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 2hj9_1_C DATA FIRST_RESID 52 DATA SEQUENCE SKQQTSALIH NIFDSHFAAI QIHHDSNSKS EVIRDFYTDR DTDVLNFFFL DATA SEQUENCE SIDQSDPSHT PEFRFLTDHK GIIWDDGNAH FYGVNDLILD SLANRVSFSN DATA SEQUENCE NWYYINVMTS IGSRHMLVRR VPILDPSTGE VLGFSFNAVV LDNNFALMEK DATA SEQUENCE LKSESNVDNV VLVANSVPLA NSLIGDEPYN VADVLQRXXX XXXXXXLLVI DATA SEQUENCE ETPIVVNAVT TELCLLTVQ 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 52 S HA 0.000 nan 4.470 nan 0.000 0.327 52 S C 0.000 174.593 174.600 -0.011 0.000 1.055 52 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 52 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 53 K N 2.494 122.885 120.400 -0.014 0.000 2.097 53 K HA -0.020 4.300 4.320 0.001 0.000 0.205 53 K C 1.610 178.200 176.600 -0.016 0.000 1.050 53 K CA 1.278 57.555 56.287 -0.018 0.000 0.938 53 K CB -0.344 32.144 32.500 -0.021 0.000 0.718 53 K HN 0.578 nan 8.250 nan 0.000 0.442 54 Q N 1.069 120.860 119.800 -0.015 0.000 2.230 54 Q HA -0.115 4.225 4.340 0.001 0.000 0.202 54 Q C 2.172 178.167 176.000 -0.007 0.000 0.963 54 Q CA 1.189 56.984 55.803 -0.014 0.000 0.866 54 Q CB -0.078 28.650 28.738 -0.015 0.000 0.931 54 Q HN 0.665 nan 8.270 nan 0.000 0.452 55 Q N -0.516 119.281 119.800 -0.005 0.000 2.187 55 Q HA -0.048 4.292 4.340 0.001 0.000 0.199 55 Q C 1.338 177.341 176.000 0.004 0.000 0.957 55 Q CA 1.458 57.261 55.803 0.000 0.000 0.857 55 Q CB -0.145 28.593 28.738 0.000 0.000 0.929 55 Q HN 0.088 nan 8.270 nan 0.000 0.453 56 T N 0.707 115.261 114.554 -0.001 0.000 2.812 56 T HA -0.093 4.258 4.350 0.001 0.000 0.264 56 T C 1.994 176.697 174.700 0.005 0.000 1.042 56 T CA 1.266 63.366 62.100 -0.000 0.000 1.140 56 T CB -0.240 68.623 68.868 -0.009 0.000 0.870 56 T HN 0.321 nan 8.240 nan 0.000 0.445 57 S N 0.752 116.453 115.700 0.001 0.000 2.370 57 S HA -0.100 4.371 4.470 0.001 0.000 0.226 57 S C 2.349 176.969 174.600 0.034 0.000 1.033 57 S CA 1.304 59.508 58.200 0.007 0.000 1.011 57 S CB -0.446 62.747 63.200 -0.010 0.000 0.852 57 S HN 0.540 nan 8.310 nan 0.000 0.457 58 A N 1.025 123.862 122.820 0.027 0.000 1.898 58 A HA 0.031 4.352 4.320 0.001 0.000 0.216 58 A C 2.094 179.717 177.584 0.066 0.000 1.181 58 A CA 1.484 53.548 52.037 0.045 0.000 0.620 58 A CB -0.808 18.206 19.000 0.024 0.000 0.819 58 A HN 0.532 nan 8.150 nan 0.000 0.442 59 L N -0.011 121.239 121.223 0.045 0.000 2.012 59 L HA -0.160 4.180 4.340 0.001 0.000 0.210 59 L C 2.124 179.026 176.870 0.053 0.000 1.073 59 L CA 1.811 56.676 54.840 0.043 0.000 0.748 59 L CB -0.418 41.656 42.059 0.024 0.000 0.891 59 L HN 0.338 nan 8.230 nan 0.000 0.431 60 I N -0.625 119.973 120.570 0.047 0.000 2.208 60 I HA -0.319 3.851 4.170 0.001 0.000 0.245 60 I C 2.622 178.775 176.117 0.059 0.000 1.097 60 I CA 1.646 62.970 61.300 0.040 0.000 1.363 60 I CB -1.336 36.673 38.000 0.014 0.000 1.051 60 I HN 0.498 nan 8.210 nan 0.000 0.413 61 H N 1.197 120.285 119.070 0.030 0.000 2.428 61 H HA -0.077 4.479 4.556 0.001 0.000 0.296 61 H C 1.845 177.251 175.328 0.129 0.000 1.062 61 H CA 1.032 57.113 56.048 0.054 0.000 1.350 61 H CB 0.246 30.000 29.762 -0.014 0.000 1.403 61 H HN 0.338 nan 8.280 nan 0.000 0.533 62 N N 0.732 119.536 118.700 0.174 0.000 2.166 62 N HA -0.118 4.622 4.740 0.001 0.000 0.186 62 N C 2.164 177.743 175.510 0.115 0.000 1.019 62 N CA 0.851 53.984 53.050 0.138 0.000 0.856 62 N CB -0.230 38.315 38.487 0.097 0.000 0.993 62 N HN 0.430 nan 8.380 nan 0.000 0.426 63 I N -0.236 120.390 120.570 0.093 0.000 2.286 63 I HA -0.206 3.964 4.170 0.001 0.000 0.245 63 I C 2.088 178.261 176.117 0.094 0.000 1.104 63 I CA 0.652 61.994 61.300 0.070 0.000 1.397 63 I CB -0.253 37.769 38.000 0.037 0.000 1.072 63 I HN -0.035 nan 8.210 nan 0.000 0.417 64 F N 2.141 122.058 119.950 -0.056 0.000 2.102 64 F HA -0.282 4.246 4.527 0.001 0.000 0.298 64 F C 2.137 178.015 175.800 0.130 0.000 1.105 64 F CA 1.874 59.859 58.000 -0.024 0.000 1.239 64 F CB -0.195 38.655 39.000 -0.250 0.000 0.991 64 F HN 0.065 nan 8.300 nan 0.000 0.474 65 D N -0.223 120.342 120.400 0.274 0.000 2.117 65 D HA -0.159 4.482 4.640 0.001 0.000 0.198 65 D C 2.544 178.945 176.300 0.168 0.000 0.982 65 D CA 1.726 55.881 54.000 0.260 0.000 0.828 65 D CB -0.558 40.412 40.800 0.284 0.000 0.967 65 D HN 0.428 nan 8.370 nan 0.000 0.464 66 S N -0.539 115.232 115.700 0.118 0.000 2.428 66 S HA -0.173 4.298 4.470 0.001 0.000 0.230 66 S C 1.910 176.521 174.600 0.017 0.000 1.014 66 S CA 1.022 59.265 58.200 0.072 0.000 0.957 66 S CB -0.402 62.835 63.200 0.062 0.000 0.784 66 S HN 0.315 nan 8.310 nan 0.000 0.499 67 H N 0.992 119.976 119.070 -0.145 0.000 2.352 67 H HA -0.009 4.548 4.556 0.001 0.000 0.299 67 H C 1.340 176.398 175.328 -0.450 0.000 1.097 67 H CA 2.166 58.017 56.048 -0.329 0.000 1.311 67 H CB -0.515 28.924 29.762 -0.538 0.000 1.377 67 H HN 0.507 nan 8.280 nan 0.000 0.504 68 F N -0.212 119.558 119.950 -0.299 0.000 2.293 68 F HA 0.122 4.650 4.527 0.001 0.000 0.297 68 F C 2.700 178.557 175.800 0.094 0.000 1.089 68 F CA 0.680 58.499 58.000 -0.302 0.000 1.377 68 F CB -0.462 38.120 39.000 -0.697 0.000 1.051 68 F HN 0.313 nan 8.300 nan 0.000 0.511 69 A N 0.215 123.161 122.820 0.210 0.000 1.933 69 A HA -0.069 4.251 4.320 0.001 0.000 0.218 69 A C 2.392 180.016 177.584 0.067 0.000 1.175 69 A CA 1.692 53.844 52.037 0.192 0.000 0.628 69 A CB -1.136 17.945 19.000 0.134 0.000 0.814 69 A HN 0.296 nan 8.150 nan 0.000 0.444 70 A N -0.057 122.713 122.820 -0.085 0.000 1.898 70 A HA -0.022 4.299 4.320 0.001 0.000 0.216 70 A C 2.078 179.501 177.584 -0.269 0.000 1.181 70 A CA 1.368 53.238 52.037 -0.278 0.000 0.620 70 A CB -0.571 18.099 19.000 -0.550 0.000 0.819 70 A HN 0.473 nan 8.150 nan 0.000 0.442 71 I N -0.145 120.307 120.570 -0.197 0.000 2.335 71 I HA -0.284 3.886 4.170 0.001 0.000 0.251 71 I C 2.818 179.086 176.117 0.252 0.000 1.129 71 I CA 1.684 62.997 61.300 0.022 0.000 1.402 71 I CB -0.211 37.782 38.000 -0.011 0.000 1.069 71 I HN 0.526 nan 8.210 nan 0.000 0.424 72 Q N 1.584 121.565 119.800 0.302 0.000 2.096 72 Q HA -0.165 4.176 4.340 0.001 0.000 0.197 72 Q C 2.293 178.353 176.000 0.100 0.000 0.964 72 Q CA 1.573 57.493 55.803 0.195 0.000 0.838 72 Q CB -0.173 28.677 28.738 0.186 0.000 0.906 72 Q HN 0.491 nan 8.270 nan 0.000 0.444 73 I N 0.841 121.458 120.570 0.077 0.000 2.151 73 I HA -0.333 3.838 4.170 0.001 0.000 0.243 73 I C 2.603 178.766 176.117 0.075 0.000 1.080 73 I CA 1.870 63.195 61.300 0.042 0.000 1.339 73 I CB -0.404 37.602 38.000 0.011 0.000 1.039 73 I HN 0.382 nan 8.210 nan 0.000 0.409 74 H N -0.231 118.841 119.070 0.003 0.000 2.319 74 H HA -0.270 4.286 4.556 0.001 0.000 0.299 74 H C 2.348 177.751 175.328 0.125 0.000 1.092 74 H CA 2.369 58.443 56.048 0.043 0.000 1.302 74 H CB -0.291 29.487 29.762 0.027 0.000 1.373 74 H HN 0.408 nan 8.280 nan 0.000 0.497 75 H N -0.545 118.541 119.070 0.027 0.000 2.321 75 H HA -0.130 4.426 4.556 0.001 0.000 0.300 75 H C 1.445 176.743 175.328 -0.050 0.000 1.087 75 H CA 1.199 57.231 56.048 -0.026 0.000 1.319 75 H CB 0.163 29.917 29.762 -0.013 0.000 1.379 75 H HN 0.448 nan 8.280 nan 0.000 0.501 76 D N -0.206 120.123 120.400 -0.117 0.000 2.116 76 D HA -0.169 4.472 4.640 0.001 0.000 0.193 76 D C 2.352 178.590 176.300 -0.104 0.000 0.998 76 D CA 1.358 55.255 54.000 -0.172 0.000 0.836 76 D CB -0.454 40.282 40.800 -0.107 0.000 0.951 76 D HN 0.225 nan 8.370 nan 0.000 