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 2eku_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.051 176.094 -0.072 0.000 1.182 1 V CA 0.000 62.291 62.300 -0.014 0.000 1.235 1 V CB 0.000 31.830 31.823 0.012 0.000 1.184 2 L N 3.480 124.614 121.223 -0.148 0.000 2.371 2 L HA 0.621 4.948 4.340 -0.021 0.000 0.272 2 L C 1.002 177.773 176.870 -0.165 0.000 1.124 2 L CA 0.722 55.339 54.840 -0.372 0.000 0.816 2 L CB 1.625 42.991 42.059 -1.154 0.000 1.129 2 L HN 0.953 nan 8.230 nan 0.000 0.448 3 S N 0.659 116.274 115.700 -0.141 0.000 2.624 3 S HA 0.171 4.628 4.470 -0.021 0.000 0.263 3 S C 0.952 175.604 174.600 0.088 0.000 1.287 3 S CA -0.458 57.741 58.200 -0.002 0.000 0.990 3 S CB 0.899 64.088 63.200 -0.018 0.000 0.950 3 S HN 0.614 nan 8.310 nan 0.000 0.561 4 E N 1.462 121.757 120.200 0.159 0.000 2.085 4 E HA -0.010 4.327 4.350 -0.021 0.000 0.194 4 E C 2.115 178.809 176.600 0.156 0.000 0.994 4 E CA 1.832 58.362 56.400 0.216 0.000 0.801 4 E CB -1.145 28.639 29.700 0.140 0.000 0.743 4 E HN 0.861 nan 8.360 nan 0.000 0.453 5 G N 0.195 109.039 108.800 0.072 0.000 2.440 5 G HA2 -0.314 3.634 3.960 -0.021 0.000 0.218 5 G HA3 -0.314 3.634 3.960 -0.021 0.000 0.218 5 G C 1.426 176.337 174.900 0.019 0.000 1.154 5 G CA 0.995 46.117 45.100 0.037 0.000 0.767 5 G HN 0.335 nan 8.290 nan 0.000 0.552 6 E N -0.512 119.663 120.200 -0.042 0.000 2.072 6 E HA -0.107 4.230 4.350 -0.021 0.000 0.191 6 E C 2.213 178.758 176.600 -0.091 0.000 0.985 6 E CA 0.699 57.020 56.400 -0.131 0.000 0.801 6 E CB -0.198 29.338 29.700 -0.272 0.000 0.750 6 E HN 0.714 nan 8.360 nan 0.000 0.452 7 W N 1.424 122.741 121.300 0.028 0.000 2.358 7 W HA -0.188 4.458 4.660 -0.023 0.000 0.303 7 W C 2.594 179.146 176.519 0.055 0.000 1.208 7 W CA 0.937 58.304 57.345 0.036 0.000 1.274 7 W CB -0.040 29.437 29.460 0.029 0.000 1.138 7 W HN 0.160 nan 8.180 nan 0.000 0.515 8 Q N 0.589 120.551 119.800 0.271 0.000 2.124 8 Q HA -0.213 4.114 4.340 -0.021 0.000 0.202 8 Q C 2.046 178.158 176.000 0.188 0.000 0.977 8 Q CA 1.704 57.624 55.803 0.196 0.000 0.850 8 Q CB -0.401 28.410 28.738 0.122 0.000 0.901 8 Q HN 0.352 nan 8.270 nan 0.000 0.429 9 L N -0.515 120.790 121.223 0.135 0.000 2.046 9 L HA -0.192 4.135 4.340 -0.021 0.000 0.208 9 L C 2.386 179.391 176.870 0.226 0.000 1.077 9 L CA 0.827 55.751 54.840 0.139 0.000 0.747 9 L CB -0.479 41.613 42.059 0.055 0.000 0.896 9 L HN 0.140 nan 8.230 nan 0.000 0.432 10 V N 0.124 120.166 119.914 0.213 0.000 2.287 10 V HA -0.294 3.813 4.120 -0.021 0.000 0.248 10 V C 2.305 178.587 176.094 0.315 0.000 1.053 10 V CA 1.791 64.251 62.300 0.267 0.000 1.027 10 V CB -0.355 31.617 31.823 0.248 0.000 0.646 10 V HN 0.359 nan 8.190 nan 0.000 0.447 11 L N -1.006 120.399 121.223 0.302 0.000 2.313 11 L HA -0.095 4.233 4.340 -0.021 0.000 0.214 11 L C 2.466 179.480 176.870 0.239 0.000 1.119 11 L CA 1.221 56.223 54.840 0.270 0.000 0.809 11 L CB -0.648 41.538 42.059 0.213 0.000 0.933 11 L HN 0.457 nan 8.230 nan 0.000 0.449 12 H N -0.501 118.658 119.070 0.148 0.000 2.326 12 H HA -0.158 4.386 4.556 -0.021 0.000 0.301 12 H C 2.146 177.509 175.328 0.059 0.000 1.081 12 H CA 1.900 58.003 56.048 0.092 0.000 1.334 12 H CB 0.102 29.913 29.762 0.083 0.000 1.385 12 H HN 0.028 nan 8.280 nan 0.000 0.504 13 V N 0.358 120.358 119.914 0.143 0.000 2.548 13 V HA -0.152 3.955 4.120 -0.021 0.000 0.249 13 V C 2.050 178.062 176.094 -0.136 0.000 1.055 13 V CA 1.538 63.823 62.300 -0.025 0.000 1.065 13 V CB -0.544 31.395 31.823 0.193 0.000 0.681 13 V HN 0.689 nan 8.190 nan 0.000 0.462 14 W N 0.494 121.720 121.300 -0.122 0.000 2.363 14 W HA -0.168 4.479 4.660 -0.022 0.000 0.296 14 W C 2.274 178.665 176.519 -0.214 0.000 1.212 14 W CA 1.602 58.850 57.345 -0.163 0.000 1.260 14 W CB -0.245 29.175 29.460 -0.067 0.000 1.131 14 W HN 0.402 nan 8.180 nan 0.000 0.530 15 A N 0.788 123.556 122.820 -0.086 0.000 2.019 15 A HA -0.210 4.097 4.320 -0.021 0.000 0.219 15 A C 1.965 179.357 177.584 -0.321 0.000 1.164 15 A CA 1.517 53.456 52.037 -0.164 0.000 0.644 15 A CB -0.530 18.406 19.000 -0.108 0.000 0.805 15 A HN 0.107 nan 8.150 nan 0.000 0.449 16 K N -0.294 119.837 120.400 -0.449 0.000 2.062 16 K HA -0.017 4.291 4.320 -0.021 0.000 0.205 16 K C 1.953 178.184 176.600 -0.614 0.000 1.051 16 K CA 1.181 57.155 56.287 -0.522 0.000 0.941 16 K CB -1.068 30.945 32.500 -0.811 0.000 0.719 16 K HN 0.325 nan 8.250 nan 0.000 0.440 17 V N 2.284 121.643 119.914 -0.925 0.000 2.370 17 V HA -0.243 3.864 4.120 -0.021 0.000 0.252 17 V C 1.968 177.516 176.094 -0.910 0.000 1.068 17 V CA 1.820 63.343 62.300 -1.296 0.000 1.061 17 V CB -0.503 30.254 31.823 -1.776 0.000 0.656 17 V HN 0.403 nan 8.190 nan 0.000 0.455 18 E N -0.290 119.493 120.200 -0.695 0.000 2.478 18 E HA -0.038 4.299 4.350 -0.021 0.000 0.198 18 E C 2.100 178.566 176.600 -0.222 0.000 1.046 18 E CA 0.706 56.871 56.400 -0.392 0.000 0.870 18 E CB -0.163 29.380 29.700 -0.261 0.000 0.818 18 E HN 0.644 nan 8.360 nan 0.000 0.527 19 A N 1.235 123.935 122.820 -0.200 0.000 2.119 19 A HA -0.103 4.204 4.320 -0.021 0.000 0.217 19 A C 0.933 178.492 177.584 -0.040 0.000 1.153 19 A CA 0.900 52.883 52.037 -0.090 0.000 0.692 19 A CB 0.340 19.305 19.000 -0.057 0.000 0.799 19 A HN 0.092 nan 8.150 nan 0.000 0.458 20 D N -1.454 118.930 120.400 -0.027 0.000 3.118 20 D HA 0.241 4.868 4.640 -0.021 0.000 0.259 20 D C 0.687 