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 2w9f_1_B DATA FIRST_RESID 5 DATA SEQUENCE RYEPVAEIGV GAYGTVYKAR DPHSGHFVAL KSVRVPNGEE XXXGLPISTV DATA SEQUENCE REVALLRRLE AFEHPNVVRL MDVCATSRTD REIKVTLVFE HVDQDLRTYL DATA SEQUENCE DKAPPPGLPA ETIKDLMRQF LRGLDFLHAN CIVHRDLKPE NILVTSGGTV DATA SEQUENCE KLADFGLARI YSYQMAXXXX XXTLWYRAPE VLLQSTYATP VDMWSVGCIF DATA SEQUENCE AEMFRRKPLF CGNSEADQLG KIFDLIGXXX XXXWPRDVSX XXXXXXXXXX DATA SEQUENCE XXXXSVVPEM EESGAQLLLE MLTFNPHKRI SAFRALQHSY L 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.095 176.300 -0.342 0.000 0.893 5 R CA 0.000 55.951 56.100 -0.249 0.000 0.921 5 R CB 0.000 30.241 30.300 -0.098 0.000 0.687 6 Y N 1.189 121.489 120.300 -0.000 0.000 2.446 6 Y HA 0.568 5.197 4.550 0.130 0.000 0.338 6 Y C -0.014 175.884 175.900 -0.003 0.000 1.055 6 Y CA -0.751 57.348 58.100 -0.002 0.000 1.101 6 Y CB 2.251 40.715 38.460 0.008 0.000 1.221 6 Y HN 0.253 nan 8.280 nan 0.000 0.460 7 E N 3.626 123.931 120.200 0.175 0.000 2.218 7 E HA 0.317 4.744 4.350 0.128 0.000 0.263 7 E C -2.831 173.820 176.600 0.086 0.000 0.879 7 E CA -2.243 54.212 56.400 0.092 0.000 0.762 7 E CB 1.950 31.686 29.700 0.060 0.000 1.166 7 E HN 0.303 nan 8.360 nan 0.000 0.415 8 P HA 0.247 nan 4.420 nan 0.000 0.279 8 P C 0.019 177.352 177.300 0.054 0.000 1.252 8 P CA -0.611 62.516 63.100 0.045 0.000 0.811 8 P CB 1.525 33.212 31.700 -0.023 0.000 1.035 9 V N -0.275 119.679 119.914 0.066 0.000 5.065 9 V HA 0.546 4.743 4.120 0.128 0.000 0.803 9 V C -0.744 175.371 176.094 0.034 0.000 2.303 9 V CA 0.711 63.046 62.300 0.058 0.000 3.820 9 V CB -0.390 31.481 31.823 0.080 0.000 0.818 9 V HN 1.041 nan 8.190 nan 0.000 0.654 10 A N 0.726 123.576 122.820 0.051 0.000 2.330 10 A HA 0.697 5.094 4.320 0.128 0.000 0.294 10 A C -1.149 176.474 177.584 0.064 0.000 1.004 10 A CA 0.138 52.189 52.037 0.023 0.000 0.569 10 A CB 0.764 19.728 19.000 -0.060 0.000 1.464 10 A HN 0.602 nan 8.150 nan 0.000 0.565 11 E N 0.394 120.592 120.200 -0.004 0.000 2.378 11 E HA 0.351 4.778 4.350 0.128 0.000 0.282 11 E C -0.339 176.202 176.600 -0.098 0.000 0.910 11 E CA -0.756 55.599 56.400 -0.076 0.000 0.816 11 E CB 0.760 30.387 29.700 -0.121 0.000 1.359 11 E HN 0.540 nan 8.360 nan 0.000 0.397 12 I N 2.918 123.430 120.570 -0.097 0.000 2.502 12 I HA -0.092 4.155 4.170 0.128 0.000 0.258 12 I C 1.140 177.202 176.117 -0.092 0.000 1.172 12 I CA 2.440 63.700 61.300 -0.068 0.000 1.430 12 I CB -1.145 36.832 38.000 -0.037 0.000 1.086 12 I HN 0.773 nan 8.210 nan 0.000 0.440 13 G N -0.720 107.994 108.800 -0.144 0.000 2.346 13 G HA2 -0.004 4.033 3.960 0.128 0.000 0.294 13 G HA3 -0.004 4.033 3.960 0.128 0.000 0.294 13 G C -1.160 173.632 174.900 -0.179 0.000 1.294 13 G CA -0.536 44.480 45.100 -0.140 0.000 0.962 13 G HN -0.182 nan 8.290 nan 0.000 0.508 14 V N 1.846 121.674 119.914 -0.144 0.000 2.304 14 V HA 0.653 4.850 4.120 0.128 0.000 0.269 14 V C 1.194 177.204 176.094 -0.141 0.000 1.036 14 V CA 0.549 62.765 62.300 -0.140 0.000 0.840 14 V CB 0.389 32.147 31.823 -0.108 0.000 1.036 14 V HN 1.347 nan 8.190 nan 0.000 0.466 15 G N 2.814 111.521 108.800 -0.155 0.000 2.552 15 G HA2 0.544 4.581 3.960 0.128 0.000 0.318 15 G HA3 0.544 4.581 3.960 0.128 0.000 0.318 15 G C 1.041 175.789 174.900 -0.253 0.000 1.240 15 G CA -0.023 44.964 45.100 -0.188 0.000 1.002 15 G HN 0.774 nan 8.290 nan 0.000 0.493 16 A N -1.123 121.468 122.820 -0.381 0.000 2.032 16 A HA -0.069 4.328 4.320 0.128 0.000 0.221 16 A C 1.168 178.352 177.584 -0.667 0.000 1.165 16 A CA 1.243 52.944 52.037 -0.560 0.000 0.645 16 A CB -0.571 17.962 19.000 -0.780 0.000 0.807 16 A HN 0.612 nan 8.150 nan 0.000 0.453 17 Y N -0.438 119.659 120.300 -0.338 0.000 2.774 17 Y HA 0.442 5.067 4.550 0.126 0.000 0.305 17 Y C 1.450 177.181 175.900 -0.281 0.000 1.067 17 Y CA -0.098 57.647 58.100 -0.591 0.000 1.304 17 Y CB -0.139 37.718 38.460 -1.005 0.000 1.209 17 Y HN 0.544 nan 8.280 nan 0.000 0.543 18 G N 0.246 109.011 108.800 -0.058 0.000 2.584 18 G HA2 -0.250 3.787 3.960 0.128 0.000 0.229 18 G HA3 -0.250 3.787 3.960 0.128 0.000 0.229 18 G C -0.370 174.495 174.900 -0.058 0.000 1.320 18 G CA -0.574 44.531 45.100 0.007 0.000 0.891 18 G HN 0.143 nan 8.290 nan 0.000 0.573 19 T N 0.154 114.669 114.554 -0.065 0.000 2.851 19 T HA 0.438 4.865 4.350 0.128 0.000 0.298 19 T C 0.355 174.870 174.700 -0.308 0.000 0.977 19 T CA 0.521 62.445 62.100 -0.294 0.000 1.126 19 T CB 1.744 70.315 68.868 -0.495 0.000 0.916 19 T HN 1.638 nan 8.240 nan 0.000 0.529 20 V N 6.283 125.984 119.914 -0.354 0.000 2.239 20 V HA 0.385 4.582 4.120 0.128 0.000 0.267 20 V C -0.886 175.075 176.094 -0.222 0.000 1.056 20 V CA -0.644 61.540 62.300 -0.194 0.000 0.830 20 V CB -1.089 30.660 31.823 -0.123 0.000 1.090 20 V HN 0.806 nan 8.190 nan 0.000 0.459 21 Y N 4.100 124.396 120.300 -0.005 0.000 2.414 21 Y HA 0.435 5.063 4.550 0.130 0.000 0.421 21 Y C 0.745 176.612 175.900 -0.056 0.000 1.365 21 Y CA -0.067 58.020 58.100 -0.022 0.000 1.949 21 Y CB 0.383 38.842 38.460 -0.003 0.000 1.747 21 Y HN 0.487 nan 8.280 nan 0.000 0.649 22 K N -0.196 120.280 120.400 0.126 0.000 2.561 22 K HA 0.714 5.111 4.320 0.128 0.000 0.254 22 K C -1.821 174.794 176.600 0.026 0.000 0.942 22 K CA -0.449 55.818 56.287 -0.034 0.000 0.818 22 K CB 1.579 33.941 32.500 -0.230 0.000 1.306 22 K HN 0.767 nan 8.250 nan 0.000 0.435 23 A N 3.360 126.210 122.820 0.050 0.000 2.504 23 A HA 0.768 5.165 4.320 0.128 0.000 0.285 23 A C -1.341 176.354 177.584 0.185 0.000 1.261 23 A CA -0.922 51.183 52.037 0.113 0.000 0.741 23 A CB 1.430 20.483 19.000 0.088 0.000 1.327 23 A HN 0.716 nan 8.150 nan 0.000 0.441 24 R N 0.070 120.662 120.500 0.154 0.000 2.711 24 R HA 0.423 4.840 4.340 0.128 0.000 0.284 24 R C -1.594 174.783 176.300 0.129 0.000 0.968 24 R CA -0.751 55.400 56.100 0.085 0.000 0.924 24 R CB 1.610 31.907 30.300 -0.006 0.000 1.162 24 R HN 0.693 nan 8.270 nan 0.000 0.465 25 D N 3.331 123.780 120.400 0.081 0.000 2.422 25 D HA 0.142 4.859 4.640 0.128 0.000 0.227 25 D C -1.677 174.546 176.300 -0.129 0.000 1.190 25 D CA -2.366 51.677 54.000 0.071 0.000 0.905 25 D CB 1.244 42.066 40.800 0.037 0.000 1.034 25 D HN 0.135 nan 8.370 nan 0.000 0.507 26 P HA -0.274 nan 4.420 nan 0.000 0.222 26 P C 1.258 178.514 177.300 -0.074 0.000 1.147 26 P CA 1.968 65.018 63.100 -0.084 0.000 0.958 26 P CB -0.175 31.491 31.700 -0.057 0.000 0.788 27 H N -3.035 116.046 119.070 0.017 0.000 2.415 27 H HA 0.185 4.819 4.556 0.129 0.000 0.297 27 H C 1.944 177.291 175.328 0.033 0.000 1.048 27 H CA 1.369 57.426 56.048 0.015 0.000 1.365 27 H CB -0.820 28.947 29.762 0.009 0.000 1.421 27 H HN 0.075 nan 8.280 nan 0.000 0.533 28 S N -0.367 115.270 115.700 -0.104 0.000 2.470 28 S HA 0.173 4.720 4.470 0.128 0.000 0.225 28 S C 1.940 176.576 174.600 0.060 0.000 1.006 28 S CA 1.136 59.395 58.200 0.098 0.000 0.934 28 S CB -0.536 62.736 63.200 0.120 0.000 0.778 28 S HN 0.907 nan 8.310 nan 0.000 0.517 29 G N 0.700 109.467 108.800 -0.055 0.000 2.498 29 G HA2 -0.262 3.775 3.960 0.128 0.000 0.229 29 G HA3 -0.262 3.775 3.960 0.128 0.000 0.229 29 G C 0.194 174.949 174.900 -0.240 0.000 1.156 29 G CA 0.347 45.354 45.100 -0.156 0.000 0.680 29 G HN 0.630 nan 8.290 nan 0.000 0.512 30 H N 0.125 119.106 119.070 -0.149 0.000 3.095 30 H HA 0.181 4.813 4.556 0.126 0.000 0.351 30 H C 0.430 175.667 175.328 -0.152 0.000 1.123 30 H CA 0.986 56.956 56.048 -0.131 0.000 1.368 30 H CB 0.078 29.840 29.762 -0.001 0.000 1.293 30 H HN 0.262 nan 8.280 nan 0.000 0.606 31 F N 0.285 120.358 119.950 0.205 0.000 2.384 31 F HA 0.219 4.825 4.527 0.132 0.000 0.338 31 F C 0.355 176.232 175.800 0.127 0.000 1.103 31 F CA -0.476 57.603 58.000 0.131 0.000 1.157 31 F CB 1.045 40.158 39.000 0.189 0.000 1.167 31 F HN 0.071 nan 8.300 nan 0.000 0.529 32 V N 2.412 122.467 119.914 0.235 0.000 2.656 32 V HA 0.630 4.827 4.120 0.128 0.000 0.307 32 V C -0.421 175.698 176.094 0.042 0.000 1.051 32 V CA -1.110 61.255 62.300 0.108 0.000 0.893 32 V CB 1.728 33.516 31.823 -0.058 0.000 0.999 32 V HN 0.844 nan 8.190 nan 0.000 0.426 33 A N 5.567 128.459 122.820 0.121 0.000 2.276 33 A HA 0.782 5.179 4.320 0.128 0.000 0.300 33 A C -0.611 177.066 177.584 0.154 0.000 1.235 33 A CA -0.316 51.788 52.037 0.112 0.000 0.867 33 A CB 0.110 19.203 19.000 0.155 0.000 1.137 33 A HN 0.803 nan 8.150 nan 0.000 0.527 34 L N 3.880 125.179 121.223 0.127 0.000 2.280 34 L HA 0.396 4.813 4.340 0.128 0.000 0.287 34 L C 0.178 177.182 176.870 0.224 0.000 1.023 34 L CA -0.362 54.574 54.840 0.161 0.000 0.819 34 L CB 1.252 43.383 42.059 0.120 0.000 1.212 34 L HN 0.746 nan 8.230 nan 0.000 0.420 35 K N 2.124 122.676 120.400 0.255 0.000 2.280 35 K HA 0.800 5.197 4.320 0.128 0.000 0.234 35 K C -0.788 175.963 176.600 0.252 0.000 1.028 35 K CA -0.902 55.537 56.287 0.253 0.000 0.882 35 K CB 2.210 34.856 32.500 0.243 0.000 1.194 35 K HN 