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 3dd5_1_H DATA FIRST_RESID 32 DATA SEQUENCE SSTRNELETG SSSAcPKVIY IFARASTEPG NMGISAGPIV ADALERIYGA DATA SEQUENCE NDVWVQGVGG PYLADLASNF LPDGTSSAAI NEARRLFTLA NTKcPNAAIV DATA SEQUENCE SGGYSQGTAV MAGSISGLST TIKNQIKGVV LFGYTKNLQN LGRIPNFETS DATA SEQUENCE KTEVYcDIAD AVcYGTLFIL PAHFLYQTDA AVAAPRFLQA RIG 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 32 S HA 0.000 nan 4.470 nan 0.000 0.327 32 S C 0.000 174.593 174.600 -0.011 0.000 1.055 32 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 32 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 33 S N 1.804 117.498 115.700 -0.009 0.000 2.453 33 S HA 0.180 4.753 4.470 0.173 0.000 0.231 33 S C 0.406 175.010 174.600 0.006 0.000 1.005 33 S CA 1.247 59.446 58.200 -0.002 0.000 0.949 33 S CB -0.023 63.175 63.200 -0.003 0.000 0.774 33 S HN 0.742 nan 8.310 nan 0.000 0.510 34 T N 3.317 117.870 114.554 -0.002 0.000 2.815 34 T HA 0.450 4.904 4.350 0.173 0.000 0.289 34 T C -0.660 174.033 174.700 -0.011 0.000 1.000 34 T CA -0.677 61.421 62.100 -0.004 0.000 0.958 34 T CB 0.943 69.804 68.868 -0.011 0.000 0.944 34 T HN -0.050 nan 8.240 nan 0.000 0.442 35 R N 3.129 123.622 120.500 -0.012 0.000 2.480 35 R HA 0.453 4.897 4.340 0.173 0.000 0.306 35 R C -0.239 176.035 176.300 -0.044 0.000 0.958 35 R CA -0.707 55.379 56.100 -0.024 0.000 0.861 35 R CB 1.075 31.369 30.300 -0.009 0.000 1.171 35 R HN 0.497 nan 8.270 nan 0.000 0.445 36 N N 1.505 120.164 118.700 -0.069 0.000 2.451 36 N HA 0.058 4.902 4.740 0.173 0.000 0.271 36 N C 0.175 175.589 175.510 -0.159 0.000 1.410 36 N CA -0.026 52.967 53.050 -0.094 0.000 0.884 36 N CB 0.990 39.429 38.487 -0.080 0.000 1.332 36 N HN 0.549 nan 8.380 nan 0.000 0.498 37 E N 0.240 120.332 120.200 -0.180 0.000 2.265 37 E HA -0.142 4.312 4.350 0.173 0.000 0.196 37 E C 1.645 177.869 176.600 -0.626 0.000 0.996 37 E CA 0.792 56.975 56.400 -0.361 0.000 0.832 37 E CB 0.290 29.827 29.700 -0.272 0.000 0.756 37 E HN 0.175 nan 8.360 nan 0.000 0.491 38 L N 0.882 121.919 121.223 -0.310 0.000 2.162 38 L HA -0.052 4.392 4.340 0.173 0.000 0.205 38 L C 1.966 178.710 176.870 -0.210 0.000 1.086 38 L CA 1.502 56.221 54.840 -0.203 0.000 0.778 38 L CB -0.053 42.052 42.059 0.077 0.000 0.928 38 L HN -0.126 nan 8.230 nan 0.000 0.446 39 E N -0.132 119.969 120.200 -0.165 0.000 2.097 39 E HA -0.212 4.242 4.350 0.173 0.000 0.196 39 E C 2.041 178.549 176.600 -0.153 0.000 1.000 39 E CA 2.061 58.387 56.400 -0.123 0.000 0.804 39 E CB -0.286 29.355 29.700 -0.099 0.000 0.740 39 E HN 0.732 nan 8.360 nan 0.000 0.454 40 T N -3.460 110.953 114.554 -0.234 0.000 2.969 40 T HA 0.268 4.722 4.350 0.173 0.000 0.250 40 T C 1.122 175.652 174.700 -0.284 0.000 1.021 40 T CA 0.322 62.296 62.100 -0.210 0.000 1.003 40 T CB 0.143 68.909 68.868 -0.171 0.000 1.040 40 T HN 0.093 nan 8.240 nan 0.000 0.492 41 G N 1.531 110.001 108.800 -0.549 0.000 2.716 41 G HA2 0.407 4.471 3.960 0.173 0.000 0.251 41 G HA3 0.407 4.471 3.960 0.173 0.000 0.251 41 G C -0.242 174.506 174.900 -0.252 0.000 1.224 41 G CA -0.045 44.644 45.100 -0.686 0.000 0.891 41 G HN 0.551 nan 8.290 nan 0.000 0.561 42 S N -2.059 113.683 115.700 0.070 0.000 2.621 42 S HA 0.420 4.993 4.470 0.173 0.000 0.302 42 S C 1.452 176.252 174.600 0.332 0.000 1.093 42 S CA 0.331 58.637 58.200 0.176 0.000 1.017 42 S CB 1.698 64.972 63.200 0.124 0.000 1.077 42 S HN 1.187 nan 8.310 nan 0.000 0.517 43 S N 1.472 117.292 115.700 0.201 0.000 2.562 43 S HA 0.009 4.583 4.470 0.173 0.000 0.221 43 S C 1.052 175.713 174.600 0.103 0.000 0.975 43 S CA 0.657 58.953 58.200 0.160 0.000 0.918 43 S CB -0.554 62.709 63.200 0.105 0.000 0.772 43 S HN 1.009 nan 8.310 nan 0.000 0.531 44 S N 0.279 116.040 115.700 0.102 0.000 2.537 44 S HA 0.728 5.302 4.470 0.173 0.000 0.246 44 S C 0.256 174.906 174.600 0.085 0.000 1.036 44 S CA -0.164 58.078 58.200 0.070 0.000 1.041 44 S CB 0.391 63.621 63.200 0.051 0.000 0.799 44 S HN 0.747 nan 8.310 nan 0.000 0.456 45 A N 0.534 123.436 122.820 0.137 0.000 3.365 45 A HA 0.518 4.942 4.320 0.173 0.000 0.258 45 A C -0.028 177.614 177.584 0.096 0.000 0.964 45 A CA -0.521 51.606 52.037 0.149 0.000 0.988 45 A CB -0.654 18.481 19.000 0.224 0.000 1.193 45 A HN 0.532 nan 8.150 nan 0.000 0.508 46 c N 3.203 121.751 118.600 -0.087 0.000 2.585 46 c HA 0.516 5.190 4.570 0.173 0.000 0.406 46 c C -1.370 172.456 174.090 -0.440 0.000 1.312 46 c CA -0.639 55.465 56.329 -0.375 0.000 1.924 46 c CB 0.174 42.522 42.510 -0.271 0.000 2.578 46 c HN 0.668 nan 8.230 nan 0.000 0.580 47 P HA 0.144 nan 4.420 nan 0.000 0.274 47 P C 0.288 177.363 177.300 -0.375 0.000 1.237 47 P CA -0.244 62.517 63.100 -0.565 0.000 0.793 47 P CB 0.785 31.974 31.700 -0.851 0.000 0.977 48 K N 0.302 120.544 120.400 -0.263 0.000 2.209 48 K HA 0.023 4.447 4.320 0.173 0.000 0.204 48 K C -0.062 176.367 176.600 -0.284 0.000 1.048 48 K CA 0.981 57.124 56.287 -0.240 0.000 0.940 48 K CB 0.085 32.453 32.500 -0.220 0.000 0.729 48 K HN 0.266 nan 8.250 nan 0.000 0.451 49 V N 1.588 121.321 119.914 -0.301 0.000 2.668 49 V HA 0.331 4.555 4.120 0.173 0.000 0.304 49 V C -0.946 175.078 176.094 -0.117 0.000 1.071 49 V CA -0.812 61.347 62.300 -0.234 0.000 0.894 49 V CB 1.855 33.479 31.823 -0.331 0.000 1.008 49 V HN 0.034 nan 8.190 nan 0.000 0.425 50 I N 5.001 125.558 120.570 -0.023 0.000 2.377 50 I HA 0.443 4.717 4.170 0.173 0.000 0.293 50 I C -1.157 175.096 176.117 0.226 0.000 0.987 50 I CA -0.706 60.665 61.300 0.118 0.000 1.185 50 I CB 1.468 39.536 38.000 0.115 0.000 1.341 50 I HN 0.673 nan 8.210 nan 0.000 0.455 51 Y N 8.006 128.380 120.300 0.124 0.000 2.328 51 Y HA 0.684 5.291 4.550 0.094 0.000 0.333 51 Y C -1.128 174.843 175.900 0.117 0.000 0.958 51 Y CA -1.256 56.920 58.100 0.126 0.000 1.167 51 Y CB 0.894 39.432 38.460 0.130 0.000 1.151 51 Y HN 0.372 nan 8.280 nan 0.000 0.470 52 I N 7.775 128.231 120.570 -0.191 0.000 2.406 52 I HA 0.378 4.652 4.170 0.173 0.000 0.290 52 I C -1.310 174.641 176.117 -0.276 0.000 0.999 52 I CA -0.764 60.338 61.300 -0.331 0.000 1.124 52 I CB 1.533 39.287 38.000 -0.409 0.000 1.289 52 I HN 0.600 nan 8.210 nan 0.000 0.441 53 F N 5.802 125.493 119.950 -0.431 0.000 2.547 53 F HA 0.783 5.402 4.527 0.153 0.000 0.316 53 F C -0.575 175.182 175.800 -0.072 0.000 1.121 53 F CA -0.530 57.347 58.000 -0.206 0.000 0.911 53 F CB 1.487 40.355 39.000 -0.220 0.000 1.179 53 F HN 0.467 nan 8.300 nan 0.000 0.443 54 A N 7.114 129.493 122.820 -0.735 0.000 2.288 54 A HA 0.655 5.078 4.320 0.173 0.000 0.320 54 A C -0.352 176.814 177.584 -0.697 0.000 1.217 54 A CA -0.873 50.870 52.037 -0.490 0.000 0.840 54 A CB 0.667 19.422 19.000 -0.408 0.000 1.179 54 A HN 0.924 nan 8.150 nan 0.000 0.504 55 R N 1.967 122.421 120.500 -0.077 0.000 2.580 55 R HA 0.711 5.155 4.340 