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_A DATA FIRST_RESID 35 DATA SEQUENCE GRPIGVVPFQ WXXXXXAPED IGGIVAADLR NSGKFNPLDR ARLPQQPGSA DATA SEQUENCE QEVQPAAWSA LGIDAVVVGQ VTPNPDGSYN VAYQLVDTGG APGTVLAQNS DATA SEQUENCE YKVNKQWLRY AGHTASDEVF EKLTGIKGAF RTRIAYVVQT NGGQFPYELR DATA SEQUENCE VSDYDGYNQF VVHRSPQPLM SPAWSPDGSK LAYVTFESGR SALVIQTLAN DATA SEQUENCE GAVRQVASFP RHNGAPAFSP DGSKLAFALS KTGSLNLYVM DLASGQIRQV DATA SEQUENCE TDGRSNNTEP TWFPDSQNLA FTSDQAGRPQ VYKVNINGGA PQRITWEGSQ DATA SEQUENCE NQDADVSSDG KFMVMVSSNG GQQHIAKQDL ATGGVQVLSS TFLDETPSLA DATA SEQUENCE PNGTMVIYSS SQGMGSVLNL VSTDGRFKAR LPATDGQVKF PAWSPYL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 35 G C 0.000 174.867 174.900 -0.055 0.000 0.946 35 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 36 R N 0.918 121.321 120.500 -0.162 0.000 2.351 36 R HA 0.375 4.715 4.340 0.001 0.000 0.318 36 R C -2.223 174.135 176.300 0.096 0.000 1.055 36 R CA -0.927 55.108 56.100 -0.108 0.000 0.968 36 R CB 0.273 30.368 30.300 -0.343 0.000 0.974 36 R HN 0.167 nan 8.270 nan 0.000 0.439 37 P HA 0.058 nan 4.420 nan 0.000 0.268 37 P C -0.788 176.634 177.300 0.204 0.000 1.205 37 P CA 0.147 63.338 63.100 0.151 0.000 0.771 37 P CB 0.669 32.439 31.700 0.118 0.000 0.858 38 I N 1.038 121.725 120.570 0.195 0.000 2.841 38 I HA 0.606 4.777 4.170 0.001 0.000 0.298 38 I C -0.678 175.492 176.117 0.087 0.000 1.304 38 I CA -0.858 60.519 61.300 0.127 0.000 1.019 38 I CB 2.137 40.190 38.000 0.089 0.000 1.282 38 I HN 0.402 nan 8.210 nan 0.000 0.432 39 G N 5.805 114.590 108.800 -0.026 0.000 2.335 39 G HA2 0.571 4.531 3.960 0.001 0.000 0.314 39 G HA3 0.571 4.531 3.960 0.001 0.000 0.314 39 G C -1.305 173.504 174.900 -0.152 0.000 1.129 39 G CA -0.310 44.748 45.100 -0.071 0.000 0.912 39 G HN 0.374 nan 8.290 nan 0.000 0.443 40 V N 3.761 123.670 119.914 -0.008 0.000 2.349 40 V HA 0.263 4.384 4.120 0.001 0.000 0.284 40 V C 0.019 176.167 176.094 0.090 0.000 1.014 40 V CA -0.709 61.593 62.300 0.004 0.000 0.826 40 V CB 1.359 33.172 31.823 -0.016 0.000 1.009 40 V HN 0.542 nan 8.190 nan 0.000 0.431 41 V N 7.011 126.990 119.914 0.109 0.000 2.509 41 V HA 0.340 4.461 4.120 0.001 0.000 0.284 41 V C -2.105 174.132 176.094 0.238 0.000 1.047 41 V CA -2.135 60.267 62.300 0.169 0.000 0.952 41 V CB 1.565 33.465 31.823 0.130 0.000 0.988 41 V HN 0.674 nan 8.190 nan 0.000 0.469 42 P HA -0.030 nan 4.420 nan 0.000 0.261 42 P C -0.460 177.047 177.300 0.345 0.000 1.173 42 P CA 0.264 63.498 63.100 0.222 0.000 0.760 42 P CB 0.069 31.858 31.700 0.148 0.000 0.783 43 F N 1.691 121.666 119.950 0.041 0.000 2.506 43 F HA 0.105 4.632 4.527 0.001 0.000 0.351 43 F C 1.525 177.391 175.800 0.109 0.000 1.136 43 F CA -0.131 57.907 58.000 0.063 0.000 1.298 43 F CB -0.044 38.988 39.000 0.054 0.000 1.145 43 F HN 0.302 nan 8.300 nan 0.000 0.593 44 Q N 4.483 124.403 119.800 0.200 0.000 2.271 44 Q HA 0.026 4.366 4.340 0.001 0.000 0.273 44 Q C -0.416 175.757 176.000 0.289 0.000 1.051 44 Q CA 0.036 55.943 55.803 0.173 0.000 0.901 44 Q CB 0.604 29.379 28.738 0.061 0.000 1.174 44 Q HN 0.769 nan 8.270 nan 0.000 0.385 52 P HA 0.008 nan 4.420 nan 0.000 0.219 52 P C 0.267 177.330 177.300 -0.396 0.000 1.146 52 P CA 1.453 64.250 63.100 -0.505 0.000 0.808 52 P CB 0.441 31.748 31.700 -0.656 0.000 0.779 53 E N -1.295 118.647 120.200 -0.431 0.000 2.388 53 E HA 0.224 4.574 4.350 0.001 0.000 0.280 53 E C -1.762 174.651 176.600 -0.312 0.000 1.019 53 E CA -0.617 55.589 56.400 -0.323 0.000 0.806 53 E CB 1.034 30.551 29.700 -0.305 0.000 1.246 53 E HN -0.301 nan 8.360 nan 0.000 0.443 54 D N 4.532 124.775 120.400 -0.261 0.000 2.483 54 D HA 0.144 4.785 4.640 0.001 0.000 0.220 54 D C 1.017 177.129 176.300 -0.313 0.000 1.173 54 D CA -0.085 53.774 54.000 -0.235 0.000 0.964 54 D CB 0.215 40.913 40.800 -0.170 0.000 1.046 54 D HN 0.432 nan 8.370 nan 0.000 0.517 55 I N 2.255 122.579 120.570 -0.409 0.000 2.179 55 I HA -0.135 4.036 4.170 0.001 0.000 0.242 55 I C 2.333 177.998 176.117 -0.753 0.000 1.088 55 I CA 0.992 61.910 61.300 -0.637 0.000 1.357 55 I CB -1.294 36.191 38.000 -0.858 0.000 1.051 55 I HN 0.419 nan 8.210 nan 0.000 0.409 56 G N 0.939 109.304 108.800 -0.725 0.000 2.440 56 G HA2 -0.217 3.744 3.960 0.001 0.000 0.218 56 G HA3 -0.217 3.744 3.960 0.001 0.000 0.218 56 G C 1.756 176.514 174.900 -0.236 0.000 1.154 56 G CA 0.969 45.850 45.100 -0.366 0.000 0.767 56 G HN 0.486 nan 8.290 nan 0.000 0.552 57 G N 1.008 109.682 108.800 -0.210 0.000 2.440 57 G HA2 -0.190 3.770 3.960 0.001 0.000 0.218 57 G HA3 -0.190 3.770 3.960 0.001 0.000 0.218 57 G C 1.773 176.553 174.900 -0.201 0.000 1.154 57 G CA 0.894 45.897 45.100 -0.162 0.000 0.767 57 G HN 0.463 nan 8.290 nan 0.000 0.552 58 I N 0.266 120.668 120.570 -0.281 0.000 2.202 58 I HA -0.154 4.017 4.170 0.001 0.000 0.242 58 I C 2.793 178.739 176.117 -0.285 0.000 1.091 58 I CA 0.502 61.619 61.300 -0.304 0.000 1.368 58 I CB -0.381 37.365 38.000 -0.424 0.000 1.058 58 I HN 0.025 nan 8.210 nan 0.000 0.410 59 V N 1.251 120.975 119.914 -0.318 0.000 2.287 59 V HA -0.344 3.777 4.120 0.001 0.000 0.248 59 V C 2.769 178.700 176.094 -0.271 0.000 1.053 59 V CA 2.158 64.276 62.300 -0.303 0.000 1.027 59 V CB -1.143 30.526 31.823 -0.257 0.000 0.646 59 V HN 0.516 nan 8.190 nan 0.000 0.447 60 A N -0.037 122.663 122.820 -0.199 0.000 1.883 60 A HA -0.161 4.159 4.320 0.001 0.000 0.217 60 A C 2.441 179.930 177.584 -0.159 0.000 1.186 60 A CA 2.351 54.299 52.037 -0.148 0.000 0.624 60 A CB -0.901 18.046 19.000 -0.088 0.000 0.822 60 A HN 0.601 nan 8.150 nan 0.000 0.444 61 A N -0.088 122.641 122.820 -0.151 0.000 1.902 61 A HA -0.192 4.129 4.320 0.001 0.000 0.217 61 A C 1.804 179.308 177.584 -0.134 0.000 1.181 61 A CA 1.965 53.934 52.037 -0.113 0.000 0.623 61 A CB -0.643 18.318 19.000 -0.065 0.000 0.818 61 A HN 0.478 nan 8.150 nan 0.000 0.443 62 D N 0.241 120.488 120.400 -0.255 0.000 2.087 62 D HA -0.141 4.499 4.640 0.001 0.000 0.192 62 D C 1.991 177.957 176.300 -0.558 0.000 0.993 62 D CA 1.306 54.953 54.000 -0.588 0.000 0.828 62 D CB -0.514 39.548 40.800 -1.229 0.000 0.968 62 D HN 0.437 nan 8.370 nan 0.000 0.448 63 L N 0.317 121.288 121.223 -0.419 0.000 2.079 63 L HA -0.176 4.165 4.340 0.001 0.000 0.210 63 L C 2.636 179.580 176.870 0.122 0.000 1.081 63 L CA 1.089 55.906 54.840 -0.039 0.000 0.752 63 L CB -0.377 41.566 42.059 -0.193 0.000 0.896 63 L HN 0.009 nan 8.230 nan 0.000 0.433 64 R N 0.431 120.878 120.500 -0.087 0.000 2.073 64 R HA -0.156 4.184 4.340 0.001 0.000 0.234 64 R C 2.151 178.173 176.300 -0.465 0.000 1.134 64 R CA 1.640 57.559 56.100 -0.302 0.000 0.952 64 R CB -0.106 29.927 30.300 -0.445 0.000 0.850 64 R HN 0.342 nan 8.270 nan 0.000 0.433 65 N N 0.440 119.024 118.700 -0.193 0.000 2.205 65 N HA -0.169 4.572 4.740 0.001 0.000 0.186 65 N C 1.727 177.431 175.510 0.323 0.000 1.015 65 N CA 1.818 54.979 53.050 0.184 0.000 0.862 65 N CB -0.339 38.416 38.487 0.446 0.000 0.986 65 N HN 0.395 nan 8.380 nan 0.000 0.429 66 S N -0.884 115.004 115.700 0.314 0.000 2.474 66 S HA 0.058 4.528 4.470 0.001 0.000 0.235 66 S C 1.667 176.433 174.600 0.277 0.000 0.997 66 S CA 1.117 59.508 58.200 0.318 0.000 0.949 66 S CB -0.274 63.205 63.200 0.465 0.000 0.766 66 S HN 0.476 nan 8.310 nan 0.000 0.517 67 G N 1.520 110.460 108.800 0.233 0.000 2.212 67 G HA2 -0.298 3.663 3.960 0.001 0.000 0.266 67 G HA3 -0.298 3.663 3.960 0.001 0.000 0.266 67 G C 0.988 175.955 174.900 0.112 0.000 0.978 67 G CA 0.584 45.796 45.100 0.187 0.000 0.632 67 G HN 0.491 nan 8.290 nan 0.000 0.537 68 K N -0.717 119.775 120.400 0.152 0.000 2.305 68 K HA 0.298 4.619 4.320 0.001 0.000 0.199 68 K C 0.468 176.806 176.600 -0.437 0.000 1.047 68 K CA 0.637 56.851 56.287 -0.122 0.000 0.976 68 K CB 0.129 32.566 32.500 -0.105 0.000 0.765 68 K HN 0.446 nan 8.250 nan 0.000 0.474 69 F N 0.001 120.004 119.950 0.089 0.000 2.593 69 F HA 0.302 4.830 4.527 0.001 0.000 0.320 69 F C 0.237 176.042 175.800 0.008 0.000 1.060 69 F CA -1.337 56.691 58.000 0.047 0.000 0.940 69 F CB 1.239 40.274 39.000 0.059 0.000 1.268 69 F HN -0.239 nan 8.300 nan 0.000 0.475 70 N N 2.565 121.396 118.700 0.218 0.000 2.851 70 N HA 0.407 5.148 4.740 0.001 0.000 0.248 70 N C -3.071 172.519 175.510 0.133 0.000 1.221 70 N CA -2.405 50.720 53.050 0.126 0.000 0.847 70 N CB 0.772 39.314 38.487 0.093 0.000 1.150 70 N HN 0.035 nan 8.380 nan 0.000 0.507 71 P HA 0.025 nan 4.420 nan 0.000 0.268 71 P C -0.182 177.171 177.300 0.088 0.000 1.204 71 P CA -0.481 62.666 63.100 0.078 0.000 0.768 71 P CB 0.568 32.278 31.700 0.017 0.000 0.842 72 L N 3.777 125.075 121.223 0.125 0.000 2.513 72 L HA 0.055 4.396 4.340 0.001 0.000 0.272 72 L C 0.664 177.596 176.870 0.103 0.000 1.187 72 L CA 0.327 55.246 54.840 0.131 0.000 0.895 72 L CB -0.610 41.570 42.059 0.201 0.000 1.147 72 L HN 0.391 nan 8.230 nan 0.000 0.483 73 D N 4.044 124.490 120.400 0.077 0.000 2.571 73 D HA -0.130 4.511 4.640 0.001 0.000 0.231 73 D C 1.132 177.471 176.300 0.065 0.000 1.133 73 D CA 0.280 54.316 54.000 0.061 0.000 0.862 73 D CB 0.705 41.535 40.800 0.051 0.000 1.179 73 D HN 0.685 nan 8.370 nan 0.000 0.474 74 R N 3.022 123.557 120.500 0.058 0.000 2.105 74 R HA -0.181 4.160 4.340 0.001 0.000 0.239 74 R C 1.971 178.301 176.300 0.050 0.000 1.135 74 R CA 1.641 57.779 56.100 0.063 0.000 0.967 74 R CB -0.215 30.116 30.300 0.051 0.000 0.861 74 R HN 0.553 nan 8.270 nan 0.000 0.442 75 A N 0.696 123.538 122.820 0.037 0.000 2.019 75 A HA -0.112 4.209 4.320 0.001 0.000 0.219 75 A C 1.849 179.440 177.584 0.013 0.000 1.164 75 A CA 1.114 53.166 52.037 0.024 0.000 0.644 75 A CB -0.248 18.765 19.000 0.021 0.000 0.805 75 A HN 0.324 nan 8.150 nan 0.000 0.449 76 R N -0.605 119.904 120.500 0.014 0.000 2.317 76 R HA 0.251 4.592 4.340 0.001 0.000 0.208 76 R C -0.373 175.900 176.300 -0.046 0.000 0.914 76 R CA -0.288 55.806 56.100 -0.009 0.000 1.060 76 R CB -0.208 30.094 30.300 0.003 0.000 1.015 76 R HN 0.414 nan 8.270 nan 0.000 0.498 77 L N 3.303 124.513 121.223 -0.022 0.000 2.540 77 L HA 0.029 4.369 4.340 0.001 0.000 0.276 77 L C -0.926 175.830 176.870 -0.190 0.000 1.212 77 L CA -0.909 53.883 54.840 -0.079 0.000 0.893 77 L CB 0.262 42.367 42.059 0.076 0.000 1.138 77 L HN -0.063 nan 8.230 nan 0.000 0.491 78 P HA -0.060 nan 4.420 nan 0.000 0.231 78 P C -0.390 176.762 177.300 -0.246 0.000 1.168 78 P CA 0.760 63.632 63.100 -0.380 0.000 0.779 78 P CB 0.522 31.851 31.700 -0.619 0.000 0.844 79 Q N -2.129 117.566 119.800 -0.174 0.000 2.702 79 Q HA 0.397 4.738 4.340 0.001 0.000 0.289 79 Q C -1.137 174.954 176.000 0.153 0.000 0.923 79 Q CA -0.889 54.920 55.803 0.010 0.000 0.787 79 Q CB 0.671 29.436 28.738 0.046 0.000 1.476 79 Q HN -0.227 nan 8.270 nan 0.000 0.402 80 Q N 1.245 121.129 119.800 0.140 0.000 2.851 80 Q HA 0.349 4.690 4.340 0.001 0.000 0.331 80 Q C -2.275 173.802 176.000 0.129 0.000 0.979 80 Q CA -1.905 53.993 55.803 0.158 0.000 0.955 80 Q CB 0.916 29.723 28.738 0.115 0.000 1.298 80 Q HN 0.495 nan 8.270 nan 0.000 0.432 81 P HA 0.105 nan 4.420 nan 0.000 0.271 81 P C 0.340 177.659 177.300 0.032 0.000 1.216 81 P CA 0.108 63.260 63.100 0.086 0.000 0.771 81 P CB 1.537 33.297 31.700 0.099 0.000 0.864 82 G N 1.165 109.970 108.800 0.008 0.000 2.986 82 G HA2 0.156 4.117 3.960 0.001 0.000 0.213 82 G HA3 0.156 4.117 3.960 0.001 0.000 0.213 82 G C 0.308 175.166 174.900 -0.070 0.000 1.156 82 G CA 0.175 45.261 45.100 -0.025 0.000 0.763 82 G HN 0.709 nan 8.290 nan 0.000 0.547 83 S N -2.153 113.511 115.700 -0.059 0.000 2.651 83 S HA 0.666 5.136 4.470 0.001 0.000 0.279 83 S C 1.041 175.599 174.600 -0.069 0.000 1.148 83 S CA 0.224 58.377 58.200 -0.078 0.000 0.837 83 S CB 1.455 64.619 63.200 -0.059 0.000 1.138 83 S HN 0.451 nan 8.310 nan 0.000 0.478 84 A N 0.867 123.639 122.820 -0.080 0.000 1.978 84 A HA -0.099 4.222 4.320 0.001 0.000 0.220 84 A C 2.110 179.670 177.584 -0.040 0.000 1.170 84 A CA 1.724 53.719 52.037 -0.069 0.000 0.636 84 A CB -0.899 18.056 19.000 -0.075 0.000 0.810 84 A HN 0.806 nan 8.150 nan 0.000 0.448 85 Q N 0.342 120.122 119.800 -0.032 0.000 2.224 85 Q HA -0.122 4.219 4.340 0.001 0.000 0.203 85 Q C 1.132 177.133 176.000 0.002 0.000 0.970 85 Q CA 1.466 57.259 55.803 -0.015 0.000 0.865 85 Q CB -0.653 28.074 28.738 -0.018 0.000 0.922 85 Q HN 0.824 nan 8.270 nan 0.000 0.445 86 E N 0.672 120.876 120.200 0.005 0.000 2.478 86 E HA 0.086 4.436 4.350 0.001 0.000 0.194 86 E C -0.167 176.473 176.600 0.067 0.000 1.045 86 E CA -0.154 56.264 56.400 0.031 0.000 0.868 86 E CB 0.544 30.261 29.700 0.028 0.000 0.885 86 E HN 0.011 nan 8.360 nan 0.000 0.505 87 V N 2.612 122.559 119.914 0.056 0.000 2.485 87 V HA -0.069 4.052 4.120 0.001 0.000 0.287 87 V C 0.182 176.359 176.094 0.138 0.000 1.022 87 V CA 0.360 62.722 62.300 0.103 0.000 1.067 87 V CB 0.584 32.407 31.823 0.001 0.000 0.967 87 V HN 0.173 nan 8.190 nan 0.000 0.479 88 Q N 8.330 128.267 119.800 0.229 0.000 2.506 88 Q HA 0.383 4.723 4.340 0.001 0.000 0.242 88 Q C -2.193 173.958 176.000 0.251 0.000 1.060 88 Q CA -1.619 54.294 55.803 0.185 0.000 0.826 88 Q CB 1.807 30.614 28.738 0.115 0.000 1.169 88 Q HN 0.365 nan 8.270 nan 0.000 0.521 89 P HA -0.212 nan 4.420 nan 0.000 0.218 89 P C 0.622 178.058 177.300 0.226 0.000 1.146 89 P CA 1.854 65.101 63.100 0.246 0.000 0.813 89 P CB 0.225 31.997 31.700 0.121 0.000 0.778 90 A N 0.149 123.049 122.820 0.133 0.000 1.902 90 A HA -0.115 4.206 4.320 0.001 0.000 0.217 90 A C 2.318 179.927 177.584 0.042 0.000 1.181 90 A CA 1.975 54.058 52.037 0.077 0.000 0.623 90 A CB -1.551 17.474 19.000 0.041 0.000 0.818 90 A HN 0.210 nan 8.150 nan 0.000 0.443 91 A N -1.599 121.215 122.820 -0.011 0.000 2.019 91 A HA -0.106 