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 1l0c_1_A DATA FIRST_RESID 30 DATA SEQUENCE HTLPANEFRC LTPEDAAGVF EIEREAFISV SGNCPLNLDE VQHFLTLCPE DATA SEQUENCE LSLGWFVEGR LVAFIIGSLW DEERLTQESL ALHRPRGHSA HLHALAVHRS DATA SEQUENCE FRQQGKGSVL LWRYLHHVGA QPAVRRAVLM CEDALVPFFQ RFGFHPAGPC DATA SEQUENCE AIVVGSLTFT EMHCSL 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 30 H HA 0.000 nan 4.556 nan 0.000 0.296 30 H C 0.000 175.331 175.328 0.006 0.000 0.993 30 H CA 0.000 56.050 56.048 0.003 0.000 1.023 30 H CB 0.000 29.765 29.762 0.005 0.000 1.292 31 T N 1.027 115.399 114.554 -0.304 0.000 2.749 31 T HA 0.517 4.865 4.350 -0.003 0.000 0.310 31 T C -1.568 173.032 174.700 -0.167 0.000 1.496 31 T CA -0.711 61.262 62.100 -0.212 0.000 1.006 31 T CB 1.203 69.926 68.868 -0.242 0.000 1.457 31 T HN 0.172 nan 8.240 nan 0.000 0.497 32 L N 3.973 125.140 121.223 -0.092 0.000 2.281 32 L HA 0.448 4.786 4.340 -0.003 0.000 0.285 32 L C -1.730 175.113 176.870 -0.046 0.000 1.074 32 L CA -1.871 52.935 54.840 -0.057 0.000 0.817 32 L CB 0.874 42.921 42.059 -0.020 0.000 1.168 32 L HN 0.532 nan 8.230 nan 0.000 0.434 33 P HA 0.008 nan 4.420 nan 0.000 0.265 33 P C 0.379 177.697 177.300 0.031 0.000 1.193 33 P CA -0.140 62.953 63.100 -0.012 0.000 0.765 33 P CB 1.378 33.071 31.700 -0.011 0.000 0.823 34 A N 4.583 127.431 122.820 0.046 0.000 1.883 34 A HA -0.173 4.145 4.320 -0.003 0.000 0.217 34 A C 0.687 178.346 177.584 0.126 0.000 1.186 34 A CA 1.518 53.603 52.037 0.081 0.000 0.624 34 A CB -0.897 18.155 19.000 0.086 0.000 0.822 34 A HN 0.743 nan 8.150 nan 0.000 0.444 35 N N -1.518 117.256 118.700 0.122 0.000 2.310 35 N HA 0.507 5.245 4.740 -0.003 0.000 0.292 35 N C -1.248 174.251 175.510 -0.018 0.000 1.049 35 N CA -0.381 52.745 53.050 0.127 0.000 0.849 35 N CB 1.989 40.593 38.487 0.195 0.000 1.532 35 N HN 0.442 nan 8.380 nan 0.000 0.479 36 E N 2.425 122.536 120.200 -0.149 0.000 2.291 36 E HA 0.337 4.685 4.350 -0.003 0.000 0.276 36 E C -1.627 174.830 176.600 -0.239 0.000 0.896 36 E CA -0.522 55.815 56.400 -0.105 0.000 0.774 36 E CB 0.967 30.672 29.700 0.008 0.000 1.227 36 E HN 0.300 nan 8.360 nan 0.000 0.413 37 F N 4.076 123.981 119.950 -0.075 0.000 2.411 37 F HA 0.566 5.091 4.527 -0.002 0.000 0.352 37 F C 0.409 176.223 175.800 0.023 0.000 1.123 37 F CA -0.480 57.485 58.000 -0.058 0.000 1.044 37 F CB 1.358 40.247 39.000 -0.185 0.000 1.135 37 F HN 0.472 nan 8.300 nan 0.000 0.461 38 R N 1.109 121.761 120.500 0.253 0.000 2.692 38 R HA 0.692 5.031 4.340 -0.003 0.000 0.269 38 R C -1.783 174.619 176.300 0.171 0.000 1.030 38 R CA -0.851 55.342 56.100 0.156 0.000 0.882 38 R CB 0.511 30.861 30.300 0.084 0.000 1.250 38 R HN 0.556 nan 8.270 nan 0.000 0.465 39 C N 1.653 121.009 119.300 0.093 0.000 2.689 39 C HA 0.308 4.767 4.460 -0.003 0.000 0.409 39 C C 0.476 175.560 174.990 0.156 0.000 1.293 39 C CA -0.399 58.687 59.018 0.113 0.000 2.136 39 C CB -0.301 27.500 27.740 0.101 0.000 2.719 39 C HN 0.476 nan 8.230 nan 0.000 0.644 40 L N 2.111 123.437 121.223 0.172 0.000 2.454 40 L HA 0.592 4.930 4.340 -0.003 0.000 0.256 40 L C 0.909 177.840 176.870 0.102 0.000 1.136 40 L CA 0.577 55.518 54.840 0.168 0.000 0.804 40 L CB 0.878 43.032 42.059 0.159 0.000 1.181 40 L HN 0.931 nan 8.230 nan 0.000 0.469 41 T N -3.012 111.591 114.554 0.081 0.000 2.901 41 T HA 0.493 4.841 4.350 -0.003 0.000 0.293 41 T C -2.320 172.400 174.700 0.034 0.000 1.084 41 T CA -1.787 60.341 62.100 0.046 0.000 1.008 41 T CB 1.707 70.591 68.868 0.028 0.000 1.170 41 T HN 0.299 nan 8.240 nan 0.000 0.509 42 P HA -0.080 nan 4.420 nan 0.000 0.218 42 P C 1.083 178.387 177.300 0.006 0.000 1.146 42 P CA 1.098 64.200 63.100 0.003 0.000 0.813 42 P CB 0.024 31.721 31.700 -0.005 0.000 0.778 43 E N -0.696 119.512 120.200 0.014 0.000 2.204 43 E HA -0.157 4.192 4.350 -0.003 0.000 0.195 43 E C 1.099 177.721 176.600 0.035 0.000 0.990 43 E CA 0.834 57.245 56.400 0.018 0.000 0.821 43 E CB -0.390 29.317 29.700 0.012 0.000 0.750 43 E HN 0.406 nan 8.360 nan 0.000 0.477 44 D N 0.306 120.737 120.400 0.052 0.000 2.355 44 D HA 0.022 4.661 4.640 -0.003 0.000 0.218 44 D C 1.776 178.087 176.300 0.018 0.000 1.004 44 D CA 0.489 54.536 54.000 0.078 0.000 0.880 44 D CB 0.122 41.011 40.800 0.147 0.000 0.911 44 D HN 0.113 nan 8.370 nan 0.000 0.528 45 A N 1.875 124.694 122.820 -0.001 0.000 1.896 45 A HA -0.251 4.067 4.320 -0.003 0.000 0.220 45 A C 2.412 180.002 177.584 0.010 0.000 1.206 45 A CA 2.535 54.558 52.037 -0.024 0.000 0.647 45 A CB -0.810 18.171 19.000 -0.031 0.000 0.828 45 A HN 0.276 nan 8.150 nan 0.000 0.455 46 A N -0.904 121.937 122.820 0.035 0.000 1.908 46 A HA 0.081 4.399 4.320 -0.003 0.000 0.218 46 A C 2.478 180.117 177.584 0.091 0.000 1.181 46 A CA 2.187 54.275 52.037 0.085 0.000 0.627 46 A CB -1.477 17.562 19.000 0.065 0.000 0.818 46 A HN 0.877 nan 8.150 nan 0.000 0.445 47 G N -0.719 108.109 108.800 0.047 0.000 2.418 47 G HA2 -0.095 3.863 3.960 -0.003 0.000 0.217 47 G HA3 -0.095 3.863 3.960 -0.003 0.000 0.217 47 G C 1.524 176.409 174.900 -0.025 0.000 1.158 47 G CA 1.159 46.277 45.100 0.030 0.000 0.771 47 G HN 0.313 nan 8.290 nan 0.000 0.545 48 V N 0.318 120.153 119.914 -0.131 0.000 2.287 48 V HA -0.168 3.950 4.120 -0.003 0.000 0.248 48 V C 2.356 178.354 176.094 -0.161 0.000 1.053 48 V CA 1.918 63.970 62.300 -0.414 0.000 1.027 48 V CB -0.571 30.896 31.823 -0.593 0.000 0.646 48 V HN 0.371 nan 8.190 nan 0.000 0.447 49 F N 0.924 120.790 119.950 -0.140 0.000 2.234 49 F HA -0.089 4.436 4.527 -0.003 0.000 0.299 49 F C 2.391 178.203 175.800 0.021 0.000 1.087 49 F CA 1.471 59.448 58.000 -0.039 0.000 1.340 49 F CB -0.230 38.750 39.000 -0.033 0.000 1.031 49 F HN 0.138 nan 8.300 nan 0.000 0.500 50 E N 0.537 120.696 120.200 -0.068 0.000 2.110 50 E HA -0.180 4.169 4.350 -0.003 0.000 0.193 50 E C 2.518 179.055 176.600 -0.104 