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 2evj_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 0.000 176.154 176.094 0.100 0.000 1.182 33 V CA 0.000 62.334 62.300 0.057 0.000 1.235 33 V CB 0.000 31.841 31.823 0.029 0.000 1.184 34 I N 2.157 122.774 120.570 0.079 0.000 2.389 34 I HA 0.514 4.684 4.170 0.000 0.000 0.288 34 I C -1.088 175.087 176.117 0.098 0.000 0.999 34 I CA -0.352 61.018 61.300 0.116 0.000 1.129 34 I CB 1.776 39.812 38.000 0.060 0.000 1.288 34 I HN 0.093 nan 8.210 nan 0.000 0.444 35 L N 6.002 127.306 121.223 0.134 0.000 2.307 35 L HA 0.520 4.860 4.340 0.000 0.000 0.284 35 L C -0.206 176.725 176.870 0.102 0.000 1.023 35 L CA -0.271 54.639 54.840 0.117 0.000 0.810 35 L CB 1.868 44.006 42.059 0.131 0.000 1.231 35 L HN 0.523 nan 8.230 nan 0.000 0.423 36 T N 2.667 117.258 114.554 0.062 0.000 2.807 36 T HA 0.438 4.789 4.350 0.000 0.000 0.279 36 T C -0.552 174.174 174.700 0.044 0.000 0.993 36 T CA -0.691 61.417 62.100 0.013 0.000 0.970 36 T CB 1.542 70.419 68.868 0.014 0.000 0.950 36 T HN 0.339 nan 8.240 nan 0.000 0.441 37 Q N 1.929 121.742 119.800 0.021 0.000 2.342 37 Q HA 0.457 4.798 4.340 0.000 0.000 0.267 37 Q C -0.931 175.092 176.000 0.037 0.000 1.038 37 Q CA -0.999 54.852 55.803 0.079 0.000 0.832 37 Q CB 2.841 31.698 28.738 0.199 0.000 1.323 37 Q HN 0.487 nan 8.270 nan 0.000 0.448 38 L N 3.275 124.528 121.223 0.050 0.000 2.319 38 L HA 0.215 4.556 4.340 0.000 0.000 0.280 38 L C -0.057 176.839 176.870 0.042 0.000 1.099 38 L CA 0.094 54.956 54.840 0.038 0.000 0.828 38 L CB 0.282 42.365 42.059 0.039 0.000 1.150 38 L HN 0.435 nan 8.230 nan 0.000 0.442 39 N N 3.127 121.842 118.700 0.027 0.000 2.347 39 N HA 0.086 4.827 4.740 0.000 0.000 0.253 39 N C 0.790 176.324 175.510 0.040 0.000 1.274 39 N CA -0.335 52.730 53.050 0.025 0.000 0.941 39 N CB 0.440 38.922 38.487 -0.008 0.000 1.200 39 N HN 0.584 nan 8.380 nan 0.000 0.514 40 E N -0.079 120.147 120.200 0.045 0.000 2.110 40 E HA -0.185 4.166 4.350 0.000 0.000 0.193 40 E C 0.222 176.847 176.600 0.042 0.000 0.988 40 E CA 1.152 57.578 56.400 0.043 0.000 0.804 40 E CB 0.007 29.733 29.700 0.042 0.000 0.745 40 E HN 0.571 nan 8.360 nan 0.000 0.458 41 D N -1.213 119.218 120.400 0.053 0.000 2.328 41 D HA 0.038 4.678 4.640 0.000 0.000 0.221 41 D C 1.224 177.553 176.300 0.049 0.000 1.072 41 D CA 0.705 54.736 54.000 0.051 0.000 0.850 41 D CB 0.461 41.301 40.800 0.066 0.000 0.922 41 D HN 0.212 nan 8.370 nan 0.000 0.516 42 G N 0.213 109.041 108.800 0.047 0.000 2.195 42 G HA2 -0.294 3.666 3.960 0.000 0.000 0.246 42 G HA3 -0.294 3.666 3.960 0.000 0.000 0.246 42 G C 0.616 175.546 174.900 0.049 0.000 0.984 42 G CA 0.534 45.659 45.100 0.042 0.000 0.633 42 G HN 0.759 nan 8.290 nan 0.000 0.525 43 T N -0.447 114.149 114.554 0.070 0.000 2.726 43 T HA 0.575 4.925 4.350 0.000 0.000 0.294 43 T C 0.580 175.313 174.700 0.054 0.000 1.013 43 T CA 0.812 62.965 62.100 0.087 0.000 0.996 43 T CB 1.420 70.393 68.868 0.175 0.000 1.016 43 T HN 1.317 nan 8.240 nan 0.000 0.529 44 T N -1.545 113.038 114.554 0.049 0.000 2.912 44 T HA 0.622 4.972 4.350 0.000 0.000 0.288 44 T C -0.481 174.193 174.700 -0.043 0.000 1.030 44 T CA -0.959 61.143 62.100 0.003 0.000 1.020 44 T CB 1.507 70.379 68.868 0.007 0.000 1.056 44 T HN 0.552 nan 8.240 nan 0.000 0.480 45 S N 2.423 118.042 115.700 -0.135 0.000 2.437 45 S HA 0.465 4.935 4.470 0.000 0.000 0.305 45 S C -0.399 173.926 174.600 -0.459 0.000 1.109 45 S CA -0.970 57.047 58.200 -0.305 0.000 1.099 45 S CB 0.247 63.226 63.200 -0.368 0.000 1.004 45 S HN 0.674 nan 8.310 nan 0.000 0.475 46 N N 2.973 121.466 118.700 -0.346 0.000 2.564 46 N HA 0.228 4.968 4.740 0.000 0.000 0.248 46 N C -1.511 173.963 175.510 -0.059 0.000 0.986 46 N CA -0.202 52.755 53.050 -0.156 0.000 0.921 46 N CB 1.085 39.602 38.487 0.050 0.000 1.136 46 N HN 0.566 nan 8.380 nan 0.000 0.509 47 Y N 2.486 122.898 120.300 0.187 0.000 2.365 47 Y HA 0.335 4.886 4.550 0.000 0.000 0.340 47 Y C 0.293 176.302 175.900 0.181 0.000 1.016 47 Y CA -0.962 57.206 58.100 0.113 0.000 1.196 47 Y CB 0.419 38.908 38.460 0.048 0.000 1.167 47 Y HN 0.379 nan 8.280 nan 0.000 0.509 48 F N -0.203 119.853 119.950 0.176 0.000 2.626 48 F HA 0.510 5.038 4.527 0.001 0.000 0.311 48 F C -1.332 174.508 175.800 0.067 0.000 1.088 48 F CA -1.576 56.477 58.000 0.089 0.000 0.949 48 F CB 1.308 40.336 39.000 0.047 0.000 1.322 48 F HN 0.193 nan 8.300 nan 0.000 0.461 49 D N 1.826 122.333 120.400 0.178 0.000 2.317 49 D HA 0.236 4.876 4.640 0.000 0.000 0.234 49 D C 0.291 176.671 176.300 0.133 0.000 1.112 49 D CA -0.198 53.849 54.000 0.079 0.000 0.840 49 D CB 1.642 42.487 40.800 0.076 0.000 1.078 49 D HN 0.721 nan 8.370 nan 0.000 0.486 50 K N 2.333 122.736 120.400 0.005 0.000 2.442 50 K HA -0.024 4.296 4.320 0.000 0.000 0.198 50 K C 1.670 178.292 176.600 0.036 0.000 1.042 50 K CA 0.485 56.758 56.287 -0.025 0.000 0.958 50 K CB 0.447 32.659 32.500 -0.480 0.000 0.766 50 K HN 0.299 nan 8.250 nan 0.000 0.474 51 R N 0.713 121.255 120.500 0.071 0.000 2.189 51 R HA -0.075 4.266 4.340 0.000 0.000 0.223 51 R C 1.555 177.901 176.300 0.076 0.000 1.092 51 R CA 1.144 57.284 56.100 0.066 0.000 0.989 51 R CB 0.085 30.412 30.300 0.046 0.000 0.876 51 R HN 0.127 nan 8.270 nan 0.000 0.457 52 K N -0.795 119.658 120.400 0.088 0.000 2.399 52 K HA 0.150 4.471 4.320 0.000 0.000 0.196 52 K C -0.285 176.362 176.600 0.078 0.000 1.117 52 K CA -0.002 56.331 56.287 0.076 0.000 0.965 52 K CB 0.705 33.247 32.500 0.070 0.000 0.983 52 K HN -0.090 nan 8.250 nan 0.000 0.531 53 L N 1.534 122.827 121.223 0.117 0.000 2.439 53 L HA 0.347 4.687 4.340 0.000 0.000 0.270 53 L C -1.539 175.387 176.870 0.094 0.000 0.972 53 L CA -0.560 54.322 54.840 0.071 0.000 0.836 53 L CB 1.824 43.903 42.059 0.032 0.000 1.255 53 L HN -0.165 nan 8.230 nan 0.000 0.404 54 K N 5.676 126.094 120.400 0.029 0.000 2.234 54 K HA 0.624 4.944 4.320 0.000 0.000 0.277 54 K C -1.148 175.418 176.600 -0.057 0.000 1.038 54 K CA -0.572 55.736 56.287 0.035 0.000 0.888 54 K CB 0.776 33.298 32.500 0.037 0.000 1.091 54 K HN 0.581 nan 8.250 nan 0.000 0.467 55 I N 2.922 123.459 120.570 -0.054 0.000 2.693 55 I HA 0.325 4.495 4.170 0.000 0.000 0.303 55 I C 0.395 176.497 176.117 -0.025 0.000 1.025 55 I CA -0.986 60.242 61.300 -0.119 0.000 1.086 55 I CB 1.484 39.315 38.000 -0.281 0.000 1.268 55 I HN 0.808 nan 8.210 nan 0.000 0.440 56 A N 6.337 129.137 122.820 -0.033 0.000 2.520 56 A HA 0.266 4.586 4.320 0.000 0.000 0.235 56 A C -1.548 176.033 177.584 -0.005 0.000 1.065 56 A CA -0.527 51.500 52.037 -0.016 0.000 0.764 56 A CB -0.525 18.466 19.000 -0.014 0.000 1.002 56 A HN 0.596 nan 8.150 nan 0.000 0.502 57 P HA -0.133 nan 4.420 nan 0.000 0.216 57 P C 0.987 178.270 177.300 -0.029 0.000 1.150 57 P CA 1.230 64.309 63.100 -0.034 0.000 0.843 57 P CB 0.166 31.835 31.700 -0.050 0.000 0.787 58 R N -1.184 119.314 120.500 -0.003 0.000 2.362 58 R HA 0.214 4.555 4.340 0.000 0.000 0.227 58 R C 0.777 177.111 176.300 0.057 0.000 0.905 58 R CA -0.031 56.083 56.100 0.023 0.000 1.067 58 R CB -0.722 29.601 30.300 0.039 0.000 1.078 58 R HN 0.143 nan 8.270 nan 0.000 0.516 59 S N 1.299 117.025 115.700 0.044 0.000 2.558 59 S HA -0.046 4.425 4.470 0.000 0.000 0.288 59 S C 1.623 176.302 174.600 0.131 0.000 1.318 59 S CA 0.358 58.599 58.200 0.068 0.000 1.056 59 S CB 0.907 64.127 63.200 0.033 0.000 0.853 59 S HN 0.488 nan 8.310 nan 0.000 0.505 60 T N 3.680 118.341 114.554 0.177 0.000 2.977 60 T HA -0.073 4.277 4.350 0.000 0.000 0.271 60 T C 1.673 176.540 174.700 0.280 0.000 1.105 60 T CA 1.171 63.447 62.100 0.293 0.000 1.116 60 T CB -0.553 68.446 68.868 0.218 0.000 0.878 60 T HN 0.636 nan 8.240 nan 0.000 0.509 61 L N 0.262 121.597 121.223 0.187 0.000 2.456 61 L HA -0.025 4.315 4.340 0.000 0.000 0.224 61 L C 2.858 179.914 176.870 0.311 0.000 1.148 61 L CA 0.699 55.670 54.840 0.219 0.000 0.825 61 L CB -0.612 41.518 42.059 0.119 0.000 0.937 61 L HN 0.276 nan 8.230 nan 0.000 0.450 62 Q N -0.357 119.565 119.800 0.203 0.000 2.378 62 Q HA 0.038 4.378 4.340 0.000 0.000 0.205 62 Q C 0.130 176.145 176.000 0.024 0.000 0.954 62 Q CA 0.598 56.453 55.803 0.087 0.000 0.901 62 Q CB 0.051 28.747 28.738 -0.069 0.000 0.981 62 Q HN 0.295 nan 8.270 nan 0.000 0.483 63 F N 2.454 122.530 119.950 0.210 0.000 2.420 63 F HA 0.240 4.767 4.527 0.000 0.000 0.352 63 F C 0.668 176.648 175.800 0.300 0.000 1.108 63 F CA -0.187 57.977 58.000 0.273 0.000 1.162 63 F CB 0.707 39.858 39.000 0.251 0.000 1.118 63 F HN -0.141 nan 8.300 nan 0.000 0.510 64 K N 1.151 121.856 120.400 0.509 0.000 2.610 64 K HA 0.532 4.852 4.320 0.000 0.000 0.278 64 K C -2.009 174.738 176.600 0.246 0.000 0.964 64 K CA -0.980 55.444 56.287 0.228 0.000 0.859 64 K CB 1.287 33.889 32.500 0.170 0.000 1.434 64 K HN 0.198 nan 8.250 nan 0.000 0.410 65 V N 2.007 121.957 119.914 0.059 0.000 2.572 65 V HA 0.270 4.390 4.120 0.000 0.000 0.291 65 V C 1.027 177.294 176.094 0.289 0.000 1.039 65 V CA 0.728 63.111 62.300 0.139 0.000 1.055 65 V CB 0.858 32.705 31.823 0.039 0.000 0.969 65 V HN 0.897 nan 8.190 nan 0.000 0.482 66 G N 5.939 114.800 108.800 0.103 0.000 2.574 66 G HA2 0.514 4.474 3.960 0.000 0.000 0.248 66 G HA3 0.514 4.474 3.960 0.000 0.000 0.248 66 G C -2.567 171.746 174.900 -0.979 0.000 1.422 66 G CA -1.050 43.907 45.100 -0.238 0.000 1.051 66 G HN 0.607 nan 8.290 nan 0.000 0.560 67 P HA 0.221 nan 4.420 nan 0.000 0.271 67 P C -2.520 174.267 177.300 -0.854 0.000 1.218 67 P CA -0.915 61.064 63.100 -1.869 0.000 0.780 67 P CB 0.650 31.184 31.700 -1.944 0.000 0.901 68 P HA 0.206 nan 4.420 nan 0.000 0.272 68 P C -0.672 176.475 177.300 -0.255 0.000 1.223 68 P CA 0.114 63.092 63.100 -0.203 0.000 0.784 68 P CB 0.449 32.089 31.700 -0.101 0.000 0.923 69 F N 0.569 120.412 119.950 -0.179 0.000 2.403 69 F HA 0.334 4.861 4.527 0.000 0.000 0.326 69 F C 1.309 177.037 175.800 -0.120 0.000 1.081 69 F CA -0.271 57.630 58.000 -0.165 0.000 1.041 