177.044 176.300 0.096 0.000 1.292 20 D CA -0.185 53.850 54.000 0.058 0.000 0.784 20 D CB 0.051 40.916 40.800 0.109 0.000 1.413 20 D HN -0.124 nan 8.370 nan 0.000 0.583 21 V N 1.120 121.009 119.914 -0.043 0.000 2.332 21 V HA -0.203 3.905 4.120 -0.021 0.000 0.248 21 V C 2.583 178.678 176.094 0.001 0.000 1.055 21 V CA 2.338 64.591 62.300 -0.077 0.000 1.038 21 V CB -0.686 31.091 31.823 -0.075 0.000 0.651 21 V HN 0.533 nan 8.190 nan 0.000 0.450 22 A N 0.386 123.210 122.820 0.006 0.000 1.930 22 A HA -0.010 4.298 4.320 -0.021 0.000 0.217 22 A C 2.400 179.979 177.584 -0.008 0.000 1.175 22 A CA 1.742 53.779 52.037 0.000 0.000 0.627 22 A CB -1.088 17.911 19.000 -0.002 0.000 0.815 22 A HN 0.526 nan 8.150 nan 0.000 0.443 23 G N -1.304 107.492 108.800 -0.007 0.000 2.408 23 G HA2 -0.161 3.786 3.960 -0.021 0.000 0.217 23 G HA3 -0.161 3.786 3.960 -0.021 0.000 0.217 23 G C 1.352 176.190 174.900 -0.103 0.000 1.150 23 G CA 1.179 46.239 45.100 -0.067 0.000 0.776 23 G HN 0.665 nan 8.290 nan 0.000 0.542 24 H N 0.222 119.226 119.070 -0.110 0.000 2.353 24 H HA 0.032 4.576 4.556 -0.020 0.000 0.300 24 H C 2.823 178.086 175.328 -0.107 0.000 1.090 24 H CA 1.382 57.357 56.048 -0.121 0.000 1.327 24 H CB -0.360 29.301 29.762 -0.168 0.000 1.383 24 H HN 0.341 nan 8.280 nan 0.000 0.508 25 G N 0.022 108.841 108.800 0.032 0.000 2.422 25 G HA2 -0.262 3.686 3.960 -0.021 0.000 0.218 25 G HA3 -0.262 3.686 3.960 -0.021 0.000 0.218 25 G C 1.483 176.330 174.900 -0.088 0.000 1.146 25 G CA 0.619 45.703 45.100 -0.028 0.000 0.769 25 G HN 0.396 nan 8.290 nan 0.000 0.547 26 Q N 0.084 119.831 119.800 -0.088 0.000 2.050 26 Q HA -0.110 4.217 4.340 -0.021 0.000 0.202 26 Q C 2.277 178.195 176.000 -0.137 0.000 0.980 26 Q CA 1.523 57.254 55.803 -0.121 0.000 0.840 26 Q CB -0.098 28.584 28.738 -0.095 0.000 0.898 26 Q HN 0.319 nan 8.270 nan 0.000 0.424 27 D N 0.394 120.724 120.400 -0.116 0.000 2.117 27 D HA -0.133 4.494 4.640 -0.021 0.000 0.197 27 D C 1.804 178.042 176.300 -0.102 0.000 0.987 27 D CA 0.996 54.931 54.000 -0.108 0.000 0.829 27 D CB -0.138 40.588 40.800 -0.122 0.000 0.961 27 D HN 0.238 nan 8.370 nan 0.000 0.460 28 I N 0.319 120.833 120.570 -0.092 0.000 2.202 28 I HA -0.214 3.944 4.170 -0.021 0.000 0.242 28 I C 2.359 178.358 176.117 -0.198 0.000 1.091 28 I CA 0.696 61.946 61.300 -0.083 0.000 1.368 28 I CB -0.095 37.889 38.000 -0.026 0.000 1.058 28 I HN -0.025 nan 8.210 nan 0.000 0.410 29 L N 0.217 121.251 121.223 -0.315 0.000 2.093 29 L HA -0.190 4.137 4.340 -0.021 0.000 0.208 29 L C 2.495 178.882 176.870 -0.805 0.000 1.085 29 L CA 1.344 55.771 54.840 -0.689 0.000 0.755 29 L CB -0.416 41.198 42.059 -0.742 0.000 0.904 29 L HN 0.228 nan 8.230 nan 0.000 0.435 30 I N -0.334 119.997 120.570 -0.398 0.000 2.226 30 I HA -0.293 3.864 4.170 -0.021 0.000 0.245 30 I C 2.800 178.829 176.117 -0.148 0.000 1.100 30 I CA 1.008 62.188 61.300 -0.200 0.000 1.374 30 I CB -0.264 37.669 38.000 -0.110 0.000 1.057 30 I HN 0.224 nan 8.210 nan 0.000 0.413 31 R N 1.395 121.807 120.500 -0.147 0.000 2.083 31 R HA -0.220 4.108 4.340 -0.021 0.000 0.237 31 R C 2.229 178.471 176.300 -0.097 0.000 1.137 31 R CA 1.670 57.702 56.100 -0.114 0.000 0.951 31 R CB -0.670 29.578 30.300 -0.086 0.000 0.851 31 R HN 0.253 nan 8.270 nan 0.000 0.434 32 L N -0.308 120.841 121.223 -0.123 0.000 2.017 32 L HA -0.083 4.244 4.340 -0.021 0.000 0.208 32 L C 1.807 178.739 176.870 0.103 0.000 1.073 32 L CA 1.787 56.621 54.840 -0.009 0.000 0.745 32 L CB -0.592 41.402 42.059 -0.108 0.000 0.894 32 L HN 0.162 nan 8.230 nan 0.000 0.432 33 F N -0.036 119.911 119.950 -0.004 0.000 2.186 33 F HA -0.095 4.400 4.527 -0.054 0.000 0.299 33 F C 2.345 178.109 175.800 -0.060 0.000 1.090 33 F CA 0.840 58.828 58.000 -0.019 0.000 1.307 33 F CB -1.053 37.912 39.000 -0.058 0.000 1.019 33 F HN 0.085 nan 8.300 nan 0.000 0.489 34 K N -0.081 120.374 120.400 0.091 0.000 2.062 34 K HA 0.020 4.327 4.320 -0.021 0.000 0.205 34 K C 2.165 178.690 176.600 -0.124 0.000 1.051 34 K CA 1.034 57.309 56.287 -0.020 0.000 0.941 34 K CB -0.959 31.512 32.500 -0.047 0.000 0.719 34 K HN 0.112 nan 8.250 nan 0.000 0.440 35 S N 0.221 115.797 115.700 -0.207 0.000 2.461 35 S HA -0.038 4.419 4.470 -0.021 0.000 0.228 35 S C 0.326 174.436 174.600 -0.816 0.000 1.005 35 S CA 0.566 58.472 58.200 -0.489 0.000 0.942 35 S CB -0.047 62.815 63.200 -0.564 0.000 0.776 35 S HN 0.309 nan 8.310 nan 0.000 0.514 36 H N -0.439 118.509 119.070 -0.203 0.000 2.538 36 H HA 0.237 4.779 4.556 -0.023 0.000 0.239 36 H C -2.487 172.781 175.328 -0.100 0.000 1.401 36 H CA -1.546 54.334 56.048 -0.280 0.000 1.499 36 H CB 0.971 30.404 29.762 -0.549 0.000 1.624 36 H HN 0.104 nan 8.280 nan 0.000 0.524 37 P HA -0.187 nan 4.420 nan 0.000 0.221 37 P C 1.771 179.101 177.300 0.049 0.000 1.145 37 P CA 1.048 64.165 63.100 0.028 0.000 0.795 37 P CB 0.407 32.104 31.700 -0.005 0.000 0.775 38 E N -0.105 120.121 120.200 0.043 0.000 2.265 38 E HA -0.176 4.161 4.350 -0.021 0.000 0.196 38 E C 1.390 178.050 176.600 0.101 0.000 0.996 38 E CA 1.992 58.439 56.400 0.078 0.000 0.832 38 E CB -1.499 28.260 29.700 0.099 0.000 0.756 38 E HN 0.323 nan 8.360 nan 0.000 0.491 39 T N -0.362 114.232 114.554 0.065 0.000 2.857 39 T HA -0.094 4.243 4.350 -0.021 0.000 0.266 39 T C 2.017 176.965 174.700 0.412 0.000 1.048 39 T CA 0.895 63.150 62.100 0.258 0.000 1.139 39 