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 3o6a_1_A DATA FIRST_RESID 7 DATA SEQUENCE AWDYDNNVIR GVNLGGWFVL EPYMTPSLFE PFQNGNDQSG VPVDEYHWTQ DATA SEQUENCE TLGKEAALRI LQKHWSTWIT EQDFKQISNL GLNFVRIPIG YWAFQLLDND DATA SEQUENCE PYVQGQVQYL EKALGWARKN NIRVWIDLHG APGSQNGYDN SGLRDSYNFQ DATA SEQUENCE NGDNTQVTLN VLNTIFKKYG GNEYSDVVIG IELLNEPLGP VLNMDKLKQF DATA SEQUENCE FLDGYNSLRQ TGSVTPVIIH DAFQVFGYWN NFLTVAEGQW NVVVDHHHYQ DATA SEQUENCE VYSGGELSRN INDHISVAcN WGWDAKKESH WNVAGEWSAA LTDcAKWLNG DATA SEQUENCE VNRGARYEGA YDNAPYIGSc QPLLDISQWS DEHKTDTRRY IEAQLDAFEY DATA SEQUENCE TGGWVFWSWK TENAPEWSFQ TLTYNGLFPQ PVTDRQFPNQ cGFH 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.761 177.584 0.295 0.000 1.274 7 A CA 0.000 52.149 52.037 0.186 0.000 0.836 7 A CB 0.000 19.110 19.000 0.184 0.000 0.831 8 W N 0.300 121.573 121.300 -0.045 0.000 3.107 8 W HA 0.552 5.491 4.660 0.465 0.000 0.331 8 W C -2.166 174.230 176.519 -0.204 0.000 1.204 8 W CA -0.217 57.019 57.345 -0.183 0.000 1.184 8 W CB 1.831 31.078 29.460 -0.354 0.000 1.421 8 W HN 0.107 nan 8.180 nan 0.000 0.544 9 D N 2.749 122.587 120.400 -0.937 0.000 2.408 9 D HA 0.172 5.087 4.640 0.459 0.000 0.261 9 D C 0.013 175.850 176.300 -0.772 0.000 1.190 9 D CA -0.371 53.241 54.000 -0.648 0.000 0.910 9 D CB 0.272 40.771 40.800 -0.500 0.000 1.097 9 D HN 0.250 nan 8.370 nan 0.000 0.522 10 Y N 1.159 121.082 120.300 -0.628 0.000 2.639 10 Y HA -0.054 4.770 4.550 0.457 0.000 0.297 10 Y C 1.679 177.216 175.900 -0.606 0.000 1.151 10 Y CA 0.465 58.148 58.100 -0.696 0.000 1.335 10 Y CB 0.251 37.959 38.460 -1.254 0.000 0.994 10 Y HN 0.336 nan 8.280 nan 0.000 0.548 11 D N -0.379 119.862 120.400 -0.265 0.000 2.107 11 D HA -0.117 4.798 4.640 0.459 0.000 0.204 11 D C 1.488 177.746 176.300 -0.070 0.000 0.978 11 D CA 1.281 55.279 54.000 -0.004 0.000 0.852 11 D CB -0.177 40.684 40.800 0.103 0.000 1.008 11 D HN 0.314 nan 8.370 nan 0.000 0.458 12 N N 0.220 118.821 118.700 -0.166 0.000 2.294 12 N HA 0.044 5.059 4.740 0.459 0.000 0.186 12 N C -0.176 175.196 175.510 -0.230 0.000 1.107 12 N CA -0.026 52.929 53.050 -0.157 0.000 0.884 12 N CB 0.453 38.854 38.487 -0.142 0.000 1.030 12 N HN 0.197 nan 8.380 nan 0.000 0.482 13 N N 0.074 118.527 118.700 -0.412 0.000 2.495 13 N HA 0.304 5.320 4.740 0.459 0.000 0.280 13 N C -0.888 174.516 175.510 -0.176 0.000 1.168 13 N CA -0.423 52.343 53.050 -0.472 0.000 0.978 13 N CB 2.370 40.112 38.487 -1.241 0.000 1.191 13 N HN -0.218 nan 8.380 nan 0.000 0.497 14 V N 2.347 122.243 119.914 -0.030 0.000 2.448 14 V HA 0.424 4.819 4.120 0.459 0.000 0.295 14 V C -0.585 175.554 176.094 0.075 0.000 1.025 14 V CA -0.752 61.580 62.300 0.054 0.000 0.859 14 V CB 0.704 32.556 31.823 0.049 0.000 0.988 14 V HN 0.560 nan 8.190 nan 0.000 0.431 15 I N 7.464 128.006 120.570 -0.047 0.000 2.533 15 I HA 0.320 4.765 4.170 0.459 0.000 0.284 15 I C 0.467 176.184 176.117 -0.667 0.000 1.109 15 I CA 0.303 61.378 61.300 -0.375 0.000 1.412 15 I CB 0.493 38.077 38.000 -0.695 0.000 1.396 15 I HN 0.538 nan 8.210 nan 0.000 0.543 16 R N 5.195 125.282 120.500 -0.689 0.000 2.415 16 R HA 0.507 5.122 4.340 0.459 0.000 0.292 16 R C -0.165 175.689 176.300 -0.743 0.000 1.295 16 R CA -0.403 54.973 56.100 -1.207 0.000 1.137 16 R CB 1.648 31.596 30.300 -0.587 0.000 1.135 16 R HN 0.795 nan 8.270 nan 0.000 0.560 17 G N 0.613 109.050 108.800 -0.605 0.000 2.730 17 G HA2 0.656 4.891 3.960 0.459 0.000 0.289 17 G HA3 0.656 4.891 3.960 0.459 0.000 0.289 17 G C -0.992 173.953 174.900 0.075 0.000 1.341 17 G CA -0.622 44.425 45.100 -0.088 0.000 0.932 17 G HN 0.253 nan 8.290 nan 0.000 0.481 18 V N -1.999 117.865 119.914 -0.084 0.000 2.925 18 V HA 0.594 4.989 4.120 0.459 0.000 0.311 18 V C -0.543 175.476 176.094 -0.124 0.000 1.104 18 V CA -1.500 60.773 62.300 -0.044 0.000 0.954 18 V CB 1.813 33.515 31.823 -0.203 0.000 1.022 18 V HN 0.648 nan 8.190 nan 0.000 0.427 19 N N 2.385 121.052 118.700 -0.055 0.000 2.508 19 N HA 0.387 5.402 4.740 0.459 0.000 0.264 19 N C -0.384 174.947 175.510 -0.298 0.000 1.216 19 N CA -0.194 52.757 53.050 -0.165 0.000 0.943 19 N CB 1.778 40.129 38.487 -0.226 0.000 1.113 19 N HN 0.717 nan 8.380 nan 0.000 0.447 20 L N 1.832 122.901 121.223 -0.258 0.000 2.783 20 L HA 0.294 4.909 4.340 0.459 0.000 0.235 20 L C 1.248 178.048 176.870 -0.118 0.000 1.260 20 L CA -0.620 54.100 54.840 -0.201 0.000 1.184 20 L CB -0.003 41.991 42.059 -0.108 0.000 1.472 20 L HN 0.437 nan 8.230 nan 0.000 0.426 21 G N -1.000 107.579 108.800 -0.368 0.000 2.507 21 G HA2 0.421 4.656 3.960 0.459 0.000 0.271 21 G HA3 0.421 4.656 3.960 0.459 0.000 0.271 21 G C 0.969 175.953 174.900 0.140 0.000 1.189 21 G CA 0.343 45.229 45.100 -0.357 0.000 0.859 21 G HN 0.579 nan 8.290 nan 0.000 0.542 22 G N -0.762 108.170 108.800 0.219 0.000 2.168 22 G HA2 -0.304 3.931 3.960 0.459 0.000 0.263 22 G HA3 -0.304 3.931 3.960 0.459 0.000 0.263 22 G C 0.838 175.809 174.900 0.118 0.000 0.977 22 G CA 1.092 46.268 45.100 0.125 0.000 0.659 22 G HN 0.712 nan 8.290 nan 0.000 0.533 23 W N 0.262 121.581 121.300 0.032 0.000 2.768 23 W HA 0.483 5.408 4.660 0.442 0.000 0.302 23 W C 1.787 178.358 176.519 0.087 0.000 1.080 23 W CA 1.490 58.805 57.345 -0.050 0.000 1.611 23 W CB -0.626 28.652 29.460 -0.302 0.000 1.179 23 W HN 0.098 nan 8.180 nan 0.000 0.512 24 F N 0.246 120.279 119.950 0.138 0.000 2.754 24 F HA 0.232 5.015 4.527 0.428 0.000 0.297 24 F C 0.197 176.080 175.800 0.138 0.000 1.122 24 F CA -0.172 57.793 58.000 -0.059 0.000 1.400 24 F CB -0.997 37.758 39.000 -0.409 0.000 1.117 24 F HN -0.454 nan 8.300 nan 0.000 0.587 25 V N 2.316 122.434 119.914 0.340 0.000 2.443 25 V HA 0.273 4.668 4.120 0.459 0.000 0.293 25 V C -0.033 176.236 176.094 0.293 0.000 1.021 25 V CA -1.121 61.420 62.300 0.402 0.000 0.848 25 V CB 2.060 34.115 31.823 0.386 0.000 0.998 25 V HN -0.076 nan 8.190 nan 0.000 0.424 26 L N 4.679 126.042 121.223 0.234 0.000 2.455 26 L HA 0.378 4.993 4.340 0.459 0.000 0.272 26 L C 0.349 177.258 176.870 0.065 0.000 1.174 26 L CA 0.281 55.149 54.840 0.047 0.000 0.869 26 L CB 0.390 42.394 42.059 -0.092 0.000 1.130 26 L HN 0.661 nan 8.230 nan 0.000 0.474 27 E N 4.555 124.731 120.200 -0.040 0.000 2.216 27 E HA 0.213 4.838 4.350 0.459 0.000 0.260 27 E C -1.943 174.500 176.600 -0.260 0.000 0.880 27 E CA -1.757 54.580 56.400 -0.105 0.000 0.765 27 E CB 2.181 31.849 29.700 -0.052 0.000 1.174 27 E HN 0.330 nan 8.360 nan 0.000 0.417 28 P HA -0.229 nan 4.420 nan 0.000 0.217 28 P C 1.119 178.423 177.300 0.006 0.000 1.151 28 P CA 1.400 64.168 63.100 -0.553 0.000 0.849 28 P CB -0.070 31.148 31.700 -0.805 0.000 0.787 29 Y N -2.471 117.828 120.300 -0.001 0.000 2.439 29 Y HA 0.078 4.903 4.550 0.458 0.000 0.292 29 Y C 1.903 177.827 175.900 0.041 0.000 1.130 29 Y CA 0.765 58.891 58.100 0.043 0.000 1.254 29 Y CB -1.193 37.239 38.460 -0.046 0.000 1.000 29 Y HN -0.116 nan 8.280 nan 0.000 0.554 30 M N 0.382 119.641 119.600 -0.569 0.000 2.357 30 M HA 0.066 4.821 4.480 0.459 0.000 0.266 30 M C 0.437 176.665 176.300 -0.121 0.000 1.095 30 M CA 1.420 56.498 55.300 -0.370 0.000 1.156 30 M CB 0.132 32.489 32.600 -0.404 0.000 1.365 30 M HN 0.317 nan 8.290 nan 0.000 0.447 31 T N -2.083 112.371 114.554 -0.167 0.000 3.401 31 T HA 0.319 4.944 4.350 0.459 0.000 0.341 31 T C -2.373 172.383 174.700 0.093 0.000 1.674 31 T CA -1.572 60.442 62.100 -0.143 0.000 1.600 31 T CB 0.419 69.017 68.868 -0.448 0.000 0.974 31 T HN -0.031 nan 8.240 nan 0.000 0.672 32 P HA -0.115 nan 4.420 nan 0.000 0.223 32 P C 1.912 179.406 177.300 0.323 0.000 1.151 32 P CA 0.879 64.168 63.100 0.315 0.000 0.787 32 P CB 0.023 31.793 31.700 0.115 0.000 0.788 33 S N -0.019 115.786 115.700 0.175 0.000 2.419 33 S HA -0.130 4.615 4.470 0.459 0.000 0.235 33 S C 1.926 176.614 174.600 0.147 0.000 1.019 33 S CA 0.955 59.237 58.200 0.136 0.000 0.982 33 S CB -1.593 61.654 63.200 0.078 0.000 0.789 33 S HN 0.127 nan 8.310 nan 0.000 0.490 34 L N -1.344 119.961 121.223 0.138 0.000 2.395 34 L HA 0.199 4.814 4.340 0.459 0.000 0.218 34 L C 1.739 178.691 176.870 0.137 0.000 1.130 34 L CA 0.821 55.681 54.840 0.034 0.000 0.826 34 L CB -0.309 41.528 42.059 -0.371 0.000 0.941 34 L HN 0.318 nan 8.230 nan 0.000 0.451 35 F N -0.840 119.332 119.950 0.370 0.000 2.557 35 F HA 0.069 4.853 4.527 0.427 0.000 0.278 35 F C 2.352 178.478 175.800 0.544 0.000 1.051 35 F CA -0.070 58.235 58.000 0.507 0.000 1.357 35 F CB 0.014 39.180 39.000 0.278 0.000 1.104 35 F HN -0.149 nan 8.300 nan 0.000 0.654 36 E N 1.045 121.638 120.200 0.656 0.000 2.086 36 E HA -0.226 4.399 4.350 0.459 0.000 0.200 36 E C -0.769 176.003 176.600 0.286 0.000 1.012 36 E CA 1.719 58.410 56.400 0.484 0.000 0.812 36 E CB -1.357 28.510 29.700 0.278 0.000 0.743 36 E HN 0.222 nan 8.360 nan 0.000 0.453 37 P HA -0.196 nan 4.420 nan 0.000 0.218 37 P C 0.548 177.770 177.300 -0.130 0.000 1.147 37 P CA 1.268 64.324 63.100 -0.073 0.000 0.827 37 P CB -0.089 31.462 31.700 -0.248 0.000 0.778 38 F N -1.598 118.421 119.950 0.115 0.000 2.811 38 F HA 0.074 4.876 4.527 0.459 0.000 0.301 38 F C 1.497 177.355 175.800 0.097 0.000 1.151 38 F CA 0.348 58.398 58.000 0.082 0.000 1.412 38 F CB -0.604 38.445 39.000 0.082 0.000 1.113 38 F HN -0.060 nan 8.300 nan 0.000 0.579 39 Q N 1.033 120.996 119.800 0.271 0.000 2.288 39 Q HA 0.150 4.765 4.340 0.459 0.000 0.254 39 Q C -0.532 175.551 176.000 0.138 0.000 0.932 39 Q CA -0.305 55.630 55.803 0.219 0.000 0.902 39 Q CB 0.546 29.433 28.738 0.247 0.000 1.203 39 Q HN 0.055 nan 8.270 nan 0.000 0.415 40 N N 2.818 121.588 118.700 0.117 0.000 2.501 40 N HA 0.246 5.261 4.740 0.459 0.000 0.245 40 N C 0.274 175.828 175.510 0.073 0.000 0.974 40 N CA 0.711 53.809 53.050 0.080 0.000 0.941 40 N CB 1.422 39.948 38.487 0.065 0.000 1.122 40 N HN 0.939 nan 8.380 nan 0.000 0.507 41 G N 3.563 112.401 108.800 0.063 0.000 2.629 41 G HA2 -0.391 3.844 3.960 0.459 0.000 0.313 41 G HA3 -0.391 3.844 3.960 0.459 0.000 0.313 41 G C 0.647 175.590 174.900 0.072 0.000 1.217 41 G CA 0.195 45.330 45.100 0.057 0.000 0.994 41 G HN 0.579 nan 8.290 nan 0.000 0.549 42 N N 1.829 120.570 118.700 0.069 0.000 2.236 42 N HA 0.143 5.158 4.740 0.459 0.000 0.196 42 N C -0.047 175.520 175.510 0.095 0.000 1.114 42 N CA 0.397 53.495 53.050 0.079 0.000 0.859 42 N CB 0.352 38.876 38.487 0.061 0.000 0.982 42 N HN 0.513 nan 8.380 nan 0.000 0.493 43 D N 1.292 121.747 120.400 0.091 0.000 2.336 43 D HA 0.093 5.009 4.640 0.459 0.000 0.249 43 D C 0.598 176.970 176.300 0.120 0.000 1.213 43 D CA 0.100 54.154 54.000 0.091 0.000 0.870 43 D CB 0.836 41.679 40.800 0.071 0.000 1.076 43 D HN 0.082 nan 8.370 nan 0.000 0.483 44 Q N 1.419 121.299 119.800 0.133 0.000 2.403 44 Q HA -0.037 4.578 4.340 0.459 0.000 0.203 44 Q C 1.778 177.823 176.000 0.075 0.000 0.932 44 Q CA 0.065 55.962 55.803 0.158 0.000 0.945 44 Q CB 0.314 29.187 28.738 0.225 0.000 1.045 44 Q HN 0.519 nan 8.270 nan 0.000 0.511 45 S N -0.602 115.131 115.700 0.056 0.000 2.469 45 S HA -0.077 4.668 4.470 0.459 0.000 0.238 45 S C 1.667 176.272 174.600 0.008 0.000 0.998 45 S CA 1.010 59.222 58.200 0.019 0.000 0.957 45 S CB -0.107 63.106 63.200 0.022 0.000 0.764 45 S HN 0.389 nan 8.310 nan 0.000 0.514 46 G N 0.628 109.453 108.800 0.041 0.000 3.189 46 G HA2 0.391 4.626 3.960 0.459 0.000 0.225 46 G HA3 0.391 4.626 3.960 0.459 0.000 0.225 46 G C 0.006 174.930 174.900 0.039 0.000 1.159 46 G CA -0.224 44.901 45.100 0.043 0.000 0.763 46 G HN 0.414 nan 8.290 nan 0.000 0.549 47 V N 3.212 123.138 119.914 0.021 0.000 2.432 47 V HA 0.221 4.616 4.120 0.459 0.000 0.271 47 V C -1.710 174.317 176.094 -0.111 0.000 1.046 47 V CA -1.836 60.466 62.300 0.003 0.000 0.945 47 V CB 1.266 33.082 31.823 -0.011 0.000 0.992 47 V HN 0.117 nan 8.190 nan 0.000 0.471 48 P HA 0.006 nan 4.420 nan 0.000 0.265 48 P C 0.780 178.090 177.300 0.017 0.000 1.193 48 P CA 0.198 63.255 63.100 -0.072 0.000 0.765 48 P CB 0.937 32.581 31.700 -0.094 0.000 0.823 49 V N -0.736 119.112 119.914 -0.110 0.000 3.541 49 V HA 0.090 4.485 4.120 0.459 0.000 0.267 49 V C 0.183 176.200 176.094 -0.129 0.000 1.213 49 V CA 1.009 63.182 62.300 -0.212 0.000 1.149 49 V CB -1.161 30.504 31.823 -0.263 0.000 0.822 49 V HN 0.633 nan 8.190 nan 0.000 0.462 50 D N -2.452 118.010 120.400 0.103 0.000 2.725 50 D HA 0.124 5.039 4.640 0.459 0.000 0.292 50 D C 0.630 177.132 176.300 0.337 0.000 1.288 50 D CA -0.084 54.017 54.000 0.168 0.000 0.784 50 D CB 0.989 41.876 40.800 0.144 0.000 1.308 50 D HN -0.027 nan 8.370 nan 0.000 0.429 51 E N -0.919 119.450 120.200 0.283 0.000 2.110 51 E HA -0.222 4.403 4.350 0.459 0.000 0.193 51 E C 1.295 177.990 176.600 0.159 0.000 0.988 51 E CA 0.892 57.444 56.400 0.253 0.000 0.804 51 E CB -0.136 29.692 29.700 0.213 0.000 0.745 51 E HN 0.477 nan 8.360 nan 0.000 0.458 52 Y N 0.386 120.642 120.300 -0.075 0.000 2.053 52 Y HA -0.320 4.493 4.550 0.438 0.000 0.277 52 Y C 2.156 177.829 175.900 -0.377 0.000 1.159 52 Y CA 2.546 60.346 58.100 -0.500 0.000 1.125 52 Y CB -0.264 37.948 38.460 -0.413 0.000 0.969 52 Y HN 0.222 nan 8.280 nan 0.000 0.492 53 H N -2.439 116.723 119.070 0.153 0.000 2.423 53 H HA -0.156 4.669 4.556 0.448 0.000 0.297 53 H C 1.637 176.945 175.328 -0.033 0.000 1.075 53 H CA 1.655 57.733 56.048 0.051 0.000 1.342 53 H CB -0.656 29.128 29.762 0.037 0.000 1.395 53 H HN 0.613 nan 8.280 nan 0.000 0.530 54 W N 1.720 122.982 121.300 -0.063 0.000 2.354 54 W HA -0.229 4.736 4.660 0.508 0.000 0.315 54 W C 2.544 178.928 176.519 -0.225 0.000 1.206 54 W CA 2.575 59.793 57.345 -0.211 0.000 1.290 54 W CB -0.513 28.824 29.460 -0.205 0.000 1.152 54 W HN 0.218 nan 8.180 nan 0.000 0.489 55 T N -1.355 113.237 114.554 0.065 0.000 2.788 55 T HA -0.323 4.302 4.350 0.459 0.000 0.268 55 T C 1.742 176.267 174.700 -0.292 0.000 1.044 55 T CA 1.732 63.741 62.100 -0.151 0.000 1.139 55 T CB -0.794 68.012 68.868 -0.104 0.000 0.867 55 T HN 0.472 nan 8.240 nan 0.000 0.454 56 Q N 0.835 120.442 119.800 -0.322 