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 3b3d_1_B DATA FIRST_RESID 4 DATA SEQUENCE HLQAKATLHN GVEMPWFGLG VFQVEEGSEL VNAVKTAIVH GYRSIDTAAI DATA SEQUENCE YGNEAGVGEG IREGIEEAGI SREDLFITSK VWNADLGYEE TLAAFETSLS DATA SEQUENCE KLGLDYLDLY LIHWPVEGKY KEAWRALETL YKEGRIKAIG VSNFQIHHLE DATA SEQUENCE DLMTAAEIKP MINQVEFHPR LTQKELIRYC QNQGIQMEAW SPLMQGQLLD DATA SEQUENCE HPVLADIAQT YNKSVAQIIL RWDLQHGIIT IPKSTKEHRI KENASVFDFE DATA SEQUENCE LTQDDMNRID ALNENLRVGP DPDNFDF 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 174.462 175.328 -1.443 0.000 0.993 4 H CA 0.000 55.596 56.048 -0.753 0.000 1.023 4 H CB 0.000 29.540 29.762 -0.370 0.000 1.292 5 L N 0.422 120.953 121.223 -1.154 0.000 2.263 5 L HA -0.144 4.197 4.340 0.002 0.000 0.216 5 L C 1.351 178.007 176.870 -0.357 0.000 1.111 5 L CA 1.750 56.151 54.840 -0.732 0.000 0.773 5 L CB -0.545 41.318 42.059 -0.327 0.000 0.906 5 L HN 0.700 nan 8.230 nan 0.000 0.439 6 Q N -0.786 118.842 119.800 -0.287 0.000 2.219 6 Q HA 0.382 4.723 4.340 0.002 0.000 0.209 6 Q C 0.729 176.532 176.000 -0.329 0.000 0.854 6 Q CA 0.407 56.143 55.803 -0.111 0.000 0.960 6 Q CB -0.158 28.662 28.738 0.136 0.000 1.116 6 Q HN 0.451 nan 8.270 nan 0.000 0.500 7 A N 1.868 124.191 122.820 -0.828 0.000 2.498 7 A HA 0.287 4.608 4.320 0.002 0.000 0.239 7 A C -0.202 177.363 177.584 -0.033 0.000 1.068 7 A CA 0.264 51.961 52.037 -0.568 0.000 0.766 7 A CB 0.290 18.995 19.000 -0.492 0.000 1.003 7 A HN 0.153 nan 8.150 nan 0.000 0.497 8 K N 0.666 121.069 120.400 0.004 0.000 2.371 8 K HA 0.629 4.950 4.320 0.002 0.000 0.251 8 K C -0.316 176.071 176.600 -0.355 0.000 0.934 8 K CA -0.386 55.782 56.287 -0.198 0.000 0.798 8 K CB 2.336 34.754 32.500 -0.137 0.000 1.204 8 K HN 0.855 nan 8.250 nan 0.000 0.427 9 A N 1.197 123.474 122.820 -0.905 0.000 2.293 9 A HA 0.480 4.802 4.320 0.002 0.000 0.302 9 A C -0.497 176.829 177.584 -0.429 0.000 1.119 9 A CA -0.360 51.141 52.037 -0.893 0.000 0.823 9 A CB 0.621 18.665 19.000 -1.592 0.000 1.097 9 A HN 0.595 nan 8.150 nan 0.000 0.491 10 T N 2.874 117.280 114.554 -0.247 0.000 2.743 10 T HA 0.470 4.821 4.350 0.002 0.000 0.292 10 T C 0.231 174.852 174.700 -0.132 0.000 0.972 10 T CA -0.090 61.927 62.100 -0.138 0.000 0.967 10 T CB 0.050 68.887 68.868 -0.051 0.000 0.926 10 T HN 0.438 nan 8.240 nan 0.000 0.459 11 L N 2.635 123.779 121.223 -0.132 0.000 2.479 11 L HA 0.267 4.608 4.340 0.002 0.000 0.248 11 L C 2.189 179.019 176.870 -0.067 0.000 1.205 11 L CA -0.713 54.050 54.840 -0.129 0.000 0.817 11 L CB 0.229 42.193 42.059 -0.159 0.000 1.162 11 L HN 0.822 nan 8.230 nan 0.000 0.486 12 H N 0.181 119.228 119.070 -0.038 0.000 2.489 12 H HA -0.122 4.435 4.556 0.002 0.000 0.293 12 H C 1.245 176.576 175.328 0.004 0.000 1.066 12 H CA 1.440 57.474 56.048 -0.022 0.000 1.305 12 H CB -0.504 29.240 29.762 -0.030 0.000 1.386 12 H HN 0.664 nan 8.280 nan 0.000 0.551 13 N N 0.028 118.677 118.700 -0.085 0.000 2.322 13 N HA 0.082 4.823 4.740 0.002 0.000 0.194 13 N C 1.356 176.891 175.510 0.043 0.000 1.126 13 N CA 0.551 53.621 53.050 0.034 0.000 0.845 13 N CB -0.044 38.455 38.487 0.020 0.000 0.976 13 N HN 0.641 nan 8.380 nan 0.000 0.475 14 G N -0.720 108.092 108.800 0.021 0.000 2.176 14 G HA2 -0.258 3.703 3.960 0.002 0.000 0.253 14 G HA3 -0.258 3.703 3.960 0.002 0.000 0.253 14 G C -0.291 174.619 174.900 0.017 0.000 0.979 14 G CA 0.236 45.348 45.100 0.020 0.000 0.641 14 G HN 0.306 nan 8.290 nan 0.000 0.530 15 V N 1.294 121.220 119.914 0.019 0.000 2.583 15 V HA 0.375 4.496 4.120 0.002 0.000 0.287 15 V C 0.632 176.736 176.094 0.017 0.000 1.051 15 V CA -0.131 62.202 62.300 0.056 0.000 1.010 15 V CB 1.521 33.414 31.823 0.118 0.000 0.988 15 V HN 0.384 nan 8.190 nan 0.000 0.478 16 E N 4.863 125.086 120.200 0.038 0.000 2.197 16 E HA 0.512 4.863 4.350 0.002 0.000 0.281 16 E C -0.478 176.055 176.600 -0.112 0.000 0.995 16 E CA -0.352 56.018 56.400 -0.051 0.000 0.808 16 E CB 1.842 31.533 29.700 -0.015 0.000 1.093 16 E HN 0.583 nan 8.360 nan 0.000 0.394 17 M N 4.050 123.410 119.600 -0.399 0.000 2.327 17 M HA 0.405 4.886 4.480 0.002 0.000 0.298 17 M C -2.772 173.135 176.300 -0.654 0.000 1.065 17 M CA -2.171 52.608 55.300 -0.868 0.000 0.916 17 M CB 2.228 34.177 32.600 -1.086 0.000 1.630 17 M HN 0.098 nan 8.290 nan 0.000 0.442 18 P HA 0.019 nan 4.420 nan 0.000 0.265 18 P C -0.526 176.649 177.300 -0.209 0.000 1.193 18 P CA 0.358 63.316 63.100 -0.238 0.000 0.765 18 P CB 0.285 31.949 31.700 -0.061 0.000 0.823 19 W N 2.279 123.540 121.300 -0.064 0.000 2.392 19 W HA -0.005 4.656 4.660 0.001 0.000 0.279 19 W C 0.711 177.284 176.519 0.091 0.000 1.225 19 W CA 0.453 57.797 57.345 -0.001 0.000 1.233 19 W CB -0.075 29.411 29.460 0.043 0.000 1.122 19 W HN 0.270 nan 8.180 nan 0.000 0.561 20 F N -0.283 119.782 119.950 0.191 0.000 2.529 20 F HA 0.650 5.178 4.527 0.002 0.000 0.320 20 F C 0.377 176.216 175.800 0.064 0.000 1.118 20 F CA -0.634 57.443 58.000 0.129 0.000 0.915 20 F CB 1.199 40.301 39.000 0.170 0.000 1.161 20 F HN -0.230 nan 8.300 nan 0.000 0.445 21 G N 4.469 113.231 108.800 -0.063 0.000 2.721 21 G HA2 0.404 4.365 3.960 0.002 0.000 0.296 21 G HA3 0.404 4.365 3.960 0.002 0.000 0.296 21 G C -2.360 172.734 174.900 0.323 0.000 1.383 21 G CA -0.863 44.383 45.100 0.243 0.000 0.788 21 G HN 0.669 nan 8.290 nan 0.000 0.500 22 L N 1.549 123.030 121.223 0.431 0.000 2.264 22 L HA 0.589 4.930 4.340 0.002 0.000 0.289 22 L C 0.795 177.737 176.870 0.118 0.000 1.044 22 L CA -0.479 54.492 54.840 0.218 0.000 0.807 22 L CB 0.571 42.627 42.059 -0.005 0.000 1.192 22 L HN 0.676 nan 8.230 nan 0.000 0.425 23 G N 4.359 113.205 108.800 0.077 0.000 2.390 23 G HA2 0.450 4.412 3.960 0.002 0.000 0.270 23 G HA3 0.450 4.412 3.960 0.002 0.000 0.270 23 G C -0.742 174.214 174.900 0.093 0.000 1.211 23 G CA -0.298 44.852 45.100 0.083 0.000 0.842 23 G HN 0.428 nan 8.290 nan 0.000 0.519 24 V N 3.616 123.623 119.914 0.154 0.000 2.378 24 V HA 0.386 4.507 4.120 0.002 0.000 0.288 24 V C -0.238 176.007 176.094 0.253 0.000 1.016 24 V CA -0.802 61.597 62.300 0.165 0.000 0.840 24 V CB 0.869 32.786 31.823 0.157 0.000 0.994 24 V HN 0.681 nan 8.190 nan 0.000 0.431 25 F N 3.060 122.950 119.950 -0.100 0.000 2.725 25 F HA 0.499 5.027 4.527 0.002 0.000 0.215 25 F C 0.742 176.266 175.800 -0.460 0.000 1.181 25 F CA -1.252 56.484 58.000 -0.439 0.000 0.982 25 F CB 0.728 39.553 39.000 -0.292 0.000 2.121 25 F HN 0.397 nan 8.300 nan 0.000 0.589 26 Q N 1.818 121.192 119.800 -0.710 0.000 2.456 26 Q HA 0.486 4.827 4.340 0.002 0.000 0.234 26 Q C -1.204 174.620 176.000 -0.294 0.000 1.061 26 Q CA -0.568 54.912 55.803 -0.537 0.000 0.896 26 Q CB 1.317 29.593 28.738 -0.771 0.000 1.233 26 Q HN 0.353 nan 8.270 nan 0.000 0.506 27 V N -0.784 119.048 119.914 -0.137 0.000 2.656 27 V HA 0.417 4.538 4.120 0.002 0.000 0.307 27 V C -0.114 175.946 176.094 -0.057 0.000 1.051 27 V CA -1.269 60.978 62.300 -0.088 0.000 0.893 27 V CB 1.881 33.673 31.823 -0.051 0.000 0.999 27 V HN 0.712 nan 8.190 nan 0.000 0.426 28 E N 2.376 122.543 120.200 -0.055 0.000 2.829 28 E HA -0.105 4.246 4.350 0.002 0.000 0.264 28 E C 0.124 176.712 176.600 -0.021 0.000 0.922 28 E CA 0.543 56.921 56.400 -0.036 0.000 0.960 28 E CB 0.421 30.100 29.700 -0.034 0.000 0.918 28 E HN 0.833 nan 8.360 nan 0.000 0.497 29 E N 1.585 121.777 120.200 -0.013 0.000 2.415 29 E HA 0.274 4.625 4.350 0.002 0.000 0.263 29 E C 0.145 176.739 176.600 -0.009 0.000 0.995 29 E CA 0.565 56.961 56.400 -0.006 0.000 0.915 29 E CB 0.985 30.683 29.700 -0.003 0.000 0.951 29 E HN 0.649 nan 8.360 nan 0.000 0.449 30 G N 0.703 109.498 108.800 -0.008 0.000 2.323 30 G HA2 -0.025 3.936 3.960 0.002 0.000 0.291 30 G HA3 -0.025 3.936 3.960 0.002 0.000 0.291 30 G C 0.358 175.253 174.900 -0.008 0.000 1.278 30 G CA -0.009 45.086 45.100 -0.009 0.000 0.860 30 G HN 0.433 nan 8.290 nan 0.000 0.504 31 S N -0.759 114.936 115.700 -0.007 0.000 2.406 31 S HA -0.040 4.431 4.470 0.002 0.000 0.228 31 S C 1.783 176.378 174.600 -0.008 0.000 1.020 31 S CA 1.798 59.995 58.200 -0.006 0.000 0.965 31 S CB -0.120 63.078 63.200 -0.004 0.000 0.798 31 S HN 0.773 nan 8.310 nan 0.000 0.488 32 E N 1.394 121.588 120.200 -0.010 0.000 2.051 32 E HA -0.140 4.211 4.350 0.002 0.000 0.192 32 E C 2.113 178.703 176.600 -0.017 0.000 0.991 32 E CA 1.150 57.542 56.400 -0.014 0.000 0.799 32 E CB -0.315 29.377 29.700 -0.014 0.000 0.748 32 E HN 0.544 nan 8.360 nan 0.000 0.449 33 L N 0.690 121.904 121.223 -0.014 0.000 1.971 33 L HA -0.214 4.127 4.340 0.002 0.000 0.215 33 L C 2.524 179.387 176.870 -0.011 0.000 1.072 33 L CA 1.683 56.517 54.840 -0.011 0.000 0.758 33 L CB -0.428 41.629 42.059 -0.003 0.000 0.889 33 L HN 0.187 nan 8.230 nan 0.000 0.433 34 V N 0.264 120.173 119.914 -0.008 0.000 2.287 34 V HA -0.328 3.793 4.120 0.002 0.000 0.248 34 V C 2.265 178.352 176.094 -0.012 0.000 1.053 34 V CA 2.256 64.551 62.300 -0.007 0.000 1.027 34 V CB -0.879 30.941 31.823 -0.005 0.000 0.646 34 V HN 0.582 nan 8.190 nan 0.000 0.447 35 N N 0.257 118.949 118.700 -0.013 0.000 2.166 35 N HA -0.145 4.596 4.740 0.002 0.000 0.186 35 N C 1.694 177.186 175.510 -0.029 0.000 1.019 35 N CA 1.588 54.629 53.050 -0.015 0.000 0.856 35 N CB -0.276 38.204 38.487 -0.011 0.000 0.993 35 N HN 0.436 nan 8.380 nan 0.000 0.426 36 A N -0.119 122.677 122.820 -0.040 0.000 1.858 36 A HA -0.064 4.257 4.320 0.002 0.000 0.216 36 A C 2.386 179.916 177.584 -0.090 0.000 1.190 36 A CA 1.666 53.662 52.037 -0.068 0.000 0.617 36 A CB -0.937 18.027 19.000 -0.061 0.000 0.827 36 A HN 0.171 nan 8.150 nan 0.000 0.443 37 V N 0.547 120.426 119.914 -0.060 0.000 2.343 37 V HA -0.251 3.870 4.120 0.002 0.000 0.247 37 V C 2.573 178.641 176.094 -0.044 0.000 1.051 37 V CA 2.320 64.587 62.300 -0.056 0.000 1.036 37 V CB -0.664 31.148 31.823 -0.018 0.000 