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 2qq0_1_B DATA FIRST_RESID 2 DATA SEQUENCE SGKLTVITGP MYSGKTTELL SFVEIYKLGK KKVAVFKPKX XXXXXSTMIV DATA SEQUENCE SHXXXXVEAH VIERPEEMRK YIEEDTRGVF IDEVQFFNPS LFEVVKDLLD DATA SEQUENCE RGIDVFCAGL DLTHKQNPFE TTALLLSLAD TVIKKKAVCH RCGEYNATLT DATA SEQUENCE LKVAGGEEEI DVGGQEKYIA VCRDCYNTLK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.572 174.600 -0.047 0.000 1.055 2 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 2 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 3 G N 0.705 109.467 108.800 -0.064 0.000 2.539 3 G HA2 0.562 4.522 3.960 0.000 0.000 0.258 3 G HA3 0.562 4.522 3.960 0.000 0.000 0.258 3 G C -0.846 173.976 174.900 -0.130 0.000 1.202 3 G CA -0.557 44.491 45.100 -0.087 0.000 0.851 3 G HN 0.622 nan 8.290 nan 0.000 0.556 4 K N -0.071 120.221 120.400 -0.179 0.000 2.259 4 K HA 0.452 4.772 4.320 0.000 0.000 0.249 4 K C -1.142 175.238 176.600 -0.367 0.000 0.942 4 K CA -0.972 55.178 56.287 -0.228 0.000 0.816 4 K CB 2.497 34.874 32.500 -0.203 0.000 1.155 4 K HN 0.304 nan 8.250 nan 0.000 0.428 5 L N 1.005 122.029 121.223 -0.333 0.000 2.296 5 L HA 0.429 4.769 4.340 0.000 0.000 0.286 5 L C -0.800 175.839 176.870 -0.385 0.000 1.023 5 L CA 0.235 54.842 54.840 -0.389 0.000 0.812 5 L CB 1.666 43.566 42.059 -0.265 0.000 1.223 5 L HN 0.507 nan 8.230 nan 0.000 0.421 6 T N 4.758 118.995 114.554 -0.528 0.000 2.792 6 T HA 0.607 4.957 4.350 0.000 0.000 0.280 6 T C -0.712 173.876 174.700 -0.186 0.000 0.990 6 T CA -0.373 61.509 62.100 -0.364 0.000 0.960 6 T CB 1.398 69.954 68.868 -0.521 0.000 0.939 6 T HN 0.365 nan 8.240 nan 0.000 0.439 7 V N 5.061 124.932 119.914 -0.072 0.000 2.417 7 V HA 0.515 4.635 4.120 0.000 0.000 0.291 7 V C -0.256 175.870 176.094 0.052 0.000 1.024 7 V CA -0.804 61.492 62.300 -0.006 0.000 0.861 7 V CB 1.428 33.245 31.823 -0.011 0.000 0.985 7 V HN 0.794 nan 8.190 nan 0.000 0.436 8 I N 4.297 124.922 120.570 0.092 0.000 2.355 8 I HA 0.569 4.739 4.170 0.000 0.000 0.288 8 I C 0.135 176.295 176.117 0.071 0.000 0.999 8 I CA 0.184 61.556 61.300 0.120 0.000 1.163 8 I CB 1.821 39.937 38.000 0.194 0.000 1.316 8 I HN 0.657 nan 8.210 nan 0.000 0.454 9 T N 3.562 118.147 114.554 0.051 0.000 2.812 9 T HA 0.934 5.284 4.350 0.000 0.000 0.294 9 T C -0.509 174.199 174.700 0.014 0.000 1.159 9 T CA -0.080 62.033 62.100 0.021 0.000 1.008 9 T CB 1.989 70.865 68.868 0.014 0.000 1.289 9 T HN 0.978 nan 8.240 nan 0.000 0.514 10 G N 1.545 110.342 108.800 -0.005 0.000 2.369 10 G HA2 0.338 4.298 3.960 0.000 0.000 0.293 10 G HA3 0.338 4.298 3.960 0.000 0.000 0.293 10 G C -3.374 171.506 174.900 -0.033 0.000 1.301 10 G CA -0.509 44.582 45.100 -0.015 0.000 0.913 10 G HN 0.678 nan 8.290 nan 0.000 0.540 11 P HA 0.401 nan 4.420 nan 0.000 0.279 11 P C 0.344 177.562 177.300 -0.138 0.000 1.282 11 P CA -0.456 62.606 63.100 -0.065 0.000 0.788 11 P CB 0.521 32.205 31.700 -0.027 0.000 1.139 12 M N -0.719 118.716 119.600 -0.275 0.000 2.252 12 M HA -0.006 4.474 4.480 0.000 0.000 0.329 12 M C 0.145 176.135 176.300 -0.517 0.000 1.101 12 M CA 0.875 55.816 55.300 -0.598 0.000 1.117 12 M CB -0.742 31.207 32.600 -1.086 0.000 1.563 12 M HN 0.403 nan 8.290 nan 0.000 0.445 13 Y N -1.346 118.883 120.300 -0.118 0.000 4.729 13 Y HA -0.255 4.295 4.550 0.000 0.000 0.239 13 Y C 1.545 177.457 175.900 0.020 0.000 1.043 13 Y CA 0.723 58.759 58.100 -0.106 0.000 2.045 13 Y CB -3.014 35.372 38.460 -0.124 0.000 1.599 13 Y HN 0.832 nan 8.280 nan 0.000 0.655 14 S N -0.961 114.800 115.700 0.101 0.000 2.593 14 S HA 0.490 4.960 4.470 0.000 0.000 0.217 14 S C 1.715 176.396 174.600 0.136 0.000 0.966 14 S CA 0.588 58.859 58.200 0.119 0.000 0.914 14 S CB 0.574 63.806 63.200 0.052 0.000 0.776 14 S HN 1.732 nan 8.310 nan 0.000 0.523 15 G N 1.544 110.426 108.800 0.136 0.000 2.130 15 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 15 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 15 G C 0.643 175.605 174.900 0.104 0.000 0.999 15 G CA 0.319 45.494 45.100 0.125 0.000 0.686 15 G HN 0.500 nan 8.290 nan 0.000 0.515 16 K N -0.581 119.877 120.400 0.097 0.000 2.025 16 K HA -0.033 4.287 4.320 0.000 0.000 0.207 16 K C 2.580 179.239 176.600 0.099 0.000 1.049 16 K CA 1.761 58.103 56.287 0.092 0.000 0.933 16 K CB -0.268 32.268 32.500 0.061 0.000 0.714 16 K HN 0.310 nan 8.250 nan 0.000 0.438 17 T N 0.832 115.439 114.554 0.087 0.000 2.821 17 T HA -0.107 4.243 4.350 0.000 0.000 0.267 17 T C 1.908 176.639 174.700 0.052 0.000 1.046 17 T CA 1.630 63.772 62.100 0.070 0.000 1.139 17 T CB -0.308 68.589 68.868 0.049 0.000 0.871 17 T HN 0.262 nan 8.240 nan 0.000 0.454 18 T N 1.521 116.107 114.554 0.053 0.000 2.720 18 T HA -0.145 4.205 4.350 0.000 0.000 0.268 18 T C 1.933 176.628 174.700 -0.008 0.000 1.037 18 T CA 1.612 63.723 62.100 0.020 0.000 1.144 18 T CB -0.249 68.639 68.868 0.033 0.000 0.864 18 T HN 0.527 nan 8.240 nan 0.000 0.444 19 E N 0.293 120.505 120.200 0.020 0.000 2.072 19 E HA -0.093 4.257 4.350 0.000 0.000 0.191 19 E C 2.087 178.712 176.600 0.042 0.000 0.985 19 E CA 0.643 57.033 56.400 -0.017 0.000 0.801 19 E CB -0.253 29.488 29.700 0.069 0.000 0.750 19 E HN 0.278 nan 8.360 nan 0.000 0.452 20 L N 0.579 121.901 121.223 0.164 0.000 2.012 20 L HA -0.163 4.177 4.340 0.000 0.000 0.210 20 L C 2.076 178.998 176.870 0.087 0.000 1.073 20 L CA 1.642 56.637 54.840 0.259 0.000 0.748 20 L CB -0.339 41.854 42.059 0.222 0.000 0.891 20 L HN 0.254 nan 8.230 nan 0.000 0.431 21 L N -1.366 119.846 121.223 -0.018 0.000 2.141 21 L HA -0.178 4.162 4.340 0.000 0.000 0.209 21 L C 2.457 179.235 176.870 -0.154 0.000 1.094 21 L CA 1.096 55.866 54.840 -0.116 0.000 0.763 21 L CB -0.639 41.366 42.059 -0.089 0.000 0.908 21 L HN 0.245 nan 8.230 nan 0.000 0.437 22 S N -0.103 115.503 115.700 -0.157 0.000 2.370 22 S HA -0.164 4.306 4.470 0.000 