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_C 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 XQQHIAKQDL 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 3.961 3.960 0.002 0.000 0.244 35 G C 0.000 174.863 174.900 -0.061 0.000 0.946 35 G CA 0.000 45.069 45.100 -0.051 0.000 0.502 36 R N 0.993 121.389 120.500 -0.173 0.000 2.421 36 R HA 0.371 4.712 4.340 0.002 0.000 0.305 36 R C -2.231 174.117 176.300 0.080 0.000 1.039 36 R CA -0.886 55.153 56.100 -0.102 0.000 1.003 36 R CB 0.317 30.457 30.300 -0.267 0.000 0.959 36 R HN 0.150 nan 8.270 nan 0.000 0.427 37 P HA 0.044 nan 4.420 nan 0.000 0.268 37 P C -0.748 176.664 177.300 0.187 0.000 1.204 37 P CA 0.211 63.395 63.100 0.140 0.000 0.768 37 P CB 0.619 32.387 31.700 0.113 0.000 0.842 38 I N 1.189 121.872 120.570 0.189 0.000 2.752 38 I HA 0.574 4.746 4.170 0.002 0.000 0.295 38 I C -0.456 175.718 176.117 0.095 0.000 1.219 38 I CA -0.876 60.508 61.300 0.139 0.000 1.030 38 I CB 2.145 40.230 38.000 0.141 0.000 1.259 38 I HN 0.391 nan 8.210 nan 0.000 0.423 39 G N 5.812 114.614 108.800 0.004 0.000 2.338 39 G HA2 0.562 4.523 3.960 0.002 0.000 0.298 39 G HA3 0.562 4.523 3.960 0.002 0.000 0.298 39 G C -1.251 173.589 174.900 -0.101 0.000 1.140 39 G CA -0.286 44.800 45.100 -0.023 0.000 0.860 39 G HN 0.381 nan 8.290 nan 0.000 0.470 40 V N 3.569 123.495 119.914 0.021 0.000 2.380 40 V HA 0.238 4.359 4.120 0.002 0.000 0.286 40 V C -0.005 176.152 176.094 0.105 0.000 1.015 40 V CA -0.711 61.604 62.300 0.025 0.000 0.834 40 V CB 1.359 33.180 31.823 -0.003 0.000 1.009 40 V HN 0.567 nan 8.190 nan 0.000 0.428 41 V N 6.802 126.793 119.914 0.129 0.000 2.509 41 V HA 0.340 4.461 4.120 0.002 0.000 0.284 41 V C -2.068 174.179 176.094 0.254 0.000 1.047 41 V CA -2.057 60.360 62.300 0.194 0.000 0.952 41 V CB 1.493 33.419 31.823 0.171 0.000 0.988 41 V HN 0.663 nan 8.190 nan 0.000 0.469 42 P HA 0.002 nan 4.420 nan 0.000 0.263 42 P C -0.504 177.010 177.300 0.357 0.000 1.175 42 P CA 0.133 63.358 63.100 0.209 0.000 0.761 42 P CB 0.087 31.869 31.700 0.136 0.000 0.794 43 F N 1.602 121.581 119.950 0.048 0.000 2.471 43 F HA 0.113 4.640 4.527 0.001 0.000 0.353 43 F C 1.546 177.416 175.800 0.116 0.000 1.113 43 F CA -0.322 57.720 58.000 0.070 0.000 1.262 43 F CB -0.140 38.899 39.000 0.064 0.000 1.146 43 F HN 0.319 nan 8.300 nan 0.000 0.578 44 Q N 4.601 124.531 119.800 0.215 0.000 2.255 44 Q HA -0.022 4.319 4.340 0.002 0.000 0.280 44 Q C -0.440 175.728 176.000 0.279 0.000 1.068 44 Q CA 0.254 56.164 55.803 0.177 0.000 0.911 44 Q CB 0.569 29.346 28.738 0.064 0.000 1.157 44 Q HN 0.754 nan 8.270 nan 0.000 0.380 52 P HA 0.210 nan 4.420 nan 0.000 0.227 52 P C 0.082 177.162 177.300 -0.367 0.000 1.161 52 P CA 1.097 63.928 63.100 -0.449 0.000 0.788 52 P CB 0.480 31.880 31.700 -0.500 0.000 0.822 53 E N -0.444 119.519 120.200 -0.396 0.000 2.375 53 E HA 0.230 4.581 4.350 0.002 0.000 0.280 53 E C -1.798 174.621 176.600 -0.302 0.000 0.972 53 E CA -0.628 55.586 56.400 -0.310 0.000 0.782 53 E CB 0.870 30.391 29.700 -0.299 0.000 1.229 53 E HN -0.275 nan 8.360 nan 0.000 0.439 54 D N 5.309 125.550 120.400 -0.265 0.000 2.483 54 D HA 0.122 4.763 4.640 0.002 0.000 0.220 54 D C 1.089 177.191 176.300 -0.330 0.000 1.173 54 D CA -0.163 53.688 54.000 -0.248 0.000 0.964 54 D CB 0.148 40.836 40.800 -0.187 0.000 1.046 54 D HN 0.413 nan 8.370 nan 0.000 0.517 55 I N 2.295 122.616 120.570 -0.416 0.000 2.163 55 I HA -0.162 4.009 4.170 0.002 0.000 0.243 55 I C 2.391 178.022 176.117 -0.809 0.000 1.085 55 I CA 1.053 61.975 61.300 -0.629 0.000 1.347 55 I CB -1.392 36.151 38.000 -0.761 0.000 1.044 55 I HN 0.411 nan 8.210 nan 0.000 0.408 56 G N 0.632 108.904 108.800 -0.880 0.000 2.450 56 G HA2 -0.201 3.760 3.960 0.002 0.000 0.220 56 G HA3 -0.201 3.760 3.960 0.002 0.000 0.220 56 G C 1.737 176.459 174.900 -0.296 0.000 1.130 56 G CA 0.933 45.712 45.100 -0.535 0.000 0.760 56 G HN 0.503 nan 8.290 nan 0.000 0.557 57 G N 0.808 109.451 108.800 -0.261 0.000 2.408 57 G HA2 -0.094 3.867 3.960 0.002 0.000 0.217 57 G HA3 -0.094 3.867 3.960 0.002 0.000 0.217 57 G C 1.743 176.512 174.900 -0.219 0.000 1.150 57 G CA 0.677 45.665 45.100 -0.187 0.000 0.776 57 G HN 0.454 nan 8.290 nan 0.000 0.542 58 I N 0.367 120.758 120.570 -0.298 0.000 2.202 58 I HA -0.133 4.038 4.170 0.002 0.000 0.242 58 I C 2.753 178.694 176.117 -0.294 0.000 1.091 58 I CA 0.402 61.514 61.300 -0.313 0.000 1.368 58 I CB -0.267 37.474 38.000 -0.431 0.000 1.058 58 I HN 0.006 nan 8.210 nan 0.000 0.410 59 V N 1.224 120.942 119.914 -0.326 0.000 2.287 59 V HA -0.335 3.786 4.120 0.002 0.000 0.248 59 V C 2.749 178.678 176.094 -0.274 0.000 1.053 59 V CA 2.154 64.270 62.300 -0.307 0.000 1.027 59 V CB -1.080 30.584 31.823 -0.264 0.000 0.646 59 V HN 0.509 nan 8.190 nan 0.000 0.447 60 A N -0.135 122.562 122.820 -0.205 0.000 1.902 60 A HA -0.116 4.205 4.320 0.002 0.000 0.217 60 A C 2.428 179.913 177.584 -0.165 0.000 1.181 60 A CA 2.173 54.119 52.037 -0.152 0.000 0.623 60 A CB -0.822 18.124 19.000 -0.090 0.000 0.818 60 A HN 0.582 nan 8.150 nan 0.000 0.443 61 A N -0.009 122.714 122.820 -0.161 0.000 1.877 61 A HA -0.180 4.141 4.320 0.002 0.000 0.216 61 A C 1.803 179.292 177.584 -0.159 0.000 1.186 61 A CA 1.904 53.864 52.037 -0.128 0.000 0.620 61 A CB -0.626 18.328 19.000 -0.077 0.000 0.822 61 A HN 0.459 nan 8.150 nan 0.000 0.443 62 D N 0.211 120.450 120.400 -0.269 0.000 2.092 62 D HA -0.139 4.502 4.640 0.002 0.000 0.193 62 D C 1.981 177.944 176.300 -0.562 0.000 0.994 62 D CA 1.232 54.885 54.000 -0.578 0.000 0.828 62 D CB -0.434 39.625 40.800 -1.235 0.000 0.963 62 D HN 0.444 nan 8.370 nan 0.000 0.450 63 L N 0.143 121.116 121.223 -0.416 0.000 2.046 63 L HA -0.156 4.185 4.340 0.002 0.000 0.208 63 L C 2.629 179.561 176.870 0.102 0.000 1.077 63 L CA 0.999 55.785 54.840 -0.090 0.000 0.747 63 L CB -0.285 41.640 42.059 -0.223 0.000 0.896 63 L HN -0.024 nan 8.230 nan 0.000 0.432 64 R N 0.384 120.827 120.500 -0.094 0.000 2.064 64 R HA -0.123 4.218 4.340 0.002 0.000 0.228 64 R C 2.236 178.257 176.300 -0.464 0.000 1.144 64 R CA 1.606 57.519 56.100 -0.310 0.000 0.932 64 R CB -0.127 29.865 30.300 -0.514 0.000 0.833 64 R HN 0.260 nan 8.270 nan 0.000 0.429 65 N N 0.430 118.956 118.700 -0.290 0.000 2.137 65 N HA -0.190 4.551 4.740 0.002 0.000 0.190 65 N C 1.708 177.374 175.510 0.260 0.000 1.017 65 N CA 1.850 54.937 53.050 0.061 0.000 0.859 65 N CB -0.434 38.275 38.487 0.368 0.000 1.002 65 N HN 0.398 nan 8.380 nan 0.000 0.428 66 S N -0.740 115.126 115.700 0.277 0.000 2.474 66 S HA 0.017 4.488 4.470 0.002 0.000 0.235 66 S C 1.649 176.414 174.600 0.275 0.000 0.997 66 S CA 1.213 59.598 58.200 0.308 0.000 0.949 66 S CB -0.374 63.119 63.200 0.488 0.000 0.766 66 S HN 0.503 nan 8.310 nan 0.000 0.517 67 G N 1.496 110.433 108.800 0.228 0.000 2.184 67 G HA2 -0.293 3.668 3.960 0.002 0.000 0.264 67 G HA3 -0.293 3.668 3.960 0.002 0.000 0.264 67 G C 0.906 175.882 174.900 0.126 0.000 0.975 67 G CA 0.647 45.865 45.100 0.196 0.000 0.642 67 G HN 0.547 nan 8.290 nan 0.000 0.536 68 K N -0.827 119.673 120.400 0.166 0.000 2.356 68 K HA 0.353 4.675 4.320 0.002 0.000 0.195 68 K C 0.305 176.660 176.600 -0.407 0.000 1.037 68 K CA 0.409 56.637 56.287 -0.099 0.000 1.014 68 K CB 0.428 32.869 32.500 -0.099 0.000 0.815 68 K HN 0.420 nan 8.250 nan 0.000 0.507 69 F N 0.464 120.466 119.950 0.087 0.000 2.577 69 F HA 0.306 4.831 4.527 -0.002 0.000 0.318 69 F C 0.239 176.048 175.800 0.015 0.000 1.065 69 F CA -1.322 56.707 58.000 0.048 0.000 0.929 69 F CB 1.337 40.373 39.000 0.061 0.000 1.237 69 F HN -0.226 nan 8.300 nan 0.000 0.468 70 N N 3.000 121.825 118.700 0.209 0.000 2.851 70 N HA 0.402 5.143 4.740 0.002 0.000 0.248 70 N C -3.058 172.533 175.510 0.135 0.000 1.221 70 N CA -2.449 50.678 53.050 0.130 0.000 0.847 70 N CB 0.735 39.280 38.487 0.096 0.000 1.150 70 N HN 0.066 nan 8.380 nan 0.000 0.507 71 P HA -0.004 nan 4.420 nan 0.000 0.264 71 P C -0.100 177.258 177.300 0.096 0.000 1.193 71 P CA -0.431 62.720 63.100 0.085 0.000 0.763 71 P CB 0.539 32.254 31.700 0.025 0.000 0.810 72 L N 3.879 125.180 121.223 0.130 0.000 2.601 72 L HA -0.010 4.331 4.340 0.002 0.000 0.277 72 L C 0.673 177.608 176.870 0.108 0.000 1.219 72 L CA 0.554 55.477 54.840 0.140 0.000 0.915 72 L CB -0.530 41.661 42.059 0.220 0.000 1.160 72 L HN 0.379 nan 8.230 nan 0.000 0.494 73 D N 4.313 124.762 120.400 0.082 0.000 2.488 73 D HA -0.072 4.569 4.640 0.002 0.000 0.238 73 D C 1.030 177.370 176.300 0.066 0.000 1.138 73 D CA 0.229 54.267 54.000 0.064 0.000 0.873 73 D CB 0.768 41.600 40.800 0.053 0.000 1.183 73 D HN 0.605 nan 8.370 nan 0.000 0.458 74 R N 2.737 123.272 120.500 0.059 0.000 2.127 74 R HA -0.144 4.197 4.340 0.002 0.000 0.238 74 R C 1.968 178.293 176.300 0.043 0.000 1.134 74 R CA 1.355 57.492 56.100 0.061 0.000 0.975 74 R CB -0.165 30.166 30.300 0.053 0.000 0.865 74 R HN 0.504 nan 8.270 nan 0.000 0.447 75 A N 0.949 123.788 122.820 0.031 0.000 2.125 75 A HA -0.122 4.199 4.320 0.002 0.000 0.219 75 A C 1.702 179.288 177.584 0.004 0.000 1.156 75 A CA 1.017 53.064 52.037 0.018 0.000 0.671 75 A CB -0.153 18.857 19.000 0.017 0.000 0.794 75 A HN 0.224 nan 8.150 nan 0.000 0.459 76 R N -0.725 119.779 120.500 0.006 0.000 2.334 76 R HA 0.298 4.639 4.340 0.002 0.000 0.216 76 R C -0.493 175.767 176.300 -0.067 0.000 0.905 76 R CA -0.323 55.764 56.100 -0.021 0.000 1.064 76 R CB -0.038 30.260 30.300 -0.003 0.000 1.046 76 R HN 0.387 nan 8.270 nan 0.000 0.508 77 L N 3.539 124.736 121.223 -0.044 0.000 2.513 77 L HA 0.058 4.399 4.340 0.002 0.000 0.272 77 L C -1.014 175.725 176.870 -0.219 0.000 1.187 77 L CA -0.934 53.839 54.840 -0.111 0.000 0.895 77 L CB 0.387 42.470 42.059 0.041 0.000 1.147 77 L HN -0.062 nan 8.230 nan 0.000 0.483 78 P HA -0.050 nan 4.420 nan 0.000 0.240 78 P C -0.431 176.710 177.300 -0.266 0.000 1.190 78 P CA 0.617 63.480 63.100 -0.395 0.000 0.781 78 P CB 0.555 31.883 31.700 -0.620 0.000 0.931 79 Q N -2.066 117.616 119.800 -0.197 0.000 2.776 79 Q HA 0.346 4.687 4.340 0.002 0.000 0.289 79 Q C -1.393 174.685 176.000 0.130 0.000 0.912 79 Q CA -0.860 54.937 55.803 -0.009 0.000 0.789 79 Q CB 0.428 29.186 28.738 0.033 0.000 1.498 79 Q HN -0.186 nan 8.270 nan 0.000 0.408 80 Q N 1.132 121.012 119.800 0.134 0.000 2.851 80 Q HA 0.339 4.680 4.340 0.002 0.000 0.331 80 Q C -2.309 173.778 176.000 0.145 0.000 0.979 80 Q CA -1.703 54.199 55.803 0.165 0.000 0.955 80 Q CB 1.177 29.988 28.738 0.122 0.000 1.298 80 Q HN 0.452 nan 8.270 nan 0.000 0.432 81 P HA 0.047 nan 4.420 nan 0.000 0.271 81 P C 0.430 177.764 177.300 0.057 0.000 1.216 81 P CA 0.111 63.276 63.100 0.109 0.000 0.776 81 P CB 1.207 32.985 31.700 0.129 0.000 0.881 82 G N 0.429 109.243 108.800 0.024 0.000 3.277 82 G HA2 0.287 4.248 3.960 0.002 0.000 0.243 82 G HA3 0.287 4.248 3.960 0.002 0.000 0.243 82 G C 0.056 174.919 174.900 -0.061 0.000 1.107 82 G CA 0.062 45.155 45.100 -0.012 0.000 0.771 82 G HN 0.731 nan 8.290 nan 0.000 0.544 83 S N -2.298 113.369 115.700 -0.055 0.000 2.588 83 S HA 0.646 5.118 4.470 0.002 0.000 0.269 83 S C 0.948 175.509 174.600 -0.065 0.000 1.157 83 S CA 0.226 58.380 58.200 -0.076 0.000 0.824 83 S CB 1.296 64.462 63.200 -0.058 0.000 1.126 83 S HN 0.548 nan 8.310 nan 0.000 0.464 84 A N 0.998 123.770 122.820 -0.079 0.000 1.908 84 A HA -0.117 4.204 4.320 0.002 0.000 0.218 84 A C 2.071 179.633 177.584 -0.038 0.000 1.181 84 A CA 1.903 53.898 52.037 -0.069 0.000 0.627 84 A CB -1.250 17.705 19.000 -0.076 0.000 0.818 84 A HN 0.861 nan 8.150 nan 0.000 0.445 85 Q N -0.756 119.025 119.800 -0.031 0.000 2.181 85 Q HA -0.217 4.124 4.340 0.002 0.000 0.205 85 Q C 1.681 177.684 176.000 0.006 0.000 0.980 85 Q CA 1.673 57.468 55.803 -0.013 0.000 0.862 85 Q CB -0.152 28.577 28.738 -0.016 0.000 0.905 85 Q HN 0.796 nan 8.270 nan 0.000 0.429 86 E N -0.205 120.001 120.200 0.010 0.000 2.427 86 E HA -0.005 4.347 4.350 0.002 0.000 0.196 86 E C -0.089 176.556 176.600 0.076 0.000 1.028 86 E CA -0.155 56.267 56.400 0.036 0.000 0.864 86 E CB 0.465 30.185 29.700 0.035 0.000 0.813 86 E HN 0.018 nan 8.360 nan 0.000 0.514 87 V N 2.303 122.257 119.914 0.067 0.000 2.529 87 V HA -0.053 4.068 4.120 0.002 0.000 0.292 87 V C 0.197 176.382 176.094 0.151 0.000 1.028 87 V CA 0.533 62.907 62.300 0.123 0.000 1.074 87 V CB 0.905 32.730 31.823 0.004 0.000 0.958 87 V HN 0.165 nan 8.190 nan 0.000 0.481 88 Q N 6.704 126.654 119.800 0.250 0.000 2.509 88 Q HA 0.249 4.590 4.340 0.002 0.000 0.230 88 Q C -1.722 174.445 176.000 0.279 0.000 1.089 88 Q CA -1.683 54.234 55.803 0.190 0.000 0.901 88 Q CB 1.423 30.234 28.738 0.122 0.000 1.208 88 Q HN 0.515 nan 8.270 nan 0.000 0.529 89 P HA -0.274 nan 4.420 nan 0.000 0.216 89 P C 0.937 178.363 177.300 0.210 0.000 1.153 89 P CA 1.426 64.659 63.100 0.221 0.000 0.858 89 P CB 0.291 32.057 31.700 0.111 0.000 0.789 90 A N -0.095 122.801 122.820 0.126 0.000 1.978 90 A HA -0.152 4.169 4.320 0.002 0.000 0.220 90 A C 2.308 179.922 177.584 0.051 0.000 1.170 90 A CA 2.104 54.188 52.037 0.078 0.000 0.636 90 A CB -1.542 17.484 19.000 0.044 0.000 0.810 90 A HN 0.229 nan 8.150 nan 0.000 0.448 91 A N -1.754 121.079 122.820 0.021 0.000 2.015 91 A HA -0.040 4.282 4.320 0.002 0.000 0.219 91 A C 1.877 179.314 177.584 -0.245 0.000 1.163 91 A CA 1.203 53.151 52.037 -0.148 0.000 0.646 91 A CB -0.651 18.193 19.000 -0.260 0.000 0.806 91 A HN 0.754 nan 8.150 nan 0.000 0.448 92 W N 0.369 121.679 121.300 0.018 0.000 2.525 92 W HA -0.021 4.642 4.660 0.004 0.000 0.288 92 W C 