4.215 4.320 0.001 0.000 0.219 91 A C 1.895 179.312 177.584 -0.279 0.000 1.164 91 A CA 1.346 53.268 52.037 -0.192 0.000 0.644 91 A CB -0.706 18.098 19.000 -0.327 0.000 0.805 91 A HN 0.772 nan 8.150 nan 0.000 0.449 92 W N 0.246 121.556 121.300 0.015 0.000 2.526 92 W HA -0.021 4.639 4.660 0.001 0.000 0.294 92 W C 2.880 179.411 176.519 0.021 0.000 1.181 92 W CA 1.072 58.429 57.345 0.020 0.000 1.373 92 W CB -0.588 28.884 29.460 0.021 0.000 1.112 92 W HN 0.363 nan 8.180 nan 0.000 0.545 93 S N 0.867 116.707 115.700 0.234 0.000 2.383 93 S HA -0.209 4.261 4.470 0.001 0.000 0.229 93 S C 1.961 176.613 174.600 0.086 0.000 1.030 93 S CA 1.300 59.583 58.200 0.137 0.000 1.002 93 S CB -1.118 62.144 63.200 0.103 0.000 0.829 93 S HN 0.166 nan 8.310 nan 0.000 0.467 94 A N 1.684 124.536 122.820 0.054 0.000 2.032 94 A HA 0.101 4.422 4.320 0.001 0.000 0.221 94 A C 2.104 179.700 177.584 0.019 0.000 1.165 94 A CA 1.432 53.480 52.037 0.018 0.000 0.645 94 A CB -0.726 18.262 19.000 -0.019 0.000 0.807 94 A HN 0.610 nan 8.150 nan 0.000 0.453 95 L N -1.611 119.634 121.223 0.037 0.000 2.628 95 L HA 0.297 4.637 4.340 0.001 0.000 0.229 95 L C 1.481 178.397 176.870 0.076 0.000 1.137 95 L CA 0.421 55.288 54.840 0.044 0.000 0.909 95 L CB -0.026 42.053 42.059 0.034 0.000 1.137 95 L HN 0.525 nan 8.230 nan 0.000 0.470 96 G N 1.029 109.879 108.800 0.082 0.000 2.136 96 G HA2 -0.267 3.694 3.960 0.001 0.000 0.242 96 G HA3 -0.267 3.694 3.960 0.001 0.000 0.242 96 G C 0.063 175.028 174.900 0.109 0.000 0.989 96 G CA -0.243 44.906 45.100 0.081 0.000 0.682 96 G HN 0.291 nan 8.290 nan 0.000 0.522 97 I N 1.301 121.965 120.570 0.157 0.000 2.330 97 I HA 0.361 4.531 4.170 0.001 0.000 0.289 97 I C 0.508 176.718 176.117 0.155 0.000 1.001 97 I CA -0.463 60.949 61.300 0.185 0.000 1.193 97 I CB 1.467 39.652 38.000 0.309 0.000 1.345 97 I HN 0.239 nan 8.210 nan 0.000 0.461 98 D N 4.269 124.729 120.400 0.099 0.000 2.395 98 D HA 0.382 5.023 4.640 0.001 0.000 0.213 98 D C 0.048 176.361 176.300 0.021 0.000 1.110 98 D CA -0.208 53.831 54.000 0.065 0.000 0.835 98 D CB 0.746 41.579 40.800 0.055 0.000 0.965 98 D HN 0.377 nan 8.370 nan 0.000 0.505 99 A N 0.041 122.856 122.820 -0.008 0.000 2.488 99 A HA 0.641 4.962 4.320 0.001 0.000 0.298 99 A C -1.438 176.028 177.584 -0.197 0.000 1.044 99 A CA -0.729 51.264 52.037 -0.074 0.000 0.693 99 A CB 1.914 20.902 19.000 -0.020 0.000 1.272 99 A HN 0.060 nan 8.150 nan 0.000 0.402 100 V N 2.297 122.030 119.914 -0.302 0.000 2.588 100 V HA 0.470 4.590 4.120 0.001 0.000 0.304 100 V C -0.474 175.439 176.094 -0.300 0.000 1.042 100 V CA -0.589 61.414 62.300 -0.495 0.000 0.877 100 V CB 1.896 33.154 31.823 -0.940 0.000 0.996 100 V HN 0.724 nan 8.190 nan 0.000 0.425 101 V N 5.898 125.672 119.914 -0.234 0.000 2.383 101 V HA 0.578 4.699 4.120 0.001 0.000 0.275 101 V C 0.034 176.069 176.094 -0.098 0.000 1.036 101 V CA -0.384 61.856 62.300 -0.101 0.000 0.889 101 V CB 1.473 33.282 31.823 -0.024 0.000 0.985 101 V HN 0.742 nan 8.190 nan 0.000 0.459 102 V N 2.410 122.231 119.914 -0.155 0.000 3.046 102 V HA 1.152 5.273 4.120 0.001 0.000 0.316 102 V C 0.104 175.821 176.094 -0.628 0.000 1.104 102 V CA -0.139 61.995 62.300 -0.277 0.000 1.006 102 V CB 1.799 33.502 31.823 -0.200 0.000 1.058 102 V HN 1.051 nan 8.190 nan 0.000 0.440 103 G N 1.559 109.730 108.800 -1.048 0.000 2.550 103 G HA2 0.657 4.618 3.960 0.001 0.000 0.293 103 G HA3 0.657 4.618 3.960 0.001 0.000 0.293 103 G C -2.134 172.320 174.900 -0.742 0.000 1.402 103 G CA -0.799 43.455 45.100 -1.410 0.000 0.784 103 G HN 0.868 nan 8.290 nan 0.000 0.482 104 Q N -1.151 118.450 119.800 -0.331 0.000 2.359 104 Q HA 0.677 5.017 4.340 0.001 0.000 0.274 104 Q C -0.909 175.220 176.000 0.215 0.000 1.074 104 Q CA -0.755 55.052 55.803 0.006 0.000 0.810 104 Q CB 3.076 31.797 28.738 -0.028 0.000 1.342 104 Q HN 0.466 nan 8.270 nan 0.000 0.427 105 V N 1.461 121.573 119.914 0.330 0.000 2.407 105 V HA 0.740 4.861 4.120 0.001 0.000 0.291 105 V C -0.668 175.721 176.094 0.491 0.000 1.018 105 V CA -0.661 61.891 62.300 0.419 0.000 0.842 105 V CB 1.636 33.712 31.823 0.422 0.000 0.996 105 V HN 0.903 nan 8.190 nan 0.000 0.426 106 T N 3.578 118.363 114.554 0.385 0.000 2.824 106 T HA 0.672 5.023 4.350 0.001 0.000 0.282 106 T C -2.947 171.958 174.700 0.342 0.000 0.993 106 T CA -2.367 59.893 62.100 0.267 0.000 0.967 106 T CB 2.520 71.448 68.868 0.101 0.000 0.960 106 T HN 0.424 nan 8.240 nan 0.000 0.441 107 P HA 0.317 nan 4.420 nan 0.000 0.279 107 P C -0.799 176.483 177.300 -0.030 0.000 1.239 107 P CA -0.480 62.683 63.100 0.104 0.000 0.789 107 P CB 0.710 32.503 31.700 0.155 0.000 0.933 108 N N 2.907 121.533 118.700 -0.123 0.000 2.466 108 N HA 0.271 5.012 4.740 0.001 0.000 0.294 108 N C -1.638 173.824 175.510 -0.080 0.000 1.129 108 N CA -1.756 51.250 53.050 -0.072 0.000 0.931 108 N CB 0.663 39.119 38.487 -0.052 0.000 1.193 108 N HN 0.256 nan 8.380 nan 0.000 0.500 109 P HA -0.210 nan 4.420 nan 0.000 0.216 109 P C 0.490 177.768 177.300 -0.036 0.000 1.154 109 P CA 1.260 64.340 63.100 -0.035 0.000 0.865 109 P CB 0.033 31.720 31.700 -0.022 0.000 0.789 110 D N -1.746 118.633 120.400 -0.036 0.000 2.378 110 D HA 0.008 4.649 4.640 0.001 0.000 0.227 110 D C 1.424 177.699 176.300 -0.041 0.000 1.012 110 D CA 0.926 54.909 54.000 -0.028 0.000 0.905 110 D CB -0.994 39.797 40.800 -0.015 0.000 0.895 110 D HN 0.292 nan 8.370 nan 0.000 0.532 111 G N -0.094 108.656 108.800 -0.084 0.000 2.199 111 G HA2 -0.311 3.650 3.960 0.001 0.000 0.254 111 G HA3 -0.311 3.650 3.960 0.001 0.000 0.254 111 G C 0.534 175.288 174.900 -0.243 0.000 0.982 111 G CA 0.613 45.637 45.100 -0.126 0.000 0.632 111 G HN 0.832 nan 8.290 nan 0.000 0.529 112 S N -0.666 114.921 115.700 -0.188 0.000 2.632 112 S HA 0.775 5.246 4.470 0.001 0.000 0.267 112 S C -0.189 174.177 174.600 -0.390 0.000 1.193 112 S CA -0.250 57.862 58.200 -0.147 0.000 1.003 112 S CB 1.126 64.339 63.200 0.021 0.000 1.073 112 S HN 0.671 nan 8.310 nan 0.000 0.553 113 Y N -0.438 119.949 120.300 0.145 0.000 2.492 113 Y HA 0.458 5.008 4.550 0.001 0.000 0.346 113 Y C 0.267 176.266 175.900 0.164 0.000 0.997 113 Y CA -0.949 57.254 58.100 0.171 0.000 1.025 113 Y CB 1.640 40.213 38.460 0.188 0.000 1.263 113 Y HN 0.722 nan 8.280 nan 0.000 0.454 114 N N 1.760 120.635 118.700 0.292 0.000 2.434 114 N HA 0.471 5.212 4.740 0.001 0.000 0.272 114 N C -1.740 173.901 175.510 0.219 0.000 1.040 114 N CA -0.083 53.089 53.050 0.202 0.000 0.956 114 N CB 1.177 39.728 38.487 0.108 0.000 1.108 114 N HN 0.410 nan 8.380 nan 0.000 0.481 115 V N 2.089 122.104 119.914 0.167 0.000 2.448 115 V HA 0.728 4.849 4.120 0.001 0.000 0.295 115 V C -0.238 175.773 176.094 -0.139 0.000 1.025 115 V CA -0.679 61.714 62.300 0.154 0.000 0.859 115 V CB 1.098 33.110 31.823 0.316 0.000 0.988 115 V HN 0.805 nan 8.190 nan 0.000 0.431 116 A N 4.798 127.592 122.820 -0.044 0.000 2.475 116 A HA 0.990 5.310 4.320 0.001 0.000 0.301 116 A C -1.429 176.093 177.584 -0.103 0.000 1.059 116 A CA -0.583 51.332 52.037 -0.202 0.000 0.710 116 A CB 1.899 20.773 19.000 -0.210 0.000 1.288 116 A HN 1.236 nan 8.150 nan 0.000 0.408 117 Y N -0.757 119.437 120.300 -0.177 0.000 2.581 117 Y HA 0.830 5.380 4.550 0.001 0.000 0.345 117 Y C -0.983 174.816 175.900 -0.168 0.000 1.036 117 Y CA -1.197 56.776 58.100 -0.212 0.000 1.042 117 Y CB 1.417 39.908 38.460 0.051 0.000 1.289 117 Y HN 0.559 nan 8.280 nan 0.000 0.471 118 Q N 2.459 122.212 119.800 -0.079 0.000 2.305 118 Q HA 0.500 4.841 4.340 0.001 0.000 0.271 118 Q C -2.001 174.039 176.000 0.067 0.000 1.046 118 Q CA -0.730 55.012 55.803 -0.101 0.000 0.798 118 Q CB 2.977 31.619 28.738 -0.160 0.000 1.286 118 Q HN 0.804 nan 8.270 nan 0.000 0.435 119 L N 2.842 124.132 121.223 0.111 0.000 2.265 119 L HA 0.637 4.977 4.340 0.001 0.000 0.289 119 L C -1.441 175.419 176.870 -0.017 0.000 1.033 119 L CA -0.481 54.396 54.840 0.061 0.000 0.814 119 L CB 1.142 43.267 42.059 0.111 0.000 1.203 119 L HN 0.526 nan 8.230 nan 0.000 0.423 120 V N 4.622 124.492 119.914 -0.074 0.000 2.417 120 V HA 0.316 4.437 4.120 0.001 0.000 0.291 120 V C -0.140 175.901 176.094 -0.088 0.000 1.024 120 V CA -0.874 61.375 62.300 -0.085 0.000 0.861 120 V CB 1.507 33.259 31.823 -0.118 0.000 0.985 120 V HN 0.705 nan 8.190 nan 0.000 0.436 121 D N 3.657 124.028 120.400 -0.049 0.000 2.371 121 D HA 0.062 4.702 4.640 0.001 0.000 0.256 121 D C 0.721 177.005 176.300 -0.026 0.000 1.193 121 D CA 0.187 54.170 54.000 -0.030 0.000 0.881 121 D CB 1.612 42.407 40.800 -0.009 0.000 1.143 121 D HN 0.774 nan 8.370 nan 0.000 0.473 122 T N 0.797 115.341 114.554 -0.017 0.000 3.331 122 T HA 0.499 4.849 4.350 0.001 0.000 0.282 122 T C 0.680 175.416 174.700 0.060 0.000 1.010 122 T CA -0.308 61.811 62.100 0.031 0.000 0.928 122 T CB 0.671 69.572 68.868 0.055 0.000 1.154 122 T HN 0.300 nan 8.240 nan 0.000 0.516 123 G N 1.131 109.955 108.800 0.040 0.000 2.844 123 G HA2 0.526 4.487 3.960 0.001 0.000 0.204 123 G HA3 0.526 4.487 3.960 0.001 0.000 0.204 123 G C 1.248 176.167 174.900 0.032 0.000 1.815 123 G CA 0.117 45.242 45.100 0.042 0.000 0.739 123 G HN 0.285 nan 8.290 nan 0.000 0.807 124 G N 0.246 109.061 108.800 0.024 0.000 2.422 124 G HA2 0.300 4.260 3.960 0.001 0.000 0.218 124 G HA3 0.300 4.260 3.960 0.001 0.000 0.218 124 G C 0.871 175.780 174.900 0.016 0.000 1.140 124 G CA 1.605 46.716 45.100 0.019 0.000 0.775 124 G HN 1.161 nan 8.290 nan 0.000 0.545 125 A N 1.187 124.015 122.820 0.014 0.000 3.165 125 A HA 0.632 4.953 4.320 0.001 0.000 0.331 125 A C -2.516 175.074 177.584 0.010 0.000 1.034 125 A CA -1.245 50.798 52.037 0.010 0.000 0.906 125 A CB 0.788 19.791 19.000 0.006 0.000 1.054 125 A HN 0.153 nan 8.150 nan 0.000 0.484 126 P HA 0.178 nan 4.420 nan 0.000 0.265 126 P C 1.092 178.399 177.300 0.011 0.000 1.193 126 P CA 1.943 65.055 63.100 0.020 0.000 0.765 126 P CB 0.914 32.634 31.700 0.034 0.000 0.823 127 G N 1.958 110.759 108.800 0.003 0.000 2.234 127 G HA2 -0.228 3.733 3.960 0.001 0.000 0.260 127 G HA3 -0.228 3.733 3.960 0.001 0.000 0.260 127 G C 0.351 175.241 174.900 -0.016 0.000 0.987 127 G CA 0.236 45.332 45.100 -0.006 0.000 0.625 127 G HN 0.644 nan 8.290 nan 0.000 0.532 128 T N 1.345 115.891 114.554 -0.014 0.000 2.870 128 T HA 0.417 4.767 4.350 0.001 0.000 0.300 128 T C 0.692 175.378 174.700 -0.024 0.000 0.989 128 T CA 0.079 62.169 62.100 -0.016 0.000 1.139 128 T CB 1.821 70.684 68.868 -0.009 0.000 0.920 128 T HN 0.423 nan 8.240 nan 0.000 0.537 129 V N 6.625 126.522 119.914 -0.028 0.000 2.405 129 V HA 0.118 4.239 4.120 0.001 0.000 0.264 129 V C 1.354 177.436 176.094 -0.019 0.000 1.048 129 V CA 0.048 62.328 62.300 -0.034 0.000 0.966 129 V CB 0.365 32.158 31.823 -0.051 0.000 1.015 129 V HN 0.833 nan 8.190 nan 0.000 0.477 130 L N 3.941 125.161 121.223 -0.005 0.000 2.209 130 L HA 0.351 4.691 4.340 0.001 0.000 0.207 130 L C 1.007 177.895 176.870 0.029 0.000 1.094 130 L CA 1.089 55.937 54.840 0.012 0.000 0.790 130 L CB -0.072 41.997 42.059 0.018 0.000 0.932 130 L HN 0.748 nan 8.230 nan 0.000 0.447 131 A N -0.040 122.808 122.820 0.047 0.000 2.604 131 A HA 0.676 4.997 4.320 0.001 0.000 0.295 131 A C -1.514 176.069 177.584 -0.002 0.000 1.067 131 A CA -0.480 51.605 52.037 0.080 0.000 0.683 131 A CB 1.641 20.761 19.000 0.200 0.000 1.281 131 A HN 0.147 nan 8.150 nan 0.000 0.407 132 Q N 0.984 120.675 119.800 -0.181 0.000 2.527 132 Q HA 0.707 5.048 4.340 0.001 0.000 0.280 132 Q C -1.856 173.779 176.000 -0.608 0.000 0.977 132 Q CA -1.024 54.421 55.803 -0.598 0.000 0.837 132 Q CB 1.715 30.239 28.738 -0.356 0.000 1.454 132 Q HN 0.641 nan 8.270 nan 0.000 0.387 133 N N 0.055 118.226 118.700 -0.882 0.000 2.961 133 N HA 0.571 5.311 4.740 0.001 0.000 0.245 133 N C -2.111 173.104 175.510 -0.490 0.000 1.404 133 N CA 0.134 52.931 53.050 -0.421 0.000 0.880 133 N CB 2.674 41.146 38.487 -0.025 0.000 1.461 133 N HN 0.869 nan 8.380 nan 0.000 0.510 134 S N 0.416 115.895 115.700 -0.368 0.000 2.543 134 S HA 0.813 5.284 4.470 0.001 0.000 0.271 134 S C -1.612 172.815 174.600 -0.289 0.000 1.148 134 S CA -0.721 57.203 58.200 -0.459 0.000 0.914 134 S CB 1.112 64.173 63.200 -0.231 0.000 1.096 134 S HN 0.526 nan 8.310 nan 0.000 0.471 135 Y N -0.875 119.475 120.300 0.084 0.000 2.638 135 Y HA 0.743 5.294 4.550 0.001 0.000 0.335 135 Y C -0.831 175.135 175.900 0.109 0.000 1.155 135 Y CA -1.319 56.835 58.100 0.089 0.000 1.046 135 Y CB 1.016 39.541 38.460 0.107 0.000 1.303 135 Y HN 0.828 nan 8.280 nan 0.000 0.460 136 K N 2.017 122.594 120.400 0.295 0.000 2.235 136 K HA 0.766 5.086 4.320 0.001 0.000 0.266 136 K C -1.444 175.289 176.600 0.222 0.000 0.980 136 K CA -0.781 55.638 56.287 0.220 0.000 0.849 136 K CB 1.495 34.071 32.500 0.127 0.000 1.098 136 K HN 0.843 nan 8.250 nan 0.000 0.445 137 V N 0.867 120.943 119.914 0.270 0.000 3.007 137 V HA 0.540 4.661 4.120 0.001 0.000 0.311 137 V C -1.002 175.288 176.094 0.327 0.000 1.120 137 V CA -1.221 61.234 62.300 0.259 0.000 0.980 137 V CB 1.637 33.660 31.823 0.333 0.000 1.033 137 V HN 0.954 nan 8.190 nan 0.000 0.429 138 N N 1.631 120.522 118.700 0.318 0.000 2.434 138 N HA 0.288 5.029 4.740 0.001 0.000 0.266 138 N C 0.693 176.453 175.510 0.417 0.000 1.223 138 N CA -0.235 53.029 53.050 0.357 0.000 0.972 138 N CB 0.843 39.494 38.487 0.274 0.000 1.207 138 N HN 0.908 nan 8.380 nan 0.000 0.525 139 K N -0.204 120.431 120.400 0.392 0.000 2.089 139 K HA -0.332 3.988 4.320 0.001 0.000 0.210 139 K C 1.570 178.229 176.600 0.099 0.000 1.048 139 K CA 2.127 58.548 56.287 0.224 0.000 0.926 139 K CB -0.181 32.441 32.500 0.205 0.000 0.714 139 K HN 0.802 nan 8.250 nan 0.000 0.448 140 Q N -1.433 118.419 119.800 0.086 0.000 