0.000 0.226 22 S C 1.749 176.216 174.600 -0.222 0.000 1.033 22 S CA 1.494 59.558 58.200 -0.227 0.000 1.011 22 S CB -0.357 62.643 63.200 -0.334 0.000 0.852 22 S HN 0.256 nan 8.310 nan 0.000 0.457 23 F N 1.236 121.110 119.950 -0.126 0.000 2.259 23 F HA -0.003 4.524 4.527 0.000 0.000 0.298 23 F C 2.351 177.977 175.800 -0.291 0.000 1.088 23 F CA 0.091 57.992 58.000 -0.165 0.000 1.358 23 F CB -0.981 37.783 39.000 -0.394 0.000 1.040 23 F HN -0.012 nan 8.300 nan 0.000 0.505 24 V N 0.027 119.651 119.914 -0.483 0.000 2.287 24 V HA -0.319 3.801 4.120 0.000 0.000 0.248 24 V C 2.432 178.336 176.094 -0.316 0.000 1.053 24 V CA 2.244 64.007 62.300 -0.896 0.000 1.027 24 V CB -0.621 30.710 31.823 -0.819 0.000 0.646 24 V HN 0.359 nan 8.190 nan 0.000 0.447 25 E N -0.028 120.057 120.200 -0.191 0.000 2.085 25 E HA -0.244 4.106 4.350 0.000 0.000 0.194 25 E C 2.213 178.800 176.600 -0.022 0.000 0.994 25 E CA 1.805 58.146 56.400 -0.099 0.000 0.801 25 E CB -0.183 29.460 29.700 -0.095 0.000 0.743 25 E HN 0.618 nan 8.360 nan 0.000 0.453 26 I N 0.135 120.724 120.570 0.032 0.000 2.163 26 I HA -0.310 3.860 4.170 0.000 0.000 0.243 26 I C 2.103 178.269 176.117 0.081 0.000 1.085 26 I CA 1.306 62.652 61.300 0.077 0.000 1.347 26 I CB -0.327 37.769 38.000 0.160 0.000 1.044 26 I HN 0.194 nan 8.210 nan 0.000 0.408 27 Y N 0.993 121.302 120.300 0.016 0.000 2.200 27 Y HA -0.170 4.380 4.550 0.000 0.000 0.290 27 Y C 2.513 178.421 175.900 0.013 0.000 1.137 27 Y CA 1.280 59.416 58.100 0.060 0.000 1.163 27 Y CB -0.402 38.150 38.460 0.153 0.000 0.988 27 Y HN 0.019 nan 8.280 nan 0.000 0.518 28 K N -0.050 120.413 120.400 0.106 0.000 2.057 28 K HA -0.165 4.155 4.320 0.000 0.000 0.207 28 K C 1.949 178.557 176.600 0.015 0.000 1.049 28 K CA 1.427 57.734 56.287 0.033 0.000 0.931 28 K CB -0.474 32.011 32.500 -0.024 0.000 0.714 28 K HN 0.305 nan 8.250 nan 0.000 0.440 29 L N -0.030 121.194 121.223 0.003 0.000 2.201 29 L HA -0.096 4.244 4.340 0.000 0.000 0.212 29 L C 2.203 179.067 176.870 -0.011 0.000 1.105 29 L CA 1.062 55.896 54.840 -0.009 0.000 0.775 29 L CB -0.404 41.646 42.059 -0.016 0.000 0.913 29 L HN 0.290 nan 8.230 nan 0.000 0.440 30 G N -1.401 107.389 108.800 -0.017 0.000 3.026 30 G HA2 -0.073 3.887 3.960 0.000 0.000 0.208 30 G HA3 -0.073 3.887 3.960 0.000 0.000 0.208 30 G C 0.517 175.414 174.900 -0.005 0.000 1.169 30 G CA -0.259 44.824 45.100 -0.030 0.000 0.788 30 G HN 0.153 nan 8.290 nan 0.000 0.533 31 K N -0.221 120.187 120.400 0.014 0.000 3.077 31 K HA -0.167 4.153 4.320 0.000 0.000 0.264 31 K C -0.017 176.613 176.600 0.049 0.000 1.008 31 K CA 0.886 57.190 56.287 0.028 0.000 0.740 31 K CB -1.697 30.813 32.500 0.017 0.000 1.273 31 K HN 0.535 nan 8.250 nan 0.000 0.477 32 K N 0.874 121.323 120.400 0.082 0.000 2.159 32 K HA 0.282 4.602 4.320 0.000 0.000 0.266 32 K C 0.370 177.078 176.600 0.181 0.000 0.975 32 K CA -0.778 55.593 56.287 0.140 0.000 0.865 32 K CB 1.853 34.464 32.500 0.185 0.000 1.087 32 K HN 0.057 nan 8.250 nan 0.000 0.446 33 K N 2.356 122.852 120.400 0.161 0.000 2.350 33 K HA 0.157 4.477 4.320 0.000 0.000 0.279 33 K C -0.368 176.349 176.600 0.194 0.000 1.027 33 K CA -0.472 55.901 56.287 0.143 0.000 0.969 33 K CB 0.635 33.203 32.500 0.114 0.000 0.954 33 K HN 0.470 nan 8.250 nan 0.000 0.474 34 V N -0.055 119.956 119.914 0.162 0.000 2.960 34 V HA 0.915 5.035 4.120 0.000 0.000 0.315 34 V C -1.029 175.150 176.094 0.142 0.000 1.087 34 V CA -0.928 61.495 62.300 0.205 0.000 0.982 34 V CB 1.598 33.505 31.823 0.141 0.000 1.039 34 V HN 0.853 nan 8.190 nan 0.000 0.437 35 A N 2.527 125.451 122.820 0.174 0.000 2.359 35 A HA 0.876 5.196 4.320 0.000 0.000 0.303 35 A C -0.999 176.511 177.584 -0.122 0.000 1.066 35 A CA -0.615 51.430 52.037 0.013 0.000 0.730 35 A CB 1.804 20.882 19.000 0.131 0.000 1.211 35 A HN 1.379 nan 8.150 nan 0.000 0.439 36 V N 2.483 122.126 119.914 -0.451 0.000 2.540 36 V HA 0.694 4.814 4.120 0.000 0.000 0.302 36 V C -1.123 174.598 176.094 -0.621 0.000 1.035 36 V CA -0.318 61.787 62.300 -0.325 0.000 0.873 36 V CB 1.182 32.864 31.823 -0.236 0.000 0.992 36 V HN 0.747 nan 8.190 nan 0.000 0.428 37 F N 3.162 123.183 119.950 0.120 0.000 2.588 37 F HA 0.789 5.315 4.527 -0.000 0.000 0.314 37 F C 0.024 175.939 175.800 0.192 0.000 1.069 37 F CA -0.848 57.232 58.000 0.133 0.000 0.931 37 F CB 2.260 41.326 39.000 0.110 0.000 1.260 37 F HN 0.480 nan 8.300 nan 0.000 0.465 38 K N 1.147 121.801 120.400 0.423 0.000 2.508 38 K HA 0.656 4.976 4.320 0.000 0.000 0.260 38 K C -3.472 173.317 176.600 0.314 0.000 0.949 38 K CA -2.109 54.375 56.287 0.329 0.000 0.834 38 K CB 2.667 35.254 32.500 0.145 0.000 1.365 38 K HN 0.158 nan 8.250 nan 0.000 0.437 39 P HA 0.087 nan 4.420 nan 0.000 0.278 39 P C -0.933 176.308 177.300 -0.098 0.000 1.238 39 P CA -0.355 62.535 63.100 -0.349 0.000 0.794 39 P CB 1.154 32.369 31.700 -0.808 0.000 0.955 48 T N 3.710 118.254 114.554 -0.017 0.000 2.978 48 T HA 0.326 4.676 4.350 0.000 0.000 0.262 48 T C 0.642 175.311 174.700 -0.052 0.000 1.063 48 T CA 0.768 62.849 62.100 -0.033 0.000 1.140 48 T CB -0.344 68.501 68.868 -0.039 0.000 0.886 48 T HN 0.467 nan 8.240 nan 0.000 0.470 49 M N 1.746 121.319 119.600 -0.045 0.000 2.268 49 M HA 0.276 4.757 4.480 0.000 0.000 0.349 49 M C -0.381 175.891 176.300 -0.048 0.000 1.485 49 M CA 0.290 55.558 55.300 -0.053 0.000 1.094 49 M CB 0.082 32.655 32.600 -0.045 0.000 1.843 49 M HN -0.008 nan 8.290 nan 0.000 0.460 50 I N 4.452 124.987 120.570 -0.057 0.000 2.363 50 I HA 0.251 4.421 4.170 0.000 0.000 0.292 50 I C -0.585 175.501 176.117 -0.051 0.000 1.075 50 I CA -0.356 60.918 61.300 -0.043 0.000 1.333 50 I CB 0.415 38.393 38.000 -0.036 0.000 1.415 50 I HN 0.461 nan 8.210 nan 0.000 0.502 51 V N 5.442 125.323 119.914 -0.054 0.000 2.709 51 V HA 0.337 4.457 4.120 0.000 0.000 0.308 51 V C 0.133 176.177 176.094 -0.084 0.000 1.062 51 V CA -0.686 61.577 62.300 -0.061 0.000 0.901 51 V CB 2.160 33.948 31.823 -0.058 0.000 1.003 51 V HN 0.820 nan 8.190 nan 0.000 0.425 52 S N 3.590 119.255 115.700 -0.058 0.000 2.652 52 S HA 0.476 4.947 4.470 0.000 0.000 0.270 52 S C 0.140 174.705 174.600 -0.058 0.000 1.243 52 S CA -0.602 57.573 58.200 -0.042 0.000 0.999 52 S CB 0.624 63.838 63.200 0.025 0.000 0.973 52 S HN 0.693 nan 8.310 nan 0.000 0.544 59 E N 2.895 123.007 120.200 -0.146 0.000 2.414 59 E HA 0.643 4.993 4.350 0.000 0.000 0.263 59 E C -0.047 176.394 176.600 -0.264 0.000 1.000 59 E CA 0.416 56.708 56.400 -0.180 0.000 0.914 59 E CB 1.585 31.175 29.700 -0.183 0.000 0.948 59 E HN 2.164 nan 8.360 nan 0.000 0.444 60 A N 3.601 126.257 122.820 -0.274 0.000 2.454 60 A HA 0.371 4.691 4.320 0.000 0.000 0.302 60 A C -1.064 176.264 177.584 -0.427 0.000 1.079 60 A CA -0.934 50.890 52.037 -0.355 0.000 0.731 60 A CB 0.987 19.896 19.000 -0.152 0.000 1.299 60 A HN 0.744 nan 8.150 nan 0.000 0.413 61 H N 0.923 119.817 119.070 -0.294 0.000 2.819 61 H HA 0.278 4.834 4.556 0.000 0.000 0.303 61 H C -0.433 174.879 175.328 -0.027 0.000 1.058 61 H CA 0.124 56.002 56.048 -0.285 0.000 1.471 61 H CB 0.703 30.067 29.762 -0.663 0.000 1.480 61 H HN 0.269 nan 8.280 nan 0.000 0.517 62 V N 6.671 126.652 119.914 0.112 0.000 2.364 62 V HA 0.238 4.358 4.120 0.000 0.000 0.272 62 V C 0.727 176.941 176.094 0.199 0.000 1.036 62 V CA -0.383 62.005 62.300 0.147 0.000 0.880 62 V CB 0.273 32.145 31.823 0.082 0.000 0.991 62 V HN 0.599 nan 8.190 nan 0.000 0.460 63 I N 0.751 121.487 120.570 0.276 0.000 2.828 63 I HA 0.625 4.795 4.170 0.000 0.000 0.302 63 I C 0.516 176.811 176.117 0.296 0.000 1.101 63 I CA -0.657 60.816 61.300 0.290 0.000 1.031 63 I CB 2.511 40.700 38.000 0.315 0.000 1.231 63 I HN 0.364 nan 8.210 nan 0.000 0.427 64 E N 1.722 122.059 120.200 0.228 0.000 2.127 64 E HA 0.208 4.558 4.350 0.000 0.000 0.191 64 E C -0.038 176.727 176.600 0.274 0.000 0.964 64 E CA 0.436 56.946 56.400 0.183 0.000 0.832 64 E CB 0.434 30.201 29.700 0.112 0.000 0.790 64 E HN 0.451 nan 8.360 nan 0.000 0.465 65 R N 0.170 120.814 120.500 0.241 0.000 2.670 65 R HA 0.225 4.565 4.340 0.000 0.000 0.289 65 R C -2.200 174.129 176.300 0.050 0.000 0.965 65 R CA -1.928 54.281 56.100 0.181 0.000 0.899 65 R CB 1.257 31.613 30.300 0.093 0.000 1.173 65 R HN -0.129 nan 8.270 nan 0.000 0.456 66 P HA -0.146 nan 4.420 nan 0.000 0.218 66 P C 0.393 177.568 177.300 -0.210 0.000 1.148 66 P CA 1.254 64.177 63.100 -0.294 0.000 0.822 66 P CB 0.395 31.958 31.700 -0.227 0.000 0.784 67 E N -0.275 119.865 120.200 -0.099 0.000 2.267 67 E HA -0.185 4.166 4.350 0.000 0.000 0.197 67 E C 1.613 178.172 176.600 -0.069 0.000 0.998 67 E CA 0.926 57.280 56.400 -0.076 0.000 0.830 67 E CB -0.686 28.994 29.700 -0.034 0.000 0.751 67 E HN 0.459 nan 8.360 nan 0.000 0.491 68 E N -0.269 119.903 120.200 -0.046 0.000 2.418 68 E HA -0.073 4.277 4.350 0.000 0.000 0.197 68 E C 1.586 178.204 176.600 0.031 0.000 1.026 68 E CA 0.479 56.890 56.400 0.019 0.000 0.862 68 E CB -0.046 29.723 29.700 0.115 0.000 0.799 68 E HN 0.362 nan 8.360 nan 0.000 0.518 69 M N -0.049 119.450 119.600 -0.167 0.000 2.213 69 M HA -0.127 4.353 4.480 0.000 0.000 0.263 69 M C 2.175 178.460 176.300 -0.025 0.000 1.062 69 M CA 1.249 56.367 55.300 -0.304 0.000 1.105 69 M CB -0.154 31.991 32.600 -0.758 0.000 1.385 69 M HN -0.013 nan 8.290 nan 0.000 0.417 70 R N 0.806 121.264 120.500 -0.069 0.000 2.117 70 R HA -0.166 4.174 4.340 0.000 0.000 0.243 70 R C 2.080 178.347 176.300 -0.056 0.000 1.143 70 R CA 1.586 57.657 56.100 -0.048 0.000 0.968 70 R CB -0.236 30.026 30.300 -0.063 0.000 0.863 70 R HN 0.375 nan 8.270 nan 0.000 0.444 71 K N -0.781 119.533 120.400 -0.143 0.000 2.160 71 K HA -0.193 4.127 4.320 0.000 0.000 0.206 71 K C 1.292 177.684 176.600 -0.347 0.000 1.047 71 K CA 1.599 57.692 56.287 -0.323 0.000 0.930 71 K CB -0.067 32.077 32.500 -0.592 0.000 0.720 71 K HN 0.314 nan 8.250 nan 0.000 0.450 72 Y N -0.133 120.169 120.300 0.005 0.000 2.457 72 Y HA 0.148 4.698 4.550 0.000 0.000 0.263 72 Y C 0.207 176.144 175.900 0.061 0.000 1.164 72 Y CA -0.441 57.641 58.100 -0.029 0.000 1.274 72 Y CB 0.531 38.894 38.460 -0.163 0.000 1.097 72 Y HN -0.122 nan 8.280 nan 0.000 0.523 73 I N 1.774 122.462 120.570 0.196 0.000 2.291 73 I HA 0.165 4.335 4.170 0.000 0.000 0.292 73 I C 0.313 176.479 176.117 0.083 0.000 1.064 73 I CA -0.992 60.401 61.300 0.154 0.000 1.269 73 I CB 0.276 38.346 38.000 0.117 0.000 1.418 73 I HN 0.124 nan 8.210 nan 0.000 0.485 74 E N 4.605 124.856 120.200 0.085 0.000 2.292 74 E HA 0.219 4.569 4.350 0.000 0.000 0.258 74 E C 0.826 177.455 176.600 0.050 0.000 1.115 74 E CA -0.125 56.309 56.400 0.056 0.000 0.929 74 E CB 0.911 30.647 29.700 0.059 0.000 1.161 74 E HN 0.474 nan 8.360 nan 0.000 0.453 75 E N -0.074 120.148 120.200 0.036 0.000 2.160 75 E HA -0.164 4.186 4.350 0.000 0.000 0.195 75 E C 0.204 176.828 176.600 0.039 0.000 0.991 75 E CA 1.537 57.955 56.400 0.030 0.000 0.810 75 E CB 0.015 29.728 29.700 0.022 0.000 0.742 75 E HN 0.517 nan 8.360 nan 0.000 0.466 76 D N -0.526 119.903 120.400 0.049 0.000 2.424 76 D HA -0.002 4.638 4.640 0.000 0.000 0.220 76 D C -0.289 176.059 176.300 0.081 0.000 1.150 76 D CA -0.148 53.887 54.000 0.058 0.000 0.831 76 D CB -0.255 40.577 40.800 0.052 0.000 0.981 76 D HN -0.235 nan 8.370 nan 0.000 0.500 77 T N 1.249 115.855 114.554 0.087 0.000 2.867 77 T HA 0.077 4.427 4.350 0.000 0.000 0.297 77 T C 1.189 175.961 174.700 0.120 0.000 0.989 77 T CA -0.149 62.019 62.100 0.113 0.000 1.159 77 T CB 1.488 70.425 68.868 0.116 0.000 0.928 77 T HN 0.022 nan 8.240 nan 0.000 0.538 78 R N 1.858 122.461 120.500 0.172 0.000 2.195 78 R HA 0.251 4.591 4.340 0.000 0.000 0.197 78 R C 1.116 177.551 176.300 0.225 0.000 0.990 78 R CA 0.167 56.401 56.100 0.223 