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 1cus_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcNTGDL VcTGSLIVAA PHLAYGPDAR GPAPEFLIEK VRAVRGS 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.301 176.300 0.001 0.000 0.893 17 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 17 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 18 T N -1.715 112.841 114.554 0.004 0.000 3.129 18 T HA 0.082 nan 4.350 nan 0.000 0.251 18 T C -0.870 173.844 174.700 0.024 0.000 1.117 18 T CA 0.799 62.908 62.100 0.014 0.000 1.034 18 T CB 0.266 69.142 68.868 0.014 0.000 0.968 18 T HN 0.031 8.272 8.240 0.002 0.000 0.526 19 T N 3.897 118.461 114.554 0.015 0.000 2.812 19 T HA 0.249 nan 4.350 nan 0.000 0.282 19 T C -1.594 173.112 174.700 0.010 0.000 0.990 19 T CA -0.316 61.792 62.100 0.014 0.000 0.960 19 T CB 1.480 70.350 68.868 0.003 0.000 0.948 19 T HN -0.293 7.953 8.240 0.009 0.000 0.438 20 R N 3.825 124.334 120.500 0.015 0.000 2.533 20 R HA 0.297 nan 4.340 nan 0.000 0.288 20 R C -2.094 174.199 176.300 -0.013 0.000 1.039 20 R CA -1.373 54.731 56.100 0.006 0.000 0.909 20 R CB 3.258 33.580 30.300 0.036 0.000 1.195 20 R HN 0.155 8.592 8.270 0.020 -0.154 0.438 21 D N 4.806 125.176 120.400 -0.051 0.000 2.938 21 D HA 0.243 nan 4.640 nan 0.000 0.369 21 D C -0.234 175.969 176.300 -0.162 0.000 1.301 21 D CA 0.037 53.987 54.000 -0.083 0.000 0.805 21 D CB 1.156 41.909 40.800 -0.077 0.000 1.161 21 D HN 0.400 8.736 8.370 -0.058 0.000 0.474 22 D N 1.467 121.762 120.400 -0.175 0.000 2.178 22 D HA -0.196 nan 4.640 nan 0.000 0.202 22 D C 1.565 177.447 176.300 -0.696 0.000 0.974 22 D CA 3.489 57.248 54.000 -0.402 0.000 0.841 22 D CB -0.131 40.498 40.800 -0.285 0.000 0.953 22 D HN 0.178 8.496 8.370 -0.086 0.000 0.478 23 L N -1.569 119.457 121.223 -0.328 0.000 2.072 23 L HA -0.232 nan 4.340 nan 0.000 0.205 23 L C 1.199 177.912 176.870 -0.262 0.000 1.079 23 L CA 3.192 57.892 54.840 -0.233 0.000 0.752 23 L CB -0.186 41.900 42.059 0.046 0.000 0.906 23 L HN -0.382 7.757 8.230 -0.152 0.000 0.436 24 I N -2.400 118.057 120.570 -0.189 0.000 2.286 24 I HA -0.494 nan 4.170 nan 0.000 0.248 24 I C 1.669 177.677 176.117 -0.182 0.000 1.115 24 I CA 3.284 64.500 61.300 -0.140 0.000 1.392 24 I CB -0.322 37.619 38.000 -0.098 0.000 1.065 24 I HN -0.468 7.644 8.210 -0.163 0.000 0.418 25 N N -1.940 116.605 118.700 -0.258 0.000 2.424 25 N HA -0.032 nan 4.740 nan 0.000 0.178 25 N C 0.301 175.621 175.510 -0.316 0.000 1.060 25 N CA 0.600 53.508 53.050 -0.238 0.000 0.901 25 N CB 0.194 38.554 38.487 -0.212 0.000 0.979 25 N HN -0.212 7.980 8.380 -0.290 0.013 0.451 26 G N -0.622 107.829 108.800 -0.582 0.000 2.503 26 G HA2 -0.003 nan 3.960 nan 0.000 0.257 26 G HA3 -0.003 nan 3.960 nan 0.000 0.257 26 G C -1.706 173.085 174.900 -0.182 0.000 1.214 26 G CA -0.593 44.074 45.100 -0.721 0.000 0.839 26 G HN -0.844 6.886 8.290 -0.653 0.168 0.559 27 N N 1.346 120.093 118.700 0.078 0.000 2.458 27 N HA 0.024 nan 4.740 nan 0.000 0.270 27 N C 0.962 176.640 175.510 0.280 0.000 1.102 27 N CA 0.527 53.668 53.050 0.152 0.000 0.967 27 N CB 0.980 39.543 38.487 0.126 0.000 1.078 27 N HN 0.253 8.711 8.380 0.130 0.000 0.471 28 S N 5.883 121.696 115.700 0.188 0.000 2.447 28 S HA -0.203 nan 4.470 nan 0.000 0.233 28 S C 1.121 175.792 174.600 0.118 0.000 1.006 28 S CA 2.882 61.187 58.200 0.176 0.000 0.957 28 S CB 0.125 63.392 63.200 0.112 0.000 0.773 28 S HN 0.729 9.114 8.310 0.123 0.000 0.507 29 A N -0.171 122.708 122.820 0.098 0.000 2.119 29 A HA 0.020 nan 4.320 nan 0.000 0.216 29 A C -0.229 177.392 177.584 0.062 0.000 1.152 29 A CA 1.468 53.543 52.037 0.064 0.000 0.708 29 A CB -0.017 19.015 19.000 0.052 0.000 0.805 29 A HN 0.065 8.260 8.150 0.098 0.013 0.460 30 S N -2.830 112.932 115.700 0.104 0.000 2.204 30 S HA 0.164 nan 4.470 nan 0.000 0.178 30 S C -0.711 173.925 174.600 0.061 0.000 1.493 30 S CA -1.091 57.157 58.200 0.079 0.000 1.266 30 S CB 0.162 63.426 63.200 0.107 0.000 1.232 30 S HN -0.603 7.651 8.310 0.162 0.153 0.406 31 c N 2.451 121.004 118.600 -0.079 0.000 2.634 31 c HA -0.149 nan 4.570 nan 0.000 0.417 31 c C 0.756 174.455 174.090 -0.652 0.000 1.334 31 c CA 1.606 57.665 56.329 -0.449 0.000 1.829 31 c CB -0.297 42.038 42.510 -0.292 0.000 2.665 31 c HN 0.031 8.238 8.230 -0.038 0.000 0.614 32 A N 4.122 126.158 122.820 -1.307 0.000 2.346 32 A HA 0.029 nan 4.320 nan 0.000 0.252 32 A C -0.265 176.996 177.584 -0.538 0.000 1.089 32 A CA -0.165 51.347 52.037 -0.876 0.000 0.797 32 A CB 0.863 19.161 19.000 -1.171 0.000 1.047 32 A HN 0.250 6.898 8.150 -2.504 0.000 0.494 33 D N -1.002 119.185 120.400 -0.356 0.000 2.234 33 D HA -0.006 nan 4.640 nan 0.000 0.205 33 D C -0.533 175.591 176.300 -0.295 0.000 0.962 33 D CA 2.377 56.211 54.000 -0.277 0.000 0.855 33 D CB 0.918 41.585 40.800 -0.221 0.000 0.951 33 D HN -0.190 7.993 8.370 -0.312 0.000 0.500 34 V N -1.928 117.781 119.914 -0.341 0.000 2.638 34 V HA 0.631 nan 4.120 nan 0.000 0.306 34 V C -1.855 174.154 176.094 -0.141 0.000 1.052 34 V CA -0.875 61.243 62.300 -0.303 0.000 0.885 34 V CB 3.004 34.465 31.823 -0.604 0.000 0.999 34 V HN -0.622 7.324 8.190 -0.357 0.029 0.424 35 I N 4.179 124.745 120.570 -0.005 0.000 2.466 35 I HA 0.689 nan 4.170 nan 0.000 0.289 35 I C -2.189 174.073 176.117 0.243 0.000 1.026 35 I CA -1.335 60.050 61.300 0.143 0.000 1.078 35 I CB 3.123 41.211 38.000 0.148 0.000 1.249 35 I HN 0.517 8.723 8.210 -0.007 0.000 0.429 36 F N 8.729 128.746 119.950 0.112 0.000 2.426 36 F HA 0.677 nan 4.527 nan 0.000 0.348 36 F C -2.615 173.254 175.800 0.115 0.000 1.124 36 F CA -2.497 55.578 58.000 0.126 0.000 1.008 36 F CB 2.719 41.805 39.000 0.142 0.000 1.139 36 F HN 0.734 9.263 8.300 0.382 0.000 0.452 37 I N 8.029 128.361 120.570 -0.396 0.000 2.389 37 I HA 0.492 nan 4.170 nan 0.000 0.288 37 I C -2.662 173.092 176.117 -0.606 0.000 0.999 37 I CA -1.108 59.916 61.300 -0.460 0.000 1.129 37 I CB 2.297 39.994 38.000 -0.505 0.000 1.288 37 I HN 0.458 8.530 8.210 -0.231 0.000 0.444 38 Y N 9.139 129.068 120.300 -0.618 0.000 2.442 38 Y HA 0.485 nan 4.550 nan 0.000 0.344 38 Y C -2.962 172.837 175.900 -0.167 0.000 0.976 38 Y CA -2.035 55.795 58.100 -0.450 0.000 1.040 38 Y CB 4.385 42.554 38.460 -0.486 0.000 1.228 38 Y HN 0.383 8.498 8.280 -0.274 0.000 0.451 39 A N 6.015 128.381 122.820 -0.757 0.000 2.303 39 A HA 0.567 nan 4.320 nan 0.000 0.320 39 A C -2.230 175.077 177.584 -0.462 0.000 1.192 39 A CA -2.245 49.538 52.037 -0.423 0.000 0.821 39 A CB 2.402 21.173 19.000 -0.382 0.000 1.188 39 A HN 0.728 8.324 8.150 -0.924 0.000 0.492 40 R N 2.219 122.743 120.500 0.039 0.000 2.652 40 R HA 0.443 nan 4.340 nan 0.000 0.271 40 R C 0.192 176.611 176.300 0.199 0.000 1.129 40 R CA -0.854 55.368 56.100 0.203 0.000 1.200 40 R CB 0.865 31.314 30.300 0.248 0.000 1.146 40 R HN 0.413 8.816 8.270 0.222 0.000 0.581 41 G N -2.443 106.475 108.800 0.196 0.000 2.588 41 G HA2 0.151 