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 3m4q_1_A DATA FIRST_RESID 11 DATA SEQUENCE TPIVCNIRDA AGLEGKLVTF KGWAYHIRKA RKTLIFVELR DGSGYCQCVI DATA SEQUENCE FGKELCEPEK VKLLTRECSL EITGRLNAYA GKNHPPEIAD ILNLEMQVTE DATA SEQUENCE WKVIGESPID LENIINKDSS IPQKMQNRHI VIRSEHTQQV LQLRSEIQWY DATA SEQUENCE FRKYYHDNHF TEIQPPTIVK TXXXXXXTLF KLQYFNEPAY LTQSSQLYLE DATA SEQUENCE SVIASLGKSF CMLSSYRAEX XXXXXHLAEY LHLEAELPFI SFEDLLNHLE DATA SEQUENCE DLVCTVIDNV MAVHGDKIRK MNPHLKLPTR PFKRMTYADA IKYCNDHGIL DATA SEQUENCE NKDKPFEYGE DISEKPERQM TDEIGCPIFM IHFPSKMKAF YMSKVPGHPD DATA SEQUENCE LTESVDLLMP GVGEIVGGSM RIWNYDELMG AYKANGLNPD PYYWYTQQRK DATA SEQUENCE YGSCPHGGYG LGVERLVMWL LGEDHIRKVC LYPRYLERCE P 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.695 174.700 -0.008 0.000 1.109 11 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 11 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 12 P HA 0.339 nan 4.420 nan 0.000 0.270 12 P C -0.180 177.111 177.300 -0.014 0.000 1.242 12 P CA -0.470 62.623 63.100 -0.011 0.000 0.768 12 P CB 0.598 32.290 31.700 -0.012 0.000 0.820 13 I N 3.962 124.524 120.570 -0.014 0.000 2.517 13 I HA -0.006 4.163 4.170 -0.002 0.000 0.285 13 I C 1.203 177.307 176.117 -0.022 0.000 1.106 13 I CA -0.539 60.751 61.300 -0.016 0.000 1.402 13 I CB 0.849 38.841 38.000 -0.013 0.000 1.399 13 I HN 0.215 nan 8.210 nan 0.000 0.535 14 V N 8.508 128.405 119.914 -0.028 0.000 2.843 14 V HA 0.057 4.176 4.120 -0.002 0.000 0.305 14 V C 0.198 176.268 176.094 -0.041 0.000 1.065 14 V CA -0.372 61.902 62.300 -0.043 0.000 1.116 14 V CB 1.083 32.874 31.823 -0.053 0.000 0.968 14 V HN 0.994 nan 8.190 nan 0.000 0.487 15 C N 6.129 125.398 119.300 -0.051 0.000 2.281 15 C HA 0.721 5.180 4.460 -0.002 0.000 0.323 15 C C -0.284 174.674 174.990 -0.053 0.000 1.270 15 C CA -1.289 57.706 59.018 -0.038 0.000 1.559 15 C CB -0.517 27.208 27.740 -0.025 0.000 2.239 15 C HN 0.938 nan 8.230 nan 0.000 0.488 16 N N 1.721 120.403 118.700 -0.030 0.000 2.444 16 N HA 0.617 5.356 4.740 -0.002 0.000 0.271 16 N C -0.187 175.346 175.510 0.038 0.000 1.069 16 N CA -0.243 52.797 53.050 -0.016 0.000 0.965 16 N CB 0.673 39.164 38.487 0.007 0.000 1.092 16 N HN 1.045 nan 8.380 nan 0.000 0.476 17 I N -1.547 119.078 120.570 0.091 0.000 3.445 17 I HA 0.973 5.141 4.170 -0.002 0.000 0.303 17 I C 0.672 176.974 176.117 0.309 0.000 1.129 17 I CA -1.100 60.306 61.300 0.176 0.000 0.989 17 I CB 0.222 38.336 38.000 0.189 0.000 1.314 17 I HN 0.914 nan 8.210 nan 0.000 0.488 18 R N 0.062 120.699 120.500 0.228 0.000 2.782 18 R HA 0.597 4.936 4.340 -0.002 0.000 0.258 18 R C 0.503 176.835 176.300 0.054 0.000 1.055 18 R CA 0.308 56.485 56.100 0.127 0.000 1.065 18 R CB -0.577 29.750 30.300 0.044 0.000 1.172 18 R HN 0.900 nan 8.270 nan 0.000 0.510 19 D N 0.335 120.596 120.400 -0.231 0.000 2.218 19 D HA -0.078 4.560 4.640 -0.002 0.000 0.204 19 D C 1.945 178.209 176.300 -0.060 0.000 0.976 19 D CA 1.894 55.713 54.000 -0.301 0.000 0.853 19 D CB -0.153 40.430 40.800 -0.361 0.000 0.939 19 D HN 0.705 nan 8.370 nan 0.000 0.481 20 A N 0.908 123.711 122.820 -0.028 0.000 1.872 20 A HA 0.083 4.402 4.320 -0.002 0.000 0.214 20 A C 2.292 179.900 177.584 0.039 0.000 1.187 20 A CA 1.804 53.846 52.037 0.008 0.000 0.614 20 A CB -0.663 18.337 19.000 -0.001 0.000 0.826 20 A HN 0.221 nan 8.150 nan 0.000 0.442 21 A N -0.146 122.709 122.820 0.058 0.000 1.969 21 A HA 0.293 4.612 4.320 -0.002 0.000 0.218 21 A C 1.675 179.319 177.584 0.100 0.000 1.169 21 A CA 1.091 53.171 52.037 0.072 0.000 0.635 21 A CB -1.167 17.878 19.000 0.075 0.000 0.810 21 A HN 0.843 nan 8.150 nan 0.000 0.445 22 G N -0.056 108.842 108.800 0.163 0.000 2.428 22 G HA2 0.460 4.419 3.960 -0.002 0.000 0.293 22 G HA3 0.460 4.419 3.960 -0.002 0.000 0.293 22 G C -0.479 174.505 174.900 0.140 0.000 1.059 22 G CA -0.151 45.065 45.100 0.194 0.000 1.194 22 G HN 0.307 nan 8.290 nan 0.000 0.435 23 L N 2.584 123.861 121.223 0.090 0.000 2.470 23 L HA 0.381 4.720 4.340 -0.002 0.000 0.256 23 L C -0.613 176.285 176.870 0.047 0.000 1.357 23 L CA -0.334 54.547 54.840 0.068 0.000 0.902 23 L CB 0.969 43.060 42.059 0.054 0.000 1.121 23 L HN 0.473 nan 8.230 nan 0.000 0.507 24 E N -0.111 120.114 120.200 0.043 0.000 2.446 24 E HA 0.605 4.954 4.350 -0.002 0.000 0.269 24 E C 0.350 176.958 176.600 0.014 0.000 0.977 24 E CA -0.668 55.746 56.400 0.023 0.000 0.854 24 E CB 1.213 30.921 29.700 0.013 0.000 1.545 24 E HN 0.164 nan 8.360 nan 0.000 0.448 25 G N -0.618 108.184 108.800 0.003 0.000 3.959 25 G HA2 0.486 4.445 3.960 -0.002 0.000 0.298 25 G HA3 0.486 4.445 3.960 -0.002 0.000 0.298 25 G C -0.033 174.859 174.900 -0.013 0.000 1.211 25 G CA 0.189 45.286 45.100 -0.005 0.000 1.001 25 G HN 0.340 nan 8.290 nan 0.000 0.561 26 K N -0.239 120.151 120.400 -0.017 0.000 2.354 26 K HA 0.851 5.170 4.320 -0.002 0.000 0.238 26 K C -0.619 175.953 176.600 -0.047 0.000 1.068 26 K CA -0.998 55.273 56.287 -0.027 0.000 0.925 26 K CB 0.807 33.294 32.500 -0.023 0.000 1.286 26 K HN 0.249 nan 8.250 nan 0.000 0.500 27 L N 1.121 122.313 121.223 -0.051 0.000 2.276 27 L HA 0.608 4.947 4.340 -0.002 0.000 0.286 27 L C -0.849 175.956 176.870 -0.108 0.000 1.061 27 L CA -0.389 54.409 54.840 -0.070 0.000 0.807 27 L CB 1.110 43.140 42.059 -0.048 0.000 1.177 27 L HN 0.401 nan 8.230 nan 0.000 0.429 28 V N 3.499 123.307 119.914 -0.176 0.000 2.925 28 V HA 0.565 4.684 4.120 -0.002 0.000 0.311 28 V C -0.350 175.524 176.094 -0.366 0.000 1.104 28 V CA -0.625 61.496 62.300 -0.298 0.000 0.954 28 V CB 2.557 34.103 31.823 -0.461 0.000 1.022 28 V HN 0.765 nan 8.190 nan 0.000 0.427 29 T N 4.402 118.757 114.554 -0.332 0.000 2.792 29 T HA 0.700 5.048 4.350 -0.002 0.000 0.280 29 T C -1.068 173.513 174.700 -0.198 0.000 0.990 29 T CA -0.106 61.857 62.100 -0.228 0.000 0.960 29 T CB 0.588 69.408 68.868 -0.080 0.000 0.939 29 T HN 0.271 nan 8.240 nan 0.000 0.439 30 F N 2.147 122.114 119.950 0.028 0.000 2.492 30 F HA 0.593 5.119 4.527 -0.002 0.000 0.327 30 F C 0.573 176.379 175.800 0.009 0.000 1.079 30 F CA -1.538 56.477 58.000 0.024 0.000 0.967 30 F CB 1.610 40.632 39.000 0.036 0.000 1.169 30 F HN 0.250 nan 8.300 nan 0.000 0.472 31 K N 1.501 122.024 120.400 0.206 0.000 2.604 31 K HA 0.681 5.000 4.320 -0.002 0.000 0.247 31 K C -0.101 176.494 176.600 -0.008 0.000 0.956 31 K CA -0.460 55.856 56.287 0.049 0.000 0.896 31 K CB 1.804 34.311 32.500 0.012 0.000 1.131 31 K HN 0.867 nan 8.250 nan 0.000 0.440 32 G N 1.688 110.440 108.800 -0.080 0.000 2.772 32 G HA2 0.414 4.372 3.960 -0.002 0.000 0.284 32 G HA3 0.414 4.372 3.960 -0.002 0.000 0.284 32 G C -1.606 173.172 174.900 -0.203 0.000 1.217 32 G CA -0.589 44.500 45.100 -0.019 0.000 0.831 32 G HN 0.317 nan 8.290 nan 0.000 0.523 33 W N 0.043 121.365 121.300 0.038 0.000 2.706 33 W HA 0.592 5.251 4.660 -0.002 0.000 0.346 33 W C -0.064 176.525 176.519 0.116 0.000 1.071 33 W CA -0.675 56.716 57.345 0.076 0.000 1.206 33 W CB 2.309 31.811 29.460 0.070 0.000 1.413 33 W HN 0.662 nan 8.180 nan 0.000 0.542 34 A N 2.731 125.739 122.820 0.313 0.000 2.805 34 A HA 0.041 4.360 4.320 -0.002 0.000 0.301 34 A C 0.488 178.260 177.584 0.314 0.000 1.557 34 A CA -0.137 52.051 52.037 0.251 0.000 1.254 34 A CB -0.668 18.425 19.000 0.155 0.000 1.114 34 A HN 0.623 nan 8.150 nan 0.000 0.553 35 Y N 2.134 122.585 120.300 0.251 0.000 2.114 35 Y HA -0.131 4.417 4.550 -0.002 0.000 0.284 35 Y C 0.951 177.000 175.900 0.249 0.000 1.143 35 Y CA 2.277 60.535 58.100 0.264 0.000 1.135 35 Y CB -0.076 38.608 38.460 0.374 0.000 0.980 35 Y HN 0.676 nan 8.280 nan 0.000 0.499 36 H N -0.333 118.704 119.070 -0.056 0.000 2.806 36 H HA 0.476 5.031 4.556 -0.002 0.000 0.367 36 H C -1.552 173.773 175.328 -0.005 0.000 1.136 36 H CA -0.858 55.083 56.048 -0.180 0.000 1.178 36 H CB 1.431 31.009 29.762 -0.307 0.000 1.718 36 H HN 0.105 nan 8.280 nan 0.000 0.540 37 I N 4.412 124.782 120.570 -0.334 0.000 2.500 37 I HA 0.307 4.476 4.170 -0.002 0.000 0.286 37 I C -0.204 175.838 176.117 -0.124 0.000 1.063 37 I CA -0.523 60.721 61.300 -0.093 0.000 1.062 37 I CB 2.097 40.052 38.000 -0.075 0.000 1.223 37 I HN 0.248 nan 8.210 nan 0.000 0.435 38 R N 5.653 126.240 120.500 0.146 0.000 2.288 38 R HA 0.377 4.716 4.340 -0.002 0.000 0.326 38 R C 0.346 176.742 176.300 0.159 0.000 0.959 38 R CA -0.501 55.716 56.100 0.196 0.000 0.834 38 R CB 1.160 31.676 30.300 0.360 0.000 1.157 38 R HN 0.589 nan 8.270 nan 0.000 0.470 39 K N 2.835 123.276 120.400 0.068 0.000 2.418 39 K HA 0.060 4.379 4.320 -0.002 0.000 0.195 39 K C 1.268 177.881 176.600 0.021 0.000 1.035 39 K CA 0.637 56.935 56.287 0.018 0.000 1.003 39 K CB 0.195 32.696 32.500 0.002 0.000 0.793 39 K HN 0.783 nan 8.250 nan 0.000 0.494 40 A N 1.246 124.113 122.820 0.078 0.000 5.228 40 A HA -0.378 3.941 4.320 -0.002 0.000 0.354 40 A C 1.102 178.710 177.584 0.040 0.000 1.628 40 A CA 2.397 54.486 52.037 0.086 0.000 0.701 40 A CB -1.662 17.424 19.000 0.144 0.000 1.503 40 A HN 0.504 nan 8.150 nan 0.000 0.412 41 R N 0.204 120.717 120.500 0.020 0.000 2.500 41 R HA 0.620 4.959 4.340 -0.002 0.000 0.275 41 R C 1.058 177.356 176.300 -0.002 0.000 1.051 41 R CA 0.978 57.089 56.100 0.018 0.000 1.088 41 R CB -0.177 30.145 30.300 0.035 0.000 1.063 41 R HN 1.085 nan 8.270 nan 0.000 0.511 42 K N -0.144 120.258 120.400 0.003 0.000 2.103 42 K HA -0.127 4.192 4.320 -0.002 0.000 0.207 42 K C 1.551 178.137 176.600 -0.023 0.000 1.048 42 K CA 2.321 58.605 56.287 -0.006 0.000 0.930 42 K CB -0.032 32.466 32.500 -0.002 0.000 0.716 42 K HN 0.637 nan 8.250 nan 0.000 0.444 43 T N -0.236 114.300 114.554 -0.030 0.000 3.105 43 T HA 0.222 4.570 4.350 -0.002 0.000 0.253 43 T C -0.554 174.110 174.700 -0.061 0.000 1.047 43 T CA -0.334 61.717 62.100 -0.081 0.000 0.944 43 T CB -0.020 68.768 68.868 -0.134 0.000 1.016 43 T HN 0.193 nan 8.240 nan 0.000 0.544 44 L N 2.469 123.678 121.223 -0.024 0.000 2.528 44 L HA 0.628 4.967 4.340 -0.002 0.000 0.267 44 L C -1.551 175.169 176.870 -0.250 0.000 0.961 44 L CA -0.885 53.925 54.840 -0.050 0.000 0.866 44 L CB 1.523 43.622 42.059 0.065 0.000 1.248 44 L HN 0.185 nan 8.230 nan 0.000 0.404 45 I N 0.219 120.576 120.570 -0.355 0.000 2.686 45 I HA 0.571 4.740 4.170 -0.002 0.000 0.295 45 I C -1.565 174.283 176.117 -0.448 0.000 1.114 45 I CA -0.662 60.423 61.300 -0.357 0.000 1.038 45 I CB 2.232 40.111 38.000 -0.201 0.000 1.238 45 I HN 0.360 nan 8.210 nan 0.000 0.420 46 F N 4.176 124.122 119.950 -0.005 0.000 2.427 46 F HA 0.612 5.138 4.527 -0.002 0.000 0.346 46 F C -0.053 175.762 175.800 0.025 0.000 1.120 46 F CA -0.917 57.095 58.000 0.020 0.000 1.033 46 F CB 2.054 41.092 39.000 0.063 0.000 1.126 46 F HN 0.130 nan 8.300 nan 0.000 0.462 47 V N 2.412 122.442 119.914 0.194 0.000 2.376 47 V HA 0.506 4.625 4.120 -0.002 0.000 0.287 47 V C -0.038 176.182 176.094 0.209 0.000 1.015 47 V CA -0.904 61.485 62.300 0.148 0.000 0.834 47 V CB 1.087 32.928 31.823 0.030 0.000 1.001 47 V HN 0.798 nan 8.190 nan 0.000 0.428 48 E N 5.055 125.413 120.200 0.263 0.000 1.893 48 E HA 0.473 4.822 4.350 -0.002 0.000 0.269 48 E C -0.575 176.249 176.600 0.373 0.000 1.129 48 E CA -0.457 56.131 56.400 0.313 0.000 0.904 48 E CB 0.947 30.847 29.700 0.333 0.000 1.077 48 E HN 0.646 nan 8.360 nan 0.000 0.407 49 L N 1.890 123.277 121.223 0.272 0.000 2.380 49 L HA 0.437 4.776 4.340 -0.002 0.000 0.273 49 L C 0.451 177.389 176.870 0.113 0.000 1.138 49 L CA -0.103 54.859 54.840 0.204 0.000 0.832 49 L CB 1.369 43.508 42.059 0.134 0.000 1.124 49 L HN 0.596 nan 8.230 nan 0.000 0.454 50 R N 3.345 123.888 120.500 0.072 0.000 2.445 50 R HA 0.389 4.728 4.340 -0.002 0.000 0.308 50 R C -0.977 175.300 176.300 -0.039 0.000 0.961 50 R CA -0.353 55.590 56.100 -0.262 0.000 0.862 50 R CB 0.919 31.064 30.300 -0.258 0.000 1.144 50 R HN 0.821 nan 8.270 nan 0.000 0.447 51 D N 3.015 123.314 120.400 -0.167 0.000 2.712 51 D HA 0.151 4.790 4.640 -0.002 0.000 0.300 51 D C 0.839 177.113 176.300 -0.043 0.000 1.521 51 D CA 0.301 54.313 54.000 0.019 0.000 0.790 51 D CB 0.525 41.309 40.800 -0.026 0.000 1.155 51 D HN 0.785 nan 8.370 nan 0.000 0.456 52 G N 0.825 109.534 108.800 -0.153 0.000 2.990 52 G HA2 -0.444 3.515 3.960 -0.002 0.000 0.225 52 G HA3 -0.444 3.515 3.960 -0.002 0.000 0.225 52 G C 1.501 176.322 174.900 -0.131 0.000 1.304 52 G CA 0.627 45.645 45.100 -0.137 0.000 0.816 52 G HN 0.387 nan 8.290 nan 0.000 0.528 53 S N 0.723 116.357 115.700 -0.109 0.000 2.343 53 S HA 0.344 4.813 4.470 -0.002 0.000 0.219 53 S C 1.481 176.019 174.600 -0.104 0.000 1.033 53 S CA 2.355 60.502 58.200 -0.088 0.000 1.014 53 S CB -0.398 62.757 63.200 -0.075 0.000 0.915 53 S HN 1.874 nan 8.310 nan 0.000 0.435 54 G N -1.634 107.061 108.800 -0.176 0.000 2.793 54 G HA2 0.621 4.580 3.960 -0.002 0.000 0.248 54 G HA3 0.621 4.580 3.960 -0.002 0.000 0.248 54 G C -1.855 172.863 174.900 -0.304 0.000 1.198 54 G CA -0.698 44.328 45.100 -0.124 0.000 0.865 54 G HN 0.259 nan 8.290 nan 0.000 0.534 55 Y N -1.749 118.497 120.300 -0.090 0.000 2.605 55 Y HA 0.659 5.208 4.550 -0.002 0.000 0.343 55 Y C -0.303 175.558 175.900 -0.064 0.000 1.036 55 Y CA -0.755 57.308 58.100 -0.061 0.000 1.065 55 Y CB 2.702 41.154 38.460 -0.013 0.000 1.288 55 Y HN 0.655 nan 8.280 nan 0.000 0.481 56 C N 2.433 121.818 119.300 0.141 0.000 2.817 56 C HA 0.246 4.705 4.460 -0.002 0.000 0.385 56 C C -1.009 174.102 174.990 0.202 0.000 1.050 56 C CA -0.632 58.468 59.018 0.136 0.000 1.245 56 C CB 0.423 28.178 27.740 0.025 0.000 1.706 56 C HN 0.928 nan 8.230 nan 0.000 0.488 57 Q N 3.958 123.896 119.800 0.231 0.000 2.244 57 Q HA 0.352 4.691 4.340 -0.002 0.000 0.278 57 Q C -0.511 175.616 176.000 0.212 0.000 1.093 57 Q CA 0.492 56.433 55.803 0.230 0.000 0.916 57 Q CB 0.296 29.182 28.738 0.246 0.000 1.159 57 Q HN 0.870 nan 8.270 nan 0.000 0.384 58 C N 4.164 123.584 119.300 0.201 0.000 2.382 58 C HA 0.575 5.034 4.460 -0.002 0.000 0.327 58 C C -0.388 174.680 174.990 0.129 0.000 1.250 58 C CA -0.905 58.201 59.018 0.147 0.000 1.707 58 C CB 0.912 28.721 27.740 0.114 0.000 2.272 58 C HN 0.635 nan 8.230 nan 0.000 0.506 59 V N 3.635 123.600 119.914 0.085 0.000 2.326 59 V HA 0.509 4.628 4.120 -0.002 0.000 0.281 59 V C 0.531 176.594 176.094 -0.051 0.000 1.015 59 V CA -0.150 62.170 62.300 0.033 0.000 0.823 59 V CB 0.673 32.558 31.823 0.104 0.000 1.009 59 V HN 0.847 nan 8.190 nan 0.000 0.436 60 I N 4.642 125.119 120.570 -0.153 0.000 2.352 60 I HA 0.822 4.991 4.170 -0.002 0.000 0.290 60 I C -0.811 175.297 176.117 -0.016 0.000 1.036 60 I CA -0.328 60.887 61.300 -0.142 0.000 1.336 60 I CB 0.522 38.308 38.000 -0.357 0.000 1.407 60 I HN 0.668 nan 8.210 nan 0.000 0.497 61 F N 5.412 125.302 119.950 -0.101 0.000 2.557 61 F HA 0.853 5.379 4.527 -0.002 0.000 0.316 61 F C 0.117 175.903 175.800 -0.024 0.000 1.141 61 F CA -0.273 57.680 58.000 -0.078 0.000 0.922 61 F CB 1.965 40.922 39.000 -0.072 0.000 1.194 61 F HN 1.467 nan 8.300 nan 0.000 0.443 62 G N 2.943 111.281 108.800 -0.770 0.000 2.379 62 G HA2 0.376 4.334 3.960 -0.002 0.000 0.609 62 G HA3 0.376 4.334 3.960 -0.002 0.000 0.609 62 G