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 1z5l_1_A DATA FIRST_RESID 8 DATA SEQUENCE YTFRCLQMSS FANRSWSRTD SVVWLGDLQT HRWSNDSATI SFTKPWSQGK DATA SEQUENCE LSNQQWEKLQ HMFQVYRVSF TRDIQELVKM MSPKEDYPIE IQLSAGcEMY DATA SEQUENCE PXXXSESFLH VAFQGKYVVR FWGTSWQTVP GAPSWLDLPI KVLNADQGTS DATA SEQUENCE ATVQMLLNDT cPLFVRGLLE AGKSDLEKQE KPVAWLSSVP XXXXGHRQLV DATA SEQUENCE cHVSGFYPKP VWVMWMRGDQ EQQGTHRGDF LPNADETWYL QATLDVEAGE DATA SEQUENCE EAGLAcRVKH SSLGGQDIIL YW 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 8 Y HA 0.000 nan 4.550 nan 0.000 0.201 8 Y C 0.000 175.956 175.900 0.094 0.000 1.272 8 Y CA 0.000 58.148 58.100 0.080 0.000 1.940 8 Y CB 0.000 38.512 38.460 0.087 0.000 1.050 9 T N 4.114 118.833 114.554 0.275 0.000 2.767 9 T HA 0.436 4.081 4.350 -1.174 0.000 0.284 9 T C -1.171 173.776 174.700 0.411 0.000 0.973 9 T CA -0.423 61.845 62.100 0.280 0.000 0.996 9 T CB 0.547 69.517 68.868 0.170 0.000 0.927 9 T HN 0.366 nan 8.240 nan 0.000 0.456 10 F N 5.437 125.558 119.950 0.285 0.000 2.405 10 F HA 0.535 4.358 4.527 -1.173 0.000 0.355 10 F C 0.301 176.310 175.800 0.348 0.000 1.121 10 F CA -1.228 56.944 58.000 0.287 0.000 1.112 10 F CB 0.570 39.694 39.000 0.206 0.000 1.126 10 F HN 0.463 nan 8.300 nan 0.000 0.481 11 R N 5.290 125.698 120.500 -0.154 0.000 2.532 11 R HA 0.620 4.255 4.340 -1.174 0.000 0.297 11 R C -1.766 174.376 176.300 -0.263 0.000 0.984 11 R CA -0.746 55.322 56.100 -0.052 0.000 0.884 11 R CB 0.392 30.867 30.300 0.292 0.000 1.182 11 R HN 0.567 nan 8.270 nan 0.000 0.442 12 C N 3.843 122.983 119.300 -0.267 0.000 2.347 12 C HA 0.464 4.220 4.460 -1.174 0.000 0.353 12 C C -0.394 174.614 174.990 0.031 0.000 1.273 12 C CA -0.638 58.297 59.018 -0.140 0.000 1.861 12 C CB -0.052 27.605 27.740 -0.139 0.000 2.420 12 C HN 0.591 nan 8.230 nan 0.000 0.542 13 L N 3.927 125.201 121.223 0.085 0.000 2.342 13 L HA 0.488 4.123 4.340 -1.174 0.000 0.276 13 L C -0.109 176.829 176.870 0.113 0.000 0.997 13 L CA 0.324 55.253 54.840 0.148 0.000 0.838 13 L CB 1.126 43.329 42.059 0.240 0.000 1.224 13 L HN 0.734 nan 8.230 nan 0.000 0.416 14 Q N 3.709 123.572 119.800 0.103 0.000 2.316 14 Q HA 0.735 4.371 4.340 -1.174 0.000 0.264 14 Q C -1.469 174.577 176.000 0.076 0.000 0.987 14 Q CA -0.665 55.176 55.803 0.064 0.000 0.852 14 Q CB 1.764 30.516 28.738 0.023 0.000 1.287 14 Q HN 0.607 nan 8.270 nan 0.000 0.448 15 M N 2.051 121.683 119.600 0.053 0.000 2.197 15 M HA 0.384 4.159 4.480 -1.174 0.000 0.301 15 M C -1.205 175.126 176.300 0.052 0.000 0.987 15 M CA -0.238 55.110 55.300 0.080 0.000 0.921 15 M CB 2.456 35.104 32.600 0.081 0.000 1.569 15 M HN 0.394 nan 8.290 nan 0.000 0.431 16 S N 1.225 116.999 115.700 0.123 0.000 2.502 16 S HA 0.663 4.429 4.470 -1.174 0.000 0.304 16 S C -0.792 173.874 174.600 0.110 0.000 1.097 16 S CA -0.808 57.446 58.200 0.091 0.000 1.045 16 S CB 1.759 65.135 63.200 0.293 0.000 1.019 16 S HN 0.596 nan 8.310 nan 0.000 0.481 17 S N 2.522 118.184 115.700 -0.063 0.000 2.498 17 S HA 0.590 4.355 4.470 -1.174 0.000 0.317 17 S C -1.204 173.355 174.600 -0.068 0.000 1.090 17 S CA -0.523 57.724 58.200 0.078 0.000 1.089 17 S CB 0.208 63.522 63.200 0.188 0.000 0.997 17 S HN 0.548 nan 8.310 nan 0.000 0.470 18 F N 1.836 121.960 119.950 0.290 0.000 2.382 18 F HA 0.486 4.287 4.527 -1.209 0.000 0.361 18 F C 0.971 177.016 175.800 0.407 0.000 1.109 18 F CA -0.808 57.400 58.000 0.346 0.000 1.031 18 F CB 1.175 40.370 39.000 0.325 0.000 1.234 18 F HN 0.725 nan 8.300 nan 0.000 0.445 19 A N 2.933 126.058 122.820 0.509 0.000 1.975 19 A HA 0.143 3.759 4.320 -1.174 0.000 0.215 19 A C 0.602 178.193 177.584 0.010 0.000 1.170 19 A CA 1.214 53.395 52.037 0.241 0.000 0.656 19 A CB -0.303 18.668 19.000 -0.049 0.000 0.821 19 A HN 0.770 nan 8.150 nan 0.000 0.449 20 N N -3.447 115.186 118.700 -0.112 0.000 3.378 20 N HA 0.200 4.235 4.740 -1.174 0.000 0.294 20 N C -0.155 175.173 175.510 -0.303 0.000 1.544 20 N CA -0.674 51.979 53.050 -0.662 0.000 0.872 20 N CB 0.058 38.312 38.487 -0.387 0.000 1.670 20 N HN -0.082 nan 8.380 nan 0.000 0.551 21 R N -0.744 119.584 120.500 -0.288 0.000 2.241 21 R HA -0.017 3.618 4.340 -1.174 0.000 0.224 21 R C 0.374 176.704 176.300 0.049 0.000 1.101 21 R CA 1.763 57.845 56.100 -0.029 0.000 0.995 21 R CB -0.268 30.014 30.300 -0.030 0.000 0.870 21 R HN 0.735 nan 8.270 nan 0.000 0.463 22 S N -3.026 112.705 115.700 0.052 0.000 2.787 22 S HA 0.066 3.831 4.470 -1.174 0.000 0.255 22 S C -0.483 174.199 174.600 0.137 0.000 1.051 22 S CA -0.940 57.306 58.200 0.077 0.000 1.124 22 S CB 0.180 63.408 63.200 0.046 0.000 1.104 22 S HN 0.360 nan 8.310 nan 0.000 0.623 23 W N 1.720 123.004 121.300 -0.028 0.000 2.600 23 W HA 0.763 4.710 4.660 -1.189 0.000 0.325 23 W C -0.927 175.570 176.519 -0.037 0.000 1.034 23 W CA -0.197 57.126 57.345 -0.037 0.000 1.226 23 W CB 1.888 31.321 29.460 -0.046 0.000 1.379 23 W HN 0.096 nan 8.180 nan 0.000 0.466 24 S N 4.625 120.095 115.700 -0.384 0.000 2.535 24 S HA 0.608 4.373 4.470 -1.174 0.000 0.272 24 S C -1.349 172.793 174.600 -0.763 0.000 1.149 24 S CA -0.942 56.960 58.200 -0.496 0.000 0.888 24 S CB 1.034 64.000 63.200 -0.391 0.000 1.110 24 S HN 0.663 nan 8.310 nan 0.000 0.463 25 R N 0.856 120.942 120.500 -0.691 0.000 2.744 25 R HA 0.821 4.457 4.340 -1.174 0.000 0.279 25 R C -1.241 174.833 176.300 -0.378 0.000 0.977 25 R CA -0.686 55.094 56.100 -0.533 0.000 0.906 25 R CB 1.777 31.773 30.300 -0.507 0.000 1.197 25 R HN 0.499 nan 8.270 nan 0.000 0.463 26 T N 0.460 114.820 114.554 -0.324 0.000 2.916 26 T HA 0.433 4.078 4.350 -1.174 0.000 0.298 26 T C -1.488 173.057 174.700 -0.258 0.000 1.031 26 T CA -0.639 61.312 62.100 -0.248 0.000 0.993 26 T CB 1.516 70.262 68.868 -0.204 0.000 1.045 26 T HN 0.691 nan 8.240 nan 0.000 0.454 27 D N 2.673 122.979 120.400 -0.158 0.000 2.819 27 D HA 0.547 4.482 4.640 -1.174 0.000 0.232 27 D C -0.969 175.312 176.300 -0.032 0.000 1.160 27 D CA -0.528 53.404 54.000 -0.113 0.000 0.858 27 D CB 2.500 43.266 40.800 -0.058 0.000 1.610 27 D HN 0.562 nan 8.370 nan 0.000 0.481 28 S N 0.399 116.114 115.700 0.026 0.000 2.526 28 S HA 0.615 4.381 4.470 -1.174 0.000 0.293 28 S C -0.808 173.840 174.600 0.079 0.000 1.092 28 S CA -0.757 57.493 58.200 0.083 0.000 0.980 28 S CB 2.617 65.910 63.200 0.155 0.000 1.048 28 S HN 0.277 nan 8.310 nan 0.000 0.483 29 V N 2.589 122.532 119.914 0.048 0.000 2.709 29 V HA 0.766 4.181 4.120 -1.174 0.000 0.308 29 V C -0.974 175.065 176.094 -0.092 0.000 1.062 29 V CA -0.606 61.667 62.300 -0.046 0.000 0.901 29 V CB 2.006 33.811 31.823 -0.030 0.000 1.003 29 V HN 0.774 nan 8.190 nan 0.000 0.425 30 V N 6.532 126.329 119.914 -0.195 0.000 2.555 30 V HA 0.781 4.197 4.120 -1.174 0.000 0.302 30 V C -1.644 174.263 176.094 -0.312 0.000 1.038 30 V CA -0.403 61.803 62.300 -0.157 0.000 0.887 30 V CB 1.869 33.696 31.823 0.006 0.000 0.991 30 V HN 0.914 nan 8.190 nan 0.000 0.434 31 W N 5.209 126.501 121.300 -0.014 0.000 2.736 31 W HA 0.733 4.687 4.660 -1.177 0.000 0.335 31 W C -0.881 175.742 176.519 0.174 0.000 1.059 31 W CA -0.720 56.677 57.345 0.087 0.000 1.226 31 W CB 2.103 31.620 29.460 0.094 0.000 1.416 31 W HN 0.579 nan 8.180 nan 0.000 0.505 32 L N 3.541 125.103 121.223 0.565 0.000 2.349 32 L HA 0.801 4.437 4.340 -1.174 0.000 0.278 32 L C 0.673 177.868 176.870 0.541 0.000 0.996 32 L CA 0.544 55.727 54.840 0.572 0.000 0.825 32 L CB 0.717 43.097 42.059 0.534 0.000 1.243 32 L HN 0.779 nan 8.230 nan 0.000 0.412 33 G N 4.556 113.659 108.800 0.505 0.000 2.652 33 G HA2 -0.407 2.848 3.960 -1.174 0.000 0.318 33 G HA3 -0.407 2.848 3.960 -1.174 0.000 0.318 33 G C 0.229 175.368 174.900 0.399 0.000 1.295 33 G CA 0.761 46.120 45.100 0.432 0.000 0.999 33 G HN 1.034 nan 8.290 nan 0.000 0.548 34 D N 0.207 120.867 120.400 0.433 0.000 2.427 34 D HA 0.363 4.299 4.640 -1.174 0.000 0.224 34 D C 0.724 177.383 176.300 0.598 0.000 1.157 34 D CA -0.136 54.121 54.000 0.429 0.000 0.828 34 D CB -0.079 41.020 40.800 0.499 0.000 0.974 34 D HN 0.498 nan 8.370 nan 0.000 0.498 35 L N 0.786 122.388 121.223 0.633 0.000 2.287 35 L HA 0.334 3.969 4.340 -1.174 0.000 0.287 35 L C 0.303 177.401 176.870 0.379 0.000 1.022 35 L CA -0.837 54.301 54.840 0.498 0.000 0.814 35 L CB 1.904 44.207 42.059 0.407 0.000 1.217 35 L HN 0.047 nan 8.230 nan 0.000 0.420 36 Q N 1.340 121.129 119.800 -0.019 0.000 2.289 36 Q HA 0.045 3.680 4.340 -1.174 0.000 0.273 36 Q C 0.690 176.434 176.000 -0.426 0.000 1.029 36 Q CA 0.189 55.600 55.803 -0.652 0.000 0.896 36 Q CB 1.080 29.212 28.738 -1.011 0.000 1.182 36 Q HN 0.828 nan 8.270 nan 0.000 0.385 37 T N -0.022 114.294 114.554 -0.397 0.000 3.018 37 T HA 0.133 3.778 4.350 -1.174 0.000 0.246 37 T C -0.111 174.163 174.700 -0.710 0.000 1.026 37 T CA 0.218 61.974 62.100 -0.573 0.000 1.081 37 T CB 0.169 68.785 68.868 -0.420 0.000 0.970 37 T HN 0.673 nan 8.240 nan 0.000 0.475 38 H N -0.272 118.700 119.070 -0.164 0.000 2.985 38 H HA 0.830 4.681 4.556 -1.175 0.000 0.360 38 H C -0.811 174.445 175.328 -0.121 0.000 1.221 38 H CA -1.119 54.884 56.048 -0.076 0.000 1.121 38 H CB 1.512 31.306 29.762 0.054 0.000 1.854 38 H HN 0.115 nan 8.280 nan 0.000 0.551 39 R N 1.084 121.642 120.500 0.096 0.000 2.626 39 R HA 0.307 3.942 4.340 -1.174 0.000 0.274 