69 F CB 1.395 40.315 39.000 -0.134 0.000 1.234 69 F HN 0.350 nan 8.300 nan 0.000 0.503 70 E N 1.420 121.646 120.200 0.042 0.000 2.312 70 E HA 0.483 4.833 4.350 0.000 0.000 0.267 70 E C -1.597 175.012 176.600 0.016 0.000 0.894 70 E CA -1.270 55.134 56.400 0.006 0.000 0.773 70 E CB 2.403 32.076 29.700 -0.045 0.000 1.241 70 E HN 0.421 nan 8.360 nan 0.000 0.432 71 L N 2.796 124.025 121.223 0.010 0.000 2.455 71 L HA 0.012 4.352 4.340 0.000 0.000 0.272 71 L C 0.255 177.123 176.870 -0.003 0.000 1.174 71 L CA 0.425 55.270 54.840 0.008 0.000 0.869 71 L CB 1.233 43.291 42.059 -0.002 0.000 1.130 71 L HN 0.711 nan 8.230 nan 0.000 0.474 72 V N 4.925 124.846 119.914 0.013 0.000 2.403 72 V HA 0.231 4.351 4.120 0.000 0.000 0.239 72 V C 0.741 176.816 176.094 -0.031 0.000 1.041 72 V CA 1.307 63.619 62.300 0.020 0.000 1.051 72 V CB -0.401 31.482 31.823 0.100 0.000 0.704 72 V HN 1.007 nan 8.190 nan 0.000 0.472 73 R N -1.047 119.405 120.500 -0.080 0.000 2.741 73 R HA 0.367 4.707 4.340 0.000 0.000 0.276 73 R C -2.085 174.046 176.300 -0.282 0.000 1.028 73 R CA -0.868 55.096 56.100 -0.227 0.000 0.865 73 R CB 0.954 31.027 30.300 -0.377 0.000 1.268 73 R HN 0.031 nan 8.270 nan 0.000 0.475 74 D N 0.164 120.406 120.400 -0.265 0.000 2.193 74 D HA 0.326 4.966 4.640 0.000 0.000 0.249 74 D C -0.469 175.668 176.300 -0.272 0.000 1.034 74 D CA -0.052 53.853 54.000 -0.158 0.000 0.902 74 D CB 1.302 42.072 40.800 -0.051 0.000 1.182 74 D HN 0.378 nan 8.370 nan 0.000 0.436 75 Y N -0.157 120.180 120.300 0.062 0.000 2.583 75 Y HA 0.162 4.712 4.550 0.000 0.000 0.116 75 Y C 0.891 176.820 175.900 0.047 0.000 0.926 75 Y CA -0.433 57.708 58.100 0.068 0.000 1.758 75 Y CB -0.132 38.399 38.460 0.117 0.000 1.119 75 Y HN 0.314 nan 8.280 nan 0.000 0.307 76 C N 4.255 123.704 119.300 0.248 0.000 2.576 76 C HA 0.392 4.853 4.460 0.000 0.000 0.401 76 C C -2.254 172.794 174.990 0.098 0.000 1.314 76 C CA -1.881 57.214 59.018 0.127 0.000 1.855 76 C CB -0.710 27.078 27.740 0.080 0.000 2.537 76 C HN 0.215 nan 8.230 nan 0.000 0.578 77 P HA 0.279 nan 4.420 nan 0.000 0.271 77 P C -1.085 176.268 177.300 0.088 0.000 1.218 77 P CA 0.029 63.176 63.100 0.078 0.000 0.780 77 P CB 0.459 32.197 31.700 0.065 0.000 0.901 78 V N 3.308 123.291 119.914 0.116 0.000 2.604 78 V HA 0.540 4.660 4.120 0.000 0.000 0.305 78 V C 0.186 176.401 176.094 0.201 0.000 1.043 78 V CA -0.702 61.695 62.300 0.162 0.000 0.888 78 V CB 2.005 33.956 31.823 0.212 0.000 0.995 78 V HN 0.461 nan 8.190 nan 0.000 0.429 79 V N 0.410 120.466 119.914 0.236 0.000 2.823 79 V HA 0.682 4.803 4.120 0.000 0.000 0.312 79 V C -0.305 175.980 176.094 0.319 0.000 1.072 79 V CA -0.783 61.662 62.300 0.242 0.000 0.937 79 V CB 2.004 33.905 31.823 0.129 0.000 1.013 79 V HN 0.800 nan 8.190 nan 0.000 0.430 80 E N 2.164 122.533 120.200 0.281 0.000 2.384 80 E HA 0.134 4.485 4.350 0.000 0.000 0.266 80 E C 1.360 177.913 176.600 -0.078 0.000 1.012 80 E CA 0.837 57.235 56.400 -0.003 0.000 0.901 80 E CB 1.859 31.565 29.700 0.010 0.000 0.967 80 E HN 1.065 nan 8.360 nan 0.000 0.435 81 S N 3.886 119.455 115.700 -0.219 0.000 2.399 81 S HA -0.193 4.277 4.470 0.000 0.000 0.231 81 S C 1.365 175.781 174.600 -0.307 0.000 1.022 81 S CA 1.461 59.511 58.200 -0.250 0.000 0.983 81 S CB -0.230 62.767 63.200 -0.339 0.000 0.803 81 S HN 0.659 nan 8.310 nan 0.000 0.480 82 H N 1.090 120.121 119.070 -0.064 0.000 2.406 82 H HA 0.147 4.703 4.556 0.000 0.000 0.304 82 H C 2.785 178.103 175.328 -0.017 0.000 1.042 82 H CA 1.400 57.426 56.048 -0.036 0.000 1.360 82 H CB -0.348 29.390 29.762 -0.040 0.000 1.448 82 H HN 0.610 nan 8.280 nan 0.000 0.553 83 T N -2.328 112.295 114.554 0.115 0.000 2.788 83 T HA -0.023 4.327 4.350 0.000 0.000 0.268 83 T C 2.062 176.799 174.700 0.061 0.000 1.044 83 T CA 1.145 63.291 62.100 0.077 0.000 1.139 83 T CB -0.611 68.299 68.868 0.070 0.000 0.867 83 T HN 0.591 nan 8.240 nan 0.000 0.454 84 G N 1.708 110.540 108.800 0.053 0.000 2.184 84 G HA2 -0.321 3.639 3.960 0.000 0.000 0.264 84 G HA3 -0.321 3.639 3.960 0.000 0.000 0.264 84 G C 0.190 175.135 174.900 0.075 0.000 0.975 84 G CA 0.223 45.355 45.100 0.053 0.000 0.642 84 G HN 0.906 nan 8.290 nan 0.000 0.536 85 R N 1.180 121.735 120.500 0.091 0.000 2.522 85 R HA 0.315 4.656 4.340 0.000 0.000 0.284 85 R C -0.089 176.296 176.300 0.141 0.000 1.032 85 R CA 0.515 56.679 56.100 0.107 0.000 1.049 85 R CB 0.047 30.415 30.300 0.114 0.000 0.956 85 R HN 0.121 nan 8.270 nan 0.000 0.422 86 T N 5.725 120.349 114.554 0.116 0.000 2.853 86 T HA 0.057 4.407 4.350 0.000 0.000 0.298 86 T C -0.055 174.727 174.700 0.135 0.000 0.978 86 T CA -0.304 61.868 62.100 0.120 0.000 1.152 86 T CB 0.453 69.371 68.868 0.084 0.000 0.914 86 T HN 0.379 nan 8.240 nan 0.000 0.539 87 L N 5.126 126.443 121.223 0.156 0.000 2.315 87 L HA 0.270 4.610 4.340 0.000 0.000 0.283 87 L C -0.185 176.727 176.870 0.070 0.000 1.089 87 L CA -0.221 54.695 54.840 0.126 0.000 0.833 87 L CB 0.275 42.392 42.059 0.096 0.000 1.170 87 L HN 0.502 nan 8.230 nan 0.000 0.442 88 D N 6.292 126.721 120.400 0.048 0.000 2.308 88 D HA 0.387 5.027 4.640 0.000 0.000 0.251 88 D C -0.429 175.876 176.300 0.008 0.000 1.127 88 D CA 0.199 54.215 54.000 0.027 0.000 0.876 88 D CB 1.460 42.272 40.800 0.020 0.000 1.176 88 D HN 0.421 nan 8.370 nan 0.000 0.446 89 L N 1.829 123.063 121.223 0.018 0.000 2.370 89 L HA 0.582 4.922 4.340 0.000 0.000 0.266 89 L C -0.006 176.885 176.870 0.035 0.000 1.002 89 L CA -0.861 53.999 54.840 0.034 0.000 0.818 89 L CB 2.526 44.599 42.059 0.024 0.000 1.325 89 L HN 0.134 nan 8.230 nan 0.000 0.418 90 R N 2.396 122.931 120.500 0.059 0.000 2.510 90 R HA 0.531 4.872 4.340 0.000 0.000 0.287 90 R C -1.409 174.931 176.300 0.067 0.000 1.084 90 R CA -0.517 55.605 56.100 0.037 0.000 0.934 90 R CB 1.499 31.802 30.300 0.005 0.000 1.201 90 R HN 0.573 nan 8.270 nan 0.000 0.431 91 I N 5.432 126.027 120.570 0.043 0.000 2.588 91 I HA 0.147 4.318 4.170 0.000 0.000 0.283 91 I C 0.214 176.321 176.117 -0.016 0.000 1.119 91 I CA 0.130 61.447 61.300 0.030 0.000 1.419 91 I CB 0.886 38.877 38.000 -0.015 0.000 1.394 91 I HN 0.515 nan 8.210 nan 0.000 0.562 92 I N 8.267 128.819 120.570 -0.030 0.000 2.595 92 I HA 0.309 4.479 4.170 0.000 0.000 0.275 92 I C -2.498 173.549 176.117 -0.117 0.000 1.092 92 I CA -1.604 59.658 61.300 -0.063 0.000 1.145 92 I CB 0.851 38.824 38.000 -0.045 0.000 1.276 92 I HN 0.292 nan 8.210 nan 0.000 0.497 93 P HA 0.593 nan 4.420 nan 0.000 0.289 93 P C -1.120 175.999 177.300 -0.302 0.000 1.293 93 P CA -0.872 61.968 63.100 -0.434 0.000 0.897 93 P CB 2.513 33.572 31.700 -1.069 0.000 1.166 94 R N 1.341 121.745 120.500 -0.159 0.000 2.629 94 R HA 0.571 4.911 4.340 0.000 0.000 0.266 94 R C -1.209 175.210 176.300 0.199 0.000 1.051 94 R CA -0.748 55.405 56.100 0.088 0.000 0.895 94 R CB 1.592 31.952 30.300 0.100 0.000 1.246 94 R HN 0.401 nan 8.270 nan 0.000 0.459 95 I N 2.662 123.395 120.570 0.271 0.000 2.359 95 I HA 0.222 4.392 4.170 0.000 0.000 0.294 95 I C -0.025 176.280 176.117 0.314 0.000 0.987 95 I CA -0.262 61.211 61.300 0.288 0.000 1.225 95 I CB 1.779 39.891 38.000 0.187 0.000 1.366 95 I HN 0.616 nan 8.210 nan 0.000 0.466 96 D N 4.921 125.557 120.400 0.394 0.000 2.469 96 D HA 0.189 4.829 4.640 0.000 0.000 0.213 96 D C 0.198 176.849 176.300 0.585 0.000 1.135 96 D CA 0.295 54.602 54.000 0.512 0.000 0.834 96 D CB 0.841 41.910 40.800 0.448 0.000 1.009 96 D HN 0.417 nan 8.370 nan 0.000 0.507 97 R N -1.330 119.453 120.500 0.472 0.000 2.634 97 R HA 0.439 4.779 4.340 0.000 0.000 0.263 97 R C -0.013 176.519 176.300 0.388 0.000 1.060 97 R CA 0.245 56.562 56.100 0.363 0.000 0.898 97 R CB 1.331 31.767 30.300 0.227 0.000 1.253 97 R HN 0.014 nan 8.270 nan 0.000 0.461 98 G N 1.443 110.385 108.800 0.237 0.000 2.213 98 G HA2 -0.199 3.761 3.960 0.000 0.000 0.226 98 G HA3 -0.199 3.761 3.960 0.000 0.000 0.226 98 G C -0.679 174.060 174.900 -0.269 0.000 0.992 98 G CA 0.129 45.268 45.100 0.066 0.000 0.632 98 G HN 0.335 nan 8.290 nan 0.000 0.511 99 F N 1.366 121.457 119.950 0.236 0.000 2.529 99 F HA 0.614 5.141 4.527 0.000 0.000 0.320 99 F C -0.313 175.721 175.800 0.391 0.000 1.118 99 F CA -0.894 57.268 58.000 0.270 0.000 0.915 99 F CB 2.071 41.189 39.000 0.196 0.000 1.161 99 F HN -0.027 nan 8.300 nan 0.000 0.445 100 D N -0.175 120.479 120.400 0.424 0.000 2.350 100 D HA 0.184 4.824 4.640 0.000 0.000 0.245 100 D C -1.030 175.178 176.300 -0.153 0.000 1.036 100 D CA -0.559 53.575 54.000 0.222 0.000 0.848 100 D CB 1.259 42.099 40.800 0.067 0.000 1.307 100 D HN 0.565 nan 8.370 nan 0.000 0.469 101 H N 2.906 121.321 119.070 -1.093 0.000 2.820 101 H HA 0.268 4.824 4.556 0.000 0.000 0.278 101 H C -0.785 174.125 175.328 -0.695 0.000 1.142 101 H CA -0.676 54.497 56.048 -1.458 0.000 1.346 101 H CB 0.321 28.852 29.762 -2.053 0.000 1.438 101 H HN 0.164 nan 8.280 nan 0.000 0.473 102 I N 4.966 125.299 120.570 -0.395 0.000 2.410 102 I HA 0.035 4.205 4.170 0.000 0.000 0.286 102 I C 0.002 175.958 176.117 -0.268 0.000 1.009 102 I CA -0.852 60.295 61.300 -0.254 0.000 1.111 102 I CB 1.268 39.197 38.000 -0.118 0.000 1.262 102 I HN 0.783 nan 8.210 nan 0.000 0.443 103 D N 7.429 127.663 120.400 -0.276 0.000 2.982 103 D HA -0.207 4.433 4.640 0.000 0.000 0.207 103 D C 0.669 176.825 176.300 -0.239 0.000 1.258 103 D CA 0.857 54.715 54.000 -0.237 0.000 0.758 103 D CB -0.199 40.520 40.800 -0.135 0.000 0.886 103 D HN 0.620 nan 8.370 nan 0.000 0.389 104 E N -1.982 117.991 120.200 -0.378 0.000 3.801 104 E HA -0.241 4.109 4.350 0.000 0.000 0.319 104 E C 0.031 176.569 176.600 -0.104 0.000 0.784 104 E CA 1.309 57.572 56.400 -0.227 0.000 1.183 104 E CB -1.198 28.432 29.700 -0.118 0.000 1.601 104 E HN 0.742 nan 8.360 nan 0.000 0.441 105 E N -0.745 119.371 120.200 -0.141 0.000 2.244 105 E HA 0.510 4.860 4.350 0.000 0.000 0.266 105 E C -0.430 176.100 176.600 -0.115 0.000 0.914 105 E CA -0.742 55.632 56.400 -0.045 0.000 0.794 105 E CB 