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 2euz_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 0.000 176.150 176.094 0.093 0.000 1.182 33 V CA 0.000 62.332 62.300 0.053 0.000 1.235 33 V CB 0.000 31.839 31.823 0.027 0.000 1.184 34 I N 2.056 122.672 120.570 0.076 0.000 2.406 34 I HA 0.504 4.674 4.170 0.000 0.000 0.290 34 I C -1.111 175.063 176.117 0.095 0.000 0.999 34 I CA -0.390 60.978 61.300 0.114 0.000 1.124 34 I CB 1.821 39.856 38.000 0.059 0.000 1.289 34 I HN 0.070 nan 8.210 nan 0.000 0.441 35 L N 5.915 127.216 121.223 0.130 0.000 2.313 35 L HA 0.542 4.882 4.340 0.000 0.000 0.283 35 L C -0.297 176.632 176.870 0.099 0.000 1.013 35 L CA -0.358 54.550 54.840 0.113 0.000 0.816 35 L CB 1.877 44.011 42.059 0.126 0.000 1.236 35 L HN 0.526 nan 8.230 nan 0.000 0.419 36 T N 2.549 117.139 114.554 0.061 0.000 2.807 36 T HA 0.427 4.777 4.350 0.000 0.000 0.279 36 T C -0.529 174.195 174.700 0.041 0.000 0.993 36 T CA -0.637 61.470 62.100 0.012 0.000 0.970 36 T CB 1.810 70.686 68.868 0.013 0.000 0.950 36 T HN 0.360 nan 8.240 nan 0.000 0.441 37 Q N 1.968 121.776 119.800 0.013 0.000 2.353 37 Q HA 0.440 4.780 4.340 0.000 0.000 0.268 37 Q C -1.106 174.914 176.000 0.033 0.000 1.045 37 Q CA -0.960 54.886 55.803 0.072 0.000 0.811 37 Q CB 2.875 31.724 28.738 0.186 0.000 1.305 37 Q HN 0.480 nan 8.270 nan 0.000 0.447 38 L N 3.536 124.788 121.223 0.048 0.000 2.319 38 L HA 0.227 4.568 4.340 0.000 0.000 0.280 38 L C -0.055 176.841 176.870 0.044 0.000 1.099 38 L CA 0.139 55.002 54.840 0.039 0.000 0.828 38 L CB 0.330 42.413 42.059 0.040 0.000 1.150 38 L HN 0.456 nan 8.230 nan 0.000 0.442 39 N N 3.068 121.786 118.700 0.030 0.000 2.379 39 N HA 0.110 4.850 4.740 0.000 0.000 0.260 39 N C 0.757 176.293 175.510 0.044 0.000 1.254 39 N CA -0.392 52.675 53.050 0.029 0.000 0.958 39 N CB 0.449 38.932 38.487 -0.005 0.000 1.208 39 N HN 0.573 nan 8.380 nan 0.000 0.532 40 E N -0.111 120.118 120.200 0.048 0.000 2.204 40 E HA -0.181 4.169 4.350 0.000 0.000 0.195 40 E C 0.083 176.709 176.600 0.044 0.000 0.990 40 E CA 1.122 57.548 56.400 0.045 0.000 0.821 40 E CB 0.015 29.741 29.700 0.044 0.000 0.750 40 E HN 0.554 nan 8.360 nan 0.000 0.477 41 D N -1.428 119.005 120.400 0.056 0.000 2.363 41 D HA 0.067 4.708 4.640 0.000 0.000 0.214 41 D C 1.196 177.526 176.300 0.050 0.000 1.093 41 D CA 0.603 54.635 54.000 0.052 0.000 0.837 41 D CB 0.569 41.409 40.800 0.066 0.000 0.948 41 D HN 0.178 nan 8.370 nan 0.000 0.507 42 G N 0.379 109.209 108.800 0.050 0.000 2.175 42 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 42 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 42 G C 0.559 175.490 174.900 0.053 0.000 0.982 42 G CA 0.445 45.572 45.100 0.044 0.000 0.641 42 G HN 0.748 nan 8.290 nan 0.000 0.527 43 T N -0.486 114.113 114.554 0.074 0.000 2.754 43 T HA 0.603 4.953 4.350 0.000 0.000 0.286 43 T C 0.569 175.306 174.700 0.062 0.000 0.997 43 T CA 0.709 62.865 62.100 0.093 0.000 0.982 43 T CB 1.550 70.529 68.868 0.184 0.000 1.027 43 T HN 1.249 nan 8.240 nan 0.000 0.529 44 T N -1.192 113.396 114.554 0.058 0.000 2.888 44 T HA 0.618 4.968 4.350 0.000 0.000 0.284 44 T C -0.389 174.294 174.700 -0.028 0.000 1.017 44 T CA -0.945 61.162 62.100 0.011 0.000 1.022 44 T CB 1.426 70.301 68.868 0.012 0.000 1.013 44 T HN 0.552 nan 8.240 nan 0.000 0.465 45 S N 2.427 118.051 115.700 -0.126 0.000 2.437 45 S HA 0.460 4.930 4.470 0.000 0.000 0.305 45 S C -0.383 173.953 174.600 -0.440 0.000 1.109 45 S CA -0.974 57.050 58.200 -0.294 0.000 1.099 45 S CB 0.275 63.246 63.200 -0.383 0.000 1.004 45 S HN 0.681 nan 8.310 nan 0.000 0.475 46 N N 2.999 121.505 118.700 -0.324 0.000 2.564 46 N HA 0.228 4.968 4.740 0.000 0.000 0.248 46 N C -1.510 173.980 175.510 -0.033 0.000 0.986 46 N CA -0.202 52.768 53.050 -0.133 0.000 0.921 46 N CB 1.085 39.608 38.487 0.060 0.000 1.136 46 N HN 0.564 nan 8.380 nan 0.000 0.509 47 Y N 2.463 122.872 120.300 0.181 0.000 2.336 47 Y HA 0.344 4.894 4.550 0.000 0.000 0.335 47 Y C 0.280 176.280 175.900 0.166 0.000 1.046 47 Y CA -0.955 57.203 58.100 0.098 0.000 1.198 47 Y CB 0.436 38.914 38.460 0.030 0.000 1.182 47 Y HN 0.382 nan 8.280 nan 0.000 0.502 48 F N -0.154 119.896 119.950 0.166 0.000 2.626 48 F HA 0.514 5.042 4.527 0.001 0.000 0.311 48 F C -1.452 174.385 175.800 0.061 0.000 1.088 48 F CA -1.535 56.514 58.000 0.081 0.000 0.949 48 F CB 1.361 40.386 39.000 0.042 0.000 1.322 48 F HN 0.199 nan 8.300 nan 0.000 0.461 49 D N 1.783 122.286 120.400 0.172 0.000 2.329 49 D HA 0.252 4.892 4.640 0.000 0.000 0.232 49 D C 0.217 176.592 176.300 0.125 0.000 1.088 49 D CA -0.266 53.776 54.000 0.071 0.000 0.835 49 D CB 1.790 42.631 40.800 0.068 0.000 1.078 49 D HN 0.735 nan 8.370 nan 0.000 0.495 50 K N 2.287 122.691 120.400 0.005 0.000 2.439 50 K HA 0.001 4.321 4.320 0.000 0.000 0.197 50 K C 1.677 178.293 176.600 0.028 0.000 1.041 50 K CA 0.431 56.703 56.287 -0.026 0.000 0.970 50 K CB 0.461 32.675 32.500 -0.476 0.000 0.773 50 K HN 0.301 nan 8.250 nan 0.000 0.479 51 R N 0.494 121.031 120.500 0.061 0.000 2.148 51 R HA -0.070 4.270 4.340 0.000 0.000 0.227 51 R C 1.574 177.917 176.300 0.071 0.000 1.103 51 R CA 1.165 57.300 56.100 0.058 0.000 0.983 51 R CB 0.114 30.439 30.300 0.041 0.000 0.874 51 R HN 0.090 nan 8.270 nan 0.000 0.451 52 K N -0.833 119.617 120.400 0.083 0.000 2.399 52 K HA 0.149 4.470 4.320 0.000 0.000 0.196 52 K C -0.299 176.346 176.600 0.076 0.000 1.117 52 K CA 0.022 56.352 56.287 0.073 0.000 0.965 52 K CB 0.685 33.226 32.500 0.067 0.000 0.983 52 K HN -0.095 nan 8.250 nan 0.000 0.531 53 L N 1.422 122.714 121.223 0.115 0.000 2.439 53 L HA 0.338 4.678 4.340 0.000 0.000 0.270 53 L C -1.542 175.383 176.870 0.092 0.000 0.972 53 L CA -0.520 54.361 54.840 0.069 0.000 0.836 53 L CB 1.815 43.888 42.059 0.024 0.000 1.255 53 L HN -0.188 nan 8.230 nan 0.000 0.404 54 K N 5.793 126.208 120.400 0.026 0.000 2.240 54 K HA 0.600 4.920 4.320 0.000 0.000 0.271 54 K C -1.280 175.288 176.600 -0.052 0.000 1.018 54 K CA -0.604 55.703 56.287 0.034 0.000 0.874 54 K CB 0.811 33.333 32.500 0.036 0.000 1.098 54 K HN 0.558 nan 8.250 nan 0.000 0.458 55 I N 3.014 123.557 120.570 -0.045 0.000 2.603 55 I HA 0.303 4.473 4.170 0.000 0.000 0.300 55 I C 0.402 176.505 176.117 -0.023 0.000 1.017 55 I CA -0.967 60.267 61.300 -0.110 0.000 1.098 55 I CB 1.428 39.264 38.000 -0.273 0.000 1.279 55 I HN 0.794 nan 8.210 nan 0.000 0.437 56 A N 7.004 129.804 122.820 -0.034 0.000 2.520 56 A HA 0.244 4.565 4.320 0.000 0.000 0.235 56 A C -1.527 176.051 177.584 -0.009 0.000 1.065 56 A CA -0.434 51.592 52.037 -0.019 0.000 0.764 56 A CB -0.545 18.445 19.000 -0.017 0.000 1.002 56 A HN 0.610 nan 8.150 nan 0.000 0.502 57 P HA -0.121 nan 4.420 nan 0.000 0.218 57 P C 0.927 178.205 177.300 -0.037 0.000 1.148 57 P CA 1.191 64.266 63.100 -0.041 0.000 0.822 57 P CB 0.173 31.838 31.700 -0.059 0.000 0.784 58 R N -1.259 119.235 120.500 -0.009 0.000 2.432 58 R HA 0.225 4.566 4.340 0.000 0.000 0.260 58 R C 0.701 177.033 176.300 0.052 0.000 0.935 58 R CA -0.056 56.055 56.100 0.018 0.000 1.080 58 R CB -0.650 29.671 30.300 0.035 0.000 1.155 58 R HN 0.123 nan 8.270 nan 0.000 0.531 59 S N 1.478 117.201 115.700 0.039 0.000 2.552 59 S HA -0.042 4.428 4.470 0.000 0.000 0.289 59 S C 1.618 176.293 174.600 0.125 0.000 1.304 59 S CA 0.317 58.555 58.200 0.063 0.000 1.063 59 S CB 0.875 64.093 63.200 0.029 0.000 0.848 59 S HN 0.492 nan 8.310 nan 0.000 0.499 60 T N 3.797 118.454 114.554 0.171 0.000 2.977 60 T HA -0.074 4.277 4.350 0.000 0.000 0.271 60 T C 1.660 176.524 174.700 0.273 0.000 1.105 60 T CA 1.140 63.412 62.100 0.287 0.000 1.116 60 T CB -0.530 68.465 68.868 0.212 0.000 0.878 60 T HN 0.639 nan 8.240 nan 0.000 0.509 61 L N 0.251 121.584 121.223 0.182 0.000 2.362 61 L HA -0.023 4.317 4.340 0.000 0.000 0.219 61 L C 2.860 179.919 176.870 0.314 0.000 1.134 61 L CA 0.714 55.684 54.840 0.216 0.000 0.807 61 L CB -0.599 41.526 42.059 0.111 0.000 0.927 61 L HN 0.271 nan 8.230 nan 0.000 0.447 62 Q N -0.403 119.521 119.800 0.206 0.000 2.378 62 Q HA 0.045 4.385 4.340 0.000 0.000 0.205 62 Q C 0.071 176.096 176.000 0.042 0.000 0.954 62 Q CA 0.575 56.437 55.803 0.098 0.000 0.901 62 Q CB 0.082 28.784 28.738 -0.061 0.000 0.981 62 Q HN 0.296 nan 8.270 nan 0.000 0.483 63 F N 2.436 122.510 119.950 0.207 0.000 2.420 63 F HA 0.248 4.775 4.527 0.000 0.000 0.352 63 F C 0.637 176.615 175.800 0.298 0.000 1.108 63 F CA -0.234 57.929 58.000 0.271 0.000 1.162 63 F CB 0.743 39.889 39.000 0.244 0.000 1.118 63 F HN -0.148 nan 8.300 nan 0.000 0.510 64 K N 1.223 121.919 120.400 0.493 0.000 2.587 64 K HA 0.569 4.889 4.320 0.000 0.000 0.276 64 K C -2.032 174.703 176.600 0.224 0.000 0.956 64 K CA -0.983 55.434 56.287 0.216 0.000 0.857 64 K CB 1.371 33.973 32.500 0.169 0.000 1.431 64 K HN 0.204 nan 8.250 nan 0.000 0.420 65 V N 1.924 121.871 119.914 0.055 0.000 2.555 65 V HA 0.303 4.423 4.120 0.000 0.000 0.286 65 V C 1.008 177.287 176.094 0.308 0.000 1.044 65 V CA 0.559 62.938 62.300 0.132 0.000 1.026 65 V CB 0.953 32.795 31.823 0.031 0.000 0.981 65 V HN 0.900 nan 8.190 nan 0.000 0.480 66 G N 5.677 114.549 108.800 0.119 0.000 2.543 66 G HA2 0.507 4.468 3.960 0.000 0.000 0.267 66 G HA3 0.507 4.468 3.960 0.000 0.000 0.267 66 G C -2.562 171.761 174.900 -0.963 0.000 1.406 66 G CA -1.090 43.881 45.100 -0.216 0.000 1.048 66 G HN 0.607 nan 8.290 nan 0.000 0.548 67 P HA 0.218 nan 4.420 nan 0.000 0.271 67 P C -2.527 174.247 177.300 -0.876 0.000 1.218 67 P CA -0.942 61.028 63.100 -1.885 0.000 0.780 67 P CB 0.602 31.124 31.700 -1.963 0.000 0.901 68 P HA 0.207 nan 4.420 nan 0.000 0.275 68 P C -0.650 176.472 177.300 -0.295 0.000 1.228 68 P CA 0.063 63.020 63.100 -0.238 0.000 0.786 68 P CB 0.415 32.042 31.700 -0.122 0.000 0.927 69 F N 1.013 120.851 119.950 -0.188 0.000 2.377 69 F HA 0.290 4.817 4.527 0.000 0.000 0.328 69 F C 1.405 177.130 175.800 -0.124 0.000 1.094 69 F CA -0.076 57.822 58.000 -0.169 0.000 