 58.000 -0.042 0.000 1.417 114 F CB -0.381 38.575 39.000 -0.073 0.000 1.001 114 F HN -0.041 nan 8.300 nan 0.000 0.508 115 T N -0.179 114.425 114.554 0.084 0.000 2.624 115 T HA -0.294 4.055 4.350 -0.002 0.000 0.266 115 T C 2.051 176.761 174.700 0.018 0.000 1.050 115 T CA 2.026 64.149 62.100 0.038 0.000 1.163 115 T CB -0.134 68.739 68.868 0.009 0.000 0.861 115 T HN 0.350 nan 8.240 nan 0.000 0.443 116 N N 0.798 119.496 118.700 -0.003 0.000 2.142 116 N HA -0.027 4.712 4.740 -0.002 0.000 0.186 116 N C 2.189 177.698 175.510 -0.002 0.000 1.023 116 N CA 1.168 54.210 53.050 -0.014 0.000 0.852 116 N CB -0.464 38.003 38.487 -0.032 0.000 0.998 116 N HN 0.315 nan 8.380 nan 0.000 0.424 117 S N 1.342 117.061 115.700 0.032 0.000 2.402 117 S HA 0.063 4.532 4.470 -0.002 0.000 0.229 117 S C 2.177 176.769 174.600 -0.014 0.000 1.021 117 S CA 0.415 58.633 58.200 0.028 0.000 0.974 117 S CB -0.143 63.125 63.200 0.113 0.000 0.800 117 S HN 0.227 nan 8.310 nan 0.000 0.484 118 L N 1.289 122.520 121.223 0.013 0.000 2.046 118 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 118 L C 2.608 179.465 176.870 -0.022 0.000 1.077 118 L CA 1.272 56.106 54.840 -0.010 0.000 0.747 118 L CB -0.435 41.635 42.059 0.019 0.000 0.896 118 L HN 0.288 nan 8.230 nan 0.000 0.432 119 R N -0.440 120.048 120.500 -0.020 0.000 2.092 119 R HA -0.125 4.215 4.340 -0.002 0.000 0.231 119 R C 2.185 178.445 176.300 -0.066 0.000 1.119 119 R CA 1.248 57.326 56.100 -0.036 0.000 0.970 119 R CB -0.472 29.808 30.300 -0.034 0.000 0.864 119 R HN 0.309 nan 8.270 nan 0.000 0.440 120 M N 0.806 120.365 119.600 -0.069 0.000 2.175 120 M HA -0.101 4.378 4.480 -0.002 0.000 0.264 120 M C 2.141 178.347 176.300 -0.157 0.000 1.063 120 M CA 1.550 56.787 55.300 -0.105 0.000 1.119 120 M CB -0.190 32.366 32.600 -0.074 0.000 1.377 120 M HN 0.113 nan 8.290 nan 0.000 0.415 121 L N -0.468 120.696 121.223 -0.098 0.000 2.093 121 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 121 L C 2.620 179.427 176.870 -0.105 0.000 1.085 121 L CA 1.270 56.078 54.840 -0.053 0.000 0.755 121 L CB -0.584 41.472 42.059 -0.004 0.000 0.904 121 L HN 0.407 nan 8.230 nan 0.000 0.435 122 Q N -0.047 119.707 119.800 -0.077 0.000 2.167 122 Q HA -0.221 4.118 4.340 -0.002 0.000 0.202 122 Q C 1.951 177.869 176.000 -0.137 0.000 0.970 122 Q CA 1.273 57.038 55.803 -0.064 0.000 0.855 122 Q CB 0.125 28.843 28.738 -0.033 0.000 0.911 122 Q HN 0.546 nan 8.270 nan 0.000 0.438 123 Q N -0.064 119.622 119.800 -0.191 0.000 2.444 123 Q HA -0.012 4.327 4.340 -0.002 0.000 0.206 123 Q C -0.398 175.369 176.000 -0.388 0.000 0.948 123 Q CA 0.405 56.075 55.803 -0.222 0.000 0.946 123 Q CB 0.397 29.022 28.738 -0.188 0.000 1.027 123 Q HN 0.264 nan 8.270 nan 0.000 0.513 124 K N -0.096 119.896 