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 3bax_1_A DATA FIRST_RESID 2 DATA SEQUENCE YSPNTQQGRT SIVHLFEWRW VDIALEcERY LAPKGFGGVQ VSPPNENVAI DATA SEQUENCE YNPFRPWWER YQPVSYKLcT RSGNEDEFRN MVTRcNNVGV RIYVDAVINH DATA SEQUENCE MCGNAVSAGT SSTcGSYFNP GSRDFPAVPY SGWDFNDGKc KTGSGDIENY DATA SEQUENCE NDATQVRDcR LTGLLDLALE KDYVRSKIAE YMNHLIDIGV AGFRLDASKH DATA SEQUENCE MWPGDIKAIL DKLHNLNSNW FPAGSKPFIY QEVIDLGGEP IKSSDYFGNG DATA SEQUENCE RVTEFKYGAK LGTVIRKWNG EKMSYLKNWG EGWGFVPSDR ALVFVDSHDN DATA SEQUENCE QRGHGAGGAS ILTFWDARLY KMAVGFMLAH PYGFTRVMSS YRWPRQFQNG DATA SEQUENCE NDVNDWVGPP NNNGVIKEVT INPDTTcGND WVcEHRWRQI RNMVIFRNVV DATA SEQUENCE DGQPFTNWYD NGSNQVAFGR GNRGFIVFNN DDWSFSLTLQ TGLPAGTYcD DATA SEQUENCE VISGDKINGN cTGIKIYVSD DGKAHFSISN SAEDPFIAIH AESKL 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.989 175.900 0.148 0.000 1.272 2 Y CA 0.000 58.193 58.100 0.154 0.000 1.940 2 Y CB 0.000 38.483 38.460 0.038 0.000 1.050 3 S N 4.643 120.437 115.700 0.156 0.000 2.513 3 S HA 0.248 4.726 4.470 0.013 0.000 0.276 3 S C -1.365 172.968 174.600 -0.446 0.000 1.254 3 S CA -1.366 56.757 58.200 -0.128 0.000 1.053 3 S CB 1.082 64.249 63.200 -0.054 0.000 0.958 3 S HN 0.084 nan 8.310 nan 0.000 0.491 4 P HA -0.058 nan 4.420 nan 0.000 0.226 4 P C -0.283 176.768 177.300 -0.414 0.000 1.153 4 P CA 0.640 62.822 63.100 -1.530 0.000 0.777 4 P CB -0.227 30.307 31.700 -1.944 0.000 0.794 5 N N -0.545 118.026 118.700 -0.214 0.000 2.776 5 N HA -0.092 4.656 4.740 0.013 0.000 0.250 5 N C 0.145 175.731 175.510 0.126 0.000 1.112 5 N CA 1.412 54.475 53.050 0.022 0.000 0.733 5 N CB -2.504 36.003 38.487 0.033 0.000 1.097 5 N HN 0.414 nan 8.380 nan 0.000 0.558 6 T N -2.442 112.134 114.554 0.036 0.000 2.828 6 T HA 0.271 4.629 4.350 0.013 0.000 0.290 6 T C 0.617 175.349 174.700 0.052 0.000 1.019 6 T CA -0.497 61.653 62.100 0.083 0.000 1.031 6 T CB 1.689 70.614 68.868 0.094 0.000 1.001 6 T HN 0.077 nan 8.240 nan 0.000 0.531 7 Q N 0.823 120.642 119.800 0.032 0.000 2.392 7 Q HA 0.096 4.444 4.340 0.013 0.000 0.262 7 Q C 0.186 176.193 176.000 0.013 0.000 1.003 7 Q CA -0.338 55.469 55.803 0.008 0.000 0.888 7 Q CB 0.546 29.276 28.738 -0.012 0.000 1.260 7 Q HN 0.697 nan 8.270 nan 0.000 0.435 8 Q N 0.318 120.122 119.800 0.006 0.000 2.269 8 Q HA 0.063 4.411 4.340 0.013 0.000 0.300 8 Q C 0.547 176.546 176.000 -0.002 0.000 1.070 8 Q CA 1.661 57.466 55.803 0.003 0.000 0.957 8 Q CB -0.131 28.607 28.738 0.001 0.000 1.131 8 Q HN 0.838 nan 8.270 nan 0.000 0.377 9 G N 3.290 112.088 108.800 -0.003 0.000 2.141 9 G HA2 -0.274 3.694 3.960 0.013 0.000 0.242 9 G HA3 -0.274 3.694 3.960 0.013 0.000 0.242 9 G C -0.224 174.665 174.900 -0.019 0.000 0.982 9 G CA 0.119 45.210 45.100 -0.015 0.000 0.662 9 G HN 0.581 nan 8.290 nan 0.000 0.527 10 R N 0.439 120.941 120.500 0.003 0.000 2.337 10 R HA 0.624 4.972 4.340 0.013 0.000 0.319 10 R C 1.230 177.553 176.300 0.038 0.000 0.954 10 R CA 0.316 56.421 56.100 0.008 0.000 0.840 10 R CB 1.055 31.378 30.300 0.038 0.000 1.164 10 R HN 0.295 nan 8.270 nan 0.000 0.472 11 T N -2.104 112.432 114.554 -0.029 0.000 3.085 11 T HA 0.359 4.717 4.350 0.013 0.000 0.264 11 T C 0.250 174.721 174.700 -0.381 0.000 1.019 11 T CA -0.215 61.849 62.100 -0.059 0.000 0.910 11 T CB 0.318 69.134 68.868 -0.087 0.000 1.059 11 T HN 0.240 nan 8.240 nan 0.000 0.542 12 S N 0.246 115.759 115.700 -0.312 0.000 2.627 12 S HA 0.768 5.246 4.470 0.013 0.000 0.283 12 S C -1.077 173.436 174.600 -0.145 0.000 1.127 12 S CA -0.861 57.062 58.200 -0.462 0.000 0.863 12 S CB 1.751 64.736 63.200 -0.358 0.000 1.121 12 S HN 0.342 nan 8.310 nan 0.000 0.479 13 I N 1.204 121.695 120.570 -0.131 0.000 2.740 13 I HA 0.611 4.788 4.170 0.013 0.000 0.303 13 I C -0.974 175.195 176.117 0.087 0.000 1.044 13 I CA -0.977 60.371 61.300 0.081 0.000 1.064 13 I CB 2.077 40.119 38.000 0.070 0.000 1.249 13 I HN 0.352 nan 8.210 nan 0.000 0.433 14 V N 4.772 124.765 119.914 0.131 0.000 2.540 14 V HA 0.399 4.527 4.120 0.013 0.000 0.302 14 V C -0.938 175.174 176.094 0.030 0.000 1.035 14 V CA -0.436 61.901 62.300 0.061 0.000 0.873 14 V CB 1.599 33.395 31.823 -0.044 0.000 0.992 14 V HN 0.732 nan 8.190 nan 0.000 0.428 15 H N 6.893 125.921 119.070 -0.071 0.000 2.911 15 H HA 0.396 4.960 4.556 0.013 0.000 0.273 15 H C -0.245 175.009 175.328 -0.122 0.000 1.157 15 H CA -0.506 55.521 56.048 -0.036 0.000 1.402 15 H CB 0.384 30.152 29.762 0.011 0.000 1.463 15 H HN 0.634 nan 8.280 nan 0.000 0.475 16 L N 6.906 127.971 121.223 -0.263 0.000 2.480 16 L HA 0.076 4.424 4.340 0.013 0.000 0.243 16 L C 0.136 176.836 176.870 -0.283 0.000 1.315 16 L CA -0.582 53.799 54.840 -0.765 0.000 1.231 16 L CB -0.838 40.483 42.059 -1.229 0.000 1.444 16 L HN 0.470 nan 8.230 nan 0.000 0.409 17 F N 4.133 123.800 119.950 -0.472 0.000 2.569 17 F HA -0.075 4.460 4.527 0.013 0.000 0.395 17 F C 1.370 177.387 175.800 0.361 0.000 1.028 17 F CA 0.269 58.083 58.000 -0.311 0.000 1.158 17 F CB -0.154 38.584 39.000 -0.438 0.000 1.023 17 F HN 0.497 nan 8.300 nan 0.000 0.547 18 E N 2.464 122.708 120.200 0.073 0.000 3.496 18 E HA -0.303 4.055 4.350 0.013 0.000 0.300 18 E C -0.568 176.171 176.600 0.232 0.000 0.877 18 E CA 0.918 57.341 56.400 0.038 0.000 1.050 18 E CB -1.705 27.870 29.700 -0.210 0.000 1.532 18 E HN 0.625 nan 8.360 nan 0.000 0.447 19 W N 1.536 122.785 121.300 -0.084 0.000 2.170 19 W HA 0.220 4.891 4.660 0.019 0.000 0.336 19 W C 1.495 177.860 176.519 -0.257 0.000 1.283 19 W CA -0.060 57.117 57.345 -0.279 0.000 1.224 19 W CB 0.304 29.597 29.460 -0.279 0.000 1.132 19 W HN -0.101 nan 8.180 nan 0.000 0.571 20 R N 1.722 122.148 120.500 -0.122 0.000 2.531 20 R HA 0.101 4.449 4.340 0.013 0.000 0.273 20 R C 1.038 177.361 176.300 0.039 0.000 1.070 20 R CA -0.382 55.569 56.100 -0.247 0.000 1.112 20 R CB 0.562 30.740 30.300 -0.203 0.000 1.049 20 R HN 0.697 nan 8.270 nan 0.000 0.508 21 W N 0.559 121.904 121.300 0.076 0.000 2.338 21 W HA -0.218 4.450 4.660 0.014 0.000 0.304 21 W C 1.931 178.457 176.519 0.012 0.000 1.212 21 W CA 0.126 57.502 57.345 0.052 0.000 1.264 21 W CB -0.259 29.247 29.460 0.076 0.000 1.142 21 W HN 0.425 nan 8.180 nan 0.000 0.512 22 V N 0.965 121.010 119.914 0.218 0.000 2.490 22 V HA -0.247 3.881 4.120 0.013 0.000 0.250 22 V C 1.699 177.838 176.094 0.074 0.000 1.061 22 V CA 2.248 64.615 62.300 0.112 0.000 1.064 22 V CB -0.474 31.385 31.823 0.060 0.000 0.670 22 V HN 0.077 nan 8.190 nan 0.000 0.461 23 D N -0.167 120.268 120.400 0.058 0.000 2.149 23 D HA -0.043 4.604 4.640 0.013 0.000 0.201 23 D C 2.071 178.498 176.300 0.213 0.000 0.972 23 D CA 1.551 55.572 54.000 0.034 0.000 0.835 23 D CB 0.015 40.700 40.800 -0.192 0.000 0.966 23 D HN 0.489 nan 8.370 nan 0.000 0.476 24 I N 1.401 122.134 120.570 0.272 0.000 2.252 24 I HA -0.216 3.962 4.170 0.013 0.000 0.245 24 I C 2.578 178.737 176.117 0.069 0.000 1.102 24 I CA 0.695 62.107 61.300 0.187 0.000 1.385 24 I CB -0.201 37.902 38.000 0.170 0.000 1.064 24 I HN -0.103 nan 8.210 nan 0.000 0.414 25 A N 1.293 124.150 122.820 0.062 0.000 1.865 25 A HA -0.198 4.130 4.320 0.013 0.000 0.217 25 A C 2.305 179.899 177.584 0.018 0.000 1.191 25 A CA 1.587 53.627 52.037 0.005 0.000 0.623 25 A CB -0.945 18.062 19.000 0.012 0.000 0.826 25 A HN 0.372 nan 8.150 nan 0.000 0.444 26 L N -1.165 120.085 121.223 0.045 0.000 2.046 26 L HA -0.200 4.148 4.340 0.013 0.000 0.208 26 L C 2.684 179.594 176.870 0.067 0.000 1.077 26 L CA 1.760 56.628 54.840 0.047 0.000 0.747 26 L CB -0.488 41.595 42.059 0.040 0.000 0.896 26 L HN 0.463 nan 8.230 nan 0.000 0.432 27 E N -0.259 120.002 120.200 0.102 0.000 2.110 27 E HA -0.215 4.143 4.350 0.013 0.000 0.193 27 E C 2.260 178.893 176.600 0.054 0.000 0.988 27 E CA 1.543 58.014 56.400 0.118 0.000 0.804 27 E CB -0.277 29.512 29.700 0.149 0.000 0.745 27 E HN 0.427 nan 8.360 nan 0.000 0.458 28 c N 0.527 119.127 118.600 -0.000 0.000 2.413 28 c HA -0.129 4.449 4.570 0.013 0.000 0.276 28 c C 2.382 176.471 174.090 -0.001 0.000 1.236 28 c CA 1.292 57.604 56.329 -0.029 0.000 1.735 28 c CB -0.915 41.553 42.510 -0.069 0.000 2.031 28 c HN 0.542 nan 8.230 nan 0.000 0.474 29 E N 0.325 120.532 120.200 0.011 0.000 2.072 29 E HA -0.158 4.200 4.350 0.013 0.000 0.190 29 E C 2.394 179.018 176.600 0.041 0.000 0.982 29 E CA 0.956 57.366 56.400 0.017 0.000 0.803 29 E CB -0.228 29.480 29.700 0.014 0.000 0.755 29 E HN 0.697 nan 8.360 nan 0.000 0.453 30 R N -0.846 119.698 120.500 0.073 0.000 2.210 30 R HA -0.017 4.331 4.340 0.013 0.000 0.203 30 R C 1.203 177.606 176.300 0.171 0.000 1.010 30 R CA 1.034 57.197 56.100 0.105 0.000 1.008 30 R CB 0.019 30.386 30.300 0.111 0.000 0.923 30 R HN 0.216 nan 8.270 nan 0.000 0.469 31 Y N 0.347 120.654 120.300 0.012 0.000 3.012 31 Y HA 0.269 4.827 4.550 0.014 0.000 0.236 31 Y C 1.957 177.857 175.900 -0.001 0.000 1.017 31 Y CA -0.129 57.977 58.100 0.011 0.000 1.364 31 Y CB 0.195 38.654 38.460 -0.002 0.000 1.491 31 Y HN -0.193 nan 8.280 nan 0.000 0.435 32 L N 0.305 121.568 121.223 0.066 0.000 2.013 32 L HA -0.275 4.073 4.340 0.013 0.000 0.212 32 L C 2.569 179.492 176.870 0.089 0.000 1.073 32 L CA 1.658 56.485 54.840 -0.022 0.000 0.753 32 L CB -1.052 40.948 42.059 -0.098 0.000 0.890 32 L HN 0.369 nan 8.230 nan 0.000 0.432 33 A N 0.695 123.536 122.820 0.034 0.000 1.835 33 A HA -0.105 4.223 4.320 0.013 0.000 0.215 33 A C 0.201 177.795 177.584 0.017 0.000 1.199 33 A CA 1.742 53.795 52.037 0.026 0.000 0.615 33 A CB -1.957 17.044 19.000 0.001 0.000 0.838 33 A HN 0.340 nan 8.150 nan 0.000 0.444 34 P HA -0.124 nan 4.420 nan 0.000 0.220 34 P C 0.456 177.726 177.300 -0.050 0.000 1.148 34 P CA 1.027 64.106 63.100 -0.035 0.000 0.803 34 P CB -0.046 31.625 31.700 -0.048 0.000 0.782 35 K N -0.796 119.568 120.400 -0.061 0.000 2.458 35 K HA 0.202 4.530 4.320 0.013 0.000 0.194 35 K C 1.390 178.041 176.600 0.084 0.000 1.024 35 K CA 0.465 56.742 56.287 -0.017 0.000 1.108 35 K CB -0.787 31.657 32.500 -0.094 0.000 0.846 35 K HN 0.247 nan 8.250 nan 0.000 0.518 36 G N 1.573 110.423 108.800 0.083 0.000 2.160 36 G HA2 -0.273 3.695 3.960 0.013 0.000 0.251 36 G HA3 -0.273 3.695 3.960 0.013 0.000 0.251 36 G C -0.113 174.807 174.900 0.033 0.000 1.008 36 G CA -0.255 44.863 45.100 0.031 0.000 0.724 36 G HN 0.192 nan 8.290 nan 0.000 0.514 37 F N 0.438 120.381 119.950 -0.011 0.000 2.471 37 F HA 0.486 5.027 4.527 0.023 0.000 0.353 37 F C 1.833 177.642 175.800 0.015 0.000 1.113 37 F CA 0.912 58.917 58.000 0.009 0.000 1.262 37 F CB 1.206 40.224 39.000 0.030 0.000 1.146 37 F HN -0.007 nan 8.300 nan 0.000 0.578 38 G N 1.223 110.128 108.800 0.174 0.000 2.430 38 G HA2 0.400 4.368 3.960 0.013 0.000 0.216 38 G HA3 0.400 4.368 3.960 0.013 0.000 0.216 38 G C 0.494 175.528 174.900 0.224 0.000 1.146 38 G CA 0.676 45.878 45.100 0.171 0.000 0.793 38 G HN 1.032 nan 8.290 nan 0.000 0.537 39 G N -2.040 106.923 108.800 0.273 0.000 2.430 39 G HA2 0.454 4.421 3.960 0.013 0.000 0.300 39 G HA3 0.454 4.421 3.960 0.013 0.000 0.300 39 G C -2.196 172.848 174.900 0.241 0.000 1.330 39 G CA -0.231 45.042 45.100 0.289 0.000 0.813 39 G HN 0.486 nan 8.290 nan 0.000 0.487 40 V N 0.415 120.455 119.914 0.211 0.000 2.638 40 V HA 0.566 4.694 4.120 0.013 0.000 0.306 40 V C -0.193 176.052 176.094 0.251 0.000 1.052 40 V CA -0.653 61.723 62.300 0.126 0.000 0.885 40 V CB 1.649 33.446 31.823 -0.042 0.000 0.999 40 V HN 0.846 nan 8.190 nan 0.000 0.424 41 Q N 3.541 123.496 119.800 0.258 0.000 2.322 41 Q HA 0.599 4.947 4.340 0.013 0.000 0.256 41 Q C -0.611 175.586 176.000 0.330 0.000 0.960 41 Q CA -0.450 55.534 55.803 0.302 0.000 0.934 41 Q CB 1.751 30.610 28.738 0.202 0.000 1.200 41 Q HN 0.812 nan 8.270 nan 0.000 0.435 42 V N 1.296 121.385 119.914 0.292 0.000 2.837 42 V HA 0.571 4.699 4.120 0.013 0.000 0.310 42 V C 0.140 176.512 176.094 0.462 0.000 1.059 42 V CA -0.789 61.746 62.300 0.392 0.000 1.004 42 V CB 1.644 33.656 31.823 0.315 0.000 1.045 42 V HN 0.755 nan 8.190 nan 0.000 0.465 43 S N 2.979 119.013 115.700 0.557 0.000 2.600 43 S HA 0.340 4.817 4.470 0.013 0.000 0.265 43 S C -2.374 172.460 174.600 0.389 0.000 1.325 43 S CA -0.398 58.075 58.200 0.454 0.000 1.002 43 S CB 0.227 63.642 63.200 0.359 0.000 0.921 43 S HN 0.845 nan 8.310 nan 0.000 0.554 44 P HA 0.015 nan 4.420 nan 0.000 0.258 44 P C -1.892 175.555 177.300 0.246 0.000 1.172 44 P CA -0.562 62.620 63.100 0.137 0.000 0.762 44 P CB 0.062 31.704 31.700 -0.098 0.000 0.764 45 P HA -0.037 nan 4.420 nan 0.000 0.255 45 P C -0.273 177.119 177.300 0.154 0.000 1.248 45 P CA 0.538 63.808 63.100 0.283 0.000 0.807 45 P CB 0.224 31.776 31.700 -0.246 0.000 1.150 46 N N 0.524 119.294 118.700 0.118 0.000 2.509 46 N HA 0.060 4.807 4.740 0.013 0.000 0.287 46 N C -0.241 175.242 175.510 -0.045 0.000 1.121 46 N CA -0.490 52.567 53.050 0.012 0.000 0.977 46 N CB 1.466 39.877 38.487 -0.127 0.000 1.167 46 N HN -0.045 nan 8.380 nan 0.000 0.476 47 E N 0.833 120.988 120.200 -0.076 0.000 2.529 47 E HA -0.113 4.245 4.350 0.013 0.000 0.259 47 E C -0.381 176.123 176.600 -0.160 0.000 0.966 47 E CA 0.079 56.419 56.400 -0.100 0.000 0.937 47 E CB 0.265 29.907 29.700 -0.097 0.000 0.923 47 E HN 0.736 nan 8.360 nan 0.000 0.468 48 N N 2.068 120.676 118.700 -0.152 0.000 2.701 48 N HA 0.250 4.998 4.740 0.013 0.000 0.290 48 N C -0.885 174.496 175.510 -0.215 0.000 1.338 48 N CA -0.770 52.172 53.050 -0.181 0.000 0.799 48 N CB 0.978 39.383 38.487 -0.137 0.000 1.491 48 N HN 0.188 nan 8.380 nan 0.000 0.540 49 V N 0.319 120.103 119.914 -0.217 0.000 2.572 49 V HA 0.315 4.443 4.120 0.013 0.000 0.291 49 V C 0.651 176.669 176.094 -0.127 0.000 1.039 49 V CA -0.560 61.634 62.300 -0.177 0.000 1.055 49 V CB 0.503 32.289 31.823 -0.063 0.000 0.969 49 V HN 0.832 nan 8.190 nan 0.000 0.482 50 A N 7.210 129.978 122.820 -0.086 0.000 2.343 50 A HA 0.625 4.953 4.320 0.013 0.000 0.305 50 A C -0.272 177.139 177.584 -0.288 0.000 1.308 50 A CA -0.295 51.606 52.037 -0.227 0.000 0.949 50 A CB -0.289 18.641 19.000 -0.116 0.000 1.148 50 A HN 0.769 nan 8.150 nan 0.000 0.545 51 I N 2.524 122.834 120.570 -0.434 0.000 2.336 51 I HA 0.225 4.403 4.170 0.013 0.000 0.292 51 I C -0.148 175.636 176.117 -0.555 0.000 0.991 51 I CA -0.130 60.966 61.300 -0.340 0.000 1.227 51 I CB 1.275 39.110 38.000 -0.276 0.000 1.366 51 I HN 0.791 nan 8.210 nan 0.000 0.466 52 Y N 3.214 123.469 120.300 -0.074 0.000 2.444 52 Y HA 0.179 4.737 4.550 0.014 0.000 0.249 52 Y C 0.680 176.586 175.900 0.008 0.000 1.134 52 Y CA -0.265 57.836 58.100 0.002 0.000 1.261 52 Y CB 0.321 38.827 38.460 0.077 0.000 1.143 52 Y HN 0.505 nan 8.280 nan 0.000 0.523 53 N N 1.469 120.192 118.700 0.038 0.000 2.609 53 N HA 0.231 4.979 4.740 0.013 0.000 0.268 53 N C -2.919 172.525 175.510 -0.109 0.000 1.106 53 N CA -1.886 51.141 53.050 -0.038 0.000 0.823 53 N CB 1.159 39.654 38.487 0.014 0.000 1.263 53 N HN -0.147 nan 8.380 nan 0.000 0.533 54 P HA 0.179 nan 4.420 nan 0.000 0.275 54 P C -0.503 176.601 177.300 -0.326 0.000 1.266 54 P CA -0.411 62.335 63.100 -0.590 0.000 0.793 54 P CB 0.599 31.383 31.700 -1.527 0.000 1.074 55 F N 2.382 122.158 119.950 -0.291 0.000 2.487 55 F HA 0.104 4.639 4.527 0.013 0.000 0.364 55 F C 0.743 176.535 175.800 -0.012 0.000 1.126 55 F CA -0.153 57.825 58.000 -0.037 0.000 1.135 55 F CB -0.302 38.769 39.000 0.119 0.000 1.127 55 F HN 0.221 nan 8.300 nan 0.000 0.559 56 R N 3.494 123.506 120.500 -0.813 0.000 3.092 56 R HA -0.162 4.186 4.340 0.013 0.000 0.245 56 R C -2.609 173.417 176.300 -0.456 0.000 0.881 56 R CA 0.290 55.928 56.100 -0.771 0.000 0.614 56 R CB -2.470 27.233 30.300 -0.995 0.000 1.128 56 R HN 0.418 nan 8.270 nan 0.000 0.483 57 P HA -0.054 nan 4.420 nan 0.000 0.272 57 P C 1.530 178.479 177.300 -0.584 0.000 1.230 57 P CA -0.417 62.323 63.100 -0.599 0.000 0.788 57 P CB 0.249 31.045 31.700 -1.506 0.000 0.949 58 W N 3.528 124.680 121.300 -0.247 0.000 2.374 58 W HA -0.122 4.547 4.660 0.014 0.000 0.288 58 W C 1.618 178.236 176.519 0.164 0.000 1.218 58 W CA 0.829 58.175 57.345 0.002 0.000 1.245 58 W CB -1.794 27.837 29.460 0.285 0.000 1.126 58 W HN 0.461 nan 8.180 nan 0.000 0.545 59 W N 3.412 124.184 121.300 -0.879 0.000 2.961 59 W HA 0.013 4.681 4.660 0.012 0.000 0.240 59 W C 1.550 177.975 176.519 -0.156 0.000 1.305 59 W CA 0.903 57.837 57.345 -0.686 0.000 1.465 59 W CB -1.433 27.282 29.460 -1.242 0.000 1.135 59 W HN 0.230 nan 8.180 nan 0.000 0.688 60 E N 1.805 121.914 120.200 -0.152 0.000 2.268 60 E HA -0.148 4.210 4.350 0.013 0.000 0.195 60 E C 1.758 178.353 176.600 -0.008 0.000 0.995 60 E CA 0.718 57.077 56.400 -0.068 0.000 0.836 60 E CB -0.521 29.007 29.700 -0.286 0.000 0.763 60 E HN 0.252 nan 8.360 nan 0.000 0.491 61 R N -0.344 120.149 120.500 -0.012 0.000 2.323 61 R HA -0.005 4.343 4.340 0.013 0.000 0.198 61 R C 0.276 176.380 176.300 -0.327 0.000 0.988 61 R CA 0.562 56.573 56.100 -0.149 0.000 1.041 61 R CB -0.009 30.197 30.300 -0.158 0.000 0.926 61 R HN 0.313 nan 8.270 nan 0.000 0.476 62 Y N 0.164 120.579 120.300 0.191 0.000 2.658 62 Y HA 0.236 4.793 4.550 0.012 0.000 0.276 62 Y C 0.106 176.160 175.900 0.258 0.000 1.167 62 Y CA -0.158 58.094 58.100 0.252 0.000 1.230 62 Y CB 0.685 39.334 38.460 0.315 0.000 1.144 62 Y HN -0.102 nan 8.280 nan 0.000 0.529 63 Q N 1.162 121.073 119.800 0.185 0.000 3.064 63 Q HA 0.280 4.628 4.340 0.013 0.000 0.258 63 Q C -2.734 173.263 176.000 -0.005 0.000 0.972 63 Q CA -2.059 53.830 55.803 0.144 0.000 0.761 63 Q CB 1.409 30.225 28.738 0.131 0.000 1.281 63 Q HN 0.065 nan 8.270 nan 0.000 0.455 