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 1c61_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTARTGTWDA 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 0.000 175.782 176.300 -0.863 0.000 1.140 1 M CA 0.000 54.766 55.300 -0.890 0.000 0.988 1 M CB 0.000 31.595 32.600 -1.675 0.000 1.302 2 N N 1.403 119.681 118.700 -0.703 0.000 3.106 2 N HA 0.476 5.216 4.740 -0.001 0.000 0.253 2 N C -0.157 175.212 175.510 -0.235 0.000 1.506 2 N CA -0.708 52.162 53.050 -0.301 0.000 0.876 2 N CB 0.204 38.666 38.487 -0.043 0.000 1.452 2 N HN 0.555 nan 8.380 nan 0.000 0.542 3 I N -0.257 120.299 120.570 -0.022 0.000 2.264 3 I HA -0.003 4.167 4.170 -0.001 0.000 0.248 3 I C 1.191 177.197 176.117 -0.186 0.000 1.111 3 I CA 1.327 62.569 61.300 -0.098 0.000 1.382 3 I CB -0.689 37.221 38.000 -0.151 0.000 1.060 3 I HN 0.612 nan 8.210 nan 0.000 0.418 4 F N 0.952 120.851 119.950 -0.084 0.000 2.102 4 F HA -0.171 4.355 4.527 -0.000 0.000 0.298 4 F C 2.521 178.375 175.800 0.090 0.000 1.105 4 F CA 1.866 59.874 58.000 0.013 0.000 1.239 4 F CB -0.667 38.326 39.000 -0.012 0.000 0.991 4 F HN 0.116 nan 8.300 nan 0.000 0.474 5 E N -0.224 120.046 120.200 0.116 0.000 2.106 5 E HA -0.244 4.105 4.350 -0.001 0.000 0.192 5 E C 2.199 178.748 176.600 -0.086 0.000 0.984 5 E CA 1.149 57.546 56.400 -0.005 0.000 0.806 5 E CB -0.263 29.356 29.700 -0.134 0.000 0.750 5 E HN 0.422 nan 8.360 nan 0.000 0.458 6 M N 0.687 120.158 119.600 -0.216 0.000 2.067 6 M HA -0.191 4.288 4.480 -0.001 0.000 0.260 6 M C 2.096 178.325 176.300 -0.119 0.000 1.069 6 M CA 1.583 56.679 55.300 -0.341 0.000 1.117 6 M CB -0.014 32.351 32.600 -0.393 0.000 1.334 6 M HN 0.130 nan 8.290 nan 0.000 0.407 7 L N -0.256 120.925 121.223 -0.070 0.000 2.201 7 L HA -0.165 4.174 4.340 -0.001 0.000 0.212 7 L C 2.547 179.381 176.870 -0.060 0.000 1.105 7 L CA 0.759 55.556 54.840 -0.071 0.000 0.775 7 L CB -0.531 41.413 42.059 -0.192 0.000 0.913 7 L HN 0.331 nan 8.230 nan 0.000 0.440 8 R N 0.832 121.321 120.500 -0.018 0.000 2.115 8 R HA -0.110 4.229 4.340 -0.001 0.000 0.230 8 R C 1.927 178.196 176.300 -0.051 0.000 1.111 8 R CA 1.507 57.531 56.100 -0.127 0.000 0.976 8 R CB -0.462 29.808 30.300 -0.049 0.000 0.870 8 R HN 0.276 nan 8.270 nan 0.000 0.445 9 I N 0.333 120.917 120.570 0.023 0.000 2.233 9 I HA -0.207 3.963 4.170 -0.001 0.000 0.243 9 I C 1.411 177.586 176.117 0.095 0.000 1.093 9 I CA 1.495 62.843 61.300 0.081 0.000 1.380 9 I CB -0.243 37.867 38.000 0.183 0.000 1.067 9 I HN 0.153 nan 8.210 nan 0.000 0.413 10 D N 0.320 120.802 120.400 0.137 0.000 2.183 10 D HA -0.118 4.522 4.640 -0.001 0.000 0.203 10 D C 2.053 178.406 176.300 0.089 0.000 0.969 10 D CA 0.998 55.081 54.000 0.137 0.000 0.842 10 D CB -0.010 40.907 40.800 0.196 0.000 0.957 10 D HN 0.308 nan 8.370 nan 0.000 0.484 11 E N -0.035 120.196 120.200 0.052 0.000 2.364 11 E HA 0.204 4.554 4.350 -0.001 0.000 0.196 11 E C 1.391 178.005 176.600 0.022 0.000 0.990 11 E CA 0.477 56.922 56.400 0.076 0.000 0.886 11 E CB 0.646 30.393 29.700 0.079 0.000 0.866 11 E HN 0.188 nan 8.360 nan 0.000 0.493 12 G N 1.553 110.331 108.800 -0.036 0.000 2.698 12 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.233 12 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.233 12 G C -0.858 173.986 174.900 -0.094 0.000 1.352 12 G CA -0.068 44.989 45.100 -0.071 0.000 0.879 12 G HN 0.210 nan 8.290 nan 0.000 0.567 13 L N -0.176 120.989 121.223 -0.098 0.000 2.482 13 L HA 0.866 5.205 4.340 -0.001 0.000 0.269 13 L C -0.204 176.622 176.870 -0.073 0.000 0.967 13 L CA -0.573 54.224 54.840 -0.072 0.000 0.851 13 L CB 1.714 43.733 42.059 -0.068 0.000 1.242 13 L HN 0.798 nan 8.230 nan 0.000 0.404 14 R N 5.059 125.544 120.500 -0.025 0.000 2.575 14 R HA 0.501 4.841 4.340 -0.001 0.000 0.293 14 R C 0.184 176.549 176.300 0.109 0.000 0.983 14 R CA -0.705 55.382 56.100 -0.022 0.000 0.887 14 R CB 1.977 32.150 30.300 -0.212 0.000 1.184 14 R HN 0.707 nan 8.270 nan 0.000 0.445 15 L N 1.145 122.411 121.223 0.072 0.000 2.558 15 L HA 0.178 4.518 4.340 -0.001 0.000 0.225 15 L C 0.814 177.740 176.870 0.094 0.000 1.128 15 L CA 0.726 55.612 54.840 0.077 0.000 0.868 15 L CB -0.074 42.010 42.059 0.041 0.000 1.006 15 L HN 0.361 nan 8.230 nan 0.000 0.454 16 K N 1.026 121.504 120.400 0.129 0.000 2.328 16 K HA 0.393 4.713 4.320 -0.001 0.000 0.246 16 K C -0.365 176.362 176.600 0.212 0.000 0.955 16 K CA -0.836 55.527 56.287 0.128 0.000 0.817 16 K CB 2.309 34.867 32.500 0.097 0.000 1.208 16 K HN -0.144 nan 8.250 nan 0.000 0.432 17 I N 4.235 124.887 120.570 0.137 0.000 2.845 17 I HA -0.132 4.037 4.170 -0.001 0.000 0.296 17 I C -0.019 176.246 176.117 0.248 0.000 1.216 17 I CA 0.613 61.989 61.300 0.127 0.000 1.438 17 I CB -0.179 37.832 38.000 0.019 0.000 1.342 17 I HN 0.549 nan 8.210 nan 0.000 0.577 18 Y N 4.105 124.510 120.300 0.175 0.000 2.677 18 Y HA 0.667 5.217 4.550 -0.001 0.000 0.334 18 Y C -1.190 174.821 175.900 0.185 0.000 1.154 18 Y CA -1.580 56.617 58.100 0.162 0.000 1.070 18 Y CB 0.933 39.450 38.460 0.095 0.000 1.294 18 Y HN 0.250 nan 8.280 nan 0.000 0.475 19 K N 1.874 122.417 120.400 0.238 0.000 2.182 19 K HA 0.241 4.561 4.320 -0.001 0.000 0.262 19 K C -0.955 175.726 176.600 0.136 0.000 0.957 19 K CA -0.884 55.417 56.287 0.024 0.000 0.842 19 K CB 1.340 33.791 32.500 -0.082 0.000 1.099 19 K HN 0.834 nan 8.250 nan 0.000 0.438 20 D N 0.368 120.786 120.400 0.030 0.000 2.425 20 D HA -0.066 4.574 4.640 -0.001 0.000 0.274 20 D C 1.150 177.473 176.300 0.039 0.000 1.242 20 D CA -0.164 53.916 54.000 0.132 0.000 1.060 20 D CB -0.068 40.800 40.800 0.113 0.000 1.112 20 D HN 0.566 nan 8.370 nan 0.000 0.561 21 T N -2.903 111.682 114.554 0.051 0.000 2.929 21 T HA -0.133 4.217 4.350 -0.001 0.000 0.271 21 T C 1.013 