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 2rfb_1_C DATA FIRST_RESID 12 DATA SEQUENCE LNDPVHYDGA WHVYKYSDVK HVLMNDKIFS SNXXXXXXXX GGISFITMDN DATA SEQUENCE PEHKEFRDIS APYFLPSKIN DYKDFIEETS NDLIKNIDNK DIISEYAVRL DATA SEQUENCE PVNIISKILG IPDSDMPLFK LWSDYIIGNK RDENFNYVNN RMVSRLLEIF DATA SEQUENCE KSDSHGIINV LAGSSLKNRK LTMDEKIKYI MLLIIGGNET TTNLIGNMIR DATA SEQUENCE VIDENPDIID DALKNRSGFV EETLRYYSPI QFLPHRFAAE DSYINNKKIK DATA SEQUENCE KGDQVIVYLG SANRDETFFD EPDLFKIGRR EMHLAFGIGI HMCLGAPLAR DATA SEQUENCE LEASIALNDI LNHFKRIKID YKKSRLLDNK MVLGYDKLFL S 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.887 176.870 0.029 0.000 1.165 12 L CA 0.000 54.865 54.840 0.042 0.000 0.813 12 L CB 0.000 42.074 42.059 0.025 0.000 0.961 13 N N 1.263 120.001 118.700 0.063 0.000 2.653 13 N HA 0.287 5.027 4.740 0.001 0.000 0.261 13 N C -1.387 174.236 175.510 0.188 0.000 1.216 13 N CA -0.526 52.569 53.050 0.077 0.000 0.784 13 N CB 1.484 39.941 38.487 -0.049 0.000 1.327 13 N HN 0.309 nan 8.380 nan 0.000 0.539 14 D N 1.502 121.997 120.400 0.157 0.000 2.423 14 D HA 0.121 4.762 4.640 0.001 0.000 0.238 14 D C -1.892 174.557 176.300 0.248 0.000 1.142 14 D CA -0.604 53.499 54.000 0.171 0.000 0.884 14 D CB 0.432 41.311 40.800 0.131 0.000 1.199 14 D HN 0.280 nan 8.370 nan 0.000 0.438 15 P HA -0.036 nan 4.420 nan 0.000 0.264 15 P C -0.420 177.171 177.300 0.485 0.000 1.183 15 P CA 0.006 63.282 63.100 0.293 0.000 0.763 15 P CB 0.363 32.158 31.700 0.158 0.000 0.807 16 V N 0.476 120.697 119.914 0.512 0.000 2.914 16 V HA 0.524 4.644 4.120 0.001 0.000 0.314 16 V C -0.546 175.736 176.094 0.312 0.000 1.084 16 V CA -0.786 61.784 62.300 0.451 0.000 0.963 16 V CB 2.356 34.418 31.823 0.397 0.000 1.025 16 V HN 0.634 nan 8.190 nan 0.000 0.432 17 H N 3.826 122.818 119.070 -0.131 0.000 2.511 17 H HA 0.531 5.088 4.556 0.001 0.000 0.328 17 H C -1.260 174.019 175.328 -0.083 0.000 1.044 17 H CA -0.194 55.581 56.048 -0.455 0.000 1.212 17 H CB 1.758 30.799 29.762 -1.201 0.000 1.428 17 H HN 1.040 nan 8.280 nan 0.000 0.483 18 Y N 3.279 123.403 120.300 -0.293 0.000 2.990 18 Y HA 0.220 4.770 4.550 0.001 0.000 0.240 18 Y C -1.112 174.692 175.900 -0.161 0.000 1.060 18 Y CA -0.793 57.194 58.100 -0.188 0.000 1.167 18 Y CB 0.255 38.620 38.460 -0.160 0.000 1.242 18 Y HN 0.435 nan 8.280 nan 0.000 0.650 19 D N -0.618 119.633 120.400 -0.248 0.000 4.570 19 D HA 0.156 4.797 4.640 0.001 0.000 0.218 19 D C 0.766 176.941 176.300 -0.209 0.000 1.436 19 D CA -0.030 53.881 54.000 -0.147 0.000 0.881 19 D CB -0.193 40.547 40.800 -0.101 0.000 1.344 19 D HN 0.835 nan 8.370 nan 0.000 0.934 20 G N 0.138 108.786 108.800 -0.253 0.000 2.323 20 G HA2 0.212 4.173 3.960 0.001 0.000 0.292 20 G HA3 0.212 4.173 3.960 0.001 0.000 0.292 20 G C 0.294 175.019 174.900 -0.291 0.000 1.040 20 G CA 0.515 45.513 45.100 -0.170 0.000 0.942 20 G HN 1.424 nan 8.290 nan 0.000 0.506 21 A N -1.617 120.752 122.820 -0.752 0.000 2.590 21 A HA 0.632 4.953 4.320 0.001 0.000 0.294 21 A C -0.849 176.262 177.584 -0.789 0.000 1.046 21 A CA -0.607 51.070 52.037 -0.601 0.000 0.684 21 A CB 0.580 19.262 19.000 -0.532 0.000 1.279 21 A HN 0.895 nan 8.150 nan 0.000 0.415 22 W N 1.763 122.855 121.300 -0.346 0.000 2.365 22 W HA 0.576 5.237 4.660 0.001 0.000 0.316 22 W C 0.297 176.529 176.519 -0.477 0.000 1.164 22 W CA 0.389 57.614 57.345 -0.200 0.000 1.204 22 W CB 0.905 30.341 29.460 -0.040 0.000 1.213 22 W HN 0.545 nan 8.180 nan 0.000 0.539 23 H N 2.651 121.706 119.070 -0.026 0.000 2.551 23 H HA 0.398 4.955 4.556 0.001 0.000 0.321 23 H C -0.832 174.271 175.328 -0.375 0.000 1.028 23 H CA -0.716 55.190 56.048 -0.237 0.000 1.215 23 H CB 1.474 31.000 29.762 -0.392 0.000 1.414 23 H HN 0.038 nan 8.280 nan 0.000 0.480 24 V N 5.354 125.112 119.914 -0.261 0.000 2.334 24 V HA 0.063 4.183 4.120 0.001 0.000 0.281 24 V C -0.166 175.814 176.094 -0.191 0.000 1.016 24 V CA -0.256 61.925 62.300 -0.197 0.000 0.832 24 V CB 0.553 32.286 31.823 -0.150 0.000 0.999 24 V HN 0.787 nan 8.190 nan 0.000 0.439 25 Y N 2.059 122.414 120.300 0.091 0.000 2.500 25 Y HA 0.298 4.849 4.550 0.001 0.000 0.284 25 Y C 1.403 177.354 175.900 0.085 0.000 1.118 25 Y CA -0.140 57.999 58.100 0.065 0.000 1.241 25 Y CB 0.522 38.973 38.460 -0.015 0.000 1.171 25 Y HN 0.340 nan 8.280 nan 0.000 0.540 26 K N 0.820 121.360 120.400 0.233 0.000 2.249 26 K HA -0.003 4.318 4.320 0.001 0.000 0.280 26 K C 0.218 176.920 176.600 0.170 0.000 1.033 26 K CA -0.237 56.176 56.287 0.210 0.000 0.946 26 K CB 0.712 33.324 32.500 0.187 0.000 1.005 26 K HN 0.141 nan 8.250 nan 0.000 0.469 27 Y N 2.594 122.932 120.300 0.062 0.000 2.002 27 Y HA -0.438 4.113 4.550 0.001 0.000 0.268 27 Y C 2.701 178.480 175.900 -0.202 0.000 1.177 27 Y CA 2.499 60.541 58.100 -0.097 0.000 1.111 27 Y CB -0.378 37.959 38.460 -0.205 0.000 0.952 27 Y HN 0.838 nan 8.280 nan 0.000 0.491 28 S N 0.002 115.834 115.700 0.220 0.000 2.406 28 S HA -0.333 4.138 4.470 0.001 0.000 0.242 28 S C 1.710 176.356 174.600 0.077 0.000 1.079 28 S CA 2.326 60.639 58.200 0.189 0.000 1.133 28 S CB -0.715 62.661 63.200 0.294 0.000 1.005 28 S HN 0.698 nan 8.310 nan 0.000 0.443 29 D N 0.000 120.432 120.400 0.053 0.000 2.194 29 D HA 0.027 4.667 4.640 0.001 0.000 0.204 29 D C 2.136 178.400 176.300 -0.060 0.000 0.964 29 D CA 1.022 55.028 54.000 0.009 0.000 0.846 29 D CB -0.477 40.326 40.800 0.004 0.000 0.962 29 D HN 0.390 nan 8.370 nan 0.000 0.490 30 V N 1.140 120.988 119.914 -0.111 0.000 2.379 30 V HA -0.181 3.939 4.120 0.001 0.000 0.245 30 V C 2.492 178.458 176.094 -0.214 0.000 1.044 30 V CA 1.240 63.431 62.300 -0.182 0.000 1.036 30 V CB -0.333 31.378 31.823 -0.185 0.000 0.664 30 V HN 0.106 nan 8.190 nan 0.000 0.453 31 K N -0.519 119.723 120.400 -0.264 0.000 2.020 31 K HA -0.289 4.032 4.320 0.001 0.000 0.212 31 K C 2.340 178.897 176.600 -0.072 0.000 1.050 31 K CA 2.091 58.253 56.287 -0.208 0.000 0.929 31 K CB -0.393 31.979 32.500 -0.212 0.000 0.714 31 K HN 0.613 nan 8.250 nan 0.000 0.443 32 H N 0.016 119.028 119.070 -0.095 0.000 2.353 32 H HA -0.103 4.453 4.556 0.001 0.000 0.300 32 H C 1.943 177.249 175.328 -0.038 0.000 1.090 32 H CA 1.742 57.772 56.048 -0.030 0.000 1.327 32 H CB 0.097 29.857 29.762 -0.004 0.000 1.383 32 H HN 0.036 nan 8.280 nan 0.000 0.508 33 V N 1.362 121.134 119.914 -0.236 0.000 2.244 33 V HA -0.240 3.880 4.120 0.001 0.000 0.244 33 V C 2.898 178.863 176.094 -0.214 0.000 1.042 33 V CA 1.195 63.186 62.300 -0.514 0.000 1.006 33 V CB -0.593 30.778 31.823 -0.754 0.000 0.641 33 V HN 0.329 nan 8.190 nan 0.000 0.446 34 L N -0.989 120.130 121.223 -0.173 0.000 2.127 34 L HA -0.158 4.183 4.340 0.001 0.000 0.211 34 L C 2.262 179.107 176.870 -0.041 0.000 1.089 34 L CA 2.057 56.847 54.840 -0.085 0.000 0.757 34 L CB -1.153 40.853 42.059 -0.087 0.000 0.899 34 L HN 0.365 nan 8.230 nan 0.000 0.434 35 M N -1.294 118.266 119.600 -0.067 0.000 2.492 35 M HA -0.050 4.430 4.480 0.001 0.000 0.262 35 M C 0.493 176.767 176.300 -0.044 0.000 1.090 35 M CA 0.561 55.835 55.300 -0.045 0.000 1.110 35 M CB 0.038 32.617 32.600 -0.034 0.000 1.407 35 M HN 0.159 nan 8.290 nan 0.000 0.470 36 N N 1.383 120.052 118.700 -0.052 0.000 3.131 36 N HA -0.002 4.738 4.740 0.001 0.000 0.312 36 N C 0.131 175.669 175.510 0.045 0.000 1.433 36 N CA 0.092 53.124 53.050 -0.029 0.000 1.141 36 N CB 0.143 38.557 38.487 -0.122 0.000 1.431 36 N HN 0.383 nan 8.380 nan 0.000 0.523 37 D N 1.218 121.636 120.400 0.030 0.000 2.191 37 D HA -0.259 4.381 4.640 0.001 0.000 0.195 37 D C 1.260 177.570 176.300 0.016 0.000 1.003 37 D CA 1.455 55.481 54.000 0.043 0.000 0.867 37 D CB 0.157 40.960 40.800 0.004 0.000 0.926 37 D HN 0.328 nan 8.370 nan 0.000 0.450 38 K N 0.641 121.026 120.400 -0.025 0.000 2.228 38 K HA 0.049 4.369 4.320 0.001 0.000 0.202 38 K C 2.522 179.052 176.600 -0.117 0.000 1.051 38 K CA 0.300 56.557 56.287 -0.049 0.000 0.960 38 K CB -0.141 32.334 32.500 -0.041 0.000 0.743 38 K HN 0.325 nan 8.250 nan 0.000 0.458 39 I N 0.141 120.580 120.570 -0.219 0.000 2.385 39 I HA -0.038 4.133 4.170 0.001 0.000 0.244 39 I C 0.359 176.117 176.117 -0.598 0.000 1.089 39 I CA 0.552 61.557 61.300 -0.491 0.000 1.410 39 I CB 0.089 37.622 38.000 -0.779 0.000 1.117 39 I HN -0.122 nan 8.210 nan 0.000 0.429 40 F N 1.822 121.742 119.950 -0.050 0.000 2.291 40 F HA 0.259 4.786 4.527 0.001 0.000 0.368 40 F C 0.994 176.779 175.800 -0.025 0.000 1.085 40 F CA -0.860 57.111 58.000 -0.047 0.000 1.165 40 F CB 0.410 39.356 39.000 -0.090 0.000 1.429 40 F HN -0.094 nan 8.300 nan 0.000 0.503 41 S N 0.890 116.664 115.700 0.123 0.000 2.617 41 S HA 0.180 4.651 4.470 0.001 0.000 0.259 41 S C 0.986 175.656 174.600 0.116 0.000 1.301 41 S CA -0.481 57.787 58.200 0.112 0.000 0.984 41 S CB 1.278 64.547 63.200 0.115 0.000 0.954 41 S HN 0.432 nan 8.310 nan 0.000 0.572 42 S N 1.421 117.169 115.700 0.081 0.000 2.539 42 S HA 0.235 4.706 4.470 0.001 0.000 0.221 42 S C 0.345 175.010 174.600 0.108 0.000 0.987 42 S CA -0.609 57.598 58.200 0.011 0.000 0.929 42 S CB -0.689 62.388 63.200 -0.205 0.000 0.832 42 S HN 0.840 nan 8.310 nan 0.000 0.492 53 G N 1.462 110.245 108.800 -0.028 0.000 2.896 53 G HA2 -0.341 3.619 3.960 0.001 0.000 0.412 53 G HA3 -0.341 3.619 3.960 0.001 0.000 0.412 53 G C 0.904 175.770 174.900 -0.056 0.000 0.986 53 G CA 1.645 46.713 45.100 -0.054 0.000 0.812 53 G HN 1.173 nan 8.290 nan 0.000 0.907 54 I N 0.500 121.018 120.570 -0.087 0.000 3.176 54 I HA 0.400 4.570 4.170 0.001 0.000 0.339 54 I C 0.871 176.900 176.117 -0.147 0.000 1.505 54 I CA 0.380 61.615 61.300 -0.108 0.000 0.969 54 I CB 0.179 38.096 38.000 -0.139 0.000 1.636 54 I HN 0.723 nan 8.210 nan 0.000 0.523 55 S N 2.582 118.224 115.700 -0.095 0.000 3.416 55 S HA -0.318 4.152 4.470 0.001 0.000 0.627 55 S C 1.120 175.613 174.600 -0.179 0.000 2.746 55 S CA 2.002 60.140 58.200 -0.103 0.000 3.896 55 S CB -0.800 62.348 63.200 -0.087 0.000 0.264 55 S HN 0.664 nan 8.310 nan 0.000 1.229 56 F N 0.672 120.497 119.950 -0.209 0.000 2.604 56 F HA 0.315 4.842 4.527 0.001 0.000 0.298 56 F C 2.146 178.003 175.800 0.095 0.000 1.131 56 F CA 1.003 58.915 58.000 -0.147 0.000 1.457 56 F CB -0.467 38.443 39.000 -0.150 0.000 1.095 56 F HN 0.420 nan 8.300 nan 0.000 0.574 57 I N 1.612 122.024 120.570 -0.264 0.000 2.335 57 I HA -0.224 3.947 4.170 0.001 0.000 0.251 57 I C 1.600 177.602 176.117 -0.192 0.000 1.129 57 I CA 1.884 63.069 61.300 -0.192 0.000 1.402 57 I CB -0.192 37.632 38.000 -0.292 0.000 1.069 57 I HN 0.407 nan 8.210 nan 0.000 0.424 58 T N -1.914 112.573 114.554 -0.112 0.000 3.243 58 T HA 0.383 4.733 4.350 0.001 0.000 0.264 58 T C 0.264 174.957 174.700 -0.012 0.000 1.000 58 T CA -0.387 61.661 62.100 -0.086 0.000 0.901 58 T CB -0.226 68.587 68.868 -0.091 0.000 1.083 58 T HN 0.050 nan 8.240 nan 0.000 0.559 59 M N 1.789 121.439 119.600 0.083 0.000 2.537 59 M HA 0.485 4.965 4.480 0.001 0.000 0.324 59 M C -0.782 175.624 176.300 0.177 0.000 1.187 59 M CA -0.742 54.630 55.300 0.119 0.000 0.993 59 M CB 1.437 34.109 32.600 0.120 0.000 1.666 59 M HN 0.042 nan 8.290 nan 0.000 0.461 60 D N 0.395 120.868 120.400 0.122 0.000 2.326 60 D HA 0.189 4.830 4.640 0.001 0.000 0.251 60 D C 0.073 176.443 176.300 0.116 0.000 1.023 60 D CA -0.351 53.707 54.000 0.096 0.000 0.966 60 D CB 0.979 41.818 40.800 0.065 0.000 1.156 60 D HN 0.607 nan 8.370 nan 0.000 0.494 61 N N 0.082 118.821 118.700 0.065 0.000 2.571 61 N HA -0.014 4.727 4.740 0.001 0.000 0.189 61 N C -1.288 174.280 175.510 0.097 0.000 1.154 61 N CA -0.373 52.732 53.050 0.091 0.000 0.907 61 N CB 0.204 38.703 38.487 0.021 0.000 0.977 61 N HN 0.265 nan 8.380 nan 0.000 0.449 62 P HA -0.137 nan 4.420 nan 0.000 0.209 62 P C 1.302 178.676 177.300 0.123 0.000 1.203 62 P CA 0.869 