nan 3.960 nan 0.000 0.281 41 G HA3 0.151 nan 3.960 nan 0.000 0.281 41 G C -1.296 173.608 174.900 0.006 0.000 1.236 41 G CA -1.732 43.355 45.100 -0.022 0.000 0.969 41 G HN 0.101 8.930 8.290 0.341 -0.334 0.504 42 S N -0.888 114.794 115.700 -0.031 0.000 2.560 42 S HA -0.119 nan 4.470 nan 0.000 0.284 42 S C 0.877 175.470 174.600 -0.012 0.000 1.327 42 S CA 2.172 60.359 58.200 -0.022 0.000 1.055 42 S CB 0.202 63.399 63.200 -0.004 0.000 0.868 42 S HN 0.313 8.574 8.310 -0.082 0.000 0.506 43 T N 2.154 116.684 114.554 -0.040 0.000 7.366 43 T HA -0.348 nan 4.350 nan 0.000 0.298 43 T C 0.024 174.719 174.700 -0.007 0.000 2.046 43 T CA 1.668 63.753 62.100 -0.025 0.000 3.126 43 T CB -1.243 67.626 68.868 0.000 0.000 2.130 43 T HN 0.421 8.616 8.240 -0.075 0.000 1.215 44 E N 0.579 120.781 120.200 0.004 0.000 2.374 44 E HA 0.105 nan 4.350 nan 0.000 0.260 44 E C 0.140 176.744 176.600 0.007 0.000 1.101 44 E CA -0.374 56.047 56.400 0.035 0.000 0.907 44 E CB 1.490 31.250 29.700 0.099 0.000 1.014 44 E HN -0.559 7.732 8.360 -0.011 0.062 0.427 45 T N -2.267 112.298 114.554 0.019 0.000 2.881 45 T HA 0.168 nan 4.350 nan 0.000 0.278 45 T C 0.594 175.303 174.700 0.016 0.000 0.982 45 T CA -1.360 60.744 62.100 0.006 0.000 0.989 45 T CB 1.168 70.039 68.868 0.006 0.000 1.058 45 T HN 0.156 8.417 8.240 0.034 0.000 0.529 46 G N 1.739 110.542 108.800 0.005 0.000 2.582 46 G HA2 -0.331 nan 3.960 nan 0.000 0.288 46 G HA3 -0.331 nan 3.960 nan 0.000 0.288 46 G C -0.747 174.166 174.900 0.022 0.000 1.247 46 G CA 1.061 46.168 45.100 0.012 0.000 0.972 46 G HN 0.164 8.452 8.290 -0.004 0.000 0.557 47 N N -0.446 118.282 118.700 0.047 0.000 2.170 47 N HA 0.166 nan 4.740 nan 0.000 0.222 47 N C 0.328 175.932 175.510 0.156 0.000 1.218 47 N CA -0.264 52.833 53.050 0.079 0.000 0.889 47 N CB 1.789 40.312 38.487 0.060 0.000 1.083 47 N HN 0.013 8.419 8.380 0.044 0.000 0.520 48 L N -2.284 119.030 121.223 0.151 0.000 2.672 48 L HA 0.232 nan 4.340 nan 0.000 0.236 48 L C 0.061 177.064 176.870 0.223 0.000 1.092 48 L CA -0.038 54.933 54.840 0.218 0.000 0.887 48 L CB 1.026 43.132 42.059 0.078 0.000 1.168 48 L HN 0.010 8.299 8.230 0.098 0.000 0.502 49 G N -0.986 107.902 108.800 0.146 0.000 2.574 49 G HA2 -0.456 nan 3.960 nan 0.000 0.282 49 G HA3 -0.456 nan 3.960 nan 0.000 0.282 49 G C -0.109 174.830 174.900 0.066 0.000 1.257 49 G CA 0.940 46.117 45.100 0.128 0.000 0.956 49 G HN -0.256 8.098 8.290 0.108 0.000 0.560 50 T N -3.000 111.586 114.554 0.053 0.000 2.978 50 T HA -0.018 nan 4.350 nan 0.000 0.262 50 T C 1.088 175.712 174.700 -0.127 0.000 1.063 50 T CA 2.103 64.182 62.100 -0.036 0.000 1.140 50 T CB 0.471 69.312 68.868 -0.045 0.000 0.886 50 T HN -0.220 8.501 8.240 0.113 -0.413 0.470 51 L N -0.372 120.744 121.223 -0.180 0.000 2.357 51 L HA 0.294 nan 4.340 nan 0.000 0.211 51 L C 1.740 178.398 176.870 -0.353 0.000 1.075 51 L CA 0.949 55.588 54.840 -0.334 0.000 0.830 51 L CB -0.048 41.659 42.059 -0.587 0.000 0.996 51 L HN -0.397 7.787 8.230 -0.076 0.000 0.467 52 G N -0.164 108.379 108.800 -0.429 0.000 2.476 52 G HA2 -0.214 nan 3.960 nan 0.000 0.218 52 G HA3 -0.214 nan 3.960 nan 0.000 0.218 52 G C -1.862 172.886 174.900 -0.254 0.000 1.164 52 G CA 3.281 47.992 45.100 -0.649 0.000 0.768 52 G HN -0.283 7.871 8.290 -0.227 0.000 0.560 53 P HA -0.182 nan 4.420 nan 0.000 0.216 53 P C 1.879 179.128 177.300 -0.085 0.000 1.150 53 P CA 3.171 66.225 63.100 -0.077 0.000 0.837 53 P CB -0.319 31.348 31.700 -0.055 0.000 0.786 54 S N -1.143 114.487 115.700 -0.117 0.000 2.368 54 S HA -0.283 nan 4.470 nan 0.000 0.224 54 S C 2.234 176.773 174.600 -0.102 0.000 1.029 54 S CA 3.668 61.804 58.200 -0.106 0.000 0.988 54 S CB -0.382 62.741 63.200 -0.129 0.000 0.838 54 S HN -0.668 7.556 8.310 -0.142 0.000 0.462 55 I N 1.227 121.721 120.570 -0.127 0.000 2.252 55 I HA -0.468 nan 4.170 nan 0.000 0.245 55 I C 1.348 177.383 176.117 -0.137 0.000 1.102 55 I CA 3.700 64.925 61.300 -0.126 0.000 1.385 55 I CB -0.255 37.672 38.000 -0.121 0.000 1.064 55 I HN -0.756 7.354 8.210 -0.166 0.000 0.414 56 A N -0.273 122.501 122.820 -0.078 0.000 1.883 56 A HA -0.388 nan 4.320 nan 0.000 0.217 56 A C 2.178 179.754 177.584 -0.014 0.000 1.186 56 A CA 3.560 55.590 52.037 -0.012 0.000 0.624 56 A CB -0.923 18.110 19.000 0.055 0.000 0.822 56 A HN 0.307 8.414 8.150 -0.073 0.000 0.444 57 S N -1.997 113.687 115.700 -0.027 0.000 2.399 57 S HA -0.353 nan 4.470 nan 0.000 0.231 57 S C 2.144 176.721 174.600 -0.038 0.000 1.022 57 S CA 4.215 62.401 58.200 -0.023 0.000 0.983 57 S CB -0.580 62.602 63.200 -0.030 0.000 0.803 57 S HN 0.052 8.340 8.310 -0.037 0.000 0.480 58 N N 1.988 120.653 118.700 -0.059 0.000 2.354 58 N HA -0.107 nan 4.740 nan 0.000 0.179 58 N C 2.195 177.644 175.510 -0.101 0.000 1.021 58 N CA 2.558 55.561 53.050 -0.078 0.000 0.887 58 N CB 0.059 38.499 38.487 -0.077 0.000 0.974 58 N HN -0.770 7.551 8.380 -0.066 0.020 0.437 59 L N 0.333 121.510 121.223 -0.077 0.000 2.072 59 L HA -0.370 nan 4.340 nan 0.000 0.205 59 L C 1.637 178.530 176.870 0.039 0.000 1.079 59 L CA 3.771 58.599 54.840 -0.020 0.000 0.752 59 L CB -0.267 41.818 42.059 0.043 0.000 0.906 59 L HN 0.013 8.115 8.230 -0.080 0.080 0.436 60 E N -0.396 119.832 120.200 0.046 0.000 2.110 60 E HA -0.404 nan 4.350 nan 0.000 0.193 60 E C 2.871 179.473 176.600 0.003 0.000 0.988 60 E CA 3.366 59.805 56.400 0.066 0.000 0.804 60 E CB -0.378 29.357 29.700 0.059 0.000 0.745 60 E HN 0.165 8.542 8.360 0.028 0.000 0.458 61 S N 0.508 116.180 115.700 -0.047 0.000 2.370 61 S HA -0.327 nan 4.470 nan 0.000 0.226 61 S C 1.509 176.025 174.600 -0.140 0.000 1.033 61 S CA 2.902 61.056 58.200 -0.075 0.000 1.011 61 S CB -0.104 63.048 63.200 -0.081 0.000 0.852 61 S HN -0.173 8.110 8.310 -0.044 0.000 0.457 62 A N -0.227 122.431 122.820 -0.271 0.000 1.898 62 A HA -0.087 nan 4.320 nan 0.000 0.214 62 A C 1.315 178.602 177.584 -0.495 0.000 1.183 62 A CA 2.618 54.360 52.037 -0.493 0.000 0.622 62 A CB 0.280 18.750 19.000 -0.884 0.000 0.824 62 A HN -0.552 7.351 8.150 -0.260 0.091 0.444 63 F N -5.214 114.725 119.950 -0.019 0.000 2.678 63 F HA 0.054 nan 4.527 nan 0.000 0.305 63 F C -0.373 175.421 175.800 -0.009 0.000 1.090 63 F CA -0.958 57.031 58.000 -0.018 0.000 1.272 63 F CB 1.375 40.362 39.000 -0.021 0.000 1.060 63 F HN -0.264 7.914 8.300 -0.203 0.000 0.576 64 G N -0.498 108.371 108.800 0.114 0.000 2.716 64 G HA2 -0.294 nan 3.960 nan 0.000 0.686 64 G HA3 -0.294 nan 3.960 nan 0.000 0.686 64 G C 0.229 175.196 174.900 0.112 0.000 1.337 64 G CA -0.713 44.440 45.100 0.088 0.000 0.829 64 G HN -0.409 7.831 8.290 0.052 0.081 0.599 65 K N 1.220 121.675 120.400 0.091 0.000 2.103 65 K HA -0.278 nan 4.320 nan 0.000 0.207 65 K C 1.247 177.931 176.600 0.140 0.000 1.048 65 K CA 2.559 58.912 56.287 0.110 0.000 0.930 65 K CB -0.315 32.236 32.500 0.086 0.000 0.716 65 K HN 0.398 8.690 8.250 0.069 0.000 0.444 66 D N -3.424 117.042 120.400 