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 1o4v_1_A DATA FIRST_RESID 2 DATA SEQUENCE PRVGIIMGSD SDLPVMKQAA EILEEFGIDY EITIVSAHRT PDRMFEYAKN DATA SEQUENCE AEERGIEVII AGAGGAAHLP GMVASITHLP VIGVPVKTST LNGLDSLFSI DATA SEQUENCE VQMPGGVPVA TVAINNAKNA GILAASILGI KYPEIARKVK EYKERMKREV DATA SEQUENCE LEKAQRLEQI GYKEYLNQK 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.226 177.300 -0.123 0.000 1.155 2 P CA 0.000 62.896 63.100 -0.340 0.000 0.800 2 P CB 0.000 31.218 31.700 -0.804 0.000 0.726 3 R N 0.845 121.330 120.500 -0.024 0.000 2.604 3 R HA 0.734 5.112 4.340 0.064 0.000 0.281 3 R C -1.452 174.878 176.300 0.050 0.000 1.020 3 R CA -0.696 55.412 56.100 0.014 0.000 0.899 3 R CB 2.293 32.597 30.300 0.007 0.000 1.205 3 R HN 0.236 nan 8.270 nan 0.000 0.450 4 V N 1.962 121.928 119.914 0.087 0.000 2.555 4 V HA 0.636 4.794 4.120 0.064 0.000 0.302 4 V C 0.237 176.415 176.094 0.140 0.000 1.038 4 V CA -0.781 61.578 62.300 0.098 0.000 0.887 4 V CB 1.965 33.840 31.823 0.086 0.000 0.991 4 V HN 0.904 nan 8.190 nan 0.000 0.434 5 G N 4.220 113.105 108.800 0.142 0.000 2.335 5 G HA2 0.688 4.686 3.960 0.064 0.000 0.314 5 G HA3 0.688 4.686 3.960 0.064 0.000 0.314 5 G C -0.779 174.199 174.900 0.129 0.000 1.129 5 G CA -0.405 44.820 45.100 0.209 0.000 0.912 5 G HN 0.618 nan 8.290 nan 0.000 0.443 6 I N 3.775 124.403 120.570 0.096 0.000 2.355 6 I HA 0.390 4.598 4.170 0.064 0.000 0.288 6 I C 0.134 176.224 176.117 -0.045 0.000 0.999 6 I CA -0.645 60.662 61.300 0.011 0.000 1.163 6 I CB 1.357 39.348 38.000 -0.014 0.000 1.316 6 I HN 0.449 nan 8.210 nan 0.000 0.454 7 I N 5.184 125.691 120.570 -0.105 0.000 2.740 7 I HA 0.788 4.996 4.170 0.064 0.000 0.303 7 I C -0.661 175.382 176.117 -0.123 0.000 1.044 7 I CA -0.826 60.367 61.300 -0.177 0.000 1.064 7 I CB 2.308 40.090 38.000 -0.363 0.000 1.249 7 I HN 0.620 nan 8.210 nan 0.000 0.433 8 M N 2.275 121.805 119.600 -0.116 0.000 2.520 8 M HA 0.535 5.054 4.480 0.064 0.000 0.280 8 M C -0.247 176.003 176.300 -0.082 0.000 1.232 8 M CA -0.593 54.656 55.300 -0.085 0.000 0.892 8 M CB 1.938 34.500 32.600 -0.063 0.000 1.728 8 M HN 0.699 nan 8.290 nan 0.000 0.475 9 G N 0.531 109.289 108.800 -0.071 0.000 2.551 9 G HA2 0.145 4.143 3.960 0.064 0.000 0.216 9 G HA3 0.145 4.143 3.960 0.064 0.000 0.216 9 G C 0.280 175.157 174.900 -0.037 0.000 1.137 9 G CA 0.790 45.852 45.100 -0.062 0.000 0.798 9 G HN 0.780 nan 8.290 nan 0.000 0.536 10 S N -0.361 115.319 115.700 -0.033 0.000 2.546 10 S HA 0.353 4.862 4.470 0.064 0.000 0.274 10 S C 0.448 175.034 174.600 -0.023 0.000 1.121 10 S CA 0.066 58.254 58.200 -0.021 0.000 0.887 10 S CB 1.779 64.970 63.200 -0.014 0.000 1.094 10 S HN 0.156 nan 8.310 nan 0.000 0.474 11 D N 2.560 122.950 120.400 -0.017 0.000 2.350 11 D HA -0.093 4.585 4.640 0.064 0.000 0.216 11 D C 1.681 177.971 176.300 -0.016 0.000 0.968 11 D CA 1.341 55.332 54.000 -0.016 0.000 0.894 11 D CB -0.410 40.383 40.800 -0.011 0.000 0.909 11 D HN 0.435 nan 8.370 nan 0.000 0.520 12 S N -0.205 115.486 115.700 -0.016 0.000 2.447 12 S HA -0.153 4.355 4.470 0.064 0.000 0.233 12 S C 1.226 175.814 174.600 -0.020 0.000 1.006 12 S CA 0.780 58.971 58.200 -0.016 0.000 0.957 12 S CB -0.190 63.002 63.200 -0.014 0.000 0.773 12 S HN 0.096 nan 8.310 nan 0.000 0.507 13 D N 0.815 121.201 120.400 -0.024 0.000 2.348 13 D HA 0.140 4.818 4.640 0.064 0.000 0.211 13 D C 1.604 177.886 176.300 -0.031 0.000 0.998 13 D CA 0.111 54.093 54.000 -0.029 0.000 0.873 13 D CB -0.138 40.642 40.800 -0.034 0.000 0.925 13 D HN 0.337 nan 8.370 nan 0.000 0.524 14 L N 1.351 122.558 121.223 -0.027 0.000 2.056 14 L HA -0.018 4.361 4.340 0.064 0.000 0.207 14 L C -0.908 175.945 176.870 -0.028 0.000 1.078 14 L CA 1.802 56.625 54.840 -0.027 0.000 0.749 14 L CB -1.199 40.849 42.059 -0.019 0.000 0.901 14 L HN -0.093 nan 8.230 nan 0.000 0.433 15 P HA -0.179 nan 4.420 nan 0.000 0.217 15 P C 1.955 179.236 177.300 -0.032 0.000 1.151 15 P CA 1.504 64.589 63.100 -0.025 0.000 0.849 15 P CB 0.045 31.732 31.700 -0.021 0.000 0.787 16 V N -1.473 118.420 119.914 -0.034 0.000 2.346 16 V HA -0.160 3.999 4.120 0.064 0.000 0.244 16 V C 2.234 178.297 176.094 -0.050 0.000 1.037 16 V CA 1.514 63.791 62.300 -0.039 0.000 1.029 16 V CB -0.945 30.857 31.823 -0.035 0.000 0.663 16 V HN 0.067 nan 8.190 nan 0.000 0.454 17 M N 0.757 120.325 119.600 -0.052 0.000 2.296 17 M HA -0.126 4.392 4.480 0.064 0.000 0.265 17 M C 2.148 178.396 176.300 -0.087 0.000 1.064 17 M CA 1.434 56.694 55.300 -0.066 0.000 1.109 17 M CB -1.250 31.314 32.600 -0.059 0.000 1.396 17 M HN 0.568 nan 8.290 nan 0.000 0.430 18 K N 0.070 120.426 120.400 -0.073 0.000 2.281 18 K HA -0.190 4.168 4.320 0.064 0.000 0.203 18 K C 1.620 178.147 176.600 -0.121 0.000 1.046 18 K CA 1.301 57.535 56.287 -0.087 0.000 0.938 18 K CB -0.433 32.035 32.500 -0.053 0.000 0.737 18 K HN 0.412 nan 8.250 nan 0.000 0.458 19 Q N 0.547 120.283 119.800 -0.107 0.000 2.167 19 Q HA -0.068 4.310 4.340 0.064 0.000 0.202 19 Q C 2.305 178.204 176.000 -0.169 0.000 0.970 19 Q CA 1.418 57.151 55.803 -0.117 0.000 0.855 19 Q CB -0.180 28.508 28.738 -0.083 0.000 0.911 19 Q HN 0.567 nan 8.270 nan 0.000 0.438 20 A N 1.074 123.786 122.820 -0.179 0.000 1.898 20 A HA -0.092 4.266 4.320 0.064 0.000 0.216 20 A C 2.301 179.670 177.584 -0.358 0.000 1.181 20 A CA 1.449 53.349 52.037 -0.228 0.000 0.620 20 A CB -0.771 18.121 19.000 -0.180 0.000 0.819 20 A HN 0.388 nan 8.150 nan 0.000 0.442 21 A N 0.003 122.563 122.820 -0.433 0.000 1.908 21 A HA -0.208 4.151 4.320 0.064 0.000 0.218 21 A C 1.914 179.208 177.584 -0.482 0.000 1.181 21 A CA 1.759 53.346 52.037 -0.749 0.000 0.627 21 A CB -0.590 18.050 19.000 -0.600 0.000 0.818 21 A HN 0.642 nan 8.150 nan 0.000 0.445 22 E N -0.566 119.463 120.200 -0.285 0.000 2.077 22 E HA -0.159 4.230 4.350 0.064 0.000 0.193 22 E C 1.894 178.335 176.600 -0.266 0.000 0.989 22 E CA 1.027 57.308 56.400 -0.199 