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 2euw_1_A DATA FIRST_RESID 33 DATA SEQUENCE VILTQLNEDG TTSNYFDKRK LKIAPRSTLQ FKVGPPFELV RDYCPVVESH DATA SEQUENCE TGRTLDLRII PRIDRGFDHI DEEWVGYKRN YFTLVSTFET ANCDLDTFLK DATA SEQUENCE SSFDLLVXXX XXXGRLRVQY FAIKIKAKND DDDTEINLVQ HTAKRDKGPQ DATA SEQUENCE FCPSVCPLVP SPLPKHQTIR EASNVRNITK MKKYDSTFYL HRDHVNYEEY DATA SEQUENCE GVDSLLFSYP EDSIQKVARY ERVQFASSIS VKKPSQQNKH FSLHVILGAV DATA SEQUENCE VDPDXXXXXX XGIPYDELAL KNGSKGMFVY LQEMKTPPLI IRGRSPSNYA DATA SEQUENCE SSQ 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 33 V HA 0.000 nan 4.120 nan 0.000 0.244 33 V C 0.000 176.151 176.094 0.094 0.000 1.182 33 V CA 0.000 62.331 62.300 0.052 0.000 1.235 33 V CB 0.000 31.837 31.823 0.024 0.000 1.184 34 I N 1.771 122.387 120.570 0.077 0.000 2.406 34 I HA 0.553 4.724 4.170 0.000 0.000 0.290 34 I C -1.129 175.048 176.117 0.100 0.000 0.999 34 I CA -0.493 60.877 61.300 0.117 0.000 1.124 34 I CB 2.109 40.147 38.000 0.062 0.000 1.289 34 I HN 0.083 nan 8.210 nan 0.000 0.441 35 L N 5.776 127.082 121.223 0.139 0.000 2.296 35 L HA 0.503 4.844 4.340 0.000 0.000 0.286 35 L C -0.277 176.663 176.870 0.116 0.000 1.023 35 L CA 0.076 54.992 54.840 0.126 0.000 0.812 35 L CB 1.810 43.956 42.059 0.145 0.000 1.223 35 L HN 0.540 nan 8.230 nan 0.000 0.421 36 T N 3.325 117.923 114.554 0.074 0.000 2.807 36 T HA 0.508 4.858 4.350 0.000 0.000 0.279 36 T C -0.764 173.967 174.700 0.052 0.000 0.993 36 T CA -0.665 61.449 62.100 0.023 0.000 0.970 36 T CB 1.406 70.285 68.868 0.018 0.000 0.950 36 T HN 0.324 nan 8.240 nan 0.000 0.441 37 Q N 2.005 121.821 119.800 0.026 0.000 2.353 37 Q HA 0.451 4.791 4.340 0.000 0.000 0.268 37 Q C -0.965 175.058 176.000 0.038 0.000 1.045 37 Q CA -0.976 54.876 55.803 0.081 0.000 0.811 37 Q CB 2.784 31.641 28.738 0.199 0.000 1.305 37 Q HN 0.490 nan 8.270 nan 0.000 0.447 38 L N 3.369 124.621 121.223 0.049 0.000 2.319 38 L HA 0.220 4.561 4.340 0.000 0.000 0.280 38 L C -0.082 176.812 176.870 0.041 0.000 1.099 38 L CA 0.156 55.019 54.840 0.038 0.000 0.828 38 L CB 0.259 42.341 42.059 0.039 0.000 1.150 38 L HN 0.432 nan 8.230 nan 0.000 0.442 39 N N 2.978 121.695 118.700 0.028 0.000 2.379 39 N HA 0.110 4.850 4.740 0.000 0.000 0.260 39 N C 0.797 176.330 175.510 0.039 0.000 1.254 39 N CA -0.525 52.540 53.050 0.024 0.000 0.958 39 N CB 0.530 39.013 38.487 -0.007 0.000 1.208 39 N HN 0.512 nan 8.380 nan 0.000 0.532 40 E N 0.380 120.606 120.200 0.042 0.000 2.153 40 E HA -0.158 4.192 4.350 0.000 0.000 0.194 40 E C 0.402 177.027 176.600 0.041 0.000 0.988 40 E CA 1.087 57.511 56.400 0.040 0.000 0.811 40 E CB -0.127 29.596 29.700 0.039 0.000 0.746 40 E HN 0.605 nan 8.360 nan 0.000 0.466 41 D N -1.201 119.231 120.400 0.053 0.000 2.328 41 D HA 0.079 4.719 4.640 0.000 0.000 0.221 41 D C 1.245 177.575 176.300 0.050 0.000 1.072 41 D CA 0.639 54.669 54.000 0.051 0.000 0.850 41 D CB 0.235 41.074 40.800 0.065 0.000 0.922 41 D HN 0.165 nan 8.370 nan 0.000 0.516 42 G N 0.291 109.120 108.800 0.049 0.000 2.175 42 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 42 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 42 G C 0.583 175.515 174.900 0.053 0.000 0.982 42 G CA 0.506 45.633 45.100 0.044 0.000 0.641 42 G HN 0.750 nan 8.290 nan 0.000 0.527 43 T N -0.550 114.050 114.554 0.076 0.000 2.754 43 T HA 0.609 4.959 4.350 0.000 0.000 0.286 43 T C 0.547 175.287 174.700 0.066 0.000 0.997 43 T CA 0.717 62.874 62.100 0.096 0.000 0.982 43 T CB 1.544 70.523 68.868 0.186 0.000 1.027 43 T HN 1.268 nan 8.240 nan 0.000 0.529 44 T N -1.413 113.179 114.554 0.062 0.000 2.912 44 T HA 0.622 4.973 4.350 0.000 0.000 0.288 44 T C -0.436 174.250 174.700 -0.023 0.000 1.030 44 T CA -0.941 61.168 62.100 0.015 0.000 1.020 44 T CB 1.473 70.350 68.868 0.014 0.000 1.056 44 T HN 0.547 nan 8.240 nan 0.000 0.480 45 S N 2.407 118.034 115.700 -0.122 0.000 2.437 45 S HA 0.465 4.935 4.470 0.000 0.000 0.305 45 S C -0.385 173.944 174.600 -0.451 0.000 1.109 45 S CA -0.965 57.057 58.200 -0.296 0.000 1.099 45 S CB 0.252 63.228 63.200 -0.374 0.000 1.004 45 S HN 0.678 nan 8.310 nan 0.000 0.475 46 N N 2.988 121.483 118.700 -0.342 0.000 2.564 46 N HA 0.230 4.971 4.740 0.000 0.000 0.248 46 N C -1.538 173.947 175.510 -0.043 0.000 0.986 46 N CA -0.199 52.763 53.050 -0.146 0.000 0.921 46 N CB 1.102 39.621 38.487 0.053 0.000 1.136 46 N HN 0.559 nan 8.380 nan 0.000 0.509 47 Y N 2.435 122.848 120.300 0.188 0.000 2.327 47 Y HA 0.362 4.913 4.550 0.000 0.000 0.336 47 Y C 0.278 176.284 175.900 0.176 0.000 1.035 47 Y CA -0.962 57.204 58.100 0.109 0.000 1.165 47 Y CB 0.478 38.961 38.460 0.039 0.000 1.181 47 Y HN 0.377 nan 8.280 nan 0.000 0.494 48 F N -0.246 119.806 119.950 0.171 0.000 2.626 48 F HA 0.514 5.042 4.527 0.001 0.000 0.311 48 F C -1.420 174.419 175.800 0.064 0.000 1.088 48 F CA -1.531 56.518 58.000 0.083 0.000 0.949 48 F CB 1.329 40.355 39.000 0.044 0.000 1.322 48 F HN 0.198 nan 8.300 nan 0.000 0.461 49 D N 1.759 122.262 120.400 0.171 0.000 2.317 49 D HA 0.249 4.889 4.640 0.000 0.000 0.234 49 D C 0.247 176.627 176.300 0.134 0.000 1.112 49 D CA -0.229 53.816 54.000 0.075 0.000 0.840 49 D CB 1.787 42.630 40.800 0.070 0.000 1.078 49 D HN 0.728 nan 8.370 nan 0.000 0.486 50 K N 2.245 122.654 120.400 0.015 0.000 2.439 50 K HA 0.005 4.325 4.320 0.000 0.000 0.197 50 K C 1.654 178.272 176.600 0.030 0.000 1.041 50 K CA 0.450 56.725 56.287 -0.019 0.000 0.970 50 K CB 0.443 32.663 32.500 -0.465 0.000 0.773 50 K HN 0.284 nan 8.250 nan 0.000 0.479 51 R N 0.443 120.981 120.500 0.063 0.000 2.189 51 R HA -0.061 4.279 4.340 0.000 0.000 0.223 51 R C 1.470 177.812 176.300 0.071 0.000 1.092 51 R CA 1.104 57.240 56.100 0.059 0.000 0.989 51 R CB 0.127 30.453 30.300 0.042 0.000 0.876 51 R HN 0.087 nan 8.270 nan 0.000 0.457 52 K N -0.976 119.475 120.400 0.085 0.000 2.436 52 K HA 0.156 4.477 4.320 0.000 0.000 0.198 52 K C -0.441 176.204 176.600 0.075 0.000 1.174 52 K CA -0.027 56.304 56.287 0.074 0.000 0.951 52 K CB 0.752 33.294 32.500 0.069 0.000 1.040 52 K HN -0.113 nan 8.250 nan 0.000 0.536 53 L N 1.546 122.837 121.223 0.114 0.000 2.439 53 L HA 0.334 4.675 4.340 0.000 0.000 0.270 53 L C -1.555 175.368 176.870 0.089 0.000 0.972 53 L CA -0.487 54.391 54.840 0.063 0.000 0.836 53 L CB 1.743 43.812 42.059 0.018 0.000 1.255 53 L HN -0.180 nan 8.230 nan 0.000 0.404 54 K N 5.994 126.408 120.400 0.024 0.000 2.213 54 K HA 0.568 4.888 4.320 0.000 0.000 0.270 54 K C -1.354 175.213 176.600 -0.055 0.000 1.002 54 K CA -0.618 55.689 56.287 0.034 0.000 0.868 54 K CB 0.940 33.464 32.500 0.039 0.000 1.093 54 K HN 0.561 nan 8.250 nan 0.000 0.454 55 I N 2.837 123.375 120.570 -0.052 0.000 2.603 55 I HA 0.295 4.466 4.170 0.000 0.000 0.300 55 I C 0.412 176.513 176.117 -0.026 0.000 1.017 55 I CA -0.936 60.294 61.300 -0.117 0.000 1.098 55 I CB 1.449 39.284 38.000 -0.275 0.000 1.279 55 I HN 0.796 nan 8.210 nan 0.000 0.437 56 A N 6.946 129.744 122.820 -0.036 0.000 2.520 56 A HA 0.279 4.599 4.320 0.000 0.000 0.235 56 A C -1.529 176.048 177.584 -0.013 0.000 1.065 56 A CA -0.500 51.525 52.037 -0.022 0.000 0.764 56 A CB -0.532 18.456 19.000 -0.020 0.000 1.002 56 A HN 0.604 nan 8.150 nan 0.000 0.502 57 P HA -0.118 nan 4.420 nan 0.000 0.218 57 P C 0.942 178.218 177.300 -0.041 0.000 1.148 57 P CA 1.180 64.253 63.100 -0.045 0.000 0.822 57 P CB 0.161 31.823 31.700 -0.063 0.000 0.784 58 R N -1.076 119.416 120.500 -0.014 0.000 2.393 58 R HA 0.214 4.554 4.340 0.000 0.000 0.244 58 R C 0.759 177.084 176.300 0.043 0.000 0.920 58 R CA -0.065 56.041 56.100 0.011 0.000 1.076 58 R CB -0.730 29.588 30.300 0.029 0.000 1.119 58 R HN 0.134 nan 8.270 nan 0.000 0.524 59 S N 1.366 117.084 115.700 0.031 0.000 2.552 59 S HA -0.047 4.423 4.470 0.000 0.000 0.289 59 S C 1.621 176.289 174.600 0.114 0.000 1.304 59 S CA 0.342 58.575 58.200 0.056 0.000 1.063 59 S CB 0.866 64.081 63.200 0.025 0.000 0.848 59 S HN 0.497 nan 8.310 nan 0.000 0.499 60 T N 3.807 118.460 114.554 0.165 0.000 2.977 60 T HA -0.081 4.269 4.350 0.000 0.000 0.271 60 T C 1.684 176.545 174.700 0.269 0.000 1.105 60 T CA 1.176 63.445 62.100 0.281 0.000 1.116 60 T CB -0.532 68.462 68.868 0.210 0.000 0.878 60 T HN 0.638 nan 8.240 nan 0.000 0.509 61 L N 0.284 121.612 121.223 0.176 0.000 2.353 61 L HA -0.039 4.301 4.340 0.000 0.000 0.220 61 L C 2.905 179.951 176.870 0.294 0.000 1.133 61 L CA 0.768 55.732 54.840 0.207 0.000 0.798 61 L CB -0.617 41.510 42.059 0.113 0.000 0.922 61 L HN 0.283 nan 8.230 nan 0.000 0.445 62 Q N -0.356 119.556 119.800 0.185 0.000 2.378 62 Q HA 0.024 4.364 4.340 0.000 0.000 0.205 62 Q C 0.120 176.128 176.000 0.012 0.000 0.954 62 Q CA 0.620 56.465 55.803 0.071 0.000 0.901 62 Q CB 0.037 28.723 28.738 -0.086 0.000 0.981 62 Q HN 0.300 nan 8.270 nan 0.000 0.483 63 F N 2.432 122.502 119.950 0.200 0.000 2.420 63 F HA 0.235 4.763 4.527 0.000 0.000 0.352 63 F C 0.674 176.653 175.800 0.299 0.000 1.108 63 F CA -0.177 57.980 58.000 0.261 0.000 1.162 63 F CB 0.701 39.834 39.000 0.223 0.000 1.118 63 F HN -0.139 nan 8.300 nan 0.000 0.510 64 K N 1.079 121.780 120.400 0.502 0.000 2.587 64 K HA 0.561 4.882 4.320 0.000 0.000 0.276 64 K C -2.018 174.706 176.600 0.206 0.000 0.956 64 K CA -0.992 55.426 56.287 0.219 0.000 0.857 64 K CB 1.344 33.935 32.500 0.152 0.000 1.431 64 K HN 0.200 nan 8.250 nan 0.000 0.420 65 V N 1.884 121.814 119.914 0.027 0.000 2.555 65 V HA 0.303 4.423 4.120 0.000 0.000 0.286 65 V C 0.973 177.234 176.094 0.278 0.000 1.044 65 V CA 0.632 62.992 62.300 0.100 0.000 1.026 65 V CB 0.927 32.754 31.823 0.006 0.000 0.981 65 V HN 0.897 nan 8.190 nan 0.000 0.480 66 G N 5.698 114.555 108.800 0.095 0.000 2.606 66 G HA2 0.531 4.491 3.960 0.000 0.000 0.262 66 G HA3 0.531 4.491 3.960 0.000 0.000 0.262 66 G C -2.598 171.726 174.900 -0.959 0.000 1.394 66 G CA -1.144 43.814 45.100 -0.237 0.000 1.044 66 G HN 0.601 nan 8.290 nan 0.000 0.553 67 P HA 0.205 nan 4.420 nan 0.000 0.269 67 P C -2.499 174.258 177.300 -0.906 0.000 1.209 67 P CA -0.830 61.134 63.100 -1.894 