175.668 174.700 -0.075 0.000 1.085 21 T CA 0.937 63.040 62.100 0.004 0.000 1.125 21 T CB -0.235 68.654 68.868 0.035 0.000 0.874 21 T HN 0.382 nan 8.240 nan 0.000 0.494 22 E N 0.870 120.975 120.200 -0.159 0.000 2.479 22 E HA 0.267 4.617 4.350 -0.001 0.000 0.193 22 E C 1.593 177.829 176.600 -0.607 0.000 1.049 22 E CA 0.548 56.734 56.400 -0.357 0.000 0.870 22 E CB 0.123 29.517 29.700 -0.510 0.000 0.944 22 E HN 0.741 nan 8.360 nan 0.000 0.492 23 G N 1.063 109.594 108.800 -0.447 0.000 2.141 23 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.231 23 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.231 23 G C -0.316 174.282 174.900 -0.503 0.000 0.984 23 G CA -0.147 44.697 45.100 -0.426 0.000 0.660 23 G HN 0.136 nan 8.290 nan 0.000 0.525 24 Y N -0.387 119.805 120.300 -0.180 0.000 2.352 24 Y HA 0.649 5.199 4.550 -0.001 0.000 0.326 24 Y C 0.688 176.441 175.900 -0.244 0.000 1.166 24 Y CA -1.957 56.007 58.100 -0.227 0.000 1.182 24 Y CB 0.510 38.900 38.460 -0.116 0.000 1.216 24 Y HN 0.145 nan 8.280 nan 0.000 0.474 25 Y N 1.323 121.681 120.300 0.097 0.000 2.544 25 Y HA 0.279 4.828 4.550 -0.001 0.000 0.330 25 Y C 0.584 176.409 175.900 -0.125 0.000 1.136 25 Y CA 0.081 58.158 58.100 -0.037 0.000 1.417 25 Y CB 0.137 38.591 38.460 -0.010 0.000 1.229 25 Y HN 0.510 nan 8.280 nan 0.000 0.532 26 T N 4.533 118.993 114.554 -0.156 0.000 2.864 26 T HA 0.705 5.054 4.350 -0.001 0.000 0.299 26 T C -1.233 173.182 174.700 -0.475 0.000 1.166 26 T CA -0.713 61.177 62.100 -0.351 0.000 1.007 26 T CB 2.077 70.582 68.868 -0.606 0.000 1.219 26 T HN 0.497 nan 8.240 nan 0.000 0.506 27 I N -0.307 120.173 120.570 -0.150 0.000 3.102 27 I HA 0.582 4.751 4.170 -0.001 0.000 0.310 27 I C 0.615 176.898 176.117 0.276 0.000 1.246 27 I CA 0.299 61.660 61.300 0.102 0.000 0.979 27 I CB 1.688 39.754 38.000 0.110 0.000 1.267 27 I HN 0.913 nan 8.210 nan 0.000 0.451 28 G N 4.696 113.681 108.800 0.308 0.000 2.536 28 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.280 28 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.280 28 G C -0.041 174.985 174.900 0.210 0.000 1.152 28 G CA 0.334 45.559 45.100 0.210 0.000 0.970 28 G HN 0.706 nan 8.290 nan 0.000 0.549 29 I N 2.810 123.456 120.570 0.127 0.000 2.373 29 I HA 0.469 4.639 4.170 -0.001 0.000 0.287 29 I C 1.429 177.701 176.117 0.257 0.000 1.124 29 I CA 0.825 62.124 61.300 -0.002 0.000 1.273 29 I CB 0.090 37.759 38.000 -0.551 0.000 1.578 29 I HN 1.788 nan 8.210 nan 0.000 0.572 30 G N 2.423 111.441 108.800 0.362 0.000 2.176 30 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.252 30 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.252 30 G C 0.155 175.229 174.900 0.289 0.000 1.024 30 G CA -0.033 45.308 45.100 0.402 0.000 0.755 30 G HN 0.733 nan 8.290 nan 0.000 0.507 31 H N -0.261 118.909 119.070 0.167 0.000 2.969 31 H HA 0.531 5.087 4.556 -0.001 0.000 0.269 31 H C 0.770 176.092 175.328 -0.011 0.000 1.223 31 H CA -0.770 55.318 56.048 0.065 0.000 1.400 31 H CB 0.268 30.088 29.762 0.098 0.000 1.500 31 H HN 0.400 nan 8.280 nan 0.000 0.486 32 L N 5.220 126.208 121.223 -0.391 0.000 2.499 32 L HA 0.032 4.372 4.340 -0.001 0.000 0.273 32 L C -0.128 176.573 176.870 -0.283 0.000 1.195 32 L CA 0.531 55.211 54.840 -0.266 0.000 0.882 32 L CB 0.365 42.285 42.059 -0.232 0.000 1.133 32 L HN 0.853 nan 8.230 nan 0.000 0.483 33 L N 2.966 124.141 121.223 -0.081 0.000 2.362 33 L HA 0.287 4.626 4.340 -0.001 0.000 0.204 33 L C 0.734 177.590 176.870 -0.023 0.000 1.060 33 L CA 0.589 55.424 54.840 -0.007 0.000 0.827 33 L CB 0.105 42.204 42.059 0.067 0.000 1.027 33 L HN 0.794 nan 8.230 nan 0.000 0.474 34 T N -1.765 112.786 114.554 -0.004 0.000 2.886 34 T HA 0.210 4.559 4.350 -0.001 0.000 0.330 34 T C -0.372 174.281 174.700 -0.079 0.000 1.488 34 T CA -0.613 61.470 62.100 -0.028 0.000 1.054 34 T CB 1.603 70.499 68.868 0.046 0.000 1.348 34 T HN -0.036 nan 8.240 nan 0.000 0.489 35 K N 1.063 121.334 120.400 -0.215 0.000 2.426 35 K HA 0.204 4.523 4.320 -0.001 0.000 0.193 35 K C 0.929 177.508 176.600 -0.034 0.000 1.028 35 K CA -0.039 56.001 56.287 -0.412 0.000 1.047 35 K CB 0.323 32.444 32.500 -0.630 0.000 0.821 35 K HN 0.457 nan 8.250 nan 0.000 0.513 36 S N 1.302 117.025 115.700 0.037 0.000 2.576 36 S HA 0.128 4.598 4.470 -0.001 0.000 0.276 36 S C -1.884 172.828 174.600 0.187 0.000 1.339 36 S CA -1.395 56.864 58.200 0.098 0.000 1.039 36 S CB 0.823 64.067 63.200 0.075 0.000 0.902 36 S HN -0.120 nan 8.310 nan 0.000 0.516 37 P HA 0.074 nan 4.420 nan 0.000 0.233 37 P C 0.039 177.518 177.300 0.298 0.000 1.167 37 P CA 0.406 63.605 63.100 0.165 0.000 0.770 37 P CB 0.068 31.828 31.700 0.100 0.000 0.837 38 S N 0.003 115.853 115.700 0.251 0.000 2.474 38 S HA 0.148 4.618 4.470 -0.001 0.000 0.276 38 S C 1.064 175.705 174.600 0.069 0.000 1.227 38 S CA -0.627 57.673 58.200 0.166 0.000 1.050 38 S CB -0.017 63.226 63.200 0.073 0.000 0.939 38 S HN -0.117 nan 8.310 nan 0.000 0.490 39 L N 6.188 127.365 121.223 -0.077 0.000 2.156 39 L HA 0.046 4.386 4.340 -0.001 0.000 0.208 39 L C 1.906 178.622 176.870 -0.258 0.000 1.095 39 L CA 1.717 56.291 54.840 -0.445 0.000 0.770 39 L CB -0.611 41.244 42.059 -0.339 0.000 0.914 39 L HN 0.762 nan 8.230 nan 0.000 0.439 40 N N -0.221 118.410 118.700 -0.114 0.000 2.166 40 N HA -0.176 4.563 4.740 -0.001 0.000 0.186 40 N C 1.754 177.224 175.510 -0.066 0.000 1.019 40 N CA 1.204 54.208 53.050 -0.077 0.000 0.856 40 N CB -0.100 38.364 38.487 -0.038 0.000 0.993 40 N HN 0.529 nan 8.380 nan 0.000 0.426 41 A N 1.253 124.044 122.820 -0.048 0.000 1.930 41 A HA 0.064 4.384 4.320 -0.001 0.000 0.217 41 A C 2.352 179.911 177.584 -0.041 0.000 1.175 41 A CA 1.466 53.489 52.037 -0.024 0.000 0.627 41 A CB -0.478 18.530 19.000 0.013 0.000 0.815 41 A HN 