0.931 30.632 29.700 0.001 0.000 1.210 105 E HN -0.032 nan 8.360 nan 0.000 0.414 106 W N 1.418 122.764 121.300 0.077 0.000 2.349 106 W HA 0.409 5.069 4.660 0.001 0.000 0.309 106 W C -0.814 175.799 176.519 0.156 0.000 1.083 106 W CA -0.481 56.902 57.345 0.063 0.000 1.224 106 W CB 1.273 30.689 29.460 -0.074 0.000 1.256 106 W HN 0.133 nan 8.180 nan 0.000 0.461 107 V N 4.032 124.188 119.914 0.404 0.000 2.487 107 V HA 0.815 4.936 4.120 0.000 0.000 0.298 107 V C 0.346 176.552 176.094 0.187 0.000 1.028 107 V CA -0.766 61.680 62.300 0.242 0.000 0.860 107 V CB 1.106 32.982 31.823 0.087 0.000 0.991 107 V HN 0.650 nan 8.190 nan 0.000 0.427 108 G N 2.423 111.224 108.800 0.001 0.000 2.568 108 G HA2 0.673 4.633 3.960 0.000 0.000 0.313 108 G HA3 0.673 4.633 3.960 0.000 0.000 0.313 108 G C -2.047 172.761 174.900 -0.153 0.000 1.227 108 G CA -0.534 44.327 45.100 -0.399 0.000 0.979 108 G HN 0.409 nan 8.290 nan 0.000 0.486 109 Y N 0.072 120.231 120.300 -0.236 0.000 2.341 109 Y HA 0.357 4.908 4.550 0.001 0.000 0.338 109 Y C 1.505 177.387 175.900 -0.030 0.000 0.965 109 Y CA -0.837 57.189 58.100 -0.123 0.000 1.108 109 Y CB 2.524 40.922 38.460 -0.104 0.000 1.180 109 Y HN 0.655 nan 8.280 nan 0.000 0.458 110 K N 2.213 122.630 120.400 0.029 0.000 2.113 110 K HA -0.184 4.137 4.320 0.000 0.000 0.208 110 K C 1.375 178.066 176.600 0.151 0.000 1.047 110 K CA 1.715 58.050 56.287 0.081 0.000 0.928 110 K CB 0.140 32.646 32.500 0.011 0.000 0.716 110 K HN 0.705 nan 8.250 nan 0.000 0.446 111 R N 0.250 120.853 120.500 0.171 0.000 2.276 111 R HA 0.041 4.381 4.340 0.000 0.000 0.203 111 R C -0.004 176.329 176.300 0.055 0.000 1.017 111 R CA 0.219 56.393 56.100 0.123 0.000 1.010 111 R CB -0.010 30.383 30.300 0.155 0.000 0.900 111 R HN 0.189 nan 8.270 nan 0.000 0.469 112 N N -0.129 118.630 118.700 0.098 0.000 2.404 112 N HA 0.177 4.917 4.740 0.000 0.000 0.297 112 N C -0.792 174.794 175.510 0.126 0.000 1.163 112 N CA -0.547 52.507 53.050 0.007 0.000 0.864 112 N CB 0.680 39.176 38.487 0.015 0.000 1.247 112 N HN -0.021 nan 8.380 nan 0.000 0.510 113 Y N 0.549 120.856 120.300 0.012 0.000 2.411 113 Y HA 0.163 4.713 4.550 0.000 0.000 0.333 113 Y C 0.494 176.451 175.900 0.095 0.000 1.186 113 Y CA -0.759 57.335 58.100 -0.010 0.000 1.381 113 Y CB 0.438 38.867 38.460 -0.052 0.000 1.273 113 Y HN 0.429 nan 8.280 nan 0.000 0.546 114 F N -0.526 119.547 119.950 0.204 0.000 2.575 114 F HA 0.746 5.273 4.527 0.000 0.000 0.330 114 F C -0.778 175.129 175.800 0.179 0.000 1.056 114 F CA -1.030 57.094 58.000 0.206 0.000 0.964 114 F CB 1.336 40.537 39.000 0.334 0.000 1.258 114 F HN 0.127 nan 8.300 nan 0.000 0.484 115 T N 3.559 118.391 114.554 0.462 0.000 2.812 115 T HA 0.539 4.890 4.350 0.000 0.000 0.282 115 T C -1.366 173.607 174.700 0.454 0.000 0.990 115 T CA -0.482 61.811 62.100 0.321 0.000 0.960 115 T CB 1.221 70.257 68.868 0.281 0.000 0.948 115 T HN 0.778 nan 8.240 nan 0.000 0.438 116 L N 5.161 126.624 121.223 0.400 0.000 2.376 116 L HA 0.815 5.155 4.340 0.000 0.000 0.275 116 L C -0.686 176.356 176.870 0.287 0.000 0.987 116 L CA -0.869 54.193 54.840 0.370 0.000 0.828 116 L CB 1.094 43.407 42.059 0.422 0.000 1.249 116 L HN 0.525 nan 8.230 nan 0.000 0.409 117 V N 1.181 121.206 119.914 0.186 0.000 2.815 117 V HA 0.888 5.008 4.120 0.000 0.000 0.314 117 V C -0.490 175.636 176.094 0.052 0.000 1.064 117 V CA -0.400 61.973 62.300 0.123 0.000 0.952 117 V CB 1.784 33.667 31.823 0.100 0.000 1.020 117 V HN 0.771 nan 8.190 nan 0.000 0.439 118 S N 1.351 117.084 115.700 0.054 0.000 2.537 118 S HA 0.820 5.290 4.470 0.000 0.000 0.271 118 S C -0.355 174.273 174.600 0.047 0.000 1.148 118 S CA 0.145 58.351 58.200 0.010 0.000 0.868 118 S CB 2.035 65.230 63.200 -0.008 0.000 1.115 118 S HN 1.624 nan 8.310 nan 0.000 0.461 119 T N 0.661 115.234 114.554 0.031 0.000 2.804 119 T HA 0.895 5.245 4.350 0.000 0.000 0.272 119 T C -0.564 174.223 174.700 0.146 0.000 0.986 119 T CA -0.775 61.360 62.100 0.058 0.000 0.999 119 T CB 1.061 69.900 68.868 -0.048 0.000 1.307 119 T HN 0.891 nan 8.240 nan 0.000 0.586 120 F N -1.529 118.365 119.950 -0.094 0.000 2.629 120 F HA 0.922 5.449 4.527 0.000 0.000 0.316 120 F C -0.955 174.736 175.800 -0.183 0.000 1.081 120 F CA -1.087 56.837 58.000 -0.127 0.000 0.954 120 F CB 1.710 40.638 39.000 -0.120 0.000 1.337 120 F HN 0.462 nan 8.300 nan 0.000 0.474 121 E N 0.683 120.745 120.200 -0.230 0.000 2.336 121 E HA 0.388 4.738 4.350 0.000 0.000 0.267 121 E C -1.329 175.109 176.600 -0.271 0.000 0.906 121 E CA -0.702 55.473 56.400 -0.375 0.000 0.781 121 E CB 2.362 31.924 29.700 -0.230 0.000 1.261 121 E HN 0.750 nan 8.360 nan 0.000 0.436 122 T N -1.264 113.075 114.554 -0.359 0.000 2.977 122 T HA 0.520 4.870 4.350 0.000 0.000 0.346 122 T C 0.825 175.431 174.700 -0.158 0.000 1.140 122 T CA -0.368 61.586 62.100 -0.244 0.000 1.040 122 T CB 1.104 69.747 68.868 -0.375 0.000 1.046 122 T HN 0.363 nan 8.240 nan 0.000 0.494 123 A N 3.499 126.265 122.820 -0.091 0.000 2.024 123 A HA -0.115 4.205 4.320 0.000 0.000 0.220 123 A C 2.061 179.626 177.584 -0.032 0.000 1.164 123 A CA 1.424 53.425 52.037 -0.060 0.000 0.643 123 A CB -0.489 18.489 19.000 -0.036 0.000 0.806 123 A HN 0.857 nan 8.150 nan 0.000 0.451 124 N N -1.733 116.961 118.700 -0.009 0.000 2.230 124 N HA 0.114 4.855 4.740 0.000 0.000 0.202 124 N C -0.340 175.200 175.510 0.051 0.000 1.119 124 N CA 0.152 53.217 53.050 0.025 0.000 0.851 124 N CB -0.385 38.130 38.487 0.046 0.000 0.990 124 N HN 0.260 nan 8.380 nan 0.000 0.497 125 C N 2.484 121.802 119.300 0.030 0.000 2.599 125 C HA 0.256 4.716 4.460 0.000 0.000 0.354 125 C C -0.956 174.045 174.990 0.019 0.000 1.092 125 C CA -1.129 57.941 59.018 0.086 0.000 1.280 125 C CB 0.041 27.907 27.740 0.209 0.000 1.829 125 C HN 0.519 nan 8.230 nan 0.000 0.454 126 D N 3.817 124.243 120.400 0.043 0.000 2.362 126 D HA 0.018 4.658 4.640 0.000 0.000 0.242 126 D C 1.145 177.471 176.300 0.044 0.000 1.132 126 D CA -0.533 53.471 54.000 0.006 0.000 0.907 126 D CB 1.002 41.814 40.800 0.019 0.000 1.195 126 D HN 0.473 nan 8.370 nan 0.000 0.429 127 L N 1.502 122.712 121.223 -0.022 0.000 2.043 127 L HA -0.228 4.113 4.340 0.000 0.000 0.212 127 L C 1.619 178.592 176.870 0.171 0.000 1.075 127 L CA 1.972 56.824 54.840 0.020 0.000 0.752 127 L CB -0.611 41.412 42.059 -0.060 0.000 0.891 127 L HN 0.400 nan 8.230 nan 0.000 0.432 128 D N -1.305 119.168 120.400 0.122 0.000 2.117 128 D HA -0.157 4.484 4.640 0.000 0.000 0.197 128 D C 2.031 178.432 176.300 0.168 0.000 0.987 128 D CA 1.880 55.965 54.000 0.141 0.000 0.829 128 D CB -0.271 40.581 40.800 0.087 0.000 0.961 128 D HN 0.402 nan 8.370 nan 0.000 0.460 129 T N 0.696 115.350 114.554 0.166 0.000 2.737 129 T HA -0.119 4.231 4.350 0.000 0.000 0.265 129 T C 1.718 176.583 174.700 0.276 0.000 1.038 129 T CA 0.505 62.709 62.100 0.173 0.000 1.144 129 T CB -0.502 68.458 68.868 0.154 0.000 0.866 129 T HN 0.117 nan 8.240 nan 0.000 0.434 130 F N 1.930 121.999 119.950 0.198 0.000 2.091 130 F HA -0.122 4.405 4.527 0.001 0.000 0.299 130 F C 1.843 177.876 175.800 0.389 0.000 1.103 130 F CA 1.349 59.548 58.000 0.332 0.000 1.228 130 F CB -0.446 38.653 39.000 0.166 0.000 0.984 130 F HN 0.051 nan 8.300 nan 0.000 0.477 131 L N -0.176 121.281 121.223 0.389 0.000 2.275 131 L HA -0.154 4.186 4.340 0.000 0.000 0.215 131 L C 2.121 179.197 176.870 0.344 0.000 1.119 131 L CA 1.213 56.242 54.840 0.313 0.000 0.790 131 L CB -0.541 41.730 42.059 0.352 0.000 0.919 131 L HN 0.111 nan 8.230 nan 0.000 0.443 132 K N -0.886 119.680 120.400 0.276 0.000 2.361 132 K HA 0.091 4.411 4.320 0.000 0.000 0.196 132 K C 0.883 177.541 176.600 0.097 0.000 1.039 132 K CA -0.046 56.354 56.287 0.188 0.000 1.001 132 K CB 0.368 32.869 32.500 0.001 0.000 0.795 132 K HN 0.178 nan 8.250 nan 0.000 0.495 133 S N 0.517 116.241 115.700 0.040 0.000 2.671 133 S HA 0.291 4.761 4.470 0.000 0.000 0.272 133 S C 0.082 174.528 174.600 -0.258 0.000 1.174 133 S CA -0.898 57.205 58.200 -0.161 0.000 1.004 133 S CB 1.408 64.407 63.200 -0.335 0.000 1.077 133 S HN 0.255 nan 8.310 nan 0.000 0.553 134 S N -0.329 115.060 115.700 -0.517 0.000 2.569 134 S HA 0.812 5.282 4.470 0.000 0.000 0.280 134 S C -1.451 172.725 174.600 -0.706 0.000 1.111 134 S CA -0.815 57.150 58.200 -0.392 0.000 0.887 134 S CB 0.684 63.789 63.200 -0.158 0.000 1.095 134 S HN 0.447 nan 8.310 nan 0.000 0.476 135 F N 0.466 120.411 119.950 -0.009 0.000 2.565 135 F HA 0.580 5.108 4.527 0.000 0.000 0.313 135 F C -0.362 175.419 175.800 -0.030 0.000 1.091 135 F CA -0.612 57.399 58.000 0.018 0.000 0.915 135 F CB 2.133 41.205 39.000 0.119 0.000 1.208 135 F HN 0.512 nan 8.300 nan 0.000 0.453 136 D N 2.137 122.627 120.400 0.151 0.000 2.340 136 D HA 0.482 5.122 4.640 0.000 0.000 0.240 136 D C -0.577 175.762 176.300 0.066 0.000 1.001 136 D CA -0.396 53.635 54.000 0.053 0.000 0.888 136 D CB 2.453 43.257 40.800 0.006 0.000 1.310 136 D HN 0.298 nan 8.370 nan 0.000 0.474 137 L N 1.110 122.338 121.223 0.008 0.000 2.349 137 L HA 0.284 4.624 4.340 0.000 0.000 0.275 137 L C 0.406 177.283 176.870 0.011 0.000 1.115 137 L CA -0.488 54.355 54.840 0.006 0.000 0.820 137 L CB 0.820 42.856 42.059 -0.039 0.000 1.135 137 L HN 0.159 nan 8.230 nan 0.000 0.445 138 L N 5.476 126.716 121.223 0.029 0.000 2.315 138 L HA 0.275 4.615 4.340 0.000 0.000 0.278 138 L C 0.176 177.057 176.870 0.019 0.000 1.088 138 L CA -0.530 54.325 54.840 0.024 0.000 0.899 138 L CB 0.832 42.915 42.059 0.039 0.000 1.277 138 L HN 0.482 nan 8.230 nan 0.000 0.431 147 R N 1.227 121.710 120.500 -0.029 0.000 2.476 147 R HA 0.514 4.854 4.340 0.000 0.000 0.305 147 R C -0.650 175.623 176.300 -0.044 0.000 0.965 147 R CA -0.713 55.369 56.100 -0.031 0.000 0.867 147 R CB 2.221 32.503 30.300 -0.030 0.000 1.176 147 R HN 0.277 nan 8.270 nan 0.000 0.447 148 L N 3.018 124.210 121.223 -0.052 0.000 2.295 148 L HA 0.502 4.842 4.340 0.000 0.000 0.285 148 L C 0.322 177.149 176.870 -0.072 