C -0.269 174.447 174.900 -0.307 0.000 1.484 62 G CA -0.201 44.534 45.100 -0.609 0.000 0.921 62 G HN 1.028 nan 8.290 nan 0.000 0.658 63 K N -0.619 119.630 120.400 -0.252 0.000 2.211 63 K HA 0.356 4.675 4.320 -0.002 0.000 0.203 63 K C 2.491 179.047 176.600 -0.074 0.000 1.050 63 K CA 2.637 58.845 56.287 -0.132 0.000 0.945 63 K CB -1.128 31.307 32.500 -0.109 0.000 0.732 63 K HN 1.749 nan 8.250 nan 0.000 0.451 64 E N 0.919 121.075 120.200 -0.073 0.000 2.028 64 E HA 0.042 4.391 4.350 -0.002 0.000 0.191 64 E C 1.998 178.603 176.600 0.008 0.000 0.988 64 E CA 1.270 57.650 56.400 -0.033 0.000 0.799 64 E CB -0.499 29.182 29.700 -0.031 0.000 0.755 64 E HN 0.536 nan 8.360 nan 0.000 0.447 65 L N -0.357 120.891 121.223 0.042 0.000 2.599 65 L HA 0.114 4.453 4.340 -0.002 0.000 0.230 65 L C 0.236 177.280 176.870 0.290 0.000 1.141 65 L CA -0.123 54.833 54.840 0.194 0.000 0.877 65 L CB 0.227 42.422 42.059 0.227 0.000 1.009 65 L HN 0.357 nan 8.230 nan 0.000 0.447 66 C N 0.418 119.796 119.300 0.130 0.000 3.414 66 C HA 0.240 4.699 4.460 -0.002 0.000 0.208 66 C C 0.388 175.423 174.990 0.075 0.000 1.422 66 C CA -1.173 57.928 59.018 0.139 0.000 1.437 66 C CB -0.649 27.117 27.740 0.043 0.000 1.850 66 C HN 0.305 nan 8.230 nan 0.000 0.481 67 E N 3.176 123.419 120.200 0.071 0.000 2.299 67 E HA 0.062 4.411 4.350 -0.002 0.000 0.272 67 E C -1.280 175.349 176.600 0.048 0.000 1.043 67 E CA -0.984 55.433 56.400 0.027 0.000 0.895 67 E CB 1.090 30.784 29.700 -0.010 0.000 1.011 67 E HN 0.385 nan 8.360 nan 0.000 0.432 68 P HA -0.192 nan 4.420 nan 0.000 0.220 68 P C 0.688 178.010 177.300 0.037 0.000 1.148 68 P CA 1.114 64.236 63.100 0.037 0.000 0.803 68 P CB 0.443 32.155 31.700 0.019 0.000 0.782 69 E N 0.575 120.788 120.200 0.021 0.000 2.046 69 E HA -0.153 4.196 4.350 -0.002 0.000 0.190 69 E C 2.061 178.670 176.600 0.016 0.000 0.982 69 E CA 1.046 57.453 56.400 0.012 0.000 0.800 69 E CB -0.446 29.250 29.700 -0.006 0.000 0.756 69 E HN 0.363 nan 8.360 nan 0.000 0.449 70 K N 1.045 121.448 120.400 0.004 0.000 2.057 70 K HA -0.093 4.225 4.320 -0.002 0.000 0.207 70 K C 1.995 178.666 176.600 0.118 0.000 1.049 70 K CA 1.184 57.461 56.287 -0.017 0.000 0.931 70 K CB 0.066 32.482 32.500 -0.140 0.000 0.714 70 K HN -0.087 nan 8.250 nan 0.000 0.440 71 V N 1.403 121.430 119.914 0.187 0.000 2.759 71 V HA -0.178 3.940 4.120 -0.002 0.000 0.256 71 V C 2.788 178.962 176.094 0.134 0.000 1.080 71 V CA 2.158 64.600 62.300 0.237 0.000 1.101 71 V CB -0.679 31.247 31.823 0.171 0.000 0.698 71 V HN 0.550 nan 8.190 nan 0.000 0.477 72 K N 0.483 120.935 120.400 0.086 0.000 2.057 72 K HA -0.058 4.261 4.320 -0.002 0.000 0.207 72 K C 2.173 178.811 176.600 0.064 0.000 1.049 72 K CA 2.025 58.347 56.287 0.058 0.000 0.931 72 K CB -1.523 30.999 32.500 0.037 0.000 0.714 72 K HN 0.615 nan 8.250 nan 0.000 0.440 73 L N -0.327 120.939 121.223 0.071 0.000 2.478 73 L HA 0.516 4.855 4.340 -0.002 0.000 0.223 73 L C 1.576 178.511 176.870 0.108 0.000 1.140 73 L CA 0.808 55.689 54.840 0.068 0.000 0.842 73 L CB -1.092 40.990 42.059 0.038 0.000 0.953 73 L HN 0.520 nan 8.230 nan 0.000 0.452 74 L N 1.969 123.289 121.223 0.161 0.000 2.363 74 L HA 0.551 4.890 4.340 -0.002 0.000 0.286 74 L C 0.023 176.950 176.870 0.095 0.000 1.106 74 L CA 0.224 55.172 54.840 0.179 0.000 0.859 74 L CB -0.192 42.008 42.059 0.233 0.000 1.223 74 L HN 0.337 nan 8.230 nan 0.000 0.446 75 T N 4.031 118.635 114.554 0.084 0.000 2.916 75 T HA 0.442 4.791 4.350 -0.002 0.000 0.292 75 T C -0.347 174.390 174.700 0.062 0.000 1.064 75 T CA -0.846 61.288 62.100 0.057 0.000 1.011 75 T CB 1.532 70.434 68.868 0.058 0.000 1.152 75 T HN 0.568 nan 8.240 nan 0.000 0.510 76 R N 1.282 121.804 120.500 0.036 0.000 2.585 76 R HA 0.010 4.349 4.340 -0.002 0.000 0.275 76 R C 0.031 176.402 176.300 0.117 0.000 1.018 76 R CA 0.545 56.673 56.100 0.047 0.000 1.072 76 R CB 0.004 30.302 30.300 -0.004 0.000 0.953 76 R HN 0.689 nan 8.270 nan 0.000 0.419 77 E N 0.428 120.741 120.200 0.189 0.000 3.170 77 E HA -0.236 4.113 4.350 -0.002 0.000 0.284 77 E C 0.076 176.888 176.600 0.354 0.000 0.967 77 E CA 1.208 57.789 56.400 0.302 0.000 0.919 77 E CB -2.452 27.381 29.700 0.223 0.000 1.469 77 E HN 0.763 nan 8.360 nan 0.000 0.444 78 C N 0.184 119.617 119.300 0.222 0.000 2.595 78 C HA 0.657 5.116 4.460 -0.002 0.000 0.384 78 C C 1.361 176.345 174.990 -0.010 0.000 1.289 78 C CA -0.229 58.871 59.018 0.135 0.000 2.372 78 C CB 1.030 28.825 27.740 0.092 0.000 2.593 78 C HN 0.393 nan 8.230 nan 0.000 0.639 79 S N 0.853 116.430 115.700 -0.206 0.000 2.499 79 S HA 0.714 5.183 4.470 -0.002 0.000 0.279 79 S C -0.299 174.147 174.600 -0.256 0.000 1.219 79 S CA -0.119 57.743 58.200 -0.564 0.000 1.062 79 S CB 0.534 63.343 63.200 -0.653 0.000 0.978 79 S HN 2.034 nan 8.310 nan 0.000 0.489 80 L N 1.684 122.777 121.223 -0.216 0.000 2.333 80 L HA 0.922 5.261 4.340 -0.002 0.000 0.263 80 L C -0.203 176.651 176.870 -0.027 0.000 1.014 80 L CA -1.123 53.699 54.840 -0.029 0.000 0.820 80 L CB 1.053 43.170 42.059 0.097 0.000 1.352 80 L HN 1.004 nan 8.230 nan 0.000 0.421 81 E N 1.387 121.616 120.200 0.049 0.000 2.207 81 E HA 0.710 5.059 4.350 -0.002 0.000 0.250 81 E C -1.060 175.621 176.600 0.135 0.000 0.890 81 E CA -0.225 56.213 56.400 0.063 0.000 0.749 81 E CB 1.306 31.019 29.700 0.022 0.000 1.193 81 E HN 1.274 nan 8.360 nan 0.000 0.423 82 I N 2.494 123.158 120.570 0.156 0.000 2.362 82 I HA 0.476 4.645 4.170 -0.002 0.000 0.289 82 I C 0.245 176.417 176.117 0.092 0.000 0.994 82 I CA -0.455 60.952 61.300 0.177 0.000 1.158 82 I CB 1.583 39.688 38.000 0.175 0.000 1.315 82 I HN 0.453 nan 8.210 nan 0.000 0.451 83 T N 4.080 118.678 114.554 0.074 0.000 2.929 83 T HA 0.960 5.309 4.350 -0.002 0.000 0.284 83 T C 0.585 175.284 174.700 -0.001 0.000 1.014 83 T CA 0.250 62.344 62.100 -0.009 0.000 1.051 83 T CB 1.510 70.378 68.868 -0.001 0.000 1.028 83 T HN 1.808 nan 8.240 nan 0.000 0.485 84 G N 0.862 109.628 108.800 -0.056 0.000 2.320 84 G HA2 0.478 4.437 3.960 -0.002 0.000 0.296 84 G HA3 0.478 4.437 3.960 -0.002 0.000 0.296 84 G C -1.834 173.028 174.900 -0.064 0.000 1.306 84 G CA -1.003 44.078 45.100 -0.032 0.000 0.836 84 G HN 0.688 nan 8.290 nan 0.000 0.517 85 R N -0.297 120.181 120.500 -0.038 0.000 2.460 85 R HA 0.620 4.959 4.340 -0.002 0.000 0.303 85 R C -0.328 175.949 176.300 -0.038 0.000 0.968 85 R CA -0.779 55.295 56.100 -0.043 0.000 0.889 85 R CB 0.965 31.249 30.300 -0.026 0.000 1.123 85 R HN 0.363 nan 8.270 nan 0.000 0.455 86 L N 4.887 126.088 121.223 -0.038 0.000 2.356 86 L HA 0.251 4.590 4.340 -0.002 0.000 0.282 86 L C -0.255 176.595 176.870 -0.033 0.000 1.132 86 L CA -0.165 54.663 54.840 -0.019 0.000 0.923 86 L CB 0.273 42.339 42.059 0.011 0.000 1.278 86 L HN 0.666 nan 8.230 nan 0.000 0.436 87 N N 1.265 119.926 118.700 -0.065 0.000 2.463 87 N HA 0.591 5.330 4.740 -0.002 0.000 0.270 87 N C -0.121 175.309 175.510 -0.134 0.000 1.205 87 N CA -0.571 52.427 53.050 -0.086 0.000 0.974 87 N CB 1.218 39.646 38.487 -0.098 0.000 1.197 87 N HN 0.579 nan 8.380 nan 0.000 0.504 88 A N 0.814 123.572 122.820 -0.102 0.000 2.295 88 A HA 0.405 4.724 4.320 -0.002 0.000 0.318 88 A C -1.140 176.373 177.584 -0.119 0.000 1.134 88 A CA -0.452 51.535 52.037 -0.083 0.000 0.827 88 A CB 0.127 19.123 19.000 -0.007 0.000 1.136 88 A HN 0.610 nan 8.150 nan 0.000 0.493 89 Y N 0.411 120.687 120.300 -0.039 0.000 2.359 89 Y HA 0.427 4.976 4.550 -0.002 0.000 0.330 89 Y C 0.864 176.725 175.900 -0.065 0.000 1.143 89 Y CA 1.120 59.184 58.100 -0.060 0.000 1.318 89 Y CB 0.906 39.288 38.460 -0.129 0.000 1.234 89 Y HN 0.860 nan 8.280 nan 0.000 0.522 90 A N 1.697 124.587 122.820 0.117 0.000 2.532 90 A HA 0.821 5.139 4.320 -0.002 0.000 0.290 90 A C 0.524 178.178 177.584 0.116 0.000 1.143 90 A CA -0.237 51.847 52.037 0.079 0.000 0.728 90 A CB 0.729 19.755 19.000 0.044 0.000 1.317 90 A HN 1.229 nan 8.150 nan 0.000 0.414 91 G N 0.568 109.429 108.800 0.102 0.000 2.591 91 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.298 91 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.298 91 G C 0.651 175.654 174.900 0.173 0.000 1.195 91 G CA 0.984 46.148 45.100 0.106 0.000 0.989 91 G HN 0.952 nan 8.290 nan 0.000 0.551 92 K N 1.768 122.242 120.400 0.123 0.000 2.355 92 K HA 0.281 4.600 4.320 -0.002 0.000 0.198 92 K C 1.228 177.892 176.600 0.107 0.000 1.039 92 K CA 0.641 56.959 56.287 0.051 0.000 1.075 92 K CB 0.026 32.508 32.500 -0.029 0.000 0.870 92 K HN 0.778 nan 8.250 nan 0.000 0.540 93 N N 1.842 120.668 118.700 0.209 0.000 2.431 93 N HA 0.062 4.801 4.740 -0.002 0.000 0.265 93 N C -0.792 174.978 175.510 0.434 0.000 1.184 93 N CA 0.054 53.248 53.050 0.240 0.000 0.943 93 N CB -0.086 38.520 38.487 0.198 0.000 1.080 93 N HN 0.115 nan 8.380 nan 0.000 0.477 94 H N 0.462 119.509 119.070 -0.038 0.000 2.771 94 H HA 0.656 5.210 4.556 -0.002 0.000 0.367 94 H C -2.230 172.738 175.328 -0.601 0.000 1.172 94 H CA -1.772 54.084 56.048 -0.319 0.000 1.186 94 H CB 1.792 31.411 29.762 -0.239 0.000 1.790 94 H HN 0.479 nan 8.280 nan 0.000 0.556 95 P HA 0.127 nan 4.420 nan 0.000 0.275 95 P C -2.360 174.782 177.300 -0.264 0.000 1.227 95 P CA -1.163 61.533 63.100 -0.673 0.000 0.781 95 P CB -0.200 31.101 31.700 -0.664 0.000 0.906 96 P HA 0.089 nan 4.420 nan 0.000 0.271 96 P C 0.228 177.446 177.300 -0.136 0.000 1.233 96 P CA 0.113 63.129 63.100 -0.140 0.000 0.789 96 P CB 0.108 31.733 31.700 -0.126 0.000 0.951 97 E N -0.201 119.921 120.200 -0.129 0.000 2.676 97 E HA 0.436 4.785 4.350 -0.002 0.000 0.318 97 E C 0.505 177.026 176.600 -0.131 0.000 1.514 97 E CA -0.061 56.269 56.400 -0.116 0.000 1.667 97 E CB -1.271 28.369 29.700 -0.100 0.000 1.336 97 E HN 0.645 nan 8.360 nan 0.000 0.492 98 I N -0.373 120.094 120.570 -0.171 0.000 2.562 98 I HA 0.892 5.061 4.170 -0.002 0.000 0.301 98 I C 0.832 176.795 176.117 -0.257 0.000 1.003 98 I CA -1.138 59.995 61.300 -0.278 0.000 1.127 98 I CB 1.037 38.763 38.000 -0.458 0.000 1.304 98 I HN 0.725 nan 8.210 nan 0.000 0.446 99 A N 3.088 125.750 122.820 -0.264 0.000 2.483 99 A HA 0.479 4.798 4.320 -0.002 0.000 0.238 99 A C 0.866 178.422 177.584 -0.047 0.000 1.070 99 A CA 0.720 52.684 52.037 -0.122 0.000 0.770 99 A CB -0.341 18.621 19.000 -0.064 0.000 1.008 99 A HN 1.645 nan 8.150 nan 0.000 0.497 100 D N -2.842 117.577 120.400 0.031 0.000 2.983 100 D HA -0.233 4.406 4.640 -0.002 0.000 0.225 100 D C 0.446 176.819 176.300 0.122 0.000 1.174 100 D CA 1.529 55.587 54.000 0.096 0.000 0.831 100 D CB -2.751 38.140 40.800 0.151 0.000 1.104 100 D HN 1.268 nan 8.370 nan 0.000 0.421 101 I N 0.231 120.830 120.570 0.048 0.000 2.741 101 I HA 0.252 4.421 4.170 -0.002 0.000 0.288 101 I C 0.945 177.106 176.117 0.073 0.000 1.192 101 I CA -0.192 61.145 61.300 0.062 0.000 1.426 101 I CB -0.215 37.770 38.000 -0.025 0.000 1.367 101 I HN 0.178 nan 8.210 nan 0.000 0.563 102 L N 5.888 127.177 121.223 0.111 0.000 2.455 102 L HA 0.365 4.704 4.340 -0.002 0.000 0.272 102 L C 1.536 178.509 176.870 0.173 0.000 1.174 102 L CA 0.993 55.902 54.840 0.116 0.000 0.869 102 L CB 0.245 42.371 42.059 0.112 0.000 1.130 102 L HN 0.834 nan 8.230 nan 0.000 0.474 103 N N 5.922 124.705 118.700 0.139 0.000 2.617 103 N HA 0.143 4.882 4.740 -0.002 0.000 0.198 103 N C 0.092 175.803 175.510 0.335 0.000 1.317 103 N CA 0.800 53.954 53.050 0.174 0.000 0.892 103 N CB -0.722 37.815 38.487 0.082 0.000 1.041 103 N HN 0.583 nan 8.380 nan 0.000 0.450 104 L N -1.553 119.860 121.223 0.317 0.000 2.350 104 L HA 0.519 4.858 4.340 -0.002 0.000 0.260 104 L C -0.221 176.637 176.870 -0.020 0.000 1.015 104 L CA -0.883 54.025 54.840 0.113 0.000 0.821 104 L CB 2.494 44.602 42.059 0.081 0.000 1.370 104 L HN 0.239 nan 8.230 nan 0.000 0.416 105 E N 1.486 121.469 120.200 -0.363 0.000 2.221 105 E HA 0.493 4.842 4.350 -0.002 0.000 0.268 105 E C -1.430 175.120 176.600 -0.084 0.000 0.933 105 E CA -0.770 55.444 56.400 -0.310 0.000 0.809 105 E CB 2.177 31.497 29.700 -0.633 0.000 1.190 105 E HN 0.469 nan 8.360 nan 0.000 0.406 106 M N 3.418 123.031 119.600 0.021 0.000 2.167 106 M HA 0.224 4.703 4.480 -0.002 0.000 0.333 106 M C -1.235 175.083 176.300 0.029 0.000 1.030 106 M CA -0.741 54.586 55.300 0.045 0.000 0.963 106 M CB 1.366 34.040 32.600 0.124 0.000 1.589 106 M HN 0.383 nan 8.290 nan 0.000 0.431 107 Q N 4.121 123.925 119.800 0.006 0.000 2.361 107 Q HA 0.274 4.613 4.340 -0.002 0.000 0.250 107 Q C -0.685 175.331 176.000 0.027 0.000 1.023 107 Q CA -0.188 55.625 55.803 0.017 0.000 0.915 107 Q CB 0.960 29.703 28.738 0.009 0.000 1.238 107 Q HN 0.579 nan 8.270 nan 0.000 0.451 108 V N 3.065 122.997 119.914 0.031 0.000 2.655 108 V HA -0.003 4.115 4.120 -0.002 0.000 0.300 108 V C 1.668 177.808 176.094 0.077 0.000 1.044 108 V CA 0.817 63.144 62.300 0.044 0.000 1.095 108 V CB 0.806 32.630 31.823 0.002 0.000 0.952 108 V HN 0.908 nan 8.190 nan 0.000 0.485 109 T N 1.070 115.674 114.554 0.083 0.000 3.045 109 T HA 0.201 4.550 4.350 -0.002 0.000 0.239 109 T C 0.340 175.112 174.700 0.120 0.000 1.008 109 T CA 0.373 62.521 62.100 0.081 0.000 1.143 109 T CB 0.178 69.071 68.868 0.041 0.000 0.894 109 T HN 0.812 nan 8.240 nan 0.000 0.451 110 E N 0.033 120.321 120.200 0.147 0.000 2.413 110 E HA 0.570 4.919 4.350 -0.002 0.000 0.277 110 E C -1.526 175.251 176.600 0.294 0.000 0.958 110 E CA -1.439 55.068 56.400 0.178 0.000 0.779 110 E CB 1.610 31.341 29.700 0.052 0.000 1.278 110 E HN 0.555 nan 8.360 nan 0.000 0.456 111 W N 0.362 121.656 121.300 -0.010 0.000 3.248 111 W HA 0.641 5.300 4.660 -0.002 0.000 0.311 111 W C -1.806 174.705 176.519 -0.013 0.000 1.258 111 W CA -0.900 56.442 57.345 -0.006 0.000 1.191 111 W CB 0.717 30.181 29.460 0.007 0.000 1.389 111 W HN 0.557 nan 8.180 nan 0.000 0.561 112 K N 1.132 121.572 120.400 0.066 0.000 2.400 112 K HA 0.639 4.958 4.320 -0.002 0.000 0.246 112 K C -1.163 175.467 176.600 0.050 0.000 0.995 112 K CA -1.177 55.055 56.287 -0.090 0.000 0.840 112 K CB 3.044 35.504 32.500 -0.067 0.000 1.293 112 K HN 0.228 nan 8.250 nan 0.000 0.445 113 V N 3.597 123.496 119.914 -0.025 0.000 2.350 113 V HA 0.187 4.305 4.120 -0.002 0.000 0.276 113 V C 1.152 177.228 176.094 -0.029 0.000 1.028 113 V CA -0.282 62.031 62.300 0.021 0.000 0.860 113 V CB 0.832 32.674 31.823 0.032 0.000 0.990 113 V HN 0.730 nan 8.190 nan 0.000 0.453 114 I N 3.145 123.686 120.570 -0.049 0.000 2.235 114 I HA 0.152 4.321 4.170 -0.002 0.000 0.241 114 I C 1.294 177.382 176.117 -0.049 0.000 1.085 114 I CA 1.212 62.472 61.300 -0.066 0.000 1.378 114 I CB 0.039 37.973 38.000 -0.110 0.000 1.076 114 I HN 0.710 nan 8.210 nan 0.000 0.415 115 G N 0.760 109.530 108.800 -0.050 0.000 2.687 115 G HA2 0.467 4.426 3.960 -0.002 0.000 0.301 115 G HA3 0.467 4.426 3.960 -0.002 0.000 0.301 115 G C -0.925 173.986 174.900 0.018 0.000 1.416 115 G CA -0.433 44.662 45.100 -0.007 0.000 1.005 115 G HN 0.062 nan 8.290 nan 0.000 0.509 116 E N 0.213 120.433 120.200 0.034 0.000 2.421 116 E HA 0.507 4.856 4.350 -0.002 0.000 0.253 116 E C -0.033 176.611 176.600 0.074 0.000 1.277 116 E CA -0.232 56.197 56.400 