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 1aug_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKKVLLTGF DPFGGETVNP SWEAVKRLNG AAEGPASIVS EQVPTVFYKS DATA SEQUENCE LAVLREAIKK HQPDIIICVG QAGGRMQITP ERVAINLNEA RIPDNEGNQP DATA SEQUENCE VGEDISQGGP AAYWTGLPIK RIVEEIKKEG IPAAVSYTAG TFVCNHLFYG DATA SEQUENCE LMDEISRHHP HIRGGFIHIP YIPEQTLQKS APSLSLDHIT KALKIAAVTA DATA SEQUENCE AVHEDDIETG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 E N 0.006 120.199 120.200 -0.011 0.000 2.360 2 E HA -0.006 nan 4.350 nan 0.000 0.269 2 E C -0.803 175.793 176.600 -0.006 0.000 1.022 2 E CA -0.191 56.203 56.400 -0.011 0.000 0.887 2 E CB 0.519 30.213 29.700 -0.009 0.000 0.990 2 E HN 0.101 8.455 8.360 -0.009 0.000 0.426 3 K N 3.931 124.325 120.400 -0.009 0.000 2.323 3 K HA 0.239 nan 4.320 nan 0.000 0.259 3 K C -1.460 175.134 176.600 -0.010 0.000 0.947 3 K CA -1.994 54.290 56.287 -0.004 0.000 0.819 3 K CB 2.224 34.718 32.500 -0.010 0.000 1.109 3 K HN 0.220 8.460 8.250 -0.016 0.000 0.429 4 K N 4.495 124.893 120.400 -0.003 0.000 2.312 4 K HA 0.291 nan 4.320 nan 0.000 0.287 4 K C -1.237 175.345 176.600 -0.031 0.000 1.062 4 K CA -0.304 55.976 56.287 -0.013 0.000 0.934 4 K CB 0.820 33.324 32.500 0.007 0.000 1.027 4 K HN 0.438 9.057 8.250 0.009 -0.364 0.478 5 V N 8.001 127.884 119.914 -0.052 0.000 2.370 5 V HA 0.547 nan 4.120 nan 0.000 0.283 5 V C -1.506 174.531 176.094 -0.096 0.000 1.023 5 V CA -0.998 61.264 62.300 -0.065 0.000 0.857 5 V CB 1.379 33.166 31.823 -0.061 0.000 0.985 5 V HN 0.773 8.929 8.190 -0.057 0.000 0.443 6 L N 7.601 128.761 121.223 -0.105 0.000 2.275 6 L HA 0.884 nan 4.340 nan 0.000 0.288 6 L C -2.238 174.560 176.870 -0.121 0.000 1.046 6 L CA -1.088 53.668 54.840 -0.141 0.000 0.805 6 L CB 1.979 43.962 42.059 -0.126 0.000 1.193 6 L HN 0.635 8.812 8.230 -0.087 0.000 0.426 7 L N 6.569 127.721 121.223 -0.118 0.000 2.317 7 L HA 0.722 nan 4.340 nan 0.000 0.281 7 L C -1.417 175.401 176.870 -0.087 0.000 1.024 7 L CA -1.609 53.165 54.840 -0.111 0.000 0.810 7 L CB 2.552 44.550 42.059 -0.101 0.000 1.240 7 L HN 0.411 8.565 8.230 -0.127 0.000 0.427 8 T N -0.705 113.776 114.554 -0.122 0.000 2.942 8 T HA 0.794 nan 4.350 nan 0.000 0.289 8 T C -1.154 173.499 174.700 -0.079 0.000 1.044 8 T CA -2.774 59.267 62.100 -0.098 0.000 1.023 8 T CB 3.402 72.145 68.868 -0.208 0.000 1.123 8 T HN 0.150 8.283 8.240 -0.179 0.000 0.512 9 G N -1.030 107.784 108.800 0.023 0.000 2.672 9 G HA2 0.758 nan 3.960 nan 0.000 0.292 9 G HA3 0.758 nan 3.960 nan 0.000 0.292 9 G C -2.985 171.887 174.900 -0.047 0.000 1.375 9 G CA -0.754 44.402 45.100 0.092 0.000 0.890 9 G HN -0.308 8.006 8.290 0.040 0.000 0.476 10 F N -1.703 118.296 119.950 0.082 0.000 2.380 10 F HA 0.610 nan 4.527 nan 0.000 0.319 10 F C -0.579 175.196 175.800 -0.041 0.000 1.113 10 F CA -0.119 57.874 58.000 -0.012 0.000 1.056 10 F CB 2.235 41.240 39.000 0.009 0.000 1.289 10 F HN -0.094 8.454 8.300 0.413 0.000 0.515 11 D N 0.083 120.577 120.400 0.156 0.000 2.423 11 D HA 0.063 nan 4.640 nan 0.000 0.255 11 D C -2.115 174.283 176.300 0.163 0.000 1.174 11 D CA -2.222 51.801 54.000 0.039 0.000 1.008 11 D CB -0.479 40.303 40.800 -0.031 0.000 1.101 11 D HN -0.381 8.135 8.370 0.244 0.000 0.516 12 P HA 0.015 nan 4.420 nan 0.000 0.267 12 P C -1.936 175.506 177.300 0.238 0.000 1.205 12 P CA 0.584 63.792 63.100 0.181 0.000 0.765 12 P CB 0.392 32.168 31.700 0.126 0.000 0.828 13 F N 4.409 124.394 119.950 0.059 0.000 2.547 13 F HA 0.076 nan 4.527 nan 0.000 0.316 13 F C 0.255 176.084 175.800 0.047 0.000 1.121 13 F CA -0.669 57.358 58.000 0.046 0.000 0.911 13 F CB 2.960 41.982 39.000 0.037 0.000 1.179 13 F HN -0.184 8.294 8.300 0.296 0.000 0.443 14 G N 7.519 115.899 108.800 -0.701 0.000 2.212 14 G HA2 -0.347 nan 3.960 nan 0.000 0.255 14 G HA3 -0.347 nan 3.960 nan 0.000 0.255 14 G C -0.176 174.566 174.900 -0.264 0.000 1.062 14 G CA 0.203 44.896 45.100 -0.679 0.000 0.815 14 G HN 0.869 8.792 8.290 -0.612 0.000 0.497 15 G N -2.438 106.266 108.800 -0.160 0.000 2.175 15 G HA2 -0.419 nan 3.960 nan 0.000 0.244 15 G HA3 -0.419 nan 3.960 nan 0.000 0.244 15 G C -0.009 174.868 174.900 -0.039 0.000 0.982 15 G CA -0.188 44.861 45.100 -0.085 0.000 0.641 15 G HN 0.273 8.470 8.290 -0.155 0.000 0.527 16 E N 0.091 120.281 120.200 -0.018 0.000 2.283 16 E HA 0.133 nan 4.350 nan 0.000 0.267 16 E C 0.017 176.642 176.600 0.042 0.000 1.045 16 E CA -0.246 56.169 56.400 0.025 0.000 0.884 16 E CB 1.111 30.848 29.700 0.061 0.000 1.106 16 E HN -0.366 7.893 8.360 -0.036 0.079 0.408 17 T N -4.245 110.341 114.554 0.054 0.000 2.985 17 T HA 0.128 nan 4.350 nan 0.000 0.254 17 T C 0.005 174.762 174.700 0.096 0.000 1.021 17 T CA 0.381 62.519 62.100 0.064 0.000 0.957 17 T CB 0.346 69.243 68.868 0.047 0.000 1.047 17 T HN 0.235 8.504 8.240 0.048 0.000 0.511 18 V N -3.660 116.320 119.914 0.110 0.000 2.876 18 V HA 0.364 nan 4.120 nan 0.000 0.312 18 V C -2.131 174.068 176.094 0.175 0.000 1.085 18 V CA -2.259 60.130 62.300 0.149 0.000 0.945 18 V CB 2.716 34.610 31.823 0.118 0.000 1.017 18 V HN -0.760 7.488 8.190 0.097 0.000 0.428 19 N N 2.079 120.921 118.700 0.237 0.000 2.407 19 N HA 0.525 nan 4.740 nan 0.000 0.277 19 N C -0.761 174.893 175.510 0.240 0.000 0.995 19 N CA -3.159 50.042 53.050 0.251 0.000 0.903 19 N CB 2.959 41.625 38.487 0.297 0.000 1.218 19 N HN 0.253 8.807 8.380 0.289 0.000 0.487 20 P HA -0.202 nan 4.420 nan 0.000 0.218 20 P C 1.045 178.427 177.300 0.137 0.000 1.148 20 P CA 2.334 65.520 63.100 0.144 0.000 0.822 20 P CB 0.314 32.099 31.700 0.141 0.000 0.784 21 S N -1.471 114.343 115.700 0.190 0.000 2.368 21 S HA -0.306 nan 4.470 nan 0.000 0.225 21 S C 1.598 176.312 174.600 0.191 0.000 1.030 21 S CA 3.864 62.163 58.200 0.164 0.000 0.999 21 S CB -0.485 62.847 63.200 0.221 0.000 0.844 21 S HN 0.024 8.726 8.310 0.230 -0.255 0.459 22 W N 2.833 124.163 121.300 0.050 0.000 2.409 22 W HA -0.200 nan 4.660 nan 0.000 0.299 22 W C 1.124 177.652 176.519 0.015 0.000 1.203 22 W CA 2.266 59.624 57.345 0.022 0.000 1.298 22 W CB 0.596 30.085 29.460 0.048 0.000 1.127 22 W HN -0.734 7.700 8.180 0.422 0.000 0.528 23 E N -1.457 118.674 120.200 -0.115 0.000 2.118 23 E HA -0.469 nan 4.350 nan 0.000 0.195 23 E C 2.229 178.683 176.600 -0.242 0.000 0.992 23 E CA 3.059 59.315 56.400 -0.240 0.000 0.804 23 E CB -0.751 28.913 29.700 -0.060 0.000 0.741 23 E HN -0.117 8.315 8.360 0.120 0.000 0.458 24 A N -2.343 120.394 122.820 -0.138 0.000 1.897 24 A HA -0.096 nan 4.320 nan 0.000 0.215 24 A C 2.500 179.977 177.584 -0.178 0.000 1.181 24 A CA 2.783 54.746 52.037 -0.123 0.000 0.620 24 A CB -0.244 18.723 19.000 -0.054 0.000 0.821 24 A HN -0.112 7.994 8.150 -0.062 0.006 0.443 25 V N -4.876 114.919 119.914 -0.198 0.000 2.591 25 V HA -0.156 nan 4.120 nan 0.000 0.249 25 V C 2.003 177.888 176.094 -0.348 0.000 1.053 25 V CA 2.494 64.673 62.300 -0.201 0.000 1.068 25 V CB -0.806 30.965 31.823 -0.088 0.000 0.689 25 V HN -0.393 7.704 8.190 -0.154 0.000 0.462 26 K N 1.304 121.291 120.400 -0.687 0.000 2.113 26 K HA -0.321 nan 4.320 nan 0.000 0.208 26 K C 1.955 178.314 176.600 -0.402 0.000 1.047 26 K CA 3.513 59.314 56.287 -0.810 0.000 0.928 26 K CB -0.157 31.555 32.500 -1.314 0.000 0.716 26 K HN 0.288 8.045 8.250 -0.823 0.000 0.446 27 R N -3.275 117.040 120.500 -0.308 0.000 2.323 27 R