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 3n13_1_A DATA FIRST_RESID 31 DATA SEQUENCE LGSKLLVGYW HNFDNGTGII KLKDVSPKWD VINVSFGETG GDRSTVEFSP DATA SEQUENCE VYGTDADFKS DISYLKSKGK KVVLSIGGQN GVVLLPDNAA KDRFINSIQS DATA SEQUENCE LIDKYGFDGI DIALESGIYL NGNDTNFKNP TTPQIVNLIS AIRTISDHYG DATA SEQUENCE PDFLLSMAPE TAYVQGGYSA YGSIWGAYLP IIYGVKDKLT YIHVQHYNAG DATA SEQUENCE SGIGMDGNNY NQGTADYEVA MADMLLHGFP VGGNANNIFP ALRSDQVMIG DATA SEQUENCE LPAAPAAAPS GGYISPTEMK KALNYIIKGV PFGGKYKLSN QSGYPAFRGL DATA SEQUENCE MSWSINWDAK NNFEFSNNYR TYFDGL 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 31 L HA 0.000 nan 4.340 nan 0.000 0.249 31 L C 0.000 176.868 176.870 -0.003 0.000 1.165 31 L CA 0.000 54.847 54.840 0.012 0.000 0.813 31 L CB 0.000 42.082 42.059 0.039 0.000 0.961 32 G N 0.558 109.348 108.800 -0.018 0.000 2.667 32 G HA2 0.260 2.859 3.960 -2.268 0.000 0.250 32 G HA3 0.260 2.859 3.960 -2.268 0.000 0.250 32 G C 0.954 175.817 174.900 -0.063 0.000 1.212 32 G CA 0.358 45.435 45.100 -0.038 0.000 0.874 32 G HN 0.793 nan 8.290 nan 0.000 0.561 33 S N -1.126 114.531 115.700 -0.071 0.000 2.503 33 S HA 0.200 3.309 4.470 -2.268 0.000 0.217 33 S C 0.662 175.163 174.600 -0.164 0.000 0.999 33 S CA 0.334 58.484 58.200 -0.083 0.000 0.914 33 S CB 0.274 63.449 63.200 -0.042 0.000 0.782 33 S HN 0.305 nan 8.310 nan 0.000 0.520 34 K N 1.618 121.882 120.400 -0.228 0.000 2.604 34 K HA 0.513 3.473 4.320 -2.268 0.000 0.247 34 K C -1.367 174.955 176.600 -0.464 0.000 0.956 34 K CA -0.119 55.881 56.287 -0.478 0.000 0.896 34 K CB 1.770 33.953 32.500 -0.527 0.000 1.131 34 K HN 0.275 nan 8.250 nan 0.000 0.440 35 L N 2.978 123.919 121.223 -0.470 0.000 2.334 35 L HA 0.590 3.569 4.340 -2.268 0.000 0.272 35 L C -0.108 176.678 176.870 -0.140 0.000 1.020 35 L CA -1.177 53.510 54.840 -0.257 0.000 0.812 35 L CB 1.312 43.213 42.059 -0.264 0.000 1.264 35 L HN 0.282 nan 8.230 nan 0.000 0.439 36 L N 2.877 124.133 121.223 0.055 0.000 2.298 36 L HA 0.500 3.479 4.340 -2.268 0.000 0.284 36 L C -0.811 176.279 176.870 0.367 0.000 1.013 36 L CA -0.686 54.311 54.840 0.261 0.000 0.824 36 L CB 1.929 44.113 42.059 0.208 0.000 1.221 36 L HN 0.267 nan 8.230 nan 0.000 0.418 37 V N 2.358 122.466 119.914 0.322 0.000 2.370 37 V HA 0.654 3.413 4.120 -2.268 0.000 0.283 37 V C 0.470 176.639 176.094 0.124 0.000 1.023 37 V CA -0.448 61.959 62.300 0.177 0.000 0.857 37 V CB 1.550 33.380 31.823 0.011 0.000 0.985 37 V HN 0.854 nan 8.190 nan 0.000 0.443 38 G N 3.218 111.933 108.800 -0.142 0.000 2.544 38 G HA2 0.581 3.180 3.960 -2.268 0.000 0.313 38 G HA3 0.581 3.180 3.960 -2.268 0.000 0.313 38 G C -1.246 173.334 174.900 -0.532 0.000 1.316 38 G CA -0.476 44.208 45.100 -0.694 0.000 0.944 38 G HN 0.479 nan 8.290 nan 0.000 0.489 39 Y N 0.445 120.537 120.300 -0.347 0.000 2.411 39 Y HA 0.320 3.508 4.550 -2.270 0.000 0.333 39 Y C 0.014 175.691 175.900 -0.371 0.000 1.186 39 Y CA 0.159 58.130 58.100 -0.215 0.000 1.381 39 Y CB 1.142 39.603 38.460 0.002 0.000 1.273 39 Y HN 0.610 nan 8.280 nan 0.000 0.546 40 W N 5.031 126.165 121.300 -0.275 0.000 2.538 40 W HA 0.384 3.682 4.660 -2.270 0.000 0.322 40 W C -0.931 175.421 176.519 -0.278 0.000 1.028 40 W CA -1.020 56.120 57.345 -0.343 0.000 1.228 40 W CB 0.437 29.764 29.460 -0.223 0.000 1.356 40 W HN 0.551 nan 8.180 nan 0.000 0.452 41 H N 4.627 122.987 119.070 -1.184 0.000 2.955 41 H HA -0.013 3.182 4.556 -2.269 0.000 0.290 41 H C 0.313 174.705 175.328 -1.560 0.000 1.047 41 H CA -0.043 55.063 56.048 -1.569 0.000 1.484 41 H CB 0.686 29.330 29.762 -1.864 0.000 1.501 41 H HN 0.353 nan 8.280 nan 0.000 0.521 42 N N 4.714 122.997 118.700 -0.694 0.000 2.843 42 N HA 0.074 3.453 4.740 -2.268 0.000 0.284 42 N C -1.577 173.918 175.510 -0.025 0.000 1.274 42 N CA -0.210 52.700 53.050 -0.233 0.000 1.045 42 N CB -0.448 38.242 38.487 0.339 0.000 1.370 42 N HN 0.423 nan 8.380 nan 0.000 0.525 43 F N -2.917 116.919 119.950 -0.190 0.000 2.829 43 F HA 0.328 3.493 4.527 -2.269 0.000 0.319 43 F C -1.633 174.090 175.800 -0.128 0.000 1.153 43 F CA -1.520 56.412 58.000 -0.113 0.000 0.912 43 F CB 0.527 39.491 39.000 -0.061 0.000 1.292 43 F HN -0.240 nan 8.300 nan 0.000 0.447 44 D N 1.624 122.117 120.400 0.155 0.000 2.441 44 D HA 0.257 3.536 4.640 -2.268 0.000 0.231 44 D C -0.203 176.193 176.300 0.159 0.000 1.073 44 D CA -0.379 53.653 54.000 0.053 0.000 0.850 44 D CB 0.782 41.574 40.800 -0.014 0.000 1.062 44 D HN 0.681 nan 8.370 nan 0.000 0.524 45 N N 3.046 121.857 118.700 0.184 0.000 2.251 45 N HA 0.180 3.560 4.740 -2.268 0.000 0.217 45 N C 1.144 176.668 175.510 0.023 0.000 1.124 45 N CA 0.240 53.378 53.050 0.147 0.000 0.843 45 N CB 0.627 39.264 38.487 0.249 0.000 1.024 45 N HN 0.554 nan 8.380 nan 0.000 0.501 46 G N -0.280 108.493 108.800 -0.045 0.000 2.238 46 G HA2 -0.314 2.285 3.960 -2.268 0.000 0.217 46 G HA3 -0.314 2.285 3.960 -2.268 0.000 0.217 46 G C 0.874 175.649 174.900 -0.209 0.000 0.996 46 G CA 0.437 45.480 45.100 -0.094 0.000 0.632 46 G HN 0.575 nan 8.290 nan 0.000 0.503 47 T N -0.594 113.764 114.554 -0.327 0.000 3.081 47 T HA 0.515 3.504 4.350 -2.268 0.000 0.250 47 T C 1.737 176.216 174.700 -0.368 0.000 1.100 47 T CA 1.344 63.149 62.100 -0.490 0.000 1.038 47 T CB 0.641 68.986 68.868 -0.871 0.000 0.962 47 T HN 2.370 nan 8.240 nan 0.000 0.516 48 G N 0.957 109.596 108.800 -0.268 0.000 2.746 48 G HA2 -0.035 2.564 3.960 -2.268 0.000 0.685 48 G HA3 -0.035 2.564 3.960 -2.268 0.000 0.685 48 G C -0.873 173.850 174.900 -0.296 0.000 1.350 48 G CA -0.672 44.290 45.100 -0.230 0.000 0.837 48 G HN 0.547 nan 8.290 nan 0.000 0.564 49 I N 0.428 120.850 120.570 -0.246 0.000 2.359 49 I HA 0.493 3.302 4.170 -2.268 0.000 0.294 49 I C 0.507 176.485 176.117 -0.231 0.000 0.987 49 I CA -0.724 60.401 61.300 -0.291 0.000 1.225 49 I CB 1.456 39.341 38.000 -0.191 0.000 1.366 49 I HN 0.394 nan 8.210 nan 0.000 0.466 50 I N 6.684 127.119 120.570 -0.225 0.000 2.330 50 I HA 0.296 3.105 4.170 -2.268 0.000 0.289 50 I C 0.035 176.257 176.117 0.175 0.000 1.001 50 I CA -0.818 60.459 61.300 -0.038 0.000 1.193 50 I CB 0.982 38.984 38.000 0.004 0.000 1.345 50 I HN 0.473 nan 8.210 nan 0.000 0.461 51 K N 4.946 125.315 120.400 -0.052 0.000 2.319 51 K HA 0.195 3.154 4.320 -2.268 0.000 0.265 51 K C 0.991 177.653 176.600 0.103 0.000 1.000 51 K CA -0.342 55.832 56.287 -0.188 0.000 0.943 51 K CB 1.053 33.248 32.500 -0.508 0.000 0.950 51 K HN 0.569 nan 8.250 nan 0.000 0.485 52 L N 2.156 123.467 121.223 0.147 0.000 2.042 52 L HA -0.242 2.737 4.340 -2.268 0.000 0.210 52 L C 1.901 178.758 176.870 -0.022 0.000 1.076 52 L CA 1.645 56.438 54.840 -0.077 0.000 0.749 52 L CB -0.307 41.587 42.059 -0.276 0.000 0.893 52 L HN 0.588 nan 8.230 nan 0.000 0.432 53 K N -0.499 119.896 120.400 -0.008 0.000 2.504 53 K HA -0.099 2.860 4.320 -2.268 0.000 0.195 53 K C 0.728 177.338 176.600 0.017 0.000 1.036 53 K CA 0.601 56.881 56.287 -0.012 0.000 0.984 53 K CB 0.018 32.436 32.500 -0.136 0.000 0.788 53 K HN 0.288 nan 8.250 nan 0.000 0.488 54 D N 0.303 120.721 120.400 0.029 0.000 2.369 54 D HA 0.015 3.294 4.640 -2.268 0.000 0.211 54 D C 0.015 176.382 176.300 0.112 0.000 1.077 54 D CA 0.142 54.173 54.000 0.051 0.000 0.842 54 D CB 0.441 41.256 40.800 0.025 0.000 0.947 54 D HN -0.155 nan 8.370 nan 0.000 0.509 55 V N 1.357 121.350 119.914 0.132 0.000 2.637 55 V HA -0.004 2.755 4.120 -2.268 0.000 0.296 55 V C 0.976 177.213 176.094 0.237 0.000 1.046 55 V CA -0.375 62.047 62.300 0.202 0.000 1.066 55 V CB 1.397 33.310 31.823 0.151 0.000 0.968 55 V HN 0.058 nan 8.190 nan 0.000 0.483 56 S N 6.791 122.706 115.700 0.357 0.000 2.546 56 S HA 0.102 3.211 4.470 -2.268 0.000 0.290 56 S C -0.837 173.898 174.600 0.225 0.000 1.290 56 S CA -0.786 57.557 58.200 0.239 0.000 1.069 56 S CB 0.670 64.007 63.200 0.228 0.000 0.846 56 S HN 0.721 nan 8.310 nan 0.000 0.495 57 P HA -0.038 nan 4.420 nan 0.000 0.234 57 P C 0.512 177.837 177.300 0.041 0.000 1.167 57 P CA 0.796 63.940 63.100 0.073 0.000 0.763 57 P CB 0.060 31.775 31.700 0.026 0.000 0.835 58 K N -1.119 119.262 120.400 -0.033 0.000 2.362 58 K HA -0.087 2.872 4.320 -2.268 0.000 0.200 58 K C 0.447 176.950 176.600 -0.162 0.000 1.046 58 K CA 0.586 56.788 56.287 -0.141 0.000 0.952 58 K CB -0.198 32.154 32.500 -0.247 0.000 0.753 58 K HN 0.257 nan 8.250 nan 0.000 0.466 59 W N 1.790 123.148 121.300 0.097 0.000 2.287 59 W HA 0.058 3.356 4.660 -2.269 0.000 0.313 59 W C 0.873 177.416 176.519 0.041 0.000 1.267 59 W CA -0.691 56.706 57.345 0.088 0.000 1.201 59 W CB 0.592 30.099 29.460 0.078 0.000 1.196 59 W HN -0.027 nan 8.180 nan 0.000 0.536 60 D N 1.519 122.071 120.400 0.254 0.000 2.240 60 D HA 0.016 3.295 4.640 -2.268 0.000 0.206 60 D C 0.008 176.375 176.300 0.112 0.000 0.963 60 D CA 0.918 54.995 54.000 0.128 0.000 0.863 60 D CB 0.549 41.389 40.800 0.065 0.000 0.973 60 D HN 0.017 nan 8.370 nan 0.000 0.501 61 V N 1.542 121.542 119.914 0.143 0.000 2.709 61 V HA 0.380 3.139 4.120 -2.268 0.000 0.308 61 V C -0.391 175.717 176.094 0.022 0.000 1.062 61 V CA -0.724 61.622 62.300 0.075 0.000 0.901 61 V CB 2.850 34.735 31.823 0.103 0.000 1.003 61 V HN -0.100 nan 8.190 nan 0.000 0.425 62 I N 3.791 124.329 120.570 -0.052 0.000 2.382 62 I HA 0.418 3.227 4.170 -2.268 0.000 0.285 62 I C -0.517 175.513 176.117 -0.145 0.000 1.007 62 I CA -0.487 60.733 61.300 -0.134 0.000 1.142 62 I CB 1.576 39.473 38.000 -0.171 0.000 1.289 62 I HN 0.513 nan 8.210 nan 0.000 0.453 63 N N 6.204 124.769 118.700 -0.225 0.000 2.521 63 N HA 0.194 3.573 4.740 -2.268 0.000 0.236 63 N C -0.419 175.065 175.510 -0.044 0.000 1.067 63 N CA -0.244 52.657 53.050 -0.249 0.000 0.939 63 N CB 1.373 39.429 38.487 -0.718 0.000 1.201 63 N HN 0.228 nan 8.380 nan 0.000 0.511 64 V N 1.781 121.703 119.914 0.013 0.000 2.485 64 V HA 0.056 2.815 4.120 -2.268 0.000 0.287 64 V C 0.426 176.601 176.094 0.135 0.000 1.022 64 V CA 0.238 62.659 62.300 0.202 0.000 1.067 64 V CB 0.236 32.143 31.823 0.140 0.000 0.967 64 V HN 0.499 nan 8.190 nan 0.000 0.479 65 S N 6.223 122.003 115.700 0.133 0.000 2.640 65 S HA 0.775 3.884 4.470 -2.268 0.000 0.320 65 S C -0.799 173.829 174.600 0.045 0.000 1.097 65 S CA -0.334 57.623 58.200 -0.406 0.000 1.092 65 S CB 0.480 63.183 63.200 -0.828 0.000 0.988 65 S HN 0.492 nan 8.310 nan 0.000 0.470 66 F N 0.226 120.475 119.950 0.498 0.000 2.662 66 F HA 0.610 3.775 4.527 -2.269 0.000 0.312 66 F C 0.776 176.789 175.800 0.354 0.000 1.113 66 F CA -1.023 57.191 58.000 0.357 0.000 0.951 66 F CB 1.387 40.547 39.000 0.267 0.000 1.344 66 F HN 0.589 nan 8.300 nan 0.000 0.462 67 G N 1.014 110.081 108.800 0.444 0.000 2.406 67 G HA2 0.514 3.113 3.960 -2.268 0.000 0.251 67 G HA3 0.514 3.113 3.960 -2.268 0.000 0.251 67 G C -0.948 174.130 174.900 0.298 0.000 1.271 67 G CA -0.136 45.172 45.100 0.347 0.000 0.859 67 G HN 0.621 nan 8.290 nan 0.000 0.540 68 E N -0.169 120.181 120.200 0.249 0.000 2.423 68 E HA 0.609 3.598 4.350 -2.268 0.000 0.269 68 E C -0.374 176.309 176.600 0.139 0.000 0.948 68 E CA -0.896 55.604 56.400 0.167 0.000 0.802 68 E CB 2.145 31.930 29.700 0.142 0.000 1.339 68 E HN 0.578 nan 8.360 nan 0.000 0.445 69 T N -2.123 112.491 114.554 0.099 0.000 2.924 69 T HA 0.696 3.685 4.350 -2.268 0.000 0.291 69 T C 0.365 175.103 174.700 0.062 0.000 1.045 69 T CA -0.618 61.536 62.100 0.091 0.000 1.015 69 T CB 1.719 70.638 68.868 0.085 0.000 1.103 69 T HN 0.517 nan 8.240 nan 0.000 0.496 70 G N 0.063 108.898 108.800 0.059 0.000 2.773 70 G HA2 0.511 3.110 3.960 -2.268 0.000 0.186 70 G HA3 0.511 3.110 3.960 -2.268 0.000 0.186 70 G C 