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 1k0d_1_A DATA FIRST_RESID 109 DATA SEQUENCE QPLEGYTLFS HRSAPNGFKV AIVLSELGFH YNTIFLDFNL GEHRAPEFVS DATA SEQUENCE VNPNARVPAL IDHGMDNLSI WESGAILLHL VNKYYKETGN PLLWSDDLAD DATA SEQUENCE QSQINAWLFF QTSGHAPMIG QALHFRYFHS QKIASAVERY TDEVRRVYGV DATA SEQUENCE VEMALAERRE ALVMXXXXXX XXXXXXXXXX XXXXXXFDYP VWLVGDKLTI DATA SEQUENCE ADLAFVPWNN VVDRIGINIK IEFPEVYKWT KHMMRRPAVI KAL 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 109 Q HA 0.000 nan 4.340 nan 0.000 0.214 109 Q C 0.000 175.873 176.000 -0.211 0.000 1.003 109 Q CA 0.000 55.746 55.803 -0.095 0.000 1.022 109 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 110 P HA -0.014 nan 4.420 nan 0.000 0.271 110 P C 0.014 177.141 177.300 -0.289 0.000 1.228 110 P CA 0.030 62.889 63.100 -0.402 0.000 0.797 110 P CB 0.619 31.983 31.700 -0.560 0.000 0.914 111 L N -1.306 119.831 121.223 -0.144 0.000 2.470 111 L HA 0.150 4.489 4.340 -0.001 0.000 0.219 111 L C 1.050 177.910 176.870 -0.016 0.000 1.071 111 L CA 0.583 55.392 54.840 -0.052 0.000 0.850 111 L CB -0.128 41.909 42.059 -0.036 0.000 1.040 111 L HN 0.358 nan 8.230 nan 0.000 0.475 112 E N -0.591 119.589 120.200 -0.034 0.000 2.428 112 E HA 0.595 4.944 4.350 -0.001 0.000 0.259 112 E C -0.097 176.505 176.600 0.004 0.000 0.930 112 E CA 0.122 56.514 56.400 -0.014 0.000 0.823 112 E CB 1.430 31.136 29.700 0.010 0.000 1.403 112 E HN 0.058 nan 8.360 nan 0.000 0.415 113 G N -0.315 108.471 108.800 -0.023 0.000 2.693 113 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.226 113 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.226 113 G C -1.385 173.415 174.900 -0.165 0.000 1.354 113 G CA -0.262 44.895 45.100 0.095 0.000 0.873 113 G HN 0.289 nan 8.290 nan 0.000 0.562 114 Y N -0.941 119.516 120.300 0.262 0.000 2.524 114 Y HA 0.668 5.218 4.550 -0.001 0.000 0.347 114 Y C 0.537 176.553 175.900 0.194 0.000 1.005 114 Y CA -0.476 57.714 58.100 0.149 0.000 1.025 114 Y CB 2.451 40.937 38.460 0.043 0.000 1.275 114 Y HN 0.620 nan 8.280 nan 0.000 0.460 115 T N 3.970 118.655 114.554 0.218 0.000 2.786 115 T HA 0.467 4.816 4.350 -0.001 0.000 0.283 115 T C -1.290 173.391 174.700 -0.033 0.000 0.992 115 T CA -0.467 61.697 62.100 0.106 0.000 0.954 115 T CB 0.661 69.615 68.868 0.143 0.000 0.934 115 T HN 0.430 nan 8.240 nan 0.000 0.440 116 L N 4.511 125.665 121.223 -0.116 0.000 2.287 116 L HA 0.677 5.017 4.340 -0.001 0.000 0.287 116 L C -1.474 175.193 176.870 -0.338 0.000 1.022 116 L CA -0.527 54.234 54.840 -0.131 0.000 0.814 116 L CB 0.106 42.100 42.059 -0.108 0.000 1.217 116 L HN 0.465 nan 8.230 nan 0.000 0.420 117 F N 4.377 124.299 119.950 -0.047 0.000 2.410 117 F HA 0.710 5.237 4.527 -0.001 0.000 0.349 117 F C 0.802 176.521 175.800 -0.134 0.000 1.117 117 F CA 0.221 58.160 58.000 -0.100 0.000 1.104 117 F CB 1.702 40.729 39.000 0.046 0.000 1.122 117 F HN 0.686 nan 8.300 nan 0.000 0.483 118 S N 1.609 117.230 115.700 -0.133 0.000 2.929 118 S HA 0.587 5.056 4.470 -0.001 0.000 0.311 118 S C -2.084 172.485 174.600 -0.052 0.000 1.213 118 S CA -0.486 57.640 58.200 -0.123 0.000 0.908 118 S CB 1.151 64.148 63.200 -0.337 0.000 1.287 118 S HN 0.712 nan 8.310 nan 0.000 0.594 119 H N 0.117 119.139 119.070 -0.080 0.000 2.961 119 H HA 0.605 5.161 4.556 -0.001 0.000 0.371 119 H C 1.000 176.417 175.328 0.147 0.000 1.190 119 H CA -0.591 55.449 56.048 -0.013 0.000 1.138 119 H CB 1.176 30.882 29.762 -0.093 0.000 1.816 119 H HN 0.441 nan 8.280 nan 0.000 0.551 120 R N 1.518 121.685 120.500 -0.556 0.000 2.103 120 R HA -0.053 4.286 4.340 -0.001 0.000 0.242 120 R C 0.393 176.656 176.300 -0.062 0.000 1.142 120 R CA 1.509 57.379 56.100 -0.383 0.000 0.960 120 R CB -0.554 29.409 30.300 -0.562 0.000 0.858 120 R HN 0.450 nan 8.270 nan 0.000 0.439 121 S N -0.061 115.543 115.700 -0.160 0.000 2.526 121 S HA 0.378 4.847 4.470 -0.001 0.000 0.245 121 S C -0.240 174.499 174.600 0.231 0.000 1.103 121 S CA -0.355 57.924 58.200 0.132 0.000 1.095 121 S