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 2ivz_1_B DATA FIRST_RESID 35 DATA SEQUENCE GRPIGVVPFQ WXXXXXAPED IGGIVAADLR NSGKFNPLDR ARLPQQPGSA DATA SEQUENCE QEVQPAAWSA LGIDAVVVGQ VTPNPDGSYN VAYQLVDTGG APGTVLAQNS DATA SEQUENCE YKVNKQWLRY AGHTASDEVF EKLTGIKGAF RTRIAYVVQT NGGQFPYELR DATA SEQUENCE VSDYDGYNQF VVHRSPQPLM SPAWSPDGSK LAYVTFESGR SALVIQTLAN DATA SEQUENCE GAVRQVASFP RHNGAPAFSP DGSKLAFALS KTGSLNLYVM DLASGQIRQV DATA SEQUENCE TDGRSNNTEP TWFPDSQNLA FTSDQAGRPQ VYKVNINGGA PQRITWEGSQ DATA SEQUENCE NQDADVSSDG KFMVMVSSNG GQQHIAKQDL ATGGVQVLSS TFLDETPSLA DATA SEQUENCE PNGTMVIYSS SQGMGSVLNL VSTDGRFKAR LPATDGQVKF PAWSPYL 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 35 G C 0.000 174.879 174.900 -0.034 0.000 0.946 35 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 36 R N 2.036 122.467 120.500 -0.115 0.000 2.404 36 R HA 0.340 4.680 4.340 0.000 0.000 0.315 36 R C -2.206 174.160 176.300 0.110 0.000 1.032 36 R CA -0.946 55.124 56.100 -0.051 0.000 0.992 36 R CB 0.314 30.495 30.300 -0.198 0.000 0.959 36 R HN 0.203 nan 8.270 nan 0.000 0.428 37 P HA 0.122 nan 4.420 nan 0.000 0.271 37 P C -0.782 176.632 177.300 0.190 0.000 1.218 37 P CA -0.029 63.161 63.100 0.149 0.000 0.780 37 P CB 0.772 32.544 31.700 0.120 0.000 0.901 38 I N 0.684 121.361 120.570 0.180 0.000 2.841 38 I HA 0.614 4.785 4.170 0.000 0.000 0.298 38 I C -0.702 175.461 176.117 0.076 0.000 1.304 38 I CA -0.827 60.543 61.300 0.117 0.000 1.019 38 I CB 2.117 40.174 38.000 0.094 0.000 1.282 38 I HN 0.414 nan 8.210 nan 0.000 0.432 39 G N 5.447 114.225 108.800 -0.036 0.000 2.343 39 G HA2 0.593 4.553 3.960 0.000 0.000 0.319 39 G HA3 0.593 4.553 3.960 0.000 0.000 0.319 39 G C -1.439 173.367 174.900 -0.158 0.000 1.126 39 G CA -0.336 44.704 45.100 -0.100 0.000 0.889 39 G HN 0.386 nan 8.290 nan 0.000 0.457 40 V N 3.362 123.262 119.914 -0.023 0.000 2.409 40 V HA 0.283 4.404 4.120 0.000 0.000 0.290 40 V C -0.055 176.090 176.094 0.086 0.000 1.017 40 V CA -0.709 61.592 62.300 0.002 0.000 0.841 40 V CB 1.403 33.221 31.823 -0.009 0.000 1.003 40 V HN 0.566 nan 8.190 nan 0.000 0.426 41 V N 6.960 126.937 119.914 0.105 0.000 2.509 41 V HA 0.382 4.503 4.120 0.000 0.000 0.284 41 V C -2.079 174.163 176.094 0.247 0.000 1.047 41 V CA -2.111 60.290 62.300 0.169 0.000 0.952 41 V CB 1.704 33.607 31.823 0.133 0.000 0.988 41 V HN 0.673 nan 8.190 nan 0.000 0.469 42 P HA 0.014 nan 4.420 nan 0.000 0.263 42 P C -0.535 176.980 177.300 0.359 0.000 1.175 42 P CA 0.116 63.349 63.100 0.223 0.000 0.761 42 P CB 0.098 31.883 31.700 0.141 0.000 0.794 43 F N 1.264 121.238 119.950 0.040 0.000 2.459 43 F HA 0.144 4.671 4.527 0.000 0.000 0.346 43 F C 1.557 177.423 175.800 0.109 0.000 1.128 43 F CA -0.264 57.775 58.000 0.066 0.000 1.268 43 F CB -0.103 38.933 39.000 0.059 0.000 1.161 43 F HN 0.317 nan 8.300 nan 0.000 0.583 44 Q N 3.885 123.816 119.800 0.217 0.000 2.311 44 Q HA 0.071 4.411 4.340 0.000 0.000 0.272 44 Q C -0.654 175.536 176.000 0.316 0.000 1.012 44 Q CA 0.177 56.097 55.803 0.195 0.000 0.891 44 Q CB 0.815 29.606 28.738 0.089 0.000 1.201 44 Q HN 0.750 nan 8.270 nan 0.000 0.391 52 P HA 0.050 nan 4.420 nan 0.000 0.222 52 P C 0.235 177.274 177.300 -0.435 0.000 1.147 52 P CA 1.369 64.141 63.100 -0.547 0.000 0.790 52 P CB 0.454 31.744 31.700 -0.684 0.000 0.780 53 E N -0.899 119.019 120.200 -0.469 0.000 2.392 53 E HA 0.262 4.612 4.350 0.000 0.000 0.279 53 E C -1.699 174.699 176.600 -0.338 0.000 0.964 53 E CA -0.630 55.552 56.400 -0.363 0.000 0.777 53 E CB 1.135 30.620 29.700 -0.358 0.000 1.249 53 E HN -0.297 nan 8.360 nan 0.000 0.449 54 D N 4.723 124.946 120.400 -0.295 0.000 2.524 54 D HA 0.144 4.784 4.640 0.000 0.000 0.222 54 D C 0.938 177.026 176.300 -0.354 0.000 1.142 54 D CA -0.172 53.668 54.000 -0.266 0.000 0.973 54 D CB 0.157 40.839 40.800 -0.198 0.000 1.025 54 D HN 0.408 nan 8.370 nan 0.000 0.519 55 I N 1.975 122.271 120.570 -0.456 0.000 2.226 55 I HA -0.138 4.032 4.170 0.000 0.000 0.245 55 I C 2.364 177.980 176.117 -0.835 0.000 1.100 55 I CA 1.006 61.891 61.300 -0.691 0.000 1.374 55 I CB -1.385 36.077 38.000 -0.896 0.000 1.057 55 I HN 0.397 nan 8.210 nan 0.000 0.413 56 G N 0.834 109.136 108.800 -0.830 0.000 2.442 56 G HA2 -0.200 3.761 3.960 0.000 0.000 0.219 56 G HA3 -0.200 3.761 3.960 0.000 0.000 0.219 56 G C 1.761 176.507 174.900 -0.257 0.000 1.141 56 G CA 0.922 45.768 45.100 -0.423 0.000 0.763 56 G HN 0.488 nan 8.290 nan 0.000 0.554 57 G N 0.965 109.622 108.800 -0.237 0.000 2.422 57 G HA2 -0.162 3.799 3.960 0.000 0.000 0.218 57 G HA3 -0.162 3.799 3.960 0.000 0.000 0.218 57 G C 1.757 176.523 174.900 -0.224 0.000 1.146 57 G CA 0.808 45.798 45.100 -0.183 0.000 0.769 57 G HN 0.460 nan 8.290 nan 0.000 0.547 58 I N 0.363 120.747 120.570 -0.310 0.000 2.252 58 I HA -0.140 4.031 4.170 0.000 0.000 0.245 58 I C 2.752 178.685 176.117 -0.307 0.000 1.102 58 I CA 0.444 61.544 61.300 -0.333 0.000 1.385 58 I CB -0.280 37.445 38.000 -0.457 0.000 1.064 58 I HN 0.024 nan 8.210 nan 0.000 0.414 59 V N 1.220 120.939 119.914 -0.325 0.000 2.295 59 V HA -0.302 3.819 4.120 0.000 0.000 0.246 59 V C 2.767 178.698 176.094 -0.271 0.000 1.049 59 V CA 2.070 64.190 62.300 -0.299 0.000 1.024 59 V CB -1.112 30.572 31.823 -0.232 0.000 0.648 59 V HN 0.491 nan 8.190 nan 0.000 0.447 60 A N 0.034 122.733 122.820 -0.202 0.000 1.902 60 A HA -0.123 4.197 4.320 0.000 0.000 0.217 60 A C 2.445 179.925 177.584 -0.174 0.000 1.181 60 A CA 2.196 54.140 52.037 -0.156 0.000 0.623 60 A CB -0.862 18.081 19.000 -0.095 0.000 0.818 60 A HN 0.578 nan 8.150 nan 0.000 0.443 61 A N 0.104 122.822 122.820 -0.171 0.000 1.883 61 A HA -0.216 4.105 4.320 0.000 0.000 0.217 61 A C 1.815 179.304 177.584 -0.158 0.000 1.186 61 A CA 2.008 53.962 52.037 -0.137 0.000 0.624 61 A CB -0.675 18.269 19.000 -0.093 0.000 0.822 61 A HN 0.471 nan 8.150 nan 0.000 0.444 62 D N 0.115 120.346 120.400 -0.281 0.000 2.084 62 D HA -0.121 4.520 4.640 0.000 0.000 0.194 62 D C 1.990 177.977 176.300 -0.522 0.000 0.990 62 D CA 1.202 54.839 54.000 -0.606 0.000 0.826 62 D CB -0.454 39.518 40.800 -1.380 0.000 0.971 62 D HN 0.446 nan 8.370 nan 0.000 0.453 63 L N 0.215 121.214 121.223 -0.373 0.000 2.083 63 L HA -0.132 4.209 4.340 0.000 0.000 0.209 63 L C 2.631 179.589 176.870 0.145 0.000 1.083 63 L CA 0.945 55.773 54.840 -0.021 0.000 0.752 63 L CB -0.286 41.654 42.059 -0.197 0.000 0.899 63 L HN -0.026 nan 8.230 nan 0.000 0.433 64 R N 0.197 120.648 120.500 -0.081 0.000 2.073 64 R HA -0.113 4.227 4.340 0.000 0.000 0.229 64 R C 2.126 178.210 176.300 -0.361 0.000 1.120 64 R CA 1.179 57.110 56.100 -0.282 0.000 0.967 64 R CB -0.017 29.961 30.300 -0.536 0.000 0.862 64 R HN 0.335 nan 8.270 nan 0.000 0.436 65 N N 0.321 118.938 118.700 -0.138 0.000 2.205 65 N HA -0.159 4.582 4.740 0.000 0.000 0.186 65 N C 1.618 177.326 175.510 0.329 0.000 1.015 65 N CA 1.760 54.949 53.050 0.232 0.000 0.862 65 N CB -0.244 38.497 38.487 0.425 0.000 0.986 65 N HN 0.313 nan 8.380 nan 0.000 0.429 66 S N -1.010 114.873 115.700 0.305 0.000 2.515 66 S HA 0.102 4.572 4.470 0.000 0.000 0.231 66 S C 1.643 176.400 174.600 0.262 0.000 0.987 66 S CA 0.945 59.322 58.200 0.294 0.000 0.936 66 S CB -0.168 63.270 63.200 0.397 0.000 0.766 66 S HN 0.449 nan 8.310 nan 0.000 0.528 67 G N 1.769 110.712 108.800 0.239 0.000 2.245 67 G HA2 -0.325 3.635 3.960 0.000 0.000 0.264 67 G HA3 -0.325 3.635 3.960 0.000 0.000 0.264 67 G C 1.026 175.988 174.900 0.103 0.000 0.985 67 G CA 0.640 45.853 45.100 0.188 0.000 0.625 67 G HN 0.503 nan 8.290 nan 0.000 0.536 68 K N -0.557 119.913 120.400 0.117 0.000 2.296 68 K HA 0.280 4.600 4.320 0.000 0.000 0.200 68 K C 0.546 176.851 176.600 -0.492 0.000 1.048 68 K CA 0.668 56.847 56.287 -0.180 0.000 0.966 68 K CB 0.072 32.444 32.500 -0.213 0.000 0.754 68 K HN 0.459 nan 8.250 nan 0.000 0.466 69 F N 0.094 120.102 119.950 0.096 0.000 2.593 69 F HA 0.318 4.845 4.527 0.000 0.000 0.320 69 F C 0.299 176.109 175.800 0.016 0.000 1.060 69 F CA -1.362 56.670 58.000 0.055 0.000 0.940 69 F CB 1.163 40.202 39.000 0.065 0.000 1.268 69 F HN -0.233 nan 8.300 nan 0.000 0.475 70 N N 2.584 121.414 118.700 0.218 0.000 2.804 70 N HA 0.407 5.147 4.740 0.000 0.000 0.251 70 N C -3.102 172.484 175.510 0.127 0.000 1.250 70 N CA -2.424 50.701 53.050 0.125 0.000 0.820 70 N CB 0.808 39.353 38.487 0.096 0.000 1.156 70 N HN 0.052 nan 8.380 nan 0.000 0.512 71 P HA 0.045 nan 4.420 nan 0.000 0.268 71 P C -0.130 177.222 177.300 0.087 0.000 1.204 71 P CA -0.535 62.609 63.100 0.074 0.000 0.768 71 P CB 0.615 32.322 31.700 0.012 0.000 0.842 72 L N 3.340 124.640 121.223 0.128 0.000 2.499 72 L HA 0.055 4.395 4.340 0.000 0.000 0.273 72 L C 0.423 177.358 176.870 0.108 0.000 1.195 72 L CA 0.099 55.023 54.840 0.139 0.000 0.882 72 L CB -0.732 41.460 42.059 0.222 0.000 1.133 72 L HN 0.346 nan 8.230 nan 0.000 0.483 73 D N 3.448 123.897 120.400 0.081 0.000 2.533 73 D HA -0.102 4.538 4.640 0.000 0.000 0.236 73 D C 1.316 177.658 176.300 0.069 0.000 1.137 73 D CA 0.559 54.597 54.000 0.064 0.000 0.867 73 D CB 0.640 41.472 40.800 0.054 0.000 1.170 73 D HN 0.607 nan 8.370 nan 0.000 0.474 74 R N 3.095 123.633 120.500 0.062 0.000 2.117 74 R HA -0.223 4.118 4.340 0.000 0.000 0.243 74 R C 1.888 178.220 176.300 0.053 0.000 1.143 74 R CA 1.651 57.791 56.100 0.067 0.000 0.968 74 R CB -0.321 30.011 30.300 0.052 0.000 0.863 74 R HN 0.602 nan 8.270 nan 0.000 0.444 75 A N 0.699 123.542 122.820 0.039 0.000 2.019 75 A HA -0.133 4.188 4.320 0.000 0.000 0.219 75 A C 1.835 179.427 177.584 0.014 0.000 1.164 75 A CA 1.269 53.322 52.037 0.026 0.000 0.644 75 A CB -0.261 18.753 19.000 0.023 0.000 0.805 75 A HN 0.350 nan 8.150 nan 0.000 0.449 76 R N -0.595 119.915 120.500 0.017 0.000 2.317 76 R HA 0.278 4.619 4.340 0.000 0.000 0.208 76 R C -0.438 175.837 176.300 -0.042 0.000 0.914 76 R CA -0.327 55.769 56.100 -0.007 0.000 1.060 76 R CB -0.152 30.151 30.300 0.006 0.000 1.015 76 R HN 0.403 nan 8.270 nan 0.000 0.498 77 L N 3.579 124.794 121.223 -0.014 0.000 2.559 77 L HA 0.032 4.372 4.340 0.000 0.000 0.274 77 L C -0.989 175.757 176.870 -0.207 0.000 1.205 77 L CA -0.901 53.899 54.840 -0.067 0.000 0.907 77 L CB 0.249 42.369 42.059 0.102 0.000 1.153 77 L HN -0.081 nan 8.230 nan 0.000 0.490 78 P HA -0.079 nan 4.420 nan 0.000 0.233 78 P C -0.345 176.783 177.300 -0.288 0.000 1.167 78 P CA 0.785 63.632 63.100 -0.422 0.000 0.770 78 P CB 0.473 31.784 31.700 -0.647 0.000 0.837 79 Q N -2.292 117.385 119.800 -0.205 0.000 2.756 79 Q HA 0.383 4.723 4.340 0.000 0.000 0.295 79 Q C -1.339 174.754 176.000 0.154 0.000 0.903 79 Q CA -0.897 54.905 55.803 -0.001 0.000 0.768 79 Q CB 0.488 29.248 28.738 0.037 0.000 1.472 79 Q HN -0.198 nan 8.270 nan 0.000 0.416 80 Q N 0.961 120.849 119.800 0.146 0.000 2.965 80 Q HA 0.345 4.686 4.340 0.000 0.000 0.288 80 Q C -2.379 173.706 176.000 0.141 0.000 0.974 80 Q CA -1.664 54.240 55.803 0.169 0.000 0.849 80 Q CB 1.417 30.230 28.738 0.124 0.000 1.280 80 Q HN 0.444 nan 8.270 nan 0.000 0.441 81 P HA 0.078 nan 4.420 nan 0.000 0.275 81 P C 0.426 177.754 177.300 0.045 0.000 1.227 81 P CA 0.055 63.215 63.100 0.100 0.000 0.781 81 P CB 1.391 33.163 31.700 0.120 0.000 0.906 82 G N 0.898 109.709 108.800 0.019 0.000 3.088 82 G HA2 0.220 4.180 3.960 0.000 0.000 0.217 82 G HA3 0.220 4.180 3.960 0.000 0.000 0.217 82 G C 0.162 175.025 174.900 -0.062 0.000 1.159 82 G CA 0.079 45.170 45.100 -0.015 0.000 0.760 82 G HN 0.718 nan 8.290 nan 0.000 0.550 83 S N -2.346 113.322 115.700 -0.053 0.000 2.625 83 S HA 0.645 5.116 4.470 0.000 0.000 0.271 83 S C 0.910 175.472 174.600 -0.064 0.000 1.161 83 S CA 0.127 58.283 58.200 -0.074 0.000 0.820 83 S CB 1.335 64.502 63.200 -0.055 0.000 1.137 83 S HN 0.467 nan 8.310 nan 0.000 0.470 84 A N 1.020 123.794 122.820 -0.077 0.000 1.933 84 A HA -0.134 4.187 4.320 0.000 0.000 0.218 84 A C 2.238 179.801 177.584 -0.035 0.000 1.175 84 A CA 1.843 53.840 52.037 -0.066 0.000 0.628 84 A CB -1.161 17.794 19.000 -0.075 0.000 0.814 84 A HN 0.941 nan 8.150 nan 0.000 0.444 85 Q N -0.391 119.392 119.800 -0.028 0.000 2.224 85 Q HA -0.156 4.184 4.340 0.000 0.000 0.203 85 Q C 1.254 177.257 176.000 0.006 0.000 0.970 85 Q CA 1.663 57.459 55.803 -0.012 0.000 0.865 85 Q CB -0.371 28.358 28.738 -0.015 0.000 0.922 85 Q HN 0.754 nan 8.270 nan 0.000 0.445 86 E N 0.817 121.023 120.200 0.010 0.000 2.435 86 E HA 0.081 4.431 4.350 0.000 0.000 0.195 86 E C -0.093 176.549 176.600 0.071 0.000 1.029 86 E CA -0.082 56.339 56.400 0.034 0.000 0.865 86 E CB 0.592 30.311 29.700 0.032 0.000 0.833 86 E HN 0.085 nan 8.360 nan 0.000 0.510 87 V N 2.419 122.371 119.914 0.063 0.000 2.585 87 V HA -0.076 4.045 4.120 0.000 0.000 0.296 87 V C 0.276 176.462 176.094 0.153 0.000 1.035 87 V CA 0.667 63.039 62.300 0.120 0.000 1.084 87 V CB 0.883 32.713 31.823 0.012 0.000 0.953 87 V HN 0.182 nan 8.190 nan 0.000 0.483 88 Q N 6.547 126.500 119.800 0.255 0.000 2.509 88 Q HA 0.236 4.576 4.340 0.000 0.000 0.236 88 Q C -1.740 174.429 176.000 0.281 0.000 1.073 88 Q CA -1.725 54.192 55.803 0.190 0.000 0.867 88 Q CB 1.416 30.224 28.738 0.115 0.000 1.181 88 Q HN 0.526 nan 8.270 nan 0.000 0.526 89 P HA -0.291 nan 4.420 nan 0.000 0.216 89 P C 1.050 178.478 177.300 0.213 0.000 1.157 89 P CA 1.663 64.895 63.100 0.220 0.000 0.880 89 P CB 0.289 32.057 31.700 0.112 0.000 0.791 90 A N -0.142 122.753 122.820 0.124 0.000 1.940 90 A HA -0.183 4.138 4.320 0.000 0.000 0.219 90 A C 2.345 179.957 177.584 0.047 0.000 1.176 90 A CA 2.289 54.371 52.037 0.076 0.000 0.631 90 A CB -1.646 17.379 19.000 0.041 0.000 0.814 90 A HN 0.218 nan 8.150 nan 0.000 0.446 91 A N -1.564 121.258 122.820 0.003 0.000 1.978 91 A HA -0.144 