0.111 0.000 2.347 66 D HA 0.005 nan 4.640 nan 0.000 0.213 66 D C 0.618 176.945 176.300 0.046 0.000 0.985 66 D CA 1.418 55.484 54.000 0.110 0.000 0.879 66 D CB -0.201 40.646 40.800 0.078 0.000 0.919 66 D HN 0.040 8.463 8.370 0.089 0.000 0.526 67 G N -1.575 107.259 108.800 0.057 0.000 2.603 67 G HA2 -0.022 nan 3.960 nan 0.000 0.214 67 G HA3 -0.022 nan 3.960 nan 0.000 0.214 67 G C -1.985 172.879 174.900 -0.061 0.000 1.140 67 G CA 0.474 45.578 45.100 0.007 0.000 0.800 67 G HN -0.324 7.825 8.290 0.100 0.202 0.533 68 V N -1.737 118.202 119.914 0.043 0.000 2.709 68 V HA 0.611 nan 4.120 nan 0.000 0.308 68 V C -1.927 174.312 176.094 0.242 0.000 1.062 68 V CA -2.023 60.308 62.300 0.052 0.000 0.901 68 V CB 2.363 34.286 31.823 0.166 0.000 1.003 68 V HN -0.829 7.435 8.190 0.122 0.000 0.425 69 W N 7.156 128.492 121.300 0.060 0.000 2.478 69 W HA 0.396 nan 4.660 nan 0.000 0.318 69 W C -1.094 175.496 176.519 0.118 0.000 1.062 69 W CA -3.938 53.449 57.345 0.070 0.000 1.210 69 W CB 1.890 31.375 29.460 0.042 0.000 1.325 69 W HN 0.558 8.842 8.180 0.173 0.000 0.496 70 I N 3.823 124.584 120.570 0.318 0.000 2.336 70 I HA 0.471 nan 4.170 nan 0.000 0.292 70 I C -1.731 174.474 176.117 0.146 0.000 0.991 70 I CA -2.147 59.319 61.300 0.277 0.000 1.227 70 I CB -0.016 38.127 38.000 0.240 0.000 1.366 70 I HN 0.414 9.139 8.210 0.268 -0.355 0.466 71 Q N 8.075 127.927 119.800 0.088 0.000 2.303 71 Q HA 0.517 nan 4.340 nan 0.000 0.267 71 Q C -1.495 174.483 176.000 -0.037 0.000 1.011 71 Q CA -1.987 53.816 55.803 0.001 0.000 0.740 71 Q CB 3.251 31.974 28.738 -0.025 0.000 1.250 71 Q HN 0.758 9.079 8.270 0.085 0.000 0.458 72 G N 3.501 112.306 108.800 0.008 0.000 2.504 72 G HA2 0.488 nan 3.960 nan 0.000 0.288 72 G HA3 0.488 nan 3.960 nan 0.000 0.288 72 G C -1.796 173.103 174.900 -0.002 0.000 1.182 72 G CA -1.312 43.814 45.100 0.043 0.000 0.894 72 G HN 0.134 8.431 8.290 0.011 0.000 0.521 73 V N 1.402 121.326 119.914 0.017 0.000 2.334 73 V HA 0.147 nan 4.120 nan 0.000 0.267 73 V C -0.635 175.536 176.094 0.128 0.000 1.040 73 V CA 0.158 62.468 62.300 0.016 0.000 0.866 73 V CB -1.195 30.595 31.823 -0.056 0.000 1.019 73 V HN -0.222 7.996 8.190 0.047 0.000 0.468 74 G N 4.115 112.956 108.800 0.068 0.000 3.410 74 G HA2 0.319 nan 3.960 nan 0.000 0.189 74 G HA3 0.319 nan 3.960 nan 0.000 0.189 74 G C -0.468 174.467 174.900 0.059 0.000 1.404 74 G CA -0.456 44.679 45.100 0.058 0.000 0.898 74 G HN -0.315 7.991 8.290 0.025 0.000 0.650 75 G N 1.326 110.140 108.800 0.023 0.000 2.629 75 G HA2 -0.435 nan 3.960 nan 0.000 0.313 75 G HA3 -0.435 nan 3.960 nan 0.000 0.313 75 G C 0.432 175.350 174.900 0.031 0.000 1.217 75 G CA 0.999 46.111 45.100 0.020 0.000 0.994 75 G HN -0.153 8.143 8.290 0.010 0.000 0.549 76 A N 3.209 126.057 122.820 0.047 0.000 2.167 76 A HA -0.030 nan 4.320 nan 0.000 0.214 76 A C -0.171 177.479 177.584 0.110 0.000 1.151 76 A CA 0.575 52.646 52.037 0.056 0.000 0.735 76 A CB 0.371 19.399 19.000 0.047 0.000 0.802 76 A HN -0.329 8.159 8.150 0.045 -0.311 0.467 77 Y N 0.350 120.636 120.300 -0.023 0.000 2.539 77 Y HA -0.067 nan 4.550 nan 0.000 0.352 77 Y C -0.531 175.358 175.900 -0.018 0.000 1.004 77 Y CA -1.833 56.252 58.100 -0.024 0.000 1.278 77 Y CB 0.019 38.457 38.460 -0.037 0.000 1.136 77 Y HN -0.279 7.967 8.280 0.189 0.147 0.528 78 R N 7.757 128.126 120.500 -0.218 0.000 2.276 78 R HA -0.082 nan 4.340 nan 0.000 0.196 78 R C -0.843 175.199 176.300 -0.430 0.000 0.961 78 R CA -0.388 55.553 56.100 -0.265 0.000 1.024 78 R CB -0.237 29.995 30.300 -0.113 0.000 0.940 78 R HN -0.099 8.155 8.270 -0.028 0.000 0.480 79 A N -1.192 121.155 122.820 -0.788 0.000 2.687 79 A HA -0.246 nan 4.320 nan 0.000 0.299 79 A C -0.835 176.632 177.584 -0.195 0.000 1.497 79 A CA 0.429 52.107 52.037 -0.598 0.000 0.751 79 A CB -1.549 17.090 19.000 -0.602 0.000 1.048 79 A HN 0.127 7.645 8.150 -0.968 0.051 0.464 80 T N 0.910 115.404 114.554 -0.100 0.000 2.814 80 T HA 0.072 nan 4.350 nan 0.000 0.297 80 T C 1.087 175.780 174.700 -0.011 0.000 0.956 80 T CA 0.215 62.288 62.100 -0.045 0.000 1.123 80 T CB 0.593 69.446 68.868 -0.024 0.000 0.902 80 T HN -0.082 8.109 8.240 -0.083 0.000 0.528 81 L N 7.834 129.050 121.223 -0.011 0.000 2.043 81 L HA -0.262 nan 4.340 nan 0.000 0.212 81 L C 1.610 178.483 176.870 0.004 0.000 1.075 81 L CA 3.340 58.180 54.840 0.000 0.000 0.752 81 L CB -0.419 41.640 42.059 0.001 0.000 0.891 81 L HN 0.670 8.888 8.230 -0.019 0.000 0.432 82 G N -4.630 104.172 108.800 0.003 0.000 2.448 82 G HA2 -0.316 nan 3.960 nan 0.000 0.219 82 G HA3 -0.316 nan 3.960 nan 0.000 0.219 82 G C 1.212 176.117 174.900 0.009 0.000 1.127 82 G CA 1.912 47.014 45.100 0.003 0.000 0.766 82 G HN 0.294 8.566 8.290 -0.001 0.018 0.552 83 D N 1.373 121.784 120.400 0.018 0.000 2.371 83 D HA -0.042 nan 4.640 nan 0.000 0.221 83 D C 2.176 178.492 176.300 0.026 0.000 0.986 83 D CA 1.813 55.830 54.000 0.028 0.000 0.899 83 D CB -0.656 40.175 40.800 0.050 0.000 0.902 83 D HN -0.324 7.911 8.370 0.019 0.147 0.530 84 N N 0.406 119.117 118.700 0.019 0.000 2.289 84 N HA -0.285 nan 4.740 nan 0.000 0.184 84 N C 0.331 175.839 175.510 -0.002 0.000 1.016 84 N CA 2.769 55.824 53.050 0.009 0.000 0.872 84 N CB -0.165 38.320 38.487 -0.004 0.000 0.973 84 N HN -0.227 8.119 8.380 0.018 0.045 0.433 85 A N -3.051 119.767 122.820 -0.002 0.000 2.208 85 A HA 0.012 nan 4.320 nan 0.000 0.209 85 A C 0.261 177.843 177.584 -0.004 0.000 1.161 85 A CA 0.032 52.065 52.037 -0.007 0.000 0.782 85 A CB 0.462 19.459 19.000 -0.006 0.000 0.816 85 A HN -0.654 7.458 8.150 0.002 0.039 0.477 86 L N -1.049 120.175 121.223 0.001 0.000 2.464 86 L HA 0.126 nan 4.340 nan 0.000 0.264 86 L C -0.555 176.314 176.870 -0.002 0.000 1.199 86 L CA -1.922 52.919 54.840 0.002 0.000 0.818 86 L CB -0.858 41.206 42.059 0.008 0.000 1.102 86 L HN -0.630 7.434 8.230 0.006 0.169 0.473 87 P HA -0.290 nan 4.420 nan 0.000 0.217 87 P C 0.926 178.221 177.300 -0.007 0.000 1.162 87 P CA 2.910 66.007 63.100 -0.006 0.000 0.901 87 P CB 0.029 31.726 31.700 -0.004 0.000 0.793 88 R N -6.215 114.283 120.500 -0.004 0.000 2.334 88 R HA 0.002 nan 4.340 nan 0.000 0.220 88 R C 0.425 176.724 176.300 -0.000 0.000 0.917 88 R CA -0.347 55.751 56.100 -0.002 0.000 1.073 88 R CB -0.221 30.078 30.300 -0.002 0.000 1.056 88 R HN 0.096 8.365 8.270 -0.001 0.000 0.506 89 G N -2.122 106.678 108.800 -0.001 0.000 2.159 89 G HA2 -0.248 nan 3.960 nan 0.000 0.256 89 G HA3 -0.248 nan 3.960 nan 0.000 0.256 89 G C -1.927 172.982 174.900 0.016 0.000 0.977 89 G CA 0.209 45.311 45.100 0.003 0.000 0.652 89 G HN 0.063 8.160 8.290 -0.003 0.191 0.531 90 T N -2.959 111.604 114.554 0.015 0.000 2.677 90 T HA 0.199 nan 4.350 nan 0.000 0.305 90 T C -1.962 172.753 174.700 0.026 0.000 1.569 90 T CA -1.037 61.082 62.100 0.031 0.000 0.984 90 T CB 2.139 71.005 68.868 -0.004 0.000 1.629 90 T HN -0.861 7.334 8.240 0.008 0.051 0.494 91 S N 0.027 115.754 