CB 1.000 64.254 63.200 0.091 0.000 0.826 121 S HN 0.294 nan 8.310 nan 0.000 0.468 122 A N 2.398 125.366 122.820 0.246 0.000 2.280 122 A HA 0.579 4.898 4.320 -0.001 0.000 0.320 122 A C -1.852 175.789 177.584 0.095 0.000 1.366 122 A CA -1.584 50.557 52.037 0.174 0.000 0.938 122 A CB 0.482 19.611 19.000 0.214 0.000 1.157 122 A HN 0.123 nan 8.150 nan 0.000 0.536 123 P HA -0.141 nan 4.420 nan 0.000 0.216 123 P C 1.141 178.367 177.300 -0.124 0.000 1.150 123 P CA 1.115 63.993 63.100 -0.370 0.000 0.837 123 P CB 0.260 31.049 31.700 -1.518 0.000 0.786 124 N N -0.807 117.924 118.700 0.052 0.000 2.244 124 N HA -0.065 4.675 4.740 -0.001 0.000 0.183 124 N C 1.943 177.503 175.510 0.084 0.000 1.016 124 N CA 1.508 54.678 53.050 0.201 0.000 0.866 124 N CB -0.900 37.757 38.487 0.282 0.000 0.980 124 N HN 0.165 nan 8.380 nan 0.000 0.430 125 G N -0.043 108.761 108.800 0.006 0.000 2.402 125 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.216 125 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.216 125 G C 1.306 176.084 174.900 -0.204 0.000 1.162 125 G CA 0.147 45.168 45.100 -0.131 0.000 0.777 125 G HN 0.227 nan 8.290 nan 0.000 0.539 126 F N 0.865 120.808 119.950 -0.011 0.000 2.293 126 F HA 0.081 4.607 4.527 -0.001 0.000 0.300 126 F C 2.575 178.352 175.800 -0.038 0.000 1.086 126 F CA 1.277 59.264 58.000 -0.023 0.000 1.375 126 F CB 0.073 39.050 39.000 -0.038 0.000 1.045 126 F HN 0.069 nan 8.300 nan 0.000 0.516 127 K N 0.478 120.953 120.400 0.125 0.000 2.103 127 K HA -0.158 4.161 4.320 -0.001 0.000 0.207 127 K C 1.883 178.484 176.600 0.002 0.000 1.048 127 K CA 1.445 57.777 56.287 0.075 0.000 0.930 127 K CB -0.190 32.372 32.500 0.103 0.000 0.716 127 K HN 0.102 nan 8.250 nan 0.000 0.444 128 V N 0.841 120.732 119.914 -0.039 0.000 2.323 128 V HA -0.171 3.948 4.120 -0.001 0.000 0.244 128 V C 2.366 178.336 176.094 -0.206 0.000 1.041 128 V CA 1.795 64.025 62.300 -0.117 0.000 1.025 128 V CB -0.622 31.128 31.823 -0.122 0.000 0.656 128 V HN 0.476 nan 8.190 nan 0.000 0.451 129 A N 0.143 122.843 122.820 -0.200 0.000 1.917 129 A HA -0.227 4.093 4.320 -0.001 0.000 0.219 129 A C 2.200 179.706 177.584 -0.129 0.000 1.182 129 A CA 2.136 54.013 52.037 -0.266 0.000 0.633 129 A CB -0.617 18.388 19.000 0.009 0.000 0.819 129 A HN 0.502 nan 8.150 nan 0.000 0.448 130 I N -0.553 120.005 120.570 -0.020 0.000 2.127 130 I HA -0.252 3.917 4.170 -0.001 0.000 0.241 130 I C 2.376 178.451 176.117 -0.070 0.000 1.075 130 I CA 1.532 62.826 61.300 -0.010 0.000 1.334 130 I CB -0.407 37.596 38.000 0.005 0.000 1.040 130 I HN 0.179 nan 8.210 nan 0.000 0.405 131 V N 0.431 120.285 119.914 -0.101 0.000 2.343 131 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 131 V C 2.380 178.389 176.094 -0.142 0.000 1.051 131 V CA 1.284 63.508 62.300 -0.126 0.000 1.036 131 V CB -0.507 31.244 31.823 -0.121 0.000 0.654 131 V HN 0.305 nan 8.190 nan 0.000 0.451 132 L N 0.076 121.184 121.223 -0.191 0.000 2.042 132 L HA -0.131 4.208 4.340 -0.001 0.000 0.210 132 L C 2.601 179.440 176.870 -0.051 0.000 1.076 132 L CA 1.975 56.702 54.840 -0.189 0.000 0.749 132 L CB -1.264 40.413 42.059 -0.636 0.000 0.893 132 L HN 0.333 nan 8.230 nan 0.000 0.432 133 S N -0.838 114.855 115.700 -0.011 0.000 2.345 133 S HA -0.145 4.325 4.470 -0.001 0.000 0.220 133 S C 1.750 176.325 174.600 -0.041 0.000 1.031 133 S CA 0.926 59.175 58.200 0.081 0.000 0.996 133 S CB -0.180 63.090 63.200 0.116 0.000 0.882 133 S HN 0.428 nan 8.310 nan 0.000 0.445 134 E N 1.189 121.333 120.200 -0.093 0.000 2.130 134 E HA -0.096 4.254 4.350 -0.001 0.000 0.196 134 E C 1.855 178.306 176.600 -0.248 0.000 0.998 134 E CA 0.822 57.132 56.400 -0.151 0.000 0.806 134 E CB -0.335 29.264 29.700 -0.169 0.000 0.738 134 E HN 0.481 nan 8.360 nan 0.000 0.459 135 L N -0.603 120.425 121.223 -0.324 0.000 2.554 135 L HA 0.072 4.412 4.340 -0.001 0.000 0.226 135 L C 1.451 178.029 176.870 -0.487 0.000 1.137 135 L CA 0.489 54.988 54.840 -0.568 0.000 0.863 135 L CB -0.176 41.481 