0.654 37 V HN 0.651 nan 8.190 nan 0.000 0.451 38 K N -0.073 120.313 120.400 -0.023 0.000 2.002 38 K HA -0.193 4.128 4.320 0.002 0.000 0.209 38 K C 2.249 178.851 176.600 0.004 0.000 1.048 38 K CA 2.069 58.354 56.287 -0.003 0.000 0.930 38 K CB -0.438 32.063 32.500 0.002 0.000 0.714 38 K HN 0.467 nan 8.250 nan 0.000 0.438 39 T N 1.168 115.715 114.554 -0.012 0.000 2.624 39 T HA -0.216 4.135 4.350 0.002 0.000 0.268 39 T C 1.864 176.569 174.700 0.007 0.000 1.041 39 T CA 1.787 63.886 62.100 -0.003 0.000 1.159 39 T CB -0.406 68.441 68.868 -0.035 0.000 0.863 39 T HN 0.473 nan 8.240 nan 0.000 0.434 40 A N 0.920 123.672 122.820 -0.112 0.000 1.883 40 A HA -0.082 4.239 4.320 0.002 0.000 0.217 40 A C 2.291 179.928 177.584 0.087 0.000 1.186 40 A CA 1.599 53.489 52.037 -0.246 0.000 0.624 40 A CB -0.858 17.685 19.000 -0.762 0.000 0.822 40 A HN 0.553 nan 8.150 nan 0.000 0.444 41 I N -0.418 120.195 120.570 0.072 0.000 2.163 41 I HA -0.236 3.935 4.170 0.002 0.000 0.243 41 I C 2.350 178.552 176.117 0.142 0.000 1.085 41 I CA 1.266 62.646 61.300 0.133 0.000 1.347 41 I CB -0.409 37.641 38.000 0.084 0.000 1.044 41 I HN 0.162 nan 8.210 nan 0.000 0.408 42 V N 0.225 120.210 119.914 0.118 0.000 2.287 42 V HA -0.345 3.776 4.120 0.002 0.000 0.248 42 V C 2.506 178.700 176.094 0.166 0.000 1.053 42 V CA 2.345 64.715 62.300 0.117 0.000 1.027 42 V CB -0.952 30.928 31.823 0.095 0.000 0.646 42 V HN 0.469 nan 8.190 nan 0.000 0.447 43 H N 0.177 119.321 119.070 0.124 0.000 2.489 43 H HA 0.060 4.617 4.556 0.002 0.000 0.293 43 H C 1.665 177.100 175.328 0.178 0.000 1.066 43 H CA 1.418 57.563 56.048 0.161 0.000 1.305 43 H CB -0.007 29.887 29.762 0.219 0.000 1.386 43 H HN 0.504 nan 8.280 nan 0.000 0.551 44 G N -2.371 106.546 108.800 0.195 0.000 2.273 44 G HA2 -0.211 3.750 3.960 0.002 0.000 0.162 44 G HA3 -0.211 3.750 3.960 0.002 0.000 0.162 44 G C -0.319 174.713 174.900 0.221 0.000 1.006 44 G CA -0.152 45.015 45.100 0.112 0.000 0.704 44 G HN 0.357 nan 8.290 nan 0.000 0.487 45 Y N 1.054 121.444 120.300 0.150 0.000 2.610 45 Y HA 0.345 4.896 4.550 0.002 0.000 0.332 45 Y C 1.742 177.729 175.900 0.145 0.000 1.201 45 Y CA -0.066 58.148 58.100 0.189 0.000 1.465 45 Y CB 0.579 39.175 38.460 0.227 0.000 1.283 45 Y HN -0.039 nan 8.280 nan 0.000 0.563 46 R N 1.059 121.734 120.500 0.291 0.000 2.535 46 R HA 0.153 4.494 4.340 0.002 0.000 0.323 46 R C -0.439 176.005 176.300 0.240 0.000 0.979 46 R CA -0.079 56.151 56.100 0.217 0.000 1.120 46 R CB 0.946 31.337 30.300 0.152 0.000 1.306 46 R HN 0.404 nan 8.270 nan 0.000 0.540 47 S N 1.065 116.935 115.700 0.283 0.000 2.594 47 S HA 0.635 5.106 4.470 0.002 0.000 0.296 47 S C -0.955 173.804 174.600 0.266 0.000 1.124 47 S CA -0.608 57.755 58.200 0.271 0.000 1.011 47 S CB 0.772 64.079 63.200 0.177 0.000 1.016 47 S HN 0.007 nan 8.310 nan 0.000 0.485 48 I N 4.188 124.890 120.570 0.221 0.000 2.465 48 I HA 0.477 4.648 4.170 0.002 0.000 0.291 48 I C -0.501 175.709 176.117 0.155 0.000 1.014 48 I CA -0.601 60.797 61.300 0.163 0.000 1.093 48 I CB 1.831 39.896 38.000 0.108 0.000 1.267 48 I HN 0.705 nan 8.210 nan 0.000 0.431 49 D N 4.317 124.802 120.400 0.142 0.000 2.481 49 D HA 0.416 5.058 4.640 0.002 0.000 0.246 49 D C -0.891 175.504 176.300 0.159 0.000 1.109 49 D CA 0.119 54.203 54.000 0.141 0.000 0.845 49 D CB 2.371 43.250 40.800 0.131 0.000 1.160 49 D HN 0.601 nan 8.370 nan 0.000 0.534 50 T N 1.185 115.825 114.554 0.143 0.000 2.693 50 T HA 0.829 5.180 4.350 0.002 0.000 0.278 50 T C -1.758 172.986 174.700 0.074 0.000 0.994 50 T CA -0.389 61.818 62.100 0.177 0.000 1.033 50 T CB 1.489 70.444 68.868 0.144 0.000 1.342 50 T HN 0.494 nan 8.240 nan 0.000 0.538 51 A N -0.038 122.780 122.820 -0.003 0.000 2.532 51 A HA 0.738 5.060 4.320 0.002 0.000 0.296 51 A C 0.839 178.329 177.584 -0.156 0.000 1.058 51 A CA 0.155 52.066 52.037 -0.211 0.000 0.729 51 A CB 0.606 19.214 19.000 -0.653 0.000 1.285 51 A HN 1.240 nan 8.150 nan 0.000 0.396 52 A N 1.631 124.438 122.820 -0.021 0.000 1.903 52 A HA -0.171 4.150 4.320 0.002 0.000 0.219 52 A C 1.859 179.391 177.584 -0.087 0.000 1.191 52 A CA 2.363 54.410 52.037 0.017 0.000 0.638 52 A CB -0.605 18.473 19.000 0.129 0.000 0.823 52 A HN 1.740 nan 8.150 nan 0.000 0.451 53 I N -1.375 119.061 120.570 -0.223 0.000 2.454 53 I HA -0.194 3.977 4.170 0.002 0.000 0.254 53 I C 1.785 177.742 176.117 -0.266 0.000 1.156 53 I CA 1.046 62.039 61.300 -0.511 0.000 1.433 53 I CB -0.564 36.735 38.000 -1.167 0.000 1.082 53 I HN 0.424 nan 8.210 nan 0.000 0.432 54 Y N 1.569 121.831 120.300 -0.063 0.000 2.574 54 Y HA 0.211 4.762 4.550 0.002 0.000 0.294 54 Y C 2.158 178.017 175.900 -0.069 0.000 1.142 54 Y CA 0.110 58.181 58.100 -0.047 0.000 1.314 54 Y CB -1.451 37.053 38.460 0.073 0.000 0.991 54 Y HN 0.315 nan 8.280 nan 0.000 0.555 55 G N 1.340 110.171 108.800 0.052 0.000 2.198 55 G HA2 -0.358 3.603 3.960 0.002 0.000 0.260 55 G HA3 -0.358 3.603 3.960 0.002 0.000 0.260 55 G C 0.271 175.190 174.900 0.033 0.000 1.025 55 G CA 0.628 45.736 45.100 0.014 0.000 0.769 55 G HN 0.582 nan 8.290 nan 0.000 0.507 56 N N -1.264 117.477 118.700 0.068 0.000 2.307 56 N HA 0.175 4.916 4.740 0.002 0.000 0.248 56 N C 0.806 176.348 175.510 0.055 0.000 1.322 56 N CA 0.353 53.437 53.050 0.057 0.000 0.861 56 N CB 0.160 38.683 38.487 0.061 0.000 1.303 56 N HN 0.372 nan 8.380 nan 0.000 0.498 57 E N 0.592 120.819 120.200 0.045 0.000 2.110 57 E HA -0.044 4.307 4.350 0.002 0.000 0.193 57 E C 1.750 178.355 176.600 0.008 0.000 0.988 57 E CA 1.432 57.850 56.400 0.030 0.000 0.804 57 E CB -0.011 29.700 29.700 0.017 0.000 0.745 57 E HN 0.560 nan 8.360 nan 0.000 0.458 58 A N 0.964 123.785 122.820 0.002 0.000 1.933 58 A HA -0.106 4.215 4.320 0.002 0.000 0.218 58 A C 2.374 179.956 177.584 -0.003 0.000 1.175 58 A CA 1.659 53.691 52.037 -0.007 0.000 0.628 58 A CB -0.994 18.001 19.000 -0.009 0.000 0.814 58 A HN 0.370 nan 8.150 nan 0.000 0.444 59 G N -0.507 108.296 108.800 0.005 0.000 2.402 59 G HA2 -0.089 3.872 3.960 0.002 0.000 0.216 59 G HA3 -0.089 3.872 3.960 0.002 0.000 0.216 59 G C 1.654 176.558 174.900 0.008 0.000 1.162 59 G CA 1.448 46.551 45.100 0.005 0.000 0.777 59 G HN 0.939 nan 8.290 nan 0.000 0.539 60 V N 1.112 121.036 119.914 0.018 0.000 2.427 60 V HA 0.060 4.181 4.120 0.002 0.000 0.248 60 V C 2.608 178.704 176.094 0.002 0.000 1.051 60 V CA 2.518 64.829 62.300 0.019 0.000 1.048 60 V CB -0.851 30.998 31.823 0.043 0.000 0.666 60 V HN 0.281 nan 8.190 nan 0.000 0.456 61 G N -0.466 108.330 108.800 -0.008 0.000 2.422 61 G HA2 -0.297 3.664 3.960 0.002 0.000 0.218 61 G HA3 -0.297 3.664 3.960 0.002 0.000 0.218 61 G C 1.436 176.325 174.900 -0.019 0.000 1.146 61 G CA 0.969 46.055 45.100 -0.024 0.000 0.769 61 G HN 0.601 nan 8.290 nan 0.000 0.547 62 E N 0.816 121.009 120.200 -0.013 0.000 2.085 62 E HA -0.022 4.329 4.350 0.002 0.000 0.194 62 E C 2.617 179.214 176.600 -0.006 0.000 0.994 62 E CA 1.531 57.925 56.400 -0.009 0.000 0.801 62 E CB -0.882 28.814 29.700 -0.007 0.000 0.743 62 E HN 0.243 nan 8.360 nan 0.000 0.453 63 G N 0.350 109.148 108.800 -0.004 0.000 2.402 63 G HA2 -0.210 3.751 3.960 0.002 0.000 0.216 63 G HA3 -0.210 3.751 3.960 0.002 0.000 0.216 63 G C 1.714 176.614 174.900 0.000 0.000 1.162 63 G CA 0.913 46.011 45.100 -0.003 0.000 0.777 63 G HN 0.314 nan 8.290 nan 0.000 0.539 64 I N 0.334 120.903 120.570 -0.002 0.000 2.142 64 I HA -0.164 4.008 4.170 0.002 0.000 0.240 64 I C 2.826 178.941 176.117 -0.004 0.000 1.078 64 I CA 1.451 62.750 61.300 -0.002 0.000 1.343 64 I CB -0.251 37.739 38.000 -0.017 0.000 1.046 64 I HN 0.138 nan 8.210 nan 0.000 0.405 65 R N 1.318 121.811 120.500 -0.011 0.000 2.096 65 R HA -0.230 4.111 4.340 0.002 0.000 0.240 65 R C 2.030 178.330 176.300 -0.000 0.000 1.139 65 R CA 2.080 58.175 56.100 -0.009 0.000 0.952 65 R CB -0.268 30.024 30.300 -0.013 0.000 0.854 65 R HN 0.426 nan 8.270 nan 0.000 0.436 66 E N -0.914 119.287 120.200 0.002 0.000 2.112 66 E HA -0.060 4.292 4.350 0.002 0.000 0.190 66 E C 1.946 178.553 176.600 0.013 0.000 0.979 66 E CA 0.877 57.281 56.400 0.006 0.000 0.814 66 E CB -0.083 29.620 29.700 0.005 0.000 0.762 66 E HN 0.638 nan 8.360 nan 0.000 0.460 67 G N 1.508 110.317 108.800 0.015 0.000 2.408 67 G HA2 -0.208 3.753 3.960 0.002 0.000 0.217 67 G HA3 -0.208 3.753 3.960 0.002 0.000 0.217 67 G C 1.613 176.533 174.900 0.032 0.000 1.150 67 G CA 0.299 45.415 45.100 0.026 0.000 0.776 67 G HN 0.089 nan 8.290 nan 0.000 0.542 68 I N 0.569 121.154 120.570 0.026 0.000 2.127 68 I HA -0.152 4.019 4.170 0.002 0.000 0.241 68 I C 2.784 178.915 176.117 0.024 0.000 1.075 68 I CA 1.133 62.448 61.300 0.026 0.000 1.334 68 I CB -0.101 37.909 38.000 0.017 0.000 1.040 68 I HN 0.105 nan 8.210 nan 0.000 0.405 69 E N 0.837 121.048 120.200 0.018 0.000 2.051 69 E HA -0.250 4.101 4.350 0.002 0.000 0.192 69 E C 1.958 178.570 176.600 0.021 0.000 0.991 69 E CA 1.652 58.062 56.400 0.017 0.000 0.799 69 E CB -0.482 29.225 29.700 0.012 0.000 0.748 69 E HN 0.668 nan 8.360 nan 0.000 0.449 70 E N 0.583 120.797 120.200 0.023 0.000 2.299 70 E HA 0.036 4.387 4.350 0.002 0.000 0.193 70 E C 1.793 178.412 176.600 0.032 0.000 0.998 70 E CA 0.806 57.222 56.400 0.026 0.000 0.851 70 E CB -0.029 29.686 29.700 0.026 0.000 0.795 70 E HN 0.084 nan 8.360 nan 0.000 0.492 71 A N 1.532 124.375 122.820 0.038 0.000 2.168 71 A HA 0.163 4.484 4.320 0.002 0.000 0.215 71 A C 1.834 179.438 177.584 0.033 0.000 1.152 71 A CA 0.918 52.980 52.037 0.042 0.000 0.716 71 A CB -0.856 18.176 19.000 0.054 0.000 0.794 71 A HN 0.526 nan 8.150 nan 0.000 0.465 72 G N -0.260 108.557 108.800 0.029 0.000 2.295 72 G HA2 -0.241 3.720 3.960 0.002 0.000 0.287 72 G HA3 -0.241 3.720 3.960 0.002 0.000 0.287 72 G C 0.146 175.062 174.900 0.026 0.000 1.055 72 G CA 0.733 45.848 45.100 0.024 