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 2gnp_1_A DATA FIRST_RESID 56 DATA SEQUENCE NFDTNXFKLE NYVKEKYSLE SLEIIPNEFD DTPTILSERI SQVAAGVLRN DATA SEQUENCE LIDDNXKIGF SWGKSLSNLV DLIHSKSVRN VHFYPLAGGP SHIHAKYHVN DATA SEQUENCE TLIYEXSRKF HGECTFXNAT IVQENKLLAD GILQSRYFEN LKNSWKDLDI DATA SEQUENCE AVVGIGDFSN KGKHQWLDXL TEDDFKELTK VKTVGEICCR FFDSKGKEVY DATA SEQUENCE ENLQERTIAI SLEDLKNIPQ SLAVAYGDTK VSSILSVLRA NLVNHLITDK DATA SEQUENCE NTILKVLEED GD 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 56 N HA 0.000 nan 4.740 nan 0.000 0.220 56 N C 0.000 175.579 175.510 0.114 0.000 1.280 56 N CA 0.000 53.103 53.050 0.089 0.000 0.885 56 N CB 0.000 38.529 38.487 0.069 0.000 1.341 57 F N 3.416 123.377 119.950 0.018 0.000 2.069 57 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 57 F C 1.660 177.480 175.800 0.034 0.000 1.113 57 F CA 1.934 59.947 58.000 0.022 0.000 1.214 57 F CB 0.193 39.203 39.000 0.017 0.000 0.978 57 F HN 0.540 nan 8.300 nan 0.000 0.474 58 D N -0.602 119.990 120.400 0.319 0.000 2.117 58 D HA -0.131 4.508 4.640 -0.001 0.000 0.198 58 D C 2.306 178.665 176.300 0.098 0.000 0.982 58 D CA 1.836 55.970 54.000 0.222 0.000 0.828 58 D CB -0.641 40.266 40.800 0.179 0.000 0.967 58 D HN 0.299 nan 8.370 nan 0.000 0.464 59 T N 1.647 116.251 114.554 0.084 0.000 2.652 59 T HA -0.110 4.240 4.350 -0.001 0.000 0.267 59 T C 1.100 175.856 174.700 0.094 0.000 1.039 59 T CA 0.654 62.814 62.100 0.100 0.000 1.153 59 T CB -0.274 68.639 68.868 0.074 0.000 0.863 59 T HN 0.084 nan 8.240 nan 0.000 0.428 63 K N 1.214 121.592 120.400 -0.037 0.000 2.044 63 K HA -0.213 4.106 4.320 -0.001 0.000 0.210 63 K C 1.821 178.365 176.600 -0.095 0.000 1.049 63 K CA 2.360 58.578 56.287 -0.114 0.000 0.927 63 K CB -0.427 32.046 32.500 -0.045 0.000 0.713 63 K HN 0.387 nan 8.250 nan 0.000 0.443 64 L N 1.765 122.948 121.223 -0.068 0.000 2.017 64 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 64 L C 1.851 178.739 176.870 0.031 0.000 1.073 64 L CA 1.806 56.630 54.840 -0.026 0.000 0.745 64 L CB -0.485 41.544 42.059 -0.050 0.000 0.894 64 L HN 0.283 nan 8.230 nan 0.000 0.432 65 E N -0.390 119.795 120.200 -0.025 0.000 2.070 65 E HA -0.252 4.098 4.350 -0.001 0.000 0.197 65 E C 1.879 178.429 176.600 -0.083 0.000 1.004 65 E CA 1.519 57.900 56.400 -0.032 0.000 0.805 65 E CB -0.266 29.419 29.700 -0.025 0.000 0.744 65 E HN 0.561 nan 8.360 nan 0.000 0.451 66 N N 0.203 118.779 118.700 -0.207 0.000 2.188 66 N HA -0.161 4.579 4.740 -0.001 0.000 0.184 66 N C 1.627 177.084 175.510 -0.089 0.000 1.018 66 N CA 0.829 53.744 53.050 -0.225 0.000 0.858 66 N CB -0.479 37.775 38.487 -0.388 0.000 0.989 66 N HN 0.267 nan 8.380 nan 0.000 0.426 67 Y N 1.669 121.877 120.300 -0.153 0.000 2.128 67 Y HA -0.219 4.331 4.550 -0.001 0.000 0.284 67 Y C 2.168 178.015 175.900 -0.088 0.000 1.154 67 Y CA 1.478 59.511 58.100 -0.111 0.000 1.149 67 Y CB -0.241 38.164 38.460 -0.092 0.000 0.976 67 Y HN -0.187 nan 8.280 nan 0.000 0.505 68 V N 0.583 120.520 119.914 0.038 0.000 2.379 68 V HA -0.239 3.880 4.120 -0.001 0.000 0.245 68 V C 2.208 178.308 176.094 0.010 0.000 1.044 68 V CA 2.032 64.357 62.300 0.042 0.000 1.036 68 V CB -0.520 31.416 31.823 0.188 0.000 0.664 68 V HN 0.324 nan 8.190 nan 0.000 0.453 69 K N -0.152 120.234 120.400 -0.023 0.000 2.032 69 K HA -0.226 4.093 4.320 -0.001 0.000 0.209 69 K C 2.304 178.849 176.600 -0.091 0.000 1.048 69 K CA 1.616 57.879 56.287 -0.039 0.000 0.927 69 K CB -0.237 32.223 32.500 -0.067 0.000 0.712 69 K HN 0.326 nan 8.250 nan 0.000 0.441 70 E N 1.583 121.689 120.200 -0.156 0.000 2.106 70 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 70 E C 1.904 178.340 176.600 -0.273 0.000 0.984 70 E CA 1.193 57.481 56.400 -0.186 0.000 0.806 70 E CB 0.121 29.710 29.700 -0.184 0.000 0.750 70 E HN 0.185 nan 8.360 nan 0.000 0.458 71 K N -0.671 119.470 120.400 -0.432 0.000 2.057 71 K HA -0.163 4.156 4.320 -0.001 0.000 0.207 71 K C 1.401 177.609 176.600 -0.653 0.000 1.049 71 K CA 1.463 57.346 56.287 -0.673 0.000 0.931 71 K CB -0.102 31.789 32.500 -1.016 0.000 0.714 71 K HN 0.162 nan 8.250 nan 0.000 0.440 72 Y N -0.454 119.755 120.300 -0.150 0.000 2.467 72 Y HA 0.155 4.705 4.550 -0.000 0.000 0.250 72 Y C 0.627 176.470 175.900 -0.096 0.000 1.155 72 Y CA 0.150 58.184 58.100 -0.109 0.000 1.249 72 Y CB 0.958 39.363 38.460 -0.093 0.000 1.146 72 Y HN 0.058 nan 8.280 nan 0.000 0.524 73 S N 0.872 116.568 115.700 -0.006 0.000 3.682 73 S HA -0.222 4.248 4.470 -0.001 0.000 0.354 73 S C -0.384 174.213 174.600 -0.004 0.000 1.034 73 S CA -0.046 58.141 58.200 -0.023 0.000 1.084 73 S CB -1.595 61.585 63.200 -0.033 0.000 0.903 73 S HN 0.397 nan 8.310 nan 0.000 0.470 74 L N 1.812 123.040 121.223 0.009 0.000 2.275 74 L HA 0.589 4.929 4.340 -0.001 0.000 0.288 74 L C 1.100 177.948 176.870 -0.037 0.000 1.046 74 L CA 0.454 55.293 54.840 -0.002 0.000 0.805 74 L CB 1.041 43.116 42.059 0.026 0.000 1.193 74 L HN 0.424 nan 8.230 nan 0.000 0.426 75 E N 2.118 122.288 120.200 -0.051 0.000 2.077 75 E HA -0.047 4.303 4.350 -0.001 0.000 0.193 75 E C -0.306 176.213 176.600 -0.135 0.000 0.989 75 E CA 0.946 57.300 56.400 -0.076 0.000 0.800 75 E CB 0.300 29.964 29.700 -0.060 0.000 0.746 75 E HN 0.737 nan 8.360 nan 0.000 0.452 76 S N -0.535 115.034 115.700 -0.217 0.000 2.546 76 S HA 0.589 5.059 4.470 -0.001 0.000 0.274 76 S C -1.523 172.885 174.600 -0.320 0.000 1.121 76 S CA -0.803 57.144 58.200 -0.422 0.000 0.887 76 S CB 2.260 64.829 63.200 -1.052 0.000 1.094 76 S HN 0.242 nan 8.310 nan 0.000 0.474 77 L N 2.360 123.471 121.223 -0.186 0.000 2.588 77 L HA 0.634 4.974 4.340 -0.001 0.000 0.263 77 L C -1.897 175.014 176.870 0.069 0.000 0.935 77 L CA -0.192 54.655 54.840 0.012 0.000 0.891 77 L CB 1.911 43.976 42.059 0.011 0.000 1.318 77 L HN 0.583 nan 8.230 nan 0.000 0.409 78 E N 5.086 125.364 120.200 0.130 0.000 2.176 78 E HA 0.637 4.987 4.350 -0.001 0.000 0.267 78 E C -1.053 175.594 176.600 0.078 0.000 0.893 78 E CA -0.089 56.376 56.400 0.110 0.000 0.761 78 E CB 2.176 31.951 29.700 0.124 0.000 1.133 78 E HN 0.520 nan 8.360 nan 0.000 0.409 79 I N 4.020 124.630 120.570 0.066 0.000 2.354 79 I HA 0.293 4.463 4.170 -0.001 0.000 0.286 79 I C -0.585 175.560 176.117 0.046 0.000 1.007 79 I CA -0.908 60.421 61.300 0.048 0.000 1.167 79 I CB 0.755 38.781 38.000 0.043 0.000 1.320 79 I HN 0.363 nan 8.210 nan 0.000 0.458 80 I N 9.694 130.277 120.570 0.021 0.000 2.471 80 I HA 0.183 4.352 4.170 -0.001 0.000 0.286 80 I C -1.848 174.288 176.117 0.033 0.000 1.079 80 I CA -1.881 59.427 61.300 0.014 0.000 1.398 80 I CB 0.061 38.032 38.000 -0.048 0.000 1.403 80 I HN 0.335 nan 8.210 nan 0.000 0.530 81 P HA 0.140 nan 4.420 nan 0.000 0.275 81 P C -1.125 176.226 177.300 0.085 0.000 1.228 81 P CA -0.447 62.736 63.100 0.138 0.000 0.786 81 P CB 0.566 32.440 31.700 0.291 0.000 0.927 82 N N 0.719 119.473 118.700 0.090 0.000 2.456 82 N HA 0.255 4.995 4.740 -0.001 0.000 0.288 82 N C -0.308 175.256 175.510 0.090 0.000 1.059 82 N CA -0.453 52.634 53.050 0.061 0.000 0.946 82 N CB 1.061 39.581 38.487 0.055 0.000 1.150 82 N HN 0.347 nan 8.380 nan 0.000 0.479 83 E N 0.831 121.069 120.200 0.064 0.000 2.191 83 E HA 0.156 4.506 4.350 -0.001 0.000 0.274 83 E C 0.001 176.666 176.600 0.108 0.000 0.948 83 E CA -0.560 55.891 56.400 0.085 0.000 0.802 83 E CB 1.459 31.188 29.700 0.049 0.000 1.137 83 E HN 0.502 nan 8.360 nan 0.000 0.397 84 F N 2.494 122.452 119.950 0.014 0.000 2.161 84 F HA -0.215 4.311 4.527 -0.001 0.000 0.300 84 F C 1.360 177.166 175.800 0.011 0.000 1.089 84 F CA 1.692 59.701 58.000 0.015 0.000 1.282 84 F CB 0.407 39.414 39.000 0.011 0.000 1.010 84 F HN 0.466 nan 8.300 nan 0.000 0.485 85 D N 0.263 120.727 120.400 0.107 0.000 2.349 85 D HA -0.030 4.609 4.640 -0.001 0.000 0.224 85 D C -0.004 176.275 176.300 -0.035 0.000 1.029 85 D CA 0.338 54.355 54.000 0.028 0.000 0.879 85 D CB -0.610 40.244 40.800 0.090 0.000 0.906 85 D HN 0.256 nan 8.370 nan 0.000 0.528 86 D N 0.840 121.212 120.400 -0.048 0.000 2.472 86 D HA 0.004 4.644 4.640 -0.001 0.000 0.237 86 D C 0.964 177.232 176.300 -0.054 0.000 1.141 86 D CA 0.598 54.574 54.000 -0.040 0.000 0.875 86 D CB 0.850 41.632 40.800 -0.030 0.000 1.192 86 D HN 0.084 nan 8.370 nan 0.000 0.450 87 T N -1.027 113.511 114.554 -0.027 0.000 2.948 87 T HA 0.462 4.812 4.350 -0.001 0.000 0.285 87 T C -1.959 172.743 174.700 0.004 0.000 1.019 87 T CA -1.830 60.260 62.100 -0.017 0.000 1.013 87 T CB 1.829 70.693 68.868 -0.006 0.000 1.117 87 T HN -0.070 nan 8.240 nan 0.000 0.533 88 P HA -0.069 nan 4.420 nan 0.000 0.216 88 P C 1.529 178.863 177.300 0.058 0.000 1.150 88 P CA 1.188 64.321 63.100 0.055 0.000 0.843 88 P CB -0.192 31.540 31.700 0.052 0.000 0.787 89 T N -0.650 113.927 114.554 0.038 0.000 2.737 89 T HA -0.091 4.259 4.350 -0.001 0.000 0.265 89 T C 1.754 176.469 174.700 0.025 0.000 1.038 89 T CA 1.105 63.227 62.100 