64 P HA -0.067 nan 4.420 nan 0.000 0.266 64 P C 0.128 177.278 177.300 -0.250 0.000 1.195 64 P CA 0.179 63.164 63.100 -0.190 0.000 0.768 64 P CB 1.176 32.734 31.700 -0.236 0.000 0.838 65 V N 0.678 120.412 119.914 -0.299 0.000 3.484 65 V HA 0.120 4.248 4.120 0.013 0.000 0.252 65 V C 0.770 176.762 176.094 -0.171 0.000 1.282 65 V CA 1.396 63.538 62.300 -0.263 0.000 1.104 65 V CB 0.457 31.972 31.823 -0.513 0.000 0.868 65 V HN 0.817 nan 8.190 nan 0.000 0.457 66 S N -2.240 113.251 115.700 -0.348 0.000 2.683 66 S HA 0.423 4.901 4.470 0.013 0.000 0.269 66 S C -0.846 173.362 174.600 -0.654 0.000 1.165 66 S CA -0.376 57.547 58.200 -0.461 0.000 0.840 66 S CB 0.779 63.861 63.200 -0.198 0.000 1.169 66 S HN -0.053 nan 8.310 nan 0.000 0.490 67 Y N 0.945 121.084 120.300 -0.268 0.000 2.555 67 Y HA 0.460 5.018 4.550 0.014 0.000 0.259 67 Y C 0.636 176.431 175.900 -0.175 0.000 1.179 67 Y CA -0.762 57.082 58.100 -0.426 0.000 1.230 67 Y CB -0.120 38.035 38.460 -0.509 0.000 1.146 67 Y HN 0.400 nan 8.280 nan 0.000 0.526 68 K N 1.271 121.664 120.400 -0.013 0.000 2.412 68 K HA 0.151 4.479 4.320 0.013 0.000 0.281 68 K C -0.126 176.511 176.600 0.062 0.000 1.027 68 K CA 0.011 56.322 56.287 0.041 0.000 0.989 68 K CB 0.589 33.100 32.500 0.019 0.000 0.935 68 K HN 0.185 nan 8.250 nan 0.000 0.475 69 L N 4.007 125.291 121.223 0.102 0.000 2.391 69 L HA 0.111 4.459 4.340 0.013 0.000 0.249 69 L C -0.157 176.801 176.870 0.146 0.000 1.308 69 L CA -0.471 54.418 54.840 0.083 0.000 1.209 69 L CB -0.260 41.799 42.059 0.000 0.000 1.401 69 L HN 0.591 nan 8.230 nan 0.000 0.416 70 c N 2.024 120.694 118.600 0.116 0.000 2.660 70 c HA 0.670 5.248 4.570 0.013 0.000 0.336 70 c C 0.422 174.546 174.090 0.056 0.000 1.058 70 c CA -0.109 56.283 56.329 0.105 0.000 1.368 70 c CB 0.420 42.974 42.510 0.073 0.000 1.884 70 c HN 0.810 nan 8.230 nan 0.000 0.454 71 T N 2.029 116.613 114.554 0.051 0.000 2.654 71 T HA 0.500 4.857 4.350 0.013 0.000 0.289 71 T C 0.954 175.588 174.700 -0.111 0.000 1.062 71 T CA -0.652 61.428 62.100 -0.034 0.000 1.041 71 T CB 1.016 69.871 68.868 -0.023 0.000 1.417 71 T HN 0.528 nan 8.240 nan 0.000 0.510 72 R N 0.074 120.478 120.500 -0.160 0.000 2.285 72 R HA 0.063 4.411 4.340 0.013 0.000 0.213 72 R C 2.021 178.145 176.300 -0.293 0.000 1.068 72 R CA 0.832 56.819 56.100 -0.188 0.000 1.004 72 R CB -0.369 29.820 30.300 -0.184 0.000 0.873 72 R HN 0.531 nan 8.270 nan 0.000 0.467 73 S N -0.516 114.889 115.700 -0.492 0.000 2.496 73 S HA 0.140 4.618 4.470 0.013 0.000 0.224 73 S C 0.680 174.671 174.600 -1.014 0.000 0.996 73 S CA 0.663 58.299 58.200 -0.940 0.000 0.927 73 S CB 0.728 62.827 63.200 -1.835 0.000 0.774 73 S HN 0.630 nan 8.310 nan 0.000 0.524 74 G N 1.386 109.856 108.800 -0.549 0.000 2.361 74 G HA2 0.158 4.126 3.960 0.013 0.000 0.305 74 G HA3 0.158 4.126 3.960 0.013 0.000 0.305 74 G C -1.273 173.746 174.900 0.198 0.000 1.367 74 G CA -0.738 44.285 45.100 -0.128 0.000 0.951 74 G HN 0.323 nan 8.290 nan 0.000 0.615 75 N N -0.641 118.216 118.700 0.261 0.000 2.476 75 N HA 0.399 5.147 4.740 0.013 0.000 0.287 75 N C 1.156 176.875 175.510 0.348 0.000 1.262 75 N CA 0.148 53.350 53.050 0.253 0.000 0.980 75 N CB 0.811 39.396 38.487 0.165 0.000 1.163 75 N HN 0.790 nan 8.380 nan 0.000 0.592 76 E N -0.945 119.408 120.200 0.255 0.000 2.085 76 E HA -0.252 4.106 4.350 0.013 0.000 0.194 76 E C 0.383 177.144 176.600 0.270 0.000 0.994 76 E CA 1.452 58.008 56.400 0.261 0.000 0.801 76 E CB -0.120 29.703 29.700 0.205 0.000 0.743 76 E HN 0.542 nan 8.360 nan 0.000 0.453 77 D N 0.465 120.994 120.400 0.214 0.000 2.117 77 D HA -0.140 4.508 4.640 0.013 0.000 0.198 77 D C 1.713 178.122 176.300 0.182 0.000 0.982 77 D CA 1.050 55.154 54.000 0.174 0.000 0.828 77 D CB -0.161 40.719 40.800 0.133 0.000 0.967 77 D HN 0.349 nan 8.370 nan 0.000 0.464 78 E N -0.484 119.861 120.200 0.243 0.000 2.150 78 E HA -0.132 4.226 4.350 0.013 0.000 0.193 78 E C 1.776 178.539 176.600 0.272 0.000 0.985 78 E CA 0.275 56.839 56.400 0.273 0.000 0.814 78 E CB -0.106 29.800 29.700 0.345 0.000 0.752 78 E HN 0.238 nan 8.360 nan 0.000 0.466 79 F N 1.568 121.583 119.950 0.109 0.000 2.113 79 F HA -0.094 4.441 4.527 0.013 0.000 0.297 79 F C 2.382 178.031 175.800 -0.252 0.000 1.103 79 F CA 1.339 59.122 58.000 -0.362 0.000 1.248 79 F CB 0.085 38.834 39.000 -0.418 0.000 0.999 79 F HN -0.228 nan 8.300 nan 0.000 0.475 80 R N 0.716 121.207 120.500 -0.015 0.000 2.092 80 R HA -0.196 4.152 4.340 0.013 0.000 0.231 80 R C 2.273 178.491 176.300 -0.136 0.000 1.119 80 R CA 1.374 57.415 56.100 -0.097 0.000 0.970 80 R CB -0.922 29.427 30.300 0.081 0.000 0.864 80 R HN 0.441 nan 8.270 nan 0.000 0.440 81 N N 0.856 119.525 118.700 -0.052 0.000 2.094 81 N HA -0.246 4.502 4.740 0.013 0.000 0.191 81 N C 1.892 177.335 175.510 -0.113 0.000 1.023 81 N CA 1.708 54.739 53.050 -0.032 0.000 0.857 81 N CB -0.135 38.368 38.487 0.027 0.000 1.013 81 N HN 0.313 nan 8.380 nan 0.000 0.426 82 M N 0.730 120.211 119.600 -0.198 0.000 2.067 82 M HA -0.140 4.348 4.480 0.013 0.000 0.260 82 M C 2.003 178.070 176.300 -0.389 0.000 1.069 82 M CA 1.417 56.559 55.300 -0.265 0.000 1.117 82 M CB -0.128 32.276 32.600 -0.326 0.000 1.334 82 M HN -0.030 nan 8.290 nan 0.000 0.407 83 V N 0.615 120.184 119.914 -0.575 0.000 2.332 83 V HA -0.280 3.848 4.120 0.013 0.000 0.248 83 V C 2.347 178.123 176.094 -0.531 0.000 1.055 83 V CA 2.399 64.345 62.300 -0.590 0.000 1.038 83 V CB -1.341 30.110 31.823 -0.621 0.000 0.651 83 V HN 0.599 nan 8.190 nan 0.000 0.450 84 T N -0.352 113.999 114.554 -0.339 0.000 2.674 84 T HA -0.208 4.149 4.350 0.013 0.000 0.265 84 T C 2.091 176.693 174.700 -0.164 0.000 1.039 84 T CA 1.740 63.733 62.100 -0.177 0.000 1.150 84 T CB -0.246 68.685 68.868 0.105 0.000 0.864 84 T HN 0.417 nan 8.240 nan 0.000 0.427 85 R N -0.015 120.405 120.500 -0.132 0.000 2.096 85 R HA -0.024 4.324 4.340 0.013 0.000 0.235 85 R C 2.793 179.002 176.300 -0.152 0.000 1.127 85 R CA 1.277 57.320 56.100 -0.094 0.000 0.968 85 R CB -0.694 29.569 30.300 -0.062 0.000 0.861 85 R HN 0.381 nan 8.270 nan 0.000 0.440 86 c N 0.583 119.044 118.600 -0.232 0.000 2.453 86 c HA -0.015 4.563 4.570 0.013 0.000 0.277 86 c C 2.306 176.202 174.090 -0.322 0.000 1.262 86 c CA 0.440 56.623 56.329 -0.244 0.000 1.718 86 c CB -0.935 41.411 42.510 -0.272 0.000 2.031 86 c HN 0.512 nan 8.230 nan 0.000 0.480 87 N N 1.603 119.977 118.700 -0.542 0.000 2.149 87 N HA -0.101 4.647 4.740 0.013 0.000 0.188 87 N C 1.294 176.517 175.510 -0.478 0.000 1.019 87 N CA 1.110 53.687 53.050 -0.789 0.000 0.857 87 N CB -0.649 36.752 38.487 -1.810 0.000 0.997 87 N HN 0.507 nan 8.380 nan 0.000 0.426 88 N N 0.313 118.874 118.700 -0.233 0.000 2.443 88 N HA -0.082 4.666 4.740 0.013 0.000 0.184 88 N C 1.212 176.706 175.510 -0.025 0.000 1.037 88 N CA 0.547 53.609 53.050 0.020 0.000 0.896 88 N CB 0.117 38.658 38.487 0.089 0.000 0.959 88 N HN 0.260 nan 8.380 nan 0.000 0.442 89 V N -4.496 115.369 119.914 -0.082 0.000 3.214 89 V HA 0.554 4.682 4.120 0.013 0.000 0.330 89 V C 1.051 177.103 176.094 -0.069 0.000 1.403 89 V CA 0.003 62.270 62.300 -0.055 0.000 1.143 89 V CB -0.034 31.764 31.823 -0.041 0.000 1.098 89 V HN 0.136 nan 8.190 nan 0.000 0.463 90 G N 0.373 109.106 108.800 -0.113 0.000 2.176 90 G HA2 -0.191 3.777 3.960 0.013 0.000 0.252 90 G HA3 -0.191 3.777 3.960 0.013 0.000 0.252 90 G C -0.057 174.785 174.900 -0.096 0.000 1.024 90 G CA 0.244 45.276 45.100 -0.112 0.000 0.755 90 G HN 0.957 nan 8.290 nan 0.000 0.507 91 V N 1.712 121.549 119.914 -0.128 0.000 2.409 91 V HA 0.582 4.710 4.120 0.013 0.000 0.291 91 V C 0.517 176.513 176.094 -0.164 0.000 1.020 91 V CA -1.343 60.905 62.300 -0.086 0.000 0.848 91 V CB 1.506 33.291 31.823 -0.063 0.000 0.990 91 V HN 0.337 nan 8.190 nan 0.000 0.430 92 R N 3.995 124.425 120.500 -0.116 0.000 2.560 92 R HA 0.539 4.887 4.340 0.013 0.000 0.270 92 R C -0.591 175.481 176.300 -0.379 0.000 1.074 92 R CA -0.714 55.229 56.100 -0.261 0.000 1.140 92 R CB 0.837 30.982 30.300 -0.260 0.000 1.073 92 R HN 0.416 nan 8.270 nan 0.000 0.527 93 I N 2.489 122.710 120.570 -0.582 0.000 2.406 93 I HA 0.283 4.461 4.170 0.013 0.000 0.290 93 I C -0.746 174.938 176.117 -0.722 0.000 0.999 93 I CA -0.959 60.038 61.300 -0.504 0.000 1.124 93 I CB 1.191 38.915 38.000 -0.459 0.000 1.289 93 I HN 0.417 nan 8.210 nan 0.000 0.441 94 Y N 4.791 125.044 120.300 -0.078 0.000 2.328 94 Y HA 0.458 5.015 4.550 0.012 0.000 0.336 94 Y C 0.235 176.088 175.900 -0.079 0.000 0.960 94 Y CA -0.885 57.164 58.100 -0.086 0.000 1.134 94 Y CB 1.902 40.450 38.460 0.146 0.000 1.166 94 Y HN 0.180 nan 8.280 nan 0.000 0.464 95 V N 3.267 123.120 119.914 -0.102 0.000 2.546 95 V HA 0.081 4.209 4.120 0.013 0.000 0.284 95 V C -0.064 176.126 176.094 0.160 0.000 1.050 95 V CA -0.659 61.676 62.300 0.058 0.000 0.981 95 V CB 1.327 33.190 31.823 0.066 0.000 0.990 95 V HN 0.661 nan 8.190 nan 0.000 0.474 96 D N 4.380 124.888 120.400 0.180 0.000 2.374 96 D HA 0.304 4.952 4.640 0.013 0.000 0.240 96 D C 0.117 176.540 176.300 0.204 0.000 1.229 96 D CA -0.102 53.999 54.000 0.167 0.000 0.895 96 D CB 1.157 42.085 40.800 0.213 0.000 1.046 96 D HN 0.671 nan 8.370 nan 0.000 0.498 97 A N 4.276 127.206 122.820 0.183 0.000 2.316 97 A HA 0.361 4.689 4.320 0.013 0.000 0.311 97 A C -0.017 177.646 177.584 0.132 0.000 1.339 97 A CA -0.647 51.495 52.037 0.175 0.000 0.960 97 A CB 0.492 19.511 19.000 0.032 0.000 1.152 97 A HN 0.383 nan 8.150 nan 0.000 0.547 98 V N 5.587 125.585 119.914 0.140 0.000 2.267 98 V HA 0.136 4.264 4.120 0.013 0.000 0.254 98 V C 0.870 176.946 176.094 -0.030 0.000 1.144 98 V CA 0.334 62.660 62.300 0.043 0.000 0.992 98 V CB -0.518 31.320 31.823 0.024 0.000 1.199 98 V HN 0.868 nan 8.190 nan 0.000 0.493 99 I N 0.383 120.927 120.570 -0.043 0.000 4.154 99 I HA 0.347 4.525 4.170 0.013 0.000 0.334 99 I C 1.500 177.582 176.117 -0.059 0.000 1.371 99 I CA 0.196 61.482 61.300 -0.023 0.000 1.110 99 I CB 0.113 38.102 38.000 -0.019 0.000 1.085 99 I HN 0.456 nan 8.210 nan 0.000 0.398 100 N N 1.556 120.187 118.700 -0.115 0.000 2.333 100 N HA -0.064 4.684 4.740 0.013 0.000 0.178 100 N C 0.597 176.128 175.510 0.036 0.000 1.018 100 N CA 1.017 54.072 53.050 0.009 0.000 0.882 100 N CB 0.188 38.780 38.487 0.174 0.000 0.984 100 N HN 0.674 nan 8.380 nan 0.000 0.434 101 H N -3.392 115.704 119.070 0.044 0.000 2.942 101 H HA 0.333 4.897 4.556 0.013 0.000 0.316 101 H C -0.503 174.820 175.328 -0.008 0.000 1.323 101 H CA -0.910 55.156 56.048 0.030 0.000 1.144 101 H CB 0.615 30.395 29.762 0.031 0.000 1.866 101 H HN -0.170 nan 8.280 nan 0.000 0.545 102 M N 0.755 120.430 119.600 0.126 0.000 2.407 102 M HA 0.302 4.790 4.480 0.013 0.000 0.235 102 M C 1.003 177.366 176.300 0.105 0.000 0.846 102 M CA -0.482 54.761 55.300 -0.094 0.000 1.540 102 M CB 0.366 32.630 32.600 -0.560 0.000 1.274 102 M HN 0.885 nan 8.290 nan 0.000 0.802 103 C N -0.034 119.322 119.300 0.094 0.000 2.560 103 C HA 0.748 5.216 4.460 0.013 0.000 0.334 103 C C 1.030 176.099 174.990 0.133 0.000 1.404 103 C CA -0.936 58.177 59.018 0.159 0.000 2.410 103 C CB -0.758 27.095 27.740 0.189 0.000 2.268 103 C HN 0.847 nan 8.230 nan 0.000 0.673 104 G N 1.649 110.508 108.800 0.098 0.000 2.353 104 G HA2 0.151 4.119 3.960 0.013 0.000 0.239 104 G HA3 0.151 4.119 3.960 0.013 0.000 0.239 104 G C 0.948 175.876 174.900 0.047 0.000 1.295 104 G CA 0.281 45.404 45.100 0.038 0.000 0.884 104 G HN 1.046 nan 8.290 nan 0.000 0.537 105 N N 1.595 120.291 118.700 -0.005 0.000 2.443 105 N HA -0.117 4.631 4.740 0.013 0.000 0.184 105 N C 1.651 177.143 175.510 -0.029 0.000 1.037 105 N CA 1.113 54.146 53.050 -0.029 0.000 0.896 105 N CB 0.042 38.494 38.487 -0.059 0.000 0.959 105 N HN 0.434 nan 8.380 nan 0.000 0.442 106 A N 0.678 123.488 122.820 -0.017 0.000 2.308 106 A HA 0.288 4.616 4.320 0.013 0.000 0.217 106 A C 0.767 178.347 177.584 -0.007 0.000 1.216 106 A CA -0.348 51.676 52.037 -0.021 0.000 0.864 106 A CB 0.133 19.120 19.000 -0.022 0.000 0.902 106 A HN 0.097 nan 8.150 nan 0.000 0.499 107 V N 1.821 121.751 119.914 0.028 0.000 2.655 107 V HA 0.061 4.189 4.120 0.013 0.000 0.300 107 V C 0.753 176.827 176.094 -0.033 0.000 1.044 107 V CA -0.022 62.310 62.300 0.054 0.000 1.095 107 V CB 0.975 32.904 31.823 0.177 0.000 0.952 107 V HN 0.429 nan 8.190 nan 0.000 0.485 108 S N 3.714 119.379 115.700 -0.059 0.000 2.549 108 S HA 0.394 4.872 4.470 0.013 0.000 0.286 108 S C 0.523 174.915 174.600 -0.346 0.000 1.314 108 S CA -0.151 57.962 58.200 -0.146 0.000 1.062 108 S CB 0.828 63.973 63.200 -0.091 0.000 0.865 108 S HN 1.068 nan 8.310 nan 0.000 0.498 109 A N 2.450 125.031 122.820 -0.397 0.000 2.386 109 A HA 0.723 5.050 4.320 0.013 0.000 0.248 109 A C 0.992 178.237 177.584 -0.565 0.000 1.082 109 A CA 0.407 52.048 52.037 -0.660 0.000 0.789 109 A CB -0.269 18.475 19.000 -0.427 0.000 1.025 109 A HN 1.363 nan 8.150 nan 0.000 0.490 110 G N -0.825 107.497 108.800 -0.796 0.000 2.334 110 G HA2 0.386 4.354 3.960 0.013 0.000 0.249 110 G HA3 0.386 4.354 3.960 0.013 0.000 0.249 110 G C -0.004 174.758 174.900 -0.230 0.000 1.327 110 G CA 0.524 45.448 45.100 -0.294 0.000 0.979 110 G HN 1.738 nan 8.290 nan 0.000 0.471 111 T N -2.281 112.301 114.554 0.046 0.000 3.355 111 T HA 0.536 4.894 4.350 0.013 0.000 0.276 111 T C 0.671 175.507 174.700 0.227 0.000 1.003 111 T CA 0.907 63.121 62.100 0.190 0.000 0.943 111 T CB 0.717 69.694 68.868 0.180 0.000 1.158 111 T HN 1.139 nan 8.240 nan 0.000 0.513 112 S N 2.798 118.662 115.700 0.274 0.000 4.120 112 S HA 0.457 4.935 4.470 0.013 0.000 0.196 112 S C 0.276 175.061 174.600 0.308 0.000 1.447 112 S CA -0.584 57.786 58.200 0.284 0.000 0.939 112 S CB -0.961 62.399 63.200 0.266 0.000 1.496 112 S HN 0.761 nan 8.310 nan 0.000 0.460 113 S N 0.848 116.673 115.700 0.209 0.000 2.599 113 S HA 0.399 4.877 4.470 0.013 0.000 0.294 113 S C 1.092 175.702 174.600 0.018 0.000 1.094 113 S CA -0.359 57.868 58.200 0.044 0.000 0.931 113 S CB 1.107 64.305 63.200 -0.004 0.000 1.093 113 S HN 0.451 nan 8.310 nan 0.000 0.488 114 T N -3.106 111.421 114.554 -0.044 0.000 3.051 114 T HA -0.064 4.294 4.350 0.013 0.000 0.269 114 T C 1.063 175.762 174.700 -0.002 0.000 1.127 114 T CA 0.931 63.009 62.100 -0.035 0.000 1.107 114 T CB -0.630 68.196 68.868 -0.069 0.000 0.898 114 T HN 0.644 nan 8.240 nan 0.000 0.517 115 c N 0.323 118.929 118.600 0.011 0.000 3.642 115 c HA 0.670 5.248 4.570 0.013 0.000 0.305 115 c C 2.037 176.159 174.090 0.055 0.000 1.492 115 c CA -0.046 56.302 56.329 0.032 0.000 1.809 115 c CB -0.764 41.762 42.510 0.026 0.000 2.639 115 c HN 0.877 nan 8.230 nan 0.000 0.672 116 G N 1.504 110.347 108.800 0.073 0.000 2.179 116 G HA2 -0.222 3.746 3.960 0.013 0.000 0.260 116 G HA3 -0.222 3.746 3.960 0.013 0.000 0.260 116 G C 0.194 175.175 174.900 0.135 0.000 0.977 116 G CA 0.576 45.738 45.100 0.104 0.000 0.641 116 G HN 0.586 nan 8.290 nan 0.000 0.533 117 S N -0.172 115.602 115.700 0.125 0.000 2.562 117 S HA 0.418 4.896 4.470 0.013 0.000 0.281 117 S C 0.045 174.810 174.600 0.274 0.000 1.333 117 S CA -0.277 58.020 58.200 0.161 0.000 1.052 117 S CB 0.851 64.113 63.200 0.102 0.000 0.884 117 S HN 0.594 nan 8.310 nan 0.000 0.506 118 Y N 3.910 124.306 120.300 0.161 0.000 2.304 118 Y HA 0.537 5.095 4.550 0.013 0.000 0.327 118 Y C -0.485 175.559 175.900 0.241 0.000 1.209 118 Y CA -0.827 57.365 58.100 0.153 0.000 1.299 118 Y CB 0.382 38.866 38.460 0.040 0.000 1.249 118 Y HN 0.575 nan 8.280 nan 0.000 0.519 119 F N 3.240 122.570 119.950 -1.032 0.000 2.665 119 F HA 0.409 4.945 4.527 0.014 0.000 0.308 119 F C -2.002 173.125 175.800 -1.121 0.000 1.112 119 F CA -1.509 55.941 58.000 -0.918 0.000 0.972 119 F CB 1.149 39.814 39.000 -0.558 0.000 1.295 119 F HN 0.430 nan 8.300 nan 0.000 0.440 120 N N 3.556 121.689 118.700 -0.945 0.000 2.664 120 N HA 0.418 5.166 4.740 0.013 0.000 0.257 120 N C -2.516 172.676 175.510 -0.531 0.000 1.108 120 N CA -2.240 50.397 53.050 -0.690 0.000 0.822 120 N CB 1.923 40.200 38.487 -0.349 0.000 1.199 120 N HN 0.290 nan 8.380 nan 0.000 0.529 121 P HA -0.067 nan 4.420 nan 0.000 0.215 121 P C 1.311 178.504 177.300 -0.179 0.000 1.157 121 P CA 1.368 64.346 63.100 -0.204 0.000 0.874 121 P CB 0.191 31.870 31.700 -0.034 0.000 0.790 122 G N -0.239 108.460 108.800 -0.169 0.000 2.440 122 G HA2 -0.271 3.697 3.960 0.013 0.000 0.218 122 G HA3 -0.271 3.697 3.960 0.013 0.000 0.218 122 G C 1.541 176.373 174.900 -0.114 0.000 1.154 122 G CA 1.418 46.443 45.100 -0.125 0.000 0.767 122 G HN 0.443 nan 8.290 nan 0.000 0.552 123 S N -0.725 114.904 115.700 -0.119 0.000 2.575 123 S HA 0.182 4.660 4.470 0.013 0.000 0.215 123 S C 1.197 175.764 174.600 -0.055 0.000 0.966 123 S CA 0.293 58.449 58.200 -0.073 0.000 0.911 123 S CB 0.166 63.342 63.200 -0.041 0.000 0.780 123 S HN 0.329 nan 8.310 nan 0.000 0.514 124 R N 0.929 121.364 120.500 -0.108 0.000 3.770 124 R HA -0.098 4.250 4.340 0.013 0.000 0.305 124 R C -1.528 174.888 176.300 0.194 0.000 1.184 124 R CA 0.900 56.970 56.100 -0.049 0.000 0.823 124 R CB -2.930 27.366 30.300 -0.007 0.000 1.285 124 R HN 0.568 nan 8.270 nan 0.000 0.499 125 D N 0.292 120.676 120.400 -0.027 0.000 2.303 125 D HA 0.380 5.028 4.640 0.013 0.000 0.236 125 D C -0.132 176.068 176.300 -0.167 0.000 1.068 125 D CA -0.142 53.908 54.000 0.084 0.000 0.830 125 D CB 0.542 41.395 40.800 0.088 0.000 1.109 125 D HN -0.068 nan 8.370 nan 0.000 0.496 126 F N 2.849 122.969 119.950 0.284 0.000 2.660 126 F HA 0.215 4.750 4.527 0.014 0.000 0.352 