0.000 0.776 67 P CB 0.613 31.152 31.700 -1.934 0.000 0.876 68 P HA 0.232 nan 4.420 nan 0.000 0.274 68 P C -0.737 176.359 177.300 -0.340 0.000 1.231 68 P CA 0.031 62.977 63.100 -0.257 0.000 0.790 68 P CB 0.495 32.115 31.700 -0.134 0.000 0.951 69 F N 0.320 120.160 119.950 -0.183 0.000 2.432 69 F HA 0.354 4.881 4.527 0.000 0.000 0.329 69 F C 1.236 176.964 175.800 -0.121 0.000 1.076 69 F CA -0.249 57.651 58.000 -0.167 0.000 1.018 69 F CB 1.509 40.428 39.000 -0.135 0.000 1.201 69 F HN 0.351 nan 8.300 nan 0.000 0.489 70 E N 1.776 122.001 120.200 0.041 0.000 2.288 70 E HA 0.474 4.824 4.350 0.000 0.000 0.268 70 E C -1.566 175.046 176.600 0.020 0.000 0.885 70 E CA -1.236 55.168 56.400 0.007 0.000 0.767 70 E CB 2.414 32.088 29.700 -0.044 0.000 1.220 70 E HN 0.482 nan 8.360 nan 0.000 0.427 71 L N 3.139 124.371 121.223 0.015 0.000 2.499 71 L HA 0.009 4.349 4.340 0.000 0.000 0.273 71 L C 0.171 177.043 176.870 0.003 0.000 1.195 71 L CA 0.432 55.279 54.840 0.013 0.000 0.882 71 L CB 1.219 43.279 42.059 0.002 0.000 1.133 71 L HN 0.704 nan 8.230 nan 0.000 0.483 72 V N 4.802 124.728 119.914 0.019 0.000 2.403 72 V HA 0.260 4.380 4.120 0.000 0.000 0.239 72 V C 0.705 176.782 176.094 -0.029 0.000 1.041 72 V CA 1.197 63.513 62.300 0.026 0.000 1.051 72 V CB -0.394 31.494 31.823 0.108 0.000 0.704 72 V HN 1.006 nan 8.190 nan 0.000 0.472 73 R N -0.843 119.609 120.500 -0.080 0.000 2.741 73 R HA 0.336 4.677 4.340 0.000 0.000 0.276 73 R C -2.120 174.014 176.300 -0.276 0.000 1.028 73 R CA -0.845 55.119 56.100 -0.228 0.000 0.865 73 R CB 1.014 31.081 30.300 -0.388 0.000 1.268 73 R HN 0.056 nan 8.270 nan 0.000 0.475 74 D N 0.423 120.675 120.400 -0.248 0.000 2.175 74 D HA 0.310 4.950 4.640 0.000 0.000 0.248 74 D C -0.417 175.732 176.300 -0.252 0.000 1.047 74 D CA -0.007 53.906 54.000 -0.145 0.000 0.883 74 D CB 1.237 42.011 40.800 -0.044 0.000 1.180 74 D HN 0.372 nan 8.370 nan 0.000 0.438 75 Y N -0.089 120.248 120.300 0.061 0.000 2.710 75 Y HA 0.158 4.708 4.550 0.000 0.000 0.117 75 Y C 0.904 176.831 175.900 0.046 0.000 0.875 75 Y CA -0.396 57.744 58.100 0.067 0.000 1.795 75 Y CB -0.118 38.411 38.460 0.114 0.000 1.154 75 Y HN 0.316 nan 8.280 nan 0.000 0.308 76 C N 4.151 123.595 119.300 0.242 0.000 2.499 76 C HA 0.438 4.898 4.460 0.000 0.000 0.386 76 C C -2.268 172.780 174.990 0.096 0.000 1.293 76 C CA -2.023 57.070 59.018 0.125 0.000 1.884 76 C CB -0.665 27.122 27.740 0.079 0.000 2.509 76 C HN 0.224 nan 8.230 nan 0.000 0.566 77 P HA 0.264 nan 4.420 nan 0.000 0.269 77 P C -1.101 176.253 177.300 0.089 0.000 1.209 77 P CA 0.053 63.200 63.100 0.078 0.000 0.776 77 P CB 0.434 32.173 31.700 0.065 0.000 0.876 78 V N 3.256 123.242 119.914 0.119 0.000 2.540 78 V HA 0.521 4.641 4.120 0.000 0.000 0.302 78 V C 0.203 176.423 176.094 0.211 0.000 1.035 78 V CA -0.704 61.697 62.300 0.168 0.000 0.873 78 V CB 1.986 33.940 31.823 0.219 0.000 0.992 78 V HN 0.456 nan 8.190 nan 0.000 0.428 79 V N 0.412 120.470 119.914 0.241 0.000 2.823 79 V HA 0.692 4.812 4.120 0.000 0.000 0.312 79 V C -0.279 176.005 176.094 0.316 0.000 1.072 79 V CA -0.803 61.642 62.300 0.241 0.000 0.937 79 V CB 2.023 33.923 31.823 0.128 0.000 1.013 79 V HN 0.790 nan 8.190 nan 0.000 0.430 80 E N 2.076 122.433 120.200 0.263 0.000 2.360 80 E HA 0.142 4.492 4.350 0.000 0.000 0.269 80 E C 1.310 177.869 176.600 -0.069 0.000 1.022 80 E CA 0.812 57.207 56.400 -0.008 0.000 0.887 80 E CB 1.836 31.537 29.700 0.001 0.000 0.990 80 E HN 1.052 nan 8.360 nan 0.000 0.426 81 S N 3.545 119.133 115.700 -0.186 0.000 2.447 81 S HA -0.151 4.319 4.470 0.000 0.000 0.233 81 S C 1.276 175.713 174.600 -0.271 0.000 1.006 81 S CA 1.220 59.303 58.200 -0.194 0.000 0.957 81 S CB -0.130 62.928 63.200 -0.236 0.000 0.773 81 S HN 0.649 nan 8.310 nan 0.000 0.507 82 H N 0.615 119.644 119.070 -0.068 0.000 2.501 82 H HA 0.166 4.723 4.556 0.000 0.000 0.281 82 H C 2.564 177.879 175.328 -0.020 0.000 0.988 82 H CA 1.219 57.243 56.048 -0.040 0.000 1.232 82 H CB 0.172 29.906 29.762 -0.045 0.000 1.455 82 H HN 0.593 nan 8.280 nan 0.000 0.501 83 T N -2.807 111.812 114.554 0.108 0.000 2.942 83 T HA 0.077 4.427 4.350 0.000 0.000 0.265 83 T C 2.008 176.744 174.700 0.059 0.000 1.062 83 T CA 0.943 63.087 62.100 0.074 0.000 1.139 83 T CB -0.267 68.640 68.868 0.065 0.000 0.883 83 T HN 0.520 nan 8.240 nan 0.000 0.468 84 G N 1.724 110.555 108.800 0.051 0.000 2.179 84 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 84 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 84 G C 0.221 175.165 174.900 0.074 0.000 0.977 84 G CA 0.196 45.326 45.100 0.050 0.000 0.641 84 G HN 0.866 nan 8.290 nan 0.000 0.533 85 R N 1.391 121.944 120.500 0.090 0.000 2.538 85 R HA 0.288 4.628 4.340 0.000 0.000 0.282 85 R C -0.056 176.328 176.300 0.140 0.000 1.009 85 R CA 0.725 56.888 56.100 0.106 0.000 1.063 85 R CB -0.017 30.352 30.300 0.115 0.000 0.945 85 R HN 0.163 nan 8.270 nan 0.000 0.414 86 T N 5.533 120.157 114.554 0.117 0.000 2.901 86 T HA 0.089 4.440 4.350 0.000 0.000 0.301 86 T C -0.037 174.748 174.700 0.142 0.000 1.012 86 T CA -0.416 61.760 62.100 0.126 0.000 1.135 86 T CB 0.650 69.571 68.868 0.088 0.000 0.936 86 T HN 0.397 nan 8.240 nan 0.000 0.539 87 L N 4.408 125.730 121.223 0.165 0.000 2.281 87 L HA 0.288 4.629 4.340 0.000 0.000 0.285 87 L C -0.219 176.697 176.870 0.077 0.000 1.074 87 L CA -0.161 54.761 54.840 0.137 0.000 0.817 87 L CB 0.373 42.505 42.059 0.122 0.000 1.168 87 L HN 0.513 nan 8.230 nan 0.000 0.434 88 D N 6.252 126.684 120.400 0.052 0.000 2.264 88 D HA 0.399 5.039 4.640 0.000 0.000 0.250 88 D C -0.486 175.821 176.300 0.012 0.000 1.113 88 D CA 0.127 54.145 54.000 0.031 0.000 0.871 88 D CB 1.571 42.384 40.800 0.022 0.000 1.167 88 D HN 0.421 nan 8.370 nan 0.000 0.447 89 L N 1.827 123.063 121.223 0.021 0.000 2.370 89 L HA 0.588 4.928 4.340 0.000 0.000 0.266 89 L C -0.021 176.871 176.870 0.037 0.000 1.002 89 L CA -0.850 54.012 54.840 0.037 0.000 0.818 89 L CB 2.572 44.647 42.059 0.027 0.000 1.325 89 L HN 0.132 nan 8.230 nan 0.000 0.418 90 R N 2.254 122.791 120.500 0.061 0.000 2.510 90 R HA 0.529 4.869 4.340 0.000 0.000 0.287 90 R C -1.449 174.890 176.300 0.066 0.000 1.084 90 R CA -0.514 55.608 56.100 0.038 0.000 0.934 90 R CB 1.516 31.819 30.300 0.006 0.000 1.201 90 R HN 0.572 nan 8.270 nan 0.000 0.431 91 I N 5.479 126.073 120.570 0.039 0.000 2.634 91 I HA 0.171 4.341 4.170 0.000 0.000 0.284 91 I C 0.207 176.312 176.117 -0.019 0.000 1.124 91 I CA 0.018 61.333 61.300 0.024 0.000 1.417 91 I CB 0.940 38.926 38.000 -0.022 0.000 1.396 91 I HN 0.522 nan 8.210 nan 0.000 0.571 92 I N 8.156 128.707 120.570 -0.033 0.000 2.595 92 I HA 0.299 4.469 4.170 0.000 0.000 0.275 92 I C -2.517 173.534 176.117 -0.109 0.000 1.092 92 I CA -1.545 59.719 61.300 -0.060 0.000 1.145 92 I CB 0.960 38.934 38.000 -0.043 0.000 1.276 92 I HN 0.294 nan 8.210 nan 0.000 0.497 93 P HA 0.596 nan 4.420 nan 0.000 0.289 93 P C -1.146 176.005 177.300 -0.248 0.000 1.293 93 P CA -0.904 61.963 63.100 -0.388 0.000 0.897 93 P CB 2.484 33.587 31.700 -0.995 0.000 1.166 94 R N 1.246 121.678 120.500 -0.113 0.000 2.629 94 R HA 0.568 4.909 4.340 0.000 0.000 0.266 94 R C -1.154 175.271 176.300 0.208 0.000 1.051 94 R CA -0.750 55.416 56.100 0.110 0.000 0.895 94 R CB 1.571 31.935 30.300 0.108 0.000 1.246 94 R HN 0.398 nan 8.270 nan 0.000 0.459 95 I N 2.903 123.631 120.570 0.263 0.000 2.353 95 I HA 0.203 4.374 4.170 0.000 0.000 0.293 95 I C 0.020 176.316 176.117 0.298 0.000 0.992 95 I CA -0.190 61.274 61.300 0.273 0.000 1.268 95 I CB 1.686 39.782 38.000 0.160 0.000 1.387 95 I HN 0.603 nan 8.210 nan 0.000 0.478 96 D N 5.306 125.937 120.400 0.385 0.000 2.469 96 D HA 0.195 4.835 4.640 0.000 0.000 0.213 96 D C 0.196 176.842 176.300 0.577 0.000 1.135 96 D CA 0.286 54.587 54.000 0.502 0.000 0.834 96 D CB 0.749 41.830 40.800 0.468 0.000 1.009 96 D HN 0.417 nan 8.370 nan 0.000 0.507 97 R N -1.344 119.436 120.500 0.466 0.000 2.664 97 R HA 0.429 4.770 4.340 0.000 0.000 0.260 97 R C -0.065 176.459 176.300 0.374 0.000 1.062 97 R CA 0.250 56.566 56.100 0.361 0.000 0.902 97 R CB 1.230 31.675 30.300 0.241 0.000 1.258 97 R HN 0.022 nan 8.270 nan 0.000 0.465 98 G N 1.489 110.422 108.800 0.222 0.000 2.213 98 G HA2 -0.192 3.768 3.960 0.000 0.000 0.226 98 G HA3 -0.192 3.768 3.960 0.000 0.000 0.226 98 G C -0.683 174.035 174.900 -0.303 0.000 0.992 98 G CA 0.093 45.219 45.100 0.043 0.000 0.632 98 G HN 0.333 nan 8.290 nan 0.000 0.511 99 F N 1.410 121.490 119.950 0.217 0.000 2.529 99 F HA 0.610 5.137 4.527 0.000 0.000 0.320 99 F C -0.348 175.687 175.800 0.392 0.000 1.118 99 F CA -0.858 57.293 58.000 0.252 0.000 0.915 99 F CB 2.086 41.182 39.000 0.161 0.000 1.161 99 F HN -0.027 nan 8.300 nan 0.000 0.445 100 D N -0.055 120.610 120.400 0.442 0.000 2.342 100 D HA 0.181 4.821 4.640 0.000 0.000 0.243 100 D C -1.008 175.223 176.300 -0.115 0.000 1.019 100 D CA -0.553 53.599 54.000 0.254 0.000 0.864 100 D CB 1.271 42.111 40.800 0.066 0.000 1.315 100 D HN 0.551 nan 8.370 nan 0.000 0.468 101 H N 3.026 121.473 119.070 -1.037 0.000 2.761 101 H HA 0.292 4.848 4.556 0.000 0.000 0.284 101 H C -0.850 174.063 175.328 -0.692 0.000 1.105 101 H CA -0.623 54.559 56.048 -1.443 0.000 1.352 101 H CB 0.337 28.848 29.762 -2.085 0.000 1.423 101 H HN 0.186 nan 8.280 nan 0.000 0.464 102 I N 4.919 125.201 120.570 -0.480 0.000 2.447 102 I HA 0.047 4.218 4.170 0.000 0.000 0.287 102 I C -0.019 175.907 176.117 -0.319 0.000 1.023 102 I CA -0.752 60.365 61.300 -0.304 0.000 1.083 102 I CB 1.511 39.423 38.000 -0.146 0.000 1.245 102 I HN 0.794 nan 8.210 nan 0.000 0.434 103 D N 5.583 125.804 120.400 -0.299 0.000 2.755 103 D HA -0.217 4.423 4.640 0.000 0.000 0.227 103 D C 0.487 176.620 176.300 -0.279 0.000 1.211 103 D CA 0.996 54.849 54.000 -0.244 0.000 0.663 103 D CB -0.515 40.199 40.800 -0.144 0.000 0.983 103 D HN 0.747 nan 8.370 nan 0.000 0.407 104 E N -1.685 118.240 120.200 -0.459 0.000 2.971 104 E HA -0.258 4.092 4.350 0.000 0.000 0.278 104 E C -0.164 176.302 176.600 -0.225 0.000 1.009 104 E CA 1.550 57.728 56.400 -0.370 0.000 0.862 104 E CB -0.802 28.788 29.700 -0.183 0.000 1.436 104 E HN 0.712 nan 8.360 nan 0.000 0.434 105 E N -1.148 118.890 120.200 -0.270 0.000 2.312 105 E HA 0.497 4.847 4.350 0.000 0.000 0.267 105 E C -0.625 175.872 176.600 -0.171 0.000 0.894 105 E CA -0.926 55.392 56.400 -0.137 0.000 0.773 105 E CB 1.070 30.721 29.700 -0.082 0.000 1.241 105 E HN 0.052 nan 8.360 nan 0.000 0.432 106 W N 1.392 122.708 121.300 0.027 0.000 2.361 106 W HA 0.429 5.089 4.660 0.001 0.000 0.309 106 W C -0.759 175.823 176.519 0.105 0.000 1.122 106 W CA -0.442 56.927 57.345 0.040 0.000 1.208 106 W CB 1.241 30.649 29.460 -0.087 0.000 1.246 106 W HN 0.118 nan 8.180 nan 0.000 0.490 107 V N 3.877 124.022 119.914 0.385 0.000 2.531 107 V HA 0.839 4.959 4.120 0.000 0.000 0.301 107 V C 0.317 176.528 176.094 0.196 0.000 1.034 107 V CA -0.763 61.676 62.300 0.232 0.000 0.865 107 V CB 1.176 33.043 31.823 0.073 0.000 0.995 107 V HN 0.661 nan 8.190 nan 0.000 0.424 108 G N 2.306 111.107 108.800 0.001 0.000 2.685 108 G HA2 0.687 4.647 3.960 0.000 0.000 0.298 108 G HA3 0.687 4.647 3.960 0.000 0.000 0.298 108 G C -2.122 172.668 174.900 -0.183 0.000 1.277 108 G CA -0.540 44.325 45.100 -0.391 0.000 0.986 108 G HN 0.397 nan 8.290 nan 0.000 0.487 109 Y N -0.116 120.033 120.300 -0.253 0.000 2.364 109 Y HA 0.376 4.926 4.550 0.000 0.000 0.340 109 Y C 1.473 177.344 175.900 -0.048 0.000 0.975 109 Y CA -0.843 57.177 58.100 -0.134 0.000 1.089 109 Y CB 2.615 41.015 38.460 -0.101 0.000 1.192 109 Y HN 0.655 nan 8.280 nan 0.000 0.454 110 K N 2.001 122.413 120.400 0.020 0.000 2.074 110 K HA -0.174 4.146 4.320 0.000 0.000 0.209 110 K C 1.426 178.119 176.600 0.156 0.000 1.048 110 K CA 1.726 58.055 56.287 0.071 0.000 0.926 110 K CB 0.129 32.637 32.500 0.013 0.000 0.713 110 K HN 0.695 nan 8.250 nan 0.000 0.444 111 R N 0.273 120.880 120.500 0.179 0.000 2.276 111 R HA 0.028 4.368 4.340 0.000 0.000 0.203 111 R C -0.026 176.319 176.300 0.074 0.000 1.017 111 R CA 0.274 56.453 56.100 0.133 0.000 1.010 111 R CB -0.055 30.336 30.300 0.151 0.000 0.900 111 R HN 0.182 nan 8.270 nan 0.000 0.469 112 N N -0.151 118.619 118.700 0.117 0.000 2.404 112 N HA 0.178 4.918 4.740 0.000 0.000 0.297 112 N C -0.833 174.778 175.510 0.168 0.000 1.163 112 N CA -0.556 52.517 53.050 0.037 0.000 0.864 112 N CB 0.748 39.254 38.487 0.031 0.000 1.247 112 N HN -0.014 nan 8.380 nan 0.000 0.510 113 Y N 0.666 120.978 120.300 0.019 0.000 2.411 113 Y HA 0.156 4.706 4.550 0.000 0.000 0.333 113 Y C 0.465 176.431 175.900 0.109 0.000 1.186 113 Y CA -0.734 57.368 58.100 0.004 0.000 1.381 113 Y CB 0.438 38.875 38.460 -0.039 0.000 1.273 113 Y HN 0.432 nan 8.280 nan 0.000 0.546 114 F N -0.493 119.585 119.950 0.214 0.000 2.556 114 F HA 0.731 5.258 4.527 0.000 0.000 0.327 114 F C -0.831 175.081 175.800 0.187 0.000 1.059 114 F CA -1.051 57.076 58.000 0.212 0.000 0.953 114 F CB 1.342 40.539 39.000 0.329 0.000 1.227 114 F HN 0.122 nan 8.300 nan 0.000 0.478 115 T N 3.738 118.580 114.554 0.480 0.000 2.812 115 T HA 0.554 4.904 4.350 0.000 0.000 0.282 115 T C -1.350 173.631 174.700 0.468 0.000 0.990 115 T CA -0.492 61.817 62.100 0.349 0.000 0.960 115 T CB 1.228 70.278 68.868 0.303 0.000 0.948 115 T HN 0.793 nan 8.240 nan 0.000 0.438 116 L N 5.095 126.567 121.223 0.414 0.000 2.376 116 L HA 0.811 5.151 4.340 0.000 0.000 0.275 116 L C -0.732 176.316 176.870 0.297 0.000 0.987 116 L CA -0.886 54.180 54.840 0.377 0.000 0.828 116 L CB 1.098 43.412 42.059 0.425 0.000 1.249 116 L HN 0.530 nan 8.230 nan 0.000 0.409 117 V N 1.243 121.276 119.914 0.198 0.000 2.815 117 V HA 0.881 5.001 4.120 0.000 0.000 0.314 117 V C -0.475 175.658 176.094 0.064 0.000 1.064 117 V CA -0.359 62.025 62.300 0.139 0.000 0.952 117 V CB 1.768 33.662 31.823 0.119 0.000 1.020 117 V HN 0.780 nan 8.190 nan 0.000 0.439 118 S N 1.435 117.173 115.700 0.064 0.000 2.537 118 S HA 0.849 5.319 4.470 0.000 0.000 0.270 118 S C -0.346 174.282 174.600 0.047 0.000 1.142 118 S CA 0.150 58.358 58.200 0.014 0.000 0.870 118 S CB 2.097 65.293 63.200 -0.006 0.000 1.112 118 S HN 1.612 nan 8.310 nan 0.000 0.466 119 T N 0.483 115.055 114.554 0.030 0.000 2.807 119 T HA 0.882 5.232 4.350 0.000 0.000 0.277 119 T C -0.635 174.152 174.700 0.146 0.000 1.006 119 T CA -0.795 61.340 62.100 0.057 0.000 1.006 119 T CB 1.088 69.928 68.868 -0.047 0.000 1.274 119 T HN 0.851 nan 8.240 nan 0.000 0.569 120 F N -1.081 118.810 119.950 -0.098 0.000 2.613 120 F HA 0.939 5.466 4.527 0.000 0.000 0.314 120 F C -0.850 174.838 175.800 -0.186 0.000 1.075 120 F CA -1.150 56.771 58.000 -0.131 0.000 0.945 120 F CB 1.832 40.755 39.000 -0.128 0.000 1.310 120 F HN 0.662 nan 8.300 nan 0.000 0.467 121 E N 0.568 120.650 120.200 -0.196 0.000 2.312 121 E HA 0.541 4.891 4.350 0.000 0.000 0.267 121 E C -1.383 175.060 176.600 -0.262 0.000 0.894 121 E CA -0.847 55.341 56.400 -0.353 0.000 0.773 121 E CB 2.204 31.777 29.700 -0.212 0.000 1.241 121 E HN 0.755 nan 8.360 nan 0.000 0.432 122 T N 0.477 114.818 114.554 -0.355 0.000 2.912 122 T HA 0.642 4.992 4.350 0.000 0.000 0.326 122 T C 0.662 175.270 174.700 -0.154 0.000 1.080 122 T CA -0.186 61.768 62.100 -0.242 0.000 1.000 122 T CB 1.286 69.928 68.868 -0.377 0.000 1.008 122 T HN 0.394 nan 8.240 nan 0.000 0.473 123 A N 3.541 126.310 122.820 -0.085 0.000 2.015 123 A HA -0.057 4.263 4.320 0.000 0.000 0.219 123 A C 1.947 179.512 177.584 -0.032 0.000 1.163 123 A CA 1.143 53.145 52.037 -0.058 0.000 0.646 123 A CB -0.438 18.541 19.000 -0.034 0.000 0.806 123 A HN 0.859 nan 8.150 nan 0.000 0.448 124 N N -1.581 117.114 118.700 -0.009 0.000 2.238 124 N HA 0.153 4.893 4.740 0.000 0.000 0.222 124 N C -0.481 175.060 175.510 0.052 0.000 1.133 124 N CA -0.002 53.063 53.050 0.025 0.000 0.854 124 N CB -0.357 38.157 38.487 0.046 0.000 1.041 124 N HN 0.235 nan 8.380 nan 0.000 0.510 125 C N 2.163 121.481 119.300 0.029 0.000 2.716 125 C HA 0.274 4.734 4.460 0.000 0.000 0.366 125 C C -1.080 173.919 174.990 0.016 0.000 1.073 125 C CA -1.031 58.037 59.018 0.084 0.000 1.260 125 C CB 0.208 28.074 27.740 0.210 0.000 1.755 125 C HN 0.543 nan 8.230 nan 0.000 0.475 126 D N 3.846 124.271 120.400 0.040 0.000 2.339 126 D HA 0.058 4.698 4.640 0.000 0.000 0.245 126 D C 1.111 177.435 176.300 0.041 0.000 1.115 126 D CA -0.564 53.437 54.000 0.002 0.000 0.917 126 D CB 1.035 41.843 40.800 0.014 0.000 1.192 126 D HN 0.455 nan 8.370 nan 0.000 0.428 127 L N 1.282 122.494 121.223 -0.018 0.000 2.012 127 L HA -0.218 4.122 4.340 0.000 0.000 0.210 127 L C 1.634 178.605 176.870 0.169 0.000 1.073 127 L CA 1.966 56.821 54.840 0.025 0.000 0.748 127 L CB -0.664 41.366 42.059 -0.048 0.000 0.891 127 L HN 0.401 nan 8.230 nan 0.000 0.431 128 D N -1.385 119.086 120.400 0.118 0.000 2.144 128 D HA -0.159 4.481 4.640 0.000 0.000 0.199 128 D C 2.007 178.401 176.300 0.156 0.000 0.984 128 D CA 1.853 55.934 54.000 0.135 0.000 0.834 128 D CB -0.333 40.516 40.800 0.082 0.000 0.955 128 D HN 0.397 nan 8.370 nan 0.000 0.465 129 T N 0.816 115.462 114.554 0.154 0.000 2.737 129 T HA -0.126 4.224 4.350 0.000 0.000 0.265 129 T C 1.704 176.564 174.700 0.266 0.000 1.038 129 T CA 0.531 62.728 62.100 0.162 0.000 1.144 129 T CB -0.522 68.432 68.868 0.143 0.000 0.866 129 T HN 0.108 nan 8.240 nan 0.000 0.434 130 F N 1.965 122.027 119.950 0.187 0.000 2.091 130 F HA -0.133 4.395 4.527 0.000 0.000 0.299 130 F C 1.859 177.885 175.800 0.376 0.000 1.103 130 F CA 1.361 59.553 58.000 0.320 0.000 1.228 130 F CB -0.481 38.616 39.000 0.161 0.000 0.984 130 F HN 0.052 nan 8.300 nan 0.000 0.477 131 L N -0.180 121.268 121.223 0.376 0.000 2.275 131 L HA -0.165 4.175 4.340 0.000 0.000 0.215 131 L C 2.115 179.186 176.870 0.335 0.000 1.119 131 L CA 1.242 56.264 54.840 0.303 0.000 0.790 131 L CB -0.560 41.712 42.059 0.354 0.000 0.919 131 L HN 0.114 nan 8.230 nan 0.000 0.443 132 K N -0.973 119.579 120.400 0.253 0.000 2.400 132 K HA 0.096 4.416 4.320 0.000 0.000 0.194 132 K C 0.887 177.537 176.600 0.083 0.000 1.033 132 K CA -0.077 56.305 56.287 0.158 0.000 1.021 132 K CB 0.366 32.846 32.500 -0.034 0.000 0.808 132 K HN 0.139 nan 8.250 nan 0.000 0.505 133 S N 0.534 116.255 115.700 0.034 0.000 2.686 133 S HA 0.276 4.746 4.470 0.000 0.000 0.270 133 S C 0.041 174.494 174.600 -0.245 0.000 1.194 133 S CA -0.850 57.255 58.200 -0.158 0.000 0.990 133 S CB 1.379 64.393 63.200 -0.310 0.000 1.029 133 S HN 0.271 nan 8.310 nan 0.000 0.560 134 S N -0.124 115.292 115.700 -0.473 0.000 2.570 134 S HA 0.829 5.299 4.470 0.000 0.000 0.286 134 S C -1.403 172.789 174.600 -0.680 0.000 1.099 134 S CA -0.773 57.214 58.200 -0.355 0.000 0.913 134 S CB 0.761 63.885 63.200 -0.127 0.000 1.085 134 S HN 0.441 nan 8.310 nan 0.000 0.480 135 F N 0.249 120.204 119.950 0.007 0.000 2.588 135 F HA 0.582 5.109 4.527 0.000 0.000 0.310 135 F C -0.411 175.376 175.800 -0.021 0.000 1.082 135 F CA -0.624 57.395 58.000 0.032 0.000 0.929 135 F CB 2.176 41.253 39.000 0.128 0.000 1.254 135 F HN 0.510 nan 8.300 nan 0.000 0.455 136 D N 2.041 122.541 120.400 0.166 0.000 2.433 136 D HA 0.490 5.130 4.640 0.000 0.000 0.236 136 D C -0.645 175.697 176.300 0.070 0.000 1.026 136 D CA -0.392 53.644 54.000 0.061 0.000 0.884 136 D CB 2.556 43.364 40.800 0.014 0.000 1.384 136 D HN 0.296 nan 8.370 nan 0.000 0.477 137 L N 1.066 122.295 121.223 0.011 0.000 2.349 137 L HA 0.302 4.642 4.340 0.000 0.000 0.275 137 L C 0.263 177.141 176.870 0.013 0.000 1.115 137 L CA -0.515 54.330 54.840 0.008 0.000 0.820 137 L CB 0.732 42.769 42.059 -0.037 0.000 1.135 137 L HN 0.155 nan 8.230 nan 0.000 0.445 138 L N 5.006 126.247 121.223 0.029 0.000 2.270 138 L HA 0.303 4.643 4.340 0.000 0.000 0.286 138 L C 0.183 177.064 176.870 0.018 0.000 1.059 138 L CA -0.443 54.411 54.840 0.024 0.000 0.839 138 L CB 1.182 43.263 42.059 0.036 0.000 1.221 138 L HN 0.473 nan 8.230 nan 0.000 0.431 147 R N 1.187 121.670 120.500 -0.030 0.000 2.288 147 R HA 0.464 4.804 4.340 0.000 0.000 0.326 147 R C -0.546 175.727 176.300 -0.044 0.000 0.959 