2.793 179.326 176.519 0.022 0.000 1.200 92 W CA 1.127 58.485 57.345 0.022 0.000 1.349 92 W CB -0.431 29.044 29.460 0.024 0.000 1.102 92 W HN 0.376 nan 8.180 nan 0.000 0.558 93 S N 0.476 116.310 115.700 0.224 0.000 2.442 93 S HA -0.092 4.379 4.470 0.002 0.000 0.236 93 S C 1.845 176.494 174.600 0.082 0.000 1.007 93 S CA 1.060 59.340 58.200 0.135 0.000 0.965 93 S CB -0.771 62.490 63.200 0.103 0.000 0.773 93 S HN 0.137 nan 8.310 nan 0.000 0.504 94 A N 1.258 124.108 122.820 0.051 0.000 2.121 94 A HA 0.332 4.653 4.320 0.002 0.000 0.218 94 A C 1.894 179.485 177.584 0.012 0.000 1.154 94 A CA 0.740 52.785 52.037 0.014 0.000 0.679 94 A CB -0.501 18.487 19.000 -0.020 0.000 0.795 94 A HN 0.600 nan 8.150 nan 0.000 0.458 95 L N -1.525 119.716 121.223 0.030 0.000 2.769 95 L HA 0.312 4.653 4.340 0.002 0.000 0.240 95 L C 1.351 178.266 176.870 0.076 0.000 1.163 95 L CA 0.350 55.212 54.840 0.037 0.000 0.962 95 L CB -0.014 42.056 42.059 0.018 0.000 1.258 95 L HN 0.469 nan 8.230 nan 0.000 0.513 96 G N 1.371 110.219 108.800 0.081 0.000 2.147 96 G HA2 -0.279 3.682 3.960 0.002 0.000 0.244 96 G HA3 -0.279 3.682 3.960 0.002 0.000 0.244 96 G C -0.000 174.965 174.900 0.109 0.000 1.005 96 G CA -0.050 45.099 45.100 0.081 0.000 0.713 96 G HN 0.326 nan 8.290 nan 0.000 0.515 97 I N 1.039 121.704 120.570 0.159 0.000 2.339 97 I HA 0.363 4.535 4.170 0.002 0.000 0.290 97 I C 0.584 176.797 176.117 0.159 0.000 0.994 97 I CA -0.530 60.884 61.300 0.190 0.000 1.191 97 I CB 1.599 39.791 38.000 0.320 0.000 1.343 97 I HN 0.194 nan 8.210 nan 0.000 0.458 98 D N 4.600 125.060 120.400 0.100 0.000 2.433 98 D HA 0.314 4.956 4.640 0.002 0.000 0.211 98 D C -0.059 176.254 176.300 0.021 0.000 1.114 98 D CA -0.106 53.933 54.000 0.065 0.000 0.837 98 D CB 0.801 41.635 40.800 0.055 0.000 0.984 98 D HN 0.373 nan 8.370 nan 0.000 0.505 99 A N -0.187 122.628 122.820 -0.008 0.000 2.547 99 A HA 0.654 4.975 4.320 0.002 0.000 0.297 99 A C -1.552 175.921 177.584 -0.184 0.000 1.056 99 A CA -0.679 51.315 52.037 -0.071 0.000 0.688 99 A CB 1.983 20.975 19.000 -0.014 0.000 1.282 99 A HN 0.039 nan 8.150 nan 0.000 0.400 100 V N 1.718 121.457 119.914 -0.291 0.000 2.709 100 V HA 0.526 4.647 4.120 0.002 0.000 0.308 100 V C -0.520 175.409 176.094 -0.276 0.000 1.062 100 V CA -0.651 61.369 62.300 -0.467 0.000 0.901 100 V CB 1.914 33.161 31.823 -0.961 0.000 1.003 100 V HN 0.761 nan 8.190 nan 0.000 0.425 101 V N 5.238 125.035 119.914 -0.196 0.000 2.394 101 V HA 0.656 4.778 4.120 0.002 0.000 0.282 101 V C 0.021 176.082 176.094 -0.055 0.000 1.031 101 V CA -0.407 61.853 62.300 -0.066 0.000 0.881 101 V CB 1.537 33.371 31.823 0.018 0.000 0.982 101 V HN 0.771 nan 8.190 nan 0.000 0.451 102 V N 2.115 121.958 119.914 -0.117 0.000 3.046 102 V HA 1.158 5.279 4.120 0.002 0.000 0.316 102 V C 0.108 175.842 176.094 -0.599 0.000 1.104 102 V CA -0.155 62.013 62.300 -0.221 0.000 1.006 102 V CB 1.764 33.485 31.823 -0.170 0.000 1.058 102 V HN 1.117 nan 8.190 nan 0.000 0.440 103 G N 1.046 109.283 108.800 -0.939 0.000 2.495 103 G HA2 0.652 4.614 3.960 0.002 0.000 0.294 103 G HA3 0.652 4.614 3.960 0.002 0.000 0.294 103 G C -2.199 172.270 174.900 -0.719 0.000 1.397 103 G CA -0.755 43.494 45.100 -1.419 0.000 0.790 103 G HN 0.889 nan 8.290 nan 0.000 0.486 104 Q N -1.243 118.329 119.800 -0.380 0.000 2.345 104 Q HA 0.674 5.015 4.340 0.002 0.000 0.275 104 Q C -0.968 175.146 176.000 0.190 0.000 1.063 104 Q CA -0.714 55.080 55.803 -0.015 0.000 0.819 104 Q CB 3.041 31.749 28.738 -0.049 0.000 1.356 104 Q HN 0.524 nan 8.270 nan 0.000 0.418 105 V N 1.333 121.436 119.914 0.315 0.000 2.531 105 V HA 0.837 4.958 4.120 0.002 0.000 0.301 105 V C -0.735 175.613 176.094 0.424 0.000 1.034 105 V CA -0.658 61.888 62.300 0.411 0.000 0.865 105 V CB 1.903 34.007 31.823 0.468 0.000 0.995 105 V HN 0.918 nan 8.190 nan 0.000 0.424 106 T N 3.138 117.900 114.554 0.347 0.000 2.881 106 T HA 0.658 5.009 4.350 0.002 0.000 0.290 106 T C -3.065 171.803 174.700 0.280 0.000 1.000 106 T CA -2.248 59.971 62.100 0.198 0.000 0.978 106 T CB 2.482 71.380 68.868 0.049 0.000 0.997 106 T HN 0.440 nan 8.240 nan 0.000 0.443 107 P HA 0.342 nan 4.420 nan 0.000 0.279 107 P C -0.809 176.453 177.300 -0.064 0.000 1.239 107 P CA -0.517 62.616 63.100 0.055 0.000 0.789 107 P CB 0.712 32.488 31.700 0.127 0.000 0.933 108 N N 3.446 122.052 118.700 -0.156 0.000 2.492 108 N HA 0.252 4.993 4.740 0.002 0.000 0.289 108 N C -1.587 173.865 175.510 -0.095 0.000 1.133 108 N CA -1.891 51.105 53.050 -0.091 0.000 0.961 108 N CB 0.234 38.684 38.487 -0.061 0.000 1.186 108 N HN 0.226 nan 8.380 nan 0.000 0.493 109 P HA -0.133 nan 4.420 nan 0.000 0.216 109 P C 0.498 177.774 177.300 -0.041 0.000 1.150 109 P CA 1.231 64.306 63.100 -0.041 0.000 0.837 109 P CB 0.129 31.814 31.700 -0.025 0.000 0.786 110 D N -1.513 118.864 120.400 -0.039 0.000 2.378 110 D HA 0.014 4.656 4.640 0.002 0.000 0.227 110 D C 1.425 177.702 176.300 -0.038 0.000 1.012 110 D CA 0.924 54.909 54.000 -0.026 0.000 0.905 110 D CB -1.022 39.773 40.800 -0.009 0.000 0.895 110 D HN 0.290 nan 8.370 nan 0.000 0.532 111 G N -0.340 108.407 108.800 -0.087 0.000 2.195 111 G HA2 -0.286 3.675 3.960 0.002 0.000 0.246 111 G HA3 -0.286 3.675 3.960 0.002 0.000 0.246 111 G C 0.468 175.239 174.900 -0.215 0.000 0.984 111 G CA 0.487 45.515 45.100 -0.120 0.000 0.633 111 G HN 0.862 nan 8.290 nan 0.000 0.525 112 S N -0.635 114.963 115.700 -0.171 0.000 2.686 112 S HA 0.806 5.278 4.470 0.002 0.000 0.270 112 S C -0.301 174.101 174.600 -0.330 0.000 1.194 112 S CA -0.410 57.733 58.200 -0.096 0.000 0.990 112 S CB 1.421 64.651 63.200 0.051 0.000 1.029 112 S HN 0.626 nan 8.310 nan 0.000 0.560 113 Y N -0.542 119.849 120.300 0.152 0.000 2.512 113 Y HA 0.479 5.030 4.550 0.002 0.000 0.348 113 Y C -0.138 175.865 175.900 0.171 0.000 0.990 113 Y CA -1.134 57.070 58.100 0.175 0.000 1.033 113 Y CB 1.678 40.257 38.460 0.198 0.000 1.259 113 Y HN 0.601 nan 8.280 nan 0.000 0.461 114 N N 1.522 120.402 118.700 0.301 0.000 2.426 114 N HA 0.500 5.241 4.740 0.002 0.000 0.275 114 N C -1.341 174.299 175.510 0.217 0.000 1.019 114 N CA -0.350 52.823 53.050 0.205 0.000 0.941 114 N CB 2.107 40.660 38.487 0.111 0.000 1.123 114 N HN 0.289 nan 8.380 nan 0.000 0.486 115 V N 0.935 120.943 119.914 0.156 0.000 2.487 115 V HA 0.810 4.931 4.120 0.002 0.000 0.298 115 V C -0.254 175.742 176.094 -0.164 0.000 1.028 115 V CA -0.811 61.569 62.300 0.134 0.000 0.860 115 V CB 1.420 33.426 31.823 0.305 0.000 0.991 115 V HN 0.796 nan 8.190 nan 0.000 0.427 116 A N 4.641 127.408 122.820 -0.088 0.000 2.475 116 A HA 0.980 5.301 4.320 0.002 0.000 0.301 116 A C -1.425 176.042 177.584 -0.196 0.000 1.059 116 A CA -0.588 51.306 52.037 -0.238 0.000 0.710 116 A CB 1.840 20.700 19.000 -0.233 0.000 1.288 116 A HN 1.267 nan 8.150 nan 0.000 0.408 117 Y N -0.514 119.638 120.300 -0.248 0.000 2.553 117 Y HA 0.825 5.374 4.550 -0.001 0.000 0.347 117 Y C -0.939 174.840 175.900 -0.202 0.000 1.019 117 Y CA -1.167 56.758 58.100 -0.291 0.000 1.032 117 Y CB 1.503 39.960 38.460 -0.005 0.000 1.284 117 Y HN 0.546 nan 8.280 nan 0.000 0.466 118 Q N 2.848 122.571 119.800 -0.128 0.000 2.323 118 Q HA 0.505 4.846 4.340 0.002 0.000 0.271 118 Q C -1.932 174.099 176.000 0.052 0.000 1.048 118 Q CA -0.759 54.966 55.803 -0.129 0.000 0.792 118 Q CB 2.899 31.534 28.738 -0.171 0.000 1.280 118 Q HN 0.815 nan 8.270 nan 0.000 0.441 119 L N 2.788 124.072 121.223 0.101 0.000 2.265 119 L HA 0.648 4.989 4.340 0.002 0.000 0.289 119 L C -1.437 175.421 176.870 -0.021 0.000 1.033 119 L CA -0.476 54.399 54.840 0.060 0.000 0.814 119 L CB 1.139 43.266 42.059 0.113 0.000 1.203 119 L HN 0.521 nan 8.230 nan 0.000 0.423 120 V N 4.658 124.526 119.914 -0.077 0.000 2.495 120 V HA 0.334 4.455 4.120 0.002 0.000 0.298 120 V C -0.202 175.837 176.094 -0.091 0.000 1.031 120 V CA -0.876 61.370 62.300 -0.090 0.000 0.871 120 V CB 1.614 33.362 31.823 -0.125 0.000 0.988 120 V HN 0.715 nan 8.190 nan 0.000 0.432 121 D N 3.411 123.780 120.400 -0.052 0.000 2.348 121 D HA 0.102 4.743 4.640 0.002 0.000 0.253 121 D C 0.562 176.845 176.300 -0.028 0.000 1.161 121 D CA 0.123 54.104 54.000 -0.032 0.000 0.876 121 D CB 1.702 42.495 40.800 -0.012 0.000 1.160 121 D HN 0.770 nan 8.370 nan 0.000 0.459 122 T N 0.711 115.256 114.554 -0.016 0.000 3.331 122 T HA 0.486 4.837 4.350 0.002 0.000 0.282 122 T C 0.652 175.387 174.700 0.058 0.000 1.010 122 T CA -0.346 61.773 62.100 0.031 0.000 0.928 122 T CB 0.716 69.619 68.868 0.057 0.000 1.154 122 T HN 0.316 nan 8.240 nan 0.000 0.516 123 G N 1.145 109.968 108.800 0.037 0.000 2.665 123 G HA2 0.524 4.485 3.960 0.002 0.000 0.204 123 G HA3 0.524 4.485 3.960 0.002 0.000 0.204 123 G C 1.191 176.108 174.900 0.029 0.000 1.883 123 G CA 0.141 45.264 45.100 0.039 0.000 0.734 123 G HN 0.311 nan 8.290 nan 0.000 0.811 124 G N 0.044 108.857 108.800 0.022 0.000 2.511 124 G HA2 0.367 4.328 3.960 0.002 0.000 0.217 124 G HA3 0.367 4.328 3.960 0.002 0.000 0.217 124 G C 0.785 175.693 174.900 0.014 0.000 1.133 124 G CA 1.461 46.571 45.100 0.017 0.000 0.792 124 G HN 1.110 nan 8.290 nan 0.000 0.539 125 A N 1.182 124.009 122.820 0.012 0.000 3.248 125 A HA 0.631 4.952 4.320 0.002 0.000 0.315 125 A C -2.603 174.985 177.584 0.008 0.000 0.974 125 A CA -1.174 50.867 52.037 0.008 0.000 0.939 125 A CB 0.743 19.745 19.000 0.004 0.000 1.061 125 A HN 0.122 nan 8.150 nan 0.000 0.481 126 P HA 0.209 nan 4.420 nan 0.000 0.264 126 P C 1.102 178.408 177.300 0.010 0.000 1.193 126 P CA 1.988 65.100 63.100 0.019 0.000 0.763 126 P CB 0.895 32.614 31.700 0.031 0.000 0.810 127 G N 2.060 110.861 108.800 0.002 0.000 2.225 127 G HA2 -0.234 3.727 3.960 0.002 0.000 0.254 127 G HA3 -0.234 3.727 3.960 0.002 0.000 0.254 127 G C 0.335 175.224 174.900 -0.018 0.000 0.988 127 G CA 0.400 45.496 45.100 -0.006 0.000 0.625 127 G HN 0.880 nan 8.290 nan 0.000 0.527 128 T N -1.070 113.474 114.554 -0.016 0.000 2.913 128 T HA 0.577 4.928 4.350 0.002 0.000 0.297 128 T C 0.306 174.989 174.700 -0.028 0.000 1.029 128 T CA -0.107 61.981 62.100 -0.020 0.000 1.104 128 T CB 2.270 71.130 68.868 -0.012 0.000 0.964 128 T HN 0.799 nan 8.240 nan 0.000 0.532 129 V N 5.148 125.042 119.914 -0.033 0.000 2.389 129 V HA 0.163 4.285 4.120 0.002 0.000 0.264 129 V C 1.366 177.445 176.094 -0.025 0.000 1.049 129 V CA -0.327 61.949 62.300 -0.040 0.000 0.932 129 V CB 0.117 31.905 31.823 -0.060 0.000 1.011 129 V HN 0.886 nan 8.190 nan 0.000 0.475 130 L N 3.922 125.139 121.223 -0.011 0.000 2.179 130 L HA 0.301 4.642 4.340 0.002 0.000 0.208 130 L C 1.019 177.904 176.870 0.024 0.000 1.096 130 L CA 1.293 56.138 54.840 0.008 0.000 0.779 130 L CB -0.078 41.990 42.059 0.015 0.000 0.922 130 L HN 0.774 nan 8.230 nan 0.000 0.443 131 A N -0.415 122.426 122.820 0.035 0.000 2.608 131 A HA 0.662 4.984 4.320 0.002 0.000 0.292 131 A C -1.589 175.971 177.584 -0.040 0.000 1.066 131 A CA -0.560 51.509 52.037 0.054 0.000 0.676 131 A CB 1.457 20.558 19.000 0.169 0.000 1.277 131 A HN 0.118 nan 8.150 nan 0.000 0.413 132 Q N 0.775 120.443 119.800 -0.220 0.000 2.633 132 Q HA 0.729 5.070 4.340 0.002 0.000 0.289 132 Q C -1.759 173.852 176.000 -0.649 0.000 0.940 132 Q CA -1.062 54.333 55.803 -0.680 0.000 0.785 132 Q CB 1.677 30.170 28.738 -0.410 0.000 1.467 132 Q HN 0.673 nan 8.270 nan 0.000 0.401 133 N N -0.282 117.880 118.700 -0.897 0.000 2.961 133 N HA 0.581 5.322 4.740 0.002 0.000 0.245 133 N C -2.108 173.134 175.510 -0.446 0.000 1.404 133 N CA 0.164 52.985 53.050 -0.381 0.000 0.880 133 N CB 2.629 41.152 38.487 0.061 0.000 1.461 133 N HN 0.866 nan 8.380 nan 0.000 0.510 134 S N 0.233 115.731 115.700 -0.336 0.000 2.533 134 S HA 0.822 5.293 4.470 0.002 0.000 0.271 134 S C -1.653 172.789 174.600 -0.263 0.000 1.143 134 S CA -0.748 57.186 58.200 -0.443 0.000 0.891 134 S CB 1.264 64.331 63.200 -0.221 0.000 1.105 134 S HN 0.565 nan 8.310 nan 0.000 0.468 135 Y N -1.187 119.170 120.300 0.096 0.000 2.656 135 Y HA 0.725 5.275 4.550 0.000 0.000 0.334 135 Y C -0.979 174.998 175.900 0.128 0.000 1.179 135 Y CA -1.276 56.887 58.100 0.105 0.000 1.050 135 Y CB 0.960 39.495 38.460 0.125 0.000 1.308 135 Y HN 0.830 nan 8.280 nan 0.000 0.456 136 K N 2.071 122.667 120.400 0.326 0.000 2.235 136 K HA 0.771 5.092 4.320 0.002 0.000 0.266 136 K C -1.435 175.325 176.600 0.268 0.000 0.980 136 K CA -0.792 55.647 56.287 0.253 0.000 0.849 136 K CB 1.512 34.106 32.500 0.158 0.000 1.098 136 K HN 0.815 nan 8.250 nan 0.000 0.445 137 V N 0.541 120.643 119.914 0.313 0.000 3.007 137 V HA 0.523 4.644 4.120 0.002 0.000 0.311 137 V C -0.728 175.580 176.094 0.357 0.000 1.120 137 V CA -1.284 61.205 62.300 0.315 0.000 0.980 137 V CB 1.757 33.805 31.823 0.375 0.000 1.033 137 V HN 0.698 nan 8.190 nan 0.000 0.429 138 N N 1.613 120.522 118.700 0.349 0.000 2.483 138 N HA 0.247 4.988 4.740 0.002 0.000 0.269 138 N C 0.865 176.592 175.510 0.362 0.000 1.209 138 N CA -0.202 53.053 53.050 0.341 0.000 0.969 138 N CB 1.359 40.016 38.487 0.284 0.000 1.173 138 N HN 0.932 nan 8.380 nan 0.000 0.475 139 K N 0.968 121.576 120.400 0.347 0.000 2.089 139 K HA -0.278 4.043 4.320 0.002 0.000 0.210 139 K C 1.525 178.146 176.600 0.036 0.000 1.048 139 K CA 1.802 58.215 56.287 0.210 0.000 0.926 139 K CB 0.038 32.668 32.500 0.217 0.000 0.714 139 K HN 0.626 nan 8.250 nan 0.000 0.448 140 Q N -1.756 118.030 119.800 -0.023 0.000 2.488 140 Q HA -0.133 4.208 4.340 0.002 0.000 0.211 140 Q C 0.664 176.394 176.000 -0.449 0.000 0.967 140 Q CA 1.086 56.726 55.803 -0.272 0.000 