0.173 0.000 0.267 55 R C 0.233 176.591 176.300 0.097 0.000 1.125 55 R CA 0.051 56.226 56.100 0.125 0.000 1.188 55 R CB 0.549 30.997 30.300 0.246 0.000 1.155 55 R HN 0.637 nan 8.270 nan 0.000 0.586 56 A N 1.110 123.954 122.820 0.041 0.000 2.272 56 A HA 0.337 4.761 4.320 0.173 0.000 0.275 56 A C -0.205 177.325 177.584 -0.090 0.000 1.096 56 A CA -0.673 51.264 52.037 -0.167 0.000 0.822 56 A CB 0.454 19.084 19.000 -0.616 0.000 1.088 56 A HN 0.792 nan 8.150 nan 0.000 0.495 57 S N -0.180 115.463 115.700 -0.096 0.000 2.563 57 S HA 0.417 4.991 4.470 0.173 0.000 0.284 57 S C 1.454 176.017 174.600 -0.061 0.000 1.331 57 S CA 1.086 59.242 58.200 -0.073 0.000 1.047 57 S CB 0.163 63.343 63.200 -0.033 0.000 0.859 57 S HN 2.138 nan 8.310 nan 0.000 0.514 58 T N -0.479 114.034 114.554 -0.067 0.000 8.650 58 T HA -0.244 4.210 4.350 0.173 0.000 0.321 58 T C 0.189 174.865 174.700 -0.039 0.000 2.013 58 T CA 1.637 63.711 62.100 -0.044 0.000 3.192 58 T CB -1.982 66.877 68.868 -0.015 0.000 2.061 58 T HN 0.701 nan 8.240 nan 0.000 1.035 59 E N 2.622 122.800 120.200 -0.037 0.000 2.392 59 E HA 0.374 4.828 4.350 0.173 0.000 0.264 59 E C -2.061 174.527 176.600 -0.020 0.000 1.024 59 E CA -1.189 55.207 56.400 -0.007 0.000 0.903 59 E CB 0.930 30.654 29.700 0.039 0.000 0.963 59 E HN 0.576 nan 8.360 nan 0.000 0.432 60 P HA 0.133 nan 4.420 nan 0.000 0.279 60 P C 0.490 177.787 177.300 -0.004 0.000 1.276 60 P CA -0.011 63.081 63.100 -0.014 0.000 0.801 60 P CB 0.593 32.287 31.700 -0.010 0.000 1.127 61 G N 1.379 110.174 108.800 -0.009 0.000 2.574 61 G HA2 -0.308 3.756 3.960 0.173 0.000 0.282 61 G HA3 -0.308 3.756 3.960 0.173 0.000 0.282 61 G C 0.465 175.372 174.900 0.012 0.000 1.257 61 G CA 0.713 45.814 45.100 0.001 0.000 0.956 61 G HN 0.813 nan 8.290 nan 0.000 0.560 62 N N -1.442 117.280 118.700 0.036 0.000 2.171 62 N HA 0.225 5.069 4.740 0.173 0.000 0.212 62 N C 1.637 177.238 175.510 0.151 0.000 1.184 62 N CA 1.042 54.135 53.050 0.072 0.000 0.888 62 N CB 0.336 38.854 38.487 0.051 0.000 1.038 62 N HN 0.423 nan 8.380 nan 0.000 0.517 63 M N -0.112 119.572 119.600 0.141 0.000 2.571 63 M HA 0.322 4.906 4.480 0.173 0.000 0.259 63 M C 0.878 177.304 176.300 0.210 0.000 1.205 63 M CA 0.793 56.215 55.300 0.204 0.000 1.138 63 M CB -0.499 32.129 32.600 0.046 0.000 1.329 63 M HN 0.287 nan 8.290 nan 0.000 0.503 64 G N 2.198 111.072 108.800 0.124 0.000 2.681 64 G HA2 -0.200 3.864 3.960 0.173 0.000 0.220 64 G HA3 -0.200 3.864 3.960 0.173 0.000 0.220 64 G C 0.091 174.990 174.900 -0.003 0.000 1.353 64 G CA -0.125 45.026 45.100 0.086 0.000 0.872 64 G HN 0.500 nan 8.290 nan 0.000 0.557 65 I N -1.484 119.061 120.570 -0.041 0.000 3.947 65 I HA 0.449 4.723 4.170 0.173 0.000 0.327 65 I C 0.939 176.932 176.117 -0.208 0.000 1.519 65 I CA 1.105 62.347 61.300 -0.095 0.000 1.122 65 I CB -0.484 37.482 38.000 -0.056 0.000 1.146 65 I HN 0.937 nan 8.210 nan 0.000 0.442 66 S N 1.375 116.876 115.700 -0.332 0.000 3.252 66 S HA 0.523 5.097 4.470 0.173 0.000 0.175 66 S C 1.902 176.108 174.600 -0.657 0.000 0.799 66 S CA 0.556 58.293 58.200 -0.773 0.000 0.985 66 S CB -0.035 62.252 63.200 -1.522 0.000 1.036 66 S HN 0.239 nan 8.310 nan 0.000 0.821 67 A N 1.701 124.118 122.820 -0.672 0.000 1.902 67 A HA 0.225 4.649 4.320 0.173 0.000 0.217 67 A C 2.221 179.460 177.584 -0.577 0.000 1.181 67 A CA 2.001 53.732 52.037 -0.510 0.000 0.623 67 A CB -1.876 16.834 19.000 -0.483 0.000 0.818 67 A HN 0.813 nan 8.150 nan 0.000 0.443 68 G N 0.064 108.284 108.800 -0.968 0.000 2.453 68 G HA2 -0.132 3.932 3.960 0.173 0.000 0.215 68 G HA3 -0.132 3.932 3.960 0.173 0.000 0.215 68 G C -0.271 174.351 174.900 -0.462 0.000 1.201 68 G CA 1.245 45.504 45.100 -1.401 0.000 0.784 68 G HN 0.496 nan 8.290 nan 0.000 0.545 69 P HA -0.047 nan 4.420 nan 0.000 0.218 69 P C 1.838 179.069 177.300 -0.115 0.000 1.148 69 P CA 0.753 63.771 63.100 -0.137 0.000 0.822 69 P CB -0.038 31.594 31.700 -0.114 0.000 0.784 70 I N -1.254 119.218 120.570 -0.165 0.000 2.133 70 I HA -0.195 4.079 4.170 0.173 0.000 0.238 70 I C 2.233 178.285 176.117 -0.108 0.000 1.074 70 I CA 1.312 62.539 61.300 -0.122 0.000 1.342 70 I CB -0.896 37.028 38.000 -0.126 0.000 1.053 70 I HN -0.188 nan 8.210 nan 0.000 0.404 71 V N 1.311 121.143 119.914 -0.136 0.000 2.282 71 V HA -0.347 3.877 4.120 0.173 0.000 0.249 71 V C 2.729 178.689 176.094 -0.224 0.000 1.057 71 V CA 2.112 64.320 62.300 -0.153 0.000 1.032 71 V CB -1.217 30.537 31.823 -0.114 0.000 0.645 71 V HN 0.515 nan 8.190 nan 0.000 0.447 72 A N 0.338 123.111 122.820 -0.079 0.000 1.841 72 A HA -0.290 4.134 4.320 0.173 0.000 0.216 72 A C 2.003 179.598 177.584 0.019 0.000 1.199 72 A CA 2.224 54.305 52.037 0.074 0.000 0.621 72 A CB -0.919 18.214 19.000 0.221 0.000 0.835 72 A HN 0.540 nan 8.150 nan 0.000 0.445 73 D N 0.113 120.514 120.400 0.000 0.000 2.133 73 D HA -0.143 4.601 4.640 0.173 0.000 0.192 73 D C 2.145 178.439 176.300 -0.010 0.000 1.001 73 D CA 1.833 55.832 54.000 -0.002 0.000 0.844 73 D CB -0.574 40.216 40.800 -0.017 0.000 0.944 73 D HN 0.465 nan 8.370 nan 0.000 0.447 74 A N 0.399 123.198 122.820 -0.034 0.000 1.930 74 A HA -0.079 4.344 4.320 0.173 0.000 0.217 74 A C 2.408 179.978 177.584 -0.024 0.000 1.175 74 A CA 0.777 52.793 52.037 -0.035 0.000 0.627 74 A CB -0.693 18.281 19.000 -0.043 0.000 0.815 74 A HN 0.202 nan 8.150 nan 0.000 0.443 75 L N -0.772 120.439 121.223 -0.021 0.000 2.046 75 L HA -0.196 4.248 4.340 0.173 0.000 0.208 75 L C 2.596 179.552 176.870 0.143 0.000 1.077 75 L CA 1.613 56.495 54.840 0.070 0.000 0.747 75 L CB -0.560 41.500 42.059 0.002 0.000 0.896 75 L HN 0.476 nan 8.230 nan 0.000 0.432 76 E N -0.382 119.875 120.200 0.094 0.000 2.106 76 E HA -0.226 4.228 4.350 0.173 0.000 0.192 76 E C 2.266 178.906 176.600 0.066 0.000 0.984 76 E CA 0.600 57.062 56.400 0.104 0.000 0.806 76 E CB -0.009 29.744 29.700 0.090 0.000 0.750 76 E HN 0.307 nan 8.360 nan 0.000 0.458 77 R N 0.884 121.398 120.500 0.024 0.000 2.073 77 R HA -0.149 4.295 4.340 0.173 0.000 0.234 77 R C 2.234 178.507 176.300 -0.045 0.000 1.134 77 R CA 1.300 57.395 56.100 -0.008 0.000 0.952 77 R CB -0.160 30.127 30.300 -0.023 0.000 0.850 77 R HN 0.149 nan 8.270 nan 0.000 0.433 78 I N -0.846 119.665 120.570 -0.098 0.000 2.286 78 I HA -0.234 4.040 4.170 0.173 0.000 0.245 78 I C 1.504 177.427 176.117 -0.322 0.000 1.104 78 I CA 1.285 62.428 61.300 -0.263 0.000 1.397 78 I CB -0.146 37.602 38.000 -0.421 0.000 1.072 78 I HN 0.211 nan 8.210 nan 0.000 0.417 79 Y N 0.476 120.774 120.300 -0.004 0.000 2.522 79 Y HA 0.389 5.067 4.550 0.213 0.000 0.277 79 Y C 1.135 177.039 175.900 0.008 0.000 1.104 79 Y CA 0.362 58.462 58.100 -0.001 0.000 1.260 79 Y CB 0.504 38.962 38.460 -0.002 0.000 1.151 79 Y HN 0.145 nan 8.280 nan 0.000 0.539 80 G N -0.181 108.708 108.800 