1.206 176.126 174.900 0.034 0.000 1.411 70 G CA -0.288 44.837 45.100 0.041 0.000 1.054 70 G HN 1.030 nan 8.290 nan 0.000 0.579 71 G N 0.272 109.089 108.800 0.028 0.000 2.432 71 G HA2 -0.168 2.431 3.960 -2.268 0.000 0.219 71 G HA3 -0.168 2.431 3.960 -2.268 0.000 0.219 71 G C 1.237 176.152 174.900 0.024 0.000 1.135 71 G CA 1.699 46.812 45.100 0.022 0.000 0.767 71 G HN 0.629 nan 8.290 nan 0.000 0.550 72 D N -0.462 119.958 120.400 0.032 0.000 2.363 72 D HA -0.034 3.245 4.640 -2.268 0.000 0.226 72 D C 1.160 177.481 176.300 0.036 0.000 1.020 72 D CA -0.253 53.767 54.000 0.033 0.000 0.892 72 D CB -0.156 40.667 40.800 0.040 0.000 0.900 72 D HN -0.000 nan 8.370 nan 0.000 0.531 73 R N -0.685 119.837 120.500 0.036 0.000 3.722 73 R HA -0.187 2.792 4.340 -2.268 0.000 0.284 73 R C 0.658 176.984 176.300 0.043 0.000 1.165 73 R CA 1.121 57.239 56.100 0.031 0.000 0.779 73 R CB -2.972 27.334 30.300 0.010 0.000 1.179 73 R HN 0.573 nan 8.270 nan 0.000 0.491 74 S N -5.108 110.642 115.700 0.083 0.000 2.699 74 S HA 0.076 3.185 4.470 -2.268 0.000 0.277 74 S C 0.422 175.151 174.600 0.215 0.000 1.062 74 S CA -0.131 58.150 58.200 0.135 0.000 1.116 74 S CB 0.692 63.948 63.200 0.093 0.000 0.977 74 S HN 0.066 nan 8.310 nan 0.000 0.498 75 T N 3.778 118.419 114.554 0.146 0.000 2.738 75 T HA 0.528 3.517 4.350 -2.268 0.000 0.294 75 T C -0.111 174.674 174.700 0.142 0.000 0.914 75 T CA -0.108 62.071 62.100 0.132 0.000 1.052 75 T CB 0.867 69.790 68.868 0.092 0.000 0.897 75 T HN 0.216 nan 8.240 nan 0.000 0.522 76 V N 4.858 124.862 119.914 0.150 0.000 2.614 76 V HA 0.249 3.008 4.120 -2.268 0.000 0.291 76 V C 0.524 176.710 176.094 0.154 0.000 1.049 76 V CA -0.252 62.141 62.300 0.154 0.000 1.038 76 V CB 0.802 32.696 31.823 0.117 0.000 0.980 76 V HN 0.817 nan 8.190 nan 0.000 0.481 77 E N 3.339 123.648 120.200 0.181 0.000 2.312 77 E HA 0.681 3.670 4.350 -2.268 0.000 0.267 77 E C -1.448 175.333 176.600 0.302 0.000 0.894 77 E CA -0.625 55.897 56.400 0.203 0.000 0.773 77 E CB 3.030 32.813 29.700 0.139 0.000 1.241 77 E HN 0.529 nan 8.360 nan 0.000 0.432 78 F N 1.072 121.107 119.950 0.142 0.000 2.623 78 F HA 0.401 3.567 4.527 -2.268 0.000 0.323 78 F C -1.503 174.350 175.800 0.088 0.000 1.158 78 F CA -0.334 57.733 58.000 0.112 0.000 1.030 78 F CB 1.887 40.959 39.000 0.120 0.000 1.280 78 F HN 0.347 nan 8.300 nan 0.000 0.474 79 S N 7.189 122.379 115.700 -0.851 0.000 2.557 79 S HA 0.689 3.799 4.470 -2.268 0.000 0.291 79 S C -2.955 170.952 174.600 -1.154 0.000 1.116 79 S CA -1.591 56.186 58.200 -0.705 0.000 0.992 79 S CB 1.723 64.751 63.200 -0.287 0.000 1.028 79 S HN 0.459 nan 8.310 nan 0.000 0.484 80 P HA 0.096 nan 4.420 nan 0.000 0.271 80 P C 0.814 177.793 177.300 -0.534 0.000 1.216 80 P CA -0.255 62.197 63.100 -1.079 0.000 0.776 80 P CB 0.980 31.787 31.700 -1.489 0.000 0.881 81 V N 2.808 122.551 119.914 -0.284 0.000 2.809 81 V HA -0.075 2.684 4.120 -2.268 0.000 0.256 81 V C 0.359 176.496 176.094 0.073 0.000 1.080 81 V CA 1.380 63.645 62.300 -0.059 0.000 1.102 81 V CB -1.091 30.744 31.823 0.020 0.000 0.705 81 V HN 0.643 nan 8.190 nan 0.000 0.475 82 Y N -2.070 118.230 120.300 -0.000 0.000 2.581 82 Y HA 0.753 3.942 4.550 -2.269 0.000 0.345 82 Y C -0.139 175.814 175.900 0.088 0.000 1.036 82 Y CA -0.835 57.301 58.100 0.059 0.000 1.042 82 Y CB 1.157 39.690 38.460 0.123 0.000 1.289 82 Y HN 0.260 nan 8.280 nan 0.000 0.471 83 G N 1.249 110.094 108.800 0.075 0.000 2.716 83 G HA2 0.158 2.757 3.960 -2.268 0.000 0.686 83 G HA3 0.158 2.757 3.960 -2.268 0.000 0.686 83 G C -0.316 174.584 174.900 0.001 0.000 1.337 83 G CA -0.519 44.599 45.100 0.032 0.000 0.829 83 G HN 1.568 nan 8.290 nan 0.000 0.599 84 T N -0.707 113.878 114.554 0.050 0.000 2.802 84 T HA 0.403 3.392 4.350 -2.268 0.000 0.305 84 T C 1.175 175.931 174.700 0.095 0.000 1.053 84 T CA 0.695 62.826 62.100 0.052 0.000 1.058 84 T CB 0.922 69.821 68.868 0.053 0.000 0.988 84 T HN 0.487 nan 8.240 nan 0.000 0.539 85 D N 1.117 121.586 120.400 0.116 0.000 2.133 85 D HA -0.106 3.174 4.640 -2.268 0.000 0.195 85 D C 2.365 178.776 176.300 0.185 0.000 0.997 85 D CA 1.824 55.957 54.000 0.222 0.000 0.840 85 D CB -0.867 40.003 40.800 0.116 0.000 0.947 85 D HN 0.755 nan 8.370 nan 0.000 0.452 86 A N 1.004 123.877 122.820 0.089 0.000 1.902 86 A HA -0.201 2.758 4.320 -2.268 0.000 0.217 86 A C 1.877 179.505 177.584 0.074 0.000 1.181 86 A CA 1.843 53.914 52.037 0.058 0.000 0.623 86 A CB -0.445 18.574 19.000 0.031 0.000 0.818 86 A HN 0.034 nan 8.150 nan 0.000 0.443 87 D N -1.357 119.096 120.400 0.089 0.000 2.117 87 D HA -0.093 3.186 4.640 -2.268 0.000 0.198 87 D C 1.588 177.943 176.300 0.092 0.000 0.982 87 D CA 0.999 55.050 54.000 0.084 0.000 0.828 87 D CB -0.392 40.468 40.800 0.099 0.000 0.967 87 D HN 0.423 nan 8.370 nan 0.000 0.464 88 F N 1.724 121.645 119.950 -0.049 0.000 2.102 88 F HA -0.126 3.040 4.527 -2.269 0.000 0.298 88 F C 2.210 177.993 175.800 -0.029 0.000 1.105 88 F CA 1.384 59.319 58.000 -0.109 0.000 1.239 88 F CB -0.036 38.880 39.000 -0.140 0.000 0.991 88 F HN -0.204 nan 8.300 nan 0.000 0.474 89 K N -0.490 119.993 120.400 0.139 0.000 2.063 89 K HA -0.216 2.743 4.320 -2.268 0.000 0.208 89 K C 2.488 179.037 176.600 -0.085 0.000 1.048 89 K CA 1.577 57.871 56.287 0.012 0.000 0.928 89 K CB -0.510 32.017 32.500 0.044 0.000 0.713 89 K HN 0.305 nan 8.250 nan 0.000 0.442 90 S N 0.708 116.383 115.700 -0.040 0.000 2.368 90 S HA -0.156 2.953 4.470 -2.268 0.000 0.225 90 S C 1.357 175.928 174.600 -0.047 0.000 1.030 90 S CA 1.724 59.906 58.200 -0.029 0.000 0.999 90 S CB -0.360 62.840 63.200 -0.001 0.000 0.844 90 S HN 0.348 nan 8.310 nan 0.000 0.459 91 D N 1.288 121.622 120.400 -0.109 0.000 2.117 91 D HA -0.034 3.246 4.640 -2.268 0.000 0.197 91 D C 1.879 178.072 176.300 -0.179 0.000 0.987 91 D CA 1.124 55.045 54.000 -0.132 0.000 0.829 91 D CB -0.411 40.289 40.800 -0.167 0.000 0.961 91 D HN 0.467 nan 8.370 nan 0.000 0.460 92 I N 0.715 121.080 120.570 -0.341 0.000 2.179 92 I HA -0.269 2.540 4.170 -2.268 0.000 0.242 92 I C 2.293 178.310 176.117 -0.166 0.000 1.088 92 I CA 0.909 62.010 61.300 -0.331 0.000 1.357 92 I CB -0.195 37.540 38.000 -0.442 0.000 1.051 92 I HN -0.088 nan 8.210 nan 0.000 0.409 93 S N -0.104 115.527 115.700 -0.115 0.000 2.383 93 S HA -0.262 2.847 4.470 -2.268 0.000 0.229 93 S C 1.922 176.509 174.600 -0.020 0.000 1.030 93 S CA 1.480 59.644 58.200 -0.060 0.000 1.002 93 S CB -0.526 62.654 63.200 -0.035 0.000 0.829 93 S HN 0.437 nan 8.310 nan 0.000 0.467 94 Y N 2.192 122.432 120.300 -0.101 0.000 2.145 94 Y HA -0.078 3.111 4.550 -2.268 0.000 0.286 94 Y C 1.955 177.809 175.900 -0.077 0.000 1.145 94 Y CA 1.302 59.357 58.100 -0.076 0.000 1.148 94 Y CB -0.394 38.025 38.460 -0.068 0.000 0.981 94 Y HN 0.128 nan 8.280 nan 0.000 0.507 95 L N 0.086 121.315 121.223 0.010 0.000 2.046 95 L HA -0.260 2.719 4.340 -2.268 0.000 0.208 95 L C 2.389 179.186 176.870 -0.122 0.000 1.077 95 L CA 1.741 56.541 54.840 -0.066 0.000 0.747 95 L CB -0.611 41.411 42.059 -0.062 0.000 0.896 95 L HN 0.217 nan 8.230 nan 0.000 0.432 96 K N 0.030 120.363 120.400 -0.112 0.000 2.097 96 K HA -0.147 2.812 4.320 -2.268 0.000 0.206 96 K C 2.283 178.814 176.600 -0.115 0.000 1.049 96 K CA 1.673 57.901 56.287 -0.098 0.000 0.933 96 K CB -0.183 32.267 32.500 -0.083 0.000 0.717 96 K HN 0.376 nan 8.250 nan 0.000 0.442 97 S N 0.916 116.519 115.700 -0.161 0.000 2.447 97 S HA -0.051 3.058 4.470 -2.268 0.000 0.233 97 S C 1.498 175.975 174.600 -0.205 0.000 1.006 97 S CA 0.873 58.965 58.200 -0.181 0.000 0.957 97 S CB 0.045 63.111 63.200 -0.222 0.000 0.773 97 S HN 0.078 nan 8.310 nan 0.000 0.507 98 K N 0.703 120.960 120.400 -0.238 0.000 2.374 98 K HA 0.304 3.264 4.320 -2.268 0.000 0.196 98 K C 1.362 177.898 176.600 -0.108 0.000 1.023 98 K CA 0.573 56.743 56.287 -0.195 0.000 1.103 98 K CB -0.051 32.312 32.500 -0.229 0.000 0.848 98 K HN 0.592 nan 8.250 nan 0.000 0.528 99 G N 1.617 110.363 108.800 -0.090 0.000 2.175 99 G HA2 -0.219 2.380 3.960 -2.268 0.000 0.244 99 G HA3 -0.219 2.380 3.960 -2.268 0.000 0.244 99 G C -0.000 174.877 174.900 -0.038 0.000 0.982 99 G CA -0.146 44.922 45.100 -0.055 0.000 0.641 99 G HN 0.137 nan 8.290 nan 0.000 0.527 100 K N 0.409 120.783 120.400 -0.044 0.000 2.168 100 K HA 0.575 3.534 4.320 -2.268 0.000 0.258 100 K C 0.238 176.820 176.600 -0.031 0.000 1.010 100 K CA -0.208 56.066 56.287 -0.022 0.000 0.929 100 K CB 0.802 33.292 32.500 -0.017 0.000 0.998 100 K HN 0.087 nan 8.250 nan 0.000 0.479 101 K N 1.062 121.452 120.400 -0.016 0.000 2.221 101 K HA 0.413 3.372 4.320 -2.268 0.000 0.258 101 K C -0.626 175.949 176.600 -0.041 0.000 0.944 101 K CA -0.910 55.359 56.287 -0.029 0.000 0.823 101 K CB 1.760 34.251 32.500 -0.015 0.000 1.113 101 K HN 0.222 nan 8.250 nan 0.000 0.431 102 V N 2.927 122.814 119.914 -0.045 0.000 2.350 102 V HA 0.343 3.102 4.120 -2.268 0.000 0.285 102 V C -0.311 175.824 176.094 0.069 0.000 1.014 102 V CA -0.972 61.313 62.300 -0.025 0.000 0.831 102 V CB 1.733 33.513 31.823 -0.073 0.000 1.000 102 V HN 0.388 nan 8.190 nan 0.000 0.433 103 V N 5.751 125.652 119.914 -0.022 0.000 2.513 103 V HA 0.463 3.222 4.120 -2.268 0.000 0.299 103 V C -0.293 175.619 176.094 -0.303 0.000 1.035 103 V CA -0.765 61.455 62.300 -0.134 0.000 0.889 103 V CB 2.027 33.761 31.823 -0.148 0.000 0.988 103 V HN 0.694 nan 8.190 nan 0.000 0.440 104 L N 4.345 125.200 121.223 -0.613 0.000 2.281 104 L HA 0.491 3.470 4.340 -2.268 0.000 0.285 104 L C 0.373 177.078 176.870 -0.275 0.000 1.074 104 L CA 0.834 55.184 54.840 -0.816 0.000 0.817 104 L CB 1.278 42.568 42.059 -1.280 0.000 1.168 104 L HN 0.708 nan 8.230 nan 0.000 0.434 105 S N 5.325 120.995 115.700 -0.050 0.000 2.480 105 S HA 0.627 3.736 4.470 -2.268 0.000 0.286 105 S C -0.314 174.510 174.600 0.374 0.000 1.180 105 S CA -0.583 57.770 58.200 0.255 0.000 1.075 105 S CB 0.242 63.764 63.200 0.537 0.000 0.996 105 S HN 0.492 nan 8.310 nan 0.000 0.487 106 I N 4.960 125.709 120.570 0.298 0.000 2.330 106 I HA 0.705 3.514 4.170 -2.268 0.000 0.289 106 I C 0.837 177.034 176.117 0.133 0.000 1.001 106 I CA 0.355 61.802 61.300 0.245 0.000 1.193 106 I CB 1.177 39.321 38.000 0.239 0.000 1.345 106 I HN 0.898 nan 8.210 nan 0.000 0.461 107 G N 3.156 111.913 108.800 -0.072 0.000 2.398 107 G HA2 0.528 3.127 3.960 -2.268 0.000 0.251 107 G HA3 0.528 3.127 3.960 -2.268 0.000 0.251 107 G C -0.338 173.933 174.900 -1.049 0.000 1.277 107 G CA 0.102 44.931 45.100 -0.451 0.000 0.927 107 G HN 1.116 nan 8.290 nan 0.000 0.477 108 G N -0.935 107.107 108.800 -1.263 0.000 2.860 108 G HA2 0.154 2.753 3.960 -2.268 0.000 0.553 108 G HA3 0.154 2.753 3.960 -2.268 0.000 0.553 108 G C 1.107 175.733 174.900 -0.458 0.000 1.439 108 G CA 1.004 45.493 45.100 -1.018 0.000 0.879 108 G HN 1.936 nan 8.290 nan 0.000 0.545 109 Q N -0.514 119.107 119.800 -0.297 0.000 2.197 109 Q HA -0.159 2.820 4.340 -2.268 0.000 0.207 109 Q C 1.740 177.657 176.000 -0.139 0.000 0.984 109 Q CA 2.052 57.742 55.803 -0.189 0.000 0.869 109 Q CB -0.233 28.416 28.738 -0.149 0.000 0.906 109 Q HN 0.698 nan 8.270 nan 0.000 0.426 110 N N 0.196 118.823 118.700 -0.122 0.000 2.280 110 N HA 0.115 3.494 4.740 -2.268 0.000 0.192 110 N C 0.570 176.056 175.510 -0.040 0.000 1.109 110 N CA 0.179 53.196 53.050 -0.057 0.000 0.855 110 N CB 0.585 39.064 38.487 -0.013 0.000 0.974 110 N HN 0.346 nan 8.380 nan 0.000 0.482 111 G N 0.808 109.544 108.800 -0.106 0.000 3.530 111 G HA2 0.135 2.734 3.960 -2.268 0.000 0.269 111 G HA3 0.135 2.734 3.960 -2.268 0.000 0.269 111 G C 0.045 