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 2evg_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 0.000 176.149 176.094 0.092 0.000 1.182 33 V CA 0.000 62.331 62.300 0.052 0.000 1.235 33 V CB 0.000 31.839 31.823 0.027 0.000 1.184 34 I N 2.346 122.960 120.570 0.073 0.000 2.389 34 I HA 0.499 4.669 4.170 0.000 0.000 0.288 34 I C -1.051 175.123 176.117 0.095 0.000 0.999 34 I CA -0.410 60.956 61.300 0.111 0.000 1.129 34 I CB 1.839 39.873 38.000 0.055 0.000 1.288 34 I HN 0.060 nan 8.210 nan 0.000 0.444 35 L N 5.994 127.295 121.223 0.131 0.000 2.296 35 L HA 0.517 4.857 4.340 0.000 0.000 0.286 35 L C -0.289 176.641 176.870 0.101 0.000 1.023 35 L CA -0.358 54.550 54.840 0.115 0.000 0.812 35 L CB 1.810 43.946 42.059 0.130 0.000 1.223 35 L HN 0.532 nan 8.230 nan 0.000 0.421 36 T N 2.684 117.275 114.554 0.062 0.000 2.797 36 T HA 0.437 4.787 4.350 0.000 0.000 0.279 36 T C -0.477 174.248 174.700 0.043 0.000 0.991 36 T CA -0.676 61.433 62.100 0.015 0.000 0.979 36 T CB 1.686 70.563 68.868 0.015 0.000 0.943 36 T HN 0.356 nan 8.240 nan 0.000 0.444 37 Q N 1.976 121.787 119.800 0.018 0.000 2.353 37 Q HA 0.444 4.784 4.340 0.000 0.000 0.268 37 Q C -0.985 175.036 176.000 0.036 0.000 1.045 37 Q CA -1.008 54.839 55.803 0.072 0.000 0.811 37 Q CB 2.840 31.686 28.738 0.180 0.000 1.305 37 Q HN 0.460 nan 8.270 nan 0.000 0.447 38 L N 3.341 124.594 121.223 0.050 0.000 2.360 38 L HA 0.199 4.539 4.340 0.000 0.000 0.276 38 L C -0.030 176.869 176.870 0.047 0.000 1.121 38 L CA 0.175 55.041 54.840 0.042 0.000 0.845 38 L CB 0.225 42.309 42.059 0.042 0.000 1.143 38 L HN 0.439 nan 8.230 nan 0.000 0.452 39 N N 3.168 121.890 118.700 0.037 0.000 2.379 39 N HA 0.100 4.840 4.740 0.000 0.000 0.260 39 N C 0.807 176.346 175.510 0.049 0.000 1.254 39 N CA -0.378 52.694 53.050 0.037 0.000 0.958 39 N CB 0.443 38.938 38.487 0.014 0.000 1.208 39 N HN 0.559 nan 8.380 nan 0.000 0.532 40 E N -0.080 120.150 120.200 0.051 0.000 2.153 40 E HA -0.187 4.163 4.350 0.000 0.000 0.194 40 E C 0.129 176.756 176.600 0.046 0.000 0.988 40 E CA 1.163 57.591 56.400 0.047 0.000 0.811 40 E CB -0.013 29.714 29.700 0.045 0.000 0.746 40 E HN 0.567 nan 8.360 nan 0.000 0.466 41 D N -1.242 119.192 120.400 0.058 0.000 2.340 41 D HA 0.061 4.701 4.640 0.000 0.000 0.217 41 D C 1.220 177.551 176.300 0.051 0.000 1.081 41 D CA 0.621 54.653 54.000 0.054 0.000 0.842 41 D CB 0.505 41.345 40.800 0.066 0.000 0.934 41 D HN 0.195 nan 8.370 nan 0.000 0.511 42 G N 0.311 109.142 108.800 0.052 0.000 2.175 42 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 42 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 42 G C 0.591 175.524 174.900 0.055 0.000 0.982 42 G CA 0.485 45.613 45.100 0.046 0.000 0.641 42 G HN 0.759 nan 8.290 nan 0.000 0.527 43 T N -0.404 114.197 114.554 0.078 0.000 2.726 43 T HA 0.575 4.926 4.350 0.000 0.000 0.294 43 T C 0.561 175.305 174.700 0.073 0.000 1.013 43 T CA 0.784 62.944 62.100 0.100 0.000 0.996 43 T CB 1.484 70.466 68.868 0.190 0.000 1.016 43 T HN 1.298 nan 8.240 nan 0.000 0.529 44 T N -1.209 113.385 114.554 0.068 0.000 2.888 44 T HA 0.614 4.964 4.350 0.000 0.000 0.284 44 T C -0.415 174.276 174.700 -0.016 0.000 1.017 44 T CA -0.947 61.165 62.100 0.020 0.000 1.022 44 T CB 1.443 70.321 68.868 0.017 0.000 1.013 44 T HN 0.556 nan 8.240 nan 0.000 0.465 45 S N 2.570 118.199 115.700 -0.119 0.000 2.442 45 S HA 0.464 4.934 4.470 0.000 0.000 0.297 45 S C -0.366 173.966 174.600 -0.445 0.000 1.131 45 S CA -0.973 57.050 58.200 -0.295 0.000 1.092 45 S CB 0.261 63.233 63.200 -0.378 0.000 0.998 45 S HN 0.687 nan 8.310 nan 0.000 0.478 46 N N 2.944 121.441 118.700 -0.338 0.000 2.569 46 N HA 0.232 4.972 4.740 0.000 0.000 0.254 46 N C -1.535 173.950 175.510 -0.040 0.000 1.004 46 N CA -0.208 52.754 53.050 -0.146 0.000 0.904 46 N CB 1.133 39.652 38.487 0.053 0.000 1.165 46 N HN 0.560 nan 8.380 nan 0.000 0.513 47 Y N 2.413 122.820 120.300 0.177 0.000 2.327 47 Y HA 0.370 4.920 4.550 0.000 0.000 0.336 47 Y C 0.280 176.282 175.900 0.169 0.000 1.035 47 Y CA -0.964 57.197 58.100 0.101 0.000 1.165 47 Y CB 0.502 38.982 38.460 0.033 0.000 1.181 47 Y HN 0.384 nan 8.280 nan 0.000 0.494 48 F N -0.165 119.885 119.950 0.167 0.000 2.645 48 F HA 0.505 5.033 4.527 0.001 0.000 0.310 48 F C -1.511 174.325 175.800 0.060 0.000 1.102 48 F CA -1.496 56.553 58.000 0.081 0.000 0.952 48 F CB 1.394 40.420 39.000 0.044 0.000 1.326 48 F HN 0.208 nan 8.300 nan 0.000 0.456 49 D N 1.921 122.423 120.400 0.170 0.000 2.329 49 D HA 0.253 4.893 4.640 0.000 0.000 0.232 49 D C 0.238 176.613 176.300 0.125 0.000 1.088 49 D CA -0.256 53.785 54.000 0.068 0.000 0.835 49 D CB 1.766 42.608 40.800 0.069 0.000 1.078 49 D HN 0.736 nan 8.370 nan 0.000 0.495 50 K N 2.249 122.652 120.400 0.005 0.000 2.442 50 K HA -0.008 4.312 4.320 0.000 0.000 0.198 50 K C 1.657 178.283 176.600 0.044 0.000 1.042 50 K CA 0.509 56.788 56.287 -0.013 0.000 0.958 50 K CB 0.450 32.687 32.500 -0.439 0.000 0.766 50 K HN 0.318 nan 8.250 nan 0.000 0.474 51 R N 0.477 121.018 120.500 0.068 0.000 2.189 51 R HA -0.064 4.277 4.340 0.000 0.000 0.218 51 R C 1.532 177.877 176.300 0.074 0.000 1.074 51 R CA 1.046 57.184 56.100 0.062 0.000 0.991 51 R CB 0.058 30.382 30.300 0.039 0.000 0.883 51 R HN 0.107 nan 8.270 nan 0.000 0.457 52 K N -0.545 119.907 120.400 0.086 0.000 2.399 52 K HA 0.157 4.477 4.320 0.000 0.000 0.196 52 K C -0.260 176.388 176.600 0.080 0.000 1.117 52 K CA 0.009 56.342 56.287 0.076 0.000 0.965 52 K CB 0.684 33.225 32.500 0.068 0.000 0.983 52 K HN -0.098 nan 8.250 nan 0.000 0.531 53 L N 1.368 122.663 121.223 0.120 0.000 2.476 53 L HA 0.345 4.686 4.340 0.000 0.000 0.269 53 L C -1.600 175.332 176.870 0.104 0.000 0.965 53 L CA -0.553 54.333 54.840 0.077 0.000 0.845 53 L CB 1.808 43.888 42.059 0.035 0.000 1.259 53 L HN -0.183 nan 8.230 nan 0.000 0.403 54 K N 5.636 126.058 120.400 0.036 0.000 2.240 54 K HA 0.631 4.951 4.320 0.000 0.000 0.271 54 K C -1.198 175.370 176.600 -0.054 0.000 1.018 54 K CA -0.574 55.738 56.287 0.041 0.000 0.874 54 K CB 0.798 33.323 32.500 0.042 0.000 1.098 54 K HN 0.577 nan 8.250 nan 0.000 0.458 55 I N 3.064 123.602 120.570 -0.053 0.000 2.603 55 I HA 0.315 4.485 4.170 0.000 0.000 0.300 55 I C 0.393 176.497 176.117 -0.022 0.000 1.017 55 I CA -0.977 60.250 61.300 -0.121 0.000 1.098 55 I CB 1.420 39.239 38.000 -0.302 0.000 1.279 55 I HN 0.823 nan 8.210 nan 0.000 0.437 56 A N 6.871 129.673 122.820 -0.031 0.000 2.555 56 A HA 0.225 4.546 4.320 0.000 0.000 0.233 56 A C -1.541 176.043 177.584 -0.001 0.000 1.060 56 A CA -0.415 51.614 52.037 -0.014 0.000 0.759 56 A CB -0.568 18.424 19.000 -0.012 0.000 0.995 56 A HN 0.609 nan 8.150 nan 0.000 0.506 57 P HA -0.110 nan 4.420 nan 0.000 0.218 57 P C 0.924 178.211 177.300 -0.021 0.000 1.148 57 P CA 1.143 64.227 63.100 -0.028 0.000 0.822 57 P CB 0.182 31.854 31.700 -0.046 0.000 0.784 58 R N -1.275 119.228 120.500 0.004 0.000 2.432 58 R HA 0.229 4.569 4.340 0.000 0.000 0.260 58 R C 0.697 177.035 176.300 0.064 0.000 0.935 58 R CA -0.076 56.043 56.100 0.031 0.000 1.080 58 R CB -0.675 29.651 30.300 0.042 0.000 1.155 58 R HN 0.119 nan 8.270 nan 0.000 0.531 59 S N 1.372 117.102 115.700 0.051 0.000 2.558 59 S HA -0.041 4.430 4.470 0.000 0.000 0.288 59 S C 1.625 176.308 174.600 0.139 0.000 1.318 59 S CA 0.345 58.589 58.200 0.073 0.000 1.056 59 S CB 0.882 64.105 63.200 0.039 0.000 0.853 59 S HN 0.495 nan 8.310 nan 0.000 0.505 60 T N 3.702 118.362 114.554 0.177 0.000 2.977 60 T HA -0.066 4.284 4.350 0.000 0.000 0.271 60 T C 1.686 176.552 174.700 0.277 0.000 1.105 60 T CA 1.123 63.394 62.100 0.285 0.000 1.116 60 T CB -0.518 68.472 68.868 0.204 0.000 0.878 60 T HN 0.629 nan 8.240 nan 0.000 0.509 61 L N 0.315 121.651 121.223 0.188 0.000 2.353 61 L HA -0.039 4.302 4.340 0.000 0.000 0.220 61 L C 2.882 179.940 176.870 0.312 0.000 1.133 61 L CA 0.757 55.729 54.840 0.220 0.000 0.798 61 L CB -0.590 41.541 42.059 0.121 0.000 0.922 61 L HN 0.272 nan 8.230 nan 0.000 0.445 62 Q N -0.468 119.459 119.800 0.212 0.000 2.378 62 Q HA 0.042 4.382 4.340 0.000 0.000 0.205 62 Q C 0.081 176.101 176.000 0.034 0.000 0.954 62 Q CA 0.593 56.453 55.803 0.095 0.000 0.901 62 Q CB 0.074 28.779 28.738 -0.056 0.000 0.981 62 Q HN 0.300 nan 8.270 nan 0.000 0.483 63 F N 2.378 122.450 119.950 0.205 0.000 2.411 63 F HA 0.252 4.779 4.527 0.000 0.000 0.350 63 F C 0.631 176.605 175.800 0.290 0.000 1.114 63 F CA -0.235 57.927 58.000 0.270 0.000 1.135 63 F CB 0.775 39.924 39.000 0.248 0.000 1.120 63 F HN -0.153 nan 8.300 nan 0.000 0.495 64 K N 1.242 121.927 120.400 0.474 0.000 2.610 64 K HA 0.545 4.865 4.320 0.000 0.000 0.278 64 K C -2.015 174.695 176.600 0.184 0.000 0.964 64 K CA -0.974 55.428 56.287 0.192 0.000 0.859 64 K CB 1.334 33.928 32.500 0.157 0.000 1.434 64 K HN 0.212 nan 8.250 nan 0.000 0.410 65 V N 1.960 121.883 119.914 0.015 0.000 2.555 65 V HA 0.284 4.405 4.120 0.000 0.000 0.286 65 V C 1.023 177.288 176.094 0.284 0.000 1.044 65 V CA 0.656 63.017 62.300 0.102 0.000 1.026 65 V CB 0.923 32.755 31.823 0.015 0.000 0.981 65 V HN 0.897 nan 8.190 nan 0.000 0.480 66 G N 5.770 114.631 108.800 0.101 0.000 2.543 66 G HA2 0.517 4.478 3.960 0.000 0.000 0.267 66 G HA3 0.517 4.478 3.960 0.000 0.000 0.267 66 G C -2.565 171.756 174.900 -0.964 0.000 1.406 66 G CA -1.086 43.880 45.100 -0.223 0.000 1.048 66 G HN 0.607 nan 8.290 nan 0.000 0.548 67 P HA 0.221 nan 4.420 nan 0.000 0.271 67 P C -2.548 174.227 177.300 -0.875 0.000 1.218 67 P CA -0.940 61.040 63.100 -1.867 0.000 0.780 67 P CB 0.621 31.163 31.700 -1.930 0.000 0.901 68 P HA 0.215 nan 4.420 nan 0.000 0.275 68 P C -0.617 176.508 177.300 -0.293 0.000 1.227 68 P CA 0.033 62.989 63.100 -0.239 0.000 0.781 68 P CB 0.404 32.030 31.700 -0.124 0.000 0.906 69 F N 1.152 120.988 119.950 -0.190 0.000 2.371 69 F HA 0.286 4.814 4.527 0.000 0.000 0.329 69 F C 1.440 177.165 175.800 -0.125 0.000 1.107 69 F CA 0.014 57.911 58.000 -0.170 