0.449 77 S N -0.062 115.603 115.700 -0.059 0.000 2.345 77 S HA -0.103 4.367 4.470 0.001 0.000 0.219 77 S C 1.683 176.269 174.600 -0.024 0.000 1.031 77 S CA 0.841 59.018 58.200 -0.039 0.000 0.984 77 S CB -0.137 63.049 63.200 -0.023 0.000 0.874 77 S HN 0.142 nan 8.310 nan 0.000 0.451 78 N N 1.635 120.311 118.700 -0.039 0.000 2.289 78 N HA -0.069 4.671 4.740 0.001 0.000 0.184 78 N C 1.881 177.467 175.510 0.128 0.000 1.016 78 N CA 1.363 54.458 53.050 0.074 0.000 0.872 78 N CB -0.640 37.866 38.487 0.031 0.000 0.973 78 N HN 0.671 nan 8.380 nan 0.000 0.433 79 S N 0.496 116.225 115.700 0.049 0.000 2.507 79 S HA 0.014 4.484 4.470 0.001 0.000 0.235 79 S C 1.370 175.950 174.600 -0.033 0.000 0.988 79 S CA 0.547 58.754 58.200 0.013 0.000 0.944 79 S CB 0.038 63.167 63.200 -0.119 0.000 0.762 79 S HN 0.096 nan 8.310 nan 0.000 0.526 80 K N 1.705 122.083 120.400 -0.036 0.000 2.444 80 K HA 0.267 4.587 4.320 0.001 0.000 0.193 80 K C 0.650 177.217 176.600 -0.055 0.000 1.024 80 K CA 0.011 56.268 56.287 -0.049 0.000 1.077 80 K CB -0.260 32.216 32.500 -0.041 0.000 0.833 80 K HN 0.373 nan 8.250 nan 0.000 0.517 81 S N 2.031 117.693 115.700 -0.063 0.000 2.552 81 S HA -0.057 4.414 4.470 0.001 0.000 0.289 81 S C 1.412 175.891 174.600 -0.201 0.000 1.304 81 S CA -0.131 57.980 58.200 -0.148 0.000 1.063 81 S CB 0.720 63.711 63.200 -0.348 0.000 0.848 81 S HN 0.431 nan 8.310 nan 0.000 0.499 82 E N 3.993 124.090 120.200 -0.170 0.000 2.204 82 E HA -0.118 4.233 4.350 0.001 0.000 0.195 82 E C 1.556 178.031 176.600 -0.208 0.000 0.990 82 E CA 1.221 57.533 56.400 -0.147 0.000 0.821 82 E CB -0.235 29.407 29.700 -0.096 0.000 0.750 82 E HN 0.468 nan 8.360 nan 0.000 0.477 83 V N 1.410 121.093 119.914 -0.384 0.000 2.343 83 V HA -0.240 3.881 4.120 0.001 0.000 0.247 83 V C 2.352 178.208 176.094 -0.397 0.000 1.051 83 V CA 1.667 63.690 62.300 -0.461 0.000 1.036 83 V CB -0.370 30.937 31.823 -0.861 0.000 0.654 83 V HN 0.336 nan 8.190 nan 0.000 0.451 84 I N -0.674 119.618 120.570 -0.463 0.000 2.233 84 I HA -0.201 3.969 4.170 0.001 0.000 0.243 84 I C 2.731 178.903 176.117 0.091 0.000 1.093 84 I CA 1.444 62.614 61.300 -0.216 0.000 1.380 84 I CB -0.439 37.465 38.000 -0.161 0.000 1.067 84 I HN 0.209 nan 8.210 nan 0.000 0.413 85 R N 1.164 121.679 120.500 0.025 0.000 2.115 85 R HA -0.250 4.090 4.340 0.001 0.000 0.239 85 R C 1.890 178.269 176.300 0.133 0.000 1.133 85 R CA 2.515 58.655 56.100 0.067 0.000 0.935 85 R CB -0.305 29.973 30.300 -0.036 0.000 0.853 85 R HN 0.288 nan 8.270 nan 0.000 0.433 86 D N -0.212 120.209 120.400 0.036 0.000 2.178 86 D HA -0.177 4.464 4.640 0.001 0.000 0.201 86 D C 1.545 177.870 176.300 0.041 0.000 0.980 86 D CA 0.863 54.875 54.000 0.021 0.000 0.842 86 D CB -0.386 40.396 40.800 -0.030 0.000 0.948 86 D HN 0.229 nan 8.370 nan 0.000 0.472 87 F N 0.504 120.394 119.950 -0.100 0.000 2.192 87 F HA -0.286 4.241 4.527 0.001 0.000 0.301 87 F C 1.723 177.419 175.800 -0.173 0.000 1.079 87 F CA 1.266 59.158 58.000 -0.179 0.000 1.303 87 F CB -0.375 38.436 39.000 -0.314 0.000 1.024 87 F HN -0.011 nan 8.300 nan 0.000 0.494 88 Y N -0.319 119.928 120.300 -0.089 0.000 2.352 88 Y HA -0.156 4.394 4.550 0.001 0.000 0.292 88 Y C 2.473 178.266 175.900 -0.179 0.000 1.136 88 Y CA 1.727 59.747 58.100 -0.134 0.000 1.227 88 Y CB -0.776 37.662 38.460 -0.036 0.000 0.991 88 Y HN 0.017 nan 8.280 nan 0.000 0.545 89 T N -1.410 113.122 114.554 -0.037 0.000 2.988 89 T HA -0.066 4.285 4.350 0.001 0.000 0.240 89 T C 1.178 175.797 174.700 -0.134 0.000 1.014 89 T CA 1.121 63.184 62.100 -0.062 0.000 1.155 89 T CB -0.176 68.675 68.868 -0.028 0.000 0.872 89 T HN 0.148 nan 8.240 nan 0.000 0.440 90 D N 1.048 121.354 120.400 -0.157 0.000 2.183 90 D HA 0.048 4.688 4.640 0.001 0.000 0.203 90 D C 0.913 177.064 176.300 -0.247 0.000 0.969 90 D CA 0.384 54.292 54.000 -0.153 0.000 0.842 90 D CB -0.190 40.556 40.800 -0.088 0.000 0.957 90 D HN 0.211 nan 8.370 nan 0.000 0.484 91 R N 0.518 120.688 120.500 -0.551 0.000 3.722 91 R HA -0.163 4.178 4.340 0.001 0.000 0.284 91 R C -0.454 175.711 176.300 -0.225 0.000 1.165 91 R CA 0.684 56.297 56.100 -0.812 0.000 0.779 91 R CB -1.598 28.406 30.300 -0.493 0.000 1.179 91 R HN 0.129 nan 8.270 nan 0.000 0.491 92 D N -0.397 119.995 120.400 -0.013 0.000 2.393 92 D HA 0.069 4.709 4.640 0.001 0.000 0.232 92 D C 0.728 177.195 176.300 0.278 0.000 1.192 92 D CA 0.270 54.343 54.000 0.122 0.000 0.882 92 D CB 1.017 41.851 40.800 0.057 0.000 1.038 92 D HN 0.051 nan 8.370 nan 0.000 0.499 93 T N 2.728 117.463 114.554 0.302 0.000 2.915 93 T HA -0.114 4.236 4.350 0.001 0.000 0.269 93 T C 1.079 175.890 174.700 0.184 0.000 1.071 93 T CA 0.786 63.059 62.100 0.288 0.000 1.132 93 T CB 0.176 69.252 68.868 0.346 0.000 0.878 93 T HN 0.412 nan 8.240 nan 0.000 0.479 94 D N 0.665 121.157 120.400 0.153 0.000 2.097 94 D HA -0.063 4.578 4.640 0.001 0.000 0.195 94 D C 2.203 178.584 176.300 0.134 0.000 0.989 94 D CA 0.818 54.898 54.000 0.133 0.000 0.827 94 D CB -0.417 40.431 40.800 0.081 0.000 0.966 94 D HN 0.244 nan 8.370 nan 0.000 0.456 95 V N 1.101 121.068 119.914 0.088 0.000 2.343 95 V HA -0.206 3.915 4.120 0.001 0.000 0.247 95 V C 2.503 178.643 176.094 0.077 0.000 1.051 95 V CA 0.982 63.326 62.300 0.073 0.000 1.036 95 V CB -0.399 31.437 31.823 0.022 0.000 0.654 95 V HN 0.112 nan 8.190 nan 0.000 0.451 96 L N 0.684 121.882 121.223 -0.043 0.000 2.017 96 L HA -0.152 4.189 4.340 0.001 0.000 0.208 96 L C 2.239 179.084 176.870 -0.040 0.000 1.073 96 L CA 1.974 56.653 54.840 -0.268 0.000 0.745 96 L CB -0.922 40.678 42.059 -0.764 0.000 0.894 96 L HN 0.322 nan 8.230 nan 0.000 0.432 97 N N -1.069 117.719 118.700 0.147 0.000 2.188 97 N HA -0.216 4.524 4.740 0.001 0.000 0.184 97 N C 1.866 177.543 175.510 0.279 0.000 1.018 97 N CA 1.560 54.798 53.050 0.313 0.000 0.858 97 N CB -0.465 38.216 38.487 0.323 0.000 0.989 97 N HN 0.422 nan 8.380 nan 0.000 0.426 98 F N 1.132 121.149 119.950 0.111 0.000 2.102 98 F HA -0.175 4.352 4.527 0.001 0.000 0.298 98 F C 2.238 178.078 175.800 0.067 0.000 1.105 98 F CA 1.048 59.099 58.000 0.085 0.000 1.239 98 F CB -0.554 38.486 39.000 0.067 0.000 0.991 98 F HN -0.065 nan 8.300 nan 0.000 0.474 99 F N 0.298 120.259 119.950 0.019 0.000 2.065 99 F HA -0.259 4.268 4.527 0.001 0.000 0.298 99 F C 1.990 177.652 175.800 -0.231 0.000 1.112 99 F CA 2.042 59.930 58.000 -0.187 0.000 1.212 99 F CB -1.016 37.794 39.000 -0.316 0.000 0.975 99 F HN 0.023 nan 8.300 nan 0.000 0.476 100 F N -0.242 119.674 119.950 -0.056 0.000 2.186 100 F HA -0.196 4.332 4.527 0.001 0.000 0.299 100 F C 2.531 178.251 175.800 -0.134 0.000 1.090 100 F CA 0.752 58.684 58.000 -0.114 0.000 1.307 100 F CB -0.594 38.479 39.000 0.122 0.000 1.019 100 F HN 0.010 nan 8.300 nan 0.000 0.489 101 L N -0.593 120.671 121.223 0.067 0.000 2.021 101 L HA -0.319 4.021 4.340 0.001 0.000 0.215 101 L C 2.612 179.378 176.870 -0.173 0.000 1.074 101 L CA 1.896 56.709 54.840 -0.044 0.000 0.760 101 L CB -0.591 41.422 42.059 -0.078 0.000 0.889 101 L HN 0.195 nan 8.230 nan 0.000 0.433 102 S N -0.259 115.236 115.700 -0.343 0.000 2.383 102 S HA -0.148 4.322 4.470 0.001 0.000 0.227 102 S C 1.869 176.311 174.600 -0.263 0.000 1.026 102 S CA 1.284 59.257 58.200 -0.378 0.000 0.981 102 S CB -0.224 62.654 63.200 -0.538 0.000 0.818 102 S HN 0.584 nan 8.310 nan 0.000 0.472 103 I N -1.192 119.199 120.570 -0.299 0.000 2.876 103 I