0.000 0.988 50 E CA 1.358 57.684 56.400 -0.124 0.000 0.804 50 E CB -0.498 29.201 29.700 -0.001 0.000 0.745 50 E HN 0.474 nan 8.360 nan 0.000 0.458 51 I N 0.979 121.552 120.570 0.006 0.000 2.252 51 I HA -0.233 3.936 4.170 -0.003 0.000 0.245 51 I C 2.179 178.324 176.117 0.047 0.000 1.102 51 I CA 1.014 62.355 61.300 0.068 0.000 1.385 51 I CB -0.217 37.950 38.000 0.277 0.000 1.064 51 I HN 0.091 nan 8.210 nan 0.000 0.414 52 E N 0.644 120.914 120.200 0.117 0.000 2.110 52 E HA -0.214 4.134 4.350 -0.003 0.000 0.193 52 E C 2.285 178.892 176.600 0.011 0.000 0.988 52 E CA 0.848 57.390 56.400 0.237 0.000 0.804 52 E CB -0.079 29.798 29.700 0.296 0.000 0.745 52 E HN 0.434 nan 8.360 nan 0.000 0.458 53 R N 0.632 120.969 120.500 -0.273 0.000 2.105 53 R HA -0.161 4.178 4.340 -0.003 0.000 0.239 53 R C 2.405 178.623 176.300 -0.135 0.000 1.135 53 R CA 1.278 57.209 56.100 -0.283 0.000 0.967 53 R CB -0.082 29.986 30.300 -0.387 0.000 0.861 53 R HN 0.136 nan 8.270 nan 0.000 0.442 54 E N 0.540 120.657 120.200 -0.138 0.000 2.075 54 E HA -0.013 4.335 4.350 -0.003 0.000 0.190 54 E C 1.812 178.313 176.600 -0.165 0.000 0.969 54 E CA 1.057 57.372 56.400 -0.142 0.000 0.815 54 E CB 0.025 29.618 29.700 -0.179 0.000 0.776 54 E HN 0.227 nan 8.360 nan 0.000 0.457 55 A N -0.363 122.327 122.820 -0.218 0.000 1.972 55 A HA -0.073 4.245 4.320 -0.003 0.000 0.219 55 A C 1.748 179.010 177.584 -0.537 0.000 1.169 55 A CA 1.324 53.105 52.037 -0.428 0.000 0.635 55 A CB -0.411 18.241 19.000 -0.580 0.000 0.810 55 A HN 0.305 nan 8.150 nan 0.000 0.446 56 F N -1.907 118.022 119.950 -0.035 0.000 2.495 56 F HA 0.278 4.803 4.527 -0.003 0.000 0.272 56 F C 1.968 177.763 175.800 -0.009 0.000 0.919 56 F CA -0.076 57.921 58.000 -0.005 0.000 1.178 56 F CB -0.118 38.902 39.000 0.033 0.000 1.030 56 F HN -0.026 nan 8.300 nan 0.000 0.777 57 I N 0.656 121.336 120.570 0.183 0.000 2.163 57 I HA -0.305 3.864 4.170 -0.003 0.000 0.243 57 I C 2.487 178.628 176.117 0.040 0.000 1.085 57 I CA 1.861 63.215 61.300 0.090 0.000 1.347 57 I CB -0.632 37.389 38.000 0.034 0.000 1.044 57 I HN 0.213 nan 8.210 nan 0.000 0.408 58 S N -0.078 115.621 115.700 -0.000 0.000 2.537 58 S HA -0.057 4.411 4.470 -0.003 0.000 0.240 58 S C 1.636 176.228 174.600 -0.013 0.000 0.981 58 S CA 0.837 59.025 58.200 -0.020 0.000 0.948 58 S CB -0.471 62.699 63.200 -0.050 0.000 0.759 58 S HN 0.268 nan 8.310 nan 0.000 0.531 59 V N 1.575 121.493 119.914 0.005 0.000 2.602 59 V HA 0.079 4.197 4.120 -0.003 0.000 0.235 59 V C 2.651 178.761 176.094 0.028 0.000 1.087 59 V CA 1.339 63.642 62.300 0.006 0.000 1.117 59 V CB -0.326 31.497 31.823 0.001 0.000 0.820 59 V HN 0.709 nan 8.190 nan 0.000 0.490 60 S N -0.563 115.176 115.700 0.066 0.000 2.511 60 S HA 0.367 4.835 4.470 -0.003 0.000 0.214 60 S C 1.510 176.145 174.600 0.058 0.000 0.997 60 S CA 0.721 58.958 58.200 0.062 0.000 0.908 60 S CB 1.052 64.308 63.200 0.093 0.000 0.803 60 S HN 1.249 nan 8.310 nan 0.000 0.504 61 G N 1.132 109.970 108.800 0.063 0.000 2.141 61 G HA2 -0.188 3.771 3.960 -0.003 0.000 0.231 61 G HA3 -0.188 3.771 3.960 -0.003 0.000 0.231 61 G C -0.178 174.765 174.900 0.071 0.000 0.984 61 G CA 0.098 45.231 45.100 0.055 0.000 0.660 61 G HN 0.683 nan 8.290 nan 0.000 0.525 62 N N -1.030 117.726 118.700 0.093 0.000 3.020 62 N HA 0.726 5.465 4.740 -0.003 0.000 0.248 62 N C -0.592 174.982 175.510 0.107 0.000 1.480 62 N CA 0.271 53.378 53.050 0.094 0.000 0.874 62 N CB 1.501 40.034 38.487 0.077 0.000 1.433 62 N HN 0.987 nan 8.380 nan 0.000 0.530 63 C N -0.443 118.896 119.300 0.064 0.000 3.173 63 C HA 0.656 5.114 4.460 -0.003 0.000 0.310 63 C C -1.484 173.420 174.990 -0.143 0.000 1.306 63 C CA -1.193 57.800 59.018 -0.042 0.000 1.426 63 C CB 1.646 29.453 27.740 0.112 0.000 1.800 63 C HN 0.670 nan 8.230 nan 0.000 0.470 64 P HA -0.028 nan 4.420 nan 0.000 0.216 64 P C -0.064 177.196 177.300 -0.066 0.000 1.150 64 P CA 1.322 64.266 63.100 -0.260 0.000 0.837 64 P CB 0.209 31.660 31.700 -0.414 0.000 0.786 65 L N -0.008 121.213 121.223 -0.003 0.000 2.470 65 L HA 0.297 4.635 4.340 -0.003 0.000 0.268 65 L C -0.067 176.851 176.870 0.079 0.000 0.964 65 L CA -1.198 53.670 54.840 0.047 0.000 0.839 65 L CB 1.804 43.907 42.059 0.073 0.000 1.276 65 L HN -0.129 nan 8.230 nan 0.000 0.403 66 N N 1.899 120.578 118.700 -0.034 0.000 2.379 66 N HA 0.220 4.958 4.740 -0.003 0.000 0.260 66 N C 0.719 176.006 175.510 -0.372 0.000 1.254 66 N CA -0.772 52.138 53.050 -0.233 0.000 0.958 66 N CB 0.680 39.029 38.487 -0.230 0.000 1.208 66 N HN 0.529 nan 8.380 nan 0.000 0.532 67 L N -0.363 120.428 121.223 -0.720 0.000 2.051 67 L HA -0.212 4.126 4.340 -0.003 0.000 0.214 67 L C 1.140 177.859 176.870 -0.252 0.000 1.076 67 L CA 2.000 56.564 54.840 -0.461 0.000 0.758 67 L CB -0.815 40.953 42.059 -0.484 0.000 0.890 67 L HN 0.580 nan 8.230 nan 0.000 0.433 68 D N -0.680 119.576 120.400 -0.240 0.000 2.144 68 D HA -0.180 4.459 4.640 -0.003 0.000 0.200 68 D C 2.014 178.204 176.300 -0.183 0.000 0.978 68 D CA 1.462 55.351 54.000 -0.184 0.000 0.833 68 D CB -0.049 40.642 40.800 -0.181 0.000 0.961 68 D HN 0.572 nan 8.370 nan 0.000 0.470 69 E N 0.452 120.538 120.200 -0.191 0.000 2.150 69 E HA -0.083 4.266 4.350 -0.003 0.000 0.193 69 E C 2.324 178.826 176.600 -0.163 0.000 0.985 69 E CA 0.331 56.605 56.400 -0.210 0.000 0.814 69 E CB 0.205 29.824 29.700 -0.135 0.000 0.752 69 E HN 0.061 nan 8.360 nan 0.000 0.466 70 V N 1.619 121.478 119.914 -0.091 0.000 2.307 70 V HA -0.289 3.830 4.120 -0.003 0.000 0.245 70 V C 2.246 178.312 176.094 -0.047 0.000 1.045 70 V CA 1.886 64.166 62.300 -0.034 0.000 1.024 70 V CB -0.522 31.270 31.823 -0.052 0.000 0.651 70 V HN 0.262 nan 8.190 nan 0.000 0.449 71 Q N -0.726 119.029 119.800 -0.075 0.000 2.084 71 Q HA -0.272 4.066 4.340 -0.003 0.000 0.202 71 Q C 2.231 178.194 176.000 -0.063 0.000 0.978 