T CB -0.413 68.669 68.868 0.357 0.000 0.874 39 T HN 0.134 nan 8.240 nan 0.000 0.455 40 L N 1.853 123.189 121.223 0.188 0.000 2.046 40 L HA 0.068 4.396 4.340 -0.021 0.000 0.208 40 L C 2.484 179.372 176.870 0.030 0.000 1.077 40 L CA 2.017 56.725 54.840 -0.220 0.000 0.747 40 L CB -1.041 40.750 42.059 -0.447 0.000 0.896 40 L HN 0.271 nan 8.230 nan 0.000 0.432 41 E N -0.430 119.817 120.200 0.078 0.000 2.265 41 E HA -0.191 4.146 4.350 -0.021 0.000 0.196 41 E C 1.861 178.530 176.600 0.115 0.000 0.996 41 E CA 0.913 57.364 56.400 0.085 0.000 0.832 41 E CB -0.103 29.649 29.700 0.087 0.000 0.756 41 E HN 0.312 nan 8.360 nan 0.000 0.491 42 K N -0.358 120.141 120.400 0.165 0.000 2.365 42 K HA -0.048 4.259 4.320 -0.021 0.000 0.199 42 K C -0.253 176.275 176.600 -0.121 0.000 1.045 42 K CA 0.367 56.679 56.287 0.042 0.000 0.962 42 K CB -0.074 32.456 32.500 0.049 0.000 0.759 42 K HN 0.155 nan 8.250 nan 0.000 0.469 43 F N 1.596 121.556 119.950 0.017 0.000 2.303 43 F HA 0.130 4.656 4.527 -0.002 0.000 0.368 43 F C 1.056 176.788 175.800 -0.115 0.000 1.105 43 F CA -0.712 57.252 58.000 -0.060 0.000 1.153 43 F CB 0.997 40.028 39.000 0.051 0.000 1.362 43 F HN -0.154 nan 8.300 nan 0.000 0.511 44 D N 1.214 121.618 120.400 0.006 0.000 2.190 44 D HA -0.181 4.446 4.640 -0.021 0.000 0.200 44 D C 2.236 178.496 176.300 -0.066 0.000 0.992 44 D CA 1.267 55.255 54.000 -0.020 0.000 0.854 44 D CB 0.034 40.808 40.800 -0.045 0.000 0.936 44 D HN 0.486 nan 8.370 nan 0.000 0.462 45 R N -1.055 119.313 120.500 -0.220 0.000 2.148 45 R HA -0.067 4.260 4.340 -0.021 0.000 0.227 45 R C 0.968 176.991 176.300 -0.462 0.000 1.103 45 R CA 0.837 56.634 56.100 -0.505 0.000 0.983 45 R CB 0.083 29.774 30.300 -1.016 0.000 0.874 45 R HN 0.175 nan 8.270 nan 0.000 0.451 46 F N -0.475 119.516 119.950 0.069 0.000 2.767 46 F HA 0.160 4.677 4.527 -0.017 0.000 0.323 46 F C 1.357 176.987 175.800 -0.284 0.000 1.091 46 F CA -0.293 57.619 58.000 -0.146 0.000 1.192 46 F CB 0.264 39.067 39.000 -0.329 0.000 1.056 46 F HN -0.110 nan 8.300 nan 0.000 0.571 47 K N 0.904 121.322 120.400 0.031 0.000 2.504 47 K HA -0.118 4.190 4.320 -0.021 0.000 0.195 47 K C 1.487 178.070 176.600 -0.028 0.000 1.036 47 K CA 1.391 57.659 56.287 -0.032 0.000 0.984 47 K CB -0.758 31.756 32.500 0.023 0.000 0.788 47 K HN 0.411 nan 8.250 nan 0.000 0.488 48 H N 0.957 120.032 119.070 0.008 0.000 2.546 48 H HA 0.102 4.662 4.556 0.008 0.000 0.277 48 H C 0.355 175.689 175.328 0.010 0.000 1.004 48 H CA -0.099 55.954 56.048 0.009 0.000 1.231 48 H CB -0.458 29.313 29.762 0.014 0.000 1.382 48 H HN 0.110 nan 8.280 nan 0.000 0.580 49 L N 1.950 122.853 121.223 -0.533 0.000 2.360 49 L HA 0.091 4.418 4.340 -0.021 0.000 0.276 49 L C 0.833 177.614 176.870 -0.148 0.000 1.121 49 L CA -0.147 54.499 54.840 -0.324 0.000 0.845 49 L CB 0.848 42.699 42.059 -0.346 0.000 1.143 49 L HN 0.014 nan 8.230 nan 0.000 0.452 50 K N 0.657 121.012 120.400 -0.074 0.000 2.464 50 K HA 0.177 4.484 4.320 -0.021 0.000 0.206 50 K C 0.497 177.078 176.600 -0.032 0.000 1.186 50 K CA 0.265 56.526 56.287 -0.043 0.000 0.990 50 K CB 0.896 33.386 32.500 -0.017 0.000 1.003 50 K HN 0.746 nan 8.250 nan 0.000 0.562 51 T N -2.632 111.905 114.554 -0.028 0.000 2.916 51 T HA 0.325 4.662 4.350 -0.021 0.000 0.292 51 T C 1.040 175.728 174.700 -0.020 0.000 1.064 51 T CA -0.713 61.375 62.100 -0.020 0.000 1.011 51 T CB 2.680 71.541 68.868 -0.013 0.000 1.152 51 T HN 0.028 nan 8.240 nan 0.000 0.510 52 E N 0.691 120.881 120.200 -0.017 0.000 2.077 52 E HA -0.121 4.216 4.350 -0.021 0.000 0.193 52 E C 2.252 178.840 176.600 -0.019 0.000 0.989 52 E CA 1.385 57.774 56.400 -0.018 0.000 0.800 52 E CB -0.547 29.140 29.700 -0.022 0.000 0.746 52 E HN 0.786 nan 8.360 nan 0.000 0.452 53 A N 0.967 123.777 122.820 -0.016 0.000 1.908 53 A HA -0.249 4.059 4.320 -0.021 0.000 0.218 53 A C 1.933 179.512 177.584 -0.009 0.000 1.181 53 A CA 1.795 53.825 52.037 -0.013 0.000 0.627 53 A CB -0.544 18.451 19.000 -0.009 0.000 0.818 53 A HN 0.360 nan 8.150 nan 0.000 0.445 54 E N -0.690 119.505 120.200 -0.007 0.000 2.077 54 E HA -0.174 4.164 4.350 -0.021 0.000 0.193 54 E C 2.102 178.695 176.600 -0.011 0.000 0.989 54 E CA 1.450 57.850 56.400 0.000 0.000 0.800 54 E CB -0.276 29.422 29.700 -0.002 0.000 0.746 54 E HN 0.678 nan 8.360 nan 0.000 0.452 55 M N 0.567 120.150 119.600 -0.029 0.000 2.108 55 M HA -0.199 4.268 4.480 -0.021 0.000 0.261 55 M C 2.125 178.401 176.300 -0.040 0.000 1.066 55 M CA 1.539 56.815 55.300 -0.039 0.000 1.107 55 M CB -0.199 32.392 32.600 -0.014 0.000 1.356 55 M HN -0.078 nan 8.290 nan 0.000 0.406 56 K N 0.111 120.492 120.400 -0.032 0.000 2.211 56 K HA -0.037 4.271 4.320 -0.021 0.000 0.203 56 K C 1.798 178.387 176.600 -0.020 0.000 1.050 56 K CA 1.172 57.438 56.287 -0.034 0.000 0.945 56 K CB -0.115 32.366 32.500 -0.033 0.000 0.732 56 K HN 0.306 nan 8.250 nan 0.000 0.451 57 A N 0.672 123.489 122.820 -0.005 0.000 2.218 57 A HA 0.020 4.327 4.320 -0.021 0.000 0.209 57 A C 0.938 178.540 177.584 0.029 0.000 1.168 57 A CA 0.061 52.105 52.037 0.011 0.000 0.804 57 A CB 0.179 19.190 19.000 0.018 0.000 0.834 57 A HN 0.115 nan 8.150 nan 0.000 0.482 58 S N 0.102 115.820 115.700 0.029 0.000 2.422 58 S HA 0.223 4.680 4.470 -0.021 0.000 0.283 58 S C 0.933 175.569 174.600 0.060 0.000 1.163 58 S CA -0.194 58.047 58.200 0.069 0.000 1.054 58 S CB 0.755 