0.000 0.800 22 E CB -0.214 29.402 29.700 -0.140 0.000 0.746 22 E HN 0.490 nan 8.360 nan 0.000 0.452 23 I N 1.112 121.467 120.570 -0.358 0.000 2.179 23 I HA -0.249 3.959 4.170 0.064 0.000 0.242 23 I C 2.318 178.009 176.117 -0.709 0.000 1.088 23 I CA 1.334 62.278 61.300 -0.594 0.000 1.357 23 I CB -0.771 36.864 38.000 -0.608 0.000 1.051 23 I HN 0.191 nan 8.210 nan 0.000 0.409 24 L N 0.072 121.017 121.223 -0.464 0.000 2.046 24 L HA -0.222 4.156 4.340 0.064 0.000 0.208 24 L C 2.427 179.236 176.870 -0.103 0.000 1.077 24 L CA 1.313 55.993 54.840 -0.267 0.000 0.747 24 L CB -0.574 41.351 42.059 -0.223 0.000 0.896 24 L HN 0.283 nan 8.230 nan 0.000 0.432 25 E N -0.052 120.097 120.200 -0.085 0.000 2.085 25 E HA -0.298 4.091 4.350 0.064 0.000 0.194 25 E C 2.040 178.636 176.600 -0.007 0.000 0.994 25 E CA 1.389 57.808 56.400 0.030 0.000 0.801 25 E CB -0.085 29.646 29.700 0.053 0.000 0.743 25 E HN 0.477 nan 8.360 nan 0.000 0.453 26 E N 0.446 120.580 120.200 -0.109 0.000 2.110 26 E HA -0.163 4.226 4.350 0.064 0.000 0.193 26 E C 1.406 178.095 176.600 0.149 0.000 0.988 26 E CA 0.887 57.259 56.400 -0.048 0.000 0.804 26 E CB -0.080 29.522 29.700 -0.163 0.000 0.745 26 E HN 0.321 nan 8.360 nan 0.000 0.458 27 F N -0.360 119.563 119.950 -0.045 0.000 2.797 27 F HA 0.202 4.767 4.527 0.063 0.000 0.302 27 F C 1.418 177.206 175.800 -0.019 0.000 1.130 27 F CA -0.125 57.851 58.000 -0.041 0.000 1.387 27 F CB 0.535 39.489 39.000 -0.077 0.000 1.107 27 F HN 0.224 nan 8.300 nan 0.000 0.577 28 G N 2.328 111.223 108.800 0.158 0.000 2.249 28 G HA2 -0.328 3.670 3.960 0.064 0.000 0.273 28 G HA3 -0.328 3.670 3.960 0.064 0.000 0.273 28 G C -0.072 174.871 174.900 0.073 0.000 1.036 28 G CA -0.106 45.049 45.100 0.092 0.000 0.824 28 G HN 0.393 nan 8.290 nan 0.000 0.504 29 I N 0.476 121.109 120.570 0.104 0.000 2.331 29 I HA 0.270 4.478 4.170 0.064 0.000 0.292 29 I C 0.044 176.234 176.117 0.122 0.000 0.998 29 I CA -0.783 60.562 61.300 0.076 0.000 1.267 29 I CB 1.075 39.132 38.000 0.095 0.000 1.386 29 I HN -0.001 nan 8.210 nan 0.000 0.476 30 D N 5.714 126.143 120.400 0.047 0.000 2.382 30 D HA 0.355 5.034 4.640 0.064 0.000 0.245 30 D C -0.947 175.408 176.300 0.093 0.000 1.120 30 D CA 0.754 54.762 54.000 0.014 0.000 0.890 30 D CB 0.633 41.401 40.800 -0.053 0.000 1.201 30 D HN 0.403 nan 8.370 nan 0.000 0.433 31 Y N -1.676 118.613 120.300 -0.018 0.000 2.638 31 Y HA 0.494 5.083 4.550 0.065 0.000 0.335 31 Y C -1.354 174.548 175.900 0.004 0.000 1.155 31 Y CA -1.362 56.734 58.100 -0.007 0.000 1.046 31 Y CB 1.011 39.462 38.460 -0.014 0.000 1.303 31 Y HN 0.393 nan 8.280 nan 0.000 0.460 32 E N 2.565 122.849 120.200 0.139 0.000 2.256 32 E HA 0.711 5.099 4.350 0.064 0.000 0.267 32 E C -1.808 174.949 176.600 0.260 0.000 0.892 32 E CA -1.099 55.360 56.400 0.099 0.000 0.775 32 E CB 3.335 33.087 29.700 0.086 0.000 1.207 32 E HN 0.842 nan 8.360 nan 0.000 0.420 33 I N 1.749 122.439 120.570 0.200 0.000 2.499 33 I HA 0.460 4.669 4.170 0.064 0.000 0.288 33 I C -1.309 174.847 176.117 0.064 0.000 1.048 33 I CA -0.071 61.318 61.300 0.149 0.000 1.062 33 I CB 2.083 40.199 38.000 0.193 0.000 1.238 33 I HN 0.774 nan 8.210 nan 0.000 0.426 34 T N 6.332 120.889 114.554 0.005 0.000 2.731 34 T HA 0.575 4.963 4.350 0.064 0.000 0.300 34 T C -1.304 173.354 174.700 -0.070 0.000 1.283 34 T CA -0.486 61.601 62.100 -0.022 0.000 1.005 34 T CB 1.258 70.121 68.868 -0.008 0.000 1.420 34 T HN 0.371 nan 8.240 nan 0.000 0.503 35 I N 2.117 122.651 120.570 -0.061 0.000 2.336 35 I HA 0.619 4.827 4.170 0.064 0.000 0.292 35 I C -0.825 175.236 176.117 -0.094 0.000 0.991 35 I CA -0.718 60.540 61.300 -0.070 0.000 1.227 35 I CB 1.790 39.767 38.000 -0.038 0.000 1.366 35 I HN 0.252 nan 8.210 nan 0.000 0.466 36 V N 4.865 124.705 119.914 -0.123 0.000 2.532 36 V HA 0.222 4.380 4.120 0.064 0.000 0.294 36 V C -0.298 175.741 176.094 -0.092 0.000 1.036 36 V CA -0.501 61.726 62.300 -0.123 0.000 0.876 36 V CB 1.719 33.398 31.823 -0.239 0.000 1.012 36 V HN 0.753 nan 8.190 nan 0.000 0.432 37 S N 3.434 119.102 115.700 -0.053 0.000 2.422 37 S HA 0.604 5.113 4.470 0.064 0.000 0.298 37 S C 1.315 175.878 174.600 -0.062 0.000 1.118 37 S CA 0.197 58.364 58.200 -0.056 0.000 1.083 37 S CB 1.582 64.773 63.200 -0.014 0.000 0.971 37 S HN 1.013 nan 8.310 nan 0.000 0.478 38 A N 4.237 126.962 122.820 -0.157 0.000 1.940 38 A HA -0.095 4.264 4.320 0.064 0.000 0.219 38 A C 1.534 179.061 177.584 -0.096 0.000 1.176 38 A CA 1.839 53.772 52.037 -0.172 0.000 0.631 38 A CB -0.867 17.924 19.000 -0.348 0.000 0.814 38 A HN 1.014 nan 8.150 nan 0.000 0.446 39 H N -2.253 116.852 119.070 0.058 0.000 2.553 39 H HA 0.201 4.795 4.556 0.062 0.000 0.276 39 H C 2.188 177.536 175.328 0.033 0.000 0.979 39 H CA 0.586 56.665 56.048 0.052 0.000 1.268 39 H CB 0.294 30.072 29.762 0.028 0.000 1.450 39 H HN 0.357 nan 8.280 nan 0.000 0.527 40 R N 0.301 120.876 120.500 0.124 0.000 2.254 40 R HA 0.064 4.442 4.340 0.064 0.000 0.193 40 R C 0.313 176.643 176.300 0.049 0.000 0.929 40 R CA 1.187 57.331 56.100 0.074 0.000 1.038 40 R CB 0.735 31.067 30.300 0.053 0.000 1.009 40 R HN 0.162 nan 8.270 nan 0.000 0.512 41 T N -1.613 112.967 114.554 0.043 0.000 3.585 41 T HA 0.268 4.656 4.350 0.064 0.000 0.252 41 T C -2.243 172.492 174.700 0.058 0.000 1.382 41 T CA -1.675 60.449 62.100 0.040 0.000 1.584 41 T CB 1.259 70.145 68.868 0.031 0.000 0.892 41 T HN -0.152 nan 8.240 nan 0.000 0.671 42 P HA -0.057 nan 4.420 nan 0.000 0.217 42 P C 0.975 178.341 177.300 0.109 0.000 1.150 42 P CA 1.029 64.187 63.100 0.096 0.000 0.832 42 P CB 0.295 32.023 31.700 0.047 0.000 0.787 43 D N -0.146 120.267 120.400 0.022 0.000 2.117 43 D HA -0.165 4.513 4.640 0.064 0.000 0.197 43 D C 2.186 178.563 176.300 0.128 0.000 0.987 43 D CA 0.979 54.993 54.000 0.025 0.000 0.829 43 D CB -0.463 40.333 40.800 -0.008 0.000 0.961 43 D HN 0.199 nan 8.370 nan 0.000 0.460 44 R N 