0.000 1.035 148 L CA -1.056 53.741 54.840 -0.071 0.000 0.806 148 L CB 1.253 43.255 42.059 -0.094 0.000 1.214 148 L HN 0.277 nan 8.230 nan 0.000 0.426 149 R N 2.441 122.896 120.500 -0.074 0.000 2.401 149 R HA 0.247 4.587 4.340 0.000 0.000 0.299 149 R C -0.995 175.239 176.300 -0.110 0.000 1.064 149 R CA -0.245 55.812 56.100 -0.070 0.000 1.000 149 R CB 0.592 30.857 30.300 -0.059 0.000 0.973 149 R HN 0.391 nan 8.270 nan 0.000 0.438 150 V N 6.678 126.521 119.914 -0.118 0.000 2.479 150 V HA -0.005 4.115 4.120 0.000 0.000 0.281 150 V C 1.076 177.044 176.094 -0.209 0.000 1.031 150 V CA -0.050 62.100 62.300 -0.250 0.000 1.038 150 V CB 1.263 32.872 31.823 -0.357 0.000 0.981 150 V HN 0.819 nan 8.190 nan 0.000 0.478 151 Q N 4.205 123.846 119.800 -0.264 0.000 2.096 151 Q HA 0.065 4.405 4.340 0.000 0.000 0.197 151 Q C 0.094 176.014 176.000 -0.133 0.000 0.964 151 Q CA 1.364 57.086 55.803 -0.135 0.000 0.838 151 Q CB 0.197 28.887 28.738 -0.079 0.000 0.906 151 Q HN 0.921 nan 8.270 nan 0.000 0.444 152 Y N -4.010 115.988 120.300 -0.503 0.000 2.702 152 Y HA 0.552 5.102 4.550 0.000 0.000 0.336 152 Y C -1.277 174.247 175.900 -0.627 0.000 1.203 152 Y CA -1.990 55.646 58.100 -0.774 0.000 1.072 152 Y CB 0.227 37.841 38.460 -1.409 0.000 1.327 152 Y HN -0.235 nan 8.280 nan 0.000 0.456 153 F N 1.525 121.472 119.950 -0.004 0.000 2.397 153 F HA 0.893 5.421 4.527 0.000 0.000 0.331 153 F C 0.392 176.286 175.800 0.157 0.000 1.090 153 F CA -0.184 57.820 58.000 0.005 0.000 1.065 153 F CB 1.998 41.031 39.000 0.056 0.000 1.184 153 F HN 0.860 nan 8.300 nan 0.000 0.499 154 A N 2.636 125.588 122.820 0.219 0.000 2.612 154 A HA 0.790 5.110 4.320 0.000 0.000 0.293 154 A C -1.521 176.256 177.584 0.320 0.000 1.075 154 A CA -0.592 51.650 52.037 0.340 0.000 0.680 154 A CB 1.221 20.495 19.000 0.456 0.000 1.279 154 A HN 0.673 nan 8.150 nan 0.000 0.411 155 I N 1.019 121.772 120.570 0.305 0.000 2.493 155 I HA 0.485 4.655 4.170 0.000 0.000 0.298 155 I C -0.105 176.128 176.117 0.194 0.000 0.998 155 I CA -0.622 60.830 61.300 0.253 0.000 1.137 155 I CB 2.279 40.404 38.000 0.209 0.000 1.310 155 I HN 0.855 nan 8.210 nan 0.000 0.445 156 K N 6.248 126.679 120.400 0.052 0.000 2.443 156 K HA 0.779 5.099 4.320 0.000 0.000 0.251 156 K C -1.124 175.387 176.600 -0.149 0.000 0.972 156 K CA -0.843 55.370 56.287 -0.122 0.000 0.833 156 K CB 2.571 34.836 32.500 -0.393 0.000 1.317 156 K HN 0.598 nan 8.250 nan 0.000 0.441 157 I N -1.985 118.418 120.570 -0.279 0.000 2.797 157 I HA 0.610 4.780 4.170 0.000 0.000 0.307 157 I C -1.143 174.875 176.117 -0.165 0.000 1.033 157 I CA -0.933 60.223 61.300 -0.241 0.000 1.071 157 I CB 2.102 39.849 38.000 -0.421 0.000 1.255 157 I HN 0.588 nan 8.210 nan 0.000 0.445 158 K N 2.964 123.332 120.400 -0.054 0.000 2.508 158 K HA 0.788 5.108 4.320 0.000 0.000 0.260 158 K C -1.425 175.195 176.600 0.033 0.000 0.949 158 K CA -0.957 55.308 56.287 -0.038 0.000 0.834 158 K CB 2.519 34.987 32.500 -0.054 0.000 1.365 158 K HN 0.849 nan 8.250 nan 0.000 0.437 159 A N 2.212 125.049 122.820 0.029 0.000 2.324 159 A HA 0.659 4.979 4.320 0.000 0.000 0.330 159 A C -0.992 176.682 177.584 0.150 0.000 1.165 159 A CA -0.561 51.560 52.037 0.139 0.000 0.813 159 A CB 0.788 19.865 19.000 0.128 0.000 1.197 159 A HN 0.629 nan 8.150 nan 0.000 0.484 160 K N 1.106 121.644 120.400 0.229 0.000 2.477 160 K HA 0.283 4.603 4.320 0.000 0.000 0.255 160 K C -1.012 175.765 176.600 0.295 0.000 0.952 160 K CA -1.067 55.319 56.287 0.166 0.000 0.826 160 K CB 1.833 34.315 32.500 -0.030 0.000 1.331 160 K HN 0.719 nan 8.250 nan 0.000 0.437 161 N N 1.826 120.639 118.700 0.189 0.000 2.420 161 N HA -0.046 4.694 4.740 0.000 0.000 0.262 161 N C -0.026 175.497 175.510 0.022 0.000 1.144 161 N CA 0.530 53.595 53.050 0.026 0.000 0.952 161 N CB 1.164 39.633 38.487 -0.030 0.000 1.081 161 N HN 0.596 nan 8.380 nan 0.000 0.480 162 D N 2.299 122.706 120.400 0.010 0.000 2.269 162 D HA -0.063 4.578 4.640 0.000 0.000 0.208 162 D C 0.454 176.764 176.300 0.015 0.000 0.963 162 D CA 0.961 54.991 54.000 0.051 0.000 0.864 162 D CB 0.417 41.246 40.800 0.048 0.000 0.936 162 D HN 0.501 nan 8.370 nan 0.000 0.505 163 D N -0.275 120.118 120.400 -0.012 0.000 2.213 163 D HA -0.071 4.570 4.640 0.000 0.000 0.205 163 D C 1.041 177.336 176.300 -0.008 0.000 0.961 163 D CA 0.992 54.986 54.000 -0.009 0.000 0.853 163 D CB 0.018 40.815 40.800 -0.006 0.000 0.967 163 D HN 0.490 nan 8.370 nan 0.000 0.496 164 D N -1.291 119.103 120.400 -0.009 0.000 2.520 164 D HA 0.012 4.652 4.640 0.000 0.000 0.223 164 D C 0.183 176.487 176.300 0.007 0.000 1.186 164 D CA -0.045 53.953 54.000 -0.002 0.000 0.821 164 D CB 0.322 41.116 40.800 -0.009 0.000 1.072 164 D HN -0.176 nan 8.370 nan 0.000 0.518 165 D N -0.636 119.774 120.400 0.015 0.000 3.077 165 D HA -0.158 4.483 4.640 0.000 0.000 0.212 165 D C -0.727 175.576 176.300 0.004 0.000 1.125 165 D CA 1.233 55.240 54.000 0.013 0.000 0.970 165 D CB -1.663 39.146 40.800 0.015 0.000 1.110 165 D HN 0.253 nan 8.370 nan 0.000 0.419 166 T N 1.061 115.625 114.554 0.017 0.000 2.916 166 T HA 0.130 4.480 4.350 0.000 0.000 0.303 166 T C 0.289 175.015 174.700 0.043 0.000 1.025 166 T CA 0.001 62.117 62.100 0.026 0.000 1.142 166 T CB 1.213 70.102 68.868 0.035 0.000 0.947 166 T HN 0.204 nan 8.240 nan 0.000 0.544 167 E N 2.857 123.074 120.200 0.028 0.000 2.354 167 E HA 0.248 4.599 4.350 0.000 0.000 0.269 167 E C -0.573 176.074 176.600 0.079 0.000 1.036 167 E CA -0.579 55.842 56.400 0.034 0.000 0.876 167 E CB 0.410 30.110 29.700 0.000 0.000 1.009 167 E HN 0.345 nan 8.360 nan 0.000 0.416 168 I N 3.875 124.515 120.570 0.118 0.000 2.433 168 I HA 0.239 4.409 4.170 0.000 0.000 0.292 168 I C -0.189 175.981 176.117 0.089 0.000 1.001 168 I CA -0.996 60.396 61.300 0.153 0.000 1.119 168 I CB 1.236 39.407 38.000 0.285 0.000 1.289 168 I HN 0.545 nan 8.210 nan 0.000 0.438 169 N N 5.986 124.724 118.700 0.062 0.000 2.492 169 N HA 0.337 5.077 4.740 0.000 0.000 0.260 169 N C -0.451 175.049 175.510 -0.017 0.000 1.215 169 N CA 0.018 53.076 53.050 0.013 0.000 0.923 169 N CB 1.171 39.664 38.487 0.011 0.000 1.092 169 N HN 0.442 nan 8.380 nan 0.000 0.448 170 L N 1.007 122.182 121.223 -0.079 0.000 2.330 170 L HA 0.618 4.958 4.340 0.000 0.000 0.271 170 L C -0.010 176.766 176.870 -0.157 0.000 1.013 170 L CA -0.991 53.760 54.840 -0.148 0.000 0.816 170 L CB 1.974 43.917 42.059 -0.193 0.000 1.287 170 L HN 0.109 nan 8.230 nan 0.000 0.435 171 V N 2.051 121.848 119.914 -0.195 0.000 2.823 171 V HA 0.493 4.613 4.120 0.000 0.000 0.312 171 V C -1.009 174.845 176.094 -0.400 0.000 1.072 171 V CA -0.236 61.905 62.300 -0.265 0.000 0.937 171 V CB 2.395 34.106 31.823 -0.186 0.000 1.013 171 V HN 0.837 nan 8.190 nan 0.000 0.430 172 Q N 2.515 121.904 119.800 -0.686 0.000 2.387 172 Q HA 0.599 4.939 4.340 0.000 0.000 0.273 172 Q C -1.725 173.674 176.000 -1.003 0.000 1.089 172 Q CA -0.746 54.529 55.803 -0.879 0.000 0.824 172 Q CB 2.673 30.665 28.738 -1.242 0.000 1.367 172 Q HN 0.882 nan 8.270 nan 0.000 0.443 173 H N -0.921 117.831 119.070 -0.531 0.000 2.710 173 H HA 0.386 4.942 4.556 0.001 0.000 0.361 173 H C -0.171 175.137 175.328 -0.035 0.000 1.175 173 H CA -0.459 55.469 56.048 -0.200 0.000 1.206 173 H CB 1.649 31.389 29.762 -0.036 0.000 1.750 173 H HN 0.688 nan 8.280 nan 0.000 0.553 174 T N -1.760 112.964 114.554 0.284 0.000 2.770 174 T HA 0.387 4.737 4.350 0.000 0.000 0.281 174 T C 1.550 176.329 174.700 0.131 0.000 0.981 174 T CA -0.238 61.980 62.100 0.197 0.000 0.955 174 T CB 0.836 69.805 68.868 0.169 0.000 1.060 174 T HN 0.652 nan 8.240 nan 0.000 0.531 175 A N 0.511 123.385 122.820 0.090 0.000 2.024 175 A HA -0.058 4.262 4.320 0.000 0.000 0.220 175 A C 2.201 179.850 177.584 0.109 0.000 1.164 175 A CA 1.057 53.151 52.037 0.096 0.000 0.643 175 A CB -0.724 18.317 19.000 0.069 0.000 0.806 175 A HN 0.720 nan 8.150 nan 0.000 0.451 176 K N -1.074 119.387 120.400 0.102 0.000 2.439 176 K HA -0.008 4.312 4.320 0.000 0.000 0.197 176 K C 1.170 177.832 176.600 0.102 0.000 1.041 176 K CA 0.702 57.042 56.287 0.089 0.000 0.970 176 K CB -0.363 32.183 32.500 0.077 0.000 0.773 176 K HN 0.642 nan 8.250 nan 0.000 0.479 177 R N 0.467 121.057 120.500 0.150 0.000 3.950 177 R HA -0.287 4.053 4.340 0.000 0.000 0.351 177 R C 0.652 177.053 176.300 0.167 0.000 0.245 177 R CA 2.373 58.547 56.100 0.123 0.000 1.155 177 R CB -1.398 28.902 30.300 0.000 0.000 0.980 177 R HN 0.122 nan 8.270 nan 0.000 0.569 178 D N 0.439 120.878 120.400 0.065 0.000 2.264 178 D HA -0.039 4.601 4.640 0.000 0.000 0.208 178 D C 1.086 177.437 176.300 0.085 0.000 0.966 178 D CA 1.294 55.346 54.000 0.087 0.000 0.864 178 D CB -0.062 40.758 40.800 0.034 0.000 0.933 178 D HN 0.351 nan 8.370 nan 0.000 0.499 179 K N -0.007 120.437 120.400 0.073 0.000 2.458 179 K HA 0.228 4.549 4.320 0.000 0.000 0.194 179 K C 0.933 177.576 176.600 0.072 0.000 1.024 179 K CA -0.077 56.246 56.287 0.061 0.000 1.108 179 K CB 0.878 33.405 32.500 0.045 0.000 0.846 179 K HN 0.019 nan 8.250 nan 0.000 0.518 180 G N 1.666 110.530 108.800 0.106 0.000 2.949 180 G HA2 0.385 4.345 3.960 0.000 0.000 0.285 180 G HA3 0.385 4.345 3.960 0.000 0.000 0.285 180 G C -2.960 172.017 174.900 0.129 0.000 1.395 180 G CA -1.118 44.047 45.100 0.108 0.000 0.901 180 G HN -0.194 nan 8.290 nan 0.000 0.519 181 P HA 0.226 nan 4.420 nan 0.000 0.274 181 P C -0.939 176.443 177.300 0.136 0.000 1.231 181 P CA -0.079 63.091 63.100 0.116 0.000 0.790 181 P CB 0.999 32.755 31.700 0.094 0.000 0.951 182 Q N 1.457 121.272 119.800 0.025 0.000 2.245 182 Q HA 0.659 4.999 4.340 0.000 0.000 0.256 182 Q C -0.469 175.562 176.000 0.052 0.000 0.942 182 Q CA -0.523 55.167 55.803 -0.190 0.000 0.896 182 Q CB 1.444 29.975 28.738 -0.345 0.000 1.272 182 Q HN 0.506 nan 8.270 nan 0.000 0.442 183 F N -1.880 117.958 119.950 -0.187 0.000 2.662 183 F HA 0.662 5.189 4.527 0.000 0.000 0.312 183 F C -0.799 174.938 175.800 -0.105 0.000 