HA 0.040 4.211 4.170 0.001 0.000 0.264 103 I C 1.068 177.190 176.117 0.008 0.000 1.204 103 I CA 1.221 62.425 61.300 -0.161 0.000 1.485 103 I CB -0.367 37.474 38.000 -0.264 0.000 1.103 103 I HN 0.022 nan 8.210 nan 0.000 0.446 104 D N 1.087 121.491 120.400 0.006 0.000 2.194 104 D HA -0.156 4.485 4.640 0.001 0.000 0.204 104 D C 2.134 178.421 176.300 -0.022 0.000 0.964 104 D CA 1.102 55.117 54.000 0.024 0.000 0.846 104 D CB -0.116 40.712 40.800 0.047 0.000 0.962 104 D HN 0.424 nan 8.370 nan 0.000 0.490 105 Q N 0.914 120.686 119.800 -0.047 0.000 2.084 105 Q HA -0.069 4.271 4.340 0.001 0.000 0.202 105 Q C 1.930 177.901 176.000 -0.048 0.000 0.978 105 Q CA 1.571 57.341 55.803 -0.054 0.000 0.844 105 Q CB -0.358 28.335 28.738 -0.076 0.000 0.898 105 Q HN -0.029 nan 8.270 nan 0.000 0.426 106 S N -0.019 115.653 115.700 -0.046 0.000 2.399 106 S HA -0.079 4.391 4.470 0.001 0.000 0.231 106 S C 0.181 174.769 174.600 -0.020 0.000 1.022 106 S CA 1.305 59.490 58.200 -0.026 0.000 0.983 106 S CB -0.012 63.180 63.200 -0.014 0.000 0.803 106 S HN 0.456 nan 8.310 nan 0.000 0.480 107 D N -0.657 119.724 120.400 -0.032 0.000 2.714 107 D HA 0.236 4.876 4.640 0.001 0.000 0.264 107 D C -2.108 174.107 176.300 -0.143 0.000 1.231 107 D CA -1.680 52.269 54.000 -0.086 0.000 0.802 107 D CB 0.978 41.726 40.800 -0.086 0.000 1.319 107 D HN 0.009 nan 8.370 nan 0.000 0.528 108 P HA -0.159 nan 4.420 nan 0.000 0.216 108 P C 1.234 178.438 177.300 -0.160 0.000 1.153 108 P CA 1.050 64.083 63.100 -0.111 0.000 0.858 108 P CB 0.130 31.781 31.700 -0.083 0.000 0.789 109 S N -1.759 113.778 115.700 -0.272 0.000 2.522 109 S HA -0.097 4.374 4.470 0.001 0.000 0.227 109 S C 1.306 175.650 174.600 -0.425 0.000 0.986 109 S CA 0.617 58.615 58.200 -0.336 0.000 0.929 109 S CB -1.311 61.651 63.200 -0.397 0.000 0.769 109 S HN 0.408 nan 8.310 nan 0.000 0.529 110 H N 1.099 120.029 119.070 -0.233 0.000 2.594 110 H HA 0.277 4.834 4.556 0.001 0.000 0.279 110 H C 0.687 175.818 175.328 -0.330 0.000 1.042 110 H CA 0.113 55.948 56.048 -0.355 0.000 1.177 110 H CB 0.512 29.989 29.762 -0.474 0.000 1.524 110 H HN 0.348 nan 8.280 nan 0.000 0.537 111 T N 2.216 116.694 114.554 -0.127 0.000 2.884 111 T HA 0.158 4.509 4.350 0.001 0.000 0.298 111 T C -2.265 172.429 174.700 -0.010 0.000 0.998 111 T CA -1.838 60.246 62.100 -0.026 0.000 1.124 111 T CB 1.094 69.966 68.868 0.007 0.000 0.931 111 T HN 0.035 nan 8.240 nan 0.000 0.531 112 P HA 0.284 nan 4.420 nan 0.000 0.272 112 P C 0.427 177.713 177.300 -0.024 0.000 1.240 112 P CA -0.264 62.814 63.100 -0.036 0.000 0.791 112 P CB 0.709 32.355 31.700 -0.091 0.000 0.978 113 E N -0.139 120.024 120.200 -0.061 0.000 2.106 113 E HA 0.004 4.354 4.350 0.001 0.000 0.192 113 E C 0.368 177.097 176.600 0.217 0.000 0.984 113 E CA 1.433 57.856 56.400 0.038 0.000 0.806 113 E CB -0.313 29.308 29.700 -0.132 0.000 0.750 113 E HN 0.578 nan 8.360 nan 0.000 0.458 114 F N -1.715 118.235 119.950 0.001 0.000 2.668 114 F HA 0.618 5.145 4.527 0.001 0.000 0.309 114 F C -0.986 174.825 175.800 0.019 0.000 1.117 114 F CA -1.527 56.490 58.000 0.029 0.000 0.951 114 F CB 1.171 40.212 39.000 0.068 0.000 1.323 114 F HN -0.268 nan 8.300 nan 0.000 0.451 115 R N 1.294 121.916 120.500 0.204 0.000 2.764 115 R HA 0.902 5.242 4.340 0.001 0.000 0.270 115 R C -2.082 174.377 176.300 0.265 0.000 1.014 115 R CA -0.887 55.257 56.100 0.073 0.000 0.904 115 R CB 2.699 32.925 30.300 -0.123 0.000 1.236 115 R HN 1.098 nan 8.270 nan 0.000 0.466 116 F N -0.913 119.170 119.950 0.223 0.000 2.719 116 F HA 0.613 5.140 4.527 0.001 0.000 0.309 116 F C -2.146 173.942 175.800 0.480 0.000 1.138 116 F CA -1.385 56.778 58.000 0.273 0.000 0.943 116 F CB 1.406 40.440 39.000 0.056 0.000 1.304 116 F HN 0.327 nan 8.300 nan 0.000 0.445 117 L N 2.123 123.816 121.223 0.783 0.000 2.346 117 L HA 0.800 5.140 4.340 0.001 0.000 0.276 117 L C -0.265 176.983 176.870 0.630 0.000 1.006 117 L CA -0.739 54.493 54.840 0.653 0.000 0.817 117 L CB 2.458 44.824 42.059 0.512 0.000 1.272 117 L HN 1.013 nan 8.230 nan 0.000 0.421 118 T N -2.426 112.515 114.554 0.645 0.000 2.930 118 T HA 0.616 4.967 4.350 0.001 0.000 0.290 118 T C -0.616 174.381 174.700 0.494 0.000 1.052 118 T CA -0.803 61.618 62.100 0.535 0.000 1.017 118 T CB 2.418 71.622 68.868 0.560 0.000 1.137 118 T HN 0.586 nan 8.240 nan 0.000 0.511 119 D N -0.570 120.038 120.400 0.346 0.000 2.494 119 D HA 0.257 4.898 4.640 0.001 0.000 0.256 119 D C 0.968 177.297 176.300 0.048 0.000 1.197 119 D CA -0.459 53.628 54.000 0.145 0.000 1.096 119 D CB -0.174 40.745 40.800 0.198 0.000 1.191 119 D HN 0.636 nan 8.370 nan 0.000 0.608 120 H N -0.964 118.240 119.070 0.224 0.000 2.563 120 H HA 0.150 4.706 4.556 0.001 0.000 0.264 120 H C 1.176 176.605 175.328 0.168 0.000 0.957 120 H CA 0.755 56.932 56.048 0.216 0.000 1.173 120 H CB 0.610 30.461 29.762 0.148 0.000 1.420 120 H HN 0.471 nan 8.280 nan 0.000 0.551 121 K N 0.103 120.637 120.400 0.224 0.000 2.190 121 K HA 0.309 4.629 4.320 0.001 0.000 0.202 121 K C 1.133 177.812 176.600 0.131 0.000 1.045 121 K CA 0.696 57.076 56.287 0.154 0.000 0.976 121 K CB 1.037 33.610 32.500 0.121 0.000 0.849 121 K HN 0.097 nan 8.250 nan 0.000 0.468 122 G N 0.785 109.672 108.800 0.146 0.000 2.554 122 G HA2 0.387 4.347 3.960 0.001 0.000 0.306 122 G HA3 0.387 4.347 3.960 0.001 0.000 0.306 122 G C -1.493 173.499 174.900 0.154 0.000 1.320 122 G CA -1.148 44.022 45.100 0.117 0.000 0.800 122 G HN 0.060 nan 8.290 nan 0.000 0.481 123 I N 1.498 122.122 120.570 0.089 0.000 2.587 123 I HA 0.136 4.307 4.170 0.001 0.000 0.284 123 I C 1.379 177.589 176.117 0.155 0.000 1.134 123 I CA 0.193 61.565 61.300 0.119 0.000 1.410 123 I CB 0.800 38.745 38.000 -0.092 0.000 1.392 123 I HN 0.535 nan 8.210 nan 0.000 0.545 124 I N 3.104 123.832 120.570 0.262 0.000 3.941 124 I HA 0.335 4.505 4.170 0.001 0.000 0.321 124 I C -0.002 176.361 176.117 0.410 0.000 1.284 124 I CA -0.150 61.316 61.300 0.277 0.000 1.226 124 I CB 0.324 38.478 38.000 0.257 0.000 1.045 124 I HN 0.588 nan 8.210 nan 0.000 0.420 125 W N 2.605 124.015 121.300 0.184 0.000 3.953 125 W HA 0.423 5.083 4.660 0.001 0.000 0.286 125 W C -2.281 174.332 176.519 0.157 0.000 1.256 125 W CA -0.959 56.481 57.345 0.159 0.000 1.244 125 W CB 1.161 30.685 29.460 0.106 0.000 1.262 125 W HN 0.245 nan 8.180 nan 0.000 0.522 126 D N 1.938 121.896 120.400 -0.736 0.000 2.490 126 D HA 0.359 4.999 4.640 0.001 0.000 0.232 126 D C 0.518 175.921 176.300 -1.495 0.000 1.053 126 D CA -0.465 53.017 54.000 -0.864 0.000 0.914 126 D CB 1.973 42.538 40.800 -0.392 0.000 1.431 126 D HN 0.265 nan 8.370 nan 0.000 0.483 127 D N 0.112 119.880 120.400 -1.054 0.000 2.355 127 D HA 0.098 4.739 4.640 0.001 0.000 0.218 127 D C 1.668 177.833 176.300 -0.223 0.000 1.004 127 D CA 0.585 54.206 54.000 -0.630 0.000 0.880 127 D CB -0.218 40.459 40.800 -0.205 0.000 0.911 127 D HN 0.873 nan 8.370 nan 0.000 0.528 128 G N 0.567 109.256 108.800 -0.185 0.000 2.205 128 G HA2 -0.364 3.596 3.960 0.001 0.000 0.261 128 G HA3 -0.364 3.596 3.960 0.001 0.000 0.261 128 G C 1.165 176.119 174.900 0.089 0.000 0.980 128 G CA 0.354 45.469 45.100 0.026 0.000 0.632 128 G HN 0.362 nan 8.290 nan 0.000 0.533 129 N N 0.754 119.481 118.700 0.045 0.000 2.331 129 N HA 0.095 4.835 4.740 0.001 0.000 0.180 129 N C 2.521 178.109 175.510 0.129 0.000 1.019 129 N CA 1.463 54.593 53.050 0.133 0.000 0.881 129 