71 Q CA 2.026 57.794 55.803 -0.059 0.000 0.844 71 Q CB -0.427 28.272 28.738 -0.064 0.000 0.898 71 Q HN 0.789 nan 8.270 nan 0.000 0.426 72 H N 0.396 119.316 119.070 -0.250 0.000 2.265 72 H HA -0.196 4.358 4.556 -0.003 0.000 0.293 72 H C 1.468 176.607 175.328 -0.316 0.000 1.089 72 H CA 2.022 57.860 56.048 -0.349 0.000 1.244 72 H CB -0.283 29.133 29.762 -0.577 0.000 1.355 72 H HN 0.171 nan 8.280 nan 0.000 0.485 73 F N -0.047 119.746 119.950 -0.262 0.000 2.259 73 F HA 0.007 4.533 4.527 -0.002 0.000 0.298 73 F C 2.395 178.064 175.800 -0.220 0.000 1.088 73 F CA 0.579 58.371 58.000 -0.348 0.000 1.358 73 F CB -0.477 38.337 39.000 -0.309 0.000 1.040 73 F HN 0.153 nan 8.300 nan 0.000 0.505 74 L N -1.020 120.218 121.223 0.025 0.000 2.551 74 L HA -0.095 4.243 4.340 -0.003 0.000 0.228 74 L C 1.868 178.731 176.870 -0.011 0.000 1.153 74 L CA 0.890 55.742 54.840 0.019 0.000 0.851 74 L CB -0.837 41.235 42.059 0.022 0.000 0.959 74 L HN 0.157 nan 8.230 nan 0.000 0.451 75 T N -0.521 114.003 114.554 -0.051 0.000 3.004 75 T HA 0.086 4.434 4.350 -0.003 0.000 0.243 75 T C 1.922 176.588 174.700 -0.056 0.000 1.020 75 T CA 0.496 62.569 62.100 -0.044 0.000 1.145 75 T CB 0.178 69.021 68.868 -0.041 0.000 0.876 75 T HN 0.131 nan 8.240 nan 0.000 0.449 76 L N 1.104 122.252 121.223 -0.125 0.000 2.131 76 L HA 0.120 4.459 4.340 -0.003 0.000 0.206 76 L C 1.025 177.811 176.870 -0.140 0.000 1.087 76 L CA 0.677 55.449 54.840 -0.113 0.000 0.767 76 L CB -0.120 41.829 42.059 -0.183 0.000 0.917 76 L HN 0.441 nan 8.230 nan 0.000 0.441 77 C N -4.240 114.941 119.300 -0.197 0.000 3.370 77 C HA 0.397 4.855 4.460 -0.003 0.000 0.190 77 C C -1.523 173.443 174.990 -0.040 0.000 1.647 77 C CA -1.464 57.443 59.018 -0.185 0.000 1.277 77 C CB -0.421 27.011 27.740 -0.513 0.000 2.037 77 C HN 0.043 nan 8.230 nan 0.000 0.537 78 P HA -0.203 nan 4.420 nan 0.000 0.218 78 P C 1.917 179.288 177.300 0.117 0.000 1.148 78 P CA 2.035 65.174 63.100 0.065 0.000 0.822 78 P CB 0.129 31.862 31.700 0.056 0.000 0.784 79 E N 0.325 120.594 120.200 0.115 0.000 2.401 79 E HA -0.150 4.198 4.350 -0.003 0.000 0.199 79 E C 1.147 177.900 176.600 0.255 0.000 1.023 79 E CA 0.990 57.502 56.400 0.187 0.000 0.859 79 E CB -1.004 28.763 29.700 0.111 0.000 0.780 79 E HN 0.338 nan 8.360 nan 0.000 0.523 80 L N 1.802 123.137 121.223 0.186 0.000 2.791 80 L HA 0.193 4.531 4.340 -0.003 0.000 0.239 80 L C 0.575 177.683 176.870 0.397 0.000 1.203 80 L CA -0.212 54.771 54.840 0.239 0.000 1.002 80 L CB 0.024 42.173 42.059 0.149 0.000 1.295 80 L HN 0.038 nan 8.230 nan 0.000 0.504 81 S N 0.002 115.912 115.700 0.350 0.000 2.600 81 S HA 0.810 5.279 4.470 -0.003 0.000 0.300 81 S C -0.973 173.824 174.600 0.328 0.000 1.087 81 S CA -0.719 57.687 58.200 0.342 0.000 0.965 81 S CB 3.007 66.332 63.200 0.208 0.000 1.089 81 S HN 0.042 nan 8.310 nan 0.000 0.496 82 L N 0.778 122.194 121.223 0.322 0.000 2.513 82 L HA 0.819 5.157 4.340 -0.003 0.000 0.261 82 L C -0.337 176.692 176.870 0.264 0.000 0.945 82 L CA 0.202 55.203 54.840 0.268 0.000 0.848 82 L CB 1.866 44.136 42.059 0.352 0.000 1.334 82 L HN 1.166 nan 8.230 nan 0.000 0.407 83 G N 2.134 111.090 108.800 0.261 0.000 2.620 83 G HA2 0.480 4.439 3.960 -0.003 0.000 0.301 83 G HA3 0.480 4.439 3.960 -0.003 0.000 0.301 83 G C -2.480 172.482 174.900 0.102 0.000 1.347 83 G CA -0.415 44.777 45.100 0.153 0.000 0.971 83 G HN 0.513 nan 8.290 nan 0.000 0.488 84 W N 2.941 124.044 121.300 -0.328 0.000 2.376 84 W HA 0.717 5.375 4.660 -0.003 0.000 0.312 84 W C -1.969 174.185 176.519 -0.608 0.000 1.060 84 W CA -2.231 54.859 57.345 -0.426 0.000 1.221 84 W CB 1.192 30.422 29.460 -0.384 0.000 1.281 84 W HN 0.245 nan 8.180 nan 0.000 0.456 85 F N 5.024 125.075 119.950 0.168 0.000 2.444 85 F HA 0.416 4.941 4.527 -0.003 0.000 0.342 85 F C -0.000 175.840 175.800 0.066 0.000 1.121 85 F CA -1.066 56.962 58.000 0.047 0.000 0.997 85 F CB 1.470 40.465 39.000 -0.007 0.000 1.130 85 F HN -0.192 nan 8.300 nan 0.000 0.454 86 V N 2.890 122.836 119.914 0.054 0.000 2.334 86 V HA 0.329 4.448 4.120 -0.003 0.000 0.281 86 V C -0.232 175.888 176.094 0.043 0.000 1.016 86 V CA -0.814 61.504 62.300 0.030 0.000 0.832 86 V CB 1.057 32.801 31.823 -0.132 0.000 0.999 86 V HN 0.782 nan 8.190 nan 0.000 0.439 87 E N 4.023 124.266 120.200 0.071 0.000 2.389 87 E HA -0.207 4.141 4.350 -0.003 0.000 0.243 87 E C 1.112 177.742 176.600 0.050 0.000 1.154 87 E CA 1.290 57.720 56.400 0.050 0.000 0.723 87 E CB -1.319 28.409 29.700 0.047 0.000 1.261 87 E HN 1.539 nan 8.360 nan 0.000 0.390 88 G N -0.386 108.459 108.800 0.076 0.000 2.160 88 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.251 88 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.251 88 G C -0.094 174.898 174.900 0.153 0.000 1.008 88 G CA 0.485 45.635 45.100 0.083 0.000 0.724 88 G HN 0.201 nan 8.290 nan 0.000 0.514 89 R N -0.852 119.743 120.500 0.158 0.000 2.575 89 R HA 0.514 4.852 4.340 -0.003 0.000 0.293 89 R C -0.323 175.945 176.300 -0.053 0.000 0.983 89 R CA -1.214 54.932 56.100 0.078 0.000 0.887 89 R CB 1.616 31.888 30.300 -0.047 0.000 1.184 89 R HN 0.273 nan 8.270 nan 0.000 0.445 90 L N 3.487 124.619 121.223 -0.151 0.000 2.455 90 L HA 0.034 4.373 4.340 -0.003 0.000 0.272 90 L C 0.913 177.523 176.870 -0.432 0.000 1.174 90 L CA 0.558 55.062 54.840 -0.561 0.000 0.869 90 L CB 0.931 42.731 42.059 -0.431 0.000 1.130 90 L HN 0.622 nan 8.230 nan 0.000 0.474 91 V N 1.749 121.347 119.914 -0.526 0.000 3.485 91 V HA 0.794 4.913 4.120 -0.003 0.000 0.280 91 V C 0.312 176.204 176.094 -0.336 0.000 1.495 91 V CA 0.439 62.372 62.300 -0.612 0.000 1.018 91 V CB -0.252 30.773 31.823 -1.331 0.000 0.818 91 V HN 0.968 nan 8.190 nan 0.000 0.436 92 A N 1.028 123.722 122.820 -0.211 0.000 2.589 92 A HA 0.886 5.205 4.320 -0.003 0.000 0.296 92 A C -1.267 176.345 177.584 0.047 0.000 1.062 