174.907 174.900 -0.063 0.000 1.314 111 G CA -0.252 44.805 45.100 -0.072 0.000 1.441 111 G HN 0.016 nan 8.290 nan 0.000 0.595 112 V N 1.235 121.122 119.914 -0.045 0.000 2.403 112 V HA 0.110 2.869 4.120 -2.268 0.000 0.265 112 V C 0.048 176.129 176.094 -0.022 0.000 1.034 112 V CA 0.027 62.302 62.300 -0.041 0.000 1.036 112 V CB 0.946 32.751 31.823 -0.029 0.000 1.032 112 V HN 0.083 nan 8.190 nan 0.000 0.478 113 V N 7.595 127.477 119.914 -0.053 0.000 2.407 113 V HA 0.482 3.241 4.120 -2.268 0.000 0.291 113 V C -0.218 175.802 176.094 -0.123 0.000 1.018 113 V CA -0.435 61.813 62.300 -0.088 0.000 0.842 113 V CB 1.654 33.380 31.823 -0.162 0.000 0.996 113 V HN 0.633 nan 8.190 nan 0.000 0.426 114 L N 6.311 127.478 121.223 -0.092 0.000 2.356 114 L HA 0.603 3.582 4.340 -2.268 0.000 0.277 114 L C -0.580 176.237 176.870 -0.089 0.000 0.996 114 L CA -0.471 54.322 54.840 -0.078 0.000 0.822 114 L CB 1.934 43.975 42.059 -0.030 0.000 1.256 114 L HN 0.481 nan 8.230 nan 0.000 0.413 115 L N 5.211 126.370 121.223 -0.107 0.000 2.679 115 L HA 0.296 3.275 4.340 -2.268 0.000 0.238 115 L C -1.599 175.243 176.870 -0.047 0.000 1.330 115 L CA -1.127 53.658 54.840 -0.091 0.000 0.935 115 L CB 0.816 42.783 42.059 -0.154 0.000 1.243 115 L HN 0.404 nan 8.230 nan 0.000 0.484 116 P HA -0.048 nan 4.420 nan 0.000 0.229 116 P C -0.377 176.921 177.300 -0.005 0.000 1.160 116 P CA 0.935 64.028 63.100 -0.011 0.000 0.777 116 P CB 0.191 31.888 31.700 -0.005 0.000 0.814 117 D N -2.632 117.767 120.400 -0.002 0.000 2.664 117 D HA 0.092 3.371 4.640 -2.268 0.000 0.292 117 D C 0.366 176.672 176.300 0.010 0.000 1.214 117 D CA -0.900 53.103 54.000 0.005 0.000 0.932 117 D CB -0.436 40.368 40.800 0.007 0.000 1.420 117 D HN -0.311 nan 8.370 nan 0.000 0.471 118 N N -0.559 118.150 118.700 0.014 0.000 2.223 118 N HA -0.097 3.282 4.740 -2.268 0.000 0.185 118 N C 1.673 177.199 175.510 0.027 0.000 1.016 118 N CA 1.157 54.220 53.050 0.021 0.000 0.863 118 N CB -0.093 38.404 38.487 0.018 0.000 0.983 118 N HN 0.490 nan 8.380 nan 0.000 0.429 119 A N 1.334 124.169 122.820 0.024 0.000 1.877 119 A HA -0.033 2.926 4.320 -2.268 0.000 0.216 119 A C 2.364 179.972 177.584 0.039 0.000 1.186 119 A CA 1.698 53.752 52.037 0.028 0.000 0.620 119 A CB -0.860 18.154 19.000 0.022 0.000 0.822 119 A HN 0.340 nan 8.150 nan 0.000 0.443 120 A N -0.339 122.502 122.820 0.035 0.000 1.898 120 A HA -0.153 2.806 4.320 -2.268 0.000 0.216 120 A C 2.137 179.766 177.584 0.075 0.000 1.181 120 A CA 1.949 54.013 52.037 0.045 0.000 0.620 120 A CB -0.490 18.520 19.000 0.017 0.000 0.819 120 A HN 0.544 nan 8.150 nan 0.000 0.442 121 K N -0.474 119.962 120.400 0.060 0.000 2.074 121 K HA -0.243 2.716 4.320 -2.268 0.000 0.209 121 K C 1.307 177.997 176.600 0.149 0.000 1.048 121 K CA 1.945 58.292 56.287 0.100 0.000 0.926 121 K CB -0.244 32.294 32.500 0.063 0.000 0.713 121 K HN 0.386 nan 8.250 nan 0.000 0.444 122 D N 0.033 120.488 120.400 0.091 0.000 2.144 122 D HA -0.099 3.180 4.640 -2.268 0.000 0.200 122 D C 2.031 178.377 176.300 0.076 0.000 0.978 122 D CA 0.918 54.959 54.000 0.068 0.000 0.833 122 D CB -0.047 40.776 40.800 0.038 0.000 0.961 122 D HN 0.238 nan 8.370 nan 0.000 0.470 123 R N -0.381 120.175 120.500 0.094 0.000 2.081 123 R HA -0.117 2.862 4.340 -2.268 0.000 0.235 123 R C 2.231 178.612 176.300 0.136 0.000 1.131 123 R CA 0.740 56.898 56.100 0.097 0.000 0.960 123 R CB -0.448 29.909 30.300 0.095 0.000 0.856 123 R HN 0.195 nan 8.270 nan 0.000 0.436 124 F N 1.551 121.515 119.950 0.023 0.000 2.075 124 F HA -0.146 3.020 4.527 -2.269 0.000 0.297 124 F C 2.017 177.836 175.800 0.031 0.000 1.113 124 F CA 1.313 59.331 58.000 0.031 0.000 1.218 124 F CB -0.274 38.742 39.000 0.026 0.000 0.984 124 F HN -0.146 nan 8.300 nan 0.000 0.472 125 I N 0.589 121.172 120.570 0.021 0.000 2.127 125 I HA -0.390 2.419 4.170 -2.268 0.000 0.241 125 I C 2.022 178.059 176.117 -0.134 0.000 1.075 125 I CA 2.201 63.439 61.300 -0.103 0.000 1.334 125 I CB -0.776 37.214 38.000 -0.016 0.000 1.040 125 I HN 0.227 nan 8.210 nan 0.000 0.405 126 N N 0.207 118.866 118.700 -0.069 0.000 2.120 126 N HA -0.185 3.195 4.740 -2.268 0.000 0.188 126 N C 1.973 177.457 175.510 -0.044 0.000 1.024 126 N CA 1.629 54.641 53.050 -0.063 0.000 0.852 126 N CB -0.114 38.357 38.487 -0.028 0.000 1.003 126 N HN 0.376 nan 8.380 nan 0.000 0.424 127 S N 0.932 116.613 115.700 -0.031 0.000 2.368 127 S HA -0.076 3.033 4.470 -2.268 0.000 0.225 127 S C 1.938 176.528 174.600 -0.017 0.000 1.030 127 S CA 0.713 58.913 58.200 0.000 0.000 0.999 127 S CB -0.600 62.619 63.200 0.032 0.000 0.844 127 S HN 0.245 nan 8.310 nan 0.000 0.459 128 I N 1.873 122.364 120.570 -0.132 0.000 2.252 128 I HA -0.200 2.609 4.170 -2.268 0.000 0.245 128 I C 3.042 179.166 176.117 0.012 0.000 1.102 128 I CA 1.455 62.681 61.300 -0.123 0.000 1.385 128 I CB -0.474 37.325 38.000 -0.334 0.000 1.064 128 I HN 0.385 nan 8.210 nan 0.000 0.414 129 Q N 0.237 120.038 119.800 0.001 0.000 2.084 129 Q HA -0.178 2.801 4.340 -2.268 0.000 0.202 129 Q C 2.421 178.508 176.000 0.144 0.000 0.978 129 Q CA 1.912 57.781 55.803 0.110 0.000 0.844 129 Q CB -0.162 28.517 28.738 -0.098 0.000 0.898 129 Q HN 0.417 nan 8.270 nan 0.000 0.426 130 S N 1.026 116.774 115.700 0.080 0.000 2.370 130 S HA -0.143 2.966 4.470 -2.268 0.000 0.226 130 S C 1.946 176.632 174.600 0.144 0.000 1.033 130 S CA 1.057 59.313 58.200 0.094 0.000 1.011 130 S CB -0.238 63.003 63.200 0.068 0.000 0.852 130 S HN 0.268 nan 8.310 nan 0.000 0.457 131 L N 0.685 122.026 121.223 0.197 0.000 2.056 131 L HA -0.044 2.935 4.340 -2.268 0.000 0.207 131 L C 2.209 179.334 176.870 0.426 0.000 1.078 131 L CA 0.970 56.020 54.840 0.349 0.000 0.749 131 L CB -0.537 41.743 42.059 0.368 0.000 0.901 131 L HN 0.281 nan 8.230 nan 0.000 0.433 132 I N 0.012 120.778 120.570 0.327 0.000 2.163 132 I HA -0.328 2.481 4.170 -2.268 0.000 0.243 132 I C 2.091 178.315 176.117 0.177 0.000 1.085 132 I CA 1.359 62.832 61.300 0.289 0.000 1.347 132 I CB -0.399 37.629 38.000 0.047 0.000 1.044 132 I HN 0.273 nan 8.210 nan 0.000 0.408 133 D N 0.642 121.151 120.400 0.182 0.000 2.144 133 D HA -0.207 3.072 4.640 -2.268 0.000 0.199 133 D C 2.068 178.389 176.300 0.034 0.000 0.984 133 D CA 1.191 55.272 54.000 0.135 0.000 0.834 133 D CB -0.202 40.688 40.800 0.151 0.000 0.955 133 D HN 0.306 nan 8.370 nan 0.000 0.465 134 K N -0.555 119.844 120.400 -0.001 0.000 2.025 134 K HA -0.132 2.827 4.320 -2.268 0.000 0.207 134 K C 1.445 177.833 176.600 -0.354 0.000 1.049 134 K CA 1.079 57.244 56.287 -0.203 0.000 0.933 134 K CB -0.031 32.292 32.500 -0.296 0.000 0.714 134 K HN 0.152 nan 8.250 nan 0.000 0.438 135 Y N -0.863 119.390 120.300 -0.078 0.000 2.458 135 Y HA 0.271 3.460 4.550 -2.268 0.000 0.254 135 Y C 1.108 176.756 175.900 -0.421 0.000 1.120 135 Y CA 0.310 58.234 58.100 -0.293 0.000 1.282 135 Y CB 1.155 39.282 38.460 -0.556 0.000 1.109 135 Y HN 0.332 nan 8.280 nan 0.000 0.526 136 G N 0.307 109.014 108.800 -0.155 0.000 2.182 136 G HA2 -0.299 2.300 3.960 -2.268 0.000 0.248 136 G HA3 -0.299 2.300 3.960 -2.268 0.000 0.248 136 G C -0.168 174.644 174.900 -0.145 0.000 1.042 136 G CA -0.454 44.574 45.100 -0.121 0.000 0.775 136 G HN 0.130 nan 8.290 nan 0.000 0.501 137 F N 0.538 120.484 119.950 -0.005 0.000 2.595 137 F HA 0.183 3.349 4.527 -2.268 0.000 0.359 137 F C 1.614 177.355 175.800 -0.098 0.000 1.147 137 F CA 0.378 58.333 58.000 -0.074 0.000 1.341 137 F CB 0.515 39.466 39.000 -0.082 0.000 1.104 137 F HN 0.071 nan 8.300 nan 0.000 0.603 138 D N 0.973 121.410 120.400 0.061 0.000 2.347 138 D HA 0.176 3.455 4.640 -2.268 0.000 0.213 138 D C 0.972 177.067 176.300 -0.342 0.000 0.985 138 D CA 0.909 54.865 54.000 -0.073 0.000 0.879 138 D CB 0.402 41.154 40.800 -0.080 0.000 0.919 138 D HN 0.670 nan 8.370 nan 0.000 0.526 139 G N 0.341 108.872 108.800 -0.448 0.000 2.321 139 G HA2 0.415 3.014 3.960 -2.268 0.000 0.296 139 G HA3 0.415 3.014 3.960 -2.268 0.000 0.296 139 G C -1.627 172.958 174.900 -0.525 0.000 1.287 139 G CA -0.714 43.715 45.100 -1.118 0.000 0.846 139 G HN 0.085 nan 8.290 nan 0.000 0.508 140 I N -2.066 118.240 120.570 -0.439 0.000 2.828 140 I HA 0.845 3.654 4.170 -2.268 0.000 0.302 140 I C -1.803 174.252 176.117 -0.103 0.000 1.101 140 I CA -1.035 60.176 61.300 -0.149 0.000 1.031 140 I CB 2.653 40.681 38.000 0.046 0.000 1.231 140 I HN 0.460 nan 8.210 nan 0.000 0.427 141 D N 5.051 125.443 120.400 -0.012 0.000 2.492 141 D HA 0.458 3.737 4.640 -2.268 0.000 0.248 141 D C -1.010 175.390 176.300 0.167 0.000 1.101 141 D CA -0.437 53.611 54.000 0.080 0.000 0.840 141 D CB 1.580 42.473 40.800 0.154 0.000 1.209 141 D HN 0.446 nan 8.370 nan 0.000 0.524 142 I N 3.720 124.389 120.570 0.165 0.000 2.291 142 I HA 0.393 3.202 4.170 -2.268 0.000 0.290 142 I C 0.429 176.661 176.117 0.192 0.000 1.050 142 I CA -0.482 60.936 61.300 0.196 0.000 1.245 142 I CB 0.469 38.593 38.000 0.207 0.000 1.405 142 I HN 0.598 nan 8.210 nan 0.000 0.478 143 A N 7.459 130.375 122.820 0.160 0.000 2.643 143 A HA 0.476 3.435 4.320 -2.268 0.000 0.295 143 A C -0.019 177.524 177.584 -0.068 0.000 1.065 143 A CA -0.322 51.749 52.037 0.057 0.000 0.986 143 A CB -0.142 18.946 19.000 0.147 0.000 1.212 143 A HN 0.588 nan 8.150 nan 0.000 0.516 144 L N -3.503 117.717 121.223 -0.004 0.000 2.309 144 L HA 0.753 3.733 4.340 -2.268 0.000 0.282 144 L C 0.165 176.986 176.870 -0.082 0.000 1.036 144 L CA 0.011 54.806 54.840 -0.075 0.000 0.806 144 L CB 1.003 43.034 42.059 -0.047 0.000 1.220 144 L HN 0.153 nan 8.230 nan 0.000 0.429 145 E N 0.540 120.633 120.200 -0.179 0.000 2.539 145 E HA 0.092 3.081 4.350 -2.268 0.000 0.215 145 E C -0.108 176.386 176.600 -0.176 0.000 0.965 145 E CA 0.057 56.316 56.400 -0.235 0.000 1.019 145 E CB 0.678 30.130 29.700 -0.415 0.000 1.059 145 E HN 0.867 nan 8.360 nan 0.000 0.496 146 S N 0.242 115.866 115.700 -0.127 0.000 2.544 146 S HA 0.222 3.331 4.470 -2.268 0.000 0.290 146 S C 1.294 175.859 174.600 -0.058 0.000 1.276 146 S CA 0.255 58.413 58.200 -0.071 0.000 1.075 146 S CB 0.670 63.833 63.200 -0.061 0.000 0.849 146 S HN 0.407 nan 8.310 nan 0.000 0.494 147 G N 2.306 111.130 108.800 0.040 0.000 2.189 147 G HA2 -0.232 2.367 3.960 -2.268 0.000 0.267 147 G HA3 -0.232 2.367 3.960 -2.268 0.000 0.267 147 G C 0.137 175.047 174.900 0.016 0.000 0.975 147 G CA 0.136 45.314 45.100 0.130 0.000 0.644 147 G HN 0.764 nan 8.290 nan 0.000 0.537 148 I N 1.356 121.774 120.570 -0.253 0.000 2.278 148 I HA 0.390 3.199 4.170 -2.268 0.000 0.300 148 I C -0.217 175.617 176.117 -0.472 0.000 1.174 148 I CA -0.256 60.898 61.300 -0.244 0.000 1.347 148 I CB -1.365 36.560 38.000 -0.125 0.000 1.473 148 I HN 0.126 nan 8.210 nan 0.000 0.595 149 Y N 4.551 124.858 120.300 0.011 0.000 2.470 149 Y HA 0.420 3.610 4.550 -2.268 0.000 0.341 149 Y C -0.038 175.834 175.900 -0.046 0.000 1.021 149 Y CA -0.865 57.220 58.100 -0.025 0.000 1.025 149 Y CB 1.763 40.210 38.460 -0.022 0.000 1.266 149 Y HN 0.187 nan 8.280 nan 0.000 0.448 150 L N 4.173 125.429 121.223 0.056 0.000 2.369 150 L HA 0.229 3.208 4.340 -2.268 0.000 0.279 150 L C 0.012 176.906 176.870 0.040 0.000 1.108 150 L CA -0.239 54.598 54.840 -0.006 0.000 0.852 150 L CB -0.050 41.910 42.059 -0.165 0.000 1.169 150 L HN 0.632 nan 8.230 nan 0.000 0.452 151 N N 1.842 120.570 118.700 0.046 0.000 2.371 151 N HA 0.097 3.476 4.740 -2.268 0.000 0.243 151 N C 0.432 175.962 175.510 0.033 0.000 1.287 151 N CA 0.056 53.127 53.050 0.035 0.000 0.911 151 N CB 0.595 39.099 38.487 0.029 0.000 1.142 151 N HN 0.667 nan 8.380 nan 0.000 0.451 