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 1j9y_1_A DATA FIRST_RESID 44 DATA SEQUENCE PVTVKLVDSQ ATMETRSLFA FMQEQRRHSI MFGHQHETTQ GLTITRTDGT DATA SEQUENCE QSDTFNAVGD FAAVYGWDTL SIVAPKAEGD IVAQVKKAYA RGGIITVSSH DATA SEQUENCE FDNPKTDTQK GVWPVGTSWD QTPAVVDSLP GGAYNPVLNG YLDQVAEWAN DATA SEQUENCE NLKDEQGRLI PVIFRLYHEN TGSWFWWGDK QSTPEQYKQL FRYSVEYLRD DATA SEQUENCE VKGVRNFLYA YSPNNFWDVT EANYLERYPG DEWVDVLGFD TYGPVADNAD DATA SEQUENCE WFRNVVANAA LVARMAEARG KIPVISEIGI XXXXXXXXLY DNQWYRKLIS DATA SEQUENCE GLKADPDARE IAFLLVWXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXTL DATA SEQUENCE EDFQAFYADE FTAFNRDIEQ VYQRPT 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 44 P HA 0.000 nan 4.420 nan 0.000 0.216 44 P C 0.000 177.329 177.300 0.048 0.000 1.155 44 P CA 0.000 63.127 63.100 0.045 0.000 0.800 44 P CB 0.000 31.722 31.700 0.037 0.000 0.726 45 V N -0.015 119.935 119.914 0.059 0.000 3.078 45 V HA 0.686 4.813 4.120 0.011 0.000 0.311 45 V C -0.336 175.798 176.094 0.068 0.000 1.138 45 V CA -0.535 61.804 62.300 0.066 0.000 1.007 45 V CB 2.529 34.401 31.823 0.081 0.000 1.045 45 V HN 0.705 nan 8.190 nan 0.000 0.432 46 T N 2.239 116.831 114.554 0.064 0.000 2.795 46 T HA 0.662 5.019 4.350 0.011 0.000 0.282 46 T C -0.562 174.178 174.700 0.068 0.000 0.980 46 T CA -0.285 61.846 62.100 0.053 0.000 1.012 46 T CB 1.458 70.348 68.868 0.037 0.000 0.936 46 T HN 0.394 nan 8.240 nan 0.000 0.457 47 V N 3.462 123.400 119.914 0.040 0.000 2.680 47 V HA 0.527 4.654 4.120 0.011 0.000 0.309 47 V C -0.163 175.868 176.094 -0.105 0.000 1.052 47 V CA -0.939 61.360 62.300 -0.002 0.000 0.908 47 V CB 2.117 33.950 31.823 0.017 0.000 1.001 47 V HN 0.750 nan 8.190 nan 0.000 0.431 48 K N 5.304 125.596 120.400 -0.182 0.000 2.464 48 K HA 0.640 4.967 4.320 0.011 0.000 0.252 48 K C -1.308 175.113 176.600 -0.299 0.000 1.000 48 K CA -0.441 55.744 56.287 -0.171 0.000 0.951 48 K CB 0.706 33.159 32.500 -0.077 0.000 1.183 48 K HN 0.607 nan 8.250 nan 0.000 0.445 49 L N 3.388 124.458 121.223 -0.256 0.000 2.365 49 L HA 0.344 4.691 4.340 0.011 0.000 0.267 49 L C 1.625 178.452 176.870 -0.073 0.000 1.033 49 L CA -1.001 53.711 54.840 -0.213 0.000 0.802 49 L CB 1.534 43.501 42.059 -0.154 0.000 1.267 49 L HN 0.359 nan 8.230 nan 0.000 0.457 50 V N -0.608 119.324 119.914 0.029 0.000 2.287 50 V HA -0.213 3.914 4.120 0.011 0.000 0.248 50 V C 0.655 176.758 176.094 0.015 0.000 1.053 50 V CA 1.646 63.963 62.300 0.030 0.000 1.027 50 V CB -0.477 31.465 31.823 0.198 0.000 0.646 50 V HN 0.814 nan 8.190 nan 0.000 0.447 51 D N -0.289 120.182 120.400 0.119 0.000 2.380 51 D HA 0.115 4.761 4.640 0.011 0.000 0.230 51 D C 1.271 177.585 176.300 0.023 0.000 1.154 51 D CA 0.555 54.611 54.000 0.092 0.000 0.859 51 D CB 1.281 42.187 40.800 0.176 0.000 1.045 51 D HN 0.287 nan 8.370 nan 0.000 0.495 52 S N 2.739 118.429 115.700 -0.016 0.000 2.555 52 S HA -0.113 4.364 4.470 0.011 0.000 0.230 52 S C 0.986 175.578 174.600 -0.013 0.000 0.978 52 S CA 0.542 58.725 58.200 -0.028 0.000 0.934 52 S CB -0.099 63.075 63.200 -0.043 0.000 0.766 52 S HN 0.608 nan 8.310 nan 0.000 0.533 53 Q N 0.725 120.525 119.800 -0.001 0.000 2.155 53 Q HA 0.501 4.847 4.340 0.011 0.000 0.220 53 Q C 0.257 176.263 176.000 0.011 0.000 0.819 53 Q CA -0.229 55.574 55.803 0.000 0.000 1.032 53 Q CB 0.918 29.651 28.738 -0.007 0.000 1.151 53 Q HN 0.645 nan 8.270 nan 0.000 0.487 54 A N 1.537 124.372 122.820 0.026 0.000 2.520 54 A HA 0.182 4.509 4.320 0.011 0.000 0.235 54 A C 0.837 178.443 177.584 0.037 0.000 1.065 54 A CA 0.033 52.095 52.037 0.043 0.000 0.764 54 A CB 0.094 19.135 19.000 0.069 0.000 1.002 54 A HN 0.361 nan 8.150 nan 0.000 0.502 55 T N 0.509 115.085 114.554 0.037 0.000 2.795 55 T HA 0.164 4.521 4.350 0.011 0.000 0.314 55 T C 1.339 176.078 174.700 0.065 0.000 1.069 55 T CA -0.011 62.110 62.100 0.035 0.000 1.071 55 T CB 0.187 69.066 68.868 0.019 0.000 0.988 55 T HN 0.463 nan 8.240 nan 0.000 0.543 56 M N 0.615 120.253 119.600 0.063 0.000 2.159 56 M HA -0.056 4.431 4.480 0.011 0.000 0.263 56 M C 2.136 178.516 176.300 0.133 0.000 1.063 56 M CA 1.676 57.027 55.300 0.085 0.000 1.110 56 M CB -1.538 31.104 32.600 0.070 0.000 1.374 56 M HN 0.750 nan 8.290 nan 0.000 0.411 57 E N -0.373 119.917 120.200 0.150 0.000 2.150 57 E HA -0.090 4.267 4.350 0.011 0.000 0.193 57 E C 2.011 178.797 176.600 0.310 0.000 0.985 57 E CA 1.568 58.121 56.400 0.255 0.000 0.814 57 E CB -0.466 29.366 29.700 0.221 0.000 0.752 57 E HN 0.438 nan 8.360 nan 0.000 0.466 58 T N 0.344 115.026 114.554 0.213 0.000 2.777 58 T HA -0.074 4.283 4.350 0.011 0.000 0.266 58 T C 1.772 176.614 174.700 0.237 0.000 1.040 58 T CA 1.055 63.291 62.100 0.226 0.000 1.141 58 T CB -0.113 68.851 68.868 0.160 0.000 0.868 58 T HN 0.085 nan 8.240 nan 0.000 0.444 59 R N 0.881 121.489 120.500 0.181 0.000 2.081 59 R HA -0.032 4.314 4.340 0.011 0.000 0.235 59 R C 2.926 179.365 176.300 0.231 0.000 1.131 59 R CA 1.400 57.602 56.100 0.170 0.000 0.960 59 R CB -0.463 29.902 30.300 0.108 0.000 0.856 59 R HN 0.263 nan 8.270 nan 0.000 0.436 60 S N 0.951 116.780 115.700 0.215 0.000 2.382 60 S HA -0.120 4.357 4.470 0.011 0.000 0.228 60 S C 1.909 176.635 174.600 0.210 0.000 1.027 60 S CA 1.007 59.328 58.200 0.202 0.000 0.991 60 S CB -0.163 63.146 63.200 0.183 0.000 0.823 60 S HN 0.250 nan 8.310 nan 0.000 0.469 61 L N 0.777 122.134 121.223 0.224 0.000 2.042 61 L HA 0.014 4.361 4.340 0.011 0.000 0.210 61 L C 1.935 178.976 176.870 0.287 0.000 1.076 61 L CA 2.124 57.070 54.840 0.177 0.000 0.749 61 L CB -1.082 41.139 42.059 0.269 0.000 0.893 61 L HN 0.473 nan 8.230 nan 0.000 0.432 62 F N 0.222 120.276 119.950 0.174 0.000 2.102 62 F HA -0.147 4.386 4.527 0.010 0.000 0.298 62 F C 2.323 178.202 175.800 0.132 0.000 1.105 62 F CA 1.702 59.796 58.000 0.157 0.000 1.239 62 F CB -0.469 38.616 39.000 0.142 0.000 0.991 62 F HN 0.172 nan 8.300 nan 0.000 0.474 63 A N 0.076 123.113 122.820 0.361 0.000 1.902 63 A HA -0.225 4.102 4.320 0.011 0.000 0.217 63 A C 2.096 179.744 177.584 0.107 0.000 1.181 63 A CA 1.609 53.780 52.037 0.223 0.000 0.623 63 A CB -1.594 17.534 19.000 0.213 0.000 0.818 63 A HN 0.568 nan 8.150 nan 0.000 0.443 64 F N 0.424 120.382 119.950 0.013 0.000 2.069 64 F HA -0.220 4.314 4.527 0.012 0.000 0.298 64 F C 2.310 178.083 175.800 -0.045 0.000 1.113 64 F CA 2.305 60.285 58.000 -0.033 0.000 1.214 64 F CB -0.352 38.594 39.000 -0.089 0.000 0.978 64 F HN 0.164 nan 8.300 nan 0.000 0.474 65 M N -0.206 119.332 119.600 -0.103 0.000 2.213 65 M HA -0.222 4.264 4.480 0.011 0.000 0.263 65 M C 2.193 178.317 176.300 -0.294 0.000 1.062 65 M CA 1.321 56.485 55.300 -0.227 0.000 1.105 65 M CB -0.569 32.000 32.600 -0.053 0.000 1.385 65 M HN 0.249 nan 8.290 nan 0.000 0.417 66 Q N 0.189 119.821 119.800 -0.280 0.000 2.096 66 Q HA -0.232 4.115 4.340 0.011 0.000 0.204 66 Q C 1.833 177.738 176.000 -0.158 0.000 0.982 66 Q CA 1.886 57.558 55.803 -0.218 0.000 0.850 66 Q CB -0.276 28.376 28.738 -0.143 0.000 0.901 66 Q HN 0.672 nan 8.270 nan 0.000 0.422 67 E N 0.277 120.370 120.200 -0.179 0.000 2.021 67 E HA -0.172 4.185 4.350 0.011 0.000 0.189 67 E C 2.077 178.593 176.600 -0.140 0.000 0.980 67 E CA 0.698 57.022 56.400 -0.127 0.000 0.803 67 E CB -0.059 29.567 29.700 -0.124 0.000 0.766 67 E HN 0.130 nan 8.360 nan 0.000 0.449 68 Q N 1.655 121.202 119.800 -0.421 0.000 2.152 68 Q HA -0.263 4.084 4.340 0.011 0.000 0.206 68 Q C 2.251 178.119 176.000 -0.220 0.000 0.985 68 Q CA 2.290 57.838 55.803 -0.424 0.000 0.863 68 Q CB -0.384 27.756 28.738 -0.996 0.000 0.904 68 Q HN 0.445 nan 8.270 nan 0.000 0.422 69 R N -0.260 120.110 120.500 -0.218 0.000 2.200 69 R HA -0.092 4.254 4.340 0.011 0.000 0.234 69 R C 1.562 177.785 176.300 -0.129 0.000 1.127 69 R CA 1.307 57.312 56.100 -0.158 0.000 0.989 69 R CB -0.373 29.843 30.300 -0.140 0.000 0.869 69 R HN 0.146 nan 8.270 nan 0.000 0.459 70 R N -0.186 120.228 120.500 -0.145 0.000 2.334 70 R HA 0.126 4.473 4.340 0.011 0.000 0.220 70 R C 0.533 176.606 176.300 -0.379 0.000 0.917 70 R CA 0.141 56.117 56.100 -0.207 0.000 1.073 70 R CB 0.284 30.430 30.300 -0.257 0.000 1.056 70 R HN 0.470 nan 8.270 nan 0.000 0.506 71 H N -1.347 117.674 119.070 -0.082 0.000 3.241 71 H HA 0.208 4.771 4.556 0.011 0.000 0.260 71 H C 0.431 175.500 175.328 -0.432 0.000 1.084 71 H CA 0.382 56.379 56.048 -0.085 0.000 1.203 71 H CB 1.135 30.841 29.762 -0.093 0.000 1.524 71 H HN 0.129 nan 8.280 nan 0.000 0.521 72 S N 0.088 115.340 115.700 -0.746 0.000 2.656 72 S HA 0.463 4.940 4.470 0.011 0.000 0.265 72 S C -1.402 172.676 174.600 -0.869 0.000 1.132 72 S CA -0.921 56.554 58.200 -1.207 0.000 0.819 72 S CB 1.522 64.436 63.200 -0.476 0.000 1.119 72 S HN 0.062 nan 8.310 nan 0.000 0.476 73 I N 1.331 121.556 120.570 -0.574 0.000 2.439 73 I HA 0.343 4.520 4.170 0.011 0.000 0.285 73 I C -0.356 175.751 176.117 -0.017 0.000 1.021 73 I CA -0.615 60.595 61.300 -0.150 0.000 1.091 73 I CB 1.722 39.743 38.000 0.035 0.000 1.242 73 I HN 0.581 nan 8.210 nan 0.000 0.439 74 M N 5.264 124.912 119.600 0.080 0.000 2.243 74 M HA 0.234 4.721 4.480 0.011 0.000 0.341 74 M C -0.482 175.914 176.300 0.161 0.000 1.130 74 M CA -0.039 55.325 55.300 0.108 0.000 1.162 74 M CB 0.768 33.451 32.600 0.139 0.000 1.497 74 M HN 0.374 nan 8.290 nan 0.000 0.456 75 F N 1.468 121.323 119.950 -0.159 0.000 2.411 75 F HA 0.625 5.159 4.527 0.011 0.000 0.350 75 F C 0.247 175.935 175.800 -0.188 0.000 1.114 75 F CA -0.453 57.447 58.000 -0.166 0.000 1.135 75 F CB 0.707 39.300 39.000 -0.679 0.000 1.120 75 F HN 0.482 nan 8.300 nan 0.000 0.495 76 G N 4.457 112.754 108.800 -0.838 0.000 2.498 76 G HA2 0.418 4.385 3.960 0.011 0.000 0.312 76 G HA3 0.418 4.385 3.960 0.011 0.000 0.312 76 G C -2.104 172.241 174.900 -0.925 0.000 1.230 76 G CA -0.542 44.096 45.100 -0.771 0.000 0.968 76 G HN 0.829 nan 8.290 nan 0.000 0.481 77 H N 0.552 119.171 119.070 -0.751 0.000 2.947 77 H HA 0.314 4.877 4.556 0.011 0.000 0.354 77 H C -1.041 173.954 175.328 -0.555 0.000 1.085 77 H CA -0.602 55.115 56.048 -0.551 0.000 1.253 77 H CB 2.496 32.034 29.762 -0.374 0.000 1.757 77 H HN 0.496 nan 8.280 nan 0.000 0.523 78 Q N 2.374 121.533 119.800 -1.069 0.000 2.332 78 Q HA 0.077 4.424 4.340 0.011 0.000 0.263 78 Q C -0.262 174.962 176.000 -1.292 0.000 0.979 78 Q CA 0.670 55.684 55.803 -1.316 0.000 0.885 78 Q CB -0.021 27.637 28.738 -1.800 0.000 1.218 78 Q HN 0.880 nan 8.270 nan 0.000 0.405 79 H N 1.250 119.791 119.070 -0.882 0.000 2.820 79 H HA -0.253 4.310 4.556 0.012 0.000 0.295 79 H C 0.798 175.970 175.328 -0.260 0.000 1.187 79 H CA 0.546 56.299 56.048 -0.491 0.000 1.144 79 H CB -1.052 28.562 29.762 -0.247 0.000 1.354 79 H HN 0.803 nan 8.280 nan 0.000 0.395 80 E N 1.491 121.511 120.200 -0.300 0.000 2.095 80 E HA -0.220 4.136 4.350 0.011 0.000 0.212 80 E C 2.149 178.908 176.600 0.266 0.000 1.044 80 E CA 2.750 59.188 56.400 0.063 0.000 0.857 80 E CB -0.132 29.474 29.700 -0.157 0.000 0.764 80 E HN 0.680 nan 8.360 nan 0.000 0.462 81 T N -3.515 111.268 114.554 0.382 0.000 3.134 81 T HA 0.181 4.538 4.350 0.011 0.000 0.260 81 T C 1.117 176.042 174.700 0.375 0.000 1.027 81 T CA 0.430 62.782 62.100 0.420 0.000 0.913 81 T CB 0.057 69.194 68.868 0.450 0.000 1.046 81 T HN 0.250 nan 8.240 nan 0.000 0.553 82 T N -1.906 112.892 114.554 0.406 0.000 2.971 82 T HA 0.345 4.702 4.350 0.011 0.000 0.252 82 T C 0.414 175.229 174.700 0.192 0.000 1.022 82 T CA -0.303 61.986 62.100 0.315 0.000 0.980 82 T CB 0.194 69.316 68.868 0.424 0.000 1.044 82 T HN 0.398 nan 8.240 nan 0.000 0.501 83 Q N -0.065 119.844 119.800 0.182 0.000 2.359 83 Q HA 0.669 5.016 4.340 0.011 0.000 0.274 83 Q C -0.992 175.085 176.000 0.127 0.000 1.074 83 Q CA -1.087 54.775 55.803 0.098 0.000 0.810 83 Q CB 2.588 31.326 28.738 -0.001 0.000 1.342 83 Q HN 0.496 nan 8.270 