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 2zt0_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 0.000 176.056 176.094 -0.063 0.000 1.182 1 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 1 V CB 0.000 31.829 31.823 0.010 0.000 1.184 2 L N 3.763 124.903 121.223 -0.138 0.000 2.439 2 L HA 0.554 4.841 4.340 -0.089 0.000 0.269 2 L C 1.077 177.845 176.870 -0.170 0.000 1.179 2 L CA 0.848 55.460 54.840 -0.380 0.000 0.828 2 L CB 1.428 42.769 42.059 -1.195 0.000 1.106 2 L HN 0.930 nan 8.230 nan 0.000 0.467 3 S N 0.931 116.540 115.700 -0.150 0.000 2.614 3 S HA 0.199 4.615 4.470 -0.089 0.000 0.265 3 S C 0.915 175.563 174.600 0.080 0.000 1.303 3 S CA -0.651 57.543 58.200 -0.011 0.000 1.000 3 S CB 0.888 64.073 63.200 -0.025 0.000 0.935 3 S HN 0.586 nan 8.310 nan 0.000 0.551 4 E N 1.836 122.134 120.200 0.163 0.000 2.097 4 E HA -0.115 4.182 4.350 -0.089 0.000 0.196 4 E C 2.154 178.848 176.600 0.156 0.000 1.000 4 E CA 1.674 58.205 56.400 0.217 0.000 0.804 4 E CB -1.152 28.629 29.700 0.136 0.000 0.740 4 E HN 0.910 nan 8.360 nan 0.000 0.454 5 G N 1.159 110.003 108.800 0.074 0.000 2.440 5 G HA2 -0.290 3.616 3.960 -0.089 0.000 0.218 5 G HA3 -0.290 3.616 3.960 -0.089 0.000 0.218 5 G C 1.481 176.395 174.900 0.025 0.000 1.154 5 G CA 0.869 45.995 45.100 0.043 0.000 0.767 5 G HN 0.303 nan 8.290 nan 0.000 0.552 6 E N -0.370 119.805 120.200 -0.041 0.000 2.077 6 E HA -0.152 4.145 4.350 -0.089 0.000 0.193 6 E C 2.210 178.759 176.600 -0.086 0.000 0.989 6 E CA 0.916 57.238 56.400 -0.131 0.000 0.800 6 E CB -0.222 29.313 29.700 -0.274 0.000 0.746 6 E HN 0.739 nan 8.360 nan 0.000 0.452 7 W N 1.283 122.597 121.300 0.024 0.000 2.363 7 W HA -0.175 4.428 4.660 -0.095 0.000 0.296 7 W C 2.589 179.139 176.519 0.052 0.000 1.212 7 W CA 0.708 58.072 57.345 0.031 0.000 1.260 7 W CB -0.045 29.427 29.460 0.020 0.000 1.131 7 W HN 0.159 nan 8.180 nan 0.000 0.530 8 Q N 0.623 120.589 119.800 0.276 0.000 2.124 8 Q HA -0.212 4.074 4.340 -0.089 0.000 0.202 8 Q C 2.063 178.177 176.000 0.190 0.000 0.977 8 Q CA 1.552 57.473 55.803 0.197 0.000 0.850 8 Q CB -0.368 28.443 28.738 0.121 0.000 0.901 8 Q HN 0.371 nan 8.270 nan 0.000 0.429 9 L N -0.589 120.721 121.223 0.145 0.000 2.056 9 L HA -0.182 4.105 4.340 -0.089 0.000 0.207 9 L C 2.367 179.380 176.870 0.238 0.000 1.078 9 L CA 0.748 55.678 54.840 0.150 0.000 0.749 9 L CB -0.392 41.709 42.059 0.070 0.000 0.901 9 L HN 0.134 nan 8.230 nan 0.000 0.433 10 V N 0.175 120.225 119.914 0.226 0.000 2.295 10 V HA -0.288 3.778 4.120 -0.089 0.000 0.246 10 V C 2.283 178.574 176.094 0.329 0.000 1.049 10 V CA 1.739 64.207 62.300 0.279 0.000 1.024 10 V CB -0.341 31.636 31.823 0.257 0.000 0.648 10 V HN 0.359 nan 8.190 nan 0.000 0.447 11 L N -0.871 120.540 121.223 0.315 0.000 2.313 11 L HA -0.101 4.185 4.340 -0.089 0.000 0.214 11 L C 2.441 179.464 176.870 0.255 0.000 1.119 11 L CA 1.188 56.199 54.840 0.286 0.000 0.809 11 L CB -0.680 41.511 42.059 0.219 0.000 0.933 11 L HN 0.452 nan 8.230 nan 0.000 0.449 12 H N -0.520 118.642 119.070 0.153 0.000 2.395 12 H HA -0.128 4.373 4.556 -0.090 0.000 0.299 12 H C 2.136 177.500 175.328 0.059 0.000 1.070 12 H CA 1.621 57.727 56.048 0.096 0.000 1.356 12 H CB 0.161 29.976 29.762 0.088 0.000 1.401 12 H HN 0.028 nan 8.280 nan 0.000 0.524 13 V N 0.220 120.211 119.914 0.127 0.000 2.453 13 V HA -0.173 3.893 4.120 -0.089 0.000 0.247 13 V C 2.097 178.096 176.094 -0.157 0.000 1.048 13 V CA 1.691 63.969 62.300 -0.036 0.000 1.049 13 V CB -0.534 31.393 31.823 0.173 0.000 0.672 13 V HN 0.698 nan 8.190 nan 0.000 0.457 14 W N 0.483 121.709 121.300 -0.124 0.000 2.374 14 W HA -0.191 4.419 4.660 -0.085 0.000 0.288 14 W C 2.301 178.695 176.519 -0.208 0.000 1.218 14 W CA 1.726 58.976 57.345 -0.158 0.000 1.245 14 W CB -0.284 29.138 29.460 -0.063 0.000 1.126 14 W HN 0.418 nan 8.180 nan 0.000 0.545 15 A N 0.763 123.515 122.820 -0.114 0.000 1.972 15 A HA -0.221 4.045 4.320 -0.089 0.000 0.219 15 A C 1.953 179.335 177.584 -0.338 0.000 1.169 15 A CA 1.598 53.521 52.037 -0.190 0.000 0.635 15 A CB -0.564 18.354 19.000 -0.137 0.000 0.810 15 A HN 0.092 nan 8.150 nan 0.000 0.446 16 K N -0.237 119.877 120.400 -0.477 0.000 2.097 16 K HA -0.022 4.244 4.320 -0.089 0.000 0.205 16 K C 1.931 178.173 176.600 -0.597 0.000 1.050 16 K CA 1.208 57.161 56.287 -0.557 0.000 0.938 16 K CB -0.979 30.976 32.500 -0.908 0.000 0.718 16 K HN 0.364 nan 8.250 nan 0.000 0.442 17 V N 1.986 121.377 119.914 -0.871 0.000 2.343 17 V HA -0.189 3.877 4.120 -0.089 0.000 0.247 17 V C 1.924 177.522 176.094 -0.827 0.000 1.051 17 V CA 1.609 63.184 62.300 -1.207 0.000 1.036 17 V CB -0.461 30.290 31.823 -1.787 0.000 0.654 17 V HN 0.371 nan 8.190 nan 0.000 0.451 18 E N 0.075 119.893 120.200 -0.637 0.000 2.472 18 E HA -0.083 4.214 4.350 -0.089 0.000 0.200 18 E C 2.064 178.538 176.600 -0.209 0.000 1.046 18 E CA 0.774 56.964 56.400 -0.351 0.000 0.871 18 E CB -0.149 29.419 29.700 -0.221 0.000 0.806 18 E HN 0.627 nan 8.360 nan 0.000 0.533 19 A N 1.166 123.866 122.820 -0.200 0.000 2.119 19 A HA -0.082 4.184 4.320 -0.089 0.000 0.216 19 A C 0.947 178.504 177.584 -0.045 0.000 1.152 19 A CA 0.733 52.713 52.037 -0.095 0.000 0.708 19 A CB 0.418 19.379 19.000 -0.066 0.000 0.805 19 A HN 0.076 nan 8.150 nan 0.000 0.460 20 D N -1.208 119.172 120.400 -0.033 0.000 2.978 20 D HA 0.260 4.847 4.640 -0.089 0.000 