0.037 0.000 1.144 89 T CB -0.850 68.035 68.868 0.029 0.000 0.866 89 T HN 0.070 nan 8.240 nan 0.000 0.434 90 I N 0.693 121.271 120.570 0.013 0.000 2.226 90 I HA -0.134 4.036 4.170 -0.001 0.000 0.245 90 I C 2.296 178.404 176.117 -0.014 0.000 1.100 90 I CA 0.819 62.120 61.300 0.002 0.000 1.374 90 I CB -0.348 37.651 38.000 -0.002 0.000 1.057 90 I HN 0.160 nan 8.210 nan 0.000 0.413 91 L N 0.126 121.337 121.223 -0.021 0.000 2.027 91 L HA -0.191 4.149 4.340 -0.001 0.000 0.206 91 L C 2.647 179.447 176.870 -0.116 0.000 1.074 91 L CA 2.035 56.831 54.840 -0.074 0.000 0.745 91 L CB -0.729 41.289 42.059 -0.069 0.000 0.898 91 L HN 0.179 nan 8.230 nan 0.000 0.433 92 S N -0.988 114.697 115.700 -0.024 0.000 2.382 92 S HA -0.233 4.236 4.470 -0.001 0.000 0.228 92 S C 2.081 176.677 174.600 -0.006 0.000 1.027 92 S CA 1.354 59.565 58.200 0.018 0.000 0.991 92 S CB -0.555 62.721 63.200 0.127 0.000 0.823 92 S HN 0.611 nan 8.310 nan 0.000 0.469 93 E N 1.113 121.313 120.200 0.001 0.000 2.085 93 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 93 E C 2.287 178.879 176.600 -0.013 0.000 0.994 93 E CA 1.112 57.514 56.400 0.004 0.000 0.801 93 E CB -0.274 29.432 29.700 0.010 0.000 0.743 93 E HN 0.541 nan 8.360 nan 0.000 0.453 94 R N -0.018 120.461 120.500 -0.036 0.000 2.075 94 R HA -0.030 4.310 4.340 -0.001 0.000 0.232 94 R C 2.627 178.895 176.300 -0.053 0.000 1.126 94 R CA 1.223 57.300 56.100 -0.038 0.000 0.963 94 R CB -0.165 30.107 30.300 -0.047 0.000 0.858 94 R HN 0.179 nan 8.270 nan 0.000 0.435 95 I N -0.091 120.415 120.570 -0.107 0.000 2.202 95 I HA -0.232 3.937 4.170 -0.001 0.000 0.242 95 I C 2.097 178.185 176.117 -0.049 0.000 1.091 95 I CA 1.187 62.413 61.300 -0.122 0.000 1.368 95 I CB -0.156 37.675 38.000 -0.282 0.000 1.058 95 I HN 0.152 nan 8.210 nan 0.000 0.410 96 S N 0.107 115.792 115.700 -0.025 0.000 2.382 96 S HA -0.263 4.206 4.470 -0.001 0.000 0.228 96 S C 1.899 176.512 174.600 0.021 0.000 1.027 96 S CA 1.380 59.586 58.200 0.010 0.000 0.991 96 S CB -0.280 62.935 63.200 0.026 0.000 0.823 96 S HN 0.382 nan 8.310 nan 0.000 0.469 97 Q N 1.259 121.069 119.800 0.017 0.000 2.119 97 Q HA -0.002 4.338 4.340 -0.001 0.000 0.201 97 Q C 1.974 177.993 176.000 0.032 0.000 0.972 97 Q CA 1.302 57.123 55.803 0.030 0.000 0.847 97 Q CB -0.524 28.229 28.738 0.025 0.000 0.903 97 Q HN 0.341 nan 8.270 nan 0.000 0.433 98 V N 0.607 120.532 119.914 0.019 0.000 2.343 98 V HA -0.261 3.858 4.120 -0.001 0.000 0.247 98 V C 2.246 178.355 176.094 0.026 0.000 1.051 98 V CA 1.814 64.129 62.300 0.026 0.000 1.036 98 V CB -1.193 30.642 31.823 0.020 0.000 0.654 98 V HN 0.511 nan 8.190 nan 0.000 0.451 99 A N -0.151 122.675 122.820 0.010 0.000 1.898 99 A HA -0.077 4.242 4.320 -0.001 0.000 0.216 99 A C 2.424 180.018 177.584 0.018 0.000 1.181 99 A CA 1.978 54.010 52.037 -0.009 0.000 0.620 99 A CB -0.762 18.226 19.000 -0.019 0.000 0.819 99 A HN 0.558 nan 8.150 nan 0.000 0.442 100 A N -0.375 122.475 122.820 0.049 0.000 1.877 100 A HA 0.105 4.424 4.320 -0.001 0.000 0.216 100 A C 2.433 180.079 177.584 0.104 0.000 1.186 100 A CA 2.005 54.096 52.037 0.091 0.000 0.620 100 A CB -1.449 17.611 19.000 0.099 0.000 0.822 100 A HN 0.726 nan 8.150 nan 0.000 0.443 101 G N -0.570 108.280 108.800 0.083 0.000 2.421 101 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.216 101 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.216 101 G C 1.540 176.489 174.900 0.083 0.000 1.171 101 G CA 1.257 46.409 45.100 0.086 0.000 0.775 101 G HN 0.314 nan 8.290 nan 0.000 0.543 102 V N 0.650 120.601 119.914 0.061 0.000 2.287 102 V HA -0.167 3.953 4.120 -0.001 0.000 0.248 102 V C 2.718 178.836 176.094 0.039 0.000 1.053 102 V CA 1.848 64.180 62.300 0.054 0.000 1.027 102 V CB -0.457 31.376 31.823 0.016 0.000 0.646 102 V HN 0.360 nan 8.190 nan 0.000 0.447 103 L N 0.237 121.474 121.223 0.023 0.000 2.056 103 L HA -0.121 4.219 4.340 -0.001 0.000 0.207 103 L C 2.574 179.478 176.870 0.057 0.000 1.078 103 L CA 2.114 56.964 54.840 0.017 0.000 0.749 103 L CB -0.787 41.287 42.059 0.024 0.000 0.901 103 L HN 0.233 nan 8.230 nan 0.000 0.433 104 R N -0.608 119.976 120.500 0.141 0.000 2.091 104 R HA -0.197 4.143 4.340 -0.001 0.000 0.238 104 R C 1.938 178.341 176.300 0.172 0.000 1.136 104 R CA 1.753 57.997 56.100 0.240 0.000 0.959 104 R CB -0.277 30.211 30.300 0.314 0.000 0.856 104 R HN 0.444 nan 8.270 nan 0.000 0.437 105 N N 0.553 119.326 118.700 0.122 0.000 2.309 105 N HA -0.113 4.627 4.740 -0.001 0.000 0.182 105 N C 1.673 177.230 175.510 0.078 0.000 1.018 105 N CA 0.958 54.067 53.050 0.098 0.000 0.876 105 N CB -0.047 38.491 38.487 0.086 0.000 0.972 105 N HN 0.314 nan 8.380 nan 0.000 0.434 106 L N 0.326 121.585 121.223 0.062 0.000 2.179 106 L HA 0.096 4.436 4.340 -0.001 0.000 0.208 106 L C 0.584 177.468 176.870 0.022 0.000 1.096 106 L CA 0.337 55.202 54.840 0.042 0.000 0.779 106 L CB -0.112 41.964 42.059 0.028 0.000 0.922 106 L HN 0.002 nan 8.230 nan 0.000 0.443 107 I N 0.964 121.538 120.570 0.007 0.000 2.452 107 I HA 0.025 4.195 4.170 -0.001 0.000 0.287 107 I C -0.448 175.695 176.117 0.044 0.000 1.079 107 I CA 0.378 61.660 61.300 -0.030 0.000 1.387 107 I CB 0.334 38.210 38.000 -0.206 0.000 1.404 107 I HN 0.059 nan 8.210 nan 0.000 0.522 108 D N 4.834 125.251 120.400 0.029 0.000 2.531 108 D HA 0.250 4.889 4.640 -0.001 0.000 0.244 108 D C -0.822 175.503 176.300 0.042 0.000 1.090 108 D CA -0.562 53.468 54.000 0.051 0.000 0.989 108 D CB 1.338 42.162 40.800 0.040 0.000 1.433 108 D HN 0.313 nan 8.370 nan 0.000 0.492 109 D N 1.349 121.780 120.400 0.051 0.000 2.601 109 D HA 0.033 4.673 4.640 -0.001 0.000 0.229 109 D C 0.693 177.014 176.300 0.035 0.000 1.140 109 D CA 0.925 54.951 54.000 0.043 0.000 0.862 109 D CB 0.177 41.002 40.800 0.042 0.000 1.192 109 D HN 0.251 nan 8.370 nan 0.000 0.480 113 I N 1.701 122.367 120.570 0.161 0.000 2.447 113 I HA 0.397 4.567 4.170 -0.001 0.000 0.287 113 I C 0.393 176.769 176.117 0.431 0.000 1.023 113 I CA -0.739 60.677 61.300 0.192 0.000 1.083 113 I CB 2.135 40.191 38.000 0.093 0.000 1.245 113 I HN 0.656 nan 8.210 nan 0.000 0.434 114 G N 5.142 114.159 108.800 0.362 0.000 2.367 114 G HA2 0.667 4.626 3.960 -0.001 0.000 0.314 114 G HA3 0.667 4.626 3.960 -0.001 0.000 0.314 114 G C -1.316 173.804 174.900 0.367 0.000 1.130 114 G CA -0.153 45.196 45.100 0.415 0.000 0.864 114 G HN 0.285 nan 8.290 nan 0.000 0.486 115 F N 0.344 120.432 119.950 0.228 0.000 2.546 115 F HA 0.620 5.147 4.527 -0.001 0.000 0.320 115 F C 0.797 176.697 175.800 0.166 0.000 1.076 115 F CA -0.508 57.589 58.000 0.161 0.000 0.928 115 F CB 2.603 41.692 39.000 0.149 0.000 1.189 115 F HN 0.530 nan 8.300 nan 0.000 0.465 116 S N 2.630 118.442 115.700 0.188 0.000 2.397 116 S HA 0.509 4.978 4.470 -0.001 0.000 0.261 116 S C -1.115 173.680 174.600 0.324 0.000 1.151 116 S CA -0.443 57.904 58.200 0.246 0.000 1.022 116 S CB 0.418 63.688 63.200 0.116 0.000 1.187 116 S HN 0.604 nan 8.310 nan 0.000 0.473 117 W N -0.330 121.028 121.300 0.096 0.000 2.929 117 W HA 0.652 5.311 4.660 -0.001 0.000 0.345 117 W C -0.193 176.357 176.519 0.052 0.000 1.151 117 W CA -0.423 56.971 57.345 0.082 0.000 1.111 117 W CB 0.071 29.544 29.460 0.022 0.000 1.449 117 W HN 1.166 nan 8.180 nan 0.000 0.572 118 G N 0.729 109.581 108.800 0.086 0.000 2.479 118 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.686 118 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.686 118 G C 0.121 174.697 174.900 -0.540 0.000 1.295 118 G CA -0.108 44.812 45.100 -0.299 0.000 0.922 118 G HN 0.896 nan 8.290 nan 0.000 0.582 119 K N -0.212 119.675 120.400 -0.855 0.000 2.026 119 K HA -0.056 4.264 4.320 -0.001 0.000 0.208 119 K C 2.667 178.953 176.600 -0.523 0.000 1.048 119 K CA 2.229 57.822 56.287 -1.157 0.000 0.929 119 K CB -0.469 31.573 32.500 -0.763 0.000 0.713 119 K HN 0.412 nan 8.250 nan 0.000 0.439 120 S N 1.273 116.777 115.700 -0.327 0.000 2.387 120 S HA -0.124 4.345 4.470 -0.001 0.000 0.230 120 S C 1.831 176.366 174.600 -0.108 0.000 1.035 120 S CA 1.250 59.359 58.200 -0.152 0.000 1.014 120 S CB -0.190 62.938 63.200 -0.120 0.000 0.836 120 S HN 0.279 nan 8.310 nan 0.000 0.466 121 L N 0.461 121.606 121.223 -0.130 0.000 2.072 121 L HA -0.036 4.304 4.340 -0.001 0.000 0.205 121 L C 2.713 179.621 176.870 0.063 0.000 1.079 121 L CA 1.122 55.969 54.840 0.011 0.000 0.752 121 L CB -0.745 41.362 42.059 0.080 0.000 0.906 121 L HN 0.341 nan 8.230 nan 0.000 0.436 122 S N 0.468 116.158 115.700 -0.017 0.000 2.370 122 S HA -0.184 4.286 4.470 -0.001 0.000 0.226 122 S C 1.785 176.424 174.600 0.066 0.000 1.033 122 S CA 1.676 59.917 58.200 0.070 0.000 1.011 122 S CB -0.208 63.078 63.200 0.144 0.000 0.852 122 S HN 0.429 nan 8.310 nan 0.000 0.457 123 N N 1.603 120.306 118.700 0.005 0.000 2.166 123 N HA -0.068 4.671 4.740 -0.001 0.000 0.186 123 N C 1.723 177.264 175.510 0.052 0.000 1.019 123 N CA 1.487 