0.333 nan 8.150 nan 0.000 0.443 42 A N -0.090 122.669 122.820 -0.100 0.000 1.898 42 A HA -0.119 4.201 4.320 -0.001 0.000 0.216 42 A C 2.082 179.605 177.584 -0.102 0.000 1.181 42 A CA 1.786 53.752 52.037 -0.118 0.000 0.620 42 A CB -0.380 18.390 19.000 -0.384 0.000 0.819 42 A HN 0.505 nan 8.150 nan 0.000 0.442 43 K N -0.428 119.894 120.400 -0.130 0.000 2.097 43 K HA -0.093 4.226 4.320 -0.001 0.000 0.206 43 K C 2.430 179.004 176.600 -0.044 0.000 1.049 43 K CA 1.314 57.551 56.287 -0.084 0.000 0.933 43 K CB -0.169 32.280 32.500 -0.086 0.000 0.717 43 K HN 0.441 nan 8.250 nan 0.000 0.442 44 S N 0.722 116.399 115.700 -0.038 0.000 2.355 44 S HA -0.137 4.332 4.470 -0.001 0.000 0.222 44 S C 1.762 176.356 174.600 -0.010 0.000 1.031 44 S CA 1.103 59.291 58.200 -0.020 0.000 0.993 44 S CB -0.079 63.111 63.200 -0.017 0.000 0.859 44 S HN 0.197 nan 8.310 nan 0.000 0.453 45 E N 0.976 121.173 120.200 -0.006 0.000 2.085 45 E HA -0.137 4.213 4.350 -0.001 0.000 0.194 45 E C 2.107 178.721 176.600 0.024 0.000 0.994 45 E CA 0.956 57.364 56.400 0.013 0.000 0.801 45 E CB -0.661 29.052 29.700 0.021 0.000 0.743 45 E HN 0.479 nan 8.360 nan 0.000 0.453 46 L N 1.981 123.212 121.223 0.013 0.000 2.017 46 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 46 L C 1.507 178.376 176.870 -0.000 0.000 1.073 46 L CA 1.994 56.842 54.840 0.014 0.000 0.745 46 L CB -0.552 41.509 42.059 0.003 0.000 0.894 46 L HN -0.105 nan 8.230 nan 0.000 0.432 47 D N -0.368 120.028 120.400 -0.006 0.000 2.178 47 D HA -0.213 4.427 4.640 -0.001 0.000 0.201 47 D C 2.119 178.416 176.300 -0.004 0.000 0.980 47 D CA 1.362 55.358 54.000 -0.007 0.000 0.842 47 D CB -0.091 40.703 40.800 -0.009 0.000 0.948 47 D HN 0.459 nan 8.370 nan 0.000 0.472 48 K N 0.719 121.118 120.400 -0.000 0.000 2.057 48 K HA -0.053 4.267 4.320 -0.001 0.000 0.206 48 K C 1.907 178.509 176.600 0.004 0.000 1.050 48 K CA 1.297 57.586 56.287 0.003 0.000 0.935 48 K CB -0.005 32.499 32.500 0.007 0.000 0.715 48 K HN 0.024 nan 8.250 nan 0.000 0.439 49 A N 0.746 123.570 122.820 0.006 0.000 2.014 49 A HA -0.007 4.313 4.320 -0.001 0.000 0.218 49 A C 1.882 179.450 177.584 -0.026 0.000 1.163 49 A CA 0.824 52.858 52.037 -0.005 0.000 0.652 49 A CB -0.190 18.801 19.000 -0.015 0.000 0.808 49 A HN 0.300 nan 8.150 nan 0.000 0.449 50 I N -1.700 118.857 120.570 -0.022 0.000 3.035 50 I HA 0.124 4.294 4.170 -0.001 0.000 0.271 50 I C 1.822 177.933 176.117 -0.011 0.000 1.190 50 I CA 1.451 62.738 61.300 -0.021 0.000 1.472 50 I CB -1.183 36.806 38.000 -0.018 0.000 1.116 50 I HN 0.495 nan 8.210 nan 0.000 0.443 51 G N 2.624 111.419 108.800 -0.008 0.000 2.141 51 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.231 51 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.231 51 G C 0.371 175.268 174.900 -0.004 0.000 0.984 51 G CA 0.367 45.464 45.100 -0.005 0.000 0.660 51 G HN 0.577 nan 8.290 nan 0.000 0.525 52 R N -1.891 118.606 120.500 -0.005 0.000 2.741 52 R HA 0.542 4.882 4.340 -0.001 0.000 0.274 52 R C -1.266 175.031 176.300 -0.005 0.000 1.029 52 R CA -0.963 55.135 56.100 -0.004 0.000 0.880 52 R CB 0.130 30.428 30.300 -0.003 0.000 1.264 52 R HN 0.076 nan 8.270 nan 0.000 0.465 53 N N 1.061 119.758 118.700 -0.005 0.000 2.415 53 N HA 0.030 4.770 4.740 -0.001 0.000 0.250 53 N C 0.329 175.836 175.510 -0.005 0.000 1.127 53 N CA 0.266 53.312 53.050 -0.006 0.000 0.945 53 N CB 1.326 39.810 38.487 -0.006 0.000 1.196 53 N HN 0.691 nan 8.380 nan 0.000 0.499 54 T N 0.481 115.031 114.554 -0.007 0.000 3.067 54 T HA -0.017 4.333 4.350 -0.001 0.000 0.257 54 T C 0.912 175.609 174.700 -0.004 0.000 1.105 54 T CA 0.321 62.419 62.100 -0.004 0.000 1.104 54 T CB -0.184 68.682 68.868 -0.003 0.000 0.925 54 T HN 0.564 nan 8.240 nan 0.000 0.498 55 N N 0.915 119.610 118.700 -0.009 0.000 2.741 55 N HA -0.178 4.562 4.740 -0.001 0.000 0.251 55 N C 0.969 176.472 175.510 -0.012 0.000 1.112 55 N CA 1.548 54.592 53.050 -0.011 0.000 0.750 55 N CB -1.616 36.868 38.487 -0.006 0.000 1.119 55 N HN 1.215 nan 8.380 nan 0.000 0.561 56 G N -2.583 106.209 108.800 -0.013 0.000 2.159 56 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.256 56 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.256 56 G C 0.051 174.960 174.900 0.015 0.000 0.977 56 G CA 0.736 45.830 45.100 -0.010 0.000 0.652 56 G HN 1.395 nan 8.290 nan 0.000 0.531 57 V N 1.557 121.480 119.914 0.016 0.000 2.709 57 V HA 0.858 4.977 4.120 -0.001 0.000 0.308 57 V C 0.020 176.128 176.094 0.022 0.000 1.062 57 V CA -0.454 61.862 62.300 0.027 0.000 0.901 57 V CB 1.772 33.608 31.823 0.022 0.000 1.003 57 V HN 0.931 nan 8.190 nan 0.000 0.425 58 I N 2.892 123.480 120.570 0.030 0.000 3.108 58 I HA 0.837 5.006 4.170 -0.001 0.000 0.312 58 I C 0.097 176.228 176.117 0.024 0.000 1.095 58 I CA -0.593 60.721 61.300 0.023 0.000 1.000 58 I CB 2.325 40.339 38.000 0.023 0.000 1.229 58 I HN 0.692 nan 8.210 nan 0.000 0.454 59 T N -1.159 113.406 114.554 0.018 0.000 2.881 59 T HA 0.298 4.648 4.350 -0.001 0.000 0.278 59 T C 0.778 175.491 174.700 0.022 0.000 0.982 59 T CA -0.471 61.639 62.100 0.017 0.000 0.989 59 T CB 1.850 70.725 68.868 0.012 0.000 1.058 59 T HN 0.913 nan 8.240 nan 0.000 0.529 60 K N 0.203 120.614 120.400 0.019 0.000 2.063 60 K HA -0.188 4.132 4.320 -0.001 0.000 0.208 60 K C 1.664 178.282 176.600 0.030 0.000 1.048 60 K CA 1.808 58.108 56.287 0.021 0.000 0.928 60 K CB -0.315 32.193 32.500 0.013 0.000 0.713 60 K HN 0.624 nan 8.250 nan 0.000 0.442 61 D N 0.737 121.151 120.400 0.024 0.000 2.104 61 D HA -0.161 4.478 4.640 -0.001 0.000 0.194 61 D C 1.771 178.092 176.300 0.034 0.000 0.994 61 D CA 1.311 55.327 54.000 0.027 0.000 0.830 61 D CB 0.002 40.811 40.800 0.016 0.000 0.959 61 D HN 0.384 nan 8.370 nan 0.000 0.452 62 E N 0.389 120.605 