nan 0.000 0.427 84 G N 0.324 109.179 108.800 0.092 0.000 2.489 84 G HA2 0.299 4.266 3.960 0.011 0.000 0.291 84 G HA3 0.299 4.266 3.960 0.011 0.000 0.291 84 G C -0.453 174.479 174.900 0.054 0.000 1.487 84 G CA -0.780 44.374 45.100 0.091 0.000 0.795 84 G HN 0.528 nan 8.290 nan 0.000 0.513 85 L N -0.010 121.235 121.223 0.037 0.000 2.375 85 L HA 0.149 4.496 4.340 0.011 0.000 0.215 85 L C 2.606 179.485 176.870 0.015 0.000 1.108 85 L CA 1.649 56.500 54.840 0.018 0.000 0.830 85 L CB 0.107 42.168 42.059 0.004 0.000 0.959 85 L HN 0.725 nan 8.230 nan 0.000 0.457 86 T N -2.608 111.958 114.554 0.019 0.000 3.044 86 T HA 0.277 4.634 4.350 0.011 0.000 0.260 86 T C 0.605 175.326 174.700 0.035 0.000 1.019 86 T CA -0.455 61.656 62.100 0.019 0.000 0.921 86 T CB -0.315 68.557 68.868 0.008 0.000 1.053 86 T HN 0.183 nan 8.240 nan 0.000 0.533 87 I N 0.524 121.123 120.570 0.050 0.000 2.532 87 I HA 0.572 4.748 4.170 0.011 0.000 0.292 87 I C 1.220 177.366 176.117 0.048 0.000 1.014 87 I CA -0.773 60.564 61.300 0.061 0.000 1.340 87 I CB 1.598 39.652 38.000 0.090 0.000 1.422 87 I HN 0.061 nan 8.210 nan 0.000 0.528 88 T N 1.442 116.024 114.554 0.045 0.000 2.990 88 T HA 0.348 4.705 4.350 0.011 0.000 0.250 88 T C 0.787 175.510 174.700 0.037 0.000 1.041 88 T CA -0.162 61.959 62.100 0.035 0.000 1.010 88 T CB 0.059 68.944 68.868 0.028 0.000 1.003 88 T HN 0.710 nan 8.240 nan 0.000 0.499 89 R N 1.122 121.651 120.500 0.049 0.000 2.686 89 R HA 0.528 4.875 4.340 0.011 0.000 0.286 89 R C -0.023 176.319 176.300 0.069 0.000 0.969 89 R CA -0.248 55.882 56.100 0.049 0.000 0.898 89 R CB 1.721 32.047 30.300 0.043 0.000 1.183 89 R HN 0.253 nan 8.270 nan 0.000 0.456 90 T N -3.021 111.571 114.554 0.063 0.000 3.248 90 T HA 0.013 4.369 4.350 0.011 0.000 0.271 90 T C 0.451 175.195 174.700 0.073 0.000 1.005 90 T CA -0.416 61.733 62.100 0.083 0.000 0.902 90 T CB -0.113 68.796 68.868 0.068 0.000 1.102 90 T HN 0.609 nan 8.240 nan 0.000 0.548 91 D N 0.982 121.418 120.400 0.059 0.000 2.340 91 D HA 0.202 4.849 4.640 0.011 0.000 0.220 91 D C 1.649 177.972 176.300 0.039 0.000 1.039 91 D CA 0.468 54.488 54.000 0.034 0.000 0.866 91 D CB -0.609 40.203 40.800 0.020 0.000 0.913 91 D HN 0.581 nan 8.370 nan 0.000 0.523 92 G N 0.016 108.871 108.800 0.092 0.000 2.159 92 G HA2 -0.303 3.663 3.960 0.011 0.000 0.227 92 G HA3 -0.303 3.663 3.960 0.011 0.000 0.227 92 G C 0.998 175.944 174.900 0.077 0.000 0.986 92 G CA 0.685 45.850 45.100 0.108 0.000 0.651 92 G HN 0.582 nan 8.290 nan 0.000 0.523 93 T N -2.748 111.865 114.554 0.098 0.000 3.044 93 T HA 0.489 4.846 4.350 0.011 0.000 0.250 93 T C 0.765 175.598 174.700 0.222 0.000 1.081 93 T CA 1.006 63.170 62.100 0.107 0.000 1.040 93 T CB 0.520 69.420 68.868 0.053 0.000 0.962 93 T HN 0.528 nan 8.240 nan 0.000 0.506 94 Q N 0.964 120.912 119.800 0.247 0.000 2.433 94 Q HA 0.688 5.034 4.340 0.011 0.000 0.279 94 Q C -1.175 175.030 176.000 0.343 0.000 1.105 94 Q CA -0.959 54.978 55.803 0.224 0.000 0.815 94 Q CB 2.456 31.263 28.738 0.114 0.000 1.403 94 Q HN 0.427 nan 8.270 nan 0.000 0.435 95 S N -0.817 115.043 115.700 0.268 0.000 2.547 95 S HA 0.252 4.728 4.470 0.011 0.000 0.270 95 S C -0.554 174.143 174.600 0.162 0.000 1.150 95 S CA -0.704 57.661 58.200 0.276 0.000 0.850 95 S CB 1.316 64.773 63.200 0.428 0.000 1.118 95 S HN 0.537 nan 8.310 nan 0.000 0.461 96 D N 1.958 122.422 120.400 0.107 0.000 2.144 96 D HA -0.016 4.631 4.640 0.011 0.000 0.199 96 D C 1.781 178.061 176.300 -0.033 0.000 0.984 96 D CA 1.983 55.990 54.000 0.012 0.000 0.834 96 D CB -0.550 40.225 40.800 -0.040 0.000 0.955 96 D HN 0.717 nan 8.370 nan 0.000 0.465 97 T N 0.286 114.846 114.554 0.009 0.000 2.684 97 T HA -0.185 4.171 4.350 0.011 0.000 0.267 97 T C 1.783 176.516 174.700 0.054 0.000 1.036 97 T CA 0.827 62.979 62.100 0.088 0.000 1.148 97 T CB -0.590 68.469 68.868 0.319 0.000 0.863 97 T HN 0.149 nan 8.240 nan 0.000 0.436 98 F N 2.599 122.466 119.950 -0.137 0.000 2.134 98 F HA -0.137 4.397 4.527 0.011 0.000 0.299 98 F C 2.096 177.762 175.800 -0.223 0.000 1.097 98 F CA 1.107 58.912 58.000 -0.325 0.000 1.264 98 F CB -0.258 38.335 39.000 -0.679 0.000 1.001 98 F HN 0.055 nan 8.300 nan 0.000 0.479 99 N N 0.413 119.155 118.700 0.070 0.000 2.381 99 N HA -0.090 4.656 4.740 0.011 0.000 0.182 99 N C 1.777 177.227 175.510 -0.099 0.000 1.025 99 N CA 1.149 54.205 53.050 0.010 0.000 0.888 99 N CB -0.503 38.008 38.487 0.040 0.000 0.965 99 N HN 0.429 nan 8.380 nan 0.000 0.438 100 A N 0.048 122.795 122.820 -0.121 0.000 1.903 100 A HA 0.048 4.374 4.320 0.011 0.000 0.213 100 A C 1.897 179.357 177.584 -0.207 0.000 1.185 100 A CA 1.418 53.385 52.037 -0.117 0.000 0.628 100 A CB -0.014 18.946 19.000 -0.066 0.000 0.830 100 A HN 0.174 nan 8.150 nan 0.000 0.446 101 V N -5.436 114.260 119.914 -0.365 0.000 3.398 101 V HA 0.588 4.715 4.120 0.011 0.000 0.298 101 V C 1.151 176.704 176.094 -0.902 0.000 1.496 101 V CA 0.656 62.536 62.300 -0.701 0.000 1.044 101 V CB -0.393 30.768 31.823 -1.104 0.000 0.880 101 V HN 1.506 nan 8.190 nan 0.000 0.443 102 G N 0.174 108.426 108.800 -0.915 0.000 2.157 102 G HA2 -0.202 3.765 3.960 0.011 0.000 0.248 102 G HA3 -0.202 3.765 3.960 0.011 0.000 0.248 102 G C -0.243 173.919 174.900 -1.230 0.000 0.979 102 G CA 0.444 44.840 45.100 -1.173 0.000 0.650 102 G HN 0.809 nan 8.290 nan 0.000 0.529 103 D N -1.274 118.597 120.400 -0.882 0.000 2.609 103 D HA 0.632 5.279 4.640 0.011 0.000 0.239 103 D C -0.187 176.188 176.300 0.124 0.000 1.229 103 D CA -0.676 53.206 54.000 -0.196 0.000 0.808 103 D CB 0.928 41.787 40.800 0.099 0.000 1.448 103 D HN -0.077 nan 8.370 nan 0.000 0.433 104 F N 0.942 121.201 119.950 0.515 0.000 2.378 104 F HA 0.603 5.136 4.527 0.011 0.000 0.319 104 F C 1.387 177.422 175.800 0.391 0.000 1.155 104 F CA -0.531 57.729 58.000 0.434 0.000 1.157 104 F CB 0.668 39.902 39.000 0.390 0.000 1.252 104 F HN 0.320 nan 8.300 nan 0.000 0.550 105 A N 0.798 123.842 122.820 0.374 0.000 2.466 105 A HA 0.414 4.741 4.320 0.011 0.000 0.238 105 A C 1.028 178.564 177.584 -0.081 0.000 1.074 105 A CA 0.223 52.316 52.037 0.093 0.000 0.774 105 A CB -0.253 18.619 19.000 -0.214 0.000 1.015 105 A HN 0.985 nan 8.150 nan 0.000 0.498 106 A N 1.359 124.135 122.820 -0.074 0.000 1.970 106 A HA 0.349 4.676 4.320 0.011 0.000 0.216 106 A C 0.747 178.309 177.584 -0.037 0.000 1.170 106 A CA 1.188 53.244 52.037 0.032 0.000 0.645 106 A CB -0.211 18.826 19.000 0.061 0.000 0.816 106 A HN 0.817 nan 8.150 nan 0.000 0.447 107 V N 0.422 120.173 119.914 -0.271 0.000 2.417 107 V HA 0.369 4.495 4.120 0.011 0.000 0.291 107 V C -1.348 174.485 176.094 -0.434 0.000 1.024 107 V CA -0.590 61.509 62.300 -0.336 0.000 0.861 107 V CB 0.818 32.210 31.823 -0.718 0.000 0.985 107 V HN 0.371 nan 8.190 nan 0.000 0.436 108 Y N 2.689 122.791 120.300 -0.330 0.000 2.342 108 Y HA 0.669 5.225 4.550 0.011 0.000 0.338 108 Y C 0.838 176.349 175.900 -0.649 0.000 0.965 108 Y CA -0.605 57.181 58.100 -0.523 0.000 1.159 108 Y CB 1.726 39.908 38.460 -0.463 0.000 1.157 108 Y HN 0.693 nan 8.280 nan 0.000 0.486 109 G N 3.425 111.800 108.800 -0.708 0.000 2.356 109 G HA2 0.490 4.457 3.960 0.011 0.000 0.322 109 G HA3 0.490 4.457 3.960 0.011 0.000 0.322 109 G C -1.167 173.213 174.900 -0.866 0.000 1.125 109 G CA -0.363 44.373 45.100 -0.608 0.000 0.885 109 G HN 0.538 nan 8.290 nan 0.000 0.467 110 W N -0.038 121.116 121.300 -0.244 0.000 3.060 110 W HA 0.460 5.126 4.660 0.011 0.000 0.346 110 W C -0.740 175.603 176.519 -0.294 0.000 1.194 110 W CA -0.425 56.774 57.345 -0.244 0.000 1.105 110 W CB 2.260 31.660 29.460 -0.101 0.000 1.487 110 W HN 0.787 nan 8.180 nan 0.000 0.592 111 D N -2.903 117.474 120.400 -0.040 0.000 2.652 111 D HA 0.286 4.933 4.640 0.011 0.000 0.285 111 D C 0.488 176.640 176.300 -0.246 0.000 1.173 111 D CA -0.388 53.419 54.000 -0.322 0.000 0.981 111 D CB 1.112 41.391 40.800 -0.868 0.000 1.440 111 D HN 0.129 nan 8.370 nan 0.000 0.485 112 T N -1.852 112.544 114.554 -0.264 0.000 3.163 112 T HA 0.020 4.376 4.350 0.011 0.000 0.260 112 T C 1.452 176.124 174.700 -0.047 0.000 1.156 112 T CA 0.257 62.281 62.100 -0.127 0.000 1.072 112 T CB -0.608 68.272 68.868 0.019 0.000 0.937 112 T HN 0.389 nan 8.240 nan 0.000 0.528 113 L N 0.580 121.790 121.223 -0.022 0.000 2.551 113 L HA 0.113 4.460 4.340 0.011 0.000 0.228 113 L C 2.166 179.041 176.870 0.007 0.000 1.153 113 L CA 0.471 55.344 54.840 0.056 0.000 0.851 113 L CB -0.279 41.867 42.059 0.146 0.000 0.959 113 L HN 0.291 nan 8.230 nan 0.000 0.451 114 S N -0.995 114.666 115.700 -0.065 0.000 2.540 114 S HA 0.300 4.777 4.470 0.011 0.000 0.218 114 S C 1.496 175.982 174.600 -0.190 0.000 0.977 114 S CA -0.032 58.105 58.200 -0.106 0.000 0.918 114 S CB 0.529 63.642 63.200 -0.143 0.000 0.806 114 S HN 0.284 nan 8.310 nan 0.000 0.496 115 I N -0.468 119.966 120.570 -0.227 0.000 3.878 115 I HA 0.179 4.355 4.170 0.011 0.000 0.273 115 I C -0.187 175.874 176.117 -0.094 0.000 1.165 115 I CA 0.288 61.399 61.300 -0.314 0.000 1.360 115 I CB 0.421 38.056 38.000 -0.608 0.000 1.539 115 I HN -0.049 nan 8.210 nan 0.000 0.447 116 V N 2.868 122.764 119.914 -0.029 0.000 2.498 116 V HA 0.445 4.571 4.120 0.011 0.000 0.279 116 V C 0.589 176.702 176.094 0.031 0.000 1.048 116 V CA -0.981 61.337 62.300 0.031 0.000 0.967 116 V CB 1.051 32.903 31.823 0.048 0.000 0.988 116 V HN 0.301 nan 8.190 nan 0.000 0.473 117 A N 7.527 130.378 122.820 0.051 0.000 2.561 117 A HA 0.272 4.599 4.320 0.011 0.000 0.234 117 A C -0.795 176.822 177.584 0.054 0.000 1.055 117 A CA -0.436 51.634 52.037 0.055 0.000 0.756 117 A CB -0.183 18.857 19.000 0.068 0.000 0.986 117 A HN 0.806 nan 8.150 nan 0.000 0.505 118 P HA 0.105 nan 4.420 nan 0.000 0.256 118 P C -0.556 176.774 177.300 0.050 0.000 1.384 118 P CA -0.176 62.959 63.100 0.058 0.000 0.879 118 P CB -0.221 31.518 31.700 0.065 0.000 1.403 119 K N -0.120 120.306 120.400 0.043 0.000 3.419 119 K HA -0.187 4.139 4.320 0.011 0.000 0.272 119 K C 1.070 177.693 176.600 0.039 0.000 0.973 119 K CA 0.165 56.470 56.287 0.029 0.000 0.749 119 K CB -1.772 30.738 32.500 0.017 0.000 1.403 119 K HN 0.243 nan 8.250 nan 0.000 0.456 120 A N 0.929 123.785 122.820 0.061 0.000 1.978 120 A HA -0.200 4.127 4.320 0.011 0.000 0.220 120 A C 1.724 179.338 177.584 0.050 0.000 1.170 120 A CA 1.527 53.604 52.037 0.066 0.000 0.636 120 A CB -0.069 18.992 19.000 0.101 0.000 0.810 120 A HN 0.614 nan 8.150 nan 0.000 0.448 121 E N -1.041 119.187 120.200 0.046 0.000 2.489 121 E HA 0.352 4.709 4.350 0.011 0.000 0.193 121 E C 0.805 177.410 176.600 0.008 0.000 1.057 121 E CA 0.120 56.536 56.400 0.028 0.000 0.866 121 E CB -0.092 29.637 29.700 0.048 0.000 0.916 121 E HN 0.712 nan 8.360 nan 0.000 0.500 122 G N 1.698 110.500 108.800 0.003 0.000 2.758 122 G HA2 -0.199 3.768 3.960 0.011 0.000 0.686 122 G HA3 -0.199 3.768 3.960 0.011 0.000 0.686 122 G C -0.735 174.144 174.900 -0.035 0.000 1.389 122 G CA -0.722 44.373 45.100 -0.009 0.000 0.845 122 G HN 0.107 nan 8.290 nan 0.000 0.572 123 D N -0.418 119.964 120.400 -0.030 0.000 2.368 123 D HA 0.346 4.992 4.640 0.011 0.000 0.240 123 D C 1.676 177.911 176.300 -0.108 0.000 1.169 123 D CA 1.017 54.997 54.000 -0.033 0.000 0.906 123 D CB 0.816 41.620 40.800 0.008 0.000 1.187 123 D HN 0.804 nan 8.370 nan 0.000 0.435 124 I N -1.775 118.717 120.570 -0.130 0.000 4.102 124 I HA 0.074 4.251 4.170 0.011 0.000 0.325 124 I C 1.236 177.210 176.117 -0.238 0.000 1.471 124 I CA -0.358 60.725 61.300 -0.361 0.000 1.133 124 I CB 0.409 37.937 38.000 -0.787 0.000 1.184 124 I HN 0.030 nan 8.210 nan 0.000 0.451 125 V N 2.135 122.021 119.914 -0.047 0.000 2.287 125 V HA -0.293 3.833 4.120 0.011 0.000 0.248 125 V C 3.088 179.083 176.094 -0.164 0.000 1.053 125 V CA 2.657 64.897 62.300 -0.101 0.000 1.027 125 V CB -0.857 30.907 31.823 -0.099 