4.177 4.320 0.000 0.000 0.220 91 A C 1.935 179.370 177.584 -0.248 0.000 1.170 91 A CA 1.458 53.392 52.037 -0.171 0.000 0.636 91 A CB -0.739 18.078 19.000 -0.305 0.000 0.810 91 A HN 0.778 nan 8.150 nan 0.000 0.448 92 W N 0.173 121.483 121.300 0.017 0.000 2.525 92 W HA -0.012 4.648 4.660 0.000 0.000 0.288 92 W C 2.853 179.385 176.519 0.022 0.000 1.200 92 W CA 1.073 58.430 57.345 0.021 0.000 1.349 92 W CB -0.466 29.008 29.460 0.022 0.000 1.102 92 W HN 0.384 nan 8.180 nan 0.000 0.558 93 S N 0.522 116.367 115.700 0.240 0.000 2.442 93 S HA -0.098 4.372 4.470 0.000 0.000 0.236 93 S C 1.878 176.532 174.600 0.090 0.000 1.007 93 S CA 1.081 59.367 58.200 0.144 0.000 0.965 93 S CB -0.768 62.498 63.200 0.109 0.000 0.773 93 S HN 0.138 nan 8.310 nan 0.000 0.504 94 A N 1.738 124.594 122.820 0.061 0.000 1.969 94 A HA 0.248 4.569 4.320 0.000 0.000 0.218 94 A C 2.074 179.673 177.584 0.024 0.000 1.169 94 A CA 1.057 53.108 52.037 0.024 0.000 0.635 94 A CB -0.619 18.375 19.000 -0.012 0.000 0.810 94 A HN 0.592 nan 8.150 nan 0.000 0.445 95 L N -1.259 119.987 121.223 0.039 0.000 2.611 95 L HA 0.263 4.603 4.340 0.000 0.000 0.229 95 L C 1.452 178.370 176.870 0.079 0.000 1.137 95 L CA 0.426 55.293 54.840 0.045 0.000 0.901 95 L CB -0.168 41.910 42.059 0.032 0.000 1.098 95 L HN 0.532 nan 8.230 nan 0.000 0.456 96 G N 1.139 109.991 108.800 0.086 0.000 2.137 96 G HA2 -0.269 3.691 3.960 0.000 0.000 0.237 96 G HA3 -0.269 3.691 3.960 0.000 0.000 0.237 96 G C 0.015 174.982 174.900 0.113 0.000 1.002 96 G CA -0.232 44.919 45.100 0.085 0.000 0.702 96 G HN 0.300 nan 8.290 nan 0.000 0.515 97 I N 1.267 121.934 120.570 0.161 0.000 2.339 97 I HA 0.342 4.513 4.170 0.000 0.000 0.290 97 I C 0.809 177.016 176.117 0.150 0.000 0.994 97 I CA -0.461 60.949 61.300 0.183 0.000 1.191 97 I CB 1.515 39.696 38.000 0.301 0.000 1.343 97 I HN 0.203 nan 8.210 nan 0.000 0.458 98 D N 4.756 125.214 120.400 0.097 0.000 2.398 98 D HA 0.240 4.880 4.640 0.000 0.000 0.210 98 D C 0.045 176.359 176.300 0.022 0.000 1.094 98 D CA -0.013 54.026 54.000 0.065 0.000 0.839 98 D CB 0.735 41.569 40.800 0.057 0.000 0.963 98 D HN 0.379 nan 8.370 nan 0.000 0.506 99 A N -0.167 122.650 122.820 -0.007 0.000 2.520 99 A HA 0.654 4.974 4.320 0.000 0.000 0.298 99 A C -1.520 175.953 177.584 -0.185 0.000 1.051 99 A CA -0.681 51.313 52.037 -0.071 0.000 0.690 99 A CB 2.136 21.123 19.000 -0.022 0.000 1.281 99 A HN 0.020 nan 8.150 nan 0.000 0.402 100 V N 1.881 121.624 119.914 -0.285 0.000 2.638 100 V HA 0.475 4.596 4.120 0.000 0.000 0.306 100 V C -0.549 175.379 176.094 -0.277 0.000 1.052 100 V CA -0.600 61.423 62.300 -0.463 0.000 0.885 100 V CB 1.891 33.165 31.823 -0.915 0.000 0.999 100 V HN 0.741 nan 8.190 nan 0.000 0.424 101 V N 5.719 125.510 119.914 -0.204 0.000 2.407 101 V HA 0.619 4.739 4.120 0.000 0.000 0.278 101 V C 0.074 176.119 176.094 -0.083 0.000 1.037 101 V CA -0.327 61.931 62.300 -0.070 0.000 0.900 101 V CB 1.541 33.370 31.823 0.011 0.000 0.983 101 V HN 0.760 nan 8.190 nan 0.000 0.459 102 V N 2.318 122.147 119.914 -0.143 0.000 3.113 102 V HA 1.164 5.284 4.120 0.000 0.000 0.316 102 V C 0.118 175.830 176.094 -0.637 0.000 1.125 102 V CA -0.164 61.977 62.300 -0.266 0.000 1.026 102 V CB 1.790 33.495 31.823 -0.197 0.000 1.080 102 V HN 1.119 nan 8.190 nan 0.000 0.444 103 G N 0.714 108.942 108.800 -0.953 0.000 2.441 103 G HA2 0.637 4.597 3.960 0.000 0.000 0.294 103 G HA3 0.637 4.597 3.960 0.000 0.000 0.294 103 G C -2.243 172.254 174.900 -0.672 0.000 1.393 103 G CA -0.748 43.535 45.100 -1.360 0.000 0.796 103 G HN 0.920 nan 8.290 nan 0.000 0.494 104 Q N -1.167 118.470 119.800 -0.272 0.000 2.345 104 Q HA 0.648 4.988 4.340 0.000 0.000 0.275 104 Q C -0.940 175.220 176.000 0.267 0.000 1.063 104 Q CA -0.720 55.123 55.803 0.065 0.000 0.819 104 Q CB 2.986 31.735 28.738 0.017 0.000 1.356 104 Q HN 0.525 nan 8.270 nan 0.000 0.418 105 V N 1.596 121.734 119.914 0.373 0.000 2.409 105 V HA 0.812 4.932 4.120 0.000 0.000 0.291 105 V C -0.570 175.842 176.094 0.530 0.000 1.020 105 V CA -0.592 61.971 62.300 0.438 0.000 0.848 105 V CB 1.681 33.733 31.823 0.381 0.000 0.990 105 V HN 0.918 nan 8.190 nan 0.000 0.430 106 T N 3.597 118.412 114.554 0.436 0.000 2.861 106 T HA 0.670 5.021 4.350 0.000 0.000 0.287 106 T C -3.007 171.923 174.700 0.384 0.000 1.003 106 T CA -2.296 60.001 62.100 0.327 0.000 0.977 106 T CB 2.524 71.477 68.868 0.142 0.000 0.996 106 T HN 0.432 nan 8.240 nan 0.000 0.448 107 P HA 0.374 nan 4.420 nan 0.000 0.278 107 P C -0.875 176.424 177.300 -0.001 0.000 1.238 107 P CA -0.573 62.597 63.100 0.116 0.000 0.794 107 P CB 0.757 32.525 31.700 0.113 0.000 0.955 108 N N 2.416 121.065 118.700 -0.084 0.000 2.443 108 N HA 0.295 5.035 4.740 0.000 0.000 0.293 108 N C -1.699 173.772 175.510 -0.063 0.000 1.159 108 N CA -1.939 51.082 53.050 -0.049 0.000 0.904 108 N CB 0.367 38.838 38.487 -0.027 0.000 1.214 108 N HN 0.199 nan 8.380 nan 0.000 0.513 109 P HA -0.130 nan 4.420 nan 0.000 0.216 109 P C 0.494 177.774 177.300 -0.034 0.000 1.150 109 P CA 1.248 64.329 63.100 -0.031 0.000 0.837 109 P CB 0.133 31.822 31.700 -0.019 0.000 0.786 110 D N -1.583 118.798 120.400 -0.032 0.000 2.378 110 D HA 0.021 4.661 4.640 0.000 0.000 0.227 110 D C 1.445 177.721 176.300 -0.040 0.000 1.012 110 D CA 0.906 54.891 54.000 -0.025 0.000 0.905 110 D CB -0.959 39.835 40.800 -0.010 0.000 0.895 110 D HN 0.290 nan 8.370 nan 0.000 0.532 111 G N -0.318 108.432 108.800 -0.083 0.000 2.213 111 G HA2 -0.292 3.668 3.960 0.000 0.000 0.236 111 G HA3 -0.292 3.668 3.960 0.000 0.000 0.236 111 G C 0.539 175.291 174.900 -0.247 0.000 0.991 111 G CA 0.484 45.507 45.100 -0.127 0.000 0.629 111 G HN 0.823 nan 8.290 nan 0.000 0.517 112 S N -0.606 114.985 115.700 -0.183 0.000 2.632 112 S HA 0.806 5.276 4.470 0.000 0.000 0.267 112 S C -0.155 174.223 174.600 -0.370 0.000 1.193 112 S CA -0.316 57.793 58.200 -0.152 0.000 1.003 112 S CB 1.198 64.420 63.200 0.036 0.000 1.073 112 S HN 0.635 nan 8.310 nan 0.000 0.553 113 Y N -0.776 119.609 120.300 0.143 0.000 2.545 113 Y HA 0.471 5.021 4.550 0.000 0.000 0.348 113 Y C -0.381 175.619 175.900 0.166 0.000 1.002 113 Y CA -1.044 57.158 58.100 0.170 0.000 1.039 113 Y CB 1.789 40.355 38.460 0.176 0.000 1.271 113 Y HN 0.692 nan 8.280 nan 0.000 0.467 114 N N 0.519 119.420 118.700 0.335 0.000 2.408 114 N HA 0.599 5.339 4.740 0.000 0.000 0.280 114 N C -1.752 173.926 175.510 0.279 0.000 1.002 114 N CA -0.616 52.583 53.050 0.248 0.000 0.907 114 N CB 1.961 40.541 38.487 0.155 0.000 1.161 114 N HN 0.195 nan 8.380 nan 0.000 0.488 115 V N 1.709 121.793 119.914 0.284 0.000 2.334 115 V HA 0.704 4.825 4.120 0.000 0.000 0.281 115 V C -0.285 175.956 176.094 0.246 0.000 1.016 115 V CA -0.624 61.872 62.300 0.326 0.000 0.832 115 V CB 0.843 32.893 31.823 0.379 0.000 0.999 115 V HN 0.791 nan 8.190 nan 0.000 0.439 116 A N 5.472 128.403 122.820 0.185 0.000 2.350 116 A HA 0.936 5.256 4.320 0.000 0.000 0.324 116 A C -1.096 176.494 177.584 0.011 0.000 1.118 116 A CA -0.554 51.486 52.037 0.005 0.000 0.783 116 A CB 1.290 20.238 19.000 -0.087 0.000 1.236 116 A HN 1.071 nan 8.150 nan 0.000 0.457 117 Y N -0.012 120.229 120.300 -0.098 0.000 2.536 117 Y HA 0.801 5.351 4.550 0.000 0.000 0.347 117 Y C -0.840 174.965 175.900 -0.159 0.000 1.000 117 Y CA -1.166 56.830 58.100 -0.173 0.000 1.051 117 Y CB 1.510 40.038 38.460 0.114 0.000 1.259 117 Y HN 0.554 nan 8.280 nan 0.000 0.468 118 Q N 3.077 122.760 119.800 -0.194 0.000 2.323 118 Q HA 0.505 4.845 4.340 0.000 0.000 0.271 118 Q C -1.896 174.124 176.000 0.032 0.000 1.048 118 Q CA -0.767 54.913 55.803 -0.205 0.000 0.792 118 Q CB 2.850 31.466 28.738 -0.203 0.000 1.280 118 Q HN 0.829 nan 8.270 nan 0.000 0.441 119 L N 2.739 124.015 121.223 0.088 0.000 2.272 119 L HA 0.650 4.990 4.340 0.000 0.000 0.289 119 L C -1.441 175.417 176.870 -0.020 0.000 1.032 119 L CA -0.488 54.395 54.840 0.071 0.000 0.810 119 L CB 1.179 43.320 42.059 0.137 0.000 1.205 119 L HN 0.513 nan 8.230 nan 0.000 0.422 120 V N 4.819 124.689 119.914 -0.072 0.000 2.448 120 V HA 0.307 4.428 4.120 0.000 0.000 0.295 120 V C -0.173 175.869 176.094 -0.085 0.000 1.025 120 V CA -0.888 61.361 62.300 -0.086 0.000 0.859 120 V CB 1.526 33.278 31.823 -0.118 0.000 0.988 120 V HN 0.733 nan 8.190 nan 0.000 0.431 121 D N 3.497 123.869 120.400 -0.047 0.000 2.425 121 D HA 0.061 4.701 4.640 0.000 0.000 0.247 121 D C 0.614 176.899 176.300 -0.024 0.000 1.147 121 D CA 0.348 54.331 54.000 -0.027 0.000 0.879 121 D CB 1.668 42.462 40.800 -0.009 0.000 1.179 121 D HN 0.776 nan 8.370 nan 0.000 0.456 122 T N 0.528 115.077 114.554 -0.009 0.000 3.339 122 T HA 0.448 4.798 4.350 0.000 0.000 0.292 122 T C 0.681 175.418 174.700 0.060 0.000 1.012 122 T CA -0.260 61.861 62.100 0.035 0.000 0.937 122 T CB 0.714 69.618 68.868 0.060 0.000 1.164 122 T HN 0.315 nan 8.240 nan 0.000 0.509 123 G N 1.294 110.118 108.800 0.040 0.000 2.694 123 G HA2 0.522 4.482 3.960 0.000 0.000 0.212 123 G HA3 0.522 4.482 3.960 0.000 0.000 0.212 123 G C 1.210 176.129 174.900 0.032 0.000 2.030 123 G CA 0.128 45.253 45.100 0.041 0.000 0.731 123 G HN 0.321 nan 8.290 nan 0.000 0.795 124 G N -0.105 108.710 108.800 0.024 0.000 2.623 124 G HA2 0.381 4.341 3.960 0.000 0.000 0.214 124 G HA3 0.381 4.341 3.960 0.000 0.000 0.214 124 G C 0.725 175.634 174.900 0.015 0.000 1.138 124 G CA 1.318 46.429 45.100 0.019 0.000 0.794 124 G HN 1.009 nan 8.290 nan 0.000 0.535 125 A N 0.915 123.743 122.820 0.013 0.000 3.218 125 A HA 0.676 4.996 4.320 0.000 0.000 0.321 125 A C -2.725 174.864 177.584 0.008 0.000 1.012 125 A CA -1.207 50.835 52.037 0.008 0.000 0.948 125 A CB 0.774 19.776 19.000 0.004 0.000 1.050 125 A HN 0.060 nan 8.150 nan 0.000 0.492 126 P HA 0.252 nan 4.420 nan 0.000 0.263 126 P C 1.212 178.519 177.300 0.011 0.000 1.195 126 P CA 2.099 65.211 63.100 0.020 0.000 0.762 126 P CB 0.761 32.480 31.700 0.031 0.000 0.799 127 G N 1.938 110.740 108.800 0.003 0.000 2.225 127 G HA2 -0.233 3.727 3.960 0.000 0.000 0.254 127 G HA3 -0.233 3.727 3.960 0.000 0.000 0.254 127 G C 0.354 175.243 174.900 -0.019 0.000 0.988 127 G CA 0.119 45.215 45.100 -0.006 0.000 0.625 127 G HN 0.576 nan 8.290 nan 0.000 0.527 128 T N 1.143 115.688 114.554 -0.016 0.000 2.930 128 T HA 0.433 4.784 4.350 0.000 0.000 0.306 128 T C 0.621 175.303 174.700 -0.030 0.000 1.045 128 T CA 0.075 62.163 62.100 -0.020 0.000 1.134 128 T CB 2.236 71.096 68.868 -0.012 0.000 0.961 128 T HN 0.484 nan 8.240 nan 0.000 0.545 129 V N 5.232 125.123 119.914 -0.037 0.000 2.385 129 V HA 0.139 4.260 4.120 0.000 0.000 0.269 129 V C 1.272 177.347 176.094 -0.031 0.000 1.043 129 V CA -0.083 62.189 62.300 -0.047 0.000 0.906 129 V CB 0.554 32.335 31.823 -0.070 0.000 0.995 129 V HN 0.810 nan 8.190 nan 0.000 0.467 130 L N 3.980 125.194 121.223 -0.016 0.000 2.179 130 L HA 0.355 4.695 4.340 0.000 0.000 0.208 130 L C 0.982 177.864 176.870 0.019 0.000 1.096 130 L CA 1.168 56.011 54.840 0.005 0.000 0.779 130 L CB -0.035 42.034 42.059 0.016 0.000 0.922 130 L HN 0.777 nan 8.230 nan 0.000 0.443 131 A N -0.242 122.593 122.820 0.025 0.000 2.605 131 A HA 0.659 4.980 4.320 0.000 0.000 0.294 131 A C -1.560 175.968 177.584 -0.094 0.000 1.062 131 A CA -0.521 51.541 52.037 0.042 0.000 0.682 131 A CB 1.471 20.576 19.000 0.176 0.000 1.278 131 A HN 0.116 nan 8.150 nan 0.000 0.410 132 Q N 1.007 120.639 119.800 -0.280 0.000 2.578 132 Q HA 0.742 5.082 4.340 0.000 0.000 0.284 132 Q C -1.744 173.875 176.000 -0.634 0.000 0.960 132 Q CA -1.010 54.348 55.803 -0.743 0.000 0.809 132 Q CB 1.689 30.158 28.738 -0.449 0.000 1.462 132 Q HN 0.695 nan 8.270 nan 0.000 0.392 133 N N -0.362 117.833 118.700 -0.843 0.000 3.227 133 N HA 0.541 5.281 4.740 0.000 0.000 0.241 133 N C -2.093 173.061 175.510 -0.595 0.000 1.480 133 N CA -0.179 52.571 53.050 -0.501 0.000 0.886 133 N CB 2.533 40.862 38.487 -0.263 0.000 1.406 133 N HN 0.629 nan 8.380 nan 0.000 0.514 134 S N 0.260 115.594 115.700 -0.610 0.000 2.548 134 S HA 0.737 5.207 4.470 0.000 0.000 0.276 134 S C -1.984 172.310 174.600 -0.509 0.000 1.129 134 S CA -0.422 57.486 58.200 -0.487 0.000 0.931 134 S CB 0.289 63.368 63.200 -0.200 0.000 1.068 134 S HN 0.349 nan 8.310 nan 0.000 0.480 135 Y N 1.988 122.377 120.300 0.147 0.000 2.376 135 Y HA 0.514 5.064 4.550 0.000 0.000 0.340 135 Y C 0.031 176.026 175.900 0.159 0.000 0.965 135 Y CA -0.997 57.196 58.100 0.154 0.000 1.078 135 Y CB 1.352 39.926 38.460 0.191 0.000 1.193 135 Y HN 0.613 nan 8.280 nan 0.000 0.452 136 K N 3.791 124.356 120.400 0.275 0.000 2.262 136 K HA 0.673 4.993 4.320 0.000 0.000 0.282 136 K C -1.254 175.482 176.600 0.226 0.000 1.066 136 K CA -0.447 55.967 56.287 0.213 0.000 0.901 136 K CB 0.361 32.943 32.500 0.136 0.000 1.089 136 K HN 0.614 nan 8.250 nan 0.000 0.476 137 V N 0.538 120.616 119.914 0.274 0.000 3.049 137 V HA 0.499 4.619 4.120 0.000 0.000 0.309 137 V C -0.724 175.580 176.094 0.350 0.000 1.148 137 V CA -1.394 61.083 62.300 0.295 0.000 0.990 137 V CB 1.750 33.785 31.823 0.353 0.000 1.039 137 V HN 0.669 nan 8.190 nan 0.000 0.430 138 N N 1.777 120.695 118.700 0.362 0.000 2.399 138 N HA 0.224 4.964 4.740 0.000 0.000 0.250 138 N C 0.933 176.663 175.510 0.367 0.000 1.272 138 N CA -0.418 52.850 53.050 0.364 0.000 0.928 138 N CB 0.854 39.559 38.487 0.364 0.000 1.158 138 N HN 0.857 nan 8.380 nan 0.000 0.463 139 K N 1.010 121.615 120.400 0.341 0.000 2.074 139 K HA -0.190 4.130 4.320 0.000 0.000 0.209 139 K C 1.396 177.999 176.600 0.005 0.000 1.048 139 K CA 1.420 57.806 56.287 0.165 0.000 0.926 139 K CB 0.021 32.636 32.500 0.191 0.000 0.713 139 K HN 0.634 nan 8.250 nan 0.000 0.444 140 Q N -1.349 118.426 119.800 -0.041 0.000 2.436 