92 A CA -0.310 51.669 52.037 -0.096 0.000 0.686 92 A CB 1.702 20.668 19.000 -0.057 0.000 1.282 92 A HN 1.477 nan 8.150 nan 0.000 0.404 93 F N -0.424 119.511 119.950 -0.025 0.000 2.693 93 F HA 0.865 5.390 4.527 -0.003 0.000 0.309 93 F C -1.729 174.066 175.800 -0.008 0.000 1.129 93 F CA -1.226 56.770 58.000 -0.007 0.000 0.948 93 F CB 0.977 39.963 39.000 -0.024 0.000 1.315 93 F HN 0.474 nan 8.300 nan 0.000 0.447 94 I N 3.359 124.033 120.570 0.173 0.000 2.582 94 I HA 0.524 4.692 4.170 -0.003 0.000 0.292 94 I C -1.148 175.054 176.117 0.141 0.000 1.066 94 I CA -0.807 60.468 61.300 -0.041 0.000 1.053 94 I CB 2.332 40.042 38.000 -0.484 0.000 1.241 94 I HN 0.592 nan 8.210 nan 0.000 0.421 95 I N 4.743 125.393 120.570 0.133 0.000 2.468 95 I HA 0.555 4.724 4.170 -0.003 0.000 0.285 95 I C 0.118 176.243 176.117 0.013 0.000 1.039 95 I CA -0.230 61.144 61.300 0.122 0.000 1.074 95 I CB 1.941 40.039 38.000 0.163 0.000 1.228 95 I HN 0.679 nan 8.210 nan 0.000 0.436 96 G N 3.472 112.287 108.800 0.025 0.000 3.015 96 G HA2 0.838 4.796 3.960 -0.003 0.000 0.281 96 G HA3 0.838 4.796 3.960 -0.003 0.000 0.281 96 G C -1.107 173.684 174.900 -0.181 0.000 1.386 96 G CA -0.463 44.645 45.100 0.014 0.000 0.959 96 G HN 0.608 nan 8.290 nan 0.000 0.522 97 S N -1.640 114.006 115.700 -0.090 0.000 2.643 97 S HA 0.670 5.139 4.470 -0.003 0.000 0.270 97 S C -1.162 173.601 174.600 0.272 0.000 1.166 97 S CA -0.854 57.321 58.200 -0.043 0.000 0.815 97 S CB 0.982 63.993 63.200 -0.314 0.000 1.139 97 S HN 0.610 nan 8.310 nan 0.000 0.472 98 L N 1.509 123.026 121.223 0.489 0.000 2.357 98 L HA 0.551 4.889 4.340 -0.003 0.000 0.273 98 L C -0.454 176.673 176.870 0.427 0.000 1.080 98 L CA -0.553 54.503 54.840 0.360 0.000 0.803 98 L CB 1.102 43.296 42.059 0.224 0.000 1.174 98 L HN 0.729 nan 8.230 nan 0.000 0.443 99 W N 3.552 124.908 121.300 0.092 0.000 2.819 99 W HA 0.229 4.887 4.660 -0.002 0.000 0.337 99 W C -0.724 175.782 176.519 -0.022 0.000 1.077 99 W CA -0.749 56.623 57.345 0.045 0.000 1.226 99 W CB 2.244 31.705 29.460 0.003 0.000 1.419 99 W HN 0.659 nan 8.180 nan 0.000 0.502 100 D N 1.620 121.522 120.400 -0.830 0.000 2.538 100 D HA 0.140 4.778 4.640 -0.003 0.000 0.231 100 D C -0.386 175.430 176.300 -0.806 0.000 1.229 100 D CA 0.070 53.659 54.000 -0.685 0.000 0.828 100 D CB 0.331 40.826 40.800 -0.508 0.000 1.035 100 D HN 0.408 nan 8.370 nan 0.000 0.495 101 E N 0.006 119.500 120.200 -1.176 0.000 2.336 101 E HA 0.160 4.508 4.350 -0.003 0.000 0.267 101 E C 0.324 176.791 176.600 -0.221 0.000 0.906 101 E CA -0.758 55.280 56.400 -0.603 0.000 0.781 101 E CB 2.456 31.863 29.700 -0.489 0.000 1.261 101 E HN -0.020 nan 8.360 nan 0.000 0.436 102 E N 1.411 121.565 120.200 -0.077 0.000 2.077 102 E HA -0.141 4.207 4.350 -0.003 0.000 0.193 102 E C -0.033 176.610 176.600 0.070 0.000 0.989 102 E CA 1.176 57.561 56.400 -0.026 0.000 0.800 102 E CB 0.409 30.114 29.700 0.009 0.000 0.746 102 E HN 0.262 nan 8.360 nan 0.000 0.452 103 R N 0.050 120.668 120.500 0.197 0.000 2.832 103 R HA 0.353 4.691 4.340 -0.003 0.000 0.271 103 R C -0.927 175.566 176.300 0.321 0.000 0.996 103 R CA -1.077 55.174 56.100 0.251 0.000 0.977 103 R CB 1.186 31.597 30.300 0.186 0.000 1.168 103 R HN 0.018 nan 8.270 nan 0.000 0.482 104 L N 1.529 122.799 121.223 0.079 0.000 2.380 104 L HA 0.249 4.587 4.340 -0.003 0.000 0.273 104 L C 0.554 177.335 176.870 -0.148 0.000 1.138 104 L CA 0.618 55.305 54.840 -0.254 0.000 0.832 104 L CB 1.177 42.996 42.059 -0.400 0.000 1.124 104 L HN 0.822 nan 8.230 nan 0.000 0.454 105 T N -0.211 114.193 114.554 -0.250 0.000 2.910 105 T HA 0.331 4.679 4.350 -0.003 0.000 0.287 105 T C 0.595 175.207 174.700 -0.147 0.000 1.050 105 T CA -0.582 61.465 62.100 -0.088 0.000 1.011 105 T CB 1.222 70.137 68.868 0.080 0.000 1.195 105 T HN 0.380 nan 8.240 nan 0.000 0.540 106 Q N 0.547 120.316 119.800 -0.052 0.000 2.096 106 Q HA -0.145 4.193 4.340 -0.003 0.000 0.204 106 Q C 2.138 178.115 176.000 -0.038 0.000 0.982 106 Q CA 2.566 58.346 55.803 -0.039 0.000 0.850 106 Q CB -0.422 28.317 28.738 0.001 0.000 0.901 106 Q HN 0.925 nan 8.270 nan 0.000 0.422 107 E N -0.888 119.307 120.200 -0.009 0.000 2.106 107 E HA -0.168 4.180 4.350 -0.003 0.000 0.192 107 E C 1.785 178.374 176.600 -0.017 0.000 0.984 107 E CA 1.362 57.782 56.400 0.033 0.000 0.806 107 E CB -0.493 29.279 29.700 0.119 0.000 0.750 107 E HN 0.350 nan 8.360 nan 0.000 0.458 108 S N 0.753 116.276 115.700 -0.294 0.000 2.440 108 S HA -0.169 4.299 4.470 -0.003 0.000 0.238 108 S C 1.928 176.482 174.600 -0.076 0.000 1.010 108 S CA 0.841 58.675 58.200 -0.609 0.000 0.972 108 S CB -0.415 61.685 63.200 -1.833 0.000 0.774 108 S HN 0.205 nan 8.310 nan 0.000 0.501 109 L N 1.676 122.891 121.223 -0.013 0.000 2.013 109 L HA 0.064 4.403 4.340 -0.003 0.000 0.212 109 L C 2.436 179.510 176.870 0.339 0.000 1.073 109 L CA 1.908 56.828 54.840 0.133 0.000 0.753 109 L CB -1.098 40.989 42.059 0.045 0.000 0.890 109 L HN 0.553 nan 8.230 nan 0.000 0.432 110 A N -2.135 120.844 122.820 0.265 0.000 2.574 110 A HA 0.435 4.754 4.320 -0.003 0.000 0.283 110 A C 0.250 178.069 177.584 0.391 0.000 1.270 110 A CA -0.329 51.877 52.037 0.283 0.000 0.945 110 A CB -0.146 18.883 19.000 0.048 0.000 1.127 110 A HN 0.208 nan 8.150 nan 0.000 0.522 111 L N -0.479 121.055 121.223 0.518 0.000 2.333 111 L HA 0.509 4.848 4.340 -0.003 0.000 0.269 111 L C -0.516 176.757 176.870 0.671 0.000 1.010 111 L CA -1.079 54.080 54.840 0.532 0.000 0.818 111 L CB 1.939 44.250 42.059 0.420 0.000 1.306 111 L HN 0.416 nan 8.230 nan 0.000 0.430 112 H N 2.571 121.911 119.070 0.450 0.000 2.727 112 H HA 0.405 4.959 4.556 -0.003 0.000 0.330 112 H C -1.137 174.339 175.328 0.246 0.000 0.986 112 H CA -0.710 55.542 56.048 0.340 0.000 1.251 112 H CB 0.937 30.862 29.762 0.272 0.000 1.493 112 H HN 0.258 nan 8.280 nan 0.000 0.515 