0.000 1.137 69 F CB 1.046 39.965 39.000 -0.135 0.000 1.214 69 F HN 0.364 nan 8.300 nan 0.000 0.536 70 E N 1.521 121.747 120.200 0.042 0.000 2.343 70 E HA 0.476 4.827 4.350 0.000 0.000 0.270 70 E C -1.571 175.038 176.600 0.015 0.000 0.895 70 E CA -1.287 55.115 56.400 0.004 0.000 0.767 70 E CB 2.274 31.946 29.700 -0.047 0.000 1.248 70 E HN 0.433 nan 8.360 nan 0.000 0.440 71 L N 2.902 124.130 121.223 0.009 0.000 2.499 71 L HA -0.001 4.340 4.340 0.000 0.000 0.273 71 L C 0.230 177.098 176.870 -0.002 0.000 1.195 71 L CA 0.458 55.303 54.840 0.008 0.000 0.882 71 L CB 1.188 43.247 42.059 -0.001 0.000 1.133 71 L HN 0.712 nan 8.230 nan 0.000 0.483 72 V N 4.896 124.819 119.914 0.015 0.000 2.391 72 V HA 0.244 4.364 4.120 0.000 0.000 0.237 72 V C 0.713 176.792 176.094 -0.024 0.000 1.046 72 V CA 1.280 63.594 62.300 0.024 0.000 1.053 72 V CB -0.434 31.451 31.823 0.103 0.000 0.704 72 V HN 1.010 nan 8.190 nan 0.000 0.475 73 R N -1.027 119.435 120.500 -0.064 0.000 2.741 73 R HA 0.377 4.717 4.340 0.000 0.000 0.276 73 R C -2.105 174.042 176.300 -0.254 0.000 1.028 73 R CA -0.853 55.122 56.100 -0.208 0.000 0.865 73 R CB 0.960 31.045 30.300 -0.357 0.000 1.268 73 R HN 0.035 nan 8.270 nan 0.000 0.475 74 D N 0.200 120.452 120.400 -0.247 0.000 2.193 74 D HA 0.325 4.965 4.640 0.000 0.000 0.249 74 D C -0.471 175.677 176.300 -0.254 0.000 1.034 74 D CA -0.060 53.856 54.000 -0.140 0.000 0.902 74 D CB 1.312 42.085 40.800 -0.045 0.000 1.182 74 D HN 0.391 nan 8.370 nan 0.000 0.436 75 Y N -0.151 120.185 120.300 0.059 0.000 2.583 75 Y HA 0.167 4.717 4.550 0.000 0.000 0.116 75 Y C 0.885 176.812 175.900 0.045 0.000 0.926 75 Y CA -0.418 57.721 58.100 0.066 0.000 1.758 75 Y CB -0.087 38.443 38.460 0.116 0.000 1.119 75 Y HN 0.312 nan 8.280 nan 0.000 0.307 76 C N 4.032 123.472 119.300 0.234 0.000 2.499 76 C HA 0.438 4.898 4.460 0.000 0.000 0.386 76 C C -2.262 172.783 174.990 0.092 0.000 1.293 76 C CA -1.946 57.144 59.018 0.120 0.000 1.884 76 C CB -0.618 27.166 27.740 0.073 0.000 2.509 76 C HN 0.226 nan 8.230 nan 0.000 0.566 77 P HA 0.296 nan 4.420 nan 0.000 0.271 77 P C -1.162 176.189 177.300 0.086 0.000 1.218 77 P CA -0.026 63.119 63.100 0.075 0.000 0.780 77 P CB 0.487 32.224 31.700 0.063 0.000 0.901 78 V N 3.086 123.068 119.914 0.114 0.000 2.540 78 V HA 0.505 4.625 4.120 0.000 0.000 0.302 78 V C 0.174 176.390 176.094 0.202 0.000 1.035 78 V CA -0.690 61.707 62.300 0.162 0.000 0.873 78 V CB 1.939 33.888 31.823 0.211 0.000 0.992 78 V HN 0.443 nan 8.190 nan 0.000 0.428 79 V N 0.513 120.565 119.914 0.230 0.000 2.914 79 V HA 0.697 4.818 4.120 0.000 0.000 0.314 79 V C -0.291 175.990 176.094 0.312 0.000 1.084 79 V CA -0.797 61.643 62.300 0.235 0.000 0.963 79 V CB 2.042 33.941 31.823 0.126 0.000 1.025 79 V HN 0.782 nan 8.190 nan 0.000 0.432 80 E N 2.020 122.377 120.200 0.261 0.000 2.360 80 E HA 0.171 4.522 4.350 0.000 0.000 0.269 80 E C 1.276 177.840 176.600 -0.060 0.000 1.022 80 E CA 0.756 57.158 56.400 0.004 0.000 0.887 80 E CB 1.875 31.584 29.700 0.015 0.000 0.990 80 E HN 1.046 nan 8.360 nan 0.000 0.426 81 S N 3.518 119.114 115.700 -0.174 0.000 2.474 81 S HA -0.138 4.332 4.470 0.000 0.000 0.235 81 S C 1.141 175.561 174.600 -0.299 0.000 0.997 81 S CA 1.140 59.221 58.200 -0.199 0.000 0.949 81 S CB -0.121 62.933 63.200 -0.243 0.000 0.766 81 S HN 0.619 nan 8.310 nan 0.000 0.517 82 H N 0.745 119.778 119.070 -0.062 0.000 2.501 82 H HA 0.172 4.728 4.556 0.000 0.000 0.281 82 H C 2.598 177.915 175.328 -0.017 0.000 0.988 82 H CA 1.257 57.283 56.048 -0.036 0.000 1.232 82 H CB -0.082 29.656 29.762 -0.040 0.000 1.455 82 H HN 0.575 nan 8.280 nan 0.000 0.501 83 T N -2.503 112.118 114.554 0.113 0.000 2.904 83 T HA 0.059 4.410 4.350 0.000 0.000 0.267 83 T C 2.007 176.742 174.700 0.058 0.000 1.059 83 T CA 0.985 63.130 62.100 0.075 0.000 1.137 83 T CB -0.388 68.520 68.868 0.067 0.000 0.879 83 T HN 0.550 nan 8.240 nan 0.000 0.467 84 G N 1.812 110.642 108.800 0.051 0.000 2.179 84 G HA2 -0.325 3.636 3.960 0.000 0.000 0.260 84 G HA3 -0.325 3.636 3.960 0.000 0.000 0.260 84 G C 0.180 175.124 174.900 0.074 0.000 0.977 84 G CA 0.207 45.337 45.100 0.050 0.000 0.641 84 G HN 0.919 nan 8.290 nan 0.000 0.533 85 R N 1.139 121.694 120.500 0.091 0.000 2.522 85 R HA 0.334 4.674 4.340 0.000 0.000 0.284 85 R C -0.058 176.327 176.300 0.141 0.000 1.032 85 R CA 0.534 56.698 56.100 0.107 0.000 1.049 85 R CB 0.085 30.456 30.300 0.118 0.000 0.956 85 R HN 0.113 nan 8.270 nan 0.000 0.422 86 T N 5.663 120.286 114.554 0.116 0.000 2.870 86 T HA 0.082 4.432 4.350 0.000 0.000 0.300 86 T C -0.122 174.660 174.700 0.137 0.000 0.989 86 T CA -0.350 61.824 62.100 0.122 0.000 1.139 86 T CB 0.569 69.488 68.868 0.085 0.000 0.920 86 T HN 0.397 nan 8.240 nan 0.000 0.537 87 L N 4.068 125.386 121.223 0.158 0.000 2.278 87 L HA 0.333 4.673 4.340 0.000 0.000 0.287 87 L C -0.088 176.824 176.870 0.070 0.000 1.072 87 L CA -0.361 54.555 54.840 0.127 0.000 0.819 87 L CB 0.612 42.735 42.059 0.107 0.000 1.176 87 L HN 0.478 nan 8.230 nan 0.000 0.435 88 D N 5.291 125.720 120.400 0.047 0.000 2.380 88 D HA 0.307 4.947 4.640 0.000 0.000 0.230 88 D C -0.764 175.542 176.300 0.009 0.000 1.154 88 D CA -0.007 54.010 54.000 0.028 0.000 0.859 88 D CB 0.314 41.128 40.800 0.023 0.000 1.045 88 D HN 0.460 nan 8.370 nan 0.000 0.495 89 L N 3.508 124.744 121.223 0.022 0.000 2.334 89 L HA 0.618 4.958 4.340 0.000 0.000 0.275 89 L C 0.411 177.304 176.870 0.038 0.000 1.036 89 L CA -0.910 53.953 54.840 0.038 0.000 0.807 89 L CB 1.609 43.689 42.059 0.034 0.000 1.231 89 L HN 0.227 nan 8.230 nan 0.000 0.438 90 R N 2.370 122.907 120.500 0.062 0.000 2.510 90 R HA 0.484 4.825 4.340 0.000 0.000 0.287 90 R C -1.289 175.053 176.300 0.069 0.000 1.084 90 R CA -0.543 55.581 56.100 0.040 0.000 0.934 90 R CB 1.397 31.701 30.300 0.007 0.000 1.201 90 R HN 0.562 nan 8.270 nan 0.000 0.431 91 I N 5.524 126.120 120.570 0.044 0.000 2.588 91 I HA 0.148 4.318 4.170 0.000 0.000 0.283 91 I C 0.205 176.312 176.117 -0.016 0.000 1.119 91 I CA 0.122 61.439 61.300 0.028 0.000 1.419 91 I CB 0.852 38.842 38.000 -0.018 0.000 1.394 91 I HN 0.505 nan 8.210 nan 0.000 0.562 92 I N 8.235 128.788 120.570 -0.029 0.000 2.595 92 I HA 0.321 4.492 4.170 0.000 0.000 0.275 92 I C -2.530 173.523 176.117 -0.106 0.000 1.092 92 I CA -1.560 59.705 61.300 -0.058 0.000 1.145 92 I CB 0.991 38.966 38.000 -0.040 0.000 1.276 92 I HN 0.303 nan 8.210 nan 0.000 0.497 93 P HA 0.632 nan 4.420 nan 0.000 0.292 93 P C -1.196 175.954 177.300 -0.250 0.000 1.308 93 P CA -0.947 61.919 63.100 -0.390 0.000 0.933 93 P CB 2.706 33.821 31.700 -0.975 0.000 1.217 94 R N 0.983 121.412 120.500 -0.119 0.000 2.629 94 R HA 0.572 4.913 4.340 0.000 0.000 0.266 94 R C -1.245 175.188 176.300 0.222 0.000 1.051 94 R CA -0.720 55.451 56.100 0.119 0.000 0.895 94 R CB 1.552 31.919 30.300 0.112 0.000 1.246 94 R HN 0.394 nan 8.270 nan 0.000 0.459 95 I N 2.719 123.454 120.570 0.275 0.000 2.359 95 I HA 0.225 4.395 4.170 0.000 0.000 0.294 95 I C -0.057 176.239 176.117 0.298 0.000 0.987 95 I CA -0.267 61.203 61.300 0.283 0.000 1.225 95 I CB 1.773 39.878 38.000 0.175 0.000 1.366 95 I HN 0.612 nan 8.210 nan 0.000 0.466 96 D N 5.130 125.759 120.400 0.382 0.000 2.469 96 D HA 0.192 4.832 4.640 0.000 0.000 0.213 96 D C 0.230 176.869 176.300 0.564 0.000 1.135 96 D CA 0.308 54.607 54.000 0.497 0.000 0.834 96 D CB 0.816 41.913 40.800 0.495 0.000 1.009 96 D HN 0.412 nan 8.370 nan 0.000 0.507 97 R N -1.297 119.475 120.500 0.454 0.000 2.634 97 R HA 0.444 4.785 4.340 0.000 0.000 0.263 97 R C -0.040 176.482 176.300 0.371 0.000 1.060 97 R CA 0.211 56.516 56.100 0.342 0.000 0.898 97 R CB 1.434 31.856 30.300 0.203 0.000 1.253 97 R HN 0.023 nan 8.270 nan 0.000 0.461 98 G N 1.576 110.512 108.800 0.227 0.000 2.218 98 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 98 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 98 G C -0.683 174.051 174.900 -0.277 0.000 0.994 98 G CA -0.011 45.124 45.100 0.057 0.000 0.637 98 G HN 0.345 nan 8.290 nan 0.000 0.505 99 F N 1.479 121.564 119.950 0.225 0.000 2.547 99 F HA 0.599 5.126 4.527 0.000 0.000 0.316 99 F C -0.441 175.585 175.800 0.377 0.000 1.121 99 F CA -0.840 57.317 58.000 0.262 0.000 0.911 99 F CB 2.089 41.210 39.000 0.202 0.000 1.179 99 F HN -0.025 nan 8.300 nan 0.000 0.443 100 D N -0.018 120.619 120.400 0.395 0.000 2.252 100 D HA 0.183 4.823 4.640 0.000 0.000 0.245 100 D C -0.987 175.189 176.300 -0.207 0.000 1.009 100 D CA -0.546 53.570 54.000 0.193 0.000 0.870 100 D CB 1.226 42.058 40.800 0.054 0.000 1.251 100 D HN 0.556 nan 8.370 nan 0.000 0.460 101 H N 2.907 121.280 119.070 -1.161 0.000 2.761 101 H HA 0.275 4.831 4.556 0.000 0.000 0.284 101 H C -0.798 174.097 175.328 -0.721 0.000 1.105 101 H CA -0.653 54.495 56.048 -1.501 0.000 1.352 101 H CB 0.330 28.843 29.762 -2.082 0.000 1.423 101 H HN 0.177 nan 8.280 nan 0.000 0.464 102 I N 4.930 125.235 120.570 -0.441 0.000 2.410 102 I HA 0.037 4.208 4.170 0.000 0.000 0.286 102 I C 0.053 175.996 176.117 -0.290 0.000 1.009 102 I CA -0.783 60.349 61.300 -0.282 0.000 1.111 102 I CB 1.410 39.328 38.000 -0.137 0.000 1.262 102 I HN 0.795 nan 8.210 nan 0.000 0.443 103 D N 7.194 127.423 120.400 -0.285 0.000 2.916 103 D HA -0.201 4.439 4.640 0.000 0.000 0.211 103 D C 0.514 176.663 176.300 -0.252 0.000 1.260 103 D CA 0.858 54.713 54.000 -0.242 0.000 0.711 103 D CB -0.158 40.559 40.800 -0.139 0.000 0.915 103 D HN 0.625 nan 8.370 nan 0.000 0.391 104 E N -1.854 118.103 120.200 -0.404 0.000 3.496 104 E HA -0.241 4.109 4.350 0.000 0.000 0.300 104 E C 0.037 176.556 176.600 -0.134 0.000 0.877 104 E CA 1.232 57.472 56.400 -0.267 0.000 1.050 104 E CB -1.236 28.384 29.700 -0.134 0.000 1.532 104 E HN 0.723 nan 8.360 nan 0.000 0.447 105 E N -0.859 119.236 120.200 -0.175 0.000 2.244 105 E HA 0.487 4.837 4.350 0.000 0.000 0.266 105 E C -0.448 176.077 176.600 -0.125 0.000 0.914 105 E CA -0.731 55.632 56.400 -0.062 0.000 0.794 105 E CB 0.935 30.625 29.700 -0.016 0.000 1.210 105 E HN -0.026 nan 8.360 nan 0.000 0.414 106 W N 1.553 122.897 121.300 0.073 0.000 2.349 106 W HA 0.399 5.060 4.660 0.001 0.000 0.309 106 W C -0.818 175.794 176.519 0.156 0.000 1.083 106 W CA -0.457 56.928 57.345 0.066 0.000 1.224 106 W CB 1.233 30.650 29.460 -0.071 0.000 1.256 106 W HN 0.126 nan 8.180 nan 0.000 0.461 107 V N 4.201 124.348 119.914 0.389 0.000 2.444 107 V HA 0.789 4.910 4.120 0.000 0.000 0.294 107 V C 0.381 176.578 176.094 0.172 0.000 1.022 107 V CA -0.740 61.699 62.300 0.233 0.000 0.850 107 V CB 1.044 32.913 31.823 0.076 0.000 0.992 107 V HN 0.647 nan 8.190 nan 0.000 0.426 108 G N 2.559 111.349 108.800 -0.017 0.000 2.597 108 G HA2 0.672 4.632 3.960 0.000 0.000 0.317 108 G HA3 0.672 4.632 3.960 0.000 0.000 0.317 108 G C -2.021 172.779 174.900 -0.166 0.000 1.230 108 G CA -0.524 44.323 45.100 -0.421 0.000 0.996 108 G HN 0.413 nan 8.290 nan 0.000 0.490 109 Y N -0.148 119.998 120.300 -0.257 0.000 2.350 109 Y HA 0.352 4.902 4.550 0.001 0.000 0.338 109 Y C 1.441 177.308 175.900 -0.056 0.000 0.961 109 Y CA -0.866 57.150 58.100 -0.141 0.000 1.100 109 Y CB 2.569 40.962 38.460 -0.113 0.000 1.179 109 Y HN 0.681 nan 8.280 nan 0.000 0.454 110 K N 2.093 122.497 120.400 0.006 0.000 2.089 110 K HA -0.200 4.120 4.320 0.000 0.000 0.210 110 K C 1.362 178.042 176.600 0.132 0.000 1.048 110 K CA 1.868 58.189 56.287 0.056 0.000 0.926 110 K CB 0.117 32.617 32.500 0.001 0.000 0.714 110 K HN 0.693 nan 8.250 nan 0.000 0.448 111 R N 0.285 120.878 120.500 0.156 0.000 2.307 111 R HA 0.044 4.385 4.340 0.000 0.000 0.199 111 R C -0.094 176.232 176.300 0.043 0.000 1.000 111 R CA 0.179 56.345 56.100 0.109 0.000 1.023 111 R CB -0.021 30.362 30.300 0.139 0.000 0.908 111 R HN 0.208 nan 8.270 nan 0.000 0.473 112 N N -0.206 118.546 118.700 0.087 0.000 2.404 112 N HA 0.186 4.926 4.740 0.000 0.000 0.297 112 N C -0.825 174.760 175.510 0.125 0.000 1.163 112 N CA -0.576 52.474 53.050 0.001 0.000 0.864 112 N CB 0.757 39.246 38.487 0.003 0.000 1.247 112 N HN -0.026 nan 8.380 nan 0.000 0.510 113 Y N 0.504 120.807 120.300 0.006 0.000 2.346 113 Y HA 0.194 4.744 4.550 0.000 0.000 0.330 113 Y C 0.456 176.417 175.900 0.101 0.000 1.178 113 Y CA -0.790 57.306 58.100 -0.007 0.000 1.331 113 Y CB 0.511 38.939 38.460 -0.053 0.000 1.253 113 Y HN 0.434 nan 8.280 nan 0.000 0.529 114 F N -0.602 119.474 119.950 0.210 0.000 2.556 114 F HA 0.737 5.264 4.527 0.000 0.000 0.327 114 F C -0.854 175.056 175.800 0.183 0.000 1.059 114 F CA -1.020 57.106 58.000 0.209 0.000 0.953 114 F CB 1.412 40.611 39.000 0.332 0.000 1.227 114 F HN 0.133 nan 8.300 nan 0.000 0.478 115 T N 3.880 118.715 114.554 0.468 0.000 2.812 115 T HA 0.526 4.876 4.350 0.000 0.000 0.282 115 T C -1.334 173.642 174.700 0.460 0.000 0.990 115 T CA -0.469 61.828 62.100 0.329 0.000 0.960 115 T CB 1.198 70.238 68.868 0.286 0.000 0.948 115 T HN 0.787 nan 8.240 nan 0.000 0.438 116 L N 5.298 126.767 121.223 0.410 0.000 2.349 116 L HA 0.809 5.149 4.340 0.000 0.000 0.278 116 L C -0.626 176.421 176.870 0.295 0.000 0.996 116 L CA -0.863 54.204 54.840 0.379 0.000 0.825 116 L CB 1.004 43.322 42.059 0.430 0.000 1.243 116 L HN 0.522 nan 8.230 nan 0.000 0.412 117 V N 1.247 121.280 119.914 0.198 0.000 2.815 117 V HA 0.886 5.006 4.120 0.000 0.000 0.314 117 V C -0.462 175.671 176.094 0.064 0.000 1.064 117 V CA -0.398 61.983 62.300 0.136 0.000 0.952 117 V CB 1.774 33.666 31.823 0.116 0.000 1.020 117 V HN 0.775 nan 8.190 nan 0.000 0.439 118 S N 1.329 117.066 115.700 0.063 0.000 2.537 118 S HA 0.809 5.279 4.470 0.000 0.000 0.271 118 S C -0.379 174.251 174.600 0.050 0.000 1.148 118 S CA 0.141 58.351 58.200 0.016 0.000 0.868 118 S CB 2.006 65.206 63.200 -0.001 0.000 1.115 118 S HN 1.651 nan 8.310 nan 0.000 0.461 119 T N 0.673 115.248 114.554 0.034 0.000 2.762 119 T HA 0.897 5.247 4.350 0.000 0.000 0.272 119 T C -0.580 174.208 174.700 0.147 0.000 0.982 119 T CA -0.794 61.344 62.100 0.063 0.000 1.013 119 T CB 1.101 69.948 68.868 -0.035 0.000 1.309 119 T HN 0.899 nan 8.240 nan 0.000 0.572 120 F N -1.476 118.421 119.950 -0.088 0.000 2.613 120 F HA 0.916 5.443 4.527 0.000 0.000 0.314 120 F C -0.905 174.790 175.800 -0.176 0.000 1.075 120 F CA -1.077 56.851 58.000 -0.121 0.000 0.945 120 F CB 1.744 40.675 39.000 -0.115 0.000 1.310 120 F HN 0.469 nan 8.300 nan 0.000 0.467 121 E N 0.786 120.863 120.200 -0.204 0.000 2.336 121 E HA 0.373 4.723 4.350 0.000 0.000 0.267 121 E C -1.309 175.134 176.600 -0.262 0.000 0.906 121 E CA -0.719 55.464 56.400 -0.362 0.000 0.781 121 E CB 2.389 31.951 29.700 -0.230 0.000 1.261 121 E HN 0.755 nan 8.360 nan 0.000 0.436 122 T N -1.292 113.048 114.554 -0.356 0.000 2.963 122 T HA 0.513 4.863 4.350 0.000 0.000 0.343 122 T C 0.895 175.502 174.700 -0.155 0.000 1.146 122 T CA -0.338 61.614 62.100 -0.246 0.000 1.016 122 T CB 1.181 69.818 68.868 -0.385 0.000 1.046 122 T HN 0.378 nan 8.240 nan 0.000 0.496 123 A N 3.739 126.507 122.820 -0.087 0.000 1.948 123 A HA -0.149 4.171 4.320 0.000 0.000 0.220 123 A C 2.045 179.609 177.584 -0.033 0.000 1.177 123 A CA 1.660 53.664 52.037 -0.056 0.000 0.636 123 A CB -0.531 18.451 19.000 -0.030 0.000 0.815 123 A HN 0.875 nan 8.150 nan 0.000 0.449 124 N N -1.901 116.793 118.700 -0.010 0.000 2.235 124 N HA 0.147 4.888 4.740 0.000 0.000 0.209 124 N C -0.452 175.089 175.510 0.050 0.000 1.122 124 N CA 0.093 53.157 53.050 0.024 0.000 0.845 124 N CB -0.358 38.157 38.487 0.045 0.000 1.004 124 N HN 0.267 nan 8.380 nan 0.000 0.499 125 C N 2.373 121.690 119.300 0.028 0.000 2.599 125 C HA 0.265 4.725 4.460 0.000 0.000 0.354 125 C C -0.908 174.090 174.990 0.013 0.000 1.092 125 C CA -1.094 57.974 59.018 0.083 0.000 1.280 125 C CB 0.117 27.983 27.740 0.210 0.000 1.829 125 C HN 0.532 nan 8.230 nan 0.000 0.454 126 D N 3.699 124.122 120.400 0.038 0.000 2.362 126 D HA 0.027 4.667 4.640 0.000 0.000 0.242 126 D C 1.110 177.434 176.300 0.041 0.000 1.132 126 D CA -0.543 53.459 54.000 0.003 0.000 0.907 126 D CB 0.993 41.803 40.800 0.016 0.000 1.195 126 D HN 0.459 nan 8.370 nan 0.000 0.429 127 L N 1.325 122.538 121.223 -0.017 0.000 2.012 127 L HA -0.207 4.133 4.340 0.000 0.000 0.210 127 L C 1.622 178.593 176.870 0.169 0.000 1.073 127 L CA 1.939 56.794 54.840 0.025 0.000 0.748 127 L CB -0.670 41.359 42.059 -0.050 0.000 0.891 127 L HN 0.388 nan 8.230 nan 0.000 0.431 128 D N -1.174 119.297 120.400 0.118 0.000 2.117 128 D HA -0.166 4.474 4.640 0.000 0.000 0.197 128 D C 2.029 178.424 176.300 0.158 0.000 0.987 128 D CA 1.896 55.978 54.000 0.136 0.000 0.829 128 D CB -0.321 40.529 40.800 0.084 0.000 0.961 128 D HN 0.400 nan 8.370 nan 0.000 0.460 129 T N 0.745 115.392 114.554 0.155 0.000 2.737 129 T HA -0.132 4.218 4.350 0.000 0.000 0.265 129 T C 1.715 176.571 174.700 0.261 0.000 1.038 129 T CA 0.608 62.805 62.100 0.161 0.000 1.144 129 T CB -0.562 68.391 68.868 0.141 0.000 0.866 129 T HN 0.115 nan 8.240 nan 0.000 0.434 130 F N 1.941 122.002 119.950 0.184 0.000 2.087 130 F HA -0.169 4.358 4.527 0.001 0.000 0.299 130 F C 1.871 177.892 175.800 0.367 0.000 1.100 130 F CA 1.404 59.593 58.000 0.316 0.000 1.226 130 F CB -0.488 38.607 39.000 0.158 0.000 0.983 130 F HN 0.063 nan 8.300 nan 0.000 0.479 131 L N -0.212 121.225 121.223 0.356 0.000 2.201 131 L HA -0.169 4.171 4.340 0.000 0.000 0.212 131 L C 2.166 179.228 176.870 0.321 0.000 1.105 131 L CA 1.289 56.300 54.840 0.285 0.000 0.775 131 L CB -0.569 41.690 42.059 0.333 0.000 0.913 131 L HN 0.111 nan 8.230 nan 0.000 0.440 132 K N -0.883 119.667 120.400 0.251 0.000 2.400 132 K HA 0.081 4.401 4.320 0.000 0.000 0.194 132 K C 0.893 177.542 176.600 0.082 0.000 1.033 132 K CA -0.048 56.336 56.287 0.161 0.000 1.021 132 K CB 0.311 32.798 32.500 -0.023 0.000 0.808 132 K HN 0.154 nan 8.250 nan 0.000 0.505 133 S N 0.499 116.215 115.700 0.027 0.000 2.686 133 S HA 0.276 4.746 4.470 0.000 0.000 0.270 133 S C 0.059 174.511 174.600 -0.246 0.000 1.194 133 S CA -0.865 57.237 58.200 -0.163 0.000 0.990 133 S CB 1.391 64.397 63.200 -0.325 0.000 1.029 133 S HN 0.276 nan 8.310 nan 0.000 0.560 134 S N -0.174 115.243 115.700 -0.472 0.000 2.570 134 S HA 0.827 5.297 4.470 0.000 0.000 0.286 134 S C -1.425 172.788 174.600 -0.644 0.000 1.099 134 S CA -0.788 57.200 58.200 -0.352 0.000 0.913 134 S CB 0.750 63.877 63.200 -0.121 0.000 1.085 134 S HN 0.446 nan 8.310 nan 0.000 0.480 135 F N 0.287 120.249 119.950 0.020 0.000 2.578 135 F HA 0.572 5.099 4.527 0.000 0.000 0.311 135 F C -0.474 175.321 175.800 -0.007 0.000 1.094 135 F CA -0.632 57.395 58.000 0.044 0.000 0.923 135 F CB 2.189 41.277 39.000 0.146 0.000 1.230 135 F HN 0.506 nan 8.300 nan 0.000 0.450 136 D N 2.183 122.686 120.400 0.172 0.000 2.433 136 D HA 0.484 5.124 4.640 0.000 0.000 0.236 136 D C -0.618 175.726 176.300 0.073 0.000 1.026 136 D CA -0.392 53.648 54.000 0.066 0.000 0.884 136 D CB 2.556 43.367 40.800 0.018 0.000 1.384 136 D HN 0.307 nan 8.370 nan 0.000 0.477 137 L N 1.183 122.414 121.223 0.013 0.000 2.331 137 L HA 0.279 4.619 4.340 0.000 0.000 0.278 137 L C 0.358 177.235 176.870 0.012 0.000 1.106 137 L CA -0.506 54.339 54.840 0.008 0.000 0.824 137 L CB 0.698 42.735 42.059 -0.037 0.000 1.142 137 L HN 0.169 nan 8.230 nan 0.000 0.443 138 L N 5.319 126.559 121.223 0.028 0.000 2.302 138 L HA 0.285 4.625 4.340 0.000 0.000 0.285 138 L C 0.110 176.989 176.870 0.015 0.000 1.090 138 L CA -0.336 54.518 54.840 0.022 0.000 0.866 138 L CB 0.861 42.941 42.059 0.035 0.000 1.244 138 L HN 0.476 nan 8.230 nan 0.000 0.435 147 R N 1.124 121.607 120.500 -0.028 0.000 2.518 147 R HA 0.389 4.729 4.340 0.000 0.000 0.296 147 R C -0.892 175.383 176.300 -0.041 0.000 1.080 147 R CA -0.661 55.422 56.100 -0.029 0.000 0.922 147 R CB 2.092 32.374 30.300 -0.029 0.000 1.184 147 R HN 0.257 nan 8.270 nan 0.000 0.445 148 L N 2.947 124.141 121.223 -0.048 0.000 2.289 148 L HA 0.479 4.819 4.340 0.000 0.000 0.285 148 L C 0.448 