0.268 20 D C 0.700 177.048 176.300 0.081 0.000 1.252 20 D CA -0.195 53.835 54.000 0.050 0.000 0.771 20 D CB 0.161 41.028 40.800 0.113 0.000 1.361 20 D HN -0.121 nan 8.370 nan 0.000 0.558 21 V N 1.273 121.160 119.914 -0.044 0.000 2.287 21 V HA -0.203 3.864 4.120 -0.089 0.000 0.248 21 V C 2.614 178.711 176.094 0.006 0.000 1.053 21 V CA 2.325 64.578 62.300 -0.078 0.000 1.027 21 V CB -0.703 31.076 31.823 -0.073 0.000 0.646 21 V HN 0.540 nan 8.190 nan 0.000 0.447 22 A N 0.409 123.235 122.820 0.010 0.000 1.933 22 A HA -0.063 4.204 4.320 -0.089 0.000 0.218 22 A C 2.407 179.991 177.584 0.001 0.000 1.175 22 A CA 1.890 53.931 52.037 0.006 0.000 0.628 22 A CB -1.170 17.832 19.000 0.003 0.000 0.814 22 A HN 0.536 nan 8.150 nan 0.000 0.444 23 G N -1.215 107.587 108.800 0.004 0.000 2.402 23 G HA2 -0.209 3.697 3.960 -0.089 0.000 0.216 23 G HA3 -0.209 3.697 3.960 -0.089 0.000 0.216 23 G C 1.383 176.230 174.900 -0.087 0.000 1.162 23 G CA 1.268 46.334 45.100 -0.057 0.000 0.777 23 G HN 0.674 nan 8.290 nan 0.000 0.539 24 H N 0.132 119.136 119.070 -0.110 0.000 2.353 24 H HA 0.035 4.537 4.556 -0.090 0.000 0.300 24 H C 2.829 178.095 175.328 -0.105 0.000 1.090 24 H CA 1.412 57.387 56.048 -0.122 0.000 1.327 24 H CB -0.324 29.335 29.762 -0.171 0.000 1.383 24 H HN 0.354 nan 8.280 nan 0.000 0.508 25 G N -0.042 108.784 108.800 0.044 0.000 2.408 25 G HA2 -0.252 3.654 3.960 -0.089 0.000 0.217 25 G HA3 -0.252 3.654 3.960 -0.089 0.000 0.217 25 G C 1.472 176.330 174.900 -0.071 0.000 1.150 25 G CA 0.556 45.649 45.100 -0.012 0.000 0.776 25 G HN 0.395 nan 8.290 nan 0.000 0.542 26 Q N 0.108 119.862 119.800 -0.077 0.000 2.050 26 Q HA -0.118 4.169 4.340 -0.089 0.000 0.202 26 Q C 2.246 178.166 176.000 -0.134 0.000 0.980 26 Q CA 1.525 57.259 55.803 -0.116 0.000 0.840 26 Q CB -0.092 28.590 28.738 -0.092 0.000 0.898 26 Q HN 0.331 nan 8.270 nan 0.000 0.424 27 D N 0.376 120.708 120.400 -0.114 0.000 2.117 27 D HA -0.123 4.463 4.640 -0.089 0.000 0.197 27 D C 1.810 178.046 176.300 -0.107 0.000 0.987 27 D CA 0.976 54.910 54.000 -0.110 0.000 0.829 27 D CB -0.127 40.603 40.800 -0.117 0.000 0.961 27 D HN 0.248 nan 8.370 nan 0.000 0.460 28 I N 0.359 120.875 120.570 -0.090 0.000 2.252 28 I HA -0.197 3.919 4.170 -0.089 0.000 0.245 28 I C 2.319 178.318 176.117 -0.196 0.000 1.102 28 I CA 0.614 61.865 61.300 -0.081 0.000 1.385 28 I CB -0.055 37.930 38.000 -0.025 0.000 1.064 28 I HN -0.031 nan 8.210 nan 0.000 0.414 29 L N 0.225 121.266 121.223 -0.304 0.000 2.093 29 L HA -0.184 4.102 4.340 -0.089 0.000 0.208 29 L C 2.495 178.879 176.870 -0.809 0.000 1.085 29 L CA 1.323 55.765 54.840 -0.663 0.000 0.755 29 L CB -0.422 41.221 42.059 -0.694 0.000 0.904 29 L HN 0.212 nan 8.230 nan 0.000 0.435 30 I N -0.245 120.078 120.570 -0.411 0.000 2.226 30 I HA -0.311 3.806 4.170 -0.089 0.000 0.245 30 I C 2.833 178.847 176.117 -0.170 0.000 1.100 30 I CA 1.235 62.401 61.300 -0.224 0.000 1.374 30 I CB -0.307 37.613 38.000 -0.133 0.000 1.057 30 I HN 0.250 nan 8.210 nan 0.000 0.413 31 R N 1.043 121.444 120.500 -0.165 0.000 2.081 31 R HA -0.212 4.074 4.340 -0.089 0.000 0.235 31 R C 2.335 178.571 176.300 -0.106 0.000 1.131 31 R CA 1.410 57.432 56.100 -0.130 0.000 0.960 31 R CB -0.287 29.947 30.300 -0.109 0.000 0.856 31 R HN 0.217 nan 8.270 nan 0.000 0.436 32 L N 0.026 121.164 121.223 -0.142 0.000 2.017 32 L HA -0.120 4.166 4.340 -0.089 0.000 0.208 32 L C 1.739 178.652 176.870 0.072 0.000 1.073 32 L CA 1.800 56.619 54.840 -0.035 0.000 0.745 32 L CB -0.557 41.417 42.059 -0.142 0.000 0.894 32 L HN 0.129 nan 8.230 nan 0.000 0.432 33 F N 0.118 120.059 119.950 -0.015 0.000 2.259 33 F HA -0.070 4.401 4.527 -0.092 0.000 0.298 33 F C 2.379 178.137 175.800 -0.070 0.000 1.088 33 F CA 0.955 58.936 58.000 -0.031 0.000 1.358 33 F CB -0.958 37.998 39.000 -0.072 0.000 1.040 33 F HN 0.127 nan 8.300 nan 0.000 0.505 34 K N -0.360 120.088 120.400 0.080 0.000 2.062 34 K HA -0.056 4.210 4.320 -0.089 0.000 0.205 34 K C 2.147 178.673 176.600 -0.124 0.000 1.051 34 K CA 1.473 57.745 56.287 -0.026 0.000 0.941 34 K CB -0.295 32.171 32.500 -0.056 0.000 0.719 34 K HN 0.058 nan 8.250 nan 0.000 0.440 35 S N -0.176 115.408 115.700 -0.194 0.000 2.436 35 S HA -0.022 4.394 4.470 -0.089 0.000 0.228 35 S C 0.335 174.447 174.600 -0.814 0.000 1.014 35 S CA 0.613 58.528 58.200 -0.474 0.000 0.950 35 S CB 0.025 62.931 63.200 -0.491 0.000 0.784 35 S HN 0.311 nan 8.310 nan 0.000 0.504 36 H N -0.380 118.571 119.070 -0.199 0.000 2.538 36 H HA 0.236 4.743 4.556 -0.081 0.000 0.239 36 H C -2.486 172.778 175.328 -0.108 0.000 1.401 36 H CA -1.520 54.358 56.048 -0.284 0.000 1.499 36 H CB 1.003 30.421 29.762 -0.574 0.000 1.624 36 H HN 0.109 nan 8.280 nan 0.000 0.524 37 P HA -0.205 nan 4.420 nan 0.000 0.219 37 P C 1.816 179.140 177.300 0.040 0.000 1.146 37 P CA 1.125 64.238 63.100 0.021 0.000 0.808 37 P CB 0.407 32.100 31.700 -0.012 0.000 0.779 38 E N 0.050 120.271 120.200 0.036 0.000 2.209 38 E HA -0.213 4.083 4.350 -0.089 0.000 0.196 38 E C 1.448 178.095 176.600 0.078 0.000 0.993 38 E CA 2.196 58.639 56.400 0.072 0.000 0.819 38 E CB -1.642 28.124 29.700 0.111 0.000 0.745 38 E HN 0.332 nan 8.360 nan 0.000 0.477 39 T N -0.270 114.299 114.554 0.024 0.000 2.821 39 T HA -0.110 4.186 4.350 -0.089 0.000 0.267 39 T C 2.027 176.955 174.700 0.380 0.000 1.046 39 T CA 0.995 63.210 62.100 0.192 