0.378 120.942 120.500 0.108 0.000 2.091 44 R HA -0.143 4.236 4.340 0.064 0.000 0.238 44 R C 2.267 178.673 176.300 0.176 0.000 1.136 44 R CA 1.115 57.290 56.100 0.124 0.000 0.959 44 R CB -0.268 30.081 30.300 0.081 0.000 0.856 44 R HN 0.082 nan 8.270 nan 0.000 0.437 45 M N 0.172 119.878 119.600 0.177 0.000 2.080 45 M HA -0.188 4.330 4.480 0.064 0.000 0.260 45 M C 1.636 178.082 176.300 0.244 0.000 1.068 45 M CA 1.777 57.188 55.300 0.185 0.000 1.109 45 M CB -0.598 32.096 32.600 0.157 0.000 1.342 45 M HN 0.159 nan 8.290 nan 0.000 0.405 46 F N 1.093 121.084 119.950 0.068 0.000 2.095 46 F HA -0.230 4.335 4.527 0.063 0.000 0.298 46 F C 2.646 178.488 175.800 0.070 0.000 1.104 46 F CA 2.199 60.236 58.000 0.062 0.000 1.232 46 F CB -0.903 38.123 39.000 0.044 0.000 0.987 46 F HN 0.366 nan 8.300 nan 0.000 0.475 47 E N -1.153 119.203 120.200 0.261 0.000 2.077 47 E HA -0.283 4.105 4.350 0.064 0.000 0.193 47 E C 2.264 178.935 176.600 0.118 0.000 0.989 47 E CA 1.166 57.662 56.400 0.159 0.000 0.800 47 E CB -0.440 29.342 29.700 0.136 0.000 0.746 47 E HN 0.500 nan 8.360 nan 0.000 0.452 48 Y N 0.643 120.974 120.300 0.052 0.000 2.114 48 Y HA -0.238 4.350 4.550 0.064 0.000 0.284 48 Y C 2.135 178.038 175.900 0.004 0.000 1.143 48 Y CA 2.047 60.161 58.100 0.025 0.000 1.135 48 Y CB -0.445 38.027 38.460 0.020 0.000 0.980 48 Y HN 0.150 nan 8.280 nan 0.000 0.499 49 A N 0.265 123.178 122.820 0.155 0.000 1.877 49 A HA -0.187 4.171 4.320 0.064 0.000 0.216 49 A C 2.226 179.786 177.584 -0.039 0.000 1.186 49 A CA 1.880 53.941 52.037 0.040 0.000 0.620 49 A CB -0.591 18.399 19.000 -0.016 0.000 0.822 49 A HN 0.484 nan 8.150 nan 0.000 0.443 50 K N -0.364 120.024 120.400 -0.020 0.000 2.103 50 K HA -0.107 4.252 4.320 0.064 0.000 0.207 50 K C 1.003 177.588 176.600 -0.025 0.000 1.048 50 K CA 1.426 57.710 56.287 -0.006 0.000 0.930 50 K CB -0.174 32.344 32.500 0.031 0.000 0.716 50 K HN 0.452 nan 8.250 nan 0.000 0.444 51 N N -0.040 118.617 118.700 -0.071 0.000 2.280 51 N HA 0.048 4.827 4.740 0.064 0.000 0.192 51 N C 1.300 176.718 175.510 -0.152 0.000 1.109 51 N CA 0.253 53.248 53.050 -0.091 0.000 0.855 51 N CB 0.630 39.070 38.487 -0.079 0.000 0.974 51 N HN 0.114 nan 8.380 nan 0.000 0.482 52 A N 1.650 124.335 122.820 -0.225 0.000 1.902 52 A HA -0.189 4.169 4.320 0.064 0.000 0.217 52 A C 2.136 179.644 177.584 -0.127 0.000 1.181 52 A CA 1.337 53.212 52.037 -0.270 0.000 0.623 52 A CB -0.439 18.386 19.000 -0.291 0.000 0.818 52 A HN 0.344 nan 8.150 nan 0.000 0.443 53 E N -0.348 119.813 120.200 -0.065 0.000 2.038 53 E HA -0.244 4.144 4.350 0.064 0.000 0.195 53 E C 2.168 178.773 176.600 0.010 0.000 1.000 53 E CA 1.848 58.250 56.400 0.003 0.000 0.803 53 E CB -0.234 29.546 29.700 0.132 0.000 0.750 53 E HN 0.639 nan 8.360 nan 0.000 0.448 54 E N 1.379 121.579 120.200 0.000 0.000 2.160 54 E HA -0.185 4.203 4.350 0.064 0.000 0.195 54 E C 1.930 178.520 176.600 -0.017 0.000 0.991 54 E CA 1.510 57.908 56.400 -0.004 0.000 0.810 54 E CB -0.698 28.996 29.700 -0.009 0.000 0.742 54 E HN 0.297 nan 8.360 nan 0.000 0.466 55 R N -1.442 119.033 120.500 -0.042 0.000 2.313 55 R HA 0.259 4.638 4.340 0.064 0.000 0.199 55 R C 1.525 177.808 176.300 -0.028 0.000 0.958 55 R CA 0.459 56.533 56.100 -0.043 0.000 1.047 55 R CB 0.342 30.596 30.300 -0.076 0.000 0.955 55 R HN 0.549 nan 8.270 nan 0.000 0.481 56 G N 0.927 109.719 108.800 -0.014 0.000 2.175 56 G HA2 -0.212 3.786 3.960 0.064 0.000 0.244 56 G HA3 -0.212 3.786 3.960 0.064 0.000 0.244 56 G C 0.208 175.113 174.900 0.008 0.000 0.982 56 G CA -0.482 44.622 45.100 0.007 0.000 0.641 56 G HN 0.131 nan 8.290 nan 0.000 0.527 57 I N 1.208 121.769 120.570 -0.015 0.000 2.618 57 I HA 0.187 4.395 4.170 0.064 0.000 0.284 57 I C 1.239 177.356 176.117 -0.001 0.000 1.146 57 I CA 0.678 61.974 61.300 -0.007 0.000 1.425 57 I CB 0.819 38.798 38.000 -0.035 0.000 1.383 57 I HN 0.343 nan 8.210 nan 0.000 0.562 58 E N 3.758 123.973 120.200 0.025 0.000 2.434 58 E HA 0.191 4.579 4.350 0.064 0.000 0.207 58 E C -0.596 176.010 176.600 0.010 0.000 0.929 58 E CA 0.272 56.689 56.400 0.027 0.000 1.001 58 E CB 1.076 30.830 29.700 0.090 0.000 1.016 58 E HN 0.424 nan 8.360 nan 0.000 0.502 59 V N 1.706 121.635 119.914 0.024 0.000 2.760 59 V HA 0.399 4.557 4.120 0.064 0.000 0.309 59 V C -0.758 175.358 176.094 0.036 0.000 1.077 59 V CA -0.746 61.566 62.300 0.020 0.000 0.910 59 V CB 2.285 34.128 31.823 0.033 0.000 1.008 59 V HN 0.051 nan 8.190 nan 0.000 0.424 60 I N 4.497 125.086 120.570 0.032 0.000 2.404 60 I HA 0.519 4.727 4.170 0.064 0.000 0.293 60 I C -0.728 175.406 176.117 0.029 0.000 0.992 60 I CA -0.439 60.897 61.300 0.060 0.000 1.149 60 I CB 1.903 39.958 38.000 0.091 0.000 1.315 60 I HN 0.431 nan 8.210 nan 0.000 0.446 61 I N 5.777 126.359 120.570 0.020 0.000 2.339 61 I HA 0.555 4.763 4.170 0.064 0.000 0.290 61 I C -0.048 176.055 176.117 -0.023 0.000 0.994 61 I CA -0.319 60.976 61.300 -0.008 0.000 1.191 61 I CB 1.568 39.552 38.000 -0.026 0.000 1.343 61 I HN 0.595 nan 8.210 nan 0.000 0.458 62 A N 4.954 127.758 122.820 -0.027 0.000 2.330 62 A HA 0.825 5.183 4.320 0.064 0.000 0.313 62 A C -0.141 177.418 177.584 -0.040 0.000 1.124 62 A CA -0.520 51.491 52.037 -0.044 0.000 0.774 62 A CB 1.330 20.305 19.000 -0.041 0.000 1.198 62 A HN 0.770 nan 8.150 nan 0.000 0.465 63 G N 0.399 109.168 108.800 -0.051 0.000 2.388 63 G HA2 0.794 4.793 3.960 0.064 0.000 0.330 63 G HA3 0.794 4.793 3.960 0.064 0.000 0.330 63 G C -0.434 174.439 174.900 -0.046 0.000 1.142 63 G CA 0.030 45.104 45.100 -0.043 0.000 0.908 63 G HN 1.821 nan 8.290 nan 0.000 0.473 64 A N 0.435 123.234 122.820 -0.036 0.000 2.566 64 A HA 0.881 5.239 4.320 0.064 0.000 0.297 64 A C -0.170 177.397 177.584 -0.028 0.000 1.059 64 A CA -0.047 51.968 52.037 -0.037 0.000 0.691 64 A CB 1.519 20.494 19.000 -0.042 0.000 1.282 64 A HN 1.671 nan 8.150 nan 0.000 0.401 65 G N -0.321 108.462 108.800 -0.028 0.000 2.473 65 G HA2 0.797 4.795 3.960 0.064 0.000 0.321 65 G HA3 0.797 4.795 3.960 0.064 0.000 0.321 65 G C 0.631 175.515 174.900 -0.028 0.000 1.200 65 G CA 0.217 45.301 45.100 -0.027 0.000 0.963 65 G HN 2.440 nan 8.290 nan 0.000 0.483 66 G N 0.157 108.939 108.800 -0.032 0.000 2.514 66 G HA2 0.230 4.228 3.960 0.064 0.000 0.265 66 G HA3 0.230 4.228 3.960 0.064 0.000 0.265 66 G C 0.834 175.713 174.900 -0.036 0.000 1.150 66 G CA 0.398 45.477 45.100 -0.035 0.000 0.959 66 G HN 2.133 nan 8.290 nan 0.000 0.556 67 A N 0.752 123.529 122.820 -0.071 0.000 2.785 67 A HA 0.663 5.022 4.320 0.064 0.000 0.294 67 A C 0.850 178.253 177.584 -0.301 0.000 1.597 67 A CA 1.513 53.465 52.037 -0.142 0.000 1.283 67 A CB -0.868 18.013 19.000 -0.199 0.000 1.088 67 A HN 2.351 nan 8.150 nan 0.000 0.568 68 A N 2.595 125.370 122.820 -0.076 0.000 2.774 68 A HA 0.466 4.825 4.320 0.064 0.000 0.326 68 A C 0.516 178.165 177.584 0.107 0.000 1.478 68 A CA -0.417 51.605 52.037 -0.025 0.000 1.099 68 A CB -0.601 18.406 19.000 0.012 0.000 1.148 68 A HN 0.925 nan 8.150 nan 0.000 0.519 69 H N 1.622 120.714 119.070 0.037 0.000 2.562 69 H HA -0.003 4.590 4.556 0.062 0.000 0.267 69 H C 1.793 177.091 175.328 -0.050 0.000 0.959 69 H CA 0.399 56.455 56.048 0.013 0.000 1.204 69 H CB 0.406 30.211 29.762 0.072 0.000 1.430 69 H HN 0.629 nan 8.280 nan 0.000 0.545 70 L N 2.277 123.504 121.223 0.007 0.000 2.013 70 L HA -0.092 4.287 4.340 0.064 0.000 0.212 70 L C -0.950 175.911 176.870 -0.014 0.000 1.073 70 L CA 1.806 56.624 54.840 -0.037 0.000 0.753 70 L CB -0.775 41.234 42.059 -0.083 0.000 0.890 70 L HN 0.089 nan 8.230 nan 0.000 0.432 71 P HA -0.093 nan 4.420 nan 0.000 0.215 71 P C 1.625 178.926 177.300 0.002 0.000 1.157 71 P CA 1.873 64.972 63.100 -0.001 0.000 0.863 71 P CB -0.431 31.273 31.700 0.008 0.000 0.787 72 G N -0.776 108.035 108.800 0.019 0.000 2.402 72 G HA2 -0.223 3.775 3.960 0.064 0.000 0.216 72 G HA3 -0.223 3.775 3.960 0.064 0.000 0.216 72 G C 1.443 176.333 174.900 -0.016 0.000 1.162 72 G CA 0.822 45.928 45.100 0.009 0.000 0.777 72 G HN 0.087 nan 8.290 nan 0.000 0.539 73 M N 0.462 120.052 119.600 -0.016 0.000 2.175 73 M HA 0.025 4.543 4.480 0.064 0.000 0.264 73 M C 2.775 179.003 176.300 -0.119 0.000 1.063 73 M CA 0.617 55.882 55.300 -0.059 0.000 1.119 73 M CB -0.996 31.595 32.600 -0.015 0.000 1.377 73 M HN 0.111 nan 8.290 nan 0.000 0.415 74 V N 0.599 120.470 119.914 -0.073 0.000 2.295 74 V HA -0.236 3.923 4.120 0.064 0.000 0.246 74 V C 2.635 178.691 176.094 -0.064 0.000 1.049 74 V CA 1.884 64.145 62.300 -0.064 0.000 1.024 74 V CB -1.373 30.446 31.823 -0.007 0.000 0.648 74 V HN 0.496 nan 8.190 nan 0.000 0.447 75 A N -0.639 122.154 122.820 -0.044 0.000 2.070 75 A HA -0.167 4.191 4.320 0.064 0.000 0.220 75 A C 2.393 179.950 177.584 -0.044 0.000 1.159 75 A CA 1.906 53.921 52.037 -0.036 0.000 0.656 75 A CB -0.502 18.486 19.000 -0.020 0.000 0.800 75 A HN 0.517 nan 8.150 nan 0.000 0.453 76 S N -0.679 114.980 115.700 -0.069 0.000 2.453 76 S HA 0.058 4.566 4.470 0.064 0.000 0.231 76 S C 1.580 176.125 174.600 -0.090 0.000 1.005 76 S CA 1.125 59.282 58.200 -0.071 0.000 0.949 76 S CB -0.241 62.906 63.200 -0.087 0.000 0.774 76 S HN 0.605 nan 8.310 nan 0.000 0.510 77 I N -0.427 120.065 120.570 -0.131 0.000 2.947 77 I HA 0.064 4.272 4.170 0.064 0.000 0.263 77 I C 1.266 177.352 176.117 -0.051 0.000 1.130 77 I CA 0.482 61.696 61.300 -0.143 0.000 1.448 77 I CB 0.065 37.892 38.000 -0.288 0.000 1.222 77 I HN 0.104 nan 8.210 nan 0.000 0.453 78 T N -0.293 114.236 114.554 -0.041 0.000 2.922 78 T HA 0.138 4.526 4.350 0.064 0.000 0.285 78 T C 0.873 175.581 174.700 0.013 0.000 1.005 78 T CA -0.289 61.807 62.100 -0.006 0.000 1.061 78 T CB 0.866 69.696 68.868 -0.064 0.000 1.007 78 T HN 0.455 nan 8.240 nan 0.000 0.502 79 H N 2.804 121.862 119.070 -0.020 0.000 2.551 79 H HA 0.406 5.000 4.556 0.064 0.000 0.266 79 H C 0.596 175.921 175.328 -0.006 0.000 0.964 79 H CA -0.226 55.815 56.048 -0.013 0.000 1.180 79 H CB -0.202 29.553 29.762 -0.011 0.000 1.408 79 H HN 0.292 nan 8.280 nan 0.000 0.563 80 L N 2.637 123.515 121.223 -0.574 0.000 2.467 80 L HA 0.168 4.546 4.340 0.064 0.000 0.270 80 L C -1.746 175.038 176.870 -0.143 0.000 1.205 80 L CA -2.117 52.501 54.840 -0.369 0.000 0.828 80 L CB 0.216 42.100 42.059 -0.291 0.000 1.101 80 L HN 0.213 nan 8.230 nan 0.000 0.479 81 P HA 0.096 nan 4.420 nan 0.000 0.271 81 P C -0.935 176.350 177.300 -0.025 0.000 1.220 81 P CA -0.069 63.010 63.100 -0.035 0.000 0.768 81 P CB 0.975 32.666 31.700 -0.014 0.000 0.848 82 V N 5.531 125.436 119.914 -0.015 0.000 2.448 82 V HA 0.376 4.534 4.120 0.064 0.000 0.295 82 V C 0.528 176.622 176.094 0.001 0.000 1.025 82 V CA -0.622 61.675 62.300 -0.005 0.000 0.859 82 V CB 1.548 33.367 31.823 -0.007 0.000 0.988 82 V HN 0.395 nan 8.190 nan 0.000 0.431 83 I N 3.688 124.259 120.570 0.002 0.000 2.377 83 I HA 0.619 4.827 4.170 0.064 0.000 0.293 83 I C 0.799 176.915 176.117 -0.002 0.000 0.987 83 I CA -0.188 61.113 61.300 0.002 0.000 1.185 83 I CB 1.744 39.745 38.000 0.001 0.000 1.341 83 I HN 0.722 nan 8.210 nan 0.000 0.455 84 G N 5.603 114.405 108.800 0.002 0.000 2.368 84 G HA2 0.549 4.548 3.960 0.064 0.000 0.320 84 G HA3 0.549 4.548 3.960 0.064 0.000 0.320 84 G C -0.791 174.108 174.900 -0.001 0.000 1.158 84 G CA -0.327 44.774 45.100 0.002 0.000 0.912 84 G HN 0.349 nan 8.290 nan 0.000 0.456 85 V N 4.945 124.852 119.914 -0.011 0.000 2.333 85 V HA 0.271 4.430 4.120 0.064 0.000 0.274 85 V C -2.078 174.008 176.094 -0.014 0.000 1.028 85 V CA -1.666 60.624 62.300 -0.015 0.000 0.851 85 V CB 1.629 33.436 31.823 -0.027 0.000 1.000 85 V HN 0.572 nan 8.190 nan 0.000 0.456 86 P HA 0.212 nan 4.420 nan 0.000 0.276 86 P C -0.449 176.837 177.300 -0.024 0.000 1.253 86 P CA -0.025 63.067 63.100 -0.014 0.000 0.766 86 P CB 0.855 32.547 31.700 -0.013 0.000 0.845 87 V N 4.617 124.515 119.914 -0.027 0.000 2.509 87 V HA 0.188 4.347 4.120 0.064 0.000 0.284 87 V C 0.893 176.967 176.094 -0.034 0.000 1.047 87 V CA -0.692 61.590 62.300 -0.030 0.000 0.952 87 V CB 1.000 32.805 31.823 -0.030 0.000 0.988 87 V HN 0.475 nan 8.190 nan 0.000 0.469 88 K N 3.159 123.539 120.400 -0.034 0.000 2.484 88 K HA 0.124 4.483 4.320 0.064 0.000 0.280 88 K C 0.292 176.870 176.600 -0.036 0.000 1.013 88 K CA -0.083 56.182 56.287 -0.038 0.000 1.029 88 K CB 0.414 32.895 32.500 -0.033 0.000 0.902 88 K HN 0.942 nan 8.250 nan 0.000 0.481 89 T N 0.415 114.945 114.554 -0.040 0.000 2.907 89 T HA 0.105 4.493 4.350 0.064 0.000 0.284 89 T C 1.336 176.017 174.700 -0.033 0.000 1.004 89 T CA -0.417 61.661 62.100 -0.036 0.000 1.063 89 T CB 1.663 70.508 68.868 -0.040 0.000 0.992 89 T HN 0.599 nan 8.240 nan 0.000 0.483 90 S N 1.491 117.175 115.700 -0.027 0.000 2.399 90 S HA -0.184 4.325 4.470 0.064 0.000 0.231 90 S C 1.962 176.548 174.600 -0.024 0.000 1.022 90 S CA 1.443 59.629 58.200 -0.023 0.000 0.983 90 S CB -1.385 61.804 63.200 -0.019 0.000 0.803 90 S HN 0.987 nan 8.310 nan 0.000 0.480 91 T N 0.809 115.348 114.554 -0.026 0.000 2.755 91 T HA 0.239 4.627 4.350 0.064 0.000 0.251 91 T C 1.513 176.194 174.700 -0.032 0.000 1.044 91 T CA 0.520 62.605 62.100 -0.025 0.000 1.154 91 T CB -0.696 68.159 68.868 -0.022 0.000 0.866 91 T HN 0.374 nan 8.240 nan 0.000 0.416 92 L N 1.453 122.651 121.223 -0.042 0.000 2.741 92 L HA 0.376 4.754 4.340 0.064 0.000 0.237 92 L C 0.096 176.922 176.870 -0.074 0.000 1.178 92 L CA -0.280 54.525 54.840 -0.058 0.000 0.973 92 L CB -0.584 41.433 42.059 -0.069 0.000 1.255 92 L HN 0.244 nan 8.230 nan 0.000 0.498 93 N N 1.207 119.872 118.700 -0.058 0.000 2.693 93 N HA -0.235 4.543 4.740 0.064 0.000 0.249 93 N C 1.136 176.602 175.510 -0.074 0.000 1.119 93 N CA 1.195 54.210 53.050 -0.058 0.000 0.717 93 N CB -1.292 37.163 38.487 -0.053 0.000 1.071 93 N HN 0.666 nan 8.380 nan 0.000 0.555 94 G N -1.792 106.958 108.800 -0.083 0.000 2.175 94 G HA2 -0.347 3.651 3.960 0.064 0.000 0.244 94 G HA3 -0.347 3.651 3.960 0.064 0.000 0.244 94 G C 0.775 175.585 174.900 -0.149 0.000 0.982 94 G CA 0.426 45.472 45.100 -0.091 0.000 0.641 94 G HN 0.389 nan 8.290 nan 0.000 0.527 95 L N 1.825 122.922 121.223 -0.209 0.000 2.093 95 L HA 0.112 4.491 4.340 0.064 0.000 0.208 95 L C 2.626 179.210 176.870 -0.475 0.000 1.085 95 L CA 2.953 57.546 54.840 -0.411 0.000 0.755 95 L CB -0.417 41.382 42.059 -0.433 0.000 0.904 95 L HN 0.468 nan 8.230 nan 0.000 0.435 96 D N -1.853 118.405 120.400 -0.238 0.000 2.097 96 D HA -0.170 4.509 4.640 0.064 0.000 0.195 96 D C 1.892 178.164 176.300 -0.047 0.000 0.989 96 D CA 1.632 55.568 54.000 -0.108 0.000 0.827 96 D CB -0.826 39.949 40.800 -0.043 0.000 0.966 96 D HN 0.287 nan 8.370 nan 0.000 0.456 97 S N 0.472 116.137 115.700 -0.059 0.000 2.365 97 S HA -0.151 4.357 4.470 0.064 0.000 0.225 97 S C 1.851 176.454 174.600 0.004 0.000 1.039 97 S CA 1.106 59.294 58.200 -0.021 0.000 1.033 97 S CB -0.531 62.649 63.200 -0.034 0.000 0.887 97 S HN 0.278 nan 8.310 nan 0.000 0.447 98 L N 1.028 122.223 121.223 -0.046 0.000 2.027 98 L HA 0.035 4.413 4.340 0.064 0.000 0.206 98 L C 1.895 178.866 176.870 0.168 0.000 1.074 98 L CA 1.784 56.632 54.840 0.013 0.000 0.745 98 L CB -0.948 41.072 42.059 -0.065 0.000 0.898 98 L HN 0.138 nan 8.230 nan 0.000 0.433 99 F N -0.039 119.925 119.950 0.023 0.000 2.171 99 F HA -0.110 4.418 4.527 0.003 0.000 0.300 99 F C 2.736 178.561 175.800 0.042 0.000 1.090 99 F CA 1.171 59.188 58.000 0.028 0.000 1.293 99 F CB -1.620 37.396 39.000 0.027 0.000 1.013 99 F HN 0.097 nan 8.300 nan 0.000 0.486 100 S N 0.083 115.927 115.700 0.241 0.000 2.419 100 S HA -0.103 4.405 4.470 0.064 0.000 0.233 100 S C 2.102 176.797 174.600 0.158 0.000 1.016 100 S CA 1.039 59.357 58.200 0.196 0.000 0.974 100 S CB -0.244 63.066 63.200 0.183 0.000 0.786 100 S HN 0.297 nan 8.310 nan 0.000 0.492 101 I N -0.716 119.930 120.570 0.128 0.000 2.947 101 I HA 0.071 4.279 4.170 0.064 0.000 0.263 101 I C 2.122 178.287 176.117 0.080 0.000 1.130 101 I CA 0.374 61.729 61.300 0.091 0.000 1.448 101 I CB -0.133 37.906 38.000 0.064 0.000 1.222 101 I HN 0.111 nan 8.210 nan 0.000 0.453 102 V N 0.612 120.585 119.914 0.099 0.000 2.719 102 V HA -0.081 4.077 4.120 0.064 0.000 0.252 102 V C 1.588 177.717 176.094 0.059 0.000 1.065 102 V CA 1.339 63.687 62.300 0.079 0.000 1.086 102 V CB -0.253 31.628 31.823 0.098 0.000 0.700 102 V HN 0.376 nan 8.190 nan 0.000 0.467 103 Q N 0.359 120.197 119.800 0.063 0.000 2.247 103 Q HA 0.209 4.588 4.340 0.064 0.000 0.234 103 Q C 0.162 176.170 176.000 0.013 0.000 0.899 103 Q CA -0.063 55.750 55.803 0.017 0.000 0.951 103 Q CB -0.047 28.679 28.738 -0.019 0.000 1.057 103 Q HN 0.468 nan 8.270 nan 0.000 0.444 104 M N 1.710 121.323 119.600 0.021 0.000 2.284 104 M HA 0.081 4.599 4.480 0.064 0.000 0.351 104 M C -1.806 174.495 176.300 0.002 0.000 1.443 104 M CA -1.170 54.137 55.300 0.012 0.000 1.031 104 M CB -0.664 31.944 32.600 0.013 0.000 1.893 104 M HN -0.045 nan 8.290 nan 0.000 0.456 105 P HA 0.162 nan 4.420 nan 0.000 0.271 105 P C 0.163 177.461 177.300 -0.003 0.000 1.244 105 P CA -0.328 62.768 63.100 -0.006 0.000 0.793 105 P CB 0.374 32.069 31.700 -0.007 0.000 0.984 106 G N -0.442 108.355 108.800 -0.004 0.000 2.353 106 G HA2 0.327 4.325 3.960 0.064 0.000 0.239 106 G HA3 0.327 4.325 3.960 0.064 0.000 0.239 106 G C 0.910 175.809 174.900 -0.001 0.000 1.295 106 G CA 0.340 45.439 45.100 -0.002 0.000 0.884 106 G HN 0.847 nan 8.290 nan 0.000 0.537 107 G N 0.080 108.880 108.800 0.001 0.000 2.436 107 G HA2 -0.149 3.849 3.960 0.064 0.000 0.204 107 G HA3 -0.149 3.849 3.960 0.064 0.000 0.204 107 G C 0.074 174.976 174.900 0.003 0.000 1.026 107 G CA 0.177 45.279 45.100 0.002 0.000 0.658 107 G HN 1.565 nan 8.290 nan 0.000 0.499 108 V N 3.695 123.610 119.914 0.001 0.000 2.385 108 V HA 0.544 4.702 4.120 0.064 0.000 