115.700 0.045 0.000 2.632 91 S HA 0.391 nan 4.470 nan 0.000 0.271 91 S C 1.576 176.187 174.600 0.019 0.000 1.260 91 S CA -1.036 57.185 58.200 0.035 0.000 1.010 91 S CB 1.496 64.728 63.200 0.053 0.000 0.965 91 S HN 0.415 8.770 8.310 0.074 0.000 0.534 92 S N 3.779 119.487 115.700 0.014 0.000 2.399 92 S HA -0.290 nan 4.470 nan 0.000 0.231 92 S C 1.600 176.206 174.600 0.010 0.000 1.022 92 S CA 3.485 61.690 58.200 0.008 0.000 0.983 92 S CB -0.352 62.852 63.200 0.007 0.000 0.803 92 S HN 0.644 8.964 8.310 0.015 0.000 0.480 93 A N 1.296 124.129 122.820 0.021 0.000 1.902 93 A HA -0.162 nan 4.320 nan 0.000 0.217 93 A C 1.663 179.266 177.584 0.032 0.000 1.181 93 A CA 2.674 54.727 52.037 0.027 0.000 0.623 93 A CB -1.039 17.983 19.000 0.036 0.000 0.818 93 A HN 0.097 8.261 8.150 0.024 0.000 0.443 94 A N -1.445 121.401 122.820 0.044 0.000 1.930 94 A HA -0.270 nan 4.320 nan 0.000 0.217 94 A C 1.981 179.523 177.584 -0.071 0.000 1.175 94 A CA 2.825 54.873 52.037 0.018 0.000 0.627 94 A CB -0.667 18.349 19.000 0.027 0.000 0.815 94 A HN -0.493 7.689 8.150 0.054 0.000 0.443 95 I N -1.326 119.212 120.570 -0.054 0.000 2.226 95 I HA -0.587 nan 4.170 nan 0.000 0.245 95 I C 1.634 177.740 176.117 -0.018 0.000 1.100 95 I CA 4.095 65.366 61.300 -0.048 0.000 1.374 95 I CB -0.292 37.692 38.000 -0.027 0.000 1.057 95 I HN -0.452 7.739 8.210 -0.032 0.000 0.413 96 R N -0.421 120.076 120.500 -0.006 0.000 2.096 96 R HA -0.453 nan 4.340 nan 0.000 0.235 96 R C 1.942 178.243 176.300 0.001 0.000 1.127 96 R CA 4.067 60.170 56.100 0.005 0.000 0.968 96 R CB -0.281 30.024 30.300 0.008 0.000 0.861 96 R HN -0.058 8.209 8.270 -0.004 0.000 0.440 97 E N -0.325 119.871 120.200 -0.007 0.000 2.051 97 E HA -0.308 nan 4.350 nan 0.000 0.192 97 E C 2.216 178.787 176.600 -0.048 0.000 0.991 97 E CA 2.804 59.195 56.400 -0.015 0.000 0.799 97 E CB -0.452 29.251 29.700 0.005 0.000 0.748 97 E HN -0.462 7.895 8.360 -0.004 0.000 0.449 98 M N 0.070 119.625 119.600 -0.076 0.000 2.200 98 M HA -0.307 nan 4.480 nan 0.000 0.265 98 M C 2.037 178.324 176.300 -0.021 0.000 1.066 98 M CA 3.851 59.074 55.300 -0.128 0.000 1.127 98 M CB 0.060 32.575 32.600 -0.141 0.000 1.379 98 M HN -0.451 7.792 8.290 -0.078 0.000 0.420 99 L N -2.146 119.128 121.223 0.086 0.000 2.042 99 L HA -0.441 nan 4.340 nan 0.000 0.210 99 L C 2.029 178.966 176.870 0.112 0.000 1.076 99 L CA 2.994 57.934 54.840 0.166 0.000 0.749 99 L CB -0.588 41.523 42.059 0.086 0.000 0.893 99 L HN 0.382 8.639 8.230 0.045 0.000 0.432 100 G N -1.765 107.058 108.800 0.039 0.000 2.422 100 G HA2 -0.344 nan 3.960 nan 0.000 0.218 100 G HA3 -0.344 nan 3.960 nan 0.000 0.218 100 G C 1.085 175.987 174.900 0.004 0.000 1.146 100 G CA 2.108 47.221 45.100 0.022 0.000 0.769 100 G HN 0.059 8.362 8.290 0.022 0.000 0.547 101 L N 1.169 122.356 121.223 -0.061 0.000 2.109 101 L HA -0.284 nan 4.340 nan 0.000 0.207 101 L C 2.046 178.854 176.870 -0.103 0.000 1.086 101 L CA 2.626 57.394 54.840 -0.121 0.000 0.760 101 L CB -0.145 41.771 42.059 -0.237 0.000 0.910 101 L HN -0.548 7.520 8.230 -0.081 0.113 0.437 102 F N -0.703 119.240 119.950 -0.012 0.000 2.134 102 F HA -0.472 nan 4.527 nan 0.000 0.299 102 F C 2.412 178.216 175.800 0.007 0.000 1.097 102 F CA 4.401 62.397 58.000 -0.006 0.000 1.264 102 F CB -0.778 38.209 39.000 -0.023 0.000 1.001 102 F HN -0.202 8.034 8.300 -0.107 0.000 0.479 103 Q N -1.554 118.354 119.800 0.179 0.000 2.119 103 Q HA -0.389 nan 4.340 nan 0.000 0.201 103 Q C 2.575 178.624 176.000 0.081 0.000 0.972 103 Q CA 3.466 59.334 55.803 0.109 0.000 0.847 103 Q CB -0.237 28.548 28.738 0.079 0.000 0.903 103 Q HN 0.182 8.559 8.270 0.179 0.000 0.433 104 Q N -0.196 119.641 119.800 0.062 0.000 2.135 104 Q HA -0.370 nan 4.340 nan 0.000 0.204 104 Q C 2.353 178.401 176.000 0.081 0.000 0.981 104 Q CA 3.054 58.890 55.803 0.055 0.000 0.856 104 Q CB -0.201 28.556 28.738 0.031 0.000 0.902 104 Q HN 0.176 8.369 8.270 0.051 0.107 0.425 105 A N -0.815 122.062 122.820 0.095 0.000 1.902 105 A HA -0.337 nan 4.320 nan 0.000 0.217 105 A C 1.969 179.616 177.584 0.105 0.000 1.181 105 A CA 3.073 55.184 52.037 0.122 0.000 0.623 105 A CB -0.799 18.281 19.000 0.133 0.000 0.818 105 A HN 0.244 8.366 8.150 0.083 0.078 0.443 106 N N -3.535 115.225 118.700 0.100 0.000 2.188 106 N HA -0.243 nan 4.740 nan 0.000 0.184 106 N C 1.708 177.253 175.510 0.057 0.000 1.018 106 N CA 2.763 55.857 53.050 0.074 0.000 0.858 106 N CB 0.290 38.822 38.487 0.073 0.000 0.989 106 N HN -0.208 8.242 8.380 0.117 0.000 0.426 107 T N 0.791 115.381 114.554 0.060 0.000 2.732 107 T HA -0.123 nan 4.350 nan 0.000 0.261 107 T C 1.132 175.866 174.700 0.056 0.000 1.040 107 T CA 2.699 64.829 62.100 0.050 0.000 1.145 107 T CB 0.040 68.936 68.868 0.047 0.000 0.866 107 T HN -0.312 7.968 8.240 0.067 0.000 0.427 108 K N 0.694 121.141 120.400 0.078 0.000 2.026 108 K HA -0.137 nan 4.320 nan 0.000 0.208 108 K C 0.482 177.135 176.600 0.089 0.000 1.048 108 K CA 2.494 58.843 56.287 0.103 0.000 0.929 108 K CB 0.905 33.500 32.500 0.157 0.000 0.713 108 K HN -0.085 8.215 8.250 0.084 0.000 0.439 109 c N 0.196 118.838 118.600 0.070 0.000 3.188 109 c HA 0.526 nan 4.570 nan 0.000 0.230 109 c C -1.488 172.602 174.090 -0.001 0.000 1.239 109 c CA -2.820 53.514 56.329 0.009 0.000 1.494 109 c CB -1.475 41.003 42.510 -0.053 0.000 1.798 109 c HN -0.059 8.220 8.230 0.082 0.000 0.458 110 P HA -0.145 nan 4.420 nan 0.000 0.222 110 P C -0.202 177.090 177.300 -0.012 0.000 1.147 110 P CA 2.012 65.115 63.100 0.004 0.000 0.790 110 P CB 0.122 31.826 31.700 0.006 0.000 0.780 111 D N -1.415 118.966 120.400 -0.032 0.000 2.349 111 D HA 0.056 nan 4.640 nan 0.000 0.214 111 D C -1.153 175.108 176.300 -0.064 0.000 1.063 111 D CA -0.167 53.807 54.000 -0.043 0.000 0.847 111 D CB -0.054 40.717 40.800 -0.048 0.000 0.933 111 D HN 0.176 8.482 8.370 -0.038 0.041 0.513 112 A N -0.124 122.651 122.820 -0.075 0.000 2.371 112 A HA 0.294 nan 4.320 nan 0.000 0.257 112 A C 0.010 177.556 177.584 -0.063 0.000 1.089 112 A CA -0.080 51.895 52.037 -0.104 0.000 0.794 112 A CB 0.625 19.546 19.000 -0.131 0.000 1.029 112 A HN -0.654 7.406 8.150 -0.059 0.055 0.488 113 T N 3.705 118.208 114.554 -0.085 0.000 2.856 113 T HA 0.269 nan 4.350 nan 0.000 0.292 113 T C -0.751 173.941 174.700 -0.014 0.000 0.980 113 T CA 0.810 62.879 62.100 -0.052 0.000 1.091 113 T CB 0.481 69.296 68.868 -0.088 0.000 0.936 113 T HN 0.267 8.428 8.240 -0.131 0.000 0.503 114 L N 4.684 125.940 121.223 0.055 0.000 2.344 114 L HA 1.042 nan 4.340 nan 0.000 0.272 114 L C -1.389 175.585 176.870 0.173 0.000 1.035 114 L CA -1.157 53.764 54.840 0.134 0.000 0.807 114 L CB 1.822 44.001 42.059 0.200 0.000 1.237 114 L HN 0.271 8.535 8.230 0.055 0.000 0.442 115 I N -6.191 114.539 120.570 0.267 0.000 2.913 115 I HA 0.932 nan 4.170 nan 0.000 0.302 115 I C -2.323 174.077 176.117 0.472 0.000 1.246 115 I CA -1.646 59.864 61.300 0.350 0.000 1.010 115 