64.019 63.100 0.084 0.000 0.916 62 P CB -0.277 31.462 31.700 0.065 0.000 0.763 63 E N -0.011 120.273 120.200 0.139 0.000 2.130 63 E HA -0.331 4.019 4.350 0.001 0.000 0.196 63 E C 2.062 178.823 176.600 0.269 0.000 0.998 63 E CA 1.568 58.088 56.400 0.199 0.000 0.806 63 E CB -1.026 28.768 29.700 0.157 0.000 0.738 63 E HN 0.364 nan 8.360 nan 0.000 0.459 64 H N 1.467 120.603 119.070 0.111 0.000 2.265 64 H HA -0.102 4.454 4.556 0.001 0.000 0.295 64 H C 1.968 177.357 175.328 0.102 0.000 1.084 64 H CA 2.556 58.670 56.048 0.109 0.000 1.261 64 H CB 0.089 29.902 29.762 0.085 0.000 1.360 64 H HN -0.063 nan 8.280 nan 0.000 0.487 65 K N 0.716 121.102 120.400 -0.023 0.000 2.211 65 K HA -0.128 4.193 4.320 0.001 0.000 0.204 65 K C 2.013 178.551 176.600 -0.103 0.000 1.047 65 K CA 1.470 57.682 56.287 -0.125 0.000 0.935 65 K CB -0.211 32.299 32.500 0.017 0.000 0.728 65 K HN 0.636 nan 8.250 nan 0.000 0.452 66 E N -1.053 119.158 120.200 0.018 0.000 2.478 66 E HA -0.079 4.272 4.350 0.001 0.000 0.198 66 E C 1.104 177.656 176.600 -0.079 0.000 1.046 66 E CA 0.403 56.803 56.400 0.000 0.000 0.870 66 E CB -0.004 29.729 29.700 0.054 0.000 0.818 66 E HN 0.191 nan 8.360 nan 0.000 0.527 67 F N -0.350 119.463 119.950 -0.229 0.000 2.419 67 F HA 0.163 4.690 4.527 0.001 0.000 0.283 67 F C 2.354 177.819 175.800 -0.559 0.000 1.044 67 F CA 0.241 58.082 58.000 -0.265 0.000 1.376 67 F CB 0.007 38.861 39.000 -0.243 0.000 1.131 67 F HN -0.196 nan 8.300 nan 0.000 0.585 68 R N 0.653 120.714 120.500 -0.731 0.000 2.073 68 R HA -0.159 4.182 4.340 0.001 0.000 0.234 68 R C 1.477 177.618 176.300 -0.264 0.000 1.134 68 R CA 2.047 57.678 56.100 -0.781 0.000 0.952 68 R CB -0.448 29.464 30.300 -0.647 0.000 0.850 68 R HN 0.047 nan 8.270 nan 0.000 0.433 69 D N 0.339 120.628 120.400 -0.185 0.000 2.351 69 D HA -0.105 4.536 4.640 0.001 0.000 0.216 69 D C 1.646 177.920 176.300 -0.044 0.000 0.968 69 D CA 0.713 54.660 54.000 -0.088 0.000 0.899 69 D CB 0.004 40.755 40.800 -0.082 0.000 0.907 69 D HN 0.394 nan 8.370 nan 0.000 0.514 70 I N 0.369 120.919 120.570 -0.035 0.000 2.202 70 I HA -0.252 3.919 4.170 0.001 0.000 0.242 70 I C 2.204 178.418 176.117 0.162 0.000 1.091 70 I CA 1.311 62.615 61.300 0.006 0.000 1.368 70 I CB -0.092 37.854 38.000 -0.089 0.000 1.058 70 I HN 0.019 nan 8.210 nan 0.000 0.410 71 S N 0.371 116.236 115.700 0.275 0.000 2.497 71 S HA 0.244 4.714 4.470 0.001 0.000 0.218 71 S C 2.114 177.008 174.600 0.490 0.000 1.023 71 S CA 0.255 58.764 58.200 0.515 0.000 0.913 71 S CB 0.056 63.668 63.200 0.687 0.000 0.800 71 S HN 0.310 nan 8.310 nan 0.000 0.505 72 A N 3.328 126.305 122.820 0.261 0.000 1.927 72 A HA -0.028 4.293 4.320 0.001 0.000 0.220 72 A C -0.161 177.485 177.584 0.103 0.000 1.185 72 A CA 1.835 53.990 52.037 0.197 0.000 0.639 72 A CB -1.987 17.051 19.000 0.063 0.000 0.820 72 A HN 0.542 nan 8.150 nan 0.000 0.451 73 P HA -0.057 nan 4.420 nan 0.000 0.234 73 P C 0.257 177.348 177.300 -0.347 0.000 1.167 73 P CA 0.836 63.766 63.100 -0.283 0.000 0.763 73 P CB -0.184 31.230 31.700 -0.476 0.000 0.835 74 Y N -3.317 117.015 120.300 0.055 0.000 2.478 74 Y HA 0.240 4.791 4.550 0.001 0.000 0.261 74 Y C 1.171 176.923 175.900 -0.247 0.000 1.127 74 Y CA 0.020 58.063 58.100 -0.094 0.000 1.288 74 Y CB -0.253 38.108 38.460 -0.166 0.000 1.084 74 Y HN -0.157 nan 8.280 nan 0.000 0.530 75 F N 0.134 120.187 119.950 0.173 0.000 2.684 75 F HA 0.254 4.781 4.527 0.001 0.000 0.298 75 F C 0.256 176.100 175.800 0.073 0.000 1.120 75 F CA -0.461 57.613 58.000 0.123 0.000 1.332 75 F CB 0.037 39.102 39.000 0.108 0.000 0.986 75 F HN -0.151 nan 8.300 nan 0.000 0.524 76 L N 2.030 123.348 121.223 0.158 0.000 2.426 76 L HA 0.095 4.436 4.340 0.001 0.000 0.271 76 L C -1.085 175.845 176.870 0.100 0.000 1.169 76 L CA -1.492 53.408 54.840 0.100 0.000 0.836 76 L CB 0.813 42.897 42.059 0.042 0.000 1.112 76 L HN -0.071 nan 8.230 nan 0.000 0.465 77 P HA -0.145 nan 4.420 nan 0.000 0.216 77 P C 1.403 178.749 177.300 0.078 0.000 1.150 77 P CA 1.080 64.233 63.100 0.088 0.000 0.843 77 P CB 0.251 31.996 31.700 0.075 0.000 0.787 78 S N 0.087 115.822 115.700 0.058 0.000 2.365 78 S HA -0.216 4.254 4.470 0.001 0.000 0.221 78 S C 1.852 176.479 174.600 0.046 0.000 1.037 78 S CA 1.726 59.952 58.200 0.044 0.000 1.060 78 S CB -0.940 62.276 63.200 0.026 0.000 0.974 78 S HN 0.123 nan 8.310 nan 0.000 0.427 79 K N 0.891 121.319 120.400 0.048 0.000 2.103 79 K HA 0.092 4.412 4.320 0.001 0.000 0.207 79 K C 1.852 178.513 176.600 0.102 0.000 1.048 79 K CA 0.759 57.079 56.287 0.055 0.000 0.930 79 K CB -0.411 32.127 32.500 0.065 0.000 0.716 79 K HN 0.220 nan 8.250 nan 0.000 0.444 80 I N 1.752 122.406 120.570 0.140 0.000 2.493 80 I HA -0.230 3.940 4.170 0.001 0.000 0.254 80 I C 1.957 178.204 176.117 0.216 0.000 1.160 80 I CA 1.074 62.505 61.300 0.218 0.000 1.445 80 I CB -1.039 37.066 38.000 0.175 0.000 1.086 80 I HN 0.354 nan 8.210 nan 0.000 0.433 81 N N 1.534 120.311 118.700 0.128 0.000 2.166 81 N HA -0.226 4.514 4.740 0.001 0.000 0.186 81 N C 1.182 176.732 175.510 0.066 0.000 1.019 81 N CA 1.401 54.510 53.050 0.098 0.000 0.856 81 N CB -0.206 38.321 38.487 0.067 0.000 0.993 81 N HN 0.258 nan 8.380 nan 0.000 0.426 82 D N -0.505 119.893 120.400 -0.003 0.000 2.354 82 D HA -0.155 4.486 4.640 0.001 0.000 0.216 82 D C 0.479 176.650 176.300 -0.214 0.000 0.970 82 D CA 0.778 54.694 54.000 -0.139 0.000 0.905 82 D CB -0.180 40.463 40.800 -0.261 0.000 0.903 82 D HN 0.529 nan 8.370 nan 0.000 0.508 83 Y N -0.210 120.101 120.300 0.017 0.000 2.467 83 Y HA 0.144 4.695 4.550 0.001 0.000 0.250 83 Y C 2.043 178.005 175.900 0.103 0.000 1.155 83 Y CA -0.388 57.731 58.100 0.031 0.000 1.249 83 Y CB 0.454 38.907 38.460 -0.012 0.000 1.146 83 Y HN -0.220 nan 8.280 nan 0.000 0.524 84 K N 0.918 121.438 120.400 0.200 0.000 2.001 84 K HA -0.249 4.071 4.320 0.001 0.000 0.214 84 K C 1.019 177.717 176.600 0.162 0.000 1.050 84 K CA 2.496 58.882 56.287 0.165 0.000 0.934 84 K CB -0.142 32.426 32.500 0.113 0.000 0.718 84 K HN 0.232 nan 8.250 nan 0.000 0.443 85 D N -0.267 120.215 120.400 0.136 0.000 2.123 85 D HA -0.166 4.474 4.640 0.001 0.000 0.196 85 D C 1.595 177.977 176.300 0.137 0.000 0.992 85 D CA 1.016 55.082 54.000 0.110 0.000 0.833 85 D CB -0.239 40.608 40.800 0.079 0.000 0.954 85 D HN 0.232 nan 8.370 nan 0.000 0.455 86 F N 0.797 120.784 119.950 0.061 0.000 2.126 86 F HA -0.171 4.356 4.527 0.001 0.000 0.299 86 F C 1.997 177.836 175.800 0.065 0.000 1.096 86 F CA 1.287 59.328 58.000 0.068 0.000 1.255 86 F CB -0.065 39.000 39.000 0.109 0.000 0.997 86 F HN -0.061 nan 8.300 nan 0.000 0.479 87 I N 0.078 120.842 120.570 0.322 0.000 2.252 87 I HA -0.252 3.918 4.170 0.001 0.000 0.245 87 I C 2.169 178.332 176.117 0.077 0.000 1.102 87 I CA 1.463 62.884 61.300 0.201 0.000 1.385 87 I CB -0.587 37.533 38.000 0.200 0.000 1.064 87 I HN 0.180 nan 8.210 nan 0.000 0.414 88 E N 0.494 120.738 120.200 0.074 0.000 2.153 88 E HA -0.275 4.075 4.350 0.001 0.000 0.194 88 E C 2.000 178.596 176.600 -0.006 0.000 0.988 88 E CA 1.191 57.618 56.400 0.045 0.000 0.811 88 E CB -0.029 29.701 29.700 0.052 0.000 0.746 88 E HN 0.482 nan 8.360 nan 0.000 0.466 89 E N -0.016 120.145 120.200 -0.066 0.000 2.076 89 E HA -0.102 4.248 4.350 0.001 0.000 0.190 89 E C 1.901 178.393 176.600 -0.180 0.000 0.979 89 E CA 1.220 57.539 56.400 -0.135 0.000 0.807 89 E CB 0.218 29.794 29.700 -0.207 0.000 0.761 89 E HN 0.048 nan 8.360 nan 0.000 0.454 90 T N -0.346 114.053 114.554 -0.259 0.000 2.746 90 T HA -0.160 4.191 4.350 0.001 0.000 0.267 90 T C 1.925 176.575 174.700 -0.084 0.000 1.039 90 T CA 1.355 63.328 62.100 -0.211 0.000 1.142 90 T CB -0.308 68.445 68.868 -0.191 0.000 0.866 90 T HN 0.092 nan 8.240 nan 0.000 0.444 91 S N 0.984 116.665 115.700 -0.032 0.000 2.402 91 S HA -0.091 4.380 4.470 0.001 0.000 0.229 91 S C 2.042 176.704 174.600 0.103 0.000 1.021 91 S CA 1.077 59.306 58.200 0.049 0.000 0.974 91 S CB -0.455 62.806 63.200 0.102 0.000 0.800 91 S HN 0.493 nan 8.310 nan 0.000 0.484 92 N N 0.184 118.903 118.700 0.033 0.000 2.250 92 N HA -0.087 4.654 4.740 0.001 0.000 0.181 92 N C 0.846 176.354 175.510 -0.002 0.000 1.017 92 N CA 1.221 54.282 53.050 0.018 0.000 0.866 92 N CB -0.170 38.316 38.487 -0.000 0.000 0.985 92 N HN 0.368 nan 8.380 nan 0.000 0.429 93 D N 1.013 121.399 120.400 -0.022 0.000 2.178 93 D HA -0.099 4.541 4.640 0.001 0.000 0.201 93 D C 1.974 178.272 176.300 -0.003 0.000 0.980 93 D CA 0.634 54.617 54.000 -0.028 0.000 0.842 93 D CB -0.052 40.713 40.800 -0.057 0.000 0.948 93 D HN 0.334 nan 8.370 nan 0.000 0.472 94 L N -0.016 121.225 121.223 0.030 0.000 2.209 94 L HA 0.091 4.432 4.340 0.001 0.000 0.207 94 L C 2.316 179.271 176.870 0.142 0.000 1.094 94 L CA 0.225 55.116 54.840 0.085 0.000 0.790 94 L CB 0.107 42.204 42.059 0.064 0.000 0.932 94 L HN -0.061 nan 8.230 nan 0.000 0.447 95 I N -0.392 120.246 120.570 0.114 0.000 3.111 95 I HA -0.108 4.063 4.170 0.001 0.000 0.272 95 I C 0.973 176.911 176.117 -0.297 0.000 1.268 95 I CA 0.430 61.657 61.300 -0.123 0.000 1.467 95 I CB 0.112 37.983 38.000 -0.215 0.000 1.087 95 I HN 0.121 nan 8.210 nan 0.000 0.467 96 K N 0.821 121.139 120.400 -0.137 0.000 2.107 96 K HA 0.051 4.371 4.320 0.001 0.000 0.251 96 K C 0.942 177.500 176.600 -0.070 0.000 1.012 96 K CA -0.318 55.907 56.287 -0.104 0.000 0.920 96 K CB 0.418 32.892 32.500 -0.044 0.000 1.033 96 K HN 0.050 nan 8.250 nan 0.000 0.478 97 N N 0.655 119.329 118.700 -0.043 0.000 2.857 97 N HA -0.240 4.501 4.740 0.001 0.000 0.242 97 N C 0.417 175.915 175.510 -0.020 0.000 0.983 97 N CA 0.615 53.653 53.050 -0.020 0.000 0.934 97 N CB -0.263 38.219 38.487 -0.008 0.000 1.115 97 N HN 0.574 nan 8.380 nan 0.000 0.593 98 I N 1.129 121.663 120.570 -0.059 0.000 3.226 98 I HA -0.032 4.138 4.170 0.001 0.000 0.277 98 I C 0.496 176.623 176.117 0.017 0.000 1.243 98 I CA 0.320 61.598 61.300 -0.037 0.000 1.459 98 I CB -0.616 37.336 38.000 -0.080 0.000 1.093 98 I HN 0.142 nan 8.210 nan 0.000 0.453 99 D N 1.621 122.027 120.400 0.009 0.000 2.488 99 D HA -0.080 4.560 4.640 0.001 0.000 0.238 99 D C 0.691 177.060 176.300 0.114 0.000 1.138 99 D CA 0.960 55.009 54.000 0.082 0.000 0.873 99 D CB 0.069 40.879 40.800 0.017 0.000 1.183 99 D HN 0.241 nan 8.370 nan 0.000 0.458 100 N N 1.018 119.825 118.700 0.178 0.000 2.776 100 N HA -0.197 4.543 4.740 0.001 0.000 0.250 100 N C -0.730 174.902 175.510 0.202 0.000 1.112 100 N CA 0.509 53.668 53.050 0.181 0.000 0.733 100 N CB -0.423 38.142 38.487 0.131 0.000 1.097 100 N HN 0.471 nan 8.380 nan 0.000 0.558 101 K N 0.003 120.474 120.400 0.118 0.000 2.279 101 K HA 0.283 4.603 4.320 0.001 0.000 0.238 101 K C -0.722 175.638 176.600 -0.400 0.000 1.084 101 K CA -0.758 55.546 56.287 0.029 0.000 0.885 101 K CB 0.739 33.244 32.500 0.008 0.000 1.319 101 K HN -0.066 nan 8.250 nan 0.000 0.494 102 D N 1.486 121.551 120.400 -0.558 0.000 2.344 102 D HA 0.089 4.729 4.640 0.001 0.000 0.253 102 D C 0.888 176.953 176.300 -0.392 0.000 1.255 102 D CA 0.152 53.641 54.000 -0.852 0.000 0.894 102 D CB 0.275 40.775 40.800 -0.499 0.000 1.067 102 D HN 0.427 nan 8.370 nan 0.000 0.492 103 I N 3.988 124.327 120.570 -0.384 0.000 2.208 103 I HA -0.285 3.886 4.170 0.001 0.000 0.245 103 I C 1.827 177.911 176.117 -0.055 0.000 1.097 103 I CA 0.410 61.610 61.300 -0.167 0.000 1.363 103 I CB -0.204 37.665 38.000 -0.218 0.000 1.051 103 I HN 0.530 nan 8.210 nan 0.000 0.413 104 I N 0.577 121.079 120.570 -0.114 0.000 2.058 104 I HA -0.323 3.848 4.170 0.001 0.000 0.235 104 I C 2.844 178.948 176.117 -0.023 0.000 1.053 104 I CA 1.934 63.211 61.300 -0.037 0.000 1.313 104 I CB -1.640 36.342 38.000 -0.030 0.000 1.039 104 I HN 0.248 nan 8.210 nan 0.000 0.396 105 S N 0.110 