64.005 63.200 0.083 0.000 0.967 58 S HN 0.444 nan 8.310 nan 0.000 0.499 59 E N 3.888 124.135 120.200 0.078 0.000 2.150 59 E HA -0.114 4.223 4.350 -0.021 0.000 0.193 59 E C 1.275 177.942 176.600 0.112 0.000 0.985 59 E CA 1.563 58.007 56.400 0.073 0.000 0.814 59 E CB -0.120 29.619 29.700 0.066 0.000 0.752 59 E HN 0.808 nan 8.360 nan 0.000 0.466 60 D N -0.945 119.560 120.400 0.175 0.000 2.144 60 D HA -0.134 4.493 4.640 -0.021 0.000 0.200 60 D C 1.739 178.249 176.300 0.349 0.000 0.978 60 D CA 0.607 54.773 54.000 0.277 0.000 0.833 60 D CB -0.090 40.914 40.800 0.340 0.000 0.961 60 D HN 0.233 nan 8.370 nan 0.000 0.470 61 L N 0.941 122.262 121.223 0.163 0.000 2.046 61 L HA -0.071 4.257 4.340 -0.021 0.000 0.208 61 L C 2.118 178.933 176.870 -0.093 0.000 1.077 61 L CA 1.788 56.464 54.840 -0.273 0.000 0.747 61 L CB -0.645 41.155 42.059 -0.432 0.000 0.896 61 L HN -0.083 nan 8.230 nan 0.000 0.432 62 K N -0.442 119.945 120.400 -0.022 0.000 2.063 62 K HA -0.271 4.036 4.320 -0.021 0.000 0.208 62 K C 2.305 178.932 176.600 0.044 0.000 1.048 62 K CA 1.832 58.116 56.287 -0.005 0.000 0.928 62 K CB -0.155 32.346 32.500 0.003 0.000 0.713 62 K HN 0.309 nan 8.250 nan 0.000 0.442 63 K N -0.361 120.101 120.400 0.103 0.000 2.032 63 K HA -0.262 4.045 4.320 -0.021 0.000 0.209 63 K C 2.161 178.866 176.600 0.176 0.000 1.048 63 K CA 2.066 58.433 56.287 0.134 0.000 0.927 63 K CB -0.278 32.321 32.500 0.165 0.000 0.712 63 K HN 0.261 nan 8.250 nan 0.000 0.441 64 H N -0.406 118.760 119.070 0.160 0.000 2.423 64 H HA 0.029 4.570 4.556 -0.025 0.000 0.297 64 H C 1.804 177.198 175.328 0.110 0.000 1.075 64 H CA 1.825 57.992 56.048 0.198 0.000 1.342 64 H CB -0.435 29.557 29.762 0.383 0.000 1.395 64 H HN 0.408 nan 8.280 nan 0.000 0.530 65 G N -0.227 108.564 108.800 -0.014 0.000 2.440 65 G HA2 -0.242 3.706 3.960 -0.021 0.000 0.218 65 G HA3 -0.242 3.706 3.960 -0.021 0.000 0.218 65 G C 1.819 176.685 174.900 -0.057 0.000 1.154 65 G CA 1.199 46.252 45.100 -0.078 0.000 0.767 65 G HN 0.376 nan 8.290 nan 0.000 0.552 66 V N 0.843 120.745 119.914 -0.019 0.000 2.343 66 V HA -0.187 3.920 4.120 -0.021 0.000 0.247 66 V C 3.141 179.233 176.094 -0.004 0.000 1.051 66 V CA 2.334 64.634 62.300 0.000 0.000 1.036 66 V CB -0.978 30.858 31.823 0.021 0.000 0.654 66 V HN 0.385 nan 8.190 nan 0.000 0.451 67 T N 0.146 114.683 114.554 -0.028 0.000 2.665 67 T HA -0.203 4.135 4.350 -0.021 0.000 0.268 67 T C 1.924 176.589 174.700 -0.058 0.000 1.035 67 T CA 1.881 63.963 62.100 -0.030 0.000 1.151 67 T CB -0.280 68.580 68.868 -0.013 0.000 0.862 67 T HN 0.288 nan 8.240 nan 0.000 0.438 68 V N 1.321 121.139 119.914 -0.159 0.000 2.270 68 V HA -0.088 4.019 4.120 -0.021 0.000 0.245 68 V C 2.481 178.584 176.094 0.014 0.000 1.043 68 V CA 1.509 63.765 62.300 -0.074 0.000 1.014 68 V CB -0.612 31.153 31.823 -0.096 0.000 0.645 68 V HN 0.444 nan 8.190 nan 0.000 0.447 69 L N -0.450 120.805 121.223 0.053 0.000 2.217 69 L HA -0.113 4.215 4.340 -0.021 0.000 0.211 69 L C 2.585 179.585 176.870 0.218 0.000 1.107 69 L CA 1.484 56.440 54.840 0.192 0.000 0.783 69 L CB -0.983 41.177 42.059 0.167 0.000 0.919 69 L HN 0.371 nan 8.230 nan 0.000 0.442 70 T N 0.239 114.863 114.554 0.116 0.000 2.746 70 T HA -0.173 4.164 4.350 -0.021 0.000 0.267 70 T C 2.056 176.797 174.700 0.067 0.000 1.039 70 T CA 1.411 63.574 62.100 0.104 0.000 1.142 70 T CB -0.149 68.760 68.868 0.067 0.000 0.866 70 T HN 0.451 nan 8.240 nan 0.000 0.444 71 A N 1.227 124.071 122.820 0.040 0.000 1.873 71 A HA 0.020 4.328 4.320 -0.021 0.000 0.215 71 A C 2.232 179.783 177.584 -0.054 0.000 1.186 71 A CA 1.184 53.230 52.037 0.014 0.000 0.616 71 A CB -0.803 18.219 19.000 0.036 0.000 0.823 71 A HN 0.395 nan 8.150 nan 0.000 0.442 72 L N 0.274 121.435 121.223 -0.103 0.000 2.046 72 L HA -0.020 4.308 4.340 -0.021 0.000 0.208 72 L C 2.380 178.979 176.870 -0.451 0.000 1.077 72 L CA 2.266 56.923 54.840 -0.305 0.000 0.747 72 L CB -1.122 40.728 42.059 -0.348 0.000 0.896 72 L HN 0.308 nan 8.230 nan 0.000 0.432 73 G N -1.057 107.546 108.800 -0.328 0.000 2.440 73 G HA2 -0.274 3.673 3.960 -0.021 0.000 0.218 73 G HA3 -0.274 3.673 3.960 -0.021 0.000 0.218 73 G C 1.592 176.350 174.900 -0.237 0.000 1.154 73 G CA 0.809 45.662 45.100 -0.412 0.000 0.767 73 G HN 0.631 nan 8.290 nan 0.000 0.552 74 A N 0.425 123.184 122.820 -0.102 0.000 1.969 74 A HA 0.118 4.425 4.320 -0.021 0.000 0.218 74 A C 2.377 179.915 177.584 -0.076 0.000 1.169 74 A CA 1.107 53.108 52.037 -0.059 0.000 0.635 74 A CB -0.268 18.725 19.000 -0.012 0.000 0.810 74 A HN 0.391 nan 8.150 nan 0.000 0.445 75 I N -0.404 120.103 120.570 -0.104 0.000 2.202 75 I HA -0.233 3.924 4.170 -0.021 0.000 0.242 75 I C 2.305 178.382 176.117 -0.067 0.000 1.091 75 I CA 1.084 62.354 61.300 -0.050 0.000 1.368 75 I CB -0.290 37.663 38.000 -0.077 0.000 1.058 75 I HN 0.273 nan 8.210 nan 0.000 0.410 76 L N 0.375 121.473 121.223 -0.209 0.000 2.083 76 L HA -0.203 4.124 4.340 -0.021 0.000 0.209 76 L C 2.294 179.034 176.870 -0.217 0.000 1.083 76 L CA 1.416 56.151 54.840 -0.175 0.000 0.752 76 L CB -0.578 41.266 42.059 -0.358 0.000 0.899 76 L HN 0.176 nan 8.230 nan 0.000 0.433 77 K N -0.187 120.092 120.400 -0.201 0.000 2.442 77 K HA -0.080 4.227 4.320 -0.021 0.000 0.198 77 K C 1.700 178.179 176.600 -0.201 0.000 1.042 77 K CA 0.483 56.671 56.287 -0.165 0.000 0.958 77 K CB 0.101 32.546 