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 2uyv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQNITYSWFV QGMIKATTDA WLKGWDERNG GNLTLRLDDA DIAPYHDNFH DATA SEQUENCE QQPRYIPLSQ PMPLLANTPF IVTGSGKFFR NVQLDPAANL GIVKVDSDGA DATA SEQUENCE GYHILWGLTN EAVPTSELPA HFLSHCERIK ATNGKDRVIM HCHATNLIAL DATA SEQUENCE TYVLENDTAV FTRQLWEGST ECLVVFPDGV GILPWMVPGT DAIGQATAQE DATA SEQUENCE MQKHSLVLWP FHGVFGSGPT LDETFGLIDT AEKSAQVLVK VYSMGGMKQT DATA SEQUENCE ISREELIALG KRFGVTPLAS ALAL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.275 176.300 -0.041 0.000 1.140 1 M CA 0.000 55.242 55.300 -0.097 0.000 0.988 1 M CB 0.000 32.489 32.600 -0.184 0.000 1.302 2 Q N 2.742 122.537 119.800 -0.007 0.000 2.540 2 Q HA 0.171 4.511 4.340 0.000 0.000 0.256 2 Q C -0.342 175.778 176.000 0.201 0.000 1.084 2 Q CA -0.014 55.814 55.803 0.042 0.000 0.956 2 Q CB 0.406 29.152 28.738 0.012 0.000 1.303 2 Q HN 0.734 nan 8.270 nan 0.000 0.509 3 N N 0.983 119.855 118.700 0.286 0.000 2.453 3 N HA -0.047 4.693 4.740 0.000 0.000 0.253 3 N C 0.634 176.224 175.510 0.134 0.000 1.252 3 N CA 0.088 53.298 53.050 0.266 0.000 0.917 3 N CB 0.701 39.372 38.487 0.307 0.000 1.117 3 N HN 0.853 nan 8.380 nan 0.000 0.442 4 I N 1.902 122.366 120.570 -0.175 0.000 2.454 4 I HA -0.274 3.896 4.170 0.000 0.000 0.254 4 I C 1.956 177.585 176.117 -0.813 0.000 1.156 4 I CA 1.388 62.136 61.300 -0.919 0.000 1.433 4 I CB -0.184 37.204 38.000 -1.020 0.000 1.082 4 I HN 0.755 nan 8.210 nan 0.000 0.432 5 T N -1.703 112.556 114.554 -0.492 0.000 2.849 5 T HA -0.256 4.094 4.350 0.000 0.000 0.270 5 T C 1.447 175.804 174.700 -0.571 0.000 1.066 5 T CA 1.397 63.200 62.100 -0.495 0.000 1.130 5 T CB -0.821 67.796 68.868 -0.419 0.000 0.864 5 T HN 0.504 nan 8.240 nan 0.000 0.481 6 Y N 2.814 122.942 120.300 -0.287 0.000 2.490 6 Y HA 0.293 4.843 4.550 0.000 0.000 0.281 6 Y C 1.769 177.491 175.900 -0.297 0.000 1.174 6 Y CA -0.259 57.712 58.100 -0.215 0.000 1.295 6 Y CB -0.291 38.107 38.460 -0.103 0.000 1.062 6 Y HN 0.308 nan 8.280 nan 0.000 0.522 7 S N 1.315 116.726 115.700 -0.481 0.000 2.573 7 S HA -0.125 4.345 4.470 0.000 0.000 0.277 7 S C 1.296 175.515 174.600 -0.635 0.000 1.346 7 S CA -0.494 57.282 58.200 -0.706 0.000 1.034 7 S CB 0.219 62.400 63.200 -1.698 0.000 0.879 7 S HN 0.641 nan 8.310 nan 0.000 0.528 8 W N 2.806 123.901 121.300 -0.342 0.000 2.342 8 W HA -0.197 4.463 4.660 0.000 0.000 0.297 8 W C 1.371 177.791 176.519 -0.166 0.000 1.213 8 W CA 1.119 58.365 57.345 -0.164 0.000 1.251 8 W CB -1.289 28.166 29.460 -0.009 0.000 1.136 8 W HN 0.832 nan 8.180 nan 0.000 0.526 9 F N 0.768 120.016 119.950 -1.171 0.000 2.206 9 F HA 0.029 4.556 4.527 0.000 0.000 0.298 9 F C 2.241 177.741 175.800 -0.500 0.000 1.090 9 F CA 0.980 58.340 58.000 -1.068 0.000 1.323 9 F CB -1.646 36.426 39.000 -1.547 0.000 1.028 9 F HN -0.246 nan 8.300 nan 0.000 0.492 10 V N 0.711 120.145 119.914 -0.800 0.000 2.358 10 V HA -0.220 3.900 4.120 0.000 0.000 0.246 10 V C 2.643 178.566 176.094 -0.286 0.000 1.047 10 V CA 1.829 63.849 62.300 -0.467 0.000 1.035 10 V CB -0.713 30.716 31.823 -0.656 0.000 0.658 10 V HN 0.355 nan 8.190 nan 0.000 0.452 11 Q N 0.236 119.859 119.800 -0.295 0.000 2.124 11 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 11 Q C 2.402 178.360 176.000 -0.070 0.000 0.977 11 Q CA 1.885 57.598 55.803 -0.149 0.000 0.850 11 Q CB -0.874 27.805 28.738 -0.098 0.000 0.901 11 Q HN 0.681 nan 8.270 nan 0.000 0.429 12 G N 0.532 109.322 108.800 -0.017 0.000 2.418 12 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 12 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 12 G C 1.449 176.352 174.900 0.004 0.000 1.158 12 G CA 0.654 45.787 45.100 0.055 0.000 0.771 12 G HN 0.173 nan 8.290 nan 0.000 0.545 13 M N 0.303 119.889 119.600 -0.023 0.000 2.117 13 M HA 0.067 4.547 4.480 0.000 0.000 0.262 13 M C 2.630 178.877 176.300 -0.088 0.000 1.065 13 M CA 0.955 56.229 55.300 -0.042 0.000 1.114 13 M CB -0.884 31.696 32.600 -0.033 0.000 1.361 13 M HN 0.239 nan 8.290 nan 0.000 0.408 14 I N -0.233 120.286 120.570 -0.086 0.000 2.179 14 I HA -0.325 3.845 4.170 0.000 0.000 0.242 14 I C 2.613 178.679 176.117 -0.086 0.000 1.088 14 I CA 1.235 62.482 61.300 -0.089 0.000 1.357 14 I CB -0.461 37.490 38.000 -0.082 0.000 1.051 14 I HN 0.327 nan 8.210 nan 0.000 0.409 15 K N 1.293 121.644 120.400 -0.081 0.000 2.009 15 K HA -0.228 4.092 4.320 0.000 0.000 0.210 15 K C 2.219 178.732 176.600 -0.145 0.000 1.049 15 K CA 1.729 57.956 56.287 -0.100 0.000 0.929 15 K CB -0.154 32.289 32.500 -0.095 0.000 0.714 15 K HN 0.291 nan 8.250 nan 0.000 0.440 16 A N 0.822 123.564 122.820 -0.129 0.000 1.858 16 A HA -0.191 4.129 4.320 0.000 0.000 0.216 16 A C 2.266 179.849 177.584 -0.002 0.000 1.190 16 A CA 2.646 54.624 52.037 -0.098 0.000 0.617 16 A CB -1.408 17.612 19.000 0.033 0.000 0.827 16 A HN 0.671 nan 8.150 nan 0.000 0.443 17 T N -3.196 111.267 114.554 -0.152 0.000 2.788 17 T HA -0.128 4.222 4.350 0.000 0.000 0.268 17 T C 1.784 176.502 174.700 0.031 0.000 1.044 17 T CA 2.114 64.012 62.100 -0.336 0.000 1.139 17 T CB -0.989 67.425 68.868 -0.756 0.000 0.867 17 T HN 0.344 nan 8.240 nan 0.000 0.454 18 T N 1.966 116.533 114.554 0.021 0.000 2.701 18 T HA -0.075 4.275 4.350 0.000 0.000 0.263 18 T C 1.736 176.530 174.700 0.157 0.000 1.040 18 T CA 1.409 63.584 62.100 0.124 0.000 1.147 18 T CB -0.610 68.285 68.868 0.046 0.000 0.865 18 T HN 0.393 nan 8.240 nan 0.000 0.426 19 D N 1.520 121.935 120.400 0.025 0.000 2.123 19 D HA -0.060 4.580 4.640 0.000 0.000 0.196 19 D C 2.327 178.675 176.300 0.081 0.000 0.992 19 D CA 1.321 55.301 54.000 -0.033 0.000 0.833 19 D CB -0.507 40.085 40.800 -0.346 0.000 0.954 19 D HN 0.403 nan 8.370 nan 0.000 0.455 20 A N 0.964 123.969 122.820 0.307 0.000 1.902 20 A HA -0.169 4.151 4.320 0.000 0.000 0.217 20 A C 2.153 179.832 177.584 0.158 0.000 1.181 20 A CA 1.344 53.558 52.037 0.294 0.000 0.623 20 A CB -1.196 18.220 19.000 0.693 0.000 0.818 20 A HN 0.538 nan 8.150 nan 0.000 0.443 21 W N 0.635 122.022 121.300 0.144 0.000 2.358 21 W HA -0.138 4.522 4.660 0.000 0.000 0.303 21 W C 1.381 177.889 176.519 -0.019 0.000 1.208 21 W CA 1.488 58.888 57.345 0.093 0.000 1.274 21 W CB -0.388 29.152 29.460 0.134 0.000 1.138 21 W HN 0.274 nan 8.180 nan 0.000 0.515 22 L N 1.217 122.289 121.223 -0.251 0.000 2.275 22 L HA -0.192 4.148 4.340 0.000 0.000 0.215 22 L C 2.542 179.145 176.870 -0.445 0.000 1.119 22 L CA 0.971 55.570 54.840 -0.402 0.000 0.790 22 L CB -0.614 41.366 42.059 -0.132 0.000 0.919 22 L HN -0.160 nan 8.230 nan 0.000 0.443 23 K N -0.027 120.059 120.400 -0.523 0.000 2.305 23 K HA 0.074 4.394 4.320 0.000 0.000 0.199 23 K C 1.367 177.609 176.600 -0.596 0.000 1.047 23 K CA 0.944 56.781 56.287 -0.748 0.000 0.976 23 K CB 0.121 31.611 32.500 -1.682 0.000 0.765 23 K HN 0.361 nan 8.250 nan 0.000 0.474 24 G N 0.398 108.915 108.800 -0.473 0.000 2.131 24 G HA2 -0.138 3.822 3.960 0.000 0.000 0.223 24 G HA3 -0.138 3.822 3.960 0.000 0.000 0.223 24 G C 0.226 175.177 174.900 0.086 0.000 0.990 24 G CA 0.038 44.993 45.100 -0.241 0.000 0.671 24 G HN 0.175 nan 8.290 nan 0.000 0.521 25 W N 0.737 121.998 121.300 -0.066 0.000 3.211 25 W HA 0.435 5.095 4.660 0.000 0.000 0.292 25 W C 0.139 176.577 176.519 -0.134 0.000 1.268 25 W CA 0.093 57.403 57.345 -0.058 0.000 1.702 25 W CB 0.008 29.427 29.460 -0.067 0.000 1.092 25 W HN 0.338 nan 8.180 nan 0.000 0.643 26 D N 0.898 121.368 120.400 0.116 0.000 2.656 26 D HA -0.011 4.629 4.640 0.000 0.000 0.303 26 D C 0.220 176.561 176.300 0.069 0.000 1.199 26 D CA -0.124 53.819 54.000 -0.095 0.000 0.797 26 D CB 0.520 41.160 40.800 -0.266 0.000 1.170 26 D HN -0.119 nan 8.370 nan 0.000 0.509 27 E N 1.091 121.326 120.200 0.059 0.000 2.418 27 E HA 0.110 4.460 4.350 0.000 0.000 0.261 27 E C 0.930 177.446 176.600 -0.139 0.000 1.070 27 E CA -0.295 56.175 56.400 0.117 0.000 0.931 27 E CB 1.459 31.221 29.700 0.105 0.000 0.954 27 E HN 0.320 nan 8.360 nan 0.000 0.439 28 R N 1.816 122.148 120.500 -0.280 0.000 3.793 28 R HA -0.335 4.005 4.340 0.000 0.000 0.464 28 R C 0.807 176.247 176.300 -1.434 0.000 0.241 28 R CA 2.624 58.162 56.100 -0.937 0.000 1.464 28 R CB -1.492 28.563 30.300 -0.407 0.000 0.954 28 R HN 0.999 nan 8.270 nan 0.000 0.583 29 N N 0.197 118.382 118.700 -0.859 0.000 2.273 29 N HA 0.167 4.907 4.740 0.000 0.000 0.231 29 N C 0.231 175.558 175.510 -0.303 0.000 1.134 29 N CA 0.052 52.821 53.050 -0.467 0.000 0.856 29 N CB 0.942 39.350 38.487 -0.132 0.000 1.068 29 N HN 0.484 nan 8.380 nan 0.000 0.510 30 G N 0.376 108.947 108.800 -0.382 0.000 2.398 30 G HA2 0.453 4.413 3.960 0.000 0.000 0.246 30 G HA3 0.453 4.413 3.960 0.000 0.000 0.246 30 G C 0.577 174.994 174.900 -0.805 0.000 1.289 30 G CA 0.413 45.218 45.100 -0.492 0.000 0.869 30 G HN 0.467 nan 8.290 nan 0.000 0.543 31 G N 1.453 109.892 108.800 -0.601 0.000 2.707 31 G HA2 0.327 4.287 3.960 0.000 0.000 0.686 31 G HA3 0.327 4.287 3.960 0.000 0.000 0.686 31 G C -0.673 174.120 174.900 -0.177 0.000 1.315 31 G CA -0.131 44.604 45.100 -0.608 0.000 0.832 31 G HN 2.102 nan 8.290 nan 0.000 0.573 32 N N -1.365 117.449 118.700 0.190 0.000 2.961 32 N HA 0.752 5.492 4.740 0.000 0.000 0.245 32 N C -1.370 174.385 175.510 0.407 0.000 1.404 32 N CA -0.874 52.407 53.050 0.385 0.000 0.880 32 N CB 1.604 40.186 38.487 0.158 0.000 1.461 32 N HN 1.133 nan 8.380 nan 0.000 0.510 33 L N 0.205 121.591 121.223 0.271 0.000 2.493 33 L HA 0.750 5.090 4.340 0.000 0.000 0.265 33 L C -1.319 175.663 176.870 0.186 0.000 0.954 33 L CA -0.404 54.572 54.840 0.227 0.000 0.844 33 L CB 2.141 44.267 42.059 0.112 0.000 