0.000 0.646 125 V HN 0.655 nan 8.190 nan 0.000 0.447 126 A N -0.693 122.044 122.820 -0.138 0.000 1.902 126 A HA -0.281 4.046 4.320 0.011 0.000 0.217 126 A C 2.129 179.625 177.584 -0.146 0.000 1.181 126 A CA 2.032 53.996 52.037 -0.123 0.000 0.623 126 A CB -0.489 18.458 19.000 -0.087 0.000 0.818 126 A HN 0.590 nan 8.150 nan 0.000 0.443 127 Q N -0.545 119.134 119.800 -0.203 0.000 2.119 127 Q HA -0.037 4.310 4.340 0.011 0.000 0.201 127 Q C 2.041 177.899 176.000 -0.237 0.000 0.972 127 Q CA 1.455 57.137 55.803 -0.201 0.000 0.847 127 Q CB -0.489 28.106 28.738 -0.239 0.000 0.903 127 Q HN 0.431 nan 8.270 nan 0.000 0.433 128 V N 0.925 120.622 119.914 -0.362 0.000 2.295 128 V HA -0.294 3.833 4.120 0.011 0.000 0.246 128 V C 1.919 177.934 176.094 -0.133 0.000 1.049 128 V CA 1.905 64.086 62.300 -0.198 0.000 1.024 128 V CB -0.396 31.331 31.823 -0.161 0.000 0.648 128 V HN 0.322 nan 8.190 nan 0.000 0.447 129 K N -0.133 120.179 120.400 -0.146 0.000 2.097 129 K HA -0.181 4.146 4.320 0.011 0.000 0.206 129 K C 2.241 178.798 176.600 -0.072 0.000 1.049 129 K CA 1.392 57.623 56.287 -0.093 0.000 0.933 129 K CB -0.203 32.233 32.500 -0.106 0.000 0.717 129 K HN 0.408 nan 8.250 nan 0.000 0.442 130 K N 0.378 120.713 120.400 -0.109 0.000 2.057 130 K HA -0.099 4.228 4.320 0.011 0.000 0.207 130 K C 2.229 178.712 176.600 -0.196 0.000 1.049 130 K CA 1.226 57.437 56.287 -0.127 0.000 0.931 130 K CB -0.126 32.303 32.500 -0.120 0.000 0.714 130 K HN 0.125 nan 8.250 nan 0.000 0.440 131 A N 0.674 123.324 122.820 -0.282 0.000 1.902 131 A HA -0.207 4.120 4.320 0.011 0.000 0.217 131 A C 2.058 179.485 177.584 -0.262 0.000 1.181 131 A CA 1.307 53.010 52.037 -0.557 0.000 0.623 131 A CB -0.757 17.617 19.000 -1.043 0.000 0.818 131 A HN 0.388 nan 8.150 nan 0.000 0.443 132 Y N 0.677 120.821 120.300 -0.260 0.000 2.224 132 Y HA -0.048 4.508 4.550 0.011 0.000 0.289 132 Y C 2.611 178.421 175.900 -0.149 0.000 1.146 132 Y CA 0.822 58.804 58.100 -0.196 0.000 1.182 132 Y CB -0.561 37.756 38.460 -0.238 0.000 0.983 132 Y HN 0.304 nan 8.280 nan 0.000 0.524 133 A N 0.157 122.901 122.820 -0.126 0.000 2.019 133 A HA -0.157 4.170 4.320 0.011 0.000 0.219 133 A C 2.207 179.709 177.584 -0.136 0.000 1.164 133 A CA 1.458 53.398 52.037 -0.161 0.000 0.644 133 A CB -0.508 18.436 19.000 -0.093 0.000 0.805 133 A HN 0.492 nan 8.150 nan 0.000 0.449 134 R N -1.465 118.970 120.500 -0.108 0.000 2.313 134 R HA 0.173 4.520 4.340 0.011 0.000 0.199 134 R C 1.165 177.465 176.300 -0.001 0.000 0.958 134 R CA 0.522 56.602 56.100 -0.034 0.000 1.047 134 R CB -0.086 30.204 30.300 -0.016 0.000 0.955 134 R HN 0.673 nan 8.270 nan 0.000 0.481 135 G N 0.312 109.076 108.800 -0.059 0.000 2.136 135 G HA2 -0.235 3.732 3.960 0.011 0.000 0.242 135 G HA3 -0.235 3.732 3.960 0.011 0.000 0.242 135 G C 0.354 175.331 174.900 0.128 0.000 0.989 135 G CA -0.122 44.985 45.100 0.011 0.000 0.682 135 G HN 0.527 nan 8.290 nan 0.000 0.522 136 G N -0.912 107.979 108.800 0.152 0.000 2.599 136 G HA2 0.594 4.561 3.960 0.011 0.000 0.264 136 G HA3 0.594 4.561 3.960 0.011 0.000 0.264 136 G C 0.045 175.143 174.900 0.329 0.000 1.200 136 G CA -0.645 44.626 45.100 0.284 0.000 0.896 136 G HN 0.632 nan 8.290 nan 0.000 0.536 137 I N 0.586 121.346 120.570 0.318 0.000 2.404 137 I HA 0.278 4.454 4.170 0.011 0.000 0.293 137 I C -0.502 175.753 176.117 0.231 0.000 0.992 137 I CA -0.723 60.744 61.300 0.278 0.000 1.149 137 I CB 1.864 39.944 38.000 0.133 0.000 1.315 137 I HN 0.077 nan 8.210 nan 0.000 0.446 138 I N 4.356 125.060 120.570 0.222 0.000 2.412 138 I HA 0.404 4.581 4.170 0.011 0.000 0.296 138 I C 0.130 176.331 176.117 0.140 0.000 0.987 138 I CA -0.356 61.067 61.300 0.205 0.000 1.180 138 I CB 1.361 39.502 38.000 0.235 0.000 1.340 138 I HN 0.468 nan 8.210 nan 0.000 0.455 139 T N 5.561 120.166 114.554 0.084 0.000 2.916 139 T HA 0.684 5.041 4.350 0.011 0.000 0.298 139 T C -1.199 173.529 174.700 0.046 0.000 1.031 139 T CA -0.331 61.796 62.100 0.045 0.000 0.993 139 T CB 1.418 70.285 68.868 -0.002 0.000 1.045 139 T HN 0.279 nan 8.240 nan 0.000 0.454 140 V N 4.813 124.747 119.914 0.034 0.000 2.588 140 V HA 0.649 4.776 4.120 0.011 0.000 0.304 140 V C 0.026 176.016 176.094 -0.174 0.000 1.042 140 V CA -0.847 61.455 62.300 0.003 0.000 0.877 140 V CB 2.115 33.986 31.823 0.080 0.000 0.996 140 V HN 1.073 nan 8.190 nan 0.000 0.425 141 S N 2.581 118.124 115.700 -0.263 0.000 2.565 141 S HA 0.644 5.120 4.470 0.011 0.000 0.290 141 S C 0.018 174.296 174.600 -0.537 0.000 1.150 141 S CA -0.614 57.323 58.200 -0.439 0.000 1.058 141 S CB 1.629 64.664 63.200 -0.276 0.000 1.032 141 S HN 0.971 nan 8.310 nan 0.000 0.510 142 S N 1.215 116.426 115.700 -0.816 0.000 2.528 142 S HA 0.354 4.830 4.470 0.011 0.000 0.277 142 S C -0.694 173.601 174.600 -0.508 0.000 1.297 142 S CA -0.428 57.196 58.200 -0.960 0.000 1.052 142 S CB -0.154 62.022 63.200 -1.706 0.000 0.917 142 S HN 0.805 nan 8.310 nan 0.000 0.492 143 H N 1.806 120.563 119.070 -0.521 0.000 2.716 143 H HA 0.353 4.915 4.556 0.011 0.000 0.230 143 H C -0.880 174.495 175.328 0.078 0.000 1.401 143 H CA -1.418 54.539 56.048 -0.152 0.000 1.168 143 H CB -0.512 29.260 29.762 0.017 0.000 1.935 143 H HN 0.646 nan 8.280 nan 0.000 0.538 144 F N 0.912 120.967 119.950 0.175 0.000 2.518 144 F HA 0.021 4.554 4.527 0.011 0.000 0.359 144 F C 1.060 177.106 175.800 0.410 0.000 1.118 144 F CA -0.411 57.701 58.000 0.187 0.000 1.287 144 F CB 0.737 39.985 39.000 0.415 0.000 1.132 144 F HN 0.171 nan 8.300 nan 0.000 0.587 145 D N 1.354 121.891 120.400 0.228 0.000 2.354 145 D HA -0.095 4.551 4.640 0.011 0.000 0.238 145 D C 0.062 176.582 176.300 0.367 0.000 1.250 145 D CA 0.060 54.216 54.000 0.261 0.000 0.911 145 D CB 0.347 41.177 40.800 0.049 0.000 1.163 145 D HN 0.355 nan 8.370 nan 0.000 0.456 146 N N 0.957 119.689 118.700 0.054 0.000 2.411 146 N HA 0.062 4.809 4.740 0.011 0.000 0.259 146 N C -2.004 173.261 175.510 -0.408 0.000 1.103 146 N CA -1.491 51.203 53.050 -0.593 0.000 0.954 146 N CB 1.358 39.632 38.487 -0.356 0.000 1.085 146 N HN -0.032 nan 8.380 nan 0.000 0.485 147 P HA -0.088 nan 4.420 nan 0.000 0.220 147 P C 0.936 177.927 177.300 -0.515 0.000 1.148 147 P CA 1.186 64.060 63.100 -0.378 0.000 0.803 147 P CB 0.381 31.832 31.700 -0.415 0.000 0.782 148 K N -0.345 119.621 120.400 -0.724 0.000 2.243 148 K HA -0.002 4.325 4.320 0.011 0.000 0.201 148 K C 1.041 177.165 176.600 -0.792 0.000 1.051 148 K CA 1.478 57.045 56.287 -1.199 0.000 0.970 148 K CB 0.063 32.106 32.500 -0.761 0.000 0.755 148 K HN 0.159 nan 8.250 nan 0.000 0.465 149 T N -1.849 112.448 114.554 -0.428 0.000 3.111 149 T HA 0.022 4.378 4.350 0.011 0.000 0.284 149 T C 0.792 175.418 174.700 -0.124 0.000 0.983 149 T CA -0.046 61.913 62.100 -0.236 0.000 0.900 149 T CB 0.190 68.957 68.868 -0.169 0.000 1.132 149 T HN 0.208 nan 8.240 nan 0.000 0.531 150 D N 2.520 122.863 120.400 -0.095 0.000 2.309 150 D HA -0.147 4.500 4.640 0.011 0.000 0.212 150 D C 1.761 178.076 176.300 0.026 0.000 0.968 150 D CA 1.554 55.559 54.000 0.007 0.000 0.882 150 D CB -0.820 40.039 40.800 0.097 0.000 0.918 150 D HN 0.559 nan 8.370 nan 0.000 0.503 151 T N -3.252 111.307 114.554 0.008 0.000 3.113 151 T HA -0.016 4.341 4.350 0.011 0.000 0.256 151 T C 1.364 176.076 174.700 0.019 0.000 1.131 151 T CA 0.224 62.340 62.100 0.026 0.000 1.074 151 T CB 0.012 68.899 68.868 0.031 0.000 0.944 151 T HN -0.005 nan 8.240 nan 0.000 0.516 152 Q N 0.808 120.610 119.800 0.004 0.000 2.280 152 Q HA 0.257 4.604 4.340 0.011 0.000 0.201 152 Q C 0.147 176.158 176.000 0.018 0.000 0.890 152 Q CA 0.059 55.866 55.803 0.005 0.000 0.947 152 Q CB 0.210 28.939 28.738 -0.015 0.000 1.081 152 Q HN 0.612 nan 8.270 nan 0.000 0.502 153 K N 0.084 120.504 120.400 0.032 0.000 2.527 153 K HA 0.112 4.439 4.320 0.011 0.000 0.278 153 K C 0.828 177.464 176.600 0.059 0.000 0.981 153 K CA 0.901 57.220 56.287 0.053 0.000 1.009 153 K CB 0.444 32.989 32.500 0.075 0.000 0.895 153 K HN 0.270 nan 8.250 nan 0.000 0.493 154 G N 1.102 109.947 108.800 0.075 0.000 4.386 154 G HA2 -0.079 3.888 3.960 0.011 0.000 0.183 154 G HA3 -0.079 3.888 3.960 0.011 0.000 0.183 154 G C -0.826 174.134 174.900 0.100 0.000 1.226 154 G CA -0.555 44.590 45.100 0.077 0.000 0.926 154 G HN 0.386 nan 8.290 nan 0.000 0.306 155 V N 2.054 122.022 119.914 0.089 0.000 2.318 155 V HA 0.447 4.574 4.120 0.011 0.000 0.271 155 V C -0.090 176.093 176.094 0.148 0.000 1.030 155 V CA -0.708 61.660 62.300 0.113 0.000 0.844 155 V CB 0.792 32.658 31.823 0.072 0.000 1.015 155 V HN 0.413 nan 8.190 nan 0.000 0.460 156 W N 9.070 130.390 121.300 0.033 0.000 2.257 156 W HA 0.257 4.924 4.660 0.011 0.000 0.337 156 W C -1.168 175.372 176.519 0.034 0.000 1.321 156 W CA -0.913 56.458 57.345 0.044 0.000 1.267 156 W CB 0.919 30.394 29.460 0.025 0.000 1.187 156 W HN 0.447 nan 8.180 nan 0.000 0.565 157 P HA 0.061 nan 4.420 nan 0.000 0.266 157 P C -0.543 176.466 177.300 -0.486 0.000 1.561 157 P CA -0.041 62.283 63.100 -1.293 0.000 1.089 157 P CB -0.002 30.723 31.700 -1.625 0.000 1.534 158 V N 1.312 121.098 119.914 -0.214 0.000 2.681 158 V HA 0.145 4.271 4.120 0.011 0.000 0.306 158 V C 1.868 177.930 176.094 -0.053 0.000 1.077 158 V CA 1.916 64.158 62.300 -0.097 0.000 1.224 158 V CB -0.594 31.205 31.823 -0.041 0.000 0.879 158 V HN 0.609 nan 8.190 nan 0.000 0.494 159 G N 3.339 112.117 108.800 -0.037 0.000 2.179 159 G HA2 -0.261 3.706 3.960 0.011 0.000 0.260 159 G HA3 -0.261 3.706 3.960 0.011 0.000 0.260 159 G C 0.362 175.299 174.900 0.062 0.000 0.977 159 G CA 0.694 45.791 45.100 -0.005 0.000 0.641 159 G HN 1.225 nan 8.290 nan 0.000 0.533 160 T N -3.032 111.573 114.554 0.085 0.000 2.888 160 T HA 0.695 5.051 4.350 0.011 0.000 0.283 160 T C 1.596 176.490 174.700 0.323 0.000 1.013 160 T CA 0.856 63.083 62.100 0.211 0.000 0.938 160 T CB 1.203 70.218 68.868 0.246 0.000 1.298 160 T HN 0.282 nan 8.240 nan 0.000 0.580 161 S N -0.467 115.441 115.700 0.347 0.000 2.383 161 S HA -0.075 4.402 4.470 0.011 0.000 0.229 161 S C 1.319 175.967 174.600 0.080 0.000 1.030 161 S CA 1.334 59.655 58.200 0.201 0.000 1.002 161 S CB -0.618 62.428 63.200 -0.256 0.000 0.829 161 S HN 0.781 nan 8.310 nan 0.000 0.467 162 W N 1.901 123.327 121.300 0.210 0.000 3.077 162 W HA 0.187 4.855 4.660 0.013 0.000 0.245 162 W C 0.478 176.946 176.519 -0.084 0.000 1.316 162 W CA -0.540 56.848 57.345 0.072 0.000 1.537 162 W CB -0.166 29.242 29.460 -0.087 0.000 1.131 162 W HN 0.098 nan 8.180 nan 0.000 0.695 163 D N 1.016 121.497 120.400 0.134 0.000 2.344 163 D HA -0.014 4.632 4.640 0.011 0.000 0.253 163 D C 0.954 177.316 176.300 0.104 0.000 1.255 163 D CA 0.322 54.349 54.000 0.045 0.000 0.894 163 D CB 0.866 41.672 40.800 0.009 0.000 1.067 163 D HN 0.227 nan 8.370 nan 0.000 0.492 164 Q N 1.756 121.591 119.800 0.057 0.000 2.515 164 Q HA -0.009 4.338 4.340 0.011 0.000 0.212 164 Q C 0.271 176.303 176.000 0.054 0.000 0.970 164 Q CA 0.429 56.260 55.803 0.046 0.000 0.941 164 Q CB 0.083 28.828 28.738 0.013 0.000 0.998 164 Q HN 0.460 nan 8.270 nan 0.000 0.518 165 T N 3.838 118.417 114.554 0.041 0.000 2.822 165 T HA 0.042 4.399 4.350 0.011 0.000 0.288 165 T C -2.376 172.358 174.700 0.056 0.000 0.991 165 T CA -0.859 61.252 62.100 0.018 0.000 1.176 165 T CB 0.273 69.121 68.868 -0.033 0.000 0.951 165 T HN 0.030 nan 8.240 nan 0.000 0.526 166 P HA 0.210 nan 4.420 nan 0.000 0.261 166 P C -0.294 177.056 177.300 0.084 0.000 1.183 166 P CA 0.069 63.229 63.100 0.100 0.000 0.761 166 P CB 0.424 32.162 31.700 0.064 0.000 0.785 167 A N 3.144 126.071 122.820 0.178 0.000 2.635 167 A HA 0.174 4.501 4.320 0.011 0.000 0.279 167 A C 1.331 179.003 177.584 0.148 0.000 1.122 167 A CA 0.016 52.068 52.037 0.024 0.000 0.965 167 A CB -0.285 18.512 19.000 -0.339 0.000 1.221 167 A HN 0.306 nan 8.150 nan 0.000 0.566 