1.113 183 F CA -1.531 56.402 58.000 -0.112 0.000 0.951 183 F CB 0.756 39.709 39.000 -0.079 0.000 1.344 183 F HN 0.640 nan 8.300 nan 0.000 0.462 184 C N 2.276 121.614 119.300 0.063 0.000 2.405 184 C HA 0.716 5.176 4.460 0.000 0.000 0.365 184 C C -2.325 172.704 174.990 0.065 0.000 1.233 184 C CA -2.006 56.993 59.018 -0.030 0.000 2.230 184 C CB 0.570 28.299 27.740 -0.019 0.000 2.443 184 C HN 0.704 nan 8.230 nan 0.000 0.556 185 P HA 0.130 nan 4.420 nan 0.000 0.264 185 P C -0.466 176.915 177.300 0.135 0.000 1.183 185 P CA 0.640 63.800 63.100 0.099 0.000 0.763 185 P CB 0.481 32.096 31.700 -0.141 0.000 0.807 186 S N 1.363 117.220 115.700 0.262 0.000 2.681 186 S HA 0.485 4.955 4.470 0.000 0.000 0.299 186 S C -0.150 174.552 174.600 0.171 0.000 1.113 186 S CA -0.896 57.399 58.200 0.157 0.000 1.013 186 S CB 0.712 63.989 63.200 0.129 0.000 1.076 186 S HN 0.126 nan 8.310 nan 0.000 0.534 187 V N 0.815 120.770 119.914 0.068 0.000 2.572 187 V HA 0.203 4.323 4.120 0.000 0.000 0.291 187 V C 0.332 176.518 176.094 0.153 0.000 1.039 187 V CA -0.529 61.808 62.300 0.061 0.000 1.055 187 V CB 0.472 32.279 31.823 -0.026 0.000 0.969 187 V HN 1.045 nan 8.190 nan 0.000 0.482 188 C N 8.735 128.158 119.300 0.205 0.000 2.291 188 C HA 0.546 5.007 4.460 0.000 0.000 0.322 188 C C -2.454 172.683 174.990 0.246 0.000 1.205 188 C CA -2.255 56.869 59.018 0.176 0.000 1.495 188 C CB 0.572 28.381 27.740 0.114 0.000 2.127 188 C HN 0.751 nan 8.230 nan 0.000 0.452 189 P HA 0.266 nan 4.420 nan 0.000 0.265 189 P C -0.755 176.786 177.300 0.401 0.000 1.193 189 P CA 0.496 63.816 63.100 0.366 0.000 0.765 189 P CB 0.309 32.105 31.700 0.160 0.000 0.823 190 L N 1.476 123.040 121.223 0.569 0.000 2.465 190 L HA 0.843 5.183 4.340 0.000 0.000 0.257 190 L C -0.832 176.408 176.870 0.617 0.000 0.988 190 L CA -1.453 53.670 54.840 0.473 0.000 0.827 190 L CB 2.168 44.449 42.059 0.370 0.000 1.397 190 L HN 0.174 nan 8.230 nan 0.000 0.410 191 V N -1.378 118.692 119.914 0.261 0.000 2.732 191 V HA 0.730 4.851 4.120 0.000 0.000 0.310 191 V C -2.531 173.386 176.094 -0.295 0.000 1.053 191 V CA -2.327 60.036 62.300 0.104 0.000 0.957 191 V CB 0.916 32.711 31.823 -0.046 0.000 1.018 191 V HN 0.735 nan 8.190 nan 0.000 0.452 192 P HA 0.315 nan 4.420 nan 0.000 0.265 192 P C -0.409 176.542 177.300 -0.581 0.000 1.193 192 P CA 0.554 62.957 63.100 -1.161 0.000 0.765 192 P CB 0.853 31.749 31.700 -1.339 0.000 0.823 193 S N 2.847 118.270 115.700 -0.462 0.000 2.552 193 S HA 0.612 5.082 4.470 0.000 0.000 0.272 193 S C -3.113 171.353 174.600 -0.224 0.000 1.150 193 S CA -1.635 56.395 58.200 -0.282 0.000 0.849 193 S CB 0.995 64.066 63.200 -0.216 0.000 1.113 193 S HN 0.033 nan 8.310 nan 0.000 0.458 194 P HA 0.253 nan 4.420 nan 0.000 0.271 194 P C -0.823 176.410 177.300 -0.113 0.000 1.218 194 P CA -0.481 62.541 63.100 -0.131 0.000 0.780 194 P CB 0.229 31.863 31.700 -0.111 0.000 0.901 195 L N 5.606 126.781 121.223 -0.080 0.000 2.360 195 L HA 0.337 4.677 4.340 0.000 0.000 0.276 195 L C -2.121 174.720 176.870 -0.049 0.000 1.121 195 L CA -1.739 53.069 54.840 -0.053 0.000 0.845 195 L CB -0.548 41.494 42.059 -0.028 0.000 1.143 195 L HN 0.294 nan 8.230 nan 0.000 0.452 196 P HA 0.083 nan 4.420 nan 0.000 0.267 196 P C -0.943 176.359 177.300 0.002 0.000 1.200 196 P CA -0.175 62.890 63.100 -0.058 0.000 0.772 196 P CB 0.325 31.970 31.700 -0.092 0.000 0.855 197 K N 1.023 121.427 120.400 0.007 0.000 2.440 197 K HA -0.077 4.243 4.320 0.000 0.000 0.270 197 K C 1.334 177.977 176.600 0.073 0.000 0.980 197 K CA 0.144 56.460 56.287 0.048 0.000 0.953 197 K CB -0.033 32.491 32.500 0.039 0.000 0.925 197 K HN 0.529 nan 8.250 nan 0.000 0.497 198 H N 1.543 120.626 119.070 0.021 0.000 2.321 198 H HA -0.257 4.299 4.556 0.000 0.000 0.295 198 H C 2.070 177.379 175.328 -0.033 0.000 1.102 198 H CA 2.433 58.492 56.048 0.020 0.000 1.266 198 H CB 0.135 29.925 29.762 0.046 0.000 1.363 198 H HN 0.646 nan 8.280 nan 0.000 0.492 199 Q N -0.357 119.411 119.800 -0.054 0.000 2.135 199 Q HA -0.129 4.212 4.340 0.000 0.000 0.204 199 Q C 2.220 178.132 176.000 -0.145 0.000 0.981 199 Q CA 2.442 58.169 55.803 -0.126 0.000 0.856 199 Q CB -0.454 28.281 28.738 -0.006 0.000 0.902 199 Q HN 0.549 nan 8.270 nan 0.000 0.425 200 T N 0.842 115.360 114.554 -0.061 0.000 2.777 200 T HA -0.073 4.277 4.350 0.000 0.000 0.266 200 T C 1.568 176.225 174.700 -0.072 0.000 1.040 200 T CA 1.173 63.273 62.100 -0.001 0.000 1.141 200 T CB -0.125 68.766 68.868 0.039 0.000 0.868 200 T HN 0.205 nan 8.240 nan 0.000 0.444 201 I N 1.429 121.942 120.570 -0.096 0.000 2.179 201 I HA -0.110 4.060 4.170 0.000 0.000 0.242 201 I C 2.572 178.513 176.117 -0.293 0.000 1.088 201 I CA 1.310 62.543 61.300 -0.111 0.000 1.357 201 I CB -1.125 36.841 38.000 -0.057 0.000 1.051 201 I HN 0.224 nan 8.210 nan 0.000 0.409 202 R N 1.076 121.241 120.500 -0.557 0.000 2.096 202 R HA -0.217 4.123 4.340 0.000 0.000 0.240 202 R C 2.154 178.153 176.300 -0.502 0.000 1.139 202 R CA 1.960 57.490 56.100 -0.950 0.000 0.952 202 R CB -0.091 29.536 30.300 -1.121 0.000 0.854 202 R HN 0.425 nan 8.270 nan 0.000 0.436 203 E N -0.689 119.333 120.200 -0.296 0.000 2.150 203 E HA -0.115 4.236 4.350 0.000 0.000 0.193 203 E C 1.490 177.974 176.600 -0.194 0.000 0.985 203 E CA 1.000 57.321 56.400 -0.131 0.000 0.814 203 E CB 0.056 29.790 29.700 0.058 0.000 0.752 203 E HN 0.444 nan 8.360 nan 0.000 0.466 204 A N 0.383 122.964 122.820 -0.399 0.000 2.251 204 A HA 0.081 4.401 4.320 0.000 0.000 0.209 204 A C 1.941 179.354 177.584 -0.286 0.000 1.187 204 A CA 0.112 51.820 52.037 -0.548 0.000 0.823 204 A CB 0.083 18.636 19.000 -0.745 0.000 0.846 204 A HN 0.020 nan 8.150 nan 0.000 0.486 205 S N 0.859 116.464 115.700 -0.159 0.000 2.399 205 S HA -0.052 4.418 4.470 0.000 0.000 0.231 205 S C 0.903 175.497 174.600 -0.010 0.000 1.022 205 S CA 1.025 59.200 58.200 -0.041 0.000 0.983 205 S CB -0.091 63.198 63.200 0.149 0.000 0.803 205 S HN 0.676 nan 8.310 nan 0.000 0.480 206 N N 0.957 119.660 118.700 0.006 0.000 2.628 206 N HA 0.223 4.963 4.740 0.000 0.000 0.299 206 N C -1.327 174.200 175.510 0.029 0.000 1.834 206 N CA 0.041 53.109 53.050 0.029 0.000 0.871 206 N CB 1.367 39.895 38.487 0.068 0.000 1.377 206 N HN 0.031 nan 8.380 nan 0.000 0.493 207 V N 0.944 120.866 119.914 0.013 0.000 2.546 207 V HA 0.491 4.611 4.120 0.000 0.000 0.284 207 V C 1.384 177.507 176.094 0.048 0.000 1.050 207 V CA 0.279 62.610 62.300 0.051 0.000 0.981 207 V CB 1.495 33.371 31.823 0.088 0.000 0.990 207 V HN 0.513 nan 8.190 nan 0.000 0.474 208 R N 3.620 124.153 120.500 0.055 0.000 2.302 208 R HA 0.224 4.564 4.340 0.000 0.000 0.187 208 R C 1.030 177.359 176.300 0.049 0.000 0.904 208 R CA 0.496 56.623 56.100 0.044 0.000 1.105 208 R CB -0.762 29.559 30.300 0.035 0.000 1.239 208 R HN 0.720 nan 8.270 nan 0.000 0.620 209 N N 1.743 120.474 118.700 0.053 0.000 2.225 209 N HA -0.076 4.664 4.740 0.000 0.000 0.257 209 N C 0.478 176.020 175.510 0.054 0.000 1.252 209 N CA 0.174 53.252 53.050 0.048 0.000 0.833 209 N CB 0.484 39.000 38.487 0.049 0.000 1.068 209 N HN 0.228 nan 8.380 nan 0.000 0.468 210 I N 3.209 123.802 120.570 0.039 0.000 2.315 210 I HA -0.173 3.997 4.170 0.000 0.000 0.248 210 I C 2.257 178.398 176.117 0.041 0.000 1.117 210 I CA 1.085 62.408 61.300 0.037 0.000 1.404 210 I CB -1.760 36.252 38.000 0.020 0.000 1.071 210 I HN 0.562 nan 8.210 nan 0.000 0.419 211 T N 1.029 115.602 114.554 0.032 0.000 2.777 211 T HA -0.124 4.227 4.350 0.000 0.000 0.266 211 T C 1.980 176.694 174.700 0.024 0.000 1.040 211 T CA 1.023 63.136 62.100 0.021 0.000 1.141 211 T CB -0.018 68.856 68.868 0.010 0.000 0.868 211 T HN 0.232 nan 8.240 nan 0.000 0.444 212 K N 0.552 120.982 120.400 0.050 0.000 2.097 212 K HA 0.066 4.387 4.320 0.000 0.000 0.205 212 K C 2.284 178.979 176.600 0.158 0.000 1.050 212 K CA 0.945 57.277 56.287 0.075 0.000 0.938 212 K CB -0.337 32.249 32.500 0.143 0.000 0.718 212 K HN 0.266 nan 8.250 nan 0.000 0.442 213 M N 1.385 121.090 119.600 0.176 0.000 2.159 213 M HA -0.162 4.318 4.480 0.000 0.000 0.263 213 M C 1.743 178.163 176.300 0.199 0.000 1.063 213 M CA 1.685 57.120 55.300 0.225 0.000 1.110 213 M CB 0.037 32.725 32.600 0.146 0.000 1.374 213 M HN -0.046 nan 8.290 nan 0.000 0.411 214 K N -0.243 120.222 120.400 0.108 0.000 2.097 214 K HA -0.200 4.120 4.320 0.000 0.000 0.205 214 K C 1.901 178.532 176.600 0.051 0.000 1.050 214 K CA 1.584 57.919 56.287 0.080 0.000 0.938 214 K CB -0.269 32.252 32.500 0.035 0.000 0.718 214 K HN 0.443 nan 8.250 nan 0.000 0.442 215 K N 0.080 120.461 120.400 -0.031 0.000 2.211 215 K HA -0.160 4.160 4.320 0.000 0.000 0.203 215 K C 1.148 177.627 176.600 -0.202 0.000 1.050 215 K CA 1.456 57.642 56.287 -0.168 0.000 0.945 215 K CB -0.046 32.267 32.500 -0.312 0.000 0.732 215 K HN 0.220 nan 8.250 nan 0.000 0.451 216 Y N 0.770 121.143 120.300 0.122 0.000 2.478 216 Y HA 0.029 4.579 4.550 0.000 0.000 0.261 216 Y C 1.682 177.720 175.900 0.229 0.000 1.127 216 Y CA 0.186 58.390 58.100 0.173 0.000 1.288 216 Y CB 0.212 38.876 38.460 0.340 0.000 1.084 216 Y HN 0.244 nan 8.280 nan 0.000 0.530 217 D N 0.381 121.002 120.400 0.368 0.000 2.116 217 D HA -0.235 4.406 4.640 0.000 0.000 0.193 217 D C 2.219 178.707 176.300 0.313 0.000 0.998 217 D CA 2.097 56.351 54.000 0.422 0.000 0.836 217 D CB -0.007 40.994 40.800 0.335 0.000 0.951 217 D HN 0.248 nan 8.370 nan 0.000 0.449 218 S N -1.816 113.981 115.700 0.161 0.000 2.453 218 S HA -0.097 4.374 4.470 0.000 0.000 0.231 218 S C 1.952 176.525 174.600 -0.046 0.000 1.005 218 S CA 1.274 59.515 58.200 0.068 0.000 0.949 218 S CB -0.480 62.743 63.200 0.038 0.000 0.774 218 S HN 0.216 nan 8.310 nan 0.000 0.510 219 T N 1.022 115.496 114.554 -0.134 0.000 2.857 219 T HA 0.197 4.547 4.350 0.000 0.000 0.266 219 T C 0.930 175.296 174.700 -0.555 0.000 1.048 219 T CA 1.123 62.975 62.100 -0.413 0.000 1.139 219 T CB -0.351 68.132 68.868 -0.641 0.000 0.874 219 T HN 0.573 