54.558 53.050 0.036 0.000 0.856 123 N CB -0.694 37.802 38.487 0.016 0.000 0.993 123 N HN 0.592 nan 8.380 nan 0.000 0.426 124 L N -0.762 120.494 121.223 0.056 0.000 2.095 124 L HA 0.118 4.457 4.340 -0.001 0.000 0.204 124 L C 1.879 178.810 176.870 0.101 0.000 1.080 124 L CA 1.202 56.086 54.840 0.073 0.000 0.759 124 L CB -1.019 41.079 42.059 0.065 0.000 0.914 124 L HN -0.175 nan 8.230 nan 0.000 0.439 125 V N 0.984 120.968 119.914 0.117 0.000 2.332 125 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 125 V C 2.414 178.546 176.094 0.064 0.000 1.055 125 V CA 2.103 64.462 62.300 0.098 0.000 1.038 125 V CB -0.983 30.875 31.823 0.059 0.000 0.651 125 V HN 0.469 nan 8.190 nan 0.000 0.450 126 D N 0.033 120.472 120.400 0.065 0.000 2.149 126 D HA -0.133 4.507 4.640 -0.001 0.000 0.198 126 D C 1.968 178.294 176.300 0.044 0.000 0.990 126 D CA 1.343 55.373 54.000 0.051 0.000 0.839 126 D CB -0.139 40.700 40.800 0.065 0.000 0.948 126 D HN 0.385 nan 8.370 nan 0.000 0.460 127 L N 0.116 121.375 121.223 0.059 0.000 2.416 127 L HA 0.189 4.529 4.340 -0.001 0.000 0.216 127 L C 1.313 178.232 176.870 0.081 0.000 1.098 127 L CA -0.251 54.627 54.840 0.063 0.000 0.840 127 L CB 0.273 42.370 42.059 0.063 0.000 0.981 127 L HN -0.010 nan 8.230 nan 0.000 0.462 128 I N 0.188 120.819 120.570 0.101 0.000 2.692 128 I HA -0.075 4.094 4.170 -0.001 0.000 0.284 128 I C 0.523 176.698 176.117 0.097 0.000 1.159 128 I CA 0.012 61.403 61.300 0.152 0.000 1.423 128 I CB 0.570 38.719 38.000 0.248 0.000 1.380 128 I HN 0.113 nan 8.210 nan 0.000 0.580 129 H N 6.405 125.502 119.070 0.045 0.000 2.525 129 H HA 0.175 4.731 4.556 -0.001 0.000 0.339 129 H C -0.004 175.216 175.328 -0.181 0.000 1.109 129 H CA -0.434 55.590 56.048 -0.041 0.000 1.352 129 H CB 1.249 31.006 29.762 -0.009 0.000 1.461 129 H HN 0.760 nan 8.280 nan 0.000 0.533 130 S N 4.201 119.474 115.700 -0.711 0.000 2.569 130 S HA 0.095 4.564 4.470 -0.001 0.000 0.274 130 S C 0.090 174.491 174.600 -0.330 0.000 1.353 130 S CA -0.291 57.501 58.200 -0.679 0.000 1.023 130 S CB 1.195 64.076 63.200 -0.532 0.000 0.876 130 S HN 0.720 nan 8.310 nan 0.000 0.540 131 K N 0.314 120.479 120.400 -0.390 0.000 2.543 131 K HA 0.291 4.610 4.320 -0.001 0.000 0.255 131 K C -1.393 175.235 176.600 0.046 0.000 0.934 131 K CA -0.483 55.793 56.287 -0.017 0.000 0.810 131 K CB 1.846 34.465 32.500 0.199 0.000 1.315 131 K HN 0.645 nan 8.250 nan 0.000 0.433 132 S N 2.766 118.509 115.700 0.071 0.000 3.072 132 S HA 0.166 4.635 4.470 -0.001 0.000 0.306 132 S C -0.030 174.629 174.600 0.097 0.000 1.207 132 S CA -0.706 57.535 58.200 0.067 0.000 1.008 132 S CB -0.471 62.743 63.200 0.024 0.000 1.390 132 S HN 0.382 nan 8.310 nan 0.000 0.523 133 V N 1.656 121.660 119.914 0.150 0.000 2.769 133 V HA 0.659 4.779 4.120 -0.001 0.000 0.312 133 V C -0.157 175.994 176.094 0.095 0.000 1.058 133 V CA -1.435 60.945 62.300 0.135 0.000 0.952 133 V CB 1.378 33.316 31.823 0.191 0.000 1.019 133 V HN 0.528 nan 8.190 nan 0.000 0.445 134 R N 1.629 122.165 120.500 0.059 0.000 2.532 134 R HA 0.506 4.845 4.340 -0.001 0.000 0.295 134 R C 0.272 176.583 176.300 0.019 0.000 0.968 134 R CA -0.433 55.686 56.100 0.032 0.000 0.916 134 R CB 0.586 30.902 30.300 0.026 0.000 1.124 134 R HN 0.982 nan 8.270 nan 0.000 0.463 135 N N 0.132 118.821 118.700 -0.018 0.000 2.747 135 N HA -0.158 4.582 4.740 -0.001 0.000 0.249 135 N C -1.354 174.118 175.510 -0.063 0.000 1.107 135 N CA 0.475 53.506 53.050 -0.032 0.000 0.707 135 N CB -0.607 37.925 38.487 0.075 0.000 1.054 135 N HN 0.287 nan 8.380 nan 0.000 0.555 136 V N 1.416 121.229 119.914 -0.168 0.000 2.567 136 V HA 0.370 4.490 4.120 -0.001 0.000 0.289 136 V C 0.483 176.272 176.094 -0.509 0.000 1.049 136 V CA -0.323 61.840 62.300 -0.229 0.000 0.969 136 V CB 1.461 33.145 31.823 -0.232 0.000 0.995 136 V HN 0.277 nan 8.190 nan 0.000 0.471 137 H N 3.642 122.467 119.070 -0.408 0.000 2.667 137 H HA 0.465 5.020 4.556 -0.001 0.000 0.353 137 H C -1.393 173.505 175.328 -0.716 0.000 1.072 137 H CA -0.353 55.425 56.048 -0.450 0.000 1.214 137 H CB 1.931 31.551 29.762 -0.237 0.000 1.600 137 H HN 0.470 nan 8.280 nan 0.000 0.527 138 F N 2.019 121.751 119.950 -0.363 0.000 2.480 138 F HA 0.390 4.917 4.527 -0.001 0.000 0.329 138 F C -0.542 174.926 175.800 -0.554 0.000 1.091 138 F CA -0.605 57.233 58.000 -0.269 0.000 0.972 138 F CB 1.366 40.237 39.000 -0.215 0.000 1.150 138 F HN 0.400 nan 8.300 nan 0.000 0.467 139 Y N 1.859 122.304 120.300 0.241 0.000 2.545 139 Y HA 0.469 5.019 4.550 -0.001 0.000 0.348 139 Y C -2.521 173.546 175.900 0.279 0.000 1.002 139 Y CA -2.702 55.498 58.100 0.166 0.000 1.039 139 Y CB 1.957 40.505 38.460 0.147 0.000 1.271 139 Y HN 0.274 nan 8.280 nan 0.000 0.467 140 P HA 0.264 nan 4.420 nan 0.000 0.290 140 P C -0.111 177.566 177.300 0.629 0.000 1.276 140 P CA -0.234 63.146 63.100 0.467 0.000 0.808 140 P CB 1.641 33.586 31.700 0.408 0.000 0.966 141 L N 1.538 123.031 121.223 0.450 0.000 2.307 141 L HA 0.319 4.659 4.340 -0.001 0.000 0.211 141 L C 1.076 178.027 176.870 0.135 0.000 1.099 141 L CA 0.778 55.752 54.840 0.223 0.000 0.816 141 L CB -0.114 41.983 42.059 0.063 0.000 0.952 141 L HN 0.497 nan 8.230 nan 0.000 0.455 142 A N -0.951 122.038 122.820 0.281 0.000 2.586 142 A HA 0.564 4.884 4.320 -0.001 0.000 0.296 142 A C -0.460 177.268 177.584 0.241 0.000 1.040 142 A CA -0.086 52.098 52.037 0.246 0.000 0.701 142 A CB 0.037 19.147 19.000 0.183 0.000 1.277 142 A HN 0.029 nan 8.150 nan 0.000 0.413 143 G N 0.130 109.034 108.800 0.174 0.000 2.507 143 G HA2 0.596 4.556 3.960 -0.001 0.000 0.271 143 G HA3 0.596 4.556 3.960 -0.001 0.000 0.271 143 G C 0.512 175.297 174.900 -0.192 0.000 1.189 143 G CA 0.298 45.411 45.100 0.023 0.000 0.859 143 G HN 1.447 nan 8.290 nan 0.000 0.542 144 G N 0.329 108.846 108.800 -0.473 0.000 2.531 144 G HA2 0.686 4.645 3.960 -0.001 0.000 0.281 144 G HA3 0.686 4.645 3.960 -0.001 0.000 0.281 144 G C -2.111 172.245 174.900 -0.907 0.000 1.382 144 G CA -0.933 43.490 45.100 -1.129 0.000 1.045 144 G HN 0.615 nan 8.290 nan 0.000 0.533 145 P HA 0.166 nan 4.420 nan 0.000 0.289 145 P C 0.820 177.784 177.300 -0.559 0.000 1.299 145 P CA -0.081 62.430 63.100 -0.982 0.000 0.766 145 P CB 1.111 31.911 31.700 -1.499 0.000 1.226 146 S N -1.064 114.383 115.700 -0.423 0.000 2.395 146 S HA -0.106 4.363 4.470 -0.001 0.000 0.225 146 S C 0.928 175.246 174.600 -0.470 0.000 1.027 146 S CA 1.054 59.002 58.200 -0.420 0.000 0.965 146 S CB -1.045 61.852 63.200 -0.505 0.000 0.812 146 S HN 0.578 nan 8.310 nan 0.000 0.482 147 H N 1.299 120.291 119.070 -0.130 0.000 2.467 147 H HA 0.485 5.041 4.556 -0.001 0.000 0.275 147 H C 0.317 175.635 175.328 -0.017 0.000 1.131 147 H CA -0.627 55.379 56.048 -0.070 0.000 0.989 147 H CB 0.012 29.732 29.762 -0.070 0.000 1.696 147 H HN 0.518 nan 8.280 nan 0.000 0.574 148 I N -2.749 117.863 120.570 0.070 0.000 2.886 148 I HA 0.201 4.371 4.170 -0.001 0.000 0.299 148 I C 0.418 176.645 176.117 0.184 0.000 1.044 148 I CA -0.682 60.736 61.300 0.196 0.000 1.310 148 I CB 0.933 39.092 38.000 0.264 0.000 1.441 148 I HN 0.159 nan 8.210 nan 0.000 0.578 149 H N 2.600 121.656 119.070 -0.022 0.000 3.034 149 H HA 0.001 4.557 4.556 -0.001 0.000 0.324 149 H C 1.130 176.419 175.328 -0.066 0.000 1.015 149 H CA 0.349 56.276 56.048 -0.200 0.000 1.429 149 H CB 1.295 30.628 29.762 -0.715 0.000 1.429 149 H HN 0.899 nan 8.280 nan 0.000 0.585 150 A N 4.873 127.697 122.820 0.007 0.000 1.997 150 A HA -0.215 4.105 4.320 -0.001 0.000 0.221 150 A C 2.298 179.965 177.584 0.137 0.000 1.172 150 A CA 1.343 53.412 52.037 0.053 0.000 0.645 150 A CB -0.191 18.793 19.000 -0.026 0.000 0.813 150 A HN 0.584 nan 8.150 nan 0.000 0.454 151 K N -1.237 119.220 120.400 0.095 0.000 2.209 151 K HA -0.112 4.207 4.320 -0.001 0.000 0.204 151 K C 1.010 177.876 176.600 0.443 0.000 1.048 151 K CA 1.108 57.509 56.287 0.189 0.000 0.940 151 K CB -0.285 32.281 32.500 0.109 0.000 0.729 151 K HN 0.695 nan 8.250 nan 0.000 0.451 152 Y N -0.929 119.516 120.300 0.242 0.000 2.458 152 Y HA 0.091 4.641 4.550 -0.001 0.000 0.256 152 Y C 0.688 176.774 175.900 0.310 0.000 1.159 152 Y CA -1.069 57.182 58.100 0.253 0.000 1.261 152 Y CB -0.969 37.650 38.460 0.265 0.000 1.119 152 Y HN 0.087 nan 8.280 nan 0.000 0.524 153 H N -0.252 119.024 119.070 0.345 0.000 2.732 153 H HA 0.113 4.669 4.556 -0.001 0.000 0.351 153 H C 1.455 176.953 175.328 0.283 0.000 1.090 153 H CA 0.340 56.547 56.048 0.265 0.000 1.431 153 H CB 1.450 31.302 29.762 0.150 0.000 1.447 153 H HN -0.017 nan 8.280 nan 0.000 0.582 154 V N 4.030 123.894 119.914 -0.084 0.000 2.324 154 V HA -0.326 3.793 4.120 -0.001 0.000 0.250 154 V C 1.399 177.711 176.094 0.364 0.000 1.060 154 V CA 2.532 64.954 62.300 0.202 0.000 1.042 154 V CB -0.454 31.488 31.823 0.198 0.000 0.650 154 V HN 0.838 nan 8.190 nan 0.000 0.450 155 N N -0.282 118.809 118.700 0.653 0.000 