39 R C -2.078 174.330 176.300 0.180 0.000 1.031 39 R CA -0.796 55.345 56.100 0.068 0.000 0.898 39 R CB 2.033 32.335 30.300 0.004 0.000 1.222 39 R HN 0.692 nan 8.270 nan 0.000 0.455 40 W N 4.210 125.486 121.300 -0.041 0.000 2.631 40 W HA 0.313 4.273 4.660 -1.167 0.000 0.321 40 W C -0.829 175.662 176.519 -0.047 0.000 1.004 40 W CA -0.701 56.617 57.345 -0.044 0.000 1.291 40 W CB 1.387 30.813 29.460 -0.056 0.000 1.300 40 W HN 0.558 nan 8.180 nan 0.000 0.422 41 S N 2.412 118.176 115.700 0.107 0.000 2.610 41 S HA 0.168 3.934 4.470 -1.174 0.000 0.273 41 S C 0.968 175.434 174.600 -0.223 0.000 1.274 41 S CA -0.217 57.946 58.200 -0.062 0.000 1.023 41 S CB 1.765 64.952 63.200 -0.022 0.000 0.962 41 S HN 0.546 nan 8.310 nan 0.000 0.523 42 N N 1.586 120.135 118.700 -0.252 0.000 2.137 42 N HA -0.212 3.823 4.740 -1.174 0.000 0.190 42 N C 1.173 176.544 175.510 -0.232 0.000 1.017 42 N CA 2.064 54.928 53.050 -0.311 0.000 0.859 42 N CB -0.275 38.037 38.487 -0.292 0.000 1.002 42 N HN 0.811 nan 8.380 nan 0.000 0.428 43 D N -1.432 118.880 120.400 -0.145 0.000 2.363 43 D HA -0.038 3.898 4.640 -1.174 0.000 0.220 43 D C 0.129 176.404 176.300 -0.041 0.000 0.994 43 D CA 0.238 54.183 54.000 -0.092 0.000 0.890 43 D CB -0.122 40.638 40.800 -0.066 0.000 0.906 43 D HN 0.086 nan 8.370 nan 0.000 0.530 44 S N -0.357 115.336 115.700 -0.011 0.000 2.462 44 S HA 0.506 4.271 4.470 -1.174 0.000 0.294 44 S C 0.885 175.605 174.600 0.200 0.000 1.144 44 S CA -0.332 57.924 58.200 0.093 0.000 1.088 44 S CB 1.660 64.956 63.200 0.160 0.000 1.009 44 S HN 0.155 nan 8.310 nan 0.000 0.484 45 A N 3.573 126.504 122.820 0.185 0.000 2.066 45 A HA 0.200 3.816 4.320 -1.174 0.000 0.218 45 A C 1.107 178.907 177.584 0.360 0.000 1.157 45 A CA 1.212 53.388 52.037 0.231 0.000 0.670 45 A CB -0.620 18.446 19.000 0.110 0.000 0.804 45 A HN 0.947 nan 8.150 nan 0.000 0.453 46 T N -2.415 112.304 114.554 0.274 0.000 2.893 46 T HA 0.665 4.311 4.350 -1.174 0.000 0.291 46 T C -0.295 174.284 174.700 -0.202 0.000 1.028 46 T CA -0.716 61.379 62.100 -0.009 0.000 0.995 46 T CB 1.238 70.081 68.868 -0.042 0.000 1.051 46 T HN 0.122 nan 8.240 nan 0.000 0.470 47 I N 2.493 122.656 120.570 -0.678 0.000 2.648 47 I HA 0.184 3.649 4.170 -1.174 0.000 0.284 47 I C 0.650 176.633 176.117 -0.224 0.000 1.153 47 I CA 0.061 61.029 61.300 -0.553 0.000 1.426 47 I CB 0.645 38.364 38.000 -0.468 0.000 1.381 47 I HN 0.654 nan 8.210 nan 0.000 0.571 48 S N 5.903 121.540 115.700 -0.106 0.000 2.489 48 S HA 0.522 4.287 4.470 -1.174 0.000 0.291 48 S C -0.446 174.126 174.600 -0.047 0.000 1.151 48 S CA -0.635 57.468 58.200 -0.161 0.000 1.082 48 S CB 0.690 63.844 63.200 -0.077 0.000 1.019 48 S HN 0.187 nan 8.310 nan 0.000 0.492 49 F N 2.106 122.003 119.950 -0.088 0.000 2.456 49 F HA 0.283 4.105 4.527 -1.174 0.000 0.358 49 F C 1.831 177.467 175.800 -0.275 0.000 1.095 49 F CA -1.282 56.579 58.000 -0.232 0.000 1.216 49 F CB 0.187 39.006 39.000 -0.303 0.000 1.125 49 F HN 0.609 nan 8.300 nan 0.000 0.549 50 T N -0.582 113.857 114.554 -0.191 0.000 3.248 50 T HA 0.369 4.015 4.350 -1.174 0.000 0.271 50 T C 0.014 174.486 174.700 -0.380 0.000 1.005 50 T CA -0.407 61.544 62.100 -0.247 0.000 0.902 50 T CB -0.333 68.382 68.868 -0.254 0.000 1.102 50 T HN 0.287 nan 8.240 nan 0.000 0.548 51 K N 0.944 121.049 120.400 -0.492 0.000 2.557 51 K HA 0.356 3.972 4.320 -1.174 0.000 0.261 51 K C -2.655 173.563 176.600 -0.637 0.000 0.932 51 K CA -1.928 53.913 56.287 -0.744 0.000 0.829 51 K CB 1.969 33.597 32.500 -1.452 0.000 1.358 51 K HN -0.294 nan 8.250 nan 0.000 0.430 52 P HA -0.174 nan 4.420 nan 0.000 0.217 52 P C 0.732 177.868 177.300 -0.273 0.000 1.158 52 P CA 1.644 64.601 63.100 -0.238 0.000 0.887 52 P CB 0.042 31.709 31.700 -0.056 0.000 0.792 53 W N -2.533 118.618 121.300 -0.247 0.000 3.388 53 W HA 0.382 4.338 4.660 -1.174 0.000 0.324 53 W C 0.696 176.960 176.519 -0.426 0.000 1.250 53 W CA -0.088 57.075 57.345 -0.304 0.000 1.809 53 W CB -1.458 27.864 29.460 -0.231 0.000 1.083 53 W HN -0.136 nan 8.180 nan 0.000 0.685 54 S N 1.286 116.545 115.700 -0.734 0.000 2.419 54 S HA -0.296 3.469 4.470 -1.174 0.000 0.235 54 S C 1.747 175.950 174.600 -0.663 0.000 1.019 54 S CA 1.735 59.450 58.200 -0.807 0.000 0.982 54 S CB -0.295 62.308 63.200 -0.994 0.000 0.789 54 S HN 0.436 nan 8.310 nan 0.000 0.490 55 Q N 0.725 119.911 119.800 -1.023 0.000 2.472 55 Q HA 0.163 3.799 4.340 -1.174 0.000 0.208 55 Q C 1.250 177.168 176.000 -0.138 0.000 0.958 55 Q CA 0.439 55.769 55.803 -0.787 0.000 0.932 55 Q CB -0.320 27.909 28.738 -0.849 0.000 1.007 55 Q HN 0.510 nan 8.270 nan 0.000 0.508 56 G N 1.426 110.107 108.800 -0.199 0.000 2.582 56 G HA2 -0.322 2.933 3.960 -1.174 0.000 0.288 56 G HA3 -0.322 2.933 3.960 -1.174 0.000 0.288 56 G C -0.078 174.763 174.900 -0.098 0.000 1.247 56 G CA 0.220 45.196 45.100 -0.207 0.000 0.972 56 G HN 0.323 nan 8.290 nan 0.000 0.557 57 K N 0.626 120.984 120.400 -0.070 0.000 2.577 57 K HA 0.335 3.950 4.320 -1.174 0.000 0.210 57 K C 0.685 177.315 176.600 0.050 0.000 1.048 57 K CA -0.027 56.246 56.287 -0.023 0.000 1.188 57 K CB -0.163 32.311 32.500 -0.043 0.000 0.910 57 K HN 0.374 nan 8.250 nan 0.000 0.483 58 L N 1.885 123.180 121.223 0.120 0.000 2.312 58 L HA 0.147 3.782 4.340 -1.174 0.000 0.281 58 L C 0.952 177.909 176.870 0.144 0.000 1.070 58 L CA -0.413 54.539 54.840 0.187 0.000 0.805 58 L CB 1.225 43.495 42.059 0.352 0.000 1.174 58 L HN 0.121 nan 8.230 nan 0.000 0.434 59 S N 1.341 117.120 115.700 0.131 0.000 2.576 59 S HA 0.028 3.793 4.470 -1.174 0.000 0.272 59 S C 0.898 175.597 174.600 0.164 0.000 1.352 59 S CA -0.603 57.664 58.200 0.112 0.000 1.021 59 S CB 0.701 63.953 63.200 0.085 0.000 0.887 59 S HN 0.596 nan 8.310 nan 0.000 0.542 60 N N 1.463 120.246 118.700 0.140 0.000 2.137 60 N HA -0.141 3.895 4.740 -1.174 0.000 0.190 60 N C 1.829 177.446 175.510 0.179 0.000 1.017 60 N CA 1.749 54.906 53.050 0.179 0.000 0.859 60 N CB -0.452 38.111 38.487 0.128 0.000 1.002 60 N HN 0.749 nan 8.380 nan 0.000 0.428 61 Q N -0.430 119.439 119.800 0.116 0.000 2.187 61 Q HA -0.015 3.621 4.340 -1.174 0.000 0.199 61 Q C 1.547 177.592 176.000 0.076 0.000 0.957 61 Q CA 0.655 56.504 55.803 0.077 0.000 0.857 61 Q CB 0.056 28.819 28.738 0.042 0.000 0.929 61 Q HN 0.295 nan 8.270 nan 0.000 0.453 62 Q N -0.082 119.785 119.800 0.111 0.000 2.119 62 Q HA -0.151 3.484 4.340 -1.174 0.000 0.201 62 Q C 1.481 177.563 176.000 0.137 0.000 0.972 62 Q CA 1.094 56.960 55.803 0.106 0.000 0.847 62 Q CB -0.426 28.372 28.738 0.100 0.000 0.903 62 Q HN 0.541 nan 8.270 nan 0.000 0.433 63 W N 1.563 122.884 121.300 0.035 0.000 2.407 63 W HA -0.142 3.814 4.660 -1.175 0.000 0.305 63 W C 1.409 177.943 176.519 0.025 0.000 1.196 63 W CA 1.223 58.593 57.345 0.042 0.000 1.311 63 W CB 0.199 29.736 29.460 0.128 0.000 1.135 63 W HN 0.265 nan 8.180 nan 0.000 0.514 64 E N 0.581 120.801 120.200 0.035 0.000 2.026 64 E HA -0.307 3.338 4.350 -1.174 0.000 0.206 64 E C 2.087 178.605 176.600 -0.138 0.000 1.028 64 E CA 2.167 58.533 56.400 -0.057 0.000 0.845 64 E CB -0.490 29.216 29.700 0.010 0.000 0.772 64 E HN 0.186 nan 8.360 nan 0.000 0.462 65 K N 0.245 120.585 120.400 -0.101 0.000 2.059 65 K HA -0.230 3.385 4.320 -1.174 0.000 0.212 65 K C 2.259 178.775 176.600 -0.140 0.000 1.050 65 K CA 1.408 57.631 56.287 -0.105 0.000 0.927 65 K CB -0.304 32.146 32.500 -0.084 0.000 0.714 65 K HN 0.058 nan 8.250 nan 0.000 0.447 66 L N 1.344 122.419 121.223 -0.246 0.000 2.109 66 L HA -0.139 3.496 4.340 -1.174 0.000 0.207 66 L C 2.495 179.160 176.870 -0.342 0.000 1.086 66 L CA 1.487 56.142 54.840 -0.309 0.000 0.760 66 L CB -0.343 41.479 42.059 -0.395 0.000 0.910 66 L HN 0.189 nan 8.230 nan 0.000 0.437 67 Q N -1.232 118.216 119.800 -0.586 0.000 2.061 67 Q HA -0.301 3.334 4.340 -1.174 0.000 0.204 67 Q C 2.293 178.169 176.000 -0.208 0.000 0.984 67 Q CA 1.907 57.373 55.803 -0.561 0.000 0.846 67 Q CB -0.361 27.983 28.738 -0.657 0.000 0.902 67 Q HN 0.690 nan 8.270 nan 0.000 0.421 68 H N 0.111 119.056 119.070 -0.209 0.000 2.352 68 H HA -0.127 3.725 4.556 -1.173 0.000 0.299 68 H C 2.041 177.327 175.328 -0.070 0.000 1.097 68 H CA 1.847 57.835 56.048 -0.100 0.000 1.311 68 H CB -0.105 29.602 29.762 -0.092 0.000 1.377 68 H HN 0.327 nan 8.280 nan 0.000 0.504 69 M N -0.511 119.054 119.600 -0.057 0.000 2.106 69 M HA -0.215 3.560 4.480 -1.174 0.000 0.259 69 M C 2.242 178.413 176.300 -0.215 0.000 1.068 69 M CA 1.693 56.882 55.300 -0.186 0.000 1.100 69 M CB -0.457 31.927 32.600 -0.361 0.000 1.351 69 M HN 0.152 nan 8.290 nan 0.000 0.404 70 F N 0.385 120.293 119.950 -0.070 0.000 2.234 70 F HA -0.134 3.687 4.527 -1.176 0.000 0.296 70 F C 2.591 178.597 175.800 0.343 0.000 1.089 70 F CA 1.189 59.253 58.000 0.106 0.000 1.343 70 F CB -0.618 38.309 39.000 -0.122 0.000 1.040 70 F HN 0.166 nan 8.300 nan 0.000 0.498 71 Q N -0.244 119.747 119.800 0.319 0.000 2.061 71 Q HA -0.173 3.463 4.340 -1.174 0.000 0.204 71 Q C 2.401 178.469 176.000 0.113 0.000 0.984 71 Q CA 1.818 57.807 55.803 0.310 0.000 0.846 71 Q CB -0.557 28.229 28.738 0.079 0.000 0.902 71 Q HN 0.246 nan 8.270 nan 0.000 0.421 72 V N 0.287 120.168 119.914 -0.054 0.000 2.295 72 V HA -0.288 3.127 4.120 -1.174 0.000 0.246 72 V C 1.990 178.120 