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 3a2c_1_C DATA FIRST_RESID 48 DATA SEQUENCE VKSGLQIKKN AIIDDYKVTS XVLGLGINGK VLQIFNKRTQ EKFALKMLQD DATA SEQUENCE CPKARREVEL HWRASQCPHI VRIVDVYENL YAGRKCLLIV MECLDGGELF DATA SEQUENCE SRIQDRGDQA FTEREASEIM KSIGEAIQYL HSINIAHRDV KPENLLYTSK DATA SEQUENCE RPNAILKLTD FGFAKETTSX XXXXXXXXXX XYVAPEVLXX XXYDKSCDMW DATA SEQUENCE SLGVIMYILL CGYPPFYSNX XXXXSPGMKT RIRMGQYEFP NPEWSEVSEE DATA SEQUENCE VKMLIRNLLK TEPTQRMTIT EFMNHPWIMQ STKVPQTPLH TSRVL 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 48 V HA 0.000 nan 4.120 nan 0.000 0.244 48 V C 0.000 176.121 176.094 0.044 0.000 1.182 48 V CA 0.000 62.325 62.300 0.042 0.000 1.235 48 V CB 0.000 31.847 31.823 0.040 0.000 1.184 49 K N 2.577 123.013 120.400 0.059 0.000 2.375 49 K HA 0.609 4.929 4.320 -0.000 0.000 0.249 49 K C -0.291 176.386 176.600 0.128 0.000 0.942 49 K CA -0.226 56.103 56.287 0.070 0.000 0.806 49 K CB 2.025 34.544 32.500 0.032 0.000 1.227 49 K HN 0.995 nan 8.250 nan 0.000 0.430 50 S N 1.312 117.107 115.700 0.159 0.000 2.552 50 S HA 0.225 4.695 4.470 -0.000 0.000 0.289 50 S C 0.478 175.288 174.600 0.349 0.000 1.304 50 S CA 0.135 58.456 58.200 0.201 0.000 1.063 50 S CB 0.169 63.483 63.200 0.189 0.000 0.848 50 S HN 0.624 nan 8.310 nan 0.000 0.499 51 G N 2.617 111.536 108.800 0.198 0.000 2.616 51 G HA2 0.447 4.407 3.960 -0.000 0.000 0.268 51 G HA3 0.447 4.407 3.960 -0.000 0.000 0.268 51 G C -0.339 174.425 174.900 -0.226 0.000 1.213 51 G CA -0.811 44.379 45.100 0.151 0.000 0.926 51 G HN 0.895 nan 8.290 nan 0.000 0.523 52 L N -0.681 120.139 121.223 -0.672 0.000 2.417 52 L HA 0.438 4.778 4.340 -0.000 0.000 0.268 52 L C 0.258 176.729 176.870 -0.664 0.000 1.158 52 L CA 0.055 54.108 54.840 -1.311 0.000 0.819 52 L CB 1.241 42.581 42.059 -1.197 0.000 1.112 52 L HN 0.541 nan 8.230 nan 0.000 0.458 53 Q N 4.555 123.970 119.800 -0.643 0.000 2.786 53 Q HA 0.315 4.655 4.340 -0.000 0.000 0.240 53 Q C -1.344 174.442 176.000 -0.355 0.000 0.928 53 Q CA -0.631 54.940 55.803 -0.386 0.000 0.721 53 Q CB 0.806 29.365 28.738 -0.297 0.000 1.318 53 Q HN 0.706 nan 8.270 nan 0.000 0.474 54 I N 4.008 124.402 120.570 -0.294 0.000 2.680 54 I HA -0.048 4.122 4.170 -0.000 0.000 0.286 54 I C 0.395 176.364 176.117 -0.247 0.000 1.144 54 I CA 0.645 61.787 61.300 -0.264 0.000 1.370 54 I CB 0.088 37.981 38.000 -0.177 0.000 1.420 54 I HN 0.293 nan 8.210 nan 0.000 0.540 55 K N 5.847 126.028 120.400 -0.365 0.000 2.469 55 K HA -0.020 4.300 4.320 -0.000 0.000 0.274 55 K C 0.749 177.275 176.600 -0.123 0.000 0.983 55 K CA 0.218 56.317 56.287 -0.313 0.000 0.974 55 K CB 0.592 32.713 32.500 -0.632 0.000 0.913 55 K HN 0.319 nan 8.250 nan 0.000 0.493 56 K N 0.903 121.288 120.400 -0.026 0.000 2.373 56 K HA 0.019 4.339 4.320 -0.000 0.000 0.200 56 K C -0.388 176.263 176.600 0.086 0.000 1.054 56 K CA -0.040 56.264 56.287 0.029 0.000 1.065 56 K CB 0.229 32.729 32.500 -0.000 0.000 0.886 56 K HN 0.661 nan 8.250 nan 0.000 0.546 57 N N 0.055 118.830 118.700 0.125 0.000 2.513 57 N HA 0.322 5.062 4.740 -0.000 0.000 0.274 57 N C -0.389 175.220 175.510 0.165 0.000 1.189 57 N CA -0.520 52.608 53.050 0.129 0.000 0.975 57 N CB 0.953 39.510 38.487 0.118 0.000 1.157 57 N HN -0.044 nan 8.380 nan 0.000 0.465 58 A N 1.425 124.295 122.820 0.083 0.000 2.565 58 A HA -0.018 4.302 4.320 -0.000 0.000 0.237 58 A C 1.165 178.726 177.584 -0.039 0.000 1.053 58 A CA -0.409 51.647 52.037 0.032 0.000 0.755 58 A CB -0.504 18.509 19.000 0.022 0.000 0.980 58 A HN 0.971 nan 8.150 nan 0.000 0.506 59 I N 2.594 123.046 120.570 -0.196 0.000 2.454 59 I HA -0.214 3.956 4.170 -0.000 0.000 0.254 59 I C 1.777 177.786 176.117 -0.180 0.000 1.156 59 I CA 1.781 62.777 61.300 -0.507 0.000 1.433 59 I CB -0.043 37.584 38.000 -0.621 0.000 1.082 59 I HN 0.825 nan 8.210 nan 0.000 0.432 60 I N -1.403 119.123 120.570 -0.074 0.000 3.083 60 I HA -0.141 4.029 4.170 -0.000 0.000 0.273 60 I C 1.489 177.609 176.117 0.005 0.000 1.297 60 I CA 1.155 62.451 61.300 -0.007 0.000 1.452 60 I CB -1.085 36.920 38.000 0.008 0.000 1.078 60 I HN 0.054 nan 8.210 nan 0.000 0.484 61 D N 1.508 121.910 120.400 0.003 0.000 2.178 61 D HA -0.120 4.520 4.640 -0.000 0.000 0.202 61 D C 1.469 177.768 176.300 -0.001 0.000 0.974 61 D CA 1.361 55.370 54.000 0.015 0.000 0.841 61 D CB -0.061 40.762 40.800 0.039 0.000 0.953 61 D HN 0.477 nan 8.370 nan 0.000 0.478 62 D N -1.787 118.613 120.400 -0.000 0.000 2.455 62 D HA 0.028 4.668 4.640 -0.000 0.000 0.228 62 D C -0.238 175.868 176.300 -0.325 0.000 1.070 62 D CA 0.231 54.163 54.000 -0.114 0.000 0.881 62 D CB 0.551 41.358 40.800 0.011 0.000 1.087 62 D HN 0.201 nan 8.370 nan 0.000 0.498 63 Y N 1.078 121.340 120.300 -0.064 0.000 2.338 63 Y HA 0.228 4.778 4.550 -0.000 0.000 0.333 63 Y C 0.380 176.289 175.900 0.015 0.000 0.968 63 Y CA -1.173 56.915 58.100 -0.020 0.000 1.123 63 Y CB 1.575 39.985 38.460 -0.084 0.000 1.165 63 Y HN -0.388 nan 8.280 nan 0.000 0.452 64 K N 3.386 123.902 120.400 0.192 0.000 2.453 64 K HA 0.295 4.615 4.320 -0.000 0.000 0.280 64 K C -1.393 175.325 176.600 0.197 0.000 1.045 64 K CA 0.380 56.770 56.287 0.171 0.000 1.059 64 K CB 0.097 32.707 32.500 0.184 0.000 0.901 64 K HN 0.575 nan 8.250 nan 0.000 0.475 65 V N 4.791 124.780 119.914 0.125 0.000 2.559 65 V HA 0.032 4.152 4.120 -0.000 0.000 0.289 65 V C 0.450 176.588 176.094 0.074 0.000 1.036 65 V CA -0.888 61.468 62.300 0.094 0.000 0.887 65 V CB 1.423 33.271 31.823 0.042 0.000 1.022 65 V HN 1.026 nan 8.190 nan 0.000 0.442 66 T N 2.573 117.176 114.554 0.081 0.000 2.652 66 T HA 0.348 4.698 4.350 -0.000 0.000 0.345 66 T C 0.529 175.266 174.700 0.062 0.000 1.051 66 T CA -0.021 62.120 62.100 0.068 0.000 1.021 66 T CB 0.709 69.618 68.868 0.069 0.000 1.141 66 T HN 0.545 nan 8.240 nan 0.000 0.518 70 L N 2.956 124.164 121.223 -0.025 0.000 1.970 70 L HA 0.170 4.509 4.340 -0.000 0.000 0.212 70 L C 2.846 179.614 176.870 -0.171 0.000 1.071 70 L CA 3.173 57.923 54.840 -0.150 0.000 0.751 70 L CB -1.536 40.443 42.059 -0.133 0.000 0.889 70 L HN 0.523 nan 8.230 nan 0.000 0.432 71 G N -1.234 107.572 108.800 0.009 0.000 2.501 71 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.220 71 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.220 71 G C 1.628 176.534 174.900 0.011 0.000 1.114 71 G CA 0.825 45.967 45.100 0.070 0.000 0.757 71 G HN 0.277 nan 8.290 nan 0.000 0.559 72 L N 0.980 122.199 121.223 -0.007 0.000 2.102 72 L HA 0.316 4.656 4.340 -0.000 0.000 0.202 72 L C 2.781 179.632 176.870 -0.032 0.000 1.076 72 L CA 2.060 56.896 54.840 -0.007 0.000 0.761 72 L CB -0.959 41.102 42.059 0.003 0.000 0.921 72 L HN 0.113 nan 8.230 nan 0.000 0.444 73 G N -0.530 108.232 108.800 -0.064 0.000 2.422 73 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 73 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 73 G C 1.556 176.398 174.900 -0.097 0.000 1.140 73 G CA 0.807 45.860 45.100 -0.079 0.000 0.775 73 G HN 0.387 nan 8.290 nan 0.000 0.545 74 I N 1.095 121.580 120.570 -0.141 0.000 2.700 74 I HA -0.039 4.131 4.170 -0.000 0.000 0.261 74 I C 1.732 177.816 176.117 -0.056 0.000 1.219 74 I CA 0.851 62.070 61.300 -0.136 0.000 1.463 74 I CB -0.240 37.652 38.000 -0.180 0.000 1.092 74 I HN 0.050 nan 8.210 nan 0.000 0.452 75 N N 0.238 118.918 118.700 -0.034 0.000 2.422 75 N HA 0.226 4.966 4.740 -0.000 0.000 0.181 75 N C 0.995 176.500 175.510 -0.009 0.000 1.080 75 N CA 0.898 53.942 53.050 -0.010 0.000 0.893 75 N CB 0.527 39.017 38.487 0.004 0.000 0.973 75 N HN 0.399 nan 8.380 nan 0.000 0.456 76 G N -0.508 108.280 108.800 -0.019 0.000 2.155 76 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.130 76 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.130 76 G C -0.484 174.414 174.900 -0.003 0.000 1.027 76 G CA -0.608 44.484 45.100 -0.012 0.000 0.705 76 G HN -0.038 nan 8.290 nan 0.000 0.496 77 K N 1.286 121.681 120.400 -0.009 0.000 2.227 77 K HA 0.517 4.837 4.320 -0.000 0.000 0.280 77 K C 0.580 177.174 176.600 -0.010 0.000 1.041 77 K CA -0.494 55.792 56.287 -0.001 0.000 0.905 77 K CB 2.105 34.605 32.500 0.001 0.000 1.068 77 K HN 0.087 nan 8.250 nan 0.000 0.470 78 V N 5.939 125.854 119.914 0.001 0.000 2.485 78 V HA 0.081 4.201 4.120 -0.000 0.000 0.287 78 V C 0.545 176.632 176.094 -0.011 0.000 1.022 78 V CA -0.012 62.285 62.300 -0.004 0.000 1.067 78 V CB -0.168 31.663 31.823 0.014 0.000 0.967 78 V HN 0.483 nan 8.190 nan 0.000 0.479 79 L N 4.262 125.469 121.223 -0.027 0.000 2.333 79 L HA 0.565 4.905 4.340 -0.000 0.000 0.269 79 L C -0.046 176.789 176.870 -0.058 0.000 1.010 79 L CA -0.662 54.160 54.840 -0.030 0.000 0.818 79 L CB 1.845 43.888 42.059 -0.026 0.000 1.306 79 L HN 0.527 nan 8.230 nan 0.000 0.430 80 Q N 2.128 121.882 119.800 -0.077 0.000 2.299 80 Q HA 0.617 4.957 4.340 -0.000 0.000 0.246 80 Q C -0.857 174.989 176.000 -0.256 0.000 0.935 80 Q CA -0.241 55.449 55.803 -0.189 0.000 0.887 80 Q CB 1.328 29.939 28.738 -0.212 0.000 1.223 80 Q HN 0.541 nan 8.270 nan 0.000 0.439 81 I N -1.729 118.609 120.570 -0.387 0.000 3.467 81 I HA 0.651 4.821 4.170 -0.000 0.000 0.314 81 I C -1.342 174.440 176.117 -0.558 0.000 1.177 81 I CA -1.337 59.785 61.300 -0.297 0.000 0.943 81 I CB 1.823 39.816 38.000 -0.013 0.000 1.338 81 I HN 0.466 nan 8.210 nan 0.000 0.482 82 F N 0.571 120.690 119.950 0.283 0.000 2.569 82 F HA 0.397 4.924 4.527 -0.000 0.000 0.312 82 F C 0.014 175.967 175.800 0.254 0.000 1.109 82 F CA -0.791 57.383 58.000 0.289 0.000 0.919 