nan 8.240 nan 0.000 0.455 220 F N -1.049 118.822 119.950 -0.132 0.000 2.717 220 F HA 0.355 4.882 4.527 0.000 0.000 0.295 220 F C 0.020 175.388 175.800 -0.719 0.000 1.117 220 F CA -0.550 57.185 58.000 -0.442 0.000 1.361 220 F CB 0.531 39.184 39.000 -0.578 0.000 1.112 220 F HN 0.073 nan 8.300 nan 0.000 0.594 221 Y N -0.018 120.295 120.300 0.021 0.000 2.524 221 Y HA 0.538 5.088 4.550 0.000 0.000 0.347 221 Y C -0.935 174.802 175.900 -0.271 0.000 1.005 221 Y CA -1.561 56.438 58.100 -0.169 0.000 1.025 221 Y CB 1.810 40.080 38.460 -0.317 0.000 1.275 221 Y HN -0.334 nan 8.280 nan 0.000 0.460 222 L N 3.895 125.027 121.223 -0.153 0.000 2.296 222 L HA 0.475 4.815 4.340 0.000 0.000 0.286 222 L C -1.014 175.664 176.870 -0.319 0.000 1.023 222 L CA -0.519 54.208 54.840 -0.188 0.000 0.812 222 L CB 0.435 42.406 42.059 -0.146 0.000 1.223 222 L HN 0.574 nan 8.230 nan 0.000 0.421 223 H N 5.376 124.425 119.070 -0.034 0.000 2.787 223 H HA 0.236 4.792 4.556 0.000 0.000 0.275 223 H C 0.765 175.969 175.328 -0.206 0.000 1.183 223 H CA -0.129 55.803 56.048 -0.193 0.000 1.290 223 H CB 0.987 30.517 29.762 -0.386 0.000 1.438 223 H HN 0.705 nan 8.280 nan 0.000 0.487 224 R N 2.522 122.943 120.500 -0.131 0.000 2.105 224 R HA -0.139 4.201 4.340 0.000 0.000 0.239 224 R C 1.122 177.437 176.300 0.024 0.000 1.135 224 R CA 1.863 57.854 56.100 -0.182 0.000 0.967 224 R CB 0.161 30.230 30.300 -0.385 0.000 0.861 224 R HN 0.586 nan 8.270 nan 0.000 0.442 225 D N -1.014 119.389 120.400 0.005 0.000 2.351 225 D HA -0.190 4.450 4.640 0.000 0.000 0.216 225 D C 0.699 177.088 176.300 0.148 0.000 0.968 225 D CA 1.280 55.359 54.000 0.131 0.000 0.899 225 D CB -0.498 40.310 40.800 0.014 0.000 0.907 225 D HN 0.602 nan 8.370 nan 0.000 0.514 226 H N -0.261 118.891 119.070 0.137 0.000 2.551 226 H HA 0.194 4.750 4.556 0.000 0.000 0.271 226 H C 0.945 176.345 175.328 0.120 0.000 0.984 226 H CA -0.366 55.736 56.048 0.090 0.000 1.164 226 H CB 0.933 30.747 29.762 0.088 0.000 1.437 226 H HN 0.062 nan 8.280 nan 0.000 0.550 227 V N -0.291 119.798 119.914 0.292 0.000 3.264 227 V HA 0.092 4.212 4.120 0.000 0.000 0.304 227 V C 0.610 176.914 176.094 0.350 0.000 1.086 227 V CA -1.078 61.411 62.300 0.314 0.000 1.090 227 V CB 1.194 33.194 31.823 0.295 0.000 1.112 227 V HN 0.190 nan 8.190 nan 0.000 0.472 228 N N 1.695 120.611 118.700 0.361 0.000 2.415 228 N HA 0.169 4.910 4.740 0.000 0.000 0.250 228 N C 0.336 176.151 175.510 0.508 0.000 1.127 228 N CA -0.105 53.130 53.050 0.309 0.000 0.945 228 N CB 0.011 38.625 38.487 0.212 0.000 1.196 228 N HN 0.765 nan 8.380 nan 0.000 0.499 229 Y N 1.974 122.404 120.300 0.216 0.000 2.256 229 Y HA -0.135 4.415 4.550 0.000 0.000 0.288 229 Y C 1.684 177.657 175.900 0.122 0.000 1.155 229 Y CA 0.957 59.142 58.100 0.142 0.000 1.203 229 Y CB -0.177 38.286 38.460 0.005 0.000 0.980 229 Y HN 0.636 nan 8.280 nan 0.000 0.530 230 E N -0.124 120.233 120.200 0.261 0.000 2.338 230 E HA -0.173 4.177 4.350 0.000 0.000 0.197 230 E C 1.544 178.202 176.600 0.097 0.000 1.007 230 E CA 0.742 57.223 56.400 0.135 0.000 0.849 230 E CB -0.137 29.616 29.700 0.089 0.000 0.774 230 E HN 0.613 nan 8.360 nan 0.000 0.506 231 E N -0.350 119.930 120.200 0.134 0.000 2.482 231 E HA -0.057 4.293 4.350 0.000 0.000 0.196 231 E C -0.446 175.996 176.600 -0.264 0.000 1.047 231 E CA 0.391 56.748 56.400 -0.071 0.000 0.869 231 E CB 0.228 29.838 29.700 -0.150 0.000 0.836 231 E HN 0.210 nan 8.360 nan 0.000 0.520 232 Y N -0.142 120.172 120.300 0.024 0.000 2.429 232 Y HA 0.455 5.005 4.550 0.000 0.000 0.342 232 Y C 0.838 176.687 175.900 -0.085 0.000 1.004 232 Y CA -0.980 57.118 58.100 -0.004 0.000 1.075 232 Y CB 1.692 40.161 38.460 0.015 0.000 1.214 232 Y HN -0.187 nan 8.280 nan 0.000 0.455 233 G N 0.816 109.666 108.800 0.083 0.000 2.507 233 G HA2 0.310 4.271 3.960 0.000 0.000 0.271 233 G HA3 0.310 4.271 3.960 0.000 0.000 0.271 233 G C 0.694 175.599 174.900 0.008 0.000 1.189 233 G CA -0.543 44.573 45.100 0.026 0.000 0.859 233 G HN 0.633 nan 8.290 nan 0.000 0.542 234 V N 0.782 120.678 119.914 -0.029 0.000 2.469 234 V HA -0.137 3.983 4.120 0.000 0.000 0.251 234 V C 2.119 178.228 176.094 0.026 0.000 1.064 234 V CA 2.174 64.449 62.300 -0.041 0.000 1.066 234 V CB -0.213 31.590 31.823 -0.033 0.000 0.667 234 V HN 0.675 nan 8.190 nan 0.000 0.461 235 D N -0.207 120.219 120.400 0.043 0.000 2.339 235 D HA 0.057 4.697 4.640 0.000 0.000 0.217 235 D C 1.058 177.413 176.300 0.091 0.000 1.050 235 D CA 0.277 54.310 54.000 0.055 0.000 0.856 235 D CB -0.064 40.752 40.800 0.028 0.000 0.922 235 D HN 0.577 nan 8.370 nan 0.000 0.518 236 S N -0.156 115.635 115.700 0.151 0.000 2.568 236 S HA -0.028 4.443 4.470 0.000 0.000 0.282 236 S C 1.444 176.187 174.600 0.238 0.000 1.338 236 S CA -0.655 57.674 58.200 0.215 0.000 1.045 236 S CB 1.360 64.789 63.200 0.381 0.000 0.873 236 S HN 0.117 nan 8.310 nan 0.000 0.516 237 L N 2.550 123.902 121.223 0.215 0.000 2.042 237 L HA -0.059 4.281 4.340 0.000 0.000 0.210 237 L C 2.162 179.230 176.870 0.330 0.000 1.076 237 L CA 1.771 56.769 54.840 0.263 0.000 0.749 237 L CB -1.035 41.181 42.059 0.261 0.000 0.893 237 L HN 0.829 nan 8.230 nan 0.000 0.432 238 L N -0.964 120.390 121.223 0.219 0.000 2.081 238 L HA -0.208 4.132 4.340 0.000 0.000 0.212 238 L C 1.915 178.651 176.870 -0.223 0.000 1.080 238 L CA 1.908 56.711 54.840 -0.062 0.000 0.754 238 L CB -0.803 41.092 42.059 -0.273 0.000 0.893 238 L HN 0.276 nan 8.230 nan 0.000 0.433 239 F N -1.026 118.934 119.950 0.016 0.000 2.797 239 F HA 0.073 4.601 4.527 0.000 0.000 0.302 239 F C 2.154 177.976 175.800 0.036 0.000 1.130 239 F CA 0.622 58.600 58.000 -0.036 0.000 1.387 239 F CB -0.425 38.502 39.000 -0.122 0.000 1.107 239 F HN 0.258 nan 8.300 nan 0.000 0.577 240 S N -2.367 113.453 115.700 0.200 0.000 2.540 240 S HA 0.115 4.586 4.470 0.000 0.000 0.218 240 S C 0.191 174.859 174.600 0.113 0.000 0.977 240 S CA -0.347 57.941 58.200 0.147 0.000 0.918 240 S CB -0.787 62.487 63.200 0.123 0.000 0.806 240 S HN 0.126 nan 8.310 nan 0.000 0.496 241 Y N 3.572 123.852 120.300 -0.034 0.000 2.578 241 Y HA 0.221 4.772 4.550 0.000 0.000 0.339 241 Y C -0.954 174.787 175.900 -0.265 0.000 1.231 241 Y CA -1.390 56.591 58.100 -0.198 0.000 1.461 241 Y CB 0.342 38.695 38.460 -0.179 0.000 1.323 241 Y HN 0.107 nan 8.280 nan 0.000 0.590 242 P HA -0.065 nan 4.420 nan 0.000 0.222 242 P C -0.447 176.789 177.300 -0.106 0.000 1.153 242 P CA 1.346 64.314 63.100 -0.221 0.000 0.798 242 P CB 0.777 32.283 31.700 -0.323 0.000 0.796 243 E N -0.663 119.483 120.200 -0.089 0.000 2.393 243 E HA 0.142 4.492 4.350 0.000 0.000 0.273 243 E C 0.128 176.691 176.600 -0.061 0.000 0.918 243 E CA -0.618 55.748 56.400 -0.055 0.000 0.773 243 E CB 1.233 30.907 29.700 -0.044 0.000 1.275 243 E HN -0.212 nan 8.360 nan 0.000 0.451 244 D N 0.399 120.766 120.400 -0.056 0.000 2.144 244 D HA -0.096 4.545 4.640 0.000 0.000 0.200 244 D C 0.657 176.915 176.300 -0.070 0.000 0.978 244 D CA 1.155 55.108 54.000 -0.078 0.000 0.833 244 D CB 0.162 40.937 40.800 -0.042 0.000 0.961 244 D HN 0.150 nan 8.370 nan 0.000 0.470 245 S N 0.240 115.926 115.700 -0.024 0.000 2.416 245 S HA 0.359 4.830 4.470 0.000 0.000 0.287 245 S C -0.181 174.418 174.600 -0.002 0.000 1.139 245 S CA -0.535 57.659 58.200 -0.011 0.000 1.058 245 S CB -0.296 62.909 63.200 0.010 0.000 0.967 245 S HN -0.012 nan 8.310 nan 0.000 0.495 246 I N 4.901 125.445 120.570 -0.042 0.000 2.406 246 I HA 0.296 4.466 4.170 0.000 0.000 0.290 246 I C 0.290 176.420 176.117 0.021 0.000 0.999 246 I CA -0.677 60.609 61.300 -0.023 0.000 1.124 246 I CB 1.777 39.667 38.000 -0.183 0.000 1.289 246 I HN 0.508 nan 8.210 nan 0.000 0.441 247 Q N 5.139 124.974 119.800 0.059 0.000 2.352 247 Q HA 0.167 4.507 4.340 0.000 0.000 0.260 247 Q C 0.414 176.387 176.000 -0.044 0.000 0.976 247 Q CA 0.029 55.806 55.803 -0.042 0.000 0.881 247 Q CB 1.518 30.225 28.738 -0.051 0.000 1.235 247 Q HN 0.508 nan 8.270 nan 0.000 0.419 248 K N 0.477 120.810 120.400 -0.110 0.000 2.356 248 K HA 0.138 4.458 4.320 0.000 0.000 0.195 248 K C -0.319 176.246 176.600 -0.059 0.000 1.037 248 K CA 0.320 56.549 56.287 -0.096 0.000 1.014 248 K CB 0.840 33.253 32.500 -0.144 0.000 0.815 248 K HN 0.263 nan 8.250 nan 0.000 0.507 249 V N 1.106 120.998 119.914 -0.037 0.000 2.623 249 V HA 0.371 4.491 4.120 0.000 0.000 0.304 249 V C -0.940 175.140 176.094 -0.024 0.000 1.054 249 V CA -1.333 60.975 62.300 0.014 0.000 0.882 249 V CB 1.602 33.494 31.823 0.115 0.000 1.002 249 V HN 0.073 nan 8.190 nan 0.000 0.424 250 A N 5.183 127.996 122.820 -0.011 0.000 2.347 250 A HA 0.664 4.985 4.320 0.000 0.000 0.287 250 A C 0.190 177.656 177.584 -0.197 0.000 1.199 250 A CA -0.238 51.724 52.037 -0.125 0.000 0.851 250 A CB 0.054 19.069 19.000 0.025 0.000 1.118 250 A HN 0.782 nan 8.150 nan 0.000 0.525 251 R N 2.428 122.703 120.500 -0.376 0.000 2.371 251 R HA 0.330 4.671 4.340 0.000 0.000 0.312 251 R C -1.788 174.279 176.300 -0.389 0.000 0.980 251 R CA -0.192 55.748 56.100 -0.267 0.000 0.867 251 R CB 1.114 31.258 30.300 -0.261 0.000 1.163 251 R HN 0.775 nan 8.270 nan 0.000 0.492 252 Y N 2.017 122.308 120.300 -0.015 0.000 2.491 252 Y HA 0.252 4.802 4.550 0.000 0.000 0.334 252 Y C 0.288 176.130 175.900 -0.097 0.000 0.969 252 Y CA -0.503 57.567 58.100 -0.050 0.000 1.241 252 Y CB 1.115 39.554 38.460 -0.035 0.000 1.105 252 Y HN 0.340 nan 8.280 nan 0.000 0.503 253 E N 2.274 122.448 120.200 -0.044 0.000 2.235 253 E HA 0.551 4.901 4.350 0.000 0.000 0.265 253 E C -0.363 176.054 176.600 -0.305 0.000 0.940 253 E CA -1.242 55.084 56.400 -0.123 0.000 0.819 253 E CB 1.369 31.014 29.700 -0.092 0.000 1.206 253 E HN 0.478 nan 8.360 nan 0.000 0.409 254 R N -0.892 119.312 120.500 -0.494 0.000 3.422 254 R HA -0.145 4.195 4.340 0.000 0.000 0.267 254 R C -0.702 175.177 176.300 -0.701 0.000 1.074 254 R CA 0.041 55.493 56.100 -1.079 0.000 0.718 254 R CB -2.413 27.182 30.300 -1.174 0.000 1.157 