0.926 140 Q CB -0.114 28.384 28.738 -0.400 0.000 0.992 140 Q HN 0.432 nan 8.270 nan 0.000 0.506 141 W N -0.116 121.218 121.300 0.057 0.000 2.991 141 W HA 0.399 5.060 4.660 0.002 0.000 0.391 141 W C 0.915 177.499 176.519 0.109 0.000 1.054 141 W CA -0.669 56.724 57.345 0.080 0.000 1.856 141 W CB 0.546 30.028 29.460 0.037 0.000 1.132 141 W HN 0.038 nan 8.180 nan 0.000 0.601 142 L N 0.342 121.659 121.223 0.156 0.000 2.046 142 L HA -0.198 4.143 4.340 0.002 0.000 0.208 142 L C 2.574 179.439 176.870 -0.010 0.000 1.077 142 L CA 1.483 56.349 54.840 0.044 0.000 0.747 142 L CB -0.452 41.522 42.059 -0.143 0.000 0.896 142 L HN 0.007 nan 8.230 nan 0.000 0.432 143 R N -1.152 119.317 120.500 -0.052 0.000 2.081 143 R HA -0.227 4.115 4.340 0.002 0.000 0.235 143 R C 2.307 178.535 176.300 -0.120 0.000 1.131 143 R CA 1.850 57.831 56.100 -0.198 0.000 0.960 143 R CB -0.643 29.547 30.300 -0.183 0.000 0.856 143 R HN 0.298 nan 8.270 nan 0.000 0.436 144 Y N 1.430 121.807 120.300 0.128 0.000 2.165 144 Y HA -0.254 4.298 4.550 0.003 0.000 0.286 144 Y C 2.322 178.296 175.900 0.124 0.000 1.155 144 Y CA 1.399 59.668 58.100 0.282 0.000 1.164 144 Y CB -0.288 38.493 38.460 0.534 0.000 0.978 144 Y HN 0.078 nan 8.280 nan 0.000 0.513 145 A N 0.126 123.085 122.820 0.231 0.000 1.908 145 A HA -0.166 4.155 4.320 0.002 0.000 0.218 145 A C 2.472 180.118 177.584 0.103 0.000 1.181 145 A CA 1.907 54.051 52.037 0.179 0.000 0.627 145 A CB -1.721 17.493 19.000 0.356 0.000 0.818 145 A HN 0.601 nan 8.150 nan 0.000 0.445 146 G N -1.494 107.265 108.800 -0.068 0.000 2.404 146 G HA2 -0.219 3.742 3.960 0.002 0.000 0.215 146 G HA3 -0.219 3.742 3.960 0.002 0.000 0.215 146 G C 1.449 176.224 174.900 -0.209 0.000 1.174 146 G CA 1.022 45.992 45.100 -0.217 0.000 0.780 146 G HN 0.660 nan 8.290 nan 0.000 0.537 147 H N 0.511 119.520 119.070 -0.102 0.000 2.457 147 H HA -0.020 4.537 4.556 0.002 0.000 0.294 147 H C 2.806 178.064 175.328 -0.116 0.000 1.064 147 H CA 1.511 57.513 56.048 -0.078 0.000 1.330 147 H CB -0.586 29.182 29.762 0.011 0.000 1.395 147 H HN 0.245 nan 8.280 nan 0.000 0.541 148 T N 0.841 115.318 114.554 -0.128 0.000 2.737 148 T HA -0.072 4.279 4.350 0.002 0.000 0.265 148 T C 2.371 177.064 174.700 -0.012 0.000 1.038 148 T CA 1.247 63.254 62.100 -0.155 0.000 1.144 148 T CB -0.333 68.330 68.868 -0.342 0.000 0.866 148 T HN 0.458 nan 8.240 nan 0.000 0.434 149 A N 1.466 124.290 122.820 0.006 0.000 1.908 149 A HA -0.122 4.199 4.320 0.002 0.000 0.218 149 A C 2.609 180.004 177.584 -0.316 0.000 1.181 149 A CA 2.090 53.958 52.037 -0.282 0.000 0.627 149 A CB -0.951 17.947 19.000 -0.169 0.000 0.818 149 A HN 0.449 nan 8.150 nan 0.000 0.445 150 S N 0.135 115.739 115.700 -0.159 0.000 2.359 150 S HA -0.170 4.302 4.470 0.002 0.000 0.224 150 S C 1.681 176.378 174.600 0.163 0.000 1.035 150 S CA 1.443 59.566 58.200 -0.129 0.000 1.018 150 S CB -0.476 62.520 63.200 -0.341 0.000 0.876 150 S HN 0.602 nan 8.310 nan 0.000 0.448 151 D N 1.133 121.684 120.400 0.252 0.000 2.104 151 D HA -0.096 4.546 4.640 0.002 0.000 0.194 151 D C 2.086 178.496 176.300 0.184 0.000 0.994 151 D CA 1.070 55.221 54.000 0.252 0.000 0.830 151 D CB -0.277 40.586 40.800 0.106 0.000 0.959 151 D HN 0.539 nan 8.370 nan 0.000 0.452 152 E N 0.107 120.354 120.200 0.079 0.000 2.047 152 E HA -0.095 4.256 4.350 0.002 0.000 0.191 152 E C 2.352 178.989 176.600 0.063 0.000 0.987 152 E CA 0.540 56.990 56.400 0.083 0.000 0.799 152 E CB 0.054 29.839 29.700 0.142 0.000 0.752 152 E HN 0.074 nan 8.360 nan 0.000 0.449 153 V N 1.325 121.205 119.914 -0.056 0.000 2.295 153 V HA -0.261 3.860 4.120 0.002 0.000 0.246 153 V C 2.050 178.150 176.094 0.011 0.000 1.049 153 V CA 1.851 64.113 62.300 -0.064 0.000 1.024 153 V CB -0.532 31.174 31.823 -0.196 0.000 0.648 153 V HN 0.219 nan 8.190 nan 0.000 0.447 154 F N 1.070 120.991 119.950 -0.048 0.000 2.065 154 F HA -0.259 4.272 4.527 0.007 0.000 0.298 154 F C 2.564 178.440 175.800 0.126 0.000 1.112 154 F CA 2.515 60.563 58.000 0.080 0.000 1.212 154 F CB -0.236 38.925 39.000 0.268 0.000 0.975 154 F HN 0.208 nan 8.300 nan 0.000 0.476 155 E N -0.052 120.287 120.200 0.233 0.000 2.106 155 E HA -0.266 4.085 4.350 0.002 0.000 0.192 155 E C 2.173 178.788 176.600 0.026 0.000 0.984 155 E CA 1.067 57.529 56.400 0.103 0.000 0.806 155 E CB -0.128 29.650 29.700 0.130 0.000 0.750 155 E HN 0.156 nan 8.360 nan 0.000 0.458 156 K N 0.712 121.141 120.400 0.048 0.000 2.063 156 K HA -0.108 4.213 4.320 0.002 0.000 0.208 156 K C 1.835 178.447 176.600 0.020 0.000 1.048 156 K CA 1.381 57.690 56.287 0.038 0.000 0.928 156 K CB -0.240 32.296 32.500 0.059 0.000 0.713 156 K HN 0.209 nan 8.250 nan 0.000 0.442 157 L N -0.330 120.907 121.223 0.023 0.000 2.529 157 L HA 0.070 4.412 4.340 0.002 0.000 0.223 157 L C 1.564 178.436 176.870 0.003 0.000 1.113 157 L CA 1.153 56.032 54.840 0.065 0.000 0.861 157 L CB -0.075 42.111 42.059 0.212 0.000 1.012 157 L HN 0.376 nan 8.230 nan 0.000 0.461 158 T N -6.075 108.412 114.554 -0.112 0.000 2.954 158 T HA 0.248 4.599 4.350 0.002 0.000 0.252 158 T C 1.465 176.087 174.700 -0.129 0.000 0.983 158 T CA 0.579 62.559 62.100 -0.200 0.000 0.941 158 T CB 0.993 69.575 68.868 -0.477 0.000 1.141 158 T HN 0.247 nan 8.240 nan 0.000 0.500 159 G N 1.733 110.482 108.800 -0.085 0.000 2.179 159 G HA2 -0.200 3.761 3.960 0.002 0.000 0.260 159 G HA3 -0.200 3.761 3.960 0.002 0.000 0.260 159 G C -0.034 174.858 174.900 -0.013 0.000 0.977 159 G CA 0.301 45.380 45.100 -0.036 0.000 0.641 159 G HN 0.690 nan 8.290 nan 0.000 0.533 160 I N 0.571 121.131 120.570 -0.017 0.000 2.412 160 I HA 0.365 4.536 4.170 0.002 0.000 0.296 160 I C 0.676 176.918 176.117 0.209 0.000 0.987 160 I CA -0.955 60.405 61.300 0.099 0.000 1.180 160 I CB 1.685 39.787 38.000 0.170 0.000 1.340 160 I HN 0.065 nan 8.210 nan 0.000 0.455 161 K N 3.782 124.264 120.400 0.136 0.000 2.436 161 K HA 0.255 4.576 4.320 0.002 0.000 0.275 161 K C 0.286 176.957 176.600 0.118 0.000 0.999 161 K CA -0.132 56.189 56.287 0.058 0.000 0.980 161 K CB 0.685 33.075 32.500 -0.183 0.000 0.919 161 K HN 0.836 nan 8.250 nan 0.000 0.484 162 G N 1.535 110.356 108.800 0.035 0.000 2.467 162 G HA2 0.411 4.372 3.960 0.002 0.000 0.257 162 G HA3 0.411 4.372 3.960 0.002 0.000 0.257 162 G C -0.029 174.659 174.900 -0.353 0.000 1.227 162 G CA -0.237 44.676 45.100 -0.311 0.000 0.835 162 G HN 0.723 nan 8.290 nan 0.000 0.556 163 A N 1.190 123.513 122.820 -0.829 0.000 2.606 163 A HA 0.466 4.787 4.320 0.002 0.000 0.290 163 A C 0.964 178.209 177.584 -0.565 0.000 1.174 163 A CA -0.358 51.359 52.037 -0.533 0.000 0.958 163 A CB 0.035 18.661 19.000 -0.623 0.000 1.194 163 A HN 0.489 nan 8.150 nan 0.000 0.526 164 F N 0.151 119.925 119.950 -0.293 0.000 2.558 164 F HA 0.099 4.627 4.527 0.003 0.000 0.298 164 F C 2.009 177.673 175.800 -0.226 0.000 1.119 164 F CA 0.737 58.542 58.000 -0.324 0.000 1.451 164 F CB -0.125 38.788 39.000 -0.146 0.000 1.091 164 F HN 0.163 nan 8.300 nan 0.000 0.563 165 R N 0.162 120.687 120.500 0.041 0.000 2.356 165 R HA 0.095 4.436 4.340 0.002 0.000 0.234 165 R C 0.691 177.085 176.300 0.156 0.000 0.929 165 R CA 0.173 56.330 56.100 0.095 0.000 1.084 165 R CB -0.363 29.959 30.300 0.036 0.000 1.105 165 R HN 0.229 nan 8.270 nan 0.000 0.515 166 T N -1.558 113.071 114.554 0.124 0.000 2.788 166 T HA 0.399 4.750 4.350 0.002 0.000 0.280 166 T C 0.404 175.178 174.700 0.123 0.000 0.984 166 T CA -0.696 61.479 62.100 0.126 0.000 0.972 166 T CB 1.620 70.626 68.868 0.230 0.000 1.039 166 T HN 0.050 nan 8.240 nan 0.000 0.530 167 R N -0.191 120.285 120.500 -0.041 0.000 2.888 167 R HA 0.747 5.088 4.340 0.002 0.000 0.266 167 R C -0.544 175.688 176.300 -0.113 0.000 1.020 167 R CA -1.058 55.025 56.100 -0.028 0.000 0.963 167 R CB 1.711 32.051 30.300 0.067 0.000 1.197 167 R HN 0.837 nan 8.270 nan 0.000 0.481 168 I N -1.877 118.738 120.570 0.075 0.000 2.646 168 I HA 0.831 5.002 4.170 0.002 0.000 0.299 168 I C -0.790 175.580 176.117 0.423 0.000 1.036 168 I CA -1.041 60.379 61.300 0.200 0.000 1.074 168 I CB 2.349 40.335 38.000 -0.024 0.000 1.258 168 I HN 0.584 nan 8.210 nan 0.000 0.430 169 A N 4.417 127.516 122.820 0.466 0.000 2.340 169 A HA 0.934 5.255 4.320 0.002 0.000 0.331 169 A C -1.254 176.386 177.584 0.094 0.000 1.140 169 A CA -0.473 51.567 52.037 0.004 0.000 0.801 169 A CB 1.050 19.851 19.000 -0.331 0.000 1.234 169 A HN 0.932 nan 8.150 nan 0.000 0.469 170 Y N -1.689 118.600 120.300 -0.020 0.000 2.656 170 Y HA 0.639 5.190 4.550 0.001 0.000 0.334 170 Y C -1.187 174.725 175.900 0.021 0.000 1.179 170 Y CA -1.528 56.594 58.100 0.037 0.000 1.050 170 Y CB 0.727 39.202 38.460 0.026 0.000 1.308 170 Y HN 0.409 nan 8.280 nan 0.000 0.456 171 V N 2.425 122.520 119.914 0.301 0.000 2.435 171 V HA 0.648 4.769 4.120 0.002 0.000 0.290 171 V C -0.573 175.691 176.094 0.283 0.000 1.030 171 V CA -0.839 61.603 62.300 0.237 0.000 0.881 171 V CB 1.309 33.317 31.823 0.310 0.000 0.983 171 V HN 0.675 nan 8.190 nan 0.000 0.445 172 V N 4.510 124.549 119.914 0.209 0.000 2.448 172 V HA 0.419 4.540 4.120 0.002 0.000 0.295 172 V C -0.112 176.031 176.094 0.081 0.000 1.025 172 V CA -0.589 61.802 62.300 0.151 0.000 0.859 172 V CB 1.649 33.547 31.823 0.125 0.000 0.988 172 V HN 0.942 nan 8.190 nan 0.000 0.431 173 Q N 3.360 123.171 119.800 0.017 0.000 2.390 173 Q HA 0.411 4.752 4.340 0.002 0.000 0.249 173 Q C 0.286 176.192 176.000 -0.157 0.000 0.996 173 Q CA -0.401 55.287 55.803 -0.192 0.000 0.899 173 Q CB 1.276 29.909 28.738 -0.175 0.000 1.216 173 Q HN 0.995 nan 8.270 nan 0.000 0.465 174 T N 0.764 115.216 114.554 -0.170 0.000 2.891 174 T HA 0.296 4.647 4.350 0.002 0.000 0.294 174 T C 0.719 175.350 174.700 -0.114 0.000 1.065 174 T CA -0.585 61.453 62.100 -0.105 0.000 0.936 174 T CB 0.517 69.345 68.868 -0.066 0.000 1.415 174 T HN 0.551 nan 8.240 nan 0.000 0.572 175 N N -0.131 118.524 118.700 -0.074 0.000 2.236 175 N HA 0.211 4.952 4.740 0.002 0.000 0.196 175 N C 0.897 176.375 175.510 -0.053 0.000 1.114 175 N CA -0.006 53.006 53.050 -0.064 0.000 0.859 175 N CB -0.032 38.427 38.487 -0.046 0.000 0.982 175 N HN 0.839 nan 8.380 nan 0.000 0.493 176 G N -0.425 108.347 108.800 -0.047 0.000 2.491 176 G HA2 0.297 4.258 3.960 0.002 0.000 0.238 176 G HA3 0.297 4.258 3.960 0.002 0.000 0.238 176 G C 1.066 175.943 174.900 -0.039 0.000 1.277 176 G CA 0.032 45.120 45.100 -0.019 0.000 0.851 176 G HN 0.145 nan 8.290 nan 0.000 0.573 177 G N 0.060 108.839 108.800 -0.035 0.000 2.499 177 G HA2 -0.140 3.821 3.960 0.002 0.000 0.213 177 G HA3 -0.140 3.821 3.960 0.002 0.000 0.213 177 G C 1.480 176.304 174.900 -0.127 0.000 1.230 177 G CA 0.974 46.033 45.100 -0.069 0.000 0.813 177 G HN 0.620 nan 8.290 nan 0.000 0.542 178 Q N -0.870 118.809 119.800 -0.202 0.000 2.172 178 Q HA 0.082 4.424 4.340 0.002 0.000 0.200 178 Q C -0.015 175.571 176.000 -0.690 0.000 0.964 178 Q CA 0.615 56.116 55.803 -0.502 0.000 0.855 178 Q CB 0.044 28.348 28.738 -0.723 0.000 0.918 178 Q HN 0.427 nan 8.270 nan 0.000 0.444 179 F N 0.278 120.220 119.950 -0.014 0.000 2.531 179 F HA 0.337 4.865 4.527 0.002 0.000 0.333 179 F C -1.933 173.843 175.800 -0.041 0.000 1.292 179 F CA -2.013 55.982 58.000 -0.009 0.000 1.184 179 F CB 1.519 40.497 39.000 -0.036 0.000 1.426 179 F HN 0.046 nan 8.300 nan 0.000 0.559 180 P HA -0.089 nan 4.420 nan 0.000 0.233 180 P C -0.408 176.703 177.300 -0.315 0.000 1.167 180 P CA 0.940 63.932 63.100 -0.181 0.000 0.770 180 P CB 0.080 31.580 31.700 -0.333 0.000 0.837 181 Y N 0.685 121.031 120.300 0.078 0.000 2.328 181 Y HA 0.408 4.959 4.550 0.002 0.000 0.337 181 Y C 0.741 176.659 175.900 0.031 0.000 1.008 181 Y CA -0.576 57.563 58.100 0.065 0.000 1.129 181 Y CB 1.315 39.827 38.460 0.088 0.000 1.185 181 Y HN -0.169 nan 8.280 nan 0.000 0.476 182 E N 3.305 123.586 120.200 0.134 0.000 2.246 182 E HA 0.321 4.672 4.350 0.002 0.000 0.266 182 E C -1.620 174.965 176.600 -0.026 0.000 0.880 182 E CA -1.141 55.273 56.400 0.024 0.000 0.762 182 E CB 2.611 32.304 29.700 -0.013 0.000 1.180 182 E HN 0.397 nan 8.360 nan 0.000 0.416 183 L N 3.663 124.816 121.223 -0.118 0.000 2.290 183 L HA 0.379 4.720 4.340 0.002 0.000 0.284 183 L C -0.682 175.988 176.870 -0.334 0.000 1.078 183 L CA 0.277 54.962 54.840 -0.258 0.000 0.815 183 L CB 0.269 42.066 42.059 -0.438 0.000 1.162 183 L HN 0.478 nan 8.230 nan 0.000 0.435 184 R N 3.419 123.604 120.500 -0.525 0.000 2.888 184 R HA 0.850 5.191 4.340 0.002 0.000 0.266 184 R C -1.534 174.184 176.300 -0.969 0.000 1.020 184 R CA -1.111 54.560 56.100 -0.715 0.000 0.963 184 R CB 2.270 32.165 30.300 -0.676 0.000 1.197 184 R HN 0.428 nan 8.270 nan 0.000 0.481 185 V N 0.852 120.190 119.914 -0.960 0.000 2.789 185 V HA 0.579 4.700 4.120 0.002 0.000 0.311 185 V C -0.599 175.180 176.094 -0.526 0.000 1.073 185 V CA -0.527 61.330 62.300 -0.739 0.000 0.921 185 V CB 2.081 33.439 31.823 -0.775 0.000 1.009 185 V HN 1.051 nan 8.190 nan 0.000 0.426 186 S N 1.370 117.018 115.700 -0.086 0.000 2.671 186 S HA 0.609 5.080 4.470 0.002 0.000 0.277 186 S C -1.325 173.357 174.600 0.136 0.000 1.165 186 S CA -1.047 57.200 58.200 0.080 0.000 0.822 186 S CB 1.872 65.168 63.200 0.159 0.000 1.150 186 S HN 0.538 nan 8.310 nan 0.000 0.479 187 D N 0.885 121.377 120.400 0.154 0.000 2.362 187 D HA 0.121 4.762 4.640 0.002 0.000 0.238 187 D C 1.164 177.462 176.300 -0.004 0.000 1.212 187 D CA 0.108 54.187 54.000 0.133 0.000 0.902 187 D CB -0.006 40.899 40.800 0.174 0.000 1.180 187 D HN 0.776 nan 8.370 nan 0.000 0.445 188 Y N 0.396 120.626 