82 F CB 1.378 40.465 39.000 0.145 0.000 1.211 82 F HN 0.495 nan 8.300 nan 0.000 0.446 83 N N 2.420 121.347 118.700 0.378 0.000 2.412 83 N HA -0.069 4.671 4.740 -0.000 0.000 0.258 83 N C 0.792 176.316 175.510 0.023 0.000 1.236 83 N CA 0.448 53.476 53.050 -0.037 0.000 0.882 83 N CB 0.947 39.465 38.487 0.051 0.000 1.066 83 N HN 0.787 nan 8.380 nan 0.000 0.465 84 K N 2.457 122.803 120.400 -0.089 0.000 2.288 84 K HA -0.031 4.289 4.320 -0.000 0.000 0.201 84 K C 1.477 178.067 176.600 -0.018 0.000 1.048 84 K CA 0.733 57.006 56.287 -0.024 0.000 0.956 84 K CB 0.186 32.659 32.500 -0.044 0.000 0.746 84 K HN 0.548 nan 8.250 nan 0.000 0.461 85 R N -0.986 119.494 120.500 -0.034 0.000 2.373 85 R HA 0.093 4.433 4.340 -0.000 0.000 0.221 85 R C 0.442 176.749 176.300 0.011 0.000 0.893 85 R CA 0.706 56.797 56.100 -0.015 0.000 1.049 85 R CB 0.486 30.769 30.300 -0.029 0.000 1.119 85 R HN -0.042 nan 8.270 nan 0.000 0.535 86 T N -0.163 114.413 114.554 0.036 0.000 2.987 86 T HA 0.062 4.412 4.350 -0.000 0.000 0.248 86 T C 0.222 174.979 174.700 0.096 0.000 0.997 86 T CA 0.682 62.825 62.100 0.072 0.000 1.013 86 T CB 0.370 69.306 68.868 0.112 0.000 1.077 86 T HN 0.197 nan 8.240 nan 0.000 0.483 87 Q N 0.757 120.638 119.800 0.134 0.000 2.340 87 Q HA -0.152 4.188 4.340 -0.000 0.000 0.174 87 Q C 0.170 176.351 176.000 0.303 0.000 0.585 87 Q CA 1.395 57.292 55.803 0.157 0.000 1.358 87 Q CB -1.561 27.203 28.738 0.045 0.000 1.286 87 Q HN 0.691 nan 8.270 nan 0.000 0.940 88 E N 0.894 121.254 120.200 0.267 0.000 2.428 88 E HA 0.089 4.439 4.350 -0.000 0.000 0.257 88 E C -0.147 176.592 176.600 0.233 0.000 1.197 88 E CA 0.175 56.694 56.400 0.198 0.000 0.974 88 E CB 0.428 30.145 29.700 0.027 0.000 0.976 88 E HN 0.230 nan 8.360 nan 0.000 0.463 89 K N 2.019 122.363 120.400 -0.094 0.000 2.138 89 K HA 0.285 4.605 4.320 -0.000 0.000 0.263 89 K C -1.416 174.831 176.600 -0.589 0.000 0.965 89 K CA -0.359 55.711 56.287 -0.361 0.000 0.868 89 K CB 0.768 33.085 32.500 -0.306 0.000 1.083 89 K HN 0.290 nan 8.250 nan 0.000 0.443 90 F N 0.109 119.961 119.950 -0.165 0.000 2.588 90 F HA 0.496 5.023 4.527 -0.000 0.000 0.314 90 F C -0.081 175.633 175.800 -0.144 0.000 1.069 90 F CA -1.045 56.905 58.000 -0.082 0.000 0.931 90 F CB 2.160 41.161 39.000 0.002 0.000 1.260 90 F HN 0.709 nan 8.300 nan 0.000 0.465 91 A N 2.122 124.987 122.820 0.076 0.000 2.331 91 A HA 0.657 4.977 4.320 -0.000 0.000 0.283 91 A C -1.304 176.272 177.584 -0.015 0.000 1.142 91 A CA -0.364 51.676 52.037 0.005 0.000 0.812 91 A CB 0.678 19.687 19.000 0.015 0.000 1.074 91 A HN 0.664 nan 8.150 nan 0.000 0.497 92 L N 1.850 123.040 121.223 -0.056 0.000 2.329 92 L HA 0.712 5.052 4.340 -0.000 0.000 0.279 92 L C -0.228 176.602 176.870 -0.068 0.000 1.014 92 L CA -0.248 54.537 54.840 -0.092 0.000 0.814 92 L CB 1.498 43.481 42.059 -0.128 0.000 1.257 92 L HN 0.725 nan 8.230 nan 0.000 0.424 93 K N 5.376 125.735 120.400 -0.070 0.000 2.427 93 K HA 0.611 4.931 4.320 -0.000 0.000 0.252 93 K C -1.753 174.805 176.600 -0.069 0.000 0.931 93 K CA -0.629 55.626 56.287 -0.052 0.000 0.793 93 K CB 1.624 34.111 32.500 -0.023 0.000 1.211 93 K HN 0.747 nan 8.250 nan 0.000 0.426 94 M N 5.780 125.335 119.600 -0.075 0.000 2.134 94 M HA 0.390 4.870 4.480 -0.000 0.000 0.310 94 M C -1.184 175.070 176.300 -0.076 0.000 0.966 94 M CA -0.747 54.495 55.300 -0.096 0.000 0.922 94 M CB 1.473 33.981 32.600 -0.153 0.000 1.537 94 M HN 0.405 nan 8.290 nan 0.000 0.424 95 L N 2.436 123.623 121.223 -0.061 0.000 2.346 95 L HA 0.428 4.768 4.340 -0.000 0.000 0.276 95 L C 0.193 177.040 176.870 -0.038 0.000 1.006 95 L CA -0.870 53.942 54.840 -0.046 0.000 0.817 95 L CB 2.038 44.075 42.059 -0.036 0.000 1.272 95 L HN 0.604 nan 8.230 nan 0.000 0.421 96 Q N 2.756 122.539 119.800 -0.028 0.000 2.263 96 Q HA -0.023 4.317 4.340 -0.000 0.000 0.270 96 Q C -0.662 175.333 176.000 -0.009 0.000 1.104 96 Q CA -0.041 55.756 55.803 -0.010 0.000 0.909 96 Q CB 0.753 29.490 28.738 -0.002 0.000 1.214 96 Q HN 0.414 nan 8.270 nan 0.000 0.400 97 D N 2.926 123.325 120.400 -0.003 0.000 2.502 97 D HA -0.024 4.616 4.640 -0.000 0.000 0.249 97 D C -0.458 175.839 176.300 -0.006 0.000 1.188 97 D CA 0.424 54.421 54.000 -0.006 0.000 0.890 97 D CB -0.051 40.749 40.800 -0.000 0.000 1.140 97 D HN 0.588 nan 8.370 nan 0.000 0.505 98 C N 4.742 124.035 119.300 -0.010 0.000 3.312 98 C HA 0.540 5.000 4.460 -0.000 0.000 0.332 98 C C -2.006 172.977 174.990 -0.011 0.000 1.340 98 C CA -1.156 57.857 59.018 -0.010 0.000 1.265 98 C CB 1.483 29.216 27.740 -0.011 0.000 1.563 98 C HN 0.413 nan 8.230 nan 0.000 0.471 99 P HA -0.079 nan 4.420 nan 0.000 0.220 99 P C 1.188 178.483 177.300 -0.008 0.000 1.148 99 P CA 1.689 64.784 63.100 -0.007 0.000 0.803 99 P CB 0.102 31.800 31.700 -0.004 0.000 0.782 100 K N 0.632 121.023 120.400 -0.014 0.000 2.057 100 K HA 0.001 4.321 4.320 -0.000 0.000 0.206 100 K C 2.229 178.813 176.600 -0.027 0.000 1.050 100 K CA 1.603 57.876 56.287 -0.024 0.000 0.935 100 K CB -1.223 31.254 32.500 -0.038 0.000 0.715 100 K HN -0.012 nan 8.250 nan 0.000 0.439 101 A N 0.645 123.450 122.820 -0.026 0.000 1.968 101 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 101 A C 1.959 179.536 177.584 -0.011 0.000 1.169 101 A CA 1.054 53.077 52.037 -0.023 0.000 0.638 101 A CB -0.304 18.681 19.000 -0.025 0.000 0.812 101 A HN 0.136 nan 8.150 nan 0.000 0.446 102 R N -0.414 120.080 120.500 -0.010 0.000 2.081 102 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 102 R C 2.348 178.653 176.300 0.008 0.000 1.131 102 R CA 1.504 57.599 56.100 -0.008 0.000 0.960 102 R CB -0.614 29.680 30.300 -0.011 0.000 0.856 102 R HN 0.660 nan 8.270 nan 0.000 0.436 103 R N 1.296 121.804 120.500 0.012 0.000 2.094 103 R HA -0.193 4.147 4.340 -0.000 0.000 0.239 103 R C 2.163 178.496 176.300 0.055 0.000 1.137 103 R CA 2.051 58.170 56.100 0.030 0.000 0.943 103 R CB -0.242 30.073 30.300 0.025 0.000 0.850 103 R HN 0.295 nan 8.270 nan 0.000 0.433 104 E N -0.390 119.841 120.200 0.051 0.000 2.097 104 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 104 E C 1.791 178.456 176.600 0.109 0.000 1.000 104 E CA 1.767 58.225 56.400 0.096 0.000 0.804 104 E CB 0.109 29.849 29.700 0.067 0.000 0.740 104 E HN 0.284 nan 8.360 nan 0.000 0.454 105 V N 0.777 120.726 119.914 0.059 0.000 2.453 105 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 105 V C 2.327 178.475 176.094 0.089 0.000 1.048 105 V CA 1.857 64.184 62.300 0.045 0.000 1.049 105 V CB -0.474 31.343 31.823 -0.009 0.000 0.672 105 V HN 0.250 nan 8.190 nan 0.000 0.457 106 E N 0.879 121.123 120.200 0.073 0.000 2.031 106 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 106 E C 2.054 178.742 176.600 0.146 0.000 0.994 106 E CA 1.664 58.123 56.400 0.099 0.000 0.800 106 E CB -0.447 29.289 29.700 0.061 0.000 0.752 106 E HN 0.520 nan 8.360 nan 0.000 0.447 107 L N -0.685 120.608 121.223 0.116 0.000 2.056 107 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 107 L C 2.632 179.503 176.870 0.003 0.000 1.078 107 L CA 1.679 56.585 54.840 0.110 0.000 0.749 107 L CB -0.535 41.621 42.059 0.162 0.000 0.901 107 L HN 0.350 nan 8.230 nan 0.000 0.433 108 H N -0.914 118.015 119.070 -0.236 0.000 2.363 108 H HA -0.248 4.308 4.556 -0.000 0.000 0.301 108 H C 2.202 177.319 175.328 -0.353 0.000 1.074 108 H CA 1.465 57.081 56.048 -0.720 0.000 1.354 108 H CB -0.034 29.368 29.762 -0.600 0.000 1.397 108 H HN 0.410 nan 8.280 nan 0.000 0.516 109 W N 2.204 123.477 121.300 -0.044 0.000 2.325 109 W HA -0.207 4.453 4.660 -0.000 0.000 0.299 109 W C 1.678 178.194 176.519 -0.005 0.000 1.215 109 W CA 1.348 58.669 57.345 -0.040 0.000 1.244 109 W CB -0.196 29.232 29.460 -0.053 0.000 1.140 109 W HN 0.245 nan 8.180 nan 0.000 0.523 110 R N 0.091 120.599 120.500 0.014 0.000 2.092 110 R HA -0.099 4.241 4.340 -0.000 0.000 0.231 110 R C 2.451 178.752 176.300 0.002 0.000 1.119 110 R CA 1.465 57.561 56.100 -0.007 0.000 0.970 110 R CB -0.778 29.581 30.300 0.098 0.000 0.864 110 R HN 0.151 nan 8.270 nan 0.000 0.440 111 A N 0.390 123.185 122.820 -0.042 0.000 2.066 111 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 111 A C 2.060 179.600 177.584 -0.074 0.000 1.157 111 A CA 1.122 53.191 52.037 0.054 0.000 0.670 111 A CB -0.150 18.790 19.000 -0.102 0.000 0.804 111 A HN 0.169 nan 8.150 nan 0.000 0.453 112 S N -0.316 115.259 115.700 -0.209 0.000 2.469 112 S HA -0.182 4.288 4.470 -0.000 0.000 0.238 112 S C 1.923 176.345 174.600 -0.297 0.000 0.998 112 S CA 1.165 59.225 58.200 -0.235 0.000 0.957 112 S CB -0.243 62.748 63.200 -0.348 0.000 0.764 112 S HN 0.700 nan 8.310 nan 0.000 0.514 113 Q N 0.036 119.637 119.800 -0.333 0.000 2.096 113 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 113 Q C 1.285 177.026 176.000 -0.433 0.000 0.982 113 Q CA 0.756 56.352 55.803 -0.346 0.000 0.850 113 Q CB -0.202 28.379 28.738 -0.263 0.000 0.901 113 Q HN 0.554 nan 8.270 nan 0.000 0.422 114 C N 2.565 121.482 119.300 -0.639 0.000 2.633 114 C HA 0.043 4.503 4.460 -0.000 0.000 0.415 114 C C -0.961 173.874 174.990 -0.260 0.000 1.393 114 C CA -1.480 57.217 59.018 -0.534 0.000 1.700 114 C CB 0.423 27.876 27.740 -0.478 0.000 2.541 114 C HN 0.372 nan 8.230 nan 0.000 0.603 115 P HA -0.104 nan 4.420 nan 0.000 0.223 115 P C 0.839 178.029 177.300 -0.184 0.000 1.151 115 P CA 1.490 64.462 63.100 -0.213 0.000 0.787 115 P CB -0.202 31.341 31.700 -0.263 0.000 0.788 116 H N -0.460 118.569 119.070 -0.069 0.000 2.556 116 H HA 0.229 