0.000 1.139 39 T CB -0.433 68.612 68.868 0.296 0.000 0.871 39 T HN 0.147 nan 8.240 nan 0.000 0.454 40 L N 1.766 123.080 121.223 0.152 0.000 2.131 40 L HA 0.093 4.379 4.340 -0.089 0.000 0.210 40 L C 2.435 179.332 176.870 0.046 0.000 1.092 40 L CA 1.910 56.617 54.840 -0.223 0.000 0.759 40 L CB -0.883 40.876 42.059 -0.500 0.000 0.903 40 L HN 0.324 nan 8.230 nan 0.000 0.435 41 E N -0.670 119.585 120.200 0.091 0.000 2.338 41 E HA -0.177 4.120 4.350 -0.089 0.000 0.197 41 E C 1.752 178.423 176.600 0.118 0.000 1.007 41 E CA 0.776 57.233 56.400 0.095 0.000 0.849 41 E CB -0.008 29.747 29.700 0.093 0.000 0.774 41 E HN 0.283 nan 8.360 nan 0.000 0.506 42 K N -0.277 120.219 120.400 0.160 0.000 2.439 42 K HA -0.019 4.247 4.320 -0.089 0.000 0.197 42 K C -0.360 176.153 176.600 -0.145 0.000 1.041 42 K CA 0.365 56.665 56.287 0.021 0.000 0.970 42 K CB 0.032 32.545 32.500 0.021 0.000 0.773 42 K HN 0.148 nan 8.250 nan 0.000 0.479 43 F N 1.412 121.375 119.950 0.021 0.000 2.293 43 F HA 0.142 4.616 4.527 -0.089 0.000 0.370 43 F C 1.001 176.729 175.800 -0.120 0.000 1.090 43 F CA -0.752 57.209 58.000 -0.065 0.000 1.133 43 F CB 1.164 40.185 39.000 0.035 0.000 1.360 43 F HN -0.166 nan 8.300 nan 0.000 0.489 44 D N 1.142 121.549 120.400 0.011 0.000 2.190 44 D HA -0.184 4.403 4.640 -0.089 0.000 0.200 44 D C 2.276 178.551 176.300 -0.041 0.000 0.992 44 D CA 1.207 55.201 54.000 -0.009 0.000 0.854 44 D CB -0.003 40.779 40.800 -0.030 0.000 0.936 44 D HN 0.466 nan 8.370 nan 0.000 0.462 45 R N -0.963 119.421 120.500 -0.193 0.000 2.120 45 R HA -0.100 4.186 4.340 -0.089 0.000 0.234 45 R C 0.889 177.003 176.300 -0.311 0.000 1.123 45 R CA 0.987 56.837 56.100 -0.417 0.000 0.975 45 R CB 0.044 29.777 30.300 -0.945 0.000 0.866 45 R HN 0.151 nan 8.270 nan 0.000 0.446 46 F N -0.486 119.489 119.950 0.042 0.000 2.746 46 F HA 0.171 4.643 4.527 -0.092 0.000 0.320 46 F C 1.317 176.951 175.800 -0.276 0.000 1.097 46 F CA -0.327 57.565 58.000 -0.180 0.000 1.195 46 F CB 0.279 39.078 39.000 -0.336 0.000 1.056 46 F HN -0.069 nan 8.300 nan 0.000 0.562 47 K N 0.927 121.352 120.400 0.041 0.000 2.515 47 K HA -0.147 4.119 4.320 -0.089 0.000 0.196 47 K C 1.502 178.098 176.600 -0.008 0.000 1.038 47 K CA 1.556 57.835 56.287 -0.013 0.000 0.967 47 K CB -0.778 31.737 32.500 0.025 0.000 0.780 47 K HN 0.423 nan 8.250 nan 0.000 0.483 48 H N 0.796 119.878 119.070 0.020 0.000 2.555 48 H HA 0.110 4.613 4.556 -0.089 0.000 0.269 48 H C 0.180 175.516 175.328 0.014 0.000 0.988 48 H CA -0.104 55.954 56.048 0.016 0.000 1.178 48 H CB -0.323 29.452 29.762 0.022 0.000 1.373 48 H HN 0.126 nan 8.280 nan 0.000 0.588 49 L N 2.192 123.145 121.223 -0.451 0.000 2.281 49 L HA 0.137 4.423 4.340 -0.089 0.000 0.285 49 L C 0.742 177.527 176.870 -0.143 0.000 1.074 49 L CA -0.301 54.351 54.840 -0.312 0.000 0.817 49 L CB 1.105 42.956 42.059 -0.347 0.000 1.168 49 L HN 0.001 nan 8.230 nan 0.000 0.434 50 K N 0.992 121.350 120.400 -0.070 0.000 2.380 50 K HA 0.184 4.450 4.320 -0.089 0.000 0.198 50 K C 0.500 177.080 176.600 -0.034 0.000 1.070 50 K CA 0.221 56.483 56.287 -0.041 0.000 1.040 50 K CB 0.921 33.413 32.500 -0.013 0.000 0.903 50 K HN 0.719 nan 8.250 nan 0.000 0.549 51 T N -2.915 111.619 114.554 -0.034 0.000 2.906 51 T HA 0.296 4.592 4.350 -0.089 0.000 0.295 51 T C 0.941 175.624 174.700 -0.029 0.000 1.075 51 T CA -0.748 61.336 62.100 -0.026 0.000 1.005 51 T CB 2.674 71.532 68.868 -0.017 0.000 1.136 51 T HN 0.014 nan 8.240 nan 0.000 0.498 52 E N 0.786 120.970 120.200 -0.026 0.000 2.110 52 E HA -0.082 4.215 4.350 -0.089 0.000 0.193 52 E C 2.206 178.788 176.600 -0.030 0.000 0.988 52 E CA 1.331 57.714 56.400 -0.028 0.000 0.804 52 E CB -0.508 29.173 29.700 -0.031 0.000 0.745 52 E HN 0.781 nan 8.360 nan 0.000 0.458 53 A N 0.985 123.790 122.820 -0.024 0.000 1.933 53 A HA -0.229 4.038 4.320 -0.089 0.000 0.218 53 A C 1.917 179.490 177.584 -0.017 0.000 1.175 53 A CA 1.696 53.721 52.037 -0.020 0.000 0.628 53 A CB -0.490 18.501 19.000 -0.014 0.000 0.814 53 A HN 0.345 nan 8.150 nan 0.000 0.444 54 E N -0.656 119.534 120.200 -0.016 0.000 2.106 54 E HA -0.154 4.142 4.350 -0.089 0.000 0.192 54 E C 2.076 178.658 176.600 -0.031 0.000 0.984 54 E CA 1.332 57.726 56.400 -0.010 0.000 0.806 54 E CB -0.267 29.427 29.700 -0.010 0.000 0.750 54 E HN 0.669 nan 8.360 nan 0.000 0.458 55 M N 0.568 120.138 119.600 -0.051 0.000 2.086 55 M HA -0.189 4.238 4.480 -0.089 0.000 0.261 55 M C 2.121 178.381 176.300 -0.067 0.000 1.067 55 M CA 1.522 56.779 55.300 -0.072 0.000 1.116 55 M CB -0.193 32.380 32.600 -0.046 0.000 1.348 55 M HN -0.078 nan 8.290 nan 0.000 0.407 56 K N 0.138 120.508 120.400 -0.051 0.000 2.209 56 K HA -0.048 4.218 4.320 -0.089 0.000 0.204 56 K C 1.795 178.376 176.600 -0.031 0.000 1.048 56 K CA 1.205 57.464 56.287 -0.048 0.000 0.940 56 K CB -0.119 32.355 32.500 -0.043 0.000 0.729 56 K HN 0.303 nan 8.250 nan 0.000 0.451 57 A N 0.676 123.486 122.820 -0.017 0.000 2.218 57 A HA 0.018 4.285 4.320 -0.089 0.000 0.209 57 A C 0.948 178.543 177.584 0.019 0.000 1.168 57 A CA 0.058 52.096 52.037 0.002 0.000 0.804 57 A CB 0.177 19.184 19.000 0.011 0.000 0.834 57 A HN 0.120 nan 8.150 nan 0.000 0.482 58 S N 0.102 115.810 115.700 0.013 0.000 2.422 58 S HA 0.224 4.640 4.470 -0.089 0.000 0.283 58 S C 0.917 175.547 174.600 0.050 0.000 1.163 58 S CA -0.208 58.023 58.200 0.051 0.000 1.054 58 