152 G N 0.252 109.066 108.800 0.023 0.000 2.391 152 G HA2 -0.015 2.584 3.960 -2.268 0.000 0.234 152 G HA3 -0.015 2.584 3.960 -2.268 0.000 0.234 152 G C 0.587 175.509 174.900 0.037 0.000 1.284 152 G CA -0.090 45.027 45.100 0.028 0.000 0.873 152 G HN 0.778 nan 8.290 nan 0.000 0.549 153 N N -0.628 118.101 118.700 0.048 0.000 2.967 153 N HA -0.171 3.208 4.740 -2.268 0.000 0.212 153 N C 0.019 175.572 175.510 0.072 0.000 0.884 153 N CA 1.361 54.442 53.050 0.051 0.000 1.030 153 N CB -0.770 37.737 38.487 0.033 0.000 1.018 153 N HN 0.653 nan 8.380 nan 0.000 0.596 154 D N 1.591 122.045 120.400 0.090 0.000 2.483 154 D HA 0.227 3.506 4.640 -2.268 0.000 0.220 154 D C 1.144 177.592 176.300 0.247 0.000 1.173 154 D CA 0.515 54.591 54.000 0.127 0.000 0.964 154 D CB 0.154 41.014 40.800 0.099 0.000 1.046 154 D HN 0.420 nan 8.370 nan 0.000 0.517 155 T N -0.296 114.390 114.554 0.220 0.000 3.010 155 T HA 0.120 3.109 4.350 -2.268 0.000 0.257 155 T C 0.617 175.363 174.700 0.077 0.000 1.020 155 T CA -0.555 61.695 62.100 0.250 0.000 0.938 155 T CB 0.205 69.143 68.868 0.116 0.000 1.049 155 T HN 0.107 nan 8.240 nan 0.000 0.522 156 N N 1.273 119.999 118.700 0.043 0.000 2.479 156 N HA 0.277 3.656 4.740 -2.268 0.000 0.261 156 N C 0.412 175.849 175.510 -0.121 0.000 0.979 156 N CA -1.348 51.605 53.050 -0.161 0.000 0.930 156 N CB 1.102 39.483 38.487 -0.176 0.000 1.172 156 N HN 0.275 nan 8.380 nan 0.000 0.499 157 F N 3.135 122.987 119.950 -0.163 0.000 2.451 157 F HA 0.158 3.326 4.527 -2.265 0.000 0.299 157 F C 1.166 176.897 175.800 -0.115 0.000 1.101 157 F CA 0.804 58.798 58.000 -0.010 0.000 1.436 157 F CB -0.066 38.952 39.000 0.030 0.000 1.074 157 F HN 0.311 nan 8.300 nan 0.000 0.553 158 K N 0.143 120.096 120.400 -0.745 0.000 2.418 158 K HA 0.080 3.039 4.320 -2.268 0.000 0.195 158 K C -0.148 176.372 176.600 -0.132 0.000 1.035 158 K CA 0.495 56.412 56.287 -0.616 0.000 1.003 158 K CB -0.136 31.855 32.500 -0.848 0.000 0.793 158 K HN 0.287 nan 8.250 nan 0.000 0.494 159 N N 1.553 120.192 118.700 -0.102 0.000 2.726 159 N HA 0.160 3.539 4.740 -2.268 0.000 0.253 159 N C -2.881 172.648 175.510 0.031 0.000 1.530 159 N CA -0.836 52.206 53.050 -0.013 0.000 0.772 159 N CB 1.545 40.004 38.487 -0.046 0.000 1.220 159 N HN 0.017 nan 8.380 nan 0.000 0.508 160 P HA 0.110 nan 4.420 nan 0.000 0.269 160 P C 0.717 178.057 177.300 0.067 0.000 1.215 160 P CA 0.141 63.302 63.100 0.101 0.000 0.780 160 P CB 1.069 32.840 31.700 0.119 0.000 0.898 161 T N -3.967 110.626 114.554 0.065 0.000 2.986 161 T HA 0.085 3.074 4.350 -2.268 0.000 0.264 161 T C 0.560 175.283 174.700 0.038 0.000 0.964 161 T CA 0.034 62.161 62.100 0.045 0.000 0.895 161 T CB -0.686 68.207 68.868 0.042 0.000 1.163 161 T HN 0.272 nan 8.240 nan 0.000 0.517 162 T N 4.651 119.231 114.554 0.042 0.000 2.834 162 T HA 0.239 3.228 4.350 -2.268 0.000 0.298 162 T C -1.695 173.016 174.700 0.020 0.000 0.966 162 T CA -0.844 61.275 62.100 0.032 0.000 1.141 162 T CB 1.347 70.238 68.868 0.037 0.000 0.905 162 T HN 0.032 nan 8.240 nan 0.000 0.535 163 P HA -0.168 nan 4.420 nan 0.000 0.216 163 P C 1.723 179.015 177.300 -0.013 0.000 1.153 163 P CA 0.786 63.888 63.100 0.003 0.000 0.858 163 P CB 0.208 31.910 31.700 0.003 0.000 0.789 164 Q N -0.172 119.618 119.800 -0.017 0.000 2.112 164 Q HA -0.180 2.799 4.340 -2.268 0.000 0.206 164 Q C 1.941 177.899 176.000 -0.071 0.000 0.987 164 Q CA 1.816 57.589 55.803 -0.049 0.000 0.858 164 Q CB -1.056 27.662 28.738 -0.034 0.000 0.905 164 Q HN 0.204 nan 8.270 nan 0.000 0.420 165 I N -1.022 119.520 120.570 -0.046 0.000 2.233 165 I HA -0.196 2.613 4.170 -2.268 0.000 0.243 165 I C 2.067 178.171 176.117 -0.022 0.000 1.093 165 I CA 0.694 61.962 61.300 -0.054 0.000 1.380 165 I CB -0.255 37.732 38.000 -0.022 0.000 1.067 165 I HN 0.064 nan 8.210 nan 0.000 0.413 166 V N 1.463 121.379 119.914 0.003 0.000 2.332 166 V HA -0.274 2.485 4.120 -2.268 0.000 0.248 166 V C 2.120 178.220 176.094 0.009 0.000 1.055 166 V CA 1.961 64.272 62.300 0.019 0.000 1.038 166 V CB -0.840 30.997 31.823 0.024 0.000 0.651 166 V HN 0.452 nan 8.190 nan 0.000 0.450 167 N N -0.153 118.541 118.700 -0.010 0.000 2.216 167 N HA -0.076 3.303 4.740 -2.268 0.000 0.183 167 N C 1.617 177.115 175.510 -0.021 0.000 1.017 167 N CA 0.937 53.980 53.050 -0.012 0.000 0.861 167 N CB -0.439 38.033 38.487 -0.026 0.000 0.986 167 N HN 0.365 nan 8.380 nan 0.000 0.428 168 L N 1.361 122.543 121.223 -0.067 0.000 2.046 168 L HA 0.021 3.000 4.340 -2.268 0.000 0.208 168 L C 1.910 178.787 176.870 0.011 0.000 1.077 168 L CA 1.217 56.009 54.840 -0.080 0.000 0.747 168 L CB -0.589 41.379 42.059 -0.153 0.000 0.896 168 L HN 0.071 nan 8.230 nan 0.000 0.432 169 I N -1.296 119.279 120.570 0.009 0.000 2.127 169 I HA -0.350 2.459 4.170 -2.268 0.000 0.241 169 I C 2.694 178.848 176.117 0.062 0.000 1.075 169 I CA 1.660 62.987 61.300 0.044 0.000 1.334 169 I CB -0.603 37.428 38.000 0.053 0.000 1.040 169 I HN 0.356 nan 8.210 nan 0.000 0.405 170 S N 0.440 116.172 115.700 0.054 0.000 2.359 170 S HA -0.230 2.879 4.470 -2.268 0.000 0.224 170 S C 2.199 176.846 174.600 0.080 0.000 1.035 170 S CA 1.595 59.830 58.200 0.057 0.000 1.018 170 S CB -0.275 62.952 63.200 0.045 0.000 0.876 170 S HN 0.479 nan 8.310 nan 0.000 0.448 171 A N 1.256 124.146 122.820 0.117 0.000 1.877 171 A HA 0.006 2.965 4.320 -2.268 0.000 0.216 171 A C 2.144 179.833 177.584 0.175 0.000 1.186 171 A CA 1.569 53.719 52.037 0.189 0.000 0.620 171 A CB -0.805 18.430 19.000 0.391 0.000 0.822 171 A HN 0.630 nan 8.150 nan 0.000 0.443 172 I N -0.851 119.828 120.570 0.182 0.000 2.226 172 I HA -0.280 2.529 4.170 -2.268 0.000 0.245 172 I C 2.794 178.984 176.117 0.121 0.000 1.100 172 I CA 1.376 62.777 61.300 0.169 0.000 1.374 172 I CB -0.345 37.747 38.000 0.153 0.000 1.057 172 I HN 0.294 nan 8.210 nan 0.000 0.413 173 R N 0.089 120.644 120.500 0.091 0.000 2.073 173 R HA -0.128 2.851 4.340 -2.268 0.000 0.234 173 R C 2.348 178.675 176.300 0.045 0.000 1.134 173 R CA 1.994 58.133 56.100 0.064 0.000 0.952 173 R CB -0.772 29.557 30.300 0.048 0.000 0.850 173 R HN 0.344 nan 8.270 nan 0.000 0.433 174 T N 1.584 116.162 114.554 0.040 0.000 2.684 174 T HA -0.125 2.864 4.350 -2.268 0.000 0.267 174 T C 1.956 176.646 174.700 -0.017 0.000 1.036 174 T CA 1.376 63.482 62.100 0.009 0.000 1.148 174 T CB -0.198 68.674 68.868 0.007 0.000 0.863 174 T HN 0.151 nan 8.240 nan 0.000 0.436 175 I N 0.909 121.477 120.570 -0.002 0.000 2.226 175 I HA -0.180 2.629 4.170 -2.268 0.000 0.245 175 I C 2.802 178.873 176.117 -0.077 0.000 1.100 175 I CA 1.081 62.365 61.300 -0.028 0.000 1.374 175 I CB -0.448 37.571 38.000 0.031 0.000 1.057 175 I HN 0.236 nan 8.210 nan 0.000 0.413 176 S N 0.657 116.359 115.700 0.003 0.000 2.359 176 S HA -0.242 2.868 4.470 -2.268 0.000 0.224 176 S C 1.775 176.361 174.600 -0.023 0.000 1.035 176 S CA 1.906 60.127 58.200 0.034 0.000 1.018 176 S CB -0.326 62.962 63.200 0.147 0.000 0.876 176 S HN 0.365 nan 8.310 nan 0.000 0.448 177 D N 0.112 120.501 120.400 -0.018 0.000 2.221 177 D HA -0.106 3.173 4.640 -2.268 0.000 0.204 177 D C 1.693 177.929 176.300 -0.107 0.000 0.982 177 D CA 0.903 54.880 54.000 -0.038 0.000 0.857 177 D CB -0.580 40.208 40.800 -0.020 0.000 0.934 177 D HN 0.614 nan 8.370 nan 0.000 0.475 178 H N -1.443 117.440 119.070 -0.312 0.000 2.491 178 H HA -0.116 3.079 4.556 -2.269 0.000 0.290 178 H C 0.708 175.578 175.328 -0.764 0.000 1.050 178 H CA 1.054 56.761 56.048 -0.568 0.000 1.309 178 H CB 0.367 29.662 29.762 -0.778 0.000 1.392 178 H HN 0.250 nan 8.280 nan 0.000 0.554 179 Y N -1.078 119.060 120.300 -0.270 0.000 2.432 179 Y HA 0.269 3.458 4.550 -2.268 0.000 0.252 179 Y C 1.383 177.233 175.900 -0.083 0.000 1.097 179 Y CA 0.483 58.431 58.100 -0.254 0.000 1.250 179 Y CB 1.049 39.217 38.460 -0.487 0.000 1.245 179 Y HN 0.311 nan 8.280 nan 0.000 0.522 180 G N 1.469 110.300 108.800 0.051 0.000 2.728 180 G HA2 -0.204 2.395 3.960 -2.268 0.000 0.294 180 G HA3 -0.204 2.395 3.960 -2.268 0.000 0.294 180 G C -1.990 172.998 174.900 0.147 0.000 1.342 180 G CA -0.402 44.743 45.100 0.075 0.000 0.866 180 G HN 0.008 nan 8.290 nan 0.000 0.534 181 P HA 0.073 nan 4.420 nan 0.000 0.230 181 P C 0.708 178.069 177.300 0.102 0.000 1.158 181 P CA 1.555 64.713 63.100 0.096 0.000 0.769 181 P CB 0.034 31.767 31.700 0.055 0.000 0.807 182 D N -1.308 119.163 120.400 0.119 0.000 2.323 182 D HA 0.004 3.283 4.640 -2.268 0.000 0.209 182 D C 0.372 176.749 176.300 0.128 0.000 0.973 182 D CA 0.131 54.190 54.000 0.100 0.000 0.874 182 D CB -0.458 40.394 40.800 0.086 0.000 0.930 182 D HN 0.098 nan 8.370 nan 0.000 0.521 183 F N 1.447 121.417 119.950 0.032 0.000 2.538 183 F HA 0.189 3.356 4.527 -2.267 0.000 0.371 183 F C -0.089 175.703 175.800 -0.013 0.000 1.087 183 F CA -0.466 57.546 58.000 0.019 0.000 1.250 183 F CB 0.446 39.499 39.000 0.089 0.000 1.110 183 F HN -0.206 nan 8.300 nan 0.000 0.570 184 L N 7.496 128.330 121.223 -0.647 0.000 2.292 184 L HA 0.479 3.458 4.340 -2.268 0.000 0.284 184 L C -1.463 175.044 176.870 -0.605 0.000 1.065 184 L CA -0.973 53.575 54.840 -0.487 0.000 0.806 184 L CB 1.153 42.984 42.059 -0.381 0.000 1.175 184 L HN 0.699 nan 8.230 nan 0.000 0.431 185 L N 5.328 126.330 121.223 -0.369 0.000 2.372 185 L HA 0.604 3.583 4.340 -2.268 0.000 0.274 185 L C -0.533 176.115 176.870 -0.371 0.000 0.988 185 L CA 0.158 54.844 54.840 -0.256 0.000 0.833 185 L CB 1.748 43.781 42.059 -0.044 0.000 1.236 185 L HN 0.684 nan 8.230 nan 0.000 0.410 186 S N 4.878 120.378 115.700 -0.334 0.000 2.671 186 S HA 0.961 4.070 4.470 -2.268 0.000 0.299 186 S C -0.579 173.927 174.600 -0.156 0.000 1.116 186 S CA -0.900 57.061 58.200 -0.399 0.000 0.912 186 S CB 1.927 64.847 63.200 -0.467 0.000 1.130 186 S HN 0.778 nan 8.310 nan 0.000 0.501 187 M N -0.595 118.893 119.600 -0.186 0.000 2.520 187 M HA 0.856 3.975 4.480 -2.268 0.000 0.283 187 M C -1.349 174.921 176.300 -0.049 0.000 1.237 187 M CA -1.141 54.150 55.300 -0.015 0.000 0.885 187 M CB 2.154 34.819 32.600 0.108 0.000 1.727 187 M HN 0.857 nan 8.290 nan 0.000 0.468 188 A N 1.553 124.407 122.820 0.055 0.000 3.308 188 A HA 0.609 3.568 4.320 -2.268 0.000 0.275 188 A C -2.837 174.636 177.584 -0.185 0.000 0.950 188 A CA -1.142 50.977 52.037 0.137 0.000 0.987 188 A CB -0.131 19.148 19.000 0.465 0.000 1.146 188 A HN 0.603 nan 8.150 nan 0.000 0.488 189 P HA 0.241 nan 4.420 nan 0.000 0.274 189 P C -0.157 176.874 177.300 -0.448 0.000 1.246 189 P CA 0.034 62.656 63.100 -0.798 0.000 0.795 189 P CB 0.891 31.792 31.700 -1.332 0.000 1.006 190 E N -0.585 119.354 120.200 -0.435 0.000 2.371 190 E HA 0.065 3.054 4.350 -2.268 0.000 0.257 190 E C 1.401 177.943 176.600 -0.096 0.000 1.134 190 E CA -0.048 56.220 56.400 -0.220 0.000 0.919 190 E CB 0.201 29.813 29.700 -0.145 0.000 1.025 190 E HN 0.482 nan 8.360 nan 0.000 0.438 191 T N -1.383 113.108 114.554 -0.104 0.000 2.788 191 T HA -0.187 2.802 4.350 -2.268 0.000 0.268 191 T C 1.869 176.497 174.700 -0.119 0.000 1.044 191 T CA 0.993 63.032 62.100 -0.102 0.000 1.139 191 T CB -0.254 68.556 68.868 -0.097 0.000 0.867 191 T HN 0.479 nan 8.240 nan 0.000 0.454 192 A N 0.691 123.368 122.820 -0.238 0.000 1.978 192 A HA -0.014 2.945 4.320 -2.268 0.000 0.220 192 A C 2.043 179.300 177.584 -0.546 0.000 1.170 192 A CA 1.223 52.866 52.037 -0.657 0.000 0.636 192 A CB -1.160 17.036 19.000 -1.341 0.000 0.810 192 A HN 0.699 nan 8.150 nan 0.000 0.448 193 Y N -1.417 118.676 120.300 -0.345 0.000 2.516 193 Y HA 0.047 3.235 4.550 -2.270 0.000 0.291 193 Y C 1.879 177.743 175.900 -0.061 