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 1kwp_1_B DATA FIRST_RESID 44 DATA SEQUENCE PQFHVKSGLQ IKKNAIIDDY KVTSQVLGLG INGKVLQIFN KRTQEKFALK DATA SEQUENCE MLQDCPKARR EVELHWRASQ CPHIVRIVDV YENLYAGRKC LLIVMECLDG DATA SEQUENCE GELFSRIQDR GDQAFTEREA SEIMKSIGEA IQYLHSINIA HRDVKPENLL DATA SEQUENCE YTSKRPNAIL KLTDFGFAKE TTSXXXXXXX XXXXXXXXXX XXGPEKYDKS DATA SEQUENCE CDMWSLGVIM YILLCGYPPF YSNHGLAISP GMKTRIRMGQ YXXXNPEWSE DATA SEQUENCE VSEEVKMLIR NLLKTEPTQR MTITEFMNHP WIMQSTKVPQ TPLHTSRVLK DATA SEQUENCE EDKERWEDVK EEMTSALATM RVDYEQIKIK KIEDA 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 0.000 177.492 177.300 0.320 0.000 1.155 44 P CA 0.000 63.281 63.100 0.302 0.000 0.800 44 P CB 0.000 31.786 31.700 0.144 0.000 0.726 45 Q N -1.512 118.370 119.800 0.137 0.000 1.858 45 Q HA 0.069 4.417 4.340 0.014 0.000 0.240 45 Q C 1.569 177.707 176.000 0.230 0.000 1.014 45 Q CA 2.974 58.833 55.803 0.093 0.000 0.884 45 Q CB -1.497 27.226 28.738 -0.025 0.000 0.957 45 Q HN 1.350 nan 8.270 nan 0.000 0.419 46 F N -1.778 118.184 119.950 0.020 0.000 3.091 46 F HA -0.153 4.382 4.527 0.013 0.000 0.288 46 F C 0.725 176.534 175.800 0.015 0.000 0.907 46 F CA 0.591 58.603 58.000 0.020 0.000 1.028 46 F CB -2.398 36.614 39.000 0.020 0.000 1.022 46 F HN 0.962 nan 8.300 nan 0.000 0.665 47 H N -0.373 118.778 119.070 0.134 0.000 2.690 47 H HA 0.756 5.320 4.556 0.014 0.000 0.314 47 H C 0.291 175.664 175.328 0.075 0.000 1.069 47 H CA -0.386 55.717 56.048 0.091 0.000 1.436 47 H CB 0.526 30.317 29.762 0.049 0.000 1.462 47 H HN 0.788 nan 8.280 nan 0.000 0.511 48 V N 1.847 121.807 119.914 0.076 0.000 2.450 48 V HA 0.571 4.699 4.120 0.014 0.000 0.281 48 V C 0.637 176.764 176.094 0.055 0.000 1.019 48 V CA 0.337 62.679 62.300 0.069 0.000 1.062 48 V CB -1.068 30.795 31.823 0.066 0.000 0.979 48 V HN 1.348 nan 8.190 nan 0.000 0.477 49 K N 3.686 124.118 120.400 0.053 0.000 2.185 49 K HA 0.836 5.165 4.320 0.014 0.000 0.240 49 K C 0.594 177.259 176.600 0.108 0.000 0.983 49 K CA -0.017 56.301 56.287 0.052 0.000 0.873 49 K CB 1.239 33.737 32.500 -0.003 0.000 1.118 49 K HN 1.888 nan 8.250 nan 0.000 0.441 50 S N -0.479 115.302 115.700 0.136 0.000 2.624 50 S HA 0.612 5.091 4.470 0.014 0.000 0.263 50 S C 0.784 175.586 174.600 0.336 0.000 1.287 50 S CA 0.015 58.318 58.200 0.172 0.000 0.990 50 S CB 0.958 64.230 63.200 0.121 0.000 0.950 50 S HN 1.332 nan 8.310 nan 0.000 0.561 51 G N 0.079 109.001 108.800 0.204 0.000 2.389 51 G HA2 0.505 4.473 3.960 0.014 0.000 0.317 51 G HA3 0.505 4.473 3.960 0.014 0.000 0.317 51 G C -0.636 174.100 174.900 -0.274 0.000 1.137 51 G CA -0.973 44.203 45.100 0.126 0.000 0.870 51 G HN 0.791 nan 8.290 nan 0.000 0.496 52 L N 0.621 121.155 121.223 -1.148 0.000 2.660 52 L HA 0.079 4.427 4.340 0.014 0.000 0.272 52 L C 0.714 177.251 176.870 -0.555 0.000 1.194 52 L CA 0.482 54.598 54.840 -1.208 0.000 0.945 52 L CB 0.449 41.495 42.059 -1.688 0.000 1.212 52 L HN 0.601 nan 8.230 nan 0.000 0.490 53 Q N 5.389 124.962 119.800 -0.377 0.000 2.390 53 Q HA 0.328 4.676 4.340 0.014 0.000 0.249 53 Q C -0.771 175.070 176.000 -0.264 0.000 0.996 53 Q CA -0.551 55.102 55.803 -0.250 0.000 0.899 53 Q CB 0.597 29.237 28.738 -0.163 0.000 1.216 53 Q HN 0.593 nan 8.270 nan 0.000 0.465 54 I N 4.890 125.318 120.570 -0.237 0.000 2.494 54 I HA 0.040 4.218 4.170 0.014 0.000 0.289 54 I C 0.159 176.156 176.117 -0.200 0.000 1.106 54 I CA 0.161 61.329 61.300 -0.220 0.000 1.369 54 I CB 0.058 37.962 38.000 -0.161 0.000 1.410 54 I HN 0.587 nan 8.210 nan 0.000 0.523 55 K N 6.278 126.495 120.400 -0.305 0.000 2.368 55 K HA 0.072 4.400 4.320 0.014 0.000 0.282 55 K C 0.573 177.150 176.600 -0.039 0.000 1.035 55 K CA -0.262 55.885 56.287 -0.233 0.000 0.973 55 K CB 0.927 33.169 32.500 -0.430 0.000 0.957 55 K HN 0.277 nan 8.250 nan 0.000 0.474 56 K N 1.412 121.818 120.400 0.011 0.000 2.393 56 K HA -0.027 4.302 4.320 0.014 0.000 0.193 56 K C 0.012 176.672 176.600 0.099 0.000 1.026 56 K CA 0.118 56.437 56.287 0.052 0.000 1.064 56 K CB -0.180 32.329 32.500 0.015 0.000 0.833 56 K HN 0.677 nan 8.250 nan 0.000 0.521 57 N N -0.275 118.513 118.700 0.146 0.000 2.513 57 N HA 0.332 5.080 4.740 0.014 0.000 0.274 57 N C -0.390 175.213 175.510 0.155 0.000 1.189 57 N CA -0.531 52.600 53.050 0.136 0.000 0.975 57 N CB 0.946 39.509 38.487 0.127 0.000 1.157 57 N HN -0.039 nan 8.380 nan 0.000 0.465 58 A N 1.138 123.984 122.820 0.044 0.000 2.507 58 A HA 0.042 4.371 4.320 0.014 0.000 0.235 58 A C 1.005 178.455 177.584 -0.224 0.000 1.070 58 A CA -0.392 51.611 52.037 -0.057 0.000 0.768 58 A CB -0.367 18.612 19.000 -0.035 0.000 1.011 58 A HN 0.944 nan 8.150 nan 0.000 0.502 59 I N 1.333 121.652 120.570 -0.418 0.000 2.876 59 I HA -0.080 4.098 4.170 0.014 0.000 0.264 59 I C 1.386 177.357 176.117 -0.243 0.000 1.204 59 I CA 0.764 61.653 61.300 -0.684 0.000 1.485 59 I CB -0.012 37.548 38.000 -0.733 0.000 1.103 59 I HN 0.738 nan 8.210 nan 0.000 0.446 60 I N -1.770 118.708 120.570 -0.154 0.000 3.444 60 I HA -0.012 4.166 4.170 0.014 0.000 0.287 60 I C 1.284 177.376 176.117 -0.041 0.000 1.302 60 I CA 0.862 62.124 61.300 -0.063 0.000 1.368 60 I CB -0.917 37.056 38.000 -0.044 0.000 1.048 60 I HN -0.001 nan 8.210 nan 0.000 0.487 61 D N 1.313 121.683 120.400 -0.050 0.000 2.213 61 D HA -0.061 4.587 4.640 0.014 0.000 0.205 61 D C 1.294 177.572 176.300 -0.036 0.000 0.961 61 D CA 1.075 55.061 54.000 -0.025 0.000 0.853 61 D CB 0.074 40.874 40.800 -0.000 0.000 0.967 61 D HN 0.390 nan 8.370 nan 0.000 0.496 62 D N -1.790 118.581 120.400 -0.048 0.000 2.455 62 D HA 0.081 4.729 4.640 0.014 0.000 0.228 62 D C -0.292 175.825 176.300 -0.306 0.000 1.070 62 D CA 0.248 54.155 54.000 -0.155 0.000 0.881 62 D CB 0.591 41.358 40.800 -0.056 0.000 1.087 62 D HN 0.182 nan 8.370 nan 0.000 0.498 63 Y N -0.412 119.839 120.300 -0.082 0.000 2.499 63 Y HA 0.531 5.089 4.550 0.015 0.000 0.347 63 Y C 1.126 177.019 175.900 -0.012 0.000 0.987 63 Y CA -0.911 57.166 58.100 -0.039 0.000 1.044 63 Y CB 1.538 39.953 38.460 -0.076 0.000 1.245 63 Y HN -0.286 nan 8.280 nan 0.000 0.461 64 K N 1.262 121.783 120.400 0.202 0.000 2.696 64 K HA 0.654 4.982 4.320 0.014 0.000 0.169 64 K C 0.847 177.525 176.600 0.130 0.000 1.126 64 K CA 0.384 56.755 56.287 0.139 0.000 1.251 64 K CB -1.044 31.537 32.500 0.136 0.000 1.753 64 K HN 1.739 nan 8.250 nan 0.000 0.480 65 V N 0.615 120.619 119.914 0.149 0.000 5.560 65 V HA 0.209 4.338 4.120 0.014 0.000 0.297 65 V C 0.686 176.801 176.094 0.034 0.000 0.697 65 V CA 2.026 64.384 62.300 0.097 0.000 1.103 65 V CB -2.706 29.169 31.823 0.088 0.000 1.292 65 V HN 1.651 nan 8.190 nan 0.000 0.440 66 T N 3.513 118.087 114.554 0.033 0.000 2.701 66 T HA 0.882 5.241 4.350 0.014 0.000 0.303 66 T C 1.274 175.978 174.700 0.006 0.000 1.030 66 T CA 0.878 62.988 62.100 0.017 0.000 1.010 66 T CB 0.165 69.049 68.868 0.027 0.000 1.007 66 T HN 2.777 nan 8.240 nan 0.000 0.532 67 S N -0.630 115.083 115.700 0.021 0.000 2.525 67 S HA 0.555 5.034 4.470 0.014 0.000 0.282 67 S C 0.890 175.523 174.600 0.056 0.000 1.324 67 S CA 1.967 60.202 58.200 0.059 0.000 1.025 67 S CB -1.284 61.967 63.200 0.086 0.000 0.820 67 S HN 2.453 nan 8.310 nan 0.000 0.514 68 Q N -2.442 117.407 119.800 0.082 0.000 0.798 68 Q HA 0.464 4.812 4.340 0.014 0.000 0.128 68 Q C 1.303 177.330 176.000 0.045 0.000 1.137 68 Q CA 1.808 57.649 55.803 0.064 0.000 0.195 68 Q CB -2.391 26.377 28.738 0.049 0.000 5.513 68 Q HN 2.950 nan 8.270 nan 0.000 0.290 69 V N -2.379 117.559 119.914 0.040 0.000 0.654 69 V HA -0.001 4.128 4.120 0.014 0.000 0.092 69 V C 3.519 179.619 176.094 0.010 0.000 1.273 69 V CA 4.968 67.284 62.300 0.027 0.000 3.214 69 V CB -2.004 29.836 31.823 0.028 0.000 0.444 69 V HN 3.009 nan 8.190 nan 0.000 0.438 70 L N -0.159 121.047 121.223 -0.028 0.000 2.574 70 L HA 0.308 4.657 4.340 0.014 0.000 0.230 70 L C 2.875 179.751 176.870 0.010 0.000 1.160 70 L CA 3.854 58.636 54.840 -0.097 0.000 0.807 70 L CB -1.982 39.922 42.059 -0.259 0.000 0.931 70 L HN 2.369 nan 8.230 nan 0.000 0.450 71 G N -1.569 107.293 108.800 0.103 0.000 2.744 71 G HA2 0.257 4.226 3.960 0.014 0.000 0.211 71 G HA3 0.257 4.226 3.960 0.014 0.000 0.211 71 G C 1.293 176.247 174.900 0.090 0.000 1.146 71 G CA 0.689 45.883 45.100 0.156 0.000 0.787 71 G HN 0.609 nan 8.290 nan 0.000 0.534 72 L N 0.599 121.856 121.223 0.057 0.000 2.607 72 L HA 0.352 4.700 4.340 0.014 0.000 0.228 72 L C 2.223 179.113 176.870 0.033 0.000 1.123 72 L CA 0.428 55.293 54.840 0.042 0.000 0.890 72 L CB 0.636 42.716 42.059 0.034 0.000 1.103 72 L HN 0.158 nan 8.230 nan 0.000 0.468 73 G N 0.422 109.239 108.800 0.028 0.000 3.044 73 G HA2 0.016 3.984 3.960 0.014 0.000 0.223 73 G HA3 0.016 3.984 3.960 0.014 0.000 0.223 73 G C 1.440 176.359 174.900 0.032 0.000 1.123 73 G CA -0.045 45.062 45.100 0.013 0.000 0.765 73 G HN 0.275 nan 8.290 nan 0.000 0.546 74 I N 1.214 121.826 120.570 0.070 0.000 2.916 74 I HA -0.057 4.121 4.170 0.014 0.000 0.267 74 I C 1.359 177.508 176.117 0.055 0.000 1.263 74 I CA 0.898 62.253 61.300 0.091 0.000 1.471 74 I CB -1.533 36.540 38.000 0.123 0.000 1.089 74 I HN 0.403 nan 8.210 nan 0.000 0.468 75 N N 0.889 119.614 118.700 0.042 0.000 2.336 75 N HA 0.179 4.927 4.740 0.014 0.000 0.189 75 N C 1.379 176.905 175.510 0.027 0.000 1.113 75 N CA 0.554 53.623 53.050 0.033 0.000 0.858 75 N CB 0.127 38.633 38.487 0.031 0.000 0.970 75 N HN 0.413 nan 8.380 nan 0.000 0.471 76 G N -0.435 108.379 108.800 0.023 0.000 2.132 76 G HA2 -0.269 3.700 3.960 0.014 0.000 0.228 76 G HA3 -0.269 3.700 3.960 0.014 0.000 0.228 76 G C 0.056 174.971 174.900 0.025 0.000 1.000 76 G CA 0.298 45.409 45.100 0.019 0.000 0.693 76 G HN 0.742 nan 8.290 nan 0.000 0.515 77 K N -0.439 119.976 120.400 0.024 0.000 2.258 77 K HA 0.954 5.282 4.320 0.014 0.000 0.284 77 K C 0.565 177.177 176.600 0.021 0.000 1.051 77 K CA 0.206 56.508 56.287 0.026 0.000 0.923 77 K CB 1.012 33.527 32.500 0.025 0.000 1.046 77 K HN 1.919 nan 8.250 nan 0.000 0.474 78 V N 2.573 122.503 119.914 0.027 0.000 2.446 78 V HA 0.521 4.649 4.120 0.014 0.000 0.276 78 V C 0.035 176.137 176.094 0.012 0.000 1.030 78 V CA -0.172 62.141 62.300 0.022 0.000 1.033 78 V CB -0.299 31.546 31.823 0.038 0.000 0.993 78 V HN 0.819 nan 8.190 nan 0.000 0.477 79 L N 2.659 123.881 121.223 -0.002 0.000 2.354 79 L HA 0.736 5.084 4.340 0.014 0.000 0.269 79 L C -0.065 176.791 176.870 -0.023 0.000 1.005 79 L CA -1.295 53.541 54.840 -0.006 0.000 0.819 79 L CB 1.715 43.772 42.059 -0.004 0.000 1.311 79 L HN 0.751 nan 8.230 nan 0.000 0.423 80 Q N 3.407 123.189 119.800 -0.029 0.000 2.286 80 Q HA 0.526 4.874 4.340 0.014 0.000 0.267 80 Q C -0.547 175.390 176.000 -0.104 0.000 1.028 80 Q CA -0.047 55.706 55.803 -0.083 0.000 0.901 80 Q CB 0.669 29.358 28.738 -0.081 0.000 1.183 80 Q HN 0.712 nan 8.270 nan 0.000 0.392 81 I N 0.422 120.903 120.570 -0.148 0.000 3.322 81 I HA 0.666 4.845 4.170 0.014 0.000 0.313 81 I C -1.477 174.545 