S CB 0.752 63.978 63.200 0.044 0.000 0.967 58 S HN 0.426 nan 8.310 nan 0.000 0.499 59 E N 3.860 124.104 120.200 0.072 0.000 2.150 59 E HA -0.102 4.195 4.350 -0.089 0.000 0.193 59 E C 1.271 177.937 176.600 0.111 0.000 0.985 59 E CA 1.484 57.926 56.400 0.070 0.000 0.814 59 E CB -0.115 29.623 29.700 0.063 0.000 0.752 59 E HN 0.814 nan 8.360 nan 0.000 0.466 60 D N -0.959 119.543 120.400 0.171 0.000 2.178 60 D HA -0.131 4.456 4.640 -0.089 0.000 0.202 60 D C 1.742 178.251 176.300 0.348 0.000 0.974 60 D CA 0.585 54.742 54.000 0.263 0.000 0.841 60 D CB -0.078 40.914 40.800 0.320 0.000 0.953 60 D HN 0.237 nan 8.370 nan 0.000 0.478 61 L N 0.898 122.223 121.223 0.170 0.000 2.056 61 L HA -0.059 4.227 4.340 -0.089 0.000 0.207 61 L C 2.078 178.915 176.870 -0.056 0.000 1.078 61 L CA 1.770 56.469 54.840 -0.236 0.000 0.749 61 L CB -0.612 41.145 42.059 -0.503 0.000 0.901 61 L HN -0.087 nan 8.230 nan 0.000 0.433 62 K N -0.613 119.783 120.400 -0.007 0.000 2.057 62 K HA -0.214 4.052 4.320 -0.089 0.000 0.207 62 K C 2.182 178.816 176.600 0.057 0.000 1.049 62 K CA 1.493 57.783 56.287 0.005 0.000 0.931 62 K CB -0.029 32.475 32.500 0.008 0.000 0.714 62 K HN 0.279 nan 8.250 nan 0.000 0.440 63 K N -0.688 119.780 120.400 0.113 0.000 2.032 63 K HA -0.211 4.055 4.320 -0.089 0.000 0.209 63 K C 2.188 178.896 176.600 0.180 0.000 1.048 63 K CA 1.791 58.161 56.287 0.138 0.000 0.927 63 K CB -0.255 32.344 32.500 0.165 0.000 0.712 63 K HN 0.253 nan 8.250 nan 0.000 0.441 64 H N -0.189 118.976 119.070 0.159 0.000 2.423 64 H HA -0.025 4.476 4.556 -0.091 0.000 0.297 64 H C 1.901 177.301 175.328 0.120 0.000 1.075 64 H CA 1.579 57.743 56.048 0.193 0.000 1.342 64 H CB -0.374 29.601 29.762 0.354 0.000 1.395 64 H HN 0.299 nan 8.280 nan 0.000 0.530 65 G N -0.400 108.422 108.800 0.037 0.000 2.440 65 G HA2 -0.235 3.671 3.960 -0.089 0.000 0.218 65 G HA3 -0.235 3.671 3.960 -0.089 0.000 0.218 65 G C 1.832 176.715 174.900 -0.029 0.000 1.154 65 G CA 1.170 46.250 45.100 -0.034 0.000 0.767 65 G HN 0.365 nan 8.290 nan 0.000 0.552 66 V N 0.867 120.778 119.914 -0.004 0.000 2.343 66 V HA -0.189 3.878 4.120 -0.089 0.000 0.247 66 V C 3.147 179.239 176.094 -0.004 0.000 1.051 66 V CA 2.347 64.651 62.300 0.006 0.000 1.036 66 V CB -0.965 30.872 31.823 0.024 0.000 0.654 66 V HN 0.386 nan 8.190 nan 0.000 0.451 67 T N 0.132 114.663 114.554 -0.038 0.000 2.684 67 T HA -0.196 4.100 4.350 -0.089 0.000 0.267 67 T C 1.940 176.603 174.700 -0.063 0.000 1.036 67 T CA 1.845 63.913 62.100 -0.052 0.000 1.148 67 T CB -0.287 68.515 68.868 -0.109 0.000 0.863 67 T HN 0.284 nan 8.240 nan 0.000 0.436 68 V N 1.459 121.293 119.914 -0.133 0.000 2.261 68 V HA -0.114 3.953 4.120 -0.089 0.000 0.246 68 V C 2.492 178.600 176.094 0.024 0.000 1.047 68 V CA 1.549 63.822 62.300 -0.046 0.000 1.015 68 V CB -0.651 31.150 31.823 -0.036 0.000 0.642 68 V HN 0.449 nan 8.190 nan 0.000 0.446 69 L N -0.518 120.741 121.223 0.060 0.000 2.217 69 L HA -0.118 4.168 4.340 -0.089 0.000 0.211 69 L C 2.560 179.550 176.870 0.200 0.000 1.107 69 L CA 1.531 56.481 54.840 0.183 0.000 0.783 69 L CB -0.909 41.245 42.059 0.157 0.000 0.919 69 L HN 0.367 nan 8.230 nan 0.000 0.442 70 T N 0.024 114.642 114.554 0.107 0.000 2.777 70 T HA -0.096 4.201 4.350 -0.089 0.000 0.266 70 T C 2.047 176.787 174.700 0.068 0.000 1.040 70 T CA 1.254 63.414 62.100 0.099 0.000 1.141 70 T CB -0.068 68.838 68.868 0.063 0.000 0.868 70 T HN 0.428 nan 8.240 nan 0.000 0.444 71 A N 1.252 124.098 122.820 0.044 0.000 1.898 71 A HA 0.024 4.291 4.320 -0.089 0.000 0.216 71 A C 2.212 179.773 177.584 -0.038 0.000 1.181 71 A CA 1.130 53.180 52.037 0.022 0.000 0.620 71 A CB -0.767 18.261 19.000 0.046 0.000 0.819 71 A HN 0.399 nan 8.150 nan 0.000 0.442 72 L N 0.208 121.381 121.223 -0.084 0.000 2.046 72 L HA -0.010 4.276 4.340 -0.089 0.000 0.208 72 L C 2.388 179.019 176.870 -0.397 0.000 1.077 72 L CA 2.279 56.948 54.840 -0.284 0.000 0.747 72 L CB -1.092 40.769 42.059 -0.330 0.000 0.896 72 L HN 0.302 nan 8.230 nan 0.000 0.432 73 G N -1.030 107.630 108.800 -0.233 0.000 2.440 73 G HA2 -0.281 3.626 3.960 -0.089 0.000 0.218 73 G HA3 -0.281 3.626 3.960 -0.089 0.000 0.218 73 G C 1.611 176.392 174.900 -0.200 0.000 1.154 73 G CA 0.839 45.758 45.100 -0.302 0.000 0.767 73 G HN 0.635 nan 8.290 nan 0.000 0.552 74 A N 0.509 123.282 122.820 -0.078 0.000 1.933 74 A HA 0.050 4.317 4.320 -0.089 0.000 0.218 74 A C 2.396 179.939 177.584 -0.069 0.000 1.175 74 A CA 1.290 53.298 52.037 -0.047 0.000 0.628 74 A CB -0.309 18.687 19.000 -0.006 0.000 0.814 74 A HN 0.399 nan 8.150 nan 0.000 0.444 75 I N -0.515 120.001 120.570 -0.091 0.000 2.233 75 I HA -0.219 3.898 4.170 -0.089 0.000 0.243 75 I C 2.330 178.404 176.117 -0.072 0.000 1.093 75 I CA 0.958 62.235 61.300 -0.038 0.000 1.380 75 I CB -0.259 37.715 38.000 -0.043 0.000 1.067 75 I HN 0.281 nan 8.210 nan 0.000 0.413 76 L N 0.407 121.501 121.223 -0.215 0.000 2.046 76 L HA -0.217 4.069 4.340 -0.089 0.000 0.208 76 L C 2.320 179.052 176.870 -0.231 0.000 1.077 76 L CA 1.484 56.206 54.840 -0.196 0.000 0.747 76 L CB -0.575 41.225 42.059 -0.431 0.000 0.896 76 L HN 0.168 nan 8.230 nan 0.000 0.432 77 K N -0.223 120.054 120.400 -0.205 0.000 2.442 77 K HA -0.097 4.169 4.320 -0.089 0.000 0.198 77 K C 1.686 178.163 176.600 -0.205 0.000 1.042 77 K CA 0.528 56.715 56.287 -0.166 0.000 0.958 77 K CB 0.095 