2.188 155 N HA -0.108 4.631 4.740 -0.001 0.000 0.184 155 N C 1.816 177.604 175.510 0.462 0.000 1.018 155 N CA 1.848 55.282 53.050 0.641 0.000 0.858 155 N CB -0.742 38.039 38.487 0.490 0.000 0.989 155 N HN 0.530 nan 8.380 nan 0.000 0.426 156 T N 2.008 116.791 114.554 0.382 0.000 2.684 156 T HA -0.040 4.310 4.350 -0.001 0.000 0.267 156 T C 2.123 176.949 174.700 0.211 0.000 1.036 156 T CA 0.808 63.066 62.100 0.264 0.000 1.148 156 T CB -0.279 68.727 68.868 0.231 0.000 0.863 156 T HN 0.142 nan 8.240 nan 0.000 0.436 157 L N 0.134 121.456 121.223 0.165 0.000 2.017 157 L HA -0.034 4.306 4.340 -0.001 0.000 0.208 157 L C 2.527 179.230 176.870 -0.278 0.000 1.073 157 L CA 1.228 56.041 54.840 -0.044 0.000 0.745 157 L CB -0.633 41.431 42.059 0.007 0.000 0.894 157 L HN 0.241 nan 8.230 nan 0.000 0.432 158 I N -1.151 119.326 120.570 -0.155 0.000 2.163 158 I HA -0.377 3.792 4.170 -0.001 0.000 0.243 158 I C 2.624 178.631 176.117 -0.183 0.000 1.085 158 I CA 1.607 62.742 61.300 -0.275 0.000 1.347 158 I CB -0.415 37.557 38.000 -0.046 0.000 1.044 158 I HN 0.202 nan 8.210 nan 0.000 0.408 159 Y N 2.175 122.497 120.300 0.036 0.000 2.128 159 Y HA -0.201 4.349 4.550 -0.001 0.000 0.284 159 Y C 1.763 177.600 175.900 -0.104 0.000 1.154 159 Y CA 1.203 59.335 58.100 0.053 0.000 1.149 159 Y CB -0.277 38.258 38.460 0.124 0.000 0.976 159 Y HN 0.130 nan 8.280 nan 0.000 0.505 163 R N 1.622 121.822 120.500 -0.501 0.000 2.096 163 R HA 0.185 4.525 4.340 -0.001 0.000 0.235 163 R C 1.893 177.887 176.300 -0.510 0.000 1.127 163 R CA 1.586 57.362 56.100 -0.539 0.000 0.968 163 R CB -0.245 29.741 30.300 -0.523 0.000 0.861 163 R HN 0.469 nan 8.270 nan 0.000 0.440 164 K N -0.834 119.332 120.400 -0.390 0.000 2.314 164 K HA 0.040 4.359 4.320 -0.001 0.000 0.198 164 K C 0.639 176.836 176.600 -0.672 0.000 1.045 164 K CA 0.732 56.712 56.287 -0.512 0.000 0.988 164 K CB 0.413 32.609 32.500 -0.505 0.000 0.783 164 K HN 0.096 nan 8.250 nan 0.000 0.484 165 F N -0.342 119.575 119.950 -0.055 0.000 2.729 165 F HA 0.212 4.738 4.527 -0.001 0.000 0.315 165 F C -0.212 175.691 175.800 0.171 0.000 1.102 165 F CA -0.491 57.583 58.000 0.122 0.000 1.204 165 F CB 0.258 39.422 39.000 0.274 0.000 1.052 165 F HN 0.042 nan 8.300 nan 0.000 0.551 166 H N 0.371 119.515 119.070 0.122 0.000 2.527 166 H HA -0.147 4.409 4.556 -0.001 0.000 0.321 166 H C 0.823 176.204 175.328 0.089 0.000 1.092 166 H CA 0.690 56.776 56.048 0.063 0.000 1.118 166 H CB -1.015 28.758 29.762 0.018 0.000 1.536 166 H HN 0.469 nan 8.280 nan 0.000 0.407 167 G N 0.329 109.263 108.800 0.224 0.000 2.491 167 G HA2 0.400 4.360 3.960 -0.001 0.000 0.327 167 G HA3 0.400 4.360 3.960 -0.001 0.000 0.327 167 G C -0.335 174.588 174.900 0.039 0.000 1.189 167 G CA -0.648 44.533 45.100 0.136 0.000 0.956 167 G HN 0.297 nan 8.290 nan 0.000 0.491 168 E N -1.239 118.869 120.200 -0.154 0.000 2.277 168 E HA 0.440 4.789 4.350 -0.001 0.000 0.274 168 E C -0.888 175.623 176.600 -0.148 0.000 1.022 168 E CA -0.505 55.811 56.400 -0.140 0.000 0.853 168 E CB 1.086 30.649 29.700 -0.228 0.000 1.086 168 E HN 0.377 nan 8.360 nan 0.000 0.397 169 C N 2.496 121.693 119.300 -0.171 0.000 2.455 169 C HA 0.503 4.962 4.460 -0.001 0.000 0.320 169 C C -0.263 174.419 174.990 -0.513 0.000 1.226 169 C CA -0.591 58.184 59.018 -0.405 0.000 1.569 169 C CB 1.429 28.817 27.740 -0.588 0.000 2.200 169 C HN 0.643 nan 8.230 nan 0.000 0.491 170 T N 2.757 116.962 114.554 -0.582 0.000 2.823 170 T HA 0.653 5.003 4.350 -0.001 0.000 0.279 170 T C -0.660 173.776 174.700 -0.441 0.000 0.998 170 T CA 0.026 61.906 62.100 -0.367 0.000 0.994 170 T CB 0.635 69.411 68.868 -0.153 0.000 0.960 170 T HN 0.417 nan 8.240 nan 0.000 0.448 174 A N 0.728 123.696 122.820 0.246 0.000 2.340 174 A HA 0.597 4.916 4.320 -0.001 0.000 0.268 174 A C 0.088 177.766 177.584 0.156 0.000 1.100 174 A CA 0.141 52.290 52.037 0.186 0.000 0.803 174 A CB 0.118 19.231 19.000 0.190 0.000 1.043 174 A HN 0.157 nan 8.150 nan 0.000 0.488 175 T N 2.256 116.871 114.554 0.102 0.000 2.928 175 T HA 0.076 4.426 4.350 -0.001 0.000 0.305 175 T C 1.573 176.330 174.700 0.095 0.000 1.035 175 T CA 0.266 62.414 62.100 0.079 0.000 1.145 175 T CB 0.363 69.261 68.868 0.049 0.000 0.963 175 T HN 0.583 nan 8.240 nan 0.000 0.545 176 I N 4.492 125.121 120.570 0.098 0.000 2.226 176 I HA -0.037 4.133 4.170 -0.001 0.000 0.245 176 I C 0.464 176.659 176.117 0.130 0.000 1.100 176 I CA 1.531 62.914 61.300 0.137 0.000 1.374 176 I CB 0.193 38.290 38.000 0.163 0.000 1.057 176 I HN 0.375 nan 8.210 nan 0.000 0.413 177 V N 3.604 123.591 119.914 0.121 0.000 2.409 177 V HA 0.384 4.504 4.120 -0.001 0.000 0.291 177 V C -0.314 175.806 176.094 0.044 0.000 1.020 177 V CA -0.897 61.450 62.300 0.078 0.000 0.848 177 V CB 1.349 33.224 31.823 0.088 0.000 0.990 177 V HN 0.153 nan 8.190 nan 0.000 0.430 178 Q N 2.427 122.237 119.800 0.018 0.000 2.212 178 Q HA 0.373 4.713 4.340 -0.001 0.000 0.238 178 Q C 0.942 176.940 176.000 -0.003 0.000 0.955 178 Q CA -0.448 55.359 55.803 0.007 0.000 0.906 178 Q CB 1.616 30.351 28.738 -0.005 0.000 1.215 178 Q HN 0.734 nan 8.270 nan 0.000 0.478 179 E N 0.610 120.809 120.200 -0.001 0.000 2.118 179 E HA -0.214 4.136 4.350 -0.001 0.000 0.195 179 E C -0.002 176.590 176.600 -0.015 0.000 0.992 179 E CA 1.527 57.925 56.400 -0.004 0.000 0.804 179 E CB 0.100 29.801 29.700 0.002 0.000 0.741 179 E HN 0.641 nan 8.360 nan 0.000 0.458 180 N N -2.048 116.640 118.700 -0.020 0.000 3.020 180 N HA 0.059 4.798 4.740 -0.001 0.000 0.248 180 N C -0.176 175.313 175.510 -0.035 0.000 1.480 180 N CA -0.767 52.265 53.050 -0.029 0.000 0.874 180 N CB 0.784 39.258 38.487 -0.021 0.000 1.433 180 N HN -0.203 nan 8.380 nan 0.000 0.530 181 K N -0.329 120.045 120.400 -0.042 0.000 2.097 181 K HA 0.015 4.334 4.320 -0.001 0.000 0.206 181 K C 1.424 178.003 176.600 -0.035 0.000 1.049 181 K CA 1.139 57.400 56.287 -0.044 0.000 0.933 181 K CB -0.254 32.218 32.500 -0.047 0.000 0.717 181 K HN 0.558 nan 8.250 nan 0.000 0.442 182 L N 0.931 122.137 121.223 -0.027 0.000 2.017 182 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 182 L C 2.068 178.925 176.870 -0.022 0.000 1.073 182 L CA 1.245 56.072 54.840 -0.022 0.000 0.745 182 L CB -0.146 41.904 42.059 -0.014 0.000 0.894 182 L HN 0.241 nan 8.230 nan 0.000 0.432 183 L N -0.674 120.538 121.223 -0.019 0.000 2.046 183 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 183 L C 2.801 179.651 176.870 -0.032 0.000 1.077 183 L CA 1.135 55.966 54.840 -0.015 0.000 0.747 183 L CB -0.861 41.194 42.059 -0.007 0.000 0.896 183 L HN 0.366 nan 8.230 nan 0.000 0.432 184 A N -0.043 122.752 122.820 -0.042 0.000 1.877 184 A HA -0.242 4.078 4.320 -0.001 0.000 0.216 184 A C 1.925 179.455 177.584 -0.091 0.000 1.186 184 A CA 2.061 54.059 52.037 -0.065 0.000 0.620 184 A CB -0.570 18.398 19.000 -0.052 0.000 0.822 184 A HN 0.356 nan 8.150 nan 0.000 0.443 185 D N -0.330 120.030 120.400 -0.067 0.000 2.144 185 D HA -0.074 4.565 4.640 -0.001 0.000 0.199 185 D C 2.067 178.317 176.300 -0.083 0.000 0.984 185 D CA 1.344 55.302 54.000 -0.069 0.000 0.834 185 D CB -0.758 40.015 40.800 -0.044 0.000 0.955 185 D HN 0.442 nan 8.370 nan 0.000 0.465 186 G N 0.802 109.564 108.800 -0.064 0.000 2.469 186 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.219 186 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.219 186 G C 1.780 176.618 174.900 -0.102 0.000 1.150 186 G CA 0.505 45.574 45.100 -0.052 0.000 0.763 186 G HN 0.283 nan 8.290 nan 0.000 0.561 187 I N 0.072 120.554 120.570 -0.147 0.000 2.235 187 I HA -0.029 4.141 4.170 -0.001 0.000 0.241 187 I C 2.673 178.466 176.117 -0.539 0.000 1.085 187 I CA 0.536 61.657 61.300 -0.299 0.000 1.378 187 I CB -0.218 37.619 38.000 -0.271 0.000 1.076 187 I HN 0.090 nan 8.210 nan 0.000 0.415 188 L N -0.004 120.956 121.223 -0.437 0.000 2.131 188 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 188 L C 2.037 178.825 176.870 -0.137 0.000 1.092 188 L CA 1.399 56.022 54.840 -0.362 0.000 0.759 188 L CB -0.461 41.508 42.059 -0.151 0.000 0.903 188 L HN 0.337 nan 8.230 nan 0.000 0.435 189 Q N -0.405 119.316 119.800 -0.133 0.000 2.280 189 Q HA 0.065 4.404 4.340 -0.001 0.000 0.201 189 Q C 0.775 176.712 176.000 -0.105 0.000 0.890 189 Q CA -0.170 55.587 55.803 -0.077 0.000 0.947 189 Q CB 0.427 29.132 28.738 -0.055 0.000 1.081 189 Q HN 0.489 nan 8.270 nan 0.000 0.502 190 S N -0.507 115.069 115.700 -0.206 0.000 2.593 190 S HA 0.150 4.619 4.470 -0.001 0.000 0.269 190 S C 0.809 175.294 174.600 -0.191 0.000 1.334 190 S CA -0.654 57.386 58.200 -0.267 0.000 1.015 190 S CB 1.711 64.508 63.200 -0.672 0.000 0.912 190 S HN 0.264 nan 8.310 nan 0.000 0.541 191 R N 0.272 120.721 120.500 -0.085 0.000 2.096 191 R HA -0.113 4.226 4.340 -0.001 0.000 0.235 191 R C 2.146 178.451 176.300 0.009 0.000 1.127 191 R CA 1.915 58.006 56.100 -0.015 0.000 0.968 191 R CB -0.558 29.770 