120.300 -0.117 0.000 2.315 188 Y HA -0.200 4.353 4.550 0.005 0.000 0.288 188 Y C 1.121 176.905 175.900 -0.192 0.000 1.154 188 Y CA 1.518 59.418 58.100 -0.334 0.000 1.229 188 Y CB -0.332 37.925 38.460 -0.337 0.000 0.980 188 Y HN 0.232 nan 8.280 nan 0.000 0.540 189 D N -0.762 119.017 120.400 -1.035 0.000 2.328 189 D HA 0.193 4.834 4.640 0.002 0.000 0.221 189 D C 1.789 177.981 176.300 -0.180 0.000 1.072 189 D CA 0.467 54.051 54.000 -0.693 0.000 0.850 189 D CB -0.041 40.384 40.800 -0.624 0.000 0.922 189 D HN 0.580 nan 8.370 nan 0.000 0.516 190 G N -0.819 107.894 108.800 -0.145 0.000 2.217 190 G HA2 -0.296 3.665 3.960 0.002 0.000 0.246 190 G HA3 -0.296 3.665 3.960 0.002 0.000 0.246 190 G C -0.009 174.826 174.900 -0.109 0.000 0.990 190 G CA 0.012 45.032 45.100 -0.135 0.000 0.627 190 G HN 0.404 nan 8.290 nan 0.000 0.522 191 Y N 0.580 120.844 120.300 -0.060 0.000 2.298 191 Y HA 0.467 5.019 4.550 0.002 0.000 0.329 191 Y C 1.458 177.375 175.900 0.029 0.000 1.293 191 Y CA 0.291 58.383 58.100 -0.014 0.000 1.388 191 Y CB 0.443 38.899 38.460 -0.007 0.000 1.309 191 Y HN 0.200 nan 8.280 nan 0.000 0.544 192 N N 1.171 119.981 118.700 0.184 0.000 2.738 192 N HA -0.253 4.488 4.740 0.002 0.000 0.249 192 N C -0.580 175.039 175.510 0.181 0.000 1.047 192 N CA 0.631 53.767 53.050 0.143 0.000 0.707 192 N CB -0.836 37.724 38.487 0.121 0.000 0.937 192 N HN 0.708 nan 8.380 nan 0.000 0.545 193 Q N 0.233 120.103 119.800 0.117 0.000 2.352 193 Q HA 0.407 4.748 4.340 0.002 0.000 0.260 193 Q C -0.311 175.778 176.000 0.150 0.000 0.976 193 Q CA -0.159 55.690 55.803 0.077 0.000 0.881 193 Q CB 0.465 29.239 28.738 0.058 0.000 1.235 193 Q HN 0.322 nan 8.270 nan 0.000 0.419 194 F N 0.002 119.944 119.950 -0.014 0.000 2.645 194 F HA 0.614 5.142 4.527 0.001 0.000 0.310 194 F C -1.691 174.068 175.800 -0.067 0.000 1.102 194 F CA -1.316 56.664 58.000 -0.033 0.000 0.952 194 F CB 0.753 39.742 39.000 -0.019 0.000 1.326 194 F HN 0.144 nan 8.300 nan 0.000 0.456 195 V N 2.777 122.773 119.914 0.136 0.000 2.432 195 V HA 0.232 4.353 4.120 0.002 0.000 0.275 195 V C 0.519 176.663 176.094 0.084 0.000 1.043 195 V CA -0.359 61.941 62.300 -0.001 0.000 0.925 195 V CB 1.041 32.857 31.823 -0.012 0.000 0.985 195 V HN 0.907 nan 8.190 nan 0.000 0.466 196 V N 3.161 123.048 119.914 -0.046 0.000 2.575 196 V HA 0.119 4.240 4.120 0.002 0.000 0.242 196 V C 0.376 176.505 176.094 0.057 0.000 1.045 196 V CA 1.038 63.346 62.300 0.014 0.000 1.065 196 V CB -0.249 31.492 31.823 -0.138 0.000 0.717 196 V HN 0.981 nan 8.190 nan 0.000 0.467 197 H N -0.387 118.598 119.070 -0.140 0.000 3.086 197 H HA 0.592 5.149 4.556 0.002 0.000 0.353 197 H C -0.672 174.597 175.328 -0.097 0.000 1.134 197 H CA -0.762 55.217 56.048 -0.114 0.000 1.248 197 H CB 1.179 30.855 29.762 -0.144 0.000 1.878 197 H HN 0.103 nan 8.280 nan 0.000 0.527 198 R N 2.602 122.772 120.500 -0.551 0.000 2.514 198 R HA 0.634 4.975 4.340 0.002 0.000 0.301 198 R C -0.986 175.056 176.300 -0.430 0.000 0.962 198 R CA -0.867 55.006 56.100 -0.378 0.000 0.882 198 R CB 2.047 32.110 30.300 -0.394 0.000 1.143 198 R HN 0.504 nan 8.270 nan 0.000 0.452 199 S N 2.075 117.794 115.700 0.032 0.000 2.540 199 S HA 0.423 4.894 4.470 0.002 0.000 0.275 199 S C -2.178 172.663 174.600 0.401 0.000 1.123 199 S CA -1.727 56.614 58.200 0.235 0.000 0.907 199 S CB 1.695 65.041 63.200 0.243 0.000 1.081 199 S HN 0.425 nan 8.310 nan 0.000 0.476 200 P HA 0.058 nan 4.420 nan 0.000 0.229 200 P C -0.270 177.174 177.300 0.239 0.000 1.160 200 P CA 0.790 63.981 63.100 0.152 0.000 0.777 200 P CB 0.212 31.917 31.700 0.009 0.000 0.814 201 Q N -0.660 119.283 119.800 0.239 0.000 2.433 201 Q HA 0.463 4.804 4.340 0.002 0.000 0.279 201 Q C -2.688 173.175 176.000 -0.229 0.000 1.105 201 Q CA -2.850 53.014 55.803 0.101 0.000 0.815 201 Q CB 0.728 29.542 28.738 0.126 0.000 1.403 201 Q HN -0.075 nan 8.270 nan 0.000 0.435 202 P HA 0.021 nan 4.420 nan 0.000 0.264 202 P C -0.645 176.484 177.300 -0.284 0.000 1.179 202 P CA 0.595 63.051 63.100 -1.072 0.000 0.763 202 P CB 0.392 31.656 31.700 -0.727 0.000 0.806 203 L N 3.229 124.322 121.223 -0.217 0.000 2.354 203 L HA 0.634 4.975 4.340 0.002 0.000 0.269 203 L C 0.217 177.067 176.870 -0.034 0.000 1.005 203 L CA -0.651 54.212 54.840 0.037 0.000 0.819 203 L CB 1.553 43.659 42.059 0.077 0.000 1.311 203 L HN 0.293 nan 8.230 nan 0.000 0.423 204 M N 0.109 119.631 119.600 -0.130 0.000 2.569 204 M HA 0.314 4.795 4.480 0.002 0.000 0.279 204 M C -0.142 175.797 176.300 -0.600 0.000 1.253 204 M CA -0.715 54.183 55.300 -0.669 0.000 0.867 204 M CB 2.289 34.574 32.600 -0.525 0.000 1.727 204 M HN 0.528 nan 8.290 nan 0.000 0.467 205 S N 0.464 115.522 115.700 -1.069 0.000 3.524 205 S HA -0.084 4.387 4.470 0.002 0.000 0.377 205 S C -2.348 172.232 174.600 -0.034 0.000 0.949 205 S CA 0.003 58.008 58.200 -0.326 0.000 1.264 205 S CB -1.963 61.124 63.200 -0.187 0.000 0.918 205 S HN 0.490 nan 8.310 nan 0.000 0.517 206 P HA 0.485 nan 4.420 nan 0.000 0.269 206 P C -0.431 176.924 177.300 0.092 0.000 1.215 206 P CA -0.130 62.995 63.100 0.041 0.000 0.780 206 P CB 0.785 32.432 31.700 -0.089 0.000 0.898 207 A N 2.074 124.964 122.820 0.117 0.000 2.455 207 A HA 0.535 4.856 4.320 0.002 0.000 0.300 207 A C -1.635 176.137 177.584 0.313 0.000 1.040 207 A CA -0.650 51.549 52.037 0.269 0.000 0.697 207 A CB 0.737 19.936 19.000 0.331 0.000 1.265 207 A HN 0.418 nan 8.150 nan 0.000 0.407 208 W N 2.116 123.576 121.300 0.267 0.000 2.315 208 W HA 0.478 5.141 4.660 0.005 0.000 0.316 208 W C 1.076 177.508 176.519 -0.145 0.000 1.211 208 W CA 0.378 57.780 57.345 0.095 0.000 1.201 208 W CB 1.443 30.947 29.460 0.073 0.000 1.184 208 W HN 0.817 nan 8.180 nan 0.000 0.544 209 S N 3.253 118.697 115.700 -0.427 0.000 2.579 209 S HA 0.148 4.619 4.470 0.002 0.000 0.275 209 S C -1.418 173.053 174.600 -0.215 0.000 1.345 209 S CA -0.990 56.635 58.200 -0.959 0.000 1.031 209 S CB 1.104 63.681 63.200 -1.039 0.000 0.892 209 S HN 0.404 nan 8.310 nan 0.000 0.529 210 P HA -0.083 nan 4.420 nan 0.000 0.225 210 P C 0.598 177.884 177.300 -0.024 0.000 1.148 210 P CA 1.166 64.244 63.100 -0.037 0.000 0.779 210 P CB -0.208 31.475 31.700 -0.028 0.000 0.780 211 D N -1.268 119.109 120.400 -0.039 0.000 2.339 211 D HA 0.068 4.709 4.640 0.002 0.000 0.217 211 D C 1.435 177.756 176.300 0.036 0.000 1.050 211 D CA 0.487 54.486 54.000 -0.003 0.000 0.856 211 D CB -0.957 39.838 40.800 -0.008 0.000 0.922 211 D HN 0.194 nan 8.370 nan 0.000 0.518 212 G N 0.418 109.264 108.800 0.075 0.000 2.155 212 G HA2 -0.347 3.614 3.960 0.002 0.000 0.257 212 G HA3 -0.347 3.614 3.960 0.002 0.000 0.257 212 G C 1.006 176.089 174.900 0.306 0.000 0.983 212 G CA 0.919 46.148 45.100 0.215 0.000 0.676 212 G HN 0.699 nan 8.290 nan 0.000 0.528 213 S N -1.561 114.234 115.700 0.158 0.000 2.517 213 S HA 0.459 4.930 4.470 0.002 0.000 0.214 213 S C 0.734 175.390 174.600 0.093 0.000 0.991 213 S CA 0.793 59.071 58.200 0.129 0.000 0.906 213 S CB 0.680 63.917 63.200 0.062 0.000 0.789 213 S HN 0.586 nan 8.310 nan 0.000 0.513 214 K N 0.331 120.754 120.400 0.039 0.000 2.482 214 K HA 0.655 4.976 4.320 0.002 0.000 0.257 214 K C -1.694 174.866 176.600 -0.066 0.000 0.969 214 K CA -0.662 55.617 56.287 -0.014 0.000 0.842 214 K CB 2.155 34.632 32.500 -0.038 0.000 1.359 214 K HN 0.058 nan 8.250 nan 0.000 0.441 215 L N 1.646 122.852 121.223 -0.029 0.000 2.381 215 L HA 0.569 4.910 4.340 0.002 0.000 0.274 215 L C -0.572 176.428 176.870 0.217 0.000 0.988 215 L CA -0.926 53.902 54.840 -0.020 0.000 0.824 215 L CB 1.993 43.912 42.059 -0.234 0.000 1.263 215 L HN 0.752 nan 8.230 nan 0.000 0.410 216 A N 3.423 126.447 122.820 0.340 0.000 2.304 216 A HA 0.786 5.107 4.320 0.002 0.000 0.301 216 A C -1.123 176.538 177.584 0.129 0.000 1.132 216 A CA -0.121 51.992 52.037 0.126 0.000 0.819 216 A CB 0.538 19.531 19.000 -0.012 0.000 1.094 216 A HN 0.699 nan 8.150 nan 0.000 0.492 217 Y N -1.572 118.658 120.300 -0.115 0.000 2.689 217 Y HA 0.614 5.165 4.550 0.002 0.000 0.333 217 Y C -1.115 174.680 175.900 -0.174 0.000 1.208 217 Y CA -1.514 56.502 58.100 -0.139 0.000 1.055 217 Y CB 0.705 39.082 38.460 -0.138 0.000 1.304 217 Y HN 0.385 nan 8.280 nan 0.000 0.455 218 V N 1.718 121.620 119.914 -0.020 0.000 2.394 218 V HA 0.623 4.744 4.120 0.002 0.000 0.282 218 V C -0.191 175.917 176.094 0.023 0.000 1.031 218 V CA -0.096 62.128 62.300 -0.127 0.000 0.881 218 V CB 1.136 32.903 31.823 -0.093 0.000 0.982 218 V HN 0.888 nan 8.190 nan 0.000 0.451 219 T N 3.748 118.233 114.554 -0.114 0.000 2.893 219 T HA 0.586 4.937 4.350 0.002 0.000 0.293 219 T C -0.241 174.379 174.700 -0.132 0.000 1.027 219 T CA -0.300 61.821 62.100 0.034 0.000 0.988 219 T CB 0.943 69.877 68.868 0.111 0.000 1.043 219 T HN 0.373 nan 8.240 nan 0.000 0.461 220 F N 1.737 121.668 119.950 -0.033 0.000 2.641 220 F HA 0.319 4.848 4.527 0.002 0.000 0.302 220 F C 1.889 177.687 175.800 -0.003 0.000 1.098 220 F CA -0.391 57.588 58.000 -0.035 0.000 1.318 220 F CB 0.319 39.289 39.000 -0.049 0.000 1.035 220 F HN 0.657 nan 8.300 nan 0.000 0.551 221 E N 0.261 120.552 120.200 0.152 0.000 2.130 221 E HA -0.237 4.115 4.350 0.002 0.000 0.196 221 E C 2.213 178.865 176.600 0.086 0.000 0.998 221 E CA 1.786 58.272 56.400 0.142 0.000 0.806 221 E CB -0.140 29.664 29.700 0.174 0.000 0.738 221 E HN 0.337 nan 8.360 nan 0.000 0.459 222 S N -1.287 114.431 115.700 0.030 0.000 2.561 222 S HA 0.117 4.588 4.470 0.002 0.000 0.225 222 S C 1.570 176.178 174.600 0.013 0.000 0.977 222 S CA 0.497 58.697 58.200 0.001 0.000 0.926 222 S CB 0.513 63.681 63.200 -0.054 0.000 0.769 222 S HN 0.421 nan 8.310 nan 0.000 0.533 223 G N 1.359 110.190 108.800 0.051 0.000 2.218 223 G HA2 -0.182 3.780 3.960 0.002 0.000 0.216 223 G HA3 -0.182 3.780 3.960 0.002 0.000 0.216 223 G C 0.052 175.011 174.900 0.099 0.000 0.994 223 G CA -0.169 44.972 45.100 0.070 0.000 0.637 223 G HN 0.943 nan 8.290 nan 0.000 0.505 224 R N -0.602 119.921 120.500 0.037 0.000 2.747 224 R HA 0.691 5.032 4.340 0.002 0.000 0.272 224 R C 0.069 176.134 176.300 -0.391 0.000 1.032 224 R CA -0.100 55.992 56.100 -0.014 0.000 0.896 224 R CB 0.201 30.483 30.300 -0.030 0.000 1.253 224 R HN 0.813 nan 8.270 nan 0.000 0.461 225 S N 0.155 115.402 115.700 -0.755 0.000 2.562 225 S HA 0.600 5.071 4.470 0.002 0.000 0.281 225 S C -0.020 174.206 174.600 -0.623 0.000 1.333 225 S CA -0.079 57.425 58.200 -1.160 0.000 1.052 225 S CB 1.196 63.692 63.200 -1.174 0.000 0.884 225 S HN 0.856 nan 8.310 nan 0.000 0.506 226 A N 2.699 125.172 122.820 -0.578 0.000 2.520 226 A HA 0.667 4.988 4.320 0.002 0.000 0.298 226 A C -0.929 176.383 177.584 -0.452 0.000 1.051 226 A CA -0.896 50.878 52.037 -0.437 0.000 0.690 226 A CB 1.077 19.868 19.000 -0.350 0.000 1.281 226 A HN 0.848 nan 8.150 nan 0.000 0.402 227 L N 2.353 123.305 121.223 -0.452 0.000 2.275 227 L HA 0.664 5.005 4.340 0.002 0.000 0.288 227 L C -0.048 176.535 176.870 -0.479 0.000 1.046 227 L CA -0.740 53.814 54.840 -0.477 0.000 0.805 227 L CB 1.564 43.295 42.059 -0.547 0.000 1.193 227 L HN 0.711 nan 8.230 nan 0.000 0.426 228 V N 1.630 121.210 119.914 -0.556 0.000 3.001 228 V HA 0.646 4.767 4.120 0.002 0.000 0.314 228 V C -0.554 175.254 176.094 -0.476 0.000 1.099 228 V CA -0.755 61.227 62.300 -0.531 0.000 0.989 228 V CB 2.383 33.831 31.823 -0.624 0.000 1.040 228 V HN 0.545 nan 8.190 nan 0.000 0.434 229 I N 2.261 122.661 120.570 -0.282 0.000 2.436 229 I HA 0.543 4.714 4.170 0.002 0.000 0.289 229 I C -0.467 175.611 176.117 -0.066 0.000 1.010 229 I CA -0.325 60.916 61.300 -0.099 0.000 1.098 229 I CB 1.824 39.853 38.000 0.049 0.000 1.266 229 I HN 0.811 nan 8.210 nan 0.000 0.434 230 Q N 4.295 124.106 119.800 0.018 0.000 2.333 230 Q HA 0.422 4.763 4.340 0.002 0.000 0.267 230 Q C -1.093 174.940 176.000 0.054 0.000 1.012 230 Q CA -0.602 55.231 55.803 0.049 0.000 0.824 230 Q CB 1.939 30.767 28.738 0.150 0.000 1.290 230 Q HN 0.602 nan 8.270 nan 0.000 0.449 231 T N 5.157 119.735 114.554 0.039 0.000 2.749 231 T HA 0.112 4.463 4.350 0.002 0.000 0.295 231 T C 1.120 175.853 174.700 0.055 0.000 0.936 231 T CA -0.451 61.674 62.100 0.042 0.000 1.060 231 T CB 0.599 69.486 68.868 0.031 0.000 0.904 231 T HN 0.511 nan 8.240 nan 0.000 0.500 232 L N 3.261 124.529 121.223 0.074 0.000 2.042 232 L HA -0.061 4.280 4.340 0.002 0.000 0.210 232 L C 2.682 179.604 176.870 0.087 0.000 1.076 232 L CA 1.712 56.619 54.840 0.111 0.000 0.749 232 L CB -1.400 40.768 42.059 0.182 0.000 0.893 232 L HN 0.827 nan 8.230 nan 0.000 0.432 233 A N 0.689 123.546 122.820 0.063 0.000 1.892 233 A HA -0.249 4.073 4.320 0.002 0.000 0.218 233 A C 1.872 179.465 177.584 0.016 0.000 1.188 233 A CA 2.342 54.398 52.037 0.031 0.000 0.631 233 A CB -0.668 18.349 19.000 0.029 0.000 0.822 233 A HN 0.668 nan 8.150 nan 0.000 0.447 234 N N -3.499 115.215 118.700 0.023 0.000 2.181 234 N HA 0.305 5.046 4.740 0.002 0.000 0.207 234 N C 0.923 176.447 175.510 0.024 0.000 1.182 234 N CA 1.109 54.169 53.050 0.016 0.000 0.893 234 N CB -0.076 38.418 38.487 0.012 0.000 1.032 234 N HN 0.938 nan 8.380 nan 0.000 0.513 235 G N -0.352 108.470 108.800 0.037 0.000 2.143 235 G HA2 -0.174 3.787 3.960 0.002 0.000 0.249 235 G HA3 -0.174 3.787 3.960 0.002 0.000 0.249 235 G C 0.223 175.143 174.900 0.033 0.000 0.981 235 G CA 0.057 45.185 45.100 0.046 0.000 0.665 235 G HN 0.812 nan 8.290 nan 0.000 0.528 236 A N -0.165 122.668 122.820 0.021 0.000 2.522 236 A HA 0.580 4.902 4.320 0.002 0.000 0.256 236 A C 0.469 178.051 177.584 -0.005 