1.302 33 L HN 1.055 nan 8.230 nan 0.000 0.405 34 T N 1.669 116.410 114.554 0.312 0.000 2.886 34 T HA 0.649 4.999 4.350 0.000 0.000 0.292 34 T C -1.138 173.833 174.700 0.451 0.000 1.012 34 T CA -0.668 61.651 62.100 0.366 0.000 0.982 34 T CB 2.096 71.257 68.868 0.488 0.000 1.018 34 T HN 0.360 nan 8.240 nan 0.000 0.451 35 L N 2.111 123.556 121.223 0.369 0.000 2.381 35 L HA 0.670 5.010 4.340 0.000 0.000 0.274 35 L C -0.109 176.846 176.870 0.141 0.000 0.988 35 L CA -0.921 54.086 54.840 0.279 0.000 0.824 35 L CB 1.909 44.072 42.059 0.173 0.000 1.263 35 L HN 0.893 nan 8.230 nan 0.000 0.410 36 R N 5.069 125.547 120.500 -0.036 0.000 2.267 36 R HA 0.613 4.953 4.340 0.000 0.000 0.319 36 R C -1.223 174.872 176.300 -0.343 0.000 1.067 36 R CA -0.301 55.444 56.100 -0.591 0.000 0.936 36 R CB 0.369 30.296 30.300 -0.621 0.000 1.006 36 R HN 0.822 nan 8.270 nan 0.000 0.452 37 L N 2.296 123.257 121.223 -0.436 0.000 2.347 37 L HA 0.493 4.833 4.340 0.000 0.000 0.268 37 L C -0.251 176.475 176.870 -0.240 0.000 1.019 37 L CA -1.169 53.505 54.840 -0.277 0.000 0.806 37 L CB 1.425 43.219 42.059 -0.441 0.000 1.339 37 L HN 0.586 nan 8.230 nan 0.000 0.463 38 D N -0.861 119.464 120.400 -0.125 0.000 2.269 38 D HA 0.147 4.787 4.640 0.000 0.000 0.244 38 D C 0.242 176.501 176.300 -0.068 0.000 0.992 38 D CA -0.434 53.518 54.000 -0.080 0.000 0.894 38 D CB 1.723 42.518 40.800 -0.008 0.000 1.248 38 D HN 0.387 nan 8.370 nan 0.000 0.468 39 D N 0.938 121.311 120.400 -0.044 0.000 2.149 39 D HA -0.158 4.482 4.640 0.000 0.000 0.198 39 D C 1.670 177.995 176.300 0.042 0.000 0.990 39 D CA 1.048 55.044 54.000 -0.007 0.000 0.839 39 D CB 0.107 40.909 40.800 0.004 0.000 0.948 39 D HN 0.455 nan 8.370 nan 0.000 0.460 40 A N 1.103 123.951 122.820 0.047 0.000 2.076 40 A HA -0.193 4.128 4.320 0.000 0.000 0.220 40 A C 1.794 179.459 177.584 0.136 0.000 1.160 40 A CA 1.447 53.532 52.037 0.080 0.000 0.653 40 A CB -0.193 18.848 19.000 0.069 0.000 0.801 40 A HN 0.086 nan 8.150 nan 0.000 0.455 41 D N 0.197 120.675 120.400 0.129 0.000 2.097 41 D HA -0.114 4.526 4.640 0.000 0.000 0.197 41 D C 1.876 178.338 176.300 0.270 0.000 0.984 41 D CA 1.822 55.949 54.000 0.212 0.000 0.826 41 D CB -0.289 40.510 40.800 -0.002 0.000 0.973 41 D HN 0.746 nan 8.370 nan 0.000 0.460 42 I N -2.132 118.519 120.570 0.135 0.000 3.728 42 I HA 0.265 4.435 4.170 0.000 0.000 0.307 42 I C 2.136 178.526 176.117 0.455 0.000 1.276 42 I CA 0.031 61.552 61.300 0.367 0.000 1.285 42 I CB 0.040 38.162 38.000 0.204 0.000 1.038 42 I HN -0.235 nan 8.210 nan 0.000 0.445 43 A N 2.856 125.833 122.820 0.263 0.000 1.873 43 A HA -0.077 4.243 4.320 0.000 0.000 0.218 43 A C 0.180 177.828 177.584 0.105 0.000 1.193 43 A CA 1.856 54.010 52.037 0.195 0.000 0.629 43 A CB -2.066 17.002 19.000 0.114 0.000 0.826 43 A HN 0.406 nan 8.150 nan 0.000 0.447 44 P HA -0.096 nan 4.420 nan 0.000 0.231 44 P C -0.197 176.705 177.300 -0.664 0.000 1.158 44 P CA 0.875 63.778 63.100 -0.328 0.000 0.763 44 P CB -0.174 31.232 31.700 -0.490 0.000 0.805 45 Y N -2.421 117.749 120.300 -0.217 0.000 2.756 45 Y HA 0.121 4.671 4.550 0.000 0.000 0.300 45 Y C 1.867 177.089 175.900 -1.130 0.000 1.113 45 Y CA -0.485 57.306 58.100 -0.515 0.000 1.291 45 Y CB -1.260 37.011 38.460 -0.316 0.000 1.175 45 Y HN 0.228 nan 8.280 nan 0.000 0.534 46 H N -2.041 116.578 119.070 -0.752 0.000 2.422 46 H HA -0.188 4.368 4.556 0.000 0.000 0.298 46 H C 1.626 176.673 175.328 -0.468 0.000 1.098 46 H CA 1.879 57.454 56.048 -0.788 0.000 1.315 46 H CB -0.068 29.561 29.762 -0.222 0.000 1.382 46 H HN 0.280 nan 8.280 nan 0.000 0.523 47 D N 0.482 120.485 120.400 -0.662 0.000 2.178 47 D HA -0.149 4.491 4.640 0.000 0.000 0.201 47 D C 1.342 177.584 176.300 -0.097 0.000 0.980 47 D CA 1.363 55.200 54.000 -0.271 0.000 0.842 47 D CB -0.348 40.277 40.800 -0.293 0.000 0.948 47 D HN 0.614 nan 8.370 nan 0.000 0.472 48 N N -1.388 117.231 118.700 -0.135 0.000 2.463 48 N HA 0.027 4.767 4.740 0.000 0.000 0.181 48 N C -0.225 175.509 175.510 0.374 0.000 1.078 48 N CA -0.314 52.810 53.050 0.123 0.000 0.902 48 N CB 0.139 38.706 38.487 0.132 0.000 0.970 48 N HN 0.050 nan 8.380 nan 0.000 0.451 49 F N 1.154 121.245 119.950 0.235 0.000 2.480 49 F HA 0.104 4.631 4.527 0.000 0.000 0.319 49 F C 1.209 177.174 175.800 0.275 0.000 1.230 49 F CA -0.974 57.165 58.000 0.232 0.000 1.285 49 F CB -0.088 39.026 39.000 0.191 0.000 1.208 49 F HN 0.002 nan 8.300 nan 0.000 0.579 50 H N 1.088 120.388 119.070 0.383 0.000 2.690 50 H HA 0.074 4.630 4.556 0.000 0.000 0.314 50 H C 0.872 176.320 175.328 0.199 0.000 1.069 50 H CA -0.416 55.763 56.048 0.218 0.000 1.436 50 H CB 1.010 30.861 29.762 0.149 0.000 1.462 50 H HN 0.544 nan 8.280 nan 0.000 0.511 51 Q N 2.131 122.089 119.800 0.264 0.000 2.045 51 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 51 Q C 0.224 176.324 176.000 0.166 0.000 0.991 51 Q CA 1.082 56.996 55.803 0.185 0.000 0.851 51 Q CB 0.112 28.922 28.738 0.121 0.000 0.911 51 Q HN 0.574 nan 8.270 nan 0.000 0.418 52 Q N 1.006 120.894 119.800 0.147 0.000 2.788 52 Q HA 0.320 4.660 4.340 0.000 0.000 0.278 52 Q C -2.333 173.776 176.000 0.182 0.000 1.126 52 Q CA -1.663 54.222 55.803 0.136 0.000 1.017 52 Q CB 0.942 29.733 28.738 0.088 0.000 1.219 52 Q HN 0.197 nan 8.270 nan 0.000 0.503 53 P HA -0.097 nan 4.420 nan 0.000 0.261 53 P C -0.151 177.319 177.300 0.283 0.000 1.165 53 P CA 0.578 63.851 63.100 0.289 0.000 0.759 53 P CB 0.531 32.400 31.700 0.283 0.000 0.772 54 R N 2.158 122.792 120.500 0.223 0.000 2.582 54 R HA 0.348 4.688 4.340 0.000 0.000 0.271 54 R C -0.337 176.004 176.300 0.068 0.000 1.078 54 R CA -0.132 56.048 56.100 0.133 0.000 1.127 54 R CB 0.297 30.650 30.300 0.088 0.000 1.038 54 R HN 0.471 nan 8.270 nan 0.000 0.500 55 Y N 2.023 122.217 120.300 -0.177 0.000 2.393 55 Y HA 0.522 5.072 4.550 0.000 0.000 0.341 55 Y C -0.911 174.780 175.900 -0.348 0.000 0.988 55 Y CA -0.932 56.918 58.100 -0.417 0.000 1.078 55 Y CB 1.123 39.281 38.460 -0.503 0.000 1.203 55 Y HN 0.409 nan 8.280 nan 0.000 0.453 56 I N 8.141 127.932 120.570 -1.298 0.000 2.478 56 I HA 0.344 4.514 4.170 0.000 0.000 0.287 56 I C -2.645 172.741 176.117 -1.218 0.000 1.042 56 I CA -2.251 58.442 61.300 -1.011 0.000 1.067 56 I CB 2.316 39.794 38.000 -0.871 0.000 1.233 56 I HN 0.474 nan 8.210 nan 0.000 0.431 57 P HA 0.149 nan 4.420 nan 0.000 0.276 57 P C -0.792 176.384 177.300 -0.207 0.000 1.230 57 P CA -0.376 62.556 63.100 -0.282 0.000 0.776 57 P CB 0.662 32.342 31.700 -0.033 0.000 0.888 58 L N 3.196 124.369 121.223 -0.083 0.000 2.265 58 L HA 0.190 4.530 4.340 0.000 0.000 0.288 58 L C 1.700 178.598 176.870 0.046 0.000 1.058 58 L CA 0.580 55.446 54.840 0.042 0.000 0.809 58 L CB 0.299 42.449 42.059 0.152 0.000 1.179 58 L HN 0.355 nan 8.230 nan 0.000 0.429 59 S N 3.105 118.829 115.700 0.040 0.000 2.389 59 S HA -0.219 4.251 4.470 0.000 0.000 0.229 59 S C 0.848 175.476 174.600 0.047 0.000 1.048 59 S CA 1.408 59.628 58.200 0.033 0.000 1.117 59 S CB -0.066 63.150 63.200 0.027 0.000 1.020 59 S HN 0.744 nan 8.310 nan 0.000 0.430 60 Q N 1.756 121.595 119.800 0.065 0.000 2.314 60 Q HA 0.388 4.728 4.340 0.000 0.000 0.259 60 Q C -2.804 173.249 176.000 0.088 0.000 0.951 60 Q CA -2.497 53.347 55.803 0.067 0.000 0.909 60 Q CB 1.332 30.109 28.738 0.065 0.000 1.236 60 Q HN 0.210 nan 8.270 nan 0.000 0.444 61 P HA 0.034 nan 4.420 nan 0.000 0.268 61 P C -0.892 176.450 177.300 0.070 0.000 1.204 61 P CA 0.300 63.445 63.100 0.075 0.000 0.768 61 P CB 0.502 32.238 31.700 0.061 0.000 0.842 62 M N 5.325 124.961 119.600 0.061 0.000 2.480 62 M HA 0.222 4.702 4.480 0.000 0.000 0.320 62 M C -1.874 174.435 176.300 0.016 0.000 1.141 62 M CA -2.392 52.927 55.300 0.032 0.000 1.102 62 M CB 1.137 33.723 32.600 -0.023 0.000 1.249 62 M HN 0.148 nan 8.290 nan 0.000 0.446 63 P HA -0.113 nan 4.420 nan 0.000 0.217 63 P C 1.511 178.821 177.300 0.016 0.000 1.150 63 P CA 0.853 63.968 63.100 0.025 0.000 0.832 63 P CB 0.328 32.045 31.700 0.028 0.000 0.787 64 L N -1.221 120.012 121.223 0.017 0.000 2.456 64 L HA 0.006 4.346 4.340 0.000 0.000 0.224 64 L C 1.698 178.570 176.870 0.003 0.000 1.148 64 L CA 1.371 56.220 54.840 0.015 0.000 0.825 64 L CB -0.825 41.251 42.059 0.027 0.000 0.937 64 L HN -0.124 nan 8.230 nan 0.000 0.450 65 L N -0.421 120.792 121.223 -0.017 0.000 2.769 65 L HA 0.371 4.711 4.340 0.000 0.000 0.240 65 L C 0.991 177.845 176.870 -0.027 0.000 1.163 65 L CA -0.368 54.448 54.840 -0.041 0.000 0.962 65 L CB -0.506 41.462 42.059 -0.152 0.000 1.258 65 L HN 0.139 nan 8.230 nan 0.000 0.513 66 A N 0.570 123.388 122.820 -0.004 0.000 2.567 66 A HA 0.017 4.337 4.320 0.000 0.000 0.240 66 A C 1.020 178.613 177.584 0.014 0.000 1.053 66 A CA 0.189 52.237 52.037 0.018 0.000 0.755 66 A CB -0.134 18.880 19.000 0.023 0.000 0.978 66 A HN 0.628 nan 8.150 nan 0.000 0.507 67 N N 0.108 118.829 118.700 0.036 0.000 2.714 67 N HA -0.140 4.600 4.740 0.000 0.000 0.250 67 N C -0.356 175.149 175.510 -0.008 0.000 1.117 67 N CA 1.738 54.803 53.050 0.025 0.000 0.719 67 N CB -1.354 37.139 38.487 0.011 0.000 1.081 67 N HN 0.747 nan 8.380 nan 0.000 0.557 68 T N 1.971 116.519 114.554 -0.009 0.000 2.749 68 T HA 0.387 4.737 4.350 0.000 0.000 0.287 68 T C -2.211 172.449 174.700 -0.065 0.000 0.970 68 T CA -1.001 61.043 62.100 -0.093 0.000 0.980 68 T CB 2.594 71.384 68.868 -0.131 0.000 0.924 68 T HN 0.028 nan 8.240 nan 0.000 0.456 69 P HA 0.595 nan 4.420 nan 0.000 0.292 69 P C -1.310 175.809 177.300 -0.302 0.000 1.283 69 P CA -0.616 62.411 63.100 -0.122 0.000 0.835 69 P CB 0.922 32.526 31.700 -0.160 0.000 1.017 70 F N 1.175 121.055 119.950 -0.117 0.000 2.599 70 F HA 0.521 5.048 4.527 0.000 0.000 0.311 70 F C 0.194 175.935 175.800 -0.098 0.000 1.076 70 F CA -1.028 56.914 58.000 -0.097 0.000 0.937 70 F CB 1.960 40.957 39.000 -0.004 0.000 1.282 70 F HN 0.147 nan 8.300 nan 0.000 0.460 71 I N 3.797 124.436 120.570 0.114 0.000 2.404 71 I HA 0.751 4.921 4.170 0.000 0.000 0.293 71 I C -1.248 174.940 176.117 0.118 0.000 0.992 71 I CA -0.729 60.617 61.300 0.077 0.000 1.149 71 I CB 0.972 38.985 38.000 0.021 0.000 1.315 71 I HN 0.486 nan 8.210 nan 0.000 0.446 72 V N 2.759 122.723 119.914 0.083 0.000 3.102 72 V HA 0.706 4.826 4.120 0.000 0.000 0.312 72 V C -0.116 175.992 176.094 0.024 0.000 1.135 72 V CA -0.407 61.912 62.300 0.031 0.000 1.022 72 V CB 1.546 33.323 31.823 -0.076 0.000 1.056 72 V HN 0.783 nan 8.190 nan 0.000 0.436 73 T N 0.426 114.985 114.554 0.009 0.000 2.909 73 T HA 0.707 5.057 4.350 0.000 0.000 0.289 73 T C 0.541 175.256 174.700 0.026 0.000 1.005 73 T CA 0.156 62.277 62.100 0.034 0.000 1.084 73 T CB 1.033 69.960 68.868 0.098 0.000 0.975 73 T HN 1.579 nan 8.240 nan 0.000 0.509 74 G N 0.551 109.378 108.800 0.045 0.000 2.537 74 G HA2 0.434 4.394 3.960 0.000 0.000 0.273 74 G HA3 0.434 4.394 3.960 0.000 0.000 0.273 74 G C -0.103 174.831 174.900 0.055 0.000 1.189 74 G CA -0.765 44.355 45.100 0.033 0.000 0.881 74 G HN 0.880 nan 8.290 nan 0.000 0.535 75 S N -0.845 114.878 115.700 0.038 0.000 2.548 75 S HA 0.442 4.912 4.470 0.000 0.000 0.277 75 S C 1.561 176.208 174.600 0.077 0.000 1.315 75 S CA 0.925 59.156 58.200 0.050 0.000 1.050 75 S CB 0.323 63.542 63.200 0.031 0.000 0.918 75 S HN 2.173 nan 8.310 nan 0.000 0.497 76 G N 3.564 112.425 108.800 0.102 0.000 2.189 76 G HA2 -0.210 3.750 3.960 0.000 0.000 0.267 76 G HA3 -0.210 3.750 3.960 0.000 0.000 0.267 76 G C -0.022 175.017 174.900 0.233 0.000 0.975 76 G CA 0.380 45.568 45.100 0.146 0.000 0.644 76 G HN 0.650 nan 8.290 nan 0.000 0.537 77 K N -0.048 120.477 120.400 0.208 0.000 2.185 77 K HA 0.548 4.868 4.320 0.000 0.000 0.271 77 K C -0.132 176.722 176.600 0.424 0.000 1.013 77 K CA -0.723 55.722 56.287 0.263 0.000 0.943 77 K CB 0.502 33.099 32.500 0.161 0.000 0.998 77 K HN 0.032 nan 8.250 nan 0.000 0.468 78 F N 2.163 122.142 119.950 0.047 0.000 2.411 78 F HA 0.158 4.685 4.527 0.000 0.000 0.350 78 F C 1.445 177.323 175.800 0.130 0.000 1.114 78 F CA -1.161 56.865 58.000 0.043 0.000 1.135 78 F CB 0.150 39.104 39.000 -0.077 0.000 1.120 78 F HN 0.403 nan 8.300 nan 0.000 0.495 79 F N 1.803 121.787 119.950 0.058 0.000 2.154 79 F HA -0.202 4.325 4.527 0.000 0.000 0.301 79 F C 2.511 178.285 175.800 -0.044 0.000 1.087 79 F CA 1.297 59.325 58.000 0.047 0.000 1.274 79 F CB -0.424 38.644 39.000 0.113 0.000 1.009 79 F HN 0.465 nan 8.300 nan 0.000 0.485 80 R N 0.661 121.127 120.500 -0.056 0.000 2.152 80 R HA -0.145 4.195 4.340 0.000 0.000 0.232 80 R C 1.331 177.455 176.300 -0.293 0.000 1.117 80 R CA 1.252 57.008 56.100 -0.574 0.000 0.981 80 R CB -0.419 29.069 30.300 -1.353 0.000 0.870 80 R HN 0.268 nan 8.270 nan 0.000 0.451 81 N N -0.051 118.579 118.700 -0.116 0.000 2.373 81 N HA -0.038 4.702 4.740 0.000 0.000 0.181 81 N C 1.711 177.184 175.510 -0.062 0.000 1.082 81 N CA 0.321 53.312 53.050 -0.098 0.000 0.885 81 N CB 0.097 38.528 38.487 -0.093 0.000 0.977 81 N HN -0.037 nan 8.380 nan 0.000 0.462 82 V N 2.566 122.456 119.914 -0.039 0.000 2.317 82 V HA -0.312 3.808 4.120 0.000 0.000 0.251 82 V C 2.607 178.669 176.094 -0.052 0.000 1.065 82 V CA 2.184 64.456 62.300 -0.046 0.000 1.049 82 V CB -0.708 31.062 31.823 -0.087 0.000 0.651 82 V HN 0.533 nan 8.190 nan 0.000 0.450 83 Q N -0.320 119.446 119.800 -0.058 0.000 2.297 83 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 83 Q C 2.002 177.970 176.000 -0.053 0.000 0.962 83 Q CA 1.557 57.329 55.803 -0.053 0.000 0.879 83 Q CB -0.311 28.402 28.738 -0.041 0.000 0.947 83 Q HN 0.588 nan 8.270 nan 0.000 0.462 84 L N 0.083 121.270 121.223 -0.060 0.000 2.418 84 L HA 0.128 4.468 4.340 0.000 0.000 0.218 84 L C 0.248 177.086 176.870 -0.055 0.000 1.125 84 L CA 0.325 55.130 54.840 -0.058 0.000 0.835 84 L CB 0.366 42.382 42.059 -0.071 0.000 0.953 84 L HN 0.196 nan 8.230 nan 0.000 0.454 85 D N -1.754 118.614 120.400 -0.053 0.000 2.668 85 D HA 0.108 4.748 4.640 0.000 0.000 0.234 85 D C -2.125 174.151 176.300 -0.040 0.000 1.349 85 D CA -1.016 52.953 54.000 -0.050 0.000 0.889 85 D CB 0.970 41.732 40.800 -0.062 0.000 1.520 85 D HN -0.244 nan 8.370 nan 0.000 0.521 86 P HA -0.151 nan 4.420 nan 0.000 0.215 86 P C 1.314 178.634 177.300 0.035 0.000 1.163 86 P CA 2.044 65.180 63.100 0.061 0.000 0.894 86 P CB 0.312 32.084 31.700 0.120 0.000 0.791 87 A N -0.426 122.337 122.820 -0.095 0.000 1.972 87 A HA -0.116 4.204 4.320 0.000 0.000 0.219 87 A C 2.290 179.658 177.584 -0.359 0.000 1.169 87 A CA 2.077 53.783 52.037 -0.552 0.000 0.635 87 A CB -1.548 17.131 19.000 -0.535 0.000 0.810 87 A HN 0.219 nan 8.150 nan 0.000 0.446 88 A N -0.309 122.401 122.820 -0.183 0.000 1.968 88 A HA -0.082 4.238 4.320 0.000 0.000 0.217 88 A C 1.844 179.377 177.584 -0.085 0.000 1.169 88 A CA 1.400 53.361 52.037 -0.127 0.000 0.638 88 A CB -0.306 18.638 19.000 -0.093 0.000 0.812 88 A HN 0.574 nan 8.150 nan 0.000 0.446 89 N N -0.991 117.674 118.700 -0.058 0.000 2.322 89 N HA 0.230 4.970 4.740 0.000 0.000 0.181 89 N C 0.024 175.540 175.510 0.009 0.000 1.088 89 N CA 0.257 53.301 53.050 -0.011 0.000 0.885 89 N CB 0.500 38.990 38.487 0.005 0.000 1.013 89 N HN 0.352 nan 8.380 nan 0.000 0.472 90 L N -0.323 120.910 121.223 0.017 0.000 2.303 90 L HA 0.730 5.070 4.340 0.000 0.000 0.266 90 L C 0.218 177.150 176.870 0.104 0.000 1.011 90 L CA -0.986 53.914 54.840 0.101 0.000 0.818 90 L CB 2.195 44.386 42.059 0.220 0.000 1.326 90 L HN -0.114 nan 8.230 nan 0.000 0.435 91 G N 0.963 109.869 108.800 0.177 0.000 2.733 91 G HA2 0.657 4.617 3.960 0.000 0.000 0.297 91 G HA3 0.657 4.617 3.960 0.000 0.000 0.297 91 G C -1.536 173.509 174.900 0.241 0.000 1.422 91 G CA -0.427 44.785 45.100 0.187 0.000 0.942 91 G HN 0.378 nan 8.290 nan 0.000 0.510 92 I N 1.717 122.467 120.570 0.300 0.000 2.339 92 I HA 0.447 4.617 4.170 0.000 0.000 0.290 92 I C 0.191 176.355 176.117 0.078 0.000 0.994 92 I CA -0.988 60.401 61.300 0.150 0.000 1.191 92 I CB 1.700 39.764 38.000 0.106 0.000 1.343 92 I HN 0.388 nan 8.210 nan 0.000 0.458 93 V N 3.296 123.247 119.914 0.062 0.000 2.864 93 V HA 0.646 4.766 4.120 0.000 0.000 0.314 93 V C -0.679 175.491 176.094 0.126 0.000 1.073 93 V CA -0.854 61.496 62.300 0.083 0.000 0.956 93 V CB 1.955 33.717 31.823 -0.102 0.000 1.023 93 V HN 0.767 nan 8.190 nan 0.000 0.435 94 K N 2.698 123.211 120.400 0.188 0.000 2.545 94 K HA 0.653 4.973 4.320 0.000 0.000 0.252 94 K C -1.256 175.509 176.600 0.275 0.000 0.948 94 K CA -0.629 55.761 56.287 0.172 0.000 0.827 94 K CB 2.136 34.678 32.500 0.072 0.000 1.128 94 K HN 0.750 nan 8.250 nan 0.000 0.429 95 V N 4.022 124.074 119.914 0.230 0.000 2.740 95 V HA -0.044 4.076 4.120 0.000 0.000 0.303 95 V C 0.296 176.514 176.094 0.207 0.000 1.054 95 V CA -0.161 62.274 62.300 0.225 0.000 1.106 95 V CB 0.653 32.521 31.823 0.074 0.000 0.957 95 V HN 0.918 nan 8.190 nan 0.000 0.486 96 D N 2.833 123.392 120.400 0.264 0.000 2.377 96 D HA 0.088 4.728 4.640 0.000 0.000 0.245 96 D C 1.400 177.776 176.300 0.127 0.000 1.196 96 D CA 0.092 54.225 54.000 0.223 0.000 0.962 96 D CB 0.436 41.421 40.800 0.307 0.000 1.127 96 D HN 0.518 nan 8.370 nan 0.000 0.471 97 S N -0.324 115.429 115.700 0.088 0.000 2.428 97 S HA -0.288 4.182 4.470 0.000 0.000 0.240 97 S C 0.821 175.452 174.600 0.052 0.000 1.036 97 S CA 1.486 59.719 58.200 0.054 0.000 1.009 97 S CB -0.653 62.570 63.200 0.037 0.000 0.803 97 S HN 0.725 nan 8.310 nan 0.000 0.486 98 D N -0.497 119.944 120.400 0.069 0.000 2.501 98 D HA 0.275 4.915 4.640 0.000 0.000 0.224 98 D C 1.159 177.499 176.300 0.067 0.000 1.202 98 D CA 0.266 54.301 54.000 0.058 0.000 0.829 98 D CB -0.401 40.431 40.800 0.053 0.000 1.023 98 D HN 0.556 nan 8.370 nan 0.000 0.499 99 G N 1.055 109.902 108.800 0.079 0.000 2.258 99 G HA2 -0.338 3.622 3.960 0.000 0.000 0.274 99 G HA3 -0.338 3.622 3.960 0.000 0.000 0.274 99 G C 1.074 176.032 174.900 0.097 0.000 1.021 99 G CA 0.478 45.621 45.100 0.072 0.000 0.798 99 G HN 0.640 nan 8.290 nan 0.000 0.507 100 A N -1.325 121.573 122.820 0.129 0.000 2.021 100 A HA 0.634 4.954 4.320 0.000 0.000 0.216 100 A C 1.694 179.365 177.584 0.145 0.000 1.163 100 A CA 1.847 53.966 52.037 0.137 0.000 0.676 100 A CB 0.140 19.229 19.000 0.149 0.000 0.818 100 A HN 2.132 nan 8.150 nan 0.000 0.453 101 G N -2.458 106.442 108.800 0.167 0.000 2.494 101 G HA2 0.504 4.464 3.960 0.000 0.000 0.308 101 G HA3 0.504 4.464 3.960 0.000 0.000 0.308 101 G C -1.206 173.694 174.900 0.000 0.000 1.263 101 G CA -0.040 45.007 45.100 -0.088 0.000 0.840 101 G HN 0.825 nan 8.290 nan 0.000 0.479 102 Y N -1.810 118.291 120.300 -0.333 0.000 2.625 102 Y HA 0.826 5.376 4.550 0.000 0.000 0.338 102 Y C -1.122 174.661 175.900 -0.195 0.000 1.123 102 Y CA -1.465 56.597 58.100 -0.064 0.000 1.046 102 Y CB 1.154 39.644 38.460 0.050 0.000 1.299 102 Y HN 0.608 nan 8.280 nan 0.000 0.464 103 H N 1.559 120.788 119.070 0.264 0.000 2.457 103 H HA 0.523 5.079 4.556 0.000 0.000 0.335 103 H C -0.704 174.754 175.328 0.216 0.000 1.115 103 H CA -0.865 55.312 56.048 0.216 0.000 1.219 103 H CB 1.706 31.590 29.762 0.203 0.000 1.471 103 H HN 0.687 nan 8.280 nan 0.000 0.491 104 I N 4.943 125.679 120.570 0.277 0.000 2.278 104 I HA -0.021 4.149 4.170 0.000 0.000 0.296 104 I C 0.766 176.958 176.117 0.125 0.000 1.121 104 I CA 0.163 61.585 61.300 0.204 