0.000 0.922 72 G HN 1.326 nan 8.290 nan 0.000 0.503 73 I N -3.804 116.785 120.570 0.031 0.000 3.654 73 I HA 0.947 5.119 4.170 0.002 0.000 0.278 73 I C 0.385 176.523 176.117 0.034 0.000 1.193 73 I CA -1.313 60.008 61.300 0.036 0.000 1.087 73 I CB 1.674 39.702 38.000 0.046 0.000 1.372 73 I HN 0.023 nan 8.210 nan 0.000 0.507 74 S N -0.307 115.418 115.700 0.041 0.000 2.677 74 S HA 0.413 4.884 4.470 0.002 0.000 0.304 74 S C 0.457 175.085 174.600 0.047 0.000 1.108 74 S CA -0.654 57.571 58.200 0.041 0.000 0.944 74 S CB 1.830 65.056 63.200 0.044 0.000 1.127 74 S HN 0.678 nan 8.310 nan 0.000 0.511 75 R N 1.580 122.105 120.500 0.043 0.000 2.140 75 R HA -0.191 4.150 4.340 0.002 0.000 0.250 75 R C 1.314 177.659 176.300 0.074 0.000 1.150 75 R CA 2.178 58.298 56.100 0.034 0.000 0.966 75 R CB -0.849 29.477 30.300 0.042 0.000 0.869 75 R HN 0.754 nan 8.270 nan 0.000 0.445 76 E N -0.026 120.243 120.200 0.116 0.000 2.204 76 E HA -0.102 4.249 4.350 0.002 0.000 0.194 76 E C 1.324 177.998 176.600 0.123 0.000 0.989 76 E CA 1.316 57.806 56.400 0.151 0.000 0.824 76 E CB -0.059 29.706 29.700 0.109 0.000 0.756 76 E HN 0.429 nan 8.360 nan 0.000 0.477 77 D N -0.023 120.436 120.400 0.097 0.000 2.348 77 D HA -0.017 4.624 4.640 0.002 0.000 0.216 77 D C 0.232 176.604 176.300 0.121 0.000 0.970 77 D CA 0.578 54.636 54.000 0.098 0.000 0.889 77 D CB 0.263 41.110 40.800 0.077 0.000 0.912 77 D HN 0.178 nan 8.370 nan 0.000 0.524 78 L N 0.029 121.320 121.223 0.114 0.000 2.331 78 L HA 0.370 4.712 4.340 0.002 0.000 0.275 78 L C -0.556 176.408 176.870 0.156 0.000 1.022 78 L CA -0.909 54.008 54.840 0.128 0.000 0.812 78 L CB 1.800 43.902 42.059 0.071 0.000 1.257 78 L HN -0.203 nan 8.230 nan 0.000 0.435 79 F N 4.039 124.022 119.950 0.054 0.000 2.347 79 F HA 0.461 4.989 4.527 0.002 0.000 0.366 79 F C -0.370 175.452 175.800 0.035 0.000 1.107 79 F CA -0.748 57.281 58.000 0.048 0.000 1.058 79 F CB 0.739 39.765 39.000 0.043 0.000 1.236 79 F HN 0.119 nan 8.300 nan 0.000 0.456 80 I N 4.944 125.455 120.570 -0.098 0.000 2.336 80 I HA 0.314 4.485 4.170 0.002 0.000 0.292 80 I C 0.009 176.114 176.117 -0.020 0.000 0.991 80 I CA -0.428 60.851 61.300 -0.034 0.000 1.227 80 I CB 1.226 39.154 38.000 -0.121 0.000 1.366 80 I HN 0.435 nan 8.210 nan 0.000 0.466 81 T N 4.721 119.340 114.554 0.109 0.000 2.807 81 T HA 0.527 4.878 4.350 0.002 0.000 0.279 81 T C -0.035 174.740 174.700 0.125 0.000 0.993 81 T CA -0.391 61.794 62.100 0.142 0.000 0.970 81 T CB 2.081 71.065 68.868 0.193 0.000 0.950 81 T HN 0.642 nan 8.240 nan 0.000 0.441 82 S N 2.011 117.822 115.700 0.184 0.000 2.740 82 S HA 0.776 5.248 4.470 0.002 0.000 0.300 82 S C -1.523 173.154 174.600 0.128 0.000 1.147 82 S CA -0.844 57.463 58.200 0.179 0.000 0.871 82 S CB 1.180 64.512 63.200 0.220 0.000 1.173 82 S HN 0.605 nan 8.310 nan 0.000 0.510 83 K N 1.069 121.470 120.400 0.002 0.000 2.464 83 K HA 0.547 4.868 4.320 0.002 0.000 0.253 83 K C -1.553 174.987 176.600 -0.100 0.000 0.933 83 K CA -0.814 55.337 56.287 -0.228 0.000 0.801 83 K CB 2.020 34.308 32.500 -0.354 0.000 1.271 83 K HN 0.397 nan 8.250 nan 0.000 0.430 84 V N 2.159 121.921 119.914 -0.253 0.000 2.488 84 V HA 0.142 4.263 4.120 0.002 0.000 0.277 84 V C 0.159 176.416 176.094 0.271 0.000 1.046 84 V CA -0.816 61.513 62.300 0.048 0.000 0.986 84 V CB 0.229 32.050 31.823 -0.004 0.000 0.989 84 V HN 0.718 nan 8.190 nan 0.000 0.475 85 W N 4.560 125.944 121.300 0.141 0.000 2.150 85 W HA 0.082 4.743 4.660 0.002 0.000 0.341 85 W C 0.974 177.606 176.519 0.189 0.000 1.276 85 W CA -0.557 56.896 57.345 0.180 0.000 1.238 85 W CB 0.708 30.246 29.460 0.130 0.000 1.128 85 W HN 0.721 nan 8.180 nan 0.000 0.581 86 N N 3.036 121.142 118.700 -0.990 0.000 2.091 86 N HA -0.232 4.509 4.740 0.002 0.000 0.193 86 N C 1.808 177.102 175.510 -0.359 0.000 1.021 86 N CA 2.322 54.955 53.050 -0.695 0.000 0.862 86 N CB -0.876 37.070 38.487 -0.902 0.000 1.018 86 N HN 0.529 nan 8.380 nan 0.000 0.429 87 A N 0.488 123.105 122.820 -0.338 0.000 2.019 87 A HA -0.102 4.219 4.320 0.002 0.000 0.219 87 A C 1.147 178.783 177.584 0.087 0.000 1.164 87 A CA 1.376 53.427 52.037 0.022 0.000 0.644 87 A CB -0.085 19.059 19.000 0.239 0.000 0.805 87 A HN 0.148 nan 8.150 nan 0.000 0.449 88 D N -0.481 119.991 120.400 0.120 0.000 2.368 88 D HA 0.212 4.853 4.640 0.002 0.000 0.218 88 D C -0.128 176.240 176.300 0.115 0.000 1.112 88 D CA -0.034 54.050 54.000 0.139 0.000 0.834 88 D CB 0.120 41.037 40.800 0.195 0.000 0.953 88 D HN 0.350 nan 8.370 nan 0.000 0.505 89 L N 0.970 122.244 121.223 0.085 0.000 2.410 89 L HA 0.439 4.780 4.340 0.002 0.000 0.273 89 L C 1.056 177.986 176.870 0.098 0.000 1.144 89 L CA 0.222 55.121 54.840 0.100 0.000 0.863 89 L CB 0.862 42.978 42.059 0.096 0.000 1.140 89 L HN 0.036 nan 8.230 nan 0.000 0.463 90 G N 1.528 110.399 108.800 0.119 0.000 2.353 90 G HA2 -0.068 3.893 3.960 0.002 0.000 0.308 90 G HA3 -0.068 3.893 3.960 0.002 0.000 0.308 90 G C -0.691 174.297 174.900 0.148 0.000 1.418 90 G CA -0.619 44.560 45.100 0.131 0.000 0.966 90 G HN 0.375 nan 8.290 nan 0.000 0.638 91 Y N 0.418 120.755 120.300 0.062 0.000 2.014 91 Y HA -0.086 4.465 4.550 0.002 0.000 0.270 91 Y C 2.796 178.730 175.900 0.057 0.000 1.145 91 Y CA 3.054 61.186 58.100 0.054 0.000 1.106 91 Y CB 0.003 38.486 38.460 0.039 0.000 0.968 91 Y HN 0.642 nan 8.280 nan 0.000 0.484 92 E N -0.136 120.093 120.200 0.049 0.000 2.216 92 E HA -0.118 4.233 4.350 0.002 0.000 0.192 92 E C 2.027 178.621 176.600 -0.010 0.000 0.988 92 E CA 1.209 57.599 56.400 -0.016 0.000 0.834 92 E CB -0.154 29.603 29.700 0.096 0.000 0.772 92 E HN 0.676 nan 8.360 nan 0.000 0.479 93 E N -0.742 119.479 120.200 0.036 0.000 2.152 93 E HA -0.094 4.257 4.350 0.002 0.000 0.192 93 E C 1.685 178.328 176.600 0.072 0.000 0.983 93 E CA 1.162 57.599 56.400 0.061 0.000 0.818 93 E CB -0.488 29.259 29.700 0.079 0.000 0.758 93 E HN 0.102 nan 8.360 nan 0.000 0.467 94 T N 1.987 116.571 114.554 0.049 0.000 2.942 94 T HA 0.071 4.422 4.350 0.002 0.000 0.265 94 T C 2.060 176.817 174.700 0.096 0.000 1.062 94 T CA 0.450 62.609 62.100 0.098 0.000 1.139 94 T CB -0.121 68.800 68.868 0.089 0.000 0.883 94 T HN 0.070 nan 8.240 nan 0.000 0.468 95 L N 0.744 121.934 121.223 -0.054 0.000 2.083 95 L HA -0.068 4.273 4.340 0.002 0.000 0.209 95 L C 2.980 179.889 176.870 0.065 0.000 1.083 95 L CA 1.243 56.046 54.840 -0.061 0.000 0.752 95 L CB -0.597 41.343 42.059 -0.198 0.000 0.899 95 L HN 0.240 nan 8.230 nan 0.000 0.433 96 A N -0.122 122.730 122.820 0.053 0.000 1.929 96 A HA -0.034 4.287 4.320 0.002 0.000 0.216 96 A C 2.550 180.193 177.584 0.099 0.000 1.176 96 A CA 1.289 53.367 52.037 0.068 0.000 0.628 96 A CB -0.551 18.480 19.000 0.052 0.000 0.816 96 A HN 0.361 nan 8.150 nan 0.000 0.444 97 A N -0.786 122.123 122.820 0.148 0.000 1.908 97 A HA -0.117 4.204 4.320 0.002 0.000 0.218 97 A C 2.045 179.753 177.584 0.206 0.000 1.181 97 A CA 1.740 53.896 52.037 0.199 0.000 0.627 97 A CB -0.746 18.419 19.000 0.275 0.000 0.818 97 A HN 0.765 nan 8.150 nan 0.000 0.445 98 F N 0.864 120.834 119.950 0.033 0.000 2.113 98 F HA -0.118 4.410 4.527 0.002 0.000 0.297 98 F C 2.237 177.938 175.800 -0.164 0.000 1.103 98 F CA 1.957 59.831 58.000 -0.210 0.000 1.248 98 F CB -0.151 38.603 39.000 -0.409 0.000 0.999 98 F HN 0.213 nan 8.300 nan 0.000 0.475 99 E N -0.013 120.125 120.200 -0.104 0.000 2.070 99 E HA -0.261 4.090 4.350 0.002 0.000 0.197 99 E C 2.374 178.867 176.600 -0.178 0.000 1.004 99 E CA 2.085 58.381 56.400 -0.174 0.000 0.805 99 E CB -1.188 28.499 29.700 -0.022 0.000 0.744 99 E HN 0.554 nan 8.360 nan 0.000 0.451 100 T N -0.918 113.586 114.554 -0.083 0.000 2.951 100 T HA -0.032 4.319 4.350 0.002 0.000 0.268 100 T C 2.151 176.798 174.700 -0.089 0.000 1.073 100 T CA 1.518 63.583 62.100 -0.058 0.000 1.134 100 T CB -0.018 68.850 68.868 -0.001 0.000 0.884 100 T HN -0.061 nan 8.240 nan 0.000 0.479 101 S N 1.269 116.895 115.700 -0.122 0.000 2.345 101 S HA 0.103 4.574 4.470 0.002 0.000 0.220 101 S C 1.934 176.396 174.600 -0.231 0.000 1.031 101 S CA 1.348 59.468 58.200 -0.134 0.000 0.996 101 S CB -0.567 62.578 63.200 -0.092 0.000 0.882 101 S HN 0.475 nan 8.310 nan 0.000 0.445 102 L N 0.984 121.956 121.223 -0.420 0.000 2.013 102 L HA -0.173 4.168 4.340 0.002 0.000 0.212 102 L C 2.748 179.483 176.870 -0.225 0.000 1.073 102 L CA 1.462 56.067 54.840 -0.392 0.000 0.753 102 L CB -0.774 40.969 42.059 -0.527 0.000 0.890 102 L HN 0.341 nan 8.230 nan 0.000 0.432 103 S N -0.174 115.415 115.700 -0.186 0.000 2.359 103 S HA -0.228 4.243 4.470 0.002 0.000 0.224 103 S C 2.009 176.558 174.600 -0.086 0.000 1.035 103 S CA 1.613 59.744 58.200 -0.114 0.000 1.018 103 S CB -0.044 63.102 63.200 -0.089 0.000 0.876 103 S HN 0.318 nan 8.310 nan 0.000 0.448 104 K N 0.316 120.669 120.400 -0.079 0.000 2.063 104 K HA -0.021 4.300 4.320 0.002 0.000 0.208 104 K C 2.049 178.615 176.600 -0.057 0.000 1.048 104 K CA 1.510 57.765 56.287 -0.053 0.000 0.928 104 K CB -0.335 32.144 32.500 -0.036 0.000 0.713 104 K HN 0.373 nan 8.250 nan 0.000 0.442 105 L N -0.430 120.744 121.223 -0.082 0.000 2.376 105 L HA -0.002 4.339 4.340 0.002 0.000 0.219 105 L C 1.146 177.966 176.870 -0.083 0.000 1.133 105 L CA 0.669 55.460 54.840 -0.080 0.000 0.816 105 L CB -0.191 41.805 42.059 -0.106 0.000 0.933 105 L HN 0.508 nan 8.230 nan 0.000 0.449 106 G N 0.261 109.008 108.800 -0.089 0.000 2.160 106 G HA2 -0.253 3.708 3.960 0.002 0.000 0.244 106 G HA3 -0.253 3.708 3.960 0.002 0.000 0.244 106 G C -0.050 174.793 174.900 -0.095 0.000 1.022 106 G CA 0.073 45.126 45.100 -0.077 0.000 0.741 106 G HN 0.225 nan 8.290 nan 0.000 0.508 107 L N -0.632 120.511 121.223 -0.133 0.000 2.271 107 L HA 0.713 5.054 4.340 0.002 0.000 0.265 107 L C 0.674 177.457 176.870 -0.145 0.000 1.013 107 L CA -0.504 54.238 54.840 -0.164 0.000 0.820 107 L CB 1.486 43.399 42.059 -0.243 0.000 1.352 107 L HN 0.167 nan 8.230 nan 0.000 0.443 108 D N -1.382 118.958 120.400 -0.099 0.000 2.527 108 D HA 0.116 4.757 4.640 0.002 0.000 0.224 108 D C -0.625 175.746 176.300 0.118 0.000 1.217 108 D CA 0.025 54.018 54.000 -0.013 0.000 0.819 108 D CB 0.303 41.124 40.800 0.036 0.000 1.061 108 D HN 0.406 nan 8.370 nan 0.000 0.515 109 Y N -1.646 118.613 120.300 -0.069 0.000 2.641 109 Y HA 0.595 5.146 4.550 0.002 0.000 0.333 109 Y C -2.220 173.652 175.900 -0.047 0.000 1.174 109 Y CA -1.479 56.615 58.100 -0.010 0.000 1.057 109 Y CB 0.880 39.337 38.460 -0.004 0.000 1.322 109 Y HN -0.190 nan 8.280 nan 0.000 0.457 110 L N 2.163 123.433 121.223 0.078 0.000 2.342 110 L HA 0.462 4.803 4.340 0.002 0.000 0.271 110 L C -0.370 176.517 176.870 0.028 0.000 1.008 110 L CA -0.654 54.153 54.840 -0.054 0.000 0.818 110 L CB 2.030 44.132 42.059 0.070 0.000 1.296 110 L HN 0.841 nan 8.230 nan 0.000 0.427 111 D N 0.935 121.194 120.400 -0.235 0.000 2.213 111 D HA 0.106 4.747 4.640 0.002 0.000 0.205 111 D C -0.399 175.673 176.300 -0.380 0.000 0.961 111 D CA 0.865 54.569 54.000 -0.494 0.000 0.853 111 D CB 0.468 40.425 40.800 -1.404 0.000 0.967 111 D HN 0.067 nan 8.370 nan 0.000 0.496 112 L N -0.569 120.559 121.223 -0.159 0.000 2.472 112 L HA 0.451 4.793 4.340 0.002 0.000 0.260 112 L C -2.220 174.780 176.870 0.218 0.000 0.963 112 L CA -1.070 53.826 54.840 0.094 0.000 0.829 112 L CB 1.818 44.038 42.059 0.269 0.000 1.348 112 L HN -0.183 nan 8.230 nan 0.000 0.408 113 Y N 4.503 124.823 120.300 0.034 0.000 2.406 113 Y HA 0.751 5.302 4.550 0.002 0.000 0.340 113 Y C -1.527 174.387 175.900 0.024 0.000 0.975 113 Y CA -1.116 57.013 58.100 0.048 0.000 1.056 113 Y CB 1.650 40.147 38.460 0.061 0.000 1.210 113 Y HN 0.551 nan 8.280 nan 0.000 0.448 114 L N 6.403 127.485 121.223 -0.237 0.000 2.342 114 L HA 0.552 4.893 4.340 0.002 0.000 0.271 114 L C -0.445 176.237 176.870 -0.314 0.000 1.008 114 L CA -1.123 53.580 54.840 -0.228 0.000 0.818 114 L CB 2.200 44.145 42.059 -0.190 0.000 1.296 114 L HN 0.524 nan 8.230 nan 0.000 0.427 115 I N 1.761 122.242 120.570 -0.149 0.000 2.505 115 I HA -0.043 4.128 4.170 0.002 0.000 0.287 115 I C 1.358 177.467 176.117 -0.014 0.000 1.104 115 I CA 0.229 61.508 61.300 -0.035 0.000 1.387 115 I CB 0.520 38.570 38.000 0.083 0.000 1.404 115 I HN 0.703 nan 8.210 nan 0.000 0.528 116 H N 5.674 124.706 119.070 -0.064 0.000 2.353 116 H HA -0.090 4.467 4.556 0.002 0.000 0.300 116 H C -0.381 174.672 175.328 -0.459 0.000 1.090 116 H CA 1.286 57.240 56.048 -0.156 0.000 1.327 116 H CB 0.411 30.263 29.762 0.151 0.000 1.383 116 H HN 0.526 nan 8.280 nan 0.000 0.508 117 W N -0.810 120.534 121.300 0.074 0.000 3.127 117 W HA 0.278 4.939 4.660 0.001 0.000 0.330 117 W C -2.361 174.082 176.519 -0.127 0.000 1.187 117 W CA -2.500 54.739 57.345 -0.176 0.000 1.198 117 W CB 1.255 30.395 29.460 -0.534 0.000 1.408 117 W HN -0.117 nan 8.180 nan 0.000 0.529 118 P HA 0.059 nan 4.420 nan 0.000 0.230 118 P C -0.190 177.104 177.300 -0.010 0.000 1.791 118 P CA 0.240 62.766 63.100 -0.957 0.000 1.020 118 P CB -0.236 29.989 31.700 -2.459 0.000 1.977 119 V N 2.328 122.431 119.914 0.315 0.000 2.450 119 V HA -0.031 4.090 4.120 0.002 0.000 0.281 119 V C 1.286 177.484 176.094 0.173 0.000 1.019 119 V CA 0.040 62.468 62.300 0.212 0.000 1.062 119 V CB -0.441 31.449 31.823 0.113 0.000 0.979 119 V HN 0.386 nan 8.190 nan 0.000 0.477 120 E N 3.946 124.167 120.200 0.035 0.000 2.606 120 E HA 0.181 4.532 4.350 0.002 0.000 0.248 120 E C 1.294 177.822 176.600 -0.121 0.000 1.005 120 E CA 0.952 57.333 56.400 -0.031 0.000 0.946 120 E CB 0.208 29.881 29.700 -0.045 0.000 0.928 120 E HN 1.057 nan 8.360 nan 0.000 0.494 121 G N 3.889 112.549 108.800 -0.234 0.000 2.176 121 G HA2 -0.309 3.652 3.960 0.002 0.000 0.253 121 G HA3 -0.309 3.652 3.960 0.002 0.000 0.253 121 G C 0.867 175.672 174.900 -0.158 0.000 0.979 121 G CA 0.444 45.430 45.100 -0.189 0.000 0.641 121 G HN 0.547 nan 8.290 nan 0.000 0.530 122 K N -0.845 119.467 120.400 -0.146 0.000 2.436 122 K HA 0.224 4.546 4.320 0.002 0.000 0.198 122 K C 2.030 178.664 176.600 0.057 0.000 1.174 122 K CA 0.659 56.932 56.287 -0.024 0.000 0.951 122 K CB 0.275 32.790 32.500 0.024 0.000 1.040 122 K HN 0.601 nan 8.250 nan 0.000 0.536 123 Y N 0.574 120.947 120.300 0.121 0.000 2.457 123 Y HA 0.135 4.686 4.550 0.002 0.000 0.292 123 Y C 1.738 177.788 175.900 0.250 0.000 1.125 123 Y CA 0.353 58.577 58.100 0.208 0.000 1.254 123 Y CB -0.202 38.435 38.460 0.294 0.000 1.012 123 Y HN -0.205 nan 8.280 nan 0.000 0.555 124 K N 0.619 121.091 120.400 0.122 0.000 2.025 124 K HA -0.123 4.199 4.320 0.002 0.000 0.207 124 K C 1.975 178.728 176.600 0.255 0.000 1.049 124 K CA 1.534 57.941 56.287 0.201 0.000 0.933 124 K CB -0.080 32.430 32.500 0.017 0.000 0.714 124 K HN 0.325 nan 8.250 nan 0.000 0.438 125 E N 0.510 120.818 120.200 0.180 0.000 2.107 125 E HA -0.112 4.239 4.350 0.002 0.000 0.191 125 E C 2.046 178.818 176.600 0.287 0.000 0.982 125 E CA 0.824 57.357 56.400 0.223 0.000 0.809 125 E CB -0.056 29.749 29.700 0.175 0.000 0.756 125 E HN 0.271 nan 8.360 nan 0.000 0.459 126 A N 1.930 124.901 122.820 0.251 0.000 1.883 126 A HA -0.203 4.118 4.320 0.002 0.000 0.217 126 A C 2.030 179.759 177.584 0.243 0.000 1.186 126 A CA 1.378 53.550 52.037 0.225 0.000 0.624 126 A CB -1.233 17.906 19.000 0.232 0.000 0.822 126 A HN 0.529 nan 8.150 nan 0.000 0.444 127 W N 0.611 121.996 121.300 0.141 0.000 2.335 127 W HA -0.210 4.451 4.660 0.003 0.000 0.311 127 W C 2.392 178.981 176.519 0.117 0.000 1.213 127 W CA 1.972 59.378 57.345 0.101 0.000 1.274 127 W CB -0.310 29.218 29.460 0.113 0.000 1.148 127 W HN 0.403 nan 8.180 nan 0.000 0.498 128 R N 0.630 121.258 120.500 0.213 0.000 2.103 128 R HA -0.212 4.129 4.340 0.002 0.000 0.242 128 R C 2.453 178.866 176.300 0.187 0.000 1.142 128 R CA 2.243 58.445 56.100 0.170 0.000 0.960 128 R CB -0.669 29.775 30.300 0.240 0.000 0.858 128 R HN 0.157 nan 8.270 nan 0.000 0.439 129 A N 0.956 123.874 122.820 0.164 0.000 1.877 129 A HA -0.138 4.183 4.320 0.002 0.000 0.216 129 A C 2.169 179.639 177.584 -0.189 0.000 1.186 129 A CA 1.237 53.186 52.037 -0.146 0.000 0.620 129 A CB -0.572 18.243 19.000 -0.309 0.000 0.822 129 A HN 0.299 nan 8.150 nan 0.000 0.443 130 L N -0.552 120.539 121.223 -0.221 0.000 2.013 130 L HA -0.264 4.077 4.340 0.002 0.000 0.212 130 L C 2.579 179.216 176.870 -0.389 0.000 1.073 130 L CA 2.181 56.822 54.840 -0.332 0.000 0.753 130 L CB -1.266 40.490 42.059 -0.503 0.000 0.890 130 L HN 0.533 nan 8.230 nan 0.000 0.432 131 E N -0.481 119.423 120.200 -0.493 0.000 2.070 131 E HA -0.267 4.084 4.350 0.002 0.000 0.197 131 E C 2.127 178.686 176.600 -0.069 0.000 1.004 131 E CA 2.027 58.266 56.400 -0.268 0.000 0.805 131 E CB -0.245 29.321 29.700 -0.223 0.000 0.744 131 E HN 0.403 nan 8.360 nan 0.000 0.451 132 T N 0.654 115.179 114.554 -0.048 0.000 2.708 132 T HA -0.121 4.230 4.350 0.002 0.000 0.266 132 T C 1.901 176.545 174.700 -0.092 0.000 1.037 132 T CA 0.945 63.035 62.100 -0.016 0.000 1.146 132 T CB -0.173 68.744 68.868 0.081 0.000 0.865 132 T HN 0.053 nan 8.240 nan 0.000 0.435 133 L N -0.323 120.792 121.223 -0.180 0.000 2.131 133 L HA -0.026 4.315 4.340 0.002 0.000 0.210 133 L C 2.371 179.113 176.870 -0.213 0.000 1.092 133 L CA 1.598 56.264 54.840 -0.291 0.000 0.759 133 L CB -0.573 41.139 42.059 -0.579 0.000 0.903 133 L HN 0.402 nan 8.230 nan 0.000 0.435 134 Y N 0.625 120.766 120.300 -0.265 0.000 2.220 134 Y HA -0.207 4.345 4.550 0.002 0.000 0.291 134 Y C 2.615 178.432 175.900 -0.139 0.000 1.129 134 Y CA 1.446 59.426 58.100 -0.200 0.000 1.161 134 Y CB -0.051 38.285 38.460 -0.207 0.000 0.997 134 Y HN -0.098 nan 8.280 nan 0.000 0.522 135 K N 1.055 121.311 120.400 -0.240 0.000 2.148 135 K HA -0.166 4.155 4.320 0.002 0.000 0.204 135 K C 1.552 178.021 176.600 -0.219 0.000 1.050 135 K CA 1.623 57.753 56.287 -0.261 0.000 0.942 135 K CB -0.147 32.295 32.500 -0.097 0.000 0.724 135 K HN 0.575 nan 8.250 nan 0.000 0.446 136 E N -0.930 119.165 120.200 -0.174 0.000 2.418 136 E HA -0.042 4.309 4.350 0.002 0.000 0.197 136 E C 0.704 177.214 176.600 -0.151 0.000 1.026 136 E CA 0.487 56.806 56.400 -0.135 0.000 0.862 136 E CB 0.034 29.669 29.700 -0.108 0.000 0.799 136 E HN 0.531 nan 8.360 nan 0.000 0.518 137 G N 1.607 110.278 108.800 -0.215 0.000 2.136 137 G HA2 -0.316 3.645 3.960 0.002 0.000 0.242 137 G HA3 -0.316 3.645 3.960 0.002 0.000 0.242 137 G C 0.853 175.670 174.900 -0.138 0.000 0.989 137 G CA 0.346 45.319 45.100 -0.211 0.000 0.682 137 G HN 0.195 nan 8.290 nan 0.000 0.522 138 R N -0.525 119.914 120.500 -0.102 0.000 2.246 138 R HA 0.278 4.619 4.340 0.002 0.000 0.199 138 R C 0.940 177.295 176.300 0.091 0.000 0.984 138 R CA 0.852 56.962 56.100 0.017 0.000 1.015 138 R CB 0.359 30.669 30.300 0.017 0.000 0.930 138 R HN 0.568 nan 8.270 nan 0.000 0.475 139 I N 1.678 122.239 120.570 -0.015 0.000 2.466 139 I HA 0.159 4.330 4.170 0.002 0.000 0.289 139 I C 0.871 177.064 176.117 0.127 0.000 1.026 139 I CA -0.952 60.391 61.300 0.072 0.000 1.078 139 I CB 2.089 40.086 38.000 -0.005 0.000 1.249 139 I HN -0.246 nan 8.210 nan 0.000 0.429 140 K N 5.526 125.992 120.400 0.110 0.000 2.052 140 K HA -0.080 4.241 4.320 0.002 0.000 0.215 140 K C 0.278 177.028 176.600 0.250 0.000 1.053 140 K CA 2.182 58.534 56.287 0.109 0.000 0.934 140 K CB -0.156 32.360 32.500 0.026 0.000 0.717 140 K HN 0.815 nan 8.250 nan 0.000 0.450 141 A N -0.315 122.604 122.820 0.167 0.000 2.612 141 A HA 0.670 4.991 4.320 0.002 0.000 0.293 141 A C -1.241 176.309 177.584 -0.058 0.000 1.075 141 A CA -0.554 51.489 52.037 0.010 0.000 0.680 141 A CB 0.911 19.956 19.000 0.075 0.000 1.279 141 A HN 0.579 nan 8.150 nan 