0.277 108 V C -2.225 173.870 176.094 0.002 0.000 1.012 108 V CA -1.087 61.213 62.300 -0.000 0.000 0.832 108 V CB 1.917 33.737 31.823 -0.006 0.000 1.028 108 V HN 0.340 nan 8.190 nan 0.000 0.436 109 P HA 0.526 nan 4.420 nan 0.000 0.286 109 P C -0.954 176.349 177.300 0.006 0.000 1.261 109 P CA -0.424 62.680 63.100 0.006 0.000 0.821 109 P CB 2.410 34.115 31.700 0.008 0.000 1.013 110 V N 1.714 121.634 119.914 0.011 0.000 2.604 110 V HA 0.523 4.681 4.120 0.064 0.000 0.305 110 V C 0.380 176.483 176.094 0.015 0.000 1.043 110 V CA -1.000 61.307 62.300 0.011 0.000 0.888 110 V CB 1.666 33.499 31.823 0.016 0.000 0.995 110 V HN 0.723 nan 8.190 nan 0.000 0.429 111 A N 3.346 126.173 122.820 0.012 0.000 2.437 111 A HA 0.551 4.910 4.320 0.064 0.000 0.303 111 A C 0.464 178.058 177.584 0.016 0.000 1.324 111 A CA -0.054 51.992 52.037 0.014 0.000 0.983 111 A CB -0.433 18.575 19.000 0.012 0.000 1.142 111 A HN 0.782 nan 8.150 nan 0.000 0.541 112 T N 2.676 117.243 114.554 0.021 0.000 2.799 112 T HA 0.509 4.898 4.350 0.064 0.000 0.286 112 T C 0.571 175.283 174.700 0.022 0.000 0.973 112 T CA -0.225 61.889 62.100 0.024 0.000 1.035 112 T CB 1.086 69.975 68.868 0.036 0.000 0.932 112 T HN 0.901 nan 8.240 nan 0.000 0.469 113 V N 0.310 120.233 119.914 0.015 0.000 3.284 113 V HA 0.983 5.141 4.120 0.064 0.000 0.309 113 V C 0.449 176.549 176.094 0.011 0.000 1.190 113 V CA -1.645 60.663 62.300 0.014 0.000 1.038 113 V CB 0.729 32.556 31.823 0.008 0.000 1.198 113 V HN 0.993 nan 8.190 nan 0.000 0.465 114 A N 0.413 123.238 122.820 0.009 0.000 2.466 114 A HA 0.479 4.837 4.320 0.064 0.000 0.238 114 A C 0.269 177.850 177.584 -0.006 0.000 1.074 114 A CA -0.316 51.723 52.037 0.004 0.000 0.774 114 A CB -0.602 18.400 19.000 0.004 0.000 1.015 114 A HN 0.822 nan 8.150 nan 0.000 0.498 115 I N 1.710 122.272 120.570 -0.013 0.000 2.821 115 I HA -0.108 4.100 4.170 0.064 0.000 0.294 115 I C 0.783 176.888 176.117 -0.021 0.000 1.210 115 I CA 0.809 62.096 61.300 -0.023 0.000 1.430 115 I CB -0.283 37.695 38.000 -0.036 0.000 1.356 115 I HN 0.831 nan 8.210 nan 0.000 0.563 116 N N 3.014 121.699 118.700 -0.023 0.000 2.828 116 N HA -0.229 4.549 4.740 0.064 0.000 0.248 116 N C 0.070 175.566 175.510 -0.023 0.000 1.044 116 N CA 0.767 53.802 53.050 -0.025 0.000 0.851 116 N CB -1.183 37.290 38.487 -0.024 0.000 1.136 116 N HN 0.619 nan 8.380 nan 0.000 0.572 117 N N 0.341 119.029 118.700 -0.020 0.000 3.234 117 N HA 0.472 5.251 4.740 0.064 0.000 0.272 117 N C 0.874 176.368 175.510 -0.027 0.000 1.254 117 N CA 0.611 53.650 53.050 -0.018 0.000 1.087 117 N CB 0.215 38.699 38.487 -0.006 0.000 1.356 117 N HN 0.342 nan 8.380 nan 0.000 0.511 118 A N 1.944 124.739 122.820 -0.041 0.000 2.014 118 A HA -0.096 4.263 4.320 0.064 0.000 0.218 118 A C 2.129 179.667 177.584 -0.076 0.000 1.163 118 A CA 0.888 52.890 52.037 -0.058 0.000 0.652 118 A CB -0.180 18.779 19.000 -0.069 0.000 0.808 118 A HN 0.561 nan 8.150 nan 0.000 0.449 119 K N 0.005 120.364 120.400 -0.070 0.000 2.044 119 K HA -0.244 4.114 4.320 0.064 0.000 0.210 119 K C 1.540 178.099 176.600 -0.069 0.000 1.049 119 K CA 1.911 58.148 56.287 -0.085 0.000 0.927 119 K CB -0.233 32.238 32.500 -0.049 0.000 0.713 119 K HN 0.388 nan 8.250 nan 0.000 0.443 120 N N 0.435 119.119 118.700 -0.027 0.000 2.244 120 N HA -0.086 4.693 4.740 0.064 0.000 0.183 120 N C 1.496 176.999 175.510 -0.012 0.000 1.016 120 N CA 1.163 54.212 53.050 -0.003 0.000 0.866 120 N CB -0.291 38.206 38.487 0.018 0.000 0.980 120 N HN 0.341 nan 8.380 nan 0.000 0.430 121 A N 0.356 123.158 122.820 -0.029 0.000 1.902 121 A HA 0.012 4.371 4.320 0.064 0.000 0.217 121 A C 2.346 179.904 177.584 -0.043 0.000 1.181 121 A CA 1.818 53.837 52.037 -0.029 0.000 0.623 121 A CB -1.160 17.818 19.000 -0.038 0.000 0.818 121 A HN 0.334 nan 8.150 nan 0.000 0.443 122 G N 0.257 109.005 108.800 -0.086 0.000 2.459 122 G HA2 -0.220 3.779 3.960 0.064 0.000 0.217 122 G HA3 -0.220 3.779 3.960 0.064 0.000 0.217 122 G C 1.516 176.376 174.900 -0.067 0.000 1.183 122 G CA 1.215 46.240 45.100 -0.126 0.000 0.776 122 G HN 0.483 nan 8.290 nan 0.000 0.552 123 I N 0.107 120.644 120.570 -0.055 0.000 2.226 123 I HA -0.122 4.086 4.170 0.064 0.000 0.245 123 I C 2.554 178.721 176.117 0.083 0.000 1.100 123 I CA 0.508 61.845 61.300 0.063 0.000 1.374 123 I CB -0.217 37.812 38.000 0.049 0.000 1.057 123 I HN 0.157 nan 8.210 nan 0.000 0.413 124 L N 1.229 122.479 121.223 0.045 0.000 2.056 124 L HA -0.112 4.267 4.340 0.064 0.000 0.207 124 L C 2.583 179.479 176.870 0.044 0.000 1.078 124 L CA 2.070 56.935 54.840 0.042 0.000 0.749 124 L CB -0.913 41.162 42.059 0.027 0.000 0.901 124 L HN 0.189 nan 8.230 nan 0.000 0.433 125 A N -0.357 122.484 122.820 0.036 0.000 1.908 125 A HA -0.175 4.183 4.320 0.064 0.000 0.218 125 A C 2.468 180.094 177.584 0.071 0.000 1.181 125 A CA 2.121 54.183 52.037 0.043 0.000 0.627 125 A CB -1.239 17.776 19.000 0.025 0.000 0.818 125 A HN 0.588 nan 8.150 nan 0.000 0.445 126 A N -0.867 122.015 122.820 0.103 0.000 1.902 126 A HA -0.078 4.280 4.320 0.064 0.000 0.217 126 A C 2.459 180.079 177.584 0.059 0.000 1.181 126 A CA 2.088 54.198 52.037 0.121 0.000 0.623 126 A CB -0.943 18.209 19.000 0.253 0.000 0.818 126 A HN 0.448 nan 8.150 nan 0.000 0.443 127 S N -0.311 115.420 115.700 0.053 0.000 2.370 127 S HA -0.128 4.380 4.470 0.064 0.000 0.226 127 S C 1.809 176.433 174.600 0.039 0.000 1.033 127 S CA 1.496 59.716 58.200 0.034 0.000 1.011 127 S CB -0.494 62.730 63.200 0.039 0.000 0.852 127 S HN 0.535 nan 8.310 nan 0.000 0.457 128 I N 1.207 121.805 120.570 0.047 0.000 2.142 128 I HA -0.194 4.014 4.170 0.064 0.000 0.240 128 I C 2.047 178.205 176.117 0.069 0.000 1.078 128 I CA 1.147 62.475 61.300 0.047 0.000 1.343 128 I CB -0.384 37.642 38.000 0.042 0.000 1.046 128 I HN 0.237 nan 8.210 nan 0.000 0.405 129 L N 0.429 121.716 121.223 0.105 0.000 2.127 129 L HA -0.160 4.218 4.340 0.064 