0.000 1.267 104 I CB 0.321 38.435 38.000 0.190 0.000 1.447 104 I HN 0.576 nan 8.210 nan 0.000 0.509 105 L N 5.197 126.428 121.223 0.013 0.000 2.179 105 L HA 0.043 4.383 4.340 0.000 0.000 0.208 105 L C 0.418 177.159 176.870 -0.214 0.000 1.096 105 L CA 0.848 55.592 54.840 -0.159 0.000 0.779 105 L CB -0.123 41.637 42.059 -0.499 0.000 0.922 105 L HN 0.598 nan 8.230 nan 0.000 0.443 106 W N -0.821 120.233 121.300 -0.411 0.000 3.213 106 W HA 0.491 5.151 4.660 0.000 0.000 0.318 106 W C 0.285 176.646 176.519 -0.264 0.000 1.248 106 W CA 0.215 57.278 57.345 -0.470 0.000 1.187 106 W CB 0.953 30.355 29.460 -0.096 0.000 1.403 106 W HN 0.118 nan 8.180 nan 0.000 0.556 107 G N 2.374 110.399 108.800 -1.291 0.000 2.645 107 G HA2 -0.104 3.856 3.960 0.000 0.000 0.246 107 G HA3 -0.104 3.856 3.960 0.000 0.000 0.246 107 G C -0.281 174.422 174.900 -0.330 0.000 1.322 107 G CA -0.019 44.422 45.100 -1.098 0.000 0.898 107 G HN 1.824 nan 8.290 nan 0.000 0.573 108 L N -0.589 120.493 121.223 -0.235 0.000 3.597 108 L HA -0.146 4.194 4.340 0.000 0.000 0.440 108 L C 1.945 178.781 176.870 -0.057 0.000 1.277 108 L CA 2.377 57.166 54.840 -0.084 0.000 0.852 108 L CB -2.694 39.359 42.059 -0.010 0.000 1.708 108 L HN 2.027 nan 8.230 nan 0.000 0.885 109 T N -3.668 110.822 114.554 -0.108 0.000 2.701 109 T HA 0.281 4.631 4.350 0.000 0.000 0.303 109 T C 1.278 175.937 174.700 -0.067 0.000 1.030 109 T CA 0.207 62.254 62.100 -0.089 0.000 1.010 109 T CB 0.693 69.489 68.868 -0.120 0.000 1.007 109 T HN 0.424 nan 8.240 nan 0.000 0.532 110 N N 0.830 119.490 118.700 -0.067 0.000 2.714 110 N HA -0.209 4.531 4.740 0.000 0.000 0.250 110 N C 0.166 175.653 175.510 -0.038 0.000 1.117 110 N CA 1.283 54.302 53.050 -0.052 0.000 0.719 110 N CB -1.214 37.242 38.487 -0.050 0.000 1.081 110 N HN 0.985 nan 8.380 nan 0.000 0.557 111 E N -3.387 116.792 120.200 -0.034 0.000 3.413 111 E HA -0.242 4.108 4.350 0.000 0.000 0.300 111 E C 0.306 176.901 176.600 -0.009 0.000 0.891 111 E CA 0.789 57.178 56.400 -0.019 0.000 1.050 111 E CB -1.431 28.258 29.700 -0.019 0.000 1.534 111 E HN 0.635 nan 8.360 nan 0.000 0.436 112 A N 0.615 123.428 122.820 -0.012 0.000 2.406 112 A HA 0.474 4.794 4.320 0.000 0.000 0.243 112 A C 0.656 178.247 177.584 0.011 0.000 1.082 112 A CA 0.281 52.316 52.037 -0.004 0.000 0.786 112 A CB 0.542 19.535 19.000 -0.013 0.000 1.029 112 A HN 0.473 nan 8.150 nan 0.000 0.495 113 V N -2.064 117.860 119.914 0.017 0.000 3.126 113 V HA 0.751 4.871 4.120 0.000 0.000 0.314 113 V C -2.953 173.152 176.094 0.017 0.000 1.138 113 V CA -2.662 59.657 62.300 0.030 0.000 1.034 113 V CB 1.287 33.127 31.823 0.029 0.000 1.075 113 V HN 0.689 nan 8.190 nan 0.000 0.442 114 P HA 0.167 nan 4.420 nan 0.000 0.271 114 P C 0.075 177.336 177.300 -0.064 0.000 1.244 114 P CA 0.117 63.181 63.100 -0.059 0.000 0.793 114 P CB 0.134 31.741 31.700 -0.155 0.000 0.984 115 T N -0.209 114.283 114.554 -0.104 0.000 2.933 115 T HA -0.020 4.330 4.350 0.000 0.000 0.306 115 T C 1.398 176.044 174.700 -0.090 0.000 1.045 115 T CA 0.701 62.751 62.100 -0.084 0.000 1.143 115 T CB -0.278 68.503 68.868 -0.146 0.000 1.003 115 T HN 0.452 nan 8.240 nan 0.000 0.540 116 S N 3.072 118.755 115.700 -0.029 0.000 2.500 116 S HA -0.032 4.438 4.470 0.000 0.000 0.239 116 S C 1.220 175.801 174.600 -0.033 0.000 0.989 116 S CA 0.484 58.672 58.200 -0.020 0.000 0.951 116 S CB -0.053 63.154 63.200 0.012 0.000 0.759 116 S HN 0.797 nan 8.310 nan 0.000 0.523 117 E N 0.576 120.748 120.200 -0.046 0.000 2.465 117 E HA 0.221 4.571 4.350 0.000 0.000 0.191 117 E C 1.419 177.943 176.600 -0.127 0.000 1.053 117 E CA -0.164 56.230 56.400 -0.009 0.000 0.869 117 E CB -0.065 29.709 29.700 0.122 0.000 0.977 117 E HN 0.430 nan 8.360 nan 0.000 0.483 118 L N 1.952 122.995 121.223 -0.301 0.000 2.043 118 L HA -0.132 4.208 4.340 0.000 0.000 0.212 118 L C -0.945 175.583 176.870 -0.569 0.000 1.075 118 L CA 2.192 56.679 54.840 -0.588 0.000 0.752 118 L CB -1.195 40.446 42.059 -0.698 0.000 0.891 118 L HN 0.026 nan 8.230 nan 0.000 0.432 119 P HA -0.125 nan 4.420 nan 0.000 0.216 119 P C 1.558 178.891 177.300 0.056 0.000 1.153 119 P CA 1.943 65.007 63.100 -0.060 0.000 0.848 119 P CB -0.166 31.540 31.700 0.010 0.000 0.787 120 A N -1.035 121.829 122.820 0.074 0.000 1.902 120 A HA -0.240 4.080 4.320 0.000 0.000 0.217 120 A C 2.142 179.862 177.584 0.227 0.000 1.181 120 A CA 1.414 53.533 52.037 0.135 0.000 0.623 120 A CB -1.766 17.325 19.000 0.151 0.000 0.818 120 A HN 0.246 nan 8.150 nan 0.000 0.443 121 H N -1.712 117.407 119.070 0.082 0.000 2.290 121 H HA -0.129 4.427 4.556 0.000 0.000 0.298 121 H C 2.035 177.538 175.328 0.292 0.000 1.087 121 H CA 1.817 57.944 56.048 0.132 0.000 1.291 121 H CB -0.313 29.459 29.762 0.016 0.000 1.369 121 H HN 0.632 nan 8.280 nan 0.000 0.492 122 F N 0.864 120.944 119.950 0.218 0.000 2.120 122 F HA -0.255 4.272 4.527 0.000 0.000 0.300 122 F C 2.660 178.554 175.800 0.157 0.000 1.095 122 F CA 0.246 58.326 58.000 0.132 0.000 1.249 122 F CB -0.178 38.817 39.000 -0.008 0.000 0.995 122 F HN 0.087 nan 8.300 nan 0.000 0.480 123 L N -0.853 120.554 121.223 0.307 0.000 2.046 123 L HA -0.250 4.090 4.340 0.000 0.000 0.208 123 L C 2.473 179.436 176.870 0.155 0.000 1.077 123 L CA 1.206 56.157 54.840 0.185 0.000 0.747 123 L CB -0.603 41.526 42.059 0.116 0.000 0.896 123 L HN 0.045 nan 8.230 nan 0.000 0.432 124 S N -1.949 113.839 115.700 0.146 0.000 2.395 124 S HA -0.121 4.349 4.470 0.000 0.000 0.225 124 S C 1.873 176.534 174.600 0.102 0.000 1.027 124 S CA 0.381 58.634 58.200 0.088 0.000 0.965 124 S CB -0.279 62.964 63.200 0.072 0.000 0.812 124 S HN 0.425 nan 8.310 nan 0.000 0.482 125 H N 0.463 119.643 119.070 0.184 0.000 2.353 125 H HA -0.107 4.449 4.556 0.000 0.000 0.298 125 H C 2.456 177.876 175.328 0.153 0.000 1.103 125 H CA 1.382 57.553 56.048 0.205 0.000 1.293 125 H CB -0.646 29.318 29.762 0.336 0.000 1.372 125 H HN 0.393 nan 8.280 nan 0.000 0.501 126 C N 1.019 120.480 119.300 0.268 0.000 2.413 126 C HA -0.097 4.363 4.460 0.000 0.000 0.277 126 C C 2.718 177.777 174.990 0.116 0.000 1.228 126 C CA 0.700 59.816 59.018 0.163 0.000 1.731 126 C CB -0.407 27.411 27.740 0.129 0.000 2.042 126 C HN 0.565 nan 8.230 nan 0.000 0.468 127 E N 0.573 120.833 120.200 0.101 0.000 2.110 127 E HA -0.118 4.232 4.350 0.000 0.000 0.193 127 E C 2.363 179.002 176.600 0.065 0.000 0.988 127 E CA 0.942 57.382 56.400 0.068 0.000 0.804 127 E CB -0.377 29.354 29.700 0.051 0.000 0.745 127 E HN 0.539 nan 8.360 nan 0.000 0.458 128 R N 0.312 120.861 120.500 0.082 0.000 2.119 128 R HA 0.087 4.427 4.340 0.000 0.000 0.222 128 R C 2.506 178.857 176.300 0.084 0.000 1.088 128 R CA 0.306 56.451 56.100 0.075 0.000 0.984 128 R CB -0.665 29.678 30.300 0.072 0.000 0.884 128 R HN 0.269 nan 8.270 nan 0.000 0.447 129 I N 1.119 121.754 120.570 0.108 0.000 2.226 129 I HA -0.307 3.863 4.170 0.000 0.000 0.245 129 I C 2.093 178.247 176.117 0.061 0.000 1.100 129 I CA 1.541 62.896 61.300 0.091 0.000 1.374 129 I CB -0.169 37.890 38.000 0.098 0.000 1.057 129 I HN 0.151 nan 8.210 nan 0.000 0.413 130 K N 0.834 121.268 120.400 0.057 0.000 2.025 130 K HA -0.086 4.234 4.320 0.000 0.000 0.207 130 K C 2.245 178.865 176.600 0.034 0.000 1.049 130 K CA 1.451 57.762 56.287 0.041 0.000 0.933 130 K CB -0.308 32.215 32.500 0.038 0.000 0.714 130 K HN 0.265 nan 8.250 nan 0.000 0.438 131 A N 1.304 124.145 122.820 0.035 0.000 2.019 131 A HA -0.126 4.194 4.320 0.000 0.000 0.219 131 A C 2.002 179.604 177.584 0.029 0.000 1.164 131 A CA 2.020 54.073 52.037 0.026 0.000 0.644 131 A CB -0.590 18.423 19.000 0.022 0.000 0.805 131 A HN 0.480 nan 8.150 nan 0.000 0.449 132 T N -4.932 109.644 114.554 0.038 0.000 3.132 132 T HA 0.236 4.586 4.350 0.000 0.000 0.274 132 T C 0.381 175.102 174.700 0.034 0.000 1.011 132 T CA 0.375 62.498 62.100 0.038 0.000 0.899 132 T CB -0.317 68.579 68.868 0.046 0.000 1.089 132 T HN 0.417 nan 8.240 nan 0.000 0.543 133 N N 1.353 120.073 118.700 0.032 0.000 2.738 133 N HA -0.164 4.577 4.740 0.000 0.000 0.249 133 N C 1.034 176.561 175.510 0.028 0.000 1.047 133 N CA 1.412 54.478 53.050 0.027 0.000 0.707 133 N CB -1.634 36.866 38.487 0.021 0.000 0.937 133 N HN 1.273 nan 8.380 nan 0.000 0.545 134 G N -0.988 107.834 108.800 0.036 0.000 2.148 134 G HA2 -0.376 3.584 3.960 0.000 0.000 0.254 134 G HA3 -0.376 3.584 3.960 0.000 0.000 0.254 134 G C 0.957 175.879 174.900 0.035 0.000 0.981 134 G CA 0.924 46.045 45.100 0.034 0.000 0.670 134 G HN 0.635 nan 8.290 nan 0.000 0.528 135 K N -0.372 120.052 120.400 0.042 0.000 2.128 135 K HA 0.084 4.404 4.320 0.000 0.000 0.202 135 K C 0.437 177.073 176.600 0.060 0.000 1.050 135 K CA 0.462 56.774 56.287 0.042 0.000 0.966 135 K CB 0.070 32.593 32.500 0.038 0.000 0.759 135 K HN 0.305 nan 8.250 nan 0.000 0.454 136 D N 0.911 121.356 120.400 0.076 0.000 2.425 136 D HA 0.062 4.702 4.640 0.000 0.000 0.247 136 D C 0.454 176.844 176.300 0.149 0.000 1.147 136 D CA 0.509 54.571 54.000 0.102 0.000 0.879 136 D CB 0.929 41.786 40.800 0.095 0.000 1.179 136 D HN 0.011 nan 8.370 nan 0.000 0.456 137 R N 0.676 121.279 120.500 0.171 0.000 2.541 137 R HA 0.226 4.566 4.340 0.000 0.000 0.332 137 R C -0.699 175.816 176.300 0.358 0.000 0.951 137 R CA -0.130 56.100 56.100 0.216 0.000 1.136 137 R CB 1.084 31.455 30.300 0.119 0.000 1.449 137 R HN 0.147 nan 8.270 nan 0.000 0.531 138 V N 1.915 122.005 119.914 0.294 0.000 2.709 138 V HA 0.449 4.569 4.120 0.000 0.000 0.308 138 V C -0.772 175.338 176.094 0.026 0.000 1.062 138 V CA -0.828 61.627 62.300 0.260 0.000 0.901 138 V CB 2.747 34.674 31.823 0.172 0.000 1.003 138 V HN 0.024 