0.148 0.000 3.055 80 G HA2 0.122 4.186 3.960 0.173 0.000 0.685 80 G HA3 0.122 4.186 3.960 0.173 0.000 0.685 80 G C 0.439 175.410 174.900 0.119 0.000 1.212 80 G CA -0.562 44.600 45.100 0.104 0.000 0.822 80 G HN 0.366 nan 8.290 nan 0.000 0.610 81 A N 2.203 125.081 122.820 0.097 0.000 1.940 81 A HA -0.128 4.296 4.320 0.173 0.000 0.219 81 A C 2.375 180.040 177.584 0.135 0.000 1.176 81 A CA 2.389 54.491 52.037 0.108 0.000 0.631 81 A CB -0.436 18.613 19.000 0.081 0.000 0.814 81 A HN 1.630 nan 8.150 nan 0.000 0.446 82 N N -0.312 118.460 118.700 0.120 0.000 2.309 82 N HA -0.136 4.708 4.740 0.173 0.000 0.182 82 N C 0.564 176.158 175.510 0.141 0.000 1.018 82 N CA 1.514 54.648 53.050 0.140 0.000 0.876 82 N CB -0.563 37.985 38.487 0.102 0.000 0.972 82 N HN 0.323 nan 8.380 nan 0.000 0.434 83 D N 0.101 120.561 120.400 0.100 0.000 2.328 83 D HA 0.160 4.904 4.640 0.173 0.000 0.221 83 D C -0.674 175.626 176.300 -0.000 0.000 1.072 83 D CA 0.048 54.066 54.000 0.030 0.000 0.850 83 D CB 0.492 41.319 40.800 0.046 0.000 0.922 83 D HN 0.001 nan 8.370 nan 0.000 0.516 84 V N 1.391 121.373 119.914 0.115 0.000 2.482 84 V HA 0.235 4.458 4.120 0.173 0.000 0.295 84 V C -0.818 175.492 176.094 0.360 0.000 1.026 84 V CA -0.979 61.414 62.300 0.154 0.000 0.856 84 V CB 1.751 33.677 31.823 0.171 0.000 1.001 84 V HN -0.002 nan 8.190 nan 0.000 0.424 85 W N 4.441 125.778 121.300 0.061 0.000 2.308 85 W HA 0.598 5.360 4.660 0.170 0.000 0.311 85 W C -0.214 176.359 176.519 0.090 0.000 1.088 85 W CA -1.088 56.291 57.345 0.057 0.000 1.309 85 W CB 1.286 30.765 29.460 0.030 0.000 1.229 85 W HN 0.284 nan 8.180 nan 0.000 0.427 86 V N 4.199 124.273 119.914 0.266 0.000 2.439 86 V HA 0.364 4.587 4.120 0.173 0.000 0.282 86 V C -0.198 175.910 176.094 0.024 0.000 1.039 86 V CA -0.723 61.683 62.300 0.177 0.000 0.913 86 V CB 1.347 33.288 31.823 0.197 0.000 0.983 86 V HN 0.354 nan 8.190 nan 0.000 0.460 87 Q N 3.231 122.976 119.800 -0.093 0.000 2.374 87 Q HA 0.565 5.009 4.340 0.173 0.000 0.250 87 Q C -0.271 175.651 176.000 -0.130 0.000 0.918 87 Q CA -0.034 55.710 55.803 -0.098 0.000 0.778 87 Q CB 1.566 30.259 28.738 -0.075 0.000 1.328 87 Q HN 0.922 nan 8.270 nan 0.000 0.445 88 G N 1.194 109.960 108.800 -0.057 0.000 2.606 88 G HA2 0.414 4.478 3.960 0.173 0.000 0.252 88 G HA3 0.414 4.478 3.960 0.173 0.000 0.252 88 G C -0.741 174.146 174.900 -0.022 0.000 1.206 88 G CA -0.489 44.616 45.100 0.009 0.000 0.861 88 G HN 0.488 nan 8.290 nan 0.000 0.561 89 V N 2.013 121.929 119.914 0.003 0.000 2.339 89 V HA 0.454 4.678 4.120 0.173 0.000 0.261 89 V C 1.152 177.316 176.094 0.117 0.000 1.058 89 V CA 0.403 62.706 62.300 0.004 0.000 0.897 89 V CB 0.157 31.937 31.823 -0.071 0.000 1.052 89 V HN 0.946 nan 8.190 nan 0.000 0.480 90 G N 3.049 111.884 108.800 0.059 0.000 3.227 90 G HA2 0.658 4.722 3.960 0.173 0.000 0.171 90 G HA3 0.658 4.722 3.960 0.173 0.000 0.171 90 G C 0.725 175.664 174.900 0.064 0.000 1.463 90 G CA 0.213 45.347 45.100 0.056 0.000 1.016 90 G HN 1.198 nan 8.290 nan 0.000 0.594 91 G N 0.547 109.364 108.800 0.029 0.000 2.594 91 G HA2 -0.235 3.828 3.960 0.173 0.000 0.297 91 G HA3 -0.235 3.828 3.960 0.173 0.000 0.297 91 G C -0.636 174.291 174.900 0.044 0.000 1.273 91 G CA 0.742 45.858 45.100 0.027 0.000 0.974 91 G HN 0.759 nan 8.290 nan 0.000 0.552 92 P HA -0.023 nan 4.420 nan 0.000 0.242 92 P C 0.099 177.474 177.300 0.124 0.000 1.198 92 P CA 0.865 64.002 63.100 0.061 0.000 0.756 92 P CB -0.089 31.640 31.700 0.048 0.000 0.911 93 Y N 1.807 122.095 120.300 -0.020 0.000 2.650 93 Y HA 0.205 4.861 4.550 0.176 0.000 0.343 93 Y C 1.239 177.129 175.900 -0.018 0.000 1.078 93 Y CA -1.010 57.076 58.100 -0.022 0.000 1.356 93 Y CB -0.480 37.958 38.460 -0.036 0.000 1.204 93 Y HN -0.217 nan 8.280 nan 0.000 0.508 94 L N 5.000 126.104 121.223 -0.198 0.000 2.492 94 L HA 0.200 4.644 4.340 0.173 0.000 0.223 94 L C 1.537 178.146 176.870 -0.434 0.000 1.132 94 L CA 0.431 55.119 54.840 -0.252 0.000 0.850 94 L CB -0.645 41.350 42.059 -0.107 0.000 0.966 94 L HN 0.760 nan 8.230 nan 0.000 0.454 95 A N 1.648 123.985 122.820 -0.804 0.000 2.560 95 A HA -0.223 4.201 4.320 0.173 0.000 0.299 95 A C 0.025 177.471 177.584 -0.230 0.000 1.484 95 A CA 0.951 52.599 52.037 -0.648 0.000 0.749 95 A CB -2.326 16.230 19.000 -0.739 0.000 1.072 95 A HN 0.686 nan 8.150 nan 0.000 0.426 96 D N -1.149 119.180 120.400 -0.118 0.000 2.229 96 D HA 0.568 5.312 4.640 0.173 0.000 0.249 96 D C 1.117 177.426 176.300 0.015 0.000 1.027 96 D CA -0.674 53.300 54.000 -0.044 0.000 0.923 96 D CB 0.515 41.299 40.800 -0.026 0.000 1.174 96 D HN 0.138 nan 8.370 nan 0.000 0.443 97 L N 0.663 121.907 121.223 0.034 0.000 2.042 97 L HA -0.186 4.258 4.340 0.173 0.000 0.210 97 L C 2.418 179.381 176.870 0.155 0.000 1.076 97 L CA 1.755 56.646 54.840 0.086 0.000 0.749 97 L CB -0.520 41.589 42.059 0.084 0.000 0.893 97 L HN 0.678 nan 8.230 nan 0.000 0.432 98 A N -1.105 121.788 122.820 0.121 0.000 2.070 98 A HA -0.159 4.265 4.320 0.173 0.000 0.220 98 A C 2.442 180.144 177.584 0.196 0.000 1.159 98 A CA 1.784 53.912 52.037 0.152 0.000 0.656 98 A CB -0.422 18.616 19.000 0.062 0.000 0.800 98 A HN 0.391 nan 8.150 nan 0.000 0.453 99 S N 0.529 116.314 115.700 0.142 0.000 2.428 99 S HA -0.118 4.456 4.470 0.173 0.000 0.230 99 S C 1.799 176.469 174.600 0.116 0.000 1.014 99 S CA 0.780 59.054 58.200 0.124 0.000 0.957 99 S CB -0.403 62.863 63.200 0.110 0.000 0.784 99 S HN 0.669 nan 8.310 nan 0.000 0.499 100 N N 0.950 119.712 118.700 0.104 0.000 2.192 100 N HA -0.096 4.747 4.740 0.173 0.000 0.188 100 N C 1.034 176.461 175.510 -0.138 0.000 1.013 100 N CA 1.190 54.222 53.050 -0.030 0.000 0.863 100 N CB -0.323 38.111 38.487 -0.089 0.000 0.990 100 N HN 0.419 nan 8.380 nan 0.000 0.430 101 F N 1.153 121.118 119.950 0.025 0.000 2.661 101 F HA 0.149 4.781 4.527 0.174 0.000 0.298 101 F C 1.362 177.173 175.800 0.017 0.000 1.137 101 F CA -0.067 57.946 58.000 0.022 0.000 1.454 101 F CB -0.065 38.949 39.000 0.024 0.000 1.103 101 F HN -0.113 nan 8.300 nan 0.000 0.577 102 L N 0.737 122.044 121.223 0.139 0.000 2.461 102 L HA -0.017 4.426 4.340 0.173 0.000 0.259 102 L C -0.835 176.062 176.870 0.045 0.000 1.248 102 L CA -1.349 53.543 54.840 0.087 0.000 0.823 102 L CB -0.251 41.848 42.059 0.067 0.000 1.111 102 L HN -0.144 nan 8.230 nan 0.000 0.516 103 P HA -0.107 nan 4.420 nan 0.000 0.218 103 P C 0.463 177.762 177.300 -0.002 0.000 1.149 103 P CA 1.063 64.172 63.100 0.015 0.000 0.817 103 P CB 0.178 31.888 31.700 0.017 0.000 0.785 104 D N -2.192 118.209 120.400 0.001 0.000 2.350 104 D HA 0.134 4.877 4.640 0.173 0.000 0.213 104 D C 1.536 177.826 176.300 -0.017 0.000 1.031 104 D CA 0.964 54.959 54.000 -0.008 0.000 0.861 104 D CB -0.222 40.576 40.800 -0.003 0.000 0.926 104 D HN 0.127 nan 8.370 