0.049 0.000 0.968 116 E CB 1.084 30.807 29.700 0.039 0.000 1.040 116 E HN 0.353 nan 8.360 nan 0.000 0.512 117 S N 1.045 116.791 115.700 0.077 0.000 2.357 117 S HA 0.261 4.730 4.470 -0.002 0.000 0.209 117 S C -2.781 171.862 174.600 0.072 0.000 0.981 117 S CA -1.331 56.923 58.200 0.092 0.000 1.106 117 S CB 0.276 63.550 63.200 0.124 0.000 1.266 117 S HN 0.159 nan 8.310 nan 0.000 0.410 118 P HA 0.148 nan 4.420 nan 0.000 0.269 118 P C 1.035 178.362 177.300 0.045 0.000 1.211 118 P CA -0.286 62.843 63.100 0.048 0.000 0.781 118 P CB 0.441 32.167 31.700 0.044 0.000 0.877 119 I N 1.472 122.063 120.570 0.035 0.000 2.830 119 I HA -0.199 3.970 4.170 -0.002 0.000 0.263 119 I C 1.026 177.160 176.117 0.028 0.000 1.230 119 I CA 1.201 62.518 61.300 0.029 0.000 1.480 119 I CB -0.142 37.871 38.000 0.021 0.000 1.095 119 I HN 0.351 nan 8.210 nan 0.000 0.455 120 D N 1.321 121.739 120.400 0.030 0.000 2.384 120 D HA -0.192 4.447 4.640 -0.002 0.000 0.222 120 D C 2.186 178.505 176.300 0.032 0.000 0.976 120 D CA 1.224 55.242 54.000 0.029 0.000 0.915 120 D CB -0.968 39.849 40.800 0.029 0.000 0.896 120 D HN 0.326 nan 8.370 nan 0.000 0.523 121 L N 0.609 121.855 121.223 0.038 0.000 2.129 121 L HA -0.158 4.181 4.340 -0.002 0.000 0.212 121 L C 2.476 179.362 176.870 0.027 0.000 1.087 121 L CA 2.226 57.089 54.840 0.039 0.000 0.757 121 L CB -1.285 40.805 42.059 0.051 0.000 0.896 121 L HN 0.048 nan 8.230 nan 0.000 0.434 122 E N 0.217 120.431 120.200 0.023 0.000 2.204 122 E HA -0.157 4.192 4.350 -0.002 0.000 0.194 122 E C 1.813 178.422 176.600 0.016 0.000 0.989 122 E CA 1.211 57.621 56.400 0.017 0.000 0.824 122 E CB -0.301 29.406 29.700 0.012 0.000 0.756 122 E HN 0.834 nan 8.360 nan 0.000 0.477 123 N N 0.515 119.226 118.700 0.017 0.000 2.463 123 N HA 0.049 4.787 4.740 -0.002 0.000 0.181 123 N C 1.901 177.421 175.510 0.016 0.000 1.078 123 N CA 0.194 53.253 53.050 0.016 0.000 0.902 123 N CB 0.151 38.649 38.487 0.018 0.000 0.970 123 N HN 0.236 nan 8.380 nan 0.000 0.451 124 I N 0.487 121.066 120.570 0.015 0.000 2.133 124 I HA -0.111 4.057 4.170 -0.002 0.000 0.238 124 I C 0.416 176.535 176.117 0.002 0.000 1.074 124 I CA 1.166 62.471 61.300 0.009 0.000 1.342 124 I CB 0.033 38.033 38.000 -0.000 0.000 1.053 124 I HN -0.075 nan 8.210 nan 0.000 0.404 125 I N 1.069 121.638 120.570 -0.001 0.000 2.502 125 I HA 0.146 4.314 4.170 -0.002 0.000 0.276 125 I C 0.072 176.196 176.117 0.011 0.000 1.057 125 I CA -0.160 61.141 61.300 0.003 0.000 1.163 125 I CB 0.793 38.790 38.000 -0.005 0.000 1.288 125 I HN 0.124 nan 8.210 nan 0.000 0.479 126 N N 4.124 122.832 118.700 0.012 0.000 2.477 126 N HA 0.243 4.982 4.740 -0.002 0.000 0.167 126 N C 1.915 177.433 175.510 0.013 0.000 1.351 126 N CA 1.195 54.253 53.050 0.013 0.000 1.087 126 N CB -0.059 38.435 38.487 0.012 0.000 1.263 126 N HN 0.231 nan 8.380 nan 0.000 0.408 127 K N 0.025 120.432 120.400 0.012 0.000 2.002 127 K HA 0.000 4.319 4.320 -0.002 0.000 0.209 127 K C 1.129 177.737 176.600 0.013 0.000 1.048 127 K CA 2.812 59.106 56.287 0.012 0.000 0.930 127 K CB -2.188 30.319 32.500 0.011 0.000 0.714 127 K HN 0.859 nan 8.250 nan 0.000 0.438 128 D N -0.571 119.837 120.400 0.013 0.000 2.811 128 D HA -0.223 4.416 4.640 -0.002 0.000 0.231 128 D C 1.329 177.638 176.300 0.015 0.000 1.157 128 D CA 2.244 56.252 54.000 0.014 0.000 0.716 128 D CB -2.617 38.191 40.800 0.014 0.000 1.077 128 D HN 1.276 nan 8.370 nan 0.000 0.428 129 S N -2.036 113.672 115.700 0.014 0.000 2.400 129 S HA 0.235 4.704 4.470 -0.002 0.000 0.232 129 S C 1.868 176.477 174.600 0.014 0.000 1.025 129 S CA 1.546 59.754 58.200 0.013 0.000 0.993 129 S CB -0.567 62.640 63.200 0.012 0.000 0.808 129 S HN 2.224 nan 8.310 nan 0.000 0.478 130 S N 1.108 116.818 115.700 0.016 0.000 2.506 130 S HA 0.492 4.961 4.470 -0.002 0.000 0.291 130 S C 0.898 175.510 174.600 0.021 0.000 1.230 130 S CA -0.305 57.906 58.200 0.019 0.000 1.107 130 S CB -0.591 62.621 63.200 0.020 0.000 0.942 130 S HN 0.385 nan 8.310 nan 0.000 0.502 131 I N 3.640 124.221 120.570 0.019 0.000 2.208 131 I HA -0.144 4.025 4.170 -0.002 0.000 0.245 131 I C -0.655 175.486 176.117 0.040 0.000 1.097 131 I CA 1.214 62.526 61.300 0.020 0.000 1.363 131 I CB -0.913 37.085 38.000 -0.003 0.000 1.051 131 I HN 0.436 nan 8.210 nan 0.000 0.413 132 P HA -0.257 nan 4.420 nan 0.000 0.216 132 P C 1.772 179.095 177.300 0.038 0.000 1.157 132 P CA 2.473 65.601 63.100 0.047 0.000 0.880 132 P CB -0.139 31.584 31.700 0.039 0.000 0.791 133 Q N -0.087 119.732 119.800 0.031 0.000 2.079 133 Q HA -0.153 4.186 4.340 -0.002 0.000 0.200 133 Q C 2.333 178.350 176.000 0.029 0.000 0.974 133 Q CA 2.619 58.439 55.803 0.028 0.000 0.840 133 Q CB -1.960 26.791 28.738 0.022 0.000 0.898 133 Q HN 0.369 nan 8.270 nan 0.000 0.430 134 K N 0.036 120.454 120.400 0.030 0.000 2.057 134 K HA 0.063 4.382 4.320 -0.002 0.000 0.206 134 K C 2.186 178.815 176.600 0.048 0.000 1.050 134 K CA 1.773 58.078 56.287 0.030 0.000 0.935 134 K CB -0.485 32.033 32.500 0.030 0.000 0.715 134 K HN 0.513 nan 8.250 nan 0.000 0.439 135 M N 0.286 119.924 119.600 0.064 0.000 2.200 135 M HA -0.052 4.427 4.480 -0.002 0.000 0.265 135 M C 2.451 178.806 176.300 0.092 0.000 1.066 135 M CA 1.700 57.057 55.300 0.095 0.000 1.127 135 M CB -0.561 32.108 32.600 0.115 0.000 1.379 135 M HN 0.560 nan 8.290 nan 0.000 0.420 136 Q N 1.392 121.229 119.800 0.062 0.000 2.096 136 Q HA -0.143 4.196 4.340 -0.002 0.000 0.204 136 Q C 0.322 176.384 176.000 0.102 0.000 0.982 136 Q CA 1.629 57.464 55.803 0.053 0.000 0.850 136 Q CB -0.082 28.678 28.738 0.037 0.000 0.901 136 Q HN 0.435 nan 8.270 nan 0.000 0.422 137 N N -0.256 118.494 118.700 0.083 0.000 2.558 137 N HA 0.150 4.889 4.740 -0.002 0.000 0.281 137 N C 0.036 175.503 175.510 -0.071 0.000 1.219 137 N CA -0.063 52.998 53.050 0.018 0.000 0.942 137 N CB 0.363 38.797 38.487 -0.089 0.000 1.241 137 N HN 0.183 nan 8.380 nan 0.000 0.511 138 R N 0.639 121.218 120.500 0.131 0.000 2.193 138 R HA -0.153 4.186 4.340 -0.002 0.000 0.229 138 R C 1.850 178.276 176.300 0.210 0.000 1.110 138 R CA 1.265 57.469 56.100 0.174 0.000 0.988 138 R CB -0.157 30.318 30.300 0.292 0.000 0.871 138 R HN 0.539 nan 8.270 nan 0.000 0.458 139 H N -1.323 117.919 119.070 0.287 0.000 2.457 139 H HA -0.116 4.439 4.556 -0.002 0.000 0.297 139 H C 1.916 177.307 175.328 0.105 0.000 1.092 139 H CA 1.576 57.770 56.048 0.243 0.000 1.309 139 H CB -0.624 29.233 29.762 0.157 0.000 1.382 139 H HN 0.330 nan 8.280 nan 0.000 0.535 140 I N 1.202 121.504 120.570 -0.447 0.000 2.585 140 I HA -0.009 4.160 4.170 -0.002 0.000 0.254 140 I C 2.928 178.992 176.117 -0.089 0.000 1.129 140 I CA 0.943 62.096 61.300 -0.245 0.000 1.455 140 I CB -1.070 36.754 38.000 -0.293 0.000 1.111 140 I HN 0.251 nan 8.210 nan 0.000 0.433 141 V N 1.705 121.578 119.914 -0.067 0.000 2.594 141 V HA -0.258 3.860 4.120 -0.002 0.000 0.253 141 V C 2.589 178.680 176.094 -0.005 0.000 1.069 141 V CA 2.077 64.372 62.300 -0.008 0.000 1.082 141 V CB -1.115 30.717 31.823 0.015 0.000 0.680 141 V HN 0.863 nan 8.190 nan 0.000 0.469 142 I N -1.652 118.907 120.570 -0.018 0.000 3.001 142 I HA -0.077 4.092 4.170 -0.002 0.000 0.268 142 I C 2.313 178.394 176.117 -0.059 0.000 1.267 142 I CA 1.244 62.514 61.300 -0.051 0.000 1.472 142 I CB -0.449 37.504 38.000 -0.078 0.000 1.089 142 I HN 0.110 nan 8.210 nan 0.000 0.468 143 R N 1.899 122.375 120.500 -0.039 0.000 2.275 143 R HA 0.099 4.438 4.340 -0.002 0.000 0.199 143 R C 1.100 177.423 176.300 0.038 0.000 0.989 143 R CA 0.597 56.675 56.100 -0.037 0.000 1.016 143 R CB -0.229 30.054 30.300 -0.029 0.000 0.918 143 R HN 0.580 nan 8.270 nan 0.000 0.473 144 S N 0.876 116.612 115.700 0.060 0.000 2.549 144 S HA -0.051 4.418 4.470 -0.002 0.000 0.286 144 S C 1.111 175.740 174.600 0.048 0.000 1.314 144 S CA -0.464 57.809 58.200 0.120 0.000 1.062 144 S CB 1.735 65.004 63.200 0.116 0.000 0.865 144 S HN 0.266 nan 8.310 nan 0.000 0.498 145 E N 1.456 121.672 120.200 0.028 0.000 2.065 145 E HA -0.352 3.997 4.350 -0.002 0.000 0.201 145 E C 1.742 178.346 176.600 0.008 0.000 1.016 145 E CA 2.043 58.398 56.400 -0.075 0.000 0.818 145 E CB -0.379 29.222 29.700 -0.165 0.000 0.749 145 E HN 1.004 nan 8.360 nan 0.000 0.453 146 H N -0.233 118.827 119.070 -0.018 0.000 2.319 146 H HA -0.069 4.486 4.556 -0.002 0.000 0.299 146 H C 1.990 177.306 175.328 -0.021 0.000 1.092 146 H CA 2.489 58.526 56.048 -0.019 0.000 1.302 146 H CB -0.435 29.324 29.762 -0.004 0.000 1.373 146 H HN 0.072 nan 8.280 nan 0.000 0.497 147 T N 0.455 114.892 114.554 -0.195 0.000 2.904 147 T HA -0.143 4.206 4.350 -0.002 0.000 0.267 147 T C 1.908 176.500 174.700 -0.180 0.000 1.059 147 T CA 1.112 63.067 62.100 -0.241 0.000 1.137 147 T CB -0.143 68.662 68.868 -0.106 0.000 0.879 147 T HN 0.467 nan 8.240 nan 0.000 0.467 148 Q N 0.615 120.342 119.800 -0.122 0.000 2.030 148 Q HA -0.209 4.129 4.340 -0.002 0.000 0.204 148 Q C 2.260 178.193 176.000 -0.111 0.000 0.986 148 Q CA 1.389 57.126 55.803 -0.110 0.000 0.843 148 Q CB -0.061 28.623 28.738 -0.091 0.000 0.904 148 Q HN 0.407 nan 8.270 nan 0.000 0.420 149 Q N -0.234 119.502 119.800 -0.105 0.000 2.084 149 Q HA -0.110 4.229 4.340 -0.002 0.000 0.202 149 Q C 2.316 178.239 176.000 -0.129 0.000 0.978 149 Q CA 1.307 57.054 55.803 -0.093 0.000 0.844 149 Q CB -0.430 28.273 28.738 -0.059 0.000 0.898 149 Q HN 0.306 nan 8.270 nan 0.000 0.426 150 V N 1.489 121.286 119.914 -0.195 0.000 2.287 150 V HA -0.256 3.863 4.120 -0.002 0.000 0.248 150 V C 2.462 178.483 176.094 -0.121 0.000 1.053 150 V CA 1.491 63.683 62.300 -0.181 0.000 1.027 150 V CB -0.647 31.015 31.823 -0.268 0.000 0.646 150 V HN 0.279 nan 8.190 nan 0.000 0.447 151 L N -0.727 120.422 121.223 -0.123 0.000 2.083 151 L HA -0.224 4.115 4.340 -0.002 0.000 0.209 151 L C 2.665 179.488 176.870 -0.078 0.000 1.083 151 L CA 1.645 56.428 54.840 -0.095 0.000 0.752 151 L CB -0.552 41.441 42.059 -0.110 0.000 0.899 151 L HN 0.400 nan 8.230 nan 0.000 0.433 152 Q N -0.370 119.376 119.800 -0.089 0.000 2.123 152 Q HA -0.118 4.221 4.340 -0.002 0.000 0.199 152 Q C 2.374 178.313 176.000 -0.102 0.000 0.966 152 Q CA 0.983 56.736 55.803 -0.084 0.000 0.845 152 Q CB 0.070 28.758 28.738 -0.083 0.000 0.907 152 Q HN 0.514 nan 8.270 nan 0.000 0.439 153 L N 0.239 121.388 121.223 -0.123 0.000 2.109 153 L HA -0.155 4.183 4.340 -0.002 0.000 0.207 153 L C 2.634 179.472 176.870 -0.052 0.000 1.086 153 L CA 0.889 55.637 54.840 -0.153 0.000 0.760 153 L CB -0.304 41.671 42.059 -0.141 0.000 0.910 153 L HN 0.195 nan 8.230 nan 0.000 0.437 154 R N -0.127 120.360 120.500 -0.021 0.000 2.088 154 R HA -0.237 4.101 4.340 -0.002 0.000 0.232 154 R C 2.532 178.878 176.300 0.077 0.000 1.136 154 R CA 2.097 58.219 56.100 0.037 0.000 0.926 154 R CB -0.574 29.737 30.300 0.019 0.000 0.837 154 R HN 0.168 nan 8.270 nan 0.000 0.429 155 S N 0.036 115.764 115.700 0.046 0.000 2.389 155 S HA -0.217 4.252 4.470 -0.002 0.000 0.231 155 S C 1.795 176.478 174.600 0.138 0.000 1.052 155 S CA 1.798 60.043 58.200 0.075 0.000 1.053 155 S CB -0.310 62.905 63.200 0.025 0.000 0.886 155 S HN 0.449 nan 8.310 nan 0.000 0.456 156 E N 0.670 120.936 120.200 0.109 0.000 2.046 156 E HA -0.027 4.322 4.350 -0.002 0.000 0.190 156 E C 2.167 178.991 176.600 0.374 0.000 0.982 156 E CA 1.118 57.647 56.400 0.215 0.000 0.800 156 E CB -0.452 29.308 29.700 0.100 0.000 0.756 156 E HN 0.625 nan 8.360 nan 0.000 0.449 157 I N 1.374 122.113 120.570 0.281 0.000 2.264 157 I HA -0.325 3.844 4.170 -0.002 0.000 0.248 157 I C 2.491 178.876 176.117 0.446 0.000 1.111 157 I CA 1.263 62.769 61.300 0.342 0.000 1.382 157 I CB -0.323 37.841 38.000 0.274 0.000 1.060 157 I HN 0.132 nan 8.210 nan 0.000 0.418 158 Q N -0.209 119.811 119.800 0.367 0.000 2.119 158 Q HA -0.233 4.106 4.340 -0.002 0.000 0.201 158 Q C 2.125 178.326 176.000 0.335 0.000 0.972 158 Q CA 1.624 57.642 55.803 0.359 0.000 0.847 158 Q CB -0.363 28.514 28.738 0.232 0.000 0.903 158 Q HN 0.691 nan 8.270 nan 0.000 0.433 159 W N 0.659 122.020 121.300 0.103 0.000 2.338 159 W HA -0.247 4.412 4.660 -0.002 0.000 0.304 159 W C 0.898 177.358 176.519 -0.097 0.000 1.212 159 W CA 1.265 58.582 57.345 -0.047 0.000 1.264 159 W CB -0.255 29.082 29.460 -0.205 0.000 1.142 159 W HN 0.186 nan 8.180 nan 0.000 0.512 160 Y N -0.601 119.720 120.300 0.036 0.000 2.457 160 Y HA -0.098 4.451 4.550 -0.002 0.000 0.292 160 Y C 2.254 178.033 175.900 -0.202 0.000 1.125 160 Y CA 1.296 59.310 58.100 -0.143 0.000 1.254 160 Y CB -1.220 37.230 38.460 -0.016 0.000 1.012 160 Y HN -0.187 nan 8.280 nan 0.000 0.555 161 F N 0.188 120.155 119.950 0.028 0.000 2.084 161 F HA -0.167 4.359 4.527 -0.002 0.000 0.296 161 F C 2.312 178.068 175.800 -0.074 0.000 1.111 161 F CA 1.525 59.502 58.000 -0.037 0.000 1.224 161 F CB -0.439 38.609 39.000 0.081 0.000 0.991 161 F HN -0.152 nan 8.300 nan 0.000 0.471 162 R N 0.007 120.591 120.500 0.141 0.000 2.120 162 R HA -0.163 4.176 4.340 -0.002 0.000 0.234 162 R C 2.238 178.438 176.300 -0.166 0.000 1.123 162 R CA 1.194 57.313 56.100 0.031 0.000 0.975 162 R CB -0.361 29.948 30.300 0.016 0.000 0.866 162 R HN 0.213 nan 8.270 nan 0.000 0.446 163 K N 0.276 120.426 120.400 -0.416 0.000 2.097 163 K HA -0.191 4.128 4.320 -0.002 0.000 0.205 163 K C 1.917 178.418 176.600 -0.164 0.000 1.050 163 K CA 1.240 57.269 56.287 -0.429 0.000 0.938 163 K CB -0.115 32.007 32.500 -0.629 0.000 0.718 163 K HN 0.164 nan 8.250 nan 0.000 0.442 164 Y N 0.380 120.506 120.300 -0.291 0.000 2.114 164 Y HA -0.311 4.238 4.550 -0.002 0.000 0.284 164 Y C 1.841 177.551 175.900 -0.317 0.000 1.143 164 Y CA 1.908 59.809 58.100 -0.333 0.000 1.135 164 Y CB -0.386 37.764 38.460 -0.517 0.000 0.980 164 Y HN 0.052 nan 8.280 nan 0.000 0.499 165 Y N -0.797 119.477 120.300 -0.044 0.000 2.224 165 Y HA -0.266 4.283 4.550 -0.002 0.000 0.289 165 Y C 2.882 178.762 175.900 -0.033 0.000 1.146 165 Y CA 1.889 59.843 58.100 -0.242 0.000 1.182 165 Y CB -1.017 36.922 38.460 -0.867 0.000 0.983 165 Y HN 0.377 nan 8.280 nan 0.000 0.524 166 H N 0.017 119.079 119.070 -0.013 0.000 2.363 166 H HA -0.116 4.439 4.556 -0.002 0.000 0.301 166 H C 1.148 176.366 175.328 -0.184 0.000 1.074 166 H CA 1.516 57.547 56.048 -0.029 0.000 1.354 166 H CB 0.147 29.875 29.762 -0.057 0.000 1.397 166 H HN 0.280 nan 8.280 nan 0.000 0.516 167 D N 0.535 120.820 120.400 -0.192 0.000 2.144 167 D HA -0.115 4.524 4.640 -0.002 0.000 0.199 167 D C 1.233 177.218 176.300 -0.525 0.000 0.984 167 D CA 0.761 54.561 54.000 -0.334 0.000 0.834 167 D CB -0.257 40.399 40.800 -0.240 0.000 0.955 167 D HN 0.370 nan 8.370 nan 0.000 0.465 168 N N 0.704 119.177 118.700 -0.378 0.000 2.313 168 N HA -0.057 4.682 4.740 -0.002 0.000 0.207 168 N C -0.519 175.034 175.510 0.071 0.000 1.141 168 N CA 0.104 53.055 53.050 -0.165 0.000 0.830 168 N CB 0.099 38.522 38.487 -0.108 0.000 1.008 168 N HN 0.328 nan 8.380 nan 0.000 0.481 169 H N -0.720 118.382 119.070 0.054 0.000 2.748 169 H HA -0.177 4.377 4.556 -0.002 0.000 0.322 169 H C -0.661 174.696 175.328 0.047 0.000 1.208 169 H CA 0.613 56.663 56.048 0.003 