HA -0.087 nan 4.340 nan 0.000 0.198 27 R C 0.739 176.951 176.300 -0.147 0.000 0.988 27 R CA 1.868 57.852 56.100 -0.194 0.000 1.041 27 R CB -0.751 29.454 30.300 -0.157 0.000 0.926 27 R HN -0.483 7.581 8.270 -0.330 0.009 0.476 28 L N -1.078 120.052 121.223 -0.155 0.000 2.607 28 L HA 0.141 nan 4.340 nan 0.000 0.228 28 L C -1.169 175.636 176.870 -0.108 0.000 1.123 28 L CA -1.341 53.429 54.840 -0.116 0.000 0.890 28 L CB -0.358 41.634 42.059 -0.111 0.000 1.103 28 L HN -0.176 7.750 8.230 -0.195 0.186 0.468 29 N N -0.082 118.545 118.700 -0.122 0.000 2.440 29 N HA -0.284 nan 4.740 nan 0.000 0.265 29 N C 0.687 176.158 175.510 -0.065 0.000 1.239 29 N CA 2.067 55.062 53.050 -0.092 0.000 0.909 29 N CB 0.261 38.698 38.487 -0.084 0.000 1.066 29 N HN -0.549 7.572 8.380 -0.154 0.167 0.474 30 G N 4.887 113.654 108.800 -0.055 0.000 2.176 30 G HA2 -0.425 nan 3.960 nan 0.000 0.253 30 G HA3 -0.425 nan 3.960 nan 0.000 0.253 30 G C -0.811 174.064 174.900 -0.041 0.000 0.979 30 G CA -0.295 44.782 45.100 -0.038 0.000 0.641 30 G HN 0.551 8.696 8.290 -0.064 0.106 0.530 31 A N 1.868 124.657 122.820 -0.051 0.000 2.445 31 A HA -0.035 nan 4.320 nan 0.000 0.242 31 A C -1.655 175.905 177.584 -0.041 0.000 1.075 31 A CA 0.178 52.187 52.037 -0.047 0.000 0.777 31 A CB 1.113 20.081 19.000 -0.054 0.000 1.013 31 A HN -0.261 7.795 8.150 -0.061 0.058 0.493 32 A N 2.318 125.118 122.820 -0.034 0.000 2.343 32 A HA 0.701 nan 4.320 nan 0.000 0.308 32 A C -1.359 176.207 177.584 -0.030 0.000 1.092 32 A CA -0.216 51.803 52.037 -0.030 0.000 0.751 32 A CB 2.051 21.037 19.000 -0.024 0.000 1.203 32 A HN 0.108 8.238 8.150 -0.033 0.000 0.452 33 E N 3.392 123.574 120.200 -0.030 0.000 2.287 33 E HA 0.246 nan 4.350 nan 0.000 0.274 33 E C 0.120 176.704 176.600 -0.027 0.000 0.896 33 E CA -0.369 56.014 56.400 -0.028 0.000 0.788 33 E CB 3.215 32.897 29.700 -0.030 0.000 1.244 33 E HN 0.402 8.743 8.360 -0.031 0.000 0.408 34 G N 7.431 116.215 108.800 -0.025 0.000 2.634 34 G HA2 -0.359 nan 3.960 nan 0.000 0.309 34 G HA3 -0.359 nan 3.960 nan 0.000 0.309 34 G C -1.718 173.165 174.900 -0.029 0.000 1.265 34 G CA 1.046 46.129 45.100 -0.028 0.000 0.998 34 G HN 0.390 8.666 8.290 -0.023 0.000 0.551 35 P HA 0.005 nan 4.420 nan 0.000 0.237 35 P C -1.644 175.638 177.300 -0.029 0.000 1.178 35 P CA 0.039 63.120 63.100 -0.033 0.000 0.766 35 P CB 0.540 32.215 31.700 -0.041 0.000 0.876 36 A N -1.171 121.630 122.820 -0.031 0.000 2.331 36 A HA 0.447 nan 4.320 nan 0.000 0.283 36 A C -1.782 175.783 177.584 -0.032 0.000 1.142 36 A CA -0.801 51.217 52.037 -0.032 0.000 0.812 36 A CB 1.248 20.226 19.000 -0.035 0.000 1.074 36 A HN 0.022 7.992 8.150 -0.032 0.161 0.497 37 S N 2.053 117.734 115.700 -0.032 0.000 2.596 37 S HA 0.766 nan 4.470 nan 0.000 0.318 37 S C -1.475 173.098 174.600 -0.046 0.000 1.097 37 S CA -1.952 56.229 58.200 -0.033 0.000 1.080 37 S CB 1.325 64.512 63.200 -0.022 0.000 0.991 37 S HN 0.141 8.433 8.310 -0.031 0.000 0.471 38 I N 7.647 128.183 120.570 -0.057 0.000 2.412 38 I HA 0.689 nan 4.170 nan 0.000 0.296 38 I C -1.430 174.627 176.117 -0.100 0.000 0.987 38 I CA -0.722 60.531 61.300 -0.079 0.000 1.180 38 I CB 1.873 39.828 38.000 -0.075 0.000 1.340 38 I HN 0.664 8.843 8.210 -0.051 0.000 0.455 39 V N 1.874 121.696 119.914 -0.153 0.000 2.914 39 V HA 0.632 nan 4.120 nan 0.000 0.314 39 V C -1.874 174.102 176.094 -0.197 0.000 1.084 39 V CA -2.601 59.571 62.300 -0.212 0.000 0.963 39 V CB 3.312 34.866 31.823 -0.449 0.000 1.025 39 V HN 0.620 8.715 8.190 -0.158 0.000 0.432 40 S N 1.350 116.979 115.700 -0.118 0.000 2.536 40 S HA 0.785 nan 4.470 nan 0.000 0.287 40 S C -1.100 173.579 174.600 0.131 0.000 1.101 40 S CA -0.616 57.583 58.200 -0.002 0.000 0.950 40 S CB 2.982 66.178 63.200 -0.008 0.000 1.056 40 S HN 0.041 8.297 8.310 -0.091 0.000 0.481 41 E N 1.294 121.598 120.200 0.173 0.000 2.340 41 E HA 0.310 nan 4.350 nan 0.000 0.273 41 E C -2.124 174.464 176.600 -0.019 0.000 0.891 41 E CA -1.769 54.702 56.400 0.118 0.000 0.757 41 E CB 4.329 34.051 29.700 0.036 0.000 1.231 41 E HN 0.065 8.500 8.360 0.125 0.000 0.439 42 Q N 1.365 120.918 119.800 -0.412 0.000 2.230 42 Q HA 0.481 nan 4.340 nan 0.000 0.253 42 Q C -1.139 174.621 176.000 -0.400 0.000 0.919 42 Q CA -0.865 54.503 55.803 -0.724 0.000 0.908 42 Q CB 1.763 29.699 28.738 -1.338 0.000 1.245 42 Q HN -0.024 8.044 8.270 -0.337 0.000 0.437 43 V N 6.679 126.370 119.914 -0.373 0.000 2.555 43 V HA 0.520 nan 4.120 nan 0.000 0.302 43 V C -2.343 173.679 176.094 -0.120 0.000 1.038 43 V CA -3.521 58.606 62.300 -0.287 0.000 0.887 43 V CB 2.957 34.501 31.823 -0.465 0.000 0.991 43 V HN 0.710 8.648 8.190 -0.419 0.000 0.434 44 P HA 0.146 nan 4.420 nan 0.000 0.271 44 P C -0.678 176.740 177.300 0.196 0.000 1.218 44 P CA -0.754 62.392 63.100 0.077 0.000 0.780 44 P CB 0.433 32.145 31.700 0.020 0.000 0.901 45 T N 5.142 119.753 114.554 0.095 0.000 4.098 45 T HA 0.151 nan 4.350 nan 0.000 0.291 45 T C -1.525 172.985 174.700 -0.317 0.000 1.440 45 T CA 0.581 62.532 62.100 -0.248 0.000 1.164 45 T CB -1.383 67.212 68.868 -0.455 0.000 1.313 45 T HN 0.094 8.669 8.240 0.092 -0.280 0.951 46 V N 3.447 123.193 119.914 -0.280 0.000 2.612 46 V HA 0.545 nan 4.120 nan 0.000 0.301 46 V C -1.174 174.671 176.094 -0.414 0.000 1.059 46 V CA -1.195 60.939 62.300 -0.276 0.000 0.886 46 V CB 3.326 35.107 31.823 -0.070 0.000 1.007 46 V HN -0.090 7.948 8.190 -0.171 0.050 0.426 47 F N 7.407 127.015 119.950 -0.570 0.000 2.629 47 F HA -0.140 nan 4.527 nan 0.000 0.369 47 F C 1.025 176.388 175.800 -0.728 0.000 1.125 47 F CA 2.741 60.139 58.000 -1.004 0.000 1.330 47 F CB -0.265 37.771 39.000 -1.605 0.000 1.071 47 F HN 0.318 8.369 8.300 -0.799 -0.230 0.595 48 Y N -1.362 119.169 120.300 0.386 0.000 2.738 48 Y HA -0.671 nan 4.550 nan 0.000 0.480 48 Y C 1.289 177.303 175.900 0.190 0.000 1.246 48 Y CA 2.824 61.116 58.100 0.320 0.000 2.651 48 Y CB -2.469 36.103 38.460 0.186 0.000 0.998 48 Y HN 0.507 9.066 8.280 0.465 0.000 0.546 49 K N 0.198 120.738 120.400 0.233 0.000 2.057 49 K HA -0.401 nan 4.320 nan 0.000 0.207 49 K C 1.745 178.402 176.600 0.096 0.000 1.049 49 K CA 3.195 59.564 56.287 0.138 0.000 0.931 49 K CB 0.088 32.647 32.500 0.097 0.000 0.714 49 K HN -0.250 8.067 8.250 0.216 0.063 0.440 50 S N -0.481 115.269 115.700 0.084 0.000 2.392 50 S HA -0.343 nan 4.470 nan 0.000 0.232 50 S C 2.054 176.688 174.600 0.057 0.000 1.041 50 S CA 3.548 61.788 58.200 0.067 0.000 1.026 50 S CB -0.503 62.773 63.200 0.126 0.000 0.845 50 S HN -0.249 8.099 8.310 0.063 0.000 0.465 51 L N 1.997 123.281 121.223 0.101 0.000 2.109 51 L HA -0.162 nan 4.340 nan 0.000 0.207 51 L C 1.580 178.489 176.870 0.064 0.000 1.086 51 L CA 2.155 57.036 54.840 0.068 0.000 0.760 51 L CB -0.928 41.181 42.059 0.083 0.000 0.910 51 L HN -0.806 7.496 8.230 0.162 0.025 0.437 52 A N 0.067 122.936 122.820 0.082 0.000 1.898 52 A HA -0.281 nan 4.320 nan 0.000 0.216 52 A C 2.307 179.910 177.584 0.033 0.000 1.181 52 A CA 3.419 55.493 52.037 0.062 0.000 0.620 52 A CB -0.845 18.199 19.000 0.074 0.000 0.819 52 A HN -0.465 7.674 8.150 0.112 0.078 0.442 53 V N -0.217 119.709 119.914 0.020 0.000 2.407 53 V HA -0.385 nan 4.120 nan 0.000 0.248 53 V C 1.773 177.858 176.094 -0.016 0.000 1.055 53 V CA 4.127 66.421 62.300 -0.008 0.000 1.049 53 V CB -0.943 30.860 31.823 -0.032 0.000 0.662 53 V HN -0.133 8.076 8.190 0.031 0.000 0.455 54 L N -0.517 120.696 121.223 -0.017 0.000 2.046 54 L HA -0.371 nan 4.340 nan 0.000 0.208 54 L C 1.538 178.404 176.870 -0.007 0.000 1.077 54 L CA 3.530 58.357 54.840 -0.023 0.000 0.747 54 L CB -0.274 41.772 42.059 -0.022 0.000 0.896 54 L HN -0.240 7.985 8.230 -0.009 0.000 0.432 55 R N -1.442 119.066 120.500 0.013 0.000 2.091 55 R HA -0.441 nan 4.340 nan 0.000 0.238 55 R C 2.425 178.729 176.300 0.007 0.000 1.136 55 R CA 3.919 60.034 56.100 0.025 0.000 0.959 55 R CB -0.443 29.886 30.300 0.048 0.000 0.856 55 R HN -0.175 8.108 8.270 0.022 0.000 0.437 56 E N -1.087 119.114 120.200 0.002 0.000 2.077 56 E HA -0.280 nan 4.350 nan 0.000 0.193 56 E C 2.214 178.802 176.600 -0.019 0.000 0.989 56 E CA 2.628 59.022 56.400 -0.011 0.000 0.800 56 E CB -0.547 29.146 29.700 -0.011 0.000 0.746 56 E HN -0.391 7.974 8.360 0.007 0.000 0.452 57 A N -0.278 122.543 122.820 0.002 0.000 1.933 57 A HA -0.220 nan 4.320 nan 0.000 0.218 57 A C 2.342 179.956 177.584 0.051 0.000 1.175 57 A CA 3.062 55.134 52.037 0.059 0.000 0.628 57 A CB -0.765 18.282 19.000 0.078 0.000 0.814 57 A HN -0.208 7.867 8.150 -0.001 0.074 0.444 58 I N -1.772 118.789 120.570 -0.016 0.000 2.226 58 I HA -0.627 nan 4.170 nan 0.000 0.245 58 I C 2.089 178.160 176.117 -0.077 0.000 1.100 58 I CA 3.952 65.203 61.300 -0.082 0.000 1.374 58 I CB -0.272 37.611 38.000 -0.196 0.000 1.057 58 I HN 0.168 8.289 8.210 -0.021 0.077 0.413 59 K N -0.609 119.759 120.400 -0.054 0.000 2.026 59 K HA -0.276 nan 4.320 nan 0.000 0.208 59 K C 1.757 178.321 176.600 -0.061 0.000 1.048 59 K CA 2.764 59.028 56.287 -0.038 0.000 0.929 59 K CB -0.480 32.007 32.500 -0.021 0.000 0.713 59 K HN -0.358 7.867 8.250 -0.041 0.000 0.439 60 K N -1.928 118.407 120.400 -0.109 0.000 2.057 60 K HA -0.243 nan 4.320 nan 0.000 0.206 60 K C 2.033 178.474 176.600 -0.266 0.000 1.050 60 K CA 2.585 58.744 56.287 -0.213 0.000 0.935 60 K CB 0.393 32.702 32.500 -0.319 0.000 0.715 60 K HN -0.388 7.805 8.250 -0.094 0.000 0.439 61 H N -4.165 114.890 119.070 -0.025 0.000 2.595 61 H HA 0.201 nan 4.556 nan 0.000 0.265 61 H C -0.691 174.625 175.328 -0.021 0.000 0.953 61 H CA 0.824 56.859 56.048 -0.022 0.000 1.197 61 H CB 1.277 31.023 29.762 -0.026 0.000 1.438 61 H HN -0.490 7.747 8.280 -0.072 0.000 0.531 62 Q N -3.579 116.255 119.800 0.056 0.000 2.439 62 Q HA -0.251 nan 4.340 nan 0.000 0.325 62 Q C -2.121 173.916 176.000 0.061 0.000 1.372 62 Q CA 0.294 56.124 55.803 0.045 0.000 0.909 62 Q CB -2.077 26.687 28.738 0.043 0.000 1.167 62 Q HN -0.278 8.003 8.270 0.018 0.000 0.418 63 P HA 0.102 nan 4.420 nan 0.000 0.274 63 P C -1.067 176.240 177.300 0.011 0.000 1.231 63 P CA -0.558 62.549 63.100 0.011 0.000 0.790 63 P CB 0.693 32.377 31.700 -0.027 0.000 0.951 64 D N -0.529 119.880 120.400 0.015 0.000 2.271 64 D HA 0.126 nan 4.640 nan 0.000 0.206 64 D C -0.055 176.226 176.300 -0.031 0.000 0.967 64 D CA 2.717 56.732 54.000 0.024 0.000 0.867 64 D CB 1.947 42.771 40.800 0.039 0.000 0.960 64 D HN 0.066 8.440 8.370 0.007 0.000 0.509 65 I N -2.572 117.973 120.570 -0.042 0.000 2.656 65 I HA 0.525 nan 4.170 nan 0.000 0.292 65 I C -2.266 173.813 176.117 -0.063 0.000 1.144 65 I CA -0.400 60.871 61.300 -0.049 0.000 1.038 65 I CB 4.290 42.269 38.000 -0.036 0.000 1.244 65 I HN -0.722 7.465 8.210 -0.039 0.000 0.420 66 I N 5.462 125.992 120.570 -0.067 0.000 2.466 66 I HA 0.672 nan 4.170 nan 0.000 0.289 66 I C -1.544 174.524 176.117 -0.081 0.000 1.026 66 I CA -0.955 60.299 61.300 -0.076 0.000 1.078 66 I CB 2.748 40.705 38.000 -0.072 0.000 1.249 66 I HN 0.545 8.721 8.210 -0.058 0.000 0.429 67 I N 6.047 126.549 120.570 -0.113 0.000 2.439 67 I HA 0.374 nan 4.170 nan 0.000 0.285 67 I C -1.306 174.674 176.117 -0.229 0.000 1.021 67 I CA -1.459 59.746 61.300 -0.159 0.000 1.091 67 I CB 2.513 40.423 38.000 -0.150 0.000 1.242 67 I HN 0.756 8.896 8.210 -0.116 0.000 0.439 68 C N 8.522 127.631 119.300 -0.318 0.000 2.350 68 C HA 0.601 nan 4.460 nan 0.000 0.348 68 C C -1.187 173.248 174.990 -0.925 0.000 1.260 68 C CA -0.573 58.176 59.018 -0.448 0.000 1.966 68 C CB 0.158 27.765 27.740 -0.221 0.000 2.380 68 C HN 0.233 8.295 8.230 -0.280 0.000 0.535 69 V N 3.713 123.201 119.914 -0.710 0.000 2.680 69 V HA 0.686 nan 4.120 nan 0.000 0.309 69 V C -1.489 174.412 176.094 -0.323 0.000 1.052 69 V CA -1.554 60.372 62.300 -0.625 0.000 0.908 69 V CB 3.015 34.676 31.823 -0.269 0.000 1.001 69 V HN 0.048 7.954 8.190 -0.472 0.000 0.431 70 G N 2.961 111.682 108.800 -0.132 0.000 2.690 70 G HA2 0.567 nan 3.960 nan 0.000 0.291 70 G HA3 0.567 nan 3.960 nan 0.000 0.291 70 G C -3.153 171.987 174.900 0.401 0.000 1.403 70 G CA -1.310 44.024 45.100 0.390 0.000 0.864 70 G HN -0.139 7.985 8.290 -0.277 0.000 0.480 71 Q N 0.374 120.381 119.800 0.346 0.000 2.257 71 Q HA 0.415 nan 4.340 nan 0.000 0.255 71 Q C -1.291 174.772 176.000 0.104 0.000 0.920 71 Q CA -1.215 54.716 55.803 0.213 0.000 0.927 71 Q CB 1.684 30.519 28.738 0.162 0.000 1.229 71 Q HN 0.371 8.834 8.270 0.321 0.000 0.433 72 A N 7.404 130.169 122.820 -0.092 0.000 2.644 72 A HA 0.415 nan 4.320 nan 0.000 0.343 72 A C -1.229 176.111 177.584 -0.406 0.000 1.324 72 A CA -1.608 50.224 52.037 -0.341 0.000 0.846 72 A CB 0.795 19.471 19.000 -0.539 0.000 1.128 72 A HN 1.022 9.036 8.150 -0.049 0.107 0.484 73 G N 0.495 108.942 108.800 -0.588 0.000 2.313 73 G HA2 -0.127 nan 3.960 nan 0.000 0.250 73 G HA3 -0.127 nan 3.960 nan 0.000 0.250 73 G C -0.010 174.513 174.900 -0.630 0.000 1.281 73 G CA 0.459 44.785 45.100 -1.290 0.000 0.917 73 G HN 0.253 8.294 8.290 -0.415 0.000 0.501 74 G N 4.793 113.337 108.800 -0.426 0.000 2.307 74 G HA2 -0.231 nan 3.960 nan 0.000 0.210 74 G HA3 -0.231 nan 3.960 nan 0.000 0.210 74 G C -0.035 174.817 174.900 -0.079 0.000 1.005 74 G CA -0.293 44.744 45.100 -0.105 0.000 0.634 74 G HN 0.190 8.167 8.290 -0.520 0.000 0.496 75 R N 0.596 121.022 120.500 -0.122 0.000 2.577 75 R HA 0.216 nan 4.340 nan 0.000 0.269 75 R C -0.174 176.109 176.300 -0.028 0.000 1.084 75 R CA -1.099 54.964 56.100 -0.063 0.000 1.163 75 R CB 0.923 31.180 30.300 -0.070 0.000 1.100 75 R HN -0.427 7.667 8.270 -0.203 0.054 0.547 76 M N -2.106 117.489 119.600 -0.009 0.000 2.313 76 M HA 0.053 nan 4.480 nan 0.000 0.273 76 M C -0.730 175.569 176.300 -0.002 0.000 1.049 76 M CA 0.531 55.832 55.300 0.002 0.000 1.004 76 M CB 0.767 33.370 32.600 0.004 0.000 1.461 76 M HN 0.186 8.471 8.290 -0.009 0.000 0.514 77 Q N -3.327 116.472 119.800 -0.001 0.000 2.495 77 Q HA 0.242 nan 4.340 nan 0.000 0.287 77 Q C -1.123 174.883 176.000 0.010 0.000 1.078 77 Q CA -1.810 53.994 55.803 0.002 0.000 0.793 77 Q CB 4.169 32.910 28.738 0.006 0.000 1.459 77 Q HN -0.766 7.502 8.270 -0.003 0.000 0.422 78 I N 2.039 122.615 120.570 0.011 0.000 2.471 78 I HA 0.024 nan 4.170 nan 0.000 0.286 78 I C -0.810 175.320 176.117 0.022 0.000 1.079 78 I CA -0.170 61.141 61.300 0.018 0.000 1.398 78 I CB -0.580 37.426 38.000 0.010 0.000 1.403 78 I HN 0.601 8.711 8.210 0.005 0.103 0.530 79 T N 4.607 119.187 114.554 0.044 0.000 2.934 79 T HA 0.586 nan 4.350 nan 0.000 0.328 79 T C -2.561 172.167 174.700 0.047 0.000 1.068 79 T CA -3.380 58.746 62.100 0.043 0.000 1.018 79 T CB 0.182 69.087 68.868 0.061 0.000 1.009 79 T HN 0.706 8.986 8.240 0.067 0.000 0.471 80 