126 F C -1.425 174.486 175.800 0.186 0.000 1.257 126 F CA -1.597 56.545 58.000 0.236 0.000 1.200 126 F CB 1.647 40.811 39.000 0.273 0.000 1.473 126 F HN 0.145 nan 8.300 nan 0.000 0.561 127 P HA -0.242 nan 4.420 nan 0.000 0.218 127 P C 1.418 178.811 177.300 0.155 0.000 1.146 127 P CA 1.528 64.757 63.100 0.216 0.000 0.813 127 P CB 0.344 32.172 31.700 0.213 0.000 0.778 128 A N -0.393 122.514 122.820 0.145 0.000 2.067 128 A HA -0.043 4.284 4.320 0.013 0.000 0.219 128 A C 2.346 179.934 177.584 0.006 0.000 1.158 128 A CA 1.252 53.333 52.037 0.073 0.000 0.661 128 A CB -1.298 17.738 19.000 0.059 0.000 0.801 128 A HN 0.106 nan 8.150 nan 0.000 0.452 129 V N 0.446 120.339 119.914 -0.036 0.000 2.256 129 V HA 0.008 4.136 4.120 0.013 0.000 0.240 129 V C -1.394 174.646 176.094 -0.090 0.000 1.036 129 V CA 1.498 63.687 62.300 -0.184 0.000 1.008 129 V CB -1.101 30.370 31.823 -0.588 0.000 0.648 129 V HN 0.493 nan 8.190 nan 0.000 0.453 130 P HA 0.401 nan 4.420 nan 0.000 0.292 130 P C -1.954 175.453 177.300 0.180 0.000 1.300 130 P CA -0.297 62.860 63.100 0.094 0.000 0.900 130 P CB 1.811 33.611 31.700 0.167 0.000 1.139 131 Y N -0.195 120.313 120.300 0.347 0.000 2.524 131 Y HA 0.533 5.090 4.550 0.012 0.000 0.344 131 Y C 1.013 177.184 175.900 0.451 0.000 1.012 131 Y CA -0.361 57.960 58.100 0.369 0.000 1.068 131 Y CB 2.314 40.936 38.460 0.271 0.000 1.249 131 Y HN 0.508 nan 8.280 nan 0.000 0.468 132 S N -0.979 115.082 115.700 0.603 0.000 2.851 132 S HA 0.572 5.050 4.470 0.013 0.000 0.313 132 S C 1.010 175.919 174.600 0.515 0.000 1.163 132 S CA -0.295 58.207 58.200 0.503 0.000 0.850 132 S CB 1.124 64.566 63.200 0.402 0.000 1.245 132 S HN 0.823 nan 8.310 nan 0.000 0.558 133 G N -0.262 108.713 108.800 0.292 0.000 2.462 133 G HA2 -0.142 3.826 3.960 0.013 0.000 0.220 133 G HA3 -0.142 3.826 3.960 0.013 0.000 0.220 133 G C 0.716 175.663 174.900 0.079 0.000 1.121 133 G CA 0.540 45.727 45.100 0.146 0.000 0.758 133 G HN 0.754 nan 8.290 nan 0.000 0.559 134 W N 0.821 122.224 121.300 0.172 0.000 2.611 134 W HA 0.151 4.818 4.660 0.013 0.000 0.251 134 W C 1.124 177.673 176.519 0.051 0.000 1.265 134 W CA 0.359 57.760 57.345 0.094 0.000 1.295 134 W CB 0.398 29.886 29.460 0.046 0.000 1.129 134 W HN 0.117 nan 8.180 nan 0.000 0.630 135 D N -1.237 119.271 120.400 0.180 0.000 2.368 135 D HA 0.109 4.757 4.640 0.013 0.000 0.218 135 D C -0.354 175.578 176.300 -0.612 0.000 1.112 135 D CA 0.356 54.249 54.000 -0.177 0.000 0.834 135 D CB -0.126 40.521 40.800 -0.255 0.000 0.953 135 D HN 0.017 nan 8.370 nan 0.000 0.505 136 F N 0.287 120.253 119.950 0.025 0.000 2.598 136 F HA 0.317 4.852 4.527 0.013 0.000 0.327 136 F C 1.316 177.126 175.800 0.016 0.000 1.057 136 F CA -1.089 56.906 58.000 -0.009 0.000 0.957 136 F CB 0.886 39.885 39.000 -0.002 0.000 1.278 136 F HN -0.365 nan 8.300 nan 0.000 0.484 137 N N 1.010 119.836 118.700 0.209 0.000 2.362 137 N HA -0.032 4.716 4.740 0.013 0.000 0.211 137 N C 0.793 176.365 175.510 0.103 0.000 1.170 137 N CA 0.311 53.441 53.050 0.134 0.000 0.828 137 N CB -0.310 38.251 38.487 0.123 0.000 1.034 137 N HN 0.582 nan 8.380 nan 0.000 0.475 138 D N 0.625 121.085 120.400 0.101 0.000 2.126 138 D HA -0.168 4.480 4.640 0.013 0.000 0.190 138 D C 1.798 178.116 176.300 0.031 0.000 1.001 138 D CA 1.502 55.529 54.000 0.046 0.000 0.841 138 D CB -0.075 40.737 40.800 0.019 0.000 0.949 138 D HN 0.364 nan 8.370 nan 0.000 0.446 139 G N 0.595 109.414 108.800 0.031 0.000 2.421 139 G HA2 -0.230 3.738 3.960 0.013 0.000 0.217 139 G HA3 -0.230 3.738 3.960 0.013 0.000 0.217 139 G C 1.601 176.525 174.900 0.041 0.000 1.143 139 G CA 0.507 45.623 45.100 0.026 0.000 0.784 139 G HN 0.221 nan 8.290 nan 0.000 0.541 140 K N -0.367 120.068 120.400 0.058 0.000 2.062 140 K HA -0.033 4.294 4.320 0.013 0.000 0.205 140 K C 1.115 177.755 176.600 0.067 0.000 1.051 140 K CA 0.289 56.617 56.287 0.068 0.000 0.941 140 K CB -0.350 32.205 32.500 0.091 0.000 0.719 140 K HN 0.269 nan 8.250 nan 0.000 0.440 141 c N 2.448 121.085 118.600 0.062 0.000 2.634 141 c HA 0.072 4.650 4.570 0.013 0.000 0.418 141 c C 0.967 175.076 174.090 0.032 0.000 1.373 141 c CA 0.068 56.426 56.329 0.047 0.000 1.756 141 c CB -0.269 42.261 42.510 0.033 0.000 2.589 141 c HN 0.441 nan 8.230 nan 0.000 0.602 142 K N 2.571 122.988 120.400 0.028 0.000 2.358 142 K HA 0.079 4.406 4.320 0.013 0.000 0.197 142 K C 0.951 177.556 176.600 0.008 0.000 1.025 142 K CA 0.163 56.462 56.287 0.020 0.000 1.104 142 K CB 0.234 32.749 32.500 0.025 0.000 0.855 142 K HN 0.904 nan 8.250 nan 0.000 0.531 143 T N -2.498 112.057 114.554 0.001 0.000 2.898 143 T HA 0.145 4.503 4.350 0.013 0.000 0.301 143 T C 1.447 176.143 174.700 -0.007 0.000 1.049 143 T CA -0.383 61.712 62.100 -0.007 0.000 1.095 143 T CB 1.652 70.509 68.868 -0.018 0.000 0.976 143 T HN 0.154 nan 8.240 nan 0.000 0.539 144 G N 0.734 109.529 108.800 -0.008 0.000 2.448 144 G HA2 -0.168 3.800 3.960 0.013 0.000 0.219 144 G HA3 -0.168 3.800 3.960 0.013 0.000 0.219 144 G C 1.675 176.567 174.900 -0.013 0.000 1.127 144 G CA 0.762 45.856 45.100 -0.009 0.000 0.766 144 G HN 0.951 nan 8.290 nan 0.000 0.552 145 S N -1.161 114.530 115.700 -0.016 0.000 2.486 145 S HA 0.366 4.844 4.470 0.013 0.000 0.220 145 S C 1.977 176.562 174.600 -0.024 0.000 1.011 145 S CA 1.026 59.214 58.200 -0.021 0.000 0.921 145 S CB 0.116 63.302 63.200 -0.023 0.000 0.785 145 S HN 1.487 nan 8.310 nan 0.000 0.517 146 G N 0.833 109.620 108.800 -0.022 0.000 2.195 146 G HA2 -0.181 3.787 3.960 0.013 0.000 0.246 146 G HA3 -0.181 3.787 3.960 0.013 0.000 0.246 146 G C -0.350 174.532 174.900 -0.030 0.000 0.984 146 G CA 0.276 45.364 45.100 -0.021 0.000 0.633 146 G HN 0.565 nan 8.290 nan 0.000 0.525 147 D N -0.147 120.230 120.400 -0.039 0.000 2.384 147 D HA 0.585 5.233 4.640 0.013 0.000 0.250 147 D C 0.967 177.229 176.300 -0.065 0.000 1.029 147 D CA -0.657 53.309 54.000 -0.056 0.000 0.990 147 D CB 0.885 41.651 40.800 -0.057 0.000 1.175 147 D HN 0.229 nan 8.370 nan 0.000 0.532 148 I N 1.100 121.614 120.570 -0.093 0.000 2.533 148 I HA -0.015 4.162 4.170 0.013 0.000 0.284 148 I C 1.268 177.335 176.117 -0.082 0.000 1.109 148 I CA 0.641 61.859 61.300 -0.137 0.000 1.412 148 I CB 0.472 38.332 38.000 -0.234 0.000 1.396 148 I HN 0.316 nan 8.210 nan 0.000 0.543 149 E N 3.450 123.605 120.200 -0.074 0.000 2.421 149 E HA 0.077 4.435 4.350 0.013 0.000 0.209 149 E C -0.105 176.505 176.600 0.016 0.000 0.871 149 E CA 0.023 56.414 56.400 -0.015 0.000 1.064 149 E CB 0.565 30.256 29.700 -0.014 0.000 1.075 149 E HN 0.545 nan 8.360 nan 0.000 0.513 150 N N -0.364 118.318 118.700 -0.030 0.000 2.533 150 N HA 0.094 4.842 4.740 0.013 0.000 0.289 150 N C -0.920 174.575 175.510 -0.025 0.000 1.103 150 N CA -0.280 52.785 53.050 0.024 0.000 0.877 150 N CB 0.469 38.966 38.487 0.015 0.000 1.419 150 N HN -0.097 nan 8.380 nan 0.000 0.517 151 Y N 1.881 122.178 120.300 -0.004 0.000 2.639 151 Y HA 0.065 4.623 4.550 0.013 0.000 0.297 151 Y C 1.156 177.047 175.900 -0.016 0.000 1.151 151 Y CA 0.709 58.802 58.100 -0.011 0.000 1.335 151 Y CB -0.018 38.433 38.460 -0.014 0.000 0.994 151 Y HN 0.631 nan 8.280 nan 0.000 0.548 152 N N -0.445 118.314 118.700 0.098 0.000 2.461 152 N HA -0.082 4.666 4.740 0.013 0.000 0.188 152 N C -0.244 175.281 175.510 0.024 0.000 1.134 152 N CA 0.232 53.316 53.050 0.057 0.000 0.878 152 N CB 0.211 38.726 38.487 0.047 0.000 0.972 152 N HN 0.115 nan 8.380 nan 0.000 0.456 153 D N 0.124 120.522 120.400 -0.003 0.000 2.472 153 D HA 0.307 4.955 4.640 0.013 0.000 0.234 153 D C 0.637 176.906 176.300 -0.052 0.000 1.088 153 D CA -0.603 53.388 54.000 -0.015 0.000 0.882 153 D CB 0.857 41.647 40.800 -0.017 0.000 1.037 153 D HN 0.073 nan 8.370 nan 0.000 0.520 154 A N 2.864 125.661 122.820 -0.037 0.000 2.024 154 A HA -0.161 4.167 4.320 0.013 0.000 0.220 154 A C 1.985 179.467 177.584 -0.171 0.000 1.164 154 A CA 1.749 53.724 52.037 -0.104 0.000 0.643 154 A CB -0.463 18.502 19.000 -0.057 0.000 0.806 154 A HN 0.581 nan 8.150 nan 0.000 0.451 155 T N 0.472 115.026 114.554 -0.002 0.000 2.701 155 T HA -0.171 4.187 4.350 0.013 0.000 0.263 155 T C 2.127 176.840 174.700 0.021 0.000 1.040 155 T CA 1.672 63.846 62.100 0.124 0.000 1.147 155 T CB -0.334 68.672 68.868 0.231 0.000 0.865 155 T HN 0.883 nan 8.240 nan 0.000 0.426 156 Q N 0.963 120.749 119.800 -0.023 0.000 2.224 156 Q HA -0.024 4.324 4.340 0.013 0.000 0.203 156 Q C 2.127 178.050 176.000 -0.128 0.000 0.970 156 Q CA 1.081 56.852 55.803 -0.052 0.000 0.865 156 Q CB -0.727 27.973 28.738 -0.064 0.000 0.922 156 Q HN 0.303 nan 8.270 nan 0.000 0.445 157 V N 0.895 120.682 119.914 -0.211 0.000 2.490 157 V HA -0.215 3.913 4.120 0.013 0.000 0.250 157 V C 2.007 178.020 176.094 -0.134 0.000 1.061 157 V CA 2.011 64.157 62.300 -0.256 0.000 1.064 157 V CB -0.413 31.209 31.823 -0.334 0.000 0.670 157 V HN 0.285 nan 8.190 nan 0.000 0.461 158 R N -0.327 120.014 120.500 -0.265 0.000 2.175 158 R HA 0.078 4.426 4.340 0.013 0.000 0.202 158 R C 1.554 177.820 176.300 -0.056 0.000 1.018 158 R CA 0.734 56.637 56.100 -0.330 0.000 1.029 158 R CB -0.235 29.390 30.300 -1.125 0.000 0.959 158 R HN 0.437 nan 8.270 nan 0.000 0.480 159 D N -1.255 119.170 120.400 0.042 0.000 2.379 159 D HA 0.115 4.763 4.640 0.013 0.000 0.208 159 D C -0.032 176.309 176.300 0.068 0.000 1.065 159 D CA 0.246 54.322 54.000 0.127 0.000 0.848 159 D CB 0.312 41.229 40.800 0.196 0.000 0.949 159 D HN 0.063 nan 8.370 nan 0.000 0.509 160 c N 0.678 119.287 118.600 0.015 0.000 2.407 160 c HA 0.485 5.063 4.570 0.013 0.000 0.366 160 c C 0.662 174.731 174.090 -0.035 0.000 1.213 160 c CA -1.033 55.291 56.329 -0.009 0.000 2.011 160 c CB 1.422 43.910 42.510 -0.037 0.000 2.306 160 c HN 0.060 nan 8.230 nan 0.000 0.527 161 R N 1.156 121.629 120.500 -0.045 0.000 2.370 161 R HA 0.268 4.616 4.340 0.013 0.000 0.309 161 R C -0.529 175.684 176.300 -0.146 0.000 1.059 161 R CA -0.411 55.643 56.100 -0.078 0.000 0.981 161 R CB 0.130 30.393 30.300 -0.063 0.000 0.972 161 R HN 0.472 nan 8.270 nan 0.000 0.437 162 L N 4.886 125.969 121.223 -0.234 0.000 2.456 162 L HA -0.011 4.337 4.340 0.013 0.000 0.277 162 L C 0.410 177.130 176.870 -0.250 0.000 1.124 162 L CA 0.824 55.463 54.840 -0.334 0.000 0.880 162 L CB 0.134 41.850 42.059 -0.572 0.000 1.192 162 L HN 0.942 nan 8.230 nan 0.000 0.463 163 T N 1.508 115.961 114.554 -0.168 0.000 3.852 163 T HA -0.197 4.161 4.350 0.013 0.000 0.361 163 T C 1.123 175.737 174.700 -0.145 0.000 0.759 163 T CA 1.173 63.186 62.100 -0.145 0.000 1.899 163 T CB -2.497 66.271 68.868 -0.168 0.000 1.822 163 T HN 2.342 nan 8.240 nan 0.000 0.778 164 G N -1.179 107.547 108.800 -0.123 0.000 2.179 164 G HA2 -0.199 3.769 3.960 0.013 0.000 0.260 164 G HA3 -0.199 3.769 3.960 0.013 0.000 0.260 164 G C 0.024 174.865 174.900 -0.098 0.000 0.977 164 G CA -0.065 44.976 45.100 -0.098 0.000 0.641 164 G HN 0.932 nan 8.290 nan 0.000 0.533 165 L N 1.377 122.511 121.223 -0.149 0.000 2.477 165 L HA 0.344 4.692 4.340 0.013 0.000 0.272 165 L C 1.412 178.257 176.870 -0.041 0.000 1.157 165 L CA -0.228 54.528 54.840 -0.141 0.000 0.889 165 L CB 0.383 42.197 42.059 -0.409 0.000 1.158 165 L HN 0.223 nan 8.230 nan 0.000 0.473 166 L N 3.731 124.958 121.223 0.007 0.000 2.628 166 L HA -0.099 4.249 4.340 0.013 0.000 0.274 166 L C 0.353 177.351 176.870 0.213 0.000 1.209 166 L CA 0.275 55.124 54.840 0.014 0.000 0.930 166 L CB -0.107 41.826 42.059 -0.210 0.000 1.183 166 L HN 0.564 nan 8.230 nan 0.000 0.492 167 D N 3.985 124.526 120.400 0.234 0.000 2.313 167 D HA 0.335 4.983 4.640 0.013 0.000 0.239 167 D C -0.240 176.205 176.300 0.241 0.000 1.142 167 D CA -0.304 53.829 54.000 0.222 0.000 0.847 167 D CB 0.802 41.679 40.800 0.128 0.000 1.082 167 D HN 0.237 nan 8.370 nan 0.000 0.480 168 L N 2.359 123.619 121.223 0.061 0.000 2.456 168 L HA 0.279 4.627 4.340 0.013 0.000 0.272 168 L C 0.740 177.540 176.870 -0.115 0.000 1.189 168 L CA -0.639 54.055 54.840 -0.243 0.000 0.846 168 L CB 0.810 42.660 42.059 -0.347 0.000 1.111 168 L HN 0.475 nan 8.230 nan 0.000 0.475 169 A N 5.067 127.786 122.820 -0.169 0.000 2.990 169 A HA 0.293 4.620 4.320 0.013 0.000 0.282 169 A C 1.050 178.625 177.584 -0.015 0.000 1.688 169 A CA -0.350 51.669 52.037 -0.030 0.000 1.391 169 A CB -0.563 18.435 19.000 -0.004 0.000 1.112 169 A HN 0.827 nan 8.150 nan 0.000 0.588 170 L N 0.895 122.133 121.223 0.025 0.000 2.633 170 L HA -0.102 4.246 4.340 0.013 0.000 0.235 170 L C 2.455 179.354 176.870 0.049 0.000 1.163 170 L CA 0.949 55.812 54.840 0.038 0.000 0.859 170 L CB -0.245 41.860 42.059 0.076 0.000 0.973 170 L HN 0.848 nan 8.230 nan 0.000 0.451 171 E N 1.054 121.283 120.200 0.048 0.000 2.385 171 E HA -0.060 4.297 4.350 0.013 0.000 0.194 171 E C 0.348 176.961 176.600 0.022 0.000 1.013 171 E CA 0.129 56.541 56.400 0.020 0.000 0.866 171 E CB 0.130 29.824 29.700 -0.010 0.000 0.832 171 E HN 0.368 nan 8.360 nan 0.000 0.500 172 K N 1.542 121.966 120.400 0.040 0.000 2.350 172 K HA 0.017 4.345 4.320 0.013 0.000 0.279 172 K C 0.252 176.891 176.600 0.065 0.000 1.027 172 K CA 0.266 56.592 56.287 0.065 0.000 0.969 172 K CB 1.006 33.570 32.500 0.106 0.000 0.954 172 K HN -0.066 nan 8.250 nan 0.000 0.474 173 D N 1.790 122.231 120.400 0.068 0.000 2.178 173 D HA -0.214 4.433 4.640 0.013 0.000 0.202 173 D C 1.480 177.827 176.300 0.077 0.000 0.974 173 D CA 1.227 55.259 54.000 0.054 0.000 0.841 173 D CB 0.076 40.904 40.800 0.048 0.000 0.953 173 D HN 0.619 nan 8.370 nan 0.000 0.478 174 Y N 0.405 120.721 120.300 0.026 0.000 2.145 174 Y HA -0.180 4.378 4.550 0.014 0.000 0.286 174 Y C 2.056 178.009 175.900 0.088 0.000 1.145 174 Y CA 1.460 59.589 58.100 0.048 0.000 1.148 174 Y CB -0.552 37.943 38.460 0.057 0.000 0.981 174 Y HN -0.082 nan 8.280 nan 0.000 0.507 175 V N 0.946 120.876 119.914 0.028 0.000 2.343 175 V HA -0.299 3.829 4.120 0.013 0.000 0.247 175 V C 2.421 178.485 176.094 -0.049 0.000 1.051 175 V CA 2.266 64.570 62.300 0.006 0.000 1.036 175 V CB -0.646 31.180 31.823 0.005 0.000 0.654 175 V HN 0.339 nan 8.190 nan 0.000 0.451 176 R N 0.061 120.536 120.500 -0.042 0.000 2.091 176 R HA -0.148 4.200 4.340 0.013 0.000 0.238 176 R C 2.559 178.799 176.300 -0.100 0.000 1.136 176 R CA 1.797 57.863 56.100 -0.056 0.000 0.959 176 R CB -0.516 29.766 30.300 -0.031 0.000 0.856 176 R HN 0.454 nan 8.270 nan 0.000 0.437 177 S N 0.529 116.158 115.700 -0.118 0.000 2.383 177 S HA -0.056 4.421 4.470 0.013 0.000 0.227 177 S C 1.666 176.148 174.600 -0.196 0.000 1.026 177 S CA 0.966 59.083 58.200 -0.138 0.000 0.981 177 S CB 0.037 63.173 63.200 -0.107 0.000 0.818 177 S HN 0.186 nan 8.310 nan 0.000 0.472 178 K N 1.371 121.603 120.400 -0.281 0.000 2.097 178 K HA 0.135 4.463 4.320 0.013 0.000 0.205 178 K C 1.897 178.337 176.600 -0.267 0.000 1.050 178 K CA 0.807 56.928 56.287 -0.277 0.000 0.938 178 K CB -0.585 31.698 32.500 -0.361 0.000 0.718 178 K HN 0.404 nan 8.250 nan 0.000 0.442 179 I N 0.922 121.354 120.570 -0.230 0.000 2.252 179 I HA -0.227 3.951 4.170 0.013 0.000 0.245 179 I C 2.372 178.324 176.117 -0.276 0.000 1.102 179 I CA 1.058 62.171 61.300 -0.311 0.000 1.385 179 I CB -0.359 37.538 38.000 -0.171 0.000 1.064 179 I HN 0.019 nan 8.210 nan 0.000 0.414 180 A N 0.298 122.985 122.820 -0.222 0.000 1.933 180 A HA -0.262 4.066 4.320 0.013 0.000 0.218 180 A C 2.303 179.755 177.584 -0.221 0.000 1.175 180 A CA 1.856 53.757 52.037 -0.227 0.000 0.628 180 A CB -0.623 18.276 19.000 -0.168 0.000 0.814 180 A HN 0.517 nan 8.150 nan 0.000 0.444 181 E N -1.417 118.679 120.200 -0.173 0.000 2.077 181 E HA -0.259 4.099 4.350 0.013 0.000 0.193 181 E C 1.848 178.400 176.600 -0.080 0.000 0.989 181 E CA 1.618 57.948 56.400 -0.116 0.000 0.800 181 E CB -0.362 29.282 29.700 -0.094 0.000 0.746 181 E HN 0.717 nan 8.360 nan 0.000 0.452 182 Y N 0.846 120.970 120.300 -0.294 0.000 2.163 182 Y HA -0.142 4.417 4.550 0.015 0.000 0.288 182 Y C 2.048 177.834 175.900 -0.189 0.000 1.136 182 Y CA 1.922 59.854 58.100 -0.281 0.000 1.147 182 Y CB -0.323 37.730 38.460 -0.679 0.000 0.987 182 Y HN 0.022 nan 8.280 nan 0.000 0.509 183 M N 0.084 119.375 119.600 -0.514 0.000 2.175 183 M HA -0.190 4.298 4.480 0.013 0.000 0.264 183 M C 1.736 177.866 176.300 -0.282 0.000 1.063 183 M CA 1.408 56.353 55.300 -0.592 0.000 1.119 183 M CB -0.349 31.781 32.600 -0.783 0.000 1.377 183 M HN 0.232 nan 8.290 nan 0.000 0.415 184 N N -0.339 118.189 118.700 -0.287 0.000 2.188 184 N HA -0.170 4.578 4.740 0.013 0.000 0.184 184 N C 1.600 177.043 175.510 -0.112 0.000 1.018 184 N CA 1.074 53.922 53.050 -0.337 0.000 0.858 184 N CB -0.607 37.494 38.487 -0.644 0.000 0.989 184 N HN 0.540 nan 8.380 nan 0.000 0.426 185 H N 1.057 120.050 119.070 -0.128 0.000 2.319 185 H HA -0.033 4.531 4.556 0.014 0.000 0.299 185 H C 2.023 177.348 175.328 -0.005 0.000 1.092 185 H CA 1.130 57.159 56.048 -0.032 0.000 1.302 185 H CB -0.005 29.750 29.762 -0.012 0.000 1.373 185 H HN 0.096 nan 8.280 nan 0.000 0.497 186 L N 0.461 121.550 121.223 -0.224 0.000 2.012 186 L HA -0.219 4.129 4.340 0.013 0.000 0.210 186 L C 2.864 179.676 176.870 -0.097 0.000 1.073 186 L CA 1.149 55.869 54.840 -0.201 0.000 0.748 186 L CB -0.385 41.596 42.059 -0.129 0.000 0.891 186 L HN 0.331 nan 8.230 nan 0.000 0.431 187 I N -0.101 120.458 120.570 -0.019 0.000 2.127 187 I HA -0.317 3.861 4.170 0.013 0.000 0.241 187 I C 2.116 178.256 176.117 0.039 0.000 1.075 187 I CA 1.362 62.658 61.300 -0.006 0.000 1.334 187 I CB -0.463 37.555 38.000 0.031 0.000 1.040 187 I HN 