140 Q HA -0.148 4.192 4.340 0.000 0.000 0.209 140 Q C 0.763 176.479 176.000 -0.474 0.000 0.965 140 Q CA 0.998 56.638 55.803 -0.273 0.000 0.910 140 Q CB -0.353 28.164 28.738 -0.368 0.000 0.980 140 Q HN 0.398 nan 8.270 nan 0.000 0.491 141 W N 0.513 121.839 121.300 0.043 0.000 3.123 141 W HA 0.379 5.039 4.660 0.000 0.000 0.383 141 W C 1.430 178.006 176.519 0.095 0.000 1.102 141 W CA -0.597 56.788 57.345 0.067 0.000 1.865 141 W CB 0.274 29.749 29.460 0.025 0.000 1.111 141 W HN -0.008 nan 8.180 nan 0.000 0.621 142 L N 0.314 121.610 121.223 0.121 0.000 2.056 142 L HA -0.163 4.177 4.340 0.000 0.000 0.207 142 L C 2.559 179.395 176.870 -0.057 0.000 1.078 142 L CA 1.452 56.297 54.840 0.008 0.000 0.749 142 L CB -0.434 41.523 42.059 -0.170 0.000 0.901 142 L HN -0.015 nan 8.230 nan 0.000 0.433 143 R N -1.090 119.345 120.500 -0.109 0.000 2.081 143 R HA -0.230 4.110 4.340 0.000 0.000 0.235 143 R C 2.292 178.479 176.300 -0.189 0.000 1.131 143 R CA 1.824 57.771 56.100 -0.256 0.000 0.960 143 R CB -0.680 29.462 30.300 -0.262 0.000 0.856 143 R HN 0.320 nan 8.270 nan 0.000 0.436 144 Y N 1.494 121.815 120.300 0.036 0.000 2.165 144 Y HA -0.258 4.292 4.550 0.001 0.000 0.286 144 Y C 2.340 178.277 175.900 0.062 0.000 1.155 144 Y CA 1.481 59.708 58.100 0.211 0.000 1.164 144 Y CB -0.249 38.492 38.460 0.468 0.000 0.978 144 Y HN 0.063 nan 8.280 nan 0.000 0.513 145 A N 0.251 123.149 122.820 0.130 0.000 1.902 145 A HA -0.104 4.216 4.320 0.000 0.000 0.217 145 A C 2.464 179.982 177.584 -0.110 0.000 1.181 145 A CA 1.701 53.719 52.037 -0.031 0.000 0.623 145 A CB -1.726 17.397 19.000 0.205 0.000 0.818 145 A HN 0.613 nan 8.150 nan 0.000 0.443 146 G N -1.001 107.697 108.800 -0.170 0.000 2.421 146 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 146 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 146 G C 1.361 176.110 174.900 -0.252 0.000 1.171 146 G CA 1.218 46.155 45.100 -0.272 0.000 0.775 146 G HN 0.777 nan 8.290 nan 0.000 0.543 147 H N -0.186 118.779 119.070 -0.174 0.000 2.421 147 H HA -0.028 4.528 4.556 0.000 0.000 0.298 147 H C 2.856 178.084 175.328 -0.167 0.000 1.087 147 H CA 1.314 57.286 56.048 -0.126 0.000 1.330 147 H CB 0.179 29.921 29.762 -0.033 0.000 1.388 147 H HN 0.318 nan 8.280 nan 0.000 0.526 148 T N 0.203 114.608 114.554 -0.248 0.000 2.770 148 T HA -0.109 4.241 4.350 0.000 0.000 0.263 148 T C 2.410 177.044 174.700 -0.110 0.000 1.039 148 T CA 0.891 62.794 62.100 -0.328 0.000 1.142 148 T CB -0.383 68.019 68.868 -0.777 0.000 0.868 148 T HN 0.471 nan 8.240 nan 0.000 0.435 149 A N 1.826 124.614 122.820 -0.053 0.000 1.883 149 A HA -0.145 4.175 4.320 0.000 0.000 0.217 149 A C 2.616 180.034 177.584 -0.278 0.000 1.186 149 A CA 2.156 54.088 52.037 -0.175 0.000 0.624 149 A CB -1.098 17.854 19.000 -0.081 0.000 0.822 149 A HN 0.444 nan 8.150 nan 0.000 0.444 150 S N 0.171 115.780 115.700 -0.151 0.000 2.365 150 S HA -0.194 4.276 4.470 0.000 0.000 0.225 150 S C 1.677 176.401 174.600 0.206 0.000 1.039 150 S CA 1.548 59.694 58.200 -0.090 0.000 1.033 150 S CB -0.520 62.514 63.200 -0.277 0.000 0.887 150 S HN 0.612 nan 8.310 nan 0.000 0.447 151 D N 1.031 121.588 120.400 0.262 0.000 2.117 151 D HA -0.086 4.554 4.640 0.000 0.000 0.197 151 D C 2.092 178.512 176.300 0.200 0.000 0.987 151 D CA 1.010 55.164 54.000 0.257 0.000 0.829 151 D CB -0.317 40.551 40.800 0.113 0.000 0.961 151 D HN 0.525 nan 8.370 nan 0.000 0.460 152 E N 0.130 120.394 120.200 0.106 0.000 2.031 152 E HA -0.121 4.229 4.350 0.000 0.000 0.193 152 E C 2.329 178.982 176.600 0.089 0.000 0.994 152 E CA 0.752 57.221 56.400 0.113 0.000 0.800 152 E CB 0.025 29.834 29.700 0.181 0.000 0.752 152 E HN 0.088 nan 8.360 nan 0.000 0.447 153 V N 1.146 121.049 119.914 -0.019 0.000 2.295 153 V HA -0.253 3.868 4.120 0.000 0.000 0.246 153 V C 2.051 178.179 176.094 0.056 0.000 1.049 153 V CA 1.802 64.084 62.300 -0.030 0.000 1.024 153 V CB -0.541 31.178 31.823 -0.172 0.000 0.648 153 V HN 0.221 nan 8.190 nan 0.000 0.447 154 F N 1.094 121.052 119.950 0.014 0.000 2.095 154 F HA -0.231 4.296 4.527 0.001 0.000 0.298 154 F C 2.531 178.418 175.800 0.145 0.000 1.104 154 F CA 2.426 60.514 58.000 0.147 0.000 1.232 154 F CB -0.196 38.979 39.000 0.291 0.000 0.987 154 F HN 0.214 nan 8.300 nan 0.000 0.475 155 E N -0.062 120.246 120.200 0.181 0.000 2.106 155 E HA -0.258 4.092 4.350 0.000 0.000 0.192 155 E C 2.176 178.782 176.600 0.011 0.000 0.984 155 E CA 1.061 57.498 56.400 0.062 0.000 0.806 155 E CB -0.121 29.641 29.700 0.103 0.000 0.750 155 E HN 0.198 nan 8.360 nan 0.000 0.458 156 K N 0.504 120.930 120.400 0.044 0.000 2.063 156 K HA -0.104 4.217 4.320 0.000 0.000 0.208 156 K C 1.819 178.430 176.600 0.019 0.000 1.048 156 K CA 1.373 57.683 56.287 0.039 0.000 0.928 156 K CB -0.111 32.427 32.500 0.064 0.000 0.713 156 K HN 0.199 nan 8.250 nan 0.000 0.442 157 L N -0.642 120.594 121.223 0.023 0.000 2.477 157 L HA 0.091 4.431 4.340 0.000 0.000 0.220 157 L C 1.685 178.548 176.870 -0.013 0.000 1.106 157 L CA 1.114 55.989 54.840 0.059 0.000 0.851 157 L CB -0.022 42.158 42.059 0.201 0.000 0.994 157 L HN 0.361 nan 8.230 nan 0.000 0.462 158 T N -5.604 108.864 114.554 -0.142 0.000 2.955 158 T HA 0.237 4.588 4.350 0.000 0.000 0.251 158 T C 1.472 176.069 174.700 -0.172 0.000 1.002 158 T CA 0.586 62.543 62.100 -0.239 0.000 0.970 158 T CB 0.921 69.467 68.868 -0.536 0.000 1.091 158 T HN 0.266 nan 8.240 nan 0.000 0.495 159 G N 1.806 110.527 108.800 -0.132 0.000 2.148 159 G HA2 -0.205 3.755 3.960 0.000 0.000 0.254 159 G HA3 -0.205 3.755 3.960 0.000 0.000 0.254 159 G C -0.039 174.831 174.900 -0.050 0.000 0.981 159 G CA 0.319 45.378 45.100 -0.068 0.000 0.670 159 G HN 0.700 nan 8.290 nan 0.000 0.528 160 I N 0.446 120.966 120.570 -0.083 0.000 2.359 160 I HA 0.327 4.497 4.170 0.000 0.000 0.294 160 I C 0.811 177.029 176.117 0.167 0.000 0.987 160 I CA -0.919 60.412 61.300 0.052 0.000 1.225 160 I CB 1.559 39.634 38.000 0.125 0.000 1.366 160 I HN 0.051 nan 8.210 nan 0.000 0.466 161 K N 3.973 124.445 120.400 0.120 0.000 2.489 161 K HA 0.144 4.464 4.320 0.000 0.000 0.278 161 K C 0.359 177.047 176.600 0.148 0.000 1.000 161 K CA -0.041 56.285 56.287 0.066 0.000 1.012 161 K CB 0.545 32.971 32.500 -0.122 0.000 0.903 161 K HN 0.860 nan 8.250 nan 0.000 0.485 162 G N 1.802 110.653 108.800 0.086 0.000 2.483 162 G HA2 0.379 4.339 3.960 0.000 0.000 0.248 162 G HA3 0.379 4.339 3.960 0.000 0.000 0.248 162 G C 0.079 174.826 174.900 -0.253 0.000 1.248 162 G CA -0.128 44.862 45.100 -0.182 0.000 0.838 162 G HN 0.731 nan 8.290 nan 0.000 0.566 163 A N 1.349 123.755 122.820 -0.690 0.000 2.589 163 A HA 0.459 4.779 4.320 0.000 0.000 0.283 163 A C 1.005 178.279 177.584 -0.517 0.000 1.187 163 A CA -0.349 51.417 52.037 -0.452 0.000 0.957 163 A CB 0.061 18.728 19.000 -0.555 0.000 1.175 163 A HN 0.495 nan 8.150 nan 0.000 0.532 164 F N 0.259 120.049 119.950 -0.266 0.000 2.604 164 F HA 0.088 4.616 4.527 0.000 0.000 0.298 164 F C 1.961 177.632 175.800 -0.215 0.000 1.131 164 F CA 0.744 58.555 58.000 -0.315 0.000 1.457 164 F CB -0.135 38.775 39.000 -0.150 0.000 1.095 164 F HN 0.164 nan 8.300 nan 0.000 0.574 165 R N 0.047 120.576 120.500 0.048 0.000 2.426 165 R HA 0.116 4.456 4.340 0.000 0.000 0.263 165 R C 0.697 177.098 176.300 0.167 0.000 0.961 165 R CA 0.127 56.293 56.100 0.110 0.000 1.086 165 R CB -0.252 30.096 30.300 0.081 0.000 1.186 165 R HN 0.216 nan 8.270 nan 0.000 0.537 166 T N -1.877 112.760 114.554 0.139 0.000 2.824 166 T HA 0.453 4.804 4.350 0.000 0.000 0.277 166 T C 0.385 175.163 174.700 0.130 0.000 0.975 166 T CA -0.711 61.470 62.100 0.135 0.000 0.966 166 T CB 1.803 70.800 68.868 0.215 0.000 1.054 166 T HN 0.037 nan 8.240 nan 0.000 0.533 167 R N -0.412 120.085 120.500 -0.006 0.000 2.888 167 R HA 0.761 5.102 4.340 0.000 0.000 0.264 167 R C -0.700 175.551 176.300 -0.081 0.000 1.045 167 R CA -1.047 55.062 56.100 0.015 0.000 0.962 167 R CB 1.794 32.179 30.300 0.142 0.000 1.210 167 R HN 0.844 nan 8.270 nan 0.000 0.479 168 I N -1.929 118.697 120.570 0.092 0.000 2.828 168 I HA 0.841 5.011 4.170 0.000 0.000 0.302 168 I C -0.939 175.415 176.117 0.396 0.000 1.101 168 I CA -1.093 60.325 61.300 0.196 0.000 1.031 168 I CB 2.407 40.390 38.000 -0.028 0.000 1.231 168 I HN 0.586 nan 8.210 nan 0.000 0.427 169 A N 3.961 127.034 122.820 0.422 0.000 2.355 169 A HA 0.960 5.280 4.320 0.000 0.000 0.324 169 A C -1.272 176.356 177.584 0.073 0.000 1.117 169 A CA -0.480 51.544 52.037 -0.023 0.000 0.785 169 A CB 1.149 19.941 19.000 -0.347 0.000 1.254 169 A HN 0.952 nan 8.150 nan 0.000 0.453 170 Y N -1.969 118.307 120.300 -0.040 0.000 2.713 170 Y HA 0.635 5.185 4.550 0.000 0.000 0.335 170 Y C -1.221 174.687 175.900 0.013 0.000 1.222 170 Y CA -1.506 56.611 58.100 0.028 0.000 1.061 170 Y CB 0.735 39.207 38.460 0.020 0.000 1.314 170 Y HN 0.415 nan 8.280 nan 0.000 0.453 171 V N 2.350 122.442 119.914 0.296 0.000 2.417 171 V HA 0.634 4.755 4.120 0.000 0.000 0.291 171 V C -0.586 175.676 176.094 0.280 0.000 1.024 171 V CA -0.824 61.613 62.300 0.229 0.000 0.861 171 V CB 1.299 33.305 31.823 0.306 0.000 0.985 171 V HN 0.668 nan 8.190 nan 0.000 0.436 172 V N 4.626 124.660 119.914 0.201 0.000 2.459 172 V HA 0.444 4.564 4.120 0.000 0.000 0.295 172 V C -0.108 176.029 176.094 0.071 0.000 1.029 172 V CA -0.553 61.833 62.300 0.143 0.000 0.874 172 V CB 1.674 33.568 31.823 0.118 0.000 0.985 172 V HN 0.932 nan 8.190 nan 0.000 0.438 173 Q N 3.384 123.185 119.800 0.003 0.000 2.400 173 Q HA 0.415 4.755 4.340 0.000 0.000 0.255 173 Q C 0.103 176.000 176.000 -0.172 0.000 1.008 173 Q CA -0.445 55.231 55.803 -0.212 0.000 0.841 173 Q CB 1.487 30.103 28.738 -0.204 0.000 1.220 173 Q HN 0.989 nan 8.270 nan 0.000 0.474 174 T N 0.663 115.109 114.554 -0.180 0.000 2.814 174 T HA 0.290 4.640 4.350 0.000 0.000 0.284 174 T C 0.724 175.343 174.700 -0.136 0.000 0.998 174 T CA -0.609 61.421 62.100 -0.117 0.000 0.935 174 T CB 0.542 69.363 68.868 -0.078 0.000 1.167 174 T HN 0.523 nan 8.240 nan 0.000 0.545 175 N N 0.056 118.701 118.700 -0.091 0.000 2.268 175 N HA 0.206 4.947 4.740 0.000 0.000 0.204 175 N C 0.772 176.240 175.510 -0.070 0.000 1.124 175 N CA -0.041 52.960 53.050 -0.081 0.000 0.838 175 N CB -0.156 38.296 38.487 -0.058 0.000 0.994 175 N HN 0.851 nan 8.380 nan 0.000 0.489 176 G N -0.512 108.247 108.800 -0.069 0.000 2.340 176 G HA2 0.267 4.227 3.960 0.000 0.000 0.245 176 G HA3 0.267 4.227 3.960 0.000 0.000 0.245 176 G C 1.144 176.006 174.900 -0.062 0.000 1.294 176 G CA -0.149 44.925 45.100 -0.044 0.000 0.896 176 G HN 0.179 nan 8.290 nan 0.000 0.522 177 G N 0.848 109.614 108.800 -0.056 0.000 2.430 177 G HA2 -0.121 3.840 3.960 0.000 0.000 0.216 177 G HA3 -0.121 3.840 3.960 0.000 0.000 0.216 177 G C 1.401 176.228 174.900 -0.120 0.000 1.146 177 G CA 0.777 45.832 45.100 -0.075 0.000 0.793 177 G HN 0.611 nan 8.290 nan 0.000 0.537 178 Q N -1.138 118.574 119.800 -0.146 0.000 2.134 178 Q HA 0.178 4.518 4.340 0.000 0.000 0.195 178 Q C -0.151 175.471 176.000 -0.630 0.000 0.958 178 Q CA 0.485 56.066 55.803 -0.371 0.000 0.840 178 Q CB 0.192 28.745 28.738 -0.308 0.000 0.918 178 Q HN 0.400 nan 8.270 nan 0.000 0.467 179 F N -0.095 119.843 119.950 -0.021 0.000 2.660 179 F HA 0.327 4.854 4.527 0.000 0.000 0.352 179 F C -2.052 173.716 175.800 -0.054 0.000 1.257 179 F CA -1.983 56.008 58.000 -0.016 0.000 1.200 179 F CB 1.547 40.525 39.000 -0.037 0.000 1.473 179 F HN 0.079 nan 8.300 nan 0.000 0.561 180 P HA -0.077 nan 4.420 nan 0.000 0.225 180 P C -0.479 176.606 177.300 -0.359 0.000 1.156 180 P CA 1.159 64.121 63.100 -0.230 0.000 0.787 180 P CB 0.103 31.547 31.700 -0.426 0.000 0.802 181 Y N 0.230 120.571 120.300 0.067 0.000 2.330 181 Y HA 0.441 4.991 4.550 0.000 0.000 0.336 181 Y C 0.698 176.603 175.900 0.008 0.000 1.036 181 Y CA -0.563 57.567 58.100 0.050 0.000 1.125 181 Y CB 1.174 39.676 38.460 0.071 0.000 1.194 181 Y HN -0.188 nan 8.280 nan 0.000 0.469 182 E N 2.807 123.071 120.200 0.108 0.000 2.275 182 E HA 0.337 4.688 4.350 0.000 0.000 0.270 182 E C -1.720 174.844 176.600 -0.061 0.000 0.882 182 E CA -1.139 55.255 56.400 -0.009 0.000 0.758 182 E CB 2.614 32.284 29.700 -0.050 0.000 1.195 182 E HN 0.404 nan 8.360 nan 0.000 0.419 183 L N 3.486 124.613 121.223 -0.160 0.000 2.281 183 L HA 0.397 4.737 4.340 0.000 0.000 0.285 183 L C -0.709 175.933 176.870 -0.381 0.000 1.074 183 L CA 0.308 54.968 54.840 -0.300 0.000 0.817 183 L CB 0.249 42.024 42.059 -0.474 0.000 1.168 183 L HN 0.475 nan 8.230 nan 0.000 0.434 184 R N 3.222 123.380 120.500 -0.570 0.000 2.892 184 R HA 0.846 5.186 4.340 0.000 0.000 0.265 184 R C -1.502 174.214 176.300 -0.972 0.000 1.025 184 R CA -1.104 54.561 56.100 -0.725 0.000 0.982 184 R CB 2.332 32.226 30.300 -0.677 0.000 1.185 184 R HN 0.434 nan 8.270 nan 0.000 0.484 185 V N 0.910 120.248 119.914 -0.960 0.000 2.789 185 V HA 0.555 4.675 4.120 0.000 0.000 0.311 185 V C -0.608 175.209 176.094 -0.461 0.000 1.073 185 V CA -0.463 61.387 62.300 -0.750 0.000 0.921 185 V CB 2.037 33.333 31.823 -0.878 0.000 1.009 185 V HN 1.039 nan 8.190 nan 0.000 0.426 186 S N 1.658 117.327 115.700 -0.051 0.000 2.671 186 S HA 0.605 5.075 4.470 0.000 0.000 0.277 186 S C -1.270 173.412 174.600 0.136 0.000 1.165 186 S CA -1.019 57.239 58.200 0.095 0.000 0.822 186 S CB 1.868 65.166 63.200 0.164 0.000 1.150 186 S HN 0.527 nan 8.310 nan 0.000 0.479 187 D N 0.896 121.381 120.400 0.142 0.000 2.390 187 D HA 0.126 4.766 4.640 0.000 0.000 0.236 187 D C 1.128 177.415 176.300 -0.021 0.000 1.189 187 D CA 0.188 54.258 54.000 0.118 0.000 0.887 187 D CB 0.020 40.915 40.800 0.158 0.000 1.198 187 D HN 0.759 nan 8.370 nan 0.000 0.444 188 Y N 0.478 120.702 120.300 -0.127 0.000 2.315 188 Y HA -0.190 4.361 4.550 0.000 0.000 0.288 188 Y C 1.163 176.934 175.900 -0.216 0.000 1.154 188 Y CA 1.495 59.385 58.100 -0.350 0.000 1.229 188 Y CB -0.337 37.890 38.460 -0.388 0.000 0.980 188 Y HN 0.242 nan 8.280 nan 0.000 0.540 189 D N -0.718 119.050 120.400 -1.053 0.000 2.328 189 D HA 0.183 4.824 4.640 0.000 0.000 0.226 189 D C 1.770 177.938 176.300 -0.221 0.000 1.066 189 D CA 0.496 54.085 54.000 -0.685 0.000 0.861 189 D CB -0.070 40.352 40.800 -0.630 0.000 0.912 189 D HN 0.580 nan 8.370 nan 0.000 0.521 190 G N -0.949 107.734 108.800 -0.194 0.000 2.176 190 G HA2 -0.276 3.684 3.960 0.000 0.000 0.232 190 G HA3 -0.276 3.684 3.960 0.000 0.000 0.232 190 G C -0.129 174.638 174.900 -0.221 0.000 0.986 190 G CA -0.024 44.947 45.100 -0.215 0.000 0.643 190 G HN 0.388 nan 8.290 nan 0.000 0.522 191 Y N -0.043 120.213 120.300 -0.073 0.000 2.374 191 Y HA 0.488 5.038 4.550 0.000 0.000 0.322 191 Y C 1.456 177.362 175.900 0.010 0.000 1.275 191 Y CA 0.400 58.480 58.100 -0.033 0.000 1.307 191 Y CB 0.649 39.086 38.460 -0.038 0.000 1.282 191 Y HN 0.297 nan 8.280 nan 0.000 0.509 192 N N 0.346 119.144 118.700 0.164 0.000 2.758 192 N HA -0.261 4.479 4.740 0.000 0.000 0.248 192 N C -0.716 174.889 175.510 0.158 0.000 1.076 192 N CA 0.264 53.384 53.050 0.116 0.000 0.696 192 N CB -0.652 37.889 38.487 0.091 0.000 0.979 192 N HN 0.576 nan 8.380 nan 0.000 0.550 193 Q N 1.062 120.926 119.800 0.106 0.000 2.352 193 Q HA 0.400 4.741 4.340 0.000 0.000 0.260 193 Q C -0.505 175.582 176.000 0.145 0.000 0.976 193 Q CA -0.214 55.634 55.803 0.075 0.000 0.881 193 Q CB 0.471 29.239 28.738 0.049 0.000 1.235 193 Q HN 0.350 nan 8.270 nan 0.000 0.419 194 F N 0.396 120.331 119.950 -0.026 0.000 2.626 194 F HA 0.635 5.163 4.527 0.000 0.000 0.311 194 F C -1.666 174.087 175.800 -0.078 0.000 1.088 194 F CA -1.339 56.636 58.000 -0.042 0.000 0.949 194 F CB 0.830 39.815 39.000 -0.025 0.000 1.322 194 F HN 0.153 nan 8.300 nan 0.000 0.461 195 V N 3.088 123.066 119.914 0.107 0.000 2.432 195 V HA 0.214 4.334 4.120 0.000 0.000 0.275 195 V C 0.549 176.669 176.094 0.044 0.000 1.043 195 V CA -0.371 61.908 62.300 -0.036 0.000 0.925 195 V CB 0.971 32.774 31.823 -0.034 0.000 0.985 195 V HN 0.922 nan 8.190 nan 0.000 0.466 196 V N 3.095 122.949 119.914 -0.100 0.000 2.492 196 V HA 0.104 4.224 4.120 0.000 0.000 0.241 196 V C 0.423 176.532 176.094 0.025 0.000 1.041 196 V CA 1.099 63.380 62.300 -0.032 0.000 1.057 196 V CB -0.270 31.437 31.823 -0.193 0.000 0.711 196 V HN 0.975 nan 8.190 nan 0.000 0.468 197 H N -0.375 118.592 119.070 -0.171 0.000 3.038 197 H HA 0.620 5.177 4.556 0.000 0.000 0.362 197 H C -0.662 174.602 175.328 -0.106 0.000 1.167 197 H CA -0.836 55.134 56.048 -0.131 0.000 1.197 197 H CB 1.400 31.070 29.762 -0.155 0.000 1.840 197 H HN 0.138 nan 8.280 nan 0.000 0.540 198 R N 3.494 123.592 120.500 -0.669 0.000 2.494 198 R HA 0.665 5.005 4.340 0.000 0.000 0.305 198 R C -1.329 174.663 176.300 -0.513 0.000 0.959 198 R CA -0.562 55.265 56.100 -0.455 0.000 0.864 198 R CB 1.369 31.412 30.300 -0.429 0.000 1.159 198 R HN 0.541 nan 8.270 nan 0.000 0.446 199 S N 3.716 119.401 115.700 -0.025 0.000 2.540 199 S HA 0.467 4.937 4.470 0.000 0.000 0.275 199 S C -2.249 172.598 174.600 0.412 0.000 1.123 199 S CA -1.662 56.664 58.200 0.210 0.000 0.907 199 S CB 1.917 65.241 63.200 0.207 0.000 1.081 199 S HN 0.596 nan 8.310 nan 0.000 0.476 200 P HA 0.082 nan 4.420 nan 0.000 0.229 200 P C -0.252 177.190 177.300 0.237 0.000 1.160 200 P CA 0.748 63.932 63.100 0.141 0.000 0.777 200 P CB 0.196 31.859 31.700 -0.062 0.000 0.814 201 Q N -0.409 119.517 119.800 0.210 0.000 2.297 201 Q HA 0.447 4.788 4.340 0.000 0.000 0.268 201 Q C -2.578 173.270 176.000 -0.254 0.000 1.045 201 Q CA -2.892 52.953 55.803 0.071 0.000 0.861 201 Q CB 0.162 28.965 28.738 0.109 0.000 1.344 201 Q HN -0.042 nan 8.270 nan 0.000 0.452 202 P HA 0.012 nan 4.420 nan 0.000 0.264 202 P C -0.681 176.458 177.300 -0.268 0.000 1.179 202 P CA 0.621 63.119 63.100 -1.003 0.000 0.763 202 P CB 0.385 31.665 31.700 -0.700 0.000 0.806 203 L N 3.513 124.607 121.223 -0.216 0.000 2.362 203 L HA 0.614 4.954 4.340 0.000 0.000 0.271 203 L C 0.169 177.007 176.870 -0.053 0.000 1.002 203 L CA -0.588 54.271 54.840 0.030 0.000 0.818 203 L CB 1.575 43.675 42.059 0.069 0.000 1.298 203 L HN 0.296 nan 8.230 nan 0.000 0.420 204 M N 0.350 119.861 119.600 -0.148 0.000 2.575 204 M HA 0.333 4.814 4.480 0.000 0.000 0.284 204 M C -0.076 175.861 176.300 -0.605 0.000 1.253 204 M CA -0.747 54.131 55.300 -0.704 0.000 0.861 204 M CB 2.285 34.553 32.600 -0.554 0.000 1.733 204 M HN 0.516 nan 8.290 nan 0.000 0.462 205 S N 0.744 115.801 115.700 -1.072 0.000 3.405 205 S HA -0.084 4.386 4.470 0.000 0.000 0.373 205 S C -2.361 172.226 174.600 -0.022 0.000 0.939 205 S CA -0.059 57.958 58.200 -0.306 0.000 1.295 205 S CB -1.942 61.164 63.200 -0.156 0.000 0.919 205 S HN 0.468 nan 8.310 nan 0.000 0.535 206 P HA 0.462 nan 4.420 nan 0.000 0.269 206 P C -0.465 176.897 177.300 0.103 0.000 1.215 206 P CA -0.132 62.995 63.100 0.046 0.000 0.780 206 P CB 0.776 32.426 31.700 -0.083 0.000 0.898 207 A N 2.485 125.384 122.820 0.131 0.000 2.427 207 A HA 0.525 4.845 4.320 0.000 0.000 0.298 207 A C -1.526 176.267 177.584 0.348 0.000 1.036 207 A CA -0.649 51.559 52.037 0.285 0.000 0.701 207 A CB 0.695 19.893 19.000 0.330 0.000 1.250 207 A HN 0.417 nan 8.150 nan 0.000 0.412 208 W N 2.157 123.628 121.300 0.286 0.000 2.261 208 W HA 0.464 5.125 4.660 0.001 0.000 0.323 208 W C 1.083 177.575 176.519 -0.045 0.000 1.243 208 W CA 0.410 57.837 57.345 0.136 0.000 1.210 208 W CB 1.360 30.879 29.460 0.097 0.000 1.149 208 W HN 0.813 nan 8.180 nan 0.000 0.562 209 S N 3.193 118.735 115.700 -0.265 0.000 2.579 209 S HA 0.121 4.591 4.470 0.000 0.000 0.275 209 S C -1.442 173.061 174.600 -0.161 0.000 1.345 209 S CA -0.973 56.751 58.200 -0.795 0.000 1.031 209 S CB 1.073 63.725 63.200 -0.914 0.000 0.892 209 S HN 0.405 nan 8.310 nan 0.000 0.529 210 P HA -0.064 nan 4.420 nan 0.000 0.226 210 P C 0.523 177.810 177.300 -0.022 0.000 1.153 210 P CA 1.078 64.160 63.100 -0.030 0.000 0.777 210 P CB -0.222 31.463 31.700 -0.024 0.000 0.794 211 D N -1.273 119.106 120.400 -0.036 0.000 2.340 211 D HA 0.080 4.720 4.640 0.000 0.000 0.220 211 D C 1.443 177.765 176.300 0.036 0.000 1.039 211 D CA 0.419 54.418 54.000 -0.001 0.000 0.866 211 D CB -1.051 39.743 40.800 -0.009 0.000 0.913 211 D HN 0.186 nan 8.370 nan 0.000 0.523 212 G N 0.402 109.244 108.800 0.072 0.000 2.155 212 G HA2 -0.362 3.599 3.960 0.000 0.000 0.257 212 G HA3 -0.362 3.599 3.960 0.000 0.000 0.257 212 G C 1.076 176.151 174.900 0.292 0.000 0.983 212 G CA 1.002 46.226 45.100 0.206 0.000 0.676 212 G HN 0.697 nan 8.290 nan 0.000 0.528 213 S N -1.480 114.308 115.700 0.148 0.000 2.486 213 S HA 0.385 4.855 4.470 0.000 0.000 0.220 213 S C 0.851 175.504 174.600 0.087 0.000 1.011 213 S CA 1.018 59.287 58.200 0.115 0.000 0.921 213 S CB 0.537 63.766 63.200 0.049 0.000 0.785 213 S HN 0.600 nan 8.310 nan 0.000 0.517 214 K N 0.305 120.725 120.400 0.033 0.000 2.443 214 K HA 0.649 4.969 4.320 0.000 0.000 0.251 214 K C -1.589 174.986 176.600 -0.043 0.000 0.972 214 K CA -0.680 55.600 56.287 -0.011 0.000 0.833 214 K CB 2.110 34.580 32.500 -0.051 0.000 1.317 214 K HN 0.072 nan 8.250 nan 0.000 0.441 215 L N 1.709 122.925 121.223 -0.013 0.000 2.356 215 L HA 0.572 4.912 4.340 0.000 0.000 0.277 215 L C -0.536 176.475 176.870 0.235 0.000 0.996 215 L CA -0.914 53.924 54.840 -0.003 0.000 0.822 215 L CB 1.926 43.865 42.059 -0.200 0.000 1.256 215 L HN 0.755 nan 8.230 nan 0.000 0.413 216 A N 3.531 126.555 122.820 0.340 0.000 2.303 216 A HA 0.834 5.155 4.320 0.000 0.000 0.317 216 A C -1.178 176.491 177.584 0.142 0.000 1.149 216 A CA -0.206 51.919 52.037 0.147 0.000 0.822 216 A CB 0.804 19.818 19.000 0.023 0.000 1.131 216 A HN 0.704 nan 8.150 nan 0.000 0.493 217 Y N -1.769 118.470 120.300 -0.103 0.000 2.713 217 Y HA 0.605 5.155 4.550 0.000 0.000 0.335 217 Y C -1.226 174.573 175.900 -0.168 0.000 1.222 217 Y CA -1.488 56.534 58.100 -0.130 0.000 1.061 217 Y CB 0.653 39.035 38.460 -0.129 0.000 1.314 217 Y HN 0.410 nan 8.280 nan 0.000 0.453 218 V N 1.740 121.640 119.914 -0.023 0.000 2.427 218 V HA 0.642 4.763 4.120 0.000 0.000 0.286 218 V C -0.182 175.904 176.094 -0.013 0.000 1.034 218 V CA -0.123 62.090 62.300 -0.145 0.000 0.893 218 V CB 1.205 32.963 31.823 -0.108 0.000 0.982 218 V HN 0.901 nan 8.190 nan 0.000 0.452 219 T N 3.565 118.022 114.554 -0.163 0.000 2.876 219 T HA 0.598 4.948 4.350 0.000 0.000 0.289 219 T C -0.287 174.288 174.700 -0.207 0.000 1.014 219 T CA -0.293 61.798 62.100 -0.014 0.000 0.986 219 T CB 0.948 69.852 68.868 0.061 0.000 1.021 219 T HN 0.376 nan 8.240 nan 0.000 0.458 220 F N 1.733 121.653 119.950 -0.049 0.000 2.647 220 F HA 0.351 4.878 4.527 0.000 0.000 0.300 220 F C 1.909 177.696 175.800 -0.022 0.000 1.106 220 F CA -0.392 57.577 58.000 -0.053 0.000 1.313 220 F CB 0.348 39.308 39.000 -0.068 0.000 1.007 220 F HN 0.664 nan 8.300 nan 0.000 0.536 221 E N 0.200 120.468 120.200 0.114 0.000 2.160 221 E HA -0.205 4.145 4.350 0.000 0.000 0.195 221 E C 2.181 178.818 176.600 0.062 0.000 0.991 221 E CA 1.653 58.120 56.400 0.112 0.000 0.810 221 E CB -0.063 29.724 29.700 0.145 0.000 0.742 221 E HN 0.335 nan 8.360 nan 0.000 0.466 222 S N -1.170 114.533 115.700 0.006 0.000 2.607 222 S HA 0.109 4.579 4.470 0.000 0.000 0.224 222 S C 1.556 176.156 174.600 0.001 0.000 0.969 222 S CA 0.476 58.666 58.200 -0.017 0.000 0.927 222 S CB 0.489 63.646 63.200 -0.072 0.000 0.772 222 S HN 0.399 nan 8.310 nan 0.000 0.533 223 G N 1.505 110.330 108.800 0.041 0.000 2.194 223 G HA2 -0.231 3.730 3.960 0.000 0.000 0.236 223 G HA3 -0.231 3.730 3.960 0.000 0.000 0.236 223 G C 0.049 175.005 174.900 0.093 0.000 0.987 223 G CA -0.035 45.105 45.100 0.067 0.000 0.635 223 G HN 0.968 nan 8.290 nan 0.000 0.520 224 R N -0.771 119.743 120.500 0.023 0.000 2.781 224 R HA 0.703 5.043 4.340 0.000 0.000 0.268 224 R C 0.025 176.086 176.300 -0.397 0.000 1.047 224 R CA -0.022 56.059 56.100 -0.031 0.000 0.925 224 R CB 0.293 30.565 30.300 -0.046 0.000 1.246 224 R HN 0.823 nan 8.270 nan 0.000 0.456 225 S N 0.223 115.533 115.700 -0.649 0.000 2.565 225 S HA 0.657 5.128 4.470 0.000 0.000 0.276 225 S C -0.135 174.089 174.600 -0.628 0.000 1.326 225 S CA -0.124 57.427 58.200 -1.082 0.000 1.045 225 S CB 1.293 63.843 63.200 -1.084 0.000 0.918 225 S HN 0.857 nan 8.310 nan 0.000 0.505 226 A N 2.270 124.722 122.820 -0.613 0.000 2.488 226 A HA 0.668 4.989 4.320 0.000 0.000 0.298 226 A C -1.250 176.053 177.584 -0.468 0.000 1.044 226 A CA -0.777 50.984 52.037 -0.460 0.000 0.693 226 A CB 1.340 20.119 19.000 -0.368 0.000 1.272 226 A HN 0.924 nan 8.150 nan 0.000 0.402 227 L N 3.088 124.036 121.223 -0.458 0.000 2.272 227 L HA 0.739 5.079 4.340 0.000 0.000 0.289 227 L C -0.205 176.382 176.870 -0.472 0.000 1.032 227 L CA -0.182 54.375 54.840 -0.471 0.000 0.810 227 L CB 1.470 43.211 42.059 -0.529 0.000 1.205 227 L HN 0.967 nan 8.230 nan 0.000 0.422 228 V N 2.813 122.399 119.914 -0.547 0.000 3.001 228 V HA 0.671 4.792 4.120 0.000 0.000 0.314 228 V C -0.499 175.305 176.094 -0.483 0.000 1.099 228 V CA -0.797 61.185 62.300 -0.529 0.000 0.989 228 V CB 2.112 33.559 31.823 -0.627 0.000 1.040 228 V HN 0.593 nan 8.190 nan 0.000 0.434 229 I N 2.239 122.641 120.570 -0.280 0.000 2.418 229 I HA 0.516 4.686 4.170 0.000 0.000 0.287 229 I C -0.463 175.622 176.117 -0.053 0.000 1.008 229 I CA -0.304 60.945 61.300 -0.086 0.000 1.104 229 I CB 1.823 39.864 38.000 0.069 0.000 1.264 229 I HN 0.831 nan 8.210 nan 0.000 0.438 230 Q N 4.510 124.333 119.800 0.039 0.000 2.307 230 Q HA 0.407 4.747 4.340 0.000 0.000 0.262 230 Q C -0.971 175.067 176.000 0.064 0.000 0.961 230 Q CA -0.563 55.282 55.803 0.070 0.000 0.882 230 Q CB 1.724 30.576 28.738 0.191 0.000 1.264 230 Q HN 0.588 nan 8.270 nan 0.000 0.446 231 T N 5.321 119.902 114.554 0.044 0.000 2.761 231 T HA 0.178 4.528 4.350 0.000 0.000 0.296 231 T C 1.333 176.067 174.700 0.056 0.000 0.934 231 T CA -0.183 61.943 62.100 0.043 0.000 1.091 231 T CB 0.484 69.371 68.868 0.032 0.000 0.896 231 T HN 0.626 nan 8.240 nan 0.000 0.515 232 L N 2.423 123.690 121.223 0.073 0.000 2.093 232 L HA -0.045 4.295 4.340 0.000 0.000 0.208 232 L C 2.882 179.803 176.870 0.084 0.000 1.085 232 L CA 1.042 55.946 54.840 0.107 0.000 0.755 232 L CB -0.696 41.465 42.059 0.169 0.000 0.904 232 L HN 0.761 nan 8.230 nan 0.000 0.435 233 A N 1.730 124.587 122.820 0.062 0.000 1.865 233 A HA -0.233 4.087 4.320 0.000 0.000 0.217 233 A C 1.943 179.539 177.584 0.020 0.000 1.191 233 A CA 2.333 54.389 52.037 0.033 0.000 0.623 233 A CB -0.636 18.382 19.000 0.029 0.000 0.826 233 A HN 0.651 nan 8.150 nan 0.000 0.444 234 N N -2.287 116.427 118.700 0.024 0.000 2.254 234 N HA 0.271 5.011 4.740 0.000 0.000 0.190 234 N C 0.994 176.518 175.510 0.022 0.000 1.107 234 N CA 1.164 54.224 53.050 0.017 0.000 0.869 234 N CB -0.156 38.338 38.487 0.013 0.000 0.983 234 N HN 0.926 nan 8.380 nan 0.000 0.487 235 G N -0.557 108.264 108.800 0.035 0.000 2.148 235 G HA2 -0.215 3.746 3.960 0.000 0.000 0.254 235 G HA3 -0.215 3.746 3.960 0.000 0.000 0.254 235 G C 0.282 175.199 174.900 0.027 0.000 0.981 235 G CA 0.230 45.355 45.100 0.041 0.000 0.670 235 G HN 0.825 nan 8.290 nan 0.000 0.528 236 A N -0.535 122.295 122.820 0.017 0.000 2.462 236 A HA 0.622 4.942 4.320 0.000 0.000 0.243 236 A C 0.408 177.986 177.584 -0.010 0.000 1.076 236 A CA 0.628 52.666 52.037 0.002 0.000 0.773 236 A CB 0.913 19.913 19.000 0.001 0.000 1.010 236 A HN 1.214 nan 8.150 nan 0.000 0.493 237 V N 3.660 123.553 