nan 0.000 0.520 105 G N 0.188 108.977 108.800 -0.018 0.000 2.157 105 G HA2 -0.223 3.841 3.960 0.173 0.000 0.248 105 G HA3 -0.223 3.841 3.960 0.173 0.000 0.248 105 G C 0.527 175.428 174.900 0.001 0.000 0.979 105 G CA 0.590 45.669 45.100 -0.034 0.000 0.650 105 G HN 0.520 nan 8.290 nan 0.000 0.529 106 T N -0.886 113.681 114.554 0.021 0.000 2.775 106 T HA 0.579 5.033 4.350 0.173 0.000 0.320 106 T C 0.321 175.052 174.700 0.051 0.000 1.597 106 T CA 0.939 63.073 62.100 0.055 0.000 1.022 106 T CB 0.758 69.649 68.868 0.038 0.000 1.485 106 T HN 1.646 nan 8.240 nan 0.000 0.494 107 S N 1.480 117.230 115.700 0.083 0.000 2.563 107 S HA 0.171 4.745 4.470 0.173 0.000 0.284 107 S C 1.657 176.279 174.600 0.038 0.000 1.331 107 S CA 0.412 58.653 58.200 0.068 0.000 1.047 107 S CB 0.820 64.078 63.200 0.095 0.000 0.859 107 S HN 1.197 nan 8.310 nan 0.000 0.514 108 S N 2.180 117.897 115.700 0.029 0.000 2.481 108 S HA 0.018 4.592 4.470 0.173 0.000 0.231 108 S C 1.820 176.428 174.600 0.013 0.000 0.996 108 S CA 0.334 58.542 58.200 0.014 0.000 0.942 108 S CB -0.819 62.390 63.200 0.015 0.000 0.768 108 S HN 1.075 nan 8.310 nan 0.000 0.520 109 A N 1.991 124.827 122.820 0.027 0.000 1.897 109 A HA 0.404 4.828 4.320 0.173 0.000 0.215 109 A C 2.521 180.119 177.584 0.023 0.000 1.181 109 A CA 1.405 53.459 52.037 0.029 0.000 0.620 109 A CB -1.408 17.617 19.000 0.042 0.000 0.821 109 A HN 0.793 nan 8.150 nan 0.000 0.443 110 A N 0.206 123.046 122.820 0.032 0.000 1.877 110 A HA -0.102 4.322 4.320 0.173 0.000 0.216 110 A C 2.099 179.602 177.584 -0.135 0.000 1.186 110 A CA 1.501 53.513 52.037 -0.042 0.000 0.620 110 A CB -0.696 18.242 19.000 -0.102 0.000 0.822 110 A HN 0.475 nan 8.150 nan 0.000 0.443 111 I N 0.126 120.634 120.570 -0.105 0.000 2.145 111 I HA -0.378 3.896 4.170 0.173 0.000 0.244 111 I C 2.171 178.267 176.117 -0.035 0.000 1.075 111 I CA 2.073 63.328 61.300 -0.075 0.000 1.332 111 I CB -0.551 37.423 38.000 -0.043 0.000 1.033 111 I HN 0.480 nan 8.210 nan 0.000 0.410 112 N N -0.267 118.422 118.700 -0.017 0.000 2.331 112 N HA -0.190 4.654 4.740 0.173 0.000 0.180 112 N C 1.752 177.261 175.510 -0.003 0.000 1.019 112 N CA 0.516 53.566 53.050 0.000 0.000 0.881 112 N CB 0.020 38.511 38.487 0.007 0.000 0.972 112 N HN 0.265 nan 8.380 nan 0.000 0.435 113 E N 1.552 121.743 120.200 -0.016 0.000 2.028 113 E HA -0.054 4.399 4.350 0.173 0.000 0.191 113 E C 1.932 178.498 176.600 -0.056 0.000 0.988 113 E CA 1.275 57.660 56.400 -0.024 0.000 0.799 113 E CB -0.280 29.414 29.700 -0.009 0.000 0.755 113 E HN 0.303 nan 8.360 nan 0.000 0.447 114 A N 0.938 123.703 122.820 -0.091 0.000 1.884 114 A HA -0.300 4.124 4.320 0.173 0.000 0.219 114 A C 2.314 179.890 177.584 -0.014 0.000 1.197 114 A CA 2.226 54.187 52.037 -0.127 0.000 0.637 114 A CB -0.778 18.154 19.000 -0.113 0.000 0.827 114 A HN 0.278 nan 8.150 nan 0.000 0.450 115 R N -0.837 119.710 120.500 0.079 0.000 2.091 115 R HA -0.156 4.288 4.340 0.173 0.000 0.238 115 R C 2.510 178.871 176.300 0.101 0.000 1.136 115 R CA 1.683 57.868 56.100 0.141 0.000 0.959 115 R CB -0.279 30.065 30.300 0.074 0.000 0.856 115 R HN 0.585 nan 8.270 nan 0.000 0.437 116 R N 0.417 120.939 120.500 0.037 0.000 2.091 116 R HA -0.146 4.298 4.340 0.173 0.000 0.238 116 R C 2.111 178.421 176.300 0.016 0.000 1.136 116 R CA 1.660 57.775 56.100 0.024 0.000 0.959 116 R CB -0.232 30.071 30.300 0.004 0.000 0.856 116 R HN 0.268 nan 8.270 nan 0.000 0.437 117 L N -0.618 120.582 121.223 -0.039 0.000 2.109 117 L HA -0.082 4.362 4.340 0.173 0.000 0.207 117 L C 2.228 179.064 176.870 -0.057 0.000 1.086 117 L CA 0.798 55.584 54.840 -0.090 0.000 0.760 117 L CB -0.468 41.469 42.059 -0.204 0.000 0.910 117 L HN 0.070 nan 8.230 nan 0.000 0.437 118 F N 0.678 120.628 119.950 0.001 0.000 2.134 118 F HA -0.219 4.359 4.527 0.085 0.000 0.299 118 F C 2.686 178.496 175.800 0.018 0.000 1.097 118 F CA 1.760 59.764 58.000 0.007 0.000 1.264 118 F CB -1.189 37.804 39.000 -0.012 0.000 1.001 118 F HN 0.018 nan 8.300 nan 0.000 0.479 119 T N 0.788 115.466 114.554 0.206 0.000 2.652 119 T HA -0.220 4.233 4.350 0.173 0.000 0.267 119 T C 2.304 177.063 174.700 0.098 0.000 1.039 119 T CA 1.256 63.430 62.100 0.124 0.000 1.153 119 T CB -0.752 68.168 68.868 0.086 0.000 0.863 119 T HN 0.186 nan 8.240 nan 0.000 0.428 120 L N 0.707 121.979 121.223 0.081 0.000 2.043 120 L HA -0.199 4.245 4.340 0.173 0.000 0.212 120 L C 2.879 179.812 176.870 0.105 0.000 1.075 120 L CA 1.735 56.621 54.840 0.076 0.000 0.752 120 L CB -0.722 41.370 42.059 0.054 0.000 0.891 120 L HN 0.327 nan 8.230 nan 0.000 0.432 121 A N -0.328 122.563 122.820 0.119 0.000 2.019 121 A HA -0.279 4.145 4.320 0.173 0.000 0.219 121 A C 1.891 179.539 177.584 0.106 0.000 1.164 121 A CA 2.069 54.189 52.037 0.138 0.000 0.644 121 A CB -0.680 18.409 19.000 0.148 0.000 0.805 121 A HN 0.615 nan 8.150 nan 0.000 0.449 122 N N -0.281 118.480 118.700 0.102 0.000 2.092 122 N HA -0.150 4.694 4.740 0.173 0.000 0.189 122 N C 1.969 177.512 175.510 0.055 0.000 1.040 122 N CA 2.885 55.977 53.050 0.072 0.000 0.845 122 N CB -0.548 37.982 38.487 0.072 0.000 1.017 122 N HN 0.423 nan 8.380 nan 0.000 0.426 123 T N -1.646 112.944 114.554 0.060 0.000 2.746 123 T HA -0.109 4.345 4.350 0.173 0.000 0.267 123 T C 1.949 176.684 174.700 0.058 0.000 1.039 123 T CA 1.378 63.509 62.100 0.051 0.000 1.142 123 T CB -0.329 68.568 68.868 0.048 0.000 0.866 123 T HN 0.103 nan 8.240 nan 0.000 0.444 124 K N 0.508 120.958 120.400 0.084 0.000 1.985 124 K HA 0.070 4.494 4.320 0.173 0.000 0.210 124 K C 0.337 176.981 176.600 0.073 0.000 1.047 124 K CA 1.359 57.715 56.287 0.115 0.000 0.932 124 K CB -0.268 32.355 32.500 0.206 0.000 0.716 124 K HN 0.518 nan 8.250 nan 0.000 0.439 125 c N 1.326 119.947 118.600 0.035 0.000 2.814 125 c HA 0.333 5.007 4.570 0.173 0.000 0.269 125 c C -1.935 172.135 174.090 -0.032 0.000 1.090 125 c CA -1.325 54.977 56.329 -0.045 0.000 1.492 125 c CB 1.315 43.718 42.510 -0.177 0.000 1.825 125 c HN 0.408 nan 8.230 nan 0.000 0.442 126 P HA -0.072 nan 4.420 nan 0.000 0.226 126 P C 0.841 178.126 177.300 -0.024 0.000 1.153 126 P CA 1.447 64.542 63.100 -0.007 0.000 0.777 126 P CB 0.319 32.018 31.700 -0.001 0.000 0.794 127 N N -0.504 118.168 118.700 -0.047 0.000 2.325 127 N HA 0.101 4.945 4.740 0.173 0.000 0.182 127 N C 0.828 176.291 175.510 -0.078 0.000 1.088 127 N CA 0.056 53.073 53.050 -0.055 0.000 0.879 127 N CB 0.154 38.607 38.487 -0.056 0.000 0.983 127 N HN 0.078 nan 8.380 nan 0.000 0.471 128 A N 0.868 123.625 122.820 -0.106 0.000 2.407 128 A HA 0.593 5.017 4.320 0.173 0.000 0.248 128 A C 0.260 177.789 177.584 -0.092 0.000 1.082 128 A CA -0.392 51.559 52.037 -0.143 0.000 0.785 128 A CB 0.280 19.144 19.000 -0.226 0.000 1.020 128 A HN 0.200 nan 8.150 nan 0.000 0.489 129 A