0.000 0.411 142 I N -1.470 118.983 120.570 -0.195 0.000 2.769 142 I HA 0.973 5.144 4.170 0.002 0.000 0.298 142 I C 0.064 176.232 176.117 0.086 0.000 1.128 142 I CA -0.560 60.665 61.300 -0.125 0.000 1.031 142 I CB 2.172 39.911 38.000 -0.435 0.000 1.235 142 I HN 1.179 nan 8.210 nan 0.000 0.423 143 G N 2.937 111.849 108.800 0.187 0.000 2.578 143 G HA2 0.649 4.610 3.960 0.002 0.000 0.302 143 G HA3 0.649 4.610 3.960 0.002 0.000 0.302 143 G C -2.001 172.884 174.900 -0.024 0.000 1.243 143 G CA -0.594 44.575 45.100 0.115 0.000 0.843 143 G HN 0.615 nan 8.290 nan 0.000 0.486 144 V N -0.418 119.345 119.914 -0.252 0.000 3.087 144 V HA 0.766 4.888 4.120 0.002 0.000 0.306 144 V C -0.790 175.106 176.094 -0.329 0.000 1.187 144 V CA -0.554 61.445 62.300 -0.501 0.000 0.999 144 V CB 2.412 33.561 31.823 -1.124 0.000 1.049 144 V HN 0.996 nan 8.190 nan 0.000 0.431 145 S N 2.583 118.122 115.700 -0.269 0.000 2.526 145 S HA 0.521 4.992 4.470 0.002 0.000 0.293 145 S C -0.048 174.406 174.600 -0.243 0.000 1.092 145 S CA -0.620 57.420 58.200 -0.266 0.000 0.980 145 S CB 1.433 64.407 63.200 -0.376 0.000 1.048 145 S HN 0.960 nan 8.310 nan 0.000 0.483 146 N N -0.269 118.250 118.700 -0.302 0.000 2.747 146 N HA -0.183 4.558 4.740 0.002 0.000 0.249 146 N C -1.173 174.262 175.510 -0.125 0.000 1.107 146 N CA 0.581 53.431 53.050 -0.333 0.000 0.707 146 N CB -1.528 36.417 38.487 -0.904 0.000 1.054 146 N HN 0.548 nan 8.380 nan 0.000 0.555 147 F N 1.117 120.901 119.950 -0.278 0.000 2.408 147 F HA 0.273 4.801 4.527 0.002 0.000 0.344 147 F C 1.275 177.029 175.800 -0.077 0.000 1.112 147 F CA -0.722 57.142 58.000 -0.226 0.000 1.096 147 F CB 0.826 39.638 39.000 -0.314 0.000 1.129 147 F HN -0.039 nan 8.300 nan 0.000 0.486 148 Q N 3.169 123.068 119.800 0.166 0.000 2.249 148 Q HA 0.256 4.597 4.340 0.002 0.000 0.226 148 Q C 1.504 177.321 176.000 -0.305 0.000 0.983 148 Q CA -0.404 55.314 55.803 -0.142 0.000 0.930 148 Q CB 1.424 29.952 28.738 -0.350 0.000 1.193 148 Q HN 0.747 nan 8.270 nan 0.000 0.508 149 I N 0.446 120.804 120.570 -0.354 0.000 2.113 149 I HA -0.396 3.775 4.170 0.002 0.000 0.242 149 I C 2.244 178.100 176.117 -0.435 0.000 1.064 149 I CA 2.141 63.097 61.300 -0.573 0.000 1.320 149 I CB -0.501 37.102 38.000 -0.662 0.000 1.028 149 I HN 0.743 nan 8.210 nan 0.000 0.406 150 H N -0.991 117.884 119.070 -0.324 0.000 2.421 150 H HA -0.155 4.403 4.556 0.002 0.000 0.298 150 H C 2.059 177.285 175.328 -0.170 0.000 1.087 150 H CA 1.778 57.676 56.048 -0.250 0.000 1.330 150 H CB -0.954 28.651 29.762 -0.262 0.000 1.388 150 H HN 0.464 nan 8.280 nan 0.000 0.526 151 H N 0.298 119.028 119.070 -0.566 0.000 2.321 151 H HA -0.020 4.537 4.556 0.002 0.000 0.300 151 H C 2.167 177.457 175.328 -0.063 0.000 1.087 151 H CA 1.356 57.187 56.048 -0.362 0.000 1.319 151 H CB 0.071 29.364 29.762 -0.782 0.000 1.379 151 H HN 0.232 nan 8.280 nan 0.000 0.501 152 L N 0.541 121.809 121.223 0.075 0.000 2.046 152 L HA -0.159 4.182 4.340 0.002 0.000 0.208 152 L C 2.331 179.241 176.870 0.067 0.000 1.077 152 L CA 1.038 55.919 54.840 0.068 0.000 0.747 152 L CB -0.196 41.902 42.059 0.064 0.000 0.896 152 L HN 0.380 nan 8.230 nan 0.000 0.432 153 E N -0.154 120.073 120.200 0.045 0.000 2.106 153 E HA -0.245 4.106 4.350 0.002 0.000 0.192 153 E C 1.626 178.281 176.600 0.091 0.000 0.984 153 E CA 1.484 57.933 56.400 0.082 0.000 0.806 153 E CB -0.098 29.634 29.700 0.053 0.000 0.750 153 E HN 0.506 nan 8.360 nan 0.000 0.458 154 D N 0.438 120.911 120.400 0.122 0.000 2.149 154 D HA -0.135 4.506 4.640 0.002 0.000 0.201 154 D C 1.999 178.413 176.300 0.190 0.000 0.972 154 D CA 0.350 54.448 54.000 0.163 0.000 0.835 154 D CB 0.042 40.977 40.800 0.225 0.000 0.966 154 D HN 0.018 nan 8.370 nan 0.000 0.476 155 L N 0.124 121.486 121.223 0.232 0.000 2.046 155 L HA -0.054 4.287 4.340 0.002 0.000 0.208 155 L C 1.902 178.796 176.870 0.040 0.000 1.077 155 L CA 1.583 56.522 54.840 0.164 0.000 0.747 155 L CB -0.662 41.411 42.059 0.023 0.000 0.896 155 L HN 0.133 nan 8.230 nan 0.000 0.432 156 M N -1.002 118.612 119.600 0.024 0.000 2.460 156 M HA -0.121 4.360 4.480 0.002 0.000 0.263 156 M C 2.058 178.389 176.300 0.051 0.000 1.071 156 M CA 1.194 56.507 55.300 0.022 0.000 1.096 156 M CB -1.577 31.038 32.600 0.025 0.000 1.408 156 M HN 0.282 nan 8.290 nan 0.000 0.463 157 T N 1.034 115.627 114.554 0.065 0.000 2.635 157 T HA -0.132 4.219 4.350 0.002 0.000 0.267 157 T C 1.611 176.350 174.700 0.065 0.000 1.040 157 T CA 2.026 64.163 62.100 0.061 0.000 1.156 157 T CB -0.065 68.840 68.868 0.062 0.000 0.863 157 T HN 0.535 nan 8.240 nan 0.000 0.430 158 A N 0.292 123.162 122.820 0.083 0.000 2.288 158 A HA 0.719 5.040 4.320 0.002 0.000 0.216 158 A C 1.187 178.850 177.584 0.132 0.000 1.199 158 A CA 0.282 52.374 52.037 0.093 0.000 0.891 158 A CB -0.165 18.886 19.000 0.086 0.000 0.923 158 A HN 0.507 nan 8.150 nan 0.000 0.500 159 A N 0.716 123.633 122.820 0.161 0.000 2.565 159 A HA 0.237 4.558 4.320 0.002 0.000 0.237 159 A C 1.022 178.726 177.584 0.200 0.000 1.053 159 A CA 0.775 52.964 52.037 0.253 0.000 0.755 159 A CB 0.067 19.191 19.000 0.205 0.000 0.980 159 A HN 0.626 nan 8.150 nan 0.000 0.506 160 E N 2.043 122.376 120.200 0.222 0.000 2.102 160 E HA 0.053 4.404 4.350 0.002 0.000 0.190 160 E C -0.084 176.621 176.600 0.174 0.000 0.971 160 E CA 0.513 57.006 56.400 0.155 0.000 0.821 160 E CB -0.020 29.752 29.700 0.120 0.000 0.777 160 E HN 0.692 nan 8.360 nan 0.000 0.460 161 I N 2.171 122.895 120.570 0.257 0.000 2.378 161 I HA 0.226 4.397 4.170 0.002 0.000 0.291 161 I C -0.249 176.101 176.117 0.387 0.000 0.992 161 I CA -0.896 60.562 61.300 0.263 0.000 1.154 161 I CB 1.864 39.961 38.000 0.162 0.000 1.315 161 I HN -0.079 nan 8.210 nan 0.000 0.448 162 K N 6.234 126.772 120.400 0.230 0.000 2.414 162 K HA 0.188 4.509 4.320 0.002 0.000 0.272 162 K C -2.329 174.456 176.600 0.309 0.000 0.993 162 K CA -1.344 55.028 56.287 0.142 0.000 0.964 162 K CB 0.019 32.478 32.500 -0.068 0.000 0.925 162 K HN 0.201 nan 8.250 nan 0.000 0.487 163 P HA -0.051 nan 4.420 nan 0.000 0.266 163 P C 0.032 177.402 177.300 0.117 0.000 1.193 163 P CA 0.541 63.637 63.100 -0.006 0.000 0.770 163 P CB 0.453 31.904 31.700 -0.415 0.000 0.836 164 M N 1.288 120.908 119.600 0.032 0.000 2.567 164 M HA 0.190 4.671 4.480 0.002 0.000 0.261 164 M C 0.285 176.540 176.300 -0.075 0.000 1.180 164 M CA 0.821 56.068 55.300 -0.090 0.000 1.143 164 M CB 0.468 32.897 32.600 -0.285 0.000 1.319 164 M HN 0.233 nan 8.290 nan 0.000 0.490 165 I N 0.321 120.846 120.570 -0.074 0.000 2.647 165 I HA 0.259 4.430 4.170 0.002 0.000 0.295 165 I C -1.107 174.934 176.117 -0.126 0.000 1.078 165 I CA -0.363 60.881 61.300 -0.094 0.000 1.048 165 I CB 2.018 39.972 38.000 -0.076 0.000 1.239 165 I HN 0.144 nan 8.210 nan 0.000 0.421 166 N N 5.102 123.730 118.700 -0.119 0.000 2.524 166 N HA 0.196 4.937 4.740 0.002 0.000 0.261 166 N C -0.888 174.560 175.510 -0.103 0.000 0.998 166 N CA -0.367 52.603 53.050 -0.132 0.000 0.915 166 N CB 1.359 39.786 38.487 -0.100 0.000 1.187 166 N HN 0.571 nan 8.380 nan 0.000 0.507 167 Q N 3.907 123.639 119.800 -0.113 0.000 2.322 167 Q HA 0.360 4.701 4.340 0.002 0.000 0.256 167 Q C -0.804 175.159 176.000 -0.062 0.000 0.960 167 Q CA -0.539 55.221 55.803 -0.071 0.000 0.934 167 Q CB 0.945 29.638 28.738 -0.074 0.000 1.200 167 Q HN 0.483 nan 8.270 nan 0.000 0.435 168 V N 0.455 120.387 119.914 0.030 0.000 3.160 168 V HA 0.524 4.645 4.120 0.002 0.000 0.310 168 V C -0.701 175.558 176.094 0.274 0.000 1.181 168 V CA -1.194 61.146 62.300 0.067 0.000 1.047 168 V CB 1.782 33.631 31.823 0.042 0.000 1.068 168 V HN 0.852 nan 8.190 nan 0.000 0.441 169 E N 1.188 121.613 120.200 0.374 0.000 2.366 169 E HA 0.370 4.721 4.350 0.002 0.000 0.266 169 E C -1.736 175.069 176.600 0.341 0.000 1.015 169 E CA -0.207 56.515 56.400 0.537 0.000 0.906 169 E CB 0.627 30.720 29.700 0.655 0.000 0.979 169 E HN 0.704 nan 8.360 nan 0.000 0.443 170 F N 5.584 125.613 119.950 0.132 0.000 2.630 170 F HA 0.347 4.875 4.527 0.001 0.000 0.325 170 F C -1.552 174.316 175.800 0.113 0.000 1.184 170 F CA -0.291 57.711 58.000 0.004 0.000 1.011 170 F CB 1.014 40.019 39.000 0.008 0.000 1.268 170 F HN 0.695 nan 8.300 nan 0.000 0.480 171 H N 2.985 121.733 119.070 -0.537 0.000 2.917 171 H HA 0.426 4.984 4.556 0.002 0.000 0.299 171 H C -2.986 172.117 175.328 -0.374 0.000 1.418 171 H CA -2.033 53.804 56.048 -0.351 0.000 1.138 171 H CB 0.582 30.237 29.762 -0.179 0.000 1.830 171 H HN 0.085 nan 8.280 nan 0.000 0.514 172 P HA -0.084 nan 4.420 nan 0.000 0.222 172 P C 0.766 177.942 177.300 -0.208 0.000 1.142 172 P CA 1.302 64.073 63.100 -0.548 0.000 0.788 172 P CB 0.203 31.454 31.700 -0.747 0.000 0.767 173 R N -1.640 118.866 120.500 0.011 0.000 2.362 173 R HA 0.269 4.610 4.340 0.002 0.000 0.227 173 R C 0.419 176.697 176.300 -0.037 0.000 0.905 173 R CA 0.071 56.200 56.100 0.048 0.000 1.067 173 R CB 0.411 30.806 30.300 0.158 0.000 1.078 173 R HN 0.211 nan 8.270 nan 0.000 0.516 174 L N 1.768 122.802 121.223 -0.314 0.000 2.489 174 L HA 0.159 4.500 4.340 0.002 0.000 0.257 174 L C 0.563 177.287 176.870 -0.244 0.000 1.215 174 L CA 0.101 54.761 54.840 -0.300 0.000 0.915 174 L CB 1.567 43.336 42.059 -0.484 0.000 1.146 174 L HN 0.053 nan 8.230 nan 0.000 0.494 175 T N -2.317 112.199 114.554 -0.064 0.000 3.129 175 T HA 0.017 4.368 4.350 0.002 0.000 0.251 175 T C 0.848 175.684 174.700 0.228 0.000 1.117 175 T CA -0.047 62.095 62.100 0.070 0.000 1.034 175 T CB 0.083 69.028 68.868 0.129 0.000 0.968 175 T HN 0.558 nan 8.240 nan 0.000 0.526 176 Q N 0.088 119.973 119.800 0.142 0.000 2.475 176 Q HA -0.229 4.113 4.340 0.002 0.000 0.280 176 Q C 0.900 176.950 176.000 0.083 0.000 1.234 176 Q CA 0.925 56.806 55.803 0.129 0.000 0.873 176 Q CB -1.632 27.221 28.738 