42.059 -0.670 0.000 0.985 135 L HN 0.230 nan 8.230 nan 0.000 0.451 136 G N -0.044 108.584 108.800 -0.287 0.000 2.148 136 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.254 136 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.254 136 G C 0.214 174.980 174.900 -0.223 0.000 0.981 136 G CA -0.344 44.623 45.100 -0.223 0.000 0.670 136 G HN 0.250 nan 8.290 nan 0.000 0.528 137 F N 1.513 121.440 119.950 -0.040 0.000 2.484 137 F HA 0.356 4.883 4.527 -0.001 0.000 0.360 137 F C 1.331 177.184 175.800 0.089 0.000 1.101 137 F CA -0.776 57.231 58.000 0.012 0.000 1.251 137 F CB 0.585 39.491 39.000 -0.157 0.000 1.132 137 F HN 0.055 nan 8.300 nan 0.000 0.570 138 H N 3.733 123.105 119.070 0.503 0.000 2.620 138 H HA 0.199 4.754 4.556 -0.001 0.000 0.313 138 H C -0.808 174.784 175.328 0.439 0.000 1.075 138 H CA -0.052 56.203 56.048 0.344 0.000 1.397 138 H CB 0.644 30.538 29.762 0.220 0.000 1.446 138 H HN 0.643 nan 8.280 nan 0.000 0.493 139 Y N 0.767 121.241 120.300 0.290 0.000 2.588 139 Y HA 0.467 5.016 4.550 -0.001 0.000 0.343 139 Y C -1.339 174.628 175.900 0.111 0.000 1.065 139 Y CA -1.283 56.944 58.100 0.212 0.000 1.038 139 Y CB 1.288 39.837 38.460 0.149 0.000 1.297 139 Y HN 0.319 nan 8.280 nan 0.000 0.467 140 N N 0.007 118.775 118.700 0.113 0.000 2.238 140 N HA 0.587 5.327 4.740 -0.001 0.000 0.302 140 N C -1.611 173.894 175.510 -0.009 0.000 1.072 140 N CA -0.913 52.115 53.050 -0.038 0.000 0.792 140 N CB 2.363 40.826 38.487 -0.041 0.000 1.425 140 N HN 0.691 nan 8.380 nan 0.000 0.478 141 T N 1.503 115.997 114.554 -0.100 0.000 2.795 141 T HA 0.472 4.821 4.350 -0.001 0.000 0.282 141 T C -0.049 174.374 174.700 -0.462 0.000 0.980 141 T CA -0.329 61.580 62.100 -0.317 0.000 1.012 141 T CB 0.402 68.993 68.868 -0.461 0.000 0.936 141 T HN 0.269 nan 8.240 nan 0.000 0.457 142 I N 3.939 124.159 120.570 -0.583 0.000 2.330 142 I HA 0.322 4.492 4.170 -0.001 0.000 0.286 142 I C -0.669 175.184 176.117 -0.440 0.000 1.025 142 I CA -0.661 60.371 61.300 -0.446 0.000 1.197 142 I CB 0.537 38.215 38.000 -0.536 0.000 1.358 142 I HN 0.542 nan 8.210 nan 0.000 0.467 143 F N 6.593 126.455 119.950 -0.148 0.000 2.438 143 F HA 0.324 4.851 4.527 -0.001 0.000 0.356 143 F C 0.308 176.003 175.800 -0.175 0.000 1.099 143 F CA -0.253 57.650 58.000 -0.161 0.000 1.185 143 F CB 0.559 39.458 39.000 -0.168 0.000 1.115 143 F HN 0.196 nan 8.300 nan 0.000 0.526 144 L N 3.498 124.655 121.223 -0.109 0.000 2.289 144 L HA 0.314 4.653 4.340 -0.001 0.000 0.285 144 L C -0.697 175.906 176.870 -0.445 0.000 1.049 144 L CA -1.033 53.640 54.840 -0.279 0.000 0.804 144 L CB 1.243 43.052 42.059 -0.416 0.000 1.195 144 L HN 0.568 nan 8.230 nan 0.000 0.428 145 D N 1.395 121.613 120.400 -0.303 0.000 2.411 145 D HA 0.156 4.795 4.640 -0.001 0.000 0.225 145 D C 0.375 176.492 176.300 -0.304 0.000 1.156 145 D CA -0.513 53.323 54.000 -0.274 0.000 0.874 145 D CB 0.470 41.211 40.800 -0.099 0.000 1.034 145 D HN 0.200 nan 8.370 nan 0.000 0.502 146 F N 1.066 120.826 119.950 -0.317 0.000 2.664 146 F HA -0.039 4.487 4.527 -0.001 0.000 0.297 146 F C 1.545 177.254 175.800 -0.152 0.000 1.164 146 F CA 0.164 57.885 58.000 -0.466 0.000 1.472 146 F CB -1.168 37.472 39.000 -0.599 0.000 1.108 146 F HN 0.433 nan 8.300 nan 0.000 0.596 147 N N -0.027 118.693 118.700 0.034 0.000 2.132 147 N HA -0.106 4.634 4.740 -0.001 0.000 0.187 147 N C 1.472 177.023 175.510 0.068 0.000 1.038 147 N CA 0.704 53.785 53.050 0.052 0.000 0.846 147 N CB -0.154 38.348 38.487 0.024 0.000 1.012 147 N HN 0.087 nan 8.380 nan 0.000 0.429 148 L N 0.179 121.432 121.223 0.050 0.000 2.465 148 L HA 0.126 4.466 4.340 -0.001 0.000 0.224 148 L C 1.188 178.124 176.870 0.110 0.000 1.145 148 L CA 0.686 55.562 54.840 0.060 0.000 0.834 148 L CB -0.737 41.343 42.059 0.036 0.000 0.944 148 L HN 0.303 nan 8.230 nan 0.000 0.451 149 G N -0.513 108.401 108.800 0.191 0.000 2.248 149 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.263 149 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.263 