120.200 0.026 0.000 2.110 62 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 62 E C 2.085 178.704 176.600 0.032 0.000 0.988 62 E CA 0.869 57.281 56.400 0.020 0.000 0.804 62 E CB -0.010 29.696 29.700 0.010 0.000 0.745 62 E HN 0.175 nan 8.360 nan 0.000 0.458 63 A N 1.267 124.114 122.820 0.045 0.000 1.933 63 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 63 A C 1.871 179.531 177.584 0.127 0.000 1.175 63 A CA 1.463 53.540 52.037 0.068 0.000 0.628 63 A CB -0.354 18.681 19.000 0.060 0.000 0.814 63 A HN 0.160 nan 8.150 nan 0.000 0.444 64 E N -0.673 119.604 120.200 0.129 0.000 2.208 64 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 64 E C 2.018 178.752 176.600 0.224 0.000 0.988 64 E CA 1.058 57.589 56.400 0.219 0.000 0.828 64 E CB -0.046 29.743 29.700 0.149 0.000 0.763 64 E HN 0.643 nan 8.360 nan 0.000 0.478 65 K N 0.848 121.325 120.400 0.129 0.000 2.025 65 K HA -0.093 4.226 4.320 -0.001 0.000 0.207 65 K C 2.060 178.727 176.600 0.111 0.000 1.049 65 K CA 0.764 57.107 56.287 0.094 0.000 0.933 65 K CB 0.039 32.565 32.500 0.044 0.000 0.714 65 K HN 0.079 nan 8.250 nan 0.000 0.438 66 L N 0.263 121.539 121.223 0.087 0.000 2.083 66 L HA -0.185 4.155 4.340 -0.001 0.000 0.209 66 L C 2.420 179.449 176.870 0.265 0.000 1.083 66 L CA 0.966 55.837 54.840 0.050 0.000 0.752 66 L CB -0.485 41.485 42.059 -0.147 0.000 0.899 66 L HN 0.224 nan 8.230 nan 0.000 0.433 67 F N 1.438 121.487 119.950 0.165 0.000 2.102 67 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 67 F C 2.439 178.425 175.800 0.310 0.000 1.105 67 F CA 1.445 59.610 58.000 0.274 0.000 1.239 67 F CB -0.523 38.628 39.000 0.252 0.000 0.991 67 F HN 0.094 nan 8.300 nan 0.000 0.474 68 N N 0.554 119.406 118.700 0.253 0.000 2.104 68 N HA -0.204 4.535 4.740 -0.001 0.000 0.190 68 N C 1.879 177.460 175.510 0.120 0.000 1.024 68 N CA 1.643 54.800 53.050 0.178 0.000 0.853 68 N CB -0.511 38.052 38.487 0.127 0.000 1.008 68 N HN 0.520 nan 8.380 nan 0.000 0.424 69 Q N 0.272 120.147 119.800 0.125 0.000 2.050 69 Q HA -0.120 4.220 4.340 -0.001 0.000 0.202 69 Q C 1.181 177.241 176.000 0.101 0.000 0.980 69 Q CA 1.218 57.079 55.803 0.096 0.000 0.840 69 Q CB -0.035 28.754 28.738 0.085 0.000 0.898 69 Q HN 0.328 nan 8.270 nan 0.000 0.424 70 D N -0.175 120.328 120.400 0.172 0.000 2.144 70 D HA -0.113 4.527 4.640 -0.001 0.000 0.199 70 D C 1.928 178.324 176.300 0.160 0.000 0.984 70 D CA 0.771 54.873 54.000 0.170 0.000 0.834 70 D CB -0.070 40.918 40.800 0.313 0.000 0.955 70 D HN 0.045 nan 8.370 nan 0.000 0.465 71 V N 1.123 121.077 119.914 0.067 0.000 2.307 71 V HA -0.197 3.922 4.120 -0.001 0.000 0.245 71 V C 2.216 178.269 176.094 -0.069 0.000 1.045 71 V CA 1.584 63.814 62.300 -0.116 0.000 1.024 71 V CB -0.335 31.084 31.823 -0.674 0.000 0.651 71 V HN 0.145 nan 8.190 nan 0.000 0.449 72 D N 0.236 120.619 120.400 -0.028 0.000 2.116 72 D HA -0.196 4.444 4.640 -0.001 0.000 0.193 72 D C 2.205 178.495 176.300 -0.016 0.000 0.998 72 D CA 1.852 55.850 54.000 -0.004 0.000 0.836 72 D CB 0.022 40.839 40.800 0.029 0.000 0.951 72 D HN 0.397 nan 8.370 nan 0.000 0.449 73 A N 0.884 123.702 122.820 -0.004 0.000 1.940 73 A HA -0.084 4.236 4.320 -0.001 0.000 0.219 73 A C 2.371 179.931 177.584 -0.040 0.000 1.176 73 A CA 2.428 54.453 52.037 -0.020 0.000 0.631 73 A CB -0.701 18.290 19.000 -0.015 0.000 0.814 73 A HN 0.314 nan 8.150 nan 0.000 0.446 74 A N -0.513 122.293 122.820 -0.023 0.000 1.877 74 A HA -0.005 4.315 4.320 -0.001 0.000 0.216 74 A C 2.239 179.773 177.584 -0.083 0.000 1.186 74 A CA 1.818 53.840 52.037 -0.026 0.000 0.620 74 A CB -1.000 18.044 19.000 0.073 0.000 0.822 74 A HN 0.408 nan 8.150 nan 0.000 0.443 75 V N 0.347 120.204 119.914 -0.095 0.000 2.287 75 V HA -0.260 3.860 4.120 -0.001 0.000 0.248 75 V C 2.711 178.695 176.094 -0.184 0.000 1.053 75 V CA 2.131 64.330 62.300 -0.169 0.000 1.027 75 V CB -0.838 30.917 31.823 -0.112 0.000 0.646 75 V HN 0.464 nan 8.190 nan 0.000 0.447 76 R N 0.371 120.805 120.500 -0.111 0.000 2.120 76 R HA -0.077 4.262 4.340 -0.001 0.000 0.234 76 R C 2.437 178.676 176.300 -0.103 0.000 1.123 76 R CA 1.402 57.445 56.100 -0.096 0.000 0.975 76 R CB -1.154 29.112 30.300 -0.057 0.000 0.866 76 R HN 0.599 nan 8.270 nan 0.000 0.446 77 G N 1.207 109.948 108.800 -0.099 0.000 2.418 77 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.217 77 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.217 77 G C 1.614 176.445 174.900 -0.115 0.000 1.158 77 G CA 0.371 45.416 45.100 -0.092 0.000 0.771 77 G HN 0.192 nan 8.290 nan 0.000 0.545 78 I N 0.461 120.931 120.570 -0.167 0.000 2.127 78 I HA -0.173 3.997 4.170 -0.001 0.000 0.241 78 I C 2.673 178.669 176.117 -0.203 0.000 1.075 78 I CA 0.914 62.086 61.300 -0.212 0.000 1.334 78 I CB -0.162 37.597 38.000 -0.401 0.000 1.040 78 I HN 0.120 nan 8.210 nan 0.000 0.405 79 L N -0.021 121.061 121.223 -0.236 0.000 2.265 79 L HA -0.166 4.174 4.340 -0.001 0.000 0.215 79 L C 2.341 179.159 176.870 -0.086 0.000 1.117 79 L CA 1.166 55.911 54.840 -0.159 0.000 0.782 79 L CB -0.501 41.472 42.059 -0.143 0.000 0.914 79 L HN 0.238 nan 8.230 nan 0.000 0.441 80 R N -0.788 119.664 120.500 -0.080 0.000 2.300 80 R HA 0.059 4.399 4.340 -0.001 0.000 0.199 80 R C 0.713 176.987 176.300 -0.042 0.000 0.920 80 R CA -0.154 55.915 56.100 -0.051 0.000 1.046 80 R CB -0.031 30.241 30.300 -0.047 0.000 0.984 80 R HN 0.224 nan 8.270 nan 0.000 0.493 81 N N 1.047 119.716 118.700 -0.051 0.000 2.422 81 N HA 0.078 4.818 4.740 -0.001 0.000 0.264 81 N C 0.490 175.988 175.510 -0.021 0.000 1.063 81 N CA 0.062 53.091 53.050 -0.036 0.000 0.959 81 N CB 1.631 40.092 38.487 -0.043 0.000 1.087 81 N HN 0.055 nan 8.380 nan 0.000 0.483 82 A N 4.253 127.066 122.820 -0.013 0.000 2.070 82 A HA -0.139 4.180 4.320 -0.001 0.000 0.220 82 A C 1.629 179.216 177.584 0.005 0.000 1.159 82 A CA 1.376 53.411 52.037 -0.003 0.000 0.656 82 A CB 0.042 19.041 19.000 -0.002 0.000 0.800 82 A HN 0.662 nan 8.150 nan 0.000 0.453 83 K N -0.537 119.865 120.400 0.004 0.000 2.323 83 K HA 0.327 4.646 4.320 -0.001 0.000 0.197 83 K C 1.488 178.099 176.600 0.019 0.000 1.043 83 K CA 0.389 56.684 56.287 0.014 0.000 0.997 83 K CB -0.186 32.324 32.500 0.017 0.000 0.807 83 K HN 0.441 nan 8.250 nan 0.000 0.497 84 L N 0.536 121.763 121.223 0.007 0.000 2.127 84 L HA 0.056 4.396 4.340 -0.001 0.000 0.203 84 L C 2.383 179.281 176.870 0.046 0.000 1.080 84 L CA 0.782 55.631 54.840 0.014 0.000 0.768 84 L CB -0.279 41.764 42.059 -0.026 0.000 0.924 84 L HN 0.136 nan 8.230 nan 0.000 0.444 85 K N 0.681 121.096 120.400 0.025 0.000 2.059 85 K HA -0.198 4.121 4.320 -0.001 0.000 0.212 85 K C -0.586 176.081 176.600 0.113 0.000 1.050 85 K CA 1.888 58.208 56.287 0.055 0.000 0.927 85 K CB -0.823 31.686 32.500 0.015 0.000 0.714 85 K HN 0.192 nan 8.250 nan 0.000 0.447 86 P HA -0.093 nan 4.420 nan 0.000 0.220 86 P C 1.462 178.809 177.300 0.079 0.000 1.148 86 P CA 0.920 64.061 63.100 0.068 0.000 0.803 86 P CB 0.011 31.736 31.700 0.042 0.000 0.782 87 V N -1.149 118.820 119.914 0.092 0.000 2.379 87 V HA -0.232 3.887 4.120 -0.001 0.000 0.245 87 V C 2.505 178.663 176.094 0.108 0.000 1.044 87 V CA 1.528 63.882 62.300 0.090 0.000 1.036 87 V CB -1.498 30.377 31.823 0.087 0.000 0.664 87 V HN -0.013 nan 8.190 nan 0.000 0.453 88 Y N 1.600 121.909 120.300 0.016 0.000 2.114 88 Y HA -0.261 4.288 4.550 -0.002 0.000 0.284 88 Y C 2.354 178.264 175.900 0.018 0.000 1.143 88 Y CA 2.153 60.261 58.100 0.012 0.000 1.135 88 Y CB -0.310 38.149 38.460 -0.002 0.000 0.980 88 Y HN 0.274 nan 8.280 nan 0.000 0.499 89 D N -0.663 119.834 120.400 0.162 0.000 2.263 89 D HA -0.156 4.484 4.640 -0.001 0.000 0.208 89 D C 2.322 178.621 176.300 -0.002 0.000 0.971 89 D CA 1.489 55.530 54.000 0.068 0.000 0.867 89 D CB -0.376 40.485 40.800 0.101 0.000 0.929 89 D HN 0.491 nan 8.370 nan 0.000 0.492 90 S N -0.805 114.902 115.700 0.012 0.000 2.522 90 S HA 0.024 4.494 4.470 -0.001 0.000 0.227 90 S C 0.937 175.546 174.600 0.015 0.000 0.986 90 S CA -0.106 58.103 58.200 0.015 0.000 0.929 90 S CB -0.099 63.120 63.200 0.032 0.000 0.769 90 S HN 0.089 nan 8.310 nan 0.000 0.529 91 L N 2.840 124.038 121.223 -0.043 0.000 2.399 91 L HA 0.403 4.743 4.340 -0.001 0.000 0.265 91 L C 0.549 177.355 176.870 -0.106 0.000 1.089 91 L CA -1.026 53.789 54.840 -0.041 0.000 0.802 91 L CB 0.585 42.583 42.059 -0.101 0.000 1.180 91 L HN 0.338 nan 8.230 nan 0.000 0.454 92 D N 1.057 121.403 120.400 -0.090 0.000 2.384 92 D HA 0.060 4.699 4.640 -0.001 0.000 0.244 92 D C 0.783 176.979 176.300 -0.175 0.000 1.251 92 D CA -0.114 53.815 54.000 -0.118 0.000 0.961 92 D CB 1.300 42.029 40.800 -0.118 0.000 1.116 92 D HN 0.572 nan 8.370 nan 0.000 0.484 93 A N 0.537 123.275 122.820 -0.138 0.000 1.933 93 A HA -0.096 4.224 4.320 -0.001 0.000 0.218 93 A C 2.352 179.846 177.584 -0.151 0.000 1.175 93 A CA 1.422 53.389 52.037 -0.116 0.000 0.628 93 A CB -0.795 18.186 19.000 -0.032 0.000 0.814 93 A HN 0.432 nan 8.150 nan 0.000 0.444 94 V N -0.190 119.573 119.914 -0.252 0.000 2.323 94 V HA -0.217 3.902 4.120 -0.001 0.000 0.244 94 V C 2.567 178.387 176.094 -0.456 0.000 1.041 94 V CA 2.041 64.044 62.300 -0.495 0.000 1.025 94 V CB -0.810 30.564 31.823 -0.748 0.000 0.656 94 V HN 0.512 nan 8.190 nan 0.000 0.451 95 R N -0.124 120.158 120.500 -0.364 0.000 2.096 95 R HA -0.111 4.229 4.340 -0.001 0.000 0.235 95 R C 2.530 178.713 176.300 -0.195 0.000 1.127 95 R CA 1.313 57.237 56.100 -0.293 0.000 0.968 95 R CB -0.342 29.771 30.300 -0.312 0.000 0.861 95 R HN 0.463 nan 8.270 nan 0.000 0.440 96 R N 0.276 120.647 120.500 -0.216 0.000 2.105 96 R HA -0.101 4.239 4.340 -0.001 0.000 0.239 96 R C 2.309 178.598 176.300 -0.018 0.000 1.135 96 R CA 1.326 57.306 56.100 -0.201 0.000 0.967 96 R CB -0.329 29.727 30.300 -0.408 0.000 0.861 96 R HN 0.216 nan 8.270 nan 0.000 0.442 97 A N 1.192 123.981 122.820 -0.051 0.000 1.902 97 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 97 A C 2.369 179.963 177.584 0.016 0.000 1.181 97 A CA 1.690 53.744 52.037 0.029 0.000 0.623 97 A CB -0.622 18.463 19.000 0.141 0.000 0.818 97 A HN 0.404 nan 8.150 nan 0.000 0.443 98 A N -0.676 122.118 122.820 -0.043 0.000 1.908 98 A HA -0.079 4.241 4.320 -0.001 0.000 0.218 98 A C 2.123 179.727 177.584 0.034 0.000 1.181 98 A CA 1.796 53.844 52.037 0.017 0.000 0.627 98 A CB -0.572 18.424 19.000 -0.006 0.000 0.818 98 A HN 0.583 nan 8.150 nan 0.000 0.445 99 L N -0.216 121.024 121.223 0.028 0.000 2.093 99 L HA -0.031 4.308 4.340 -0.001 0.000 0.208 99 L C 2.209 179.103 176.870 0.039 0.000 1.085 99 L CA 1.440 56.297 54.840 0.030 0.000 0.755 99 L CB -0.358 41.768 42.059 0.112 0.000 0.904 99 L HN 0.442 nan 8.230 nan 0.000 0.435 100 I N -0.595 120.025 120.570 0.083 0.000 2.226 100 I HA -0.290 3.880 4.170 -0.001 0.000 0.245 100 I C 2.337 178.487 176.117 0.056 0.000 1.100 100 I CA 1.200 62.534 61.300 0.057 0.000 1.374 100 I CB -0.571 37.460 38.000 0.051 0.000 1.057 100 I HN 0.401 nan 8.210 nan 0.000 0.413 101 N N 1.384 120.114 118.700 0.049 0.000 2.069 101 N HA -0.190 4.550 4.740 -0.001 0.000 0.191 101 N C 1.965 177.543 175.510 0.114 0.000 1.031 101 N CA 1.739 54.838 53.050 0.081 0.000 0.852 101 N CB -0.083 38.471 38.487 0.111 0.000 1.018 101 N HN 0.285 nan 8.380 nan 0.000 0.423 102 M N -0.061 119.539 119.600 0.001 0.000 2.117 102 M HA -0.140 4.340 4.480 -0.001 0.000 0.262 102 M C 2.245 178.454 176.300 -0.151 0.000 1.065 102 M CA 1.131 56.321 55.300 -0.184 0.000 1.114 102 M CB -0.229 32.093 32.600 -0.463 0.000 1.361 102 M HN -0.062 nan 8.290 nan 0.000 