I CB 3.889 42.093 38.000 0.340 0.000 1.259 115 I HN 0.482 8.866 8.210 0.290 0.000 0.434 116 A N 0.070 123.158 122.820 0.445 0.000 2.566 116 A HA 0.976 nan 4.320 nan 0.000 0.292 116 A C -2.194 175.615 177.584 0.375 0.000 1.112 116 A CA -1.564 50.645 52.037 0.287 0.000 0.707 116 A CB 3.633 22.783 19.000 0.251 0.000 1.302 116 A HN 0.355 8.756 8.150 0.418 0.000 0.409 117 G N -3.409 105.512 108.800 0.200 0.000 2.576 117 G HA2 0.698 nan 3.960 nan 0.000 0.290 117 G HA3 0.698 nan 3.960 nan 0.000 0.290 117 G C -2.726 172.155 174.900 -0.032 0.000 1.442 117 G CA 0.043 45.325 45.100 0.304 0.000 0.792 117 G HN -0.070 8.200 8.290 -0.035 0.000 0.491 118 G N -2.993 105.815 108.800 0.013 0.000 2.632 118 G HA2 0.583 nan 3.960 nan 0.000 0.292 118 G HA3 0.583 nan 3.960 nan 0.000 0.292 118 G C -3.559 171.466 174.900 0.208 0.000 1.465 118 G CA 0.315 45.280 45.100 -0.225 0.000 0.824 118 G HN -0.115 8.294 8.290 0.197 0.000 0.509 119 Y N 2.718 123.026 120.300 0.015 0.000 2.350 119 Y HA 0.680 nan 4.550 nan 0.000 0.338 119 Y C -1.085 174.886 175.900 0.117 0.000 0.961 119 Y CA -3.258 54.932 58.100 0.151 0.000 1.100 119 Y CB 2.546 41.086 38.460 0.133 0.000 1.179 119 Y HN -0.110 8.163 8.280 -0.012 0.000 0.454 120 S N 7.063 122.709 115.700 -0.089 0.000 4.116 120 S HA -0.614 nan 4.470 nan 0.000 0.623 120 S C 0.812 175.405 174.600 -0.011 0.000 1.933 120 S CA 2.919 61.041 58.200 -0.131 0.000 4.224 120 S CB -0.606 62.232 63.200 -0.603 0.000 0.208 120 S HN 0.778 9.201 8.310 0.188 0.000 0.527 121 Q N 3.630 123.419 119.800 -0.019 0.000 2.152 121 Q HA -0.280 nan 4.340 nan 0.000 0.206 121 Q C 1.944 177.967 176.000 0.037 0.000 0.985 121 Q CA 2.873 58.706 55.803 0.051 0.000 0.863 121 Q CB -0.215 28.591 28.738 0.113 0.000 0.904 121 Q HN 0.646 8.878 8.270 -0.063 0.000 0.422 122 G N -2.951 105.867 108.800 0.030 0.000 2.448 122 G HA2 -0.263 nan 3.960 nan 0.000 0.219 122 G HA3 -0.263 nan 3.960 nan 0.000 0.219 122 G C 0.329 175.166 174.900 -0.105 0.000 1.127 122 G CA 1.417 46.468 45.100 -0.082 0.000 0.766 122 G HN 0.086 8.400 8.290 0.040 0.000 0.552 123 A N 1.906 124.724 122.820 -0.003 0.000 1.929 123 A HA -0.105 nan 4.320 nan 0.000 0.216 123 A C 1.702 179.324 177.584 0.063 0.000 1.176 123 A CA 2.695 54.738 52.037 0.009 0.000 0.628 123 A CB -0.724 18.345 19.000 0.116 0.000 0.816 123 A HN -0.221 7.779 8.150 0.034 0.171 0.444 124 A N -0.678 122.226 122.820 0.140 0.000 1.902 124 A HA -0.241 nan 4.320 nan 0.000 0.217 124 A C 1.691 179.288 177.584 0.021 0.000 1.181 124 A CA 2.899 55.021 52.037 0.142 0.000 0.623 124 A CB -0.686 18.361 19.000 0.078 0.000 0.818 124 A HN -0.439 7.785 8.150 0.124 0.000 0.443 125 L N -1.010 120.168 121.223 -0.075 0.000 2.017 125 L HA -0.345 nan 4.340 nan 0.000 0.208 125 L C 1.846 178.640 176.870 -0.127 0.000 1.073 125 L CA 2.698 57.438 54.840 -0.166 0.000 0.745 125 L CB -0.774 41.043 42.059 -0.402 0.000 0.894 125 L HN 0.160 8.343 8.230 -0.077 0.000 0.432 126 A N -1.619 121.126 122.820 -0.127 0.000 1.933 126 A HA -0.379 nan 4.320 nan 0.000 0.218 126 A C 1.789 179.322 177.584 -0.084 0.000 1.175 126 A CA 3.194 55.178 52.037 -0.088 0.000 0.628 126 A CB -1.014 17.917 19.000 -0.116 0.000 0.814 126 A HN 0.302 8.256 8.150 -0.145 0.109 0.444 127 A N -2.338 120.438 122.820 -0.073 0.000 1.897 127 A HA -0.238 nan 4.320 nan 0.000 0.215 127 A C 1.889 179.459 177.584 -0.022 0.000 1.181 127 A CA 2.752 54.762 52.037 -0.046 0.000 0.620 127 A CB -0.599 18.458 19.000 0.096 0.000 0.821 127 A HN -0.105 8.013 8.150 -0.055 0.000 0.443 128 A N -1.762 121.054 122.820 -0.007 0.000 1.898 128 A HA -0.292 nan 4.320 nan 0.000 0.216 128 A C 2.169 179.737 177.584 -0.027 0.000 1.181 128 A CA 3.043 55.073 52.037 -0.011 0.000 0.620 128 A CB -0.684 18.308 19.000 -0.013 0.000 0.819 128 A HN 0.253 8.402 8.150 -0.001 0.000 0.442 129 S N -0.294 115.391 115.700 -0.025 0.000 2.368 129 S HA -0.348 nan 4.470 nan 0.000 0.225 129 S C 2.101 176.656 174.600 -0.075 0.000 1.030 129 S CA 4.495 62.697 58.200 0.004 0.000 0.999 129 S CB -0.086 63.184 63.200 0.117 0.000 0.844 129 S HN -0.172 8.120 8.310 -0.030 0.000 0.459 130 I N 1.273 121.752 120.570 -0.151 0.000 2.315 130 I HA -0.505 nan 4.170 nan 0.000 0.248 130 I C 1.230 177.244 176.117 -0.172 0.000 1.117 130 I CA 4.023 65.145 61.300 -0.296 0.000 1.404 130 I CB -0.120 37.628 38.000 -0.420 0.000 1.071 130 I HN -0.141 8.001 8.210 -0.112 0.000 0.419 131 E N 0.653 120.797 120.200 -0.094 0.000 2.085 131 E HA -0.453 nan 4.350 nan 0.000 0.194 131 E C 1.940 178.517 176.600 -0.040 0.000 0.994 131 E CA 3.474 59.849 56.400 -0.041 0.000 0.801 131 E CB -0.116 29.575 29.700 -0.014 0.000 0.743 131 E HN -0.250 8.058 8.360 -0.087 0.000 0.453 132 D N -2.388 117.986 120.400 -0.044 0.000 2.323 132 D HA -0.125 nan 4.640 nan 0.000 0.209 132 D C 0.801 177.076 176.300 -0.041 0.000 0.973 132 D CA 1.128 55.109 54.000 -0.031 0.000 0.874 132 D CB 0.086 40.876 40.800 -0.017 0.000 0.930 132 D HN -0.641 7.619 8.370 -0.047 0.082 0.521 133 L N 0.590 121.765 121.223 -0.079 0.000 2.483 133 L HA -0.188 nan 4.340 nan 0.000 0.276 133 L C -0.594 176.238 176.870 -0.064 0.000 1.213 133 L CA -0.130 54.653 54.840 -0.095 0.000 0.843 133 L CB 0.883 42.813 42.059 -0.216 0.000 1.107 133 L HN -0.691 7.311 8.230 -0.107 0.165 0.487 134 D N 1.266 121.640 120.400 -0.044 0.000 2.493 134 D HA -0.045 nan 4.640 nan 0.000 0.240 134 D C 1.234 177.512 176.300 -0.036 0.000 1.142 134 D CA 0.748 54.732 54.000 -0.027 0.000 0.872 134 D CB 1.067 41.859 40.800 -0.013 0.000 1.173 134 D HN -0.171 8.178 8.370 -0.035 0.000 0.467 135 S N 6.163 121.849 115.700 -0.023 0.000 2.400 135 S HA -0.332 nan 4.470 nan 0.000 0.232 135 S C 1.562 176.153 174.600 -0.015 0.000 1.025 135 S CA 2.958 61.148 58.200 -0.017 0.000 0.993 135 S CB -0.023 63.172 63.200 -0.008 0.000 0.808 135 S HN 0.432 8.732 8.310 -0.016 0.000 0.478 136 A N 1.221 124.034 122.820 -0.012 0.000 2.015 136 A HA -0.156 nan 4.320 nan 0.000 0.219 136 A C 1.285 178.864 177.584 -0.008 0.000 1.163 136 A CA 2.493 54.526 52.037 -0.007 0.000 0.646 136 A CB -0.433 18.565 19.000 -0.003 0.000 0.806 136 A HN -0.300 8.001 8.150 -0.011 -0.157 0.448 137 I N -2.791 117.767 120.570 -0.020 0.000 2.494 137 I HA -0.190 nan 4.170 nan 0.000 0.250 137 I C 2.208 178.282 176.117 -0.071 0.000 1.112 137 I CA 2.239 63.524 61.300 -0.026 0.000 1.438 137 I CB 0.375 38.362 38.000 -0.021 0.000 1.111 137 I HN -0.571 7.497 8.210 -0.027 0.126 0.431 138 R N 1.257 121.696 120.500 -0.103 0.000 2.117 138 R HA -0.406 nan 4.340 nan 0.000 0.243 138 R C 2.185 178.497 176.300 0.020 0.000 1.143 138 R CA 3.881 59.914 56.100 -0.110 0.000 0.968 138 R CB -0.245 30.016 30.300 -0.065 0.000 0.863 138 R HN 0.167 8.383 8.270 -0.090 0.000 0.444 139 D N -1.486 118.925 120.400 0.019 0.000 2.348 139 D HA -0.057 nan 4.640 nan 0.000 0.216 139 D C 1.425 177.745 176.300 0.033 0.000 0.970 139 D CA 2.358 56.377 54.000 0.032 0.000 