0.000 1.048 78 R CB 0.316 30.804 30.300 0.312 0.000 0.997 78 R HN 0.689 nan 8.270 nan 0.000 0.502 79 G N 0.368 109.256 108.800 0.147 0.000 2.662 79 G HA2 0.509 4.469 3.960 0.000 0.000 0.302 79 G HA3 0.509 4.469 3.960 0.000 0.000 0.302 79 G C -1.381 173.449 174.900 -0.118 0.000 1.389 79 G CA -0.267 44.731 45.100 -0.169 0.000 0.998 79 G HN -0.098 nan 8.290 nan 0.000 0.502 80 V N 1.694 121.416 119.914 -0.320 0.000 2.495 80 V HA 0.638 4.758 4.120 0.000 0.000 0.298 80 V C -1.046 174.836 176.094 -0.352 0.000 1.031 80 V CA -0.581 61.669 62.300 -0.084 0.000 0.871 80 V CB 1.250 33.103 31.823 0.050 0.000 0.988 80 V HN 0.598 nan 8.190 nan 0.000 0.432 81 F N 5.180 125.213 119.950 0.138 0.000 2.518 81 F HA 0.694 5.221 4.527 -0.000 0.000 0.323 81 F C -0.094 175.815 175.800 0.181 0.000 1.129 81 F CA -0.579 57.496 58.000 0.125 0.000 0.920 81 F CB 1.701 40.702 39.000 0.002 0.000 1.160 81 F HN 0.208 nan 8.300 nan 0.000 0.440 82 I N 2.562 123.316 120.570 0.307 0.000 2.478 82 I HA 0.309 4.479 4.170 0.000 0.000 0.287 82 I C -1.071 175.200 176.117 0.258 0.000 1.042 82 I CA -0.649 60.828 61.300 0.295 0.000 1.067 82 I CB 1.799 39.905 38.000 0.177 0.000 1.233 82 I HN 0.428 nan 8.210 nan 0.000 0.431 83 D N 5.159 125.716 120.400 0.261 0.000 2.268 83 D HA 0.246 4.886 4.640 0.000 0.000 0.249 83 D C 0.175 176.563 176.300 0.146 0.000 1.008 83 D CA 0.286 54.388 54.000 0.171 0.000 0.939 83 D CB 1.147 42.017 40.800 0.117 0.000 1.170 83 D HN 0.469 nan 8.370 nan 0.000 0.468 84 E N 0.718 120.927 120.200 0.015 0.000 2.389 84 E HA -0.152 4.199 4.350 0.000 0.000 0.243 84 E C 1.341 177.843 176.600 -0.163 0.000 1.154 84 E CA 0.658 56.970 56.400 -0.146 0.000 0.723 84 E CB -2.036 27.623 29.700 -0.069 0.000 1.261 84 E HN 0.418 nan 8.360 nan 0.000 0.390 85 V N -1.175 118.719 119.914 -0.034 0.000 2.720 85 V HA -0.305 3.815 4.120 0.000 0.000 0.256 85 V C 2.483 178.545 176.094 -0.053 0.000 1.082 85 V CA 2.026 64.400 62.300 0.123 0.000 1.101 85 V CB -0.500 31.397 31.823 0.123 0.000 0.693 85 V HN 0.410 nan 8.190 nan 0.000 0.479 86 Q N -0.021 119.535 119.800 -0.406 0.000 2.291 86 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 86 Q C 1.713 177.469 176.000 -0.407 0.000 0.976 86 Q CA 1.802 57.233 55.803 -0.621 0.000 0.875 86 Q CB -0.711 27.084 28.738 -1.572 0.000 0.927 86 Q HN 0.614 nan 8.270 nan 0.000 0.450 87 F N -0.304 119.487 119.950 -0.265 0.000 2.765 87 F HA 0.324 4.851 4.527 0.000 0.000 0.302 87 F C 0.399 176.053 175.800 -0.244 0.000 1.111 87 F CA -1.125 56.722 58.000 -0.254 0.000 1.359 87 F CB -0.058 38.741 39.000 -0.335 0.000 1.097 87 F HN -0.149 nan 8.300 nan 0.000 0.577 88 F N 0.573 120.595 119.950 0.120 0.000 2.371 88 F HA 0.186 4.713 4.527 0.001 0.000 0.329 88 F C 1.104 176.948 175.800 0.074 0.000 1.107 88 F CA -1.168 56.882 58.000 0.083 0.000 1.137 88 F CB 0.139 39.164 39.000 0.042 0.000 1.214 88 F HN -0.194 nan 8.300 nan 0.000 0.536 89 N N 3.083 121.968 118.700 0.310 0.000 2.407 89 N HA -0.016 4.725 4.740 0.000 0.000 0.250 89 N C -1.923 173.678 175.510 0.153 0.000 1.236 89 N CA -0.829 52.331 53.050 0.183 0.000 0.879 89 N CB 1.207 39.780 38.487 0.143 0.000 1.088 89 N HN 0.191 nan 8.380 nan 0.000 0.450 90 P HA -0.108 nan 4.420 nan 0.000 0.226 90 P C 1.164 178.523 177.300 0.098 0.000 1.146 90 P CA 0.916 64.072 63.100 0.093 0.000 0.773 90 P CB -0.001 31.729 31.700 0.050 0.000 0.772 91 S N -0.783 114.966 115.700 0.081 0.000 2.465 91 S HA -0.170 4.300 4.470 0.000 0.000 0.241 91 S C 1.769 176.399 174.600 0.049 0.000 1.000 91 S CA 0.707 58.946 58.200 0.065 0.000 0.964 91 S CB -1.453 61.769 63.200 0.037 0.000 0.763 91 S HN 0.041 nan 8.310 nan 0.000 0.512 92 L N 0.983 122.229 121.223 0.038 0.000 2.129 92 L HA 0.027 4.367 4.340 0.000 0.000 0.212 92 L C 1.946 178.823 176.870 0.010 0.000 1.087 92 L CA 1.473 56.292 54.840 -0.034 0.000 0.757 92 L CB -1.188 40.846 42.059 -0.043 0.000 0.896 92 L HN 0.391 nan 8.230 nan 0.000 0.434 93 F N 0.399 120.316 119.950 -0.054 0.000 2.069 93 F HA -0.231 4.296 4.527 0.001 0.000 0.298 93 F C 2.377 178.140 175.800 -0.061 0.000 1.113 93 F CA 2.056 60.025 58.000 -0.052 0.000 1.214 93 F CB -0.133 38.848 39.000 -0.031 0.000 0.978 93 F HN 0.145 nan 8.300 nan 0.000 0.474 94 E N 0.099 120.348 120.200 0.082 0.000 2.152 94 E HA -0.115 4.235 4.350 0.000 0.000 0.192 94 E C 2.523 179.056 176.600 -0.112 0.000 0.983 94 E CA 1.170 57.547 56.400 -0.039 0.000 0.818 94 E CB -0.687 29.049 29.700 0.060 0.000 0.758 94 E HN 0.368 nan 8.360 nan 0.000 0.467 95 V N 1.041 120.894 119.914 -0.102 0.000 2.295 95 V HA -0.214 3.906 4.120 0.000 0.000 0.246 95 V C 2.555 178.545 176.094 -0.173 0.000 1.049 95 V CA 1.349 63.567 62.300 -0.136 0.000 1.024 95 V CB -0.568 31.159 31.823 -0.160 0.000 0.648 95 V HN 0.064 nan 8.190 nan 0.000 0.447 96 V N -0.075 119.715 119.914 -0.207 0.000 2.358 96 V HA -0.274 3.847 4.120 0.000 0.000 0.246 96 V C 2.451 178.394 176.094 -0.252 0.000 1.047 96 V CA 2.285 64.448 62.300 -0.228 0.000 1.035 96 V CB -0.669 31.012 31.823 -0.238 0.000 0.658 96 V HN 0.565 nan 8.190 nan 0.000 0.452 97 K N 0.297 120.500 120.400 -0.327 0.000 2.063 97 K HA -0.311 4.009 4.320 0.000 0.000 0.208 97 K C 1.929 178.412 176.600 -0.194 0.000 1.048 97 K CA 2.411 58.511 56.287 -0.313 0.000 0.928 97 K CB -0.333 31.936 32.500 -0.385 0.000 0.713 97 K HN 0.588 nan 8.250 nan 0.000 0.442 98 D N 0.175 120.479 120.400 -0.159 0.000 2.117 98 D HA -0.159 4.481 4.640 0.000 0.000 0.197 98 D C 2.035 178.273 176.300 -0.103 0.000 0.987 98 D CA 1.152 55.086 54.000 -0.111 0.000 0.829 98 D CB 0.030 40.775 40.800 -0.092 0.000 0.961 98 D HN 0.243 nan 8.370 nan 0.000 0.460 99 L N -0.057 121.095 121.223 -0.117 0.000 2.017 99 L HA -0.156 4.184 4.340 0.000 0.000 0.208 99 L C 2.606 179.415 176.870 -0.103 0.000 1.073 99 L CA 0.772 55.551 54.840 -0.100 0.000 0.745 99 L CB -0.520 