P HA 0.021 nan 4.420 nan 0.000 0.264 80 P C -1.042 176.243 177.300 -0.025 0.000 1.193 80 P CA -0.446 62.637 63.100 -0.028 0.000 0.763 80 P CB 0.092 31.768 31.700 -0.041 0.000 0.810 81 E N 3.744 123.929 120.200 -0.025 0.000 2.259 81 E HA 0.141 nan 4.350 nan 0.000 0.281 81 E C -0.062 176.629 176.600 0.152 0.000 1.037 81 E CA -0.731 55.691 56.400 0.037 0.000 0.854 81 E CB -0.076 29.610 29.700 -0.024 0.000 1.051 81 E HN -0.307 8.005 8.360 -0.080 0.000 0.409 82 R N 5.325 125.901 120.500 0.127 0.000 2.161 82 R HA -0.008 nan 4.340 nan 0.000 0.213 82 R C -1.147 175.475 176.300 0.537 0.000 1.055 82 R CA 1.405 57.656 56.100 0.251 0.000 0.996 82 R CB 1.055 31.395 30.300 0.068 0.000 0.901 82 R HN 0.451 8.707 8.270 -0.024 0.000 0.456 83 V N -6.349 113.856 119.914 0.486 0.000 2.808 83 V HA 0.506 nan 4.120 nan 0.000 0.308 83 V C -2.294 173.839 176.094 0.064 0.000 1.099 83 V CA -2.679 59.770 62.300 0.248 0.000 0.920 83 V CB 2.881 34.786 31.823 0.137 0.000 1.014 83 V HN -0.628 7.836 8.190 0.456 0.000 0.425 84 A N 4.021 126.607 122.820 -0.390 0.000 2.324 84 A HA 0.826 nan 4.320 nan 0.000 0.330 84 A C -2.382 175.177 177.584 -0.042 0.000 1.165 84 A CA -2.424 49.351 52.037 -0.436 0.000 0.813 84 A CB 2.531 20.976 19.000 -0.925 0.000 1.197 84 A HN 0.642 8.569 8.150 -0.372 0.000 0.484 85 I N 0.663 121.236 120.570 0.006 0.000 2.603 85 I HA 0.224 nan 4.170 nan 0.000 0.300 85 I C -1.260 174.679 176.117 -0.297 0.000 1.017 85 I CA -1.838 59.415 61.300 -0.078 0.000 1.098 85 I CB 4.313 42.285 38.000 -0.046 0.000 1.279 85 I HN -0.204 8.283 8.210 0.009 -0.271 0.437 86 N N 6.673 125.076 118.700 -0.496 0.000 3.245 86 N HA 0.096 nan 4.740 nan 0.000 0.296 86 N C -1.699 173.568 175.510 -0.405 0.000 1.254 86 N CA -0.617 51.922 53.050 -0.853 0.000 1.190 86 N CB -0.816 37.276 38.487 -0.659 0.000 1.460 86 N HN 0.250 8.446 8.380 -0.307 0.000 0.538 87 L N 0.386 121.453 121.223 -0.259 0.000 2.565 87 L HA 0.224 nan 4.340 nan 0.000 0.261 87 L C -2.302 174.549 176.870 -0.032 0.000 0.932 87 L CA -0.321 54.448 54.840 -0.118 0.000 0.878 87 L CB 3.817 45.825 42.059 -0.085 0.000 1.333 87 L HN -0.543 7.498 8.230 -0.261 0.033 0.409 88 N N 4.593 123.268 118.700 -0.042 0.000 2.446 88 N HA 0.328 nan 4.740 nan 0.000 0.265 88 N C -2.333 173.112 175.510 -0.108 0.000 0.975 88 N CA -0.432 52.567 53.050 -0.084 0.000 0.928 88 N CB 1.985 40.270 38.487 -0.337 0.000 1.160 88 N HN 0.743 9.083 8.380 -0.068 0.000 0.495 89 E N 5.140 125.337 120.200 -0.004 0.000 2.502 89 E HA 0.303 nan 4.350 nan 0.000 0.261 89 E C -2.063 174.605 176.600 0.113 0.000 0.974 89 E CA -1.028 55.381 56.400 0.014 0.000 0.795 89 E CB 1.718 31.431 29.700 0.023 0.000 1.385 89 E HN 0.527 8.943 8.360 0.094 0.000 0.400 90 A N 6.735 129.622 122.820 0.111 0.000 2.260 90 A HA 0.389 nan 4.320 nan 0.000 0.312 90 A C -0.360 177.310 177.584 0.143 0.000 1.321 90 A CA -0.940 51.266 52.037 0.281 0.000 0.928 90 A CB 0.762 19.975 19.000 0.354 0.000 1.158 90 A HN 0.917 9.068 8.150 0.001 0.000 0.542 91 R N 4.207 124.752 120.500 0.075 0.000 2.115 91 R HA -0.123 nan 4.340 nan 0.000 0.230 91 R C 0.333 176.635 176.300 0.003 0.000 1.111 91 R CA 1.477 57.580 56.100 0.004 0.000 0.976 91 R CB -0.017 30.253 30.300 -0.050 0.000 0.870 91 R HN 0.731 9.049 8.270 0.080 0.000 0.445 92 I N -2.035 118.535 120.570 -0.000 0.000 2.828 92 I HA 0.352 nan 4.170 nan 0.000 0.302 92 I C -2.726 173.532 176.117 0.235 0.000 1.101 92 I CA -3.616 57.714 61.300 0.049 0.000 1.031 92 I CB 2.535 40.496 38.000 -0.065 0.000 1.231 92 I HN -0.637 7.531 8.210 -0.005 0.038 0.427 93 P HA 0.116 nan 4.420 nan 0.000 0.275 93 P C -1.709 175.885 177.300 0.490 0.000 1.228 93 P CA -0.564 62.727 63.100 0.319 0.000 0.786 93 P CB 0.613 32.430 31.700 0.195 0.000 0.927 94 D N 2.242 122.904 120.400 0.436 0.000 2.356 94 D HA -0.051 nan 4.640 nan 0.000 0.258 94 D C 1.455 177.982 176.300 0.379 0.000 1.279 94 D CA -0.621 53.586 54.000 0.345 0.000 1.016 94 D CB 0.397 41.143 40.800 -0.089 0.000 1.107 94 D HN 0.032 8.634 8.370 0.387 0.000 0.544 95 N N -1.431 117.454 118.700 0.307 0.000 2.443 95 N HA -0.208 nan 4.740 nan 0.000 0.184 95 N C 1.119 176.718 175.510 0.148 0.000 1.037 95 N CA 2.278 55.485 53.050 0.262 0.000 0.896 95 N CB 0.345 38.964 38.487 0.220 0.000 0.959 95 N HN 0.022 8.504 8.380 0.170 0.000 0.442 96 E N -2.872 117.402 120.200 0.123 0.000 2.558 96 E HA 0.142 nan 4.350 nan 0.000 0.205 96 E C -0.032 176.634 176.600 0.110 0.000 1.006 96 E CA -0.567 55.893 56.400 0.101 0.000 0.961 96 E CB 0.209 29.962 29.700 0.088 0.000 1.044 96 E HN -0.572 8.047 8.360 0.115 -0.190 0.465 97 G N -0.363 108.516 108.800 0.133 0.000 2.176 97 G HA2 -0.443 nan 3.960 nan 0.000 0.253 97 G HA3 -0.443 nan 3.960 nan 0.000 0.253 97 G C -0.528 174.451 174.900 0.132 0.000 0.979 97 G CA 0.188 45.362 45.100 0.122 0.000 0.641 97 G HN 0.121 8.368 8.290 0.159 0.139 0.530 98 N N 2.178 120.971 118.700 0.155 0.000 2.497 98 N HA -0.142 nan 4.740 nan 0.000 0.271 98 N C -1.464 174.137 175.510 0.151 0.000 1.142 98 N CA 0.562 53.701 53.050 0.149 0.000 0.965 98 N CB 0.677 39.263 38.487 0.164 0.000 1.077 98 N HN -0.376 8.272 8.380 0.157 -0.174 0.462 99 Q N 3.032 122.876 119.800 0.074 0.000 3.122 99 Q HA 0.403 nan 4.340 nan 0.000 0.282 99 Q C -2.382 173.582 176.000 -0.060 0.000 0.947 99 Q CA -3.259 52.577 55.803 0.056 0.000 0.812 99 Q CB 1.809 30.600 28.738 0.089 0.000 1.333 99 Q HN 0.287 8.593 8.270 0.060 0.000 0.430 100 P HA 0.035 nan 4.420 nan 0.000 0.271 100 P C -2.563 174.641 177.300 -0.161 0.000 1.216 100 P CA -0.113 62.849 63.100 -0.231 0.000 0.776 100 P CB 1.343 32.790 31.700 -0.421 0.000 0.881 101 V N 1.264 121.123 119.914 -0.093 0.000 2.577 101 V HA 0.138 nan 4.120 nan 0.000 0.303 101 V C 0.492 176.554 176.094 -0.053 0.000 1.042 101 V CA -0.660 61.607 62.300 -0.056 0.000 0.872 101 V CB 1.832 33.638 31.823 -0.029 0.000 0.998 101 V HN 0.191 8.332 8.190 -0.081 0.000 0.423 102 G N 7.247 116.018 108.800 -0.048 0.000 2.249 102 G HA2 -0.334 nan 3.960 nan 0.000 0.273 102 G HA3 -0.334 nan 3.960 nan 0.000 0.273 102 G C -1.099 173.770 174.900 -0.053 0.000 1.036 102 G CA 0.538 45.611 45.100 -0.045 0.000 0.824 102 G HN -0.036 8.383 8.290 -0.044 -0.155 0.504 103 E N -0.277 119.883 120.200 -0.066 0.000 2.179 103 E HA 0.270 nan 4.350 nan 0.000 0.275 103 E C -1.207 175.359 176.600 -0.055 0.000 0.945 103 E CA -1.798 54.567 56.400 -0.057 0.000 0.792 103 E CB 2.127 31.790 29.700 -0.062 0.000 1.125 103 E HN -0.812 7.499 8.360 -0.081 0.000 0.397 104 D N 5.445 125.815 120.400 -0.049 0.000 2.362 104 D HA 0.073 nan 4.640 nan 0.000 0.242 104 D C 0.384 176.667 176.300 -0.029 0.000 1.132 104 D CA 0.946 54.904 54.000 -0.069 0.000 0.907 104 D CB 0.653 41.419 40.800 -0.058 0.000 1.195 104 D HN 0.296 8.642 8.370 -0.041 0.000 0.429 105 I N 0.745 121.266 120.570 -0.082 0.000 2.429 105 I HA -0.041 nan 4.170 nan 0.000 0.247 105 I C 0.702 176.870 176.117 0.086 0.000 1.099 105 I CA 1.949 63.274 61.300 0.042 0.000 1.422 105 I CB 1.205 39.169 38.000 -0.060 0.000 1.112 105 I HN 0.325 8.705 8.210 -0.223 -0.303 0.430 106 S N -0.702 115.039 115.700 0.069 0.000 2.566 106 S HA 0.187 nan 4.470 nan 0.000 0.324 106 S C -1.281 173.354 174.600 0.058 0.000 1.081 106 S CA -1.685 56.595 58.200 0.133 0.000 1.105 106 S CB 1.132 64.507 63.200 0.292 0.000 0.981 106 S