30.300 0.046 0.000 0.861 191 R HN 0.961 nan 8.270 nan 0.000 0.440 192 Y N -2.853 117.491 120.300 0.074 0.000 2.263 192 Y HA -0.078 4.472 4.550 -0.001 0.000 0.292 192 Y C 1.689 177.641 175.900 0.087 0.000 1.130 192 Y CA 0.690 58.835 58.100 0.074 0.000 1.179 192 Y CB -0.671 37.839 38.460 0.083 0.000 0.998 192 Y HN -0.038 nan 8.280 nan 0.000 0.532 193 F N 1.638 121.320 119.950 -0.446 0.000 2.710 193 F HA 0.086 4.613 4.527 -0.001 0.000 0.298 193 F C 2.238 177.902 175.800 -0.227 0.000 1.137 193 F CA 0.678 58.499 58.000 -0.297 0.000 1.444 193 F CB -0.111 38.608 39.000 -0.469 0.000 1.111 193 F HN 0.204 nan 8.300 nan 0.000 0.580 194 E N 0.523 120.664 120.200 -0.100 0.000 2.085 194 E HA -0.283 4.066 4.350 -0.001 0.000 0.194 194 E C 1.706 178.188 176.600 -0.198 0.000 0.994 194 E CA 2.068 58.403 56.400 -0.108 0.000 0.801 194 E CB -0.257 29.405 29.700 -0.063 0.000 0.743 194 E HN 0.573 nan 8.360 nan 0.000 0.453 195 N N 0.361 118.943 118.700 -0.197 0.000 2.061 195 N HA -0.192 4.548 4.740 -0.001 0.000 0.193 195 N C 1.987 177.286 175.510 -0.352 0.000 1.030 195 N CA 1.250 54.179 53.050 -0.201 0.000 0.856 195 N CB -0.137 38.278 38.487 -0.120 0.000 1.023 195 N HN 0.181 nan 8.380 nan 0.000 0.424 196 L N 1.468 122.351 121.223 -0.566 0.000 2.044 196 L HA -0.138 4.201 4.340 -0.001 0.000 0.205 196 L C 2.413 178.636 176.870 -1.077 0.000 1.075 196 L CA 1.328 55.644 54.840 -0.874 0.000 0.747 196 L CB -0.268 41.052 42.059 -1.232 0.000 0.903 196 L HN 0.158 nan 8.230 nan 0.000 0.435 197 K N 0.031 119.910 120.400 -0.867 0.000 2.074 197 K HA -0.246 4.074 4.320 -0.001 0.000 0.209 197 K C 1.758 178.242 176.600 -0.194 0.000 1.048 197 K CA 2.059 58.104 56.287 -0.403 0.000 0.926 197 K CB -0.018 32.460 32.500 -0.036 0.000 0.713 197 K HN 0.345 nan 8.250 nan 0.000 0.444 198 N N 0.196 118.767 118.700 -0.215 0.000 2.142 198 N HA -0.080 4.660 4.740 -0.001 0.000 0.186 198 N C 1.793 177.196 175.510 -0.178 0.000 1.023 198 N CA 1.313 54.279 53.050 -0.140 0.000 0.852 198 N CB -0.334 38.074 38.487 -0.131 0.000 0.998 198 N HN 0.117 nan 8.380 nan 0.000 0.424 199 S N 0.058 115.559 115.700 -0.332 0.000 2.382 199 S HA -0.096 4.374 4.470 -0.001 0.000 0.228 199 S C 1.360 175.807 174.600 -0.254 0.000 1.027 199 S CA 0.512 58.435 58.200 -0.461 0.000 0.991 199 S CB -0.236 62.403 63.200 -0.935 0.000 0.823 199 S HN 0.458 nan 8.310 nan 0.000 0.469 200 W N 2.173 123.331 121.300 -0.237 0.000 2.387 200 W HA 0.014 4.674 4.660 -0.001 0.000 0.272 200 W C 1.715 178.175 176.519 -0.098 0.000 1.224 200 W CA 0.516 57.782 57.345 -0.131 0.000 1.210 200 W CB -0.576 28.856 29.460 -0.046 0.000 1.125 200 W HN 0.396 nan 8.180 nan 0.000 0.572 201 K N -0.288 120.179 120.400 0.111 0.000 2.426 201 K HA -0.046 4.274 4.320 -0.001 0.000 0.193 201 K C 0.648 177.247 176.600 -0.001 0.000 1.028 201 K CA 0.992 57.309 56.287 0.049 0.000 1.047 201 K CB 0.006 32.527 32.500 0.035 0.000 0.821 201 K HN 0.017 nan 8.250 nan 0.000 0.513 202 D N 0.354 120.732 120.400 -0.036 0.000 2.865 202 D HA 0.041 4.680 4.640 -0.001 0.000 0.347 202 D C -0.271 175.991 176.300 -0.064 0.000 1.498 202 D CA -0.309 53.660 54.000 -0.052 0.000 0.787 202 D CB -0.304 40.458 40.800 -0.063 0.000 1.190 202 D HN -0.037 nan 8.370 nan 0.000 0.445 203 L N 0.561 121.758 121.223 -0.042 0.000 2.439 203 L HA 0.174 4.513 4.340 -0.001 0.000 0.269 203 L C 1.317 178.185 176.870 -0.002 0.000 1.179 203 L CA -0.154 54.674 54.840 -0.020 0.000 0.828 203 L CB 0.864 42.939 42.059 0.026 0.000 1.106 203 L HN -0.061 nan 8.230 nan 0.000 0.467 204 D N 1.938 122.344 120.400 0.010 0.000 2.201 204 D HA 0.192 4.832 4.640 -0.001 0.000 0.209 204 D C 0.367 176.674 176.300 0.011 0.000 0.961 204 D CA 1.300 55.305 54.000 0.008 0.000 0.861 204 D CB 0.748 41.552 40.800 0.007 0.000 0.997 204 D HN 0.284 nan 8.370 nan 0.000 0.486 205 I N 0.282 120.864 120.570 0.021 0.000 2.686 205 I HA 0.434 4.603 4.170 -0.001 0.000 0.295 205 I C -0.909 175.216 176.117 0.014 0.000 1.114 205 I CA -0.894 60.411 61.300 0.009 0.000 1.038 205 I CB 2.493 40.496 38.000 0.005 0.000 1.238 205 I HN -0.206 nan 8.210 nan 0.000 0.420 206 A N 5.397 128.199 122.820 -0.031 0.000 2.365 206 A HA 0.887 5.207 4.320 -0.001 0.000 0.318 206 A C -1.122 176.351 177.584 -0.185 0.000 1.091 206 A CA -0.548 51.449 52.037 -0.067 0.000 0.763 206 A CB 1.666 20.632 19.000 -0.057 0.000 1.248 206 A HN 0.401 nan 8.150 nan 0.000 0.442 207 V N 2.434 122.132 119.914 -0.359 0.000 2.483 207 V HA 0.647 4.766 4.120 -0.001 0.000 0.297 207 V C -0.290 175.527 176.094 -0.463 0.000 1.027 207 V CA -0.469 61.496 62.300 -0.558 0.000 0.855 207 V CB 1.030 32.172 31.823 -1.135 0.000 0.995 207 V HN 1.264 nan 8.190 nan 0.000 0.424 208 V N 1.759 121.498 119.914 -0.292 0.000 2.971 208 V HA 1.053 5.173 4.120 -0.001 0.000 0.309 208 V C 0.205 176.180 176.094 -0.198 0.000 1.130 208 V CA -0.205 61.971 62.300 -0.207 0.000 0.964 208 V CB 1.742 33.483 31.823 -0.136 0.000 1.029 208 V HN 0.895 nan 8.190 nan 0.000 0.427 209 G N 1.769 110.427 108.800 -0.237 0.000 2.535 209 G HA2 0.760 4.720 3.960 -0.001 0.000 0.303 209 G HA3 0.760 4.720 3.960 -0.001 0.000 0.303 209 G C -0.924 173.863 174.900 -0.189 0.000 1.237 209 G CA -0.871 44.081 45.100 -0.247 0.000 0.986 209 G HN 0.886 nan 8.290 nan 0.000 0.494 210 I N 0.198 120.680 120.570 -0.147 0.000 2.499 210 I HA 0.434 4.604 4.170 -0.001 0.000 0.288 210 I C 0.554 176.638 176.117 -0.054 0.000 1.048 210 I CA -0.688 60.583 61.300 -0.048 0.000 1.062 210 I CB 2.274 40.284 38.000 0.016 0.000 1.238 210 I HN 0.603 nan 8.210 nan 0.000 0.426 211 G N 3.348 112.144 108.800 -0.006 0.000 2.412 211 G HA2 0.551 4.511 3.960 -0.001 0.000 0.318 211 G HA3 0.551 4.511 3.960 -0.001 0.000 0.318 211 G C -1.053 173.902 174.900 0.093 0.000 1.146 211 G CA -0.342 44.799 45.100 0.069 0.000 0.882 211 G HN 0.690 nan 8.290 nan 0.000 0.501 212 D N -1.632 118.857 120.400 0.148 0.000 2.487 212 D HA 0.430 5.070 4.640 -0.001 0.000 0.262 212 D C -0.476 176.012 176.300 0.313 0.000 1.130 212 D CA -1.007 53.095 54.000 0.169 0.000 1.038 212 D CB 1.513 42.386 40.800 0.120 0.000 1.142 212 D HN 0.235 nan 8.370 nan 0.000 0.575 213 F N 0.037 120.042 119.950 0.092 0.000 2.805 213 F HA 0.231 4.757 4.527 -0.001 0.000 0.317 213 F C 0.391 176.253 175.800 0.103 0.000 1.146 213 F CA -0.519 57.558 58.000 0.128 0.000 1.265 213 F CB 0.346 39.402 39.000 0.092 0.000 0.992 213 F HN 0.463 nan 8.300 nan 0.000 0.511 214 S N -0.968 114.779 115.700 0.078 0.000 2.617 214 S HA 0.043 4.512 4.470 -0.001 0.000 0.259 214 S C 1.203 175.758 174.600 -0.074 0.000 1.301 214 S CA -0.024 58.177 58.200 0.002 0.000 0.984 214 S CB 0.706 63.926 63.200 0.032 0.000 0.954 214 S HN 0.546 nan 8.310 nan 0.000 0.572 215 N N 0.613 119.268 118.700 -0.074 0.000 2.094 215 N HA -0.147 4.593 4.740 -0.001 0.000 0.191 215 N C 1.780 177.280 175.510 -0.017 0.000 1.023 215 N CA 1.574 54.573 53.050 -0.086 0.000 0.857 215 N CB -0.175 38.269 38.487 -0.072 0.000 1.013 215 N HN 0.572 nan 8.380 nan 0.000 0.426 216 K N -0.589 119.820 120.400 0.014 0.000 2.155 216 K HA -0.024 4.295 4.320 -0.001 0.000 0.203 216 K C 2.020 178.719 176.600 0.165 0.000 1.052 216 K CA 0.991 57.313 56.287 0.059 0.000 0.948 216 K CB -0.111 32.401 32.500 0.020 0.000 0.728 216 K HN 0.266 nan 8.250 nan 0.000 0.448 217 G N 1.911 110.804 108.800 0.155 0.000 2.404 217 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.215 217 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.215 217 G C 1.352 176.490 174.900 0.396 0.000 1.174 217 G CA 0.490 45.756 45.100 0.277 0.000 0.780 217 G HN 0.211 nan 8.290 nan 0.000 0.537 218 K N -0.346 120.160 120.400 0.178 0.000 2.209 218 K HA -0.117 4.203 4.320 -0.001 0.000 0.204 218 K C 2.114 178.894 176.600 0.299 0.000 1.048 218 K CA 1.082 57.483 56.287 0.189 0.000 0.940 218 K CB -0.256 32.058 32.500 -0.311 0.000 0.729 218 K HN 0.464 nan 8.250 nan 0.000 0.451 219 H N 1.961 121.106 119.070 0.124 0.000 2.289 219 H HA -0.161 4.394 4.556 -0.001 0.000 0.294 219 H C 1.943 177.367 175.328 0.160 0.000 1.095 219 H CA 1.993 58.104 56.048 0.105 0.000 1.256 219 H CB 0.066 29.870 29.762 0.071 0.000 1.359 219 H HN 0.133 nan 8.280 nan 0.000 0.487 220 Q N -1.057 118.813 119.800 0.117 0.000 2.364 220 Q HA -0.178 4.161 4.340 -0.001 0.000 0.209 220 Q C 1.419 177.242 176.000 -0.295 0.000 0.977 220 Q CA 1.247 56.984 55.803 -0.109 0.000 0.885 220 Q CB -0.257 28.469 28.738 -0.021 0.000 0.941 220 Q HN 0.708 nan 8.270 nan 0.000 0.464 221 W N -0.566 120.839 121.300 0.175 0.000 3.220 221 W HA 0.137 4.797 4.660 -0.000 0.000 0.328 221 W C 1.368 178.051 176.519 0.273 0.000 1.205 221 W CA -0.589 56.892 57.345 0.227 0.000 1.773 221 W CB 0.168 29.834 29.460 0.343 0.000 1.086 221 W HN 0.036 nan 8.180 nan 0.000 0.622 222 L N 0.300 121.732 121.223 0.348 0.000 2.127 222 L HA -0.130 4.209 4.340 -0.001 0.000 0.211 222 L C 0.489 177.504 176.870 0.242 0.000 1.089 222 