176.094 0.061 0.000 1.049 72 V CA 2.058 64.323 62.300 -0.057 0.000 1.024 72 V CB -0.712 31.041 31.823 -0.117 0.000 0.648 72 V HN 0.426 nan 8.190 nan 0.000 0.447 73 Y N 1.460 121.773 120.300 0.022 0.000 2.128 73 Y HA -0.299 3.548 4.550 -1.171 0.000 0.284 73 Y C 2.732 178.720 175.900 0.147 0.000 1.154 73 Y CA 2.327 60.474 58.100 0.079 0.000 1.149 73 Y CB -0.492 38.001 38.460 0.055 0.000 0.976 73 Y HN 0.074 nan 8.280 nan 0.000 0.505 74 R N -0.035 120.361 120.500 -0.174 0.000 2.096 74 R HA -0.181 3.454 4.340 -1.174 0.000 0.240 74 R C 2.008 178.181 176.300 -0.211 0.000 1.139 74 R CA 2.360 58.264 56.100 -0.326 0.000 0.952 74 R CB -0.562 29.579 30.300 -0.265 0.000 0.854 74 R HN 0.404 nan 8.270 nan 0.000 0.436 75 V N -0.040 119.809 119.914 -0.108 0.000 2.358 75 V HA -0.192 3.223 4.120 -1.174 0.000 0.246 75 V C 2.213 178.280 176.094 -0.045 0.000 1.047 75 V CA 2.101 64.361 62.300 -0.067 0.000 1.035 75 V CB -0.371 31.428 31.823 -0.040 0.000 0.658 75 V HN 0.340 nan 8.190 nan 0.000 0.452 76 S N -0.353 115.323 115.700 -0.041 0.000 2.402 76 S HA -0.105 3.660 4.470 -1.174 0.000 0.229 76 S C 1.707 176.303 174.600 -0.007 0.000 1.021 76 S CA 1.462 59.659 58.200 -0.006 0.000 0.974 76 S CB -0.396 62.831 63.200 0.045 0.000 0.800 76 S HN 0.621 nan 8.310 nan 0.000 0.484 77 F N 2.663 122.475 119.950 -0.230 0.000 2.098 77 F HA -0.127 3.697 4.527 -1.172 0.000 0.294 77 F C 2.420 178.199 175.800 -0.034 0.000 1.107 77 F CA 1.530 59.418 58.000 -0.186 0.000 1.234 77 F CB -0.967 37.772 39.000 -0.434 0.000 1.002 77 F HN 0.061 nan 8.300 nan 0.000 0.472 78 T N 1.410 116.032 114.554 0.113 0.000 2.653 78 T HA -0.300 3.345 4.350 -1.174 0.000 0.268 78 T C 1.809 176.543 174.700 0.057 0.000 1.035 78 T CA 2.322 64.510 62.100 0.147 0.000 1.154 78 T CB -0.431 68.477 68.868 0.067 0.000 0.862 78 T HN 0.414 nan 8.240 nan 0.000 0.441 79 R N 1.520 122.013 120.500 -0.011 0.000 2.093 79 R HA 0.044 3.679 4.340 -1.174 0.000 0.224 79 R C 1.721 177.973 176.300 -0.081 0.000 1.101 79 R CA 1.576 57.661 56.100 -0.025 0.000 0.979 79 R CB -0.623 29.667 30.300 -0.017 0.000 0.877 79 R HN 0.192 nan 8.270 nan 0.000 0.441 80 D N 0.970 121.293 120.400 -0.128 0.000 2.117 80 D HA -0.065 3.871 4.640 -1.174 0.000 0.198 80 D C 1.856 178.007 176.300 -0.247 0.000 0.982 80 D CA 1.006 54.909 54.000 -0.162 0.000 0.828 80 D CB -0.051 40.658 40.800 -0.152 0.000 0.967 80 D HN 0.140 nan 8.370 nan 0.000 0.464 81 I N 0.973 121.302 120.570 -0.403 0.000 2.226 81 I HA -0.232 3.234 4.170 -1.174 0.000 0.245 81 I C 2.220 178.093 176.117 -0.406 0.000 1.100 81 I CA 1.222 62.208 61.300 -0.524 0.000 1.374 81 I CB -0.968 36.496 38.000 -0.894 0.000 1.057 81 I HN 0.151 nan 8.210 nan 0.000 0.413 82 Q N 0.340 119.973 119.800 -0.278 0.000 2.061 82 Q HA -0.228 3.407 4.340 -1.174 0.000 0.204 82 Q C 2.168 178.113 176.000 -0.091 0.000 0.984 82 Q CA 1.612 57.338 55.803 -0.127 0.000 0.846 82 Q CB -0.104 28.639 28.738 0.007 0.000 0.902 82 Q HN 0.549 nan 8.270 nan 0.000 0.421 83 E N 0.477 120.622 120.200 -0.092 0.000 2.017 83 E HA -0.183 3.463 4.350 -1.174 0.000 0.193 83 E C 2.039 178.592 176.600 -0.077 0.000 0.997 83 E CA 1.039 57.398 56.400 -0.069 0.000 0.804 83 E CB -0.119 29.542 29.700 -0.064 0.000 0.757 83 E HN 0.313 nan 8.360 nan 0.000 0.448 84 L N 0.630 121.789 121.223 -0.108 0.000 2.275 84 L HA -0.131 3.505 4.340 -1.174 0.000 0.215 84 L C 2.413 179.260 176.870 -0.038 0.000 1.119 84 L CA 0.257 55.051 54.840 -0.076 0.000 0.790 84 L CB -0.244 41.744 42.059 -0.119 0.000 0.919 84 L HN 0.027 nan 8.230 nan 0.000 0.443 85 V N 0.224 120.070 119.914 -0.114 0.000 2.594 85 V HA -0.264 3.152 4.120 -1.174 0.000 0.253 85 V C 2.402 178.388 176.094 -0.179 0.000 1.069 85 V CA 1.612 63.816 62.300 -0.159 0.000 1.082 85 V CB -0.455 31.233 31.823 -0.225 0.000 0.680 85 V HN 0.469 nan 8.190 nan 0.000 0.469 86 K N -0.183 120.156 120.400 -0.102 0.000 2.211 86 K HA -0.125 3.491 4.320 -1.174 0.000 0.204 86 K C 1.746 178.282 176.600 -0.106 0.000 1.047 86 K CA 1.365 57.601 56.287 -0.085 0.000 0.935 86 K CB -0.241 32.234 32.500 -0.042 0.000 0.728 86 K HN 0.458 nan 8.250 nan 0.000 0.452 87 M N 0.442 119.997 119.600 -0.076 0.000 2.628 87 M HA 0.083 3.858 4.480 -1.174 0.000 0.232 87 M C 0.721 176.949 176.300 -0.121 0.000 1.128 87 M CA 0.142 55.428 55.300 -0.024 0.000 1.040 87 M CB -0.212 32.440 32.600 0.087 0.000 1.608 87 M HN 0.190 nan 8.290 nan 0.000 0.507 88 M N 0.689 120.000 119.600 -0.481 0.000 2.245 88 M HA 0.061 3.837 4.480 -1.174 0.000 0.344 88 M C 0.546 176.389 176.300 -0.763 0.000 1.170 88 M CA 0.306 54.873 55.300 -1.222 0.000 1.135 88 M CB 0.827 32.742 32.600 -1.140 0.000 1.574 88 M HN 0.049 nan 8.290 nan 0.000 0.452 89 S N 4.422 119.567 115.700 -0.926 0.000 2.680 89 S HA 0.058 3.824 4.470 -1.174 0.000 0.249 89 S C -1.568 172.867 174.600 -0.274 0.000 1.358 89 S CA -0.753 57.220 58.200 -0.378 0.000 0.963 89 S CB -0.152 62.943 63.200 -0.175 0.000 0.984 89 S HN 0.691 nan 8.310 nan 0.000 0.584 90 P HA -0.233 nan 4.420 nan 0.000 0.236 90 P C -0.159 177.069 177.300 -0.120 0.000 0.763 90 P CA 2.035 65.075 63.100 -0.101 0.000 1.069 90 P CB -0.118 31.538 31.700 -0.073 0.000 0.743 91 K N 0.261 120.580 120.400 -0.135 0.000 2.435 91 K HA 0.230 3.845 4.320 -1.174 0.000 0.251 91 K C -0.390 176.104 176.600 -0.176 0.000 0.954 91 K CA -0.912 55.302 56.287 -0.123 0.000 0.820 91 K CB 1.275 33.737 32.500 -0.064 0.000 1.292 91 K HN 0.085 nan 8.250 nan 0.000 0.436 92 E N 2.470 122.573 120.200 -0.162 0.000 2.126 92 E HA -0.128 3.517 4.350 -1.174 0.000 0.261 92 E C -0.778 175.703 176.600 -0.199 0.000 1.180 92 E CA 0.092 56.369 56.400 -0.205 0.000 1.055 92 E CB -0.569 29.086 29.700 -0.075 0.000 1.088 92 E HN 0.514 nan 8.360 nan 0.000 0.444 93 D N 1.826 122.069 120.400 -0.262 0.000 2.424 93 D HA -0.046 3.889 4.640 -1.174 0.000 0.244 93 D C -0.263 175.867 176.300 -0.283 0.000 1.134 93 D CA 0.114 54.009 54.000 -0.174 0.000 0.881 93 D CB 0.505 41.228 40.800 -0.128 0.000 1.191 93 D HN 0.225 nan 8.370 nan 0.000 0.445 94 Y N 0.948 121.242 120.300 -0.010 0.000 2.803 94 Y HA 0.287 4.855 4.550 0.030 0.000 0.427 94 Y C -1.379 174.530 175.900 0.014 0.000 1.339 94 Y CA -1.703 56.404 58.100 0.013 0.000 1.702 94 Y CB -0.597 37.877 38.460 0.023 0.000 1.659 94 Y HN 0.351 nan 8.280 nan 0.000 0.721 95 P HA -0.204 nan 4.420 nan 0.000 0.252 95 P C -1.238 176.137 177.300 0.125 0.000 1.084 95 P CA 1.246 64.472 63.100 0.210 0.000 0.762 95 P CB -0.234 31.525 31.700 0.097 0.000 0.657 96 I N 3.012 123.713 120.570 0.218 0.000 2.404 96 I HA 0.269 3.734 4.170 -1.174 0.000 0.293 96 I C 0.610 176.868 176.117 0.235 0.000 0.992 96 I CA -0.526 60.841 61.300 0.111 0.000 1.149 96 I CB 1.852 39.908 38.000 0.094 0.000 1.315 96 I HN 0.153 nan 8.210 nan 0.000 0.446 97 E N 6.243 126.485 120.200 0.069 0.000 2.165 97 E HA 0.625 4.271 4.350 -1.174 0.000 0.266 97 E C -1.261 175.447 176.600 0.181 0.000 0.889 97 E CA -0.298 56.189 56.400 0.145 0.000 0.756 97 E CB 1.637 31.375 29.700 0.063 0.000 1.131 97 E HN 0.364 nan 8.360 nan 0.000 0.411 98 I N 2.965 123.739 120.570 0.340 0.000 2.509 98 I HA 0.376 3.842 4.170 -1.174 0.000 0.293 98 I C -0.508 175.812 176.117 0.338 0.000 1.020 98 I CA -0.689 60.860 61.300 0.415 0.000 1.088 98 I CB 1.963 40.332 38.000 0.615 0.000 1.267 98 I HN 0.315 nan 8.210 nan 0.000 0.430 99 Q N 5.592 125.577 119.800 0.309 0.000 2.305 99 Q HA 0.649 4.284 4.340 -1.174 0.000 0.271 99 Q C -1.741 174.422 176.000 0.272 0.000 1.046 99 Q CA -0.764 55.188 55.803 0.248 0.000 0.798 99 Q CB 3.180 32.045 28.738 0.212 0.000 1.286 99 Q HN 0.412 nan 8.270 nan 0.000 0.435 100 L N 1.071 122.430 121.223 0.226 0.000 2.362 100 L HA 0.546 4.182 4.340 -1.174 0.000 0.275 100 L C -0.536 176.464 176.870 0.217 0.000 0.998 100 L CA -0.255 54.731 54.840 0.244 0.000 0.820 100 L CB 2.286 44.467 42.059 0.203 0.000 1.270 100 L HN 0.420 nan 8.230 nan 0.000 0.415 101 S N 2.206 118.063 115.700 0.262 0.000 2.594 101 S HA 0.897 4.663 4.470 -1.174 0.000 0.322 101 S C -0.739 174.013 174.600 0.253 0.000 1.085 101 S CA -0.296 58.069 58.200 0.276 0.000 1.116 101 S CB 0.647 64.028 63.200 0.300 0.000 0.979 101 S HN 0.733 nan 8.310 nan 0.000 0.465 102 A N 3.337 126.192 122.820 0.059 0.000 2.413 102 A HA 1.050 4.665 4.320 -1.174 0.000 0.307 102 A C 0.395 177.631 177.584 -0.581 0.000 1.087 102 A CA -0.177 51.696 52.037 -0.274 0.000 0.750 102 A CB 1.392 20.330 19.000 -0.103 0.000 1.296 102 A HN 1.592 nan 8.150 nan 0.000 0.423 103 G N -1.146 107.040 108.800 -1.023 0.000 2.356 103 G HA2 0.520 3.775 3.960 -1.174 0.000 0.266 103 G HA3 0.520 3.775 3.960 -1.174 0.000 0.266 103 G C -0.737 173.798 174.900 -0.608 0.000 1.312 103 G CA 0.225 44.960 45.100 -0.607 0.000 0.922 103 G HN 2.251 nan 8.290 nan 0.000 0.480 104 c N -1.365 117.267 118.600 0.052 0.000 2.888 104 c HA 0.838 4.704 4.570 -1.174 0.000 0.308 104 c C -0.565 173.732 174.090 0.345 0.000 1.213 104 c CA -1.170 55.287 56.329 0.213 0.000 1.461 104 c CB 1.226 43.803 42.510 0.111 0.000 1.934 104 c HN 0.827 nan 8.230 nan 0.000 0.474 105 E N 2.359 122.679 120.200 0.200 0.000 2.014 105 E HA 0.322 3.967 4.350 -1.174 0.000 0.275 105 E C -0.405 175.883 176.600 -0.520 0.000 0.997 105 E CA -0.204 56.147 56.400 -0.082 0.000 0.804 105 