0.000 1.151 169 H CB -2.341 27.378 29.762 -0.072 0.000 1.505 169 H HN 0.227 nan 8.280 nan 0.000 0.429 170 F N 0.385 120.421 119.950 0.144 0.000 2.404 170 F HA 0.226 4.752 4.527 -0.002 0.000 0.339 170 F C 1.183 177.143 175.800 0.267 0.000 1.105 170 F CA -0.415 57.719 58.000 0.224 0.000 1.087 170 F CB 1.390 40.558 39.000 0.280 0.000 1.143 170 F HN -0.090 nan 8.300 nan 0.000 0.491 171 T N 2.864 117.627 114.554 0.348 0.000 2.780 171 T HA 0.097 4.446 4.350 -0.002 0.000 0.294 171 T C -0.169 174.672 174.700 0.234 0.000 0.949 171 T CA -0.576 61.675 62.100 0.252 0.000 1.074 171 T CB 0.733 69.669 68.868 0.114 0.000 0.910 171 T HN 0.518 nan 8.240 nan 0.000 0.501 172 E N 2.928 123.210 120.200 0.136 0.000 2.354 172 E HA 0.411 4.760 4.350 -0.002 0.000 0.269 172 E C -0.369 176.085 176.600 -0.243 0.000 1.036 172 E CA -0.500 55.700 56.400 -0.334 0.000 0.876 172 E CB 0.532 30.045 29.700 -0.311 0.000 1.009 172 E HN 0.639 nan 8.360 nan 0.000 0.416 173 I N 0.108 120.470 120.570 -0.347 0.000 2.785 173 I HA 0.398 4.567 4.170 -0.002 0.000 0.302 173 I C -0.990 174.988 176.117 -0.231 0.000 1.069 173 I CA -1.123 60.047 61.300 -0.217 0.000 1.045 173 I CB 2.070 39.973 38.000 -0.161 0.000 1.236 173 I HN 0.213 nan 8.210 nan 0.000 0.429 174 Q N 5.056 124.753 119.800 -0.172 0.000 2.560 174 Q HA 0.510 4.849 4.340 -0.002 0.000 0.238 174 Q C -2.373 173.517 176.000 -0.183 0.000 1.079 174 Q CA -1.632 54.075 55.803 -0.159 0.000 0.866 174 Q CB 0.732 29.400 28.738 -0.116 0.000 1.153 174 Q HN 0.518 nan 8.270 nan 0.000 0.530 175 P HA 0.395 nan 4.420 nan 0.000 0.276 175 P C -2.541 174.572 177.300 -0.311 0.000 1.252 175 P CA -1.433 61.466 63.100 -0.335 0.000 0.802 175 P CB 0.355 31.874 31.700 -0.302 0.000 1.035 176 P HA 0.102 nan 4.420 nan 0.000 0.275 176 P C 0.496 177.712 177.300 -0.140 0.000 1.228 176 P CA -0.073 62.864 63.100 -0.273 0.000 0.786 176 P CB 0.479 31.980 31.700 -0.332 0.000 0.927 177 T N -1.682 112.846 114.554 -0.043 0.000 3.040 177 T HA 0.273 4.622 4.350 -0.002 0.000 0.250 177 T C 0.818 175.540 174.700 0.038 0.000 1.058 177 T CA 0.002 62.136 62.100 0.056 0.000 0.988 177 T CB -0.199 68.745 68.868 0.125 0.000 0.993 177 T HN 0.254 nan 8.240 nan 0.000 0.519 178 I N 3.199 123.747 120.570 -0.036 0.000 2.321 178 I HA 0.562 4.731 4.170 -0.002 0.000 0.291 178 I C -0.093 175.980 176.117 -0.073 0.000 0.998 178 I CA -1.071 60.176 61.300 -0.089 0.000 1.227 178 I CB 1.609 39.486 38.000 -0.205 0.000 1.368 178 I HN 0.134 nan 8.210 nan 0.000 0.466 179 V N 3.324 123.253 119.914 0.024 0.000 3.105 179 V HA 0.650 4.769 4.120 -0.002 0.000 0.311 179 V C -1.045 175.158 176.094 0.181 0.000 1.287 179 V CA -1.001 61.369 62.300 0.117 0.000 1.066 179 V CB 2.320 34.283 31.823 0.232 0.000 1.105 179 V HN 0.612 nan 8.190 nan 0.000 0.462 180 K N 0.358 120.883 120.400 0.209 0.000 2.324 180 K HA 0.866 5.185 4.320 -0.002 0.000 0.253 180 K C -0.941 175.744 176.600 0.141 0.000 0.932 180 K CA -0.398 56.040 56.287 0.252 0.000 0.799 180 K CB 2.183 34.776 32.500 0.156 0.000 1.154 180 K HN 1.001 nan 8.250 nan 0.000 0.425 189 L N 2.536 123.687 121.223 -0.121 0.000 2.330 189 L HA 1.028 5.367 4.340 -0.002 0.000 0.271 189 L C 0.098 176.956 176.870 -0.020 0.000 1.013 189 L CA -1.363 53.421 54.840 -0.093 0.000 0.816 189 L CB 0.260 42.322 42.059 0.004 0.000 1.287 189 L HN 0.723 nan 8.230 nan 0.000 0.435 190 F N 1.538 121.573 119.950 0.142 0.000 2.529 190 F HA 0.514 5.040 4.527 -0.001 0.000 0.365 190 F C 0.978 176.872 175.800 0.157 0.000 1.102 190 F CA 0.492 58.556 58.000 0.106 0.000 1.271 190 F CB 0.445 39.452 39.000 0.013 0.000 1.120 190 F HN 0.773 nan 8.300 nan 0.000 0.579 191 K N 5.012 125.598 120.400 0.310 0.000 2.244 191 K HA 0.803 5.121 4.320 -0.002 0.000 0.260 191 K C -1.020 175.570 176.600 -0.016 0.000 0.951 191 K CA -0.758 55.595 56.287 0.110 0.000 0.826 191 K CB 0.848 33.435 32.500 0.146 0.000 1.108 191 K HN 0.763 nan 8.250 nan 0.000 0.433 192 L N -1.821 119.319 121.223 -0.139 0.000 2.286 192 L HA 0.676 5.014 4.340 -0.002 0.000 0.265 192 L C -0.200 176.591 176.870 -0.132 0.000 1.012 192 L CA -1.270 53.501 54.840 -0.115 0.000 0.818 192 L CB 2.009 44.003 42.059 -0.109 0.000 1.337 192 L HN 0.422 nan 8.230 nan 0.000 0.438 193 Q N 1.462 121.203 119.800 -0.098 0.000 2.421 193 Q HA 0.202 4.541 4.340 -0.002 0.000 0.242 193 Q C -1.542 174.393 176.000 -0.108 0.000 1.024 193 Q CA -0.035 55.717 55.803 -0.084 0.000 0.891 193 Q CB 1.012 29.706 28.738 -0.074 0.000 1.222 193 Q HN 0.648 nan 8.270 nan 0.000 0.483 194 Y N 5.072 125.248 120.300 -0.206 0.000 2.691 194 Y HA 0.139 4.688 4.550 -0.002 0.000 0.338 194 Y C -0.109 175.710 175.900 -0.136 0.000 1.148 194 Y CA -0.244 57.688 58.100 -0.281 0.000 1.430 194 Y CB -0.474 37.898 38.460 -0.147 0.000 1.303 194 Y HN 0.623 nan 8.280 nan 0.000 0.499 195 F N 0.230 120.021 119.950 -0.265 0.000 2.208 195 F HA -0.505 4.021 4.527 -0.002 0.000 0.342 195 F C 1.882 177.626 175.800 -0.093 0.000 1.315 195 F CA 1.799 59.669 58.000 -0.217 0.000 1.018 195 F CB -1.712 37.098 39.000 -0.317 0.000 3.928 195 F HN 0.302 nan 8.300 nan 0.000 0.148 196 N N 0.745 119.546 118.700 0.169 0.000 2.368 196 N HA 0.124 4.863 4.740 -0.002 0.000 0.176 196 N C 0.530 176.089 175.510 0.082 0.000 1.021 196 N CA 1.141 54.245 53.050 0.089 0.000 0.888 196 N CB -0.565 37.962 38.487 0.066 0.000 0.995 196 N HN 0.797 nan 8.380 nan 0.000 0.437 197 E N 0.528 120.804 120.200 0.127 0.000 2.280 197 E HA 0.388 4.737 4.350 -0.002 0.000 0.264 197 E C -2.820 173.824 176.600 0.073 0.000 1.064 197 E CA -1.891 54.576 56.400 0.111 0.000 0.900 197 E CB 1.328 31.122 29.700 0.157 0.000 1.123 197 E HN 0.197 nan 8.360 nan 0.000 0.418 198 P HA 0.326 nan 4.420 nan 0.000 0.286 198 P C -1.343 175.802 177.300 -0.258 0.000 1.261 198 P CA -0.364 62.652 63.100 -0.139 0.000 0.821 198 P CB 1.553 33.169 31.700 -0.141 0.000 1.013 199 A N 2.199 124.735 122.820 -0.473 0.000 2.594 199 A HA 0.805 5.124 4.320 -0.002 0.000 0.291 199 A C -1.846 175.314 177.584 -0.707 0.000 1.105 199 A CA -0.559 51.177 52.037 -0.502 0.000 0.694 199 A CB 1.162 19.994 19.000 -0.280 0.000 1.291 199 A HN 0.461 nan 8.150 nan 0.000 0.410 200 Y N -0.525 119.770 120.300 -0.009 0.000 2.545 200 Y HA 0.602 5.151 4.550 -0.002 0.000 0.348 200 Y C -0.121 175.785 175.900 0.009 0.000 1.002 200 Y CA -0.805 57.308 58.100 0.021 0.000 1.039 200 Y CB 1.726 40.212 38.460 0.043 0.000 1.271 200 Y HN 0.565 nan 8.280 nan 0.000 0.467 201 L N 1.905 123.227 121.223 0.164 0.000 2.326 201 L HA 0.332 4.671 4.340 -0.002 0.000 0.278 201 L C 0.677 177.677 176.870 0.216 0.000 1.092 201 L CA -0.412 54.456 54.840 0.046 0.000 0.810 201 L CB 1.292 43.175 42.059 -0.294 0.000 1.153 201 L HN 0.706 nan 8.230 nan 0.000 0.439 202 T N 1.027 115.744 114.554 0.270 0.000 2.860 202 T HA 0.087 4.436 4.350 -0.002 0.000 0.299 202 T C 0.749 175.644 174.700 0.325 0.000 1.045 202 T CA -0.166 62.102 62.100 0.280 0.000 1.071 202 T CB 0.834 69.847 68.868 0.242 0.000 0.985 202 T HN 0.803 nan 8.240 nan 0.000 0.537 203 Q N 1.476 121.416 119.800 0.232 0.000 2.316 203 Q HA 0.391 4.729 4.340 -0.002 0.000 0.235 203 Q C 0.374 176.500 176.000 0.210 0.000 0.863 203 Q CA -0.521 55.421 55.803 0.231 0.000 0.939 203 Q CB 0.627 29.486 28.738 0.202 0.000 1.108 203 Q HN 0.408 nan 8.270 nan 0.000 0.522 204 S N -0.627 115.145 115.700 0.121 0.000 2.543 204 S HA 0.366 4.835 4.470 -0.002 0.000 0.274 204 S C -0.913 173.676 174.600 -0.017 0.000 1.149 204 S CA -0.592 57.598 58.200 -0.016 0.000 0.866 204 S CB 1.806 65.009 63.200 0.005 0.000 1.111 204 S HN 0.135 nan 8.310 nan 0.000 0.457 205 S N 2.790 118.434 115.700 -0.093 0.000 2.568 205 S HA 0.117 4.586 4.470 -0.002 0.000 0.232 205 S C 1.477 176.073 174.600 -0.006 0.000 0.975 205 S CA -0.241 57.985 58.200 0.043 0.000 0.949 205 S CB 0.326 63.535 63.200 0.016 0.000 0.829 205 S HN 0.718 nan 8.310 nan 0.000 0.479 206 Q N 1.366 121.103 119.800 -0.105 0.000 2.077 206 Q HA -0.193 4.146 4.340 -0.002 0.000 0.206 206 Q C 1.437 177.409 176.000 -0.047 0.000 0.989 206 Q CA 1.514 57.247 55.803 -0.118 0.000 0.853 206 Q CB -0.206 28.407 28.738 -0.209 0.000 0.907 206 Q HN 0.378 nan 8.270 nan 0.000 0.418 207 L N -0.173 120.994 121.223 -0.093 0.000 2.083 207 L HA -0.187 4.152 4.340 -0.002 0.000 0.209 207 L C 2.181 179.211 176.870 0.267 0.000 1.083 207 L CA 1.652 56.508 54.840 0.027 0.000 0.752 207 L CB -1.195 40.688 42.059 -0.293 0.000 0.899 207 L HN 0.304 nan 8.230 nan 0.000 0.433 208 Y N -0.826 119.600 120.300 0.210 0.000 2.200 208 Y HA -0.170 4.379 4.550 -0.002 0.000 0.290 208 Y C 2.436 178.354 175.900 0.029 0.000 1.137 208 Y CA 0.807 58.939 58.100 0.053 0.000 1.163 208 Y CB -0.760 37.636 38.460 -0.106 0.000 0.988 208 Y HN 0.036 nan 8.280 nan 0.000 0.518 209 L N -0.126 121.184 121.223 0.145 0.000 2.012 209 L HA -0.262 4.076 4.340 -0.002 0.000 0.210 209 L C 2.300 179.188 176.870 0.030 0.000 1.073 209 L CA 1.655 56.524 54.840 0.048 0.000 0.748 209 L CB -0.531 41.526 42.059 -0.003 0.000 0.891 209 L HN 0.273 nan 8.230 nan 0.000 0.431 210 E N -0.321 119.911 120.200 0.053 0.000 2.118 210 E HA -0.217 4.132 4.350 -0.002 0.000 0.195 210 E C 2.197 178.777 176.600 -0.035 0.000 0.992 210 E CA 1.553 57.926 56.400 -0.046 0.000 0.804 210 E CB -0.109 29.629 29.700 0.063 0.000 0.741 210 E HN 0.558 nan 8.360 nan 0.000 0.458 211 S N -0.169 115.625 115.700 0.157 0.000 2.515 211 S HA -0.023 4.446 4.470 -0.002 0.000 0.231 211 S C 1.828 176.482 174.600 0.090 0.000 0.987 211 S CA 0.363 58.678 58.200 0.192 0.000 0.936 211 S CB 0.428 63.873 63.200 0.408 0.000 0.766 211 S HN 0.031 nan 8.310 nan 0.000 0.528 212 V N 1.843 121.780 119.914 0.038 0.000 3.379 212 V HA 0.235 4.354 4.120 -0.002 0.000 0.249 212 V C 1.980 178.062 176.094 -0.019 0.000 1.184 212 V CA 0.545 62.852 62.300 0.011 0.000 1.106 212 V CB 0.016 31.842 31.823 0.005 0.000 0.826 212 V HN 0.712 nan 8.190 nan 0.000 0.465 213 I N -0.543 119.991 120.570 -0.060 0.000 2.700 213 I HA -0.051 4.118 4.170 -0.002 0.000 0.261 213 I C 2.126 178.206 176.117 -0.063 0.000 1.219 213 I CA 1.627 62.880 61.300 -0.078 0.000 1.463 213 I CB -0.571 37.345 38.000 -0.139 0.000 1.092 213 I HN 0.138 nan 8.210 nan 0.000 0.452 214 A N 0.429 123.217 122.820 -0.053 0.000 2.066 214 A HA -0.077 4.242 4.320 -0.002 0.000 0.218 214 A C 2.440 180.035 177.584 0.017 0.000 1.157 214 A CA 1.668 53.698 52.037 -0.013 0.000 0.670 214 A CB -0.428 18.574 19.000 0.003 0.000 0.804 214 A HN 0.525 nan 8.150 nan 0.000 0.453 215 S N -0.999 114.707 115.700 0.009 0.000 2.527 215 S HA 0.175 4.644 4.470 -0.002 0.000 0.225 215 S C 1.632 176.236 174.600 0.006 0.000 1.046 215 S CA 0.450 58.658 58.200 0.013 0.000 0.929 215 S CB -0.271 62.937 63.200 0.013 0.000 0.851 215 S HN 0.419 nan 8.310 nan 0.000 0.565 216 L N 1.309 122.531 121.223 -0.001 0.000 2.509 216 L HA 0.313 4.651 4.340 -0.002 0.000 0.222 216 L C 1.597 178.460 176.870 -0.012 0.000 1.123 216 L CA 0.336 55.175 54.840 -0.001 0.000 0.856 216 L CB -1.053 41.008 42.059 0.004 0.000 0.985 216 L HN 0.610 nan 8.230 nan 0.000 0.456 217 G N 0.893 109.680 108.800 -0.021 0.000 2.525 217 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.248 217 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.248 217 G C -0.225 174.626 174.900 -0.083 0.000 1.238 217 G CA -0.481 44.593 45.100 -0.043 0.000 0.926 217 G HN 0.225 nan 8.290 nan 0.000 0.574 218 K N 0.764 121.056 120.400 -0.180 0.000 2.511 218 K HA 0.408 4.727 4.320 -0.002 0.000 0.280 218 K C -0.062 176.458 176.600 -0.133 0.000 1.008 218 K CA 1.078 57.160 56.287 -0.342 0.000 1.050 218 K CB 0.292 32.230 32.500 -0.938 0.000 0.889 218 K HN 0.566 nan 8.250 nan 0.000 0.484 219 S N 1.827 117.604 115.700 0.128 0.000 2.579 219 S HA 0.689 5.158 4.470 -0.002 0.000 0.272 219 S C -1.208 173.628 174.600 0.395 0.000 1.141 219 S CA -1.012 57.354 58.200 0.277 0.000 0.843 219 S CB 1.066 64.317 63.200 0.085 0.000 1.122 219 S HN 0.594 nan 8.310 nan 0.000 0.468 220 F N -0.560 119.409 119.950 0.031 0.000 2.686 220 F HA 0.886 5.412 4.527 -0.002 0.000 0.311 220 F C -1.057 174.641 175.800 -0.171 0.000 1.128 220 F CA -1.079 56.810 58.000 -0.185 0.000 0.946 220 F CB 0.648 39.305 39.000 -0.572 0.000 1.336 220 F HN 0.898 nan 8.300 nan 0.000 0.457 221 C N 2.076 121.094 119.300 -0.470 0.000 3.173 221 C HA 0.861 5.320 4.460 -0.002 0.000 0.310 221 C C -1.020 173.844 174.990 -0.209 0.000 1.306 221 C CA -1.011 57.681 59.018 -0.543 0.000 1.426 221 C CB 1.405 28.942 27.740 -0.338 0.000 1.800 221 C HN 1.273 nan 8.230 nan 0.000 0.470 222 M N 3.648 123.150 119.600 -0.163 0.000 2.150 222 M HA 0.699 5.178 4.480 -0.002 0.000 0.255 222 M C -1.390 174.879 176.300 -0.051 0.000 0.963 222 M CA -0.266 55.020 55.300 -0.025 0.000 1.033 222 M CB 0.982 33.647 32.600 0.108 0.000 2.007 222 M HN 1.021 nan 8.290 nan 0.000 0.462 223 L N -0.388 120.795 121.223 -0.067 0.000 3.064 223 L HA 0.686 5.025 4.340 -0.002 0.000 0.282 223 L C -0.997 175.792 176.870 -0.135 0.000 1.045 223 L CA -1.105 53.688 54.840 -0.079 0.000 0.986 223 L CB 1.450 43.462 42.059 -0.078 0.000 1.571 223 L HN 0.326 nan 8.230 nan 0.000 0.377 224 S N 0.403 116.005 115.700 -0.163 0.000 2.572 224 S HA 0.521 4.990 4.470 -0.002 0.000 0.279 224 S C -0.187 174.137 174.600 -0.459 0.000 1.341 224 S CA -0.272 57.706 58.200 -0.370 0.000 1.043 224 S CB 0.738 63.696 63.200 -0.404 0.000 0.887 224 S HN 0.556 nan 8.310 nan 0.000 0.516 225 S N 1.048 116.290 115.700 -0.765 0.000 2.549 225 S HA 0.619 5.088 4.470 -0.002 0.000 0.280 225 S C -1.537 172.713 174.600 -0.584 0.000 1.109 225 S CA -0.615 57.255 58.200 -0.550 0.000 0.905 225 S CB 0.780 63.744 63.200 -0.392 0.000 1.081 225 S HN 0.573 nan 8.310 nan 0.000 0.477 226 Y N 0.815 121.190 120.300 0.126 0.000 2.509 226 Y HA 0.672 5.221 4.550 -0.002 0.000 0.341 226 Y C 0.424 176.503 175.900 0.298 0.000 1.038 226 Y CA -1.003 57.283 58.100 0.309 0.000 1.089 226 Y CB 1.419 40.135 38.460 0.428 0.000 1.241 226 Y HN 0.391 nan 8.280 nan 0.000 0.468 227 R N 0.803 121.583 120.500 0.465 0.000 2.473 227 R HA 0.586 4.925 4.340 -0.002 0.000 0.303 227 R C -0.408 175.845 176.300 -0.079 0.000 1.002 227 R CA -0.477 55.732 56.100 0.182 0.000 0.884 227 R CB 1.454 31.879 30.300 0.208 0.000 1.173 227 R HN 0.858 nan 8.270 nan 0.000 0.464 228 A N 1.919 124.457 122.820 -0.469 0.000 2.379 228 A HA 0.245 4.564 4.320 -0.002 0.000 0.236 228 A C 0.870 178.330 177.584 -0.207 0.000 1.272 228 A CA 0.227 51.849 52.037 -0.691 0.000 0.886 228 A CB -0.101 18.310 19.000 -0.983 0.000 0.962 228 A HN 0.737 nan 8.150 nan 0.000 0.504 237 L N 2.302 123.535 121.223 0.016 0.000 2.453 237 L HA 0.406 4.744 4.340 -0.002 0.000 0.272 237 L C 1.973 178.989 176.870 0.244 0.000 1.182 237 L CA 0.603 55.538 54.840 0.159 0.000 0.858 237 L CB 1.168 43.312 42.059 0.142 0.000 1.120 237 L HN 0.979 nan 8.230 nan 0.000 0.474 238 A N 3.099 126.126 122.820 0.346 0.000 1.970 238 A HA -0.043 4.276 4.320 -0.002 0.000 0.216 238 A C 0.881 178.748 177.584 0.473 0.000 1.170 238 A CA 0.839 53.142 52.037 0.444 0.000 0.645 238 A CB -0.055 19.235 19.000 0.483 0.000 