0.401 nan 8.250 nan 0.000 0.458 36 S N -0.028 115.836 115.700 0.273 0.000 2.607 36 S HA 0.514 5.061 4.470 0.128 0.000 0.273 36 S C -1.757 172.927 174.600 0.140 0.000 1.148 36 S CA -0.860 57.448 58.200 0.180 0.000 0.833 36 S CB 2.297 65.594 63.200 0.161 0.000 1.130 36 S HN 0.412 nan 8.310 nan 0.000 0.470 37 V N 2.067 121.947 119.914 -0.056 0.000 2.752 37 V HA 0.531 4.728 4.120 0.128 0.000 0.302 37 V C -1.639 174.348 176.094 -0.178 0.000 1.133 37 V CA -0.616 61.532 62.300 -0.254 0.000 0.919 37 V CB 1.735 33.076 31.823 -0.804 0.000 1.026 37 V HN 0.876 nan 8.190 nan 0.000 0.429 38 R N 4.444 124.878 120.500 -0.110 0.000 2.265 38 R HA 0.714 5.131 4.340 0.128 0.000 0.314 38 R C -0.409 175.556 176.300 -0.558 0.000 1.053 38 R CA -0.206 55.782 56.100 -0.187 0.000 0.931 38 R CB 1.647 31.949 30.300 0.004 0.000 1.024 38 R HN 0.787 nan 8.270 nan 0.000 0.457 39 V N 0.245 119.768 119.914 -0.652 0.000 3.074 39 V HA 0.673 4.870 4.120 0.128 0.000 0.314 39 V C -2.597 173.051 176.094 -0.744 0.000 1.117 39 V CA -2.999 58.781 62.300 -0.866 0.000 1.014 39 V CB 2.174 33.754 31.823 -0.405 0.000 1.057 39 V HN 0.613 nan 8.190 nan 0.000 0.438 40 P HA 0.212 nan 4.420 nan 0.000 0.287 40 P C -0.821 176.414 177.300 -0.108 0.000 1.281 40 P CA -0.012 62.979 63.100 -0.181 0.000 0.781 40 P CB 0.655 32.392 31.700 0.062 0.000 0.903 41 N N 2.966 121.623 118.700 -0.071 0.000 2.605 41 N HA 0.109 4.926 4.740 0.128 0.000 0.258 41 N C 0.646 176.144 175.510 -0.020 0.000 1.156 41 N CA 0.135 53.157 53.050 -0.047 0.000 1.008 41 N CB -0.249 38.215 38.487 -0.038 0.000 1.354 41 N HN 0.433 nan 8.380 nan 0.000 0.509 42 G N 1.743 110.533 108.800 -0.017 0.000 2.489 42 G HA2 0.024 4.061 3.960 0.128 0.000 0.271 42 G HA3 0.024 4.061 3.960 0.128 0.000 0.271 42 G C 0.672 175.569 174.900 -0.006 0.000 1.427 42 G CA -0.190 44.907 45.100 -0.004 0.000 1.057 42 G HN 0.701 nan 8.290 nan 0.000 0.532 43 E N -1.006 119.193 120.200 -0.003 0.000 2.478 43 E HA 0.104 4.531 4.350 0.128 0.000 0.194 43 E C 0.185 176.781 176.600 -0.006 0.000 1.045 43 E CA 0.293 56.691 56.400 -0.004 0.000 0.868 43 E CB 0.226 29.925 29.700 -0.001 0.000 0.885 43 E HN 0.260 nan 8.360 nan 0.000 0.505 49 L N 3.559 124.762 121.223 -0.034 0.000 2.584 49 L HA 0.222 4.639 4.340 0.128 0.000 0.272 49 L C -1.554 175.291 176.870 -0.041 0.000 1.195 49 L CA -0.951 53.862 54.840 -0.044 0.000 0.920 49 L CB 0.387 42.421 42.059 -0.040 0.000 1.173 49 L HN 0.265 nan 8.230 nan 0.000 0.489 50 P HA -0.025 nan 4.420 nan 0.000 0.266 50 P C 1.116 178.396 177.300 -0.034 0.000 1.215 50 P CA -0.353 62.722 63.100 -0.040 0.000 0.763 50 P CB 0.691 32.360 31.700 -0.051 0.000 0.806 51 I N 2.584 123.140 120.570 -0.024 0.000 2.203 51 I HA -0.352 3.895 4.170 0.128 0.000 0.237 51 I C 2.229 178.333 176.117 -0.022 0.000 0.993 51 I CA 2.027 63.315 61.300 -0.020 0.000 1.277 51 I CB -2.381 35.610 38.000 -0.015 0.000 0.984 51 I HN 0.322 nan 8.210 nan 0.000 0.402 52 S N 0.116 115.804 115.700 -0.021 0.000 2.387 52 S HA -0.189 4.358 4.470 0.128 0.000 0.230 52 S C 1.960 176.544 174.600 -0.027 0.000 1.035 52 S CA 2.079 60.267 58.200 -0.021 0.000 1.014 52 S CB -0.562 62.627 63.200 -0.019 0.000 0.836 52 S HN 0.580 nan 8.310 nan 0.000 0.466 53 T N 2.132 116.662 114.554 -0.040 0.000 2.770 53 T HA -0.059 4.368 4.350 0.128 0.000 0.263 53 T C 2.206 176.881 174.700 -0.042 0.000 1.039 53 T CA 1.295 63.362 62.100 -0.054 0.000 1.142 53 T CB -0.638 68.180 68.868 -0.083 0.000 0.868 53 T HN 0.426 nan 8.240 nan 0.000 0.435 54 V N 1.967 121.859 119.914 -0.036 0.000 2.255 54 V HA -0.239 3.958 4.120 0.128 0.000 0.247 54 V C 2.346 178.429 176.094 -0.017 0.000 1.051 54 V CA 1.574 63.858 62.300 -0.027 0.000 1.018 54 V CB -0.707 31.102 31.823 -0.024 0.000 0.641 54 V HN 0.355 nan 8.190 nan 0.000 0.445 55 R N -0.016 120.475 120.500 -0.014 0.000 2.062 55 R HA -0.078 4.338 4.340 0.128 0.000 0.231 55 R C 2.460 178.760 176.300 -0.000 0.000 1.136 55 R CA 1.740 57.836 56.100 -0.006 0.000 0.948 55 R CB -0.649 29.648 30.300 -0.007 0.000 0.845 55 R HN 0.589 nan 8.270 nan 0.000 0.430 56 E N 0.793 120.991 120.200 -0.002 0.000 2.077 56 E HA -0.117 4.310 4.350 0.128 0.000 0.193 56 E C 2.273 178.884 176.600 0.017 0.000 0.989 56 E CA 0.952 57.359 56.400 0.011 0.000 0.800 56 E CB -0.313 29.391 29.700 0.008 0.000 0.746 56 E HN 0.112 nan 8.360 nan 0.000 0.452 57 V N 1.749 121.663 119.914 0.000 0.000 2.287 57 V HA -0.262 3.935 4.120 0.128 0.000 0.248 57 V C 2.456 178.554 176.094 0.007 0.000 1.053 57 V CA 1.968 64.267 62.300 -0.002 0.000 1.027 57 V CB -0.836 30.972 31.823 -0.026 0.000 0.646 57 V HN 0.267 nan 8.190 nan 0.000 0.447 58 A N -0.525 122.298 122.820 0.005 0.000 1.929 58 A HA -0.094 4.303 4.320 0.128 0.000 0.216 58 A C 2.037 179.637 177.584 0.026 0.000 1.176 58 A CA 1.281 53.324 52.037 0.011 0.000 0.628 58 A CB -0.504 18.500 19.000 0.006 0.000 0.816 58 A HN 0.398 nan 8.150 nan 0.000 0.444 59 L N -0.321 120.919 121.223 0.027 0.000 2.187 59 L HA -0.128 4.288 4.340 0.128 0.000 0.213 59 L C 2.271 179.170 176.870 0.049 0.000 1.100 59 L CA 1.351 56.212 54.840 0.035 0.000 0.765 59 L CB -0.843 41.231 42.059 0.024 0.000 0.904 59 L HN 0.382 nan 8.230 nan 0.000 0.437 60 L N -2.010 119.250 121.223 0.063 0.000 2.249 60 L HA -0.022 4.394 4.340 0.128 0.000 0.207 60 L C 2.609 179.538 176.870 0.099 0.000 1.090 60 L CA 0.131 55.034 54.840 0.105 0.000 0.802 60 L CB -0.294 41.862 42.059 0.162 0.000 0.947 60 L HN 0.156 nan 8.230 nan 0.000 0.453 61 R N 0.321 120.854 120.500 0.056 0.000 2.081 61 R HA -0.162 4.255 4.340 0.128 0.000 0.235 61 R C 2.171 178.517 176.300 0.075 0.000 1.131 61 R CA 1.124 57.251 56.100 0.044 0.000 0.960 61 R CB -0.615 29.695 30.300 0.015 0.000 0.856 61 R HN 0.319 nan 8.270 nan 0.000 0.436 62 R N 1.045 121.592 120.500 0.077 0.000 2.112 62 R HA -0.149 4.268 4.340 0.128 0.000 0.242 62 R C 2.429 178.838 176.300 0.183 0.000 1.137 62 R CA 1.577 57.738 56.100 0.101 0.000 0.944 62 R CB -0.543 29.814 30.300 0.095 0.000 0.857 62 R HN 0.154 nan 8.270 nan 0.000 0.435 63 L N 0.719 122.065 121.223 0.205 0.000 2.151 63 L HA -0.278 4.139 4.340 0.128 0.000 0.215 63 L C 2.530 179.635 176.870 0.391 0.000 1.084 63 L CA 1.961 56.988 54.840 0.312 0.000 0.764 63 L CB -0.439 41.682 42.059 0.104 0.000 0.891 63 L HN 0.442 nan 8.230 nan 0.000 0.435 64 E N -0.180 120.164 120.200 0.240 0.000 2.171 64 E HA -0.276 4.151 4.350 0.128 0.000 0.197 64 E C 2.152 178.860 176.600 0.180 0.000 0.997 64 E CA 1.098 57.617 56.400 0.197 0.000 0.810 64 E CB -0.025 29.747 29.700 0.120 0.000 0.738 64 E HN 0.520 nan 8.360 nan 0.000 0.467 65 A N 0.050 122.959 122.820 0.149 0.000 1.986 65 A HA -0.187 4.210 4.320 0.128 0.000 0.220 65 A C 1.811 179.381 177.584 -0.023 0.000 1.171 65 A CA 1.364 53.409 52.037 0.012 0.000 0.640 65 A CB -0.853 18.088 19.000 -0.099 0.000 0.811 65 A HN 0.394 nan 8.150 nan 0.000 0.451 66 F N -0.806 119.204 119.950 0.101 0.000 2.325 66 F HA 0.008 4.612 4.527 0.128 0.000 0.299 66 F C 1.044 176.820 175.800 -0.039 0.000 1.090 66 F CA 1.288 59.317 58.000 0.048 0.000 1.392 66 F CB -0.235 38.843 39.000 0.129 0.000 1.053 66 F HN 0.331 nan 8.300 nan 0.000 0.521 67 E N -0.671 119.636 120.200 0.179 0.000 2.513 67 E HA -0.282 4.145 4.350 0.128 0.000 0.257 67 E C -0.138 176.479 176.600 0.029 0.000 1.098 67 E CA 0.081 56.531 56.400 0.084 0.000 0.752 67 E CB -2.090 27.626 29.700 0.027 0.000 1.324 67 E HN 0.350 nan 8.360 nan 0.000 0.403 68 H N 1.182 120.183 119.070 -0.114 0.000 2.878 68 H HA 0.069 4.701 4.556 0.127 0.000 0.290 68 H C -1.212 174.061 175.328 -0.092 0.000 1.065 68 H CA -1.727 54.154 56.048 -0.278 0.000 1.477 68 H CB 1.003 30.255 29.762 -0.850 0.000 1.484 68 H HN 0.034 nan 8.280 nan 0.000 0.504 69 P HA -0.115 nan 4.420 nan 0.000 0.220 69 P C -0.116 177.293 177.300 0.180 0.000 1.148 69 P CA 1.030 64.212 63.100 0.136 0.000 0.803 69 P CB 0.309 32.036 31.700 0.046 0.000 0.782 70 N N -0.211 118.656 118.700 0.278 0.000 2.597 70 N HA 0.265 5.082 4.740 0.128 0.000 0.269 70 N C -0.827 174.741 175.510 0.096 0.000 1.204 70 N CA -0.295 52.840 53.050 0.142 0.000 0.947 70 N CB 0.342 38.899 38.487 0.117 0.000 1.258 70 N HN -0.054 nan 8.380 nan 0.000 0.508 71 V N 0.723 120.729 119.914 0.154 0.000 2.924 71 V HA 0.116 4.313 4.120 0.128 0.000 0.300 71 V C -0.045 176.227 176.094 0.297 0.000 1.227 71 V CA -1.182 61.254 62.300 0.227 0.000 0.954 71 V CB 2.123 34.018 31.823 0.120 0.000 1.055 71 V HN 0.011 nan 8.190 nan 0.000 0.429 72 V N 2.802 122.962 119.914 0.410 0.000 2.963 72 V HA 0.514 4.711 4.120 0.128 0.000 0.306 72 V C 0.216 176.560 176.094 0.416 0.000 1.077 72 V CA -0.341 62.172 62.300 0.355 0.000 1.124 72 V CB 0.381 32.383 31.823 0.299 0.000 0.987 72 V HN 0.860 nan 8.190 nan 0.000 0.487 73 R N 3.308 123.984 120.500 0.295 0.000 2.215 73 R HA 0.462 4.879 4.340 0.128 0.000 0.336 73 R C -0.721 175.663 176.300 