nan 8.190 nan 0.000 0.425 139 I N 4.961 125.486 120.570 -0.076 0.000 2.418 139 I HA 0.529 4.699 4.170 0.000 0.000 0.287 139 I C -0.419 175.491 176.117 -0.346 0.000 1.008 139 I CA -0.315 60.733 61.300 -0.419 0.000 1.104 139 I CB 1.622 39.145 38.000 -0.796 0.000 1.264 139 I HN 0.673 nan 8.210 nan 0.000 0.438 140 M N 6.853 126.188 119.600 -0.441 0.000 2.326 140 M HA 0.424 4.904 4.480 0.000 0.000 0.306 140 M C -1.800 174.200 176.300 -0.500 0.000 1.054 140 M CA -0.518 54.615 55.300 -0.278 0.000 0.922 140 M CB 2.156 34.711 32.600 -0.075 0.000 1.632 140 M HN 0.649 nan 8.290 nan 0.000 0.436 141 H N 4.776 123.590 119.070 -0.428 0.000 2.529 141 H HA 0.742 5.298 4.556 0.000 0.000 0.348 141 H C -1.475 173.737 175.328 -0.193 0.000 1.079 141 H CA -0.573 55.207 56.048 -0.446 0.000 1.198 141 H CB 1.358 30.885 29.762 -0.391 0.000 1.521 141 H HN 0.965 nan 8.280 nan 0.000 0.514 142 C N 2.907 121.753 119.300 -0.756 0.000 3.332 142 C HA 0.463 4.923 4.460 0.000 0.000 0.329 142 C C -0.661 174.085 174.990 -0.407 0.000 1.434 142 C CA -0.955 57.693 59.018 -0.616 0.000 1.314 142 C CB 1.101 28.722 27.740 -0.198 0.000 1.664 142 C HN 1.028 nan 8.230 nan 0.000 0.457 143 H N 1.096 119.987 119.070 -0.298 0.000 2.565 143 H HA 0.513 5.069 4.556 0.000 0.000 0.231 143 H C 0.761 175.983 175.328 -0.177 0.000 1.692 143 H CA -0.014 55.948 56.048 -0.143 0.000 1.269 143 H CB 0.391 30.154 29.762 0.003 0.000 1.615 143 H HN 0.937 nan 8.280 nan 0.000 0.554 144 A N 2.132 124.736 122.820 -0.360 0.000 2.513 144 A HA -0.027 4.293 4.320 0.000 0.000 0.274 144 A C 1.570 179.031 177.584 -0.204 0.000 1.115 144 A CA -0.108 51.500 52.037 -0.714 0.000 0.792 144 A CB -0.150 18.322 19.000 -0.879 0.000 1.053 144 A HN 0.692 nan 8.150 nan 0.000 0.515 145 T N 2.727 117.289 114.554 0.012 0.000 2.565 145 T HA -0.229 4.121 4.350 0.000 0.000 0.265 145 T C 1.788 176.537 174.700 0.083 0.000 1.082 145 T CA 2.121 64.285 62.100 0.107 0.000 1.173 145 T CB -0.347 68.624 68.868 0.171 0.000 0.864 145 T HN 0.791 nan 8.240 nan 0.000 0.425 146 N N 0.850 119.591 118.700 0.069 0.000 2.188 146 N HA -0.013 4.727 4.740 0.000 0.000 0.184 146 N C 1.781 177.344 175.510 0.089 0.000 1.018 146 N CA 0.644 53.738 53.050 0.073 0.000 0.858 146 N CB -0.355 38.166 38.487 0.058 0.000 0.989 146 N HN 0.143 nan 8.380 nan 0.000 0.426 147 L N 1.787 123.028 121.223 0.031 0.000 2.046 147 L HA -0.027 4.313 4.340 0.000 0.000 0.208 147 L C 2.194 179.137 176.870 0.122 0.000 1.077 147 L CA 1.060 55.932 54.840 0.054 0.000 0.747 147 L CB -0.880 41.113 42.059 -0.109 0.000 0.896 147 L HN 0.113 nan 8.230 nan 0.000 0.432 148 I N -1.021 119.614 120.570 0.108 0.000 2.142 148 I HA -0.308 3.862 4.170 0.000 0.000 0.240 148 I C 2.563 178.921 176.117 0.401 0.000 1.078 148 I CA 1.201 62.629 61.300 0.214 0.000 1.343 148 I CB -0.540 37.592 38.000 0.219 0.000 1.046 148 I HN 0.219 nan 8.210 nan 0.000 0.405 149 A N 0.964 123.970 122.820 0.310 0.000 1.908 149 A HA -0.194 4.126 4.320 0.000 0.000 0.218 149 A C 2.301 180.124 177.584 0.398 0.000 1.181 149 A CA 1.538 53.760 52.037 0.309 0.000 0.627 149 A CB -0.948 18.141 19.000 0.148 0.000 0.818 149 A HN 0.419 nan 8.150 nan 0.000 0.445 150 L N 0.081 121.502 121.223 0.330 0.000 2.191 150 L HA -0.140 4.200 4.340 0.000 0.000 0.212 150 L C 2.759 179.872 176.870 0.404 0.000 1.103 150 L CA 1.645 56.678 54.840 0.321 0.000 0.769 150 L CB -0.838 41.381 42.059 0.268 0.000 0.908 150 L HN 0.681 nan 8.230 nan 0.000 0.438 151 T N -4.323 110.491 114.554 0.434 0.000 3.098 151 T HA -0.162 4.188 4.350 0.000 0.000 0.266 151 T C 1.278 176.114 174.700 0.226 0.000 1.145 151 T CA 0.795 63.043 62.100 0.246 0.000 1.092 151 T CB -0.348 68.408 68.868 -0.187 0.000 0.908 151 T HN 0.290 nan 8.240 nan 0.000 0.526 152 Y N 0.831 121.348 120.300 0.360 0.000 2.478 152 Y HA 0.350 4.900 4.550 0.000 0.000 0.261 152 Y C 2.366 178.382 175.900 0.193 0.000 1.127 152 Y CA -0.095 58.224 58.100 0.364 0.000 1.288 152 Y CB 0.537 39.142 38.460 0.243 0.000 1.084 152 Y HN 0.321 nan 8.280 nan 0.000 0.530 153 V N -3.891 116.198 119.914 0.291 0.000 3.572 153 V HA 0.316 4.436 4.120 0.000 0.000 0.260 153 V C 0.327 176.433 176.094 0.020 0.000 1.324 153 V CA -0.099 62.279 62.300 0.130 0.000 1.068 153 V CB -0.050 31.832 31.823 0.099 0.000 0.837 153 V HN -0.014 nan 8.190 nan 0.000 0.450 154 L N 1.371 122.604 121.223 0.016 0.000 2.375 154 L HA 0.511 4.851 4.340 0.000 0.000 0.268 154 L C 0.370 177.249 176.870 0.015 0.000 1.058 154 L CA -0.428 54.347 54.840 -0.108 0.000 0.803 154 L CB 1.640 43.438 42.059 -0.435 0.000 1.212 154 L HN 0.225 nan 8.230 nan 0.000 0.451 155 E N 1.310 121.504 120.200 -0.010 0.000 2.415 155 E HA -0.049 4.301 4.350 0.000 0.000 0.263 155 E C -0.220 176.466 176.600 0.142 0.000 0.995 155 E CA 0.059 56.487 56.400 0.048 0.000 0.915 155 E CB 0.332 30.041 29.700 0.015 0.000 0.951 155 E HN 0.482 nan 8.360 nan 0.000 0.449 156 N N 4.297 123.070 118.700 0.122 0.000 3.115 156 N HA -0.018 4.722 4.740 0.000 0.000 0.305 156 N C -1.118 174.417 175.510 0.043 0.000 1.305 156 N CA -0.085 53.026 53.050 0.101 0.000 1.154 156 N CB 0.151 38.634 38.487 -0.008 0.000 1.454 156 N HN 0.371 nan 8.380 nan 0.000 0.551 157 D N -1.186 119.264 120.400 0.084 0.000 2.391 157 D HA 0.179 4.819 4.640 0.000 0.000 0.245 157 D C 1.014 177.323 176.300 0.014 0.000 1.069 157 D CA -0.580 53.435 54.000 0.025 0.000 0.831 157 D CB 1.281 42.093 40.800 0.021 0.000 1.204 157 D HN -0.126 nan 8.370 nan 0.000 0.503 158 T N 2.314 116.833 114.554 -0.058 0.000 2.653 158 T HA -0.255 4.095 4.350 0.000 0.000 0.268 158 T C 1.773 176.418 174.700 -0.093 0.000 1.035 158 T CA 1.921 63.947 62.100 -0.123 0.000 1.154 158 T CB -0.273 68.500 68.868 -0.158 0.000 0.862 158 T HN 0.591 nan 8.240 nan 0.000 0.441 159 A N 0.576 123.362 122.820 -0.057 0.000 1.873 159 A HA -0.003 4.317 4.320 0.000 0.000 0.215 159 A C 2.615 180.150 177.584 -0.082 0.000 1.186 159 A CA 1.387 53.379 52.037 -0.075 0.000 0.616 159 A CB -0.875 18.108 19.000 -0.029 0.000 0.823 159 A HN 0.364 nan 8.150 nan 0.000 0.442 160 V N -1.440 118.456 119.914 -0.029 0.000 2.307 160 V HA -0.211 3.909 4.120 0.000 0.000 0.245 160 V C 2.281 178.355 176.094 -0.033 0.000 1.045 160 V CA 2.054 64.336 62.300 -0.030 0.000 1.024 160 V CB -0.954 30.860 31.823 -0.016 0.000 0.651 160 V HN 0.535 nan 8.190 nan 0.000 0.449 161 F N 1.204 121.085 119.950 -0.114 0.000 2.102 161 F HA -0.190 4.337 4.527 0.000 0.000 0.298 161 F C 2.603 178.303 175.800 -0.168 0.000 1.105 161 F CA 2.212 60.147 58.000 -0.109 0.000 1.239 161 F CB -0.706 38.221 39.000 -0.122 0.000 0.991 161 F HN 0.076 nan 8.300 nan 0.000 0.474 162 T N -0.291 114.245 114.554 -0.030 0.000 2.699 162 T HA -0.280 4.070 4.350 0.000 0.000 0.268 162 T C 2.004 176.357 174.700 -0.578 0.000 1.036 162 T CA 1.747 63.633 62.100 -0.357 0.000 1.147 162 T CB -0.301 68.216 68.868 -0.585 0.000 0.862 162 T HN 0.027 nan 8.240 nan 0.000 0.446 163 R N 1.153 121.418 120.500 -0.391 0.000 2.091 163 R HA -0.052 4.288 4.340 0.000 0.000 0.238 163 R C 2.447 178.738 176.300 -0.015 0.000 1.136 163 R CA 1.475 57.462 56.100 -0.188 0.000 0.959 163 R CB -0.585 29.675 30.300 -0.066 0.000 0.856 163 R HN 0.282 nan 8.270 nan 0.000 0.437 164 Q N 0.221 119.998 119.800 -0.038 0.000 2.046 164 Q HA -0.078 4.262 4.340 0.000 0.000 0.200 164 Q C 2.269 178.306 176.000 0.063 0.000 0.975 164 Q CA 1.567 57.375 55.803 0.008 0.000 0.836 164 Q CB -0.314 28.379 28.738 -0.074 0.000 0.896 164 Q HN 0.402 nan 8.270 nan 0.000 0.428 165 L N -1.145 120.134 121.223 0.095 0.000 2.083 165 L HA -0.177 4.163 4.340 0.000 0.000 0.209 165 L C 2.288 179.337 176.870 0.299 0.000 1.083 165 L CA 0.826 55.801 54.840 0.226 0.000 0.752 165 L CB -0.503 41.777 42.059 0.368 0.000 0.899 165 L HN 0.277 nan 8.230 nan 0.000 0.433 166 W N 0.890 122.235 121.300 0.076 0.000 2.358 166 W HA -0.143 4.517 4.660 0.000 0.000 0.303 166 W C 2.533 179.026 176.519 -0.043 0.000 1.208 166 W CA 0.810 58.118 57.345 -0.061 0.000 1.274 166 W CB -0.681 28.740 29.460 -0.064 0.000 1.138 166 W HN 0.251 nan 8.180 nan 0.000 0.515 167 E N -1.021 119.322 120.200 0.238 0.000 2.204 167 E HA -0.090 4.260 4.350 0.000 0.000 0.194 167 E C 2.359 179.005 176.600 0.078 0.000 0.989 167 E CA 1.055 57.533 56.400 0.129 0.000 0.824 167 E CB -0.615 29.152 29.700 0.110 0.000 0.756 167 E HN 0.214 nan 8.360 nan 0.000 0.477 168 G N 0.059 108.906 108.800 0.079 0.000 2.559 168 G HA2 -0.106 3.854 3.960 0.000 0.000 0.216 168 G HA3 -0.106 3.854 3.960 0.000 0.000 0.216 168 G C 0.329 175.252 174.900 0.038 0.000 1.126 168 G CA 0.309 45.431 45.100 0.037 0.000 0.778 168 G HN 0.049 nan 8.290 nan 0.000 0.543 169 S N -2.015 113.713 115.700 0.047 0.000 2.590 169 S HA 0.245 4.715 4.470 0.000 0.000 0.286 169 S C 0.749 175.337 174.600 -0.020 0.000 1.147 169 S CA -0.476 57.736 58.200 0.020 0.000 0.963 169 S CB 1.160 64.383 63.200 0.039 0.000 1.124 169 S HN 0.074 nan 8.310 nan 0.000 0.458 170 T N 2.374 116.903 114.554 -0.042 0.000 2.680 170 T HA -0.245 4.105 4.350 0.000 0.000 0.268 170 T C 1.917 176.509 174.700 -0.180 0.000 1.033 170 T CA 2.196 64.242 62.100 -0.091 0.000 1.152 170 T CB -0.273 68.552 68.868 -0.071 0.000 0.859 170 T HN 0.852 nan 8.240 nan 0.000 0.452 171 E N 0.298 120.397 120.200 -0.168 0.000 2.274 171 E HA -0.106 4.244 4.350 0.000 0.000 0.194 171 E C 2.204 178.624 176.600 -0.300 0.000 0.996 171 E CA 1.025 57.279 56.400 -0.243 0.000 0.840 171 E CB -0.749 28.863 29.700 -0.146 0.000 0.772 171 E HN 0.497 nan 8.360 nan 0.000 0.491 172 C N 1.222 120.361 119.300 -0.269 0.000 2.391 172 C HA -0.171 4.289 4.460 0.000 0.000 0.276 172 C C 2.668 