0.000 1.086 236 A CA 0.610 52.651 52.037 0.007 0.000 0.763 236 A CB 0.684 19.687 19.000 0.005 0.000 1.024 236 A HN 1.190 nan 8.150 nan 0.000 0.502 237 V N 4.947 124.846 119.914 -0.025 0.000 2.448 237 V HA 0.521 4.643 4.120 0.002 0.000 0.295 237 V C 0.228 176.273 176.094 -0.081 0.000 1.025 237 V CA -0.648 61.612 62.300 -0.065 0.000 0.859 237 V CB 1.432 33.199 31.823 -0.093 0.000 0.988 237 V HN 1.033 nan 8.190 nan 0.000 0.431 238 R N 3.516 123.955 120.500 -0.101 0.000 2.445 238 R HA 0.651 4.992 4.340 0.002 0.000 0.308 238 R C -0.516 175.683 176.300 -0.168 0.000 0.961 238 R CA -0.737 55.298 56.100 -0.109 0.000 0.862 238 R CB 1.812 32.066 30.300 -0.077 0.000 1.144 238 R HN 0.673 nan 8.270 nan 0.000 0.447 239 Q N 2.250 121.945 119.800 -0.176 0.000 2.286 239 Q HA 0.139 4.480 4.340 0.002 0.000 0.257 239 Q C -0.250 175.609 176.000 -0.235 0.000 0.941 239 Q CA -0.332 55.333 55.803 -0.230 0.000 0.912 239 Q CB 1.637 30.244 28.738 -0.218 0.000 1.192 239 Q HN 0.702 nan 8.270 nan 0.000 0.410 240 V N 2.460 122.198 119.914 -0.294 0.000 3.212 240 V HA 0.392 4.513 4.120 0.002 0.000 0.244 240 V C -0.267 175.618 176.094 -0.349 0.000 1.151 240 V CA 0.875 62.998 62.300 -0.295 0.000 1.119 240 V CB 1.030 32.666 31.823 -0.312 0.000 0.838 240 V HN 0.789 nan 8.190 nan 0.000 0.470 241 A N -0.961 121.610 122.820 -0.416 0.000 2.512 241 A HA 0.688 5.009 4.320 0.002 0.000 0.294 241 A C -0.402 176.928 177.584 -0.424 0.000 1.054 241 A CA 0.128 51.909 52.037 -0.426 0.000 0.756 241 A CB 1.721 20.519 19.000 -0.336 0.000 1.293 241 A HN -0.018 nan 8.150 nan 0.000 0.395 242 S N 2.130 117.511 115.700 -0.532 0.000 2.539 242 S HA 0.506 4.977 4.470 0.002 0.000 0.185 242 S C -0.733 173.642 174.600 -0.375 0.000 1.181 242 S CA -0.340 57.630 58.200 -0.383 0.000 1.216 242 S CB -0.687 62.317 63.200 -0.327 0.000 1.476 242 S HN 0.502 nan 8.310 nan 0.000 0.395 243 F N 2.313 122.151 119.950 -0.188 0.000 2.440 243 F HA 0.393 4.921 4.527 0.002 0.000 0.323 243 F C -1.648 174.079 175.800 -0.122 0.000 1.192 243 F CA -1.666 56.248 58.000 -0.143 0.000 1.252 243 F CB -0.181 38.725 39.000 -0.156 0.000 1.214 243 F HN 0.215 nan 8.300 nan 0.000 0.578 244 P HA 0.130 nan 4.420 nan 0.000 0.267 244 P C -0.464 176.870 177.300 0.058 0.000 1.200 244 P CA 0.273 63.406 63.100 0.056 0.000 0.772 244 P CB 0.485 32.218 31.700 0.055 0.000 0.855 245 R N -1.260 119.269 120.500 0.049 0.000 4.061 245 R HA -0.232 4.109 4.340 0.002 0.000 0.344 245 R C 0.207 176.557 176.300 0.084 0.000 0.241 245 R CA 0.267 56.414 56.100 0.079 0.000 1.129 245 R CB -1.704 28.645 30.300 0.082 0.000 1.090 245 R HN 0.658 nan 8.270 nan 0.000 0.518 246 H N 1.772 120.856 119.070 0.024 0.000 2.548 246 H HA 0.345 4.902 4.556 0.002 0.000 0.331 246 H C -0.599 174.721 175.328 -0.013 0.000 1.093 246 H CA -0.065 55.991 56.048 0.014 0.000 1.367 246 H CB 0.650 30.452 29.762 0.066 0.000 1.455 246 H HN 0.257 nan 8.280 nan 0.000 0.519 247 N N 3.596 121.905 118.700 -0.653 0.000 2.483 247 N HA 0.402 5.144 4.740 0.002 0.000 0.267 247 N C -0.781 174.347 175.510 -0.636 0.000 0.998 247 N CA -0.335 52.446 53.050 -0.449 0.000 0.918 247 N CB 2.060 40.324 38.487 -0.373 0.000 1.215 247 N HN 0.787 nan 8.380 nan 0.000 0.500 248 G N -0.235 108.420 108.800 -0.241 0.000 2.663 248 G HA2 0.569 4.530 3.960 0.002 0.000 0.299 248 G HA3 0.569 4.530 3.960 0.002 0.000 0.299 248 G C -0.761 174.206 174.900 0.113 0.000 1.372 248 G CA -0.114 44.958 45.100 -0.046 0.000 0.781 248 G HN 0.536 nan 8.290 nan 0.000 0.491 249 A N -0.009 122.882 122.820 0.118 0.000 2.466 249 A HA -0.034 4.287 4.320 0.002 0.000 0.295 249 A C -1.820 175.842 177.584 0.131 0.000 1.465 249 A CA 0.911 53.026 52.037 0.129 0.000 0.744 249 A CB -1.747 17.350 19.000 0.162 0.000 1.098 249 A HN 0.657 nan 8.150 nan 0.000 0.402 250 P HA 0.565 nan 4.420 nan 0.000 0.276 250 P C -0.272 177.113 177.300 0.141 0.000 1.244 250 P CA 0.441 63.602 63.100 0.101 0.000 0.801 250 P CB 1.489 33.166 31.700 -0.039 0.000 1.006 251 A N 1.978 124.906 122.820 0.181 0.000 2.456 251 A HA 0.587 4.908 4.320 0.002 0.000 0.288 251 A C -1.131 176.743 177.584 0.483 0.000 1.042 251 A CA -0.519 51.725 52.037 0.346 0.000 0.738 251 A CB 0.409 19.611 19.000 0.336 0.000 1.266 251 A HN 0.299 nan 8.150 nan 0.000 0.407 252 F N 2.172 122.341 119.950 0.365 0.000 2.412 252 F HA 0.414 4.942 4.527 0.002 0.000 0.348 252 F C 1.545 177.256 175.800 -0.148 0.000 1.102 252 F CA 0.552 58.658 58.000 0.177 0.000 1.196 252 F CB 1.547 40.611 39.000 0.107 0.000 1.144 252 F HN 0.640 nan 8.300 nan 0.000 0.541 253 S N 3.206 118.585 115.700 -0.535 0.000 2.576 253 S HA 0.183 4.655 4.470 0.002 0.000 0.276 253 S C -1.972 172.360 174.600 -0.446 0.000 1.339 253 S CA -1.106 56.289 58.200 -1.341 0.000 1.039 253 S CB 1.178 63.400 63.200 -1.630 0.000 0.902 253 S HN 0.383 nan 8.310 nan 0.000 0.516 254 P HA -0.127 nan 4.420 nan 0.000 0.217 254 P C 0.786 178.030 177.300 -0.093 0.000 1.148 254 P CA 1.448 64.485 63.100 -0.105 0.000 0.828 254 P CB -0.141 31.535 31.700 -0.041 0.000 0.783 255 D N -2.050 118.266 120.400 -0.139 0.000 2.340 255 D HA 0.068 4.709 4.640 0.002 0.000 0.220 255 D C 1.449 177.707 176.300 -0.069 0.000 1.039 255 D CA 0.689 54.637 54.000 -0.086 0.000 0.866 255 D CB -1.019 39.731 40.800 -0.083 0.000 0.913 255 D HN 0.214 nan 8.370 nan 0.000 0.523 256 G N 0.182 108.936 108.800 -0.078 0.000 2.184 256 G HA2 -0.369 3.592 3.960 0.002 0.000 0.264 256 G HA3 -0.369 3.592 3.960 0.002 0.000 0.264 256 G C 1.169 176.075 174.900 0.010 0.000 0.975 256 G CA 0.982 46.072 45.100 -0.017 0.000 0.642 256 G HN 0.689 nan 8.290 nan 0.000 0.536 257 S N -1.175 114.500 115.700 -0.041 0.000 2.458 257 S HA 0.384 4.856 4.470 0.002 0.000 0.223 257 S C 0.892 175.499 174.600 0.010 0.000 1.019 257 S CA 1.194 59.387 58.200 -0.013 0.000 0.937 257 S CB 0.504 63.686 63.200 -0.030 0.000 0.788 257 S HN 0.605 nan 8.310 nan 0.000 0.511 258 K N -0.007 120.368 120.400 -0.041 0.000 2.443 258 K HA 0.675 4.997 4.320 0.002 0.000 0.251 258 K C -1.981 174.680 176.600 0.101 0.000 0.972 258 K CA -0.878 55.428 56.287 0.032 0.000 0.833 258 K CB 2.015 34.531 32.500 0.026 0.000 1.317 258 K HN 0.115 nan 8.250 nan 0.000 0.441 259 L N 1.286 122.630 121.223 0.201 0.000 2.376 259 L HA 0.613 4.954 4.340 0.002 0.000 0.275 259 L C -1.345 175.753 176.870 0.381 0.000 0.987 259 L CA -0.208 54.747 54.840 0.191 0.000 0.828 259 L CB 1.615 43.647 42.059 -0.046 0.000 1.249 259 L HN 0.803 nan 8.230 nan 0.000 0.409 260 A N 4.514 127.594 122.820 0.433 0.000 2.303 260 A HA 0.903 5.224 4.320 0.002 0.000 0.317 260 A C -0.989 176.678 177.584 0.139 0.000 1.149 260 A CA -0.282 51.804 52.037 0.081 0.000 0.822 260 A CB 0.458 19.340 19.000 -0.197 0.000 1.131 260 A HN 0.796 nan 8.150 nan 0.000 0.493 261 F N -1.532 118.415 119.950 -0.004 0.000 2.817 261 F HA 0.779 5.307 4.527 0.002 0.000 0.317 261 F C -0.314 175.503 175.800 0.027 0.000 1.168 261 F CA -0.889 57.105 58.000 -0.010 0.000 0.911 261 F CB 1.110 40.084 39.000 -0.043 0.000 1.337 261 F HN 0.772 nan 8.300 nan 0.000 0.464 262 A N 1.563 124.543 122.820 0.267 0.000 2.337 262 A HA 0.883 5.205 4.320 0.002 0.000 0.329 262 A C -1.488 176.245 177.584 0.248 0.000 1.146 262 A CA -0.802 51.358 52.037 0.205 0.000 0.800 262 A CB 1.155 20.254 19.000 0.165 0.000 1.220 262 A HN 0.776 nan 8.150 nan 0.000 0.472 263 L N 1.810 123.147 121.223 0.191 0.000 2.386 263 L HA 0.474 4.815 4.340 0.002 0.000 0.271 263 L C 0.851 177.778 176.870 0.095 0.000 0.993 263 L CA -0.507 54.346 54.840 0.022 0.000 0.819 263 L CB 2.515 44.306 42.059 -0.448 0.000 1.294 263 L HN 0.836 nan 8.230 nan 0.000 0.414 264 S N -0.363 115.395 115.700 0.096 0.000 2.575 264 S HA 0.013 4.484 4.470 0.002 0.000 0.237 264 S C 1.247 175.878 174.600 0.052 0.000 0.975 264 S CA -0.506 57.751 58.200 0.094 0.000 0.960 264 S CB -0.140 63.132 63.200 0.119 0.000 0.822 264 S HN 0.765 nan 8.310 nan 0.000 0.472 265 K N 1.794 122.195 120.400 0.000 0.000 2.160 265 K HA -0.172 4.150 4.320 0.002 0.000 0.206 265 K C 1.732 178.338 176.600 0.010 0.000 1.047 265 K CA 2.014 58.297 56.287 -0.008 0.000 0.930 265 K CB -1.424 31.031 32.500 -0.076 0.000 0.720 265 K HN 0.509 nan 8.250 nan 0.000 0.450 266 T N -3.730 110.838 114.554 0.023 0.000 3.118 266 T HA 0.257 4.608 4.350 0.002 0.000 0.260 266 T C 1.462 176.175 174.700 0.022 0.000 1.139 266 T CA 0.546 62.661 62.100 0.025 0.000 1.085 266 T CB 0.290 69.178 68.868 0.034 0.000 0.934 266 T HN 0.565 nan 8.240 nan 0.000 0.518 267 G N 0.692 109.509 108.800 0.029 0.000 2.428 267 G HA2 -0.050 3.912 3.960 0.002 0.000 0.199 267 G HA3 -0.050 3.912 3.960 0.002 0.000 0.199 267 G C 0.216 175.134 174.900 0.029 0.000 1.005 267 G CA 0.087 45.202 45.100 0.026 0.000 0.671 267 G HN 1.375 nan 8.290 nan 0.000 0.485 268 S N -0.379 115.340 115.700 0.031 0.000 2.618 268 S HA 0.782 5.253 4.470 0.002 0.000 0.277 268 S C -0.462 174.167 174.600 0.048 0.000 1.138 268 S CA -0.899 57.319 58.200 0.031 0.000 0.844 268 S CB 1.864 65.072 63.200 0.013 0.000 1.127 268 S HN 0.765 nan 8.310 nan 0.000 0.474 269 L N 2.455 123.709 121.223 0.051 0.000 2.410 269 L HA 0.400 4.741 4.340 0.002 0.000 0.273 269 L C 0.324 177.217 176.870 0.039 0.000 1.144 269 L CA 0.005 54.890 54.840 0.075 0.000 0.863 269 L CB -0.044 42.060 42.059 0.076 0.000 1.140 269 L HN 0.617 nan 8.230 nan 0.000 0.463 270 N N 3.320 122.062 118.700 0.070 0.000 2.321 270 N HA 0.538 5.279 4.740 0.002 0.000 0.290 270 N C -1.005 174.450 175.510 -0.092 0.000 1.212 270 N CA -0.703 52.306 53.050 -0.068 0.000 0.767 270 N CB 2.533 40.936 38.487 -0.141 0.000 1.494 270 N HN 0.329 nan 8.380 nan 0.000 0.479 271 L N 1.704 122.705 121.223 -0.371 0.000 2.350 271 L HA 0.424 4.765 4.340 0.002 0.000 0.275 271 L C -0.826 175.683 176.870 -0.602 0.000 1.099 271 L CA -0.253 54.343 54.840 -0.407 0.000 0.808 271 L CB 0.188 41.894 42.059 -0.588 0.000 1.149 271 L HN 0.443 nan 8.230 nan 0.000 0.442 272 Y N 1.112 121.065 120.300 -0.580 0.000 2.553 272 Y HA 0.600 5.151 4.550 0.002 0.000 0.347 272 Y C -0.351 175.054 175.900 -0.826 0.000 1.019 272 Y CA -0.953 56.753 58.100 -0.656 0.000 1.032 272 Y CB 2.464 40.487 38.460 -0.729 0.000 1.284 272 Y HN 0.110 nan 8.280 nan 0.000 0.466 273 V N 3.701 123.413 119.914 -0.337 0.000 2.588 273 V HA 0.426 4.547 4.120 0.002 0.000 0.304 273 V C -0.643 175.463 176.094 0.021 0.000 1.042 273 V CA -0.854 61.354 62.300 -0.153 0.000 0.877 273 V CB 1.926 33.762 31.823 0.022 0.000 0.996 273 V HN 0.794 nan 8.190 nan 0.000 0.425 274 M N 3.509 123.221 119.600 0.186 0.000 2.268 274 M HA 0.524 5.005 4.480 0.002 0.000 0.344 274 M C -0.606 175.795 176.300 0.168 0.000 1.106 274 M CA -0.563 54.882 55.300 0.242 0.000 1.010 274 M CB 1.367 34.192 32.600 0.374 0.000 1.649 274 M HN 0.796 nan 8.290 nan 0.000 0.443 275 D N 3.989 124.463 120.400 0.123 0.000 2.338 275 D HA 0.145 4.786 4.640 0.002 0.000 0.255 275 D C 0.792 177.144 176.300 0.088 0.000 1.237 275 D CA -0.002 54.053 54.000 0.091 0.000 0.883 275 D CB 0.583 41.424 40.800 0.069 0.000 1.087 275 D HN 0.730 nan 8.370 nan 0.000 0.485 276 L N 3.708 124.983 121.223 0.088 0.000 2.083 276 L HA -0.141 4.201 4.340 0.002 0.000 0.209 276 L C 2.421 179.329 176.870 0.064 0.000 1.083 276 L CA 1.195 56.088 54.840 0.087 0.000 0.752 276 L CB -0.474 41.657 42.059 0.120 0.000 0.899 276 L HN 0.581 nan 8.230 nan 0.000 0.433 277 A N 0.109 122.961 122.820 0.053 0.000 1.883 277 A HA -0.234 4.087 4.320 0.002 0.000 0.217 277 A C 2.469 180.074 177.584 0.034 0.000 1.186 277 A CA 2.370 54.431 52.037 0.039 0.000 0.624 277 A CB -0.587 18.432 19.000 0.032 0.000 0.822 277 A HN 0.525 nan 8.150 nan 0.000 0.444 278 S N -3.055 112.668 115.700 0.039 0.000 2.502 278 S HA 0.405 4.876 4.470 0.002 0.000 0.215 278 S C 1.482 176.105 174.600 0.038 0.000 1.009 278 S CA 1.137 59.358 58.200 0.035 0.000 0.908 278 S CB 0.103 63.324 63.200 0.035 0.000 0.801 278 S HN 1.980 nan 8.310 nan 0.000 0.505 279 G N 1.012 109.842 108.800 0.050 0.000 2.162 279 G HA2 -0.265 3.696 3.960 0.002 0.000 0.260 279 G HA3 -0.265 3.696 3.960 0.002 0.000 0.260 279 G C -0.152 174.796 174.900 0.080 0.000 0.976 279 G CA 0.226 45.359 45.100 0.055 0.000 0.655 279 G HN 0.618 nan 8.290 nan 0.000 0.533 280 Q N -0.341 119.507 119.800 0.079 0.000 2.314 280 Q HA 0.604 4.945 4.340 0.002 0.000 0.258 280 Q C 0.314 176.384 176.000 0.116 0.000 0.954 280 Q CA 0.154 56.009 55.803 0.088 0.000 0.890 280 Q CB 1.111 29.888 28.738 0.064 0.000 1.210 280 Q HN 0.522 nan 8.270 nan 0.000 0.410 281 I N 2.667 123.317 120.570 0.133 0.000 2.441 281 I HA 0.432 4.603 4.170 0.002 0.000 0.295 281 I C -0.314 175.864 176.117 0.102 0.000 0.994 281 I CA -0.716 60.676 61.300 0.154 0.000 1.144 281 I CB 1.554 39.695 38.000 0.234 0.000 1.314 281 I HN 0.421 nan 8.210 nan 0.000 0.445 282 R N 4.270 124.807 120.500 0.061 0.000 2.670 282 R HA 0.430 4.771 4.340 0.002 0.000 0.289 282 R C -0.905 175.343 176.300 -0.086 0.000 0.965 282 R CA -0.892 55.207 56.100 -0.001 0.000 0.899 282 R CB 2.010 32.295 30.300 -0.024 0.000 1.173 282 R HN 0.533 nan 8.270 nan 0.000 0.456 283 Q N 1.734 121.420 119.800 -0.190 0.000 2.288 283 Q HA 0.149 4.490 4.340 0.002 0.000 0.258 283 Q C -0.051 175.675 176.000 -0.455 0.000 0.957 283 Q CA -0.193 55.263 55.803 -0.580 0.000 0.919 283 Q CB 1.387 29.782 28.738 -0.572 0.000 1.185 283 Q HN 0.548 nan 8.270 nan 0.000 0.408 284 V N 2.547 122.131 119.914 -0.550 0.000 3.085 284 V HA 0.049 4.170 4.120 0.002 0.000 0.245 284 V C 0.702 176.563 176.094 -0.388 0.000 1.114 284 V CA 1.401 63.465 