177.279 176.870 -0.064 0.000 1.049 148 L CA -0.915 53.885 54.840 -0.066 0.000 0.804 148 L CB 1.091 43.096 42.059 -0.090 0.000 1.195 148 L HN 0.229 nan 8.230 nan 0.000 0.428 149 R N 2.428 122.889 120.500 -0.064 0.000 2.347 149 R HA 0.277 4.617 4.340 0.000 0.000 0.304 149 R C -1.024 175.218 176.300 -0.096 0.000 1.072 149 R CA -0.283 55.782 56.100 -0.057 0.000 0.980 149 R CB 0.689 30.962 30.300 -0.045 0.000 0.986 149 R HN 0.375 nan 8.270 nan 0.000 0.448 150 V N 6.492 126.345 119.914 -0.101 0.000 2.521 150 V HA 0.003 4.123 4.120 0.000 0.000 0.286 150 V C 1.039 177.020 176.094 -0.188 0.000 1.034 150 V CA -0.071 62.092 62.300 -0.228 0.000 1.045 150 V CB 1.346 32.976 31.823 -0.321 0.000 0.974 150 V HN 0.814 nan 8.190 nan 0.000 0.480 151 Q N 4.095 123.744 119.800 -0.252 0.000 2.123 151 Q HA 0.079 4.420 4.340 0.000 0.000 0.196 151 Q C 0.064 175.984 176.000 -0.133 0.000 0.958 151 Q CA 1.330 57.055 55.803 -0.131 0.000 0.841 151 Q CB 0.215 28.904 28.738 -0.082 0.000 0.915 151 Q HN 0.917 nan 8.270 nan 0.000 0.455 152 Y N -3.966 116.038 120.300 -0.494 0.000 2.702 152 Y HA 0.560 5.110 4.550 0.000 0.000 0.336 152 Y C -1.321 174.209 175.900 -0.616 0.000 1.203 152 Y CA -1.987 55.657 58.100 -0.760 0.000 1.072 152 Y CB 0.235 37.880 38.460 -1.358 0.000 1.327 152 Y HN -0.232 nan 8.280 nan 0.000 0.456 153 F N 1.510 121.458 119.950 -0.004 0.000 2.425 153 F HA 0.906 5.433 4.527 0.000 0.000 0.331 153 F C 0.362 176.252 175.800 0.151 0.000 1.085 153 F CA -0.226 57.774 58.000 0.000 0.000 1.028 153 F CB 2.077 41.112 39.000 0.058 0.000 1.177 153 F HN 0.872 nan 8.300 nan 0.000 0.487 154 A N 2.678 125.621 122.820 0.205 0.000 2.606 154 A HA 0.797 5.117 4.320 0.000 0.000 0.293 154 A C -1.519 176.249 177.584 0.308 0.000 1.082 154 A CA -0.594 51.642 52.037 0.332 0.000 0.685 154 A CB 1.225 20.497 19.000 0.453 0.000 1.284 154 A HN 0.672 nan 8.150 nan 0.000 0.408 155 I N 0.933 121.680 120.570 0.295 0.000 2.562 155 I HA 0.488 4.658 4.170 0.000 0.000 0.301 155 I C -0.072 176.159 176.117 0.190 0.000 1.003 155 I CA -0.633 60.815 61.300 0.247 0.000 1.127 155 I CB 2.282 40.402 38.000 0.201 0.000 1.304 155 I HN 0.854 nan 8.210 nan 0.000 0.446 156 K N 6.079 126.512 120.400 0.055 0.000 2.443 156 K HA 0.775 5.095 4.320 0.000 0.000 0.251 156 K C -1.137 175.378 176.600 -0.142 0.000 0.972 156 K CA -0.843 55.378 56.287 -0.110 0.000 0.833 156 K CB 2.583 34.864 32.500 -0.365 0.000 1.317 156 K HN 0.605 nan 8.250 nan 0.000 0.441 157 I N -1.889 118.514 120.570 -0.279 0.000 2.693 157 I HA 0.602 4.772 4.170 0.000 0.000 0.303 157 I C -1.204 174.809 176.117 -0.173 0.000 1.025 157 I CA -0.980 60.173 61.300 -0.245 0.000 1.086 157 I CB 2.089 39.833 38.000 -0.426 0.000 1.268 157 I HN 0.612 nan 8.210 nan 0.000 0.440 158 K N 3.050 123.410 120.400 -0.066 0.000 2.512 158 K HA 0.815 5.135 4.320 0.000 0.000 0.263 158 K C -1.365 175.238 176.600 0.005 0.000 0.966 158 K CA -0.942 55.312 56.287 -0.055 0.000 0.851 158 K CB 2.456 34.915 32.500 -0.068 0.000 1.395 158 K HN 0.827 nan 8.250 nan 0.000 0.440 159 A N 1.864 124.677 122.820 -0.011 0.000 2.337 159 A HA 0.667 4.987 4.320 0.000 0.000 0.329 159 A C -1.008 176.651 177.584 0.125 0.000 1.146 159 A CA -0.586 51.501 52.037 0.083 0.000 0.800 159 A CB 0.818 19.814 19.000 -0.007 0.000 1.220 159 A HN 0.611 nan 8.150 nan 0.000 0.472 160 K N 1.026 121.559 120.400 0.222 0.000 2.482 160 K HA 0.279 4.600 4.320 0.000 0.000 0.257 160 K C -1.056 175.723 176.600 0.298 0.000 0.969 160 K CA -1.073 55.316 56.287 0.171 0.000 0.842 160 K CB 1.833 34.325 32.500 -0.014 0.000 1.359 160 K HN 0.719 nan 8.250 nan 0.000 0.441 161 N N 1.857 120.669 118.700 0.186 0.000 2.420 161 N HA -0.047 4.694 4.740 0.000 0.000 0.262 161 N C -0.002 175.522 175.510 0.023 0.000 1.144 161 N CA 0.533 53.597 53.050 0.024 0.000 0.952 161 N CB 1.082 39.549 38.487 -0.033 0.000 1.081 161 N HN 0.583 nan 8.380 nan 0.000 0.480 162 D N 2.253 122.662 120.400 0.016 0.000 2.312 162 D HA -0.065 4.575 4.640 0.000 0.000 0.211 162 D C 0.418 176.732 176.300 0.024 0.000 0.964 162 D CA 0.963 54.995 54.000 0.053 0.000 0.877 162 D CB 0.432 41.260 40.800 0.046 0.000 0.924 162 D HN 0.498 nan 8.370 nan 0.000 0.515 163 D N -0.383 120.015 120.400 -0.002 0.000 2.271 163 D HA -0.062 4.578 4.640 0.000 0.000 0.206 163 D C 1.067 177.365 176.300 -0.003 0.000 0.967 163 D CA 0.895 54.896 54.000 0.001 0.000 0.867 163 D CB 0.062 40.859 40.800 -0.006 0.000 0.960 163 D HN 0.480 nan 8.370 nan 0.000 0.509 164 D N -1.109 119.286 120.400 -0.007 0.000 2.520 164 D HA 0.004 4.644 4.640 0.000 0.000 0.223 164 D C 0.239 176.543 176.300 0.008 0.000 1.186 164 D CA 0.001 54.001 54.000 -0.001 0.000 0.821 164 D CB 0.377 41.171 40.800 -0.010 0.000 1.072 164 D HN -0.156 nan 8.370 nan 0.000 0.518 165 D N -0.627 119.783 120.400 0.016 0.000 3.028 165 D HA -0.158 4.482 4.640 0.000 0.000 0.207 165 D C -0.728 175.574 176.300 0.004 0.000 1.100 165 D CA 1.284 55.292 54.000 0.014 0.000 0.995 165 D CB -1.669 39.140 40.800 0.016 0.000 1.108 165 D HN 0.243 nan 8.370 nan 0.000 0.421 166 T N 1.497 116.060 114.554 0.016 0.000 2.888 166 T HA 0.127 4.477 4.350 0.000 0.000 0.301 166 T C 0.323 175.047 174.700 0.042 0.000 1.001 166 T CA 0.087 62.202 62.100 0.024 0.000 1.147 166 T CB 0.853 69.741 68.868 0.033 0.000 0.931 166 T HN 0.059 nan 8.240 nan 0.000 0.541 167 E N 2.460 122.676 120.200 0.026 0.000 2.331 167 E HA 0.257 4.607 4.350 0.000 0.000 0.272 167 E C -0.180 176.465 176.600 0.075 0.000 1.036 167 E CA -0.458 55.960 56.400 0.031 0.000 0.864 167 E CB 0.711 30.407 29.700 -0.006 0.000 1.035 167 E HN 0.366 nan 8.360 nan 0.000 0.408 168 I N 2.781 123.418 120.570 0.113 0.000 2.433 168 I HA 0.202 4.373 4.170 0.000 0.000 0.292 168 I C 0.043 176.205 176.117 0.076 0.000 1.001 168 I CA -0.931 60.460 61.300 0.153 0.000 1.119 168 I CB 1.320 39.506 38.000 0.309 0.000 1.289 168 I HN 0.371 nan 8.210 nan 0.000 0.438 169 N N 6.063 124.797 118.700 0.056 0.000 2.513 169 N HA 0.350 5.090 4.740 0.000 0.000 0.268 169 N C -0.439 175.052 175.510 -0.033 0.000 1.180 169 N CA -0.060 52.993 53.050 0.005 0.000 0.948 169 N CB 1.350 39.843 38.487 0.011 0.000 1.083 169 N HN 0.434 nan 8.380 nan 0.000 0.455 170 L N 1.084 122.252 121.223 -0.092 0.000 2.334 170 L HA 0.618 4.959 4.340 0.000 0.000 0.272 170 L C 0.077 176.863 176.870 -0.141 0.000 1.020 170 L CA -0.942 53.807 54.840 -0.151 0.000 0.812 170 L CB 1.896 43.838 42.059 -0.196 0.000 1.264 170 L HN 0.110 nan 8.230 nan 0.000 0.439 171 V N 1.841 121.655 119.914 -0.167 0.000 2.962 171 V HA 0.491 4.611 4.120 0.000 0.000 0.313 171 V C -1.099 174.791 176.094 -0.341 0.000 1.099 171 V CA -0.265 61.901 62.300 -0.224 0.000 0.971 171 V CB 2.505 34.245 31.823 -0.139 0.000 1.028 171 V HN 0.835 nan 8.190 nan 0.000 0.430 172 Q N 2.360 121.792 119.800 -0.613 0.000 2.413 172 Q HA 0.596 4.937 4.340 0.000 0.000 0.276 172 Q C -1.765 173.681 176.000 -0.924 0.000 1.099 172 Q CA -0.761 54.560 55.803 -0.803 0.000 0.814 172 Q CB 2.718 30.755 28.738 -1.169 0.000 1.379 172 Q HN 0.861 nan 8.270 nan 0.000 0.436 173 H N -0.754 118.003 119.070 -0.522 0.000 2.737 173 H HA 0.385 4.942 4.556 0.001 0.000 0.358 173 H C -0.136 175.183 175.328 -0.016 0.000 1.187 173 H CA -0.422 55.509 56.048 -0.194 0.000 1.221 173 H CB 1.590 31.340 29.762 -0.021 0.000 1.799 173 H HN 0.682 nan 8.280 nan 0.000 0.568 174 T N -1.749 112.983 114.554 0.297 0.000 2.788 174 T HA 0.373 4.724 4.350 0.000 0.000 0.280 174 T C 1.541 176.328 174.700 0.145 0.000 0.984 174 T CA -0.237 61.988 62.100 0.208 0.000 0.972 174 T CB 0.876 69.847 68.868 0.171 0.000 1.039 174 T HN 0.652 nan 8.240 nan 0.000 0.530 175 A N 0.719 123.598 122.820 0.099 0.000 2.024 175 A HA -0.066 4.254 4.320 0.000 0.000 0.220 175 A C 2.166 179.820 177.584 0.117 0.000 1.164 175 A CA 1.093 53.192 52.037 0.103 0.000 0.643 175 A CB -0.710 18.333 19.000 0.072 0.000 0.806 175 A HN 0.732 nan 8.150 nan 0.000 0.451 176 K N -0.991 119.475 120.400 0.110 0.000 2.504 176 K HA 0.013 4.333 4.320 0.000 0.000 0.195 176 K C 1.125 177.797 176.600 0.120 0.000 1.036 176 K CA 0.660 57.005 56.287 0.098 0.000 0.984 176 K CB -0.418 32.130 32.500 0.081 0.000 0.788 176 K HN 0.642 nan 8.250 nan 0.000 0.488 177 R N 0.535 121.141 120.500 0.177 0.000 3.896 177 R HA -0.287 4.053 4.340 0.000 0.000 0.391 177 R C 0.578 177.024 176.300 0.244 0.000 0.244 177 R CA 2.368 58.581 56.100 0.187 0.000 1.261 177 R CB -1.342 28.984 30.300 0.042 0.000 0.966 177 R HN 0.129 nan 8.270 nan 0.000 0.576 178 D N 0.427 120.901 120.400 0.124 0.000 2.310 178 D HA -0.029 4.611 4.640 0.000 0.000 0.212 178 D C 0.941 177.303 176.300 0.102 0.000 0.965 178 D CA 1.323 55.398 54.000 0.125 0.000 0.879 178 D CB -0.021 40.815 40.800 0.060 0.000 0.921 178 D HN 0.356 nan 8.370 nan 0.000 0.510 179 K N -0.060 120.393 120.400 0.089 0.000 2.417 179 K HA 0.282 4.603 4.320 0.000 0.000 0.196 179 K C 0.926 177.572 176.600 0.076 0.000 1.023 179 K CA -0.166 56.162 56.287 0.068 0.000 1.122 179 K CB 1.191 33.722 32.500 0.051 0.000 0.850 179 K HN -0.011 nan 8.250 nan 0.000 0.521 180 G N 1.805 110.670 108.800 0.108 0.000 3.015 180 G HA2 0.409 4.369 3.960 0.000 0.000 0.281 180 G HA3 0.409 4.369 3.960 0.000 0.000 0.281 180 G C -2.915 172.051 174.900 0.109 0.000 1.386 180 G CA -1.173 43.988 45.100 0.102 0.000 0.959 180 G HN -0.184 nan 8.290 nan 0.000 0.522 181 P HA 0.269 nan 4.420 nan 0.000 0.276 181 P C -0.978 176.375 177.300 0.088 0.000 1.244 181 P CA -0.162 62.992 63.100 0.090 0.000 0.801 181 P CB 1.358 33.106 31.700 0.080 0.000 1.006 182 Q N 0.659 120.448 119.800 -0.020 0.000 2.266 182 Q HA 0.636 4.976 4.340 0.000 0.000 0.261 182 Q C -0.680 175.342 176.000 0.037 0.000 0.985 182 Q CA -0.522 55.144 55.803 -0.229 0.000 0.873 182 Q CB 1.393 29.930 28.738 -0.336 0.000 1.306 182 Q HN 0.501 nan 8.270 nan 0.000 0.447 183 F N -1.600 118.242 119.950 -0.180 0.000 2.668 183 F HA 0.637 5.164 4.527 0.000 0.000 0.309 183 F C -0.669 175.077 175.800 -0.090 0.000 1.117 183 F CA -1.589 56.348 58.000 -0.105 0.000 0.951 183 F CB 0.413 39.367 39.000 -0.077 0.000 1.323 183 F HN 0.626 nan 8.300 nan 0.000 0.451 184 C N 0.596 119.940 119.300 0.073 0.000 2.466 184 C HA 0.749 5.210 4.460 0.000 0.000 0.379 184 C C -2.341 172.698 174.990 0.082 0.000 1.251 184 C CA -2.001 57.010 59.018 -0.012 0.000 2.263 184 C CB 0.640 28.375 27.740 -0.008 0.000 2.511 184 C HN 0.691 nan 8.230 nan 0.000 0.573 185 P HA 0.152 nan 4.420 nan 0.000 0.264 185 P C 0.021 177.405 177.300 0.140 0.000 1.183 185 P CA 0.780 63.949 63.100 0.115 0.000 0.763 185 P CB 0.487 32.117 31.700 -0.117 0.000 0.807 186 S N 1.387 117.244 115.700 0.261 0.000 2.681 186 S HA 0.474 4.944 4.470 0.000 0.000 0.299 186 S C -0.143 174.560 174.600 0.171 0.000 1.113 186 S CA -0.886 57.408 58.200 0.157 0.000 1.013 186 S CB 0.731 64.004 63.200 0.122 0.000 1.076 186 S HN 0.126 nan 8.310 nan 0.000 0.534 187 V N 0.866 120.818 119.914 0.062 0.000 2.572 187 V HA 0.205 4.325 4.120 0.000 0.000 0.291 187 V C 0.297 176.475 176.094 0.140 0.000 1.039 187 V CA -0.496 61.834 62.300 0.050 0.000 1.055 187 V CB 0.538 32.331 31.823 -0.051 0.000 0.969 187 V HN 1.050 nan 8.190 nan 0.000 0.482 188 C N 8.764 128.178 119.300 0.191 0.000 2.291 188 C HA 0.547 5.007 4.460 0.000 0.000 0.322 188 C C -2.444 172.687 174.990 0.236 0.000 1.205 188 C CA -2.240 56.877 59.018 0.164 0.000 1.495 188 C CB 0.630 28.434 27.740 0.106 0.000 2.127 188 C HN 0.749 nan 8.230 nan 0.000 0.452 189 P HA 0.271 nan 4.420 nan 0.000 0.265 189 P C -0.784 176.747 177.300 0.385 0.000 1.193 189 P CA 0.466 63.778 63.100 0.353 0.000 0.765 189 P CB 0.312 32.106 31.700 0.156 0.000 0.823 190 L N 1.561 123.116 121.223 0.554 0.000 2.465 190 L HA 0.825 5.165 4.340 0.000 0.000 0.257 190 L C -0.942 176.290 176.870 0.602 0.000 0.988 190 L CA -1.412 53.701 54.840 0.455 0.000 0.827 190 L CB 2.172 44.440 42.059 0.349 0.000 1.397 190 L HN 0.183 nan 8.230 nan 0.000 0.410 191 V N -1.067 118.997 119.914 0.250 0.000 2.732 191 V HA 0.741 4.861 4.120 0.000 0.000 0.310 191 V C -2.516 173.406 176.094 -0.286 0.000 1.053 191 V CA -2.277 60.081 62.300 0.096 0.000 0.957 191 V CB 0.886 32.679 31.823 -0.050 0.000 1.018 191 V HN 0.741 nan 8.190 nan 0.000 0.452 192 P HA 0.334 nan 4.420 nan 0.000 0.268 192 P C -0.413 176.556 177.300 -0.552 0.000 1.205 192 P CA 0.470 62.905 63.100 -1.108 0.000 0.771 192 P CB 0.915 31.817 31.700 -1.329 0.000 0.858 193 S N 2.411 117.849 115.700 -0.437 0.000 2.552 193 S HA 0.586 5.056 4.470 0.000 0.000 0.272 193 S C -3.086 171.387 174.600 -0.212 0.000 1.150 193 S CA -1.565 56.476 58.200 -0.266 0.000 0.849 193 S CB 1.064 64.143 63.200 -0.203 0.000 1.113 193 S HN 0.091 nan 8.310 nan 0.000 0.458 194 P HA 0.248 nan 4.420 nan 0.000 0.272 194 P C -0.774 176.463 177.300 -0.105 0.000 1.223 194 P CA -0.511 62.515 63.100 -0.123 0.000 0.784 194 P CB 0.232 31.870 31.700 -0.103 0.000 0.923 195 L N 5.073 126.252 121.223 -0.072 0.000 2.360 195 L HA 0.329 4.669 4.340 0.000 0.000 0.276 195 L C -2.117 174.728 176.870 -0.042 0.000 1.121 195 L CA -1.746 53.067 54.840 -0.046 0.000 0.845 195 L CB -0.632 41.415 42.059 -0.021 0.000 1.143 195 L HN 0.272 nan 8.230 nan 0.000 0.452 196 P HA 0.076 nan 4.420 nan 0.000 0.267 196 P C -0.918 176.388 177.300 0.009 0.000 1.200 196 P CA -0.146 62.924 63.100 -0.050 0.000 0.772 196 P CB 0.310 31.961 31.700 -0.082 0.000 0.855 197 K N 1.024 121.432 120.400 0.013 0.000 2.397 197 K HA -0.076 4.244 4.320 0.000 0.000 0.265 197 K C 1.311 177.959 176.600 0.079 0.000 0.982 197 K CA 0.101 56.420 56.287 0.053 0.000 0.931 197 K CB -0.030 32.495 32.500 0.041 0.000 0.943 197 K HN 0.520 nan 8.250 nan 0.000 0.501 198 H N 1.503 120.590 119.070 0.027 0.000 2.353 198 H HA -0.227 4.329 4.556 0.000 0.000 0.298 198 H C 2.052 177.366 175.328 -0.023 0.000 1.103 198 H CA 2.346 58.411 56.048 0.027 0.000 1.293 198 H CB 0.188 29.980 29.762 0.051 0.000 1.372 198 H HN 0.658 nan 8.280 nan 0.000 0.501 199 Q N -0.808 118.938 119.800 -0.090 0.000 2.135 199 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 199 Q C 1.952 177.862 176.000 -0.150 0.000 0.981 199 Q CA 2.110 57.818 55.803 -0.158 0.000 0.856 199 Q CB 0.012 28.732 28.738 -0.030 0.000 0.902 199 Q HN 0.548 nan 8.270 nan 0.000 0.425 200 T N 1.087 115.605 114.554 -0.059 0.000 2.777 200 T HA -0.089 4.261 4.350 0.000 0.000 0.266 200 T C 1.727 176.396 174.700 -0.053 0.000 1.040 200 T CA 0.988 63.093 62.100 0.008 0.000 1.141 200 T CB -0.043 68.853 68.868 0.047 0.000 0.868 200 T HN 0.228 nan 8.240 nan 0.000 0.444 201 I N 1.410 121.939 120.570 -0.069 0.000 2.208 201 I HA -0.115 4.055 4.170 0.000 0.000 0.245 201 I C 2.558 178.520 176.117 -0.258 0.000 1.097 201 I CA 1.328 62.581 61.300 -0.078 0.000 1.363 201 I CB -1.094 36.901 38.000 -0.009 0.000 1.051 201 I HN 0.221 nan 8.210 nan 0.000 0.413 202 R N 1.033 121.222 120.500 -0.518 0.000 2.080 202 R HA -0.208 4.132 4.340 0.000 0.000 0.236 202 R C 2.189 178.193 176.300 -0.492 0.000 1.137 202 R CA 1.878 57.434 56.100 -0.907 0.000 0.943 202 R CB -0.082 29.576 30.300 -1.071 0.000 0.846 202 R HN 0.419 nan 8.270 nan 0.000 0.431 203 E N -0.675 119.345 120.200 -0.300 0.000 2.150 203 E HA -0.139 4.211 4.350 0.000 0.000 0.193 203 E C 1.481 177.947 176.600 -0.224 0.000 0.985 203 E CA 1.075 57.387 56.400 -0.147 0.000 0.814 203 E CB 0.029 29.753 29.700 0.040 0.000 0.752 203 E HN 0.431 nan 8.360 nan 0.000 0.466 204 A N 0.372 122.946 122.820 -0.411 0.000 2.275 204 A HA 0.089 4.409 4.320 0.000 0.000 0.212 204 A C 1.943 179.354 177.584 -0.288 0.000 1.201 204 A CA 0.079 51.779 52.037 -0.561 0.000 0.843 204 A CB 0.112 18.689 19.000 -0.705 0.000 0.873 204 A HN 0.018 nan 8.150 nan 0.000 0.492 205 S N 0.877 116.482 115.700 -0.159 0.000 2.399 205 S HA -0.051 4.419 4.470 0.000 0.000 0.231 205 S C 0.879 175.474 174.600 -0.009 0.000 1.022 205 S CA 0.993 59.171 58.200 -0.037 0.000 0.983 205 S CB -0.094 63.199 63.200 0.156 0.000 0.803 205 S HN 0.669 nan 8.310 nan 0.000 0.480 206 N N 1.110 119.811 118.700 0.002 0.000 2.628 206 N HA 0.209 4.950 4.740 0.000 0.000 0.299 206 N C -1.402 174.122 175.510 0.023 0.000 1.834 206 N CA 0.048 53.114 53.050 0.026 0.000 0.871 206 N CB 1.459 39.986 38.487 0.066 0.000 1.377 206 N HN 0.024 nan 8.380 nan 0.000 0.493 207 V N 1.026 120.942 119.914 0.003 0.000 2.432 207 V HA 0.456 4.577 4.120 0.000 0.000 0.275 207 V C 1.423 177.541 176.094 0.042 0.000 1.043 207 V CA 0.085 62.409 62.300 0.040 0.000 0.925 207 V CB 1.226 33.089 31.823 0.068 0.000 0.985 207 V HN 0.483 nan 8.190 nan 0.000 0.466 208 R N 3.757 124.286 120.500 0.049 0.000 2.194 208 R HA 0.201 4.542 4.340 0.000 0.000 0.194 208 R C 1.040 177.369 176.300 0.048 0.000 0.985 208 R CA 0.504 56.629 56.100 0.041 0.000 1.104 208 R CB -0.606 29.714 30.300 0.033 0.000 1.092 208 R HN 0.704 nan 8.270 nan 0.000 0.555 209 N N 1.893 120.625 118.700 0.053 0.000 2.292 209 N HA -0.068 4.673 4.740 0.000 0.000 0.258 209 N C 0.520 176.064 175.510 0.057 0.000 1.261 209 N CA 0.028 53.108 53.050 0.050 0.000 0.845 209 N CB 0.495 39.013 38.487 0.052 0.000 1.064 209 N HN 0.201 nan 8.380 nan 0.000 0.471 210 I N 3.506 124.101 120.570 0.041 0.000 2.226 210 I HA -0.202 3.969 4.170 0.000 0.000 0.245 210 I C 2.269 178.412 176.117 0.043 0.000 1.100 210 I CA 1.161 62.485 61.300 0.039 0.000 1.374 210 I CB -1.685 36.329 38.000 0.022 0.000 1.057 210 I HN 0.558 nan 8.210 nan 0.000 0.413 211 T N 0.696 115.271 114.554 0.034 0.000 2.746 211 T HA -0.207 4.143 4.350 0.000 0.000 0.267 211 T C 2.015 176.734 174.700 0.032 0.000 1.039 211 T CA 1.420 63.535 62.100 0.025 0.000 1.142 211 T CB -0.076 68.801 68.868 0.014 0.000 0.866 211 T HN 0.291 nan 8.240 nan 0.000 0.444 212 K N 0.359 120.795 120.400 0.059 0.000 2.057 212 K HA 0.012 4.332 4.320 0.000 0.000 0.206 212 K C 2.359 179.063 176.600 0.172 0.000 1.050 212 K CA 0.843 57.185 56.287 0.091 0.000 0.935 212 K CB -0.100 32.485 32.500 0.142 0.000 0.715 212 K HN 0.191 nan 8.250 nan 0.000 0.439 213 M N 0.995 120.703 119.600 0.180 0.000 2.149 213 M HA -0.192 4.288 4.480 0.000 0.000 0.261 213 M C 1.807 178.230 176.300 0.205 0.000 1.064 213 M CA 1.684 57.120 55.300 0.228 0.000 1.102 213 M CB -0.569 32.119 32.600 0.146 0.000 1.369 213 M HN 0.103 nan 8.290 nan 0.000 0.408 214 K N 0.075 120.542 120.400 0.111 0.000 2.097 214 K HA -0.179 4.141 4.320 0.000 0.000 0.206 214 K C 2.021 178.651 176.600 0.050 0.000 1.049 214 K CA 1.189 57.524 56.287 0.079 0.000 0.933 214 K CB -0.187 32.334 32.500 0.035 0.000 0.717 214 K HN 0.247 nan 8.250 nan 0.000 0.442 215 K N 0.237 120.621 120.400 -0.028 0.000 2.103 215 K HA -0.181 4.139 4.320 0.000 0.000 0.207 215 K C 1.275 177.749 176.600 -0.211 0.000 1.048 215 K CA 1.564 57.739 56.287 -0.185 0.000 0.930 215 K CB -0.012 32.264 32.500 -0.372 0.000 0.716 215 K HN 0.214 nan 8.250 nan 0.000 0.444 216 Y N -0.322 120.054 120.300 0.127 0.000 2.462 216 Y HA 0.026 4.576 4.550 0.000 0.000 0.261 216 Y C 1.599 177.641 175.900 0.236 0.000 1.146 216 Y CA 0.211 58.417 58.100 0.178 0.000 1.283 216 Y CB 0.213 38.878 38.460 0.342 0.000 1.090 216 Y HN 0.234 nan 8.280 nan 0.000 0.526 217 D N 0.328 120.945 120.400 0.361 0.000 2.104 217 D HA -0.218 4.422 4.640 0.000 0.000 0.194 217 D C 2.216 178.717 176.300 0.334 0.000 0.994 217 D CA 2.029 56.286 54.000 0.429 0.000 0.830 217 D CB 0.025 41.027 40.800 0.337 0.000 0.959 217 D HN 0.241 nan 8.370 nan 0.000 0.452 218 S N -1.799 114.007 115.700 0.178 0.000 2.453 218 S HA -0.090 4.380 4.470 0.000 0.000 0.231 218 S C 1.952 176.539 174.600 -0.022 0.000 1.005 218 S CA 1.200 59.456 58.200 0.093 0.000 0.949 218 S CB -0.463 62.770 63.200 0.055 0.000 0.774 218 S HN 0.197 nan 8.310 nan 0.000 0.510 219 T N 1.034 115.522 114.554 -0.109 0.000 2.857 219 T HA 0.194 4.545 4.350 0.000 0.000 0.266 219 T C 0.901 175.286 174.700 -0.524 0.000 1.048 219 T CA 1.111 62.982 62.100 -0.382 0.000 1.139 219 T CB -0.347 68.168 68.868 -0.589 0.000 