2.291 140 Q HA -0.168 4.173 4.340 0.001 0.000 0.206 140 Q C 0.714 176.557 176.000 -0.261 0.000 0.976 140 Q CA 1.435 57.159 55.803 -0.132 0.000 0.875 140 Q CB -0.241 28.351 28.738 -0.244 0.000 0.927 140 Q HN 0.456 nan 8.270 nan 0.000 0.450 141 W N 0.259 121.592 121.300 0.055 0.000 3.123 141 W HA 0.398 5.058 4.660 0.001 0.000 0.383 141 W C 1.032 177.615 176.519 0.107 0.000 1.102 141 W CA -0.621 56.775 57.345 0.086 0.000 1.865 141 W CB 0.324 29.824 29.460 0.066 0.000 1.111 141 W HN 0.016 nan 8.180 nan 0.000 0.621 142 L N 0.306 121.631 121.223 0.170 0.000 2.046 142 L HA -0.174 4.167 4.340 0.001 0.000 0.208 142 L C 2.605 179.453 176.870 -0.036 0.000 1.077 142 L CA 1.450 56.315 54.840 0.041 0.000 0.747 142 L CB -0.475 41.510 42.059 -0.124 0.000 0.896 142 L HN -0.014 nan 8.230 nan 0.000 0.432 143 R N -1.051 119.396 120.500 -0.089 0.000 2.083 143 R HA -0.238 4.103 4.340 0.001 0.000 0.237 143 R C 2.315 178.519 176.300 -0.160 0.000 1.137 143 R CA 1.913 57.870 56.100 -0.239 0.000 0.951 143 R CB -0.706 29.456 30.300 -0.230 0.000 0.851 143 R HN 0.286 nan 8.270 nan 0.000 0.434 144 Y N 1.459 121.782 120.300 0.038 0.000 2.165 144 Y HA -0.262 4.289 4.550 0.001 0.000 0.286 144 Y C 2.321 178.281 175.900 0.101 0.000 1.155 144 Y CA 1.383 59.605 58.100 0.205 0.000 1.164 144 Y CB -0.339 38.371 38.460 0.417 0.000 0.978 144 Y HN 0.082 nan 8.280 nan 0.000 0.513 145 A N 0.031 122.941 122.820 0.151 0.000 1.908 145 A HA -0.137 4.183 4.320 0.001 0.000 0.218 145 A C 2.488 180.096 177.584 0.040 0.000 1.181 145 A CA 1.820 53.916 52.037 0.098 0.000 0.627 145 A CB -1.690 17.493 19.000 0.305 0.000 0.818 145 A HN 0.595 nan 8.150 nan 0.000 0.445 146 G N -1.150 107.576 108.800 -0.122 0.000 2.404 146 G HA2 -0.219 3.741 3.960 0.001 0.000 0.215 146 G HA3 -0.219 3.741 3.960 0.001 0.000 0.215 146 G C 1.353 176.127 174.900 -0.211 0.000 1.174 146 G CA 1.133 46.082 45.100 -0.252 0.000 0.780 146 G HN 0.772 nan 8.290 nan 0.000 0.537 147 H N -0.170 118.826 119.070 -0.124 0.000 2.422 147 H HA -0.039 4.517 4.556 0.001 0.000 0.298 147 H C 2.870 178.131 175.328 -0.111 0.000 1.098 147 H CA 1.314 57.312 56.048 -0.084 0.000 1.315 147 H CB 0.139 29.902 29.762 0.002 0.000 1.382 147 H HN 0.295 nan 8.280 nan 0.000 0.523 148 T N 0.265 114.742 114.554 -0.127 0.000 2.737 148 T HA -0.146 4.205 4.350 0.001 0.000 0.265 148 T C 2.407 177.109 174.700 0.004 0.000 1.038 148 T CA 0.996 63.006 62.100 -0.150 0.000 1.144 148 T CB -0.407 68.237 68.868 -0.375 0.000 0.866 148 T HN 0.490 nan 8.240 nan 0.000 0.434 149 A N 1.604 124.438 122.820 0.024 0.000 1.883 149 A HA -0.134 4.186 4.320 0.001 0.000 0.217 149 A C 2.618 180.019 177.584 -0.306 0.000 1.186 149 A CA 2.147 54.028 52.037 -0.261 0.000 0.624 149 A CB -1.055 17.863 19.000 -0.137 0.000 0.822 149 A HN 0.445 nan 8.150 nan 0.000 0.444 150 S N 0.140 115.744 115.700 -0.159 0.000 2.365 150 S HA -0.193 4.278 4.470 0.001 0.000 0.225 150 S C 1.703 176.407 174.600 0.173 0.000 1.039 150 S CA 1.555 59.680 58.200 -0.125 0.000 1.033 150 S CB -0.519 62.489 63.200 -0.321 0.000 0.887 150 S HN 0.609 nan 8.310 nan 0.000 0.447 151 D N 0.983 121.537 120.400 0.255 0.000 2.104 151 D HA -0.087 4.553 4.640 0.001 0.000 0.194 151 D C 2.094 178.509 176.300 0.191 0.000 0.994 151 D CA 1.079 55.231 54.000 0.254 0.000 0.830 151 D CB -0.263 40.606 40.800 0.115 0.000 0.959 151 D HN 0.538 nan 8.370 nan 0.000 0.452 152 E N -0.047 120.207 120.200 0.090 0.000 2.072 152 E HA -0.073 4.277 4.350 0.001 0.000 0.190 152 E C 2.314 178.957 176.600 0.072 0.000 0.982 152 E CA 0.362 56.822 56.400 0.101 0.000 0.803 152 E CB 0.192 30.002 29.700 0.183 0.000 0.755 152 E HN 0.073 nan 8.360 nan 0.000 0.453 153 V N 1.273 121.155 119.914 -0.053 0.000 2.295 153 V HA -0.256 3.865 4.120 0.001 0.000 0.246 153 V C 2.027 178.145 176.094 0.039 0.000 1.049 153 V CA 1.785 64.048 62.300 -0.062 0.000 1.024 153 V CB -0.516 31.184 31.823 -0.205 0.000 0.648 153 V HN 0.221 nan 8.190 nan 0.000 0.447 154 F N 1.082 121.024 119.950 -0.013 0.000 2.069 154 F HA -0.250 4.278 4.527 0.001 0.000 0.298 154 F C 2.550 178.437 175.800 0.145 0.000 1.113 154 F CA 2.485 60.562 58.000 0.129 0.000 1.214 154 F CB -0.253 38.924 39.000 0.295 0.000 0.978 154 F HN 0.200 nan 8.300 nan 0.000 0.474 155 E N -0.019 120.326 120.200 0.243 0.000 2.077 155 E HA -0.289 4.061 4.350 0.001 0.000 0.193 155 E C 2.178 178.794 176.600 0.027 0.000 0.989 155 E CA 1.300 57.762 56.400 0.103 0.000 0.800 155 E CB -0.156 29.619 29.700 0.124 0.000 0.746 155 E HN 0.175 nan 8.360 nan 0.000 0.452 156 K N 0.374 120.805 120.400 0.052 0.000 2.103 156 K HA -0.101 4.220 4.320 0.001 0.000 0.207 156 K C 1.861 178.475 176.600 0.023 0.000 1.048 156 K CA 1.219 57.530 56.287 0.040 0.000 0.930 156 K CB -0.093 32.443 32.500 0.061 0.000 0.716 156 K HN 0.191 nan 8.250 nan 0.000 0.444 157 L N -0.806 120.432 121.223 0.026 0.000 2.298 157 L HA 0.028 4.368 4.340 0.001 0.000 0.209 157 L C 2.083 178.949 176.870 -0.005 0.000 1.084 157 L CA 1.310 56.186 54.840 0.060 0.000 0.816 157 L CB -0.285 41.892 42.059 0.197 0.000 0.967 157 L HN 0.332 nan 8.230 nan 0.000 0.460 158 T N -4.567 109.916 114.554 -0.118 0.000 3.015 158 T HA 0.202 4.552 4.350 0.001 0.000 0.250 158 T C 1.521 176.134 174.700 -0.146 0.000 1.057 158 T CA 0.586 62.554 62.100 -0.221 0.000 1.066 158 T CB 0.689 69.239 68.868 -0.529 0.000 0.959 158 T HN 0.362 nan 8.240 nan 0.000 0.488 159 G N 1.552 110.294 108.800 -0.097 0.000 2.162 159 G HA2 -0.206 3.754 3.960 0.001 0.000 0.260 159 G HA3 -0.206 3.754 3.960 0.001 0.000 0.260 159 G C -0.029 174.854 174.900 -0.029 0.000 0.976 159 G CA 0.346 45.419 45.100 -0.046 0.000 0.655 159 G HN 0.682 nan 8.290 nan 0.000 0.533 160 I N 0.389 120.930 120.570 -0.049 0.000 2.378 160 I HA 0.339 4.509 4.170 0.001 0.000 0.291 160 I C 0.671 176.903 176.117 0.192 0.000 0.992 160 I CA -0.995 60.349 61.300 0.074 0.000 1.154 160 I CB 1.699 39.783 38.000 0.140 0.000 1.315 160 I HN 0.069 nan 8.210 nan 0.000 0.448 161 K N 3.900 124.379 120.400 0.132 0.000 2.527 161 K HA 0.175 4.496 4.320 0.001 0.000 0.278 161 K C 0.349 177.038 176.600 0.149 0.000 0.981 161 K CA 0.043 56.371 56.287 0.067 0.000 1.009 161 K CB 0.578 32.979 32.500 -0.165 0.000 0.895 161 K HN 0.836 nan 8.250 nan 0.000 0.493 162 G N 1.496 110.331 108.800 0.059 0.000 2.476 162 G HA2 0.440 4.400 3.960 0.001 0.000 0.269 162 G HA3 0.440 4.400 3.960 0.001 0.000 0.269 162 G C -0.078 174.619 174.900 -0.339 0.000 1.195 162 G CA -0.208 44.730 45.100 -0.270 0.000 0.843 162 G HN 0.723 nan 8.290 nan 0.000 0.545 163 A N 0.887 123.214 122.820 -0.822 0.000 2.589 163 A HA 0.459 4.779 4.320 0.001 0.000 0.283 163 A C 0.984 178.219 177.584 -0.582 0.000 1.187 163 A CA -0.346 51.371 52.037 -0.533 0.000 0.957 163 A CB 0.023 18.655 19.000 -0.613 0.000 1.175 163 A HN 0.478 nan 8.150 nan 0.000 0.532 164 F N 0.196 119.953 119.950 -0.320 0.000 2.502 164 F HA 0.084 4.612 4.527 0.001 0.000 0.298 164 F C 2.022 177.661 175.800 -0.268 0.000 1.111 164 F CA 0.808 58.573 58.000 -0.393 0.000 1.445 164 F CB -0.128 38.747 39.000 -0.209 0.000 1.081 164 F HN 0.165 nan 8.300 nan 0.000 0.558 165 R N 0.015 120.533 120.500 0.030 0.000 2.388 165 R HA 0.109 4.450 4.340 0.001 0.000 0.247 165 R C 0.686 177.087 176.300 0.168 0.000 0.931 165 R CA 0.160 56.333 56.100 0.123 0.000 1.082 165 R CB -0.192 30.175 30.300 0.111 0.000 1.135 165 R HN 0.229 nan 8.270 nan 0.000 0.525 166 T N -1.796 112.834 114.554 0.126 0.000 2.862 166 T HA 0.510 4.860 4.350 0.001 0.000 0.276 166 T C 0.265 175.041 174.700 0.126 0.000 0.974 166 T CA -0.762 61.413 62.100 0.126 0.000 0.966 166 T CB 1.739 70.729 68.868 0.204 0.000 1.072 166 T HN -0.028 nan 8.240 nan 0.000 0.538 167 R N -0.422 120.069 120.500 -0.017 0.000 2.912 167 R HA 0.777 5.118 4.340 0.001 0.000 0.262 167 R C -0.585 175.663 176.300 -0.087 0.000 1.057 167 R CA -0.939 55.154 56.100 -0.013 0.000 0.981 167 R CB 1.560 31.903 30.300 0.072 0.000 1.201 167 R HN 0.877 nan 8.270 nan 0.000 0.484 168 I N -1.791 118.824 120.570 0.075 0.000 2.689 168 I HA 0.892 5.063 4.170 0.001 0.000 0.299 168 I C -0.878 175.487 176.117 0.413 0.000 1.059 168 I CA -1.118 60.302 61.300 0.200 0.000 1.055 168 I CB 2.460 40.439 38.000 -0.035 0.000 1.243 168 I HN 0.577 nan 8.210 nan 0.000 0.425 169 A N 4.621 127.710 122.820 0.448 0.000 2.340 169 A HA 0.934 5.254 4.320 0.001 0.000 0.331 169 A C -1.225 176.427 177.584 0.113 0.000 1.140 169 A CA -0.471 51.574 52.037 0.013 0.000 0.801 169 A CB 1.022 19.809 19.000 -0.356 0.000 1.234 169 A HN 0.930 nan 8.150 nan 0.000 0.469 170 Y N -1.668 118.610 120.300 -0.036 0.000 2.689 170 Y HA 0.663 5.213 4.550 0.001 0.000 0.333 170 Y C -1.169 174.739 175.900 0.014 0.000 1.208 170 Y CA -1.515 56.600 58.100 0.026 0.000 1.055 170 Y CB 0.806 39.275 38.460 0.016 0.000 1.304 170 Y HN 0.406 nan 8.280 nan 0.000 0.455 171 V N 2.281 122.368 119.914 0.289 0.000 2.459 171 V HA 0.633 4.753 4.120 0.001 0.000 0.295 171 V C -0.645 175.607 176.094 0.264 0.000 1.029 171 V CA -0.848 61.578 62.300 0.211 0.000 0.874 171 V CB 1.391 33.387 31.823 0.288 0.000 0.985 171 V HN 0.670 nan 8.190 nan 0.000 0.438 172 V N 4.530 124.553 119.914 0.182 0.000 2.417 172 V HA 0.416 4.537 4.120 0.001 0.000 0.291 172 V C -0.077 176.049 176.094 0.054 0.000 1.024 172 V CA -0.556 61.825 62.300 0.134 0.000 0.861 172 V CB 1.640 33.532 31.823 0.115 0.000 0.985 172 V HN 0.934 nan 8.190 nan 0.000 0.436 173 Q N 3.487 123.280 119.800 -0.011 0.000 2.390 173 Q HA 0.402 4.743 4.340 0.001 0.000 0.249 173 Q C 0.186 176.073 176.000 -0.187 0.000 0.996 173 Q CA -0.384 55.274 55.803 -0.241 0.000 0.899 173 Q CB 1.352 29.947 28.738 -0.239 0.000 1.216 173 Q HN 0.983 nan 8.270 nan 0.000 0.465 174 T N 0.755 115.193 114.554 -0.194 0.000 2.852 174 T HA 0.291 4.642 4.350 0.001 0.000 0.281 174 T C 0.694 175.314 174.700 -0.134 0.000 0.993 174 T CA -0.612 61.416 62.100 -0.121 0.000 0.933 174 T CB 0.680 69.501 68.868 -0.078 0.000 1.187 174 T HN 0.513 nan 8.240 nan 0.000 0.559 175 N N -0.110 118.537 118.700 -0.088 0.000 2.270 175 N HA 0.230 4.971 4.740 0.001 0.000 0.198 175 N C 0.775 176.246 175.510 -0.065 0.000 1.117 175 N CA -0.052 52.951 53.050 -0.079 0.000 0.845 175 N CB -0.140 38.312 38.487 -0.059 0.000 0.980 175 N HN 0.851 nan 8.380 nan 0.000 0.486 176 G N -0.815 107.949 108.800 -0.059 0.000 2.380 176 G HA2 0.283 4.244 3.960 0.001 0.000 0.242 176 G HA3 0.283 4.244 3.960 0.001 0.000 0.242 176 G C 1.105 175.974 174.900 -0.051 0.000 1.298 176 G CA -0.038 45.042 45.100 -0.033 0.000 0.878 176 G HN 0.184 nan 8.290 nan 0.000 0.542 177 G N 0.439 109.210 108.800 -0.048 0.000 2.411 177 G HA2 -0.117 3.843 3.960 0.001 0.000 0.213 177 G HA3 -0.117 3.843 3.960 0.001 0.000 0.213 177 G C 1.430 176.258 174.900 -0.120 0.000 1.166 177 G CA 0.831 45.888 45.100 -0.072 0.000 0.802 177 G HN 0.617 nan 8.290 nan 0.000 0.533 178 Q N -0.986 118.718 119.800 -0.159 0.000 2.137 178 Q HA 0.114 4.454 4.340 0.001 0.000 0.198 178 Q C -0.089 175.488 176.000 -0.705 0.000 0.960 178 Q CA 0.591 56.144 55.803 -0.417 0.000 0.847 178 Q CB 0.077 28.550 28.738 -0.440 0.000 0.915 178 Q HN 0.409 nan 8.270 nan 0.000 0.448 179 F N 0.212 120.152 119.950 -0.016 0.000 2.622 179 F HA 0.325 4.852 4.527 0.000 0.000 0.338 179 F C -1.938 173.840 175.800 -0.037 0.000 1.334 179 F CA -1.988 56.005 58.000 -0.012 0.000 1.179 179 F CB 1.562 40.537 39.000 -0.041 0.000 1.471 179 F HN 0.064 nan 8.300 nan 0.000 0.576 180 P HA -0.120 nan 4.420 nan 0.000 0.223 180 P C -0.270 176.870 177.300 -0.267 0.000 1.151 180 P CA 1.175 64.176 63.100 -0.165 0.000 0.787 180 P CB 0.108 31.609 31.700 -0.332 0.000 0.788 181 Y N 0.632 120.967 120.300 0.060 0.000 2.326 181 Y HA 0.378 4.929 4.550 0.001 0.000 0.337 181 Y C 0.821 176.725 175.900 0.006 0.000 1.023 181 Y CA -0.503 57.624 58.100 0.045 0.000 1.143 181 Y CB 1.103 39.603 38.460 0.066 0.000 1.183 181 Y HN -0.156 nan 8.280 nan 0.000 0.485 182 E N 3.120 123.380 120.200 0.100 0.000 2.234 182 E HA 0.328 4.678 4.350 0.001 0.000 0.266 182 E C -1.617 174.942 176.600 -0.069 0.000 0.877 182 E CA -1.212 55.180 56.400 -0.013 0.000 0.758 182 E CB 2.556 32.225 29.700 -0.051 0.000 1.170 182 E HN 0.368 nan 8.360 nan 0.000 0.415 183 L N 3.616 124.743 121.223 -0.161 0.000 2.281 183 L HA 0.350 4.691 4.340 0.001 0.000 0.285 183 L C -0.654 175.997 176.870 -0.366 0.000 1.074 183 L CA 0.293 54.956 54.840 -0.294 0.000 0.817 183 L CB 0.162 41.945 42.059 -0.460 0.000 1.168 183 L HN 0.476 nan 8.230 nan 0.000 0.434 184 R N 3.278 123.445 120.500 -0.555 0.000 2.892 184 R HA 0.854 5.195 4.340 0.001 0.000 0.265 184 R C -1.460 174.265 176.300 -0.958 0.000 1.025 184 R CA -1.100 54.559 56.100 -0.734 0.000 0.982 184 R CB 2.316 32.163 30.300 -0.755 0.000 1.185 184 R HN 0.437 nan 8.270 nan 0.000 0.484 185 V N 0.936 120.286 119.914 -0.938 0.000 2.789 185 V HA 0.535 4.655 4.120 0.001 0.000 0.311 185 V C -0.568 175.237 176.094 -0.483 0.000 1.073 185 V CA -0.505 61.368 62.300 -0.711 0.000 0.921 185 V CB 2.007 33.351 31.823 -0.798 0.000 1.009 185 V HN 1.044 nan 8.190 nan 0.000 0.426 186 S N 1.668 117.333 115.700 -0.058 0.000 2.671 186 S HA 0.621 5.092 4.470 0.001 0.000 0.277 186 S C -1.237 173.440 174.600 0.128 0.000 1.165 186 S CA -1.020 57.230 58.200 0.083 0.000 0.822 186 S CB 1.903 65.201 63.200 0.162 0.000 1.150 186 S HN 0.530 nan 8.310 nan 0.000 0.479 187 D N 0.839 121.322 120.400 0.139 0.000 2.362 187 D HA 0.130 4.771 4.640 0.001 0.000 0.238 187 D C 1.118 177.428 176.300 0.016 0.000 1.212 187 D CA 0.088 54.166 54.000 0.130 0.000 0.902 187 D CB 0.019 40.924 40.800 0.175 0.000 1.180 187 D HN 0.763 nan 8.370 nan 0.000 0.445 188 Y N 0.459 120.702 120.300 -0.094 0.000 