177.129 174.990 -0.882 0.000 1.217 172 C CA 1.084 59.788 59.018 -0.524 0.000 1.766 172 C CB -1.269 26.314 27.740 -0.260 0.000 2.046 172 C HN 0.592 nan 8.230 nan 0.000 0.475 173 L N 0.508 121.247 121.223 -0.806 0.000 2.083 173 L HA -0.120 4.220 4.340 0.000 0.000 0.209 173 L C 2.371 178.823 176.870 -0.697 0.000 1.083 173 L CA 1.613 55.728 54.840 -1.208 0.000 0.752 173 L CB -0.198 41.098 42.059 -1.271 0.000 0.899 173 L HN 0.214 nan 8.230 nan 0.000 0.433 174 V N -1.095 118.492 119.914 -0.546 0.000 2.453 174 V HA -0.185 3.935 4.120 0.000 0.000 0.247 174 V C 2.362 178.314 176.094 -0.237 0.000 1.048 174 V CA 1.383 63.446 62.300 -0.396 0.000 1.049 174 V CB 0.095 31.579 31.823 -0.565 0.000 0.672 174 V HN 0.311 nan 8.190 nan 0.000 0.457 175 V N 0.033 119.808 119.914 -0.231 0.000 2.323 175 V HA -0.072 4.048 4.120 0.000 0.000 0.244 175 V C 1.111 177.295 176.094 0.150 0.000 1.041 175 V CA 1.605 63.896 62.300 -0.016 0.000 1.025 175 V CB -0.530 31.347 31.823 0.090 0.000 0.656 175 V HN 0.706 nan 8.190 nan 0.000 0.451 176 F N -0.612 119.394 119.950 0.093 0.000 2.622 176 F HA 0.551 5.078 4.527 0.000 0.000 0.338 176 F C -1.884 174.102 175.800 0.311 0.000 1.334 176 F CA -2.815 55.290 58.000 0.174 0.000 1.179 176 F CB 0.112 39.217 39.000 0.176 0.000 1.471 176 F HN -0.043 nan 8.300 nan 0.000 0.576 177 P HA -0.121 nan 4.420 nan 0.000 0.226 177 P C 0.351 177.894 177.300 0.404 0.000 1.153 177 P CA 1.143 64.329 63.100 0.144 0.000 0.777 177 P CB 0.433 32.117 31.700 -0.026 0.000 0.794 178 D N -0.166 120.457 120.400 0.372 0.000 2.349 178 D HA 0.139 4.779 4.640 0.000 0.000 0.224 178 D C 1.392 177.978 176.300 0.477 0.000 1.029 178 D CA 0.896 55.093 54.000 0.328 0.000 0.879 178 D CB 0.208 41.120 40.800 0.187 0.000 0.906 178 D HN 0.188 nan 8.370 nan 0.000 0.528 179 G N 0.162 109.310 108.800 0.580 0.000 2.760 179 G HA2 -0.225 3.735 3.960 0.000 0.000 0.246 179 G HA3 -0.225 3.735 3.960 0.000 0.000 0.246 179 G C -0.507 174.529 174.900 0.227 0.000 1.359 179 G CA -0.474 44.858 45.100 0.387 0.000 0.861 179 G HN 0.123 nan 8.290 nan 0.000 0.541 180 V N 0.943 120.787 119.914 -0.115 0.000 2.448 180 V HA 0.711 4.831 4.120 0.000 0.000 0.295 180 V C 1.131 176.856 176.094 -0.616 0.000 1.025 180 V CA 0.117 62.214 62.300 -0.338 0.000 0.859 180 V CB 1.339 32.964 31.823 -0.331 0.000 0.988 180 V HN 1.703 nan 8.190 nan 0.000 0.431 181 G N 5.212 113.565 108.800 -0.745 0.000 2.370 181 G HA2 0.584 4.544 3.960 0.000 0.000 0.272 181 G HA3 0.584 4.544 3.960 0.000 0.000 0.272 181 G C -0.557 174.115 174.900 -0.380 0.000 1.208 181 G CA -0.339 44.370 45.100 -0.652 0.000 0.856 181 G HN 0.482 nan 8.290 nan 0.000 0.500 182 I N 3.141 123.525 120.570 -0.310 0.000 2.382 182 I HA 0.311 4.481 4.170 0.000 0.000 0.285 182 I C 0.204 176.213 176.117 -0.180 0.000 1.007 182 I CA -0.573 60.558 61.300 -0.281 0.000 1.142 182 I CB 1.093 38.914 38.000 -0.297 0.000 1.289 182 I HN 0.234 nan 8.210 nan 0.000 0.453 183 L N 7.520 128.654 121.223 -0.148 0.000 2.439 183 L HA 0.514 4.854 4.340 0.000 0.000 0.259 183 L C -1.915 174.866 176.870 -0.148 0.000 1.129 183 L CA -1.581 53.177 54.840 -0.135 0.000 0.803 183 L CB 1.140 43.108 42.059 -0.151 0.000 1.161 183 L HN 0.351 nan 8.230 nan 0.000 0.462 184 P HA -0.033 nan 4.420 nan 0.000 0.276 184 P C -1.040 176.218 177.300 -0.070 0.000 1.252 184 P CA -0.645 62.418 63.100 -0.062 0.000 0.802 184 P CB 0.561 32.249 31.700 -0.020 0.000 1.035 185 W N 2.871 124.090 121.300 -0.136 0.000 2.231 185 W HA 0.181 4.841 4.660 0.000 0.000 0.341 185 W C -0.542 175.899 176.519 -0.130 0.000 1.298 185 W CA 0.757 58.038 57.345 -0.107 0.000 1.266 185 W CB 0.105 29.620 29.460 0.093 0.000 1.172 185 W HN 0.228 nan 8.180 nan 0.000 0.568 186 M N 5.151 124.035 119.600 -1.193 0.000 2.520 186 M HA 0.193 4.673 4.480 0.000 0.000 0.283 186 M C -0.917 174.381 176.300 -1.670 0.000 1.237 186 M CA -1.281 53.357 55.300 -1.104 0.000 0.885 186 M CB 1.738 33.902 32.600 -0.726 0.000 1.727 186 M HN -0.060 nan 8.290 nan 0.000 0.468 187 V N 4.334 123.637 119.914 -1.019 0.000 2.493 187 V HA 0.118 4.238 4.120 0.000 0.000 0.292 187 V C -1.772 174.004 176.094 -0.530 0.000 1.016 187 V CA -0.660 61.261 62.300 -0.632 0.000 1.097 187 V CB -0.111 31.582 31.823 -0.216 0.000 0.947 187 V HN 0.587 nan 8.190 nan 0.000 0.479 188 P HA 0.196 nan 4.420 nan 0.000 0.272 188 P C 0.814 178.009 177.300 -0.175 0.000 1.240 188 P CA 0.751 63.670 63.100 -0.302 0.000 0.791 188 P CB 0.808 32.495 31.700 -0.020 0.000 0.978 189 G N -0.152 108.570 108.800 -0.130 0.000 2.162 189 G HA2 -0.205 3.755 3.960 0.000 0.000 0.260 189 G HA3 -0.205 3.755 3.960 0.000 0.000 0.260 189 G C 0.293 175.138 174.900 -0.091 0.000 0.976 189 G CA 0.601 45.664 45.100 -0.062 0.000 0.655 189 G HN 0.950 nan 8.290 nan 0.000 0.533 190 T N -2.511 111.948 114.554 -0.158 0.000 2.902 190 T HA 0.584 4.934 4.350 0.000 0.000 0.283 190 T C 0.819 175.438 174.700 -0.135 0.000 1.009 190 T CA 0.216 62.234 62.100 -0.137 0.000 1.051 190 T CB 1.770 70.541 68.868 -0.163 0.000 0.999 190 T HN -0.111 nan 8.240 nan 0.000 0.474 191 D N 1.341 121.686 120.400 -0.092 0.000 2.265 191 D HA 0.002 4.642 4.640 0.000 0.000 0.208 191 D C 2.153 178.392 176.300 -0.102 0.000 0.977 191 D CA 1.430 55.386 54.000 -0.074 0.000 0.871 191 D CB -0.447 40.327 40.800 -0.044 0.000 0.925 191 D HN 0.746 nan 8.370 nan 0.000 0.485 192 A N 0.645 123.387 122.820 -0.130 0.000 1.855 192 A HA -0.099 4.221 4.320 0.000 0.000 0.215 192 A C 2.234 179.690 177.584 -0.214 0.000 1.191 192 A CA 0.726 52.673 52.037 -0.150 0.000 0.613 192 A CB -0.751 18.159 19.000 -0.151 0.000 0.829 192 A HN 0.276 nan 8.150 nan 0.000 0.442 193 I N -0.454 119.931 120.570 -0.309 0.000 2.361 193 I HA -0.159 4.011 4.170 0.000 0.000 0.251 193 I C 2.301 178.210 176.117 -0.347 0.000 1.133 193 I CA 1.282 62.304 61.300 -0.463 0.000 1.413 193 I CB -0.295 37.252 38.000 -0.755 0.000 1.073 193 I HN 0.362 nan 8.210 nan 0.000 0.424 194 G N -0.400 108.263 108.800 -0.228 0.000 2.402 194 G HA2 -0.284 3.676 3.960 0.000 0.000 0.216 194 G HA3 -0.284 3.676 3.960 0.000 0.000 0.216 194 G C 1.479 176.315 174.900 -0.108 0.000 1.162 194 G CA 0.480 45.499 45.100 -0.134 0.000 0.777 194 G HN 0.337 nan 8.290 nan 0.000 0.539 195 Q N 0.257 119.998 119.800 -0.100 0.000 2.050 195 Q HA 0.132 4.472 4.340 0.000 0.000 0.202 195 Q C 2.861 178.812 176.000 -0.082 0.000 0.980 195 Q CA 1.732 57.492 55.803 -0.070 0.000 0.840 195 Q CB -0.401 28.299 28.738 -0.063 0.000 0.898 195 Q HN 0.425 nan 8.270 nan 0.000 0.424 196 A N -0.722 122.026 122.820 -0.121 0.000 1.930 196 A HA -0.173 4.147 4.320 0.000 0.000 0.217 196 A C 2.218 179.741 177.584 -0.102 0.000 1.175 196 A CA 1.881 53.848 52.037 -0.117 0.000 0.627 196 A CB -0.867 18.034 19.000 -0.165 0.000 0.815 196 A HN 0.401 nan 8.150 nan 0.000 0.443 197 T N 0.310 114.785 114.554 -0.131 0.000 2.737 197 T HA -0.009 4.341 4.350 0.000 0.000 0.265 197 T C 2.259 176.901 174.700 -0.095 0.000 1.038 197 T CA 1.555 63.580 62.100 -0.126 0.000 1.144 197 T CB -0.477 68.232 68.868 -0.266 0.000 0.866 197 T HN 0.591 nan 8.240 nan 0.000 0.434 198 A N 1.254 124.028 122.820 -0.077 0.000 1.940 198 A HA -0.208 4.112 4.320 0.000 0.000 0.219 198 A C 2.281 179.859 177.584 -0.009 0.000 1.176 198 A CA 1.716 53.739 52.037 -0.024 0.000 0.631 198 A CB -0.715 18.283 19.000 -0.003 0.000 0.814 198 A HN 0.530 nan 8.150 nan 0.000 0.446 199 Q N -0.957 118.832 119.800 -0.019 0.000 2.084 199 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 199 Q C 1.966 177.972 176.000 0.010 0.000 0.978 199 Q CA 1.454 57.252 55.803 -0.007 0.000 0.844 199 Q CB -0.112 28.615 28.738 -0.017 0.000 0.898 199 Q HN 0.607 nan 8.270 nan 0.000 0.426 200 E N -0.012 120.201 120.200 0.021 0.000 2.150 200 E HA -0.127 4.223 4.350 0.000 0.000 0.193 200 E C 1.848 178.511 176.600 0.104 0.000 0.985 200 E CA 0.728 57.184 56.400 0.093 0.000 0.814 200 E CB -0.052 29.688 29.700 0.067 0.000 0.752 200 E HN 0.389 nan 8.360 nan 0.000 0.466 201 M N 0.495 120.123 119.600 0.047 0.000 2.358 201 M HA -0.126 4.354 4.480 0.000 0.000 0.264 201 M C 1.920 178.231 176.300 0.018 0.000 1.064 201 M CA 1.163 56.488 55.300 0.043 0.000 1.093 201 M CB -0.660 31.962 32.600 0.037 0.000 1.401 201 M HN 0.130 nan 8.290 nan 0.000 0.440 202 Q N -0.012 119.789 119.800 0.002 0.000 2.170 202 Q HA -0.157 4.183 4.340 0.000 0.000 0.203 202 Q C 1.636 177.597 176.000 -0.066 0.000 0.976 202 Q CA 1.250 57.043 55.803 -0.017 0.000 0.858 202 Q CB 0.137 28.867 28.738 -0.013 0.000 0.907 202 Q HN 0.543 nan 8.270 nan 0.000 0.433 203 K N -1.356 118.959 120.400 -0.142 0.000 2.350 203 K HA 0.125 4.445 4.320 0.000 0.000 0.196 203 K C -0.104 176.177 176.600 -0.531 0.000 1.084 203 K CA 0.294 56.362 56.287 -0.366 0.000 0.967 203 K CB 0.641 32.807 32.500 -0.556 0.000 0.950 203 K HN 0.164 nan 8.250 nan 0.000 0.512 204 H N -1.057 118.024 119.070 0.019 0.000 2.747 204 H HA 0.159 4.715 4.556 0.000 0.000 0.371 204 H C 0.458 175.792 175.328 0.010 0.000 1.161 204 H CA -0.642 55.419 56.048 0.022 0.000 1.167 204 H CB 1.936 31.693 29.762 -0.007 0.000 1.732 204 H HN -0.062 nan 8.280 nan 0.000 0.544 205 S N 0.977 116.760 115.700 0.139 0.000 2.524 205 S HA 0.147 4.617 4.470 0.000 0.000 0.216 205 S C 0.119 174.717 174.600 -0.003 0.000 0.987 205 S CA 0.064 58.302 58.200 0.063 0.000 0.909 205 S CB 0.242 63.487 63.200 0.075 0.000 0.781 205 S HN 0.237 nan 8.310 nan 0.000 0.521 206 L N 1.865 123.075 121.223 -0.023 0.000 2.410 206 L HA 0.683 5.023 4.340 0.000 0.000 0.270 206 L C -1.251 175.518 176.870 -0.168 0.000 0.983 206 L CA -0.743 54.002 54.840 -0.159 0.000 0.822 206 L CB 2.117 43.979 