0.140 0.000 0.996 73 R CA -0.867 55.366 56.100 0.221 0.000 0.847 73 R CB 1.339 31.721 30.300 0.137 0.000 1.127 73 R HN 0.753 nan 8.270 nan 0.000 0.465 74 L N 5.028 126.284 121.223 0.054 0.000 2.600 74 L HA 0.052 4.469 4.340 0.128 0.000 0.278 74 L C 0.729 177.508 176.870 -0.152 0.000 1.139 74 L CA 0.853 55.514 54.840 -0.297 0.000 0.933 74 L CB 0.225 42.076 42.059 -0.347 0.000 1.266 74 L HN 0.752 nan 8.230 nan 0.000 0.471 75 M N 1.536 121.049 119.600 -0.145 0.000 2.447 75 M HA 0.191 4.748 4.480 0.128 0.000 0.266 75 M C 0.264 176.543 176.300 -0.035 0.000 1.120 75 M CA 0.561 55.832 55.300 -0.049 0.000 1.166 75 M CB 0.063 32.653 32.600 -0.016 0.000 1.349 75 M HN 0.542 nan 8.290 nan 0.000 0.463 76 D N -0.536 119.819 120.400 -0.074 0.000 2.570 76 D HA 0.595 5.312 4.640 0.128 0.000 0.244 76 D C -1.653 174.603 176.300 -0.074 0.000 1.178 76 D CA -0.376 53.614 54.000 -0.015 0.000 0.881 76 D CB 3.314 44.181 40.800 0.112 0.000 1.453 76 D HN -0.184 nan 8.370 nan 0.000 0.447 77 V N 0.695 120.594 119.914 -0.025 0.000 2.888 77 V HA 0.484 4.681 4.120 0.128 0.000 0.309 77 V C -0.903 175.198 176.094 0.011 0.000 1.114 77 V CA -0.780 61.499 62.300 -0.034 0.000 0.940 77 V CB 2.021 33.809 31.823 -0.060 0.000 1.021 77 V HN 0.761 nan 8.190 nan 0.000 0.426 78 C N 4.289 123.601 119.300 0.020 0.000 2.505 78 C HA 0.845 5.381 4.460 0.128 0.000 0.342 78 C C 0.373 175.370 174.990 0.012 0.000 1.121 78 C CA -0.186 58.851 59.018 0.031 0.000 1.306 78 C CB 0.194 27.980 27.740 0.075 0.000 1.897 78 C HN 1.188 nan 8.230 nan 0.000 0.446 79 A N 4.317 127.134 122.820 -0.004 0.000 2.302 79 A HA 0.772 5.169 4.320 0.128 0.000 0.285 79 A C 0.907 178.485 177.584 -0.010 0.000 1.105 79 A CA 0.577 52.603 52.037 -0.018 0.000 0.816 79 A CB 0.705 19.686 19.000 -0.031 0.000 1.067 79 A HN 1.248 nan 8.150 nan 0.000 0.489 80 T N -1.649 112.897 114.554 -0.014 0.000 3.451 80 T HA 0.217 4.644 4.350 0.128 0.000 0.201 80 T C 1.026 175.717 174.700 -0.015 0.000 0.965 80 T CA 0.682 62.776 62.100 -0.009 0.000 1.088 80 T CB -0.831 68.037 68.868 0.000 0.000 1.251 80 T HN 0.902 nan 8.240 nan 0.000 0.325 81 S N 1.455 117.145 115.700 -0.016 0.000 2.563 81 S HA 0.177 4.724 4.470 0.128 0.000 0.294 81 S C 0.325 174.911 174.600 -0.023 0.000 1.279 81 S CA -0.202 57.988 58.200 -0.016 0.000 1.069 81 S CB -0.094 63.097 63.200 -0.016 0.000 0.828 81 S HN 0.456 nan 8.310 nan 0.000 0.497 82 R N 2.498 122.988 120.500 -0.017 0.000 2.727 82 R HA 0.117 4.534 4.340 0.128 0.000 0.410 82 R C 0.236 176.528 176.300 -0.012 0.000 1.101 82 R CA -0.201 55.888 56.100 -0.018 0.000 1.045 82 R CB 0.456 30.747 30.300 -0.015 0.000 1.380 82 R HN 0.803 nan 8.270 nan 0.000 0.587 83 T N -2.026 112.521 114.554 -0.010 0.000 2.903 83 T HA -0.011 4.416 4.350 0.128 0.000 0.314 83 T C 0.819 175.516 174.700 -0.004 0.000 1.078 83 T CA -0.330 61.768 62.100 -0.003 0.000 1.114 83 T CB 0.857 69.727 68.868 0.003 0.000 0.987 83 T HN 0.053 nan 8.240 nan 0.000 0.548 84 D N 0.890 121.291 120.400 0.001 0.000 2.393 84 D HA -0.058 4.659 4.640 0.128 0.000 0.220 84 D C 1.540 177.842 176.300 0.004 0.000 0.974 84 D CA 0.999 54.999 54.000 0.001 0.000 0.931 84 D CB -0.060 40.742 40.800 0.004 0.000 0.889 84 D HN 0.714 nan 8.370 nan 0.000 0.512 85 R N -0.787 119.717 120.500 0.007 0.000 2.496 85 R HA 0.191 4.608 4.340 0.128 0.000 0.369 85 R C -0.505 175.803 176.300 0.014 0.000 0.896 85 R CA -0.070 56.041 56.100 0.019 0.000 1.147 85 R CB 0.943 31.264 30.300 0.035 0.000 1.697 85 R HN -0.050 nan 8.270 nan 0.000 0.518 86 E N 0.330 120.522 120.200 -0.015 0.000 2.390 86 E HA 0.398 4.825 4.350 0.128 0.000 0.280 86 E C -1.392 175.163 176.600 -0.075 0.000 0.992 86 E CA -0.729 55.637 56.400 -0.057 0.000 0.790 86 E CB 2.694 32.383 29.700 -0.018 0.000 1.248 86 E HN 0.047 nan 8.360 nan 0.000 0.447 87 I N 1.414 121.907 120.570 -0.127 0.000 2.582 87 I HA 0.386 4.633 4.170 0.128 0.000 0.292 87 I C -0.678 175.371 176.117 -0.114 0.000 1.066 87 I CA -0.904 60.334 61.300 -0.103 0.000 1.053 87 I CB 2.056 39.996 38.000 -0.101 0.000 1.241 87 I HN 0.140 nan 8.210 nan 0.000 0.421 88 K N 5.020 125.379 120.400 -0.069 0.000 2.316 88 K HA 0.514 4.911 4.320 0.128 0.000 0.267 88 K C -1.069 175.504 176.600 -0.045 0.000 1.025 88 K CA -0.582 55.673 56.287 -0.053 0.000 0.896 88 K CB 2.059 34.549 32.500 -0.017 0.000 1.124 88 K HN 0.311 nan 8.250 nan 0.000 0.451 89 V N 3.285 123.160 119.914 -0.065 0.000 2.348 89 V HA 0.114 4.311 4.120 0.128 0.000 0.270 89 V C 0.115 176.200 176.094 -0.015 0.000 1.037 89 V CA -0.615 61.654 62.300 -0.052 0.000 0.872 89 V CB 1.101 32.871 31.823 -0.089 0.000 1.002 89 V HN 0.689 nan 8.190 nan 0.000 0.464 90 T N 7.228 121.791 114.554 0.015 0.000 2.729 90 T HA 0.458 4.885 4.350 0.128 0.000 0.296 90 T C -0.002 174.722 174.700 0.040 0.000 0.928 90 T CA -0.130 62.000 62.100 0.050 0.000 1.045 90 T CB 0.210 69.115 68.868 0.062 0.000 0.902 90 T HN 0.354 nan 8.240 nan 0.000 0.500 91 L N 4.119 125.395 121.223 0.088 0.000 2.265 91 L HA 0.415 4.832 4.340 0.128 0.000 0.288 91 L C -0.120 176.772 176.870 0.037 0.000 1.058 91 L CA -0.861 54.006 54.840 0.044 0.000 0.809 91 L CB 0.985 43.207 42.059 0.272 0.000 1.179 91 L HN 0.332 nan 8.230 nan 0.000 0.429 92 V N 4.669 124.478 119.914 -0.174 0.000 2.364 92 V HA 0.367 4.564 4.120 0.128 0.000 0.272 92 V C -0.086 175.852 176.094 -0.260 0.000 1.036 92 V CA -0.179 62.015 62.300 -0.175 0.000 0.880 92 V CB 0.891 32.547 31.823 -0.279 0.000 0.991 92 V HN 0.392 nan 8.190 nan 0.000 0.460 93 F N 1.713 121.640 119.950 -0.039 0.000 2.572 93 F HA 0.487 5.093 4.527 0.131 0.000 0.342 93 F C 0.630 176.453 175.800 0.039 0.000 1.064 93 F CA -0.965 57.041 58.000 0.009 0.000 1.008 93 F CB 1.111 40.117 39.000 0.010 0.000 1.303 93 F HN 0.401 nan 8.300 nan 0.000 0.492 94 E N 0.212 120.590 120.200 0.295 0.000 2.338 94 E HA 0.074 4.501 4.350 0.128 0.000 0.272 94 E C -1.475 175.277 176.600 0.254 0.000 1.029 94 E CA -0.368 56.163 56.400 0.219 0.000 0.872 94 E CB 0.556 30.361 29.700 0.176 0.000 1.015 94 E HN 0.567 nan 8.360 nan 0.000 0.417 95 H N 3.497 122.656 119.070 0.148 0.000 2.541 95 H HA 0.325 4.963 4.556 0.137 0.000 0.316 95 H C -1.263 174.132 175.328 0.111 0.000 1.043 95 H CA -0.585 55.539 56.048 0.126 0.000 1.232 95 H CB 0.725 30.582 29.762 0.158 0.000 1.406 95 H HN 0.191 nan 8.280 nan 0.000 0.469 96 V N 5.249 124.912 119.914 -0.417 0.000 2.567 96 V HA 0.016 4.213 4.120 0.128 0.000 0.289 96 V C 0.938 176.532 176.094 -0.833 0.000 1.049 96 V CA -0.052 61.984 62.300 -0.439 0.000 0.969 96 V CB 1.645 33.347 31.823 -0.202 0.000 0.995 96 V HN 0.944 nan 8.190 nan 0.000 0.471 97 D N 2.017 122.118 120.400 -0.498 0.000 2.162 97 D HA -0.032 4.685 4.640 0.128 0.000 0.203 97 D C 0.860 177.084 176.300 -0.128 0.000 0.967 97 D CA 0.829 54.657 54.000 -0.287 0.000 0.840 97 D CB 0.365 41.119 40.800 -0.077 0.000 0.972 97 D HN 0.742 nan 8.370 nan 0.000 0.482 98 Q N 0.701 120.437 119.800 -0.106 0.000 2.331 98 Q HA 0.335 4.752 4.340 0.128 0.000 0.267 98 Q C -1.047 174.917 176.000 -0.060 0.000 1.006 98 Q CA -0.955 54.823 55.803 -0.041 0.000 0.818 98 Q CB 1.951 30.702 28.738 0.022 0.000 1.276 98 Q HN 0.077 nan 8.270 nan 0.000 0.450 99 D N 1.716 122.094 120.400 -0.036 0.000 2.440 99 D HA 0.019 4.735 4.640 0.128 0.000 0.269 99 D C 0.741 177.033 176.300 -0.013 0.000 1.249 99 D CA -0.737 53.235 54.000 -0.046 0.000 1.055 99 D CB 0.591 41.367 40.800 -0.041 0.000 1.104 99 D HN 0.430 nan 8.370 nan 0.000 0.561 100 L N -0.139 121.066 121.223 -0.030 0.000 1.988 100 L HA -0.006 4.411 4.340 0.128 0.000 0.207 100 L C 2.505 179.414 176.870 0.065 0.000 1.071 100 L CA 1.795 56.642 54.840 0.011 0.000 0.744 100 L CB -1.081 40.938 42.059 -0.067 0.000 0.893 100 L HN 0.621 nan 8.230 nan 0.000 0.433 101 R N -1.103 119.413 120.500 0.027 0.000 2.133 101 R HA -0.236 4.181 4.340 0.128 0.000 0.245 101 R C 2.029 178.354 176.300 0.041 0.000 1.137 101 R CA 2.699 58.821 56.100 0.038 0.000 0.947 101 R CB -0.681 29.646 30.300 0.045 0.000 0.865 101 R HN 0.538 nan 8.270 nan 0.000 0.437 102 T N -0.628 113.955 114.554 0.048 0.000 2.746 102 T HA -0.196 4.231 4.350 0.128 0.000 0.267 102 T C 1.403 176.142 174.700 0.065 0.000 1.039 102 T CA 1.488 63.616 62.100 0.046 0.000 1.142 102 T CB -0.492 68.402 68.868 0.044 0.000 0.866 102 T HN 0.410 nan 8.240 nan 0.000 0.444 103 Y N 1.593 121.874 120.300 -0.031 0.000 2.421 103 Y HA 0.043 4.581 4.550 -0.021 0.000 0.292 103 Y C 1.688 177.568 175.900 -0.033 0.000 1.136 103 Y CA 0.705 58.786 58.100 -0.032 0.000 1.255 103 Y CB -0.355 38.081 38.460 -0.039 0.000 0.991 103 Y HN 0.118 nan 8.280 nan 0.000 0.552 104 L N -0.867 120.330 121.223 -0.044 0.000 2.202 104 L HA -0.043 4.374 4.340 0.128 0.000 0.205 104 L C 2.051 178.850 176.870 -0.119 0.000 1.083 104 L CA 0.798 55.571 54.840 -0.112 0.000 0.790 104 L CB -0.655 41.382 42.059 -0.036 0.000 0.942 