0.000 2.020 56 Q HA -0.137 4.478 4.340 0.459 0.000 0.202 56 Q C 2.392 178.254 176.000 -0.231 0.000 0.982 56 Q CA 2.107 57.728 55.803 -0.303 0.000 0.838 56 Q CB -0.517 28.032 28.738 -0.315 0.000 0.899 56 Q HN 0.612 nan 8.270 nan 0.000 0.423 57 T N 1.157 115.568 114.554 -0.239 0.000 2.759 57 T HA -0.129 4.497 4.350 0.459 0.000 0.269 57 T C 1.723 176.290 174.700 -0.222 0.000 1.042 57 T CA 1.130 63.094 62.100 -0.227 0.000 1.140 57 T CB -0.109 68.561 68.868 -0.330 0.000 0.864 57 T HN 0.232 nan 8.240 nan 0.000 0.455 58 L N 0.039 121.067 121.223 -0.325 0.000 2.209 58 L HA 0.250 4.866 4.340 0.459 0.000 0.207 58 L C 1.427 178.162 176.870 -0.224 0.000 1.094 58 L CA 0.334 54.985 54.840 -0.314 0.000 0.790 58 L CB -0.665 41.064 42.059 -0.551 0.000 0.932 58 L HN 0.520 nan 8.230 nan 0.000 0.447 59 G N -0.349 108.324 108.800 -0.212 0.000 2.758 59 G HA2 -0.214 4.021 3.960 0.459 0.000 0.686 59 G HA3 -0.214 4.021 3.960 0.459 0.000 0.686 59 G C 0.321 175.134 174.900 -0.145 0.000 1.389 59 G CA -0.292 44.714 45.100 -0.157 0.000 0.845 59 G HN -0.012 nan 8.290 nan 0.000 0.572 60 K N 0.316 120.654 120.400 -0.104 0.000 2.032 60 K HA -0.102 4.493 4.320 0.459 0.000 0.209 60 K C 2.217 178.785 176.600 -0.054 0.000 1.048 60 K CA 1.981 58.227 56.287 -0.068 0.000 0.927 60 K CB -0.159 32.316 32.500 -0.041 0.000 0.712 60 K HN 0.706 nan 8.250 nan 0.000 0.441 61 E N 0.280 120.446 120.200 -0.057 0.000 2.046 61 E HA -0.099 4.526 4.350 0.459 0.000 0.190 61 E C 2.003 178.567 176.600 -0.061 0.000 0.982 61 E CA 0.848 57.222 56.400 -0.043 0.000 0.800 61 E CB 0.028 29.706 29.700 -0.038 0.000 0.756 61 E HN 0.285 nan 8.360 nan 0.000 0.449 62 A N 1.137 123.901 122.820 -0.095 0.000 1.930 62 A HA -0.069 4.526 4.320 0.459 0.000 0.217 62 A C 2.318 179.803 177.584 -0.164 0.000 1.175 62 A CA 1.561 53.523 52.037 -0.125 0.000 0.627 62 A CB -0.518 18.390 19.000 -0.154 0.000 0.815 62 A HN 0.329 nan 8.150 nan 0.000 0.443 63 A N -0.449 122.255 122.820 -0.194 0.000 1.902 63 A HA -0.058 4.537 4.320 0.459 0.000 0.217 63 A C 2.121 179.673 177.584 -0.053 0.000 1.181 63 A CA 1.742 53.666 52.037 -0.187 0.000 0.623 63 A CB -0.609 18.301 19.000 -0.149 0.000 0.818 63 A HN 0.615 nan 8.150 nan 0.000 0.443 64 L N -0.118 121.080 121.223 -0.042 0.000 2.046 64 L HA -0.118 4.498 4.340 0.459 0.000 0.208 64 L C 2.477 179.310 176.870 -0.062 0.000 1.077 64 L CA 2.370 57.191 54.840 -0.032 0.000 0.747 64 L CB -0.590 41.490 42.059 0.035 0.000 0.896 64 L HN 0.506 nan 8.230 nan 0.000 0.432 65 R N -0.327 120.147 120.500 -0.042 0.000 2.080 65 R HA -0.182 4.433 4.340 0.459 0.000 0.236 65 R C 2.293 178.569 176.300 -0.041 0.000 1.137 65 R CA 2.370 58.453 56.100 -0.029 0.000 0.943 65 R CB -0.459 29.824 30.300 -0.029 0.000 0.846 65 R HN 0.454 nan 8.270 nan 0.000 0.431 66 I N 0.750 121.296 120.570 -0.040 0.000 2.252 66 I HA -0.271 4.174 4.170 0.459 0.000 0.245 66 I C 2.244 178.327 176.117 -0.057 0.000 1.102 66 I CA 1.063 62.367 61.300 0.006 0.000 1.385 66 I CB -0.187 37.864 38.000 0.085 0.000 1.064 66 I HN 0.222 nan 8.210 nan 0.000 0.414 67 L N -0.036 121.073 121.223 -0.191 0.000 2.093 67 L HA -0.205 4.410 4.340 0.459 0.000 0.208 67 L C 2.736 179.052 176.870 -0.924 0.000 1.085 67 L CA 1.014 55.439 54.840 -0.691 0.000 0.755 67 L CB -0.571 40.867 42.059 -1.035 0.000 0.904 67 L HN 0.302 nan 8.230 nan 0.000 0.435 68 Q N 0.126 119.640 119.800 -0.477 0.000 2.096 68 Q HA -0.260 4.356 4.340 0.459 0.000 0.204 68 Q C 2.162 178.182 176.000 0.033 0.000 0.982 68 Q CA 1.530 57.297 55.803 -0.060 0.000 0.850 68 Q CB -0.197 28.611 28.738 0.117 0.000 0.901 68 Q HN 0.452 nan 8.270 nan 0.000 0.422 69 K N -0.379 120.024 120.400 0.005 0.000 2.002 69 K HA -0.235 4.361 4.320 0.459 0.000 0.209 69 K C 2.134 178.790 176.600 0.094 0.000 1.048 69 K CA 1.630 57.954 56.287 0.063 0.000 0.930 69 K CB -0.203 32.328 32.500 0.052 0.000 0.714 69 K HN 0.180 nan 8.250 nan 0.000 0.438 70 H N -0.386 118.644 119.070 -0.068 0.000 2.290 70 H HA -0.185 4.638 4.556 0.445 0.000 0.298 70 H C 1.678 177.126 175.328 0.199 0.000 1.087 70 H CA 2.505 58.547 56.048 -0.011 0.000 1.291 70 H CB -0.301 29.350 29.762 -0.185 0.000 1.369 70 H HN 0.316 nan 8.280 nan 0.000 0.492 71 W N 0.696 121.977 121.300 -0.032 0.000 2.342 71 W HA -0.148 4.764 4.660 0.420 0.000 0.297 71 W C 2.831 179.254 176.519 -0.161 0.000 1.213 71 W CA 1.731 58.980 57.345 -0.160 0.000 1.251 71 W CB -1.505 27.598 29.460 -0.596 0.000 1.136 71 W HN 0.474 nan 8.180 nan 0.000 0.526 72 S N -1.040 114.704 115.700 0.073 0.000 2.527 72 S HA -0.055 4.690 4.470 0.459 0.000 0.222 72 S C 1.456 176.190 174.600 0.223 0.000 0.985 72 S CA 1.336 59.681 58.200 0.242 0.000 0.921 72 S CB -0.528 62.865 63.200 0.322 0.000 0.772 72 S HN 0.271 nan 8.310 nan 0.000 0.529 73 T N -4.426 110.224 114.554 0.160 0.000 2.989 73 T HA 0.146 4.771 4.350 0.459 0.000 0.250 73 T C 1.370 176.094 174.700 0.039 0.000 0.981 73 T CA -0.195 61.964 62.100 0.098 0.000 0.980 73 T CB -0.848 68.087 68.868 0.112 0.000 1.133 73 T HN 0.477 nan 8.240 nan 0.000 0.489 74 W N 2.307 123.486 121.300 -0.201 0.000 2.335 74 W HA 0.126 5.075 4.660 0.483 0.000 0.311 74 W C -0.435 175.791 176.519 -0.489 0.000 1.213 74 W CA 0.673 57.819 57.345 -0.332 0.000 1.274 74 W CB 0.124 29.284 29.460 -0.501 0.000 1.148 74 W HN 0.122 nan 8.180 nan 0.000 0.498 75 I N 1.702 121.804 120.570 -0.780 0.000 2.569 75 I HA 0.183 4.629 4.170 0.459 0.000 0.290 75 I C 0.243 176.079 176.117 -0.469 0.000 1.088 75 I CA -0.229 60.511 61.300 -0.934 0.000 1.047 75 I CB 1.403 38.373 38.000 -1.715 0.000 1.237 75 I HN -0.211 nan 8.210 nan 0.000 0.421 76 T N 0.218 114.574 114.554 -0.330 0.000 2.831 76 T HA 0.359 4.985 4.350 0.459 0.000 0.287 76 T C 0.857 175.087 174.700 -0.784 0.000 1.070 76 T CA -0.583 61.257 62.100 -0.433 0.000 1.010 76 T CB 2.312 70.988 68.868 -0.321 0.000 1.264 76 T HN 0.657 nan 8.240 nan 0.000 0.532 77 E N 0.036 119.254 120.200 -1.636 0.000 2.097 77 E HA -0.326 4.299 4.350 0.459 0.000 0.196 77 E C 1.951 178.248 176.600 -0.505 0.000 1.000 77 E CA 1.942 57.501 56.400 -1.401 0.000 0.804 77 E CB -0.153 28.634 29.700 -1.523 0.000 0.740 77 E HN 0.661 nan 8.360 nan 0.000 0.454 78 Q N 1.020 120.585 119.800 -0.391 0.000 2.181 78 Q HA -0.203 4.412 4.340 0.459 0.000 0.205 78 Q C 1.519 177.416 176.000 -0.172 0.000 0.980 78 Q CA 2.224 57.897 55.803 -0.218 0.000 0.862 78 Q CB -0.140 28.495 28.738 -0.171 0.000 0.905 78 Q HN 0.393 nan 8.270 nan 0.000 0.429 79 D N -0.688 119.586 120.400 -0.211 0.000 2.123 79 D HA -0.170 4.745 4.640 0.459 0.000 0.196 79 D C 1.602 177.621 176.300 -0.468 0.000 0.992 79 D CA 1.271 55.103 54.000 -0.278 0.000 0.833 79 D CB -0.275 40.299 40.800 -0.377 0.000 0.954 79 D HN 0.344 nan 8.370 nan 0.000 0.455 80 F N 1.157 120.857 119.950 -0.416 0.000 2.171 80 F HA -0.154 4.646 4.527 0.455 0.000 0.300 80 F C 2.495 178.128 175.800 -0.277 0.000 1.090 80 F CA 0.857 58.649 58.000 -0.346 0.000 1.293 80 F CB -0.067 38.834 39.000 -0.164 0.000 1.013 80 F HN -0.174 nan 8.300 nan 0.000 0.486 81 K N 0.655 121.023 120.400 -0.053 0.000 2.026 81 K HA -0.199 4.396 4.320 0.459 0.000 0.208 81 K C 1.934 178.482 176.600 -0.088 0.000 1.048 81 K CA 1.607 57.855 56.287 -0.064 0.000 0.929 81 K CB -0.316 32.144 32.500 -0.067 0.000 0.713 81 K HN 0.284 nan 8.250 nan 0.000 0.439 82 Q N -0.187 119.550 119.800 -0.104 0.000 2.084 82 Q HA -0.102 4.513 4.340 0.459 0.000 0.202 82 Q C 2.184 178.115 176.000 -0.116 0.000 0.978 82 Q CA 1.725 57.510 55.803 -0.030 0.000 0.844 82 Q CB -0.198 28.618 28.738 0.130 0.000 0.898 82 Q HN 0.318 nan 8.270 nan 0.000 0.426 83 I N 0.353 120.655 120.570 -0.446 0.000 2.151 83 I HA -0.340 4.105 4.170 0.459 0.000 0.243 83 I C 2.631 178.578 176.117 -0.284 0.000 1.080 83 I CA 1.193 62.134 61.300 -0.598 0.000 1.339 83 I CB -0.380 37.030 38.000 -0.983 0.000 1.039 83 I HN 0.177 nan 8.210 nan 0.000 0.409 84 S N 0.881 116.463 115.700 -0.197 0.000 2.359 84 S HA -0.207 4.538 4.470 0.459 0.000 0.224 84 S C 1.868 176.445 174.600 -0.040 0.000 1.035 84 S CA 1.884 60.030 58.200 -0.091 0.000 1.018 84 S CB -0.327 62.845 63.200 -0.047 0.000 0.876 84 S HN 0.411 nan 8.310 nan 0.000 0.448 85 N N 1.341 120.025 118.700 -0.027 0.000 2.223 85 N HA 0.018 5.033 4.740 0.459 0.000 0.185 85 N C 1.409 176.944 175.510 0.043 0.000 1.016 85 N CA 0.846 53.903 53.050 0.012 0.000 0.863 85 N CB -0.510 37.988 38.487 0.018 0.000 0.983 85 N HN 0.441 nan 8.380 nan 0.000 0.429 86 L N -0.615 120.641 121.223 0.054 0.000 2.610 86 L HA 0.138 4.754 4.340 0.459 0.000 0.232 86 L C 1.203 178.149 176.870 0.127 0.000 1.149 86 L CA 0.324 55.236 54.840 0.121 0.000 0.872 86 L CB -0.345 41.839 42.059 0.209 0.000 0.992 86 L HN 0.230 nan 8.230 nan 0.000 0.447 87 G N 0.042 108.884 108.800 0.070 0.000 2.157 87 G HA2 -0.250 3.985 3.960 0.459 0.000 0.239 87 G HA3 -0.250 3.985 3.960 0.459 0.000 0.239 87 G C 0.168 175.102 174.900 0.056 0.000 0.982 87 G CA -0.307 44.842 45.100 0.081 0.000 0.650 87 G HN 0.212 nan 8.290 nan 0.000 0.527 88 L N 0.525 121.738 121.223 -0.017 0.000 2.395 88 L HA 0.472 5.088 4.340 0.459 0.000 0.269 88 L C 1.210 178.017 176.870 -0.106 0.000 1.133 88 L CA -0.159 54.619 54.840 -0.103 0.000 0.812 88 L CB 0.840 42.749 42.059 -0.250 0.000 1.125 88 L HN 0.306 nan 8.230 nan 0.000 0.452 89 N N 0.783 119.420 118.700 -0.104 0.000 2.170 89 N HA 0.178 5.193 4.740 0.459 0.000 0.222 89 N C -0.642 174.831 175.510 -0.062 0.000 1.218 89 N CA -0.194 52.828 53.050 -0.047 0.000 0.889 89 N CB 0.574 39.088 38.487 0.046 0.000 1.083 89 N HN 0.420 nan 8.380 nan 0.000 0.520 90 F N 0.646 120.398 119.950 -0.330 0.000 2.672 90 F HA 0.571 5.373 4.527 0.459 0.000 0.311 90 F C -1.801 173.767 175.800 -0.387 0.000 1.113 90 F CA -1.042 56.718 58.000 -0.400 0.000 0.996 90 F CB 1.400 40.076 39.000 -0.539 0.000 1.286 90 F HN -0.030 nan 8.300 nan 0.000 0.441 91 V N 2.593 121.795 119.914 -1.187 0.000 2.876 91 V HA 0.719 5.114 4.120 0.459 0.000 0.312 91 V C -1.303 174.056 176.094 -1.224 0.000 1.085 91 V CA -1.026 60.692 62.300 -0.970 0.000 0.945 91 V CB 1.894 33.333 31.823 -0.639 0.000 1.017 91 V HN 1.029 nan 8.190 nan 0.000 0.428 92 R N 2.965 123.114 120.500 -0.584 0.000 2.338 92 R HA 0.749 5.364 4.340 0.459 0.000 0.317 92 R C -1.173 175.095 176.300 -0.053 0.000 0.968 92 R CA -0.719 55.266 56.100 -0.191 0.000 0.849 92 R CB 1.374 31.750 30.300 0.126 0.000 1.128 92 R HN 0.897 nan 8.270 nan 0.000 0.448 93 I N 6.925 127.519 120.570 0.039 0.000 2.428 93 I HA 0.326 4.771 4.170 0.459 0.000 0.279 93 I C -2.221 173.973 176.117 0.129 0.000 1.040 93 I CA -2.516 58.831 61.300 0.078 0.000 1.171 93 I CB 1.690 39.743 38.000 0.089 0.000 1.312 93 I HN 0.396 nan 8.210 nan 0.000 0.470 94 P HA 0.325 nan 4.420 nan 0.000 0.271 94 P C -0.636 176.727 177.300 0.105 0.000 1.216 94 P CA -0.001 63.136 63.100 0.062 0.000 0.776 94 P CB 1.219 32.753 31.700 -0.278 0.000 0.881 95 I N 0.966 121.584 120.570 0.080 0.000 2.775 95 I HA 0.569 5.014 4.170 0.459 0.000 0.295 95 I C -0.171 175.801 176.117 -0.241 0.000 1.287 95 I CA -0.714 60.547 61.300 -0.066 0.000 1.029 95 I CB 2.022 39.967 38.000 -0.093 0.000 1.282 95 I HN 0.410 nan 8.210 nan 0.000 0.426 96 G N 3.842 112.186 108.800 -0.759 0.000 2.476 96 G HA2 0.174 4.409 3.960 0.459 0.000 0.286 96 G HA3 0.174 4.409 3.960 0.459 0.000 0.286 96 G C 0.169 174.522 174.900 -0.913 0.000 1.177 96 G CA -0.130 44.153 45.100 -1.362 0.000 0.870 96 G HN 0.834 nan 8.290 nan 0.000 0.528 97 Y N -1.488 118.547 120.300 -0.442 0.000 2.315 97 Y HA -0.176 4.650 4.550 0.460 0.000 0.288 97 Y C 2.118 178.002 175.900 -0.026 0.000 1.154 97 Y CA 1.527 59.588 58.100 -0.064 0.000 1.229 97 Y CB -0.497 38.015 38.460 0.086 0.000 0.980 97 Y HN 0.666 nan 8.280 nan 0.000 0.540 98 W N 0.484 121.276 121.300 -0.846 0.000 2.699 98 W HA 0.338 5.127 4.660 0.215 0.000 0.249 98 W C 1.989 178.275 176.519 -0.390 0.000 1.280 98 W CA 0.444 57.336 57.345 -0.756 0.000 1.345 98 W CB -0.800 27.980 29.460 -1.132 0.000 1.128 98 W HN 0.085 nan 8.180 nan 0.000 0.642 99 A N 0.093 122.496 122.820 -0.695 0.000 2.070 99 A HA -0.007 4.588 4.320 0.459 0.000 0.220 99 A C 1.476 178.605 177.584 -0.759 0.000 1.159 99 A CA 1.326 52.904 52.037 -0.764 0.000 0.656 99 A CB -0.799 17.527 19.000 -1.123 0.000 0.800 99 A HN 0.414 nan 8.150 nan 0.000 0.453 100 F N -1.914 117.933 119.950 -0.171 0.000 2.537 100 F HA 0.298 5.096 4.527 0.451 0.000 0.277 100 F C 1.084 176.885 175.800 0.002 0.000 1.013 100 F CA 0.460 58.412 58.000 -0.080 0.000 1.332 100 F CB 0.318 39.277 39.000 -0.069 0.000 1.108 100 F HN 0.195 nan 8.300 nan 0.000 0.679 101 Q N 0.736 120.686 119.800 0.250 0.000 2.345 101 Q HA 0.548 5.163 4.340 0.459 0.000 0.275 101 Q C -1.809 174.382 176.000 0.319 0.000 1.063 101 Q CA -0.494 55.458 55.803 0.248 0.000 0.819 101 Q CB 2.314 31.202 28.738 0.250 0.000 1.356 101 Q HN 0.140 nan 8.270 nan 0.000 0.418 102 L N 3.456 124.840 121.223 0.269 0.000 2.334 102 L HA 0.528 5.143 4.340 0.459 0.000 0.273 102 L C -0.212 176.845 176.870 0.312 0.000 1.013 102 L CA -0.978 54.053 54.840 0.318 0.000 0.816 102 L CB 1.471 43.656 42.059 0.210 0.000 1.278 102 L HN 0.586 nan 8.230 nan 0.000 0.431 103 L N 0.952 122.399 121.223 0.374 0.000 2.464 103 L HA 0.048 4.663 4.340 0.459 0.000 0.264 103 L C 1.238 178.206 176.870 0.164 0.000 1.199 103 L CA -0.082 54.905 54.840 0.245 0.000 0.818 103 L CB 0.531 42.746 42.059 0.259 0.000 1.102 103 L HN 0.687 nan 8.230 nan 0.000 0.473 104 D N 0.704 121.172 120.400 0.114 0.000 2.172 104 D HA -0.220 4.695 4.640 0.459 0.000 0.196 104 D C 1.044 177.380 176.300 0.061 0.000 0.999 104 D CA 1.735 55.781 54.000 0.076 0.000 0.856 104 D CB 0.192 41.026 40.800 0.057 0.000 0.934 104 D HN 0.451 nan 8.370 nan 0.000 0.453 105 N N 0.675 119.416 118.700 0.068 0.000 2.273 105 N HA 0.038 5.053 4.740 0.459 0.000 0.231 105 N C -0.777 174.732 175.510 -0.002 0.000 1.134 105 N CA -0.185 52.885 53.050 0.033 0.000 0.856 105 N CB 0.429 38.937 38.487 0.034 0.000 