4.785 4.556 -0.000 0.000 0.273 116 H C 0.769 176.082 175.328 -0.024 0.000 1.030 116 H CA 0.389 56.410 56.048 -0.045 0.000 1.156 116 H CB -0.307 29.431 29.762 -0.040 0.000 1.326 116 H HN 0.236 nan 8.280 nan 0.000 0.609 117 I N 0.539 121.153 120.570 0.073 0.000 2.498 117 I HA 0.050 4.220 4.170 -0.000 0.000 0.290 117 I C 0.022 176.204 176.117 0.108 0.000 1.032 117 I CA -0.893 60.471 61.300 0.107 0.000 1.073 117 I CB 3.171 41.241 38.000 0.116 0.000 1.251 117 I HN -0.236 nan 8.210 nan 0.000 0.426 118 V N 7.335 127.357 119.914 0.179 0.000 2.557 118 V HA 0.004 4.124 4.120 -0.000 0.000 0.301 118 V C 0.574 176.805 176.094 0.228 0.000 1.026 118 V CA 0.303 62.717 62.300 0.190 0.000 1.137 118 V CB 0.548 32.510 31.823 0.231 0.000 0.917 118 V HN 0.801 nan 8.190 nan 0.000 0.484 119 R N 6.227 126.795 120.500 0.113 0.000 2.390 119 R HA 0.412 4.752 4.340 -0.000 0.000 0.291 119 R C -0.383 175.942 176.300 0.042 0.000 1.070 119 R CA -0.517 55.616 56.100 0.055 0.000 1.014 119 R CB 0.590 30.907 30.300 0.027 0.000 1.007 119 R HN 0.797 nan 8.270 nan 0.000 0.466 120 I N 5.410 125.970 120.570 -0.018 0.000 2.325 120 I HA 0.031 4.201 4.170 -0.000 0.000 0.291 120 I C 0.939 177.126 176.117 0.117 0.000 1.019 120 I CA -0.383 60.919 61.300 0.004 0.000 1.302 120 I CB 1.824 39.834 38.000 0.017 0.000 1.401 120 I HN 0.613 nan 8.210 nan 0.000 0.485 121 V N 5.040 125.010 119.914 0.093 0.000 2.599 121 V HA -0.032 4.088 4.120 -0.000 0.000 0.245 121 V C -0.178 175.958 176.094 0.069 0.000 1.046 121 V CA 1.328 63.683 62.300 0.092 0.000 1.065 121 V CB -0.600 31.228 31.823 0.009 0.000 0.703 121 V HN 1.035 nan 8.190 nan 0.000 0.464 122 D N -3.491 116.912 120.400 0.005 0.000 2.926 122 D HA 0.280 4.920 4.640 -0.000 0.000 0.282 122 D C -1.303 174.907 176.300 -0.150 0.000 1.201 122 D CA -0.512 53.437 54.000 -0.086 0.000 0.735 122 D CB 1.490 42.188 40.800 -0.169 0.000 1.257 122 D HN -0.159 nan 8.370 nan 0.000 0.428 123 V N 0.262 120.009 119.914 -0.279 0.000 2.581 123 V HA 0.623 4.742 4.120 -0.000 0.000 0.303 123 V C -1.080 174.799 176.094 -0.358 0.000 1.041 123 V CA -0.541 61.633 62.300 -0.209 0.000 0.907 123 V CB 1.182 32.889 31.823 -0.195 0.000 0.994 123 V HN 0.566 nan 8.190 nan 0.000 0.442 124 Y N 1.345 121.581 120.300 -0.108 0.000 2.409 124 Y HA 0.468 5.018 4.550 -0.000 0.000 0.343 124 Y C 0.242 176.102 175.900 -0.067 0.000 0.973 124 Y CA -0.661 57.391 58.100 -0.080 0.000 1.064 124 Y CB 1.821 40.239 38.460 -0.070 0.000 1.207 124 Y HN 0.593 nan 8.280 nan 0.000 0.452 125 E N 3.436 123.679 120.200 0.073 0.000 2.109 125 E HA 0.350 4.700 4.350 -0.000 0.000 0.278 125 E C -1.275 175.372 176.600 0.078 0.000 0.954 125 E CA -0.267 56.163 56.400 0.049 0.000 0.779 125 E CB 0.551 30.254 29.700 0.004 0.000 1.093 125 E HN 0.804 nan 8.360 nan 0.000 0.401 126 N N 3.278 122.021 118.700 0.072 0.000 2.284 126 N HA 0.291 5.031 4.740 -0.000 0.000 0.289 126 N C -1.495 174.061 175.510 0.077 0.000 1.179 126 N CA -0.846 52.248 53.050 0.074 0.000 0.774 126 N CB 1.311 39.841 38.487 0.072 0.000 1.548 126 N HN 0.217 nan 8.380 nan 0.000 0.473 127 L N 2.248 123.516 121.223 0.074 0.000 2.331 127 L HA 0.359 4.699 4.340 -0.000 0.000 0.278 127 L C -0.943 176.006 176.870 0.132 0.000 1.106 127 L CA 0.102 54.988 54.840 0.077 0.000 0.824 127 L CB -0.334 41.747 42.059 0.038 0.000 1.142 127 L HN 0.516 nan 8.230 nan 0.000 0.443 128 Y N 2.941 123.239 120.300 -0.003 0.000 2.479 128 Y HA 0.510 5.060 4.550 -0.000 0.000 0.338 128 Y C 0.530 176.428 175.900 -0.004 0.000 1.055 128 Y CA -0.675 57.422 58.100 -0.005 0.000 1.023 128 Y CB 1.632 40.087 38.460 -0.008 0.000 1.287 128 Y HN 0.726 nan 8.280 nan 0.000 0.447 129 A N 3.589 126.057 122.820 -0.586 0.000 2.704 129 A HA -0.039 4.281 4.320 -0.000 0.000 0.299 129 A C 1.729 179.258 177.584 -0.091 0.000 1.507 129 A CA 1.925 53.782 52.037 -0.299 0.000 0.776 129 A CB -2.203 16.727 19.000 -0.118 0.000 1.027 129 A HN 2.574 nan 8.150 nan 0.000 0.475 130 G N -1.716 107.035 108.800 -0.081 0.000 2.284 130 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.261 130 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.261 130 G C 0.264 175.166 174.900 0.003 0.000 0.997 130 G CA 1.348 46.428 45.100 -0.033 0.000 0.621 130 G HN 2.149 nan 8.290 nan 0.000 0.534 131 R N 0.672 121.191 120.500 0.032 0.000 2.720 131 R HA 0.692 5.032 4.340 -0.000 0.000 0.272 131 R C -0.274 176.063 176.300 0.061 0.000 0.991 131 R CA -0.876 55.250 56.100 0.044 0.000 1.010 131 R CB 0.954 31.284 30.300 0.050 0.000 1.141 131 R HN 0.212 nan 8.270 nan 0.000 0.494 132 K N 0.828 121.253 120.400 0.042 0.000 2.326 132 K HA 0.301 4.621 4.320 -0.000 0.000 0.275 132 K C -0.179 176.446 176.600 0.041 0.000 1.018 132 K CA -0.236 56.074 56.287 0.040 0.000 0.962 132 K CB 0.480 32.992 32.500 0.021 0.000 0.953 132 K HN 0.862 nan 8.250 nan 0.000 0.475 133 C N 0.506 119.830 119.300 0.040 0.000 3.170 133 C HA 0.548 5.008 4.460 -0.000 0.000 0.319 133 C C -1.502 173.493 174.990 0.008 0.000 1.260 133 C CA -1.398 57.631 59.018 0.018 0.000 1.374 133 C CB 0.236 27.983 27.740 0.013 0.000 1.739 133 C HN 0.503 nan 8.230 nan 0.000 0.479 134 L N 2.184 123.401 121.223 -0.010 0.000 2.295 134 L HA 0.717 5.056 4.340 -0.000 0.000 0.285 134 L C -0.347 176.511 176.870 -0.020 0.000 1.035 134 L CA -0.370 54.464 54.840 -0.010 0.000 0.806 134 L CB 1.237 43.282 42.059 -0.022 0.000 1.214 134 L HN 0.698 nan 8.230 nan 0.000 0.426 135 L N 5.321 126.548 121.223 0.007 0.000 2.316 135 L HA 0.489 4.829 4.340 -0.000 0.000 0.280 135 L C -0.254 176.620 176.870 0.006 0.000 1.006 135 L CA 0.133 54.964 54.840 -0.016 0.000 0.836 135 L CB 1.186 43.222 42.059 -0.039 0.000 1.221 135 L HN 0.370 nan 8.230 nan 0.000 0.418 136 I N 4.061 124.605 120.570 -0.044 0.000 2.297 136 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 136 I C -0.342 175.723 176.117 -0.087 0.000 1.033 136 I CA -0.685 60.579 61.300 -0.059 0.000 1.253 136 I CB 1.269 39.222 38.000 -0.078 0.000 1.396 136 I HN 0.177 nan 8.210 nan 0.000 0.476 137 V N 7.990 127.842 119.914 -0.103 0.000 2.385 137 V HA 0.339 4.459 4.120 -0.000 0.000 0.269 137 V C 0.346 176.405 176.094 -0.058 0.000 1.043 137 V CA -0.084 62.112 62.300 -0.173 0.000 0.906 137 V CB 0.936 32.506 31.823 -0.420 0.000 0.995 137 V HN 0.683 nan 8.190 nan 0.000 0.467 138 M N 3.509 123.124 119.600 0.025 0.000 2.777 138 M HA 0.492 4.972 4.480 -0.000 0.000 0.307 138 M C 0.186 176.637 176.300 0.252 0.000 1.228 138 M CA -0.723 54.634 55.300 0.096 0.000 0.871 138 M CB 1.599 34.228 32.600 0.048 0.000 1.721 138 M HN 0.725 nan 8.290 nan 0.000 0.487 139 E N 0.069 120.398 120.200 0.215 0.000 2.413 139 E HA 0.110 4.460 4.350 -0.000 0.000 0.263 139 E C -1.015 175.625 176.600 0.066 0.000 1.015 139 E CA -0.534 55.963 56.400 0.162 0.000 0.916 139 E CB 0.822 30.580 29.700 0.096 0.000 0.947 139 E HN 0.571 nan 8.360 nan 0.000 0.440 140 C N 4.910 124.186 119.300 -0.040 0.000 2.435 140 C HA 0.343 4.803 4.460 -0.000 0.000 0.375 140 C C -0.140 174.834 174.990 -0.026 0.000 1.281 140 C CA -0.530 58.459 59.018 -0.050 0.000 1.963 140 C CB -1.120 26.540 27.740 -0.132 0.000 2.490 140 C HN 0.685 nan 8.230 nan 0.000 0.557 141 L N 6.846 128.073 121.223 0.006 0.000 2.295 141 L HA 0.357 4.697 4.340 -0.000 0.000 0.281 141 L C 0.625 177.514 176.870 0.032 0.000 1.018 141 L CA -0.058 54.798 54.840 0.026 0.000 0.841 141 L CB 1.013 43.096 42.059 0.040 0.000 1.218 141 L HN 0.666 nan 8.230 nan 0.000 0.424 142 D N 2.389 122.808 120.400 0.032 0.000 2.346 142 D HA 0.004 4.644 4.640 -0.000 0.000 0.206 142 D C 1.889 178.222 176.300 0.056 0.000 1.001 142 D CA 0.566 54.586 54.000 0.033 0.000 0.871 142 D CB 0.758 41.569 40.800 0.017 0.000 0.943 142 D HN 0.762 nan 8.370 nan 0.000 0.518 143 G N 0.402 109.257 108.800 0.091 0.000 2.535 143 G HA2 0.128 4.088 3.960 -0.000 0.000 0.218 143 G HA3 0.128 4.088 3.960 -0.000 0.000 0.218 143 G C 0.953 175.940 174.900 0.145 0.000 1.122 143 G CA 0.807 45.983 45.100 0.126 0.000 0.769 143 G HN 0.539 nan 8.290 nan 0.000 0.549 144 G N -0.737 108.136 108.800 0.122 0.000 2.756 144 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.678 144 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.678 144 G C -0.449 174.525 174.900 0.124 0.000 1.349 144 G CA -0.400 44.764 45.100 0.106 0.000 0.847 144 G HN 0.445 nan 8.290 nan 0.000 0.548 145 E N -0.169 120.081 120.200 0.083 0.000 2.354 145 E HA 0.309 4.659 4.350 -0.000 0.000 0.269 145 E C 1.645 178.269 176.600 0.039 0.000 1.036 145 E CA -0.241 56.178 56.400 0.033 0.000 0.876 145 E CB 1.344 31.064 29.700 0.033 0.000 1.009 145 E HN 0.711 nan 8.360 nan 0.000 0.416 146 L N 3.302 124.455 121.223 -0.116 0.000 2.054 146 L HA -0.292 4.048 4.340 -0.000 0.000 0.220 146 L C 1.482 178.309 176.870 -0.072 0.000 1.081 146 L CA 1.987 56.724 54.840 -0.173 0.000 0.780 146 L CB -0.492 41.258 42.059 -0.515 0.000 0.893 146 L HN 0.685 nan 8.230 nan 0.000 0.438 147 F N -0.831 119.135 119.950 0.027 0.000 2.270 147 F HA -0.121 4.406 4.527 -0.000 0.000 0.295 147 F C 2.564 178.348 175.800 -0.028 0.000 1.087 147 F CA 0.687 58.675 58.000 -0.021 0.000 1.365 147 F CB -0.352 38.642 39.000 -0.009 0.000 1.056 147 F HN 0.261 nan 8.300 nan 0.000 0.506 148 S N 0.485 116.297 115.700 0.186 0.000 2.368 148 S HA -0.228 4.242 4.470 -0.000 0.000 0.224 148 S C 1.870 176.508 174.600 0.062 0.000 1.029 148 S CA 0.963 59.225 58.200 0.103 0.000 0.988 148 S CB -0.598 62.655 63.200 0.088 0.000 0.838 148 S HN 0.216 nan 8.310 nan 