41.472 42.059 -0.112 0.000 0.894 99 L HN 0.212 nan 8.230 nan 0.000 0.432 100 L N -0.540 120.603 121.223 -0.134 0.000 2.083 100 L HA -0.227 4.113 4.340 0.000 0.000 0.209 100 L C 2.181 178.993 176.870 -0.097 0.000 1.083 100 L CA 1.022 55.784 54.840 -0.129 0.000 0.752 100 L CB -0.723 41.240 42.059 -0.161 0.000 0.899 100 L HN 0.286 nan 8.230 nan 0.000 0.433 101 D N 0.223 120.567 120.400 -0.093 0.000 2.218 101 D HA -0.126 4.514 4.640 0.000 0.000 0.204 101 D C 2.081 178.350 176.300 -0.051 0.000 0.976 101 D CA 1.008 54.966 54.000 -0.070 0.000 0.853 101 D CB -0.090 40.669 40.800 -0.068 0.000 0.939 101 D HN 0.311 nan 8.370 nan 0.000 0.481 102 R N -0.379 120.091 120.500 -0.050 0.000 2.313 102 R HA 0.190 4.530 4.340 0.000 0.000 0.199 102 R C 1.143 177.429 176.300 -0.023 0.000 0.958 102 R CA 0.540 56.620 56.100 -0.033 0.000 1.047 102 R CB 0.412 30.694 30.300 -0.030 0.000 0.955 102 R HN 0.130 nan 8.270 nan 0.000 0.481 103 G N 1.519 110.300 108.800 -0.032 0.000 2.141 103 G HA2 -0.255 3.705 3.960 0.000 0.000 0.242 103 G HA3 -0.255 3.705 3.960 0.000 0.000 0.242 103 G C 0.128 175.023 174.900 -0.008 0.000 0.982 103 G CA -0.322 44.767 45.100 -0.019 0.000 0.662 103 G HN 0.246 nan 8.290 nan 0.000 0.527 104 I N 1.707 122.262 120.570 -0.026 0.000 2.342 104 I HA 0.283 4.453 4.170 0.000 0.000 0.291 104 I C -0.221 175.850 176.117 -0.077 0.000 1.010 104 I CA -0.848 60.440 61.300 -0.020 0.000 1.308 104 I CB 0.924 38.910 38.000 -0.023 0.000 1.400 104 I HN -0.051 nan 8.210 nan 0.000 0.488 105 D N 5.947 126.310 120.400 -0.062 0.000 2.345 105 D HA 0.286 4.926 4.640 0.000 0.000 0.247 105 D C -0.398 175.689 176.300 -0.355 0.000 1.108 105 D CA 0.083 53.965 54.000 -0.197 0.000 0.894 105 D CB 1.931 42.711 40.800 -0.033 0.000 1.203 105 D HN 0.046 nan 8.370 nan 0.000 0.430 106 V N 2.637 122.231 119.914 -0.533 0.000 2.604 106 V HA 0.439 4.559 4.120 0.000 0.000 0.305 106 V C -0.585 175.062 176.094 -0.746 0.000 1.043 106 V CA -0.812 61.193 62.300 -0.493 0.000 0.888 106 V CB 1.345 32.978 31.823 -0.316 0.000 0.995 106 V HN 0.327 nan 8.190 nan 0.000 0.429 107 F N 2.479 122.129 119.950 -0.501 0.000 2.477 107 F HA 0.604 5.131 4.527 -0.000 0.000 0.335 107 F C 0.048 175.772 175.800 -0.127 0.000 1.130 107 F CA -0.473 57.331 58.000 -0.326 0.000 0.948 107 F CB 1.666 40.468 39.000 -0.332 0.000 1.154 107 F HN 0.356 nan 8.300 nan 0.000 0.439 108 C N 2.884 122.224 119.300 0.068 0.000 2.408 108 C HA 0.886 5.346 4.460 0.000 0.000 0.321 108 C C 0.014 175.070 174.990 0.111 0.000 1.245 108 C CA -0.750 58.318 59.018 0.083 0.000 1.523 108 C CB 0.642 28.392 27.740 0.018 0.000 2.178 108 C HN 0.913 nan 8.230 nan 0.000 0.488 109 A N 2.526 125.419 122.820 0.121 0.000 2.342 109 A HA 1.003 5.323 4.320 0.000 0.000 0.323 109 A C -0.080 177.515 177.584 0.018 0.000 1.125 109 A CA -0.021 52.069 52.037 0.089 0.000 0.785 109 A CB 1.081 20.149 19.000 0.113 0.000 1.221 109 A HN 1.452 nan 8.150 nan 0.000 0.463 110 G N 0.299 109.080 108.800 -0.031 0.000 2.547 110 G HA2 0.500 4.460 3.960 0.000 0.000 0.291 110 G HA3 0.500 4.460 3.960 0.000 0.000 0.291 110 G C -1.242 173.565 174.900 -0.156 0.000 1.471 110 G CA -0.885 44.129 45.100 -0.143 0.000 0.798 110 G HN 0.727 nan 8.290 nan 0.000 0.504 111 L N 0.986 122.039 121.223 -0.282 0.000 2.426 111 L HA 0.213 4.553 4.340 0.000 0.000 0.271 111 L C 1.232 178.106 176.870 0.006 0.000 1.169 111 L CA -0.577 54.170 54.840 -0.155 0.000 0.836 111 L CB 0.946 42.885 42.059 -0.200 0.000 1.112 111 L HN 0.828 nan 8.230 nan 0.000 0.465 112 D N 2.142 122.590 120.400 0.080 0.000 2.216 112 D HA 0.045 4.685 4.640 0.000 0.000 0.208 112 D C 0.283 176.687 176.300 0.174 0.000 0.960 112 D CA 0.833 54.900 54.000 0.112 0.000 0.861 112 D CB 0.167 40.989 40.800 0.036 0.000 0.985 112 D HN 0.240 nan 8.370 nan 0.000 0.493 113 L N 0.557 121.872 121.223 0.153 0.000 2.401 113 L HA 0.391 4.731 4.340 0.000 0.000 0.266 113 L C 0.366 177.206 176.870 -0.050 0.000 0.991 113 L CA -1.078 53.753 54.840 -0.016 0.000 0.818 113 L CB 2.271 44.287 42.059 -0.072 0.000 1.321 113 L HN -0.054 nan 8.230 nan 0.000 0.413 114 T N -3.431 110.869 114.554 -0.424 0.000 2.701 114 T HA 0.012 4.362 4.350 0.000 0.000 0.303 114 T C 1.366 176.024 174.700 -0.070 0.000 1.030 114 T CA 0.046 61.940 62.100 -0.344 0.000 1.010 114 T CB 0.414 68.945 68.868 -0.561 0.000 1.007 114 T HN 0.822 nan 8.240 nan 0.000 0.532 115 H N 0.233 119.347 119.070 0.074 0.000 2.518 115 H HA 0.059 4.615 4.556 0.000 0.000 0.289 115 H C 1.002 176.460 175.328 0.216 0.000 1.051 115 H CA 0.944 57.108 56.048 0.193 0.000 1.280 115 H CB -0.087 29.860 29.762 0.307 0.000 1.380 115 H HN 0.666 nan 8.280 nan 0.000 0.566 116 K N 0.560 120.764 120.400 -0.326 0.000 2.387 116 K HA 0.050 4.370 4.320 0.000 0.000 0.198 116 K C 0.089 176.633 176.600 -0.093 0.000 1.022 116 K CA -0.028 56.162 56.287 -0.162 0.000 1.128 116 K CB 0.560 32.884 32.500 -0.292 0.000 0.853 116 K HN 0.268 nan 8.250 nan 0.000 0.523 117 Q N 0.197 119.916 119.800 -0.136 0.000 2.502 117 Q HA -0.196 4.144 4.340 0.000 0.000 0.273 117 Q C -1.118 174.780 176.000 -0.170 0.000 1.127 117 Q CA 0.404 56.102 55.803 -0.176 0.000 0.952 117 Q CB -1.922 26.687 28.738 -0.215 0.000 1.333 117 Q HN 0.480 nan 8.270 nan 0.000 0.494 118 N N 1.789 120.359 118.700 -0.217 0.000 2.509 118 N HA 0.355 5.095 4.740 0.000 0.000 0.287 118 N C -2.512 172.838 175.510 -0.267 0.000 1.121 118 N CA -1.531 51.388 53.050 -0.218 0.000 0.977 118 N CB 0.906 39.253 38.487 -0.234 0.000 1.167 118 N HN -0.051 nan 8.380 nan 0.000 0.476 119 P HA 0.052 nan 4.420 nan 0.000 0.271 119 P C -0.965 176.235 177.300 -0.166 0.000 1.216 119 P CA 0.083 63.104 63.100 -0.130 0.000 0.776 119 P CB 0.385 32.048 31.700 -0.062 0.000 0.881 120 F N 1.571 121.494 119.950 -0.045 0.000 2.471 120 F HA 0.095 4.623 4.527 0.000 0.000 0.365 120 F C 2.077 177.863 