0.279 nan 8.210 nan 0.000 0.405 188 D N 0.973 121.418 120.400 0.074 0.000 2.182 188 D HA -0.157 4.491 4.640 0.013 0.000 0.201 188 D C 1.940 178.319 176.300 0.130 0.000 0.986 188 D CA 1.395 55.477 54.000 0.137 0.000 0.847 188 D CB -0.239 40.669 40.800 0.180 0.000 0.942 188 D HN 0.572 nan 8.370 nan 0.000 0.467 189 I N -4.276 116.324 120.570 0.050 0.000 3.684 189 I HA 0.330 4.508 4.170 0.013 0.000 0.304 189 I C 1.286 177.500 176.117 0.162 0.000 1.278 189 I CA 0.586 61.942 61.300 0.094 0.000 1.272 189 I CB 0.352 38.336 38.000 -0.026 0.000 1.029 189 I HN 0.010 nan 8.210 nan 0.000 0.458 190 G N 1.504 110.384 108.800 0.133 0.000 2.318 190 G HA2 -0.174 3.794 3.960 0.013 0.000 0.172 190 G HA3 -0.174 3.794 3.960 0.013 0.000 0.172 190 G C 0.248 175.094 174.900 -0.090 0.000 1.002 190 G CA -0.133 45.022 45.100 0.091 0.000 0.697 190 G HN 0.574 nan 8.290 nan 0.000 0.483 191 V N -0.205 119.590 119.914 -0.198 0.000 2.740 191 V HA 0.700 4.828 4.120 0.013 0.000 0.303 191 V C 1.320 177.145 176.094 -0.448 0.000 1.054 191 V CA 0.940 63.017 62.300 -0.371 0.000 1.106 191 V CB 1.330 32.882 31.823 -0.451 0.000 0.957 191 V HN 1.387 nan 8.190 nan 0.000 0.486 192 A N 3.199 125.685 122.820 -0.557 0.000 2.218 192 A HA 0.722 5.050 4.320 0.013 0.000 0.209 192 A C 1.211 178.602 177.584 -0.321 0.000 1.168 192 A CA 0.733 52.437 52.037 -0.556 0.000 0.804 192 A CB -0.584 18.152 19.000 -0.439 0.000 0.834 192 A HN 2.072 nan 8.150 nan 0.000 0.482 193 G N -2.090 106.462 108.800 -0.414 0.000 2.321 193 G HA2 0.477 4.445 3.960 0.013 0.000 0.296 193 G HA3 0.477 4.445 3.960 0.013 0.000 0.296 193 G C -1.528 173.033 174.900 -0.565 0.000 1.287 193 G CA -0.729 44.290 45.100 -0.134 0.000 0.846 193 G HN 0.210 nan 8.290 nan 0.000 0.508 194 F N -0.601 119.362 119.950 0.021 0.000 2.613 194 F HA 0.714 5.250 4.527 0.014 0.000 0.310 194 F C 0.193 175.648 175.800 -0.575 0.000 1.085 194 F CA -0.873 57.024 58.000 -0.171 0.000 0.945 194 F CB 2.496 41.387 39.000 -0.183 0.000 1.298 194 F HN 0.520 nan 8.300 nan 0.000 0.455 195 R N 2.710 122.935 120.500 -0.458 0.000 2.255 195 R HA 0.581 4.929 4.340 0.013 0.000 0.326 195 R C -1.611 174.519 176.300 -0.284 0.000 0.986 195 R CA -0.417 55.158 56.100 -0.876 0.000 0.847 195 R CB 0.585 30.535 30.300 -0.584 0.000 1.111 195 R HN 0.795 nan 8.270 nan 0.000 0.452 196 L N 4.720 125.800 121.223 -0.239 0.000 2.282 196 L HA 0.183 4.531 4.340 0.013 0.000 0.287 196 L C 0.014 176.876 176.870 -0.014 0.000 1.075 196 L CA -0.599 54.188 54.840 -0.088 0.000 0.839 196 L CB 0.866 42.877 42.059 -0.081 0.000 1.219 196 L HN 0.694 nan 8.230 nan 0.000 0.434 197 D N 3.524 123.961 120.400 0.062 0.000 2.443 197 D HA 0.235 4.883 4.640 0.013 0.000 0.239 197 D C 0.913 177.303 176.300 0.150 0.000 1.136 197 D CA 0.678 54.770 54.000 0.154 0.000 0.879 197 D CB 0.904 41.869 40.800 0.276 0.000 1.195 197 D HN 0.724 nan 8.370 nan 0.000 0.443 198 A N 2.769 125.699 122.820 0.184 0.000 2.745 198 A HA -0.241 4.087 4.320 0.013 0.000 0.296 198 A C 1.804 179.469 177.584 0.134 0.000 1.500 198 A CA 1.177 53.362 52.037 0.248 0.000 0.766 198 A CB -2.034 17.195 19.000 0.382 0.000 1.030 198 A HN 0.449 nan 8.150 nan 0.000 0.489 199 S N -0.545 115.148 115.700 -0.012 0.000 2.399 199 S HA -0.143 4.335 4.470 0.013 0.000 0.231 199 S C 1.829 176.282 174.600 -0.245 0.000 1.022 199 S CA 1.423 59.549 58.200 -0.123 0.000 0.983 199 S CB -0.138 62.908 63.200 -0.256 0.000 0.803 199 S HN 0.864 nan 8.310 nan 0.000 0.480 200 K N 0.751 120.939 120.400 -0.353 0.000 2.211 200 K HA -0.154 4.174 4.320 0.013 0.000 0.204 200 K C 1.036 177.415 176.600 -0.369 0.000 1.047 200 K CA 1.189 57.249 56.287 -0.377 0.000 0.935 200 K CB -0.131 32.106 32.500 -0.437 0.000 0.728 200 K HN 0.458 nan 8.250 nan 0.000 0.452 201 H N -0.463 118.590 119.070 -0.027 0.000 2.533 201 H HA 0.178 4.742 4.556 0.013 0.000 0.271 201 H C 0.073 175.356 175.328 -0.075 0.000 1.000 201 H CA 0.356 56.369 56.048 -0.058 0.000 1.149 201 H CB 0.065 29.828 29.762 0.002 0.000 1.375 201 H HN 0.184 nan 8.280 nan 0.000 0.582 202 M N -0.305 119.312 119.600 0.029 0.000 2.535 202 M HA 0.191 4.679 4.480 0.013 0.000 0.314 202 M C -0.948 175.381 176.300 0.049 0.000 1.153 202 M CA -0.851 54.484 55.300 0.058 0.000 0.924 202 M CB 2.307 34.989 32.600 0.137 0.000 1.710 202 M HN -0.018 nan 8.290 nan 0.000 0.451 203 W N 2.487 123.844 121.300 0.095 0.000 2.210 203 W HA 0.203 4.871 4.660 0.012 0.000 0.330 203 W C -1.757 174.752 176.519 -0.016 0.000 1.334 203 W CA -0.865 56.492 57.345 0.021 0.000 1.227 203 W CB -0.194 29.263 29.460 -0.004 0.000 1.178 203 W HN 0.497 nan 8.180 nan 0.000 0.560 204 P HA -0.217 nan 4.420 nan 0.000 0.216 204 P C 1.689 179.013 177.300 0.039 0.000 1.150 204 P CA 2.493 65.513 63.100 -0.133 0.000 0.843 204 P CB 0.096 31.567 31.700 -0.382 0.000 0.787 205 G N -0.911 107.941 108.800 0.086 0.000 2.443 205 G HA2 -0.200 3.768 3.960 0.013 0.000 0.219 205 G HA3 -0.200 3.768 3.960 0.013 0.000 0.219 205 G C 1.241 176.182 174.900 0.068 0.000 1.131 205 G CA 0.613 45.746 45.100 0.055 0.000 0.775 205 G HN 0.182 nan 8.290 nan 0.000 0.547 206 D N 0.610 121.091 120.400 0.135 0.000 2.123 206 D HA -0.010 4.638 4.640 0.013 0.000 0.200 206 D C 2.595 178.942 176.300 0.078 0.000 0.976 206 D CA 0.259 54.326 54.000 0.112 0.000 0.831 206 D CB -0.073 40.838 40.800 0.186 0.000 0.974 206 D HN 0.325 nan 8.370 nan 0.000 0.469 207 I N 1.026 121.658 120.570 0.102 0.000 2.163 207 I HA -0.250 3.928 4.170 0.013 0.000 0.243 207 I C 2.499 178.636 176.117 0.032 0.000 1.085 207 I CA 0.983 62.325 61.300 0.070 0.000 1.347 207 I CB -0.222 37.853 38.000 0.125 0.000 1.044 207 I HN -0.052 nan 8.210 nan 0.000 0.408 208 K N 1.710 122.135 120.400 0.042 0.000 2.063 208 K HA -0.211 4.117 4.320 0.013 0.000 0.208 208 K C 2.098 178.700 176.600 0.004 0.000 1.048 208 K CA 1.952 58.252 56.287 0.022 0.000 0.928 208 K CB -0.232 32.285 32.500 0.027 0.000 0.713 208 K HN 0.323 nan 8.250 nan 0.000 0.442 209 A N 1.137 123.961 122.820 0.006 0.000 1.972 209 A HA -0.101 4.227 4.320 0.013 0.000 0.219 209 A C 2.282 179.853 177.584 -0.022 0.000 1.169 209 A CA 1.304 53.338 52.037 -0.005 0.000 0.635 209 A CB -0.392 18.607 19.000 -0.001 0.000 0.810 209 A HN 0.349 nan 8.150 nan 0.000 0.446 210 I N -0.457 120.095 120.570 -0.031 0.000 2.286 210 I HA -0.193 3.985 4.170 0.013 0.000 0.245 210 I C 2.205 178.270 176.117 -0.086 0.000 1.104 210 I CA 0.859 62.119 61.300 -0.067 0.000 1.397 210 I CB -0.284 37.666 38.000 -0.082 0.000 1.072 210 I HN 0.267 nan 8.210 nan 0.000 0.417 211 L N 0.297 121.477 121.223 -0.070 0.000 2.131 211 L HA -0.224 4.124 4.340 0.013 0.000 0.210 211 L C 1.910 178.751 176.870 -0.049 0.000 1.092 211 L CA 1.040 55.836 54.840 -0.073 0.000 0.759 211 L CB -0.737 41.289 42.059 -0.055 0.000 0.903 211 L HN 0.260 nan 8.230 nan 0.000 0.435 212 D N 0.500 120.881 120.400 -0.031 0.000 2.263 212 D HA -0.146 4.501 4.640 0.013 0.000 0.208 212 D C 1.928 178.221 176.300 -0.012 0.000 0.971 212 D CA 1.141 55.132 54.000 -0.015 0.000 0.867 212 D CB 0.049 40.844 40.800 -0.008 0.000 0.929 212 D HN 0.332 nan 8.370 nan 0.000 0.492 213 K N -0.322 120.059 120.400 -0.032 0.000 2.393 213 K HA 0.150 4.478 4.320 0.013 0.000 0.193 213 K C 0.587 177.164 176.600 -0.039 0.000 1.026 213 K CA -0.052 56.218 56.287 -0.028 0.000 1.064 213 K CB 0.643 33.109 32.500 -0.057 0.000 0.833 213 K HN 0.099 nan 8.250 nan 0.000 0.521 214 L N 1.436 122.624 121.223 -0.059 0.000 2.395 214 L HA 0.164 4.512 4.340 0.013 0.000 0.269 214 L C 0.618 177.521 176.870 0.055 0.000 1.133 214 L CA -0.387 54.403 54.840 -0.083 0.000 0.812 214 L CB 0.456 42.458 42.059 -0.096 0.000 1.125 214 L HN 0.197 nan 8.230 nan 0.000 0.452 215 H N 0.813 119.872 119.070 -0.018 0.000 2.581 215 H HA 0.189 4.753 4.556 0.012 0.000 0.369 215 H C -0.237 175.083 175.328 -0.014 0.000 1.351 215 H CA -1.072 54.971 56.048 -0.009 0.000 1.434 215 H CB 0.696 30.459 29.762 0.001 0.000 1.558 215 H HN 0.530 nan 8.280 nan 0.000 0.608 216 N N 0.374 119.153 118.700 0.132 0.000 2.445 216 N HA 0.121 4.868 4.740 0.013 0.000 0.264 216 N C -0.113 175.418 175.510 0.036 0.000 1.227 216 N CA -0.398 52.680 53.050 0.047 0.000 0.963 216 N CB 0.770 39.274 38.487 0.029 0.000 1.188 216 N HN 0.300 nan 8.380 nan 0.000 0.491 217 L N 0.949 122.137 121.223 -0.060 0.000 2.482 217 L HA 0.036 4.384 4.340 0.013 0.000 0.273 217 L C 1.344 178.265 176.870 0.084 0.000 1.228 217 L CA -0.304 54.450 54.840 -0.144 0.000 0.827 217 L CB 0.083 41.750 42.059 -0.652 0.000 1.099 217 L HN 0.498 nan 8.230 nan 0.000 0.494 218 N N 1.168 120.001 118.700 0.221 0.000 2.315 218 N HA -0.113 4.635 4.740 0.013 0.000 0.270 218 N C 0.966 176.676 175.510 0.334 0.000 1.329 218 N CA 0.396 53.639 53.050 0.322 0.000 0.860 218 N CB 0.799 39.581 38.487 0.493 0.000 1.095 218 N HN 0.679 nan 8.380 nan 0.000 0.487 219 S N 2.953 118.747 115.700 0.158 0.000 2.547 219 S HA -0.027 4.451 4.470 0.013 0.000 0.235 219 S C 1.127 175.742 174.600 0.025 0.000 0.980 219 S CA 0.254 58.516 58.200 0.103 0.000 0.941 219 S CB 0.081 63.307 63.200 0.043 0.000 0.763 219 S HN 0.565 nan 8.310 nan 0.000 0.532 220 N N 0.289 118.955 118.700 -0.056 0.000 2.333 220 N HA 0.069 4.816 4.740 0.013 0.000 0.178 220 N C 0.797 176.129 175.510 -0.297 0.000 1.018 220 N CA 0.830 53.719 53.050 -0.268 0.000 0.882 220 N CB -0.107 38.057 38.487 -0.539 0.000 0.984 220 N HN 0.576 nan 8.380 nan 0.000 0.434 221 W N -0.264 120.979 121.300 -0.095 0.000 2.915 221 W HA 0.306 4.973 4.660 0.013 0.000 0.276 221 W C -0.115 176.077 176.519 -0.544 0.000 1.215 221 W CA -0.175 56.956 57.345 -0.358 0.000 1.514 221 W CB 0.070 29.195 29.460 -0.558 0.000 1.017 221 W HN -0.168 nan 8.180 nan 0.000 0.598 222 F N 0.464 120.520 119.950 0.176 0.000 2.561 222 F HA 0.452 4.982 4.527 0.005 0.000 0.321 222 F C -1.935 173.896 175.800 0.051 0.000 1.065 222 F CA -2.704 55.352 58.000 0.094 0.000 0.934 222 F CB 0.112 39.157 39.000 0.075 0.000 1.215 222 F HN -0.462 nan 8.300 nan 0.000 0.471 223 P HA 0.162 nan 4.420 nan 0.000 0.269 223 P C -0.886 176.483 177.300 0.116 0.000 1.209 223 P CA -0.300 62.875 63.100 0.125 0.000 0.776 223 P CB 0.441 32.202 31.700 0.101 0.000 0.876 224 A N 2.422 125.285 122.820 0.072 0.000 2.531 224 A HA 0.402 4.730 4.320 0.013 0.000 0.236 224 A C 1.509 179.122 177.584 0.048 0.000 1.062 224 A CA 0.733 52.803 52.037 0.054 0.000 0.760 224 A CB -1.344 17.675 19.000 0.032 0.000 0.995 224 A HN 0.904 nan 8.150 nan 0.000 0.501 225 G N 1.515 110.338 108.800 0.038 0.000 2.159 225 G HA2 -0.210 3.758 3.960 0.013 0.000 0.256 225 G HA3 -0.210 3.758 3.960 0.013 0.000 0.256 225 G C 0.437 175.352 174.900 0.025 0.000 0.977 225 G CA 0.394 45.511 45.100 0.028 0.000 0.652 225 G HN 1.216 nan 8.290 nan 0.000 0.531 226 S N 0.830 116.548 115.700 0.029 0.000 2.531 226 S HA 0.432 4.910 4.470 0.013 0.000 0.279 226 S C 0.524 175.099 174.600 -0.042 0.000 1.305 226 S CA 0.091 58.290 58.200 -0.001 0.000 1.058 226 S CB 1.107 64.306 63.200 -0.002 0.000 0.899 226 S HN 0.459 nan 8.310 nan 0.000 0.493 227 K N 3.728 124.106 120.400 -0.038 0.000 2.138 227 K HA 0.391 4.719 4.320 0.013 0.000 0.263 227 K C -2.516 174.055 176.600 -0.048 0.000 0.965 227 K CA -2.256 54.009 56.287 -0.037 0.000 0.868 227 K CB 0.864 33.349 32.500 -0.026 0.000 1.083 227 K HN 0.347 nan 8.250 nan 0.000 0.443 228 P HA -0.095 nan 4.420 nan 0.000 0.268 228 P C -0.577 176.788 177.300 0.108 0.000 1.204 228 P CA -0.099 63.008 63.100 0.011 0.000 0.768 228 P CB 0.316 32.084 31.700 0.113 0.000 0.842 229 F N 4.911 124.852 119.950 -0.014 0.000 2.538 229 F HA 0.208 4.756 4.527 0.035 0.000 0.371 229 F C -0.132 175.720 175.800 0.086 0.000 1.087 229 F CA -0.449 57.559 58.000 0.014 0.000 1.250 229 F CB -0.008 39.027 39.000 0.059 0.000 1.110 229 F HN 0.130 nan 8.300 nan 0.000 0.570 230 I N 8.550 128.914 120.570 -0.343 0.000 2.439 230 I HA 0.176 4.354 4.170 0.013 0.000 0.285 230 I C -1.267 174.592 176.117 -0.430 0.000 1.021 230 I CA -0.748 60.362 61.300 -0.317 0.000 1.091 230 I CB 1.113 39.020 38.000 -0.155 0.000 1.242 230 I HN 0.550 nan 8.210 nan 0.000 0.439 231 Y N 3.499 123.486 120.300 -0.522 0.000 2.326 231 Y HA 0.693 5.255 4.550 0.021 0.000 0.329 231 Y C -0.463 175.348 175.900 -0.148 0.000 0.973 231 Y CA -1.238 56.644 58.100 -0.364 0.000 1.162 231 Y CB 0.756 38.964 38.460 -0.420 0.000 1.147 231 Y HN 0.484 nan 8.280 nan 0.000 0.456 232 Q N 2.698 122.505 119.800 0.012 0.000 2.256 232 Q HA 0.182 4.530 4.340 0.013 0.000 0.254 232 Q C -0.550 175.459 176.000 0.016 0.000 0.916 232 Q CA -0.649 55.134 55.803 -0.033 0.000 0.932 232 Q CB 1.831 30.537 28.738 -0.054 0.000 1.207 232 Q HN 0.761 nan 8.270 nan 0.000 0.426 233 E N 2.906 123.117 120.200 0.018 0.000 2.104 233 E HA 0.207 4.565 4.350 0.013 0.000 0.278 233 E C -1.351 175.265 176.600 0.027 0.000 1.127 233 E CA -0.238 56.240 56.400 0.130 0.000 0.897 233 E CB 0.474 30.268 29.700 0.157 0.000 1.043 233 E HN 0.314 nan 8.360 nan 0.000 0.410 234 V N 7.120 127.086 119.914 0.088 0.000 2.524 234 V HA 0.267 4.395 4.120 0.013 0.000 0.297 234 V C -0.103 176.045 176.094 0.090 0.000 1.035 234 V CA -0.649 61.615 62.300 -0.059 0.000 0.867 234 V CB 1.540 33.234 31.823 -0.214 0.000 1.004 234 V HN 0.641 nan 8.190 nan 0.000 0.426 235 I N 4.046 124.554 120.570 -0.103 0.000 2.269 235 I HA 0.301 4.479 4.170 0.013 0.000 0.293 235 I C -0.318 175.748 176.117 -0.085 0.000 1.106 235 I CA 0.190 61.355 61.300 -0.225 0.000 1.248 235 I CB 0.512 38.184 38.000 -0.546 0.000 1.444 235 I HN 0.539 nan 8.210 nan 0.000 0.497 236 D N 7.343 127.764 120.400 0.036 0.000 2.461 236 D HA 0.277 4.925 4.640 0.013 0.000 0.240 236 D C 0.254 176.586 176.300 0.054 0.000 1.094 236 D CA -0.331 53.689 54.000 0.033 0.000 0.868 236 D CB 1.117 41.953 40.800 0.060 0.000 1.062 236 D HN 0.407 nan 8.370 nan 0.000 0.530 237 L N 2.835 124.071 121.223 0.022 0.000 2.700 237 L HA 0.348 4.695 4.340 0.013 0.000 0.234 237 L C 1.648 178.542 176.870 0.040 0.000 1.156 237 L CA 0.193 55.057 54.840 0.040 0.000 0.946 237 L CB 0.110 42.179 42.059 0.017 0.000 1.216 237 L HN 0.717 nan 8.230 nan 0.000 0.493 238 G N 0.149 108.970 108.800 0.035 0.000 2.234 238 G HA2 -0.254 3.714 3.960 0.013 0.000 0.235 238 G HA3 -0.254 3.714 3.960 0.013 0.000 0.235 238 G C 0.829 175.738 174.900 0.017 0.000 0.997 238 G CA -0.043 45.075 45.100 0.030 0.000 0.623 238 G HN 0.464 nan 8.290 nan 0.000 0.514 239 G N 0.345 109.150 108.800 0.009 0.000 3.820 239 G HA2 0.573 4.541 3.960 0.013 0.000 0.293 239 G HA3 0.573 4.541 3.960 0.013 0.000 0.293 239 G C 0.096 175.004 174.900 0.013 0.000 1.152 239 G CA 0.481 45.586 45.100 0.007 0.000 0.921 239 G HN 0.513 nan 8.290 nan 0.000 0.544 240 E N -0.231 119.980 120.200 0.019 0.000 2.369 240 E HA 0.272 4.630 4.350 0.013 0.000 0.270 240 E C -1.732 174.885 176.600 0.029 0.000 0.909 240 E CA -1.925 54.495 56.400 0.034 0.000 0.775 240 E CB 2.719 32.451 29.700 0.052 0.000 1.270 240 E HN -0.125 nan 8.360 nan 0.000 0.445 241 P HA -0.082 nan 4.420 nan 0.000 0.218 241 P C 0.338 177.647 177.300 0.015 0.000 1.149 241 P CA 1.079 64.191 63.100 0.020 0.000 0.817 241 P CB 0.383 32.095 31.700 0.020 0.000 0.785 242 I N 1.044 121.626 120.570 0.021 0.000 2.452 242 I HA 0.095 4.273 4.170 0.013 0.000 0.287 242 I C 0.794 176.936 176.117 0.042 0.000 1.079 242 I CA -0.065 61.252 61.300 0.028 0.000 1.387 242 I CB 0.346 38.364 38.000 0.030 0.000 1.404 242 I HN -0.208 nan 8.210 nan 0.000 0.522 243 K N 4.210 124.633 120.400 0.038 0.000 2.203 243 K HA 0.287 4.615 4.320 0.013 0.000 0.251 243 K C 0.859 177.494 176.600 0.058 0.000 0.944 243 K CA -0.488 55.812 56.287 0.020 0.000 0.829 243 K CB 1.851 34.331 32.500 -0.033 0.000 1.125 243 K HN 0.634 nan 8.250 nan 0.000 0.430 244 S N -0.088 115.638 115.700 0.044 0.000 2.442 244 S HA -0.174 4.304 4.470 0.013 0.000 0.236 244 S C 1.676 176.184 174.600 -0.152 0.000 1.007 244 S CA 1.552 59.803 58.200 0.084 0.000 0.965 244 S CB -0.317 62.958 63.200 0.125 0.000 0.773 244 S HN 0.621 nan 8.310 nan 0.000 0.504 245 S N 2.121 117.500 115.700 -0.536 0.000 2.442 245 S HA -0.135 4.343 4.470 0.013 0.000 0.236 245 S C 1.196 175.333 174.600 -0.772 0.000 1.007 245 S CA 1.072 58.402 58.200 -1.450 0.000 0.965 245 S CB -0.667 62.022 63.200 -0.851 0.000 0.773 245 S HN 0.454 nan 8.310 nan 0.000 0.504 246 D N 0.631 120.843 120.400 -0.313 0.000 2.309 246 D HA -0.041 4.606 4.640 0.013 0.000 0.212 246 D C 0.585 176.693 176.300 -0.320 0.000 0.968 246 D CA 0.937 54.775 54.000 -0.269 0.000 0.882 246 D CB -0.297 40.333 40.800 -0.283 0.000 0.918 246 D HN 0.636 nan 8.370 nan 0.000 0.503 247 Y N -1.087 119.156 120.300 -0.096 0.000 2.458 247 Y HA 0.125 4.682 4.550 0.012 0.000 0.256 247 Y C 1.424 177.479 175.900 0.257 0.000 1.159 247 Y CA -0.451 57.691 58.100 0.070 0.000 1.261 247 Y CB -0.023 38.487 38.460 0.082 0.000 1.119 247 Y HN -0.168 nan 8.280 nan 0.000 0.524 248 F N -0.102 119.972 119.950 0.207 0.000 2.250 248 F HA -0.087 4.454 4.527 0.024 0.000 0.301 248 F C 2.301 178.253 175.800 0.253 0.000 1.077 248 F CA 1.004 59.127 58.000 0.205 0.000 1.348 248 F CB -1.257 37.813 39.000 0.117 0.000 1.040 248 F HN 0.112 nan 8.300 nan 0.000 0.509 249 G N -0.687 108.327 108.800 0.357 0.000 2.679 249 G HA2 -0.181 3.787 3.960 0.013 0.000 0.212 249 G HA3 -0.181 3.787 3.960 0.013 0.000 0.212 249 G C 1.465 176.499 174.900 0.223 0.000 1.137 249 G CA 0.461 45.723 45.100 0.271 0.000 0.787 249 G HN 0.278 nan 8.290 nan 0.000 0.534 250 N N -0.036 118.797 118.700 0.222 0.000 2.348 250 N HA 