0.000 0.462 149 R N 2.047 122.593 120.500 0.076 0.000 2.134 149 R HA -0.063 4.277 4.340 -0.000 0.000 0.248 149 R C 2.023 178.309 176.300 -0.023 0.000 1.143 149 R CA 2.066 58.180 56.100 0.024 0.000 0.957 149 R CB -1.137 29.205 30.300 0.070 0.000 0.867 149 R HN 0.573 nan 8.270 nan 0.000 0.441 150 I N 0.143 120.698 120.570 -0.025 0.000 2.286 150 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 150 I C 2.502 178.555 176.117 -0.107 0.000 1.115 150 I CA 1.630 62.835 61.300 -0.158 0.000 1.392 150 I CB -0.435 37.391 38.000 -0.291 0.000 1.065 150 I HN 0.438 nan 8.210 nan 0.000 0.418 151 Q N 0.701 120.482 119.800 -0.032 0.000 2.500 151 Q HA -0.151 4.189 4.340 -0.000 0.000 0.213 151 Q C -0.425 175.565 176.000 -0.016 0.000 0.974 151 Q CA 0.972 56.763 55.803 -0.021 0.000 0.918 151 Q CB 0.235 28.981 28.738 0.012 0.000 0.980 151 Q HN 0.382 nan 8.270 nan 0.000 0.505 152 D N 0.640 121.029 120.400 -0.018 0.000 2.795 152 D HA 0.115 4.755 4.640 -0.000 0.000 0.335 152 D C -0.754 175.533 176.300 -0.021 0.000 1.262 152 D CA -0.155 53.837 54.000 -0.014 0.000 0.885 152 D CB 0.481 41.277 40.800 -0.007 0.000 1.047 152 D HN 0.295 nan 8.370 nan 0.000 0.500 153 R N -0.585 119.903 120.500 -0.019 0.000 2.782 153 R HA 0.502 4.842 4.340 -0.000 0.000 0.293 153 R C 0.172 176.471 176.300 -0.002 0.000 1.333 153 R CA -0.800 55.294 56.100 -0.011 0.000 1.479 153 R CB 0.258 30.555 30.300 -0.004 0.000 1.306 153 R HN 0.008 nan 8.270 nan 0.000 0.654 154 G N 1.740 110.538 108.800 -0.004 0.000 2.448 154 G HA2 0.320 4.280 3.960 -0.000 0.000 0.309 154 G HA3 0.320 4.280 3.960 -0.000 0.000 0.309 154 G C -1.068 173.831 174.900 -0.001 0.000 1.027 154 G CA -0.391 44.708 45.100 -0.002 0.000 1.104 154 G HN 0.685 nan 8.290 nan 0.000 0.428 155 D N 0.938 121.338 120.400 0.000 0.000 2.365 155 D HA 0.375 5.015 4.640 -0.000 0.000 0.235 155 D C -0.377 175.927 176.300 0.006 0.000 1.368 155 D CA -0.726 53.276 54.000 0.004 0.000 1.001 155 D CB 0.934 41.735 40.800 0.002 0.000 1.364 155 D HN 0.292 nan 8.370 nan 0.000 0.577 156 Q N 0.994 120.803 119.800 0.015 0.000 2.257 156 Q HA 0.746 5.086 4.340 -0.000 0.000 0.262 156 Q C -0.138 175.885 176.000 0.038 0.000 0.997 156 Q CA -1.194 54.620 55.803 0.018 0.000 0.873 156 Q CB 1.258 30.006 28.738 0.017 0.000 1.312 156 Q HN 0.615 nan 8.270 nan 0.000 0.450 157 A N 1.379 124.212 122.820 0.021 0.000 2.587 157 A HA 0.184 4.504 4.320 -0.000 0.000 0.233 157 A C -0.895 176.745 177.584 0.093 0.000 1.049 157 A CA 0.167 52.218 52.037 0.024 0.000 0.754 157 A CB -0.271 18.716 19.000 -0.022 0.000 0.977 157 A HN 0.613 nan 8.150 nan 0.000 0.509 158 F N 3.456 123.381 119.950 -0.041 0.000 2.361 158 F HA 0.501 5.028 4.527 -0.000 0.000 0.364 158 F C 0.746 176.526 175.800 -0.034 0.000 1.117 158 F CA -0.068 57.916 58.000 -0.026 0.000 1.071 158 F CB 1.105 40.100 39.000 -0.009 0.000 1.188 158 F HN 0.711 nan 8.300 nan 0.000 0.464 159 T N 0.955 115.181 114.554 -0.546 0.000 2.936 159 T HA 0.273 4.623 4.350 -0.000 0.000 0.282 159 T C 0.965 175.373 174.700 -0.487 0.000 1.003 159 T CA -0.632 61.236 62.100 -0.388 0.000 1.005 159 T CB 1.576 70.302 68.868 -0.237 0.000 1.097 159 T HN 0.742 nan 8.240 nan 0.000 0.532 160 E N -0.124 119.933 120.200 -0.239 0.000 2.153 160 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 160 E C 2.190 178.682 176.600 -0.180 0.000 0.988 160 E CA 0.806 57.149 56.400 -0.094 0.000 0.811 160 E CB 0.013 29.752 29.700 0.064 0.000 0.746 160 E HN 0.630 nan 8.360 nan 0.000 0.466 161 R N 1.216 121.577 120.500 -0.232 0.000 2.083 161 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 161 R C 2.091 178.207 176.300 -0.307 0.000 1.137 161 R CA 2.111 58.049 56.100 -0.271 0.000 0.951 161 R CB -0.256 29.924 30.300 -0.200 0.000 0.851 161 R HN 0.178 nan 8.270 nan 0.000 0.434 162 E N -0.754 119.247 120.200 -0.331 0.000 2.208 162 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 162 E C 1.675 178.131 176.600 -0.240 0.000 0.988 162 E CA 0.810 57.043 56.400 -0.279 0.000 0.828 162 E CB -0.094 29.435 29.700 -0.285 0.000 0.763 162 E HN 0.475 nan 8.360 nan 0.000 0.478 163 A N 0.607 123.224 122.820 -0.338 0.000 1.933 163 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 163 A C 2.295 179.868 177.584 -0.019 0.000 1.175 163 A CA 1.792 53.822 52.037 -0.012 0.000 0.628 163 A CB -0.768 18.303 19.000 0.118 0.000 0.814 163 A HN 0.344 nan 8.150 nan 0.000 0.444 164 S N -0.391 115.069 115.700 -0.400 0.000 2.355 164 S HA -0.199 4.271 4.470 -0.000 0.000 0.222 164 S C 1.841 176.219 174.600 -0.370 0.000 1.031 164 S CA 1.642 59.346 58.200 -0.827 0.000 0.993 164 S CB -0.396 62.022 63.200 -1.304 0.000 0.859 164 S HN 0.641 nan 8.310 nan 0.000 0.453 165 E N 0.499 120.544 120.200 -0.258 0.000 2.118 165 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 165 E C 1.976 178.546 176.600 -0.050 0.000 0.992 165 E CA 1.617 57.938 56.400 -0.133 0.000 0.804 165 E CB -0.235 29.412 29.700 -0.088 0.000 0.741 165 E HN 0.600 nan 8.360 nan 0.000 0.458 166 I N 0.163 120.736 120.570 0.005 0.000 2.233 166 I HA -0.223 3.947 4.170 -0.000 0.000 0.243 166 I C 2.229 178.372 176.117 0.043 0.000 1.093 166 I CA 0.624 61.959 61.300 0.058 0.000 1.380 166 I CB -0.156 37.936 38.000 0.153 0.000 1.067 166 I HN 0.179 nan 8.210 nan 0.000 0.413 167 M N 0.634 120.297 119.600 0.105 0.000 2.159 167 M HA -0.200 4.280 4.480 -0.000 0.000 0.263 167 M C 2.280 178.684 176.300 0.174 0.000 1.063 167 M CA 1.605 57.030 55.300 0.209 0.000 1.110 167 M CB -1.146 31.702 32.600 0.412 0.000 1.374 167 M HN 0.172 nan 8.290 nan 0.000 0.411 168 K N -0.318 120.101 120.400 0.031 0.000 2.103 168 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 168 K C 2.283 178.851 176.600 -0.054 0.000 1.048 168 K CA 1.795 58.077 56.287 -0.009 0.000 0.930 168 K CB -0.076 32.375 32.500 -0.081 0.000 0.716 168 K HN 0.153 nan 8.250 nan 0.000 0.444 169 S N 0.271 115.900 115.700 -0.118 0.000 2.355 169 S HA -0.057 4.413 4.470 -0.000 0.000 0.222 169 S C 1.847 176.181 174.600 -0.444 0.000 1.031 169 S CA 1.210 59.200 58.200 -0.349 0.000 0.993 169 S CB -0.213 62.862 63.200 -0.208 0.000 0.859 169 S HN 0.373 nan 8.310 nan 0.000 0.453 170 I N 1.077 121.528 120.570 -0.199 0.000 2.286 170 I HA -0.031 4.139 4.170 -0.000 0.000 0.245 170 I C 2.680 178.716 176.117 -0.134 0.000 1.104 170 I CA 1.019 62.214 61.300 -0.175 0.000 1.397 170 I CB -0.790 37.144 38.000 -0.110 0.000 1.072 170 I HN 0.416 nan 8.210 nan 0.000 0.417 171 G N 0.448 109.248 108.800 -0.000 0.000 2.450 171 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 171 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 171 G C 1.509 176.416 174.900 0.012 0.000 1.130 171 G CA 0.506 45.647 45.100 0.069 0.000 0.760 171 G HN 0.416 nan 8.290 nan 0.000 0.557 172 E N 0.558 120.735 120.200 -0.038 0.000 2.106 172 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 172 E C 2.944 179.571 176.600 0.045 0.000 0.984 172 E CA 0.678 57.084 56.400 0.010 0.000 0.806 172 E CB -0.164 29.546 29.700 0.016 0.000 0.750 172 E HN 0.427 nan 8.360 nan 0.000 0.458 173 A N 1.660 124.461 122.820 -0.031 0.000 1.877 173 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 173 A C 2.131 179.730 177.584 0.025 0.000 1.186 173 A CA 1.121 53.184 52.037 0.043 0.000 0.620 173 A CB -0.375 18.613 19.000 -0.021 0.000 0.822 173 A HN 0.105 nan 8.150 nan 0.000 0.443 174 I N -0.125 120.383 120.570 -0.103 0.000 2.315 174 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 174 I C 2.541 178.490 176.117 -0.280 0.000 1.117 174 I CA 1.614 62.758 61.300 -0.259 0.000 1.404 174 I CB -1.514 36.250 38.000 -0.393 0.000 1.071 174 I HN 0.553 nan 8.210 nan 0.000 0.419 175 Q N -0.086 119.652 119.800 -0.103 0.000 2.170 175 Q HA -0.256 4.084 4.340 -0.000 0.000 0.203 175 Q C 2.361 178.401 176.000 0.068 0.000 0.976 175 Q CA 1.545 57.341 55.803 -0.011 0.000 0.858 175 Q CB -0.162 28.616 28.738 0.067 0.000 0.907 175 Q HN 0.501 nan 8.270 nan 0.000 0.433 176 Y N 0.529 120.837 120.300 0.012 0.000 2.263 176 Y HA -0.136 4.414 4.550 -0.000 0.000 0.292 176 Y C 1.719 177.661 175.900 0.070 0.000 1.130 176 Y CA 1.247 59.374 58.100 0.045 0.000 1.179 176 Y CB -0.030 38.459 38.460 0.047 0.000 0.998 176 Y HN 0.079 nan 8.280 nan 0.000 0.532 177 L N -1.114 120.156 121.223 0.079 0.000 2.093 177 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 177 L C 2.220 179.165 176.870 0.125 0.000 1.085 177 L CA 1.603 56.502 54.840 0.098 0.000 0.755 177 L CB -0.698 41.476 42.059 0.191 0.000 0.904 177 L HN 0.371 nan 8.230 nan 0.000 0.435 178 H N -1.147 117.894 119.070 -0.048 0.000 2.436 178 H HA -0.067 4.489 4.556 -0.000 0.000 0.294 178 H C 2.441 177.718 175.328 -0.086 0.000 1.048 178 H CA 1.007 57.019 56.048 -0.060 0.000 1.353 178 H CB 0.323 30.063 29.762 -0.038 0.000 1.414 178 H HN 0.356 nan 8.280 nan 0.000 0.536 179 S N 1.237 116.945 115.700 0.014 0.000 2.555 179 S HA -0.044 4.426 4.470 -0.000 0.000 0.230 179 S C 1.482 176.000 174.600 -0.137 0.000 0.978 179 S CA 0.490 58.655 58.200 -0.060 0.000 0.934 179 S CB -0.533 62.625 63.200 -0.069 0.000 0.766 179 S HN 0.568 nan 8.310 nan 0.000 0.533 180 I N -2.757 117.702 120.570 -0.185 0.000 3.817 180 I HA 0.493 4.663 4.170 -0.000 0.000 0.325 180 I C -0.493 175.574 176.117 -0.083 0.000 1.550 180 I CA -0.747 60.454 61.300 -0.166 0.000 1.100 180 I CB -0.913 36.920 38.000 -0.278 0.000 1.216 180 I HN 0.057 nan 8.210 nan 0.000 0.481 181 N N 1.457 120.120 118.700 -0.061 0.000 2.780 181 N HA -0.124 4.616 4.740 -0.000 0.000 0.248 181 N C -0.669 174.825 175.510 -0.028 0.000 1.102 181 N CA 0.676 53.691 53.050 -0.059 0.000 0.697 181 N CB -1.328 37.128 38.487 -0.053 0.000 1.028 181 N HN 0.538 nan 8.380 nan 0.000 0.554 182 I N 0.130 120.711 120.570 0.018 0.000 2.530 182 I HA 0.689 4.859 4.170 -0.000 0.000 0.297 182 I C 0.142 176.323 176.117 0.107 0.000 1.011 182 I CA -0.920 60.424 61.300 0.074 0.000 1.107 182 I CB 1.799 39.885 38.000 0.143 0.000 1.285 182 I HN 0.137 nan 8.210 nan 0.000 0.436 183 A N 4.053 126.919 122.820 0.076 0.000 2.342 183 A HA 0.349 4.669 4.320 -0.000 0.000 0.323 183 A C 0.357 178.000 177.584 0.098 0.000 1.125 183 A CA -0.457 51.641 52.037 0.101 0.000 0.785 183 A CB 0.691 19.692 19.000 0.002 0.000 1.221 183 A HN 0.909 nan 8.150 nan 0.000 0.463 184 H N 2.086 121.156 119.070 -0.000 0.000 2.372 184 H HA -0.020 4.536 4.556 -0.000 0.000 0.301 184 H C 0.676 175.973 175.328 -0.052 0.000 1.065 184 H CA 1.782 57.750 56.048 -0.132 0.000 1.364 184 H CB 0.082 29.687 29.762 -0.263 0.000 1.406 184 H HN 0.910 nan 8.280 nan 0.000 0.521 185 R N -0.300 120.268 120.500 0.113 0.000 4.024 185 R HA -0.214 4.126 4.340 -0.000 0.000 0.391 185 R C -0.415 175.892 176.300 0.011 0.000 1.157 185 R CA 1.367 57.492 56.100 0.042 0.000 1.215 185 R CB -1.601 28.706 30.300 0.013 0.000 1.738 185 R HN 0.354 nan 8.270 nan 0.000 0.566 186 D N 0.072 120.603 120.400 0.218 0.000 2.908 186 D HA 0.164 4.804 4.640 -0.000 0.000 0.361 186 D C -0.849 175.634 176.300 0.304 0.000 1.416 186 D CA -0.138 53.969 54.000 0.178 0.000 0.796 186 D CB 0.805 41.708 40.800 0.172 0.000 1.185 186 D HN -0.046 nan 8.370 nan 0.000 0.451 187 V N 3.290 123.278 119.914 0.124 0.000 2.326 187 V HA 0.194 4.314 4.120 -0.000 0.000 0.249 187 V C 0.490 176.547 176.094 -0.061 0.000 1.114 187 V CA 0.264 62.458 62.300 -0.176 0.000 1.028 187 V CB -0.259 31.406 31.823 -0.263 0.000 1.170 187 V HN 0.201 nan 8.190 nan 0.000 0.494 188 K N 4.470 124.850 120.400 -0.033 0.000 2.433 188 K HA 0.640 4.960 4.320 -0.000 0.000 0.252 188 K C -2.655 173.935 176.600 -0.016 0.000 1.015 188 K CA -2.008 54.285 56.287 0.011 0.000 0.860 188 K CB 1.894 34.426 32.500 0.054 0.000 1.359 188 K HN -0.032 nan 8.250 nan 0.000 0.452 189 P HA -0.237 nan 4.420 nan 0.000 0.216 189 P C 0.631 177.905 177.300 -0.043 0.000 1.153 189 P CA 1.452 64.517 63.100 -0.058 0.000 0.858 189 P CB 0.045 31.827 31.700 0.137 0.000 0.789 190 E N -1.080 119.139 120.200 0.032 0.000 2.463 190 E HA -0.129 4.221 4.350 -0.000 0.000 0.201 190 E C 0.560 177.173 176.600 0.021 0.000 1.045 190 E CA 0.839 57.261 56.400 0.037 0.000 0.872 190 E CB -0.961 28.779 29.700 0.067 0.000 0.797 190 E HN 0.360 nan 8.360 nan 0.000 0.538 191 N N 0.374 119.070 118.700 -0.006 0.000 2.204 191 N HA 0.185 4.925 4.740 -0.000 0.000 0.219 191 N C -0.417 175.046 175.510 -0.079 0.000 1.151 191 N CA 0.044 53.090 53.050 -0.006 0.000 0.867 191 N CB 0.836 39.337 38.487 0.023 0.000 1.043 191 N HN 0.131 nan 8.380 nan 0.000 0.516 192 L N 1.720 122.870 121.223 -0.122 0.000 2.324 192 L HA 0.469 4.809 4.340 -0.000 0.000 0.274 192 L C -0.510 176.243 176.870 -0.195 0.000 1.012 192 L CA -0.223 54.504 54.840 -0.189 0.000 0.859 192 L CB 1.324 43.225 42.059 -0.263 0.000 1.224 192 L HN -0.244 nan 8.230 nan 0.000 0.429 193 L N 1.854 122.984 121.223 -0.154 0.000 2.330 193 L HA 0.521 4.861 4.340 -0.000 0.000 0.271 193 L C -0.685 176.073 176.870 -0.187 0.000 1.013 193 L CA -0.963 53.810 54.840 -0.112 0.000 0.816 193 L CB 1.787 43.837 42.059 -0.015 0.000 1.287 193 L HN 0.307 nan 8.230 nan 0.000 0.435 194 Y N 0.108 120.404 120.300 -0.007 0.000 2.301 194 Y HA 0.071 4.621 4.550 -0.000 0.000 0.325 194 Y C 1.705 177.608 175.900 0.005 0.000 1.203 194 Y CA -0.074 58.026 58.100 0.000 0.000 1.255 194 Y CB 1.590 40.048 38.460 -0.004 0.000 1.232 194 Y HN 0.734 nan 8.280 nan 0.000 0.501 195 T N -1.607 113.070 114.554 0.205 0.000 2.639 195 T HA -0.047 4.303 4.350 -0.000 0.000 0.261 195 T C 0.744 175.497 174.700 0.088 0.000 1.053 195 T CA 1.191 63.356 62.100 0.108 0.000 1.158 195 T CB -0.530 68.390 68.868 0.086 0.000 0.863 195 T HN 0.544 nan 8.240 nan 0.000 0.413 196 S N -0.458 115.296 115.700 0.090 0.000 2.751 196 S HA 0.598 5.068 4.470 -0.000 0.000 0.310 196 S C 0.543 175.156 174.600 0.021 0.000 1.128 196 S CA -1.117 57.108 58.200 0.043 0.000 0.931 196 S CB 1.931 65.142 63.200 0.018 0.000 1.177 196 S HN 0.022 nan 8.310 nan 0.000 0.530 197 K N 0.341 120.738 120.400 -0.004 0.000 2.228 197 K HA 0.173 4.493 4.320 -0.000 0.000 0.202 197 K C 0.666 177.228 176.600 -0.063 0.000 1.051 197 K CA 0.388 56.655 56.287 -0.034 0.000 0.960 197 K CB -0.377 32.112 32.500 -0.019 0.000 0.743 197 K HN 0.533 nan 8.250 nan 0.000 0.458 198 R N 1.265 121.739 120.500 -0.043 0.000 2.740 198 R HA -0.078 4.262 4.340 -0.000 0.000 0.263 198 R C -1.473 174.778 176.300 -0.082 0.000 0.997 198 R CA -0.590 55.482 56.100 -0.047 0.000 1.108 198 R CB -0.083 30.202 30.300 -0.025 0.000 0.969 198 R HN -0.008 nan 8.270 nan 0.000 0.431 199 P HA -0.075 nan 4.420 nan 0.000 0.234 199 P C -0.236 177.029 177.300 -0.059 0.000 1.167 199 P CA 1.230 64.279 63.100 -0.084 0.000 0.763 199 P CB 0.086 31.753 31.700 -0.054 0.000 0.835 200 N N -0.105 118.574 118.700 -0.034 0.000 2.422 200 N HA 0.123 4.863 4.740 -0.000 0.000 0.181 200 N C 0.635 176.161 175.510 0.028 0.000 1.080 200 N CA -0.316 52.733 53.050 -0.002 0.000 0.893 200 N CB -0.085 38.402 38.487 -0.000 0.000 0.973 200 N HN 0.054 nan 8.380 nan 0.000 0.456 201 A N 1.917 124.746 122.820 0.015 0.000 2.567 201 A HA 0.132 4.452 4.320 -0.000 0.000 0.240 201 A C 0.459 178.203 177.584 0.265 0.000 1.053 201 A CA -0.005 52.099 52.037 0.111 0.000 0.755 201 A CB -0.404 18.649 19.000 0.088 0.000 0.978 201 A HN 0.420 nan 8.150 nan 0.000 0.507 202 I N 1.294 122.002 120.570 0.229 0.000 2.577 202 I HA 0.655 4.825 4.170 -0.000 0.000 0.300 202 I C -0.239 175.970 176.117 0.153 0.000 0.990 202 I CA -0.969 60.463 61.300 0.220 0.000 1.283 202 I CB 1.020 39.080 38.000 0.100 0.000 1.411 202 I HN 0.549 nan 8.210 nan 0.000 0.515 203 L N 5.827 127.036 121.223 -0.023 0.000 2.375 203 L HA 0.528 4.868 4.340 -0.000 0.000 0.271 203 L C -0.507 176.301 176.870 -0.103 0.000 1.107 203 L CA 0.300 54.916 54.840 -0.373 0.000 0.806 203 L CB 0.586 42.334 42.059 -0.519 0.000 1.146 203 L HN 0.699 nan 8.230 nan 0.000 0.447 204 K N 3.951 124.269 120.400 -0.136 0.000 2.508 204 K HA 0.420 4.740 4.320 -0.000 0.000 0.260 204 K C -1.729 174.842 176.600 -0.049 0.000 0.949 204 K CA -1.025 55.246 56.287 -0.026 0.000 0.834 204 K CB 2.380 34.891 32.500 0.019 0.000 1.365 204 K HN 0.410 nan 8.250 nan 0.000 0.437 205 L N 1.797 123.014 121.223 -0.011 0.000 2.312 205 L HA 0.383 4.723 4.340 -0.000 0.000 0.281 205 L C -0.116 176.810 176.870 0.093 0.000 1.070 205 L CA 0.503 55.310 54.840 -0.054 0.000 0.805 205 L CB 1.284 43.255 42.059 -0.145 0.000 1.174 205 L HN 0.851 nan 8.230 nan 0.000 0.434 206 T N -0.300 114.308 114.554 0.091 0.000 2.888 206 T HA 0.617 4.967 4.350 -0.000 0.000 0.288 206 T C -0.906 173.976 174.700 0.303 0.000 1.063 206 T CA -0.573 61.680 62.100 0.255 0.000 1.010 206 T CB 1.250 70.228 68.868 0.183 0.000 1.214 206 T HN 0.618 nan 8.240 nan 0.000 0.533 207 D N -0.221 120.410 120.400 0.384 0.000 3.729 207 D HA -0.124 4.516 4.640 -0.000 0.000 0.242 207 D C -0.885 175.506 176.300 0.152 0.000 1.091 207 D CA 0.331 54.502 54.000 0.286 0.000 1.096 207 D CB -1.520 39.401 40.800 0.201 0.000 0.901 207 D HN 0.493 nan 8.370 nan 0.000 0.416 208 F N 0.172 120.160 119.950 0.064 0.000 2.701 208 F HA 0.343 4.870 4.527 -0.000 0.000 0.295 208 F C 2.105 177.847 175.800 -0.097 0.000 1.165 208 F CA -0.021 57.926 58.000 -0.087 0.000 1.399 208 F CB 0.545 39.548 39.000 0.005 0.000 0.996 208 F HN 0.410 nan 8.300 nan 0.000 0.513 209 G N -1.314 107.471 108.800 -0.025 0.000 2.920 209 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.208 209 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.208 209 G C 0.930 175.561 174.900 -0.447 0.000 1.159 209 G CA 0.326 45.301 45.100 -0.209 0.000 0.784 209 G HN 0.333 nan 8.290 nan 0.000 0.535 210 F N 0.621 120.506 119.950 -0.109 0.000 2.706 210 F HA 0.513 5.040 4.527 -0.000 0.000 0.313 210 F C 1.568 177.298 175.800 -0.117 0.000 1.096 210 F CA -1.105 56.832 58.000 -0.105 0.000 1.219 210 F CB 0.347 39.278 39.000 -0.114 0.000 1.051 210 F HN 0.104 nan 8.300 nan 0.000 0.568 211 A N 1.373 124.191 122.820 -0.003 0.000 2.520 211 A HA 0.362 4.682 4.320 -0.000 0.000 0.235 211 A C 0.261 177.888 177.584 0.070 0.000 1.065 211 A CA 0.316 52.365 52.037 0.019 0.000 0.764 211 A CB 0.152 19.236 19.000 0.140 0.000 1.002 211 A HN 0.319 nan 8.150 nan 0.000 0.502 212 K N 1.193 121.632 120.400 0.064 0.000 2.501 212 K HA 0.270 4.590 4.320 -0.000 0.000 0.252 212 K C -0.965 175.658 176.600 0.037 0.000 0.934 212 K CA -0.494 55.823 56.287 0.050 0.000 0.797 212 K CB 2.147 34.670 32.500 0.039 0.000 1.270 212 K HN 0.865 nan 8.250 nan 0.000 0.431 213 E N 0.767 120.986 120.200 0.032 0.000 2.384 213 E HA -0.033 4.317 4.350 -0.000 0.000 0.266 213 E C 0.573 177.163 176.600 -0.017 0.000 1.012 213 E CA 0.267 56.674 56.400 0.012 0.000 0.901 213 E CB 0.659 30.369 29.700 0.018 0.000 0.967 213 E HN 0.568 nan 8.360 nan 0.000 0.435 214 T N -0.572 113.948 114.554 -0.056 0.000 3.163 214 T HA 0.096 4.446 4.350 -0.000 0.000 0.252 214 T C 0.566 175.222 174.700 -0.074 0.000 1.056 214 T CA -0.326 61.705 62.100 -0.114 0.000 0.947 214 T CB 0.386 