N 2.476 125.232 122.820 -0.108 0.000 2.396 129 A HA 0.523 4.947 4.320 0.173 0.000 0.279 129 A C 0.077 177.649 177.584 -0.020 0.000 1.165 129 A CA -0.246 51.751 52.037 -0.067 0.000 0.824 129 A CB -0.408 18.528 19.000 -0.106 0.000 1.100 129 A HN 0.679 nan 8.150 nan 0.000 0.516 130 I N 3.695 124.294 120.570 0.049 0.000 2.395 130 I HA 0.388 4.662 4.170 0.173 0.000 0.289 130 I C -0.144 176.076 176.117 0.172 0.000 1.023 130 I CA -0.450 60.931 61.300 0.135 0.000 1.350 130 I CB 1.289 39.412 38.000 0.205 0.000 1.409 130 I HN 0.501 nan 8.210 nan 0.000 0.507 131 V N 2.634 122.686 119.914 0.230 0.000 2.760 131 V HA 0.796 5.020 4.120 0.173 0.000 0.309 131 V C -0.307 176.034 176.094 0.412 0.000 1.077 131 V CA -0.491 61.976 62.300 0.279 0.000 0.910 131 V CB 1.540 33.491 31.823 0.213 0.000 1.008 131 V HN 0.807 nan 8.190 nan 0.000 0.424 132 S N 2.585 118.521 115.700 0.393 0.000 2.599 132 S HA 1.021 5.595 4.470 0.173 0.000 0.294 132 S C -0.138 174.700 174.600 0.397 0.000 1.094 132 S CA -0.028 58.410 58.200 0.396 0.000 0.931 132 S CB 1.876 65.309 63.200 0.388 0.000 1.093 132 S HN 1.997 nan 8.310 nan 0.000 0.488 133 G N -0.764 108.313 108.800 0.462 0.000 2.733 133 G HA2 0.849 4.912 3.960 0.173 0.000 0.288 133 G HA3 0.849 4.912 3.960 0.173 0.000 0.288 133 G C -0.465 174.555 174.900 0.200 0.000 1.373 133 G CA -0.704 44.691 45.100 0.493 0.000 0.895 133 G HN 1.453 nan 8.290 nan 0.000 0.479 134 G N -1.724 107.185 108.800 0.182 0.000 2.733 134 G HA2 0.515 4.579 3.960 0.173 0.000 0.297 134 G HA3 0.515 4.579 3.960 0.173 0.000 0.297 134 G C -2.373 172.706 174.900 0.298 0.000 1.452 134 G CA -0.497 44.515 45.100 -0.147 0.000 0.940 134 G HN 0.972 nan 8.290 nan 0.000 0.547 135 Y N 2.478 122.828 120.300 0.083 0.000 2.338 135 Y HA 0.628 5.280 4.550 0.169 0.000 0.328 135 Y C 0.725 176.756 175.900 0.220 0.000 0.965 135 Y CA -0.084 58.215 58.100 0.333 0.000 1.208 135 Y CB 1.292 40.053 38.460 0.502 0.000 1.132 135 Y HN 1.464 nan 8.280 nan 0.000 0.469 136 S N 2.943 118.773 115.700 0.216 0.000 4.156 136 S HA -0.370 4.204 4.470 0.173 0.000 0.617 136 S C 1.605 176.216 174.600 0.018 0.000 1.870 136 S CA 1.821 60.021 58.200 0.000 0.000 4.248 136 S CB -1.586 61.383 63.200 -0.384 0.000 0.203 136 S HN 0.923 nan 8.310 nan 0.000 0.460 137 Q N 1.134 120.922 119.800 -0.019 0.000 2.226 137 Q HA -0.029 4.415 4.340 0.173 0.000 0.204 137 Q C 1.982 178.024 176.000 0.069 0.000 0.975 137 Q CA 1.718 57.553 55.803 0.052 0.000 0.866 137 Q CB -0.884 27.914 28.738 0.100 0.000 0.915 137 Q HN 0.771 nan 8.270 nan 0.000 0.440 138 G N -0.942 107.886 108.800 0.048 0.000 2.650 138 G HA2 -0.131 3.933 3.960 0.173 0.000 0.214 138 G HA3 -0.131 3.933 3.960 0.173 0.000 0.214 138 G C 1.213 176.044 174.900 -0.115 0.000 1.136 138 G CA 0.777 45.825 45.100 -0.087 0.000 0.789 138 G HN 0.276 nan 8.290 nan 0.000 0.536 139 T N 0.668 115.220 114.554 -0.003 0.000 2.942 139 T HA 0.174 4.628 4.350 0.173 0.000 0.265 139 T C 2.672 177.410 174.700 0.063 0.000 1.062 139 T CA 1.299 63.417 62.100 0.031 0.000 1.139 139 T CB -0.129 68.841 68.868 0.170 0.000 0.883 139 T HN 0.308 nan 8.240 nan 0.000 0.468 140 A N 0.307 123.166 122.820 0.066 0.000 2.016 140 A HA 0.091 4.514 4.320 0.173 0.000 0.217 140 A C 2.371 179.930 177.584 -0.041 0.000 1.162 140 A CA 0.800 52.867 52.037 0.050 0.000 0.662 140 A CB -0.494 18.518 19.000 0.019 0.000 0.812 140 A HN 0.391 nan 8.150 nan 0.000 0.450 141 V N -0.044 119.789 119.914 -0.135 0.000 2.379 141 V HA -0.231 3.993 4.120 0.173 0.000 0.245 141 V C 2.648 178.658 176.094 -0.141 0.000 1.044 141 V CA 1.805 63.965 62.300 -0.234 0.000 1.036 141 V CB -0.599 30.912 31.823 -0.520 0.000 0.664 141 V HN 0.488 nan 8.190 nan 0.000 0.453 142 M N 0.066 119.595 119.600 -0.119 0.000 2.099 142 M HA -0.078 4.506 4.480 0.173 0.000 0.262 142 M C 2.437 178.676 176.300 -0.101 0.000 1.067 142 M CA 2.228 57.487 55.300 -0.069 0.000 1.124 142 M CB -1.426 31.119 32.600 -0.093 0.000 1.353 142 M HN 0.393 nan 8.290 nan 0.000 0.410 143 A N 0.381 123.150 122.820 -0.084 0.000 1.930 143 A HA 0.040 4.464 4.320 0.173 0.000 0.217 143 A C 2.437 180.004 177.584 -0.029 0.000 1.175 143 A CA 1.866 53.874 52.037 -0.048 0.000 0.627 143 A CB -1.405 17.664 19.000 0.115 0.000 0.815 143 A HN 0.506 nan 8.150 nan 0.000 0.443 144 G N 0.190 108.977 108.800 -0.021 0.000 2.480 144 G HA2 -0.242 3.822 3.960 0.173 0.000 0.216 144 G HA3 -0.242 3.822 3.960 0.173 0.000 0.216 144 G C 2.058 176.939 174.900 -0.031 0.000 1.200 144 G CA 2.081 47.166 45.100 -0.024 0.000 0.782 144 G HN 0.846 nan 8.290 nan 0.000 0.554 145 S N 0.555 116.239 115.700 -0.028 0.000 2.357 145 S HA 0.015 4.589 4.470 0.173 0.000 0.221 145 S C 2.385 176.959 174.600 -0.043 0.000 1.031 145 S CA 1.051 59.256 58.200 0.008 0.000 0.982 145 S CB -0.416 62.839 63.200 0.092 0.000 0.853 145 S HN 0.301 nan 8.310 nan 0.000 0.458 146 I N 3.120 123.609 120.570 -0.136 0.000 2.163 146 I HA -0.208 4.065 4.170 0.173 0.000 0.243 146 I C 2.968 178.979 176.117 -0.176 0.000 1.085 146 I CA 1.592 62.698 61.300 -0.324 0.000 1.347 146 I CB -0.618 37.040 38.000 -0.569 0.000 1.044 146 I HN 0.542 nan 8.210 nan 0.000 0.408 147 S N 0.451 116.091 115.700 -0.099 0.000 2.465 147 S HA -0.101 4.473 4.470 0.173 0.000 0.241 147 S C 1.922 176.510 174.600 -0.019 0.000 1.000 147 S CA 1.059 59.242 58.200 -0.028 0.000 0.964 147 S CB -0.823 62.373 63.200 -0.006 0.000 0.763 147 S HN 0.525 nan 8.310 nan 0.000 0.512 148 G N 0.714 109.495 108.800 -0.031 0.000 2.744 148 G HA2 0.336 4.399 3.960 0.173 0.000 0.211 148 G HA3 0.336 4.399 3.960 0.173 0.000 0.211 148 G C 0.455 175.344 174.900 -0.018 0.000 1.146 148 G CA -0.415 44.676 45.100 -0.016 0.000 0.787 148 G HN 0.463 nan 8.290 nan 0.000 0.534 149 L N 2.253 123.449 121.223 -0.045 0.000 2.467 149 L HA 0.233 4.677 4.340 0.173 0.000 0.270 149 L C 1.299 178.155 176.870 -0.023 0.000 1.205 149 L CA -0.570 54.242 54.840 -0.047 0.000 0.828 149 L CB 0.860 42.842 42.059 -0.128 0.000 1.101 149 L HN 0.220 nan 8.230 nan 0.000 0.479 150 S N 0.427 116.121 115.700 -0.011 0.000 2.606 150 S HA 0.063 4.637 4.470 0.173 0.000 0.257 150 S C 1.046 175.644 174.600 -0.003 0.000 1.327 150 S CA -0.306 57.892 58.200 -0.003 0.000 0.984 150 S CB 0.948 64.150 63.200 0.003 0.000 0.941 150 S HN 0.651 nan 8.310 nan 0.000 0.576 151 T N 0.740 115.293 114.554 -0.003 0.000 2.777 151 T HA -0.102 4.351 4.350 0.173 0.000 0.266 151 T C 2.035 176.732 174.700 -0.006 0.000 1.040 151 T CA 1.757 63.853 62.100 -0.006 0.000 1.141 151 T CB -0.895 67.967 68.868 -0.011 0.000 0.868 151 T HN 0.825 nan 8.240 nan 0.000 0.444 152 T N 1.606 116.159 114.554 -0.002 0.000 2.665 152 T HA -0.085 4.369 4.350 0.173 0.000 0.268 152 T C 1.906 176.609 174.700 0.005 0.000 1.035 152 T CA 1.224 63.325 62.100 0.000 0.000 1.151 152 T CB -0.526 68.345 68.868 0.004 0.000 0.862 152 T HN 0.355 nan 8.240 nan 0.000 0.438 153 I N -0.030 120.544 120.570 0.006 0.000 2.233 153 I HA -0.065 4.208 4.170 0.173 0.000 0.243 153 I C 2.733 178.845 176.117 -0.009 0.000 1.093 153 I CA 1.145 62.449 61.300 0.007 0.000 1.380 153 I CB -0.349 37.656 38.000 0.008 0.000 1.067 153 I HN 0.174 nan 8.210 nan 0.000 0.413 154 K N 0.886 121.281 120.400 -0.008 0.000 2.160 154 K HA -0.177 4.247 4.320 0.173 0.000 0.206 154 K C 1.743 178.386 176.600 0.071 0.000 1.047 154 K CA 1.300 57.620 56.287 0.056 0.000 0.930 154 K CB -0.263 32.295 32.500 0.097 0.000 0.720 154 K HN 0.417 nan 8.250 nan 0.000 0.450 155 N N 0.586 119.296 118.700 0.016 0.000 2.409 155 N HA -0.139 4.705 4.740 0.173 0.000 0.179 155 N C 1.715 177.230 175.510 0.009 0.000 1.032 155 N CA 0.636 53.682 53.050 -0.006 0.000 0.898 155 N CB 0.144 38.618 38.487 -0.021 0.000 0.971 155 N HN 0.337 nan 8.380 nan 0.000 0.441 156 Q N 0.729 120.544 119.800 0.024 0.000 2.230 156 Q HA 0.056 4.500 4.340 0.173 0.000 0.202 156 Q C 0.248 176.286 176.000 0.063 0.000 0.963 156 Q CA 0.390 56.213 55.803 0.033 0.000 0.866 156 Q CB 0.251 29.013 28.738 0.040 0.000 0.931 156 Q HN 0.322 nan 8.270 nan 0.000 0.452 157 I N 2.217 122.842 120.570 0.092 0.000 2.406 157 I HA -0.019 4.255 4.170 0.173 0.000 0.293 157 I C 0.739 176.970 176.117 0.189 0.000 1.101 157 I CA -0.246 61.143 61.300 0.149 0.000 1.334 157 I CB 0.677 38.736 38.000 0.098 0.000 1.421 157 I HN -0.078 nan 8.210 nan 0.000 0.513 158 K N 4.695 125.174 120.400 0.133 0.000 2.211 158 K HA 0.253 4.677 4.320 0.173 0.000 0.201 158 K C 0.784 177.441 176.600 0.094 0.000 1.052 158 K CA 0.207 56.536 56.287 0.069 0.000 0.973 158 K CB 0.399 32.905 32.500 0.010 0.000 0.766 158 K HN 0.801 nan 8.250 nan 0.000 0.466 159 G N 0.042 108.948 108.800 0.175 0.000 2.759 159 G HA2 0.482 4.546 3.960 0.173 0.000 0.297 159 G HA3 0.482 4.546 3.960 0.173 0.000 0.297 159 G C -1.671 173.423 174.900 0.325 0.000 1.434 159 G CA -0.437 44.817 45.100 0.257 0.000 0.980 159 G HN -0.136 nan 8.290 nan 0.000 0.531 160 V N 1.637 121.776 119.914 0.375 0.000 2.524 160 V HA 0.567 4.790 4.120 0.173 0.000 0.297 160 V C 0.119 176.274 176.094 0.101 0.000 1.035 160 V CA -0.763 61.645 62.300 0.180 0.000 0.867 160 V CB 1.575 33.364 31.823 -0.057 0.000 1.004 160 V HN 1.096 nan 8.190 nan 0.000 0.426 161 V N 4.158 124.117 119.914 0.075 0.000 2.472 161 V HA 0.752 4.976 4.120 0.173 0.000 0.290 161 V C -0.585 175.316 176.094 -0.322 0.000 1.037 161 V CA -0.621 61.595 62.300 -0.140 0.000 0.908 161 V CB 1.620 33.409 31.823 -0.056 0.000 0.985 161 V HN 0.644 nan 8.190 nan 0.000 0.454 162 L N 4.979 125.906 121.223 -0.493 0.000 2.372 162 L HA 0.575 5.019 4.340 0.173 0.000 0.274 162 L C -1.222 175.405 176.870 -0.406 0.000 0.988 162 L CA -0.167 54.423 54.840 -0.417 0.000 0.833 162 L CB 1.681 43.435 42.059 -0.507 0.000 1.236 162 L HN 0.584 nan 8.230 nan 0.000 0.410 163 F N 1.278 121.259 119.950 0.051 0.000 2.391 163 F HA 0.526 5.153 4.527 0.166 0.000 0.359 163 F C 1.187 176.980 175.800 -0.012 0.000 1.122 163 F CA -0.762 57.116 58.000 -0.203 0.000 1.120 163 F CB 1.563 40.454 39.000 -0.181 0.000 1.142 163 F HN 0.678 nan 8.300 nan 0.000 0.483 164 G N 2.449 111.231 108.800 -0.029 0.000 2.385 164 G HA2 -0.323 3.740 3.960 0.173 0.000 0.294 164 G HA3 -0.323 3.740 3.960 0.173 0.000 0.294 164 G C -0.638 174.453 174.900 0.318 0.000 1.070 164 G CA -0.733 44.597 45.100 0.384 0.000 1.172 164 G HN 0.645 nan 8.290 nan 0.000 0.516 165 Y N 1.974 122.307 120.300 0.053 0.000 2.650 165 Y HA 0.323 4.983 4.550 0.183 0.000 0.342 165 Y C 2.000 177.896 175.900 -0.007 0.000 1.110 165 Y CA 0.125 58.224 58.100 -0.002 0.000 1.438 165 Y CB 0.423 38.844 38.460 -0.064 0.000 1.181 165 Y HN 0.524 nan 8.280 nan 0.000 0.526 166 T N 0.973 115.545 114.554 0.031 0.000 3.118 166 T HA 0.035 4.489 4.350 0.173 0.000 0.260 166 T C 0.717 175.238 174.700 -0.299 0.000 1.139 166 T CA 0.650 62.681 62.100 -0.116 0.000 1.085 166 T CB 0.021 68.851 68.868 -0.063 0.000 0.934 166 T HN 0.417 nan 8.240 nan 0.000 0.518 167 K N 1.166 121.176 120.400 -0.650 0.000 2.676 167 K HA 0.278 4.702 4.320 0.173 0.000 0.205 167 K C 1.137 177.143 176.600 -0.990 0.000 1.084 167 K CA -0.222 55.660 56.287 -0.675 0.000 1.057 167 K CB -0.113 32.119 32.500 -0.447 0.000 0.791 167 K HN 0.398 nan 8.250 nan 0.000 0.484 168 N N 1.115 119.236 118.700 -0.966 0.000 2.069 168 N HA -0.186 4.657 4.740 0.173 0.000 0.191 168 N C 1.593 176.932 175.510 -0.286 0.000 1.031 168 N CA 1.216 53.950 53.050 -0.526 0.000 0.852 168 N CB 0.215 38.571 38.487 -0.219 0.000 1.018 168 N HN 0.141 nan 8.380 nan 0.000 0.423 169 L N 1.487 122.561 121.223 -0.249 0.000 2.109 169 L HA -0.058 4.386 4.340 0.173 0.000 0.207 169 L C 2.218 179.002 176.870 -0.143 0.000 1.086 169 L CA 1.430 56.170 54.840 -0.167 0.000 0.760 169 L CB -0.432 41.550 42.059 -0.129 0.000 0.910 169 L HN 0.124 nan 8.230 nan 0.000 0.437 170 Q N -0.239 119.455 119.800 -0.176 0.000 2.167 170 Q HA -0.042 4.402 4.340 0.173 0.000 0.202 170 Q C 1.023 176.954 176.000 -0.114 0.000 0.970 170 Q CA 1.352 57.075 55.803 -0.134 0.000 0.855 170 Q CB -0.079 28.573 28.738 -0.143 0.000 0.911 170 Q HN 0.452 nan 8.270 nan 0.000 0.438 171 N N -0.299 118.312 118.700 -0.149 0.000 2.234 171 N HA 0.100 4.944 4.740 0.173 0.000 0.227 171 N C -0.751 174.746 175.510 -0.021 0.000 1.151 171 N CA -0.067 52.944 53.050 -0.064 0.000 0.865 171 N CB 0.782 39.260 38.487 -0.016 0.000 1.066 171 N HN 0.015 nan 8.380 nan 0.000 0.515 172 L N 0.492 121.684 121.223 -0.052 0.000 3.854 172 L HA -0.234 4.210 4.340 0.173 0.000 0.460 172 L C 1.248 178.117 176.870 -0.002 0.000 1.228 172 L CA 1.257 56.077 54.840 -0.034 0.000 0.760 172 L CB -2.693 39.352 42.059 -0.024 0.000 1.597 172 L HN 0.523 nan 8.230 nan 0.000 0.852 173 G N -0.087 108.730 108.800 0.028 0.000 2.153 173 G HA2 -0.344 3.720 3.960 0.173 0.000 0.252 173 G HA3 -0.344 3.720 3.960 0.173 0.000 0.252 173 G C 0.530 175.495 174.900 0.109 0.000 0.994 173 G CA 0.881 46.029 45.100 0.080 0.000 0.698 173 G HN 0.874 nan 8.290 nan 0.000 0.521 174 R N -1.279 119.323 120.500 0.170 0.000 2.831 174 R HA 0.802 5.246 4.340 0.173 0.000 0.266 174 R C -0.488 175.908 176.300 0.160 0.000 1.051 174 R CA -1.393 54.772 56.100 0.110 0.000 0.943 174 R CB 1.178 31.514 30.300 0.060 0.000 1.228 174 R HN 0.131 nan 8.270 nan 0.000 0.467 175 I N 2.320 122.944 120.570 0.090 0.000 2.304 175 I HA 0.288 4.562 4.170 0.173 0.000 0.291 175 I C -1.988 174.198 176.117 0.115 0.000 1.018 175 I CA -2.546 58.804 61.300 0.083 0.000 1.260 175 I CB 1.404 39.386 38.000 -0.030 0.000 1.390 175 I HN 0.322 nan 8.210 nan 0.000 0.475 176 P HA -0.007 nan 4.420 nan 0.000 0.264 176 P C -0.389 176.956 177.300 0.076 0.000 1.193 176 P CA 0.283 63.421 63.100 