1.068 105 N HN 0.189 nan 8.380 nan 0.000 0.510 106 D N 1.257 121.670 120.400 0.022 0.000 2.382 106 D HA 0.088 5.003 4.640 0.459 0.000 0.245 106 D C -1.057 175.074 176.300 -0.281 0.000 1.120 106 D CA -1.220 52.727 54.000 -0.087 0.000 0.890 106 D CB 1.594 42.487 40.800 0.156 0.000 1.201 106 D HN 0.116 nan 8.370 nan 0.000 0.433 107 P HA -0.013 nan 4.420 nan 0.000 0.252 107 P C -0.065 176.975 177.300 -0.432 0.000 1.218 107 P CA 0.009 62.767 63.100 -0.570 0.000 0.807 107 P CB 0.259 31.481 31.700 -0.798 0.000 1.072 108 Y N 1.435 121.504 120.300 -0.384 0.000 2.788 108 Y HA 0.080 4.902 4.550 0.454 0.000 0.341 108 Y C 1.563 177.421 175.900 -0.071 0.000 1.258 108 Y CA -0.255 57.664 58.100 -0.301 0.000 1.503 108 Y CB -0.176 38.000 38.460 -0.474 0.000 1.325 108 Y HN -0.173 nan 8.280 nan 0.000 0.614 109 V N 0.458 120.510 119.914 0.230 0.000 2.881 109 V HA 0.592 4.987 4.120 0.459 0.000 0.316 109 V C -0.460 175.843 176.094 0.348 0.000 1.070 109 V CA -1.215 61.230 62.300 0.241 0.000 0.976 109 V CB 1.774 33.717 31.823 0.199 0.000 1.038 109 V HN 0.788 nan 8.190 nan 0.000 0.446 110 Q N 1.019 120.966 119.800 0.245 0.000 2.286 110 Q HA 0.748 5.363 4.340 0.459 0.000 0.250 110 Q C 0.802 176.885 176.000 0.138 0.000 1.021 110 Q CA -0.331 55.541 55.803 0.114 0.000 0.930 110 Q CB 1.744 30.479 28.738 -0.005 0.000 1.266 110 Q HN 1.446 nan 8.270 nan 0.000 0.491 111 G N -0.418 108.287 108.800 -0.158 0.000 2.367 111 G HA2 -0.213 4.022 3.960 0.459 0.000 0.181 111 G HA3 -0.213 4.022 3.960 0.459 0.000 0.181 111 G C 0.634 175.101 174.900 -0.722 0.000 1.000 111 G CA 0.083 45.058 45.100 -0.208 0.000 0.693 111 G HN 0.467 nan 8.290 nan 0.000 0.480 112 Q N 0.705 119.809 119.800 -1.161 0.000 2.170 112 Q HA 0.146 4.761 4.340 0.459 0.000 0.203 112 Q C 2.647 177.907 176.000 -1.233 0.000 0.976 112 Q CA 1.785 56.656 55.803 -1.554 0.000 0.858 112 Q CB -0.330 27.457 28.738 -1.585 0.000 0.907 112 Q HN 0.496 nan 8.270 nan 0.000 0.433 113 V N 0.837 120.216 119.914 -0.891 0.000 2.343 113 V HA -0.329 4.066 4.120 0.459 0.000 0.247 113 V C 2.384 178.173 176.094 -0.508 0.000 1.051 113 V CA 2.136 64.030 62.300 -0.677 0.000 1.036 113 V CB -0.661 30.860 31.823 -0.504 0.000 0.654 113 V HN 0.490 nan 8.190 nan 0.000 0.451 114 Q N -0.809 118.716 119.800 -0.459 0.000 2.077 114 Q HA -0.268 4.347 4.340 0.459 0.000 0.206 114 Q C 2.183 177.852 176.000 -0.553 0.000 0.989 114 Q CA 2.448 57.981 55.803 -0.450 0.000 0.853 114 Q CB -0.246 28.215 28.738 -0.462 0.000 0.907 114 Q HN 0.743 nan 8.270 nan 0.000 0.418 115 Y N -0.083 119.954 120.300 -0.439 0.000 2.337 115 Y HA -0.152 4.675 4.550 0.463 0.000 0.293 115 Y C 2.045 177.691 175.900 -0.422 0.000 1.123 115 Y CA 0.774 58.676 58.100 -0.329 0.000 1.201 115 Y CB -0.182 38.182 38.460 -0.159 0.000 1.011 115 Y HN 0.224 nan 8.280 nan 0.000 0.545 116 L N 0.644 121.535 121.223 -0.555 0.000 2.017 116 L HA -0.195 4.420 4.340 0.459 0.000 0.208 116 L C 1.918 178.514 176.870 -0.457 0.000 1.073 116 L CA 1.910 56.458 54.840 -0.487 0.000 0.745 116 L CB -0.619 41.033 42.059 -0.678 0.000 0.894 116 L HN 0.180 nan 8.230 nan 0.000 0.432 117 E N -0.512 119.433 120.200 -0.424 0.000 2.106 117 E HA -0.232 4.393 4.350 0.459 0.000 0.192 117 E C 2.121 178.473 176.600 -0.413 0.000 0.984 117 E CA 1.249 57.449 56.400 -0.335 0.000 0.806 117 E CB -0.100 29.513 29.700 -0.146 0.000 0.750 117 E HN 0.514 nan 8.360 nan 0.000 0.458 118 K N 0.698 120.772 120.400 -0.543 0.000 2.020 118 K HA -0.189 4.406 4.320 0.459 0.000 0.212 118 K C 2.254 177.960 176.600 -1.491 0.000 1.050 118 K CA 1.339 57.073 56.287 -0.922 0.000 0.929 118 K CB -0.246 31.718 32.500 -0.894 0.000 0.714 118 K HN 0.061 nan 8.250 nan 0.000 0.443 119 A N 1.478 123.622 122.820 -1.128 0.000 1.908 119 A HA -0.164 4.431 4.320 0.459 0.000 0.218 119 A C 2.139 179.356 177.584 -0.612 0.000 1.181 119 A CA 1.393 52.964 52.037 -0.777 0.000 0.627 119 A CB -0.727 18.284 19.000 0.019 0.000 0.818 119 A HN 0.190 nan 8.150 nan 0.000 0.445 120 L N -0.849 120.093 121.223 -0.468 0.000 2.083 120 L HA -0.145 4.470 4.340 0.459 0.000 0.209 120 L C 2.805 179.545 176.870 -0.217 0.000 1.083 120 L CA 1.094 55.734 54.840 -0.334 0.000 0.752 120 L CB -0.881 40.879 42.059 -0.497 0.000 0.899 120 L HN 0.503 nan 8.230 nan 0.000 0.433 121 G N -0.541 108.087 108.800 -0.286 0.000 2.404 121 G HA2 -0.227 4.008 3.960 0.459 0.000 0.215 121 G HA3 -0.227 4.008 3.960 0.459 0.000 0.215 121 G C 1.139 175.958 174.900 -0.135 0.000 1.174 121 G CA 0.237 45.230 45.100 -0.178 0.000 0.780 121 G HN 0.272 nan 8.290 nan 0.000 0.537 122 W N 1.253 122.340 121.300 -0.354 0.000 2.363 122 W HA 0.112 5.044 4.660 0.454 0.000 0.296 122 W C 2.833 179.048 176.519 -0.506 0.000 1.212 122 W CA 0.626 57.665 57.345 -0.510 0.000 1.260 122 W CB -1.278 27.666 29.460 -0.859 0.000 1.131 122 W HN 0.339 nan 8.180 nan 0.000 0.530 123 A N 0.640 123.249 122.820 -0.353 0.000 1.873 123 A HA -0.197 4.399 4.320 0.459 0.000 0.215 123 A C 2.208 179.799 177.584 0.012 0.000 1.186 123 A CA 2.033 54.041 52.037 -0.048 0.000 0.616 123 A CB -1.013 17.994 19.000 0.013 0.000 0.823 123 A HN 0.241 nan 8.150 nan 0.000 0.442 124 R N -0.044 120.454 120.500 -0.004 0.000 2.103 124 R HA -0.218 4.397 4.340 0.459 0.000 0.242 124 R C 2.230 178.551 176.300 0.036 0.000 1.142 124 R CA 2.170 58.289 56.100 0.032 0.000 0.960 124 R CB -0.285 30.039 30.300 0.040 0.000 0.858 124 R HN 0.526 nan 8.270 nan 0.000 0.439 125 K N -0.388 120.033 120.400 0.035 0.000 2.211 125 K HA -0.063 4.532 4.320 0.459 0.000 0.203 125 K C 0.722 177.345 176.600 0.039 0.000 1.050 125 K CA 1.283 57.595 56.287 0.042 0.000 0.945 125 K CB 0.165 32.700 32.500 0.059 0.000 0.732 125 K HN 0.261 nan 8.250 nan 0.000 0.451 126 N N 1.010 119.739 118.700 0.048 0.000 2.204 126 N HA -0.041 4.974 4.740 0.459 0.000 0.219 126 N C -0.574 174.962 175.510 0.044 0.000 1.151 126 N CA 0.056 53.135 53.050 0.048 0.000 0.867 126 N CB 0.520 39.053 38.487 0.077 0.000 1.043 126 N HN 0.159 nan 8.380 nan 0.000 0.516 127 N N 1.132 119.860 118.700 0.046 0.000 2.727 127 N HA -0.165 4.850 4.740 0.459 0.000 0.249 127 N C -1.247 174.292 175.510 0.048 0.000 1.048 127 N CA 0.457 53.537 53.050 0.050 0.000 0.714 127 N CB -1.016 37.499 38.487 0.047 0.000 0.959 127 N HN 0.209 nan 8.380 nan 0.000 0.544 128 I N 0.895 121.492 120.570 0.045 0.000 2.377 128 I HA 0.366 4.811 4.170 0.459 0.000 0.293 128 I C 0.912 177.023 176.117 -0.010 0.000 0.987 128 I CA -0.516 60.791 61.300 0.012 0.000 1.185 128 I CB 1.546 39.574 38.000 0.047 0.000 1.341 128 I HN 0.032 nan 8.210 nan 0.000 0.455 129 R N 4.316 124.778 120.500 -0.063 0.000 2.549 129 R HA 0.762 5.377 4.340 0.459 0.000 0.267 129 R C -0.767 175.366 176.300 -0.278 0.000 1.045 129 R CA -0.843 55.204 56.100 -0.088 0.000 1.115 129 R CB 1.554 31.781 30.300 -0.122 0.000 1.121 129 R HN 0.345 nan 8.270 nan 0.000 0.543 130 V N 1.167 120.961 119.914 -0.200 0.000 2.808 130 V HA 0.344 4.739 4.120 0.459 0.000 0.308 130 V C -1.167 174.957 176.094 0.051 0.000 1.099 130 V CA -0.934 61.171 62.300 -0.325 0.000 0.920 130 V CB 2.396 34.136 31.823 -0.138 0.000 1.014 130 V HN 0.557 nan 8.190 nan 0.000 0.425 131 W N 4.095 125.291 121.300 -0.172 0.000 2.469 131 W HA 0.673 5.602 4.660 0.448 0.000 0.320 131 W C -0.218 176.289 176.519 -0.020 0.000 1.086 131 W CA -1.569 55.811 57.345 0.058 0.000 1.211 131 W CB 1.123 30.723 29.460 0.234 0.000 1.298 131 W HN 0.329 nan 8.180 nan 0.000 0.525 132 I N 3.063 123.758 120.570 0.209 0.000 2.342 132 I HA 0.055 4.500 4.170 0.459 0.000 0.291 132 I C -0.157 176.044 176.117 0.141 0.000 1.010 132 I CA -0.145 61.215 61.300 0.100 0.000 1.308 132 I CB 0.951 38.941 38.000 -0.018 0.000 1.400 132 I HN 0.229 nan 8.210 nan 0.000 0.488 133 D N 7.170 127.672 120.400 0.169 0.000 2.481 133 D HA 0.235 5.151 4.640 0.459 0.000 0.246 133 D C -0.961 175.448 176.300 0.182 0.000 1.109 133 D CA -0.638 53.489 54.000 0.211 0.000 0.845 133 D CB 1.480 42.494 40.800 0.357 0.000 1.160 133 D HN 0.239 nan 8.370 nan 0.000 0.534 134 L N 4.789 126.086 121.223 0.124 0.000 2.433 134 L HA 0.241 4.856 4.340 0.459 0.000 0.284 134 L C 0.306 177.259 176.870 0.139 0.000 1.120 134 L CA 0.458 55.358 54.840 0.100 0.000 0.879 134 L CB 0.177 42.267 42.059 0.053 0.000 1.232 134 L HN 0.639 nan 8.230 nan 0.000 0.454 135 H N 2.667 121.762 119.070 0.043 0.000 2.562 135 H HA 0.447 5.237 4.556 0.390 0.000 0.267 135 H C 0.503 175.880 175.328 0.082 0.000 0.959 135 H CA 0.544 56.641 56.048 0.081 0.000 1.204 135 H CB 0.665 30.508 29.762 0.135 0.000 1.430 135 H HN 0.638 nan 8.280 nan 0.000 0.545 136 G N -0.523 108.363 108.800 0.144 0.000 2.719 136 G HA2 0.625 4.860 3.960 0.459 0.000 0.298 136 G HA3 0.625 4.860 3.960 0.459 0.000 0.298 136 G C -1.394 173.679 174.900 0.289 0.000 1.433 136 G CA -0.058 45.181 45.100 0.232 0.000 1.034 136 G HN 0.361 nan 8.290 nan 0.000 0.517 137 A N 3.257 126.179 122.820 0.171 0.000 2.354 137 A HA 0.989 5.585 4.320 0.459 0.000 0.321 137 A C -2.573 174.976 177.584 -0.058 0.000 1.125 137 A CA -1.753 50.298 52.037 0.023 0.000 0.799 137 A CB 1.600 20.455 19.000 -0.242 0.000 1.293 137 A HN 0.511 nan 8.150 nan 0.000 0.452 138 P HA 0.181 nan 4.420 nan 0.000 0.264 138 P C 0.900 178.171 177.300 -0.047 0.000 1.193 138 P CA 1.770 64.585 63.100 -0.475 0.000 0.763 138 P CB 0.780 32.119 31.700 -0.602 0.000 0.810 139 G N 1.906 110.739 108.800 0.055 0.000 2.205 139 G HA2 -0.275 3.961 3.960 0.459 0.000 0.261 139 G HA3 -0.275 3.961 3.960 0.459 0.000 0.261 139 G C 0.166 175.081 174.900 0.025 0.000 0.980 139 G CA 0.369 45.492 45.100 0.039 0.000 0.632 139 G HN 0.966 nan 8.290 nan 0.000 0.533 140 S N -1.012 114.718 115.700 0.050 0.000 2.966 140 S HA -0.055 4.690 4.470 0.459 0.000 0.857 140 S C 1.048 175.627 174.600 -0.035 0.000 0.947 140 S CA 1.482 59.673 58.200 -0.014 0.000 1.385 140 S CB -0.515 62.624 63.200 -0.101 0.000 0.990 140 S HN 1.875 nan 8.310 nan 0.000 0.243 141 Q N 2.658 122.379 119.800 -0.131 0.000 2.360 141 Q HA 0.104 4.719 4.340 0.459 0.000 0.202 141 Q C 0.652 176.578 176.000 -0.124 0.000 0.915 141 Q CA 1.330 57.028 55.803 -0.175 0.000 0.943 141 Q CB -0.225 28.199 28.738 -0.523 0.000 1.064 141 Q HN 0.977 nan 8.270 nan 0.000 0.511 142 N N -1.825 116.739 118.700 -0.228 0.000 1.900 142 N HA 0.114 5.129 4.740 0.459 0.000 0.227 142 N C 0.930 176.082 175.510 -0.598 0.000 1.411 142 N CA 0.449 53.252 53.050 -0.412 0.000 0.780 142 N CB -0.198 37.847 38.487 -0.736 0.000 1.082 142 N HN 0.157 nan 8.380 nan 0.000 0.505 143 G N -0.289 108.116 108.800 -0.658 0.000 2.180 143 G HA2 -0.332 3.903 3.960 0.459 0.000 0.263 143 G HA3 -0.332 3.903 3.960 0.459 0.000 0.263 143 G C -0.667 174.100 174.900 -0.223 0.000 0.989 143 G CA 0.946 45.603 45.100 -0.739 0.000 0.692 143 G HN 0.380 nan 8.290 nan 0.000 0.526 144 Y N 0.660 120.891 120.300 -0.114 0.000 2.307 144 Y HA 0.406 5.217 4.550 0.435 0.000 0.324 144 Y C 1.648 177.524 175.900 -0.040 0.000 1.238 144 Y CA -1.402 56.656 58.100 -0.072 0.000 1.280 144 Y CB 0.577 38.999 38.460 -0.064 0.000 1.248 144 Y HN 0.193 nan 8.280 nan 0.000 0.508 145 D N -0.297 120.181 120.400 0.129 0.000 2.219 145 D HA -0.206 4.709 4.640 0.459 0.000 0.205 145 D C 1.013 177.410 176.300 0.161 0.000 0.970 145 D CA 1.373 55.423 54.000 0.085 0.000 0.851 145 D CB -0.630 40.162 40.800 -0.013 0.000 0.943 145 D HN 0.589 nan 8.370 nan 0.000 0.488 146 N N 0.934 119.750 118.700 0.194 0.000 2.573 146 N HA -0.155 4.860 4.740 0.459 0.000 0.187 146 N C 1.205 176.926 175.510 0.352 0.000 1.107 146 N CA 1.267 54.487 53.050 0.284 0.000 0.918 146 N CB -0.614 38.032 38.487 0.265 0.000 0.966 146 N HN 0.329 nan 8.380 nan 0.000 0.448 147 S N -2.365 113.495 115.700 0.266 0.000 2.528 147 S HA 0.337 5.082 4.470 0.459 0.000 0.219 147 S C 1.532 176.401 174.600 0.449 0.000 0.985 147 S CA 0.461 58.823 58.200 0.270 0.000 0.914 147 S CB -0.363 62.903 63.200 0.109 0.000 0.776 147 S HN 0.613 nan 8.310 nan 0.000 0.526 148 G N 0.369 109.413 108.800 0.407 0.000 2.308 148 G HA2 -0.197 4.039 3.960 0.459 0.000 0.221 148 G HA3 -0.197 4.039 3.960 0.459 0.000 0.221 148 G C -0.244 174.820 174.900 0.274 0.000 1.032 148 G CA 0.097 45.407 45.100 0.350 0.000 0.623 148 G HN 0.804 nan 8.290 nan 0.000 0.506 149 L N 1.685 123.029 121.223 0.202 0.000 2.442 149 L HA 0.701 5.316 4.340 0.459 0.000 0.261 149 L C 0.411 177.266 176.870 -0.025 0.000 1.000 149 L CA -0.827 54.053 54.840 0.066 0.000 0.882 149 L CB 1.178 43.231 42.059 -0.009 0.000 1.207 149 L HN 0.338 nan 8.230 nan 0.000 0.443 150 R N 2.942 123.431 120.500 -0.019 0.000 2.594 150 R HA 0.186 4.801 4.340 0.459 0.000 0.272 150 R C -0.075 176.136 176.300 -0.148 0.000 1.074 150 R CA 0.390 56.447 56.100 -0.071 0.000 1.105 150 R CB 0.451 30.719 30.300 -0.054 0.000 1.008 150 R HN 0.763 nan 8.270 nan 0.000 0.472 151 D N -0.175 120.100 120.400 -0.207 0.000 3.059 151 D HA -0.187 4.728 4.640 0.459 0.000 0.220 151 D C -0.746 175.373 176.300 -0.301 0.000 1.169 151 D CA 1.524 55.407 54.000 -0.194 0.000 0.902 151 D CB -1.058 39.723 40.800 -0.032 0.000 1.116 151 D HN 0.404 nan 8.370 nan 0.000 0.417 152 S N -0.893 114.485 115.700 -0.535 0.000 2.536 152 S HA 0.662 5.408 4.470 0.459 0.000 0.298 152 S C -0.965 173.262 174.600 -0.621 0.000 1.083 152 S CA -0.622 57.352 58.200 -0.375 0.000 0.995 152 S CB 1.277 64.362 63.200 -0.193 0.000 1.058 152 S HN 0.126 nan 8.310 nan 0.000 0.488 153 Y N 2.428 122.711 120.300 -0.027 0.000 2.558 153 Y HA 0.396 5.228 4.550 0.471 0.000 0.316 153 Y C 0.259 176.157 175.900 -0.003 0.000 0.967 153 Y CA -0.556 57.530 58.100 -0.024 0.000 1.126 153 Y CB -0.045 38.392 38.460 -0.038 0.000 1.155 153 Y HN 0.685 nan 8.280 nan 0.000 0.628 154 N N -0.095 118.653 118.700 0.080 0.000 2.234 154 N HA 0.031 5.046 4.740 0.459 0.000 0.227 154 N C 1.261 176.805 175.510 0.056 0.000 1.151 154 N CA -0.141 52.941 53.050 0.053 0.000 0.865 154 N CB 0.148 38.647 38.487 0.021 0.000 1.066 154 N HN 0.390 nan 8.380 nan 0.000 0.515 155 F