113 R N 6.385 126.865 120.500 -0.033 0.000 2.280 113 R HA 0.180 4.518 4.340 -0.003 0.000 0.326 113 R C -2.102 173.982 176.300 -0.360 0.000 1.080 113 R CA -1.932 54.082 56.100 -0.142 0.000 1.002 113 R CB 0.783 31.055 30.300 -0.047 0.000 1.136 113 R HN 0.614 nan 8.270 nan 0.000 0.509 114 P HA -0.128 nan 4.420 nan 0.000 0.217 114 P C 0.888 178.075 177.300 -0.188 0.000 1.148 114 P CA 1.085 63.986 63.100 -0.332 0.000 0.828 114 P CB 0.351 31.937 31.700 -0.189 0.000 0.783 115 R N -0.965 119.416 120.500 -0.198 0.000 2.275 115 R HA 0.171 4.509 4.340 -0.003 0.000 0.199 115 R C 1.396 177.470 176.300 -0.376 0.000 0.989 115 R CA 0.323 56.287 56.100 -0.225 0.000 1.016 115 R CB -0.817 29.367 30.300 -0.194 0.000 0.918 115 R HN 0.186 nan 8.270 nan 0.000 0.473 116 G N -0.360 108.256 108.800 -0.307 0.000 2.664 116 G HA2 -0.018 3.940 3.960 -0.003 0.000 0.242 116 G HA3 -0.018 3.940 3.960 -0.003 0.000 0.242 116 G C -0.241 174.483 174.900 -0.292 0.000 1.225 116 G CA -0.289 44.617 45.100 -0.324 0.000 0.849 116 G HN 0.392 nan 8.290 nan 0.000 0.581 117 H N -1.044 117.997 119.070 -0.049 0.000 2.785 117 H HA 0.297 4.853 4.556 -0.001 0.000 0.268 117 H C 0.138 175.466 175.328 -0.000 0.000 1.153 117 H CA -0.229 55.804 56.048 -0.026 0.000 1.111 117 H CB 0.906 30.640 29.762 -0.046 0.000 1.633 117 H HN 0.303 nan 8.280 nan 0.000 0.576 118 S N 1.288 117.061 115.700 0.122 0.000 2.478 118 S HA 0.534 5.003 4.470 -0.003 0.000 0.312 118 S C -0.084 174.632 174.600 0.193 0.000 1.094 118 S CA -0.767 57.513 58.200 0.133 0.000 1.081 118 S CB 1.518 64.789 63.200 0.119 0.000 1.007 118 S HN 0.390 nan 8.310 nan 0.000 0.475 119 A N 2.996 125.925 122.820 0.181 0.000 2.437 119 A HA 0.244 4.562 4.320 -0.003 0.000 0.303 119 A C 0.003 177.751 177.584 0.273 0.000 1.324 119 A CA -0.243 51.930 52.037 0.227 0.000 0.983 119 A CB -0.528 18.596 19.000 0.207 0.000 1.142 119 A HN 0.977 nan 8.150 nan 0.000 0.541 120 H N 4.554 123.696 119.070 0.120 0.000 2.846 120 H HA 0.289 4.844 4.556 -0.002 0.000 0.278 120 H C -0.606 174.663 175.328 -0.097 0.000 1.117 120 H CA -0.896 55.130 56.048 -0.038 0.000 1.406 120 H CB 0.338 30.008 29.762 -0.154 0.000 1.445 120 H HN 0.485 nan 8.280 nan 0.000 0.469 121 L N 6.587 127.894 121.223 0.141 0.000 2.407 121 L HA 0.006 4.344 4.340 -0.003 0.000 0.282 121 L C 0.613 177.367 176.870 -0.194 0.000 1.110 121 L CA 0.124 54.935 54.840 -0.049 0.000 0.863 121 L CB 0.205 42.196 42.059 -0.114 0.000 1.207 121 L HN 0.870 nan 8.230 nan 0.000 0.454 122 H N 2.208 121.073 119.070 -0.342 0.000 2.436 122 H HA 0.247 4.802 4.556 -0.003 0.000 0.294 122 H C 0.675 175.880 175.328 -0.205 0.000 1.048 122 H CA 0.960 56.783 56.048 -0.375 0.000 1.353 122 H CB 0.507 30.014 29.762 -0.424 0.000 1.414 122 H HN 0.725 nan 8.280 nan 0.000 0.536 123 A N 0.245 123.068 122.820 0.004 0.000 2.566 123 A HA 0.530 4.848 4.320 -0.003 0.000 0.297 123 A C -2.019 175.570 177.584 0.008 0.000 1.059 123 A CA -0.635 51.431 52.037 0.049 0.000 0.691 123 A CB 1.271 20.382 19.000 0.185 0.000 1.282 123 A HN 0.109 nan 8.150 nan 0.000 0.401 124 L N 1.350 122.569 121.223 -0.007 0.000 2.438 124 L HA 0.953 5.291 4.340 -0.003 0.000 0.270 124 L C -0.427 176.290 176.870 -0.254 0.000 0.972 124 L CA 0.231 54.951 54.840 -0.199 0.000 0.831 124 L CB 1.522 43.537 42.059 -0.073 0.000 1.273 124 L HN 1.855 nan 8.230 nan 0.000 0.405 125 A N 3.867 126.302 122.820 -0.641 0.000 2.604 125 A HA 0.858 5.176 4.320 -0.003 0.000 0.295 125 A C -1.936 175.349 177.584 -0.498 0.000 1.067 125 A CA -0.547 51.162 52.037 -0.547 0.000 0.683 125 A CB 1.885 20.605 19.000 -0.467 0.000 1.281 125 A HN 0.598 nan 8.150 nan 0.000 0.407 126 V N 1.615 121.346 119.914 -0.305 0.000 2.588 126 V HA 0.353 4.471 4.120 -0.003 0.000 0.304 126 V C 0.101 176.140 176.094 -0.091 0.000 1.042 126 V CA -0.551 61.639 62.300 -0.182 0.000 0.877 126 V CB 1.618 33.352 31.823 -0.148 0.000 0.996 126 V HN 1.099 nan 8.190 nan 0.000 0.425 127 H N 3.380 122.387 119.070 -0.106 0.000 3.092 127 H HA -0.024 4.530 4.556 -0.003 0.000 0.332 127 H C 1.494 176.846 175.328 0.039 0.000 1.029 127 H CA 1.230 57.271 56.048 -0.011 0.000 1.376 127 H CB 0.605 30.376 29.762 0.015 0.000 1.329 127 H HN 0.625 nan 8.280 nan 0.000 0.598 128 R N 2.117 122.391 120.500 -0.378 0.000 2.117 128 R HA -0.155 4.184 4.340 -0.003 0.000 0.243 128 R C 1.236 177.520 176.300 -0.027 0.000 1.143 128 R CA 1.903 57.870 56.100 -0.220 0.000 0.968 128 R CB -0.131 29.982 30.300 -0.312 0.000 0.863 128 R HN 0.608 nan 8.270 nan 0.000 0.444 129 S N -0.461 115.379 115.700 0.232 0.000 2.603 129 S HA 0.065 4.533 4.470 -0.003 0.000 0.220 129 S C 0.034 174.457 174.600 -0.294 0.000 0.967 129 S CA 0.245 58.451 58.200 0.010 0.000 0.920 129 S CB 0.194 63.383 63.200 -0.019 0.000 0.773 129 S HN 0.274 nan 8.310 nan 0.000 0.529 130 F N 1.201 121.154 119.950 0.006 0.000 2.775 130 F HA 0.372 4.897 4.527 -0.003 0.000 0.313 130 F C 0.902 176.624 175.800 -0.129 0.000 1.121 130 F CA -0.781 57.159 58.000 -0.100 0.000 1.206 130 F CB 0.277 39.169 39.000 -0.180 0.000 1.052 130 F HN -0.146 nan 8.300 nan 0.000 0.524 131 R N 0.081 120.590 120.500 0.015 0.000 2.580 131 R HA 0.232 4.570 4.340 -0.003 0.000 0.267 131 R C 0.510 176.781 176.300 -0.048 0.000 1.125 131 R CA -0.490 55.584 56.100 -0.042 0.000 1.188 131 R CB 0.165 30.412 30.300 -0.088 0.000 1.155 131 R HN 0.066 nan 8.270 nan 0.000 0.586 132 Q N 0.233 120.003 119.800 -0.050 0.000 2.461 132 Q HA -0.237 4.102 4.340 -0.003 0.000 0.273 132 Q C -0.414 175.585 176.000 -0.001 0.000 1.163 132 Q CA 1.246 57.032 55.803 -0.028 0.000 0.929 132 Q CB -1.125 27.588 28.738 -0.042 0.000 1.334 132 Q HN 0.698 nan 8.270 nan 0.000 0.499 133 Q N -1.693 118.115 119.800 0.013 0.000 2.112 133 Q HA 0.329 4.668 4.340 -0.003 0.000 0.222 133 Q C 1.114 177.163 176.000 0.081 0.000 0.798 133 Q CA 0.328 56.150 55.803 