119.914 -0.035 0.000 2.487 237 V HA 0.498 4.618 4.120 0.000 0.000 0.298 237 V C 0.274 176.313 176.094 -0.092 0.000 1.028 237 V CA -0.661 61.594 62.300 -0.075 0.000 0.860 237 V CB 1.479 33.233 31.823 -0.115 0.000 0.991 237 V HN 0.965 nan 8.190 nan 0.000 0.427 238 R N 3.766 124.203 120.500 -0.105 0.000 2.387 238 R HA 0.439 4.779 4.340 0.000 0.000 0.314 238 R C -0.304 175.896 176.300 -0.167 0.000 0.958 238 R CA -0.552 55.484 56.100 -0.108 0.000 0.846 238 R CB 1.488 31.749 30.300 -0.067 0.000 1.147 238 R HN 0.858 nan 8.270 nan 0.000 0.447 239 Q N 3.474 123.169 119.800 -0.175 0.000 2.296 239 Q HA 0.113 4.453 4.340 0.000 0.000 0.262 239 Q C -0.353 175.511 176.000 -0.226 0.000 0.981 239 Q CA -0.284 55.383 55.803 -0.227 0.000 0.905 239 Q CB 1.512 30.118 28.738 -0.219 0.000 1.186 239 Q HN 0.616 nan 8.270 nan 0.000 0.399 240 V N 3.007 122.749 119.914 -0.288 0.000 2.690 240 V HA 0.347 4.467 4.120 0.000 0.000 0.240 240 V C 0.063 175.947 176.094 -0.350 0.000 1.078 240 V CA 0.986 63.108 62.300 -0.296 0.000 1.102 240 V CB 0.694 32.291 31.823 -0.377 0.000 0.800 240 V HN 0.818 nan 8.190 nan 0.000 0.479 241 A N -0.910 121.650 122.820 -0.433 0.000 2.491 241 A HA 0.693 5.013 4.320 0.000 0.000 0.293 241 A C -0.402 176.916 177.584 -0.444 0.000 1.047 241 A CA 0.069 51.840 52.037 -0.443 0.000 0.735 241 A CB 1.819 20.597 19.000 -0.371 0.000 1.281 241 A HN 0.021 nan 8.150 nan 0.000 0.398 242 S N 2.266 117.634 115.700 -0.554 0.000 2.472 242 S HA 0.509 4.980 4.470 0.000 0.000 0.191 242 S C -0.727 173.623 174.600 -0.417 0.000 1.244 242 S CA -0.331 57.619 58.200 -0.416 0.000 1.227 242 S CB -0.711 62.279 63.200 -0.350 0.000 1.381 242 S HN 0.479 nan 8.310 nan 0.000 0.394 243 F N 2.288 122.120 119.950 -0.197 0.000 2.440 243 F HA 0.381 4.908 4.527 0.000 0.000 0.323 243 F C -1.679 174.046 175.800 -0.124 0.000 1.192 243 F CA -1.729 56.182 58.000 -0.149 0.000 1.252 243 F CB -0.200 38.704 39.000 -0.161 0.000 1.214 243 F HN 0.209 nan 8.300 nan 0.000 0.578 244 P HA 0.079 nan 4.420 nan 0.000 0.265 244 P C -0.428 176.906 177.300 0.056 0.000 1.187 244 P CA 0.537 63.667 63.100 0.051 0.000 0.766 244 P CB 0.439 32.173 31.700 0.056 0.000 0.820 245 R N -0.862 119.664 120.500 0.044 0.000 4.065 245 R HA -0.246 4.094 4.340 0.000 0.000 0.330 245 R C 0.229 176.581 176.300 0.086 0.000 0.241 245 R CA 0.449 56.595 56.100 0.077 0.000 1.092 245 R CB -1.663 28.688 30.300 0.085 0.000 1.080 245 R HN 0.625 nan 8.270 nan 0.000 0.522 246 H N 1.755 120.843 119.070 0.031 0.000 2.548 246 H HA 0.361 4.918 4.556 0.000 0.000 0.331 246 H C -0.645 174.684 175.328 0.002 0.000 1.093 246 H CA -0.090 55.973 56.048 0.025 0.000 1.367 246 H CB 0.638 30.442 29.762 0.071 0.000 1.455 246 H HN 0.252 nan 8.280 nan 0.000 0.519 247 N N 3.512 121.876 118.700 -0.560 0.000 2.442 247 N HA 0.426 5.166 4.740 0.000 0.000 0.274 247 N C -0.734 174.448 175.510 -0.547 0.000 1.002 247 N CA -0.370 52.450 53.050 -0.383 0.000 0.910 247 N CB 2.151 40.428 38.487 -0.351 0.000 1.244 247 N HN 0.777 nan 8.380 nan 0.000 0.492 248 G N -0.223 108.495 108.800 -0.136 0.000 2.606 248 G HA2 0.558 4.518 3.960 0.000 0.000 0.300 248 G HA3 0.558 4.518 3.960 0.000 0.000 0.300 248 G C -0.877 174.106 174.900 0.138 0.000 1.360 248 G CA -0.076 45.034 45.100 0.015 0.000 0.783 248 G HN 0.568 nan 8.290 nan 0.000 0.484 249 A N 0.008 122.911 122.820 0.138 0.000 2.466 249 A HA -0.026 4.294 4.320 0.000 0.000 0.295 249 A C -1.779 175.892 177.584 0.144 0.000 1.465 249 A CA 0.940 53.065 52.037 0.146 0.000 0.744 249 A CB -1.735 17.369 19.000 0.172 0.000 1.098 249 A HN 0.695 nan 8.150 nan 0.000 0.402 250 P HA 0.566 nan 4.420 nan 0.000 0.276 250 P C -0.284 177.096 177.300 0.134 0.000 1.244 250 P CA 0.450 63.610 63.100 0.100 0.000 0.801 250 P CB 1.532 33.212 31.700 -0.033 0.000 1.006 251 A N 1.901 124.815 122.820 0.158 0.000 2.480 251 A HA 0.566 4.887 4.320 0.000 0.000 0.289 251 A C -1.159 176.686 177.584 0.434 0.000 1.044 251 A CA -0.508 51.720 52.037 0.319 0.000 0.761 251 A CB 0.349 19.548 19.000 0.332 0.000 1.289 251 A HN 0.286 nan 8.150 nan 0.000 0.401 252 F N 2.148 122.313 119.950 0.358 0.000 2.399 252 F HA 0.429 4.956 4.527 0.000 0.000 0.342 252 F C 1.541 177.247 175.800 -0.158 0.000 1.106 252 F CA 0.584 58.687 58.000 0.172 0.000 1.196 252 F CB 1.558 40.623 39.000 0.109 0.000 1.163 252 F HN 0.635 nan 8.300 nan 0.000 0.547 253 S N 3.105 118.499 115.700 -0.511 0.000 2.576 253 S HA 0.193 4.663 4.470 0.000 0.000 0.276 253 S C -1.990 172.336 174.600 -0.456 0.000 1.339 253 S CA -1.107 56.297 58.200 -1.327 0.000 1.039 253 S CB 1.167 63.409 63.200 -1.597 0.000 0.902 253 S HN 0.378 nan 8.310 nan 0.000 0.516 254 P HA -0.135 nan 4.420 nan 0.000 0.218 254 P C 0.882 178.123 177.300 -0.099 0.000 1.148 254 P CA 1.476 64.509 63.100 -0.112 0.000 0.822 254 P CB -0.152 31.520 31.700 -0.046 0.000 0.784 255 D N -1.760 118.553 120.400 -0.145 0.000 2.363 255 D HA 0.032 4.672 4.640 0.000 0.000 0.220 255 D C 1.467 177.723 176.300 -0.073 0.000 0.994 255 D CA 0.917 54.863 54.000 -0.091 0.000 0.890 255 D CB -1.021 39.728 40.800 -0.084 0.000 0.906 255 D HN 0.240 nan 8.370 nan 0.000 0.530 256 G N -0.085 108.664 108.800 -0.085 0.000 2.176 256 G HA2 -0.344 3.616 3.960 0.000 0.000 0.253 256 G HA3 -0.344 3.616 3.960 0.000 0.000 0.253 256 G C 1.111 176.017 174.900 0.010 0.000 0.979 256 G CA 0.887 45.973 45.100 -0.023 0.000 0.641 256 G HN 0.712 nan 8.290 nan 0.000 0.530 257 S N -1.214 114.462 115.700 -0.040 0.000 2.486 257 S HA 0.442 4.912 4.470 0.000 0.000 0.220 257 S C 0.807 175.418 174.600 0.018 0.000 1.011 257 S CA 1.068 59.264 58.200 -0.008 0.000 0.921 257 S CB 0.578 63.762 63.200 -0.027 0.000 0.785 257 S HN 0.582 nan 8.310 nan 0.000 0.517 258 K N 0.045 120.430 120.400 -0.026 0.000 2.443 258 K HA 0.674 4.994 4.320 0.000 0.000 0.251 258 K C -1.992 174.683 176.600 0.125 0.000 0.972 258 K CA -0.829 55.488 56.287 0.050 0.000 0.833 258 K CB 2.131 34.655 32.500 0.041 0.000 1.317 258 K HN 0.121 nan 8.250 nan 0.000 0.441 259 L N 1.307 122.655 121.223 0.208 0.000 2.376 259 L HA 0.652 4.992 4.340 0.000 0.000 0.275 259 L C -1.313 175.752 176.870 0.325 0.000 0.987 259 L CA -0.200 54.751 54.840 0.185 0.000 0.828 259 L CB 1.665 43.711 42.059 -0.022 0.000 1.249 259 L HN 0.808 nan 8.230 nan 0.000 0.409 260 A N 4.352 127.396 122.820 0.373 0.000 2.295 260 A HA 0.908 5.228 4.320 0.000 0.000 0.318 260 A C -0.962 176.672 177.584 0.082 0.000 1.134 260 A CA -0.264 51.786 52.037 0.020 0.000 0.827 260 A CB 0.484 19.340 19.000 -0.239 0.000 1.136 260 A HN 0.818 nan 8.150 nan 0.000 0.493 261 F N -1.823 118.126 119.950 -0.001 0.000 2.877 261 F HA 0.783 5.310 4.527 0.000 0.000 0.319 261 F C -0.372 175.452 175.800 0.040 0.000 1.174 261 F CA -0.828 57.172 58.000 0.000 0.000 0.903 261 F CB 1.031 40.013 39.000 -0.030 0.000 1.357 261 F HN 0.822 nan 8.300 nan 0.000 0.472 262 A N 1.309 124.320 122.820 0.319 0.000 2.365 262 A HA 0.908 5.228 4.320 0.000 0.000 0.318 262 A C -1.632 176.128 177.584 0.292 0.000 1.091 262 A CA -0.835 51.349 52.037 0.245 0.000 0.763 262 A CB 1.383 20.488 19.000 0.175 0.000 1.248 262 A HN 0.792 nan 8.150 nan 0.000 0.442 263 L N 1.508 122.871 121.223 0.234 0.000 2.401 263 L HA 0.522 4.862 4.340 0.000 0.000 0.266 263 L C 0.773 177.716 176.870 0.123 0.000 0.991 263 L CA -0.517 54.363 54.840 0.068 0.000 0.818 263 L CB 2.607 44.438 42.059 -0.381 0.000 1.321 263 L HN 0.828 nan 8.230 nan 0.000 0.413 264 S N -0.848 114.916 115.700 0.107 0.000 2.602 264 S HA 0.026 4.496 4.470 0.000 0.000 0.240 264 S C 1.171 175.807 174.600 0.060 0.000 0.992 264 S CA -0.478 57.782 58.200 0.099 0.000 0.971 264 S CB -0.089 63.180 63.200 0.116 0.000 0.855 264 S HN 0.768 nan 8.310 nan 0.000 0.481 265 K N 1.749 122.160 120.400 0.019 0.000 2.218 265 K HA -0.159 4.162 4.320 0.000 0.000 0.205 265 K C 1.773 178.384 176.600 0.018 0.000 1.046 265 K CA 1.960 58.252 56.287 0.009 0.000 0.933 265 K CB -1.351 31.125 32.500 -0.040 0.000 0.728 265 K HN 0.498 nan 8.250 nan 0.000 0.454 266 T N -3.529 111.044 114.554 0.031 0.000 3.072 266 T HA 0.193 4.543 4.350 0.000 0.000 0.266 266 T C 1.541 176.256 174.700 0.024 0.000 1.127 266 T CA 0.630 62.748 62.100 0.031 0.000 1.107 266 T CB 0.149 69.042 68.868 0.042 0.000 0.910 266 T HN 0.555 nan 8.240 nan 0.000 0.513 267 G N 0.509 109.327 108.800 0.030 0.000 2.296 267 G HA2 -0.024 3.936 3.960 0.000 0.000 0.188 267 G HA3 -0.024 3.936 3.960 0.000 0.000 0.188 267 G C 0.183 175.098 174.900 0.025 0.000 1.000 267 G CA 0.117 45.232 45.100 0.024 0.000 0.672 267 G HN 1.460 nan 8.290 nan 0.000 0.483 268 S N -0.737 114.980 115.700 0.029 0.000 2.596 268 S HA 0.740 5.210 4.470 0.000 0.000 0.270 268 S C -0.568 174.058 174.600 0.042 0.000 1.155 268 S CA -0.918 57.297 58.200 0.026 0.000 0.827 268 S CB 1.679 64.883 63.200 0.007 0.000 1.130 268 S HN 0.775 nan 8.310 nan 0.000 0.467 269 L N 2.080 123.328 121.223 0.041 0.000 2.410 269 L HA 0.386 4.726 4.340 0.000 0.000 0.273 269 L C 0.076 176.963 176.870 0.029 0.000 1.144 269 L CA 0.111 54.989 54.840 0.063 0.000 0.863 269 L CB -0.094 41.999 42.059 0.056 0.000 1.140 269 L HN 0.713 nan 8.230 nan 0.000 0.463 270 N N 2.321 121.059 118.700 0.062 0.000 2.357 270 N HA 0.582 5.323 4.740 0.000 0.000 0.284 270 N C -1.318 174.133 175.510 -0.098 0.000 1.236 270 N CA -0.839 52.164 53.050 -0.078 0.000 0.774 270 N CB 1.899 40.297 38.487 -0.149 0.000 1.534 270 N HN 0.331 nan 8.380 nan 0.000 0.478 271 L N 1.680 122.677 121.223 -0.377 0.000 2.350 271 L HA 0.461 4.802 4.340 0.000 0.000 0.275 271 L C -1.023 175.470 176.870 -0.628 0.000 1.099 271 L CA -0.252 54.339 54.840 -0.414 0.000 0.808 271 L CB 0.246 41.952 42.059 -0.588 0.000 1.149 271 L HN 0.491 nan 8.230 nan 0.000 0.442 272 Y N 1.098 121.070 120.300 -0.547 0.000 2.553 272 Y HA 0.594 5.144 4.550 0.000 0.000 0.347 272 Y C -0.360 175.064 175.900 -0.794 0.000 1.019 272 Y CA -0.931 56.790 58.100 -0.630 0.000 1.032 272 Y CB 2.468 40.500 38.460 -0.713 0.000 1.284 272 Y HN 0.110 nan 8.280 nan 0.000 0.466 273 V N 3.925 123.629 119.914 -0.351 0.000 2.588 273 V HA 0.410 4.531 4.120 0.000 0.000 0.304 273 V C -0.563 175.507 176.094 -0.040 0.000 1.042 273 V CA -0.867 61.317 62.300 -0.194 0.000 0.877 273 V CB 1.876 33.692 31.823 -0.012 0.000 0.996 273 V HN 0.799 nan 8.190 nan 0.000 0.425 274 M N 3.435 123.095 119.600 0.101 0.000 2.238 274 M HA 0.505 4.985 4.480 0.000 0.000 0.350 274 M C -0.626 175.769 176.300 0.158 0.000 1.138 274 M CA -0.541 54.879 55.300 0.200 0.000 1.040 274 M CB 1.316 34.130 32.600 0.357 0.000 1.639 274 M HN 0.786 nan 8.290 nan 0.000 0.451 275 D N 3.859 124.331 120.400 0.120 0.000 2.325 275 D HA 0.164 4.804 4.640 0.000 0.000 0.251 275 D C 0.795 177.152 176.300 0.095 0.000 1.196 275 D CA 0.008 54.065 54.000 0.094 0.000 0.866 275 D CB 0.631 41.474 40.800 0.071 0.000 1.101 275 D HN 0.708 nan 8.370 nan 0.000 0.476 276 L N 3.400 124.681 121.223 0.096 0.000 2.201 276 L HA -0.091 4.249 4.340 0.000 0.000 0.212 276 L C 2.234 179.147 176.870 0.072 0.000 1.105 276 L CA 1.041 55.940 54.840 0.098 0.000 0.775 276 L CB -0.270 41.865 42.059 0.127 0.000 0.913 276 L HN 0.542 nan 8.230 nan 0.000 0.440 277 A N -0.563 122.292 122.820 0.058 0.000 2.014 277 A HA -0.115 4.205 4.320 0.000 0.000 0.218 277 A C 2.326 179.933 177.584 0.039 0.000 1.163 277 A CA 1.635 53.698 52.037 0.043 0.000 0.652 277 A CB -0.213 18.808 19.000 0.035 0.000 0.808 277 A HN 0.489 nan 8.150 nan 0.000 0.449 278 S N -3.679 112.048 115.700 0.045 0.000 2.604 278 S HA 0.419 4.889 4.470 0.000 0.000 0.235 278 S C 1.399 176.027 174.600 0.047 0.000 1.043 278 S CA 1.137 59.362 58.200 0.041 0.000 0.997 278 S CB 0.121 63.344 63.200 0.040 0.000 0.956 278 S HN 1.823 nan 8.310 nan 0.000 0.535 279 G N 1.265 110.101 108.800 0.060 0.000 2.189 279 G HA2 -0.336 3.624 3.960 0.000 0.000 0.267 279 G HA3 -0.336 3.624 3.960 0.000 0.000 0.267 279 G C -0.013 174.940 174.900 0.090 0.000 0.975 279 G CA 0.518 45.659 45.100 0.070 0.000 0.644 279 G HN 0.802 nan 8.290 nan 0.000 0.537 280 Q N 0.545 120.395 119.800 0.082 0.000 2.313 280 Q HA 0.592 4.932 4.340 0.000 0.000 0.266 280 Q C 0.289 176.353 176.000 0.108 0.000 0.989 280 Q CA 0.033 55.886 55.803 0.084 0.000 0.890 280 Q CB 0.257 29.032 28.738 0.062 0.000 1.200 280 Q HN 0.473 nan 8.270 nan 0.000 0.396 281 I N 4.905 125.548 120.570 0.122 0.000 2.404 281 I HA 0.484 4.654 4.170 0.000 0.000 0.293 281 I C 0.083 176.257 176.117 0.096 0.000 0.992 281 I CA -0.724 60.661 61.300 0.141 0.000 1.149 281 I CB 1.512 39.635 38.000 0.205 0.000 1.315 281 I HN 0.487 nan 8.210 nan 0.000 0.446 282 R N 4.561 125.094 120.500 0.055 0.000 2.670 282 R HA 0.377 4.717 4.340 0.000 0.000 0.289 282 R C -0.793 175.449 176.300 -0.098 0.000 0.965 282 R CA -0.874 55.224 56.100 -0.003 0.000 0.899 282 R CB 2.418 32.699 30.300 -0.031 0.000 1.173 282 R HN 0.564 nan 8.270 nan 0.000 0.456 283 Q N 1.963 121.641 119.800 -0.203 0.000 2.288 283 Q HA 0.146 4.487 4.340 0.000 0.000 0.258 283 Q C -0.004 175.715 176.000 -0.468 0.000 0.957 283 Q CA -0.187 55.239 55.803 -0.630 0.000 0.919 283 Q CB 1.345 29.751 28.738 -0.553 0.000 1.185 283 Q HN 0.507 nan 8.270 nan 0.000 0.408 284 V N 2.541 122.117 119.914 -0.564 0.000 2.795 284 V HA 0.043 4.163 4.120 0.000 0.000 0.243 284 V C 0.770 176.633 176.094 -0.385 0.000 1.069 284 V CA 1.376 63.436 62.300 -0.401 0.000 1.089 284 V CB 0.810 32.397 31.823 -0.394 0.000 0.756 284 V HN 0.948 nan 8.190 nan 0.000 0.471 285 T N -0.360 113.913 114.554 -0.468 0.000 2.924 285 T HA 0.705 5.055 4.350 0.000 0.000 0.291 285 T C -1.157 173.356 174.700 -0.313 0.000 1.045 285 T CA -0.619 61.265 62.100 -0.361 0.000 1.015 285 T CB 2.569 71.187 68.868 -0.416 