2.315 188 Y HA -0.183 4.368 4.550 0.001 0.000 0.288 188 Y C 1.076 176.871 175.900 -0.174 0.000 1.154 188 Y CA 1.498 59.430 58.100 -0.280 0.000 1.229 188 Y CB -0.375 37.953 38.460 -0.221 0.000 0.980 188 Y HN 0.229 nan 8.280 nan 0.000 0.540 189 D N -0.941 118.898 120.400 -0.935 0.000 2.328 189 D HA 0.219 4.859 4.640 0.001 0.000 0.221 189 D C 1.777 177.971 176.300 -0.176 0.000 1.072 189 D CA 0.426 54.029 54.000 -0.662 0.000 0.850 189 D CB -0.001 40.416 40.800 -0.639 0.000 0.922 189 D HN 0.559 nan 8.370 nan 0.000 0.516 190 G N -0.876 107.838 108.800 -0.142 0.000 2.213 190 G HA2 -0.278 3.682 3.960 0.001 0.000 0.236 190 G HA3 -0.278 3.682 3.960 0.001 0.000 0.236 190 G C -0.073 174.761 174.900 -0.110 0.000 0.991 190 G CA -0.104 44.912 45.100 -0.140 0.000 0.629 190 G HN 0.389 nan 8.290 nan 0.000 0.517 191 Y N 0.212 120.475 120.300 -0.062 0.000 2.326 191 Y HA 0.452 5.003 4.550 0.001 0.000 0.324 191 Y C 1.472 177.383 175.900 0.019 0.000 1.291 191 Y CA 0.630 58.718 58.100 -0.020 0.000 1.348 191 Y CB 0.528 38.980 38.460 -0.013 0.000 1.294 191 Y HN 0.313 nan 8.280 nan 0.000 0.525 192 N N 0.506 119.312 118.700 0.177 0.000 2.738 192 N HA -0.264 4.476 4.740 0.001 0.000 0.249 192 N C -0.731 174.876 175.510 0.162 0.000 1.047 192 N CA 0.324 53.451 53.050 0.129 0.000 0.707 192 N CB -0.650 37.900 38.487 0.104 0.000 0.937 192 N HN 0.564 nan 8.380 nan 0.000 0.545 193 Q N 1.101 120.965 119.800 0.106 0.000 2.352 193 Q HA 0.422 4.763 4.340 0.001 0.000 0.260 193 Q C -0.495 175.584 176.000 0.132 0.000 0.976 193 Q CA -0.277 55.567 55.803 0.068 0.000 0.881 193 Q CB 0.501 29.271 28.738 0.052 0.000 1.235 193 Q HN 0.351 nan 8.270 nan 0.000 0.419 194 F N 0.143 120.074 119.950 -0.031 0.000 2.626 194 F HA 0.632 5.159 4.527 0.001 0.000 0.311 194 F C -1.673 174.077 175.800 -0.084 0.000 1.088 194 F CA -1.336 56.635 58.000 -0.049 0.000 0.949 194 F CB 0.852 39.831 39.000 -0.036 0.000 1.322 194 F HN 0.165 nan 8.300 nan 0.000 0.461 195 V N 2.914 122.886 119.914 0.095 0.000 2.432 195 V HA 0.219 4.340 4.120 0.001 0.000 0.275 195 V C 0.496 176.623 176.094 0.055 0.000 1.043 195 V CA -0.317 61.962 62.300 -0.035 0.000 0.925 195 V CB 1.071 32.872 31.823 -0.036 0.000 0.985 195 V HN 0.912 nan 8.190 nan 0.000 0.466 196 V N 3.280 123.151 119.914 -0.071 0.000 2.672 196 V HA 0.129 4.250 4.120 0.001 0.000 0.242 196 V C 0.350 176.472 176.094 0.046 0.000 1.059 196 V CA 0.971 63.272 62.300 0.003 0.000 1.081 196 V CB -0.164 31.579 31.823 -0.133 0.000 0.752 196 V HN 0.981 nan 8.190 nan 0.000 0.472 197 H N 0.489 119.467 119.070 -0.154 0.000 3.038 197 H HA 0.602 5.158 4.556 0.001 0.000 0.362 197 H C -0.569 174.693 175.328 -0.111 0.000 1.167 197 H CA -1.014 54.958 56.048 -0.126 0.000 1.197 197 H CB 1.206 30.872 29.762 -0.160 0.000 1.840 197 H HN 0.293 nan 8.280 nan 0.000 0.540 198 R N 2.797 122.905 120.500 -0.654 0.000 2.637 198 R HA 0.770 5.111 4.340 0.001 0.000 0.291 198 R C -1.189 174.836 176.300 -0.457 0.000 0.963 198 R CA -1.070 54.774 56.100 -0.427 0.000 0.901 198 R CB 2.114 32.208 30.300 -0.345 0.000 1.160 198 R HN 0.423 nan 8.270 nan 0.000 0.457 199 S N 1.588 117.292 115.700 0.007 0.000 2.546 199 S HA 0.473 4.943 4.470 0.001 0.000 0.274 199 S C -2.318 172.495 174.600 0.356 0.000 1.121 199 S CA -1.694 56.631 58.200 0.208 0.000 0.887 199 S CB 2.025 65.348 63.200 0.204 0.000 1.094 199 S HN 0.568 nan 8.310 nan 0.000 0.474 200 P HA 0.160 nan 4.420 nan 0.000 0.236 200 P C -0.369 177.056 177.300 0.209 0.000 1.177 200 P CA 0.660 63.835 63.100 0.124 0.000 0.773 200 P CB 0.207 31.898 31.700 -0.015 0.000 0.878 201 Q N -0.780 119.130 119.800 0.184 0.000 2.399 201 Q HA 0.430 4.771 4.340 0.001 0.000 0.276 201 Q C -2.695 173.133 176.000 -0.287 0.000 1.098 201 Q CA -2.877 52.951 55.803 0.041 0.000 0.827 201 Q CB 0.549 29.343 28.738 0.093 0.000 1.386 201 Q HN -0.095 nan 8.270 nan 0.000 0.443 202 P HA 0.031 nan 4.420 nan 0.000 0.265 202 P C -0.656 176.457 177.300 -0.311 0.000 1.187 202 P CA 0.555 62.965 63.100 -1.149 0.000 0.766 202 P CB 0.401 31.643 31.700 -0.764 0.000 0.820 203 L N 3.238 124.332 121.223 -0.216 0.000 2.354 203 L HA 0.633 4.974 4.340 0.001 0.000 0.269 203 L C 0.219 177.081 176.870 -0.014 0.000 1.005 203 L CA -0.651 54.212 54.840 0.039 0.000 0.819 203 L CB 1.540 43.635 42.059 0.061 0.000 1.311 203 L HN 0.292 nan 8.230 nan 0.000 0.423 204 M N 0.045 119.583 119.600 -0.104 0.000 2.575 204 M HA 0.340 4.820 4.480 0.001 0.000 0.284 204 M C -0.097 175.872 176.300 -0.551 0.000 1.253 204 M CA -0.731 54.209 55.300 -0.601 0.000 0.861 204 M CB 2.263 34.540 32.600 -0.538 0.000 1.733 204 M HN 0.505 nan 8.290 nan 0.000 0.462 205 S N 0.619 115.700 115.700 -1.032 0.000 3.524 205 S HA -0.083 4.388 4.470 0.001 0.000 0.377 205 S C -2.369 172.203 174.600 -0.046 0.000 0.949 205 S CA -0.055 57.935 58.200 -0.350 0.000 1.264 205 S CB -1.937 61.138 63.200 -0.209 0.000 0.918 205 S HN 0.475 nan 8.310 nan 0.000 0.517 206 P HA 0.465 nan 4.420 nan 0.000 0.269 206 P C -0.451 176.900 177.300 0.086 0.000 1.215 206 P CA -0.117 63.002 63.100 0.032 0.000 0.780 206 P CB 0.707 32.352 31.700 -0.092 0.000 0.898 207 A N 2.208 125.096 122.820 0.113 0.000 2.427 207 A HA 0.530 4.850 4.320 0.001 0.000 0.298 207 A C -1.503 176.248 177.584 0.280 0.000 1.036 207 A CA -0.659 51.536 52.037 0.264 0.000 0.701 207 A CB 0.681 19.894 19.000 0.355 0.000 1.250 207 A HN 0.419 nan 8.150 nan 0.000 0.412 208 W N 2.131 123.570 121.300 0.232 0.000 2.261 208 W HA 0.456 5.117 4.660 0.001 0.000 0.323 208 W C 1.120 177.485 176.519 -0.257 0.000 1.243 208 W CA 0.440 57.807 57.345 0.037 0.000 1.210 208 W CB 1.270 30.755 29.460 0.040 0.000 1.149 208 W HN 0.816 nan 8.180 nan 0.000 0.562 209 S N 3.246 118.624 115.700 -0.537 0.000 2.579 209 S HA 0.115 4.586 4.470 0.001 0.000 0.275 209 S C -1.331 173.125 174.600 -0.241 0.000 1.345 209 S CA -0.989 56.609 58.200 -1.003 0.000 1.031 209 S CB 1.082 63.718 63.200 -0.941 0.000 0.892 209 S HN 0.420 nan 8.310 nan 0.000 0.529 210 P HA -0.106 nan 4.420 nan 0.000 0.222 210 P C 0.527 177.808 177.300 -0.032 0.000 1.147 210 P CA 1.296 64.367 63.100 -0.049 0.000 0.790 210 P CB -0.243 31.435 31.700 -0.036 0.000 0.780 211 D N -1.439 118.936 120.400 -0.041 0.000 2.340 211 D HA 0.091 4.731 4.640 0.001 0.000 0.220 211 D C 1.474 177.788 176.300 0.024 0.000 1.039 211 D CA 0.508 54.505 54.000 -0.006 0.000 0.866 211 D CB -1.016 39.781 40.800 -0.005 0.000 0.913 211 D HN 0.213 nan 8.370 nan 0.000 0.523 212 G N 0.216 109.045 108.800 0.049 0.000 2.162 212 G HA2 -0.357 3.604 3.960 0.001 0.000 0.260 212 G HA3 -0.357 3.604 3.960 0.001 0.000 0.260 212 G C 1.089 176.155 174.900 0.276 0.000 0.976 212 G CA 0.933 46.128 45.100 0.159 0.000 0.655 212 G HN 0.731 nan 8.290 nan 0.000 0.533 213 S N -1.427 114.361 115.700 0.146 0.000 2.503 213 S HA 0.434 4.905 4.470 0.001 0.000 0.215 213 S C 0.801 175.463 174.600 0.103 0.000 1.003 213 S CA 0.941 59.218 58.200 0.129 0.000 0.910 213 S CB 0.577 63.817 63.200 0.065 0.000 0.790 213 S HN 0.590 nan 8.310 nan 0.000 0.514 214 K N 0.213 120.640 120.400 0.045 0.000 2.443 214 K HA 0.682 5.002 4.320 0.001 0.000 0.251 214 K C -1.637 174.929 176.600 -0.057 0.000 0.972 214 K CA -0.693 55.592 56.287 -0.004 0.000 0.833 214 K CB 2.113 34.600 32.500 -0.021 0.000 1.317 214 K HN 0.064 nan 8.250 nan 0.000 0.441 215 L N 1.629 122.841 121.223 -0.017 0.000 2.381 215 L HA 0.539 4.880 4.340 0.001 0.000 0.274 215 L C -0.684 176.307 176.870 0.201 0.000 0.988 215 L CA -0.876 53.951 54.840 -0.022 0.000 0.824 215 L CB 2.001 43.924 42.059 -0.227 0.000 1.263 215 L HN 0.763 nan 8.230 nan 0.000 0.410 216 A N 3.490 126.508 122.820 0.329 0.000 2.316 216 A HA 0.787 5.108 4.320 0.001 0.000 0.284 216 A C -1.150 176.504 177.584 0.116 0.000 1.115 216 A CA -0.099 52.017 52.037 0.131 0.000 0.812 216 A CB 0.541 19.556 19.000 0.024 0.000 1.064 216 A HN 0.690 nan 8.150 nan 0.000 0.489 217 Y N -1.618 118.619 120.300 -0.105 0.000 2.713 217 Y HA 0.598 5.149 4.550 0.001 0.000 0.335 217 Y C -1.124 174.676 175.900 -0.167 0.000 1.222 217 Y CA -1.513 56.508 58.100 -0.131 0.000 1.061 217 Y CB 0.618 39.001 38.460 -0.130 0.000 1.314 217 Y HN 0.396 nan 8.280 nan 0.000 0.453 218 V N 1.795 121.713 119.914 0.007 0.000 2.439 218 V HA 0.633 4.754 4.120 0.001 0.000 0.282 218 V C -0.153 175.969 176.094 0.045 0.000 1.039 218 V CA -0.031 62.206 62.300 -0.105 0.000 0.913 218 V CB 1.177 32.950 31.823 -0.084 0.000 0.983 218 V HN 0.897 nan 8.190 nan 0.000 0.460 219 T N 3.765 118.261 114.554 -0.097 0.000 2.886 219 T HA 0.576 4.926 4.350 0.001 0.000 0.292 219 T C -0.304 174.307 174.700 -0.147 0.000 1.012 219 T CA -0.312 61.808 62.100 0.033 0.000 0.982 219 T CB 0.893 69.823 68.868 0.103 0.000 1.018 219 T HN 0.364 nan 8.240 nan 0.000 0.451 220 F N 1.978 121.904 119.950 -0.040 0.000 2.639 220 F HA 0.340 4.867 4.527 0.001 0.000 0.300 220 F C 1.916 177.705 175.800 -0.018 0.000 1.109 220 F CA -0.411 57.562 58.000 -0.045 0.000 1.335 220 F CB 0.307 39.270 39.000 -0.062 0.000 1.014 220 F HN 0.668 nan 8.300 nan 0.000 0.537 221 E N 0.311 120.585 120.200 0.123 0.000 2.097 221 E HA -0.235 4.115 4.350 0.001 0.000 0.196 221 E C 2.226 178.864 176.600 0.065 0.000 1.000 221 E CA 1.804 58.271 56.400 0.113 0.000 0.804 221 E CB -0.120 29.668 29.700 0.146 0.000 0.740 221 E HN 0.350 nan 8.360 nan 0.000 0.454 222 S N -1.119 114.588 115.700 0.013 0.000 2.603 222 S HA 0.063 4.534 4.470 0.001 0.000 0.229 222 S C 1.557 176.162 174.600 0.010 0.000 0.972 222 S CA 0.597 58.792 58.200 -0.008 0.000 0.935 222 S CB 0.391 63.555 63.200 -0.060 0.000 0.769 222 S HN 0.437 nan 8.310 nan 0.000 0.536 223 G N 1.377 110.206 108.800 0.049 0.000 2.195 223 G HA2 -0.211 3.749 3.960 0.001 0.000 0.224 223 G HA3 -0.211 3.749 3.960 0.001 0.000 0.224 223 G C 0.052 175.016 174.900 0.106 0.000 0.990 223 G CA -0.105 45.039 45.100 0.073 0.000 0.639 223 G HN 0.953 nan 8.290 nan 0.000 0.514 224 R N -0.691 119.836 120.500 0.044 0.000 2.781 224 R HA 0.706 5.047 4.340 0.001 0.000 0.268 224 R C 0.098 176.155 176.300 -0.406 0.000 1.047 224 R CA -0.085 56.012 56.100 -0.005 0.000 0.925 224 R CB 0.244 30.531 30.300 -0.022 0.000 1.246 224 R HN 0.798 nan 8.270 nan 0.000 0.456 225 S N 0.127 115.386 115.700 -0.735 0.000 2.562 225 S HA 0.598 5.069 4.470 0.001 0.000 0.281 225 S C -0.045 174.181 174.600 -0.623 0.000 1.333 225 S CA -0.124 57.385 58.200 -1.151 0.000 1.052 225 S CB 1.182 63.747 63.200 -1.059 0.000 0.884 225 S HN 0.834 nan 8.310 nan 0.000 0.506 226 A N 2.836 125.309 122.820 -0.577 0.000 2.549 226 A HA 0.696 5.016 4.320 0.001 0.000 0.297 226 A C -0.958 176.365 177.584 -0.436 0.000 1.061 226 A CA -0.928 50.854 52.037 -0.426 0.000 0.690 226 A CB 1.111 19.909 19.000 -0.337 0.000 1.287 226 A HN 0.845 nan 8.150 nan 0.000 0.402 227 L N 2.120 123.083 121.223 -0.432 0.000 2.282 227 L HA 0.697 5.038 4.340 0.001 0.000 0.288 227 L C -0.157 176.438 176.870 -0.459 0.000 1.033 227 L CA -0.792 53.776 54.840 -0.453 0.000 0.807 227 L CB 1.663 43.410 42.059 -0.521 0.000 1.209 227 L HN 0.709 nan 8.230 nan 0.000 0.423 228 V N 1.277 120.868 119.914 -0.538 0.000 3.040 228 V HA 0.651 4.771 4.120 0.001 0.000 0.312 228 V C -0.610 175.198 176.094 -0.477 0.000 1.115 228 V CA -0.757 61.230 62.300 -0.522 0.000 0.998 228 V CB 2.372 33.824 31.823 -0.619 0.000 1.042 228 V HN 0.549 nan 8.190 nan 0.000 0.433 229 I N 2.213 122.613 120.570 -0.284 0.000 2.436 229 I HA 0.539 4.710 4.170 0.001 0.000 0.289 229 I C -0.443 175.627 176.117 -0.077 0.000 1.010 229 I CA -0.330 60.906 61.300 -0.106 0.000 1.098 229 I CB 1.868 39.899 38.000 0.052 0.000 1.266 229 I HN 0.836 nan 8.210 nan 0.000 0.434 230 Q N 4.436 124.239 119.800 0.004 0.000 2.322 230 Q HA 0.414 4.754 4.340 0.001 0.000 0.265 230 Q C -1.099 174.933 176.000 0.054 0.000 0.985 230 Q CA -0.584 55.245 55.803 0.042 0.000 0.849 230 Q CB 1.772 30.596 28.738 0.144 0.000 1.274 230 Q HN 0.597 nan 8.270 nan 0.000 0.449 231 T N 5.385 119.963 114.554 0.040 0.000 2.737 231 T HA 0.113 4.464 4.350 0.001 0.000 0.296 231 T C 1.098 175.833 174.700 0.058 0.000 0.922 231 T CA -0.431 61.697 62.100 0.045 0.000 1.079 231 T CB 0.579 69.467 68.868 0.034 0.000 0.892 231 T HN 0.521 nan 8.240 nan 0.000 0.514 232 L N 3.355 124.625 121.223 0.078 0.000 2.046 232 L HA -0.035 4.306 4.340 0.001 0.000 0.208 232 L C 2.683 179.602 176.870 0.082 0.000 1.077 232 L CA 1.726 56.632 54.840 0.109 0.000 0.747 232 L CB -1.340 40.824 42.059 0.175 0.000 0.896 232 L HN 0.805 nan 8.230 nan 0.000 0.432 233 A N 0.651 123.508 122.820 0.062 0.000 1.883 233 A HA -0.235 4.086 4.320 0.001 0.000 0.217 233 A C 1.896 179.493 177.584 0.022 0.000 1.186 233 A CA 2.234 54.291 52.037 0.034 0.000 0.624 233 A CB -0.707 18.312 19.000 0.031 0.000 0.822 233 A HN 0.662 nan 8.150 nan 0.000 0.444 234 N N -3.263 115.453 118.700 0.026 0.000 2.227 234 N HA 0.311 5.051 4.740 0.001 0.000 0.196 234 N C 0.957 176.482 175.510 0.024 0.000 1.142 234 N CA 1.149 54.210 53.050 0.019 0.000 0.887 234 N CB 0.021 38.516 38.487 0.014 0.000 1.022 234 N HN 0.862 nan 8.380 nan 0.000 0.500 235 G N -0.609 108.212 108.800 0.035 0.000 2.159 235 G HA2 -0.186 3.775 3.960 0.001 0.000 0.256 235 G HA3 -0.186 3.775 3.960 0.001 0.000 0.256 235 G C 0.271 175.188 174.900 0.028 0.000 0.977 235 G CA 0.095 45.220 45.100 0.042 0.000 0.652 235 G HN 0.806 nan 8.290 nan 0.000 0.531 236 A N -0.293 122.537 122.820 0.018 0.000 2.511 236 A HA 0.586 4.907 4.320 0.001 0.000 0.242 236 A C 0.431 178.008 177.584 -0.011 0.000 1.069 236 A CA 0.702 52.740 52.037 0.002 0.000 0.763 236 A CB 0.809 19.810 19.000 0.002 0.000 1.001 236 A HN 1.209 nan 8.150 nan 0.000 0.498 237 V N 4.296 124.189 119.914 -0.036 