0.191 0.000 1.256 176 Q HN 0.638 nan 8.270 nan 0.000 0.475 177 K N 0.718 121.162 120.400 0.075 0.000 2.026 177 K HA -0.176 4.145 4.320 0.002 0.000 0.208 177 K C 1.632 178.260 176.600 0.047 0.000 1.048 177 K CA 1.804 58.125 56.287 0.056 0.000 0.929 177 K CB 0.135 32.674 32.500 0.066 0.000 0.713 177 K HN 0.248 nan 8.250 nan 0.000 0.439 178 E N 0.382 120.612 120.200 0.050 0.000 2.106 178 E HA -0.178 4.173 4.350 0.002 0.000 0.192 178 E C 1.730 178.370 176.600 0.067 0.000 0.984 178 E CA 0.813 57.245 56.400 0.054 0.000 0.806 178 E CB -0.072 29.652 29.700 0.040 0.000 0.750 178 E HN 0.135 nan 8.360 nan 0.000 0.458 179 L N 0.523 121.775 121.223 0.047 0.000 2.072 179 L HA -0.040 4.301 4.340 0.002 0.000 0.205 179 L C 1.896 178.810 176.870 0.074 0.000 1.079 179 L CA 1.483 56.353 54.840 0.049 0.000 0.752 179 L CB -0.222 41.849 42.059 0.020 0.000 0.906 179 L HN 0.128 nan 8.230 nan 0.000 0.436 180 I N -0.679 119.902 120.570 0.018 0.000 2.179 180 I HA -0.294 3.877 4.170 0.002 0.000 0.242 180 I C 2.685 178.804 176.117 0.003 0.000 1.088 180 I CA 1.290 62.570 61.300 -0.032 0.000 1.357 180 I CB -0.296 37.636 38.000 -0.114 0.000 1.051 180 I HN 0.267 nan 8.210 nan 0.000 0.409 181 R N 0.574 121.091 120.500 0.029 0.000 2.083 181 R HA -0.268 4.073 4.340 0.002 0.000 0.237 181 R C 2.374 178.699 176.300 0.041 0.000 1.137 181 R CA 1.929 58.048 56.100 0.031 0.000 0.951 181 R CB -0.968 29.360 30.300 0.048 0.000 0.851 181 R HN 0.424 nan 8.270 nan 0.000 0.434 182 Y N -0.423 119.862 120.300 -0.025 0.000 2.145 182 Y HA -0.270 4.281 4.550 0.001 0.000 0.286 182 Y C 2.217 178.094 175.900 -0.037 0.000 1.145 182 Y CA 1.910 59.995 58.100 -0.026 0.000 1.148 182 Y CB -0.531 37.916 38.460 -0.021 0.000 0.981 182 Y HN 0.144 nan 8.280 nan 0.000 0.507 183 C N 0.729 120.085 119.300 0.094 0.000 2.432 183 C HA -0.207 4.254 4.460 0.002 0.000 0.277 183 C C 2.616 177.548 174.990 -0.097 0.000 1.249 183 C CA 1.471 60.486 59.018 -0.005 0.000 1.725 183 C CB -1.177 26.584 27.740 0.036 0.000 2.028 183 C HN 0.641 nan 8.230 nan 0.000 0.477 184 Q N 0.687 120.443 119.800 -0.073 0.000 2.096 184 Q HA -0.176 4.165 4.340 0.002 0.000 0.204 184 Q C 1.846 177.783 176.000 -0.104 0.000 0.982 184 Q CA 1.345 57.105 55.803 -0.071 0.000 0.850 184 Q CB -0.301 28.410 28.738 -0.046 0.000 0.901 184 Q HN 0.656 nan 8.270 nan 0.000 0.422 185 N N 0.080 118.691 118.700 -0.149 0.000 2.381 185 N HA -0.115 4.626 4.740 0.002 0.000 0.182 185 N C 1.356 176.730 175.510 -0.228 0.000 1.025 185 N CA 0.900 53.844 53.050 -0.177 0.000 0.888 185 N CB 0.101 38.474 38.487 -0.189 0.000 0.965 185 N HN 0.260 nan 8.380 nan 0.000 0.438 186 Q N -0.702 118.922 119.800 -0.293 0.000 2.356 186 Q HA 0.185 4.526 4.340 0.002 0.000 0.205 186 Q C 0.564 176.460 176.000 -0.173 0.000 0.901 186 Q CA 0.119 55.755 55.803 -0.278 0.000 0.938 186 Q CB 0.543 29.046 28.738 -0.393 0.000 1.081 186 Q HN 0.366 nan 8.270 nan 0.000 0.517 187 G N 1.839 110.567 108.800 -0.119 0.000 2.182 187 G HA2 -0.246 3.715 3.960 0.002 0.000 0.248 187 G HA3 -0.246 3.715 3.960 0.002 0.000 0.248 187 G C 0.031 174.938 174.900 0.012 0.000 1.042 187 G CA 0.038 45.108 45.100 -0.050 0.000 0.775 187 G HN 0.310 nan 8.290 nan 0.000 0.501 188 I N 0.563 121.117 120.570 -0.026 0.000 2.328 188 I HA 0.284 4.455 4.170 0.002 0.000 0.287 188 I C 0.566 176.658 176.117 -0.042 0.000 1.012 188 I CA -0.946 60.349 61.300 -0.008 0.000 1.195 188 I CB 1.512 39.495 38.000 -0.028 0.000 1.350 188 I HN 0.141 nan 8.210 nan 0.000 0.464 189 Q N 7.029 126.793 119.800 -0.060 0.000 2.271 189 Q HA 0.181 4.522 4.340 0.002 0.000 0.273 189 Q C -0.503 175.432 176.000 -0.108 0.000 1.051 189 Q CA 0.219 55.961 55.803 -0.101 0.000 0.901 189 Q CB 0.667 29.306 28.738 -0.165 0.000 1.174 189 Q HN 0.402 nan 8.270 nan 0.000 0.385 190 M N 2.986 122.522 119.600 -0.106 0.000 2.242 190 M HA 0.273 4.754 4.480 0.002 0.000 0.344 190 M C -0.253 175.974 176.300 -0.122 0.000 1.140 190 M CA 0.402 55.626 55.300 -0.128 0.000 1.160 190 M CB 0.706 33.194 32.600 -0.187 0.000 1.491 190 M HN 0.763 nan 8.290 nan 0.000 0.459 191 E N 0.912 121.051 120.200 -0.102 0.000 2.321 191 E HA 0.625 4.976 4.350 0.002 0.000 0.278 191 E C -1.780 174.821 176.600 0.002 0.000 0.902 191 E CA -0.588 55.777 56.400 -0.058 0.000 0.758 191 E CB 2.044 31.709 29.700 -0.058 0.000 1.213 191 E HN 0.764 nan 8.360 nan 0.000 0.426 192 A N 4.157 127.010 122.820 0.055 0.000 2.260 192 A HA 0.280 4.601 4.320 0.002 0.000 0.312 192 A C -1.021 176.670 177.584 0.178 0.000 1.321 192 A CA -0.498 51.644 52.037 0.175 0.000 0.928 192 A CB -0.090 19.081 19.000 0.285 0.000 1.158 192 A HN 0.694 nan 8.150 nan 0.000 0.542 193 W N 2.993 124.308 121.300 0.025 0.000 2.181 193 W HA 0.300 4.961 4.660 0.001 0.000 0.335 193 W C 0.697 177.232 176.519 0.027 0.000 1.310 193 W CA 1.218 58.560 57.345 -0.005 0.000 1.226 193 W CB 0.413 29.852 29.460 -0.035 0.000 1.155 193 W HN 0.873 nan 8.180 nan 0.000 0.565 194 S N 5.033 120.156 115.700 -0.961 0.000 3.477 194 S HA -0.183 4.288 4.470 0.002 0.000 0.371 194 S C -1.208 173.176 174.600 -0.360 0.000 0.965 194 S CA 0.773 58.414 58.200 -0.932 0.000 1.239 194 S CB -0.817 61.386 63.200 -1.661 0.000 0.918 194 S HN 0.630 nan 8.310 nan 0.000 0.498 195 P HA -0.072 nan 4.420 nan 0.000 0.223 195 P C 0.840 178.136 177.300 -0.006 0.000 1.144 195 P CA 0.928 64.043 63.100 0.024 0.000 0.783 195 P CB 0.020 31.758 31.700 0.062 0.000 0.771 196 L N -1.463 119.698 121.223 -0.104 0.000 2.741 196 L HA 0.336 4.678 4.340 0.002 0.000 0.237 196 L C 1.280 178.029 176.870 -0.202 0.000 1.178 196 L CA -0.298 54.476 54.840 -0.110 0.000 0.973 196 L CB -0.523 41.493 42.059 -0.072 0.000 1.255 196 L HN -0.122 nan 8.230 nan 0.000 0.498 197 M N 1.483 120.894 119.600 -0.315 0.000 2.206 197 M HA -0.342 4.139 4.480 0.002 0.000 0.197 197 M C 0.202 176.338 176.300 -0.273 0.000 0.375 197 M CA 0.652 55.684 55.300 -0.448 0.000 0.410 197 M CB -1.063 31.144 32.600 -0.655 0.000 1.204 197 M HN 0.557 nan 8.290 nan 0.000 0.932 198 Q N -1.864 117.795 119.800 -0.235 0.000 2.437 198 Q HA -0.262 4.079 4.340 0.002 0.000 0.274 198 Q C 1.003 176.948 176.000 -0.092 0.000 1.165 198 Q CA 1.225 56.945 55.803 -0.137 0.000 0.925 198 Q CB -2.151 26.535 28.738 -0.087 0.000 1.327 198 Q HN 1.286 nan 8.270 nan 0.000 0.505 199 G N -0.944 107.797 108.800 -0.099 0.000 2.176 199 G HA2 -0.382 3.579 3.960 0.002 0.000 0.253 199 G HA3 -0.382 3.579 3.960 0.002 0.000 0.253 199 G C 0.569 175.432 174.900 -0.061 0.000 0.979 199 G CA 0.454 45.517 45.100 -0.063 0.000 0.641 199 G HN 0.473 nan 8.290 nan 0.000 0.530 200 Q N -0.595 119.153 119.800 -0.087 0.000 2.439 200 Q HA 0.210 4.551 4.340 0.002 0.000 0.211 200 Q C 2.241 178.213 176.000 -0.047 0.000 0.978 200 Q CA 0.897 56.659 55.803 -0.068 0.000 0.897 200 Q CB 0.036 28.721 28.738 -0.088 0.000 0.956 200 Q HN 0.655 nan 8.270 nan 0.000 0.483 201 L N -0.284 120.903 121.223 -0.060 0.000 2.766 201 L HA 0.107 4.448 4.340 0.002 0.000 0.242 201 L C 1.554 178.427 176.870 0.006 0.000 1.136 201 L CA -0.093 54.733 54.840 -0.023 0.000 0.933 201 L CB 0.279 42.285 42.059 -0.089 0.000 1.241 201 L HN 0.200 nan 8.230 nan 0.000 0.522 202 L N -0.182 121.035 121.223 -0.010 0.000 2.191 202 L HA -0.180 4.161 4.340 0.002 0.000 0.212 202 L C 1.017 177.892 176.870 0.009 0.000 1.103 202 L CA 1.226 56.065 54.840 -0.002 0.000 0.769 202 L CB -0.198 41.858 42.059 -0.005 0.000 0.908 202 L HN 0.333 nan 8.230 nan 0.000 0.438 203 D N -2.408 117.996 120.400 0.008 0.000 2.424 203 D HA 0.010 4.651 4.640 0.002 0.000 0.220 203 D C 0.475 176.766 176.300 -0.014 0.000 1.150 203 D CA -0.028 53.968 54.000 -0.005 0.000 0.831 203 D CB 0.108 40.895 40.800 -0.023 0.000 0.981 203 D HN 0.224 nan 8.370 nan 0.000 0.500 204 H N 2.072 121.115 119.070 -0.044 0.000 3.107 204 H HA -0.007 4.550 4.556 0.002 0.000 0.301 204 H C -1.465 173.840 175.328 -0.038 0.000 0.981 204 H CA -0.760 55.260 56.048 -0.046 0.000 1.443 204 H CB 1.521 31.244 29.762 -0.066 0.000 1.479 204 H HN -0.096 nan 8.280 nan 0.000 0.564 205 P HA -0.209 nan 4.420 nan 0.000 0.216 205 P C 1.682 179.040 177.300 0.097 0.000 1.150 205 P CA 1.296 64.379 63.100 -0.029 0.000 0.843 205 P CB 0.213 31.851 31.700 -0.103 0.000 0.787 206 V N -1.478 118.597 119.914 0.268 0.000 2.453 206 V HA -0.163 3.959 4.120 0.002 0.000 0.247 206 V C 1.952 178.098 176.094 0.087 0.000 1.048 206 V CA 1.516 63.907 62.300 0.152 0.000 1.049 206 V CB -1.241 30.647 31.823 0.108 0.000 0.672 206 V HN -0.015 nan 8.190 nan 0.000 0.457 207 L N 0.642 121.918 121.223 0.088 0.000 2.056 207 L HA -0.007 4.334 4.340 0.002 0.000 0.207 207 L C 3.027 179.920 176.870 0.038 0.000 1.078 207 L CA 1.602 56.448 54.840 0.009 0.000 0.749 207 L CB -1.037 40.998 42.059 -0.040 0.000 0.901 207 L HN 0.452 nan 8.230 nan 0.000 0.433 208 A N 0.232 123.084 122.820 0.052 0.000 1.902 208 A HA -0.302 4.019 4.320 0.002 0.000 0.217 208 A C 1.956 179.559 177.584 0.032 0.000 1.181 208 A CA 2.186 54.242 52.037 0.032 0.000 0.623 208 A CB -0.706 18.305 19.000 0.019 0.000 0.818 208 A HN 0.469 nan 8.150 nan 0.000 0.443 209 D N -0.294 120.128 120.400 0.037 0.000 2.117 209 D HA -0.138 4.503 4.640 0.002 0.000 0.197 209 D C 1.723 178.054 176.300 0.052 0.000 0.987 209 D CA 1.534 55.553 54.000 0.031 0.000 0.829 209 D CB -0.193 40.625 40.800 0.030 0.000 0.961 209 D HN 0.500 nan 8.370 nan 0.000 0.460 210 I N 0.395 121.015 120.570 0.085 0.000 2.252 210 I HA -0.218 3.953 4.170 0.002 0.000 0.245 210 I C 2.525 178.780 176.117 0.230 0.000 1.102 210 I CA 0.937 62.342 61.300 0.175 0.000 1.385 210 I CB -0.405 37.694 38.000 0.165 0.000 1.064 210 I HN 0.079 nan 8.210 nan 0.000 0.414 211 A N 1.318 124.209 122.820 0.119 0.000 1.883 211 A HA -0.295 4.026 4.320 0.002 0.000 0.217 211 A C 2.319 179.932 177.584 0.049 0.000 1.186 211 A