L CA 1.643 56.657 54.840 0.290 0.000 0.757 222 L CB -1.026 41.062 42.059 0.049 0.000 0.899 222 L HN -0.148 nan 8.230 nan 0.000 0.434 226 T N -3.328 111.192 114.554 -0.058 0.000 2.849 226 T HA 0.266 4.615 4.350 -0.001 0.000 0.284 226 T C 0.844 175.631 174.700 0.146 0.000 1.004 226 T CA -0.398 61.735 62.100 0.055 0.000 1.021 226 T CB 1.538 70.427 68.868 0.035 0.000 1.013 226 T HN 0.729 nan 8.240 nan 0.000 0.527 227 E N 0.870 121.187 120.200 0.195 0.000 2.086 227 E HA -0.234 4.115 4.350 -0.001 0.000 0.200 227 E C 1.654 178.352 176.600 0.163 0.000 1.012 227 E CA 2.087 58.620 56.400 0.221 0.000 0.812 227 E CB -0.230 29.541 29.700 0.119 0.000 0.743 227 E HN 0.784 nan 8.360 nan 0.000 0.453 228 D N 0.320 120.771 120.400 0.085 0.000 2.144 228 D HA -0.148 4.492 4.640 -0.001 0.000 0.199 228 D C 1.549 177.852 176.300 0.005 0.000 0.984 228 D CA 1.131 55.157 54.000 0.043 0.000 0.834 228 D CB -0.005 40.815 40.800 0.034 0.000 0.955 228 D HN 0.099 nan 8.370 nan 0.000 0.465 229 D N -0.237 120.153 120.400 -0.017 0.000 2.106 229 D HA -0.178 4.462 4.640 -0.001 0.000 0.191 229 D C 1.853 178.047 176.300 -0.177 0.000 0.997 229 D CA 0.867 54.807 54.000 -0.101 0.000 0.834 229 D CB -0.375 40.269 40.800 -0.259 0.000 0.956 229 D HN 0.237 nan 8.370 nan 0.000 0.448 230 F N 1.370 121.301 119.950 -0.033 0.000 2.134 230 F HA -0.094 4.433 4.527 -0.001 0.000 0.299 230 F C 2.423 178.210 175.800 -0.021 0.000 1.097 230 F CA 0.970 58.972 58.000 0.002 0.000 1.264 230 F CB -0.297 38.701 39.000 -0.004 0.000 1.001 230 F HN -0.122 nan 8.300 nan 0.000 0.479 231 K N -0.070 120.410 120.400 0.133 0.000 2.032 231 K HA -0.177 4.143 4.320 -0.001 0.000 0.209 231 K C 2.034 178.588 176.600 -0.076 0.000 1.048 231 K CA 1.518 57.823 56.287 0.031 0.000 0.927 231 K CB -0.205 32.301 32.500 0.009 0.000 0.712 231 K HN 0.168 nan 8.250 nan 0.000 0.441 232 E N 0.977 121.046 120.200 -0.219 0.000 2.072 232 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 232 E C 2.168 178.475 176.600 -0.488 0.000 0.985 232 E CA 0.859 56.968 56.400 -0.485 0.000 0.801 232 E CB -0.259 28.846 29.700 -0.993 0.000 0.750 232 E HN 0.293 nan 8.360 nan 0.000 0.452 233 L N 0.762 121.756 121.223 -0.381 0.000 2.042 233 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 233 L C 2.499 179.294 176.870 -0.124 0.000 1.076 233 L CA 1.466 56.129 54.840 -0.294 0.000 0.749 233 L CB -0.611 41.223 42.059 -0.374 0.000 0.893 233 L HN 0.123 nan 8.230 nan 0.000 0.432 234 T N -0.988 113.604 114.554 0.064 0.000 2.812 234 T HA -0.190 4.160 4.350 -0.001 0.000 0.264 234 T C 1.947 176.658 174.700 0.019 0.000 1.042 234 T CA 0.992 63.172 62.100 0.133 0.000 1.140 234 T CB -0.057 68.906 68.868 0.158 0.000 0.870 234 T HN 0.211 nan 8.240 nan 0.000 0.445 235 K N 1.302 121.676 120.400 -0.043 0.000 2.103 235 K HA -0.089 4.230 4.320 -0.001 0.000 0.207 235 K C 1.945 178.513 176.600 -0.054 0.000 1.048 235 K CA 1.395 57.649 56.287 -0.055 0.000 0.930 235 K CB -0.183 32.264 32.500 -0.089 0.000 0.716 235 K HN 0.392 nan 8.250 nan 0.000 0.444 236 V N -1.602 118.260 119.914 -0.086 0.000 3.620 236 V HA 0.164 4.284 4.120 -0.001 0.000 0.286 236 V C -0.172 175.900 176.094 -0.036 0.000 1.288 236 V CA -0.041 62.223 62.300 -0.059 0.000 1.178 236 V CB -0.919 30.864 31.823 -0.066 0.000 0.986 236 V HN 0.279 nan 8.190 nan 0.000 0.431 237 K N 0.123 120.510 120.400 -0.022 0.000 3.162 237 K HA -0.137 4.182 4.320 -0.001 0.000 0.268 237 K C 0.260 176.853 176.600 -0.012 0.000 1.062 237 K CA 0.850 57.144 56.287 0.012 0.000 0.769 237 K CB -2.350 30.164 32.500 0.024 0.000 1.274 237 K HN 0.673 nan 8.250 nan 0.000 0.478 238 T N 0.258 114.747 114.554 -0.108 0.000 2.928 238 T HA 0.159 4.509 4.350 -0.001 0.000 0.305 238 T C 1.636 176.262 174.700 -0.124 0.000 1.035 238 T CA 0.299 62.237 62.100 -0.269 0.000 1.145 238 T CB 1.208 69.601 68.868 -0.791 0.000 0.963 238 T HN 0.343 nan 8.240 nan 0.000 0.545 239 V N 0.283 120.144 119.914 -0.088 0.000 3.612 239 V HA 0.684 4.803 4.120 -0.001 0.000 0.268 239 V C 0.695 176.790 176.094 0.000 0.000 1.365 239 V CA 0.795 63.130 62.300 0.059 0.000 1.044 239 V CB -0.084 31.827 31.823 0.147 0.000 0.820 239 V HN 1.023 nan 8.190 nan 0.000 0.444 240 G N 0.840 109.400 108.800 -0.399 0.000 2.441 240 G HA2 0.591 4.550 3.960 -0.001 0.000 0.294 240 G HA3 0.591 4.550 3.960 -0.001 0.000 0.294 240 G C -2.009 172.155 174.900 -1.227 0.000 1.393 240 G CA 0.027 44.806 45.100 -0.535 0.000 0.796 240 G HN 0.717 nan 8.290 nan 0.000 0.494 241 E N -1.100 118.626 120.200 -0.790 0.000 2.383 241 E HA 0.802 5.152 4.350 -0.001 0.000 0.275 241 E C -1.510 174.979 176.600 -0.184 0.000 0.918 241 E CA -0.934 54.992 56.400 -0.790 0.000 0.764 241 E CB 2.215 31.217 29.700 -1.164 0.000 1.252 241 E HN 0.876 nan 8.360 nan 0.000 0.449 242 I N 1.651 122.203 120.570 -0.030 0.000 2.656 242 I HA 0.307 4.477 4.170 -0.001 0.000 0.292 242 I C -0.713 175.413 176.117 0.014 0.000 1.144 242 I CA -0.819 60.524 61.300 0.072 0.000 1.038 242 I CB 1.493 39.598 38.000 0.176 0.000 1.244 242 I HN 0.905 nan 8.210 nan 0.000 0.420 243 C N 4.686 124.018 119.300 0.054 0.000 4.274 243 C HA -0.223 4.237 4.460 -0.001 0.000 0.297 243 C C 1.501 176.535 174.990 0.073 0.000 1.446 243 C CA 0.379 59.440 59.018 0.072 0.000 2.016 243 C CB -3.550 24.164 27.740 -0.043 0.000 1.273 243 C HN 1.044 nan 8.230 nan 0.000 0.782 244 C N -1.411 117.960 119.300 0.119 0.000 4.417 244 C HA -0.167 4.292 4.460 -0.001 0.000 0.284 244 C C 0.764 175.555 174.990 -0.333 0.000 1.379 244 C CA 1.343 60.363 59.018 0.004 0.000 1.918 244 C CB -2.386 25.516 27.740 0.270 0.000 1.280 244 C HN 0.815 nan 8.230 nan 0.000 0.783 245 R N -0.786 119.497 120.500 -0.363 0.000 2.514 245 R HA 0.679 5.019 4.340 -0.001 0.000 0.301 245 R C -0.649 175.345 176.300 -0.511 0.000 0.962 245 R CA -0.360 55.560 56.100 -0.300 0.000 0.882 245 R CB 0.976 31.220 30.300 -0.094 0.000 1.143 245 R HN 0.237 nan 8.270 nan 0.000 0.452 246 F N 3.761 123.568 119.950 -0.238 0.000 2.420 246 F HA 0.430 4.957 4.527 -0.001 0.000 0.342 246 F C 0.049 175.687 175.800 -0.270 0.000 1.113 246 F CA -0.555 57.186 58.000 -0.431 0.000 1.059 246 F CB 0.846 39.552 39.000 -0.491 0.000 1.128 246 F HN 0.381 nan 8.300 nan 0.000 0.475 247 F N -0.240 119.681 119.950 -0.048 0.000 2.620 247 F HA 0.681 5.208 4.527 -0.001 0.000 0.320 247 F C -0.561 175.207 175.800 -0.052 0.000 1.069 247 F CA -1.456 56.515 58.000 -0.049 0.000 0.953 247 F CB 0.769 39.732 39.000 -0.061 0.000 1.322 247 F HN 0.415 nan 8.300 nan 0.000 0.479 248 D N -0.149 120.408 120.400 0.262 0.000 2.469 248 D HA 0.158 4.797 4.640 -0.001 0.000 0.278 248 D C 1.232 177.663 176.300 0.217 0.000 1.231 248 D CA -0.001 54.099 54.000 0.166 0.000 1.075 248 D CB 0.326 41.175 40.800 0.083 0.000 1.121 248 D HN 0.631 nan 8.370 nan 0.000 0.571 249 S N -1.558 114.216 115.700 0.124 0.000 2.507 249 S HA -0.106 4.363 4.470 -0.001 0.000 0.235 249 S C 1.118 175.748 174.600 0.051 0.000 0.988 249 S CA 0.571 58.831 58.200 0.100 0.000 0.944 249 S CB -0.436 62.806 63.200 0.070 0.000 0.762 249 S HN 0.495 nan 8.310 nan 0.000 0.526 250 K N 0.244 120.663 120.400 0.032 0.000 2.358 250 K HA 0.318 4.637 4.320 -0.001 0.000 0.200 250 K C 0.940 177.493 176.600 -0.078 0.000 1.030 250 K CA 0.303 56.581 56.287 -0.015 0.000 1.097 250 K CB 0.425 32.924 32.500 -0.001 0.000 0.862 250 K HN 0.460 nan 8.250 nan 0.000 0.534 251 G N 2.132 110.866 108.800 -0.111 0.000 2.147 251 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.244 251 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.244 251 G C -0.332 174.482 174.900 -0.143 0.000 1.005 251 G CA 0.078 44.972 45.100 -0.342 0.000 0.713 251 G HN 0.044 nan 8.290 nan 0.000 0.515 252 K N 0.687 121.092 120.400 0.008 0.000 2.172 252 K HA 0.477 4.796 4.320 -0.001 0.000 0.276 252 K C 0.372 177.038 176.600 0.111 0.000 1.013 252 K CA -0.864 55.446 56.287 0.038 0.000 0.913 252 K CB 1.227 33.741 32.500 0.022 0.000 1.055 252 K HN 0.354 nan 8.250 nan 0.000 0.461 253 E N 3.118 123.370 120.200 0.086 0.000 1.865 253 E HA -0.002 4.348 4.350 -0.001 0.000 0.269 253 E C 0.376 177.015 176.600 0.064 0.000 1.177 253 E CA -0.118 56.336 56.400 0.089 0.000 0.932 253 E CB 0.364 30.097 29.700 0.055 0.000 1.066 253 E HN 0.394 nan 8.360 nan 0.000 0.405 254 V N 5.547 125.508 119.914 0.078 0.000 2.599 254 V HA -0.045 4.075 4.120 -0.001 0.000 0.245 254 V C 0.404 176.569 176.094 0.119 0.000 1.046 254 V CA 0.736 63.080 62.300 0.073 0.000 1.065 254 V CB -0.086 31.769 31.823 0.054 0.000 0.703 254 V HN 0.684 nan 8.190 nan 0.000 0.464 255 Y N 1.849 122.121 120.300 -0.046 0.000 2.627 255 Y HA 0.213 4.762 4.550 -0.001 0.000 0.347 255 Y C 1.588 177.459 175.900 -0.049 0.000 1.099 255 Y CA 0.044 58.107 58.100 -0.061 0.000 1.408 255 Y CB 0.482 38.878 38.460 -0.106 0.000 1.247 255 Y HN 0.442 nan 8.280 nan 0.000 0.506 256 E N 3.614 123.758 120.200 -0.093 0.000 2.110 256 E HA -0.303 4.047 4.350 -0.001 0.000 0.193 256 E C 1.792 178.197 176.600 -0.325 0.000 0.988 256 E CA 1.141 57.443 56.400 -0.165 0.000 0.804 256 E CB -0.018 29.642 29.700 -0.068 0.000 0.745 256 E HN 0.829 nan 8.360 nan 0.000 0.458 257 N N 0.724 119.106 118.700 -0.530 0.000 2.061 257 N HA -0.206 4.534 4.740 -0.001 0.000 0.193 257 N C 2.054 177.237 175.510 -0.546 0.000 1.030 257 N CA 1.279 54.014 53.050 -0.524 0.000 0.856 257 N CB -0.145 38.052 38.487 -0.484 0.000 1.023 257 N HN 0.238 nan 8.380 nan 0.000 0.424 258 L N 1.807 122.518 121.223 -0.855 0.000 2.131 258 L HA -0.058 4.281 4.340 -0.001 0.000 0.206 258 L C 2.641 179.365 176.870 -0.243 0.000 1.087 258 L CA 1.472 56.047 54.840 -0.443 0.000 0.767 258 L CB -1.016 40.815 42.059 -0.381 0.000 0.917 258 L HN 0.243 nan 8.230 nan 0.000 0.441 259 Q N -0.095 119.565 119.800 -0.233 0.000 2.096 259 Q HA -0.283 4.056 4.340 -0.001 0.000 0.208 259 Q C 1.701 177.642 176.000 -0.099 0.000 0.993 259 Q CA 2.458 58.191 55.803 -0.118 0.000 0.862 259 Q CB -0.225 28.454 28.738 -0.098 0.000 0.915 259 Q HN 0.681 nan 8.270 nan 0.000 0.416 260 E N -0.569 119.557 120.200 -0.123 0.000 2.482 260 E HA -0.068 4.282 4.350 -0.001 0.000 0.196 260 E C 1.419 177.973 176.600 -0.076 0.000 1.047 260 E CA 0.173 56.521 56.400 -0.087 0.000 0.869 260 E CB 0.230 29.877 29.700 -0.089 0.000 0.836 260 E HN 0.292 nan 8.360 nan 0.000 0.520 261 R N 0.089 120.537 120.500 -0.087 0.000 2.397 261 R HA 0.115 4.454 4.340 -0.001 0.000 0.241 261 R C 0.035 176.316 176.300 -0.031 0.000 0.914 261 R CA 0.166 56.228 56.100 -0.064 0.000 1.071 261 R CB 0.905 31.158 30.300 -0.077 0.000 1.116 261 R HN -0.110 nan 8.270 nan 0.000 0.524 262 T N 1.400 115.939 114.554 -0.025 0.000 2.795 262 T HA 0.314 4.664 4.350 -0.001 0.000 0.282 262 T C -0.022 174.701 174.700 0.039 0.000 0.980 262 T CA -0.346 61.762 62.100 0.013 0.000 1.012 262 T CB 1.621 70.492 68.868 0.004 0.000 0.936 262 T HN -0.061 nan 8.240 nan 0.000 0.457 263 I N 3.734 124.355 120.570 0.086 0.000 2.243 263 I HA 0.532 4.702 4.170 -0.001 0.000 0.289 263 I C 0.467 176.744 176.117 0.267 0.000 1.140 263 I CA -0.329 61.068 61.300 0.162 0.000 1.289 263 I CB -1.216 36.865 38.000 0.135 0.000 1.498 263 I HN 0.688 nan 8.210 nan 0.000 0.561 264 A N 5.253 128.140 122.820 0.113 0.000 2.609 264 A HA 0.600 4.920 4.320 -0.001 0.000 0.291 264 A C -0.425 176.652 177.584 -0.846 0.000 1.096 264 A CA -0.670 51.230 52.037 -0.229 0.000 0.684 264 A CB 1.274 20.203 19.000 -0.119 0.000 1.282 264 A HN 0.402 nan 8.150 nan 0.000 0.412 265 I N 1.776 121.428 120.570 -1.530 0.000 2.880 265 I HA 0.099 4.269 4.170 -0.001 0.000 0.296 265 I C 1.129 176.945 176.117 -0.502 0.000 1.220 265 I CA 0.569 61.096 61.300 -1.289 0.000 1.435 265 I CB 0.760 38.076 38.000 -1.140 0.000 1.339 265 I HN 0.856 nan 8.210 nan 0.000 0.583 266 S N 6.862 122.397 115.700 -0.275 0.000 2.593 266 S HA 0.165 4.634 4.470 -0.001 0.000 0.269 266 S C 1.127 175.652 174.600 -0.125 0.000 1.334 266 S CA -0.753 57.365 58.200 -0.137 0.000 1.015 266 S CB 1.299 64.466 63.200 -0.056 0.000 0.912 266 S HN 0.685 nan 8.310 nan 0.000 0.541 267 L N 0.382 121.553 121.223 -0.086 0.000 2.083 267 L HA -0.114 4.225 4.340 -0.001 0.000 0.209 267 L C 2.904 179.734 176.870 -0.066 0.000 1.083 267 L CA 1.913 56.709 54.840 -0.073 0.000 0.752 267 L CB -0.820 41.208 42.059 -0.051 0.000 0.899 267 L HN 0.843 nan 8.230 nan 0.000 0.433 268 E N 0.791 120.961 120.200 -0.051 0.000 2.070 268 E HA -0.252 4.098 4.350 -0.001 0.000 0.197 268 E C 1.734 178.313 176.600 -0.036 0.000 1.004 268 E CA 1.861 58.238 56.400 -0.038 0.000 0.805 268 E CB -0.047 29.639 29.700 -0.024 0.000 0.744 268 E HN 0.368 nan 8.360 nan 0.000 0.451 269 D N -0.377 119.999 120.400 -0.039 0.000 2.123 269 D HA -0.118 4.521 4.640 -0.001 0.000 0.200 269 D C 2.025 178.295 176.300 -0.051 0.000 0.976 269 D CA 0.866 54.848 54.000 -0.030 0.000 0.831 269 D CB -0.413 40.383 40.800 -0.007 0.000 0.974 269 D HN 0.214 nan 8.370 nan 0.000 0.469 270 L N 1.881 123.053 121.223 -0.085 0.000 2.013 270 L HA -0.201 4.139 4.340 -0.001 0.000 0.212 270 L C 1.974 178.807 176.870 -0.063 0.000 1.073 270 L CA 1.910 56.698 54.840 -0.086 0.000 0.753 270 L CB -0.526 41.470 42.059 -0.105 0.000 0.890 270 L HN 0.004 nan 8.230 nan 0.000 0.432 271 K N -1.894 118.469 120.400 -0.061 0.000 2.525 271 K HA -0.034 4.286 4.320 -0.001 0.000 0.192 271 K C 0.889 177.465 176.600 -0.040 0.000 1.029 271 K CA 1.016 57.270 56.287 -0.055 0.000 1.029 271 K CB -0.337 32.126 32.500 -0.063 0.000 0.814 271 K HN 0.427 nan 8.250 nan 0.000 0.503 272 N N 0.902 119.582 118.700 -0.034 0.000 2.205 272 N HA 0.176 4.915 4.740 -0.001 0.000 0.201 272 N C -0.100 175.399 175.510 -0.019 0.000 1.128 272 N CA -0.147 52.889 53.050 -0.024 0.000 0.867 272 N CB 0.573 39.048 38.487 -0.019 0.000 0.996 272 N HN 0.165 nan 8.380 nan 0.000 0.503 273 I N 2.464 123.021 120.570 -0.021 0.000 2.683 273 I HA -0.007 4.162 4.170 -0.001 0.000 0.286 273 I C -1.069 175.042 176.117 -0.010 0.000 1.175 273 I CA -1.186 60.106 61.300 -0.014 0.000 1.429 273 I CB 0.804 38.795 38.000 -0.016 0.000 1.371 273 I HN -0.168 nan 8.210 nan 0.000 0.569 274 P HA -0.149 nan 4.420 nan 0.000 0.215 274 P C -0.197 177.107 177.300 0.007 0.000 1.153 274 P CA 1.401 64.501 63.100 -0.000 0.000 0.853 274 P CB 0.192 31.893 31.700 0.002 0.000 0.788 275 Q N -0.495 119.312 119.800 0.011 0.000 2.320 275 Q HA 0.362 4.701 4.340 -0.001 0.000 0.268 275 Q C -0.778 175.227 176.000 0.008 0.000 1.023 275 Q CA -0.254 55.566 55.803 0.028 0.000 0.744 275 Q CB 1.797 30.560 28.738 0.042 0.000 1.246 275 Q HN 0.063 nan 8.270 nan 0.000 0.462 276 S N 1.890 117.596 115.700 0.011 0.000 2.596 276 S HA 0.650 5.120 4.470 -0.001 0.000 0.318 276 S C -0.558 174.025 174.600 -0.029 0.000 1.097 276 S CA -0.835 57.348 58.200 -0.028 0.000 1.080 276 S CB 1.335 64.513 63.200 -0.037 0.000 0.991 276 S HN 0.423 nan 8.310 nan 0.000 0.471 277 L N 3.464 124.626 121.223 -0.102 0.000 2.298 277 L HA 0.848 5.187 4.340 -0.001 0.000 0.284 277 L C -0.287 176.485 176.870 -0.163 0.000 1.013 277 L CA -0.528 54.209 54.840 -0.171 0.000 0.824 277 L CB 0.902 42.789 42.059 -0.286 0.000 1.221 277 L HN 0.932 nan 8.230 nan 0.000 0.418 278 A N 5.069 127.820 122.820 -0.115 0.000 2.317 278 A HA 0.783 5.102 4.320 -0.001 0.000 0.327 278 A C -1.099 176.432 177.584 -0.089 0.000 1.178 278 A CA -0.552 51.422 52.037 -0.105 0.000 0.817 278 A CB 1.297 20.253 19.000 -0.073 0.000 1.189 278 A HN 0.531 nan 8.150 nan 0.000 0.489 279 V N 1.477 121.338 119.914 -0.089 0.000 2.378 279 V HA 0.770 4.890 4.120 -0.001 0.000 0.288 279 V C 0.170 176.263 176.094 -0.002 0.000 1.016 279 V CA 0.162 62.440 62.300 -0.036 0.000 0.840 279 V CB 0.865 32.661 31.823 -0.044 0.000 0.994 279 V HN 1.443 nan 8.190 nan 0.000 0.431 280 A N 5.343 128.204 122.820 0.070 0.000 2.532 280 A HA 0.878 5.197 4.320 -0.001 0.000 0.296 280 A C -1.454 176.234 177.584 0.174 0.000 1.058 280 A CA -0.591 51.479 52.037 0.056 0.000 0.729 280 A CB 1.505 20.496 19.000 -0.014 0.000 1.285 280 A HN 1.456 nan 8.150 nan 0.000 0.396 281 Y N -0.330 119.951 120.300 -0.030 0.000 2.670 281 Y HA 0.877 5.427 4.550 -0.001 0.000 0.334 281 Y C 0.012 175.908 175.900 -0.007 0.000 1.185 281 Y CA -0.879 57.213 58.100 -0.013 0.000 1.053 281 Y CB 0.704 39.159 38.460 -0.009 0.000 1.298 281 Y HN 2.440 nan 8.280 nan 0.000 0.459 282 G N 1.254 110.094 108.800 0.067 0.000 2.465 282 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.681 282 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.681 282 G C -0.823 174.087 174.900 0.016 0.000 1.340 282 G CA -0.265 44.825 45.100 -0.016 0.000 0.884 282 G HN 0.692 nan 8.290 nan 0.000 0.650 283 D N 0.158 120.575 120.400 0.027 0.000 2.182 283 D HA -0.110 4.529 4.640 -0.001 0.000 0.201 283 D C 2.718 179.032 176.300 0.022 0.000 0.986 283 D CA 2.300 56.318 54.000 0.030 0.000 0.847 283 D CB -0.153 40.665 40.800 0.030 0.000 0.942 283 D HN 0.803 nan 8.370 nan 0.000 0.467 284 T N -2.136 112.422 114.554 0.006 0.000 3.085 284 T HA 0.034 4.384 4.350 -0.001 0.000 0.263 284 T C 1.462 176.179 174.700 0.029 0.000 1.127 284 T CA 0.437 62.548 62.100 0.018 0.000 1.103 284 T CB 0.037 68.912 68.868 0.011 0.000 0.921 284 T HN 0.040 nan 8.240 nan 0.000 0.510 285 K N 0.571 120.979 120.400 0.013 0.000 2.374 285 K HA 0.304 4.623 4.320 -0.001 0.000 0.196 285 K C 1.589 178.214 176.600 0.041 0.000 1.023 285 K CA -0.120 56.182 56.287 0.024 0.000 1.103 285 K CB 0.342 32.833 32.500 -0.014 0.000 0.848 285 K HN 0.175 nan 8.250 nan 0.000 0.528 286 V N 0.658 120.597 119.914 0.042 0.000 2.295 286 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 286 V C 1.951 178.072 176.094 0.044 0.000 1.049 286 V CA 1.877 64.201 62.300 0.040 0.000 1.024 286 V CB -0.227 31.622 31.823 0.043 0.000 0.648 286 V HN 0.263 nan 8.190 nan 0.000 0.447 287 S N 0.156 115.895 115.700 0.065 0.000 2.368 287 S HA -0.177 4.292 4.470 -0.001 0.000 0.225 287 S C 2.211 176.882 174.600 0.119 0.000 1.030 287 S CA 1.675 59.925 58.200 0.083 0.000 0.999 287 S CB -0.279 62.980 63.200 0.097 0.000 0.844 287 S HN 0.635 nan 8.310 nan 0.000 0.459 288 S N 1.735 117.525 115.700 0.151 0.000 2.368 288 S HA 0.028 4.498 4.470 -0.001 0.000 0.225 288 S C 1.812 176.504 174.600 0.154 0.000 1.030 288 S CA 0.997 59.358 58.200 0.268 0.000 0.999 288 S CB -0.406 62.929 63.200 0.224 0.000 0.844 288 S HN 0.418 nan 8.310 nan 0.000 0.459 289 I N 1.117 121.717 120.570 0.051 0.000 2.286 289 I HA -0.153 4.016 4.170 -0.001 0.000 0.248 289 I C 2.303 178.342 176.117 -0.131 0.000 1.115 289 I CA 0.722 61.999 61.300 -0.039 0.000 1.392 289 I CB -0.302 37.678 38.000 -0.033 0.000 1.065 289 I HN 0.223 nan 8.210 nan 0.000 0.418 290 L N 0.277 121.439 121.223 -0.101 0.000 2.083 290 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 290 L C 2.534 179.300 176.870 -0.174 0.000 1.083 290 L CA 1.813 56.551 54.840 -0.169 0.000 0.752 290 L CB -0.613 41.409 42.059 -0.062 0.000 0.899 290 L HN 0.070 nan 8.230 nan 0.000 0.433 291 S N -1.039 114.591 115.700 -0.118 0.000 2.356 291 S HA -0.168 4.301 4.470 -0.001 0.000 0.223 291 S C 1.970 176.330 174.600 -0.400 0.000 1.032 291 S CA 1.495 59.567 58.200 -0.214 0.000 1.005 291 S CB -0.513 62.575 63.200 -0.186 0.000 0.867 291 S HN 0.351 nan 8.310 nan 0.000 0.449 292 V N 2.218 121.865 119.914 -0.445 0.000 2.343 292 V HA -0.164 3.955 4.120 -0.001 0.000 0.247 292 V C 2.176 178.099 176.094 -0.284 0.000 1.051 292 V CA 1.496 63.546 62.300 -0.416 0.000 1.036 292 V CB -0.751 30.902 31.823 -0.283 0.000 0.654 292 V HN 0.402 nan 8.190 nan 0.000 0.451 293 L N -0.746 120.302 121.223 -0.292 0.000 1.994 293 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 293 L C 2.768 179.537 176.870 -0.169 0.000 1.071 293 L CA 1.764 56.413 54.840 -0.318 0.000 0.745 293 L CB -0.660 40.969 42.059 -0.717 0.000 0.892 293 L HN 0.197 nan 8.230 nan 0.000 0.431 294 R N -0.056 120.353 120.500 -0.151 0.000 2.113 294 R HA -0.200 4.140 4.340 -0.001 0.000 0.244 294 R C 2.019 178.283 176.300 -0.059 0.000 1.142 294 R CA 1.740 57.819 56.100 -0.035 0.000 0.953 294 R CB -0.433 29.843 30.300 -0.040 0.000 0.860 294 R HN 0.390 nan 8.270 nan 0.000 0.438 295 A N 0.194 122.936 122.820 -0.131 0.000 2.275 295 A HA 0.078 4.398 4.320 -0.001 0.000 0.212 295 A C -0.016 177.500 177.584 -0.114 0.000 1.201 295 A CA 0.000 51.961 52.037 -0.128 0.000 0.843 295 A CB -0.167 18.720 19.000 -0.188 0.000 0.873 295 A HN 0.523 nan 8.150 nan 0.000 0.492 296 N N -0.845 117.792 118.700 -0.105 0.000 2.727 296 N HA -0.190 4.550 4.740 -0.001 0.000 0.249 296 N C 0.538 175.990 175.510 -0.098 0.000 1.048 296 N CA 0.722 53.722 53.050 -0.082 0.000 0.714 296 N CB -1.552 36.906 38.487 -0.050 0.000 0.959 296 N HN 0.567 nan 8.380 nan 0.000 0.544 297 L N -1.441 119.697 121.223 -0.141 0.000 2.141 297 L HA -0.013 4.327 4.340 -0.001 0.000 0.209 297 L C 1.216 178.025 176.870 -0.102 0.000 1.094 297 L CA 0.871 55.627 54.840 -0.139 0.000 0.763 297 L CB -0.354 41.586 42.059 -0.199 0.000 0.908 297 L HN 0.345 nan 8.230 nan 0.000 0.437 298 V N -3.647 116.212 119.914 -0.092 0.000 3.126 298 V HA 0.433 4.552 4.120 -0.001 0.000 0.314 298 V C -0.133 175.940 176.094 -0.035 0.000 1.138 298 V CA -0.601 61.664 62.300 -0.058 0.000 1.034 298 V CB 1.827 33.617 31.823 -0.056 0.000 1.075 298 V HN 0.254 nan 8.190 nan 0.000 0.442 299 N N -0.934 117.764 118.700 -0.003 0.000 2.184 299 N HA 0.247 4.986 4.740 -0.001 0.000 0.206 299 N C -0.193 175.349 175.510 0.053 0.000 1.151 299 N CA 0.073 53.128 53.050 0.008 0.000 0.878 299 N CB -0.171 38.315 38.487 -0.003 0.000 1.014 299 N HN 1.024 nan 8.380 nan 0.000 0.512 300 H N -0.784 118.262 119.070 -0.041 0.000 3.017 300 H HA 0.489 5.045 4.556 -0.001 0.000 0.340 300 H C -1.987 173.319 175.328 -0.037 0.000 1.014 300 H CA -1.055 54.975 56.048 -0.031 0.000 1.341 300 H CB 1.354 31.100 29.762 -0.027 0.000 1.739 300 H HN 0.055 nan 8.280 nan 0.000 0.506 301 L N 6.474 127.865 121.223 0.280 0.000 2.365 301 L HA 0.550 4.889 4.340 -0.001 0.000 0.273 301 L C -1.574 175.389 176.870 0.154 0.000 1.000 301 L CA -0.526 54.389 54.840 0.125 0.000 0.819 301 L CB 1.443 43.527 42.059 0.043 0.000 1.284 301 L HN 0.614 nan 8.230 nan 0.000 0.418 302 I N 4.497 125.101 120.570 0.058 0.000 2.389 302 I HA 0.535 4.704 4.170 -0.001 0.000 0.288 302 I C -0.107 176.035 176.117 0.041 0.000 0.999 302 I CA -0.217 61.111 61.300 0.046 0.000 1.129 302 I CB 1.794 39.794 38.000 -0.001 0.000 1.288 302 I HN 0.675 nan 8.210 nan 0.000 0.444 303 T N 3.469 118.048 114.554 0.042 0.000 2.681 303 T HA 0.346 4.696 4.350 -0.001 0.000 0.296 303 T C -1.794 172.913 174.700 0.012 0.000 1.157 303 T CA -0.563 61.571 62.100 0.057 0.000 1.025 303 T CB 1.691 70.603 68.868 0.074 0.000 1.441 303 T HN 0.701 nan 8.240 nan 0.000 0.504 304 D N 0.448 120.857 120.400 0.015 0.000 2.385 304 D HA 0.392 5.031 4.640 -0.001 0.000 0.254 304 D C 0.977 177.296 176.300 0.032 0.000 1.053 304 D CA -0.727 53.264 54.000 -0.015 0.000 0.992 304 D CB 0.986 41.737 40.800 -0.081 0.000 1.145 304 D HN 0.561 nan 8.370 nan 0.000 0.523 305 K N 0.212 120.631 120.400 0.032 0.000 2.057 305 K HA -0.167 4.153 4.320 -0.001 0.000 0.207 305 K C 1.512 178.141 176.600 0.047 0.000 1.049 305 K CA 1.288 57.598 56.287 0.038 0.000 0.931 305 K CB -0.187 32.334 32.500 0.035 0.000 0.714 305 K HN 0.452 nan 8.250 nan 0.000 0.440 306 N N -0.728 118.005 118.700 0.055 0.000 2.094 306 N HA -0.153 4.586 4.740 -0.001 0.000 0.191 306 N C 1.485 177.035 175.510 0.067 0.000 1.023 306 N CA 1.785 54.872 53.050 0.061 0.000 0.857 306 N CB -0.060 38.468 38.487 0.068 0.000 1.013 306 N HN 0.208 nan 8.380 nan 0.000 0.426 307 T N 1.952 116.554 114.554 0.080 0.000 2.770 307 T HA -0.050 4.300 4.350 -0.001 0.000 0.263 307 T C 2.030 176.768 174.700 0.064 0.000 1.039 307 T CA 0.780 62.929 62.100 0.081 0.000 1.142 307 T CB -0.144 68.791 68.868 0.112 0.000 0.868 307 T HN 0.320 nan 8.240 nan 0.000 0.435 308 I N 0.944 121.551 120.570 0.062 0.000 2.394 308 I HA -0.019 4.150 4.170 -0.001 0.000 0.251 308 I C 1.976 178.139 176.117 0.076 0.000 1.136 308 I CA 1.446 62.784 61.300 0.063 0.000 1.425 308 I CB -1.638 36.403 38.000 0.068 0.000 1.079 308 I HN 0.248 nan 8.210 nan 0.000 0.425 309 L N 0.801 122.062 121.223 0.063 0.000 2.083 309 L HA -0.172 4.167 4.340 -0.001 0.000 0.209 309 L C 2.778 179.685 176.870 0.062 0.000 1.083 309 L CA 1.555 56.430 54.840 0.058 0.000 0.752 309 L CB -0.572 41.511 42.059 0.040 0.000 0.899 309 L HN 0.253 nan 8.230 nan 0.000 0.433 310 K N -0.501 119.934 120.400 0.058 0.000 2.097 310 K HA -0.111 4.208 4.320 -0.001 0.000 0.205 310 K C 2.050 178.686 176.600 0.060 0.000 1.050 310 K CA 0.904 57.224 56.287 0.055 0.000 0.938 310 K CB -0.120 32.411 32.500 0.051 0.000 0.718 310 K HN 0.080 nan 8.250 nan 0.000 0.442 311 V N 2.002 121.951 119.914 0.059 0.000 2.287 311 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 311 V C 2.220 178.376 176.094 0.103 0.000 1.053 311 V CA 1.685 64.017 62.300 0.053 0.000 1.027 311 V CB -0.397 31.433 31.823 0.010 0.000 0.646 311 V HN 0.283 nan 8.190 nan 0.000 0.447 312 L N -0.354 120.950 121.223 0.136 0.000 2.046 312 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 312 L C 2.611 179.555 176.870 0.122 0.000 1.077 312 L CA 2.061 57.005 54.840 0.175 0.000 0.747 312 L CB -0.581 41.591 42.059 0.189 0.000 0.896 312 L HN 0.436 nan 8.230 nan 0.000 0.432 313 E N 0.370 120.623 120.200 0.088 0.000 2.038 313 E HA -0.311 4.038 4.350 -0.001 0.000 0.195 313 E C 2.094 178.733 176.600 0.064 0.000 1.000 313 E CA 1.692 58.131 56.400 0.066 0.000 0.803 313 E CB 0.012 29.743 29.700 0.052 0.000 0.750 313 E HN 0.438 nan 8.360 nan 0.000 0.448 314 E N 0.154 120.393 120.200 0.066 0.000 2.085 314 E HA -0.246 4.104 4.350 -0.001 0.000 0.194 314 E C 1.839 178.480 176.600 0.069 0.000 0.994 314 E CA 1.551 57.987 56.400 0.061 0.000 0.801 314 E CB -0.085 29.649 29.700 0.056 0.000 0.743 314 E HN 0.197 nan 8.360 nan 0.000 0.453 315 D N -0.641 119.815 120.400 0.093 0.000 2.144 315 D HA -0.092 4.548 4.640 -0.001 0.000 0.199 315 D C 1.826 178.173 176.300 0.077 0.000 0.984 315 D CA 1.340 55.404 54.000 0.108 0.000 0.834 315 D CB -0.519 40.394 40.800 0.188 0.000 0.955 315 D HN 0.295 nan 8.370 nan 0.000 0.465 316 G N -0.327 108.517 108.800 0.073 0.000 2.559 316 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.216 316 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.216 316 G C 0.654 175.579 174.900 0.041 0.000 1.126 316 G CA 0.179 45.311 45.100 0.053 0.000 0.778 316 G HN 0.211 nan 8.290 nan 0.000 0.543 317 D N 0.000 120.426 120.400 0.043 0.000 6.856 317 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 317 D CA 0.000 54.021 54.000 0.035 0.000 0.868 317 D CB 0.000 40.822 40.800 0.036 0.000 0.688 317 D HN 0.000 nan 8.370 nan 0.000 0.683