0.816 238 A HN 0.789 nan 8.150 nan 0.000 0.447 239 E N -0.995 119.400 120.200 0.326 0.000 2.234 239 E HA 0.555 4.904 4.350 -0.002 0.000 0.266 239 E C -1.637 175.062 176.600 0.166 0.000 0.877 239 E CA -0.871 55.597 56.400 0.112 0.000 0.758 239 E CB 1.286 31.034 29.700 0.080 0.000 1.170 239 E HN 0.451 nan 8.360 nan 0.000 0.415 240 Y N 1.388 121.606 120.300 -0.137 0.000 2.638 240 Y HA 0.514 5.063 4.550 -0.001 0.000 0.335 240 Y C -1.828 174.015 175.900 -0.095 0.000 1.155 240 Y CA -1.480 56.570 58.100 -0.082 0.000 1.046 240 Y CB 0.802 39.224 38.460 -0.064 0.000 1.303 240 Y HN 0.371 nan 8.280 nan 0.000 0.460 241 L N 3.285 124.512 121.223 0.007 0.000 2.312 241 L HA 0.340 4.679 4.340 -0.002 0.000 0.287 241 L C -0.775 176.097 176.870 0.003 0.000 1.091 241 L CA 0.042 54.851 54.840 -0.052 0.000 0.846 241 L CB -0.630 41.435 42.059 0.010 0.000 1.219 241 L HN 0.838 nan 8.230 nan 0.000 0.439 242 H N 4.398 123.329 119.070 -0.232 0.000 2.640 242 H HA 0.366 4.921 4.556 -0.002 0.000 0.297 242 H C -0.772 174.511 175.328 -0.075 0.000 1.073 242 H CA -0.978 54.995 56.048 -0.124 0.000 1.305 242 H CB 1.082 30.680 29.762 -0.273 0.000 1.404 242 H HN 0.595 nan 8.280 nan 0.000 0.459 243 L N 5.869 127.214 121.223 0.203 0.000 2.260 243 L HA 0.291 4.630 4.340 -0.002 0.000 0.289 243 L C -0.827 176.089 176.870 0.076 0.000 1.057 243 L CA 0.103 54.993 54.840 0.083 0.000 0.811 243 L CB 0.665 42.716 42.059 -0.014 0.000 1.184 243 L HN 0.691 nan 8.230 nan 0.000 0.429 244 E N 4.232 124.385 120.200 -0.078 0.000 2.288 244 E HA 0.864 5.213 4.350 -0.002 0.000 0.268 244 E C -1.336 175.103 176.600 -0.268 0.000 0.885 244 E CA -1.157 55.111 56.400 -0.219 0.000 0.767 244 E CB 2.108 31.645 29.700 -0.272 0.000 1.220 244 E HN 0.724 nan 8.360 nan 0.000 0.427 245 A N 1.801 124.348 122.820 -0.455 0.000 2.594 245 A HA 0.638 4.957 4.320 -0.002 0.000 0.295 245 A C -1.419 176.074 177.584 -0.151 0.000 1.071 245 A CA -0.620 51.278 52.037 -0.233 0.000 0.685 245 A CB 2.058 20.939 19.000 -0.198 0.000 1.285 245 A HN 0.550 nan 8.150 nan 0.000 0.405 246 E N -0.110 120.123 120.200 0.054 0.000 2.317 246 E HA 0.752 5.101 4.350 -0.002 0.000 0.270 246 E C -1.917 174.744 176.600 0.102 0.000 0.885 246 E CA -0.369 56.072 56.400 0.069 0.000 0.760 246 E CB 1.658 31.367 29.700 0.015 0.000 1.227 246 E HN 0.494 nan 8.360 nan 0.000 0.434 247 L N 4.945 126.221 121.223 0.088 0.000 2.381 247 L HA 0.581 4.920 4.340 -0.002 0.000 0.274 247 L C -2.329 174.546 176.870 0.008 0.000 0.988 247 L CA -1.757 53.099 54.840 0.027 0.000 0.824 247 L CB 1.815 43.900 42.059 0.042 0.000 1.263 247 L HN 0.456 nan 8.230 nan 0.000 0.410 248 P HA 0.313 nan 4.420 nan 0.000 0.279 248 P C -0.513 176.801 177.300 0.022 0.000 1.252 248 P CA -0.451 62.595 63.100 -0.089 0.000 0.811 248 P CB 0.562 32.215 31.700 -0.079 0.000 1.035 249 F N -0.481 119.414 119.950 -0.092 0.000 2.555 249 F HA -0.218 4.308 4.527 -0.002 0.000 0.252 249 F C 0.568 176.315 175.800 -0.089 0.000 1.036 249 F CA 0.964 58.891 58.000 -0.122 0.000 0.963 249 F CB -1.668 37.273 39.000 -0.099 0.000 1.076 249 F HN 0.231 nan 8.300 nan 0.000 0.832 250 I N -1.980 118.607 120.570 0.029 0.000 3.102 250 I HA 0.806 4.975 4.170 -0.002 0.000 0.310 250 I C 0.058 176.187 176.117 0.018 0.000 1.246 250 I CA -0.943 60.379 61.300 0.037 0.000 0.979 250 I CB 2.220 40.246 38.000 0.044 0.000 1.267 250 I HN 0.034 nan 8.210 nan 0.000 0.451 251 S N 2.023 117.750 115.700 0.046 0.000 2.707 251 S HA 0.433 4.901 4.470 -0.002 0.000 0.276 251 S C 0.631 175.307 174.600 0.126 0.000 1.179 251 S CA -0.446 57.803 58.200 0.082 0.000 0.992 251 S CB 1.227 64.475 63.200 0.080 0.000 1.030 251 S HN 0.729 nan 8.310 nan 0.000 0.554 252 F N 1.322 121.278 119.950 0.010 0.000 2.069 252 F HA -0.064 4.461 4.527 -0.002 0.000 0.298 252 F C 2.503 178.285 175.800 -0.031 0.000 1.113 252 F CA 2.092 60.091 58.000 -0.000 0.000 1.214 252 F CB -0.667 38.346 39.000 0.023 0.000 0.978 252 F HN 0.734 nan 8.300 nan 0.000 0.474 253 E N 0.374 120.542 120.200 -0.054 0.000 2.114 253 E HA -0.260 4.089 4.350 -0.002 0.000 0.199 253 E C 1.915 178.425 176.600 -0.150 0.000 1.008 253 E CA 1.830 58.140 56.400 -0.149 0.000 0.810 253 E CB -0.490 29.195 29.700 -0.023 0.000 0.739 253 E HN 0.477 nan 8.360 nan 0.000 0.456 254 D N 0.159 120.522 120.400 -0.062 0.000 2.178 254 D HA -0.134 4.504 4.640 -0.002 0.000 0.201 254 D C 1.974 178.264 176.300 -0.017 0.000 0.980 254 D CA 0.366 54.355 54.000 -0.019 0.000 0.842 254 D CB -0.222 40.591 40.800 0.021 0.000 0.948 254 D HN 0.103 nan 8.370 nan 0.000 0.472 255 L N 0.379 121.558 121.223 -0.074 0.000 2.027 255 L HA -0.056 4.283 4.340 -0.002 0.000 0.206 255 L C 2.133 178.876 176.870 -0.212 0.000 1.074 255 L CA 1.310 56.116 54.840 -0.057 0.000 0.745 255 L CB -0.519 41.507 42.059 -0.055 0.000 0.898 255 L HN 0.007 nan 8.230 nan 0.000 0.433 256 L N -0.332 120.598 121.223 -0.488 0.000 2.012 256 L HA -0.248 4.091 4.340 -0.002 0.000 0.210 256 L C 2.366 179.029 176.870 -0.345 0.000 1.073 256 L CA 1.349 55.758 54.840 -0.717 0.000 0.748 256 L CB -0.856 40.680 42.059 -0.872 0.000 0.891 256 L HN 0.384 nan 8.230 nan 0.000 0.431 257 N N -0.786 117.800 118.700 -0.190 0.000 2.120 257 N HA -0.232 4.507 4.740 -0.002 0.000 0.188 257 N C 1.806 177.291 175.510 -0.041 0.000 1.024 257 N CA 1.457 54.451 53.050 -0.093 0.000 0.852 257 N CB -0.514 37.944 38.487 -0.049 0.000 1.003 257 N HN 0.427 nan 8.380 nan 0.000 0.424 258 H N 1.247 120.281 119.070 -0.061 0.000 2.289 258 H HA 0.013 4.568 4.556 -0.002 0.000 0.296 258 H C 2.109 177.392 175.328 -0.076 0.000 1.091 258 H CA 1.558 57.613 56.048 0.011 0.000 1.274 258 H CB -0.512 29.313 29.762 0.106 0.000 1.364 258 H HN 0.099 nan 8.280 nan 0.000 0.490 259 L N 0.119 121.165 121.223 -0.296 0.000 2.127 259 L HA -0.165 4.174 4.340 -0.002 0.000 0.211 259 L C 2.517 179.296 176.870 -0.152 0.000 1.089 259 L CA 1.613 56.262 54.840 -0.318 0.000 0.757 259 L CB -0.410 41.575 42.059 -0.122 0.000 0.899 259 L HN 0.492 nan 8.230 nan 0.000 0.434 260 E N -0.033 120.067 120.200 -0.166 0.000 2.017 260 E HA -0.268 4.081 4.350 -0.002 0.000 0.193 260 E C 1.732 178.145 176.600 -0.311 0.000 0.997 260 E CA 1.625 57.741 56.400 -0.472 0.000 0.804 260 E CB -0.122 29.221 29.700 -0.595 0.000 0.757 260 E HN 0.421 nan 8.360 nan 0.000 0.448 261 D N 0.561 120.826 120.400 -0.225 0.000 2.106 261 D HA -0.193 4.446 4.640 -0.002 0.000 0.191 261 D C 1.981 178.148 176.300 -0.222 0.000 0.997 261 D CA 0.845 54.775 54.000 -0.118 0.000 0.834 261 D CB -0.084 40.740 40.800 0.040 0.000 0.956 261 D HN 0.004 nan 8.370 nan 0.000 0.448 262 L N -0.085 120.815 121.223 -0.538 0.000 1.956 262 L HA -0.174 4.165 4.340 -0.002 0.000 0.216 262 L C 2.396 178.906 176.870 -0.599 0.000 1.073 262 L CA 1.626 55.862 54.840 -1.006 0.000 0.762 262 L CB -0.796 40.653 42.059 -1.016 0.000 0.889 262 L HN 0.047 nan 8.230 nan 0.000 0.433 263 V N -0.944 118.781 119.914 -0.316 0.000 2.343 263 V HA -0.353 3.766 4.120 -0.002 0.000 0.247 263 V C 2.585 178.624 176.094 -0.091 0.000 1.051 263 V CA 1.902 64.125 62.300 -0.128 0.000 1.036 263 V CB -0.715 31.140 31.823 0.053 0.000 0.654 263 V HN 0.706 nan 8.190 nan 0.000 0.451 264 C N -0.709 118.555 119.300 -0.060 0.000 2.462 264 C HA -0.129 4.330 4.460 -0.002 0.000 0.278 264 C C 2.975 177.914 174.990 -0.086 0.000 1.253 264 C CA 1.488 60.487 59.018 -0.031 0.000 1.713 264 C CB -1.276 26.445 27.740 -0.032 0.000 2.049 264 C HN 0.596 nan 8.230 nan 0.000 0.477 265 T N 1.264 115.751 114.554 -0.111 0.000 2.684 265 T HA -0.165 4.183 4.350 -0.002 0.000 0.267 265 T C 1.812 176.430 174.700 -0.137 0.000 1.036 265 T CA 1.904 63.963 62.100 -0.068 0.000 1.148 265 T CB -0.373 68.544 68.868 0.081 0.000 0.863 265 T HN 0.358 nan 8.240 nan 0.000 0.436 266 V N 1.031 120.778 119.914 -0.277 0.000 2.358 266 V HA -0.080 4.039 4.120 -0.002 0.000 0.246 266 V C 2.367 178.289 176.094 -0.287 0.000 1.047 266 V CA 1.303 63.376 62.300 -0.378 0.000 1.035 266 V CB -0.576 30.738 31.823 -0.849 0.000 0.658 266 V HN 0.473 nan 8.190 nan 0.000 0.452 267 I N 0.157 120.606 120.570 -0.201 0.000 2.202 267 I HA -0.194 3.974 4.170 -0.002 0.000 0.242 267 I C 2.257 178.305 176.117 -0.114 0.000 1.091 267 I CA 1.515 62.755 61.300 -0.101 0.000 1.368 267 I CB -0.440 37.566 38.000 0.010 0.000 1.058 267 I HN 0.296 nan 8.210 nan 0.000 0.410 268 D N 0.867 121.203 120.400 -0.106 0.000 2.144 268 D HA -0.152 4.487 4.640 -0.002 0.000 0.199 268 D C 1.891 178.100 176.300 -0.151 0.000 0.984 268 D CA 1.075 55.015 54.000 -0.099 0.000 0.834 268 D CB -0.400 40.359 40.800 -0.069 0.000 0.955 268 D HN 0.256 nan 8.370 nan 0.000 0.465 269 N N 0.029 118.603 118.700 -0.210 0.000 2.142 269 N HA -0.089 4.650 4.740 -0.002 0.000 0.186 269 N C 2.000 177.173 175.510 -0.563 0.000 1.023 269 N CA 0.356 53.203 53.050 -0.339 0.000 0.852 269 N CB -0.479 37.806 38.487 -0.337 0.000 0.998 269 N HN 0.073 nan 8.380 nan 0.000 0.424 270 V N 1.625 121.234 119.914 -0.509 0.000 2.255 270 V HA -0.230 3.889 4.120 -0.002 0.000 0.247 270 V C 2.368 178.364 176.094 -0.165 0.000 1.051 270 V CA 1.360 63.446 62.300 -0.357 0.000 1.018 270 V CB -0.392 31.367 31.823 -0.107 0.000 0.641 270 V HN 0.267 nan 8.190 nan 0.000 0.445 271 M N -0.276 119.243 119.600 -0.135 0.000 2.117 271 M HA -0.107 4.372 4.480 -0.002 0.000 0.262 271 M C 2.506 178.744 176.300 -0.103 0.000 1.065 271 M CA 2.054 57.304 55.300 -0.084 0.000 1.114 271 M CB -1.635 30.918 32.600 -0.078 0.000 1.361 271 M HN 0.408 nan 8.290 nan 0.000 0.408 272 A N 0.213 122.952 122.820 -0.135 0.000 1.971 272 A HA -0.155 4.163 4.320 -0.002 0.000 0.222 272 A C 2.333 179.833 177.584 -0.141 0.000 1.182 272 A CA 2.599 54.562 52.037 -0.124 0.000 0.649 272 A CB -0.924 17.999 19.000 -0.128 0.000 0.818 272 A HN 0.373 nan 8.150 nan 0.000 0.458 273 V N -2.568 117.220 119.914 -0.211 0.000 2.795 273 V HA 0.034 4.153 4.120 -0.002 0.000 0.243 273 V C 1.645 177.471 176.094 -0.447 0.000 1.069 273 V CA 1.243 63.341 62.300 -0.336 0.000 1.089 273 V CB -0.672 30.883 31.823 -0.446 0.000 0.756 273 V HN 0.690 nan 8.190 nan 0.000 0.471 274 H N -0.009 119.039 119.070 -0.036 0.000 2.784 274 H HA 0.341 4.896 4.556 -0.002 0.000 0.273 274 H C 2.052 177.355 175.328 -0.043 0.000 1.112 274 H CA 0.612 56.646 56.048 -0.024 0.000 1.162 274 H CB 0.548 30.309 29.762 -0.002 0.000 1.586 274 H HN 0.396 nan 8.280 nan 0.000 0.548 275 G N 1.586 110.394 108.800 0.014 0.000 2.491 275 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.218 275 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.218 275 G C 1.313 176.203 174.900 -0.017 0.000 1.180 275 G CA 1.126 46.216 45.100 -0.017 0.000 0.774 275 G HN 0.257 nan 8.290 nan 0.000 0.562 276 D N 0.254 120.644 120.400 -0.017 0.000 2.126 276 D HA -0.132 4.506 4.640 -0.002 0.000 0.190 276 D C 2.261 178.552 176.300 -0.016 0.000 1.001 276 D CA 1.485 55.472 54.000 -0.022 0.000 0.841 276 D CB -0.268 40.519 40.800 -0.020 0.000 0.949 276 D HN 0.436 nan 8.370 nan 0.000 0.446 277 K N 0.166 120.572 120.400 0.010 0.000 2.063 277 K HA -0.085 4.234 4.320 -0.002 0.000 0.208 277 K C 2.152 178.748 176.600 -0.007 0.000 1.048 277 K CA 0.948 57.242 56.287 0.012 0.000 0.928 277 K CB -0.165 32.366 32.500 0.051 0.000 0.713 277 K HN 0.135 nan 8.250 nan 0.000 0.442 278 I N 0.171 120.736 120.570 -0.008 0.000 2.353 278 I HA -0.183 3.986 4.170 -0.002 0.000 0.248 278 I C 2.405 178.483 176.117 -0.065 0.000 1.119 278 I CA 0.902 62.178 61.300 -0.039 0.000 1.417 278 I CB -0.130 37.842 38.000 -0.046 0.000 1.078 278 I HN 0.143 nan 8.210 nan 0.000 0.421 279 R N 0.598 121.059 120.500 -0.065 0.000 2.148 279 R HA -0.127 4.212 4.340 -0.002 0.000 0.223 279 R C 2.250 178.501 176.300 -0.082 0.000 1.088 279 R CA 0.804 56.854 56.100 -0.083 0.000 0.985 279 R CB -0.069 30.184 30.300 -0.078 0.000 0.880 279 R HN 0.262 nan 8.270 nan 0.000 0.451 280 K N 1.070 121.432 120.400 -0.063 0.000 2.097 280 K HA -0.116 4.203 4.320 -0.002 0.000 0.205 280 K C 1.931 178.495 176.600 -0.061 0.000 1.050 280 K CA 1.419 57.669 56.287 -0.062 0.000 0.938 280 K CB 0.118 32.590 32.500 -0.048 0.000 0.718 280 K HN 0.163 nan 8.250 nan 0.000 0.442 281 M N -1.291 118.282 119.600 -0.044 0.000 2.495 281 M HA 0.182 4.661 4.480 -0.002 0.000 0.237 281 M C 0.050 176.323 176.300 -0.045 0.000 1.131 281 M CA 0.454 55.737 55.300 -0.028 0.000 1.032 281 M CB 0.489 33.112 32.600 0.038 0.000 1.513 281 M HN -0.175 nan 8.290 nan 0.000 0.488 282 N N 0.936 119.590 118.700 -0.076 0.000 2.716 282 N HA 0.329 5.068 4.740 -0.002 0.000 0.245 282 N C -2.546 172.889 175.510 -0.125 0.000 1.495 282 N CA -1.451 51.542 53.050 -0.095 0.000 0.759 282 N CB 1.035 39.444 38.487 -0.129 0.000 1.261 282 N HN -0.128 nan 8.380 nan 0.000 0.515 283 P HA -0.065 nan 4.420 nan 0.000 0.218 283 P C 0.076 177.216 177.300 -0.267 0.000 1.148 283 P CA 1.366 64.317 63.100 -0.247 0.000 0.822 283 P CB 0.097 31.580 31.700 -0.361 0.000 0.784 284 H N -1.649 117.378 119.070 -0.072 0.000 2.645 284 H HA 0.176 4.731 4.556 -0.001 0.000 0.300 284 H C 0.324 175.598 175.328 -0.090 0.000 1.065 284 H CA -0.816 55.193 56.048 -0.066 0.000 1.173 284 H CB -0.621 29.111 29.762 -0.049 0.000 1.383 284 H HN 0.034 nan 8.280 nan 0.000 0.566 285 L N 1.740 122.930 121.223 -0.055 0.000 2.410 285 L HA 0.129 4.468 4.340 -0.002 0.000 0.273 285 L C -0.286 176.541 176.870 -0.072 0.000 1.152 285 L CA -0.074 54.682 54.840 -0.140 0.000 0.855 285 L CB 0.451 42.376 42.059 -0.223 0.000 1.129 285 L HN 0.038 nan 8.230 nan 0.000 0.463 286 K N 6.733 127.111 120.400 -0.036 0.000 2.389 286 K HA 0.372 4.691 4.320 -0.002 0.000 0.261 286 K C -0.873 175.761 176.600 0.057 0.000 1.014 286 K CA -0.530 55.771 56.287 0.023 0.000 0.920 286 K CB 0.918 33.455 32.500 0.061 0.000 1.149 286 K HN 0.599 nan 8.250 nan 0.000 0.444 287 L N 5.320 126.555 121.223 0.020 0.000 2.490 287 L HA 0.119 4.458 4.340 -0.002 0.000 0.274 287 L C -1.510 175.408 176.870 0.081 0.000 1.201 287 L CA -1.507 53.362 54.840 0.049 0.000 0.869 287 L CB 0.001 42.066 42.059 0.010 0.000 1.123 287 L HN 0.378 nan 8.230 nan 0.000 0.484 288 P HA 0.114 nan 4.420 nan 0.000 0.275 288 P C -0.690 176.694 177.300 0.139 0.000 1.228 288 P CA -0.278 62.876 63.100 0.089 0.000 0.786 288 P CB 1.439 33.185 31.700 0.077 0.000 0.927 289 T N 1.638 116.294 114.554 0.171 0.000 2.916 289 T HA 0.354 4.702 4.350 -0.002 0.000 0.298 289 T C -0.264 174.529 174.700 0.155 0.000 1.031 289 T CA -0.813 61.361 62.100 0.123 0.000 0.993 289 T CB 0.801 69.704 68.868 0.058 0.000 1.045 289 T HN 0.265 nan 8.240 nan 0.000 0.454 290 R N 3.835 124.353 120.500 0.030 0.000 2.490 290 R HA 0.476 4.815 4.340 -0.002 0.000 0.280 290 R C -1.986 174.295 176.300 -0.031 0.000 1.077 290 R CA -1.267 54.782 56.100 -0.084 0.000 1.065 290 R CB 0.343 30.554 30.300 -0.149 0.000 1.003 290 R HN 0.505 nan 8.270 nan 0.000 0.470 291 P HA 0.284 nan 4.420 nan 0.000 0.285 291 P C -0.906 176.425 177.300 0.051 0.000 1.269 291 P CA -0.554 62.494 63.100 -0.087 0.000 0.844 291 P CB 0.620 32.289 31.700 -0.052 0.000 1.094 292 F N 0.243 120.111 119.950 -0.138 0.000 2.410 