CA 2.183 54.262 52.037 0.070 0.000 0.624 211 A CB -0.887 18.125 19.000 0.020 0.000 0.822 211 A HN 0.658 nan 8.150 nan 0.000 0.444 212 Q N -1.557 118.259 119.800 0.026 0.000 2.119 212 Q HA -0.126 4.215 4.340 0.002 0.000 0.201 212 Q C 1.841 177.821 176.000 -0.033 0.000 0.972 212 Q CA 1.793 57.592 55.803 -0.007 0.000 0.847 212 Q CB -1.104 27.626 28.738 -0.013 0.000 0.903 212 Q HN 0.415 nan 8.270 nan 0.000 0.433 213 T N 0.561 115.084 114.554 -0.051 0.000 2.685 213 T HA -0.195 4.156 4.350 0.002 0.000 0.268 213 T C 0.713 175.240 174.700 -0.288 0.000 1.034 213 T CA 1.775 63.755 62.100 -0.199 0.000 1.149 213 T CB -0.292 68.395 68.868 -0.302 0.000 0.860 213 T HN 0.452 nan 8.240 nan 0.000 0.449 214 Y N 0.869 121.132 120.300 -0.062 0.000 2.457 214 Y HA 0.278 4.829 4.550 0.002 0.000 0.263 214 Y C 0.917 176.706 175.900 -0.186 0.000 1.164 214 Y CA -0.673 57.361 58.100 -0.111 0.000 1.274 214 Y CB -0.055 38.306 38.460 -0.164 0.000 1.097 214 Y HN 0.125 nan 8.280 nan 0.000 0.523 215 N N 0.470 119.152 118.700 -0.031 0.000 2.754 215 N HA -0.178 4.563 4.740 0.002 0.000 0.248 215 N C -0.780 174.661 175.510 -0.114 0.000 1.093 215 N CA 0.815 53.828 53.050 -0.061 0.000 0.699 215 N CB -0.908 37.551 38.487 -0.047 0.000 1.016 215 N HN 0.265 nan 8.380 nan 0.000 0.552 216 K N 0.011 120.319 120.400 -0.153 0.000 2.346 216 K HA 0.529 4.850 4.320 0.002 0.000 0.238 216 K C 0.694 177.227 176.600 -0.113 0.000 1.039 216 K CA -0.511 55.641 56.287 -0.226 0.000 0.861 216 K CB 1.303 33.482 32.500 -0.535 0.000 1.278 216 K HN 0.162 nan 8.250 nan 0.000 0.460 217 S N -1.114 114.536 115.700 -0.083 0.000 2.669 217 S HA 0.187 4.658 4.470 0.002 0.000 0.270 217 S C 1.372 175.962 174.600 -0.017 0.000 1.225 217 S CA -0.707 57.475 58.200 -0.030 0.000 0.991 217 S CB 0.870 64.069 63.200 -0.002 0.000 0.987 217 S HN 0.206 nan 8.310 nan 0.000 0.552 218 V N 1.598 121.512 119.914 0.001 0.000 2.407 218 V HA -0.157 3.964 4.120 0.002 0.000 0.248 218 V C 2.955 179.060 176.094 0.018 0.000 1.055 218 V CA 2.333 64.638 62.300 0.007 0.000 1.049 218 V CB -1.774 30.052 31.823 0.004 0.000 0.662 218 V HN 1.004 nan 8.190 nan 0.000 0.455 219 A N -0.655 122.182 122.820 0.029 0.000 1.902 219 A HA -0.302 4.019 4.320 0.002 0.000 0.217 219 A C 2.166 179.803 177.584 0.089 0.000 1.181 219 A CA 2.017 54.085 52.037 0.052 0.000 0.623 219 A CB -0.492 18.542 19.000 0.057 0.000 0.818 219 A HN 0.623 nan 8.150 nan 0.000 0.443 220 Q N -0.711 119.137 119.800 0.079 0.000 2.124 220 Q HA -0.116 4.225 4.340 0.002 0.000 0.202 220 Q C 1.941 178.072 176.000 0.219 0.000 0.977 220 Q CA 1.179 57.054 55.803 0.121 0.000 0.850 220 Q CB -0.258 28.501 28.738 0.035 0.000 0.901 220 Q HN 0.582 nan 8.270 nan 0.000 0.429 221 I N 0.670 121.327 120.570 0.145 0.000 2.179 221 I HA -0.258 3.913 4.170 0.002 0.000 0.242 221 I C 2.181 178.406 176.117 0.179 0.000 1.088 221 I CA 1.513 62.919 61.300 0.177 0.000 1.357 221 I CB -0.927 37.113 38.000 0.066 0.000 1.051 221 I HN 0.265 nan 8.210 nan 0.000 0.409 222 I N -0.342 120.305 120.570 0.129 0.000 2.252 222 I HA -0.275 3.896 4.170 0.002 0.000 0.245 222 I C 2.390 178.700 176.117 0.321 0.000 1.102 222 I CA 0.803 62.210 61.300 0.178 0.000 1.385 222 I CB -0.301 37.739 38.000 0.067 0.000 1.064 222 I HN 0.144 nan 8.210 nan 0.000 0.414 223 L N 0.631 121.991 121.223 0.228 0.000 2.017 223 L HA -0.188 4.154 4.340 0.002 0.000 0.208 223 L C 2.633 179.596 176.870 0.154 0.000 1.073 223 L CA 1.706 56.677 54.840 0.220 0.000 0.745 223 L CB -1.286 40.926 42.059 0.255 0.000 0.894 223 L HN 0.167 nan 8.230 nan 0.000 0.432 224 R N -1.121 119.424 120.500 0.075 0.000 2.103 224 R HA -0.269 4.072 4.340 0.002 0.000 0.242 224 R C 2.233 178.511 176.300 -0.037 0.000 1.142 224 R CA 1.813 57.833 56.100 -0.133 0.000 0.960 224 R CB -0.986 29.108 30.300 -0.343 0.000 0.858 224 R HN 0.457 nan 8.270 nan 0.000 0.439 225 W N 1.552 122.816 121.300 -0.060 0.000 2.338 225 W HA -0.180 4.481 4.660 0.001 0.000 0.304 225 W C 1.286 177.908 176.519 0.172 0.000 1.212 225 W CA 1.936 59.293 57.345 0.021 0.000 1.264 225 W CB -0.250 29.247 29.460 0.061 0.000 1.142 225 W HN 0.157 nan 8.180 nan 0.000 0.512 226 D N 0.571 121.095 120.400 0.207 0.000 2.106 226 D HA -0.255 4.386 4.640 0.002 0.000 0.191 226 D C 2.297 178.559 176.300 -0.062 0.000 0.997 226 D CA 2.310 56.374 54.000 0.107 0.000 0.834 226 D CB -1.024 39.911 40.800 0.224 0.000 0.956 226 D HN 0.279 nan 8.370 nan 0.000 0.448 227 L N 0.364 121.534 121.223 -0.088 0.000 2.046 227 L HA -0.188 4.153 4.340 0.002 0.000 0.208 227 L C 2.415 179.063 176.870 -0.370 0.000 1.077 227 L CA 1.200 55.893 54.840 -0.244 0.000 0.747 227 L CB -0.415 41.498 42.059 -0.243 0.000 0.896 227 L HN 0.008 nan 8.230 nan 0.000 0.432 228 Q N -1.379 118.228 119.800 -0.322 0.000 2.472 228 Q HA -0.083 4.258 4.340 0.002 0.000 0.208 228 Q C 1.647 177.402 176.000 -0.408 0.000 0.958 228 Q CA 0.353 55.941 55.803 -0.359 0.000 0.932 228 Q CB 0.149 28.693 28.738 -0.323 0.000 1.007 228 Q HN 0.532 nan 8.270 nan 0.000 0.508 229 H N -0.801 118.043 119.070 -0.376 0.000 2.548 229 H HA 0.091 4.648 4.556 0.002 0.000 0.265 229 H C 1.079 176.233 175.328 -0.291 0.000 0.969 229 H CA 0.999 56.827 56.048 -0.366 0.000 1.155 229 H CB 0.720 30.174 29.762 -0.515 0.000 1.394 229 H HN 0.423 nan 8.280 nan 0.000 0.570 230 G N 1.382 110.067 108.800 -0.193 0.000 2.160 230 G HA2 -0.214 3.747 3.960 0.002 0.000 0.244 230 G HA3 -0.214 3.747 3.960 0.002 0.000 0.244 230 G C -0.085 174.909 174.900 0.155 0.000 1.022 230 G CA 0.075 45.123 45.100 -0.086 0.000 0.741 230 G HN 0.189 nan 8.290 nan 0.000 0.508 231 I N 0.993 121.583 120.570 0.034 0.000 2.355 231 I HA 0.413 4.585 4.170 0.002 0.000 0.288 231 I C 1.138 177.367 176.117 0.186 0.000 0.999 231 I CA -1.898 59.389 61.300 -0.023 0.000 1.163 231 I CB 1.040 38.789 38.000 -0.419 0.000 1.316 231 I HN 0.032 nan 8.210 nan 0.000 0.454 232 I N 4.648 125.336 120.570 0.197 0.000 2.775 232 I HA -0.061 4.110 4.170 0.002 0.000 0.290 232 I C 0.893 177.045 176.117 0.059 0.000 1.203 232 I CA 1.097 62.484 61.300 0.145 0.000 1.433 232 I CB 0.435 38.374 38.000 -0.102 0.000 1.354 232 I HN 0.598 nan 8.210 nan 0.000 0.579 233 T N 7.305 121.875 114.554 0.026 0.000 2.861 233 T HA 0.682 5.033 4.350 0.002 0.000 0.287 233 T C -0.373 174.171 174.700 -0.260 0.000 1.003 233 T CA -0.643 61.408 62.100 -0.083 0.000 0.977 233 T CB 0.713 69.546 68.868 -0.058 0.000 0.996 233 T HN 0.456 nan 8.240 nan 0.000 0.448 234 I N 3.110 123.571 120.570 -0.182 0.000 2.862 234 I HA 0.472 4.643 4.170 0.002 0.000 0.285 234 I C -2.683 173.357 176.117 -0.130 0.000 1.339 234 I CA -2.462 58.741 61.300 -0.161 0.000 1.002 234 I CB 1.264 39.250 38.000 -0.023 0.000 1.618 234 I HN 0.272 nan 8.210 nan 0.000 0.593 235 P HA 0.048 nan 4.420 nan 0.000 0.266 235 P C -0.850 176.439 177.300 -0.017 0.000 1.195 235 P CA 0.246 63.298 63.100 -0.080 0.000 0.768 235 P CB 0.641 32.334 31.700 -0.012 0.000 0.838 236 K N 1.579 121.950 120.400 -0.049 0.000 2.248 236 K HA 0.560 4.881 4.320 0.002 0.000 0.281 236 K C 0.181 176.775 176.600 -0.009 0.000 1.054 236 K CA -0.431 55.842 56.287 -0.024 0.000 0.903 236 K CB 0.911 33.381 32.500 -0.050 0.000 1.077 236 K HN 0.313 nan 8.250 nan 0.000 0.474 237 S N 0.688 116.384 115.700 -0.006 0.000 2.550 237 S HA 0.338 4.809 4.470 0.002 0.000 0.270 237 S C 0.041 174.610 174.600 -0.052 0.000 1.145 237 S CA -0.618 57.563 58.200 -0.032 0.000 0.852 237 S CB 1.400 64.576 63.200 -0.040 0.000 1.119 237 S HN 0.714 nan 8.310 nan 0.000 0.465 238 T N -0.232 114.284 114.554 -0.063 0.000 3.003 238 T HA 0.389 4.740 4.350 0.002 0.000 0.261 238 T C -0.150 174.497 174.700 -0.089 0.000 1.003 238 T CA -0.259 61.801 62.100 -0.065 0.000 0.917 238 T CB 0.017 68.861 68.868 -0.040 0.000 1.084 238 T HN 0.335 nan 8.240 nan 0.000 0.522 239 K N 2.202 122.518 120.400 -0.141 0.000 2.201 239 K HA 0.394 4.715 4.320 0.002 0.000 0.278 239 K C 0.714 177.156 176.600 -0.264 0.000 1.027 239 K CA -0.281 55.884 56.287 -0.203 0.000 0.909 239 K CB 1.931 34.243 32.500 -0.314 0.000 1.062 239 K HN 0.307 nan 8.250 nan 0.000 0.465 240 E N 1.038 121.149 120.200 -0.148 0.000 2.058 240 E HA -0.268 4.083 4.350 0.002 0.000 0.194 240 E C 1.638 178.171 176.600 -0.112 0.000 0.997 240 E CA 1.875 58.214 56.400 -0.103 0.000 0.801 240 E CB -0.213 29.471 29.700 -0.028 0.000 0.746 240 E HN 0.685 nan 8.360 nan 0.000 0.450 241 H N 0.220 119.274 119.070 -0.027 0.000 2.390 241 H HA -0.078 4.479 4.556 0.002 0.000 0.298 241 H C 2.068 177.390 175.328 -0.010 0.000 1.106 241 H CA 1.733 57.768 56.048 -0.022 0.000 1.297 241 H CB -0.230 29.526 29.762 -0.010 0.000 1.375 241 H HN -0.051 nan 8.280 nan 0.000 0.509 242 R N 0.251 120.442 120.500 -0.515 0.000 2.075 242 R HA 0.075 4.416 4.340 0.002 0.000 0.226 242 R C 2.358 178.628 176.300 -0.049 0.000 1.114 242 R CA 1.108 57.075 56.100 -0.222 0.000 0.972 242 R CB -0.074 30.041 30.300 -0.309 0.000 0.869 242 R HN 0.360 nan 8.270 nan 0.000 0.437 243 I N 1.248 121.771 120.570 -0.079 0.000 2.113 243 I HA -0.393 3.779 4.170 0.002 0.000 0.242 243 I C 2.146 178.337 176.117 0.123 0.000 1.064 243 I CA 1.746 63.065 61.300 0.030 0.000 1.320 243 I CB -0.227 37.707 38.000 -0.109 0.000 1.028 243 I HN 0.191 nan 8.210 nan 0.000 0.406 244 K N 0.169 120.519 120.400 -0.085 0.000 2.026 244 K HA -0.235 4.086 4.320 0.002 0.000 0.208 244 K C 2.117 178.712 176.600 -0.009 0.000 1.048 244 K CA 1.538 57.672 56.287 -0.255 0.000 0.929 244 K CB -0.262 32.016 32.500 -0.371 0.000 0.713 244 K HN 0.370 nan 8.250 nan 0.000 0.439 245 E N 1.177 121.403 120.200 0.043 0.000 2.077 245 E HA -0.221 4.130 4.350 0.002 0.000 0.193 245 E C 1.610 178.272 176.600 0.104 0.000 0.989 245 E CA 1.154 57.601 56.400 0.079 0.000 0.800 245 E CB 0.059 29.814 29.700 0.093 0.000 0.746 245 E HN 0.187 nan 