0.245 4.993 4.740 0.013 0.000 0.183 250 N C 1.082 176.586 175.510 -0.009 0.000 1.094 250 N CA 0.956 54.066 53.050 0.099 0.000 0.885 250 N CB 1.490 40.054 38.487 0.130 0.000 1.065 250 N HN 0.416 nan 8.380 nan 0.000 0.472 251 G N 0.024 108.903 108.800 0.131 0.000 2.368 251 G HA2 0.103 4.071 3.960 0.013 0.000 0.269 251 G HA3 0.103 4.071 3.960 0.013 0.000 0.269 251 G C -1.319 173.770 174.900 0.314 0.000 1.291 251 G CA -0.899 44.203 45.100 0.003 0.000 0.903 251 G HN -0.039 nan 8.290 nan 0.000 0.483 252 R N -0.979 119.634 120.500 0.189 0.000 2.649 252 R HA 0.603 4.950 4.340 0.013 0.000 0.270 252 R C 0.044 176.452 176.300 0.180 0.000 1.105 252 R CA 0.073 56.278 56.100 0.174 0.000 1.193 252 R CB 1.177 31.538 30.300 0.102 0.000 1.120 252 R HN 1.072 nan 8.270 nan 0.000 0.561 253 V N -2.686 117.348 119.914 0.199 0.000 2.876 253 V HA 0.408 4.536 4.120 0.013 0.000 0.312 253 V C 0.016 176.215 176.094 0.175 0.000 1.085 253 V CA -1.132 61.291 62.300 0.206 0.000 0.945 253 V CB 1.793 33.786 31.823 0.284 0.000 1.017 253 V HN 0.919 nan 8.190 nan 0.000 0.428 254 T N -0.009 114.662 114.554 0.195 0.000 2.888 254 T HA 0.386 4.744 4.350 0.013 0.000 0.301 254 T C -0.056 174.717 174.700 0.122 0.000 1.001 254 T CA 0.087 62.298 62.100 0.186 0.000 1.147 254 T CB 0.893 69.889 68.868 0.212 0.000 0.931 254 T HN 1.033 nan 8.240 nan 0.000 0.541 255 E N 2.310 122.477 120.200 -0.056 0.000 2.079 255 E HA 0.311 4.669 4.350 0.013 0.000 0.252 255 E C -0.344 176.035 176.600 -0.367 0.000 0.992 255 E CA -1.127 55.191 56.400 -0.136 0.000 0.829 255 E CB -0.647 28.963 29.700 -0.150 0.000 1.158 255 E HN 0.667 nan 8.360 nan 0.000 0.435 256 F N 2.164 122.039 119.950 -0.125 0.000 2.546 256 F HA -0.008 4.530 4.527 0.018 0.000 0.298 256 F C 1.688 177.372 175.800 -0.193 0.000 1.120 256 F CA 0.813 58.730 58.000 -0.139 0.000 1.456 256 F CB 0.183 39.198 39.000 0.025 0.000 1.088 256 F HN 0.355 nan 8.300 nan 0.000 0.572 257 K N -1.183 119.149 120.400 -0.113 0.000 2.288 257 K HA -0.181 4.147 4.320 0.013 0.000 0.201 257 K C 1.725 178.068 176.600 -0.429 0.000 1.048 257 K CA 0.835 57.030 56.287 -0.154 0.000 0.956 257 K CB -0.329 32.132 32.500 -0.065 0.000 0.746 257 K HN 0.237 nan 8.250 nan 0.000 0.461 258 Y N 1.426 121.182 120.300 -0.907 0.000 2.049 258 Y HA -0.227 4.332 4.550 0.015 0.000 0.277 258 Y C 2.394 178.120 175.900 -0.291 0.000 1.143 258 Y CA 2.053 59.636 58.100 -0.861 0.000 1.115 258 Y CB -0.759 37.222 38.460 -0.798 0.000 0.975 258 Y HN 0.037 nan 8.280 nan 0.000 0.487 259 G N -0.698 108.047 108.800 -0.093 0.000 2.408 259 G HA2 -0.193 3.775 3.960 0.013 0.000 0.217 259 G HA3 -0.193 3.775 3.960 0.013 0.000 0.217 259 G C 1.790 176.670 174.900 -0.033 0.000 1.150 259 G CA 0.896 45.973 45.100 -0.038 0.000 0.776 259 G HN 0.634 nan 8.290 nan 0.000 0.542 260 A N 1.009 123.821 122.820 -0.013 0.000 1.865 260 A HA -0.037 4.291 4.320 0.013 0.000 0.217 260 A C 2.396 179.995 177.584 0.026 0.000 1.191 260 A CA 2.026 54.080 52.037 0.027 0.000 0.623 260 A CB -0.292 18.753 19.000 0.076 0.000 0.826 260 A HN 0.206 nan 8.150 nan 0.000 0.444 261 K N -0.716 119.743 120.400 0.099 0.000 2.103 261 K HA -0.017 4.311 4.320 0.013 0.000 0.204 261 K C 1.842 178.435 176.600 -0.013 0.000 1.052 261 K CA 0.955 57.357 56.287 0.193 0.000 0.945 261 K CB -0.925 31.872 32.500 0.494 0.000 0.722 261 K HN 0.420 nan 8.250 nan 0.000 0.443 262 L N 0.913 122.062 121.223 -0.124 0.000 2.083 262 L HA -0.040 4.308 4.340 0.013 0.000 0.209 262 L C 1.996 178.646 176.870 -0.367 0.000 1.083 262 L CA 1.977 56.538 54.840 -0.466 0.000 0.752 262 L CB -0.978 40.800 42.059 -0.468 0.000 0.899 262 L HN 0.227 nan 8.230 nan 0.000 0.433 263 G N -1.818 106.834 108.800 -0.248 0.000 2.402 263 G HA2 -0.266 3.702 3.960 0.013 0.000 0.216 263 G HA3 -0.266 3.702 3.960 0.013 0.000 0.216 263 G C 1.514 176.152 174.900 -0.437 0.000 1.162 263 G CA 1.181 46.100 45.100 -0.302 0.000 0.777 263 G HN 0.506 nan 8.290 nan 0.000 0.539 264 T N -0.532 113.823 114.554 -0.332 0.000 2.821 264 T HA -0.125 4.233 4.350 0.013 0.000 0.267 264 T C 2.481 177.071 174.700 -0.184 0.000 1.046 264 T CA 1.812 63.733 62.100 -0.298 0.000 1.139 264 T CB -0.534 68.347 68.868 0.022 0.000 0.871 264 T HN 0.478 nan 8.240 nan 0.000 0.454 265 V N 0.401 120.213 119.914 -0.169 0.000 2.453 265 V HA 0.128 4.256 4.120 0.013 0.000 0.247 265 V C 2.393 178.325 176.094 -0.271 0.000 1.048 265 V CA 1.034 63.231 62.300 -0.170 0.000 1.049 265 V CB -0.846 30.847 31.823 -0.216 0.000 0.672 265 V HN 0.541 nan 8.190 nan 0.000 0.457 266 I N -0.029 120.328 120.570 -0.354 0.000 2.546 266 I HA -0.061 4.117 4.170 0.013 0.000 0.255 266 I C 2.815 178.781 176.117 -0.251 0.000 1.163 266 I CA 1.280 62.382 61.300 -0.330 0.000 1.457 266 I CB -0.283 37.503 38.000 -0.358 0.000 1.092 266 I HN 0.252 nan 8.210 nan 0.000 0.434 267 R N 1.011 121.323 120.500 -0.312 0.000 2.299 267 R HA 0.048 4.395 4.340 0.013 0.000 0.197 267 R C 0.170 176.441 176.300 -0.050 0.000 0.971 267 R CA 0.073 56.008 56.100 -0.275 0.000 1.030 267 R CB 0.095 29.956 30.300 -0.731 0.000 0.932 267 R HN 0.162 nan 8.270 nan 0.000 0.477 268 K N -0.201 120.160 120.400 -0.064 0.000 3.096 268 K HA -0.164 4.164 4.320 0.013 0.000 0.266 268 K C -1.057 175.693 176.600 0.249 0.000 1.043 268 K CA 0.329 56.644 56.287 0.047 0.000 0.758 268 K CB -0.997 31.510 32.500 0.013 0.000 1.260 268 K HN 0.133 nan 8.250 nan 0.000 0.481 269 W N 1.338 122.627 121.300 -0.018 0.000 2.251 269 W HA 0.208 4.877 4.660 0.016 0.000 0.329 269 W C 1.345 177.874 176.519 0.018 0.000 1.234 269 W CA -0.788 56.557 57.345 -0.000 0.000 1.228 269 W CB -0.040 29.423 29.460 0.005 0.000 1.135 269 W HN 0.311 nan 8.180 nan 0.000 0.576 270 N N 0.874 119.689 118.700 0.191 0.000 2.710 270 N HA -0.275 4.473 4.740 0.013 0.000 0.249 270 N C 0.980 176.562 175.510 0.121 0.000 1.059 270 N CA 0.852 53.971 53.050 0.115 0.000 0.720 270 N CB -0.863 37.697 38.487 0.121 0.000 0.983 270 N HN 0.964 nan 8.380 nan 0.000 0.544 271 G N -0.678 108.189 108.800 0.112 0.000 2.168 271 G HA2 -0.328 3.640 3.960 0.013 0.000 0.263 271 G HA3 -0.328 3.640 3.960 0.013 0.000 0.263 271 G C -0.076 174.898 174.900 0.123 0.000 0.977 271 G CA 0.818 45.980 45.100 0.104 0.000 0.659 271 G HN 0.686 nan 8.290 nan 0.000 0.533 272 E N 0.542 120.828 120.200 0.143 0.000 2.390 272 E HA 0.515 4.873 4.350 0.013 0.000 0.261 272 E C 0.574 177.099 176.600 -0.126 0.000 1.076 272 E CA 0.343 56.824 56.400 0.134 0.000 0.905 272 E CB 0.494 30.320 29.700 0.211 0.000 0.984 272 E HN 0.643 nan 8.360 nan 0.000 0.427 273 K N 1.198 121.360 120.400 -0.396 0.000 2.556 273 K HA 0.289 4.616 4.320 0.013 0.000 0.274 273 K C 0.283 176.657 176.600 -0.377 0.000 0.966 273 K CA -0.807 55.229 56.287 -0.419 0.000 0.865 273 K CB 0.818 33.026 32.500 -0.486 0.000 1.444 273 K HN 0.325 nan 8.250 nan 0.000 0.433 274 M N 1.087 120.504 119.600 -0.306 0.000 2.346 274 M HA -0.161 4.327 4.480 0.013 0.000 0.263 274 M C 1.820 178.099 176.300 -0.035 0.000 1.064 274 M CA 2.060 57.195 55.300 -0.274 0.000 1.083 274 M CB -0.472 31.930 32.600 -0.330 0.000 1.399 274 M HN 0.849 nan 8.290 nan 0.000 0.435 275 S N -0.240 115.440 115.700 -0.035 0.000 2.442 275 S HA -0.152 4.326 4.470 0.013 0.000 0.236 275 S C 1.534 176.338 174.600 0.339 0.000 1.007 275 S CA 0.824 59.149 58.200 0.209 0.000 0.965 275 S CB -0.675 62.577 63.200 0.088 0.000 0.773 275 S HN 0.439 nan 8.310 nan 0.000 0.504 276 Y N 1.667 122.049 120.300 0.136 0.000 2.509 276 Y HA 0.310 4.867 4.550 0.012 0.000 0.293 276 Y C 1.809 177.859 175.900 0.250 0.000 1.133 276 Y CA -0.722 57.480 58.100 0.169 0.000 1.283 276 Y CB -0.828 37.760 38.460 0.214 0.000 1.001 276 Y HN 0.297 nan 8.280 nan 0.000 0.555 277 L N 0.574 121.909 121.223 0.185 0.000 2.622 277 L HA -0.123 4.225 4.340 0.013 0.000 0.233 277 L C 2.217 178.887 176.870 -0.334 0.000 1.156 277 L CA 0.524 55.284 54.840 -0.132 0.000 0.866 277 L CB -0.441 41.304 42.059 -0.524 0.000 0.980 277 L HN 0.233 nan 8.230 nan 0.000 0.448 278 K N 0.937 120.944 120.400 -0.654 0.000 2.074 278 K HA -0.204 4.123 4.320 0.013 0.000 0.209 278 K C 1.101 177.358 176.600 -0.572 0.000 1.048 278 K CA 1.940 57.447 56.287 -1.299 0.000 0.926 278 K CB -0.487 31.352 32.500 -1.101 0.000 0.713 278 K HN 0.375 nan 8.250 nan 0.000 0.444 279 N N 0.432 119.005 118.700 -0.213 0.000 2.320 279 N HA -0.059 4.689 4.740 0.013 0.000 0.237 279 N C -0.659 174.843 175.510 -0.014 0.000 1.129 279 N CA -0.645 52.339 53.050 -0.109 0.000 0.854 279 N CB -0.483 37.970 38.487 -0.056 0.000 1.083 279 N HN 0.389 nan 8.380 nan 0.000 0.504 280 W N 1.403 122.443 121.300 -0.433 0.000 2.391 280 W HA 0.272 4.936 4.660 0.006 0.000 0.339 280 W C 0.513 176.622 176.519 -0.683 0.000 1.252 280 W CA 1.871 58.724 57.345 -0.820 0.000 1.304 280 W CB 0.327 29.247 29.460 -0.900 0.000 1.179 280 W HN 0.453 nan 8.180 nan 0.000 0.567 281 G N 3.484 111.486 108.800 -1.330 0.000 2.301 281 G HA2 -0.264 3.704 3.960 0.013 0.000 0.194 281 G HA3 -0.264 3.704 3.960 0.013 0.000 0.194 281 G C 0.444 174.857 174.900 -0.813 0.000 1.266 281 G CA 0.017 44.427 45.100 -1.150 0.000 1.210 281 G HN 0.515 nan 8.290 nan 0.000 0.524 282 E N 0.492 120.507 120.200 -0.308 0.000 2.209 282 E HA -0.100 4.258 4.350 0.013 0.000 0.196 282 E C 2.494 178.960 176.600 -0.224 0.000 0.993 282 E CA 1.186 57.497 56.400 -0.148 0.000 0.819 282 E CB -0.475 29.226 29.700 0.001 0.000 0.745 282 E HN 0.661 nan 8.360 nan 0.000 0.477 283 G N -0.105 108.563 108.800 -0.220 0.000 2.501 283 G HA2 -0.215 3.753 3.960 0.013 0.000 0.220 283 G HA3 -0.215 3.753 3.960 0.013 0.000 0.220 283 G C 0.578 175.317 174.900 -0.269 0.000 1.114 283 G CA 0.242 45.235 45.100 -0.179 0.000 0.757 283 G HN 0.273 nan 8.290 nan 0.000 0.559 284 W N -0.130 120.704 121.300 -0.777 0.000 3.330 284 W HA 0.457 5.127 4.660 0.017 0.000 0.348 284 W C 1.585 177.660 176.519 -0.742 0.000 1.205 284 W CA -0.358 56.448 57.345 -0.900 0.000 1.841 284 W CB 0.047 28.611 29.460 -1.492 0.000 1.084 284 W HN 0.288 nan 8.180 nan 0.000 0.665 285 G N -0.607 108.003 108.800 -0.317 0.000 2.141 285 G HA2 -0.286 3.682 3.960 0.013 0.000 0.242 285 G HA3 -0.286 3.682 3.960 0.013 0.000 0.242 285 G C 0.025 175.010 174.900 0.142 0.000 0.982 285 G CA -0.500 44.554 45.100 -0.077 0.000 0.662 285 G HN -0.008 nan 8.290 nan 0.000 0.527 286 F N 0.473 120.377 119.950 -0.078 0.000 2.378 286 F HA 0.613 5.145 4.527 0.009 0.000 0.319 286 F C 1.455 177.312 175.800 0.095 0.000 1.155 286 F CA -1.375 56.596 58.000 -0.048 0.000 1.157 286 F CB 0.273 39.107 39.000 -0.277 0.000 1.252 286 F HN 0.325 nan 8.300 nan 0.000 0.550 287 V N -0.550 119.610 119.914 0.409 0.000 3.376 287 V HA 0.295 4.422 4.120 0.013 0.000 0.303 287 V C -2.505 173.776 176.094 0.312 0.000 1.100 287 V CA -1.851 60.684 62.300 0.391 0.000 1.126 287 V CB -0.397 31.695 31.823 0.449 0.000 1.085 287 V HN 0.512 nan 8.190 nan 0.000 0.480 288 P HA 0.083 nan 4.420 nan 0.000 0.266 288 P C 0.992 178.246 177.300 -0.077 0.000 1.195 288 P CA 0.641 63.759 63.100 0.029 0.000 0.768 288 P CB 0.768 32.395 31.700 -0.122 0.000 0.838 289 S N 2.642 118.279 115.700 -0.104 0.000 2.380 289 S HA -0.220 4.258 4.470 0.013 0.000 0.229 289 S C 1.309 175.688 174.600 -0.368 0.000 1.043 289 S CA 2.112 60.016 58.200 -0.493 0.000 1.038 289 S CB -0.967 62.065 63.200 -0.279 0.000 0.872 289 S HN 0.646 nan 8.310 nan 0.000 0.456 290 D N -0.408 119.848 120.400 -0.240 0.000 2.371 290 D HA -0.024 4.624 4.640 0.013 0.000 0.234 290 D C 1.296 177.459 176.300 -0.228 0.000 1.049 290 D CA 0.306 54.182 54.000 -0.207 0.000 0.907 290 D CB -0.225 40.458 40.800 -0.195 0.000 0.891 290 D HN 0.282 nan 8.370 nan 0.000 0.531 291 R N -0.313 120.018 120.500 -0.282 0.000 2.549 291 R HA 0.435 4.783 4.340 0.013 0.000 0.344 291 R C -0.143 176.092 176.300 -0.108 0.000 0.979 291 R CA -0.183 55.752 56.100 -0.275 0.000 1.140 291 R CB 0.860 30.695 30.300 -0.774 0.000 1.377 291 R HN 0.175 nan 8.270 nan 0.000 0.541 292 A N 1.674 124.407 122.820 -0.144 0.000 2.292 292 A HA 0.532 4.860 4.320 0.013 0.000 0.319 292 A C -0.611 176.929 177.584 -0.074 0.000 1.206 292 A CA -0.475 51.497 52.037 -0.109 0.000 0.835 292 A CB 0.961 19.816 19.000 -0.241 0.000 1.164 292 A HN 0.113 nan 8.150 nan 0.000 0.505 293 L N 5.344 126.556 121.223 -0.018 0.000 2.294 293 L HA 0.629 4.977 4.340 0.013 0.000 0.283 293 L C -0.355 176.495 176.870 -0.034 0.000 1.015 293 L CA -0.304 54.533 54.840 -0.005 0.000 0.831 293 L CB 0.747 42.771 42.059 -0.058 0.000 1.217 293 L HN 0.672 nan 8.230 nan 0.000 0.420 294 V N 3.234 123.044 119.914 -0.172 0.000 2.975 294 V HA 0.850 4.977 4.120 0.013 0.000 0.318 294 V C -0.694 175.272 176.094 -0.214 0.000 1.077 294 V CA -0.603 61.413 62.300 -0.474 0.000 1.000 294 V CB 1.869 33.076 31.823 -1.028 0.000 1.066 294 V HN 0.733 nan 8.190 nan 0.000 0.452 295 F N -1.045 118.644 119.950 -0.435 0.000 2.769 295 F HA 0.718 5.249 4.527 0.008 0.000 0.313 295 F C -0.037 175.724 175.800 -0.064 0.000 1.146 295 F CA -0.875 56.989 58.000 -0.227 0.000 0.934 295 F CB 0.587 39.475 39.000 -0.186 0.000 1.283 295 F HN 0.248 nan 8.300 nan 0.000 0.443 296 V N 0.125 120.116 119.914 0.127 0.000 2.379 296 V HA 0.031 4.159 4.120 0.013 0.000 0.243 296 V C 0.205 176.437 176.094 0.231 0.000 1.035 296 V CA 2.062 64.438 62.300 0.127 0.000 1.035 296 V CB -0.496 31.357 31.823 0.049 0.000 0.673 296 V HN 0.922 nan 8.190 nan 0.000 0.457 297 D N -0.983 119.647 120.400 0.382 0.000 2.570 297 D HA 0.454 5.101 4.640 0.013 0.000 0.244 297 D C -0.737 175.777 176.300 0.357 0.000 1.178 297 D CA -0.169 54.056 54.000 0.376 0.000 0.881 297 D CB 2.212 43.189 40.800 0.295 0.000 1.453 297 D HN 0.264 nan 8.370 nan 0.000 0.447 298 S N -1.161 114.660 115.700 0.201 0.000 2.671 298 S HA 0.301 4.779 4.470 0.013 0.000 0.299 298 S C 1.354 175.860 174.600 -0.156 0.000 1.116 298 S CA -0.605 57.563 58.200 -0.053 0.000 0.912 298 S CB 1.224 64.300 63.200 -0.206 0.000 1.130 298 S HN 0.716 nan 8.310 nan 0.000 0.501 299 H N 0.258 119.134 119.070 -0.323 0.000 2.457 299 H HA -0.092 4.471 4.556 0.012 0.000 0.297 299 H C 0.644 175.549 175.328 -0.705 0.000 1.092 299 H CA 1.730 57.299 56.048 -0.798 0.000 1.309 299 H CB -0.549 28.372 29.762 -1.403 0.000 1.382 299 H HN 0.643 nan 8.280 nan 0.000 0.535 300 D N 1.588 121.330 120.400 -1.097 0.000 2.084 300 D HA -0.130 4.518 4.640 0.013 0.000 0.199 300 D C 1.809 177.998 176.300 -0.184 0.000 0.981 300 D CA 1.574 55.188 54.000 -0.642 0.000 0.841 300 D CB -0.187 40.347 40.800 -0.444 0.000 0.997 300 D HN 0.578 nan 8.370 nan 0.000 0.454 301 N N 1.021 119.697 118.700 -0.041 0.000 2.521 301 N HA -0.140 4.608 4.740 0.013 0.000 0.188 301 N C 1.449 177.024 175.510 0.107 0.000 1.146 301 N CA 0.471 53.576 53.050 0.092 0.000 0.893 301 N CB -0.604 38.002 38.487 0.198 0.000 0.975 301 N HN 0.368 nan 8.380 nan 0.000 0.451 302 Q N 0.594 120.426 119.800 0.053 0.000 2.435 302 Q HA -0.024 4.324 4.340 0.013 0.000 0.207 302 Q C 0.737 176.888 176.000 0.253 0.000 0.956 302 Q CA 0.535 56.419 55.803 0.136 0.000 0.917 302 Q CB -0.089 28.715 28.738 0.110 0.000 0.997 302 Q HN 0.563 nan 8.270 nan 0.000 0.497 303 R N -0.659 119.930 120.500 0.148 0.000 2.662 303 R HA 0.420 4.768 4.340 0.013 0.000 0.396 303 R C 0.521 176.975 176.300 0.255 0.000 1.096 303 R CA 0.010 56.250 56.100 0.232 0.000 1.081 303 R CB 0.248 30.509 30.300 -0.066 0.000 1.382 303 R HN 0.178 nan 8.270 nan 0.000 0.580 304 G N 1.189 110.111 108.800 0.204 0.000 2.203 304 G HA2 -0.310 3.658 3.960 0.013 0.000 0.263 304 G HA3 -0.310 3.658 3.960 0.013 0.000 0.263 304 G C 0.469 175.421 174.900 0.086 0.000 1.012 304 G CA 0.694 45.884 45.100 0.150 0.000 0.749 304 G HN 0.612 nan 8.290 nan 0.000 0.512 305 H N -0.770 118.351 119.070 0.085 0.000 2.547 305 H HA 0.164 4.728 4.556 0.013 0.000 0.272 305 H C 2.202 177.541 175.328 0.018 0.000 0.971 305 H CA 1.529 57.636 56.048 0.098 0.000 1.245 305 H CB 0.512 30.417 29.762 0.238 0.000 1.440 305 H HN 0.498 nan 8.280 nan 0.000 0.540 306 G N -0.053 108.793 108.800 0.077 0.000 2.727 306 G HA2 0.519 4.486 3.960 0.013 0.000 0.212 306 G HA3 0.519 4.486 3.960 0.013 0.000 0.212 306 G C -0.611 174.232 174.900 -0.095 0.000 2.076 306 G CA 0.500 45.570 45.100 -0.050 0.000 0.744 306 G HN 0.369 nan 8.290 nan 0.000 0.775 307 A N -2.978 119.775 122.820 -0.110 0.000 2.587 307 A HA 0.702 5.030 4.320 0.013 0.000 0.293 307 A C 0.383 178.023 177.584 0.093 0.000 1.087 307 A CA 0.308 52.306 52.037 -0.066 0.000 0.692 307 A CB 1.058 19.940 19.000 -0.197 0.000 1.291 307 A HN 2.221 nan 8.150 nan 0.000 0.407 308 G N -0.794 108.061 108.800 0.091 0.000 2.380 308 G HA2 0.422 4.390 3.960 0.013 0.000 0.197 308 G HA3 0.422 4.390 3.960 0.013 0.000 0.197 308 G C 1.759 176.721 174.900 0.104 0.000 1.001 308 G CA 1.008 46.181 45.100 0.122 0.000 0.668 308 G HN 2.953 nan 8.290 nan 0.000 0.483 309 G N 0.393 109.252 108.800 0.098 0.000 2.550 309 G HA2 0.138 4.106 3.960 0.013 0.000 0.277 309 G HA3 0.138 4.106 3.960 0.013 0.000 0.277 309 G C 1.390 176.375 174.900 0.142 0.000 1.190 309 G CA 2.334 47.502 45.100 0.112 0.000 0.971 309 G HN 1.926 nan 8.290 nan 0.000 0.559 310 A N -0.259 122.683 122.820 0.204 0.000 2.167 310 A HA 0.385 4.713 4.320 0.013 0.000 0.214 310 A C 2.583 180.293 177.584 0.210 0.000 1.151 310 A CA 2.519 54.715 52.037 0.266 0.000 0.735 310 A CB -0.557 18.653 19.000 0.351 0.000 0.802 310 A HN 2.103 nan 8.150 nan 0.000 0.467 311 S N -0.262 115.449 115.700 0.018 0.000 2.489 311 S HA 0.100 4.578 4.470 0.013 0.000 0.228 311 S C 0.751 