0.408 103 V N -0.133 119.726 119.914 -0.092 0.000 2.343 103 V HA -0.269 3.850 4.120 -0.001 0.000 0.247 103 V C 2.129 178.236 176.094 0.022 0.000 1.051 103 V CA 1.897 64.156 62.300 -0.068 0.000 1.036 103 V CB -0.772 31.015 31.823 -0.060 0.000 0.654 103 V HN 0.368 nan 8.190 nan 0.000 0.451 104 F N 0.508 120.425 119.950 -0.056 0.000 2.126 104 F HA -0.261 4.265 4.527 -0.001 0.000 0.299 104 F C 2.584 178.391 175.800 0.011 0.000 1.096 104 F CA 2.423 60.417 58.000 -0.010 0.000 1.255 104 F CB -0.123 38.896 39.000 0.031 0.000 0.997 104 F HN 0.134 nan 8.300 nan 0.000 0.479 105 Q N 0.012 119.983 119.800 0.286 0.000 2.020 105 Q HA -0.163 4.176 4.340 -0.001 0.000 0.198 105 Q C 1.978 178.012 176.000 0.057 0.000 0.974 105 Q CA 1.891 57.820 55.803 0.211 0.000 0.829 105 Q CB -0.081 28.814 28.738 0.262 0.000 0.894 105 Q HN 0.599 nan 8.270 nan 0.000 0.433 106 M N -2.107 117.472 119.600 -0.035 0.000 2.333 106 M HA 0.393 4.873 4.480 -0.001 0.000 0.257 106 M C 0.471 176.727 176.300 -0.073 0.000 1.078 106 M CA 0.512 55.778 55.300 -0.058 0.000 1.005 106 M CB 1.158 33.694 32.600 -0.107 0.000 1.444 106 M HN 0.133 nan 8.290 nan 0.000 0.496 107 G N 2.555 111.300 108.800 -0.092 0.000 2.758 107 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.686 107 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.686 107 G C 0.053 174.895 174.900 -0.095 0.000 1.389 107 G CA 0.156 45.200 45.100 -0.093 0.000 0.845 107 G HN 0.714 nan 8.290 nan 0.000 0.572 108 E N -0.533 119.617 120.200 -0.084 0.000 2.058 108 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 108 E C 2.297 178.862 176.600 -0.058 0.000 0.997 108 E CA 2.202 58.556 56.400 -0.077 0.000 0.801 108 E CB -0.383 29.275 29.700 -0.070 0.000 0.746 108 E HN 0.582 nan 8.360 nan 0.000 0.450 109 T N 0.166 114.694 114.554 -0.043 0.000 2.708 109 T HA -0.104 4.246 4.350 -0.001 0.000 0.266 109 T C 1.700 176.402 174.700 0.004 0.000 1.037 109 T CA 1.427 63.517 62.100 -0.018 0.000 1.146 109 T CB -0.697 68.162 68.868 -0.015 0.000 0.865 109 T HN 0.485 nan 8.240 nan 0.000 0.435 110 G N 0.934 109.730 108.800 -0.006 0.000 2.433 110 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.216 110 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.216 110 G C 1.710 176.644 174.900 0.056 0.000 1.186 110 G CA 0.957 46.082 45.100 0.043 0.000 0.779 110 G HN 0.435 nan 8.290 nan 0.000 0.543 111 V N 1.689 121.515 119.914 -0.146 0.000 2.407 111 V HA -0.112 4.008 4.120 -0.001 0.000 0.248 111 V C 3.308 179.350 176.094 -0.086 0.000 1.055 111 V CA 1.836 63.927 62.300 -0.347 0.000 1.049 111 V CB -0.834 30.770 31.823 -0.365 0.000 0.662 111 V HN 0.472 nan 8.190 nan 0.000 0.455 112 A N 0.607 123.417 122.820 -0.017 0.000 2.076 112 A HA -0.084 4.235 4.320 -0.001 0.000 0.220 112 A C 2.284 179.925 177.584 0.095 0.000 1.160 112 A CA 1.644 53.697 52.037 0.027 0.000 0.653 112 A CB -0.899 18.105 19.000 0.007 0.000 0.801 112 A HN 0.561 nan 8.150 nan 0.000 0.455 113 G N -1.837 107.060 108.800 0.161 0.000 2.598 113 G HA2 0.076 4.035 3.960 -0.001 0.000 0.215 113 G HA3 0.076 4.035 3.960 -0.001 0.000 0.215 113 G C 0.345 175.384 174.900 0.232 0.000 1.131 113 G CA 0.026 45.233 45.100 0.178 0.000 0.785 113 G HN 0.364 nan 8.290 nan 0.000 0.539 114 F N 2.290 122.230 119.950 -0.017 0.000 2.733 114 F HA 0.254 4.780 4.527 -0.002 0.000 0.344 114 F C 1.949 177.752 175.800 0.004 0.000 1.179 114 F CA -0.671 57.326 58.000 -0.004 0.000 1.316 114 F CB -0.549 38.439 39.000 -0.019 0.000 1.577 114 F HN -0.087 nan 8.300 nan 0.000 0.591 115 T N -0.230 114.400 114.554 0.126 0.000 2.624 115 T HA -0.267 4.083 4.350 -0.001 0.000 0.268 115 T C 2.060 176.801 174.700 0.068 0.000 1.041 115 T CA 1.942 64.089 62.100 0.078 0.000 1.159 115 T CB -0.072 68.820 68.868 0.040 0.000 0.863 115 T HN 0.378 nan 8.240 nan 0.000 0.434 116 N N 1.052 119.782 118.700 0.051 0.000 2.084 116 N HA -0.042 4.698 4.740 -0.001 0.000 0.190 116 N C 2.203 177.754 175.510 0.068 0.000 1.030 116 N CA 1.194 54.268 53.050 0.041 0.000 0.849 116 N CB -0.602 37.894 38.487 0.015 0.000 1.012 116 N HN 0.279 nan 8.380 nan 0.000 0.423 117 S N 1.335 117.106 115.700 0.118 0.000 2.402 117 S HA 0.061 4.530 4.470 -0.001 0.000 0.229 117 S C 2.181 176.857 174.600 0.127 0.000 1.021 117 S CA 0.435 58.725 58.200 0.150 0.000 0.974 117 S CB -0.190 63.163 63.200 0.256 0.000 0.800 117 S HN 0.226 nan 8.310 nan 0.000 0.484 118 L N 1.043 122.341 121.223 0.124 0.000 2.017 118 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 118 L C 2.759 179.665 176.870 0.060 0.000 1.073 118 L CA 1.477 56.371 54.840 0.090 0.000 0.745 118 L CB -0.454 41.653 42.059 0.080 0.000 0.894 118 L HN 0.267 nan 8.230 nan 0.000 0.432 119 R N 0.179 120.706 120.500 0.046 0.000 2.081 119 R HA -0.173 4.166 4.340 -0.001 0.000 0.235 119 R C 2.341 178.636 176.300 -0.009 0.000 1.131 119 R CA 1.541 57.651 56.100 0.016 0.000 0.960 119 R CB -0.172 30.134 30.300 0.011 0.000 0.856 119 R HN 0.250 nan 8.270 nan 0.000 0.436 120 M N 0.483 120.083 119.600 0.000 0.000 2.117 120 M HA -0.183 4.297 4.480 -0.001 0.000 0.262 120 M C 2.222 178.483 176.300 -0.064 0.000 1.065 120 M CA 1.579 56.859 55.300 -0.034 0.000 1.114 120 M CB -0.162 32.440 32.600 0.004 0.000 1.361 120 M HN 0.210 nan 8.290 nan 0.000 0.408 121 L N -0.514 120.727 121.223 0.031 0.000 2.017 121 L HA -0.264 4.075 4.340 -0.001 0.000 0.208 121 L C 2.619 179.480 176.870 -0.014 0.000 1.073 121 L CA 1.565 56.462 54.840 0.095 0.000 0.745 121 L CB -0.698 41.471 42.059 0.183 0.000 0.894 121 L HN 0.388 nan 8.230 nan 0.000 0.432 122 Q N -0.058 119.738 119.800 -0.005 0.000 2.135 122 Q HA -0.262 4.078 4.340 -0.001 0.000 0.204 122 Q C 2.038 177.975 176.000 -0.106 0.000 0.981 122 Q CA 1.594 57.383 55.803 -0.024 0.000 0.856 122 Q CB 0.062 