0.000 2.378 237 V HA 0.391 4.512 4.120 0.001 0.000 0.288 237 V C 0.420 176.459 176.094 -0.092 0.000 1.016 237 V CA -0.596 61.656 62.300 -0.079 0.000 0.840 237 V CB 1.241 32.998 31.823 -0.111 0.000 0.994 237 V HN 0.961 nan 8.190 nan 0.000 0.431 238 R N 4.119 124.558 120.500 -0.101 0.000 2.265 238 R HA 0.360 4.700 4.340 0.001 0.000 0.319 238 R C -0.514 175.690 176.300 -0.161 0.000 1.006 238 R CA -0.665 55.373 56.100 -0.103 0.000 0.880 238 R CB 0.909 31.169 30.300 -0.066 0.000 1.077 238 R HN 0.622 nan 8.270 nan 0.000 0.454 239 Q N 3.336 123.039 119.800 -0.161 0.000 2.293 239 Q HA 0.073 4.414 4.340 0.001 0.000 0.263 239 Q C 0.566 176.436 176.000 -0.216 0.000 1.002 239 Q CA -0.029 55.650 55.803 -0.206 0.000 0.910 239 Q CB 1.879 30.505 28.738 -0.187 0.000 1.185 239 Q HN 0.550 nan 8.270 nan 0.000 0.401 240 V N 1.106 120.854 119.914 -0.277 0.000 2.521 240 V HA 0.276 4.397 4.120 0.001 0.000 0.239 240 V C 0.340 176.237 176.094 -0.329 0.000 1.053 240 V CA 1.260 63.384 62.300 -0.294 0.000 1.073 240 V CB 0.354 31.951 31.823 -0.376 0.000 0.746 240 V HN 0.791 nan 8.190 nan 0.000 0.476 241 A N -1.000 121.585 122.820 -0.393 0.000 2.532 241 A HA 0.676 4.997 4.320 0.001 0.000 0.296 241 A C -0.470 176.886 177.584 -0.379 0.000 1.058 241 A CA 0.118 51.925 52.037 -0.383 0.000 0.729 241 A CB 1.761 20.592 19.000 -0.283 0.000 1.285 241 A HN 0.024 nan 8.150 nan 0.000 0.396 242 S N 2.135 117.562 115.700 -0.455 0.000 2.407 242 S HA 0.539 5.010 4.470 0.001 0.000 0.166 242 S C -0.792 173.600 174.600 -0.346 0.000 1.445 242 S CA -0.323 57.668 58.200 -0.348 0.000 1.260 242 S CB -0.709 62.307 63.200 -0.307 0.000 1.401 242 S HN 0.479 nan 8.310 nan 0.000 0.379 243 F N 2.320 122.155 119.950 -0.192 0.000 2.440 243 F HA 0.403 4.930 4.527 0.001 0.000 0.323 243 F C -1.660 174.069 175.800 -0.119 0.000 1.192 243 F CA -1.727 56.186 58.000 -0.145 0.000 1.252 243 F CB -0.040 38.866 39.000 -0.156 0.000 1.214 243 F HN 0.236 nan 8.300 nan 0.000 0.578 244 P HA 0.110 nan 4.420 nan 0.000 0.267 244 P C -0.521 176.817 177.300 0.063 0.000 1.200 244 P CA 0.372 63.508 63.100 0.059 0.000 0.772 244 P CB 0.484 32.220 31.700 0.060 0.000 0.855 245 R N -1.207 119.323 120.500 0.051 0.000 4.061 245 R HA -0.226 4.114 4.340 0.001 0.000 0.344 245 R C 0.195 176.549 176.300 0.090 0.000 0.241 245 R CA 0.154 56.303 56.100 0.080 0.000 1.129 245 R CB -1.671 28.679 30.300 0.084 0.000 1.090 245 R HN 0.649 nan 8.270 nan 0.000 0.518 246 H N 1.782 120.870 119.070 0.030 0.000 2.610 246 H HA 0.329 4.886 4.556 0.001 0.000 0.336 246 H C -0.514 174.814 175.328 -0.001 0.000 1.087 246 H CA 0.097 56.157 56.048 0.022 0.000 1.405 246 H CB 0.606 30.409 29.762 0.068 0.000 1.460 246 H HN 0.253 nan 8.280 nan 0.000 0.538 247 N N 3.573 121.897 118.700 -0.627 0.000 2.491 247 N HA 0.406 5.146 4.740 0.001 0.000 0.274 247 N C -0.789 174.352 175.510 -0.614 0.000 1.023 247 N CA -0.332 52.465 53.050 -0.421 0.000 0.902 247 N CB 2.092 40.366 38.487 -0.355 0.000 1.267 247 N HN 0.786 nan 8.380 nan 0.000 0.503 248 G N -0.191 108.477 108.800 -0.221 0.000 2.682 248 G HA2 0.568 4.529 3.960 0.001 0.000 0.303 248 G HA3 0.568 4.529 3.960 0.001 0.000 0.303 248 G C -0.828 174.144 174.900 0.120 0.000 1.341 248 G CA -0.061 45.009 45.100 -0.050 0.000 0.784 248 G HN 0.546 nan 8.290 nan 0.000 0.497 249 A N -0.002 122.896 122.820 0.130 0.000 2.466 249 A HA -0.032 4.288 4.320 0.001 0.000 0.295 249 A C -1.746 175.923 177.584 0.142 0.000 1.465 249 A CA 0.975 53.096 52.037 0.141 0.000 0.744 249 A CB -1.762 17.340 19.000 0.171 0.000 1.098 249 A HN 0.681 nan 8.150 nan 0.000 0.402 250 P HA 0.572 nan 4.420 nan 0.000 0.276 250 P C -0.302 177.088 177.300 0.151 0.000 1.244 250 P CA 0.435 63.600 63.100 0.109 0.000 0.801 250 P CB 1.549 33.235 31.700 -0.023 0.000 1.006 251 A N 1.786 124.717 122.820 0.185 0.000 2.500 251 A HA 0.549 4.870 4.320 0.001 0.000 0.291 251 A C -1.134 176.747 177.584 0.495 0.000 1.048 251 A CA -0.518 51.734 52.037 0.358 0.000 0.791 251 A CB 0.242 19.451 19.000 0.349 0.000 1.309 251 A HN 0.288 nan 8.150 nan 0.000 0.397 252 F N 2.185 122.350 119.950 0.358 0.000 2.399 252 F HA 0.417 4.944 4.527 0.001 0.000 0.342 252 F C 1.562 177.220 175.800 -0.237 0.000 1.106 252 F CA 0.617 58.709 58.000 0.153 0.000 1.196 252 F CB 1.501 40.554 39.000 0.088 0.000 1.163 252 F HN 0.640 nan 8.300 nan 0.000 0.547 253 S N 3.053 118.384 115.700 -0.616 0.000 2.572 253 S HA 0.160 4.631 4.470 0.001 0.000 0.279 253 S C -1.964 172.340 174.600 -0.493 0.000 1.341 253 S CA -1.126 56.230 58.200 -1.407 0.000 1.043 253 S CB 1.065 63.341 63.200 -1.540 0.000 0.887 253 S HN 0.381 nan 8.310 nan 0.000 0.516 254 P HA -0.143 nan 4.420 nan 0.000 0.217 254 P C 0.862 178.098 177.300 -0.107 0.000 1.148 254 P CA 1.494 64.519 63.100 -0.125 0.000 0.828 254 P CB -0.158 31.511 31.700 -0.051 0.000 0.783 255 D N -1.897 118.410 120.400 -0.155 0.000 2.347 255 D HA 0.039 4.679 4.640 0.001 0.000 0.213 255 D C 1.501 177.759 176.300 -0.069 0.000 0.985 255 D CA 0.944 54.889 54.000 -0.092 0.000 0.879 255 D CB -0.976 39.774 40.800 -0.083 0.000 0.919 255 D HN 0.239 nan 8.370 nan 0.000 0.526 256 G N -0.102 108.651 108.800 -0.078 0.000 2.176 256 G HA2 -0.343 3.617 3.960 0.001 0.000 0.253 256 G HA3 -0.343 3.617 3.960 0.001 0.000 0.253 256 G C 1.139 176.056 174.900 0.028 0.000 0.979 256 G CA 0.870 45.969 45.100 -0.002 0.000 0.641 256 G HN 0.709 nan 8.290 nan 0.000 0.530 257 S N -1.122 114.562 115.700 -0.027 0.000 2.486 257 S HA 0.432 4.902 4.470 0.001 0.000 0.220 257 S C 0.787 175.400 174.600 0.022 0.000 1.011 257 S CA 1.046 59.247 58.200 0.001 0.000 0.921 257 S CB 0.556 63.746 63.200 -0.017 0.000 0.785 257 S HN 0.561 nan 8.310 nan 0.000 0.517 258 K N 0.155 120.542 120.400 -0.022 0.000 2.435 258 K HA 0.632 4.952 4.320 0.001 0.000 0.251 258 K C -2.049 174.612 176.600 0.102 0.000 0.954 258 K CA -0.792 55.525 56.287 0.050 0.000 0.820 258 K CB 2.188 34.730 32.500 0.070 0.000 1.292 258 K HN 0.113 nan 8.250 nan 0.000 0.436 259 L N 1.733 123.064 121.223 0.180 0.000 2.349 259 L HA 0.613 4.954 4.340 0.001 0.000 0.278 259 L C -1.135 175.951 176.870 0.360 0.000 0.996 259 L CA -0.182 54.753 54.840 0.158 0.000 0.825 259 L CB 1.554 43.566 42.059 -0.079 0.000 1.243 259 L HN 0.811 nan 8.230 nan 0.000 0.412 260 A N 4.527 127.591 122.820 0.408 0.000 2.295 260 A HA 0.898 5.219 4.320 0.001 0.000 0.318 260 A C -0.965 176.704 177.584 0.142 0.000 1.134 260 A CA -0.254 51.830 52.037 0.078 0.000 0.827 260 A CB 0.462 19.342 19.000 -0.200 0.000 1.136 260 A HN 0.818 nan 8.150 nan 0.000 0.493 261 F N -1.956 117.988 119.950 -0.008 0.000 2.858 261 F HA 0.737 5.265 4.527 0.001 0.000 0.319 261 F C -0.427 175.394 175.800 0.034 0.000 1.166 261 F CA -0.789 57.207 58.000 -0.006 0.000 0.899 261 F CB 0.931 39.908 39.000 -0.038 0.000 1.332 261 F HN 0.831 nan 8.300 nan 0.000 0.461 262 A N 1.532 124.518 122.820 0.277 0.000 2.350 262 A HA 0.911 5.231 4.320 0.001 0.000 0.324 262 A C -1.563 176.182 177.584 0.269 0.000 1.118 262 A CA -0.854 51.313 52.037 0.217 0.000 0.783 262 A CB 1.314 20.416 19.000 0.171 0.000 1.236 262 A HN 0.799 nan 8.150 nan 0.000 0.457 263 L N 1.606 122.954 121.223 0.207 0.000 2.408 263 L HA 0.464 4.804 4.340 0.001 0.000 0.268 263 L C 0.873 177.807 176.870 0.106 0.000 0.986 263 L CA -0.487 54.376 54.840 0.039 0.000 0.820 263 L CB 2.569 44.373 42.059 -0.424 0.000 1.303 263 L HN 0.839 nan 8.230 nan 0.000 0.411 264 S N -0.454 115.307 115.700 0.102 0.000 2.572 264 S HA 0.004 4.475 4.470 0.001 0.000 0.228 264 S C 1.280 175.913 174.600 0.054 0.000 0.963 264 S CA -0.368 57.890 58.200 0.096 0.000 0.939 264 S CB -0.157 63.115 63.200 0.121 0.000 0.804 264 S HN 0.770 nan 8.310 nan 0.000 0.480 265 K N 1.831 122.234 120.400 0.006 0.000 2.160 265 K HA -0.176 4.145 4.320 0.001 0.000 0.206 265 K C 1.808 178.415 176.600 0.011 0.000 1.047 265 K CA 2.020 58.304 56.287 -0.004 0.000 0.930 265 K CB -1.455 31.000 32.500 -0.075 0.000 0.720 265 K HN 0.505 nan 8.250 nan 0.000 0.450 266 T N -3.685 110.882 114.554 0.022 0.000 3.085 266 T HA 0.218 4.569 4.350 0.001 0.000 0.263 266 T C 1.502 176.214 174.700 0.020 0.000 1.127 266 T CA 0.554 62.669 62.100 0.024 0.000 1.103 266 T CB 0.207 69.094 68.868 0.033 0.000 0.921 266 T HN 0.572 nan 8.240 nan 0.000 0.510 267 G N 0.506 109.321 108.800 0.026 0.000 2.336 267 G HA2 -0.024 3.937 3.960 0.001 0.000 0.194 267 G HA3 -0.024 3.937 3.960 0.001 0.000 0.194 267 G C 0.182 175.096 174.900 0.024 0.000 0.999 267 G CA 0.109 45.222 45.100 0.023 0.000 0.669 267 G HN 1.457 nan 8.290 nan 0.000 0.482 268 S N -0.734 114.983 115.700 0.028 0.000 2.596 268 S HA 0.738 5.209 4.470 0.001 0.000 0.270 268 S C -0.560 174.066 174.600 0.044 0.000 1.155 268 S CA -0.907 57.310 58.200 0.027 0.000 0.827 268 S CB 1.626 64.832 63.200 0.009 0.000 1.130 268 S HN 0.797 nan 8.310 nan 0.000 0.467 269 L N 2.097 123.348 121.223 0.047 0.000 2.462 269 L HA 0.367 4.708 4.340 0.001 0.000 0.272 269 L C 0.140 177.027 176.870 0.030 0.000 1.166 269 L CA 0.174 55.056 54.840 0.069 0.000 0.880 269 L CB -0.238 41.864 42.059 0.071 0.000 1.142 269 L HN 0.695 nan 8.230 nan 0.000 0.473 270 N N 2.383 121.117 118.700 0.057 0.000 2.321 270 N HA 0.604 5.345 4.740 0.001 0.000 0.290 270 N C -1.309 174.127 175.510 -0.124 0.000 1.212 270 N CA -0.849 52.143 53.050 -0.097 0.000 0.767 270 N CB 1.887 40.265 38.487 -0.180 0.000 1.494 270 N HN 0.333 nan 8.380 nan 0.000 0.479 271 L N 1.707 122.684 121.223 -0.411 0.000 2.334 271 L HA 0.485 4.826 4.340 0.001 0.000 0.277 271 L C -1.042 175.418 176.870 -0.683 0.000 1.075 271 L CA -0.332 54.241 54.840 -0.446 0.000 0.804 271 L CB 0.306 42.005 42.059 -0.600 0.000 1.174 271 L HN 0.504 nan 8.230 nan 0.000 0.438 272 Y N 0.986 120.926 120.300 -0.600 0.000 2.553 272 Y HA 0.615 5.166 4.550 0.001 0.000 0.347 272 Y C -0.377 175.028 175.900 -0.825 0.000 1.019 272 Y CA -0.935 56.748 58.100 -0.694 0.000 1.032 272 Y CB 2.462 40.425 38.460 -0.828 0.000 1.284 272 Y HN 0.104 nan 8.280 nan 0.000 0.466 273 V N 3.595 123.308 119.914 -0.334 0.000 2.638 273 V HA 0.432 4.552 4.120 0.001 0.000 0.306 273 V C -0.620 175.496 176.094 0.036 0.000 1.052 273 V CA -0.888 61.323 62.300 -0.149 0.000 0.885 273 V CB 1.938 33.769 31.823 0.013 0.000 0.999 273 V HN 0.805 nan 8.190 nan 0.000 0.424 274 M N 3.373 123.097 119.600 0.206 0.000 2.336 274 M HA 0.551 5.032 4.480 0.001 0.000 0.342 274 M C -0.761 175.639 176.300 0.166 0.000 1.128 274 M CA -0.521 54.925 55.300 0.243 0.000 1.016 274 M CB 1.489 34.299 32.600 0.351 0.000 1.665 274 M HN 0.784 nan 8.290 nan 0.000 0.445 275 D N 4.105 124.578 120.400 0.122 0.000 2.336 275 D HA 0.178 4.819 4.640 0.001 0.000 0.249 275 D C 0.729 177.079 176.300 0.083 0.000 1.213 275 D CA -0.032 54.023 54.000 0.092 0.000 0.870 275 D CB 0.535 41.377 40.800 0.071 0.000 1.076 275 D HN 0.740 nan 8.370 nan 0.000 0.483 276 L N 3.465 124.737 121.223 0.083 0.000 2.131 276 L HA -0.115 4.226 4.340 0.001 0.000 0.210 276 L C 2.334 179.241 176.870 0.061 0.000 1.092 276 L CA 1.178 56.066 54.840 0.080 0.000 0.759 276 L CB -0.329 41.797 42.059 0.112 0.000 0.903 276 L HN 0.547 nan 8.230 nan 0.000 0.435 277 A N -0.244 122.607 122.820 0.052 0.000 1.930 277 A HA -0.179 4.142 4.320 0.001 0.000 0.217 277 A C 2.489 180.093 177.584 0.034 0.000 1.175 277 A CA 1.995 54.056 52.037 0.039 0.000 0.627 277 A CB -0.402 18.618 19.000 0.034 0.000 0.815 277 A HN 0.505 nan 8.150 nan 0.000 0.443 278 S N -3.245 112.478 115.700 0.038 0.000 2.499 278 S HA 0.414 4.885 4.470 0.001 0.000 0.225 278 S C 1.538 176.159 174.600 0.035 0.000 1.050 278 S CA 1.195 59.416 58.200 0.033 0.000 0.928 278 S CB 0.115 63.336 63.200 0.036 0.000 0.803 278 S HN 1.877 nan 8.310 nan 0.000 0.506 279 G N 0.959 109.787 108.800 0.047 0.000 2.175 279 G HA2 -0.229 3.732 3.960 0.001 0.000 0.244 279 G HA3 -0.229 3.732 3.960 0.001 0.000 0.244 279 G C -0.142 174.803 174.900 0.075 0.000 0.982 279 G CA 0.036 45.166 45.100 0.049 0.000 0.641 279 G HN 0.609 nan 8.290 nan 0.000 0.527 280 Q N -0.030 119.814 119.800 0.074 0.000 2.337 280 Q HA 0.534 4.875 4.340 0.001 0.000 0.270 280 Q C 0.250 176.320 176.000 0.116 0.000 1.002 280 Q CA 0.418 56.271 55.803 0.084 0.000 0.888 280 Q CB 1.009 29.786 28.738 0.064 0.000 1.222 280 Q HN 0.536 nan 8.270 nan 0.000 0.400 281 I N 2.577 123.228 120.570 0.135 0.000 2.404 281 I HA 0.401 4.572 4.170 0.001 0.000 0.293 281 I C -0.163 176.021 176.117 0.112 0.000 0.992 281 I CA -0.613 60.785 61.300 0.163 0.000 1.149 281 I CB 1.559 39.703 38.000 0.242 0.000 1.315 281 I HN 0.400 nan 8.210 nan 0.000 0.446 282 R N 4.181 124.725 120.500 0.073 0.000 2.637 282 R HA 0.392 4.733 4.340 0.001 0.000 0.291 282 R C -0.766 175.497 176.300 -0.063 0.000 0.963 282 R CA -0.814 55.294 56.100 0.012 0.000 0.901 282 R CB 2.140 32.430 30.300 -0.017 0.000 1.160 282 R HN 0.541 nan 8.270 nan 0.000 0.457 283 Q N 1.982 121.691 119.800 -0.152 0.000 2.288 283 Q HA 0.154 4.495 4.340 0.001 0.000 0.258 283 Q C -0.045 175.696 176.000 -0.433 0.000 0.957 283 Q CA -0.251 55.245 55.803 -0.513 0.000 0.919 283 Q CB 1.391 29.850 28.738 -0.465 0.000 1.185 283 Q HN 0.514 nan 8.270 nan 0.000 0.408 284 V N 2.460 122.043 119.914 -0.551 0.000 2.581 284 V HA 0.032 4.152 4.120 0.001 0.000 0.240 284 V C 0.850 176.704 176.094 -0.400 0.000 1.054 284 V CA 1.446 63.502 62.300 -0.406 0.000 1.076 284 V CB 0.683 32.255 31.823 -0.418 0.000 0.748 284 V HN 0.957 nan 8.190 nan 0.000 0.474 285 T N -0.308 113.946 114.554 -0.500 0.000 2.940 285 T HA 0.666 5.017 4.350 0.001 0.000 0.288 285 T C -1.135 173.354 174.700 -0.352 0.000 1.033 285 T CA -0.621 61.245 62.100 -0.390 0.000 1.033 285 T CB 2.332 70.945 68.868 -0.424 0.000 1.079 