168 V N -0.553 119.525 119.914 0.274 0.000 2.302 168 V HA -0.156 3.970 4.120 0.011 0.000 0.243 168 V C 2.472 178.623 176.094 0.095 0.000 1.036 168 V CA 2.183 64.626 62.300 0.239 0.000 1.020 168 V CB -0.736 31.219 31.823 0.220 0.000 0.657 168 V HN 0.318 nan 8.190 nan 0.000 0.453 169 V N 0.667 120.624 119.914 0.072 0.000 2.282 169 V HA -0.278 3.848 4.120 0.011 0.000 0.249 169 V C 1.994 178.094 176.094 0.011 0.000 1.057 169 V CA 2.308 64.624 62.300 0.028 0.000 1.032 169 V CB -0.691 31.150 31.823 0.030 0.000 0.645 169 V HN 0.580 nan 8.190 nan 0.000 0.447 170 D N -0.314 120.109 120.400 0.038 0.000 2.363 170 D HA -0.016 4.631 4.640 0.011 0.000 0.226 170 D C 1.983 178.307 176.300 0.039 0.000 1.020 170 D CA 1.139 55.174 54.000 0.059 0.000 0.892 170 D CB 0.131 41.039 40.800 0.180 0.000 0.900 170 D HN 0.644 nan 8.370 nan 0.000 0.531 171 S N -1.071 114.624 115.700 -0.009 0.000 2.540 171 S HA 0.167 4.644 4.470 0.011 0.000 0.222 171 S C 0.801 175.303 174.600 -0.163 0.000 1.008 171 S CA -0.454 57.711 58.200 -0.058 0.000 0.939 171 S CB 0.300 63.466 63.200 -0.057 0.000 0.865 171 S HN 0.014 nan 8.310 nan 0.000 0.499 172 L N 1.802 122.911 121.223 -0.190 0.000 2.466 172 L HA 0.417 4.764 4.340 0.011 0.000 0.257 172 L C -2.414 174.246 176.870 -0.351 0.000 1.189 172 L CA -2.534 52.083 54.840 -0.371 0.000 0.813 172 L CB -0.098 41.812 42.059 -0.248 0.000 1.118 172 L HN -0.045 nan 8.230 nan 0.000 0.471 173 P HA -0.016 nan 4.420 nan 0.000 0.261 173 P C 0.598 177.809 177.300 -0.148 0.000 1.173 173 P CA 1.226 64.178 63.100 -0.246 0.000 0.760 173 P CB 0.551 32.142 31.700 -0.181 0.000 0.783 174 G N 2.074 110.809 108.800 -0.109 0.000 2.308 174 G HA2 -0.158 3.809 3.960 0.011 0.000 0.221 174 G HA3 -0.158 3.809 3.960 0.011 0.000 0.221 174 G C 0.629 175.472 174.900 -0.095 0.000 1.032 174 G CA -0.205 44.844 45.100 -0.085 0.000 0.623 174 G HN 0.877 nan 8.290 nan 0.000 0.506 175 G N 0.139 108.873 108.800 -0.110 0.000 2.483 175 G HA2 0.623 4.590 3.960 0.011 0.000 0.248 175 G HA3 0.623 4.590 3.960 0.011 0.000 0.248 175 G C 1.229 176.037 174.900 -0.154 0.000 1.248 175 G CA 0.855 45.894 45.100 -0.102 0.000 0.838 175 G HN 1.353 nan 8.290 nan 0.000 0.566 176 A N 1.221 123.907 122.820 -0.224 0.000 2.019 176 A HA -0.018 4.309 4.320 0.011 0.000 0.219 176 A C 1.382 178.593 177.584 -0.622 0.000 1.164 176 A CA 1.019 52.786 52.037 -0.449 0.000 0.644 176 A CB -0.299 18.331 19.000 -0.618 0.000 0.805 176 A HN 0.719 nan 8.150 nan 0.000 0.449 177 Y N -0.689 119.539 120.300 -0.120 0.000 2.607 177 Y HA 0.130 4.687 4.550 0.011 0.000 0.266 177 Y C 1.866 177.653 175.900 -0.188 0.000 1.178 177 Y CA -0.150 57.858 58.100 -0.155 0.000 1.226 177 Y CB -0.161 38.195 38.460 -0.174 0.000 1.144 177 Y HN 0.423 nan 8.280 nan 0.000 0.528 178 N N 1.644 120.285 118.700 -0.098 0.000 2.149 178 N HA -0.142 4.605 4.740 0.011 0.000 0.188 178 N C -1.145 174.289 175.510 -0.127 0.000 1.019 178 N CA 1.301 54.273 53.050 -0.130 0.000 0.857 178 N CB -0.477 37.919 38.487 -0.152 0.000 0.997 178 N HN 0.220 nan 8.380 nan 0.000 0.426 179 P HA -0.058 nan 4.420 nan 0.000 0.218 179 P C 1.725 178.923 177.300 -0.171 0.000 1.149 179 P CA 0.691 63.728 63.100 -0.105 0.000 0.817 179 P CB 0.089 31.740 31.700 -0.081 0.000 0.785 180 V N -0.368 119.426 119.914 -0.200 0.000 2.307 180 V HA -0.199 3.928 4.120 0.011 0.000 0.245 180 V C 2.362 177.994 176.094 -0.770 0.000 1.045 180 V CA 1.475 63.558 62.300 -0.361 0.000 1.024 180 V CB -1.313 30.369 31.823 -0.235 0.000 0.651 180 V HN 0.053 nan 8.190 nan 0.000 0.449 181 L N 1.196 122.055 121.223 -0.606 0.000 2.042 181 L HA -0.156 4.191 4.340 0.011 0.000 0.210 181 L C 2.165 178.740 176.870 -0.491 0.000 1.076 181 L CA 1.981 56.465 54.840 -0.593 0.000 0.749 181 L CB -1.089 40.856 42.059 -0.189 0.000 0.893 181 L HN 0.314 nan 8.230 nan 0.000 0.432 182 N N 0.208 118.682 118.700 -0.377 0.000 2.223 182 N HA -0.118 4.629 4.740 0.011 0.000 0.185 182 N C 1.815 177.170 175.510 -0.257 0.000 1.016 182 N CA 1.341 54.133 53.050 -0.431 0.000 0.863 182 N CB -0.865 37.470 38.487 -0.252 0.000 0.983 182 N HN 0.548 nan 8.380 nan 0.000 0.429 183 G N -0.075 108.587 108.800 -0.231 0.000 2.418 183 G HA2 -0.222 3.745 3.960 0.011 0.000 0.217 183 G HA3 -0.222 3.745 3.960 0.011 0.000 0.217 183 G C 1.359 176.252 174.900 -0.011 0.000 1.158 183 G CA 0.445 45.487 45.100 -0.096 0.000 0.771 183 G HN 0.408 nan 8.290 nan 0.000 0.545 184 Y N 0.370 120.547 120.300 -0.205 0.000 2.145 184 Y HA -0.036 4.520 4.550 0.011 0.000 0.286 184 Y C 2.827 178.581 175.900 -0.244 0.000 1.145 184 Y CA 0.250 58.156 58.100 -0.323 0.000 1.148 184 Y CB -0.297 37.686 38.460 -0.794 0.000 0.981 184 Y HN 0.049 nan 8.280 nan 0.000 0.507 185 L N -0.124 121.038 121.223 -0.102 0.000 2.131 185 L HA -0.226 4.120 4.340 0.011 0.000 0.210 185 L C 1.811 178.777 176.870 0.160 0.000 1.092 185 L CA 0.957 55.820 54.840 0.039 0.000 0.759 185 L CB -0.513 41.472 42.059 -0.123 0.000 0.903 185 L HN 0.234 nan 8.230 nan 0.000 0.435 186 D N -0.063 120.429 120.400 0.154 0.000 2.123 186 D HA -0.200 4.446 4.640 0.011 0.000 0.196 186 D C 2.321 178.698 176.300 0.128 0.000 0.992 186 D CA 1.217 55.324 54.000 0.179 0.000 0.833 186 D CB -0.102 40.783 40.800 0.141 0.000 0.954 186 D HN 0.410 nan 8.370 nan 0.000 0.455 187 Q N 0.015 119.887 119.800 0.120 0.000 2.079 187 Q HA -0.062 4.285 4.340 0.011 0.000 0.200 187 Q C 2.411 178.503 176.000 0.154 0.000 0.974 187 Q CA 0.655 56.532 55.803 0.125 0.000 0.840 187 Q CB 0.102 28.908 28.738 0.113 0.000 0.898 187 Q HN 0.130 nan 8.270 nan 0.000 0.430 188 V N 1.070 121.077 119.914 0.155 0.000 2.287 188 V HA -0.307 3.820 4.120 0.011 0.000 0.248 188 V C 2.271 178.461 176.094 0.160 0.000 1.053 188 V CA 1.943 64.338 62.300 0.157 0.000 1.027 188 V CB -0.994 30.922 31.823 0.154 0.000 0.646 188 V HN 0.412 nan 8.190 nan 0.000 0.447 189 A N -0.358 122.515 122.820 0.089 0.000 1.902 189 A HA -0.282 4.045 4.320 0.011 0.000 0.217 189 A C 2.276 179.861 177.584 0.002 0.000 1.181 189 A CA 2.040 54.069 52.037 -0.012 0.000 0.623 189 A CB -0.539 18.461 19.000 0.001 0.000 0.818 189 A HN 0.644 nan 8.150 nan 0.000 0.443 190 E N -1.502 118.736 120.200 0.062 0.000 2.077 190 E HA -0.255 4.101 4.350 0.011 0.000 0.193 190 E C 1.779 178.420 176.600 0.068 0.000 0.989 190 E CA 1.456 57.883 56.400 0.045 0.000 0.800 190 E CB -0.323 29.414 29.700 0.062 0.000 0.746 190 E HN 0.755 nan 8.360 nan 0.000 0.452 191 W N 0.995 122.263 121.300 -0.052 0.000 2.333 191 W HA -0.202 4.464 4.660 0.010 0.000 0.316 191 W C 2.248 178.716 176.519 -0.085 0.000 1.215 191 W CA 2.542 59.855 57.345 -0.053 0.000 1.278 191 W CB -0.563 28.887 29.460 -0.018 0.000 1.154 191 W HN 0.177 nan 8.180 nan 0.000 0.486 192 A N 0.608 123.485 122.820 0.096 0.000 1.902 192 A HA -0.249 4.078 4.320 0.011 0.000 0.217 192 A C 1.766 179.160 177.584 -0.317 0.000 1.181 192 A CA 1.982 53.896 52.037 -0.205 0.000 0.623 192 A CB -1.091 17.668 19.000 -0.402 0.000 0.818 192 A HN 0.437 nan 8.150 nan 0.000 0.443 193 N N 0.531 119.092 118.700 -0.231 0.000 2.453 193 N HA -0.067 4.680 4.740 0.011 0.000 0.183 193 N C 0.720 176.109 175.510 -0.202 0.000 1.041 193 N CA 0.891 53.820 53.050 -0.202 0.000 0.900 193 N CB -0.286 38.115 38.487 -0.144 0.000 0.961 193 N HN 0.532 nan 8.380 nan 0.000 0.443 194 N N 0.050 118.606 118.700 -0.240 0.000 2.184 194 N HA 0.041 4.788 4.740 0.011 0.000 0.206 194 N C -0.314 174.999 175.510 -0.328 0.000 1.151 194 N CA -0.168 52.742 53.050 -0.233 0.000 0.878 194 N CB 0.873 39.253 38.487 -0.178 0.000 1.014 194 N HN 0.090 nan 8.380 nan 0.000 0.512 195 L N 2.271 123.218 121.223 -0.460 0.000 2.404 195 L HA 0.177 4.523 4.340 0.011 0.000 0.277 195 L C -0.316 176.313 176.870 -0.402 0.000 1.184 195 L CA 0.392 54.895 54.840 -0.563 0.000 1.013 195 L CB -0.440 41.107 42.059 -0.853 0.000 1.318 195 L HN -0.177 nan 8.230 nan 0.000 0.435 196 K N 2.112 122.327 120.400 -0.307 0.000 2.328 196 K HA 0.437 4.764 4.320 0.011 0.000 0.246 196 K C -0.630 175.861 176.600 -0.181 0.000 0.955 196 K CA -0.916 55.233 56.287 -0.231 0.000 0.817 196 K CB 1.544 33.942 32.500 -0.170 0.000 1.208 196 K HN 0.524 nan 8.250 nan 0.000 0.432 197 D N 0.357 120.682 120.400 -0.125 0.000 2.440 197 D HA 0.002 4.649 4.640 0.011 0.000 0.269 197 D C 0.587 176.863 176.300 -0.039 0.000 1.249 197 D CA -0.161 53.820 54.000 -0.031 0.000 1.055 197 D CB 0.433 41.298 40.800 0.108 0.000 1.104 197 D HN 0.315 nan 8.370 nan 0.000 0.561 198 E N -1.084 119.103 120.200 -0.021 0.000 2.338 198 E HA -0.102 4.255 4.350 0.011 0.000 0.197 198 E C 1.313 177.895 176.600 -0.030 0.000 1.007 198 E CA 0.757 57.139 56.400 -0.031 0.000 0.849 198 E CB -0.071 29.612 29.700 -0.029 0.000 0.774 198 E HN 0.437 nan 8.360 nan 0.000 0.506 199 Q N -0.795 118.991 119.800 -0.024 0.000 2.319 199 Q HA 0.196 4.543 4.340 0.011 0.000 0.202 199 Q C 1.077 177.058 176.000 -0.032 0.000 0.896 199 Q CA 0.515 56.304 55.803 -0.023 0.000 0.942 199 Q CB 0.927 29.657 28.738 -0.014 0.000 1.083 199 Q HN 0.319 nan 8.270 nan 0.000 0.510 200 G N 1.667 110.440 108.800 -0.045 0.000 2.143 200 G HA2 -0.276 3.691 3.960 0.011 0.000 0.249 200 G HA3 -0.276 3.691 3.960 0.011 0.000 0.249 200 G C 0.044 174.903 174.900 -0.068 0.000 0.981 200 G CA -0.118 44.946 45.100 -0.060 0.000 0.665 200 G HN 0.232 nan 8.290 nan 0.000 0.528 201 R N -0.389 120.076 120.500 -0.058 0.000 2.457 201 R HA 0.594 4.941 4.340 0.011 0.000 0.284 201 R C 0.764 176.992 176.300 -0.121 0.000 1.024 201 R CA -0.756 55.307 56.100 -0.063 0.000 1.025 201 R CB 1.007 31.294 30.300 -0.022 0.000 1.063 201 R HN 0.228 nan 8.270 nan 0.000 0.493 202 L N 2.898 124.038 121.223 -0.138 0.000 2.461 202 L HA 0.168 4.514 4.340 0.011 0.000 0.272 202 L C 0.419 177.103 176.870 -0.311 0.000 1.197 202 L CA 0.189 54.902 54.840 -0.211 0.000 0.836 202 L CB 0.297 42.254 42.059 -0.170 0.000 1.105 202 L HN 0.388 nan 8.230 nan 0.000 0.477 203 I N 4.075 124.371 120.570 -0.458 0.000 2.315 203 I HA 0.244 4.420 4.170 0.011 0.000 0.291 203 I C -2.054 173.809 176.117 -0.424 0.000 1.006 203 I CA -1.998 58.835 61.300 -0.778 0.000 1.265 203 I CB 1.321 38.775 38.000 -0.909 0.000 1.387 203 I HN 0.312 nan 8.210 nan 0.000 0.475 204 P HA 0.125 nan 4.420 nan 0.000 0.268 204 P C -0.934 176.414 177.300 0.080 0.000 1.205 204 P CA -0.048 63.062 63.100 0.017 0.000 0.771 204 P CB 0.787 32.611 31.700 0.208 0.000 0.858 205 V N 4.511 124.535 119.914 0.183 0.000 2.760 205 V HA 0.323 4.450 4.120 0.011 0.000 0.309 205 V C 0.082 176.211 176.094 0.059 0.000 1.077 205 V CA -0.549 61.845 62.300 0.158 0.000 0.910 205 V CB 2.098 34.058 31.823 0.229 0.000 1.008 205 V HN 0.371 nan 8.190 nan 0.000 0.424 206 I N 4.998 125.611 120.570 0.071 0.000 2.294 206 I HA 0.239 4.416 4.170 0.011 0.000 0.295 206 I C -0.598 175.488 176.117 -0.053 0.000 1.098 206 I CA 0.003 61.337 61.300 0.055 0.000 1.277 206 I CB 0.162 38.271 38.000 0.182 0.000 1.434 206 I HN 0.471 nan 8.210 nan 0.000 0.498 207 F N 7.278 126.938 119.950 -0.483 0.000 2.404 207 F HA 0.377 4.911 4.527 0.011 0.000 0.358 207 F C 0.538 176.181 175.800 -0.262 0.000 1.120 207 F CA -0.664 56.976 58.000 -0.599 0.000 1.144 207 F CB 0.514 38.742 39.000 -1.287 0.000 1.133 207 F HN 0.343 nan 8.300 nan 0.000 0.495 208 R N 7.265 127.375 120.500 -0.649 0.000 2.215 208 R HA 0.488 4.834 4.340 0.011 0.000 0.336 208 R C -1.504 174.358 176.300 -0.731 0.000 0.996 208 R CA -0.492 55.356 56.100 -0.420 0.000 0.847 208 R CB 0.484 30.664 30.300 -0.201 0.000 1.127 208 R HN 0.782 nan 8.270 nan 0.000 0.465 209 L N 5.458 126.342 121.223 -0.564 0.000 2.307 209 L HA 0.324 4.671 4.340 0.011 0.000 0.282 209 L C -0.295 176.316 176.870 -0.432 0.000 1.051 209 L CA -0.631 53.694 54.840 -0.859 0.000 0.804 209 L CB 0.839 42.263 42.059 -1.058 0.000 1.197 209 L HN 0.768 nan 8.230 nan 0.000 0.431 210 Y N 