292 F HA 0.309 4.835 4.527 -0.002 0.000 0.334 292 F C 1.550 177.246 175.800 -0.174 0.000 1.134 292 F CA -1.051 56.788 58.000 -0.268 0.000 1.227 292 F CB 0.067 38.664 39.000 -0.671 0.000 1.194 292 F HN 0.299 nan 8.300 nan 0.000 0.571 293 K N 1.916 122.320 120.400 0.008 0.000 2.380 293 K HA 0.233 4.552 4.320 -0.002 0.000 0.267 293 K C -0.369 176.237 176.600 0.009 0.000 0.990 293 K CA -0.142 56.133 56.287 -0.021 0.000 0.946 293 K CB 0.590 33.040 32.500 -0.084 0.000 0.937 293 K HN 0.648 nan 8.250 nan 0.000 0.491 294 R N 2.973 123.492 120.500 0.032 0.000 2.740 294 R HA 0.525 4.864 4.340 -0.002 0.000 0.282 294 R C -0.978 175.321 176.300 -0.002 0.000 0.969 294 R CA -0.946 55.191 56.100 0.062 0.000 0.918 294 R CB 1.817 32.170 30.300 0.089 0.000 1.175 294 R HN 0.574 nan 8.270 nan 0.000 0.464 295 M N 1.321 120.909 119.600 -0.019 0.000 2.274 295 M HA 0.146 4.625 4.480 -0.002 0.000 0.272 295 M C -0.707 175.538 176.300 -0.091 0.000 1.053 295 M CA -0.378 54.883 55.300 -0.065 0.000 0.978 295 M CB 2.359 34.894 32.600 -0.108 0.000 1.836 295 M HN 0.803 nan 8.290 nan 0.000 0.484 296 T N 0.907 115.414 114.554 -0.079 0.000 2.828 296 T HA 0.161 4.509 4.350 -0.002 0.000 0.290 296 T C 0.754 175.366 174.700 -0.145 0.000 1.019 296 T CA -0.137 61.914 62.100 -0.081 0.000 1.031 296 T CB 0.584 69.462 68.868 0.017 0.000 1.001 296 T HN 0.686 nan 8.240 nan 0.000 0.531 297 Y N 1.689 121.786 120.300 -0.340 0.000 2.165 297 Y HA -0.030 4.519 4.550 -0.003 0.000 0.286 297 Y C 2.648 178.427 175.900 -0.202 0.000 1.155 297 Y CA 1.923 59.783 58.100 -0.399 0.000 1.164 297 Y CB -1.087 37.073 38.460 -0.500 0.000 0.978 297 Y HN 0.805 nan 8.280 nan 0.000 0.513 298 A N 0.172 122.922 122.820 -0.118 0.000 1.940 298 A HA -0.223 4.096 4.320 -0.002 0.000 0.219 298 A C 1.884 179.404 177.584 -0.107 0.000 1.176 298 A CA 2.119 54.127 52.037 -0.048 0.000 0.631 298 A CB -0.862 18.239 19.000 0.169 0.000 0.814 298 A HN 0.564 nan 8.150 nan 0.000 0.446 299 D N -0.059 120.284 120.400 -0.095 0.000 2.097 299 D HA -0.014 4.625 4.640 -0.002 0.000 0.197 299 D C 2.260 178.502 176.300 -0.096 0.000 0.984 299 D CA 1.623 55.584 54.000 -0.064 0.000 0.826 299 D CB -0.487 40.281 40.800 -0.054 0.000 0.973 299 D HN 0.409 nan 8.370 nan 0.000 0.460 300 A N 0.490 123.187 122.820 -0.206 0.000 1.972 300 A HA -0.117 4.202 4.320 -0.002 0.000 0.219 300 A C 2.320 179.749 177.584 -0.259 0.000 1.169 300 A CA 0.797 52.695 52.037 -0.231 0.000 0.635 300 A CB -0.593 18.240 19.000 -0.279 0.000 0.810 300 A HN 0.202 nan 8.150 nan 0.000 0.446 301 I N -0.359 119.980 120.570 -0.384 0.000 2.233 301 I HA -0.209 3.960 4.170 -0.002 0.000 0.243 301 I C 3.129 179.196 176.117 -0.084 0.000 1.093 301 I CA 1.543 62.651 61.300 -0.321 0.000 1.380 301 I CB -0.484 37.271 38.000 -0.408 0.000 1.067 301 I HN 0.452 nan 8.210 nan 0.000 0.413 302 K N 0.505 120.882 120.400 -0.038 0.000 2.057 302 K HA -0.266 4.053 4.320 -0.002 0.000 0.207 302 K C 1.951 178.602 176.600 0.085 0.000 1.049 302 K CA 1.748 58.054 56.287 0.030 0.000 0.931 302 K CB -1.664 30.857 32.500 0.034 0.000 0.714 302 K HN 0.439 nan 8.250 nan 0.000 0.440 303 Y N 0.509 120.809 120.300 -0.000 0.000 2.070 303 Y HA -0.289 4.260 4.550 -0.002 0.000 0.280 303 Y C 2.692 178.695 175.900 0.171 0.000 1.148 303 Y CA 1.793 59.949 58.100 0.093 0.000 1.125 303 Y CB -0.631 37.809 38.460 -0.033 0.000 0.975 303 Y HN 0.358 nan 8.280 nan 0.000 0.492 304 C N 0.927 120.379 119.300 0.254 0.000 2.398 304 C HA -0.230 4.229 4.460 -0.002 0.000 0.276 304 C C 2.492 177.573 174.990 0.151 0.000 1.222 304 C CA 1.484 60.623 59.018 0.202 0.000 1.746 304 C CB -1.392 26.431 27.740 0.138 0.000 2.039 304 C HN 0.643 nan 8.230 nan 0.000 0.470 305 N N 1.089 119.861 118.700 0.120 0.000 2.223 305 N HA -0.107 4.632 4.740 -0.002 0.000 0.185 305 N C 1.149 176.656 175.510 -0.005 0.000 1.016 305 N CA 1.329 54.425 53.050 0.077 0.000 0.863 305 N CB -0.500 38.028 38.487 0.068 0.000 0.983 305 N HN 0.585 nan 8.380 nan 0.000 0.429 306 D N -0.512 119.852 120.400 -0.060 0.000 2.194 306 D HA -0.041 4.598 4.640 -0.002 0.000 0.204 306 D C 0.871 176.935 176.300 -0.394 0.000 0.964 306 D CA 0.981 54.843 54.000 -0.231 0.000 0.846 306 D CB -0.125 40.488 40.800 -0.311 0.000 0.962 306 D HN 0.449 nan 8.370 nan 0.000 0.490 307 H N -1.301 117.625 119.070 -0.240 0.000 2.652 307 H HA 0.372 4.927 4.556 -0.002 0.000 0.274 307 H C 1.259 176.538 175.328 -0.082 0.000 1.021 307 H CA 0.454 56.371 56.048 -0.217 0.000 1.187 307 H CB 0.931 30.462 29.762 -0.385 0.000 1.505 307 H HN 0.118 nan 8.280 nan 0.000 0.530 308 G N 0.401 109.225 108.800 0.041 0.000 2.143 308 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.249 308 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.249 308 G C 0.455 175.408 174.900 0.089 0.000 0.981 308 G CA 0.189 45.318 45.100 0.048 0.000 0.665 308 G HN 0.548 nan 8.290 nan 0.000 0.528 309 I N 0.818 121.474 120.570 0.143 0.000 2.505 309 I HA 0.764 4.933 4.170 -0.002 0.000 0.287 309 I C 0.757 177.023 176.117 0.248 0.000 1.104 309 I CA -0.194 61.225 61.300 0.198 0.000 1.387 309 I CB 0.156 38.300 38.000 0.242 0.000 1.404 309 I HN 0.364 nan 8.210 nan 0.000 0.528 310 L N 4.257 125.560 121.223 0.134 0.000 2.330 310 L HA 0.494 4.833 4.340 -0.002 0.000 0.271 310 L C 0.529 177.238 176.870 -0.269 0.000 1.013 310 L CA -1.068 53.749 54.840 -0.038 0.000 0.816 310 L CB 1.656 43.684 42.059 -0.051 0.000 1.287 310 L HN 0.736 nan 8.230 nan 0.000 0.435 311 N N 2.450 120.723 118.700 -0.711 0.000 2.968 311 N HA 0.133 4.872 4.740 -0.002 0.000 0.271 311 N C 0.082 175.390 175.510 -0.337 0.000 1.174 311 N CA 0.587 53.132 53.050 -0.840 0.000 1.096 311 N CB -0.013 37.743 38.487 -1.219 0.000 1.403 311 N HN 0.609 nan 8.380 nan 0.000 0.522 312 K N 1.049 121.339 120.400 -0.183 0.000 3.150 312 K HA -0.159 4.159 4.320 -0.002 0.000 0.267 312 K C 0.668 177.214 176.600 -0.089 0.000 1.028 312 K CA 2.294 58.522 56.287 -0.097 0.000 0.753 312 K CB -2.799 29.655 32.500 -0.076 0.000 1.288 312 K HN 1.257 nan 8.250 nan 0.000 0.473 313 D N -4.942 115.405 120.400 -0.088 0.000 2.839 313 D HA 0.413 5.051 4.640 -0.002 0.000 0.194 313 D C 0.679 176.934 176.300 -0.075 0.000 0.988 313 D CA 2.503 56.465 54.000 -0.064 0.000 1.009 313 D CB -2.449 38.325 40.800 -0.043 0.000 1.067 313 D HN 2.574 nan 8.370 nan 0.000 0.444 314 K N -0.058 120.270 120.400 -0.120 0.000 2.422 314 K HA 0.832 5.151 4.320 -0.002 0.000 0.251 314 K C -3.277 173.221 176.600 -0.170 0.000 0.933 314 K CA -1.042 55.176 56.287 -0.114 0.000 0.798 314 K CB 1.694 34.134 32.500 -0.099 0.000 1.238 314 K HN 0.252 nan 8.250 nan 0.000 0.428 315 P HA 0.283 nan 4.420 nan 0.000 0.268 315 P C -0.555 176.711 177.300 -0.058 0.000 1.205 315 P CA -0.379 62.691 63.100 -0.051 0.000 0.771 315 P CB 0.041 31.751 31.700 0.017 0.000 0.858 316 F N 1.191 121.156 119.950 0.024 0.000 2.539 316 F HA 0.133 4.662 4.527 0.003 0.000 0.340 316 F C 1.476 177.300 175.800 0.040 0.000 1.185 316 F CA 1.003 59.022 58.000 0.031 0.000 1.333 316 F CB 0.304 39.313 39.000 0.016 0.000 1.152 316 F HN 0.304 nan 8.300 nan 0.000 0.602 317 E N -0.193 120.178 120.200 0.286 0.000 2.383 317 E HA 0.150 4.499 4.350 -0.002 0.000 0.275 317 E C -1.677 175.082 176.600 0.265 0.000 0.918 317 E CA -1.165 55.368 56.400 0.223 0.000 0.764 317 E CB 1.889 31.688 29.700 0.165 0.000 1.252 317 E HN 0.472 nan 8.360 nan 0.000 0.449 318 Y N 0.906 121.299 120.300 0.155 0.000 2.729 318 Y HA 0.125 4.673 4.550 -0.003 0.000 0.331 318 Y C 1.225 177.271 175.900 0.242 0.000 1.208 318 Y CA 2.429 60.662 58.100 0.222 0.000 1.521 318 Y CB 0.175 38.731 38.460 0.160 0.000 1.233 318 Y HN 0.784 nan 8.280 nan 0.000 0.539 319 G N 1.717 110.626 108.800 0.182 0.000 2.424 319 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.207 319 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.207 319 G C 0.172 175.154 174.900 0.136 0.000 1.061 319 G CA -0.114 45.063 45.100 0.129 0.000 0.657 319 G HN 0.929 nan 8.290 nan 0.000 0.508 320 E N 1.551 121.888 120.200 0.229 0.000 2.351 320 E HA 0.472 4.821 4.350 -0.002 0.000 0.266 320 E C 0.312 177.099 176.600 0.312 0.000 1.031 320 E CA 1.240 57.790 56.400 0.250 0.000 0.911 320 E CB -0.974 28.906 29.700 0.300 0.000 0.986 320 E HN 1.640 nan 8.360 nan 0.000 0.446 321 D N 1.176 121.702 120.400 0.210 0.000 2.360 321 D HA 0.537 5.176 4.640 -0.002 0.000 0.242 321 D C 0.241 176.707 176.300 0.276 0.000 1.184 321 D CA 0.007 54.117 54.000 0.184 0.000 0.930 321 D CB 0.428 41.268 40.800 0.066 0.000 1.161 321 D HN 0.625 nan 8.370 nan 0.000 0.447 322 I N 1.309 121.993 120.570 0.190 0.000 2.359 322 I HA 0.501 4.670 4.170 -0.002 0.000 0.284 322 I C 1.345 177.537 176.117 0.125 0.000 1.018 322 I CA -0.491 60.902 61.300 0.155 0.000 1.173 322 I CB 0.818 38.784 38.000 -0.056 0.000 1.326 322 I HN 0.721 nan 8.210 nan 0.000 0.462 323 S N 4.387 120.185 115.700 0.165 0.000 2.634 323 S HA 0.058 4.527 4.470 -0.002 0.000 0.254 323 S C 1.293 175.928 174.600 0.059 0.000 1.299 323 S CA 0.112 58.365 58.200 0.088 0.000 0.974 323 S CB 0.429 63.680 63.200 0.084 0.000 1.001 323 S HN 0.741 nan 8.310 nan 0.000 0.584 324 E N 0.250 120.464 120.200 0.024 0.000 2.017 324 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 324 E C 2.457 179.066 176.600 0.015 0.000 0.997 324 E CA 2.083 58.484 56.400 0.001 0.000 0.804 324 E CB -0.451 29.236 29.700 -0.022 0.000 0.757 324 E HN 0.691 nan 8.360 nan 0.000 0.448 325 K N 0.615 121.032 120.400 0.027 0.000 2.034 325 K HA -0.173 4.146 4.320 -0.002 0.000 0.214 325 K C -0.003 176.629 176.600 0.053 0.000 1.051 325 K CA 2.119 58.426 56.287 0.033 0.000 0.931 325 K CB -2.319 30.203 32.500 0.037 0.000 0.715 325 K HN 0.417 nan 8.250 nan 0.000 0.446 326 P HA -0.087 nan 4.420 nan 0.000 0.218 326 P C 1.062 178.394 177.300 0.054 0.000 1.152 326 P CA 1.007 64.182 63.100 0.125 0.000 0.826 326 P CB 0.112 31.981 31.700 0.282 0.000 0.790 327 E N 0.238 120.453 120.200 0.025 0.000 2.033 327 E HA -0.245 4.104 4.350 -0.002 0.000 0.199 327 E C 2.513 179.088 176.600 -0.041 0.000 1.011 327 E CA 2.237 58.623 56.400 -0.024 0.000 0.815 327 E CB -0.281 29.405 29.700 -0.023 0.000 0.755 327 E HN 0.065 nan 8.360 nan 0.000 0.451 328 R N 1.188 121.670 120.500 -0.030 0.000 2.193 328 R HA -0.163 4.176 4.340 -0.002 0.000 0.229 328 R C 1.793 178.078 176.300 -0.026 0.000 1.110 328 R CA 1.926 58.003 56.100 -0.037 0.000 0.988 328 R CB -1.104 29.180 30.300 -0.026 0.000 0.871 328 R HN 0.341 nan 8.270 nan 0.000 0.458 329 Q N -0.808 118.988 119.800 -0.006 0.000 2.062 329 Q HA -0.020 4.319 4.340 -0.002 0.000 0.196 329 Q C 2.323 178.321 176.000 -0.003 0.000 0.967 329 Q CA 1.470 57.279 55.803 0.009 0.000 0.832 329 Q CB -0.071 28.692 28.738 0.040 0.000 0.899 329 Q HN 0.632 nan 8.270 nan 0.000 0.442 330 M N 0.023 119.614 119.600 -0.015 0.000 2.175 330 M HA -0.139 4.339 4.480 -0.002 0.000 0.264 330 M C 1.687 177.885 176.300 -0.170 0.000 1.063 330 M CA 1.632 56.893 55.300 -0.064 0.000 1.119 330 M CB -0.087 32.456 32.600 -0.095 0.000 1.377 330 M HN 0.204 nan 8.290 nan 0.000 0.415 331 T N 0.785 115.251 114.554 -0.147 0.000 2.737 331 T HA -0.129 4.220 4.350 -0.002 0.000 0.265 331 T C 1.121 175.738 174.700 -0.138 0.000 1.038 331 T CA 1.745 63.742 62.100 -0.173 0.000 1.144 331 T CB -0.425 68.347 68.868 -0.160 0.000 0.866 331 T HN 0.413 nan 8.240 nan 0.000 0.434 332 D N 0.925 121.273 120.400 -0.087 0.000 2.178 332 D HA -0.066 4.573 4.640 -0.002 0.000 0.201 332 D C 2.317 178.585 176.300 -0.053 0.000 0.980 332 D CA 0.707 54.673 54.000 -0.057 0.000 0.842 332 D CB -0.185 40.596 40.800 -0.032 0.000 0.948 332 D HN 0.305 nan 8.370 nan 0.000 0.472 333 E N 0.179 120.349 120.200 -0.050 0.000 2.051 333 E HA -0.100 4.249 4.350 -0.002 0.000 0.192 333 E C 2.361 178.936 176.600 -0.043 0.000 0.991 333 E CA 0.538 56.926 56.400 -0.019 0.000 0.799 333 E CB -0.111 29.611 29.700 0.037 0.000 0.748 333 E HN 0.394 nan 8.360 nan 0.000 0.449 334 I N -0.527 119.962 120.570 -0.135 0.000 2.439 334 I HA -0.111 4.058 4.170 -0.002 0.000 0.251 334 I C 1.800 177.853 176.117 -0.107 0.000 1.139 334 I CA 0.949 62.154 61.300 -0.159 0.000 1.438 334 I CB -0.120 37.692 38.000 -0.313 0.000 1.085 334 I HN 0.255 nan 8.210 nan 0.000 0.427 335 G N 0.725 109.462 108.800 -0.106 0.000 2.195 335 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.246 335 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.246 335 G C 0.340 175.189 174.900 -0.085 0.000 0.984 335 G CA 0.087 45.143 45.100 -0.073 0.000 0.633 335 G HN 0.545 nan 8.290 nan 0.000 0.525 336 C N -1.483 117.740 119.300 -0.129 0.000 2.848 336 C HA 0.911 5.370 4.460 -0.002 0.000 0.317 336 C C -2.448 172.384 174.990 -0.264 0.000 1.260 336 C CA -2.449 56.474 59.018 -0.159 0.000 1.656 336 C CB 1.558 29.222 27.740 -0.126 0.000 2.174 336 C HN 0.167 nan 8.230 nan 0.000 0.479 337 P HA 0.378 nan 4.420 nan 0.000 0.267 337 P C -0.805 176.160 177.300 -0.558 0.000 1.200 337 P CA 0.517 63.218 63.100 -0.665 0.000 0.772 337 P CB 0.177 31.109 31.700 -1.279 0.000 0.855 338 I N 2.247 122.503 120.570 -0.524 0.000 2.569 338 I HA 0.296 4.465 4.170 -0.002 0.000 0.290 338 I C -0.613 175.338 176.117 -0.277 0.000 1.088 338 I CA -0.794 60.303 61.300 -0.338 0.000 1.047 338 I CB 1.702 39.562 38.000 -0.232 0.000 1.237 338 I HN 0.081 nan 8.210 nan 0.000 0.421 339 F N 5.767 125.696 119.950 -0.035 0.000 2.368 339 F HA 0.364 4.889 4.527 -0.002 0.000 0.362 339 F C 0.519 176.297 175.800 -0.037 0.000 1.137 339 F CA -0.607 57.389 58.000 -0.007 0.000 1.161 339 F CB 0.907 39.913 39.000 0.009 0.000 1.265 339 F HN 0.367 nan 8.300 nan 0.000 0.530 340 M N 6.985 126.680 119.600 0.158 0.000 2.156 340 M HA 0.454 4.933 4.480 -0.002 0.000 0.345 340 M C -0.531 175.772 176.300 0.006 0.000 1.398 340 M CA -0.022 55.291 55.300 0.021 0.000 1.148 340 M CB 0.059 32.683 32.600 0.040 0.000 1.663 340 M HN 0.641 nan 8.290 nan 0.000 0.464 341 I N 0.591 121.084 120.570 -0.127 0.000 3.294 341 I HA 0.526 4.695 4.170 -0.002 0.000 0.311 341 I C -0.666 175.324 176.117 -0.211 0.000 1.111 341 I CA -0.924 60.331 61.300 -0.076 0.000 0.976 341 I CB 1.513 39.516 38.000 0.005 0.000 1.260 341 I HN 0.744 nan 8.210 nan 0.000 0.474 342 H N 0.221 119.224 119.070 -0.112 0.000 2.748 342 H HA -0.135 4.419 4.556 -0.002 0.000 0.322 342 H C -1.118 174.104 175.328 -0.177 0.000 1.208 342 H CA 0.234 56.198 56.048 -0.140 0.000 1.151 342 H CB -2.011 27.681 29.762 -0.116 0.000 1.505 342 H HN 0.457 nan 8.280 nan 0.000 0.429 343 F N 0.639 120.610 119.950 0.036 0.000 2.444 343 F HA 0.274 4.799 4.527 -0.003 0.000 0.331 343 F C -1.264 174.437 175.800 -0.166 0.000 1.167 343 F CA -1.831 56.079 58.000 -0.149 0.000 1.262 343 F CB 0.221 39.111 39.000 -0.184 0.000 1.196 343 F HN 0.014 nan 8.300 nan 0.000 0.583 344 P HA 0.111 nan 4.420 nan 0.000 0.272 344 P C 0.048 177.319 177.300 -0.048 0.000 1.230 344 P CA 0.054 63.128 63.100 -0.044 0.000 0.788 344 P CB 0.773 32.430 31.700 -0.070 0.000 0.949 345 S N 1.193 116.870 115.700 -0.039 0.000 2.383 345 S HA -0.162 4.307 4.470 -0.002 0.000 0.227 345 S C 1.534 176.087 