1.093 69 F CB 1.147 40.066 39.000 -0.135 0.000 1.214 69 F HN 0.357 nan 8.300 nan 0.000 0.518 70 E N 1.718 121.941 120.200 0.038 0.000 2.288 70 E HA 0.478 4.828 4.350 0.000 0.000 0.268 70 E C -1.529 175.081 176.600 0.017 0.000 0.885 70 E CA -1.285 55.117 56.400 0.003 0.000 0.767 70 E CB 2.324 31.995 29.700 -0.048 0.000 1.220 70 E HN 0.435 nan 8.360 nan 0.000 0.427 71 L N 2.946 124.176 121.223 0.011 0.000 2.499 71 L HA -0.009 4.331 4.340 0.000 0.000 0.273 71 L C 0.258 177.128 176.870 -0.000 0.000 1.195 71 L CA 0.457 55.303 54.840 0.010 0.000 0.882 71 L CB 1.168 43.227 42.059 0.000 0.000 1.133 71 L HN 0.711 nan 8.230 nan 0.000 0.483 72 V N 4.950 124.875 119.914 0.018 0.000 2.326 72 V HA 0.226 4.347 4.120 0.000 0.000 0.238 72 V C 0.766 176.846 176.094 -0.023 0.000 1.038 72 V CA 1.285 63.600 62.300 0.026 0.000 1.032 72 V CB -0.425 31.462 31.823 0.105 0.000 0.675 72 V HN 1.003 nan 8.190 nan 0.000 0.467 73 R N -0.878 119.584 120.500 -0.063 0.000 2.741 73 R HA 0.363 4.704 4.340 0.000 0.000 0.276 73 R C -2.061 174.091 176.300 -0.246 0.000 1.028 73 R CA -0.863 55.113 56.100 -0.206 0.000 0.865 73 R CB 1.052 31.129 30.300 -0.370 0.000 1.268 73 R HN 0.063 nan 8.270 nan 0.000 0.475 74 D N 0.205 120.463 120.400 -0.238 0.000 2.193 74 D HA 0.324 4.964 4.640 0.000 0.000 0.249 74 D C -0.436 175.707 176.300 -0.262 0.000 1.034 74 D CA -0.015 53.901 54.000 -0.140 0.000 0.902 74 D CB 1.259 42.034 40.800 -0.042 0.000 1.182 74 D HN 0.376 nan 8.370 nan 0.000 0.436 75 Y N -0.199 120.136 120.300 0.059 0.000 2.583 75 Y HA 0.166 4.716 4.550 0.000 0.000 0.116 75 Y C 0.827 176.753 175.900 0.044 0.000 0.926 75 Y CA -0.428 57.711 58.100 0.065 0.000 1.758 75 Y CB -0.079 38.450 38.460 0.114 0.000 1.119 75 Y HN 0.313 nan 8.280 nan 0.000 0.307 76 C N 4.136 123.575 119.300 0.233 0.000 2.499 76 C HA 0.439 4.900 4.460 0.000 0.000 0.386 76 C C -2.262 172.784 174.990 0.093 0.000 1.293 76 C CA -1.966 57.123 59.018 0.119 0.000 1.884 76 C CB -0.626 27.157 27.740 0.072 0.000 2.509 76 C HN 0.221 nan 8.230 nan 0.000 0.566 77 P HA 0.281 nan 4.420 nan 0.000 0.271 77 P C -1.126 176.226 177.300 0.087 0.000 1.218 77 P CA 0.009 63.155 63.100 0.077 0.000 0.780 77 P CB 0.454 32.192 31.700 0.064 0.000 0.901 78 V N 3.097 123.082 119.914 0.118 0.000 2.540 78 V HA 0.506 4.626 4.120 0.000 0.000 0.302 78 V C 0.189 176.406 176.094 0.206 0.000 1.035 78 V CA -0.699 61.701 62.300 0.166 0.000 0.873 78 V CB 1.969 33.924 31.823 0.219 0.000 0.992 78 V HN 0.451 nan 8.190 nan 0.000 0.428 79 V N 0.502 120.554 119.914 0.230 0.000 2.823 79 V HA 0.694 4.814 4.120 0.000 0.000 0.312 79 V C -0.276 175.995 176.094 0.295 0.000 1.072 79 V CA -0.798 61.641 62.300 0.232 0.000 0.937 79 V CB 2.025 33.922 31.823 0.123 0.000 1.013 79 V HN 0.789 nan 8.190 nan 0.000 0.430 80 E N 2.110 122.457 120.200 0.245 0.000 2.360 80 E HA 0.157 4.507 4.350 0.000 0.000 0.269 80 E C 1.279 177.823 176.600 -0.093 0.000 1.022 80 E CA 0.780 57.159 56.400 -0.035 0.000 0.887 80 E CB 1.849 31.541 29.700 -0.013 0.000 0.990 80 E HN 1.046 nan 8.360 nan 0.000 0.426 81 S N 3.583 119.148 115.700 -0.224 0.000 2.474 81 S HA -0.139 4.331 4.470 0.000 0.000 0.235 81 S C 1.195 175.606 174.600 -0.315 0.000 0.997 81 S CA 1.134 59.188 58.200 -0.244 0.000 0.949 81 S CB -0.155 62.854 63.200 -0.318 0.000 0.766 81 S HN 0.632 nan 8.310 nan 0.000 0.517 82 H N 1.030 120.061 119.070 -0.066 0.000 2.393 82 H HA 0.141 4.697 4.556 0.000 0.000 0.301 82 H C 2.705 178.022 175.328 -0.019 0.000 1.019 82 H CA 1.263 57.289 56.048 -0.038 0.000 1.311 82 H CB -0.231 29.506 29.762 -0.041 0.000 1.475 82 H HN 0.569 nan 8.280 nan 0.000 0.572 83 T N -2.226 112.399 114.554 0.118 0.000 2.867 83 T HA 0.015 4.365 4.350 0.000 0.000 0.268 83 T C 2.010 176.746 174.700 0.060 0.000 1.057 83 T CA 1.062 63.208 62.100 0.076 0.000 1.136 83 T CB -0.473 68.435 68.868 0.067 0.000 0.874 83 T HN 0.594 nan 8.240 nan 0.000 0.466 84 G N 1.621 110.453 108.800 0.052 0.000 2.179 84 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 84 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 84 G C 0.182 175.126 174.900 0.074 0.000 0.977 84 G CA 0.193 45.324 45.100 0.051 0.000 0.641 84 G HN 0.884 nan 8.290 nan 0.000 0.533 85 R N 1.200 121.754 120.500 0.090 0.000 2.522 85 R HA 0.323 4.663 4.340 0.000 0.000 0.284 85 R C -0.036 176.348 176.300 0.140 0.000 1.032 85 R CA 0.520 56.684 56.100 0.106 0.000 1.049 85 R CB 0.053 30.423 30.300 0.116 0.000 0.956 85 R HN 0.133 nan 8.270 nan 0.000 0.422 86 T N 5.596 120.220 114.554 0.116 0.000 2.870 86 T HA 0.067 4.417 4.350 0.000 0.000 0.300 86 T C -0.080 174.704 174.700 0.139 0.000 0.989 86 T CA -0.334 61.840 62.100 0.123 0.000 1.139 86 T CB 0.524 69.444 68.868 0.086 0.000 0.920 86 T HN 0.374 nan 8.240 nan 0.000 0.537 87 L N 4.148 125.469 121.223 0.163 0.000 2.315 87 L HA 0.321 4.661 4.340 0.000 0.000 0.283 87 L C -0.074 176.841 176.870 0.074 0.000 1.089 87 L CA -0.356 54.564 54.840 0.133 0.000 0.833 87 L CB 0.543 42.673 42.059 0.118 0.000 1.170 87 L HN 0.482 nan 8.230 nan 0.000 0.442 88 D N 5.225 125.655 120.400 0.050 0.000 2.347 88 D HA 0.319 4.959 4.640 0.000 0.000 0.235 88 D C -0.794 175.512 176.300 0.011 0.000 1.149 88 D CA 0.024 54.042 54.000 0.030 0.000 0.850 88 D CB 0.385 41.200 40.800 0.024 0.000 1.061 88 D HN 0.459 nan 8.370 nan 0.000 0.487 89 L N 3.613 124.850 121.223 0.024 0.000 2.334 89 L HA 0.625 4.965 4.340 0.000 0.000 0.275 89 L C 0.349 177.244 176.870 0.041 0.000 1.036 89 L CA -0.933 53.932 54.840 0.042 0.000 0.807 89 L CB 1.731 43.814 42.059 0.040 0.000 1.231 89 L HN 0.231 nan 8.230 nan 0.000 0.438 90 R N 2.390 122.928 120.500 0.063 0.000 2.510 90 R HA 0.490 4.831 4.340 0.000 0.000 0.287 90 R C -1.289 175.054 176.300 0.072 0.000 1.084 90 R CA -0.551 55.574 56.100 0.041 0.000 0.934 90 R CB 1.446 31.750 30.300 0.007 0.000 1.201 90 R HN 0.560 nan 8.270 nan 0.000 0.431 91 I N 5.516 126.114 120.570 0.046 0.000 2.588 91 I HA 0.146 4.316 4.170 0.000 0.000 0.283 91 I C 0.218 176.324 176.117 -0.017 0.000 1.119 91 I CA 0.153 61.470 61.300 0.028 0.000 1.419 91 I CB 0.842 38.831 38.000 -0.019 0.000 1.394 91 I HN 0.503 nan 8.210 nan 0.000 0.562 92 I N 8.314 128.866 120.570 -0.030 0.000 2.595 92 I HA 0.315 4.486 4.170 0.000 0.000 0.275 92 I C -2.529 173.524 176.117 -0.107 0.000 1.092 92 I CA -1.552 59.712 61.300 -0.059 0.000 1.145 92 I CB 0.965 38.940 38.000 -0.042 0.000 1.276 92 I HN 0.301 nan 8.210 nan 0.000 0.497 93 P HA 0.629 nan 4.420 nan 0.000 0.289 93 P C -1.174 175.972 177.300 -0.256 0.000 1.302 93 P CA -0.941 61.923 63.100 -0.392 0.000 0.923 93 P CB 2.668 33.772 31.700 -0.995 0.000 1.238 94 R N 0.941 121.367 120.500 -0.124 0.000 2.634 94 R HA 0.557 4.897 4.340 0.000 0.000 0.263 94 R C -1.223 175.211 176.300 0.223 0.000 1.060 94 R CA -0.710 55.462 56.100 0.119 0.000 0.898 94 R CB 1.528 31.898 30.300 0.116 0.000 1.253 94 R HN 0.393 nan 8.270 nan 0.000 0.461 95 I N 2.791 123.531 120.570 0.283 0.000 2.359 95 I HA 0.215 4.385 4.170 0.000 0.000 0.294 95 I C 0.001 176.306 176.117 0.313 0.000 0.987 95 I CA -0.207 61.268 61.300 0.291 0.000 1.225 95 I CB 1.708 39.817 38.000 0.182 0.000 1.366 95 I HN 0.611 nan 8.210 nan 0.000 0.466 96 D N 5.082 125.719 120.400 0.396 0.000 2.469 96 D HA 0.190 4.830 4.640 0.000 0.000 0.213 96 D C 0.212 176.860 176.300 0.580 0.000 1.135 96 D CA 0.292 54.599 54.000 0.512 0.000 0.834 96 D CB 0.798 41.882 40.800 0.473 0.000 1.009 96 D HN 0.411 nan 8.370 nan 0.000 0.507 97 R N -1.305 119.476 120.500 0.470 0.000 2.634 97 R HA 0.442 4.782 4.340 0.000 0.000 0.263 97 R C -0.054 176.478 176.300 0.387 0.000 1.060 97 R CA 0.234 56.551 56.100 0.362 0.000 0.898 97 R CB 1.349 31.788 30.300 0.232 0.000 1.253 97 R HN 0.020 nan 8.270 nan 0.000 0.461 98 G N 1.565 110.509 108.800 0.241 0.000 2.218 98 G HA2 -0.176 3.785 3.960 0.000 0.000 0.216 98 G HA3 -0.176 3.785 3.960 0.000 0.000 0.216 98 G C -0.692 174.051 174.900 -0.262 0.000 0.994 98 G CA 0.006 45.146 45.100 0.068 0.000 0.637 98 G HN 0.342 nan 8.290 nan 0.000 0.505 99 F N 1.897 121.990 119.950 0.238 0.000 2.547 99 F HA 0.544 5.071 4.527 0.000 0.000 0.316 99 F C -0.443 175.590 175.800 0.388 0.000 1.121 99 F CA -0.946 57.218 58.000 0.273 0.000 0.911 99 F CB 1.940 41.068 39.000 0.213 0.000 1.179 99 F HN -0.089 nan 8.300 nan 0.000 0.443 100 D N 0.766 121.411 120.400 0.409 0.000 2.248 100 D HA 0.116 4.756 4.640 0.000 0.000 0.246 100 D C -0.987 175.194 176.300 -0.199 0.000 1.027 100 D CA -0.435 53.688 54.000 0.205 0.000 0.853 100 D CB 1.959 42.794 40.800 0.058 0.000 1.243 100 D HN 0.649 nan 8.370 nan 0.000 0.462 101 H N 2.715 121.072 119.070 -1.188 0.000 2.820 101 H HA 0.227 4.783 4.556 0.000 0.000 0.278 101 H C -0.662 174.225 175.328 -0.735 0.000 1.142 101 H CA -0.623 54.495 56.048 -1.549 0.000 1.346 101 H CB 0.366 28.848 29.762 -2.132 0.000 1.438 101 H HN 0.178 nan 8.280 nan 0.000 0.473 102 I N 5.158 125.464 120.570 -0.439 0.000 2.411 102 I HA 0.058 4.228 4.170 0.000 0.000 0.284 102 I C -0.015 175.932 176.117 -0.284 0.000 1.012 102 I CA -0.667 60.467 61.300 -0.277 0.000 1.119 102 I CB 1.300 39.221 38.000 -0.131 0.000 1.261 102 I HN 0.820 nan 8.210 nan 0.000 0.448 103 D N 6.097 126.321 120.400 -0.292 0.000 2.697 103 D HA -0.185 4.455 4.640 0.000 0.000 0.238 103 D C 0.536 176.689 176.300 -0.245 0.000 1.152 103 D CA 0.827 54.691 54.000 -0.227 0.000 0.666 103 D CB -0.344 40.378 40.800 -0.132 0.000 1.037 103 D HN 0.689 nan 8.370 nan 0.000 0.423 104 E N -2.232 117.724 120.200 -0.407 0.000 3.170 104 E HA -0.253 4.097 4.350 0.000 0.000 0.284 104 E C 0.054 176.573 176.600 -0.136 0.000 0.967 104 E CA 1.339 57.566 56.400 -0.287 0.000 0.919 104 E CB -1.238 28.377 29.700 -0.143 0.000 1.469 104 E HN 0.717 nan 8.360 nan 0.000 0.444 105 E N -0.830 119.268 120.200 -0.171 0.000 2.244 105 E HA 0.471 4.822 4.350 0.000 0.000 0.266 105 E C -0.397 176.133 176.600 -0.116 0.000 0.914 105 E CA -0.728 55.639 56.400 -0.056 0.000 