285 T HN 0.409 nan 8.240 nan 0.000 0.496 286 D N -1.190 119.071 120.400 -0.231 0.000 2.579 286 D HA 0.703 5.344 4.640 0.001 0.000 0.257 286 D C 0.202 176.432 176.300 -0.117 0.000 1.176 286 D CA -0.150 53.746 54.000 -0.172 0.000 0.914 286 D CB 1.216 41.930 40.800 -0.144 0.000 1.431 286 D HN 1.336 nan 8.370 nan 0.000 0.454 287 G N -0.251 108.500 108.800 -0.083 0.000 2.462 287 G HA2 -0.061 3.899 3.960 0.001 0.000 0.685 287 G HA3 -0.061 3.899 3.960 0.001 0.000 0.685 287 G C -0.154 174.717 174.900 -0.047 0.000 1.295 287 G CA -0.480 44.584 45.100 -0.059 0.000 0.941 287 G HN 0.548 nan 8.290 nan 0.000 0.554 288 R N -0.078 120.401 120.500 -0.035 0.000 2.317 288 R HA 0.281 4.621 4.340 0.001 0.000 0.208 288 R C 1.695 177.982 176.300 -0.022 0.000 0.914 288 R CA 0.687 56.773 56.100 -0.023 0.000 1.060 288 R CB 0.185 30.476 30.300 -0.015 0.000 1.015 288 R HN 0.740 nan 8.270 nan 0.000 0.498 289 S N 0.018 115.697 115.700 -0.035 0.000 2.645 289 S HA 0.202 4.673 4.470 0.001 0.000 0.266 289 S C -0.109 174.476 174.600 -0.025 0.000 1.258 289 S CA -0.873 57.307 58.200 -0.034 0.000 0.990 289 S CB 1.027 64.193 63.200 -0.058 0.000 0.967 289 S HN 0.070 nan 8.310 nan 0.000 0.556 290 N N 1.482 120.174 118.700 -0.012 0.000 2.426 290 N HA 0.378 5.118 4.740 0.001 0.000 0.275 290 N C -1.206 174.318 175.510 0.024 0.000 1.019 290 N CA -0.505 52.549 53.050 0.007 0.000 0.941 290 N CB 0.594 39.090 38.487 0.015 0.000 1.123 290 N HN 0.511 nan 8.380 nan 0.000 0.486 291 N N 1.368 120.086 118.700 0.031 0.000 2.461 291 N HA 0.375 5.116 4.740 0.001 0.000 0.284 291 N C -1.010 174.542 175.510 0.070 0.000 1.049 291 N CA -0.257 52.847 53.050 0.090 0.000 0.889 291 N CB 2.209 40.668 38.487 -0.047 0.000 1.365 291 N HN 0.451 nan 8.380 nan 0.000 0.499 292 T N -0.405 114.244 114.554 0.159 0.000 2.645 292 T HA 0.231 4.582 4.350 0.001 0.000 0.300 292 T C -1.212 173.587 174.700 0.164 0.000 1.210 292 T CA -0.245 61.930 62.100 0.125 0.000 1.034 292 T CB 0.488 69.427 68.868 0.118 0.000 1.537 292 T HN 0.603 nan 8.240 nan 0.000 0.492 293 E N 0.853 121.139 120.200 0.143 0.000 2.320 293 E HA -0.112 4.239 4.350 0.001 0.000 0.234 293 E C -2.507 174.171 176.600 0.129 0.000 1.183 293 E CA 0.228 56.715 56.400 0.144 0.000 0.713 293 E CB -1.131 28.656 29.700 0.144 0.000 1.226 293 E HN 0.410 nan 8.360 nan 0.000 0.382 294 P HA 0.039 nan 4.420 nan 0.000 0.271 294 P C -0.201 177.086 177.300 -0.021 0.000 1.218 294 P CA 0.243 63.341 63.100 -0.003 0.000 0.780 294 P CB 1.643 33.243 31.700 -0.166 0.000 0.901 295 T N 2.015 116.528 114.554 -0.068 0.000 2.933 295 T HA 0.464 4.815 4.350 0.001 0.000 0.305 295 T C -1.562 173.073 174.700 -0.108 0.000 1.092 295 T CA -0.500 61.581 62.100 -0.031 0.000 1.008 295 T CB 0.420 69.293 68.868 0.009 0.000 1.102 295 T HN 0.204 nan 8.240 nan 0.000 0.469 296 W N 3.362 124.678 121.300 0.027 0.000 2.316 296 W HA 0.610 5.271 4.660 0.001 0.000 0.321 296 W C -0.017 176.472 176.519 -0.050 0.000 1.203 296 W CA -0.755 56.624 57.345 0.058 0.000 1.214 296 W CB 0.443 29.957 29.460 0.091 0.000 1.169 296 W HN 0.528 nan 8.180 nan 0.000 0.561 297 F N 3.160 123.291 119.950 0.301 0.000 2.403 297 F HA 0.153 4.681 4.527 0.001 0.000 0.320 297 F C -0.880 175.038 175.800 0.197 0.000 1.176 297 F CA -1.688 56.424 58.000 0.187 0.000 1.206 297 F CB 0.092 39.175 39.000 0.139 0.000 1.235 297 F HN 0.221 nan 8.300 nan 0.000 0.565 298 P HA -0.166 nan 4.420 nan 0.000 0.221 298 P C 0.595 177.986 177.300 0.151 0.000 1.145 298 P CA 1.312 64.508 63.100 0.161 0.000 0.795 298 P CB -0.078 31.692 31.700 0.117 0.000 0.775 299 D N -2.075 118.444 120.400 0.199 0.000 2.363 299 D HA -0.023 4.618 4.640 0.001 0.000 0.226 299 D C 0.336 176.720 176.300 0.141 0.000 1.020 299 D CA 0.315 54.401 54.000 0.144 0.000 0.892 299 D CB -0.958 39.918 40.800 0.128 0.000 0.900 299 D HN -0.123 nan 8.370 nan 0.000 0.531 300 S N -0.790 115.023 115.700 0.189 0.000 3.521 300 S HA -0.193 4.278 4.470 0.001 0.000 0.328 300 S C 0.760 175.539 174.600 0.298 0.000 1.165 300 S CA 1.032 59.282 58.200 0.083 0.000 0.941 300 S CB -1.079 62.020 63.200 -0.169 0.000 0.951 300 S HN 0.467 nan 8.310 nan 0.000 0.539 301 Q N -0.651 119.386 119.800 0.394 0.000 2.254 301 Q HA 0.279 4.619 4.340 0.001 0.000 0.259 301 Q C 0.142 176.301 176.000 0.265 0.000 0.815 301 Q CA 0.222 56.206 55.803 0.302 0.000 0.961 301 Q CB 0.380 29.208 28.738 0.149 0.000 1.140 301 Q HN 0.583 nan 8.270 nan 0.000 0.502 302 N N 0.695 119.573 118.700 0.298 0.000 2.272 302 N HA 0.542 5.283 4.740 0.001 0.000 0.305 302 N C -0.899 174.801 175.510 0.316 0.000 1.103 302 N CA -0.296 52.858 53.050 0.175 0.000 0.791 302 N CB 2.296 40.738 38.487 -0.076 0.000 1.356 302 N HN -0.039 nan 8.380 nan 0.000 0.486 303 L N 1.041 122.363 121.223 0.165 0.000 2.354 303 L HA 0.724 5.064 4.340 0.001 0.000 0.269 303 L C 0.058 177.165 176.870 0.395 0.000 1.005 303 L CA -0.893 54.003 54.840 0.093 0.000 0.819 303 L CB 1.889 43.787 42.059 -0.269 0.000 1.311 303 L HN 0.473 nan 8.230 nan 0.000 0.423 304 A N 2.345 125.350 122.820 0.308 0.000 2.306 304 A HA 0.957 5.277 4.320 0.001 0.000 0.330 304 A C -0.929 176.819 177.584 0.273 0.000 1.146 304 A CA -0.309 51.895 52.037 0.278 0.000 0.827 304 A CB 1.016 20.054 19.000 0.064 0.000 1.178 304 A HN 0.658 nan 8.150 nan 0.000 0.490 305 F N -1.843 118.131 119.950 0.040 0.000 2.807 305 F HA 0.668 5.196 4.527 0.001 0.000 0.316 305 F C -0.658 175.181 175.800 0.065 0.000 1.162 305 F CA -0.799 57.210 58.000 0.015 0.000 0.910 305 F CB 1.014 39.993 39.000 -0.035 0.000 1.314 305 F HN 0.390 nan 8.300 nan 0.000 0.454 306 T N 1.455 116.094 114.554 0.142 0.000 2.795 306 T HA 0.601 4.952 4.350 0.001 0.000 0.282 306 T C -0.841 173.920 174.700 0.102 0.000 0.980 306 T CA -0.617 61.511 62.100 0.046 0.000 1.012 306 T CB 1.358 70.269 68.868 0.070 0.000 0.936 306 T HN 0.796 nan 8.240 nan 0.000 0.457 307 S N 1.063 116.766 115.700 0.004 0.000 2.548 307 S HA 0.437 4.907 4.470 0.001 0.000 0.286 307 S C -0.391 174.201 174.600 -0.013 0.000 1.098 307 S CA -0.853 57.316 58.200 -0.052 0.000 0.930 307 S CB 1.187 64.143 63.200 -0.406 0.000 1.070 307 S HN 0.780 nan 8.310 nan 0.000 0.480 308 D N 2.235 122.622 120.400 -0.021 0.000 2.358 308 D HA 0.066 4.706 4.640 0.001 0.000 0.224 308 D C 1.156 177.446 176.300 -0.016 0.000 1.123 308 D CA -0.072 53.927 54.000 -0.002 0.000 0.833 308 D CB -0.055 40.747 40.800 0.004 0.000 0.946 308 D HN 0.603 nan 8.370 nan 0.000 0.505 309 Q N 0.344 120.101 119.800 -0.072 0.000 2.152 309 Q HA -0.165 4.175 4.340 0.001 0.000 0.206 309 Q C 1.513 177.521 176.000 0.014 0.000 0.985 309 Q CA 1.746 57.506 55.803 -0.071 0.000 0.863 309 Q CB -0.037 28.575 28.738 -0.210 0.000 0.904 309 Q HN 0.406 nan 8.270 nan 0.000 0.422 310 A N -1.200 121.662 122.820 0.070 0.000 2.275 310 A HA 0.409 4.729 4.320 0.001 0.000 0.212 310 A C 1.061 178.671 177.584 0.042 0.000 1.201 310 A CA 0.926 53.009 52.037 0.077 0.000 0.843 310 A CB 0.210 19.265 19.000 0.091 0.000 0.873 310 A HN 0.593 nan 8.150 nan 0.000 0.492 311 G N -0.270 108.548 108.800 0.029 0.000 2.130 311 G HA2 -0.145 3.816 3.960 0.001 0.000 0.222 311 G HA3 -0.145 3.816 3.960 0.001 0.000 0.222 311 G C 0.038 174.946 174.900 0.014 0.000 1.694 311 G CA -0.355 44.756 45.100 0.019 0.000 1.432 311 G HN 0.474 nan 8.290 nan 0.000 0.476 312 R N 2.038 122.543 120.500 0.009 0.000 2.594 312 R HA 0.414 4.755 4.340 0.001 0.000 0.272 312 R C -2.342 173.959 176.300 0.003 0.000 1.074 312 R CA -1.106 54.996 56.100 0.003 0.000 1.105 312 R CB 0.294 30.592 30.300 -0.003 0.000 1.008 312 R HN 0.213 nan 8.270 nan 0.000 0.472 313 P HA -0.096 nan 4.420 nan 0.000 0.264 313 P C -0.736 176.554 177.300 -0.017 0.000 1.183 313 P CA 0.683 63.788 63.100 0.009 0.000 0.763 313 P CB 0.636 32.341 31.700 0.008 0.000 0.807 314 Q N 0.918 120.718 119.800 -0.000 0.000 2.495 314 Q HA 0.471 4.812 4.340 0.001 0.000 0.287 314 Q C -1.021 174.909 176.000 -0.118 0.000 1.078 314 Q CA -0.976 54.753 55.803 -0.124 0.000 0.793 314 Q CB 1.945 30.508 28.738 -0.291 0.000 1.459 314 Q HN 0.075 nan 8.270 nan 0.000 0.422 315 V N 1.664 121.414 119.914 -0.272 0.000 2.465 315 V HA 0.407 4.528 4.120 0.001 0.000 0.279 315 V C -0.838 174.962 176.094 -0.490 0.000 1.045 315 V CA -0.291 61.850 62.300 -0.266 0.000 0.938 315 V CB 0.335 32.047 31.823 -0.184 0.000 0.986 315 V HN 0.569 nan 8.190 nan 0.000 0.467 316 Y N 2.727 122.652 120.300 -0.625 0.000 2.598 316 Y HA 0.615 5.165 4.550 0.001 0.000 0.340 316 Y C 0.164 175.822 175.900 -0.404 0.000 1.038 316 Y CA -0.886 56.837 58.100 -0.629 0.000 1.100 316 Y CB 2.047 39.917 38.460 -0.983 0.000 1.281 316 Y HN 0.441 nan 8.280 nan 0.000 0.488 317 K N 1.164 121.602 120.400 0.063 0.000 2.316 317 K HA 0.790 5.110 4.320 0.001 0.000 0.251 317 K C -2.120 174.645 176.600 0.275 0.000 0.934 317 K CA -0.796 55.617 56.287 0.211 0.000 0.802 317 K CB 2.244 34.795 32.500 0.085 0.000 1.171 317 K HN 0.511 nan 8.250 nan 0.000 0.426 318 V N 3.503 123.577 119.914 0.265 0.000 2.932 318 V HA 0.306 4.426 4.120 0.001 0.000 0.307 318 V C -1.370 174.742 176.094 0.031 0.000 1.147 318 V CA -0.956 61.433 62.300 0.148 0.000 0.951 318 V CB 2.049 33.958 31.823 0.143 0.000 1.031 318 V HN 0.958 nan 8.190 nan 0.000 0.426 319 N N 4.616 123.315 118.700 -0.001 0.000 2.514 319 N HA 0.234 4.974 4.740 0.001 0.000 0.277 319 N C 1.208 176.702 175.510 -0.027 0.000 1.126 319 N CA -0.010 53.035 53.050 -0.009 0.000 0.978 319 N CB 1.531 40.012 38.487 -0.009 0.000 1.106 319 N HN 0.838 nan 8.380 nan 0.000 0.461 320 I N 0.653 121.219 120.570 -0.007 0.000 2.830 320 I HA -0.059 4.112 4.170 0.001 0.000 0.263 320 I C 0.750 176.852 176.117 -0.026 0.000 1.230 320 I CA 0.699 61.978 61.300 -0.034 0.000 1.480 320 I CB -0.104 37.914 38.000 0.031 0.000 1.095 320 I HN 0.319 nan 8.210 nan 0.000 0.455 321 N N 1.609 120.307 118.700 -0.004 0.000 2.395 321 N HA 0.215 4.955 4.740 0.001 0.000 0.175 321 N C 0.838 176.335 175.510 -0.022 0.000 1.029 321 N CA 1.030 54.077 53.050 -0.005 0.000 0.897 321 N CB 0.877 39.371 38.487 0.012 0.000 0.991 321 N HN 0.591 nan 8.380 nan 0.000 0.441 322 G N -1.493 107.290 108.800 -0.028 0.000 2.338 322 G HA2 0.454 4.415 3.960 0.001 0.000 0.295 322 G HA3 0.454 4.415 3.960 0.001 0.000 0.295 322 G C -0.802 174.082 174.900 -0.026 0.000 1.461 322 G CA -0.018 45.063 45.100 -0.032 0.000 0.817 322 G HN 0.362 nan 8.290 nan 0.000 0.556 323 G N -1.400 107.386 108.800 -0.025 0.000 2.663 323 G HA2 0.513 4.473 3.960 0.001 0.000 0.686 323 G HA3 0.513 4.473 3.960 0.001 0.000 0.686 323 G C 0.237 175.132 174.900 -0.009 0.000 1.246 323 G CA 0.477 45.570 45.100 -0.011 0.000 0.795 323 G HN 2.368 nan 8.290 nan 0.000 0.627 324 A N 1.553 124.380 122.820 0.010 0.000 2.351 324 A HA 0.820 5.141 4.320 0.001 0.000 0.257 324 A C -1.429 176.198 177.584 0.072 0.000 1.087 324 A CA -0.526 51.528 52.037 0.028 0.000 0.798 324 A CB -0.044 18.978 19.000 0.037 0.000 1.033 324 A HN 0.761 nan 8.150 nan 0.000 0.488 325 P HA 0.293 nan 4.420 nan 0.000 0.275 325 P C -0.796 176.655 177.300 0.251 0.000 1.228 325 P CA -0.186 63.056 63.100 0.235 0.000 0.786 325 P CB 0.539 32.439 31.700 0.333 0.000 0.927 326 Q N 1.664 121.609 119.800 0.242 0.000 2.331 326 Q HA 0.300 4.640 4.340 0.001 0.000 0.267 326 Q C -0.394 175.624 176.000 0.028 0.000 1.006 326 Q CA -0.987 54.917 55.803 0.168 0.000 0.818 326 Q CB 1.265 30.061 28.738 0.096 0.000 1.276 326 Q HN 0.278 nan 8.270 nan 0.000 0.450 327 R N 4.364 124.741 120.500 -0.206 0.000 2.442 327 R HA 0.115 4.456 4.340 0.001 0.000 0.291 327 R C 0.646 176.633 176.300 -0.522 0.000 1.069 327 R CA 0.363 55.896 56.100 -0.944 0.000 1.022 327 R CB 0.263 29.843 30.300 -1.201 0.000 0.976 327 R HN 0.849 nan 8.270 nan 0.000 0.443 328 I N -0.188 120.033 120.570 -0.581 0.000 4.288 328 I HA 0.199 4.369 4.170 0.001 0.000 0.331 328 I C -0.099 175.817 176.117 -0.334 0.000 1.322 328 I CA -0.537 60.605 61.300 -0.263 0.000 1.149 328 I CB 0.788 38.742 38.000 -0.075 0.000 1.112 328 I HN 0.413 nan 8.210 nan 0.000 0.403 329 T N -2.735 111.448 114.554 -0.617 0.000 2.758 329 T HA 0.396 4.746 4.350 0.001 0.000 0.285 329 T C -0.583 173.714 174.700 -0.671 0.000 0.981 329 T CA -0.469 61.370 62.100 -0.435 0.000 0.965 329 T CB 1.095 69.783 68.868 -0.300 0.000 0.927 329 T HN 0.443 nan 8.240 nan 0.000 0.448 330 W N 0.279 121.528 121.300 -0.084 0.000 2.773 330 W HA 0.302 4.963 4.660 0.001 0.000 0.297 330 W C 0.597 177.089 176.519 -0.046 0.000 1.050 330 W CA -0.550 56.754 57.345 -0.069 0.000 1.467 330 W CB 0.697 30.121 29.460 -0.060 0.000 0.977 330 W HN 0.491 nan 8.180 nan 0.000 0.573 331 E N 0.596 120.873 120.200 0.128 0.000 2.283 331 E HA 0.522 4.872 4.350 0.001 0.000 0.271 331 E C 0.783 177.399 176.600 0.027 0.000 1.031 331 E CA 0.521 56.967 56.400 0.077 0.000 0.868 331 E CB 1.122 30.859 29.700 0.061 0.000 1.094 331 E HN 0.084 nan 8.360 nan 0.000 0.401 332 G N 1.165 109.981 108.800 0.026 0.000 2.615 332 G HA2 -0.256 3.705 3.960 0.001 0.000 0.218 332 G HA3 -0.256 3.705 3.960 0.001 0.000 0.218 332 G C 0.381 175.286 174.900 0.008 0.000 1.339 332 G CA 0.185 45.291 45.100 0.010 0.000 0.884 332 G HN 0.676 nan 8.290 nan 0.000 0.559 333 S N -1.594 114.104 115.700 -0.004 0.000 2.628 333 S HA 0.529 4.999 4.470 0.001 0.000 0.246 333 S C 0.463 175.052 174.600 -0.020 0.000 1.062 333 S CA 1.243 59.441 58.200 -0.004 0.000 1.028 333 S CB 0.988 64.189 63.200 0.002 0.000 0.985 333 S HN 1.252 nan 8.310 nan 0.000 0.551 334 Q N 0.510 120.293 119.800 -0.028 0.000 2.320 334 Q HA 0.500 4.841 4.340 0.001 0.000 0.272 334 Q C -2.270 173.703 176.000 -0.045 0.000 1.023 334 Q CA -0.550 55.231 55.803 -0.036 0.000 0.855 334 Q CB 1.420 30.144 28.738 -0.023 0.000 1.367 