175.800 -0.025 0.000 1.095 120 F CA 0.221 58.199 58.000 -0.038 0.000 1.174 120 F CB 0.311 39.269 39.000 -0.069 0.000 1.105 120 F HN 0.492 nan 8.300 nan 0.000 0.535 121 E N 1.786 122.088 120.200 0.170 0.000 2.049 121 E HA -0.229 4.121 4.350 0.000 0.000 0.198 121 E C 1.564 178.217 176.600 0.088 0.000 1.007 121 E CA 2.212 58.665 56.400 0.089 0.000 0.809 121 E CB 0.135 29.875 29.700 0.068 0.000 0.749 121 E HN 0.738 nan 8.360 nan 0.000 0.450 122 T N 0.075 114.700 114.554 0.119 0.000 2.746 122 T HA -0.127 4.223 4.350 0.000 0.000 0.267 122 T C 1.889 176.643 174.700 0.090 0.000 1.039 122 T CA 1.735 63.898 62.100 0.104 0.000 1.142 122 T CB -0.486 68.458 68.868 0.126 0.000 0.866 122 T HN 0.263 nan 8.240 nan 0.000 0.444 123 T N 1.991 116.592 114.554 0.079 0.000 2.746 123 T HA -0.012 4.338 4.350 0.000 0.000 0.267 123 T C 2.419 177.156 174.700 0.062 0.000 1.039 123 T CA 1.099 63.233 62.100 0.056 0.000 1.142 123 T CB -0.530 68.362 68.868 0.040 0.000 0.866 123 T HN 0.438 nan 8.240 nan 0.000 0.444 124 A N 1.382 124.241 122.820 0.065 0.000 1.902 124 A HA -0.001 4.319 4.320 0.000 0.000 0.217 124 A C 2.312 179.915 177.584 0.032 0.000 1.181 124 A CA 1.209 53.269 52.037 0.037 0.000 0.623 124 A CB -0.854 18.158 19.000 0.019 0.000 0.818 124 A HN 0.475 nan 8.150 nan 0.000 0.443 125 L N -0.858 120.384 121.223 0.032 0.000 2.046 125 L HA -0.163 4.177 4.340 0.000 0.000 0.208 125 L C 2.532 179.534 176.870 0.219 0.000 1.077 125 L CA 1.052 55.908 54.840 0.027 0.000 0.747 125 L CB -0.546 41.488 42.059 -0.041 0.000 0.896 125 L HN 0.363 nan 8.230 nan 0.000 0.432 126 L N -0.633 120.698 121.223 0.181 0.000 2.141 126 L HA -0.189 4.151 4.340 0.000 0.000 0.209 126 L C 2.473 179.391 176.870 0.080 0.000 1.094 126 L CA 0.831 55.755 54.840 0.141 0.000 0.763 126 L CB -0.324 41.777 42.059 0.069 0.000 0.908 126 L HN 0.253 nan 8.230 nan 0.000 0.437 127 L N -0.472 120.788 121.223 0.063 0.000 2.131 127 L HA -0.210 4.130 4.340 0.000 0.000 0.210 127 L C 2.866 179.763 176.870 0.045 0.000 1.092 127 L CA 1.539 56.401 54.840 0.036 0.000 0.759 127 L CB -0.556 41.519 42.059 0.027 0.000 0.903 127 L HN 0.413 nan 8.230 nan 0.000 0.435 128 S N -0.105 115.642 115.700 0.078 0.000 2.387 128 S HA -0.167 4.303 4.470 0.000 0.000 0.226 128 S C 1.868 176.538 174.600 0.116 0.000 1.026 128 S CA 0.784 59.036 58.200 0.087 0.000 0.972 128 S CB -0.449 62.798 63.200 0.078 0.000 0.814 128 S HN 0.299 nan 8.310 nan 0.000 0.477 129 L N 1.998 123.318 121.223 0.162 0.000 2.341 129 L HA 0.461 4.802 4.340 0.000 0.000 0.214 129 L C 1.212 178.056 176.870 -0.043 0.000 1.115 129 L CA 0.421 55.288 54.840 0.046 0.000 0.820 129 L CB -1.046 40.955 42.059 -0.098 0.000 0.944 129 L HN 0.416 nan 8.230 nan 0.000 0.452 130 A N -0.410 122.390 122.820 -0.032 0.000 2.531 130 A HA 0.002 4.322 4.320 0.000 0.000 0.236 130 A C 1.016 178.557 177.584 -0.072 0.000 1.062 130 A CA 0.413 52.407 52.037 -0.072 0.000 0.760 130 A CB -0.081 18.887 19.000 -0.054 0.000 0.995 130 A HN 0.473 nan 8.150 nan 0.000 0.501 131 D N 0.327 120.665 120.400 -0.104 0.000 2.213 131 D HA 0.009 4.649 4.640 0.000 0.000 0.205 131 D C -0.030 176.230 176.300 -0.066 0.000 0.961 131 D CA 1.459 55.407 54.000 -0.087 0.000 0.853 131 D CB 0.267 40.999 40.800 -0.113 0.000 0.967 131 D HN 0.547 nan 8.370 nan 0.000 0.496 132 T N 0.649 115.156 114.554 -0.080 0.000 2.921 132 T HA 0.392 4.742 4.350 0.000 0.000 0.297 132 T C -0.562 174.120 174.700 -0.031 0.000 1.013 132 T CA -0.542 61.532 62.100 -0.045 0.000 0.990 132 T CB 3.069 71.910 68.868 -0.044 0.000 1.023 132 T HN -0.327 nan 8.240 nan 0.000 0.447 133 V N 4.385 124.299 119.914 0.001 0.000 2.409 133 V HA 0.522 4.643 4.120 0.000 0.000 0.291 133 V C -0.405 175.715 176.094 0.043 0.000 1.020 133 V CA -0.778 61.532 62.300 0.016 0.000 0.848 133 V CB 1.462 33.292 31.823 0.011 0.000 0.990 133 V HN 0.794 nan 8.190 nan 0.000 0.430 134 I N 5.486 126.096 120.570 0.068 0.000 2.330 134 I HA 0.386 4.557 4.170 0.000 0.000 0.286 134 I C 0.166 176.324 176.117 0.069 0.000 1.025 134 I CA -0.544 60.810 61.300 0.091 0.000 1.197 134 I CB 1.005 39.097 38.000 0.154 0.000 1.358 134 I HN 0.366 nan 8.210 nan 0.000 0.467 135 K N 6.833 127.261 120.400 0.047 0.000 2.262 135 K HA 0.353 4.673 4.320 0.000 0.000 0.282 135 K C -0.372 176.243 176.600 0.024 0.000 1.066 135 K CA -0.658 55.644 56.287 0.025 0.000 0.901 135 K CB 1.260 33.763 32.500 0.005 0.000 1.089 135 K HN 0.354 nan 8.250 nan 0.000 0.476 136 K N 2.867 123.282 120.400 0.025 0.000 2.110 136 K HA 0.361 4.681 4.320 0.000 0.000 0.263 136 K C 0.212 176.789 176.600 -0.037 0.000 0.975 136 K CA -0.545 55.759 56.287 0.027 0.000 0.895 136 K CB 1.656 34.195 32.500 0.065 0.000 1.060 136 K HN 0.379 nan 8.250 nan 0.000 0.448 137 K N 0.472 120.802 120.400 -0.117 0.000 2.238 137 K HA 0.694 5.014 4.320 0.000 0.000 0.239 137 K C -0.517 176.009 176.600 -0.123 0.000 0.987 137 K CA -0.895 55.235 56.287 -0.261 0.000 0.857 137 K CB 1.947 34.046 32.500 -0.667 0.000 1.154 137 K HN 0.663 nan 8.250 nan 0.000 0.439 138 A N 0.716 123.502 122.820 -0.057 0.000 2.344 138 A HA 0.565 4.885 4.320 0.000 0.000 0.307 138 A C -0.756 176.943 177.584 0.192 0.000 1.151 138 A CA -0.731 51.400 52.037 0.156 0.000 0.842 138 A CB 1.046 20.149 19.000 0.172 0.000 1.350 138 A HN 0.371 nan 8.150 nan 0.000 0.459 139 V N 0.486 120.571 119.914 0.285 0.000 2.508 139 V HA 0.148 4.268 4.120 0.000 0.000 0.281 139 V C 0.684 176.875 176.094 0.163 0.000 1.041 139 V CA -0.487 61.953 62.300 0.233 0.000 1.016 139 V CB 0.628 32.555 31.823 0.174 0.000 0.984 139 V HN 0.912 nan 8.190 nan 0.000 0.478 140 C N 6.110 125.491 119.300 0.134 0.000 2.648 140 C HA 0.066 4.526 4.460 0.000 0.000 0.415 140 C C 2.041 177.113 174.990 0.137 0.000 1.366 140 C CA -0.280 58.819 59.018 0.134 0.000 1.756 140 C CB -0.998 26.805 27.740 0.104 0.000 2.549 140 