E CB 0.784 30.384 29.700 -0.166 0.000 1.090 105 E HN 0.533 nan 8.360 nan 0.000 0.401 106 M N 3.624 123.059 119.600 -0.275 0.000 2.135 106 M HA 0.220 3.995 4.480 -1.174 0.000 0.345 106 M C -0.904 175.271 176.300 -0.208 0.000 1.340 106 M CA -0.187 54.982 55.300 -0.218 0.000 1.162 106 M CB -0.669 31.930 32.600 -0.002 0.000 1.570 106 M HN 0.377 nan 8.290 nan 0.000 0.454 107 Y N 2.484 122.846 120.300 0.103 0.000 2.453 107 Y HA 0.579 4.425 4.550 -1.174 0.000 0.326 107 Y C -1.045 174.894 175.900 0.064 0.000 1.186 107 Y CA -2.350 55.797 58.100 0.078 0.000 1.200 107 Y CB -0.701 37.797 38.460 0.063 0.000 1.247 107 Y HN 0.556 nan 8.280 nan 0.000 0.482 113 E N 0.562 120.843 120.200 0.135 0.000 2.272 113 E HA 0.723 4.369 4.350 -1.174 0.000 0.269 113 E C -1.037 175.702 176.600 0.231 0.000 0.877 113 E CA -0.598 55.944 56.400 0.238 0.000 0.755 113 E CB 2.346 32.279 29.700 0.390 0.000 1.192 113 E HN 0.604 nan 8.360 nan 0.000 0.422 114 S N 1.644 117.470 115.700 0.210 0.000 2.722 114 S HA 0.775 4.540 4.470 -1.174 0.000 0.292 114 S C -1.116 173.661 174.600 0.296 0.000 1.135 114 S CA -0.668 57.636 58.200 0.173 0.000 1.003 114 S CB 0.496 63.718 63.200 0.036 0.000 1.067 114 S HN 0.435 nan 8.310 nan 0.000 0.546 115 F N -0.249 119.744 119.950 0.070 0.000 2.654 115 F HA 0.788 4.610 4.527 -1.176 0.000 0.308 115 F C -1.527 174.253 175.800 -0.034 0.000 1.108 115 F CA -1.203 56.791 58.000 -0.011 0.000 0.957 115 F CB 1.179 40.058 39.000 -0.202 0.000 1.309 115 F HN 0.429 nan 8.300 nan 0.000 0.446 116 L N 3.774 125.061 121.223 0.106 0.000 2.666 116 L HA 0.442 4.077 4.340 -1.174 0.000 0.258 116 L C -1.858 175.292 176.870 0.468 0.000 0.991 116 L CA -0.269 54.679 54.840 0.179 0.000 0.916 116 L CB 0.725 42.876 42.059 0.152 0.000 1.199 116 L HN 0.815 nan 8.230 nan 0.000 0.439 117 H N 2.714 122.049 119.070 0.441 0.000 2.529 117 H HA 0.711 4.561 4.556 -1.175 0.000 0.348 117 H C -0.769 174.828 175.328 0.449 0.000 1.152 117 H CA -0.731 55.598 56.048 0.468 0.000 1.202 117 H CB 2.518 32.405 29.762 0.210 0.000 1.562 117 H HN 0.216 nan 8.280 nan 0.000 0.515 118 V N 1.235 121.544 119.914 0.658 0.000 2.531 118 V HA 0.660 4.075 4.120 -1.174 0.000 0.301 118 V C -0.026 176.340 176.094 0.455 0.000 1.034 118 V CA -0.934 61.657 62.300 0.486 0.000 0.865 118 V CB 1.558 33.627 31.823 0.411 0.000 0.995 118 V HN 0.964 nan 8.190 nan 0.000 0.424 119 A N 4.336 127.389 122.820 0.389 0.000 2.337 119 A HA 0.921 4.537 4.320 -1.174 0.000 0.329 119 A C -1.329 176.473 177.584 0.363 0.000 1.146 119 A CA -0.459 51.785 52.037 0.345 0.000 0.800 119 A CB 1.278 20.447 19.000 0.282 0.000 1.220 119 A HN 0.895 nan 8.150 nan 0.000 0.472 120 F N 1.740 121.788 119.950 0.163 0.000 2.507 120 F HA 0.463 4.278 4.527 -1.187 0.000 0.328 120 F C 0.302 176.188 175.800 0.143 0.000 1.136 120 F CA -0.255 57.838 58.000 0.155 0.000 0.930 120 F CB 1.584 40.660 39.000 0.126 0.000 1.166 120 F HN 0.674 nan 8.300 nan 0.000 0.436 121 Q N 4.239 123.780 119.800 -0.432 0.000 2.475 121 Q HA -0.195 3.441 4.340 -1.174 0.000 0.280 121 Q C 1.037 177.000 176.000 -0.061 0.000 1.234 121 Q CA 1.361 56.977 55.803 -0.313 0.000 0.873 121 Q CB -1.939 26.555 28.738 -0.408 0.000 1.256 121 Q HN 1.639 nan 8.270 nan 0.000 0.475 122 G N -0.768 108.044 108.800 0.020 0.000 2.162 122 G HA2 -0.358 2.897 3.960 -1.174 0.000 0.260 122 G HA3 -0.358 2.897 3.960 -1.174 0.000 0.260 122 G C 0.065 175.028 174.900 0.106 0.000 0.976 122 G CA 0.796 45.939 45.100 0.071 0.000 0.655 122 G HN 0.375 nan 8.290 nan 0.000 0.533 123 K N -0.631 119.852 120.400 0.138 0.000 2.371 123 K HA 0.590 4.205 4.320 -1.174 0.000 0.251 123 K C -0.532 176.208 176.600 0.234 0.000 0.934 123 K CA -1.264 55.122 56.287 0.166 0.000 0.798 123 K CB 1.104 33.684 32.500 0.134 0.000 1.204 123 K HN 0.141 nan 8.250 nan 0.000 0.427 124 Y N 4.868 125.217 120.300 0.081 0.000 2.480 124 Y HA 0.166 4.010 4.550 -1.176 0.000 0.341 124 Y C 0.334 176.265 175.900 0.052 0.000 1.031 124 Y CA -0.028 58.114 58.100 0.070 0.000 1.295 124 Y CB 0.452 38.921 38.460 0.016 0.000 1.162 124 Y HN 0.374 nan 8.280 nan 0.000 0.523 125 V N 3.635 123.478 119.914 -0.118 0.000 3.371 125 V HA 0.369 3.784 4.120 -1.174 0.000 0.246 125 V C -0.062 175.851 176.094 -0.301 0.000 1.303 125 V CA 0.210 62.376 62.300 -0.224 0.000 1.156 125 V CB 0.051 31.824 31.823 -0.082 0.000 0.929 125 V HN 0.362 nan 8.190 nan 0.000 0.459 126 V N 2.555 122.379 119.914 -0.149 0.000 2.789 126 V HA 0.689 4.105 4.120 -1.174 0.000 0.311 126 V C -0.496 175.763 176.094 0.274 0.000 1.073 126 V CA -0.668 61.654 62.300 0.037 0.000 0.921 126 V CB 2.089 33.993 31.823 0.136 0.000 1.009 126 V HN 0.804 nan 8.190 nan 0.000 0.426 127 R N 2.709 123.420 120.500 0.352 0.000 2.795 127 R HA 0.635 4.270 4.340 -1.174 0.000 0.275 127 R C -1.891 174.727 176.300 0.529 0.000 0.981 127 R CA -0.614 55.820 56.100 0.557 0.000 0.917 127 R CB 2.149 32.717 30.300 0.446 0.000 1.202 127 R HN 0.520 nan 8.270 nan 0.000 0.469 128 F N 2.711 122.807 119.950 0.242 0.000 2.394 128 F HA 0.467 4.289 4.527 -1.176 0.000 0.340 128 F C -0.992 174.912 175.800 0.172 0.000 1.105 128 F CA -0.316 57.577 58.000 -0.179 0.000 1.124 128 F CB 1.210 39.809 39.000 -0.667 0.000 1.145 128 F HN 0.562 nan 8.300 nan 0.000 0.505 129 W N 8.474 129.433 121.300 -0.568 0.000 2.728 129 W HA 0.415 4.370 4.660 -1.175 0.000 0.324 129 W C 0.116 176.405 176.519 -0.384 0.000 1.012 129 W CA -0.148 57.048 57.345 -0.248 0.000 1.279 129 W CB 1.420 30.819 29.460 -0.102 0.000 1.289 129 W HN 0.972 nan 8.180 nan 0.000 0.418 130 G N 2.994 111.436 108.800 -0.596 0.000 4.766 130 G HA2 -0.412 2.843 3.960 -1.174 0.000 0.314 130 G HA3 -0.412 2.843 3.960 -1.174 0.000 0.314 130 G C 0.651 175.351 174.900 -0.332 0.000 1.427 130 G CA 1.823 46.612 45.100 -0.518 0.000 1.024 130 G HN 1.117 nan 8.290 nan 0.000 0.754 131 T N -2.169 112.124 114.554 -0.435 0.000 3.144 131 T HA 0.635 4.281 4.350 -1.174 0.000 0.290 131 T C 0.345 174.808 174.700 -0.395 0.000 0.966 131 T CA 1.372 63.321 62.100 -0.251 0.000 0.907 131 T CB 0.181 68.984 68.868 -0.110 0.000 1.152 131 T HN 2.208 nan 8.240 nan 0.000 0.532 132 S N -0.688 114.457 115.700 -0.924 0.000 2.588 132 S HA 0.649 4.415 4.470 -1.174 0.000 0.269 132 S C -1.663 172.429 174.600 -0.846 0.000 1.157 132 S CA -1.317 56.484 58.200 -0.666 0.000 0.824 132 S CB 0.253 63.340 63.200 -0.187 0.000 1.126 132 S HN 0.383 nan 8.310 nan 0.000 0.464 133 W N 1.923 123.157 121.300 -0.110 0.000 2.218 133 W HA 0.517 4.477 4.660 -1.167 0.000 0.326 133 W C 0.647 177.162 176.519 -0.007 0.000 1.276 133 W CA 0.115 57.486 57.345 0.043 0.000 1.210 133 W CB 0.635 30.178 29.460 0.139 0.000 1.143 133 W HN 0.882 nan 8.180 nan 0.000 0.563 134 Q N 0.651 120.599 119.800 0.246 0.000 2.379 134 Q HA 0.576 4.211 4.340 -1.174 0.000 0.278 134 Q C -0.480 175.554 176.000 0.058 0.000 1.068 134 Q CA -1.094 54.777 55.803 0.113 0.000 0.816 134 Q CB 1.707 30.480 28.738 0.058 0.000 1.387 134 Q HN 0.415 nan 8.270 nan 0.000 0.413 135 T N -0.879 113.660 114.554 -0.025 0.000 2.904 135 T HA 0.490 4.136 4.350 -1.174 0.000 0.290 135 T C 0.247 174.853 174.700 -0.156 0.000 1.018 135 T CA -0.619 61.415 62.100 -0.110 0.000 1.075 135 T CB 1.064 69.840 68.868 -0.152 0.000 0.986 135 T HN 0.415 nan 8.240 nan 0.000 0.523 136 V N 3.509 123.274 119.914 -0.249 0.000 2.743 136 V HA 0.364 3.780 4.120 -1.174 0.000 0.301 136 V C -1.977 173.993 176.094 -0.206 0.000 1.057 136 V CA -2.020 60.097 62.300 -0.304 0.000 1.006 136 V CB 0.961 32.407 31.823 -0.627 0.000 1.024 136 V HN 0.862 nan 8.190 nan 0.000 0.473 137 P HA 0.219 nan 4.420 nan 0.000 0.264 137 P C 0.755 178.000 177.300 -0.092 0.000 1.193 137 P CA 1.146 64.182 63.100 -0.106 0.000 0.763 137 P CB 0.418 32.069 31.700 -0.082 0.000 0.810 138 G N 1.667 110.424 108.800 -0.072 0.000 2.162 138 G HA2 -0.180 3.075 3.960 -1.174 0.000 0.260 138 G HA3 -0.180 3.075 3.960 -1.174 0.000 0.260 138 G C 0.494 175.359 174.900 -0.058 0.000 0.976 138 G CA 0.021 45.091 45.100 -0.051 0.000 0.655 138 G HN 0.861 nan 8.290 nan 0.000 0.533 139 A N 0.283 123.042 122.820 -0.102 0.000 2.406 139 A HA 0.646 4.261 4.320 -1.174 0.000 0.243 139 A C -1.205 176.308 177.584 -0.117 0.000 1.082 139 A CA -0.497 51.467 52.037 -0.122 0.000 0.786 139 A CB 0.053 18.934 19.000 -0.198 0.000 1.029 139 A HN 0.226 nan 8.150 nan 0.000 0.495 140 P HA 0.070 nan 4.420 nan 0.000 0.264 140 P C 0.854 178.024 177.300 -0.216 0.000 1.193 140 P CA 0.501 63.554 63.100 -0.079 0.000 0.763 140 P CB 0.801 32.502 31.700 0.002 0.000 0.810 141 S N 3.090 118.753 115.700 -0.061 0.000 2.447 141 S HA -0.131 3.635 4.470 -1.174 0.000 0.233 141 S C 1.586 176.148 174.600 -0.064 0.000 1.006 141 S CA 0.168 58.327 58.200 -0.069 0.000 0.957 141 S CB -1.030 62.171 63.200 0.001 0.000 0.773 141 S HN 0.722 nan 8.310 nan 0.000 0.507 142 W N 1.350 122.609 121.300 -0.068 0.000 2.538 142 W HA 0.091 4.057 4.660 -1.157 0.000 0.254 142 W C 1.016 177.464 176.519 -0.118 0.000 1.249 142 W CA -0.083 57.211 57.345 -0.086 0.000 1.253 142 W CB -0.710 28.695 29.460 -0.091 0.000 1.130 142 W HN 0.308 nan 8.180 nan 0.000 0.618 143 L N 0.985 121.735 121.223 -0.790 0.000 2.341 143 L HA -0.098 3.538 4.340 -1.174 0.000 0.214 143 L C 2.359 178.987 176.870 -0.404 0.000 