0.889 139 D CB -0.783 40.021 40.800 0.007 0.000 0.912 139 D HN -0.010 8.350 8.370 -0.002 0.009 0.524 140 K N -1.068 119.349 120.400 0.028 0.000 2.426 140 K HA -0.009 nan 4.320 nan 0.000 0.193 140 K C -0.346 176.293 176.600 0.065 0.000 1.028 140 K CA 0.429 56.736 56.287 0.034 0.000 1.047 140 K CB 0.672 33.190 32.500 0.030 0.000 0.821 140 K HN -0.262 7.815 8.250 0.012 0.180 0.513 141 I N 0.750 121.378 120.570 0.097 0.000 2.329 141 I HA -0.065 nan 4.170 nan 0.000 0.295 141 I C 0.068 176.310 176.117 0.209 0.000 1.109 141 I CA -0.206 61.186 61.300 0.154 0.000 1.297 141 I CB -0.822 37.236 38.000 0.096 0.000 1.433 141 I HN -0.343 7.755 8.210 0.089 0.166 0.509 142 A N 8.680 131.581 122.820 0.134 0.000 2.066 142 A HA -0.036 nan 4.320 nan 0.000 0.218 142 A C -0.921 176.722 177.584 0.098 0.000 1.157 142 A CA 1.591 53.675 52.037 0.078 0.000 0.670 142 A CB 0.351 19.361 19.000 0.017 0.000 0.804 142 A HN 0.610 8.828 8.150 0.114 0.000 0.453 143 G N -6.274 102.649 108.800 0.205 0.000 2.702 143 G HA2 0.188 nan 3.960 nan 0.000 0.296 143 G HA3 0.188 nan 3.960 nan 0.000 0.296 143 G C -2.705 172.429 174.900 0.391 0.000 1.463 143 G CA -0.174 45.091 45.100 0.275 0.000 0.890 143 G HN -0.808 7.594 8.290 0.232 0.028 0.534 144 T N 3.235 118.074 114.554 0.475 0.000 2.886 144 T HA 0.789 nan 4.350 nan 0.000 0.292 144 T C -1.448 173.396 174.700 0.240 0.000 1.012 144 T CA -0.538 61.742 62.100 0.300 0.000 0.982 144 T CB 2.782 71.698 68.868 0.080 0.000 1.018 144 T HN 0.457 9.056 8.240 0.598 0.000 0.451 145 V N 0.653 120.684 119.914 0.194 0.000 2.555 145 V HA 1.115 nan 4.120 nan 0.000 0.302 145 V C -2.062 173.951 176.094 -0.135 0.000 1.038 145 V CA -2.735 59.566 62.300 0.002 0.000 0.887 145 V CB 1.427 33.304 31.823 0.090 0.000 0.991 145 V HN 0.543 8.903 8.190 0.283 0.000 0.434 146 L N 2.886 123.928 121.223 -0.301 0.000 2.381 146 L HA 0.808 nan 4.340 nan 0.000 0.274 146 L C -1.352 175.370 176.870 -0.246 0.000 0.988 146 L CA -1.176 53.508 54.840 -0.260 0.000 0.824 146 L CB 2.908 44.703 42.059 -0.438 0.000 1.263 146 L HN 0.479 8.506 8.230 -0.338 0.000 0.410 147 F N 0.571 120.563 119.950 0.070 0.000 2.458 147 F HA 0.550 nan 4.527 nan 0.000 0.336 147 F C 0.416 176.137 175.800 -0.132 0.000 1.114 147 F CA -1.611 56.290 58.000 -0.166 0.000 0.987 147 F CB 1.559 40.355 39.000 -0.340 0.000 1.130 147 F HN 0.723 9.212 8.300 0.315 0.000 0.458 148 G N 3.161 111.893 108.800 -0.114 0.000 2.366 148 G HA2 -0.544 nan 3.960 nan 0.000 0.299 148 G HA3 -0.544 nan 3.960 nan 0.000 0.299 148 G C -1.046 174.070 174.900 0.360 0.000 1.020 148 G CA 0.675 45.969 45.100 0.324 0.000 1.026 148 G HN 0.594 8.692 8.290 -0.320 0.000 0.512 149 Y N 1.321 121.696 120.300 0.125 0.000 2.650 149 Y HA -0.158 nan 4.550 nan 0.000 0.342 149 Y C 0.256 176.191 175.900 0.059 0.000 1.110 149 Y CA -2.065 56.078 58.100 0.072 0.000 1.438 149 Y CB 0.023 38.504 38.460 0.034 0.000 1.181 149 Y HN -0.756 7.734 8.280 0.350 0.000 0.526 150 T N 3.987 118.603 114.554 0.103 0.000 3.035 150 T HA -0.171 nan 4.350 nan 0.000 0.268 150 T C 0.082 174.645 174.700 -0.228 0.000 1.109 150 T CA 1.678 63.745 62.100 -0.054 0.000 1.119 150 T CB -0.407 68.454 68.868 -0.012 0.000 0.900 150 T HN 0.101 8.479 8.240 0.230 0.000 0.503 151 K N -1.738 118.340 120.400 -0.537 0.000 2.498 151 K HA 0.241 nan 4.320 nan 0.000 0.207 151 K C -0.099 175.952 176.600 -0.916 0.000 1.033 151 K CA -1.323 54.599 56.287 -0.609 0.000 1.138 151 K CB -0.979 31.281 32.500 -0.400 0.000 0.860 151 K HN -0.356 7.503 8.250 -0.605 0.028 0.490 152 N N 1.675 119.830 118.700 -0.909 0.000 2.069 152 N HA -0.327 nan 4.740 nan 0.000 0.191 152 N C 0.933 176.315 175.510 -0.214 0.000 1.031 152 N CA 4.129 56.884 53.050 -0.492 0.000 0.852 152 N CB -0.032 38.378 38.487 -0.127 0.000 1.018 152 N HN -0.380 7.521 8.380 -0.669 0.077 0.423 153 L N -1.092 120.034 121.223 -0.161 0.000 2.044 153 L HA -0.280 nan 4.340 nan 0.000 0.205 153 L C 1.536 178.352 176.870 -0.090 0.000 1.075 153 L CA 3.449 58.236 54.840 -0.088 0.000 0.747 153 L CB -0.366 41.655 42.059 -0.064 0.000 0.903 153 L HN 0.142 8.268 8.230 -0.172 0.000 0.435 154 Q N -1.903 117.825 119.800 -0.120 0.000 2.124 154 Q HA -0.347 nan 4.340 nan 0.000 0.202 154 Q C 1.437 177.394 176.000 -0.072 0.000 0.977 154 Q CA 3.091 58.840 55.803 -0.090 0.000 0.850 154 Q CB -0.426 28.252 28.738 -0.099 0.000 0.901 154 Q HN 0.182 8.355 8.270 -0.161 0.000 0.429 155 N N -3.634 115.008 118.700 -0.097 0.000 2.270 155 N HA 0.119 nan 4.740 nan 0.000 0.198 155 N C -1.313 174.204 175.510 0.013 0.000 1.117 155 N CA -0.416 52.620 53.050 -0.023 0.000 0.845 155 N CB 0.332 38.835 38.487 0.028 0.000 0.980 155 N HN -0.115 8.157 8.380 -0.180 0.000 0.486 156 R N -3.303 117.191 120.500 -0.010 0.000 3.525 156 R HA -0.389 nan 4.340 nan 0.000 0.276 156 R C 0.345 176.670 176.300 0.043 0.000 1.116 156 R CA 0.342 56.448 56.100 0.010 0.000 0.745 156 R CB -2.968 27.339 30.300 0.012 0.000 1.185 156 R HN -0.031 8.024 8.270 -0.042 0.190 0.454 157 G N -4.175 104.672 108.800 0.078 0.000 2.153 157 G HA2 -0.412 nan 3.960 nan 0.000 0.252 157 G HA3 -0.412 nan 3.960 nan 0.000 0.252 157 G C -0.674 174.331 174.900 0.175 0.000 0.994 157 G CA 0.437 45.626 45.100 0.148 0.000 0.698 157 G HN 0.454 8.765 8.290 0.035 0.000 0.521 158 R N -1.755 118.862 120.500 0.195 0.000 2.892 158 R HA 0.301 nan 4.340 nan 0.000 0.265 158 R C -1.416 175.005 176.300 0.201 0.000 1.025 158 R CA -2.447 53.744 56.100 0.150 0.000 0.982 158 R CB 2.654 33.012 30.300 0.097 0.000 1.185 158 R HN -0.573 7.686 8.270 0.194 0.127 0.484 159 I N 2.487 123.147 120.570 0.151 0.000 2.321 159 I HA 0.283 nan 4.170 nan 0.000 0.291 159 I C -1.636 174.559 176.117 0.129 0.000 0.998 159 I CA -3.395 57.981 61.300 0.126 0.000 1.227 159 I CB 0.880 38.913 38.000 0.055 0.000 1.368 159 I HN 0.299 8.603 8.210 0.158 0.000 0.466 160 P HA -0.168 nan 4.420 nan 0.000 0.261 160 P C -1.579 175.766 177.300 0.076 0.000 1.173 160 P CA 1.150 64.292 63.100 0.070 0.000 0.760 160 P CB 0.129 31.858 31.700 0.047 0.000 0.783 161 N N -3.725 115.017 118.700 0.069 0.000 2.828 161 N HA -0.453 nan 4.740 nan 0.000 0.248 161 N C -1.993 173.593 175.510 0.127 0.000 1.044 161 N CA 1.317 54.407 53.050 0.068 0.000 0.851 161 N CB -1.425 37.089 38.487 0.045 0.000 1.136 161 N HN 0.251 8.664 8.380 0.056 0.000 0.572 162 Y N 0.739 121.027 120.300 -0.019 0.000 2.425 162 Y HA 0.298 nan 4.550 nan 0.000 0.344 162 Y C -2.688 173.207 175.900 -0.009 0.000 0.969 162 Y CA -2.802 55.285 58.100 -0.023 0.000 1.052 162 Y CB 2.727 41.167 38.460 -0.033 0.000 1.215 162 Y HN -0.631 7.715 8.280 0.178 0.041 0.451 163 P HA -0.008 nan 4.420 nan 0.000 0.268 163 P C -0.373 176.793 177.300 -0.222 0.000 1.205 163 P CA -0.230 62.697 63.100 -0.288 0.000 0.771 163 P CB 0.807 32.330 31.700 -0.296 0.000 0.858 164 A N 4.042 126.807 122.820 -0.091 0.000 1.972 164 A HA -0.242 nan 4.320 nan 0.000 0.219 164 A C 1.819 