N 1.713 121.617 119.950 -0.077 0.000 2.161 155 F HA -0.155 4.655 4.527 0.472 0.000 0.300 155 F C 1.603 177.319 175.800 -0.140 0.000 1.089 155 F CA 1.722 59.644 58.000 -0.131 0.000 1.282 155 F CB 0.063 38.965 39.000 -0.164 0.000 1.010 155 F HN 0.101 nan 8.300 nan 0.000 0.485 156 Q N 0.219 119.825 119.800 -0.324 0.000 2.320 156 Q HA 0.010 4.626 4.340 0.459 0.000 0.201 156 Q C 0.127 176.000 176.000 -0.211 0.000 0.910 156 Q CA -0.186 55.379 55.803 -0.396 0.000 0.946 156 Q CB -0.315 28.251 28.738 -0.286 0.000 1.062 156 Q HN 0.368 nan 8.270 nan 0.000 0.503 157 N N 0.181 118.799 118.700 -0.136 0.000 2.487 157 N HA 0.185 5.200 4.740 0.459 0.000 0.292 157 N C 0.686 176.147 175.510 -0.082 0.000 1.108 157 N CA 0.976 53.976 53.050 -0.082 0.000 0.956 157 N CB 1.120 39.583 38.487 -0.039 0.000 1.176 157 N HN 0.207 nan 8.380 nan 0.000 0.484 158 G N 3.154 111.918 108.800 -0.061 0.000 2.672 158 G HA2 -0.325 3.910 3.960 0.459 0.000 0.324 158 G HA3 -0.325 3.910 3.960 0.459 0.000 0.324 158 G C 0.095 174.962 174.900 -0.056 0.000 1.286 158 G CA 0.725 45.797 45.100 -0.046 0.000 1.004 158 G HN 0.738 nan 8.290 nan 0.000 0.548 159 D N 1.723 122.098 120.400 -0.042 0.000 2.388 159 D HA 0.122 5.037 4.640 0.459 0.000 0.221 159 D C 1.866 178.134 176.300 -0.053 0.000 1.133 159 D CA -0.086 53.889 54.000 -0.041 0.000 0.831 159 D CB -0.150 40.641 40.800 -0.015 0.000 0.962 159 D HN 0.294 nan 8.370 nan 0.000 0.502 160 N N 0.367 119.021 118.700 -0.077 0.000 2.205 160 N HA -0.109 4.907 4.740 0.459 0.000 0.186 160 N C 1.634 177.092 175.510 -0.088 0.000 1.015 160 N CA 1.035 54.040 53.050 -0.075 0.000 0.862 160 N CB -0.130 38.327 38.487 -0.051 0.000 0.986 160 N HN 0.155 nan 8.380 nan 0.000 0.429 161 T N 0.699 115.122 114.554 -0.219 0.000 2.770 161 T HA -0.117 4.508 4.350 0.459 0.000 0.263 161 T C 1.939 176.645 174.700 0.009 0.000 1.039 161 T CA 1.003 62.950 62.100 -0.255 0.000 1.142 161 T CB -0.140 68.460 68.868 -0.447 0.000 0.868 161 T HN 0.130 nan 8.240 nan 0.000 0.435 162 Q N 1.062 120.860 119.800 -0.004 0.000 2.084 162 Q HA -0.061 4.555 4.340 0.459 0.000 0.202 162 Q C 2.217 178.247 176.000 0.049 0.000 0.978 162 Q CA 1.378 57.205 55.803 0.040 0.000 0.844 162 Q CB -0.862 27.886 28.738 0.018 0.000 0.898 162 Q HN 0.350 nan 8.270 nan 0.000 0.426 163 V N 0.085 120.014 119.914 0.025 0.000 2.332 163 V HA -0.312 4.083 4.120 0.459 0.000 0.248 163 V C 2.148 178.269 176.094 0.044 0.000 1.055 163 V CA 2.248 64.563 62.300 0.024 0.000 1.038 163 V CB -1.055 30.763 31.823 -0.008 0.000 0.651 163 V HN 0.468 nan 8.190 nan 0.000 0.450 164 T N 0.360 114.965 114.554 0.085 0.000 2.746 164 T HA -0.154 4.471 4.350 0.459 0.000 0.267 164 T C 1.887 176.702 174.700 0.191 0.000 1.039 164 T CA 1.545 63.743 62.100 0.163 0.000 1.142 164 T CB -0.326 68.723 68.868 0.302 0.000 0.866 164 T HN 0.311 nan 8.240 nan 0.000 0.444 165 L N 1.051 122.414 121.223 0.234 0.000 2.083 165 L HA -0.130 4.486 4.340 0.459 0.000 0.209 165 L C 2.545 179.407 176.870 -0.013 0.000 1.083 165 L CA 0.957 55.881 54.840 0.139 0.000 0.752 165 L CB -0.605 41.554 42.059 0.166 0.000 0.899 165 L HN 0.210 nan 8.230 nan 0.000 0.433 166 N N -0.383 118.318 118.700 0.000 0.000 2.142 166 N HA -0.136 4.879 4.740 0.459 0.000 0.186 166 N C 1.885 177.329 175.510 -0.109 0.000 1.023 166 N CA 1.120 54.147 53.050 -0.039 0.000 0.852 166 N CB -0.515 37.973 38.487 0.002 0.000 0.998 166 N HN 0.077 nan 8.380 nan 0.000 0.424 167 V N 1.640 121.501 119.914 -0.089 0.000 2.343 167 V HA -0.167 4.228 4.120 0.459 0.000 0.247 167 V C 2.365 178.212 176.094 -0.412 0.000 1.051 167 V CA 1.168 63.361 62.300 -0.178 0.000 1.036 167 V CB -0.519 31.287 31.823 -0.028 0.000 0.654 167 V HN 0.237 nan 8.190 nan 0.000 0.451 168 L N 0.034 121.005 121.223 -0.420 0.000 2.046 168 L HA -0.209 4.406 4.340 0.459 0.000 0.208 168 L C 2.494 178.589 176.870 -1.291 0.000 1.077 168 L CA 1.842 56.182 54.840 -0.833 0.000 0.747 168 L CB -0.760 40.861 42.059 -0.730 0.000 0.896 168 L HN 0.382 nan 8.230 nan 0.000 0.432 169 N N -0.365 117.874 118.700 -0.767 0.000 2.094 169 N HA -0.178 4.838 4.740 0.459 0.000 0.191 169 N C 1.738 177.052 175.510 -0.327 0.000 1.023 169 N CA 1.955 54.747 53.050 -0.430 0.000 0.857 169 N CB -0.226 38.172 38.487 -0.147 0.000 1.013 169 N HN 0.192 nan 8.380 nan 0.000 0.426 170 T N 1.009 115.356 114.554 -0.346 0.000 2.652 170 T HA -0.086 4.539 4.350 0.459 0.000 0.267 170 T C 1.996 176.460 174.700 -0.394 0.000 1.039 170 T CA 1.412 63.323 62.100 -0.314 0.000 1.153 170 T CB -0.337 68.347 68.868 -0.308 0.000 0.863 170 T HN 0.228 nan 8.240 nan 0.000 0.428 171 I N 0.435 120.670 120.570 -0.558 0.000 2.194 171 I HA -0.204 4.242 4.170 0.459 0.000 0.246 171 I C 2.128 178.186 176.117 -0.098 0.000 1.093 171 I CA 1.392 62.481 61.300 -0.352 0.000 1.355 171 I CB -0.504 37.253 38.000 -0.405 0.000 1.046 171 I HN 0.158 nan 8.210 nan 0.000 0.413 172 F N 1.267 121.126 119.950 -0.152 0.000 2.134 172 F HA -0.181 4.622 4.527 0.461 0.000 0.299 172 F C 2.466 178.191 175.800 -0.124 0.000 1.097 172 F CA 1.268 59.196 58.000 -0.121 0.000 1.264 172 F CB -1.069 37.853 39.000 -0.130 0.000 1.001 172 F HN -0.010 nan 8.300 nan 0.000 0.479 173 K N 0.172 120.580 120.400 0.013 0.000 2.076 173 K HA -0.090 4.505 4.320 0.459 0.000 0.204 173 K C 2.004 178.522 176.600 -0.137 0.000 1.051 173 K CA 1.074 57.330 56.287 -0.050 0.000 0.949 173 K CB -0.118 32.341 32.500 -0.069 0.000 0.726 173 K HN 0.147 nan 8.250 nan 0.000 0.443 174 K N -0.408 119.803 120.400 -0.314 0.000 2.103 174 K HA -0.076 4.519 4.320 0.459 0.000 0.204 174 K C 1.093 177.362 176.600 -0.551 0.000 1.052 174 K CA 1.228 57.170 56.287 -0.575 0.000 0.945 174 K CB 0.166 32.043 32.500 -1.038 0.000 0.722 174 K HN 0.157 nan 8.250 nan 0.000 0.443 175 Y N -1.835 118.525 120.300 0.099 0.000 2.500 175 Y HA 0.276 5.104 4.550 0.462 0.000 0.246 175 Y C 1.734 177.713 175.900 0.131 0.000 1.146 175 Y CA -0.387 57.785 58.100 0.122 0.000 1.230 175 Y CB 0.577 39.015 38.460 -0.037 0.000 1.214 175 Y HN -0.010 nan 8.280 nan 0.000 0.526 176 G N -0.248 108.661 108.800 0.183 0.000 3.126 176 G HA2 0.340 4.575 3.960 0.459 0.000 0.224 176 G HA3 0.340 4.575 3.960 0.459 0.000 0.224 176 G C 0.838 175.781 174.900 0.072 0.000 1.142 176 G CA 0.442 45.614 45.100 0.119 0.000 0.759 176 G HN 0.396 nan 8.290 nan 0.000 0.550 177 G N 0.531 109.377 108.800 0.077 0.000 2.606 177 G HA2 0.310 4.546 3.960 0.459 0.000 0.262 177 G HA3 0.310 4.546 3.960 0.459 0.000 0.262 177 G C 0.936 175.861 174.900 0.042 0.000 1.394 177 G CA 0.114 45.237 45.100 0.038 0.000 1.044 177 G HN 0.281 nan 8.290 nan 0.000 0.553 178 N N -0.941 117.763 118.700 0.005 0.000 2.223 178 N HA -0.146 4.869 4.740 0.459 0.000 0.185 178 N C 1.656 177.132 175.510 -0.056 0.000 1.016 178 N CA 1.722 54.765 53.050 -0.011 0.000 0.863 178 N CB -0.006 38.467 38.487 -0.023 0.000 0.983 178 N HN 0.605 nan 8.380 nan 0.000 0.429 179 E N -0.725 119.401 120.200 -0.124 0.000 2.110 179 E HA -0.185 4.440 4.350 0.459 0.000 0.193 179 E C 0.277 176.611 176.600 -0.443 0.000 0.988 179 E CA 1.010 57.208 56.400 -0.337 0.000 0.804 179 E CB 0.008 29.403 29.700 -0.508 0.000 0.745 179 E HN 0.606 nan 8.360 nan 0.000 0.458 180 Y N -0.704 119.623 120.300 0.046 0.000 2.612 180 Y HA 0.140 4.969 4.550 0.465 0.000 0.250 180 Y C 1.828 177.767 175.900 0.064 0.000 1.175 180 Y CA 0.205 58.342 58.100 0.061 0.000 1.205 180 Y CB 0.614 39.137 38.460 0.106 0.000 1.201 180 Y HN 0.049 nan 8.280 nan 0.000 0.532 181 S N -0.805 114.986 115.700 0.151 0.000 2.507 181 S HA -0.154 4.591 4.470 0.459 0.000 0.235 181 S C 1.304 175.980 174.600 0.126 0.000 0.988 181 S CA 1.218 59.497 58.200 0.133 0.000 0.944 181 S CB -0.266 62.992 63.200 0.097 0.000 0.762 181 S HN 0.564 nan 8.310 nan 0.000 0.526 182 D N 0.706 121.175 120.400 0.115 0.000 2.340 182 D HA 0.080 4.995 4.640 0.459 0.000 0.220 182 D C 1.382 177.754 176.300 0.120 0.000 1.039 182 D CA 0.142 54.206 54.000 0.107 0.000 0.866 182 D CB 0.082 40.928 40.800 0.076 0.000 0.913 182 D HN 0.466 nan 8.370 nan 0.000 0.523 183 V N -0.093 119.907 119.914 0.143 0.000 2.948 183 V HA 0.075 4.471 4.120 0.459 0.000 0.234 183 V C 0.867 177.021 176.094 0.100 0.000 1.205 183 V CA -0.007 62.362 62.300 0.115 0.000 1.234 183 V CB 0.920 32.820 31.823 0.129 0.000 1.020 183 V HN -0.046 nan 8.190 nan 0.000 0.491 184 V N 3.970 123.965 119.914 0.135 0.000 2.405 184 V HA 0.186 4.581 4.120 0.459 0.000 0.264 184 V C 0.753 176.957 176.094 0.182 0.000 1.048 184 V CA 0.416 62.800 62.300 0.141 0.000 0.966 184 V CB 0.734 32.643 31.823 0.143 0.000 1.015 184 V HN 0.555 nan 8.190 nan 0.000 0.477 185 I N 2.070 122.783 120.570 0.238 0.000 3.927 185 I HA 0.744 5.190 4.170 0.459 0.000 0.332 185 I C 0.559 176.923 176.117 0.412 0.000 1.485 185 I CA -0.096 61.377 61.300 0.289 0.000 1.131 185 I CB 0.484 38.572 38.000 0.147 0.000 1.092 185 I HN 0.592 nan 8.210 nan 0.000 0.410 186 G N 1.605 110.592 108.800 0.312 0.000 2.498 186 G HA2 0.506 4.742 3.960 0.459 0.000 0.301 186 G HA3 0.506 4.742 3.960 0.459 0.000 0.301 186 G C -1.592 173.280 174.900 -0.047 0.000 1.577 186 G CA -0.601 44.495 45.100 -0.005 0.000 0.868 186 G HN 0.137 nan 8.290 nan 0.000 0.599 187 I N 1.108 121.592 120.570 -0.143 0.000 2.382 187 I HA 0.336 4.781 4.170 0.459 0.000 0.286 187 I C -0.010 176.001 176.117 -0.176 0.000 1.002 187 I CA -0.613 60.649 61.300 -0.063 0.000 1.135 187 I CB 2.201 40.252 38.000 0.084 0.000 1.288 187 I HN 0.555 nan 8.210 nan 0.000 0.448 188 E N 6.045 126.154 120.200 -0.153 0.000 2.130 188 E HA 0.255 4.881 4.350 0.459 0.000 0.284 188 E C 0.652 177.210 176.600 -0.069 0.000 1.018 188 E CA -0.364 55.918 56.400 -0.197 0.000 0.817 188 E CB 0.992 30.624 29.700 -0.113 0.000 1.078 188 E HN 0.628 nan 8.360 nan 0.000 0.396 189 L N 3.953 125.112 121.223 -0.105 0.000 2.083 189 L HA -0.038 4.577 4.340 0.459 0.000 0.209 189 L C 0.501 177.472 176.870 0.168 0.000 1.083 189 L CA 0.726 55.584 54.840 0.030 0.000 0.752 189 L CB -0.214 41.819 42.059 -0.042 0.000 0.899 189 L HN 0.479 nan 8.230 nan 0.000 0.433 190 L N -0.665 120.637 121.223 0.132 0.000 2.705 190 L HA 0.313 4.928 4.340 0.459 0.000 0.260 190 L C -0.788 176.089 176.870 0.012 0.000 0.921 190 L CA -0.422 54.490 54.840 0.120 0.000 0.948 190 L CB 1.297 43.485 42.059 0.215 0.000 1.427 190 L HN -0.118 nan 8.230 nan 0.000 0.432 191 N N 3.442 122.096 118.700 -0.076 0.000 2.475 191 N HA 0.213 5.229 4.740 0.459 0.000 0.267 191 N C -0.365 174.938 175.510 -0.345 0.000 1.169 191 N CA 0.679 53.593 53.050 -0.227 0.000 0.947 191 N CB 0.445 38.683 38.487 -0.415 0.000 1.061 191 N HN 0.644 nan 8.380 nan 0.000 0.466 192 E N 0.094 119.867 120.200 -0.712 0.000 2.228 192 E HA -0.194 4.431 4.350 0.459 0.000 0.213 192 E C -2.141 174.413 176.600 -0.077 0.000 1.282 192 E CA 0.019 56.066 56.400 -0.589 0.000 0.707 192 E CB -1.246 28.369 29.700 -0.141 0.000 1.150 192 E HN 0.594 nan 8.360 nan 0.000 0.362 193 P HA -0.051 nan 4.420 nan 0.000 0.267 193 P C -0.025 177.406 177.300 0.218 0.000 1.205 193 P CA -0.189 62.932 63.100 0.036 0.000 0.765 193 P CB 0.568 32.298 31.700 0.050 0.000 0.828 194 L N 4.630 125.964 121.223 0.186 0.000 2.382 194 L HA 0.228 4.844 4.340 0.459 0.000 0.259 194 L C 1.748 178.736 176.870 0.197 0.000 1.291 194 L CA 0.391 55.383 54.840 0.252 0.000 1.176 194 L CB -1.079 41.014 42.059 0.057 0.000 1.373 194 L HN 0.560 nan 8.230 nan 0.000 0.426 195 G N 3.686 112.647 108.800 0.267 0.000 2.547 195 G HA2 -0.263 3.972 3.960 0.459 0.000 0.221 195 G HA3 -0.263 3.972 3.960 0.459 0.000 0.221 195 G C -0.682 174.246 174.900 0.047 0.000 1.140 195 G CA 0.868 46.043 45.100 0.125 0.000 0.760 195 G HN 0.569 nan 8.290 nan 0.000 0.583 196 P HA -0.050 nan 4.420 nan 0.000 0.219 196 P C 2.003 179.282 177.300 -0.035 0.000 1.146 196 P CA 1.643 64.738 63.100 -0.009 0.000 0.808 196 P CB -0.139 31.551 31.700 -0.017 0.000 0.779 197 V N -5.429 114.462 119.914 -0.039 0.000 3.660 197 V HA 0.202 4.597 4.120 0.459 0.000 0.276 197 V C 0.696 176.767 176.094 -0.038 0.000 1.317 197 V CA 0.299 62.553 62.300 -0.077 0.000 1.097 197 V CB -0.787 30.930 31.823 -0.176 0.000 0.863 197 V HN -0.136 nan 8.190 nan 0.000 0.438 198 L N 1.166 122.388 121.223 -0.002 0.000 2.358 198 L HA 0.514 5.129 4.340 0.459 0.000 0.268 198 L C 0.188 177.050 176.870 -0.014 0.000 1.032 198 L CA -0.627 54.217 54.840 0.006 0.000 0.805 198 L CB 0.917 43.005 42.059 0.047 0.000 1.253 198 L HN 0.119 nan 8.230 nan 0.000 0.452 199 N N 1.677 120.361 118.700 -0.026 0.000 2.401 199 N HA 0.086 5.101 4.740 0.459 0.000 0.255 199 N C 0.509 176.004 175.510 -0.025 0.000 1.110 199 N CA -0.208 52.824 53.050 -0.030 0.000 0.949 199 N CB 1.101 39.563 38.487 -0.041 0.000 1.110 199 N HN 0.556 nan 8.380 nan 0.000 0.490 200 M N 1.777 121.368 119.600 -0.015 0.000 2.229 200 M HA -0.088 4.668 4.480 0.459 0.000 0.264 200 M C 0.762 177.059 176.300 -0.004 0.000 1.063 200 M CA 0.937 56.232 55.300 -0.008 0.000 1.114 200 M CB -0.562 32.037 32.600 -0.002 0.000 1.387 200 M HN 0.478 nan 8.290 nan 0.000 0.420 201 D N 0.645 121.044 120.400 -0.001 0.000 2.117 201 D HA -0.126 4.789 4.640 0.459 0.000 0.197 201 D C 2.014 178.322 176.300 0.014 0.000 0.987 201 D CA 1.172 55.178 54.000 0.009 0.000 0.829 201 D CB -0.069 40.737 40.800 0.009 0.000 0.961 201 D HN 0.361 nan 8.370 nan 0.000 0.460 202 K N -0.008 120.387 120.400 -0.009 0.000 2.097 202 K HA -0.099 4.496 4.320 0.459 0.000 0.205 202 K C 2.063 178.658 176.600 -0.009 0.000 1.050 202 K CA 0.289 56.565 56.287 -0.019 0.000 0.938 202 K CB -0.123 32.335 32.500 -0.070 0.000 0.718 202 K HN 0.039 nan 8.250 nan 0.000 0.442 203 L N 2.001 123.198 121.223 -0.042 0.000 2.027 203 L HA -0.167 4.448 4.340 0.459 0.000 0.206 203 L C 1.835 178.605 176.870 -0.167 0.000 1.074 203 L CA 1.811 56.589 54.840 -0.103 0.000 0.745 203 L CB -0.211 41.764 42.059 -0.140 0.000 0.898 203 L HN -0.022 nan 8.230 nan 0.000 0.433 204 K N -0.970 119.386 120.400 -0.074 0.000 2.063 204 K HA -0.267 