62.300 -0.394 0.000 1.108 284 V CB 0.905 32.501 31.823 -0.379 0.000 0.798 284 V HN 0.964 nan 8.190 nan 0.000 0.471 285 T N -0.773 113.494 114.554 -0.480 0.000 2.916 285 T HA 0.699 5.050 4.350 0.002 0.000 0.292 285 T C -1.309 173.191 174.700 -0.333 0.000 1.055 285 T CA -0.609 61.268 62.100 -0.372 0.000 1.009 285 T CB 2.708 71.329 68.868 -0.411 0.000 1.118 285 T HN 0.327 nan 8.240 nan 0.000 0.497 286 D N -1.271 118.997 120.400 -0.219 0.000 2.626 286 D HA 0.726 5.367 4.640 0.002 0.000 0.278 286 D C 0.257 176.492 176.300 -0.108 0.000 1.211 286 D CA -0.074 53.828 54.000 -0.163 0.000 0.903 286 D CB 1.127 41.842 40.800 -0.142 0.000 1.408 286 D HN 1.401 nan 8.370 nan 0.000 0.454 287 G N -0.528 108.228 108.800 -0.075 0.000 2.541 287 G HA2 -0.098 3.863 3.960 0.002 0.000 0.686 287 G HA3 -0.098 3.863 3.960 0.002 0.000 0.686 287 G C 0.016 174.893 174.900 -0.038 0.000 1.286 287 G CA -0.393 44.676 45.100 -0.052 0.000 0.894 287 G HN 0.551 nan 8.290 nan 0.000 0.575 288 R N -0.142 120.341 120.500 -0.027 0.000 2.307 288 R HA 0.191 4.532 4.340 0.002 0.000 0.199 288 R C 1.338 177.629 176.300 -0.016 0.000 1.000 288 R CA 0.820 56.910 56.100 -0.016 0.000 1.023 288 R CB -0.088 30.206 30.300 -0.010 0.000 0.908 288 R HN 0.455 nan 8.270 nan 0.000 0.473 289 S N 0.761 116.444 115.700 -0.027 0.000 2.603 289 S HA 0.107 4.579 4.470 0.002 0.000 0.268 289 S C -0.076 174.514 174.600 -0.016 0.000 1.317 289 S CA -0.499 57.685 58.200 -0.027 0.000 1.012 289 S CB 0.859 64.028 63.200 -0.051 0.000 0.926 289 S HN 0.205 nan 8.310 nan 0.000 0.539 290 N N 2.191 120.890 118.700 -0.001 0.000 2.434 290 N HA 0.308 5.049 4.740 0.002 0.000 0.272 290 N C -1.003 174.532 175.510 0.042 0.000 1.040 290 N CA -0.370 52.691 53.050 0.018 0.000 0.956 290 N CB 0.545 39.046 38.487 0.023 0.000 1.108 290 N HN 0.448 nan 8.380 nan 0.000 0.481 291 N N 1.326 120.055 118.700 0.049 0.000 2.461 291 N HA 0.384 5.126 4.740 0.002 0.000 0.284 291 N C -1.028 174.533 175.510 0.086 0.000 1.049 291 N CA -0.264 52.857 53.050 0.119 0.000 0.889 291 N CB 2.233 40.697 38.487 -0.038 0.000 1.365 291 N HN 0.445 nan 8.380 nan 0.000 0.499 292 T N -0.413 114.249 114.554 0.180 0.000 2.648 292 T HA 0.217 4.568 4.350 0.002 0.000 0.304 292 T C -1.222 173.579 174.700 0.169 0.000 1.312 292 T CA -0.245 61.935 62.100 0.132 0.000 1.023 292 T CB 0.477 69.418 68.868 0.122 0.000 1.612 292 T HN 0.607 nan 8.240 nan 0.000 0.487 293 E N 0.835 121.121 120.200 0.144 0.000 2.297 293 E HA -0.116 4.235 4.350 0.002 0.000 0.228 293 E C -2.499 174.178 176.600 0.128 0.000 1.213 293 E CA 0.246 56.732 56.400 0.143 0.000 0.712 293 E CB -1.122 28.665 29.700 0.144 0.000 1.202 293 E HN 0.405 nan 8.360 nan 0.000 0.376 294 P HA 0.065 nan 4.420 nan 0.000 0.272 294 P C -0.177 177.109 177.300 -0.022 0.000 1.223 294 P CA 0.182 63.283 63.100 0.003 0.000 0.784 294 P CB 1.654 33.256 31.700 -0.164 0.000 0.923 295 T N 1.301 115.809 114.554 -0.077 0.000 2.956 295 T HA 0.459 4.810 4.350 0.002 0.000 0.312 295 T C -1.717 172.923 174.700 -0.100 0.000 1.151 295 T CA -0.511 61.569 62.100 -0.035 0.000 1.024 295 T CB 0.391 69.262 68.868 0.005 0.000 1.140 295 T HN 0.218 nan 8.240 nan 0.000 0.473 296 W N 3.378 124.698 121.300 0.035 0.000 2.316 296 W HA 0.626 5.287 4.660 0.001 0.000 0.321 296 W C -0.026 176.483 176.519 -0.017 0.000 1.203 296 W CA -0.787 56.603 57.345 0.074 0.000 1.214 296 W CB 0.494 30.016 29.460 0.103 0.000 1.169 296 W HN 0.528 nan 8.180 nan 0.000 0.561 297 F N 3.652 123.782 119.950 0.300 0.000 2.406 297 F HA 0.136 4.663 4.527 -0.000 0.000 0.327 297 F C -0.775 175.140 175.800 0.192 0.000 1.153 297 F CA -1.658 56.452 58.000 0.183 0.000 1.218 297 F CB 0.156 39.238 39.000 0.135 0.000 1.215 297 F HN 0.230 nan 8.300 nan 0.000 0.570 298 P HA -0.193 nan 4.420 nan 0.000 0.220 298 P C 0.608 177.997 177.300 0.148 0.000 1.144 298 P CA 1.436 64.632 63.100 0.160 0.000 0.800 298 P CB -0.190 31.577 31.700 0.112 0.000 0.772 299 D N -1.773 118.743 120.400 0.194 0.000 2.363 299 D HA -0.039 4.603 4.640 0.002 0.000 0.226 299 D C 0.344 176.723 176.300 0.131 0.000 1.020 299 D CA 0.245 54.328 54.000 0.137 0.000 0.892 299 D CB -0.956 39.917 40.800 0.123 0.000 0.900 299 D HN -0.101 nan 8.370 nan 0.000 0.531 300 S N -0.781 115.023 115.700 0.173 0.000 3.533 300 S HA -0.206 4.265 4.470 0.002 0.000 0.347 300 S C 0.839 175.587 174.600 0.247 0.000 1.101 300 S CA 1.033 59.265 58.200 0.054 0.000 1.009 300 S CB -1.082 61.999 63.200 -0.198 0.000 0.916 300 S HN 0.471 nan 8.310 nan 0.000 0.496 301 Q N -0.530 119.498 119.800 0.380 0.000 2.384 301 Q HA 0.261 4.603 4.340 0.002 0.000 0.264 301 Q C 0.241 176.417 176.000 0.293 0.000 0.825 301 Q CA 0.282 56.269 55.803 0.306 0.000 0.984 301 Q CB 0.290 29.116 28.738 0.146 0.000 1.183 301 Q HN 0.562 nan 8.270 nan 0.000 0.537 302 N N 0.849 119.728 118.700 0.299 0.000 2.361 302 N HA 0.486 5.227 4.740 0.002 0.000 0.302 302 N C -0.809 174.899 175.510 0.331 0.000 1.074 302 N CA -0.208 52.942 53.050 0.166 0.000 0.850 302 N CB 2.045 40.436 38.487 -0.159 0.000 1.228 302 N HN -0.005 nan 8.380 nan 0.000 0.491 303 L N 1.168 122.486 121.223 0.157 0.000 2.346 303 L HA 0.682 5.024 4.340 0.002 0.000 0.274 303 L C 0.119 177.225 176.870 0.393 0.000 1.007 303 L CA -0.904 53.981 54.840 0.075 0.000 0.818 303 L CB 1.809 43.700 42.059 -0.280 0.000 1.284 303 L HN 0.453 nan 8.230 nan 0.000 0.424 304 A N 2.708 125.704 122.820 0.293 0.000 2.312 304 A HA 0.915 5.236 4.320 0.002 0.000 0.328 304 A C -0.929 176.800 177.584 0.242 0.000 1.158 304 A CA -0.314 51.877 52.037 0.256 0.000 0.821 304 A CB 0.893 19.909 19.000 0.027 0.000 1.170 304 A HN 0.633 nan 8.150 nan 0.000 0.490 305 F N -1.293 118.680 119.950 0.037 0.000 2.779 305 F HA 0.736 5.264 4.527 0.001 0.000 0.316 305 F C -0.503 175.339 175.800 0.069 0.000 1.164 305 F CA -0.831 57.178 58.000 0.015 0.000 0.924 305 F CB 1.121 40.102 39.000 -0.033 0.000 1.348 305 F HN 0.362 nan 8.300 nan 0.000 0.467 306 T N 1.337 115.971 114.554 0.134 0.000 2.795 306 T HA 0.586 4.937 4.350 0.002 0.000 0.282 306 T C -0.791 173.979 174.700 0.117 0.000 0.980 306 T CA -0.607 61.522 62.100 0.049 0.000 1.012 306 T CB 1.345 70.258 68.868 0.075 0.000 0.936 306 T HN 0.793 nan 8.240 nan 0.000 0.457 307 S N 0.960 116.679 115.700 0.032 0.000 2.570 307 S HA 0.450 4.921 4.470 0.002 0.000 0.286 307 S C -0.514 174.092 174.600 0.010 0.000 1.099 307 S CA -0.858 57.331 58.200 -0.019 0.000 0.913 307 S CB 1.208 64.191 63.200 -0.363 0.000 1.085 307 S HN 0.772 nan 8.310 nan 0.000 0.480 308 D N 1.898 122.294 120.400 -0.005 0.000 2.388 308 D HA 0.028 4.669 4.640 0.002 0.000 0.221 308 D C 1.385 177.680 176.300 -0.009 0.000 1.133 308 D CA -0.130 53.875 54.000 0.009 0.000 0.831 308 D CB -0.192 40.615 40.800 0.011 0.000 0.962 308 D HN 0.713 nan 8.370 nan 0.000 0.502 309 Q N 0.337 120.098 119.800 -0.064 0.000 2.170 309 Q HA -0.106 4.235 4.340 0.002 0.000 0.203 309 Q C 1.507 177.513 176.000 0.010 0.000 0.976 309 Q CA 1.570 57.335 55.803 -0.064 0.000 0.858 309 Q CB -0.253 28.385 28.738 -0.166 0.000 0.907 309 Q HN 0.215 nan 8.270 nan 0.000 0.433 310 A N -0.035 122.825 122.820 0.066 0.000 2.307 310 A HA 0.553 4.874 4.320 0.002 0.000 0.218 310 A C 1.185 178.797 177.584 0.047 0.000 1.228 310 A CA 0.553 52.636 52.037 0.077 0.000 0.857 310 A CB -0.091 18.971 19.000 0.104 0.000 0.897 310 A HN 0.690 nan 8.150 nan 0.000 0.495 311 G N -0.105 108.714 108.800 0.032 0.000 2.979 311 G HA2 -0.190 3.771 3.960 0.002 0.000 0.238 311 G HA3 -0.190 3.771 3.960 0.002 0.000 0.238 311 G C 0.155 175.066 174.900 0.019 0.000 1.805 311 G CA -0.279 44.835 45.100 0.023 0.000 1.389 311 G HN 0.536 nan 8.290 nan 0.000 0.517 312 R N 2.098 122.607 120.500 0.014 0.000 2.594 312 R HA 0.422 4.763 4.340 0.002 0.000 0.272 312 R C -2.320 173.985 176.300 0.008 0.000 1.074 312 R CA -1.103 55.001 56.100 0.007 0.000 1.105 312 R CB 0.321 30.621 30.300 0.001 0.000 1.008 312 R HN 0.224 nan 8.270 nan 0.000 0.472 313 P HA -0.089 nan 4.420 nan 0.000 0.264 313 P C -0.780 176.509 177.300 -0.018 0.000 1.183 313 P CA 0.652 63.759 63.100 0.012 0.000 0.763 313 P CB 0.664 32.370 31.700 0.010 0.000 0.807 314 Q N 0.848 120.643 119.800 -0.008 0.000 2.501 314 Q HA 0.467 4.808 4.340 0.002 0.000 0.288 314 Q C -1.087 174.823 176.000 -0.150 0.000 1.051 314 Q CA -0.946 54.769 55.803 -0.146 0.000 0.788 314 Q CB 1.937 30.490 28.738 -0.310 0.000 1.469 314 Q HN 0.073 nan 8.270 nan 0.000 0.416 315 V N 1.586 121.310 119.914 -0.317 0.000 2.481 315 V HA 0.441 4.562 4.120 0.002 0.000 0.286 315 V C -0.874 174.889 176.094 -0.552 0.000 1.042 315 V CA -0.324 61.796 62.300 -0.299 0.000 0.928 315 V CB 0.454 32.153 31.823 -0.206 0.000 0.986 315 V HN 0.581 nan 8.190 nan 0.000 0.462 316 Y N 2.555 122.487 120.300 -0.613 0.000 2.598 316 Y HA 0.624 5.175 4.550 0.002 0.000 0.340 316 Y C 0.130 175.785 175.900 -0.408 0.000 1.038 316 Y CA -0.912 56.818 58.100 -0.617 0.000 1.100 316 Y CB 2.063 39.933 38.460 -0.983 0.000 1.281 316 Y HN 0.450 nan 8.280 nan 0.000 0.488 317 K N 1.130 121.553 120.400 0.039 0.000 2.316 317 K HA 0.786 5.107 4.320 0.002 0.000 0.251 317 K C -2.169 174.581 176.600 0.250 0.000 0.934 317 K CA -0.778 55.623 56.287 0.189 0.000 0.802 317 K CB 2.219 34.771 32.500 0.087 0.000 1.171 317 K HN 0.510 nan 8.250 nan 0.000 0.426 318 V N 3.608 123.678 119.914 0.261 0.000 2.851 318 V HA 0.324 4.445 4.120 0.002 0.000 0.307 318 V C -1.438 174.678 176.094 0.036 0.000 1.129 318 V CA -0.940 61.452 62.300 0.154 0.000 0.932 318 V CB 2.050 33.976 31.823 0.171 0.000 1.024 318 V HN 0.943 nan 8.190 nan 0.000 0.426 319 N N 4.804 123.506 118.700 0.002 0.000 2.472 319 N HA 0.252 4.993 4.740 0.002 0.000 0.277 319 N C 1.164 176.663 175.510 -0.018 0.000 1.081 319 N CA -0.142 52.904 53.050 -0.007 0.000 0.973 319 N CB 1.574 40.054 38.487 -0.011 0.000 1.105 319 N HN 0.843 nan 8.380 nan 0.000 0.470 320 I N 1.086 121.657 120.570 0.001 0.000 3.001 320 I HA -0.082 4.089 4.170 0.002 0.000 0.268 320 I C 0.448 176.559 176.117 -0.011 0.000 1.267 320 I CA 0.928 62.217 61.300 -0.019 0.000 1.472 320 I CB -0.174 37.852 38.000 0.043 0.000 1.089 320 I HN 0.354 nan 8.210 nan 0.000 0.468 321 N N 1.250 119.954 118.700 0.006 0.000 2.446 321 N HA 0.297 5.038 4.740 0.002 0.000 0.179 321 N C 0.464 175.965 175.510 -0.015 0.000 1.054 321 N CA 0.711 53.761 53.050 0.001 0.000 0.905 321 N CB 0.491 38.986 38.487 0.013 0.000 0.973 321 N HN 0.611 nan 8.380 nan 0.000 0.448 322 G N -1.443 107.343 108.800 -0.023 0.000 2.368 322 G HA2 0.453 4.414 3.960 0.002 0.000 0.303 322 G HA3 0.453 4.414 3.960 0.002 0.000 0.303 322 G C -0.754 174.133 174.900 -0.022 0.000 1.590 322 G CA -0.418 44.665 45.100 -0.028 0.000 0.938 322 G HN 0.401 nan 8.290 nan 0.000 0.675 323 G N -1.211 107.575 108.800 -0.024 0.000 2.497 323 G HA2 0.588 4.549 3.960 0.002 0.000 0.686 323 G HA3 0.588 4.549 3.960 0.002 0.000 0.686 323 G C 0.035 174.930 174.900 -0.008 0.000 1.288 323 G CA 0.613 45.707 45.100 -0.010 0.000 0.899 323 G HN 2.443 nan 8.290 nan 0.000 0.608 324 A N 0.704 123.531 122.820 0.011 0.000 2.279 324 A HA 0.920 5.242 4.320 0.002 0.000 0.303 324 A C -1.723 175.904 177.584 0.072 0.000 1.108 324 A CA -0.994 51.058 52.037 0.025 0.000 0.830 324 A CB 0.145 19.162 19.000 0.028 0.000 1.106 324 A HN 0.719 nan 8.150 nan 0.000 0.493 325 P HA 0.163 nan 4.420 nan 0.000 0.269 325 P C -0.784 176.657 177.300 0.236 0.000 1.215 325 P CA 0.028 63.265 63.100 0.228 0.000 0.780 325 P CB 0.388 32.243 31.700 0.259 0.000 0.898 326 Q N 2.030 121.981 119.800 0.251 0.000 2.309 326 Q HA 0.261 4.603 4.340 0.002 0.000 0.270 326 Q C -0.513 175.514 176.000 0.045 0.000 1.023 326 Q CA -0.893 55.016 55.803 0.176 0.000 0.758 326 Q CB 1.233 30.031 28.738 0.100 0.000 1.247 326 Q HN 0.309 nan 8.270 nan 0.000 0.455 327 R N 4.136 124.543 120.500 -0.155 0.000 2.522 327 R HA 0.056 4.397 4.340 0.002 0.000 0.284 327 R C 0.878 176.856 176.300 -0.536 0.000 1.032 327 R CA 0.513 56.074 56.100 -0.900 0.000 1.049 327 R CB 0.258 29.905 30.300 -1.089 0.000 0.956 327 R HN 0.817 nan 8.270 nan 0.000 0.422 328 I N -0.334 119.863 120.570 -0.621 0.000 4.288 328 I HA 0.195 4.366 4.170 0.002 0.000 0.331 328 I C -0.070 175.801 176.117 -0.409 0.000 1.322 328 I CA -0.512 60.605 61.300 -0.306 0.000 1.149 328 I CB 0.851 38.793 38.000 -0.096 0.000 1.112 328 I HN 0.395 nan 8.210 nan 0.000 0.403 329 T N -2.686 111.442 114.554 -0.710 0.000 2.758 329 T HA 0.417 4.768 4.350 0.002 0.000 0.285 329 T C -0.665 173.579 174.700 -0.761 0.000 0.981 329 T CA -0.466 61.326 62.100 -0.514 0.000 0.965 329 T CB 1.025 69.690 68.868 -0.339 0.000 0.927 329 T HN 0.449 nan 8.240 nan 0.000 0.448 330 W N 0.213 121.463 121.300 -0.083 0.000 2.725 330 W HA 0.315 4.976 4.660 0.001 0.000 0.336 330 W C 0.429 176.922 176.519 -0.044 0.000 1.012 330 W CA -0.595 56.710 57.345 -0.066 0.000 1.566 330 W CB 0.701 30.128 29.460 -0.056 0.000 1.068 330 W HN 0.476 nan 8.180 nan 0.000 0.546 331 E N 0.660 120.933 120.200 0.120 0.000 2.277 331 E HA 0.522 4.873 4.350 0.002 0.000 0.274 331 E C 0.850 177.468 176.600 0.030 0.000 1.022 331 E CA 0.514 56.959 56.400 0.075 0.000 0.853 331 E CB 1.185 30.919 29.700 0.057 0.000 1.086 331 E HN 0.102 nan 8.360 nan 0.000 0.397 332 G N 1.758 110.576 108.800 0.030 0.000 2.499 332 G HA2 -0.289 3.672 3.960 0.002 0.000 0.232 332 G HA3 -0.289 3.672 3.960 0.002 0.000 0.232 332 G C 0.476 175.383 174.900 0.011 0.000 1.251 332 G CA 0.309 45.418 45.100 0.013 0.000 0.917 332 G HN 0.718 nan 8.290 nan 0.000 0.580 333 S N -1.437 114.262 115.700 -0.002 0.000 2.589 333 S HA 0.543 5.014 4.470 0.002 0.000 0.235 333 S C 0.461 175.050 174.600 -0.018 0.000 1.051 333 S CA 1.270 59.468 58.200 -0.003 0.000 0.978 333 S CB 1.004 64.205 63.200 0.001 0.000 0.929 333 S HN 1.316 nan 8.310 nan 0.000 0.523 334 Q N 0.351 120.133 119.800 -0.030 0.000 2.403 334 Q HA 0.475 4.816 4.340 0.002 0.000 0.267 334 Q C -2.306 173.664 176.000 -0.049 0.000 0.991 334 Q CA -0.551 55.229 55.803 -0.038 0.000 0.906 334 Q CB 1.375 30.098 28.738 -0.024 0.000 1.422 334 Q HN 0.314 nan 8.270 nan 0.000 0.400 335 N N 2.990 121.651 118.700 -0.065 0.000 2.324 335 N HA 0.368 5.109 4.740 0.002 0.000 0.285 335 N C -1.779 173.697 175.510 -0.056 0.000 1.076 335 N CA -0.373 52.636 53.050 -0.069 0.000 0.864 335 N CB 2.332 40.754 38.487 -0.109 0.000 1.632 335 N HN 0.707 nan 8.380 nan 0.000 0.478 336 Q N -0.248 119.533 119.800 -0.031 0.000 2.633 336 Q HA 0.313 4.654 4.340 0.002 0.000 0.289 336 Q C -1.606 174.403 176.000 0.016 0.000 0.940 336 Q CA -0.656 55.143 55.803 -0.006 0.000 0.785 336 Q CB 1.554 30.298 28.738 0.011 0.000 1.467 336 Q HN 0.315 nan 8.270 nan 0.000 0.401 337 D N -0.274 120.151 120.400 0.042 0.000 2.927 337 D HA -0.156 4.486 4.640 0.002 0.000 0.236 337 D C -1.081 175.253 176.300 0.057 0.000 1.163 337 D CA 1.277 55.320 54.000 0.071 0.000 0.801 337 D CB -0.858 39.996 40.800 0.091 0.000 0.975 337 D HN 0.857 nan 8.370 nan 0.000 0.413 338 A N 1.744 124.584 122.820 0.034 0.000 2.286 338 A HA 0.557 4.878 4.320 0.002 0.000 0.286 338 A C 0.084 177.674 177.584 0.009 0.000 1.097 338 A CA -0.293 51.747 52.037 0.005 0.000 0.821 338 A CB 1.121 20.099 19.000 -0.037 0.000 1.076 338 A HN 0.329 nan 8.150 nan 0.000 0.490 339 D N 0.684 121.076 120.400 -0.014 0.000 2.696 339 D HA 0.444 5.085 4.640 0.002 0.000 0.251 339 D C -1.101 175.116 176.300 -0.138 0.000 1.188 339 D CA -0.177 53.804 54.000 -0.033 0.000 0.876 339 D CB 1.686 42.505 40.800 0.032 0.000 1.334 339 D HN 0.210 nan 8.370 nan 0.000 0.540 340 V N 3.217 122.995 119.914 -0.228 0.000 2.546 340 V HA 0.325 4.447 4.120 0.002 0.000 0.284 340 V C 0.919 176.787 176.094 -0.376 0.000 1.050 340 V CA -0.691 61.385 62.300 -0.373 0.000 0.981 340 V CB 1.201 32.657 31.823 -0.612 0.000 0.990 340 V HN 0.728 nan 8.190 nan 0.000 0.474 341 S N 3.173 118.524 115.700 -0.582 0.000 2.576 341 S HA 0.019 4.490 4.470 0.002 0.000 0.272 341 S C 1.455 175.854 174.600 -0.335 0.000 1.352 341 S CA 0.082 57.900 58.200 -0.637 0.000 1.021 341 S CB 0.823 63.286 63.200 -1.229 0.000 0.887 341 S HN 1.098 nan 8.310 nan 0.000 0.542 342 S N 0.273 115.824 115.700 -0.248 0.000 2.447 342 S HA -0.154 4.317 4.470 0.002 0.000 0.233 342 S C 1.050 175.612 174.600 -0.064 0.000 1.006 342 S CA 0.908 59.034 58.200 -0.124 0.000 0.957 342 S CB -0.711 62.420 63.200 -0.115 0.000 0.773 342 S HN 0.924 nan 8.310 nan 0.000 0.507 343 D N 0.155 120.507 120.400 -0.081 0.000 2.339 343 D HA 0.235 4.877 4.640 0.002 0.000 0.217 343 D C 1.459 177.762 176.300 0.005 0.000 1.050 343 D CA 0.571 54.564 54.000 -0.011 0.000 0.856 343 D CB -0.704 40.111 40.800 0.026 0.000 0.922 343 D HN 0.536 nan 8.370 nan 0.000 0.518 344 G N 0.928 109.701 108.800 -0.044 0.000 2.168 344 G HA2 -0.397 3.564 3.960 0.002 0.000 0.263 344 G HA3 -0.397 3.564 3.960 0.002 0.000 0.263 344 G C 1.110 176.043 174.900 0.054 0.000 0.977 344 G CA 0.631 45.752 45.100 0.035 0.000 0.659 344 G HN 0.453 nan 8.290 nan 0.000 0.533 345 K N -0.965 119.452 120.400 0.030 0.000 2.228 345 K HA 0.305 4.626 4.320 0.002 0.000 0.202 345 K C 0.876 177.618 176.600 0.238 0.000 1.051 345 K CA 1.306 57.683 56.287 0.149 0.000 0.960 345 K CB 0.083 32.712 32.500 0.214 0.000 0.743 345 K HN 0.793 nan 8.250 nan 0.000 0.458 346 F N -0.676 119.286 119.950 0.020 0.000 2.745 346 F HA 0.481 5.006 4.527 -0.003 0.000 0.316 346 F C -1.229 174.552 175.800 -0.031 0.000 1.155 346 F CA -1.684 56.318 58.000 0.003 0.000 0.937 346 F CB 0.961 39.960 39.000 -0.003 0.000 1.361 346 F HN -0.255 nan 8.300 nan 0.000 0.472 347 M N 2.259 121.937 119.600 0.129 0.000 2.593 347 M HA 0.861 5.343 4.480 0.002 0.000 0.290 347 M C -1.617 174.781 176.300 0.163 0.000 1.244 347 M CA -1.087 54.209 55.300 -0.007 0.000 0.857 347 M CB 2.394 34.947 32.600 -0.078 0.000 1.738 347 M HN 0.886 nan 8.290 nan 0.000 0.461 348 V N 0.566 120.541 119.914 0.100 0.000 2.881 348 V HA 0.934 5.055 4.120 0.002 0.000 0.316 348 V C -0.409 175.711 176.094 0.043 0.000 1.070 348 V CA -0.653 61.708 62.300 0.102 0.000 0.976 348 V CB 1.821 33.718 31.823 0.124 0.000 1.038 348 V HN 1.225 nan 8.190 nan 0.000 0.446 349 M N 1.179 120.794 119.600 0.025 0.000 3.069 349 M HA 0.683 5.164 4.480 0.002 0.000 0.274 349 M C -2.055 174.241 176.300 -0.005 0.000 1.146 349 M CA -0.809 54.497 55.300 0.010 0.000 0.807 349 M CB 1.698 34.293 32.600 -0.008 0.000 1.621 349 M HN 0.375 nan 8.290 nan 0.000 0.521 350 V N 1.672 121.583 119.914 -0.005 0.000 2.350 350 V HA 0.616 4.737 4.120 0.002 0.000 0.276 350 V C -0.249 175.830 176.094 -0.024 0.000 1.028 350 V CA -0.209 62.080 62.300 -0.017 0.000 0.860 350 V CB 1.073 32.893 31.823 -0.004 0.000 0.990 350 V HN 0.767 nan 8.190 nan 0.000 0.453 351 S N 3.745 119.429 115.700 -0.027 0.000 2.500 351 S HA 0.697 5.168 4.470 0.002 0.000 0.301 351 S C -0.391 174.189 174.600 -0.033 0.000 1.092 351 S CA -0.439 57.745 58.200 -0.027 0.000 1.030 351 S CB 1.628 64.818 63.200 -0.016 0.000 1.031 351 S HN 0.701 nan 8.310 nan 0.000 0.483 352 S N 3.570 119.250 115.700 -0.034 0.000 2.472 352 S HA 0.605 5.077 4.470 0.002 0.000 0.303 352 S C -0.857 173.731 174.600 -0.021 0.000 1.099 352 S CA -0.797 57.380 58.200 -0.039 0.000 1.077 352 S CB 1.062 64.240 63.200 -0.037 0.000 1.031 352 S HN 0.801 nan 8.310 nan 0.000 0.487 353 N N 0.253 118.943 118.700 -0.018 0.000 2.371 353 N HA 0.619 5.360 4.740 0.002 0.000 0.280 353 N C -0.112 175.397 175.510 -0.002 0.000 1.084 353 N CA 0.146 53.195 53.050 -0.001 0.000 0.892 353 N CB 1.803 40.297 38.487 0.012 0.000 1.653 353 N HN 0.903 nan 8.380 nan 0.000 0.480 357 Q N 3.004 122.607 119.800 -0.329 0.000 2.312 357 Q HA 0.610 4.952 4.340 0.002 0.000 0.263 357 Q C -1.182 174.504 176.000 -0.524 0.000 0.995 357 Q CA -0.551 55.077 55.803 -0.291 0.000 0.853 357 Q CB 1.972 30.622 28.738 -0.147 0.000 1.300 357 Q HN 0.637 nan 8.270 nan 0.000 0.448 358 H N 1.750 120.775 119.070 -0.075 0.000 2.977 358 H HA 0.402 4.959 4.556 0.002 0.000 0.350 358 H C -0.304 174.933 175.328 -0.151 0.000 1.238 358 H CA -0.825 55.147 56.048 -0.126 0.000 1.124 358 H CB 1.374 31.055 29.762 -0.134 0.000 1.866 358 H HN 0.607 nan 8.280 nan 0.000 0.550 359 I N 1.374 121.883 120.570 -0.102 0.000 2.556 359 I HA 0.325 4.496 4.170 0.002 0.000 0.284 359 I C 0.793 176.855 176.117 -0.092 0.000 1.114 359 I CA 0.077 61.273 61.300 -0.174 0.000 1.418 359 I CB -0.114 37.640 38.000 -0.409 0.000 1.394 359 I HN 0.524 nan 8.210 nan 0.000 0.552 360 A N 7.299 130.090 122.820 -0.048 0.000 2.498 360 A HA 0.748 5.069 4.320 0.002 0.000 0.298 360 A C -0.539 177.045 177.584 0.000 0.000 1.075 360 A CA -0.847 51.175 52.037 -0.025 0.000 0.714 360 A CB 1.795 20.789 19.000 -0.010 0.000 1.299 360 A HN 0.724 nan 8.150 nan 0.000 0.407 361 K N 0.928 121.328 120.400 0.000 0.000 2.221 361 K HA 0.654 4.975 4.320 0.002 0.000 0.258 361 K C -0.721 175.904 176.600 0.041 0.000 0.944 361 K CA -0.555 55.758 56.287 0.043 0.000 0.823 361 K CB 1.820 34.305 32.500 -0.025 0.000 1.113 361 K HN 0.664 nan 8.250 nan 0.000 0.431 362 Q N 2.631 122.488 119.800 0.095 0.000 2.333 362 Q HA 0.107 4.448 4.340 0.002 0.000 0.268 362 Q C -1.199 174.882 176.000 0.136 0.000 1.007 362 Q CA -0.727 55.125 55.803 0.082 0.000 0.810 362 Q CB 1.586 30.359 28.738 0.057 0.000 1.264 362 Q HN 0.739 nan 8.270 nan 0.000 0.452 363 D N 4.521 124.983 120.400 0.103 0.000 2.371 363 D HA 0.028 4.669 4.640 0.002 0.000 0.256 363 D C 0.651 177.028 176.300 0.128 0.000 1.193 363 D CA 0.187 54.264 54.000 0.129 0.000 0.881 363 D CB 1.022 41.865 40.800 0.071 0.000 1.143 363 D HN 0.761 nan 8.370 nan 0.000 0.473 364 L N 3.366 124.682 121.223 0.155 0.000 2.395 364 L HA -0.036 4.305 4.340 0.002 0.000 0.218 364 L C 2.213 179.154 176.870 0.118 0.000 1.130 364 L CA 0.568 55.495 54.840 0.144 0.000 0.826 364 L CB -0.071 42.098 42.059 0.183 0.000 0.941 364 L HN 0.437 nan 8.230 nan 0.000 0.451 365 A N -0.210 122.672 122.820 0.103 0.000 1.924 365 A HA -0.071 4.250 4.320 0.002 0.000 0.211 365 A C 2.344 179.965 177.584 0.061 0.000 1.198 365 A CA 1.349 53.432 52.037 0.077 0.000 0.657 365 A CB -0.461 18.581 19.000 0.070 0.000 0.852 365 A HN 0.387 nan 8.150 nan 0.000 0.454 366 T N -5.043 109.547 114.554 0.060 0.000 3.051 366 T HA 0.393 4.744 4.350 0.002 0.000 0.255 366 T C 1.543 176.272 174.700 0.049 0.000 1.085 366 T CA 1.253 63.380 62.100 0.044 0.000 1.109 366 T CB 0.255 69.142 68.868 0.033 0.000 0.921 366 T HN 1.657 nan 8.240 nan 0.000 0.488 367 G N 1.002 109.842 108.800 0.068 0.000 2.199 367 G HA2 -0.100 3.862 3.960 0.002 0.000 0.254 367 G HA3 -0.100 3.862 3.960 0.002 0.000 0.254 367 G C 0.502 175.441 174.900 0.066 0.000 0.982 367 G CA -0.049 45.100 45.100 0.081 0.000 0.632 367 G HN 1.067 nan 8.290 nan 0.000 0.529 368 G N -0.443 108.384 108.800 0.046 0.000 2.398 368 G HA2 0.549 4.510 3.960 0.002 0.000 0.246 368 G HA3 0.549 4.510 3.960 0.002 0.000 0.246 368 G C -0.095 174.821 174.900 0.025 0.000 1.289 368 G CA 0.524 45.642 45.100 0.029 0.000 0.869 368 G HN 1.041 nan 8.290 nan 0.000 0.543 369 V N 2.520 122.444 119.914 0.018 0.000 2.495 369 V HA 0.462 4.584 4.120 0.002 0.000 0.298 369 V C -0.003 176.087 176.094 -0.008 0.000 1.031 369 V CA -0.673 61.633 62.300 0.010 0.000 0.871 369 V CB 1.624 33.457 31.823 0.016 0.000 0.988 369 V HN 0.849 nan 8.190 nan 0.000 0.432 370 Q N 3.236 123.023 119.800 -0.022 0.000 2.310 370 Q HA 0.573 4.915 4.340 0.002 0.000 0.270 370 Q C -1.471 174.505 176.000 -0.041 0.000 1.025 370 Q CA -0.534 55.247 55.803 -0.037 0.000 0.772 370 Q CB 2.254 30.957 28.738 -0.058 0.000 1.253 370 Q HN 0.588 nan 8.270 nan 0.000 0.450 371 V N 6.175 126.063 119.914 -0.042 0.000 2.572 371 V HA 0.022 4.143 4.120 0.002 0.000 0.291 371 V C 1.015 177.056 176.094 -0.088 0.000 1.039 371 V CA 0.459 62.725 62.300 -0.055 0.000 1.055 371 V CB 0.915 32.706 31.823 -0.054 0.000 0.969 371 V HN 0.900 nan 8.190 nan 0.000 0.482 372 L N 3.321 124.483 121.223 -0.103 0.000 2.388 372 L HA 0.161 4.502 4.340 0.002 0.000 0.209 372 L C 1.213 177.995 176.870 -0.146 0.000 1.061 372 L CA 0.457 55.233 54.840 -0.107 0.000 0.834 372 L CB 0.220 42.229 42.059 -0.084 0.000 1.029 372 L HN 0.778 nan 8.230 nan 0.000 0.473 373 S N -1.263 114.306 115.700 -0.219 0.000 2.681 373 S HA 0.419 4.890 4.470 0.002 0.000 0.299 373 S C 0.419 174.738 174.600 -0.467 0.000 1.113 373 S CA -0.024 58.029 58.200 -0.245 0.000 1.013 373 S CB 1.876 64.895 63.200 -0.302 0.000 1.076 373 S HN 0.166 nan 8.310 nan 0.000 0.534 374 S N -0.855 114.622 115.700 -0.371 0.000 2.847 374 S HA 0.229 4.700 4.470 0.002 0.000 0.254 374 S C 0.664 175.053 174.600 -0.350 0.000 1.039 374 S CA -0.023 57.854 58.200 -0.537 0.000 1.113 374 S CB -0.757 62.244 63.200 -0.332 0.000 1.092 374 S HN 0.998 nan 8.310 nan 0.000 0.620 375 T N 0.324 114.795 114.554 -0.138 0.000 2.729 375 T HA 0.652 5.003 4.350 0.002 0.000 0.298 375 T C -0.274 174.313 174.700 -0.188 0.000 1.013 375 T CA -0.364 61.680 62.100 -0.093 0.000 0.957 375 T CB 0.013 68.968 68.868 0.144 0.000 1.130 375 T HN 0.126 nan 8.240 nan 0.000 0.526 376 F N 0.008 120.046 119.950 0.146 0.000 2.470 376 F HA 0.572 5.100 4.527 0.003 0.000 0.329 376 F C 0.777 176.620 175.800 0.072 0.000 1.072 376 F CA -1.442 56.612 58.000 0.090 0.000 0.989 376 F CB 0.899 39.929 39.000 0.050 0.000 1.193 376 F HN 0.521 nan 8.300 nan 0.000 0.481 377 L N 1.065 122.416 121.223 0.212 0.000 3.717 377 L HA -0.239 4.102 4.340 0.002 0.000 0.411 377 L C -1.045 175.894 176.870 0.114 0.000 1.233 377 L CA -0.017 54.895 54.840 0.120 0.000 0.917 377 L CB -1.799 40.322 42.059 0.103 0.000 1.902 377 L HN 0.594 nan 8.230 nan 0.000 0.894 378 D N 2.259 122.729 120.400 0.118 0.000 2.434 378 D HA 0.362 5.003 4.640 0.002 0.000 0.252 378 D C 0.619 176.984 176.300 0.108 0.000 1.185 378 D CA 0.744 54.846 54.000 0.171 0.000 0.886 378 D CB 0.695 41.537 40.800 0.069 0.000 1.148 378 D HN 0.386 nan 8.370 nan 0.000 0.483 379 E N -0.619 119.682 120.200 0.169 0.000 2.429 379 E HA 0.352 4.703 4.350 0.002 0.000 0.276 379 E C -0.639 176.043 176.600 0.137 0.000 0.953 379 E CA -1.089 55.368 56.400 0.095 0.000 0.787 379 E CB 1.647 31.360 29.700 0.023 0.000 1.307 379 E HN 0.382 nan 8.360 nan 0.000 0.458 380 T N -0.646 113.972 114.554 0.106 0.000 3.110 380 T HA -0.129 4.222 4.350 0.002 0.000 0.445 380 T C -2.430 172.394 174.700 0.207 0.000 0.772 380 T CA -0.246 61.942 62.100 0.147 0.000 2.271 380 T CB -1.732 67.206 68.868 0.118 0.000 1.657 380 T HN 0.225 nan 8.240 nan 0.000 0.594 381 P HA 0.604 nan 4.420 nan 0.000 0.282 381 P C -0.454 176.988 177.300 0.237 0.000 1.249 381 P CA -0.386 62.852 63.100 0.230 0.000 0.806 381 P CB 1.876 33.658 31.700 0.137 0.000 0.984 382 S N 2.271 118.151 115.700 0.300 0.000 2.571 382 S HA 0.495 4.966 4.470 0.002 0.000 0.284 382 S C -0.686 174.113 174.600 0.333 0.000 1.128 382 S CA -0.750 57.638 58.200 0.312 0.000 0.970 382 S CB 0.308 63.740 63.200 0.386 0.000 1.039 382 S HN 0.270 nan 8.310 nan 0.000 0.485 383 L N 3.818 125.131 121.223 0.150 0.000 2.350 383 L HA 0.585 4.926 4.340 0.002 0.000 0.275 383 L C 0.941 177.567 176.870 -0.408 