0.794 105 E CB 0.900 30.595 29.700 -0.009 0.000 1.210 105 E HN -0.014 nan 8.360 nan 0.000 0.414 106 W N 1.574 122.920 121.300 0.076 0.000 2.335 106 W HA 0.395 5.055 4.660 0.001 0.000 0.307 106 W C -0.781 175.834 176.519 0.160 0.000 1.117 106 W CA -0.455 56.930 57.345 0.067 0.000 1.228 106 W CB 1.197 30.613 29.460 -0.074 0.000 1.240 106 W HN 0.130 nan 8.180 nan 0.000 0.468 107 V N 4.112 124.266 119.914 0.401 0.000 2.487 107 V HA 0.813 4.933 4.120 0.000 0.000 0.298 107 V C 0.370 176.583 176.094 0.199 0.000 1.028 107 V CA -0.745 61.704 62.300 0.249 0.000 0.860 107 V CB 1.105 32.983 31.823 0.091 0.000 0.991 107 V HN 0.648 nan 8.190 nan 0.000 0.427 108 G N 2.444 111.250 108.800 0.010 0.000 2.644 108 G HA2 0.671 4.632 3.960 0.000 0.000 0.307 108 G HA3 0.671 4.632 3.960 0.000 0.000 0.307 108 G C -2.073 172.740 174.900 -0.144 0.000 1.250 108 G CA -0.532 44.331 45.100 -0.394 0.000 0.996 108 G HN 0.409 nan 8.290 nan 0.000 0.489 109 Y N -0.040 120.116 120.300 -0.241 0.000 2.350 109 Y HA 0.351 4.902 4.550 0.001 0.000 0.338 109 Y C 1.468 177.345 175.900 -0.040 0.000 0.961 109 Y CA -0.848 57.175 58.100 -0.127 0.000 1.100 109 Y CB 2.539 40.937 38.460 -0.103 0.000 1.179 109 Y HN 0.680 nan 8.280 nan 0.000 0.454 110 K N 2.179 122.584 120.400 0.009 0.000 2.089 110 K HA -0.204 4.116 4.320 0.000 0.000 0.210 110 K C 1.393 178.081 176.600 0.146 0.000 1.048 110 K CA 1.859 58.184 56.287 0.064 0.000 0.926 110 K CB 0.121 32.622 32.500 0.002 0.000 0.714 110 K HN 0.697 nan 8.250 nan 0.000 0.448 111 R N 0.262 120.866 120.500 0.172 0.000 2.276 111 R HA 0.037 4.378 4.340 0.000 0.000 0.203 111 R C -0.027 176.318 176.300 0.075 0.000 1.017 111 R CA 0.240 56.419 56.100 0.132 0.000 1.010 111 R CB -0.039 30.357 30.300 0.159 0.000 0.900 111 R HN 0.215 nan 8.270 nan 0.000 0.469 112 N N -0.267 118.502 118.700 0.114 0.000 2.402 112 N HA 0.190 4.931 4.740 0.000 0.000 0.294 112 N C -0.810 174.796 175.510 0.160 0.000 1.203 112 N CA -0.577 52.489 53.050 0.027 0.000 0.838 112 N CB 0.751 39.248 38.487 0.015 0.000 1.306 112 N HN -0.029 nan 8.380 nan 0.000 0.510 113 Y N 0.455 120.765 120.300 0.016 0.000 2.346 113 Y HA 0.205 4.755 4.550 0.000 0.000 0.330 113 Y C 0.422 176.381 175.900 0.099 0.000 1.178 113 Y CA -0.812 57.285 58.100 -0.004 0.000 1.331 113 Y CB 0.539 38.970 38.460 -0.047 0.000 1.253 113 Y HN 0.428 nan 8.280 nan 0.000 0.529 114 F N -0.628 119.447 119.950 0.208 0.000 2.556 114 F HA 0.725 5.252 4.527 0.000 0.000 0.327 114 F C -0.860 175.050 175.800 0.183 0.000 1.059 114 F CA -1.027 57.099 58.000 0.209 0.000 0.953 114 F CB 1.386 40.583 39.000 0.328 0.000 1.227 114 F HN 0.130 nan 8.300 nan 0.000 0.478 115 T N 3.969 118.799 114.554 0.459 0.000 2.812 115 T HA 0.577 4.928 4.350 0.000 0.000 0.282 115 T C -1.660 173.318 174.700 0.464 0.000 0.990 115 T CA -0.374 61.925 62.100 0.331 0.000 0.960 115 T CB 1.303 70.345 68.868 0.291 0.000 0.948 115 T HN 0.677 nan 8.240 nan 0.000 0.438 116 L N 6.103 127.574 121.223 0.414 0.000 2.376 116 L HA 0.776 5.116 4.340 0.000 0.000 0.275 116 L C -0.651 176.397 176.870 0.298 0.000 0.987 116 L CA -0.890 54.180 54.840 0.383 0.000 0.828 116 L CB 1.239 43.560 42.059 0.436 0.000 1.249 116 L HN 0.506 nan 8.230 nan 0.000 0.409 117 V N 1.791 121.823 119.914 0.198 0.000 2.815 117 V HA 0.986 5.106 4.120 0.000 0.000 0.314 117 V C -0.299 175.833 176.094 0.062 0.000 1.064 117 V CA -0.398 61.983 62.300 0.134 0.000 0.952 117 V CB 1.646 33.538 31.823 0.114 0.000 1.020 117 V HN 0.883 nan 8.190 nan 0.000 0.439 118 S N 1.346 117.083 115.700 0.062 0.000 2.537 118 S HA 0.822 5.292 4.470 0.000 0.000 0.271 118 S C -0.381 174.249 174.600 0.049 0.000 1.148 118 S CA 0.138 58.347 58.200 0.015 0.000 0.868 118 S CB 2.046 65.242 63.200 -0.006 0.000 1.115 118 S HN 1.633 nan 8.310 nan 0.000 0.461 119 T N 0.616 115.190 114.554 0.033 0.000 2.807 119 T HA 0.890 5.240 4.350 0.000 0.000 0.277 119 T C -0.589 174.199 174.700 0.147 0.000 1.006 119 T CA -0.800 61.337 62.100 0.062 0.000 1.006 119 T CB 1.122 69.966 68.868 -0.040 0.000 1.274 119 T HN 0.863 nan 8.240 nan 0.000 0.569 120 F N -1.445 118.450 119.950 -0.092 0.000 2.629 120 F HA 0.927 5.454 4.527 0.000 0.000 0.316 120 F C -0.834 174.859 175.800 -0.180 0.000 1.081 120 F CA -1.086 56.839 58.000 -0.124 0.000 0.954 120 F CB 1.739 40.668 39.000 -0.119 0.000 1.337 120 F HN 0.474 nan 8.300 nan 0.000 0.474 121 E N 0.666 120.731 120.200 -0.226 0.000 2.369 121 E HA 0.377 4.727 4.350 0.000 0.000 0.270 121 E C -1.351 175.081 176.600 -0.279 0.000 0.909 121 E CA -0.715 55.453 56.400 -0.388 0.000 0.775 121 E CB 2.405 31.959 29.700 -0.243 0.000 1.270 121 E HN 0.759 nan 8.360 nan 0.000 0.445 122 T N -1.318 113.017 114.554 -0.364 0.000 2.977 122 T HA 0.523 4.874 4.350 0.000 0.000 0.346 122 T C 0.832 175.439 174.700 -0.156 0.000 1.140 122 T CA -0.351 61.602 62.100 -0.245 0.000 1.040 122 T CB 1.177 69.822 68.868 -0.372 0.000 1.046 122 T HN 0.371 nan 8.240 nan 0.000 0.494 123 A N 3.636 126.404 122.820 -0.088 0.000 1.978 123 A HA -0.116 4.204 4.320 0.000 0.000 0.220 123 A C 1.994 179.558 177.584 -0.033 0.000 1.170 123 A CA 1.481 53.483 52.037 -0.058 0.000 0.636 123 A CB -0.499 18.481 19.000 -0.033 0.000 0.810 123 A HN 0.867 nan 8.150 nan 0.000 0.448 124 N N -1.786 116.908 118.700 -0.010 0.000 2.238 124 N HA 0.159 4.899 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 0.021 53.086 53.050 0.024 0.000 0.854 124 N CB -0.378 38.137 38.487 0.046 0.000 1.041 124 N HN 0.252 nan 8.380 nan 0.000 0.510 125 C N 2.198 121.515 119.300 0.029 0.000 2.607 125 C HA 0.279 4.739 4.460 0.000 0.000 0.350 125 C C -1.051 173.949 174.990 0.015 0.000 1.101 125 C CA -1.048 58.021 59.018 0.084 0.000 1.282 125 C CB 0.243 28.109 27.740 0.209 0.000 1.825 125 C HN 0.542 nan 8.230 nan 0.000 0.460 126 D N 3.798 124.223 120.400 0.042 0.000 2.339 126 D HA 0.055 4.696 4.640 0.000 0.000 0.245 126 D C 1.109 177.433 176.300 0.039 0.000 1.115 126 D CA -0.560 53.441 54.000 0.003 0.000 0.917 126 D CB 1.029 41.839 40.800 0.016 0.000 1.192 126 D HN 0.458 nan 8.370 nan 0.000 0.428 127 L N 1.289 122.499 121.223 -0.022 0.000 2.012 127 L HA -0.215 4.126 4.340 0.000 0.000 0.210 127 L C 1.599 178.570 176.870 0.168 0.000 1.073 127 L CA 1.970 56.820 54.840 0.016 0.000 0.748 127 L CB -0.664 41.361 42.059 -0.058 0.000 0.891 127 L HN 0.386 nan 8.230 nan 0.000 0.431 128 D N -1.182 119.289 120.400 0.118 0.000 2.117 128 D HA -0.166 4.474 4.640 0.000 0.000 0.197 128 D C 2.040 178.439 176.300 0.165 0.000 0.987 128 D CA 1.910 55.993 54.000 0.139 0.000 0.829 128 D CB -0.340 40.511 40.800 0.086 0.000 0.961 128 D HN 0.400 nan 8.370 nan 0.000 0.460 129 T N 0.746 115.395 114.554 0.160 0.000 2.737 129 T HA -0.137 4.213 4.350 0.000 0.000 0.265 129 T C 1.714 176.576 174.700 0.270 0.000 1.038 129 T CA 0.621 62.822 62.100 0.168 0.000 1.144 129 T CB -0.516 68.440 68.868 0.147 0.000 0.866 129 T HN 0.133 nan 8.240 nan 0.000 0.434 130 F N 1.860 121.922 119.950 0.187 0.000 2.091 130 F HA -0.114 4.413 4.527 0.001 0.000 0.299 130 F C 1.839 177.862 175.800 0.373 0.000 1.103 130 F CA 1.335 59.525 58.000 0.318 0.000 1.228 130 F CB -0.442 38.651 39.000 0.157 0.000 0.984 130 F HN 0.056 nan 8.300 nan 0.000 0.477 131 L N -0.133 121.308 121.223 0.365 0.000 2.291 131 L HA -0.147 4.193 4.340 0.000 0.000 0.214 131 L C 2.129 179.197 176.870 0.329 0.000 1.120 131 L CA 1.196 56.210 54.840 0.289 0.000 0.799 131 L CB -0.544 41.719 42.059 0.339 0.000 0.925 131 L HN 0.098 nan 8.230 nan 0.000 0.446 132 K N -0.880 119.679 120.400 0.264 0.000 2.361 132 K HA 0.086 4.406 4.320 0.000 0.000 0.196 132 K C 0.885 177.543 176.600 0.098 0.000 1.039 132 K CA -0.042 56.353 56.287 0.180 0.000 1.001 132 K CB 0.333 32.832 32.500 -0.002 0.000 0.795 132 K HN 0.165 nan 8.250 nan 0.000 0.495 133 S N 0.472 116.199 115.700 0.045 0.000 2.671 133 S HA 0.283 4.754 4.470 0.000 0.000 0.272 133 S C 0.069 174.533 174.600 -0.227 0.000 1.174 133 S CA -0.883 57.232 58.200 -0.142 0.000 1.004 133 S CB 1.404 64.416 63.200 -0.313 0.000 1.077 133 S HN 0.267 nan 8.310 nan 0.000 0.553 134 S N -0.258 115.159 115.700 -0.472 0.000 2.569 134 S HA 0.824 5.295 4.470 0.000 0.000 0.280 134 S C -1.450 172.739 174.600 -0.684 0.000 1.111 134 S CA -0.797 57.185 58.200 -0.364 0.000 0.887 134 S CB 0.727 63.834 63.200 -0.153 0.000 1.095 134 S HN 0.441 nan 8.310 nan 0.000 0.476 135 F N 0.337 120.286 119.950 -0.002 0.000 2.578 135 F HA 0.578 5.105 4.527 0.000 0.000 0.311 135 F C -0.412 175.374 175.800 -0.023 0.000 1.094 135 F CA -0.625 57.391 58.000 0.027 0.000 0.923 135 F CB 2.150 41.232 39.000 0.137 0.000 1.230 135 F HN 0.510 nan 8.300 nan 0.000 0.450 136 D N 2.073 122.565 120.400 0.154 0.000 2.340 136 D HA 0.498 5.138 4.640 0.000 0.000 0.240 136 D C -0.595 175.746 176.300 0.068 0.000 1.001 136 D CA -0.395 53.638 54.000 0.056 0.000 0.888 136 D CB 2.479 43.285 40.800 0.010 0.000 1.310 136 D HN 0.301 nan 8.370 nan 0.000 0.474 137 L N 1.034 122.262 121.223 0.010 0.000 2.349 137 L HA 0.295 4.635 4.340 0.000 0.000 0.275 137 L C 0.325 177.202 176.870 0.011 0.000 1.115 137 L CA -0.525 54.319 54.840 0.006 0.000 0.820 137 L CB 0.801 42.837 42.059 -0.038 0.000 1.135 137 L HN 0.158 nan 8.230 nan 0.000 0.445 138 L N 5.019 126.258 121.223 0.028 0.000 2.288 138 L HA 0.268 4.608 4.340 0.000 0.000 0.283 138 L C 0.196 177.076 176.870 0.016 0.000 1.072 138 L CA -0.493 54.361 54.840 0.023 0.000 0.862 138 L CB 1.061 43.142 42.059 0.037 0.000 1.245 138 L HN 0.466 nan 8.230 nan 0.000 0.432 147 R N 1.187 121.670 120.500 -0.027 0.000 2.518 147 R HA 0.397 4.737 4.340 0.000 0.000 0.296 147 R C -0.842 175.433 176.300 -0.042 0.000 1.080 147 R CA -0.711 55.372 56.100 -0.029 0.000 0.922 147 R CB 2.126 32.410 30.300 -0.027 0.000 1.184 147 R HN 0.242 nan 8.270 nan 0.000 0.445 148 L N 2.788 123.981 121.223 -0.051 0.000 2.312 148 L HA 0.455 4.795 4.340 0.000 0.000 0.281 148 L C 0.462 177.291 176.870 -0.068 0.000 1.070 148 L CA -0.820 53.979 54.840 -0.069 0.000 0.805 148 L CB 0.881 42.885 42.059 -0.092 0.000 1.174 148 L HN 0.269 nan 8.230 nan 0.000 0.434 149 R N 2.433 122.891 120.500 -0.070 0.000 2.389 149 R HA 0.292 4.632 4.340 0.000 0.000 0.295 149 R C -1.096 175.142 176.300 -0.103 0.000 1.075 149 R CA -0.319 55.742 56.100 -0.065 0.000 1.005 149 R CB 0.719 30.987 30.300 -0.053 0.000 0.987 149 R HN 0.365 nan 8.270 nan 0.000 0.452 150 V N 6.476 126.325 119.914 -0.108 0.000 2.470 150 V HA 0.010 4.130 4.120 0.000 0.000 0.276 150 V C 1.034 177.013 176.094 -0.192 0.000 1.040 150 V CA -0.104 62.055 62.300 -0.234 0.000 1.008 150 V CB 1.326 32.948 31.823 -0.335 0.000 0.990 150 V HN 0.808 nan 8.190 nan 0.000 0.477 151 Q N 4.055 123.705 119.800 -0.249 0.000 2.123 151 Q HA 0.075 4.415 4.340 0.000 0.000 0.196 151 Q C 0.069 175.997 176.000 -0.119 0.000 0.958 151 Q CA 1.338 57.068 55.803 -0.121 0.000 0.841 151 Q CB 0.201 28.901 28.738 -0.063 0.000 0.915 151 Q HN 0.919 nan 8.270 nan 0.000 0.455 152 Y N -4.011 115.994 120.300 -0.492 0.000 2.702 152 Y HA 0.548 5.098 4.550 0.000 0.000 0.336 152 Y C -1.312 174.220 175.900 -0.613 0.000 1.203 152 Y CA -2.005 55.639 58.100 -0.759 0.000 1.072 152 Y CB 0.198 37.842 38.460 -1.360 0.000 1.327 152 Y HN -0.234 nan 8.280 nan 0.000 0.456 153 F N 1.581 121.524 119.950 -0.012 0.000 2.397 153 F HA 0.903 5.430 4.527 0.000 0.000 0.331 153 F C 0.398 176.287 175.800 0.148 0.000 1.090 153 F CA -0.182 57.815 58.000 -0.005 0.000 1.065 153 F CB 2.011 41.031 39.000 0.034 0.000 1.184 153 F HN 0.870 nan 8.300 nan 0.000 0.499 154 A N 2.537 125.488 122.820 0.217 0.000 2.612 154 A HA 0.791 5.112 4.320 0.000 0.000 0.293 154 A C -1.521 176.252 177.584 0.315 0.000 1.075 154 A CA -0.594 51.644 52.037 0.335 0.000 0.680 154 A CB 1.207 20.476 19.000 0.448 0.000 1.279 154 A HN 0.672 nan 8.150 nan 0.000 0.411 155 I N 0.975 121.719 120.570 0.289 0.000 2.562 155 I HA 0.485 4.656 4.170 0.000 0.000 0.301 155 I C -0.076 176.146 176.117 0.175 0.000 1.003 155 I CA -0.610 60.833 61.300 0.238 0.000 1.127 155 I CB 2.264 40.382 38.000 0.197 0.000 1.304 155 I HN 0.853 nan 8.210 nan 0.000 0.446 156 K N 6.131 126.555 120.400 0.040 0.000 2.443 156 K HA 0.779 5.099 4.320 0.000 0.000 0.251 156 K C -1.115 175.397 176.600 -0.146 0.000 0.972 156 K CA -0.858 55.357 56.287 -0.120 0.000 0.833 156 K CB 2.566 34.844 32.500 -0.370 0.000 1.317 156 K HN 0.596 nan 8.250 nan 0.000 0.441 157 I N -2.028 118.375 120.570 -0.279 0.000 2.693 157 I HA 0.605 4.775 4.170 0.000 0.000 0.303 157 I C -1.161 174.855 176.117 -0.168 0.000 1.025 157 I CA -0.957 60.198 61.300 -0.242 0.000 1.086 157 I CB 2.104 39.850 38.000 -0.423 0.000 1.268 157 I HN 0.589 nan 8.210 nan 0.000 0.440 158 K N 2.962 123.327 120.400 -0.058 0.000 2.512 158 K HA 0.804 5.124 4.320 0.000 0.000 0.263 158 K C -1.391 175.222 176.600 0.021 0.000 0.966 158 K CA -0.978 55.282 56.287 -0.044 0.000 0.851 158 K CB 2.504 34.969 32.500 -0.058 0.000 1.395 158 K HN 0.839 nan 8.250 nan 0.000 0.440 159 A N 1.942 124.768 122.820 0.010 0.000 2.337 159 A HA 0.666 4.986 4.320 0.000 0.000 0.329 159 A C -1.013 176.656 177.584 0.142 0.000 1.146 159 A CA -0.591 51.515 52.037 0.116 0.000 0.800 159 A CB 0.829 19.875 19.000 0.077 0.000 1.220 159 A HN 0.611 nan 8.150 nan 0.000 0.472 160 K N 1.133 121.673 120.400 0.233 0.000 2.477 160 K HA 0.272 4.592 4.320 0.000 0.000 0.255 160 K C -1.058 175.717 176.600 0.292 0.000 0.952 160 K CA -1.084 55.307 56.287 0.173 0.000 0.826 160 K CB 1.839 34.331 32.500 -0.013 0.000 1.331 160 K HN 0.716 nan 8.250 nan 0.000 0.437 161 N N 1.932 120.741 118.700 0.181 0.000 2.416 161 N HA -0.057 4.683 4.740 0.000 0.000 0.265 161 N C 0.045 175.563 175.510 0.013 0.000 1.195 161 N CA 0.571 53.626 53.050 0.009 0.000 0.943 161 N CB 0.997 39.460 38.487 -0.040 0.000 1.115 161 N HN 0.581 nan 8.380 nan 0.000 0.481 162 D N 2.282 122.685 120.400 0.004 0.000 2.312 162 D HA -0.070 4.570 4.640 0.000 0.000 0.211 162 D C 0.433 176.744 176.300 0.018 0.000 0.964 162 D CA 0.978 55.006 54.000 0.048 0.000 0.877 162 D CB 0.431 41.258 40.800 0.045 0.000 0.924 162 D HN 0.501 nan 8.370 nan 0.000 0.515 163 D N -0.397 119.997 120.400 -0.010 0.000 2.240 163 D HA -0.063 4.577 4.640 0.000 0.000 0.206 163 D C 1.096 177.393 176.300 -0.006 0.000 0.963 163 D CA 0.923 54.921 54.000 -0.004 0.000 0.863 163 D CB 0.042 40.839 40.800 -0.005 0.000 0.973 163 D HN 0.473 nan 8.370 nan 0.000 0.501 164 D N -1.089 119.305 120.400 -0.010 0.000 2.520 164 D HA 0.006 4.647 4.640 0.000 0.000 0.223 164 D C 0.204 176.507 176.300 0.006 0.000 1.186 164 D CA 0.000 53.998 54.000 -0.003 0.000 0.821 164 D CB 0.369 41.163 40.800 -0.011 0.000 1.072 164 D HN -0.150 nan 8.370 nan 0.000 0.518 165 D N -0.619 119.789 120.400 0.014 0.000 3.077 165 D HA -0.157 4.483 4.640 0.000 0.000 0.212 165 D C -0.750 175.552 176.300 0.003 0.000 1.125 165 D CA 1.249 55.257 54.000 0.012 0.000 0.970 165 D CB -1.678 39.131 40.800 0.015 0.000 1.110 165 D HN 0.240 nan 8.370 nan 0.000 0.419 166 T N 1.170 115.733 114.554 0.014 0.000 2.888 166 T HA 0.095 4.446 4.350 0.000 0.000 0.301 166 T C 0.300 175.025 174.700 0.041 0.000 1.001 166 T CA 0.072 62.186 62.100 0.023 0.000 1.147 166 T CB 1.186 70.073 68.868 0.032 0.000 0.931 166 T HN 0.203 nan 8.240 nan 0.000 0.541 167 E N 2.797 123.013 120.200 0.027 0.000 2.338 167 E HA 0.235 4.585 4.350 0.000 0.000 0.272 167 E C -0.559 176.088 176.600 0.078 0.000 1.029 167 E CA -0.589 55.830 56.400 0.032 0.000 0.872 167 E CB 0.407 30.106 29.700 -0.002 0.000 1.015 167 E HN 0.334 nan 8.360 nan 0.000 0.417 168 I N 4.001 124.642 120.570 0.118 0.000 2.433 168 I HA 0.225 4.395 4.170 0.000 0.000 0.292 168 I C -0.166 176.004 176.117 0.089 0.000 1.001 168 I CA -0.956 60.441 61.300 0.160 0.000 1.119 168 I CB 1.269 39.459 38.000 0.316 0.000 1.289 168 I HN 0.547 nan 8.210 nan 0.000 0.438 169 N N 6.167 124.905 118.700 0.063 0.000 2.492 169 N HA 0.325 5.065 4.740 0.000 0.000 0.262 169 N C -0.427 175.068 175.510 -0.025 0.000 1.202 169 N CA -0.025 53.031 53.050 0.010 0.000 0.926 169 N CB 1.227 39.720 38.487 0.009 0.000 1.078 169 N HN 0.433 nan 8.380 nan 0.000 0.454 170 L N 1.112 122.282 121.223 -0.089 0.000 2.334 170 L HA 0.609 4.949 4.340 0.000 0.000 0.272 170 L C 0.067 176.841 176.870 -0.159 0.000 1.020 170 L CA -0.953 53.792 54.840 -0.157 0.000 0.812 170 L CB 1.908 43.848 42.059 -0.199 0.000 1.264 170 L HN 0.115 nan 8.230 nan 0.000 0.439 171 V N 2.114 121.910 119.914 -0.197 0.000 2.876 171 V HA 0.497 4.618 4.120 0.000 0.000 0.312 171 V C -1.063 174.788 176.094 -0.406 0.000 1.085 171 V CA -0.246 61.892 62.300 -0.269 0.000 0.945 171 V CB 2.433 34.141 31.823 -0.191 0.000 1.017 171 V HN 0.842 nan 8.190 nan 0.000 0.428 172 Q N 2.495 121.882 119.800 -0.689 0.000 2.413 172 Q HA 0.601 4.942 4.340 0.000 0.000 0.276 172 Q C -1.749 173.601 176.000 -1.083 0.000 1.099 172 Q CA -0.752 54.518 55.803 -0.889 0.000 0.814 172 Q CB 2.760 30.780 28.738 -1.197 0.000 1.379 172 Q HN 0.884 nan 8.270 nan 0.000 0.436 173 H N -0.891 117.832 119.070 -0.579 0.000 2.797 173 H HA 0.387 4.944 4.556 0.000 0.000 0.362 173 H C -0.170 175.136 175.328 -0.036 0.000 1.183 173 H CA -0.466 55.442 56.048 -0.233 0.000 1.197 173 H CB 1.647 31.371 29.762 -0.062 0.000 1.835 173 H HN 0.689 nan 8.280 nan 0.000 0.567 174 T N -1.717 113.019 114.554 0.303 0.000 2.788 174 T HA 0.366 4.716 4.350 0.000 0.000 0.280 174 T C 1.538 176.323 174.700 0.142 0.000 0.984 174 T CA -0.233 61.995 62.100 0.213 0.000 0.972 174 T CB 0.862 69.838 68.868 0.180 0.000 1.039 174 T HN 0.661 nan 8.240 nan 0.000 0.530 175 A N 0.624 123.504 122.820 0.100 0.000 2.024 175 A HA -0.060 4.260 4.320 0.000 0.000 0.220 175 A C 2.153 179.803 177.584 0.110 0.000 1.164 175 A CA 1.064 53.163 52.037 0.103 0.000 0.643 175 A CB -0.699 18.345 19.000 0.074 0.000 0.806 175 A HN 0.720 nan 8.150 nan 0.000 0.451 176 K N -0.997 119.465 120.400 0.103 0.000 2.432 176 K HA 0.032 4.352 4.320 0.000 0.000 0.196 176 K C 1.111 177.768 176.600 0.094 0.000 1.038 176 K CA 0.618 56.956 56.287 0.086 0.000 0.986 176 K CB -0.402 32.144 32.500 0.075 0.000 0.782 176 K HN 0.640 nan 8.250 nan 0.000 0.485 177 R N 0.507 121.088 120.500 0.136 0.000 3.883 177 R HA -0.275 4.065 4.340 0.000 0.000 0.407 177 R C 0.477 176.848 176.300 0.117 0.000 0.242 177 R CA 2.296 58.442 56.100 0.077 0.000 1.306 177 R CB -1.317 28.968 30.300 -0.025 0.000 0.973 177 R HN 0.124 nan 8.270 nan 0.000 0.574 178 D N 0.490 120.900 120.400 0.017 0.000 2.350 178 D HA -0.036 4.605 4.640 0.000 0.000 0.216 178 D C 1.061 177.407 176.300 0.077 0.000 0.968 178 D CA 0.887 54.925 54.000 0.064 0.000 0.894 178 D CB 0.009 40.816 40.800 0.011 0.000 0.909 178 D HN 0.223 nan 8.370 nan 0.000 0.520 179 K N 0.243 120.683 120.400 0.067 0.000 2.444 179 K HA 0.195 4.516 4.320 0.000 0.000 0.193 179 K C 0.979 177.622 176.600 0.073 0.000 1.024 179 K CA -0.034 56.288 56.287 0.058 0.000 1.077 179 K CB 1.042 33.567 32.500 0.041 0.000 0.833 179 K HN 0.075 nan 8.250 nan 0.000 0.517 180 G N 1.772 110.637 108.800 0.109 0.000 3.140 180 G HA2 0.456 4.417 3.960 0.000 0.000 0.271 180 G HA3 0.456 4.417 3.960 0.000 0.000 0.271 180 G C -2.861 172.123 174.900 0.141 0.000 1.370 180 G CA -0.971 44.197 45.100 0.114 0.000 1.014 180 G HN -0.164 nan 8.290 nan 0.000 0.541 181 P HA 0.265 nan 4.420 nan 0.000 0.276 181 P C -0.954 176.439 177.300 0.155 0.000 1.244 181 P CA -0.185 62.993 63.100 0.129 0.000 0.801 181 P CB 1.346 33.106 31.700 0.100 0.000 1.006 182 Q N 0.517 120.342 119.800 0.043 0.000 2.235 182 Q HA 0.635 4.975 4.340 0.000 0.000 0.256 182 Q C -0.729 175.306 176.000 0.058 0.000 0.951 182 Q CA -0.524 55.159 55.803 -0.200 0.000 0.890 182 Q CB 1.267 29.838 28.738 -0.277 0.000 1.279 182 Q HN 0.498 nan 8.270 nan 0.000 0.444 183 F N -1.551 118.275 119.950 -0.207 0.000 2.686 183 F HA 0.622 5.150 4.527 0.000 0.000 0.311 183 F C -0.708 175.022 175.800 -0.117 0.000 1.128 183 F CA -1.574 56.352 58.000 -0.124 0.000 0.946 183 F CB 0.394 39.341 39.000 -0.089 0.000 1.336 183 F HN 0.614 nan 8.300 nan 0.000 0.457 184 C N 0.532 119.866 119.300 0.057 0.000 2.405 184 C HA 0.761 5.222 4.460 0.000 0.000 0.365 184 C C -2.357 172.672 174.990 0.065 0.000 1.233 184 C CA -2.033 56.967 59.018 -0.030 0.000 2.230 184 C CB 0.697 28.425 27.740 -0.019 0.000 2.443 184 C HN 0.680 nan 8.230 nan 0.000 0.556 185 P HA 0.159 nan 4.420 nan 0.000 0.264 185 P C 0.027 177.407 177.300 0.134 0.000 1.183 185 P CA 0.735 63.897 63.100 0.104 0.000 0.763 185 P CB 0.491 32.116 31.700 -0.125 0.000 0.807 186 S N 1.259 117.114 115.700 0.258 0.000 2.722 186 S HA 0.484 4.954 4.470 0.000 0.000 0.292 186 S C -0.124 174.574 174.600 0.164 0.000 1.135 186 S CA -0.895 57.396 58.200 0.153 0.000 1.003 186 S CB 0.700 63.972 63.200 0.119 0.000 1.067 186 S HN 0.133 nan 8.310 nan 0.000 0.546 187 V N 0.764 120.712 119.914 0.056 0.000 2.572 187 V HA 0.225 4.346 4.120 0.000 0.000 0.291 187 V C 0.248 176.420 176.094 0.130 0.000 1.039 187 V CA -0.530 61.792 62.300 0.037 0.000 1.055 187 V CB 0.594 32.379 31.823 -0.063 0.000 0.969 187 V HN 1.053 nan 8.190 nan 0.000 0.482 188 C N 8.796 128.205 119.300 0.181 0.000 2.291 188 C HA 0.556 5.017 4.460 0.000 0.000 0.322 188 C C -2.464 172.665 174.990 0.231 0.000 1.205 188 C CA -2.239 56.873 59.018 0.157 0.000 1.495 188 C CB 0.654 28.452 27.740 0.097 0.000 2.127 188 C HN 0.744 nan 8.230 nan 0.000 0.452 189 P HA 0.284 nan 4.420 nan 0.000 0.265 189 P C -0.783 176.750 177.300 0.388 0.000 1.193 189 P CA 0.433 63.746 63.100 0.356 0.000 0.765 189 P CB 0.334 32.134 31.700 0.167 0.000 0.823 190 L N 1.661 123.218 121.223 0.557 0.000 2.465 190 L HA 0.835 5.176 4.340 0.000 0.000 0.257 190 L C -0.933 176.304 176.870 0.612 0.000 0.988 190 L CA -1.408 53.709 54.840 0.462 0.000 0.827 190 L CB 2.213 44.484 42.059 0.352 0.000 1.397 190 L HN 0.187 nan 8.230 nan 0.000 0.410 191 V N -1.122 118.948 119.914 0.260 0.000 2.850 191 V HA 0.742 4.863 4.120 0.000 0.000 0.315 191 V C -2.540 173.391 176.094 -0.272 0.000 1.064 191 V CA -2.325 60.043 62.300 0.113 0.000 0.979 191 V CB 0.930 32.726 31.823 -0.045 0.000 1.039 191 V HN 0.737 nan 8.190 nan 0.000 0.452 192 P HA 0.335 nan 4.420 nan 0.000 0.268 192 P C -0.419 176.542 177.300 -0.566 0.000 1.204 192 P CA 0.497 62.923 63.100 -1.123 0.000 0.768 192 P CB 0.910 31.802 31.700 -1.346 0.000 0.842 193 S N 2.598 118.028 115.700 -0.450 0.000 2.552 193 S HA 0.578 5.048 4.470 0.000 0.000 0.272 193 S C -3.091 171.378 174.600 -0.219 0.000 1.150 193 S CA -1.576 56.459 58.200 -0.275 0.000 0.849 193 S CB 1.100 64.173 63.200 -0.211 0.000 1.113 193 S HN 0.092 nan 8.310 nan 0.000 0.458 194 P HA 0.236 nan 4.420 nan 0.000 0.272 194 P C -0.753 176.482 177.300 -0.109 0.000 1.223 194 P CA -0.499 62.525 63.100 -0.128 0.000 0.784 194 P CB 0.229 31.865 31.700 -0.108 0.000 0.923 195 L N 5.220 126.398 121.223 -0.076 0.000 2.360 195 L HA 0.340 4.680 4.340 0.000 0.000 0.276 195 L C -2.139 174.705 176.870 -0.044 0.000 1.121 195 L CA -1.810 53.002 54.840 -0.048 0.000 0.845 195 L CB -0.594 41.451 42.059 -0.023 0.000 1.143 195 L HN 0.266 nan 8.230 nan 0.000 0.452 196 P HA 0.077 nan 4.420 nan 0.000 0.267 196 P C -0.899 176.405 177.300 0.007 0.000 1.200 196 P CA -0.146 62.922 63.100 -0.053 0.000 0.772 196 P CB 0.314 31.965 31.700 -0.082 0.000 0.855 197 K N 1.078 121.485 120.400 0.011 0.000 2.440 197 K HA -0.092 4.228 4.320 0.000 0.000 0.270 197 K C 1.320 177.965 176.600 0.075 0.000 0.980 197 K CA 0.178 56.495 56.287 0.051 0.000 0.953 197 K CB -0.032 32.491 32.500 0.039 0.000 0.925 197 K HN 0.534 nan 8.250 nan 0.000 0.497 198 H N 1.424 120.508 119.070 0.024 0.000 2.353 198 H HA -0.233 4.323 4.556 0.000 0.000 0.298 198 H C 2.040 177.351 175.328 -0.030 0.000 1.103 198 H CA 2.300 58.362 56.048 0.023 0.000 1.293 198 H CB 0.165 29.956 29.762 0.048 0.000 1.372 198 H HN 0.624 nan 8.280 nan 0.000 0.501 199 Q N -0.194 119.564 119.800 -0.069 0.000 2.124 199 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 199 Q C 2.200 178.111 176.000 -0.148 0.000 0.977 199 Q CA 2.351 58.068 55.803 -0.143 0.000 0.850 199 Q CB -0.570 28.155 28.738 -0.020 0.000 0.901 199 Q HN 0.533 nan 8.270 nan 0.000 0.429 200 T N 0.980 115.499 114.554 -0.059 0.000 2.777 200 T HA -0.063 4.287 4.350 0.000 0.000 0.266 200 T C 1.563 176.227 174.700 -0.059 0.000 1.040 200 T CA 1.176 63.278 62.100 0.004 0.000 1.141 200 T CB -0.129 68.766 68.868 0.045 0.000 0.868 200 T HN 0.203 nan 8.240 nan 0.000 0.444 201 I N 1.510 122.032 120.570 -0.080 0.000 2.226 201 I HA -0.107 4.063 4.170 0.000 0.000 0.245 201 I C 2.520 178.467 176.117 -0.283 0.000 1.100 201 I CA 1.320 62.563 61.300 -0.095 0.000 1.374 201 I CB -1.103 36.875 38.000 -0.037 0.000 1.057 201 I HN 0.236 nan 8.210 nan 0.000 0.413 202 R N 0.696 120.865 120.500 -0.551 0.000 2.094 202 R HA -0.217 4.123 4.340 0.000 0.000 0.239 202 R C 2.156 178.176 176.300 -0.466 0.000 1.137 202 R CA 1.794 57.353 56.100 -0.902 0.000 0.943 202 R CB -0.353 29.363 30.300 -0.972 0.000 0.850 202 R HN 0.492 nan 8.270 nan 0.000 0.433 203 E N -0.218 119.806 120.200 -0.294 0.000 2.153 203 E HA -0.133 4.218 4.350 0.000 0.000 0.194 203 E C 1.490 177.948 176.600 -0.237 0.000 0.988 203 E CA 1.087 57.397 56.400 -0.149 0.000 0.811 203 E CB 0.040 29.759 29.700 0.032 0.000 0.746 203 E HN 0.354 nan 8.360 nan 0.000 0.466 204 A N 0.261 122.838 122.820 -0.405 0.000 2.275 204 A HA 0.108 4.428 4.320 0.000 0.000 0.212 204 A C 1.899 179.314 177.584 -0.283 0.000 1.201 204 A CA 0.024 51.740 52.037 -0.535 0.000 0.843 204 A CB 0.178 18.794 19.000 -0.640 0.000 0.873 204 A HN 0.014 nan 8.150 nan 0.000 0.492 205 S N 0.852 116.460 115.700 -0.153 0.000 2.402 205 S HA -0.027 4.444 4.470 0.000 0.000 0.229 205 S C 0.813 175.412 174.600 -0.003 0.000 1.021 205 S CA 0.844 59.026 58.200 -0.032 0.000 0.974 205 S CB -0.073 63.225 63.200 0.164 0.000 0.800 205 S HN 0.654 nan 8.310 nan 0.000 0.484 206 N N 1.264 119.966 118.700 0.005 0.000 2.646 206 N HA 0.213 4.953 4.740 0.000 0.000 0.296 206 N C -1.394 174.130 175.510 0.023 0.000 1.886 206 N CA 0.047 53.113 53.050 0.027 0.000 0.855 206 N CB 1.489 40.015 38.487 0.066 0.000 1.336 206 N HN 0.017 nan 8.380 nan 0.000 0.496 207 V N 0.887 120.803 119.914 0.003 0.000 2.432 207 V HA 0.513 4.633 4.120 0.000 0.000 0.275 207 V C 1.395 177.514 176.094 0.041 0.000 1.043 207 V CA 0.034 62.357 62.300 0.039 0.000 0.925 207 V CB 1.264 33.124 31.823 0.062 0.000 0.985 207 V HN 0.504 nan 8.190 nan 0.000 0.466 208 R N 3.542 124.071 120.500 0.049 0.000 2.320 208 R HA 0.214 4.554 4.340 0.000 0.000 0.193 208 R C 1.008 177.336 176.300 0.046 0.000 0.885 208 R CA 0.459 56.584 56.100 0.041 0.000 1.085 208 R CB -0.630 29.690 30.300 0.033 0.000 1.253 208 R HN 0.701 nan 8.270 nan 0.000 0.636 209 N N 2.042 120.774 118.700 0.053 0.000 2.359 209 N HA -0.060 4.680 4.740 0.000 0.000 0.261 209 N C 0.516 176.060 175.510 0.057 0.000 1.267 209 N CA -0.021 53.059 53.050 0.050 0.000 0.864 209 N CB 0.491 39.010 38.487 0.053 0.000 1.063 209 N HN 0.214 nan 8.380 nan 0.000 0.474 210 I N 3.530 124.124 120.570 0.041 0.000 2.286 210 I HA -0.212 3.958 4.170 0.000 0.000 0.248 210 I C 2.217 178.361 176.117 0.044 0.000 1.115 210 I CA 1.169 62.492 61.300 0.039 0.000 1.392 210 I CB -1.585 36.428 38.000 0.021 0.000 1.065 210 I HN 0.559 nan 8.210 nan 0.000 0.418 211 T N 0.581 115.156 114.554 0.035 0.000 2.746 211 T HA -0.200 4.150 4.350 0.000 0.000 0.267 211 T C 2.015 176.735 174.700 0.034 0.000 1.039 211 T CA 1.366 63.481 62.100 0.026 0.000 1.142 211 T CB -0.075 68.802 68.868 0.016 0.000 0.866 211 T HN 0.287 nan 8.240 nan 0.000 0.444 212 K N 0.451 120.888 120.400 0.062 0.000 2.097 212 K HA 0.062 4.382 4.320 0.000 0.000 0.205 212 K C 2.372 179.083 176.600 0.184 0.000 1.050 212 K CA 0.927 57.274 56.287 0.099 0.000 0.938 212 K CB -0.165 32.425 32.500 0.151 0.000 0.718 212 K HN 0.300 nan 8.250 nan 0.000 0.442 213 M N 0.489 120.195 119.600 0.177 0.000 2.108 213 M HA -0.208 4.273 4.480 0.000 0.000 0.261 213 M C 1.962 178.383 176.300 0.200 0.000 1.066 213 M CA 1.719 57.151 55.300 0.219 0.000 1.107 213 M CB -0.074 32.610 32.600 0.140 0.000 1.356 213 M HN 0.045 nan 8.290 nan 0.000 0.406 214 K N -0.019 120.448 120.400 0.111 0.000 2.097 214 K HA -0.164 4.156 4.320 0.000 0.000 0.206 214 K C 2.067 178.698 176.600 0.053 0.000 1.049 214 K CA 0.990 57.326 56.287 0.082 0.000 0.933 214 K CB -0.170 32.353 32.500 0.038 0.000 0.717 214 K HN 0.174 nan 8.250 nan 0.000 0.442 215 K N 0.334 120.719 120.400 -0.025 0.000 2.103 215 K HA -0.177 4.144 4.320 0.000 0.000 0.207 215 K C 1.319 177.794 176.600 -0.210 0.000 1.048 215 K CA 1.622 57.800 56.287 -0.182 0.000 0.930 215 K CB 0.005 32.284 32.500 -0.369 0.000 0.716 215 K HN 0.280 nan 8.250 nan 0.000 0.444 216 Y N 0.039 120.417 120.300 0.130 0.000 2.462 216 Y HA -0.019 4.531 4.550 0.000 0.000 0.261 216 Y C 1.753 177.798 175.900 0.242 0.000 1.146 216 Y CA 0.239 58.449 58.100 0.183 0.000 1.283 216 Y CB 0.229 38.894 38.460 0.342 0.000 1.090 216 Y HN 0.229 nan 8.280 nan 0.000 0.526 217 D N 0.249 120.864 120.400 0.358 0.000 2.104 217 D HA -0.212 4.428 4.640 0.000 0.000 0.194 217 D C 2.214 178.706 176.300 0.321 0.000 0.994 217 D CA 1.966 56.220 54.000 0.423 0.000 0.830 217 D CB 0.033 41.036 40.800 0.338 0.000 0.959 217 D HN 0.231 nan 8.370 nan 0.000 0.452 218 S N -1.787 114.013 115.700 0.167 0.000 2.481 218 S HA -0.083 4.387 4.470 0.000 0.000 0.231 218 S C 1.922 176.501 174.600 -0.036 0.000 0.996 218 S CA 1.156 59.401 58.200 0.076 0.000 0.942 218 S CB -0.411 62.817 63.200 0.046 0.000 0.768 218 S HN 0.192 nan 8.310 nan 0.000 0.520 219 T N 1.064 115.549 114.554 -0.115 0.000 2.896 219 T HA 0.207 4.557 4.350 0.000 0.000 0.263 219 T C 0.899 175.283 174.700 -0.527 0.000 1.050 219 T CA 1.067 62.934 62.100 -0.388 0.000 1.140 219 T CB -0.345 68.161 68.868 -0.603 0.000 0.877 219 T HN 0.571 nan 8.240 nan 0.000 0.457 220 F N -0.999 