334 Q HN 0.301 nan 8.270 nan 0.000 0.406 335 N N 3.206 121.871 118.700 -0.059 0.000 2.369 335 N HA 0.326 5.067 4.740 0.001 0.000 0.287 335 N C -1.766 173.715 175.510 -0.049 0.000 1.067 335 N CA -0.374 52.639 53.050 -0.061 0.000 0.888 335 N CB 2.286 40.715 38.487 -0.097 0.000 1.616 335 N HN 0.712 nan 8.380 nan 0.000 0.482 336 Q N -0.162 119.623 119.800 -0.025 0.000 2.575 336 Q HA 0.349 4.690 4.340 0.001 0.000 0.290 336 Q C -1.515 174.497 176.000 0.020 0.000 0.963 336 Q CA -0.639 55.163 55.803 -0.002 0.000 0.783 336 Q CB 1.683 30.428 28.738 0.012 0.000 1.467 336 Q HN 0.293 nan 8.270 nan 0.000 0.402 337 D N -0.288 120.138 120.400 0.044 0.000 2.828 337 D HA -0.155 4.486 4.640 0.001 0.000 0.241 337 D C -0.994 175.344 176.300 0.063 0.000 1.142 337 D CA 1.218 55.262 54.000 0.074 0.000 0.755 337 D CB -0.875 39.980 40.800 0.091 0.000 1.014 337 D HN 0.855 nan 8.370 nan 0.000 0.420 338 A N 1.534 124.379 122.820 0.042 0.000 2.304 338 A HA 0.520 4.841 4.320 0.001 0.000 0.271 338 A C 0.184 177.783 177.584 0.026 0.000 1.091 338 A CA -0.202 51.847 52.037 0.019 0.000 0.812 338 A CB 0.976 19.963 19.000 -0.021 0.000 1.056 338 A HN 0.320 nan 8.150 nan 0.000 0.489 339 D N 0.685 121.087 120.400 0.004 0.000 2.788 339 D HA 0.440 5.080 4.640 0.001 0.000 0.247 339 D C -1.119 175.108 176.300 -0.122 0.000 1.236 339 D CA -0.179 53.812 54.000 -0.015 0.000 0.898 339 D CB 1.697 42.526 40.800 0.048 0.000 1.401 339 D HN 0.195 nan 8.370 nan 0.000 0.549 340 V N 3.120 122.903 119.914 -0.219 0.000 2.546 340 V HA 0.317 4.437 4.120 0.001 0.000 0.284 340 V C 0.969 176.838 176.094 -0.374 0.000 1.050 340 V CA -0.695 61.382 62.300 -0.371 0.000 0.981 340 V CB 1.220 32.672 31.823 -0.618 0.000 0.990 340 V HN 0.709 nan 8.190 nan 0.000 0.474 341 S N 3.181 118.526 115.700 -0.591 0.000 2.576 341 S HA 0.030 4.501 4.470 0.001 0.000 0.272 341 S C 1.457 175.852 174.600 -0.340 0.000 1.352 341 S CA 0.092 57.912 58.200 -0.634 0.000 1.021 341 S CB 0.914 63.373 63.200 -1.235 0.000 0.887 341 S HN 1.101 nan 8.310 nan 0.000 0.542 342 S N 0.369 115.920 115.700 -0.249 0.000 2.442 342 S HA -0.157 4.313 4.470 0.001 0.000 0.236 342 S C 0.976 175.535 174.600 -0.067 0.000 1.007 342 S CA 0.948 59.070 58.200 -0.130 0.000 0.965 342 S CB -0.788 62.336 63.200 -0.126 0.000 0.773 342 S HN 0.930 nan 8.310 nan 0.000 0.504 343 D N 0.035 120.385 120.400 -0.084 0.000 2.339 343 D HA 0.272 4.912 4.640 0.001 0.000 0.217 343 D C 1.450 177.746 176.300 -0.005 0.000 1.050 343 D CA 0.524 54.514 54.000 -0.017 0.000 0.856 343 D CB -0.746 40.063 40.800 0.015 0.000 0.922 343 D HN 0.517 nan 8.370 nan 0.000 0.518 344 G N 0.759 109.523 108.800 -0.060 0.000 2.168 344 G HA2 -0.419 3.542 3.960 0.001 0.000 0.263 344 G HA3 -0.419 3.542 3.960 0.001 0.000 0.263 344 G C 1.081 176.000 174.900 0.031 0.000 0.977 344 G CA 0.646 45.752 45.100 0.009 0.000 0.659 344 G HN 0.451 nan 8.290 nan 0.000 0.533 345 K N -1.029 119.372 120.400 0.002 0.000 2.217 345 K HA 0.291 4.611 4.320 0.001 0.000 0.202 345 K C 0.890 177.623 176.600 0.222 0.000 1.051 345 K CA 1.381 57.747 56.287 0.132 0.000 0.952 345 K CB 0.022 32.654 32.500 0.221 0.000 0.736 345 K HN 0.833 nan 8.250 nan 0.000 0.453 346 F N -0.950 119.012 119.950 0.020 0.000 2.779 346 F HA 0.452 4.979 4.527 0.001 0.000 0.316 346 F C -1.353 174.432 175.800 -0.026 0.000 1.164 346 F CA -1.738 56.267 58.000 0.007 0.000 0.924 346 F CB 0.925 39.925 39.000 -0.000 0.000 1.348 346 F HN -0.256 nan 8.300 nan 0.000 0.467 347 M N 2.324 122.029 119.600 0.175 0.000 2.572 347 M HA 0.857 5.338 4.480 0.001 0.000 0.299 347 M C -1.532 174.896 176.300 0.214 0.000 1.205 347 M CA -1.090 54.232 55.300 0.037 0.000 0.876 347 M CB 2.348 34.914 32.600 -0.057 0.000 1.728 347 M HN 0.865 nan 8.290 nan 0.000 0.458 348 V N 0.894 120.896 119.914 0.147 0.000 2.850 348 V HA 0.921 5.041 4.120 0.001 0.000 0.315 348 V C -0.330 175.799 176.094 0.059 0.000 1.064 348 V CA -0.660 61.718 62.300 0.129 0.000 0.979 348 V CB 1.758 33.671 31.823 0.149 0.000 1.039 348 V HN 1.216 nan 8.190 nan 0.000 0.452 349 M N 1.162 120.782 119.600 0.034 0.000 3.012 349 M HA 0.682 5.163 4.480 0.001 0.000 0.272 349 M C -2.025 174.274 176.300 -0.001 0.000 1.187 349 M CA -0.803 54.508 55.300 0.017 0.000 0.813 349 M CB 1.731 34.332 32.600 0.001 0.000 1.626 349 M HN 0.370 nan 8.290 nan 0.000 0.507 350 V N 1.765 121.678 119.914 -0.002 0.000 2.364 350 V HA 0.589 4.709 4.120 0.001 0.000 0.272 350 V C -0.233 175.848 176.094 -0.022 0.000 1.036 350 V CA -0.120 62.170 62.300 -0.017 0.000 0.880 350 V CB 1.063 32.882 31.823 -0.006 0.000 0.991 350 V HN 0.767 nan 8.190 nan 0.000 0.460 351 S N 3.702 119.388 115.700 -0.024 0.000 2.526 351 S HA 0.619 5.089 4.470 0.001 0.000 0.293 351 S C -0.355 174.230 174.600 -0.025 0.000 1.092 351 S CA -0.496 57.691 58.200 -0.022 0.000 0.980 351 S CB 1.680 64.872 63.200 -0.012 0.000 1.048 351 S HN 0.674 nan 8.310 nan 0.000 0.483 352 S N 4.553 120.237 115.700 -0.026 0.000 2.422 352 S HA 0.547 5.017 4.470 0.001 0.000 0.308 352 S C -0.739 173.857 174.600 -0.006 0.000 1.097 352 S CA -0.875 57.309 58.200 -0.027 0.000 1.099 352 S CB 0.362 63.544 63.200 -0.029 0.000 0.976 352 S HN 0.718 nan 8.310 nan 0.000 0.471 353 N N 1.004 119.708 118.700 0.007 0.000 2.260 353 N HA 0.372 5.113 4.740 0.001 0.000 0.293 353 N C 0.422 175.948 175.510 0.027 0.000 1.058 353 N CA -0.422 52.640 53.050 0.020 0.000 0.824 353 N CB 1.951 40.456 38.487 0.029 0.000 1.551 353 N HN 0.835 nan 8.380 nan 0.000 0.475 354 G N 0.724 109.537 108.800 0.022 0.000 2.258 354 G HA2 -0.242 3.718 3.960 0.001 0.000 0.274 354 G HA3 -0.242 3.718 3.960 0.001 0.000 0.274 354 G C 0.989 175.904 174.900 0.025 0.000 1.021 354 G CA 1.257 46.372 45.100 0.025 0.000 0.798 354 G HN 1.379 nan 8.290 nan 0.000 0.507 355 G N -2.209 106.600 108.800 0.015 0.000 2.225 355 G HA2 -0.227 3.733 3.960 0.001 0.000 0.254 355 G HA3 -0.227 3.733 3.960 0.001 0.000 0.254 355 G C 0.196 175.092 174.900 -0.007 0.000 0.988 355 G CA 1.095 46.200 45.100 0.009 0.000 0.625 355 G HN 1.211 nan 8.290 nan 0.000 0.527 356 Q N 0.121 119.910 119.800 -0.019 0.000 2.345 356 Q HA 0.557 4.898 4.340 0.001 0.000 0.268 356 Q C -0.020 175.861 176.000 -0.198 0.000 1.054 356 Q CA -0.709 55.032 55.803 -0.103 0.000 0.835 356 Q CB 1.450 30.137 28.738 -0.086 0.000 1.339 356 Q HN 0.596 nan 8.270 nan 0.000 0.447 357 Q N 2.261 121.882 119.800 -0.298 0.000 2.257 357 Q HA 0.426 4.766 4.340 0.001 0.000 0.255 357 Q C -0.934 174.762 176.000 -0.506 0.000 0.920 357 Q CA -0.369 55.275 55.803 -0.265 0.000 0.927 357 Q CB 1.277 29.930 28.738 -0.142 0.000 1.229 357 Q HN 0.561 nan 8.270 nan 0.000 0.433 358 H N 1.748 120.773 119.070 -0.075 0.000 2.960 358 H HA 0.382 4.938 4.556 0.001 0.000 0.338 358 H C -0.469 174.769 175.328 -0.149 0.000 1.261 358 H CA -0.916 55.056 56.048 -0.127 0.000 1.136 358 H CB 1.246 30.925 29.762 -0.138 0.000 1.875 358 H HN 0.602 nan 8.280 nan 0.000 0.550 359 I N 1.458 121.970 120.570 -0.096 0.000 2.471 359 I HA 0.312 4.482 4.170 0.001 0.000 0.286 359 I C 0.787 176.850 176.117 -0.090 0.000 1.079 359 I CA 0.098 61.297 61.300 -0.169 0.000 1.398 359 I CB -0.102 37.657 38.000 -0.401 0.000 1.403 359 I HN 0.516 nan 8.210 nan 0.000 0.530 360 A N 7.488 130.280 122.820 -0.046 0.000 2.479 360 A HA 0.821 5.142 4.320 0.001 0.000 0.296 360 A C -0.501 177.080 177.584 -0.006 0.000 1.121 360 A CA -0.787 51.232 52.037 -0.029 0.000 0.743 360 A CB 1.891 20.884 19.000 -0.012 0.000 1.323 360 A HN 0.717 nan 8.150 nan 0.000 0.415 361 K N 0.558 120.951 120.400 -0.012 0.000 2.316 361 K HA 0.666 4.986 4.320 0.001 0.000 0.251 361 K C -0.921 175.699 176.600 0.032 0.000 0.934 361 K CA -0.557 55.745 56.287 0.025 0.000 0.802 361 K CB 1.867 34.331 32.500 -0.060 0.000 1.171 361 K HN 0.647 nan 8.250 nan 0.000 0.426 362 Q N 2.640 122.496 119.800 0.093 0.000 2.333 362 Q HA 0.113 4.453 4.340 0.001 0.000 0.268 362 Q C -1.208 174.878 176.000 0.144 0.000 1.007 362 Q CA -0.717 55.138 55.803 0.086 0.000 0.810 362 Q CB 1.582 30.359 28.738 0.065 0.000 1.264 362 Q HN 0.753 nan 8.270 nan 0.000 0.452 363 D N 4.400 124.866 120.400 0.110 0.000 2.401 363 D HA 0.013 4.653 4.640 0.001 0.000 0.254 363 D C 0.636 177.018 176.300 0.135 0.000 1.192 363 D CA 0.246 54.329 54.000 0.138 0.000 0.885 363 D CB 1.019 41.866 40.800 0.078 0.000 1.147 363 D HN 0.744 nan 8.370 nan 0.000 0.478 364 L N 3.341 124.662 121.223 0.162 0.000 2.478 364 L HA -0.014 4.327 4.340 0.001 0.000 0.223 364 L C 2.152 179.095 176.870 0.120 0.000 1.140 364 L CA 0.429 55.360 54.840 0.152 0.000 0.842 364 L CB -0.008 42.169 42.059 0.196 0.000 0.953 364 L HN 0.435 nan 8.230 nan 0.000 0.452 365 A N -0.419 122.463 122.820 0.103 0.000 1.973 365 A HA -0.044 4.277 4.320 0.001 0.000 0.210 365 A C 2.301 179.920 177.584 0.059 0.000 1.200 365 A CA 1.200 53.282 52.037 0.076 0.000 0.707 365 A CB -0.339 18.703 19.000 0.069 0.000 0.862 365 A HN 0.372 nan 8.150 nan 0.000 0.461 366 T N -5.205 109.384 114.554 0.059 0.000 3.040 366 T HA 0.398 4.749 4.350 0.001 0.000 0.252 366 T C 1.529 176.257 174.700 0.046 0.000 1.064 366 T CA 1.292 63.417 62.100 0.043 0.000 1.110 366 T CB 0.246 69.133 68.868 0.033 0.000 0.921 366 T HN 1.651 nan 8.240 nan 0.000 0.480 367 G N 1.001 109.838 108.800 0.062 0.000 2.175 367 G HA2 -0.068 3.893 3.960 0.001 0.000 0.244 367 G HA3 -0.068 3.893 3.960 0.001 0.000 0.244 367 G C 0.494 175.428 174.900 0.057 0.000 0.982 367 G CA -0.053 45.089 45.100 0.070 0.000 0.641 367 G HN 1.044 nan 8.290 nan 0.000 0.527 368 G N -0.598 108.227 108.800 0.042 0.000 2.432 368 G HA2 0.548 4.509 3.960 0.001 0.000 0.239 368 G HA3 0.548 4.509 3.960 0.001 0.000 0.239 368 G C -0.081 174.833 174.900 0.024 0.000 1.291 368 G CA 0.581 45.696 45.100 0.025 0.000 0.863 368 G HN 1.065 nan 8.290 nan 0.000 0.560 369 V N 2.104 122.026 119.914 0.014 0.000 2.680 369 V HA 0.533 4.654 4.120 0.001 0.000 0.309 369 V C -0.091 175.996 176.094 -0.012 0.000 1.052 369 V CA -0.704 61.600 62.300 0.007 0.000 0.908 369 V CB 1.800 33.631 31.823 0.015 0.000 1.001 369 V HN 0.859 nan 8.190 nan 0.000 0.431 370 Q N 2.637 122.420 119.800 -0.027 0.000 2.285 370 Q HA 0.575 4.916 4.340 0.001 0.000 0.269 370 Q C -1.656 174.315 176.000 -0.048 0.000 1.030 370 Q CA -0.514 55.263 55.803 -0.043 0.000 0.788 370 Q CB 2.376 31.075 28.738 -0.064 0.000 1.266 370 Q HN 0.590 nan 8.270 nan 0.000 0.438 371 V N 6.086 125.970 119.914 -0.050 0.000 2.555 371 V HA 0.056 4.177 4.120 0.001 0.000 0.286 371 V C 0.998 177.034 176.094 -0.097 0.000 1.044 371 V CA 0.385 62.647 62.300 -0.064 0.000 1.026 371 V CB 0.896 32.680 31.823 -0.066 0.000 0.981 371 V HN 0.885 nan 8.190 nan 0.000 0.480 372 L N 3.245 124.403 121.223 -0.108 0.000 2.349 372 L HA 0.156 4.496 4.340 0.001 0.000 0.200 372 L C 1.319 178.101 176.870 -0.147 0.000 1.064 372 L CA 0.479 55.252 54.840 -0.111 0.000 0.821 372 L CB 0.071 42.075 42.059 -0.091 0.000 1.027 372 L HN 0.773 nan 8.230 nan 0.000 0.476 373 S N -0.969 114.608 115.700 -0.205 0.000 2.687 373 S HA 0.355 4.825 4.470 0.001 0.000 0.283 373 S C 0.493 174.854 174.600 -0.399 0.000 1.170 373 S CA -0.021 58.048 58.200 -0.219 0.000 1.008 373 S CB 1.765 64.793 63.200 -0.287 0.000 1.026 373 S HN 0.211 nan 8.310 nan 0.000 0.541 374 S N -0.894 114.619 115.700 -0.311 0.000 2.847 374 S HA 0.230 4.701 4.470 0.001 0.000 0.254 374 S C 0.623 175.044 174.600 -0.299 0.000 1.039 374 S CA -0.065 57.854 58.200 -0.469 0.000 1.113 374 S CB -0.742 62.272 63.200 -0.311 0.000 1.092 374 S HN 0.990 nan 8.310 nan 0.000 0.620 375 T N 0.197 114.691 114.554 -0.101 0.000 2.770 375 T HA 0.674 5.025 4.350 0.001 0.000 0.281 375 T C -0.308 174.281 174.700 -0.185 0.000 0.981 375 T CA -0.462 61.581 62.100 -0.095 0.000 0.955 375 T CB 0.070 69.017 68.868 0.132 0.000 1.060 375 T HN 0.108 nan 8.240 nan 0.000 0.531 376 F N 0.213 120.244 119.950 0.135 0.000 2.425 376 F HA 0.558 5.085 4.527 0.001 0.000 0.331 376 F C 0.771 176.603 175.800 0.052 0.000 1.085 376 F CA -1.399 56.643 58.000 0.070 0.000 1.028 376 F CB 0.717 39.740 39.000 0.038 0.000 1.177 376 F HN 0.537 nan 8.300 nan 0.000 0.487 377 L N 1.624 122.960 121.223 0.189 0.000 3.634 377 L HA -0.242 4.098 4.340 0.001 0.000 0.423 377 L C -1.024 175.907 176.870 0.101 0.000 1.253 377 L CA -0.036 54.866 54.840 0.103 0.000 0.885 377 L CB -1.728 40.386 42.059 0.093 0.000 1.789 377 L HN 0.578 nan 8.230 nan 0.000 0.904 378 D N 2.380 122.836 120.400 0.093 0.000 2.425 378 D HA 0.351 4.991 4.640 0.001 0.000 0.247 378 D C 0.708 177.063 176.300 0.091 0.000 1.147 378 D CA 0.542 54.633 54.000 0.151 0.000 0.879 378 D CB 0.759 41.578 40.800 0.031 0.000 1.179 378 D HN 0.597 nan 8.370 nan 0.000 0.456 379 E N -1.460 118.835 120.200 0.158 0.000 2.445 379 E HA 0.381 4.731 4.350 0.001 0.000 0.279 379 E C -0.928 175.749 176.600 0.128 0.000 1.018 379 E CA -1.150 55.303 56.400 0.089 0.000 0.816 379 E CB 0.804 30.519 29.700 0.025 0.000 1.356 379 E HN 0.196 nan 8.360 nan 0.000 0.462 380 T N -1.259 113.353 114.554 0.098 0.000 3.287 380 T HA -0.121 4.229 4.350 0.001 0.000 0.428 380 T C -2.198 172.624 174.700 0.203 0.000 0.770 380 T CA 0.393 62.578 62.100 0.141 0.000 2.165 380 T CB -1.948 66.979 68.868 0.098 0.000 1.677 380 T HN 0.455 nan 8.240 nan 0.000 0.633 381 P HA 0.586 nan 4.420 nan 0.000 0.278 381 P C -0.358 177.087 177.300 0.242 0.000 1.238 381 P CA -0.315 62.925 63.100 0.233 0.000 0.794 381 P CB 1.756 33.539 31.700 0.139 0.000 0.955 382 S N 1.978 117.861 115.700 0.304 0.000 2.575 382 S HA 0.495 4.966 4.470 0.001 0.000 0.278 382 S C -0.842 173.967 174.600 0.348 0.000 1.139 382 S CA -0.733 57.658 58.200 0.318 0.000 0.954 382 S CB 0.336 63.767 63.200 0.384 0.000 1.054 382 S HN 