149 G C 0.857 175.970 174.900 0.355 0.000 1.082 149 G CA 0.418 45.743 45.100 0.375 0.000 0.863 149 G HN 0.430 nan 8.290 nan 0.000 0.495 150 E N -0.378 119.975 120.200 0.255 0.000 2.204 150 E HA -0.186 4.163 4.350 -0.001 0.000 0.195 150 E C 2.046 178.767 176.600 0.202 0.000 0.990 150 E CA 1.237 57.718 56.400 0.135 0.000 0.821 150 E CB -0.161 29.534 29.700 -0.008 0.000 0.750 150 E HN 0.925 nan 8.360 nan 0.000 0.477 151 H N -0.090 119.014 119.070 0.057 0.000 2.563 151 H HA 0.115 4.670 4.556 -0.001 0.000 0.272 151 H C 1.135 176.648 175.328 0.308 0.000 1.005 151 H CA 0.486 56.661 56.048 0.213 0.000 1.171 151 H CB -0.211 29.734 29.762 0.305 0.000 1.351 151 H HN -0.007 nan 8.280 nan 0.000 0.602 152 R N 0.238 120.781 120.500 0.073 0.000 2.432 152 R HA 0.430 4.770 4.340 -0.001 0.000 0.260 152 R C 0.223 176.536 176.300 0.021 0.000 0.935 152 R CA 0.311 56.374 56.100 -0.061 0.000 1.080 152 R CB 0.824 31.035 30.300 -0.148 0.000 1.155 152 R HN 0.260 nan 8.270 nan 0.000 0.531 153 A N 1.440 124.320 122.820 0.099 0.000 2.409 153 A HA 0.290 4.610 4.320 -0.001 0.000 0.267 153 A C -1.751 175.862 177.584 0.048 0.000 1.127 153 A CA -1.360 50.721 52.037 0.073 0.000 0.795 153 A CB 0.403 19.459 19.000 0.093 0.000 1.061 153 A HN -0.016 nan 8.150 nan 0.000 0.502 154 P HA -0.289 nan 4.420 nan 0.000 0.220 154 P C 1.349 178.626 177.300 -0.039 0.000 1.155 154 P CA 1.991 65.073 63.100 -0.031 0.000 0.880 154 P CB 0.170 31.855 31.700 -0.024 0.000 0.790 155 E N -1.146 119.053 120.200 -0.001 0.000 2.153 155 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 155 E C 1.987 178.573 176.600 -0.023 0.000 0.988 155 E CA 1.231 57.629 56.400 -0.002 0.000 0.811 155 E CB -1.411 28.312 29.700 0.038 0.000 0.746 155 E HN 0.295 nan 8.360 nan 0.000 0.466 156 F N 2.063 121.918 119.950 -0.158 0.000 2.270 156 F HA 0.030 4.557 4.527 -0.001 0.000 0.295 156 F C 2.103 177.753 175.800 -0.249 0.000 1.087 156 F CA 0.450 58.291 58.000 -0.265 0.000 1.365 156 F CB -0.071 38.799 39.000 -0.217 0.000 1.056 156 F HN -0.194 nan 8.300 nan 0.000 0.506 157 V N -0.456 119.258 119.914 -0.334 0.000 2.867 157 V HA -0.221 3.899 4.120 -0.001 0.000 0.260 157 V C 2.307 178.136 176.094 -0.441 0.000 1.099 157 V CA 1.874 63.910 62.300 -0.440 0.000 1.122 157 V CB -0.966 30.712 31.823 -0.243 0.000 0.708 157 V HN 0.322 nan 8.190 nan 0.000 0.490 158 S N -0.579 114.920 115.700 -0.335 0.000 2.461 158 S HA -0.044 4.425 4.470 -0.001 0.000 0.228 158 S C 1.862 176.271 174.600 -0.319 0.000 1.005 158 S CA 0.866 58.906 58.200 -0.266 0.000 0.942 158 S CB 0.294 63.399 63.200 -0.158 0.000 0.776 158 S HN 0.437 nan 8.310 nan 0.000 0.514 159 V N 1.224 120.869 119.914 -0.449 0.000 2.426 159 V HA 0.095 4.215 4.120 -0.001 0.000 0.242 159 V C 0.801 176.563 176.094 -0.553 0.000 1.036 159 V CA 0.804 62.849 62.300 -0.426 0.000 1.044 159 V CB -0.320 31.208 31.823 -0.492 0.000 0.688 159 V HN 0.454 nan 8.190 nan 0.000 0.462 160 N N 0.729 118.898 118.700 -0.886 0.000 2.576 160 N HA 0.231 4.970 4.740 -0.001 0.000 0.269 160 N C -2.140 172.777 175.510 -0.988 0.000 1.058 160 N CA -1.475 50.965 53.050 -1.016 0.000 0.860 160 N CB 2.308 40.343 38.487 -0.753 0.000 1.249 160 N HN -0.000 nan 8.380 nan 0.000 0.525 161 P HA -0.148 nan 4.420 nan 0.000 0.223 161 P C 0.370 177.309 177.300 -0.602 0.000 1.144 161 P CA 1.120 63.786 63.100 -0.724 0.000 0.783 161 P CB 0.150 31.458 31.700 -0.653 0.000 0.771 162 N N -0.090 118.183 118.700 -0.712 0.000 2.467 162 N HA 0.043 4.782 4.740 -0.001 0.000 0.184 162 N C 0.377 175.748 175.510 -0.232 0.000 1.106 162 N CA 0.564 53.398 53.050 -0.360 0.000 0.892 162 N CB -0.139 38.234 38.487 -0.190 0.000 0.969 162 N HN -0.144 nan 8.380 nan 0.000 0.454 163 A N 0.756 123.391 122.820 -0.309 0.000 2.745 163 A HA -0.194 4.126 4.320 -0.001 0.000 0.296 163 A C -0.292 177.383 177.584 0.153 0.000 1.500 163 A CA 0.987 52.954 52.037 -0.116 0.000 0.766 163 A CB -1.287 17.634 19.000 -0.132 0.000 1.030 163 A HN 0.390 