120.400 -0.680 0.000 3.230 124 K HA -0.186 4.133 4.320 -0.002 0.000 0.285 124 K C -0.621 175.162 176.600 -1.361 0.000 1.196 124 K CA 0.534 55.957 56.287 -1.440 0.000 0.838 124 K CB -1.582 30.337 32.500 -0.968 0.000 1.262 124 K HN 0.227 nan 8.250 nan 0.000 0.492 125 R N 0.610 120.639 120.500 -0.785 0.000 3.235 125 R HA 0.108 4.447 4.340 -0.002 0.000 0.232 125 R C 0.782 176.945 176.300 -0.228 0.000 1.475 125 R CA -0.306 55.542 56.100 -0.420 0.000 1.405 125 R CB -0.271 29.889 30.300 -0.234 0.000 1.266 125 R HN 0.282 nan 8.270 nan 0.000 0.650 126 W N 0.864 122.165 121.300 0.003 0.000 2.317 126 W HA -0.225 4.435 4.660 -0.000 0.000 0.318 126 W C 1.204 177.735 176.519 0.019 0.000 1.227 126 W CA 0.476 57.831 57.345 0.017 0.000 1.269 126 W CB -0.073 29.404 29.460 0.027 0.000 1.155 126 W HN 0.366 nan 8.180 nan 0.000 0.484 127 D N 0.050 120.590 120.400 0.233 0.000 2.183 127 D HA -0.128 4.511 4.640 -0.002 0.000 0.203 127 D C 1.739 178.089 176.300 0.084 0.000 0.969 127 D CA 1.345 55.428 54.000 0.139 0.000 0.842 127 D CB -0.618 40.243 40.800 0.101 0.000 0.957 127 D HN 0.323 nan 8.370 nan 0.000 0.484 128 E N 0.668 120.896 120.200 0.047 0.000 2.106 128 E HA -0.082 4.267 4.350 -0.002 0.000 0.192 128 E C 2.091 178.706 176.600 0.024 0.000 0.984 128 E CA 0.966 57.376 56.400 0.016 0.000 0.806 128 E CB -0.048 29.640 29.700 -0.020 0.000 0.750 128 E HN 0.214 nan 8.360 nan 0.000 0.458 129 A N 1.523 124.369 122.820 0.043 0.000 1.902 129 A HA -0.113 4.207 4.320 -0.002 0.000 0.217 129 A C 2.391 180.019 177.584 0.074 0.000 1.181 129 A CA 1.608 53.672 52.037 0.043 0.000 0.623 129 A CB -0.639 18.390 19.000 0.047 0.000 0.818 129 A HN 0.292 nan 8.150 nan 0.000 0.443 130 A N -0.491 122.397 122.820 0.114 0.000 1.883 130 A HA -0.044 4.275 4.320 -0.002 0.000 0.217 130 A C 2.248 179.867 177.584 0.059 0.000 1.186 130 A CA 1.891 54.003 52.037 0.126 0.000 0.624 130 A CB -1.075 18.013 19.000 0.146 0.000 0.822 130 A HN 0.399 nan 8.150 nan 0.000 0.444 131 V N 1.207 121.136 119.914 0.026 0.000 2.287 131 V HA -0.299 3.820 4.120 -0.002 0.000 0.248 131 V C 2.540 178.619 176.094 -0.025 0.000 1.053 131 V CA 2.258 64.545 62.300 -0.021 0.000 1.027 131 V CB -0.959 30.855 31.823 -0.013 0.000 0.646 131 V HN 0.751 nan 8.190 nan 0.000 0.447 132 N N 0.091 118.795 118.700 0.006 0.000 2.120 132 N HA -0.153 4.586 4.740 -0.002 0.000 0.188 132 N C 1.901 177.444 175.510 0.056 0.000 1.024 132 N CA 1.564 54.619 53.050 0.010 0.000 0.852 132 N CB -0.103 38.391 38.487 0.012 0.000 1.003 132 N HN 0.431 nan 8.380 nan 0.000 0.424 133 L N 0.793 122.095 121.223 0.132 0.000 2.131 133 L HA -0.112 4.227 4.340 -0.002 0.000 0.210 133 L C 2.517 179.566 176.870 0.298 0.000 1.092 133 L CA 1.108 56.145 54.840 0.328 0.000 0.759 133 L CB -0.356 41.947 42.059 0.408 0.000 0.903 133 L HN 0.184 nan 8.230 nan 0.000 0.435 134 A N -0.387 122.433 122.820 0.000 0.000 2.066 134 A HA -0.114 4.205 4.320 -0.002 0.000 0.218 134 A C 1.358 178.784 177.584 -0.262 0.000 1.157 134 A CA 0.760 52.547 52.037 -0.417 0.000 0.670 134 A CB -0.276 18.215 19.000 -0.848 0.000 0.804 134 A HN 0.278 nan 8.150 nan 0.000 0.453 135 K N 1.834 122.186 120.400 -0.080 0.000 2.480 135 K HA 0.212 4.531 4.320 -0.002 0.000 0.241 135 K C -0.540 176.073 176.600 0.022 0.000 1.261 135 K CA 0.307 56.574 56.287 -0.033 0.000 1.193 135 K CB -0.327 32.145 32.500 -0.047 0.000 1.598 135 K HN 0.524 nan 8.250 nan 0.000 0.278 136 S N -1.252 114.525 115.700 0.128 0.000 2.565 136 S HA 0.274 4.743 4.470 -0.002 0.000 0.269 136 S C 0.481 175.238 174.600 0.261 0.000 1.153 136 S CA -1.186 57.123 58.200 0.182 0.000 0.835 136 S CB 1.946 65.376 63.200 0.383 0.000 1.122 136 S HN 0.453 nan 8.310 nan 0.000 0.462 137 R N -0.246 120.394 120.500 0.233 0.000 2.092 137 R HA -0.090 4.249 4.340 -0.002 0.000 0.231 137 R C 1.862 178.345 176.300 0.304 0.000 1.119 137 R CA 1.822 58.053 56.100 0.218 0.000 0.970 137 R CB -0.463 29.947 30.300 0.183 0.000 0.864 137 R HN 0.795 nan 8.270 nan 0.000 0.440 138 W N 0.730 122.168 121.300 0.231 0.000 2.317 138 W HA -0.326 4.334 4.660 -0.000 0.000 0.318 138 W C 1.886 178.544 176.519 0.233 0.000 1.227 138 W CA 2.050 59.543 57.345 0.247 0.000 1.269 138 W CB -0.947 28.723 29.460 0.350 0.000 1.155 138 W HN 0.199 nan 8.180 nan 0.000 0.484 139 Y N 1.678 121.971 120.300 -0.011 0.000 2.181 139 Y HA -0.240 4.310 4.550 -0.001 0.000 0.288 139 Y C 2.113 177.920 175.900 -0.155 0.000 1.146 139 Y CA 2.733 60.652 58.100 -0.301 0.000 1.164 139 Y CB -1.003 37.396 38.460 -0.101 0.000 0.982 139 Y HN 0.039 nan 8.280 nan 0.000 0.515 140 N N -0.586 118.166 118.700 0.087 0.000 2.309 140 N HA -0.156 4.584 4.740 -0.002 0.000 0.182 140 N C 1.562 177.027 175.510 -0.075 0.000 1.018 140 N CA 1.226 54.269 53.050 -0.012 0.000 0.876 140 N CB -0.036 38.506 38.487 0.092 0.000 0.972 140 N HN 0.394 nan 8.380 nan 0.000 0.434 141 Q N -0.579 119.199 119.800 -0.036 0.000 2.250 141 Q HA 0.080 4.419 4.340 -0.002 0.000 0.200 141 Q C 0.356 176.302 176.000 -0.090 0.000 0.941 141 Q CA 0.953 56.735 55.803 -0.035 0.000 0.872 141 Q CB 0.340 29.098 28.738 0.033 0.000 0.965 141 Q HN 0.410 nan 8.270 nan 0.000 0.480 142 T N -1.738 112.716 114.554 -0.165 0.000 3.542 142 T HA 0.262 4.611 4.350 -0.002 0.000 0.276 142 T C -2.273 172.204 174.700 -0.371 0.000 1.412 142 T CA -1.444 60.538 62.100 -0.196 0.000 1.664 142 T CB 1.294 70.103 68.868 -0.099 0.000 0.863 142 T HN -0.111 nan 8.240 nan 0.000 0.661 143 P HA -0.113 nan 4.420 nan 0.000 0.216 143 P C 1.180 178.224 177.300 -0.426 0.000 1.150 