0.000 1.103 285 T HN 0.405 nan 8.240 nan 0.000 0.496 286 D N -1.180 119.098 120.400 -0.204 0.000 2.610 286 D HA 0.777 5.417 4.640 0.000 0.000 0.271 286 D C 0.226 176.467 176.300 -0.100 0.000 1.174 286 D CA -0.327 53.584 54.000 -0.149 0.000 0.949 286 D CB 1.064 41.786 40.800 -0.130 0.000 1.430 286 D HN 1.227 nan 8.370 nan 0.000 0.467 287 G N -0.785 107.973 108.800 -0.070 0.000 2.462 287 G HA2 -0.025 3.936 3.960 0.000 0.000 0.685 287 G HA3 -0.025 3.936 3.960 0.000 0.000 0.685 287 G C 0.133 175.009 174.900 -0.039 0.000 1.295 287 G CA -0.293 44.778 45.100 -0.049 0.000 0.941 287 G HN 0.820 nan 8.290 nan 0.000 0.554 288 R N -0.572 119.911 120.500 -0.028 0.000 2.299 288 R HA 0.322 4.662 4.340 0.000 0.000 0.197 288 R C 1.481 177.768 176.300 -0.021 0.000 0.971 288 R CA 0.949 57.038 56.100 -0.019 0.000 1.030 288 R CB -0.199 30.094 30.300 -0.012 0.000 0.932 288 R HN 1.046 nan 8.270 nan 0.000 0.477 289 S N 0.579 116.259 115.700 -0.033 0.000 2.603 289 S HA 0.133 4.604 4.470 0.000 0.000 0.268 289 S C -0.397 174.185 174.600 -0.030 0.000 1.317 289 S CA -0.885 57.293 58.200 -0.037 0.000 1.012 289 S CB 0.862 64.024 63.200 -0.064 0.000 0.926 289 S HN 0.315 nan 8.310 nan 0.000 0.539 290 N N 1.934 120.624 118.700 -0.018 0.000 2.434 290 N HA 0.352 5.092 4.740 0.000 0.000 0.272 290 N C -1.132 174.387 175.510 0.016 0.000 1.040 290 N CA -0.493 52.557 53.050 -0.000 0.000 0.956 290 N CB 0.580 39.072 38.487 0.008 0.000 1.108 290 N HN 0.534 nan 8.380 nan 0.000 0.481 291 N N 1.397 120.110 118.700 0.022 0.000 2.448 291 N HA 0.362 5.102 4.740 0.000 0.000 0.279 291 N C -0.966 174.576 175.510 0.054 0.000 1.025 291 N CA -0.203 52.889 53.050 0.070 0.000 0.898 291 N CB 2.126 40.567 38.487 -0.077 0.000 1.303 291 N HN 0.442 nan 8.380 nan 0.000 0.495 292 T N -0.381 114.262 114.554 0.148 0.000 2.645 292 T HA 0.237 4.587 4.350 0.000 0.000 0.300 292 T C -1.133 173.662 174.700 0.159 0.000 1.210 292 T CA -0.252 61.918 62.100 0.117 0.000 1.034 292 T CB 0.510 69.443 68.868 0.107 0.000 1.537 292 T HN 0.598 nan 8.240 nan 0.000 0.492 293 E N 0.897 121.180 120.200 0.139 0.000 2.297 293 E HA -0.116 4.234 4.350 0.000 0.000 0.228 293 E C -2.499 174.177 176.600 0.128 0.000 1.213 293 E CA 0.161 56.646 56.400 0.142 0.000 0.712 293 E CB -1.062 28.723 29.700 0.142 0.000 1.202 293 E HN 0.373 nan 8.360 nan 0.000 0.376 294 P HA 0.060 nan 4.420 nan 0.000 0.272 294 P C -0.170 177.121 177.300 -0.016 0.000 1.223 294 P CA 0.182 63.283 63.100 0.001 0.000 0.784 294 P CB 1.607 33.206 31.700 -0.168 0.000 0.923 295 T N 1.226 115.739 114.554 -0.069 0.000 2.956 295 T HA 0.473 4.823 4.350 0.000 0.000 0.312 295 T C -1.710 172.938 174.700 -0.087 0.000 1.151 295 T CA -0.500 61.586 62.100 -0.024 0.000 1.024 295 T CB 0.389 69.261 68.868 0.007 0.000 1.140 295 T HN 0.213 nan 8.240 nan 0.000 0.473 296 W N 3.279 124.604 121.300 0.042 0.000 2.376 296 W HA 0.643 5.304 4.660 0.000 0.000 0.322 296 W C -0.089 176.424 176.519 -0.010 0.000 1.160 296 W CA -0.803 56.591 57.345 0.080 0.000 1.218 296 W CB 0.486 30.009 29.460 0.105 0.000 1.205 296 W HN 0.520 nan 8.180 nan 0.000 0.559 297 F N 3.653 123.781 119.950 0.297 0.000 2.406 297 F HA 0.157 4.684 4.527 0.000 0.000 0.327 297 F C -0.726 175.190 175.800 0.193 0.000 1.153 297 F CA -1.737 56.370 58.000 0.179 0.000 1.218 297 F CB 0.340 39.420 39.000 0.132 0.000 1.215 297 F HN 0.225 nan 8.300 nan 0.000 0.570 298 P HA -0.174 nan 4.420 nan 0.000 0.221 298 P C 0.516 177.904 177.300 0.147 0.000 1.145 298 P CA 1.314 64.511 63.100 0.162 0.000 0.795 298 P CB -0.211 31.554 31.700 0.109 0.000 0.775 299 D N -1.549 118.967 120.400 0.192 0.000 2.378 299 D HA -0.045 4.595 4.640 0.000 0.000 0.227 299 D C 0.436 176.812 176.300 0.127 0.000 1.012 299 D CA 0.194 54.276 54.000 0.136 0.000 0.905 299 D CB -0.943 39.931 40.800 0.123 0.000 0.895 299 D HN -0.115 nan 8.370 nan 0.000 0.532 300 S N -0.820 114.976 115.700 0.161 0.000 3.533 300 S HA -0.207 4.263 4.470 0.000 0.000 0.347 300 S C 0.816 175.560 174.600 0.241 0.000 1.101 300 S CA 1.022 59.244 58.200 0.036 0.000 1.009 300 S CB -1.006 62.075 63.200 -0.198 0.000 0.916 300 S HN 0.508 nan 8.310 nan 0.000 0.496 301 Q N -0.819 119.217 119.800 0.393 0.000 2.215 301 Q HA 0.251 4.591 4.340 0.000 0.000 0.257 301 Q C 0.133 176.304 176.000 0.286 0.000 0.792 301 Q CA 0.173 56.166 55.803 0.318 0.000 0.958 301 Q CB 0.400 29.230 28.738 0.153 0.000 1.158 301 Q HN 0.555 nan 8.270 nan 0.000 0.490 302 N N 0.741 119.623 118.700 0.303 0.000 2.319 302 N HA 0.545 5.286 4.740 0.000 0.000 0.305 302 N C -0.852 174.833 175.510 0.291 0.000 1.103 302 N CA -0.276 52.868 53.050 0.157 0.000 0.815 302 N CB 2.226 40.640 38.487 -0.122 0.000 1.288 302 N HN -0.037 nan 8.380 nan 0.000 0.493 303 L N 0.929 122.242 121.223 0.149 0.000 2.354 303 L HA 0.726 5.066 4.340 0.000 0.000 0.269 303 L C 0.025 177.127 176.870 0.388 0.000 1.005 303 L CA -0.950 53.942 54.840 0.086 0.000 0.819 303 L CB 1.907 43.800 42.059 -0.277 0.000 1.311 303 L HN 0.466 nan 8.230 nan 0.000 0.423 304 A N 2.294 125.296 122.820 0.305 0.000 2.306 304 A HA 0.951 5.271 4.320 0.000 0.000 0.330 304 A C -0.946 176.793 177.584 0.258 0.000 1.146 304 A CA -0.304 51.890 52.037 0.262 0.000 0.827 304 A CB 1.026 20.049 19.000 0.038 0.000 1.178 304 A HN 0.653 nan 8.150 nan 0.000 0.490 305 F N -1.704 118.269 119.950 0.038 0.000 2.807 305 F HA 0.667 5.194 4.527 0.000 0.000 0.316 305 F C -0.644 175.192 175.800 0.060 0.000 1.162 305 F CA -0.771 57.236 58.000 0.012 0.000 0.910 305 F CB 0.955 39.931 39.000 -0.039 0.000 1.314 305 F HN 0.395 nan 8.300 nan 0.000 0.454 306 T N 1.538 116.173 114.554 0.136 0.000 2.829 306 T HA 0.601 4.951 4.350 0.000 0.000 0.282 306 T C -0.769 173.985 174.700 0.090 0.000 0.990 306 T CA -0.581 61.545 62.100 0.042 0.000 1.028 306 T CB 1.366 70.274 68.868 0.067 0.000 0.951 306 T HN 0.799 nan 8.240 nan 0.000 0.460 307 S N 0.825 116.507 115.700 -0.029 0.000 2.570 307 S HA 0.445 4.915 4.470 0.000 0.000 0.286 307 S C -0.446 174.123 174.600 -0.052 0.000 1.099 307 S CA -0.853 57.292 58.200 -0.092 0.000 0.913 307 S CB 1.229 64.144 63.200 -0.475 0.000 1.085 307 S HN 0.776 nan 8.310 nan 0.000 0.480 308 D N 1.698 122.072 120.400 -0.045 0.000 2.388 308 D HA 0.016 4.656 4.640 0.000 0.000 0.221 308 D C 1.370 177.652 176.300 -0.029 0.000 1.133 308 D CA -0.091 53.898 54.000 -0.018 0.000 0.831 308 D CB -0.248 40.548 40.800 -0.007 0.000 0.962 308 D HN 0.713 nan 8.370 nan 0.000 0.502 309 Q N 0.223 119.970 119.800 -0.089 0.000 2.364 309 Q HA -0.086 4.255 4.340 0.000 0.000 0.209 309 Q C 1.402 177.410 176.000 0.013 0.000 0.977 309 Q CA 1.507 57.268 55.803 -0.070 0.000 0.885 309 Q CB -0.178 28.465 28.738 -0.158 0.000 0.941 309 Q HN 0.231 nan 8.270 nan 0.000 0.464 310 A N -0.271 122.585 122.820 0.060 0.000 2.348 310 A HA 0.590 4.910 4.320 0.000 0.000 0.224 310 A C 1.185 178.790 177.584 0.036 0.000 1.227 310 A CA 0.484 52.562 52.037 0.069 0.000 0.885 310 A CB 0.146 19.196 19.000 0.084 0.000 0.933 310 A HN 0.651 nan 8.150 nan 0.000 0.506 311 G N -0.014 108.800 108.800 0.023 0.000 2.938 311 G HA2 -0.182 3.778 3.960 0.000 0.000 0.234 311 G HA3 -0.182 3.778 3.960 0.000 0.000 0.234 311 G C 0.118 175.023 174.900 0.009 0.000 1.707 311 G CA -0.302 44.806 45.100 0.014 0.000 1.299 311 G HN 0.503 nan 8.290 nan 0.000 0.515 312 R N 2.208 122.711 120.500 0.005 0.000 2.590 312 R HA 0.390 4.730 4.340 0.000 0.000 0.274 312 R C -2.285 174.013 176.300 -0.003 0.000 1.061 312 R CA -1.003 55.096 56.100 -0.002 0.000 1.081 312 R CB 0.300 30.596 30.300 -0.007 0.000 0.984 312 R HN 0.218 nan 8.270 nan 0.000 0.448 313 P HA -0.109 nan 4.420 nan 0.000 0.261 313 P C -0.734 176.556 177.300 -0.016 0.000 1.173 313 P CA 0.721 63.823 63.100 0.003 0.000 0.760 313 P CB 0.643 32.345 31.700 0.002 0.000 0.783 314 Q N 1.015 120.819 119.800 0.007 0.000 2.544 314 Q HA 0.502 4.842 4.340 0.000 0.000 0.291 314 Q C -1.018 174.947 176.000 -0.058 0.000 1.068 314 Q CA -0.971 54.779 55.803 -0.089 0.000 0.785 314 Q CB 1.928 30.532 28.738 -0.223 0.000 1.481 314 Q HN 0.072 nan 8.270 nan 0.000 0.430 315 V N 1.485 121.269 119.914 -0.217 0.000 2.427 315 V HA 0.445 4.566 4.120 0.000 0.000 0.286 315 V C -0.919 174.920 176.094 -0.426 0.000 1.034 315 V CA -0.382 61.786 62.300 -0.221 0.000 0.893 315 V CB 0.540 32.259 31.823 -0.173 0.000 0.982 315 V HN 0.576 nan 8.190 nan 0.000 0.452 316 Y N 3.130 123.054 120.300 -0.627 0.000 2.598 316 Y HA 0.655 5.205 4.550 0.001 0.000 0.340 316 Y C 0.274 175.914 175.900 -0.434 0.000 1.038 316 Y CA -1.072 56.654 58.100 -0.624 0.000 1.100 316 Y CB 2.102 39.960 38.460 -1.003 0.000 1.281 316 Y HN 0.594 nan 8.280 nan 0.000 0.488 317 K N 0.235 120.649 120.400 0.024 0.000 2.328 317 K HA 0.882 5.203 4.320 0.000 0.000 0.246 317 K C -1.996 174.763 176.600 0.265 0.000 0.955 317 K CA -0.998 55.407 56.287 0.197 0.000 0.817 317 K CB 2.724 35.293 32.500 0.115 0.000 1.208 317 K HN 0.453 nan 8.250 nan 0.000 0.432 318 V N 1.243 121.312 119.914 0.259 0.000 2.969 318 V HA 0.294 4.414 4.120 0.000 0.000 0.304 318 V C -1.614 174.500 176.094 0.034 0.000 1.192 318 V CA -0.909 61.483 62.300 0.154 0.000 0.962 318 V CB 2.204 34.137 31.823 0.183 0.000 1.045 318 V HN 1.005 nan 8.190 nan 0.000 0.428 319 N N 4.607 123.307 118.700 -0.000 0.000 2.488 319 N HA 0.242 4.982 4.740 0.000 0.000 0.274 319 N C 1.264 176.758 175.510 -0.027 0.000 1.111 319 N CA -0.025 53.019 53.050 -0.010 0.000 0.974 319 N CB 1.546 40.026 38.487 -0.011 0.000 1.089 319 N HN 0.839 nan 8.380 nan 0.000 0.465 320 I N 1.308 121.872 120.570 -0.011 0.000 2.614 320 I HA -0.151 4.019 4.170 0.000 0.000 0.258 320 I C 0.570 176.672 176.117 -0.025 0.000 1.189 320 I CA 1.186 62.464 61.300 -0.037 0.000 1.462 320 I CB -0.179 37.841 38.000 0.034 0.000 1.092 320 I HN 0.390 nan 8.210 nan 0.000 0.442 321 N N 0.966 119.666 118.700 0.001 0.000 2.424 321 N HA 0.307 5.048 4.740 0.000 0.000 0.178 321 N C 0.510 176.009 175.510 -0.019 0.000 1.060 321 N CA 0.620 53.668 53.050 -0.003 0.000 0.901 321 N CB 0.593 39.089 38.487 0.014 0.000 0.979 321 N HN 0.585 nan 8.380 nan 0.000 0.451 322 G N -1.369 107.416 108.800 -0.025 0.000 2.387 322 G HA2 0.481 4.441 3.960 0.000 0.000 0.294 322 G HA3 0.481 4.441 3.960 0.000 0.000 0.294 322 G C -0.790 174.097 174.900 -0.022 0.000 1.509 322 G CA -0.265 44.819 45.100 -0.026 0.000 0.806 322 G HN 0.345 nan 8.290 nan 0.000 0.546 323 G N -1.234 107.555 108.800 -0.020 0.000 2.730 323 G HA2 0.495 4.455 3.960 0.000 0.000 0.686 323 G HA3 0.495 4.455 3.960 0.000 0.000 0.686 323 G C 0.308 175.206 174.900 -0.004 0.000 1.343 323 G CA 0.453 45.549 45.100 -0.007 0.000 0.826 323 G HN 2.361 nan 8.290 nan 0.000 0.582 324 A N 1.438 124.267 122.820 0.016 0.000 2.304 324 A HA 0.856 5.177 4.320 0.000 0.000 0.271 324 A C -1.366 176.271 177.584 0.087 0.000 1.091 324 A CA -0.472 51.586 52.037 0.035 0.000 0.812 324 A CB -0.009 19.015 19.000 0.041 0.000 1.056 324 A HN 0.804 nan 8.150 nan 0.000 0.489 325 P HA 0.300 nan 4.420 nan 0.000 0.274 325 P C -0.854 176.607 177.300 0.268 0.000 1.237 325 P CA -0.259 63.003 63.100 0.270 0.000 0.793 325 P CB 0.495 32.443 31.700 0.414 0.000 0.977 326 Q N 1.328 121.267 119.800 0.232 0.000 2.331 326 Q HA 0.293 4.633 4.340 0.000 0.000 0.267 326 Q C -0.440 175.509 176.000 -0.085 0.000 1.006 326 Q CA -0.963 54.914 55.803 0.124 0.000 0.818 326 Q CB 1.328 30.108 28.738 0.071 0.000 1.276 326 Q HN 0.293 nan 8.270 nan 0.000 0.450 327 R N 4.370 124.640 120.500 -0.382 0.000 2.489 327 R HA 0.118 4.458 4.340 0.000 0.000 0.287 327 R C 0.657 176.625 176.300 -0.553 0.000 1.053 327 R CA 0.400 55.827 56.100 -1.122 0.000 1.036 327 R CB 0.286 29.842 30.300 -1.241 0.000 0.966 327 R HN 0.855 nan 8.270 nan 0.000 0.432 328 I N -0.315 119.893 120.570 -0.602 0.000 4.327 328 I HA 0.203 4.374 4.170 0.000 0.000 0.331 328 I C -0.185 175.718 176.117 -0.357 0.000 1.348 328 I CA -0.548 60.599 61.300 -0.255 0.000 1.152 328 I CB 0.885 38.842 38.000 -0.072 0.000 1.151 328 I HN 0.427 nan 8.210 nan 0.000 0.410 329 T N -2.659 111.493 114.554 -0.670 0.000 2.758 329 T HA 0.406 4.756 4.350 0.000 0.000 0.285 329 T C -0.612 173.629 174.700 -0.766 0.000 0.981 329 T CA -0.448 61.358 62.100 -0.489 0.000 0.965 329 T CB 1.063 69.743 68.868 -0.312 0.000 0.927 329 T HN 0.445 nan 8.240 nan 0.000 0.448 330 W N 0.248 121.503 121.300 -0.075 0.000 2.725 330 W HA 0.310 4.970 4.660 0.000 0.000 0.336 330 W C 0.434 176.929 176.519 -0.040 0.000 1.012 330 W CA -0.578 56.731 57.345 -0.061 0.000 1.566 330 W CB 0.671 30.098 29.460 -0.055 0.000 1.068 330 W HN 0.487 nan 8.180 nan 0.000 0.546 331 E N 0.576 120.848 120.200 0.119 0.000 2.283 331 E HA 0.534 4.884 4.350 0.000 0.000 0.271 331 E C 0.838 177.454 176.600 0.028 0.000 1.031 331 E CA 0.350 56.796 56.400 0.076 0.000 0.868 331 E CB 1.032 30.769 29.700 0.061 0.000 1.094 331 E HN 0.083 nan 8.360 nan 0.000 0.401 332 G N 1.393 110.210 108.800 0.027 0.000 2.632 332 G HA2 -0.274 3.686 3.960 0.000 0.000 0.224 332 G HA3 -0.274 3.686 3.960 0.000 0.000 0.224 332 G C 0.444 175.347 174.900 0.006 0.000 1.341 332 G CA 0.168 45.274 45.100 0.010 0.000 0.880 332 G HN 0.686 nan 8.290 nan 0.000 0.566 333 S N -1.292 114.404 115.700 -0.007 0.000 2.526 333 S HA 0.528 4.998 4.470 0.000 0.000 0.220 333 S C 0.497 175.083 174.600 -0.024 0.000 1.017 333 S CA 1.260 59.455 58.200 -0.008 0.000 0.930 333 S CB 0.886 64.083 63.200 -0.004 0.000 0.856 333 S HN 1.342 nan 8.310 nan 0.000 0.497 334 Q N 0.382 120.161 119.800 -0.034 0.000 2.468 334 Q HA 0.434 4.775 4.340 0.000 0.000 0.263 334 Q C -2.349 173.621 176.000 -0.050 0.000 0.979 334 Q CA -0.531 55.247 55.803 -0.042 0.000 0.932 334 Q CB 1.203 29.924 28.738 -0.029 0.000 