HN -0.202 8.456 8.310 -0.051 -0.379 0.464 107 Q N 9.458 129.279 119.800 0.036 0.000 2.262 107 Q HA -0.124 nan 4.340 nan 0.000 0.272 107 Q C 0.907 176.915 176.000 0.015 0.000 1.076 107 Q CA 1.186 56.995 55.803 0.010 0.000 0.905 107 Q CB -0.480 28.261 28.738 0.004 0.000 1.182 107 Q HN 0.786 9.083 8.270 0.045 0.000 0.390 108 G N 2.808 111.608 108.800 0.001 0.000 2.179 108 G HA2 -0.372 nan 3.960 nan 0.000 0.260 108 G HA3 -0.372 nan 3.960 nan 0.000 0.260 108 G C -0.397 174.510 174.900 0.012 0.000 0.977 108 G CA -0.452 44.648 45.100 0.001 0.000 0.641 108 G HN 0.253 8.537 8.290 -0.012 0.000 0.533 109 G N 1.238 110.065 108.800 0.044 0.000 2.616 109 G HA2 0.121 nan 3.960 nan 0.000 0.268 109 G HA3 0.121 nan 3.960 nan 0.000 0.268 109 G C -2.043 172.860 174.900 0.005 0.000 1.213 109 G CA -0.946 44.204 45.100 0.083 0.000 0.926 109 G HN -0.379 7.782 8.290 0.046 0.156 0.523 110 P HA 0.006 nan 4.420 nan 0.000 0.271 110 P C -0.065 177.153 177.300 -0.136 0.000 1.233 110 P CA -0.510 62.470 63.100 -0.199 0.000 0.789 110 P CB 1.588 33.033 31.700 -0.425 0.000 0.951 111 A N -0.180 122.543 122.820 -0.162 0.000 1.969 111 A HA -0.177 nan 4.320 nan 0.000 0.218 111 A C -0.533 176.963 177.584 -0.146 0.000 1.169 111 A CA 2.628 54.576 52.037 -0.149 0.000 0.635 111 A CB -0.131 18.783 19.000 -0.144 0.000 0.810 111 A HN 0.506 8.553 8.150 -0.172 0.000 0.445 112 A N -6.556 116.136 122.820 -0.213 0.000 2.606 112 A HA 0.622 nan 4.320 nan 0.000 0.293 112 A C -1.824 175.490 177.584 -0.450 0.000 1.082 112 A CA -0.178 51.726 52.037 -0.220 0.000 0.685 112 A CB 2.218 21.012 19.000 -0.343 0.000 1.284 112 A HN -0.759 7.199 8.150 -0.293 0.016 0.408 113 Y N -1.153 118.978 120.300 -0.281 0.000 2.409 113 Y HA 0.233 nan 4.550 nan 0.000 0.343 113 Y C -1.314 174.415 175.900 -0.286 0.000 0.973 113 Y CA -0.909 56.988 58.100 -0.337 0.000 1.064 113 Y CB 3.622 41.833 38.460 -0.416 0.000 1.207 113 Y HN 0.219 8.441 8.280 -0.097 0.000 0.452 114 W N 2.388 123.752 121.300 0.106 0.000 2.184 114 W HA 0.078 nan 4.660 nan 0.000 0.338 114 W C -0.248 176.348 176.519 0.128 0.000 1.257 114 W CA -0.483 56.922 57.345 0.100 0.000 1.243 114 W CB 0.913 30.433 29.460 0.100 0.000 1.122 114 W HN -0.063 8.233 8.180 0.192 0.000 0.585 115 T N 1.447 116.308 114.554 0.512 0.000 2.906 115 T HA -0.087 nan 4.350 nan 0.000 0.320 115 T C 0.806 175.662 174.700 0.261 0.000 1.088 115 T CA 1.485 63.849 62.100 0.441 0.000 1.120 115 T CB 0.789 69.890 68.868 0.389 0.000 1.000 115 T HN 0.089 8.682 8.240 0.588 0.000 0.550 116 G N 4.011 112.923 108.800 0.186 0.000 3.088 116 G HA2 0.349 nan 3.960 nan 0.000 0.217 116 G HA3 0.349 nan 3.960 nan 0.000 0.217 116 G C -0.777 174.165 174.900 0.070 0.000 1.159 116 G CA -0.378 44.785 45.100 0.105 0.000 0.760 116 G HN 0.225 8.640 8.290 0.207 0.000 0.550 117 L N 0.400 121.665 121.223 0.071 0.000 2.421 117 L HA 0.268 nan 4.340 nan 0.000 0.263 117 L C -1.345 175.541 176.870 0.026 0.000 1.122 117 L CA -2.945 51.916 54.840 0.035 0.000 0.804 117 L CB 0.449 42.518 42.059 0.016 0.000 1.150 117 L HN -0.698 7.532 8.230 0.105 0.063 0.457 118 P HA 0.232 nan 4.420 nan 0.000 0.231 118 P C -0.026 177.267 177.300 -0.012 0.000 1.811 118 P CA -0.434 62.667 63.100 0.001 0.000 1.051 118 P CB -1.926 29.781 31.700 0.012 0.000 1.951 119 I N -3.559 117.004 120.570 -0.012 0.000 2.614 119 I HA -0.308 nan 4.170 nan 0.000 0.258 119 I C 1.113 177.213 176.117 -0.028 0.000 1.189 119 I CA 3.150 64.437 61.300 -0.021 0.000 1.462 119 I CB -0.497 37.490 38.000 -0.022 0.000 1.092 119 I HN -0.202 7.977 8.210 -0.003 0.030 0.442 120 K N 0.413 120.794 120.400 -0.031 0.000 2.167 120 K HA -0.275 nan 4.320 nan 0.000 0.203 120 K C 2.306 178.883 176.600 -0.038 0.000 1.052 120 K CA 3.316 59.585 56.287 -0.029 0.000 0.956 120 K CB -0.402 32.081 32.500 -0.028 0.000 0.735 120 K HN -0.289 8.308 8.250 -0.031 -0.366 0.451 121 R N 0.361 120.828 120.500 -0.054 0.000 2.066 121 R HA -0.266 nan 4.340 nan 0.000 0.232 121 R C 2.327 178.599 176.300 -0.047 0.000 1.131 121 R CA 3.370 59.424 56.100 -0.078 0.000 0.955 121 R CB -0.194 30.033 30.300 -0.122 0.000 0.851 121 R HN -0.363 8.046 8.270 -0.050 -0.169 0.432 122 I N -0.439 120.114 120.570 -0.029 0.000 2.163 122 I HA -0.532 nan 4.170 nan 0.000 0.243 122 I C 1.723 177.830 176.117 -0.017 0.000 1.085 122 I CA 4.430 65.719 61.300 -0.017 0.000 1.347 122 I CB -0.127 37.862 38.000 -0.018 0.000 1.044 122 I HN -0.243 7.950 8.210 -0.029 0.000 0.408 123 V N -0.282 119.621 119.914 -0.019 0.000 2.332 123 V HA -0.521 nan 4.120 nan 0.000 0.248 123 V C 2.242 178.330 176.094 -0.010 0.000 1.055 123 V CA 4.743 67.035 62.300 -0.013 0.000 1.038 123 V CB -0.957 30.859 31.823 -0.012 0.000 0.651 123 V HN 0.033 8.210 8.190 -0.023 0.000 0.450 124 E N -2.310 117.880 120.200 -0.016 0.000 2.150 124 E HA -0.273 nan 4.350 nan 0.000 0.193 124 E C 2.819 179.413 176.600 -0.010 0.000 0.985 124 E CA 2.876 59.268 56.400 -0.014 0.000 0.814 124 E CB -0.798 28.889 29.700 -0.023 0.000 0.752 124 E HN -0.292 8.055 8.360 -0.023 0.000 0.466 125 E N -0.188 120.005 120.200 -0.011 0.000 2.072 125 E HA -0.202 nan 4.350 nan 0.000 0.190 125 E C 2.699 179.302 176.600 0.004 0.000 0.982 125 E CA 2.250 58.650 56.400 -0.001 0.000 0.803 125 E CB -0.300 29.403 29.700 0.006 0.000 0.755 125 E HN -0.249 8.101 8.360 -0.017 0.000 0.453 126 I N 0.095 120.666 120.570 0.003 0.000 2.226 126 I HA -0.496 nan 4.170 nan 0.000 0.245 126 I C 2.008 178.132 176.117 0.012 0.000 1.100 126 I CA 3.977 65.282 61.300 0.009 0.000 1.374 126 I CB -0.193 37.809 38.000 0.005 0.000 1.057 126 I HN 0.005 8.214 8.210 -0.002 0.000 0.413 127 K N -0.774 119.629 120.400 0.006 0.000 2.148 127 K HA -0.302 nan 4.320 nan 0.000 0.204 127 K C 2.738 179.342 176.600 0.007 0.000 1.050 127 K CA 3.303 59.593 56.287 0.005 0.000 0.942 127 K CB -0.348 32.153 32.500 0.001 0.000 0.724 127 K HN -0.327 7.924 8.250 0.002 0.000 0.446 128 K N -0.441 119.963 120.400 0.007 0.000 2.152 128 K HA -0.259 nan 4.320 nan 0.000 0.206 128 K C 1.269 177.877 176.600 0.014 0.000 1.048 128 K CA 2.556 58.848 56.287 0.008 0.000 0.933 128 K CB -0.107 32.397 32.500 0.007 0.000 0.721 128 K HN -0.273 7.979 8.250 0.004 0.000 0.447 129 E N -2.985 117.227 120.200 0.019 0.000 2.403 129 E HA 0.111 nan 4.350 nan 0.000 0.188 129 E C 0.015 176.642 176.600 0.044 0.000 1.056 129 E CA -1.121 55.297 56.400 0.029 0.000 0.892 129 E CB -0.408 29.311 29.700 0.030 0.000 1.049 129 E HN -0.682 7.561 8.360 0.018 0.128 0.465 130 G N -0.941 107.878 108.800 0.031 0.000 2.153 130 G HA2 -0.404 nan 3.960 nan 0.000 0.252 130 G HA3 -0.404 nan 3.960 nan 0.000 0.252 130 G C -1.029 173.879 174.900 0.013 0.000 0.994 130 G CA 0.741 45.857 45.100 0.027 0.000 0.698 130 G HN 0.038 8.154 8.290 0.021 0.187 0.521 131 I N -1.550 119.030 120.570 0.017 0.000 2.569 131 I HA 0.551 nan 4.170 nan 0.000 0.296 131 I C -2.932 173.173 176.117 -0.020 0.000 1.028 131 I CA -3.756 57.532 61.300 -0.020 0.000 1.082 131 I CB 2.678 40.706 38.000 0.048 0.000 1.264 131 I HN -0.815 7.381 8.210 0.026 0.030 0.429 132 P HA 0.097 nan 4.420 nan 0.000 0.271 132 P C -2.121 175.174 177.300 -0.008 0.000 1.216 132 P CA -0.245 62.843 63.100 -0.020 0.000 0.771 132 P CB 0.365 32.049 31.700 -0.027 0.000 0.864 133 A N 2.198 125.018 122.820 -0.001 0.000 2.594 133 A HA 0.802 nan 4.320 nan 