N CB -0.412 38.221 38.487 0.244 0.000 0.972 129 N HN 0.709 nan 8.380 nan 0.000 0.435 130 A N 1.682 124.366 122.820 -0.228 0.000 1.933 130 A HA -0.175 4.145 4.320 0.001 0.000 0.218 130 A C 1.699 179.069 177.584 -0.356 0.000 1.175 130 A CA 1.097 52.715 52.037 -0.700 0.000 0.628 130 A CB -0.815 17.404 19.000 -1.302 0.000 0.814 130 A HN 0.344 nan 8.150 nan 0.000 0.444 131 H N -1.684 117.299 119.070 -0.146 0.000 2.394 131 H HA -0.215 4.341 4.556 0.001 0.000 0.297 131 H C 1.902 177.194 175.328 -0.061 0.000 1.113 131 H CA 1.843 57.832 56.048 -0.099 0.000 1.277 131 H CB -0.639 29.074 29.762 -0.082 0.000 1.370 131 H HN 0.676 nan 8.280 nan 0.000 0.506 132 F N 1.236 121.118 119.950 -0.113 0.000 2.216 132 F HA -0.211 4.317 4.527 0.001 0.000 0.300 132 F C 1.312 176.882 175.800 -0.383 0.000 1.085 132 F CA 1.041 58.857 58.000 -0.306 0.000 1.326 132 F CB -0.330 38.362 39.000 -0.514 0.000 1.027 132 F HN -0.023 nan 8.300 nan 0.000 0.497 133 Y N 0.118 120.402 120.300 -0.027 0.000 2.493 133 Y HA 0.342 4.893 4.550 0.001 0.000 0.275 133 Y C 1.751 177.577 175.900 -0.124 0.000 1.183 133 Y CA 0.169 58.220 58.100 -0.082 0.000 1.258 133 Y CB 0.074 38.587 38.460 0.089 0.000 1.108 133 Y HN 0.191 nan 8.280 nan 0.000 0.521 134 G N -0.228 108.536 108.800 -0.060 0.000 2.179 134 G HA2 -0.293 3.668 3.960 0.001 0.000 0.260 134 G HA3 -0.293 3.668 3.960 0.001 0.000 0.260 134 G C 0.004 174.860 174.900 -0.072 0.000 0.977 134 G CA 0.245 45.309 45.100 -0.060 0.000 0.641 134 G HN 0.137 nan 8.290 nan 0.000 0.533 135 V N 3.192 123.032 119.914 -0.123 0.000 2.287 135 V HA 0.293 4.414 4.120 0.001 0.000 0.246 135 V C 0.933 176.853 176.094 -0.290 0.000 1.165 135 V CA -0.335 61.828 62.300 -0.227 0.000 1.088 135 V CB -0.402 31.189 31.823 -0.386 0.000 1.242 135 V HN 0.658 nan 8.190 nan 0.000 0.497 136 N N 2.886 121.490 118.700 -0.160 0.000 2.294 136 N HA 0.046 4.786 4.740 0.001 0.000 0.248 136 N C 0.748 176.151 175.510 -0.179 0.000 1.300 136 N CA -0.432 52.557 53.050 -0.101 0.000 0.925 136 N CB 0.440 38.912 38.487 -0.026 0.000 1.188 136 N HN 0.267 nan 8.380 nan 0.000 0.512 137 D N -0.680 119.658 120.400 -0.105 0.000 2.133 137 D HA -0.144 4.497 4.640 0.001 0.000 0.195 137 D C 1.713 177.916 176.300 -0.162 0.000 0.997 137 D CA 0.817 54.729 54.000 -0.146 0.000 0.840 137 D CB -0.098 40.657 40.800 -0.074 0.000 0.947 137 D HN 0.342 nan 8.370 nan 0.000 0.452 138 L N 0.713 121.867 121.223 -0.115 0.000 1.994 138 L HA -0.110 4.231 4.340 0.001 0.000 0.208 138 L C 2.392 179.189 176.870 -0.120 0.000 1.071 138 L CA 1.265 56.044 54.840 -0.101 0.000 0.745 138 L CB -0.867 41.150 42.059 -0.071 0.000 0.892 138 L HN 0.081 nan 8.230 nan 0.000 0.431 139 I N -1.024 119.470 120.570 -0.126 0.000 2.315 139 I HA -0.324 3.846 4.170 0.001 0.000 0.248 139 I C 2.559 178.579 176.117 -0.161 0.000 1.117 139 I CA 0.597 61.824 61.300 -0.122 0.000 1.404 139 I CB -0.198 37.737 38.000 -0.108 0.000 1.071 139 I HN 0.236 nan 8.210 nan 0.000 0.419 140 L N 0.437 121.509 121.223 -0.251 0.000 2.012 140 L HA -0.276 4.064 4.340 0.001 0.000 0.210 140 L C 2.283 178.913 176.870 -0.400 0.000 1.073 140 L CA 1.752 56.360 54.840 -0.387 0.000 0.748 140 L CB -0.635 41.079 42.059 -0.575 0.000 0.891 140 L HN 0.343 nan 8.230 nan 0.000 0.431 141 D N -0.487 119.729 120.400 -0.306 0.000 2.133 141 D HA -0.182 4.458 4.640 0.001 0.000 0.195 141 D C 2.265 178.472 176.300 -0.155 0.000 0.997 141 D CA 1.839 55.703 54.000 -0.227 0.000 0.840 141 D CB 0.099 40.808 40.800 -0.151 0.000 0.947 141 D HN 0.401 nan 8.370 nan 0.000 0.452 142 S N 0.343 115.970 115.700 -0.121 0.000 2.382 142 S HA -0.117 4.354 4.470 0.001 0.000 0.228 142 S C 2.364 176.927 174.600 -0.062 0.000 1.027 142 S CA 0.598 58.752 58.200 -0.077 0.000 0.991 142 S CB -0.656 62.507 63.200 -0.061 0.000 0.823 142 S HN 0.249 nan 8.310 nan 0.000 0.469 143 L N 1.565 122.751 121.223 -0.062 0.000 1.994 143 L HA -0.045 4.295 4.340 0.001 0.000 0.208 143 L C 3.309 180.185 176.870 0.010 0.000 1.071 143 L CA 1.253 56.100 54.840 0.012 0.000 0.745 143 L CB -1.141 40.989 42.059 0.118 0.000 0.892 143 L HN 0.468 nan 8.230 nan 0.000 0.431 144 A N 0.614 123.375 122.820 -0.099 0.000 1.903 144 A HA -0.260 4.060 4.320 0.001 0.000 0.219 144 A C 2.013 179.587 177.584 -0.017 0.000 1.191 144 A CA 2.348 54.267 52.037 -0.197 0.000 0.638 144 A CB -0.700 18.134 19.000 -0.277 0.000 0.823 144 A HN 0.496 nan 8.150 nan 0.000 0.451 145 N N -1.044 117.629 118.700 -0.045 0.000 2.396 145 N HA -0.092 4.649 4.740 0.001 0.000 0.180 145 N C 1.703 177.182 175.510 -0.052 0.000 1.028 145 N CA 1.342 54.371 53.050 -0.035 0.000 0.893 145 N CB -0.335 38.131 38.487 -0.036 0.000 0.967 145 N HN 0.629 nan 8.380 nan 0.000 0.440 146 R N 0.639 121.099 120.500 -0.066 0.000 2.127 146 R HA 0.104 4.444 4.340 0.001 0.000 0.217 146 R C -0.108 175.999 176.300 -0.322 0.000 1.074 146 R CA 0.531 56.567 56.100 -0.106 0.000 0.991 146 R CB 0.052 30.311 30.300 -0.068 0.000 0.895 146 R HN -0.134 nan 8.270 nan 0.000 0.450 147 V N 2.663 122.365 119.914 -0.354 0.000 2.222 147 V HA 0.103 4.224 4.120 0.001 0.000 0.253 147 V C 0.722 176.645 176.094 -0.284 0.000 1.210 147 V CA 0.388 62.302 62.300 -0.643 0.000 1.079 147 V CB 0.537 32.196 31.823 -0.274 0.000 1.265 147 V HN 0.455 nan 8.190 nan 0.000 0.494 148 S N 2.137 117.693 115.700 -0.240 0.000 2.517 148 S HA 0.315 4.785 4.470 0.001 0.000 0.214 148 S C 0.115 174.432 174.600 -0.471 0.000 0.991 148 S CA -0.058 57.956 58.200 -0.310 0.000 0.906 148 S CB -0.013 62.992 63.200 -0.325 0.000 0.789 148 S HN 0.395 nan 8.310 nan 0.000 0.513 149 F N 1.798 121.781 119.950 0.055 0.000 2.522 149 F HA 0.595 5.122 4.527 0.001 0.000 0.324 149 F C 0.596 176.401 175.800 0.008 0.000 1.077 149 F CA -0.912 57.121 58.000 0.056 0.000 0.944 149 F CB 1.967 41.043 39.000 0.126 0.000 1.175 149 F HN -0.094 nan 8.300 nan 0.000 0.468 150 S N 1.563 117.357 115.700 0.157 0.000 2.632 150 S HA 0.171 4.642 4.470 0.001 0.000 0.267 150 S C 0.180 174.799 174.600 0.033 0.000 1.276 150 S CA -0.574 57.649 58.200 0.038 0.000 0.998 150 S CB 0.373 63.614 63.200 0.069 0.000 0.953 150 S HN 0.787 nan 8.310 nan 0.000 0.547 151 N N 0.987 119.647 118.700 -0.067 0.000 2.776 151 N HA -0.149 4.592 4.740 0.001 0.000 0.250 151 N C -1.264 174.171 175.510 -0.125 0.000 1.112 151 N CA 0.706 53.687 53.050 -0.116 0.000 0.733 151 N CB -1.395 37.050 38.487 -0.070 0.000 1.097 151 N HN 0.533 nan 8.380 nan 0.000 0.558 152 N N -0.523 118.120 118.700 -0.095 0.000 2.235 152 N HA 0.290 5.030 4.740 0.001 0.000 0.293 152 N C -0.485 175.013 175.510 -0.019 0.000 1.083 152 N CA -0.342 52.663 53.050 -0.075 0.000 0.801 152 N CB 0.655 39.103 38.487 -0.065 0.000 1.559 152 N HN 0.093 nan 8.380 nan 0.000 0.472 153 W N 1.131 122.471 121.300 0.066 0.000 2.238 153 W HA 0.275 4.935 4.660 0.001 0.000 0.321 153 W C -0.173 176.395 176.519 0.082 0.000 1.293 153 W CA -0.237 57.173 57.345 0.110 0.000 1.204 153 W CB 0.444 29.926 29.460 0.037 0.000 1.167 153 W HN 0.361 nan 8.180 nan 0.000 0.553 154 Y N 2.589 123.103 120.300 0.357 0.000 2.377 154 Y HA 0.201 4.752 4.550 0.001 0.000 0.339 154 Y C -0.320 175.736 175.900 0.260 0.000 1.011 154 Y CA -1.521 56.732 58.100 0.256 0.000 1.093 154 Y CB 0.788 39.363 38.460 0.191 0.000 1.201 154 Y HN 0.287 nan 8.280 nan 0.000 0.455 155 Y N 4.597 125.041 120.300 0.240 0.000 2.336 155 Y HA 0.611 5.161 4.550 0.001 0.000 0.335 155 Y C -1.036 174.977 175.900 0.188 0.000 1.046 155 Y CA -1.130 57.068 58.100 0.163 0.000 1.198 155 Y CB 0.224 38.740 38.460 0.093 0.000 1.182 155 Y HN 0.489 nan 8.280 nan 0.000 0.502 156 I N 6.570 126.817 120.570 -0.539 0.000 2.499 156 I HA 0.231 4.401 4.170 0.001 0.000 0.288 156 I C -0.910 174.845 176.117 -0.604 0.000 1.048 156 I CA -0.866 60.158 61.300 -0.461 0.000 1.062 156 I CB 1.738 39.670 38.000 -0.113 0.000 1.238 156 I HN 0.573 nan 8.210 nan 0.000 0.426 157 N N 6.963 125.350 118.700 -0.523 0.000 2.501 157 N HA 0.465 5.205 4.740 0.001 0.000 0.245 157 N C -1.141 174.234 175.510 -0.227 0.000 0.974 157 N CA -0.325 52.501 53.050 -0.372 0.000 0.941 157 N CB 1.309 39.683 38.487 -0.189 0.000 1.122 157 N HN 0.415 nan 8.380 nan 0.000 0.507 158 V N 1.124 120.912 119.914 -0.210 0.000 2.815 158 V HA 0.641 4.761 4.120 0.001 0.000 0.314 158 V C 0.244 176.269 176.094 -0.115 0.000 1.064 158 V CA -1.178 61.047 62.300 -0.124 0.000 0.952 158 V CB 1.670 33.446 31.823 -0.079 0.000 1.020 158 V HN 0.505 nan 8.190 nan 0.000 0.439 159 M N 4.078 123.635 119.600 -0.072 0.000 2.249 159 M HA 0.670 5.150 4.480 0.001 0.000 0.351 159 M C 0.117 176.390 176.300 -0.045 0.000 1.180 159 M CA 0.583 55.852 55.300 -0.052 0.000 1.127 159 M CB 1.047 33.628 32.600 -0.032 0.000 1.546 159 M HN 1.259 nan 8.290 nan 0.000 0.461 160 T N -0.062 114.470 114.554 -0.037 0.000 2.864 160 T HA 0.508 4.858 4.350 0.001 0.000 0.289 160 T C 0.720 175.401 174.700 -0.031 0.000 1.082 160 T CA -0.214 61.864 62.100 -0.036 0.000 1.009 160 T CB 0.945 69.794 68.868 -0.033 0.000 1.234 160 T HN 0.699 nan 8.240 nan 0.000 0.526 161 S N 0.416 116.094 115.700 -0.035 0.000 2.474 161 S HA -0.057 4.413 4.470 0.001 0.000 0.235 161 S C 1.603 176.183 174.600 -0.034 0.000 0.997 161 S CA 0.889 59.069 58.200 -0.033 0.000 0.949 161 S CB -1.103 62.075 63.200 -0.037 0.000 0.766 161 S HN 0.867 nan 8.310 nan 0.000 0.517 162 I N -2.331 118.216 120.570 -0.039 0.000 3.914 162 I HA 0.650 4.820 4.170 0.001 0.000 0.333 162 I C 0.757 176.865 176.117 -0.015 0.000 1.449 162 I CA -0.162 61.114 61.300 -0.040 0.000 1.135 162 I CB -0.197 37.758 38.000 -0.075 0.000 1.073 162 I HN 0.365 nan 8.210 nan 0.000 0.401 163 G N 1.598 110.394 108.800 -0.006 0.000 2.462 163 G HA2 -0.078 3.882 3.960 0.001 0.000 0.685 163 G HA3 -0.078 3.882 3.960 0.001 0.000 0.685 163 G C -0.494 174.412 174.900 0.010 0.000 1.295 163 G CA -0.369 44.740 45.100 0.015 0.000 0.941 163 G HN 0.610 nan 8.290 nan 0.000 0.554 164 S N 0.109 115.824 115.700 0.024 0.000 2.580 164 S HA 0.781 5.251 4.470 0.001 0.000 0.274 164 S C 0.074 174.624 174.600 -0.084 0.000 1.329 164 S CA -0.438 57.730 58.200 -0.054 0.000 1.036 164 S CB 1.674 64.839 63.200 -0.058 0.000 0.919 164 S HN 0.788 nan 8.310 nan 0.000 0.515 165 R N 1.582 121.950 120.500 -0.219 0.000 2.599 165 R HA 0.404 4.744 4.340 0.001 0.000 0.295 165 R C -0.897 175.199 176.300 -0.340 0.000 0.963 165 R CA -0.472 55.555 56.100 -0.122 0.000 0.883 165 R CB 1.165 31.478 30.300 0.021 0.000 1.171 165 R HN 0.808 nan 8.270 nan 0.000 0.450 166 H N 3.492 122.628 119.070 0.109 0.000 2.587 166 H HA 0.472 5.029 4.556 0.001 0.000 0.325 166 H C -0.114 175.304 175.328 0.150 0.000 1.012 166 H CA -0.419 55.714 56.048 0.140 0.000 1.213 166 H CB 1.832 31.747 29.762 0.256 0.000 1.431 166 H HN 0.266 nan 8.280 nan 0.000 0.492 167 M N 3.014 122.705 119.600 0.151 0.000 2.501 167 M HA 0.275 4.756 4.480 0.001 0.000 0.293 167 M C -1.215 175.177 176.300 0.152 0.000 1.192 167 M CA -1.021 54.355 55.300 0.128 0.000 0.886 167 M CB 2.929 35.578 32.600 0.081 0.000 1.710 167 M HN 0.216 nan 8.290 nan 0.000 0.457 168 L N 2.686 123.984 121.223 0.125 0.000 2.296 168 L HA 0.701 5.042 4.340 0.001 0.000 0.286 168 L C -0.973 176.098 176.870 0.335 0.000 1.023 168 L CA -0.363 54.559 54.840 0.137 0.000 0.812 168 L CB 1.786 43.640 42.059 -0.342 0.000 1.223 168 L HN 0.408 nan 8.230 nan 0.000 0.421 169 V N 4.238 124.443 119.914 0.485 0.000 2.656 169 V HA 0.734 4.855 4.120 0.001 0.000 0.307 169 V C -0.389 175.947 176.094 0.403 0.000 1.051 169 V CA -0.833 61.706 62.300 0.398 0.000 0.893 169 V CB 2.024 33.998 31.823 0.251 0.000 0.999 169 V HN 0.834 nan 8.190 nan 0.000 0.426 170 R N 3.517 124.083 120.500 0.110 0.000 2.774 170 R HA 0.860 5.200 4.340 0.001 0.000 0.272 170 R C -1.007 175.140 176.300 -0.254 0.000 1.000 170 R CA -1.070 54.946 56.100 -0.140 0.000 0.906 170 R CB 2.620 32.529 30.300 -0.652 0.000 1.227 170 R HN 0.787 nan 8.270 nan 0.000 0.468 171 R N 0.921 121.189 120.500 -0.387 0.000 2.888 171 R HA 0.745 5.085 4.340 0.001 0.000 0.266 171 R C -1.601 174.519 176.300 -0.299 0.000 1.020 171 R CA -0.920 54.797 56.100 -0.639 0.000 0.963 171 R CB 2.420 31.869 30.300 -1.419 0.000 1.197 171 R HN 0.334 nan 8.270 nan 0.000 0.481 172 V N 2.376 122.167 119.914 -0.205 0.000 2.808 172 V HA 0.439 4.560 4.120 0.001 0.000 0.308 172 V C -2.412 173.696 176.094 0.024 0.000 1.099 172 V CA -2.062 60.148 62.300 -0.151 0.000 0.920 172 V CB 2.694 34.257 31.823 -0.434 0.000 1.014 172 V HN 0.825 nan 8.190 nan 0.000 0.425 173 P HA 0.244 nan 4.420 nan 0.000 0.271 173 P C -1.000 176.164 177.300 -0.228 0.000 1.216 173 P CA -0.109 62.878 63.100 -0.189 0.000 0.771 173 P CB 0.711 32.332 31.700 -0.131 0.000 0.864 174 I N 4.302 124.669 120.570 -0.338 0.000 2.297 174 I HA 0.279 4.449 4.170 0.001 0.000 0.291 174 I C 0.702 176.632 176.117 -0.312 0.000 1.033 174 I CA -0.537 60.600 61.300 -0.271 0.000 1.253 174 I CB 0.064 37.905 38.000 -0.265 0.000 1.396 174 I HN 0.215 nan 8.210 nan 0.000 0.476 175 L N 4.756 125.856 121.223 -0.205 0.000 2.360 175 L HA 0.409 4.750 4.340 0.001 0.000 0.271 175 L C 0.270 177.056 176.870 -0.140 0.000 1.057 175 L CA -0.738 54.000 54.840 -0.169 0.000 0.803 175 L CB 1.444 43.432 42.059 -0.118 0.000 1.207 175 L HN 0.425 nan 8.230 nan 0.000 0.445 176 D N 2.582 122.910 120.400 -0.120 0.000 2.380 176 D HA 0.213 4.853 4.640 0.001 0.000 0.230 176 D C -1.863 174.397 176.300 -0.066 0.000 1.154 176 D CA -1.915 52.033 54.000 -0.086 0.000 0.859 176 D CB 1.746 42.501 40.800 -0.075 0.000 1.045 176 D HN 0.167 nan 8.370 nan 0.000 0.495 177 P HA -0.077 nan 4.420 nan 0.000 0.230 177 P C 1.078 178.354 177.300 -0.038 0.000 1.158 177 P CA 0.671 63.742 63.100 -0.048 0.000 0.769 177 P CB 0.261 31.934 31.700 -0.044 0.000 0.807 178 S N -2.224 113.454 115.700 -0.037 0.000 2.501 178 S HA -0.017 4.453 4.470 0.001 0.000 0.220 178 S C 1.588 176.170 174.600 -0.029 0.000 0.997 178 S CA 1.224 59.406 58.200 -0.030 0.000 0.919 178 S CB -1.230 61.954 63.200 -0.027 0.000 0.778 178 S HN 0.244 nan 8.310 nan 0.000 0.523 179 T N -4.275 110.258 114.554 -0.035 0.000 2.975 179 T HA 0.524 4.874 4.350 0.001 0.000 0.261 179 T C 1.589 176.267 174.700 -0.036 0.000 0.984 179 T CA 0.702 62.782 62.100 -0.033 0.000 0.911 179 T CB 0.037 68.885 68.868 -0.033 0.000 1.127 179 T HN 1.137 nan 8.240 nan 0.000 0.514 180 G N 1.699 110.473 108.800 -0.043 0.000 2.184 180 G HA2 -0.293 3.668 3.960 0.001 0.000 0.264 180 G HA3 -0.293 3.668 3.960 0.001 0.000 0.264 180 G C -0.141 174.726 174.900 -0.055 0.000 0.975 180 G CA 0.364 45.436 45.100 -0.046 0.000 0.642 180 G HN 0.849 nan 8.290 nan 0.000 0.536 181 E N 0.344 120.508 120.200 -0.060 0.000 2.465 181 E HA 0.299 4.649 4.350 0.001 0.000 0.260 181 E C 0.324 176.861 176.600 -0.105 0.000 0.980 181 E CA -0.210 56.150 56.400 -0.067 0.000 0.927 181 E CB 0.507 