118.872 119.950 -0.131 0.000 2.717 220 F HA 0.360 4.887 4.527 0.000 0.000 0.295 220 F C 0.029 175.373 175.800 -0.759 0.000 1.117 220 F CA -0.525 57.204 58.000 -0.452 0.000 1.361 220 F CB 0.527 39.189 39.000 -0.564 0.000 1.112 220 F HN 0.077 nan 8.300 nan 0.000 0.594 221 Y N -0.086 120.227 120.300 0.021 0.000 2.524 221 Y HA 0.538 5.088 4.550 0.000 0.000 0.347 221 Y C -1.013 174.723 175.900 -0.275 0.000 1.005 221 Y CA -1.547 56.451 58.100 -0.171 0.000 1.025 221 Y CB 1.887 40.163 38.460 -0.307 0.000 1.275 221 Y HN -0.347 nan 8.280 nan 0.000 0.460 222 L N 3.897 125.018 121.223 -0.169 0.000 2.305 222 L HA 0.481 4.821 4.340 0.000 0.000 0.284 222 L C -1.109 175.554 176.870 -0.346 0.000 1.013 222 L CA -0.584 54.134 54.840 -0.203 0.000 0.819 222 L CB 0.463 42.428 42.059 -0.155 0.000 1.227 222 L HN 0.575 nan 8.230 nan 0.000 0.417 223 H N 5.341 124.375 119.070 -0.060 0.000 2.741 223 H HA 0.247 4.803 4.556 0.000 0.000 0.282 223 H C 0.698 175.895 175.328 -0.218 0.000 1.122 223 H CA -0.149 55.763 56.048 -0.225 0.000 1.293 223 H CB 1.115 30.586 29.762 -0.486 0.000 1.415 223 H HN 0.697 nan 8.280 nan 0.000 0.472 224 R N 2.633 123.058 120.500 -0.125 0.000 2.120 224 R HA -0.119 4.221 4.340 0.000 0.000 0.234 224 R C 1.015 177.348 176.300 0.055 0.000 1.123 224 R CA 1.562 57.566 56.100 -0.159 0.000 0.975 224 R CB 0.196 30.277 30.300 -0.366 0.000 0.866 224 R HN 0.595 nan 8.270 nan 0.000 0.446 225 D N -0.973 119.451 120.400 0.040 0.000 2.351 225 D HA -0.190 4.450 4.640 0.000 0.000 0.216 225 D C 0.671 177.106 176.300 0.226 0.000 0.968 225 D CA 1.201 55.307 54.000 0.177 0.000 0.899 225 D CB -0.453 40.387 40.800 0.066 0.000 0.907 225 D HN 0.592 nan 8.370 nan 0.000 0.514 226 H N -0.160 118.995 119.070 0.142 0.000 2.586 226 H HA 0.191 4.747 4.556 0.000 0.000 0.273 226 H C 0.922 176.325 175.328 0.124 0.000 0.997 226 H CA -0.431 55.674 56.048 0.095 0.000 1.177 226 H CB 1.016 30.833 29.762 0.091 0.000 1.471 226 H HN 0.055 nan 8.280 nan 0.000 0.538 227 V N -0.256 119.840 119.914 0.304 0.000 3.083 227 V HA 0.108 4.228 4.120 0.000 0.000 0.306 227 V C 0.589 176.894 176.094 0.350 0.000 1.077 227 V CA -1.095 61.396 62.300 0.319 0.000 1.073 227 V CB 1.297 33.299 31.823 0.299 0.000 1.081 227 V HN 0.183 nan 8.190 nan 0.000 0.474 228 N N 2.015 120.926 118.700 0.350 0.000 2.402 228 N HA 0.145 4.885 4.740 0.000 0.000 0.259 228 N C 0.338 176.148 175.510 0.499 0.000 1.167 228 N CA -0.034 53.198 53.050 0.304 0.000 0.949 228 N CB -0.014 38.600 38.487 0.212 0.000 1.212 228 N HN 0.774 nan 8.380 nan 0.000 0.493 229 Y N 1.975 122.395 120.300 0.200 0.000 2.333 229 Y HA -0.111 4.439 4.550 0.000 0.000 0.290 229 Y C 1.669 177.635 175.900 0.109 0.000 1.144 229 Y CA 0.824 58.999 58.100 0.124 0.000 1.228 229 Y CB -0.179 38.274 38.460 -0.012 0.000 0.985 229 Y HN 0.633 nan 8.280 nan 0.000 0.542 230 E N -0.054 120.298 120.200 0.253 0.000 2.338 230 E HA -0.173 4.177 4.350 0.000 0.000 0.197 230 E C 1.471 178.132 176.600 0.101 0.000 1.007 230 E CA 0.770 57.250 56.400 0.134 0.000 0.849 230 E CB -0.142 29.610 29.700 0.088 0.000 0.774 230 E HN 0.602 nan 8.360 nan 0.000 0.506 231 E N -0.374 119.911 120.200 0.142 0.000 2.482 231 E HA -0.046 4.304 4.350 0.000 0.000 0.196 231 E C -0.512 175.931 176.600 -0.262 0.000 1.047 231 E CA 0.349 56.710 56.400 -0.064 0.000 0.869 231 E CB 0.241 29.856 29.700 -0.142 0.000 0.836 231 E HN 0.217 nan 8.360 nan 0.000 0.520 232 Y N -0.278 120.036 120.300 0.024 0.000 2.409 232 Y HA 0.457 5.007 4.550 0.000 0.000 0.343 232 Y C 0.800 176.653 175.900 -0.079 0.000 0.973 232 Y CA -1.013 57.087 58.100 0.000 0.000 1.064 232 Y CB 1.772 40.243 38.460 0.019 0.000 1.207 232 Y HN -0.181 nan 8.280 nan 0.000 0.452 233 G N 0.788 109.644 108.800 0.094 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 0.690 175.599 174.900 0.015 0.000 1.189 233 G CA -0.557 44.563 45.100 0.034 0.000 0.859 233 G HN 0.625 nan 8.290 nan 0.000 0.542 234 V N 0.673 120.574 119.914 -0.022 0.000 2.469 234 V HA -0.139 3.981 4.120 0.000 0.000 0.251 234 V C 2.112 178.226 176.094 0.033 0.000 1.064 234 V CA 2.165 64.446 62.300 -0.031 0.000 1.066 234 V CB -0.232 31.576 31.823 -0.025 0.000 0.667 234 V HN 0.665 nan 8.190 nan 0.000 0.461 235 D N -0.190 120.239 120.400 0.048 0.000 2.339 235 D HA 0.055 4.695 4.640 0.000 0.000 0.217 235 D C 1.072 177.428 176.300 0.094 0.000 1.050 235 D CA 0.282 54.316 54.000 0.057 0.000 0.856 235 D CB -0.058 40.760 40.800 0.029 0.000 0.922 235 D HN 0.581 nan 8.370 nan 0.000 0.518 236 S N -0.115 115.677 115.700 0.153 0.000 2.568 236 S HA -0.023 4.447 4.470 0.000 0.000 0.282 236 S C 1.427 176.167 174.600 0.233 0.000 1.338 236 S CA -0.658 57.672 58.200 0.216 0.000 1.045 236 S CB 1.390 64.818 63.200 0.379 0.000 0.873 236 S HN 0.109 nan 8.310 nan 0.000 0.516 237 L N 2.594 123.942 121.223 0.208 0.000 2.042 237 L HA -0.054 4.286 4.340 0.000 0.000 0.210 237 L C 2.146 179.200 176.870 0.307 0.000 1.076 237 L CA 1.733 56.724 54.840 0.250 0.000 0.749 237 L CB -1.048 41.155 42.059 0.240 0.000 0.893 237 L HN 0.830 nan 8.230 nan 0.000 0.432 238 L N -0.945 120.396 121.223 0.197 0.000 2.043 238 L HA -0.211 4.130 4.340 0.000 0.000 0.212 238 L C 1.901 178.622 176.870 -0.249 0.000 1.075 238 L CA 1.916 56.708 54.840 -0.080 0.000 0.752 238 L CB -0.803 41.080 42.059 -0.294 0.000 0.891 238 L HN 0.275 nan 8.230 nan 0.000 0.432 239 F N -1.030 118.926 119.950 0.010 0.000 2.797 239 F HA 0.073 4.600 4.527 0.000 0.000 0.302 239 F C 2.150 177.970 175.800 0.032 0.000 1.130 239 F CA 0.610 58.585 58.000 -0.041 0.000 1.387 239 F CB -0.413 38.513 39.000 -0.123 0.000 1.107 239 F HN 0.243 nan 8.300 nan 0.000 0.577 240 S N -2.392 113.419 115.700 0.185 0.000 2.540 240 S HA 0.099 4.569 4.470 0.000 0.000 0.218 240 S C 0.233 174.893 174.600 0.101 0.000 0.977 240 S CA -0.312 57.971 58.200 0.139 0.000 0.918 240 S CB -0.715 62.557 63.200 0.120 0.000 0.806 240 S HN 0.125 nan 8.310 nan 0.000 0.496 241 Y N 3.632 123.907 120.300 -0.042 0.000 2.578 241 Y HA 0.215 4.765 4.550 0.000 0.000 0.339 241 Y C -0.925 174.821 175.900 -0.257 0.000 1.231 241 Y CA -1.439 56.543 58.100 -0.197 0.000 1.461 241 Y CB 0.317 38.670 38.460 -0.178 0.000 1.323 241 Y HN 0.093 nan 8.280 nan 0.000 0.590 242 P HA -0.062 nan 4.420 nan 0.000 0.222 242 P C -0.414 176.821 177.300 -0.107 0.000 1.153 242 P CA 1.325 64.292 63.100 -0.222 0.000 0.798 242 P CB 0.810 32.307 31.700 -0.337 0.000 0.796 243 E N -0.593 119.553 120.200 -0.090 0.000 2.369 243 E HA 0.148 4.498 4.350 0.000 0.000 0.270 243 E C 0.180 176.744 176.600 -0.059 0.000 0.909 243 E CA -0.646 55.721 56.400 -0.055 0.000 0.775 243 E CB 1.160 30.834 29.700 -0.044 0.000 1.270 243 E HN -0.210 nan 8.360 nan 0.000 0.445 244 D N 0.400 120.769 120.400 -0.051 0.000 2.144 244 D HA -0.093 4.547 4.640 0.000 0.000 0.200 244 D C 0.631 176.890 176.300 -0.069 0.000 0.978 244 D CA 1.172 55.130 54.000 -0.069 0.000 0.833 244 D CB 0.144 40.928 40.800 -0.027 0.000 0.961 244 D HN 0.143 nan 8.370 nan 0.000 0.470 245 S N 0.163 115.846 115.700 -0.028 0.000 2.416 245 S HA 0.369 4.839 4.470 0.000 0.000 0.287 245 S C -0.191 174.404 174.600 -0.009 0.000 1.139 245 S CA -0.520 57.666 58.200 -0.023 0.000 1.058 245 S CB -0.258 62.939 63.200 -0.004 0.000 0.967 245 S HN -0.013 nan 8.310 nan 0.000 0.495 246 I N 4.929 125.471 120.570 -0.046 0.000 2.389 246 I HA 0.292 4.462 4.170 0.000 0.000 0.288 246 I C 0.293 176.420 176.117 0.017 0.000 0.999 246 I CA -0.643 60.641 61.300 -0.026 0.000 1.129 246 I CB 1.784 39.677 38.000 -0.178 0.000 1.288 246 I HN 0.512 nan 8.210 nan 0.000 0.444 247 Q N 5.149 124.980 119.800 0.053 0.000 2.352 247 Q HA 0.166 4.506 4.340 0.000 0.000 0.260 247 Q C 0.413 176.382 176.000 -0.051 0.000 0.976 247 Q CA 0.024 55.799 55.803 -0.047 0.000 0.881 247 Q CB 1.497 30.206 28.738 -0.049 0.000 1.235 247 Q HN 0.512 nan 8.270 nan 0.000 0.419 248 K N 0.403 120.732 120.400 -0.117 0.000 2.323 248 K HA 0.133 4.454 4.320 0.000 0.000 0.197 248 K C -0.249 176.317 176.600 -0.057 0.000 1.043 248 K CA 0.327 56.556 56.287 -0.097 0.000 0.997 248 K CB 0.810 33.222 32.500 -0.146 0.000 0.807 248 K HN 0.255 nan 8.250 nan 0.000 0.497 249 V N 1.126 121.020 119.914 -0.033 0.000 2.686 249 V HA 0.391 4.512 4.120 0.000 0.000 0.306 249 V C -0.884 175.201 176.094 -0.016 0.000 1.065 249 V CA -1.360 60.953 62.300 0.021 0.000 0.894 249 V CB 1.607 33.507 31.823 0.129 0.000 1.004 249 V HN 0.080 nan 8.190 nan 0.000 0.424 250 A N 5.235 128.051 122.820 -0.005 0.000 2.347 250 A HA 0.654 4.974 4.320 0.000 0.000 0.287 250 A C 0.212 177.693 177.584 -0.172 0.000 1.199 250 A CA -0.236 51.733 52.037 -0.113 0.000 0.851 250 A CB 0.008 19.031 19.000 0.038 0.000 1.118 250 A HN 0.792 nan 8.150 nan 0.000 0.525 251 R N 2.406 122.702 120.500 -0.340 0.000 2.371 251 R HA 0.326 4.667 4.340 0.000 0.000 0.312 251 R C -1.794 174.291 176.300 -0.358 0.000 0.980 251 R CA -0.199 55.760 56.100 -0.235 0.000 0.867 251 R CB 1.212 31.373 30.300 -0.232 0.000 1.163 251 R HN 0.764 nan 8.270 nan 0.000 0.492 252 Y N 1.876 122.171 120.300 -0.008 0.000 2.491 252 Y HA 0.251 4.801 4.550 0.000 0.000 0.334 252 Y C 0.344 176.189 175.900 -0.091 0.000 0.969 252 Y CA -0.513 57.560 58.100 -0.044 0.000 1.241 252 Y CB 1.057 39.497 38.460 -0.032 0.000 1.105 252 Y HN 0.338 nan 8.280 nan 0.000 0.503 253 E N 2.259 122.436 120.200 -0.038 0.000 2.235 253 E HA 0.559 4.909 4.350 0.000 0.000 0.265 253 E C -0.324 176.093 176.600 -0.306 0.000 0.940 253 E CA -1.210 55.119 56.400 -0.117 0.000 0.819 253 E CB 1.347 30.998 29.700 -0.082 0.000 1.206 253 E HN 0.481 nan 8.360 nan 0.000 0.409 254 R N -0.907 119.292 120.500 -0.501 0.000 3.531 254 R HA -0.141 4.199 4.340 0.000 0.000 0.280 254 R C -0.733 175.111 176.300 -0.761 0.000 1.130 254 R CA 0.050 55.477 56.100 -1.122 0.000 0.757 254 R CB -2.402 27.243 30.300 -1.091 0.000 1.218 254 R HN 0.200 nan 8.270 nan 0.000 0.454 255 V N 0.719 120.237 119.914 -0.660 0.000 2.567 255 V HA 0.310 