0.874 219 T HN 0.572 nan 8.240 nan 0.000 0.455 220 F N -1.103 118.773 119.950 -0.123 0.000 2.717 220 F HA 0.359 4.887 4.527 0.000 0.000 0.297 220 F C 0.001 175.374 175.800 -0.712 0.000 1.113 220 F CA -0.577 57.161 58.000 -0.437 0.000 1.319 220 F CB 0.587 39.242 39.000 -0.576 0.000 1.097 220 F HN 0.071 nan 8.300 nan 0.000 0.595 221 Y N 0.005 120.333 120.300 0.048 0.000 2.524 221 Y HA 0.541 5.091 4.550 0.000 0.000 0.347 221 Y C -0.976 174.787 175.900 -0.228 0.000 1.005 221 Y CA -1.558 56.455 58.100 -0.145 0.000 1.025 221 Y CB 1.869 40.159 38.460 -0.283 0.000 1.275 221 Y HN -0.336 nan 8.280 nan 0.000 0.460 222 L N 3.864 125.003 121.223 -0.140 0.000 2.305 222 L HA 0.478 4.819 4.340 0.000 0.000 0.284 222 L C -1.069 175.605 176.870 -0.328 0.000 1.013 222 L CA -0.523 54.215 54.840 -0.170 0.000 0.819 222 L CB 0.492 42.468 42.059 -0.139 0.000 1.227 222 L HN 0.584 nan 8.230 nan 0.000 0.417 223 H N 5.410 124.447 119.070 -0.054 0.000 2.724 223 H HA 0.236 4.793 4.556 0.000 0.000 0.278 223 H C 0.710 175.918 175.328 -0.199 0.000 1.159 223 H CA -0.169 55.755 56.048 -0.206 0.000 1.254 223 H CB 1.041 30.545 29.762 -0.430 0.000 1.412 223 H HN 0.709 nan 8.280 nan 0.000 0.488 224 R N 2.520 122.945 120.500 -0.124 0.000 2.127 224 R HA -0.129 4.211 4.340 0.000 0.000 0.238 224 R C 1.071 177.407 176.300 0.060 0.000 1.134 224 R CA 1.725 57.730 56.100 -0.157 0.000 0.975 224 R CB 0.179 30.263 30.300 -0.360 0.000 0.865 224 R HN 0.595 nan 8.270 nan 0.000 0.447 225 D N -1.094 119.338 120.400 0.053 0.000 2.351 225 D HA -0.187 4.454 4.640 0.000 0.000 0.216 225 D C 0.688 177.134 176.300 0.244 0.000 0.968 225 D CA 1.210 55.326 54.000 0.194 0.000 0.899 225 D CB -0.469 40.377 40.800 0.077 0.000 0.907 225 D HN 0.589 nan 8.370 nan 0.000 0.514 226 H N -0.165 118.991 119.070 0.143 0.000 2.551 226 H HA 0.191 4.747 4.556 0.000 0.000 0.271 226 H C 0.912 176.314 175.328 0.123 0.000 0.984 226 H CA -0.443 55.661 56.048 0.093 0.000 1.164 226 H CB 1.020 30.832 29.762 0.083 0.000 1.437 226 H HN 0.056 nan 8.280 nan 0.000 0.550 227 V N -0.335 119.761 119.914 0.303 0.000 3.083 227 V HA 0.121 4.241 4.120 0.000 0.000 0.306 227 V C 0.567 176.873 176.094 0.352 0.000 1.077 227 V CA -1.103 61.384 62.300 0.312 0.000 1.073 227 V CB 1.338 33.329 31.823 0.280 0.000 1.081 227 V HN 0.173 nan 8.190 nan 0.000 0.474 228 N N 1.802 120.715 118.700 0.355 0.000 2.415 228 N HA 0.165 4.905 4.740 0.000 0.000 0.250 228 N C 0.327 176.136 175.510 0.498 0.000 1.127 228 N CA -0.081 53.154 53.050 0.307 0.000 0.945 228 N CB -0.021 38.593 38.487 0.211 0.000 1.196 228 N HN 0.765 nan 8.380 nan 0.000 0.499 229 Y N 1.926 122.346 120.300 0.201 0.000 2.315 229 Y HA -0.118 4.432 4.550 0.000 0.000 0.288 229 Y C 1.680 177.648 175.900 0.113 0.000 1.154 229 Y CA 0.859 59.036 58.100 0.127 0.000 1.229 229 Y CB -0.185 38.270 38.460 -0.008 0.000 0.980 229 Y HN 0.633 nan 8.280 nan 0.000 0.540 230 E N -0.056 120.295 120.200 0.252 0.000 2.338 230 E HA -0.174 4.176 4.350 0.000 0.000 0.197 230 E C 1.474 178.134 176.600 0.100 0.000 1.007 230 E CA 0.772 57.251 56.400 0.132 0.000 0.849 230 E CB -0.140 29.612 29.700 0.086 0.000 0.774 230 E HN 0.613 nan 8.360 nan 0.000 0.506 231 E N -0.374 119.912 120.200 0.143 0.000 2.482 231 E HA -0.049 4.301 4.350 0.000 0.000 0.196 231 E C -0.492 175.956 176.600 -0.253 0.000 1.047 231 E CA 0.360 56.725 56.400 -0.058 0.000 0.869 231 E CB 0.233 29.856 29.700 -0.129 0.000 0.836 231 E HN 0.208 nan 8.360 nan 0.000 0.520 232 Y N -0.223 120.091 120.300 0.024 0.000 2.393 232 Y HA 0.459 5.009 4.550 0.000 0.000 0.341 232 Y C 0.815 176.670 175.900 -0.076 0.000 0.988 232 Y CA -1.008 57.093 58.100 0.003 0.000 1.078 232 Y CB 1.741 40.223 38.460 0.036 0.000 1.203 232 Y HN -0.182 nan 8.280 nan 0.000 0.453 233 G N 0.779 109.630 108.800 0.085 0.000 2.507 233 G HA2 0.320 4.281 3.960 0.000 0.000 0.271 233 G HA3 0.320 4.281 3.960 0.000 0.000 0.271 233 G C 0.682 175.590 174.900 0.014 0.000 1.189 233 G CA -0.554 44.563 45.100 0.029 0.000 0.859 233 G HN 0.621 nan 8.290 nan 0.000 0.542 234 V N 1.047 120.949 119.914 -0.021 0.000 2.469 234 V HA -0.153 3.967 4.120 0.000 0.000 0.251 234 V C 2.454 178.569 176.094 0.034 0.000 1.064 234 V CA 2.355 64.637 62.300 -0.030 0.000 1.066 234 V CB -0.346 31.462 31.823 -0.024 0.000 0.667 234 V HN 0.910 nan 8.190 nan 0.000 0.461 235 D N 0.067 120.497 120.400 0.050 0.000 2.340 235 D HA -0.033 4.607 4.640 0.000 0.000 0.220 235 D C 1.101 177.461 176.300 0.100 0.000 1.039 235 D CA 0.637 54.675 54.000 0.063 0.000 0.866 235 D CB -0.176 40.649 40.800 0.042 0.000 0.913 235 D HN 0.558 nan 8.370 nan 0.000 0.523 236 S N 0.274 116.067 115.700 0.155 0.000 2.568 236 S HA 0.013 4.483 4.470 0.000 0.000 0.282 236 S C 1.306 176.049 174.600 0.238 0.000 1.338 236 S CA -0.790 57.540 58.200 0.217 0.000 1.045 236 S CB 1.530 64.956 63.200 0.377 0.000 0.873 236 S HN 0.137 nan 8.310 nan 0.000 0.516 237 L N 2.724 124.074 121.223 0.212 0.000 2.042 237 L HA -0.054 4.287 4.340 0.000 0.000 0.210 237 L C 2.145 179.203 176.870 0.313 0.000 1.076 237 L CA 1.752 56.745 54.840 0.256 0.000 0.749 237 L CB -1.043 41.167 42.059 0.252 0.000 0.893 237 L HN 0.832 nan 8.230 nan 0.000 0.432 238 L N -0.939 120.406 121.223 0.203 0.000 2.081 238 L HA -0.211 4.130 4.340 0.000 0.000 0.212 238 L C 1.873 178.593 176.870 -0.251 0.000 1.080 238 L CA 1.916 56.707 54.840 -0.081 0.000 0.754 238 L CB -0.765 41.116 42.059 -0.296 0.000 0.893 238 L HN 0.278 nan 8.230 nan 0.000 0.433 239 F N -1.111 118.852 119.950 0.022 0.000 2.797 239 F HA 0.083 4.610 4.527 0.000 0.000 0.302 239 F C 2.102 177.925 175.800 0.037 0.000 1.130 239 F CA 0.584 58.564 58.000 -0.034 0.000 1.387 239 F CB -0.382 38.550 39.000 -0.114 0.000 1.107 239 F HN 0.239 nan 8.300 nan 0.000 0.577 240 S N -2.429 113.384 115.700 0.189 0.000 2.540 240 S HA 0.118 4.588 4.470 0.000 0.000 0.218 240 S C 0.197 174.859 174.600 0.103 0.000 0.977 240 S CA -0.328 57.957 58.200 0.142 0.000 0.918 240 S CB -0.714 62.559 63.200 0.121 0.000 0.806 240 S HN 0.121 nan 8.310 nan 0.000 0.496 241 Y N 3.627 123.907 120.300 -0.034 0.000 2.480 241 Y HA 0.221 4.771 4.550 0.000 0.000 0.338 241 Y C -0.922 174.830 175.900 -0.247 0.000 1.220 241 Y CA -1.393 56.596 58.100 -0.187 0.000 1.430 241 Y CB 0.330 38.685 38.460 -0.175 0.000 1.311 241 Y HN 0.097 nan 8.280 nan 0.000 0.575 242 P HA -0.055 nan 4.420 nan 0.000 0.222 242 P C -0.428 176.809 177.300 -0.106 0.000 1.153 242 P CA 1.300 64.272 63.100 -0.215 0.000 0.798 242 P CB 0.814 32.315 31.700 -0.331 0.000 0.796 243 E N -0.553 119.592 120.200 -0.092 0.000 2.369 243 E HA 0.147 4.497 4.350 0.000 0.000 0.270 243 E C 0.155 176.715 176.600 -0.066 0.000 0.909 243 E CA -0.640 55.725 56.400 -0.059 0.000 0.775 243 E CB 1.198 30.867 29.700 -0.051 0.000 1.270 243 E HN -0.213 nan 8.360 nan 0.000 0.445 244 D N 0.430 120.795 120.400 -0.059 0.000 2.144 244 D HA -0.098 4.542 4.640 0.000 0.000 0.199 244 D C 0.663 176.907 176.300 -0.094 0.000 0.984 244 D CA 1.188 55.142 54.000 -0.078 0.000 0.834 244 D CB 0.118 40.899 40.800 -0.031 0.000 0.955 244 D HN 0.155 nan 8.370 nan 0.000 0.465 245 S N 0.158 115.818 115.700 -0.066 0.000 2.416 245 S HA 0.355 4.825 4.470 0.000 0.000 0.287 245 S C -0.180 174.387 174.600 -0.057 0.000 1.139 245 S CA -0.523 57.620 58.200 -0.095 0.000 1.058 245 S CB -0.280 62.873 63.200 -0.078 0.000 0.967 245 S HN -0.010 nan 8.310 nan 0.000 0.495 246 I N 4.977 125.495 120.570 -0.088 0.000 2.362 246 I HA 0.287 4.458 4.170 0.000 0.000 0.289 246 I C 0.314 176.435 176.117 0.007 0.000 0.994 246 I CA -0.629 60.643 61.300 -0.047 0.000 1.158 246 I CB 1.756 39.642 38.000 -0.191 0.000 1.315 246 I HN 0.519 nan 8.210 nan 0.000 0.451 247 Q N 5.244 125.074 119.800 0.050 0.000 2.352 247 Q HA 0.158 4.498 4.340 0.000 0.000 0.260 247 Q C 0.401 176.376 176.000 -0.041 0.000 0.976 247 Q CA 0.046 55.828 55.803 -0.034 0.000 0.881 247 Q CB 1.477 30.192 28.738 -0.038 0.000 1.235 247 Q HN 0.514 nan 8.270 nan 0.000 0.419 248 K N 0.449 120.788 120.400 -0.102 0.000 2.356 248 K HA 0.134 4.454 4.320 0.000 0.000 0.195 248 K C -0.235 176.334 176.600 -0.052 0.000 1.037 248 K CA 0.314 56.549 56.287 -0.087 0.000 1.014 248 K CB 0.809 33.230 32.500 -0.133 0.000 0.815 248 K HN 0.255 nan 8.250 nan 0.000 0.507 249 V N 1.088 120.985 119.914 -0.028 0.000 2.686 249 V HA 0.402 4.522 4.120 0.000 0.000 0.306 249 V C -0.889 175.196 176.094 -0.014 0.000 1.065 249 V CA -1.372 60.942 62.300 0.023 0.000 0.894 249 V CB 1.623 33.522 31.823 0.127 0.000 1.004 249 V HN 0.075 nan 8.190 nan 0.000 0.424 250 A N 5.145 127.963 122.820 -0.003 0.000 2.347 250 A HA 0.660 4.980 4.320 0.000 0.000 0.287 250 A C 0.201 177.682 177.584 -0.173 0.000 1.199 250 A CA -0.268 51.703 52.037 -0.111 0.000 0.851 250 A CB 0.022 19.043 19.000 0.035 0.000 1.118 250 A HN 0.796 nan 8.150 nan 0.000 0.525 251 R N 2.415 122.713 120.500 -0.337 0.000 2.320 251 R HA 0.318 4.659 4.340 0.000 0.000 0.319 251 R C -1.777 174.313 176.300 -0.350 0.000 0.969 251 R CA -0.186 55.774 56.100 -0.234 0.000 0.857 251 R CB 1.176 31.338 30.300 -0.229 0.000 1.160 251 R HN 0.763 nan 8.270 nan 0.000 0.491 252 Y N 1.877 122.174 120.300 -0.005 0.000 2.504 252 Y HA 0.240 4.790 4.550 0.000 0.000 0.339 252 Y C 0.347 176.195 175.900 -0.087 0.000 0.974 252 Y CA -0.478 57.599 58.100 -0.039 0.000 1.232 252 Y CB 0.993 39.438 38.460 -0.025 0.000 1.108 252 Y HN 0.338 nan 8.280 nan 0.000 0.509 253 E N 2.206 122.384 120.200 -0.036 0.000 2.235 253 E HA 0.556 4.906 4.350 0.000 0.000 0.265 253 E C -0.296 176.123 176.600 -0.301 0.000 0.940 253 E CA -1.185 55.145 56.400 -0.117 0.000 0.819 253 E CB 1.345 30.993 29.700 -0.087 0.000 1.206 253 E HN 0.478 nan 8.360 nan 0.000 0.409 254 R N -0.835 119.366 120.500 -0.498 0.000 3.531 254 R HA -0.140 4.201 4.340 0.000 0.000 0.280 254 R C -0.752 175.124 176.300 -0.706 0.000 1.130 254 R CA 0.045 55.489 56.100 -1.093 0.000 0.757 254 R CB -2.347 27.305 30.300 -1.081 