1.115 143 L CA 0.855 55.166 54.840 -0.883 0.000 0.820 143 L CB -0.536 40.959 42.059 -0.940 0.000 0.944 143 L HN -0.226 nan 8.230 nan 0.000 0.452 144 D N 0.264 120.514 120.400 -0.251 0.000 2.106 144 D HA -0.251 3.684 4.640 -1.174 0.000 0.191 144 D C 2.031 178.275 176.300 -0.093 0.000 0.997 144 D CA 1.389 55.307 54.000 -0.137 0.000 0.834 144 D CB -0.122 40.626 40.800 -0.086 0.000 0.956 144 D HN 0.168 nan 8.370 nan 0.000 0.448 145 L N 1.110 122.294 121.223 -0.065 0.000 2.017 145 L HA -0.062 3.573 4.340 -1.174 0.000 0.208 145 L C -1.002 175.838 176.870 -0.050 0.000 1.073 145 L CA 1.850 56.670 54.840 -0.033 0.000 0.745 145 L CB -1.437 40.622 42.059 0.001 0.000 0.894 145 L HN -0.049 nan 8.230 nan 0.000 0.432 146 P HA -0.186 nan 4.420 nan 0.000 0.216 146 P C 1.863 179.086 177.300 -0.128 0.000 1.153 146 P CA 2.106 65.142 63.100 -0.107 0.000 0.858 146 P CB -0.319 31.275 31.700 -0.175 0.000 0.789 147 I N -2.726 117.763 120.570 -0.136 0.000 2.676 147 I HA -0.056 3.410 4.170 -1.174 0.000 0.259 147 I C 2.060 178.176 176.117 -0.001 0.000 1.194 147 I CA 1.478 62.730 61.300 -0.080 0.000 1.473 147 I CB -0.775 37.194 38.000 -0.052 0.000 1.096 147 I HN -0.236 nan 8.210 nan 0.000 0.443 148 K N 1.476 121.869 120.400 -0.011 0.000 2.026 148 K HA -0.111 3.505 4.320 -1.174 0.000 0.208 148 K C 2.015 178.629 176.600 0.023 0.000 1.048 148 K CA 2.123 58.419 56.287 0.015 0.000 0.929 148 K CB -0.220 32.282 32.500 0.003 0.000 0.713 148 K HN 0.365 nan 8.250 nan 0.000 0.439 149 V N 1.825 121.739 119.914 -0.001 0.000 2.332 149 V HA -0.268 3.148 4.120 -1.174 0.000 0.248 149 V C 2.446 178.551 176.094 0.018 0.000 1.055 149 V CA 1.423 63.724 62.300 0.002 0.000 1.038 149 V CB -0.465 31.345 31.823 -0.021 0.000 0.651 149 V HN 0.301 nan 8.190 nan 0.000 0.450 150 L N 0.506 121.729 121.223 0.000 0.000 2.093 150 L HA -0.053 3.583 4.340 -1.174 0.000 0.208 150 L C 2.038 179.019 176.870 0.185 0.000 1.085 150 L CA 1.724 56.575 54.840 0.019 0.000 0.755 150 L CB -1.123 40.834 42.059 -0.170 0.000 0.904 150 L HN 0.331 nan 8.230 nan 0.000 0.435 151 N N -0.602 118.220 118.700 0.203 0.000 2.550 151 N HA 0.007 4.042 4.740 -1.174 0.000 0.186 151 N C 1.583 177.182 175.510 0.149 0.000 1.110 151 N CA 0.890 54.081 53.050 0.235 0.000 0.912 151 N CB 0.024 38.621 38.487 0.182 0.000 0.968 151 N HN 0.375 nan 8.380 nan 0.000 0.448 152 A N -0.332 122.554 122.820 0.110 0.000 2.169 152 A HA -0.030 3.585 4.320 -1.174 0.000 0.212 152 A C 0.756 178.393 177.584 0.088 0.000 1.153 152 A CA 0.203 52.288 52.037 0.080 0.000 0.756 152 A CB 0.071 19.103 19.000 0.055 0.000 0.813 152 A HN 0.022 nan 8.150 nan 0.000 0.471 153 D N 0.218 120.690 120.400 0.119 0.000 2.422 153 D HA 0.116 4.051 4.640 -1.174 0.000 0.227 153 D C 0.921 177.301 176.300 0.134 0.000 1.190 153 D CA -0.044 54.027 54.000 0.118 0.000 0.905 153 D CB 0.584 41.463 40.800 0.131 0.000 1.034 153 D HN 0.463 nan 8.370 nan 0.000 0.507 154 Q N 2.339 122.197 119.800 0.096 0.000 2.230 154 Q HA -0.058 3.577 4.340 -1.174 0.000 0.202 154 Q C 1.601 177.646 176.000 0.076 0.000 0.963 154 Q CA 1.250 57.104 55.803 0.084 0.000 0.866 154 Q CB 0.158 28.931 28.738 0.058 0.000 0.931 154 Q HN 0.618 nan 8.270 nan 0.000 0.452 155 G N -0.483 108.358 108.800 0.068 0.000 2.394 155 G HA2 -0.196 3.059 3.960 -1.174 0.000 0.214 155 G HA3 -0.196 3.059 3.960 -1.174 0.000 0.214 155 G C 1.359 176.292 174.900 0.055 0.000 1.176 155 G CA 1.105 46.235 45.100 0.050 0.000 0.786 155 G HN 0.303 nan 8.290 nan 0.000 0.533 156 T N 0.630 115.238 114.554 0.091 0.000 2.746 156 T HA -0.142 3.503 4.350 -1.174 0.000 0.267 156 T C 2.690 177.447 174.700 0.094 0.000 1.039 156 T CA 1.744 63.910 62.100 0.110 0.000 1.142 156 T CB -0.288 68.697 68.868 0.194 0.000 0.866 156 T HN 0.350 nan 8.240 nan 0.000 0.444 157 S N 0.862 116.652 115.700 0.149 0.000 2.368 157 S HA -0.055 3.710 4.470 -1.174 0.000 0.225 157 S C 2.344 176.985 174.600 0.069 0.000 1.030 157 S CA 1.360 59.660 58.200 0.168 0.000 0.999 157 S CB -0.430 62.904 63.200 0.224 0.000 0.844 157 S HN 0.507 nan 8.310 nan 0.000 0.459 158 A N 0.349 123.194 122.820 0.043 0.000 1.930 158 A HA 0.002 3.617 4.320 -1.174 0.000 0.217 158 A C 2.357 179.914 177.584 -0.045 0.000 1.175 158 A CA 2.020 54.061 52.037 0.007 0.000 0.627 158 A CB -1.374 17.633 19.000 0.010 0.000 0.815 158 A HN 0.587 nan 8.150 nan 0.000 0.443 159 T N -0.512 114.006 114.554 -0.060 0.000 2.857 159 T HA -0.068 3.578 4.350 -1.174 0.000 0.266 159 T C 1.826 176.418 174.700 -0.180 0.000 1.048 159 T CA 1.451 63.488 62.100 -0.104 0.000 1.139 159 T CB -0.229 68.585 68.868 -0.089 0.000 0.874 159 T HN 0.147 nan 8.240 nan 0.000 0.455 160 V N 1.497 121.259 119.914 -0.254 0.000 2.453 160 V HA -0.154 3.261 4.120 -1.174 0.000 0.247 160 V C 2.547 178.381 176.094 -0.433 0.000 1.048 160 V CA 1.483 63.502 62.300 -0.469 0.000 1.049 160 V CB -0.598 30.691 31.823 -0.890 0.000 0.672 160 V HN 0.499 nan 8.190 nan 0.000 0.457 161 Q N -0.777 118.865 119.800 -0.263 0.000 2.124 161 Q HA -0.210 3.425 4.340 -1.174 0.000 0.202 161 Q C 2.274 178.220 176.000 -0.091 0.000 0.977 161 Q CA 1.881 57.625 55.803 -0.098 0.000 0.850 161 Q CB -0.226 28.518 28.738 0.011 0.000 0.901 161 Q HN 0.597 nan 8.270 nan 0.000 0.429 162 M N 0.382 119.923 119.600 -0.098 0.000 2.175 162 M HA -0.154 3.621 4.480 -1.174 0.000 0.264 162 M C 1.780 178.026 176.300 -0.090 0.000 1.063 162 M CA 1.370 56.623 55.300 -0.079 0.000 1.119 162 M CB 0.089 32.642 32.600 -0.078 0.000 1.377 162 M HN 0.237 nan 8.290 nan 0.000 0.415 163 L N -0.004 121.139 121.223 -0.133 0.000 2.056 163 L HA -0.217 3.418 4.340 -1.174 0.000 0.207 163 L C 2.296 179.116 176.870 -0.083 0.000 1.078 163 L CA 0.657 55.425 54.840 -0.120 0.000 0.749 163 L CB -0.626 41.326 42.059 -0.179 0.000 0.901 163 L HN 0.302 nan 8.230 nan 0.000 0.433 164 L N -0.133 121.022 121.223 -0.114 0.000 2.007 164 L HA -0.131 3.505 4.340 -1.174 0.000 0.205 164 L C 2.247 179.097 176.870 -0.033 0.000 1.073 164 L CA 1.674 56.466 54.840 -0.079 0.000 0.744 164 L CB -1.110 40.893 42.059 -0.093 0.000 0.898 164 L HN 0.223 nan 8.230 nan 0.000 0.435 165 N N -0.636 118.045 118.700 -0.032 0.000 2.244 165 N HA -0.118 3.918 4.740 -1.174 0.000 0.183 165 N C 1.032 176.538 175.510 -0.008 0.000 1.016 165 N CA 1.263 54.305 53.050 -0.013 0.000 0.866 165 N CB -0.046 38.431 38.487 -0.017 0.000 0.980 165 N HN 0.363 nan 8.380 nan 0.000 0.430 166 D N -1.883 118.508 120.400 -0.016 0.000 2.932 166 D HA 0.117 4.052 4.640 -1.174 0.000 0.294 166 D C 1.648 177.950 176.300 0.003 0.000 1.119 166 D CA 0.776 54.772 54.000 -0.007 0.000 0.980 166 D CB -0.508 40.283 40.800 -0.015 0.000 1.361 166 D HN -0.011 nan 8.370 nan 0.000 0.466 167 T N 0.699 115.250 114.554 -0.005 0.000 2.674 167 T HA -0.166 3.479 4.350 -1.174 0.000 0.265 167 T C 2.124 176.861 174.700 0.061 0.000 1.039 167 T CA 1.330 63.438 62.100 0.013 0.000 1.150 167 T CB -0.724 68.129 68.868 -0.026 0.000 0.864 167 T HN 0.224 nan 8.240 nan 0.000 0.427 168 c N 2.489 121.122 118.600 0.055 0.000 2.386 168 c HA -0.060 3.806 4.570 -1.174 0.000 0.279 168 c C -0.309 173.803 174.090 0.037 0.000 1.208 168 c CA 1.084 57.465 56.329 0.088 0.000 1.747 168 c CB -1.379 41.186 42.510 0.090 0.000 2.046 168 c HN 0.386 nan 8.230 nan 0.000 0.453 169 P HA -0.108 nan 4.420 nan 0.000 0.216 169 P C 1.792 179.082 177.300 -0.016 0.000 1.153 169 P CA 1.382 64.479 63.100 -0.005 0.000 0.858 169 P CB -0.325 31.380 31.700 0.008 0.000 0.789 170 L N -2.004 119.230 121.223 0.019 0.000 2.017 170 L HA -0.152 3.483 4.340 -1.174 0.000 0.208 170 L C 2.317 179.211 176.870 0.040 0.000 1.073 170 L CA 1.693 56.549 54.840 0.027 0.000 0.745 170 L CB -0.977 41.111 42.059 0.049 0.000 0.894 170 L HN -0.159 nan 8.230 nan 0.000 0.432 171 F N -0.447 119.452 119.950 -0.085 0.000 2.051 171 F HA -0.186 3.637 4.527 -1.174 0.000 0.296 171 F C 2.207 177.896 175.800 -0.185 0.000 1.122 171 F CA 2.033 59.975 58.000 -0.097 0.000 1.201 171 F CB -0.797 38.163 39.000 -0.067 0.000 0.978 171 F HN -0.106 nan 8.300 nan 0.000 0.472 172 V N 0.873 120.542 119.914 -0.408 0.000 2.317 172 V HA -0.376 3.039 4.120 -1.174 0.000 0.251 172 V C 2.553 178.420 176.094 -0.377 0.000 1.065 172 V CA 2.379 64.347 62.300 -0.552 0.000 1.049 172 V CB -0.909 30.660 31.823 -0.424 0.000 0.651 172 V HN 0.258 nan 8.190 nan 0.000 0.450 173 R N 0.922 121.278 120.500 -0.240 0.000 2.105 173 R HA -0.104 3.531 4.340 -1.174 0.000 0.239 173 R C 2.254 178.424 176.300 -0.218 0.000 1.135 173 R CA 1.737 57.727 56.100 -0.182 0.000 0.967 173 R CB -1.254 28.984 30.300 -0.104 0.000 0.861 173 R HN 0.527 nan 8.270 nan 0.000 0.442 174 G N -0.313 108.339 108.800 -0.247 0.000 2.422 174 G HA2 -0.167 3.089 3.960 -1.174 0.000 0.218 174 G HA3 -0.167 3.089 3.960 -1.174 0.000 0.218 174 G C 1.427 176.127 174.900 -0.334 0.000 1.140 174 G CA 0.455 45.408 45.100 -0.245 0.000 0.775 174 G HN 0.282 nan 8.290 nan 0.000 0.545 175 L N -0.147 120.785 121.223 -0.484 0.000 2.027 175 L HA 0.016 3.651 4.340 -1.174 0.000 0.206 175 L C 2.911 179.541 176.870 -0.401 0.000 1.074 175 L CA 0.692 55.295 54.840 -0.395 0.000 0.745 175 L CB -0.332 41.480 42.059 -0.412 0.000 0.898 175 L HN 0.202 nan 8.230 nan 0.000 0.433 176 L N -0.497 120.487 121.223 -0.398 0.000 2.079 