143 P CA 1.117 63.813 63.100 -0.673 0.000 0.837 143 P CB 0.229 31.533 31.700 -0.660 0.000 0.786 144 N N -0.106 118.433 118.700 -0.268 0.000 2.084 144 N HA -0.140 4.599 4.740 -0.002 0.000 0.190 144 N C 2.042 177.454 175.510 -0.163 0.000 1.030 144 N CA 0.985 53.925 53.050 -0.183 0.000 0.849 144 N CB -0.824 37.586 38.487 -0.129 0.000 1.012 144 N HN 0.181 nan 8.380 nan 0.000 0.423 145 R N 0.886 121.301 120.500 -0.142 0.000 2.066 145 R HA -0.001 4.338 4.340 -0.002 0.000 0.232 145 R C 2.015 178.263 176.300 -0.086 0.000 1.131 145 R CA 1.350 57.412 56.100 -0.063 0.000 0.955 145 R CB -0.283 30.032 30.300 0.025 0.000 0.851 145 R HN 0.168 nan 8.270 nan 0.000 0.432 146 A N 1.501 124.121 122.820 -0.334 0.000 1.917 146 A HA -0.216 4.103 4.320 -0.002 0.000 0.219 146 A C 2.024 179.495 177.584 -0.188 0.000 1.182 146 A CA 1.810 53.463 52.037 -0.639 0.000 0.633 146 A CB -0.392 17.869 19.000 -1.232 0.000 0.819 146 A HN 0.379 nan 8.150 nan 0.000 0.448 147 K N -0.840 119.492 120.400 -0.112 0.000 2.097 147 K HA -0.117 4.203 4.320 -0.002 0.000 0.206 147 K C 2.323 178.937 176.600 0.023 0.000 1.049 147 K CA 1.395 57.695 56.287 0.023 0.000 0.933 147 K CB -0.187 32.307 32.500 -0.010 0.000 0.717 147 K HN 0.407 nan 8.250 nan 0.000 0.442 148 R N 0.437 120.911 120.500 -0.043 0.000 2.075 148 R HA -0.076 4.263 4.340 -0.002 0.000 0.232 148 R C 2.290 178.656 176.300 0.110 0.000 1.126 148 R CA 1.076 57.118 56.100 -0.096 0.000 0.963 148 R CB -0.282 29.797 30.300 -0.367 0.000 0.858 148 R HN 0.014 nan 8.270 nan 0.000 0.435 149 V N 1.245 121.285 119.914 0.209 0.000 2.427 149 V HA -0.202 3.918 4.120 -0.002 0.000 0.248 149 V C 2.212 178.460 176.094 0.257 0.000 1.051 149 V CA 1.528 63.986 62.300 0.264 0.000 1.048 149 V CB -0.312 31.788 31.823 0.461 0.000 0.666 149 V HN 0.271 nan 8.190 nan 0.000 0.456 150 I N -0.008 120.786 120.570 0.374 0.000 2.252 150 I HA -0.211 3.958 4.170 -0.002 0.000 0.245 150 I C 2.474 178.748 176.117 0.262 0.000 1.102 150 I CA 1.702 63.259 61.300 0.428 0.000 1.385 150 I CB -0.565 37.636 38.000 0.335 0.000 1.064 150 I HN 0.288 nan 8.210 nan 0.000 0.414 151 T N -0.080 114.564 114.554 0.151 0.000 2.915 151 T HA -0.127 4.222 4.350 -0.002 0.000 0.269 151 T C 1.876 176.594 174.700 0.030 0.000 1.071 151 T CA 1.684 63.834 62.100 0.083 0.000 1.132 151 T CB -0.222 68.673 68.868 0.045 0.000 0.878 151 T HN 0.366 nan 8.240 nan 0.000 0.479 152 T N 1.420 115.983 114.554 0.015 0.000 2.737 152 T HA 0.021 4.370 4.350 -0.002 0.000 0.265 152 T C 1.561 176.137 174.700 -0.205 0.000 1.038 152 T CA 1.018 63.032 62.100 -0.143 0.000 1.144 152 T CB -0.488 68.288 68.868 -0.154 0.000 0.866 152 T HN 0.392 nan 8.240 nan 0.000 0.434 153 F N 0.948 120.855 119.950 -0.072 0.000 2.186 153 F HA 0.022 4.549 4.527 -0.001 0.000 0.299 153 F C 2.767 178.457 175.800 -0.183 0.000 1.090 153 F CA 0.738 58.673 58.000 -0.108 0.000 1.307 153 F CB -0.087 38.952 39.000 0.064 0.000 1.019 153 F HN -0.045 nan 8.300 nan 0.000 0.489 154 R N 0.171 120.755 120.500 0.139 0.000 2.075 154 R HA -0.141 4.198 4.340 -0.002 0.000 0.232 154 R C 2.075 178.289 176.300 -0.143 0.000 1.126 154 R CA 1.990 58.132 56.100 0.070 0.000 0.963 154 R CB -0.340 30.021 30.300 0.103 0.000 0.858 154 R HN 0.346 nan 8.270 nan 0.000 0.435 155 T N -4.641 109.804 114.554 -0.183 0.000 3.015 155 T HA 0.201 4.550 4.350 -0.002 0.000 0.250 155 T C 1.285 175.782 174.700 -0.338 0.000 1.057 155 T CA 0.453 62.423 62.100 -0.218 0.000 1.066 155 T CB 0.734 69.530 68.868 -0.120 0.000 0.959 155 T HN 0.360 nan 8.240 nan 0.000 0.488 156 G N 1.958 110.502 108.800 -0.426 0.000 2.168 156 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.257 156 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.257 156 G C 0.243 174.904 174.900 -0.398 0.000 0.997 156 G CA 0.854 45.678 45.100 -0.460 0.000 0.708 156 G HN 1.246 nan 8.290 nan 0.000 0.520 157 T N -4.806 109.539 114.554 -0.348 0.000 2.888 157 T HA 0.581 4.930 4.350 -0.002 0.000 0.288 157 T C 0.340 174.854 174.700 -0.310 0.000 1.063 157 T CA -0.537 61.390 62.100 -0.288 0.000 1.010 157 T CB 1.340 70.149 68.868 -0.099 0.000 1.214 157 T HN 0.281 nan 8.240 nan 0.000 0.533 158 W N 0.395 121.694 121.300 -0.001 0.000 3.400 158 W HA 0.240 4.900 4.660 -0.001 0.000 0.347 158 W C 0.808 177.385 176.519 0.097 0.000 1.218 158 W CA -0.570 56.807 57.345 0.054 0.000 1.837 158 W CB 0.054 29.529 29.460 0.025 0.000 1.067 158 W HN 0.733 nan 8.180 nan 0.000 0.701 159 D N 0.779 121.307 120.400 0.213 0.000 2.190 159 D HA -0.228 4.411 4.640 -0.002 0.000 0.200 159 D C 2.171 178.545 176.300 0.123 0.000 0.992 159 D CA 1.700 55.786 54.000 0.143 0.000 0.854 159 D CB -0.545 40.295 40.800 0.067 0.000 0.936 159 D HN 0.227 nan 8.370 nan 0.000 0.462 160 A N -0.603 122.292 122.820 0.125 0.000 2.119 160 A HA -0.095 4.224 4.320 -0.002 0.000 0.216 160 A C 1.242 178.728 177.584 -0.163 0.000 1.152 160 A CA 0.577 52.590 52.037 -0.040 0.000 0.708 160 A CB -0.453 18.480 19.000 -0.112 0.000 0.805 160 A HN 0.249 nan 8.150 nan 0.000 0.460 161 Y N -0.051 120.324 120.300 0.126 0.000 2.458 161 Y HA 0.180 4.729 4.550 -0.002 0.000 0.256 161 Y C 0.767 176.703 175.900 0.060 0.000 1.159 161 Y CA 0.293 58.455 58.100 0.103 0.000 1.261 161 Y CB 0.082 38.635 38.460 0.154 0.000 1.119 161 Y HN 0.504 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.501 120.400 0.169 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.348 56.287 0.102 0.000 0.838 162 K CB 0.000 32.529 32.500 0.048 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543