0.000 0.211 129 L C 2.594 179.587 176.870 0.205 0.000 1.089 129 L CA 1.448 56.408 54.840 0.199 0.000 0.757 129 L CB -1.089 41.089 42.059 0.198 0.000 0.899 129 L HN 0.349 nan 8.230 nan 0.000 0.434 130 G N 0.833 109.700 108.800 0.110 0.000 2.470 130 G HA2 -0.236 3.762 3.960 0.064 0.000 0.220 130 G HA3 -0.236 3.762 3.960 0.064 0.000 0.220 130 G C 1.539 176.461 174.900 0.037 0.000 1.121 130 G CA 0.797 45.940 45.100 0.072 0.000 0.766 130 G HN 0.607 nan 8.290 nan 0.000 0.553 131 I N -1.958 118.624 120.570 0.019 0.000 2.546 131 I HA 0.169 4.377 4.170 0.064 0.000 0.255 131 I C 2.179 178.258 176.117 -0.063 0.000 1.163 131 I CA 1.737 63.028 61.300 -0.015 0.000 1.457 131 I CB 0.008 38.000 38.000 -0.012 0.000 1.092 131 I HN 0.105 nan 8.210 nan 0.000 0.434 132 K N 0.280 120.611 120.400 -0.116 0.000 2.244 132 K HA 0.081 4.439 4.320 0.064 0.000 0.200 132 K C -0.287 176.053 176.600 -0.434 0.000 1.052 132 K CA 0.218 56.308 56.287 -0.328 0.000 0.980 132 K CB 0.185 32.369 32.500 -0.526 0.000 0.838 132 K HN 0.334 nan 8.250 nan 0.000 0.481 133 Y N 0.905 121.203 120.300 -0.002 0.000 2.478 133 Y HA 0.264 4.852 4.550 0.063 0.000 0.329 133 Y C -2.030 173.863 175.900 -0.012 0.000 0.967 133 Y CA -2.579 55.518 58.100 -0.004 0.000 1.255 133 Y CB 1.632 40.092 38.460 0.000 0.000 1.103 133 Y HN 0.113 nan 8.280 nan 0.000 0.497 134 P HA -0.244 nan 4.420 nan 0.000 0.218 134 P C 1.447 178.776 177.300 0.047 0.000 1.148 134 P CA 1.628 64.757 63.100 0.048 0.000 0.822 134 P CB 0.369 32.086 31.700 0.029 0.000 0.784 135 E N 0.314 120.555 120.200 0.069 0.000 2.110 135 E HA -0.169 4.219 4.350 0.064 0.000 0.193 135 E C 1.946 178.549 176.600 0.005 0.000 0.988 135 E CA 1.341 57.762 56.400 0.035 0.000 0.804 135 E CB -1.250 28.472 29.700 0.037 0.000 0.745 135 E HN 0.283 nan 8.360 nan 0.000 0.458 136 I N 1.641 122.228 120.570 0.028 0.000 2.286 136 I HA -0.158 4.051 4.170 0.064 0.000 0.245 136 I C 2.823 178.898 176.117 -0.071 0.000 1.104 136 I CA 0.917 62.201 61.300 -0.027 0.000 1.397 136 I CB -0.456 37.564 38.000 0.033 0.000 1.072 136 I HN 0.117 nan 8.210 nan 0.000 0.417 137 A N 1.186 123.997 122.820 -0.016 0.000 1.917 137 A HA -0.242 4.117 4.320 0.064 0.000 0.219 137 A C 2.406 179.955 177.584 -0.059 0.000 1.182 137 A CA 1.693 53.710 52.037 -0.033 0.000 0.633 137 A CB -0.629 18.368 19.000 -0.006 0.000 0.819 137 A HN 0.334 nan 8.150 nan 0.000 0.448 138 R N -0.526 119.946 120.500 -0.047 0.000 2.081 138 R HA -0.087 4.291 4.340 0.064 0.000 0.235 138 R C 2.107 178.357 176.300 -0.083 0.000 1.131 138 R CA 1.358 57.431 56.100 -0.046 0.000 0.960 138 R CB -0.239 30.047 30.300 -0.023 0.000 0.856 138 R HN 0.402 nan 8.270 nan 0.000 0.436 139 K N 0.397 120.710 120.400 -0.144 0.000 2.097 139 K HA -0.083 4.275 4.320 0.064 0.000 0.206 139 K C 2.120 178.483 176.600 -0.395 0.000 1.049 139 K CA 1.063 57.196 56.287 -0.256 0.000 0.933 139 K CB -0.184 32.106 32.500 -0.349 0.000 0.717 139 K HN 0.074 nan 8.250 nan 0.000 0.442 140 V N 1.748 121.430 119.914 -0.386 0.000 2.379 140 V HA -0.212 3.946 4.120 0.064 0.000 0.245 140 V C 2.220 178.287 176.094 -0.046 0.000 1.044 140 V CA 1.573 63.704 62.300 -0.282 0.000 1.036 140 V CB -0.391 31.320 31.823 -0.186 0.000 0.664 140 V HN 0.299 nan 8.190 nan 0.000 0.453 141 K N 0.112 120.486 120.400 -0.044 0.000 2.044 141 K HA -0.250 4.108 4.320 0.064 0.000 0.210 141 K C 2.154 178.761 176.600 0.012 0.000 1.049 141 K CA 2.062 58.346 56.287 -0.004 0.000 0.927 141 K CB -0.241 32.252 32.500 -0.012 0.000 0.713 141 K HN 0.557 nan 8.250 nan 0.000 0.443 142 E N -0.292 119.911 120.200 0.004 0.000 2.110 142 E HA -0.217 4.171 4.350 0.064 0.000 0.193 142 E C 1.871 178.516 176.600 0.075 0.000 0.988 142 E CA 1.088 57.505 56.400 0.027 0.000 0.804 142 E CB -0.162 29.550 29.700 0.020 0.000 0.745 142 E HN 0.313 nan 8.360 nan 0.000 0.458 143 Y N 1.995 122.277 120.300 -0.031 0.000 2.145 143 Y HA -0.234 4.354 4.550 0.063 0.000 0.286 143 Y C 1.831 177.759 175.900 0.047 0.000 1.145 143 Y CA 1.677 59.807 58.100 0.050 0.000 1.148 143 Y CB 0.065 38.588 38.460 0.104 0.000 0.981 143 Y HN -0.176 nan 8.280 nan 0.000 0.507 144 K N -0.209 120.208 120.400 0.028 0.000 2.097 144 K HA -0.166 4.192 4.320 0.064 0.000 0.206 144 K C 1.959 178.511 176.600 -0.080 0.000 1.049 144 K CA 1.479 57.733 56.287 -0.056 0.000 0.933 144 K CB -0.101 32.417 32.500 0.030 0.000 0.717 144 K HN 0.349 nan 8.250 nan 0.000 0.442 145 E N 0.611 120.785 120.200 -0.042 0.000 2.072 145 E HA -0.182 4.207 4.350 0.064 0.000 0.191 145 E C 2.058 178.625 176.600 -0.056 0.000 0.985 145 E CA 0.933 57.312 56.400 -0.036 0.000 0.801 145 E CB -0.081 29.611 29.700 -0.014 0.000 0.750 145 E HN 0.240 nan 8.360 nan 0.000 0.452 146 R N 0.436 120.893 120.500 -0.071 0.000 2.083 146 R HA -0.067 4.311 4.340 0.064 0.000 0.237 146 R C 2.509 178.733 176.300 -0.127 0.000 1.137 146 R CA 1.508 57.561 56.100 -0.079 0.000 0.951 146 R CB -0.136 30.129 30.300 -0.058 0.000 0.851 146 R HN 0.102 nan 8.270 nan 0.000 0.434 147 M N 0.359 119.819 119.600 -0.233 0.000 2.108 147 M HA -0.235 4.283 4.480 0.064 0.000 0.261 147 M C 2.390 178.623 176.300 -0.112 0.000 1.066 147 M CA 1.887 57.057 55.300 -0.216 0.000 1.107 147 M CB -0.294 32.121 32.600 -0.308 0.000 1.356 147 M HN 0.156 nan 8.290 nan 0.000 0.406 148 K N 0.572 120.918 120.400 -0.089 0.000 2.002 148 K HA -0.224 4.134 4.320 0.064 0.000 0.209 148 K C 2.126 178.705 176.600 -0.035 0.000 1.048 148 K CA 1.670 57.927 56.287 -0.050 0.000 0.930 148 K CB -0.217 32.260 32.500 -0.039 0.000 0.714 148 K HN 0.166 nan 8.250 nan 0.000 0.438 149 R N 0.804 121.283 120.500 -0.034 0.000 2.105 149 R HA -0.175 4.203 4.340 0.064 0.000 0.239 149 R C 1.830 178.122 176.300 -0.014 0.000 1.135 149 R CA 2.039 58.127 56.100 -0.019 0.000 0.967 149 R CB -0.094 30.196 30.300 -0.016 0.000 0.861 149 R HN 0.368 nan 8.270 nan 0.000 0.442 150 E N -0.315 119.870 120.200 -0.024 0.000 2.077 150 