0.000 1.218 254 R HN 0.200 nan 8.270 nan 0.000 0.454 255 V N 0.710 120.250 119.914 -0.623 0.000 2.567 255 V HA 0.322 4.442 4.120 0.000 0.000 0.289 255 V C 0.614 176.348 176.094 -0.600 0.000 1.049 255 V CA -0.253 61.588 62.300 -0.765 0.000 0.969 255 V CB 1.847 32.859 31.823 -1.353 0.000 0.995 255 V HN 0.203 nan 8.190 nan 0.000 0.471 256 Q N 1.455 121.095 119.800 -0.267 0.000 2.456 256 Q HA 0.557 4.897 4.340 0.000 0.000 0.283 256 Q C -1.444 174.610 176.000 0.090 0.000 1.084 256 Q CA -0.794 55.062 55.803 0.088 0.000 0.801 256 Q CB 2.704 31.543 28.738 0.168 0.000 1.434 256 Q HN 0.593 nan 8.270 nan 0.000 0.419 257 F N 1.253 121.316 119.950 0.188 0.000 2.506 257 F HA 0.246 4.773 4.527 0.000 0.000 0.351 257 F C 0.970 176.784 175.800 0.022 0.000 1.136 257 F CA -0.111 57.924 58.000 0.059 0.000 1.298 257 F CB 0.399 39.352 39.000 -0.078 0.000 1.145 257 F HN 0.557 nan 8.300 nan 0.000 0.593 258 A N 1.727 124.635 122.820 0.148 0.000 2.561 258 A HA 0.163 4.483 4.320 0.000 0.000 0.234 258 A C 1.320 178.965 177.584 0.101 0.000 1.055 258 A CA 0.267 52.359 52.037 0.092 0.000 0.756 258 A CB -0.199 18.841 19.000 0.066 0.000 0.986 258 A HN 0.961 nan 8.150 nan 0.000 0.505 259 S N 0.886 116.634 115.700 0.081 0.000 2.469 259 S HA -0.140 4.330 4.470 0.000 0.000 0.238 259 S C 1.489 176.123 174.600 0.057 0.000 0.998 259 S CA 1.295 59.538 58.200 0.072 0.000 0.957 259 S CB -0.554 62.686 63.200 0.066 0.000 0.764 259 S HN 1.505 nan 8.310 nan 0.000 0.514 260 S N 1.632 117.366 115.700 0.056 0.000 2.593 260 S HA 0.253 4.723 4.470 0.000 0.000 0.217 260 S C 0.706 175.340 174.600 0.057 0.000 0.966 260 S CA -0.518 57.711 58.200 0.050 0.000 0.914 260 S CB -1.110 62.117 63.200 0.046 0.000 0.776 260 S HN 0.753 nan 8.310 nan 0.000 0.523 261 I N 0.591 121.198 120.570 0.062 0.000 2.648 261 I HA 0.337 4.507 4.170 0.000 0.000 0.284 261 I C -0.283 175.873 176.117 0.065 0.000 1.153 261 I CA -0.288 61.055 61.300 0.072 0.000 1.426 261 I CB 0.495 38.511 38.000 0.027 0.000 1.381 261 I HN -0.113 nan 8.210 nan 0.000 0.571 262 S N 4.936 120.697 115.700 0.103 0.000 2.465 262 S HA 0.228 4.698 4.470 0.000 0.000 0.279 262 S C 1.130 175.817 174.600 0.146 0.000 1.201 262 S CA -0.571 57.681 58.200 0.086 0.000 1.053 262 S CB 1.515 64.754 63.200 0.065 0.000 0.953 262 S HN 0.708 nan 8.310 nan 0.000 0.488 263 V N 1.037 121.005 119.914 0.090 0.000 3.506 263 V HA 0.345 4.465 4.120 0.000 0.000 0.263 263 V C 0.352 176.473 176.094 0.045 0.000 1.203 263 V CA 0.624 63.000 62.300 0.126 0.000 1.133 263 V CB -0.527 31.301 31.823 0.009 0.000 0.802 263 V HN 0.530 nan 8.190 nan 0.000 0.459 264 K N 0.833 121.232 120.400 -0.002 0.000 2.318 264 K HA 0.563 4.883 4.320 0.000 0.000 0.249 264 K C -0.568 175.998 176.600 -0.056 0.000 0.942 264 K CA -0.790 55.467 56.287 -0.050 0.000 0.808 264 K CB 2.400 34.871 32.500 -0.047 0.000 1.189 264 K HN 0.194 nan 8.250 nan 0.000 0.428 265 K N 1.379 121.726 120.400 -0.088 0.000 2.138 265 K HA 0.107 4.427 4.320 0.000 0.000 0.251 265 K C -1.841 174.727 176.600 -0.052 0.000 1.015 265 K CA -1.664 54.576 56.287 -0.077 0.000 0.917 265 K CB 0.284 32.723 32.500 -0.100 0.000 1.021 265 K HN 0.211 nan 8.250 nan 0.000 0.485 266 P HA -0.215 nan 4.420 nan 0.000 0.217 266 P C 0.976 178.257 177.300 -0.032 0.000 1.148 266 P CA 1.357 64.440 63.100 -0.030 0.000 0.828 266 P CB 0.106 31.791 31.700 -0.024 0.000 0.783 267 S N -1.950 113.727 115.700 -0.039 0.000 2.555 267 S HA -0.118 4.352 4.470 0.000 0.000 0.230 267 S C 1.190 175.766 174.600 -0.040 0.000 0.978 267 S CA 0.433 58.610 58.200 -0.038 0.000 0.934 267 S CB -0.749 62.426 63.200 -0.042 0.000 0.766 267 S HN 0.082 nan 8.310 nan 0.000 0.533 268 Q N -1.092 118.681 119.800 -0.046 0.000 2.342 268 Q HA -0.149 4.191 4.340 0.000 0.000 0.196 268 Q C -0.612 175.349 176.000 -0.064 0.000 0.629 268 Q CA 1.040 56.814 55.803 -0.048 0.000 1.365 268 Q CB -1.463 27.253 28.738 -0.037 0.000 1.406 268 Q HN 0.689 nan 8.270 nan 0.000 0.840 269 Q N 1.237 120.990 119.800 -0.077 0.000 2.392 269 Q HA 0.136 4.476 4.340 0.000 0.000 0.262 269 Q C 0.428 176.340 176.000 -0.147 0.000 1.003 269 Q CA 0.119 55.858 55.803 -0.106 0.000 0.888 269 Q CB 0.322 28.993 28.738 -0.113 0.000 1.260 269 Q HN 0.160 nan 8.270 nan 0.000 0.435 270 N N 2.088 120.681 118.700 -0.179 0.000 2.492 270 N HA 0.015 4.755 4.740 0.000 0.000 0.262 270 N C -0.026 175.257 175.510 -0.378 0.000 1.202 270 N CA 0.313 53.234 53.050 -0.214 0.000 0.926 270 N CB 0.687 39.071 38.487 -0.173 0.000 1.078 270 N HN 0.190 nan 8.380 nan 0.000 0.454 271 K N 1.354 121.560 120.400 -0.322 0.000 2.319 271 K HA 0.082 4.402 4.320 0.000 0.000 0.265 271 K C -0.382 175.855 176.600 -0.605 0.000 1.000 271 K CA 0.095 56.079 56.287 -0.505 0.000 0.943 271 K CB 0.349 32.510 32.500 -0.565 0.000 0.950 271 K HN 0.518 nan 8.250 nan 0.000 0.485 272 H N 1.130 119.916 119.070 -0.473 0.000 2.511 272 H HA 0.265 4.822 4.556 0.000 0.000 0.328 272 H C -0.884 174.146 175.328 -0.498 0.000 1.044 272 H CA -0.649 55.201 56.048 -0.330 0.000 1.212 272 H CB 0.682 30.343 29.762 -0.168 0.000 1.428 272 H HN 0.301 nan 8.280 nan 0.000 0.483 273 F N 0.727 120.737 119.950 0.100 0.000 2.541 273 F HA 0.541 5.068 4.527 0.000 0.000 0.331 273 F C 0.460 176.310 175.800 0.083 0.000 1.057 273 F CA -0.740 57.316 58.000 0.092 0.000 0.975 273 F CB 2.081 41.106 39.000 0.042 0.000 1.246 273 F HN 0.351 nan 8.300 nan 0.000 0.484 274 S N 1.150 117.050 115.700 0.333 0.000 2.536 274 S HA 0.684 5.155 4.470 0.000 0.000 0.271 274 S C -1.526 173.220 174.600 0.244 0.000 1.134 274 S CA -0.645 57.654 58.200 0.165 0.000 0.897 274 S CB 0.870 64.143 63.200 0.121 0.000 1.094 274 S HN 0.565 nan 8.310 nan 0.000 0.473 275 L N 5.199 126.441 121.223 0.031 0.000 2.275 275 L HA 0.561 4.901 4.340 0.000 0.000 0.288 275 L C 0.047 177.007 176.870 0.150 0.000 1.046 275 L CA -0.586 54.305 54.840 0.085 0.000 0.805 275 L CB 1.078 43.090 42.059 -0.077 0.000 1.193 275 L HN 0.663 nan 8.230 nan 0.000 0.426 276 H N 2.490 121.615 119.070 0.092 0.000 2.492 276 H HA 0.528 5.084 4.556 0.000 0.000 0.345 276 H C -0.996 174.377 175.328 0.076 0.000 1.136 276 H CA -0.814 55.304 56.048 0.117 0.000 1.202 276 H CB 2.787 32.593 29.762 0.075 0.000 1.524 276 H HN 0.228 nan 8.280 nan 0.000 0.506 277 V N 5.027 125.032 119.914 0.151 0.000 2.487 277 V HA 0.326 4.446 4.120 0.000 0.000 0.298 277 V C -0.022 176.091 176.094 0.030 0.000 1.028 277 V CA -0.561 61.754 62.300 0.026 0.000 0.860 277 V CB 1.631 33.390 31.823 -0.107 0.000 0.991 277 V HN 0.540 nan 8.190 nan 0.000 0.427 278 I N 5.393 125.961 120.570 -0.003 0.000 2.436 278 I HA 0.437 4.607 4.170 0.000 0.000 0.289 278 I C -0.798 175.325 176.117 0.011 0.000 1.010 278 I CA -0.704 60.562 61.300 -0.056 0.000 1.098 278 I CB 1.957 39.804 38.000 -0.255 0.000 1.266 278 I HN 0.419 nan 8.210 nan 0.000 0.434 279 L N 6.258 127.446 121.223 -0.059 0.000 2.289 279 L HA 0.856 5.196 4.340 0.000 0.000 0.285 279 L C 0.095 176.783 176.870 -0.304 0.000 1.049 279 L CA 0.382 55.146 54.840 -0.126 0.000 0.804 279 L CB 1.143 43.089 42.059 -0.188 0.000 1.195 279 L HN 0.662 nan 8.230 nan 0.000 0.428 280 G N 3.223 111.699 108.800 -0.540 0.000 2.605 280 G HA2 0.779 4.740 3.960 0.000 0.000 0.296 280 G HA3 0.779 4.740 3.960 0.000 0.000 0.296 280 G C -1.832 172.634 174.900 -0.724 0.000 1.304 280 G CA -0.397 44.033 45.100 -1.116 0.000 0.941 280 G HN 0.909 nan 8.290 nan 0.000 0.475 281 A N 0.120 122.533 122.820 -0.678 0.000 2.303 281 A HA 0.686 5.006 4.320 0.000 0.000 0.320 281 A C -0.416 176.805 177.584 -0.605 0.000 1.192 281 A CA -0.488 51.156 52.037 -0.656 0.000 0.821 281 A CB 1.450 20.122 19.000 -0.546 0.000 1.188 281 A HN 0.894 nan 8.150 nan 0.000 0.492 282 V N 3.644 123.136 119.914 -0.703 0.000 2.432 282 V HA 0.491 4.611 4.120 0.000 0.000 0.275 282 V C 0.312 176.113 176.094 -0.487 0.000 1.043 282 V CA -0.085 61.843 62.300 -0.620 0.000 0.925 282 V CB 0.926 32.116 31.823 -1.056 0.000 0.985 282 V HN 0.978 nan 8.190 nan 0.000 0.466 283 V N 1.340 121.077 119.914 -0.296 0.000 3.040 283 V HA 0.639 4.759 4.120 0.000 0.000 0.312 283 V C -0.419 175.589 176.094 -0.144 0.000 1.115 283 V CA -0.977 61.195 62.300 -0.213 0.000 0.998 283 V CB 2.128 33.837 31.823 -0.191 0.000 1.042 283 V HN 0.719 nan 8.190 nan 0.000 0.433 284 D N 3.499 123.835 120.400 -0.107 0.000 2.390 284 D HA 0.273 4.913 4.640 0.000 0.000 0.249 284 D C -1.375 174.875 176.300 -0.082 0.000 1.144 284 D CA -1.275 52.682 54.000 -0.072 0.000 0.880 284 D CB 2.181 42.950 40.800 -0.052 0.000 1.182 284 D HN 0.569 nan 8.370 nan 0.000 0.451 285 P HA -0.092 nan 4.420 nan 0.000 0.221 285 P C 0.189 177.443 177.300 -0.077 0.000 1.150 285 P CA 0.523 63.573 63.100 -0.084 0.000 0.800 285 P CB 0.173 31.842 31.700 -0.052 0.000 0.787 295 I N -2.561 118.052 120.570 0.072 0.000 2.892 295 I HA 0.803 4.973 4.170 0.000 0.000 0.306 295 I C -2.619 173.546 176.117 0.081 0.000 1.078 295 I CA -3.181 58.162 61.300 0.071 0.000 1.032 295 I CB 1.817 39.852 38.000 0.059 0.000 1.229 295 I HN -0.179 nan 8.210 nan 0.000 0.435 296 P HA 0.211 nan 4.420 nan 0.000 0.267 296 P C -1.592 175.532 177.300 -0.294 0.000 1.205 296 P CA 0.544 63.465 63.100 -0.297 0.000 0.765 296 P CB -0.045 31.334 31.700 -0.535 0.000 0.828 297 Y N -0.516 119.521 120.300 -0.437 0.000 2.641 297 Y HA 0.602 5.152 4.550 0.000 0.000 0.333 297 Y C -1.579 174.272 175.900 -0.081 0.000 1.174 297 Y CA -1.283 56.709 58.100 -0.181 0.000 1.057 297 Y CB 1.124 39.544 38.460 -0.067 0.000 1.322 297 Y HN 0.123 nan 8.280 nan 0.000 0.457 298 D N 1.635 122.158 120.400 0.205 0.000 2.342 298 D HA 0.233 4.873 4.640 0.000 0.000 0.243 298 D C -1.068 175.386 176.300 0.257 0.000 1.019 298 D CA -0.687 53.365 54.000 0.087 0.000 0.864 298 D CB 2.452 43.333 40.800 0.135 0.000 1.315 298 D HN 0.757 nan 8.370 nan 0.000 0.468 299 E N 0.546 120.837 120.200 0.152 0.000 2.383 299 E HA 0.299 4.649 4.350 0.000 0.000 0.264 299 E C -1.102 175.559 176.600 0.102 0.000 