115.779 115.700 -0.052 0.000 2.383 105 S HA -0.180 4.291 4.470 0.001 0.000 0.229 105 S C 1.768 176.361 174.600 -0.012 0.000 1.030 105 S CA 1.436 59.618 58.200 -0.030 0.000 1.002 105 S CB -0.076 63.104 63.200 -0.033 0.000 0.829 105 S HN 0.410 nan 8.310 nan 0.000 0.467 106 E N -1.403 118.794 120.200 -0.004 0.000 2.307 106 E HA 0.117 4.467 4.350 0.001 0.000 0.195 106 E C 1.123 177.778 176.600 0.092 0.000 0.975 106 E CA 0.554 56.972 56.400 0.031 0.000 0.878 106 E CB 0.043 29.756 29.700 0.021 0.000 0.845 106 E HN 0.788 nan 8.360 nan 0.000 0.488 107 Y N -0.201 120.073 120.300 -0.044 0.000 2.921 107 Y HA 0.354 4.905 4.550 0.001 0.000 0.246 107 Y C 2.050 177.942 175.900 -0.013 0.000 1.030 107 Y CA 0.887 58.971 58.100 -0.028 0.000 1.338 107 Y CB -0.278 38.164 38.460 -0.031 0.000 1.493 107 Y HN -0.095 nan 8.280 nan 0.000 0.452 108 A N -0.119 122.753 122.820 0.087 0.000 1.969 108 A HA -0.038 4.283 4.320 0.001 0.000 0.218 108 A C 1.953 179.511 177.584 -0.044 0.000 1.169 108 A CA 1.981 54.025 52.037 0.011 0.000 0.635 108 A CB -1.065 18.001 19.000 0.110 0.000 0.810 108 A HN 0.342 nan 8.150 nan 0.000 0.445 109 V N -0.272 119.624 119.914 -0.029 0.000 2.488 109 V HA -0.148 3.973 4.120 0.001 0.000 0.246 109 V C 2.549 178.619 176.094 -0.039 0.000 1.046 109 V CA 1.837 64.120 62.300 -0.029 0.000 1.053 109 V CB -0.670 31.140 31.823 -0.021 0.000 0.679 109 V HN 0.513 nan 8.190 nan 0.000 0.458 110 R N -0.539 119.927 120.500 -0.058 0.000 2.100 110 R HA 0.013 4.354 4.340 0.001 0.000 0.220 110 R C 2.209 178.471 176.300 -0.063 0.000 1.091 110 R CA 0.816 56.890 56.100 -0.042 0.000 0.986 110 R CB -0.461 29.821 30.300 -0.029 0.000 0.888 110 R HN 0.352 nan 8.270 nan 0.000 0.444 111 L N 2.265 123.388 121.223 -0.167 0.000 1.997 111 L HA -0.136 4.205 4.340 0.001 0.000 0.216 111 L C -1.045 175.802 176.870 -0.037 0.000 1.074 111 L CA 2.172 56.915 54.840 -0.162 0.000 0.763 111 L CB -0.916 40.945 42.059 -0.329 0.000 0.890 111 L HN 0.039 nan 8.230 nan 0.000 0.434 112 P HA -0.065 nan 4.420 nan 0.000 0.216 112 P C 2.058 179.403 177.300 0.076 0.000 1.153 112 P CA 1.428 64.549 63.100 0.034 0.000 0.844 112 P CB -0.090 31.628 31.700 0.030 0.000 0.787 113 V N 0.738 120.699 119.914 0.078 0.000 2.282 113 V HA -0.297 3.823 4.120 0.001 0.000 0.249 113 V C 2.279 178.505 176.094 0.220 0.000 1.057 113 V CA 2.169 64.561 62.300 0.154 0.000 1.032 113 V CB -1.440 30.453 31.823 0.116 0.000 0.645 113 V HN 0.156 nan 8.190 nan 0.000 0.447 114 N N 0.032 118.826 118.700 0.156 0.000 2.080 114 N HA -0.070 4.671 4.740 0.001 0.000 0.189 114 N C 1.888 177.493 175.510 0.159 0.000 1.036 114 N CA 1.795 54.948 53.050 0.172 0.000 0.846 114 N CB -0.261 38.320 38.487 0.156 0.000 1.015 114 N HN 0.433 nan 8.380 nan 0.000 0.423 115 I N 1.477 122.133 120.570 0.144 0.000 2.163 115 I HA -0.248 3.923 4.170 0.001 0.000 0.243 115 I C 2.080 178.178 176.117 -0.031 0.000 1.085 115 I CA 0.796 62.142 61.300 0.077 0.000 1.347 115 I CB -0.177 37.871 38.000 0.081 0.000 1.044 115 I HN 0.061 nan 8.210 nan 0.000 0.408 116 I N 0.705 121.306 120.570 0.050 0.000 2.163 116 I HA -0.282 3.888 4.170 0.001 0.000 0.243 116 I C 2.871 178.999 176.117 0.018 0.000 1.085 116 I CA 2.089 63.432 61.300 0.072 0.000 1.347 116 I CB -1.574 36.531 38.000 0.175 0.000 1.044 116 I HN 0.360 nan 8.210 nan 0.000 0.408 117 S N 1.911 117.629 115.700 0.029 0.000 2.419 117 S HA -0.208 4.263 4.470 0.001 0.000 0.233 117 S C 1.763 176.192 174.600 -0.285 0.000 1.016 117 S CA 1.420 59.460 58.200 -0.266 0.000 0.974 117 S CB -0.366 62.622 63.200 -0.353 0.000 0.786 117 S HN 0.625 nan 8.310 nan 0.000 0.492 118 K N 0.567 120.844 120.400 -0.206 0.000 2.334 118 K HA 0.406 4.727 4.320 0.001 0.000 0.195 118 K C 1.730 178.175 176.600 -0.258 0.000 1.045 118 K CA 0.464 56.602 56.287 -0.247 0.000 1.004 118 K CB -0.538 31.779 32.500 -0.305 0.000 0.837 118 K HN 0.374 nan 8.250 nan 0.000 0.510 119 I N 1.223 121.605 120.570 -0.313 0.000 2.315 119 I HA -0.200 3.971 4.170 0.001 0.000 0.248 119 I C 1.880 177.907 176.117 -0.150 0.000 1.117 119 I CA 1.118 62.216 61.300 -0.337 0.000 1.404 119 I CB -0.105 37.617 38.000 -0.462 0.000 1.071 119 I HN 0.118 nan 8.210 nan 0.000 0.419 120 L N -0.212 120.947 121.223 -0.107 0.000 2.093 120 L HA -0.068 4.273 4.340 0.001 0.000 0.208 120 L C 1.902 178.711 176.870 -0.102 0.000 1.085 120 L CA 1.387 56.191 54.840 -0.059 0.000 0.755 120 L CB -0.576 41.453 42.059 -0.050 0.000 0.904 120 L HN 0.510 nan 8.230 nan 0.000 0.435 121 G N -1.257 107.455 108.800 -0.146 0.000 2.380 121 G HA2 -0.192 3.769 3.960 0.001 0.000 0.197 121 G HA3 -0.192 3.769 3.960 0.001 0.000 0.197 121 G C 0.356 175.152 174.900 -0.173 0.000 1.001 121 G CA -0.339 44.688 45.100 -0.123 0.000 0.668 121 G HN 0.030 nan 8.290 nan 0.000 0.483 122 I N 3.057 123.465 120.570 -0.271 0.000 3.352 122 I HA -0.035 4.135 4.170 0.001 0.000 0.344 122 I C -1.607 174.391 176.117 -0.198 0.000 1.229 122 I CA -0.047 61.061 61.300 -0.320 0.000 1.458 122 I CB -0.603 37.021 38.000 -0.627 0.000 1.321 122 I HN 0.052 nan 8.210 nan 0.000 0.494 123 P HA 0.031 nan 4.420 nan 0.000 0.266 123 P C 0.763 178.026 177.300 -0.061 0.000 1.195 123 P CA -0.193 62.854 63.100 -0.087 0.000 0.768 123 P CB 0.474 32.129 31.700 -0.074 0.000 0.838 124 D N 1.506 121.887 120.400 -0.031 0.000 2.172 124 D HA -0.220 4.420 4.640 0.001 0.000 0.196 124 D C 1.533 177.836 176.300 0.005 0.000 0.999 124 D CA 1.938 55.937 54.000 -0.002 0.000 0.856 124 D CB -0.769 40.040 40.800 0.014 0.000 0.934 124 D HN 0.475 nan 8.370 nan 0.000 0.453 125 S N 1.191 116.888 115.700 -0.005 0.000 2.447 125 S HA -0.151 4.320 4.470 0.001 0.000 0.233 125 S C 0.943 175.548 174.600 0.007 0.000 1.006 125 S CA 1.224 59.425 58.200 0.002 0.000 0.957 125 S CB -0.186 63.010 63.200 -0.006 0.000 0.773 125 S HN 0.304 nan 8.310 nan 0.000 0.507 126 D N -0.734 119.666 120.400 -0.001 0.000 2.501 126 D HA 0.305 4.945 4.640 0.001 0.000 0.224 126 D C 1.123 177.462 176.300 0.065 0.000 1.202 126 D CA -0.346 53.662 54.000 0.013 0.000 0.829 126 D CB -0.066 40.719 40.800 -0.025 0.000 1.023 126 D HN 0.259 nan 8.370 nan 0.000 0.499 127 M N 1.648 121.291 119.600 0.072 0.000 2.067 127 M HA 0.011 4.491 4.480 0.001 0.000 0.260 127 M C -1.017 175.397 176.300 0.190 0.000 1.069 127 M CA 1.501 56.886 55.300 0.143 0.000 1.117 127 M CB -0.937 31.725 32.600 0.103 0.000 1.334 127 M HN -0.072 nan 8.290 nan 0.000 0.407 128 P HA -0.221 nan 4.420 nan 0.000 0.218 128 P C 1.766 179.150 177.300 0.139 0.000 1.154 128 P CA 1.490 64.660 63.100 0.117 0.000 0.872 128 P CB -0.462 31.288 31.700 0.085 0.000 0.790 129 L N -1.552 119.755 121.223 0.140 0.000 2.109 129 L HA -0.009 4.332 4.340 0.001 0.000 0.207 129 L C 2.493 179.490 176.870 0.211 0.000 1.086 129 L CA 1.439 56.365 54.840 0.143 0.000 0.760 129 L CB -1.415 40.687 42.059 0.071 0.000 0.910 129 L HN -0.201 nan 8.230 nan 0.000 0.437 130 F N 0.386 120.398 119.950 0.104 0.000 2.186 130 F HA -0.140 4.387 4.527 0.001 0.000 0.299 130 F C 2.217 178.161 175.800 0.241 0.000 1.090 130 F CA 1.632 59.737 58.000 0.175 0.000 1.307 130 F CB -0.242 38.821 39.000 0.105 0.000 1.019 130 F HN 0.010 nan 8.300 nan 0.000 0.489 131 K N 0.184 120.664 120.400 0.132 0.000 2.009 131 K HA -0.228 4.093 4.320 0.001 0.000 0.210 131 K C 2.008 178.610 176.600 0.004 0.000 1.049 131 K CA 1.887 58.190 56.287 0.026 0.000 0.929 131 K CB -0.866 31.699 32.500 0.108 0.000 0.714 131 K HN 0.275 nan 8.250 nan 0.000 0.440 132 L N 0.206 121.486 121.223 0.095 0.000 2.043 132 L HA -0.199 4.141 4.340 0.001 0.000 0.212 132 L C 2.125 179.143 176.870 0.246 0.000 1.075 132 L CA 1.696 56.617 54.840 0.135 0.000 0.752 132 L CB -0.469 41.715 42.059 0.208 0.000 0.891 132 L HN 0.336 nan 8.230 nan 0.000 0.432 133 W N -0.901 120.427 121.300 0.046 0.000 2.402 133 W HA -0.168 4.492 4.660 0.001 0.000 0.286 133 W C 2.869 179.378 176.519 -0.017 0.000 1.221 133 W CA 1.553 58.936 57.345 0.063 0.000 1.257 133 W CB -0.404 29.016 29.460 -0.067 0.000 1.120 133 W HN 0.263 nan 8.180 nan 0.000 0.551 134 S N -0.208 115.380 115.700 -0.186 0.000 2.371 134 S HA -0.178 4.292 4.470 0.001 0.000 0.224 134 S C 1.619 176.077 174.600 -0.237 0.000 1.029 134 S CA 1.784 59.760 58.200 -0.374 0.000 0.978 134 S CB -0.578 62.371 63.200 -0.419 0.000 0.833 134 S HN 0.175 nan 8.310 nan 0.000 0.466 135 D N 0.045 120.356 120.400 -0.149 0.000 2.144 135 D HA -0.078 4.562 4.640 0.001 0.000 0.199 135 D C 1.621 177.830 176.300 -0.153 0.000 0.984 135 D CA 1.231 55.138 54.000 -0.154 0.000 0.834 135 D CB -0.428 40.271 40.800 -0.169 0.000 0.955 135 D HN 0.560 nan 8.370 nan 0.000 0.465 136 Y N 0.504 120.769 120.300 -0.059 0.000 2.145 136 Y HA -0.147 4.403 4.550 0.001 0.000 0.286 136 Y C 2.434 178.261 175.900 -0.122 0.000 1.145 136 Y CA 0.439 58.547 58.100 0.013 0.000 1.148 136 Y CB -0.061 38.593 38.460 0.324 0.000 0.981 136 Y HN -0.045 nan 8.280 nan 0.000 0.507 137 I N 0.310 120.819 120.570 -0.101 0.000 2.394 137 I HA -0.204 3.966 4.170 0.001 0.000 0.251 137 I C 2.058 178.044 176.117 -0.218 0.000 1.136 137 I CA 1.434 62.571 61.300 -0.271 0.000 1.425 137 I CB -1.006 36.536 38.000 -0.763 0.000 1.079 137 I HN 0.365 nan 8.210 nan 0.000 0.425 138 I N -2.736 117.718 120.570 -0.194 0.000 3.883 138 I HA 0.409 4.580 4.170 0.001 0.000 0.326 138 I C 1.355 177.398 176.117 -0.122 0.000 1.283 138 I CA 0.735 61.945 61.300 -0.151 0.000 1.161 138 I CB 0.215 38.134 38.000 -0.136 0.000 1.012 138 I HN 0.218 nan 8.210 nan 0.000 0.421 139 G N 1.841 110.569 108.800 -0.121 0.000 2.316 139 G HA2 -0.264 3.697 3.960 0.001 0.000 0.203 139 G HA3 -0.264 3.697 3.960 0.001 0.000 0.203 139 G C 0.526 175.364 174.900 -0.104 0.000 0.999 139 G CA 0.225 45.259 45.100 -0.109 0.000 0.649 139 G HN 0.375 nan 8.290 nan 0.000 0.489 140 N N 0.714 119.346 118.700 -0.113 0.000 2.457 140 N HA 0.126 4.866 4.740 0.001 0.000 0.180 140 N C 0.723 176.141 175.510 -0.154 0.000 1.050 140 N CA 0.792 53.774 53.050 -0.114 0.000 0.906 140 N CB 0.133 38.558 38.487 -0.102 0.000 0.968 140 N HN 0.348 nan 8.380 nan 0.000 0.445 141 K N 1.224 121.487 120.400 -0.229 0.000 2.207 141 K HA 0.401 4.721 4.320 0.001 0.000 0.255 141 K C -0.595 175.913 176.600 -0.154 0.000 0.941 141 K CA -0.569 55.510 56.287 -0.347 0.000 0.825 141 K CB 1.858 33.786 32.500 -0.954 0.000 1.119 141 K HN 0.036 nan 8.250 nan 0.000 0.430 142 R N 0.921 121.387 120.500 -0.056 0.000 2.512 142 R HA 0.522 4.862 4.340 0.001 0.000 0.291 142 R C -1.277 175.091 176.300 0.114 0.000 1.097 142 R CA -0.815 55.315 56.100 0.050 0.000 0.940 142 R CB 0.908 31.200 30.300 -0.014 0.000 1.198 142 R HN 0.432 nan 8.270 nan 0.000 0.429 143 D N 0.643 121.188 120.400 0.241 0.000 2.639 143 D HA 0.222 4.862 4.640 0.001 0.000 0.271 143 D C -0.480 175.964 176.300 0.239 0.000 1.254 143 D CA -0.626 53.535 54.000 0.268 0.000 0.810 143 D CB 1.491 42.577 40.800 0.476 0.000 1.351 143 D HN 0.545 nan 8.370 nan 0.000 0.427 144 E N -0.281 120.027 120.200 0.180 0.000 2.445 144 E HA 0.198 4.549 4.350 0.001 0.000 0.189 144 E C 0.053 176.740 176.600 0.144 0.000 1.069 144 E CA 0.327 56.809 56.400 0.138 0.000 0.871 144 E CB -0.194 29.559 29.700 0.090 0.000 0.991 144 E HN 0.191 nan 8.360 nan 0.000 0.481 145 N N -0.601 118.224 118.700 0.209 0.000 2.159 145 N HA 0.122 4.863 4.740 0.001 0.000 0.217 145 N C 0.215 175.710 175.510 -0.026 0.000 1.223 145 N CA -0.284 52.863 53.050 0.162 0.000 0.896 145 N CB -0.043 38.595 38.487 0.253 0.000 1.064 145 N HN 0.118 nan 8.380 nan 0.000 0.518 146 F N 1.674 121.483 119.950 -0.235 0.000 2.202 146 F HA -0.047 4.480 4.527 0.001 0.000 0.301 146 F C 1.559 177.172 175.800 -0.312 0.000 1.082 146 F CA 1.320 58.936 58.000 -0.640 0.000 1.313 146 F CB 0.042 38.862 39.000 -0.301 0.000 1.024 