176.117 -0.159 0.000 1.129 81 I CA -1.288 59.983 61.300 -0.048 0.000 0.963 81 I CB 1.307 39.333 38.000 0.044 0.000 1.273 81 I HN 0.654 nan 8.210 nan 0.000 0.473 82 F N 0.789 120.895 119.950 0.260 0.000 2.588 82 F HA 0.456 4.992 4.527 0.014 0.000 0.314 82 F C 0.269 176.234 175.800 0.275 0.000 1.069 82 F CA -0.518 57.649 58.000 0.279 0.000 0.931 82 F CB 1.767 40.855 39.000 0.146 0.000 1.260 82 F HN 0.584 nan 8.300 nan 0.000 0.465 83 N N 1.419 120.360 118.700 0.401 0.000 2.455 83 N HA 0.198 4.946 4.740 0.014 0.000 0.280 83 N C 0.554 176.068 175.510 0.006 0.000 1.055 83 N CA -0.367 52.669 53.050 -0.024 0.000 0.961 83 N CB 1.143 39.579 38.487 -0.085 0.000 1.121 83 N HN 0.614 nan 8.380 nan 0.000 0.476 84 K N 1.533 121.868 120.400 -0.107 0.000 2.057 84 K HA -0.111 4.217 4.320 0.014 0.000 0.206 84 K C 0.586 177.159 176.600 -0.045 0.000 1.050 84 K CA 1.098 57.350 56.287 -0.058 0.000 0.935 84 K CB 0.098 32.551 32.500 -0.079 0.000 0.715 84 K HN 0.591 nan 8.250 nan 0.000 0.439 85 R N -0.289 120.166 120.500 -0.075 0.000 4.306 85 R HA 0.225 4.573 4.340 0.014 0.000 0.266 85 R C 0.181 176.478 176.300 -0.006 0.000 1.624 85 R CA 0.660 56.737 56.100 -0.038 0.000 1.487 85 R CB 0.070 30.343 30.300 -0.045 0.000 1.441 85 R HN 0.118 nan 8.270 nan 0.000 0.750 86 T N -1.771 112.799 114.554 0.026 0.000 5.193 86 T HA -0.069 4.289 4.350 0.014 0.000 0.312 86 T C 0.418 175.177 174.700 0.097 0.000 0.999 86 T CA 0.178 62.315 62.100 0.061 0.000 0.458 86 T CB -0.371 68.549 68.868 0.086 0.000 0.662 86 T HN 0.305 nan 8.240 nan 0.000 0.419 87 Q N 0.111 119.974 119.800 0.105 0.000 1.173 87 Q HA 0.241 4.589 4.340 0.014 0.000 0.334 87 Q C 0.286 176.455 176.000 0.281 0.000 1.010 87 Q CA 4.221 60.123 55.803 0.165 0.000 0.651 87 Q CB -1.692 27.110 28.738 0.106 0.000 4.566 87 Q HN 2.556 nan 8.270 nan 0.000 0.499 88 E N -3.594 116.775 120.200 0.282 0.000 7.494 88 E HA 0.380 4.738 4.350 0.014 0.000 0.356 88 E C -0.164 176.544 176.600 0.181 0.000 0.670 88 E CA 2.071 58.594 56.400 0.205 0.000 1.219 88 E CB -2.526 27.321 29.700 0.245 0.000 0.933 88 E HN 1.599 nan 8.360 nan 0.000 0.264 89 K N 2.195 122.505 120.400 -0.150 0.000 2.276 89 K HA 0.787 5.115 4.320 0.014 0.000 0.285 89 K C -0.296 175.988 176.600 -0.527 0.000 1.062 89 K CA 0.069 56.051 56.287 -0.508 0.000 0.918 89 K CB 0.512 32.628 32.500 -0.639 0.000 1.055 89 K HN 1.001 nan 8.250 nan 0.000 0.477 90 F N 0.495 120.333 119.950 -0.186 0.000 2.557 90 F HA 0.696 5.232 4.527 0.014 0.000 0.336 90 F C 0.865 176.589 175.800 -0.126 0.000 1.058 90 F CA -0.957 56.997 58.000 -0.077 0.000 0.988 90 F CB 2.351 41.383 39.000 0.053 0.000 1.275 90 F HN 0.600 nan 8.300 nan 0.000 0.488 91 A N 1.679 124.558 122.820 0.099 0.000 2.317 91 A HA 0.730 5.058 4.320 0.014 0.000 0.327 91 A C -1.644 175.943 177.584 0.006 0.000 1.178 91 A CA -0.535 51.516 52.037 0.023 0.000 0.817 91 A CB 1.056 20.070 19.000 0.023 0.000 1.189 91 A HN 0.631 nan 8.150 nan 0.000 0.489 92 L N 1.690 122.893 121.223 -0.033 0.000 2.346 92 L HA 0.711 5.060 4.340 0.014 0.000 0.274 92 L C -0.557 176.292 176.870 -0.036 0.000 1.007 92 L CA -0.311 54.489 54.840 -0.067 0.000 0.818 92 L CB 1.729 43.725 42.059 -0.105 0.000 1.284 92 L HN 0.570 nan 8.230 nan 0.000 0.424 93 K N 5.541 125.920 120.400 -0.036 0.000 2.545 93 K HA 0.473 4.801 4.320 0.014 0.000 0.252 93 K C -1.571 175.015 176.600 -0.024 0.000 0.948 93 K CA -0.416 55.864 56.287 -0.013 0.000 0.827 93 K CB 1.443 33.950 32.500 0.013 0.000 1.128 93 K HN 0.755 nan 8.250 nan 0.000 0.429 94 M N 4.785 124.371 119.600 -0.022 0.000 2.209 94 M HA 0.406 4.894 4.480 0.014 0.000 0.355 94 M C -0.568 175.731 176.300 -0.001 0.000 1.171 94 M CA -0.971 54.316 55.300 -0.020 0.000 1.069 94 M CB 0.997 33.577 32.600 -0.033 0.000 1.622 94 M HN 0.107 nan 8.290 nan 0.000 0.459 95 L N 1.979 123.203 121.223 0.001 0.000 2.354 95 L HA 0.481 4.830 4.340 0.014 0.000 0.264 95 L C -0.227 176.650 176.870 0.011 0.000 1.008 95 L CA -0.535 54.306 54.840 0.001 0.000 0.819 95 L CB 1.828 43.882 42.059 -0.009 0.000 1.339 95 L HN 0.678 nan 8.230 nan 0.000 0.420 96 Q N 1.137 120.943 119.800 0.010 0.000 2.304 96 Q HA 0.094 4.442 4.340 0.014 0.000 0.260 96 Q C -0.526 175.477 176.000 0.005 0.000 0.965 96 Q CA -0.247 55.565 55.803 0.014 0.000 0.898 96 Q CB 0.896 29.641 28.738 0.011 0.000 1.196 96 Q HN 0.502 nan 8.270 nan 0.000 0.402 97 D N 2.691 123.095 120.400 0.008 0.000 2.389 97 D HA 0.258 4.907 4.640 0.014 0.000 0.247 97 D C -0.976 175.321 176.300 -0.004 0.000 1.128 97 D CA 0.144 54.144 54.000 -0.001 0.000 0.884 97 D CB 0.353 41.154 40.800 0.001 0.000 1.194 97 D HN 0.712 nan 8.370 nan 0.000 0.441 98 C N 1.726 121.021 119.300 -0.009 0.000 2.885 98 C HA 0.366 4.834 4.460 0.014 0.000 0.343 98 C C -3.015 171.969 174.990 -0.010 0.000 1.168 98 C CA -1.419 57.594 59.018 -0.008 0.000 1.106 98 C CB 0.611 28.347 27.740 -0.006 0.000 1.362 98 C HN 0.471 nan 8.230 nan 0.000 0.514 99 P HA 0.500 nan 4.420 nan 0.000 0.268 99 P C 0.432 177.730 177.300 -0.003 0.000 1.204 99 P CA 2.465 65.561 63.100 -0.006 0.000 0.768 99 P CB 1.111 32.809 31.700 -0.003 0.000 0.842 100 K N 0.857 121.256 120.400 -0.001 0.000 2.424 100 K HA -0.084 4.244 4.320 0.014 0.000 0.435 100 K C 1.633 178.223 176.600 -0.017 0.000 0.370 100 K CA 1.138 57.422 56.287 -0.006 0.000 1.929 100 K CB -2.136 30.359 32.500 -0.008 0.000 0.580 100 K HN 0.524 nan 8.250 nan 0.000 0.358 101 A N 0.381 123.190 122.820 -0.018 0.000 1.924 101 A HA 0.263 4.591 4.320 0.014 0.000 0.211 101 A C 2.141 179.719 177.584 -0.010 0.000 1.198 101 A CA 1.765 53.790 52.037 -0.019 0.000 0.657 101 A CB -0.169 18.819 19.000 -0.020 0.000 0.852 101 A HN 0.607 nan 8.150 nan 0.000 0.454 102 R N -0.255 120.237 120.500 -0.014 0.000 2.081 102 R HA -0.073 4.275 4.340 0.014 0.000 0.235 102 R C 2.376 178.670 176.300 -0.009 0.000 1.131 102 R CA 1.414 57.501 56.100 -0.022 0.000 0.960 102 R CB -0.205 30.077 30.300 -0.030 0.000 0.856 102 R HN 0.465 nan 8.270 nan 0.000 0.436 103 R N 0.226 120.730 120.500 0.006 0.000 2.073 103 R HA -0.176 4.173 4.340 0.014 0.000 0.234 103 R C 2.281 178.614 176.300 0.055 0.000 1.134 103 R CA 1.927 58.043 56.100 0.028 0.000 0.952 103 R CB -0.224 30.093 30.300 0.029 0.000 0.850 103 R HN 0.374 nan 8.270 nan 0.000 0.433 104 E N 0.871 121.103 120.200 0.053 0.000 2.153 104 E HA -0.151 4.207 4.350 0.014 0.000 0.194 104 E C 1.903 178.581 176.600 0.131 0.000 0.988 104 E CA 1.658 58.119 56.400 0.100 0.000 0.811 104 E CB -0.580 29.155 29.700 0.058 0.000 0.746 104 E HN 0.315 nan 8.360 nan 0.000 0.466 105 V N 1.357 121.312 119.914 0.069 0.000 2.871 105 V HA -0.107 4.021 4.120 0.014 0.000 0.256 105 V C 2.274 178.404 176.094 0.059 0.000 1.082 105 V CA 2.121 64.445 62.300 0.039 0.000 1.105 105 V CB -0.597 31.211 31.823 -0.025 0.000 0.713 105 V HN 0.403 nan 8.190 nan 0.000 0.473 106 E N -0.259 119.979 120.200 0.063 0.000 2.042 106 E HA -0.138 4.220 4.350 0.014 0.000 0.189 106 E C 2.140 178.845 176.600 0.176 0.000 0.974 106 E CA 0.809 57.267 56.400 0.097 0.000 0.806 106 E CB -0.011 29.712 29.700 0.038 0.000 0.769 106 E HN 0.416 nan 8.360 nan 0.000 0.451 107 L N 1.767 123.071 121.223 0.136 0.000 1.963 107 L HA -0.260 4.088 4.340 0.014 0.000 0.220 107 L C 2.575 179.453 176.870 0.013 0.000 1.076 107 L CA 2.502 57.423 54.840 0.134 0.000 0.772 107 L CB -1.620 40.559 42.059 0.199 0.000 0.892 107 L HN 0.409 nan 8.230 nan 0.000 0.435 108 H N -2.665 116.206 119.070 -0.331 0.000 2.289 108 H HA -0.335 4.229 4.556 0.013 0.000 0.294 108 H C 2.177 177.276 175.328 -0.383 0.000 1.095 108 H CA 2.076 57.585 56.048 -0.899 0.000 1.256 108 H CB -0.307 29.074 29.762 -0.634 0.000 1.359 108 H HN 0.451 nan 8.280 nan 0.000 0.487 109 W N 1.825 123.065 121.300 -0.100 0.000 2.321 109 W HA -0.218 4.450 4.660 0.013 0.000 0.306 109 W C 2.406 178.904 176.519 -0.034 0.000 1.217 109 W CA 2.026 59.317 57.345 -0.091 0.000 1.257 109 W CB -0.124 29.278 29.460 -0.097 0.000 1.145 109 W HN 0.127 nan 8.180 nan 0.000 0.509 110 R N -0.419 120.080 120.500 -0.001 0.000 2.120 110 R HA -0.078 4.270 4.340 0.014 0.000 0.234 110 R C 2.188 178.414 176.300 -0.122 0.000 1.123 110 R CA 1.421 57.441 56.100 -0.133 0.000 0.975 110 R CB -0.670 29.666 30.300 0.059 0.000 0.866 110 R HN 0.220 nan 8.270 nan 0.000 0.446 111 A N -0.289 122.500 122.820 -0.051 0.000 2.267 111 A HA 0.046 4.374 4.320 0.014 0.000 0.213 111 A C 1.879 179.451 177.584 -0.020 0.000 1.192 111 A CA 0.303 52.405 52.037 0.109 0.000 0.851 111 A CB 0.024 19.122 19.000 0.164 0.000 0.881 111 A HN 0.211 nan 8.150 nan 0.000 0.494 112 S N -0.564 115.061 115.700 -0.125 0.000 2.387 112 S HA -0.252 4.226 4.470 0.014 0.000 0.230 112 S C 2.315 176.830 174.600 -0.143 0.000 1.035 112 S CA 2.386 60.529 58.200 -0.096 0.000 1.014 112 S CB -0.530 62.570 63.200 -0.167 0.000 0.836 112 S HN 0.900 nan 8.310 nan 0.000 0.466 113 Q N 0.688 120.359 119.800 -0.215 0.000 1.880 113 Q HA -0.255 4.093 4.340 0.014 0.000 0.243 113 Q C 2.140 177.986 176.000 -0.257 0.000 1.047 113 Q CA 1.902 57.575 55.803 -0.218 0.000 0.893 113 Q CB -2.008 26.608 28.738 -0.204 0.000 0.999 113 Q HN 0.957 nan 8.270 nan 0.000 0.419 114 C N 2.221 121.273 119.300 -0.414 0.000 1.898 114 C HA 0.053 4.521 4.460 0.014 0.000 0.408 114 C C -0.894 173.905 174.990 -0.318 0.000 1.543 114 C CA -0.331 58.359 59.018 -0.547 0.000 1.487 114 C CB 0.073 27.390 27.740 -0.704 0.000 2.688 114 C HN 0.678 nan 8.230 nan 0.000 0.577 115 P HA -0.063 nan 4.420 nan 0.000 0.226 115 P C 0.823 177.950 177.300 -0.290 0.000 1.153 115 P CA 1.475 64.379 63.100 -0.326 0.000 0.777 115 P CB -0.153 31.316 31.700 -0.384 0.000 0.794 116 H N -1.429 117.583 119.070 -0.098 0.000 2.539 116 H HA 0.183 4.747 4.556 0.013 0.000 0.269 116 H C 0.565 175.876 175.328 -0.029 0.000 0.980 116 H CA -0.001 56.009 56.048 -0.063 0.000 1.152 116 H CB 0.227 29.951 29.762 -0.063 0.000 1.407 116 H HN 0.104 nan 8.280 nan 0.000 0.564 117 I N 1.334 121.953 120.570 0.082 0.000 2.433 117 I HA 0.103 4.281 4.170 0.014 0.000 0.292 117 I C 0.475 176.652 176.117 0.102 0.000 1.001 117 I CA -1.244 60.127 61.300 0.119 0.000 1.119 117 I CB 1.896 39.979 38.000 0.139 0.000 1.289 117 I HN -0.288 nan 8.210 nan 0.000 0.438 118 V N 6.333 126.340 119.914 0.156 0.000 2.720 118 V HA -0.027 4.102 4.120 0.014 0.000 0.307 118 V C 1.135 177.346 176.094 0.195 0.000 1.071 118 V CA 0.007 62.410 62.300 0.171 0.000 1.199 118 V CB -0.163 31.799 31.823 0.230 0.000 0.900 118 V HN 0.685 nan 8.190 nan 0.000 0.494 119 R N 4.123 124.687 120.500 0.106 0.000 2.490 119 R HA 0.468 4.817 4.340 0.014 0.000 0.280 119 R C -0.341 176.001 176.300 0.069 0.000 1.077 119 R CA -0.492 55.648 56.100 0.068 0.000 1.065 119 R CB 0.734 31.058 30.300 0.039 0.000 1.003 119 R HN 0.789 nan 8.270 nan 0.000 0.470 120 I N 5.540 126.120 120.570 0.017 0.000 2.339 120 I HA 0.090 4.269 4.170 0.014 0.000 0.290 120 I C 0.874 177.030 176.117 0.066 0.000 0.994 120 I CA -0.555 60.746 