179.388 177.584 -0.024 0.000 1.169 164 A CA 2.850 54.865 52.037 -0.037 0.000 0.635 164 A CB -0.726 18.262 19.000 -0.020 0.000 0.810 164 A HN 0.441 8.546 8.150 -0.074 0.000 0.446 165 D N -4.829 115.548 120.400 -0.038 0.000 2.348 165 D HA -0.219 nan 4.640 nan 0.000 0.216 165 D C 1.323 177.675 176.300 0.087 0.000 0.970 165 D CA 2.288 56.299 54.000 0.019 0.000 0.889 165 D CB -0.866 39.928 40.800 -0.011 0.000 0.912 165 D HN 0.439 8.769 8.370 -0.066 0.000 0.524 166 R N -2.377 118.125 120.500 0.003 0.000 2.334 166 R HA 0.192 nan 4.340 nan 0.000 0.216 166 R C -0.885 175.639 176.300 0.372 0.000 0.905 166 R CA -0.197 55.958 56.100 0.092 0.000 1.064 166 R CB 0.722 30.882 30.300 -0.233 0.000 1.046 166 R HN -0.628 7.410 8.270 -0.124 0.158 0.508 167 T N 1.031 115.734 114.554 0.249 0.000 2.823 167 T HA 0.496 nan 4.350 nan 0.000 0.279 167 T C -1.541 173.042 174.700 -0.196 0.000 0.998 167 T CA -0.513 61.678 62.100 0.151 0.000 0.994 167 T CB 1.453 70.382 68.868 0.102 0.000 0.960 167 T HN -0.573 7.577 8.240 0.140 0.174 0.448 168 K N 6.096 126.204 120.400 -0.487 0.000 2.471 168 K HA 0.357 nan 4.320 nan 0.000 0.252 168 K C -2.129 174.073 176.600 -0.664 0.000 0.938 168 K CA -0.929 54.855 56.287 -0.838 0.000 0.796 168 K CB 3.366 34.926 32.500 -1.567 0.000 1.161 168 K HN 0.482 8.553 8.250 -0.298 0.000 0.425 169 V N 5.499 125.062 119.914 -0.586 0.000 2.435 169 V HA 0.627 nan 4.120 nan 0.000 0.290 169 V C -0.626 175.151 176.094 -0.529 0.000 1.030 169 V CA -0.968 61.092 62.300 -0.400 0.000 0.881 169 V CB 1.190 32.935 31.823 -0.131 0.000 0.983 169 V HN 0.130 7.956 8.190 -0.608 0.000 0.445 170 F N 6.824 126.684 119.950 -0.150 0.000 2.347 170 F HA 0.311 nan 4.527 nan 0.000 0.366 170 F C -1.583 174.319 175.800 0.169 0.000 1.107 170 F CA -1.540 56.474 58.000 0.023 0.000 1.058 170 F CB 1.733 40.764 39.000 0.051 0.000 1.236 170 F HN 0.889 9.150 8.300 -0.065 0.000 0.456 171 c N 5.588 124.415 118.600 0.378 0.000 2.383 171 c HA 0.330 nan 4.570 nan 0.000 0.330 171 c C -1.000 173.318 174.090 0.380 0.000 1.168 171 c CA -1.597 54.975 56.329 0.406 0.000 1.374 171 c CB 0.952 43.607 42.510 0.242 0.000 2.014 171 c HN 0.617 9.005 8.230 0.264 0.000 0.439 172 N N 6.943 125.912 118.700 0.449 0.000 2.508 172 N HA 0.037 nan 4.740 nan 0.000 0.264 172 N C 0.340 175.940 175.510 0.151 0.000 1.216 172 N CA 0.066 53.241 53.050 0.208 0.000 0.943 172 N CB 1.244 39.738 38.487 0.012 0.000 1.113 172 N HN 0.314 9.122 8.380 0.715 0.000 0.447 173 T N 1.401 116.013 114.554 0.097 0.000 2.902 173 T HA -0.113 nan 4.350 nan 0.000 0.301 173 T C 1.005 175.743 174.700 0.064 0.000 1.012 173 T CA 2.400 64.544 62.100 0.073 0.000 1.151 173 T CB -0.019 68.881 68.868 0.052 0.000 0.946 173 T HN 0.378 8.670 8.240 0.087 0.000 0.542 174 G N 6.918 115.757 108.800 0.065 0.000 2.176 174 G HA2 -0.363 nan 3.960 nan 0.000 0.253 174 G HA3 -0.363 nan 3.960 nan 0.000 0.253 174 G C -1.247 173.701 174.900 0.079 0.000 0.979 174 G CA -0.275 44.859 45.100 0.057 0.000 0.641 174 G HN 0.372 8.701 8.290 0.066 0.000 0.530 175 D N 1.429 121.901 120.400 0.120 0.000 2.393 175 D HA 0.149 nan 4.640 nan 0.000 0.232 175 D C 0.868 177.235 176.300 0.111 0.000 1.192 175 D CA -1.402 52.700 54.000 0.171 0.000 0.882 175 D CB -0.166 40.832 40.800 0.330 0.000 1.038 175 D HN -0.368 8.024 8.370 0.128 0.055 0.499 176 L N 5.352 126.607 121.223 0.054 0.000 2.265 176 L HA -0.281 nan 4.340 nan 0.000 0.215 176 L C 1.337 178.200 176.870 -0.012 0.000 1.117 176 L CA 2.251 57.100 54.840 0.015 0.000 0.782 176 L CB -0.370 41.687 42.059 -0.003 0.000 0.914 176 L HN 0.072 8.335 8.230 0.055 0.000 0.441 177 V N -5.420 114.470 119.914 -0.041 0.000 2.970 177 V HA -0.134 nan 4.120 nan 0.000 0.260 177 V C 1.656 177.743 176.094 -0.012 0.000 1.100 177 V CA 2.466 64.726 62.300 -0.066 0.000 1.122 177 V CB -1.310 30.418 31.823 -0.158 0.000 0.721 177 V HN -0.475 7.867 8.190 -0.054 -0.184 0.483 178 c N -0.915 117.716 118.600 0.050 0.000 2.562 178 c HA 0.003 nan 4.570 nan 0.000 0.266 178 c C 0.926 175.023 174.090 0.011 0.000 1.382 178 c CA 2.131 58.493 56.329 0.054 0.000 1.742 178 c CB -1.501 41.089 42.510 0.133 0.000 1.812 178 c HN -0.062 8.078 8.230 0.082 0.139 0.559 179 T N 0.208 114.764 114.554 0.003 0.000 3.296 179 T HA 0.240 nan 4.350 nan 0.000 0.285 179 T C 0.021 174.708 174.700 -0.022 0.000 1.014 179 T CA 0.033 62.130 62.100 -0.004 0.000 0.920 179 T CB -0.714 68.164 68.868 0.017 0.000 1.143 179 T HN -0.397 7.659 8.240 0.004 0.186 0.522 180 G N 1.130 109.906 108.800 -0.041 0.000 2.157 180 G HA2 -0.351 nan 3.960 nan 0.000 0.239 180 G HA3 -0.351 nan 3.960 nan 0.000 0.239 180 G C -0.989 173.885 174.900 -0.042 0.000 0.982 180 G CA -0.023 45.048 45.100 -0.048 0.000 0.650 180 G HN -0.328 7.868 8.290 -0.050 0.063 0.527 181 S N -0.088 115.588 115.700 -0.040 0.000 2.739 181 S HA 0.311 nan 4.470 nan 0.000 0.306 181 S C -0.075 174.492 174.600 -0.055 0.000 1.115 181 S CA -1.885 56.291 58.200 -0.039 0.000 0.985 181 S CB 1.310 64.493 63.200 -0.028 0.000 1.133 181 S HN -0.470 7.817 8.310 -0.038 0.000 0.541 182 L N 0.912 122.104 121.223 -0.052 0.000 3.202 182 L HA 0.260 nan 4.340 nan 0.000 0.278 182 L C -0.494 176.336 176.870 -0.067 0.000 1.268 182 L CA -0.756 54.043 54.840 -0.067 0.000 1.034 182 L CB 0.520 42.550 42.059 -0.049 0.000 1.407 182 L HN 0.282 8.487 8.230 -0.040 0.000 0.581 183 I N 1.453 121.988 120.570 -0.058 0.000 2.474 183 I HA -0.054 nan 4.170 nan 0.000 0.287 183 I C -0.419 175.659 176.117 -0.065 0.000 1.048 183 I CA -0.733 60.542 61.300 -0.042 0.000 1.383 183 I CB 0.298 38.285 38.000 -0.022 0.000 1.412 183 I HN -0.509 7.601 8.210 -0.053 0.068 0.531 184 V N 6.629 126.521 119.914 -0.037 0.000 2.350 184 V HA 0.107 nan 4.120 nan 0.000 0.276 184 V C -1.158 174.964 176.094 0.046 0.000 1.028 184 V CA -0.243 62.051 62.300 -0.010 0.000 0.860 184 V CB 0.337 32.191 31.823 0.050 0.000 0.990 184 V HN 0.242 8.422 8.190 -0.016 0.000 0.453 185 A N 7.559 130.423 122.820 0.073 0.000 2.346 185 A HA 0.427 nan 4.320 nan 0.000 0.313 185 A C -0.299 177.351 177.584 0.110 0.000 1.140 185 A CA -1.167 50.915 52.037 0.075 0.000 0.826 185 A CB 2.031 21.064 19.000 0.056 0.000 1.332 185 A HN 0.034 8.238 8.150 0.089 0.000 0.457 186 A N -0.922 121.942 122.820 0.073 0.000 1.917 186 A HA -0.157 nan 4.320 nan 0.000 0.219 186 A C -0.593 177.023 177.584 0.052 0.000 1.182 186 A CA 4.041 56.114 52.037 0.060 0.000 0.633 186 A CB -2.352 16.666 19.000 0.030 0.000 0.819 186 A HN 0.709 8.891 8.150 0.054 0.000 0.448 187 P HA -0.199 nan 4.420 nan 0.000 0.221 187 P C 1.274 178.585 177.300 0.019 0.000 1.145 187 P CA 2.303 65.401 63.100 -0.003 0.000 0.795 187 P CB -0.384 31.331 31.700 0.025 0.000 0.775 188 H N -0.789 118.334 119.070 0.088 0.000 2.491 188 H HA -0.164 nan 4.556 nan 0.000 0.290 188 H C 0.829 176.353 175.328 0.325 0.000 1.050 188 H CA 2.501 58.719 56.048 0.284 0.000 1.309 188 H CB 0.099 30.013 