32.500 -0.092 0.000 0.766 77 K HN 0.127 nan 8.250 nan 0.000 0.474 78 K N 0.904 121.189 120.400 -0.191 0.000 2.432 78 K HA -0.004 4.303 4.320 -0.021 0.000 0.196 78 K C 0.032 176.420 176.600 -0.353 0.000 1.038 78 K CA 0.394 56.577 56.287 -0.173 0.000 0.986 78 K CB 0.068 32.541 32.500 -0.046 0.000 0.782 78 K HN 0.085 nan 8.250 nan 0.000 0.485 79 K N -0.078 119.848 120.400 -0.790 0.000 3.148 79 K HA -0.253 4.054 4.320 -0.021 0.000 0.267 79 K C 0.695 176.682 176.600 -1.022 0.000 0.996 79 K CA 0.255 55.471 56.287 -1.785 0.000 0.737 79 K CB -1.907 29.719 32.500 -1.457 0.000 1.308 79 K HN 0.508 nan 8.250 nan 0.000 0.470 80 G N -0.418 108.026 108.800 -0.594 0.000 2.258 80 G HA2 -0.320 3.627 3.960 -0.021 0.000 0.233 80 G HA3 -0.320 3.627 3.960 -0.021 0.000 0.233 80 G C -0.041 174.338 174.900 -0.868 0.000 1.006 80 G CA 0.338 45.122 45.100 -0.526 0.000 0.620 80 G HN 0.584 nan 8.290 nan 0.000 0.511 81 H N 1.377 120.204 119.070 -0.405 0.000 2.768 81 H HA 0.427 4.970 4.556 -0.021 0.000 0.228 81 H C 1.351 176.584 175.328 -0.158 0.000 1.812 81 H CA 0.530 56.421 56.048 -0.262 0.000 1.273 81 H CB -0.607 29.051 29.762 -0.173 0.000 1.631 81 H HN 0.789 nan 8.280 nan 0.000 0.526 82 H N -0.723 118.359 119.070 0.021 0.000 2.486 82 H HA 0.105 4.649 4.556 -0.020 0.000 0.284 82 H C 1.340 176.684 175.328 0.027 0.000 1.103 82 H CA 0.016 56.076 56.048 0.021 0.000 1.089 82 H CB 0.498 30.273 29.762 0.021 0.000 1.603 82 H HN 0.470 nan 8.280 nan 0.000 0.557 83 E N 2.423 122.752 120.200 0.214 0.000 2.097 83 E HA -0.209 4.128 4.350 -0.021 0.000 0.196 83 E C 2.230 178.894 176.600 0.106 0.000 1.000 83 E CA 1.953 58.449 56.400 0.159 0.000 0.804 83 E CB -0.139 29.615 29.700 0.090 0.000 0.740 83 E HN 0.493 nan 8.360 nan 0.000 0.454 84 A N -0.015 122.857 122.820 0.087 0.000 2.014 84 A HA -0.075 4.232 4.320 -0.021 0.000 0.218 84 A C 1.937 179.558 177.584 0.062 0.000 1.163 84 A CA 1.374 53.448 52.037 0.061 0.000 0.652 84 A CB -0.380 18.648 19.000 0.047 0.000 0.808 84 A HN 0.285 nan 8.150 nan 0.000 0.449 85 E N 0.019 120.266 120.200 0.077 0.000 2.107 85 E HA 0.003 4.340 4.350 -0.021 0.000 0.191 85 E C 1.812 178.440 176.600 0.048 0.000 0.982 85 E CA 0.667 57.104 56.400 0.063 0.000 0.809 85 E CB -0.187 29.554 29.700 0.068 0.000 0.756 85 E HN 0.586 nan 8.360 nan 0.000 0.459 86 L N 0.297 121.541 121.223 0.035 0.000 2.240 86 L HA -0.042 4.285 4.340 -0.021 0.000 0.211 86 L C 2.295 179.171 176.870 0.011 0.000 1.106 86 L CA 0.727 55.559 54.840 -0.014 0.000 0.793 86 L CB -0.263 41.748 42.059 -0.081 0.000 0.927 86 L HN 0.091 nan 8.230 nan 0.000 0.446 87 K N 0.759 121.179 120.400 0.033 0.000 2.001 87 K HA -0.178 4.129 4.320 -0.021 0.000 0.214 87 K C -0.489 176.137 176.600 0.043 0.000 1.050 87 K CA 1.932 58.241 56.287 0.036 0.000 0.934 87 K CB -0.729 31.793 32.500 0.037 0.000 0.718 87 K HN 0.185 nan 8.250 nan 0.000 0.443 88 P HA -0.155 nan 4.420 nan 0.000 0.221 88 P C 1.400 178.759 177.300 0.098 0.000 1.150 88 P CA 0.948 64.086 63.100 0.063 0.000 0.800 88 P CB 0.035 31.775 31.700 0.066 0.000 0.787 89 L N 0.303 121.581 121.223 0.092 0.000 2.027 89 L HA 0.004 4.331 4.340 -0.021 0.000 0.206 89 L C 2.534 179.483 176.870 0.131 0.000 1.074 89 L CA 2.017 56.919 54.840 0.103 0.000 0.745 89 L CB -1.538 40.528 42.059 0.012 0.000 0.898 89 L HN -0.101 nan 8.230 nan 0.000 0.433 90 A N -1.010 121.863 122.820 0.087 0.000 1.883 90 A HA -0.248 4.059 4.320 -0.021 0.000 0.217 90 A C 2.185 179.867 177.584 0.164 0.000 1.186 90 A CA 1.844 53.990 52.037 0.183 0.000 0.624 90 A CB -0.661 18.408 19.000 0.116 0.000 0.822 90 A HN 0.637 nan 8.150 nan 0.000 0.444 91 Q N 0.091 119.937 119.800 0.078 0.000 2.050 91 Q HA -0.171 4.156 4.340 -0.021 0.000 0.202 91 Q C 2.609 178.579 176.000 -0.049 0.000 0.980 91 Q CA 2.146 57.948 55.803 -0.001 0.000 0.840 91 Q CB -0.522 28.212 28.738 -0.005 0.000 0.898 91 Q HN 0.858 nan 8.270 nan 0.000 0.424 92 S N -0.311 115.407 115.700 0.030 0.000 2.387 92 S HA -0.145 4.312 4.470 -0.021 0.000 0.226 92 S C 1.668 176.157 174.600 -0.185 0.000 1.026 92 S CA 1.154 59.288 58.200 -0.109 0.000 0.972 92 S CB -0.439 62.767 63.200 0.010 0.000 0.814 92 S HN 0.383 nan 8.310 nan 0.000 0.477 93 H N 1.795 120.865 119.070 -0.000 0.000 2.428 93 H HA 0.421 4.964 4.556 -0.023 0.000 0.296 93 H C 2.423 177.636 175.328 -0.191 0.000 1.062 93 H CA 1.008 57.112 56.048 0.092 0.000 1.350 93 H CB -0.552 29.378 29.762 0.281 0.000 1.403 93 H HN 0.572 nan 8.280 nan 0.000 0.533 94 A N -0.122 122.488 122.820 -0.349 0.000 1.872 94 A HA -0.134 4.173 4.320 -0.021 0.000 0.214 94 A C 2.411 179.445 177.584 -0.917 0.000 1.187 94 A CA 2.093 53.515 52.037 -1.025 0.000 0.614 94 A CB -0.709 17.714 19.000 -0.961 0.000 0.826 94 A HN 0.549 nan 8.150 nan 0.000 0.442 95 T N -3.527 110.706 114.554 -0.535 0.000 3.023 95 T HA 0.147 4.484 4.350 -0.021 0.000 0.249 95 T C 1.736 176.208 174.700 -0.380 0.000 1.050 95 T CA 1.175 63.019 62.100 -0.426 0.000 1.088 95 T CB 0.081 68.784 68.868 -0.275 0.000 0.946 95 T HN 0.429 nan 8.240 nan 0.000 0.480 96 K N -0.332 119.806 120.400 -0.438 0.000 2.225 96 K HA 0.083 4.391 4.320 -0.021 0.000 0.204 96 K C 2.117 178.461 176.600 -0.427 0.000 1.047 96 K CA 0.219 56.233 56.287 -0.455 0.000 0.970 96 K CB 0.147 32.289 32.500 -0.597 0.000 0.939 96 K HN 0.296 nan 8.250 nan 0.000 0.472 97 H N 1.098 119.997 119.070 -0.284 0.000 2.525 97 