30.171 29.700 -0.061 0.000 0.934 181 E HN 0.156 nan 8.360 nan 0.000 0.459 182 V N 7.687 127.546 119.914 -0.093 0.000 2.353 182 V HA 0.022 4.143 4.120 0.001 0.000 0.264 182 V C 1.233 177.210 176.094 -0.194 0.000 1.049 182 V CA -0.027 62.166 62.300 -0.177 0.000 0.896 182 V CB 0.679 32.425 31.823 -0.129 0.000 1.025 182 V HN 0.754 nan 8.190 nan 0.000 0.475 183 L N 3.949 124.919 121.223 -0.422 0.000 2.156 183 L HA 0.312 4.652 4.340 0.001 0.000 0.208 183 L C 1.338 177.722 176.870 -0.809 0.000 1.095 183 L CA 1.398 55.882 54.840 -0.593 0.000 0.770 183 L CB -0.265 41.262 42.059 -0.887 0.000 0.914 183 L HN 0.843 nan 8.230 nan 0.000 0.439 184 G N -1.712 106.535 108.800 -0.921 0.000 2.399 184 G HA2 0.280 4.240 3.960 0.001 0.000 0.256 184 G HA3 0.280 4.240 3.960 0.001 0.000 0.256 184 G C -1.842 172.556 174.900 -0.838 0.000 1.236 184 G CA -0.780 43.852 45.100 -0.781 0.000 0.914 184 G HN -0.155 nan 8.290 nan 0.000 0.482 185 F N 0.350 120.355 119.950 0.092 0.000 2.565 185 F HA 0.736 5.263 4.527 0.001 0.000 0.313 185 F C 0.435 176.376 175.800 0.235 0.000 1.091 185 F CA -0.750 57.298 58.000 0.081 0.000 0.915 185 F CB 2.683 41.690 39.000 0.011 0.000 1.208 185 F HN 0.447 nan 8.300 nan 0.000 0.453 186 S N 2.539 118.406 115.700 0.278 0.000 2.442 186 S HA 0.707 5.178 4.470 0.001 0.000 0.297 186 S C -1.144 173.541 174.600 0.143 0.000 1.131 186 S CA -0.356 58.032 58.200 0.312 0.000 1.092 186 S CB 0.058 63.456 63.200 0.330 0.000 0.998 186 S HN 0.368 nan 8.310 nan 0.000 0.478 187 F N 3.601 123.432 119.950 -0.198 0.000 2.450 187 F HA 0.552 5.079 4.527 0.001 0.000 0.332 187 F C 0.445 175.930 175.800 -0.525 0.000 1.093 187 F CA -0.950 56.761 58.000 -0.482 0.000 1.003 187 F CB 1.598 39.852 39.000 -1.244 0.000 1.151 187 F HN 0.465 nan 8.300 nan 0.000 0.474 188 N N 1.182 119.672 118.700 -0.351 0.000 2.346 188 N HA 0.701 5.442 4.740 0.001 0.000 0.289 188 N C -1.412 173.986 175.510 -0.186 0.000 1.027 188 N CA -0.578 52.249 53.050 -0.372 0.000 0.864 188 N CB 2.010 40.172 38.487 -0.541 0.000 1.370 188 N HN 0.685 nan 8.380 nan 0.000 0.481 189 A N 1.577 124.160 122.820 -0.394 0.000 2.331 189 A HA 0.670 4.991 4.320 0.001 0.000 0.320 189 A C -0.836 176.521 177.584 -0.380 0.000 1.138 189 A CA -0.577 51.184 52.037 -0.461 0.000 0.790 189 A CB 0.827 19.169 19.000 -1.097 0.000 1.206 189 A HN 0.396 nan 8.150 nan 0.000 0.470 190 V N 3.227 123.083 119.914 -0.098 0.000 2.370 190 V HA 0.289 4.409 4.120 0.001 0.000 0.279 190 V C -0.031 176.058 176.094 -0.008 0.000 1.029 190 V CA -0.525 61.758 62.300 -0.027 0.000 0.870 190 V CB 1.373 33.282 31.823 0.142 0.000 0.984 190 V HN 0.616 nan 8.190 nan 0.000 0.451 191 V N 6.909 126.790 119.914 -0.055 0.000 2.408 191 V HA 0.207 4.327 4.120 0.001 0.000 0.267 191 V C 1.063 177.230 176.094 0.120 0.000 1.047 191 V CA -0.046 62.260 62.300 0.009 0.000 0.937 191 V CB 1.160 32.866 31.823 -0.195 0.000 0.999 191 V HN 0.765 nan 8.190 nan 0.000 0.472 192 L N 2.474 123.814 121.223 0.194 0.000 2.270 192 L HA 0.086 4.426 4.340 0.001 0.000 0.210 192 L C 0.915 177.897 176.870 0.188 0.000 1.104 192 L CA 0.514 55.481 54.840 0.212 0.000 0.804 192 L CB -0.097 42.117 42.059 0.257 0.000 0.937 192 L HN 0.655 nan 8.230 nan 0.000 0.450 193 D N 2.134 122.666 120.400 0.220 0.000 2.434 193 D HA -0.038 4.603 4.640 0.001 0.000 0.252 193 D C 0.001 176.426 176.300 0.209 0.000 1.185 193 D CA 0.366 54.493 54.000 0.212 0.000 0.886 193 D CB 0.210 41.167 40.800 0.263 0.000 1.148 193 D HN 0.251 nan 8.370 nan 0.000 0.483 194 N N 1.591 120.392 118.700 0.168 0.000 2.727 194 N HA -0.219 4.521 4.740 0.001 0.000 0.249 194 N C -0.375 175.257 175.510 0.205 0.000 1.048 194 N CA 0.075 53.233 53.050 0.179 0.000 0.714 194 N CB -0.885 37.716 38.487 0.190 0.000 0.959 194 N HN 0.391 nan 8.380 nan 0.000 0.544 195 N N 0.712 119.508 118.700 0.160 0.000 2.868 195 N HA 0.077 4.817 4.740 0.001 0.000 0.252 195 N C 0.641 176.215 175.510 0.106 0.000 1.130 195 N CA -0.226 52.910 53.050 0.143 0.000 1.026 195 N CB 0.014 38.561 38.487 0.100 0.000 1.335 195 N HN 0.266 nan 8.380 nan 0.000 0.516 196 F N 3.616 123.586 119.950 0.034 0.000 2.045 196 F HA -0.335 4.193 4.527 0.001 0.000 0.297 196 F C 2.069 177.850 175.800 -0.033 0.000 1.114 196 F CA 2.367 60.371 58.000 0.007 0.000 1.207 196 F CB -0.176 38.834 39.000 0.016 0.000 0.964 196 F HN 0.513 nan 8.300 nan 0.000 0.486 197 A N -0.181 122.687 122.820 0.080 0.000 1.933 197 A HA -0.164 4.156 4.320 0.001 0.000 0.218 197 A C 2.067 179.497 177.584 -0.256 0.000 1.175 197 A CA 1.751 53.755 52.037 -0.055 0.000 0.628 197 A CB -1.166 17.855 19.000 0.035 0.000 0.814 197 A HN 0.539 nan 8.150 nan 0.000 0.444 198 L N -1.194 119.853 121.223 -0.293 0.000 2.109 198 L HA -0.066 4.275 4.340 0.001 0.000 0.207 198 L C 2.212 178.906 176.870 -0.292 0.000 1.086 198 L CA 1.739 56.312 54.840 -0.445 0.000 0.760 198 L CB -0.476 41.320 42.059 -0.439 0.000 0.910 198 L HN 0.248 nan 8.230 nan 0.000 0.437 199 M N -0.570 118.886 119.600 -0.241 0.000 2.117 199 M HA -0.130 4.350 4.480 0.001 0.000 0.262 199 M C 2.121 178.248 176.300 -0.288 0.000 1.065 199 M CA 1.333 56.501 55.300 -0.220 0.000 1.114 199 M CB -1.348 31.138 32.600 -0.189 0.000 1.361 199 M HN 0.241 nan 8.290 nan 0.000 0.408 200 E N 0.187 120.120 120.200 -0.446 0.000 2.106 200 E HA -0.150 4.200 4.350 0.001 0.000 0.192 200 E C 2.052 178.513 176.600 -0.231 0.000 0.984 200 E CA 0.983 57.145 56.400 -0.397 0.000 0.806 200 E CB -0.306 29.064 29.700 -0.549 0.000 0.750 200 E HN 0.489 nan 8.360 nan 0.000 0.458 201 K N 0.554 120.818 120.400 -0.226 0.000 2.001 201 K HA -0.058 4.263 4.320 0.001 0.000 0.208 201 K C 2.310 178.836 176.600 -0.123 0.000 1.048 201 K CA 0.752 56.940 56.287 -0.165 0.000 0.932 201 K CB -0.126 32.245 32.500 -0.216 0.000 0.715 201 K HN -0.005 nan 8.250 nan 0.000 0.437 202 L N 1.008 122.152 121.223 -0.131 0.000 2.012 202 L HA -0.248 4.092 4.340 0.001 0.000 0.210 202 L C 2.610 179.442 176.870 -0.063 0.000 1.073 202 L CA 1.664 56.460 54.840 -0.073 0.000 0.748 202 L CB -0.518 41.510 42.059 -0.052 0.000 0.891 202 L HN 0.231 nan 8.230 nan 0.000 0.431 203 K N -0.008 120.342 120.400 -0.083 0.000 1.973 203 K HA -0.242 4.078 4.320 0.001 0.000 0.212 203 K C 2.449 179.019 176.600 -0.050 0.000 1.047 203 K CA 1.974 58.223 56.287 -0.063 0.000 0.937 203 K CB -0.317 32.136 32.500 -0.079 0.000 0.721 203 K HN 0.175 nan 8.250 nan 0.000 0.440 204 S N 0.445 116.106 115.700 -0.063 0.000 2.374 204 S HA -0.181 4.289 4.470 0.001 0.000 0.227 204 S C 1.562 176.144 174.600 -0.030 0.000 1.037 204 S CA 1.727 59.901 58.200 -0.044 0.000 1.024 204 S CB -0.322 62.848 63.200 -0.051 0.000 0.861 204 S HN 0.454 nan 8.310 nan 0.000 0.456 205 E N 0.321 120.502 120.200 -0.032 0.000 2.478 205 E HA 0.059 4.409 4.350 0.001 0.000 0.194 205 E C 1.743 178.337 176.600 -0.009 0.000 1.045 205 E CA 0.660 57.050 56.400 -0.017 0.000 0.868 205 E CB 0.163 29.854 29.700 -0.014 0.000 0.885 205 E HN 0.783 nan 8.360 nan 0.000 0.505 206 S N -0.106 115.587 115.700 -0.013 0.000 2.512 206 S HA 0.044 4.514 4.470 0.001 0.000 0.216 206 S C 0.817 175.413 174.600 -0.006 0.000 1.006 206 S CA -0.341 57.855 58.200 -0.006 0.000 0.915 206 S CB 0.226 63.422 63.200 -0.007 0.000 0.824 206 S HN 0.081 nan 8.310 nan 0.000 0.497 207 N N 1.256 119.951 118.700 -0.008 0.000 2.708 207 N HA -0.126 4.615 4.740 0.001 0.000 0.251 207 N C 0.255 175.764 175.510 -0.002 