4.328 4.320 0.459 0.000 0.208 204 K C 2.182 178.930 176.600 0.247 0.000 1.048 204 K CA 1.718 57.996 56.287 -0.014 0.000 0.928 204 K CB -0.216 32.249 32.500 -0.059 0.000 0.713 204 K HN 0.303 nan 8.250 nan 0.000 0.442 205 Q N 0.565 120.481 119.800 0.193 0.000 2.084 205 Q HA -0.179 4.436 4.340 0.459 0.000 0.202 205 Q C 1.785 177.934 176.000 0.248 0.000 0.978 205 Q CA 1.555 57.487 55.803 0.214 0.000 0.844 205 Q CB -0.372 28.449 28.738 0.138 0.000 0.898 205 Q HN 0.325 nan 8.270 nan 0.000 0.426 206 F N -0.281 119.723 119.950 0.091 0.000 2.095 206 F HA -0.229 4.572 4.527 0.456 0.000 0.298 206 F C 1.490 177.476 175.800 0.310 0.000 1.104 206 F CA 1.450 59.533 58.000 0.140 0.000 1.232 206 F CB -0.457 38.594 39.000 0.086 0.000 0.987 206 F HN 0.118 nan 8.300 nan 0.000 0.475 207 F N 0.171 120.171 119.950 0.083 0.000 2.134 207 F HA -0.151 4.648 4.527 0.453 0.000 0.299 207 F C 2.270 178.120 175.800 0.084 0.000 1.097 207 F CA 1.121 59.121 58.000 0.000 0.000 1.264 207 F CB -1.566 37.583 39.000 0.249 0.000 1.001 207 F HN 0.119 nan 8.300 nan 0.000 0.479 208 L N 0.401 121.886 121.223 0.437 0.000 2.046 208 L HA -0.185 4.430 4.340 0.459 0.000 0.208 208 L C 1.911 178.869 176.870 0.146 0.000 1.077 208 L CA 1.874 56.850 54.840 0.228 0.000 0.747 208 L CB -0.994 41.204 42.059 0.232 0.000 0.896 208 L HN -0.055 nan 8.230 nan 0.000 0.432 209 D N -0.506 119.965 120.400 0.117 0.000 2.144 209 D HA -0.113 4.802 4.640 0.459 0.000 0.199 209 D C 2.107 178.437 176.300 0.050 0.000 0.984 209 D CA 1.368 55.415 54.000 0.078 0.000 0.834 209 D CB -0.466 40.388 40.800 0.089 0.000 0.955 209 D HN 0.500 nan 8.370 nan 0.000 0.465 210 G N -0.253 108.543 108.800 -0.008 0.000 2.404 210 G HA2 -0.302 3.933 3.960 0.459 0.000 0.215 210 G HA3 -0.302 3.933 3.960 0.459 0.000 0.215 210 G C 1.596 176.450 174.900 -0.077 0.000 1.174 210 G CA 0.667 45.799 45.100 0.053 0.000 0.780 210 G HN 0.290 nan 8.290 nan 0.000 0.537 211 Y N 2.144 122.330 120.300 -0.191 0.000 2.040 211 Y HA -0.261 4.563 4.550 0.457 0.000 0.275 211 Y C 2.732 178.461 175.900 -0.284 0.000 1.171 211 Y CA 2.430 60.353 58.100 -0.294 0.000 1.123 211 Y CB -0.263 38.033 38.460 -0.273 0.000 0.963 211 Y HN 0.144 nan 8.280 nan 0.000 0.493 212 N N -0.438 118.215 118.700 -0.078 0.000 2.166 212 N HA -0.179 4.836 4.740 0.459 0.000 0.186 212 N C 2.168 177.570 175.510 -0.179 0.000 1.019 212 N CA 1.460 54.453 53.050 -0.094 0.000 0.856 212 N CB -0.645 37.875 38.487 0.054 0.000 0.993 212 N HN 0.480 nan 8.380 nan 0.000 0.426 213 S N 0.469 116.096 115.700 -0.121 0.000 2.387 213 S HA -0.021 4.724 4.470 0.459 0.000 0.226 213 S C 1.906 176.390 174.600 -0.193 0.000 1.026 213 S CA 0.283 58.459 58.200 -0.040 0.000 0.972 213 S CB -0.242 63.043 63.200 0.142 0.000 0.814 213 S HN 0.194 nan 8.310 nan 0.000 0.477 214 L N 2.332 123.149 121.223 -0.677 0.000 1.989 214 L HA 0.026 4.642 4.340 0.459 0.000 0.211 214 L C 2.614 179.123 176.870 -0.602 0.000 1.071 214 L CA 1.822 56.015 54.840 -1.079 0.000 0.749 214 L CB -0.792 40.283 42.059 -1.640 0.000 0.890 214 L HN 0.196 nan 8.230 nan 0.000 0.431 215 R N -0.541 119.580 120.500 -0.631 0.000 2.096 215 R HA -0.175 4.440 4.340 0.459 0.000 0.235 215 R C 2.243 178.411 176.300 -0.220 0.000 1.127 215 R CA 1.387 57.213 56.100 -0.457 0.000 0.968 215 R CB -0.800 29.163 30.300 -0.561 0.000 0.861 215 R HN 0.497 nan 8.270 nan 0.000 0.440 216 Q N 0.870 120.558 119.800 -0.187 0.000 2.152 216 Q HA -0.137 4.479 4.340 0.459 0.000 0.206 216 Q C 1.595 177.558 176.000 -0.062 0.000 0.985 216 Q CA 2.467 58.218 55.803 -0.087 0.000 0.863 216 Q CB -0.516 28.188 28.738 -0.057 0.000 0.904 216 Q HN 0.460 nan 8.270 nan 0.000 0.422 217 T N -4.153 110.354 114.554 -0.077 0.000 3.163 217 T HA 0.222 4.847 4.350 0.459 0.000 0.260 217 T C 1.332 176.008 174.700 -0.039 0.000 1.156 217 T CA 0.684 62.759 62.100 -0.042 0.000 1.072 217 T CB -0.186 68.668 68.868 -0.024 0.000 0.937 217 T HN 0.576 nan 8.240 nan 0.000 0.528 218 G N 0.697 109.467 108.800 -0.049 0.000 2.157 218 G HA2 -0.257 3.978 3.960 0.459 0.000 0.239 218 G HA3 -0.257 3.978 3.960 0.459 0.000 0.239 218 G C 0.192 175.080 174.900 -0.021 0.000 0.982 218 G CA 0.209 45.298 45.100 -0.019 0.000 0.650 218 G HN 0.930 nan 8.290 nan 0.000 0.527 219 S N -0.284 115.367 115.700 -0.080 0.000 2.549 219 S HA 0.401 5.147 4.470 0.459 0.000 0.283 219 S C 1.574 176.120 174.600 -0.090 0.000 1.320 219 S CA 0.532 58.677 58.200 -0.092 0.000 1.058 219 S CB 1.324 64.419 63.200 -0.174 0.000 0.882 219 S HN 1.628 nan 8.310 nan 0.000 0.498 220 V N 2.432 122.343 119.914 -0.004 0.000 3.376 220 V HA 0.350 4.746 4.120 0.459 0.000 0.313 220 V C 0.539 176.619 176.094 -0.022 0.000 1.393 220 V CA -0.307 62.030 62.300 0.063 0.000 1.125 220 V CB -0.595 31.400 31.823 0.286 0.000 1.037 220 V HN 0.734 nan 8.190 nan 0.000 0.440 221 T N 4.256 118.762 114.554 -0.081 0.000 2.916 221 T HA 0.284 4.909 4.350 0.459 0.000 0.303 221 T C -2.381 172.243 174.700 -0.127 0.000 1.025 221 T CA -0.151 61.923 62.100 -0.043 0.000 1.142 221 T CB 0.767 69.612 68.868 -0.038 0.000 0.947 221 T HN 0.356 nan 8.240 nan 0.000 0.544 222 P HA 0.128 nan 4.420 nan 0.000 0.265 222 P C -0.674 176.493 177.300 -0.221 0.000 1.193 222 P CA -0.266 62.786 63.100 -0.079 0.000 0.765 222 P CB 0.342 32.071 31.700 0.049 0.000 0.823 223 V N 5.431 125.182 119.914 -0.272 0.000 2.461 223 V HA 0.182 4.577 4.120 0.459 0.000 0.275 223 V C 0.478 176.328 176.094 -0.407 0.000 1.047 223 V CA -0.220 61.888 62.300 -0.321 0.000 0.955 223 V CB 0.549 32.224 31.823 -0.247 0.000 0.988 223 V HN 0.356 nan 8.190 nan 0.000 0.471 224 I N 6.640 126.905 120.570 -0.507 0.000 2.339 224 I HA 0.464 4.909 4.170 0.459 0.000 0.290 224 I C -0.050 175.695 176.117 -0.619 0.000 0.994 224 I CA -0.385 60.514 61.300 -0.668 0.000 1.191 224 I CB 1.335 38.706 38.000 -1.048 0.000 1.343 224 I HN 0.586 nan 8.210 nan 0.000 0.458 225 I N 3.069 123.224 120.570 -0.692 0.000 2.378 225 I HA 0.456 4.902 4.170 0.459 0.000 0.291 225 I C 0.255 175.932 176.117 -0.733 0.000 0.992 225 I CA -0.607 60.145 61.300 -0.913 0.000 1.154 225 I CB 1.695 38.924 38.000 -1.285 0.000 1.315 225 I HN 0.508 nan 8.210 nan 0.000 0.448 226 H N 5.809 124.506 119.070 -0.622 0.000 2.707 226 H HA 0.036 4.875 4.556 0.472 0.000 0.359 226 H C 0.153 175.208 175.328 -0.454 0.000 1.113 226 H CA 0.399 56.162 56.048 -0.475 0.000 1.422 226 H CB 1.626 31.165 29.762 -0.372 0.000 1.443 226 H HN 0.934 nan 8.280 nan 0.000 0.591 227 D N 2.897 122.600 120.400 -1.162 0.000 2.371 227 D HA -0.032 4.883 4.640 0.459 0.000 0.221 227 D C 1.147 177.437 176.300 -0.017 0.000 0.986 227 D CA 0.724 54.459 54.000 -0.442 0.000 0.899 227 D CB -0.282 40.382 40.800 -0.227 0.000 0.902 227 D HN 0.684 nan 8.370 nan 0.000 0.530 228 A N -1.065 121.593 122.820 -0.271 0.000 2.847 228 A HA -0.223 4.372 4.320 0.459 0.000 0.263 228 A C 0.883 178.504 177.584 0.062 0.000 1.391 228 A CA 0.731 52.801 52.037 0.055 0.000 0.866 228 A CB -2.748 16.456 19.000 0.340 0.000 1.057 228 A HN 0.497 nan 8.150 nan 0.000 0.673 229 F N -3.412 116.583 119.950 0.075 0.000 2.988 229 F HA -0.242 4.554 4.527 0.448 0.000 0.287 229 F C 0.889 176.667 175.800 -0.037 0.000 0.781 229 F CA 1.278 59.304 58.000 0.043 0.000 1.221 229 F CB -2.142 36.917 39.000 0.099 0.000 1.392 229 F HN 0.621 nan 8.300 nan 0.000 0.425 230 Q N 0.580 120.387 119.800 0.011 0.000 2.318 230 Q HA 0.622 5.237 4.340 0.459 0.000 0.222 230 Q C 0.743 176.707 176.000 -0.060 0.000 1.003 230 Q CA -0.213 55.478 55.803 -0.187 0.000 0.936 230 Q CB 1.142 29.475 28.738 -0.674 0.000 1.204 230 Q HN 0.254 nan 8.270 nan 0.000 0.524 231 V N -1.406 118.492 119.914 -0.026 0.000 2.963 231 V HA 0.139 4.534 4.120 0.459 0.000 0.306 231 V C 0.247 176.444 176.094 0.172 0.000 1.077 231 V CA -0.621 61.728 62.300 0.083 0.000 1.124 231 V CB -0.301 31.604 31.823 0.137 0.000 0.987 231 V HN 0.436 nan 8.190 nan 0.000 0.487 232 F N 3.228 123.291 119.950 0.189 0.000 2.629 232 F HA 0.455 5.258 4.527 0.461 0.000 0.377 232 F C 1.698 177.628 175.800 0.217 0.000 1.101 232 F CA 1.668 59.792 58.000 0.206 0.000 1.301 232 F CB 0.122 39.223 39.000 0.169 0.000 1.062 232 F HN 1.134 nan 8.300 nan 0.000 0.583 233 G N 2.612 111.706 108.800 0.490 0.000 2.234 233 G HA2 -0.433 3.802 3.960 0.459 0.000 0.260 233 G HA3 -0.433 3.802 3.960 0.459 0.000 0.260 233 G C 1.095 176.141 174.900 0.243 0.000 0.987 233 G CA 0.510 45.806 45.100 0.326 0.000 0.625 233 G HN 0.750 nan 8.290 nan 0.000 0.532 234 Y N 0.133 120.477 120.300 0.072 0.000 2.241 234 Y HA -0.036 4.791 4.550 0.460 0.000 0.286 234 Y C 2.247 177.992 175.900 -0.258 0.000 1.166 234 Y CA 2.504 60.497 58.100 -0.178 0.000 1.203 234 Y CB -0.164 38.065 38.460 -0.385 0.000 0.977 234 Y HN 0.417 nan 8.280 nan 0.000 0.529 235 W N 0.056 121.524 121.300 0.280 0.000 3.290 235 W HA 0.085 5.021 4.660 0.460 0.000 0.287 235 W C 1.708 178.419 176.519 0.320 0.000 1.288 235 W CA -0.100 57.406 57.345 0.269 0.000 1.725 235 W CB -0.211 29.422 29.460 0.287 0.000 1.103 235 W HN -0.043 nan 8.180 nan 0.000 0.670 236 N N 0.913 119.814 118.700 0.336 0.000 2.149 236 N HA -0.172 4.843 4.740 0.459 0.000 0.188 236 N C 0.603 176.172 175.510 0.099 0.000 1.019 236 N CA 1.297 54.459 53.050 0.186 0.000 0.857 236 N CB -0.496 38.053 38.487 0.104 0.000 0.997 236 N HN 0.291 nan 8.380 nan 0.000 0.426 237 N N -1.029 117.742 118.700 0.118 0.000 2.268 237 N HA 0.099 5.114 4.740 0.459 0.000 0.204 237 N C -0.830 174.803 175.510 0.205 0.000 1.124 237 N CA -0.203 52.904 53.050 0.094 0.000 0.838 237 N CB 0.219 38.725 38.487 0.031 0.000 0.994 237 N HN 0.085 nan 8.380 nan 0.000 0.489 238 F N 0.801 120.867 119.950 0.193 0.000 2.436 238 F HA 0.389 5.191 4.527 0.458 0.000 0.340 238 F C 0.030 175.953 175.800 0.205 0.000 1.113 238 F CA -1.066 57.068 58.000 0.223 0.000 1.022 238 F CB 0.658 39.908 39.000 0.417 0.000 1.128 238 F HN -0.111 nan 8.300 nan 0.000 0.466 239 L N 4.419 125.291 121.223 -0.584 0.000 3.671 239 L HA -0.212 4.404 4.340 0.459 0.000 0.609 239 L C -0.334 176.424 176.870 -0.187 0.000 1.251 239 L CA 0.700 55.186 54.840 -0.590 0.000 0.934 239 L CB -1.912 39.682 42.059 -0.775 0.000 1.496 239 L HN 0.835 nan 8.230 nan 0.000 0.854 240 T N -4.065 110.387 114.554 -0.169 0.000 2.918 240 T HA 0.587 5.212 4.350 0.459 0.000 0.286 240 T C 1.112 175.744 174.700 -0.114 0.000 1.026 240 T CA -0.520 61.509 62.100 -0.119 0.000 1.031 240 T CB 2.488 71.289 68.868 -0.112 0.000 1.046 240 T HN -0.057 nan 8.240 nan 0.000 0.479 241 V N 1.933 121.785 119.914 -0.103 0.000 2.392 241 V HA -0.140 4.255 4.120 0.459 0.000 0.249 241 V C 3.067 179.132 176.094 -0.049 0.000 1.059 241 V CA 2.396 64.662 62.300 -0.056 0.000 1.051 241 V CB -1.447 30.327 31.823 -0.082 0.000 0.658 241 V HN 1.098 nan 8.190 nan 0.000 0.455 242 A N -0.360 122.420 122.820 -0.066 0.000 2.186 242 A HA -0.204 4.391 4.320 0.459 0.000 0.219 242 A C 1.770 179.328 177.584 -0.043 0.000 1.159 242 A CA 1.658 53.665 52.037 -0.051 0.000 0.680 242 A CB -0.380 18.588 19.000 -0.053 0.000 0.787 242 A HN 0.725 nan 8.150 nan 0.000 0.467 243 E N -1.543 118.625 120.200 -0.054 0.000 2.569 243 E HA 0.365 4.990 4.350 0.459 0.000 0.205 243 E C 0.813 177.395 176.600 -0.030 0.000 1.006 243 E CA 0.068 56.438 56.400 -0.051 0.000 0.985 243 E CB 0.135 29.787 29.700 -0.080 0.000 1.060 243 E HN 0.584 nan 8.360 nan 0.000 0.460 244 G N 2.006 110.809 108.800 0.005 0.000 2.179 244 G HA2 -0.350 3.885 3.960 0.459 0.000 0.257 244 G HA3 -0.350 3.885 3.960 0.459 0.000 0.257 244 G C -0.033 174.969 174.900 0.171 0.000 1.010 244 G CA 0.227 45.378 45.100 0.085 0.000 0.736 244 G HN 0.304 nan 8.290 nan 0.000 0.513 245 Q N 0.141 119.946 119.800 0.008 0.000 2.372 245 Q HA 0.554 5.170 4.340 0.459 0.000 0.259 245 Q C 0.293 176.266 176.000 -0.045 0.000 0.993 245 Q CA -0.769 54.912 55.803 -0.203 0.000 0.854 245 Q CB 1.142 29.474 28.738 -0.677 0.000 1.231 245 Q HN 0.589 nan 8.270 nan 0.000 0.462 246 W N 1.404 122.712 121.300 0.014 0.000 2.882 246 W HA 0.538 5.476 4.660 0.462 0.000 0.345 246 W C -0.679 175.912 176.519 0.120 0.000 1.125 246 W CA -1.277 56.083 57.345 0.025 0.000 1.167 246 W CB 0.574 30.052 29.460 0.031 0.000 1.431 246 W HN 0.584 nan 8.180 nan 0.000 0.543 247 N N 0.641 119.475 118.700 0.223 0.000 2.699 247 N HA -0.164 4.851 4.740 0.459 0.000 0.257 247 N C -1.475 174.054 175.510 0.032 0.000 1.077 247 N CA 0.611 53.793 53.050 0.219 0.000 0.702 247 N CB -1.297 37.227 38.487 0.063 0.000 0.886 247 N HN 0.383 nan 8.380 nan 0.000 0.549 248 V N 0.472 120.398 119.914 0.019 0.000 2.540 248 V HA 0.685 5.081 4.120 0.459 0.000 0.302 248 V C 0.331 176.383 176.094 -0.071 0.000 1.035 248 V CA -0.778 61.451 62.300 -0.118 0.000 0.873 248 V CB 2.347 34.040 31.823 -0.216 0.000 0.992 248 V HN 0.026 nan 8.190 nan 0.000 0.428 249 V N 4.696 124.468 119.914 -0.237 0.000 2.680 249 V HA 0.530 4.925 4.120 0.459 0.000 0.309 249 V C -0.317 175.563 176.094 -0.356 0.000 1.052 249 V CA -0.792 61.373 62.300 -0.226 0.000 0.908 249 V CB 2.206 33.807 31.823 -0.370 0.000 1.001 249 V HN 0.570 nan 8.190 nan 0.000 0.431 250 V N 2.600 122.345 119.914 -0.281 0.000 2.439 250 V HA 0.338 4.733 4.120 0.459 0.000 0.282 250 V C -0.325 175.535 176.094 -0.391 0.000 1.039 250 V CA -0.299 61.740 62.300 -0.435 0.000 0.913 250 V CB 1.701 33.287 31.823 -0.394 0.000 0.983 250 V HN 0.983 nan 8.190 nan 0.000 0.460 251 D N 3.605 123.760 120.400 -0.409 0.000 2.359 251 D HA 0.220 5.135 4.640 0.459 0.000 0.230 251 D C -0.295 175.792 176.300 -0.354 0.000 1.118 251 D CA -0.208 53.696 54.000 -0.161 0.000 0.844 251 D CB 0.357 41.198 40.800 0.068 0.000 1.059 251 D HN 0.519 nan 8.370 nan 0.000 0.493 252 H N 3.117 122.139 119.070 -0.081 0.000 2.473 252 H HA 0.305 5.135 4.556 0.458 0.000 0.327 252 H C -0.162 175.031 175.328 -0.226 0.000 1.105 252 H CA -0.190 55.669 56.048 -0.316 0.000 1.280 252 H CB 0.819 30.384 29.762 -0.329 0.000 1.450 252 H HN 0.527 nan 8.280 nan 0.000 0.492 253 H N 2.480 121.364 