nan 8.150 nan 0.000 0.489 164 R N -1.396 119.204 120.500 0.168 0.000 2.888 164 R HA 0.730 5.069 4.340 -0.001 0.000 0.264 164 R C -0.107 176.427 176.300 0.389 0.000 1.045 164 R CA 0.003 56.252 56.100 0.248 0.000 0.962 164 R CB 1.692 32.065 30.300 0.121 0.000 1.210 164 R HN 0.887 nan 8.270 nan 0.000 0.479 165 V N -0.831 119.292 119.914 0.348 0.000 2.769 165 V HA 0.685 4.805 4.120 -0.001 0.000 0.312 165 V C -2.136 174.103 176.094 0.242 0.000 1.058 165 V CA -1.971 60.537 62.300 0.346 0.000 0.952 165 V CB 1.638 33.663 31.823 0.336 0.000 1.019 165 V HN 0.632 nan 8.190 nan 0.000 0.445 166 P HA 0.693 nan 4.420 nan 0.000 0.278 166 P C -0.832 176.625 177.300 0.262 0.000 1.258 166 P CA -0.381 62.840 63.100 0.202 0.000 0.811 166 P CB 1.862 33.620 31.700 0.098 0.000 1.063 167 A N 1.149 124.160 122.820 0.318 0.000 2.455 167 A HA 0.646 4.966 4.320 -0.001 0.000 0.300 167 A C -1.681 176.109 177.584 0.343 0.000 1.040 167 A CA -0.588 51.640 52.037 0.319 0.000 0.697 167 A CB 1.230 20.422 19.000 0.320 0.000 1.265 167 A HN 0.516 nan 8.150 nan 0.000 0.407 168 L N 2.755 124.112 121.223 0.223 0.000 2.386 168 L HA 0.729 5.069 4.340 -0.001 0.000 0.271 168 L C -1.451 175.493 176.870 0.124 0.000 0.993 168 L CA -0.461 54.484 54.840 0.175 0.000 0.819 168 L CB 1.663 43.764 42.059 0.070 0.000 1.294 168 L HN 0.571 nan 8.230 nan 0.000 0.414 169 I N 3.752 124.377 120.570 0.091 0.000 2.355 169 I HA 0.291 4.460 4.170 -0.001 0.000 0.288 169 I C -0.555 175.361 176.117 -0.334 0.000 0.999 169 I CA -0.360 60.874 61.300 -0.109 0.000 1.163 169 I CB 1.326 39.249 38.000 -0.128 0.000 1.316 169 I HN 0.584 nan 8.210 nan 0.000 0.454 170 D N 6.380 126.613 120.400 -0.277 0.000 2.456 170 D HA 0.122 4.762 4.640 -0.001 0.000 0.219 170 D C 1.231 177.282 176.300 -0.415 0.000 1.126 170 D CA -0.168 53.616 54.000 -0.360 0.000 0.890 170 D CB 0.573 41.324 40.800 -0.082 0.000 1.025 170 D HN 0.351 nan 8.370 nan 0.000 0.511 171 H N 2.516 121.417 119.070 -0.282 0.000 2.353 171 H HA -0.079 4.477 4.556 -0.001 0.000 0.300 171 H C 1.860 177.094 175.328 -0.156 0.000 1.090 171 H CA 1.395 57.339 56.048 -0.173 0.000 1.327 171 H CB -0.147 29.523 29.762 -0.152 0.000 1.383 171 H HN 0.559 nan 8.280 nan 0.000 0.508 172 G N 0.479 109.206 108.800 -0.122 0.000 2.448 172 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.219 172 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.219 172 G C 1.162 176.034 174.900 -0.047 0.000 1.127 172 G CA 0.219 45.273 45.100 -0.077 0.000 0.766 172 G HN 0.278 nan 8.290 nan 0.000 0.552 173 M N 1.222 120.785 119.600 -0.062 0.000 3.443 173 M HA 0.191 4.670 4.480 -0.001 0.000 0.228 173 M C 0.306 176.596 176.300 -0.017 0.000 1.227 173 M CA -0.219 55.070 55.300 -0.019 0.000 1.321 173 M CB 0.320 32.929 32.600 0.016 0.000 1.134 173 M HN 0.063 nan 8.290 nan 0.000 0.567 174 D N 2.185 122.581 120.400 -0.007 0.000 2.751 174 D HA -0.263 4.376 4.640 -0.001 0.000 0.233 174 D C -0.480 175.822 176.300 0.004 0.000 1.149 174 D CA 1.168 55.171 54.000 0.005 0.000 0.682 174 D CB -1.319 39.484 40.800 0.005 0.000 1.068 174 D HN 0.854 nan 8.370 nan 0.000 0.429 175 N N -2.063 116.633 118.700 -0.005 0.000 2.754 175 N HA -0.268 4.472 4.740 -0.001 0.000 0.248 175 N C -0.088 175.390 175.510 -0.053 0.000 1.093 175 N CA 0.367 53.404 53.050 -0.022 0.000 0.699 175 N CB -0.773 37.752 38.487 0.064 0.000 1.016 175 N HN 0.390 nan 8.380 nan 0.000 0.552 176 L N 0.791 121.971 121.223 -0.072 0.000 2.499 176 L HA 0.205 4.545 4.340 -0.001 0.000 0.273 176 L C 0.399 177.218 176.870 -0.084 0.000 1.195 176 L CA 0.688 55.487 54.840 -0.069 0.000 0.882 176 L CB 1.155 43.166 42.059 -0.078 0.000 1.133 176 L HN 0.132 nan 8.230 nan 0.000 0.483 177 S N 5.818 121.492 115.700 -0.043 0.000 2.462 177 S HA 0.708 5.177 4.470 -0.001 0.000 0.294 177 S C -0.505 174.111 174.600 0.026 0.000 1.144 177 S CA -0.681 57.515 58.200 -0.007 0.000 1.088 177 S CB 0.195 63.395 63.200 0.000 0.000 1.009 177 S HN 0.525 nan 8.310 nan 0.000 0.484 178 I N 