0.032 0.000 1.060 133 Q CB 1.230 29.972 28.738 0.006 0.000 1.184 133 Q HN 0.515 nan 8.270 nan 0.000 0.475 134 G N 1.826 110.693 108.800 0.112 0.000 2.234 134 G HA2 -0.370 3.588 3.960 -0.003 0.000 0.260 134 G HA3 -0.370 3.588 3.960 -0.003 0.000 0.260 134 G C 1.021 176.075 174.900 0.258 0.000 0.987 134 G CA 0.749 45.967 45.100 0.197 0.000 0.625 134 G HN 0.296 nan 8.290 nan 0.000 0.532 135 K N 0.297 120.790 120.400 0.155 0.000 2.074 135 K HA -0.070 4.248 4.320 -0.003 0.000 0.209 135 K C 2.762 179.547 176.600 0.309 0.000 1.048 135 K CA 1.514 57.902 56.287 0.168 0.000 0.926 135 K CB -0.484 31.820 32.500 -0.327 0.000 0.713 135 K HN 0.444 nan 8.250 nan 0.000 0.444 136 G N 0.689 109.599 108.800 0.184 0.000 2.422 136 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.218 136 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.218 136 G C 1.513 176.609 174.900 0.326 0.000 1.146 136 G CA 0.826 46.035 45.100 0.181 0.000 0.769 136 G HN 0.194 nan 8.290 nan 0.000 0.547 137 S N -0.073 115.907 115.700 0.467 0.000 2.387 137 S HA -0.048 4.420 4.470 -0.003 0.000 0.226 137 S C 2.472 177.457 174.600 0.642 0.000 1.026 137 S CA 0.871 59.464 58.200 0.654 0.000 0.972 137 S CB -0.115 63.471 63.200 0.643 0.000 0.814 137 S HN 0.172 nan 8.310 nan 0.000 0.477 138 V N 1.852 122.094 119.914 0.546 0.000 2.295 138 V HA -0.132 3.987 4.120 -0.003 0.000 0.246 138 V C 2.249 178.622 176.094 0.465 0.000 1.049 138 V CA 1.503 64.113 62.300 0.517 0.000 1.024 138 V CB -0.582 31.581 31.823 0.568 0.000 0.648 138 V HN 0.342 nan 8.190 nan 0.000 0.447 139 L N -0.543 120.981 121.223 0.502 0.000 2.046 139 L HA -0.150 4.189 4.340 -0.003 0.000 0.208 139 L C 2.215 179.266 176.870 0.302 0.000 1.077 139 L CA 1.824 56.916 54.840 0.421 0.000 0.747 139 L CB -0.506 41.795 42.059 0.404 0.000 0.896 139 L HN 0.306 nan 8.230 nan 0.000 0.432 140 L N -1.521 119.827 121.223 0.208 0.000 2.046 140 L HA -0.193 4.145 4.340 -0.003 0.000 0.208 140 L C 2.093 179.035 176.870 0.120 0.000 1.077 140 L CA 1.891 56.749 54.840 0.032 0.000 0.747 140 L CB -0.951 40.860 42.059 -0.413 0.000 0.896 140 L HN 0.353 nan 8.230 nan 0.000 0.432 141 W N 0.080 121.543 121.300 0.271 0.000 2.358 141 W HA -0.174 4.483 4.660 -0.005 0.000 0.303 141 W C 2.940 179.399 176.519 -0.100 0.000 1.208 141 W CA 1.531 58.941 57.345 0.109 0.000 1.274 141 W CB -0.137 29.416 29.460 0.154 0.000 1.138 141 W HN 0.104 nan 8.180 nan 0.000 0.515 142 R N -0.757 119.924 120.500 0.301 0.000 2.120 142 R HA -0.243 4.095 4.340 -0.003 0.000 0.234 142 R C 2.155 178.591 176.300 0.227 0.000 1.123 142 R CA 1.742 57.964 56.100 0.204 0.000 0.975 142 R CB -0.909 29.424 30.300 0.054 0.000 0.866 142 R HN 0.293 nan 8.270 nan 0.000 0.446 143 Y N 0.735 121.116 120.300 0.134 0.000 2.200 143 Y HA -0.120 4.429 4.550 -0.003 0.000 0.290 143 Y C 1.757 177.754 175.900 0.163 0.000 1.137 143 Y CA 1.632 59.830 58.100 0.165 0.000 1.163 143 Y CB -0.107 38.431 38.460 0.131 0.000 0.988 143 Y HN 0.022 nan 8.280 nan 0.000 0.518 144 L N -0.754 120.572 121.223 0.172 0.000 2.079 144 L HA -0.291 4.047 4.340 -0.003 0.000 0.210 144 L C 2.250 179.155 176.870 0.057 0.000 1.081 144 L CA 1.929 56.805 54.840 0.060 0.000 0.752 144 L CB -0.647 41.404 42.059 -0.014 0.000 0.896 144 L HN 0.378 nan 8.230 nan 0.000 0.433 145 H N -2.837 116.339 119.070 0.176 0.000 2.395 145 H HA -0.178 4.376 4.556 -0.003 0.000 0.299 145 H C 2.258 177.618 175.328 0.052 0.000 1.070 145 H CA 1.102 57.222 56.048 0.120 0.000 1.356 145 H CB 0.071 29.919 29.762 0.143 0.000 1.401 145 H HN 0.346 nan 8.280 nan 0.000 0.524 146 H N 1.102 120.210 119.070 0.064 0.000 2.290 146 H HA -0.136 4.419 4.556 -0.002 0.000 0.298 146 H C 2.223 177.486 175.328 -0.109 0.000 1.087 146 H CA 2.294 58.321 56.048 -0.036 0.000 1.291 146 H CB -0.346 29.368 29.762 -0.079 0.000 1.369 146 H HN 0.225 nan 8.280 nan 0.000 0.492 147 V N -1.693 118.011 119.914 -0.350 0.000 2.719 147 V HA 0.102 4.221 4.120 -0.003 0.000 0.252 147 V C 2.447 178.440 176.094 -0.168 0.000 1.065 147 V CA 1.476 63.565 62.300 -0.351 0.000 1.086 147 V CB -1.097 30.519 31.823 -0.345 0.000 0.700 147 V HN 0.513 nan 8.190 nan 0.000 0.467 148 G N -0.154 108.597 108.800 -0.080 0.000 2.534 148 G HA2 0.045 4.003 3.960 -0.003 0.000 0.217 148 G HA3 0.045 4.003 3.960 -0.003 0.000 0.217 148 G C 1.556 176.440 174.900 -0.027 0.000 1.128 148 G CA 0.831 45.923 45.100 -0.012 0.000 0.784 148 G HN 0.813 nan 8.290 nan 0.000 0.542 149 A N -0.036 122.745 122.820 -0.065 0.000 2.016 149 A HA 0.174 4.492 4.320 -0.003 0.000 0.217 149 A C 1.475 179.012 177.584 -0.078 0.000 1.162 149 A CA 0.198 52.197 52.037 -0.063 0.000 0.662 149 A CB -0.077 18.878 19.000 -0.074 0.000 0.812 149 A HN 0.451 nan 8.150 nan 0.000 0.450 150 Q N 0.152 119.884 119.800 -0.113 0.000 2.289 150 Q HA 0.134 4.472 4.340 -0.003 0.000 0.273 150 Q C -1.718 174.260 176.000 -0.036 0.000 1.029 150 Q CA -1.702 54.053 55.803 -0.080 0.000 0.896 150 Q CB 0.371 29.050 28.738 -0.097 0.000 1.182 150 Q HN 0.180 nan 8.270 nan 0.000 0.385 151 P HA -0.346 nan 4.420 nan 0.000 0.218 151 P C 0.954 178.255 177.300 0.003 0.000 1.165 151 P CA 2.267 65.361 63.100 -0.010 0.000 0.922 151 P CB 0.150 31.851 31.700 0.002 0.000 0.794 152 A N -0.942 121.911 122.820 0.054 0.000 1.902 152 A HA -0.089 4.229 4.320 -0.003 0.000 0.217 152 A C 1.024 178.690 177.584 0.135 0.000 1.181 152 A CA 1.047 53.181 52.037 0.161 0.000 0.623 152 A CB -1.485 17.629 19.000 0.190 0.000 0.818 152 A HN 0.088 nan 8.150 nan 0.000 0.443 153 V N 1.190 121.146 119.914 0.070 0.000 2.420 153 V HA 0.002 4.120 4.120 -0.003 0.000 0.274 153 V C 1.211 177.310 176.094 0.009 0.000 1.003 153 V CA 0.730 63.061 62.300 0.051 0.000 1.092 153 V CB -0.422 31.412 31.823 0.018 0.000 1.002 153 V HN 0.523 nan 8.190 nan 0.000 0.473 154 R N 3.151 123.656 120.500 0.009 0.000 2.316 154 R HA 0.331 