254 R HN 0.197 nan 8.270 nan 0.000 0.440 255 V N 0.684 120.219 119.914 -0.632 0.000 2.567 255 V HA 0.300 4.421 4.120 0.000 0.000 0.289 255 V C 0.641 176.352 176.094 -0.637 0.000 1.049 255 V CA -0.259 61.569 62.300 -0.787 0.000 0.969 255 V CB 1.829 32.841 31.823 -1.353 0.000 0.995 255 V HN 0.225 nan 8.190 nan 0.000 0.471 256 Q N 1.474 121.087 119.800 -0.312 0.000 2.456 256 Q HA 0.561 4.901 4.340 0.000 0.000 0.283 256 Q C -1.408 174.589 176.000 -0.005 0.000 1.084 256 Q CA -0.792 55.023 55.803 0.020 0.000 0.801 256 Q CB 2.729 31.557 28.738 0.149 0.000 1.434 256 Q HN 0.610 nan 8.270 nan 0.000 0.419 257 F N 1.248 121.304 119.950 0.178 0.000 2.518 257 F HA 0.228 4.755 4.527 0.000 0.000 0.359 257 F C 0.986 176.794 175.800 0.014 0.000 1.118 257 F CA -0.164 57.865 58.000 0.049 0.000 1.287 257 F CB 0.353 39.300 39.000 -0.087 0.000 1.132 257 F HN 0.539 nan 8.300 nan 0.000 0.587 258 A N 1.784 124.686 122.820 0.137 0.000 2.555 258 A HA 0.161 4.481 4.320 0.000 0.000 0.233 258 A C 1.287 178.928 177.584 0.094 0.000 1.060 258 A CA 0.255 52.341 52.037 0.083 0.000 0.759 258 A CB -0.177 18.857 19.000 0.057 0.000 0.995 258 A HN 0.951 nan 8.150 nan 0.000 0.506 259 S N 0.651 116.397 115.700 0.076 0.000 2.481 259 S HA -0.111 4.359 4.470 0.000 0.000 0.231 259 S C 1.453 176.085 174.600 0.053 0.000 0.996 259 S CA 1.074 59.316 58.200 0.070 0.000 0.942 259 S CB -0.489 62.751 63.200 0.066 0.000 0.768 259 S HN 1.439 nan 8.310 nan 0.000 0.520 260 S N 1.604 117.335 115.700 0.051 0.000 2.593 260 S HA 0.246 4.716 4.470 0.000 0.000 0.217 260 S C 0.673 175.302 174.600 0.048 0.000 0.966 260 S CA -0.546 57.680 58.200 0.044 0.000 0.914 260 S CB -1.076 62.149 63.200 0.041 0.000 0.776 260 S HN 0.753 nan 8.310 nan 0.000 0.523 261 I N 0.674 121.275 120.570 0.051 0.000 2.634 261 I HA 0.463 4.633 4.170 0.000 0.000 0.284 261 I C 0.161 176.309 176.117 0.051 0.000 1.124 261 I CA -0.502 60.831 61.300 0.055 0.000 1.417 261 I CB 0.938 38.944 38.000 0.010 0.000 1.396 261 I HN 0.065 nan 8.210 nan 0.000 0.571 262 S N 5.024 120.779 115.700 0.091 0.000 2.475 262 S HA 0.360 4.831 4.470 0.000 0.000 0.281 262 S C 0.771 175.453 174.600 0.136 0.000 1.198 262 S CA -0.356 57.891 58.200 0.078 0.000 1.063 262 S CB 1.406 64.641 63.200 0.059 0.000 0.972 262 S HN 0.845 nan 8.310 nan 0.000 0.486 263 V N 2.235 122.196 119.914 0.079 0.000 3.590 263 V HA 0.475 4.595 4.120 0.000 0.000 0.265 263 V C 0.384 176.494 176.094 0.027 0.000 1.239 263 V CA 0.331 62.700 62.300 0.116 0.000 1.117 263 V CB -0.788 31.037 31.823 0.004 0.000 0.818 263 V HN 0.682 nan 8.190 nan 0.000 0.451 264 K N 1.021 121.413 120.400 -0.014 0.000 2.318 264 K HA 0.565 4.885 4.320 0.000 0.000 0.249 264 K C -0.675 175.888 176.600 -0.061 0.000 0.942 264 K CA -0.799 55.452 56.287 -0.060 0.000 0.808 264 K CB 2.510 34.979 32.500 -0.053 0.000 1.189 264 K HN 0.208 nan 8.250 nan 0.000 0.428 265 K N 1.308 121.655 120.400 -0.089 0.000 2.138 265 K HA 0.115 4.435 4.320 0.000 0.000 0.251 265 K C -1.823 174.748 176.600 -0.048 0.000 1.015 265 K CA -1.703 54.541 56.287 -0.072 0.000 0.917 265 K CB 0.265 32.714 32.500 -0.086 0.000 1.021 265 K HN 0.186 nan 8.250 nan 0.000 0.485 266 P HA -0.221 nan 4.420 nan 0.000 0.217 266 P C 0.972 178.256 177.300 -0.027 0.000 1.148 266 P CA 1.387 64.472 63.100 -0.026 0.000 0.828 266 P CB 0.083 31.771 31.700 -0.020 0.000 0.783 267 S N -2.065 113.616 115.700 -0.032 0.000 2.555 267 S HA -0.119 4.351 4.470 0.000 0.000 0.230 267 S C 1.152 175.733 174.600 -0.033 0.000 0.978 267 S CA 0.480 58.662 58.200 -0.030 0.000 0.934 267 S CB -0.721 62.460 63.200 -0.031 0.000 0.766 267 S HN 0.057 nan 8.310 nan 0.000 0.533 268 Q N -1.068 118.708 119.800 -0.040 0.000 2.342 268 Q HA -0.151 4.189 4.340 0.000 0.000 0.196 268 Q C -0.549 175.416 176.000 -0.059 0.000 0.629 268 Q CA 1.175 56.952 55.803 -0.044 0.000 1.365 268 Q CB -1.557 27.161 28.738 -0.033 0.000 1.406 268 Q HN 0.725 nan 8.270 nan 0.000 0.840 269 Q N 1.284 121.044 119.800 -0.067 0.000 2.432 269 Q HA 0.132 4.472 4.340 0.000 0.000 0.264 269 Q C 0.444 176.360 176.000 -0.141 0.000 1.035 269 Q CA 0.070 55.819 55.803 -0.090 0.000 0.908 269 Q CB 0.317 29.008 28.738 -0.078 0.000 1.280 269 Q HN 0.165 nan 8.270 nan 0.000 0.455 270 N N 2.056 120.645 118.700 -0.186 0.000 2.492 270 N HA 0.029 4.769 4.740 0.000 0.000 0.262 270 N C -0.038 175.206 175.510 -0.443 0.000 1.202 270 N CA 0.265 53.163 53.050 -0.254 0.000 0.926 270 N CB 0.703 39.051 38.487 -0.233 0.000 1.078 270 N HN 0.194 nan 8.380 nan 0.000 0.454 271 K N 1.436 121.601 120.400 -0.392 0.000 2.319 271 K HA 0.071 4.392 4.320 0.000 0.000 0.265 271 K C -0.459 175.665 176.600 -0.792 0.000 1.000 271 K CA 0.067 56.000 56.287 -0.589 0.000 0.943 271 K CB 0.294 32.410 32.500 -0.640 0.000 0.950 271 K HN 0.511 nan 8.250 nan 0.000 0.485 272 H N 1.094 119.865 119.070 -0.498 0.000 2.476 272 H HA 0.277 4.833 4.556 0.000 0.000 0.328 272 H C -0.820 174.187 175.328 -0.536 0.000 1.073 272 H CA -0.461 55.372 56.048 -0.358 0.000 1.229 272 H CB 0.601 30.255 29.762 -0.180 0.000 1.432 272 H HN 0.304 nan 8.280 nan 0.000 0.477 273 F N 0.608 120.593 119.950 0.059 0.000 2.557 273 F HA 0.594 5.121 4.527 0.000 0.000 0.336 273 F C 0.453 176.290 175.800 0.062 0.000 1.058 273 F CA -0.779 57.252 58.000 0.053 0.000 0.988 273 F CB 2.025 41.007 39.000 -0.030 0.000 1.275 273 F HN 0.387 nan 8.300 nan 0.000 0.488 274 S N 1.048 116.942 115.700 0.324 0.000 2.543 274 S HA 0.627 5.097 4.470 0.000 0.000 0.271 274 S C -1.584 173.162 174.600 0.243 0.000 1.148 274 S CA -0.647 57.647 58.200 0.157 0.000 0.914 274 S CB 0.763 64.037 63.200 0.124 0.000 1.096 274 S HN 0.567 nan 8.310 nan 0.000 0.471 275 L N 5.399 126.637 121.223 0.025 0.000 2.289 275 L HA 0.571 4.911 4.340 0.000 0.000 0.285 275 L C 0.075 177.032 176.870 0.145 0.000 1.049 275 L CA -0.587 54.307 54.840 0.090 0.000 0.804 275 L CB 1.070 43.079 42.059 -0.082 0.000 1.195 275 L HN 0.663 nan 8.230 nan 0.000 0.428 276 H N 2.506 121.632 119.070 0.094 0.000 2.495 276 H HA 0.487 5.043 4.556 0.000 0.000 0.348 276 H C -1.015 174.364 175.328 0.085 0.000 1.113 276 H CA -0.796 55.324 56.048 0.119 0.000 1.195 276 H CB 2.674 32.483 29.762 0.079 0.000 1.521 276 H HN 0.230 nan 8.280 nan 0.000 0.509 277 V N 5.398 125.411 119.914 0.164 0.000 2.448 277 V HA 0.320 4.441 4.120 0.000 0.000 0.295 277 V C 0.078 176.195 176.094 0.039 0.000 1.025 277 V CA -0.547 61.777 62.300 0.040 0.000 0.859 277 V CB 1.514 33.285 31.823 -0.087 0.000 0.988 277 V HN 0.546 nan 8.190 nan 0.000 0.431 278 I N 5.448 126.021 120.570 0.004 0.000 2.436 278 I HA 0.433 4.603 4.170 0.000 0.000 0.289 278 I C -0.785 175.348 176.117 0.027 0.000 1.010 278 I CA -0.708 60.564 61.300 -0.047 0.000 1.098 278 I CB 1.947 39.799 38.000 -0.247 0.000 1.266 278 I HN 0.417 nan 8.210 nan 0.000 0.434 279 L N 6.302 127.500 121.223 -0.043 0.000 2.275 279 L HA 0.847 5.187 4.340 0.000 0.000 0.288 279 L C 0.069 176.776 176.870 -0.273 0.000 1.046 279 L CA 0.334 55.108 54.840 -0.110 0.000 0.805 279 L CB 1.142 43.090 42.059 -0.184 0.000 1.193 279 L HN 0.651 nan 8.230 nan 0.000 0.426 280 G N 3.278 111.780 108.800 -0.496 0.000 2.605 280 G HA2 0.777 4.737 3.960 0.000 0.000 0.296 280 G HA3 0.777 4.737 3.960 0.000 0.000 0.296 280 G C -1.785 172.709 174.900 -0.676 0.000 1.304 280 G CA -0.405 44.053 45.100 -1.069 0.000 0.941 280 G HN 0.912 nan 8.290 nan 0.000 0.475 281 A N 0.195 122.628 122.820 -0.644 0.000 2.288 281 A HA 0.678 4.999 4.320 0.000 0.000 0.320 281 A C -0.366 176.853 177.584 -0.608 0.000 1.217 281 A CA -0.484 51.165 52.037 -0.646 0.000 0.840 281 A CB 1.408 20.081 19.000 -0.546 0.000 1.179 281 A HN 0.884 nan 8.150 nan 0.000 0.504 282 V N 3.714 123.201 119.914 -0.712 0.000 2.432 282 V HA 0.472 4.592 4.120 0.000 0.000 0.275 282 V C 0.340 176.135 176.094 -0.499 0.000 1.043 282 V CA -0.087 61.836 62.300 -0.629 0.000 0.925 282 V CB 0.860 32.033 31.823 -1.083 0.000 0.985 282 V HN 0.965 nan 8.190 nan 0.000 0.466 283 V N 1.477 121.209 119.914 -0.304 0.000 3.001 283 V HA 0.704 4.824 4.120 0.000 0.000 0.314 283 V C -0.732 175.274 176.094 -0.146 0.000 1.099 283 V CA -0.998 61.171 62.300 -0.218 0.000 0.989 283 V CB 2.225 33.930 31.823 -0.196 0.000 1.040 283 V HN 0.724 nan 8.190 nan 0.000 0.434 284 D N 3.589 123.924 120.400 -0.109 0.000 2.316 284 D HA 0.489 5.129 4.640 0.000 0.000 0.245 284 D C -1.332 174.918 176.300 -0.084 0.000 1.171 284 D CA -1.969 51.986 54.000 -0.075 0.000 0.856 284 D CB 1.707 42.477 40.800 -0.049 0.000 1.090 284 D HN 0.560 nan 8.370 nan 0.000 0.476 285 P HA 0.097 nan 4.420 nan 0.000 0.249 285 P C 0.207 177.464 177.300 -0.073 0.000 1.241 285 P CA 0.127 63.166 63.100 -0.102 0.000 0.781 285 P CB -0.482 31.147 31.700 -0.119 0.000 1.088 295 I N -2.620 117.991 120.570 0.069 0.000 3.002 295 I HA 0.813 4.983 4.170 0.000 0.000 0.310 295 I C -2.648 173.517 176.117 0.080 0.000 1.087 295 I CA -3.215 58.125 61.300 0.068 0.000 1.017 295 I CB 1.618 39.652 38.000 0.056 0.000 1.226 295 I HN -0.196 nan 8.210 nan 0.000 0.443 296 P HA 0.242 nan 4.420 nan 0.000 0.267 296 P C -1.612 175.494 177.300 -0.324 0.000 1.205 296 P CA 0.445 63.354 63.100 -0.319 0.000 0.765 296 P CB 0.001 31.362 31.700 -0.565 0.000 0.828 297 Y N -0.653 119.365 120.300 -0.470 0.000 2.604 297 Y HA 0.583 5.133 4.550 0.000 0.000 0.331 297 Y C -1.605 174.247 175.900 -0.079 0.000 1.158 297 Y CA -1.275 56.707 58.100 -0.197 0.000 1.056 297 Y CB 1.003 39.415 38.460 -0.080 0.000 1.330 297 Y HN 0.125 nan 8.280 nan 0.000 0.457 298 D N 1.709 122.241 120.400 0.220 0.000 2.252 298 D HA 0.224 4.864 4.640 0.000 0.000 0.245 298 D C -1.024 175.435 176.300 0.265 0.000 1.009 298 D CA -0.665 53.393 54.000 0.098 0.000 0.870 298 D CB 2.373 43.258 40.800 0.141 0.000 1.251 298 D HN 0.762 nan 8.370 nan 0.000 0.460 299 E N 0.732 121.025 120.200 0.155 0.000 2.383 299 E HA 0.321 4.671 4.350 0.000 0.000 0.264 299 E C -1.197 175.468 176.600 0.108 0.000 1.050 