61.300 0.002 0.000 1.191 120 I CB 1.729 39.662 38.000 -0.111 0.000 1.343 120 I HN 0.683 nan 8.210 nan 0.000 0.458 121 V N 3.400 123.365 119.914 0.085 0.000 2.725 121 V HA 0.329 4.457 4.120 0.014 0.000 0.247 121 V C 0.156 176.262 176.094 0.021 0.000 1.058 121 V CA 0.965 63.314 62.300 0.081 0.000 1.080 121 V CB -0.341 31.552 31.823 0.116 0.000 0.713 121 V HN 0.785 nan 8.190 nan 0.000 0.465 122 D N -1.423 118.960 120.400 -0.028 0.000 2.648 122 D HA 0.595 5.243 4.640 0.014 0.000 0.244 122 D C -1.710 174.501 176.300 -0.149 0.000 1.244 122 D CA -0.021 53.909 54.000 -0.116 0.000 0.772 122 D CB 2.716 43.449 40.800 -0.111 0.000 1.379 122 D HN 0.128 nan 8.370 nan 0.000 0.428 123 V N 1.550 121.299 119.914 -0.275 0.000 2.668 123 V HA 0.573 4.702 4.120 0.014 0.000 0.304 123 V C -1.906 173.975 176.094 -0.355 0.000 1.071 123 V CA -0.339 61.829 62.300 -0.220 0.000 0.894 123 V CB 1.176 32.888 31.823 -0.186 0.000 1.008 123 V HN 0.490 nan 8.190 nan 0.000 0.425 124 Y N 3.852 124.095 120.300 -0.095 0.000 2.393 124 Y HA 0.587 5.145 4.550 0.013 0.000 0.341 124 Y C 0.319 176.180 175.900 -0.065 0.000 0.988 124 Y CA -0.535 57.521 58.100 -0.072 0.000 1.078 124 Y CB 2.004 40.425 38.460 -0.065 0.000 1.203 124 Y HN 0.624 nan 8.280 nan 0.000 0.453 125 E N 4.036 124.294 120.200 0.097 0.000 2.101 125 E HA 0.292 4.650 4.350 0.014 0.000 0.260 125 E C -1.343 175.301 176.600 0.073 0.000 0.897 125 E CA -0.127 56.306 56.400 0.054 0.000 0.744 125 E CB 0.281 29.984 29.700 0.006 0.000 1.140 125 E HN 0.872 nan 8.360 nan 0.000 0.419 126 N N 2.896 121.637 118.700 0.069 0.000 2.453 126 N HA 0.413 5.162 4.740 0.014 0.000 0.290 126 N C -1.382 174.164 175.510 0.060 0.000 1.250 126 N CA -0.847 52.236 53.050 0.056 0.000 0.815 126 N CB 1.406 39.909 38.487 0.025 0.000 1.381 126 N HN 0.218 nan 8.380 nan 0.000 0.510 127 L N 2.175 123.440 121.223 0.069 0.000 2.305 127 L HA 0.442 4.790 4.340 0.014 0.000 0.284 127 L C -1.578 175.388 176.870 0.159 0.000 1.013 127 L CA -0.416 54.475 54.840 0.085 0.000 0.819 127 L CB 0.345 42.436 42.059 0.054 0.000 1.227 127 L HN 0.496 nan 8.230 nan 0.000 0.417 128 Y N 4.491 124.786 120.300 -0.008 0.000 2.479 128 Y HA 0.549 5.107 4.550 0.013 0.000 0.338 128 Y C 0.465 176.361 175.900 -0.007 0.000 1.055 128 Y CA -0.634 57.461 58.100 -0.009 0.000 1.023 128 Y CB 1.892 40.344 38.460 -0.013 0.000 1.287 128 Y HN 0.762 nan 8.280 nan 0.000 0.447 129 A N 3.321 125.824 122.820 -0.530 0.000 2.847 129 A HA -0.029 4.300 4.320 0.014 0.000 0.263 129 A C 1.857 179.334 177.584 -0.179 0.000 1.391 129 A CA 1.853 53.636 52.037 -0.423 0.000 0.866 129 A CB -2.285 16.432 19.000 -0.473 0.000 1.057 129 A HN 2.675 nan 8.150 nan 0.000 0.673 130 G N -2.523 106.217 108.800 -0.100 0.000 2.220 130 G HA2 -0.320 3.649 3.960 0.014 0.000 0.269 130 G HA3 -0.320 3.649 3.960 0.014 0.000 0.269 130 G C 0.261 175.145 174.900 -0.027 0.000 0.977 130 G CA 1.181 46.251 45.100 -0.050 0.000 0.634 130 G HN 1.386 nan 8.290 nan 0.000 0.539 131 R N 0.316 120.801 120.500 -0.025 0.000 2.543 131 R HA 0.572 4.920 4.340 0.014 0.000 0.268 131 R C 0.324 176.644 176.300 0.034 0.000 1.067 131 R CA -0.949 55.154 56.100 0.006 0.000 1.142 131 R CB 0.412 30.718 30.300 0.010 0.000 1.110 131 R HN 0.355 nan 8.270 nan 0.000 0.549 132 K N 1.284 121.702 120.400 0.031 0.000 2.299 132 K HA 0.236 4.564 4.320 0.014 0.000 0.268 132 K C -1.017 175.608 176.600 0.041 0.000 1.075 132 K CA -0.305 56.001 56.287 0.033 0.000 0.936 132 K CB 0.406 32.917 32.500 0.018 0.000 1.228 132 K HN 0.481 nan 8.250 nan 0.000 0.454 133 C N 3.782 123.116 119.300 0.056 0.000 2.365 133 C HA 0.465 4.933 4.460 0.014 0.000 0.349 133 C C -0.577 174.431 174.990 0.029 0.000 1.191 133 C CA -0.887 58.163 59.018 0.053 0.000 2.114 133 C CB 0.599 28.385 27.740 0.078 0.000 2.367 133 C HN 0.765 nan 8.230 nan 0.000 0.530 134 L N 4.087 125.319 121.223 0.016 0.000 2.324 134 L HA 0.528 4.876 4.340 0.014 0.000 0.274 134 L C -0.780 176.088 176.870 -0.004 0.000 1.012 134 L CA 0.193 55.035 54.840 0.004 0.000 0.859 134 L CB 0.346 42.400 42.059 -0.009 0.000 1.224 134 L HN 0.550 nan 8.230 nan 0.000 0.429 135 L N 6.087 127.314 121.223 0.008 0.000 2.259 135 L HA 0.393 4.741 4.340 0.014 0.000 0.288 135 L C -0.704 176.167 176.870 0.001 0.000 1.051 135 L CA -0.524 54.309 54.840 -0.011 0.000 0.824 135 L CB 0.850 42.898 42.059 -0.018 0.000 1.206 135 L HN 0.437 nan 8.230 nan 0.000 0.429 136 I N 4.459 125.008 120.570 -0.036 0.000 2.315 136 I HA 0.203 4.381 4.170 0.014 0.000 0.291 136 I C 0.166 176.237 176.117 -0.076 0.000 1.006 136 I CA -0.445 60.821 61.300 -0.056 0.000 1.265 136 I CB 1.554 39.514 38.000 -0.067 0.000 1.387 136 I HN 0.096 nan 8.210 nan 0.000 0.475 137 V N 7.598 127.455 119.914 -0.094 0.000 2.383 137 V HA 0.504 4.632 4.120 0.014 0.000 0.275 137 V C 0.303 176.387 176.094 -0.016 0.000 1.036 137 V CA -0.453 61.770 62.300 -0.129 0.000 0.889 137 V CB 0.786 32.413 31.823 -0.328 0.000 0.985 137 V HN 0.632 nan 8.190 nan 0.000 0.459 138 M N 3.326 122.961 119.600 0.057 0.000 2.662 138 M HA 0.486 4.975 4.480 0.014 0.000 0.310 138 M C 0.017 176.445 176.300 0.213 0.000 1.204 138 M CA -0.766 54.602 55.300 0.112 0.000 0.891 138 M CB 2.306 34.947 32.600 0.068 0.000 1.732 138 M HN 0.787 nan 8.290 nan 0.000 0.467 139 E N 0.213 120.517 120.200 0.174 0.000 2.465 139 E HA 0.077 4.436 4.350 0.014 0.000 0.260 139 E C -0.924 175.678 176.600 0.003 0.000 0.980 139 E CA -0.372 56.072 56.400 0.072 0.000 0.927 139 E CB 0.621 30.347 29.700 0.042 0.000 0.934 139 E HN 0.491 nan 8.360 nan 0.000 0.459 140 C N 5.054 124.293 119.300 -0.102 0.000 2.585 140 C HA 0.242 4.710 4.460 0.014 0.000 0.406 140 C C -0.020 174.938 174.990 -0.054 0.000 1.312 140 C CA -0.441 58.527 59.018 -0.082 0.000 1.924 140 C CB -1.088 26.565 27.740 -0.145 0.000 2.578 140 C HN 0.681 nan 8.230 nan 0.000 0.580 141 L N 5.381 126.598 121.223 -0.011 0.000 2.295 141 L HA 0.392 4.740 4.340 0.014 0.000 0.281 141 L C 0.719 177.600 176.870 0.018 0.000 1.018 141 L CA 0.272 55.120 54.840 0.012 0.000 0.841 141 L CB 0.894 42.974 42.059 0.035 0.000 1.218 141 L HN 0.867 nan 8.230 nan 0.000 0.424 142 D N 1.743 122.151 120.400 0.013 0.000 2.738 142 D HA 0.349 4.997 4.640 0.014 0.000 0.246 142 D C 1.291 177.614 176.300 0.039 0.000 1.270 142 D CA 0.403 54.415 54.000 0.020 0.000 0.833 142 D CB 0.787 41.590 40.800 0.004 0.000 1.040 142 D HN 0.742 nan 8.370 nan 0.000 0.487 143 G N -0.460 108.380 108.800 0.067 0.000 2.880 143 G HA2 0.467 4.436 3.960 0.014 0.000 0.209 143 G HA3 0.467 4.436 3.960 0.014 0.000 0.209 143 G C 1.156 176.129 174.900 0.122 0.000 1.157 143 G CA 0.649 45.809 45.100 0.099 0.000 0.779 143 G HN 1.432 nan 8.290 nan 0.000 0.539 144 G N -0.241 108.620 108.800 0.102 0.000 2.819 144 G HA2 -0.203 3.766 3.960 0.014 0.000 0.682 144 G HA3 -0.203 3.766 3.960 0.014 0.000 0.682 144 G C -0.255 174.726 174.900 0.135 0.000 1.481 144 G CA -0.215 44.947 45.100 0.104 0.000 0.904 144 G HN 0.426 nan 8.290 nan 0.000 0.563 145 E N -0.012 120.257 120.200 0.115 0.000 2.413 145 E HA 0.134 4.492 4.350 0.014 0.000 0.263 145 E C 1.878 178.557 176.600 0.132 0.000 1.015 145 E CA 0.053 56.519 56.400 0.110 0.000 0.916 145 E CB 0.656 30.434 29.700 0.130 0.000 0.947 145 E HN 0.834 nan 8.360 nan 0.000 0.440 146 L N 5.359 126.599 121.223 0.029 0.000 1.963 146 L HA -0.255 4.093 4.340 0.014 0.000 0.220 146 L C 1.628 178.459 176.870 -0.065 0.000 1.076 146 L CA 2.021 56.814 54.840 -0.078 0.000 0.772 146 L CB -0.645 41.223 42.059 -0.318 0.000 0.892 146 L HN 0.647 nan 8.230 nan 0.000 0.435 147 F N -0.116 119.891 119.950 0.096 0.000 2.771 147 F HA -0.007 4.528 4.527 0.013 0.000 0.299 147 F C 2.231 178.057 175.800 0.043 0.000 1.177 147 F CA 0.887 58.914 58.000 0.044 0.000 1.450 147 F CB -0.579 38.551 39.000 0.217 0.000 1.114 147 F HN 0.152 nan 8.300 nan 0.000 0.587 148 S N -0.483 115.345 115.700 0.214 0.000 2.412 148 S HA -0.027 4.451 4.470 0.014 0.000 0.223 148 S C 2.616 177.255 174.600 0.064 0.000 1.048 148 S CA 0.777 59.067 58.200 0.150 0.000 0.954 148 S CB -0.419 62.874 63.200 0.154 0.000 0.840 148 S HN 0.403 nan 8.310 nan 0.000 0.503 149 R N 1.762 122.302 120.500 0.067 0.000 2.103 149 R HA -0.017 4.332 4.340 0.014 0.000 0.234 149 R C 2.081 178.343 176.300 -0.063 0.000 1.132 149 R CA 2.011 58.109 56.100 -0.003 0.000 0.925 149 R CB -1.765 28.527 30.300 -0.013 0.000 0.842 149 R HN 0.470 nan 8.270 nan 0.000 0.430 150 I N 0.554 121.050 120.570 -0.124 0.000 2.069 150 I HA -0.422 3.756 4.170 0.014 0.000 0.237 150 I C 3.156 179.173 176.117 -0.167 0.000 1.053 150 I CA 2.356 63.506 61.300 -0.251 0.000 1.311 150 I CB -0.414 37.252 38.000 -0.557 0.000 1.030 150 I HN 0.628 nan 8.210 nan 0.000 0.398 151 Q N 0.712 120.435 119.800 -0.128 0.000 2.047 151 Q HA -0.283 4.065 4.340 0.014 0.000 0.211 151 Q C 0.564 176.525 176.000 -0.065 0.000 1.005 151 Q CA 2.105 57.839 55.803 -0.115 0.000 0.866 151 Q CB -0.152 28.532 28.738 -0.089 0.000 0.938 151 Q HN 0.456 nan 8.270 nan 0.000 0.414 152 D N 0.513 120.893 120.400 -0.033 0.000 2.977 152 D HA 0.051 4.700 4.640 0.014 0.000 0.241 152 D C -0.276 176.009 176.300 -0.026 0.000 1.206 152 D CA 0.453 54.441 54.000 -0.019 0.000 0.902 152 D CB -0.196 40.604 40.800 -0.001 0.000 1.131 152 D HN 0.163 nan 8.370 nan 0.000 0.447 153 R N -0.436 120.045 120.500 -0.032 0.000 2.986 153 R HA 0.157 4.505 4.340 0.014 0.000 0.193 153 R C 0.762 177.057 176.300 -0.008 0.000 1.533 153 R CA -0.270 55.817 56.100 -0.022 0.000 1.112 153 R CB -0.247 30.034 30.300 -0.033 0.000 1.546 153 R HN 0.169 nan 8.270 nan 0.000 0.605 154 G N 0.845 109.644 108.800 -0.003 0.000 2.456 154 G HA2 -0.254 3.715 3.960 0.014 0.000 0.213 154 G HA3 -0.254 3.715 3.960 0.014 0.000 0.213 154 G C 0.887 175.801 174.900 0.024 0.000 1.215 154 G CA 1.046 46.152 45.100 0.011 0.000 0.805 154 G HN 0.556 nan 8.290 nan 0.000 0.537 155 D N 0.536 120.945 120.400 0.016 0.000 2.106 155 D HA -0.162 4.487 4.640 0.014 0.000 0.191 155 D C 2.735 179.046 176.300 0.018 0.000 0.997 155 D CA 3.141 57.151 54.000 0.016 0.000 0.834 155 D CB -0.717 40.089 40.800 0.009 0.000 0.956 155 D HN 0.341 nan 8.370 nan 0.000 0.448 156 Q N 0.091 119.900 119.800 0.015 0.000 2.188 156 Q HA -0.116 4.232 4.340 0.014 0.000 0.217 156 Q C 1.358 177.375 176.000 0.028 0.000 1.018 156 Q CA 3.454 59.267 55.803 0.017 0.000 0.910 156 Q CB -1.706 27.043 28.738 0.019 0.000 0.979 156 Q HN 1.591 nan 8.270 nan 0.000 0.413 157 A N -1.850 121.001 122.820 0.052 0.000 2.389 157 A HA 0.198 4.526 4.320 0.014 0.000 0.668 157 A C -0.202 177.444 177.584 0.103 0.000 0.196 157 A CA 0.231 52.306 52.037 0.065 0.000 0.132 157 A CB -1.899 17.115 19.000 0.025 0.000 3.869 157 A HN 1.807 nan 8.150 nan 0.000 0.534 158 F N 3.653 123.583 119.950 -0.032 0.000 2.429 158 F HA 0.635 5.171 4.527 0.014 0.000 0.348 158 F C 0.924 176.702 175.800 -0.037 0.000 1.109 158 F CA 1.107 59.087 58.000 -0.033 0.000 1.232 158 F CB 1.123 40.108 39.000 -0.024 0.000 1.157 158 F HN 1.224 nan 8.300 nan 0.000 0.564 159 T N 3.147 117.401 114.554 -0.500 0.000 2.924 159 T HA 0.222 4.580 4.350 0.014 0.000 0.291 159 T C 0.837 175.221 174.700 -0.527 0.000 1.045 159 T CA -0.378 61.492 62.100 -0.383 0.000 1.015 159 T CB 1.419 70.153 68.868 -0.224 0.000 1.103 159 T HN 0.872 nan 8.240 nan 0.000 0.496 160 E N 1.566 121.597 120.200 -0.282 0.000 2.114 160 E HA -0.260 4.098 4.350 0.014 0.000 0.199 160 E C 2.042 178.513 176.600 -0.215 0.000 1.008 160 E CA 1.374 57.690 56.400 -0.140 0.000 0.810 160 E CB -0.074 29.637 29.700 0.017 0.000 0.739 160 E HN 0.685 nan 8.360 nan 0.000 0.456 161 R N 0.469 120.822 120.500 -0.245 0.000 2.082 161 R HA -0.190 4.158 4.340 0.014 0.000 0.234 161 R C 2.162 178.271 176.300 -0.318 0.000 1.136 161 R CA 2.154 58.084 56.100 -0.283 0.000 0.935 161 R CB -0.185 29.986 30.300 -0.214 0.000 0.842 161 R HN 0.248 nan 8.270 nan 0.000 0.430 162 E N -0.383 119.610 120.200 -0.344 0.000 2.267 162 E HA -0.196 4.163 4.350 0.014 0.000 0.197 162 E C 1.676 178.115 176.600 -0.268 0.000 0.998 162 E CA 1.050 57.272 56.400 -0.297 0.000 0.830 162 E CB -0.049 29.482 29.700 -0.282 0.000 0.751 162 E HN 0.486 nan 8.360 nan 0.000 0.491 163 A N 0.649 123.234 122.820 -0.392 0.000 2.030 163 A HA -0.038 4.290 4.320 0.014 0.000 0.215 163 A C 2.172 179.738 177.584 -0.030 0.000 1.164 163 A CA 0.947 52.946 52.037 -0.064 0.000 0.697 163 A CB -0.129 18.841 19.000 -0.049 0.000 0.827 163 A HN 0.190 nan 8.150 nan 0.000 0.457 164 S N -0.125 115.353 115.700 -0.371 0.000 2.355 164 S HA -0.186 4.292 4.470 0.014 0.000 0.222 164 S C 1.856 176.221 174.600 -0.392 0.000 1.031 164 S CA 1.667 59.344 58.200 -0.872 0.000 0.993 164 S CB -0.336 62.101 63.200 -1.271 0.000 0.859 164 S HN 0.633 nan 8.310 nan 0.000 0.453 165 E N 0.304 120.338 120.200 -0.276 0.000 2.085 165 E HA -0.100 4.258 4.350 0.014 0.000 0.194 165 E C 2.011 178.574 176.600 -0.061 0.000 0.994 165 E CA 1.503 57.814 56.400 -0.147 0.000 0.801 165 E CB -0.217 29.415 29.700 -0.114 0.000 0.743 165 E HN 0.584 nan 8.360 nan 0.000 0.453 166 I N 0.448 121.012 120.570 -0.010 0.000 2.439 166 I HA -0.215 3.964 4.170 0.014 0.000 0.251 166 I C 2.230 178.359 176.117 0.021 0.000 1.139 166 I CA 0.513 61.828 61.300 0.025 0.000 1.438 166 I CB -0.096 37.955 38.000 0.085 0.000 1.085 166 I HN 0.181 nan 8.210 nan 0.000 0.427 167 M N 0.360 120.011 119.600 0.085 0.000 2.229 167 M HA -0.164 4.324 4.480 0.014 0.000 0.264 167 M C 2.224 178.643 176.300 0.197 0.000 1.063 167 M CA 1.478 56.896 55.300 0.196 0.000 1.114 167 M CB -1.007 31.821 32.600 0.381 0.000 1.387 167 M HN 0.175 nan 8.290 nan 0.000 0.420 168 K N -0.163 120.283 120.400 0.078 0.000 2.155 168 K HA -0.071 4.257 4.320 0.014 0.000 0.203 168 K C 1.971 178.554 176.600 -0.029 0.000 1.052 168 K CA 1.201 57.521 56.287 0.056 0.000 0.948 168 K CB 0.295 32.777 32.500 -0.030 0.000 0.728 168 K HN 0.174 nan 8.250 nan 0.000 0.448 169 S N 1.454 117.086 115.700 -0.112 0.000 2.349 169 S HA -0.126 4.353 4.470 0.014 0.000 0.216 169 S C 1.971 176.367 174.600 -0.339 0.000 1.033 169 S CA 1.437 59.448 58.200 -0.315 0.000 1.021 169 S CB -0.341 62.699 63.200 -0.266 0.000 0.968 169 S HN 0.248 nan 8.310 nan 0.000 0.426 170 I N 1.791 122.239 120.570 -0.204 0.000 2.068 170 I HA -0.260 3.919 4.170 0.014 0.000 0.238 170 I C 2.797 178.814 176.117 -0.167 0.000 1.046 170 I CA 1.486 62.679 61.300 -0.179 0.000 1.306 170 I CB -1.331 36.594 38.000 -0.125 0.000 1.023 170 I HN 0.426 nan 8.210 nan 0.000 0.399 171 G N 0.076 108.822 108.800 -0.091 0.000 2.547 171 G HA2 -0.322 3.646 3.960 0.014 0.000 0.221 171 G HA3 -0.322 3.646 3.960 0.014 0.000 0.221 171 G C 1.480 176.343 174.900 -0.062 0.000 1.140 171 G CA 1.252 46.289 45.100 -0.104 0.000 0.760 171 G HN 0.475 nan 8.290 nan 0.000 0.583 172 E N 0.267 120.443 120.200 -0.039 0.000 2.048 172 E HA -0.206 4.152 4.350 0.014 0.000 0.202 172 E C 2.991 179.616 176.600 0.043 0.000 1.021 172 E CA 1.153 57.554 56.400 0.001 0.000 0.825 172 E CB -0.307 29.353 29.700 -0.065 0.000 0.756 172 E HN 0.411 nan 8.360 nan 0.000 0.454 173 A N 1.025 123.838 122.820 -0.012 0.000 1.892 173 A HA -0.230 4.098 4.320 0.014 0.000 0.218 173 A C 2.089 179.695 177.584 0.037 0.000 1.188 173 A CA 1.545 53.623 52.037 0.069 0.000 0.631 173 A CB -0.595 18.403 19.000 -0.003 0.000 0.822 173 A HN 0.195 nan 8.150 nan 0.000 0.447 174 I N -0.007 120.489 120.570 -0.124 0.000 2.286 174 I HA -0.247 3.932 4.170 0.014 0.000 0.248 174 I C 2.552 178.494 176.117 -0.291 0.000 1.115 174 I CA 1.783 62.899 61.300 -0.307 0.000 1.392 174 I CB -1.426 36.310 38.000 -0.441 0.000 1.065 174 I HN 0.589 nan 8.210 nan 0.000 0.418 175 Q N -0.614 119.122 119.800 -0.107 0.000 2.167 175 Q HA -0.256 4.092 4.340 0.014 0.000 0.202 175 Q C 2.367 178.417 176.000 0.083 0.000 0.970 175 Q CA 1.521 57.320 55.803 -0.006 0.000 0.855 175 Q CB -0.166 28.607 28.738 0.059 0.000 0.911 175 Q HN 0.494 nan 8.270 nan 0.000 0.438 176 Y N 0.806 121.113 120.300 0.011 0.000 2.114 176 Y HA -0.214 4.345 4.550 0.015 0.000 0.284 176 Y C 1.887 177.834 175.900 0.078 0.000 1.119 176 Y CA 1.680 59.805 58.100 0.043 0.000 1.108 176 Y CB -0.505 37.985 38.460 0.050 0.000 0.995 176 Y HN 0.055 nan 8.280 nan 0.000 0.491 177 L N -0.341 120.947 121.223 0.108 0.000 1.991 177 L HA -0.421 3.928 4.340 0.014 0.000 0.221 177 L C 2.555 179.491 176.870 0.110 0.000 1.079 177 L CA 2.297 57.200 54.840 0.106 0.000 0.778 177 L CB -1.327 40.885 42.059 0.256 0.000 0.893 177 L HN 0.455 nan 8.230 nan 0.000 0.437 178 H N -0.403 118.650 119.070 -0.029 0.000 2.289 178 H HA -0.178 4.388 4.556 0.015 0.000 0.296 178 H C 2.591 177.881 175.328 -0.063 0.000 1.091 178 H CA 1.540 57.570 56.048 -0.030 0.000 1.274 178 H CB -0.047 29.710 29.762 -0.009 0.000 1.364 178 H HN 0.497 nan 8.280 nan 0.000 0.490 179 S N 1.478 117.204 115.700 0.042 0.000 2.400 179 S HA -0.144 4.334 4.470 0.014 0.000 0.232 179 S C 1.829 176.366 174.600 -0.105 0.000 1.025 179 S CA 1.310 59.492 58.200 -0.031 0.000 0.993 179 S CB -0.806 62.373 63.200 -0.035 0.000 0.808 179 S HN 0.572 nan 8.310 nan 0.000 0.478 180 I N -1.129 119.318 120.570 -0.206 0.000 3.862 180 I HA 0.331 4.510 4.170 0.014 0.000 0.328 180 I C -0.706 175.363 176.117 -0.080 0.000 1.474 180 I CA -0.626 60.562 61.300 -0.187 0.000 1.215 180 I CB -0.966 36.842 38.000 -0.319 0.000 1.183 180 I HN -0.069 nan 8.210 nan 0.000 0.413 181 N N 2.385 121.058 118.700 -0.045 0.000 2.686 181 N HA -0.192 4.556 4.740 0.014 0.000 0.261 181 N C -0.675 174.831 175.510 -0.007 0.000 1.001 181 N CA 1.016 54.048 53.050 -0.031 0.000 0.764 181 N CB -1.226 37.248 38.487 -0.023 0.000 0.898 181 N HN 0.612 nan 8.380 nan 0.000 0.544 182 I N -0.032 120.554 120.570 0.026 0.000 2.466 182 I HA 0.492 4.670 4.170 0.014 0.000 0.289 182 I C 0.145 176.317 176.117 0.092 0.000 1.026 182 I CA -0.776 60.576 61.300 0.087 0.000 1.078 182 I CB 1.951 40.058 38.000 0.178 0.000 1.249 182 I HN 0.216 nan 8.210 nan 0.000 0.429 183 A N 4.287 127.135 122.820 0.047 0.000 2.271 183 A HA 0.333 4.661 4.320 0.014 0.000 0.317 183 A C 0.501 178.144 177.584 0.099 0.000 1.245 183 A CA -0.327 51.742 52.037 0.054 0.000 0.857 183 A CB 0.203 19.172 19.000 -0.052 0.000 1.175 183 A HN 0.938 nan 8.150 nan 0.000 0.512 184 H N 2.390 121.480 119.070 0.033 0.000 2.270 184 H HA -0.121 4.444 4.556 0.016 0.000 0.299 184 H C 1.077 176.373 175.328 -0.053 0.000 1.077 184 H CA 2.659 58.635 56.048 -0.119 0.000 1.294 184 H CB -0.015 29.604 29.762 -0.238 0.000 1.371 184 H HN 0.825 nan 8.280 nan 0.000 0.491 185 R N -1.088 119.482 120.500 0.117 0.000 3.994 185 R HA -0.200 4.149 4.340 0.014 0.000 0.403 185 R C -0.393 175.943 176.300 0.059 0.000 1.126 185 R CA 1.051 57.185 56.100 0.056 0.000 1.143 185 R CB -1.820 28.492 30.300 0.022 0.000 1.695 185 R HN 0.520 nan 8.270 nan 0.000 0.555 186 D N -0.192 120.371 120.400 0.270 0.000 2.712 186 D HA 0.111 4.760 4.640 0.014 0.000 0.300 186 D C -0.579 175.880 176.300 0.265 0.000 1.521 186 D CA -0.101 54.012 54.000 0.189 0.000 0.790 186 D CB 0.803 41.701 40.800 0.163 0.000 1.155 186 D HN 0.008 nan 8.370 nan 0.000 0.456 187 V N 3.156 123.165 119.914 0.158 0.000 2.416 187 V HA 0.126 4.254 4.120 0.014 0.000 0.260 187 V C 0.543 176.639 176.094 0.002 0.000 1.018 187 V CA 0.508 62.757 62.300 -0.085 0.000 1.120 187 V CB -0.667 31.062 31.823 -0.156 0.000 1.081 187 V HN 0.176 nan 8.190 nan 0.000 0.474 188 K N 4.321 124.729 120.400 0.013 0.000 2.482 188 K HA 0.587 4.916 4.320 0.014 0.000 0.257 188 K C -2.746 173.889 176.600 0.058 0.000 0.969 188 K CA -2.079 54.229 56.287 0.036 0.000 0.842 188 K CB 1.931 34.443 32.500 0.020 0.000 1.359 188 K HN -0.006 nan 8.250 nan 0.000 0.441 189 P HA -0.205 nan 4.420 nan 0.000 0.218 189 P C 0.356 177.733 177.300 0.128 0.000 1.146 189 P CA 1.461 64.699 63.100 0.230 0.000 0.820 189 P CB 0.175 32.085 31.700 0.350 0.000 0.778 190 E N -1.252 118.982 120.200 0.056 0.000 2.274 190 E HA -0.073 4.286 4.350 0.014 0.000 0.194 190 E C 1.096 177.726 176.600 0.050 0.000 0.996 190 E CA 0.814 57.240 56.400 0.044 0.000 0.840 190 E CB -0.699 29.013 29.700 0.020 0.000 0.772 190 E HN 0.444 nan 8.360 nan 0.000 0.491 191 N N -0.407 118.318 118.700 0.041 0.000 2.270 191 N HA 0.144 4.892 4.740 0.014 0.000 0.198 191 N C -0.673 174.824 175.510 -0.022 0.000 1.117 191 N CA -0.065 53.003 53.050 0.029 0.000 0.845 191 N CB 0.569 39.081 38.487 0.042 0.000 0.980 191 N HN -0.007 nan 8.380 nan 0.000 0.486 192 L N 2.130 123.336 121.223 -0.029 0.000 2.324 192 L HA 0.483 4.831 4.340 0.014 0.000 0.274 192 L C -1.017 175.785 176.870 -0.114 0.000 1.012 192 L CA -0.406 54.375 54.840 -0.098 0.000 0.859 192 L CB 1.043 43.031 42.059 -0.119 0.000 1.224 192 L HN -0.074 nan 8.230 nan 0.000 0.429 193 L N 2.406 123.556 121.223 -0.122 0.000 2.362 193 L HA 0.520 4.869 4.340 0.014 0.000 0.271 193 L C -0.764 176.021 176.870 -0.142 0.000 1.002 193 L CA -0.825 53.965 54.840 -0.083 0.000 0.818 193 L CB 1.910 43.971 42.059 0.003 0.000 1.298 193 L HN 0.318 nan 8.230 nan 0.000 0.420 194 Y N 0.118 120.418 120.300 -0.000 0.000 2.304 194 Y HA 0.045 4.604 4.550 0.015 0.000 0.327 194 Y C 1.777 177.679 175.900 0.004 0.000 1.209 194 Y CA 0.062 58.161 58.100 -0.002 0.000 1.299 194 Y CB 1.548 40.001 38.460 -0.012 0.000 1.249 194 Y HN 0.728 nan 8.280 nan 0.000 0.519 195 T N -3.019 111.641 114.554 0.175 0.000 2.857 195 T HA -0.103 4.256 4.350 0.014 0.000 0.266 195 T C 1.372 176.115 174.700 0.071 0.000 1.048 195 T CA 1.684 63.839 62.100 0.092 0.000 1.139 195 T CB -0.178 68.730 68.868 0.066 0.000 0.874 195 T HN 0.531 nan 8.240 nan 0.000 0.455 196 S N 0.103 115.851 115.700 0.079 0.000 2.731 196 S HA 0.478 4.956 4.470 0.014 0.000 0.244 196 S C 1.768 176.378 174.600 0.017 0.000 1.084 196 S CA 0.847 59.067 58.200 0.032 0.000 0.877 196 S CB 0.561 63.772 63.200 0.017 0.000 0.798 196 S HN 0.860 nan 8.310 nan 0.000 0.496 197 K N -0.256 120.147 120.400 0.005 0.000 3.143 197 K