0.000 1.099 383 L CA -0.658 54.144 54.840 -0.062 0.000 0.808 383 L CB 1.128 43.113 42.059 -0.123 0.000 1.149 383 L HN 0.839 nan 8.230 nan 0.000 0.442 384 A N 5.278 127.451 122.820 -1.078 0.000 2.466 384 A HA 0.217 4.538 4.320 0.002 0.000 0.238 384 A C -1.440 175.561 177.584 -0.973 0.000 1.074 384 A CA -0.868 50.028 52.037 -1.903 0.000 0.774 384 A CB -0.267 17.571 19.000 -1.937 0.000 1.015 384 A HN 0.664 nan 8.150 nan 0.000 0.498 385 P HA -0.121 nan 4.420 nan 0.000 0.226 385 P C 0.375 177.286 177.300 -0.648 0.000 1.153 385 P CA 1.290 63.876 63.100 -0.856 0.000 0.777 385 P CB -0.084 30.811 31.700 -1.342 0.000 0.794 386 N N -1.007 117.409 118.700 -0.473 0.000 2.270 386 N HA 0.106 4.847 4.740 0.002 0.000 0.198 386 N C 1.294 176.747 175.510 -0.095 0.000 1.117 386 N CA 0.350 53.325 53.050 -0.125 0.000 0.845 386 N CB -0.987 37.495 38.487 -0.008 0.000 0.980 386 N HN 0.122 nan 8.380 nan 0.000 0.486 387 G N 0.041 108.728 108.800 -0.189 0.000 2.155 387 G HA2 -0.363 3.598 3.960 0.002 0.000 0.257 387 G HA3 -0.363 3.598 3.960 0.002 0.000 0.257 387 G C 0.885 175.844 174.900 0.098 0.000 0.983 387 G CA 1.120 46.230 45.100 0.018 0.000 0.676 387 G HN 0.667 nan 8.290 nan 0.000 0.528 388 T N -2.959 111.552 114.554 -0.072 0.000 3.067 388 T HA 0.622 4.973 4.350 0.002 0.000 0.257 388 T C 0.893 175.582 174.700 -0.018 0.000 1.105 388 T CA 1.076 63.167 62.100 -0.015 0.000 1.104 388 T CB 0.246 69.116 68.868 0.004 0.000 0.925 388 T HN 0.461 nan 8.240 nan 0.000 0.498 389 M N 0.783 120.309 119.600 -0.124 0.000 2.531 389 M HA 0.605 5.086 4.480 0.002 0.000 0.286 389 M C -1.881 174.435 176.300 0.027 0.000 1.232 389 M CA -0.998 54.309 55.300 0.011 0.000 0.877 389 M CB 3.320 35.968 32.600 0.081 0.000 1.726 389 M HN -0.218 nan 8.290 nan 0.000 0.463 390 V N 2.188 122.273 119.914 0.284 0.000 2.656 390 V HA 0.595 4.717 4.120 0.002 0.000 0.307 390 V C -0.959 175.485 176.094 0.584 0.000 1.051 390 V CA -0.738 61.791 62.300 0.382 0.000 0.893 390 V CB 2.339 34.323 31.823 0.269 0.000 0.999 390 V HN 0.794 nan 8.190 nan 0.000 0.426 391 I N 5.189 126.136 120.570 0.629 0.000 2.493 391 I HA 0.780 4.952 4.170 0.002 0.000 0.298 391 I C -1.030 175.326 176.117 0.399 0.000 0.998 391 I CA -0.408 61.142 61.300 0.417 0.000 1.137 391 I CB 1.451 39.575 38.000 0.206 0.000 1.310 391 I HN 0.855 nan 8.210 nan 0.000 0.445 392 Y N 3.366 123.737 120.300 0.118 0.000 2.725 392 Y HA 0.606 5.157 4.550 0.001 0.000 0.333 392 Y C -1.348 174.571 175.900 0.032 0.000 1.242 392 Y CA -1.133 57.017 58.100 0.084 0.000 1.059 392 Y CB 0.920 39.432 38.460 0.087 0.000 1.306 392 Y HN 0.411 nan 8.280 nan 0.000 0.454 393 S N 1.343 117.093 115.700 0.083 0.000 2.509 393 S HA 0.862 5.333 4.470 0.002 0.000 0.297 393 S C -0.681 173.952 174.600 0.055 0.000 1.118 393 S CA 0.372 58.545 58.200 -0.045 0.000 1.074 393 S CB 0.854 64.031 63.200 -0.039 0.000 1.038 393 S HN 1.427 nan 8.310 nan 0.000 0.498 394 S N 1.772 117.454 115.700 -0.030 0.000 2.790 394 S HA 0.433 4.905 4.470 0.002 0.000 0.292 394 S C 0.712 175.335 174.600 0.038 0.000 1.197 394 S CA 0.067 58.309 58.200 0.070 0.000 0.851 394 S CB 0.558 63.825 63.200 0.111 0.000 1.217 394 S HN 1.148 nan 8.310 nan 0.000 0.526 395 S N -0.178 115.580 115.700 0.095 0.000 2.561 395 S HA 0.055 4.527 4.470 0.002 0.000 0.225 395 S C 0.483 175.106 174.600 0.039 0.000 0.977 395 S CA 0.019 58.262 58.200 0.071 0.000 0.926 395 S CB -0.571 62.701 63.200 0.119 0.000 0.769 395 S HN 0.624 nan 8.310 nan 0.000 0.533 396 Q N 1.442 121.259 119.800 0.028 0.000 2.283 396 Q HA 0.220 4.562 4.340 0.002 0.000 0.301 396 Q C 1.270 177.250 176.000 -0.035 0.000 1.063 396 Q CA 1.276 57.075 55.803 -0.006 0.000 0.952 396 Q CB 0.040 28.752 28.738 -0.043 0.000 1.166 396 Q HN 0.693 nan 8.270 nan 0.000 0.381 397 G N 3.741 112.522 108.800 -0.032 0.000 2.258 397 G HA2 -0.368 3.593 3.960 0.002 0.000 0.274 397 G HA3 -0.368 3.593 3.960 0.002 0.000 0.274 397 G C 0.529 175.405 174.900 -0.040 0.000 1.021 397 G CA 0.650 45.725 45.100 -0.043 0.000 0.798 397 G HN 0.791 nan 8.290 nan 0.000 0.507 398 M N -2.634 116.949 119.600 -0.028 0.000 2.503 398 M HA -0.238 4.243 4.480 0.002 0.000 0.199 398 M C 1.697 177.978 176.300 -0.032 0.000 0.466 398 M CA 1.584 56.868 55.300 -0.027 0.000 0.510 398 M CB -1.312 31.270 32.600 -0.030 0.000 1.858 398 M HN 2.174 nan 8.290 nan 0.000 0.799 399 G N -0.820 107.957 108.800 -0.039 0.000 2.141 399 G HA2 -0.279 3.682 3.960 0.002 0.000 0.242 399 G HA3 -0.279 3.682 3.960 0.002 0.000 0.242 399 G C 0.452 175.312 174.900 -0.067 0.000 0.982 399 G CA 0.789 45.858 45.100 -0.051 0.000 0.662 399 G HN 1.051 nan 8.290 nan 0.000 0.527 400 S N -1.427 114.230 115.700 -0.073 0.000 2.556 400 S HA 0.612 5.083 4.470 0.002 0.000 0.216 400 S C 0.554 175.080 174.600 -0.123 0.000 0.970 400 S CA 0.488 58.637 58.200 -0.086 0.000 0.912 400 S CB 0.921 64.079 63.200 -0.072 0.000 0.790 400 S HN 0.898 nan 8.310 nan 0.000 0.504 401 V N 1.684 121.517 119.914 -0.134 0.000 2.823 401 V HA 0.513 4.635 4.120 0.002 0.000 0.312 401 V C -0.409 175.560 176.094 -0.208 0.000 1.072 401 V CA -0.954 61.243 62.300 -0.170 0.000 0.937 401 V CB 1.960 33.701 31.823 -0.137 0.000 1.013 401 V HN 0.383 nan 8.190 nan 0.000 0.430 402 L N 3.355 124.424 121.223 -0.257 0.000 2.352 402 L HA 0.605 4.946 4.340 0.002 0.000 0.269 402 L C -0.037 176.654 176.870 -0.298 0.000 1.034 402 L CA -0.544 54.126 54.840 -0.283 0.000 0.806 402 L CB 1.325 43.208 42.059 -0.294 0.000 1.244 402 L HN 0.623 nan 8.230 nan 0.000 0.447 403 N N 1.655 120.090 118.700 -0.442 0.000 2.384 403 N HA 0.587 5.328 4.740 0.002 0.000 0.301 403 N C -1.396 173.943 175.510 -0.284 0.000 1.133 403 N CA -0.600 52.164 53.050 -0.478 0.000 0.853 403 N CB 2.878 40.780 38.487 -0.975 0.000 1.241 403 N HN 0.179 nan 8.380 nan 0.000 0.502 404 L N 1.269 122.472 121.223 -0.034 0.000 2.362 404 L HA 0.574 4.916 4.340 0.002 0.000 0.271 404 L C -0.910 176.122 176.870 0.269 0.000 1.002 404 L CA -0.860 54.104 54.840 0.205 0.000 0.818 404 L CB 1.869 44.086 42.059 0.263 0.000 1.298 404 L HN 0.395 nan 8.230 nan 0.000 0.420 405 V N 0.535 120.664 119.914 0.359 0.000 2.808 405 V HA 0.751 4.872 4.120 0.002 0.000 0.308 405 V C -0.213 176.034 176.094 0.255 0.000 1.099 405 V CA -0.661 61.801 62.300 0.270 0.000 0.920 405 V CB 1.420 33.376 31.823 0.221 0.000 1.014 405 V HN 0.823 nan 8.190 nan 0.000 0.425 406 S N 1.334 117.178 115.700 0.241 0.000 2.576 406 S HA 0.205 4.677 4.470 0.002 0.000 0.276 406 S C 1.050 175.712 174.600 0.103 0.000 1.339 406 S CA 0.496 58.815 58.200 0.198 0.000 1.039 406 S CB 1.267 64.604 63.200 0.228 0.000 0.902 406 S HN 1.234 nan 8.310 nan 0.000 0.516 407 T N 0.427 115.015 114.554 0.056 0.000 3.072 407 T HA -0.070 4.281 4.350 0.002 0.000 0.266 407 T C 0.845 175.491 174.700 -0.091 0.000 1.127 407 T CA 1.349 63.429 62.100 -0.034 0.000 1.107 407 T CB -0.861 67.967 68.868 -0.068 0.000 0.910 407 T HN 0.839 nan 8.240 nan 0.000 0.513 408 D N -0.681 119.700 120.400 -0.032 0.000 2.339 408 D HA 0.244 4.885 4.640 0.002 0.000 0.217 408 D C 1.559 177.851 176.300 -0.014 0.000 1.050 408 D CA 0.701 54.676 54.000 -0.040 0.000 0.856 408 D CB -0.752 40.037 40.800 -0.020 0.000 0.922 408 D HN 0.381 nan 8.370 nan 0.000 0.518 409 G N 0.775 109.580 108.800 0.009 0.000 2.189 409 G HA2 -0.431 3.530 3.960 0.002 0.000 0.267 409 G HA3 -0.431 3.530 3.960 0.002 0.000 0.267 409 G C 1.252 176.176 174.900 0.039 0.000 0.975 409 G CA 0.441 45.547 45.100 0.010 0.000 0.644 409 G HN 0.434 nan 8.290 nan 0.000 0.537 410 R N -1.391 119.159 120.500 0.084 0.000 2.161 410 R HA 0.379 4.720 4.340 0.002 0.000 0.213 410 R C 0.744 177.175 176.300 0.218 0.000 1.055 410 R CA 0.793 56.966 56.100 0.122 0.000 0.996 410 R CB 0.231 30.605 30.300 0.124 0.000 0.901 410 R HN 0.422 nan 8.270 nan 0.000 0.456 411 F N 0.786 120.777 119.950 0.069 0.000 2.551 411 F HA 0.424 4.953 4.527 0.002 0.000 0.316 411 F C -1.204 174.656 175.800 0.100 0.000 1.089 411 F CA -0.926 57.127 58.000 0.088 0.000 0.915 411 F CB 1.577 40.647 39.000 0.116 0.000 1.186 411 F HN -0.380 nan 8.300 nan 0.000 0.456 412 K N 4.411 124.339 120.400 -0.786 0.000 2.468 412 K HA 0.877 5.198 4.320 0.002 0.000 0.252 412 K C -1.621 174.544 176.600 -0.726 0.000 0.932 412 K CA -0.996 55.005 56.287 -0.476 0.000 0.794 412 K CB 2.258 34.623 32.500 -0.226 0.000 1.241 412 K HN 0.677 nan 8.250 nan 0.000 0.428 413 A N 2.143 124.779 122.820 -0.307 0.000 2.606 413 A HA 0.598 4.919 4.320 0.002 0.000 0.293 413 A C -1.310 176.224 177.584 -0.082 0.000 1.082 413 A CA -0.876 51.058 52.037 -0.173 0.000 0.685 413 A CB 1.381 20.405 19.000 0.040 0.000 1.284 413 A HN 0.660 nan 8.150 nan 0.000 0.408 414 R N 0.781 121.237 120.500 -0.073 0.000 2.404 414 R HA 0.542 4.883 4.340 0.002 0.000 0.291 414 R C -0.456 175.799 176.300 -0.075 0.000 1.025 414 R CA -0.476 55.569 56.100 -0.091 0.000 0.991 414 R CB 0.809 31.061 30.300 -0.081 0.000 1.053 414 R HN 0.647 nan 8.270 nan 0.000 0.479 415 L N 3.145 124.295 121.223 -0.121 0.000 2.468 415 L HA 0.338 4.679 4.340 0.002 0.000 0.254 415 L C -1.861 174.917 176.870 -0.154 0.000 1.171 415 L CA -2.095 52.662 54.840 -0.139 0.000 0.809 415 L CB 0.391 42.329 42.059 -0.202 0.000 1.155 415 L HN 0.284 nan 8.230 nan 0.000 0.473 416 P HA 0.028 nan 4.420 nan 0.000 0.264 416 P C -0.630 176.555 177.300 -0.192 0.000 1.193 416 P CA -0.116 62.864 63.100 -0.201 0.000 0.763 416 P CB 0.464 31.980 31.700 -0.307 0.000 0.810 417 A N 3.412 126.141 122.820 -0.151 0.000 2.531 417 A HA 0.366 4.687 4.320 0.002 0.000 0.236 417 A C 0.924 178.427 177.584 -0.136 0.000 1.062 417 A CA 0.399 52.354 52.037 -0.136 0.000 0.760 417 A CB -0.510 18.430 19.000 -0.101 0.000 0.995 417 A HN 0.624 nan 8.150 nan 0.000 0.501 418 T N -0.929 113.547 114.554 -0.130 0.000 2.910 418 T HA 0.492 4.843 4.350 0.002 0.000 0.279 418 T C 0.106 174.766 174.700 -0.067 0.000 0.989 418 T CA -0.005 62.038 62.100 -0.095 0.000 0.968 418 T CB 1.097 69.913 68.868 -0.086 0.000 1.135 418 T HN 0.616 nan 8.240 nan 0.000 0.562 419 D N -1.126 119.247 120.400 -0.045 0.000 2.690 419 D HA 0.439 5.080 4.640 0.002 0.000 0.236 419 D C 0.664 176.940 176.300 -0.039 0.000 1.218 419 D CA -0.495 53.480 54.000 -0.041 0.000 0.829 419 D CB -0.436 40.344 40.800 -0.033 0.000 1.009 419 D HN 0.933 nan 8.370 nan 0.000 0.482 420 G N -0.812 107.963 108.800 -0.041 0.000 2.428 420 G HA2 0.309 4.270 3.960 0.002 0.000 0.305 420 G HA3 0.309 4.270 3.960 0.002 0.000 0.305 420 G C -1.721 173.156 174.900 -0.039 0.000 1.260 420 G CA -0.911 44.165 45.100 -0.041 0.000 0.853 420 G HN 0.145 nan 8.290 nan 0.000 0.480 421 Q N -0.050 119.733 119.800 -0.029 0.000 2.274 421 Q HA 0.586 4.927 4.340 0.002 0.000 0.256 421 Q C -0.506 175.497 176.000 0.005 0.000 0.927 421 Q CA -0.275 55.517 55.803 -0.019 0.000 0.939 421 Q CB 1.539 30.272 28.738 -0.007 0.000 1.201 421 Q HN 0.480 nan 8.270 nan 0.000 0.426 422 V N 4.380 124.280 119.914 -0.023 0.000 2.513 422 V HA 0.631 4.752 4.120 0.002 0.000 0.299 422 V C -0.248 175.837 176.094 -0.015 0.000 1.035 422 V CA -0.723 61.573 62.300 -0.006 0.000 0.889 422 V CB 1.625 33.370 31.823 -0.131 0.000 0.988 422 V HN 0.760 nan 8.190 nan 0.000 0.440 423 K N 2.362 122.798 120.400 0.059 0.000 2.522 423 K HA 0.667 4.988 4.320 0.002 0.000 0.275 423 K C -0.953 175.720 176.600 0.121 0.000 1.006 423 K CA -1.102 55.139 56.287 -0.076 0.000 0.890 423 K CB 2.097 34.408 32.500 -0.315 0.000 1.475 423 K HN 0.403 nan 8.250 nan 0.000 0.441 424 F N -0.147 119.882 119.950 0.132 0.000 2.983 424 F HA -0.170 4.358 4.527 0.001 0.000 0.288 424 F C -2.002 173.904 175.800 0.176 0.000 0.980 424 F CA -0.468 57.621 58.000 0.149 0.000 0.965 424 F CB -1.490 37.593 39.000 0.138 0.000 0.967 424 F HN 0.282 nan 8.300 nan 0.000 0.800 425 P HA 0.425 nan 4.420 nan 0.000 0.271 425 P C -0.472 177.028 177.300 0.333 0.000 1.216 425 P CA 0.163 63.438 63.100 0.292 0.000 0.776 425 P CB 1.688 33.496 31.700 0.179 0.000 0.881 426 A N 3.869 126.917 122.820 0.379 0.000 2.375 426 A HA 0.411 4.732 4.320 0.002 0.000 0.295 426 A C -1.290 176.661 177.584 0.611 0.000 1.066 426 A CA -0.619 51.706 52.037 0.479 0.000 0.722 426 A CB 0.893 20.164 19.000 0.451 0.000 1.206 426 A HN 0.538 nan 8.150 nan 0.000 0.435 427 W N 4.124 125.605 121.300 0.301 0.000 2.322 427 W HA 0.425 5.089 4.660 0.007 0.000 0.307 427 W C 0.694 177.102 176.519 -0.185 0.000 1.220 427 W CA -0.207 57.200 57.345 0.103 0.000 1.210 427 W CB 1.631 31.111 29.460 0.034 0.000 1.223 427 W HN 0.896 nan 8.180 nan 0.000 0.511 428 S N 7.513 123.010 115.700 -0.338 0.000 2.580 428 S HA 0.270 4.741 4.470 0.002 0.000 0.266 428 S C -1.946 172.402 174.600 -0.419 0.000 1.354 428 S CA -0.881 56.615 58.200 -1.173 0.000 1.008 428 S CB 0.972 63.213 63.200 -1.598 0.000 0.898 428 S HN 0.389 nan 8.310 nan 0.000 0.555 429 P HA 0.155 nan 4.420 nan 0.000 0.277 429 P C -0.412 176.734 177.300 -0.256 0.000 1.276 429 P CA -0.552 62.383 63.100 -0.275 0.000 0.788 429 P CB 0.129 31.754 31.700 -0.126 0.000 1.114 430 Y N -0.909 119.321 120.300 -0.117 0.000 2.788 430 Y HA 0.046 4.598 4.550 0.003 0.000 0.341 430 Y C 1.253 177.110 175.900 -0.072 0.000 1.258 430 Y CA 0.319 58.362 58.100 -0.095 0.000 1.503 430 Y CB -0.138 38.274 38.460 -0.080 0.000 1.325 430 Y HN 0.074 nan 8.280 nan 0.000 0.614 431 L N 0.000 121.304 121.223 0.134 0.000 2.949 431 L HA 0.000 4.341 4.340 0.002 0.000 0.249 431 L CA 0.000 54.889 54.840 0.082 0.000 0.813 431 L CB 0.000 42.103 42.059 0.074 0.000 0.961 431 L HN 0.000 nan 8.230 nan 0.000 0.502