147 R CA -0.576 55.505 56.100 -0.032 0.000 0.834 147 R CB 1.822 32.103 30.300 -0.032 0.000 1.157 147 R HN 0.217 nan 8.270 nan 0.000 0.470 148 L N 3.051 124.242 121.223 -0.053 0.000 2.289 148 L HA 0.446 4.786 4.340 0.000 0.000 0.285 148 L C 0.623 177.451 176.870 -0.071 0.000 1.049 148 L CA -1.028 53.769 54.840 -0.071 0.000 0.804 148 L CB 0.855 42.858 42.059 -0.094 0.000 1.195 148 L HN 0.270 nan 8.230 nan 0.000 0.428 149 R N 2.449 122.906 120.500 -0.072 0.000 2.389 149 R HA 0.281 4.621 4.340 0.000 0.000 0.295 149 R C -1.014 175.221 176.300 -0.107 0.000 1.075 149 R CA -0.273 55.788 56.100 -0.066 0.000 1.005 149 R CB 0.771 31.039 30.300 -0.053 0.000 0.987 149 R HN 0.391 nan 8.270 nan 0.000 0.452 150 V N 6.437 126.282 119.914 -0.115 0.000 2.470 150 V HA 0.022 4.142 4.120 0.000 0.000 0.276 150 V C 0.995 176.963 176.094 -0.210 0.000 1.040 150 V CA -0.137 62.012 62.300 -0.252 0.000 1.008 150 V CB 1.343 32.946 31.823 -0.367 0.000 0.990 150 V HN 0.820 nan 8.190 nan 0.000 0.477 151 Q N 4.051 123.689 119.800 -0.269 0.000 2.123 151 Q HA 0.079 4.419 4.340 0.000 0.000 0.196 151 Q C 0.038 175.947 176.000 -0.151 0.000 0.958 151 Q CA 1.334 57.051 55.803 -0.143 0.000 0.841 151 Q CB 0.234 28.915 28.738 -0.095 0.000 0.915 151 Q HN 0.914 nan 8.270 nan 0.000 0.455 152 Y N -3.947 116.051 120.300 -0.503 0.000 2.677 152 Y HA 0.552 5.102 4.550 0.000 0.000 0.334 152 Y C -1.255 174.285 175.900 -0.600 0.000 1.196 152 Y CA -2.007 55.631 58.100 -0.770 0.000 1.059 152 Y CB 0.217 37.845 38.460 -1.386 0.000 1.315 152 Y HN -0.239 nan 8.280 nan 0.000 0.455 153 F N 1.575 121.528 119.950 0.005 0.000 2.397 153 F HA 0.883 5.410 4.527 0.000 0.000 0.331 153 F C 0.416 176.318 175.800 0.169 0.000 1.090 153 F CA -0.160 57.851 58.000 0.018 0.000 1.065 153 F CB 1.942 40.979 39.000 0.063 0.000 1.184 153 F HN 0.858 nan 8.300 nan 0.000 0.499 154 A N 2.720 125.682 122.820 0.237 0.000 2.606 154 A HA 0.796 5.116 4.320 0.000 0.000 0.293 154 A C -1.456 176.328 177.584 0.332 0.000 1.082 154 A CA -0.610 51.641 52.037 0.355 0.000 0.685 154 A CB 1.231 20.514 19.000 0.471 0.000 1.284 154 A HN 0.669 nan 8.150 nan 0.000 0.408 155 I N 0.981 121.737 120.570 0.310 0.000 2.562 155 I HA 0.492 4.662 4.170 0.000 0.000 0.301 155 I C -0.048 176.186 176.117 0.195 0.000 1.003 155 I CA -0.624 60.829 61.300 0.256 0.000 1.127 155 I CB 2.270 40.395 38.000 0.209 0.000 1.304 155 I HN 0.869 nan 8.210 nan 0.000 0.446 156 K N 6.079 126.514 120.400 0.058 0.000 2.444 156 K HA 0.786 5.106 4.320 0.000 0.000 0.252 156 K C -1.193 175.322 176.600 -0.142 0.000 0.993 156 K CA -0.849 55.371 56.287 -0.112 0.000 0.847 156 K CB 2.620 34.895 32.500 -0.377 0.000 1.340 156 K HN 0.612 nan 8.250 nan 0.000 0.446 157 I N -1.993 118.413 120.570 -0.273 0.000 2.740 157 I HA 0.612 4.782 4.170 0.000 0.000 0.303 157 I C -1.228 174.788 176.117 -0.168 0.000 1.044 157 I CA -0.971 60.184 61.300 -0.240 0.000 1.064 157 I CB 2.190 39.935 38.000 -0.425 0.000 1.249 157 I HN 0.602 nan 8.210 nan 0.000 0.433 158 K N 3.047 123.412 120.400 -0.058 0.000 2.512 158 K HA 0.812 5.133 4.320 0.000 0.000 0.263 158 K C -1.383 175.229 176.600 0.019 0.000 0.966 158 K CA -0.945 55.314 56.287 -0.046 0.000 0.851 158 K CB 2.546 35.013 32.500 -0.055 0.000 1.395 158 K HN 0.842 nan 8.250 nan 0.000 0.440 159 A N 1.936 124.758 122.820 0.003 0.000 2.340 159 A HA 0.700 5.021 4.320 0.000 0.000 0.331 159 A C -1.050 176.618 177.584 0.139 0.000 1.140 159 A CA -0.581 51.519 52.037 0.104 0.000 0.801 159 A CB 0.865 19.879 19.000 0.024 0.000 1.234 159 A HN 0.633 nan 8.150 nan 0.000 0.469 160 K N 0.972 121.515 120.400 0.239 0.000 2.512 160 K HA 0.280 4.600 4.320 0.000 0.000 0.263 160 K C -1.094 175.686 176.600 0.301 0.000 0.966 160 K CA -1.070 55.323 56.287 0.176 0.000 0.851 160 K CB 1.829 34.314 32.500 -0.026 0.000 1.395 160 K HN 0.711 nan 8.250 nan 0.000 0.440 161 N N 1.757 120.566 118.700 0.183 0.000 2.420 161 N HA -0.043 4.697 4.740 0.000 0.000 0.262 161 N C -0.070 175.445 175.510 0.009 0.000 1.144 161 N CA 0.538 53.592 53.050 0.007 0.000 0.952 161 N CB 1.192 39.652 38.487 -0.045 0.000 1.081 161 N HN 0.597 nan 8.380 nan 0.000 0.480 162 D N 2.137 122.533 120.400 -0.007 0.000 2.317 162 D HA -0.043 4.597 4.640 0.000 0.000 0.211 162 D C 0.365 176.680 176.300 0.025 0.000 0.966 162 D CA 0.912 54.944 54.000 0.055 0.000 0.876 162 D CB 0.423 41.262 40.800 0.065 0.000 0.927 162 D HN 0.500 nan 8.370 nan 0.000 0.519 163 D N -0.388 119.996 120.400 -0.027 0.000 2.271 163 D HA -0.049 4.591 4.640 0.000 0.000 0.206 163 D C 0.927 177.213 176.300 -0.024 0.000 0.967 163 D CA 0.828 54.810 54.000 -0.031 0.000 0.867 163 D CB 0.116 40.868 40.800 -0.081 0.000 0.960 163 D HN 0.467 nan 8.370 nan 0.000 0.509 164 D N -1.125 119.261 120.400 -0.023 0.000 2.539 164 D HA 0.007 4.647 4.640 0.000 0.000 0.232 164 D C 0.206 176.506 176.300 0.001 0.000 1.256 164 D CA -0.073 53.920 54.000 -0.013 0.000 0.810 164 D CB 0.297 41.083 40.800 -0.023 0.000 1.090 164 D HN -0.201 nan 8.370 nan 0.000 0.519 165 D N -0.542 119.865 120.400 0.011 0.000 3.079 165 D HA -0.160 4.480 4.640 0.000 0.000 0.214 165 D C -0.704 175.596 176.300 0.000 0.000 1.145 165 D CA 1.279 55.284 54.000 0.009 0.000 0.958 165 D CB -1.633 39.174 40.800 0.012 0.000 1.117 165 D HN 0.264 nan 8.370 nan 0.000 0.416 166 T N 1.113 115.674 114.554 0.013 0.000 2.888 166 T HA 0.094 4.444 4.350 0.000 0.000 0.301 166 T C 0.300 175.026 174.700 0.043 0.000 1.001 166 T CA 0.035 62.149 62.100 0.024 0.000 1.147 166 T CB 1.153 70.041 68.868 0.033 0.000 0.931 166 T HN 0.188 nan 8.240 nan 0.000 0.541 167 E N 2.934 123.150 120.200 0.028 0.000 2.354 167 E HA 0.241 4.592 4.350 0.000 0.000 0.269 167 E C -0.525 176.124 176.600 0.080 0.000 1.036 167 E CA -0.578 55.843 56.400 0.034 0.000 0.876 167 E CB 0.423 30.122 29.700 -0.002 0.000 1.009 167 E HN 0.364 nan 8.360 nan 0.000 0.416 168 I N 3.797 124.437 120.570 0.117 0.000 2.433 168 I HA 0.232 4.402 4.170 0.000 0.000 0.292 168 I C -0.173 175.987 176.117 0.072 0.000 1.001 168 I CA -0.979 60.413 61.300 0.153 0.000 1.119 168 I CB 1.319 39.501 38.000 0.304 0.000 1.289 168 I HN 0.536 nan 8.210 nan 0.000 0.438 169 N N 6.044 124.775 118.700 0.052 0.000 2.492 169 N HA 0.335 5.075 4.740 0.000 0.000 0.262 169 N C -0.458 175.026 175.510 -0.043 0.000 1.202 169 N CA -0.002 53.048 53.050 -0.001 0.000 0.926 169 N CB 1.257 39.747 38.487 0.006 0.000 1.078 169 N HN 0.437 nan 8.380 nan 0.000 0.454 170 L N 1.075 122.234 121.223 -0.106 0.000 2.330 170 L HA 0.614 4.954 4.340 0.000 0.000 0.271 170 L C 0.028 176.798 176.870 -0.167 0.000 1.013 170 L CA -0.983 53.753 54.840 -0.174 0.000 0.816 170 L CB 1.953 43.880 42.059 -0.221 0.000 1.287 170 L HN 0.113 nan 8.230 nan 0.000 0.435 171 V N 2.106 121.900 119.914 -0.199 0.000 2.876 171 V HA 0.483 4.603 4.120 0.000 0.000 0.312 171 V C -1.040 174.814 176.094 -0.399 0.000 1.085 171 V CA -0.236 61.903 62.300 -0.267 0.000 0.945 171 V CB 2.369 34.075 31.823 -0.194 0.000 1.017 171 V HN 0.833 nan 8.190 nan 0.000 0.428 172 Q N 2.657 122.054 119.800 -0.671 0.000 2.377 172 Q HA 0.584 4.924 4.340 0.000 0.000 0.271 172 Q C -1.681 173.694 176.000 -1.041 0.000 1.077 172 Q CA -0.733 54.549 55.803 -0.868 0.000 0.820 172 Q CB 2.629 30.656 28.738 -1.186 0.000 1.347 172 Q HN 0.889 nan 8.270 nan 0.000 0.444 173 H N -0.834 117.899 119.070 -0.561 0.000 2.710 173 H HA 0.376 4.933 4.556 0.000 0.000 0.361 173 H C -0.082 175.222 175.328 -0.040 0.000 1.175 173 H CA -0.418 55.492 56.048 -0.229 0.000 1.206 173 H CB 1.617 31.347 29.762 -0.053 0.000 1.750 173 H HN 0.675 nan 8.280 nan 0.000 0.553 174 T N -1.728 113.009 114.554 0.305 0.000 2.824 174 T HA 0.385 4.735 4.350 0.000 0.000 0.277 174 T C 1.541 176.328 174.700 0.146 0.000 0.975 174 T CA -0.256 61.974 62.100 0.217 0.000 0.966 174 T CB 0.913 69.892 68.868 0.185 0.000 1.054 174 T HN 0.655 nan 8.240 nan 0.000 0.533 175 A N 0.622 123.503 122.820 0.101 0.000 2.024 175 A HA -0.064 4.256 4.320 0.000 0.000 0.220 175 A C 2.183 179.834 177.584 0.112 0.000 1.164 175 A CA 1.107 53.207 52.037 0.104 0.000 0.643 175 A CB -0.743 18.301 19.000 0.073 0.000 0.806 175 A HN 0.714 nan 8.150 nan 0.000 0.451 176 K N -1.038 119.425 120.400 0.105 0.000 2.439 176 K HA -0.009 4.311 4.320 0.000 0.000 0.197 176 K C 1.150 177.810 176.600 0.100 0.000 1.041 176 K CA 0.759 57.100 56.287 0.089 0.000 0.970 176 K CB -0.465 32.082 32.500 0.079 0.000 0.773 176 K HN 0.654 nan 8.250 nan 0.000 0.479 177 R N 0.323 120.911 120.500 0.146 0.000 3.943 177 R HA -0.287 4.053 4.340 0.000 0.000 0.368 177 R C 0.628 177.033 176.300 0.175 0.000 0.242 177 R CA 2.261 58.425 56.100 0.106 0.000 1.197 177 R CB -1.440 28.841 30.300 -0.031 0.000 0.990 177 R HN 0.122 nan 8.270 nan 0.000 0.565 178 D N 0.425 120.865 120.400 0.067 0.000 2.263 178 D HA -0.052 4.588 4.640 0.000 0.000 0.208 178 D C 1.032 177.387 176.300 0.092 0.000 0.971 178 D CA 1.502 55.560 54.000 0.097 0.000 0.867 178 D CB -0.037 40.787 40.800 0.040 0.000 0.929 178 D HN 0.345 nan 8.370 nan 0.000 0.492 179 K N -0.203 120.244 120.400 0.077 0.000 2.417 179 K HA 0.272 4.592 4.320 0.000 0.000 0.196 179 K C 0.963 177.608 176.600 0.074 0.000 1.023 179 K CA -0.126 56.199 56.287 0.063 0.000 1.122 179 K CB 1.197 33.723 32.500 0.044 0.000 0.850 179 K HN 0.003 nan 8.250 nan 0.000 0.521 180 G N 1.855 110.720 108.800 0.109 0.000 3.140 180 G HA2 0.411 4.371 3.960 0.000 0.000 0.271 180 G HA3 0.411 4.371 3.960 0.000 0.000 0.271 180 G C -2.895 172.085 174.900 0.132 0.000 1.370 180 G CA -1.145 44.021 45.100 0.110 0.000 1.014 180 G HN -0.178 nan 8.290 nan 0.000 0.541 181 P HA 0.282 nan 4.420 nan 0.000 0.276 181 P C -1.004 176.399 177.300 0.171 0.000 1.244 181 P CA -0.187 62.992 63.100 0.130 0.000 0.801 181 P CB 1.345 33.106 31.700 0.101 0.000 1.006 182 Q N 0.871 120.710 119.800 0.064 0.000 2.235 182 Q HA 0.659 4.999 4.340 0.000 0.000 0.256 182 Q C -0.601 175.455 176.000 0.094 0.000 0.951 182 Q CA -0.507 55.213 55.803 -0.139 0.000 0.890 182 Q CB 1.450 30.017 28.738 -0.284 0.000 1.279 