6.136 126.718 120.570 0.021 0.000 2.466 178 I HA 0.537 4.706 4.170 -0.001 0.000 0.289 178 I C -0.407 175.776 176.117 0.111 0.000 1.026 178 I CA -0.827 60.461 61.300 -0.019 0.000 1.078 178 I CB 1.439 39.316 38.000 -0.206 0.000 1.249 178 I HN 0.673 nan 8.210 nan 0.000 0.429 179 W N 4.229 125.478 121.300 -0.086 0.000 2.820 179 W HA 0.704 5.363 4.660 -0.001 0.000 0.350 179 W C -0.718 175.771 176.519 -0.049 0.000 1.116 179 W CA -1.062 56.246 57.345 -0.061 0.000 1.146 179 W CB 0.835 30.238 29.460 -0.093 0.000 1.433 179 W HN 0.491 nan 8.180 nan 0.000 0.561 180 E N 0.611 120.879 120.200 0.113 0.000 7.486 180 E HA -0.187 4.162 4.350 -0.001 0.000 0.266 180 E C 1.113 177.673 176.600 -0.067 0.000 0.825 180 E CA 0.879 57.261 56.400 -0.030 0.000 1.529 180 E CB -0.890 28.657 29.700 -0.255 0.000 0.910 180 E HN 0.665 nan 8.360 nan 0.000 0.263 181 S N 1.766 117.457 115.700 -0.015 0.000 2.380 181 S HA -0.229 4.241 4.470 -0.001 0.000 0.229 181 S C 1.847 176.388 174.600 -0.097 0.000 1.043 181 S CA 1.870 60.054 58.200 -0.028 0.000 1.038 181 S CB -0.299 62.917 63.200 0.027 0.000 0.872 181 S HN 0.693 nan 8.310 nan 0.000 0.456 182 G N 1.486 110.192 108.800 -0.157 0.000 2.418 182 G HA2 0.060 4.019 3.960 -0.001 0.000 0.217 182 G HA3 0.060 4.019 3.960 -0.001 0.000 0.217 182 G C 1.700 176.457 174.900 -0.238 0.000 1.158 182 G CA 0.973 45.926 45.100 -0.245 0.000 0.771 182 G HN 0.859 nan 8.290 nan 0.000 0.545 183 A N 0.495 123.175 122.820 -0.233 0.000 1.930 183 A HA 0.149 4.469 4.320 -0.001 0.000 0.217 183 A C 2.383 179.881 177.584 -0.143 0.000 1.175 183 A CA 1.016 52.929 52.037 -0.206 0.000 0.627 183 A CB -0.269 18.559 19.000 -0.287 0.000 0.815 183 A HN 0.381 nan 8.150 nan 0.000 0.443 184 I N -0.160 120.333 120.570 -0.129 0.000 2.252 184 I HA -0.240 3.930 4.170 -0.001 0.000 0.245 184 I C 2.290 178.364 176.117 -0.072 0.000 1.102 184 I CA 1.000 62.252 61.300 -0.080 0.000 1.385 184 I CB -0.314 37.647 38.000 -0.064 0.000 1.064 184 I HN 0.299 nan 8.210 nan 0.000 0.414 185 L N 0.170 121.325 121.223 -0.113 0.000 2.046 185 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 185 L C 2.553 179.295 176.870 -0.214 0.000 1.077 185 L CA 1.358 56.112 54.840 -0.143 0.000 0.747 185 L CB -0.584 41.393 42.059 -0.137 0.000 0.896 185 L HN 0.299 nan 8.230 nan 0.000 0.432 186 L N -1.000 120.087 121.223 -0.227 0.000 2.093 186 L HA -0.247 4.092 4.340 -0.001 0.000 0.208 186 L C 2.759 179.488 176.870 -0.235 0.000 1.085 186 L CA 1.108 55.752 54.840 -0.327 0.000 0.755 186 L CB -0.800 41.130 42.059 -0.216 0.000 0.904 186 L HN 0.412 nan 8.230 nan 0.000 0.435 187 H N 0.753 119.710 119.070 -0.188 0.000 2.321 187 H HA -0.164 4.391 4.556 -0.001 0.000 0.300 187 H C 2.303 177.571 175.328 -0.101 0.000 1.087 187 H CA 1.739 57.715 56.048 -0.120 0.000 1.319 187 H CB 0.116 29.821 29.762 -0.095 0.000 1.379 187 H HN 0.266 nan 8.280 nan 0.000 0.501 188 L N 0.856 122.015 121.223 -0.107 0.000 2.017 188 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 188 L C 3.052 179.924 176.870 0.003 0.000 1.073 188 L CA 1.436 56.238 54.840 -0.064 0.000 0.745 188 L CB -0.496 41.554 42.059 -0.015 0.000 0.894 188 L HN 0.244 nan 8.230 nan 0.000 0.432 189 V N -3.234 116.567 119.914 -0.189 0.000 2.667 189 V HA -0.144 3.976 4.120 -0.001 0.000 0.252 189 V C 1.801 177.791 176.094 -0.173 0.000 1.065 189 V CA 1.873 64.027 62.300 -0.243 0.000 1.083 189 V CB -0.892 30.567 31.823 -0.607 0.000 0.692 189 V HN 0.386 nan 8.190 nan 0.000 0.468 190 N N 0.941 119.490 118.700 -0.251 0.000 2.106 190 N HA -0.115 4.624 4.740 -0.001 0.000 0.188 190 N C 1.902 177.459 175.510 0.077 0.000 1.029 190 N CA 1.677 54.717 53.050 -0.016 0.000 0.848 190 N CB -0.323 38.133 38.487 -0.050 0.000 1.007 190 N HN 0.561 nan 8.380 nan 0.000 0.423 191 K N -0.197 120.171 120.400 -0.054 0.000 2.057 191 K HA -0.210 4.109 4.320 -0.001 0.000 0.207 191 K C 1.964 178.680 176.600 0.192 0.000 1.049 191 K CA 1.137 57.417 56.287 -0.010 0.000 0.931 191 K CB -0.211 32.178 32.500 -0.185 0.000 0.714 191 K HN 0.250 nan 8.250 nan 0.000 0.440 192 Y N -0.085 120.342 120.300 0.212 0.000 2.145 192 Y HA -0.310 4.239 4.550 -0.001 0.000 0.286 192 Y C 2.198 178.205 175.900 0.179 0.000 1.145 192 Y CA 1.975 60.201 58.100 0.209 0.000 1.148 192 Y CB -0.379 38.127 38.460 0.075 0.000 0.981 192 Y HN 0.207 nan 8.280 nan 0.000 0.507 193 Y N 1.477 121.946 120.300 0.282 0.000 2.224 193 Y HA -0.207 4.342 4.550 -0.001 0.000 0.289 193 Y C 2.423 178.380 175.900 0.093 0.000 1.146 193 Y CA 2.059 60.295 58.100 0.226 0.000 1.182 193 Y CB -0.603 38.056 38.460 0.331 0.000 0.983 193 Y HN 0.163 nan 8.280 nan 0.000 0.524 194 K N 0.164 120.530 120.400 -0.058 0.000 2.097 194 K HA -0.165 4.154 4.320 -0.001 0.000 0.205 194 K C 1.898 178.404 176.600 -0.157 0.000 1.050 194 K CA 1.776 57.958 56.287 -0.176 0.000 0.938 194 K CB -0.106 32.366 32.500 -0.048 0.000 0.718 194 K HN 0.452 nan 8.250 nan 0.000 0.442 195 E N -0.658 119.476 120.200 -0.111 0.000 2.076 195 E HA -0.104 4.245 4.350 -0.001 0.000 0.190 195 E C 1.827 178.319 176.600 -0.180 0.000 0.979 195 E CA 1.659 57.987 56.400 -0.121 0.000 0.807 195 E CB 0.218 29.872 29.700 -0.077 0.000 0.761 195 E HN 0.509 nan 8.360 nan 0.000 0.454 196 T N -3.932 110.462 114.554 -0.266 0.000 3.015 196 T HA 0.264 4.613 4.350 -0.001 0.000 0.250 196 T C 1.615 176.253 174.700 -0.104 0.000 1.057 196 T CA 0.603 62.565 62.100 -0.229 0.000 1.066 196 T CB 0.844 69.471 68.868 -0.402 0.000 0.959 196 T HN 0.263 nan 8.240 nan 0.000 0.488 197 G N 1.745 110.482 108.800 -0.105 0.000 2.176 197 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.253 197 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.253 197 G C -0.052 175.002 174.900 0.256 0.000 0.979 197 G CA 0.130 45.200 45.100 -0.050 0.000 0.641 197 G HN 0.864 nan 8.290 nan 0.000 0.530 198 N N 1.152 120.035 118.700 0.305 0.000 2.444 198 N HA 0.488 5.227 4.740 -0.001 0.000 0.262 198 N C -2.405 173.405 175.510 0.501 0.000 0.974 198 N CA -1.901 51.361 53.050 0.354 0.000 0.933 198 N CB 1.848 40.499 38.487 0.274 0.000 1.137 198 N HN 0.020 nan 8.380 nan 0.000 0.498 199 P HA 0.058 nan 4.420 nan 0.000 0.225 199 P C -0.040 177.341 177.300 0.135 0.000 1.768 199 P CA -0.058 63.113 63.100 0.119 0.000 0.943 199 P CB -0.055 31.447 31.700 -0.331 0.000 1.936 200 L N 2.345 123.648 121.223 0.134 0.000 2.559 200 L HA -0.033 4.306 4.340 -0.001 0.000 0.274 200 L C 1.430 178.239 176.870 -0.102 0.000 1.205 200 L CA 0.293 55.077 54.840 -0.093 0.000 0.907 200 L CB -0.147 41.659 42.059 -0.422 0.000 1.153 200 L HN 0.286 nan 8.230 nan 0.000 0.490 201 L N 3.561 124.725 121.223 -0.098 0.000 4.429 201 L HA -0.310 4.030 4.340 -0.001 0.000 0.422 201 L C 0.193 177.137 176.870 0.123 0.000 1.149 201 L CA 0.790 55.586 54.840 -0.073 0.000 0.972 201 L CB -1.795 40.177 42.059 -0.146 0.000 2.059 201 L HN 0.771 nan 8.230 nan 0.000 0.870 202 W N -1.147 120.078 121.300 -0.126 0.000 3.892 202 W HA 0.608 5.267 4.660 -0.001 0.000 0.394 202 W C -0.542 175.903 176.519 -0.124 0.000 1.293 202 W CA 0.171 57.455 57.345 -0.101 0.000 1.172 202 W CB 1.583 30.986 29.460 -0.096 0.000 1.623 202 W HN -0.182 nan 8.180 nan 0.000 0.633 203 S N 0.108 115.473 115.700 -0.559 0.000 2.552 203 S HA 0.152 4.621 4.470 -0.001 0.000 0.272 203 S C -0.849 173.243 174.600 -0.846 0.000 1.150 203 S CA -0.035 57.810 58.200 -0.593 0.000 0.849 203 S CB 1.153 64.067 63.200 -0.476 0.000 1.113 203 S HN 0.455 nan 8.310 nan 0.000 0.458 204 D N 1.015 121.073 120.400 -0.569 0.000 2.363 204 D HA 0.211 4.850 4.640 -0.001 0.000 0.214 204 D C -0.057 176.082 176.300 -0.268 0.000 1.093 204 D CA -0.079 53.630 54.000 -0.485 0.000 0.837 204 D CB 0.067 40.695 40.800 -0.286 0.000 0.948 204 D HN 0.397 nan 8.370 nan 0.000 0.507 205 D N -0.055 120.170 120.400 -0.291 0.000 2.280 205 D HA 0.124 4.763 4.640 -0.001 0.000 0.236 205 D C 1.031 177.204 176.300 -0.212 0.000 1.082 205 D CA -0.721 53.166 54.000 -0.189 0.000 0.834 205 D CB 1.229 41.942 40.800 -0.145 0.000 1.100 205 