175.186 174.600 -0.276 0.000 0.995 311 S CA -0.215 57.687 58.200 -0.496 0.000 0.934 311 S CB -0.443 62.469 63.200 -0.480 0.000 0.771 311 S HN 0.256 nan 8.310 nan 0.000 0.522 312 I N 3.026 123.558 120.570 -0.063 0.000 2.821 312 I HA 0.068 4.246 4.170 0.013 0.000 0.294 312 I C 0.356 176.484 176.117 0.020 0.000 1.210 312 I CA 0.024 61.331 61.300 0.011 0.000 1.430 312 I CB -0.655 37.404 38.000 0.099 0.000 1.356 312 I HN 0.337 nan 8.210 nan 0.000 0.563 313 L N 6.950 128.208 121.223 0.059 0.000 2.334 313 L HA 0.450 4.798 4.340 0.013 0.000 0.277 313 L C 0.671 177.668 176.870 0.211 0.000 1.075 313 L CA -0.222 54.698 54.840 0.133 0.000 0.804 313 L CB 1.564 43.726 42.059 0.171 0.000 1.174 313 L HN 0.799 nan 8.230 nan 0.000 0.438 314 T N -1.841 112.699 114.554 -0.023 0.000 2.804 314 T HA 0.330 4.688 4.350 0.013 0.000 0.290 314 T C 0.758 174.928 174.700 -0.884 0.000 1.099 314 T CA -0.624 61.181 62.100 -0.493 0.000 1.011 314 T CB 0.753 69.463 68.868 -0.263 0.000 1.291 314 T HN 0.405 nan 8.240 nan 0.000 0.523 315 F N -1.139 118.257 119.950 -0.923 0.000 2.373 315 F HA 0.173 4.707 4.527 0.012 0.000 0.300 315 F C 1.626 177.339 175.800 -0.144 0.000 1.080 315 F CA -0.032 57.651 58.000 -0.529 0.000 1.417 315 F CB -1.101 37.626 39.000 -0.454 0.000 1.070 315 F HN 0.557 nan 8.300 nan 0.000 0.546 316 W N 1.450 122.353 121.300 -0.662 0.000 2.425 316 W HA -0.082 4.587 4.660 0.014 0.000 0.277 316 W C 0.851 177.315 176.519 -0.092 0.000 1.231 316 W CA 0.839 57.970 57.345 -0.357 0.000 1.248 316 W CB -0.156 29.016 29.460 -0.481 0.000 1.117 316 W HN -0.031 nan 8.180 nan 0.000 0.568 317 D N 0.058 120.541 120.400 0.138 0.000 3.071 317 D HA 0.227 4.875 4.640 0.013 0.000 0.259 317 D C 1.579 178.020 176.300 0.235 0.000 1.331 317 D CA 0.318 54.412 54.000 0.156 0.000 0.861 317 D CB 0.030 40.901 40.800 0.117 0.000 1.059 317 D HN 0.027 nan 8.370 nan 0.000 0.486 318 A N 1.270 124.260 122.820 0.282 0.000 1.923 318 A HA -0.352 3.976 4.320 0.013 0.000 0.222 318 A C 2.193 179.990 177.584 0.356 0.000 1.258 318 A CA 1.988 54.266 52.037 0.401 0.000 0.670 318 A CB -0.475 18.654 19.000 0.213 0.000 0.834 318 A HN 0.332 nan 8.150 nan 0.000 0.470 319 R N -0.638 119.990 120.500 0.213 0.000 2.070 319 R HA -0.043 4.305 4.340 0.013 0.000 0.233 319 R C 2.152 178.557 176.300 0.175 0.000 1.137 319 R CA 1.796 58.003 56.100 0.177 0.000 0.945 319 R CB -0.403 29.964 30.300 0.113 0.000 0.845 319 R HN 0.551 nan 8.270 nan 0.000 0.430 320 L N -0.465 120.840 121.223 0.137 0.000 2.141 320 L HA -0.155 4.193 4.340 0.013 0.000 0.209 320 L C 2.304 179.231 176.870 0.094 0.000 1.094 320 L CA 0.867 55.746 54.840 0.065 0.000 0.763 320 L CB -0.554 41.517 42.059 0.020 0.000 0.908 320 L HN 0.293 nan 8.230 nan 0.000 0.437 321 Y N 1.414 121.759 120.300 0.075 0.000 2.114 321 Y HA -0.283 4.277 4.550 0.016 0.000 0.284 321 Y C 2.576 178.543 175.900 0.111 0.000 1.143 321 Y CA 1.618 59.776 58.100 0.096 0.000 1.135 321 Y CB -0.144 38.427 38.460 0.184 0.000 0.980 321 Y HN -0.026 nan 8.280 nan 0.000 0.499 322 K N -0.433 120.117 120.400 0.249 0.000 2.103 322 K HA -0.260 4.068 4.320 0.013 0.000 0.207 322 K C 2.288 178.841 176.600 -0.078 0.000 1.048 322 K CA 1.972 58.383 56.287 0.207 0.000 0.930 322 K CB -0.298 32.476 32.500 0.457 0.000 0.716 322 K HN 0.432 nan 8.250 nan 0.000 0.444 323 M N 0.131 119.593 119.600 -0.231 0.000 2.200 323 M HA -0.115 4.373 4.480 0.013 0.000 0.265 323 M C 2.076 178.126 176.300 -0.417 0.000 1.066 323 M CA 1.436 56.338 55.300 -0.663 0.000 1.127 323 M CB 0.008 32.382 32.600 -0.376 0.000 1.379 323 M HN 0.172 nan 8.290 nan 0.000 0.420 324 A N -0.456 122.183 122.820 -0.300 0.000 1.873 324 A HA -0.103 4.225 4.320 0.013 0.000 0.215 324 A C 2.001 179.466 177.584 -0.198 0.000 1.186 324 A CA 1.789 53.659 52.037 -0.278 0.000 0.616 324 A CB -1.084 17.773 19.000 -0.239 0.000 0.823 324 A HN 0.388 nan 8.150 nan 0.000 0.442 325 V N -0.004 119.741 119.914 -0.282 0.000 2.407 325 V HA -0.164 3.964 4.120 0.013 0.000 0.248 325 V C 2.772 178.821 176.094 -0.075 0.000 1.055 325 V CA 1.833 64.004 62.300 -0.215 0.000 1.049 325 V CB -1.395 30.224 31.823 -0.339 0.000 0.662 325 V HN 0.618 nan 8.190 nan 0.000 0.455 326 G N -0.893 107.853 108.800 -0.090 0.000 2.421 326 G HA2 -0.305 3.662 3.960 0.013 0.000 0.216 326 G HA3 -0.305 3.662 3.960 0.013 0.000 0.216 326 G C 1.570 176.536 174.900 0.109 0.000 1.171 326 G CA 0.944 46.046 45.100 0.003 0.000 0.775 326 G HN 0.477 nan 8.290 nan 0.000 0.543 327 F N 0.865 120.804 119.950 -0.019 0.000 2.102 327 F HA -0.016 4.524 4.527 0.023 0.000 0.298 327 F C 2.666 178.534 175.800 0.112 0.000 1.105 327 F CA 2.076 60.071 58.000 -0.009 0.000 1.239 327 F CB -0.077 38.596 39.000 -0.544 0.000 0.991 327 F HN 0.152 nan 8.300 nan 0.000 0.474 328 M N -0.100 119.647 119.600 0.245 0.000 2.080 328 M HA -0.223 4.264 4.480 0.013 0.000 0.260 328 M C 1.950 178.346 176.300 0.160 0.000 1.068 328 M CA 1.908 57.391 55.300 0.304 0.000 1.109 328 M CB -0.431 32.319 32.600 0.250 0.000 1.342 328 M HN 0.282 nan 8.290 nan 0.000 0.405 329 L N -0.076 121.183 121.223 0.061 0.000 2.275 329 L HA -0.081 4.267 4.340 0.013 0.000 0.215 329 L C 2.548 179.457 176.870 0.065 0.000 1.119 329 L CA 0.748 55.601 54.840 0.021 0.000 0.790 329 L CB -0.689 41.356 42.059 -0.024 0.000 0.919 329 L HN 0.419 nan 8.230 nan 0.000 0.443 330 A N -2.046 120.794 122.820 0.033 0.000 1.984 330 A HA -0.063 4.265 4.320 0.013 0.000 0.214 330 A C 1.191 179.013 177.584 0.397 0.000 1.173 330 A CA 0.180 52.271 52.037 0.091 0.000 0.673 330 A CB -0.306 18.560 19.000 -0.224 0.000 0.830 330 A HN 0.281 nan 8.150 nan 0.000 0.453 331 H N 1.132 120.315 119.070 0.187 0.000 2.683 331 H HA 0.154 4.719 4.556 0.015 0.000 0.339 331 H C -1.668 173.767 175.328 0.178 0.000 1.081 331 H CA -1.277 54.834 56.048 0.104 0.000 1.432 331 H CB 1.446 31.145 29.762 -0.106 0.000 1.462 331 H HN 0.116 nan 8.280 nan 0.000 0.557 332 P HA -0.156 nan 4.420 nan 0.000 0.226 332 P C 0.268 177.688 177.300 0.200 0.000 1.153 332 P CA 0.593 63.745 63.100 0.087 0.000 0.777 332 P CB -0.156 31.543 31.700 -0.002 0.000 0.794 333 Y N 2.303 122.814 120.300 0.353 0.000 2.632 333 Y HA 0.316 4.882 4.550 0.026 0.000 0.329 333 Y C 1.281 177.240 175.900 0.099 0.000 1.174 333 Y CA 1.349 59.585 58.100 0.226 0.000 1.469 333 Y CB -0.328 38.266 38.460 0.225 0.000 1.242 333 Y HN 0.311 nan 8.280 nan 0.000 0.540 334 G N 4.649 113.043 108.800 -0.677 0.000 2.804 334 G HA2 -0.317 3.651 3.960 0.013 0.000 0.230 334 G HA3 -0.317 3.651 3.960 0.013 0.000 0.230 334 G C -1.328 173.475 174.900 -0.161 0.000 1.386 334 G CA -0.214 44.579 45.100 -0.513 0.000 0.875 334 G HN 0.942 nan 8.290 nan 0.000 0.557 335 F N 1.984 121.788 119.950 -0.242 0.000 2.411 335 F HA 0.624 5.129 4.527 -0.037 0.000 0.352 335 F C 1.174 176.860 175.800 -0.190 0.000 1.123 335 F CA -0.012 57.878 58.000 -0.184 0.000 1.044 335 F CB 1.351 40.258 39.000 -0.155 0.000 1.135 335 F HN 0.833 nan 8.300 nan 0.000 0.461 336 T N 4.082 118.188 114.554 -0.747 0.000 2.832 336 T HA 0.362 4.720 4.350 0.013 0.000 0.296 336 T C -0.252 174.140 174.700 -0.512 0.000 0.968 336 T CA -0.811 60.972 62.100 -0.529 0.000 1.107 336 T CB 1.118 69.760 68.868 -0.376 0.000 0.916 336 T HN 0.791 nan 8.240 nan 0.000 0.517 337 R N 2.411 122.765 120.500 -0.244 0.000 2.393 337 R HA 0.573 4.921 4.340 0.013 0.000 0.315 337 R C -0.651 175.630 176.300 -0.032 0.000 0.952 337 R CA -0.872 55.144 56.100 -0.140 0.000 0.842 337 R CB 1.478 31.700 30.300 -0.131 0.000 1.163 337 R HN 0.746 nan 8.270 nan 0.000 0.450 338 V N 3.489 123.406 119.914 0.004 0.000 2.532 338 V HA 0.541 4.669 4.120 0.013 0.000 0.295 338 V C -0.275 175.884 176.094 0.108 0.000 1.041 338 V CA -0.949 61.391 62.300 0.066 0.000 0.926 338 V CB 1.554 33.433 31.823 0.093 0.000 0.992 338 V HN 0.888 nan 8.190 nan 0.000 0.457 339 M N 4.871 124.559 119.600 0.147 0.000 2.274 339 M HA 0.593 5.081 4.480 0.013 0.000 0.344 339 M C -0.049 176.313 176.300 0.102 0.000 1.161 339 M CA 0.618 56.007 55.300 0.148 0.000 1.126 339 M CB 1.366 34.085 32.600 0.198 0.000 1.522 339 M HN 0.963 nan 8.290 nan 0.000 0.461 340 S N 2.573 118.306 115.700 0.055 0.000 2.779 340 S HA 0.757 5.235 4.470 0.013 0.000 0.293 340 S C -1.215 173.491 174.600 0.177 0.000 1.150 340 S CA -0.641 57.606 58.200 0.080 0.000 1.057 340 S CB 0.551 63.708 63.200 -0.071 0.000 1.021 340 S HN 0.834 nan 8.310 nan 0.000 0.485 341 S N 2.996 118.786 115.700 0.149 0.000 2.786 341 S HA 0.786 5.264 4.470 0.013 0.000 0.307 341 S C -1.251 173.465 174.600 0.194 0.000 1.121 341 S CA -0.773 57.533 58.200 0.176 0.000 0.975 341 S CB 0.661 63.905 63.200 0.074 0.000 1.220 341 S HN 0.770 nan 8.310 nan 0.000 0.550 342 Y N -0.934 119.458 120.300 0.154 0.000 2.485 342 Y HA 0.725 5.283 4.550 0.013 0.000 0.345 342 Y C -0.229 175.664 175.900 -0.012 0.000 0.998 342 Y CA -1.375 56.668 58.100 -0.094 0.000 1.059 342 Y CB 0.771 38.982 38.460 -0.414 0.000 1.234 342 Y HN 0.384 nan 8.280 nan 0.000 0.461 343 R N 2.809 123.337 120.500 0.047 0.000 2.340 343 R HA 0.235 4.583 4.340 0.013 0.000 0.300 343 R C -1.578 174.982 176.300 0.433 0.000 1.069 343 R CA -0.283 55.864 56.100 0.079 0.000 0.984 343 R CB 0.302 30.550 30.300 -0.086 0.000 1.003 343 R HN 1.045 nan 8.270 nan 0.000 0.459 344 W N 4.740 126.278 121.300 0.397 0.000 2.962 344 W HA 0.519 5.186 4.660 0.012 0.000 0.341 344 W C -2.395 174.301 176.519 0.295 0.000 1.155 344 W CA -2.415 55.110 57.345 0.300 0.000 1.165 344 W CB 0.602 30.235 29.460 0.288 0.000 1.435 344 W HN 0.402 nan 8.180 nan 0.000 0.546 345 P HA 0.028 nan 4.420 nan 0.000 0.244 345 P C -0.153 177.108 177.300 -0.066 0.000 1.723 345 P CA 0.031 63.162 63.100 0.052 0.000 1.110 345 P CB 0.084 31.830 31.700 0.077 0.000 1.972 346 R N 2.370 122.607 120.500 -0.438 0.000 2.538 346 R HA 0.028 4.376 4.340 0.013 0.000 0.282 346 R C 0.128 176.190 176.300 -0.397 0.000 1.009 346 R CA 0.431 56.187 56.100 -0.573 0.000 1.063 346 R CB 0.236 29.813 30.300 -1.204 0.000 0.945 346 R HN 0.378 nan 8.270 nan 0.000 0.414 347 Q N 4.775 124.362 119.800 -0.355 0.000 2.589 347 Q HA 0.204 4.552 4.340 0.013 0.000 0.245 347 Q C -1.592 174.272 176.000 -0.227 0.000 0.931 347 Q CA -0.519 55.163 55.803 -0.201 0.000 0.730 347 Q CB 0.644 29.352 28.738 -0.051 0.000 1.315 347 Q HN 0.473 nan 8.270 nan 0.000 0.469 348 F N 2.049 121.979 119.950 -0.033 0.000 2.456 348 F HA 0.314 4.848 4.527 0.012 0.000 0.358 348 F C 0.383 176.187 175.800 0.008 0.000 1.095 348 F CA 0.287 58.280 58.000 -0.012 0.000 1.216 348 F CB 1.148 40.121 39.000 -0.046 0.000 1.125 348 F HN 0.404 nan 8.300 nan 0.000 0.549 349 Q N 2.295 122.227 119.800 0.219 0.000 2.269 349 Q HA 0.265 4.613 4.340 0.013 0.000 0.263 349 Q C -0.535 175.543 176.000 0.131 0.000 0.983 349 Q CA -0.822 55.063 55.803 0.138 0.000 0.777 349 Q CB 1.509 30.307 28.738 0.100 0.000 1.273 349 Q HN 0.763 nan 8.270 nan 0.000 0.440 350 N N 1.451 120.209 118.700 0.097 0.000 2.754 350 N HA -0.267 4.481 4.740 0.013 0.000 0.248 350 N C 0.458 176.018 175.510 0.083 0.000 1.093 350 N CA 0.275 53.366 53.050 0.069 0.000 0.699 350 N CB -0.726 37.796 38.487 0.058 0.000 1.016 350 N HN 1.085 nan 8.380 nan 0.000 0.552 351 G N -1.051 107.814 108.800 0.109 0.000 2.148 351 G HA2 -0.310 3.658 3.960 0.013 0.000 0.254 351 G HA3 -0.310 3.658 3.960 0.013 0.000 0.254 351 G C -0.394 174.667 174.900 0.269 0.000 0.981 351 G CA 0.312 45.472 45.100 0.099 0.000 0.670 351 G HN 0.518 nan 8.290 nan 0.000 0.528 352 N N 0.239 119.153 118.700 0.356 0.000 2.249 352 N HA 0.371 5.119 4.740 0.013 0.000 0.296 352 N C -1.801 173.821 175.510 0.187 0.000 1.051 352 N CA -0.611 52.629 53.050 0.316 0.000 0.815 352 N CB 1.841 40.424 38.487 0.161 0.000 1.487 352 N HN 0.142 nan 8.380 nan 0.000 0.475 353 D N 1.488 121.863 120.400 -0.042 0.000 2.344 353 D HA 0.042 4.690 4.640 0.013 0.000 0.253 353 D C 1.362 177.661 176.300 -0.002 0.000 1.255 353 D CA -0.356 53.445 54.000 -0.332 0.000 0.894 353 D CB 0.745 41.281 40.800 -0.440 0.000 1.067 353 D HN 0.341 nan 8.370 nan 0.000 0.492 354 V N 1.809 121.749 119.914 0.042 0.000 3.444 354 V HA 0.069 4.197 4.120 0.013 0.000 0.271 354 V C 0.594 176.867 176.094 0.298 0.000 1.188 354 V CA 0.721 63.132 62.300 0.185 0.000 1.168 354 V CB -0.442 31.483 31.823 0.171 0.000 0.810 354 V HN 0.366 nan 8.190 nan 0.000 0.500 355 N N 1.648 120.440 118.700 0.154 0.000 2.275 355 N HA 0.085 4.833 4.740 0.013 0.000 0.236 355 N C 0.830 176.264 175.510 -0.127 0.000 1.154 355 N CA 0.738 53.765 53.050 -0.040 0.000 0.866 355 N CB 0.298 38.803 38.487 0.029 0.000 1.093 355 N HN 0.795 nan 8.380 nan 0.000 0.515 356 D N -0.309 120.170 120.400 0.131 0.000 2.378 356 D HA -0.139 4.509 4.640 0.013 0.000 0.227 356 D C 1.586 178.127 176.300 0.401 0.000 1.012 356 D CA 0.214 54.320 54.000 0.177 0.000 0.905 356 D CB -0.432 40.583 40.800 0.357 0.000 0.895 356 D HN 0.488 nan 8.370 nan 0.000 0.532 357 W N 0.835 122.403 121.300 0.447 0.000 2.640 357 W HA 0.243 4.911 4.660 0.013 0.000 0.268 357 W C -0.059 176.595 176.519 0.226 0.000 1.263 357 W CA -0.570 57.041 57.345 0.444 0.000 1.344 357 W CB -0.825 28.890 29.460 0.425 0.000 1.093 357 W HN -0.310 nan 8.180 nan 0.000 0.603 358 V N 3.540 122.999 119.914 -0.758 0.000 2.742 358 V HA 0.033 4.161 4.120 0.013 0.000 0.302 358 V C 1.456 177.552 176.094 0.003 0.000 1.133 358 V CA 1.188 63.083 62.300 -0.676 0.000 1.284 358 V CB -0.670 30.788 31.823 -0.608 0.000 0.850 358 V HN 0.198 nan 8.190 nan 0.000 0.494 359 G N 6.784 115.571 108.800 -0.022 0.000 2.563 359 G HA2 0.484 4.452 3.960 0.013 0.000 0.283 359 G HA3 0.484 4.452 3.960 0.013 0.000 0.283 359 G C -2.267 172.318 174.900 -0.526 0.000 1.309 359 G CA -1.049 44.008 45.100 -0.071 0.000 1.022 359 G HN 0.655 nan 8.290 nan 0.000 0.501 360 P HA 0.138 nan 4.420 nan 0.000 0.270 360 P C -2.654 174.099 177.300 -0.911 0.000 1.227 360 P CA -0.850 61.336 63.100 -1.525 0.000 0.788 360 P CB -0.200 30.999 31.700 -0.835 0.000 0.926 361 P HA 0.047 nan 4.420 nan 0.000 0.262 361 P C -0.368 176.730 177.300 -0.338 0.000 1.182 361 P CA 0.743 63.490 63.100 -0.588 0.000 0.761 361 P CB -0.198 31.033 31.700 -0.782 0.000 0.795 362 N N 0.805 119.399 118.700 -0.177 0.000 2.708 362 N HA 0.392 5.140 4.740 0.013 0.000 0.257 362 N C -1.572 173.935 175.510 -0.005 0.000 1.373 362 N CA -1.058 51.949 53.050 -0.071 0.000 0.843 362 N CB 1.198 39.660 38.487 -0.041 0.000 1.503 362 N HN 0.066 nan 8.380 nan 0.000 0.504 363 N N 0.523 119.236 118.700 0.020 0.000 2.569 363 N HA 0.371 5.119 4.740 0.013 0.000 0.254 363 N C -0.889 174.665 175.510 0.073 0.000 1.004 363 N CA -0.673 52.396 53.050 0.032 0.000 0.904 363 N CB 0.750 39.245 38.487 0.013 0.000 1.165 363 N HN 0.664 nan 8.380 nan 0.000 0.513 364 N N 2.151 120.913 118.700 0.104 0.000 2.747 364 N HA -0.212 4.536 4.740 0.013 0.000 0.249 364 N C 0.727 176.436 175.510 0.331 0.000 1.107 364 N CA 1.371 54.516 53.050 0.158 0.000 0.707 364 N CB -0.855 37.687 38.487 0.091 0.000 1.054 364 N HN 1.033 nan 8.380 nan 0.000 0.555 365 G N -2.310 106.719 108.800 0.381 0.000 2.195 365 G HA2 -0.303 3.665 3.960 0.013 0.000 0.246 365 G HA3 -0.303 3.665 3.960 0.013 0.000 0.246 365 G C -0.006 174.905 174.900 0.019 0.000 0.984 365 G CA 0.271 45.488 45.100 0.195 0.000 0.633 365 G HN 0.503 nan 8.290 nan 0.000 0.525 366 V N 2.976 122.914 119.914 0.041 0.000 2.385 366 V HA 0.409 4.537 4.120 0.013 0.000 0.269 366 V C 1.295 177.370 176.094 -0.031 0.000 1.043 366 V CA -0.651 61.644 62.300 -0.008 0.000 0.906 366 V CB 1.128 32.956 31.823 0.008 0.000 0.995 366 V HN 0.348 nan 8.190 nan 0.000 0.467 367 I N 5.284 125.816 120.570 -0.064 0.000 2.826 367 I HA -0.017 4.161 4.170 0.013 0.000 0.295 367 I C 0.939 177.056 176.117 -0.000 0.000 1.213 367 I CA 0.415 61.684 61.300 -0.052 0.000 1.436 367 I CB 0.116 38.083 38.000 -0.055 0.000 1.348 367 I HN 0.570 nan 8.210 nan 0.000 0.570 368 K N 6.102 126.526 120.400 0.040 0.000 2.237 368 K HA 0.134 4.462 4.320 0.013 0.000 0.270 368 K C 0.131 176.822 176.600 0.152 0.000 1.015 368 K CA -0.507 55.828 56.287 0.081 0.000 0.949 368 K CB 0.633 33.166 32.500 0.055 0.000 0.976 368 K HN 0.580 nan 8.250 nan 0.000 0.472 369 E N 0.353 120.570 120.200 0.028 0.000 2.408 369 E HA 0.100 4.458 4.350 0.013 0.000 0.259 369 E C -0.764 175.734 176.600 -0.170 0.000 1.110 369 E CA -0.752 55.582 56.400 -0.109 0.000 0.929 369 E CB 0.586 30.229 29.700 -0.095 0.000 0.971 369 E HN 0.056 nan 8.360 nan 0.000 0.438 370 V N 2.784 122.370 119.914 -0.547 0.000 2.385 370 V HA 0.187 4.315 4.120 0.013 0.000 0.269 370 V C 0.176 176.080 176.094 -0.317 0.000 1.043 370 V CA -0.273 61.578 62.300 -0.749 0.000 0.906 370 V CB 0.521 31.478 31.823 -1.444 0.000 0.995 370 V HN 0.848 nan 8.190 nan 0.000 0.467 371 T N 4.109 118.584 114.554 -0.132 0.000 2.875 371 T HA 0.658 5.016 4.350 0.013 0.000 0.284 371 T C -0.479 174.189 174.700 -0.054 0.000 0.995 371 T CA -0.734 61.326 62.100 -0.067 0.000 1.060 371 T CB 1.458 70.317 68.868 -0.015 0.000 0.967 371 T HN 0.225 nan 8.240 nan 0.000 0.476 372 I N 3.477 124.022 120.570 -0.041 0.000 2.330 372 I HA 0.330 4.508 4.170 0.013 0.000 0.289 372 I C 0.220 176.333 176.117 -0.007 0.000 1.001 372 I CA -1.046 60.238 61.300 -0.026 0.000 1.193 372 I CB 0.773 38.761 38.000 -0.020 0.000 1.345 372 I HN 0.678 nan 8.210 nan 0.000 0.461 373 N N 8.189 126.888 118.700 -0.001 0.000 2.424 373 N HA 0.239 4.986 4.740 0.013 0.000 0.257 373 N C -1.590 173.927 175.510 0.012 0.000 1.250 373 N CA -1.369 51.685 53.050 0.007 0.000 0.946 