69.118 68.868 -0.227 0.000 1.016 214 T HN 0.207 nan 8.240 nan 0.000 0.554 215 T N 0.518 115.054 114.554 -0.030 0.000 2.887 215 T HA 0.635 4.985 4.350 -0.000 0.000 0.292 215 T C -0.524 174.179 174.700 0.005 0.000 1.087 215 T CA -0.495 61.596 62.100 -0.014 0.000 1.009 215 T CB 2.132 70.989 68.868 -0.019 0.000 1.203 215 T HN 0.206 nan 8.240 nan 0.000 0.518 230 V N 3.493 123.161 119.914 -0.411 0.000 2.406 230 V HA 0.851 4.971 4.120 -0.000 0.000 0.272 230 V C 0.501 176.518 176.094 -0.128 0.000 1.043 230 V CA 0.052 62.132 62.300 -0.368 0.000 0.915 230 V CB 0.633 32.212 31.823 -0.405 0.000 0.988 230 V HN 0.461 nan 8.190 nan 0.000 0.466 231 A N 8.634 131.398 122.820 -0.093 0.000 2.407 231 A HA 0.544 4.864 4.320 -0.000 0.000 0.248 231 A C -1.071 176.497 177.584 -0.027 0.000 1.082 231 A CA -0.843 51.171 52.037 -0.037 0.000 0.785 231 A CB 0.091 19.075 19.000 -0.026 0.000 1.020 231 A HN 0.819 nan 8.150 nan 0.000 0.489 232 P HA -0.158 nan 4.420 nan 0.000 0.225 232 P C 0.500 177.805 177.300 0.008 0.000 1.148 232 P CA 1.442 64.544 63.100 0.004 0.000 0.779 232 P CB 0.128 31.838 31.700 0.016 0.000 0.780 233 E N -0.161 120.043 120.200 0.007 0.000 2.112 233 E HA -0.026 4.324 4.350 -0.000 0.000 0.190 233 E C 1.572 178.173 176.600 0.002 0.000 0.979 233 E CA 0.439 56.847 56.400 0.014 0.000 0.814 233 E CB -0.645 29.060 29.700 0.009 0.000 0.762 233 E HN 0.033 nan 8.360 nan 0.000 0.460 234 V N 2.320 122.223 119.914 -0.017 0.000 3.110 234 V HA 0.218 4.338 4.120 -0.000 0.000 0.368 234 V C -0.471 175.604 176.094 -0.032 0.000 1.332 234 V CA -0.107 62.177 62.300 -0.027 0.000 1.287 234 V CB -0.192 31.605 31.823 -0.043 0.000 1.277 234 V HN 0.153 nan 8.190 nan 0.000 0.502 241 D N 1.155 121.578 120.400 0.038 0.000 2.183 241 D HA -0.044 4.596 4.640 -0.000 0.000 0.205 241 D C 1.375 177.625 176.300 -0.084 0.000 0.962 241 D CA 1.169 55.147 54.000 -0.037 0.000 0.849 241 D CB 0.283 41.051 40.800 -0.054 0.000 0.978 241 D HN 0.458 nan 8.370 nan 0.000 0.488 242 K N 0.805 121.058 120.400 -0.246 0.000 2.057 242 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 242 K C 2.127 178.702 176.600 -0.042 0.000 1.049 242 K CA 1.362 57.450 56.287 -0.332 0.000 0.931 242 K CB -0.088 31.988 32.500 -0.706 0.000 0.714 242 K HN 0.091 nan 8.250 nan 0.000 0.440 243 S N 0.370 116.061 115.700 -0.016 0.000 2.507 243 S HA -0.145 4.325 4.470 -0.000 0.000 0.235 243 S C 2.179 176.831 174.600 0.088 0.000 0.988 243 S CA 0.983 59.224 58.200 0.067 0.000 0.944 243 S CB -0.606 62.649 63.200 0.092 0.000 0.762 243 S HN 0.432 nan 8.310 nan 0.000 0.526 244 C N 1.627 120.962 119.300 0.057 0.000 2.492 244 C HA 0.059 4.519 4.460 -0.000 0.000 0.279 244 C C 2.139 177.191 174.990 0.103 0.000 1.335 244 C CA 0.742 59.791 59.018 0.052 0.000 1.734 244 C CB -1.277 26.462 27.740 -0.003 0.000 2.027 244 C HN 0.512 nan 8.230 nan 0.000 0.496 245 D N 0.790 121.253 120.400 0.106 0.000 2.221 245 D HA -0.105 4.535 4.640 -0.000 0.000 0.204 245 D C 2.168 178.490 176.300 0.037 0.000 0.982 245 D CA 1.233 55.286 54.000 0.087 0.000 0.857 245 D CB -0.259 40.633 40.800 0.153 0.000 0.934 245 D HN 0.429 nan 8.370 nan 0.000 0.475 246 M N -0.922 118.723 119.600 0.075 0.000 2.193 246 M HA -0.072 4.408 4.480 -0.000 0.000 0.265 246 M C 2.146 178.484 176.300 0.063 0.000 1.071 246 M CA 0.611 55.916 55.300 0.010 0.000 1.140 246 M CB -1.206 31.428 32.600 0.055 0.000 1.369 246 M HN 0.296 nan 8.290 nan 0.000 0.423 247 W N 1.742 123.016 121.300 -0.043 0.000 2.338 247 W HA -0.200 4.460 4.660 -0.000 0.000 0.304 247 W C 1.949 178.443 176.519 -0.041 0.000 1.212 247 W CA 1.948 59.271 57.345 -0.035 0.000 1.264 247 W CB -0.472 28.967 29.460 -0.036 0.000 1.142 247 W HN 0.218 nan 8.180 nan 0.000 0.512 248 S N 1.407 117.226 115.700 0.199 0.000 2.359 248 S HA -0.233 4.237 4.470 -0.000 0.000 0.224 248 S C 1.742 176.316 174.600 -0.043 0.000 1.035 248 S CA 1.633 59.882 58.200 0.083 0.000 1.018 248 S CB -0.896 62.342 63.200 0.063 0.000 0.876 248 S HN 0.132 nan 8.310 nan 0.000 0.448 249 L N 1.681 122.844 121.223 -0.100 0.000 2.127 249 L HA -0.045 4.295 4.340 -0.000 0.000 0.211 249 L C 2.433 179.251 176.870 -0.087 0.000 1.089 249 L CA 1.671 56.419 54.840 -0.153 0.000 0.757 249 L CB -1.418 40.407 42.059 -0.389 0.000 0.899 249 L HN 0.402 nan 8.230 nan 0.000 0.434 250 G N -1.834 106.887 108.800 -0.131 0.000 2.394 250 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.215 250 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.215 250 G C 1.631 176.438 174.900 -0.154 0.000 1.165 250 G CA 0.831 45.848 45.100 -0.137 0.000 0.784 250 G HN 0.262 nan 8.290 nan 0.000 0.535 251 V N 1.098 120.858 119.914 -0.257 0.000 2.295 251 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 251 V C 2.767 178.890 176.094 0.048 0.000 1.049 251 V CA 1.492 63.682 62.300 -0.184 0.000 1.024 251 V CB -0.370 31.358 31.823 -0.158 0.000 0.648 251 V HN 0.375 nan 8.190 nan 0.000 0.447 252 I N -0.764 119.853 120.570 0.079 0.000 2.179 252 I HA -0.341 3.829 4.170 -0.000 0.000 0.242 252 I C 2.535 178.807 176.117 0.258 0.000 1.088 252 I CA 2.141 63.557 61.300 0.194 0.000 1.357 252 I CB -0.288 37.770 38.000 0.097 0.000 1.051 252 I HN 0.321 nan 8.210 nan 0.000 0.409 253 M N -0.251 119.470 119.600 0.201 0.000 2.082 253 M HA -0.326 4.154 4.480 -0.000 0.000 0.258 253 M C 2.446 178.893 176.300 0.246 0.000 1.069 253 M CA 2.094 57.534 55.300 0.233 0.000 1.102 253 M CB -0.364 32.351 32.600 0.193 0.000 1.336 253 M HN 0.211 nan 8.290 nan 0.000 0.404 254 Y N 1.064 121.437 120.300 0.122 0.000 2.030 254 Y HA -0.303 4.247 4.550 -0.000 0.000 0.274 254 Y C 1.914 177.876 175.900 0.102 0.000 1.153 254 Y CA 2.550 60.758 58.100 0.180 0.000 1.115 254 Y CB -0.602 37.853 38.460 -0.009 0.000 0.969 254 Y HN 0.252 nan 8.280 nan 0.000 0.488 255 I N -0.066 120.694 120.570 0.318 0.000 2.145 255 I HA -0.384 3.786 4.170 -0.000 0.000 0.244 255 I C 2.551 178.658 176.117 -0.017 0.000 1.075 255 I CA 1.485 62.820 61.300 0.058 0.000 1.332 255 I CB -0.646 37.335 38.000 -0.031 0.000 1.033 255 I HN 0.345 nan 8.210 nan 0.000 0.410 256 L N 0.421 121.776 121.223 0.221 0.000 2.353 256 L HA -0.158 4.182 4.340 -0.000 0.000 0.220 256 L C 2.072 179.080 176.870 0.231 0.000 1.133 256 L CA 1.683 56.736 54.840 0.355 0.000 0.798 256 L CB -0.129 42.188 42.059 0.430 0.000 0.922 256 L HN 0.370 nan 8.230 nan 0.000 0.445 257 L N -1.613 119.601 121.223 -0.014 0.000 2.590 257 L HA -0.017 4.323 4.340 -0.000 0.000 0.227 257 L C 1.973 178.531 176.870 -0.519 0.000 1.099 257 L CA 0.273 54.968 54.840 -0.243 0.000 0.872 257 L CB 0.342 42.137 42.059 -0.440 0.000 1.088 257 L HN 0.456 nan 8.230 nan 0.000 0.479 258 C N -4.407 114.586 119.300 -0.512 0.000 4.304 258 C HA 0.633 5.093 4.460 -0.000 0.000 0.455 258 C C 1.514 176.322 174.990 -0.303 0.000 1.625 258 C CA 0.160 58.843 59.018 -0.557 0.000 2.132 258 C CB 0.631 27.794 27.740 -0.962 0.000 3.225 258 C HN 0.536 nan 8.230 nan 0.000 0.669 259 G N 0.612 109.246 108.800 -0.277 0.000 2.195 259 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.224 259 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.224 259 G C -0.291 174.606 174.900 -0.006 0.000 0.990 259 G CA 0.610 45.628 45.100 -0.137 0.000 0.639 259 G HN 1.440 nan 8.290 nan 0.000 0.514 260 Y N -1.683 118.634 120.300 0.029 0.000 2.638 260 Y HA 0.833 5.383 4.550 -0.000 0.000 0.339 260 Y C -2.880 173.182 175.900 0.269 0.000 1.084 260 Y CA -3.214 54.950 58.100 0.107 0.000 1.068 260 Y CB 0.418 38.962 38.460 0.140 0.000 1.294 260 Y HN 0.025 nan 8.280 nan 0.000 0.480 261 P HA 0.152 nan 4.420 nan 0.000 0.272 261 P C -2.105 175.142 177.300 -0.088 0.000 1.223 261 P CA -1.484 61.706 63.100 0.150 0.000 0.784 261 P CB 0.718 32.520 31.700 0.170 0.000 0.923 262 P HA -0.008 nan 4.420 nan 0.000 0.225 262 P C -0.404 176.104 177.300 -1.320 0.000 1.156 262 P CA 1.199 63.317 63.100 -1.636 0.000 0.787 262 P CB 0.201 30.421 31.700 -2.466 0.000 0.802 263 F N 0.167 119.845 119.950 -0.452 0.000 2.518 263 F HA 0.452 4.979 4.527 -0.000 0.000 0.323 263 F C 0.489 176.158 175.800 -0.218 0.000 1.129 263 F CA -1.103 56.665 58.000 -0.387 0.000 0.920 263 F CB 1.468 40.348 39.000 -0.200 0.000 1.160 263 F HN -0.093 nan 8.300 nan 0.000 0.440 264 Y N -0.337 120.056 120.300 0.156 0.000 3.097 264 Y HA 0.810 5.360 4.550 -0.000 0.000 0.291 264 Y C -0.724 175.222 175.900 0.077 0.000 1.799 264 Y CA -1.224 56.937 58.100 0.102 0.000 1.074 264 Y CB 1.358 39.863 38.460 0.076 0.000 1.789 264 Y HN 0.443 nan 8.280 nan 0.000 0.446 265 S N -0.377 115.595 115.700 0.453 0.000 2.794 265 S HA 0.393 4.863 4.470 -0.000 0.000 0.299 265 S C -1.151 173.529 174.600 0.134 0.000 1.179 265 S CA -0.539 57.813 58.200 0.254 0.000 0.838 265 S CB 0.727 64.009 63.200 0.138 0.000 1.206 265 S HN 0.965 nan 8.310 nan 0.000 0.523 273 P HA 0.099 nan 4.420 nan 0.000 0.221 273 P C 1.549 178.850 177.300 0.000 0.000 1.145 273 P CA 1.857 64.956 63.100 -0.002 0.000 0.795 273 P CB -0.832 30.866 31.700 -0.002 0.000 0.775 274 G N -0.117 108.692 108.800 0.015 0.000 2.394 274 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.215 274 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.215 274 G C 1.599 176.512 174.900 0.023 0.000 1.165 274 G CA 0.706 45.819 45.100 0.022 0.000 0.784 274 G HN 0.225 nan 8.290 nan 0.000 0.535 275 M N -0.127 119.493 119.600 0.032 0.000 2.123 275 M HA 0.093 4.573 4.480 -0.000 0.000 0.263 275 M C 2.562 178.846 176.300 -0.026 0.000 1.069 275 M CA 1.602 56.920 