H HA 0.179 4.725 4.556 -0.017 0.000 0.275 97 H C -0.104 175.065 175.328 -0.265 0.000 0.984 97 H CA 0.579 56.448 56.048 -0.298 0.000 1.264 97 H CB 0.276 29.782 29.762 -0.426 0.000 1.432 97 H HN 0.147 nan 8.280 nan 0.000 0.549 98 K N 0.703 120.943 120.400 -0.266 0.000 3.372 98 K HA -0.111 4.197 4.320 -0.021 0.000 0.272 98 K C -0.985 175.574 176.600 -0.068 0.000 1.037 98 K CA 0.076 56.168 56.287 -0.325 0.000 0.777 98 K CB -1.179 31.203 32.500 -0.196 0.000 1.347 98 K HN 0.128 nan 8.250 nan 0.000 0.460 99 I N 1.137 121.724 120.570 0.029 0.000 2.330 99 I HA 0.223 4.380 4.170 -0.021 0.000 0.286 99 I C -1.979 174.305 176.117 0.278 0.000 1.025 99 I CA -2.823 58.551 61.300 0.123 0.000 1.197 99 I CB 0.431 38.608 38.000 0.294 0.000 1.358 99 I HN -0.067 nan 8.210 nan 0.000 0.467 100 P HA 0.108 nan 4.420 nan 0.000 0.267 100 P C 1.375 178.672 177.300 -0.005 0.000 1.200 100 P CA -0.212 62.834 63.100 -0.090 0.000 0.772 100 P CB 1.014 32.453 31.700 -0.434 0.000 0.855 101 I N 1.758 122.306 120.570 -0.037 0.000 2.335 101 I HA -0.224 3.934 4.170 -0.021 0.000 0.251 101 I C 1.989 178.016 176.117 -0.151 0.000 1.129 101 I CA 1.766 62.963 61.300 -0.171 0.000 1.402 101 I CB -1.109 36.740 38.000 -0.250 0.000 1.069 101 I HN 0.456 nan 8.210 nan 0.000 0.424 102 K N 0.938 121.236 120.400 -0.171 0.000 2.103 102 K HA -0.206 4.101 4.320 -0.021 0.000 0.207 102 K C 1.998 178.263 176.600 -0.559 0.000 1.048 102 K CA 1.569 57.657 56.287 -0.332 0.000 0.930 102 K CB -0.342 31.998 32.500 -0.267 0.000 0.716 102 K HN 0.178 nan 8.250 nan 0.000 0.444 103 Y N 0.396 120.432 120.300 -0.440 0.000 2.373 103 Y HA 0.013 4.552 4.550 -0.018 0.000 0.293 103 Y C 1.761 177.629 175.900 -0.054 0.000 1.129 103 Y CA 0.476 58.436 58.100 -0.233 0.000 1.226 103 Y CB -0.386 38.138 38.460 0.107 0.000 1.000 103 Y HN -0.010 nan 8.280 nan 0.000 0.549 104 L N -0.426 120.862 121.223 0.108 0.000 2.156 104 L HA -0.153 4.174 4.340 -0.021 0.000 0.208 104 L C 2.394 179.320 176.870 0.092 0.000 1.095 104 L CA 1.338 56.262 54.840 0.140 0.000 0.770 104 L CB -0.417 41.690 42.059 0.081 0.000 0.914 104 L HN 0.188 nan 8.230 nan 0.000 0.439 105 E N 0.430 120.602 120.200 -0.046 0.000 2.077 105 E HA -0.213 4.124 4.350 -0.021 0.000 0.193 105 E C 2.196 178.846 176.600 0.084 0.000 0.989 105 E CA 1.231 57.617 56.400 -0.023 0.000 0.800 105 E CB 0.043 29.669 29.700 -0.123 0.000 0.746 105 E HN 0.305 nan 8.360 nan 0.000 0.452 106 F N 0.914 120.840 119.950 -0.040 0.000 2.134 106 F HA -0.145 4.371 4.527 -0.019 0.000 0.299 106 F C 2.366 178.161 175.800 -0.009 0.000 1.097 106 F CA 0.724 58.621 58.000 -0.172 0.000 1.264 106 F CB -0.782 37.919 39.000 -0.498 0.000 1.001 106 F HN 0.122 nan 8.300 nan 0.000 0.479 107 I N -0.956 119.760 120.570 0.244 0.000 2.439 107 I HA -0.236 3.921 4.170 -0.021 0.000 0.251 107 I C 2.213 178.420 176.117 0.149 0.000 1.139 107 I CA 0.798 62.209 61.300 0.185 0.000 1.438 107 I CB -0.198 37.918 38.000 0.194 0.000 1.085 107 I HN -0.009 nan 8.210 nan 0.000 0.427 108 S N 0.736 116.527 115.700 0.151 0.000 2.368 108 S HA -0.223 4.234 4.470 -0.021 0.000 0.225 108 S C 1.693 176.383 174.600 0.150 0.000 1.030 108 S CA 1.595 59.874 58.200 0.131 0.000 0.999 108 S CB -0.302 62.977 63.200 0.131 0.000 0.844 108 S HN 0.540 nan 8.310 nan 0.000 0.459 109 E N 1.360 121.661 120.200 0.168 0.000 2.110 109 E HA -0.091 4.247 4.350 -0.021 0.000 0.193 109 E C 2.335 179.035 176.600 0.166 0.000 0.988 109 E CA 1.009 57.513 56.400 0.173 0.000 0.804 109 E CB -0.257 29.557 29.700 0.190 0.000 0.745 109 E HN 0.525 nan 8.360 nan 0.000 0.458 110 A N 1.171 124.077 122.820 0.144 0.000 1.930 110 A HA -0.146 4.161 4.320 -0.021 0.000 0.217 110 A C 2.174 179.837 177.584 0.132 0.000 1.175 110 A CA 0.925 53.028 52.037 0.110 0.000 0.627 110 A CB -0.524 18.513 19.000 0.062 0.000 0.815 110 A HN 0.122 nan 8.150 nan 0.000 0.443 111 I N 0.095 120.741 120.570 0.126 0.000 2.163 111 I HA -0.260 3.897 4.170 -0.021 0.000 0.243 111 I C 2.216 178.410 176.117 0.129 0.000 1.085 111 I CA 1.093 62.468 61.300 0.126 0.000 1.347 111 I CB -0.292 37.789 38.000 0.136 0.000 1.044 111 I HN 0.264 nan 8.210 nan 0.000 0.408 112 I N 0.052 120.734 120.570 0.188 0.000 2.226 112 I HA -0.337 3.821 4.170 -0.021 0.000 0.245 112 I C 2.614 178.878 176.117 0.246 0.000 1.100 112 I CA 1.750 63.209 61.300 0.267 0.000 1.374 112 I CB -1.461 36.728 38.000 0.316 0.000 1.057 112 I HN 0.444 nan 8.210 nan 0.000 0.413 113 H N 1.071 120.206 119.070 0.107 0.000 2.321 113 H HA -0.116 4.427 4.556 -0.022 0.000 0.300 113 H C 2.273 177.631 175.328 0.049 0.000 1.087 113 H CA 1.960 58.046 56.048 0.063 0.000 1.319 113 H CB 0.288 30.066 29.762 0.026 0.000 1.379 113 H HN 0.091 nan 8.280 nan 0.000 0.501 114 V N 0.930 120.899 119.914 0.091 0.000 2.453 114 V HA -0.210 3.897 4.120 -0.021 0.000 0.247 114 V C 2.743 178.777 176.094 -0.100 0.000 1.048 114 V CA 0.970 63.255 62.300 -0.026 0.000 1.049 114 V CB -0.477 31.352 31.823 0.010 0.000 0.672 114 V HN 0.209 nan 8.190 nan 0.000 0.457 115 L N -0.344 120.801 121.223 -0.131 0.000 2.093 115 L HA -0.147 4.181 4.340 -0.021 0.000 0.208 115 L C 2.411 179.087 176.870 -0.323 0.000 1.085 115 L CA 2.155 56.806 54.840 -0.315 0.000 0.755 115 L CB -1.077 40.507 42.059 -0.791 0.000 0.904 115 L HN 0.504 nan 8.230 nan 0.000 0.435 116 H N -1.537 117.405 119.070 -0.213 0.000 2.353 116 H HA -0.121 