C HN 1.049 nan 8.230 nan 0.000 0.597 141 H N 4.028 123.140 119.070 0.070 0.000 2.456 141 H HA -0.088 4.468 4.556 0.000 0.000 0.296 141 H C 2.257 177.607 175.328 0.037 0.000 1.079 141 H CA 2.327 58.403 56.048 0.045 0.000 1.322 141 H CB 0.148 29.940 29.762 0.051 0.000 1.388 141 H HN 0.836 nan 8.280 nan 0.000 0.538 142 R N 0.013 120.602 120.500 0.149 0.000 2.064 142 R HA -0.039 4.301 4.340 0.000 0.000 0.221 142 R C 2.662 178.983 176.300 0.035 0.000 1.136 142 R CA 1.371 57.526 56.100 0.092 0.000 0.980 142 R CB -0.278 30.090 30.300 0.113 0.000 0.876 142 R HN 0.391 nan 8.270 nan 0.000 0.437 143 C N -1.461 117.868 119.300 0.047 0.000 2.926 143 C HA 0.538 4.998 4.460 0.000 0.000 0.272 143 C C 1.514 176.521 174.990 0.028 0.000 1.249 143 C CA -0.063 58.975 59.018 0.034 0.000 1.691 143 C CB -0.027 27.738 27.740 0.042 0.000 1.983 143 C HN 0.728 nan 8.230 nan 0.000 0.615 144 G N 0.821 109.640 108.800 0.031 0.000 2.184 144 G HA2 -0.188 3.772 3.960 0.000 0.000 0.264 144 G HA3 -0.188 3.772 3.960 0.000 0.000 0.264 144 G C -0.199 174.739 174.900 0.062 0.000 0.975 144 G CA 0.601 45.719 45.100 0.030 0.000 0.642 144 G HN 0.641 nan 8.290 nan 0.000 0.536 145 E N -0.832 119.413 120.200 0.075 0.000 2.349 145 E HA 0.336 4.686 4.350 0.000 0.000 0.262 145 E C -0.210 176.487 176.600 0.162 0.000 1.088 145 E CA -0.853 55.608 56.400 0.101 0.000 0.899 145 E CB 0.584 30.329 29.700 0.075 0.000 1.044 145 E HN 0.211 nan 8.360 nan 0.000 0.420 146 Y N 3.798 124.115 120.300 0.027 0.000 2.735 146 Y HA 0.083 4.633 4.550 0.000 0.000 0.354 146 Y C 0.123 176.044 175.900 0.034 0.000 1.288 146 Y CA -0.495 57.624 58.100 0.032 0.000 1.836 146 Y CB -0.850 37.626 38.460 0.027 0.000 1.920 146 Y HN 0.333 nan 8.280 nan 0.000 0.438 147 N N 1.123 119.783 118.700 -0.066 0.000 2.193 147 N HA 0.201 4.941 4.740 0.000 0.000 0.236 147 N C -0.667 174.798 175.510 -0.074 0.000 1.347 147 N CA 0.036 53.025 53.050 -0.100 0.000 0.812 147 N CB -0.286 38.190 38.487 -0.019 0.000 1.297 147 N HN 0.244 nan 8.380 nan 0.000 0.499 148 A N 0.465 123.247 122.820 -0.062 0.000 2.362 148 A HA 0.535 4.855 4.320 0.000 0.000 0.276 148 A C 1.053 178.612 177.584 -0.041 0.000 1.153 148 A CA 0.168 52.203 52.037 -0.003 0.000 0.813 148 A CB 0.244 19.285 19.000 0.070 0.000 1.081 148 A HN 0.399 nan 8.150 nan 0.000 0.507 149 T N 0.286 114.823 114.554 -0.028 0.000 3.004 149 T HA 0.431 4.781 4.350 0.000 0.000 0.266 149 T C 0.225 174.903 174.700 -0.038 0.000 0.986 149 T CA 0.045 62.118 62.100 -0.046 0.000 0.902 149 T CB -0.416 68.416 68.868 -0.060 0.000 1.118 149 T HN 0.377 nan 8.240 nan 0.000 0.522 150 L N 1.250 122.468 121.223 -0.009 0.000 2.323 150 L HA 0.661 5.001 4.340 0.000 0.000 0.265 150 L C -0.652 176.273 176.870 0.091 0.000 1.012 150 L CA -1.049 53.786 54.840 -0.008 0.000 0.820 150 L CB 2.441 44.443 42.059 -0.096 0.000 1.334 150 L HN -0.023 nan 8.230 nan 0.000 0.427 151 T N 2.197 116.826 114.554 0.124 0.000 2.824 151 T HA 0.609 4.959 4.350 0.000 0.000 0.280 151 T C -0.790 174.129 174.700 0.366 0.000 0.995 151 T CA -0.386 61.829 62.100 0.191 0.000 1.009 151 T CB 1.978 70.891 68.868 0.075 0.000 0.955 151 T HN 0.270 nan 8.240 nan 0.000 0.452 152 L N 2.427 123.850 121.223 0.334 0.000 2.365 152 L HA 0.619 4.959 4.340 0.000 0.000 0.273 152 L C -0.392 176.595 176.870 0.195 0.000 1.000 152 L CA -0.647 54.355 54.840 0.270 0.000 0.819 152 L CB 1.536 43.649 42.059 0.091 0.000 1.284 152 L HN 0.464 nan 8.230 nan 0.000 0.418 153 K N 3.240 123.689 120.400 0.081 0.000 2.227 153 K HA 0.419 4.739 4.320 0.000 0.000 0.280 153 K C 0.337 176.818 176.600 -0.199 0.000 1.041 153 K CA -0.208 55.958 56.287 -0.202 0.000 0.905 153 K CB 1.153 33.280 32.500 -0.621 0.000 1.068 153 K HN 0.637 nan 8.250 nan 0.000 0.470 154 V N 0.330 120.111 119.914 -0.222 0.000 3.605 154 V HA 0.504 4.624 4.120 0.000 0.000 0.284 154 V C 0.089 176.086 176.094 -0.161 0.000 1.386 154 V CA 0.224 62.428 62.300 -0.160 0.000 1.053 154 V CB 0.195 31.936 31.823 -0.138 0.000 0.857 154 V HN 0.620 nan 8.190 nan 0.000 0.436 155 A N -1.030 121.661 122.820 -0.216 0.000 2.610 155 A HA 0.869 5.189 4.320 0.000 0.000 0.291 155 A C 0.254 177.719 177.584 -0.198 0.000 1.086 155 A CA 0.079 52.015 52.037 -0.168 0.000 0.677 155 A CB 0.790 19.712 19.000 -0.130 0.000 1.278 155 A HN 1.969 nan 8.150 nan 0.000 0.414 156 G N -0.875 107.847 108.800 -0.131 0.000 2.681 156 G HA2 0.410 4.370 3.960 0.000 0.000 0.220 156 G HA3 0.410 4.370 3.960 0.000 0.000 0.220 156 G C 0.651 175.492 174.900 -0.098 0.000 1.353 156 G CA 0.149 45.182 45.100 -0.111 0.000 0.872 156 G HN 2.265 nan 8.290 nan 0.000 0.557 157 G N -1.702 107.057 108.800 -0.068 0.000 2.525 157 G HA2 0.539 4.499 3.960 0.000 0.000 0.287 157 G HA3 0.539 4.499 3.960 0.000 0.000 0.287 157 G C 0.701 175.587 174.900 -0.023 0.000 1.350 157 G CA 0.729 45.810 45.100 -0.033 0.000 1.039 157 G HN 0.843 nan 8.290 nan 0.000 0.513 158 E N -0.475 119.748 120.200 0.038 0.000 2.481 158 E HA 0.001 4.351 4.350 0.000 0.000 0.195 158 E C 0.026 176.764 176.600 0.230 0.000 1.047 158 E CA -0.084 56.394 56.400 0.129 0.000 0.867 158 E CB 0.058 29.820 29.700 0.102 0.000 0.858 158 E HN 0.482 nan 8.360 nan 0.000 0.513 159 E N 0.814 121.109 120.200 0.158 0.000 2.568 159 E HA -0.135 4.215 4.350 0.000 0.000 0.262 159 E C 0.366 177.175 176.600 0.347 0.000 0.961 159 E CA 0.552 57.062 56.400 0.183 0.000 0.945 159 E CB 0.382 30.157 29.700 0.124 0.000 0.924 159 E HN 0.169 nan 8.360 nan 0.000 0.467 160 E N 1.311 121.664 120.200 0.255 0.000 2.385 160 E HA 0.020 4.370 4.350 0.000 0.000 0.194 160 E C 0.015 176.815 176.600 0.334 0.000 1.013 160 E CA 0.215 56.772 56.400 0.260 0.000 0.866 160 E CB 0.389 30.105 29.700 0.026 0.000 0.832 160 E HN 0.367 nan 8.360 nan 0.000 0.500 161 I N 1.933 122.668 120.570 0.275 0.000 2.330 161 I HA 0.260 4.430 4.170 0.000 0.000 0.286 