146 F HN -0.001 nan 8.300 nan 0.000 0.495 147 N N -0.272 118.297 118.700 -0.218 0.000 2.083 147 N HA -0.212 4.529 4.740 0.001 0.000 0.190 147 N C 1.743 177.137 175.510 -0.192 0.000 1.047 147 N CA 1.581 54.502 53.050 -0.215 0.000 0.845 147 N CB -1.272 37.210 38.487 -0.009 0.000 1.025 147 N HN 0.356 nan 8.380 nan 0.000 0.428 148 Y N 2.690 122.881 120.300 -0.182 0.000 1.956 148 Y HA -0.315 4.235 4.550 0.001 0.000 0.258 148 Y C 2.479 178.263 175.900 -0.193 0.000 1.152 148 Y CA 1.642 59.657 58.100 -0.141 0.000 1.093 148 Y CB -0.890 37.523 38.460 -0.078 0.000 0.945 148 Y HN -0.178 nan 8.280 nan 0.000 0.488 149 V N 1.493 121.296 119.914 -0.184 0.000 2.277 149 V HA -0.456 3.665 4.120 0.001 0.000 0.253 149 V C 2.488 178.395 176.094 -0.312 0.000 1.067 149 V CA 2.492 64.642 62.300 -0.249 0.000 1.047 149 V CB -1.024 30.723 31.823 -0.126 0.000 0.649 149 V HN 0.684 nan 8.190 nan 0.000 0.447 150 N N -0.313 118.121 118.700 -0.443 0.000 2.171 150 N HA -0.166 4.575 4.740 0.001 0.000 0.184 150 N C 1.664 176.999 175.510 -0.292 0.000 1.021 150 N CA 1.415 54.286 53.050 -0.299 0.000 0.854 150 N CB -0.136 37.939 38.487 -0.686 0.000 0.994 150 N HN 0.503 nan 8.380 nan 0.000 0.426 151 N N 1.699 120.222 118.700 -0.296 0.000 2.002 151 N HA -0.220 4.521 4.740 0.001 0.000 0.199 151 N C 1.688 177.014 175.510 -0.307 0.000 1.060 151 N CA 0.999 53.908 53.050 -0.236 0.000 0.867 151 N CB -0.926 37.450 38.487 -0.185 0.000 1.069 151 N HN 0.208 nan 8.380 nan 0.000 0.430 152 R N 0.455 120.703 120.500 -0.421 0.000 2.307 152 R HA -0.263 4.078 4.340 0.001 0.000 0.224 152 R C 2.127 178.185 176.300 -0.403 0.000 1.106 152 R CA 2.424 58.243 56.100 -0.469 0.000 0.840 152 R CB -1.218 28.702 30.300 -0.632 0.000 0.952 152 R HN 0.268 nan 8.270 nan 0.000 0.401 153 M N -0.561 118.732 119.600 -0.511 0.000 2.144 153 M HA -0.125 4.355 4.480 0.001 0.000 0.260 153 M C 2.052 177.981 176.300 -0.618 0.000 1.067 153 M CA 1.589 56.482 55.300 -0.678 0.000 1.095 153 M CB -0.367 31.438 32.600 -1.324 0.000 1.365 153 M HN 0.197 nan 8.290 nan 0.000 0.406 154 V N -1.114 118.507 119.914 -0.488 0.000 2.358 154 V HA -0.217 3.904 4.120 0.001 0.000 0.246 154 V C 2.218 178.193 176.094 -0.199 0.000 1.047 154 V CA 1.956 64.081 62.300 -0.292 0.000 1.035 154 V CB -0.675 31.061 31.823 -0.144 0.000 0.658 154 V HN 0.481 nan 8.190 nan 0.000 0.452 155 S N -0.600 114.983 115.700 -0.195 0.000 2.447 155 S HA -0.166 4.304 4.470 0.001 0.000 0.233 155 S C 2.026 176.534 174.600 -0.153 0.000 1.006 155 S CA 1.311 59.426 58.200 -0.142 0.000 0.957 155 S CB -0.262 62.858 63.200 -0.133 0.000 0.773 155 S HN 0.518 nan 8.310 nan 0.000 0.507 156 R N 0.801 121.175 120.500 -0.211 0.000 2.210 156 R HA 0.269 4.610 4.340 0.001 0.000 0.203 156 R C 1.812 177.973 176.300 -0.232 0.000 1.010 156 R CA 0.630 56.612 56.100 -0.197 0.000 1.008 156 R CB -0.211 29.967 30.300 -0.203 0.000 0.923 156 R HN 0.333 nan 8.270 nan 0.000 0.469 157 L N -0.241 120.812 121.223 -0.284 0.000 2.162 157 L HA 0.012 4.352 4.340 0.001 0.000 0.205 157 L C 1.839 178.453 176.870 -0.425 0.000 1.086 157 L CA 0.651 55.244 54.840 -0.411 0.000 0.778 157 L CB -0.210 41.600 42.059 -0.414 0.000 0.928 157 L HN 0.215 nan 8.230 nan 0.000 0.446 158 L N -0.259 120.901 121.223 -0.105 0.000 2.013 158 L HA -0.289 4.051 4.340 0.001 0.000 0.212 158 L C 2.477 179.373 176.870 0.044 0.000 1.073 158 L CA 1.590 56.503 54.840 0.121 0.000 0.753 158 L CB -0.567 41.539 42.059 0.078 0.000 0.890 158 L HN 0.280 nan 8.230 nan 0.000 0.432 159 E N 0.080 120.248 120.200 -0.053 0.000 2.085 159 E HA -0.236 4.115 4.350 0.001 0.000 0.194 159 E C 2.287 178.843 176.600 -0.072 0.000 0.994 159 E CA 1.419 57.786 56.400 -0.054 0.000 0.801 159 E CB -0.155 29.500 29.700 -0.075 0.000 0.743 159 E HN 0.489 nan 8.360 nan 0.000 0.453 160 I N 0.281 120.752 120.570 -0.165 0.000 2.179 160 I HA -0.265 3.905 4.170 0.001 0.000 0.242 160 I C 2.042 178.093 176.117 -0.111 0.000 1.088 160 I CA 1.102 62.289 61.300 -0.187 0.000 1.357 160 I CB -0.340 37.482 38.000 -0.297 0.000 1.051 160 I HN 0.081 nan 8.210 nan 0.000 0.409 161 F N 1.021 120.938 119.950 -0.056 0.000 2.106 161 F HA -0.385 4.143 4.527 0.001 0.000 0.299 161 F C 2.658 178.426 175.800 -0.053 0.000 1.082 161 F CA 1.560 59.528 58.000 -0.054 0.000 1.244 161 F CB -0.365 38.606 39.000 -0.047 0.000 0.997 161 F HN 0.024 nan 8.300 nan 0.000 0.486 162 K N 0.763 121.248 120.400 0.141 0.000 2.057 162 K HA -0.105 4.216 4.320 0.001 0.000 0.206 162 K C 1.205 177.819 176.600 0.025 0.000 1.050 162 K CA 0.930 57.254 56.287 0.063 0.000 0.935 162 K CB -0.168 32.354 32.500 0.038 0.000 0.715 162 K HN 0.286 nan 8.250 nan 0.000 0.439 163 S N 0.976 116.679 115.700 0.005 0.000 2.587 163 S HA -0.022 4.448 4.470 0.001 0.000 0.260 163 S C -0.040 174.551 174.600 -0.016 0.000 1.353 163 S CA -0.652 57.539 58.200 -0.014 0.000 0.995 163 S CB 0.629 63.810 63.200 -0.031 0.000 0.912 163 S HN 0.088 nan 8.310 nan 0.000 0.568 164 D N 1.421 121.808 120.400 -0.021 0.000 2.385 164 D HA 0.273 4.913 4.640 0.001 0.000 0.260 164 D C -0.260 176.022 176.300 -0.030 0.000 1.326 164 D CA 0.574 54.557 54.000 -0.028 0.000 1.023 164 D CB -0.019 40.767 40.800 -0.024 0.000 1.083 164 D HN 0.464 nan 8.370 nan 0.000 0.517 165 S N 2.359 118.036 115.700 -0.039 0.000 2.593 165 S HA 0.351 4.822 4.470 0.001 0.000 0.297 165 S C -0.380 174.194 174.600 -0.044 0.000 1.112 165 S CA -0.587 57.591 58.200 -0.037 0.000 1.043 165 S CB 1.146 64.320 63.200 -0.042 0.000 1.054 165 S HN 0.552 nan 8.310 nan 0.000 0.516 166 H N 1.061 120.082 119.070 -0.082 0.000 2.669 166 H HA 0.668 5.225 4.556 0.001 0.000 0.318 166 H C 0.972 176.230 175.328 -0.117 0.000 1.429 166 H CA 0.788 56.780 56.048 -0.094 0.000 1.460 166 H CB 0.916 30.627 29.762 -0.085 0.000 1.784 166 H HN 1.057 nan 8.280 nan 0.000 0.750 167 G N 0.160 109.106 108.800 0.243 0.000 2.645 167 G HA2 -0.331 3.630 3.960 0.001 0.000 0.246 167 G HA3 -0.331 3.630 3.960 0.001 0.000 0.246 167 G C 0.597 175.422 174.900 -0.125 0.000 1.322 167 G CA 0.231 45.357 45.100 0.043 0.000 0.898 167 G HN 0.531 nan 8.290 nan 0.000 0.573 168 I N 0.609 121.108 120.570 -0.119 0.000 2.286 168 I HA -0.045 4.125 4.170 0.001 0.000 0.248 168 I C 2.845 178.939 176.117 -0.039 0.000 1.115 168 I CA 1.353 62.590 61.300 -0.105 0.000 1.392 168 I CB -0.527 37.500 38.000 0.046 0.000 1.065 168 I HN 0.496 nan 8.210 nan 0.000 0.418 169 I N 0.385 120.959 120.570 0.006 0.000 2.399 169 I HA -0.356 3.815 4.170 0.001 0.000 0.254 169 I C 2.376 178.566 176.117 0.122 0.000 1.146 169 I CA 1.405 62.754 61.300 0.081 0.000 1.412 169 I CB -0.525 37.424 38.000 -0.084 0.000 1.076 169 I HN 0.425 nan 8.210 nan 0.000 0.432 170 N N 0.745 119.440 118.700 -0.007 0.000 2.173 170 N HA -0.115 4.625 4.740 0.001 0.000 0.184 170 N C 1.993 177.457 175.510 -0.076 0.000 1.025 170 N CA 1.248 54.276 53.050 -0.038 0.000 0.852 170 N CB 0.136 38.551 38.487 -0.120 0.000 0.998 170 N HN 0.106 nan 8.380 nan 0.000 0.427 171 V N 2.514 122.341 119.914 -0.145 0.000 2.231 171 V HA -0.276 3.844 4.120 0.001 0.000 0.250 171 V C 2.691 178.714 176.094 -0.118 0.000 1.058 171 V CA 1.595 63.806 62.300 -0.149 0.000 1.022 171 V CB -0.771 30.915 31.823 -0.229 0.000 0.640 171 V HN 0.293 nan 8.190 nan 0.000 0.445 172 L N -0.221 120.925 121.223 -0.128 0.000 1.990 172 L HA -0.246 4.095 4.340 0.001 0.000 0.213 172 L C 2.789 179.548 176.870 -0.184 0.000 1.072 172 L CA 1.709 56.437 54.840 -0.186 0.000 0.755 172 L CB -1.037 40.934 42.059 -0.146 0.000 0.889 172 L HN 0.406 nan 8.230 nan 0.000 0.432 173 A N -0.123 122.653 122.820 -0.073 0.000 1.913 173 A HA -0.291 4.029 4.320 0.001 0.000 0.236 173 A C 1.494 178.969 177.584 -0.182 0.000 1.760 173 A CA 2.346 54.330 52.037 -0.088 0.000 0.740 173 A CB -1.381 17.654 19.000 0.058 0.000 0.847 173 A HN 0.518 nan 8.150 nan 0.000 0.508 174 G N -1.551 107.171 108.800 -0.129 0.000 3.712 174 G HA2 0.568 4.529 3.960 0.001 0.000 0.327 174 G HA3 0.568 4.529 3.960 0.001 0.000 0.327 174 G C -0.519 174.312 174.900 -0.116 0.000 1.566 174 G CA 0.750 45.775 45.100 -0.125 0.000 0.953 174 G HN 1.361 nan 8.290 nan 0.000 0.488 175 S N -0.433 115.181 115.700 -0.144 0.000 2.578 175 S HA 0.870 5.341 4.470 0.001 0.000 0.272 175 S C -0.470 174.027 174.600 -0.172 0.000 1.145 175 S CA -0.098 58.022 58.200 -0.133 0.000 0.835 175 S CB 1.927 65.062 63.200 -0.109 0.000 1.104 175 S HN 1.699 nan 8.310 nan 0.000 0.458 176 S N 0.390 115.994 115.700 -0.160 0.000 2.757 176 S HA 0.816 5.287 4.470 0.001 0.000 0.285 176 S C -2.098 172.403 174.600 -0.166 0.000 1.196 176 S CA -0.871 57.206 58.200 -0.206 0.000 0.856 176 S CB 1.214 64.298 63.200 -0.192 0.000 1.212 176 S HN 1.513 nan 8.310 nan 0.000 0.516 177 L N 1.576 122.692 121.223 -0.178 0.000 2.388 177 L HA 0.677 5.017 4.340 0.001 0.000 0.267 177 L C -1.276 175.549 176.870 -0.075 0.000 0.995 177 L CA 0.276 55.050 54.840 -0.111 0.000 0.864 177 L CB -0.015 41.985 42.059 -0.100 0.000 1.216 177 L HN 0.907 nan 8.230 nan 0.000 0.430 178 K N 4.773 125.140 120.400 -0.055 0.000 4.685 178 K HA -0.176 4.145 4.320 0.001 0.000 0.926 178 K C 0.575 177.161 176.600 -0.023 0.000 1.632 178 K CA 0.594 56.863 56.287 -0.031 0.000 1.408 178 K CB -1.036 31.456 32.500 -0.015 0.000 2.811 178 K HN 0.891 nan 8.250 nan 0.000 0.212 179 N N -0.453 118.233 118.700 -0.024 0.000 2.922 179 N HA -0.294 4.446 4.740 0.001 0.000 0.224 179 N C -0.088 175.412 175.510 -0.017 0.000 0.833 179 N CA 2.190 55.230 53.050 -0.017 0.000 1.103 179 N CB -0.260 38.223 38.487 -0.007 0.000 1.000 179 N HN 0.631 nan 8.380 nan 0.000 0.621 180 R N 1.521 122.009 120.500 -0.020 0.000 2.360 180 R HA 0.264 4.605 4.340 0.001 0.000 0.318 180 R C -0.974 175.303 176.300 -0.039 0.000 0.950 180 R CA -0.588 55.503 56.100 -0.015 0.000 0.837 180 R CB 0.930 31.237 30.300 0.012 0.000 1.165 180 R HN 0.011 nan 8.270 nan 0.000 0.458 181 K N 4.505 124.881 120.400 -0.039 0.000 2.368 181 K HA 0.064 4.385 4.320 0.001 0.000 0.282 181 K C -0.396 176.171 176.600 -0.056 0.000 1.035 181 K CA -0.468 55.783 56.287 -0.060 0.000 0.973 181 K CB 0.568 33.035 32.500 -0.055 0.000 0.957 181 K HN 0.376 nan 8.250 nan 0.000 0.474 182 L N 3.646 124.814 121.223 -0.091 0.000 2.490 182 L HA 0.027 4.367 4.340 0.001 0.000 0.274 182 L C 0.305 177.142 176.870 -0.055 0.000 1.201 182 L CA 0.772 55.568 54.840 -0.073 0.000 0.869 182 L CB 0.820 42.795 42.059 -0.139 0.000 1.123 182 L HN 0.687 nan 8.230 nan 0.000 0.484 183 T N 3.885 118.440 114.554 0.002 0.000 2.918 183 T HA 0.093 4.444 4.350 0.001 0.000 0.302 183 T C 1.738 176.417 174.700 -0.035 0.000 1.045 183 T CA -0.557 61.542 62.100 -0.001 0.000 1.114 183 T CB 0.604 69.498 68.868 0.044 0.000 0.965 183 T HN 0.568 nan 8.240 nan 0.000 0.540 184 M N 2.041 121.608 119.600 -0.055 0.000 2.108 184 M HA -0.128 4.353 4.480 0.001 0.000 0.261 184 M C 1.610 177.927 176.300 0.028 0.000 1.066 184 M CA 1.800 57.056 55.300 -0.075 0.000 1.107 184 M CB -1.595 30.983 32.600 -0.035 0.000 1.356 184 M HN 0.731 nan 8.290 nan 0.000 0.406 185 D N 0.508 120.943 120.400 0.058 0.000 2.310 185 D HA -0.176 4.465 4.640 0.001 0.000 0.212 185 D C 1.467 177.847 176.300 0.133 0.000 0.965 185 D CA 1.065 55.124 54.000 0.098 0.000 0.879 185 D CB 0.115 40.962 40.800 0.079 0.000 0.921 185 D HN 0.644 nan 8.370 nan 0.000 0.510 186 E N 0.182 120.460 120.200 0.130 0.000 2.051 186 E HA -0.076 4.274 4.350 0.001 0.000 0.189 186 E C 2.221 178.978 176.600 0.262 0.000 0.979 186 E CA 0.503 57.029 56.400 0.209 0.000 0.803 186 E CB 0.205 30.048 29.700 0.239 0.000 0.761 186 E HN 0.179 nan 8.360 nan 0.000 0.451 187 K N 0.590 121.077 120.400 0.146 0.000 2.113 187 K HA -0.181 4.139 4.320 0.001 0.000 0.208 187 K C 2.042 178.858 176.600 0.360 0.000 1.047 