0.000 0.295 133 A C -2.705 174.882 177.584 0.006 0.000 1.071 133 A CA -0.796 51.243 52.037 0.003 0.000 0.685 133 A CB 3.651 22.651 19.000 0.000 0.000 1.285 133 A HN -0.072 8.078 8.150 -0.001 0.000 0.405 134 A N 0.023 122.848 122.820 0.008 0.000 2.605 134 A HA 0.394 nan 4.320 nan 0.000 0.294 134 A C -2.576 175.007 177.584 -0.002 0.000 1.062 134 A CA -0.703 51.342 52.037 0.014 0.000 0.682 134 A CB 2.984 22.003 19.000 0.031 0.000 1.278 134 A HN -0.054 8.100 8.150 0.007 0.000 0.410 135 V N -1.394 118.507 119.914 -0.020 0.000 2.607 135 V HA 0.293 nan 4.120 nan 0.000 0.289 135 V C -1.029 174.974 176.094 -0.151 0.000 1.053 135 V CA -1.309 60.922 62.300 -0.115 0.000 0.996 135 V CB 0.686 32.396 31.823 -0.187 0.000 0.995 135 V HN 0.033 8.230 8.190 0.011 0.000 0.476 136 S N 5.997 121.598 115.700 -0.165 0.000 2.565 136 S HA 0.353 nan 4.470 nan 0.000 0.290 136 S C -0.424 174.031 174.600 -0.242 0.000 1.150 136 S CA -1.397 56.756 58.200 -0.079 0.000 1.058 136 S CB 2.495 65.725 63.200 0.050 0.000 1.032 136 S HN 0.113 8.344 8.310 -0.131 0.000 0.510 137 Y N 3.071 123.458 120.300 0.145 0.000 2.531 137 Y HA 0.207 nan 4.550 nan 0.000 0.249 137 Y C -0.395 175.600 175.900 0.158 0.000 1.168 137 Y CA -0.663 57.540 58.100 0.172 0.000 1.226 137 Y CB 0.623 39.172 38.460 0.148 0.000 1.177 137 Y HN 0.198 8.677 8.280 0.331 0.000 0.527 138 T N -0.718 113.979 114.554 0.239 0.000 3.032 138 T HA 0.338 nan 4.350 nan 0.000 0.312 138 T C -2.263 172.551 174.700 0.191 0.000 1.078 138 T CA -1.033 61.182 62.100 0.193 0.000 1.028 138 T CB 2.142 71.096 68.868 0.143 0.000 1.091 138 T HN -0.657 7.707 8.240 0.207 0.000 0.457 139 A N 6.046 128.991 122.820 0.207 0.000 2.545 139 A HA 0.584 nan 4.320 nan 0.000 0.277 139 A C -0.897 176.813 177.584 0.209 0.000 1.301 139 A CA -1.451 50.732 52.037 0.244 0.000 0.935 139 A CB 0.595 19.684 19.000 0.148 0.000 1.093 139 A HN 0.698 8.966 8.150 0.196 0.000 0.519 140 G N -0.119 108.768 108.800 0.146 0.000 2.693 140 G HA2 -0.278 nan 3.960 nan 0.000 0.226 140 G HA3 -0.278 nan 3.960 nan 0.000 0.226 140 G C -0.582 174.397 174.900 0.130 0.000 1.354 140 G CA 0.319 45.494 45.100 0.124 0.000 0.873 140 G HN -0.504 7.788 8.290 0.133 0.078 0.562 141 T N -4.755 109.894 114.554 0.158 0.000 3.399 141 T HA 0.311 nan 4.350 nan 0.000 0.305 141 T C -0.859 174.012 174.700 0.286 0.000 0.983 141 T CA -1.104 61.095 62.100 0.164 0.000 0.967 141 T CB 0.181 69.114 68.868 0.109 0.000 1.186 141 T HN 0.174 8.517 8.240 0.172 0.000 0.504 142 F N 2.884 122.892 119.950 0.096 0.000 2.390 142 F HA 0.344 nan 4.527 nan 0.000 0.314 142 F C -0.098 175.662 175.800 -0.067 0.000 1.012 142 F CA -1.045 57.009 58.000 0.091 0.000 1.122 142 F CB 1.598 40.566 39.000 -0.054 0.000 1.829 142 F HN -0.647 7.762 8.300 0.297 0.070 0.557 143 V N 0.350 119.446 119.914 -1.363 0.000 2.515 143 V HA -0.276 nan 4.120 nan 0.000 0.250 143 V C 2.180 178.060 176.094 -0.356 0.000 1.058 143 V CA 3.331 64.929 62.300 -1.170 0.000 1.064 143 V CB -0.777 30.086 31.823 -1.600 0.000 0.675 143 V HN 0.310 6.805 8.190 -2.825 0.000 0.461 144 C N -0.810 118.354 119.300 -0.226 0.000 2.432 144 C HA -0.385 nan 4.460 nan 0.000 0.277 144 C C 1.922 176.740 174.990 -0.288 0.000 1.249 144 C CA 3.763 62.731 59.018 -0.084 0.000 1.725 144 C CB -1.300 26.444 27.740 0.006 0.000 2.028 144 C HN 0.086 8.166 8.230 -0.250 0.000 0.477 145 N N -1.076 117.561 118.700 -0.106 0.000 2.244 145 N HA -0.306 nan 4.740 nan 0.000 0.183 145 N C 1.167 176.751 175.510 0.124 0.000 1.016 145 N CA 3.182 56.235 53.050 0.005 0.000 0.866 145 N CB -0.091 38.449 38.487 0.090 0.000 0.980 145 N HN -0.206 8.162 8.380 -0.020 0.000 0.430 146 H N 1.759 120.851 119.070 0.036 0.000 2.290 146 H HA -0.305 nan 4.556 nan 0.000 0.298 146 H C 2.113 177.525 175.328 0.139 0.000 1.087 146 H CA 4.095 60.204 56.048 0.101 0.000 1.291 146 H CB 0.193 29.986 29.762 0.052 0.000 1.369 146 H HN -0.430 7.933 8.280 0.172 0.019 0.492 147 L N -1.210 120.101 121.223 0.147 0.000 2.083 147 L HA -0.356 nan 4.340 nan 0.000 0.209 147 L C 1.581 178.571 176.870 0.201 0.000 1.083 147 L CA 3.146 58.069 54.840 0.138 0.000 0.752 147 L CB -0.517 41.696 42.059 0.257 0.000 0.899 147 L HN -0.129 8.228 8.230 0.210 0.000 0.433 148 F N 0.056 120.007 119.950 0.000 0.000 2.102 148 F HA -0.407 nan 4.527 nan 0.000 0.298 148 F C 1.189 177.002 175.800 0.021 0.000 1.105 148 F CA 1.982 59.992 58.000 0.017 0.000 1.239 148 F CB -0.569 38.316 39.000 -0.192 0.000 0.991 148 F HN -0.445 7.953 8.300 0.162 0.000 0.474 149 Y N -0.092 120.165 120.300 -0.072 0.000 2.133 149 Y HA -0.440 nan 4.550 nan 0.000 0.287 149 Y C 1.928 177.761 175.900 -0.113 0.000 1.134 149 Y CA 4.049 62.060 58.100 -0.149 0.000 1.133 149 Y CB 0.353 38.769 38.460 -0.073 0.000 0.987 149 Y HN 0.356 8.762 8.280 0.210 0.000 0.502 150 G N -2.098 106.731 108.800 0.048 0.000 2.469 150 G HA2 -0.484 nan 3.960 nan 0.000 0.220 150 G HA3 -0.484 nan 3.960 nan 0.000 0.220 150 G C 0.676 175.509 174.900 -0.111 0.000 1.136 150 G CA 2.256 47.330 45.100 -0.044 0.000 0.759 150 G HN 0.144 8.499 8.290 0.108 0.000 0.562 151 L N 1.558 122.742 121.223 -0.066 0.000 2.027 151 L HA -0.164 nan 4.340 nan 0.000 0.206 151 L C 1.702 178.457 176.870 -0.191 0.000 1.074 151 L CA 3.285 58.093 54.840 -0.054 0.000 0.745 151 L CB 0.008 42.107 42.059 0.067 0.000 0.898 151 L HN -0.042 8.101 8.230 0.007 0.090 0.433 152 M N -2.792 116.594 119.600 -0.357 0.000 2.319 152 M HA -0.252 nan 4.480 nan 0.000 0.265 152 M C 2.765 178.430 176.300 -1.058 0.000 1.068 152 M CA 0.732 55.651 55.300 -0.634 0.000 1.118 152 M CB -2.034 30.103 32.600 -0.772 0.000 1.395 152 M HN -0.398 7.632 8.290 -0.307 0.077 0.435 153 D N 1.032 120.815 120.400 -1.029 0.000 2.084 153 D HA -0.264 nan 4.640 nan 0.000 0.196 153 D C 2.188 178.272 176.300 -0.360 0.000 0.985 153 D CA 4.060 57.630 54.000 -0.716 0.000 0.826 153 D CB 0.069 40.644 40.800 -0.375 0.000 0.978 153 D HN 0.071 7.903 8.370 -0.865 0.020 0.456 154 E N -0.463 119.613 120.200 -0.208 0.000 2.070 154 E HA -0.348 nan 4.350 nan 0.000 0.197 154 E C 2.813 179.396 176.600 -0.028 0.000 1.004 154 E CA 3.000 59.380 56.400 -0.035 0.000 0.805 154 E CB -0.172 29.585 29.700 0.095 0.000 0.744 154 E HN -0.325 7.912 8.360 -0.206 0.000 0.451 155 I N -0.676 119.841 120.570 -0.088 0.000 2.142 155 I HA -0.481 nan 4.170 nan 0.000 0.240 155 I C 2.430 178.479 176.117 -0.113 0.000 1.078 155 I CA 4.033 65.298 61.300 -0.059 0.000 1.343 155 I CB -0.123 37.810 38.000 -0.112 0.000 1.046 155 I HN 0.247 8.364 8.210 -0.156 0.000 0.405 156 S N -0.214 115.361 115.700 -0.207 0.000 2.370 156 S HA -0.243 nan 4.470 nan 0.000 0.226 156 S C 1.589 176.108 174.600 -0.135 0.000 1.033 156 S CA 2.976 61.094 58.200 -0.136 0.000 1.011 156 S CB 0.002 63.133 63.200 -0.116 0.000 0.852 156 S HN -0.231 7.878 8.310 -0.335 0.000 0.457 157 R N -2.886 117.466 120.500 -0.247 0.000 2.140 157 R HA -0.023 nan 4.340 nan 0.000 0.213 157 R C 1.747 177.759 176.300 -0.480 0.000 1.059 157 R CA 2.030 57.896 56.100 -0.389 0.000 1.000 157 R CB 1.046 30.994 30.300 -0.588 0.000 0.910 157 R HN -0.370 7.735 8.270 -0.275 0.000 0.455 158 H N -6.590 112.366 119.070 -0.190 0.000 3.457 158 H HA 0.219 nan 4.556 nan 0.000 0.255 158 H C -0.371 174.634 175.328 -0.538 0.000 1.082 158 H CA 0.268 56.081 56.048 -0.390 0.000 1.189 158 H CB 