1.050 299 E CA -0.463 56.041 56.400 0.172 0.000 0.896 299 E CB 0.668 30.441 29.700 0.121 0.000 0.982 299 E HN 0.121 nan 8.360 nan 0.000 0.424 300 L N 2.984 124.265 121.223 0.096 0.000 2.436 300 L HA 0.462 4.803 4.340 0.000 0.000 0.268 300 L C -1.167 175.738 176.870 0.058 0.000 0.974 300 L CA -0.426 54.455 54.840 0.068 0.000 0.826 300 L CB 1.632 43.750 42.059 0.099 0.000 1.291 300 L HN 0.553 nan 8.230 nan 0.000 0.406 301 A N 4.937 127.784 122.820 0.044 0.000 2.489 301 A HA 0.357 4.677 4.320 0.000 0.000 0.289 301 A C -0.022 177.595 177.584 0.055 0.000 1.216 301 A CA -0.023 52.038 52.037 0.040 0.000 0.883 301 A CB -0.819 18.197 19.000 0.027 0.000 1.110 301 A HN 0.708 nan 8.150 nan 0.000 0.523 302 L N 2.751 124.008 121.223 0.056 0.000 2.479 302 L HA 0.453 4.793 4.340 0.000 0.000 0.248 302 L C 1.882 178.784 176.870 0.054 0.000 1.205 302 L CA 1.326 56.209 54.840 0.072 0.000 0.817 302 L CB 0.415 42.510 42.059 0.060 0.000 1.162 302 L HN 0.753 nan 8.230 nan 0.000 0.486 303 K N 0.993 121.427 120.400 0.058 0.000 2.031 303 K HA -0.120 4.200 4.320 0.000 0.000 0.205 303 K C 1.200 177.815 176.600 0.024 0.000 1.049 303 K CA 1.452 57.758 56.287 0.032 0.000 0.939 303 K CB -1.323 31.189 32.500 0.020 0.000 0.717 303 K HN 0.863 nan 8.250 nan 0.000 0.438 304 N N -0.269 118.447 118.700 0.028 0.000 2.575 304 N HA 0.125 4.865 4.740 0.000 0.000 0.192 304 N C 1.284 176.805 175.510 0.018 0.000 1.200 304 N CA 1.297 54.359 53.050 0.021 0.000 0.897 304 N CB 0.146 38.645 38.487 0.021 0.000 0.990 304 N HN 0.747 nan 8.380 nan 0.000 0.449 305 G N -0.485 108.327 108.800 0.020 0.000 2.308 305 G HA2 -0.313 3.647 3.960 0.000 0.000 0.221 305 G HA3 -0.313 3.647 3.960 0.000 0.000 0.221 305 G C 0.252 175.162 174.900 0.017 0.000 1.032 305 G CA 0.339 45.449 45.100 0.016 0.000 0.623 305 G HN 0.878 nan 8.290 nan 0.000 0.506 306 S N 0.227 115.937 115.700 0.017 0.000 2.606 306 S HA 0.600 5.070 4.470 0.000 0.000 0.257 306 S C 0.213 174.826 174.600 0.021 0.000 1.327 306 S CA 1.146 59.355 58.200 0.015 0.000 0.984 306 S CB 1.332 64.538 63.200 0.011 0.000 0.941 306 S HN 1.776 nan 8.310 nan 0.000 0.576 307 K N 0.412 120.824 120.400 0.019 0.000 2.389 307 K HA 0.644 4.965 4.320 0.000 0.000 0.261 307 K C 0.304 176.918 176.600 0.023 0.000 1.014 307 K CA -0.467 55.837 56.287 0.028 0.000 0.920 307 K CB 0.661 33.180 32.500 0.032 0.000 1.149 307 K HN 1.040 nan 8.250 nan 0.000 0.444 308 G N 0.436 109.252 108.800 0.026 0.000 2.543 308 G HA2 0.662 4.622 3.960 0.000 0.000 0.267 308 G HA3 0.662 4.622 3.960 0.000 0.000 0.267 308 G C -0.525 174.391 174.900 0.027 0.000 1.406 308 G CA -0.581 44.520 45.100 0.003 0.000 1.048 308 G HN 0.516 nan 8.290 nan 0.000 0.548 309 M N -0.389 119.206 119.600 -0.008 0.000 2.259 309 M HA 0.349 4.829 4.480 0.000 0.000 0.304 309 M C -1.338 175.007 176.300 0.075 0.000 1.019 309 M CA -0.434 54.894 55.300 0.047 0.000 0.922 309 M CB 2.301 34.812 32.600 -0.148 0.000 1.600 309 M HN 0.369 nan 8.290 nan 0.000 0.433 310 F N 4.846 124.820 119.950 0.041 0.000 2.377 310 F HA 0.600 5.128 4.527 0.000 0.000 0.360 310 F C -0.744 175.132 175.800 0.126 0.000 1.147 310 F CA -0.619 57.388 58.000 0.012 0.000 1.170 310 F CB 0.349 39.370 39.000 0.035 0.000 1.339 310 F HN 0.284 nan 8.300 nan 0.000 0.552 311 V N 6.912 126.718 119.914 -0.180 0.000 2.461 311 V HA 0.037 4.157 4.120 0.000 0.000 0.275 311 V C -0.200 175.796 176.094 -0.163 0.000 1.047 311 V CA -0.607 61.648 62.300 -0.076 0.000 0.955 311 V CB -0.017 31.733 31.823 -0.122 0.000 0.988 311 V HN 0.405 nan 8.190 nan 0.000 0.471 312 Y N 5.142 125.263 120.300 -0.299 0.000 2.511 312 Y HA 0.198 4.748 4.550 0.000 0.000 0.332 312 Y C 0.973 176.761 175.900 -0.187 0.000 1.177 312 Y CA -0.400 57.472 58.100 -0.381 0.000 1.422 312 Y CB 0.386 38.401 38.460 -0.740 0.000 1.271 312 Y HN 0.480 nan 8.280 nan 0.000 0.550 313 L N 0.591 121.815 121.223 0.002 0.000 2.526 313 L HA 0.270 4.611 4.340 0.000 0.000 0.210 313 L C 0.316 177.333 176.870 0.246 0.000 1.048 313 L CA 0.227 55.135 54.840 0.114 0.000 0.852 313 L CB 0.434 42.495 42.059 0.004 0.000 1.128 313 L HN 0.498 nan 8.230 nan 0.000 0.482 314 Q N 0.109 120.037 119.800 0.212 0.000 2.472 314 Q HA 0.340 4.680 4.340 0.000 0.000 0.281 314 Q C -1.694 174.435 176.000 0.215 0.000 0.997 314 Q CA -0.469 55.468 55.803 0.223 0.000 0.828 314 Q CB 3.090 31.877 28.738 0.082 0.000 1.443 314 Q HN 0.073 nan 8.270 nan 0.000 0.390 315 E N 3.254 123.603 120.200 0.250 0.000 2.292 315 E HA 0.526 4.876 4.350 0.000 0.000 0.272 315 E C -1.517 175.162 176.600 0.131 0.000 0.881 315 E CA -0.390 56.140 56.400 0.216 0.000 0.754 315 E CB 1.714 31.653 29.700 0.398 0.000 1.201 315 E HN 0.606 nan 8.360 nan 0.000 0.425 316 M N 3.036 122.691 119.600 0.093 0.000 2.662 316 M HA 0.503 4.984 4.480 0.000 0.000 0.310 316 M C -0.831 175.503 176.300 0.057 0.000 1.204 316 M CA -0.841 54.505 55.300 0.077 0.000 0.891 316 M CB 2.420 35.068 32.600 0.081 0.000 1.732 316 M HN 0.462 nan 8.290 nan 0.000 0.467 317 K N -0.486 119.905 120.400 -0.015 0.000 2.533 317 K HA 0.683 5.003 4.320 0.000 0.000 0.272 317 K C -0.890 175.496 176.600 -0.356 0.000 0.985 317 K CA -0.871 55.242 56.287 -0.291 0.000 0.876 317 K CB 1.742 33.746 32.500 -0.827 0.000 1.452 317 K HN 0.703 nan 8.250 nan 0.000 0.439 318 T N -0.908 113.275 114.554 -0.618 0.000 2.849 318 T HA 0.426 4.776 4.350 0.000 0.000 0.284 318 T C -2.058 172.377 174.700 -0.441 0.000 1.004 318 T CA -1.495 60.146 62.100 -0.765 0.000 1.021 318 T CB 0.689 69.015 68.868 -0.903 0.000 1.013 318 T HN 0.475 nan 8.240 nan 0.000 0.527 319 P HA 0.241 nan 4.420 nan 0.000 0.272 319 P C -2.658 174.523 177.300 -0.197 0.000 1.254 319 P CA -1.425 61.532 63.100 -0.238 0.000 0.795 319 P CB -1.248 30.346 31.700 -0.176 0.000 1.022 320 P HA 0.109 nan 4.420 nan 0.000 0.265 320 P C -0.609 176.699 177.300 0.013 0.000 1.193 320 P CA 0.842 63.882 63.100 -0.101 0.000 0.765 320 P CB 0.136 31.649 31.700 -0.311 0.000 0.823 321 L N 3.697 124.981 121.223 0.100 0.000 2.346 321 L HA 0.507 4.847 4.340 0.000 0.000 0.276 321 L C -0.004 177.034 176.870 0.280 0.000 1.006 321 L CA -1.083 53.868 54.840 0.185 0.000 0.817 321 L CB 1.463 43.599 42.059 0.128 0.000 1.272 321 L HN 0.160 nan 8.230 nan 0.000 0.421 322 I N 4.019 124.740 120.570 0.253 0.000 2.385 322 I HA 0.382 4.552 4.170 0.000 0.000 0.294 322 I C -0.042 176.132 176.117 0.094 0.000 0.988 322 I CA -0.505 60.895 61.300 0.166 0.000 1.265 322 I CB 1.667 39.719 38.000 0.088 0.000 1.388 322 I HN 0.328 nan 8.210 nan 0.000 0.480 323 I N 6.034 126.609 120.570 0.007 0.000 2.389 323 I HA 0.355 4.525 4.170 0.000 0.000 0.288 323 I C 0.382 176.351 176.117 -0.246 0.000 0.999 323 I CA -0.664 60.516 61.300 -0.200 0.000 1.129 323 I CB 1.256 38.972 38.000 -0.474 0.000 1.288 323 I HN 0.364 nan 8.210 nan 0.000 0.444 324 R N 3.894 124.135 120.500 -0.432 0.000 2.265 324 R HA 0.495 4.835 4.340 0.000 0.000 0.314 324 R C 0.551 176.595 176.300 -0.426 0.000 1.053 324 R CA -0.347 55.421 56.100 -0.553 0.000 0.931 324 R CB 1.568 31.204 30.300 -1.106 0.000 1.024 324 R HN 0.808 nan 8.270 nan 0.000 0.457 325 G N 1.117 109.774 108.800 -0.239 0.000 2.494 325 G HA2 0.065 4.026 3.960 0.000 0.000 0.270 325 G HA3 0.065 4.026 3.960 0.000 0.000 0.270 325 G C 0.551 175.449 174.900 -0.004 0.000 1.423 325 G CA -0.548 44.492 45.100 -0.100 0.000 1.055 325 G HN 0.530 nan 8.290 nan 0.000 0.536 326 R N -0.416 120.127 120.500 0.071 0.000 2.313 326 R HA 0.092 4.432 4.340 0.000 0.000 0.199 326 R C 1.463 177.875 176.300 0.187 0.000 0.958 326 R CA 0.132 56.333 56.100 0.168 0.000 1.047 326 R CB -0.083 30.275 30.300 0.096 0.000 0.955 326 R HN 0.373 nan 8.270 nan 0.000 0.481 327 S N 1.816 117.583 115.700 0.112 0.000 2.558 327 S HA 0.007 4.477 4.470 0.000 0.000 0.291 327 S C -1.187 173.526 174.600 0.187 0.000 1.306 327 S CA -1.224 57.035 58.200 0.098 0.000 1.056 327 S CB 0.815 64.037 63.200 0.037 0.000 0.836 327 S HN 0.056 nan 8.310 nan 0.000 0.504 328 P HA -0.083 nan 4.420 nan 0.000 0.220 328 P C 1.389 178.805 177.300 0.194 0.000 1.148 328 P CA 1.288 64.499 63.100 0.186 0.000 0.803 328 P CB -0.377 31.378 31.700 0.092 0.000 0.782 329 S N -0.979 114.787 115.700 0.109 0.000 2.507 329 S HA -0.052 4.418 4.470 0.000 0.000 0.235 329 S C 1.561 176.183 174.600 0.037 0.000 0.988 329 S CA 0.564 58.803 58.200 0.065 0.000 0.944 329 S CB -1.157 62.059 63.200 0.027 0.000 0.762 329 S HN 0.051 nan 8.310 nan 0.000 0.526 330 N N 0.539 119.249 118.700 0.018 0.000 2.398 330 N HA 0.201 4.941 4.740 0.000 0.000 0.188 330 N C -1.038 174.307 175.510 -0.276 0.000 1.122 330 N CA 0.325 53.277 53.050 -0.163 0.000 0.866 330 N CB -0.003 38.279 38.487 -0.341 0.000 0.970 330 N HN 0.553 nan 8.380 nan 0.000 0.462 331 Y N -1.212 119.163 120.300 0.124 0.000 2.512 331 Y HA 0.474 5.024 4.550 0.000 0.000 0.348 331 Y C 0.935 176.873 175.900 0.063 0.000 0.990 331 Y CA -1.037 57.124 58.100 0.101 0.000 1.033 331 Y CB 1.518 40.024 38.460 0.076 0.000 1.259 331 Y HN -0.166 nan 8.280 nan 0.000 0.461 332 A N 0.501 123.446 122.820 0.208 0.000 2.070 332 A HA -0.160 4.160 4.320 0.000 0.000 0.220 332 A C 2.095 179.740 177.584 0.103 0.000 1.159 332 A CA 1.892 54.003 52.037 0.124 0.000 0.656 332 A CB -0.914 18.145 19.000 0.100 0.000 0.800 332 A HN 0.802 nan 8.150 nan 0.000 0.453 333 S N 0.704 116.476 115.700 0.120 0.000 2.419 333 S HA -0.192 4.278 4.470 0.000 0.000 0.233 333 S C 2.002 176.640 174.600 0.063 0.000 1.016 333 S CA 1.677 59.918 58.200 0.069 0.000 0.974 333 S CB -0.927 62.296 63.200 0.039 0.000 0.786 333 S HN 0.962 nan 8.310 nan 0.000 0.492 334 S N 0.691 116.445 115.700 0.089 0.000 2.447 334 S HA 0.008 4.478 4.470 0.000 0.000 0.233 334 S C 1.059 175.688 174.600 0.048 0.000 1.006 334 S CA 0.103 58.344 58.200 0.068 0.000 0.957 334 S CB -0.367 62.883 63.200 0.084 0.000 0.773 334 S HN 0.498 nan 8.310 nan 0.000 0.507 335 Q N 0.000 119.830 119.800 0.050 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