0.000 1.131 193 Y CA 0.815 58.805 58.100 -0.184 0.000 1.281 193 Y CB 0.137 38.519 38.460 -0.129 0.000 1.013 193 Y HN 0.148 nan 8.280 nan 0.000 0.554 194 V N -1.797 118.142 119.914 0.042 0.000 3.938 194 V HA -0.063 2.696 4.120 -2.268 0.000 0.193 194 V C 1.433 177.517 176.094 -0.016 0.000 1.148 194 V CA 0.103 62.413 62.300 0.017 0.000 1.354 194 V CB -0.477 31.338 31.823 -0.014 0.000 1.627 194 V HN -0.102 nan 8.190 nan 0.000 0.512 195 Q N 1.483 121.205 119.800 -0.130 0.000 2.234 195 Q HA -0.057 2.922 4.340 -2.268 0.000 0.206 195 Q C 2.043 177.999 176.000 -0.074 0.000 0.980 195 Q CA 1.641 57.274 55.803 -0.284 0.000 0.869 195 Q CB -0.795 27.759 28.738 -0.307 0.000 0.912 195 Q HN 0.724 nan 8.270 nan 0.000 0.436 196 G N -0.074 108.775 108.800 0.082 0.000 2.462 196 G HA2 -0.224 2.375 3.960 -2.268 0.000 0.220 196 G HA3 -0.224 2.375 3.960 -2.268 0.000 0.220 196 G C 1.358 176.520 174.900 0.437 0.000 1.121 196 G CA 0.669 46.003 45.100 0.390 0.000 0.758 196 G HN 0.507 nan 8.290 nan 0.000 0.559 197 G N -0.364 108.634 108.800 0.330 0.000 2.498 197 G HA2 -0.248 2.351 3.960 -2.268 0.000 0.219 197 G HA3 -0.248 2.351 3.960 -2.268 0.000 0.219 197 G C 1.477 176.667 174.900 0.483 0.000 1.119 197 G CA 0.873 46.238 45.100 0.442 0.000 0.766 197 G HN 0.470 nan 8.290 nan 0.000 0.552 198 Y N 1.599 122.043 120.300 0.240 0.000 2.293 198 Y HA -0.051 3.144 4.550 -2.260 0.000 0.291 198 Y C 2.809 178.794 175.900 0.141 0.000 1.137 198 Y CA 1.665 59.879 58.100 0.190 0.000 1.202 198 Y CB 0.150 38.568 38.460 -0.070 0.000 0.990 198 Y HN 0.216 nan 8.280 nan 0.000 0.537 199 S N -0.532 115.241 115.700 0.122 0.000 2.427 199 S HA 0.466 3.575 4.470 -2.268 0.000 0.224 199 S C 0.442 175.004 174.600 -0.064 0.000 1.047 199 S CA 0.336 58.506 58.200 -0.049 0.000 0.953 199 S CB -0.076 63.073 63.200 -0.086 0.000 0.824 199 S HN 0.414 nan 8.310 nan 0.000 0.502 200 A N 0.184 123.036 122.820 0.052 0.000 2.606 200 A HA 0.710 3.669 4.320 -2.268 0.000 0.293 200 A C -2.110 175.640 177.584 0.278 0.000 1.082 200 A CA -0.453 51.627 52.037 0.070 0.000 0.685 200 A CB 0.935 19.855 19.000 -0.134 0.000 1.284 200 A HN 0.250 nan 8.150 nan 0.000 0.408 201 Y N 0.795 121.165 120.300 0.117 0.000 2.488 201 Y HA 0.571 3.760 4.550 -2.269 0.000 0.330 201 Y C 0.242 176.221 175.900 0.132 0.000 1.013 201 Y CA 0.538 58.727 58.100 0.148 0.000 1.304 201 Y CB 1.381 39.922 38.460 0.134 0.000 1.098 201 Y HN 1.591 nan 8.280 nan 0.000 0.498 202 G N 2.058 110.770 108.800 -0.147 0.000 2.376 202 G HA2 0.404 3.003 3.960 -2.268 0.000 0.302 202 G HA3 0.404 3.003 3.960 -2.268 0.000 0.302 202 G C -0.506 174.418 174.900 0.040 0.000 1.586 202 G CA -0.111 44.954 45.100 -0.057 0.000 0.907 202 G HN 1.037 nan 8.290 nan 0.000 0.655 203 S N -1.371 114.364 115.700 0.057 0.000 3.938 203 S HA -0.355 2.754 4.470 -2.268 0.000 0.624 203 S C 2.097 176.721 174.600 0.039 0.000 2.186 203 S CA 2.789 61.079 58.200 0.151 0.000 4.144 203 S CB -1.478 61.847 63.200 0.209 0.000 0.230 203 S HN 2.168 nan 8.310 nan 0.000 0.755 204 I N -1.105 119.408 120.570 -0.096 0.000 2.928 204 I HA 0.224 3.033 4.170 -2.268 0.000 0.266 204 I C 0.691 176.359 176.117 -0.750 0.000 1.234 204 I CA 0.337 61.257 61.300 -0.633 0.000 1.483 204 I CB -0.386 36.948 38.000 -1.109 0.000 1.097 204 I HN 0.431 nan 8.210 nan 0.000 0.455 205 W N 3.321 124.443 121.300 -0.297 0.000 2.529 205 W HA 0.464 3.761 4.660 -2.271 0.000 0.319 205 W C 1.481 177.891 176.519 -0.182 0.000 1.362 205 W CA 0.908 58.126 57.345 -0.212 0.000 1.348 205 W CB 0.197 29.589 29.460 -0.113 0.000 1.403 205 W HN 0.332 nan 8.180 nan 0.000 0.519 206 G N 1.822 110.637 108.800 0.026 0.000 2.148 206 G HA2 -0.343 2.256 3.960 -2.268 0.000 0.254 206 G HA3 -0.343 2.256 3.960 -2.268 0.000 0.254 206 G C 1.132 176.045 174.900 0.021 0.000 0.981 206 G CA 0.274 45.442 45.100 0.113 0.000 0.670 206 G HN 0.876 nan 8.290 nan 0.000 0.528 207 A N -1.050 121.731 122.820 -0.065 0.000 2.067 207 A HA 0.244 3.203 4.320 -2.268 0.000 0.219 207 A C 1.775 179.436 177.584 0.129 0.000 1.158 207 A CA 1.945 53.971 52.037 -0.018 0.000 0.661 207 A CB -0.289 18.687 19.000 -0.041 0.000 0.801 207 A HN 0.704 nan 8.150 nan 0.000 0.452 208 Y N -0.142 120.222 120.300 0.107 0.000 2.544 208 Y HA 0.130 3.320 4.550 -2.267 0.000 0.286 208 Y C 1.892 177.850 175.900 0.096 0.000 1.141 208 Y CA 0.320 58.473 58.100 0.088 0.000 1.299 208 Y CB -0.102 38.390 38.460 0.055 0.000 1.030 208 Y HN 0.213 nan 8.280 nan 0.000 0.543 209 L N 0.907 122.242 121.223 0.187 0.000 2.012 209 L HA -0.188 2.791 4.340 -2.268 0.000 0.210 209 L C -0.282 176.816 176.870 0.381 0.000 1.073 209 L CA 1.246 56.136 54.840 0.083 0.000 0.748 209 L CB -1.896 40.064 42.059 -0.165 0.000 0.891 209 L HN 0.137 nan 8.230 nan 0.000 0.431 210 P HA -0.163 nan 4.420 nan 0.000 0.218 210 P C 1.789 179.273 177.300 0.306 0.000 1.149 210 P CA 1.557 64.907 63.100 0.416 0.000 0.817 210 P CB 0.027 31.921 31.700 0.322 0.000 0.785 211 I N -0.605 120.064 120.570 0.164 0.000 2.202 211 I HA -0.201 2.608 4.170 -2.268 0.000 0.242 211 I C 2.668 178.893 176.117 0.181 0.000 1.091 211 I CA 1.256 62.599 61.300 0.072 0.000 1.368 211 I CB -0.721 37.163 38.000 -0.193 0.000 1.058 211 I HN -0.180 nan 8.210 nan 0.000 0.410 212 I N 0.100 120.833 120.570 0.272 0.000 2.127 212 I HA -0.369 2.440 4.170 -2.268 0.000 0.241 212 I C 2.718 179.025 176.117 0.315 0.000 1.075 212 I CA 1.913 63.401 61.300 0.313 0.000 1.334 212 I CB -0.582 37.666 38.000 0.412 0.000 1.040 212 I HN 0.186 nan 8.210 nan 0.000 0.405 213 Y N 1.699 122.189 120.300 0.318 0.000 2.181 213 Y HA -0.200 2.989 4.550 -2.270 0.000 0.288 213 Y C 2.417 178.409 175.900 0.153 0.000 1.146 213 Y CA 1.672 59.906 58.100 0.224 0.000 1.164 213 Y CB -0.689 37.995 38.460 0.372 0.000 0.982 213 Y HN 0.105 nan 8.280 nan 0.000 0.515 214 G N -0.792 108.173 108.800 0.276 0.000 2.470 214 G HA2 -0.186 2.413 3.960 -2.268 0.000 0.220 214 G HA3 -0.186 2.413 3.960 -2.268 0.000 0.220 214 G C 1.052 175.977 174.900 0.043 0.000 1.121 214 G CA 1.440 46.630 45.100 0.150 0.000 0.766 214 G HN 0.567 nan 8.290 nan 0.000 0.553 215 V N -1.555 118.386 119.914 0.045 0.000 3.159 215 V HA 0.341 3.100 4.120 -2.268 0.000 0.333 215 V C 1.873 177.969 176.094 0.003 0.000 1.424 215 V CA 0.540 62.857 62.300 0.029 0.000 1.125 215 V CB 0.198 32.059 31.823 0.063 0.000 1.075 215 V HN 0.431 nan 8.190 nan 0.000 0.482 216 K N 1.991 122.364 120.400 -0.045 0.000 2.152 216 K HA -0.206 2.753 4.320 -2.268 0.000 0.206 216 K C 1.386 177.957 176.600 -0.048 0.000 1.048 216 K CA 2.093 58.350 56.287 -0.049 0.000 0.933 216 K CB -0.553 31.874 32.500 -0.122 0.000 0.721 216 K HN 0.634 nan 8.250 nan 0.000 0.447 217 D N 0.906 121.268 120.400 -0.063 0.000 2.363 217 D HA -0.102 3.177 4.640 -2.268 0.000 0.220 217 D C 1.073 177.369 176.300 -0.006 0.000 0.994 217 D CA 0.611 54.588 54.000 -0.038 0.000 0.890 217 D CB 0.160 40.932 40.800 -0.046 0.000 0.906 217 D HN 0.252 nan 8.370 nan 0.000 0.530 218 K N -0.259 120.145 120.400 0.007 0.000 2.380 218 K HA 0.138 3.097 4.320 -2.268 0.000 0.198 218 K C 0.599 177.211 176.600 0.019 0.000 1.070 218 K CA -0.573 55.734 56.287 0.034 0.000 1.040 218 K CB 0.812 33.349 32.500 0.062 0.000 0.903 218 K HN 0.107 nan 8.250 nan 0.000 0.549 219 L N 2.535 123.757 121.223 -0.001 0.000 2.418 219 L HA 0.039 3.018 4.340 -2.268 0.000 0.274 219 L C 0.962 177.790 176.870 -0.070 0.000 1.135 219 L CA 0.782 55.601 54.840 -0.036 0.000 0.870 219 L CB 0.921 42.976 42.059 -0.006 0.000 1.154 219 L HN 0.057 nan 8.230 nan 0.000 0.462 220 T N 4.554 119.002 114.554 -0.177 0.000 2.770 220 T HA 0.051 3.040 4.350 -2.268 0.000 0.258 220 T C -0.608 174.028 174.700 -0.106 0.000 1.039 220 T CA 1.714 63.697 62.100 -0.194 0.000 1.143 220 T CB -0.211 68.438 68.868 -0.366 0.000 0.866 220 T HN 0.632 nan 8.240 nan 0.000 0.428 221 Y N -1.124 119.133 120.300 -0.072 0.000 2.641 221 Y HA 0.695 3.886 4.550 -2.266 0.000 0.333 221 Y C -1.394 174.411 175.900 -0.158 0.000 1.174 221 Y CA -2.272 55.772 58.100 -0.095 0.000 1.057 221 Y CB 0.845 39.245 38.460 -0.100 0.000 1.322 221 Y HN 0.071 nan 8.280 nan 0.000 0.457 222 I N 2.924 123.542 120.570 0.080 0.000 2.474 222 I HA 0.553 3.362 4.170 -2.268 0.000 0.294 222 I C -1.410 174.718 176.117 0.019 0.000 1.005 222 I CA -0.921 60.356 61.300 -0.038 0.000 1.113 222 I CB 1.311 39.330 38.000 0.030 0.000 1.289 222 I HN 0.921 nan 8.210 nan 0.000 0.436 223 H N 5.869 125.056 119.070 0.195 0.000 2.645 223 H HA 0.466 3.660 4.556 -2.270 0.000 0.257 223 H C -0.768 174.635 175.328 0.125 0.000 1.269 223 H CA -0.951 55.189 56.048 0.153 0.000 1.409 223 H CB 0.007 29.879 29.762 0.184 0.000 1.434 223 H HN 0.218 nan 8.280 nan 0.000 0.505 224 V N 2.662 122.702 119.914 0.210 0.000 2.901 224 V HA -0.075 2.684 4.120 -2.268 0.000 0.307 224 V C 0.727 176.940 176.094 0.199 0.000 1.084 224 V CA 0.074 62.463 62.300 0.149 0.000 1.184 224 V CB 0.583 32.496 31.823 0.151 0.000 0.941 224 V HN 0.804 nan 8.190 nan 0.000 0.493 225 Q N 3.557 123.351 119.800 -0.010 0.000 2.369 225 Q HA 0.175 3.154 4.340 -2.268 0.000 0.247 225 Q C 0.110 175.995 176.000 -0.191 0.000 1.083 225 Q CA 0.024 55.643 55.803 -0.306 0.000 0.905 225 Q CB 0.035 28.309 28.738 -0.774 0.000 1.305 225 Q HN 0.706 nan 8.270 nan 0.000 0.465 226 H N 3.617 122.672 119.070 -0.024 0.000 2.989 226 H HA 0.070 3.261 4.556 -2.276 0.000 0.284 226 H C -0.907 174.585 175.328 0.273 0.000 1.440 226 H CA -0.237 55.938 56.048 0.211 0.000 1.209 226 H CB -0.558 29.402 29.762 0.331 0.000 1.453 226 H HN 0.546 nan 8.280 nan 0.000 0.550 227 Y N -3.976 116.427 120.300 0.171 0.000 2.713 227 Y HA 0.165 3.352 4.550 -2.272 0.000 0.335 227 Y C -0.040 175.865 175.900 0.008 0.000 1.222 227 Y CA -1.915 56.225 58.100 0.066 0.000 1.061 227 Y CB 0.298 38.802 38.460 0.073 0.000 1.314 227 Y HN -0.070 nan 8.280 nan 0.000 0.453 228 N N -0.303 118.500 118.700 0.172 0.000 2.708 228 N HA -0.221 3.158 4.740 -2.268 0.000 0.251 228 N C 0.226 175.724 175.510 -0.019 0.000 1.017 228 N CA 1.174 54.252 53.050 0.047 0.000 0.742 228 N CB -0.941 37.565 38.487 0.031 0.000 0.943 228 N HN 1.004 nan 8.380 nan 0.000 0.539 229 A N -1.428 121.381 122.820 -0.018 0.000 2.508 229 A HA 0.584 3.543 4.320 -2.268 0.000 0.250 229 A C 1.610 179.190 177.584 -0.007 0.000 1.208 229 A CA 1.227 53.254 52.037 -0.016 0.000 0.960 229 A CB 0.315 19.328 19.000 0.022 0.000 1.099 229 A HN 0.924 nan 8.150 nan 0.000 0.542 230 G N 0.652 109.429 108.800 -0.037 0.000 2.620 230 G HA2 -0.254 2.345 3.960 -2.268 0.000 0.315 230 G HA3 -0.254 2.345 3.960 -2.268 0.000 0.315 230 G C 0.513 175.376 174.900 -0.061 0.000 1.179 230 G CA 1.168 46.251 45.100 -0.030 0.000 0.971 230 G HN 1.967 nan 8.290 nan 0.000 0.544 231 S N -0.709 115.007 115.700 0.026 0.000 2.632 231 S HA 0.853 3.962 4.470 -2.268 0.000 0.289 231 S C -0.148 174.586 174.600 0.224 0.000 1.115 231 S CA 0.410 58.664 58.200 0.090 0.000 0.889 231 S CB 2.080 65.323 63.200 0.071 0.000 1.116 231 S HN 2.295 nan 8.310 nan 0.000 0.486 232 G N -0.106 108.904 108.800 0.350 0.000 2.612 232 G HA2 0.663 3.262 3.960 -2.268 0.000 0.298 232 G HA3 0.663 3.262 3.960 -2.268 0.000 0.298 232 G C -1.330 173.670 174.900 0.167 0.000 1.336 232 G CA -0.981 44.263 45.100 0.240 0.000 0.953 232 G HN 0.765 nan 8.290 nan 0.000 0.482 233 I N 1.568 122.197 120.570 0.098 0.000 2.331 233 I HA 0.408 3.217 4.170 -2.268 0.000 0.292 233 I C 1.173 177.272 176.117 -0.029 0.000 0.998 233 I CA -0.451 60.901 61.300 0.087 0.000 1.267 233 I CB 1.581 39.676 38.000 0.158 0.000 1.386 233 I HN 0.530 nan 8.210 nan 