32.544 32.500 -0.085 0.000 0.766 77 K HN 0.118 nan 8.250 nan 0.000 0.474 78 K N 0.846 121.125 120.400 -0.202 0.000 2.459 78 K HA 0.013 4.279 4.320 -0.089 0.000 0.193 78 K C -0.044 176.324 176.600 -0.386 0.000 1.030 78 K CA 0.339 56.513 56.287 -0.188 0.000 1.026 78 K CB 0.170 32.633 32.500 -0.061 0.000 0.809 78 K HN 0.068 nan 8.250 nan 0.000 0.504 79 K N -0.040 119.879 120.400 -0.803 0.000 3.148 79 K HA -0.254 4.012 4.320 -0.089 0.000 0.267 79 K C 0.688 176.657 176.600 -1.051 0.000 0.996 79 K CA 0.262 55.482 56.287 -1.778 0.000 0.737 79 K CB -1.859 29.725 32.500 -1.527 0.000 1.308 79 K HN 0.498 nan 8.250 nan 0.000 0.470 80 G N -0.486 107.943 108.800 -0.618 0.000 2.299 80 G HA2 -0.336 3.570 3.960 -0.089 0.000 0.237 80 G HA3 -0.336 3.570 3.960 -0.089 0.000 0.237 80 G C -0.009 174.352 174.900 -0.899 0.000 1.027 80 G CA 0.387 45.125 45.100 -0.602 0.000 0.619 80 G HN 0.599 nan 8.290 nan 0.000 0.513 81 H N 1.357 120.185 119.070 -0.403 0.000 2.638 81 H HA 0.434 4.938 4.556 -0.086 0.000 0.232 81 H C 1.338 176.580 175.328 -0.143 0.000 1.756 81 H CA 0.442 56.342 56.048 -0.246 0.000 1.234 81 H CB -0.494 29.168 29.762 -0.166 0.000 1.616 81 H HN 0.786 nan 8.280 nan 0.000 0.510 82 H N -0.917 118.161 119.070 0.014 0.000 2.528 82 H HA 0.110 4.612 4.556 -0.091 0.000 0.282 82 H C 1.294 176.634 175.328 0.021 0.000 1.097 82 H CA -0.034 56.020 56.048 0.011 0.000 1.121 82 H CB 0.594 30.361 29.762 0.009 0.000 1.590 82 H HN 0.373 nan 8.280 nan 0.000 0.553 83 E N 2.627 122.965 120.200 0.230 0.000 2.085 83 E HA -0.189 4.107 4.350 -0.089 0.000 0.194 83 E C 2.340 178.999 176.600 0.097 0.000 0.994 83 E CA 1.968 58.463 56.400 0.158 0.000 0.801 83 E CB -0.231 29.527 29.700 0.098 0.000 0.743 83 E HN 0.508 nan 8.360 nan 0.000 0.453 84 A N 0.106 122.975 122.820 0.081 0.000 1.933 84 A HA -0.180 4.086 4.320 -0.089 0.000 0.218 84 A C 2.019 179.635 177.584 0.052 0.000 1.175 84 A CA 1.842 53.912 52.037 0.055 0.000 0.628 84 A CB -0.545 18.481 19.000 0.043 0.000 0.814 84 A HN 0.303 nan 8.150 nan 0.000 0.444 85 E N -0.756 119.483 120.200 0.065 0.000 2.122 85 E HA 0.014 4.310 4.350 -0.089 0.000 0.190 85 E C 1.721 178.341 176.600 0.033 0.000 0.977 85 E CA 0.416 56.847 56.400 0.051 0.000 0.820 85 E CB -0.187 29.548 29.700 0.059 0.000 0.770 85 E HN 0.396 nan 8.360 nan 0.000 0.462 86 L N 0.952 122.182 121.223 0.011 0.000 2.156 86 L HA -0.034 4.252 4.340 -0.089 0.000 0.208 86 L C 1.978 178.837 176.870 -0.019 0.000 1.095 86 L CA 1.482 56.292 54.840 -0.049 0.000 0.770 86 L CB -0.492 41.484 42.059 -0.138 0.000 0.914 86 L HN 0.013 nan 8.230 nan 0.000 0.439 87 K N -0.157 120.249 120.400 0.010 0.000 2.015 87 K HA -0.200 4.067 4.320 -0.089 0.000 0.216 87 K C -0.485 176.126 176.600 0.019 0.000 1.052 87 K CA 2.228 58.524 56.287 0.015 0.000 0.937 87 K CB -1.008 31.505 32.500 0.022 0.000 0.719 87 K HN 0.258 nan 8.250 nan 0.000 0.446 88 P HA -0.154 nan 4.420 nan 0.000 0.217 88 P C 1.481 178.826 177.300 0.074 0.000 1.151 88 P CA 1.015 64.139 63.100 0.040 0.000 0.828 88 P CB -0.013 31.716 31.700 0.049 0.000 0.788 89 L N -0.000 121.275 121.223 0.086 0.000 2.056 89 L HA -0.023 4.263 4.340 -0.089 0.000 0.207 89 L C 2.459 179.425 176.870 0.160 0.000 1.078 89 L CA 2.004 56.931 54.840 0.146 0.000 0.749 89 L CB -1.402 40.690 42.059 0.055 0.000 0.901 89 L HN -0.109 nan 8.230 nan 0.000 0.433 90 A N -1.039 121.819 122.820 0.064 0.000 1.902 90 A HA -0.246 4.020 4.320 -0.089 0.000 0.217 90 A C 2.179 179.792 177.584 0.048 0.000 1.181 90 A CA 1.796 53.907 52.037 0.123 0.000 0.623 90 A CB -0.604 18.441 19.000 0.076 0.000 0.818 90 A HN 0.650 nan 8.150 nan 0.000 0.443 91 Q N 0.137 119.928 119.800 -0.014 0.000 2.061 91 Q HA -0.175 4.111 4.340 -0.089 0.000 0.204 91 Q C 2.521 178.414 176.000 -0.179 0.000 0.984 91 Q CA 2.166 57.902 55.803 -0.112 0.000 0.846 91 Q CB -0.334 28.363 28.738 -0.068 0.000 0.902 91 Q HN 0.858 nan 8.270 nan 0.000 0.421 92 S N -0.175 115.472 115.700 -0.088 0.000 2.383 92 S HA -0.169 4.247 4.470 -0.089 0.000 0.227 92 S C 1.563 175.922 174.600 -0.402 0.000 1.026 92 S CA 1.244 59.286 58.200 -0.265 0.000 0.981 92 S CB -0.397 62.700 63.200 -0.171 0.000 0.818 92 S HN 0.401 nan 8.310 nan 0.000 0.472 93 H N 1.711 120.713 119.070 -0.113 0.000 2.436 93 H HA 0.427 4.929 4.556 -0.090 0.000 0.294 93 H C 2.429 177.606 175.328 -0.251 0.000 1.048 93 H CA 1.043 57.101 56.048 0.016 0.000 1.353 93 H CB -0.510 29.381 29.762 0.214 0.000 1.414 93 H HN 0.572 nan 8.280 nan 0.000 0.536 94 A N -0.045 122.452 122.820 -0.539 0.000 1.854 94 A HA -0.140 4.127 4.320 -0.089 0.000 0.214 94 A C 2.406 179.294 177.584 -1.159 0.000 1.192 94 A CA 2.092 53.382 52.037 -1.245 0.000 0.611 94 A CB -0.772 17.200 19.000 -1.713 0.000 0.832 94 A HN 0.545 nan 8.150 nan 0.000 0.442 95 T N -3.652 110.387 114.554 -0.859 0.000 3.040 95 T HA 0.161 4.457 4.350 -0.089 0.000 0.252 95 T C 1.711 176.205 174.700 -0.343 0.000 1.064 95 T CA 1.204 62.932 62.100 -0.619 0.000 1.110 95 T CB 0.131 68.770 68.868 -0.382 0.000 0.921 95 T HN 0.427 nan 8.240 nan 0.000 0.480 96 K N -0.322 119.829 120.400 -0.415 0.000 2.266 96 K HA 0.098 4.364 4.320 -0.089 0.000 0.209 96 K C 2.147 178.557 176.600 -0.317 0.000 1.065 96 K CA 0.129 56.187 56.287 -0.382 0.000 0.946 96 K CB 0.171 32.338 32.500 -0.555 0.000 1.069 96 K HN 0.270 nan 8.250 nan 0.000 0.472 97 H N 1.723 120.647 119.070 -0.244 