1.302 121.202 120.300 -0.666 0.000 3.001 210 Y HA -0.286 4.270 4.550 0.010 0.000 0.199 210 Y C 0.873 176.733 175.900 -0.066 0.000 1.320 210 Y CA 0.249 57.779 58.100 -0.951 0.000 0.974 210 Y CB -2.028 35.976 38.460 -0.759 0.000 1.291 210 Y HN 0.692 nan 8.280 nan 0.000 0.465 211 H N -0.816 118.247 119.070 -0.012 0.000 2.745 211 H HA 0.331 4.894 4.556 0.011 0.000 0.373 211 H C 0.719 176.269 175.328 0.371 0.000 1.226 211 H CA -0.348 55.791 56.048 0.152 0.000 1.435 211 H CB 0.546 30.357 29.762 0.081 0.000 1.461 211 H HN 0.432 nan 8.280 nan 0.000 0.616 212 E N 0.110 120.344 120.200 0.057 0.000 2.476 212 E HA -0.306 4.050 4.350 0.011 0.000 0.251 212 E C 0.323 176.779 176.600 -0.241 0.000 1.130 212 E CA 0.577 56.934 56.400 -0.073 0.000 0.736 212 E CB -1.056 28.658 29.700 0.023 0.000 1.298 212 E HN 0.869 nan 8.360 nan 0.000 0.400 213 N N -0.497 118.127 118.700 -0.128 0.000 2.494 213 N HA -0.098 4.649 4.740 0.011 0.000 0.182 213 N C 1.279 176.545 175.510 -0.408 0.000 1.076 213 N CA 1.500 54.422 53.050 -0.215 0.000 0.908 213 N CB -0.177 38.087 38.487 -0.371 0.000 0.967 213 N HN 0.305 nan 8.380 nan 0.000 0.449 214 T N -3.770 110.543 114.554 -0.401 0.000 3.129 214 T HA 0.315 4.671 4.350 0.011 0.000 0.251 214 T C 0.907 175.347 174.700 -0.433 0.000 1.117 214 T CA -0.141 61.746 62.100 -0.355 0.000 1.034 214 T CB -0.000 68.667 68.868 -0.335 0.000 0.968 214 T HN 0.229 nan 8.240 nan 0.000 0.526 215 G N 0.641 108.995 108.800 -0.744 0.000 2.597 215 G HA2 0.492 4.458 3.960 0.011 0.000 0.317 215 G HA3 0.492 4.458 3.960 0.011 0.000 0.317 215 G C 0.208 174.497 174.900 -1.018 0.000 1.230 215 G CA -0.453 44.007 45.100 -1.068 0.000 0.996 215 G HN 0.260 nan 8.290 nan 0.000 0.490 216 S N -1.657 113.600 115.700 -0.739 0.000 2.601 216 S HA 0.058 4.535 4.470 0.011 0.000 0.244 216 S C 0.935 175.304 174.600 -0.385 0.000 1.001 216 S CA -0.256 57.663 58.200 -0.468 0.000 0.984 216 S CB -0.420 62.659 63.200 -0.201 0.000 0.842 216 S HN 0.818 nan 8.310 nan 0.000 0.474 217 W N 0.195 121.232 121.300 -0.437 0.000 2.905 217 W HA 0.545 5.213 4.660 0.012 0.000 0.251 217 W C -0.016 176.111 176.519 -0.653 0.000 1.305 217 W CA -0.973 56.084 57.345 -0.480 0.000 1.465 217 W CB -0.593 28.577 29.460 -0.482 0.000 1.122 217 W HN 0.087 nan 8.180 nan 0.000 0.659 218 F N 1.047 120.529 119.950 -0.780 0.000 2.523 218 F HA 0.220 4.753 4.527 0.011 0.000 0.329 218 F C 1.591 176.843 175.800 -0.913 0.000 1.061 218 F CA -1.644 55.658 58.000 -1.162 0.000 0.967 218 F CB 0.760 38.410 39.000 -2.252 0.000 1.218 218 F HN -0.075 nan 8.300 nan 0.000 0.480 219 W N 0.612 121.642 121.300 -0.451 0.000 2.611 219 W HA -0.108 4.559 4.660 0.011 0.000 0.251 219 W C 0.538 177.047 176.519 -0.016 0.000 1.265 219 W CA 0.225 57.479 57.345 -0.152 0.000 1.295 219 W CB -0.920 28.544 29.460 0.006 0.000 1.129 219 W HN 0.804 nan 8.180 nan 0.000 0.630 220 W N 1.819 122.949 121.300 -0.283 0.000 3.239 220 W HA 0.678 5.345 4.660 0.011 0.000 0.368 220 W C 0.751 177.218 176.519 -0.087 0.000 1.154 220 W CA -1.124 56.089 57.345 -0.221 0.000 1.860 220 W CB -0.890 28.215 29.460 -0.592 0.000 1.094 220 W HN -0.162 nan 8.180 nan 0.000 0.643 221 G N 1.642 110.284 108.800 -0.263 0.000 2.570 221 G HA2 0.023 3.990 3.960 0.011 0.000 0.276 221 G HA3 0.023 3.990 3.960 0.011 0.000 0.276 221 G C 0.736 175.530 174.900 -0.177 0.000 1.346 221 G CA 0.373 45.279 45.100 -0.322 0.000 1.034 221 G HN 0.272 nan 8.290 nan 0.000 0.512 222 D N -1.350 118.908 120.400 -0.237 0.000 2.347 222 D HA -0.045 4.601 4.640 0.011 0.000 0.215 222 D C 1.564 177.811 176.300 -0.089 0.000 0.976 222 D CA 0.753 54.665 54.000 -0.147 0.000 0.884 222 D CB 0.093 40.794 40.800 -0.165 0.000 0.915 222 D HN 0.442 nan 8.370 nan 0.000 0.526 223 K N -0.725 119.616 120.400 -0.100 0.000 2.379 223 K HA 0.097 4.424 4.320 0.011 0.000 0.194 223 K C 1.199 177.786 176.600 -0.021 0.000 1.031 223 K CA 0.221 56.476 56.287 -0.053 0.000 1.037 223 K CB 0.441 32.907 32.500 -0.057 0.000 0.824 223 K HN -0.004 nan 8.250 nan 0.000 0.516 224 Q N 0.012 119.802 119.800 -0.015 0.000 2.282 224 Q HA 0.080 4.427 4.340 0.011 0.000 0.206 224 Q C -0.464 175.581 176.000 0.076 0.000 0.878 224 Q CA -0.107 55.720 55.803 0.041 0.000 0.944 224 Q CB 1.290 30.069 28.738 0.069 0.000 1.100 224 Q HN 0.135 nan 8.270 nan 0.000 0.509 225 S N -2.054 113.683 115.700 0.061 0.000 2.552 225 S HA 0.493 4.970 4.470 0.011 0.000 0.272 225 S C -0.177 174.462 174.600 0.064 0.000 1.150 225 S CA -0.833 57.418 58.200 0.085 0.000 0.849 225 S CB 1.043 64.334 63.200 0.152 0.000 1.113 225 S HN 0.129 nan 8.310 nan 0.000 0.458 226 T N -0.779 113.812 114.554 0.061 0.000 2.828 226 T HA 0.492 4.849 4.350 0.011 0.000 0.290 226 T C -1.955 172.791 174.700 0.076 0.000 1.019 226 T CA -1.275 60.855 62.100 0.050 0.000 1.031 226 T CB -0.087 68.805 68.868 0.039 0.000 1.001 226 T HN 0.334 nan 8.240 nan 0.000 0.531 227 P HA -0.122 nan 4.420 nan 0.000 0.215 227 P C 1.543 178.904 177.300 0.102 0.000 1.157 227 P CA 1.137 64.290 63.100 0.088 0.000 0.874 227 P CB 0.057 31.792 31.700 0.058 0.000 0.790 228 E N 0.046 120.282 120.200 0.060 0.000 2.110 228 E HA -0.227 4.130 4.350 0.011 0.000 0.193 228 E C 2.058 178.674 176.600 0.027 0.000 0.988 228 E CA 1.616 58.036 56.400 0.033 0.000 0.804 228 E CB -0.802 28.909 29.700 0.019 0.000 0.745 228 E HN 0.239 nan 8.360 nan 0.000 0.458 229 Q N -1.311 118.517 119.800 0.047 0.000 2.119 229 Q HA -0.163 4.184 4.340 0.011 0.000 0.201 229 Q C 1.893 177.919 176.000 0.044 0.000 0.972 229 Q CA 1.555 57.380 55.803 0.035 0.000 0.847 229 Q CB -0.342 28.427 28.738 0.052 0.000 0.903 229 Q HN 0.448 nan 8.270 nan 0.000 0.433 230 Y N 1.567 121.867 120.300 -0.000 0.000 2.145 230 Y HA -0.225 4.330 4.550 0.009 0.000 0.286 230 Y C 1.766 177.663 175.900 -0.006 0.000 1.145 230 Y CA 1.588 59.692 58.100 0.007 0.000 1.148 230 Y CB 0.124 38.609 38.460 0.042 0.000 0.981 230 Y HN -0.112 nan 8.280 nan 0.000 0.507 231 K N -0.339 120.054 120.400 -0.011 0.000 2.063 231 K HA -0.226 4.101 4.320 0.011 0.000 0.208 231 K C 2.096 178.556 176.600 -0.233 0.000 1.048 231 K CA 1.594 57.785 56.287 -0.159 0.000 0.928 231 K CB -0.190 32.245 32.500 -0.108 0.000 0.713 231 K HN 0.353 nan 8.250 nan 0.000 0.442 232 Q N 0.742 120.444 119.800 -0.162 0.000 2.084 232 Q HA -0.150 4.197 4.340 0.011 0.000 0.202 232 Q C 2.257 178.177 176.000 -0.133 0.000 0.978 232 Q CA 1.092 56.804 55.803 -0.152 0.000 0.844 232 Q CB -0.411 28.270 28.738 -0.095 0.000 0.898 232 Q HN 0.243 nan 8.270 nan 0.000 0.426 233 L N -0.084 121.033 121.223 -0.176 0.000 2.012 233 L HA -0.148 4.199 4.340 0.011 0.000 0.210 233 L C 2.177 178.981 176.870 -0.110 0.000 1.073 233 L CA 1.588 56.322 54.840 -0.178 0.000 0.748 233 L CB -0.742 41.090 42.059 -0.378 0.000 0.891 233 L HN 0.129 nan 8.230 nan 0.000 0.431 234 F N 0.175 119.875 119.950 -0.416 0.000 2.075 234 F HA -0.235 4.301 4.527 0.014 0.000 0.297 234 F C 2.617 178.285 175.800 -0.220 0.000 1.113 234 F CA 1.758 59.637 58.000 -0.202 0.000 1.218 234 F CB -0.152 38.651 39.000 -0.328 0.000 0.984 234 F HN -0.024 nan 8.300 nan 0.000 0.472 235 R N -1.139 119.241 120.500 -0.201 0.000 2.091 235 R HA -0.250 4.097 4.340 0.011 0.000 0.238 235 R C 2.173 178.187 176.300 -0.476 0.000 1.136 235 R CA 1.975 57.593 56.100 -0.804 0.000 0.959 235 R CB -1.123 28.365 30.300 -1.353 0.000 0.856 235 R HN 0.461 nan 8.270 nan 0.000 0.437 236 Y N 1.584 121.710 120.300 -0.291 0.000 2.165 236 Y HA -0.247 4.309 4.550 0.010 0.000 0.286 236 Y C 2.280 178.194 175.900 0.023 0.000 1.155 236 Y CA 1.775 59.814 58.100 -0.102 0.000 1.164 236 Y CB -0.240 38.182 38.460 -0.063 0.000 0.978 236 Y HN -0.070 nan 8.280 nan 0.000 0.513 237 S N -0.551 115.130 115.700 -0.033 0.000 2.368 237 S HA -0.171 4.306 4.470 0.011 0.000 0.224 237 S C 2.130 176.734 174.600 0.006 0.000 1.029 237 S CA 1.354 59.552 58.200 -0.003 0.000 0.988 237 S CB -0.709 62.632 63.200 0.235 0.000 0.838 237 S HN 0.338 nan 8.310 nan 0.000 0.462 238 V N 1.874 121.747 119.914 -0.068 0.000 2.295 238 V HA -0.202 3.925 4.120 0.011 0.000 0.246 238 V C 2.508 178.623 176.094 0.036 0.000 1.049 238 V CA 2.042 64.272 62.300 -0.116 0.000 1.024 238 V CB -0.631 31.097 31.823 -0.158 0.000 0.648 238 V HN 0.538 nan 8.190 nan 0.000 0.447 239 E N -0.811 119.457 120.200 0.113 0.000 2.085 239 E HA -0.297 4.060 4.350 0.011 0.000 0.194 239 E C 2.178 178.786 176.600 0.012 0.000 0.994 239 E CA 1.860 58.345 56.400 0.142 0.000 0.801 239 E CB -0.295 29.504 29.700 0.166 0.000 0.743 239 E HN 0.699 nan 8.360 nan 0.000 0.453 240 Y N 0.920 121.076 120.300 -0.240 0.000 2.114 240 Y HA -0.225 4.332 4.550 0.010 0.000 0.284 240 Y C 2.036 177.878 175.900 -0.098 0.000 1.143 240 Y CA 1.878 59.827 58.100 -0.251 0.000 1.135 240 Y CB -0.136 38.040 38.460 -0.473 0.000 0.980 240 Y HN 0.031 nan 8.280 nan 0.000 0.499 241 L N -0.257 121.067 121.223 0.169 0.000 2.017 241 L HA -0.233 4.114 4.340 0.011 0.000 0.208 241 L C 2.749 179.636 176.870 0.028 0.000 1.073 241 L CA 1.878 56.795 54.840 0.129 0.000 0.745 241 L CB -0.589 41.621 42.059 0.252 0.000 0.894 241 L HN 0.148 nan 8.230 nan 0.000 0.432 242 R N -0.128 120.417 120.500 0.075 0.000 2.057 242 R HA -0.134 4.212 4.340 0.011 0.000 0.229 242 R C 1.735 178.025 176.300 -0.018 0.000 1.136 242 R CA 1.845 57.978 56.100 0.055 0.000 0.952 242 R CB 0.011 30.368 30.300 0.095 0.000 0.848 242 R HN 0.321 nan 8.270 nan 0.000 0.430 243 D N -0.554 119.825 120.400 -0.035 0.000 2.269 243 D HA -0.036 4.611 4.640 0.011 0.000 0.220 243 D C 1.970 178.193 176.300 -0.129 0.000 0.962 243 D CA 0.772 54.735 54.000 -0.061 0.000 0.884 243 D CB -0.039 40.746 40.800 -0.024 0.000 1.023 243 D HN 0.060 nan 8.370 nan 0.000 0.484 244 V N 1.243 121.016 119.914 -0.236 0.000 2.379 244 V HA -0.094 4.033 4.120 0.011 0.000 0.245 244 V C 1.820 177.721 176.094 -0.321 0.000 1.044 244 V CA 1.285 63.370 62.300 -0.358 0.000 1.036 244 V CB -0.159 31.219 31.823 -0.742 0.000 0.664 244 V HN 0.075 nan 8.190 nan 0.000 0.453 245 K N -0.155 120.065 120.400 -0.300 0.000 2.358 245 K HA 0.307 4.634 4.320 0.011 0.000 0.197 245 K C 1.375 177.896 176.600 -0.132 0.000 1.025 245 K CA 0.683 56.855 56.287 -0.193 0.000 1.104 245 K CB 0.373 32.785 32.500 -0.146 0.000 0.855 245 K HN 0.488 nan 8.250 nan 0.000 0.531 246 G N 1.963 110.692 108.800 -0.118 0.000 2.221 246 G HA2 -0.245 3.722 3.960 0.011 0.000 0.265 246 G HA3 -0.245 3.722 3.960 0.011 0.000 0.265 246 G C 0.157 174.990 174.900 -0.111 0.000 1.041 246 G CA 0.243 45.285 45.100 -0.095 0.000 0.807 246 G HN 0.114 nan 8.290 nan 0.000 0.502 247 V N 0.601 120.433 119.914 -0.137 0.000 2.529 247 V HA 0.274 4.401 4.120 0.011 0.000 0.292 247 V C 1.422 177.430 176.094 -0.143 0.000 1.028 247 V CA 0.268 62.427 62.300 -0.236 0.000 1.074 247 V CB 1.236 32.806 31.823 -0.421 0.000 0.958 247 V HN 0.416 nan 8.190 nan 0.000 0.481 248 R N 3.264 123.675 120.500 -0.148 0.000 2.509 248 R HA 0.154 4.501 4.340 0.011 0.000 0.297 248 R C 0.616 176.895 176.300 -0.034 0.000 0.951 248 R CA 0.031 56.096 56.100 -0.059 0.000 1.103 248 R CB 0.192 30.460 30.300 -0.054 0.000 1.283 248 R HN 0.872 nan 8.270 nan 0.000 0.534 249 N N -0.230 118.417 118.700 -0.087 0.000 2.338 249 N HA 0.088 4.835 4.740 0.011 0.000 0.251 249 N C -0.326 175.318 175.510 0.224 0.000 1.199 249 N CA -0.176 52.882 53.050 0.013 0.000 0.879 249 N CB -0.000 38.449 38.487 -0.064 0.000 1.159 249 N HN -0.003 nan 8.380 nan 0.000 0.514 250 F N 0.653 120.569 119.950 -0.057 0.000 2.508 250 F HA 0.500 5.033 4.527 0.010 0.000 0.325 250 F C 0.071 175.776 175.800 -0.159 0.000 1.090 250 F CA -1.274 56.621 58.000 -0.176 0.000 0.945 250 F CB 2.172 40.889 39.000 -0.471 0.000 1.156 250 F HN -0.280 nan 8.300 nan 0.000 0.463 251 L N 3.166 124.411 121.223 0.038 0.000 2.325 251 L HA 0.401 4.747 4.340 0.011 0.000 0.278 251 L C -1.247 175.595 176.870 -0.048 0.000 1.023 251 L CA -0.947 53.966 54.840 0.121 0.000 0.811 251 L CB 1.585 43.803 42.059 0.265 0.000 1.249 251 L HN 0.505 nan 8.230 nan 0.000 0.431 252 Y N 1.423 121.920 120.300 0.329 0.000 2.341 252 Y HA 0.610 5.167 4.550 0.012 0.000 0.337 252 Y C 0.380 176.504 175.900 0.373 0.000 1.014 252 Y CA -0.551 57.753 58.100 0.340 0.000 1.111 252 Y CB 1.853 40.559 38.460 0.410 0.000 1.194 252 Y HN 0.576 nan 8.280 nan 0.000 0.462 253 A N 3.241 126.324 122.820 0.438 0.000 2.340 253 A HA 0.641 4.967 4.320 0.011 0.000 0.331 253 A C -2.092 175.836 177.584 0.573 0.000 1.140 253 A CA -0.655 51.636 52.037 0.423 0.000 0.801 253 A CB 0.787 19.938 19.000 0.252 0.000 1.234 253 A HN 0.680 nan 8.150 nan 0.000 0.469 254 Y N 1.868 122.416 120.300 0.414 0.000 2.393 254 Y HA 0.570 5.129 4.550 0.014 0.000 0.341 254 Y C -0.060 176.037 175.900 0.327 0.000 0.988 254 Y CA -0.699 57.630 58.100 0.382 0.000 1.078 254 Y CB 2.058 40.678 38.460 0.267 0.000 1.203 254 Y HN 0.821 nan 8.280 nan 0.000 0.453 255 S N 7.649 123.128 115.700 -0.367 0.000 2.385 255 S HA 0.442 4.919 4.470 0.011 0.000 0.191 255 S C -3.391 171.021 174.600 -0.313 0.000 1.196 255 S CA -1.168 56.896 58.200 -0.226 0.000 1.178 255 S CB 1.505 64.734 63.200 0.048 0.000 1.258 255 S HN 0.470 nan 8.310 nan 0.000 0.430 256 P HA 0.329 nan 4.420 nan 0.000 0.289 256 P C -0.485 176.728 177.300 -0.144 0.000 1.299 256 P CA -0.541 62.348 63.100 -0.352 0.000 0.766 256 P CB 0.667 32.129 31.700 -0.397 0.000 1.226 257 N N 0.489 119.058 118.700 -0.218 0.000 2.381 257 N HA 0.048 4.795 4.740 0.011 0.000 0.254 257 N C 0.369 175.734 175.510 -0.242 0.000 1.264 257 N CA -0.097 52.895 53.050 -0.097 0.000 0.942 257 N CB -0.124 38.328 38.487 -0.059 0.000 1.190 257 N HN 0.491 nan 8.380 nan 0.000 0.495 258 N N 0.329 118.989 118.700 -0.066 0.000 2.454 258 N HA -0.005 4.742 4.740 0.011 0.000 0.254 258 N C -0.797 174.406 175.510 -0.513 0.000 1.228 258 N CA 0.367 53.265 53.050 -0.253 0.000 0.900 258 N CB 0.120 38.459 38.487 -0.247 0.000 1.089 258 N HN 0.264 nan 8.380 nan 0.000 0.449 259 F N -0.109 119.653 119.950 -0.313 0.000 2.399 259 F HA 0.291 4.827 4.527 0.015 0.000 0.334 259 F C 0.906 176.505 175.800 -0.335 0.000 1.097 259 F CA -0.817 57.059 58.000 -0.206 0.000 1.076 259 F CB 0.839 39.776 39.000 -0.106 0.000 1.162 259 F HN 0.557 nan 8.300 nan 0.000 0.495 260 W N -0.328 121.064 121.300 0.153 0.000 2.704 260 W HA 0.016 4.683 4.660 0.012 0.000 0.266 260 W C 0.534 177.104 176.519 0.086 0.000 1.266 260 W CA 0.100 57.501 57.345 0.092 0.000 1.377 260 W CB 0.262 29.768 29.460 0.076 0.000 1.082 260 W HN 0.257 nan 8.180 nan 0.000 0.608 261 D N 0.494 121.069 120.400 0.292 0.000 2.499 261 D HA 0.128 4.775 4.640 0.011 0.000 0.225 261 D C -0.484 175.864 176.300 0.080 0.000 1.124 261 D CA -0.194 53.904 54.000 0.164 0.000 0.938 261 D CB 0.518 41.403 40.800 0.141 0.000 1.014 261 D HN -0.297 nan 8.370 nan 0.000 0.517 262 V N 4.335 124.265 119.914 0.026 0.000 2.324 262 V HA 0.192 4.318 4.120 0.011 0.000 0.244 262 V C 0.854 176.879 176.094 -0.113 0.000 1.144 262 V CA 0.137 62.400 62.300 -0.062 0.000 1.158 262 V CB -0.771 30.995 31.823 -0.094 0.000 1.254 262 V HN 0.648 nan 8.190 nan 0.000 0.492 263 T N -0.701 113.745 114.554 -0.180 0.000 2.906 263 T HA 0.423 4.780 4.350 0.011 0.000 0.295 263 T C 0.715 175.278 174.700 -0.228 0.000 1.061 263 T CA -0.581 61.417 62.100 -0.170 0.000 1.000 263 T CB 2.398 71.192 68.868 -0.123 0.000 1.103 263 T HN 0.454 nan 8.240 nan 0.000 0.486 264 E N 0.917 121.015 120.200 -0.171 0.000 2.106 264 E HA -0.088 4.269 4.350 0.011 0.000 0.192 264 E C 2.217 178.740 176.600 -0.128 0.000 0.984 264 E CA 1.189 57.492 56.400 -0.162 0.000 0.806 264 E CB -0.448 29.171 29.700 -0.136 0.000 0.750 264 E HN 0.793 nan 8.360 nan 0.000 0.458 265 A N 1.388 124.141 122.820 -0.112 0.000 1.908 265 A HA -0.242 4.085 4.320 0.011 0.000 0.218 265 A C 1.964 179.476 177.584 -0.121 0.000 1.181 265 A CA 1.770 53.758 52.037 -0.082 0.000 0.627 265 A CB -0.671 18.294 19.000 -0.058 0.000 0.818 265 A HN 0.274 nan 8.150 nan 0.000 0.445 266 N N -1.520 117.039 118.700 -0.235 0.000 2.084 266 N HA -0.163 4.584 4.740 0.011 0.000 0.190 266 N C 1.586 176.753 175.510 -0.573 0.000 1.030 266 N CA 1.678 54.494 53.050 -0.390 0.000 0.849 266 N CB -0.653 37.502 38.487 -0.554 0.000 1.012 266 N HN 0.670 nan 8.380 nan 0.000 0.423 267 Y N 1.350 121.176 120.300 -0.789 0.000 2.224 267 Y HA -0.020 4.535 4.550 0.009 0.000 0.289 267 Y C 2.046 177.903 175.900 -0.072 0.000 1.146 267 Y CA 1.148 58.989 58.100 -0.432 0.000 1.182 267 Y CB -0.113 38.155 38.460 -0.320 0.000 0.983 267 Y HN 0.003 nan 8.280 nan 0.000 0.524 268 L N -0.021 121.247 121.223 0.075 0.000 2.376 268 L HA -0.144 4.203 4.340 0.011 0.000 0.219 268 L C 2.355 179.290 176.870 0.107 0.000 1.133 268 L CA 1.087 56.001 54.840 0.122 0.000 0.816 268 L CB -0.490 41.616 42.059 0.078 0.000 0.933 268 L HN 0.316 nan 8.230 nan 0.000 0.449 269 E N 1.078 121.311 120.200 0.056 0.000 2.070 269 E HA -0.242 4.114 4.350 0.011 0.000 0.197 269 E C 1.704 178.349 176.600 0.075 0.000 1.004 269 E CA 1.443 57.879 56.400 0.061 0.000 0.805 269 E CB 0.171 29.904 29.700 0.055 0.000 0.744 269 E HN 0.421 nan 8.360 nan 0.000 0.451 270 R N -0.801 119.751 120.500 0.087 0.000 2.468 270 R HA 0.065 4.412 4.340 0.011 0.000 0.280 270 R C -0.406 175.907 176.300 0.021 0.000 0.963 270 R CA -0.430 55.721 56.100 0.085 0.000 1.083 270 R CB 0.328 30.619 30.300 -0.016 0.000 1.200 270 R HN 0.130 nan 8.270 nan 0.000 0.541 271 Y N 2.423 122.593 120.300 -0.216 0.000 2.632 271 Y HA 0.083 4.636 4.550 0.005 0.000 0.329 271 Y C -1.761 173.884 175.900 -0.426 0.000 1.174 271 Y CA -2.484 55.286 58.100 -0.551 0.000 1.469 271 Y CB 0.993 39.334 38.460 -0.197 0.000 1.242 271 Y HN -0.064 nan 8.280 nan 0.000 0.540 272 P HA 0.111 nan 4.420 nan 0.000 0.223 272 P C -0.431 176.500 177.300 -0.616 0.000 1.151 272 P CA 1.666 64.294 63.100 -0.787 0.000 0.787 272 P CB 0.108 31.169 31.700 -1.064 0.000 0.788 273 G N -0.537 107.537 108.800 -1.210 0.000 2.525 273 G HA2 -0.125 3.842 3.960 0.011 0.000 0.685 273 G HA3 -0.125 3.842 3.960 0.011 0.000 0.685 273 G C -0.258 174.436 174.900 -0.343 0.000 1.285 273 G CA -0.435 44.311 45.100 -0.590 0.000 0.849 273 G HN -0.154 nan 8.290 nan 0.000 0.653 274 D N 0.071 120.487 120.400 0.026 0.000 2.263 274 D HA -0.048 4.599 4.640 0.011 0.000 0.208 274 D C 2.095 178.396 176.300 0.002 0.000 0.971 274 D CA 1.222 55.303 54.000 0.136 0.000 0.867 274 D CB 0.268 41.164 40.800 0.161 0.000 0.929 274 D HN 0.500 nan 8.370 nan 0.000 0.492 275 E N -1.145 118.973 120.200 -0.136 0.000 2.427 275 E HA -0.071 4.286 4.350 0.011 0.000 0.196 275 E C 1.041 177.257 176.600 -0.640 0.000 1.028 275 E CA 0.326 56.472 56.400 -0.424 0.000 0.864 275 E CB -0.036 29.298 29.700 -0.610 0.000 0.813 275 E HN 0.552 nan 8.360 nan 0.000 0.514 276 W N -0.185 121.101 121.300 -0.025 0.000 2.870 276 W HA 0.190 4.855 4.660 0.008 0.000 0.358 276 W C 0.029 176.638 176.519 0.150 0.000 1.043 276 W CA -0.097 57.262 57.345 0.024 0.000 1.692 276 W CB 1.051 30.497 29.460 -0.023 0.000 1.100 276 W HN -0.321 nan 8.180 nan 0.000 0.557 277 V N 1.098 121.191 119.914 0.298 0.000 2.638 277 V HA 0.221 4.347 4.120 0.011 0.000 0.306 277 V C -0.065 176.267 176.094 0.395 0.000 1.052 277 V CA -0.589 61.956 62.300 0.408 0.000 0.885 277 V CB 2.325 34.366 31.823 0.362 0.000 0.999 277 V HN -0.094 nan 8.190 nan 0.000 0.424 278 D N 1.813 122.487 120.400 0.458 0.000 2.379 278 D HA 0.133 4.780 4.640 0.011 0.000 0.218 278 D C 0.189 176.773 176.300 0.473 0.000 1.006 278 D CA 1.002 55.281 54.000 0.464 0.000 0.893 278 D CB 1.464 42.555 40.800 0.485 0.000 1.019 278 D HN 0.312 nan 8.370 nan 0.000 0.503 279 V N 2.381 122.541 119.914 0.410 0.000 2.444 279 V HA 0.307 4.433 4.120 0.011 0.000 0.294 279 V C -0.206 176.081 176.094 0.322 0.000 1.022 279 V CA -0.616 61.864 62.300 0.300 0.000 0.850 279 V CB 2.246 34.221 31.823 0.253 0.000 0.992 279 V HN -0.026 nan 8.190 nan 0.000 0.426 280 L N 5.226 126.596 121.223 0.246 0.000 2.262 280 L HA 0.784 5.131 4.340 0.011 0.000 0.288 280 L C 0.774 177.781 176.870 0.229 0.000 1.035 280 L CA 0.092 55.113 54.840 0.303 0.000 0.820 280 L CB 1.054 43.202 42.059 0.149 0.000 1.204 280 L HN 0.788 nan 8.230 nan 0.000 0.424 281 G N 2.418 111.402 108.800 0.305 0.000 3.251 281 G HA2 0.845 4.812 3.960 0.011 0.000 0.248 281 G HA3 0.845 4.812 3.960 0.011 0.000 0.248 281 G C -1.314 173.825 174.900 0.399 0.000 1.320 281 G CA -0.481 44.746 45.100 0.213 0.000 0.982 281 G HN 0.499 nan 8.290 nan 0.000 0.575 282 F N -2.092 117.904 119.950 0.077 0.000 2.770 282 F HA 0.661 5.195 4.527 0.011 0.000 0.313 282 F C -2.323 173.502 175.800 0.043 0.000 1.154 282 F CA -1.329 56.704 58.000 0.056 0.000 0.923 282 F CB 1.432 40.487 39.000 0.091 0.000 1.301 282 F HN 0.328 nan 8.300 nan 0.000 0.449 283 D N 0.802 121.248 120.400 0.077 0.000 2.362 283 D HA 0.596 5.243 4.640 0.011 0.000 0.247 283 D C -1.117 175.256 176.300 0.123 0.000 1.050 283 D CA -0.127 53.888 54.000 0.024 0.000 0.839 283 D CB 2.169 43.087 40.800 0.196 0.000 1.283 283 D HN 0.828 nan 8.370 nan 0.000 0.477 284 T N 1.537 116.082 114.554 -0.015 0.000 3.105 284 T HA 0.490 4.847 4.350 0.011 0.000 0.321 284 T C -1.888 172.878 174.700 0.111 0.000 1.135 284 T CA -0.470 61.747 62.100 0.196 0.000 1.053 284 T CB 0.185 69.207 68.868 0.257 0.000 1.133 284 T HN 0.177 nan 8.240 nan 0.000 0.463 285 Y N 2.207 122.730 120.300 0.371 0.000 2.350 285 Y HA 0.671 5.228 4.550 0.011 0.000 0.338 285 Y C 0.765 176.575 175.900 -0.150 0.000 0.961 285 Y CA -0.447 57.731 58.100 0.129 0.000 1.100 285 Y CB 2.400 40.846 38.460 -0.024 0.000 1.179 285 Y HN 0.882 nan 8.280 nan 0.000 0.454 286 G N 2.730 111.054 108.800 -0.793 0.000 3.013 286 G HA2 0.677 4.644 3.960 0.011 0.000 0.278 286 G HA3 0.677 4.644 3.960 0.011 0.000 0.278 286 G C -3.022 171.424 174.900 -0.756 0.000 1.353 286 G CA -2.029 42.141 45.100 -1.551 0.000 1.043 286 G HN 0.292 nan 8.290 nan 0.000 0.523 287 P HA 0.180 nan 4.420 nan 0.000 0.278 287 P C 1.237 178.444 177.300 -0.154 0.000 1.238 287 P CA -0.351 62.606 63.100 -0.239 0.000 0.794 287 P CB 1.720 33.355 31.700 -0.109 0.000 0.955 288 V N -0.399 119.455 119.914 -0.101 0.000 2.548 288 V HA 0.138 4.265 4.120 0.011 0.000 0.249 288 V C 0.939 177.048 176.094 0.024 0.000 1.055 288 V CA 1.296 63.571 62.300 -0.041 0.000 1.065 288 V CB -1.445 30.328 31.823 -0.083 0.000 0.681 288 V HN 0.625 nan 8.190 nan 0.000 0.462 289 A N -0.249 122.573 122.820 0.004 0.000 2.356 289 A HA 0.642 4.969 4.320 0.011 0.000 0.323 289 A C 0.188 177.809 177.584 0.062 0.000 1.119 289 A CA 0.229 52.282 52.037 0.026 0.000 0.790 289 A CB 0.943 19.934 19.000 -0.015 0.000 1.273 289 A HN 0.452 nan 8.150 nan 0.000 0.452 290 D N 0.111 120.560 120.400 0.083 0.000 2.697 290 D HA -0.166 4.481 4.640 0.011 0.000 0.235 290 D C 0.234 176.632 176.300 0.162 0.000 1.167 290 D CA 1.452 55.513 54.000 0.102 0.000 0.656 290 D CB -0.960 39.877 40.800 0.062 0.000 1.025 290 D HN 0.705 nan 8.370 nan 0.000 0.419 291 N N -1.013 117.836 118.700 0.247 0.000 2.273 291 N HA 0.367 5.114 4.740 0.011 0.000 0.231 291 N C 1.477 177.298 175.510 0.518 0.000 1.134 291 N CA 0.207 53.490 53.050 0.387 0.000 0.856 291 N CB 0.244 38.988 38.487 0.428 0.000 1.068 291 N HN 0.205 nan 8.380 nan 0.000 0.510 292 A N 0.980 124.009 122.820 0.349 0.000 1.883 292 A HA -0.186 4.141 4.320 0.011 0.000 0.217 292 A C 1.625 179.398 177.584 0.314 0.000 1.186 292 A CA 1.723 53.940 52.037 0.300 0.000 0.624 292 A CB -0.542 18.561 19.000 0.172 0.000 0.822 292 A HN 0.240 nan 8.150 nan 0.000 0.444 293 D N -1.597 118.978 120.400 0.292 0.000 2.123 293 D HA -0.178 4.469 4.640 0.011 0.000 0.196 293 D C 1.540 178.084 176.300 0.406 0.000 0.992 293 D CA 1.311 