HA -0.132 4.196 4.320 0.014 0.000 0.344 197 K C 0.772 177.333 176.600 -0.065 0.000 0.677 197 K CA 1.669 57.939 56.287 -0.028 0.000 1.502 197 K CB -2.624 29.871 32.500 -0.008 0.000 1.096 197 K HN 0.793 nan 8.250 nan 0.000 0.511 198 R N 2.102 122.573 120.500 -0.049 0.000 2.919 198 R HA 0.573 4.921 4.340 0.014 0.000 0.284 198 R C -0.432 175.810 176.300 -0.097 0.000 1.104 198 R CA 0.211 56.277 56.100 -0.057 0.000 1.207 198 R CB -1.322 28.957 30.300 -0.034 0.000 1.162 198 R HN 0.756 nan 8.270 nan 0.000 0.561 199 P HA 0.038 nan 4.420 nan 0.000 0.335 199 P C 0.650 177.907 177.300 -0.072 0.000 1.379 199 P CA 0.576 63.615 63.100 -0.102 0.000 0.794 199 P CB -0.291 31.368 31.700 -0.070 0.000 1.849 200 N N -2.564 116.110 118.700 -0.044 0.000 2.604 200 N HA -0.195 4.554 4.740 0.014 0.000 0.246 200 N C 0.526 176.044 175.510 0.013 0.000 1.190 200 N CA 1.234 54.276 53.050 -0.012 0.000 0.738 200 N CB -2.147 36.333 38.487 -0.012 0.000 1.125 200 N HN 0.862 nan 8.380 nan 0.000 0.561 201 A N -0.714 122.119 122.820 0.021 0.000 2.293 201 A HA 0.806 5.134 4.320 0.014 0.000 0.302 201 A C 0.488 178.186 177.584 0.190 0.000 1.119 201 A CA -0.236 51.854 52.037 0.089 0.000 0.823 201 A CB 0.753 19.812 19.000 0.099 0.000 1.097 201 A HN 1.224 nan 8.150 nan 0.000 0.491 202 I N 2.286 122.959 120.570 0.173 0.000 2.392 202 I HA 0.427 4.606 4.170 0.014 0.000 0.295 202 I C -0.766 175.437 176.117 0.143 0.000 0.985 202 I CA -0.966 60.439 61.300 0.174 0.000 1.221 202 I CB 1.260 39.335 38.000 0.124 0.000 1.366 202 I HN 0.682 nan 8.210 nan 0.000 0.467 203 L N 8.707 129.939 121.223 0.016 0.000 2.380 203 L HA 0.423 4.772 4.340 0.014 0.000 0.273 203 L C -0.932 175.883 176.870 -0.091 0.000 1.138 203 L CA 0.414 55.089 54.840 -0.274 0.000 0.832 203 L CB 0.379 42.102 42.059 -0.561 0.000 1.124 203 L HN 0.578 nan 8.230 nan 0.000 0.454 204 K N 5.320 125.664 120.400 -0.094 0.000 2.482 204 K HA 0.578 4.906 4.320 0.014 0.000 0.257 204 K C -1.521 175.053 176.600 -0.043 0.000 0.969 204 K CA -0.898 55.381 56.287 -0.013 0.000 0.842 204 K CB 2.453 34.974 32.500 0.035 0.000 1.359 204 K HN 0.708 nan 8.250 nan 0.000 0.441 205 L N -1.548 119.663 121.223 -0.018 0.000 2.329 205 L HA 0.680 5.028 4.340 0.014 0.000 0.279 205 L C 0.007 176.914 176.870 0.061 0.000 1.014 205 L CA -0.428 54.383 54.840 -0.049 0.000 0.814 205 L CB 1.865 43.803 42.059 -0.201 0.000 1.257 205 L HN 0.593 nan 8.230 nan 0.000 0.424 206 T N -0.248 114.369 114.554 0.105 0.000 2.708 206 T HA 0.372 4.730 4.350 0.014 0.000 0.256 206 T C -0.555 174.310 174.700 0.275 0.000 0.946 206 T CA 0.260 62.504 62.100 0.241 0.000 1.039 206 T CB 0.795 69.811 68.868 0.246 0.000 1.557 206 T HN 1.027 nan 8.240 nan 0.000 0.576 207 D N -0.114 120.494 120.400 0.346 0.000 3.241 207 D HA -0.142 4.507 4.640 0.014 0.000 0.248 207 D C -0.631 175.739 176.300 0.115 0.000 1.093 207 D CA 0.239 54.394 54.000 0.259 0.000 0.940 207 D CB -1.538 39.384 40.800 0.203 0.000 0.980 207 D HN 0.389 nan 8.370 nan 0.000 0.421 208 F N 0.152 120.106 119.950 0.006 0.000 2.663 208 F HA 0.357 4.891 4.527 0.012 0.000 0.299 208 F C 2.301 178.025 175.800 -0.127 0.000 1.143 208 F CA 0.331 58.261 58.000 -0.118 0.000 1.387 208 F CB 0.396 39.388 39.000 -0.013 0.000 1.019 208 F HN 0.340 nan 8.300 nan 0.000 0.523 209 G N -0.333 108.425 108.800 -0.070 0.000 2.462 209 G HA2 -0.255 3.713 3.960 0.014 0.000 0.220 209 G HA3 -0.255 3.713 3.960 0.014 0.000 0.220 209 G C 1.095 175.662 174.900 -0.556 0.000 1.121 209 G CA 0.708 45.606 45.100 -0.337 0.000 0.758 209 G HN 0.379 nan 8.290 nan 0.000 0.559 210 F N 1.023 120.907 119.950 -0.110 0.000 2.654 210 F HA 0.602 5.136 4.527 0.011 0.000 0.303 210 F C 1.391 177.119 175.800 -0.121 0.000 1.099 210 F CA -0.980 56.962 58.000 -0.096 0.000 1.270 210 F CB 0.206 39.150 39.000 -0.093 0.000 1.024 210 F HN 0.133 nan 8.300 nan 0.000 0.548 211 A N 2.052 124.848 122.820 -0.040 0.000 2.445 211 A HA 0.503 4.831 4.320 0.014 0.000 0.242 211 A C 0.290 177.918 177.584 0.073 0.000 1.075 211 A CA -0.105 51.921 52.037 -0.018 0.000 0.777 211 A CB 0.282 19.309 19.000 0.045 0.000 1.013 211 A HN 0.414 nan 8.150 nan 0.000 0.493 212 K N 2.072 122.519 120.400 0.079 0.000 2.546 212 K HA 0.350 4.678 4.320 0.014 0.000 0.264 212 K C -1.104 175.535 176.600 0.065 0.000 0.937 212 K CA -0.602 55.730 56.287 0.075 0.000 0.833 212 K CB 1.325 33.869 32.500 0.073 0.000 1.378 212 K HN 0.669 nan 8.250 nan 0.000 0.432 213 E N 1.583 121.816 120.200 0.055 0.000 2.384 213 E HA 0.080 4.438 4.350 0.014 0.000 0.266 213 E C -0.174 176.433 176.600 0.011 0.000 1.012 213 E CA 0.576 56.998 56.400 0.037 0.000 0.901 213 E CB 0.902 30.621 29.700 0.032 0.000 0.967 213 E HN 0.768 nan 8.360 nan 0.000 0.435 214 T N 2.028 116.578 114.554 -0.008 0.000 3.368 214 T HA 0.476 4.834 4.350 0.014 0.000 0.321 214 T C 0.352 175.035 174.700 -0.027 0.000 1.830 214 T CA 0.241 62.321 62.100 -0.034 0.000 1.494 214 T CB 0.046 68.863 68.868 -0.085 0.000 1.045 214 T HN 0.562 nan 8.240 nan 0.000 0.729 215 T N -0.485 114.059 114.554 -0.018 0.000 1.930 215 T HA 0.870 5.228 4.350 0.014 0.000 0.170 215 T C 1.149 175.837 174.700 -0.020 0.000 0.695 215 T CA 0.665 62.756 62.100 -0.015 0.000 1.111 215 T CB -0.458 68.406 68.868 -0.006 0.000 2.969 215 T HN 0.740 nan 8.240 nan 0.000 0.407 237 P HA -0.173 nan 4.420 nan 0.000 0.218 237 P C 1.754 179.118 177.300 0.108 0.000 1.165 237 P CA 2.738 65.883 63.100 0.075 0.000 0.922 237 P CB -0.057 31.628 31.700 -0.024 0.000 0.794 238 E N 0.390 120.613 120.200 0.038 0.000 2.037 238 E HA -0.201 4.157 4.350 0.014 0.000 0.214 238 E C 2.392 179.004 176.600 0.020 0.000 1.041 238 E CA 2.596 59.004 56.400 0.012 0.000 0.872 238 E CB -1.503 28.191 29.700 -0.010 0.000 0.785 238 E HN 0.477 nan 8.360 nan 0.000 0.476 239 K N 0.670 121.091 120.400 0.034 0.000 2.089 239 K HA -0.276 4.052 4.320 0.014 0.000 0.210 239 K C 2.147 178.772 176.600 0.042 0.000 1.048 239 K CA 2.104 58.410 56.287 0.032 0.000 0.926 239 K CB -1.712 30.818 32.500 0.051 0.000 0.714 239 K HN 0.401 nan 8.250 nan 0.000 0.448 240 Y N 1.667 121.962 120.300 -0.008 0.000 2.097 240 Y HA -0.254 4.305 4.550 0.015 0.000 0.282 240 Y C 2.377 178.271 175.900 -0.010 0.000 1.152 240 Y CA 2.153 60.252 58.100 -0.003 0.000 1.136 240 Y CB -0.011 38.454 38.460 0.009 0.000 0.975 240 Y HN 0.438 nan 8.280 nan 0.000 0.498 241 D N 0.026 120.469 120.400 0.073 0.000 2.104 241 D HA -0.186 4.463 4.640 0.014 0.000 0.194 241 D C 2.042 178.286 176.300 -0.093 0.000 0.994 241 D CA 1.531 55.528 54.000 -0.006 0.000 0.830 241 D CB -0.206 40.617 40.800 0.040 0.000 0.959 241 D HN 0.387 nan 8.370 nan 0.000 0.452 242 K N 0.323 120.646 120.400 -0.128 0.000 2.147 242 K HA -0.028 4.301 4.320 0.014 0.000 0.205 242 K C 2.218 178.810 176.600 -0.014 0.000 1.049 242 K CA 0.651 56.845 56.287 -0.155 0.000 0.936 242 K CB 0.016 32.355 32.500 -0.269 0.000 0.722 242 K HN -0.075 nan 8.250 nan 0.000 0.446 243 S N 0.306 115.948 115.700 -0.096 0.000 2.447 243 S HA -0.106 4.373 4.470 0.014 0.000 0.233 243 S C 1.889 176.415 174.600 -0.124 0.000 1.006 243 S CA 0.753 58.891 58.200 -0.103 0.000 0.957 243 S CB -0.146 62.953 63.200 -0.167 0.000 0.773 243 S HN 0.397 nan 8.310 nan 0.000 0.507 244 C N 1.046 120.218 119.300 -0.213 0.000 2.464 244 C HA 0.055 4.524 4.460 0.014 0.000 0.278 244 C C 2.261 177.245 174.990 -0.009 0.000 1.375 244 C CA -0.180 58.714 59.018 -0.208 0.000 1.761 244 C CB -0.949 26.567 27.740 -0.374 0.000 1.944 244 C HN 0.583 nan 8.230 nan 0.000 0.509 245 D N 0.108 120.530 120.400 0.036 0.000 2.249 245 D HA -0.007 4.641 4.640 0.014 0.000 0.205 245 D C 1.973 178.306 176.300 0.054 0.000 0.962 245 D CA 0.815 54.867 54.000 0.087 0.000 0.860 245 D CB 0.035 40.943 40.800 0.180 0.000 0.955 245 D HN 0.318 nan 8.370 nan 0.000 0.505 246 M N -0.735 118.902 119.600 0.061 0.000 2.349 246 M HA -0.003 4.485 4.480 0.014 0.000 0.266 246 M C 1.555 177.883 176.300 0.047 0.000 1.076 246 M CA 0.758 56.062 55.300 0.005 0.000 1.126 246 M CB -0.315 32.302 32.600 0.028 0.000 1.392 246 M HN 0.151 nan 8.290 nan 0.000 0.440 247 W N -0.347 120.899 121.300 -0.090 0.000 2.381 247 W HA -0.146 4.524 4.660 0.017 0.000 0.301 247 W C 2.212 178.684 176.519 -0.079 0.000 1.205 247 W CA 1.752 59.047 57.345 -0.083 0.000 1.285 247 W CB -0.323 29.079 29.460 -0.097 0.000 1.133 247 W HN 0.072 nan 8.180 nan 0.000 0.521 248 S N 1.059 116.915 115.700 0.260 0.000 2.374 248 S HA -0.253 4.225 4.470 0.014 0.000 0.227 248 S C 1.810 176.348 174.600 -0.103 0.000 1.037 248 S CA 1.868 60.110 58.200 0.069 0.000 1.024 248 S CB -0.762 62.500 63.200 0.103 0.000 0.861 248 S HN 0.307 nan 8.310 nan 0.000 0.456 249 L N 0.839 121.997 121.223 -0.108 0.000 2.141 249 L HA -0.017 4.331 4.340 0.014 0.000 0.209 249 L C 2.759 179.576 176.870 -0.088 0.000 1.094 249 L CA 1.024 55.794 54.840 -0.118 0.000 0.763 249 L CB -1.274 40.644 42.059 -0.236 0.000 0.908 249 L HN 0.396 nan 8.230 nan 0.000 0.437 250 G N 0.316 109.025 108.800 -0.152 0.000 2.480 250 G HA2 -0.224 3.744 3.960 0.014 0.000 0.216 250 G HA3 -0.224 3.744 3.960 0.014 0.000 0.216 250 G C 1.590 176.361 174.900 -0.214 0.000 1.200 250 G CA 1.062 46.063 45.100 -0.165 0.000 0.782 250 G HN 0.166 nan 8.290 nan 0.000 0.554 251 V N 1.120 120.768 119.914 -0.442 0.000 2.380 251 V HA -0.197 3.932 4.120 0.014 0.000 0.251 251 V C 2.792 178.796 176.094 -0.149 0.000 1.063 251 V CA 1.796 63.827 62.300 -0.447 0.000 1.055 251 V CB -0.393 30.958 31.823 -0.788 0.000 0.657 251 V HN 0.402 nan 8.190 nan 0.000 0.455 252 I N -1.081 119.460 120.570 -0.049 0.000 2.353 252 I HA -0.235 3.943 4.170 0.014 0.000 0.248 252 I C 2.397 178.635 176.117 0.200 0.000 1.119 252 I CA 1.515 62.896 61.300 0.136 0.000 1.417 252 I CB -0.301 37.804 38.000 0.175 0.000 1.078 252 I HN 0.284 nan 8.210 nan 0.000 0.421 253 M N 0.018 119.696 119.600 0.130 0.000 2.065 253 M HA -0.312 4.176 4.480 0.014 0.000 0.259 253 M C 2.474 178.859 176.300 0.141 0.000 1.071 253 M CA 2.110 57.502 55.300 0.153 0.000 1.109 253 M CB -0.403 32.254 32.600 0.095 0.000 1.313 253 M HN 0.234 nan 8.290 nan 0.000 0.408 254 Y N 0.843 121.123 120.300 -0.033 0.000 2.128 254 Y HA -0.233 4.325 4.550 0.014 0.000 0.284 254 Y C 1.854 177.759 175.900 0.009 0.000 1.154 254 Y CA 2.190 60.265 58.100 -0.041 0.000 1.149 254 Y CB -0.470 37.923 38.460 -0.111 0.000 0.976 254 Y HN 0.292 nan 8.280 nan 0.000 0.505 255 I N -0.411 120.315 120.570 0.261 0.000 2.264 255 I HA -0.360 3.819 4.170 0.014 0.000 0.248 255 I C 2.473 178.669 176.117 0.132 0.000 1.111 255 I CA 1.208 62.584 61.300 0.127 0.000 1.382 255 I CB -0.539 37.441 38.000 -0.033 0.000 1.060 255 I HN 0.288 nan 8.210 nan 0.000 0.418 256 L N 0.181 121.574 121.223 0.284 0.000 1.971 256 L HA -0.280 4.068 4.340 0.014 0.000 0.215 256 L C 2.521 179.581 176.870 0.315 0.000 1.072 256 L CA 1.854 56.936 54.840 0.403 0.000 0.758 256 L CB -0.529 41.782 42.059 0.421 0.000 0.889 256 L HN 0.268 nan 8.230 nan 0.000 0.433 