187 K CA 1.176 57.548 56.287 0.141 0.000 0.928 187 K CB -0.160 32.181 32.500 -0.265 0.000 0.716 187 K HN 0.090 nan 8.250 nan 0.000 0.446 188 I N 1.341 122.118 120.570 0.344 0.000 2.163 188 I HA -0.321 3.849 4.170 0.001 0.000 0.243 188 I C 2.133 178.471 176.117 0.369 0.000 1.085 188 I CA 1.485 63.009 61.300 0.372 0.000 1.347 188 I CB -0.120 38.051 38.000 0.285 0.000 1.044 188 I HN 0.096 nan 8.210 nan 0.000 0.408 189 K N -0.482 120.103 120.400 0.308 0.000 2.147 189 K HA -0.228 4.092 4.320 0.001 0.000 0.205 189 K C 2.160 178.928 176.600 0.280 0.000 1.049 189 K CA 1.557 57.995 56.287 0.252 0.000 0.936 189 K CB -0.323 32.287 32.500 0.182 0.000 0.722 189 K HN 0.351 nan 8.250 nan 0.000 0.446 190 Y N 1.645 122.101 120.300 0.258 0.000 2.114 190 Y HA -0.268 4.283 4.550 0.001 0.000 0.284 190 Y C 2.151 178.215 175.900 0.274 0.000 1.143 190 Y CA 1.121 59.404 58.100 0.305 0.000 1.135 190 Y CB 0.074 38.749 38.460 0.358 0.000 0.980 190 Y HN -0.091 nan 8.280 nan 0.000 0.499 191 I N 0.243 121.153 120.570 0.568 0.000 2.091 191 I HA -0.419 3.752 4.170 0.001 0.000 0.239 191 I C 2.413 178.753 176.117 0.372 0.000 1.061 191 I CA 1.998 63.577 61.300 0.464 0.000 1.317 191 I CB -1.293 36.965 38.000 0.431 0.000 1.031 191 I HN 0.439 nan 8.210 nan 0.000 0.401 192 M N -0.180 119.624 119.600 0.340 0.000 2.089 192 M HA -0.277 4.203 4.480 0.001 0.000 0.257 192 M C 2.342 178.678 176.300 0.061 0.000 1.071 192 M CA 1.848 57.257 55.300 0.181 0.000 1.096 192 M CB -0.546 32.142 32.600 0.147 0.000 1.330 192 M HN 0.214 nan 8.290 nan 0.000 0.403 193 L N 0.563 121.802 121.223 0.026 0.000 2.012 193 L HA -0.201 4.139 4.340 0.001 0.000 0.210 193 L C 2.085 178.908 176.870 -0.078 0.000 1.073 193 L CA 1.851 56.621 54.840 -0.117 0.000 0.748 193 L CB -0.610 41.256 42.059 -0.322 0.000 0.891 193 L HN 0.276 nan 8.230 nan 0.000 0.431 194 L N -1.125 120.122 121.223 0.039 0.000 2.012 194 L HA -0.267 4.073 4.340 0.001 0.000 0.210 194 L C 2.541 179.460 176.870 0.082 0.000 1.073 194 L CA 1.678 56.568 54.840 0.082 0.000 0.748 194 L CB -0.568 41.638 42.059 0.245 0.000 0.891 194 L HN 0.282 nan 8.230 nan 0.000 0.431 195 I N -0.213 120.426 120.570 0.116 0.000 2.179 195 I HA -0.316 3.855 4.170 0.001 0.000 0.242 195 I C 2.356 178.470 176.117 -0.004 0.000 1.088 195 I CA 1.570 62.924 61.300 0.090 0.000 1.357 195 I CB -0.108 37.934 38.000 0.069 0.000 1.051 195 I HN 0.169 nan 8.210 nan 0.000 0.409 196 I N -0.071 120.470 120.570 -0.048 0.000 2.406 196 I HA -0.098 4.073 4.170 0.001 0.000 0.249 196 I C 2.646 178.723 176.117 -0.066 0.000 1.122 196 I CA 1.050 62.303 61.300 -0.079 0.000 1.431 196 I CB -0.936 37.000 38.000 -0.107 0.000 1.087 196 I HN 0.240 nan 8.210 nan 0.000 0.424 197 G N 1.173 109.930 108.800 -0.072 0.000 2.514 197 G HA2 -0.243 3.717 3.960 0.001 0.000 0.217 197 G HA3 -0.243 3.717 3.960 0.001 0.000 0.217 197 G C 1.676 176.560 174.900 -0.028 0.000 1.198 197 G CA 1.071 46.130 45.100 -0.069 0.000 0.780 197 G HN 0.474 nan 8.290 nan 0.000 0.565 198 G N 0.754 109.548 108.800 -0.010 0.000 2.414 198 G HA2 -0.196 3.764 3.960 0.001 0.000 0.215 198 G HA3 -0.196 3.764 3.960 0.001 0.000 0.215 198 G C 1.747 176.663 174.900 0.028 0.000 1.188 198 G CA 1.107 46.221 45.100 0.024 0.000 0.783 198 G HN 0.376 nan 8.290 nan 0.000 0.537 199 N N 0.669 119.378 118.700 0.014 0.000 1.997 199 N HA -0.136 4.604 4.740 0.001 0.000 0.198 199 N C 2.040 177.548 175.510 -0.002 0.000 1.070 199 N CA 1.490 54.544 53.050 0.005 0.000 0.864 199 N CB -0.687 37.789 38.487 -0.018 0.000 1.066 199 N HN 0.502 nan 8.380 nan 0.000 0.425 200 E N 0.067 120.254 120.200 -0.021 0.000 2.153 200 E HA -0.149 4.201 4.350 0.001 0.000 0.194 200 E C 1.573 178.169 176.600 -0.006 0.000 0.988 200 E CA 1.585 57.971 56.400 -0.023 0.000 0.811 200 E CB 0.003 29.676 29.700 -0.046 0.000 0.746 200 E HN 0.585 nan 8.360 nan 0.000 0.466 201 T N -1.898 112.658 114.554 0.004 0.000 2.737 201 T HA -0.120 4.230 4.350 0.001 0.000 0.265 201 T C 2.033 176.765 174.700 0.054 0.000 1.038 201 T CA 1.737 63.852 62.100 0.025 0.000 1.144 201 T CB -0.805 68.094 68.868 0.051 0.000 0.866 201 T HN -0.002 nan 8.240 nan 0.000 0.434 202 T N 1.964 116.557 114.554 0.066 0.000 2.708 202 T HA -0.093 4.257 4.350 0.001 0.000 0.266 202 T C 2.275 177.018 174.700 0.072 0.000 1.037 202 T CA 1.856 64.007 62.100 0.084 0.000 1.146 202 T CB -1.016 67.898 68.868 0.076 0.000 0.865 202 T HN 0.516 nan 8.240 nan 0.000 0.435 203 T N 2.625 117.207 114.554 0.047 0.000 2.684 203 T HA -0.137 4.213 4.350 0.001 0.000 0.267 203 T C 2.027 176.768 174.700 0.067 0.000 1.036 203 T CA 1.250 63.376 62.100 0.044 0.000 1.148 203 T CB -0.418 68.462 68.868 0.020 0.000 0.863 203 T HN 0.305 nan 8.240 nan 0.000 0.436 204 N N 1.087 119.820 118.700 0.056 0.000 2.188 204 N HA -0.007 4.733 4.740 0.001 0.000 0.184 204 N C 1.702 177.269 175.510 0.095 0.000 1.018 204 N CA 0.507 53.596 53.050 0.065 0.000 0.858 204 N CB -0.691 37.809 38.487 0.021 0.000 0.989 204 N HN 0.194 nan 8.380 nan 0.000 0.426 205 L N 1.290 122.568 121.223 0.091 0.000 2.042 205 L HA -0.038 4.302 4.340 0.001 0.000 0.210 205 L C 1.860 178.822 176.870 0.154 0.000 1.076 205 L CA 1.284 56.193 54.840 0.115 0.000 0.749 205 L CB -0.564 41.561 42.059 0.109 0.000 0.893 205 L HN 0.109 nan 8.230 nan 0.000 0.432 206 I N -0.743 119.915 120.570 0.147 0.000 2.179 206 I HA -0.224 3.947 4.170 0.001 0.000 0.242 206 I C 2.465 178.667 176.117 0.140 0.000 1.088 206 I CA 1.416 62.816 61.300 0.166 0.000 1.357 206 I CB -1.113 36.995 38.000 0.179 0.000 1.051 206 I HN 0.398 nan 8.210 nan 0.000 0.409 207 G N 0.550 109.423 108.800 0.122 0.000 2.432 207 G HA2 -0.229 3.731 3.960 0.001 0.000 0.219 207 G HA3 -0.229 3.731 3.960 0.001 0.000 0.219 207 G C 1.361 176.373 174.900 0.187 0.000 1.135 207 G CA 0.688 45.838 45.100 0.084 0.000 0.767 207 G HN 0.308 nan 8.290 nan 0.000 0.550 208 N N 0.256 119.096 118.700 0.234 0.000 2.309 208 N HA 0.010 4.751 4.740 0.001 0.000 0.182 208 N C 2.210 177.909 175.510 0.316 0.000 1.018 208 N CA 0.704 53.918 53.050 0.274 0.000 0.876 208 N CB -0.205 38.420 38.487 0.231 0.000 0.972 208 N HN 0.348 nan 8.380 nan 0.000 0.434 209 M N -0.514 119.251 119.600 0.275 0.000 2.156 209 M HA 0.013 4.494 4.480 0.001 0.000 0.264 209 M C 1.573 178.043 176.300 0.284 0.000 1.067 209 M CA 0.988 56.516 55.300 0.381 0.000 1.131 209 M CB -0.204 32.700 32.600 0.507 0.000 1.368 209 M HN 0.027 nan 8.290 nan 0.000 0.416 210 I N 0.115 120.760 120.570 0.124 0.000 2.286 210 I HA -0.280 3.890 4.170 0.001 0.000 0.248 210 I C 2.686 178.806 176.117 0.004 0.000 1.115 210 I CA 1.352 62.641 61.300 -0.019 0.000 1.392 210 I CB -0.435 37.463 38.000 -0.170 0.000 1.065 210 I HN 0.247 nan 8.210 nan 0.000 0.418 211 R N 0.559 121.117 120.500 0.098 0.000 2.081 211 R HA -0.144 4.197 4.340 0.001 0.000 0.235 211 R C 2.257 178.693 176.300 0.227 0.000 1.131 211 R CA 1.552 57.769 56.100 0.195 0.000 0.960 211 R CB -0.207 30.298 30.300 0.340 0.000 0.856 211 R HN 0.192 nan 8.270 nan 0.000 0.436 212 V N 1.526 121.585 119.914 0.242 0.000 2.287 212 V HA -0.279 3.841 4.120 0.001 0.000 0.248 212 V C 2.318 178.391 176.094 -0.035 0.000 1.053 212 V CA 2.043 64.360 62.300 0.028 0.000 1.027 212 V CB -0.378 31.299 31.823 -0.244 0.000 0.646 212 V HN 0.327 nan 8.190 nan 0.000 0.447 213 I N 0.084 120.677 120.570 0.038 0.000 2.252 213 I HA -0.196 3.975 4.170 0.001 0.000 0.245 213 I C 2.446 178.545 176.117 -0.029 0.000 1.102 213 I CA 1.808 63.091 61.300 -0.028 0.000 1.385 213 I CB -0.639 37.319 38.000 -0.071 0.000 1.064 213 I HN 0.346 nan 8.210 nan 0.000 0.414 214 D N 1.575 121.968 120.400 -0.011 0.000 2.092 214 D HA -0.239 4.401 4.640 0.001 0.000 0.193 214 D C 1.954 178.278 176.300 0.040 0.000 0.994 214 D CA 1.730 55.731 54.000 0.001 0.000 0.828 214 D CB -0.017 40.784 40.800 0.002 0.000 0.963 214 D HN 0.431 nan 8.370 nan 0.000 0.450 215 E N -0.350 119.895 120.200 0.075 0.000 2.204 215 E HA -0.034 4.316 4.350 0.001 0.000 0.194 215 E C 0.197 176.813 176.600 0.027 0.000 0.989 215 E CA 0.473 56.925 56.400 0.087 0.000 0.824 215 E CB 0.115 29.910 29.700 0.157 0.000 0.756 215 E HN 0.323 nan 8.360 nan 0.000 0.477 216 N N 0.789 119.474 118.700 -0.025 0.000 2.762 216 N HA 0.100 4.841 4.740 0.001 0.000 0.252 216 N C -2.288 173.198 175.510 -0.041 0.000 1.269 216 N CA -0.853 52.167 53.050 -0.049 0.000 0.799 216 N CB 1.616 40.028 38.487 -0.124 0.000 1.173 216 N HN 0.034 nan 8.380 nan 0.000 0.516 217 P HA 0.007 nan 4.420 nan 0.000 0.224 217 P C 0.250 177.539 177.300 -0.019 0.000 1.157 217 P CA 0.896 63.983 63.100 -0.022 0.000 0.799 217 P CB 0.468 32.162 31.700 -0.011 0.000 0.809 218 D N -0.598 119.796 120.400 -0.010 0.000 2.358 218 D HA 0.018 4.659 4.640 0.001 0.000 0.241 218 D C 1.155 177.454 176.300 -0.000 0.000 1.094 218 D CA 0.350 54.349 54.000 -0.003 0.000 0.907 218 D CB -0.288 40.515 40.800 0.005 0.000 0.893 218 D HN 0.186 nan 8.370 nan 0.000 0.528 219 I N -0.313 120.251 120.570 -0.010 0.000 4.227 219 I HA 0.125 4.295 4.170 0.001 0.000 0.334 219 I C 1.655 177.761 176.117 -0.018 0.000 1.341 219 I CA 0.017 61.320 61.300 0.005 0.000 1.123 219 I CB 0.407 38.413 38.000 0.011 0.000 1.097 219 I HN -0.126 nan 8.210 nan 0.000 0.399 220 I N 0.477 121.018 120.570 -0.049 0.000 2.118 220 I HA -0.373 3.797 4.170 0.001 0.000 0.241 220 I C 2.123 178.205 176.117 -0.057 0.000 1.070 220 I CA 1.907 63.158 61.300 -0.081 0.000 1.327 220 I CB -0.431 37.529 38.000 -0.067 0.000 1.034 220 I HN 0.202 nan 8.210 nan 0.000 0.405 221 D N 0.871 121.255 120.400 -0.026 0.000 2.157 221 D HA -0.244 4.396 4.640 0.001 0.000 0.191 221 D C 1.579 177.880 176.300 0.002 0.000 1.004 221 D CA 1.929 55.923 54.000 -0.009 0.000 0.854 221 D CB -0.083 40.718 40.800 0.002 0.000 0.936 221 D HN 0.408 nan 8.370 nan 0.000 0.446 222 D N -0.888 119.524 120.400 0.020 0.000 2.194 222 D HA 0.081 4.721 4.640 0.001 0.000 0.204 222 D C 1.891 178.226 176.300 0.057 0.000 0.964 222 D CA 1.015 55.046 54.000 0.051 0.000 0.846 222 D CB -0.195 40.656 40.800 0.085 0.000 0.962 222 D HN 0.254 nan 8.370 nan 0.000 0.490 223 A N 0.509 123.332 122.820 0.005 0.000 1.902 223 A HA -0.135 4.185 4.320 0.001 0.000 0.217 223 A C 1.989 179.531 177.584 -0.071 0.000 1.181 223 A CA 1.005 52.992 52.037 -0.084 0.000 0.623 223 A CB -0.770 17.966 19.000 -0.440 0.000 0.818 223 A HN 0.141 nan 8.150 nan 0.000 0.443 224 L N -0.341 120.843 121.223 -0.065 0.000 2.042 224 L HA -0.194 4.146 4.340 0.001 0.000 0.210 224 L C 2.380 179.258 176.870 0.015 0.000 1.076 224 L CA 2.048 56.873 54.840 -0.025 0.000 0.749 224 L CB -0.366 41.679 42.059 -0.023 0.000 0.893 224 L HN 0.284 nan 8.230 nan 0.000 0.432 225 K N -0.753 119.663 120.400 0.027 0.000 2.362 225 K HA -0.042 4.278 4.320 0.001 0.000 0.200 225 K C 0.465 177.102 176.600 0.062 0.000 1.046 225 K CA 0.601 56.913 56.287 0.042 0.000 0.952 225 K CB -0.101 32.424 32.500 0.041 0.000 0.753 225 K HN 0.287 nan 8.250 nan 0.000 0.466 226 N N 0.019 118.769 118.700 0.084 0.000 2.827 226 N HA 0.104 4.844 4.740 0.001 0.000 0.240 226 N C 0.047 175.649 175.510 0.153 0.000 1.352 226 N CA -0.178 52.937 53.050 0.110 0.000 0.760 226 N CB 0.624 39.179 38.487 0.113 0.000 1.426 226 N HN -0.087 nan 8.380 nan 0.000 0.561 227 R N 0.082 120.659 120.500 0.130 0.000 2.080 227 R HA -0.146 4.194 4.340 0.001 0.000 0.236 227 R C 2.109 178.537 176.300 0.213 0.000 1.137 227 R CA 1.849 58.047 56.100 0.164 0.000 0.943 227 R CB -0.332 30.041 30.300 0.122 0.000 0.846 227 R HN 0.381 nan 8.270 nan 0.000 0.431 228 S N -0.202 115.599 115.700 0.168 0.000 2.365 228 S HA -0.156 4.315 4.470 0.001 0.000 0.225 228 S C 2.054 176.759 174.600 0.175 0.000 1.039 228 S CA 1.713 60.012 58.200 0.165 0.000 1.033 228 S CB -0.491 62.789 63.200 