55.300 0.030 0.000 1.133 275 M CB -0.167 32.471 32.600 0.064 0.000 1.356 275 M HN 0.156 nan 8.290 nan 0.000 0.415 276 K N -0.546 119.833 120.400 -0.034 0.000 2.052 276 K HA -0.217 4.103 4.320 -0.000 0.000 0.215 276 K C 1.720 178.264 176.600 -0.092 0.000 1.053 276 K CA 2.618 58.861 56.287 -0.073 0.000 0.934 276 K CB -0.324 32.144 32.500 -0.053 0.000 0.717 276 K HN 0.400 nan 8.250 nan 0.000 0.450 277 T N -0.198 114.322 114.554 -0.056 0.000 2.643 277 T HA -0.138 4.212 4.350 -0.000 0.000 0.264 277 T C 1.738 176.403 174.700 -0.058 0.000 1.045 277 T CA 1.418 63.486 62.100 -0.052 0.000 1.155 277 T CB -0.216 68.638 68.868 -0.025 0.000 0.863 277 T HN 0.261 nan 8.240 nan 0.000 0.420 278 R N 0.095 120.580 120.500 -0.024 0.000 2.174 278 R HA -0.139 4.201 4.340 -0.000 0.000 0.253 278 R C 2.288 178.551 176.300 -0.062 0.000 1.165 278 R CA 1.481 57.595 56.100 0.024 0.000 0.984 278 R CB -0.508 29.841 30.300 0.082 0.000 0.873 278 R HN 0.464 nan 8.270 nan 0.000 0.456 279 I N -0.619 119.774 120.570 -0.294 0.000 2.233 279 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 279 I C 2.476 178.375 176.117 -0.362 0.000 1.093 279 I CA 1.051 61.940 61.300 -0.686 0.000 1.380 279 I CB -0.243 37.383 38.000 -0.622 0.000 1.067 279 I HN 0.110 nan 8.210 nan 0.000 0.413 280 R N 0.245 120.605 120.500 -0.232 0.000 2.127 280 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 280 R C 1.682 177.933 176.300 -0.082 0.000 1.134 280 R CA 1.145 57.148 56.100 -0.162 0.000 0.975 280 R CB -0.039 30.186 30.300 -0.126 0.000 0.865 280 R HN 0.278 nan 8.270 nan 0.000 0.447 281 M N -0.531 119.043 119.600 -0.044 0.000 2.505 281 M HA 0.145 4.625 4.480 -0.000 0.000 0.230 281 M C 0.914 177.269 176.300 0.091 0.000 1.153 281 M CA 0.261 55.571 55.300 0.016 0.000 0.997 281 M CB -0.003 32.608 32.600 0.018 0.000 1.606 281 M HN 0.282 nan 8.290 nan 0.000 0.481 282 G N 1.806 110.687 108.800 0.135 0.000 2.352 282 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.295 282 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.295 282 G C 0.155 175.325 174.900 0.449 0.000 0.991 282 G CA 0.375 45.690 45.100 0.358 0.000 0.796 282 G HN 0.597 nan 8.290 nan 0.000 0.511 283 Q N -0.452 119.539 119.800 0.318 0.000 2.301 283 Q HA 0.479 4.819 4.340 -0.000 0.000 0.262 283 Q C 0.155 176.335 176.000 0.300 0.000 1.168 283 Q CA 0.155 56.086 55.803 0.212 0.000 0.908 283 Q CB 0.051 28.854 28.738 0.108 0.000 1.348 283 Q HN 0.826 nan 8.270 nan 0.000 0.441 284 Y N -0.545 119.679 120.300 -0.127 0.000 2.853 284 Y HA 0.649 5.199 4.550 -0.000 0.000 0.326 284 Y C -1.211 174.445 175.900 -0.407 0.000 1.384 284 Y CA -1.361 56.497 58.100 -0.404 0.000 1.077 284 Y CB 1.430 39.351 38.460 -0.898 0.000 1.395 284 Y HN 0.331 nan 8.280 nan 0.000 0.451 285 E N 0.013 119.875 120.200 -0.563 0.000 2.445 285 E HA 0.397 4.747 4.350 -0.000 0.000 0.279 285 E C -2.115 174.053 176.600 -0.719 0.000 1.018 285 E CA -0.841 55.198 56.400 -0.602 0.000 0.816 285 E CB 2.702 32.254 29.700 -0.246 0.000 1.356 285 E HN 0.516 nan 8.360 nan 0.000 0.462 286 F N 1.313 121.019 119.950 -0.405 0.000 2.334 286 F HA 0.309 4.836 4.527 -0.000 0.000 0.343 286 F C -2.173 173.507 175.800 -0.200 0.000 1.136 286 F CA -1.697 55.839 58.000 -0.774 0.000 1.237 286 F CB 0.577 38.972 39.000 -1.009 0.000 1.525 286 F HN 0.037 nan 8.300 nan 0.000 0.528 287 P HA 0.054 nan 4.420 nan 0.000 0.271 287 P C -0.514 176.978 177.300 0.321 0.000 1.244 287 P CA -0.241 63.007 63.100 0.246 0.000 0.793 287 P CB 0.699 32.557 31.700 0.265 0.000 0.984 288 N N 0.785 119.599 118.700 0.189 0.000 2.459 288 N HA 0.241 4.981 4.740 -0.000 0.000 0.288 288 N C -1.617 173.933 175.510 0.067 0.000 1.186 288 N CA -1.398 51.733 53.050 0.134 0.000 0.917 288 N CB 0.610 39.152 38.487 0.092 0.000 1.219 288 N HN 0.349 nan 8.380 nan 0.000 0.525 289 P HA -0.107 nan 4.420 nan 0.000 0.218 289 P C 0.860 178.032 177.300 -0.213 0.000 1.152 289 P CA 1.225 64.265 63.100 -0.100 0.000 0.826 289 P CB 0.231 31.831 31.700 -0.167 0.000 0.790 290 E N -0.861 119.142 120.200 -0.329 0.000 2.265 290 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 290 E C 1.387 177.820 176.600 -0.278 0.000 0.996 290 E CA 0.926 57.011 56.400 -0.525 0.000 0.832 290 E CB -0.829 28.686 29.700 -0.309 0.000 0.756 290 E HN 0.443 nan 8.360 nan 0.000 0.491 291 W N 1.584 122.876 121.300 -0.012 0.000 3.013 291 W HA 0.079 4.739 4.660 -0.000 0.000 0.280 291 W C 2.678 179.197 176.519 -0.001 0.000 1.249 291 W CA 0.563 57.911 57.345 0.006 0.000 1.577 291 W CB 0.257 29.754 29.460 0.062 0.000 1.057 291 W HN 0.093 nan 8.180 nan 0.000 0.613 292 S N 0.550 116.365 115.700 0.193 0.000 2.387 292 S HA -0.215 4.255 4.470 -0.000 0.000 0.230 292 S C 1.363 176.020 174.600 0.095 0.000 1.035 292 S CA 1.643 59.921 58.200 0.131 0.000 1.014 292 S CB -0.173 63.084 63.200 0.096 0.000 0.836 292 S HN 0.136 nan 8.310 nan 0.000 0.466 293 E N 0.727 120.979 120.200 0.086 0.000 2.481 293 E HA 0.345 4.695 4.350 -0.000 0.000 0.198 293 E C -0.076 176.545 176.600 0.035 0.000 1.027 293 E CA -0.118 56.315 56.400 0.054 0.000 0.900 293 E CB 0.521 30.250 29.700 0.048 0.000 0.993 293 E HN 0.402 nan 8.360 nan 0.000 0.482 294 V N 2.210 122.150 119.914 0.043 0.000 2.732 294 V HA 0.063 4.183 4.120 -0.000 0.000 0.297 294 V C 0.808 176.918 176.094 0.027 0.000 1.060 294 V CA -0.398 61.918 62.300 0.026 0.000 1.038 294 V CB 1.371 33.203 31.823 0.016 0.000 1.003 294 V HN 0.117 nan 8.190 nan 0.000 0.481 295 S N 2.854 118.561 115.700 0.012 0.000 2.564 295 S HA -0.063 4.407 4.470 -0.000 0.000 0.263 295 S C 1.010 175.560 174.600 -0.084 0.000 1.378 295 S CA 0.039 58.230 58.200 -0.014 0.000 0.996 295 S CB 0.394 63.601 63.200 0.013 0.000 0.881 295 S HN 0.904 nan 8.310 nan 0.000 0.555 296 E N -0.016 120.135 120.200 -0.083 0.000 2.431 296 E HA 0.032 4.382 4.350 -0.000 0.000 0.200 296 E C 1.734 178.261 176.600 -0.123 0.000 0.995 296 E CA 0.340 56.661 56.400 -0.132 0.000 0.915 296 E CB -0.007 29.643 29.700 -0.083 0.000 0.930 296 E HN 0.697 nan 8.360 nan 0.000 0.496 297 E N -0.172 119.988 120.200 -0.067 0.000 2.150 297 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 297 E C 1.509 178.036 176.600 -0.121 0.000 0.985 297 E CA 1.341 57.738 56.400 -0.005 0.000 0.814 297 E CB 0.334 30.090 29.700 0.093 0.000 0.752 297 E HN 0.223 nan 8.360 nan 0.000 0.466 298 V N 0.575 120.289 119.914 -0.332 0.000 2.446 298 V HA -0.133 3.987 4.120 -0.000 0.000 0.244 298 V C 2.236 178.081 176.094 -0.416 0.000 1.039 298 V CA 1.402 63.322 62.300 -0.633 0.000 1.045 298 V CB -0.466 30.874 31.823 -0.805 0.000 0.681 298 V HN 0.079 nan 8.190 nan 0.000 0.459 299 K N -0.208 119.943 120.400 -0.416 0.000 2.044 299 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 299 K C 2.293 178.729 176.600 -0.275 0.000 1.049 299 K CA 1.799 57.703 56.287 -0.639 0.000 0.927 299 K CB -0.297 31.678 32.500 -0.874 0.000 0.713 299 K HN 0.228 nan 8.250 nan 0.000 0.443 300 M N 0.374 119.874 119.600 -0.167 0.000 2.108 300 M HA -0.140 4.340 4.480 -0.000 0.000 0.261 300 M C 2.225 178.527 176.300 0.003 0.000 1.066 300 M CA 1.232 56.509 55.300 -0.038 0.000 1.107 300 M CB -0.971 31.627 32.600 -0.004 0.000 1.356 300 M HN 0.173 nan 8.290 nan 0.000 0.406 301 L N 0.793 121.981 121.223 -0.059 0.000 2.012 301 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 301 L C 2.184 179.045 176.870 -0.015 0.000 1.073 301 L CA 1.809 56.598 54.840 -0.085 0.000 0.748 301 L CB -0.794 41.041 42.059 -0.373 0.000 0.891 301 L HN 0.232 nan 8.230 nan 0.000 0.431 302 I N -0.876 119.686 120.570 -0.013 0.000 2.286 302 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 302 I C 2.605 178.810 176.117 0.147 0.000 1.115 302 I CA 1.033 62.386 61.300 0.088 0.000 1.392 302 I CB -0.449 37.688 38.000 0.228 0.000 1.065 302 I HN 0.281 nan 8.210 nan 0.000 0.418 303 R N 0.655 121.282 120.500 0.212 0.000 2.127 303 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 303 R C 2.180 178.572 176.300 0.154 0.000 1.134 303 R CA 1.355 57.594 56.100 0.232 0.000 0.975 303 R CB -0.424 29.983 30.300 0.177 0.000 0.865 303 R HN 0.472 nan 8.270 nan 0.000 0.447 304 N N 0.955 119.724 118.700 0.114 0.000 2.173 304 N HA -0.077 4.663 4.740 -0.000 0.000 0.184 304 N C 1.824 177.400 175.510 0.111 0.000 1.025 304 N CA 0.941 54.059 53.050 0.113 0.000 0.852 304 N CB 0.069 38.624 38.487 0.114 0.000 0.998 304 N HN 0.149 nan 8.380 nan 0.000 0.427 305 L N 0.877 122.148 121.223 0.081 0.000 2.079 305 L HA -0.080 4.259 4.340 -0.000 0.000 0.210 305 L C 1.759 178.643 176.870 0.023 0.000 1.081 305 L CA 0.769 55.639 54.840 0.050 0.000 0.752 305 L CB -0.256 41.801 42.059 -0.003 0.000 0.896 305 L HN 0.180 nan 8.230 nan 0.000 0.433 306 L N -0.180 120.998 121.223 -0.076 0.000 2.672 306 L HA 0.061 4.401 4.340 -0.000 0.000 0.236 306 L C 0.545 177.550 176.870 0.225 0.000 1.186 306 L CA -0.179 54.492 54.840 -0.282 0.000 0.977 306 L CB -0.356 41.330 42.059 -0.623 0.000 1.203 306 L HN 0.076 nan 8.230 nan 0.000 0.448 307 K N 0.552 121.125 120.400 0.287 0.000 2.451 307 K HA 0.015 4.335 4.320 -0.000 0.000 0.280 307 K C 1.193 178.003 176.600 0.350 0.000 1.020 307 K CA 0.111 56.568 56.287 0.284 0.000 1.008 307 K CB 1.343 33.956 32.500 0.189 0.000 0.917 307 K HN 0.029 nan 8.250 nan 0.000 0.478 308 T N 1.770 116.477 114.554 0.255 0.000 2.652 308 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 308 T C 0.493 175.205 174.700 0.020 0.000 1.039 308 T CA 1.286 63.447 62.100 0.102 0.000 1.153 308 