4.669 4.340 -0.003 0.000 0.201 154 R C 0.903 177.193 176.300 -0.016 0.000 0.888 154 R CA -0.110 55.970 56.100 -0.033 0.000 1.041 154 R CB 0.851 31.098 30.300 -0.089 0.000 1.115 154 R HN 0.628 nan 8.270 nan 0.000 0.559 155 R N 0.220 120.725 120.500 0.009 0.000 2.764 155 R HA 0.647 4.985 4.340 -0.003 0.000 0.270 155 R C -2.015 174.307 176.300 0.038 0.000 1.014 155 R CA -0.588 55.510 56.100 -0.003 0.000 0.904 155 R CB 2.109 32.395 30.300 -0.023 0.000 1.236 155 R HN 0.061 nan 8.270 nan 0.000 0.466 156 A N 1.984 124.825 122.820 0.036 0.000 2.371 156 A HA 0.671 4.989 4.320 -0.003 0.000 0.311 156 A C -1.045 176.703 177.584 0.273 0.000 1.068 156 A CA -0.571 51.558 52.037 0.153 0.000 0.744 156 A CB 1.599 20.693 19.000 0.157 0.000 1.239 156 A HN 0.614 nan 8.150 nan 0.000 0.435 157 V N 0.275 120.357 119.914 0.281 0.000 3.007 157 V HA 0.959 5.077 4.120 -0.003 0.000 0.311 157 V C -0.883 175.256 176.094 0.074 0.000 1.120 157 V CA -0.788 61.661 62.300 0.249 0.000 0.980 157 V CB 1.125 32.991 31.823 0.072 0.000 1.033 157 V HN 1.926 nan 8.190 nan 0.000 0.429 158 L N 1.171 122.349 121.223 -0.075 0.000 2.838 158 L HA 0.872 5.211 4.340 -0.003 0.000 0.266 158 L C -0.816 175.861 176.870 -0.321 0.000 1.040 158 L CA -0.942 53.731 54.840 -0.279 0.000 0.906 158 L CB 2.056 43.796 42.059 -0.530 0.000 1.501 158 L HN 1.171 nan 8.230 nan 0.000 0.407 159 M N 1.181 120.575 119.600 -0.343 0.000 2.530 159 M HA 0.944 5.422 4.480 -0.003 0.000 0.307 159 M C -0.892 175.276 176.300 -0.221 0.000 1.161 159 M CA -0.380 54.757 55.300 -0.271 0.000 0.903 159 M CB 2.152 34.556 32.600 -0.326 0.000 1.711 159 M HN 1.143 nan 8.290 nan 0.000 0.451 160 C N -0.338 118.967 119.300 0.008 0.000 3.239 160 C HA 0.626 5.085 4.460 -0.003 0.000 0.317 160 C C -0.567 174.609 174.990 0.310 0.000 1.310 160 C CA -0.787 58.346 59.018 0.192 0.000 1.371 160 C CB 1.737 29.557 27.740 0.133 0.000 1.714 160 C HN 1.057 nan 8.230 nan 0.000 0.473 161 E N 1.151 121.527 120.200 0.293 0.000 2.398 161 E HA 0.084 4.433 4.350 -0.003 0.000 0.263 161 E C 0.283 176.939 176.600 0.093 0.000 1.046 161 E CA -0.045 56.418 56.400 0.105 0.000 0.908 161 E CB 0.708 30.433 29.700 0.042 0.000 0.963 161 E HN 0.603 nan 8.360 nan 0.000 0.431 162 D N 2.159 122.583 120.400 0.040 0.000 2.220 162 D HA -0.236 4.402 4.640 -0.003 0.000 0.198 162 D C 1.606 177.941 176.300 0.059 0.000 1.001 162 D CA 1.576 55.604 54.000 0.047 0.000 0.875 162 D CB -0.222 40.588 40.800 0.015 0.000 0.921 162 D HN 0.548 nan 8.370 nan 0.000 0.454 163 A N -0.251 122.595 122.820 0.044 0.000 2.067 163 A HA -0.026 4.292 4.320 -0.003 0.000 0.219 163 A C 2.059 179.676 177.584 0.056 0.000 1.158 163 A CA 0.643 52.701 52.037 0.034 0.000 0.661 163 A CB -0.338 18.663 19.000 0.003 0.000 0.801 163 A HN 0.268 nan 8.150 nan 0.000 0.452 164 L N -0.749 120.538 121.223 0.107 0.000 2.640 164 L HA 0.054 4.393 4.340 -0.003 0.000 0.230 164 L C 1.812 178.863 176.870 0.301 0.000 1.123 164 L CA -0.176 54.755 54.840 0.152 0.000 0.900 164 L CB 0.362 42.534 42.059 0.188 0.000 1.146 164 L HN 0.167 nan 8.230 nan 0.000 0.484 165 V N 1.266 121.326 119.914 0.243 0.000 2.287 165 V HA -0.170 3.948 4.120 -0.003 0.000 0.248 165 V C -0.130 176.097 176.094 0.222 0.000 1.053 165 V CA 2.054 64.501 62.300 0.245 0.000 1.027 165 V CB -1.558 30.351 31.823 0.144 0.000 0.646 165 V HN 0.388 nan 8.190 nan 0.000 0.447 166 P HA -0.203 nan 4.420 nan 0.000 0.218 166 P C 1.767 179.156 177.300 0.149 0.000 1.149 166 P CA 1.520 64.697 63.100 0.129 0.000 0.817 166 P CB -0.147 31.611 31.700 0.096 0.000 0.785 167 F N 0.858 120.810 119.950 0.003 0.000 2.046 167 F HA -0.177 4.349 4.527 -0.002 0.000 0.297 167 F C 2.098 177.934 175.800 0.059 0.000 1.123 167 F CA 1.654 59.617 58.000 -0.063 0.000 1.199 167 F CB -1.223 37.594 39.000 -0.306 0.000 0.972 167 F HN -0.289 nan 8.300 nan 0.000 0.474 168 F N 0.661 120.686 119.950 0.125 0.000 2.365 168 F HA -0.163 4.362 4.527 -0.003 0.000 0.300 168 F C 2.418 178.356 175.800 0.231 0.000 1.090 168 F CA 1.186 59.212 58.000 0.043 0.000 1.408 168 F CB -0.737 38.163 39.000 -0.166 0.000 1.060 168 F HN 0.091 nan 8.300 nan 0.000 0.534 169 Q N 0.085 120.047 119.800 0.270 0.000 2.291 169 Q HA -0.150 4.189 4.340 -0.003 0.000 0.206 169 Q C 1.959 178.002 176.000 0.071 0.000 0.976 169 Q CA 0.881 56.772 55.803 0.148 0.000 0.875 169 Q CB -0.225 28.545 28.738 0.054 0.000 0.927 169 Q HN 0.458 nan 8.270 nan 0.000 0.450 170 R N -0.440 120.061 120.500 0.001 0.000 2.237 170 R HA -0.070 4.269 4.340 -0.003 0.000 0.219 170 R C 0.807 176.920 176.300 -0.312 0.000 1.080 170 R CA 0.816 56.794 56.100 -0.203 0.000 0.995 170 R CB 0.064 30.099 30.300 -0.442 0.000 0.875 170 R HN 0.236 nan 8.270 nan 0.000 0.462 171 F N -1.141 118.745 119.950 -0.108 0.000 2.664 171 F HA 0.319 4.844 4.527 -0.003 0.000 0.303 171 F C 1.541 177.215 175.800 -0.210 0.000 1.092 171 F CA 0.257 58.029 58.000 -0.381 0.000 1.305 171 F CB 1.193 39.893 39.000 -0.500 0.000 1.054 171 F HN 0.128 nan 8.300 nan 0.000 0.565 172 G N -0.103 108.753 108.800 0.095 0.000 2.232 172 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.226 172 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.226 172 G C 0.251 175.181 174.900 0.049 0.000 0.996 172 G CA -0.711 44.419 45.100 0.050 0.000 0.626 172 G HN 0.127 nan 8.290 nan 0.000 0.509 173 F N 1.794 121.815 119.950 0.119 0.000 2.563 173 F HA 0.532 5.059 4.527 -0.001 0.000 0.363 173 F C 1.124 176.960 175.800 0.061 0.000 1.123 173 F CA 0.424 58.516 58.000 0.153 0.000 1.307 173 F CB 0.483 39.555 39.000 0.119 0.000 1.115 173 F HN 0.138 nan 8.300 nan 0.000 0.592 174 H N 2.694 121.903 119.070 0.232 0.000 2.489 174 H HA 0.321 4.876 4.556 -0.002 0.000 0.343 174 H C -2.331 173.046 175.328 0.081 0.000 1.086 174 H CA -2.259 53.870 56.048 0.134 0.000 1.198 174 H CB 1.089 30.903 29.762 0.088 0.000 1.490 