4.422 4.556 -0.022 0.000 0.300 116 H C 2.327 177.613 175.328 -0.069 0.000 1.090 116 H CA 1.744 57.851 56.048 0.098 0.000 1.327 116 H CB 0.280 30.153 29.762 0.185 0.000 1.383 116 H HN 0.225 nan 8.280 nan 0.000 0.508 117 S N -0.083 115.598 115.700 -0.033 0.000 2.368 117 S HA -0.087 4.370 4.470 -0.021 0.000 0.225 117 S C 1.965 176.426 174.600 -0.231 0.000 1.030 117 S CA 1.416 59.540 58.200 -0.127 0.000 0.999 117 S CB -0.049 63.040 63.200 -0.186 0.000 0.844 117 S HN 0.483 nan 8.310 nan 0.000 0.459 118 R N -0.201 120.075 120.500 -0.372 0.000 2.254 118 R HA 0.142 4.469 4.340 -0.021 0.000 0.195 118 R C 0.068 175.887 176.300 -0.801 0.000 0.957 118 R CA 0.601 56.320 56.100 -0.636 0.000 1.024 118 R CB 0.180 29.965 30.300 -0.857 0.000 0.952 118 R HN 0.404 nan 8.270 nan 0.000 0.484 119 H N -0.303 118.719 119.070 -0.079 0.000 2.716 119 H HA 0.168 4.712 4.556 -0.021 0.000 0.230 119 H C -1.988 173.343 175.328 0.005 0.000 1.401 119 H CA -1.682 54.346 56.048 -0.034 0.000 1.168 119 H CB 0.911 30.653 29.762 -0.034 0.000 1.935 119 H HN 0.054 nan 8.280 nan 0.000 0.538 120 P HA -0.116 nan 4.420 nan 0.000 0.216 120 P C 1.762 179.082 177.300 0.033 0.000 1.150 120 P CA 1.297 64.359 63.100 -0.063 0.000 0.837 120 P CB -0.016 31.583 31.700 -0.170 0.000 0.786 121 G N -0.183 108.650 108.800 0.055 0.000 2.509 121 G HA2 -0.145 3.802 3.960 -0.021 0.000 0.218 121 G HA3 -0.145 3.802 3.960 -0.021 0.000 0.218 121 G C 0.963 175.933 174.900 0.118 0.000 1.124 121 G CA 0.535 45.675 45.100 0.067 0.000 0.776 121 G HN 0.255 nan 8.290 nan 0.000 0.547 122 D N -1.108 119.405 120.400 0.189 0.000 2.501 122 D HA 0.157 4.784 4.640 -0.021 0.000 0.224 122 D C -0.588 175.921 176.300 0.348 0.000 1.202 122 D CA -0.339 53.817 54.000 0.261 0.000 0.829 122 D CB 0.592 41.569 40.800 0.295 0.000 1.023 122 D HN 0.237 nan 8.370 nan 0.000 0.499 123 F N 1.280 121.274 119.950 0.073 0.000 2.556 123 F HA 0.318 4.834 4.527 -0.019 0.000 0.384 123 F C 0.832 176.650 175.800 0.030 0.000 1.493 123 F CA -0.704 57.338 58.000 0.069 0.000 1.119 123 F CB 0.556 39.612 39.000 0.094 0.000 1.280 123 F HN -0.199 nan 8.300 nan 0.000 0.525 124 G N 0.426 109.215 108.800 -0.018 0.000 2.712 124 G HA2 0.302 4.249 3.960 -0.021 0.000 0.258 124 G HA3 0.302 4.249 3.960 -0.021 0.000 0.258 124 G C 1.121 175.929 174.900 -0.154 0.000 1.241 124 G CA 0.067 45.129 45.100 -0.063 0.000 0.923 124 G HN 0.492 nan 8.290 nan 0.000 0.548 125 A N -0.133 122.630 122.820 -0.094 0.000 1.972 125 A HA -0.098 4.209 4.320 -0.021 0.000 0.219 125 A C 2.086 179.582 177.584 -0.146 0.000 1.169 125 A CA 2.259 54.229 52.037 -0.112 0.000 0.635 125 A CB -0.523 18.445 19.000 -0.052 0.000 0.810 125 A HN 0.732 nan 8.150 nan 0.000 0.446 126 D N 0.747 121.077 120.400 -0.116 0.000 2.104 126 D HA -0.105 4.522 4.640 -0.021 0.000 0.194 126 D C 1.835 178.043 176.300 -0.153 0.000 0.994 126 D CA 1.697 55.632 54.000 -0.109 0.000 0.830 126 D CB -0.897 39.859 40.800 -0.073 0.000 0.959 126 D HN 0.393 nan 8.370 nan 0.000 0.452 127 A N 0.312 123.012 122.820 -0.200 0.000 1.930 127 A HA -0.193 4.114 4.320 -0.021 0.000 0.217 127 A C 2.306 179.563 177.584 -0.545 0.000 1.175 127 A CA 1.665 53.557 52.037 -0.241 0.000 0.627 127 A CB -0.853 18.070 19.000 -0.128 0.000 0.815 127 A HN 0.348 nan 8.150 nan 0.000 0.443 128 Q N -0.480 118.820 119.800 -0.834 0.000 2.096 128 Q HA -0.144 4.184 4.340 -0.021 0.000 0.204 128 Q C 2.043 177.883 176.000 -0.266 0.000 0.982 128 Q CA 1.755 57.093 55.803 -0.776 0.000 0.850 128 Q CB -0.517 27.935 28.738 -0.476 0.000 0.901 128 Q HN 0.583 nan 8.270 nan 0.000 0.422 129 G N 0.086 108.769 108.800 -0.194 0.000 2.418 129 G HA2 -0.238 3.709 3.960 -0.021 0.000 0.217 129 G HA3 -0.238 3.709 3.960 -0.021 0.000 0.217 129 G C 1.427 176.264 174.900 -0.105 0.000 1.158 129 G CA 0.863 45.896 45.100 -0.111 0.000 0.771 129 G HN 0.498 nan 8.290 nan 0.000 0.545 130 A N 0.269 123.015 122.820 -0.123 0.000 1.873 130 A HA 0.046 4.354 4.320 -0.021 0.000 0.215 130 A C 2.319 179.848 177.584 -0.091 0.000 1.186 130 A CA 2.190 54.150 52.037 -0.129 0.000 0.616 130 A CB -0.378 18.555 19.000 -0.111 0.000 0.823 130 A HN 0.376 nan 8.150 nan 0.000 0.442 131 M N 0.777 120.384 119.600 0.012 0.000 2.159 131 M HA -0.147 4.320 4.480 -0.021 0.000 0.263 131 M C 1.523 177.872 176.300 0.082 0.000 1.063 131 M CA 1.952 57.331 55.300 0.131 0.000 1.110 131 M CB -1.038 31.812 32.600 0.417 0.000 1.374 131 M HN 0.559 nan 8.290 nan 0.000 0.411 132 N N -0.533 118.200 118.700 0.055 0.000 2.069 132 N HA -0.186 4.541 4.740 -0.021 0.000 0.191 132 N C 1.565 177.076 175.510 0.002 0.000 1.031 132 N CA 1.469 54.545 53.050 0.044 0.000 0.852 132 N CB -0.113 38.389 38.487 0.026 0.000 1.018 132 N HN 0.406 nan 8.380 nan 0.000 0.423 133 K N 0.583 120.951 120.400 -0.054 0.000 2.057 133 K HA -0.075 4.232 4.320 -0.021 0.000 0.207 133 K C 2.123 178.662 176.600 -0.103 0.000 1.049 133 K CA 1.124 57.355 56.287 -0.094 0.000 0.931 133 K CB -0.101 32.300 32.500 -0.164 0.000 0.714 133 K HN 0.175 nan 8.250 nan 0.000 0.440 134 A N 1.301 124.039 122.820 -0.138 0.000 1.898 134 A HA -0.100 4.208 4.320 -0.021 0.000 0.216 134 A C 2.078 179.703 177.584 0.069 0.000 1.181 134 A CA 1.152 53.137 52.037 -0.086 0.000 0.620 134 A CB -0.490 18.473 19.000 -0.062 0.000 0.819 134 A HN 0.150 nan 8.150 nan 0.000 0.442 135 L N -0.963 120.295 121.223 0.059 0.000 2.156 135 