T CB -0.071 68.832 68.868 0.059 0.000 0.863 308 T HN 0.457 nan 8.240 nan 0.000 0.428 309 E N 2.367 122.594 120.200 0.045 0.000 2.328 309 E HA 0.048 4.398 4.350 -0.000 0.000 0.265 309 E C -1.637 174.986 176.600 0.038 0.000 1.057 309 E CA -2.194 54.219 56.400 0.021 0.000 0.916 309 E CB 1.049 30.767 29.700 0.030 0.000 0.993 309 E HN 0.153 nan 8.360 nan 0.000 0.446 310 P HA -0.097 nan 4.420 nan 0.000 0.223 310 P C 0.512 177.851 177.300 0.064 0.000 1.151 310 P CA 1.009 64.130 63.100 0.036 0.000 0.787 310 P CB 0.226 31.927 31.700 0.001 0.000 0.788 311 T N -1.838 112.745 114.554 0.047 0.000 3.085 311 T HA -0.016 4.334 4.350 -0.000 0.000 0.263 311 T C 1.729 176.468 174.700 0.065 0.000 1.127 311 T CA 0.677 62.810 62.100 0.055 0.000 1.103 311 T CB -0.526 68.360 68.868 0.029 0.000 0.921 311 T HN 0.266 nan 8.240 nan 0.000 0.510 312 Q N 0.453 120.295 119.800 0.069 0.000 2.451 312 Q HA 0.156 4.496 4.340 -0.000 0.000 0.206 312 Q C 0.670 176.728 176.000 0.097 0.000 0.947 312 Q CA 0.143 55.993 55.803 0.077 0.000 0.937 312 Q CB 0.224 29.008 28.738 0.077 0.000 1.025 312 Q HN 0.505 nan 8.270 nan 0.000 0.511 313 R N 0.443 121.008 120.500 0.109 0.000 2.615 313 R HA 0.234 4.574 4.340 -0.000 0.000 0.270 313 R C 0.247 176.618 176.300 0.117 0.000 1.081 313 R CA -0.159 56.015 56.100 0.123 0.000 1.154 313 R CB 0.598 30.982 30.300 0.141 0.000 1.063 313 R HN 0.089 nan 8.270 nan 0.000 0.519 314 M N 1.289 120.966 119.600 0.128 0.000 2.250 314 M HA -0.005 4.475 4.480 -0.000 0.000 0.325 314 M C 0.614 176.993 176.300 0.132 0.000 1.084 314 M CA 0.643 56.029 55.300 0.144 0.000 1.161 314 M CB 0.674 33.389 32.600 0.191 0.000 1.481 314 M HN 0.713 nan 8.290 nan 0.000 0.449 315 T N -1.016 113.622 114.554 0.140 0.000 2.912 315 T HA 0.287 4.637 4.350 -0.000 0.000 0.280 315 T C 0.807 175.607 174.700 0.167 0.000 0.989 315 T CA -0.972 61.212 62.100 0.140 0.000 0.995 315 T CB 1.098 70.039 68.868 0.121 0.000 1.077 315 T HN 0.586 nan 8.240 nan 0.000 0.531 316 I N 0.818 121.489 120.570 0.169 0.000 2.567 316 I HA -0.054 4.116 4.170 -0.000 0.000 0.257 316 I C 2.253 178.493 176.117 0.205 0.000 1.184 316 I CA 1.620 62.998 61.300 0.130 0.000 1.451 316 I CB -0.878 37.123 38.000 0.000 0.000 1.089 316 I HN 0.876 nan 8.210 nan 0.000 0.441 317 T N 0.466 115.123 114.554 0.172 0.000 2.857 317 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 317 T C 1.641 176.440 174.700 0.165 0.000 1.048 317 T CA 1.475 63.666 62.100 0.151 0.000 1.139 317 T CB -0.156 68.780 68.868 0.113 0.000 0.874 317 T HN 0.490 nan 8.240 nan 0.000 0.455 318 E N 0.365 120.672 120.200 0.179 0.000 2.152 318 E HA -0.061 4.288 4.350 -0.000 0.000 0.192 318 E C 1.816 178.568 176.600 0.252 0.000 0.983 318 E CA 0.613 57.123 56.400 0.184 0.000 0.818 318 E CB -0.248 29.554 29.700 0.170 0.000 0.758 318 E HN 0.441 nan 8.360 nan 0.000 0.467 319 F N 1.810 121.828 119.950 0.115 0.000 2.051 319 F HA -0.187 4.340 4.527 -0.000 0.000 0.296 319 F C 2.171 178.051 175.800 0.133 0.000 1.122 319 F CA 1.386 59.454 58.000 0.114 0.000 1.201 319 F CB -0.035 39.006 39.000 0.069 0.000 0.978 319 F HN -0.093 nan 8.300 nan 0.000 0.472 320 M N 0.249 119.989 119.600 0.233 0.000 2.549 320 M HA -0.115 4.365 4.480 -0.000 0.000 0.260 320 M C 0.904 177.235 176.300 0.052 0.000 1.076 320 M CA 0.997 56.356 55.300 0.098 0.000 1.090 320 M CB -1.350 31.342 32.600 0.153 0.000 1.418 320 M HN 0.215 nan 8.290 nan 0.000 0.486 321 N N -1.039 117.711 118.700 0.083 0.000 2.254 321 N HA -0.015 4.725 4.740 -0.000 0.000 0.190 321 N C 0.510 176.057 175.510 0.060 0.000 1.107 321 N CA 0.123 53.209 53.050 0.060 0.000 0.869 321 N CB -0.206 38.318 38.487 0.062 0.000 0.983 321 N HN 0.336 nan 8.380 nan 0.000 0.487 322 H N 2.119 121.175 119.070 -0.025 0.000 2.928 322 H HA 0.049 4.605 4.556 -0.000 0.000 0.338 322 H C -1.573 173.749 175.328 -0.009 0.000 1.047 322 H CA -0.941 55.100 56.048 -0.013 0.000 1.435 322 H CB 1.444 31.186 29.762 -0.035 0.000 1.428 322 H HN -0.062 nan 8.280 nan 0.000 0.590 323 P HA -0.152 nan 4.420 nan 0.000 0.215 323 P C 1.410 178.815 177.300 0.174 0.000 1.153 323 P CA 1.286 64.391 63.100 0.007 0.000 0.853 323 P CB -0.209 31.439 31.700 -0.087 0.000 0.788 324 W N -0.280 121.184 121.300 0.274 0.000 2.421 324 W HA -0.113 4.547 4.660 -0.000 0.000 0.270 324 W C 1.597 178.097 176.519 -0.031 0.000 1.233 324 W CA 1.177 58.590 57.345 0.112 0.000 1.226 324 W CB -0.192 29.319 29.460 0.084 0.000 1.121 324 W HN -0.181 nan 8.180 nan 0.000 0.579 325 I N -0.621 119.996 120.570 0.078 0.000 2.685 325 I HA -0.118 4.052 4.170 -0.000 0.000 0.251 325 I C 2.185 178.216 176.117 -0.143 0.000 1.102 325 I CA 1.003 62.198 61.300 -0.174 0.000 1.442 325 I CB -1.255 36.552 38.000 -0.320 0.000 1.194 325 I HN 0.063 nan 8.210 nan 0.000 0.448 326 M N 1.305 120.871 119.600 -0.057 0.000 2.200 326 M HA -0.219 4.261 4.480 -0.000 0.000 0.261 326 M C 0.974 177.231 176.300 -0.071 0.000 1.074 326 M CA 1.912 57.183 55.300 -0.047 0.000 1.098 326 M CB -0.400 32.190 32.600 -0.016 0.000 1.268 326 M HN 0.036 nan 8.290 nan 0.000 0.432 327 Q N 1.061 120.822 119.800 -0.065 0.000 3.223 327 Q HA 0.113 4.453 4.340 -0.000 0.000 0.299 327 Q C 0.303 176.220 176.000 -0.138 0.000 1.385 327 Q CA -0.101 55.654 55.803 -0.080 0.000 0.942 327 Q CB -0.405 28.300 28.738 -0.055 0.000 1.748 327 Q HN 0.383 nan 8.270 nan 0.000 0.523 328 S N -0.099 115.496 115.700 -0.176 0.000 2.988 328 S HA -0.049 4.421 4.470 -0.000 0.000 0.237 328 S C 0.799 175.265 174.600 -0.223 0.000 0.989 328 S CA 0.606 58.646 58.200 -0.267 0.000 1.054 328 S CB 0.012 63.064 63.200 -0.246 0.000 0.818 328 S HN 0.527 nan 8.310 nan 0.000 0.526 329 T N 0.177 114.631 114.554 -0.166 0.000 3.098 329 T HA 0.118 4.468 4.350 -0.000 0.000 0.256 329 T C 1.328 175.967 174.700 -0.101 0.000 0.921 329 T CA -0.204 61.822 62.100 -0.125 0.000 0.916 329 T CB 0.228 69.042 68.868 -0.090 0.000 1.246 329 T HN 0.273 nan 8.240 nan 0.000 0.511 330 K N 1.514 121.861 120.400 -0.089 0.000 2.439 330 K HA 0.185 4.505 4.320 -0.000 0.000 0.197 330 K C 0.807 177.373 176.600 -0.057 0.000 1.041 330 K CA 0.164 56.416 56.287 -0.059 0.000 0.970 330 K CB 0.168 32.644 32.500 -0.040 0.000 0.773 330 K HN 0.196 nan 8.250 nan 0.000 0.479 331 V N 3.728 123.576 119.914 -0.110 0.000 2.572 331 V HA 0.074 4.194 4.120 -0.000 0.000 0.291 331 V C -1.949 174.095 176.094 -0.083 0.000 1.039 331 V CA -2.134 60.100 62.300 -0.110 0.000 1.055 331 V CB 0.729 32.349 31.823 -0.338 0.000 0.969 331 V HN 0.070 nan 8.190 nan 0.000 0.482 332 P HA 0.031 nan 4.420 nan 0.000 0.286 332 P C -0.465 176.799 177.300 -0.061 0.000 1.278 332 P CA 0.252 63.334 63.100 -0.029 0.000 0.785 332 P CB 0.422 32.123 31.700 0.001 0.000 1.269 333 Q N -1.768 117.996 119.800 -0.059 0.000 2.115 333 Q HA 0.111 4.451 4.340 -0.000 0.000 0.249 333 Q C 0.200 176.153 176.000 -0.078 0.000 0.830 333 Q CA -0.092 55.661 55.803 -0.084 0.000 1.104 333 Q CB 0.230 28.920 28.738 -0.080 0.000 1.207 333 Q HN 0.493 nan 8.270 nan 0.000 0.464 334 T N 0.652 115.172 114.554 -0.056 0.000 2.934 334 T HA 0.126 4.476 4.350 -0.000 0.000 0.306 334 T C -2.464 172.185 174.700 -0.085 0.000 1.042 334 T CA -0.911 61.156 62.100 -0.054 0.000 1.145 334 T CB 0.494 69.345 68.868 -0.029 0.000 0.982 334 T HN -0.091 nan 8.240 nan 0.000 0.544 335 P HA 0.261 nan 4.420 nan 0.000 0.271 335 P C -0.692 176.512 177.300 -0.161 0.000 1.216 335 P CA -0.611 62.415 63.100 -0.123 0.000 0.771 335 P CB 0.401 32.022 31.700 -0.131 0.000 0.864 336 L N 3.463 124.611 121.223 -0.125 0.000 2.387 336 L HA 0.266 4.606 4.340 -0.000 0.000 0.266 336 L C 1.565 178.349 176.870 -0.145 0.000 1.059 336 L CA -0.097 54.687 54.840 -0.092 0.000 0.801 336 L CB -0.079 42.002 42.059 0.036 0.000 1.223 336 L HN 0.510 nan 8.230 nan 0.000 0.456 337 H N 0.063 119.100 119.070 -0.056 0.000 2.529 337 H HA 0.103 4.659 4.556 -0.000 0.000 0.277 337 H C 0.893 176.211 175.328 -0.017 0.000 1.004 337 H CA 0.341 56.372 56.048 -0.028 0.000 1.167 337 H CB 0.363 30.104 29.762 -0.036 0.000 1.445 337 H HN 0.638 nan 8.280 nan 0.000 0.554 338 T N 0.158 114.762 114.554 0.084 0.000 2.652 338 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 338 T C 2.307 176.993 174.700 -0.024 0.000 1.039 338 T CA 1.746 63.855 62.100 0.014 0.000 1.153 338 T CB -0.120 68.782 68.868 0.057 0.000 0.863 338 T HN 0.293 nan 8.240 nan 0.000 0.428 339 S N 0.620 116.308 115.700 -0.020 0.000 2.356 339 S HA -0.131 4.339 4.470 -0.000 0.000 0.223 339 S C 2.205 176.801 174.600 -0.006 0.000 1.032 339 S CA 1.344 59.519 58.200 -0.043 0.000 1.005 339 S CB -0.269 62.914 63.200 -0.028 0.000 0.867 339 S HN 0.425 nan 8.310 nan 0.000 0.449 340 R N 0.254 120.768 120.500 0.024 0.000 2.082 340 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 340 R C 2.151 178.475 176.300 0.040 0.000 1.136 340 R CA 2.063 58.185 56.100 0.038 0.000 0.935 340 R CB -0.730 29.612 30.300 0.069 0.000 0.842 340 R HN 0.387 nan 8.270 nan 0.000 0.430 341 V N 1.571 121.524 119.914 0.064 0.000 2.392 341 V HA -0.202 3.918 4.120 -0.000 0.000 0.249 341 V C 1.533 177.644 176.094 0.028 0.000 1.059 341 V CA 0.920 63.261 62.300 0.068 0.000 1.051 341 V CB -0.502 31.410 31.823 0.148 0.000 0.658 341 V HN 0.177 nan 8.190 nan 0.000 0.455 342 L N 0.000 121.220 121.223 -0.005 0.000 2.949 342 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 342 L CA 0.000 54.821 54.840 -0.033 0.000 0.813 342 L CB 0.000 42.020 42.059 -0.066 0.000 0.961 342 L HN 0.000 nan 8.230 nan 0.000 0.502