0.000 2.512 97 H HA 0.117 4.618 4.556 -0.093 0.000 0.279 97 H C -0.103 175.114 175.328 -0.185 0.000 0.999 97 H CA 0.697 56.593 56.048 -0.253 0.000 1.283 97 H CB 0.325 29.849 29.762 -0.396 0.000 1.421 97 H HN 0.138 nan 8.280 nan 0.000 0.554 98 K N 0.306 120.649 120.400 -0.096 0.000 3.239 98 K HA -0.129 4.138 4.320 -0.089 0.000 0.270 98 K C -0.677 175.901 176.600 -0.037 0.000 1.049 98 K CA 0.250 56.494 56.287 -0.072 0.000 0.769 98 K CB -2.127 30.358 32.500 -0.026 0.000 1.305 98 K HN 0.234 nan 8.250 nan 0.000 0.469 99 I N 1.674 122.250 120.570 0.011 0.000 2.312 99 I HA 0.244 4.360 4.170 -0.089 0.000 0.290 99 I C -1.782 174.356 176.117 0.035 0.000 1.008 99 I CA -2.735 58.587 61.300 0.038 0.000 1.226 99 I CB 0.791 38.941 38.000 0.250 0.000 1.371 99 I HN -0.097 nan 8.210 nan 0.000 0.468 100 P HA 0.188 nan 4.420 nan 0.000 0.272 100 P C 1.305 178.518 177.300 -0.145 0.000 1.223 100 P CA -0.384 62.605 63.100 -0.185 0.000 0.784 100 P CB 1.136 32.574 31.700 -0.436 0.000 0.923 101 I N 1.280 121.764 120.570 -0.143 0.000 2.248 101 I HA -0.239 3.878 4.170 -0.089 0.000 0.248 101 I C 2.036 178.026 176.117 -0.212 0.000 1.107 101 I CA 1.816 62.958 61.300 -0.263 0.000 1.373 101 I CB -1.225 36.590 38.000 -0.308 0.000 1.055 101 I HN 0.458 nan 8.210 nan 0.000 0.418 102 K N 0.915 121.180 120.400 -0.225 0.000 2.152 102 K HA -0.187 4.080 4.320 -0.089 0.000 0.206 102 K C 2.123 178.376 176.600 -0.577 0.000 1.048 102 K CA 1.582 57.644 56.287 -0.375 0.000 0.933 102 K CB -0.546 31.776 32.500 -0.297 0.000 0.721 102 K HN 0.419 nan 8.250 nan 0.000 0.447 103 Y N -0.165 119.860 120.300 -0.459 0.000 2.439 103 Y HA -0.087 4.411 4.550 -0.086 0.000 0.292 103 Y C 1.717 177.557 175.900 -0.100 0.000 1.130 103 Y CA 0.140 58.076 58.100 -0.274 0.000 1.254 103 Y CB 0.087 38.588 38.460 0.069 0.000 1.000 103 Y HN -0.028 nan 8.280 nan 0.000 0.554 104 L N 0.001 121.256 121.223 0.053 0.000 2.156 104 L HA -0.181 4.105 4.340 -0.089 0.000 0.208 104 L C 2.404 179.305 176.870 0.052 0.000 1.095 104 L CA 1.139 56.031 54.840 0.086 0.000 0.770 104 L CB -0.419 41.658 42.059 0.030 0.000 0.914 104 L HN 0.289 nan 8.230 nan 0.000 0.439 105 E N 0.811 120.962 120.200 -0.082 0.000 2.077 105 E HA -0.216 4.080 4.350 -0.089 0.000 0.193 105 E C 2.249 178.893 176.600 0.074 0.000 0.989 105 E CA 1.357 57.730 56.400 -0.044 0.000 0.800 105 E CB -0.124 29.497 29.700 -0.133 0.000 0.746 105 E HN 0.470 nan 8.360 nan 0.000 0.452 106 F N 0.551 120.475 119.950 -0.044 0.000 2.134 106 F HA -0.160 4.333 4.527 -0.058 0.000 0.299 106 F C 2.571 178.363 175.800 -0.013 0.000 1.097 106 F CA 0.369 58.267 58.000 -0.171 0.000 1.264 106 F CB -0.105 38.599 39.000 -0.495 0.000 1.001 106 F HN 0.117 nan 8.300 nan 0.000 0.479 107 I N -0.535 120.170 120.570 0.226 0.000 2.546 107 I HA -0.251 3.865 4.170 -0.089 0.000 0.255 107 I C 2.214 178.412 176.117 0.135 0.000 1.163 107 I CA 0.937 62.338 61.300 0.169 0.000 1.457 107 I CB -0.110 37.993 38.000 0.172 0.000 1.092 107 I HN 0.019 nan 8.210 nan 0.000 0.434 108 S N 0.677 116.458 115.700 0.134 0.000 2.382 108 S HA -0.157 4.260 4.470 -0.089 0.000 0.228 108 S C 1.791 176.477 174.600 0.143 0.000 1.027 108 S CA 1.085 59.355 58.200 0.116 0.000 0.991 108 S CB -0.209 63.058 63.200 0.112 0.000 0.823 108 S HN 0.468 nan 8.310 nan 0.000 0.469 109 E N 1.556 121.855 120.200 0.165 0.000 2.106 109 E HA -0.001 4.295 4.350 -0.089 0.000 0.192 109 E C 2.318 179.026 176.600 0.180 0.000 0.984 109 E CA 1.020 57.527 56.400 0.179 0.000 0.806 109 E CB -0.517 29.304 29.700 0.202 0.000 0.750 109 E HN 0.486 nan 8.360 nan 0.000 0.458 110 A N 1.147 124.060 122.820 0.155 0.000 1.898 110 A HA -0.134 4.133 4.320 -0.089 0.000 0.216 110 A C 2.352 180.018 177.584 0.137 0.000 1.181 110 A CA 1.052 53.162 52.037 0.121 0.000 0.620 110 A CB -0.648 18.393 19.000 0.068 0.000 0.819 110 A HN 0.171 nan 8.150 nan 0.000 0.442 111 I N -0.353 120.293 120.570 0.127 0.000 2.127 111 I HA -0.294 3.822 4.170 -0.089 0.000 0.241 111 I C 2.325 178.522 176.117 0.132 0.000 1.075 111 I CA 1.583 62.960 61.300 0.128 0.000 1.334 111 I CB -0.348 37.734 38.000 0.137 0.000 1.040 111 I HN 0.300 nan 8.210 nan 0.000 0.405 112 I N -0.336 120.346 120.570 0.187 0.000 2.226 112 I HA -0.341 3.776 4.170 -0.089 0.000 0.245 112 I C 2.712 178.979 176.117 0.250 0.000 1.100 112 I CA 1.308 62.767 61.300 0.266 0.000 1.374 112 I CB -0.638 37.555 38.000 0.321 0.000 1.057 112 I HN 0.368 nan 8.210 nan 0.000 0.413 113 H N 0.847 119.998 119.070 0.136 0.000 2.321 113 H HA -0.135 4.367 4.556 -0.091 0.000 0.300 113 H C 2.305 177.683 175.328 0.085 0.000 1.087 113 H CA 2.059 58.177 56.048 0.118 0.000 1.319 113 H CB 0.073 29.878 29.762 0.071 0.000 1.379 113 H HN 0.122 nan 8.280 nan 0.000 0.501 114 V N 1.448 121.441 119.914 0.133 0.000 2.407 114 V HA -0.249 3.817 4.120 -0.089 0.000 0.248 114 V C 3.031 179.063 176.094 -0.103 0.000 1.055 114 V CA 1.439 63.745 62.300 0.010 0.000 1.049 114 V CB -0.595 31.244 31.823 0.027 0.000 0.662 114 V HN 0.321 nan 8.190 nan 0.000 0.455 115 L N -0.613 120.525 121.223 -0.142 0.000 2.141 115 L HA -0.190 4.096 4.340 -0.089 0.000 0.209 115 L C 2.550 179.221 176.870 -0.331 0.000 1.094 115 L CA 1.857 56.496 54.840 -0.335 0.000 0.763 115 L CB -0.664 40.842 42.059 -0.922 0.000 0.908 115 L HN 0.465 nan 8.230 nan 0.000 0.437 116 H N -0.634 118.307 119.070 -0.215 0.000 2.363 116 