0.133 0.000 0.887 228 S HN 0.563 nan 8.310 nan 0.000 0.447 229 G N -0.304 108.596 108.800 0.167 0.000 2.403 229 G HA2 -0.104 3.856 3.960 0.001 0.000 0.216 229 G HA3 -0.104 3.856 3.960 0.001 0.000 0.216 229 G C 1.265 176.261 174.900 0.159 0.000 1.154 229 G CA 0.695 45.880 45.100 0.141 0.000 0.784 229 G HN 0.570 nan 8.290 nan 0.000 0.538 230 F N 1.380 121.399 119.950 0.114 0.000 2.102 230 F HA -0.116 4.412 4.527 0.001 0.000 0.298 230 F C 2.704 178.610 175.800 0.176 0.000 1.105 230 F CA 1.472 59.579 58.000 0.178 0.000 1.239 230 F CB -0.250 38.850 39.000 0.167 0.000 0.991 230 F HN 0.004 nan 8.300 nan 0.000 0.474 231 V N 0.639 120.724 119.914 0.286 0.000 2.252 231 V HA -0.325 3.796 4.120 0.001 0.000 0.249 231 V C 2.487 178.597 176.094 0.026 0.000 1.056 231 V CA 2.254 64.657 62.300 0.171 0.000 1.022 231 V CB -0.768 31.193 31.823 0.229 0.000 0.641 231 V HN 0.296 nan 8.190 nan 0.000 0.445 232 E N -0.031 120.210 120.200 0.069 0.000 2.049 232 E HA -0.263 4.088 4.350 0.001 0.000 0.198 232 E C 2.219 178.735 176.600 -0.140 0.000 1.007 232 E CA 1.667 58.105 56.400 0.063 0.000 0.809 232 E CB -0.403 29.393 29.700 0.159 0.000 0.749 232 E HN 0.656 nan 8.360 nan 0.000 0.450 233 E N 0.088 120.135 120.200 -0.255 0.000 2.338 233 E HA -0.078 4.273 4.350 0.001 0.000 0.197 233 E C 1.712 177.995 176.600 -0.528 0.000 1.007 233 E CA 1.120 57.173 56.400 -0.579 0.000 0.849 233 E CB -0.076 29.012 29.700 -1.019 0.000 0.774 233 E HN 0.167 nan 8.360 nan 0.000 0.506 234 T N 0.281 114.653 114.554 -0.303 0.000 2.770 234 T HA -0.032 4.318 4.350 0.001 0.000 0.258 234 T C 1.848 176.471 174.700 -0.128 0.000 1.039 234 T CA 0.955 62.989 62.100 -0.110 0.000 1.143 234 T CB -0.330 68.468 68.868 -0.116 0.000 0.866 234 T HN 0.118 nan 8.240 nan 0.000 0.428 235 L N 0.718 121.796 121.223 -0.241 0.000 2.089 235 L HA -0.214 4.127 4.340 0.001 0.000 0.213 235 L C 2.926 179.485 176.870 -0.518 0.000 1.079 235 L CA 1.485 56.066 54.840 -0.430 0.000 0.758 235 L CB -0.475 41.164 42.059 -0.699 0.000 0.891 235 L HN 0.185 nan 8.230 nan 0.000 0.433 236 R N -1.127 119.069 120.500 -0.507 0.000 2.057 236 R HA -0.191 4.149 4.340 0.001 0.000 0.229 236 R C 2.426 178.579 176.300 -0.245 0.000 1.136 236 R CA 1.623 57.484 56.100 -0.399 0.000 0.952 236 R CB -0.343 29.723 30.300 -0.390 0.000 0.848 236 R HN 0.224 nan 8.270 nan 0.000 0.430 237 Y N -0.492 119.589 120.300 -0.366 0.000 2.184 237 Y HA -0.102 4.449 4.550 0.001 0.000 0.290 237 Y C 0.200 175.945 175.900 -0.258 0.000 1.129 237 Y CA 1.353 59.235 58.100 -0.364 0.000 1.144 237 Y CB 0.288 38.521 38.460 -0.378 0.000 0.995 237 Y HN 0.042 nan 8.280 nan 0.000 0.513 238 Y N 0.427 120.765 120.300 0.064 0.000 2.638 238 Y HA 0.279 4.830 4.550 0.001 0.000 0.367 238 Y C 0.211 176.077 175.900 -0.058 0.000 1.001 238 Y CA -1.124 56.971 58.100 -0.008 0.000 1.133 238 Y CB 0.347 38.857 38.460 0.084 0.000 1.199 238 Y HN -0.222 nan 8.280 nan 0.000 0.642 239 S N 2.917 118.639 115.700 0.036 0.000 2.546 239 S HA -0.031 4.439 4.470 0.001 0.000 0.290 239 S C -1.622 172.954 174.600 -0.041 0.000 1.262 239 S CA -0.823 57.340 58.200 -0.063 0.000 1.083 239 S CB 0.720 63.870 63.200 -0.084 0.000 0.859 239 S HN 0.443 nan 8.310 nan 0.000 0.495 240 P HA -0.009 nan 4.420 nan 0.000 0.215 240 P C 0.093 177.342 177.300 -0.086 0.000 1.153 240 P CA 0.982 64.053 63.100 -0.049 0.000 0.853 240 P CB 0.148 31.829 31.700 -0.031 0.000 0.788 241 I N 0.182 120.690 120.570 -0.102 0.000 2.312 241 I HA 0.096 4.266 4.170 0.001 0.000 0.290 241 I C 1.417 177.447 176.117 -0.145 0.000 1.008 241 I CA -0.387 60.824 61.300 -0.149 0.000 1.226 241 I CB 1.455 39.379 38.000 -0.127 0.000 1.371 241 I HN -0.121 nan 8.210 nan 0.000 0.468 242 Q N 5.668 125.345 119.800 -0.204 0.000 2.163 242 Q HA 0.063 4.403 4.340 0.001 0.000 0.198 242 Q C -0.282 175.729 176.000 0.020 0.000 0.954 242 Q CA 1.136 56.894 55.803 -0.075 0.000 0.851 242 Q CB 0.374 29.088 28.738 -0.041 0.000 0.928 242 Q HN 0.647 nan 8.270 nan 0.000 0.459 243 F N -2.435 117.413 119.950 -0.170 0.000 2.662 243 F HA 0.586 5.113 4.527 0.001 0.000 0.312 243 F C -1.360 174.254 175.800 -0.310 0.000 1.113 243 F CA -1.473 56.315 58.000 -0.354 0.000 0.951 243 F CB 0.854 39.345 39.000 -0.849 0.000 1.344 243 F HN -0.301 nan 8.300 nan 0.000 0.462 244 L N 2.909 124.090 121.223 -0.069 0.000 2.345 244 L HA 0.421 4.761 4.340 0.001 0.000 0.274 244 L C -1.878 174.889 176.870 -0.173 0.000 0.999 244 L CA -1.599 53.171 54.840 -0.116 0.000 0.849 244 L CB 2.153 44.132 42.059 -0.133 0.000 1.220 244 L HN 0.499 nan 8.230 nan 0.000 0.422 245 P HA -0.071 nan 4.420 nan 0.000 0.226 245 P C 0.413 177.362 177.300 -0.585 0.000 1.161 245 P CA 0.816 63.668 63.100 -0.412 0.000 0.804 245 P CB 0.364 31.801 31.700 -0.438 0.000 0.829 246 H N 1.261 120.188 119.070 -0.238 0.000 2.680 246 H HA 0.326 4.882 4.556 0.001 0.000 0.224 246 H C 0.454 175.563 175.328 -0.366 0.000 1.866 246 H CA 0.039 55.922 56.048 -0.275 0.000 1.302 246 H CB 0.002 29.740 29.762 -0.041 0.000 1.709 246 H HN 0.111 nan 8.280 nan 0.000 0.537 247 R N 1.255 121.405 120.500 -0.583 0.000 2.803 247 R HA 0.571 4.911 4.340 0.001 0.000 0.276 247 R C -0.981 174.845 176.300 -0.791 0.000 0.978 247 R CA -0.735 55.113 56.100 -0.420 0.000 0.939 247 R CB 2.005 32.178 30.300 -0.212 0.000 1.179 247 R HN 0.074 nan 8.270 nan 0.000 0.472 248 F N -0.402 119.603 119.950 0.092 0.000 2.619 248 F HA 0.440 4.967 4.527 0.001 0.000 0.308 248 F C -0.297 175.549 175.800 0.077 0.000 1.097 248 F CA -1.047 57.006 58.000 0.088 0.000 0.953 248 F CB 1.955 40.988 39.000 0.054 0.000 1.287 248 F HN 0.549 nan 8.300 nan 0.000 0.446 249 A N 1.039 124.003 122.820 0.240 0.000 2.354 249 A HA 0.626 4.946 4.320 0.001 0.000 0.281 249 A C 0.803 178.401 177.584 0.024 0.000 1.174 249 A CA 0.254 52.323 52.037 0.053 0.000 0.828 249 A CB 0.537 19.550 19.000 0.022 0.000 1.099 249 A HN 1.056 nan 8.150 nan 0.000 0.516 250 A N 2.613 125.406 122.820 -0.045 0.000 1.968 250 A HA 0.186 4.507 4.320 0.001 0.000 0.217 250 A C 0.862 178.419 177.584 -0.045 0.000 1.169 250 A CA 1.547 53.564 52.037 -0.033 0.000 0.638 250 A CB -0.238 18.733 19.000 -0.048 0.000 0.812 250 A HN 0.933 nan 8.150 nan 0.000 0.446 251 E N -1.374 118.775 120.200 -0.084 0.000 2.458 251 E HA 0.411 4.761 4.350 0.001 0.000 0.278 251 E C -1.742 174.805 176.600 -0.088 0.000 1.004 251 E CA -1.162 55.198 56.400 -0.067 0.000 0.823 251 E CB 0.203 29.869 29.700 -0.057 0.000 1.396 251 E HN -0.058 nan 8.360 nan 0.000 0.463 252 D N 0.657 121.021 120.400 -0.061 0.000 2.515 252 D HA 0.254 4.894 4.640 0.001 0.000 0.232 252 D C -0.641 175.604 176.300 -0.091 0.000 1.157 252 D CA 1.054 55.010 54.000 -0.074 0.000 0.871 252 D CB 0.585 41.363 40.800 -0.038 0.000 1.200 252 D HN 0.558 nan 8.370 nan 0.000 0.466 253 S N 0.070 115.693 115.700 -0.129 0.000 2.597 253 S HA 0.436 4.906 4.470 0.001 0.000 0.274 253 S C -1.498 173.033 174.600 -0.115 0.000 1.132 253 S CA -1.026 57.137 58.200 -0.061 0.000 0.835 253 S CB 0.550 63.674 63.200 -0.127 0.000 1.092 253 S HN 0.310 nan 8.310 nan 0.000 0.457 254 Y N 0.342 120.629 120.300 -0.022 0.000 2.409 254 Y HA 0.738 5.288 4.550 0.001 0.000 0.339 254 Y C -0.131 175.748 175.900 -0.034 0.000 1.033 254 Y CA -0.840 57.232 58.100 -0.047 0.000 1.094 254 Y CB 1.581 40.017 38.460 -0.041 0.000 1.210 254 Y HN 0.628 nan 8.280 nan 0.000 0.456 255 I N 2.938 123.534 120.570 0.043 0.000 2.439 255 I HA 0.169 4.339 4.170 0.001 0.000 0.285 255 I C -0.669 175.439 176.117 -0.016 0.000 1.021 255 I CA -1.077 60.208 61.300 -0.024 0.000 1.091 255 I CB 1.474 39.428 38.000 -0.077 0.000 1.242 255 I HN 0.707 nan 8.210 nan 0.000 0.439 256 N N 5.848 124.540 118.700 -0.014 0.000 2.816 256 N HA -0.315 4.425 4.740 0.001 0.000 0.308 256 N C 0.342 175.884 175.510 0.054 0.000 1.147 256 N CA 1.726 54.783 53.050 0.012 0.000 0.763 256 N CB -0.372 38.117 38.487 0.004 0.000 1.008 256 N HN 0.925 nan 8.380 nan 0.000 0.582 257 N N -1.021 117.738 118.700 0.099 0.000 1.910 257 N HA -0.260 4.480 4.740 0.001 0.000 0.214 257 N C -1.145 174.514 175.510 0.249 0.000 1.113 257 N CA 1.948 55.090 53.050 0.154 0.000 3.595 257 N CB -0.674 37.872 38.487 0.097 0.000 0.733 257 N HN 0.572 nan 8.380 nan 0.000 0.352 258 K N 2.469 122.924 120.400 0.092 0.000 2.378 258 K HA 0.083 4.404 4.320 0.001 0.000 0.288 258 K C -0.129 176.298 176.600 -0.289 0.000 1.057 258 K CA 0.182 56.428 56.287 -0.070 0.000 0.971 258 K CB 0.895 33.228 32.500 -0.279 0.000 0.975 258 K HN 0.271 nan 8.250 nan 0.000 0.475 259 K N 3.753 123.933 120.400 -0.368 0.000 2.363 259 K HA 0.080 4.401 4.320 0.001 0.000 0.289 259 K C -0.529 175.802 176.600 -0.448 0.000 1.063 259 K CA -0.301 55.514 56.287 -0.787 0.000 0.967 259 K CB 0.084 32.182 32.500 -0.670 0.000 0.987 259 K HN 0.367 nan 8.250 nan 0.000 0.473 260 I N 5.767 126.034 120.570 -0.506 0.000 2.297 260 I HA 0.130 4.301 4.170 0.001 0.000 0.291 260 I C 0.288 176.335 176.117 -0.117 0.000 1.033 260 I CA -0.162 60.936 61.300 -0.337 0.000 1.253 260 I CB 1.159 38.877 38.000 -0.470 0.000 1.396 260 I HN 0.373 nan 8.210 nan 0.000 0.476 261 K N 5.056 125.480 120.400 0.040 0.000 2.126 261 K HA 0.233 4.554 4.320 0.001 0.000 0.257 261 K C 0.241 176.868 176.600 0.045 0.000 1.007 261 K CA -0.936 55.363 56.287 0.020 0.000 0.928 261 K CB 0.854 33.379 32.500 0.040 0.000 1.013 261 K HN 0.409 nan 8.250 nan 0.000 0.473 262 K N 0.900 121.309 120.400 0.016 0.000 2.402 262 K HA -0.080 4.240 4.320 0.001 0.000 0.279 262 K C 0.519 177.155 176.600 0.059 0.000 1.082 262 K CA 1.049 57.350 56.287 0.023 0.000 1.080 262 K CB -0.382 32.119 32.500 0.003 0.000 0.899 262 K HN 0.875 nan 8.250 nan 0.000 0.469 263 G N 3.737 112.597 108.800 0.101 0.000 2.428 263 G HA2 -0.188 3.773 3.960 0.001 0.000 0.199 263 G HA3 -0.188 3.773 3.960 0.001 0.000 0.199 263 G C -0.544 174.502 174.900 0.242 0.000 1.005 263 G CA -0.303 44.875 45.100 0.130 0.000 0.671 263 G HN 0.667 nan 8.290 nan 0.000 0.485 264 D N 1.660 122.215 120.400 0.259 0.000 2.425 264 D HA 0.389 5.030 4.640 0.001 0.000 0.247 264 D C 0.650 177.162 176.300 0.353 0.000 1.147 264 D CA 0.277 54.482 54.000 0.341 0.000 0.879 264 D CB 0.882 41.960 40.800 0.463 0.000 1.179 264 D HN 0.510 nan 8.370 nan 0.000 0.456 265 Q N 1.319 121.286 119.800 0.277 0.000 2.332 265 Q HA 0.311 4.651 4.340 0.001 0.000 0.263 265 Q C -1.018 174.934 176.000 -0.081 0.000 0.979 265 Q CA -0.364 55.393 55.803 -0.078 0.000 0.885 265 Q CB 1.062 29.744 28.738 -0.093 0.000 1.218 265 Q HN 0.367 nan 8.270 nan 0.000 0.405 266 V N 6.027 125.799 119.914 -0.236 0.000 2.487 266 V HA 0.539 4.659 4.120 0.001 0.000 0.298 266 V C -1.023 174.851 176.094 -0.367 0.000 1.028 266 V CA -0.642 61.548 62.300 -0.183 0.000 0.860 266 V CB 1.519 33.271 31.823 -0.118 0.000 0.991 266 V HN 0.773 nan 8.190 nan 0.000 0.427 267 I N 7.372 127.684 120.570 -0.430 0.000 2.354 267 I HA 0.541 4.711 4.170 0.001 0.000 0.292 267 I C -0.181 175.696 176.117 -0.400 0.000 0.989 267 I CA -0.961 60.030 61.300 -0.515 0.000 1.188 267 I CB 1.920 39.467 38.000 -0.754 0.000 1.342 267 I HN 0.643 nan 8.210 nan 0.000 0.457 268 V N 3.505 123.208 119.914 -0.353 0.000 2.435 268 V HA 0.474 4.594 4.120 0.001 0.000 0.290 268 V C -1.111 174.869 176.094 -0.189 0.000 1.030 268 V CA -0.652 61.524 62.300 -0.208 0.000 0.881 268 V CB 1.112 32.820 31.823 -0.191 0.000 0.983 268 V HN 0.467 nan 8.190 nan 0.000 0.445 269 Y N 4.847 125.100 120.300 -0.078 0.000 2.434 269 Y HA 0.520 5.070 4.550 0.001 0.000 0.341 269 Y C 1.065 177.003 175.900 0.064 0.000 0.965 269 Y CA -0.770 57.374 58.100 0.074 0.000 1.205 269 Y CB 1.382 39.917 38.460 0.125 0.000 1.121 269 Y HN 0.595 nan 8.280 nan 0.000 0.507 270 L N 1.839 123.140 121.223 0.131 0.000 2.072 270 L HA -0.067 4.273 