0.064 0.000 0.763 176 P CB 0.310 32.035 31.700 0.041 0.000 0.810 177 N N -0.421 118.319 118.700 0.068 0.000 2.776 177 N HA -0.236 4.608 4.740 0.173 0.000 0.250 177 N C -0.694 174.895 175.510 0.132 0.000 1.112 177 N CA 0.934 54.023 53.050 0.065 0.000 0.733 177 N CB -2.021 36.493 38.487 0.044 0.000 1.097 177 N HN 0.521 nan 8.380 nan 0.000 0.558 178 F N 1.170 121.093 119.950 -0.044 0.000 2.653 178 F HA 0.266 4.886 4.527 0.156 0.000 0.327 178 F C -0.061 175.714 175.800 -0.042 0.000 1.195 178 F CA -0.783 57.184 58.000 -0.055 0.000 0.993 178 F CB 1.130 40.085 39.000 -0.075 0.000 1.259 178 F HN -0.100 nan 8.300 nan 0.000 0.478 179 E N 2.945 122.796 120.200 -0.581 0.000 3.379 179 E HA -0.137 4.317 4.350 0.173 0.000 0.257 179 E C 1.169 177.607 176.600 -0.270 0.000 0.882 179 E CA 1.277 57.412 56.400 -0.442 0.000 0.962 179 E CB 0.634 30.034 29.700 -0.501 0.000 0.900 179 E HN 0.743 nan 8.360 nan 0.000 0.560 180 T N -0.706 113.790 114.554 -0.097 0.000 2.881 180 T HA -0.231 4.222 4.350 0.173 0.000 0.270 180 T C 1.849 176.548 174.700 -0.002 0.000 1.068 180 T CA 1.083 63.171 62.100 -0.020 0.000 1.131 180 T CB -0.121 68.734 68.868 -0.021 0.000 0.871 180 T HN 0.418 nan 8.240 nan 0.000 0.479 181 S N 1.281 116.965 115.700 -0.028 0.000 2.507 181 S HA 0.037 4.611 4.470 0.173 0.000 0.235 181 S C 1.667 176.339 174.600 0.119 0.000 0.988 181 S CA 0.321 58.541 58.200 0.033 0.000 0.944 181 S CB -0.418 62.776 63.200 -0.011 0.000 0.762 181 S HN 0.603 nan 8.310 nan 0.000 0.526 182 K N 0.994 121.435 120.400 0.069 0.000 2.374 182 K HA 0.210 4.634 4.320 0.173 0.000 0.196 182 K C -0.366 176.540 176.600 0.508 0.000 1.023 182 K CA 0.141 56.559 56.287 0.218 0.000 1.103 182 K CB 0.703 33.203 32.500 0.001 0.000 0.848 182 K HN 0.316 nan 8.250 nan 0.000 0.528 183 T N 0.376 115.134 114.554 0.339 0.000 2.856 183 T HA 0.341 4.795 4.350 0.173 0.000 0.283 183 T C -1.087 173.445 174.700 -0.281 0.000 1.008 183 T CA -0.777 61.396 62.100 0.122 0.000 0.997 183 T CB 2.264 71.189 68.868 0.096 0.000 0.992 183 T HN -0.015 nan 8.240 nan 0.000 0.454 184 E N 1.780 121.630 120.200 -0.584 0.000 2.260 184 E HA 0.494 4.948 4.350 0.173 0.000 0.266 184 E C -1.358 174.717 176.600 -0.874 0.000 0.887 184 E CA -0.574 55.300 56.400 -0.876 0.000 0.777 184 E CB 1.468 30.309 29.700 -1.431 0.000 1.205 184 E HN 0.350 nan 8.360 nan 0.000 0.414 185 V N 4.851 124.321 119.914 -0.740 0.000 2.498 185 V HA 0.209 4.433 4.120 0.173 0.000 0.279 185 V C -0.812 174.796 176.094 -0.810 0.000 1.048 185 V CA -0.134 61.795 62.300 -0.619 0.000 0.967 185 V CB 0.530 32.186 31.823 -0.279 0.000 0.988 185 V HN 0.591 nan 8.190 nan 0.000 0.473 186 Y N 3.023 123.153 120.300 -0.283 0.000 2.478 186 Y HA 0.462 5.111 4.550 0.165 0.000 0.329 186 Y C 0.148 175.976 175.900 -0.119 0.000 0.967 186 Y CA -0.490 57.495 58.100 -0.192 0.000 1.255 186 Y CB 1.435 39.748 38.460 -0.245 0.000 1.103 186 Y HN 0.508 nan 8.280 nan 0.000 0.497 187 c N 2.860 121.564 118.600 0.174 0.000 2.316 187 c HA 0.235 4.909 4.570 0.173 0.000 0.324 187 c C 0.045 174.320 174.090 0.309 0.000 1.226 187 c CA -1.056 55.429 56.329 0.261 0.000 1.450 187 c CB -0.075 42.487 42.510 0.086 0.000 2.123 187 c HN 0.788 nan 8.230 nan 0.000 0.454 188 D N 1.631 122.291 120.400 0.432 0.000 2.424 188 D HA 0.160 4.904 4.640 0.173 0.000 0.244 188 D C 1.459 177.887 176.300 0.213 0.000 1.134 188 D CA -0.139 54.001 54.000 0.233 0.000 0.881 188 D CB 0.751 41.585 40.800 0.057 0.000 1.191 188 D HN 0.593 nan 8.370 nan 0.000 0.445 189 I N 1.692 122.369 120.570 0.178 0.000 2.399 189 I HA -0.188 4.086 4.170 0.173 0.000 0.254 189 I C 1.743 178.040 176.117 0.300 0.000 1.146 189 I CA 1.518 62.968 61.300 0.249 0.000 1.412 189 I CB -0.279 37.824 38.000 0.173 0.000 1.076 189 I HN 0.312 nan 8.210 nan 0.000 0.432 190 A N 0.272 123.198 122.820 0.177 0.000 1.898 190 A HA -0.115 4.309 4.320 0.173 0.000 0.214 190 A C 1.325 178.996 177.584 0.146 0.000 1.183 190 A CA 0.914 53.019 52.037 0.114 0.000 0.622 190 A CB -0.666 18.370 19.000 0.060 0.000 0.824 190 A HN 0.480 nan 8.150 nan 0.000 0.444 191 D N 0.864 121.389 120.400 0.209 0.000 2.389 191 D HA 0.274 5.017 4.640 0.173 0.000 0.278 191 D C 1.412 177.845 176.300 0.222 0.000 1.398 191 D CA 0.619 54.747 54.000 0.213 0.000 1.090 191 D CB 0.420 41.393 40.800 0.289 0.000 1.108 191 D HN 0.295 nan 8.370 nan 0.000 0.532 192 A N 3.357 126.200 122.820 0.039 0.000 1.971 192 A HA -0.252 4.172 4.320 0.173 0.000 0.222 192 A C 2.336 179.843 177.584 -0.128 0.000 1.182 192 A CA 2.008 53.918 52.037 -0.212 0.000 0.649 192 A CB -0.790 17.708 19.000 -0.837 0.000 0.818 192 A HN 0.678 nan 8.150 nan 0.000 0.458 193 V N -3.322 116.559 119.914 -0.055 0.000 2.982 193 V HA -0.209 4.015 4.120 0.173 0.000 0.265 193 V C 1.789 177.867 176.094 -0.027 0.000 1.122 193 V CA 1.992 64.261 62.300 -0.051 0.000 1.143 193 V CB -1.605 30.231 31.823 0.022 0.000 0.726 193 V HN 0.554 nan 8.190 nan 0.000 0.507 194 c N -0.627 118.000 118.600 0.044 0.000 2.791 194 c HA 0.403 5.077 4.570 0.173 0.000 0.270 194 c C 1.387 175.352 174.090 -0.208 0.000 1.257 194 c CA -0.132 56.153 56.329 -0.073 0.000 1.699 194 c CB -1.570 40.901 42.510 -0.064 0.000 1.904 194 c HN 0.683 nan 8.230 nan 0.000 0.603 195 Y N 0.279 120.510 120.300 -0.116 0.000 2.681 195 Y HA 0.362 5.016 4.550 0.174 0.000 0.267 195 Y C 1.647 177.480 175.900 -0.111 0.000 1.166 195 Y CA 0.457 58.497 58.100 -0.101 0.000 1.209 195 Y CB -0.094 38.306 38.460 -0.101 0.000 1.161 195 Y HN 0.285 nan 8.280 nan 0.000 0.534 196 G N 0.958 109.736 108.800 -0.036 0.000 2.198 196 G HA2 -0.259 3.805 3.960 0.173 0.000 0.257 196 G HA3 -0.259 3.805 3.960 0.173 0.000 0.257 196 G C 0.168 175.030 174.900 -0.063 0.000 1.042 196 G CA 0.768 45.829 45.100 -0.065 0.000 0.791 196 G HN 0.443 nan 8.290 nan 0.000 0.502 197 T N -1.601 112.888 114.554 -0.109 0.000 2.787 197 T HA 0.704 5.158 4.350 0.173 0.000 0.297 197 T C -1.795 172.767 174.700 -0.230 0.000 1.221 197 T CA -0.668 61.349 62.100 -0.138 0.000 1.006 197 T CB 1.393 70.189 68.868 -0.119 0.000 1.328 197 T HN 0.564 nan 8.240 nan 0.000 0.509 198 L N 3.021 124.142 121.223 -0.170 0.000 2.406 198 L HA 0.624 5.067 4.340 0.173 0.000 0.270 198 L C -1.261 175.714 176.870 0.175 0.000 0.982 198 L CA -0.592 54.160 54.840 -0.146 0.000 0.843 198 L CB 0.926 42.759 42.059 -0.377 0.000 1.225 198 L HN 0.539 nan 8.230 nan 0.000 0.412 199 F N 4.067 124.045 119.950 0.046 0.000 2.425 199 F HA 0.551 5.182 4.527 0.175 0.000 0.331 199 F C 0.552 176.400 175.800 0.081 0.000 1.085 199 F CA -1.349 56.695 58.000 0.074 0.000 1.028 199 F CB 1.322 40.355 39.000 0.054 0.000 1.177 199 F HN 0.167 nan 8.300 nan 0.000 0.487 200 I N 5.118 125.863 120.570 0.291 0.000 2.495 200 I HA 0.439 4.713 4.170 0.173 0.000 0.277 200 I C -1.113 175.083 176.117 