174.600 -0.078 0.000 1.026 345 S CA 1.358 59.519 58.200 -0.065 0.000 0.981 345 S CB -0.569 62.599 63.200 -0.054 0.000 0.818 345 S HN 0.600 nan 8.310 nan 0.000 0.472 346 K N 0.909 121.274 120.400 -0.058 0.000 2.211 346 K HA 0.067 4.386 4.320 -0.002 0.000 0.203 346 K C 1.963 178.512 176.600 -0.085 0.000 1.050 346 K CA 1.136 57.389 56.287 -0.058 0.000 0.945 346 K CB -0.224 32.259 32.500 -0.028 0.000 0.732 346 K HN 0.291 nan 8.250 nan 0.000 0.451 347 M N 0.185 119.716 119.600 -0.116 0.000 2.558 347 M HA 0.084 4.563 4.480 -0.002 0.000 0.255 347 M C -0.108 176.075 176.300 -0.196 0.000 1.113 347 M CA 0.667 55.871 55.300 -0.159 0.000 1.097 347 M CB 0.505 32.972 32.600 -0.223 0.000 1.426 347 M HN 0.006 nan 8.290 nan 0.000 0.488 348 K N -0.534 119.753 120.400 -0.188 0.000 2.261 348 K HA 0.594 4.913 4.320 -0.002 0.000 0.242 348 K C -0.577 175.878 176.600 -0.243 0.000 1.083 348 K CA -0.453 55.696 56.287 -0.231 0.000 0.880 348 K CB 0.780 33.141 32.500 -0.232 0.000 1.353 348 K HN 0.017 nan 8.250 nan 0.000 0.486 349 A N 0.420 123.021 122.820 -0.364 0.000 2.387 349 A HA 0.142 4.461 4.320 -0.002 0.000 0.251 349 A C 1.080 178.362 177.584 -0.504 0.000 1.113 349 A CA 0.331 52.070 52.037 -0.496 0.000 0.794 349 A CB -0.426 17.968 19.000 -1.011 0.000 1.069 349 A HN 0.717 nan 8.150 nan 0.000 0.506 350 F N -1.030 118.614 119.950 -0.511 0.000 2.367 350 F HA -0.055 4.471 4.527 -0.002 0.000 0.298 350 F C 1.528 177.127 175.800 -0.335 0.000 1.094 350 F CA 1.144 58.926 58.000 -0.364 0.000 1.409 350 F CB -0.696 38.114 39.000 -0.318 0.000 1.064 350 F HN 0.574 nan 8.300 nan 0.000 0.528 351 Y N -0.051 119.494 120.300 -1.258 0.000 2.546 351 Y HA 0.363 4.912 4.550 -0.001 0.000 0.287 351 Y C 0.728 176.379 175.900 -0.414 0.000 1.158 351 Y CA -1.321 56.186 58.100 -0.988 0.000 1.307 351 Y CB -1.399 36.456 38.460 -1.007 0.000 1.036 351 Y HN -0.001 nan 8.280 nan 0.000 0.532 352 M N 2.608 121.994 119.600 -0.358 0.000 2.184 352 M HA 0.144 4.623 4.480 -0.002 0.000 0.351 352 M C 0.576 176.820 176.300 -0.094 0.000 1.395 352 M CA -0.097 55.127 55.300 -0.126 0.000 1.117 352 M CB 0.682 33.168 32.600 -0.189 0.000 1.708 352 M HN 0.401 nan 8.290 nan 0.000 0.468 353 S N 2.198 117.876 115.700 -0.037 0.000 2.584 353 S HA 0.461 4.930 4.470 -0.002 0.000 0.270 353 S C 0.144 174.711 174.600 -0.055 0.000 1.346 353 S CA -0.684 57.498 58.200 -0.030 0.000 1.018 353 S CB 0.786 64.004 63.200 0.029 0.000 0.899 353 S HN 0.685 nan 8.310 nan 0.000 0.542 354 K N 1.060 121.428 120.400 -0.053 0.000 2.090 354 K HA 0.602 4.920 4.320 -0.002 0.000 0.250 354 K C -0.245 176.307 176.600 -0.079 0.000 1.004 354 K CA -0.590 55.656 56.287 -0.068 0.000 0.919 354 K CB 0.315 32.782 32.500 -0.055 0.000 1.045 354 K HN 0.736 nan 8.250 nan 0.000 0.471 355 V N 3.877 123.719 119.914 -0.118 0.000 2.455 355 V HA 0.214 4.333 4.120 -0.002 0.000 0.273 355 V C -1.999 174.068 176.094 -0.045 0.000 1.045 355 V CA -1.565 60.647 62.300 -0.147 0.000 0.976 355 V CB 0.926 32.533 31.823 -0.360 0.000 0.993 355 V HN 0.844 nan 8.190 nan 0.000 0.475 356 P HA 0.212 nan 4.420 nan 0.000 0.266 356 P C 0.906 178.226 177.300 0.033 0.000 1.215 356 P CA 1.205 64.314 63.100 0.016 0.000 0.763 356 P CB 0.826 32.550 31.700 0.040 0.000 0.806 357 G N 2.931 111.720 108.800 -0.018 0.000 2.424 357 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.207 357 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.207 357 G C -0.022 174.698 174.900 -0.301 0.000 1.061 357 G CA -0.429 44.603 45.100 -0.112 0.000 0.657 357 G HN 0.697 nan 8.290 nan 0.000 0.508 358 H N 1.408 120.429 119.070 -0.082 0.000 2.736 358 H HA 0.340 4.895 4.556 -0.002 0.000 0.271 358 H C -2.113 173.160 175.328 -0.092 0.000 1.184 358 H CA -1.116 54.879 56.048 -0.088 0.000 1.378 358 H CB 2.198 31.889 29.762 -0.119 0.000 1.428 358 H HN 0.180 nan 8.280 nan 0.000 0.500 359 P HA -0.127 nan 4.420 nan 0.000 0.226 359 P C 1.367 178.659 177.300 -0.014 0.000 1.153 359 P CA 0.879 63.965 63.100 -0.023 0.000 0.777 359 P CB 0.359 32.037 31.700 -0.036 0.000 0.794 360 D N -0.851 119.557 120.400 0.012 0.000 2.277 360 D HA -0.057 4.582 4.640 -0.002 0.000 0.208 360 D C 0.751 177.062 176.300 0.018 0.000 0.962 360 D CA 0.462 54.475 54.000 0.022 0.000 0.865 360 D CB -0.235 40.595 40.800 0.050 0.000 0.939 360 D HN 0.183 nan 8.370 nan 0.000 0.510 361 L N 0.763 121.984 121.223 -0.004 0.000 2.469 361 L HA 0.345 4.684 4.340 -0.002 0.000 0.253 361 L C 0.611 177.431 176.870 -0.084 0.000 1.143 361 L CA -0.526 54.282 54.840 -0.054 0.000 0.804 361 L CB 1.582 43.540 42.059 -0.168 0.000 1.214 361 L HN 0.012 nan 8.230 nan 0.000 0.476 362 T N -3.356 111.153 114.554 -0.075 0.000 2.906 362 T HA 0.325 4.674 4.350 -0.002 0.000 0.295 362 T C -0.520 174.115 174.700 -0.108 0.000 1.061 362 T CA -0.945 61.108 62.100 -0.078 0.000 1.000 362 T CB 1.557 70.402 68.868 -0.039 0.000 1.103 362 T HN 0.473 nan 8.240 nan 0.000 0.486 363 E N 2.065 122.140 120.200 -0.209 0.000 1.852 363 E HA 0.327 4.676 4.350 -0.002 0.000 0.276 363 E C -0.127 176.338 176.600 -0.226 0.000 1.163 363 E CA -0.431 55.644 56.400 -0.542 0.000 1.117 363 E CB -0.081 29.329 29.700 -0.484 0.000 1.124 363 E HN 0.676 nan 8.360 nan 0.000 0.458 364 S N 0.250 115.935 115.700 -0.024 0.000 2.513 364 S HA 0.610 5.079 4.470 -0.002 0.000 0.299 364 S C -0.544 174.316 174.600 0.433 0.000 1.087 364 S CA -0.937 57.416 58.200 0.256 0.000 1.012 364 S CB 2.362 65.727 63.200 0.276 0.000 1.044 364 S HN 0.150 nan 8.310 nan 0.000 0.485 365 V N 1.336 121.492 119.914 0.403 0.000 2.577 365 V HA 0.599 4.718 4.120 -0.002 0.000 0.303 365 V C -2.031 174.244 176.094 0.303 0.000 1.042 365 V CA -0.536 61.960 62.300 0.327 0.000 0.872 365 V CB 1.977 33.854 31.823 0.090 0.000 0.998 365 V HN 1.003 nan 8.190 nan 0.000 0.423 366 D N 5.507 126.124 120.400 0.362 0.000 2.471 366 D HA 0.386 5.025 4.640 -0.002 0.000 0.245 366 D C -0.635 175.812 176.300 0.244 0.000 1.116 366 D CA -0.081 54.083 54.000 0.273 0.000 0.853 366 D CB 1.817 42.793 40.800 0.293 0.000 1.123 366 D HN 0.495 nan 8.370 nan 0.000 0.540 367 L N 3.924 125.270 121.223 0.205 0.000 2.325 367 L HA 0.346 4.685 4.340 -0.002 0.000 0.284 367 L C -1.222 175.586 176.870 -0.103 0.000 1.089 367 L CA 0.003 54.906 54.840 0.105 0.000 0.836 367 L CB -0.030 42.104 42.059 0.126 0.000 1.184 367 L HN 0.305 nan 8.230 nan 0.000 0.444 368 L N 6.230 127.340 121.223 -0.189 0.000 2.309 368 L HA 0.553 4.892 4.340 -0.002 0.000 0.282 368 L C -0.243 176.396 176.870 -0.385 0.000 1.036 368 L CA -0.482 54.214 54.840 -0.239 0.000 0.806 368 L CB 1.480 43.434 42.059 -0.174 0.000 1.220 368 L HN 0.512 nan 8.230 nan 0.000 0.429 369 M N 3.756 123.101 119.600 -0.424 0.000 2.142 369 M HA 0.368 4.847 4.480 -0.002 0.000 0.299 369 M C -2.570 173.514 176.300 -0.360 0.000 0.960 369 M CA -2.384 52.583 55.300 -0.555 0.000 0.920 369 M CB 1.937 33.931 32.600 -1.010 0.000 1.541 369 M HN 0.101 nan 8.290 nan 0.000 0.429 370 P HA 0.197 nan 4.420 nan 0.000 0.256 370 P C 0.845 178.225 177.300 0.134 0.000 1.189 370 P CA 1.089 64.165 63.100 -0.041 0.000 0.808 370 P CB 0.276 31.962 31.700 -0.024 0.000 0.793 371 G N 2.073 110.933 108.800 0.100 0.000 2.624 371 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.190 371 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.190 371 G C 0.387 175.394 174.900 0.178 0.000 1.008 371 G CA 0.184 45.410 45.100 0.211 0.000 0.731 371 G HN 0.491 nan 8.290 nan 0.000 0.478 372 V N -2.807 117.140 119.914 0.055 0.000 3.309 372 V HA 0.681 4.800 4.120 -0.002 0.000 0.268 372 V C 1.584 177.622 176.094 -0.094 0.000 1.631 372 V CA 1.348 63.643 62.300 -0.008 0.000 1.018 372 V CB 0.105 31.934 31.823 0.010 0.000 0.841 372 V HN 2.227 nan 8.190 nan 0.000 0.418 373 G N 1.359 110.070 108.800 -0.148 0.000 2.481 373 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.230 373 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.230 373 G C -0.205 174.586 174.900 -0.181 0.000 1.210 373 G CA 0.238 45.252 45.100 -0.142 0.000 0.936 373 G HN 0.876 nan 8.290 nan 0.000 0.583 374 E N 0.889 121.013 120.200 -0.127 0.000 2.417 374 E HA 0.310 4.658 4.350 -0.002 0.000 0.261 374 E C 1.549 178.067 176.600 -0.136 0.000 1.000 374 E CA 0.510 56.844 56.400 -0.111 0.000 0.919 374 E CB 0.057 29.720 29.700 -0.062 0.000 0.955 374 E HN 0.859 nan 8.360 nan 0.000 0.455 375 I N 1.366 121.846 120.570 -0.150 0.000 4.456 375 I HA 0.262 4.431 4.170 -0.002 0.000 0.329 375 I C -0.614 175.484 176.117 -0.032 0.000 1.313 375 I CA -0.389 60.835 61.300 -0.127 0.000 1.205 375 I CB 0.969 38.834 38.000 -0.226 0.000 1.179 375 I HN 0.129 nan 8.210 nan 0.000 0.419 376 V N 1.297 121.216 119.914 0.008 0.000 2.971 376 V HA 0.842 4.961 4.120 -0.002 0.000 0.309 376 V C -0.259 175.914 176.094 0.132 0.000 1.130 376 V CA -0.423 61.940 62.300 0.105 0.000 0.964 376 V CB 1.795 33.687 31.823 0.115 0.000 1.029 376 V HN 0.299 nan 8.190 nan 0.000 0.427 377 G N 0.876 109.789 108.800 0.189 0.000 2.719 377 G HA2 0.795 4.753 3.960 -0.002 0.000 0.298 377 G HA3 0.795 4.753 3.960 -0.002 0.000 0.298 377 G C -0.549 174.502 174.900 0.252 0.000 1.433 377 G CA 0.042 45.252 45.100 0.182 0.000 1.034 377 G HN 1.214 nan 8.290 nan 0.000 0.517 378 G N -0.475 108.474 108.800 0.249 0.000 2.663 378 G HA2 0.932 4.891 3.960 -0.002 0.000 0.299 378 G HA3 0.932 4.891 3.960 -0.002 0.000 0.299 378 G C -0.725 174.337 174.900 0.269 0.000 1.372 378 G CA 0.294 45.566 45.100 0.286 0.000 0.781 378 G HN 1.866 nan 8.290 nan 0.000 0.491 379 S N -1.230 114.635 115.700 0.275 0.000 2.611 379 S HA 0.644 5.112 4.470 -0.002 0.000 0.268 379 S C -0.999 173.742 174.600 0.235 0.000 1.156 379 S CA -0.826 57.535 58.200 0.268 0.000 0.817 379 S CB 1.540 64.871 63.200 0.219 0.000 1.122 379 S HN 0.611 nan 8.310 nan 0.000 0.466 380 M N 2.355 122.075 119.600 0.199 0.000 2.249 380 M HA 0.511 4.990 4.480 -0.002 0.000 0.351 380 M C -0.011 176.311 176.300 0.036 0.000 1.180 380 M CA -0.228 55.134 55.300 0.104 0.000 1.127 380 M CB 0.829 33.490 32.600 0.101 0.000 1.546 380 M HN 0.659 nan 8.290 nan 0.000 0.461 381 R N 2.338 122.785 120.500 -0.089 0.000 2.486 381 R HA 0.583 4.922 4.340 -0.002 0.000 0.286 381 R C -0.236 176.002 176.300 -0.103 0.000 0.999 381 R CA -0.869 55.166 56.100 -0.108 0.000 0.993 381 R CB 0.456 30.623 30.300 -0.222 0.000 1.084 381 R HN 0.692 nan 8.270 nan 0.000 0.487 382 I N 3.213 123.762 120.570 -0.035 0.000 2.683 382 I HA -0.069 4.100 4.170 -0.002 0.000 0.286 382 I C 0.938 177.087 176.117 0.054 0.000 1.175 382 I CA 0.610 61.909 61.300 -0.001 0.000 1.429 382 I CB 0.328 38.292 38.000 -0.059 0.000 1.371 382 I HN 0.687 nan 8.210 nan 0.000 0.569 383 W N 6.631 127.845 121.300 -0.144 0.000 2.190 383 W HA 0.295 4.954 4.660 -0.002 0.000 0.337 383 W C -0.719 175.780 176.519 -0.034 0.000 0.911 383 W CA -0.522 56.763 57.345 -0.101 0.000 1.925 383 W CB -0.447 28.930 29.460 -0.138 0.000 1.134 383 W HN 0.451 nan 8.180 nan 0.000 0.536 384 N N 1.802 120.316 118.700 -0.309 0.000 2.476 384 N HA 0.004 4.743 4.740 -0.002 0.000 0.257 384 N C 0.406 175.868 175.510 -0.081 0.000 0.970 384 N CA -0.406 52.467 53.050 -0.294 0.000 0.938 384 N CB 1.027 39.288 38.487 -0.377 0.000 1.144 384 N HN 0.011 nan 8.380 nan 0.000 0.500 385 Y N 4.578 124.806 120.300 -0.120 0.000 2.062 385 Y HA -0.321 4.228 4.550 -0.001 0.000 0.276 385 Y C 1.035 176.913 175.900 -0.038 0.000 1.189 385 Y CA 2.344 60.406 58.100 -0.063 0.000 1.130 385 Y CB 0.069 38.482 38.460 -0.078 0.000 0.959 385 Y HN 0.610 nan 8.280 nan 0.000 0.499 386 D N -0.455 119.962 120.400 0.028 0.000 2.178 386 D HA -0.147 4.492 4.640 -0.002 0.000 0.202 386 D C 2.096 178.343 176.300 -0.088 0.000 0.974 386 D CA 1.447 55.422 54.000 -0.042 0.000 0.841 386 D CB -0.266 40.548 40.800 0.024 0.000 0.953 386 D HN 0.588 nan 8.370 nan 0.000 0.478 387 E N -0.136 120.008 120.200 -0.093 0.000 2.072 387 E HA -0.157 4.192 4.350 -0.002 0.000 0.191 387 E C 1.918 178.473 176.600 -0.074 0.000 0.985 387 E CA 0.459 56.805 56.400 -0.090 0.000 0.801 387 E CB 0.005 29.633 29.700 -0.120 0.000 0.750 387 E HN 0.139 nan 8.360 nan 0.000 0.452 388 L N 0.564 121.739 121.223 -0.081 0.000 2.027 388 L HA -0.166 4.173 4.340 -0.002 0.000 0.206 388 L C 2.225 179.126 176.870 0.051 0.000 1.074 388 L CA 1.497 56.321 54.840 -0.027 0.000 0.745 388 L CB -0.332 41.727 42.059 -0.001 0.000 0.898 388 L HN 0.195 nan 8.230 nan 0.000 0.433 389 M N -0.467 119.112 119.600 -0.036 0.000 2.149 389 M HA -0.104 4.375 4.480 -0.002 0.000 0.261 389 M C 2.296 178.635 176.300 0.065 0.000 1.064 389 M CA 1.600 56.915 55.300 0.026 0.000 1.102 389 M CB -2.305 30.176 32.600 -0.198 0.000 1.369 389 M HN 0.406 nan 8.290 nan 0.000 0.408 390 G N -0.123 108.677 108.800 0.001 0.000 2.421 390 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.216 390 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.216 390 G C 1.695 176.604 174.900 0.016 0.000 1.171 390 G CA 1.314 46.415 45.100 0.002 0.000 0.775 390 G HN 0.551 nan 8.290 nan 0.000 0.543 391 A N 0.048 122.874 122.820 0.010 0.000 1.917 391 A HA -0.075 4.244 4.320 -0.002 0.000 0.219 391 A C 2.236 179.814 177.584 -0.011 0.000 1.182 391 A CA 1.758 53.804 52.037 0.015 0.000 0.633 391 A CB -0.660 18.364 19.000 0.040 0.000 0.819 391 A HN 0.407 nan 8.150 nan 0.000 0.448 392 Y N -0.110 120.193 120.300 0.005 0.000 2.163 392 Y HA -0.183 4.366 4.550 -0.002 0.000 0.288 392 Y C 2.467 178.299 175.900 -0.113 0.000 1.136 392 Y CA 1.913 59.932 58.100 -0.134 0.000 1.147 392 Y CB -0.376 38.016 38.460 -0.114 0.000 0.987 392 Y HN 0.398 nan 8.280 nan 0.000 0.509 393 K N 0.209 120.666 120.400 0.096 0.000 2.009 393 K HA -0.218 4.101 4.320 -0.002 0.000 0.210 393 K C 2.305 178.908 176.600 0.004 0.000 1.049 393 K CA 1.544 57.849 56.287 0.031 0.000 0.929 393 K CB -0.445 32.065 32.500 0.016 0.000 0.714 393 K HN 0.216 nan 8.250 nan 0.000 0.440 394 A N 1.570 124.389 122.820 -0.001 0.000 1.908 394 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 394 A C 1.634 179.204 177.584 -0.024 0.000 1.181 394 A CA 1.881 53.910 52.037 -0.013 0.000 0.627 394 A CB -0.626 18.366 19.000 -0.014 0.000 0.818 394 A HN 0.527 nan 8.150 nan 0.000 0.445 395 N N -0.560 118.116 118.700 -0.040 0.000 2.383 395 N HA 0.134 4.873 4.740 -0.002 0.000 0.192 395 N C 0.858 176.327 175.510 -0.069 0.000 1.141 395 N CA 0.757 53.770 53.050 -0.062 0.000 0.851 395 N CB 0.206 38.637 38.487 -0.093 0.000 0.976 395 N HN 0.641 nan 8.380 nan 0.000 0.465 396 G N 0.640 109.413 108.800 -0.045 0.000 2.272 396 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.280 396 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.280 396 G C -0.013 174.862 174.900 -0.041 0.000 1.067 396 G CA 0.621 45.700 45.100 -0.035 0.000 0.902 396 G HN 0.407 nan 8.290 nan 0.000 0.500 397 L N -0.545 120.658 121.223 -0.033 0.000 2.331 397 L HA 0.897 5.235 4.340 -0.002 0.000 0.275 397 L C 0.464 177.336 176.870 0.002 0.000 1.022 397 L CA -0.716 54.115 54.840 -0.014 0.000 0.812 397 L CB 1.332 43.352 42.059 -0.064 0.000 1.257 397 L HN 0.388 nan 8.230 nan 0.000 0.435 398 N N 2.931 