119.070 -0.310 0.000 2.466 253 H HA 0.287 5.115 4.556 0.453 0.000 0.338 253 H C -0.273 174.734 175.328 -0.534 0.000 1.091 253 H CA -0.716 55.169 56.048 -0.272 0.000 1.207 253 H CB 1.445 31.266 29.762 0.099 0.000 1.466 253 H HN 0.524 nan 8.280 nan 0.000 0.493 254 H N 3.332 122.163 119.070 -0.398 0.000 2.727 254 H HA 0.214 5.047 4.556 0.461 0.000 0.330 254 H C -1.155 173.931 175.328 -0.403 0.000 0.986 254 H CA -0.379 55.281 56.048 -0.647 0.000 1.251 254 H CB 0.801 29.787 29.762 -1.294 0.000 1.493 254 H HN 0.614 nan 8.280 nan 0.000 0.515 255 Y N 0.292 120.851 120.300 0.431 0.000 2.609 255 Y HA 0.243 5.066 4.550 0.456 0.000 0.342 255 Y C 0.528 176.819 175.900 0.652 0.000 1.058 255 Y CA -0.753 57.683 58.100 0.560 0.000 1.055 255 Y CB 1.867 40.629 38.460 0.503 0.000 1.292 255 Y HN 0.432 nan 8.280 nan 0.000 0.476 256 Q N 1.167 121.382 119.800 0.692 0.000 2.158 256 Q HA 0.285 4.900 4.340 0.459 0.000 0.306 256 Q C 0.019 176.182 176.000 0.272 0.000 0.878 256 Q CA -0.018 56.093 55.803 0.514 0.000 1.136 256 Q CB 1.033 30.110 28.738 0.566 0.000 1.253 256 Q HN 0.596 nan 8.270 nan 0.000 0.441 257 V N -4.494 115.475 119.914 0.092 0.000 3.392 257 V HA 0.242 4.637 4.120 0.459 0.000 0.294 257 V C 0.159 176.144 176.094 -0.181 0.000 1.561 257 V CA -0.106 62.120 62.300 -0.123 0.000 1.056 257 V CB -0.201 31.448 31.823 -0.291 0.000 0.882 257 V HN 0.203 nan 8.190 nan 0.000 0.440 258 Y N 2.549 122.966 120.300 0.194 0.000 2.658 258 Y HA 0.720 5.547 4.550 0.461 0.000 0.276 258 Y C 0.945 176.924 175.900 0.132 0.000 1.167 258 Y CA -0.205 57.975 58.100 0.134 0.000 1.230 258 Y CB 0.293 38.808 38.460 0.092 0.000 1.144 258 Y HN 0.572 nan 8.280 nan 0.000 0.529 259 S N -3.167 112.680 115.700 0.245 0.000 2.567 259 S HA 0.509 5.254 4.470 0.459 0.000 0.270 259 S C 0.911 175.599 174.600 0.145 0.000 1.152 259 S CA -0.429 57.879 58.200 0.180 0.000 0.835 259 S CB 0.962 64.257 63.200 0.159 0.000 1.115 259 S HN 0.179 nan 8.310 nan 0.000 0.459 260 G N 0.995 109.861 108.800 0.109 0.000 2.440 260 G HA2 0.059 4.294 3.960 0.459 0.000 0.218 260 G HA3 0.059 4.294 3.960 0.459 0.000 0.218 260 G C 1.321 176.262 174.900 0.070 0.000 1.154 260 G CA 1.022 46.170 45.100 0.081 0.000 0.767 260 G HN 1.304 nan 8.290 nan 0.000 0.552 261 G N 0.664 109.506 108.800 0.069 0.000 2.446 261 G HA2 -0.162 4.074 3.960 0.459 0.000 0.217 261 G HA3 -0.162 4.074 3.960 0.459 0.000 0.217 261 G C 1.633 176.565 174.900 0.054 0.000 1.168 261 G CA 1.179 46.310 45.100 0.053 0.000 0.771 261 G HN 0.533 nan 8.290 nan 0.000 0.551 262 E N 0.072 120.334 120.200 0.104 0.000 2.077 262 E HA -0.050 4.575 4.350 0.459 0.000 0.193 262 E C 2.580 179.262 176.600 0.138 0.000 0.989 262 E CA 0.626 57.104 56.400 0.131 0.000 0.800 262 E CB -0.214 29.623 29.700 0.228 0.000 0.746 262 E HN 0.388 nan 8.360 nan 0.000 0.452 263 L N 1.094 122.414 121.223 0.162 0.000 2.083 263 L HA -0.176 4.439 4.340 0.459 0.000 0.209 263 L C 2.640 179.601 176.870 0.151 0.000 1.083 263 L CA 1.288 56.252 54.840 0.207 0.000 0.752 263 L CB -0.539 41.655 42.059 0.225 0.000 0.899 263 L HN 0.192 nan 8.230 nan 0.000 0.433 264 S N -0.428 115.303 115.700 0.051 0.000 2.469 264 S HA -0.131 4.614 4.470 0.459 0.000 0.238 264 S C 1.092 175.652 174.600 -0.066 0.000 0.998 264 S CA 0.171 58.366 58.200 -0.008 0.000 0.957 264 S CB -0.440 62.748 63.200 -0.019 0.000 0.764 264 S HN 0.312 nan 8.310 nan 0.000 0.514 265 R N 2.989 123.377 120.500 -0.187 0.000 2.585 265 R HA 0.152 4.767 4.340 0.459 0.000 0.275 265 R C 0.358 176.488 176.300 -0.283 0.000 1.018 265 R CA 0.239 56.116 56.100 -0.372 0.000 1.072 265 R CB 0.061 29.865 30.300 -0.828 0.000 0.953 265 R HN 0.690 nan 8.270 nan 0.000 0.419 266 N N 1.813 120.405 118.700 -0.180 0.000 2.317 266 N HA -0.060 4.956 4.740 0.459 0.000 0.245 266 N C 0.758 176.222 175.510 -0.077 0.000 1.294 266 N CA -0.378 52.617 53.050 -0.092 0.000 0.924 266 N CB 0.374 38.818 38.487 -0.071 0.000 1.186 266 N HN 0.526 nan 8.380 nan 0.000 0.495 267 I N -0.089 120.459 120.570 -0.036 0.000 2.226 267 I HA -0.222 4.223 4.170 0.459 0.000 0.245 267 I C 1.312 177.387 176.117 -0.069 0.000 1.100 267 I CA 1.435 62.708 61.300 -0.045 0.000 1.374 267 I CB -0.746 37.183 38.000 -0.118 0.000 1.057 267 I HN 0.518 nan 8.210 nan 0.000 0.413 268 N N 0.976 119.625 118.700 -0.085 0.000 2.104 268 N HA -0.193 4.822 4.740 0.459 0.000 0.190 268 N C 1.517 176.973 175.510 -0.089 0.000 1.024 268 N CA 1.749 54.747 53.050 -0.086 0.000 0.853 268 N CB -0.564 37.877 38.487 -0.077 0.000 1.008 268 N HN 0.428 nan 8.380 nan 0.000 0.424 269 D N 0.044 120.376 120.400 -0.113 0.000 2.117 269 D HA -0.100 4.816 4.640 0.459 0.000 0.198 269 D C 1.849 178.055 176.300 -0.156 0.000 0.982 269 D CA 0.881 54.795 54.000 -0.143 0.000 0.828 269 D CB -0.429 40.263 40.800 -0.180 0.000 0.967 269 D HN 0.389 nan 8.370 nan 0.000 0.464 270 H N 0.336 119.321 119.070 -0.142 0.000 2.319 270 H HA -0.069 4.762 4.556 0.459 0.000 0.299 270 H C 2.448 177.708 175.328 -0.115 0.000 1.092 270 H CA 0.835 56.781 56.048 -0.171 0.000 1.302 270 H CB -0.340 29.203 29.762 -0.366 0.000 1.373 270 H HN 0.212 nan 8.280 nan 0.000 0.497 271 I N 0.337 120.923 120.570 0.025 0.000 2.226 271 I HA -0.251 4.194 4.170 0.459 0.000 0.245 271 I C 2.508 178.560 176.117 -0.108 0.000 1.100 271 I CA 1.020 62.303 61.300 -0.030 0.000 1.374 271 I CB -0.210 37.752 38.000 -0.063 0.000 1.057 271 I HN 0.077 nan 8.210 nan 0.000 0.413 272 S N 0.237 115.876 115.700 -0.101 0.000 2.383 272 S HA -0.140 4.606 4.470 0.459 0.000 0.229 272 S C 2.097 176.617 174.600 -0.133 0.000 1.030 272 S CA 1.199 59.343 58.200 -0.093 0.000 1.002 272 S CB -0.281 62.875 63.200 -0.073 0.000 0.829 272 S HN 0.234 nan 8.310 nan 0.000 0.467 273 V N 1.898 121.690 119.914 -0.204 0.000 2.343 273 V HA -0.193 4.202 4.120 0.459 0.000 0.247 273 V C 2.642 178.263 176.094 -0.787 0.000 1.051 273 V CA 1.685 63.762 62.300 -0.372 0.000 1.036 273 V CB -1.207 30.434 31.823 -0.304 0.000 0.654 273 V HN 0.542 nan 8.190 nan 0.000 0.451 274 A N -0.807 121.574 122.820 -0.732 0.000 1.877 274 A HA -0.258 4.337 4.320 0.459 0.000 0.216 274 A C 2.384 179.773 177.584 -0.325 0.000 1.186 274 A CA 2.235 53.798 52.037 -0.790 0.000 0.620 274 A CB -1.174 17.557 19.000 -0.449 0.000 0.822 274 A HN 0.596 nan 8.150 nan 0.000 0.443 275 c N -0.684 117.807 118.600 -0.183 0.000 2.413 275 c HA -0.126 4.719 4.570 0.459 0.000 0.276 275 c C 2.675 176.890 174.090 0.208 0.000 1.236 275 c CA 1.417 57.739 56.329 -0.011 0.000 1.735 275 c CB -1.735 40.719 42.510 -0.094 0.000 2.031 275 c HN 0.823 nan 8.230 nan 0.000 0.474 276 N N -0.384 118.430 118.700 0.190 0.000 2.223 276 N HA -0.142 4.873 4.740 0.459 0.000 0.185 276 N C 1.633 177.357 175.510 0.356 0.000 1.016 276 N CA 1.354 54.612 53.050 0.346 0.000 0.863 276 N CB -0.216 38.385 38.487 0.190 0.000 0.983 276 N HN 0.553 nan 8.380 nan 0.000 0.429 277 W N 0.625 122.031 121.300 0.178 0.000 2.321 277 W HA 0.037 4.974 4.660 0.463 0.000 0.306 277 W C 2.421 178.975 176.519 0.058 0.000 1.217 277 W CA 1.358 58.776 57.345 0.122 0.000 1.257 277 W CB -1.397 28.022 29.460 -0.068 0.000 1.145 277 W HN 0.226 nan 8.180 nan 0.000 0.509 278 G N -1.397 107.578 108.800 0.291 0.000 2.394 278 G HA2 -0.216 4.019 3.960 0.459 0.000 0.214 278 G HA3 -0.216 4.019 3.960 0.459 0.000 0.214 278 G C 1.433 176.408 174.900 0.124 0.000 1.176 278 G CA 0.651 45.806 45.100 0.091 0.000 0.786 278 G HN 0.236 nan 8.290 nan 0.000 0.533 279 W N 1.220 122.697 121.300 0.294 0.000 2.302 279 W HA -0.093 4.842 4.660 0.459 0.000 0.320 279 W C 2.344 178.904 176.519 0.068 0.000 1.241 279 W CA 0.990 58.496 57.345 0.268 0.000 1.264 279 W CB -0.022 29.575 29.460 0.228 0.000 1.154 279 W HN 0.134 nan 8.180 nan 0.000 0.483 280 D N -0.594 119.897 120.400 0.153 0.000 2.183 280 D HA -0.071 4.844 4.640 0.459 0.000 0.203 280 D C 2.180 178.201 176.300 -0.465 0.000 0.969 280 D CA 1.542 55.428 54.000 -0.190 0.000 0.842 280 D CB -0.885 39.720 40.800 -0.324 0.000 0.957 280 D HN 0.089 nan 8.370 nan 0.000 0.484 281 A N 0.966 123.484 122.820 -0.504 0.000 1.902 281 A HA -0.225 4.370 4.320 0.459 0.000 0.217 281 A C 2.076 179.650 177.584 -0.016 0.000 1.181 281 A CA 1.892 53.803 52.037 -0.210 0.000 0.623 281 A CB -0.498 18.554 19.000 0.087 0.000 0.818 281 A HN 0.106 nan 8.150 nan 0.000 0.443 282 K N 0.172 120.550 120.400 -0.036 0.000 2.173 282 K HA -0.169 4.426 4.320 0.459 0.000 0.207 282 K C 1.686 178.286 176.600 -0.001 0.000 1.046 282 K CA 1.954 58.188 56.287 -0.088 0.000 0.929 282 K CB -0.193 32.198 32.500 -0.182 0.000 0.720 282 K HN 0.535 nan 8.250 nan 0.000 0.453 283 K N 0.319 120.737 120.400 0.031 0.000 2.418 283 K HA 0.022 4.618 4.320 0.459 0.000 0.195 283 K C -0.076 176.564 176.600 0.067 0.000 1.035 283 K CA 0.233 56.551 56.287 0.053 0.000 1.003 283 K CB 0.230 32.766 32.500 0.060 0.000 0.793 283 K HN 0.271 nan 8.250 nan 0.000 0.494 284 E N 0.439 120.695 120.200 0.093 0.000 2.392 284 E HA -0.020 4.605 4.350 0.459 0.000 0.259 284 E C 0.930 177.594 176.600 0.106 0.000 1.108 284 E CA 0.004 56.499 56.400 0.159 0.000 0.916 284 E CB 1.195 31.066 29.700 0.285 0.000 0.989 284 E HN 0.099 nan 8.360 nan 0.000 0.432 285 S N 1.518 117.260 115.700 0.069 0.000 2.395 285 S HA -0.065 4.680 4.470 0.459 0.000 0.225 285 S C 0.825 175.354 174.600 -0.118 0.000 1.027 285 S CA 0.388 58.552 58.200 -0.060 0.000 0.965 285 S CB -0.048 63.067 63.200 -0.141 0.000 0.812 285 S HN 0.455 nan 8.310 nan 0.000 0.482 286 H N 0.455 119.559 119.070 0.057 0.000 2.629 286 H HA 0.137 4.970 4.556 0.461 0.000 0.357 286 H C -0.080 175.316 175.328 0.113 0.000 1.121 286 H CA -0.461 55.593 56.048 0.011 0.000 1.406 286 H CB 0.154 29.941 29.762 0.041 0.000 1.456 286 H HN 0.385 nan 8.280 nan 0.000 0.579 287 W N 2.464 123.856 121.300 0.153 0.000 2.293 287 W HA -0.052 4.882 4.660 0.457 0.000 0.342 287 W C 0.567 177.128 176.519 0.070 0.000 1.274 287 W CA 0.160 57.562 57.345 0.095 0.000 1.290 287 W CB -0.643 28.825 29.460 0.013 0.000 1.176 287 W HN 0.697 nan 8.180 nan 0.000 0.570 288 N N -0.380 118.522 118.700 0.337 0.000 2.484 288 N HA 0.672 5.688 4.740 0.459 0.000 0.269 288 N C -2.164 173.502 175.510 0.260 0.000 1.237 288 N CA -0.906 52.285 53.050 0.234 0.000 0.838 288 N CB 1.977 40.650 38.487 0.309 0.000 1.593 288 N HN -0.024 nan 8.380 nan 0.000 0.485 289 V N -0.069 119.985 119.914 0.235 0.000 2.760 289 V HA 0.772 5.167 4.120 0.459 0.000 0.309 289 V C -0.379 175.832 176.094 0.195 0.000 1.077 289 V CA -0.990 61.448 62.300 0.230 0.000 0.910 289 V CB 1.800 33.777 31.823 0.256 0.000 1.008 289 V HN 1.010 nan 8.190 nan 0.000 0.424 290 A N 2.764 125.630 122.820 0.077 0.000 2.666 290 A HA 0.510 5.105 4.320 0.459 0.000 0.301 290 A C 1.452 179.095 177.584 0.099 0.000 1.470 290 A CA 0.420 52.401 52.037 -0.094 0.000 1.159 290 A CB -0.229 18.224 19.000 -0.912 0.000 1.116 290 A HN 1.250 nan 8.150 nan 0.000 0.548 291 G N 1.304 110.255 108.800 0.252 0.000 2.534 291 G HA2 0.125 4.360 3.960 0.459 0.000 0.217 291 G HA3 0.125 4.360 3.960 0.459 0.000 0.217 291 G C 0.428 175.458 174.900 0.216 0.000 1.128 291 G CA 0.428 45.714 45.100 0.309 0.000 0.784 291 G HN 0.711 nan 8.290 nan 0.000 0.542 292 E N -0.832 119.409 120.200 0.069 0.000 2.366 292 E HA 0.493 5.118 4.350 0.459 0.000 0.278 292 E C -1.189 175.424 176.600 0.021 0.000 0.923 292 E CA -1.052 55.361 56.400 0.021 0.000 0.761 292 E CB 2.256 31.768 29.700 -0.314 0.000 1.231 292 E HN 0.347 nan 8.360 nan 0.000 0.443 293 W N 0.196 121.393 121.300 -0.170 0.000 2.986 293 W HA 0.535 5.473 4.660 0.463 0.000 0.345 293 W C -1.517 174.955 176.519 -0.078 0.000 1.191 293 W CA -0.593 56.600 57.345 -0.254 0.000 1.170 293 W CB 0.142 29.635 29.460 0.056 0.000 1.438 293 W HN 0.659 nan 8.180 nan 0.000 0.567 294 S N -0.478 115.234 115.700 0.019 0.000 2.752 294 S HA 0.731 5.476 4.470 0.459 0.000 0.284 294 S C -0.027 174.566 174.600 -0.012 0.000 1.189 294 S CA -0.067 57.788 58.200 -0.576 0.000 0.835 294 S CB 1.254 63.989 63.200 -0.775 0.000 1.192 294 S HN 1.495 nan 8.310 nan 0.000 0.506 295 A N -0.072 122.781 122.820 0.055 0.000 2.251 295 A HA 0.700 5.296 4.320 0.459 0.000 0.209 295 A C 1.177 178.844 177.584 0.138 0.000 1.187 295 A CA 0.394 52.568 52.037 0.229 0.000 0.823 295 A CB -1.209 17.964 19.000 0.289 0.000 0.846 295 A HN 1.534 nan 8.150 nan 0.000 0.486 296 A N -0.056 122.655 122.820 -0.181 0.000 2.524 296 A HA 0.439 5.034 4.320 0.459 0.000 0.250 296 A C 0.702 178.216 177.584 -0.118 0.000 1.078 296 A CA 0.055 51.940 52.037 -0.254 0.000 0.761 296 A CB -0.173 18.482 19.000 -0.575 0.000 1.012 296 A HN 0.468 nan 8.150 nan 0.000 0.500 297 L N 2.341 123.414 121.223 -0.250 0.000 2.693 297 L HA 0.164 4.779 4.340 0.459 0.000 0.235 297 L C 1.103 177.759 176.870 -0.357 0.000 1.127 297 L CA 0.655 55.228 54.840 -0.446 0.000 0.914 297 L CB -0.076 41.622 42.059 -0.602 0.000 1.193 297 L HN 0.907 nan 8.230 nan 0.000 0.502 298 T N -4.877 109.483 114.554 -0.323 0.000 2.865 298 T HA 0.274 4.900 4.350 0.459 0.000 0.294 298 T C -0.369 174.233 174.700 -0.163 0.000 1.119 298 T CA -0.662 61.189 62.100 -0.415 0.000 1.007 298 T CB 2.039 70.431 68.868 -0.793 0.000 1.225 298 T HN 0.081 nan 8.240 nan 0.000 0.515 299 D N -0.297 120.041 120.400 -0.103 0.000 2.722 299 D HA 0.166 5.081 4.640 0.459 0.000 0.239 299 D C 1.102 177.409 176.300 0.012 0.000 1.249 299 D CA -0.485 53.502 54.000 -0.021 0.000 0.830 299 D CB -1.029 39.762 40.800 -0.015 0.000 1.025 299 D HN 0.485 nan 8.370 nan 0.000 0.486 300 c N 0.482 119.081 118.600 -0.002 0.000 2.448 300 c HA 0.317 5.162 4.570 0.459 0.000 0.280 300 c C 1.587 175.712 174.090 0.060 0.000 1.398 300 c CA 0.189 56.534 56.329 0.026 0.000 1.774 300 c CB -1.131 41.367 42.510 -0.018 0.000 1.888 300 c HN 0.587 nan 8.230 nan 0.000 0.519 301 A N 1.481 124.369 122.820 0.113 0.000 2.567 301 A HA 0.145 4.740 4.320 0.459 0.000 0.240 301 A C 0.451 178.049 177.584 0.024 0.000 1.053 301 A CA 0.266 52.374 52.037 0.118 0.000 0.755 