0.000 0.476 234 G N 4.960 113.795 108.800 0.059 0.000 2.562 234 G HA2 0.317 2.916 3.960 -2.268 0.000 0.275 234 G HA3 0.317 2.916 3.960 -2.268 0.000 0.275 234 G C 0.710 175.477 174.900 -0.222 0.000 1.196 234 G CA -0.652 44.406 45.100 -0.070 0.000 0.908 234 G HN 0.670 nan 8.290 nan 0.000 0.524 235 M N 0.419 119.863 119.600 -0.260 0.000 2.539 235 M HA -0.062 3.057 4.480 -2.268 0.000 0.261 235 M C 1.511 177.839 176.300 0.047 0.000 1.069 235 M CA 1.053 56.194 55.300 -0.266 0.000 1.081 235 M CB -0.110 32.453 32.600 -0.063 0.000 1.412 235 M HN 0.667 nan 8.290 nan 0.000 0.482 236 D N -0.876 119.622 120.400 0.162 0.000 2.340 236 D HA 0.072 3.351 4.640 -2.268 0.000 0.220 236 D C 1.296 177.689 176.300 0.155 0.000 1.039 236 D CA 0.825 54.919 54.000 0.156 0.000 0.866 236 D CB -0.478 40.424 40.800 0.170 0.000 0.913 236 D HN 0.397 nan 8.370 nan 0.000 0.523 237 G N 0.042 108.947 108.800 0.174 0.000 2.162 237 G HA2 -0.315 2.284 3.960 -2.268 0.000 0.260 237 G HA3 -0.315 2.284 3.960 -2.268 0.000 0.260 237 G C -0.163 174.793 174.900 0.094 0.000 0.976 237 G CA 0.081 45.292 45.100 0.184 0.000 0.655 237 G HN 0.510 nan 8.290 nan 0.000 0.533 238 N N 0.299 119.036 118.700 0.062 0.000 2.487 238 N HA 0.482 3.861 4.740 -2.268 0.000 0.292 238 N C -0.313 175.041 175.510 -0.261 0.000 1.108 238 N CA -0.713 52.256 53.050 -0.134 0.000 0.956 238 N CB 0.555 38.897 38.487 -0.241 0.000 1.176 238 N HN 0.111 nan 8.380 nan 0.000 0.484 239 N N 1.118 119.631 118.700 -0.312 0.000 2.479 239 N HA 0.268 3.647 4.740 -2.268 0.000 0.285 239 N C -1.585 173.684 175.510 -0.401 0.000 1.075 239 N CA 0.034 52.960 53.050 -0.208 0.000 0.967 239 N CB 0.447 38.884 38.487 -0.083 0.000 1.137 239 N HN 0.430 nan 8.380 nan 0.000 0.472 240 Y N 0.615 120.986 120.300 0.118 0.000 2.462 240 Y HA 0.361 3.565 4.550 -2.243 0.000 0.346 240 Y C 0.432 176.442 175.900 0.182 0.000 0.976 240 Y CA -1.032 57.168 58.100 0.166 0.000 1.044 240 Y CB 1.561 40.139 38.460 0.197 0.000 1.230 240 Y HN 0.333 nan 8.280 nan 0.000 0.455 241 N N 3.055 121.891 118.700 0.226 0.000 2.499 241 N HA 0.091 3.470 4.740 -2.268 0.000 0.281 241 N C -0.600 174.727 175.510 -0.306 0.000 1.098 241 N CA -0.539 52.507 53.050 -0.007 0.000 0.979 241 N CB 1.360 39.849 38.487 0.003 0.000 1.121 241 N HN 0.701 nan 8.380 nan 0.000 0.466 242 Q N -0.042 119.336 119.800 -0.702 0.000 2.428 242 Q HA 0.182 3.161 4.340 -2.268 0.000 0.276 242 Q C 0.761 176.522 176.000 -0.398 0.000 1.059 242 Q CA 0.238 55.378 55.803 -1.105 0.000 0.923 242 Q CB 0.214 28.534 28.738 -0.696 0.000 1.283 242 Q HN 0.796 nan 8.270 nan 0.000 0.447 243 G N 0.802 109.467 108.800 -0.225 0.000 2.148 243 G HA2 -0.303 2.297 3.960 -2.268 0.000 0.254 243 G HA3 -0.303 2.297 3.960 -2.268 0.000 0.254 243 G C 0.091 174.983 174.900 -0.013 0.000 0.981 243 G CA 0.446 45.516 45.100 -0.050 0.000 0.670 243 G HN 1.210 nan 8.290 nan 0.000 0.528 244 T N -3.563 111.009 114.554 0.030 0.000 2.912 244 T HA 0.828 3.817 4.350 -2.268 0.000 0.288 244 T C 1.438 176.198 174.700 0.100 0.000 1.030 244 T CA 0.283 62.428 62.100 0.074 0.000 1.020 244 T CB 1.978 70.923 68.868 0.129 0.000 1.056 244 T HN 1.327 nan 8.240 nan 0.000 0.480 245 A N 1.526 124.361 122.820 0.025 0.000 1.883 245 A HA -0.094 2.865 4.320 -2.268 0.000 0.217 245 A C 2.000 179.672 177.584 0.147 0.000 1.186 245 A CA 1.798 53.802 52.037 -0.055 0.000 0.624 245 A CB -1.070 17.644 19.000 -0.476 0.000 0.822 245 A HN 0.919 nan 8.150 nan 0.000 0.444 246 D N -1.709 118.847 120.400 0.260 0.000 2.123 246 D HA -0.188 3.091 4.640 -2.268 0.000 0.196 246 D C 1.677 177.824 176.300 -0.255 0.000 0.992 246 D CA 1.716 55.773 54.000 0.094 0.000 0.833 246 D CB -0.438 40.418 40.800 0.094 0.000 0.954 246 D HN 0.639 nan 8.370 nan 0.000 0.455 247 Y N 2.020 122.208 120.300 -0.185 0.000 2.128 247 Y HA -0.227 2.961 4.550 -2.271 0.000 0.284 247 Y C 2.105 177.894 175.900 -0.185 0.000 1.154 247 Y CA 1.681 59.669 58.100 -0.188 0.000 1.149 247 Y CB 0.100 38.556 38.460 -0.006 0.000 0.976 247 Y HN -0.118 nan 8.280 nan 0.000 0.505 248 E N -0.246 119.989 120.200 0.059 0.000 2.077 248 E HA -0.159 2.830 4.350 -2.268 0.000 0.193 248 E C 2.439 178.986 176.600 -0.089 0.000 0.989 248 E CA 1.510 57.961 56.400 0.085 0.000 0.800 248 E CB -0.833 28.942 29.700 0.126 0.000 0.746 248 E HN 0.465 nan 8.360 nan 0.000 0.452 249 V N 1.904 121.732 119.914 -0.143 0.000 2.307 249 V HA -0.203 2.556 4.120 -2.268 0.000 0.245 249 V C 2.528 178.319 176.094 -0.504 0.000 1.045 249 V CA 1.749 63.941 62.300 -0.180 0.000 1.024 249 V CB -1.029 30.839 31.823 0.075 0.000 0.651 249 V HN 0.249 nan 8.190 nan 0.000 0.449 250 A N -0.121 122.107 122.820 -0.986 0.000 1.883 250 A HA -0.247 2.712 4.320 -2.268 0.000 0.217 250 A C 2.247 179.379 177.584 -0.754 0.000 1.186 250 A CA 2.291 53.486 52.037 -1.403 0.000 0.624 250 A CB -0.507 17.646 19.000 -1.410 0.000 0.822 250 A HN 0.411 nan 8.150 nan 0.000 0.444 251 M N -0.576 118.611 119.600 -0.688 0.000 2.132 251 M HA -0.066 3.053 4.480 -2.268 0.000 0.263 251 M C 2.518 178.651 176.300 -0.277 0.000 1.065 251 M CA 1.588 56.533 55.300 -0.591 0.000 1.122 251 M CB -1.605 30.390 32.600 -1.009 0.000 1.365 251 M HN 0.487 nan 8.290 nan 0.000 0.411 252 A N -0.085 122.669 122.820 -0.110 0.000 1.930 252 A HA -0.187 2.772 4.320 -2.268 0.000 0.217 252 A C 1.996 179.553 177.584 -0.044 0.000 1.175 252 A CA 1.998 54.051 52.037 0.026 0.000 0.627 252 A CB -0.800 18.237 19.000 0.061 0.000 0.815 252 A HN 0.418 nan 8.150 nan 0.000 0.443 253 D N -0.475 119.856 120.400 -0.115 0.000 2.178 253 D HA -0.133 3.146 4.640 -2.268 0.000 0.201 253 D C 1.981 178.298 176.300 0.029 0.000 0.980 253 D CA 1.103 55.078 54.000 -0.042 0.000 0.842 253 D CB -0.232 40.598 40.800 0.050 0.000 0.948 253 D HN 0.441 nan 8.370 nan 0.000 0.472 254 M N -0.497 119.076 119.600 -0.044 0.000 2.108 254 M HA -0.171 2.948 4.480 -2.268 0.000 0.261 254 M C 2.203 178.670 176.300 0.278 0.000 1.066 254 M CA 1.094 56.413 55.300 0.030 0.000 1.107 254 M CB -0.293 32.087 32.600 -0.368 0.000 1.356 254 M HN 0.124 nan 8.290 nan 0.000 0.406 255 L N -0.475 120.852 121.223 0.173 0.000 2.209 255 L HA -0.100 2.879 4.340 -2.268 0.000 0.207 255 L C 2.240 179.187 176.870 0.127 0.000 1.094 255 L CA 0.460 55.437 54.840 0.228 0.000 0.790 255 L CB -0.314 41.855 42.059 0.182 0.000 0.932 255 L HN 0.288 nan 8.230 nan 0.000 0.447 256 L N -1.167 120.051 121.223 -0.009 0.000 2.217 256 L HA -0.175 2.804 4.340 -2.268 0.000 0.211 256 L C 2.442 179.248 176.870 -0.108 0.000 1.107 256 L CA 0.992 55.673 54.840 -0.265 0.000 0.783 256 L CB -0.415 41.176 42.059 -0.780 0.000 0.919 256 L HN 0.377 nan 8.230 nan 0.000 0.442 257 H N -0.587 118.483 119.070 -0.001 0.000 2.788 257 H HA 0.184 3.383 4.556 -2.262 0.000 0.262 257 H C 0.704 176.135 175.328 0.171 0.000 0.968 257 H CA 0.831 56.957 56.048 0.129 0.000 1.218 257 H CB 1.057 30.921 29.762 0.170 0.000 1.443 257 H HN 0.241 nan 8.280 nan 0.000 0.478 258 G N 0.752 109.694 108.800 0.237 0.000 2.730 258 G HA2 -0.108 2.491 3.960 -2.268 0.000 0.686 258 G HA3 -0.108 2.491 3.960 -2.268 0.000 0.686 258 G C -0.792 174.366 174.900 0.429 0.000 1.343 258 G CA -0.189 45.048 45.100 0.230 0.000 0.826 258 G HN 0.552 nan 8.290 nan 0.000 0.582 259 F N -2.096 117.991 119.950 0.228 0.000 2.719 259 F HA 0.812 3.979 4.527 -2.267 0.000 0.309 259 F C -2.778 173.179 175.800 0.261 0.000 1.138 259 F CA -2.240 55.918 58.000 0.263 0.000 0.943 259 F CB 1.433 40.584 39.000 0.252 0.000 1.304 259 F HN 0.562 nan 8.300 nan 0.000 0.445 260 P HA 0.213 nan 4.420 nan 0.000 0.276 260 P C -0.794 176.692 177.300 0.309 0.000 1.230 260 P CA -0.154 63.098 63.100 0.252 0.000 0.776 260 P CB 1.938 33.778 31.700 0.233 0.000 0.888 261 V N 2.887 122.886 119.914 0.142 0.000 2.439 261 V HA 0.438 3.197 4.120 -2.268 0.000 0.282 261 V C 1.513 177.669 176.094 0.104 0.000 1.039 261 V CA 0.682 63.078 62.300 0.160 0.000 0.913 261 V CB 0.382 32.227 31.823 0.036 0.000 0.983 261 V HN 0.974 nan 8.190 nan 0.000 0.460 262 G N 3.663 112.535 108.800 0.121 0.000 2.258 262 G HA2 -0.004 2.595 3.960 -2.268 0.000 0.274 262 G HA3 -0.004 2.595 3.960 -2.268 0.000 0.274 262 G C 1.103 175.993 174.900 -0.016 0.000 1.021 262 G CA 0.654 45.795 45.100 0.068 0.000 0.798 262 G HN 2.315 nan 8.290 nan 0.000 0.507 263 G N -1.302 107.447 108.800 -0.085 0.000 2.143 263 G HA2 -0.268 2.331 3.960 -2.268 0.000 0.249 263 G HA3 -0.268 2.331 3.960 -2.268 0.000 0.249 263 G C 0.109 174.988 174.900 -0.034 0.000 0.981 263 G CA 0.720 45.764 45.100 -0.095 0.000 0.665 263 G HN 1.523 nan 8.290 nan 0.000 0.528 264 N N 0.674 119.371 118.700 -0.005 0.000 2.546 264 N HA 0.624 4.003 4.740 -2.268 0.000 0.238 264 N C 1.358 176.886 175.510 0.030 0.000 0.984 264 N CA 0.471 53.527 53.050 0.010 0.000 0.935 264 N CB 0.920 39.411 38.487 0.007 0.000 1.122 264 N HN 0.447 nan 8.380 nan 0.000 0.510 265 A N 3.758 126.597 122.820 0.033 0.000 2.076 265 A HA -0.144 2.815 4.320 -2.268 0.000 0.220 265 A C 1.282 178.894 177.584 0.046 0.000 1.160 265 A CA 1.339 53.407 52.037 0.052 0.000 0.653 265 A CB -0.365 18.664 19.000 0.048 0.000 0.801 265 A HN 0.833 nan 8.150 nan 0.000 0.455 266 N N -0.691 118.025 118.700 0.026 0.000 2.270 266 N HA 0.030 3.409 4.740 -2.268 0.000 0.198 266 N C 0.002 175.515 175.510 0.006 0.000 1.117 266 N CA -0.046 53.012 53.050 0.014 0.000 0.845 266 N CB 0.165 38.651 38.487 -0.000 0.000 0.980 266 N HN 0.299 nan 8.380 nan 0.000 0.486 267 N N 1.419 120.134 118.700 0.025 0.000 2.976 267 N HA 0.268 3.647 4.740 -2.268 0.000 0.255 267 N C -1.495 174.079 175.510 0.107 0.000 1.312 267 N CA -0.322 52.753 53.050 0.042 0.000 0.897 267 N CB 0.212 38.709 38.487 0.016 0.000 1.184 267 N HN 0.035 nan 8.380 nan 0.000 0.497 268 I N 2.201 122.831 120.570 0.101 0.000 2.325 268 I HA 0.249 3.058 4.170 -2.268 0.000 0.291 268 I C 0.022 176.181 176.117 0.070 0.000 1.019 268 I CA -0.910 60.428 61.300 0.064 0.000 1.302 268 I CB 0.598 38.622 38.000 0.040 0.000 1.401 268 I HN 0.264 nan 8.210 nan 0.000 0.485 269 F N 10.095 129.813 119.950 -0.387 0.000 2.445 269 F HA 0.383 3.548 4.527 -2.271 0.000 0.359 269 F C -1.922 173.675 175.800 -0.337 0.000 1.101 269 F CA -2.259 55.344 58.000 -0.661 0.000 1.177 269 F CB 0.480 38.700 39.000 -1.301 0.000 1.110 269 F HN 0.271 nan 8.300 nan 0.000 0.522 270 P HA 0.142 nan 4.420 nan 0.000 0.275 270 P C -1.022 176.143 177.300 -0.224 0.000 1.228 270 P CA -0.363 62.563 63.100 -0.291 0.000 0.786 270 P CB 0.894 32.476 31.700 -0.196 0.000 0.927 271 A N 3.824 126.600 122.820 -0.074 0.000 2.561 271 A HA 0.141 3.100 4.320 -2.268 0.000 0.234 271 A C 0.653 178.241 177.584 0.007 0.000 1.055 271 A CA 0.000 52.045 52.037 0.013 0.000 0.756 271 A CB -0.670 18.337 19.000 0.012 0.000 0.986 271 A HN 0.535 nan 8.150 nan 0.000 0.505 272 L N 2.017 123.281 121.223 0.067 0.000 2.468 272 L HA 0.296 3.275 4.340 -2.268 0.000 0.254 272 L C 1.145 178.045 176.870 0.050 0.000 1.171 272 L CA -0.636 54.239 54.840 0.059 0.000 0.809 272 L CB 0.315 42.437 42.059 0.105 0.000 1.155 272 L HN 0.755 nan 8.230 nan 0.000 0.473 273 R N 0.144 120.673 120.500 0.047 0.000 2.679 273 R HA 0.010 2.989 4.340 -2.268 0.000 0.268 273 R C 1.136 177.476 176.300 0.067 0.000 1.044 273 R CA -0.209 55.927 56.100 0.059 0.000 1.105 273 R CB 0.440 30.769 30.300 0.048 0.000 0.989 273 R HN 0.627 nan 8.270 nan 0.000 0.447 274 S N 1.718 117.476 115.700 0.097 0.000 2.399 274 S HA -0.163 2.946 4.470 -2.268 0.000 0.231 274 S C 1.114 175.753 174.600 0.066 0.000 1.022 274 S CA 1.825 60.092 58.200 0.112 0.000 0.983 274 S CB -0.224 63.113 63.200 