257 L N -1.487 119.830 121.223 0.156 0.000 1.982 257 L HA -0.180 4.168 4.340 0.014 0.000 0.206 257 L C 2.776 179.647 176.870 0.002 0.000 1.078 257 L CA 1.186 56.061 54.840 0.058 0.000 0.749 257 L CB -0.933 41.090 42.059 -0.061 0.000 0.894 257 L HN 0.328 nan 8.230 nan 0.000 0.436 258 C N 0.203 119.404 119.300 -0.165 0.000 2.385 258 C HA -0.112 4.356 4.460 0.014 0.000 0.275 258 C C 2.156 177.205 174.990 0.098 0.000 1.207 258 C CA 0.909 59.866 59.018 -0.102 0.000 1.760 258 C CB -1.678 25.698 27.740 -0.607 0.000 2.051 258 C HN 0.929 nan 8.230 nan 0.000 0.467 259 G N -1.980 106.828 108.800 0.015 0.000 2.258 259 G HA2 -0.222 3.747 3.960 0.014 0.000 0.233 259 G HA3 -0.222 3.747 3.960 0.014 0.000 0.233 259 G C -0.128 174.564 174.900 -0.347 0.000 1.006 259 G CA 0.305 45.303 45.100 -0.170 0.000 0.620 259 G HN 0.536 nan 8.290 nan 0.000 0.511 260 Y N 1.960 122.290 120.300 0.050 0.000 2.468 260 Y HA 0.603 5.161 4.550 0.014 0.000 0.342 260 Y C -1.992 173.985 175.900 0.129 0.000 1.021 260 Y CA -2.316 55.869 58.100 0.141 0.000 1.079 260 Y CB 2.020 40.693 38.460 0.355 0.000 1.226 260 Y HN -0.052 nan 8.280 nan 0.000 0.460 261 P HA 0.070 nan 4.420 nan 0.000 0.271 261 P C -2.730 174.019 177.300 -0.918 0.000 1.216 261 P CA -1.456 61.358 63.100 -0.476 0.000 0.776 261 P CB 0.552 31.822 31.700 -0.718 0.000 0.881 262 P HA 0.171 nan 4.420 nan 0.000 0.279 262 P C -0.514 176.296 177.300 -0.817 0.000 1.239 262 P CA 0.485 62.646 63.100 -1.564 0.000 0.789 262 P CB 0.305 31.238 31.700 -1.278 0.000 0.933 263 F N 0.277 119.678 119.950 -0.915 0.000 4.610 263 F HA 0.167 4.703 4.527 0.014 0.000 0.333 263 F C 0.545 176.014 175.800 -0.553 0.000 1.012 263 F CA -0.768 56.878 58.000 -0.590 0.000 0.847 263 F CB -1.335 37.456 39.000 -0.348 0.000 2.046 263 F HN 0.246 nan 8.300 nan 0.000 0.454 264 Y N -0.475 119.813 120.300 -0.021 0.000 2.745 264 Y HA -0.213 4.346 4.550 0.014 0.000 0.477 264 Y C 1.405 177.269 175.900 -0.059 0.000 1.099 264 Y CA 1.358 59.358 58.100 -0.166 0.000 2.900 264 Y CB -2.535 35.823 38.460 -0.171 0.000 1.080 264 Y HN 1.106 nan 8.280 nan 0.000 0.599 265 S N 0.014 115.803 115.700 0.150 0.000 3.654 265 S HA -0.122 4.356 4.470 0.014 0.000 0.640 265 S C 0.753 175.376 174.600 0.038 0.000 2.223 265 S CA 1.394 59.645 58.200 0.085 0.000 2.391 265 S CB -0.933 62.300 63.200 0.055 0.000 0.328 265 S HN 1.286 nan 8.310 nan 0.000 1.790 266 N N -1.058 117.634 118.700 -0.013 0.000 2.719 266 N HA -0.155 4.594 4.740 0.014 0.000 0.181 266 N C 0.232 175.625 175.510 -0.194 0.000 1.588 266 N CA 1.610 54.587 53.050 -0.122 0.000 2.634 266 N CB -1.364 37.018 38.487 -0.176 0.000 1.107 266 N HN 0.735 nan 8.380 nan 0.000 0.736 267 H N -0.083 119.003 119.070 0.027 0.000 2.827 267 H HA 0.456 5.021 4.556 0.014 0.000 0.269 267 H C 1.217 176.568 175.328 0.038 0.000 1.031 267 H CA 1.336 57.400 56.048 0.027 0.000 1.202 267 H CB 0.638 30.413 29.762 0.023 0.000 1.511 267 H HN 0.559 nan 8.280 nan 0.000 0.517 268 G N 1.032 109.915 108.800 0.138 0.000 2.167 268 G HA2 -0.158 3.810 3.960 0.014 0.000 0.194 268 G HA3 -0.158 3.810 3.960 0.014 0.000 0.194 268 G C -0.110 174.841 174.900 0.085 0.000 1.027 268 G CA 0.078 45.238 45.100 0.099 0.000 0.717 268 G HN 0.366 nan 8.290 nan 0.000 0.501 269 L N -2.546 118.734 121.223 0.096 0.000 3.946 269 L HA 0.312 4.661 4.340 0.014 0.000 0.537 269 L C 0.955 177.896 176.870 0.119 0.000 1.093 269 L CA 0.662 55.535 54.840 0.055 0.000 1.152 269 L CB -0.895 41.182 42.059 0.031 0.000 2.009 269 L HN 2.290 nan 8.230 nan 0.000 0.977 270 A N 3.045 125.952 122.820 0.146 0.000 3.413 270 A HA -0.239 4.090 4.320 0.014 0.000 0.268 270 A C 0.155 177.991 177.584 0.419 0.000 1.128 270 A CA 1.655 53.915 52.037 0.373 0.000 1.062 270 A CB -1.581 17.624 19.000 0.342 0.000 1.121 270 A HN 0.702 nan 8.150 nan 0.000 0.895 271 I N 2.375 123.124 120.570 0.298 0.000 2.294 271 I HA 0.308 4.486 4.170 0.014 0.000 0.295 271 I C 0.999 177.209 176.117 0.156 0.000 1.098 271 I CA -0.506 60.906 61.300 0.186 0.000 1.277 271 I CB -0.136 37.955 38.000 0.151 0.000 1.434 271 I HN 0.304 nan 8.210 nan 0.000 0.498 272 S N 8.099 123.800 115.700 0.001 0.000 2.569 272 S HA 0.258 4.736 4.470 0.014 0.000 0.274 272 S C -2.050 172.552 174.600 0.004 0.000 1.353 272 S CA -0.695 57.404 58.200 -0.169 0.000 1.023 272 S CB -0.438 62.621 63.200 -0.236 0.000 0.876 272 S HN 0.422 nan 8.310 nan 0.000 0.540 273 P HA 0.273 nan 4.420 nan 0.000 0.272 273 P C 0.578 177.889 177.300 0.018 0.000 1.240 273 P CA -0.304 62.811 63.100 0.025 0.000 0.791 273 P CB 0.087 31.749 31.700 -0.063 0.000 0.978 274 G N 0.352 109.183 108.800 0.052 0.000 2.516 274 G HA2 0.339 4.307 3.960 0.014 0.000 0.276 274 G HA3 0.339 4.307 3.960 0.014 0.000 0.276 274 G C 0.055 174.945 174.900 -0.017 0.000 1.390 274 G CA -0.690 44.416 45.100 0.011 0.000 1.050 274 G HN 0.368 nan 8.290 nan 0.000 0.519 275 M N -1.164 118.424 119.600 -0.020 0.000 2.114 275 M HA 0.279 4.767 4.480 0.014 0.000 0.293 275 M C 1.154 177.442 176.300 -0.020 0.000 1.201 275 M CA 0.403 55.687 55.300 -0.026 0.000 1.107 275 M CB 0.877 33.463 32.600 -0.024 0.000 1.405 275 M HN 0.832 nan 8.290 nan 0.000 0.486 276 K N -1.693 118.694 120.400 -0.021 0.000 7.539 276 K HA -0.223 4.105 4.320 0.014 0.000 0.483 276 K C 1.409 177.995 176.600 -0.023 0.000 0.357 276 K CA 1.822 58.099 56.287 -0.018 0.000 1.966 276 K CB -1.717 30.776 32.500 -0.012 0.000 0.628 276 K HN 0.788 nan 8.250 nan 0.000 0.851 277 T N 1.006 115.545 114.554 -0.024 0.000 2.622 277 T HA -0.157 4.201 4.350 0.014 0.000 0.266 277 T C 1.739 176.411 174.700 -0.045 0.000 1.047 277 T CA 2.008 64.088 62.100 -0.034 0.000 1.159 277 T CB -0.234 68.612 68.868 -0.036 0.000 0.863 277 T HN 0.251 nan 8.240 nan 0.000 0.422 278 R N 0.321 120.790 120.500 -0.052 0.000 2.096 278 R HA -0.028 4.320 4.340 0.014 0.000 0.240 278 R C 2.429 178.701 176.300 -0.047 0.000 1.139 278 R CA 1.500 57.563 56.100 -0.062 0.000 0.952 278 R CB -0.512 29.746 30.300 -0.070 0.000 0.854 278 R HN 0.437 nan 8.270 nan 0.000 0.436 279 I N -0.444 120.105 120.570 -0.035 0.000 2.315 279 I HA -0.237 3.941 4.170 0.014 0.000 0.248 279 I C 3.029 179.132 176.117 -0.024 0.000 1.117 279 I CA 1.459 62.743 61.300 -0.028 0.000 1.404 279 I CB -0.395 37.591 38.000 -0.023 0.000 1.071 279 I HN 0.258 nan 8.210 nan 0.000 0.419 280 R N 0.453 120.938 120.500 -0.024 0.000 2.075 280 R HA -0.016 4.333 4.340 0.014 0.000 0.226 280 R C 1.867 178.152 176.300 -0.024 0.000 1.114 280 R CA 1.224 57.311 56.100 -0.022 0.000 0.972 280 R CB -0.962 29.326 30.300 -0.021 0.000 0.869 280 R HN 0.164 nan 8.270 nan 0.000 0.437 281 M N -0.422 119.159 119.600 -0.031 0.000 2.506 281 M HA 0.226 4.714 4.480 0.014 0.000 0.260 281 M C 1.149 177.429 176.300 -0.034 0.000 1.104 281 M CA 0.646 55.926 55.300 -0.034 0.000 1.112 281 M CB -0.557 32.016 32.600 -0.045 0.000 1.401 281 M HN 0.671 nan 8.290 nan 0.000 0.473 282 G N -0.345 108.434 108.800 -0.036 0.000 2.795 282 G HA2 0.004 3.972 3.960 0.014 0.000 0.664 282 G HA3 0.004 3.972 3.960 0.014 0.000 0.664 282 G C -0.188 174.682 174.900 -0.050 0.000 1.381 282 G CA 0.704 45.783 45.100 -0.035 0.000 0.853 282 G HN 0.772 nan 8.290 nan 0.000 0.545 283 Q N -3.122 116.651 119.800 -0.046 0.000 1.222 283 Q HA 0.728 5.076 4.340 0.014 0.000 0.120 283 Q C 1.021 176.997 176.000 -0.040 0.000 0.680 283 Q CA 1.924 57.691 55.803 -0.060 0.000 0.588 283 Q CB -0.671 28.012 28.738 -0.092 0.000 1.038 283 Q HN 3.153 nan 8.270 nan 0.000 0.316 289 P HA 0.583 nan 4.420 nan 0.000 0.244 289 P C 0.331 177.328 177.300 -0.505 0.000 1.723 289 P CA 1.177 63.918 63.100 -0.598 0.000 1.110 289 P CB -1.185 30.239 31.700 -0.460 0.000 1.972 290 E N -0.305 119.703 120.200 -0.319 0.000 1.774 290 E HA 0.331 4.690 4.350 0.014 0.000 0.265 290 E C 0.960 177.538 176.600 -0.038 0.000 1.207 290 E CA 0.141 56.463 56.400 -0.130 0.000 1.054 290 E CB -1.327 28.349 29.700 -0.041 0.000 1.074 290 E HN 0.844 nan 8.360 nan 0.000 0.433 291 W N 1.103 122.406 121.300 0.005 0.000 3.434 291 W HA 0.527 5.195 4.660 0.014 0.000 0.297 291 W C 1.151 177.751 176.519 0.135 0.000 1.295 291 W CA -0.082 57.383 57.345 0.200 0.000 1.731 291 W CB -1.195 28.520 29.460 0.425 0.000 1.070 291 W HN 0.981 nan 8.180 nan 0.000 0.726 292 S N 0.865 116.628 115.700 0.105 0.000 4.237 292 S HA -0.180 4.299 4.470 0.014 0.000 0.446 292 S C 0.192 174.821 174.600 0.048 0.000 0.818 292 S CA 1.429 59.676 58.200 0.078 0.000 1.265 292 S CB -0.722 62.545 63.200 0.111 0.000 2.027 292 S HN 0.900 nan 8.310 nan 0.000 0.438 293 E N 3.408 123.640 120.200 0.052 0.000 3.269 293 E HA 0.418 4.777 4.350 0.014 0.000 0.221 293 E C -0.175 176.439 176.600 0.024 0.000 1.113 293 E CA -0.193 56.235 56.400 0.047 0.000 1.385 293 E CB 0.398 30.161 29.700 0.105 0.000 1.345 293 E HN 0.619 nan 8.360 nan 0.000 0.435 294 V N 0.031 119.952 119.914 0.011 0.000 2.361 294 V HA 0.420 4.548 4.120 0.014 0.000 0.252 294 V C 0.304 176.393 176.094 -0.008 0.000 0.986 294 V CA -0.064 62.237 62.300 0.003 0.000 1.033 294 V CB 0.277 32.104 31.823 0.007 0.000 1.282 294 V HN 0.283 nan 8.190 nan 0.000 0.514 295 S N -0.127 115.559 115.700 -0.024 0.000 2.663 295 S HA 0.725 5.203 4.470 0.014 0.000 0.243 295 S C 0.490 175.059 174.600 -0.053 0.000 1.009 295 S CA 0.632 58.807 58.200 -0.042 0.000 0.988 295 S CB 0.068 63.225 63.200 -0.072 0.000 0.896 295 S HN 2.027 nan 8.310 nan 0.000 0.502 296 E N -1.106 119.070 120.200 -0.039 0.000 6.541 296 E HA 0.288 4.646 4.350 0.014 0.000 0.539 296 E C 0.147 176.718 176.600 -0.048 0.000 0.843 296 E CA 0.352 56.732 56.400 -0.033 0.000 2.790 296 E CB -1.892 27.795 29.700 -0.023 0.000 0.829 296 E HN 0.777 nan 8.360 nan 0.000 0.262 297 E N -0.069 120.116 120.200 -0.025 0.000 2.230 297 E HA 0.437 4.795 4.350 0.014 0.000 0.192 297 E C 2.747 179.331 176.600 -0.028 0.000 0.987 297 E CA 2.520 58.906 56.400 -0.023 0.000 0.841 297 E CB -0.698 29.000 29.700 -0.004 0.000 0.783 297 E HN 2.208 nan 8.360 nan 0.000 0.481 298 V N 1.501 121.409 119.914 -0.010 0.000 2.214 298 V HA -0.139 3.989 4.120 0.014 0.000 0.244 298 V C 2.823 178.813 176.094 -0.172 0.000 1.045 298 V CA 4.509 66.825 62.300 0.027 0.000 0.993 298 V CB -1.655 30.249 31.823 0.135 0.000 0.633 298 V HN 0.624 nan 8.190 nan 0.000 0.449 299 K N -0.993 119.192 120.400 -0.358 0.000 2.107 299 K HA -0.212 4.117 4.320 0.014 0.000 0.211 299 K C 2.383 178.796 176.600 -0.312 0.000 1.049 299 K CA 4.747 60.704 56.287 -0.550 0.000 0.927 299 K CB -1.632 30.526 32.500 -0.571 0.000 0.714 299 K HN 1.360 nan 8.250 nan 0.000 0.452 300 M N 0.495 119.992 119.600 -0.172 0.000 2.062 300 M HA 0.198 4.686 4.480 0.014 0.000 0.259 300 M C 2.533 178.782 176.300 -0.085 0.000 1.076 300 M CA 1.768 57.009 55.300 -0.098 0.000 1.122 300 M CB -1.185 31.388 32.600 -0.045 0.000 1.312 300 M HN 0.330 nan 8.290 nan 0.000 0.412 301 L N 0.248 121.432 121.223 -0.065 0.000 1.963 301 L HA -0.241 4.107 4.340 0.014 0.000 0.220 301 L C 2.666 