1.462 334 Q HN 0.285 nan 8.270 nan 0.000 0.403 335 N N 2.996 121.659 118.700 -0.062 0.000 2.324 335 N HA 0.388 5.128 4.740 0.000 0.000 0.285 335 N C -1.795 173.685 175.510 -0.050 0.000 1.076 335 N CA -0.361 52.652 53.050 -0.063 0.000 0.864 335 N CB 2.358 40.787 38.487 -0.097 0.000 1.632 335 N HN 0.725 nan 8.380 nan 0.000 0.478 336 Q N -0.252 119.531 119.800 -0.028 0.000 2.633 336 Q HA 0.292 4.633 4.340 0.000 0.000 0.289 336 Q C -1.636 174.372 176.000 0.015 0.000 0.940 336 Q CA -0.633 55.167 55.803 -0.005 0.000 0.785 336 Q CB 1.461 30.204 28.738 0.008 0.000 1.467 336 Q HN 0.321 nan 8.270 nan 0.000 0.401 337 D N -0.295 120.129 120.400 0.040 0.000 2.927 337 D HA -0.156 4.484 4.640 0.000 0.000 0.236 337 D C -1.024 175.309 176.300 0.055 0.000 1.163 337 D CA 1.306 55.346 54.000 0.068 0.000 0.801 337 D CB -0.873 39.979 40.800 0.086 0.000 0.975 337 D HN 0.856 nan 8.370 nan 0.000 0.413 338 A N 1.635 124.475 122.820 0.033 0.000 2.286 338 A HA 0.567 4.888 4.320 0.000 0.000 0.286 338 A C 0.095 177.683 177.584 0.007 0.000 1.097 338 A CA -0.266 51.773 52.037 0.004 0.000 0.821 338 A CB 1.118 20.097 19.000 -0.035 0.000 1.076 338 A HN 0.329 nan 8.150 nan 0.000 0.490 339 D N 0.394 120.780 120.400 -0.024 0.000 2.788 339 D HA 0.446 5.086 4.640 0.000 0.000 0.247 339 D C -1.195 175.007 176.300 -0.163 0.000 1.236 339 D CA -0.166 53.808 54.000 -0.044 0.000 0.898 339 D CB 1.723 42.536 40.800 0.023 0.000 1.401 339 D HN 0.216 nan 8.370 nan 0.000 0.549 340 V N 3.118 122.884 119.914 -0.247 0.000 2.509 340 V HA 0.360 4.480 4.120 0.000 0.000 0.284 340 V C 0.889 176.743 176.094 -0.400 0.000 1.047 340 V CA -0.680 61.377 62.300 -0.405 0.000 0.952 340 V CB 1.305 32.747 31.823 -0.635 0.000 0.988 340 V HN 0.731 nan 8.190 nan 0.000 0.469 341 S N 3.123 118.450 115.700 -0.621 0.000 2.576 341 S HA 0.032 4.502 4.470 0.000 0.000 0.272 341 S C 1.393 175.799 174.600 -0.323 0.000 1.352 341 S CA 0.103 57.919 58.200 -0.641 0.000 1.021 341 S CB 0.902 63.409 63.200 -1.155 0.000 0.887 341 S HN 1.080 nan 8.310 nan 0.000 0.542 342 S N 0.176 115.743 115.700 -0.222 0.000 2.474 342 S HA -0.118 4.352 4.470 0.000 0.000 0.235 342 S C 0.955 175.525 174.600 -0.049 0.000 0.997 342 S CA 0.756 58.892 58.200 -0.106 0.000 0.949 342 S CB -0.688 62.460 63.200 -0.088 0.000 0.766 342 S HN 0.916 nan 8.310 nan 0.000 0.517 343 D N 0.200 120.566 120.400 -0.058 0.000 2.339 343 D HA 0.241 4.881 4.640 0.000 0.000 0.217 343 D C 1.458 177.769 176.300 0.018 0.000 1.050 343 D CA 0.529 54.533 54.000 0.006 0.000 0.856 343 D CB -0.790 40.036 40.800 0.044 0.000 0.922 343 D HN 0.498 nan 8.370 nan 0.000 0.518 344 G N 0.884 109.661 108.800 -0.038 0.000 2.175 344 G HA2 -0.421 3.539 3.960 0.000 0.000 0.265 344 G HA3 -0.421 3.539 3.960 0.000 0.000 0.265 344 G C 1.064 175.997 174.900 0.055 0.000 0.979 344 G CA 0.715 45.827 45.100 0.020 0.000 0.663 344 G HN 0.469 nan 8.290 nan 0.000 0.533 345 K N -1.008 119.425 120.400 0.055 0.000 2.305 345 K HA 0.341 4.661 4.320 0.000 0.000 0.199 345 K C 0.816 177.567 176.600 0.251 0.000 1.047 345 K CA 1.174 57.561 56.287 0.166 0.000 0.976 345 K CB 0.092 32.722 32.500 0.215 0.000 0.765 345 K HN 0.783 nan 8.250 nan 0.000 0.474 346 F N -0.708 119.249 119.950 0.011 0.000 2.711 346 F HA 0.482 5.009 4.527 0.001 0.000 0.313 346 F C -1.244 174.531 175.800 -0.041 0.000 1.141 346 F CA -1.681 56.316 58.000 -0.005 0.000 0.941 346 F CB 1.022 40.017 39.000 -0.009 0.000 1.349 346 F HN -0.272 nan 8.300 nan 0.000 0.464 347 M N 2.355 121.982 119.600 0.044 0.000 2.619 347 M HA 0.864 5.344 4.480 0.000 0.000 0.297 347 M C -1.577 174.803 176.300 0.134 0.000 1.229 347 M CA -1.108 54.142 55.300 -0.083 0.000 0.860 347 M CB 2.371 34.900 32.600 -0.119 0.000 1.741 347 M HN 0.802 nan 8.290 nan 0.000 0.462 348 V N 0.625 120.585 119.914 0.076 0.000 2.881 348 V HA 0.908 5.028 4.120 0.000 0.000 0.316 348 V C -0.375 175.741 176.094 0.036 0.000 1.070 348 V CA -0.678 61.682 62.300 0.099 0.000 0.976 348 V CB 1.648 33.546 31.823 0.124 0.000 1.038 348 V HN 1.199 nan 8.190 nan 0.000 0.446 349 M N 1.357 120.970 119.600 0.022 0.000 3.084 349 M HA 0.748 5.229 4.480 0.000 0.000 0.273 349 M C -1.876 174.419 176.300 -0.008 0.000 1.242 349 M CA -0.864 54.441 55.300 0.007 0.000 0.819 349 M CB 1.913 34.508 32.600 -0.008 0.000 1.625 349 M HN 0.330 nan 8.290 nan 0.000 0.493 350 V N 2.046 121.955 119.914 -0.008 0.000 2.364 350 V HA 0.557 4.678 4.120 0.000 0.000 0.272 350 V C -0.378 175.699 176.094 -0.027 0.000 1.036 350 V CA -0.153 62.135 62.300 -0.020 0.000 0.880 350 V CB 1.145 32.964 31.823 -0.007 0.000 0.991 350 V HN 0.819 nan 8.190 nan 0.000 0.460 351 S N 3.038 118.719 115.700 -0.032 0.000 2.503 351 S HA 0.550 5.021 4.470 0.000 0.000 0.301 351 S C -0.206 174.366 174.600 -0.046 0.000 1.087 351 S CA -0.632 57.549 58.200 -0.032 0.000 1.042 351 S CB 1.839 65.029 63.200 -0.017 0.000 1.043 351 S HN 0.678 nan 8.310 nan 0.000 0.489 352 S N 3.421 119.094 115.700 -0.045 0.000 2.448 352 S HA 0.429 4.899 4.470 0.000 0.000 0.320 352 S C -0.546 174.038 174.600 -0.028 0.000 1.071 352 S CA -0.917 57.252 58.200 -0.052 0.000 1.113 352 S CB 0.112 63.284 63.200 -0.047 0.000 0.972 352 S HN 0.627 nan 8.310 nan 0.000 0.465 353 N N 1.505 120.194 118.700 -0.018 0.000 2.354 353 N HA 0.370 5.111 4.740 0.000 0.000 0.287 353 N C 0.505 176.019 175.510 0.007 0.000 1.016 353 N CA -0.546 52.507 53.050 0.004 0.000 0.871 353 N CB 1.875 40.374 38.487 0.021 0.000 1.299 353 N HN 0.853 nan 8.380 nan 0.000 0.482 354 G N 1.223 110.029 108.800 0.009 0.000 2.283 354 G HA2 -0.264 3.696 3.960 0.000 0.000 0.280 354 G HA3 -0.264 3.696 3.960 0.000 0.000 0.280 354 G C 1.008 175.911 174.900 0.005 0.000 1.029 354 G CA 1.010 46.118 45.100 0.012 0.000 0.840 354 G HN 1.260 nan 8.290 nan 0.000 0.505 355 G N -2.033 106.762 108.800 -0.008 0.000 2.205 355 G HA2 -0.279 3.681 3.960 0.000 0.000 0.261 355 G HA3 -0.279 3.681 3.960 0.000 0.000 0.261 355 G C 0.311 175.185 174.900 -0.042 0.000 0.980 355 G CA 1.034 46.124 45.100 -0.017 0.000 0.632 355 G HN 1.154 nan 8.290 nan 0.000 0.533 356 Q N 0.148 119.910 119.800 -0.064 0.000 2.257 356 Q HA 0.459 4.799 4.340 0.000 0.000 0.255 356 Q C 0.024 175.822 176.000 -0.336 0.000 0.920 356 Q CA -0.353 55.344 55.803 -0.177 0.000 0.927 356 Q CB 1.366 30.040 28.738 -0.107 0.000 1.229 356 Q HN 0.449 nan 8.270 nan 0.000 0.433 357 Q N 3.862 123.398 119.800 -0.439 0.000 2.390 357 Q HA 0.159 4.499 4.340 0.000 0.000 0.249 357 Q C -1.193 174.484 176.000 -0.539 0.000 0.996 357 Q CA -0.176 55.415 55.803 -0.355 0.000 0.899 357 Q CB 0.472 29.110 28.738 -0.166 0.000 1.216 357 Q HN 0.590 nan 8.270 nan 0.000 0.465 358 H N 2.700 121.730 119.070 -0.067 0.000 2.907 358 H HA 0.374 4.931 4.556 0.001 0.000 0.361 358 H C -0.192 175.044 175.328 -0.153 0.000 1.194 358 H CA -0.915 55.059 56.048 -0.124 0.000 1.152 358 H CB 1.165 30.849 29.762 -0.130 0.000 1.867 358 H HN 0.540 nan 8.280 nan 0.000 0.561 359 I N 1.387 121.886 120.570 -0.118 0.000 2.471 359 I HA 0.293 4.463 4.170 0.000 0.000 0.286 359 I C 0.827 176.889 176.117 -0.090 0.000 1.079 359 I CA -0.035 61.159 61.300 -0.177 0.000 1.398 359 I CB -0.214 37.544 38.000 -0.403 0.000 1.403 359 I HN 0.514 nan 8.210 nan 0.000 0.530 360 A N 7.503 130.298 122.820 -0.042 0.000 2.423 360 A HA 0.781 5.101 4.320 0.000 0.000 0.304 360 A C -0.415 177.175 177.584 0.010 0.000 1.104 360 A CA -0.815 51.212 52.037 -0.018 0.000 0.757 360 A CB 1.702 20.699 19.000 -0.004 0.000 1.313 360 A HN 0.725 nan 8.150 nan 0.000 0.423 361 K N 0.852 121.261 120.400 0.015 0.000 2.221 361 K HA 0.653 4.973 4.320 0.000 0.000 0.258 361 K C -0.778 175.861 176.600 0.065 0.000 0.944 361 K CA -0.566 55.761 56.287 0.067 0.000 0.823 361 K CB 1.802 34.316 32.500 0.024 0.000 1.113 361 K HN 0.652 nan 8.250 nan 0.000 0.431 362 Q N 2.419 122.287 119.800 0.114 0.000 2.331 362 Q HA 0.112 4.452 4.340 0.000 0.000 0.267 362 Q C -1.257 174.830 176.000 0.144 0.000 1.006 362 Q CA -0.756 55.104 55.803 0.094 0.000 0.818 362 Q CB 1.654 30.432 28.738 0.066 0.000 1.276 362 Q HN 0.740 nan 8.270 nan 0.000 0.450 363 D N 4.448 124.915 120.400 0.112 0.000 2.358 363 D HA 0.027 4.667 4.640 0.000 0.000 0.258 363 D C 0.663 177.039 176.300 0.127 0.000 1.223 363 D CA 0.233 54.310 54.000 0.129 0.000 0.886 363 D CB 1.001 41.846 40.800 0.074 0.000 1.120 363 D HN 0.749 nan 8.370 nan 0.000 0.482 364 L N 3.553 124.867 121.223 0.152 0.000 2.291 364 L HA -0.061 4.279 4.340 0.000 0.000 0.214 364 L C 2.373 179.317 176.870 0.123 0.000 1.120 364 L CA 0.799 55.728 54.840 0.148 0.000 0.799 364 L CB -0.118 42.057 42.059 0.193 0.000 0.925 364 L HN 0.459 nan 8.230 nan 0.000 0.446 365 A N -0.398 122.485 122.820 0.105 0.000 2.021 365 A HA -0.106 4.214 4.320 0.000 0.000 0.216 365 A C 2.296 179.917 177.584 0.060 0.000 1.163 365 A CA 1.754 53.838 52.037 0.077 0.000 0.676 365 A CB -0.419 18.622 19.000 0.068 0.000 0.818 365 A HN 0.449 nan 8.150 nan 0.000 0.453 366 T N -6.463 108.128 114.554 0.062 0.000 2.955 366 T HA 0.424 4.774 4.350 0.000 0.000 0.251 366 T C 1.450 176.183 174.700 0.055 0.000 1.002 366 T CA 1.142 63.270 62.100 0.047 0.000 0.970 366 T CB 0.383 69.272 68.868 0.036 0.000 1.091 366 T HN 1.640 nan 8.240 nan 0.000 0.495 367 G N 1.084 109.930 108.800 0.076 0.000 2.176 367 G HA2 -0.076 3.885 3.960 0.000 0.000 0.253 367 G HA3 -0.076 3.885 3.960 0.000 0.000 0.253 367 G C 0.519 175.465 174.900 0.077 0.000 0.979 367 G CA -0.043 45.113 45.100 0.094 0.000 0.641 367 G HN 1.087 nan 8.290 nan 0.000 0.530 368 G N -0.590 108.243 108.800 0.055 0.000 2.398 368 G HA2 0.563 4.524 3.960 0.000 0.000 0.246 368 G HA3 0.563 4.524 3.960 0.000 0.000 0.246 368 G C -0.146 174.777 174.900 0.037 0.000 1.289 368 G CA 0.490 45.613 45.100 0.039 0.000 0.869 368 G HN 1.028 nan 8.290 nan 0.000 0.543 369 V N 2.292 122.223 119.914 0.028 0.000 2.604 369 V HA 0.516 4.636 4.120 0.000 0.000 0.305 369 V C -0.084 176.013 176.094 0.004 0.000 1.043 369 V CA -0.701 61.612 62.300 0.021 0.000 0.888 369 V CB 1.737 33.575 31.823 0.025 0.000 0.995 369 V HN 0.863 nan 8.190 nan 0.000 0.429 370 Q N 3.047 122.843 119.800 -0.007 0.000 2.304 370 Q HA 0.585 4.925 4.340 0.000 0.000 0.270 370 Q C -1.641 174.342 176.000 -0.027 0.000 1.035 370 Q CA -0.529 55.261 55.803 -0.023 0.000 0.781 370 Q CB 2.343 31.056 28.738 -0.042 0.000 1.261 370 Q HN 0.572 nan 8.270 nan 0.000 0.444 371 V N 6.086 125.983 119.914 -0.027 0.000 2.555 371 V HA 0.054 4.174 4.120 0.000 0.000 0.286 371 V C 0.965 177.017 176.094 -0.071 0.000 1.044 371 V CA 0.378 62.657 62.300 -0.036 0.000 1.026 371 V CB 0.926 32.738 31.823 -0.019 0.000 0.981 371 V HN 0.891 nan 8.190 nan 0.000 0.480 372 L N 3.187 124.356 121.223 -0.090 0.000 2.445 372 L HA 0.169 4.510 4.340 0.000 0.000 0.207 372 L C 1.302 178.083 176.870 -0.149 0.000 1.053 372 L CA 0.463 55.241 54.840 -0.104 0.000 0.841 372 L CB 0.154 42.162 42.059 -0.086 0.000 1.074 372 L HN 0.769 nan 8.230 nan 0.000 0.479 373 S N -0.947 114.623 115.700 -0.216 0.000 2.687 373 S HA 0.372 4.842 4.470 0.000 0.000 0.283 373 S C 0.471 174.797 174.600 -0.458 0.000 1.170 373 S CA 0.031 58.074 58.200 -0.262 0.000 1.008 373 S CB 1.782 64.760 63.200 -0.370 0.000 1.026 373 S HN 0.202 nan 8.310 nan 0.000 0.541 374 S N -0.829 114.617 115.700 -0.424 0.000 2.900 374 S HA 0.232 4.702 4.470 0.000 0.000 0.253 374 S C 0.616 174.909 174.600 -0.511 0.000 1.029 374 S CA -0.075 57.739 58.200 -0.644 0.000 1.096 374 S CB -0.803 62.153 63.200 -0.406 0.000 1.067 374 S HN 0.984 nan 8.310 nan 0.000 0.610 375 T N 0.379 114.757 114.554 -0.293 0.000 2.729 375 T HA 0.620 4.970 4.350 0.000 0.000 0.298 375 T C -0.341 174.130 174.700 -0.381 0.000 1.013 375 T CA -0.361 61.532 62.100 -0.344 0.000 0.957 375 T CB -0.114 68.767 68.868 0.022 0.000 1.130 375 T HN 0.124 nan 8.240 nan 0.000 0.526 376 F N 0.782 120.826 119.950 0.156 0.000 2.404 376 F HA 0.527 5.054 4.527 0.000 0.000 0.354 376 F C 0.636 176.479 175.800 0.072 0.000 1.122 376 F CA -1.466 56.597 58.000 0.104 0.000 1.080 376 F CB 0.382 39.416 39.000 0.058 0.000 1.131 376 F HN 0.498 nan 8.300 nan 0.000 0.471 377 L N 2.944 124.269 121.223 0.169 0.000 3.601 377 L HA -0.240 4.100 4.340 0.000 0.000 0.469 377 L C -0.874 176.052 176.870 0.094 0.000 1.294 377 L CA -0.068 54.824 54.840 0.086 0.000 0.829 377 L CB -1.566 40.546 42.059 0.088 0.000 1.628 377 L HN 0.589 nan 8.230 nan 0.000 0.868 378 D N 2.442 122.901 120.400 0.098 0.000 2.458 378 D HA 0.313 4.953 4.640 0.000 0.000 0.243 378 D C 0.689 177.048 176.300 0.097 0.000 1.146 378 D CA 0.631 54.725 54.000 0.157 0.000 0.877 378 D CB 0.820 41.649 40.800 0.049 0.000 1.176 378 D HN 0.388 nan 8.370 nan 0.000 0.461 379 E N -0.603 119.691 120.200 0.157 0.000 2.416 379 E HA 0.313 4.663 4.350 0.000 0.000 0.273 379 E C -0.488 176.186 176.600 0.124 0.000 0.935 379 E CA -1.015 55.435 56.400 0.083 0.000 0.784 379 E CB 1.658 31.362 29.700 0.006 0.000 1.301 379 E HN 0.436 nan 8.360 nan 0.000 0.454 380 T N -0.741 113.870 114.554 0.094 0.000 3.219 380 T HA -0.127 4.223 4.350 0.000 0.000 0.433 380 T C -2.345 172.475 174.700 0.200 0.000 0.771 380 T CA -0.195 61.989 62.100 0.140 0.000 2.178 380 T CB -1.796 67.140 68.868 0.114 0.000 1.666 380 T HN 0.228 nan 8.240 nan 0.000 0.607 381 P HA 0.573 nan 4.420 nan 0.000 0.278 381 P C -0.387 177.054 177.300 0.234 0.000 1.238 381 P CA -0.342 62.897 63.100 0.232 0.000 0.794 381 P CB 1.772 33.557 31.700 0.143 0.000 0.955 382 S N 2.178 118.056 115.700 0.297 0.000 2.571 382 S HA 0.495 4.965 4.470 0.000 0.000 0.284 382 S C -0.637 174.148 174.600 0.308 0.000 1.128 382 S CA -0.762 57.618 58.200 0.301 0.000 0.970 382 S CB 0.293 63.722 63.200 0.380 0.000 1.039 382 S