104 L HN -0.032 nan 8.230 nan 0.000 0.452 105 D N 0.916 121.273 120.400 -0.072 0.000 2.182 105 D HA -0.213 4.504 4.640 0.128 0.000 0.193 105 D C 1.918 178.165 176.300 -0.088 0.000 0.999 105 D CA 1.209 55.173 54.000 -0.059 0.000 0.850 105 D CB -0.317 40.463 40.800 -0.032 0.000 0.994 105 D HN 0.124 nan 8.370 nan 0.000 0.450 106 K N 0.632 120.972 120.400 -0.099 0.000 2.063 106 K HA -0.261 4.136 4.320 0.128 0.000 0.225 106 K C 0.833 177.351 176.600 -0.137 0.000 0.954 106 K CA 1.533 57.747 56.287 -0.121 0.000 0.988 106 K CB -0.860 31.533 32.500 -0.178 0.000 0.842 106 K HN 0.289 nan 8.250 nan 0.000 0.475 107 A N 2.893 125.588 122.820 -0.209 0.000 2.494 107 A HA -0.055 4.342 4.320 0.128 0.000 0.291 107 A C -2.074 175.449 177.584 -0.102 0.000 0.951 107 A CA -0.470 51.458 52.037 -0.181 0.000 1.099 107 A CB -0.930 17.949 19.000 -0.202 0.000 0.783 107 A HN 0.198 nan 8.150 nan 0.000 0.433 108 P HA -0.107 nan 4.420 nan 0.000 0.250 108 P C -2.195 175.081 177.300 -0.039 0.000 1.095 108 P CA -0.045 63.025 63.100 -0.050 0.000 0.774 108 P CB -0.541 31.134 31.700 -0.042 0.000 0.678 109 P HA 0.008 nan 4.420 nan 0.000 0.266 109 P C -1.475 175.816 177.300 -0.015 0.000 1.195 109 P CA -0.879 62.207 63.100 -0.023 0.000 0.768 109 P CB -0.236 31.451 31.700 -0.021 0.000 0.838 110 P HA 0.087 nan 4.420 nan 0.000 0.249 110 P C 0.478 177.778 177.300 0.000 0.000 1.241 110 P CA 0.399 63.497 63.100 -0.003 0.000 0.781 110 P CB -0.274 31.430 31.700 0.007 0.000 1.088 111 G N 0.029 108.822 108.800 -0.012 0.000 2.734 111 G HA2 -0.134 3.903 3.960 0.128 0.000 0.277 111 G HA3 -0.134 3.903 3.960 0.128 0.000 0.277 111 G C -0.439 174.457 174.900 -0.007 0.000 1.099 111 G CA -0.281 44.801 45.100 -0.029 0.000 1.218 111 G HN 0.323 nan 8.290 nan 0.000 0.554 112 L N 0.200 121.423 121.223 0.001 0.000 3.223 112 L HA 0.584 5.001 4.340 0.128 0.000 0.228 112 L C -0.821 176.061 176.870 0.021 0.000 1.946 112 L CA -0.897 53.963 54.840 0.033 0.000 1.946 112 L CB -0.304 41.804 42.059 0.082 0.000 1.990 112 L HN 0.179 nan 8.230 nan 0.000 0.553 113 P HA 0.113 nan 4.420 nan 0.000 0.213 113 P C 0.303 177.670 177.300 0.111 0.000 1.176 113 P CA 1.852 64.992 63.100 0.066 0.000 0.894 113 P CB 0.833 32.562 31.700 0.048 0.000 0.771 114 A N -1.666 121.217 122.820 0.105 0.000 2.557 114 A HA 0.001 4.398 4.320 0.128 0.000 0.183 114 A C 1.257 178.912 177.584 0.119 0.000 1.851 114 A CA 0.034 52.162 52.037 0.152 0.000 1.521 114 A CB -1.180 17.922 19.000 0.169 0.000 1.343 114 A HN 0.080 nan 8.150 nan 0.000 0.335 115 E N 1.390 121.637 120.200 0.079 0.000 2.482 115 E HA 0.156 4.583 4.350 0.128 0.000 0.200 115 E C 1.077 177.718 176.600 0.067 0.000 1.147 115 E CA 1.298 57.736 56.400 0.064 0.000 0.912 115 E CB -0.289 29.436 29.700 0.042 0.000 0.938 115 E HN 0.622 nan 8.360 nan 0.000 0.519 116 T N -1.293 113.306 114.554 0.075 0.000 3.058 116 T HA 0.245 4.672 4.350 0.128 0.000 0.247 116 T C 1.754 176.503 174.700 0.082 0.000 0.987 116 T CA -0.214 61.935 62.100 0.082 0.000 1.062 116 T CB 0.186 69.101 68.868 0.080 0.000 1.048 116 T HN 0.061 nan 8.240 nan 0.000 0.468 117 I N 1.598 122.210 120.570 0.070 0.000 2.133 117 I HA -0.158 4.089 4.170 0.128 0.000 0.238 117 I C 2.460 178.656 176.117 0.131 0.000 1.074 117 I CA 1.318 62.654 61.300 0.059 0.000 1.342 117 I CB -0.248 37.743 38.000 -0.016 0.000 1.053 117 I HN 0.141 nan 8.210 nan 0.000 0.404 118 K N 0.322 120.839 120.400 0.195 0.000 2.127 118 K HA -0.286 4.111 4.320 0.128 0.000 0.208 118 K C 1.664 178.349 176.600 0.142 0.000 1.047 118 K CA 1.947 58.376 56.287 0.238 0.000 0.927 118 K CB -0.419 32.200 32.500 0.199 0.000 0.716 118 K HN 0.548 nan 8.250 nan 0.000 0.450 119 D N 0.380 120.841 120.400 0.101 0.000 2.327 119 D HA -0.082 4.635 4.640 0.128 0.000 0.205 119 D C 1.703 178.043 176.300 0.065 0.000 0.989 119 D CA 0.357 54.400 54.000 0.072 0.000 0.873 119 D CB 0.319 41.155 40.800 0.059 0.000 0.955 119 D HN 0.014 nan 8.370 nan 0.000 0.515 120 L N 0.552 121.815 121.223 0.067 0.000 2.209 120 L HA 0.076 4.493 4.340 0.128 0.000 0.207 120 L C 2.365 179.288 176.870 0.088 0.000 1.094 120 L CA 0.669 55.542 54.840 0.054 0.000 0.790 120 L CB -0.486 41.591 42.059 0.030 0.000 0.932 120 L HN 0.048 nan 8.230 nan 0.000 0.447 121 M N -1.347 118.302 119.600 0.081 0.000 2.476 121 M HA -0.082 4.475 4.480 0.128 0.000 0.262 121 M C 2.221 178.551 176.300 0.050 0.000 1.079 121 M CA 1.085 56.428 55.300 0.072 0.000 1.104 121 M CB -0.833 31.729 32.600 -0.064 0.000 1.409 121 M HN 0.151 nan 8.290 nan 0.000 0.467 122 R N -0.179 120.355 120.500 0.056 0.000 2.055 122 R HA -0.013 4.404 4.340 0.128 0.000 0.221 122 R C 2.180 178.504 176.300 0.041 0.000 1.154 122 R CA 0.970 57.090 56.100 0.032 0.000 0.975 122 R CB 0.029 30.355 30.300 0.043 0.000 0.869 122 R HN 0.352 nan 8.270 nan 0.000 0.437 123 Q N -0.470 119.370 119.800 0.067 0.000 2.152 123 Q HA -0.236 4.181 4.340 0.128 0.000 0.206 123 Q C 1.870 177.936 176.000 0.111 0.000 0.985 123 Q CA 1.774 57.625 55.803 0.081 0.000 0.863 123 Q CB -0.246 28.535 28.738 0.070 0.000 0.904 123 Q HN 0.277 nan 8.270 nan 0.000 0.422 124 F N 1.162 121.083 119.950 -0.049 0.000 2.102 124 F HA -0.160 4.451 4.527 0.141 0.000 0.298 124 F C 1.764 177.510 175.800 -0.090 0.000 1.105 124 F CA 1.265 59.220 58.000 -0.075 0.000 1.239 124 F CB -0.380 38.562 39.000 -0.096 0.000 0.991 124 F HN -0.034 nan 8.300 nan 0.000 0.474 125 L N -0.225 120.804 121.223 -0.323 0.000 2.275 125 L HA -0.137 4.280 4.340 0.128 0.000 0.215 125 L C 2.643 179.362 176.870 -0.253 0.000 1.119 125 L CA 0.797 55.377 54.840 -0.433 0.000 0.790 125 L CB -0.460 41.427 42.059 -0.287 0.000 0.919 125 L HN 0.121 nan 8.230 nan 0.000 0.443 126 R N -0.210 120.225 120.500 -0.109 0.000 2.061 126 R HA -0.090 4.327 4.340 0.128 0.000 0.230 126 R C 2.287 178.538 176.300 -0.083 0.000 1.140 126 R CA 1.387 57.488 56.100 0.001 0.000 0.940 126 R CB -0.819 29.556 30.300 0.124 0.000 0.839 126 R HN 0.353 nan 8.270 nan 0.000 0.429 127 G N 1.348 110.054 108.800 -0.156 0.000 2.501 127 G HA2 -0.203 3.834 3.960 0.128 0.000 0.220 127 G HA3 -0.203 3.834 3.960 0.128 0.000 0.220 127 G C 1.293 176.058 174.900 -0.225 0.000 1.114 127 G CA 0.166 45.101 45.100 -0.274 0.000 0.757 127 G HN 0.122 nan 8.290 nan 0.000 0.559 128 L N 0.214 121.260 121.223 -0.295 0.000 2.249 128 L HA 0.127 4.544 4.340 0.128 0.000 0.207 128 L C 1.990 178.564 176.870 -0.494 0.000 1.090 128 L CA 1.739 56.330 54.840 -0.415 0.000 0.802 128 L CB -0.193 41.484 42.059 -0.638 0.000 0.947 128 L HN 0.180 nan 8.230 nan 0.000 0.453 129 D N -0.593 119.622 120.400 -0.308 0.000 2.137 129 D HA -0.232 4.485 4.640 0.128 0.000 0.202 129 D C 2.044 178.316 176.300 -0.047 0.000 0.970 129 D CA 0.746 54.637 54.000 -0.181 0.000 0.837 129 D CB -0.097 40.684 40.800 -0.030 0.000 0.981 129 D HN 0.231 nan 8.370 nan 0.000 0.475 130 F N 1.061 120.887 119.950 -0.207 0.000 2.043 130 F HA -0.201 4.401 4.527 0.126 0.000 0.297 130 F C 1.810 177.464 175.800 -0.243 0.000 1.121 130 F CA 1.194 59.054 58.000 -0.233 0.000 1.199 130 F CB -0.903 37.849 39.000 -0.413 0.000 0.968 130 F HN -0.016 nan 8.300 nan 0.000 0.478 131 L N 0.614 121.540 121.223 -0.495 0.000 2.013 131 L HA -0.293 4.124 4.340 0.128 0.000 0.212 131 L C 2.701 179.449 176.870 -0.203 0.000 1.073 131 L CA 2.231 56.779 54.840 -0.487 0.000 0.753 131 L CB -1.766 40.147 42.059 -0.242 0.000 0.890 131 L HN 0.353 nan 8.230 nan 0.000 0.432 132 H N -1.542 117.384 119.070 -0.241 0.000 2.456 132 H HA -0.068 4.565 4.556 0.129 0.000 0.296 132 H C 2.067 177.300 175.328 -0.157 0.000 1.079 132 H CA 0.588 56.539 56.048 -0.160 0.000 1.322 132 H CB 0.192 29.892 29.762 -0.103 0.000 1.388 132 H HN 0.419 nan 8.280 nan 0.000 0.538 133 A N 1.483 124.267 122.820 -0.059 0.000 1.930 133 A HA -0.155 4.242 4.320 0.128 0.000 0.217 133 A C 1.550 179.044 177.584 -0.149 0.000 1.175 133 A CA 1.345 53.328 52.037 -0.089 0.000 0.627 133 A CB -0.119 18.848 19.000 -0.055 0.000 0.815 133 A HN 0.329 nan 8.150 nan 0.000 0.443 134 N N -1.180 117.355 118.700 -0.275 0.000 2.346 134 N HA 0.199 5.016 4.740 0.128 0.000 0.225 134 N C -0.193 175.215 175.510 -0.170 0.000 1.144 134 N CA 0.193 53.087 53.050 -0.259 0.000 0.837 134 N CB -0.602 37.615 38.487 -0.449 0.000 1.069 134 N HN 0.331 nan 8.380 nan 0.000 0.487 135 C N 0.761 119.981 119.300 -0.132 0.000 4.167 135 C HA -0.191 4.346 4.460 0.128 0.000 0.302 135 C C 0.185 175.110 174.990 -0.108 0.000 1.384 135 C CA -0.199 58.757 59.018 -0.104 0.000 2.041 135 C CB -2.522 25.181 27.740 -0.061 0.000 1.303 135 C HN 0.400 nan 8.230 nan 0.000 0.718 136 I N -0.037 120.441 120.570 -0.153 0.000 2.509 136 I HA 0.601 4.848 4.170 0.128 0.000 0.293 136 I C 0.068 176.082 176.117 -0.172 0.000 1.020 136 I CA -0.533 60.693 61.300 -0.124 0.000 1.088 136 I CB 1.673 39.585 38.000 -0.147 0.000 1.267 136 I HN -0.052 nan 8.210 nan 0.000 0.430 