4.430 4.120 0.000 0.000 0.289 255 V C 0.623 176.337 176.094 -0.635 0.000 1.049 255 V CA -0.241 61.579 62.300 -0.801 0.000 0.969 255 V CB 1.826 32.831 31.823 -1.363 0.000 0.995 255 V HN 0.208 nan 8.190 nan 0.000 0.471 256 Q N 1.545 121.162 119.800 -0.305 0.000 2.456 256 Q HA 0.559 4.899 4.340 0.000 0.000 0.283 256 Q C -1.404 174.618 176.000 0.037 0.000 1.084 256 Q CA -0.791 55.039 55.803 0.045 0.000 0.801 256 Q CB 2.739 31.570 28.738 0.156 0.000 1.434 256 Q HN 0.606 nan 8.270 nan 0.000 0.419 257 F N 1.212 121.266 119.950 0.175 0.000 2.506 257 F HA 0.236 4.764 4.527 0.000 0.000 0.351 257 F C 0.973 176.783 175.800 0.015 0.000 1.136 257 F CA -0.114 57.917 58.000 0.052 0.000 1.298 257 F CB 0.385 39.338 39.000 -0.079 0.000 1.145 257 F HN 0.544 nan 8.300 nan 0.000 0.593 258 A N 1.646 124.552 122.820 0.143 0.000 2.520 258 A HA 0.185 4.505 4.320 0.000 0.000 0.235 258 A C 1.276 178.917 177.584 0.096 0.000 1.065 258 A CA 0.210 52.298 52.037 0.084 0.000 0.764 258 A CB -0.177 18.859 19.000 0.060 0.000 1.002 258 A HN 0.946 nan 8.150 nan 0.000 0.502 259 S N 0.754 116.500 115.700 0.077 0.000 2.474 259 S HA -0.137 4.333 4.470 0.000 0.000 0.235 259 S C 1.523 176.155 174.600 0.055 0.000 0.997 259 S CA 1.224 59.466 58.200 0.070 0.000 0.949 259 S CB -0.566 62.673 63.200 0.065 0.000 0.766 259 S HN 1.441 nan 8.310 nan 0.000 0.517 260 S N 1.834 117.566 115.700 0.053 0.000 2.562 260 S HA 0.201 4.671 4.470 0.000 0.000 0.221 260 S C 0.770 175.401 174.600 0.053 0.000 0.975 260 S CA -0.411 57.817 58.200 0.047 0.000 0.918 260 S CB -1.118 62.109 63.200 0.044 0.000 0.772 260 S HN 0.760 nan 8.310 nan 0.000 0.531 261 I N 0.984 121.588 120.570 0.057 0.000 2.683 261 I HA 0.291 4.461 4.170 0.000 0.000 0.286 261 I C -0.314 175.836 176.117 0.055 0.000 1.175 261 I CA -0.254 61.083 61.300 0.061 0.000 1.429 261 I CB 0.362 38.358 38.000 -0.006 0.000 1.371 261 I HN -0.110 nan 8.210 nan 0.000 0.569 262 S N 5.012 120.768 115.700 0.093 0.000 2.465 262 S HA 0.222 4.692 4.470 0.000 0.000 0.279 262 S C 1.179 175.861 174.600 0.137 0.000 1.201 262 S CA -0.533 57.714 58.200 0.079 0.000 1.053 262 S CB 1.561 64.796 63.200 0.059 0.000 0.953 262 S HN 0.719 nan 8.310 nan 0.000 0.488 263 V N 0.895 120.857 119.914 0.080 0.000 3.406 263 V HA 0.311 4.431 4.120 0.000 0.000 0.263 263 V C 0.368 176.483 176.094 0.035 0.000 1.172 263 V CA 0.697 63.064 62.300 0.111 0.000 1.140 263 V CB -0.514 31.307 31.823 -0.002 0.000 0.784 263 V HN 0.545 nan 8.190 nan 0.000 0.467 264 K N 0.923 121.318 120.400 -0.009 0.000 2.259 264 K HA 0.551 4.871 4.320 0.000 0.000 0.249 264 K C -0.573 175.991 176.600 -0.059 0.000 0.942 264 K CA -0.789 55.465 56.287 -0.055 0.000 0.816 264 K CB 2.358 34.828 32.500 -0.049 0.000 1.155 264 K HN 0.210 nan 8.250 nan 0.000 0.428 265 K N 1.422 121.768 120.400 -0.090 0.000 2.138 265 K HA 0.086 4.407 4.320 0.000 0.000 0.251 265 K C -1.823 174.747 176.600 -0.050 0.000 1.015 265 K CA -1.603 54.638 56.287 -0.076 0.000 0.917 265 K CB 0.207 32.650 32.500 -0.095 0.000 1.021 265 K HN 0.207 nan 8.250 nan 0.000 0.485 266 P HA -0.220 nan 4.420 nan 0.000 0.217 266 P C 0.980 178.262 177.300 -0.029 0.000 1.148 266 P CA 1.400 64.484 63.100 -0.027 0.000 0.828 266 P CB 0.091 31.778 31.700 -0.022 0.000 0.783 267 S N -1.923 113.756 115.700 -0.034 0.000 2.603 267 S HA -0.119 4.351 4.470 0.000 0.000 0.229 267 S C 1.188 175.767 174.600 -0.035 0.000 0.972 267 S CA 0.436 58.617 58.200 -0.032 0.000 0.935 267 S CB -0.776 62.404 63.200 -0.034 0.000 0.769 267 S HN 0.088 nan 8.310 nan 0.000 0.536 268 Q N -0.838 118.937 119.800 -0.041 0.000 2.342 268 Q HA -0.198 4.142 4.340 0.000 0.000 0.196 268 Q C -0.488 175.477 176.000 -0.058 0.000 0.629 268 Q CA 1.130 56.907 55.803 -0.044 0.000 1.365 268 Q CB -1.760 26.958 28.738 -0.033 0.000 1.406 268 Q HN 0.840 nan 8.270 nan 0.000 0.840 269 Q N 1.009 120.768 119.800 -0.069 0.000 2.392 269 Q HA 0.157 4.497 4.340 0.000 0.000 0.262 269 Q C 0.300 176.214 176.000 -0.142 0.000 1.003 269 Q CA -0.147 55.600 55.803 -0.093 0.000 0.888 269 Q CB 0.403 29.087 28.738 -0.090 0.000 1.260 269 Q HN 0.111 nan 8.270 nan 0.000 0.435 270 N N 2.329 120.922 118.700 -0.179 0.000 2.492 270 N HA 0.018 4.758 4.740 0.000 0.000 0.262 270 N C -0.404 174.844 175.510 -0.437 0.000 1.202 270 N CA 0.336 53.244 53.050 -0.238 0.000 0.926 270 N CB 0.615 38.984 38.487 -0.197 0.000 1.078 270 N HN 0.303 nan 8.380 nan 0.000 0.454 271 K N 1.466 121.646 120.400 -0.368 0.000 2.319 271 K HA 0.084 4.404 4.320 0.000 0.000 0.265 271 K C -0.283 175.885 176.600 -0.719 0.000 1.000 271 K CA -0.001 55.949 56.287 -0.563 0.000 0.943 271 K CB 0.430 32.587 32.500 -0.570 0.000 0.950 271 K HN 0.452 nan 8.250 nan 0.000 0.485 272 H N 2.405 121.184 119.070 -0.485 0.000 2.511 272 H HA 0.266 4.822 4.556 0.000 0.000 0.328 272 H C -0.538 174.474 175.328 -0.527 0.000 1.044 272 H CA -0.362 55.482 56.048 -0.339 0.000 1.212 272 H CB 0.401 30.060 29.762 -0.172 0.000 1.428 272 H HN 0.338 nan 8.280 nan 0.000 0.483 273 F N 0.536 120.531 119.950 0.074 0.000 2.557 273 F HA 0.462 4.989 4.527 0.000 0.000 0.336 273 F C 0.743 176.586 175.800 0.072 0.000 1.058 273 F CA -0.709 57.332 58.000 0.068 0.000 0.988 273 F CB 1.895 40.889 39.000 -0.010 0.000 1.275 273 F HN 0.317 nan 8.300 nan 0.000 0.488 274 S N 1.008 116.905 115.700 0.328 0.000 2.536 274 S HA 0.669 5.139 4.470 0.000 0.000 0.271 274 S C -1.530 173.218 174.600 0.248 0.000 1.134 274 S CA -0.650 57.649 58.200 0.164 0.000 0.897 274 S CB 0.833 64.105 63.200 0.120 0.000 1.094 274 S HN 0.559 nan 8.310 nan 0.000 0.473 275 L N 5.224 126.462 121.223 0.026 0.000 2.289 275 L HA 0.564 4.904 4.340 0.000 0.000 0.285 275 L C 0.056 177.008 176.870 0.138 0.000 1.049 275 L CA -0.594 54.294 54.840 0.080 0.000 0.804 275 L CB 1.073 43.076 42.059 -0.094 0.000 1.195 275 L HN 0.658 nan 8.230 nan 0.000 0.428 276 H N 2.478 121.604 119.070 0.094 0.000 2.524 276 H HA 0.520 5.076 4.556 0.000 0.000 0.353 276 H C -1.007 174.369 175.328 0.080 0.000 1.136 276 H CA -0.780 55.340 56.048 0.119 0.000 1.193 276 H CB 2.761 32.568 29.762 0.076 0.000 1.558 276 H HN 0.229 nan 8.280 nan 0.000 0.515 277 V N 5.173 125.179 119.914 0.153 0.000 2.487 277 V HA 0.328 4.449 4.120 0.000 0.000 0.298 277 V C 0.000 176.111 176.094 0.029 0.000 1.028 277 V CA -0.564 61.751 62.300 0.026 0.000 0.860 277 V CB 1.660 33.416 31.823 -0.111 0.000 0.991 277 V HN 0.542 nan 8.190 nan 0.000 0.427 278 I N 5.384 125.951 120.570 -0.005 0.000 2.436 278 I HA 0.437 4.608 4.170 0.000 0.000 0.289 278 I C -0.794 175.329 176.117 0.010 0.000 1.010 278 I CA -0.721 60.543 61.300 -0.059 0.000 1.098 278 I CB 1.956 39.794 38.000 -0.269 0.000 1.266 278 I HN 0.418 nan 8.210 nan 0.000 0.434 279 L N 6.240 127.428 121.223 -0.059 0.000 2.289 279 L HA 0.854 5.194 4.340 0.000 0.000 0.285 279 L C 0.090 176.781 176.870 -0.298 0.000 1.049 279 L CA 0.399 55.165 54.840 -0.123 0.000 0.804 279 L CB 1.125 43.071 42.059 -0.189 0.000 1.195 279 L HN 0.666 nan 8.230 nan 0.000 0.428 280 G N 3.225 111.717 108.800 -0.513 0.000 2.605 280 G HA2 0.781 4.741 3.960 0.000 0.000 0.296 280 G HA3 0.781 4.741 3.960 0.000 0.000 0.296 280 G C -1.842 172.647 174.900 -0.686 0.000 1.304 280 G CA -0.400 44.053 45.100 -1.078 0.000 0.941 280 G HN 0.909 nan 8.290 nan 0.000 0.475 281 A N 0.096 122.521 122.820 -0.658 0.000 2.303 281 A HA 0.678 4.998 4.320 0.000 0.000 0.320 281 A C -0.418 176.811 177.584 -0.593 0.000 1.192 281 A CA -0.486 51.166 52.037 -0.642 0.000 0.821 281 A CB 1.438 20.114 19.000 -0.540 0.000 1.188 281 A HN 0.897 nan 8.150 nan 0.000 0.492 282 V N 3.733 123.229 119.914 -0.697 0.000 2.461 282 V HA 0.471 4.591 4.120 0.000 0.000 0.275 282 V C 0.326 176.127 176.094 -0.488 0.000 1.047 282 V CA -0.065 61.862 62.300 -0.622 0.000 0.955 282 V CB 0.882 32.056 31.823 -1.082 0.000 0.988 282 V HN 0.966 nan 8.190 nan 0.000 0.471 283 V N 1.376 121.114 119.914 -0.293 0.000 3.001 283 V HA 0.655 4.775 4.120 0.000 0.000 0.314 283 V C -0.476 175.535 176.094 -0.139 0.000 1.099 283 V CA -1.005 61.169 62.300 -0.210 0.000 0.989 283 V CB 2.135 33.844 31.823 -0.190 0.000 1.040 283 V HN 0.669 nan 8.190 nan 0.000 0.434 284 D N 3.867 124.205 120.400 -0.104 0.000 2.383 284 D HA 0.307 4.948 4.640 0.000 0.000 0.252 284 D C -1.242 175.008 176.300 -0.083 0.000 1.166 284 D CA -1.584 52.373 54.000 -0.071 0.000 0.879 284 D CB 1.933 42.703 40.800 -0.051 0.000 1.164 284 D HN 0.594 nan 8.370 nan 0.000 0.462 285 P HA -0.014 nan 4.420 nan 0.000 0.233 285 P C 0.380 177.633 177.300 -0.077 0.000 1.167 285 P CA 0.368 63.412 63.100 -0.094 0.000 0.770 285 P CB -0.190 31.467 31.700 -0.072 0.000 0.837 295 I N -2.594 118.014 120.570 0.064 0.000 2.934 295 I HA 0.790 4.961 4.170 0.000 0.000 0.306 295 I C -2.700 173.468 176.117 0.085 0.000 1.110 295 I CA -3.157 58.184 61.300 0.068 0.000 1.019 295 I CB 1.845 39.877 38.000 0.054 0.000 1.227 295 I HN -0.194 nan 8.210 nan 0.000 0.434 296 P HA 0.226 nan 4.420 nan 0.000 0.267 296 P C -1.610 175.507 177.300 -0.306 0.000 1.205 296 P CA 0.519 63.444 63.100 -0.293 0.000 0.765 296 P CB -0.058 31.328 31.700 -0.523 0.000 0.828 297 Y N -0.501 119.528 120.300 -0.451 0.000 2.624 297 Y HA 0.615 5.165 4.550 0.000 0.000 0.334 297 Y C -1.506 174.344 175.900 -0.084 0.000 1.155 297 Y CA -1.288 56.696 58.100 -0.193 0.000 1.046 297 Y CB 1.164 39.581 38.460 -0.073 0.000 1.316 297 Y HN 0.121 nan 8.280 nan 0.000 0.457 298 D N 1.645 122.151 120.400 0.176 0.000 2.252 298 D HA 0.261 4.901 4.640 0.000 0.000 0.245 298 D C -0.908 175.533 176.300 0.235 0.000 1.009 298 D CA -0.652 53.387 54.000 0.065 0.000 0.870 298 D CB 2.152 43.033 40.800 0.135 0.000 1.251 298 D HN 0.673 nan 8.370 nan 0.000 0.460 299 E N 0.364 120.644 120.200 0.132 0.000 2.383 299 E HA 0.354 4.704 4.350 0.000 0.000 0.264 299 E C -0.564 176.093 176.600 0.096 0.000 1.050 299 E CA -0.477 56.019 56.400 0.159 0.000 0.896 299 E CB 1.212 30.979 29.700 0.112 0.000 0.982 299 E HN 0.109 nan 