0.255 nan 8.310 nan 0.000 0.483 383 L N 3.801 125.125 121.223 0.169 0.000 2.326 383 L HA 0.607 4.948 4.340 0.001 0.000 0.278 383 L C 0.925 177.564 176.870 -0.386 0.000 1.092 383 L CA -0.625 54.192 54.840 -0.037 0.000 0.810 383 L CB 1.143 43.143 42.059 -0.098 0.000 1.153 383 L HN 0.841 nan 8.230 nan 0.000 0.439 384 A N 5.413 127.618 122.820 -1.025 0.000 2.483 384 A HA 0.214 4.534 4.320 0.001 0.000 0.238 384 A C -1.399 175.609 177.584 -0.960 0.000 1.070 384 A CA -0.879 50.029 52.037 -1.882 0.000 0.770 384 A CB -0.262 17.627 19.000 -1.852 0.000 1.008 384 A HN 0.667 nan 8.150 nan 0.000 0.497 385 P HA -0.138 nan 4.420 nan 0.000 0.225 385 P C 0.404 177.311 177.300 -0.655 0.000 1.148 385 P CA 1.357 63.954 63.100 -0.839 0.000 0.779 385 P CB -0.090 30.830 31.700 -1.300 0.000 0.780 386 N N -1.027 117.382 118.700 -0.485 0.000 2.280 386 N HA 0.092 4.832 4.740 0.001 0.000 0.192 386 N C 1.355 176.815 175.510 -0.083 0.000 1.109 386 N CA 0.515 53.487 53.050 -0.130 0.000 0.855 386 N CB -0.995 37.488 38.487 -0.006 0.000 0.974 386 N HN 0.140 nan 8.380 nan 0.000 0.482 387 G N -0.150 108.550 108.800 -0.168 0.000 2.168 387 G HA2 -0.361 3.600 3.960 0.001 0.000 0.263 387 G HA3 -0.361 3.600 3.960 0.001 0.000 0.263 387 G C 0.918 175.907 174.900 0.148 0.000 0.977 387 G CA 1.105 46.240 45.100 0.059 0.000 0.659 387 G HN 0.676 nan 8.290 nan 0.000 0.533 388 T N -2.748 111.782 114.554 -0.039 0.000 3.067 388 T HA 0.618 4.969 4.350 0.001 0.000 0.257 388 T C 0.887 175.587 174.700 -0.001 0.000 1.105 388 T CA 1.115 63.219 62.100 0.008 0.000 1.104 388 T CB 0.208 69.103 68.868 0.045 0.000 0.925 388 T HN 0.467 nan 8.240 nan 0.000 0.498 389 M N 0.866 120.407 119.600 -0.098 0.000 2.531 389 M HA 0.596 5.076 4.480 0.001 0.000 0.286 389 M C -1.865 174.468 176.300 0.054 0.000 1.232 389 M CA -0.988 54.332 55.300 0.032 0.000 0.877 389 M CB 3.354 36.029 32.600 0.126 0.000 1.726 389 M HN -0.231 nan 8.290 nan 0.000 0.463 390 V N 2.386 122.477 119.914 0.294 0.000 2.540 390 V HA 0.585 4.706 4.120 0.001 0.000 0.302 390 V C -0.919 175.523 176.094 0.580 0.000 1.035 390 V CA -0.721 61.810 62.300 0.384 0.000 0.873 390 V CB 2.199 34.188 31.823 0.276 0.000 0.992 390 V HN 0.788 nan 8.190 nan 0.000 0.428 391 I N 5.721 126.669 120.570 0.630 0.000 2.412 391 I HA 0.754 4.925 4.170 0.001 0.000 0.296 391 I C -0.866 175.485 176.117 0.390 0.000 0.987 391 I CA -0.293 61.256 61.300 0.415 0.000 1.180 391 I CB 1.212 39.324 38.000 0.188 0.000 1.340 391 I HN 0.820 nan 8.210 nan 0.000 0.455 392 Y N 3.397 123.762 120.300 0.109 0.000 2.744 392 Y HA 0.651 5.201 4.550 0.001 0.000 0.330 392 Y C -1.236 174.677 175.900 0.022 0.000 1.263 392 Y CA -1.173 56.972 58.100 0.077 0.000 1.065 392 Y CB 0.941 39.449 38.460 0.081 0.000 1.306 392 Y HN 0.397 nan 8.280 nan 0.000 0.459 393 S N 1.097 116.838 115.700 0.068 0.000 2.509 393 S HA 0.848 5.319 4.470 0.001 0.000 0.297 393 S C -0.665 173.968 174.600 0.056 0.000 1.118 393 S CA 0.345 58.512 58.200 -0.055 0.000 1.074 393 S CB 0.829 64.000 63.200 -0.048 0.000 1.038 393 S HN 1.336 nan 8.310 nan 0.000 0.498 394 S N 1.757 117.439 115.700 -0.030 0.000 2.843 394 S HA 0.432 4.903 4.470 0.001 0.000 0.301 394 S C 0.675 175.297 174.600 0.036 0.000 1.206 394 S CA 0.119 58.362 58.200 0.071 0.000 0.875 394 S CB 0.532 63.805 63.200 0.122 0.000 1.248 394 S HN 1.083 nan 8.310 nan 0.000 0.555 395 S N -0.202 115.554 115.700 0.093 0.000 2.562 395 S HA 0.095 4.565 4.470 0.001 0.000 0.221 395 S C 0.384 175.010 174.600 0.044 0.000 0.975 395 S CA -0.074 58.170 58.200 0.073 0.000 0.918 395 S CB -0.543 62.733 63.200 0.127 0.000 0.772 395 S HN 0.603 nan 8.310 nan 0.000 0.531 396 Q N 1.594 121.413 119.800 0.032 0.000 2.269 396 Q HA 0.199 4.539 4.340 0.001 0.000 0.300 396 Q C 1.258 177.238 176.000 -0.033 0.000 1.070 396 Q CA 1.317 57.118 55.803 -0.003 0.000 0.957 396 Q CB -0.066 28.646 28.738 -0.042 0.000 1.131 396 Q HN 0.726 nan 8.270 nan 0.000 0.377 397 G N 4.027 112.810 108.800 -0.027 0.000 2.225 397 G HA2 -0.367 3.593 3.960 0.001 0.000 0.267 397 G HA3 -0.367 3.593 3.960 0.001 0.000 0.267 397 G C 0.524 175.401 174.900 -0.039 0.000 1.024 397 G CA 0.569 45.646 45.100 -0.039 0.000 0.784 397 G HN 0.786 nan 8.290 nan 0.000 0.507 398 M N -2.712 116.871 119.600 -0.028 0.000 2.576 398 M HA -0.239 4.242 4.480 0.001 0.000 0.200 398 M C 1.724 178.004 176.300 -0.034 0.000 0.487 398 M CA 1.556 56.839 55.300 -0.028 0.000 0.553 398 M CB -1.509 31.072 32.600 -0.031 0.000 2.042 398 M HN 2.164 nan 8.290 nan 0.000 0.758 399 G N -0.792 107.983 108.800 -0.042 0.000 2.157 399 G HA2 -0.298 3.663 3.960 0.001 0.000 0.239 399 G HA3 -0.298 3.663 3.960 0.001 0.000 0.239 399 G C 0.541 175.399 174.900 -0.071 0.000 0.982 399 G CA 0.881 45.948 45.100 -0.055 0.000 0.650 399 G HN 1.022 nan 8.290 nan 0.000 0.527 400 S N -1.107 114.549 115.700 -0.073 0.000 2.603 400 S HA 0.485 4.956 4.470 0.001 0.000 0.220 400 S C 0.960 175.489 174.600 -0.119 0.000 0.967 400 S CA 1.014 59.163 58.200 -0.084 0.000 0.920 400 S CB 0.198 63.355 63.200 -0.071 0.000 0.773 400 S HN 1.980 nan 8.310 nan 0.000 0.529 401 V N -1.758 118.076 119.914 -0.134 0.000 3.040 401 V HA 0.710 4.831 4.120 0.001 0.000 0.312 401 V C -0.691 175.274 176.094 -0.215 0.000 1.115 401 V CA -1.366 60.827 62.300 -0.179 0.000 0.998 401 V CB 1.601 33.331 31.823 -0.156 0.000 1.042 401 V HN 0.264 nan 8.190 nan 0.000 0.433 402 L N 2.385 123.446 121.223 -0.270 0.000 2.358 402 L HA 0.638 4.979 4.340 0.001 0.000 0.268 402 L C 0.039 176.717 176.870 -0.320 0.000 1.032 402 L CA -0.618 54.041 54.840 -0.301 0.000 0.805 402 L CB 1.579 43.443 42.059 -0.325 0.000 1.253 402 L HN 0.788 nan 8.230 nan 0.000 0.452 403 N N 1.367 119.786 118.700 -0.469 0.000 2.292 403 N HA 0.563 5.303 4.740 0.001 0.000 0.303 403 N C -1.510 173.813 175.510 -0.312 0.000 1.140 403 N CA -0.614 52.136 53.050 -0.500 0.000 0.788 403 N CB 2.921 40.900 38.487 -0.846 0.000 1.361 403 N HN 0.161 nan 8.380 nan 0.000 0.489 404 L N 1.131 122.325 121.223 -0.050 0.000 2.346 404 L HA 0.584 4.925 4.340 0.001 0.000 0.276 404 L C -0.841 176.186 176.870 0.262 0.000 1.006 404 L CA -0.823 54.133 54.840 0.193 0.000 0.817 404 L CB 1.833 44.034 42.059 0.237 0.000 1.272 404 L HN 0.310 nan 8.230 nan 0.000 0.421 405 V N 3.682 123.812 119.914 0.359 0.000 2.760 405 V HA 0.641 4.761 4.120 0.001 0.000 0.309 405 V C -0.375 175.866 176.094 0.246 0.000 1.077 405 V CA -0.317 62.139 62.300 0.261 0.000 0.910 405 V CB 2.555 34.505 31.823 0.212 0.000 1.008 405 V HN 0.934 nan 8.190 nan 0.000 0.424 406 S N 3.277 119.117 115.700 0.235 0.000 2.572 406 S HA 0.138 4.609 4.470 0.001 0.000 0.279 406 S C 1.195 175.850 174.600 0.092 0.000 1.341 406 S CA 0.287 58.602 58.200 0.192 0.000 1.043 406 S CB 1.143 64.478 63.200 0.225 0.000 0.887 406 S HN 1.256 nan 8.310 nan 0.000 0.516 407 T N -2.155 112.421 114.554 0.037 0.000 3.118 407 T HA -0.016 4.335 4.350 0.001 0.000 0.260 407 T C 0.577 175.200 174.700 -0.128 0.000 1.139 407 T CA 0.730 62.786 62.100 -0.073 0.000 1.085 407 T CB -0.688 68.082 68.868 -0.164 0.000 0.934 407 T HN 0.792 nan 8.240 nan 0.000 0.518 408 D N 0.493 120.859 120.400 -0.057 0.000 2.339 408 D HA 0.285 4.926 4.640 0.001 0.000 0.217 408 D C 1.659 177.942 176.300 -0.029 0.000 1.050 408 D CA 0.269 54.233 54.000 -0.060 0.000 0.856 408 D CB -0.748 40.030 40.800 -0.037 0.000 0.922 408 D HN 0.428 nan 8.370 nan 0.000 0.518 409 G N 0.906 109.701 108.800 -0.009 0.000 2.189 409 G HA2 -0.449 3.512 3.960 0.001 0.000 0.267 409 G HA3 -0.449 3.512 3.960 0.001 0.000 0.267 409 G C 1.259 176.178 174.900 0.033 0.000 0.975 409 G CA 0.489 45.587 45.100 -0.002 0.000 0.644 409 G HN 0.438 nan 8.290 nan 0.000 0.537 410 R N -1.474 119.071 120.500 0.075 0.000 2.148 410 R HA 0.290 4.631 4.340 0.001 0.000 0.223 410 R C 0.693 177.122 176.300 0.215 0.000 1.088 410 R CA 1.047 57.217 56.100 0.117 0.000 0.985 410 R CB 0.164 30.533 30.300 0.116 0.000 0.880 410 R HN 0.443 nan 8.270 nan 0.000 0.451 411 F N 0.764 120.751 119.950 0.062 0.000 2.569 411 F HA 0.415 4.943 4.527 0.001 0.000 0.312 411 F C -1.335 174.524 175.800 0.098 0.000 1.109 411 F CA -1.004 57.046 58.000 0.083 0.000 0.919 411 F CB 1.587 40.652 39.000 0.110 0.000 1.211 411 F HN -0.367 nan 8.300 nan 0.000 0.446 412 K N 4.354 124.272 120.400 -0.804 0.000 2.464 412 K HA 0.926 5.247 4.320 0.001 0.000 0.253 412 K C -1.646 174.514 176.600 -0.733 0.000 0.933 412 K CA -1.095 54.901 56.287 -0.485 0.000 0.801 412 K CB 2.341 34.708 32.500 -0.222 0.000 1.271 412 K HN 0.712 nan 8.250 nan 0.000 0.430 413 A N 2.014 124.634 122.820 -0.334 0.000 2.604 413 A HA 0.587 4.908 4.320 0.001 0.000 0.295 413 A C -1.429 176.094 177.584 -0.103 0.000 1.067 413 A CA -0.911 51.004 52.037 -0.203 0.000 0.683 413 A CB 1.286 20.263 19.000 -0.038 0.000 1.281 413 A HN 0.695 nan 8.150 nan 0.000 0.407 414 R N 0.439 120.886 120.500 -0.089 0.000 2.410 414 R HA 0.538 4.879 4.340 0.001 0.000 0.288 414 R C -0.647 175.597 176.300 -0.093 0.000 1.051 414 R CA -0.559 55.478 56.100 -0.106 0.000 1.021 414 R CB 0.728 30.972 30.300 -0.093 0.000 1.032 414 R HN 0.569 nan 8.270 nan 0.000 0.481 415 L N 3.767 124.907 121.223 -0.138 0.000 2.475 415 L HA 0.261 4.602 4.340 0.001 0.000 0.253 415 L C -1.912 174.862 176.870 -0.161 0.000 1.198 415 L CA -1.487 53.260 54.840 -0.155 0.000 0.814 415 L CB 0.008 41.933 42.059 -0.223 0.000 1.134 415 L HN 0.466 nan 8.230 nan 0.000 0.478 416 P HA 0.134 nan 4.420 nan 0.000 0.269 416 P C -1.092 176.096 177.300 -0.187 0.000 1.209 416 P CA -0.368 62.618 63.100 -0.190 0.000 0.776 416 P CB 0.427 31.959 31.700 -0.281 0.000 0.876 417 A N 2.342 125.073 122.820 -0.150 0.000 2.483 417 A HA 0.430 4.751 4.320 0.001 0.000 0.238 417 A C 0.765 178.270 177.584 -0.132 0.000 1.070 417 A CA 0.384 52.342 52.037 -0.132 0.000 0.770 417 A CB -0.580 18.360 19.000 -0.099 0.000 1.008 417 A HN 0.639 nan 8.150 nan 0.000 0.497 418 T N -1.151 113.330 114.554 -0.121 0.000 2.937 418 T HA 0.488 4.839 4.350 0.001 0.000 0.283 418 T C 0.173 174.834 174.700 -0.064 0.000 1.012 418 T CA -0.026 62.021 62.100 -0.088 0.000 0.997 418 T CB 1.282 70.105 68.868 -0.075 0.000 1.136 418 T HN 0.616 nan 8.240 nan 0.000 0.551 419 D N -0.867 119.507 120.400 -0.044 0.000 2.400 419 D HA 0.362 5.003 4.640 0.001 0.000 0.243 419 D C 0.731 177.006 176.300 -0.041 0.000 1.184 419 D CA -0.363 53.612 54.000 -0.041 0.000 0.853 419 D CB -0.561 40.218 40.800 -0.034 0.000 0.944 419 D HN 0.889 nan 8.370 nan 0.000 0.501 420 G N -0.944 107.831 108.800 -0.042 0.000 2.570 420 G HA2 0.218 4.178 3.960 0.001 0.000 0.310 420 G HA3 0.218 4.178 3.960 0.001 0.000 0.310 420 G C -1.477 173.397 174.900 -0.043 0.000 1.266 420 G CA -0.783 44.289 45.100 -0.046 0.000 0.825 420 G HN -0.014 nan 8.290 nan 0.000 0.483 421 Q N 0.466 120.244 119.800 -0.037 0.000 2.296 421 Q HA 0.488 4.829 4.340 0.001 0.000 0.257 421 Q C -0.487 175.514 176.000 0.001 0.000 0.942 421 Q CA -0.192 55.595 55.803 -0.026 0.000 0.939 421 Q CB 1.851 30.579 28.738 -0.017 0.000 1.198 421 Q HN 0.296 nan 8.270 nan 0.000 0.429 422 V N 3.598 123.498 119.914 -0.023 0.000 2.435 422 V HA 0.504 4.624 4.120 0.001 0.000 0.290 422 V C 0.051 176.136 176.094 -0.015 0.000 1.030 422 V CA -0.499 61.799 62.300 -0.003 0.000 0.881 422 V CB 1.591 33.342 31.823 -0.120 0.000 0.983 422 V HN 0.625 nan 8.190 nan 0.000 0.445 423 K N 2.581 123.019 120.400 0.063 0.000 2.495 423 K HA 0.658 4.978 4.320 0.001 0.000 0.268 423 K C -1.038 175.646 176.600 0.141 0.000 1.008 423 K CA -1.090 55.163 56.287 -0.057 0.000 0.882 423 K CB 1.910 34.260 32.500 -0.249 0.000 1.443 423 K HN 0.330 nan 8.250 nan 0.000 0.447 424 F N -0.216 119.809 119.950 0.126 0.000 2.891 424 F HA -0.165 4.363 4.527 0.001 0.000 0.272 424 F C -2.063 173.838 175.800 0.169 0.000 1.004 424 F CA -0.313 57.774 58.000 0.144 0.000 0.938 424 F CB -1.853 37.229 39.000 0.136 0.000 0.939 424 F HN 0.297 nan 8.300 nan 0.000 0.833 425 P HA 0.463 nan 4.420 nan 0.000 0.271 425 P C -0.446 177.048 177.300 0.324 0.000 1.218 425 P CA 0.084 63.353 63.100 0.281 0.000 0.780 425 P CB 1.687 33.489 31.700 0.170 0.000 0.901 426 A N 3.386 126.424 122.820 0.363 0.000 2.414 426 A HA 0.361 4.682 4.320 0.001 0.000 0.286 426 A C -1.249 176.706 177.584 0.618 0.000 1.073 426 A CA -0.606 51.708 52.037 0.461 0.000 0.727 426 A CB 0.761 20.000 19.000 0.398 0.000 1.215 426 A HN 0.515 nan 8.150 nan 0.000 0.430 427 W N 4.276 125.775 121.300 0.331 0.000 2.345 427 W HA 0.397 5.058 4.660 0.001 0.000 0.308 427 W C 0.716 177.173 176.519 -0.102 0.000 1.273 427 W CA -0.013 57.421 57.345 0.149 0.000 1.243 427 W CB 1.487 30.985 29.460 0.063 0.000 1.260 427 W HN 0.881 nan 8.180 nan 0.000 0.509 428 S N 7.560 123.143 115.700 -0.195 0.000 2.576 428 S HA 0.289 4.760 4.470 0.001 0.000 0.272 428 S C -1.999 172.359 174.600 -0.403 0.000 1.352 428 S CA -0.951 56.607 58.200 -1.069 0.000 1.021 428 S CB 1.002 63.336 63.200 -1.443 0.000 0.887 428 S HN 0.372 nan 8.310 nan 0.000 0.542 429 P HA 0.154 nan 4.420 nan 0.000 0.275 429 P C -0.501 176.653 177.300 -0.242 0.000 1.266 429 P CA -0.461 62.475 63.100 -0.274 0.000 0.793 429 P CB 0.077 31.694 31.700 -0.139 0.000 1.074 430 Y N -0.847 119.383 120.300 -0.117 0.000 2.788 430 Y HA 0.011 4.562 4.550 0.001 0.000 0.341 430 Y C 1.296 177.153 175.900 -0.071 0.000 1.258 430 Y CA 0.874 58.919 58.100 -0.092 0.000 1.503 430 Y CB -0.552 37.863 38.460 -0.075 0.000 1.325 430 Y HN 0.102 nan 8.280 nan 0.000 0.614 431 L N 0.000 121.306 121.223 0.138 0.000 2.949 431 L HA 0.000 4.341 4.340 0.001 0.000 0.249 431 L CA 0.000 54.892 54.840 0.086 0.000 0.813 431 L CB 0.000 42.105 42.059 0.077 0.000 0.961 431 L HN 0.000 nan 8.230 nan 0.000 0.502