301 A CB 0.028 19.142 19.000 0.191 0.000 0.978 301 A HN 0.643 nan 8.150 nan 0.000 0.507 302 K N 2.630 123.026 120.400 -0.007 0.000 2.504 302 K HA -0.052 4.544 4.320 0.459 0.000 0.278 302 K C -0.462 176.144 176.600 0.009 0.000 1.025 302 K CA 0.406 56.615 56.287 -0.129 0.000 1.093 302 K CB -0.066 32.230 32.500 -0.340 0.000 0.873 302 K HN 0.751 nan 8.250 nan 0.000 0.483 303 W N 2.208 123.482 121.300 -0.043 0.000 3.207 303 W HA -0.286 4.647 4.660 0.456 0.000 0.291 303 W C 0.848 177.276 176.519 -0.152 0.000 1.105 303 W CA 0.543 57.835 57.345 -0.088 0.000 0.612 303 W CB -2.357 27.065 29.460 -0.063 0.000 2.140 303 W HN 0.713 nan 8.180 nan 0.000 1.420 304 L N 1.865 123.041 121.223 -0.078 0.000 2.021 304 L HA -0.235 4.380 4.340 0.459 0.000 0.215 304 L C 1.980 178.640 176.870 -0.352 0.000 1.074 304 L CA 2.799 57.354 54.840 -0.475 0.000 0.760 304 L CB -0.685 41.062 42.059 -0.519 0.000 0.889 304 L HN -0.015 nan 8.230 nan 0.000 0.433 305 N N 0.016 118.553 118.700 -0.271 0.000 2.461 305 N HA 0.205 5.221 4.740 0.459 0.000 0.188 305 N C 0.595 175.913 175.510 -0.320 0.000 1.134 305 N CA 0.904 53.733 53.050 -0.367 0.000 0.878 305 N CB 0.365 38.437 38.487 -0.693 0.000 0.972 305 N HN 0.494 nan 8.380 nan 0.000 0.456 306 G N -0.533 108.139 108.800 -0.213 0.000 2.348 306 G HA2 -0.081 4.155 3.960 0.459 0.000 0.606 306 G HA3 -0.081 4.155 3.960 0.459 0.000 0.606 306 G C -0.883 173.862 174.900 -0.257 0.000 1.466 306 G CA -0.983 43.996 45.100 -0.203 0.000 0.950 306 G HN -0.056 nan 8.290 nan 0.000 0.657 307 V N 1.768 121.363 119.914 -0.530 0.000 2.681 307 V HA 0.150 4.545 4.120 0.459 0.000 0.306 307 V C 1.483 177.279 176.094 -0.496 0.000 1.077 307 V CA 1.610 63.282 62.300 -1.046 0.000 1.224 307 V CB 0.856 32.084 31.823 -0.991 0.000 0.879 307 V HN 1.789 nan 8.190 nan 0.000 0.494 308 N N 2.707 121.227 118.700 -0.300 0.000 2.725 308 N HA -0.199 4.816 4.740 0.459 0.000 0.249 308 N C -0.155 175.382 175.510 0.046 0.000 1.103 308 N CA 1.174 54.230 53.050 0.011 0.000 0.707 308 N CB -0.539 37.929 38.487 -0.033 0.000 1.043 308 N HN 0.831 nan 8.380 nan 0.000 0.553 309 R N -0.893 119.636 120.500 0.048 0.000 2.621 309 R HA 0.672 5.287 4.340 0.459 0.000 0.292 309 R C 0.867 177.179 176.300 0.019 0.000 0.969 309 R CA -0.362 55.737 56.100 -0.002 0.000 0.887 309 R CB 1.486 31.642 30.300 -0.240 0.000 1.180 309 R HN 0.133 nan 8.270 nan 0.000 0.450 310 G N 0.630 109.468 108.800 0.065 0.000 2.510 310 G HA2 0.534 4.769 3.960 0.459 0.000 0.280 310 G HA3 0.534 4.769 3.960 0.459 0.000 0.280 310 G C -0.893 174.036 174.900 0.049 0.000 1.386 310 G CA -0.528 44.623 45.100 0.084 0.000 1.047 310 G HN 0.590 nan 8.290 nan 0.000 0.527 311 A N -0.976 121.909 122.820 0.109 0.000 2.292 311 A HA 0.531 5.126 4.320 0.459 0.000 0.319 311 A C 1.311 179.012 177.584 0.194 0.000 1.206 311 A CA -0.555 51.557 52.037 0.125 0.000 0.835 311 A CB 0.963 20.037 19.000 0.124 0.000 1.164 311 A HN 0.670 nan 8.150 nan 0.000 0.505 312 R N 0.941 121.580 120.500 0.232 0.000 2.127 312 R HA -0.205 4.410 4.340 0.459 0.000 0.238 312 R C 1.302 177.694 176.300 0.154 0.000 1.134 312 R CA 1.994 58.222 56.100 0.214 0.000 0.975 312 R CB -0.331 30.104 30.300 0.224 0.000 0.865 312 R HN 0.883 nan 8.270 nan 0.000 0.447 313 Y N 2.393 122.698 120.300 0.008 0.000 2.274 313 Y HA -0.192 4.634 4.550 0.460 0.000 0.290 313 Y C 1.279 177.072 175.900 -0.179 0.000 1.145 313 Y CA 1.691 59.744 58.100 -0.079 0.000 1.203 313 Y CB 0.093 38.506 38.460 -0.078 0.000 0.984 313 Y HN 0.150 nan 8.280 nan 0.000 0.533 314 E N -1.096 119.081 120.200 -0.037 0.000 2.437 314 E HA 0.290 4.915 4.350 0.459 0.000 0.195 314 E C 1.041 177.726 176.600 0.141 0.000 1.029 314 E CA 0.267 56.643 56.400 -0.040 0.000 0.948 314 E CB -0.025 29.758 29.700 0.139 0.000 1.082 314 E HN 0.351 nan 8.360 nan 0.000 0.456 315 G N 1.159 110.007 108.800 0.080 0.000 2.323 315 G HA2 -0.273 3.962 3.960 0.459 0.000 0.292 315 G HA3 -0.273 3.962 3.960 0.459 0.000 0.292 315 G C 0.545 175.523 174.900 0.131 0.000 1.040 315 G CA 0.254 45.424 45.100 0.118 0.000 0.942 315 G HN 0.581 nan 8.290 nan 0.000 0.506 316 A N -1.021 121.891 122.820 0.153 0.000 2.589 316 A HA 0.676 5.272 4.320 0.459 0.000 0.283 316 A C -0.133 177.596 177.584 0.242 0.000 1.187 316 A CA 0.266 52.403 52.037 0.166 0.000 0.957 316 A CB 0.712 19.804 19.000 0.154 0.000 1.175 316 A HN 1.425 nan 8.150 nan 0.000 0.532 317 Y N -1.106 119.235 120.300 0.067 0.000 2.519 317 Y HA 0.438 5.265 4.550 0.462 0.000 0.336 317 Y C -0.292 175.642 175.900 0.057 0.000 1.089 317 Y CA -0.595 57.542 58.100 0.062 0.000 1.025 317 Y CB 1.426 39.927 38.460 0.068 0.000 1.318 317 Y HN 0.290 nan 8.280 nan 0.000 0.452 318 D N 3.530 123.580 120.400 -0.585 0.000 2.870 318 D HA -0.274 4.641 4.640 0.459 0.000 0.228 318 D C 0.009 176.208 176.300 -0.169 0.000 1.147 318 D CA 1.720 55.430 54.000 -0.483 0.000 0.757 318 D CB -1.136 39.404 40.800 -0.433 0.000 1.091 318 D HN 0.811 nan 8.370 nan 0.000 0.429 319 N N -2.312 116.326 118.700 -0.104 0.000 2.693 319 N HA -0.255 4.761 4.740 0.459 0.000 0.249 319 N C 0.118 175.626 175.510 -0.003 0.000 1.119 319 N CA 1.077 54.105 53.050 -0.037 0.000 0.717 319 N CB -1.112 37.351 38.487 -0.040 0.000 1.071 319 N HN 0.613 nan 8.380 nan 0.000 0.555 320 A N 0.835 123.665 122.820 0.017 0.000 2.386 320 A HA 0.504 5.099 4.320 0.459 0.000 0.248 320 A C -1.581 176.029 177.584 0.044 0.000 1.082 320 A CA -0.651 51.411 52.037 0.041 0.000 0.789 320 A CB 0.435 19.479 19.000 0.073 0.000 1.025 320 A HN 0.109 nan 8.150 nan 0.000 0.490 321 P HA 0.237 nan 4.420 nan 0.000 0.280 321 P C -0.945 176.385 177.300 0.049 0.000 1.272 321 P CA -0.448 62.682 63.100 0.050 0.000 0.819 321 P CB 0.451 32.174 31.700 0.038 0.000 1.122 322 Y N 0.817 121.091 120.300 -0.043 0.000 2.620 322 Y HA 0.090 4.915 4.550 0.459 0.000 0.330 322 Y C 0.929 176.744 175.900 -0.142 0.000 1.186 322 Y CA 0.593 58.641 58.100 -0.086 0.000 1.467 322 Y CB 0.068 38.485 38.460 -0.072 0.000 1.262 322 Y HN 0.180 nan 8.280 nan 0.000 0.550 323 I N 3.639 123.680 120.570 -0.883 0.000 3.673 323 I HA 0.396 4.841 4.170 0.459 0.000 0.281 323 I C 1.002 176.363 176.117 -1.260 0.000 1.182 323 I CA 0.490 61.294 61.300 -0.826 0.000 1.391 323 I CB 0.557 38.167 38.000 -0.650 0.000 1.383 323 I HN 0.732 nan 8.210 nan 0.000 0.456 324 G N -0.364 107.295 108.800 -1.902 0.000 2.623 324 G HA2 0.495 4.730 3.960 0.459 0.000 0.290 324 G HA3 0.495 4.730 3.960 0.459 0.000 0.290 324 G C -1.486 173.004 174.900 -0.682 0.000 1.437 324 G CA -0.349 44.022 45.100 -1.215 0.000 0.798 324 G HN -0.133 nan 8.290 nan 0.000 0.488 325 S N -0.856 114.820 115.700 -0.039 0.000 2.554 325 S HA 0.319 5.065 4.470 0.459 0.000 0.278 325 S C 0.804 175.510 174.600 0.176 0.000 1.242 325 S CA -0.568 57.721 58.200 0.148 0.000 1.051 325 S CB 1.438 64.751 63.200 0.188 0.000 0.986 325 S HN 0.665 nan 8.310 nan 0.000 0.502 326 c N 1.882 120.580 118.600 0.163 0.000 2.492 326 c HA -0.004 4.841 4.570 0.459 0.000 0.279 326 c C 2.943 177.076 174.090 0.071 0.000 1.335 326 c CA 0.025 56.426 56.329 0.120 0.000 1.734 326 c CB -0.852 41.725 42.510 0.111 0.000 2.027 326 c HN 0.956 nan 8.230 nan 0.000 0.496 327 Q N 1.532 121.376 119.800 0.074 0.000 2.077 327 Q HA -0.199 4.416 4.340 0.459 0.000 0.206 327 Q C -0.775 175.263 176.000 0.063 0.000 0.989 327 Q CA 2.267 58.107 55.803 0.061 0.000 0.853 327 Q CB -1.247 27.524 28.738 0.055 0.000 0.907 327 Q HN 0.409 nan 8.270 nan 0.000 0.418 328 P HA -0.004 nan 4.420 nan 0.000 0.237 328 P C 0.590 177.935 177.300 0.075 0.000 1.178 328 P CA 0.858 63.994 63.100 0.060 0.000 0.766 328 P CB -0.116 31.606 31.700 0.037 0.000 0.876 329 L N -2.042 119.200 121.223 0.033 0.000 2.640 329 L HA 0.165 4.780 4.340 0.459 0.000 0.230 329 L C 1.835 178.889 176.870 0.306 0.000 1.123 329 L CA -0.016 54.836 54.840 0.020 0.000 0.900 329 L CB -0.307 41.567 42.059 -0.308 0.000 1.146 329 L HN -0.056 nan 8.230 nan 0.000 0.484 330 L N -0.770 120.577 121.223 0.206 0.000 2.109 330 L HA -0.010 4.605 4.340 0.459 0.000 0.207 330 L C 0.735 177.712 176.870 0.179 0.000 1.086 330 L CA 1.081 56.027 54.840 0.177 0.000 0.760 330 L CB -0.036 42.079 42.059 0.093 0.000 0.910 330 L HN 0.242 nan 8.230 nan 0.000 0.437 331 D N -0.428 120.064 120.400 0.154 0.000 2.391 331 D HA 0.139 5.054 4.640 0.459 0.000 0.245 331 D C 0.612 176.821 176.300 -0.151 0.000 1.069 331 D CA -0.275 53.732 54.000 0.011 0.000 0.831 331 D CB 2.646 43.451 40.800 0.008 0.000 1.204 331 D HN -0.008 nan 8.370 nan 0.000 0.503 332 I N 3.009 123.284 120.570 -0.490 0.000 2.394 332 I HA -0.256 4.189 4.170 0.459 0.000 0.251 332 I C 2.012 177.843 176.117 -0.477 0.000 1.136 332 I CA 1.164 61.819 61.300 -1.074 0.000 1.425 332 I CB 0.216 37.603 38.000 -1.022 0.000 1.079 332 I HN 0.385 nan 8.210 nan 0.000 0.425 333 S N -0.037 115.530 115.700 -0.222 0.000 2.400 333 S HA -0.261 4.484 4.470 0.459 0.000 0.232 333 S C 1.777 176.374 174.600 -0.005 0.000 1.025 333 S CA 1.097 59.247 58.200 -0.084 0.000 0.993 333 S CB -0.511 62.661 63.200 -0.046 0.000 0.808 333 S HN 0.609 nan 8.310 nan 0.000 0.478 334 Q N -0.649 119.173 119.800 0.036 0.000 2.403 334 Q HA 0.091 4.706 4.340 0.459 0.000 0.203 334 Q C -0.569 175.578 176.000 0.245 0.000 0.932 334 Q CA -0.210 55.666 55.803 0.120 0.000 0.945 334 Q CB 0.065 28.871 28.738 0.113 0.000 1.045 334 Q HN 0.597 nan 8.270 nan 0.000 0.511 335 W N 2.547 123.855 121.300 0.013 0.000 2.193 335 W HA -0.002 4.931 4.660 0.455 0.000 0.338 335 W C 1.129 177.670 176.519 0.037 0.000 1.310 335 W CA -0.781 56.576 57.345 0.020 0.000 1.243 335 W CB 0.074 29.571 29.460 0.063 0.000 1.165 335 W HN -0.044 nan 8.180 nan 0.000 0.566 336 S N 1.383 117.213 115.700 0.217 0.000 2.589 336 S HA -0.015 4.730 4.470 0.459 0.000 0.265 336 S C 0.849 175.550 174.600 0.167 0.000 1.342 336 S CA -0.083 58.204 58.200 0.146 0.000 1.005 336 S CB 1.043 64.293 63.200 0.084 0.000 0.909 336 S HN 0.457 nan 8.310 nan 0.000 0.555 337 D N 0.740 121.210 120.400 0.117 0.000 2.149 337 D HA -0.115 4.800 4.640 0.459 0.000 0.198 337 D C 1.778 178.132 176.300 0.091 0.000 0.990 337 D CA 1.735 55.798 54.000 0.105 0.000 0.839 337 D CB -0.375 40.469 40.800 0.074 0.000 0.948 337 D HN 0.878 nan 8.370 nan 0.000 0.460 338 E N -0.390 119.851 120.200 0.068 0.000 2.058 338 E HA -0.261 4.364 4.350 0.459 0.000 0.194 338 E C 1.932 178.536 176.600 0.006 0.000 0.997 338 E CA 1.078 57.496 56.400 0.030 0.000 0.801 338 E CB -0.063 29.650 29.700 0.022 0.000 0.746 338 E HN 0.338 nan 8.360 nan 0.000 0.450 339 H N 0.309 119.336 119.070 -0.071 0.000 2.387 339 H HA -0.009 4.821 4.556 0.457 0.000 0.299 339 H C 1.905 177.189 175.328 -0.074 0.000 1.090 339 H CA 1.827 57.761 56.048 -0.190 0.000 1.332 339 H CB 0.255 29.765 29.762 -0.420 0.000 1.386 339 H HN 0.062 nan 8.280 nan 0.000 0.516 340 K N -0.963 119.552 120.400 0.191 0.000 2.026 340 K HA -0.111 4.484 4.320 0.459 0.000 0.208 340 K C 2.123 178.783 176.600 0.101 0.000 1.048 340 K CA 1.830 58.267 56.287 0.251 0.000 0.929 340 K CB -0.084 32.564 32.500 0.247 0.000 0.713 340 K HN 0.263 nan 8.250 nan 0.000 0.439 341 T N 1.397 115.983 114.554 0.053 0.000 2.746 341 T HA -0.126 4.500 4.350 0.459 0.000 0.267 341 T C 1.269 175.889 174.700 -0.133 0.000 1.039 341 T CA 1.565 63.677 62.100 0.021 0.000 1.142 341 T CB -0.312 68.579 68.868 0.039 0.000 0.866 341 T HN 0.168 nan 8.240 nan 0.000 0.444 342 D N 0.914 121.197 120.400 -0.195 0.000 2.104 342 D HA -0.075 4.840 4.640 0.459 0.000 0.194 342 D C 2.376 178.524 176.300 -0.254 0.000 0.994 342 D CA 1.273 55.102 54.000 -0.286 0.000 0.830 342 D CB -0.661 39.909 40.800 -0.383 0.000 0.959 342 D HN 0.306 nan 8.370 nan 0.000 0.452 343 T N 0.355 114.767 114.554 -0.236 0.000 2.674 343 T HA -0.193 4.432 4.350 0.459 0.000 0.265 343 T C 1.957 176.661 174.700 0.007 0.000 1.039 343 T CA 1.520 63.573 62.100 -0.078 0.000 1.150 343 T CB -0.131 68.772 68.868 0.060 0.000 0.864 343 T HN 0.024 nan 8.240 nan 0.000 0.427 344 R N 1.267 121.777 120.500 0.017 0.000 2.096 344 R HA -0.039 4.576 4.340 0.459 0.000 0.240 344 R C 2.498 178.791 176.300 -0.011 0.000 1.139 344 R CA 1.502 57.629 56.100 0.046 0.000 0.952 344 R CB -0.213 30.199 30.300 0.187 0.000 0.854 344 R HN 0.304 nan 8.270 nan 0.000 0.436 345 R N -1.218 119.170 120.500 -0.186 0.000 2.091 345 R HA -0.193 4.422 4.340 0.459 0.000 0.238 345 R C 2.187 178.416 176.300 -0.118 0.000 1.136 345 R CA 1.709 57.609 56.100 -0.332 0.000 0.959 345 R CB -0.711 29.238 30.300 -0.585 0.000 0.856 345 R HN 0.335 nan 8.270 nan 0.000 0.437 346 Y N 1.516 121.689 120.300 -0.212 0.000 2.220 346 Y HA -0.071 4.753 4.550 0.457 0.000 0.291 346 Y C 2.055 177.889 175.900 -0.110 0.000 1.129 346 Y CA 0.799 58.802 58.100 -0.161 0.000 1.161 346 Y CB -0.327 38.038 38.460 -0.159 0.000 0.997 346 Y HN -0.104 nan 8.280 nan 0.000 0.522 347 I N 0.069 120.576 120.570 -0.106 0.000 2.179 347 I HA -0.307 4.138 4.170 0.459 0.000 0.242 347 I C 2.272 178.195 176.117 -0.324 0.000 1.088 347 I CA 1.812 62.990 61.300 -0.203 0.000 1.357 347 I CB -0.369 37.448 38.000 -0.305 0.000 1.051 347 I HN 0.236 nan 8.210 nan 0.000 0.409 348 E N 0.791 120.850 120.200 -0.235 0.000 2.077 348 E HA -0.218 4.407 4.350 0.459 0.000 0.193 348 E C 2.337 178.800 176.600 -0.228 0.000 0.989 348 E CA 1.257 57.538 56.400 -0.199 0.000 0.800 348 E CB -0.198 29.471 29.700 -0.051 0.000 0.746 348 E HN 0.526 nan 8.360 nan 0.000 0.452 349 A N 1.363 124.047 122.820 -0.226 0.000 1.902 349 A HA -0.264 4.332 4.320 0.459 0.000 0.217 349 A C 2.076 179.422 177.584 -0.397 0.000 1.181 349 A CA 1.452 53.341 52.037 -0.247 0.000 0.623 349 A CB -0.459 18.427 19.000 -0.190 0.000 0.818 349 A HN 0.176 nan 8.150 nan 0.000 0.443 350 Q N -0.444 119.006 119.800 -0.582 0.000 2.050 350 Q HA -0.126 4.489 4.340 0.459 0.000 0.202 350 Q C 2.132 177.416 176.000 -1.194 0.000 0.980 350 Q CA 1.514 56.692 55.803 -1.041 0.000 0.840 350 Q CB -0.376 27.748 28.738 -1.024 0.000 0.898 350 Q HN 