L HA -0.122 4.205 4.340 -0.021 0.000 0.208 135 L C 2.483 179.455 176.870 0.168 0.000 1.095 135 L CA 1.083 55.987 54.840 0.107 0.000 0.770 135 L CB -0.496 41.608 42.059 0.076 0.000 0.914 135 L HN 0.458 nan 8.230 nan 0.000 0.439 136 E N 0.166 120.421 120.200 0.092 0.000 2.077 136 E HA -0.264 4.073 4.350 -0.021 0.000 0.193 136 E C 2.087 178.730 176.600 0.072 0.000 0.989 136 E CA 1.131 57.569 56.400 0.064 0.000 0.800 136 E CB -0.096 29.617 29.700 0.023 0.000 0.746 136 E HN 0.233 nan 8.360 nan 0.000 0.452 137 L N 0.611 121.893 121.223 0.099 0.000 2.017 137 L HA -0.167 4.161 4.340 -0.021 0.000 0.208 137 L C 2.092 179.072 176.870 0.183 0.000 1.073 137 L CA 1.582 56.507 54.840 0.142 0.000 0.745 137 L CB -0.675 41.501 42.059 0.195 0.000 0.894 137 L HN 0.105 nan 8.230 nan 0.000 0.432 138 F N 0.603 120.572 119.950 0.032 0.000 2.065 138 F HA -0.282 4.232 4.527 -0.022 0.000 0.298 138 F C 2.578 178.315 175.800 -0.104 0.000 1.112 138 F CA 2.070 60.013 58.000 -0.095 0.000 1.212 138 F CB -0.386 38.553 39.000 -0.102 0.000 0.975 138 F HN 0.033 nan 8.300 nan 0.000 0.476 139 R N 0.373 120.819 120.500 -0.090 0.000 2.081 139 R HA -0.184 4.143 4.340 -0.021 0.000 0.235 139 R C 2.420 178.578 176.300 -0.236 0.000 1.131 139 R CA 1.640 57.593 56.100 -0.245 0.000 0.960 139 R CB -0.602 29.657 30.300 -0.068 0.000 0.856 139 R HN 0.362 nan 8.270 nan 0.000 0.436 140 K N 0.967 121.297 120.400 -0.117 0.000 2.032 140 K HA -0.199 4.109 4.320 -0.021 0.000 0.209 140 K C 1.200 177.738 176.600 -0.104 0.000 1.048 140 K CA 2.126 58.362 56.287 -0.085 0.000 0.927 140 K CB -0.008 32.477 32.500 -0.025 0.000 0.712 140 K HN 0.020 nan 8.250 nan 0.000 0.441 141 D N 0.545 120.887 120.400 -0.097 0.000 2.149 141 D HA -0.057 4.570 4.640 -0.021 0.000 0.201 141 D C 1.972 178.172 176.300 -0.166 0.000 0.972 141 D CA 0.861 54.820 54.000 -0.069 0.000 0.835 141 D CB -0.032 40.801 40.800 0.055 0.000 0.966 141 D HN 0.301 nan 8.370 nan 0.000 0.476 142 I N 1.070 121.433 120.570 -0.344 0.000 2.252 142 I HA -0.223 3.934 4.170 -0.021 0.000 0.245 142 I C 2.390 178.300 176.117 -0.345 0.000 1.102 142 I CA 0.826 61.888 61.300 -0.397 0.000 1.385 142 I CB -0.202 37.387 38.000 -0.686 0.000 1.064 142 I HN -0.076 nan 8.210 nan 0.000 0.414 143 A N 0.867 123.473 122.820 -0.357 0.000 1.940 143 A HA -0.187 4.120 4.320 -0.021 0.000 0.219 143 A C 2.534 180.075 177.584 -0.073 0.000 1.176 143 A CA 1.889 53.771 52.037 -0.259 0.000 0.631 143 A CB -0.705 18.171 19.000 -0.205 0.000 0.814 143 A HN 0.447 nan 8.150 nan 0.000 0.446 144 A N -0.296 122.489 122.820 -0.058 0.000 1.930 144 A HA -0.131 4.176 4.320 -0.021 0.000 0.217 144 A C 2.115 179.720 177.584 0.036 0.000 1.175 144 A CA 1.676 53.709 52.037 -0.006 0.000 0.627 144 A CB -0.354 18.641 19.000 -0.009 0.000 0.815 144 A HN 0.538 nan 8.150 nan 0.000 0.443 145 K N -1.570 118.858 120.400 0.046 0.000 2.103 145 K HA -0.101 4.207 4.320 -0.021 0.000 0.204 145 K C 1.840 178.557 176.600 0.196 0.000 1.052 145 K CA 1.312 57.658 56.287 0.098 0.000 0.945 145 K CB -0.336 32.217 32.500 0.087 0.000 0.722 145 K HN 0.516 nan 8.250 nan 0.000 0.443 146 Y N 1.884 122.188 120.300 0.007 0.000 2.165 146 Y HA -0.224 4.313 4.550 -0.023 0.000 0.286 146 Y C 2.416 178.341 175.900 0.042 0.000 1.155 146 Y CA 1.111 59.247 58.100 0.061 0.000 1.164 146 Y CB -0.433 38.068 38.460 0.067 0.000 0.978 146 Y HN 0.026 nan 8.280 nan 0.000 0.513 147 K N 0.540 121.044 120.400 0.173 0.000 2.057 147 K HA -0.239 4.068 4.320 -0.021 0.000 0.206 147 K C 2.171 178.806 176.600 0.058 0.000 1.050 147 K CA 1.662 57.999 56.287 0.083 0.000 0.935 147 K CB -0.231 32.295 32.500 0.043 0.000 0.715 147 K HN 0.391 nan 8.250 nan 0.000 0.439 148 E N 0.694 120.928 120.200 0.057 0.000 2.070 148 E HA -0.217 4.121 4.350 -0.021 0.000 0.197 148 E C 1.701 178.319 176.600 0.030 0.000 1.004 148 E CA 1.437 57.858 56.400 0.036 0.000 0.805 148 E CB -0.096 29.624 29.700 0.035 0.000 0.744 148 E HN 0.394 nan 8.360 nan 0.000 0.451 149 L N -0.353 120.892 121.223 0.037 0.000 2.599 149 L HA 0.155 4.482 4.340 -0.021 0.000 0.230 149 L C 1.332 178.213 176.870 0.017 0.000 1.141 149 L CA 0.376 55.222 54.840 0.010 0.000 0.877 149 L CB 0.045 42.090 42.059 -0.023 0.000 1.009 149 L HN 0.450 nan 8.230 nan 0.000 0.447 150 G N -0.451 108.373 108.800 0.040 0.000 2.160 150 G HA2 -0.348 3.599 3.960 -0.021 0.000 0.244 150 G HA3 -0.348 3.599 3.960 -0.021 0.000 0.244 150 G C -0.198 174.749 174.900 0.077 0.000 1.022 150 G CA -0.115 45.009 45.100 0.039 0.000 0.741 150 G HN 0.303 nan 8.290 nan 0.000 0.508 151 Y N 0.738 120.990 120.300 -0.081 0.000 2.387 151 Y HA 0.733 5.270 4.550 -0.022 0.000 0.336 151 Y C -0.053 175.828 175.900 -0.032 0.000 1.067 151 Y CA -1.243 56.782 58.100 -0.125 0.000 1.114 151 Y CB 1.556 39.818 38.460 -0.331 0.000 1.208 151 Y HN 0.211 nan 8.280 nan 0.000 0.458 152 Q N 2.839 122.166 119.800 -0.789 0.000 2.421 152 Q HA 0.469 4.796 4.340 -0.021 0.000 0.280 152 Q C -0.438 175.033 176.000 -0.883 0.000 1.085 152 Q CA -0.694 54.734 55.803 -0.624 0.000 0.807 152 Q CB 2.259 30.837 28.738 -0.268 0.000 1.405 152 Q HN 1.030 nan 8.270 nan 0.000 0.419 153 G N 0.000 108.484 108.800 -0.527 0.000 5.446 153 G HA2 0.000 3.947 3.960 -0.021 0.000 0.244 153 G HA3 0.000 3.947 3.960 -0.021 0.000 0.244 153 G CA 0.000 44.952 45.100 -0.246 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925