176 L HA -0.240 3.395 4.340 -1.174 0.000 0.210 176 L C 2.489 179.123 176.870 -0.393 0.000 1.081 176 L CA 1.382 55.961 54.840 -0.435 0.000 0.752 176 L CB -0.461 41.383 42.059 -0.357 0.000 0.896 176 L HN 0.329 nan 8.230 nan 0.000 0.433 177 E N -0.023 119.994 120.200 -0.304 0.000 2.072 177 E HA -0.154 3.492 4.350 -1.174 0.000 0.190 177 E C 2.310 178.738 176.600 -0.287 0.000 0.982 177 E CA 1.059 57.312 56.400 -0.245 0.000 0.803 177 E CB -0.158 29.438 29.700 -0.174 0.000 0.755 177 E HN 0.492 nan 8.360 nan 0.000 0.453 178 A N 1.147 123.779 122.820 -0.314 0.000 1.929 178 A HA 0.010 3.625 4.320 -1.174 0.000 0.216 178 A C 2.095 179.342 177.584 -0.561 0.000 1.176 178 A CA 1.305 53.168 52.037 -0.289 0.000 0.628 178 A CB -0.307 18.611 19.000 -0.136 0.000 0.816 178 A HN 0.273 nan 8.150 nan 0.000 0.444 179 G N -0.850 107.298 108.800 -1.086 0.000 3.959 179 G HA2 0.232 3.487 3.960 -1.174 0.000 0.298 179 G HA3 0.232 3.487 3.960 -1.174 0.000 0.298 179 G C 0.889 175.184 174.900 -1.009 0.000 1.211 179 G CA 0.225 44.166 45.100 -1.930 0.000 1.001 179 G HN 0.426 nan 8.290 nan 0.000 0.561 180 K N 0.900 120.951 120.400 -0.581 0.000 2.057 180 K HA -0.127 3.488 4.320 -1.174 0.000 0.207 180 K C 2.627 179.092 176.600 -0.224 0.000 1.049 180 K CA 1.677 57.758 56.287 -0.343 0.000 0.931 180 K CB 0.020 32.374 32.500 -0.242 0.000 0.714 180 K HN 0.433 nan 8.250 nan 0.000 0.440 181 S N -0.131 115.441 115.700 -0.212 0.000 2.453 181 S HA -0.097 3.668 4.470 -1.174 0.000 0.231 181 S C 1.304 175.874 174.600 -0.049 0.000 1.005 181 S CA 1.312 59.453 58.200 -0.098 0.000 0.949 181 S CB 0.010 63.167 63.200 -0.072 0.000 0.774 181 S HN 0.257 nan 8.310 nan 0.000 0.510 182 D N 1.229 121.565 120.400 -0.108 0.000 2.216 182 D HA 0.241 4.177 4.640 -1.174 0.000 0.208 182 D C 1.710 178.072 176.300 0.103 0.000 0.960 182 D CA 0.538 54.559 54.000 0.036 0.000 0.861 182 D CB -0.125 40.805 40.800 0.217 0.000 0.985 182 D HN 0.336 nan 8.370 nan 0.000 0.493 183 L N 0.398 121.624 121.223 0.006 0.000 2.313 183 L HA 0.068 3.703 4.340 -1.174 0.000 0.214 183 L C 1.697 178.721 176.870 0.256 0.000 1.119 183 L CA 0.826 55.773 54.840 0.178 0.000 0.809 183 L CB -0.033 42.006 42.059 -0.033 0.000 0.933 183 L HN -0.016 nan 8.230 nan 0.000 0.449 184 E N 0.553 120.833 120.200 0.134 0.000 2.474 184 E HA -0.026 3.620 4.350 -1.174 0.000 0.194 184 E C 0.280 176.987 176.600 0.178 0.000 1.041 184 E CA -0.183 56.296 56.400 0.132 0.000 0.874 184 E CB 0.268 30.015 29.700 0.078 0.000 0.914 184 E HN 0.472 nan 8.360 nan 0.000 0.498 185 K N 1.422 121.959 120.400 0.229 0.000 2.518 185 K HA 0.013 3.628 4.320 -1.174 0.000 0.276 185 K C 0.095 176.900 176.600 0.342 0.000 0.974 185 K CA 0.401 56.827 56.287 0.233 0.000 0.986 185 K CB 0.495 33.096 32.500 0.168 0.000 0.901 185 K HN -0.235 nan 8.250 nan 0.000 0.497 186 Q N 2.052 122.010 119.800 0.264 0.000 2.310 186 Q HA 0.254 3.889 4.340 -1.174 0.000 0.270 186 Q C -1.382 174.788 176.000 0.283 0.000 1.025 186 Q CA -0.552 55.425 55.803 0.290 0.000 0.772 186 Q CB 2.211 31.066 28.738 0.195 0.000 1.253 186 Q HN 0.699 nan 8.270 nan 0.000 0.450 187 E N 1.417 121.833 120.200 0.360 0.000 2.222 187 E HA 0.339 3.984 4.350 -1.174 0.000 0.267 187 E C -1.216 175.527 176.600 0.238 0.000 0.884 187 E CA -0.499 56.062 56.400 0.268 0.000 0.764 187 E CB 1.457 31.313 29.700 0.260 0.000 1.169 187 E HN 0.145 nan 8.360 nan 0.000 0.413 188 K N 4.511 125.018 120.400 0.179 0.000 2.201 188 K HA 0.363 3.978 4.320 -1.174 0.000 0.278 188 K C -2.233 174.454 176.600 0.146 0.000 1.027 188 K CA -1.871 54.505 56.287 0.148 0.000 0.909 188 K CB 0.928 33.507 32.500 0.131 0.000 1.062 188 K HN 0.351 nan 8.250 nan 0.000 0.465 189 P HA 0.086 nan 4.420 nan 0.000 0.275 189 P C -0.653 176.742 177.300 0.157 0.000 1.228 189 P CA -0.372 62.838 63.100 0.183 0.000 0.786 189 P CB 0.922 32.624 31.700 0.003 0.000 0.927 190 V N 1.829 121.875 119.914 0.220 0.000 2.540 190 V HA 0.659 4.075 4.120 -1.174 0.000 0.302 190 V C 0.263 176.534 176.094 0.295 0.000 1.035 190 V CA -0.644 61.795 62.300 0.231 0.000 0.873 190 V CB 1.542 33.511 31.823 0.243 0.000 0.992 190 V HN 0.824 nan 8.190 nan 0.000 0.428 191 A N 4.401 127.364 122.820 0.238 0.000 2.354 191 A HA 1.048 4.663 4.320 -1.174 0.000 0.321 191 A C -1.345 176.456 177.584 0.361 0.000 1.125 191 A CA -0.613 51.519 52.037 0.158 0.000 0.799 191 A CB 1.545 20.528 19.000 -0.028 0.000 1.293 191 A HN 1.319 nan 8.150 nan 0.000 0.452 192 W N 0.199 121.556 121.300 0.095 0.000 3.137 192 W HA 0.685 4.640 4.660 -1.175 0.000 0.324 192 W C -2.331 174.338 176.519 0.251 0.000 1.253 192 W CA -0.910 56.515 57.345 0.133 0.000 1.183 192 W CB 0.711 30.229 29.460 0.097 0.000 1.424 192 W HN 0.558 nan 8.180 nan 0.000 0.566 193 L N 3.486 124.975 121.223 0.444 0.000 2.330 193 L HA 0.859 4.494 4.340 -1.174 0.000 0.271 193 L C 0.240 177.498 176.870 0.648 0.000 1.013 193 L CA -0.928 54.215 54.840 0.505 0.000 0.816 193 L CB 1.865 44.306 42.059 0.637 0.000 1.287 193 L HN 0.778 nan 8.230 nan 0.000 0.435 194 S N 0.104 116.185 115.700 0.636 0.000 2.672 194 S HA 0.825 4.591 4.470 -1.174 0.000 0.271 194 S C -0.930 173.861 174.600 0.319 0.000 1.171 194 S CA -0.666 57.891 58.200 0.595 0.000 0.817 194 S CB 1.957 65.485 63.200 0.546 0.000 1.150 194 S HN 0.705 nan 8.310 nan 0.000 0.478 195 S N -0.788 115.079 115.700 0.279 0.000 2.579 195 S HA 0.849 4.614 4.470 -1.174 0.000 0.272 195 S C -0.919 173.734 174.600 0.088 0.000 1.141 195 S CA -0.394 57.819 58.200 0.021 0.000 0.843 195 S CB 1.017 64.145 63.200 -0.120 0.000 1.122 195 S HN 2.133 nan 8.310 nan 0.000 0.468 196 V N -1.408 118.512 119.914 0.010 0.000 2.709 196 V HA 0.811 4.226 4.120 -1.174 0.000 0.308 196 V C -2.775 173.324 176.094 0.008 0.000 1.062 196 V CA -2.396 59.923 62.300 0.033 0.000 0.901 196 V CB 1.228 33.071 31.823 0.034 0.000 1.003 196 V HN 0.866 nan 8.190 nan 0.000 0.425 203 H N 0.620 119.670 119.070 -0.034 0.000 2.482 203 H HA 0.785 4.637 4.556 -1.174 0.000 0.344 203 H C 0.686 175.974 175.328 -0.066 0.000 1.151 203 H CA 0.062 56.077 56.048 -0.055 0.000 1.300 203 H CB 1.249 30.976 29.762 -0.057 0.000 1.494 203 H HN 0.317 nan 8.280 nan 0.000 0.542 204 R N 0.919 121.419 120.500 -0.001 0.000 2.867 204 R HA 0.352 3.987 4.340 -1.174 0.000 0.268 204 R C -0.996 175.221 176.300 -0.138 0.000 1.014 204 R CA -1.083 54.976 56.100 -0.068 0.000 0.946 204 R CB 2.081 32.319 30.300 -0.103 0.000 1.208 204 R HN 0.540 nan 8.270 nan 0.000 0.477 205 Q N 1.875 121.582 119.800 -0.156 0.000 2.333 205 Q HA 0.294 3.930 4.340 -1.174 0.000 0.265 205 Q C -1.343 174.463 176.000 -0.325 0.000 0.989 205 Q CA -0.885 54.788 55.803 -0.216 0.000 0.842 205 Q CB 1.315 29.975 28.738 -0.130 0.000 1.262 205 Q HN 0.251 nan 8.270 nan 0.000 0.451 206 L N 4.034 124.935 121.223 -0.536 0.000 2.305 206 L HA 0.371 4.006 4.340 -1.174 0.000 0.281 206 L C -0.684 175.979 176.870 -0.346 0.000 1.085 206 L CA -0.119 54.291 54.840 -0.716 0.000 0.813 206 L CB 1.631 42.852 42.059 -1.396 0.000 1.157 206 L HN 0.403 nan 8.230 nan 0.000 0.436 207 V N 2.544 122.408 119.914 -0.082 0.000 2.444 207 V HA 0.321 3.736 4.120 -1.174 0.000 0.294 207 V C -0.357 175.756 176.094 0.032 0.000 1.022 207 V CA -0.739 61.540 62.300 -0.036 0.000 0.850 207 V CB 1.721 33.417 31.823 -0.211 0.000 0.992 207 V HN 0.862 nan 8.190 nan 0.000 0.426 208 c N 6.749 125.331 118.600 -0.030 0.000 2.239 208 c HA 0.525 4.390 4.570 -1.174 0.000 0.325 208 c C 0.246 174.028 174.090 -0.512 0.000 1.231 208 c CA -0.392 55.786 56.329 -0.251 0.000 1.652 208 c CB -0.998 41.217 42.510 -0.492 0.000 2.284 208 c HN 0.916 nan 8.230 nan 0.000 0.499 209 H N 4.083 122.779 119.070 -0.623 0.000 2.502 209 H HA 0.527 4.378 4.556 -1.175 0.000 0.327 209 H C -0.588 174.189 175.328 -0.919 0.000 1.099 209 H CA -0.313 55.139 56.048 -0.993 0.000 1.323 209 H CB 1.573 30.270 29.762 -1.775 0.000 1.450 209 H HN 0.475 nan 8.280 nan 0.000 0.502 210 V N 2.490 122.016 119.914 -0.647 0.000 2.488 210 V HA 0.219 3.634 4.120 -1.174 0.000 0.293 210 V C -0.166 175.936 176.094 0.013 0.000 1.027 210 V CA -0.557 61.586 62.300 -0.262 0.000 0.862 210 V CB 1.551 33.220 31.823 -0.258 0.000 1.008 210 V HN 0.797 nan 8.190 nan 0.000 0.428 211 S N 3.035 118.887 115.700 0.252 0.000 2.569 211 S HA 0.783 4.548 4.470 -1.174 0.000 0.280 211 S C 0.577 175.402 174.600 0.376 0.000 1.111 211 S CA 0.634 59.070 58.200 0.393 0.000 0.887 211 S CB 1.907 65.449 63.200 0.569 0.000 1.095 211 S HN 2.242 nan 8.310 nan 0.000 0.476 212 G N 1.869 110.795 108.800 0.210 0.000 2.141 212 G HA2 -0.169 3.086 3.960 -1.174 0.000 0.231 212 G HA3 -0.169 3.086 3.960 -1.174 0.000 0.231 212 G C -0.158 174.829 174.900 0.145 0.000 0.984 212 G CA 0.285 45.470 45.100 0.140 0.000 0.660 212 G HN 1.397 nan 8.290 nan 0.000 0.525 213 F N -0.642 119.390 119.950 0.138 0.000 2.371 213 F HA 0.862 4.684 4.527 -1.174 0.000 0.329 213 F C -0.158 175.814 175.800 0.287 0.000 1.107 213 F CA -2.248 55.773 58.000 0.034 0.000 1.137 213 F CB 0.944 39.769 39.000 -0.291 0.000 1.214 213 F HN 0.203 nan 8.300 nan 0.000 0.536 214 Y N 2.105 122.596 120.300 0.319 0.000 2.474 214 Y HA 0.427 4.272 4.550 -1.175 0.000 0.326 214 Y C -2.970 173.252 175.900 0.537 0.000 1.160 214 Y CA -2.336 56.022 58.100 0.430 0.000 