174 H HN 0.258 nan 8.280 nan 0.000 0.504 175 P HA 0.110 nan 4.420 nan 0.000 0.268 175 P C -0.549 176.748 177.300 -0.004 0.000 1.204 175 P CA -0.184 62.948 63.100 0.054 0.000 0.768 175 P CB 0.883 32.618 31.700 0.057 0.000 0.842 176 A N 2.956 125.706 122.820 -0.117 0.000 2.956 176 A HA 0.599 4.917 4.320 -0.003 0.000 0.294 176 A C 0.771 178.300 177.584 -0.092 0.000 0.993 176 A CA -0.007 51.929 52.037 -0.168 0.000 1.032 176 A CB -0.723 17.961 19.000 -0.527 0.000 1.129 176 A HN 0.828 nan 8.150 nan 0.000 0.505 177 G N 0.668 109.447 108.800 -0.034 0.000 2.860 177 G HA2 -0.093 3.866 3.960 -0.003 0.000 0.553 177 G HA3 -0.093 3.866 3.960 -0.003 0.000 0.553 177 G C -2.872 172.026 174.900 -0.003 0.000 1.439 177 G CA -0.635 44.461 45.100 -0.008 0.000 0.879 177 G HN 0.361 nan 8.290 nan 0.000 0.545 178 P HA 0.312 nan 4.420 nan 0.000 0.262 178 P C 0.655 177.975 177.300 0.033 0.000 1.182 178 P CA -0.063 63.053 63.100 0.028 0.000 0.761 178 P CB 0.653 32.369 31.700 0.026 0.000 0.795 179 C N 3.600 122.934 119.300 0.057 0.000 2.605 179 C HA 0.417 4.875 4.460 -0.003 0.000 0.404 179 C C 1.978 177.001 174.990 0.055 0.000 1.284 179 C CA 0.333 59.377 59.018 0.043 0.000 2.199 179 C CB -0.628 27.138 27.740 0.043 0.000 2.647 179 C HN 0.762 nan 8.230 nan 0.000 0.604 180 A N 4.983 127.821 122.820 0.030 0.000 2.014 180 A HA 0.123 4.441 4.320 -0.003 0.000 0.218 180 A C 0.982 178.589 177.584 0.038 0.000 1.163 180 A CA 0.679 52.737 52.037 0.034 0.000 0.652 180 A CB -0.480 18.537 19.000 0.030 0.000 0.808 180 A HN 0.863 nan 8.150 nan 0.000 0.449 181 I N 1.132 121.714 120.570 0.019 0.000 2.710 181 I HA 0.067 4.235 4.170 -0.003 0.000 0.286 181 I C -0.476 175.717 176.117 0.127 0.000 1.181 181 I CA 0.010 61.322 61.300 0.019 0.000 1.430 181 I CB 0.914 38.860 38.000 -0.090 0.000 1.367 181 I HN -0.065 nan 8.210 nan 0.000 0.577 182 V N 7.152 127.129 119.914 0.104 0.000 2.547 182 V HA 0.470 4.588 4.120 -0.003 0.000 0.299 182 V C -0.079 176.110 176.094 0.158 0.000 1.040 182 V CA -0.587 61.794 62.300 0.136 0.000 0.913 182 V CB 1.945 33.812 31.823 0.073 0.000 0.992 182 V HN 0.446 nan 8.190 nan 0.000 0.449 183 V N 3.848 123.888 119.914 0.210 0.000 2.675 183 V HA 0.678 4.796 4.120 -0.003 0.000 0.266 183 V C 0.623 176.788 176.094 0.118 0.000 0.974 183 V CA 0.360 62.773 62.300 0.187 0.000 0.890 183 V CB 0.585 32.600 31.823 0.319 0.000 1.055 183 V HN 1.378 nan 8.190 nan 0.000 0.477 184 G N 4.685 113.526 108.800 0.068 0.000 2.574 184 G HA2 -0.286 3.673 3.960 -0.003 0.000 0.286 184 G HA3 -0.286 3.673 3.960 -0.003 0.000 0.286 184 G C 0.941 175.850 174.900 0.015 0.000 1.212 184 G CA 0.782 45.905 45.100 0.038 0.000 0.979 184 G HN 1.626 nan 8.290 nan 0.000 0.557 185 S N -0.028 115.667 115.700 -0.008 0.000 2.577 185 S HA 0.528 4.996 4.470 -0.003 0.000 0.219 185 S C 0.949 175.498 174.600 -0.085 0.000 0.962 185 S CA 0.236 58.416 58.200 -0.034 0.000 0.921 185 S CB -0.013 63.169 63.200 -0.029 0.000 0.789 185 S HN 0.659 nan 8.310 nan 0.000 0.497 186 L N 2.985 124.138 121.223 -0.118 0.000 2.371 186 L HA 0.463 4.801 4.340 -0.003 0.000 0.272 186 L C 0.602 177.194 176.870 -0.464 0.000 1.124 186 L CA -0.352 54.300 54.840 -0.313 0.000 0.816 186 L CB 1.051 42.898 42.059 -0.353 0.000 1.129 186 L HN 0.276 nan 8.230 nan 0.000 0.448 187 T N -1.038 113.157 114.554 -0.599 0.000 2.908 187 T HA 0.768 5.116 4.350 -0.003 0.000 0.290 187 T C -0.675 173.592 174.700 -0.722 0.000 1.034 187 T CA -0.639 61.191 62.100 -0.450 0.000 1.010 187 T CB 1.654 70.415 68.868 -0.178 0.000 1.068 187 T HN 0.205 nan 8.240 nan 0.000 0.481 188 F N -0.559 119.382 119.950 -0.016 0.000 2.629 188 F HA 0.647 5.172 4.527 -0.003 0.000 0.316 188 F C 0.347 176.129 175.800 -0.031 0.000 1.081 188 F CA -1.057 56.929 58.000 -0.023 0.000 0.954 188 F CB 2.135 41.111 39.000 -0.040 0.000 1.337 188 F HN 0.549 nan 8.300 nan 0.000 0.474 189 T N 0.478 115.135 114.554 0.171 0.000 2.794 189 T HA 0.290 4.639 4.350 -0.003 0.000 0.280 189 T C -0.637 174.073 174.700 0.017 0.000 0.987 189 T CA -0.638 61.504 62.100 0.069 0.000 0.993 189 T CB 1.368 70.267 68.868 0.051 0.000 0.939 189 T HN 0.565 nan 8.240 nan 0.000 0.449 190 E N 2.838 123.017 120.200 -0.036 0.000 2.313 190 E HA 0.502 4.850 4.350 -0.003 0.000 0.272 190 E C -0.864 175.635 176.600 -0.168 0.000 1.038 190 E CA -0.428 55.908 56.400 -0.107 0.000 0.863 190 E CB 0.667 30.306 29.700 -0.101 0.000 1.060 190 E HN 0.501 nan 8.360 nan 0.000 0.402 191 M N 3.150 122.660 119.600 -0.151 0.000 2.326 191 M HA 0.304 4.783 4.480 -0.003 0.000 0.292 191 M C -1.471 175.011 176.300 0.304 0.000 1.081 191 M CA -0.843 54.434 55.300 -0.037 0.000 0.919 191 M CB 1.994 34.562 32.600 -0.055 0.000 1.634 191 M HN 0.483 nan 8.290 nan 0.000 0.451 192 H N 0.696 119.948 119.070 0.303 0.000 2.495 192 H HA 0.565 5.119 4.556 -0.003 0.000 0.348 192 H C -1.089 174.331 175.328 0.153 0.000 1.113 192 H CA -1.266 54.925 56.048 0.239 0.000 1.195 192 H CB 2.050 31.877 29.762 0.109 0.000 1.521 192 H HN 0.768 nan 8.280 nan 0.000 0.509 193 C N 2.840 122.133 119.300 -0.011 0.000 2.431 193 C HA 0.537 4.995 4.460 -0.003 0.000 0.321 193 C C 0.479 175.362 174.990 -0.178 0.000 1.202 193 C CA -0.430 58.373 59.018 -0.358 0.000 1.398 193 C CB 0.395 27.292 27.740 -1.405 0.000 2.047 193 C HN 0.864 nan 8.230 nan 0.000 0.465 194 S N 4.779 120.424 115.700 -0.092 0.000 2.565 194 S HA 0.705 5.173 4.470 -0.003 0.000 0.276 194 S C -0.386 174.186 174.600 -0.047 0.000 1.326 194 S CA -0.214 57.952 58.200 -0.056 0.000 1.045 194 S CB 0.261 63.437 63.200 -0.040 0.000 0.918 194 S HN 0.720 nan 8.310 nan 0.000 0.505 195 L N 0.000 121.207 121.223 -0.027 0.000 2.949 195 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 195 L CA 0.000 54.841 54.840 0.002 0.000 0.813 195 L CB 0.000 42.061 42.059 0.003 0.000 0.961 195 L HN 0.000 nan 8.230 nan 0.000 0.502