0.000 1.123 207 N CA 1.020 54.067 53.050 -0.005 0.000 0.739 207 N CB -2.085 36.401 38.487 -0.002 0.000 1.113 207 N HN 0.776 nan 8.380 nan 0.000 0.561 208 V N -2.656 117.255 119.914 -0.005 0.000 3.214 208 V HA 0.314 4.434 4.120 0.001 0.000 0.306 208 V C 1.435 177.533 176.094 0.007 0.000 1.078 208 V CA -0.098 62.200 62.300 -0.002 0.000 1.077 208 V CB 1.168 32.985 31.823 -0.011 0.000 1.121 208 V HN -0.095 nan 8.190 nan 0.000 0.468 209 D N 0.742 121.157 120.400 0.024 0.000 2.213 209 D HA 0.113 4.754 4.640 0.001 0.000 0.205 209 D C 0.333 176.675 176.300 0.071 0.000 0.961 209 D CA 1.182 55.215 54.000 0.056 0.000 0.853 209 D CB 0.086 40.946 40.800 0.099 0.000 0.967 209 D HN 0.666 nan 8.370 nan 0.000 0.496 210 N N -0.752 117.987 118.700 0.065 0.000 2.710 210 N HA 0.268 5.008 4.740 0.001 0.000 0.257 210 N C -1.343 174.178 175.510 0.019 0.000 1.327 210 N CA -0.475 52.615 53.050 0.065 0.000 0.861 210 N CB 3.168 41.759 38.487 0.174 0.000 1.532 210 N HN -0.189 nan 8.380 nan 0.000 0.499 211 V N -1.603 118.314 119.914 0.005 0.000 2.789 211 V HA 0.809 4.929 4.120 0.001 0.000 0.311 211 V C -0.658 175.432 176.094 -0.006 0.000 1.073 211 V CA -0.713 61.578 62.300 -0.015 0.000 0.921 211 V CB 1.678 33.481 31.823 -0.033 0.000 1.009 211 V HN 0.287 nan 8.190 nan 0.000 0.426 212 V N 4.957 124.863 119.914 -0.014 0.000 2.531 212 V HA 0.511 4.631 4.120 0.001 0.000 0.301 212 V C -0.423 175.655 176.094 -0.027 0.000 1.034 212 V CA -0.487 61.807 62.300 -0.010 0.000 0.865 212 V CB 1.549 33.368 31.823 -0.005 0.000 0.995 212 V HN 0.921 nan 8.190 nan 0.000 0.424 213 L N 7.414 128.623 121.223 -0.023 0.000 2.276 213 L HA 0.776 5.117 4.340 0.001 0.000 0.286 213 L C -0.204 176.632 176.870 -0.058 0.000 1.061 213 L CA 0.187 55.003 54.840 -0.039 0.000 0.807 213 L CB 1.446 43.498 42.059 -0.012 0.000 1.177 213 L HN 0.623 nan 8.230 nan 0.000 0.429 214 V N 2.543 122.408 119.914 -0.080 0.000 2.823 214 V HA 0.976 5.097 4.120 0.001 0.000 0.312 214 V C -0.252 175.773 176.094 -0.115 0.000 1.072 214 V CA -0.535 61.712 62.300 -0.088 0.000 0.937 214 V CB 1.372 33.160 31.823 -0.060 0.000 1.013 214 V HN 1.045 nan 8.190 nan 0.000 0.430 215 A N 2.922 125.668 122.820 -0.124 0.000 2.249 215 A HA 0.706 5.027 4.320 0.001 0.000 0.314 215 A C 0.712 178.282 177.584 -0.024 0.000 1.290 215 A CA 0.211 52.197 52.037 -0.084 0.000 0.893 215 A CB 0.199 19.136 19.000 -0.105 0.000 1.165 215 A HN 1.648 nan 8.150 nan 0.000 0.530 216 N N 1.469 120.158 118.700 -0.017 0.000 3.070 216 N HA -0.313 4.427 4.740 0.001 0.000 0.180 216 N C 0.459 175.956 175.510 -0.022 0.000 0.295 216 N CA 3.101 56.145 53.050 -0.010 0.000 1.944 216 N CB -0.945 37.552 38.487 0.017 0.000 1.313 216 N HN 1.138 nan 8.380 nan 0.000 0.398 217 S N -2.214 113.478 115.700 -0.012 0.000 2.745 217 S HA 0.412 4.883 4.470 0.001 0.000 0.232 217 S C -0.826 173.769 174.600 -0.009 0.000 0.804 217 S CA -0.409 57.780 58.200 -0.018 0.000 1.071 217 S CB 0.570 63.760 63.200 -0.017 0.000 1.480 217 S HN 0.376 nan 8.310 nan 0.000 0.467 218 V N 4.482 124.391 119.914 -0.009 0.000 2.432 218 V HA 0.431 4.551 4.120 0.001 0.000 0.275 218 V C -2.171 173.907 176.094 -0.028 0.000 1.043 218 V CA -1.976 60.322 62.300 -0.003 0.000 0.925 218 V CB 1.086 32.921 31.823 0.020 0.000 0.985 218 V HN 0.289 nan 8.190 nan 0.000 0.466 219 P HA 0.186 nan 4.420 nan 0.000 0.271 219 P C 0.078 177.368 177.300 -0.017 0.000 1.220 219 P CA 0.137 63.228 63.100 -0.016 0.000 0.768 219 P CB 1.121 32.825 31.700 0.006 0.000 0.848 220 L N 1.473 122.675 121.223 -0.035 0.000 2.685 220 L HA 0.512 4.852 4.340 0.001 0.000 0.235 220 L C 0.999 177.891 176.870 0.036 0.000 1.070 220 L CA 0.210 55.038 54.840 -0.021 0.000 0.888 220 L CB 0.132 42.119 42.059 -0.120 0.000 1.203 220 L HN 0.374 nan 8.230 nan 0.000 0.499 221 A N 0.860 123.697 122.820 0.027 0.000 2.608 221 A HA 0.684 5.004 4.320 0.001 0.000 0.292 221 A C -1.650 175.951 177.584 0.028 0.000 1.066 221 A CA -0.444 51.621 52.037 0.047 0.000 0.676 221 A CB 1.540 20.575 19.000 0.058 0.000 1.277 221 A HN 0.317 nan 8.150 nan 0.000 0.413 222 N N -1.624 117.097 118.700 0.034 0.000 2.823 222 N HA 0.499 5.239 4.740 0.001 0.000 0.251 222 N C -0.274 175.241 175.510 0.009 0.000 1.392 222 N CA -0.022 53.041 53.050 0.022 0.000 0.864 222 N CB 1.443 39.954 38.487 0.040 0.000 1.481 222 N HN 0.699 nan 8.380 nan 0.000 0.508 223 S N -0.401 115.295 115.700 -0.007 0.000 2.575 223 S HA 0.271 4.741 4.470 0.001 0.000 0.237 223 S C 0.052 174.661 174.600 0.016 0.000 0.975 223 S CA -0.705 57.473 58.200 -0.036 0.000 0.960 223 S CB -0.222 62.927 63.200 -0.084 0.000 0.822 223 S HN 0.468 nan 8.310 nan 0.000 0.472 224 L N 2.118 123.367 121.223 0.044 0.000 2.462 224 L HA 0.243 4.584 4.340 0.001 0.000 0.272 224 L C 1.432 178.321 176.870 0.031 0.000 1.166 224 L CA 0.217 55.080 54.840 0.039 0.000 0.880 224 L CB 0.086 42.172 42.059 0.046 0.000 1.142 224 L HN 0.316 nan 8.230 nan 0.000 0.473 225 I N 2.378 122.953 120.570 0.007 0.000 2.233 225 I HA -0.118 4.053 4.170 0.001 0.000 0.243 225 I C 1.683 177.797 176.117 -0.006 0.000 1.093 225 I CA 1.508 62.815 61.300 0.012 0.000 1.380 225 I CB -0.116 37.885 38.000 0.002 0.000 1.067 225 I HN 0.964 nan 8.210 nan 0.000 0.413 226 G N 0.333 109.108 108.800 -0.043 0.000 2.227 226 G HA2 -0.188 3.772 3.960 0.001 0.000 0.168 226 G HA3 -0.188 3.772 3.960 0.001 0.000 0.168 226 G C 0.453 175.311 174.900 -0.070 0.000 1.006 226 G CA 0.259 45.330 45.100 -0.048 0.000 0.684 226 G HN 0.447 nan 8.290 nan 0.000 0.489 227 D N 0.949 121.298 120.400 -0.085 0.000 2.402 227 D HA 0.132 4.772 4.640 0.001 0.000 0.216 227 D C 0.669 176.886 176.300 -0.139 0.000 1.128 227 D CA 0.260 54.208 54.000 -0.087 0.000 0.833 227 D CB 0.015 40.780 40.800 -0.058 0.000 0.971 227 D HN 0.551 nan 8.370 nan 0.000 0.503 228 E N 0.953 121.008 120.200 -0.242 0.000 2.280 228 E HA 0.255 4.605 4.350 0.001 0.000 0.264 228 E C -1.784 174.594 176.600 -0.370 0.000 1.064 228 E CA -1.661 54.504 56.400 -0.392 0.000 0.900 228 E CB 0.289 29.560 29.700 -0.715 0.000 1.123 228 E HN -0.205 nan 8.360 nan 0.000 0.418 229 P HA -0.066 nan 4.420 nan 0.000 0.223 229 P C -0.503 176.785 177.300 -0.021 0.000 1.144 229 P CA 1.337 64.386 63.100 -0.085 0.000 0.783 229 P CB -0.310 31.430 31.700 0.067 0.000 0.771 230 Y N -1.647 118.653 120.300 0.001 0.000 2.545 230 Y HA 0.633 5.184 4.550 0.001 0.000 0.348 230 Y C -0.012 175.889 175.900 0.002 0.000 1.002 230 Y CA -2.234 55.867 58.100 0.000 0.000 1.039 230 Y CB 0.456 38.915 38.460 -0.002 0.000 1.271 230 Y HN -0.245 nan 8.280 nan 0.000 0.467 231 N N -0.181 118.616 118.700 0.160 0.000 2.604 231 N HA 0.253 4.993 4.740 0.001 0.000 0.297 231 N C 0.396 176.013 175.510 0.179 0.000 1.266 231 N CA -0.757 52.366 53.050 0.121 0.000 0.961 231 N CB 0.611 39.132 38.487 0.058 0.000 1.166 231 N HN 0.525 nan 8.380 nan 0.000 0.601 232 V N -0.057 119.926 119.914 0.115 0.000 2.343 232 V HA -0.202 3.919 4.120 0.001 0.000 0.247 232 V C 2.493 178.622 176.094 0.058 0.000 1.051 232 V CA 2.519 64.872 62.300 0.088 0.000 1.036 232 V CB -1.521 30.338 31.823 0.060 0.000 0.654 232 V HN 0.842 nan 8.190 nan 0.000 0.451 233 A N 0.118 122.968 122.820 0.051 0.000 1.917 233 A HA -0.294 4.027 4.320 0.001 0.000 0.219 233 A C 1.968 179.572 177.584 0.034 0.000 1.182 233 A CA 2.208 54.266 52.037 0.035 0.000 0.633 233 A CB -0.674 18.344 19.000 0.031 0.000 0.819 233 A HN 0.573 nan 