42.059 -0.328 0.000 1.285 206 L HN 0.074 nan 8.230 nan 0.000 0.409 207 V N 5.284 125.086 119.914 -0.188 0.000 2.638 207 V HA 0.517 4.637 4.120 0.000 0.000 0.306 207 V C -0.322 175.588 176.094 -0.306 0.000 1.052 207 V CA -0.681 61.489 62.300 -0.216 0.000 0.885 207 V CB 2.138 33.879 31.823 -0.138 0.000 0.999 207 V HN 0.521 nan 8.190 nan 0.000 0.424 208 L N 3.465 124.498 121.223 -0.316 0.000 2.322 208 L HA 0.517 4.857 4.340 0.000 0.000 0.279 208 L C -1.163 175.652 176.870 -0.091 0.000 1.036 208 L CA -0.387 54.258 54.840 -0.325 0.000 0.807 208 L CB 1.703 43.452 42.059 -0.517 0.000 1.226 208 L HN 0.586 nan 8.230 nan 0.000 0.433 209 W N 3.505 124.608 121.300 -0.327 0.000 2.322 209 W HA 0.387 5.047 4.660 0.000 0.000 0.321 209 W C -2.197 174.142 176.519 -0.301 0.000 0.991 209 W CA -3.247 53.898 57.345 -0.335 0.000 1.448 209 W CB 0.307 29.530 29.460 -0.394 0.000 1.239 209 W HN 0.167 nan 8.180 nan 0.000 0.399 210 P HA -0.126 nan 4.420 nan 0.000 0.263 210 P C -0.035 176.939 177.300 -0.544 0.000 1.168 210 P CA 0.878 63.550 63.100 -0.713 0.000 0.759 210 P CB 0.036 31.096 31.700 -1.067 0.000 0.782 211 F N -1.328 118.599 119.950 -0.038 0.000 3.069 211 F HA -0.308 4.219 4.527 0.000 0.000 0.285 211 F C 1.069 177.027 175.800 0.263 0.000 0.827 211 F CA 1.035 59.041 58.000 0.011 0.000 1.108 211 F CB -2.273 36.671 39.000 -0.093 0.000 1.252 211 F HN 0.627 nan 8.300 nan 0.000 0.483 212 H N -1.684 117.490 119.070 0.173 0.000 1.997 212 H HA 0.557 5.113 4.556 0.000 0.000 0.148 212 H C 1.239 176.569 175.328 0.003 0.000 1.058 212 H CA 0.342 56.455 56.048 0.109 0.000 1.092 212 H CB 1.170 31.064 29.762 0.220 0.000 0.873 212 H HN 0.205 nan 8.280 nan 0.000 0.301 213 G N 0.844 109.764 108.800 0.201 0.000 2.435 213 G HA2 0.385 4.346 3.960 0.000 0.000 0.296 213 G HA3 0.385 4.346 3.960 0.000 0.000 0.296 213 G C -1.985 172.842 174.900 -0.121 0.000 1.240 213 G CA 0.129 45.274 45.100 0.075 0.000 0.872 213 G HN 0.333 nan 8.290 nan 0.000 0.480 214 V N -0.629 119.169 119.914 -0.193 0.000 3.001 214 V HA 0.894 5.014 4.120 0.000 0.000 0.314 214 V C -1.739 174.201 176.094 -0.257 0.000 1.099 214 V CA -1.012 61.102 62.300 -0.310 0.000 0.989 214 V CB 1.988 33.592 31.823 -0.366 0.000 1.040 214 V HN 0.765 nan 8.190 nan 0.000 0.434 215 F N 3.005 122.631 119.950 -0.541 0.000 2.536 215 F HA 0.844 5.371 4.527 0.000 0.000 0.322 215 F C 0.342 175.927 175.800 -0.358 0.000 1.144 215 F CA -0.089 57.605 58.000 -0.511 0.000 0.924 215 F CB 1.985 40.558 39.000 -0.712 0.000 1.181 215 F HN 0.682 nan 8.300 nan 0.000 0.438 216 G N 1.829 110.403 108.800 -0.376 0.000 2.519 216 G HA2 0.563 4.524 3.960 0.000 0.000 0.307 216 G HA3 0.563 4.524 3.960 0.000 0.000 0.307 216 G C -1.718 173.052 174.900 -0.217 0.000 1.266 216 G CA -0.799 44.156 45.100 -0.241 0.000 0.970 216 G HN 0.630 nan 8.290 nan 0.000 0.481 217 S N -0.912 114.723 115.700 -0.109 0.000 2.548 217 S HA 0.928 5.398 4.470 0.000 0.000 0.286 217 S C -0.096 174.503 174.600 -0.003 0.000 1.098 217 S CA 0.181 58.341 58.200 -0.068 0.000 0.930 217 S CB 1.737 64.912 63.200 -0.042 0.000 1.070 217 S HN 1.859 nan 8.310 nan 0.000 0.480 218 G N 2.299 111.118 108.800 0.032 0.000 2.523 218 G HA2 0.481 4.441 3.960 0.000 0.000 0.291 218 G HA3 0.481 4.441 3.960 0.000 0.000 0.291 218 G C -2.830 172.120 174.900 0.084 0.000 1.450 218 G CA -0.800 44.337 45.100 0.061 0.000 0.790 218 G HN 0.408 nan 8.290 nan 0.000 0.496 219 P HA 0.025 nan 4.420 nan 0.000 0.217 219 P C 0.919 178.272 177.300 0.088 0.000 1.151 219 P CA 1.759 64.905 63.100 0.076 0.000 0.828 219 P CB 0.196 31.929 31.700 0.055 0.000 0.788 220 T N -4.831 109.780 114.554 0.094 0.000 2.864 220 T HA 0.376 4.726 4.350 0.000 0.000 0.289 220 T C 0.855 175.641 174.700 0.142 0.000 1.082 220 T CA -0.860 61.308 62.100 0.113 0.000 1.009 220 T CB 0.856 69.765 68.868 0.069 0.000 1.234 220 T HN -0.304 nan 8.240 nan 0.000 0.526 221 L N 0.931 122.258 121.223 0.172 0.000 1.989 221 L HA 0.009 4.349 4.340 0.000 0.000 0.211 221 L C 2.269 179.247 176.870 0.180 0.000 1.071 221 L CA 1.892 56.840 54.840 0.179 0.000 0.749 221 L CB -1.404 40.762 42.059 0.178 0.000 0.890 221 L HN 0.765 nan 8.230 nan 0.000 0.431 222 D N -0.670 119.811 120.400 0.135 0.000 2.123 222 D HA -0.167 4.473 4.640 0.000 0.000 0.196 222 D C 2.155 178.563 176.300 0.179 0.000 0.992 222 D CA 0.925 55.005 54.000 0.134 0.000 0.833 222 D CB 0.080 40.925 40.800 0.075 0.000 0.954 222 D HN 0.365 nan 8.370 nan 0.000 0.455 223 E N 0.004 120.286 120.200 0.138 0.000 2.077 223 E HA -0.102 4.248 4.350 0.000 0.000 0.193 223 E C 2.111 178.793 176.600 0.136 0.000 0.989 223 E CA 1.035 57.510 56.400 0.126 0.000 0.800 223 E CB -0.320 29.437 29.700 0.094 0.000 0.746 223 E HN 0.308 nan 8.360 nan 0.000 0.452 224 T N 1.145 115.783 114.554 0.140 0.000 2.770 224 T HA -0.103 4.247 4.350 0.000 0.000 0.263 224 T C 1.655 176.434 174.700 0.133 0.000 1.039 224 T CA 0.878 63.040 62.100 0.103 0.000 1.142 224 T CB -0.479 68.441 68.868 0.086 0.000 0.868 224 T HN 0.134 nan 8.240 nan 0.000 0.435 225 F N 2.091 122.091 119.950 0.083 0.000 2.095 225 F HA -0.011 4.516 4.527 0.000 0.000 0.298 225 F C 2.450 178.335 175.800 0.142 0.000 1.104 225 F CA 1.447 59.528 58.000 0.136 0.000 1.232 225 F CB -0.696 38.391 39.000 0.144 0.000 0.987 225 F HN 0.193 nan 8.300 nan 0.000 0.475 226 G N 0.458 109.484 108.800 0.378 0.000 2.442 226 G HA2 -0.301 3.659 3.960 0.000 0.000 0.219 226 G HA3 -0.301 3.659 3.960 0.000 0.000 0.219 226 G C 1.548 176.534 174.900 0.144 0.000 1.141 226 G CA 1.018 46.279 45.100 0.269 0.000 0.763 226 G HN 0.447 nan 8.290 nan 0.000 0.554 227 L N 0.690 121.971 121.223 0.098 0.000 1.994 227 L HA 0.050 4.390 4.340 0.000 0.000 0.208 227 L C 2.674 179.510 176.870 -0.056 0.000 1.071 227 L CA 1.505 56.379 54.840 0.057 0.000 0.745 227 L CB -0.482 41.593 42.059 0.028 0.000 0.892 227 L HN 0.252 nan 8.230 nan 0.000 0.431 228 I N -0.224 120.251 120.570 -0.157 0.000 2.179 228 I HA -0.282 3.888 4.170 0.000 0.000 0.242 228 I C 2.221 178.156 176.117 -0.303 0.000 1.088 228 I CA 1.684 62.787 61.300 -0.328 0.000 1.357 228 I CB -0.523 37.202 38.000 -0.459 0.000 1.051 228 I HN 0.382 nan 8.210 nan 0.000 0.409 229 D N 0.483 120.791 120.400 -0.154 0.000 2.149 229 D HA -0.164 4.476 4.640 0.000 0.000 0.198 229 D C 2.087 178.444 176.300 0.096 0.000 0.990 229 D CA 1.508 55.559 54.000 0.086 0.000 0.839 229 D CB 0.053 40.980 40.800 0.211 0.000 0.948 229 D HN 0.180 nan 8.370 nan 0.000 0.460 230 T N -0.481 114.131 114.554 0.097 0.000 2.737 230 T HA -0.072 4.278 4.350 0.000 0.000 0.265 230 T C 1.914 176.720 174.700 0.177 0.000 1.038 230 T CA 1.546 63.743 62.100 0.161 0.000 1.144 230 T CB -0.443 68.566 68.868 0.235 0.000 0.866 230 T HN 0.241 nan 8.240 nan 0.000 0.434 231 A N 1.424 124.293 122.820 0.082 0.000 1.898 231 A HA -0.095 4.225 4.320 0.000 0.000 0.216 231 A C 2.190 179.765 177.584 -0.014 0.000 1.181 231 A CA 1.940 53.980 52.037 0.004 0.000 0.620 231 A CB -0.573 18.216 19.000 -0.352 0.000 0.819 231 A HN 0.473 nan 8.150 nan 0.000 0.442 232 E N 0.255 120.397 120.200 -0.095 0.000 2.150 232 E HA -0.197 4.153 4.350 0.000 0.000 0.193 232 E C 1.893 178.521 176.600 0.047 0.000 0.985 232 E CA 1.740 58.093 56.400 -0.079 0.000 0.814 232 E CB -0.149 29.431 29.700 -0.199 0.000 0.752 232 E HN 0.447 nan 8.360 nan 0.000 0.466 233 K N -0.027 120.425 120.400 0.086 0.000 2.057 233 K HA -0.005 4.315 4.320 0.000 0.000 0.206 233 K C 2.205 178.847 176.600 0.070 0.000 1.050 233 K CA 1.590 57.935 56.287 0.096 0.000 0.935 233 K CB -0.874 31.691 32.500 0.108 0.000 0.715 233 K HN 0.097 nan 8.250 nan 0.000 0.439 234 S N -0.386 115.367 115.700 0.088 0.000 2.356 234 S HA -0.076 4.394 4.470 0.000 0.000 0.223 234 S C 1.992 176.610 174.600 0.030 0.000 1.032 234 S CA 1.336 59.583 58.200 0.079 0.000 1.005 234 S CB -0.615 62.679 63.200 0.157 0.000 0.867 234 S HN 0.445 nan 8.310 nan 0.000 0.449 235 A N 1.051 123.897 122.820 0.043 0.000 1.908 235 A HA -0.210 4.110 4.320 0.000 0.000 0.218 235 A C 2.191 179.763 177.584 -0.020 0.000 1.181 235 A CA 2.011 54.057 52.037 0.016 0.000 0.627 235 A CB -1.059 17.971 19.000 0.050 0.000 0.818 235 A HN 0.763 nan 8.150 nan 0.000 0.445 236 Q N -0.323 119.483 119.800 0.010 0.000 2.084 236 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 236 Q C 1.954 177.934 176.000 -0.033 0.000 0.978 236 Q CA 2.048 57.856 55.803 0.009 0.000 0.844 236 Q CB -0.226 28.539 28.738 0.046 0.000 0.898 236 Q HN 0.410 nan 8.270 nan 0.000 0.426 237 V N 1.070 120.961 119.914 -0.038 0.000 2.343 237 V HA -0.278 3.842 4.120 0.000 0.000 0.247 237 V C 2.355 178.354 176.094 -0.158 0.000 1.051 237 V CA 1.548 63.809 62.300 -0.065 0.000 1.036 237 V CB -0.501 31.300 31.823 -0.037 0.000 0.654 237 V HN 0.395 nan 8.190 nan 0.000 0.451 238 L N -0.568 120.509 121.223 -0.243 0.000 2.046 238 L HA -0.164 4.176 4.340 0.000 0.000 0.208 238 L C 2.501 178.953 176.870 -0.696 0.000 1.077 238 L CA 1.176 55.669 54.840 -0.579 0.000 0.747 238 L CB -0.755 40.946 42.059 -0.596 0.000 0.896 238 L HN 0.187 nan 8.230 nan 0.000 0.432 239 V N 0.066 119.783 119.914 -0.328 0.000 2.332 239 V HA -0.326 3.794 4.120 0.000 0.000 0.248 239 V C 2.513 178.554 176.094 -0.088 0.000 1.055 239 V CA 1.893 64.108 62.300 -0.141 0.000 1.038 239 V CB -0.534 31.273 31.823 -0.027 0.000 0.651 239 V HN 0.438 nan 8.190 nan 0.000 0.450 240 K N -0.544 119.801 120.400 -0.092 0.000 2.025 240 K HA -0.114 4.206 4.320 0.000 0.000 0.207 240 K C 2.071 178.648 176.600 -0.037 0.000 1.049 240 K CA 1.350 57.611 56.287 -0.043 0.000 0.933 240 K CB -0.427 32.053 32.500 -0.034 0.000 0.714 240 K HN 0.313 nan 