373 N CB 0.493 38.985 38.487 0.009 0.000 1.175 373 N HN 0.255 nan 8.380 nan 0.000 0.477 374 P HA -0.140 nan 4.420 nan 0.000 0.216 374 P C 0.318 177.633 177.300 0.025 0.000 1.150 374 P CA 1.333 64.444 63.100 0.019 0.000 0.843 374 P CB 0.092 31.801 31.700 0.015 0.000 0.787 375 D N -1.981 118.431 120.400 0.020 0.000 2.336 375 D HA -0.048 4.600 4.640 0.013 0.000 0.229 375 D C 0.606 176.927 176.300 0.036 0.000 1.061 375 D CA 1.184 55.199 54.000 0.025 0.000 0.875 375 D CB -1.407 39.400 40.800 0.013 0.000 0.904 375 D HN 0.245 nan 8.370 nan 0.000 0.525 376 T N -4.456 110.118 114.554 0.033 0.000 5.975 376 T HA -0.258 4.100 4.350 0.013 0.000 0.273 376 T C 0.454 175.142 174.700 -0.019 0.000 2.189 376 T CA 1.310 63.425 62.100 0.024 0.000 3.660 376 T CB -3.088 65.831 68.868 0.086 0.000 1.044 376 T HN 0.570 nan 8.240 nan 0.000 1.166 377 T N -1.109 113.447 114.554 0.004 0.000 2.824 377 T HA 0.687 5.045 4.350 0.013 0.000 0.277 377 T C 0.779 175.486 174.700 0.012 0.000 0.975 377 T CA -0.341 61.770 62.100 0.019 0.000 0.966 377 T CB 1.444 70.332 68.868 0.033 0.000 1.054 377 T HN 0.603 nan 8.240 nan 0.000 0.533 378 c N 0.602 119.230 118.600 0.046 0.000 2.397 378 c HA 0.880 5.457 4.570 0.013 0.000 0.343 378 c C 1.383 175.518 174.090 0.075 0.000 1.188 378 c CA -0.444 55.917 56.329 0.053 0.000 1.992 378 c CB 0.701 43.268 42.510 0.095 0.000 2.358 378 c HN 1.186 nan 8.230 nan 0.000 0.518 379 G N 0.414 109.256 108.800 0.071 0.000 2.702 379 G HA2 0.431 4.399 3.960 0.013 0.000 0.254 379 G HA3 0.431 4.399 3.960 0.013 0.000 0.254 379 G C 0.032 175.002 174.900 0.116 0.000 1.380 379 G CA -0.204 44.934 45.100 0.065 0.000 1.042 379 G HN 0.760 nan 8.290 nan 0.000 0.557 380 N N 0.382 119.113 118.700 0.052 0.000 2.693 380 N HA -0.154 4.594 4.740 0.013 0.000 0.249 380 N C -0.060 175.339 175.510 -0.185 0.000 1.119 380 N CA 1.327 54.376 53.050 -0.001 0.000 0.717 380 N CB -0.615 37.940 38.487 0.113 0.000 1.071 380 N HN 0.661 nan 8.380 nan 0.000 0.555 381 D N -4.008 116.317 120.400 -0.125 0.000 3.076 381 D HA -0.233 4.415 4.640 0.013 0.000 0.218 381 D C -0.489 175.661 176.300 -0.250 0.000 1.156 381 D CA 0.996 54.884 54.000 -0.186 0.000 0.921 381 D CB -1.469 39.202 40.800 -0.214 0.000 1.113 381 D HN 0.537 nan 8.370 nan 0.000 0.418 382 W N 0.304 121.571 121.300 -0.054 0.000 2.322 382 W HA 0.356 5.024 4.660 0.013 0.000 0.307 382 W C 1.720 178.217 176.519 -0.037 0.000 1.220 382 W CA -0.911 56.416 57.345 -0.030 0.000 1.210 382 W CB 0.837 30.224 29.460 -0.121 0.000 1.223 382 W HN -0.272 nan 8.180 nan 0.000 0.511 383 V N 2.358 122.323 119.914 0.084 0.000 2.427 383 V HA -0.260 3.868 4.120 0.013 0.000 0.248 383 V C 1.266 177.432 176.094 0.121 0.000 1.051 383 V CA 0.635 62.889 62.300 -0.076 0.000 1.048 383 V CB -0.956 30.499 31.823 -0.614 0.000 0.666 383 V HN 0.865 nan 8.190 nan 0.000 0.456 384 c N 1.130 119.845 118.600 0.192 0.000 3.896 384 c HA -0.160 4.418 4.570 0.013 0.000 0.300 384 c C 1.677 175.670 174.090 -0.162 0.000 1.322 384 c CA 0.526 56.949 56.329 0.157 0.000 2.130 384 c CB -2.524 40.045 42.510 0.099 0.000 1.363 384 c HN 0.687 nan 8.230 nan 0.000 0.642 385 E N 0.447 120.416 120.200 -0.384 0.000 2.160 385 E HA -0.189 4.169 4.350 0.013 0.000 0.195 385 E C 1.961 178.304 176.600 -0.429 0.000 0.991 385 E CA 1.683 57.438 56.400 -1.075 0.000 0.810 385 E CB -0.180 29.063 29.700 -0.762 0.000 0.742 385 E HN 0.971 nan 8.360 nan 0.000 0.466 386 H N 0.047 119.038 119.070 -0.132 0.000 2.518 386 H HA 0.058 4.621 4.556 0.012 0.000 0.289 386 H C 1.371 176.843 175.328 0.240 0.000 1.051 386 H CA 1.024 57.146 56.048 0.123 0.000 1.280 386 H CB -0.049 29.749 29.762 0.059 0.000 1.380 386 H HN 0.089 nan 8.280 nan 0.000 0.566 387 R N -0.692 119.565 120.500 -0.405 0.000 2.312 387 R HA 0.050 4.397 4.340 0.013 0.000 0.205 387 R C -0.149 176.297 176.300 0.242 0.000 0.904 387 R CA -0.417 55.552 56.100 -0.218 0.000 1.052 387 R CB 0.237 30.205 30.300 -0.554 0.000 1.014 387 R HN 0.107 nan 8.270 nan 0.000 0.503 388 W N 1.988 123.317 121.300 0.047 0.000 2.264 388 W HA 0.068 4.737 4.660 0.014 0.000 0.331 388 W C 1.580 178.179 176.519 0.134 0.000 1.364 388 W CA -0.772 56.630 57.345 0.094 0.000 1.253 388 W CB -0.016 29.523 29.460 0.133 0.000 1.215 388 W HN 0.094 nan 8.180 nan 0.000 0.561 389 R N 1.830 122.512 120.500 0.303 0.000 2.113 389 R HA -0.304 4.044 4.340 0.013 0.000 0.244 389 R C 1.697 178.124 176.300 0.213 0.000 1.142 389 R CA 2.467 58.698 56.100 0.219 0.000 0.953 389 R CB -0.012 30.364 30.300 0.126 0.000 0.860 389 R HN 0.499 nan 8.270 nan 0.000 0.438 390 Q N -0.018 119.918 119.800 0.227 0.000 2.181 390 Q HA -0.094 4.253 4.340 0.013 0.000 0.205 390 Q C 1.949 178.110 176.000 0.268 0.000 0.980 390 Q CA 1.697 57.628 55.803 0.213 0.000 0.862 390 Q CB -0.020 28.877 28.738 0.265 0.000 0.905 390 Q HN 0.486 nan 8.270 nan 0.000 0.429 391 I N -0.544 120.215 120.570 0.315 0.000 2.556 391 I HA -0.104 4.074 4.170 0.013 0.000 0.251 391 I C 2.463 178.702 176.117 0.203 0.000 1.105 391 I CA 0.313 61.757 61.300 0.240 0.000 1.436 391 I CB -0.221 37.913 38.000 0.224 0.000 1.139 391 I HN 0.127 nan 8.210 nan 0.000 0.438 392 R N 1.626 122.296 120.500 0.284 0.000 2.091 392 R HA -0.206 4.141 4.340 0.013 0.000 0.238 392 R C 1.687 178.073 176.300 0.144 0.000 1.136 392 R CA 1.918 58.195 56.100 0.294 0.000 0.959 392 R CB -0.481 30.084 30.300 0.442 0.000 0.856 392 R HN 0.322 nan 8.270 nan 0.000 0.437 393 N N 0.039 118.835 118.700 0.161 0.000 2.381 393 N HA -0.086 4.662 4.740 0.013 0.000 0.182 393 N C 1.498 177.099 175.510 0.151 0.000 1.025 393 N CA 0.976 54.115 53.050 0.148 0.000 0.888 393 N CB -0.073 38.504 38.487 0.151 0.000 0.965 393 N HN 0.228 nan 8.380 nan 0.000 0.438 394 M N -0.335 119.332 119.600 0.113 0.000 2.447 394 M HA 0.081 4.569 4.480 0.013 0.000 0.264 394 M C 1.785 178.107 176.300 0.036 0.000 1.095 394 M CA 0.319 55.668 55.300 0.081 0.000 1.125 394 M CB -0.462 32.161 32.600 0.039 0.000 1.389 394 M HN -0.118 nan 8.290 nan 0.000 0.459 395 V N 0.544 120.421 119.914 -0.060 0.000 2.358 395 V HA -0.234 3.894 4.120 0.013 0.000 0.246 395 V C 2.302 178.285 176.094 -0.186 0.000 1.047 395 V CA 1.473 63.634 62.300 -0.232 0.000 1.035 395 V CB -0.399 31.071 31.823 -0.587 0.000 0.658 395 V HN 0.336 nan 8.190 nan 0.000 0.452 396 I N -0.954 119.543 120.570 -0.122 0.000 2.315 396 I HA -0.223 3.955 4.170 0.013 0.000 0.248 396 I C 2.303 178.322 176.117 -0.164 0.000 1.117 396 I CA 1.568 62.795 61.300 -0.121 0.000 1.404 396 I CB -0.413 37.553 38.000 -0.055 0.000 1.071 396 I HN 0.332 nan 8.210 nan 0.000 0.419 397 F N 2.029 121.825 119.950 -0.256 0.000 2.095 397 F HA -0.273 4.258 4.527 0.008 0.000 0.298 397 F C 2.702 178.376 175.800 -0.210 0.000 1.104 397 F CA 1.808 59.620 58.000 -0.314 0.000 1.232 397 F CB -0.399 38.564 39.000 -0.061 0.000 0.987 397 F HN -0.152 nan 8.300 nan 0.000 0.475 398 R N 0.266 120.900 120.500 0.222 0.000 2.105 398 R HA -0.192 4.156 4.340 0.013 0.000 0.239 398 R C 2.059 178.335 176.300 -0.040 0.000 1.135 398 R CA 1.798 57.971 56.100 0.121 0.000 0.967 398 R CB -0.349 29.969 30.300 0.031 0.000 0.861 398 R HN 0.311 nan 8.270 nan 0.000 0.442 399 N N -0.056 118.582 118.700 -0.103 0.000 2.084 399 N HA -0.135 4.613 4.740 0.013 0.000 0.190 399 N C 1.803 177.228 175.510 -0.142 0.000 1.030 399 N CA 1.421 54.403 53.050 -0.113 0.000 0.849 399 N CB -0.436 37.979 38.487 -0.120 0.000 1.012 399 N HN 0.040 nan 8.380 nan 0.000 0.423 400 V N 1.259 121.029 119.914 -0.240 0.000 2.332 400 V HA -0.158 3.970 4.120 0.013 0.000 0.248 400 V C 2.174 178.128 176.094 -0.233 0.000 1.055 400 V CA 1.694 63.829 62.300 -0.275 0.000 1.038 400 V CB -0.638 30.883 31.823 -0.503 0.000 0.651 400 V HN 0.320 nan 8.190 nan 0.000 0.450 401 V N -1.849 117.899 119.914 -0.277 0.000 3.649 401 V HA 0.222 4.350 4.120 0.013 0.000 0.275 401 V C 0.666 176.722 176.094 -0.063 0.000 1.281 401 V CA -0.125 62.066 62.300 -0.183 0.000 1.143 401 V CB -0.531 31.147 31.823 -0.241 0.000 0.892 401 V HN 0.478 nan 8.190 nan 0.000 0.441 402 D N 1.529 121.896 120.400 -0.054 0.000 2.583 402 D HA 0.351 4.999 4.640 0.013 0.000 0.232 402 D C 1.501 177.799 176.300 -0.003 0.000 1.128 402 D CA 2.174 56.165 54.000 -0.016 0.000 0.859 402 D CB 0.407 41.194 40.800 -0.021 0.000 1.169 402 D HN 0.615 nan 8.370 nan 0.000 0.481 403 G N 2.963 111.771 108.800 0.014 0.000 2.241 403 G HA2 -0.260 3.708 3.960 0.013 0.000 0.244 403 G HA3 -0.260 3.708 3.960 0.013 0.000 0.244 403 G C 0.199 175.116 174.900 0.029 0.000 0.998 403 G CA 0.104 45.214 45.100 0.018 0.000 0.621 403 G HN 0.596 nan 8.290 nan 0.000 0.519 404 Q N 1.787 121.606 119.800 0.032 0.000 2.314 404 Q HA 0.389 4.737 4.340 0.013 0.000 0.258 404 Q C -1.991 174.057 176.000 0.080 0.000 0.954 404 Q CA -1.287 54.545 55.803 0.048 0.000 0.890 404 Q CB 1.381 30.141 28.738 0.037 0.000 1.210 404 Q HN 0.439 nan 8.270 nan 0.000 0.410 405 P HA 0.097 nan 4.420 nan 0.000 0.276 405 P C -0.657 176.751 177.300 0.180 0.000 1.244 405 P CA -0.435 62.739 63.100 0.124 0.000 0.801 405 P CB 0.492 32.256 31.700 0.107 0.000 1.006 406 F N 2.616 122.581 119.950 0.025 0.000 2.506 406 F HA 0.282 4.811 4.527 0.004 0.000 0.371 406 F C -0.156 175.716 175.800 0.119 0.000 1.078 406 F CA 1.003 59.019 58.000 0.027 0.000 1.195 406 F CB 0.137 39.038 39.000 -0.165 0.000 1.099 406 F HN 0.334 nan 8.300 nan 0.000 0.548 407 T N 2.630 117.072 114.554 -0.187 0.000 2.754 407 T HA 0.270 4.628 4.350 0.013 0.000 0.296 407 T C -0.455 174.237 174.700 -0.014 0.000 1.205 407 T CA -1.314 60.755 62.100 -0.053 0.000 1.009 407 T CB 1.130 70.041 68.868 0.070 0.000 1.368 407 T HN 0.488 nan 8.240 nan 0.000 0.509 408 N N 0.880 119.648 118.700 0.113 0.000 2.707 408 N HA -0.137 4.611 4.740 0.013 0.000 0.253 408 N C -0.535 175.135 175.510 0.267 0.000 0.998 408 N CA 0.482 53.653 53.050 0.202 0.000 0.751 408 N CB -0.541 38.079 38.487 0.223 0.000 0.920 408 N HN 0.701 nan 8.380 nan 0.000 0.539 409 W N 1.117 122.452 121.300 0.057 0.000 2.216 409 W HA 0.314 4.979 4.660 0.009 0.000 0.326 409 W C -0.479 176.185 176.519 0.243 0.000 1.319 409 W CA -0.193 57.222 57.345 0.117 0.000 1.213 409 W CB 0.301 29.831 29.460 0.118 0.000 1.171 409 W HN 0.232 nan 8.180 nan 0.000 0.557 410 Y N 5.291 125.135 120.300 -0.759 0.000 2.524 410 Y HA 0.419 4.976 4.550 0.011 0.000 0.347 410 Y C -1.593 173.851 175.900 -0.759 0.000 1.005 410 Y CA -0.859 56.953 58.100 -0.480 0.000 1.025 410 Y CB 1.493 39.862 38.460 -0.152 0.000 1.275 410 Y HN 0.532 nan 8.280 nan 0.000 0.460 411 D N 1.841 121.349 120.400 -1.487 0.000 2.654 411 D HA 0.185 4.833 4.640 0.013 0.000 0.231 411 D C -1.226 174.557 176.300 -0.862 0.000 1.239 411 D CA -0.811 52.615 54.000 -0.957 0.000 0.790 411 D CB 0.941 41.652 40.800 -0.148 0.000 1.480 411 D HN 0.460 nan 8.370 nan 0.000 0.442 412 N N 1.131 119.623 118.700 -0.346 0.000 2.295 412 N HA 0.192 4.940 4.740 0.013 0.000 0.221 412 N C 1.333 176.881 175.510 0.063 0.000 1.129 412 N CA 0.224 53.271 53.050 -0.005 0.000 0.836 412 N CB 0.225 38.877 38.487 0.274 0.000 1.040 412 N HN 1.054 nan 8.380 nan 0.000 0.494 413 G N -1.401 107.411 108.800 0.021 0.000 2.168 413 G HA2 -0.330 3.638 3.960 0.013 0.000 0.263 413 G HA3 -0.330 3.638 3.960 0.013 0.000 0.263 413 G C 0.379 175.314 174.900 0.058 0.000 0.977 413 G CA 0.788 45.932 45.100 0.072 0.000 0.659 413 G HN 0.646 nan 8.290 nan 0.000 0.533 414 S N -0.935 114.789 115.700 0.041 0.000 3.697 414 S HA 0.426 4.904 4.470 0.013 0.000 0.184 414 S C 0.949 175.485 174.600 -0.107 0.000 1.045 414 S CA 0.760 58.963 58.200 0.005 0.000 1.330 414 S CB 0.155 63.452 63.200 0.161 0.000 1.393 414 S HN 0.297 nan 8.310 nan 0.000 0.855 415 N N 0.601 119.214 118.700 -0.145 0.000 2.299 415 N HA 0.342 5.090 4.740 0.013 0.000 0.246 415 N C -1.294 174.091 175.510 -0.208 0.000 1.254 415 N CA -0.086 52.838 53.050 -0.210 0.000 0.879 415 N CB 1.146 39.476 38.487 -0.262 0.000 1.214 415 N HN 0.281 nan 8.380 nan 0.000 0.510 416 Q N 1.528 121.237 119.800 -0.152 0.000 2.394 416 Q HA 0.449 4.796 4.340 0.013 0.000 0.259 416 Q C -0.763 175.114 176.000 -0.204 0.000 1.021 416 Q CA -0.687 55.003 55.803 -0.189 0.000 0.805 416 Q CB 1.978 30.716 28.738 -0.000 0.000 1.226 416 Q HN 0.118 nan 8.270 nan 0.000 0.476 417 V N -1.205 118.548 119.914 -0.269 0.000 3.126 417 V HA 1.058 5.186 4.120 0.013 0.000 0.314 417 V C -1.073 174.814 176.094 -0.344 0.000 1.138 417 V CA -0.860 61.202 62.300 -0.395 0.000 1.034 417 V CB 1.970 33.528 31.823 -0.442 0.000 1.075 417 V HN 0.714 nan 8.190 nan 0.000 0.442 418 A N 1.626 124.132 122.820 -0.524 0.000 2.608 418 A HA 1.000 5.328 4.320 0.013 0.000 0.292 418 A C -1.237 176.094 177.584 -0.421 0.000 1.066 418 A CA -0.159 51.567 52.037 -0.520 0.000 0.676 418 A CB 1.658 20.325 19.000 -0.556 0.000 1.277 418 A HN 2.442 nan 8.150 nan 0.000 0.413 419 F N -1.210 118.348 119.950 -0.653 0.000 2.741 419 F HA 0.833 5.363 4.527 0.005 0.000 0.311 419 F C -0.083 175.474 175.800 -0.406 0.000 1.149 419 F CA -0.308 57.464 58.000 -0.381 0.000 0.930 419 F CB 0.774 39.649 39.000 -0.207 0.000 1.312 419 F HN 1.156 nan 8.300 nan 0.000 0.450 420 G N 0.624 109.536 108.800 0.187 0.000 2.600 420 G HA2 0.684 4.652 3.960 0.013 0.000 0.303 420 G HA3 0.684 4.652 3.960 0.013 0.000 0.303 420 G C -1.548 173.517 174.900 0.276 0.000 1.253 420 G CA -1.300 43.982 45.100 0.304 0.000 0.974 420 G HN 0.594 nan 8.290 nan 0.000 0.483 421 R N 0.405 121.046 120.500 0.235 0.000 2.352 421 R HA 0.486 4.834 4.340 0.013 0.000 0.304 421 R C 0.868 177.232 176.300 0.106 0.000 1.104 421 R CA 0.053 56.267 56.100 0.190 0.000 0.991 421 R CB 0.370 30.788 30.300 0.197 0.000 1.140 421 R HN 1.268 nan 8.270 nan 0.000 0.540 422 G N 3.514 112.374 108.800 0.100 0.000 2.596 422 G HA2 -0.429 3.539 3.960 0.013 0.000 0.295 422 G HA3 -0.429 3.539 3.960 0.013 0.000 0.295 422 G C 0.346 175.279 174.900 0.055 0.000 1.240 422 G CA 0.637 45.778 45.100 0.068 0.000 0.985 422 G HN 0.660 nan 8.290 nan 0.000 0.555 423 N N 0.694 119.414 118.700 0.034 0.000 2.273 423 N HA 0.166 4.914 4.740 0.013 0.000 0.231 423 N C 1.359 176.881 175.510 0.019 0.000 1.134 423 N CA 0.198 53.262 53.050 0.024 0.000 0.856 423 N CB 0.426 38.928 38.487 0.025 0.000 1.068 423 N HN 0.670 nan 8.380 nan 0.000 0.510 424 R N -0.835 119.667 120.500 0.003 0.000 2.373 424 R HA 0.319 4.667 4.340 0.013 0.000 0.221 424 R C 0.209 176.459 176.300 -0.084 0.000 0.893 424 R CA 0.360 56.444 56.100 -0.027 0.000 1.049 424 R CB 1.126 31.389 30.300 -0.061 0.000 1.119 424 R HN 0.248 nan 8.270 nan 0.000 0.535 425 G N 0.460 109.222 108.800 -0.064 0.000 2.673 425 G HA2 0.497 4.465 3.960 0.013 0.000 0.292 425 G HA3 0.497 4.465 3.960 0.013 0.000 0.292 425 G C -2.108 172.915 174.900 0.205 0.000 1.450 425 G CA -0.413 44.637 45.100 -0.082 0.000 0.837 425 G HN 0.005 nan 8.290 nan 0.000 0.505 426 F N 0.514 120.512 119.950 0.081 0.000 2.628 426 F HA 0.800 5.333 4.527 0.010 0.000 0.309 426 F C -1.176 174.543 175.800 -0.134 0.000 1.108 426 F CA -1.034 56.932 58.000 -0.056 0.000 0.971 426 F CB 2.056 40.982 39.000 -0.124 0.000 1.279 426 F HN 0.525 nan 8.300 nan 0.000 0.441 427 I N 5.352 125.310 120.570 -1.020 0.000 2.686 427 I HA 0.742 4.919 4.170 0.013 0.000 0.295 427 I C -1.805 173.566 176.117 -1.243 0.000 1.114 427 I CA -0.775 59.931 61.300 -0.991 0.000 1.038 427 I CB 1.996 39.400 38.000 -0.993 0.000 1.238 427 I HN 0.371 nan 8.210 nan 0.000 0.420 428 V N 6.862 126.145 119.914 -1.051 0.000 2.588 428 V HA 0.537 4.665 4.120 0.013 0.000 0.304 428 V C -1.043 174.584 176.094 -0.779 0.000 1.042 428 V CA -0.502 61.263 62.300 -0.891 0.000 0.877 428 V CB 1.718 33.012 31.823 -0.882 0.000 0.996 428 V HN 0.470 nan 8.190 nan 0.000 0.425 429 F N 2.450 122.150 119.950 -0.416 0.000 2.532 429 F HA 0.616 5.148 4.527 0.008 0.000 0.321 429 F C 0.114 175.694 175.800 -0.367 0.000 1.089 429 F CA -0.742 57.096 58.000 -0.271 0.000 0.926 429 F CB 1.990 40.856 39.000 -0.222 0.000 1.168 429 F HN 0.486 nan 8.300 nan 0.000 0.459 430 N N 1.640 120.301 118.700 -0.065 0.000 2.576 430 N HA 0.202 4.949 4.740 0.013 0.000 0.269 430 N C -1.132 174.308 175.510 -0.117 0.000 1.058 430 N CA -0.311 52.654 53.050 -0.142 0.000 0.860 430 N CB 0.581 39.021 38.487 -0.079 0.000 1.249 430 N HN 0.566 nan 8.380 nan 0.000 0.525 431 N N 2.061 120.652 118.700 -0.181 0.000 2.401 431 N HA 0.202 4.950 4.740 0.013 0.000 0.264 431 N C -1.160 174.184 175.510 -0.277 0.000 1.238 431 N CA -0.227 52.709 53.050 -0.189 0.000 0.889 431 N CB 0.292 38.663 38.487 -0.192 0.000 1.196 431 N HN 0.488 nan 8.380 nan 0.000 0.511 432 D N -0.757 119.387 120.400 -0.426 0.000 2.385 432 D HA 0.185 4.833 4.640 0.013 0.000 0.254 432 D C -0.129 175.834 176.300 -0.562 0.000 1.053 432 D CA -0.220 53.335 54.000 -0.742 0.000 0.992 432 D CB 1.003 40.871 40.800 -1.554 0.000 1.145 432 D HN 0.097 nan 8.370 nan 0.000 0.523 433 D N 0.579 120.698 120.400 -0.467 0.000 2.413 433 D HA 0.132 4.780 4.640 0.013 0.000 0.237 433 D C -0.117 176.298 176.300 0.192 0.000 1.171 433 D CA 0.015 53.992 54.000 -0.038 0.000 0.839 433 D CB 0.015 40.895 40.800 0.132 0.000 0.950 433 D HN 0.306 nan 8.370 nan 0.000 0.499 434 W N -1.217 120.120 121.300 0.062 0.000 3.042 434 W HA 0.509 5.178 4.660 0.014 0.000 0.342 434 W C -0.534 176.042 176.519 0.095 0.000 1.240 434 W CA -1.018 56.368 57.345 0.069 0.000 1.166 434 W CB 0.025 29.523 29.460 0.063 0.000 1.469 434 W HN -0.425 nan 8.180 nan 0.000 0.579 435 S N 1.244 117.151 115.700 0.345 0.000 2.584 435 S HA 0.388 4.866 4.470 