0.229 0.000 0.803 274 S HN 0.758 nan 8.310 nan 0.000 0.480 275 D N 0.906 121.336 120.400 0.051 0.000 2.378 275 D HA -0.088 3.191 4.640 -2.268 0.000 0.227 275 D C 1.346 177.654 176.300 0.013 0.000 1.012 275 D CA 0.510 54.514 54.000 0.007 0.000 0.905 275 D CB -0.341 40.473 40.800 0.023 0.000 0.895 275 D HN 0.383 nan 8.370 nan 0.000 0.532 276 Q N -0.205 119.616 119.800 0.035 0.000 2.282 276 Q HA 0.197 3.176 4.340 -2.268 0.000 0.206 276 Q C -0.358 175.678 176.000 0.060 0.000 0.878 276 Q CA -0.029 55.816 55.803 0.069 0.000 0.944 276 Q CB 1.453 30.229 28.738 0.064 0.000 1.100 276 Q HN 0.183 nan 8.270 nan 0.000 0.509 277 V N 1.719 121.624 119.914 -0.014 0.000 2.370 277 V HA 0.390 3.149 4.120 -2.268 0.000 0.283 277 V C -0.145 175.778 176.094 -0.285 0.000 1.023 277 V CA -0.095 62.193 62.300 -0.020 0.000 0.857 277 V CB 1.292 33.173 31.823 0.098 0.000 0.985 277 V HN 0.223 nan 8.190 nan 0.000 0.443 278 M N 4.746 124.256 119.600 -0.151 0.000 2.727 278 M HA 0.652 3.771 4.480 -2.268 0.000 0.300 278 M C -1.161 175.169 176.300 0.051 0.000 1.246 278 M CA -0.696 54.459 55.300 -0.242 0.000 0.835 278 M CB 2.856 35.364 32.600 -0.154 0.000 1.755 278 M HN 0.366 nan 8.290 nan 0.000 0.473 279 I N 0.486 121.110 120.570 0.090 0.000 2.406 279 I HA 0.454 3.263 4.170 -2.268 0.000 0.290 279 I C 0.186 176.305 176.117 0.004 0.000 0.999 279 I CA -0.621 60.622 61.300 -0.094 0.000 1.124 279 I CB 2.018 39.914 38.000 -0.174 0.000 1.289 279 I HN 0.743 nan 8.210 nan 0.000 0.441 280 G N 7.230 116.050 108.800 0.034 0.000 2.325 280 G HA2 0.689 3.288 3.960 -2.268 0.000 0.298 280 G HA3 0.689 3.288 3.960 -2.268 0.000 0.298 280 G C -0.814 174.325 174.900 0.399 0.000 1.134 280 G CA -0.286 44.969 45.100 0.258 0.000 0.876 280 G HN 0.421 nan 8.290 nan 0.000 0.452 281 L N 2.936 124.348 121.223 0.316 0.000 2.371 281 L HA 0.446 3.425 4.340 -2.268 0.000 0.262 281 L C -2.415 174.367 176.870 -0.147 0.000 1.006 281 L CA -2.428 52.538 54.840 0.210 0.000 0.818 281 L CB 3.222 45.445 42.059 0.273 0.000 1.354 281 L HN 0.293 nan 8.230 nan 0.000 0.415 282 P HA 0.101 nan 4.420 nan 0.000 0.271 282 P C -0.060 177.245 177.300 0.009 0.000 1.216 282 P CA -0.168 62.752 63.100 -0.301 0.000 0.771 282 P CB 1.123 32.685 31.700 -0.230 0.000 0.864 283 A N 2.828 125.617 122.820 -0.052 0.000 2.014 283 A HA 0.315 3.274 4.320 -2.268 0.000 0.218 283 A C 0.977 178.730 177.584 0.283 0.000 1.163 283 A CA 1.732 53.826 52.037 0.095 0.000 0.652 283 A CB -0.580 18.444 19.000 0.041 0.000 0.808 283 A HN 0.640 nan 8.150 nan 0.000 0.449 284 A N -2.391 120.495 122.820 0.110 0.000 2.609 284 A HA 0.638 3.597 4.320 -2.268 0.000 0.291 284 A C -2.381 175.017 177.584 -0.310 0.000 1.096 284 A CA -1.063 50.924 52.037 -0.082 0.000 0.684 284 A CB 0.186 19.143 19.000 -0.073 0.000 1.282 284 A HN -0.089 nan 8.150 nan 0.000 0.412 285 P HA -0.162 nan 4.420 nan 0.000 0.216 285 P C 1.494 178.585 177.300 -0.349 0.000 1.153 285 P CA 2.676 65.492 63.100 -0.474 0.000 0.858 285 P CB 0.173 31.579 31.700 -0.490 0.000 0.789 286 A N -0.594 121.956 122.820 -0.450 0.000 2.168 286 A HA 0.089 3.048 4.320 -2.268 0.000 0.215 286 A C 2.153 179.140 177.584 -0.994 0.000 1.152 286 A CA 1.326 53.026 52.037 -0.561 0.000 0.716 286 A CB -1.292 17.451 19.000 -0.430 0.000 0.794 286 A HN 0.187 nan 8.150 nan 0.000 0.465 287 A N -0.790 121.349 122.820 -1.134 0.000 2.067 287 A HA 0.442 3.402 4.320 -2.268 0.000 0.219 287 A C 1.271 178.608 177.584 -0.411 0.000 1.158 287 A CA 1.237 52.570 52.037 -1.174 0.000 0.661 287 A CB -0.314 18.219 19.000 -0.778 0.000 0.801 287 A HN 1.226 nan 8.150 nan 0.000 0.452 288 A N -0.457 122.182 122.820 -0.301 0.000 2.815 288 A HA 0.621 3.580 4.320 -2.268 0.000 0.318 288 A C -1.978 175.561 177.584 -0.076 0.000 1.186 288 A CA -1.081 50.888 52.037 -0.114 0.000 0.754 288 A CB 0.606 19.579 19.000 -0.044 0.000 1.151 288 A HN 0.058 nan 8.150 nan 0.000 0.452 289 P HA -0.071 nan 4.420 nan 0.000 0.223 289 P C 1.029 178.316 177.300 -0.021 0.000 1.144 289 P CA 1.322 64.392 63.100 -0.050 0.000 0.783 289 P CB 0.385 32.071 31.700 -0.024 0.000 0.771 290 S N -1.165 114.534 115.700 -0.003 0.000 2.597 290 S HA 0.469 3.578 4.470 -2.268 0.000 0.224 290 S C 0.874 175.482 174.600 0.013 0.000 0.955 290 S CA 0.320 58.523 58.200 0.004 0.000 0.933 290 S CB -0.314 62.889 63.200 0.005 0.000 0.788 290 S HN 0.401 nan 8.310 nan 0.000 0.488 291 G N -0.054 108.758 108.800 0.019 0.000 2.661 291 G HA2 0.323 2.922 3.960 -2.268 0.000 0.685 291 G HA3 0.323 2.922 3.960 -2.268 0.000 0.685 291 G C 0.383 175.328 174.900 0.075 0.000 1.298 291 G CA -0.461 44.659 45.100 0.033 0.000 0.855 291 G HN 1.052 nan 8.290 nan 0.000 0.560 292 G N -1.815 107.031 108.800 0.076 0.000 2.380 292 G HA2 0.128 2.727 3.960 -2.268 0.000 0.197 292 G HA3 0.128 2.727 3.960 -2.268 0.000 0.197 292 G C 0.654 175.635 174.900 0.136 0.000 1.001 292 G CA 0.693 45.862 45.100 0.115 0.000 0.668 292 G HN 2.259 nan 8.290 nan 0.000 0.483 293 Y N 1.912 122.222 120.300 0.017 0.000 2.712 293 Y HA 0.500 3.694 4.550 -2.260 0.000 0.333 293 Y C 0.426 176.354 175.900 0.047 0.000 1.225 293 Y CA 0.629 58.742 58.100 0.022 0.000 1.499 293 Y CB 0.351 38.801 38.460 -0.017 0.000 1.288 293 Y HN 0.381 nan 8.280 nan 0.000 0.575 294 I N 6.156 126.290 120.570 -0.727 0.000 2.545 294 I HA 0.336 3.145 4.170 -2.268 0.000 0.292 294 I C -0.601 175.024 176.117 -0.820 0.000 1.040 294 I CA -0.733 60.246 61.300 -0.535 0.000 1.068 294 I CB 1.511 39.390 38.000 -0.201 0.000 1.251 294 I HN 0.823 nan 8.210 nan 0.000 0.424 295 S N 6.368 121.819 115.700 -0.415 0.000 2.562 295 S HA 0.288 3.397 4.470 -2.268 0.000 0.281 295 S C -1.978 172.523 174.600 -0.165 0.000 1.333 295 S CA -0.721 57.358 58.200 -0.203 0.000 1.052 295 S CB 0.944 64.140 63.200 -0.008 0.000 0.884 295 S HN 0.527 nan 8.310 nan 0.000 0.506 296 P HA -0.086 nan 4.420 nan 0.000 0.216 296 P C 1.508 178.699 177.300 -0.182 0.000 1.150 296 P CA 1.405 64.373 63.100 -0.220 0.000 0.843 296 P CB -0.270 31.153 31.700 -0.461 0.000 0.787 297 T N -0.351 114.116 114.554 -0.144 0.000 2.684 297 T HA -0.165 2.824 4.350 -2.268 0.000 0.267 297 T C 1.597 176.206 174.700 -0.152 0.000 1.036 297 T CA 1.309 63.333 62.100 -0.127 0.000 1.148 297 T CB -0.621 68.198 68.868 -0.082 0.000 0.863 297 T HN 0.189 nan 8.240 nan 0.000 0.436 298 E N 0.579 120.689 120.200 -0.151 0.000 2.106 298 E HA -0.020 2.969 4.350 -2.268 0.000 0.192 298 E C 2.093 178.536 176.600 -0.261 0.000 0.984 298 E CA 0.772 57.050 56.400 -0.204 0.000 0.806 298 E CB -0.386 29.222 29.700 -0.152 0.000 0.750 298 E HN 0.361 nan 8.360 nan 0.000 0.458 299 M N 1.185 120.669 119.600 -0.194 0.000 2.229 299 M HA -0.099 3.020 4.480 -2.268 0.000 0.264 299 M C 1.671 177.801 176.300 -0.284 0.000 1.063 299 M CA 1.553 56.735 55.300 -0.196 0.000 1.114 299 M CB 0.014 32.559 32.600 -0.092 0.000 1.387 299 M HN -0.145 nan 8.290 nan 0.000 0.420 300 K N -0.474 119.745 120.400 -0.301 0.000 2.211 300 K HA -0.124 2.835 4.320 -2.268 0.000 0.203 300 K C 1.892 178.310 176.600 -0.303 0.000 1.050 300 K CA 1.162 57.177 56.287 -0.453 0.000 0.945 300 K CB -0.074 32.210 32.500 -0.361 0.000 0.732 300 K HN 0.389 nan 8.250 nan 0.000 0.451 301 K N 0.571 120.788 120.400 -0.304 0.000 2.026 301 K HA -0.114 2.845 4.320 -2.268 0.000 0.208 301 K C 2.252 178.655 176.600 -0.329 0.000 1.048 301 K CA 1.340 57.412 56.287 -0.359 0.000 0.929 301 K CB -0.172 31.907 32.500 -0.702 0.000 0.713 301 K HN 0.106 nan 8.250 nan 0.000 0.439 302 A N 1.523 124.101 122.820 -0.403 0.000 1.902 302 A HA -0.146 2.813 4.320 -2.268 0.000 0.217 302 A C 2.158 179.713 177.584 -0.048 0.000 1.181 302 A CA 1.322 53.279 52.037 -0.132 0.000 0.623 302 A CB -0.703 18.206 19.000 -0.153 0.000 0.818 302 A HN 0.158 nan 8.150 nan 0.000 0.443 303 L N -0.651 120.469 121.223 -0.171 0.000 2.046 303 L HA -0.228 2.751 4.340 -2.268 0.000 0.208 303 L C 2.363 179.284 176.870 0.085 0.000 1.077 303 L CA 1.752 56.508 54.840 -0.139 0.000 0.747 303 L CB -0.686 41.151 42.059 -0.371 0.000 0.896 303 L HN 0.505 nan 8.230 nan 0.000 0.432 304 N N -1.378 117.404 118.700 0.137 0.000 2.166 304 N HA -0.246 3.133 4.740 -2.268 0.000 0.186 304 N C 1.856 177.536 175.510 0.284 0.000 1.019 304 N CA 0.885 54.083 53.050 0.247 0.000 0.856 304 N CB -0.073 38.542 38.487 0.213 0.000 0.993 304 N HN 0.213 nan 8.380 nan 0.000 0.426 305 Y N 1.774 122.160 120.300 0.143 0.000 2.153 305 Y HA -0.006 4.651 4.550 0.179 0.000 0.289 305 Y C 1.964 177.926 175.900 0.104 0.000 1.127 305 Y CA 0.899 59.094 58.100 0.159 0.000 1.131 305 Y CB -0.549 38.085 38.460 0.290 0.000 0.995 305 Y HN -0.015 nan 8.280 nan 0.000 0.505 306 I N -0.340 120.254 120.570 0.040 0.000 2.163 306 I HA -0.360 2.449 4.170 -2.268 0.000 0.243 306 I C 2.273 178.402 176.117 0.020 0.000 1.085 306 I CA 1.841 63.080 61.300 -0.102 0.000 1.347 306 I CB -0.378 37.389 38.000 -0.388 0.000 1.044 306 I HN 0.152 nan 8.210 nan 0.000 0.408 307 I N -0.104 120.504 120.570 0.065 0.000 2.480 307 I HA -0.154 2.655 4.170 -2.268 0.000 0.251 307 I C 1.911 178.116 176.117 0.147 0.000 1.124 307 I CA 1.229 62.627 61.300 0.163 0.000 1.444 307 I CB -0.074 38.078 38.000 0.254 0.000 1.098 307 I HN 0.110 nan 8.210 nan 0.000 0.428 308 K N 0.104 120.591 120.400 0.145 0.000 2.402 308 K HA 0.293 3.252 4.320 -2.268 0.000 0.203 308 K C 1.004 177.675 176.600 0.118 0.000 1.077 308 K CA 0.565 56.925 56.287 0.122 0.000 1.051 308 K CB 1.167 33.746 32.500 0.132 0.000 0.907 308 K HN 0.260 nan 8.250 nan 0.000 0.554 309 G N 1.854 110.745 108.800 0.152 0.000 2.160 309 G HA2 -0.227 2.372 3.960 -2.268 0.000 0.251 309 G HA3 -0.227 2.372 3.960 -2.268 0.000 0.251 309 G C -0.059 175.038 174.900 0.329 0.000 1.008 309 G CA 0.071 45.294 45.100 0.205 0.000 0.724 309 G HN 0.116 nan 8.290 nan 0.000 0.514 310 V N 2.873 122.981 119.914 0.322 0.000 2.348 310 V HA 0.426 3.185 4.120 -2.268 0.000 0.270 310 V C -0.912 175.230 176.094 0.080 0.000 1.037 310 V CA -1.234 61.173 62.300 0.178 0.000 0.872 310 V CB 1.410 33.315 31.823 0.138 0.000 1.002 310 V HN 0.287 nan 8.190 nan 0.000 0.464 311 P HA 0.310 nan 4.420 nan 0.000 0.277 311 P C -0.344 176.770 177.300 -0.310 0.000 1.271 311 P CA -0.260 62.367 63.100 -0.788 0.000 0.795 311 P CB 0.885 32.130 31.700 -0.759 0.000 1.101 312 F N -3.970 115.771 119.950 -0.348 0.000 2.817 312 F HA 0.600 3.668 4.527 -2.432 0.000 0.319 312 F C 1.001 176.730 175.800 -0.118 0.000 1.136 312 F CA -0.100 57.801 58.000 -0.164 0.000 1.177 312 F CB -0.452 38.484 39.000 -0.107 0.000 1.088 312 F HN 0.545 nan 8.300 nan 0.000 0.520 313 G N 0.398 108.974 108.800 -0.374 0.000 2.141 313 G HA2 -0.114 2.485 3.960 -2.268 0.000 0.242 313 G HA3 -0.114 2.485 3.960 -2.268 0.000 0.242 313 G C 0.666 175.421 174.900 -0.241 0.000 0.982 313 G CA -0.187 44.782 45.100 -0.218 0.000 0.662 313 G HN 0.970 nan 8.290 nan 0.000 0.527 314 G N -0.694 107.741 108.800 -0.610 0.000 2.616 314 G HA2 0.503 3.102 3.960 -2.268 0.000 0.268 314 G HA3 0.503 3.102 3.960 -2.268 0.000 0.268 314 G C 0.888 175.697 174.900 -0.152 0.000 1.213 314 G CA 0.242 45.153 45.100 -0.315 0.000 0.926 314 G HN 0.344 nan 8.290 nan 0.000 0.523 315 K N -1.006 119.436 120.400 0.070 0.000 2.243 315 K HA -0.009 2.950 4.320 -2.268 0.000 0.201 315 K C 0.200 176.902 176.600 0.171 0.000 1.051 315 K CA 0.293 56.665 56.287 0.140 0.000 0.970 315 K CB 0.080 32.742 32.500 0.270 0.000 0.755 315 K HN 0.477 nan 8.250 nan 0.000 0.465 316 Y N 3.142 123.477 120.300 0.058 0.000 2.335 316 Y HA 0.050 3.210 4.550 -2.316 0.000 0.331 316 Y C -0.438 175.502 175.900 0.067 0.000 1.094 