0.132 0.000 1.045 200 I CA -0.391 61.026 61.300 0.194 0.000 1.135 200 I CB 1.129 39.258 38.000 0.216 0.000 1.241 200 I HN 0.544 nan 8.210 nan 0.000 0.469 201 L N 5.144 126.436 121.223 0.115 0.000 2.794 201 L HA 0.691 5.135 4.340 0.173 0.000 0.261 201 L C -2.956 173.952 176.870 0.063 0.000 0.989 201 L CA -1.556 53.327 54.840 0.072 0.000 0.900 201 L CB 1.352 43.444 42.059 0.056 0.000 1.473 201 L HN 0.039 nan 8.230 nan 0.000 0.414 202 P HA 0.465 nan 4.420 nan 0.000 0.263 202 P C -0.284 177.010 177.300 -0.011 0.000 1.195 202 P CA 1.086 64.186 63.100 0.001 0.000 0.762 202 P CB 0.993 32.670 31.700 -0.038 0.000 0.799 203 A N 2.059 124.883 122.820 0.007 0.000 3.757 203 A HA -0.125 4.299 4.320 0.173 0.000 0.242 203 A C -0.259 177.371 177.584 0.078 0.000 1.247 203 A CA -0.410 51.672 52.037 0.074 0.000 0.774 203 A CB -2.799 16.267 19.000 0.110 0.000 0.990 203 A HN 0.711 nan 8.150 nan 0.000 0.453 204 H N -0.302 118.836 119.070 0.112 0.000 2.886 204 H HA 0.357 5.017 4.556 0.172 0.000 0.329 204 H C 0.485 175.915 175.328 0.170 0.000 1.044 204 H CA 0.529 56.648 56.048 0.120 0.000 1.456 204 H CB 0.319 30.114 29.762 0.056 0.000 1.464 204 H HN 0.711 nan 8.280 nan 0.000 0.573 205 F N 4.459 124.527 119.950 0.197 0.000 2.604 205 F HA -0.088 4.541 4.527 0.170 0.000 0.393 205 F C 0.009 175.793 175.800 -0.027 0.000 1.043 205 F CA 0.057 58.132 58.000 0.124 0.000 1.227 205 F CB 0.142 39.190 39.000 0.080 0.000 1.016 205 F HN 0.525 nan 8.300 nan 0.000 0.556 206 L N 6.864 127.690 121.223 -0.662 0.000 2.640 206 L HA 0.054 4.498 4.340 0.173 0.000 0.230 206 L C -0.150 175.970 176.870 -1.250 0.000 1.123 206 L CA 0.102 54.407 54.840 -0.891 0.000 0.900 206 L CB -0.305 41.291 42.059 -0.772 0.000 1.146 206 L HN 0.606 nan 8.230 nan 0.000 0.484 207 Y N -1.387 118.103 120.300 -1.349 0.000 2.716 207 Y HA 0.182 4.839 4.550 0.179 0.000 0.260 207 Y C 1.829 177.300 175.900 -0.715 0.000 1.141 207 Y CA -0.573 57.033 58.100 -0.823 0.000 1.168 207 Y CB 0.163 38.326 38.460 -0.495 0.000 1.189 207 Y HN 0.009 nan 8.280 nan 0.000 0.549 208 Q N 1.006 120.439 119.800 -0.612 0.000 2.112 208 Q HA -0.184 4.260 4.340 0.173 0.000 0.206 208 Q C 2.333 178.262 176.000 -0.117 0.000 0.987 208 Q CA 2.803 58.488 55.803 -0.198 0.000 0.858 208 Q CB -0.084 28.581 28.738 -0.122 0.000 0.905 208 Q HN 0.505 nan 8.270 nan 0.000 0.420 209 T N -2.942 111.539 114.554 -0.122 0.000 3.054 209 T HA -0.002 4.452 4.350 0.173 0.000 0.259 209 T C 1.224 175.885 174.700 -0.064 0.000 1.092 209 T CA 0.742 62.800 62.100 -0.070 0.000 1.121 209 T CB -0.127 68.711 68.868 -0.050 0.000 0.912 209 T HN 0.139 nan 8.240 nan 0.000 0.489 210 D N 2.009 122.368 120.400 -0.068 0.000 2.097 210 D HA 0.065 4.809 4.640 0.173 0.000 0.197 210 D C 2.438 178.655 176.300 -0.138 0.000 0.984 210 D CA 1.545 55.458 54.000 -0.145 0.000 0.826 210 D CB -0.521 40.222 40.800 -0.096 0.000 0.973 210 D HN 0.565 nan 8.370 nan 0.000 0.460 211 A N 0.715 123.447 122.820 -0.147 0.000 1.969 211 A HA 0.024 4.448 4.320 0.173 0.000 0.218 211 A C 2.187 179.724 177.584 -0.078 0.000 1.169 211 A CA 1.964 53.876 52.037 -0.208 0.000 0.635 211 A CB -0.321 18.393 19.000 -0.477 0.000 0.810 211 A HN 0.240 nan 8.150 nan 0.000 0.445 212 A N -1.472 121.307 122.820 -0.067 0.000 2.030 212 A HA 0.367 4.791 4.320 0.173 0.000 0.215 212 A C 1.844 179.414 177.584 -0.023 0.000 1.164 212 A CA 1.467 53.479 52.037 -0.042 0.000 0.697 212 A CB -0.018 18.960 19.000 -0.037 0.000 0.827 212 A HN 0.350 nan 8.150 nan 0.000 0.457 213 V N -1.840 118.063 119.914 -0.019 0.000 3.054 213 V HA 0.182 4.406 4.120 0.173 0.000 0.227 213 V C 2.693 178.803 176.094 0.027 0.000 1.252 213 V CA 0.798 63.098 62.300 0.001 0.000 1.279 213 V CB -0.765 31.058 31.823 0.001 0.000 1.118 213 V HN 0.403 nan 8.190 nan 0.000 0.504 214 A N 0.641 123.468 122.820 0.011 0.000 1.858 214 A HA -0.099 4.325 4.320 0.173 0.000 0.216 214 A C 2.326 179.989 177.584 0.133 0.000 1.190 214 A CA 2.572 54.646 52.037 0.062 0.000 0.617 214 A CB -0.933 18.073 19.000 0.011 0.000 0.827 214 A HN 0.615 nan 8.150 nan 0.000 0.443 215 A N 0.037 122.882 122.820 0.043 0.000 1.858 215 A HA 0.001 4.425 4.320 0.173 0.000 0.216 215 A C 0.310 178.027 177.584 0.222 0.000 1.190 215 A CA 1.808 53.964 52.037 0.198 0.000 0.617 215 A CB -1.735 17.421 19.000 0.260 0.000 0.827 215 A HN 0.435 nan 8.150 nan 0.000 0.443 216 P HA -0.201 nan 4.420 nan 0.000 0.215 216 P C 1.692 179.047 177.300 0.091 0.000 1.157 216 P CA 1.725 64.872 63.100 0.077 0.000 0.874 216 P CB -0.121 31.593 31.700 0.023 0.000 0.790 217 R N -1.032 119.529 120.500 0.102 0.000 2.112 217 R HA -0.206 4.237 4.340 0.173 0.000 0.242 217 R C 2.167 178.558 176.300 0.152 0.000 1.137 217 R CA 1.863 58.027 56.100 0.107 0.000 0.944 217 R CB -1.449 28.923 30.300 0.120 0.000 0.857 217 R HN 0.131 nan 8.270 nan 0.000 0.435 218 F N 0.074 120.073 119.950 0.082 0.000 2.163 218 F HA 0.018 4.646 4.527 0.168 0.000 0.297 218 F C 1.619 177.469 175.800 0.083 0.000 1.094 218 F CA 1.201 59.255 58.000 0.089 0.000 1.290 218 F CB -0.099 38.979 39.000 0.130 0.000 1.017 218 F HN 0.006 nan 8.300 nan 0.000 0.483 219 L N 0.143 121.422 121.223 0.093 0.000 2.141 219 L HA -0.199 4.245 4.340 0.173 0.000 0.209 219 L C 2.543 179.404 176.870 -0.014 0.000 1.094 219 L CA 1.528 56.365 54.840 -0.005 0.000 0.763 219 L CB -0.792 41.342 42.059 0.124 0.000 0.908 219 L HN 0.289 nan 8.230 nan 0.000 0.437 220 Q N 0.296 120.114 119.800 0.031 0.000 2.084 220 Q HA -0.220 4.223 4.340 0.173 0.000 0.202 220 Q C 2.268 178.268 176.000 0.001 0.000 0.978 220 Q CA 1.965 57.804 55.803 0.059 0.000 0.844 220 Q CB -0.095 28.638 28.738 -0.008 0.000 0.898 220 Q HN 0.477 nan 8.270 nan 0.000 0.426 221 A N 0.564 123.335 122.820 -0.081 0.000 1.969 221 A HA -0.136 4.288 4.320 0.173 0.000 0.218 221 A C 2.013 179.502 177.584 -0.159 0.000 1.169 221 A CA 1.125 53.096 52.037 -0.111 0.000 0.635 221 A CB -0.325 18.603 19.000 -0.120 0.000 0.810 221 A HN 0.271 nan 8.150 nan 0.000 0.445 222 R N -0.375 119.971 120.500 -0.257 0.000 2.062 222 R HA 0.084 4.527 4.340 0.173 0.000 0.226 222 R C 1.907 178.140 176.300 -0.112 0.000 1.125 222 R CA 1.243 57.200 56.100 -0.239 0.000 0.966 222 R CB -0.809 29.282 30.300 -0.350 0.000 0.861 222 R HN 0.594 nan 8.270 nan 0.000 0.433 223 I N 0.842 121.371 120.570 -0.070 0.000 2.530 223 I HA -0.150 4.124 4.170 0.173 0.000 0.257 223 I C 1.262 177.369 176.117 -0.017 0.000 1.179 223 I CA 0.980 62.257 61.300 -0.038 0.000 1.440 223 I CB -0.730 37.252 38.000 -0.030 0.000 1.087 223 I HN 0.302 nan 8.210 nan 0.000 0.440 224 G N 0.000 108.797 108.800 -0.006 0.000 5.446 224 G HA2 0.000 4.064 3.960 0.173 0.000 0.244 224 G HA3 0.000 4.064 3.960 0.173 0.000 0.244 224 G CA 0.000 45.102 45.100 0.003 0.000 0.502 224 G HN 0.000 nan 8.290 nan 0.000 0.925