4.340 0.001 0.000 0.205 270 L C 2.379 179.308 176.870 0.099 0.000 1.079 270 L CA 1.351 56.230 54.840 0.065 0.000 0.752 270 L CB -0.644 41.417 42.059 0.003 0.000 0.906 270 L HN 0.891 nan 8.230 nan 0.000 0.436 271 G N 0.310 109.183 108.800 0.121 0.000 2.469 271 G HA2 -0.297 3.663 3.960 0.001 0.000 0.219 271 G HA3 -0.297 3.663 3.960 0.001 0.000 0.219 271 G C 1.769 176.737 174.900 0.113 0.000 1.150 271 G CA 1.255 46.413 45.100 0.097 0.000 0.763 271 G HN 0.522 nan 8.290 nan 0.000 0.561 272 S N 0.504 116.318 115.700 0.190 0.000 2.458 272 S HA 0.404 4.874 4.470 0.001 0.000 0.223 272 S C 2.532 177.253 174.600 0.202 0.000 1.019 272 S CA 1.014 59.319 58.200 0.174 0.000 0.937 272 S CB -0.081 63.241 63.200 0.202 0.000 0.788 272 S HN 0.525 nan 8.310 nan 0.000 0.511 273 A N 2.965 125.918 122.820 0.223 0.000 1.972 273 A HA -0.046 4.274 4.320 0.001 0.000 0.219 273 A C 1.898 179.728 177.584 0.411 0.000 1.169 273 A CA 1.464 53.654 52.037 0.255 0.000 0.635 273 A CB -0.715 18.343 19.000 0.096 0.000 0.810 273 A HN 0.501 nan 8.150 nan 0.000 0.446 274 N N -0.379 118.490 118.700 0.281 0.000 2.521 274 N HA 0.013 4.753 4.740 0.001 0.000 0.188 274 N C 0.807 176.336 175.510 0.031 0.000 1.146 274 N CA 0.439 53.623 53.050 0.224 0.000 0.893 274 N CB -0.028 38.470 38.487 0.019 0.000 0.975 274 N HN 0.511 nan 8.380 nan 0.000 0.451 275 R N -0.214 120.378 120.500 0.154 0.000 2.613 275 R HA 0.133 4.474 4.340 0.001 0.000 0.361 275 R C -0.456 175.980 176.300 0.227 0.000 1.072 275 R CA -0.296 55.870 56.100 0.111 0.000 1.089 275 R CB 0.711 31.026 30.300 0.024 0.000 1.343 275 R HN 0.048 nan 8.270 nan 0.000 0.571 276 D N 1.530 122.160 120.400 0.383 0.000 2.371 276 D HA -0.015 4.626 4.640 0.001 0.000 0.256 276 D C 0.192 176.690 176.300 0.330 0.000 1.193 276 D CA 0.286 54.494 54.000 0.346 0.000 0.881 276 D CB 1.223 42.273 40.800 0.417 0.000 1.143 276 D HN 0.129 nan 8.370 nan 0.000 0.473 277 E N 1.287 121.608 120.200 0.201 0.000 2.482 277 E HA -0.041 4.309 4.350 0.001 0.000 0.196 277 E C 1.577 178.207 176.600 0.051 0.000 1.047 277 E CA 0.510 56.992 56.400 0.136 0.000 0.869 277 E CB 0.142 29.894 29.700 0.087 0.000 0.836 277 E HN 0.395 nan 8.360 nan 0.000 0.520 278 T N -0.348 114.236 114.554 0.050 0.000 2.985 278 T HA 0.016 4.367 4.350 0.001 0.000 0.266 278 T C 0.844 175.323 174.700 -0.368 0.000 1.076 278 T CA 0.760 62.801 62.100 -0.098 0.000 1.135 278 T CB -0.118 68.749 68.868 -0.000 0.000 0.890 278 T HN 0.141 nan 8.240 nan 0.000 0.480 279 F N -0.437 119.298 119.950 -0.359 0.000 2.724 279 F HA 0.461 4.988 4.527 0.001 0.000 0.306 279 F C -0.049 175.194 175.800 -0.929 0.000 1.100 279 F CA -0.834 56.707 58.000 -0.766 0.000 1.255 279 F CB 0.596 38.758 39.000 -1.397 0.000 1.072 279 F HN 0.024 nan 8.300 nan 0.000 0.589 280 F N -0.070 119.889 119.950 0.014 0.000 2.547 280 F HA 0.270 4.798 4.527 0.001 0.000 0.316 280 F C -0.020 175.778 175.800 -0.004 0.000 1.121 280 F CA -1.401 56.604 58.000 0.010 0.000 0.911 280 F CB 0.960 39.984 39.000 0.040 0.000 1.179 280 F HN -0.344 nan 8.300 nan 0.000 0.443 281 D N 3.109 123.626 120.400 0.194 0.000 2.425 281 D HA 0.003 4.644 4.640 0.001 0.000 0.247 281 D C 0.117 176.486 176.300 0.114 0.000 1.147 281 D CA 0.545 54.609 54.000 0.107 0.000 0.879 281 D CB 0.622 41.463 40.800 0.069 0.000 1.179 281 D HN 0.677 nan 8.370 nan 0.000 0.456 282 E N 2.370 122.619 120.200 0.080 0.000 2.024 282 E HA -0.195 4.156 4.350 0.001 0.000 0.171 282 E C -1.518 175.129 176.600 0.078 0.000 1.417 282 E CA -0.256 56.186 56.400 0.070 0.000 0.650 282 E CB -0.175 29.555 29.700 0.051 0.000 1.044 282 E HN 0.454 nan 8.360 nan 0.000 0.308 283 P HA -0.152 nan 4.420 nan 0.000 0.228 283 P C 0.443 177.770 177.300 0.044 0.000 1.151 283 P CA 0.942 64.080 63.100 0.063 0.000 0.770 283 P CB 0.339 32.109 31.700 0.116 0.000 0.786 284 D N -0.699 119.746 120.400 0.076 0.000 2.350 284 D HA 0.105 4.746 4.640 0.001 0.000 0.213 284 D C 0.916 177.361 176.300 0.243 0.000 1.031 284 D CA 0.201 54.270 54.000 0.115 0.000 0.861 284 D CB 0.022 40.861 40.800 0.064 0.000 0.926 284 D HN 0.240 nan 8.370 nan 0.000 0.520 285 L N 0.852 122.167 121.223 0.154 0.000 2.380 285 L HA 0.203 4.543 4.340 0.001 0.000 0.273 285 L C 0.240 177.133 176.870 0.039 0.000 1.138 285 L CA -0.636 54.271 54.840 0.112 0.000 0.832 285 L CB 0.513 42.604 42.059 0.053 0.000 1.124 285 L HN -0.114 nan 8.230 nan 0.000 0.454 286 F N 4.420 124.180 119.950 -0.317 0.000 2.434 286 F HA 0.238 4.765 4.527 0.001 0.000 0.358 286 F C 0.083 175.707 175.800 -0.293 0.000 1.136 286 F CA -0.141 57.490 58.000 -0.616 0.000 1.157 286 F CB 0.093 38.443 39.000 -1.083 0.000 1.167 286 F HN 0.359 nan 8.300 nan 0.000 0.539 287 K N 7.636 127.740 120.400 -0.494 0.000 2.579 287 K HA 0.338 4.658 4.320 0.001 0.000 0.250 287 K C -0.926 175.493 176.600 -0.302 0.000 0.952 287 K CA -0.835 55.307 56.287 -0.242 0.000 0.857 287 K CB 1.808 34.244 32.500 -0.106 0.000 1.123 287 K HN 0.475 nan 8.250 nan 0.000 0.433 288 I N 1.215 121.694 120.570 -0.151 0.000 2.692 288 I HA 0.092 4.262 4.170 0.001 0.000 0.284 288 I C 1.373 177.474 176.117 -0.027 0.000 1.159 288 I CA 0.666 61.917 61.300 -0.082 0.000 1.423 288 I CB 0.550 38.603 38.000 0.088 0.000 1.380 288 I HN 0.885 nan 8.210 nan 0.000 0.580 289 G N 3.685 112.480 108.800 -0.008 0.000 2.225 289 G HA2 -0.280 3.681 3.960 0.001 0.000 0.264 289 G HA3 -0.280 3.681 3.960 0.001 0.000 0.264 289 G C 0.397 175.316 174.900 0.033 0.000 1.060 289 G CA -0.465 44.652 45.100 0.029 0.000 0.833 289 G HN 0.620 nan 8.290 nan 0.000 0.498 290 R N -1.045 119.472 120.500 0.029 0.000 2.623 290 R HA 0.285 4.626 4.340 0.001 0.000 0.271 290 R C 1.739 178.104 176.300 0.108 0.000 1.043 290 R CA 0.022 56.170 56.100 0.080 0.000 1.083 290 R CB 0.419 30.797 30.300 0.131 0.000 0.974 290 R HN 0.305 nan 8.270 nan 0.000 0.436 291 R N 1.371 121.926 120.500 0.092 0.000 2.148 291 R HA -0.126 4.214 4.340 0.001 0.000 0.227 291 R C 0.173 176.514 176.300 0.069 0.000 1.103 291 R CA 1.277 57.414 56.100 0.062 0.000 0.983 291 R CB 0.117 30.433 30.300 0.027 0.000 0.874 291 R HN 0.481 nan 8.270 nan 0.000 0.451 292 E N -0.073 120.188 120.200 0.102 0.000 2.204 292 E HA 0.129 4.480 4.350 0.001 0.000 0.276 292 E C -0.739 175.986 176.600 0.207 0.000 0.974 292 E CA -0.539 55.891 56.400 0.051 0.000 0.815 292 E CB 0.961 30.520 29.700 -0.235 0.000 1.119 292 E HN 0.062 nan 8.360 nan 0.000 0.393 293 M N 5.052 124.739 119.600 0.146 0.000 2.252 293 M HA 0.069 4.549 4.480 0.001 0.000 0.333 293 M C -0.108 176.413 176.300 0.369 0.000 1.111 293 M CA 0.055 55.447 55.300 0.153 0.000 1.140 293 M CB 0.335 32.986 32.600 0.085 0.000 1.538 293 M HN 0.704 nan 8.290 nan 0.000 0.448 294 H N 4.144 123.429 119.070 0.359 0.000 2.544 294 H HA 0.372 4.929 4.556 0.001 0.000 0.342 294 H C -0.619 174.818 175.328 0.182 0.000 1.185 294 H CA -0.977 55.289 56.048 0.363 0.000 1.264 294 H CB 0.791 30.632 29.762 0.132 0.000 1.607 294 H HN 0.808 nan 8.280 nan 0.000 0.550 295 L N 1.217 122.621 121.223 0.302 0.000 2.872 295 L HA 0.265 4.605 4.340 0.001 0.000 0.245 295 L C 2.049 178.995 176.870 0.125 0.000 1.211 295 L CA 0.069 54.972 54.840 0.105 0.000 1.013 295 L CB 0.138 42.126 42.059 -0.119 0.000 1.326 295 L HN 0.746 nan 8.230 nan 0.000 0.525 296 A N 0.263 123.209 122.820 0.211 0.000 2.024 296 A HA -0.133 4.188 4.320 0.001 0.000 0.220 296 A C 1.547 179.049 177.584 -0.136 0.000 1.164 296 A CA 1.543 53.517 52.037 -0.106 0.000 0.643 296 A CB -0.400 18.338 19.000 -0.437 0.000 0.806 296 A HN 0.382 nan 8.150 nan 0.000 0.451 297 F N -0.470 119.584 119.950 0.172 0.000 2.660 297 F HA 0.417 4.945 4.527 0.001 0.000 0.302 297 F C 1.670 177.499 175.800 0.048 0.000 1.103 297 F CA -0.095 57.963 58.000 0.095 0.000 1.340 297 F CB -0.623 38.443 39.000 0.111 0.000 1.048 297 F HN 0.430 nan 8.300 nan 0.000 0.551 298 G N 1.186 110.084 108.800 0.163 0.000 2.562 298 G HA2 -0.240 3.720 3.960 0.001 0.000 0.250 298 G HA3 -0.240 3.720 3.960 0.001 0.000 0.250 298 G C -0.697 174.245 174.900 0.070 0.000 1.269 298 G CA -0.076 45.070 45.100 0.076 0.000 0.919 298 G HN 0.421 nan 8.290 nan 0.000 0.574 299 I N -1.460 119.135 120.570 0.041 0.000 2.768 299 I HA 0.564 4.734 4.170 0.001 0.000 0.298 299 I C 0.596 176.724 176.117 0.018 0.000 1.672 299 I CA 0.822 62.135 61.300 0.023 0.000 0.962 299 I CB 1.402 39.389 38.000 -0.021 0.000 1.409 299 I HN 2.920 nan 8.210 nan 0.000 0.549 300 G N 4.345 113.153 108.800 0.014 0.000 2.542 300 G HA2 -0.253 3.707 3.960 0.001 0.000 0.235 300 G HA3 -0.253 3.707 3.960 0.001 0.000 0.235 300 G C 0.500 175.399 174.900 -0.002 0.000 1.286 300 G CA 0.286 45.388 45.100 0.004 0.000 0.904 300 G HN 1.574 nan 8.290 nan 0.000 0.577 301 I N -2.768 117.767 120.570 -0.057 0.000 2.546 301 I HA 0.100 4.271 4.170 0.001 0.000 0.255 301 I C 1.840 177.851 176.117 -0.177 0.000 1.163 301 I CA 1.954 63.173 61.300 -0.136 0.000 1.457 301 I CB -0.275 37.565 38.000 -0.267 0.000 1.092 301 I HN 0.487 nan 8.210 nan 0.000 0.434 302 H N 0.893 119.968 119.070 0.009 0.000 2.551 302 H HA 0.323 4.880 4.556 0.001 0.000 0.271 302 H C 0.858 176.227 175.328 0.068 0.000 0.984 302 H CA -0.283 55.797 56.048 0.054 0.000 1.164 302 H CB 0.077 29.827 29.762 -0.020 0.000 1.437 302 H HN 0.362 nan 8.280 nan 0.000 0.550 303 M N 1.369 121.050 119.600 0.135 0.000 2.188 303 M HA -0.143 4.338 4.480 0.001 0.000 0.373 303 M C 0.368 176.722 176.300 0.089 0.000 1.192 303 M CA 0.412 55.779 55.300 0.111 0.000 0.854 303 M CB 0.352 33.000 32.600 0.079 0.000 1.821 303 M HN 0.279 nan 8.290 nan 0.000 0.488 304 C N 6.500 125.841 119.300 0.069 0.000 2.155 304 C HA -0.105 4.355 4.460 0.001 0.000 0.396 304 C C 1.645 176.571 174.990 -0.107 0.000 1.545 304 C CA -0.092 58.907 59.018 -0.032 0.000 1.442 304 C CB -1.092 26.569 27.740 -0.132 0.000 2.553 304 C HN 0.963 nan 8.230 nan 0.000 0.598 305 L N 5.974 127.145 121.223 -0.087 0.000 2.156 305 L HA 0.224 4.565 4.340 0.001 0.000 0.208 305 L C 2.137 178.847 176.870 -0.267 0.000 1.095 305 L CA 2.316 57.077 54.840 -0.131 0.000 0.770 305 L CB -0.480 41.509 42.059 -0.116 0.000 0.914 305 L HN 0.863 nan 8.230 nan 0.000 0.439 306 G N -1.882 106.733 108.800 -0.308 0.000 3.371 306 G HA2 0.257 4.217 3.960 0.001 0.000 0.248 306 G HA3 0.257 4.217 3.960 0.001 0.000 0.248 306 G C 1.348 176.140 174.900 -0.180 0.000 1.161 306 G CA 0.416 45.367 45.100 -0.248 0.000 0.796 306 G HN 0.514 nan 8.290 nan 0.000 0.539 307 A N 2.138 124.741 122.820 -0.363 0.000 1.858 307 A HA 0.056 4.376 4.320 0.001 0.000 0.216 307 A C 0.576 178.039 177.584 -0.203 0.000 1.190 307 A CA 1.467 53.116 52.037 -0.647 0.000 0.617 307 A CB -0.959 17.445 19.000 -0.993 0.000 0.827 307 A HN 0.311 nan 8.150 nan 0.000 0.443 308 P HA -0.128 nan 4.420 nan 0.000 0.219 308 P C 1.454 178.818 177.300 0.106 0.000 1.146 308 P CA 0.895 64.031 63.100 0.060 0.000 0.808 308 P CB -0.007 31.752 31.700 0.099 0.000 0.779 309 L N -1.483 119.812 121.223 0.121 0.000 2.307 309 L HA 0.233 4.573 4.340 0.001 0.000 0.211 309 L C 2.123 179.068 176.870 0.126 0.000 1.099 309 L CA 1.142 56.068 54.840 0.142 0.000 0.816 309 L CB -1.080 41.095 42.059 0.192 0.000 0.952 309 L HN -0.164 nan 8.230 nan 0.000 0.455 310 A N -0.158 122.728 122.820 0.109 0.000 1.898 310 A HA -0.168 4.152 4.320 0.001 0.000 0.216 310 A C 2.408 180.118 177.584 0.209 0.000 1.181 310 A CA 1.480 53.616 52.037 0.165 0.000 0.620 310 A CB -0.506 18.624 19.000 0.217 0.000 0.819 310 A HN 0.425 nan 8.150 nan 0.000 0.442 311 R N -1.297 119.329 120.500 0.209 0.000 2.117 311 R HA -0.147 4.193 4.340 0.001 0.000 0.243 311 R C 2.020 178.428 176.300 0.180 0.000 1.143 311 R CA 1.663 57.895 56.100 0.221 0.000 0.968 311 R CB -0.344 30.076 30.300 0.200 0.000 0.863 311 R HN 0.518 nan 