179.481 176.870 -0.091 0.000 1.076 301 L CA 2.664 57.479 54.840 -0.043 0.000 0.772 301 L CB -1.514 40.547 42.059 0.003 0.000 0.892 301 L HN 0.716 nan 8.230 nan 0.000 0.435 302 I N -0.383 120.067 120.570 -0.200 0.000 2.236 302 I HA -0.434 3.744 4.170 0.014 0.000 0.249 302 I C 2.912 178.935 176.117 -0.155 0.000 1.102 302 I CA 2.070 63.197 61.300 -0.288 0.000 1.365 302 I CB -0.213 37.408 38.000 -0.632 0.000 1.051 302 I HN 0.351 nan 8.210 nan 0.000 0.420 303 R N 0.579 120.991 120.500 -0.145 0.000 2.073 303 R HA -0.161 4.188 4.340 0.014 0.000 0.229 303 R C 1.736 178.008 176.300 -0.047 0.000 1.120 303 R CA 1.819 57.872 56.100 -0.079 0.000 0.967 303 R CB -2.020 28.253 30.300 -0.044 0.000 0.862 303 R HN 0.554 nan 8.270 nan 0.000 0.436 304 N N 0.862 119.539 118.700 -0.038 0.000 2.069 304 N HA -0.103 4.646 4.740 0.014 0.000 0.191 304 N C 1.731 177.240 175.510 -0.002 0.000 1.031 304 N CA 1.556 54.599 53.050 -0.013 0.000 0.852 304 N CB -0.105 38.381 38.487 -0.001 0.000 1.018 304 N HN 0.213 nan 8.380 nan 0.000 0.423 305 L N 0.684 121.906 121.223 -0.000 0.000 2.017 305 L HA -0.095 4.253 4.340 0.014 0.000 0.208 305 L C 2.036 178.928 176.870 0.036 0.000 1.073 305 L CA 1.354 56.209 54.840 0.026 0.000 0.745 305 L CB -1.100 40.980 42.059 0.034 0.000 0.894 305 L HN 0.289 nan 8.230 nan 0.000 0.432 306 L N 0.220 121.459 121.223 0.026 0.000 2.012 306 L HA -0.258 4.090 4.340 0.014 0.000 0.210 306 L C 2.953 179.831 176.870 0.013 0.000 1.073 306 L CA 2.121 56.974 54.840 0.021 0.000 0.748 306 L CB -0.965 41.098 42.059 0.007 0.000 0.891 306 L HN 0.281 nan 8.230 nan 0.000 0.431 307 K N -0.524 119.863 120.400 -0.021 0.000 2.365 307 K HA -0.015 4.313 4.320 0.014 0.000 0.199 307 K C 1.171 177.825 176.600 0.090 0.000 1.045 307 K CA 0.971 57.253 56.287 -0.008 0.000 0.962 307 K CB -1.057 31.398 32.500 -0.073 0.000 0.759 307 K HN 0.233 nan 8.250 nan 0.000 0.469 308 T N 1.242 115.837 114.554 0.068 0.000 2.937 308 T HA 0.360 4.718 4.350 0.014 0.000 0.316 308 T C 0.351 175.104 174.700 0.088 0.000 1.079 308 T CA 0.554 62.697 62.100 0.071 0.000 1.131 308 T CB 0.264 69.164 68.868 0.054 0.000 1.000 308 T HN 0.658 nan 8.240 nan 0.000 0.549 309 E N 3.528 123.773 120.200 0.076 0.000 2.029 309 E HA 0.494 4.852 4.350 0.014 0.000 0.276 309 E C -0.653 175.985 176.600 0.064 0.000 1.163 309 E CA -0.618 55.824 56.400 0.070 0.000 0.909 309 E CB -1.339 28.399 29.700 0.063 0.000 1.046 309 E HN 1.119 nan 8.360 nan 0.000 0.406 310 P HA 0.009 nan 4.420 nan 0.000 0.298 310 P C 1.302 178.641 177.300 0.065 0.000 1.959 310 P CA 2.728 65.861 63.100 0.054 0.000 1.748 310 P CB -0.831 30.949 31.700 0.133 0.000 0.260 311 T N -1.659 112.936 114.554 0.069 0.000 7.685 311 T HA -0.337 4.022 4.350 0.014 0.000 0.362 311 T C 1.020 175.752 174.700 0.053 0.000 1.315 311 T CA 3.206 65.344 62.100 0.063 0.000 2.412 311 T CB -1.773 67.136 68.868 0.068 0.000 2.818 311 T HN 1.060 nan 8.240 nan 0.000 1.239 312 Q N -1.585 118.246 119.800 0.052 0.000 2.081 312 Q HA 0.395 4.743 4.340 0.014 0.000 0.220 312 Q C 1.157 177.188 176.000 0.053 0.000 0.775 312 Q CA 0.260 56.093 55.803 0.050 0.000 0.983 312 Q CB 0.781 29.547 28.738 0.047 0.000 1.188 312 Q HN 0.844 nan 8.270 nan 0.000 0.458 313 R N 1.104 121.636 120.500 0.053 0.000 2.734 313 R HA 0.219 4.567 4.340 0.014 0.000 0.266 313 R C 0.128 176.466 176.300 0.064 0.000 1.044 313 R CA 0.126 56.260 56.100 0.056 0.000 1.128 313 R CB -0.365 29.962 30.300 0.045 0.000 1.010 313 R HN 0.236 nan 8.270 nan 0.000 0.461 314 M N 1.701 121.345 119.600 0.073 0.000 2.232 314 M HA 0.168 4.656 4.480 0.014 0.000 0.321 314 M C 0.578 176.936 176.300 0.097 0.000 1.101 314 M CA 0.788 56.144 55.300 0.094 0.000 1.181 314 M CB 1.022 33.694 32.600 0.120 0.000 1.432 314 M HN 0.961 nan 8.290 nan 0.000 0.457 315 T N -0.156 114.466 114.554 0.115 0.000 2.952 315 T HA 0.307 4.665 4.350 0.014 0.000 0.286 315 T C 0.813 175.593 174.700 0.133 0.000 1.024 315 T CA -1.008 61.162 62.100 0.118 0.000 1.029 315 T CB 1.218 70.152 68.868 0.110 0.000 1.094 315 T HN 0.587 nan 8.240 nan 0.000 0.515 316 I N 1.836 122.469 120.570 0.104 0.000 2.264 316 I HA -0.134 4.045 4.170 0.014 0.000 0.248 316 I C 2.640 178.854 176.117 0.161 0.000 1.111 316 I CA 2.377 63.719 61.300 0.070 0.000 1.382 316 I CB -0.904 37.053 38.000 -0.072 0.000 1.060 316 I HN 1.023 nan 8.210 nan 0.000 0.418 317 T N -1.557 113.080 114.554 0.139 0.000 2.737 317 T HA -0.102 4.256 4.350 0.014 0.000 0.265 317 T C 2.034 176.824 174.700 0.150 0.000 1.038 317 T CA 1.542 63.722 62.100 0.133 0.000 1.144 317 T CB -1.192 67.737 68.868 0.101 0.000 0.866 317 T HN 0.440 nan 8.240 nan 0.000 0.434 318 E N 1.337 121.626 120.200 0.149 0.000 2.065 318 E HA -0.154 4.204 4.350 0.014 0.000 0.201 318 E C 1.759 178.491 176.600 0.220 0.000 1.016 318 E CA 1.760 58.256 56.400 0.160 0.000 0.818 318 E CB -1.440 28.347 29.700 0.145 0.000 0.749 318 E HN 0.720 nan 8.360 nan 0.000 0.453 319 F N 0.251 120.249 119.950 0.080 0.000 2.069 319 F HA -0.181 4.355 4.527 0.015 0.000 0.298 319 F C 2.421 178.288 175.800 0.113 0.000 1.113 319 F CA 2.380 60.430 58.000 0.084 0.000 1.214 319 F CB -0.082 38.942 39.000 0.040 0.000 0.978 319 F HN 0.116 nan 8.300 nan 0.000 0.474 320 M N 0.505 120.317 119.600 0.354 0.000 2.358 320 M HA -0.173 4.316 4.480 0.014 0.000 0.264 320 M C 1.306 177.650 176.300 0.073 0.000 1.064 320 M CA 1.113 56.528 55.300 0.190 0.000 1.093 320 M CB -1.576 31.152 32.600 0.214 0.000 1.401 320 M HN 0.189 nan 8.290 nan 0.000 0.440 321 N N -0.490 118.262 118.700 0.087 0.000 2.461 321 N HA -0.056 4.693 4.740 0.014 0.000 0.188 321 N C 0.335 175.868 175.510 0.039 0.000 1.134 321 N CA 0.274 53.357 53.050 0.056 0.000 0.878 321 N CB -0.271 38.256 38.487 0.067 0.000 0.972 321 N HN 0.364 nan 8.380 nan 0.000 0.456 322 H N 1.055 120.084 119.070 -0.067 0.000 2.610 322 H HA 0.088 4.652 4.556 0.014 0.000 0.336 322 H C -1.433 173.876 175.328 -0.031 0.000 1.087 322 H CA -1.507 54.506 56.048 -0.060 0.000 1.405 322 H CB 1.651 31.342 29.762 -0.119 0.000 1.460 322 H HN -0.062 nan 8.280 nan 0.000 0.538 323 P HA -0.222 nan 4.420 nan 0.000 0.218 323 P C 1.467 178.825 177.300 0.097 0.000 1.154 323 P CA 1.354 64.416 63.100 -0.065 0.000 0.872 323 P CB -0.144 31.477 31.700 -0.132 0.000 0.790 324 W N -0.177 121.180 121.300 0.095 0.000 2.363 324 W HA -0.127 4.541 4.660 0.013 0.000 0.296 324 W C 2.032 178.519 176.519 -0.052 0.000 1.212 324 W CA 1.199 58.565 57.345 0.035 0.000 1.260 324 W CB -0.409 29.094 29.460 0.071 0.000 1.131 324 W HN -0.216 nan 8.180 nan 0.000 0.530 325 I N -0.255 120.349 120.570 0.056 0.000 2.270 325 I HA -0.210 3.969 4.170 0.014 0.000 0.239 325 I C 2.313 178.357 176.117 -0.122 0.000 1.080 325 I CA 1.528 62.750 61.300 -0.130 0.000 1.383 325 I CB -1.422 36.429 38.000 -0.248 0.000 1.097 325 I HN 0.086 nan 8.210 nan 0.000 0.420 326 M N 0.284 119.845 119.600 -0.064 0.000 2.077 326 M HA -0.228 4.261 4.480 0.014 0.000 0.261 326 M C 1.668 177.926 176.300 -0.070 0.000 1.070 326 M CA 1.786 57.057 55.300 -0.050 0.000 1.125 326 M CB -0.103 32.483 32.600 -0.025 0.000 1.339 326 M HN 0.023 nan 8.290 nan 0.000 0.409 327 Q N 1.210 120.965 119.800 -0.075 0.000 2.247 327 Q HA 0.114 4.462 4.340 0.014 0.000 0.234 327 Q C 0.293 176.214 176.000 -0.133 0.000 0.899 327 Q CA -0.121 55.633 55.803 -0.082 0.000 0.951 327 Q CB -0.169 28.533 28.738 -0.059 0.000 1.057 327 Q HN 0.615 nan 8.270 nan 0.000 0.444 328 S N -1.408 114.179 115.700 -0.189 0.000 2.658 328 S HA -0.043 4.435 4.470 0.014 0.000 0.249 328 S C 0.657 175.123 174.600 -0.224 0.000 1.363 328 S CA 0.257 58.277 58.200 -0.299 0.000 0.964 328 S CB 0.423 63.420 63.200 -0.337 0.000 0.973 328 S HN 0.422 nan 8.310 nan 0.000 0.588 329 T N -0.047 114.359 114.554 -0.247 0.000 3.708 329 T HA -0.211 4.148 4.350 0.014 0.000 0.375 329 T C 0.255 174.876 174.700 -0.133 0.000 0.763 329 T CA 1.732 63.729 62.100 -0.172 0.000 1.915 329 T CB -1.950 66.837 68.868 -0.135 0.000 1.783 329 T HN 0.960 nan 8.240 nan 0.000 0.734 330 K N -0.627 119.688 120.400 -0.140 0.000 2.430 330 K HA 0.151 4.479 4.320 0.014 0.000 0.158 330 K C 0.020 176.561 176.600 -0.099 0.000 1.655 330 K CA 0.445 56.673 56.287 -0.099 0.000 1.051 330 K CB 0.064 32.516 32.500 -0.080 0.000 1.547 330 K HN 0.421 nan 8.250 nan 0.000 0.505 331 V N 1.032 120.849 119.914 -0.161 0.000 2.567 331 V HA 0.611 4.739 4.120 0.014 0.000 0.289 331 V C -2.487 173.558 176.094 -0.082 0.000 1.049 331 V CA -1.750 60.472 62.300 -0.131 0.000 0.969 331 V CB 0.650 32.317 31.823 -0.260 0.000 0.995 331 V HN -0.006 nan 8.190 nan 0.000 0.471 332 P HA 0.049 nan 4.420 nan 0.000 0.267 332 P C -0.431 176.836 177.300 -0.056 0.000 1.195 332 P CA 0.359 63.444 63.100 -0.026 0.000 0.773 332 P CB 0.215 31.918 31.700 0.005 0.000 0.837 333 Q N -0.353 119.408 119.800 -0.065 0.000 2.242 333 Q HA 0.096 4.445 4.340 0.014 0.000 0.246 333 Q C -0.150 175.801 176.000 -0.082 0.000 0.883 333 Q CA -0.116 55.634 55.803 -0.089 0.000 0.984 333 Q CB -0.441 28.245 28.738 -0.086 0.000 1.096 333 Q HN 0.477 nan 8.270 nan 0.000 0.452 334 T N 3.082 117.597 114.554 -0.065 0.000 2.891 334 T HA 0.010 4.369 4.350 0.014 0.000 0.296 334 T C -2.164 172.476 174.700 -0.100 0.000 1.025 334 T CA -0.812 61.247 62.100 -0.068 0.000 1.149 334 T CB 0.003 68.839 68.868 -0.053 0.000 1.007 334 T HN 0.154 nan 8.240 nan 0.000 0.528 335 P HA 0.319 nan 4.420 nan 0.000 0.276 335 P C -0.601 176.594 177.300 -0.174 0.000 1.235 335 P CA -0.402 62.633 63.100 -0.108 0.000 0.772 335 P CB 0.636 32.294 31.700 -0.071 0.000 0.871 336 L N 3.133 124.270 121.223 -0.143 0.000 2.331 336 L HA 0.413 4.761 4.340 0.014 0.000 0.268 336 L C 1.898 178.670 176.870 -0.163 0.000 1.015 336 L CA -0.984 53.747 54.840 -0.182 0.000 0.807 336 L CB 0.572 42.633 42.059 0.004 0.000 1.293 336 L HN 0.390 nan 8.230 nan 0.000 0.451 337 H N -0.272 118.842 119.070 0.075 0.000 2.525 337 H HA -0.019 4.545 4.556 0.014 0.000 0.275 337 H C 1.578 176.915 175.328 0.015 0.000 0.984 337 H CA 0.999 57.075 56.048 0.047 0.000 1.264 337 H CB -0.083 29.708 29.762 0.048 0.000 1.432 337 H HN 0.772 nan 8.280 nan 0.000 0.549 338 T N 0.556 115.192 114.554 0.138 0.000 2.515 338 T HA -0.345 4.013 4.350 0.014 0.000 0.246 338 T C 2.218 176.859 174.700 -0.100 0.000 1.268 338 T CA 2.485 64.589 62.100 0.006 0.000 1.136 338 T CB -0.828 68.099 68.868 0.098 0.000 0.847 338 T HN 0.376 nan 8.240 nan 0.000 0.442 339 S N 1.145 116.809 115.700 -0.059 0.000 2.414 339 S HA -0.296 4.182 4.470 0.014 0.000 0.225 339 S C 2.178 176.722 174.600 -0.092 0.000 1.041 339 S CA 2.420 60.562 58.200 -0.098 0.000 1.114 339 S CB -0.559 62.617 63.200 -0.040 0.000 1.064 339 S HN 0.576 nan 8.310 nan 0.000 0.420 340 R N 0.320 120.804 120.500 -0.026 0.000 2.133 340 R HA -0.145 4.203 4.340 0.014 0.000 0.245 340 R C 2.144 178.394 176.300 -0.082 0.000 1.137 340 R CA 2.337 58.419 56.100 -0.030 0.000 0.947 340 R CB -1.034 29.276 30.300 0.017 0.000 0.865 340 