HN 0.260 nan 8.310 nan 0.000 0.485 383 L N 3.833 125.132 121.223 0.126 0.000 2.371 383 L HA 0.550 4.890 4.340 0.000 0.000 0.272 383 L C 0.978 177.585 176.870 -0.439 0.000 1.124 383 L CA -0.596 54.194 54.840 -0.083 0.000 0.816 383 L CB 0.973 42.950 42.059 -0.137 0.000 1.129 383 L HN 0.837 nan 8.230 nan 0.000 0.448 384 A N 5.397 127.554 122.820 -1.105 0.000 2.507 384 A HA 0.200 4.520 4.320 0.000 0.000 0.235 384 A C -1.426 175.594 177.584 -0.941 0.000 1.070 384 A CA -0.833 50.077 52.037 -1.880 0.000 0.768 384 A CB -0.289 17.618 19.000 -1.822 0.000 1.011 384 A HN 0.667 nan 8.150 nan 0.000 0.502 385 P HA -0.115 nan 4.420 nan 0.000 0.226 385 P C 0.395 177.359 177.300 -0.560 0.000 1.153 385 P CA 1.264 63.895 63.100 -0.783 0.000 0.777 385 P CB -0.118 30.818 31.700 -1.274 0.000 0.794 386 N N -0.940 117.501 118.700 -0.432 0.000 2.270 386 N HA 0.109 4.849 4.740 0.000 0.000 0.198 386 N C 1.302 176.765 175.510 -0.078 0.000 1.117 386 N CA 0.372 53.356 53.050 -0.109 0.000 0.845 386 N CB -1.017 37.472 38.487 0.003 0.000 0.980 386 N HN 0.130 nan 8.380 nan 0.000 0.486 387 G N -0.146 108.560 108.800 -0.156 0.000 2.168 387 G HA2 -0.364 3.597 3.960 0.000 0.000 0.263 387 G HA3 -0.364 3.597 3.960 0.000 0.000 0.263 387 G C 0.892 175.853 174.900 0.101 0.000 0.977 387 G CA 1.099 46.235 45.100 0.061 0.000 0.659 387 G HN 0.672 nan 8.290 nan 0.000 0.533 388 T N -2.882 111.626 114.554 -0.077 0.000 3.065 388 T HA 0.651 5.002 4.350 0.000 0.000 0.252 388 T C 0.831 175.508 174.700 -0.038 0.000 1.099 388 T CA 0.974 63.053 62.100 -0.035 0.000 1.063 388 T CB 0.267 69.128 68.868 -0.011 0.000 0.948 388 T HN 0.453 nan 8.240 nan 0.000 0.506 389 M N 0.845 120.363 119.600 -0.137 0.000 2.520 389 M HA 0.578 5.058 4.480 0.000 0.000 0.283 389 M C -1.940 174.350 176.300 -0.016 0.000 1.237 389 M CA -0.960 54.329 55.300 -0.018 0.000 0.885 389 M CB 3.340 35.958 32.600 0.030 0.000 1.727 389 M HN -0.221 nan 8.290 nan 0.000 0.468 390 V N 2.252 122.320 119.914 0.255 0.000 2.588 390 V HA 0.578 4.699 4.120 0.000 0.000 0.304 390 V C -1.024 175.417 176.094 0.578 0.000 1.042 390 V CA -0.735 61.782 62.300 0.361 0.000 0.877 390 V CB 2.200 34.185 31.823 0.271 0.000 0.996 390 V HN 0.754 nan 8.190 nan 0.000 0.425 391 I N 5.746 126.703 120.570 0.645 0.000 2.460 391 I HA 0.769 4.939 4.170 0.000 0.000 0.298 391 I C -0.836 175.520 176.117 0.398 0.000 0.989 391 I CA -0.071 61.485 61.300 0.428 0.000 1.173 391 I CB 1.214 39.358 38.000 0.241 0.000 1.338 391 I HN 0.754 nan 8.210 nan 0.000 0.456 392 Y N 3.381 123.752 120.300 0.119 0.000 2.689 392 Y HA 0.742 5.292 4.550 0.000 0.000 0.333 392 Y C -1.179 174.738 175.900 0.029 0.000 1.208 392 Y CA -1.012 57.138 58.100 0.082 0.000 1.055 392 Y CB 0.496 39.004 38.460 0.081 0.000 1.304 392 Y HN 0.553 nan 8.280 nan 0.000 0.455 393 S N 1.088 116.818 115.700 0.050 0.000 2.578 393 S HA 0.910 5.380 4.470 0.000 0.000 0.301 393 S C -0.638 173.993 174.600 0.050 0.000 1.091 393 S CA 0.045 58.199 58.200 -0.077 0.000 1.032 393 S CB 1.516 64.672 63.200 -0.073 0.000 1.064 393 S HN 1.523 nan 8.310 nan 0.000 0.508 394 S N 0.904 116.595 115.700 -0.015 0.000 2.651 394 S HA 0.714 5.184 4.470 0.000 0.000 0.279 394 S C -0.894 173.736 174.600 0.051 0.000 1.148 394 S CA -0.876 57.374 58.200 0.084 0.000 0.837 394 S CB 1.173 64.458 63.200 0.141 0.000 1.138 394 S HN 0.709 nan 8.310 nan 0.000 0.478 395 S N 1.475 117.237 115.700 0.102 0.000 2.452 395 S HA 0.515 4.985 4.470 0.000 0.000 0.284 395 S C -0.638 174.021 174.600 0.099 0.000 1.171 395 S CA -0.368 57.877 58.200 0.075 0.000 1.064 395 S CB 0.731 63.974 63.200 0.072 0.000 0.967 395 S HN 0.672 nan 8.310 nan 0.000 0.484 396 Q N 2.742 122.567 119.800 0.043 0.000 2.394 396 Q HA 0.556 4.897 4.340 0.000 0.000 0.261 396 Q C 0.647 176.645 176.000 -0.003 0.000 1.023 396 Q CA 0.324 56.148 55.803 0.036 0.000 0.720 396 Q CB 0.490 29.238 28.738 0.016 0.000 1.241 396 Q HN 0.810 nan 8.270 nan 0.000 0.483 397 G N 3.805 112.592 108.800 -0.021 0.000 2.634 397 G HA2 -0.380 3.580 3.960 0.000 0.000 0.318 397 G HA3 -0.380 3.580 3.960 0.000 0.000 0.318 397 G C 0.890 175.770 174.900 -0.033 0.000 1.207 397 G CA 0.625 45.703 45.100 -0.036 0.000 0.987 397 G HN 0.609 nan 8.290 nan 0.000 0.547 398 M N 2.093 121.675 119.600 -0.030 0.000 2.374 398 M HA 0.221 4.701 4.480 0.000 0.000 0.264 398 M C 1.418 177.703 176.300 -0.025 0.000 1.067 398 M CA 1.853 57.136 55.300 -0.028 0.000 1.103 398 M CB -1.012 31.571 32.600 -0.029 0.000 1.402 398 M HN 1.173 nan 8.290 nan 0.000 0.444 399 G N -1.113 107.673 108.800 -0.024 0.000 2.554 399 G HA2 0.282 4.243 3.960 0.000 0.000 0.306 399 G HA3 0.282 4.243 3.960 0.000 0.000 0.306 399 G C -1.526 173.359 174.900 -0.024 0.000 1.320 399 G CA -0.524 44.562 45.100 -0.023 0.000 0.800 399 G HN -0.004 nan 8.290 nan 0.000 0.481 400 S N -0.864 114.818 115.700 -0.029 0.000 2.545 400 S HA 0.624 5.094 4.470 0.000 0.000 0.275 400 S C 0.188 174.749 174.600 -0.066 0.000 1.299 400 S CA -0.007 58.169 58.200 -0.040 0.000 1.048 400 S CB 0.607 63.780 63.200 -0.044 0.000 0.938 400 S HN 1.610 nan 8.310 nan 0.000 0.496 401 V N 3.279 123.141 119.914 -0.086 0.000 3.130 401 V HA 0.676 4.797 4.120 0.000 0.000 0.310 401 V C -0.978 175.002 176.094 -0.189 0.000 1.158 401 V CA -1.134 61.087 62.300 -0.132 0.000 1.029 401 V CB 1.505 33.258 31.823 -0.116 0.000 1.057 401 V HN 0.738 nan 8.190 nan 0.000 0.436 402 L N 2.576 123.653 121.223 -0.244 0.000 2.325 402 L HA 0.638 4.978 4.340 0.000 0.000 0.279 402 L C -0.126 176.542 176.870 -0.337 0.000 1.054 402 L CA -0.412 54.247 54.840 -0.302 0.000 0.804 402 L CB 1.286 43.148 42.059 -0.327 0.000 1.200 402 L HN 0.778 nan 8.230 nan 0.000 0.436 403 N N 3.037 121.438 118.700 -0.498 0.000 2.284 403 N HA 0.620 5.360 4.740 0.000 0.000 0.289 403 N C -1.316 173.991 175.510 -0.339 0.000 1.179 403 N CA -0.619 52.133 53.050 -0.496 0.000 0.774 403 N CB 2.942 40.924 38.487 -0.842 0.000 1.548 403 N HN 0.336 nan 8.380 nan 0.000 0.473 404 L N 0.945 122.139 121.223 -0.048 0.000 2.334 404 L HA 0.680 5.020 4.340 0.000 0.000 0.276 404 L C -0.419 176.614 176.870 0.271 0.000 1.014 404 L CA -0.982 53.983 54.840 0.208 0.000 0.815 404 L CB 2.138 44.378 42.059 0.301 0.000 1.268 404 L HN 0.160 nan 8.230 nan 0.000 0.428 405 V N 1.704 121.836 119.914 0.363 0.000 2.686 405 V HA 0.465 4.585 4.120 0.000 0.000 0.306 405 V C -0.121 176.112 176.094 0.233 0.000 1.065 405 V CA -0.425 62.028 62.300 0.254 0.000 0.894 405 V CB 2.536 34.479 31.823 0.201 0.000 1.004 405 V HN 0.897 nan 8.190 nan 0.000 0.424 406 S N 3.230 119.059 115.700 0.215 0.000 2.576 406 S HA 0.129 4.599 4.470 0.000 0.000 0.276 406 S C 1.336 175.985 174.600 0.081 0.000 1.339 406 S CA 0.300 58.604 58.200 0.174 0.000 1.039 406 S CB 1.178 64.500 63.200 0.204 0.000 0.902 406 S HN 1.308 nan 8.310 nan 0.000 0.516 407 T N -1.746 112.826 114.554 0.030 0.000 3.007 407 T HA -0.115 4.235 4.350 0.000 0.000 0.270 407 T C 0.853 175.479 174.700 -0.123 0.000 1.107 407 T CA 1.090 63.149 62.100 -0.069 0.000 1.118 407 T CB -0.755 68.027 68.868 -0.144 0.000 0.889 407 T HN 0.809 nan 8.240 nan 0.000 0.506 408 D N 0.669 121.031 120.400 -0.063 0.000 2.340 408 D HA 0.251 4.891 4.640 0.000 0.000 0.220 408 D C 1.697 177.979 176.300 -0.030 0.000 1.039 408 D CA 0.455 54.417 54.000 -0.063 0.000 0.866 408 D CB -0.821 39.954 40.800 -0.042 0.000 0.913 408 D HN 0.521 nan 8.370 nan 0.000 0.523 409 G N 0.683 109.479 108.800 -0.008 0.000 2.184 409 G HA2 -0.435 3.525 3.960 0.000 0.000 0.264 409 G HA3 -0.435 3.525 3.960 0.000 0.000 0.264 409 G C 1.283 176.199 174.900 0.026 0.000 0.975 409 G CA 0.404 45.502 45.100 -0.005 0.000 0.642 409 G HN 0.436 nan 8.290 nan 0.000 0.536 410 R N -1.385 119.156 120.500 0.068 0.000 2.153 410 R HA 0.316 4.657 4.340 0.000 0.000 0.218 410 R C 0.620 177.043 176.300 0.205 0.000 1.072 410 R CA 0.992 57.158 56.100 0.110 0.000 0.990 410 R CB 0.155 30.521 30.300 0.110 0.000 0.889 410 R HN 0.410 nan 8.270 nan 0.000 0.452 411 F N 0.998 120.983 119.950 0.058 0.000 2.547 411 F HA 0.404 4.931 4.527 0.000 0.000 0.316 411 F C -1.253 174.602 175.800 0.090 0.000 1.121 411 F CA -1.022 57.025 58.000 0.077 0.000 0.911 411 F CB 1.437 40.499 39.000 0.105 0.000 1.179 411 F HN -0.362 nan 8.300 nan 0.000 0.443 412 K N 4.786 124.720 120.400 -0.777 0.000 2.427 412 K HA 0.914 5.235 4.320 0.000 0.000 0.252 412 K C -1.586 174.567 176.600 -0.745 0.000 0.931 412 K CA -1.164 54.830 56.287 -0.488 0.000 0.793 412 K CB 2.300 34.661 32.500 -0.233 0.000 1.211 412 K HN 0.660 nan 8.250 nan 0.000 0.426 413 A N 2.134 124.748 122.820 -0.342 0.000 2.547 413 A HA 0.503 4.823 4.320 0.000 0.000 0.297 413 A C -1.368 176.156 177.584 -0.100 0.000 1.056 413 A CA -0.780 51.134 52.037 -0.204 0.000 0.688 413 A CB 1.543 20.541 19.000 -0.002 0.000 1.282 413 A HN 0.738 nan 8.150 nan 0.000 0.400 414 R N 1.430 121.875 120.500 -0.092 0.000 2.357 414 R HA 0.529 4.869 4.340 0.000 0.000 0.296 414 R C -0.822 175.420 176.300 -0.097 0.000 1.052 414 R CA -0.569 55.465 56.100 -0.111 0.000 0.988 414 R CB 0.400 30.645 30.300 -0.093 0.000 1.025 414 R HN 0.643 nan 8.270 nan 0.000 0.469 415 L N 5.288 126.426 121.223 -0.143 0.000 2.464 415 L HA 0.249 4.589 4.340 0.000 0.000 0.264 415 L C -1.722 175.047 176.870 -0.167 0.000 1.199 415 L CA -1.287 53.457 54.840 -0.161 0.000 0.818 415 L CB 0.124 42.044 42.059 -0.232 0.000 1.102 415 L HN 0.631 nan 8.230 nan 0.000 0.473 416 P HA 0.125 nan 4.420 nan 0.000 0.268 416 P C -1.003 176.175 177.300 -0.203 0.000 1.204 416 P CA -0.429 62.551 63.100 -0.199 0.000 0.768 416 P CB 0.438 31.958 31.700 -0.299 0.000 0.842 417 A N 2.695 125.423 122.820 -0.153 0.000 2.462 417 A HA 0.377 4.697 4.320 0.000 0.000 0.243 417 A C 0.765 178.267 177.584 -0.137 0.000 1.076 417 A CA 0.387 52.343 52.037 -0.135 0.000 0.773 417 A CB -0.277 18.665 19.000 -0.097 0.000 1.010 417 A HN 0.582 nan 8.150 nan 0.000 0.493 418 T N -0.926 113.554 114.554 -0.124 0.000 2.819 418 T HA 0.397 4.747 4.350 0.000 0.000 0.271 418 T C 0.378 175.037 174.700 -0.067 0.000 0.986 418 T CA 0.225 62.268 62.100 -0.095 0.000 0.989 418 T CB 0.679 69.499 68.868 -0.079 0.000 1.396 418 T HN 0.714 nan 8.240 nan 0.000 0.597 419 D N -0.371 120.000 120.400 -0.048 0.000 2.400 419 D HA 0.365 5.005 4.640 0.000 0.000 0.243 419 D C 0.516 176.791 176.300 -0.042 0.000 1.184 419 D CA -0.273 53.702 54.000 -0.042 0.000 0.853 419 D CB -0.470 40.309 40.800 -0.035 0.000 0.944 419 D HN 0.676 nan 8.370 nan 0.000 0.501 420 G N -0.225 108.549 108.800 -0.044 0.000 2.488 420 G HA2 0.376 4.336 3.960 0.000 0.000 0.301 420 G HA3 0.376 4.336 3.960 0.000 0.000 0.301 420 G C -1.662 173.212 174.900 -0.042 0.000 1.339 420 G CA -0.953 44.120 45.100 -0.045 0.000 0.803 420 G HN 0.288 nan 8.290 nan 0.000 0.482 421 Q N -0.754 119.025 119.800 -0.035 0.000 2.259 421 Q HA 0.697 5.037 4.340 0.000 0.000 0.246 421 Q C -0.941 175.057 176.000 -0.003 0.000 0.920 421 Q CA -0.729 55.056 55.803 -0.030 0.000 0.895 421 Q CB 2.159 30.883 28.738 -0.024 0.000 1.220 421 Q HN 0.343 nan 8.270 nan 0.000 0.439 422 V N 2.043 121.941 119.914 -0.027 0.000 2.540 422 V HA 0.554 4.674 4.120 0.000 0.000 0.302 422 V C -0.364 175.723 176.094 -0.012 0.000 1.035 422 V CA -0.754 61.543 62.300 -0.005 0.000 0.873 422 V CB 1.476 33.220 31.823 -0.133 0.000 0.992 422 V HN 0.816 nan 8.190 nan 0.000 0.428 423 K N 2.460 122.900 120.400 0.067 0.000 2.495 423 K HA 0.701 5.022 4.320 0.000 0.000 0.268 423 K C -1.005 175.678 176.600 0.138 0.000 1.008 423 K CA -1.064 55.190 56.287 -0.054 0.000 0.882 423 K CB 1.933 34.277 32.500 -0.259 0.000 1.443 423 K HN 0.353 nan 8.250 nan 0.000 0.447 424 F N -0.484 119.543 119.950 0.128 0.000 3.039 424 F HA -0.159 4.368 4.527 0.000 0.000 0.287 424 F C -2.076 173.829 175.800 0.174 0.000 0.956 424 F CA -0.267 57.822 58.000 0.147 0.000 0.971 424 F CB -1.946 37.136 39.000 0.137 0.000 0.943 424 F HN 0.321 nan 8.300 nan 0.000 0.766 425 P HA 0.439 nan 4.420 nan 0.000 0.271 425 P C -0.374 177.124 177.300 0.330 0.000 1.216 425 P CA 0.260 63.534 63.100 0.290 0.000 0.776 425 P CB 1.625 33.427 31.700 0.170 0.000 0.881 426 A N 3.772 126.817 122.820 0.375 0.000 2.375 426 A HA 0.401 4.722 4.320 0.000 0.000 0.295 426 A C -1.211 176.742 177.584 0.615 0.000 1.066 426 A CA -0.636 51.687 52.037 0.476 0.000 0.722 426 A CB 0.893 20.162 19.000 0.450 0.000 1.206 426 A HN 0.526 nan 8.150 nan 0.000 0.435 427 W N 3.958 125.440 121.300 0.303 0.000 2.311 427 W HA 0.410 5.071 4.660 0.000 0.000 0.310 427 W C 0.705 177.081 176.519 -0.239 0.000 1.274 427 W CA -0.039 57.364 57.345 0.097 0.000 1.215 427 W CB 1.628 31.105 29.460 0.028 0.000 1.227 427 W HN 0.890 nan 8.180 nan 0.000 0.523 428 S N 7.193 122.679 115.700 -0.356 0.000 2.589 428 S HA 0.338 4.809 4.470 0.000 0.000 0.265 428 S C -2.015 172.299 174.600 -0.478 0.000 1.342 428 S CA -0.965 56.483 58.200 -1.254 0.000 1.005 428 S CB 1.089 63.376 63.200 -1.523 0.000 0.909 428 S HN 0.361 nan 8.310 nan 0.000 0.555 429 P HA 0.170 nan 4.420 nan 0.000 0.286 429 P C -0.517 176.622 177.300 -0.268 0.000 1.293 429 P CA -0.497 62.431 63.100 -0.288 0.000 0.770 429 P CB 0.058 31.675 31.700 -0.139 0.000 1.206 430 Y N -0.994 119.241 120.300 -0.109 0.000 2.702 430 Y HA 0.049 4.599 4.550 0.000 0.000 0.336 430 Y C 1.232 177.093 175.900 -0.064 0.000 1.235 430 Y CA 0.891 58.942 58.100 -0.082 0.000 1.492 430 Y CB -0.481 37.940 38.460 -0.065 0.000 1.308 430 Y HN 0.078 nan 8.280 nan 0.000 0.589 431 L N 0.000 121.305 121.223 0.136 0.000 2.949 431 L HA 0.000 4.340 4.340 0.000 0.000 0.249 431 L CA 0.000 54.894 54.840 0.090 0.000 0.813 431 L CB 0.000 42.105 42.059 0.076 0.000 0.961 431 L HN 0.000 nan 8.230 nan 0.000 0.502