55.493 54.000 0.304 0.000 0.833 293 D CB -0.456 40.511 40.800 0.278 0.000 0.954 293 D HN 0.746 nan 8.370 nan 0.000 0.455 294 W N 0.430 121.902 121.300 0.288 0.000 2.358 294 W HA -0.158 4.509 4.660 0.013 0.000 0.303 294 W C 1.961 178.501 176.519 0.034 0.000 1.208 294 W CA 1.194 58.675 57.345 0.228 0.000 1.274 294 W CB -0.661 28.897 29.460 0.162 0.000 1.138 294 W HN -0.118 nan 8.180 nan 0.000 0.515 295 F N 0.498 120.524 119.950 0.126 0.000 2.171 295 F HA -0.152 4.382 4.527 0.011 0.000 0.300 295 F C 2.610 178.288 175.800 -0.203 0.000 1.090 295 F CA 2.010 59.912 58.000 -0.163 0.000 1.293 295 F CB -0.628 38.370 39.000 -0.003 0.000 1.013 295 F HN -0.254 nan 8.300 nan 0.000 0.486 296 R N -0.225 120.333 120.500 0.097 0.000 2.096 296 R HA -0.199 4.148 4.340 0.011 0.000 0.235 296 R C 1.881 178.121 176.300 -0.099 0.000 1.127 296 R CA 1.599 57.711 56.100 0.020 0.000 0.968 296 R CB -0.620 29.721 30.300 0.067 0.000 0.861 296 R HN 0.255 nan 8.270 nan 0.000 0.440 297 N N 0.140 118.730 118.700 -0.184 0.000 2.188 297 N HA -0.118 4.629 4.740 0.011 0.000 0.184 297 N C 1.569 176.783 175.510 -0.494 0.000 1.018 297 N CA 0.822 53.641 53.050 -0.386 0.000 0.858 297 N CB 0.111 38.194 38.487 -0.674 0.000 0.989 297 N HN -0.073 nan 8.380 nan 0.000 0.426 298 V N -0.227 119.331 119.914 -0.594 0.000 2.255 298 V HA -0.218 3.909 4.120 0.011 0.000 0.247 298 V C 2.244 178.229 176.094 -0.182 0.000 1.051 298 V CA 1.522 63.550 62.300 -0.454 0.000 1.018 298 V CB -0.590 30.831 31.823 -0.670 0.000 0.641 298 V HN 0.190 nan 8.190 nan 0.000 0.445 299 V N 0.306 120.127 119.914 -0.156 0.000 2.332 299 V HA -0.276 3.850 4.120 0.011 0.000 0.248 299 V C 2.701 178.726 176.094 -0.115 0.000 1.055 299 V CA 2.082 64.334 62.300 -0.080 0.000 1.038 299 V CB -1.222 30.572 31.823 -0.048 0.000 0.651 299 V HN 0.568 nan 8.190 nan 0.000 0.450 300 A N 0.079 122.801 122.820 -0.163 0.000 1.902 300 A HA -0.229 4.098 4.320 0.011 0.000 0.217 300 A C 2.130 179.562 177.584 -0.254 0.000 1.181 300 A CA 2.003 53.935 52.037 -0.176 0.000 0.623 300 A CB -0.652 18.250 19.000 -0.163 0.000 0.818 300 A HN 0.627 nan 8.150 nan 0.000 0.443 301 N N 0.075 118.530 118.700 -0.407 0.000 2.188 301 N HA -0.090 4.656 4.740 0.011 0.000 0.184 301 N C 1.990 177.182 175.510 -0.530 0.000 1.018 301 N CA 1.236 53.874 53.050 -0.687 0.000 0.858 301 N CB -0.255 37.366 38.487 -1.444 0.000 0.989 301 N HN 0.476 nan 8.380 nan 0.000 0.426 302 A N 1.303 124.009 122.820 -0.191 0.000 1.930 302 A HA 0.032 4.359 4.320 0.011 0.000 0.217 302 A C 2.370 179.932 177.584 -0.037 0.000 1.175 302 A CA 1.641 53.734 52.037 0.094 0.000 0.627 302 A CB -0.550 18.553 19.000 0.172 0.000 0.815 302 A HN 0.324 nan 8.150 nan 0.000 0.443 303 A N -0.481 122.285 122.820 -0.090 0.000 1.930 303 A HA 0.015 4.342 4.320 0.011 0.000 0.217 303 A C 2.120 179.626 177.584 -0.130 0.000 1.175 303 A CA 1.647 53.627 52.037 -0.094 0.000 0.627 303 A CB -0.563 18.381 19.000 -0.094 0.000 0.815 303 A HN 0.674 nan 8.150 nan 0.000 0.443 304 L N 0.666 121.780 121.223 -0.182 0.000 1.994 304 L HA -0.127 4.220 4.340 0.011 0.000 0.208 304 L C 2.538 179.246 176.870 -0.270 0.000 1.071 304 L CA 2.600 57.304 54.840 -0.227 0.000 0.745 304 L CB -0.630 41.269 42.059 -0.268 0.000 0.892 304 L HN 0.362 nan 8.230 nan 0.000 0.431 305 V N -2.216 117.532 119.914 -0.277 0.000 2.515 305 V HA -0.101 4.026 4.120 0.011 0.000 0.250 305 V C 2.523 178.516 176.094 -0.169 0.000 1.058 305 V CA 1.371 63.500 62.300 -0.286 0.000 1.064 305 V CB -1.977 29.750 31.823 -0.160 0.000 0.675 305 V HN 0.462 nan 8.190 nan 0.000 0.461 306 A N 0.924 123.676 122.820 -0.114 0.000 1.877 306 A HA -0.135 4.192 4.320 0.011 0.000 0.216 306 A C 2.455 179.983 177.584 -0.094 0.000 1.186 306 A CA 1.903 53.889 52.037 -0.085 0.000 0.620 306 A CB -0.557 18.407 19.000 -0.060 0.000 0.822 306 A HN 0.554 nan 8.150 nan 0.000 0.443 307 R N -0.979 119.456 120.500 -0.110 0.000 2.081 307 R HA -0.062 4.285 4.340 0.011 0.000 0.235 307 R C 2.282 178.516 176.300 -0.110 0.000 1.131 307 R CA 1.727 57.767 56.100 -0.101 0.000 0.960 307 R CB -0.431 29.808 30.300 -0.102 0.000 0.856 307 R HN 0.557 nan 8.270 nan 0.000 0.436 308 M N 0.084 119.588 119.600 -0.160 0.000 2.159 308 M HA -0.103 4.384 4.480 0.011 0.000 0.263 308 M C 2.541 178.774 176.300 -0.111 0.000 1.063 308 M CA 1.668 56.866 55.300 -0.171 0.000 1.110 308 M CB -0.328 32.092 32.600 -0.300 0.000 1.374 308 M HN 0.220 nan 8.290 nan 0.000 0.411 309 A N 0.195 122.955 122.820 -0.099 0.000 1.902 309 A HA -0.202 4.125 4.320 0.011 0.000 0.217 309 A C 1.978 179.555 177.584 -0.011 0.000 1.181 309 A CA 2.080 54.096 52.037 -0.035 0.000 0.623 309 A CB -0.627 18.349 19.000 -0.040 0.000 0.818 309 A HN 0.449 nan 8.150 nan 0.000 0.443 310 E N 0.442 120.623 120.200 -0.032 0.000 2.077 310 E HA -0.059 4.298 4.350 0.011 0.000 0.193 310 E C 1.941 178.538 176.600 -0.004 0.000 0.989 310 E CA 1.653 58.042 56.400 -0.018 0.000 0.800 310 E CB -0.496 29.185 29.700 -0.032 0.000 0.746 310 E HN 0.451 nan 8.360 nan 0.000 0.452 311 A N 0.342 123.152 122.820 -0.017 0.000 1.969 311 A HA -0.077 4.250 4.320 0.011 0.000 0.218 311 A C 2.039 179.633 177.584 0.018 0.000 1.169 311 A CA 1.483 53.516 52.037 -0.007 0.000 0.635 311 A CB -0.269 18.716 19.000 -0.025 0.000 0.810 311 A HN 0.208 nan 8.150 nan 0.000 0.445 312 R N -1.599 118.919 120.500 0.029 0.000 2.362 312 R HA 0.289 4.635 4.340 0.011 0.000 0.227 312 R C 0.976 177.340 176.300 0.107 0.000 0.905 312 R CA 0.484 56.625 56.100 0.069 0.000 1.067 312 R CB 0.210 30.560 30.300 0.082 0.000 1.078 312 R HN 0.602 nan 8.270 nan 0.000 0.516 313 G N 1.891 110.755 108.800 0.107 0.000 2.198 313 G HA2 -0.258 3.709 3.960 0.011 0.000 0.257 313 G HA3 -0.258 3.709 3.960 0.011 0.000 0.257 313 G C -0.213 174.862 174.900 0.290 0.000 1.042 313 G CA 0.209 45.412 45.100 0.171 0.000 0.791 313 G HN 0.065 nan 8.290 nan 0.000 0.502 314 K N -0.586 119.940 120.400 0.211 0.000 2.303 314 K HA 0.734 5.061 4.320 0.011 0.000 0.233 314 K C 0.340 176.977 176.600 0.062 0.000 1.046 314 K CA -1.182 55.257 56.287 0.254 0.000 0.895 314 K CB 1.088 33.718 32.500 0.218 0.000 1.220 314 K HN 0.060 nan 8.250 nan 0.000 0.470 315 I N 3.514 124.088 120.570 0.007 0.000 2.339 315 I HA 0.258 4.435 4.170 0.011 0.000 0.290 315 I C -2.247 173.833 176.117 -0.062 0.000 0.994 315 I CA -2.982 58.242 61.300 -0.126 0.000 1.191 315 I CB 0.852 38.731 38.000 -0.201 0.000 1.343 315 I HN 0.162 nan 8.210 nan 0.000 0.458 316 P HA 0.429 nan 4.420 nan 0.000 0.290 316 P C -0.718 176.482 177.300 -0.166 0.000 1.276 316 P CA -0.228 62.824 63.100 -0.081 0.000 0.808 316 P CB 2.004 33.662 31.700 -0.069 0.000 0.966 317 V N 0.772 120.573 119.914 -0.189 0.000 3.206 317 V HA 0.573 4.699 4.120 0.011 0.000 0.305 317 V C -0.705 175.233 176.094 -0.260 0.000 1.257 317 V CA -1.199 60.864 62.300 -0.395 0.000 1.057 317 V CB 2.051 33.318 31.823 -0.927 0.000 1.075 317 V HN 0.273 nan 8.190 nan 0.000 0.443 318 I N 2.025 122.401 120.570 -0.323 0.000 2.337 318 I HA 0.321 4.498 4.170 0.011 0.000 0.285 318 I C 1.214 177.175 176.117 -0.260 0.000 1.041 318 I CA -0.105 60.919 61.300 -0.459 0.000 1.199 318 I CB 1.671 39.449 38.000 -0.370 0.000 1.370 318 I HN 0.781 nan 8.210 nan 0.000 0.470 319 S N 4.160 119.722 115.700 -0.230 0.000 2.402 319 S HA 0.012 4.489 4.470 0.011 0.000 0.229 319 S C 0.420 175.076 174.600 0.094 0.000 1.021 319 S CA 0.981 59.193 58.200 0.019 0.000 0.974 319 S CB -0.055 63.173 63.200 0.046 0.000 0.800 319 S HN 0.630 nan 8.310 nan 0.000 0.484 320 E N -0.474 119.716 120.200 -0.016 0.000 2.321 320 E HA 0.569 4.926 4.350 0.011 0.000 0.281 320 E C -1.458 175.049 176.600 -0.155 0.000 0.910 320 E CA -0.230 56.202 56.400 0.053 0.000 0.770 320 E CB 2.491 32.298 29.700 0.179 0.000 1.225 320 E HN 0.133 nan 8.360 nan 0.000 0.417 321 I N 1.641 122.154 120.570 -0.095 0.000 2.692 321 I HA 0.760 4.937 4.170 0.011 0.000 0.293 321 I C -0.893 175.241 176.117 0.027 0.000 1.200 321 I CA -0.206 61.042 61.300 -0.087 0.000 1.036 321 I CB 1.684 39.741 38.000 0.095 0.000 1.258 321 I HN 0.678 nan 8.210 nan 0.000 0.421 322 G N 6.223 114.965 108.800 -0.098 0.000 2.554 322 G HA2 0.483 4.450 3.960 0.011 0.000 0.306 322 G HA3 0.483 4.450 3.960 0.011 0.000 0.306 322 G C -1.685 173.209 174.900 -0.011 0.000 1.320 322 G CA -0.682 44.416 45.100 -0.003 0.000 0.800 322 G HN 0.575 nan 8.290 nan 0.000 0.481 333 Y N -0.950 119.339 120.300 -0.018 0.000 2.571 333 Y HA 0.793 5.349 4.550 0.011 0.000 0.341 333 Y C -1.603 174.315 175.900 0.030 0.000 1.076 333 Y CA -1.097 56.995 58.100 -0.013 0.000 1.029 333 Y CB 1.759 40.221 38.460 0.002 0.000 1.308 333 Y HN 0.455 nan 8.280 nan 0.000 0.461 334 D N 2.224 122.719 120.400 0.159 0.000 2.462 334 D HA 0.161 4.808 4.640 0.011 0.000 0.245 334 D C -0.396 176.114 176.300 0.349 0.000 1.122 334 D CA -0.637 53.480 54.000 0.196 0.000 0.864 334 D CB 0.604 41.571 40.800 0.278 0.000 1.098 334 D HN 0.740 nan 8.370 nan 0.000 0.541 335 N N 2.673 121.599 118.700 0.377 0.000 2.421 335 N HA -0.056 4.691 4.740 0.011 0.000 0.201 335 N C 0.260 175.943 175.510 0.288 0.000 1.198 335 N CA 0.293 53.553 53.050 0.350 0.000 0.838 335 N CB 0.202 38.882 38.487 0.322 0.000 1.011 335 N HN 0.477 nan 8.380 nan 0.000 0.463 336 Q N -1.681 118.290 119.800 0.285 0.000 2.127 336 Q HA 0.077 4.423 4.340 0.011 0.000 0.222 336 Q C 0.243 176.390 176.000 0.244 0.000 0.794 336 Q CA -0.444 55.492 55.803 0.220 0.000 1.010 336 Q CB 0.034 28.846 28.738 0.123 0.000 1.170 336 Q HN 0.402 nan 8.270 nan 0.000 0.479 337 W N 0.502 121.900 121.300 0.164 0.000 2.333 337 W HA -0.252 4.414 4.660 0.011 0.000 0.316 337 W C 1.324 177.931 176.519 0.147 0.000 1.215 337 W CA 1.899 59.359 57.345 0.191 0.000 1.278 337 W CB -0.228 29.301 29.460 0.116 0.000 1.154 337 W HN 0.185 nan 8.180 nan 0.000 0.486 338 Y N -0.158 120.416 120.300 0.458 0.000 2.200 338 Y HA -0.168 4.388 4.550 0.011 0.000 0.290 338 Y C 2.625 178.661 175.900 0.226 0.000 1.137 338 Y CA 2.057 60.309 58.100 0.253 0.000 1.163 338 Y CB -0.719 37.855 38.460 0.190 0.000 0.988 338 Y HN -0.157 nan 8.280 nan 0.000 0.518 339 R N 0.299 120.990 120.500 0.318 0.000 2.081 339 R HA -0.155 4.192 4.340 0.011 0.000 0.235 339 R C 2.107 178.417 176.300 0.017 0.000 1.131 339 R CA 1.599 57.807 56.100 0.180 0.000 0.960 339 R CB -0.223 30.156 30.300 0.132 0.000 0.856 339 R HN 0.300 nan 8.270 nan 0.000 0.436 340 K N 0.352 120.649 120.400 -0.172 0.000 2.057 340 K HA -0.164 4.162 4.320 0.011 0.000 0.207 340 K C 2.007 178.338 176.600 -0.449 0.000 1.049 340 K CA 1.075 57.062 56.287 -0.501 0.000 0.931 340 K CB -0.242 31.557 32.500 -1.168 0.000 0.714 340 K HN 0.014 nan 8.250 nan 0.000 0.440 341 L N 1.266 122.338 121.223 -0.253 0.000 1.970 341 L HA -0.164 4.182 4.340 0.011 0.000 0.212 341 L C 2.117 179.078 176.870 0.152 0.000 1.071 341 L CA 1.496 56.376 54.840 0.066 0.000 0.751 341 L CB -0.541 41.519 42.059 0.000 0.000 0.889 341 L HN 0.111 nan 8.230 nan 0.000 0.432 342 I N -0.799 119.937 120.570 0.276 0.000 2.315 342 I HA -0.217 3.960 4.170 0.011 0.000 0.248 342 I C 2.650 178.821 176.117 0.089 0.000 1.117 342 I CA 1.686 63.132 61.300 0.242 0.000 1.404 342 I CB -0.512 37.626 38.000 0.230 0.000 1.071 342 I HN 0.564 nan 8.210 nan 0.000 0.419 343 S N -0.087 115.633 115.700 0.034 0.000 2.368 343 S HA -0.057 4.419 4.470 0.011 0.000 0.224 343 S C 2.274 176.849 174.600 -0.043 0.000 1.029 343 S CA 0.890 59.074 58.200 -0.026 0.000 0.988 343 S CB -1.627 61.545 63.200 -0.045 0.000 0.838 343 S HN 0.467 nan 8.310 nan 0.000 0.462 344 G N 1.825 110.598 108.800 -0.045 0.000 2.402 344 G HA2 -0.003 3.964 3.960 0.011 0.000 0.216 344 G HA3 -0.003 3.964 3.960 0.011 0.000 0.216 344 G C 1.503 176.397 174.900 -0.010 0.000 1.162 344 G CA 0.885 45.966 45.100 -0.032 0.000 0.777 344 G HN 0.491 nan 8.290 nan 0.000 