R HN 0.445 nan 8.270 nan 0.000 0.437 341 V N 1.515 121.358 119.914 -0.119 0.000 2.231 341 V HA -0.307 3.821 4.120 0.014 0.000 0.248 341 V C 2.570 178.503 176.094 -0.270 0.000 1.054 341 V CA 1.879 64.043 62.300 -0.226 0.000 1.015 341 V CB -0.643 30.933 31.823 -0.412 0.000 0.638 341 V HN 0.255 nan 8.190 nan 0.000 0.444 342 L N -0.158 120.855 121.223 -0.350 0.000 1.956 342 L HA -0.214 4.135 4.340 0.014 0.000 0.216 342 L C 2.429 179.163 176.870 -0.226 0.000 1.073 342 L CA 2.214 56.795 54.840 -0.432 0.000 0.762 342 L CB -1.214 40.476 42.059 -0.614 0.000 0.889 342 L HN 0.316 nan 8.230 nan 0.000 0.433 343 K N -0.178 120.130 120.400 -0.152 0.000 2.057 343 K HA -0.187 4.141 4.320 0.014 0.000 0.207 343 K C 2.024 178.601 176.600 -0.040 0.000 1.049 343 K CA 1.111 57.355 56.287 -0.071 0.000 0.931 343 K CB -0.340 32.129 32.500 -0.051 0.000 0.714 343 K HN 0.262 nan 8.250 nan 0.000 0.440 344 E N 0.380 120.552 120.200 -0.046 0.000 2.455 344 E HA -0.195 4.163 4.350 0.014 0.000 0.202 344 E C -0.558 176.039 176.600 -0.004 0.000 1.045 344 E CA 0.924 57.312 56.400 -0.021 0.000 0.872 344 E CB 0.017 29.702 29.700 -0.024 0.000 0.792 344 E HN 0.194 nan 8.360 nan 0.000 0.542 345 D N -0.671 119.727 120.400 -0.004 0.000 2.752 345 D HA 0.103 4.751 4.640 0.014 0.000 0.242 345 D C -1.128 175.209 176.300 0.062 0.000 1.295 345 D CA -0.046 53.974 54.000 0.033 0.000 0.846 345 D CB 0.338 41.167 40.800 0.049 0.000 1.454 345 D HN -0.016 nan 8.370 nan 0.000 0.535 346 K N 0.810 121.250 120.400 0.068 0.000 2.187 346 K HA 0.595 4.923 4.320 0.014 0.000 0.242 346 K C 0.802 177.478 176.600 0.126 0.000 1.179 346 K CA 0.507 56.865 56.287 0.119 0.000 1.097 346 K CB -0.191 32.364 32.500 0.092 0.000 1.634 346 K HN 0.582 nan 8.250 nan 0.000 0.335 347 E N 0.217 120.506 120.200 0.148 0.000 1.338 347 E HA -0.071 4.287 4.350 0.014 0.000 0.206 347 E C 1.565 178.228 176.600 0.106 0.000 0.983 347 E CA 0.648 57.109 56.400 0.101 0.000 1.002 347 E CB -0.809 28.933 29.700 0.070 0.000 4.624 347 E HN 0.664 nan 8.360 nan 0.000 0.692 348 R N 0.102 120.687 120.500 0.142 0.000 2.090 348 R HA 0.106 4.454 4.340 0.014 0.000 0.228 348 R C 2.262 178.688 176.300 0.211 0.000 1.110 348 R CA 1.303 57.496 56.100 0.155 0.000 0.973 348 R CB -0.678 29.720 30.300 0.165 0.000 0.869 348 R HN 0.611 nan 8.270 nan 0.000 0.440 349 W N 1.846 123.125 121.300 -0.035 0.000 2.311 349 W HA -0.331 4.338 4.660 0.015 0.000 0.326 349 W C 2.482 178.969 176.519 -0.053 0.000 1.239 349 W CA 2.325 59.628 57.345 -0.071 0.000 1.258 349 W CB -0.460 28.955 29.460 -0.075 0.000 1.165 349 W HN 0.435 nan 8.180 nan 0.000 0.466 350 E N 0.771 120.901 120.200 -0.118 0.000 2.086 350 E HA -0.359 3.999 4.350 0.014 0.000 0.200 350 E C 1.441 177.924 176.600 -0.195 0.000 1.012 350 E CA 3.353 59.613 56.400 -0.233 0.000 0.812 350 E CB -2.006 27.643 29.700 -0.085 0.000 0.743 350 E HN 0.633 nan 8.360 nan 0.000 0.453 351 D N -0.060 120.295 120.400 -0.074 0.000 2.106 351 D HA -0.107 4.542 4.640 0.014 0.000 0.191 351 D C 2.324 178.570 176.300 -0.089 0.000 0.997 351 D CA 2.620 56.595 54.000 -0.042 0.000 0.834 351 D CB -0.886 39.931 40.800 0.028 0.000 0.956 351 D HN 0.385 nan 8.370 nan 0.000 0.448 352 V N 0.654 120.503 119.914 -0.108 0.000 2.358 352 V HA -0.204 3.924 4.120 0.014 0.000 0.246 352 V C 2.588 178.489 176.094 -0.322 0.000 1.047 352 V CA 2.061 64.266 62.300 -0.159 0.000 1.035 352 V CB -0.533 31.255 31.823 -0.060 0.000 0.658 352 V HN 0.452 nan 8.190 nan 0.000 0.452 353 K N 0.221 120.269 120.400 -0.586 0.000 2.044 353 K HA -0.265 4.063 4.320 0.014 0.000 0.210 353 K C 2.071 178.512 176.600 -0.265 0.000 1.049 353 K CA 2.179 58.160 56.287 -0.510 0.000 0.927 353 K CB -0.301 31.815 32.500 -0.641 0.000 0.713 353 K HN 0.601 nan 8.250 nan 0.000 0.443 354 E N 0.561 120.638 120.200 -0.205 0.000 2.265 354 E HA -0.182 4.177 4.350 0.014 0.000 0.196 354 E C 1.825 178.371 176.600 -0.090 0.000 0.996 354 E CA 0.900 57.228 56.400 -0.119 0.000 0.832 354 E CB 0.042 29.690 29.700 -0.087 0.000 0.756 354 E HN 0.351 nan 8.360 nan 0.000 0.491 355 E N 0.452 120.599 120.200 -0.089 0.000 2.112 355 E HA -0.088 4.270 4.350 0.014 0.000 0.190 355 E C 1.943 178.524 176.600 -0.032 0.000 0.979 355 E CA 0.540 56.912 56.400 -0.046 0.000 0.814 355 E CB 0.045 29.732 29.700 -0.023 0.000 0.762 355 E HN 0.184 nan 8.360 nan 0.000 0.460 356 M N 0.245 119.814 119.600 -0.051 0.000 2.065 356 M HA -0.208 4.280 4.480 0.014 0.000 0.259 356 M C 2.090 178.384 176.300 -0.010 0.000 1.069 356 M CA 1.587 56.896 55.300 0.016 0.000 1.110 356 M CB -0.155 32.436 32.600 -0.015 0.000 1.328 356 M HN 0.090 nan 8.290 nan 0.000 0.405 357 T N 0.169 114.686 114.554 -0.060 0.000 2.653 357 T HA -0.186 4.172 4.350 0.014 0.000 0.268 357 T C 1.833 176.469 174.700 -0.107 0.000 1.035 357 T CA 1.997 64.044 62.100 -0.089 0.000 1.154 357 T CB -0.423 68.399 68.868 -0.077 0.000 0.862 357 T HN 0.440 nan 8.240 nan 0.000 0.441 358 S N 1.005 116.658 115.700 -0.078 0.000 2.348 358 S HA -0.059 4.420 4.470 0.014 0.000 0.221 358 S C 2.589 177.127 174.600 -0.102 0.000 1.033 358 S CA 1.070 59.223 58.200 -0.079 0.000 1.010 358 S CB -0.665 62.504 63.200 -0.051 0.000 0.891 358 S HN 0.613 nan 8.310 nan 0.000 0.442 359 A N 1.475 124.243 122.820 -0.087 0.000 1.883 359 A HA -0.060 4.269 4.320 0.014 0.000 0.217 359 A C 2.149 179.569 177.584 -0.274 0.000 1.186 359 A CA 1.288 53.239 52.037 -0.144 0.000 0.624 359 A CB -0.852 18.111 19.000 -0.062 0.000 0.822 359 A HN 0.448 nan 8.150 nan 0.000 0.444 360 L N -0.858 120.220 121.223 -0.242 0.000 1.989 360 L HA -0.244 4.105 4.340 0.014 0.000 0.211 360 L C 3.114 179.808 176.870 -0.293 0.000 1.071 360 L CA 1.305 55.967 54.840 -0.297 0.000 0.749 360 L CB -0.643 41.302 42.059 -0.191 0.000 0.890 360 L HN 0.462 nan 8.230 nan 0.000 0.431 361 A N -0.335 122.318 122.820 -0.278 0.000 2.024 361 A HA -0.226 4.103 4.320 0.014 0.000 0.220 361 A C 2.389 179.866 177.584 -0.179 0.000 1.164 361 A CA 2.265 54.141 52.037 -0.268 0.000 0.643 361 A CB -0.770 18.087 19.000 -0.238 0.000 0.806 361 A HN 0.581 nan 8.150 nan 0.000 0.451 362 T N -3.335 111.119 114.554 -0.166 0.000 2.939 362 T HA -0.060 4.298 4.350 0.014 0.000 0.254 362 T C 1.953 176.571 174.700 -0.137 0.000 1.041 362 T CA 1.287 63.309 62.100 -0.130 0.000 1.142 362 T CB -0.400 68.403 68.868 -0.108 0.000 0.874 362 T HN 0.347 nan 8.240 nan 0.000 0.452 363 M N 0.852 120.327 119.600 -0.209 0.000 2.106 363 M HA -0.031 4.458 4.480 0.014 0.000 0.259 363 M C 1.033 177.288 176.300 -0.075 0.000 1.068 363 M CA 1.230 56.399 55.300 -0.219 0.000 1.100 363 M CB -0.319 31.994 32.600 -0.478 0.000 1.351 363 M HN 0.156 nan 8.290 nan 0.000 0.404 364 R N 0.893 121.330 120.500 -0.105 0.000 2.756 364 R HA 0.133 4.481 4.340 0.014 0.000 0.264 364 R C -0.387 175.958 176.300 0.075 0.000 1.026 364 R CA 0.171 56.273 56.100 0.004 0.000 1.121 364 R CB 0.305 30.566 30.300 -0.065 0.000 0.999 364 R HN 0.315 nan 8.270 nan 0.000 0.449 365 V N -0.972 119.034 119.914 0.153 0.000 2.715 365 V HA 0.576 4.704 4.120 0.014 0.000 0.310 365 V C -0.634 175.483 176.094 0.038 0.000 1.054 365 V CA -0.849 61.465 62.300 0.023 0.000 0.928 365 V CB 2.287 34.057 31.823 -0.089 0.000 1.007 365 V HN 0.638 nan 8.190 nan 0.000 0.437 366 D N 1.884 122.248 120.400 -0.060 0.000 2.645 366 D HA 0.497 5.145 4.640 0.014 0.000 0.228 366 D C -1.869 174.389 176.300 -0.069 0.000 1.148 366 D CA -0.077 53.942 54.000 0.032 0.000 0.860 366 D CB 2.678 43.505 40.800 0.046 0.000 1.548 366 D HN 0.691 nan 8.370 nan 0.000 0.460 367 Y N 0.966 121.270 120.300 0.006 0.000 2.329 367 Y HA 0.176 4.724 4.550 -0.004 0.000 0.328 367 Y C 0.479 176.380 175.900 0.001 0.000 0.992 367 Y CA -0.803 57.295 58.100 -0.003 0.000 1.151 367 Y CB 1.608 40.063 38.460 -0.008 0.000 1.150 367 Y HN 0.229 nan 8.280 nan 0.000 0.450 368 E N 2.202 122.465 120.200 0.104 0.000 2.254 368 E HA 0.450 4.808 4.350 0.014 0.000 0.261 368 E C -0.941 175.700 176.600 0.069 0.000 1.051 368 E CA -1.244 55.197 56.400 0.068 0.000 0.902 368 E CB 1.188 30.905 29.700 0.028 0.000 1.168 368 E HN 0.609 nan 8.360 nan 0.000 0.423 369 Q N 1.064 120.892 119.800 0.046 0.000 2.235 369 Q HA 0.417 4.765 4.340 0.014 0.000 0.250 369 Q C -0.425 175.590 176.000 0.025 0.000 0.909 369 Q CA -0.769 55.056 55.803 0.038 0.000 0.910 369 Q CB 1.003 29.758 28.738 0.028 0.000 1.223 369 Q HN 0.557 nan 8.270 nan 0.000 0.432 370 I N 1.075 121.659 120.570 0.024 0.000 2.441 370 I HA 0.315 4.494 4.170 0.014 0.000 0.287 370 I C -0.271 175.852 176.117 0.011 0.000 1.049 370 I CA -0.476 60.832 61.300 0.015 0.000 1.381 370 I CB 0.491 38.498 38.000 0.013 0.000 1.409 370 I HN 0.533 nan 8.210 nan 0.000 0.523 371 K N 5.761 126.165 120.400 0.007 0.000 2.471 371 K HA 0.642 4.971 4.320 0.014 0.000 0.252 371 K C -1.152 175.450 176.600 0.003 0.000 0.938 371 K CA -0.576 55.714 56.287 0.005 0.000 0.796 371 K CB 2.570 35.073 32.500 0.004 0.000 1.161 371 K HN 0.411 nan 8.250 nan 0.000 0.425 372 I N 2.005 122.576 120.570 0.002 0.000 3.100 372 I HA 0.481 4.660 4.170 0.014 0.000 0.312 372 I C -1.216 174.901 176.117 0.000 0.000 1.063 372 I CA -0.366 60.935 61.300 0.001 0.000 1.031 372 I CB 1.431 39.432 38.000 0.001 0.000 1.243 372 I HN 0.485 nan 8.210 nan 0.000 0.483 373 K N 2.178 122.578 120.400 -0.000 0.000 1.310 373 K HA 0.164 4.493 4.320 0.014 0.000 1.056 373 K C -0.695 175.905 176.600 -0.001 0.000 0.650 373 K CA 0.661 56.947 56.287 -0.001 0.000 0.795 373 K CB -1.001 31.498 32.500 -0.001 0.000 3.527 373 K HN 0.748 nan 8.250 nan 0.000 0.099 374 K N 2.362 122.761 120.400 -0.001 0.000 2.608 374 K HA 0.404 4.732 4.320 0.014 0.000 0.272 374 K C 1.617 178.216 176.600 -0.002 0.000 0.994 374 K CA 2.463 58.749 56.287 -0.002 0.000 1.047 374 K CB -1.290 31.209 32.500 -0.002 0.000 0.809 374 K HN 2.147 nan 8.250 nan 0.000 0.486 375 I N -2.897 117.672 120.570 -0.002 0.000 5.388 375 I HA 0.232 4.410 4.170 0.014 0.000 0.296 375 I C 1.007 177.122 176.117 -0.003 0.000 1.804 375 I CA 2.266 63.565 61.300 -0.002 0.000 1.290 375 I CB -2.540 35.458 38.000 -0.002 0.000 3.348 375 I HN 2.563 nan 8.210 nan 0.000 0.341 376 E N -2.003 118.195 120.200 -0.003 0.000 1.167 376 E HA 0.494 4.852 4.350 0.014 0.000 0.205 376 E C 1.295 177.894 176.600 -0.003 0.000 0.977 376 E CA 1.673 58.071 56.400 -0.003 0.000 0.902 376 E CB -1.512 28.186 29.700 -0.003 0.000 4.818 376 E HN 2.798 nan 8.360 nan 0.000 0.613 377 D N -0.490 119.908 120.400 -0.002 0.000 2.702 377 D HA 0.353 5.002 4.640 0.014 0.000 0.233 377 D C 0.704 177.002 176.300 -0.002 0.000 1.164 377 D CA 1.982 55.980 54.000 -0.002 0.000 0.638 377 D CB -2.199 38.600 40.800 -0.002 0.000 1.041 377 D HN 2.171 nan 8.370 nan 0.000 0.422 378 A N 0.000 122.819 122.820 -0.002 0.000 2.254 378 A HA 0.000 4.328 4.320 0.014 0.000 0.244 378 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 378 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 378 A HN 0.000 nan 8.150 nan 0.000 0.486