E HA -0.153 4.235 4.350 0.064 0.000 0.193 150 E C 2.012 178.613 176.600 0.002 0.000 0.989 150 E CA 1.516 57.909 56.400 -0.012 0.000 0.800 150 E CB 0.061 29.747 29.700 -0.025 0.000 0.746 150 E HN 0.168 nan 8.360 nan 0.000 0.452 151 V N 1.644 121.553 119.914 -0.009 0.000 2.343 151 V HA -0.254 3.904 4.120 0.064 0.000 0.247 151 V C 2.309 178.407 176.094 0.006 0.000 1.051 151 V CA 1.421 63.720 62.300 -0.001 0.000 1.036 151 V CB -0.462 31.354 31.823 -0.013 0.000 0.654 151 V HN 0.279 nan 8.190 nan 0.000 0.451 152 L N -0.341 120.882 121.223 0.001 0.000 2.079 152 L HA -0.217 4.161 4.340 0.064 0.000 0.210 152 L C 2.581 179.461 176.870 0.017 0.000 1.081 152 L CA 1.766 56.609 54.840 0.005 0.000 0.752 152 L CB -0.713 41.346 42.059 0.001 0.000 0.896 152 L HN 0.415 nan 8.230 nan 0.000 0.433 153 E N 0.226 120.439 120.200 0.022 0.000 2.072 153 E HA -0.197 4.191 4.350 0.064 0.000 0.191 153 E C 2.209 178.849 176.600 0.066 0.000 0.985 153 E CA 0.949 57.370 56.400 0.035 0.000 0.801 153 E CB 0.019 29.736 29.700 0.027 0.000 0.750 153 E HN 0.449 nan 8.360 nan 0.000 0.452 154 K N 0.639 121.088 120.400 0.081 0.000 2.057 154 K HA -0.117 4.241 4.320 0.064 0.000 0.207 154 K C 2.232 178.895 176.600 0.104 0.000 1.049 154 K CA 1.103 57.479 56.287 0.149 0.000 0.931 154 K CB -0.149 32.434 32.500 0.137 0.000 0.714 154 K HN 0.033 nan 8.250 nan 0.000 0.440 155 A N 1.643 124.485 122.820 0.037 0.000 1.902 155 A HA -0.251 4.107 4.320 0.064 0.000 0.217 155 A C 2.181 179.779 177.584 0.023 0.000 1.181 155 A CA 1.614 53.653 52.037 0.003 0.000 0.623 155 A CB -0.565 18.432 19.000 -0.006 0.000 0.818 155 A HN 0.414 nan 8.150 nan 0.000 0.443 156 Q N -0.384 119.439 119.800 0.038 0.000 2.050 156 Q HA -0.243 4.135 4.340 0.064 0.000 0.202 156 Q C 2.313 178.351 176.000 0.063 0.000 0.980 156 Q CA 1.854 57.680 55.803 0.039 0.000 0.840 156 Q CB -0.222 28.535 28.738 0.033 0.000 0.898 156 Q HN 0.655 nan 8.270 nan 0.000 0.424 157 R N -0.031 120.531 120.500 0.104 0.000 2.083 157 R HA -0.179 4.200 4.340 0.064 0.000 0.237 157 R C 2.459 178.884 176.300 0.209 0.000 1.137 157 R CA 1.468 57.661 56.100 0.155 0.000 0.951 157 R CB -0.467 29.952 30.300 0.199 0.000 0.851 157 R HN 0.368 nan 8.270 nan 0.000 0.434 158 L N 1.564 122.908 121.223 0.202 0.000 2.043 158 L HA -0.183 4.196 4.340 0.064 0.000 0.212 158 L C 1.613 178.515 176.870 0.053 0.000 1.075 158 L CA 1.965 56.845 54.840 0.068 0.000 0.752 158 L CB -0.472 41.459 42.059 -0.213 0.000 0.891 158 L HN 0.284 nan 8.230 nan 0.000 0.432 159 E N -1.409 118.812 120.200 0.036 0.000 2.150 159 E HA -0.200 4.188 4.350 0.064 0.000 0.193 159 E C 2.115 178.735 176.600 0.035 0.000 0.985 159 E CA 0.934 57.350 56.400 0.028 0.000 0.814 159 E CB -0.035 29.675 29.700 0.018 0.000 0.752 159 E HN 0.576 nan 8.360 nan 0.000 0.466 160 Q N -0.030 119.798 119.800 0.047 0.000 2.123 160 Q HA -0.033 4.345 4.340 0.064 0.000 0.196 160 Q C 2.376 178.398 176.000 0.036 0.000 0.958 160 Q CA 0.977 56.803 55.803 0.037 0.000 0.841 160 Q CB 0.240 29.000 28.738 0.037 0.000 0.915 160 Q HN 0.481 nan 8.270 nan 0.000 0.455 161 I N -4.080 116.526 120.570 0.060 0.000 4.035 161 I HA 0.412 4.620 4.170 0.064 0.000 0.321 161 I C 0.711 176.847 176.117 0.032 0.000 1.289 161 I CA 0.415 61.742 61.300 0.045 0.000 1.236 161 I CB 0.435 38.467 38.000 0.054 0.000 1.076 161 I HN 0.062 nan 8.210 nan 0.000 0.418 162 G N 1.966 110.797 108.800 0.051 0.000 2.712 162 G HA2 -0.333 3.665 3.960 0.064 0.000 0.686 162 G HA3 -0.333 3.665 3.960 0.064 0.000 0.686 162 G C -0.001 174.921 174.900 0.037 0.000 1.321 162 G CA 0.015 45.120 45.100 0.009 0.000 0.813 162 G HN 0.584 nan 8.290 nan 0.000 0.599 163 Y N 0.016 120.337 120.300 0.036 0.000 2.181 163 Y HA 0.021 4.610 4.550 0.065 0.000 0.288 163 Y C 2.606 178.554 175.900 0.080 0.000 1.146 163 Y CA 2.106 60.230 58.100 0.039 0.000 1.164 163 Y CB -0.464 37.991 38.460 -0.009 0.000 0.982 163 Y HN 0.622 nan 8.280 nan 0.000 0.515 164 K N 0.126 120.203 120.400 -0.537 0.000 2.001 164 K HA -0.265 4.093 4.320 0.064 0.000 0.214 164 K C 2.122 178.695 176.600 -0.044 0.000 1.050 164 K CA 2.165 58.292 56.287 -0.266 0.000 0.934 164 K CB -0.299 31.983 32.500 -0.363 0.000 0.718 164 K HN 0.301 nan 8.250 nan 0.000 0.443 165 E N 0.233 120.403 120.200 -0.049 0.000 2.106 165 E HA -0.171 4.217 4.350 0.064 0.000 0.192 165 E C 1.768 178.402 176.600 0.056 0.000 0.984 165 E CA 1.104 57.504 56.400 0.000 0.000 0.806 165 E CB -0.305 29.388 29.700 -0.013 0.000 0.750 165 E HN 0.315 nan 8.360 nan 0.000 0.458 166 Y N 0.252 120.550 120.300 -0.004 0.000 2.128 166 Y HA -0.200 4.388 4.550 0.064 0.000 0.284 166 Y C 1.921 177.839 175.900 0.030 0.000 1.154 166 Y CA 1.798 59.911 58.100 0.021 0.000 1.149 166 Y CB -0.049 38.438 38.460 0.045 0.000 0.976 166 Y HN 0.045 nan 8.280 nan 0.000 0.505 167 L N -0.072 121.312 121.223 0.269 0.000 2.093 167 L HA -0.249 4.129 4.340 0.064 0.000 0.208 167 L C 1.941 178.858 176.870 0.079 0.000 1.085 167 L CA 1.123 56.075 54.840 0.186 0.000 0.755 167 L CB -0.599 41.575 42.059 0.191 0.000 0.904 167 L HN 0.262 nan 8.230 nan 0.000 0.435 168 N N -0.062 118.667 118.700 0.049 0.000 2.289 168 N HA -0.190 4.588 4.740 0.064 0.000 0.184 168 N C 1.717 177.217 175.510 -0.015 0.000 1.016 168 N CA 1.114 54.171 53.050 0.013 0.000 0.872 168 N CB -0.090 38.398 38.487 0.001 0.000 0.973 168 N HN 0.511 nan 8.380 nan 0.000 0.433 169 Q N -0.344 119.428 119.800 -0.047 0.000 2.391 169 Q HA 0.117 4.496 4.340 0.064 0.000 0.211 169 Q C 0.793 176.735 176.000 -0.097 0.000 0.908 169 Q CA 0.188 55.940 55.803 -0.085 0.000 0.920 169 Q CB 0.744 29.402 28.738 -0.132 0.000 1.056 169 Q HN 0.243 nan 8.270 nan 0.000 0.523 170 K N 0.000 120.348 120.400 -0.087 0.000 2.780 170 K HA 0.000 4.358 4.320 0.064 0.000 0.191 170 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 170 K CB 0.000 32.517 32.500 0.029 0.000 1.064 170 K HN 0.000 nan 8.250 nan 0.000 0.543