3.247 32.654 29.762 -0.591 0.000 1.511 158 H HN -0.296 7.816 8.280 -0.280 0.000 0.527 159 H N -0.396 118.731 119.070 0.094 0.000 2.597 159 H HA 0.437 nan 4.556 nan 0.000 0.225 159 H C -1.845 173.467 175.328 -0.027 0.000 1.422 159 H CA -2.223 53.869 56.048 0.073 0.000 1.335 159 H CB 0.376 30.123 29.762 -0.024 0.000 1.783 159 H HN -0.114 8.026 8.280 -0.048 0.111 0.513 160 P HA -0.151 nan 4.420 nan 0.000 0.228 160 P C -0.219 177.126 177.300 0.075 0.000 1.151 160 P CA 1.654 64.794 63.100 0.067 0.000 0.770 160 P CB -0.345 31.398 31.700 0.072 0.000 0.786 161 H N -4.784 114.322 119.070 0.059 0.000 2.535 161 H HA 0.032 nan 4.556 nan 0.000 0.273 161 H C -0.246 175.108 175.328 0.042 0.000 0.983 161 H CA -0.556 55.520 56.048 0.046 0.000 1.238 161 H CB -0.181 29.609 29.762 0.046 0.000 1.412 161 H HN -0.238 8.139 8.280 0.291 0.077 0.562 162 I N 1.630 121.890 120.570 -0.518 0.000 2.529 162 I HA -0.161 nan 4.170 nan 0.000 0.284 162 I C -0.704 175.332 176.117 -0.136 0.000 1.082 162 I CA 0.446 61.535 61.300 -0.352 0.000 1.406 162 I CB 0.408 38.190 38.000 -0.364 0.000 1.405 162 I HN -0.424 7.474 8.210 -0.438 0.049 0.548 163 R N 7.005 127.459 120.500 -0.076 0.000 2.229 163 R HA 0.246 nan 4.340 nan 0.000 0.328 163 R C -1.307 174.977 176.300 -0.027 0.000 1.009 163 R CA -0.823 55.261 56.100 -0.028 0.000 0.864 163 R CB 1.223 31.518 30.300 -0.008 0.000 1.085 163 R HN 0.167 8.390 8.270 -0.078 0.000 0.453 164 G N 1.892 110.690 108.800 -0.002 0.000 2.605 164 G HA2 0.839 nan 3.960 nan 0.000 0.296 164 G HA3 0.839 nan 3.960 nan 0.000 0.296 164 G C -2.540 172.403 174.900 0.071 0.000 1.304 164 G CA -1.497 43.609 45.100 0.010 0.000 0.941 164 G HN 0.117 8.416 8.290 0.015 0.000 0.475 165 G N -2.113 106.721 108.800 0.056 0.000 2.489 165 G HA2 0.314 nan 3.960 nan 0.000 0.305 165 G HA3 0.314 nan 3.960 nan 0.000 0.305 165 G C -3.426 171.388 174.900 -0.144 0.000 1.311 165 G CA 0.056 45.183 45.100 0.044 0.000 0.813 165 G HN -0.322 7.971 8.290 0.006 0.000 0.480 166 F N -1.140 118.437 119.950 -0.621 0.000 2.588 166 F HA 0.979 nan 4.527 nan 0.000 0.310 166 F C -2.293 173.232 175.800 -0.459 0.000 1.082 166 F CA -1.687 55.924 58.000 -0.648 0.000 0.929 166 F CB 4.186 42.494 39.000 -1.153 0.000 1.254 166 F HN 0.075 8.123 8.300 -0.420 0.000 0.455 167 I N 3.824 124.055 120.570 -0.565 0.000 2.499 167 I HA 0.420 nan 4.170 nan 0.000 0.288 167 I C -2.181 173.822 176.117 -0.189 0.000 1.048 167 I CA -0.862 60.294 61.300 -0.240 0.000 1.062 167 I CB 3.527 41.405 38.000 -0.203 0.000 1.238 167 I HN 0.752 8.276 8.210 -1.143 0.000 0.426 168 H N 6.819 125.933 119.070 0.072 0.000 2.487 168 H HA 0.667 nan 4.556 nan 0.000 0.333 168 H C -0.837 174.508 175.328 0.029 0.000 1.114 168 H CA -1.064 55.059 56.048 0.124 0.000 1.310 168 H CB 2.302 32.167 29.762 0.172 0.000 1.462 168 H HN 0.673 8.983 8.280 0.215 0.098 0.516 169 I N -2.244 118.432 120.570 0.177 0.000 2.740 169 I HA 0.670 nan 4.170 nan 0.000 0.303 169 I C -2.553 173.588 176.117 0.039 0.000 1.044 169 I CA -4.046 57.302 61.300 0.080 0.000 1.064 169 I CB 2.015 40.053 38.000 0.063 0.000 1.249 169 I HN 0.615 8.975 8.210 0.250 0.000 0.433 170 P HA -0.054 nan 4.420 nan 0.000 0.272 170 P C -1.549 175.779 177.300 0.047 0.000 1.254 170 P CA -0.439 62.651 63.100 -0.017 0.000 0.795 170 P CB 0.453 32.164 31.700 0.020 0.000 1.022 171 Y N -3.310 117.013 120.300 0.039 0.000 2.607 171 Y HA -0.201 nan 4.550 nan 0.000 0.348 171 Y C 0.791 176.715 175.900 0.039 0.000 1.261 171 Y CA 1.027 59.152 58.100 0.042 0.000 1.480 171 Y CB 0.598 39.076 38.460 0.031 0.000 1.358 171 Y HN 0.089 8.372 8.280 0.005 0.000 0.630 172 I N -4.822 115.880 120.570 0.220 0.000 2.783 172 I HA 0.416 nan 4.170 nan 0.000 0.312 172 I C -0.900 175.264 176.117 0.079 0.000 0.988 172 I CA -3.174 58.200 61.300 0.123 0.000 1.182 172 I CB -0.265 37.790 38.000 0.092 0.000 1.368 172 I HN 0.407 9.122 8.210 0.239 -0.361 0.511 173 P HA -0.246 nan 4.420 nan 0.000 0.216 173 P C 1.160 178.454 177.300 -0.010 0.000 1.150 173 P CA 3.063 66.176 63.100 0.022 0.000 0.843 173 P CB -0.327 31.388 31.700 0.025 0.000 0.787 174 E N -3.634 116.564 120.200 -0.004 0.000 2.333 174 E HA -0.237 nan 4.350 nan 0.000 0.198 174 E C 1.788 178.354 176.600 -0.056 0.000 1.007 174 E CA 2.911 59.299 56.400 -0.019 0.000 0.845 174 E CB -1.269 28.431 29.700 -0.001 0.000 0.766 174 E HN 0.548 8.881 8.360 0.015 0.036 0.507 175 Q N -3.757 115.985 119.800 -0.096 0.000 2.319 175 Q HA 0.113 nan 4.340 nan 0.000 0.202 175 Q C 0.272 176.065 176.000 -0.344 0.000 0.896 175 Q CA 0.816 56.489 55.803 -0.217 0.000 0.942 175 Q CB 1.076 29.644 28.738 -0.283 0.000 1.083 175 Q HN -0.145 7.910 8.270 -0.066 0.176 0.510 176 T N -3.228 111.191 114.554 -0.225 0.000 3.269 176 T HA 0.287 nan 4.350 nan 0.000 0.269 176 T C 0.132 174.769 174.700 -0.106 0.000 0.993 176 T CA -0.793 61.188 62.100 -0.198 0.000 0.909 176 T CB -0.602 68.199 68.868 -0.113 0.000 1.115 176 T HN -0.228 7.772 8.240 -0.137 0.158 0.543 177 L N -0.497 120.669 121.223 -0.095 0.000 2.162 177 L HA -0.053 nan 4.340 nan 0.000 0.205 177 L C 1.510 178.349 176.870 -0.052 0.000 1.086 177 L CA 2.327 57.132 54.840 -0.058 0.000 0.778 177 L CB -0.204 41.827 42.059 -0.047 0.000 0.928 177 L HN 0.079 8.167 8.230 -0.118 0.072 0.446 178 Q N -3.274 116.488 119.800 -0.063 0.000 2.396 178 Q HA -0.055 nan 4.340 nan 0.000 0.209 178 Q C -1.181 174.790 176.000 -0.048 0.000 0.906 178 Q CA 0.648 56.421 55.803 -0.049 0.000 0.927 178 Q CB 0.499 29.209 28.738 -0.048 0.000 1.069 178 Q HN 0.214 8.436 8.270 -0.081 0.000 0.523 179 K N -0.535 119.826 120.400 -0.065 0.000 2.535 179 K HA 0.174 nan 4.320 nan 0.000 0.253 179 K C -1.435 175.140 176.600 -0.042 0.000 0.953 179 K CA -0.944 55.314 56.287 -0.049 0.000 0.863 179 K CB 0.896 33.360 32.500 -0.059 0.000 1.111 179 K HN -0.541 7.655 8.250 -0.091 0.000 0.431 180 S N 3.087 118.777 115.700 -0.016 0.000 2.510 180 S HA -0.027 nan 4.470 nan 0.000 0.279 180 S C -0.551 174.065 174.600 0.026 0.000 1.284 180 S CA 0.741 58.939 58.200 -0.002 0.000 1.059 180 S CB 0.097 63.299 63.200 0.004 0.000 0.901 180 S HN 0.199 8.503 8.310 -0.010 0.000 0.491 181 A N 4.701 127.549 122.820 0.047 0.000 2.606 181 A HA 0.449 nan 4.320 nan 0.000 0.293 181 A C -3.083 174.572 177.584 0.118 0.000 1.082 181 A CA -1.587 50.521 52.037 0.118 0.000 0.685 181 A CB 0.925 20.070 19.000 0.243 0.000 1.284 181 A HN 0.036 8.203 8.150 0.028 0.000 0.408 182 P HA 0.167 nan 4.420 nan 0.000 0.274 182 P C -1.875 175.505 177.300 0.134 0.000 1.246 182 P CA -0.231 62.923 63.100 0.090 0.000 0.795 182 P CB 0.717 32.450 31.700 0.056 0.000 1.006 183 S N -2.005 113.751 115.700 0.093 0.000 2.615 183 S HA 0.519 nan 4.470 nan 0.000 0.269 183 S C -1.804 172.833 174.600 0.062 0.000 1.161 183 S CA -0.728 57.539 58.200 0.112 0.000 0.817 183 S CB 2.914 66.183 63.200 0.116 0.000 1.131 183 S HN -0.296 8.050 8.310 0.059 0.000 0.467 184 L N 0.274 121.537 121.223 0.067 0.000 2.370 184 L HA 0.473 nan 4.340 nan 0.000 0.266 184 L C -1.120 175.804 176.870 0.089 0.000 1.002 184 L CA -1.227 53.640 54.840 0.046 0.000 0.818 184 L CB 3.383 45.462 42.059 0.035 0.000 1.325 184 L HN -0.023 8.263 8.230 0.093 0.000 0.418 185 S N 0.363 116.144 115.700 0.136 0.000 2.593 185 S HA 0.020 nan 4.470 nan 0.000 0.269 185 S C 1.107 175.772 174.600 0.108 