8.150 nan 0.000 0.448 234 D N -0.282 120.151 120.400 0.056 0.000 2.144 234 D HA -0.097 4.543 4.640 0.001 0.000 0.199 234 D C 2.063 178.366 176.300 0.005 0.000 0.984 234 D CA 1.420 55.449 54.000 0.047 0.000 0.834 234 D CB -0.534 40.325 40.800 0.098 0.000 0.955 234 D HN 0.261 nan 8.370 nan 0.000 0.465 235 V N 1.145 121.059 119.914 -0.001 0.000 2.295 235 V HA -0.205 3.915 4.120 0.001 0.000 0.246 235 V C 2.652 178.718 176.094 -0.047 0.000 1.049 235 V CA 1.070 63.330 62.300 -0.068 0.000 1.024 235 V CB -0.518 31.267 31.823 -0.064 0.000 0.648 235 V HN 0.180 nan 8.190 nan 0.000 0.447 236 L N -0.593 120.618 121.223 -0.019 0.000 2.261 236 L HA -0.182 4.158 4.340 0.001 0.000 0.216 236 L C 1.518 178.377 176.870 -0.019 0.000 1.114 236 L CA 1.042 55.871 54.840 -0.018 0.000 0.777 236 L CB -0.350 41.706 42.059 -0.005 0.000 0.910 236 L HN 0.384 nan 8.230 nan 0.000 0.440 237 Q N 0.673 120.464 119.800 -0.016 0.000 2.837 237 Q HA 0.090 4.430 4.340 0.001 0.000 0.235 237 Q C -0.317 175.670 176.000 -0.023 0.000 1.348 237 Q CA -0.086 55.708 55.803 -0.014 0.000 0.990 237 Q CB 0.207 28.941 28.738 -0.006 0.000 1.570 237 Q HN 0.135 nan 8.270 nan 0.000 0.575 249 L N 1.865 123.044 121.223 -0.073 0.000 2.356 249 L HA 0.492 4.833 4.340 0.001 0.000 0.282 249 L C -0.601 176.216 176.870 -0.088 0.000 1.132 249 L CA -0.040 54.761 54.840 -0.065 0.000 0.923 249 L CB 0.430 42.463 42.059 -0.044 0.000 1.278 249 L HN -0.101 nan 8.230 nan 0.000 0.436 250 V N 6.630 126.487 119.914 -0.096 0.000 2.432 250 V HA 0.379 4.500 4.120 0.001 0.000 0.275 250 V C 0.378 176.430 176.094 -0.071 0.000 1.043 250 V CA -0.291 61.949 62.300 -0.100 0.000 0.925 250 V CB 1.268 33.024 31.823 -0.113 0.000 0.985 250 V HN 0.525 nan 8.190 nan 0.000 0.466 251 I N 4.130 124.662 120.570 -0.064 0.000 2.436 251 I HA 0.374 4.544 4.170 0.001 0.000 0.289 251 I C 0.180 176.266 176.117 -0.051 0.000 1.010 251 I CA -0.478 60.792 61.300 -0.050 0.000 1.098 251 I CB 1.813 39.789 38.000 -0.041 0.000 1.266 251 I HN 0.563 nan 8.210 nan 0.000 0.434 252 E N 5.023 125.193 120.200 -0.050 0.000 2.223 252 E HA 0.243 4.594 4.350 0.001 0.000 0.282 252 E C -0.782 175.787 176.600 -0.051 0.000 1.046 252 E CA -0.079 56.290 56.400 -0.053 0.000 0.857 252 E CB 1.283 30.952 29.700 -0.052 0.000 1.055 252 E HN 0.440 nan 8.360 nan 0.000 0.409 253 T N 5.439 119.960 114.554 -0.054 0.000 2.809 253 T HA 0.316 4.667 4.350 0.001 0.000 0.296 253 T C -2.478 172.182 174.700 -0.066 0.000 1.015 253 T CA -1.749 60.324 62.100 -0.045 0.000 0.954 253 T CB 1.337 70.193 68.868 -0.019 0.000 0.950 253 T HN 0.177 nan 8.240 nan 0.000 0.450 254 P HA 0.265 nan 4.420 nan 0.000 0.276 254 P C -0.442 176.790 177.300 -0.114 0.000 1.230 254 P CA -0.675 62.357 63.100 -0.113 0.000 0.776 254 P CB 0.462 32.092 31.700 -0.117 0.000 0.888 255 I N 3.707 124.164 120.570 -0.188 0.000 2.352 255 I HA 0.130 4.300 4.170 0.001 0.000 0.290 255 I C 0.129 176.155 176.117 -0.152 0.000 1.036 255 I CA -0.389 60.771 61.300 -0.233 0.000 1.336 255 I CB 0.641 38.301 38.000 -0.567 0.000 1.407 255 I HN 0.050 nan 8.210 nan 0.000 0.497 256 V N 7.929 127.862 119.914 0.033 0.000 2.370 256 V HA 0.390 4.510 4.120 0.001 0.000 0.283 256 V C 0.123 176.247 176.094 0.050 0.000 1.023 256 V CA -0.616 61.640 62.300 -0.073 0.000 0.857 256 V CB 2.099 33.768 31.823 -0.256 0.000 0.985 256 V HN 0.415 nan 8.190 nan 0.000 0.443 257 V N 4.823 124.741 119.914 0.007 0.000 2.487 257 V HA 0.469 4.589 4.120 0.001 0.000 0.298 257 V C 0.563 176.692 176.094 0.059 0.000 1.028 257 V CA -0.690 61.646 62.300 0.060 0.000 0.860 257 V CB 1.346 33.203 31.823 0.055 0.000 0.991 257 V HN 0.985 nan 8.190 nan 0.000 0.427 258 N N 4.255 123.013 118.700 0.096 0.000 2.735 258 N HA -0.270 4.471 4.740 0.001 0.000 0.248 258 N C 0.748 176.260 175.510 0.004 0.000 1.083 258 N CA 1.559 54.638 53.050 0.048 0.000 0.703 258 N CB -0.829 37.648 38.487 -0.016 0.000 1.005 258 N HN 1.744 nan 8.380 nan 0.000 0.550 259 A N -3.284 119.543 122.820 0.012 0.000 2.979 259 A HA -0.235 4.085 4.320 0.001 0.000 0.260 259 A C 0.201 177.761 177.584 -0.041 0.000 1.282 259 A CA 1.328 53.352 52.037 -0.021 0.000 0.971 259 A CB -1.828 17.159 19.000 -0.022 0.000 1.124 259 A HN 0.825 nan 8.150 nan 0.000 0.826 260 V N 1.046 120.939 119.914 -0.036 0.000 2.448 260 V HA 0.516 4.637 4.120 0.001 0.000 0.295 260 V C 0.640 176.702 176.094 -0.052 0.000 1.025 260 V CA -0.040 62.237 62.300 -0.039 0.000 0.859 260 V CB 1.749 33.558 31.823 -0.023 0.000 0.988 260 V HN 0.453 nan 8.190 nan 0.000 0.431 261 T N 3.986 118.499 114.554 -0.069 0.000 2.834 261 T HA 0.309 4.659 4.350 0.001 0.000 0.298 261 T C 0.628 175.277 174.700 -0.086 0.000 0.966 261 T CA 0.019 62.062 62.100 -0.095 0.000 1.141 261 T CB 0.549 69.361 68.868 -0.094 0.000 0.905 261 T HN 0.981 nan 8.240 nan 0.000 0.535 262 T N -0.201 114.265 114.554 -0.147 0.000 2.884 262 T HA 0.285 4.635 4.350 0.001 0.000 0.277 262 T C 1.367 175.961 174.700 -0.175 0.000 0.976 262 T CA -0.859 61.123 62.100 -0.197 0.000 0.956 262 T CB 0.889 69.446 68.868 -0.517 0.000 1.113 262 T HN 0.680 nan 8.240 nan 0.000 0.554 263 E N -0.111 120.000 120.200 -0.149 0.000 2.478 263 E HA 0.042 4.393 4.350 0.001 0.000 0.198 263 E C 0.169 176.686 176.600 -0.138 0.000 1.046 263 E CA 0.197 56.552 56.400 -0.075 0.000 0.870 263 E CB -0.438 29.293 29.700 0.051 0.000 0.818 263 E HN 0.550 nan 8.360 nan 0.000 0.527 264 L N 1.001 122.065 121.223 -0.266 0.000 2.350 264 L HA 0.335 4.675 4.340 0.001 0.000 0.275 264 L C -0.354 176.391 176.870 -0.208 0.000 1.099 264 L CA -0.892 53.798 54.840 -0.250 0.000 0.808 264 L CB 1.344 43.193 42.059 -0.350 0.000 1.149 264 L HN 0.100 nan 8.230 nan 0.000 0.442 265 C N 3.261 122.463 119.300 -0.163 0.000 2.547 265 C HA 0.500 4.960 4.460 0.001 0.000 0.313 265 C C -0.397 174.518 174.990 -0.126 0.000 1.191 265 C CA -0.754 58.182 59.018 -0.138 0.000 1.474 265 C CB 1.830 29.510 27.740 -0.099 0.000 2.081 265 C HN 0.458 nan 8.230 nan 0.000 0.476 266 L N 3.718 124.865 121.223 -0.125 0.000 2.265 266 L HA 0.523 4.864 4.340 0.001 0.000 0.288 266 L C -0.222 176.606 176.870 -0.069 0.000 1.058 266 L CA 0.116 54.901 54.840 -0.092 0.000 0.809 266 L CB 0.809 42.812 42.059 -0.093 0.000 1.179 266 L HN 0.562 nan 8.230 nan 0.000 0.429 267 L N 4.066 125.253 121.223 -0.058 0.000 2.265 267 L HA 0.414 4.755 4.340 0.001 0.000 0.289 267 L C 0.397 177.235 176.870 -0.054 0.000 1.033 267 L CA -0.510 54.296 54.840 -0.057 0.000 0.814 267 L CB 1.507 43.532 42.059 -0.057 0.000 1.203 267 L HN 0.632 nan 8.230 nan 0.000 0.423 268 T N 0.322 114.843 114.554 -0.055 0.000 2.867 268 T HA 0.671 5.022 4.350 0.001 0.000 0.282 268 T C -0.229 174.426 174.700 -0.075 0.000 1.000 268 T CA -0.750 61.319 62.100 -0.052 0.000 1.042 268 T CB 2.078 70.923 68.868 -0.038 0.000 0.973 268 T HN 0.163 nan 8.240 nan 0.000 0.465 269 V N 2.963 122.830 119.914 -0.078 0.000 2.495 269 V HA 0.515 4.636 4.120 0.001 0.000 0.298 269 V C -0.169 175.887 176.094 -0.063 0.000 1.031 269 V CA -0.745 61.478 62.300 -0.128 0.000 0.871 269 V CB 1.271 32.944 31.823 -0.250 0.000 0.988 269 V HN 0.990 nan 8.190 nan 0.000 0.432 270 Q N 0.000 119.761 119.800 -0.066 0.000 2.315 270 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 270 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 270 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 270 Q HN 0.000 nan 8.270 nan 0.000 0.481