316 Y CA -1.287 56.832 58.100 0.032 0.000 1.253 316 Y CB 0.559 38.894 38.460 -0.208 0.000 1.203 316 Y HN -0.145 nan 8.280 nan 0.000 0.508 317 K N 6.196 126.143 120.400 -0.755 0.000 2.263 317 K HA 0.360 3.319 4.320 -2.268 0.000 0.272 317 K C -1.351 174.852 176.600 -0.661 0.000 1.033 317 K CA -0.802 55.215 56.287 -0.451 0.000 0.884 317 K CB 1.032 33.345 32.500 -0.312 0.000 1.107 317 K HN 0.607 nan 8.250 nan 0.000 0.460 318 L N 2.678 123.725 121.223 -0.294 0.000 2.485 318 L HA 0.039 3.018 4.340 -2.268 0.000 0.275 318 L C 1.194 177.955 176.870 -0.181 0.000 1.207 318 L CA 0.956 55.623 54.840 -0.289 0.000 0.855 318 L CB 0.697 42.358 42.059 -0.662 0.000 1.114 318 L HN 0.918 nan 8.230 nan 0.000 0.485 319 S N 2.292 117.947 115.700 -0.075 0.000 2.442 319 S HA -0.104 3.005 4.470 -2.268 0.000 0.236 319 S C 0.715 175.294 174.600 -0.036 0.000 1.007 319 S CA 0.796 58.918 58.200 -0.130 0.000 0.965 319 S CB -0.621 62.425 63.200 -0.255 0.000 0.773 319 S HN 0.761 nan 8.310 nan 0.000 0.504 320 N N -0.043 118.634 118.700 -0.039 0.000 2.372 320 N HA 0.325 3.704 4.740 -2.268 0.000 0.285 320 N C 0.479 175.895 175.510 -0.157 0.000 1.008 320 N CA -0.574 52.370 53.050 -0.175 0.000 0.880 320 N CB 1.333 39.471 38.487 -0.582 0.000 1.239 320 N HN -0.054 nan 8.380 nan 0.000 0.484 321 Q N 1.412 121.155 119.800 -0.095 0.000 2.096 321 Q HA -0.146 2.833 4.340 -2.268 0.000 0.208 321 Q C 0.643 176.626 176.000 -0.028 0.000 0.993 321 Q CA 2.093 57.870 55.803 -0.043 0.000 0.862 321 Q CB 0.052 28.773 28.738 -0.028 0.000 0.915 321 Q HN 0.672 nan 8.270 nan 0.000 0.416 322 S N -1.870 113.787 115.700 -0.072 0.000 2.741 322 S HA 0.610 3.719 4.470 -2.268 0.000 0.247 322 S C 0.323 174.878 174.600 -0.075 0.000 1.050 322 S CA -0.113 58.064 58.200 -0.038 0.000 1.025 322 S CB 0.387 63.571 63.200 -0.027 0.000 0.897 322 S HN 0.633 nan 8.310 nan 0.000 0.508 323 G N 0.776 109.480 108.800 -0.159 0.000 2.710 323 G HA2 -0.126 2.473 3.960 -2.268 0.000 0.668 323 G HA3 -0.126 2.473 3.960 -2.268 0.000 0.668 323 G C -1.161 173.545 174.900 -0.323 0.000 1.320 323 G CA -0.866 44.142 45.100 -0.153 0.000 0.860 323 G HN 0.411 nan 8.290 nan 0.000 0.538 324 Y N 0.589 120.918 120.300 0.049 0.000 2.863 324 Y HA 0.458 3.635 4.550 -2.289 0.000 0.348 324 Y C -1.454 174.527 175.900 0.134 0.000 1.028 324 Y CA -1.579 56.578 58.100 0.095 0.000 1.213 324 Y CB 1.953 40.485 38.460 0.120 0.000 1.120 324 Y HN 0.309 nan 8.280 nan 0.000 0.598 325 P HA -0.193 nan 4.420 nan 0.000 0.219 325 P C 1.199 178.615 177.300 0.194 0.000 1.146 325 P CA 1.619 64.820 63.100 0.169 0.000 0.808 325 P CB 0.440 32.202 31.700 0.102 0.000 0.779 326 A N -1.659 121.282 122.820 0.202 0.000 2.251 326 A HA 0.065 3.024 4.320 -2.268 0.000 0.209 326 A C 0.610 178.287 177.584 0.156 0.000 1.187 326 A CA -0.533 51.593 52.037 0.148 0.000 0.823 326 A CB -1.492 17.577 19.000 0.116 0.000 0.846 326 A HN 0.129 nan 8.150 nan 0.000 0.486 327 F N 0.686 120.696 119.950 0.099 0.000 2.604 327 F HA 0.042 3.235 4.527 -2.222 0.000 0.390 327 F C 1.318 177.115 175.800 -0.005 0.000 1.053 327 F CA 0.299 58.338 58.000 0.065 0.000 1.256 327 F CB 0.660 39.725 39.000 0.109 0.000 0.996 327 F HN 0.149 nan 8.300 nan 0.000 0.564 328 R N 3.619 123.651 120.500 -0.779 0.000 2.161 328 R HA 0.337 3.316 4.340 -2.268 0.000 0.213 328 R C 0.792 176.673 176.300 -0.698 0.000 1.055 328 R CA 0.937 56.692 56.100 -0.575 0.000 0.996 328 R CB -0.325 29.727 30.300 -0.414 0.000 0.901 328 R HN 1.038 nan 8.270 nan 0.000 0.456 329 G N -1.493 106.719 108.800 -0.979 0.000 2.260 329 G HA2 0.016 2.615 3.960 -2.268 0.000 0.250 329 G HA3 0.016 2.615 3.960 -2.268 0.000 0.250 329 G C -1.688 173.121 174.900 -0.151 0.000 1.340 329 G CA -0.516 44.258 45.100 -0.543 0.000 1.056 329 G HN 0.048 nan 8.290 nan 0.000 0.471 330 L N 0.911 122.177 121.223 0.073 0.000 2.365 330 L HA 0.744 3.724 4.340 -2.268 0.000 0.273 330 L C 0.259 177.273 176.870 0.240 0.000 1.000 330 L CA -0.900 54.064 54.840 0.207 0.000 0.819 330 L CB 1.989 44.198 42.059 0.251 0.000 1.284 330 L HN 0.741 nan 8.230 nan 0.000 0.418 331 M N 2.288 122.006 119.600 0.198 0.000 2.478 331 M HA 0.556 3.675 4.480 -2.268 0.000 0.327 331 M C -1.022 175.379 176.300 0.168 0.000 1.187 331 M CA 0.065 55.437 55.300 0.119 0.000 1.022 331 M CB 1.945 34.432 32.600 -0.189 0.000 1.629 331 M HN 0.589 nan 8.290 nan 0.000 0.461 332 S N 3.520 119.260 115.700 0.066 0.000 2.548 332 S HA 0.458 3.567 4.470 -2.268 0.000 0.276 332 S C -1.896 172.743 174.600 0.066 0.000 1.129 332 S CA -0.635 57.477 58.200 -0.147 0.000 0.931 332 S CB 1.199 63.866 63.200 -0.887 0.000 1.068 332 S HN 0.777 nan 8.310 nan 0.000 0.480 333 W N 6.038 127.273 121.300 -0.108 0.000 2.367 333 W HA 0.525 3.822 4.660 -2.271 0.000 0.329 333 W C -0.431 176.049 176.519 -0.064 0.000 1.066 333 W CA -0.257 57.062 57.345 -0.044 0.000 1.435 333 W CB 0.503 29.902 29.460 -0.102 0.000 1.296 333 W HN 0.859 nan 8.180 nan 0.000 0.401 334 S N 3.264 118.797 115.700 -0.279 0.000 2.672 334 S HA 0.390 3.499 4.470 -2.268 0.000 0.271 334 S C 0.734 175.032 174.600 -0.504 0.000 1.171 334 S CA -0.844 57.033 58.200 -0.539 0.000 0.817 334 S CB 1.521 64.064 63.200 -1.096 0.000 1.150 334 S HN 0.368 nan 8.310 nan 0.000 0.478 335 I N 1.609 121.743 120.570 -0.727 0.000 2.163 335 I HA -0.245 2.564 4.170 -2.268 0.000 0.243 335 I C 2.400 178.261 176.117 -0.428 0.000 1.085 335 I CA 1.505 62.421 61.300 -0.641 0.000 1.347 335 I CB -0.660 36.915 38.000 -0.709 0.000 1.044 335 I HN 0.644 nan 8.210 nan 0.000 0.408 336 N N -0.062 118.188 118.700 -0.750 0.000 2.084 336 N HA -0.210 3.169 4.740 -2.268 0.000 0.190 336 N C 1.808 176.975 175.510 -0.573 0.000 1.030 336 N CA 1.645 54.211 53.050 -0.807 0.000 0.849 336 N CB -0.325 37.298 38.487 -1.440 0.000 1.012 336 N HN 0.431 nan 8.380 nan 0.000 0.423 337 W N 1.706 122.722 121.300 -0.475 0.000 2.363 337 W HA -0.153 3.147 4.660 -2.266 0.000 0.296 337 W C 2.203 178.602 176.519 -0.201 0.000 1.212 337 W CA 0.754 57.943 57.345 -0.259 0.000 1.260 337 W CB -0.356 28.988 29.460 -0.193 0.000 1.131 337 W HN 0.172 nan 8.180 nan 0.000 0.530 338 D N -0.132 120.304 120.400 0.060 0.000 2.117 338 D HA -0.204 3.075 4.640 -2.268 0.000 0.197 338 D C 2.161 178.317 176.300 -0.240 0.000 0.987 338 D CA 2.055 56.108 54.000 0.088 0.000 0.829 338 D CB -0.363 40.661 40.800 0.373 0.000 0.961 338 D HN 0.001 nan 8.370 nan 0.000 0.460 339 A N 0.045 122.620 122.820 -0.407 0.000 1.972 339 A HA -0.123 2.836 4.320 -2.268 0.000 0.219 339 A C 2.038 179.260 177.584 -0.603 0.000 1.169 339 A CA 1.104 52.613 52.037 -0.880 0.000 0.635 339 A CB -0.341 18.390 19.000 -0.448 0.000 0.810 339 A HN 0.063 nan 8.150 nan 0.000 0.446 340 K N -0.323 119.884 120.400 -0.321 0.000 2.366 340 K HA -0.003 2.956 4.320 -2.268 0.000 0.198 340 K C 0.512 177.061 176.600 -0.086 0.000 1.044 340 K CA 0.593 56.770 56.287 -0.183 0.000 0.973 340 K CB -0.271 32.129 32.500 -0.166 0.000 0.767 340 K HN 0.441 nan 8.250 nan 0.000 0.475 341 N N 1.186 119.837 118.700 -0.083 0.000 2.458 341 N HA 0.054 3.433 4.740 -2.268 0.000 0.274 341 N C -0.984 174.509 175.510 -0.029 0.000 1.242 341 N CA -0.082 52.962 53.050 -0.010 0.000 0.904 341 N CB -0.590 37.936 38.487 0.065 0.000 1.206 341 N HN 0.101 nan 8.380 nan 0.000 0.510 342 N N 0.100 118.744 118.700 -0.094 0.000 2.725 342 N HA -0.244 3.135 4.740 -2.268 0.000 0.249 342 N C -0.844 174.780 175.510 0.191 0.000 1.103 342 N CA 0.481 53.557 53.050 0.045 0.000 0.707 342 N CB -1.379 37.155 38.487 0.079 0.000 1.043 342 N HN 0.277 nan 8.380 nan 0.000 0.553 343 F N -1.755 118.252 119.950 0.095 0.000 3.100 343 F HA -0.296 2.870 4.527 -2.270 0.000 0.283 343 F C 1.636 177.489 175.800 0.088 0.000 0.900 343 F CA 1.306 59.372 58.000 0.111 0.000 1.010 343 F CB -1.889 37.151 39.000 0.067 0.000 1.029 343 F HN 0.418 nan 8.300 nan 0.000 0.637 344 E N 0.449 120.767 120.200 0.197 0.000 2.058 344 E HA -0.244 2.745 4.350 -2.268 0.000 0.194 344 E C 2.090 178.742 176.600 0.087 0.000 0.997 344 E CA 1.860 58.335 56.400 0.124 0.000 0.801 344 E CB -0.162 29.617 29.700 0.131 0.000 0.746 344 E HN 0.557 nan 8.360 nan 0.000 0.450 345 F N 1.367 121.370 119.950 0.089 0.000 2.084 345 F HA -0.223 2.944 4.527 -2.265 0.000 0.296 345 F C 2.723 178.543 175.800 0.034 0.000 1.111 345 F CA 2.099 60.179 58.000 0.134 0.000 1.224 345 F CB -0.396 38.806 39.000 0.337 0.000 0.991 345 F HN 0.112 nan 8.300 nan 0.000 0.471 346 S N 0.314 116.179 115.700 0.276 0.000 2.356 346 S HA -0.208 2.901 4.470 -2.268 0.000 0.223 346 S C 1.785 176.307 174.600 -0.131 0.000 1.032 346 S CA 1.433 59.566 58.200 -0.113 0.000 1.005 346 S CB -0.901 62.112 63.200 -0.313 0.000 0.867 346 S HN 0.416 nan 8.310 nan 0.000 0.449 347 N N 2.473 121.143 118.700 -0.049 0.000 2.084 347 N HA 0.029 3.408 4.740 -2.268 0.000 0.190 347 N C 1.705 177.114 175.510 -0.169 0.000 1.030 347 N CA 1.261 54.258 53.050 -0.087 0.000 0.849 347 N CB -0.715 37.754 38.487 -0.029 0.000 1.012 347 N HN 0.471 nan 8.380 nan 0.000 0.423 348 N N -0.235 118.290 118.700 -0.291 0.000 2.084 348 N HA -0.129 3.251 4.740 -2.268 0.000 0.190 348 N C 1.291 176.503 175.510 -0.497 0.000 1.030 348 N CA 1.121 53.891 53.050 -0.466 0.000 0.849 348 N CB -0.223 37.823 38.487 -0.735 0.000 1.012 348 N HN 0.334 nan 8.380 nan 0.000 0.423 349 Y N 0.836 120.930 120.300 -0.343 0.000 2.420 349 Y HA 0.053 3.239 4.550 -2.273 0.000 0.292 349 Y C 2.480 178.265 175.900 -0.192 0.000 1.119 349 Y CA 0.358 58.207 58.100 -0.418 0.000 1.229 349 Y CB -0.321 37.763 38.460 -0.627 0.000 1.026 349 Y HN -0.046 nan 8.280 nan 0.000 0.554 350 R N 0.859 121.358 120.500 -0.000 0.000 2.075 350 R HA -0.132 2.847 4.340 -2.268 0.000 0.232 350 R C 2.247 178.569 176.300 0.037 0.000 1.126 350 R CA 2.213 58.347 56.100 0.057 0.000 0.963 350 R CB -0.904 29.375 30.300 -0.035 0.000 0.858 350 R HN 0.415 nan 8.270 nan 0.000 0.435 351 T N -1.869 112.666 114.554 -0.031 0.000 2.746 351 T HA -0.221 2.768 4.350 -2.268 0.000 0.267 351 T C 1.895 176.579 174.700 -0.028 0.000 1.039 351 T CA 1.350 63.429 62.100 -0.035 0.000 1.142 351 T CB -0.790 68.042 68.868 -0.060 0.000 0.866 351 T HN 0.403 nan 8.240 nan 0.000 0.444 352 Y N 1.430 121.631 120.300 -0.166 0.000 2.097 352 Y HA -0.058 3.127 4.550 -2.275 0.000 0.282 352 Y C 1.920 177.754 175.900 -0.110 0.000 1.152 352 Y CA 1.284 59.264 58.100 -0.199 0.000 1.136 352 Y CB -0.622 37.633 38.460 -0.341 0.000 0.975 352 Y HN 0.169 nan 8.280 nan 0.000 0.498 353 F N 0.851 120.823 119.950 0.036 0.000 2.186 353 F HA -0.146 3.017 4.527 -2.274 0.000 0.299 353 F C 2.162 177.896 175.800 -0.110 0.000 1.090 353 F CA 1.554 59.525 58.000 -0.048 0.000 1.307 353 F CB -0.944 38.108 39.000 0.086 0.000 1.019 353 F HN 0.104 nan 8.300 nan 0.000 0.489 354 D N -0.383 120.077 120.400 0.099 0.000 2.178 354 D HA -0.109 3.170 4.640 -2.268 0.000 0.201 354 D C 2.495 178.777 176.300 -0.030 0.000 0.980 354 D CA 1.335 55.352 54.000 0.028 0.000 0.842 354 D CB -0.789 40.019 40.800 0.012 0.000 0.948 354 D HN 0.330 nan 8.370 nan 0.000 0.472 355 G N -0.047 108.698 108.800 -0.092 0.000 2.534 355 G HA2 0.000 2.599 3.960 -2.268 0.000 0.217 355 G HA3 0.000 2.599 3.960 -2.268 0.000 0.217 355 G C 0.925 175.747 174.900 -0.131 0.000 1.128 355 G CA -0.033 44.995 45.100 -0.120 0.000 0.784 355 G HN 0.185 nan 8.290 nan 0.000 0.542 356 L N 0.000 121.138 121.223 -0.142 0.000 2.949 356 L HA 0.000 2.979 4.340 -2.268 0.000 0.249 356 L CA 0.000 54.782 54.840 -0.097 0.000 0.813 356 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 356 L HN 0.000 nan 8.230 nan 0.000 0.502