0.000 1.334 185 S CA -0.609 57.671 58.200 0.132 0.000 1.015 185 S CB 1.173 64.475 63.200 0.171 0.000 0.912 185 S HN 0.381 8.788 8.310 0.161 0.000 0.541 186 L N 1.582 122.842 121.223 0.062 0.000 2.191 186 L HA -0.257 nan 4.340 nan 0.000 0.212 186 L C 0.838 177.713 176.870 0.008 0.000 1.103 186 L CA 2.912 57.772 54.840 0.034 0.000 0.769 186 L CB -0.367 41.700 42.059 0.013 0.000 0.908 186 L HN 0.658 8.922 8.230 0.056 0.000 0.438 187 D N -3.492 116.898 120.400 -0.017 0.000 2.149 187 D HA -0.221 nan 4.640 nan 0.000 0.201 187 D C 2.732 178.966 176.300 -0.110 0.000 0.972 187 D CA 3.695 57.642 54.000 -0.089 0.000 0.835 187 D CB -0.858 39.848 40.800 -0.157 0.000 0.966 187 D HN 0.501 8.859 8.370 -0.004 0.010 0.476 188 H N 0.991 120.057 119.070 -0.007 0.000 2.389 188 H HA -0.180 nan 4.556 nan 0.000 0.299 188 H C 2.631 177.954 175.328 -0.008 0.000 1.081 188 H CA 3.726 59.771 56.048 -0.006 0.000 1.345 188 H CB 0.211 29.974 29.762 0.001 0.000 1.393 188 H HN -0.807 7.526 8.280 0.089 0.000 0.520 189 I N -0.902 119.734 120.570 0.111 0.000 2.202 189 I HA -0.531 nan 4.170 nan 0.000 0.242 189 I C 1.534 177.658 176.117 0.011 0.000 1.091 189 I CA 4.436 65.768 61.300 0.054 0.000 1.368 189 I CB 0.063 38.092 38.000 0.048 0.000 1.058 189 I HN -0.085 8.200 8.210 0.124 0.000 0.410 190 T N -2.048 112.499 114.554 -0.012 0.000 2.904 190 T HA -0.308 nan 4.350 nan 0.000 0.267 190 T C 1.750 176.427 174.700 -0.039 0.000 1.059 190 T CA 3.943 66.018 62.100 -0.042 0.000 1.137 190 T CB -0.721 68.109 68.868 -0.063 0.000 0.879 190 T HN 0.043 8.278 8.240 -0.009 0.000 0.467 191 K N 1.970 122.351 120.400 -0.030 0.000 2.057 191 K HA -0.327 nan 4.320 nan 0.000 0.206 191 K C 1.639 178.234 176.600 -0.009 0.000 1.050 191 K CA 3.117 59.389 56.287 -0.026 0.000 0.935 191 K CB -0.197 32.285 32.500 -0.031 0.000 0.715 191 K HN -0.355 7.877 8.250 -0.031 0.000 0.439 192 A N -0.100 122.725 122.820 0.009 0.000 1.902 192 A HA -0.230 nan 4.320 nan 0.000 0.217 192 A C 2.398 179.972 177.584 -0.017 0.000 1.181 192 A CA 3.036 55.077 52.037 0.007 0.000 0.623 192 A CB -0.757 18.253 19.000 0.018 0.000 0.818 192 A HN -0.122 8.042 8.150 0.024 0.000 0.443 193 L N -1.854 119.351 121.223 -0.029 0.000 2.093 193 L HA -0.318 nan 4.340 nan 0.000 0.208 193 L C 1.977 178.816 176.870 -0.051 0.000 1.085 193 L CA 2.853 57.663 54.840 -0.050 0.000 0.755 193 L CB -0.853 41.169 42.059 -0.062 0.000 0.904 193 L HN -0.143 8.073 8.230 -0.024 0.000 0.435 194 K N 0.037 120.410 120.400 -0.045 0.000 2.097 194 K HA -0.269 nan 4.320 nan 0.000 0.205 194 K C 2.626 179.207 176.600 -0.031 0.000 1.050 194 K CA 3.514 59.774 56.287 -0.044 0.000 0.938 194 K CB -0.125 32.349 32.500 -0.044 0.000 0.718 194 K HN -0.395 7.829 8.250 -0.042 0.000 0.442 195 I N -0.710 119.848 120.570 -0.021 0.000 2.286 195 I HA -0.493 nan 4.170 nan 0.000 0.248 195 I C 1.426 177.538 176.117 -0.010 0.000 1.115 195 I CA 3.497 64.791 61.300 -0.010 0.000 1.392 195 I CB -0.302 37.697 38.000 -0.002 0.000 1.065 195 I HN -0.265 7.932 8.210 -0.021 0.000 0.418 196 A N -0.644 122.164 122.820 -0.021 0.000 1.877 196 A HA -0.360 nan 4.320 nan 0.000 0.216 196 A C 1.714 179.283 177.584 -0.025 0.000 1.186 196 A CA 3.312 55.334 52.037 -0.025 0.000 0.620 196 A CB -1.128 17.845 19.000 -0.044 0.000 0.822 196 A HN 0.130 8.189 8.150 -0.026 0.076 0.443 197 A N -2.189 120.608 122.820 -0.037 0.000 1.908 197 A HA -0.302 nan 4.320 nan 0.000 0.218 197 A C 2.222 179.791 177.584 -0.026 0.000 1.181 197 A CA 3.248 55.261 52.037 -0.040 0.000 0.627 197 A CB -0.567 18.403 19.000 -0.051 0.000 0.818 197 A HN -0.278 7.846 8.150 -0.043 0.000 0.445 198 V N -2.153 117.749 119.914 -0.020 0.000 2.379 198 V HA -0.451 nan 4.120 nan 0.000 0.245 198 V C 2.226 178.324 176.094 0.006 0.000 1.044 198 V CA 4.824 67.116 62.300 -0.014 0.000 1.036 198 V CB -0.835 30.980 31.823 -0.014 0.000 0.664 198 V HN -0.003 8.173 8.190 -0.022 0.000 0.453 199 T N 1.242 115.817 114.554 0.035 0.000 2.788 199 T HA -0.337 nan 4.350 nan 0.000 0.268 199 T C 1.501 176.266 174.700 0.110 0.000 1.044 199 T CA 5.051 67.214 62.100 0.106 0.000 1.139 199 T CB -0.598 68.319 68.868 0.082 0.000 0.867 199 T HN 0.157 8.410 8.240 0.022 0.000 0.454 200 A N 0.018 122.865 122.820 0.046 0.000 1.968 200 A HA -0.168 nan 4.320 nan 0.000 0.217 200 A C 1.185 178.779 177.584 0.015 0.000 1.169 200 A CA 2.754 54.811 52.037 0.033 0.000 0.638 200 A CB -0.725 18.277 19.000 0.003 0.000 0.812 200 A HN 0.002 8.166 8.150 0.022 0.000 0.446 201 A N -2.823 119.993 122.820 -0.007 0.000 1.968 201 A HA -0.137 nan 4.320 nan 0.000 0.217 201 A C 1.606 179.158 177.584 -0.053 0.000 1.169 201 A CA 2.698 54.719 52.037 -0.025 0.000 0.638 201 A CB -0.115 18.866 19.000 -0.032 0.000 0.812 201 A HN -0.280 7.782 8.150 -0.007 0.083 0.446 202 V N -4.778 115.083 119.914 -0.088 0.000 2.992 202 V HA -0.099 nan 4.120 nan 0.000 0.250 202 V C 0.439 176.326 176.094 -0.346 0.000 1.090 202 V CA 1.817 63.973 62.300 -0.239 0.000 1.101 202 V CB 0.256 31.864 31.823 -0.359 0.000 0.743 202 V HN -0.484 7.575 8.190 -0.049 0.102 0.468 203 H N -1.978 117.088 119.070 -0.006 0.000 2.658 203 H HA 0.183 nan 4.556 nan 0.000 0.337 203 H C -0.405 174.921 175.328 -0.003 0.000 1.009 203 H CA -1.007 55.039 56.048 -0.004 0.000 1.231 203 H CB 1.759 31.518 29.762 -0.006 0.000 1.508 203 H HN -0.210 8.100 8.280 0.051 0.000 0.517 204 E N 3.502 123.771 120.200 0.114 0.000 2.190 204 E HA -0.138 nan 4.350 nan 0.000 0.191 204 E C -0.721 175.918 176.600 0.065 0.000 0.978 204 E CA 1.259 57.701 56.400 0.070 0.000 0.839 204 E CB 0.203 29.931 29.700 0.047 0.000 0.787 204 E HN 0.581 8.998 8.360 0.096 0.000 0.473 205 D N -0.748 119.699 120.400 0.079 0.000 2.308 205 D HA -0.049 nan 4.640 nan 0.000 0.251 205 D C -0.921 175.381 176.300 0.002 0.000 1.127 205 D CA -0.276 53.747 54.000 0.039 0.000 0.876 205 D CB 0.598 41.423 40.800 0.041 0.000 1.176 205 D HN -0.408 8.032 8.370 0.116 0.000 0.446 206 D N 0.640 121.029 120.400 -0.019 0.000 2.340 206 D HA 0.094 nan 4.640 nan 0.000 0.251 206 D C -1.189 175.077 176.300 -0.057 0.000 1.080 206 D CA -0.442 53.531 54.000 -0.046 0.000 0.971 206 D CB 1.620 42.397 40.800 -0.038 0.000 1.137 206 D HN 0.078 8.441 8.370 -0.012 0.000 0.475 207 I N 0.599 121.126 120.570 -0.071 0.000 3.078 207 I HA 0.084 nan 4.170 nan 0.000 0.318 207 I C -0.722 175.370 176.117 -0.043 0.000 1.016 207 I CA -1.872 59.391 61.300 -0.062 0.000 1.130 207 I CB 1.944 39.896 38.000 -0.080 0.000 1.397 207 I HN -0.112 8.052 8.210 -0.077 0.000 0.570 208 E N 3.029 123.209 120.200 -0.033 0.000 2.101 208 E HA 0.173 nan 4.350 nan 0.000 0.260 208 E C -1.342 175.249 176.600 -0.016 0.000 0.897 208 E CA -0.114 56.272 56.400 -0.024 0.000 0.744 208 E CB 0.444 nan 29.700 nan 0.000 1.140 208 E HN 0.301 8.641 8.360 -0.032 0.000 0.419 209 T N -1.608 112.941 114.554 -0.009 0.000 3.391 209 T HA 0.148 nan 4.350 nan 0.000 0.233 209 T C -0.455 174.250 174.700 0.009 0.000 0.960 209 T CA -0.284 61.815 62.100 -0.001 0.000 1.342 209 T CB 0.858 69.724 68.868 -0.002 0.000 1.124 209 T HN 0.345 8.581 8.240 -0.007 0.000 0.396 210 G N 0.000 108.814 108.800 0.023 0.000 5.446 210 G HA2 0.000 nan 3.960 nan 0.000 0.244 210 G HA3 0.000 nan 3.960 nan 0.000 0.244 210 G CA 0.000 45.117 45.100 0.028 0.000 0.502 210 G HN 0.000 8.309 8.290 0.031 0.000 0.925