0.013 0.000 0.270 435 S C -1.171 173.622 174.600 0.321 0.000 1.346 435 S CA -0.228 58.121 58.200 0.248 0.000 1.018 435 S CB 0.300 63.613 63.200 0.188 0.000 0.899 435 S HN 0.408 nan 8.310 nan 0.000 0.542 436 F N 1.956 121.967 119.950 0.103 0.000 2.449 436 F HA 0.569 5.105 4.527 0.015 0.000 0.342 436 F C -0.135 175.704 175.800 0.064 0.000 1.127 436 F CA -0.344 57.713 58.000 0.095 0.000 0.975 436 F CB 1.350 40.371 39.000 0.035 0.000 1.146 436 F HN 0.420 nan 8.300 nan 0.000 0.444 437 S N 7.561 122.871 115.700 -0.650 0.000 2.737 437 S HA 0.761 5.239 4.470 0.013 0.000 0.269 437 S C -1.966 172.259 174.600 -0.626 0.000 1.150 437 S CA -0.430 57.485 58.200 -0.476 0.000 1.077 437 S CB 0.522 63.678 63.200 -0.073 0.000 1.075 437 S HN 0.816 nan 8.310 nan 0.000 0.476 438 L N 3.336 124.034 121.223 -0.876 0.000 2.710 438 L HA 0.624 4.972 4.340 0.013 0.000 0.260 438 L C -0.832 175.832 176.870 -0.343 0.000 0.993 438 L CA -0.052 54.476 54.840 -0.520 0.000 0.877 438 L CB 2.097 43.767 42.059 -0.648 0.000 1.461 438 L HN 0.494 nan 8.230 nan 0.000 0.413 439 T N 3.598 118.130 114.554 -0.035 0.000 2.743 439 T HA 0.650 5.008 4.350 0.013 0.000 0.293 439 T C -0.786 173.931 174.700 0.029 0.000 0.945 439 T CA -0.146 61.999 62.100 0.076 0.000 1.030 439 T CB 0.458 69.397 68.868 0.118 0.000 0.912 439 T HN 0.250 nan 8.240 nan 0.000 0.483 440 L N 3.245 124.538 121.223 0.117 0.000 2.333 440 L HA 0.522 4.870 4.340 0.013 0.000 0.269 440 L C 0.072 176.919 176.870 -0.039 0.000 1.010 440 L CA -0.974 53.899 54.840 0.056 0.000 0.818 440 L CB 1.742 43.896 42.059 0.159 0.000 1.306 440 L HN 0.534 nan 8.230 nan 0.000 0.430 441 Q N 0.209 119.957 119.800 -0.086 0.000 2.307 441 Q HA 0.242 4.590 4.340 0.013 0.000 0.259 441 Q C 0.703 176.436 176.000 -0.445 0.000 0.998 441 Q CA 0.459 56.170 55.803 -0.154 0.000 0.923 441 Q CB 0.985 29.696 28.738 -0.045 0.000 1.196 441 Q HN 0.750 nan 8.270 nan 0.000 0.416 442 T N 0.387 114.575 114.554 -0.609 0.000 3.057 442 T HA 0.241 4.599 4.350 0.013 0.000 0.254 442 T C 1.318 175.735 174.700 -0.471 0.000 1.094 442 T CA 0.436 61.875 62.100 -1.101 0.000 1.088 442 T CB -0.121 68.242 68.868 -0.842 0.000 0.934 442 T HN 1.028 nan 8.240 nan 0.000 0.497 443 G N 1.350 110.012 108.800 -0.231 0.000 2.168 443 G HA2 -0.219 3.748 3.960 0.013 0.000 0.263 443 G HA3 -0.219 3.748 3.960 0.013 0.000 0.263 443 G C -0.044 174.815 174.900 -0.068 0.000 0.977 443 G CA 0.524 45.571 45.100 -0.089 0.000 0.659 443 G HN 0.648 nan 8.290 nan 0.000 0.533 444 L N 0.422 121.573 121.223 -0.120 0.000 2.375 444 L HA 0.518 4.865 4.340 0.013 0.000 0.268 444 L C -1.808 175.069 176.870 0.012 0.000 1.058 444 L CA -2.394 52.402 54.840 -0.073 0.000 0.803 444 L CB 1.164 43.078 42.059 -0.241 0.000 1.212 444 L HN -0.143 nan 8.230 nan 0.000 0.451 445 P HA 0.097 nan 4.420 nan 0.000 0.271 445 P C -0.739 176.664 177.300 0.172 0.000 1.218 445 P CA -0.316 62.853 63.100 0.115 0.000 0.780 445 P CB 0.652 32.420 31.700 0.113 0.000 0.901 446 A N 2.132 125.013 122.820 0.102 0.000 2.520 446 A HA 0.509 4.837 4.320 0.013 0.000 0.235 446 A C 0.822 178.470 177.584 0.107 0.000 1.065 446 A CA 1.224 53.324 52.037 0.105 0.000 0.764 446 A CB -0.942 18.089 19.000 0.052 0.000 1.002 446 A HN 0.773 nan 8.150 nan 0.000 0.502 447 G N -0.267 108.608 108.800 0.125 0.000 2.369 447 G HA2 0.436 4.404 3.960 0.013 0.000 0.293 447 G HA3 0.436 4.404 3.960 0.013 0.000 0.293 447 G C -0.746 174.175 174.900 0.035 0.000 1.301 447 G CA -0.199 44.903 45.100 0.004 0.000 0.913 447 G HN 1.014 nan 8.290 nan 0.000 0.540 448 T N 0.953 115.434 114.554 -0.121 0.000 2.771 448 T HA 0.652 5.010 4.350 0.013 0.000 0.281 448 T C -1.190 173.330 174.700 -0.301 0.000 0.982 448 T CA 0.093 62.125 62.100 -0.114 0.000 0.978 448 T CB 0.749 69.601 68.868 -0.026 0.000 0.930 448 T HN 0.392 nan 8.240 nan 0.000 0.447 449 Y N 0.485 120.652 120.300 -0.221 0.000 2.468 449 Y HA 0.443 5.000 4.550 0.011 0.000 0.342 449 Y C 0.406 176.181 175.900 -0.208 0.000 1.021 449 Y CA -1.238 56.752 58.100 -0.183 0.000 1.079 449 Y CB 1.028 39.404 38.460 -0.141 0.000 1.226 449 Y HN 0.569 nan 8.280 nan 0.000 0.460 450 c N 2.219 120.801 118.600 -0.030 0.000 2.435 450 c HA 0.184 4.762 4.570 0.013 0.000 0.375 450 c C 0.292 174.346 174.090 -0.061 0.000 1.281 450 c CA -0.721 55.566 56.329 -0.070 0.000 1.963 450 c CB -0.507 41.957 42.510 -0.076 0.000 2.490 450 c HN 0.774 nan 8.230 nan 0.000 0.557 451 D N 1.754 122.114 120.400 -0.066 0.000 2.371 451 D HA 0.154 4.802 4.640 0.013 0.000 0.256 451 D C 0.969 177.222 176.300 -0.078 0.000 1.193 451 D CA -0.291 53.668 54.000 -0.068 0.000 0.881 451 D CB 0.988 41.741 40.800 -0.079 0.000 1.143 451 D HN 0.438 nan 8.370 nan 0.000 0.473 452 V N 2.526 122.400 119.914 -0.065 0.000 3.623 452 V HA 0.035 4.163 4.120 0.013 0.000 0.271 452 V C 1.410 177.465 176.094 -0.066 0.000 1.248 452 V CA 0.226 62.511 62.300 -0.025 0.000 1.156 452 V CB -0.659 31.214 31.823 0.083 0.000 0.870 452 V HN 0.511 nan 8.190 nan 0.000 0.453 453 I N 2.125 122.582 120.570 -0.188 0.000 2.385 453 I HA -0.012 4.166 4.170 0.013 0.000 0.244 453 I C 2.751 178.751 176.117 -0.196 0.000 1.089 453 I CA 1.906 63.023 61.300 -0.305 0.000 1.410 453 I CB -1.148 36.396 38.000 -0.759 0.000 1.117 453 I HN 0.572 nan 8.210 nan 0.000 0.429 454 S N -0.127 115.469 115.700 -0.174 0.000 2.489 454 S HA 0.232 4.710 4.470 0.013 0.000 0.228 454 S C 1.086 175.650 174.600 -0.061 0.000 0.995 454 S CA 0.496 58.633 58.200 -0.106 0.000 0.934 454 S CB -0.105 63.038 63.200 -0.094 0.000 0.771 454 S HN 0.450 nan 8.310 nan 0.000 0.522 455 G N -0.286 108.482 108.800 -0.054 0.000 2.772 455 G HA2 0.559 4.527 3.960 0.013 0.000 0.284 455 G HA3 0.559 4.527 3.960 0.013 0.000 0.284 455 G C -2.182 172.711 174.900 -0.011 0.000 1.217 455 G CA -0.556 44.529 45.100 -0.027 0.000 0.831 455 G HN 0.216 nan 8.290 nan 0.000 0.523 456 D N -0.410 119.986 120.400 -0.006 0.000 2.602 456 D HA 0.300 4.948 4.640 0.013 0.000 0.236 456 D C -1.094 175.201 176.300 -0.008 0.000 1.209 456 D CA -0.560 53.444 54.000 0.006 0.000 0.831 456 D CB 2.906 43.721 40.800 0.025 0.000 1.478 456 D HN 0.391 nan 8.370 nan 0.000 0.438 457 K N 1.769 122.165 120.400 -0.008 0.000 2.276 457 K HA 0.379 4.707 4.320 0.013 0.000 0.285 457 K C -0.998 175.599 176.600 -0.006 0.000 1.062 457 K CA -0.289 55.986 56.287 -0.020 0.000 0.918 457 K CB 0.497 32.980 32.500 -0.028 0.000 1.055 457 K HN 0.276 nan 8.250 nan 0.000 0.477 458 I N 4.856 125.420 120.570 -0.009 0.000 2.468 458 I HA 0.132 4.310 4.170 0.013 0.000 0.284 458 I C -0.634 175.479 176.117 -0.007 0.000 1.038 458 I CA -0.667 60.632 61.300 -0.002 0.000 1.083 458 I CB 1.359 39.361 38.000 0.003 0.000 1.223 458 I HN 0.832 nan 8.210 nan 0.000 0.443 459 N N 5.062 123.758 118.700 -0.006 0.000 2.688 459 N HA -0.207 4.541 4.740 0.013 0.000 0.258 459 N C 1.082 176.584 175.510 -0.014 0.000 1.016 459 N CA 1.217 54.261 53.050 -0.008 0.000 0.747 459 N CB -0.928 37.556 38.487 -0.005 0.000 0.895 459 N HN 1.140 nan 8.380 nan 0.000 0.543 460 G N -1.261 107.527 108.800 -0.021 0.000 2.155 460 G HA2 -0.336 3.632 3.960 0.013 0.000 0.257 460 G HA3 -0.336 3.632 3.960 0.013 0.000 0.257 460 G C 0.038 174.920 174.900 -0.029 0.000 0.983 460 G CA 0.599 45.682 45.100 -0.028 0.000 0.676 460 G HN 0.646 nan 8.290 nan 0.000 0.528 461 N N -1.500 117.184 118.700 -0.026 0.000 2.774 461 N HA 0.617 5.365 4.740 0.013 0.000 0.264 461 N C -0.757 174.736 175.510 -0.029 0.000 1.415 461 N CA 0.130 53.166 53.050 -0.024 0.000 0.815 461 N CB 1.718 40.197 38.487 -0.014 0.000 1.514 461 N HN 0.148 nan 8.380 nan 0.000 0.523 462 c N 0.119 118.702 118.600 -0.030 0.000 2.411 462 c HA 0.445 5.023 4.570 0.013 0.000 0.330 462 c C 1.907 175.983 174.090 -0.023 0.000 1.224 462 c CA -0.528 55.781 56.329 -0.034 0.000 1.770 462 c CB 0.901 43.379 42.510 -0.053 0.000 2.297 462 c HN 0.868 nan 8.230 nan 0.000 0.507 463 T N -0.926 113.617 114.554 -0.019 0.000 3.081 463 T HA 0.299 4.657 4.350 0.013 0.000 0.255 463 T C 0.819 175.509 174.700 -0.017 0.000 1.113 463 T CA 0.778 62.870 62.100 -0.013 0.000 1.082 463 T CB 0.133 68.998 68.868 -0.006 0.000 0.939 463 T HN 0.886 nan 8.240 nan 0.000 0.506 464 G N 0.779 109.562 108.800 -0.028 0.000 3.264 464 G HA2 0.652 4.619 3.960 0.013 0.000 0.168 464 G HA3 0.652 4.619 3.960 0.013 0.000 0.168 464 G C -0.660 174.216 174.900 -0.040 0.000 1.145 464 G CA -1.277 43.803 45.100 -0.033 0.000 0.855 464 G HN 0.399 nan 8.290 nan 0.000 0.629 465 I N 0.882 121.423 120.570 -0.049 0.000 2.872 465 I HA 0.116 4.294 4.170 0.013 0.000 0.291 465 I C 0.123 176.184 176.117 -0.093 0.000 1.216 465 I CA 0.742 62.009 61.300 -0.055 0.000 1.424 465 I CB 0.602 38.573 38.000 -0.049 0.000 1.351 465 I HN 0.179 nan 8.210 nan 0.000 0.592 466 K N 6.094 126.410 120.400 -0.140 0.000 2.316 466 K HA 0.622 4.949 4.320 0.013 0.000 0.251 466 K C -1.156 175.162 176.600 -0.469 0.000 0.934 466 K CA -0.748 55.364 56.287 -0.290 0.000 0.802 466 K CB 2.251 34.562 32.500 -0.315 0.000 1.171 466 K HN 0.312 nan 8.250 nan 0.000 0.426 467 I N 3.137 123.403 120.570 -0.507 0.000 2.433 467 I HA 0.273 4.451 4.170 0.013 0.000 0.292 467 I C -0.928 174.849 176.117 -0.567 0.000 1.001 467 I CA -0.853 60.144 61.300 -0.505 0.000 1.119 467 I CB 1.183 38.988 38.000 -0.325 0.000 1.289 467 I HN 0.546 nan 8.210 nan 0.000 0.438 468 Y N 4.840 125.084 120.300 -0.094 0.000 2.369 468 Y HA 0.443 5.002 4.550 0.015 0.000 0.337 468 Y C 0.266 176.136 175.900 -0.050 0.000 0.961 468 Y CA -0.890 57.190 58.100 -0.033 0.000 1.186 468 Y CB 1.473 39.903 38.460 -0.050 0.000 1.139 468 Y HN 0.171 nan 8.280 nan 0.000 0.494 469 V N 3.995 123.994 119.914 0.142 0.000 2.407 469 V HA 0.347 4.475 4.120 0.013 0.000 0.278 469 V C 0.314 176.456 176.094 0.080 0.000 1.037 469 V CA -0.729 61.613 62.300 0.070 0.000 0.900 469 V CB 1.149 33.025 31.823 0.089 0.000 0.983 469 V HN 0.912 nan 8.190 nan 0.000 0.459 470 S N 2.677 118.396 115.700 0.033 0.000 2.652 470 S HA 0.212 4.690 4.470 0.013 0.000 0.267 470 S C 0.748 175.359 174.600 0.018 0.000 1.201 470 S CA -0.464 57.750 58.200 0.023 0.000 0.996 470 S CB 0.747 63.950 63.200 0.005 0.000 1.054 470 S HN 0.653 nan 8.310 nan 0.000 0.561 471 D N 0.978 121.385 120.400 0.011 0.000 2.263 471 D HA -0.048 4.600 4.640 0.013 0.000 0.208 471 D C 0.928 177.231 176.300 0.005 0.000 0.971 471 D CA 1.398 55.403 54.000 0.009 0.000 0.867 471 D CB -0.485 40.318 40.800 0.005 0.000 0.929 471 D HN 0.822 nan 8.370 nan 0.000 0.492 472 D N -1.464 118.936 120.400 -0.001 0.000 2.328 472 D HA 0.197 4.845 4.640 0.013 0.000 0.221 472 D C 1.504 177.794 176.300 -0.017 0.000 1.072 472 D CA 0.514 54.511 54.000 -0.005 0.000 0.850 472 D CB 0.038 40.836 40.800 -0.003 0.000 0.922 472 D HN 0.129 nan 8.370 nan 0.000 0.516 473 G N 0.008 108.795 108.800 -0.023 0.000 2.176 473 G HA2 -0.318 3.650 3.960 0.013 0.000 0.253 473 G HA3 -0.318 3.650 3.960 0.013 0.000 0.253 473 G C 0.201 175.046 174.900 -0.093 0.000 0.979 473 G CA 0.130 45.197 45.100 -0.056 0.000 0.641 473 G HN 0.447 nan 8.290 nan 0.000 0.530 474 K N 0.452 120.817 120.400 -0.058 0.000 2.154 474 K HA 0.726 5.054 4.320 0.013 0.000 0.264 474 K C 0.219 176.786 176.600 -0.055 0.000 1.008 474 K CA 0.294 56.548 56.287 -0.055 0.000 0.937 474 K CB 1.548 34.035 32.500 -0.020 0.000 1.002 474 K HN 0.854 nan 8.250 nan 0.000 0.469 475 A N 1.385 124.174 122.820 -0.052 0.000 2.604 475 A HA 0.316 4.643 4.320 0.013 0.000 0.295 475 A C -1.910 175.574 177.584 -0.167 0.000 1.067 475 A CA -0.714 51.234 52.037 -0.148 0.000 0.683 475 A CB 1.034 19.842 19.000 -0.319 0.000 1.281 475 A HN 0.827 nan 8.150 nan 0.000 0.407 476 H N 0.182 119.061 119.070 -0.318 0.000 2.489 476 H HA 0.709 5.273 4.556 0.014 0.000 0.322 476 H C -1.541 173.537 175.328 -0.416 0.000 1.091 476 H CA -0.070 55.847 56.048 -0.219 0.000 1.291 476 H CB 0.463 30.156 29.762 -0.116 0.000 1.436 476 H HN 0.416 nan 8.280 nan 0.000 0.480 477 F N 2.219 121.922 119.950 -0.413 0.000 2.520 477 F HA 0.379 4.914 4.527 0.013 0.000 0.322 477 F C -0.078 175.574 175.800 -0.247 0.000 1.103 477 F CA -0.710 57.199 58.000 -0.151 0.000 0.926 477 F CB 2.167 41.225 39.000 0.097 0.000 1.154 477 F HN 0.416 nan 8.300 nan 0.000 0.453 478 S N 4.552 120.320 115.700 0.114 0.000 2.756 478 S HA 0.743 5.221 4.470 0.013 0.000 0.303 478 S C -1.136 173.564 174.600 0.167 0.000 1.135 478 S CA -0.368 57.892 58.200 0.099 0.000 1.066 478 S CB 0.150 63.414 63.200 0.107 0.000 1.008 478 S HN 0.523 nan 8.310 nan 0.000 0.482 479 I N 3.574 124.282 120.570 0.230 0.000 2.439 479 I HA 0.338 4.516 4.170 0.013 0.000 0.285 479 I C 0.217 176.425 176.117 0.150 0.000 1.021 479 I CA -0.625 60.780 61.300 0.174 0.000 1.091 479 I CB 2.053 40.150 38.000 0.162 0.000 1.242 479 I HN 0.554 nan 8.210 nan 0.000 0.439 480 S N 4.560 120.321 115.700 0.102 0.000 2.584 480 S HA 0.110 4.588 4.470 0.013 0.000 0.273 480 S C 1.334 175.974 174.600 0.068 0.000 1.311 480 S CA -0.644 57.611 58.200 0.090 0.000 1.034 480 S CB 0.620 63.864 63.200 0.073 0.000 0.939 480 S HN 0.758 nan 8.310 nan 0.000 0.513 481 N N 2.972 121.708 118.700 0.059 0.000 2.609 481 N HA -0.043 4.705 4.740 0.013 0.000 0.190 481 N C 0.559 176.087 175.510 0.031 0.000 1.157 481 N CA 0.412 53.474 53.050 0.020 0.000 0.918 481 N CB -0.157 38.330 38.487 -0.000 0.000 0.978 481 N HN 0.377 nan 8.380 nan 0.000 0.448 482 S N -0.435 115.292 115.700 0.045 0.000 2.539 482 S HA 0.358 4.836 4.470 0.013 0.000 0.221 482 S C 0.778 175.402 174.600 0.039 0.000 0.987 482 S CA -0.439 57.785 58.200 0.041 0.000 0.929 482 S CB 0.338 63.565 63.200 0.044 0.000 0.832 482 S HN 0.611 nan 8.310 nan 0.000 0.492 483 A N 1.696 124.541 122.820 0.042 0.000 2.483 483 A HA 0.154 4.482 4.320 0.013 0.000 0.238 483 A C 1.318 178.924 177.584 0.037 0.000 1.070 483 A CA -0.123 51.936 52.037 0.036 0.000 0.770 483 A CB 0.115 19.138 19.000 0.037 0.000 1.008 483 A HN 0.442 nan 8.150 nan 0.000 0.497 484 E N 0.473 120.688 120.200 0.024 0.000 2.058 484 E HA -0.177 4.181 4.350 0.013 0.000 0.194 484 E C -0.492 176.138 176.600 0.050 0.000 0.997 484 E CA 1.456 57.871 56.400 0.024 0.000 0.801 484 E CB 0.093 29.794 29.700 0.002 0.000 0.746 484 E HN 0.714 nan 8.360 nan 0.000 0.450 485 D N 0.283 120.710 120.400 0.045 0.000 2.469 485 D HA 0.125 4.773 4.640 0.013 0.000 0.251 485 D C -2.243 174.122 176.300 0.108 0.000 1.173 485 D CA -1.433 52.632 54.000 0.107 0.000 0.882 485 D CB 1.718 42.510 40.800 -0.013 0.000 1.129 485 D HN 0.146 nan 8.370 nan 0.000 0.549 486 P HA 0.060 nan 4.420 nan 0.000 0.269 486 P C -0.690 176.736 177.300 0.208 0.000 1.601 486 P CA -0.083 63.106 63.100 0.149 0.000 0.831 486 P CB -0.760 31.000 31.700 0.100 0.000 1.688 487 F N -1.484 118.386 119.950 -0.134 0.000 2.641 487 F HA 0.650 5.183 4.527 0.010 0.000 0.308 487 F C -1.572 174.047 175.800 -0.302 0.000 1.105 487 F CA -2.289 55.516 58.000 -0.325 0.000 0.964 487 F CB 0.746 39.436 39.000 -0.517 0.000 1.294 487 F HN -0.325 nan 8.300 nan 0.000 0.442 488 I N 2.563 122.880 120.570 -0.422 0.000 2.509 488 I HA 0.815 4.993 4.170 0.013 0.000 0.293 488 I C -0.720 175.176 176.117 -0.369 0.000 1.020 488 I CA -1.180 59.908 61.300 -0.354 0.000 1.088 488 I CB 2.073 40.034 38.000 -0.066 0.000 1.267 488 I HN 1.012 nan 8.210 nan 0.000 0.430 489 A N 7.469 130.131 122.820 -0.263 0.000 2.398 489 A HA 0.883 5.211 4.320 0.013 0.000 0.301 489 A C -0.900 176.722 177.584 0.062 0.000 1.041 489 A CA -0.471 51.486 52.037 -0.135 0.000 0.711 489 A CB 1.295 20.164 19.000 -0.218 0.000 1.240 489 A HN 0.712 nan 8.150 nan 0.000 0.420 490 I N 0.084 120.757 120.570 0.173 0.000 2.828 490 I HA 0.949 5.127 4.170 0.013 0.000 0.302 490 I C -0.685 175.496 176.117 0.106 0.000 1.101 490 I CA -0.946 60.394 61.300 0.066 0.000 1.031 490 I CB 2.432 40.422 38.000 -0.017 0.000 1.231 490 I HN 0.943 nan 8.210 nan 0.000 0.427 491 H N 2.642 121.766 119.070 0.090 0.000 2.960 491 H HA 0.725 5.295 4.556 0.023 0.000 0.323 491 H C 0.437 175.838 175.328 0.122 0.000 1.326 491 H CA -0.374 55.645 56.048 -0.049 0.000 1.124 491 H CB 1.101 30.664 29.762 -0.331 0.000 1.853 491 H HN 0.671 nan 8.280 nan 0.000 0.536 492 A N 0.213 123.189 122.820 0.260 0.000 1.971 492 A HA -0.235 4.093 4.320 0.013 0.000 0.222 492 A C 1.549 179.247 177.584 0.190 0.000 1.182 492 A CA 2.128 54.298 52.037 0.222 0.000 0.649 492 A CB -0.699 18.363 19.000 0.104 0.000 0.818 492 A HN 0.722 nan 8.150 nan 0.000 0.458 493 E N -0.204 120.198 120.200 0.337 0.000 2.489 493 E HA -0.000 4.358 4.350 0.013 0.000 0.193 493 E C 1.572 178.224 176.600 0.086 0.000 1.057 493 E CA 0.858 57.386 56.400 0.214 0.000 0.866 493 E CB -0.069 29.765 29.700 0.224 0.000 0.916 493 E HN 0.757 nan 8.360 nan 0.000 0.500 494 S N -0.392 115.236 115.700 -0.119 0.000 2.554 494 S HA 0.133 4.611 4.470 0.013 0.000 0.226 494 S C 0.769 175.286 174.600 -0.138 0.000 0.980 494 S CA -0.441 57.638 58.200 -0.202 0.000 0.939 494 S CB 0.264 63.196 63.200 -0.446 0.000 0.832 494 S HN -0.037 nan 8.310 nan 0.000 0.486 495 K N 1.753 122.041 120.400 -0.188 0.000 2.298 495 K HA 0.364 4.691 4.320 0.013 0.000 0.280 495 K C -0.210 176.204 176.600 -0.309 0.000 1.032 495 K CA -0.518 55.459 56.287 -0.517 0.000 0.958 495 K CB 0.475 32.543 32.500 -0.720 0.000 0.978 495 K HN 0.313 nan 8.250 nan 0.000 0.472 496 L N 0.000 121.041 121.223 -0.303 0.000 2.949 496 L HA 0.000 4.348 4.340 0.013 0.000 0.249 496 L CA 0.000 54.736 54.840 -0.174 0.000 0.813 496 L CB 0.000 41.981 42.059 -0.130 0.000 0.961 496 L HN 0.000 nan 8.230 nan 0.000 0.502