28.798 28.738 -0.004 0.000 0.902 122 Q HN 0.517 nan 8.270 nan 0.000 0.425 123 Q N -0.269 119.439 119.800 -0.153 0.000 2.444 123 Q HA 0.001 4.341 4.340 -0.001 0.000 0.206 123 Q C -0.360 175.410 176.000 -0.383 0.000 0.948 123 Q CA 0.306 55.985 55.803 -0.206 0.000 0.946 123 Q CB 0.418 29.060 28.738 -0.160 0.000 1.027 123 Q HN 0.218 nan 8.270 nan 0.000 0.513 124 K N 0.164 120.160 120.400 -0.674 0.000 3.192 124 K HA -0.189 4.131 4.320 -0.001 0.000 0.278 124 K C -0.616 175.128 176.600 -1.426 0.000 1.164 124 K CA 0.483 55.858 56.287 -1.521 0.000 0.816 124 K CB -1.227 30.722 32.500 -0.918 0.000 1.256 124 K HN 0.228 nan 8.250 nan 0.000 0.497 125 R N 0.294 120.321 120.500 -0.789 0.000 3.436 125 R HA 0.116 4.456 4.340 -0.001 0.000 0.247 125 R C 0.778 176.968 176.300 -0.182 0.000 1.434 125 R CA -0.330 55.526 56.100 -0.407 0.000 1.543 125 R CB -0.145 30.029 30.300 -0.211 0.000 1.289 125 R HN 0.270 nan 8.270 nan 0.000 0.664 126 W N 0.631 121.931 121.300 0.002 0.000 2.333 126 W HA -0.198 4.463 4.660 0.001 0.000 0.316 126 W C 1.289 177.814 176.519 0.010 0.000 1.215 126 W CA 0.354 57.701 57.345 0.004 0.000 1.278 126 W CB -0.036 29.422 29.460 -0.004 0.000 1.154 126 W HN 0.359 nan 8.180 nan 0.000 0.486 127 D N 0.268 120.801 120.400 0.222 0.000 2.144 127 D HA -0.150 4.490 4.640 -0.001 0.000 0.199 127 D C 1.745 178.097 176.300 0.087 0.000 0.984 127 D CA 1.501 55.578 54.000 0.130 0.000 0.834 127 D CB -0.484 40.369 40.800 0.088 0.000 0.955 127 D HN 0.301 nan 8.370 nan 0.000 0.465 128 E N 0.562 120.800 120.200 0.063 0.000 2.072 128 E HA -0.087 4.262 4.350 -0.001 0.000 0.191 128 E C 2.111 178.748 176.600 0.062 0.000 0.985 128 E CA 1.112 57.536 56.400 0.038 0.000 0.801 128 E CB -0.095 29.608 29.700 0.005 0.000 0.750 128 E HN 0.213 nan 8.360 nan 0.000 0.452 129 A N 1.395 124.273 122.820 0.097 0.000 1.902 129 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 129 A C 2.389 180.059 177.584 0.144 0.000 1.181 129 A CA 1.736 53.852 52.037 0.133 0.000 0.623 129 A CB -0.758 18.359 19.000 0.195 0.000 0.818 129 A HN 0.297 nan 8.150 nan 0.000 0.443 130 A N -0.677 122.226 122.820 0.139 0.000 1.902 130 A HA -0.004 4.315 4.320 -0.001 0.000 0.217 130 A C 2.234 179.852 177.584 0.058 0.000 1.181 130 A CA 1.820 53.926 52.037 0.115 0.000 0.623 130 A CB -0.875 18.188 19.000 0.104 0.000 0.818 130 A HN 0.388 nan 8.150 nan 0.000 0.443 131 V N 0.965 120.900 119.914 0.036 0.000 2.358 131 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 131 V C 2.467 178.554 176.094 -0.011 0.000 1.047 131 V CA 2.011 64.304 62.300 -0.012 0.000 1.035 131 V CB -0.874 30.945 31.823 -0.006 0.000 0.658 131 V HN 0.727 nan 8.190 nan 0.000 0.452 132 N N 0.208 118.927 118.700 0.032 0.000 2.188 132 N HA -0.113 4.626 4.740 -0.001 0.000 0.184 132 N C 1.878 177.437 175.510 0.082 0.000 1.018 132 N CA 1.245 54.318 53.050 0.039 0.000 0.858 132 N CB -0.029 38.491 38.487 0.055 0.000 0.989 132 N HN 0.418 nan 8.380 nan 0.000 0.426 133 L N 0.739 122.059 121.223 0.163 0.000 2.131 133 L HA -0.095 4.244 4.340 -0.001 0.000 0.210 133 L C 2.399 179.445 176.870 0.293 0.000 1.092 133 L CA 1.074 56.117 54.840 0.337 0.000 0.759 133 L CB -0.306 42.009 42.059 0.426 0.000 0.903 133 L HN 0.162 nan 8.230 nan 0.000 0.435 134 A N -0.593 122.236 122.820 0.015 0.000 2.167 134 A HA -0.077 4.242 4.320 -0.001 0.000 0.214 134 A C 1.273 178.709 177.584 -0.247 0.000 1.151 134 A CA 0.562 52.382 52.037 -0.361 0.000 0.735 134 A CB -0.230 18.290 19.000 -0.800 0.000 0.802 134 A HN 0.238 nan 8.150 nan 0.000 0.467 135 K N 1.832 122.188 120.400 -0.074 0.000 2.502 135 K HA 0.240 4.559 4.320 -0.001 0.000 0.244 135 K C -0.599 176.011 176.600 0.017 0.000 1.249 135 K CA 0.193 56.461 56.287 -0.033 0.000 1.193 135 K CB -0.121 32.354 32.500 -0.042 0.000 1.674 135 K HN 0.506 nan 8.250 nan 0.000 0.302 136 S N -1.257 114.511 115.700 0.114 0.000 2.570 136 S HA 0.282 4.752 4.470 -0.001 0.000 0.270 136 S C 0.502 175.240 174.600 0.230 0.000 1.149 136 S CA -1.186 57.102 58.200 0.147 0.000 0.837 136 S CB 1.904 65.275 63.200 0.284 0.000 1.124 136 S HN 0.470 nan 8.310 nan 0.000 0.465 137 R N -0.182 120.435 120.500 0.196 0.000 2.096 137 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 137 R C 1.830 178.300 176.300 0.284 0.000 1.127 137 R CA 1.906 58.123 56.100 0.195 0.000 0.968 137 R CB -0.473 29.924 30.300 0.162 0.000 0.861 137 R HN 0.784 nan 8.270 nan 0.000 0.440 138 W N 0.783 122.192 121.300 0.181 0.000 2.302 138 W HA -0.332 4.329 4.660 0.001 0.000 0.320 138 W C 1.863 178.489 176.519 0.178 0.000 1.241 138 W CA 2.071 59.540 57.345 0.206 0.000 1.264 138 W CB -1.021 28.633 29.460 0.324 0.000 1.154 138 W HN 0.226 nan 8.180 nan 0.000 0.483 139 Y N 1.324 121.643 120.300 0.031 0.000 2.242 139 Y HA -0.177 4.372 4.550 -0.000 0.000 0.291 139 Y C 2.152 177.969 175.900 -0.139 0.000 1.137 139 Y CA 2.643 60.586 58.100 -0.262 0.000 1.181 139 Y CB -0.896 37.501 38.460 -0.105 0.000 0.989 139 Y HN 0.016 nan 8.280 nan 0.000 0.527 140 N N -0.680 118.063 118.700 0.071 0.000 2.270 140 N HA -0.151 4.589 4.740 -0.001 0.000 0.181 140 N C 1.629 177.091 175.510 -0.079 0.000 1.016 140 N CA 1.218 54.266 53.050 -0.003 0.000 0.870 140 N CB -0.017 38.526 38.487 0.095 0.000 0.979 140 N HN 0.356 nan 8.380 nan 0.000 0.431 141 Q N -0.472 119.304 119.800 -0.041 0.000 2.123 141 Q HA 0.057 4.397 4.340 -0.001 0.000 0.196 141 Q C 0.484 176.427 176.000 -0.095 0.000 0.958 141 Q CA 1.073 56.855 55.803 -0.036 0.000 0.841 141 Q CB -0.035 28.728 28.738 0.042 0.000 0.915 141 Q HN 0.408 nan 8.270 nan 0.000 0.455 142 T N -1.434 113.017 114.554 -0.171 0.000 3.466 142 T HA 0.295 4.645 4.350 -0.001 0.000 0.297 142 T C -2.311 172.149 174.700 -0.401 0.000 1.640 142 T CA -1.590 60.387 62.100 -0.205 0.000 