0.539 345 L N 0.840 122.080 121.223 0.028 0.000 2.027 345 L HA -0.054 4.293 4.340 0.011 0.000 0.206 345 L C 2.992 179.864 176.870 0.002 0.000 1.074 345 L CA 1.841 56.707 54.840 0.044 0.000 0.745 345 L CB -0.324 41.803 42.059 0.115 0.000 0.898 345 L HN 0.369 nan 8.230 nan 0.000 0.433 346 K N 0.380 120.759 120.400 -0.036 0.000 2.288 346 K HA -0.036 4.291 4.320 0.011 0.000 0.201 346 K C 1.905 178.361 176.600 -0.241 0.000 1.048 346 K CA 1.119 57.270 56.287 -0.227 0.000 0.956 346 K CB -0.180 32.088 32.500 -0.387 0.000 0.746 346 K HN 0.180 nan 8.250 nan 0.000 0.461 347 A N 1.609 124.342 122.820 -0.144 0.000 2.014 347 A HA -0.087 4.239 4.320 0.011 0.000 0.218 347 A C 0.817 178.339 177.584 -0.103 0.000 1.163 347 A CA 0.785 52.747 52.037 -0.125 0.000 0.652 347 A CB -0.281 18.666 19.000 -0.089 0.000 0.808 347 A HN 0.476 nan 8.150 nan 0.000 0.449 348 D N -0.030 120.319 120.400 -0.084 0.000 2.312 348 D HA 0.156 4.803 4.640 0.011 0.000 0.252 348 D C -1.671 174.585 176.300 -0.073 0.000 1.150 348 D CA -1.658 52.302 54.000 -0.067 0.000 0.870 348 D CB 1.472 42.242 40.800 -0.049 0.000 1.153 348 D HN 0.067 nan 8.370 nan 0.000 0.457 349 P HA -0.080 nan 4.420 nan 0.000 0.223 349 P C 0.388 177.655 177.300 -0.055 0.000 1.151 349 P CA 0.846 63.904 63.100 -0.069 0.000 0.787 349 P CB 0.720 32.382 31.700 -0.063 0.000 0.788 350 D N -0.162 120.208 120.400 -0.051 0.000 2.369 350 D HA 0.071 4.718 4.640 0.011 0.000 0.231 350 D C 2.148 178.429 176.300 -0.032 0.000 0.967 350 D CA 0.900 54.871 54.000 -0.048 0.000 0.905 350 D CB -0.662 40.102 40.800 -0.060 0.000 1.044 350 D HN 0.016 nan 8.370 nan 0.000 0.487 351 A N 2.123 124.927 122.820 -0.028 0.000 1.978 351 A HA -0.220 4.106 4.320 0.011 0.000 0.220 351 A C 2.112 179.719 177.584 0.039 0.000 1.170 351 A CA 1.639 53.677 52.037 0.001 0.000 0.636 351 A CB -0.718 18.280 19.000 -0.003 0.000 0.810 351 A HN 0.310 nan 8.150 nan 0.000 0.448 352 R N 0.051 120.573 120.500 0.036 0.000 2.193 352 R HA -0.080 4.267 4.340 0.011 0.000 0.229 352 R C 0.937 177.347 176.300 0.183 0.000 1.110 352 R CA 1.552 57.728 56.100 0.128 0.000 0.988 352 R CB -0.474 29.823 30.300 -0.004 0.000 0.871 352 R HN 0.573 nan 8.270 nan 0.000 0.458 353 E N 1.820 122.061 120.200 0.067 0.000 2.494 353 E HA 0.057 4.413 4.350 0.011 0.000 0.193 353 E C 0.512 177.102 176.600 -0.017 0.000 1.074 353 E CA -0.072 56.340 56.400 0.020 0.000 0.867 353 E CB -0.063 29.624 29.700 -0.022 0.000 0.924 353 E HN 0.553 nan 8.360 nan 0.000 0.502 354 I N -2.264 118.307 120.570 0.001 0.000 2.754 354 I HA 0.136 4.313 4.170 0.011 0.000 0.285 354 I C 1.262 177.336 176.117 -0.071 0.000 1.166 354 I CA -0.336 60.934 61.300 -0.049 0.000 1.417 354 I CB 1.074 39.056 38.000 -0.030 0.000 1.382 354 I HN -0.224 nan 8.210 nan 0.000 0.588 355 A N 5.493 128.234 122.820 -0.132 0.000 1.930 355 A HA 0.195 4.522 4.320 0.011 0.000 0.215 355 A C 0.638 178.274 177.584 0.086 0.000 1.176 355 A CA 1.146 53.144 52.037 -0.064 0.000 0.632 355 A CB -0.428 18.538 19.000 -0.057 0.000 0.819 355 A HN 0.895 nan 8.150 nan 0.000 0.445 356 F N -2.858 117.094 119.950 0.003 0.000 2.741 356 F HA 0.642 5.177 4.527 0.013 0.000 0.313 356 F C -1.464 174.352 175.800 0.026 0.000 1.153 356 F CA -2.339 55.671 58.000 0.017 0.000 0.931 356 F CB 0.865 39.868 39.000 0.006 0.000 1.335 356 F HN 0.119 nan 8.300 nan 0.000 0.460 357 L N 1.312 122.773 121.223 0.397 0.000 2.408 357 L HA 0.869 5.216 4.340 0.011 0.000 0.268 357 L C -1.776 175.259 176.870 0.275 0.000 0.986 357 L CA -1.000 54.008 54.840 0.281 0.000 0.820 357 L CB 1.957 44.164 42.059 0.247 0.000 1.303 357 L HN 0.981 nan 8.230 nan 0.000 0.411 358 L N 3.581 124.928 121.223 0.206 0.000 2.349 358 L HA 0.773 5.120 4.340 0.011 0.000 0.278 358 L C -1.005 175.928 176.870 0.106 0.000 0.996 358 L CA -0.632 54.233 54.840 0.041 0.000 0.825 358 L CB 1.826 43.915 42.059 0.049 0.000 1.243 358 L HN 0.617 nan 8.230 nan 0.000 0.412 359 V N 5.252 125.227 119.914 0.103 0.000 2.567 359 V HA 0.351 4.478 4.120 0.011 0.000 0.289 359 V C -0.331 175.927 176.094 0.272 0.000 1.049 359 V CA -0.277 62.211 62.300 0.313 0.000 0.969 359 V CB 1.453 33.604 31.823 0.546 0.000 0.995 359 V HN 0.742 nan 8.190 nan 0.000 0.471 393 L N 2.047 123.302 121.223 0.052 0.000 2.027 393 L HA 0.301 4.647 4.340 0.011 0.000 0.206 393 L C 2.345 179.267 176.870 0.085 0.000 1.074 393 L CA 2.173 57.044 54.840 0.052 0.000 0.745 393 L CB -0.673 41.386 42.059 0.000 0.000 0.898 393 L HN 0.398 nan 8.230 nan 0.000 0.433 394 E N -0.610 119.631 120.200 0.068 0.000 2.085 394 E HA -0.288 4.069 4.350 0.011 0.000 0.194 394 E C 1.814 178.479 176.600 0.109 0.000 0.994 394 E CA 1.406 57.846 56.400 0.067 0.000 0.801 394 E CB -0.197 29.537 29.700 0.056 0.000 0.743 394 E HN 0.607 nan 8.360 nan 0.000 0.453 395 D N 0.063 120.564 120.400 0.168 0.000 2.092 395 D HA -0.205 4.442 4.640 0.011 0.000 0.193 395 D C 1.641 178.093 176.300 0.254 0.000 0.994 395 D CA 0.976 55.123 54.000 0.245 0.000 0.828 395 D CB -0.183 40.823 40.800 0.342 0.000 0.963 395 D HN 0.081 nan 8.370 nan 0.000 0.450 396 F N 0.902 120.865 119.950 0.022 0.000 2.186 396 F HA -0.058 4.475 4.527 0.011 0.000 0.299 396 F C 2.355 178.108 175.800 -0.079 0.000 1.090 396 F CA 1.303 59.163 58.000 -0.234 0.000 1.307 396 F CB -0.249 38.495 39.000 -0.426 0.000 1.019 396 F HN 0.027 nan 8.300 nan 0.000 0.489 397 Q N -0.317 119.483 119.800 0.001 0.000 2.167 397 Q HA -0.144 4.203 4.340 0.011 0.000 0.202 397 Q C 2.437 178.408 176.000 -0.047 0.000 0.970 397 Q CA 1.295 57.054 55.803 -0.074 0.000 0.855 397 Q CB -0.411 28.307 28.738 -0.033 0.000 0.911 397 Q HN 0.507 nan 8.270 nan 0.000 0.438 398 A N 0.436 123.263 122.820 0.011 0.000 1.930 398 A HA -0.173 4.154 4.320 0.011 0.000 0.217 398 A C 1.830 179.424 177.584 0.017 0.000 1.175 398 A CA 0.911 52.964 52.037 0.025 0.000 0.627 398 A CB -0.706 18.336 19.000 0.071 0.000 0.815 398 A HN 0.470 nan 8.150 nan 0.000 0.443 399 F N -0.786 119.079 119.950 -0.141 0.000 2.134 399 F HA -0.214 4.320 4.527 0.011 0.000 0.299 399 F C 2.125 177.785 175.800 -0.234 0.000 1.097 399 F CA 2.056 59.964 58.000 -0.153 0.000 1.264 399 F CB -0.445 38.440 39.000 -0.191 0.000 1.001 399 F HN 0.381 nan 8.300 nan 0.000 0.479 400 Y N 0.892 120.930 120.300 -0.437 0.000 2.181 400 Y HA -0.136 4.421 4.550 0.011 0.000 0.288 400 Y C 2.290 177.921 175.900 -0.448 0.000 1.146 400 Y CA 1.648 59.334 58.100 -0.690 0.000 1.164 400 Y CB -0.885 36.994 38.460 -0.969 0.000 0.982 400 Y HN 0.075 nan 8.280 nan 0.000 0.515 401 A N -0.129 122.521 122.820 -0.284 0.000 2.067 401 A HA -0.126 4.201 4.320 0.011 0.000 0.219 401 A C 1.042 178.473 177.584 -0.255 0.000 1.158 401 A CA 0.744 52.624 52.037 -0.262 0.000 0.661 401 A CB -0.841 18.103 19.000 -0.094 0.000 0.801 401 A HN 0.550 nan 8.150 nan 0.000 0.452 402 D N 0.306 120.562 120.400 -0.239 0.000 2.533 402 D HA -0.045 4.602 4.640 0.011 0.000 0.236 402 D C 0.502 176.701 176.300 -0.169 0.000 1.137 402 D CA 0.310 54.206 54.000 -0.174 0.000 0.867 402 D CB 0.491 41.182 40.800 -0.181 0.000 1.170 402 D HN 0.471 nan 8.370 nan 0.000 0.474 403 E N 2.501 122.653 120.200 -0.081 0.000 2.338 403 E HA -0.177 4.180 4.350 0.011 0.000 0.197 403 E C 1.111 177.739 176.600 0.046 0.000 1.007 403 E CA 0.507 56.883 56.400 -0.039 0.000 0.849 403 E CB 0.057 29.756 29.700 -0.002 0.000 0.774 403 E HN 0.497 nan 8.360 nan 0.000 0.506 404 F N 1.342 121.215 119.950 -0.130 0.000 2.776 404 F HA 0.016 4.549 4.527 0.010 0.000 0.300 404 F C 0.991 176.723 175.800 -0.115 0.000 1.116 404 F CA 0.354 58.296 58.000 -0.098 0.000 1.375 404 F CB 0.360 39.309 39.000 -0.084 0.000 1.109 404 F HN -0.237 nan 8.300 nan 0.000 0.585 405 T N -0.361 114.104 114.554 -0.148 0.000 2.882 405 T HA 0.715 5.072 4.350 0.011 0.000 0.287 405 T C -0.220 174.439 174.700 -0.069 0.000 0.992 405 T CA -0.445 61.533 62.100 -0.203 0.000 1.076 405 T CB 1.763 70.359 68.868 -0.454 0.000 0.961 405 T HN 0.183 nan 8.240 nan 0.000 0.490 406 A N 2.674 125.511 122.820 0.028 0.000 2.343 406 A HA 0.746 5.073 4.320 0.011 0.000 0.308 406 A C -0.914 176.811 177.584 0.235 0.000 1.092 406 A CA -0.835 51.273 52.037 0.119 0.000 0.751 406 A CB 0.570 19.602 19.000 0.054 0.000 1.203 406 A HN 0.696 nan 8.150 nan 0.000 0.452 407 F N 0.665 120.678 119.950 0.104 0.000 2.544 407 F HA 0.410 4.944 4.527 0.012 0.000 0.378 407 F C 1.764 177.699 175.800 0.224 0.000 1.112 407 F CA -0.760 57.382 58.000 0.237 0.000 1.115 407 F CB 0.714 39.920 39.000 0.344 0.000 1.436 407 F HN 0.609 nan 8.300 nan 0.000 0.496 408 N N 0.402 119.375 118.700 0.454 0.000 2.149 408 N HA -0.144 4.602 4.740 0.011 0.000 0.188 408 N C 1.575 177.261 175.510 0.293 0.000 1.019 408 N CA 1.447 54.713 53.050 0.361 0.000 0.857 408 N CB -0.026 38.741 38.487 0.466 0.000 0.997 408 N HN 0.402 nan 8.380 nan 0.000 0.426 409 R N -0.090 120.593 120.500 0.304 0.000 2.276 409 R HA 0.033 4.380 4.340 0.011 0.000 0.203 409 R C 0.383 176.780 176.300 0.161 0.000 1.017 409 R CA 0.588 56.816 56.100 0.214 0.000 1.010 409 R CB 0.141 30.564 30.300 0.206 0.000 0.900 409 R HN 0.273 nan 8.270 nan 0.000 0.469 410 D N 1.029 121.535 120.400 0.177 0.000 2.355 410 D HA 0.017 4.664 4.640 0.011 0.000 0.218 410 D C 0.818 177.195 176.300 0.129 0.000 1.004 410 D CA 0.536 54.611 54.000 0.125 0.000 0.880 410 D CB 0.252 41.121 40.800 0.114 0.000 0.911 410 D HN 0.336 nan 8.370 nan 0.000 0.528 411 I N -1.726 118.928 120.570 0.140 0.000 2.441 411 I HA 0.534 4.711 4.170 0.011 0.000 0.295 411 I C -0.480 175.655 176.117 0.029 0.000 0.994 411 I CA -0.738 60.646 61.300 0.140 0.000 1.144 411 I CB 2.136 40.213 38.000 0.129 0.000 1.314 411 I HN -0.360 nan 8.210 nan 0.000 0.445 412 E N 3.549 123.764 120.200 0.026 0.000 2.393 412 E HA 0.333 4.690 4.350 0.011 0.000 0.273 412 E C -1.310 175.252 176.600 -0.064 0.000 0.918 412 E CA -0.920 55.467 56.400 -0.022 0.000 0.773 412 E CB 1.971 31.691 29.700 0.034 0.000 1.275 412 E HN 0.662 nan 8.360 nan 0.000 0.451 413 Q N 0.084 119.837 119.800 -0.077 0.000 2.452 413 Q HA -0.205 4.142 4.340 0.011 0.000 0.318 413 Q C 0.532 176.441 176.000 -0.151 0.000 1.386 413 Q CA 0.013 55.785 55.803 -0.051 0.000 0.872 413 Q CB -1.482 27.277 28.738 0.035 0.000 1.151 413 Q HN 0.368 nan 8.270 nan 0.000 0.417 414 V N -1.408 118.236 119.914 -0.450 0.000 2.446 414 V HA -0.160 3.967 4.120 0.011 0.000 0.244 414 V C 1.079 176.836 176.094 -0.561 0.000 1.039 414 V CA 1.914 63.688 62.300 -0.876 0.000 1.045 414 V CB -0.156 30.824 31.823 -1.406 0.000 0.681 414 V HN 0.534 nan 8.190 nan 0.000 0.459 415 Y N -0.806 119.457 120.300 -0.062 0.000 2.507 415 Y HA 0.312 4.869 4.550 0.011 0.000 0.254 415 Y C 1.686 177.613 175.900 0.045 0.000 1.171 415 Y CA -0.060 58.059 58.100 0.032 0.000 1.238 415 Y CB 0.452 38.941 38.460 0.047 0.000 1.148 415 Y HN 0.237 nan 8.280 nan 0.000 0.525 416 Q N 0.441 120.320 119.800 0.133 0.000 2.141 416 Q HA 0.221 4.568 4.340 0.011 0.000 0.248 416 Q C -0.300 175.751 176.000 0.086 0.000 0.834 416 Q CA -0.226 55.640 55.803 0.105 0.000 1.096 416 Q CB 0.675 29.457 28.738 0.074 0.000 1.189 416 Q HN 0.308 nan 8.270 nan 0.000 0.471 417 R N 2.481 123.039 120.500 0.097 0.000 2.389 417 R HA 0.207 4.554 4.340 0.011 0.000 0.295 417 R C -2.266 174.089 176.300 0.092 0.000 1.075 417 R CA -1.531 54.626 56.100 0.094 0.000 1.005 417 R CB -0.030 30.340 30.300 0.117 0.000 0.987 417 R HN -0.009 nan 8.270 nan 0.000 0.452 418 P HA 0.000 nan 4.420 nan 0.000 0.271 418 P C -0.544 176.799 177.300 0.072 0.000 1.220 418 P CA -0.014 63.126 63.100 0.066 0.000 0.768 418 P CB 1.219 32.950 31.700 0.052 0.000 0.848 419 T N 0.000 114.596 114.554 0.070 0.000 3.816 419 T HA 0.000 4.357 4.350 0.011 0.000 0.228 419 T CA 0.000 62.142 62.100 0.070 0.000 1.349 419 T CB 0.000 68.919 68.868 0.085 0.000 0.612 419 T HN 0.000 nan 8.240 nan 0.000 0.658