121.614 118.700 -0.028 0.000 2.442 398 N HA 0.367 5.106 4.740 -0.002 0.000 0.265 398 N C -1.527 173.853 175.510 -0.216 0.000 1.138 398 N CA -2.007 50.986 53.050 -0.095 0.000 0.956 398 N CB 1.557 40.000 38.487 -0.072 0.000 1.067 398 N HN 0.546 nan 8.380 nan 0.000 0.474 399 P HA 0.071 nan 4.420 nan 0.000 0.235 399 P C 0.131 177.270 177.300 -0.268 0.000 1.177 399 P CA 0.396 63.115 63.100 -0.634 0.000 0.785 399 P CB 0.613 31.915 31.700 -0.664 0.000 0.885 400 D N 1.246 121.548 120.400 -0.163 0.000 2.116 400 D HA -0.134 4.505 4.640 -0.002 0.000 0.193 400 D C -0.678 175.610 176.300 -0.021 0.000 0.998 400 D CA 1.693 55.653 54.000 -0.067 0.000 0.836 400 D CB -1.955 38.813 40.800 -0.054 0.000 0.951 400 D HN 0.312 nan 8.370 nan 0.000 0.449 401 P HA -0.055 nan 4.420 nan 0.000 0.229 401 P C 0.261 177.344 177.300 -0.362 0.000 1.160 401 P CA 0.796 63.778 63.100 -0.198 0.000 0.777 401 P CB -0.101 31.335 31.700 -0.439 0.000 0.814 402 Y N -1.371 118.768 120.300 -0.269 0.000 2.746 402 Y HA 0.133 4.682 4.550 -0.002 0.000 0.312 402 Y C 1.753 177.253 175.900 -0.667 0.000 1.117 402 Y CA -1.174 56.483 58.100 -0.739 0.000 1.324 402 Y CB -1.592 36.531 38.460 -0.562 0.000 1.173 402 Y HN 0.043 nan 8.280 nan 0.000 0.529 403 Y N -1.289 118.883 120.300 -0.212 0.000 2.139 403 Y HA -0.353 4.196 4.550 -0.002 0.000 0.282 403 Y C 1.960 177.895 175.900 0.059 0.000 1.179 403 Y CA 1.458 59.545 58.100 -0.021 0.000 1.161 403 Y CB -1.274 37.234 38.460 0.081 0.000 0.970 403 Y HN 0.367 nan 8.280 nan 0.000 0.511 404 W N -0.822 120.165 121.300 -0.522 0.000 2.425 404 W HA -0.161 4.498 4.660 -0.002 0.000 0.277 404 W C 1.777 178.330 176.519 0.057 0.000 1.231 404 W CA 0.870 58.094 57.345 -0.201 0.000 1.248 404 W CB -1.545 27.697 29.460 -0.364 0.000 1.117 404 W HN 0.264 nan 8.180 nan 0.000 0.568 405 Y N 2.464 122.463 120.300 -0.501 0.000 2.301 405 Y HA -0.030 4.519 4.550 -0.002 0.000 0.295 405 Y C 2.789 178.650 175.900 -0.064 0.000 1.119 405 Y CA 2.633 60.551 58.100 -0.303 0.000 1.162 405 Y CB -0.608 37.393 38.460 -0.765 0.000 1.046 405 Y HN -0.233 nan 8.280 nan 0.000 0.538 406 T N 0.498 115.079 114.554 0.045 0.000 2.821 406 T HA -0.185 4.164 4.350 -0.002 0.000 0.267 406 T C 1.621 176.415 174.700 0.158 0.000 1.046 406 T CA 1.749 63.916 62.100 0.112 0.000 1.139 406 T CB -0.161 68.785 68.868 0.130 0.000 0.871 406 T HN 0.439 nan 8.240 nan 0.000 0.454 407 Q N 0.363 120.260 119.800 0.162 0.000 2.364 407 Q HA -0.061 4.278 4.340 -0.002 0.000 0.207 407 Q C 2.398 178.460 176.000 0.103 0.000 0.970 407 Q CA 0.662 56.549 55.803 0.140 0.000 0.888 407 Q CB -0.002 28.904 28.738 0.280 0.000 0.951 407 Q HN 0.419 nan 8.270 nan 0.000 0.469 408 Q N 0.198 120.049 119.800 0.086 0.000 2.297 408 Q HA -0.147 4.192 4.340 -0.002 0.000 0.208 408 Q C 1.697 177.734 176.000 0.062 0.000 0.981 408 Q CA 1.175 57.011 55.803 0.056 0.000 0.876 408 Q CB -0.002 28.705 28.738 -0.051 0.000 0.921 408 Q HN 0.220 nan 8.270 nan 0.000 0.446 409 R N 0.739 121.284 120.500 0.074 0.000 2.062 409 R HA -0.034 4.304 4.340 -0.002 0.000 0.226 409 R C 2.599 178.913 176.300 0.024 0.000 1.125 409 R CA 2.069 58.241 56.100 0.121 0.000 0.966 409 R CB -1.012 29.409 30.300 0.202 0.000 0.861 409 R HN 0.293 nan 8.270 nan 0.000 0.433 410 K N 0.261 120.577 120.400 -0.140 0.000 2.032 410 K HA -0.100 4.219 4.320 -0.002 0.000 0.209 410 K C 0.406 176.735 176.600 -0.451 0.000 1.048 410 K CA 1.691 57.657 56.287 -0.535 0.000 0.927 410 K CB -0.899 31.002 32.500 -1.000 0.000 0.712 410 K HN 0.270 nan 8.250 nan 0.000 0.441 411 Y N 0.477 120.788 120.300 0.019 0.000 2.931 411 Y HA 0.476 5.025 4.550 -0.002 0.000 0.330 411 Y C 1.147 177.079 175.900 0.053 0.000 1.115 411 Y CA -1.198 56.920 58.100 0.031 0.000 1.283 411 Y CB 0.249 38.731 38.460 0.036 0.000 1.215 411 Y HN 0.446 nan 8.280 nan 0.000 0.534 412 G N 1.373 110.281 108.800 0.178 0.000 2.353 412 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.294 412 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.294 412 G C 0.251 175.235 174.900 0.140 0.000 1.077 412 G CA 0.294 45.491 45.100 0.161 0.000 1.098 412 G HN 0.604 nan 8.290 nan 0.000 0.511 413 S N -1.161 114.644 115.700 0.175 0.000 2.589 413 S HA 0.699 5.168 4.470 -0.002 0.000 0.265 413 S C 0.950 175.664 174.600 0.189 0.000 1.342 413 S CA 0.654 58.992 58.200 0.229 0.000 1.005 413 S CB 0.559 63.983 63.200 0.373 0.000 0.909 413 S HN 2.018 nan 8.310 nan 0.000 0.555 414 C N 2.059 121.346 119.300 -0.021 0.000 3.239 414 C HA 0.789 5.248 4.460 -0.002 0.000 0.317 414 C C -3.112 171.253 174.990 -1.042 0.000 1.310 414 C CA -2.134 56.470 59.018 -0.690 0.000 1.371 414 C CB 1.062 28.033 27.740 -1.283 0.000 1.714 414 C HN 0.639 nan 8.230 nan 0.000 0.473 415 P HA 0.320 nan 4.420 nan 0.000 0.271 415 P C -0.855 176.098 177.300 -0.579 0.000 1.216 415 P CA 1.100 63.377 63.100 -1.372 0.000 0.771 415 P CB 0.346 31.450 31.700 -0.994 0.000 0.864 416 H N 0.432 119.265 119.070 -0.395 0.000 3.014 416 H HA 0.768 5.323 4.556 -0.002 0.000 0.337 416 H C -1.252 174.037 175.328 -0.066 0.000 1.320 416 H CA -1.058 54.866 56.048 -0.208 0.000 1.128 416 H CB 1.448 31.080 29.762 -0.216 0.000 1.862 416 H HN 0.610 nan 8.280 nan 0.000 0.536 417 G N -1.117 107.769 108.800 0.144 0.000 2.649 417 G HA2 0.635 4.594 3.960 -0.002 0.000 0.290 417 G HA3 0.635 4.594 3.960 -0.002 0.000 0.290 417 G C -1.112 173.905 174.900 0.196 0.000 1.426 417 G CA -0.425 44.766 45.100 0.153 0.000 0.794 417 G HN 0.976 nan 8.290 nan 0.000 0.483 418 G N -1.795 107.139 108.800 0.223 0.000 2.430 418 G HA2 0.787 4.746 3.960 -0.002 0.000 0.300 418 G HA3 0.787 4.746 3.960 -0.002 0.000 0.300 418 G C -1.618 173.471 174.900 0.314 0.000 1.330 418 G CA 0.160 45.392 45.100 0.220 0.000 0.813 418 G HN 1.828 nan 8.290 nan 0.000 0.487 419 Y N -2.592 117.801 120.300 0.155 0.000 2.689 419 Y HA 0.832 5.381 4.550 -0.002 0.000 0.333 419 Y C -0.015 175.983 175.900 0.164 0.000 1.208 419 Y CA -1.034 57.164 58.100 0.164 0.000 1.055 419 Y CB 1.178 39.748 38.460 0.183 0.000 1.304 419 Y HN 1.219 nan 8.280 nan 0.000 0.455 420 G N 0.811 109.828 108.800 0.361 0.000 2.571 420 G HA2 0.637 4.596 3.960 -0.002 0.000 0.304 420 G HA3 0.637 4.596 3.960 -0.002 0.000 0.304 420 G C -2.486 172.653 174.900 0.398 0.000 1.314 420 G CA -1.109 44.223 45.100 0.387 0.000 0.975 420 G HN 1.068 nan 8.290 nan 0.000 0.485 421 L N 1.825 123.263 121.223 0.359 0.000 2.541 421 L HA 0.665 5.004 4.340 -0.002 0.000 0.266 421 L C 0.351 177.277 176.870 0.092 0.000 0.966 421 L CA -0.759 54.191 54.840 0.184 0.000 0.871 421 L CB 1.547 43.713 42.059 0.178 0.000 1.232 421 L HN 0.744 nan 8.230 nan 0.000 0.408 422 G N 3.368 112.170 108.800 0.003 0.000 2.335 422 G HA2 0.340 4.299 3.960 -0.002 0.000 0.268 422 G HA3 0.340 4.299 3.960 -0.002 0.000 0.268 422 G C 0.731 175.643 174.900 0.020 0.000 1.228 422 G CA -0.273 44.840 45.100 0.022 0.000 0.968 422 G HN 0.540 nan 8.290 nan 0.000 0.459 423 V N 2.955 122.889 119.914 0.034 0.000 2.270 423 V HA -0.149 3.970 4.120 -0.002 0.000 0.245 423 V C 2.767 178.892 176.094 0.052 0.000 1.043 423 V CA 2.146 64.441 62.300 -0.007 0.000 1.014 423 V CB -0.339 31.468 31.823 -0.028 0.000 0.645 423 V HN 0.847 nan 8.190 nan 0.000 0.447 424 E N 1.162 121.399 120.200 0.063 0.000 2.160 424 E HA -0.307 4.042 4.350 -0.002 0.000 0.195 424 E C 2.218 178.851 176.600 0.055 0.000 0.991 424 E CA 1.522 57.959 56.400 0.062 0.000 0.810 424 E CB -0.508 29.230 29.700 0.064 0.000 0.742 424 E HN 0.578 nan 8.360 nan 0.000 0.466 425 R N 0.805 121.322 120.500 0.028 0.000 2.075 425 R HA -0.034 4.305 4.340 -0.002 0.000 0.232 425 R C 2.677 179.036 176.300 0.099 0.000 1.126 425 R CA 0.914 57.026 56.100 0.019 0.000 0.963 425 R CB -0.257 30.012 30.300 -0.050 0.000 0.858 425 R HN 0.261 nan 8.270 nan 0.000 0.435 426 L N 0.540 121.832 121.223 0.116 0.000 2.017 426 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 426 L C 2.168 179.223 176.870 0.308 0.000 1.073 426 L CA 1.273 56.253 54.840 0.232 0.000 0.745 426 L CB -0.199 41.996 42.059 0.227 0.000 0.894 426 L HN 0.037 nan 8.230 nan 0.000 0.432 427 V N -0.087 119.950 119.914 0.206 0.000 2.287 427 V HA -0.409 3.710 4.120 -0.002 0.000 0.248 427 V C 2.492 178.656 176.094 0.117 0.000 1.053 427 V CA 2.400 64.792 62.300 0.154 0.000 1.027 427 V CB -0.582 31.305 31.823 0.106 0.000 0.646 427 V HN 0.580 nan 8.190 nan 0.000 0.447 428 M N -1.019 118.652 119.600 0.117 0.000 2.073 428 M HA -0.277 4.202 4.480 -0.002 0.000 0.258 428 M C 2.091 178.465 176.300 0.124 0.000 1.070 428 M CA 2.822 58.179 55.300 0.095 0.000 1.103 428 M CB -0.411 32.234 32.600 0.076 0.000 1.321 428 M HN 0.584 nan 8.290 nan 0.000 0.405 429 W N 1.215 122.512 121.300 -0.005 0.000 2.317 429 W HA -0.293 4.366 4.660 -0.002 0.000 0.318 429 W C 1.911 178.430 176.519 0.001 0.000 1.227 429 W CA 2.006 59.345 57.345 -0.010 0.000 1.269 429 W CB -0.862 28.586 29.460 -0.020 0.000 1.155 429 W HN 0.340 nan 8.180 nan 0.000 0.484 430 L N 0.747 121.836 121.223 -0.224 0.000 2.056 430 L HA -0.051 4.288 4.340 -0.002 0.000 0.207 430 L C 2.172 178.834 176.870 -0.347 0.000 1.078 430 L CA 1.951 56.458 54.840 -0.555 0.000 0.749 430 L CB -0.988 40.962 42.059 -0.181 0.000 0.901 430 L HN 0.124 nan 8.230 nan 0.000 0.433 431 L N -0.386 120.746 121.223 -0.152 0.000 2.599 431 L HA 0.240 4.579 4.340 -0.002 0.000 0.230 431 L C 1.226 178.057 176.870 -0.066 0.000 1.141 431 L CA 0.450 55.236 54.840 -0.090 0.000 0.877 431 L CB -0.956 41.082 42.059 -0.034 0.000 1.009 431 L HN 0.525 nan 8.230 nan 0.000 0.447 432 G N 1.240 109.978 108.800 -0.103 0.000 2.272 432 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.280 432 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.280 432 G C -0.090 174.816 174.900 0.011 0.000 1.067 432 G CA 0.087 45.150 45.100 -0.062 0.000 0.902 432 G HN 0.365 nan 8.290 nan 0.000 0.500 433 E N 0.181 120.403 120.200 0.036 0.000 2.231 433 E HA 0.463 4.811 4.350 -0.002 0.000 0.277 433 E C 1.457 178.098 176.600 0.067 0.000 0.999 433 E CA -0.258 56.187 56.400 0.074 0.000 0.827 433 E CB 0.708 30.457 29.700 0.082 0.000 1.101 433 E HN 0.280 nan 8.360 nan 0.000 0.393 434 D N 2.468 122.917 120.400 0.081 0.000 2.249 434 D HA -0.119 4.520 4.640 -0.002 0.000 0.205 434 D C 0.095 176.452 176.300 0.095 0.000 0.962 434 D CA 0.693 54.737 54.000 0.073 0.000 0.860 434 D CB 0.160 41.000 40.800 0.068 0.000 0.955 434 D HN 0.340 nan 8.370 nan 0.000 0.505 435 H N -0.007 119.073 119.070 0.016 0.000 2.771 435 H HA 0.228 4.783 4.556 -0.002 0.000 0.361 435 H C 0.766 176.091 175.328 -0.005 0.000 1.108 435 H CA -0.706 55.339 56.048 -0.005 0.000 1.201 435 H CB 2.403 32.154 29.762 -0.019 0.000 1.681 435 H HN -0.127 nan 8.280 nan 0.000 0.534 436 I N 4.557 125.063 120.570 -0.106 0.000 2.248 436 I HA -0.326 3.843 4.170 -0.002 0.000 0.248 436 I C 2.573 178.773 176.117 0.139 0.000 1.107 436 I CA 1.550 62.849 61.300 -0.001 0.000 1.373 436 I CB -0.085 37.844 38.000 -0.119 0.000 1.055 436 I HN 0.644 nan 8.210 nan 0.000 0.418 437 R N 0.974 121.655 120.500 0.302 0.000 2.105 437 R HA -0.229 4.110 4.340 -0.002 0.000 0.239 437 R C 1.950 178.332 176.300 0.136 0.000 1.135 437 R CA 1.681 57.900 56.100 0.198 0.000 0.967 437 R CB -0.773 29.609 30.300 0.136 0.000 0.861 437 R HN 0.312 nan 8.270 nan 0.000 0.442 438 K N 0.741 121.216 120.400 0.125 0.000 2.360 438 K HA -0.010 4.309 4.320 -0.002 0.000 0.201 438 K C 1.670 178.289 176.600 0.032 0.000 1.046 438 K CA 0.971 57.304 56.287 0.076 0.000 0.945 438 K CB 0.219 32.776 32.500 0.095 0.000 0.750 438 K HN 0.048 nan 8.250 nan 0.000 0.464 439 V N 0.423 120.363 119.914 0.044 0.000 3.354 439 V HA -0.053 4.065 4.120 -0.002 0.000 0.258 439 V C 0.928 177.029 176.094 0.012 0.000 1.159 439 V CA 0.326 62.636 62.300 0.017 0.000 1.125 439 V CB -0.169 31.675 31.823 0.036 0.000 0.774 439 V HN 0.289 nan 8.190 nan 0.000 0.464 440 C N -0.461 118.860 119.300 0.034 0.000 2.403 440 C HA 0.364 4.823 4.460 -0.002 0.000 0.361 440 C C 1.647 176.610 174.990 -0.044 0.000 1.274 440 C CA -0.366 58.667 59.018 0.026 0.000 2.433 440 C CB 1.373 29.167 27.740 0.090 0.000 2.323 440 C HN 0.446 nan 8.230 nan 0.000 0.614 441 L N 0.574 121.733 121.223 -0.107 0.000 2.056 441 L HA 0.211 4.550 4.340 -0.002 0.000 0.202 441 L C -0.196 176.409 176.870 -0.443 0.000 1.086 441 L CA 1.820 56.457 54.840 -0.338 0.000 0.758 441 L CB -0.301 41.532 42.059 -0.377 0.000 0.912 441 L HN 0.700 nan 8.230 nan 0.000 0.446 442 Y N 1.292 121.624 120.300 0.053 0.000 2.705 442 Y HA 0.448 4.997 4.550 -0.002 0.000 0.355 442 Y C -2.180 173.756 175.900 0.059 0.000 1.039 442 Y CA -3.574 54.556 58.100 0.051 0.000 1.233 442 Y CB -0.639 37.840 38.460 0.032 0.000 1.103 442 Y HN 0.187 nan 8.280 nan 0.000 0.624 443 P HA 0.279 nan 4.420 nan 0.000 0.273 443 P C -0.360 177.027 177.300 0.144 0.000 1.250 443 P CA -0.338 62.899 63.100 0.228 0.000 0.793 443 P CB 1.177 33.091 31.700 0.357 0.000 1.011 444 R N 0.938 121.554 120.500 0.194 0.000 2.476 444 R HA 0.492 4.830 4.340 -0.002 0.000 0.305 444 R C -0.532 175.917 176.300 0.249 0.000 0.965 444 R CA -0.482 55.666 56.100 0.080 0.000 0.867 444 R CB 1.214 31.579 30.300 0.109 0.000 1.176 444 R HN 0.707 nan 8.270 nan 0.000 0.447 445 Y N -1.085 119.290 120.300 0.125 0.000 2.764 445 Y HA 0.415 4.964 4.550 -0.002 0.000 0.331 445 Y C -0.528 175.446 175.900 0.123 0.000 1.280 445 Y CA -1.587 56.597 58.100 0.140 0.000 1.065 445 Y CB 0.454 38.990 38.460 0.127 0.000 1.319 445 Y HN 0.244 nan 8.280 nan 0.000 0.453 446 L N 2.834 124.250 121.223 0.322 0.000 2.667 446 L HA 0.331 4.670 4.340 -0.002 0.000 0.278 446 L C 0.870 177.829 176.870 0.147 0.000 1.217 446 L CA 2.304 57.269 54.840 0.209 0.000 0.935 446 L CB -0.867 41.313 42.059 0.202 0.000 1.193 446 L HN 1.260 nan 8.230 nan 0.000 0.493 447 E N 2.492 122.728 120.200 0.060 0.000 2.637 447 E HA -0.264 4.084 4.350 -0.002 0.000 0.265 447 E C 0.321 176.868 176.600 -0.089 0.000 1.073 447 E CA 1.230 57.638 56.400 0.013 0.000 0.778 447 E CB -2.197 27.536 29.700 0.055 0.000 1.362 447 E HN 0.782 nan 8.360 nan 0.000 0.413 448 R N -0.783 119.586 120.500 -0.218 0.000 2.695 448 R HA 0.655 4.993 4.340 -0.002 0.000 0.288 448 R C -0.318 175.820 176.300 -0.270 0.000 1.344 448 R CA 0.152 56.023 56.100 -0.381 0.000 1.005 448 R CB 0.988 30.674 30.300 -1.024 0.000 1.233 448 R HN 0.650 nan 8.270 nan 0.000 0.442 449 C N 3.659 122.864 119.300 -0.158 0.000 3.226 449 C HA 0.517 4.975 4.460 -0.002 0.000 0.258 449 C C -0.706 174.228 174.990 -0.093 0.000 1.688 449 C CA -0.026 58.926 59.018 -0.109 0.000 1.774 449 C CB -0.762 26.927 27.740 -0.085 0.000 3.167 449 C HN 0.844 nan 8.230 nan 0.000 0.509 450 E N 0.825 120.964 120.200 -0.102 0.000 2.408 450 E HA 0.396 4.745 4.350 -0.002 0.000 0.275 450 E C -2.536 173.997 176.600 -0.111 0.000 0.935 450 E CA -1.463 54.871 56.400 -0.111 0.000 0.775 450 E CB 1.869 31.509 29.700 -0.099 0.000 1.277 450 E HN 0.039 nan 8.360 nan 0.000 0.455 451 P HA 0.000 nan 4.420 nan 0.000 0.216 451 P CA 0.000 62.873 63.100 -0.378 0.000 0.800 451 P CB 0.000 31.183 31.700 -0.861 0.000 0.726