1.631 142 T CB 1.242 70.054 68.868 -0.093 0.000 0.928 142 T HN -0.104 nan 8.240 nan 0.000 0.688 143 P HA -0.080 nan 4.420 nan 0.000 0.216 143 P C 1.246 178.255 177.300 -0.486 0.000 1.153 143 P CA 1.065 63.724 63.100 -0.736 0.000 0.848 143 P CB 0.196 31.509 31.700 -0.645 0.000 0.787 144 N N -0.114 118.411 118.700 -0.292 0.000 2.069 144 N HA -0.159 4.580 4.740 -0.001 0.000 0.191 144 N C 1.979 177.382 175.510 -0.179 0.000 1.031 144 N CA 1.036 53.968 53.050 -0.197 0.000 0.852 144 N CB -0.858 37.547 38.487 -0.136 0.000 1.018 144 N HN 0.174 nan 8.380 nan 0.000 0.423 145 R N 0.812 121.215 120.500 -0.162 0.000 2.066 145 R HA 0.022 4.362 4.340 -0.001 0.000 0.232 145 R C 1.969 178.197 176.300 -0.119 0.000 1.131 145 R CA 1.279 57.331 56.100 -0.081 0.000 0.955 145 R CB -0.268 30.038 30.300 0.011 0.000 0.851 145 R HN 0.181 nan 8.270 nan 0.000 0.432 146 A N 1.559 124.141 122.820 -0.396 0.000 1.908 146 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 146 A C 2.061 179.478 177.584 -0.280 0.000 1.181 146 A CA 1.787 53.370 52.037 -0.757 0.000 0.627 146 A CB -0.403 17.729 19.000 -1.447 0.000 0.818 146 A HN 0.365 nan 8.150 nan 0.000 0.445 147 K N -0.789 119.512 120.400 -0.166 0.000 2.063 147 K HA -0.139 4.181 4.320 -0.001 0.000 0.208 147 K C 2.352 178.946 176.600 -0.011 0.000 1.048 147 K CA 1.530 57.810 56.287 -0.013 0.000 0.928 147 K CB -0.202 32.282 32.500 -0.027 0.000 0.713 147 K HN 0.407 nan 8.250 nan 0.000 0.442 148 R N 0.357 120.819 120.500 -0.062 0.000 2.081 148 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 148 R C 2.283 178.663 176.300 0.133 0.000 1.131 148 R CA 1.250 57.294 56.100 -0.094 0.000 0.960 148 R CB -0.344 29.742 30.300 -0.357 0.000 0.856 148 R HN 0.030 nan 8.270 nan 0.000 0.436 149 V N 1.155 121.205 119.914 0.226 0.000 2.453 149 V HA -0.184 3.935 4.120 -0.001 0.000 0.247 149 V C 2.199 178.457 176.094 0.273 0.000 1.048 149 V CA 1.463 63.968 62.300 0.341 0.000 1.049 149 V CB -0.319 31.794 31.823 0.483 0.000 0.672 149 V HN 0.264 nan 8.190 nan 0.000 0.457 150 I N -0.026 120.690 120.570 0.245 0.000 2.315 150 I HA -0.201 3.968 4.170 -0.001 0.000 0.248 150 I C 2.504 178.688 176.117 0.113 0.000 1.117 150 I CA 1.621 63.047 61.300 0.210 0.000 1.404 150 I CB -0.476 37.637 38.000 0.188 0.000 1.071 150 I HN 0.283 nan 8.210 nan 0.000 0.419 151 T N -0.047 114.555 114.554 0.080 0.000 2.821 151 T HA -0.141 4.209 4.350 -0.001 0.000 0.267 151 T C 1.886 176.583 174.700 -0.005 0.000 1.046 151 T CA 1.831 63.951 62.100 0.033 0.000 1.139 151 T CB -0.253 68.629 68.868 0.025 0.000 0.871 151 T HN 0.364 nan 8.240 nan 0.000 0.454 152 T N 2.028 116.604 114.554 0.036 0.000 2.708 152 T HA -0.060 4.290 4.350 -0.001 0.000 0.266 152 T C 2.378 176.971 174.700 -0.178 0.000 1.037 152 T CA 1.237 63.299 62.100 -0.063 0.000 1.146 152 T CB -0.492 68.393 68.868 0.028 0.000 0.865 152 T HN 0.434 nan 8.240 nan 0.000 0.435 153 A N 1.275 124.045 122.820 -0.084 0.000 1.969 153 A HA -0.028 4.291 4.320 -0.001 0.000 0.218 153 A C 2.289 179.750 177.584 -0.205 0.000 1.169 153 A CA 1.544 53.509 52.037 -0.119 0.000 0.635 153 A CB -0.491 18.534 19.000 0.042 0.000 0.810 153 A HN 0.416 nan 8.150 nan 0.000 0.445 154 R N -0.354 120.079 120.500 -0.112 0.000 2.062 154 R HA -0.102 4.238 4.340 -0.001 0.000 0.229 154 R C 2.186 178.298 176.300 -0.314 0.000 1.128 154 R CA 2.058 58.103 56.100 -0.093 0.000 0.960 154 R CB -0.319 29.992 30.300 0.019 0.000 0.855 154 R HN 0.605 nan 8.270 nan 0.000 0.432 155 T N -3.907 110.481 114.554 -0.277 0.000 3.037 155 T HA 0.191 4.540 4.350 -0.001 0.000 0.251 155 T C 1.309 175.770 174.700 -0.398 0.000 1.079 155 T CA 0.484 62.411 62.100 -0.288 0.000 1.067 155 T CB 0.533 69.307 68.868 -0.156 0.000 0.948 155 T HN 0.417 nan 8.240 nan 0.000 0.496 156 G N 1.818 110.330 108.800 -0.479 0.000 2.168 156 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.257 156 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.257 156 G C 0.250 174.902 174.900 -0.414 0.000 0.997 156 G CA 0.864 45.675 45.100 -0.482 0.000 0.708 156 G HN 1.244 nan 8.290 nan 0.000 0.520 157 T N -4.834 109.507 114.554 -0.355 0.000 2.888 157 T HA 0.590 4.940 4.350 -0.001 0.000 0.288 157 T C 0.309 174.835 174.700 -0.290 0.000 1.063 157 T CA -0.550 61.377 62.100 -0.288 0.000 1.010 157 T CB 1.369 70.177 68.868 -0.099 0.000 1.214 157 T HN 0.285 nan 8.240 nan 0.000 0.533 158 W N 0.340 121.658 121.300 0.029 0.000 3.325 158 W HA 0.248 4.908 4.660 0.000 0.000 0.370 158 W C 0.792 177.385 176.519 0.124 0.000 1.169 158 W CA -0.612 56.791 57.345 0.097 0.000 1.874 158 W CB 0.169 29.665 29.460 0.060 0.000 1.076 158 W HN 0.733 nan 8.180 nan 0.000 0.684 159 D N 0.840 121.380 120.400 0.232 0.000 2.158 159 D HA -0.230 4.410 4.640 -0.001 0.000 0.197 159 D C 2.200 178.578 176.300 0.130 0.000 0.995 159 D CA 1.707 55.799 54.000 0.153 0.000 0.846 159 D CB -0.581 40.263 40.800 0.073 0.000 0.941 159 D HN 0.217 nan 8.370 nan 0.000 0.456 160 A N -0.428 122.468 122.820 0.126 0.000 2.121 160 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 160 A C 1.228 178.718 177.584 -0.155 0.000 1.154 160 A CA 0.755 52.770 52.037 -0.037 0.000 0.679 160 A CB -0.554 18.389 19.000 -0.095 0.000 0.795 160 A HN 0.266 nan 8.150 nan 0.000 0.458 161 Y N 0.041 120.427 120.300 0.143 0.000 2.485 161 Y HA 0.228 4.777 4.550 -0.001 0.000 0.260 161 Y C 0.786 176.722 175.900 0.059 0.000 1.173 161 Y CA -0.100 58.065 58.100 0.108 0.000 1.252 161 Y CB 0.275 38.820 38.460 0.143 0.000 1.123 161 Y HN 0.190 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.486 120.400 0.144 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.340 56.287 0.089 0.000 0.838 162 K CB 0.000 32.558 32.500 0.096 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543