182 Q HN 0.506 nan 8.270 nan 0.000 0.444 183 F N -1.835 118.011 119.950 -0.173 0.000 2.668 183 F HA 0.632 5.159 4.527 0.000 0.000 0.309 183 F C -0.650 175.090 175.800 -0.100 0.000 1.117 183 F CA -1.604 56.333 58.000 -0.105 0.000 0.951 183 F CB 0.466 39.422 39.000 -0.073 0.000 1.323 183 F HN 0.645 nan 8.300 nan 0.000 0.451 184 C N 0.559 119.903 119.300 0.074 0.000 2.466 184 C HA 0.752 5.212 4.460 0.000 0.000 0.379 184 C C -2.340 172.691 174.990 0.069 0.000 1.251 184 C CA -2.002 57.004 59.018 -0.020 0.000 2.263 184 C CB 0.641 28.375 27.740 -0.011 0.000 2.511 184 C HN 0.675 nan 8.230 nan 0.000 0.573 185 P HA 0.165 nan 4.420 nan 0.000 0.265 185 P C -0.012 177.372 177.300 0.139 0.000 1.187 185 P CA 0.739 63.903 63.100 0.108 0.000 0.766 185 P CB 0.488 32.116 31.700 -0.120 0.000 0.820 186 S N 1.151 117.010 115.700 0.264 0.000 2.681 186 S HA 0.487 4.957 4.470 0.000 0.000 0.299 186 S C -0.159 174.546 174.600 0.175 0.000 1.113 186 S CA -0.913 57.383 58.200 0.160 0.000 1.013 186 S CB 0.737 64.015 63.200 0.129 0.000 1.076 186 S HN 0.131 nan 8.310 nan 0.000 0.534 187 V N 0.850 120.804 119.914 0.066 0.000 2.585 187 V HA 0.190 4.310 4.120 0.000 0.000 0.296 187 V C 0.314 176.497 176.094 0.149 0.000 1.035 187 V CA -0.477 61.854 62.300 0.052 0.000 1.084 187 V CB 0.538 32.334 31.823 -0.045 0.000 0.953 187 V HN 1.055 nan 8.190 nan 0.000 0.483 188 C N 8.809 128.230 119.300 0.202 0.000 2.291 188 C HA 0.554 5.014 4.460 0.000 0.000 0.322 188 C C -2.455 172.683 174.990 0.247 0.000 1.205 188 C CA -2.252 56.870 59.018 0.174 0.000 1.495 188 C CB 0.634 28.440 27.740 0.111 0.000 2.127 188 C HN 0.748 nan 8.230 nan 0.000 0.452 189 P HA 0.281 nan 4.420 nan 0.000 0.265 189 P C -0.768 176.770 177.300 0.396 0.000 1.193 189 P CA 0.447 63.767 63.100 0.368 0.000 0.765 189 P CB 0.323 32.118 31.700 0.158 0.000 0.823 190 L N 1.500 123.060 121.223 0.561 0.000 2.465 190 L HA 0.835 5.176 4.340 0.000 0.000 0.257 190 L C -0.904 176.319 176.870 0.589 0.000 0.988 190 L CA -1.444 53.666 54.840 0.450 0.000 0.827 190 L CB 2.164 44.428 42.059 0.342 0.000 1.397 190 L HN 0.176 nan 8.230 nan 0.000 0.410 191 V N -1.267 118.794 119.914 0.244 0.000 2.732 191 V HA 0.737 4.858 4.120 0.000 0.000 0.310 191 V C -2.527 173.401 176.094 -0.278 0.000 1.053 191 V CA -2.246 60.116 62.300 0.103 0.000 0.957 191 V CB 0.952 32.750 31.823 -0.041 0.000 1.018 191 V HN 0.744 nan 8.190 nan 0.000 0.452 192 P HA 0.335 nan 4.420 nan 0.000 0.268 192 P C -0.411 176.546 177.300 -0.572 0.000 1.205 192 P CA 0.468 62.886 63.100 -1.138 0.000 0.771 192 P CB 0.993 31.838 31.700 -1.425 0.000 0.858 193 S N 2.590 118.019 115.700 -0.452 0.000 2.552 193 S HA 0.592 5.062 4.470 0.000 0.000 0.272 193 S C -3.118 171.347 174.600 -0.225 0.000 1.150 193 S CA -1.526 56.506 58.200 -0.280 0.000 0.849 193 S CB 1.145 64.214 63.200 -0.218 0.000 1.113 193 S HN 0.096 nan 8.310 nan 0.000 0.458 194 P HA 0.254 nan 4.420 nan 0.000 0.272 194 P C -0.760 176.470 177.300 -0.117 0.000 1.223 194 P CA -0.504 62.516 63.100 -0.133 0.000 0.784 194 P CB 0.227 31.860 31.700 -0.112 0.000 0.923 195 L N 5.081 126.254 121.223 -0.083 0.000 2.360 195 L HA 0.347 4.687 4.340 0.000 0.000 0.276 195 L C -2.154 174.684 176.870 -0.053 0.000 1.121 195 L CA -1.825 52.981 54.840 -0.057 0.000 0.845 195 L CB -0.552 41.490 42.059 -0.028 0.000 1.143 195 L HN 0.263 nan 8.230 nan 0.000 0.452 196 P HA 0.093 nan 4.420 nan 0.000 0.267 196 P C -0.974 176.327 177.300 0.003 0.000 1.200 196 P CA -0.162 62.902 63.100 -0.060 0.000 0.772 196 P CB 0.312 31.953 31.700 -0.100 0.000 0.855 197 K N 0.969 121.375 120.400 0.010 0.000 2.336 197 K HA -0.052 4.268 4.320 0.000 0.000 0.262 197 K C 1.311 177.958 176.600 0.078 0.000 0.992 197 K CA 0.044 56.362 56.287 0.051 0.000 0.927 197 K CB -0.032 32.494 32.500 0.043 0.000 0.956 197 K HN 0.509 nan 8.250 nan 0.000 0.495 198 H N 1.379 120.461 119.070 0.020 0.000 2.353 198 H HA -0.226 4.330 4.556 0.000 0.000 0.298 198 H C 2.044 177.350 175.328 -0.035 0.000 1.103 198 H CA 2.308 58.366 56.048 0.017 0.000 1.293 198 H CB 0.215 30.003 29.762 0.043 0.000 1.372 198 H HN 0.660 nan 8.280 nan 0.000 0.501 199 Q N -0.781 118.975 119.800 -0.072 0.000 2.124 199 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 199 Q C 1.918 177.827 176.000 -0.151 0.000 0.977 199 Q CA 2.036 57.752 55.803 -0.145 0.000 0.850 199 Q CB 0.048 28.774 28.738 -0.020 0.000 0.901 199 Q HN 0.545 nan 8.270 nan 0.000 0.429 200 T N 1.142 115.659 114.554 -0.062 0.000 2.777 200 T HA -0.091 4.259 4.350 0.000 0.000 0.266 200 T C 1.725 176.382 174.700 -0.072 0.000 1.040 200 T CA 0.984 63.082 62.100 -0.003 0.000 1.141 200 T CB -0.046 68.854 68.868 0.052 0.000 0.868 200 T HN 0.226 nan 8.240 nan 0.000 0.444 201 I N 1.640 122.158 120.570 -0.086 0.000 2.163 201 I HA -0.131 4.040 4.170 0.000 0.000 0.243 201 I C 2.519 178.451 176.117 -0.309 0.000 1.085 201 I CA 1.381 62.616 61.300 -0.108 0.000 1.347 201 I CB -1.112 36.860 38.000 -0.047 0.000 1.044 201 I HN 0.250 nan 8.210 nan 0.000 0.408 202 R N 0.689 120.843 120.500 -0.576 0.000 2.094 202 R HA -0.222 4.118 4.340 0.000 0.000 0.239 202 R C 2.144 178.151 176.300 -0.489 0.000 1.137 202 R CA 1.831 57.382 56.100 -0.916 0.000 0.943 202 R CB -0.409 29.319 30.300 -0.954 0.000 0.850 202 R HN 0.499 nan 8.270 nan 0.000 0.433 203 E N -0.181 119.824 120.200 -0.326 0.000 2.204 203 E HA -0.121 4.229 4.350 0.000 0.000 0.195 203 E C 1.435 177.848 176.600 -0.313 0.000 0.990 203 E CA 1.035 57.312 56.400 -0.206 0.000 0.821 203 E CB 0.060 29.732 29.700 -0.047 0.000 0.750 203 E HN 0.357 nan 8.360 nan 0.000 0.477 204 A N 0.216 122.770 122.820 -0.445 0.000 2.345 204 A HA 0.129 4.449 4.320 0.000 0.000 0.225 204 A C 1.860 179.268 177.584 -0.293 0.000 1.243 204 A CA -0.027 51.696 52.037 -0.523 0.000 0.875 204 A CB 0.202 18.835 19.000 -0.613 0.000 0.929 204 A HN 0.004 nan 8.150 nan 0.000 0.502 205 S N 0.792 116.388 115.700 -0.173 0.000 2.423 205 S HA -0.016 4.454 4.470 0.000 0.000 0.231 205 S C 0.767 175.360 174.600 -0.012 0.000 1.014 205 S CA 0.812 58.985 58.200 -0.046 0.000 0.965 205 S CB -0.077 63.208 63.200 0.142 0.000 0.785 205 S HN 0.653 nan 8.310 nan 0.000 0.495 206 N N 1.134 119.827 118.700 -0.011 0.000 2.636 206 N HA 0.195 4.935 4.740 0.000 0.000 0.287 206 N C -1.452 174.064 175.510 0.010 0.000 1.817 206 N CA 0.041 53.102 53.050 0.017 0.000 0.842 206 N CB 1.495 40.017 38.487 0.058 0.000 1.353 206 N HN -0.004 nan 8.380 nan 0.000 0.500 207 V N 0.974 120.881 119.914 -0.012 0.000 2.432 207 V HA 0.500 4.620 4.120 0.000 0.000 0.275 207 V C 1.413 177.524 176.094 0.028 0.000 1.043 207 V CA 0.008 62.319 62.300 0.019 0.000 0.925 207 V CB 1.227 33.068 31.823 0.031 0.000 0.985 207 V HN 0.501 nan 8.190 nan 0.000 0.466 208 R N 3.794 124.317 120.500 0.038 0.000 2.167 208 R HA 0.201 4.541 4.340 0.000 0.000 0.195 208 R C 1.075 177.399 176.300 0.040 0.000 1.027 208 R CA 0.591 56.711 56.100 0.033 0.000 1.114 208 R CB -0.698 29.619 30.300 0.028 0.000 1.075 208 R HN 0.722 nan 8.270 nan 0.000 0.538 209 N N 1.865 120.593 118.700 0.046 0.000 2.217 209 N HA -0.082 4.658 4.740 0.000 0.000 0.268 209 N C 0.502 176.043 175.510 0.052 0.000 1.290 209 N CA 0.038 53.115 53.050 0.045 0.000 0.831 209 N CB 0.450 38.967 38.487 0.050 0.000 1.057 209 N HN 0.234 nan 8.380 nan 0.000 0.481 210 I N 3.573 124.165 120.570 0.038 0.000 2.286 210 I HA -0.201 3.969 4.170 0.000 0.000 0.248 210 I C 2.246 178.389 176.117 0.042 0.000 1.115 210 I CA 1.167 62.488 61.300 0.036 0.000 1.392 210 I CB -1.634 36.378 38.000 0.019 0.000 1.065 210 I HN 0.570 nan 8.210 nan 0.000 0.418 211 T N 0.603 115.179 114.554 0.036 0.000 2.746 211 T HA -0.199 4.151 4.350 0.000 0.000 0.267 211 T C 2.003 176.728 174.700 0.041 0.000 1.039 211 T CA 1.353 63.470 62.100 0.029 0.000 1.142 211 T CB -0.068 68.811 68.868 0.018 0.000 0.866 211 T HN 0.294 nan 8.240 nan 0.000 0.444 212 K N 0.402 120.845 120.400 0.071 0.000 2.103 212 K HA 0.023 4.344 4.320 0.000 0.000 0.204 212 K C 2.340 179.062 176.600 0.203 0.000 1.052 212 K CA 0.787 57.146 56.287 0.120 0.000 0.945 212 K CB -0.089 32.511 32.500 0.167 0.000 0.722 212 K HN 0.186 nan 8.250 nan 0.000 0.443 213 M N 0.999 120.704 119.600 0.176 0.000 2.149 213 M HA -0.179 4.301 4.480 0.000 0.000 0.261 213 M C 1.833 178.250 176.300 0.194 0.000 1.064 213 M CA 1.625 57.048 55.300 0.206 0.000 1.102 213 M CB -0.544 32.133 32.600 0.128 0.000 1.369 213 M HN 0.110 nan 8.290 nan 0.000 0.408 214 K N 0.538 121.006 120.400 0.113 0.000 2.097 214 K HA -0.190 4.131 4.320 0.000 0.000 0.206 214 K C 1.967 178.604 176.600 0.062 0.000 1.049 214 K CA 1.497 57.834 56.287 0.083 0.000 0.933 214 K CB -0.198 32.324 32.500 0.037 0.000 0.717 214 K HN 0.372 nan 8.250 nan 0.000 0.442 215 K N -0.033 120.367 120.400 -0.001 0.000 2.148 215 K HA -0.149 4.171 4.320 0.000 0.000 0.204 215 K C 1.262 177.750 176.600 -0.187 0.000 1.050 215 K CA 1.438 57.640 56.287 -0.142 0.000 0.942 215 K CB -0.097 32.237 32.500 -0.277 0.000 0.724 215 K HN 0.149 nan 8.250 nan 0.000 0.446 216 Y N 0.749 121.128 120.300 0.132 0.000 2.482 216 Y HA 0.051 4.602 4.550 0.000 0.000 0.270 216 Y C 1.530 177.588 175.900 0.262 0.000 1.152 216 Y CA 0.271 58.488 58.100 0.196 0.000 1.292 216 Y CB 0.189 38.848 38.460 0.332 0.000 1.070 216 Y HN 0.271 nan 8.280 nan 0.000 0.528 217 D N 0.186 120.804 120.400 0.363 0.000 2.123 217 D HA -0.213 4.428 4.640 0.000 0.000 0.196 217 D C 2.192 178.691 176.300 0.332 0.000 0.992 217 D CA 1.964 56.219 54.000 0.424 0.000 0.833 217 D CB 0.023 41.025 40.800 0.337 0.000 0.954 217 D HN 0.241 nan 8.370 nan 0.000 0.455 218 S N -1.866 113.938 115.700 0.174 0.000 2.481 218 S HA -0.066 4.404 4.470 0.000 0.000 0.231 218 S C 1.909 176.489 174.600 -0.033 0.000 0.996 218 S CA 1.036 59.284 58.200 0.081 0.000 0.942 218 S CB -0.356 62.871 63.200 0.046 0.000 0.768 218 S HN 0.179 nan 8.310 nan 0.000 0.520 219 T N 1.107 115.600 114.554 -0.103 0.000 2.857 219 T HA 0.183 4.533 4.350 0.000 0.000 0.266 219 T C 0.829 175.183 174.700 -0.577 0.000 1.048 219 