H HA -0.089 4.414 4.556 -0.089 0.000 0.301 116 H C 2.387 177.664 175.328 -0.085 0.000 1.074 116 H CA 1.658 57.758 56.048 0.088 0.000 1.354 116 H CB 0.221 30.090 29.762 0.179 0.000 1.397 116 H HN 0.100 nan 8.280 nan 0.000 0.516 117 S N 0.004 115.582 115.700 -0.204 0.000 2.368 117 S HA -0.089 4.327 4.470 -0.089 0.000 0.225 117 S C 1.998 176.411 174.600 -0.311 0.000 1.030 117 S CA 1.384 59.430 58.200 -0.257 0.000 0.999 117 S CB -0.054 63.018 63.200 -0.212 0.000 0.844 117 S HN 0.464 nan 8.310 nan 0.000 0.459 118 R N -0.184 120.066 120.500 -0.415 0.000 2.223 118 R HA 0.131 4.417 4.340 -0.089 0.000 0.198 118 R C 0.090 175.913 176.300 -0.796 0.000 0.984 118 R CA 0.648 56.356 56.100 -0.653 0.000 1.018 118 R CB 0.199 29.940 30.300 -0.933 0.000 0.945 118 R HN 0.415 nan 8.270 nan 0.000 0.479 119 H N -0.520 118.477 119.070 -0.120 0.000 2.716 119 H HA 0.182 4.684 4.556 -0.090 0.000 0.230 119 H C -2.051 173.271 175.328 -0.011 0.000 1.401 119 H CA -1.685 54.327 56.048 -0.061 0.000 1.168 119 H CB 1.020 30.750 29.762 -0.054 0.000 1.935 119 H HN 0.067 nan 8.280 nan 0.000 0.538 120 P HA -0.082 nan 4.420 nan 0.000 0.219 120 P C 1.785 179.122 177.300 0.061 0.000 1.150 120 P CA 1.102 64.164 63.100 -0.062 0.000 0.814 120 P CB 0.044 31.633 31.700 -0.185 0.000 0.787 121 G N -0.032 108.810 108.800 0.070 0.000 2.471 121 G HA2 -0.146 3.760 3.960 -0.089 0.000 0.219 121 G HA3 -0.146 3.760 3.960 -0.089 0.000 0.219 121 G C 1.014 175.997 174.900 0.138 0.000 1.125 121 G CA 0.506 45.658 45.100 0.087 0.000 0.775 121 G HN 0.220 nan 8.290 nan 0.000 0.548 122 D N -0.958 119.564 120.400 0.203 0.000 2.402 122 D HA 0.153 4.739 4.640 -0.089 0.000 0.216 122 D C -0.567 175.960 176.300 0.380 0.000 1.128 122 D CA -0.271 53.896 54.000 0.278 0.000 0.833 122 D CB 0.552 41.512 40.800 0.266 0.000 0.971 122 D HN 0.239 nan 8.370 nan 0.000 0.503 123 F N 1.104 121.122 119.950 0.113 0.000 2.541 123 F HA 0.341 4.812 4.527 -0.093 0.000 0.368 123 F C 0.763 176.643 175.800 0.133 0.000 1.530 123 F CA -0.764 57.314 58.000 0.130 0.000 1.102 123 F CB 0.496 39.588 39.000 0.155 0.000 1.382 123 F HN -0.211 nan 8.300 nan 0.000 0.541 124 G N 0.445 109.273 108.800 0.047 0.000 2.611 124 G HA2 0.344 4.250 3.960 -0.089 0.000 0.273 124 G HA3 0.344 4.250 3.960 -0.089 0.000 0.273 124 G C 1.073 175.885 174.900 -0.145 0.000 1.305 124 G CA 0.047 45.138 45.100 -0.015 0.000 1.010 124 G HN 0.487 nan 8.290 nan 0.000 0.509 125 A N -0.345 122.415 122.820 -0.101 0.000 1.930 125 A HA -0.053 4.213 4.320 -0.089 0.000 0.217 125 A C 2.069 179.556 177.584 -0.161 0.000 1.175 125 A CA 2.205 54.159 52.037 -0.139 0.000 0.627 125 A CB -0.563 18.390 19.000 -0.079 0.000 0.815 125 A HN 0.706 nan 8.150 nan 0.000 0.443 126 D N 0.920 121.249 120.400 -0.118 0.000 2.092 126 D HA -0.132 4.454 4.640 -0.089 0.000 0.193 126 D C 1.828 178.045 176.300 -0.137 0.000 0.994 126 D CA 1.837 55.775 54.000 -0.103 0.000 0.828 126 D CB -0.951 39.810 40.800 -0.064 0.000 0.963 126 D HN 0.382 nan 8.370 nan 0.000 0.450 127 A N 0.264 122.984 122.820 -0.166 0.000 1.969 127 A HA -0.173 4.093 4.320 -0.089 0.000 0.218 127 A C 2.303 179.618 177.584 -0.447 0.000 1.169 127 A CA 1.513 53.441 52.037 -0.182 0.000 0.635 127 A CB -0.688 18.290 19.000 -0.037 0.000 0.810 127 A HN 0.297 nan 8.150 nan 0.000 0.445 128 Q N -0.679 118.656 119.800 -0.776 0.000 2.124 128 Q HA -0.094 4.192 4.340 -0.089 0.000 0.202 128 Q C 2.173 178.007 176.000 -0.276 0.000 0.977 128 Q CA 1.208 56.531 55.803 -0.799 0.000 0.850 128 Q CB -0.398 27.975 28.738 -0.608 0.000 0.901 128 Q HN 0.681 nan 8.270 nan 0.000 0.429 129 G N 0.550 109.224 108.800 -0.209 0.000 2.408 129 G HA2 -0.207 3.699 3.960 -0.089 0.000 0.217 129 G HA3 -0.207 3.699 3.960 -0.089 0.000 0.217 129 G C 1.462 176.296 174.900 -0.110 0.000 1.150 129 G CA 0.778 45.804 45.100 -0.124 0.000 0.776 129 G HN 0.411 nan 8.290 nan 0.000 0.542 130 A N 0.247 122.995 122.820 -0.120 0.000 1.898 130 A HA 0.068 4.334 4.320 -0.089 0.000 0.216 130 A C 2.290 179.816 177.584 -0.097 0.000 1.181 130 A CA 2.099 54.057 52.037 -0.132 0.000 0.620 130 A CB -0.326 18.609 19.000 -0.109 0.000 0.819 130 A HN 0.377 nan 8.150 nan 0.000 0.442 131 M N 0.675 120.285 119.600 0.017 0.000 2.175 131 M HA -0.106 4.320 4.480 -0.089 0.000 0.264 131 M C 1.753 178.096 176.300 0.073 0.000 1.063 131 M CA 1.832 57.206 55.300 0.124 0.000 1.119 131 M CB -0.834 32.011 32.600 0.407 0.000 1.377 131 M HN 0.593 nan 8.290 nan 0.000 0.415 132 N N -0.046 118.681 118.700 0.045 0.000 2.104 132 N HA -0.214 4.472 4.740 -0.089 0.000 0.190 132 N C 1.568 177.073 175.510 -0.008 0.000 1.024 132 N CA 1.498 54.567 53.050 0.031 0.000 0.853 132 N CB -0.014 38.478 38.487 0.008 0.000 1.008 132 N HN 0.464 nan 8.380 nan 0.000 0.424 133 K N 0.391 120.753 120.400 -0.064 0.000 2.097 133 K HA -0.065 4.202 4.320 -0.089 0.000 0.206 133 K C 2.136 178.669 176.600 -0.112 0.000 1.049 133 K CA 1.137 57.362 56.287 -0.103 0.000 0.933 133 K CB -0.128 32.268 32.500 -0.173 0.000 0.717 133 K HN 0.216 nan 8.250 nan 0.000 0.442 134 A N 1.393 124.123 122.820 -0.151 0.000 1.930 134 A HA -0.108 4.158 4.320 -0.089 0.000 0.217 134 A C 2.089 179.709 177.584 0.059 0.000 1.175 134 A CA 1.185 53.164 52.037 -0.096 0.000 0.627 134 A CB -0.514 18.433 19.000 -0.088 0.000 0.815 134 A HN 0.150 nan 8.150 nan 0.000 0.443 135 L N -0.902 120.345 121.223 0.040 0.000 