8.250 nan 0.000 0.438 241 V N 1.033 120.889 119.914 -0.098 0.000 2.233 241 V HA -0.295 3.825 4.120 0.000 0.000 0.247 241 V C 2.044 178.192 176.094 0.090 0.000 1.050 241 V CA 1.766 64.042 62.300 -0.040 0.000 1.010 241 V CB -0.687 31.076 31.823 -0.101 0.000 0.637 241 V HN 0.328 nan 8.190 nan 0.000 0.444 242 Y N 0.270 120.569 120.300 -0.001 0.000 2.151 242 Y HA -0.260 4.290 4.550 0.000 0.000 0.284 242 Y C 2.844 178.744 175.900 -0.000 0.000 1.166 242 Y CA 0.996 59.093 58.100 -0.005 0.000 1.163 242 Y CB -0.372 38.082 38.460 -0.009 0.000 0.974 242 Y HN 0.235 nan 8.280 nan 0.000 0.511 243 S N -0.007 115.787 115.700 0.156 0.000 2.442 243 S HA -0.147 4.323 4.470 0.000 0.000 0.236 243 S C 1.611 176.247 174.600 0.061 0.000 1.007 243 S CA 1.060 59.312 58.200 0.086 0.000 0.965 243 S CB -0.225 63.007 63.200 0.053 0.000 0.773 243 S HN 0.435 nan 8.310 nan 0.000 0.504 244 M N -0.099 119.539 119.600 0.063 0.000 2.495 244 M HA 0.200 4.680 4.480 0.000 0.000 0.237 244 M C 1.475 177.804 176.300 0.048 0.000 1.131 244 M CA 0.463 55.789 55.300 0.045 0.000 1.032 244 M CB 0.606 33.226 32.600 0.034 0.000 1.513 244 M HN 0.482 nan 8.290 nan 0.000 0.488 245 G N 0.059 108.898 108.800 0.066 0.000 2.260 245 G HA2 0.037 3.997 3.960 0.000 0.000 0.179 245 G HA3 0.037 3.997 3.960 0.000 0.000 0.179 245 G C 0.364 175.302 174.900 0.063 0.000 1.002 245 G CA -0.400 44.730 45.100 0.051 0.000 0.677 245 G HN 0.847 nan 8.290 nan 0.000 0.486 246 G N -0.604 108.264 108.800 0.113 0.000 2.612 246 G HA2 0.248 4.208 3.960 0.000 0.000 0.686 246 G HA3 0.248 4.208 3.960 0.000 0.000 0.686 246 G C -0.079 174.887 174.900 0.110 0.000 1.274 246 G CA -0.144 45.041 45.100 0.143 0.000 0.849 246 G HN 0.983 nan 8.290 nan 0.000 0.595 247 M N 0.827 120.499 119.600 0.120 0.000 2.238 247 M HA 0.222 4.702 4.480 0.000 0.000 0.350 247 M C 1.618 177.949 176.300 0.051 0.000 1.321 247 M CA 0.295 55.643 55.300 0.080 0.000 1.097 247 M CB 1.133 33.785 32.600 0.087 0.000 1.713 247 M HN 0.703 nan 8.290 nan 0.000 0.455 248 K N 2.369 122.792 120.400 0.039 0.000 2.284 248 K HA 0.022 4.342 4.320 0.000 0.000 0.198 248 K C 0.171 176.787 176.600 0.027 0.000 1.048 248 K CA 0.794 57.099 56.287 0.029 0.000 0.987 248 K CB 0.650 33.164 32.500 0.024 0.000 0.800 248 K HN 0.758 nan 8.250 nan 0.000 0.486 249 Q N -0.689 119.129 119.800 0.029 0.000 2.575 249 Q HA 0.303 4.643 4.340 0.000 0.000 0.290 249 Q C -1.124 174.895 176.000 0.032 0.000 0.963 249 Q CA -0.822 54.998 55.803 0.027 0.000 0.783 249 Q CB 1.852 30.603 28.738 0.022 0.000 1.467 249 Q HN 0.006 nan 8.270 nan 0.000 0.402 250 T N -0.862 113.711 114.554 0.032 0.000 2.653 250 T HA 0.538 4.888 4.350 0.000 0.000 0.306 250 T C -1.125 173.595 174.700 0.034 0.000 1.426 250 T CA -0.686 61.436 62.100 0.036 0.000 1.008 250 T CB 1.042 69.939 68.868 0.049 0.000 1.692 250 T HN 0.540 nan 8.240 nan 0.000 0.483 251 I N 3.421 124.013 120.570 0.038 0.000 2.471 251 I HA 0.268 4.438 4.170 0.000 0.000 0.286 251 I C 1.184 177.326 176.117 0.042 0.000 1.079 251 I CA -0.380 60.940 61.300 0.033 0.000 1.398 251 I CB 1.181 39.199 38.000 0.030 0.000 1.403 251 I HN 0.693 nan 8.210 nan 0.000 0.530 252 S N 6.390 122.110 115.700 0.033 0.000 2.593 252 S HA 0.142 4.612 4.470 0.000 0.000 0.269 252 S C 1.237 175.863 174.600 0.044 0.000 1.334 252 S CA -0.537 57.685 58.200 0.037 0.000 1.015 252 S CB 1.276 64.493 63.200 0.028 0.000 0.912 252 S HN 0.792 nan 8.310 nan 0.000 0.541 253 R N 0.651 121.181 120.500 0.051 0.000 2.091 253 R HA -0.127 4.213 4.340 0.000 0.000 0.238 253 R C 1.670 177.996 176.300 0.043 0.000 1.136 253 R CA 1.676 57.813 56.100 0.062 0.000 0.959 253 R CB -0.332 30.004 30.300 0.061 0.000 0.856 253 R HN 0.765 nan 8.270 nan 0.000 0.437 254 E N 0.781 120.999 120.200 0.030 0.000 2.072 254 E HA -0.171 4.179 4.350 0.000 0.000 0.191 254 E C 1.869 178.475 176.600 0.011 0.000 0.985 254 E CA 1.286 57.698 56.400 0.020 0.000 0.801 254 E CB -0.062 29.648 29.700 0.017 0.000 0.750 254 E HN 0.532 nan 8.360 nan 0.000 0.452 255 E N 0.527 120.733 120.200 0.011 0.000 2.077 255 E HA -0.124 4.226 4.350 0.000 0.000 0.193 255 E C 2.296 178.887 176.600 -0.015 0.000 0.989 255 E CA 0.616 57.018 56.400 0.003 0.000 0.800 255 E CB -0.099 29.606 29.700 0.007 0.000 0.746 255 E HN 0.174 nan 8.360 nan 0.000 0.452 256 L N 0.650 121.862 121.223 -0.019 0.000 2.083 256 L HA -0.196 4.144 4.340 0.000 0.000 0.209 256 L C 2.368 179.180 176.870 -0.098 0.000 1.083 256 L CA 0.886 55.681 54.840 -0.074 0.000 0.752 256 L CB -0.313 41.726 42.059 -0.033 0.000 0.899 256 L HN 0.191 nan 8.230 nan 0.000 0.433 257 I N -0.348 120.197 120.570 -0.042 0.000 2.252 257 I HA -0.262 3.908 4.170 0.000 0.000 0.245 257 I C 2.809 178.908 176.117 -0.029 0.000 1.102 257 I CA 1.090 62.370 61.300 -0.034 0.000 1.385 257 I CB -0.476 37.523 38.000 -0.003 0.000 1.064 257 I HN 0.190 nan 8.210 nan 0.000 0.414 258 A N 0.888 123.699 122.820 -0.015 0.000 1.877 258 A HA -0.235 4.085 4.320 0.000 0.000 0.216 258 A C 2.272 179.865 177.584 0.015 0.000 1.186 258 A CA 1.625 53.661 52.037 -0.002 0.000 0.620 258 A CB -0.877 18.125 19.000 0.003 0.000 0.822 258 A HN 0.383 nan 8.150 nan 0.000 0.443 259 L N 0.204 121.432 121.223 0.009 0.000 2.012 259 L HA -0.087 4.253 4.340 0.000 0.000 0.210 259 L C 2.410 179.330 176.870 0.084 0.000 1.073 259 L CA 2.503 57.378 54.840 0.058 0.000 0.748 259 L CB -1.116 40.905 42.059 -0.064 0.000 0.891 259 L HN 0.312 nan 8.230 nan 0.000 0.431 260 G N -0.706 108.067 108.800 -0.046 0.000 2.446 260 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 260 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 260 G C 1.610 176.521 174.900 0.018 0.000 1.168 260 G CA 0.743 45.809 45.100 -0.057 0.000 0.771 260 G HN 0.294 nan 8.290 nan 0.000 0.551 261 K N 0.510 120.914 120.400 0.005 0.000 2.009 261 K HA -0.109 4.211 4.320 0.000 0.000 0.210 261 K C 2.451 179.045 176.600 -0.010 0.000 1.049 261 K CA 1.372 57.658 56.287 -0.002 0.000 0.929 261 K CB -0.469 32.024 32.500 -0.011 0.000 0.714 261 K HN 0.243 nan 8.250 nan 0.000 0.440 262 R N 0.615 121.111 120.500 -0.007 0.000 2.083 262 R HA -0.100 4.240 4.340 0.000 0.000 0.237 262 R C 1.689 177.832 176.300 -0.261 0.000 1.137 262 R CA 1.489 57.509 56.100 -0.134 0.000 0.951 262 R CB -0.592 29.619 30.300 -0.147 0.000 0.851 262 R HN 0.123 nan 8.270 nan 0.000 0.434 263 F N 0.413 120.325 119.950 -0.063 0.000 2.664 263 F HA 0.333 4.860 4.527 0.000 0.000 0.301 263 F C 1.229 176.998 175.800 -0.051 0.000 1.126 263 F CA 0.321 58.286 58.000 -0.058 0.000 1.373 263 F CB 0.086 39.042 39.000 -0.073 0.000 1.042 263 F HN 0.300 nan 8.300 nan 0.000 0.535 264 G N 1.566 110.394 108.800 0.047 0.000 2.393 264 G HA2 -0.185 3.775 3.960 0.000 0.000 0.299 264 G HA3 -0.185 3.775 3.960 0.000 0.000 0.299 264 G C -0.402 174.519 174.900 0.036 0.000 0.990 264 G CA 0.494 45.608 45.100 0.023 0.000 1.118 264 G HN 0.354 nan 8.290 nan 0.000 0.513 265 V N -0.241 119.691 119.914 0.032 0.000 2.876 265 V HA 0.871 4.991 4.120 0.000 0.000 0.312 265 V C 0.215 176.301 176.094 -0.013 0.000 1.085 265 V CA 0.066 62.371 62.300 0.009 0.000 0.945 265 V CB 2.517 34.336 31.823 -0.008 0.000 1.017 265 V HN 0.859 nan 8.190 nan 0.000 0.428 266 T N 6.908 121.461 114.554 -0.001 0.000 2.801 266 T HA 0.613 4.963 4.350 0.000 0.000 0.306 266 T C -2.624 172.091 174.700 0.025 0.000 1.020 266 T CA -1.523 60.581 62.100 0.007 0.000 0.948 266 T CB 1.092 69.974 68.868 0.025 0.000 0.962 266 T HN 0.560 nan 8.240 nan 0.000 0.465 267 P HA 0.189 nan 4.420 nan 0.000 0.271 267 P C -0.289 177.177 177.300 0.276 0.000 1.216 267 P CA -0.801 62.331 63.100 0.053 0.000 0.776 267 P CB 0.346 31.930 31.700 -0.194 0.000 0.881 268 L N 2.859 124.387 121.223 0.508 0.000 2.660 268 L HA 0.007 4.347 4.340 0.000 0.000 0.272 268 L C 1.408 178.458 176.870 0.298 0.000 1.194 268 L CA 0.508 55.560 54.840 0.353 0.000 0.945 268 L CB -0.636 41.612 42.059 0.314 0.000 1.212 268 L HN 0.561 nan 8.230 nan 0.000 0.490 269 A N 3.421 126.350 122.820 0.181 0.000 1.883 269 A HA -0.227 4.093 4.320 0.000 0.000 0.217 269 A C 2.237 179.894 177.584 0.122 0.000 1.186 269 A CA 2.091 54.211 52.037 0.139 0.000 0.624 269 A CB -0.979 18.076 19.000 0.092 0.000 0.822 269 A HN 1.011 nan 8.150 nan 0.000 0.444 270 S N 0.272 116.029 115.700 0.096 0.000 2.383 270 S HA -0.046 4.424 4.470 0.000 0.000 0.229 270 S C 1.967 176.598 174.600 0.052 0.000 1.030 270 S CA 1.419 59.657 58.200 0.063 0.000 1.002 270 S CB -0.753 62.475 63.200 0.047 0.000 0.829 270 S HN 1.055 nan 8.310 nan 0.000 0.467 271 A N 0.847 123.696 122.820 0.048 0.000 2.172 271 A HA 0.338 4.658 4.320 0.000 0.000 0.216 271 A C 1.925 179.576 177.584 0.111 0.000 1.154 271 A CA 0.786 52.812 52.037 -0.017 0.000 0.701 271 A CB -0.519 18.289 19.000 -0.319 0.000 0.789 271 A HN 0.584 nan 8.150 nan 0.000 0.465 272 L N -1.614 119.709 121.223 0.167 0.000 2.808 272 L HA 0.350 4.690 4.340 0.000 0.000 0.246 272 L C 0.816 177.744 176.870 0.097 0.000 1.153 272 L CA 0.330 55.267 54.840 0.161 0.000 0.956 272 L CB 0.583 42.754 42.059 0.186 0.000 1.270 272 L HN 0.283 nan 8.230 nan 0.000 0.528 273 A N 0.801 123.665 122.820 0.074 0.000 3.317 273 A HA 0.543 4.863 4.320 0.000 0.000 0.307 273 A C -0.174 177.433 177.584 0.038 0.000 1.003 273 A CA -0.416 51.652 52.037 0.052 0.000 0.882 273 A CB 0.069 19.098 19.000 0.048 0.000 1.136 273 A HN 0.106 nan 8.150 nan 0.000 0.488 274 L N 0.000 121.244 121.223 0.034 0.000 2.949 274 L HA 0.000 4.340 4.340 0.000 0.000 0.249 274 L CA 0.000 54.853 54.840 0.021 0.000 0.813 274 L CB 0.000 42.069 42.059 0.017 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502