8.360 nan 0.000 0.452 246 N N 0.522 119.319 118.700 0.163 0.000 2.166 246 N HA -0.112 4.629 4.740 0.002 0.000 0.186 246 N C 1.441 177.085 175.510 0.222 0.000 1.019 246 N CA 1.393 54.601 53.050 0.264 0.000 0.856 246 N CB -0.339 38.377 38.487 0.383 0.000 0.993 246 N HN 0.252 nan 8.380 nan 0.000 0.426 247 A N -0.530 122.327 122.820 0.062 0.000 2.206 247 A HA 0.124 4.445 4.320 0.002 0.000 0.211 247 A C 0.910 178.362 177.584 -0.220 0.000 1.158 247 A CA 0.206 51.994 52.037 -0.415 0.000 0.761 247 A CB -0.007 18.890 19.000 -0.171 0.000 0.801 247 A HN 0.093 nan 8.150 nan 0.000 0.473 248 S N 0.785 116.459 115.700 -0.044 0.000 3.940 248 S HA 0.334 4.805 4.470 0.002 0.000 0.210 248 S C 0.455 175.040 174.600 -0.025 0.000 1.419 248 S CA 0.176 58.392 58.200 0.026 0.000 0.912 248 S CB 0.028 63.281 63.200 0.088 0.000 1.489 248 S HN 0.714 nan 8.310 nan 0.000 0.469 249 V N -1.648 118.096 119.914 -0.284 0.000 3.111 249 V HA 0.479 4.601 4.120 0.002 0.000 0.343 249 V C 0.021 175.737 176.094 -0.630 0.000 1.417 249 V CA -0.146 61.969 62.300 -0.309 0.000 1.142 249 V CB -1.165 30.415 31.823 -0.404 0.000 1.114 249 V HN 0.586 nan 8.190 nan 0.000 0.520 250 F N 1.478 121.443 119.950 0.026 0.000 2.706 250 F HA 0.335 4.864 4.527 0.002 0.000 0.313 250 F C 1.545 177.360 175.800 0.025 0.000 1.096 250 F CA 0.065 58.044 58.000 -0.036 0.000 1.219 250 F CB 0.775 39.738 39.000 -0.062 0.000 1.051 250 F HN 0.346 nan 8.300 nan 0.000 0.568 251 D N 0.261 120.811 120.400 0.250 0.000 2.395 251 D HA 0.086 4.727 4.640 0.002 0.000 0.213 251 D C 0.144 176.622 176.300 0.298 0.000 1.110 251 D CA 0.018 54.154 54.000 0.227 0.000 0.835 251 D CB -0.562 40.351 40.800 0.188 0.000 0.965 251 D HN 0.321 nan 8.370 nan 0.000 0.505 252 F N -1.030 118.925 119.950 0.007 0.000 2.726 252 F HA 0.794 5.322 4.527 0.002 0.000 0.324 252 F C -1.330 174.444 175.800 -0.043 0.000 1.140 252 F CA -1.403 56.604 58.000 0.011 0.000 0.964 252 F CB 1.693 40.709 39.000 0.027 0.000 1.399 252 F HN -0.167 nan 8.300 nan 0.000 0.491 253 E N 1.092 121.164 120.200 -0.214 0.000 2.335 253 E HA 0.448 4.799 4.350 0.002 0.000 0.280 253 E C -2.129 174.320 176.600 -0.253 0.000 0.918 253 E CA -0.853 55.309 56.400 -0.396 0.000 0.765 253 E CB 1.927 31.521 29.700 -0.177 0.000 1.218 253 E HN 0.668 nan 8.360 nan 0.000 0.425 254 L N 3.287 124.301 121.223 -0.349 0.000 2.380 254 L HA 0.244 4.585 4.340 0.002 0.000 0.273 254 L C 0.822 177.687 176.870 -0.009 0.000 1.138 254 L CA 0.109 54.835 54.840 -0.191 0.000 0.832 254 L CB 0.558 42.531 42.059 -0.144 0.000 1.124 254 L HN 0.740 nan 8.230 nan 0.000 0.454 255 T N -0.183 114.455 114.554 0.140 0.000 2.855 255 T HA 0.007 4.358 4.350 0.002 0.000 0.314 255 T C 1.041 175.777 174.700 0.060 0.000 1.077 255 T CA -0.482 61.683 62.100 0.108 0.000 1.095 255 T CB 0.589 69.545 68.868 0.146 0.000 0.987 255 T HN 0.505 nan 8.240 nan 0.000 0.546 256 Q N 0.588 120.408 119.800 0.033 0.000 2.170 256 Q HA -0.121 4.220 4.340 0.002 0.000 0.203 256 Q C 1.792 177.822 176.000 0.050 0.000 0.976 256 Q CA 1.563 57.380 55.803 0.023 0.000 0.858 256 Q CB -0.449 28.294 28.738 0.008 0.000 0.907 256 Q HN 0.737 nan 8.270 nan 0.000 0.433 257 D N 0.610 121.048 120.400 0.062 0.000 2.097 257 D HA -0.133 4.508 4.640 0.002 0.000 0.195 257 D C 1.347 177.698 176.300 0.085 0.000 0.989 257 D CA 1.054 55.094 54.000 0.067 0.000 0.827 257 D CB -0.091 40.747 40.800 0.062 0.000 0.966 257 D HN 0.208 nan 8.370 nan 0.000 0.456 258 D N -0.342 120.127 120.400 0.114 0.000 2.149 258 D HA -0.072 4.569 4.640 0.002 0.000 0.201 258 D C 2.185 178.558 176.300 0.122 0.000 0.972 258 D CA 0.435 54.514 54.000 0.132 0.000 0.835 258 D CB -0.087 40.844 40.800 0.218 0.000 0.966 258 D HN 0.149 nan 8.370 nan 0.000 0.476 259 M N 0.863 120.545 119.600 0.137 0.000 2.080 259 M HA -0.137 4.344 4.480 0.002 0.000 0.260 259 M C 1.689 178.129 176.300 0.234 0.000 1.068 259 M CA 1.090 56.525 55.300 0.226 0.000 1.109 259 M CB -1.095 31.557 32.600 0.087 0.000 1.342 259 M HN 0.021 nan 8.290 nan 0.000 0.405 260 N N 0.561 119.347 118.700 0.143 0.000 2.069 260 N HA -0.151 4.590 4.740 0.002 0.000 0.191 260 N C 1.790 177.358 175.510 0.096 0.000 1.031 260 N CA 1.295 54.420 53.050 0.126 0.000 0.852 260 N CB -0.530 38.007 38.487 0.084 0.000 1.018 260 N HN 0.396 nan 8.380 nan 0.000 0.423 261 R N 0.475 121.014 120.500 0.066 0.000 2.103 261 R HA -0.024 4.317 4.340 0.002 0.000 0.242 261 R C 2.214 178.493 176.300 -0.034 0.000 1.142 261 R CA 1.089 57.203 56.100 0.024 0.000 0.960 261 R CB -0.284 30.033 30.300 0.027 0.000 0.858 261 R HN 0.282 nan 8.270 nan 0.000 0.439 262 I N 0.198 120.729 120.570 -0.065 0.000 2.406 262 I HA -0.171 4.000 4.170 0.002 0.000 0.249 262 I C 1.320 177.300 176.117 -0.229 0.000 1.122 262 I CA 0.856 61.983 61.300 -0.289 0.000 1.431 262 I CB -0.166 37.461 38.000 -0.622 0.000 1.087 262 I HN 0.047 nan 8.210 nan 0.000 0.424 263 D N 1.447 121.916 120.400 0.114 0.000 2.178 263 D HA -0.141 4.500 4.640 0.002 0.000 0.201 263 D C 2.143 178.490 176.300 0.080 0.000 0.980 263 D CA 1.326 55.474 54.000 0.248 0.000 0.842 263 D CB -0.116 40.893 40.800 0.348 0.000 0.948 263 D HN 0.308 nan 8.370 nan 0.000 0.472 264 A N 0.196 123.035 122.820 0.032 0.000 2.248 264 A HA -0.023 4.298 4.320 0.002 0.000 0.210 264 A C 2.010 179.577 177.584 -0.028 0.000 1.174 264 A CA 0.371 52.417 52.037 0.014 0.000 0.750 264 A CB -0.557 18.454 19.000 0.019 0.000 0.780 264 A HN 0.241 nan 8.150 nan 0.000 0.478 265 L N -0.751 120.415 121.223 -0.096 0.000 2.395 265 L HA -0.021 4.320 4.340 0.002 0.000 0.218 265 L C 0.845 177.670 176.870 -0.075 0.000 1.130 265 L CA -0.093 54.665 54.840 -0.137 0.000 0.826 265 L CB -0.876 40.998 42.059 -0.308 0.000 0.941 265 L HN 0.382 nan 8.230 nan 0.000 0.451 266 N N 1.843 120.518 118.700 -0.041 0.000 2.301 266 N HA -0.131 4.610 4.740 0.002 0.000 0.267 266 N C 0.432 175.947 175.510 0.009 0.000 1.304 266 N CA 0.697 53.741 53.050 -0.011 0.000 0.851 266 N CB 0.399 38.899 38.487 0.021 0.000 1.070 266 N HN 0.217 nan 8.380 nan 0.000 0.483 267 E N 1.858 122.070 120.200 0.018 0.000 2.660 267 E HA 0.118 4.469 4.350 0.002 0.000 0.216 267 E C -0.586 176.038 176.600 0.040 0.000 0.986 267 E CA -0.414 56.006 56.400 0.033 0.000 1.037 267 E CB 0.036 29.761 29.700 0.042 0.000 1.041 267 E HN 0.578 nan 8.360 nan 0.000 0.480 268 N N 1.570 120.289 118.700 0.032 0.000 2.716 268 N HA -0.201 4.540 4.740 0.002 0.000 0.250 268 N C -0.744 174.802 175.510 0.061 0.000 1.033 268 N CA 0.739 53.811 53.050 0.038 0.000 0.727 268 N CB -0.929 37.583 38.487 0.042 0.000 0.950 268 N HN 0.357 nan 8.380 nan 0.000 0.541 269 L N 0.611 121.883 121.223 0.081 0.000 2.257 269 L HA 0.307 4.648 4.340 0.002 0.000 0.290 269 L C 0.766 177.747 176.870 0.185 0.000 1.044 269 L CA -0.399 54.514 54.840 0.122 0.000 0.810 269 L CB 0.965 43.097 42.059 0.120 0.000 1.193 269 L HN 0.106 nan 8.230 nan 0.000 0.425 270 R N 3.306 123.913 120.500 0.177 0.000 2.407 270 R HA 0.409 4.750 4.340 0.002 0.000 0.303 270 R C -0.159 176.288 176.300 0.245 0.000 0.981 270 R CA -0.416 55.823 56.100 0.231 0.000 0.905 270 R CB 1.697 32.116 30.300 0.199 0.000 1.099 270 R HN 0.575 nan 8.270 nan 0.000 0.459 271 V N 2.841 122.940 119.914 0.309 0.000 3.484 271 V HA 0.238 4.359 4.120 0.002 0.000 0.252 271 V C 1.078 177.368 176.094 0.327 0.000 1.282 271 V CA 0.597 63.043 62.300 0.243 0.000 1.104 271 V CB 0.715 32.615 31.823 0.130 0.000 0.868 271 V HN 0.901 nan 8.190 nan 0.000 0.457 272 G N 0.851 109.949 108.800 0.497 0.000 2.525 272 G HA2 0.473 4.434 3.960 0.002 0.000 0.287 272 G HA3 0.473 4.434 3.960 0.002 0.000 0.287 272 G C -2.713 172.421 174.900 0.390 0.000 1.350 272 G CA -1.031 44.411 45.100 0.569 0.000 1.039 272 G HN 0.210 nan 8.290 nan 0.000 0.513 273 P HA 0.123 nan 4.420 nan 0.000 0.269 273 P C -0.616 176.879 177.300 0.324 0.000 1.215 273 P CA -0.338 62.939 63.100 0.295 0.000 0.780 273 P CB 0.630 32.436 31.700 0.176 0.000 0.898 274 D N 2.861 123.409 120.400 0.248 0.000 2.346 274 D HA 0.056 4.697 4.640 0.002 0.000 0.260 274 D C -1.541 174.935 176.300 0.293 0.000 1.252 274 D CA -1.922 52.222 54.000 0.239 0.000 0.895 274 D CB 0.413 41.320 40.800 0.178 0.000 1.097 274 D HN 0.110 nan 8.370 nan 0.000 0.489 275 P HA -0.080 nan 4.420 nan 0.000 0.221 275 P C 0.335 177.892 177.300 0.427 0.000 1.145 275 P CA 0.821 64.133 63.100 0.353 0.000 0.795 275 P CB 0.348 32.178 31.700 0.217 0.000 0.775 276 D N -2.129 118.461 120.400 0.317 0.000 2.339 276 D HA 0.030 4.671 4.640 0.002 0.000 0.217 276 D C 0.369 176.755 176.300 0.143 0.000 1.050 276 D CA 0.682 54.833 54.000 0.252 0.000 0.856 276 D CB -0.201 40.706 40.800 0.180 0.000 0.922 276 D HN 0.116 nan 8.370 nan 0.000 0.518 277 N N 0.418 119.210 118.700 0.153 0.000 2.732 277 N HA 0.093 4.834 4.740 0.002 0.000 0.235 277 N C -1.698 173.834 175.510 0.036 0.000 1.466 277 N CA -0.500 52.576 53.050 0.043 0.000 0.751 277 N CB -0.025 38.490 38.487 0.045 0.000 1.317 277 N HN -0.080 nan 8.380 nan 0.000 0.525 278 F N -0.445 119.356 119.950 -0.248 0.000 2.601 278 F HA 0.667 5.195 4.527 0.001 0.000 0.309 278 F C -0.894 174.552 175.800 -0.589 0.000 1.089 278 F CA -0.976 56.716 58.000 -0.513 0.000 0.940 278 F CB 1.910 40.356 39.000 -0.923 0.000 1.273 278 F HN -0.054 nan 8.300 nan 0.000 0.450 279 D N 3.900 123.928 120.400 -0.620 0.000 2.772 279 D HA 0.324 4.965 4.640 0.002 0.000 0.326 279 D C -1.360 174.832 176.300 -0.180 0.000 1.207 279 D CA -0.112 53.620 54.000 -0.446 0.000 0.777 279 D CB 0.240 40.912 40.800 -0.213 0.000 1.169 279 D HN 0.579 nan 8.370 nan 0.000 0.506 280 F N 0.000 119.921 119.950 -0.049 0.000 2.286 280 F HA 0.000 4.528 4.527 0.002 0.000 0.279 280 F CA 0.000 58.014 58.000 0.024 0.000 1.383 280 F CB 0.000 39.058 39.000 0.097 0.000 1.145 280 F HN 0.000 nan 8.300 nan 0.000 0.574