299 E CA -0.521 55.985 56.400 0.176 0.000 0.896 299 E CB 0.723 30.498 29.700 0.124 0.000 0.982 299 E HN 0.134 nan 8.360 nan 0.000 0.424 300 L N 3.021 124.306 121.223 0.104 0.000 2.431 300 L HA 0.481 4.821 4.340 0.000 0.000 0.266 300 L C -1.168 175.740 176.870 0.064 0.000 0.978 300 L CA -0.431 54.455 54.840 0.077 0.000 0.822 300 L CB 1.722 43.848 42.059 0.113 0.000 1.310 300 L HN 0.571 nan 8.230 nan 0.000 0.409 301 A N 4.730 127.580 122.820 0.051 0.000 2.489 301 A HA 0.376 4.696 4.320 0.000 0.000 0.289 301 A C -0.089 177.532 177.584 0.062 0.000 1.216 301 A CA -0.088 51.976 52.037 0.046 0.000 0.883 301 A CB -0.822 18.198 19.000 0.033 0.000 1.110 301 A HN 0.698 nan 8.150 nan 0.000 0.523 302 L N 2.914 124.174 121.223 0.061 0.000 2.476 302 L HA 0.460 4.801 4.340 0.000 0.000 0.255 302 L C 1.817 178.725 176.870 0.063 0.000 1.218 302 L CA 1.325 56.212 54.840 0.078 0.000 0.819 302 L CB 0.311 42.405 42.059 0.060 0.000 1.119 302 L HN 0.759 nan 8.230 nan 0.000 0.485 303 K N 1.333 121.775 120.400 0.070 0.000 1.985 303 K HA -0.177 4.143 4.320 0.000 0.000 0.210 303 K C 1.288 177.905 176.600 0.029 0.000 1.047 303 K CA 1.721 58.033 56.287 0.041 0.000 0.932 303 K CB -1.622 30.899 32.500 0.034 0.000 0.716 303 K HN 0.910 nan 8.250 nan 0.000 0.439 304 N N -0.517 118.201 118.700 0.031 0.000 2.573 304 N HA 0.096 4.836 4.740 0.000 0.000 0.187 304 N C 1.357 176.879 175.510 0.019 0.000 1.107 304 N CA 1.544 54.607 53.050 0.022 0.000 0.918 304 N CB 0.062 38.562 38.487 0.021 0.000 0.966 304 N HN 0.907 nan 8.380 nan 0.000 0.448 305 G N -0.953 107.860 108.800 0.023 0.000 2.238 305 G HA2 -0.284 3.677 3.960 0.000 0.000 0.217 305 G HA3 -0.284 3.677 3.960 0.000 0.000 0.217 305 G C 0.222 175.134 174.900 0.019 0.000 0.996 305 G CA 0.340 45.452 45.100 0.019 0.000 0.632 305 G HN 0.878 nan 8.290 nan 0.000 0.503 306 S N 0.177 115.888 115.700 0.018 0.000 2.617 306 S HA 0.637 5.108 4.470 0.000 0.000 0.259 306 S C 0.529 175.140 174.600 0.019 0.000 1.301 306 S CA 0.957 59.166 58.200 0.015 0.000 0.984 306 S CB 1.080 64.285 63.200 0.009 0.000 0.954 306 S HN 1.700 nan 8.310 nan 0.000 0.572 307 K N 0.337 120.746 120.400 0.015 0.000 2.349 307 K HA 0.545 4.865 4.320 0.000 0.000 0.289 307 K C 0.397 177.005 176.600 0.013 0.000 1.064 307 K CA -0.204 56.095 56.287 0.020 0.000 0.947 307 K CB -0.364 32.147 32.500 0.019 0.000 1.007 307 K HN 1.059 nan 8.250 nan 0.000 0.478 308 G N 1.019 109.834 108.800 0.026 0.000 2.509 308 G HA2 0.695 4.655 3.960 0.000 0.000 0.328 308 G HA3 0.695 4.655 3.960 0.000 0.000 0.328 308 G C -0.500 174.419 174.900 0.032 0.000 1.194 308 G CA -0.731 44.376 45.100 0.011 0.000 0.967 308 G HN 0.495 nan 8.290 nan 0.000 0.488 309 M N 0.887 120.485 119.600 -0.004 0.000 2.197 309 M HA 0.283 4.764 4.480 0.000 0.000 0.301 309 M C -1.567 174.773 176.300 0.068 0.000 0.987 309 M CA -0.974 54.350 55.300 0.040 0.000 0.921 309 M CB 1.634 34.148 32.600 -0.143 0.000 1.569 309 M HN 0.476 nan 8.290 nan 0.000 0.431 310 F N 4.466 124.441 119.950 0.043 0.000 2.377 310 F HA 0.470 4.998 4.527 0.000 0.000 0.360 310 F C -0.523 175.355 175.800 0.131 0.000 1.147 310 F CA -0.507 57.505 58.000 0.019 0.000 1.170 310 F CB 0.420 39.448 39.000 0.047 0.000 1.339 310 F HN 0.292 nan 8.300 nan 0.000 0.552 311 V N 6.893 126.687 119.914 -0.200 0.000 2.432 311 V HA 0.024 4.144 4.120 0.000 0.000 0.271 311 V C -0.197 175.789 176.094 -0.180 0.000 1.046 311 V CA -0.592 61.653 62.300 -0.091 0.000 0.945 311 V CB -0.081 31.665 31.823 -0.128 0.000 0.992 311 V HN 0.394 nan 8.190 nan 0.000 0.471 312 Y N 5.266 125.379 120.300 -0.312 0.000 2.526 312 Y HA 0.183 4.733 4.550 0.000 0.000 0.330 312 Y C 0.973 176.766 175.900 -0.178 0.000 1.156 312 Y CA -0.361 57.511 58.100 -0.379 0.000 1.419 312 Y CB 0.360 38.369 38.460 -0.752 0.000 1.250 312 Y HN 0.485 nan 8.280 nan 0.000 0.540 313 L N 0.693 121.934 121.223 0.031 0.000 2.526 313 L HA 0.269 4.609 4.340 0.000 0.000 0.210 313 L C 0.339 177.367 176.870 0.262 0.000 1.048 313 L CA 0.232 55.150 54.840 0.131 0.000 0.852 313 L CB 0.439 42.508 42.059 0.018 0.000 1.128 313 L HN 0.502 nan 8.230 nan 0.000 0.482 314 Q N 0.071 120.011 119.800 0.233 0.000 2.472 314 Q HA 0.333 4.673 4.340 0.000 0.000 0.281 314 Q C -1.722 174.411 176.000 0.221 0.000 0.997 314 Q CA -0.482 55.459 55.803 0.231 0.000 0.828 314 Q CB 3.051 31.839 28.738 0.084 0.000 1.443 314 Q HN 0.082 nan 8.270 nan 0.000 0.390 315 E N 3.276 123.622 120.200 0.243 0.000 2.308 315 E HA 0.524 4.875 4.350 0.000 0.000 0.275 315 E C -1.545 175.134 176.600 0.132 0.000 0.890 315 E CA -0.372 56.158 56.400 0.217 0.000 0.754 315 E CB 1.729 31.669 29.700 0.400 0.000 1.207 315 E HN 0.604 nan 8.360 nan 0.000 0.426 316 M N 3.020 122.679 119.600 0.099 0.000 2.716 316 M HA 0.515 4.995 4.480 0.000 0.000 0.307 316 M C -0.820 175.517 176.300 0.061 0.000 1.223 316 M CA -0.848 54.502 55.300 0.084 0.000 0.871 316 M CB 2.431 35.088 32.600 0.095 0.000 1.739 316 M HN 0.496 nan 8.290 nan 0.000 0.475 317 K N -0.502 119.885 120.400 -0.020 0.000 2.533 317 K HA 0.666 4.987 4.320 0.000 0.000 0.272 317 K C -0.925 175.438 176.600 -0.395 0.000 0.985 317 K CA -0.867 55.242 56.287 -0.297 0.000 0.876 317 K CB 1.713 33.724 32.500 -0.815 0.000 1.452 317 K HN 0.704 nan 8.250 nan 0.000 0.439 318 T N -0.835 113.320 114.554 -0.665 0.000 2.849 318 T HA 0.421 4.771 4.350 0.000 0.000 0.284 318 T C -2.055 172.381 174.700 -0.440 0.000 1.004 318 T CA -1.471 60.155 62.100 -0.790 0.000 1.021 318 T CB 0.699 69.015 68.868 -0.919 0.000 1.013 318 T HN 0.471 nan 8.240 nan 0.000 0.527 319 P HA 0.244 nan 4.420 nan 0.000 0.272 319 P C -2.657 174.550 177.300 -0.156 0.000 1.254 319 P CA -1.450 61.527 63.100 -0.205 0.000 0.795 319 P CB -1.243 30.378 31.700 -0.132 0.000 1.022 320 P HA 0.094 nan 4.420 nan 0.000 0.264 320 P C -0.616 176.733 177.300 0.083 0.000 1.183 320 P CA 0.875 63.972 63.100 -0.005 0.000 0.763 320 P CB 0.117 31.759 31.700 -0.097 0.000 0.807 321 L N 3.650 124.953 121.223 0.134 0.000 2.346 321 L HA 0.506 4.847 4.340 0.000 0.000 0.276 321 L C 0.001 177.022 176.870 0.252 0.000 1.006 321 L CA -1.079 53.879 54.840 0.196 0.000 0.817 321 L CB 1.409 43.550 42.059 0.136 0.000 1.272 321 L HN 0.160 nan 8.230 nan 0.000 0.421 322 I N 3.973 124.678 120.570 0.225 0.000 2.385 322 I HA 0.382 4.552 4.170 0.000 0.000 0.294 322 I C -0.031 176.135 176.117 0.080 0.000 0.988 322 I CA -0.486 60.886 61.300 0.121 0.000 1.265 322 I CB 1.623 39.653 38.000 0.050 0.000 1.388 322 I HN 0.332 nan 8.210 nan 0.000 0.480 323 I N 6.027 126.594 120.570 -0.004 0.000 2.406 323 I HA 0.367 4.537 4.170 0.000 0.000 0.290 323 I C 0.393 176.360 176.117 -0.250 0.000 0.999 323 I CA -0.651 60.532 61.300 -0.194 0.000 1.124 323 I CB 1.344 39.072 38.000 -0.453 0.000 1.289 323 I HN 0.380 nan 8.210 nan 0.000 0.441 324 R N 3.660 123.894 120.500 -0.442 0.000 2.254 324 R HA 0.521 4.861 4.340 0.000 0.000 0.318 324 R C 0.535 176.582 176.300 -0.422 0.000 1.031 324 R CA -0.368 55.394 56.100 -0.563 0.000 0.905 324 R CB 1.709 31.331 30.300 -1.130 0.000 1.050 324 R HN 0.826 nan 8.270 nan 0.000 0.456 325 G N 1.069 109.728 108.800 -0.234 0.000 2.510 325 G HA2 0.072 4.032 3.960 0.000 0.000 0.280 325 G HA3 0.072 4.032 3.960 0.000 0.000 0.280 325 G C 0.435 175.337 174.900 0.002 0.000 1.386 325 G CA -0.579 44.465 45.100 -0.094 0.000 1.047 325 G HN 0.545 nan 8.290 nan 0.000 0.527 326 R N -0.353 120.193 120.500 0.076 0.000 2.313 326 R HA 0.124 4.464 4.340 0.000 0.000 0.199 326 R C 1.331 177.743 176.300 0.187 0.000 0.958 326 R CA 0.046 56.251 56.100 0.175 0.000 1.047 326 R CB -0.003 30.358 30.300 0.102 0.000 0.955 326 R HN 0.338 nan 8.270 nan 0.000 0.481 327 S N 1.479 117.250 115.700 0.117 0.000 2.558 327 S HA 0.032 4.502 4.470 0.000 0.000 0.288 327 S C -1.477 173.236 174.600 0.189 0.000 1.318 327 S CA -1.302 56.958 58.200 0.101 0.000 1.056 327 S CB 0.815 64.038 63.200 0.038 0.000 0.853 327 S HN -0.045 nan 8.310 nan 0.000 0.505 328 P HA -0.077 nan 4.420 nan 0.000 0.218 328 P C 1.444 178.855 177.300 0.186 0.000 1.149 328 P CA 1.254 64.460 63.100 0.177 0.000 0.817 328 P CB -0.156 31.597 31.700 0.088 0.000 0.785 329 S N -1.728 114.036 115.700 0.107 0.000 2.555 329 S HA -0.032 4.438 4.470 0.000 0.000 0.230 329 S C 1.544 176.168 174.600 0.039 0.000 0.978 329 S CA 0.552 58.791 58.200 0.067 0.000 0.934 329 S CB -1.107 62.111 63.200 0.030 0.000 0.766 329 S HN 0.051 nan 8.310 nan 0.000 0.533 330 N N 0.453 119.167 118.700 0.024 0.000 2.398 330 N HA 0.188 4.929 4.740 0.000 0.000 0.188 330 N C -1.020 174.345 175.510 -0.241 0.000 1.122 330 N CA 0.345 53.309 53.050 -0.142 0.000 0.866 330 N CB 0.015 38.314 38.487 -0.312 0.000 0.970 330 N HN 0.548 nan 8.380 nan 0.000 0.462 331 Y N -1.009 119.369 120.300 0.130 0.000 2.462 331 Y HA 0.476 5.026 4.550 0.000 0.000 0.346 331 Y C 0.944 176.882 175.900 0.064 0.000 0.976 331 Y CA -1.019 57.143 58.100 0.104 0.000 1.044 331 Y CB 1.590 40.096 38.460 0.077 0.000 1.230 331 Y HN -0.161 nan 8.280 nan 0.000 0.455 332 A N 0.617 123.558 122.820 0.203 0.000 2.125 332 A HA -0.153 4.167 4.320 0.000 0.000 0.219 332 A C 2.077 179.722 177.584 0.101 0.000 1.156 332 A CA 1.776 53.886 52.037 0.122 0.000 0.671 332 A CB -0.878 18.180 19.000 0.098 0.000 0.794 332 A HN 0.808 nan 8.150 nan 0.000 0.459 333 S N 0.771 116.542 115.700 0.119 0.000 2.399 333 S HA -0.200 4.270 4.470 0.000 0.000 0.231 333 S C 2.011 176.648 174.600 0.061 0.000 1.022 333 S CA 1.670 59.912 58.200 0.069 0.000 0.983 333 S CB -0.981 62.244 63.200 0.042 0.000 0.803 333 S HN 0.963 nan 8.310 nan 0.000 0.480 334 S N 0.762 116.514 115.700 0.086 0.000 2.447 334 S HA 0.000 4.471 4.470 0.000 0.000 0.233 334 S C 1.012 175.640 174.600 0.047 0.000 1.006 334 S CA 0.167 58.406 58.200 0.065 0.000 0.957 334 S CB -0.373 62.875 63.200 0.080 0.000 0.773 334 S HN 0.510 nan 8.310 nan 0.000 0.507 335 Q N 0.000 119.829 119.800 0.048 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