2.156 135 L HA -0.112 4.174 4.340 -0.089 0.000 0.208 135 L C 2.498 179.455 176.870 0.145 0.000 1.095 135 L CA 1.026 55.917 54.840 0.085 0.000 0.770 135 L CB -0.499 41.592 42.059 0.053 0.000 0.914 135 L HN 0.447 nan 8.230 nan 0.000 0.439 136 E N 0.147 120.394 120.200 0.079 0.000 2.106 136 E HA -0.237 4.059 4.350 -0.089 0.000 0.192 136 E C 2.113 178.755 176.600 0.069 0.000 0.984 136 E CA 0.981 57.416 56.400 0.057 0.000 0.806 136 E CB -0.050 29.661 29.700 0.018 0.000 0.750 136 E HN 0.258 nan 8.360 nan 0.000 0.458 137 L N 0.615 121.897 121.223 0.098 0.000 2.056 137 L HA -0.139 4.147 4.340 -0.089 0.000 0.207 137 L C 2.086 179.067 176.870 0.185 0.000 1.078 137 L CA 1.467 56.392 54.840 0.142 0.000 0.749 137 L CB -0.634 41.541 42.059 0.193 0.000 0.901 137 L HN 0.076 nan 8.230 nan 0.000 0.433 138 F N 0.398 120.365 119.950 0.029 0.000 2.069 138 F HA -0.276 4.211 4.527 -0.066 0.000 0.298 138 F C 2.559 178.291 175.800 -0.114 0.000 1.113 138 F CA 1.883 59.824 58.000 -0.098 0.000 1.214 138 F CB -0.218 38.721 39.000 -0.103 0.000 0.978 138 F HN -0.005 nan 8.300 nan 0.000 0.474 139 R N 0.397 120.857 120.500 -0.067 0.000 2.081 139 R HA -0.189 4.097 4.340 -0.089 0.000 0.235 139 R C 2.380 178.544 176.300 -0.226 0.000 1.131 139 R CA 1.667 57.629 56.100 -0.230 0.000 0.960 139 R CB -0.535 29.723 30.300 -0.069 0.000 0.856 139 R HN 0.351 nan 8.270 nan 0.000 0.436 140 K N 0.895 121.229 120.400 -0.111 0.000 2.032 140 K HA -0.182 4.084 4.320 -0.089 0.000 0.209 140 K C 1.194 177.734 176.600 -0.100 0.000 1.048 140 K CA 2.004 58.242 56.287 -0.081 0.000 0.927 140 K CB 0.039 32.527 32.500 -0.020 0.000 0.712 140 K HN 0.017 nan 8.250 nan 0.000 0.441 141 D N 0.598 120.939 120.400 -0.099 0.000 2.149 141 D HA -0.066 4.521 4.640 -0.089 0.000 0.201 141 D C 1.952 178.147 176.300 -0.175 0.000 0.972 141 D CA 0.869 54.822 54.000 -0.078 0.000 0.835 141 D CB -0.035 40.787 40.800 0.036 0.000 0.966 141 D HN 0.294 nan 8.370 nan 0.000 0.476 142 I N 1.107 121.466 120.570 -0.351 0.000 2.226 142 I HA -0.232 3.884 4.170 -0.089 0.000 0.245 142 I C 2.404 178.328 176.117 -0.322 0.000 1.100 142 I CA 0.897 61.963 61.300 -0.391 0.000 1.374 142 I CB -0.192 37.396 38.000 -0.687 0.000 1.057 142 I HN -0.077 nan 8.210 nan 0.000 0.413 143 A N 0.782 123.401 122.820 -0.334 0.000 1.933 143 A HA -0.151 4.115 4.320 -0.089 0.000 0.218 143 A C 2.531 180.080 177.584 -0.057 0.000 1.175 143 A CA 1.802 53.693 52.037 -0.243 0.000 0.628 143 A CB -0.702 18.180 19.000 -0.197 0.000 0.814 143 A HN 0.438 nan 8.150 nan 0.000 0.444 144 A N -0.205 122.586 122.820 -0.048 0.000 1.930 144 A HA -0.122 4.144 4.320 -0.089 0.000 0.217 144 A C 2.098 179.708 177.584 0.043 0.000 1.175 144 A CA 1.689 53.729 52.037 0.004 0.000 0.627 144 A CB -0.344 18.654 19.000 -0.003 0.000 0.815 144 A HN 0.551 nan 8.150 nan 0.000 0.443 145 K N -1.522 118.909 120.400 0.051 0.000 2.103 145 K HA -0.074 4.192 4.320 -0.089 0.000 0.204 145 K C 1.809 178.514 176.600 0.176 0.000 1.052 145 K CA 1.397 57.738 56.287 0.090 0.000 0.945 145 K CB -0.340 32.201 32.500 0.068 0.000 0.722 145 K HN 0.666 nan 8.250 nan 0.000 0.443 146 Y N 1.485 121.772 120.300 -0.022 0.000 2.128 146 Y HA -0.288 4.239 4.550 -0.037 0.000 0.284 146 Y C 2.622 178.574 175.900 0.088 0.000 1.154 146 Y CA 1.141 59.261 58.100 0.034 0.000 1.149 146 Y CB 0.032 38.501 38.460 0.015 0.000 0.976 146 Y HN 0.031 nan 8.280 nan 0.000 0.505 147 K N 0.769 121.290 120.400 0.203 0.000 2.057 147 K HA -0.270 3.996 4.320 -0.089 0.000 0.207 147 K C 2.060 178.710 176.600 0.084 0.000 1.049 147 K CA 1.725 58.081 56.287 0.116 0.000 0.931 147 K CB -0.203 32.338 32.500 0.068 0.000 0.714 147 K HN 0.336 nan 8.250 nan 0.000 0.440 148 E N 0.599 120.846 120.200 0.079 0.000 2.086 148 E HA -0.229 4.068 4.350 -0.089 0.000 0.200 148 E C 1.696 178.336 176.600 0.067 0.000 1.012 148 E CA 1.542 57.976 56.400 0.057 0.000 0.812 148 E CB -0.086 29.644 29.700 0.050 0.000 0.743 148 E HN 0.380 nan 8.360 nan 0.000 0.453 149 L N -0.808 120.484 121.223 0.115 0.000 2.599 149 L HA 0.167 4.454 4.340 -0.089 0.000 0.230 149 L C 1.370 178.329 176.870 0.148 0.000 1.141 149 L CA 0.432 55.373 54.840 0.169 0.000 0.877 149 L CB 0.291 42.486 42.059 0.226 0.000 1.009 149 L HN 0.478 nan 8.230 nan 0.000 0.447 150 G N -0.866 107.965 108.800 0.052 0.000 2.130 150 G HA2 -0.314 3.592 3.960 -0.089 0.000 0.216 150 G HA3 -0.314 3.592 3.960 -0.089 0.000 0.216 150 G C 0.106 174.816 174.900 -0.317 0.000 0.999 150 G CA -0.173 44.839 45.100 -0.147 0.000 0.686 150 G HN 0.402 nan 8.290 nan 0.000 0.515 151 Y N -0.691 119.578 120.300 -0.052 0.000 2.641 151 Y HA 0.336 4.823 4.550 -0.105 0.000 0.248 151 Y C 2.129 178.074 175.900 0.074 0.000 1.170 151 Y CA 0.445 58.508 58.100 -0.060 0.000 1.201 151 Y CB 0.610 38.904 38.460 -0.276 0.000 1.232 151 Y HN 0.375 nan 8.280 nan 0.000 0.537 152 Q N 0.843 120.764 119.800 0.201 0.000 2.369 152 Q HA 0.153 4.439 4.340 -0.089 0.000 0.206 152 Q C 1.095 177.150 176.000 0.092 0.000 0.963 152 Q CA 0.888 56.797 55.803 0.177 0.000 0.894 152 Q CB 0.055 28.861 28.738 0.114 0.000 0.965 152 Q HN 0.622 nan 8.270 nan 0.000 0.475 153 G N 0.000 108.830 108.800 0.049 0.000 5.446 153 G HA2 0.000 3.906 3.960 -0.089 0.000 0.244 153 G HA3 0.000 3.906 3.960 -0.089 0.000 0.244 153 G CA 0.000 45.112 45.100 0.020 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925