T CA 1.119 62.986 62.100 -0.389 0.000 1.139 219 T CB -0.344 68.187 68.868 -0.562 0.000 0.874 219 T HN 0.577 nan 8.240 nan 0.000 0.455 220 F N -1.126 118.754 119.950 -0.118 0.000 2.717 220 F HA 0.370 4.897 4.527 0.000 0.000 0.297 220 F C -0.012 175.358 175.800 -0.718 0.000 1.113 220 F CA -0.604 57.142 58.000 -0.424 0.000 1.319 220 F CB 0.590 39.261 39.000 -0.547 0.000 1.097 220 F HN 0.067 nan 8.300 nan 0.000 0.595 221 Y N -0.076 120.240 120.300 0.026 0.000 2.524 221 Y HA 0.552 5.102 4.550 0.000 0.000 0.347 221 Y C -1.018 174.724 175.900 -0.262 0.000 1.005 221 Y CA -1.549 56.453 58.100 -0.163 0.000 1.025 221 Y CB 1.873 40.148 38.460 -0.309 0.000 1.275 221 Y HN -0.343 nan 8.280 nan 0.000 0.460 222 L N 3.703 124.835 121.223 -0.151 0.000 2.313 222 L HA 0.492 4.833 4.340 0.000 0.000 0.283 222 L C -1.139 175.553 176.870 -0.296 0.000 1.013 222 L CA -0.558 54.176 54.840 -0.176 0.000 0.816 222 L CB 0.540 42.516 42.059 -0.139 0.000 1.236 222 L HN 0.579 nan 8.230 nan 0.000 0.419 223 H N 5.308 124.381 119.070 0.005 0.000 2.685 223 H HA 0.258 4.814 4.556 0.000 0.000 0.286 223 H C 0.679 175.916 175.328 -0.151 0.000 1.102 223 H CA -0.157 55.815 56.048 -0.126 0.000 1.254 223 H CB 1.155 30.779 29.762 -0.230 0.000 1.397 223 H HN 0.696 nan 8.280 nan 0.000 0.473 224 R N 2.531 122.973 120.500 -0.097 0.000 2.120 224 R HA -0.117 4.223 4.340 0.000 0.000 0.234 224 R C 0.906 177.231 176.300 0.041 0.000 1.123 224 R CA 1.553 57.559 56.100 -0.156 0.000 0.975 224 R CB 0.219 30.294 30.300 -0.375 0.000 0.866 224 R HN 0.576 nan 8.270 nan 0.000 0.446 225 D N -1.140 119.266 120.400 0.010 0.000 2.378 225 D HA -0.174 4.466 4.640 0.000 0.000 0.222 225 D C 0.647 177.011 176.300 0.107 0.000 0.980 225 D CA 1.115 55.179 54.000 0.108 0.000 0.907 225 D CB -0.421 40.361 40.800 -0.030 0.000 0.899 225 D HN 0.572 nan 8.370 nan 0.000 0.527 226 H N -0.244 118.910 119.070 0.140 0.000 2.586 226 H HA 0.185 4.741 4.556 0.000 0.000 0.273 226 H C 0.940 176.342 175.328 0.123 0.000 0.997 226 H CA -0.400 55.705 56.048 0.094 0.000 1.177 226 H CB 1.044 30.861 29.762 0.093 0.000 1.471 226 H HN 0.055 nan 8.280 nan 0.000 0.538 227 V N -0.380 119.711 119.914 0.295 0.000 3.214 227 V HA 0.118 4.239 4.120 0.000 0.000 0.306 227 V C 0.588 176.890 176.094 0.347 0.000 1.078 227 V CA -1.102 61.384 62.300 0.311 0.000 1.077 227 V CB 1.252 33.247 31.823 0.287 0.000 1.121 227 V HN 0.177 nan 8.190 nan 0.000 0.468 228 N N 1.648 120.561 118.700 0.354 0.000 2.415 228 N HA 0.163 4.904 4.740 0.000 0.000 0.250 228 N C 0.330 176.141 175.510 0.502 0.000 1.127 228 N CA -0.072 53.164 53.050 0.311 0.000 0.945 228 N CB -0.073 38.545 38.487 0.219 0.000 1.196 228 N HN 0.762 nan 8.380 nan 0.000 0.499 229 Y N 1.890 122.310 120.300 0.199 0.000 2.315 229 Y HA -0.134 4.416 4.550 0.000 0.000 0.288 229 Y C 1.688 177.653 175.900 0.110 0.000 1.154 229 Y CA 0.902 59.075 58.100 0.122 0.000 1.229 229 Y CB -0.182 38.272 38.460 -0.010 0.000 0.980 229 Y HN 0.635 nan 8.280 nan 0.000 0.540 230 E N -0.106 120.247 120.200 0.256 0.000 2.338 230 E HA -0.174 4.176 4.350 0.000 0.000 0.197 230 E C 1.498 178.161 176.600 0.105 0.000 1.007 230 E CA 0.772 57.254 56.400 0.137 0.000 0.849 230 E CB -0.130 29.625 29.700 0.091 0.000 0.774 230 E HN 0.615 nan 8.360 nan 0.000 0.506 231 E N -0.402 119.888 120.200 0.150 0.000 2.482 231 E HA -0.046 4.304 4.350 0.000 0.000 0.196 231 E C -0.485 175.976 176.600 -0.231 0.000 1.047 231 E CA 0.346 56.718 56.400 -0.047 0.000 0.869 231 E CB 0.249 29.880 29.700 -0.116 0.000 0.836 231 E HN 0.201 nan 8.360 nan 0.000 0.520 232 Y N -0.165 120.149 120.300 0.023 0.000 2.393 232 Y HA 0.458 5.008 4.550 0.000 0.000 0.341 232 Y C 0.819 176.670 175.900 -0.081 0.000 0.988 232 Y CA -0.988 57.112 58.100 0.001 0.000 1.078 232 Y CB 1.746 40.222 38.460 0.028 0.000 1.203 232 Y HN -0.180 nan 8.280 nan 0.000 0.453 233 G N 0.807 109.658 108.800 0.085 0.000 2.507 233 G HA2 0.320 4.280 3.960 0.000 0.000 0.271 233 G HA3 0.320 4.280 3.960 0.000 0.000 0.271 233 G C 0.674 175.580 174.900 0.011 0.000 1.189 233 G CA -0.561 44.555 45.100 0.026 0.000 0.859 233 G HN 0.618 nan 8.290 nan 0.000 0.542 234 V N 0.580 120.478 119.914 -0.026 0.000 2.469 234 V HA -0.128 3.992 4.120 0.000 0.000 0.251 234 V C 2.122 178.235 176.094 0.033 0.000 1.064 234 V CA 2.113 64.392 62.300 -0.036 0.000 1.066 234 V CB -0.234 31.571 31.823 -0.030 0.000 0.667 234 V HN 0.667 nan 8.190 nan 0.000 0.461 235 D N -0.108 120.321 120.400 0.048 0.000 2.340 235 D HA 0.047 4.687 4.640 0.000 0.000 0.220 235 D C 1.105 177.464 176.300 0.098 0.000 1.039 235 D CA 0.285 54.322 54.000 0.061 0.000 0.866 235 D CB -0.066 40.756 40.800 0.037 0.000 0.913 235 D HN 0.578 nan 8.370 nan 0.000 0.523 236 S N -0.156 115.638 115.700 0.156 0.000 2.568 236 S HA -0.030 4.440 4.470 0.000 0.000 0.282 236 S C 1.427 176.171 174.600 0.240 0.000 1.338 236 S CA -0.651 57.681 58.200 0.221 0.000 1.045 236 S CB 1.352 64.785 63.200 0.388 0.000 0.873 236 S HN 0.122 nan 8.310 nan 0.000 0.516 237 L N 2.515 123.869 121.223 0.218 0.000 2.042 237 L HA -0.038 4.302 4.340 0.000 0.000 0.210 237 L C 2.119 179.186 176.870 0.329 0.000 1.076 237 L CA 1.695 56.693 54.840 0.263 0.000 0.749 237 L CB -0.986 41.231 42.059 0.263 0.000 0.893 237 L HN 0.828 nan 8.230 nan 0.000 0.432 238 L N -0.992 120.364 121.223 0.221 0.000 2.079 238 L HA -0.183 4.157 4.340 0.000 0.000 0.210 238 L C 1.872 178.610 176.870 -0.220 0.000 1.081 238 L CA 1.880 56.688 54.840 -0.054 0.000 0.752 238 L CB -0.780 41.115 42.059 -0.272 0.000 0.896 238 L HN 0.266 nan 8.230 nan 0.000 0.433 239 F N -0.970 118.994 119.950 0.024 0.000 2.797 239 F HA 0.070 4.598 4.527 0.000 0.000 0.302 239 F C 2.143 177.965 175.800 0.037 0.000 1.130 239 F CA 0.615 58.595 58.000 -0.033 0.000 1.387 239 F CB -0.388 38.540 39.000 -0.119 0.000 1.107 239 F HN 0.243 nan 8.300 nan 0.000 0.577 240 S N -2.372 113.444 115.700 0.193 0.000 2.540 240 S HA 0.100 4.570 4.470 0.000 0.000 0.218 240 S C 0.215 174.879 174.600 0.105 0.000 0.977 240 S CA -0.324 57.961 58.200 0.142 0.000 0.918 240 S CB -0.735 62.536 63.200 0.119 0.000 0.806 240 S HN 0.124 nan 8.310 nan 0.000 0.496 241 Y N 3.617 123.898 120.300 -0.032 0.000 2.578 241 Y HA 0.210 4.760 4.550 0.000 0.000 0.339 241 Y C -0.925 174.828 175.900 -0.246 0.000 1.231 241 Y CA -1.435 56.553 58.100 -0.187 0.000 1.461 241 Y CB 0.288 38.642 38.460 -0.177 0.000 1.323 241 Y HN 0.096 nan 8.280 nan 0.000 0.590 242 P HA -0.065 nan 4.420 nan 0.000 0.222 242 P C -0.394 176.846 177.300 -0.100 0.000 1.153 242 P CA 1.338 64.312 63.100 -0.210 0.000 0.798 242 P CB 0.782 32.287 31.700 -0.325 0.000 0.796 243 E N -0.538 119.611 120.200 -0.084 0.000 2.369 243 E HA 0.144 4.494 4.350 0.000 0.000 0.270 243 E C 0.216 176.783 176.600 -0.055 0.000 0.909 243 E CA -0.640 55.730 56.400 -0.051 0.000 0.775 243 E CB 1.251 30.927 29.700 -0.040 0.000 1.270 243 E HN -0.190 nan 8.360 nan 0.000 0.445 244 D N 0.420 120.790 120.400 -0.050 0.000 2.144 244 D HA -0.100 4.540 4.640 0.000 0.000 0.199 244 D C 0.671 176.938 176.300 -0.055 0.000 0.984 244 D CA 1.165 55.124 54.000 -0.068 0.000 0.834 244 D CB 0.135 40.912 40.800 -0.038 0.000 0.955 244 D HN 0.158 nan 8.370 nan 0.000 0.465 245 S N 0.181 115.874 115.700 -0.010 0.000 2.416 245 S HA 0.365 4.835 4.470 0.000 0.000 0.287 245 S C -0.192 174.412 174.600 0.006 0.000 1.139 245 S CA -0.529 57.676 58.200 0.009 0.000 1.058 245 S CB -0.261 62.958 63.200 0.032 0.000 0.967 245 S HN -0.013 nan 8.310 nan 0.000 0.495 246 I N 4.823 125.372 120.570 -0.035 0.000 2.406 246 I HA 0.299 4.469 4.170 0.000 0.000 0.290 246 I C 0.250 176.381 176.117 0.023 0.000 0.999 246 I CA -0.677 60.610 61.300 -0.020 0.000 1.124 246 I CB 1.853 39.745 38.000 -0.179 0.000 1.289 246 I HN 0.519 nan 8.210 nan 0.000 0.441 247 Q N 5.054 124.886 119.800 0.054 0.000 2.352 247 Q HA 0.165 4.505 4.340 0.000 0.000 0.260 247 Q C 0.418 176.385 176.000 -0.056 0.000 0.976 247 Q CA 0.049 55.821 55.803 -0.052 0.000 0.881 247 Q CB 1.493 30.202 28.738 -0.049 0.000 1.235 247 Q HN 0.503 nan 8.270 nan 0.000 0.419 248 K N 0.489 120.815 120.400 -0.124 0.000 2.356 248 K HA 0.133 4.453 4.320 0.000 0.000 0.195 248 K C -0.311 176.245 176.600 -0.074 0.000 1.037 248 K CA 0.330 56.552 56.287 -0.109 0.000 1.014 248 K CB 0.841 33.246 32.500 -0.158 0.000 0.815 248 K HN 0.274 nan 8.250 nan 0.000 0.507 249 V N 1.032 120.917 119.914 -0.050 0.000 2.686 249 V HA 0.379 4.499 4.120 0.000 0.000 0.306 249 V C -0.926 175.160 176.094 -0.014 0.000 1.065 249 V CA -1.349 60.956 62.300 0.008 0.000 0.894 249 V CB 1.615 33.499 31.823 0.100 0.000 1.004 249 V HN 0.063 nan 8.190 nan 0.000 0.424 250 A N 5.080 127.901 122.820 0.002 0.000 2.347 250 A HA 0.652 4.972 4.320 0.000 0.000 0.287 250 A C 0.194 177.687 177.584 -0.152 0.000 1.199 250 A CA -0.229 51.752 52.037 -0.094 0.000 0.851 250 A CB 0.016 19.054 19.000 0.065 0.000 1.118 250 A HN 0.772 nan 8.150 nan 0.000 0.525 251 R N 2.494 122.801 120.500 -0.322 0.000 2.371 251 R HA 0.329 4.669 4.340 0.000 0.000 0.312 251 R C -1.796 174.302 176.300 -0.336 0.000 0.980 251 R CA -0.211 55.761 56.100 -0.212 0.000 0.867 251 R CB 1.112 31.289 30.300 -0.206 0.000 1.163 251 R HN 0.771 nan 8.270 nan 0.000 0.492 252 Y N 1.946 122.249 120.300 0.004 0.000 2.491 252 Y HA 0.256 4.806 4.550 0.000 0.000 0.334 252 Y C 0.289 176.143 175.900 -0.076 0.000 0.969 252 Y CA -0.484 57.597 58.100 -0.032 0.000 1.241 252 Y CB 1.182 39.629 38.460 -0.021 0.000 1.105 252 Y HN 0.339 nan 8.280 nan 0.000 0.503 253 E N 2.313 122.498 120.200 -0.024 0.000 2.235 253 E HA 0.561 4.911 4.350 0.000 0.000 0.265 253 E C -0.380 176.045 176.600 -0.290 0.000 0.940 253 E CA -1.201 55.136 56.400 -0.105 0.000 0.819 253 E CB 1.361 31.017 29.700 -0.073 0.000 1.206 253 E HN 0.484 nan 8.360 nan 0.000 0.409 254 R N -0.815 119.396 120.500 -0.482 0.000 3.423 254 R HA -0.140 4.200 4.340 0.000 0.000 0.271 254 R C -0.770 175.103 176.300 -0.712 0.000 1.093 254 R CA 0.029 55.484 56.100 -1.075 0.000 0.730 254 R CB -2.375 27.261 30.300 -1.108 0.000 1.190 254 R HN 0.190 nan 8.270 nan 0.000 0.437 255 V N 0.731 120.268 119.914 -0.629 0.000 2.567 255 V HA 0.312 4.432 4.120 0.000 0.000 0.289 255 V C 0.631 176.360 176.094 -0.609 0.000 1.049 255 V CA -0.259 61.582 62.300 -0.766 0.000 0.969 255 V CB 1.833 32.862 31.823 -1.323 0.000 0.995 255 V HN 0.212 nan 8.190 nan 0.000 0.471 256 Q N 1.552 121.183 119.800 -0.283 0.000 2.421 256 Q HA 0.552 4.892 4.340 0.000 0.000 0.280 256 Q C -1.415 174.620 176.000 0.060 0.000 1.085 256 Q CA -0.805 55.038 55.803 0.065 0.000 0.807 256 Q CB 2.751 31.594 28.738 0.175 0.000 1.405 256 Q HN 0.605 nan 8.270 nan 0.000 0.419 257 F N 1.239 121.294 119.950 0.176 0.000 2.518 257 F HA 0.212 4.739 4.527 0.000 0.000 0.359 257 F C 0.979 176.792 175.800 0.022 0.000 1.118 257 F CA -0.083 57.953 58.000 0.061 0.000 1.287 257 F CB 0.373 39.340 39.000 -0.055 0.000 1.132 257 F HN 0.541 nan 8.300 nan 0.000 0.587 258 A N 1.760 124.666 122.820 0.143 0.000 2.520 258 A HA 0.200 4.520 4.320 0.000 0.000 0.235 258 A C 1.257 178.901 177.584 0.101 0.000 1.065 258 A CA 0.214 52.303 52.037 0.086 0.000 0.764 258 A CB -0.149 18.886 19.000 0.057 0.000 1.002 258 A HN 0.940 nan 8.150 nan 0.000 0.502 259 S N 0.523 116.271 115.700 0.080 0.000 2.515 259 S HA -0.111 4.359 4.470 0.000 0.000 0.231 259 S C 1.397 176.034 174.600 0.061 0.000 0.987 259 S CA 1.116 59.361 58.200 0.076 0.000 0.936 259 S CB -0.481 62.761 63.200 0.070 0.000 0.766 259 S HN 1.371 nan 8.310 nan 0.000 0.528 260 S N 1.625 117.361 115.700 0.059 0.000 2.575 260 S HA 0.272 4.743 4.470 0.000 0.000 0.215 260 S C 0.706 175.342 174.600 0.061 0.000 0.966 260 S CA -0.567 57.665 58.200 0.053 0.000 0.911 260 S CB -1.037 62.191 63.200 0.047 0.000 0.780 260 S HN 0.759 nan 8.310 nan 0.000 0.514 261 I N 0.747 121.358 120.570 0.067 0.000 2.648 261 I HA 0.398 4.568 4.170 0.000 0.000 0.284 261 I C 0.201 176.362 176.117 0.074 0.000 1.153 261 I CA -0.424 60.922 61.300 0.078 0.000 1.426 261 I CB 0.767 38.791 38.000 0.040 0.000 1.381 261 I HN 0.054 nan 8.210 nan 0.000 0.571 262 S N 4.981 120.750 115.700 0.115 0.000 2.489 262 S HA 0.345 4.816 4.470 0.000 0.000 0.277 262 S C 0.792 175.497 174.600 0.176 0.000 1.230 262 S CA -0.408 57.855 58.200 0.105 0.000 1.053 262 S CB 1.312 64.563 63.200 0.085 0.000 0.955 262 S HN 0.772 nan 8.310 nan 0.000 0.488 263 V N 2.400 122.387 119.914 0.122 0.000 3.660 263 V HA 0.477 4.597 4.120 0.000 0.000 0.276 263 V C 0.390 176.549 176.094 0.108 0.000 1.317 263 V CA 0.243 62.650 62.300 0.178 0.000 1.097 263 V CB -0.668 31.185 31.823 0.050 0.000 0.863 263 V HN 0.651 nan 8.190 nan 0.000 0.438 264 K N 1.158 121.585 120.400 0.045 0.000 2.259 264 K HA 0.560 4.880 4.320 0.000 0.000 0.249 264 K C -0.674 175.913 176.600 -0.022 0.000 0.942 264 K CA -0.783 55.501 56.287 -0.004 0.000 0.816 264 K CB 2.549 35.042 32.500 -0.011 0.000 1.155 264 K HN 0.206 nan 8.250 nan 0.000 0.428 265 K N 1.292 121.657 120.400 -0.058 0.000 2.138 265 K HA 0.099 4.419 4.320 0.000 0.000 0.251 265 K C -1.782 174.793 176.600 -0.041 0.000 1.015 265 K CA -1.641 54.608 56.287 -0.063 0.000 0.917 265 K CB 0.237 32.680 32.500 -0.095 0.000 1.021 265 K HN 0.182 nan 8.250 nan 0.000 0.485 266 P HA -0.221 nan 4.420 nan 0.000 0.217 266 P C 0.974 178.257 177.300 -0.028 0.000 1.148 266 P CA 1.404 64.488 63.100 -0.026 0.000 0.828 266 P CB 0.115 31.800 31.700 -0.024 0.000 0.783 267 S N -2.052 113.626 115.700 -0.038 0.000 2.555 267 S HA -0.117 4.353 4.470 0.000 0.000 0.230 267 S C 1.183 175.762 174.600 -0.035 0.000 0.978 267 S CA 0.462 58.640 58.200 -0.037 0.000 0.934 267 S CB -0.733 62.440 63.200 -0.046 0.000 0.766 267 S HN 0.070 nan 8.310 nan 0.000 0.533 268 Q N -1.126 118.653 119.800 -0.035 0.000 2.342 268 Q HA -0.143 4.197 4.340 0.000 0.000 0.196 268 Q C -0.629 175.346 176.000 -0.041 0.000 0.629 268 Q CA 1.058 56.842 55.803 -0.032 0.000 1.365 268 Q CB -1.459 27.265 28.738 -0.024 0.000 1.406 268 Q HN 0.678 nan 8.270 nan 0.000 0.840 269 Q N 1.214 120.980 119.800 -0.057 0.000 2.432 269 Q HA 0.147 4.487 4.340 0.000 0.000 0.264 269 Q C 0.465 176.414 176.000 -0.086 0.000 1.035 269 Q CA 0.134 55.892 55.803 -0.075 0.000 0.908 269 Q CB 0.297 28.973 28.738 -0.103 0.000 1.280 269 Q HN 0.162 nan 8.270 nan 0.000 0.455 270 N N 1.876 120.530 118.700 -0.077 0.000 2.492 270 N HA 0.025 4.765 4.740 0.000 0.000 0.260 270 N C -0.027 175.388 175.510 -0.158 0.000 1.215 270 N CA 0.250 53.266 53.050 -0.058 0.000 0.923 270 N CB 0.711 39.211 38.487 0.022 0.000 1.092 270 N HN 0.182 nan 8.380 nan 0.000 0.448 271 K N 1.249 121.565 120.400 -0.141 0.000 2.258 271 K HA 0.123 4.443 4.320 0.000 0.000 0.264 271 K C -0.260 176.165 176.600 -0.292 0.000 1.007 271 K CA 0.016 56.102 56.287 -0.334 0.000 0.941 271 K CB 0.472 32.702 32.500 -0.450 0.000 0.966 271 K HN 0.518 nan 8.250 nan 0.000 0.480 272 H N 1.394 120.185 119.070 -0.464 0.000 2.481 272 H HA 0.256 4.812 4.556 0.000 0.000 0.333 272 H C -0.818 174.208 175.328 -0.504 0.000 1.066 272 H CA -0.791 55.065 56.048 -0.321 0.000 1.209 272 H CB 0.790 30.455 29.762 -0.162 0.000 1.445 272 H HN 0.310 nan 8.280 nan 0.000 0.488 273 F N 0.956 120.964 119.950 0.096 0.000 2.557 273 F HA 0.472 4.999 4.527 0.000 0.000 0.336 273 F C 0.252 176.087 175.800 0.059 0.000 1.058 273 F CA -0.718 57.333 58.000 0.085 0.000 0.988 273 F CB 2.012 41.039 39.000 0.046 0.000 1.275 273 F HN 0.429 nan 8.300 nan 0.000 0.488 274 S N 0.774 116.667 115.700 0.321 0.000 2.536 274 S HA 0.741 5.211 4.470 0.000 0.000 0.271 274 S C -1.490 173.254 174.600 0.241 0.000 1.134 274 S CA -0.936 57.354 58.200 0.150 0.000 0.897 274 S CB 1.329 64.590 63.200 0.101 0.000 1.094 274 S HN 0.557 nan 8.310 nan 0.000 0.473 275 L N 3.303 124.538 121.223 0.020 0.000 2.295 275 L HA 0.549 4.890 4.340 0.000 0.000 0.285 275 L C -0.036 176.912 176.870 0.131 0.000 1.035 275 L CA -0.554 54.339 54.840 0.089 0.000 0.806 275 L CB 1.026 43.039 42.059 -0.077 0.000 1.214 275 L HN 0.715 nan 8.230 nan 0.000 0.426 276 H N 2.462 121.591 119.070 0.098 0.000 2.495 276 H HA 0.502 5.058 4.556 0.000 0.000 0.348 276 H C -1.039 174.337 175.328 0.080 0.000 1.113 276 H CA -0.778 55.344 56.048 0.123 0.000 1.195 276 H CB 2.741 32.552 29.762 0.082 0.000 1.521 276 H HN 0.224 nan 8.280 nan 0.000 0.509 277 V N 5.266 125.269 119.914 0.148 0.000 2.448 277 V HA 0.335 4.455 4.120 0.000 0.000 0.295 277 V C 0.052 176.163 176.094 0.028 0.000 1.025 277 V CA -0.555 61.757 62.300 0.020 0.000 0.859 277 V CB 1.670 33.418 31.823 -0.126 0.000 0.988 277 V HN 0.551 nan 8.190 nan 0.000 0.431 278 I N 5.361 125.931 120.570 -0.001 0.000 2.436 278 I HA 0.424 4.595 4.170 0.000 0.000 0.289 278 I C -0.834 175.293 176.117 0.017 0.000 1.010 278 I CA -0.727 60.544 61.300 -0.049 0.000 1.098 278 I CB 1.971 39.826 38.000 -0.241 0.000 1.266 278 I HN 0.411 nan 8.210 nan 0.000 0.434 279 L N 6.260 127.452 121.223 -0.051 0.000 2.275 279 L HA 0.847 5.187 4.340 0.000 0.000 0.288 279 L C 0.091 176.789 176.870 -0.286 0.000 1.046 279 L CA 0.388 55.157 54.840 -0.119 0.000 0.805 279 L CB 1.127 43.072 42.059 -0.190 0.000 1.193 279 L HN 0.662 nan 8.230 nan 0.000 0.426 280 G N 3.214 111.712 108.800 -0.504 0.000 2.658 280 G HA2 0.789 4.749 3.960 0.000 0.000 0.292 280 G HA3 0.789 4.749 3.960 0.000 0.000 0.292 280 G C -1.859 172.631 174.900 -0.683 0.000 1.320 280 G CA -0.381 44.073 45.100 -1.076 0.000 0.933 280 G HN 0.909 nan 8.290 nan 0.000 0.476 281 A N -0.002 122.426 122.820 -0.654 0.000 2.318 281 A HA 0.699 5.019 4.320 0.000 0.000 0.324 281 A C -0.492 176.738 177.584 -0.589 0.000 1.170 281 A CA -0.499 51.159 52.037 -0.633 0.000 0.810 281 A CB 1.549 20.229 19.000 -0.533 0.000 1.198 281 A HN 0.927 nan 8.150 nan 0.000 0.484 282 V N 3.546 123.049 119.914 -0.686 0.000 2.432 282 V HA 0.512 4.632 4.120 0.000 0.000 0.275 282 V C 0.319 176.117 176.094 -0.494 0.000 1.043 282 V CA -0.127 61.808 62.300 -0.609 0.000 0.925 282 V CB 0.910 32.103 31.823 -1.049 0.000 0.985 282 V HN 0.995 nan 8.190 nan 0.000 0.466 283 V N 1.247 120.979 119.914 -0.304 0.000 3.102 283 V HA 0.692 4.812 4.120 0.000 0.000 0.312 283 V C -0.662 175.341 176.094 -0.152 0.000 1.135 283 V CA -1.023 61.144 62.300 -0.222 0.000 1.022 283 V CB 2.187 33.892 31.823 -0.198 0.000 1.056 283 V HN 0.684 nan 8.190 nan 0.000 0.436 284 D N 2.683 123.014 120.400 -0.115 0.000 2.343 284 D HA 0.443 5.083 4.640 0.000 0.000 0.255 284 D C -1.496 174.750 176.300 -0.090 0.000 1.187 284 D CA -1.882 52.070 54.000 -0.080 0.000 0.875 284 D CB 1.805 42.571 40.800 -0.057 0.000 1.136 284 D HN 0.433 nan 8.370 nan 0.000 0.469 285 P HA -0.040 nan 4.420 nan 0.000 0.221 285 P C 0.256 177.506 177.300 -0.083 0.000 1.145 285 P CA 1.046 64.086 63.100 -0.101 0.000 0.795 285 P CB -0.409 31.247 31.700 -0.073 0.000 0.775 295 I N -2.001 118.613 120.570 0.073 0.000 2.892 295 I HA 0.831 5.001 4.170 0.000 0.000 0.306 295 I C -2.845 173.318 176.117 0.078 0.000 1.078 295 I CA -3.726 57.616 61.300 0.070 0.000 1.032 295 I CB 0.702 38.738 38.000 0.061 0.000 1.229 295 I HN -0.217 nan 8.210 nan 0.000 0.435 296 P HA 0.304 nan 4.420 nan 0.000 0.267 296 P C -1.555 175.566 177.300 -0.298 0.000 1.205 296 P CA 0.545 63.453 63.100 -0.320 0.000 0.765 296 P CB -0.112 31.240 31.700 -0.581 0.000 0.828 297 Y N -0.521 119.523 120.300 -0.426 0.000 2.641 297 Y HA 0.613 5.163 4.550 0.000 0.000 0.333 297 Y C -1.563 174.295 175.900 -0.068 0.000 1.174 297 Y CA -1.289 56.711 58.100 -0.167 0.000 1.057 297 Y CB 1.080 39.502 38.460 -0.063 0.000 1.322 297 Y HN 0.124 nan 8.280 nan 0.000 0.457 298 D N 1.549 122.089 120.400 0.233 0.000 2.342 298 D HA 0.278 4.918 4.640 0.000 0.000 0.243 298 D C -0.913 175.559 176.300 0.287 0.000 1.019 298 D CA -0.655 53.415 54.000 0.117 0.000 0.864 298 D CB 2.206 43.097 40.800 0.151 0.000 1.315 298 D HN 0.679 nan 8.370 nan 0.000 0.468 299 E N 0.284 120.591 120.200 0.177 0.000 2.390 299 E HA 0.371 4.721 4.350 0.000 0.000 0.261 299 E C -0.620 176.045 176.600 0.109 0.000 1.076 299 E CA -0.491 56.017 56.400 0.180 0.000 0.905 299 E CB 1.150 30.927 29.700 