1.056 214 Y CB 2.109 40.717 38.460 0.247 0.000 1.330 214 Y HN 0.452 nan 8.280 nan 0.000 0.447 215 P HA 0.191 nan 4.420 nan 0.000 0.275 215 P C 0.185 177.542 177.300 0.095 0.000 1.270 215 P CA -0.102 62.614 63.100 -0.640 0.000 0.791 215 P CB 0.887 32.306 31.700 -0.469 0.000 1.089 216 K N 0.190 120.546 120.400 -0.074 0.000 2.044 216 K HA -0.090 3.525 4.320 -1.174 0.000 0.210 216 K C -1.227 175.392 176.600 0.031 0.000 1.049 216 K CA 1.220 57.398 56.287 -0.181 0.000 0.927 216 K CB -1.722 30.292 32.500 -0.810 0.000 0.713 216 K HN 0.490 nan 8.250 nan 0.000 0.443 217 P HA -0.053 nan 4.420 nan 0.000 0.260 217 P C -1.315 176.093 177.300 0.180 0.000 1.185 217 P CA 0.434 63.554 63.100 0.033 0.000 0.763 217 P CB 0.829 32.492 31.700 -0.060 0.000 0.776 218 V N 3.245 123.285 119.914 0.209 0.000 3.178 218 V HA 0.524 3.939 4.120 -1.174 0.000 0.302 218 V C -1.449 174.719 176.094 0.123 0.000 1.262 218 V CA -0.797 61.578 62.300 0.124 0.000 1.030 218 V CB 2.623 34.333 31.823 -0.188 0.000 1.074 218 V HN 0.517 nan 8.190 nan 0.000 0.438 219 W N 2.379 123.607 121.300 -0.120 0.000 2.647 219 W HA 0.799 4.755 4.660 -1.174 0.000 0.328 219 W C -1.573 174.839 176.519 -0.179 0.000 1.018 219 W CA -0.358 56.913 57.345 -0.123 0.000 1.245 219 W CB 1.730 31.133 29.460 -0.095 0.000 1.356 219 W HN 0.470 nan 8.180 nan 0.000 0.443 220 V N 7.263 126.861 119.914 -0.527 0.000 2.789 220 V HA 0.663 4.078 4.120 -1.174 0.000 0.311 220 V C -0.246 175.312 176.094 -0.894 0.000 1.073 220 V CA -1.042 60.919 62.300 -0.565 0.000 0.921 220 V CB 1.884 33.435 31.823 -0.454 0.000 1.009 220 V HN 0.496 nan 8.190 nan 0.000 0.426 221 M N 2.550 121.664 119.600 -0.810 0.000 2.373 221 M HA 0.297 4.072 4.480 -1.174 0.000 0.290 221 M C -1.856 174.178 176.300 -0.444 0.000 1.143 221 M CA -0.386 54.506 55.300 -0.680 0.000 0.949 221 M CB 2.284 34.320 32.600 -0.940 0.000 1.756 221 M HN 0.754 nan 8.290 nan 0.000 0.494 222 W N 4.092 125.239 121.300 -0.254 0.000 2.238 222 W HA 0.524 4.480 4.660 -1.175 0.000 0.321 222 W C 0.052 176.509 176.519 -0.103 0.000 1.293 222 W CA -0.044 57.203 57.345 -0.162 0.000 1.204 222 W CB 0.657 30.016 29.460 -0.168 0.000 1.167 222 W HN 0.344 nan 8.180 nan 0.000 0.553 223 M N 3.025 122.730 119.600 0.175 0.000 2.518 223 M HA 0.374 4.150 4.480 -1.174 0.000 0.300 223 M C -0.675 175.721 176.300 0.160 0.000 1.175 223 M CA -1.135 54.244 55.300 0.131 0.000 0.890 223 M CB 2.436 35.093 32.600 0.094 0.000 1.710 223 M HN 0.434 nan 8.290 nan 0.000 0.453 224 R N 0.636 121.211 120.500 0.125 0.000 2.443 224 R HA 0.514 4.149 4.340 -1.174 0.000 0.287 224 R C 0.486 176.850 176.300 0.105 0.000 1.425 224 R CA 0.667 56.840 56.100 0.121 0.000 1.300 224 R CB 0.387 30.739 30.300 0.087 0.000 1.129 224 R HN 1.040 nan 8.270 nan 0.000 0.577 225 G N 2.494 111.370 108.800 0.125 0.000 2.536 225 G HA2 -0.315 2.940 3.960 -1.174 0.000 0.277 225 G HA3 -0.315 2.940 3.960 -1.174 0.000 0.277 225 G C 0.102 175.058 174.900 0.095 0.000 1.155 225 G CA 0.300 45.464 45.100 0.108 0.000 0.960 225 G HN 0.570 nan 8.290 nan 0.000 0.544 226 D N 1.792 122.236 120.400 0.073 0.000 2.368 226 D HA 0.208 4.143 4.640 -1.174 0.000 0.218 226 D C 0.557 176.898 176.300 0.068 0.000 1.112 226 D CA 0.311 54.351 54.000 0.066 0.000 0.834 226 D CB 0.334 41.161 40.800 0.045 0.000 0.953 226 D HN 0.314 nan 8.370 nan 0.000 0.505 227 Q N 1.100 120.942 119.800 0.070 0.000 2.377 227 Q HA 0.169 3.805 4.340 -1.174 0.000 0.249 227 Q C -0.005 176.040 176.000 0.075 0.000 1.005 227 Q CA -0.011 55.829 55.803 0.063 0.000 0.912 227 Q CB 1.299 30.067 28.738 0.050 0.000 1.223 227 Q HN 0.241 nan 8.270 nan 0.000 0.459 228 E N 2.253 122.503 120.200 0.082 0.000 2.415 228 E HA -0.032 3.613 4.350 -1.174 0.000 0.263 228 E C -0.282 176.339 176.600 0.035 0.000 0.995 228 E CA 0.037 56.485 56.400 0.079 0.000 0.915 228 E CB 0.652 30.412 29.700 0.101 0.000 0.951 228 E HN 0.183 nan 8.360 nan 0.000 0.449 229 Q N 3.606 123.420 119.800 0.024 0.000 2.389 229 Q HA 0.019 3.654 4.340 -1.174 0.000 0.244 229 Q C -0.218 175.744 176.000 -0.062 0.000 1.056 229 Q CA -0.069 55.730 55.803 -0.006 0.000 0.908 229 Q CB 0.479 29.226 28.738 0.016 0.000 1.273 229 Q HN 0.501 nan 8.270 nan 0.000 0.471 230 Q N -0.266 119.495 119.800 -0.064 0.000 2.361 230 Q HA 0.326 3.961 4.340 -1.174 0.000 0.276 230 Q C 0.528 176.433 176.000 -0.159 0.000 1.022 230 Q CA 0.553 56.299 55.803 -0.096 0.000 0.898 230 Q CB 0.417 29.120 28.738 -0.058 0.000 1.246 230 Q HN 0.774 nan 8.270 nan 0.000 0.410 231 G N 1.787 110.427 108.800 -0.266 0.000 2.213 231 G HA2 -0.235 3.020 3.960 -1.174 0.000 0.226 231 G HA3 -0.235 3.020 3.960 -1.174 0.000 0.226 231 G C 0.095 174.586 174.900 -0.682 0.000 0.992 231 G CA -0.013 44.808 45.100 -0.464 0.000 0.632 231 G HN 0.701 nan 8.290 nan 0.000 0.511 232 T N 3.221 117.538 114.554 -0.395 0.000 2.829 232 T HA 0.397 4.042 4.350 -1.174 0.000 0.293 232 T C -0.172 174.297 174.700 -0.385 0.000 0.970 232 T CA 0.344 62.279 62.100 -0.274 0.000 1.168 232 T CB 0.192 68.979 68.868 -0.135 0.000 0.911 232 T HN 0.316 nan 8.240 nan 0.000 0.535 233 H N 3.695 122.719 119.070 -0.076 0.000 2.541 233 H HA 0.333 4.184 4.556 -1.174 0.000 0.316 233 H C 0.439 175.698 175.328 -0.115 0.000 1.043 233 H CA -0.546 55.447 56.048 -0.093 0.000 1.232 233 H CB 0.790 30.501 29.762 -0.085 0.000 1.406 233 H HN 0.423 nan 8.280 nan 0.000 0.469 234 R N 1.342 121.824 120.500 -0.029 0.000 2.389 234 R HA 0.282 3.917 4.340 -1.174 0.000 0.295 234 R C 0.986 177.222 176.300 -0.106 0.000 1.075 234 R CA -0.240 55.785 56.100 -0.125 0.000 1.005 234 R CB 0.905 31.099 30.300 -0.178 0.000 0.987 234 R HN 0.724 nan 8.270 nan 0.000 0.452 235 G N 1.500 110.217 108.800 -0.138 0.000 2.553 235 G HA2 0.019 3.275 3.960 -1.174 0.000 0.278 235 G HA3 0.019 3.275 3.960 -1.174 0.000 0.278 235 G C -0.487 174.333 174.900 -0.133 0.000 1.349 235 G CA -0.510 44.532 45.100 -0.096 0.000 1.037 235 G HN 0.493 nan 8.290 nan 0.000 0.508 236 D N -0.917 119.451 120.400 -0.054 0.000 2.348 236 D HA 0.307 4.242 4.640 -1.174 0.000 0.249 236 D C -0.309 175.974 176.300 -0.029 0.000 1.110 236 D CA -0.026 53.960 54.000 -0.023 0.000 0.967 236 D CB 0.958 41.799 40.800 0.068 0.000 1.139 236 D HN 0.052 nan 8.370 nan 0.000 0.466 237 F N 0.645 120.624 119.950 0.049 0.000 2.504 237 F HA 0.176 3.998 4.527 -1.175 0.000 0.369 237 F C 0.482 176.458 175.800 0.293 0.000 1.082 237 F CA -0.096 57.962 58.000 0.097 0.000 1.216 237 F CB 0.243 39.067 39.000 -0.293 0.000 1.108 237 F HN -0.103 nan 8.300 nan 0.000 0.554 238 L N 6.356 127.947 121.223 0.613 0.000 2.341 238 L HA 0.495 4.130 4.340 -1.174 0.000 0.278 238 L C -2.337 174.842 176.870 0.515 0.000 1.005 238 L CA -2.334 52.797 54.840 0.486 0.000 0.818 238 L CB 1.801 44.033 42.059 0.288 0.000 1.259 238 L HN 0.333 nan 8.230 nan 0.000 0.418 239 P HA 0.158 nan 4.420 nan 0.000 0.274 239 P C -1.237 176.000 177.300 -0.105 0.000 1.231 239 P CA -0.433 62.562 63.100 -0.175 0.000 0.790 239 P CB 0.941 32.517 31.700 -0.205 0.000 0.951 240 N N 0.099 118.672 118.700 -0.211 0.000 2.430 240 N HA 0.294 4.330 4.740 -1.174 0.000 0.298 240 N C 1.294 176.718 175.510 -0.142 0.000 1.130 240 N CA -0.556 52.423 53.050 -0.117 0.000 0.894 240 N CB 1.472 39.916 38.487 -0.072 0.000 1.209 240 N HN 0.322 nan 8.380 nan 0.000 0.503 241 A N 0.704 123.475 122.820 -0.082 0.000 1.986 241 A HA -0.205 3.410 4.320 -1.174 0.000 0.220 241 A C 0.938 178.469 177.584 -0.088 0.000 1.171 241 A CA 1.911 53.906 52.037 -0.070 0.000 0.640 241 A CB -0.417 18.556 19.000 -0.044 0.000 0.811 241 A HN 0.762 nan 8.150 nan 0.000 0.451 242 D N -0.818 119.522 120.400 -0.100 0.000 2.370 242 D HA 0.144 4.079 4.640 -1.174 0.000 0.230 242 D C -0.097 176.104 176.300 -0.164 0.000 1.143 242 D CA 0.402 54.339 54.000 -0.106 0.000 0.834 242 D CB -0.900 39.856 40.800 -0.075 0.000 0.944 242 D HN 0.598 nan 8.370 nan 0.000 0.504 243 E N -0.558 119.510 120.200 -0.219 0.000 2.416 243 E HA -0.184 3.462 4.350 -1.174 0.000 0.249 243 E C -0.348 176.011 176.600 -0.401 0.000 1.124 243 E CA 0.917 57.124 56.400 -0.322 0.000 0.732 243 E CB -2.452 27.102 29.700 -0.243 0.000 1.286 243 E HN 0.647 nan 8.360 nan 0.000 0.394 244 T N -3.485 110.846 114.554 -0.371 0.000 2.949 244 T HA 0.671 4.317 4.350 -1.174 0.000 0.287 244 T C -0.064 174.310 174.700 -0.543 0.000 1.034 244 T CA -0.885 61.047 62.100 -0.279 0.000 1.018 244 T CB 1.337 70.141 68.868 -0.107 0.000 1.135 244 T HN 0.265 nan 8.240 nan 0.000 0.532 245 W N -0.417 120.651 121.300 -0.388 0.000 2.594 245 W HA 0.683 4.637 4.660 -1.175 0.000 0.365 245 W C -0.777 175.490 176.519 -0.419 0.000 1.196 245 W CA -0.933 56.144 57.345 -0.446 0.000 1.258 245 W CB 1.059 30.194 29.460 -0.541 0.000 1.405 245 W HN 0.819 nan 8.180 nan 0.000 0.640 246 Y N 1.481 121.872 120.300 0.151 0.000 2.524 246 Y HA 0.708 4.553 4.550 -1.174 0.000 0.347 246 Y C -1.746 174.325 175.900 0.284 0.000 1.005 246 Y CA -1.405 56.822 58.100 0.211 0.000 1.025 246 Y CB 1.463 40.035 38.460 0.186 0.000 1.275 246 Y HN 0.379 nan 8.280 nan 0.000 0.460 247 L N 5.543 126.659 121.223 -0.178 0.000 2.545 247 L HA 0.447 4.082 4.340 -1.174 0.000 0.258 247 L C -1.957 174.600 176.870 -0.521 0.000 0.942 247 L CA -0.234 54.475 54.840 -0.218 0.000 0.855 247 L CB 