8.360 nan 0.000 0.424 300 L N 0.931 122.210 121.223 0.093 0.000 2.455 300 L HA 0.423 4.764 4.340 0.000 0.000 0.264 300 L C -1.160 175.744 176.870 0.057 0.000 0.968 300 L CA -0.507 54.372 54.840 0.065 0.000 0.827 300 L CB 1.814 43.929 42.059 0.093 0.000 1.317 300 L HN 0.567 nan 8.230 nan 0.000 0.407 301 A N 4.515 127.361 122.820 0.044 0.000 2.496 301 A HA 0.363 4.683 4.320 0.000 0.000 0.278 301 A C -0.072 177.547 177.584 0.059 0.000 1.137 301 A CA 0.023 52.085 52.037 0.042 0.000 0.805 301 A CB -0.742 18.275 19.000 0.029 0.000 1.077 301 A HN 0.685 nan 8.150 nan 0.000 0.513 302 L N 3.008 124.266 121.223 0.058 0.000 2.479 302 L HA 0.492 4.832 4.340 0.000 0.000 0.248 302 L C 1.815 178.721 176.870 0.060 0.000 1.205 302 L CA 1.342 56.227 54.840 0.074 0.000 0.817 302 L CB 0.382 42.475 42.059 0.057 0.000 1.162 302 L HN 0.759 nan 8.230 nan 0.000 0.486 303 K N 0.952 121.393 120.400 0.067 0.000 2.116 303 K HA -0.085 4.235 4.320 0.000 0.000 0.203 303 K C 1.082 177.699 176.600 0.028 0.000 1.052 303 K CA 1.304 57.614 56.287 0.039 0.000 0.952 303 K CB -1.219 31.299 32.500 0.029 0.000 0.729 303 K HN 0.849 nan 8.250 nan 0.000 0.446 304 N N -0.395 118.324 118.700 0.031 0.000 2.434 304 N HA 0.150 4.890 4.740 0.000 0.000 0.196 304 N C 1.251 176.772 175.510 0.019 0.000 1.183 304 N CA 1.023 54.087 53.050 0.022 0.000 0.849 304 N CB 0.130 38.630 38.487 0.022 0.000 0.992 304 N HN 0.669 nan 8.380 nan 0.000 0.460 305 G N -0.564 108.249 108.800 0.021 0.000 2.299 305 G HA2 -0.336 3.624 3.960 0.000 0.000 0.237 305 G HA3 -0.336 3.624 3.960 0.000 0.000 0.237 305 G C 0.328 175.239 174.900 0.018 0.000 1.027 305 G CA 0.489 45.600 45.100 0.017 0.000 0.619 305 G HN 0.879 nan 8.290 nan 0.000 0.513 306 S N 0.113 115.824 115.700 0.019 0.000 2.640 306 S HA 0.653 5.123 4.470 0.000 0.000 0.262 306 S C 0.452 175.065 174.600 0.022 0.000 1.232 306 S CA 0.998 59.207 58.200 0.016 0.000 0.988 306 S CB 1.121 64.328 63.200 0.011 0.000 1.034 306 S HN 1.710 nan 8.310 nan 0.000 0.569 307 K N 0.410 120.821 120.400 0.019 0.000 2.250 307 K HA 0.584 4.904 4.320 0.000 0.000 0.280 307 K C 0.432 177.046 176.600 0.023 0.000 1.098 307 K CA -0.344 55.959 56.287 0.027 0.000 0.916 307 K CB -0.037 32.480 32.500 0.028 0.000 1.209 307 K HN 1.017 nan 8.250 nan 0.000 0.461 308 G N 1.053 109.872 108.800 0.033 0.000 2.599 308 G HA2 0.579 4.539 3.960 0.000 0.000 0.264 308 G HA3 0.579 4.539 3.960 0.000 0.000 0.264 308 G C -0.221 174.703 174.900 0.040 0.000 1.200 308 G CA -0.556 44.556 45.100 0.019 0.000 0.896 308 G HN 0.503 nan 8.290 nan 0.000 0.536 309 M N 0.532 120.137 119.600 0.009 0.000 2.197 309 M HA 0.287 4.768 4.480 0.000 0.000 0.301 309 M C -1.314 175.038 176.300 0.086 0.000 0.987 309 M CA -1.497 53.844 55.300 0.069 0.000 0.921 309 M CB 1.480 34.023 32.600 -0.094 0.000 1.569 309 M HN 0.441 nan 8.290 nan 0.000 0.431 310 F N 4.603 124.580 119.950 0.045 0.000 2.377 310 F HA 0.491 5.018 4.527 0.000 0.000 0.360 310 F C -0.508 175.370 175.800 0.130 0.000 1.147 310 F CA -0.507 57.502 58.000 0.016 0.000 1.170 310 F CB 0.396 39.416 39.000 0.034 0.000 1.339 310 F HN 0.280 nan 8.300 nan 0.000 0.552 311 V N 6.929 126.728 119.914 -0.191 0.000 2.461 311 V HA 0.031 4.152 4.120 0.000 0.000 0.275 311 V C -0.217 175.763 176.094 -0.190 0.000 1.047 311 V CA -0.610 61.637 62.300 -0.089 0.000 0.955 311 V CB -0.027 31.721 31.823 -0.126 0.000 0.988 311 V HN 0.398 nan 8.190 nan 0.000 0.471 312 Y N 5.208 125.312 120.300 -0.326 0.000 2.526 312 Y HA 0.182 4.732 4.550 0.000 0.000 0.330 312 Y C 0.980 176.761 175.900 -0.197 0.000 1.156 312 Y CA -0.377 57.480 58.100 -0.404 0.000 1.419 312 Y CB 0.331 38.337 38.460 -0.756 0.000 1.250 312 Y HN 0.483 nan 8.280 nan 0.000 0.540 313 L N 0.731 121.952 121.223 -0.005 0.000 2.526 313 L HA 0.258 4.598 4.340 0.000 0.000 0.210 313 L C 0.353 177.372 176.870 0.247 0.000 1.048 313 L CA 0.261 55.167 54.840 0.111 0.000 0.852 313 L CB 0.425 42.486 42.059 0.004 0.000 1.128 313 L HN 0.511 nan 8.230 nan 0.000 0.482 314 Q N 0.082 120.014 119.800 0.220 0.000 2.426 314 Q HA 0.319 4.660 4.340 0.000 0.000 0.278 314 Q C -1.703 174.427 176.000 0.217 0.000 1.007 314 Q CA -0.468 55.472 55.803 0.228 0.000 0.850 314 Q CB 2.997 31.786 28.738 0.085 0.000 1.427 314 Q HN 0.079 nan 8.270 nan 0.000 0.391 315 E N 3.438 123.789 120.200 0.252 0.000 2.292 315 E HA 0.532 4.882 4.350 0.000 0.000 0.272 315 E C -1.507 175.173 176.600 0.133 0.000 0.881 315 E CA -0.396 56.135 56.400 0.217 0.000 0.754 315 E CB 1.722 31.660 29.700 0.397 0.000 1.201 315 E HN 0.610 nan 8.360 nan 0.000 0.425 316 M N 3.020 122.677 119.600 0.095 0.000 2.662 316 M HA 0.506 4.986 4.480 0.000 0.000 0.310 316 M C -0.821 175.516 176.300 0.061 0.000 1.204 316 M CA -0.850 54.500 55.300 0.082 0.000 0.891 316 M CB 2.403 35.056 32.600 0.089 0.000 1.732 316 M HN 0.473 nan 8.290 nan 0.000 0.467 317 K N -0.459 119.932 120.400 -0.015 0.000 2.533 317 K HA 0.671 4.991 4.320 0.000 0.000 0.272 317 K C -0.914 175.457 176.600 -0.382 0.000 0.985 317 K CA -0.864 55.243 56.287 -0.301 0.000 0.876 317 K CB 1.756 33.775 32.500 -0.801 0.000 1.452 317 K HN 0.707 nan 8.250 nan 0.000 0.439 318 T N -0.824 113.343 114.554 -0.644 0.000 2.849 318 T HA 0.422 4.772 4.350 0.000 0.000 0.284 318 T C -2.057 172.375 174.700 -0.446 0.000 1.004 318 T CA -1.496 60.134 62.100 -0.783 0.000 1.021 318 T CB 0.685 69.007 68.868 -0.911 0.000 1.013 318 T HN 0.477 nan 8.240 nan 0.000 0.527 319 P HA 0.233 nan 4.420 nan 0.000 0.272 319 P C -2.654 174.537 177.300 -0.182 0.000 1.254 319 P CA -1.410 61.552 63.100 -0.230 0.000 0.795 319 P CB -1.257 30.344 31.700 -0.166 0.000 1.022 320 P HA 0.097 nan 4.420 nan 0.000 0.265 320 P C -0.626 176.701 177.300 0.045 0.000 1.193 320 P CA 0.867 63.937 63.100 -0.050 0.000 0.765 320 P CB 0.123 31.712 31.700 -0.185 0.000 0.823 321 L N 3.702 124.995 121.223 0.117 0.000 2.346 321 L HA 0.500 4.840 4.340 0.000 0.000 0.276 321 L C -0.026 177.011 176.870 0.280 0.000 1.006 321 L CA -1.070 53.886 54.840 0.192 0.000 0.817 321 L CB 1.467 43.604 42.059 0.130 0.000 1.272 321 L HN 0.163 nan 8.230 nan 0.000 0.421 322 I N 4.091 124.814 120.570 0.254 0.000 2.385 322 I HA 0.378 4.548 4.170 0.000 0.000 0.294 322 I C -0.005 176.174 176.117 0.103 0.000 0.988 322 I CA -0.485 60.913 61.300 0.164 0.000 1.265 322 I CB 1.629 39.684 38.000 0.090 0.000 1.388 322 I HN 0.334 nan 8.210 nan 0.000 0.480 323 I N 6.067 126.646 120.570 0.015 0.000 2.406 323 I HA 0.369 4.540 4.170 0.000 0.000 0.290 323 I C 0.433 176.407 176.117 -0.238 0.000 0.999 323 I CA -0.654 60.535 61.300 -0.185 0.000 1.124 323 I CB 1.295 39.025 38.000 -0.451 0.000 1.289 323 I HN 0.390 nan 8.210 nan 0.000 0.441 324 R N 3.469 123.714 120.500 -0.426 0.000 2.308 324 R HA 0.516 4.856 4.340 0.000 0.000 0.305 324 R C 0.574 176.615 176.300 -0.431 0.000 1.053 324 R CA -0.328 55.439 56.100 -0.554 0.000 0.957 324 R CB 1.634 31.291 30.300 -1.072 0.000 1.022 324 R HN 0.839 nan 8.270 nan 0.000 0.461 325 G N 1.053 109.709 108.800 -0.240 0.000 2.510 325 G HA2 0.070 4.030 3.960 0.000 0.000 0.280 325 G HA3 0.070 4.030 3.960 0.000 0.000 0.280 325 G C 0.404 175.303 174.900 -0.002 0.000 1.386 325 G CA -0.573 44.468 45.100 -0.099 0.000 1.047 325 G HN 0.559 nan 8.290 nan 0.000 0.527 326 R N -0.364 120.182 120.500 0.076 0.000 2.313 326 R HA 0.119 4.459 4.340 0.000 0.000 0.199 326 R C 1.357 177.771 176.300 0.190 0.000 0.958 326 R CA 0.066 56.273 56.100 0.178 0.000 1.047 326 R CB -0.010 30.351 30.300 0.101 0.000 0.955 326 R HN 0.347 nan 8.270 nan 0.000 0.481 327 S N 1.565 117.336 115.700 0.118 0.000 2.558 327 S HA 0.019 4.489 4.470 0.000 0.000 0.291 327 S C -1.491 173.226 174.600 0.195 0.000 1.306 327 S CA -1.258 57.003 58.200 0.102 0.000 1.056 327 S CB 0.796 64.020 63.200 0.041 0.000 0.836 327 S HN -0.041 nan 8.310 nan 0.000 0.504 328 P HA -0.086 nan 4.420 nan 0.000 0.218 328 P C 1.474 178.893 177.300 0.199 0.000 1.148 328 P CA 1.282 64.493 63.100 0.186 0.000 0.822 328 P CB -0.143 31.611 31.700 0.090 0.000 0.784 329 S N -1.703 114.066 115.700 0.115 0.000 2.547 329 S HA -0.046 4.424 4.470 0.000 0.000 0.235 329 S C 1.533 176.157 174.600 0.041 0.000 0.980 329 S CA 0.620 58.862 58.200 0.070 0.000 0.941 329 S CB -1.098 62.121 63.200 0.032 0.000 0.763 329 S HN 0.056 nan 8.310 nan 0.000 0.532 330 N N 0.490 119.205 118.700 0.025 0.000 2.398 330 N HA 0.205 4.945 4.740 0.000 0.000 0.188 330 N C -1.109 174.242 175.510 -0.264 0.000 1.122 330 N CA 0.286 53.248 53.050 -0.147 0.000 0.866 330 N CB 0.032 38.327 38.487 -0.321 0.000 0.970 330 N HN 0.547 nan 8.380 nan 0.000 0.462 331 Y N -1.037 119.340 120.300 0.127 0.000 2.462 331 Y HA 0.462 5.012 4.550 0.000 0.000 0.346 331 Y C 0.970 176.907 175.900 0.063 0.000 0.976 331 Y CA -1.012 57.150 58.100 0.102 0.000 1.044 331 Y CB 1.578 40.084 38.460 0.077 0.000 1.230 331 Y HN -0.154 nan 8.280 nan 0.000 0.455 332 A N 0.686 123.628 122.820 0.202 0.000 2.070 332 A HA -0.183 4.138 4.320 0.000 0.000 0.220 332 A C 2.120 179.766 177.584 0.103 0.000 1.159 332 A CA 2.028 54.138 52.037 0.122 0.000 0.656 332 A CB -0.908 18.151 19.000 0.098 0.000 0.800 332 A HN 0.813 nan 8.150 nan 0.000 0.453 333 S N 0.686 116.459 115.700 0.122 0.000 2.399 333 S HA -0.197 4.273 4.470 0.000 0.000 0.231 333 S C 2.026 176.664 174.600 0.063 0.000 1.022 333 S CA 1.699 59.941 58.200 0.070 0.000 0.983 333 S CB -0.971 62.255 63.200 0.042 0.000 0.803 333 S HN 0.989 nan 8.310 nan 0.000 0.480 334 S N 0.802 116.555 115.700 0.088 0.000 2.447 334 S HA -0.009 4.461 4.470 0.000 0.000 0.233 334 S C 1.089 175.718 174.600 0.048 0.000 1.006 334 S CA 0.159 58.399 58.200 0.067 0.000 0.957 334 S CB -0.406 62.844 63.200 0.084 0.000 0.773 334 S HN 0.499 nan 8.310 nan 0.000 0.507 335 Q N 0.000 119.829 119.800 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 55.824 55.803 0.035 0.000 1.022 335 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 335 Q HN 0.000 nan 8.270 nan 0.000 0.481