161 I C -0.642 175.598 176.117 0.204 0.000 1.025 161 I CA -0.328 61.144 61.300 0.286 0.000 1.197 161 I CB 1.041 39.153 38.000 0.186 0.000 1.358 161 I HN -0.141 nan 8.210 nan 0.000 0.467 162 D N 5.915 126.475 120.400 0.266 0.000 2.333 162 D HA 0.166 4.806 4.640 0.000 0.000 0.225 162 D C -0.971 175.504 176.300 0.292 0.000 1.345 162 D CA -0.143 53.987 54.000 0.216 0.000 0.971 162 D CB 1.705 42.633 40.800 0.213 0.000 1.451 162 D HN 0.052 nan 8.370 nan 0.000 0.561 163 V N 2.456 122.462 119.914 0.155 0.000 2.637 163 V HA 0.796 4.916 4.120 0.000 0.000 0.296 163 V C 1.329 177.554 176.094 0.219 0.000 1.046 163 V CA 0.936 63.336 62.300 0.167 0.000 1.066 163 V CB 0.894 32.731 31.823 0.023 0.000 0.968 163 V HN 0.745 nan 8.190 nan 0.000 0.483 164 G N 2.643 111.617 108.800 0.289 0.000 2.315 164 G HA2 0.595 4.555 3.960 0.000 0.000 0.294 164 G HA3 0.595 4.555 3.960 0.000 0.000 0.294 164 G C -0.460 174.669 174.900 0.383 0.000 1.300 164 G CA 0.080 45.356 45.100 0.292 0.000 0.843 164 G HN 1.003 nan 8.290 nan 0.000 0.527 165 G N -1.431 107.588 108.800 0.364 0.000 3.340 165 G HA2 0.521 4.481 3.960 0.000 0.000 0.176 165 G HA3 0.521 4.481 3.960 0.000 0.000 0.176 165 G C 1.024 176.175 174.900 0.417 0.000 1.103 165 G CA 1.002 46.374 45.100 0.453 0.000 0.779 165 G HN 1.155 nan 8.290 nan 0.000 0.673 166 Q N 0.529 120.509 119.800 0.301 0.000 2.291 166 Q HA -0.054 4.286 4.340 0.000 0.000 0.206 166 Q C 1.715 177.763 176.000 0.080 0.000 0.976 166 Q CA 2.276 58.166 55.803 0.145 0.000 0.875 166 Q CB -0.241 28.506 28.738 0.014 0.000 0.927 166 Q HN 0.595 nan 8.270 nan 0.000 0.450 167 E N 1.323 121.569 120.200 0.076 0.000 2.418 167 E HA -0.132 4.218 4.350 0.000 0.000 0.197 167 E C 0.982 177.548 176.600 -0.056 0.000 1.026 167 E CA 0.970 57.377 56.400 0.011 0.000 0.862 167 E CB 0.094 29.803 29.700 0.016 0.000 0.799 167 E HN 0.584 nan 8.360 nan 0.000 0.518 168 K N -1.205 119.144 120.400 -0.084 0.000 2.511 168 K HA 0.183 4.503 4.320 0.000 0.000 0.206 168 K C -0.482 175.822 176.600 -0.495 0.000 1.333 168 K CA 0.057 56.128 56.287 -0.360 0.000 0.957 168 K CB 0.978 33.146 32.500 -0.553 0.000 1.172 168 K HN -0.043 nan 8.250 nan 0.000 0.547 169 Y N 0.980 121.315 120.300 0.059 0.000 2.477 169 Y HA 0.452 5.003 4.550 0.000 0.000 0.347 169 Y C -0.244 175.757 175.900 0.168 0.000 0.981 169 Y CA -1.463 56.686 58.100 0.082 0.000 1.033 169 Y CB 1.518 40.031 38.460 0.089 0.000 1.245 169 Y HN -0.080 nan 8.280 nan 0.000 0.455 170 I N -0.139 120.593 120.570 0.270 0.000 2.892 170 I HA 1.027 5.197 4.170 0.000 0.000 0.306 170 I C -0.795 175.491 176.117 0.282 0.000 1.078 170 I CA -1.327 60.091 61.300 0.197 0.000 1.032 170 I CB 2.229 40.104 38.000 -0.208 0.000 1.229 170 I HN 0.622 nan 8.210 nan 0.000 0.435 171 A N 4.296 127.315 122.820 0.330 0.000 2.301 171 A HA 0.791 5.111 4.320 0.000 0.000 0.312 171 A C -0.240 177.473 177.584 0.215 0.000 1.182 171 A CA -0.421 51.771 52.037 0.259 0.000 0.826 171 A CB 0.899 20.073 19.000 0.291 0.000 1.134 171 A HN 1.101 nan 8.150 nan 0.000 0.501 172 V N -0.136 119.890 119.914 0.187 0.000 3.049 172 V HA 0.671 4.791 4.120 0.000 0.000 0.309 172 V C 0.340 176.514 176.094 0.133 0.000 1.148 172 V CA -0.989 61.417 62.300 0.176 0.000 0.990 172 V CB 0.420 32.368 31.823 0.209 0.000 1.039 172 V HN 1.506 nan 8.190 nan 0.000 0.430 173 C N 2.090 121.455 119.300 0.108 0.000 2.639 173 C HA 0.550 5.010 4.460 0.000 0.000 0.360 173 C C 2.019 177.063 174.990 0.089 0.000 1.351 173 C CA 0.173 59.232 59.018 0.068 0.000 2.408 173 C CB 0.338 28.108 27.740 0.050 0.000 2.517 173 C HN 1.211 nan 8.230 nan 0.000 0.696 174 R N 0.474 121.000 120.500 0.043 0.000 2.091 174 R HA -0.124 4.216 4.340 0.000 0.000 0.238 174 R C 1.638 177.997 176.300 0.099 0.000 1.136 174 R CA 2.415 58.538 56.100 0.038 0.000 0.959 174 R CB -0.415 29.877 30.300 -0.014 0.000 0.856 174 R HN 0.859 nan 8.270 nan 0.000 0.437 175 D N -0.141 120.304 120.400 0.075 0.000 2.117 175 D HA -0.143 4.497 4.640 0.000 0.000 0.197 175 D C 1.898 178.255 176.300 0.095 0.000 0.987 175 D CA 1.267 55.312 54.000 0.075 0.000 0.829 175 D CB -0.383 40.448 40.800 0.051 0.000 0.961 175 D HN 0.333 nan 8.370 nan 0.000 0.460 176 C N 0.110 119.474 119.300 0.106 0.000 2.440 176 C HA -0.113 4.347 4.460 0.000 0.000 0.278 176 C C 2.500 177.569 174.990 0.132 0.000 1.295 176 C CA -0.151 58.931 59.018 0.106 0.000 1.738 176 C CB -1.158 26.645 27.740 0.105 0.000 1.987 176 C HN 0.377 nan 8.230 nan 0.000 0.492 177 Y N 2.619 122.943 120.300 0.041 0.000 2.145 177 Y HA -0.181 4.369 4.550 0.000 0.000 0.286 177 Y C 2.351 178.271 175.900 0.033 0.000 1.145 177 Y CA 1.923 60.048 58.100 0.042 0.000 1.148 177 Y CB -0.372 38.111 38.460 0.039 0.000 0.981 177 Y HN 0.303 nan 8.280 nan 0.000 0.507 178 N N -0.636 118.230 118.700 0.276 0.000 2.142 178 N HA -0.143 4.597 4.740 0.000 0.000 0.186 178 N C 1.759 177.306 175.510 0.061 0.000 1.023 178 N CA 1.911 55.063 53.050 0.170 0.000 0.852 178 N CB -0.755 37.822 38.487 0.149 0.000 0.998 178 N HN 0.365 nan 8.380 nan 0.000 0.424 179 T N 1.788 116.375 114.554 0.054 0.000 2.746 179 T HA 0.004 4.354 4.350 0.000 0.000 0.267 179 T C 2.106 176.805 174.700 -0.002 0.000 1.039 179 T CA 0.722 62.838 62.100 0.027 0.000 1.142 179 T CB -0.177 68.711 68.868 0.034 0.000 0.866 179 T HN 0.137 nan 8.240 nan 0.000 0.444 180 L N -0.176 121.032 121.223 -0.024 0.000 2.156 180 L HA 0.033 4.373 4.340 0.000 0.000 0.208 180 L C 1.531 178.343 176.870 -0.096 0.000 1.095 180 L CA 0.638 55.444 54.840 -0.057 0.000 0.770 180 L CB -0.300 41.719 42.059 -0.068 0.000 0.914 180 L HN 0.064 nan 8.230 nan 0.000 0.439 181 K N 0.000 120.316 120.400 -0.140 0.000 2.780 181 K HA 0.000 4.320 4.320 0.000 0.000 0.191 181 K CA 0.000 56.209 56.287 -0.130 0.000 0.838 181 K CB 0.000 32.405 32.500 -0.158 0.000 1.064 181 K HN 0.000 nan 8.250 nan 0.000 0.543