2.335 44.289 42.059 -0.175 0.000 1.374 247 L HN 0.791 nan 8.230 nan 0.000 0.411 248 Q N 3.691 123.269 119.800 -0.369 0.000 2.413 248 Q HA 0.961 4.597 4.340 -1.174 0.000 0.276 248 Q C -1.587 174.246 176.000 -0.278 0.000 1.099 248 Q CA -0.983 54.579 55.803 -0.401 0.000 0.814 248 Q CB 2.560 31.055 28.738 -0.406 0.000 1.379 248 Q HN 0.840 nan 8.270 nan 0.000 0.436 249 A N 1.291 123.957 122.820 -0.258 0.000 2.371 249 A HA 0.783 4.398 4.320 -1.174 0.000 0.311 249 A C -0.477 177.135 177.584 0.046 0.000 1.068 249 A CA -0.445 51.511 52.037 -0.136 0.000 0.744 249 A CB 1.795 20.673 19.000 -0.203 0.000 1.239 249 A HN 0.828 nan 8.150 nan 0.000 0.435 250 T N -0.699 113.884 114.554 0.049 0.000 2.932 250 T HA 0.755 4.400 4.350 -1.174 0.000 0.289 250 T C -0.906 173.725 174.700 -0.115 0.000 1.039 250 T CA -0.684 61.420 62.100 0.006 0.000 1.024 250 T CB 1.412 70.253 68.868 -0.044 0.000 1.090 250 T HN 1.136 nan 8.240 nan 0.000 0.496 251 L N 1.324 122.315 121.223 -0.387 0.000 2.470 251 L HA 0.549 4.185 4.340 -1.174 0.000 0.268 251 L C -1.685 174.949 176.870 -0.394 0.000 0.964 251 L CA -0.407 54.151 54.840 -0.470 0.000 0.839 251 L CB 2.068 43.633 42.059 -0.824 0.000 1.276 251 L HN 0.673 nan 8.230 nan 0.000 0.403 252 D N 3.618 123.881 120.400 -0.228 0.000 2.348 252 D HA 0.481 4.416 4.640 -1.174 0.000 0.253 252 D C -0.385 175.810 176.300 -0.175 0.000 1.161 252 D CA 0.459 54.363 54.000 -0.160 0.000 0.876 252 D CB 1.472 42.227 40.800 -0.076 0.000 1.160 252 D HN 0.408 nan 8.370 nan 0.000 0.459 253 V N -0.697 119.121 119.914 -0.161 0.000 2.841 253 V HA 0.523 3.939 4.120 -1.174 0.000 0.310 253 V C -0.138 175.912 176.094 -0.073 0.000 1.090 253 V CA -0.982 61.227 62.300 -0.151 0.000 0.930 253 V CB 2.064 33.718 31.823 -0.282 0.000 1.014 253 V HN 0.338 nan 8.190 nan 0.000 0.425 254 E N 2.399 122.553 120.200 -0.077 0.000 2.374 254 E HA 0.616 4.261 4.350 -1.174 0.000 0.260 254 E C 0.430 176.915 176.600 -0.192 0.000 1.101 254 E CA -0.242 56.013 56.400 -0.241 0.000 0.907 254 E CB 1.387 30.988 29.700 -0.164 0.000 1.014 254 E HN 1.174 nan 8.360 nan 0.000 0.427 255 A N 1.098 123.787 122.820 -0.220 0.000 2.546 255 A HA 0.363 3.978 4.320 -1.174 0.000 0.243 255 A C 1.079 178.620 177.584 -0.071 0.000 1.063 255 A CA 0.670 52.639 52.037 -0.113 0.000 0.757 255 A CB -0.610 18.333 19.000 -0.094 0.000 0.991 255 A HN 0.816 nan 8.150 nan 0.000 0.503 256 G N 1.748 110.533 108.800 -0.024 0.000 2.176 256 G HA2 -0.180 3.075 3.960 -1.174 0.000 0.252 256 G HA3 -0.180 3.075 3.960 -1.174 0.000 0.252 256 G C 0.250 175.144 174.900 -0.009 0.000 1.024 256 G CA 0.535 45.634 45.100 -0.002 0.000 0.755 256 G HN 0.788 nan 8.290 nan 0.000 0.507 257 E N -0.783 119.400 120.200 -0.029 0.000 2.514 257 E HA 0.112 3.757 4.350 -1.174 0.000 0.215 257 E C 1.882 178.460 176.600 -0.036 0.000 0.946 257 E CA 0.421 56.798 56.400 -0.039 0.000 1.038 257 E CB 0.257 29.920 29.700 -0.062 0.000 1.069 257 E HN 0.673 nan 8.360 nan 0.000 0.503 258 E N 1.777 121.970 120.200 -0.012 0.000 2.047 258 E HA -0.014 3.632 4.350 -1.174 0.000 0.191 258 E C 0.834 177.559 176.600 0.208 0.000 0.987 258 E CA 0.857 57.283 56.400 0.042 0.000 0.799 258 E CB 0.028 29.839 29.700 0.185 0.000 0.752 258 E HN 0.080 nan 8.360 nan 0.000 0.449 259 A N 0.218 123.146 122.820 0.181 0.000 2.488 259 A HA 0.425 4.041 4.320 -1.174 0.000 0.249 259 A C 1.161 178.838 177.584 0.154 0.000 1.083 259 A CA 0.614 52.758 52.037 0.179 0.000 0.768 259 A CB -0.245 18.823 19.000 0.114 0.000 1.017 259 A HN 0.391 nan 8.150 nan 0.000 0.496 260 G N 1.162 110.076 108.800 0.189 0.000 2.176 260 G HA2 -0.168 3.087 3.960 -1.174 0.000 0.232 260 G HA3 -0.168 3.087 3.960 -1.174 0.000 0.232 260 G C -0.001 175.042 174.900 0.239 0.000 0.986 260 G CA 0.180 45.387 45.100 0.179 0.000 0.643 260 G HN 0.754 nan 8.290 nan 0.000 0.522 261 L N 0.739 122.140 121.223 0.297 0.000 2.343 261 L HA 0.811 4.447 4.340 -1.174 0.000 0.275 261 L C 0.554 177.710 176.870 0.476 0.000 1.056 261 L CA -0.243 54.809 54.840 0.353 0.000 0.804 261 L CB 1.772 43.997 42.059 0.277 0.000 1.203 261 L HN 0.410 nan 8.230 nan 0.000 0.440 262 A N 1.584 124.626 122.820 0.369 0.000 2.556 262 A HA 0.593 4.208 4.320 -1.174 0.000 0.294 262 A C -1.471 175.962 177.584 -0.253 0.000 1.091 262 A CA -0.479 51.590 52.037 0.053 0.000 0.704 262 A CB 1.766 20.630 19.000 -0.227 0.000 1.300 262 A HN 0.728 nan 8.150 nan 0.000 0.406 263 c N 0.972 119.192 118.600 -0.634 0.000 2.329 263 c HA 0.796 4.662 4.570 -1.174 0.000 0.329 263 c C 0.193 174.009 174.090 -0.456 0.000 1.275 263 c CA -0.426 55.380 56.329 -0.872 0.000 1.726 263 c CB 0.031 41.883 42.510 -1.095 0.000 2.291 263 c HN 0.844 nan 8.230 nan 0.000 0.514 264 R N 4.167 124.484 120.500 -0.304 0.000 2.393 264 R HA 0.669 4.304 4.340 -1.174 0.000 0.315 264 R C -1.321 174.997 176.300 0.030 0.000 0.952 264 R CA -0.332 55.733 56.100 -0.059 0.000 0.842 264 R CB 1.645 32.045 30.300 0.165 0.000 1.163 264 R HN 0.665 nan 8.270 nan 0.000 0.450 265 V N 4.968 124.886 119.914 0.007 0.000 2.409 265 V HA 0.484 3.899 4.120 -1.174 0.000 0.291 265 V C -1.127 175.025 176.094 0.097 0.000 1.020 265 V CA -0.627 61.701 62.300 0.046 0.000 0.848 265 V CB 1.510 33.266 31.823 -0.111 0.000 0.990 265 V HN 0.751 nan 8.190 nan 0.000 0.430 266 K N 6.271 126.787 120.400 0.193 0.000 2.182 266 K HA 0.577 4.192 4.320 -1.174 0.000 0.262 266 K C -0.961 175.707 176.600 0.114 0.000 0.957 266 K CA -0.681 55.649 56.287 0.073 0.000 0.842 266 K CB 1.621 34.069 32.500 -0.087 0.000 1.099 266 K HN 0.872 nan 8.250 nan 0.000 0.438 267 H N 0.468 119.520 119.070 -0.029 0.000 3.012 267 H HA 0.031 3.883 4.556 -1.175 0.000 0.367 267 H C 0.637 175.966 175.328 0.002 0.000 1.211 267 H CA -0.186 55.851 56.048 -0.018 0.000 1.139 267 H CB 2.150 31.900 29.762 -0.020 0.000 1.838 267 H HN 0.711 nan 8.280 nan 0.000 0.550 268 S N 1.755 117.107 115.700 -0.579 0.000 2.387 268 S HA -0.242 3.524 4.470 -1.174 0.000 0.230 268 S C 1.870 176.430 174.600 -0.066 0.000 1.035 268 S CA 1.813 59.831 58.200 -0.303 0.000 1.014 268 S CB -0.576 62.411 63.200 -0.356 0.000 0.836 268 S HN 0.587 nan 8.310 nan 0.000 0.466 269 S N 1.401 117.182 115.700 0.135 0.000 2.555 269 S HA 0.214 3.980 4.470 -1.174 0.000 0.230 269 S C 1.528 176.225 174.600 0.161 0.000 0.978 269 S CA 0.325 58.660 58.200 0.225 0.000 0.934 269 S CB -0.705 62.720 63.200 0.374 0.000 0.766 269 S HN 0.559 nan 8.310 nan 0.000 0.533 270 L N 0.922 122.226 121.223 0.135 0.000 2.558 270 L HA 0.307 3.943 4.340 -1.174 0.000 0.225 270 L C 1.832 178.730 176.870 0.047 0.000 1.128 270 L CA 0.263 55.157 54.840 0.089 0.000 0.868 270 L CB -1.016 41.092 42.059 0.082 0.000 1.006 270 L HN 0.634 nan 8.230 nan 0.000 0.454 271 G N 0.646 109.464 108.800 0.032 0.000 2.527 271 G HA2 -0.289 2.967 3.960 -1.174 0.000 0.262 271 G HA3 -0.289 2.967 3.960 -1.174 0.000 0.262 271 G C 0.532 175.425 174.900 -0.010 0.000 1.153 271 G CA -0.208 44.898 45.100 0.010 0.000 0.954 271 G HN 0.350 nan 8.290 nan 0.000 0.552 272 G N -0.489 108.303 108.800 -0.015 0.000 4.222 272 G HA2 0.503 3.758 3.960 -1.174 0.000 0.301 272 G HA3 0.503 3.758 3.960 -1.174 0.000 0.301 272 G C 0.179 175.063 174.900 -0.026 0.000 1.171 272 G CA 1.130 46.210 45.100 -0.033 0.000 0.937 272 G HN 0.696 nan 8.290 nan 0.000 0.557 273 Q N 1.538 121.331 119.800 -0.011 0.000 2.907 273 Q HA 0.254 3.889 4.340 -1.174 0.000 0.262 273 Q C -0.703 175.299 176.000 0.002 0.000 0.997 273 Q CA -0.649 55.154 55.803 -0.001 0.000 0.797 273 Q CB 0.150 28.896 28.738 0.013 0.000 1.228 273 Q HN 0.220 nan 8.270 nan 0.000 0.466 274 D N 1.749 122.140 120.400 -0.015 0.000 2.406 274 D HA 0.009 3.944 4.640 -1.174 0.000 0.234 274 D C 0.142 176.438 176.300 -0.007 0.000 1.196 274 D CA 0.584 54.575 54.000 -0.014 0.000 0.881 274 D CB 0.783 41.562 40.800 -0.036 0.000 1.205 274 D HN 0.523 nan 8.370 nan 0.000 0.453 275 I N 1.670 122.232 120.570 -0.012 0.000 2.325 275 I HA 0.228 3.693 4.170 -1.174 0.000 0.291 275 I C 0.072 176.139 176.117 -0.084 0.000 1.019 275 I CA -0.355 60.927 61.300 -0.030 0.000 1.302 275 I CB 0.425 38.410 38.000 -0.025 0.000 1.401 275 I HN 0.012 nan 8.210 nan 0.000 0.485 276 I N 7.694 128.197 120.570 -0.112 0.000 2.410 276 I HA 0.425 3.890 4.170 -1.174 0.000 0.286 276 I C -0.691 175.213 176.117 -0.355 0.000 1.009 276 I CA -0.523 60.620 61.300 -0.261 0.000 1.111 276 I CB 1.529 39.367 38.000 -0.271 0.000 1.262 276 I HN 0.351 nan 8.210 nan 0.000 0.443 277 L N 6.430 127.414 121.223 -0.398 0.000 2.341 277 L HA 0.503 4.139 4.340 -1.174 0.000 0.278 277 L C -1.162 175.524 176.870 -0.308 0.000 1.005 277 L CA -0.762 53.930 54.840 -0.247 0.000 0.818 277 L CB 1.572 43.578 42.059 -0.088 0.000 1.259 277 L HN 0.418 nan 8.230 nan 0.000 0.418 278 Y N 1.711 122.076 120.300 0.108 0.000 2.328 278 Y HA 0.190 4.035 4.550 -1.174 0.000 0.337 278 Y C 0.293 176.337 175.900 0.241 0.000 1.008 278 Y CA -0.314 57.887 58.100 0.169 0.000 1.129 278 Y CB 1.195 39.721 38.460 0.110 0.000 1.185 278 Y HN 0.575 nan 8.280 nan 0.000 0.476 279 W N 0.000 121.493 121.300 0.321 0.000 2.388 279 W HA 0.000 3.955 4.660 -1.174 0.000 0.303 279 W CA 0.000 57.511 57.345 0.276 0.000 1.226 279 W CB 0.000 29.637 29.460 0.295 0.000 1.126 279 W HN 0.000 nan 8.180 nan 0.000 0.535