137 V N 5.004 124.816 119.914 -0.170 0.000 2.715 137 V HA 0.209 4.406 4.120 0.128 0.000 0.310 137 V C 0.428 176.470 176.094 -0.088 0.000 1.054 137 V CA -0.337 61.815 62.300 -0.247 0.000 0.928 137 V CB 1.904 33.428 31.823 -0.498 0.000 1.007 137 V HN 0.772 nan 8.190 nan 0.000 0.437 138 H N 3.129 122.180 119.070 -0.032 0.000 2.344 138 H HA 0.113 4.747 4.556 0.130 0.000 0.307 138 H C 2.013 177.358 175.328 0.029 0.000 1.057 138 H CA 1.620 57.712 56.048 0.074 0.000 1.373 138 H CB 0.214 30.064 29.762 0.146 0.000 1.421 138 H HN 0.686 nan 8.280 nan 0.000 0.532 139 R N -0.799 119.791 120.500 0.151 0.000 3.872 139 R HA -0.228 4.189 4.340 0.128 0.000 0.377 139 R C -0.684 175.738 176.300 0.204 0.000 0.628 139 R CA 1.855 58.001 56.100 0.077 0.000 1.612 139 R CB -1.724 28.538 30.300 -0.064 0.000 2.008 139 R HN 0.464 nan 8.270 nan 0.000 0.414 140 D N 0.691 121.300 120.400 0.348 0.000 2.943 140 D HA 0.233 4.950 4.640 0.128 0.000 0.347 140 D C -1.230 175.293 176.300 0.372 0.000 1.305 140 D CA -0.413 53.763 54.000 0.293 0.000 0.870 140 D CB 0.436 41.338 40.800 0.170 0.000 1.081 140 D HN 0.150 nan 8.370 nan 0.000 0.492 141 L N 1.849 123.195 121.223 0.205 0.000 2.315 141 L HA 0.378 4.795 4.340 0.128 0.000 0.283 141 L C -0.238 176.489 176.870 -0.239 0.000 1.089 141 L CA 0.498 55.252 54.840 -0.143 0.000 0.833 141 L CB 0.142 42.127 42.059 -0.124 0.000 1.170 141 L HN 0.013 nan 8.230 nan 0.000 0.442 142 K N 5.928 126.172 120.400 -0.261 0.000 2.480 142 K HA 0.525 4.922 4.320 0.128 0.000 0.258 142 K C -2.080 174.345 176.600 -0.292 0.000 0.990 142 K CA -1.418 54.643 56.287 -0.377 0.000 0.857 142 K CB 1.956 34.347 32.500 -0.180 0.000 1.384 142 K HN 0.183 nan 8.250 nan 0.000 0.446 143 P HA -0.050 nan 4.420 nan 0.000 0.227 143 P C 0.286 177.533 177.300 -0.088 0.000 1.161 143 P CA 1.050 64.054 63.100 -0.161 0.000 0.788 143 P CB 0.436 32.085 31.700 -0.085 0.000 0.822 144 E N 0.215 120.378 120.200 -0.062 0.000 2.130 144 E HA -0.171 4.256 4.350 0.128 0.000 0.196 144 E C 1.899 178.458 176.600 -0.068 0.000 0.998 144 E CA 1.301 57.669 56.400 -0.052 0.000 0.806 144 E CB -0.639 29.027 29.700 -0.056 0.000 0.738 144 E HN 0.297 nan 8.360 nan 0.000 0.459 145 N N 0.257 118.909 118.700 -0.080 0.000 2.124 145 N HA -0.022 4.795 4.740 0.128 0.000 0.189 145 N C 0.738 176.206 175.510 -0.070 0.000 1.050 145 N CA 0.434 53.448 53.050 -0.061 0.000 0.848 145 N CB -0.389 38.083 38.487 -0.025 0.000 1.027 145 N HN 0.148 nan 8.380 nan 0.000 0.435 146 I N 3.611 124.115 120.570 -0.110 0.000 3.741 146 I HA -0.143 4.104 4.170 0.128 0.000 0.340 146 I C 0.134 176.191 176.117 -0.101 0.000 1.079 146 I CA 0.125 61.355 61.300 -0.116 0.000 2.874 146 I CB -1.348 36.506 38.000 -0.244 0.000 1.884 146 I HN 0.057 nan 8.210 nan 0.000 1.362 147 L N 3.842 125.022 121.223 -0.071 0.000 2.483 147 L HA 0.201 4.618 4.340 0.128 0.000 0.275 147 L C 0.146 176.946 176.870 -0.117 0.000 1.220 147 L CA -0.069 54.718 54.840 -0.089 0.000 0.833 147 L CB 0.407 42.419 42.059 -0.079 0.000 1.102 147 L HN 0.101 nan 8.230 nan 0.000 0.490 148 V N 0.907 120.718 119.914 -0.172 0.000 2.577 148 V HA 0.199 4.396 4.120 0.128 0.000 0.303 148 V C 0.197 176.166 176.094 -0.208 0.000 1.042 148 V CA -0.594 61.559 62.300 -0.245 0.000 0.872 148 V CB 1.910 33.438 31.823 -0.493 0.000 0.998 148 V HN 0.850 nan 8.190 nan 0.000 0.423 149 T N 2.446 116.914 114.554 -0.143 0.000 2.898 149 T HA 0.113 4.540 4.350 0.128 0.000 0.301 149 T C 0.935 175.586 174.700 -0.081 0.000 1.049 149 T CA 0.178 62.225 62.100 -0.087 0.000 1.095 149 T CB 0.676 69.523 68.868 -0.036 0.000 0.976 149 T HN 1.024 nan 8.240 nan 0.000 0.539 150 S N 2.775 118.457 115.700 -0.030 0.000 4.027 150 S HA 0.346 4.893 4.470 0.128 0.000 0.188 150 S C 1.116 175.724 174.600 0.014 0.000 1.230 150 S CA -0.176 58.029 58.200 0.007 0.000 0.920 150 S CB -0.678 62.541 63.200 0.032 0.000 1.577 150 S HN 1.069 nan 8.310 nan 0.000 0.445 151 G N -0.347 108.451 108.800 -0.004 0.000 4.476 151 G HA2 0.434 4.471 3.960 0.128 0.000 0.169 151 G HA3 0.434 4.471 3.960 0.128 0.000 0.169 151 G C 0.667 175.562 174.900 -0.007 0.000 0.802 151 G CA -0.046 45.058 45.100 0.006 0.000 0.782 151 G HN 1.615 nan 8.290 nan 0.000 0.461 152 G N -0.324 108.447 108.800 -0.047 0.000 2.179 152 G HA2 -0.136 3.901 3.960 0.128 0.000 0.220 152 G HA3 -0.136 3.901 3.960 0.128 0.000 0.220 152 G C 0.135 174.992 174.900 -0.072 0.000 0.990 152 G CA 0.418 45.480 45.100 -0.065 0.000 0.646 152 G HN 1.061 nan 8.290 nan 0.000 0.517 153 T N 1.881 116.399 114.554 -0.060 0.000 2.728 153 T HA 0.529 4.956 4.350 0.128 0.000 0.296 153 T C 0.750 175.420 174.700 -0.050 0.000 0.940 153 T CA 0.245 62.326 62.100 -0.032 0.000 1.013 153 T CB 1.902 70.770 68.868 0.000 0.000 0.912 153 T HN 1.429 nan 8.240 nan 0.000 0.484 154 V N 2.123 122.016 119.914 -0.035 0.000 2.715 154 V HA 0.483 4.680 4.120 0.128 0.000 0.299 154 V C -0.219 175.893 176.094 0.029 0.000 1.054 154 V CA -0.250 62.033 62.300 -0.028 0.000 1.077 154 V CB 0.405 32.229 31.823 0.002 0.000 0.972 154 V HN 0.800 nan 8.190 nan 0.000 0.484 155 K N 5.184 125.605 120.400 0.035 0.000 2.705 155 K HA 0.440 4.837 4.320 0.128 0.000 0.238 155 K C -1.241 175.437 176.600 0.131 0.000 0.996 155 K CA -0.774 55.568 56.287 0.091 0.000 1.007 155 K CB 1.546 34.094 32.500 0.081 0.000 1.206 155 K HN 0.610 nan 8.250 nan 0.000 0.488 156 L N 1.606 122.946 121.223 0.194 0.000 2.517 156 L HA -0.120 4.297 4.340 0.128 0.000 0.294 156 L C 1.295 178.379 176.870 0.357 0.000 1.264 156 L CA 0.952 55.957 54.840 0.274 0.000 0.839 156 L CB 0.391 42.643 42.059 0.321 0.000 1.098 156 L HN 0.862 nan 8.230 nan 0.000 0.525 157 A N 0.684 123.663 122.820 0.265 0.000 2.042 157 A HA 0.268 4.664 4.320 0.128 0.000 0.204 157 A C -0.013 177.367 177.584 -0.340 0.000 1.712 157 A CA 0.173 52.207 52.037 -0.005 0.000 0.890 157 A CB 0.178 19.176 19.000 -0.003 0.000 1.176 157 A HN 0.627 nan 8.150 nan 0.000 0.573 158 D N 0.592 120.874 120.400 -0.197 0.000 2.468 158 D HA 0.465 5.182 4.640 0.128 0.000 0.272 158 D C -1.204 174.711 176.300 -0.642 0.000 1.221 158 D CA -0.226 53.465 54.000 -0.515 0.000 0.860 158 D CB 0.295 40.954 40.800 -0.236 0.000 1.190 158 D HN 0.258 nan 8.370 nan 0.000 0.509 159 F N -1.079 118.737 119.950 -0.223 0.000 2.377 159 F HA 0.602 5.204 4.527 0.125 0.000 0.328 159 F C 1.728 177.408 175.800 -0.200 0.000 1.094 159 F CA -1.110 56.675 58.000 -0.358 0.000 1.093 159 F CB 0.654 39.642 39.000 -0.020 0.000 1.214 159 F HN 0.228 nan 8.300 nan 0.000 0.518 160 G N 1.203 110.029 108.800 0.044 0.000 2.249 160 G HA2 -0.360 3.677 3.960 0.128 0.000 0.269 160 G HA3 -0.360 3.677 3.960 0.128 0.000 0.269 160 G C 0.899 175.835 174.900 0.060 0.000 0.979 160 G CA 0.859 46.025 45.100 0.108 0.000 0.644 160 G HN 0.739 nan 8.290 nan 0.000 0.546 161 L N 0.147 121.312 121.223 -0.096 0.000 2.353 161 L HA 0.049 4.466 4.340 0.128 0.000 0.220 161 L C 3.236 180.081 176.870 -0.042 0.000 1.133 161 L CA 1.210 55.942 54.840 -0.180 0.000 0.798 161 L CB -0.536 41.134 42.059 -0.648 0.000 0.922 161 L HN 0.432 nan 8.230 nan 0.000 0.445 162 A N 0.618 123.494 122.820 0.094 0.000 1.917 162 A HA -0.246 4.151 4.320 0.128 0.000 0.219 162 A C 2.354 180.055 177.584 0.196 0.000 1.182 162 A CA 1.751 53.957 52.037 0.280 0.000 0.633 162 A CB -0.437 18.791 19.000 0.381 0.000 0.819 162 A HN 0.402 nan 8.150 nan 0.000 0.448 163 R N -1.316 119.261 120.500 0.127 0.000 2.276 163 R HA 0.134 4.551 4.340 0.128 0.000 0.203 163 R C 1.414 177.738 176.300 0.041 0.000 1.017 163 R CA 0.761 56.885 56.100 0.040 0.000 1.010 163 R CB -0.205 30.100 30.300 0.009 0.000 0.900 163 R HN 0.539 nan 8.270 nan 0.000 0.469 164 I N -1.303 119.305 120.570 0.062 0.000 2.429 164 I HA -0.144 4.103 4.170 0.128 0.000 0.247 164 I C 1.132 177.223 176.117 -0.044 0.000 1.099 164 I CA 1.080 62.364 61.300 -0.026 0.000 1.422 164 I CB -0.070 37.877 38.000 -0.089 0.000 1.112 164 I HN -0.007 nan 8.210 nan 0.000 0.430 165 Y N 1.256 121.579 120.300 0.039 0.000 2.553 165 Y HA -0.058 4.570 4.550 0.130 0.000 0.303 165 Y C 2.584 178.569 175.900 0.141 0.000 1.194 165 Y CA 0.444 58.615 58.100 0.118 0.000 1.305 165 Y CB -0.852 37.734 38.460 0.211 0.000 1.045 165 Y HN 0.198 nan 8.280 nan 0.000 0.514 166 S N -0.926 114.895 115.700 0.201 0.000 2.392 166 S HA -0.357 4.190 4.470 0.128 0.000 0.232 166 S C 1.847 176.537 174.600 0.151 0.000 1.041 166 S CA 1.703 59.988 58.200 0.142 0.000 1.026 166 S CB -1.010 62.236 63.200 0.076 0.000 0.845 166 S HN 0.622 nan 8.310 nan 0.000 0.465 167 Y N 2.137 122.455 120.300 0.029 0.000 2.117 167 Y HA -0.063 4.563 4.550 0.128 0.000 0.277 167 Y C 2.907 178.833 175.900 0.044 0.000 1.104 167 Y CA 1.859 59.970 58.100 0.017 0.000 1.089 167 Y CB -1.055 37.397 38.460 -0.013 0.000 0.999 167 Y HN 0.309 nan 8.280 nan 0.000 0.480 168 Q N -0.147 119.952 119.800 0.497 0.000 2.234 168 Q HA -0.222 4.195 4.340 0.128 0.000 0.206 168 Q C 2.036 178.154 176.000 0.196 0.000 0.980 168 Q CA 2.080 58.101 55.803 0.363 0.000 0.869 168 Q CB -0.195 28.754 28.738 0.352 0.000 0.912 168 Q HN 0.640 nan 8.270 nan 0.000 0.436 169 M N -0.279 119.446 119.600 0.207 0.000 2.476 169 M HA 0.026 4.583 4.480 0.128 0.000 0.262 169 M C 0.807 177.133 176.300 0.043 0.000 1.079 169 M CA 0.562 55.941 55.300 0.132 0.000 1.104 169 M CB 0.186 32.883 32.600 0.162 0.000 1.409 169 M HN 0.169 nan 8.290 nan 0.000 0.467 178 L N 1.716 122.911 121.223 -0.046 0.000 2.675 178 L HA 0.136 4.553 4.340 0.128 0.000 0.238 178 L C 1.423 178.425 176.870 0.219 0.000 1.155 178 L CA 1.027 55.924 54.840 0.094 0.000 0.881 178 L CB -0.958 41.158 42.059 0.095 0.000 1.008 178 L HN 0.718 nan 8.230 nan 0.000 0.443 179 W N -0.586 120.690 121.300 -0.041 0.000 2.325 179 W HA -0.227 4.506 4.660 0.121 0.000 0.299 179 W C 2.008 178.323 176.519 -0.340 0.000 1.215 179 W CA 1.125 58.309 57.345 -0.269 0.000 1.244 179 W CB -0.986 28.163 29.460 -0.519 0.000 1.140 179 W HN 0.297 nan 8.180 nan 0.000 0.523 180 Y N -1.912 118.602 120.300 0.357 0.000 2.430 180 Y HA 0.256 4.883 4.550 0.128 0.000 0.254 180 Y C 1.161 177.259 175.900 0.331 0.000 1.088 180 Y CA -0.753 57.547 58.100 0.332 0.000 1.267 180 Y CB -0.500 38.120 38.460 0.267 0.000 1.204 180 Y HN -0.415 nan 8.280 nan 0.000 0.515 181 R N 1.631 122.331 120.500 0.334 0.000 2.566 181 R HA 0.206 4.622 4.340 0.128 0.000 0.273 181 R C 0.469 176.789 176.300 0.035 0.000 0.981 181 R CA 0.279 56.490 56.100 0.185 0.000 1.091 181 R CB 0.264 30.625 30.300 0.101 0.000 0.924 181 R HN 0.201 nan 8.270 nan 0.000 0.411 182 A N 5.547 128.289 122.820 -0.130 0.000 2.327 182 A HA 0.225 4.622 4.320 0.128 0.000 0.255 182 A C -1.351 175.854 177.584 -0.633 0.000 1.099 182 A CA -1.283 50.307 52.037 -0.746 0.000 0.801 182 A CB -0.104 18.649 19.000 -0.411 0.000 1.062 182 A HN 0.571 nan 8.150 nan 0.000 0.496 183 P HA -0.149 nan 4.420 nan 0.000 0.219 183 P C 0.660 177.824 177.300 -0.225 0.000 1.146 183 P CA 1.423 64.268 63.100 -0.426 0.000 0.808 183 P CB 0.137 31.659 31.700 -0.296 0.000 0.779 184 E N -0.219 119.811 120.200 -0.283 0.000 2.051 184 E HA -0.077 4.350 4.350 0.128 0.000 0.192 184 E C 0.885 177.424 176.600 -0.103 0.000 0.991 184 E CA 0.701 56.984 56.400 -0.194 0.000 0.799 184 E CB -0.894 28.684 29.700 -0.202 0.000 0.748 184 E HN 0.108 nan 8.360 nan 0.000 0.449 185 V N 0.977 120.838 119.914 -0.088 0.000 2.904 185 V HA 0.044 4.241 4.120 0.128 0.000 0.305 185 V C 0.710 176.788 176.094 -0.027 0.000 1.067 185 V CA -0.320 61.963 62.300 -0.028 0.000 1.044 185 V CB 1.247 33.073 31.823 0.004 0.000 1.050 185 V HN 0.087 nan 8.190 nan 0.000 0.475 186 L N 2.275 123.503 121.223 0.009 0.000 2.629 186 L HA 0.250 4.667 4.340 0.128 0.000 0.230 186 L C 1.673 178.563 176.870 0.035 0.000 1.151 186 L CA 0.691 55.545 54.840 0.024 0.000 0.924 186 L CB -0.750 41.328 42.059 0.032 0.000 1.137 186 L HN 0.569 nan 8.230 nan 0.000 0.457 187 L N -0.832 120.417 121.223 0.044 0.000 2.211 187 L HA -0.349 4.068 4.340 0.128 0.000 0.216 187 L C 1.804 178.726 176.870 0.087 0.000 1.092 187 L CA 1.794 56.691 54.840 0.095 0.000 0.767 187 L CB 0.241 42.385 42.059 0.142 0.000 0.894 187 L HN 0.576 nan 8.230 nan 0.000 0.437 188 Q N -3.652 116.164 119.800 0.027 0.000 1.915 188 Q HA 0.128 4.545 4.340 0.128 0.000 0.153 188 Q C 0.994 176.995 176.000 0.001 0.000 0.480 188 Q CA 0.596 56.396 55.803 -0.004 0.000 0.723 188 Q CB 1.089 29.781 28.738 -0.077 0.000 0.940 188 Q HN 0.118 nan 8.270 nan 0.000 0.357 189 S N -1.671 114.026 115.700 -0.005 0.000 4.054 189 S HA -0.034 4.512 4.470 0.128 0.000 0.092 189 S C 0.731 175.363 174.600 0.053 0.000 0.837 189 S CA 0.673 58.890 58.200 0.027 0.000 1.266 189 S CB -0.644 62.569 63.200 0.020 0.000 0.808 189 S HN 0.365 nan 8.310 nan 0.000 0.746 190 T N 0.854 115.412 114.554 0.007 0.000 2.719 190 T HA -0.341 4.086 4.350 0.128 0.000 0.254 190 T C 0.756 175.525 174.700 0.116 0.000 1.106 190 T CA 2.564 64.670 62.100 0.009 0.000 1.146 190 T CB -0.754 68.076 68.868 -0.064 0.000 0.839 190 T HN 1.006 nan 8.240 nan 0.000 0.473 191 Y N -0.049 120.230 120.300 -0.034 0.000 3.978 191 Y HA -0.259 4.369 4.550 0.129 0.000 0.219 191 Y C 0.793 176.672 175.900 -0.035 0.000 1.153 191 Y CA -0.067 58.021 58.100 -0.019 0.000 1.718 191 Y CB -1.531 36.923 38.460 -0.011 0.000 1.541 191 Y HN 0.524 nan 8.280 nan 0.000 0.640 192 A N -0.110 122.694 122.820 -0.026 0.000 2.261 192 A HA 0.322 4.719 4.320 0.128 0.000 0.275 192 A C 1.527 179.013 177.584 -0.164 0.000 1.246 192 A CA 0.471 52.470 52.037 -0.062 0.000 0.810 192 A CB -0.101 18.870 19.000 -0.048 0.000 1.168 192 A HN 0.543 nan 8.150 nan 0.000 0.506 193 T N -1.107 113.351 114.554 -0.160 0.000 3.035 193 T HA 0.107 4.534 4.350 0.128 0.000 0.259 193 T C -1.069 173.585 174.700 -0.076 0.000 1.078 193 T CA 0.947 62.877 62.100 -0.283 0.000 1.132 193 T CB -0.824 67.814 68.868 -0.383 0.000 0.900 193 T HN 0.416 nan 8.240 nan 0.000 0.480 194 P HA 0.017 nan 4.420 nan 0.000 0.229 194 P C 1.649 179.007 177.300 0.097 0.000 1.160 194 P CA 0.565 63.709 63.100 0.073 0.000 0.777 194 P CB -0.381 31.343 31.700 0.039 0.000 0.814 195 V N -2.251 117.685 119.914 0.037 0.000 2.546 195 V HA -0.256 3.941 4.120 0.128 0.000 0.254 195 V C 1.506 177.694 176.094 0.158 0.000 1.076 195 V CA 2.258 64.596 62.300 0.064 0.000 1.087 195 V CB -1.419 30.395 31.823 -0.014 0.000 0.674 195 V HN 0.020 nan 8.190 nan 0.000 0.470 196 D N -0.402 120.093 120.400 0.160 0.000 2.249 196 D HA 0.040 4.757 4.640 0.128 0.000 0.205 196 D C 2.101 178.492 176.300 0.152 0.000 0.962 196 D CA 0.977 55.087 54.000 0.184 0.000 0.860 196 D CB -0.117 40.831 40.800 0.247 0.000 0.955 196 D HN 0.363 nan 8.370 nan 0.000 0.505 197 M N -0.642 119.051 119.600 0.155 0.000 2.319 197 M HA -0.071 4.486 4.480 0.128 0.000 0.265 197 M C 1.944 178.341 176.300 0.161 0.000 1.068 197 M CA 0.545 55.905 55.300 0.099 0.000 1.118 197 M CB -0.703 31.948 32.600 0.085 0.000 1.395 197 M HN 0.277 nan 8.290 nan 0.000 0.435 198 W N 1.193 122.533 121.300 0.067 0.000 2.413 198 W HA -0.107 4.630 4.660 0.130 0.000 0.315 198 W C 1.614 178.225 176.519 0.154 0.000 1.186 198 W CA 1.506 58.907 57.345 0.095 0.000 1.326 198 W CB -0.434 29.071 29.460 0.075 0.000 1.153 198 W HN 0.139 nan 8.180 nan 0.000 0.489 199 S N 0.930 116.877 115.700 0.412 0.000 2.584 199 S HA -0.104 4.443 4.470 0.128 0.000 0.240 199 S C 1.587 176.332 174.600 0.242 0.000 0.975 199 S CA 0.863 59.273 58.200 0.350 0.000 0.949 199 S CB -0.176 63.221 63.200 0.328 0.000 0.761 199 S HN 0.119 nan 8.310 nan 0.000 0.536 200 V N 1.258 121.301 119.914 0.215 0.000 2.446 200 V HA 0.004 4.201 4.120 0.128 0.000 0.244 200 V C 2.579 178.794 176.094 0.202 0.000 1.039 200 V CA 1.700 64.177 62.300 0.296 0.000 1.045 200 V CB -1.161 30.747 31.823 0.143 0.000 0.681 200 V HN 0.554 nan 8.190 nan 0.000 0.459 201 G N -0.958 107.888 108.800 0.077 0.000 2.422 201 G HA2 -0.222 3.814 3.960 0.128 0.000 0.218 201 G HA3 -0.222 3.814 3.960 0.128 0.000 0.218 201 G C 1.680 176.632 174.900 0.087 0.000 1.140 201 G CA 1.304 46.455 45.100 0.085 0.000 0.775 201 G HN 0.536 nan 8.290 nan 0.000 0.545 202 C N 0.599 119.934 119.300 0.058 0.000 2.446 202 C HA 0.099 4.636 4.460 0.128 0.000 0.277 202 C C 2.631 177.766 174.990 0.241 0.000 1.275 202 C CA 0.005 59.132 59.018 0.182 0.000 1.727 202 C CB -0.676 27.296 27.740 0.386 0.000 2.010 202 C HN 0.352 nan 8.230 nan 0.000 0.486 203 I N 0.450 121.146 120.570 0.210 0.000 2.546 203 I HA -0.085 4.162 4.170 0.128 0.000 0.255 203 I C 2.271 178.440 176.117 0.088 0.000 1.163 203 I CA 1.261 62.605 61.300 0.073 0.000 1.457 203 I CB -1.307 36.588 38.000 -0.176 0.000 1.092 203 I HN 0.247 nan 8.210 nan 0.000 0.434 204 F N 2.353 122.278 119.950 -0.041 0.000 2.095 204 F HA -0.194 4.405 4.527 0.121 0.000 0.298 204 F C 2.433 178.204 175.800 -0.048 0.000 1.104 204 F CA 1.464 59.429 58.000 -0.057 0.000 1.232 204 F CB -0.672 38.316 39.000 -0.020 0.000 0.987 204 F HN 0.057 nan 8.300 nan 0.000 0.475 205 A N -0.171 122.638 122.820 -0.019 0.000 1.872 205 A HA -0.187 4.210 4.320 0.128 0.000 0.214 205 A C 2.175 179.747 177.584 -0.021 0.000 1.187 205 A CA 1.311 53.318 52.037 -0.050 0.000 0.614 205 A CB -1.077 17.874 19.000 -0.082 0.000 0.826 205 A HN 0.480 nan 8.150 nan 0.000 0.442 206 E N -0.476 119.713 120.200 -0.019 0.000 2.333 206 E HA -0.221 4.206 4.350 0.128 0.000 0.200 206 E C 1.841 178.402 176.600 -0.065 0.000 1.010 206 E CA 1.242 57.628 56.400 -0.024 0.000 0.841 206 E CB -0.261 29.464 29.700 0.042 0.000 0.757 206 E HN 0.681 nan 8.360 nan 0.000 0.508 207 M N -0.612 118.901 119.600 -0.146 0.000 2.132 207 M HA -0.105 4.452 4.480 0.128 0.000 0.263 207 M C 1.435 177.560 176.300 -0.290 0.000 1.065 207 M CA 1.356 56.502 55.300 -0.257 0.000 1.122 207 M CB -0.215 32.148 32.600 -0.394 0.000 1.365 207 M HN 0.154 nan 8.290 nan 0.000 0.411 208 F N 0.169 120.070 119.950 -0.082 0.000 2.044 208 F HA -0.065 4.547 4.527 0.141 0.000 0.286 208 F C 2.528 178.274 175.800 -0.090 0.000 1.173 208 F CA 0.893 58.838 58.000 -0.093 0.000 1.141 208 F CB -0.686 38.230 39.000 -0.141 0.000 1.012 208 F HN -0.096 nan 8.300 nan 0.000 0.482 209 R N 0.719 121.291 120.500 0.119 0.000 2.276 209 R HA -0.173 4.244 4.340 0.128 0.000 0.243 209 R C 0.194 176.479 176.300 -0.025 0.000 1.161 209 R CA 1.222 57.324 56.100 0.004 0.000 1.007 209 R CB -0.723 29.544 30.300 -0.057 0.000 0.867 209 R HN 0.358 nan 8.270 nan 0.000 0.472 210 R N -0.024 120.462 120.500 -0.024 0.000 3.641 210 R HA -0.202 4.215 4.340 0.128 0.000 0.286 210 R C -0.662 175.606 176.300 -0.052 0.000 1.153 210 R CA 1.030 57.107 56.100 -0.038 0.000 0.775 210 R CB -1.531 28.747 30.300 -0.035 0.000 1.215 210 R HN 0.310 nan 8.270 nan 0.000 0.474 211 K N -1.828 118.527 120.400 -0.076 0.000 3.076 211 K HA 0.130 4.527 4.320 0.128 0.000 0.314 211 K C -3.010 173.468 176.600 -0.203 0.000 1.113 211 K CA -1.421 54.793 56.287 -0.121 0.000 0.860 211 K CB 1.138 33.556 32.500 -0.135 0.000 1.435 211 K HN -0.219 nan 8.250 nan 0.000 0.374 212 P HA 0.105 nan 4.420 nan 0.000 0.269 212 P C -0.587 176.466 177.300 -0.411 0.000 1.252 212 P CA -0.278 62.585 63.100 -0.395 0.000 0.780 212 P CB -0.148 31.119 31.700 -0.722 0.000 0.829 213 L N 1.087 122.069 121.223 -0.402 0.000 2.416 213 L HA 0.413 4.830 4.340 0.128 0.000 0.272 213 L C -0.013 176.500 176.870 -0.596 0.000 1.161 213 L CA -0.475 53.975 54.840 -0.650 0.000 0.845 213 L CB -0.724 40.798 42.059 -0.894 0.000 1.119 213 L HN 0.373 nan 8.230 nan 0.000 0.464 214 F N 1.270 121.148 119.950 -0.121 0.000 2.985 214 F HA -0.189 4.416 4.527 0.130 0.000 0.303 214 F C 0.519 176.226 175.800 -0.155 0.000 0.976 214 F CA 0.318 58.270 58.000 -0.080 0.000 1.013 214 F CB -1.917 37.094 39.000 0.018 0.000 1.060 214 F HN 0.955 nan 8.300 nan 0.000 0.780 215 C N 0.106 119.302 119.300 -0.175 0.000 2.507 215 C HA 1.000 5.537 4.460 0.128 0.000 0.319 215 C C 0.609 175.477 174.990 -0.203 0.000 1.208 215 C CA -0.030 58.738 59.018 -0.417 0.000 1.619 215 C CB 1.212 28.287 27.740 -1.109 0.000 2.230 215 C HN 2.060 nan 8.230 nan 0.000 0.492 216 G N 3.168 112.036 108.800 0.115 0.000 2.619 216 G HA2 0.394 4.431 3.960 0.128 0.000 0.686 216 G HA3 0.394 4.431 3.960 0.128 0.000 0.686 216 G C -0.840 174.169 174.900 0.182 0.000 1.256 216 G CA -0.186 45.067 45.100 0.256 0.000 0.826 216 G HN 2.047 nan 8.290 nan 0.000 0.619 217 N N -2.010 116.782 118.700 0.154 0.000 6.584 217 N HA -0.099 4.718 4.740 0.128 0.000 0.411 217 N C 0.549 176.111 175.510 0.088 0.000 0.981 217 N CA 1.004 54.112 53.050 0.097 0.000 1.762 217 N CB -0.996 37.536 38.487 0.075 0.000 0.760 217 N HN 1.745 nan 8.380 nan 0.000 0.447 218 S N -0.467 115.270 115.700 0.063 0.000 2.617 218 S HA 0.120 4.667 4.470 0.128 0.000 0.259 218 S C 1.320 175.954 174.600 0.057 0.000 1.301 218 S CA 0.372 58.603 58.200 0.052 0.000 0.984 218 S CB 0.430 63.654 63.200 0.040 0.000 0.954 218 S HN 0.415 nan 8.310 nan 0.000 0.572 219 E N 1.042 121.272 120.200 0.049 0.000 2.114 219 E HA -0.226 4.201 4.350 0.128 0.000 0.199 219 E C 2.213 178.843 176.600 0.049 0.000 1.008 219 E CA 1.535 57.964 56.400 0.047 0.000 0.810 219 E CB -0.416 29.310 29.700 0.043 0.000 0.739 219 E HN 0.669 nan 8.360 nan 0.000 0.456 220 A N 1.610 124.460 122.820 0.050 0.000 1.849 220 A HA -0.296 4.101 4.320 0.128 0.000 0.217 220 A C 1.900 179.519 177.584 0.058 0.000 1.202 220 A CA 2.181 54.250 52.037 0.054 0.000 0.629 220 A CB -0.728 18.299 19.000 0.043 0.000 0.834 220 A HN 0.126 nan 8.150 nan 0.000 0.447 221 D N -1.533 118.900 120.400 0.055 0.000 2.097 221 D HA -0.134 4.583 4.640 0.128 0.000 0.195 221 D C 2.135 178.474 176.300 0.065 0.000 0.989 221 D CA 1.641 55.677 54.000 0.060 0.000 0.827 221 D CB -0.363 40.471 40.800 0.057 0.000 0.966 221 D HN 0.460 nan 8.370 nan 0.000 0.456 222 Q N 0.470 120.311 119.800 0.069 0.000 2.133 222 Q HA -0.155 4.262 4.340 0.128 0.000 0.208 222 Q C 2.015 178.029 176.000 0.024 0.000 0.991 222 Q CA 1.358 57.207 55.803 0.076 0.000 0.867 222 Q CB -0.504 28.287 28.738 0.088 0.000 0.911 222 Q HN 0.465 nan 8.270 nan 0.000 0.417 223 L N -1.410 119.812 121.223 -0.002 0.000 2.375 223 L HA 0.244 4.661 4.340 0.128 0.000 0.215 223 L C 1.849 178.682 176.870 -0.062 0.000 1.108 223 L CA 0.989 55.777 54.840 -0.086 0.000 0.830 223 L CB -0.463 41.580 42.059 -0.028 0.000 0.959 223 L HN 0.333 nan 8.230 nan 0.000 0.457 224 G N 0.384 109.217 108.800 0.055 0.000 2.414 224 G HA2 -0.238 3.799 3.960 0.128 0.000 0.215 224 G HA3 -0.238 3.799 3.960 0.128 0.000 0.215 224 G C 1.470 176.417 174.900 0.078 0.000 1.188 224 G CA 0.733 45.904 45.100 0.119 0.000 0.783 224 G HN 0.354 nan 8.290 nan 0.000 0.537 225 K N 0.196 120.637 120.400 0.068 0.000 2.173 225 K HA -0.092 4.305 4.320 0.128 0.000 0.207 225 K C 2.317 178.943 176.600 0.045 0.000 1.046 225 K CA 1.203 57.576 56.287 0.143 0.000 0.929 225 K CB -0.288 32.367 32.500 0.258 0.000 0.720 225 K HN 0.409 nan 8.250 nan 0.000 0.453 226 I N -0.339 120.053 120.570 -0.297 0.000 2.353 226 I HA -0.170 4.077 4.170 0.128 0.000 0.248 226 I C 1.762 177.638 176.117 -0.401 0.000 1.119 226 I CA 1.132 62.007 61.300 -0.708 0.000 1.417 226 I CB -0.303 37.264 38.000 -0.721 0.000 1.078 226 I HN 0.024 nan 8.210 nan 0.000 0.421 227 F N 1.680 121.539 119.950 -0.152 0.000 2.641 227 F HA -0.136 4.469 4.527 0.130 0.000 0.298 227 F C 1.789 177.556 175.800 -0.057 0.000 1.146 227 F CA 0.453 58.376 58.000 -0.129 0.000 1.464 227 F CB -0.366 38.543 39.000 -0.152 0.000 1.101 227 F HN 0.133 nan 8.300 nan 0.000 0.585 228 D N 0.483 120.962 120.400 0.132 0.000 2.084 228 D HA -0.175 4.542 4.640 0.128 0.000 0.196 228 D C 2.198 178.572 176.300 0.123 0.000 0.985 228 D CA 1.073 55.149 54.000 0.127 0.000 0.826 228 D CB -0.436 40.454 40.800 0.150 0.000 0.978 228 D HN 0.268 nan 8.370 nan 0.000 0.456 229 L N -0.449 120.864 121.223 0.150 0.000 2.084 229 L HA 0.038 4.455 4.340 0.128 0.000 0.202 229 L C 1.962 178.894 176.870 0.103 0.000 1.074 229 L CA 0.691 55.624 54.840 0.156 0.000 0.757 229 L CB -0.002 42.239 42.059 0.304 0.000 0.918 229 L HN -0.074 nan 8.230 nan 0.000 0.444 230 I N 0.158 120.769 120.570 0.069 0.000 2.761 230 I HA 0.201 4.448 4.170 0.128 0.000 0.261 230 I C 0.920 177.103 176.117 0.109 0.000 1.198 230 I CA 0.972 62.320 61.300 0.080 0.000 1.482 230 I CB -0.219 37.824 38.000 0.071 0.000 1.100 230 I HN 0.486 nan 8.210 nan 0.000 0.445 239 P HA 0.802 nan 4.420 nan 0.000 0.326 239 P C -1.453 175.577 177.300 -0.449 0.000 1.140 239 P CA -0.434 62.502 63.100 -0.274 0.000 0.907 239 P CB 3.517 35.062 31.700 -0.258 0.000 1.348 240 R N -1.465 118.824 120.500 -0.351 0.000 3.096 240 R HA 0.381 4.798 4.340 0.128 0.000 0.093 240 R C -1.541 174.608 176.300 -0.251 0.000 0.502 240 R CA 0.052 55.962 56.100 -0.318 0.000 0.279 240 R CB -0.455 29.684 30.300 -0.268 0.000 0.561 240 R HN 0.448 nan 8.270 nan 0.000 0.316 241 D N 0.551 120.823 120.400 -0.213 0.000 3.709 241 D HA 0.332 5.049 4.640 0.128 0.000 0.246 241 D C -2.030 174.192 176.300 -0.129 0.000 1.445 241 D CA 0.035 53.937 54.000 -0.164 0.000 0.861 241 D CB 0.831 41.553 40.800 -0.131 0.000 1.433 241 D HN 0.238 nan 8.370 nan 0.000 0.723 242 V N 1.212 121.038 119.914 -0.148 0.000 3.077 242 V HA 0.721 4.918 4.120 0.128 0.000 0.299 242 V C -0.056 175.972 176.094 -0.110 0.000 1.276 242 V CA -0.152 62.089 62.300 -0.100 0.000 0.993 242 V CB 1.831 33.620 31.823 -0.057 0.000 1.076 242 V HN 0.776 nan 8.190 nan 0.000 0.434 260 V N 1.786 121.704 119.914 0.006 0.000 2.233 260 V HA -0.040 4.157 4.120 0.128 0.000 0.247 260 V C 0.942 177.013 176.094 -0.038 0.000 1.050 260 V CA 1.708 64.001 62.300 -0.012 0.000 1.010 260 V CB -0.994 30.817 31.823 -0.020 0.000 0.637 260 V HN 1.103 nan 8.190 nan 0.000 0.444 261 V N 1.028 120.914 119.914 -0.046 0.000 6.029 261 V HA -0.129 4.068 4.120 0.128 0.000 0.242 261 V C -1.990 174.040 176.094 -0.106 0.000 0.637 261 V CA 0.124 62.383 62.300 -0.069 0.000 0.603 261 V CB -2.104 29.680 31.823 -0.065 0.000 0.423 261 V HN 0.547 nan 8.190 nan 0.000 0.520 262 P HA 0.613 nan 4.420 nan 0.000 0.293 262 P C 0.110 177.286 177.300 -0.208 0.000 1.291 262 P CA -0.454 62.540 63.100 -0.177 0.000 0.867 262 P CB 1.814 33.424 31.700 -0.150 0.000 1.074 263 E N 1.327 121.336 120.200 -0.317 0.000 2.444 263 E HA 0.204 4.631 4.350 0.128 0.000 0.191 263 E C 0.408 176.788 176.600 -0.368 0.000 1.041 263 E CA 0.102 56.313 56.400 -0.315 0.000 0.883 263 E CB 0.101 29.623 29.700 -0.297 0.000 1.024 263 E HN 0.233 nan 8.360 nan 0.000 0.470 264 M N -1.389 117.990 119.600 -0.368 0.000 1.456 264 M HA 0.084 4.641 4.480 0.128 0.000 0.248 264 M C -1.096 175.117 176.300 -0.146 0.000 0.846 264 M CA 0.441 55.603 55.300 -0.229 0.000 0.938 264 M CB 0.342 32.829 32.600 -0.187 0.000 1.944 264 M HN -0.093 nan 8.290 nan 0.000 0.778 265 E N 1.003 121.108 120.200 -0.159 0.000 2.212 265 E HA 0.406 4.833 4.350 0.128 0.000 0.270 265 E C 0.758 177.374 176.600 0.027 0.000 0.956 265 E CA 0.016 56.416 56.400 0.001 0.000 0.825 265 E CB 1.284 31.093 29.700 0.181 0.000 1.167 265 E HN 0.332 nan 8.360 nan 0.000 0.400 266 E N 0.517 120.761 120.200 0.072 0.000 2.045 266 E HA -0.029 4.398 4.350 0.128 0.000 0.190 266 E C 1.423 178.118 176.600 0.158 0.000 0.968 266 E CA 0.488 56.935 56.400 0.078 0.000 0.813 266 E CB -0.221 29.511 29.700 0.054 0.000 0.780 266 E HN 0.239 nan 8.360 nan 0.000 0.455 267 S N 1.221 117.061 115.700 0.233 0.000 2.402 267 S HA -0.118 4.429 4.470 0.128 0.000 0.233 267 S C 1.999 176.897 174.600 0.497 0.000 1.030 267 S CA 1.220 59.651 58.200 0.386 0.000 1.003 267 S CB -0.537 62.889 63.200 0.378 0.000 0.813 267 S HN 0.565 nan 8.310 nan 0.000 0.477 268 G N 0.448 109.547 108.800 0.499 0.000 2.484 268 G HA2 0.122 4.159 3.960 0.128 0.000 0.218 268 G HA3 0.122 4.159 3.960 0.128 0.000 0.218 268 G C 1.321 176.267 174.900 0.078 0.000 1.130 268 G CA 0.767 45.963 45.100 0.160 0.000 0.784 268 G HN 0.574 nan 8.290 nan 0.000 0.543 269 A N -0.093 122.773 122.820 0.076 0.000 1.924 269 A HA 0.121 4.518 4.320 0.128 0.000 0.211 269 A C 2.297 179.913 177.584 0.054 0.000 1.198 269 A CA 1.011 53.062 52.037 0.024 0.000 0.657 269 A CB -0.230 18.769 19.000 -0.002 0.000 0.852 269 A HN 0.214 nan 8.150 nan 0.000 0.454 270 Q N -0.688 119.172 119.800 0.100 0.000 2.217 270 Q HA -0.210 4.207 4.340 0.128 0.000 0.209 270 Q C 1.898 177.908 176.000 0.016 0.000 0.988 270 Q CA 1.471 57.334 55.803 0.101 0.000 0.878 270 Q CB -0.401 28.457 28.738 0.201 0.000 0.909 270 Q HN 0.537 nan 8.270 nan 0.000 0.424 271 L N -0.246 120.976 121.223 -0.001 0.000 2.189 271 L HA -0.012 4.405 4.340 0.128 0.000 0.199 271 L C 1.964 178.799 176.870 -0.057 0.000 1.074 271 L CA 0.829 55.559 54.840 -0.184 0.000 0.783 271 L CB -0.753 41.190 42.059 -0.193 0.000 0.955 271 L HN 0.160 nan 8.230 nan 0.000 0.460 272 L N -0.721 120.558 121.223 0.093 0.000 2.349 272 L HA -0.136 4.281 4.340 0.128 0.000 0.220 272 L C 1.865 178.743 176.870 0.013 0.000 1.130 272 L CA 1.679 56.609 54.840 0.150 0.000 0.791 272 L CB -0.545 41.623 42.059 0.182 0.000 0.918 272 L HN 0.286 nan 8.230 nan 0.000 0.444 273 L N -1.691 119.531 121.223 -0.002 0.000 2.416 273 L HA 0.022 4.439 4.340 0.128 0.000 0.216 273 L C 2.229 179.100 176.870 0.001 0.000 1.098 273 L CA 0.273 55.111 54.840 -0.004 0.000 0.840 273 L CB -0.111 41.958 42.059 0.018 0.000 0.981 273 L HN 0.246 nan 8.230 nan 0.000 0.462 274 E N -0.002 120.183 120.200 -0.025 0.000 2.107 274 E HA -0.179 4.248 4.350 0.128 0.000 0.191 274 E C 2.239 178.831 176.600 -0.014 0.000 0.982 274 E CA 1.081 57.466 56.400 -0.026 0.000 0.809 274 E CB 0.032 29.675 29.700 -0.095 0.000 0.756 274 E HN 0.425 nan 8.360 nan 0.000 0.459 275 M N 0.465 120.038 119.600 -0.045 0.000 2.084 275 M HA -0.160 4.397 4.480 0.128 0.000 0.259 275 M C 1.491 177.768 176.300 -0.037 0.000 1.072 275 M CA 1.374 56.649 55.300 -0.042 0.000 1.107 275 M CB -0.394 32.162 32.600 -0.073 0.000 1.299 275 M HN 0.070 nan 8.290 nan 0.000 0.413 276 L N 1.244 122.360 121.223 -0.177 0.000 2.912 276 L HA 0.065 4.482 4.340 0.128 0.000 0.246 276 L C -0.067 176.862 176.870 0.098 0.000 1.371 276 L CA -0.387 54.202 54.840 -0.418 0.000 1.196 276 L CB -1.270 40.397 42.059 -0.653 0.000 1.596 276 L HN 0.165 nan 8.230 nan 0.000 0.429 277 T N -0.697 114.008 114.554 0.252 0.000 2.910 277 T HA 0.051 4.478 4.350 0.128 0.000 0.293 277 T C 0.742 175.727 174.700 0.475 0.000 1.015 277 T CA -0.394 61.892 62.100 0.310 0.000 1.094 277 T CB 1.572 70.553 68.868 0.188 0.000 0.968 277 T HN 0.144 nan 8.240 nan 0.000 0.521 278 F N 2.724 122.805 119.950 0.219 0.000 2.060 278 F HA 0.051 4.655 4.527 0.127 0.000 0.295 278 F C 1.200 177.023 175.800 0.038 0.000 1.120 278 F CA 0.656 58.715 58.000 0.098 0.000 1.205 278 F CB -0.467 38.598 39.000 0.108 0.000 0.986 278 F HN 0.478 nan 8.300 nan 0.000 0.470 279 N N 2.193 120.865 118.700 -0.047 0.000 2.438 279 N HA 0.055 4.872 4.740 0.128 0.000 0.267 279 N C -1.818 173.598 175.510 -0.156 0.000 1.222 279 N CA -1.040 51.891 53.050 -0.199 0.000 0.930 279 N CB 0.873 39.351 38.487 -0.015 0.000 1.083 279 N HN 0.038 nan 8.380 nan 0.000 0.476 280 P HA -0.159 nan 4.420 nan 0.000 0.221 280 P C 0.477 177.723 177.300 -0.089 0.000 1.150 280 P CA 1.347 64.328 63.100 -0.199 0.000 0.800 280 P CB 0.230 31.743 31.700 -0.311 0.000 0.787 281 H N 1.955 121.009 119.070 -0.027 0.000 2.276 281 H HA -0.034 4.599 4.556 0.128 0.000 0.301 281 H C 1.181 176.521 175.328 0.018 0.000 1.073 281 H CA 1.095 57.139 56.048 -0.006 0.000 1.311 281 H CB -1.001 28.752 29.762 -0.014 0.000 1.379 281 H HN 0.305 nan 8.280 nan 0.000 0.494 282 K N 1.687 122.179 120.400 0.152 0.000 2.449 282 K HA 0.245 4.642 4.320 0.128 0.000 0.237 282 K C 0.051 176.706 176.600 0.090 0.000 1.265 282 K CA -0.007 56.344 56.287 0.107 0.000 1.193 282 K CB 0.584 33.145 32.500 0.102 0.000 1.515 282 K HN 0.040 nan 8.250 nan 0.000 0.259 283 R N 1.642 122.194 120.500 0.086 0.000 2.774 283 R HA 0.388 4.805 4.340 0.128 0.000 0.272 283 R C -0.946 175.392 176.300 0.065 0.000 1.000 283 R CA -0.852 55.296 56.100 0.081 0.000 0.906 283 R CB 1.487 31.842 30.300 0.092 0.000 1.227 283 R HN 0.512 nan 8.270 nan 0.000 0.468 284 I N 1.692 122.287 120.570 0.041 0.000 2.938 284 I HA 0.118 4.365 4.170 0.128 0.000 0.285 284 I C -0.565 175.567 176.117 0.025 0.000 1.182 284 I CA 0.478 61.784 61.300 0.010 0.000 1.388 284 I CB 1.059 39.031 38.000 -0.047 0.000 1.390 284 I HN 0.641 nan 8.210 nan 0.000 0.600 285 S N 5.251 120.965 115.700 0.023 0.000 2.537 285 S HA 0.428 4.975 4.470 0.128 0.000 0.301 285 S C 0.851 175.446 174.600 -0.008 0.000 1.092 285 S CA -0.270 57.959 58.200 0.048 0.000 1.048 285 S CB 1.804 65.076 63.200 0.120 0.000 1.053 285 S HN 0.777 nan 8.310 nan 0.000 0.501 286 A N 1.670 124.459 122.820 -0.052 0.000 2.032 286 A HA -0.125 4.272 4.320 0.128 0.000 0.221 286 A C 1.584 179.145 177.584 -0.038 0.000 1.165 286 A CA 1.673 53.626 52.037 -0.140 0.000 0.645 286 A CB -0.677 18.145 19.000 -0.297 0.000 0.807 286 A HN 0.793 nan 8.150 nan 0.000 0.453 287 F N 0.221 120.119 119.950 -0.086 0.000 2.118 287 F HA 0.019 4.622 4.527 0.128 0.000 0.293 287 F C 2.270 178.057 175.800 -0.022 0.000 1.102 287 F CA 1.250 59.223 58.000 -0.045 0.000 1.247 287 F CB -0.432 38.556 39.000 -0.020 0.000 1.017 287 F HN 0.094 nan 8.300 nan 0.000 0.475 288 R N 0.723 121.099 120.500 -0.206 0.000 2.115 288 R HA -0.237 4.180 4.340 0.128 0.000 0.239 288 R C 2.480 178.651 176.300 -0.215 0.000 1.133 288 R CA 1.785 57.732 56.100 -0.256 0.000 0.935 288 R CB -1.324 28.941 30.300 -0.057 0.000 0.853 288 R HN 0.432 nan 8.270 nan 0.000 0.433 289 A N 1.380 124.114 122.820 -0.143 0.000 1.896 289 A HA -0.233 4.164 4.320 0.128 0.000 0.220 289 A C 2.221 179.743 177.584 -0.103 0.000 1.206 289 A CA 1.778 53.737 52.037 -0.130 0.000 0.647 289 A CB -0.900 18.001 19.000 -0.165 0.000 0.828 289 A HN 0.288 nan 8.150 nan 0.000 0.455 290 L N -1.157 119.980 121.223 -0.143 0.000 2.349 290 L HA -0.197 4.220 4.340 0.128 0.000 0.220 290 L C 1.792 178.598 176.870 -0.108 0.000 1.130 290 L CA 1.283 56.057 54.840 -0.109 0.000 0.791 290 L CB -0.196 41.808 42.059 -0.092 0.000 0.918 290 L HN 0.528 nan 8.230 nan 0.000 0.444 291 Q N -1.820 117.877 119.800 -0.171 0.000 2.186 291 Q HA 0.119 4.536 4.340 0.128 0.000 0.241 291 Q C -0.094 175.884 176.000 -0.036 0.000 0.849 291 Q CA -0.140 55.574 55.803 -0.147 0.000 1.053 291 Q CB 0.401 28.960 28.738 -0.299 0.000 1.146 291 Q HN 0.355 nan 8.270 nan 0.000 0.475 292 H N -0.652 118.377 119.070 -0.069 0.000 2.472 292 H HA 0.191 4.823 4.556 0.127 0.000 0.335 292 H C 0.576 175.932 175.328 0.046 0.000 1.136 292 H CA -0.190 55.851 56.048 -0.011 0.000 1.264 292 H CB 1.615 31.377 29.762 -0.000 0.000 1.486 292 H HN 0.063 nan 8.280 nan 0.000 0.517 293 S N 3.095 118.387 115.700 -0.679 0.000 2.444 293 S HA -0.265 4.282 4.470 0.128 0.000 0.244 293 S C 1.392 175.883 174.600 -0.182 0.000 1.025 293 S CA 1.204 59.163 58.200 -0.402 0.000 0.995 293 S CB -0.485 62.460 63.200 -0.425 0.000 0.781 293 S HN 0.669 nan 8.310 nan 0.000 0.496 294 Y N 1.791 121.978 120.300 -0.189 0.000 2.680 294 Y HA 0.181 4.806 4.550 0.125 0.000 0.303 294 Y C 0.783 176.700 175.900 0.027 0.000 1.166 294 Y CA 0.011 58.135 58.100 0.040 0.000 1.344 294 Y CB -0.241 38.355 38.460 0.227 0.000 1.002 294 Y HN 0.153 nan 8.280 nan 0.000 0.537 295 L N 0.000 121.261 121.223 0.064 0.000 2.949 295 L HA 0.000 4.417 4.340 0.128 0.000 0.249 295 L CA 0.000 54.860 54.840 0.033 0.000 0.813 295 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 295 L HN 0.000 nan 8.230 nan 0.000 0.502