29.762 0.253 0.000 1.392 188 H HN -0.176 8.108 8.280 0.262 0.153 0.554 189 L N -3.110 118.184 121.223 0.119 0.000 2.685 189 L HA 0.068 nan 4.340 nan 0.000 0.233 189 L C -0.540 176.282 176.870 -0.081 0.000 1.173 189 L CA -0.868 54.003 54.840 0.051 0.000 0.961 189 L CB -0.635 41.468 42.059 0.074 0.000 1.217 189 L HN -0.538 7.615 8.230 0.122 0.150 0.478 190 A N -1.658 121.016 122.820 -0.242 0.000 2.855 190 A HA 0.333 nan 4.320 nan 0.000 0.301 190 A C -0.409 176.915 177.584 -0.434 0.000 1.076 190 A CA 0.081 51.946 52.037 -0.287 0.000 1.004 190 A CB 0.170 19.024 19.000 -0.242 0.000 1.152 190 A HN -0.850 7.008 8.150 -0.351 0.081 0.531 191 Y N -2.598 117.606 120.300 -0.161 0.000 2.485 191 Y HA 0.038 nan 4.550 nan 0.000 0.260 191 Y C 1.069 176.789 175.900 -0.299 0.000 1.173 191 Y CA -0.633 57.344 58.100 -0.205 0.000 1.252 191 Y CB -0.048 38.230 38.460 -0.303 0.000 1.123 191 Y HN -0.081 8.086 8.280 -0.189 0.000 0.524 192 G N 1.168 109.871 108.800 -0.163 0.000 2.459 192 G HA2 -0.311 nan 3.960 nan 0.000 0.217 192 G HA3 -0.311 nan 3.960 nan 0.000 0.217 192 G C -1.261 173.560 174.900 -0.132 0.000 1.183 192 G CA 2.292 47.290 45.100 -0.170 0.000 0.776 192 G HN 0.632 8.767 8.290 -0.163 0.057 0.552 193 P HA -0.186 nan 4.420 nan 0.000 0.215 193 P C 1.114 178.375 177.300 -0.064 0.000 1.153 193 P CA 2.768 65.831 63.100 -0.061 0.000 0.853 193 P CB -0.305 31.373 31.700 -0.037 0.000 0.788 194 D N -2.767 117.586 120.400 -0.079 0.000 2.117 194 D HA -0.253 nan 4.640 nan 0.000 0.197 194 D C 1.792 177.999 176.300 -0.155 0.000 0.987 194 D CA 3.249 57.141 54.000 -0.181 0.000 0.829 194 D CB -0.749 39.862 40.800 -0.315 0.000 0.961 194 D HN -0.586 7.753 8.370 -0.052 0.000 0.460 195 A N -1.188 121.539 122.820 -0.154 0.000 2.015 195 A HA -0.183 nan 4.320 nan 0.000 0.219 195 A C 1.062 178.589 177.584 -0.095 0.000 1.163 195 A CA 2.261 54.206 52.037 -0.154 0.000 0.646 195 A CB -0.460 18.304 19.000 -0.394 0.000 0.806 195 A HN -0.351 7.673 8.150 -0.209 0.000 0.448 196 R N -3.513 116.931 120.500 -0.093 0.000 2.161 196 R HA -0.102 nan 4.340 nan 0.000 0.213 196 R C 0.959 177.238 176.300 -0.036 0.000 1.055 196 R CA 1.784 57.845 56.100 -0.065 0.000 0.996 196 R CB 0.538 30.800 30.300 -0.063 0.000 0.901 196 R HN -0.366 7.728 8.270 -0.109 0.111 0.456 197 G N -2.333 106.455 108.800 -0.020 0.000 2.467 197 G HA2 0.433 nan 3.960 nan 0.000 0.178 197 G HA3 0.433 nan 3.960 nan 0.000 0.178 197 G C -2.059 172.875 174.900 0.057 0.000 1.461 197 G CA 0.483 45.591 45.100 0.012 0.000 0.675 197 G HN -0.326 7.838 8.290 -0.035 0.104 0.659 198 P HA -0.055 nan 4.420 nan 0.000 0.219 198 P C 0.894 178.381 177.300 0.312 0.000 1.150 198 P CA 2.099 65.329 63.100 0.217 0.000 0.814 198 P CB -0.230 31.662 31.700 0.320 0.000 0.787 199 A N -1.475 121.449 122.820 0.174 0.000 1.854 199 A HA -0.017 nan 4.320 nan 0.000 0.214 199 A C -0.996 176.736 177.584 0.246 0.000 1.192 199 A CA 4.687 56.889 52.037 0.275 0.000 0.611 199 A CB -2.608 16.496 19.000 0.174 0.000 0.832 199 A HN 0.378 8.509 8.150 -0.001 0.019 0.442 200 P HA -0.243 nan 4.420 nan 0.000 0.218 200 P C 1.615 178.959 177.300 0.073 0.000 1.149 200 P CA 2.677 65.807 63.100 0.050 0.000 0.817 200 P CB -0.575 31.110 31.700 -0.024 0.000 0.785 201 E N -0.524 119.738 120.200 0.104 0.000 2.058 201 E HA -0.378 nan 4.350 nan 0.000 0.194 201 E C 1.985 178.671 176.600 0.143 0.000 0.997 201 E CA 3.253 59.711 56.400 0.097 0.000 0.801 201 E CB -0.191 29.577 29.700 0.114 0.000 0.746 201 E HN -0.165 8.259 8.360 0.106 0.000 0.450 202 F N 0.487 120.490 119.950 0.088 0.000 2.102 202 F HA -0.346 nan 4.527 nan 0.000 0.298 202 F C 1.510 177.359 175.800 0.083 0.000 1.105 202 F CA 3.479 61.531 58.000 0.086 0.000 1.239 202 F CB 0.217 39.285 39.000 0.113 0.000 0.991 202 F HN -0.218 8.314 8.300 0.387 0.000 0.474 203 L N -1.371 119.935 121.223 0.138 0.000 2.046 203 L HA -0.489 nan 4.340 nan 0.000 0.208 203 L C 2.197 179.082 176.870 0.025 0.000 1.077 203 L CA 3.486 58.349 54.840 0.040 0.000 0.747 203 L CB -0.349 41.773 42.059 0.104 0.000 0.896 203 L HN -0.317 8.094 8.230 0.301 0.000 0.432 204 I N -1.313 119.287 120.570 0.050 0.000 2.226 204 I HA -0.616 nan 4.170 nan 0.000 0.245 204 I C 1.714 177.849 176.117 0.031 0.000 1.100 204 I CA 4.606 65.954 61.300 0.080 0.000 1.374 204 I CB -0.345 37.602 38.000 -0.089 0.000 1.057 204 I HN 0.307 8.541 8.210 0.039 0.000 0.413 205 E N 0.464 120.634 120.200 -0.050 0.000 2.077 205 E HA -0.422 nan 4.350 nan 0.000 0.193 205 E C 2.447 178.971 176.600 -0.126 0.000 0.989 205 E CA 3.621 59.973 56.400 -0.080 0.000 0.800 205 E CB -0.190 29.457 29.700 -0.090 0.000 0.746 205 E HN -0.157 8.173 8.360 -0.051 0.000 0.452 206 K N -1.797 118.455 120.400 -0.246 0.000 2.148 206 K HA -0.189 nan 4.320 nan 0.000 0.204 206 K C 2.803 179.347 176.600 -0.095 0.000 1.050 206 K CA 2.136 58.278 56.287 -0.241 0.000 0.942 206 K CB -0.310 31.939 32.500 -0.419 0.000 0.724 206 K HN -0.224 7.824 8.250 -0.337 0.000 0.446 207 V N 0.252 120.153 119.914 -0.023 0.000 2.307 207 V HA -0.380 nan 4.120 nan 0.000 0.245 207 V C 2.018 178.130 176.094 0.030 0.000 1.045 207 V CA 4.370 66.678 62.300 0.013 0.000 1.024 207 V CB -0.627 31.231 31.823 0.058 0.000 0.651 207 V HN 0.152 8.337 8.190 -0.008 0.000 0.449 208 R N -1.385 119.155 120.500 0.067 0.000 2.148 208 R HA -0.326 nan 4.340 nan 0.000 0.227 208 R C 2.284 178.588 176.300 0.006 0.000 1.103 208 R CA 3.275 59.406 56.100 0.051 0.000 0.983 208 R CB -0.365 29.964 30.300 0.048 0.000 0.874 208 R HN 0.228 8.550 8.270 0.086 0.000 0.451 209 A N -0.765 122.044 122.820 -0.019 0.000 1.933 209 A HA -0.178 nan 4.320 nan 0.000 0.218 209 A C 1.315 178.883 177.584 -0.025 0.000 1.175 209 A CA 2.951 54.970 52.037 -0.030 0.000 0.628 209 A CB -0.319 18.649 19.000 -0.053 0.000 0.814 209 A HN 0.019 8.135 8.150 -0.030 0.016 0.444 210 V N -7.196 112.702 119.914 -0.026 0.000 3.431 210 V HA 0.112 nan 4.120 nan 0.000 0.253 210 V C 1.340 177.421 176.094 -0.021 0.000 1.184 210 V CA 1.108 63.393 62.300 -0.025 0.000 1.104 210 V CB 0.207 32.013 31.823 -0.029 0.000 0.799 210 V HN -0.593 7.572 8.190 -0.028 0.008 0.462 211 R N -0.953 119.538 120.500 -0.016 0.000 2.334 211 R HA 0.214 nan 4.340 nan 0.000 0.212 211 R C 0.909 177.207 176.300 -0.003 0.000 0.897 211 R CA -0.298 55.792 56.100 -0.016 0.000 1.056 211 R CB 0.844 31.128 30.300 -0.026 0.000 1.046 211 R HN 0.270 8.534 8.270 -0.011 0.000 0.513 212 G N 1.053 109.855 108.800 0.004 0.000 2.550 212 G HA2 -0.375 nan 3.960 nan 0.000 0.277 212 G HA3 -0.375 nan 3.960 nan 0.000 0.277 212 G C -1.968 172.945 174.900 0.023 0.000 1.190 212 G CA 0.191 45.296 45.100 0.008 0.000 0.971 212 G HN -0.064 8.101 8.290 0.001 0.126 0.559 213 S N 0.000 115.711 115.700 0.019 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.216 58.200 0.027 0.000 1.107 213 S CB 0.000 63.224 63.200 0.041 0.000 0.593 213 S HN 0.000 8.316 8.310 0.010 0.000 0.517