8.270 nan 0.000 0.444 312 L N 0.567 121.884 121.223 0.156 0.000 2.168 312 L HA -0.011 4.330 4.340 0.001 0.000 0.203 312 L C 1.652 178.607 176.870 0.141 0.000 1.078 312 L CA 1.574 56.501 54.840 0.145 0.000 0.780 312 L CB -0.096 42.047 42.059 0.140 0.000 0.939 312 L HN 0.065 nan 8.230 nan 0.000 0.451 313 E N -0.173 120.109 120.200 0.135 0.000 2.118 313 E HA -0.237 4.113 4.350 0.001 0.000 0.195 313 E C 2.114 178.795 176.600 0.134 0.000 0.992 313 E CA 1.144 57.616 56.400 0.120 0.000 0.804 313 E CB -0.253 29.506 29.700 0.099 0.000 0.741 313 E HN 0.647 nan 8.360 nan 0.000 0.458 314 A N 0.932 123.847 122.820 0.158 0.000 1.873 314 A HA -0.195 4.125 4.320 0.001 0.000 0.215 314 A C 2.267 179.963 177.584 0.187 0.000 1.186 314 A CA 1.669 53.815 52.037 0.182 0.000 0.616 314 A CB -0.697 18.426 19.000 0.204 0.000 0.823 314 A HN 0.229 nan 8.150 nan 0.000 0.442 315 S N -0.169 115.637 115.700 0.176 0.000 2.359 315 S HA -0.203 4.268 4.470 0.001 0.000 0.223 315 S C 1.926 176.606 174.600 0.134 0.000 1.039 315 S CA 1.836 60.131 58.200 0.159 0.000 1.042 315 S CB -0.569 62.719 63.200 0.146 0.000 0.915 315 S HN 0.462 nan 8.310 nan 0.000 0.439 316 I N 1.671 122.320 120.570 0.131 0.000 2.142 316 I HA -0.173 3.998 4.170 0.001 0.000 0.240 316 I C 2.871 179.076 176.117 0.145 0.000 1.078 316 I CA 1.169 62.542 61.300 0.122 0.000 1.343 316 I CB -0.656 37.414 38.000 0.117 0.000 1.046 316 I HN 0.421 nan 8.210 nan 0.000 0.405 317 A N 0.676 123.604 122.820 0.179 0.000 1.927 317 A HA -0.272 4.048 4.320 0.001 0.000 0.220 317 A C 2.272 179.974 177.584 0.196 0.000 1.185 317 A CA 2.144 54.339 52.037 0.264 0.000 0.639 317 A CB -0.933 18.226 19.000 0.265 0.000 0.820 317 A HN 0.445 nan 8.150 nan 0.000 0.451 318 L N 0.521 121.829 121.223 0.142 0.000 1.988 318 L HA -0.167 4.174 4.340 0.001 0.000 0.207 318 L C 2.144 179.023 176.870 0.014 0.000 1.071 318 L CA 2.565 57.445 54.840 0.066 0.000 0.744 318 L CB -0.845 41.255 42.059 0.067 0.000 0.893 318 L HN 0.561 nan 8.230 nan 0.000 0.433 319 N N -0.395 118.327 118.700 0.036 0.000 2.037 319 N HA -0.272 4.469 4.740 0.001 0.000 0.196 319 N C 1.404 176.936 175.510 0.037 0.000 1.034 319 N CA 2.245 55.309 53.050 0.025 0.000 0.861 319 N CB -0.166 38.348 38.487 0.045 0.000 1.039 319 N HN 0.479 nan 8.380 nan 0.000 0.427 320 D N 0.397 120.836 120.400 0.065 0.000 2.144 320 D HA -0.055 4.585 4.640 0.001 0.000 0.199 320 D C 1.954 178.294 176.300 0.067 0.000 0.984 320 D CA 0.724 54.764 54.000 0.068 0.000 0.834 320 D CB -0.083 40.772 40.800 0.092 0.000 0.955 320 D HN 0.414 nan 8.370 nan 0.000 0.465 321 I N -0.035 120.562 120.570 0.045 0.000 2.353 321 I HA -0.147 4.024 4.170 0.001 0.000 0.248 321 I C 2.109 178.302 176.117 0.127 0.000 1.119 321 I CA 0.558 61.908 61.300 0.083 0.000 1.417 321 I CB 0.023 37.997 38.000 -0.043 0.000 1.078 321 I HN 0.016 nan 8.210 nan 0.000 0.421 322 L N 0.210 121.451 121.223 0.030 0.000 2.109 322 L HA -0.180 4.161 4.340 0.001 0.000 0.207 322 L C 2.133 179.022 176.870 0.031 0.000 1.086 322 L CA 1.373 56.215 54.840 0.003 0.000 0.760 322 L CB -0.550 41.468 42.059 -0.068 0.000 0.910 322 L HN 0.299 nan 8.230 nan 0.000 0.437 323 N N -1.275 117.450 118.700 0.042 0.000 2.300 323 N HA -0.197 4.544 4.740 0.001 0.000 0.179 323 N C 1.952 177.481 175.510 0.032 0.000 1.016 323 N CA 0.776 53.845 53.050 0.030 0.000 0.876 323 N CB 0.099 38.606 38.487 0.034 0.000 0.979 323 N HN 0.301 nan 8.380 nan 0.000 0.432 324 H N -1.154 117.895 119.070 -0.035 0.000 2.344 324 H HA 0.087 4.644 4.556 0.001 0.000 0.307 324 H C -0.309 174.906 175.328 -0.188 0.000 1.057 324 H CA 0.436 56.401 56.048 -0.138 0.000 1.373 324 H CB -0.175 29.455 29.762 -0.220 0.000 1.421 324 H HN 0.033 nan 8.280 nan 0.000 0.532 325 F N 2.378 122.303 119.950 -0.040 0.000 2.456 325 F HA 0.113 4.641 4.527 0.001 0.000 0.358 325 F C 1.706 177.439 175.800 -0.113 0.000 1.095 325 F CA -0.066 57.882 58.000 -0.087 0.000 1.216 325 F CB 1.142 40.130 39.000 -0.020 0.000 1.125 325 F HN 0.022 nan 8.300 nan 0.000 0.549 326 K N 1.605 122.026 120.400 0.035 0.000 1.984 326 K HA -0.043 4.278 4.320 0.001 0.000 0.209 326 K C 0.689 177.311 176.600 0.037 0.000 1.046 326 K CA 1.130 57.417 56.287 0.000 0.000 0.934 326 K CB 0.096 32.576 32.500 -0.034 0.000 0.717 326 K HN 0.448 nan 8.250 nan 0.000 0.438 327 R N 1.044 121.584 120.500 0.067 0.000 2.534 327 R HA 0.232 4.573 4.340 0.001 0.000 0.301 327 R C -1.305 175.005 176.300 0.017 0.000 0.961 327 R CA -0.642 55.477 56.100 0.032 0.000 0.871 327 R CB 0.948 31.257 30.300 0.014 0.000 1.170 327 R HN 0.011 nan 8.270 nan 0.000 0.446 328 I N 1.820 122.366 120.570 -0.039 0.000 2.256 328 I HA 0.387 4.558 4.170 0.001 0.000 0.294 328 I C -0.318 175.733 176.117 -0.111 0.000 1.127 328 I CA 0.026 61.251 61.300 -0.126 0.000 1.247 328 I CB 0.649 38.562 38.000 -0.145 0.000 1.460 328 I HN 0.293 nan 8.210 nan 0.000 0.511 329 K N 6.284 126.612 120.400 -0.119 0.000 2.463 329 K HA 0.566 4.886 4.320 0.001 0.000 0.255 329 K C -0.939 175.569 176.600 -0.154 0.000 0.942 329 K CA -0.724 55.505 56.287 -0.097 0.000 0.814 329 K CB 1.628 34.100 32.500 -0.046 0.000 1.122 329 K HN 0.584 nan 8.250 nan 0.000 0.425 330 I N 3.136 123.582 120.570 -0.207 0.000 2.452 330 I HA -0.039 4.131 4.170 0.001 0.000 0.287 330 I C 0.248 176.154 176.117 -0.352 0.000 1.079 330 I CA -0.008 61.067 61.300 -0.374 0.000 1.387 330 I CB 0.628 38.255 38.000 -0.620 0.000 1.404 330 I HN 0.518 nan 8.210 nan 0.000 0.522 331 D N 6.962 127.211 120.400 -0.253 0.000 2.435 331 D HA 0.012 4.652 4.640 0.001 0.000 0.230 331 D C -0.095 176.118 176.300 -0.146 0.000 1.215 331 D CA -0.028 53.894 54.000 -0.129 0.000 0.947 331 D CB 0.191 40.964 40.800 -0.046 0.000 1.048 331 D HN 0.252 nan 8.370 nan 0.000 0.512 332 Y N 2.554 122.874 120.300 0.032 0.000 2.706 332 Y HA 0.125 4.675 4.550 0.001 0.000 0.362 332 Y C 1.777 177.685 175.900 0.014 0.000 1.107 332 Y CA 0.054 58.179 58.100 0.042 0.000 1.477 332 Y CB 0.159 38.647 38.460 0.046 0.000 1.326 332 Y HN 0.285 nan 8.280 nan 0.000 0.499 333 K N -0.042 120.409 120.400 0.086 0.000 2.141 333 K HA 0.072 4.392 4.320 0.001 0.000 0.202 333 K C 1.274 177.867 176.600 -0.012 0.000 1.045 333 K CA 0.813 57.114 56.287 0.024 0.000 0.971 333 K CB 0.310 32.791 32.500 -0.030 0.000 0.795 333 K HN 0.164 nan 8.250 nan 0.000 0.459 334 K N -0.163 120.196 120.400 -0.069 0.000 2.402 334 K HA 0.231 4.552 4.320 0.001 0.000 0.204 334 K C -0.403 176.257 176.600 0.100 0.000 1.056 334 K CA -0.113 56.090 56.287 -0.141 0.000 1.069 334 K CB 1.620 33.732 32.500 -0.647 0.000 0.888 334 K HN -0.120 nan 8.250 nan 0.000 0.546 335 S N 1.688 117.490 115.700 0.171 0.000 2.513 335 S HA 0.335 4.806 4.470 0.001 0.000 0.276 335 S C -0.382 174.419 174.600 0.334 0.000 1.254 335 S CA -0.552 57.806 58.200 0.262 0.000 1.053 335 S CB 1.352 64.585 63.200 0.055 0.000 0.958 335 S HN 0.189 nan 8.310 nan 0.000 0.491 336 R N 1.969 122.666 120.500 0.329 0.000 2.628 336 R HA 0.430 4.771 4.340 0.001 0.000 0.288 336 R C -1.507 174.881 176.300 0.147 0.000 0.980 336 R CA -0.788 55.444 56.100 0.220 0.000 0.891 336 R CB 0.828 31.209 30.300 0.136 0.000 1.188 336 R HN 0.383 nan 8.270 nan 0.000 0.450 337 L N 4.648 125.858 121.223 -0.022 0.000 2.326 337 L HA 0.348 4.688 4.340 0.001 0.000 0.278 337 L C 0.204 177.005 176.870 -0.115 0.000 1.092 337 L CA -0.255 54.453 54.840 -0.219 0.000 0.810 337 L CB 1.044 42.922 42.059 -0.301 0.000 1.153 337 L HN 0.618 nan 8.230 nan 0.000 0.439 338 L N 3.204 124.354 121.223 -0.122 0.000 2.514 338 L HA -0.074 4.266 4.340 0.001 0.000 0.280 338 L C 1.668 178.496 176.870 -0.070 0.000 1.223 338 L CA 0.054 54.849 54.840 -0.075 0.000 0.864 338 L CB 0.214 42.228 42.059 -0.075 0.000 1.118 338 L HN 0.636 nan 8.230 nan 0.000 0.494 339 D N 1.598 121.971 120.400 -0.046 0.000 2.092 339 D HA -0.183 4.457 4.640 0.001 0.000 0.193 339 D C 0.837 177.118 176.300 -0.032 0.000 0.994 339 D CA 1.065 55.045 54.000 -0.033 0.000 0.828 339 D CB 0.072 40.858 40.800 -0.023 0.000 0.963 339 D HN 0.505 nan 8.370 nan 0.000 0.450 340 N N 1.078 119.751 118.700 -0.044 0.000 2.440 340 N HA -0.072 4.669 4.740 0.001 0.000 0.265 340 N C 0.756 176.233 175.510 -0.056 0.000 1.239 340 N CA 0.282 53.303 53.050 -0.048 0.000 0.909 340 N CB 0.631 39.071 38.487 -0.078 0.000 1.066 340 N HN 0.083 nan 8.380 nan 0.000 0.474 341 K N 3.207 123.612 120.400 0.008 0.000 2.211 341 K HA -0.115 4.205 4.320 0.001 0.000 0.203 341 K C 1.683 178.229 176.600 -0.091 0.000 1.050 341 K CA 0.870 57.206 56.287 0.081 0.000 0.945 341 K CB 0.046 32.718 32.500 0.287 0.000 0.732 341 K HN 0.597 nan 8.250 nan 0.000 0.451 342 M N 1.239 120.612 119.600 -0.378 0.000 2.374 342 M HA -0.084 4.396 4.480 0.001 0.000 0.264 342 M C 0.323 176.286 176.300 -0.560 0.000 1.067 342 M CA 0.933 55.649 55.300 -0.974 0.000 1.103 342 M CB 0.363 32.497 32.600 -0.776 0.000 1.402 342 M HN -0.063 nan 8.290 nan 0.000 0.444 343 V N -1.504 118.231 119.914 -0.299 0.000 3.046 343 V HA 0.678 4.798 4.120 0.001 0.000 0.316 343 V C -1.055 174.952 176.094 -0.144 0.000 1.104 343 V CA -1.340 60.840 62.300 -0.200 0.000 1.006 343 V CB 1.896 33.629 31.823 -0.150 0.000 1.058 343 V HN 0.090 nan 8.190 nan 0.000 0.440 344 L N 2.415 123.567 121.223 -0.118 0.000 2.372 344 L HA 1.047 5.387 4.340 0.001 0.000 0.274 344 L C -0.077 176.727 176.870 -0.108 0.000 0.988 344 L CA 0.622 55.388 54.840 -0.122 0.000 0.833 344 L CB 0.936 42.935 42.059 -0.099 0.000 1.236 344 L HN 1.447 nan 8.230 nan 0.000 0.410 345 G N 2.738 111.447 108.800 -0.152 0.000 2.411 345 G HA2 0.278 4.239 3.960 0.001 0.000 0.295 345 G HA3 0.278 4.239 3.960 0.001 0.000 0.295 345 G C -2.086 172.732 174.900 -0.137 0.000 1.542 345 G CA -0.721 44.333 45.100 -0.077 0.000 0.814 345 G HN 0.309 nan 8.290 nan 0.000 0.557 346 Y N 0.235 120.518 120.300 -0.029 0.000 2.309 346 Y HA 0.338 4.888 4.550 0.001 0.000 0.327 346 Y C 1.500 177.393 175.900 -0.012 0.000 1.172 346 Y CA 0.545 58.637 58.100 -0.013 0.000 1.280 346 Y CB 1.842 40.293 38.460 -0.014 0.000 1.234 346 Y HN 0.783 nan 8.280 nan 0.000 0.512 347 D N 0.924 121.404 120.400 0.134 0.000 2.162 347 D HA 0.026 4.666 4.640 0.001 0.000 0.205 347 D C -0.334 176.032 176.300 0.109 0.000 0.964 347 D CA 1.067 55.118 54.000 0.087 0.000 0.847 347 D CB 0.348 41.182 40.800 0.056 0.000 0.988 347 D HN 0.404 nan 8.370 nan 0.000 0.480 348 K N 0.107 120.610 120.400 0.172 0.000 2.468 348 K HA 0.474 4.794 4.320 0.001 0.000 0.252 348 K C -1.573 175.106 176.600 0.131 0.000 0.932 348 K CA -0.778 55.596 56.287 0.146 0.000 0.794 348 K CB 2.758 35.428 32.500 0.282 0.000 1.241 348 K HN -0.013 nan 8.250 nan 0.000 0.428 349 L N 3.892 125.038 121.223 -0.129 0.000 2.441 349 L HA 0.535 4.875 4.340 0.001 0.000 0.270 349 L C -1.841 174.778 176.870 -0.418 0.000 0.973 349 L CA -0.666 54.012 54.840 -0.269 0.000 0.842 349 L CB 0.776 42.563 42.059 -0.453 0.000 1.239 349 L HN 0.542 nan 8.230 nan 0.000 0.406 350 F N 4.701 124.522 119.950 -0.216 0.000 2.507 350 F HA 0.572 5.099 4.527 0.001 0.000 0.325 350 F C -0.241 175.422 175.800 -0.228 0.000 1.116 350 F CA -0.439 57.460 58.000 -0.169 0.000 0.930 350 F CB 1.958 40.898 39.000 -0.100 0.000 1.146 350 F HN 0.189 nan 8.300 nan 0.000 0.447 351 L N 1.315 122.507 121.223 -0.052 0.000 2.332 351 L HA 0.632 4.973 4.340 0.001 0.000 0.269 351 L C 0.490 177.352 176.870 -0.013 0.000 1.016 351 L CA -0.833 53.924 54.840 -0.138 0.000 0.809 351 L CB 1.759 43.600 42.059 -0.362 0.000 1.280 351 L HN 0.838 nan 8.230 nan 0.000 0.447 352 S N 0.000 115.682 115.700 -0.029 0.000 2.498 352 S HA 0.000 4.470 4.470 0.001 0.000 0.327 352 S CA 0.000 58.210 58.200 0.017 0.000 1.107 352 S CB 0.000 63.244 63.200 0.073 0.000 0.593 352 S HN 0.000 nan 8.310 nan 0.000 0.517