0.682 nan 8.270 nan 0.000 0.424 351 L N 0.831 121.551 121.223 -0.838 0.000 2.013 351 L HA -0.274 4.341 4.340 0.459 0.000 0.212 351 L C 1.962 178.671 176.870 -0.269 0.000 1.073 351 L CA 1.241 55.709 54.840 -0.620 0.000 0.753 351 L CB -0.535 41.252 42.059 -0.454 0.000 0.890 351 L HN 0.228 nan 8.230 nan 0.000 0.432 352 D N -0.018 120.260 120.400 -0.204 0.000 2.123 352 D HA -0.173 4.742 4.640 0.459 0.000 0.196 352 D C 2.215 178.486 176.300 -0.047 0.000 0.992 352 D CA 1.584 55.561 54.000 -0.038 0.000 0.833 352 D CB -0.136 40.672 40.800 0.012 0.000 0.954 352 D HN 0.347 nan 8.370 nan 0.000 0.455 353 A N 0.225 122.943 122.820 -0.170 0.000 1.933 353 A HA -0.150 4.445 4.320 0.459 0.000 0.218 353 A C 1.885 179.407 177.584 -0.104 0.000 1.175 353 A CA 1.037 52.937 52.037 -0.229 0.000 0.628 353 A CB -0.740 18.119 19.000 -0.236 0.000 0.814 353 A HN 0.133 nan 8.150 nan 0.000 0.444 354 F N 0.203 120.144 119.950 -0.015 0.000 2.293 354 F HA 0.052 4.857 4.527 0.462 0.000 0.297 354 F C 2.227 178.143 175.800 0.192 0.000 1.089 354 F CA 0.698 58.758 58.000 0.099 0.000 1.377 354 F CB -0.798 38.246 39.000 0.074 0.000 1.051 354 F HN 0.312 nan 8.300 nan 0.000 0.511 355 E N -1.137 119.280 120.200 0.361 0.000 2.418 355 E HA -0.212 4.413 4.350 0.459 0.000 0.197 355 E C 1.635 178.344 176.600 0.182 0.000 1.026 355 E CA 0.428 57.003 56.400 0.291 0.000 0.862 355 E CB -0.354 29.525 29.700 0.299 0.000 0.799 355 E HN 0.369 nan 8.360 nan 0.000 0.518 356 Y N 1.973 122.204 120.300 -0.116 0.000 2.403 356 Y HA -0.198 4.627 4.550 0.458 0.000 0.291 356 Y C 1.944 177.780 175.900 -0.106 0.000 1.143 356 Y CA 1.381 59.317 58.100 -0.272 0.000 1.257 356 Y CB -0.151 37.840 38.460 -0.781 0.000 0.984 356 Y HN 0.078 nan 8.280 nan 0.000 0.550 357 T N -4.948 109.636 114.554 0.049 0.000 1.744 357 T HA 0.356 4.981 4.350 0.459 0.000 0.186 357 T C 1.860 176.640 174.700 0.133 0.000 0.723 357 T CA 0.114 62.246 62.100 0.054 0.000 1.264 357 T CB -0.275 68.653 68.868 0.101 0.000 3.334 357 T HN -0.013 nan 8.240 nan 0.000 0.421 358 G N 0.078 108.992 108.800 0.191 0.000 2.650 358 G HA2 0.466 4.701 3.960 0.459 0.000 0.214 358 G HA3 0.466 4.701 3.960 0.459 0.000 0.214 358 G C 0.930 175.916 174.900 0.143 0.000 1.136 358 G CA 0.409 45.627 45.100 0.197 0.000 0.789 358 G HN 1.498 nan 8.290 nan 0.000 0.536 359 G N -0.952 107.952 108.800 0.173 0.000 2.396 359 G HA2 0.131 4.366 3.960 0.459 0.000 0.254 359 G HA3 0.131 4.366 3.960 0.459 0.000 0.254 359 G C -0.766 174.253 174.900 0.198 0.000 1.248 359 G CA -0.335 44.832 45.100 0.111 0.000 1.033 359 G HN 0.998 nan 8.290 nan 0.000 0.502 360 W N -1.465 119.906 121.300 0.118 0.000 3.296 360 W HA 0.644 5.576 4.660 0.454 0.000 0.314 360 W C -1.192 175.544 176.519 0.361 0.000 1.238 360 W CA -1.023 56.455 57.345 0.220 0.000 1.193 360 W CB 1.322 30.994 29.460 0.353 0.000 1.383 360 W HN 0.977 nan 8.180 nan 0.000 0.545 361 V N 3.112 123.535 119.914 0.849 0.000 2.445 361 V HA 0.188 4.583 4.120 0.459 0.000 0.283 361 V C -0.564 175.921 176.094 0.652 0.000 1.014 361 V CA -0.593 62.084 62.300 0.629 0.000 0.852 361 V CB 1.079 33.068 31.823 0.276 0.000 1.021 361 V HN 0.505 nan 8.190 nan 0.000 0.435 362 F N 4.846 125.065 119.950 0.448 0.000 2.538 362 F HA 0.270 5.074 4.527 0.461 0.000 0.371 362 F C 0.159 176.007 175.800 0.079 0.000 1.087 362 F CA 0.162 58.070 58.000 -0.153 0.000 1.250 362 F CB 0.554 39.549 39.000 -0.009 0.000 1.110 362 F HN 0.641 nan 8.300 nan 0.000 0.570 363 W N 8.709 129.728 121.300 -0.469 0.000 2.288 363 W HA 0.455 5.351 4.660 0.394 0.000 0.325 363 W C -1.071 175.446 176.519 -0.003 0.000 1.019 363 W CA -0.357 56.980 57.345 -0.014 0.000 1.403 363 W CB 1.007 30.617 29.460 0.250 0.000 1.226 363 W HN 0.557 nan 8.180 nan 0.000 0.391 364 S N 4.715 120.527 115.700 0.186 0.000 2.705 364 S HA 0.266 5.011 4.470 0.459 0.000 0.280 364 S C 0.470 175.206 174.600 0.228 0.000 1.174 364 S CA -0.720 57.398 58.200 -0.136 0.000 0.823 364 S CB 0.418 63.166 63.200 -0.753 0.000 1.162 364 S HN 0.627 nan 8.310 nan 0.000 0.487 365 W N 2.733 123.933 121.300 -0.168 0.000 2.338 365 W HA 0.022 4.952 4.660 0.449 0.000 0.304 365 W C 0.420 176.846 176.519 -0.155 0.000 1.212 365 W CA 1.648 58.867 57.345 -0.209 0.000 1.264 365 W CB -0.032 29.182 29.460 -0.409 0.000 1.142 365 W HN 0.701 nan 8.180 nan 0.000 0.512 366 K N -0.038 120.195 120.400 -0.277 0.000 2.556 366 K HA 0.462 5.057 4.320 0.459 0.000 0.274 366 K C -1.114 175.435 176.600 -0.086 0.000 0.966 366 K CA -0.469 55.578 56.287 -0.401 0.000 0.865 366 K CB 1.906 33.937 32.500 -0.783 0.000 1.444 366 K HN -0.090 nan 8.250 nan 0.000 0.433 367 T N -2.253 112.308 114.554 0.011 0.000 2.864 367 T HA 0.287 4.912 4.350 0.459 0.000 0.299 367 T C 0.493 175.314 174.700 0.201 0.000 1.166 367 T CA -0.830 61.412 62.100 0.238 0.000 1.007 367 T CB 1.926 70.934 68.868 0.233 0.000 1.219 367 T HN 0.680 nan 8.240 nan 0.000 0.506 368 E N 1.181 121.554 120.200 0.290 0.000 2.051 368 E HA -0.105 4.520 4.350 0.459 0.000 0.192 368 E C 0.523 177.178 176.600 0.091 0.000 0.991 368 E CA 1.507 58.022 56.400 0.191 0.000 0.799 368 E CB 0.010 29.813 29.700 0.173 0.000 0.748 368 E HN 0.759 nan 8.360 nan 0.000 0.449 369 N N -1.579 117.181 118.700 0.099 0.000 2.657 369 N HA 0.114 5.129 4.740 0.459 0.000 0.234 369 N C -1.417 174.165 175.510 0.119 0.000 1.433 369 N CA -0.031 53.062 53.050 0.071 0.000 1.078 369 N CB 0.171 38.677 38.487 0.032 0.000 1.508 369 N HN 0.004 nan 8.380 nan 0.000 0.547 370 A N 1.587 124.525 122.820 0.197 0.000 2.508 370 A HA 0.572 5.168 4.320 0.459 0.000 0.336 370 A C -1.502 176.291 177.584 0.348 0.000 1.360 370 A CA -1.282 50.949 52.037 0.323 0.000 0.841 370 A CB 1.095 20.369 19.000 0.456 0.000 1.136 370 A HN 0.156 nan 8.150 nan 0.000 0.489 371 P HA -0.171 nan 4.420 nan 0.000 0.221 371 P C 0.756 178.192 177.300 0.226 0.000 1.150 371 P CA 1.151 64.328 63.100 0.127 0.000 0.800 371 P CB 0.349 31.993 31.700 -0.092 0.000 0.787 372 E N -1.249 119.153 120.200 0.338 0.000 2.333 372 E HA -0.146 4.479 4.350 0.459 0.000 0.198 372 E C 0.794 177.382 176.600 -0.019 0.000 1.007 372 E CA 0.914 57.412 56.400 0.163 0.000 0.845 372 E CB -0.376 29.305 29.700 -0.032 0.000 0.766 372 E HN 0.455 nan 8.360 nan 0.000 0.507 373 W N -0.033 121.488 121.300 0.369 0.000 2.991 373 W HA 0.255 5.203 4.660 0.481 0.000 0.391 373 W C 0.250 177.021 176.519 0.419 0.000 1.054 373 W CA -0.378 57.214 57.345 0.413 0.000 1.856 373 W CB 0.913 30.663 29.460 0.484 0.000 1.132 373 W HN -0.238 nan 8.180 nan 0.000 0.601 374 S N 0.639 116.617 115.700 0.464 0.000 2.640 374 S HA 0.189 4.934 4.470 0.459 0.000 0.320 374 S C 0.419 175.021 174.600 0.004 0.000 1.097 374 S CA -0.727 57.597 58.200 0.208 0.000 1.092 374 S CB 0.196 63.413 63.200 0.028 0.000 0.988 374 S HN 0.211 nan 8.310 nan 0.000 0.470 375 F N 4.685 124.477 119.950 -0.263 0.000 2.091 375 F HA -0.186 4.615 4.527 0.457 0.000 0.299 375 F C 2.289 177.745 175.800 -0.574 0.000 1.103 375 F CA 1.985 59.592 58.000 -0.655 0.000 1.228 375 F CB 0.003 38.682 39.000 -0.535 0.000 0.984 375 F HN 0.715 nan 8.300 nan 0.000 0.477 376 Q N -0.684 118.845 119.800 -0.451 0.000 2.050 376 Q HA -0.186 4.429 4.340 0.459 0.000 0.202 376 Q C 2.123 177.929 176.000 -0.323 0.000 0.980 376 Q CA 2.281 57.767 55.803 -0.528 0.000 0.840 376 Q CB -0.614 27.628 28.738 -0.826 0.000 0.898 376 Q HN 0.383 nan 8.270 nan 0.000 0.424 377 T N 1.725 116.113 114.554 -0.276 0.000 2.746 377 T HA -0.113 4.513 4.350 0.459 0.000 0.267 377 T C 1.952 176.576 174.700 -0.127 0.000 1.039 377 T CA 0.986 62.984 62.100 -0.170 0.000 1.142 377 T CB -0.225 68.560 68.868 -0.139 0.000 0.866 377 T HN 0.146 nan 8.240 nan 0.000 0.444 378 L N 0.626 121.741 121.223 -0.179 0.000 2.056 378 L HA -0.087 4.528 4.340 0.459 0.000 0.207 378 L C 2.955 179.732 176.870 -0.155 0.000 1.078 378 L CA 1.113 55.864 54.840 -0.148 0.000 0.749 378 L CB -1.137 40.855 42.059 -0.113 0.000 0.901 378 L HN 0.241 nan 8.230 nan 0.000 0.433 379 T N -1.164 113.217 114.554 -0.288 0.000 2.674 379 T HA -0.272 4.353 4.350 0.459 0.000 0.265 379 T C 1.753 176.406 174.700 -0.077 0.000 1.039 379 T CA 1.663 63.631 62.100 -0.221 0.000 1.150 379 T CB -0.419 68.266 68.868 -0.306 0.000 0.864 379 T HN 0.318 nan 8.240 nan 0.000 0.427 380 Y N 2.356 122.551 120.300 -0.175 0.000 2.274 380 Y HA -0.066 4.760 4.550 0.459 0.000 0.290 380 Y C 1.943 177.775 175.900 -0.112 0.000 1.145 380 Y CA 1.104 59.124 58.100 -0.133 0.000 1.203 380 Y CB -0.359 38.011 38.460 -0.150 0.000 0.984 380 Y HN 0.166 nan 8.280 nan 0.000 0.533 381 N N -0.140 118.505 118.700 -0.092 0.000 2.383 381 N HA 0.055 5.070 4.740 0.459 0.000 0.192 381 N C 1.189 176.626 175.510 -0.122 0.000 1.141 381 N CA 0.937 53.900 53.050 -0.145 0.000 0.851 381 N CB 0.123 38.546 38.487 -0.107 0.000 0.976 381 N HN 0.559 nan 8.380 nan 0.000 0.465 382 G N 0.967 109.701 108.800 -0.110 0.000 2.148 382 G HA2 -0.253 3.982 3.960 0.459 0.000 0.254 382 G HA3 -0.253 3.982 3.960 0.459 0.000 0.254 382 G C 0.798 175.684 174.900 -0.023 0.000 0.981 382 G CA 0.186 45.244 45.100 -0.068 0.000 0.670 382 G HN 0.349 nan 8.290 nan 0.000 0.528 383 L N -1.688 119.526 121.223 -0.015 0.000 2.408 383 L HA 0.430 5.045 4.340 0.459 0.000 0.215 383 L C 1.243 178.104 176.870 -0.014 0.000 1.081 383 L CA 0.049 54.899 54.840 0.017 0.000 0.840 383 L CB 0.183 42.277 42.059 0.057 0.000 1.002 383 L HN 0.253 nan 8.230 nan 0.000 0.468 384 F N 2.139 121.976 119.950 -0.188 0.000 2.410 384 F HA 0.379 5.181 4.527 0.458 0.000 0.349 384 F C -1.976 173.711 175.800 -0.189 0.000 1.117 384 F CA -2.476 55.361 58.000 -0.271 0.000 1.104 384 F CB 1.058 39.690 39.000 -0.614 0.000 1.122 384 F HN -0.275 nan 8.300 nan 0.000 0.483 385 P HA -0.027 nan 4.420 nan 0.000 0.265 385 P C -1.597 175.842 177.300 0.230 0.000 1.187 385 P CA 0.288 63.459 63.100 0.118 0.000 0.766 385 P CB 0.628 32.366 31.700 0.064 0.000 0.820 386 Q N 3.911 123.793 119.800 0.137 0.000 2.309 386 Q HA 0.406 5.021 4.340 0.459 0.000 0.254 386 Q C -2.773 173.284 176.000 0.095 0.000 0.938 386 Q CA -2.123 53.762 55.803 0.137 0.000 0.789 386 Q CB 0.736 29.532 28.738 0.097 0.000 1.313 386 Q HN 0.160 nan 8.270 nan 0.000 0.438 387 P HA -0.050 nan 4.420 nan 0.000 0.269 387 P C 0.704 178.128 177.300 0.207 0.000 1.211 387 P CA -0.082 63.109 63.100 0.151 0.000 0.781 387 P CB 0.548 32.321 31.700 0.121 0.000 0.877 388 V N -1.328 118.763 119.914 0.295 0.000 3.241 388 V HA -0.132 4.263 4.120 0.459 0.000 0.269 388 V C 1.416 177.689 176.094 0.297 0.000 1.151 388 V CA 1.988 64.532 62.300 0.406 0.000 1.158 388 V CB -2.027 30.196 31.823 0.667 0.000 0.764 388 V HN 0.694 nan 8.190 nan 0.000 0.508 389 T N -3.459 111.225 114.554 0.216 0.000 3.081 389 T HA 0.097 4.722 4.350 0.459 0.000 0.255 389 T C 0.469 175.227 174.700 0.096 0.000 1.113 389 T CA 0.042 62.235 62.100 0.156 0.000 1.082 389 T CB -0.429 68.520 68.868 0.136 0.000 0.939 389 T HN 0.446 nan 8.240 nan 0.000 0.506 390 D N 2.298 122.750 120.400 0.087 0.000 2.443 390 D HA 0.292 5.207 4.640 0.459 0.000 0.239 390 D C 0.132 176.444 176.300 0.019 0.000 1.136 390 D CA 0.299 54.325 54.000 0.044 0.000 0.879 390 D CB 0.500 41.323 40.800 0.038 0.000 1.195 390 D HN 0.062 nan 8.370 nan 0.000 0.443 391 R N 2.165 122.660 120.500 -0.008 0.000 2.514 391 R HA 0.180 4.795 4.340 0.459 0.000 0.296 391 R C 0.355 176.600 176.300 -0.091 0.000 1.012 391 R CA -0.430 55.655 56.100 -0.025 0.000 0.897 391 R CB 1.283 31.578 30.300 -0.009 0.000 1.184 391 R HN 0.485 nan 8.270 nan 0.000 0.440 392 Q N 0.925 120.635 119.800 -0.149 0.000 2.302 392 Q HA 0.177 4.793 4.340 0.459 0.000 0.202 392 Q C -0.286 175.300 176.000 -0.690 0.000 0.936 392 Q CA 1.113 56.658 55.803 -0.431 0.000 0.886 392 Q CB 0.365 28.781 28.738 -0.536 0.000 0.986 392 Q HN 0.364 nan 8.270 nan 0.000 0.487 393 F N 1.214 121.136 119.950 -0.048 0.000 2.542 393 F HA 0.320 5.122 4.527 0.458 0.000 0.323 393 F C -2.172 173.593 175.800 -0.059 0.000 1.411 393 F CA -2.571 55.398 58.000 -0.052 0.000 1.124 393 F CB 0.686 39.652 39.000 -0.057 0.000 1.331 393 F HN -0.145 nan 8.300 nan 0.000 0.560 394 P HA -0.114 nan 4.420 nan 0.000 0.264 394 P C 0.315 177.619 177.300 0.007 0.000 1.183 394 P CA 0.498 63.605 63.100 0.012 0.000 0.763 394 P CB 0.621 32.315 31.700 -0.011 0.000 0.807 395 N N 1.469 120.156 118.700 -0.021 0.000 2.738 395 N HA -0.170 4.845 4.740 0.459 0.000 0.249 395 N C 0.759 176.222 175.510 -0.078 0.000 1.047 395 N CA 0.719 53.734 53.050 -0.058 0.000 0.707 395 N CB -1.222 37.239 38.487 -0.044 0.000 0.937 395 N HN 0.514 nan 8.380 nan 0.000 0.545 396 Q N -1.485 118.262 119.800 -0.088 0.000 2.297 396 Q HA 0.028 4.643 4.340 0.459 0.000 0.204 396 Q C 1.519 177.405 176.000 -0.189 0.000 0.962 396 Q CA 1.608 57.346 55.803 -0.109 0.000 0.879 396 Q CB 0.209 28.887 28.738 -0.100 0.000 0.947 396 Q HN 0.668 nan 8.270 nan 0.000 0.462 397 c N -1.357 117.047 118.600 -0.327 0.000 2.820 397 c HA 0.297 5.143 4.570 0.459 0.000 0.323 397 c C 1.435 175.191 174.090 -0.556 0.000 1.279 397 c CA 0.157 56.138 56.329 -0.580 0.000 1.790 397 c CB -0.236 41.553 42.510 -1.201 0.000 2.328 397 c HN 0.683 nan 8.230 nan 0.000 0.579 398 G N 1.531 110.083 108.800 -0.413 0.000 2.295 398 G HA2 -0.251 3.984 3.960 0.459 0.000 0.287 398 G HA3 -0.251 3.984 3.960 0.459 0.000 0.287 398 G C -0.246 174.589 174.900 -0.109 0.000 1.055 398 G CA -0.294 44.700 45.100 -0.177 0.000 0.922 398 G HN 0.363 nan 8.290 nan 0.000 0.503 399 F N 0.262 120.071 119.950 -0.234 0.000 2.572 399 F HA 0.394 5.196 4.527 0.459 0.000 0.370 399 F C 1.487 177.280 175.800 -0.011 0.000 1.103 399 F CA -0.250 57.420 58.000 -0.550 0.000 1.286 399 F CB 0.406 38.635 39.000 -1.286 0.000 1.105 399 F HN 0.271 nan 8.300 nan 0.000 0.583 400 H N 0.000 119.260 119.070 0.316 0.000 2.539 400 H HA 0.000 4.831 4.556 0.459 0.000 0.296 400 H CA 0.000 56.257 56.048 0.348 0.000 1.023 400 H CB 0.000 30.027 29.762 0.441 0.000 1.292 400 H HN 0.000 nan 8.280 nan 0.000 0.496