0.128 0.000 0.984 299 E HN 0.087 nan 8.360 nan 0.000 0.427 300 L N 0.960 122.241 121.223 0.098 0.000 2.455 300 L HA 0.409 4.749 4.340 0.000 0.000 0.264 300 L C -1.290 175.616 176.870 0.061 0.000 0.968 300 L CA -0.478 54.404 54.840 0.071 0.000 0.827 300 L CB 1.813 43.932 42.059 0.100 0.000 1.317 300 L HN 0.558 nan 8.230 nan 0.000 0.407 301 A N 4.598 127.447 122.820 0.049 0.000 2.444 301 A HA 0.432 4.752 4.320 0.000 0.000 0.287 301 A C -0.075 177.545 177.584 0.059 0.000 1.195 301 A CA -0.092 51.971 52.037 0.044 0.000 0.858 301 A CB -0.632 18.387 19.000 0.032 0.000 1.117 301 A HN 0.660 nan 8.150 nan 0.000 0.521 302 L N 2.784 124.042 121.223 0.058 0.000 2.470 302 L HA 0.443 4.783 4.340 0.000 0.000 0.243 302 L C 1.968 178.874 176.870 0.061 0.000 1.227 302 L CA 1.359 56.244 54.840 0.076 0.000 0.824 302 L CB 0.227 42.321 42.059 0.059 0.000 1.175 302 L HN 0.788 nan 8.230 nan 0.000 0.503 303 K N 0.822 121.262 120.400 0.066 0.000 2.007 303 K HA -0.128 4.192 4.320 0.000 0.000 0.206 303 K C 1.244 177.861 176.600 0.028 0.000 1.047 303 K CA 1.431 57.741 56.287 0.038 0.000 0.937 303 K CB -1.410 31.108 32.500 0.029 0.000 0.718 303 K HN 0.865 nan 8.250 nan 0.000 0.438 304 N N -0.467 118.251 118.700 0.030 0.000 2.609 304 N HA 0.100 4.840 4.740 0.000 0.000 0.190 304 N C 1.375 176.896 175.510 0.019 0.000 1.157 304 N CA 1.599 54.662 53.050 0.022 0.000 0.918 304 N CB 0.192 38.692 38.487 0.021 0.000 0.978 304 N HN 0.790 nan 8.380 nan 0.000 0.448 305 G N -0.690 108.123 108.800 0.022 0.000 2.376 305 G HA2 -0.285 3.675 3.960 0.000 0.000 0.208 305 G HA3 -0.285 3.675 3.960 0.000 0.000 0.208 305 G C 0.268 175.179 174.900 0.018 0.000 1.032 305 G CA 0.295 45.406 45.100 0.018 0.000 0.641 305 G HN 0.870 nan 8.290 nan 0.000 0.503 306 S N 0.964 116.674 115.700 0.017 0.000 2.617 306 S HA 0.591 5.062 4.470 0.000 0.000 0.255 306 S C 0.747 175.357 174.600 0.017 0.000 1.318 306 S CA 1.125 59.333 58.200 0.014 0.000 0.978 306 S CB 0.659 63.864 63.200 0.008 0.000 0.961 306 S HN 1.820 nan 8.310 nan 0.000 0.582 307 K N -0.391 120.016 120.400 0.013 0.000 2.319 307 K HA 0.575 4.895 4.320 0.000 0.000 0.265 307 K C 0.450 177.056 176.600 0.010 0.000 1.000 307 K CA -0.212 56.086 56.287 0.017 0.000 0.943 307 K CB -0.470 32.039 32.500 0.014 0.000 0.950 307 K HN 1.323 nan 8.250 nan 0.000 0.485 308 G N -0.234 108.578 108.800 0.021 0.000 2.694 308 G HA2 0.625 4.585 3.960 0.000 0.000 0.290 308 G HA3 0.625 4.585 3.960 0.000 0.000 0.290 308 G C -1.397 173.516 174.900 0.021 0.000 1.386 308 G CA -0.764 44.338 45.100 0.004 0.000 0.872 308 G HN 0.487 nan 8.290 nan 0.000 0.475 309 M N 0.800 120.389 119.600 -0.018 0.000 2.259 309 M HA 0.390 4.871 4.480 0.000 0.000 0.304 309 M C -1.143 175.198 176.300 0.068 0.000 1.019 309 M CA -0.575 54.743 55.300 0.031 0.000 0.922 309 M CB 2.086 34.583 32.600 -0.173 0.000 1.600 309 M HN 0.415 nan 8.290 nan 0.000 0.433 310 F N 4.893 124.866 119.950 0.038 0.000 2.377 310 F HA 0.573 5.100 4.527 0.000 0.000 0.360 310 F C -0.693 175.184 175.800 0.129 0.000 1.147 310 F CA -0.593 57.416 58.000 0.015 0.000 1.170 310 F CB 0.328 39.352 39.000 0.039 0.000 1.339 310 F HN 0.284 nan 8.300 nan 0.000 0.552 311 V N 7.011 126.815 119.914 -0.183 0.000 2.461 311 V HA 0.028 4.149 4.120 0.000 0.000 0.275 311 V C -0.204 175.783 176.094 -0.178 0.000 1.047 311 V CA -0.569 61.682 62.300 -0.082 0.000 0.955 311 V CB 0.002 31.750 31.823 -0.125 0.000 0.988 311 V HN 0.412 nan 8.190 nan 0.000 0.471 312 Y N 5.185 125.302 120.300 -0.306 0.000 2.511 312 Y HA 0.209 4.760 4.550 0.000 0.000 0.332 312 Y C 0.963 176.750 175.900 -0.189 0.000 1.177 312 Y CA -0.396 57.475 58.100 -0.380 0.000 1.422 312 Y CB 0.463 38.488 38.460 -0.725 0.000 1.271 312 Y HN 0.481 nan 8.280 nan 0.000 0.550 313 L N 0.668 121.899 121.223 0.013 0.000 2.526 313 L HA 0.270 4.611 4.340 0.000 0.000 0.210 313 L C 0.302 177.325 176.870 0.255 0.000 1.048 313 L CA 0.220 55.134 54.840 0.123 0.000 0.852 313 L CB 0.431 42.496 42.059 0.011 0.000 1.128 313 L HN 0.503 nan 8.230 nan 0.000 0.482 314 Q N 0.133 120.069 119.800 0.226 0.000 2.472 314 Q HA 0.335 4.675 4.340 0.000 0.000 0.281 314 Q C -1.703 174.432 176.000 0.224 0.000 0.997 314 Q CA -0.482 55.458 55.803 0.228 0.000 0.828 314 Q CB 3.035 31.821 28.738 0.081 0.000 1.443 314 Q HN 0.078 nan 8.270 nan 0.000 0.390 315 E N 3.322 123.672 120.200 0.250 0.000 2.292 315 E HA 0.531 4.881 4.350 0.000 0.000 0.272 315 E C -1.512 175.170 176.600 0.136 0.000 0.881 315 E CA -0.410 56.123 56.400 0.221 0.000 0.754 315 E CB 1.740 31.683 29.700 0.405 0.000 1.201 315 E HN 0.614 nan 8.360 nan 0.000 0.425 316 M N 3.024 122.685 119.600 0.101 0.000 2.662 316 M HA 0.499 4.979 4.480 0.000 0.000 0.310 316 M C -0.818 175.533 176.300 0.085 0.000 1.204 316 M CA -0.848 54.507 55.300 0.092 0.000 0.891 316 M CB 2.402 35.057 32.600 0.092 0.000 1.732 316 M HN 0.461 nan 8.290 nan 0.000 0.467 317 K N -0.464 119.937 120.400 0.002 0.000 2.509 317 K HA 0.684 5.004 4.320 0.000 0.000 0.266 317 K C -0.850 175.518 176.600 -0.388 0.000 0.987 317 K CA -0.864 55.251 56.287 -0.286 0.000 0.868 317 K CB 1.731 33.762 32.500 -0.782 0.000 1.421 317 K HN 0.707 nan 8.250 nan 0.000 0.444 318 T N -0.877 113.273 114.554 -0.673 0.000 2.849 318 T HA 0.399 4.749 4.350 0.000 0.000 0.284 318 T C -2.039 172.386 174.700 -0.459 0.000 1.004 318 T CA -1.436 60.185 62.100 -0.799 0.000 1.021 318 T CB 0.637 68.951 68.868 -0.924 0.000 1.013 318 T HN 0.476 nan 8.240 nan 0.000 0.527 319 P HA 0.255 nan 4.420 nan 0.000 0.272 319 P C -2.683 174.485 177.300 -0.219 0.000 1.254 319 P CA -1.496 61.460 63.100 -0.239 0.000 0.795 319 P CB -1.227 30.375 31.700 -0.164 0.000 1.022 320 P HA 0.126 nan 4.420 nan 0.000 0.265 320 P C -0.640 176.568 177.300 -0.153 0.000 1.193 320 P CA 0.791 63.776 63.100 -0.191 0.000 0.765 320 P CB 0.151 31.616 31.700 -0.393 0.000 0.823 321 L N 3.593 124.784 121.223 -0.054 0.000 2.346 321 L HA 0.512 4.852 4.340 0.000 0.000 0.276 321 L C -0.047 176.925 176.870 0.169 0.000 1.006 321 L CA -1.077 53.803 54.840 0.066 0.000 0.817 321 L CB 1.455 43.547 42.059 0.054 0.000 1.272 321 L HN 0.160 nan 8.230 nan 0.000 0.421 322 I N 4.016 124.690 120.570 0.174 0.000 2.353 322 I HA 0.373 4.543 4.170 0.000 0.000 0.293 322 I C -0.027 176.146 176.117 0.093 0.000 0.992 322 I CA -0.467 60.929 61.300 0.160 0.000 1.268 322 I CB 1.600 39.650 38.000 0.083 0.000 1.387 322 I HN 0.335 nan 8.210 nan 0.000 0.478 323 I N 6.196 126.782 120.570 0.028 0.000 2.389 323 I HA 0.372 4.542 4.170 0.000 0.000 0.288 323 I C 0.399 176.375 176.117 -0.235 0.000 0.999 323 I CA -0.640 60.539 61.300 -0.201 0.000 1.129 323 I CB 1.283 38.980 38.000 -0.505 0.000 1.288 323 I HN 0.381 nan 8.210 nan 0.000 0.444 324 R N 3.682 123.924 120.500 -0.430 0.000 2.297 324 R HA 0.540 4.881 4.340 0.000 0.000 0.308 324 R C 0.527 176.583 176.300 -0.407 0.000 1.029 324 R CA -0.394 55.385 56.100 -0.536 0.000 0.929 324 R CB 1.795 31.451 30.300 -1.073 0.000 1.046 324 R HN 0.823 nan 8.270 nan 0.000 0.461 325 G N 1.001 109.674 108.800 -0.212 0.000 2.509 325 G HA2 0.084 4.044 3.960 0.000 0.000 0.269 325 G HA3 0.084 4.044 3.960 0.000 0.000 0.269 325 G C 0.479 175.397 174.900 0.030 0.000 1.416 325 G CA -0.580 44.477 45.100 -0.072 0.000 1.052 325 G HN 0.538 nan 8.290 nan 0.000 0.542 326 R N -0.356 120.203 120.500 0.099 0.000 2.313 326 R HA 0.097 4.438 4.340 0.000 0.000 0.199 326 R C 1.348 177.776 176.300 0.214 0.000 0.958 326 R CA 0.079 56.297 56.100 0.196 0.000 1.047 326 R CB -0.078 30.288 30.300 0.111 0.000 0.955 326 R HN 0.345 nan 8.270 nan 0.000 0.481 327 S N 1.707 117.491 115.700 0.140 0.000 2.558 327 S HA 0.005 4.476 4.470 0.000 0.000 0.293 327 S C -1.472 173.255 174.600 0.211 0.000 1.292 327 S CA -1.231 57.041 58.200 0.119 0.000 1.063 327 S CB 0.788 64.023 63.200 0.058 0.000 0.831 327 S HN -0.039 nan 8.310 nan 0.000 0.499 328 P HA -0.128 nan 4.420 nan 0.000 0.217 328 P C 1.536 178.960 177.300 0.207 0.000 1.148 328 P CA 1.552 64.765 63.100 0.188 0.000 0.828 328 P CB -0.147 31.609 31.700 0.094 0.000 0.783 329 S N -1.891 113.884 115.700 0.124 0.000 2.507 329 S HA -0.058 4.413 4.470 0.000 0.000 0.235 329 S C 1.556 176.188 174.600 0.053 0.000 0.988 329 S CA 0.672 58.920 58.200 0.080 0.000 0.944 329 S CB -1.090 62.135 63.200 0.041 0.000 0.762 329 S HN 0.073 nan 8.310 nan 0.000 0.526 330 N N 0.595 119.318 118.700 0.039 0.000 2.461 330 N HA 0.186 4.926 4.740 0.000 0.000 0.188 330 N C -1.087 174.268 175.510 -0.258 0.000 1.134 330 N CA 0.345 53.315 53.050 -0.135 0.000 0.878 330 N CB -0.042 38.267 38.487 -0.297 0.000 0.972 330 N HN 0.557 nan 8.380 nan 0.000 0.456 331 Y N -1.124 119.254 120.300 0.130 0.000 2.462 331 Y HA 0.463 5.013 4.550 0.000 0.000 0.346 331 Y C 0.954 176.892 175.900 0.062 0.000 0.976 331 Y CA -1.036 57.124 58.100 0.100 0.000 1.044 331 Y CB 1.558 40.061 38.460 0.073 0.000 1.230 331 Y HN -0.159 nan 8.280 nan 0.000 0.455 332 A N 0.771 123.710 122.820 0.198 0.000 2.024 332 A HA -0.197 4.124 4.320 0.000 0.000 0.220 332 A C 2.140 179.786 177.584 0.104 0.000 1.164 332 A CA 2.105 54.214 52.037 0.120 0.000 0.643 332 A CB -0.934 18.124 19.000 0.096 0.000 0.806 332 A HN 0.828 nan 8.150 nan 0.000 0.451 333 S N 0.736 116.510 115.700 0.122 0.000 2.400 333 S HA -0.209 4.262 4.470 0.000 0.000 0.232 333 S C 1.988 176.626 174.600 0.064 0.000 1.025 333 S CA 1.750 59.992 58.200 0.070 0.000 0.993 333 S CB -1.040 62.185 63.200 0.042 0.000 0.808 333 S HN 1.036 nan 8.310 nan 0.000 0.478 334 S N 0.584 116.338 115.700 0.090 0.000 2.507 334 S HA 0.023 4.494 4.470 0.000 0.000 0.235 334 S C 0.962 175.592 174.600 0.050 0.000 0.988 334 S CA 0.055 58.296 58.200 0.069 0.000 0.944 334 S CB -0.354 62.898 63.200 0.087 0.000 0.762 334 S HN 0.479 nan 8.310 nan 0.000 0.526 335 Q N 0.000 119.830 119.800 0.049 0.000 2.315 335 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 335 Q CA 0.000 55.825 55.803 0.036 0.000 1.022 335 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 335 Q HN 0.000 nan 8.270 nan 0.000 0.481