D HN -0.120 nan 8.370 nan 0.000 0.486 206 L N 4.899 126.040 121.223 -0.137 0.000 2.021 206 L HA -0.149 4.191 4.340 -0.001 0.000 0.215 206 L C 2.022 178.828 176.870 -0.106 0.000 1.074 206 L CA 2.591 57.364 54.840 -0.111 0.000 0.760 206 L CB -0.861 41.166 42.059 -0.052 0.000 0.889 206 L HN 0.646 nan 8.230 nan 0.000 0.433 207 A N -0.968 121.801 122.820 -0.084 0.000 1.865 207 A HA -0.272 4.048 4.320 -0.001 0.000 0.217 207 A C 2.057 179.598 177.584 -0.073 0.000 1.191 207 A CA 2.081 54.081 52.037 -0.062 0.000 0.623 207 A CB -1.015 17.957 19.000 -0.046 0.000 0.826 207 A HN 0.542 nan 8.150 nan 0.000 0.444 208 D N -0.556 119.777 120.400 -0.111 0.000 2.123 208 D HA -0.157 4.483 4.640 -0.001 0.000 0.196 208 D C 2.226 178.427 176.300 -0.164 0.000 0.992 208 D CA 1.539 55.468 54.000 -0.119 0.000 0.833 208 D CB -0.427 40.272 40.800 -0.168 0.000 0.954 208 D HN 0.647 nan 8.370 nan 0.000 0.455 209 Q N 0.120 119.733 119.800 -0.312 0.000 2.124 209 Q HA -0.126 4.214 4.340 -0.001 0.000 0.202 209 Q C 2.256 178.230 176.000 -0.043 0.000 0.977 209 Q CA 1.625 57.182 55.803 -0.410 0.000 0.850 209 Q CB -0.124 28.271 28.738 -0.571 0.000 0.901 209 Q HN 0.314 nan 8.270 nan 0.000 0.429 210 S N 0.221 115.909 115.700 -0.020 0.000 2.402 210 S HA -0.163 4.306 4.470 -0.001 0.000 0.229 210 S C 1.865 176.509 174.600 0.072 0.000 1.021 210 S CA 0.750 58.974 58.200 0.040 0.000 0.974 210 S CB -0.052 63.149 63.200 0.001 0.000 0.800 210 S HN 0.222 nan 8.310 nan 0.000 0.484 211 Q N 1.200 121.046 119.800 0.076 0.000 2.083 211 Q HA 0.203 4.543 4.340 -0.001 0.000 0.198 211 Q C 2.326 178.507 176.000 0.301 0.000 0.969 211 Q CA 1.120 57.011 55.803 0.147 0.000 0.838 211 Q CB -0.636 28.201 28.738 0.167 0.000 0.900 211 Q HN 0.638 nan 8.270 nan 0.000 0.436 212 I N 1.101 121.841 120.570 0.283 0.000 2.179 212 I HA -0.319 3.850 4.170 -0.001 0.000 0.242 212 I C 1.884 178.258 176.117 0.428 0.000 1.088 212 I CA 1.192 62.729 61.300 0.395 0.000 1.357 212 I CB -0.389 37.852 38.000 0.403 0.000 1.051 212 I HN 0.293 nan 8.210 nan 0.000 0.409 213 N N 0.658 119.593 118.700 0.392 0.000 2.149 213 N HA -0.187 4.552 4.740 -0.001 0.000 0.188 213 N C 1.979 177.744 175.510 0.424 0.000 1.019 213 N CA 1.083 54.391 53.050 0.429 0.000 0.857 213 N CB -0.175 38.570 38.487 0.430 0.000 0.997 213 N HN 0.357 nan 8.380 nan 0.000 0.426 214 A N 1.047 124.009 122.820 0.237 0.000 1.859 214 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 214 A C 1.773 179.430 177.584 0.122 0.000 1.198 214 A CA 1.405 53.478 52.037 0.060 0.000 0.629 214 A CB -1.249 17.641 19.000 -0.183 0.000 0.830 214 A HN 0.460 nan 8.150 nan 0.000 0.446 215 W N -0.801 120.665 121.300 0.278 0.000 2.363 215 W HA -0.073 4.587 4.660 -0.000 0.000 0.296 215 W C 2.048 178.796 176.519 0.381 0.000 1.212 215 W CA 0.878 58.458 57.345 0.390 0.000 1.260 215 W CB -0.370 29.313 29.460 0.372 0.000 1.131 215 W HN 0.393 nan 8.180 nan 0.000 0.530 216 L N -0.807 120.702 121.223 0.477 0.000 2.027 216 L HA -0.122 4.218 4.340 -0.001 0.000 0.206 216 L C 2.041 178.970 176.870 0.098 0.000 1.074 216 L CA 1.882 56.856 54.840 0.224 0.000 0.745 216 L CB -1.224 40.908 42.059 0.122 0.000 0.898 216 L HN -0.063 nan 8.230 nan 0.000 0.433 217 F N -1.593 118.440 119.950 0.139 0.000 2.234 217 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 217 F C 2.242 178.122 175.800 0.134 0.000 1.087 217 F CA 1.518 59.572 58.000 0.090 0.000 1.340 217 F CB -0.561 38.479 39.000 0.066 0.000 1.031 217 F HN 0.169 nan 8.300 nan 0.000 0.500 218 F N 0.960 121.020 119.950 0.184 0.000 2.134 218 F HA -0.213 4.313 4.527 -0.001 0.000 0.299 218 F C 2.579 178.416 175.800 0.062 0.000 1.097 218 F CA 1.640 59.707 58.000 0.112 0.000 1.264 218 F CB -0.833 38.231 39.000 0.107 0.000 1.001 218 F HN -0.061 nan 8.300 nan 0.000 0.479 219 Q N 0.295 120.041 119.800 -0.090 0.000 2.050 219 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 219 Q C 2.264 178.047 176.000 -0.361 0.000 0.980 219 Q CA 2.729 58.202 55.803 -0.550 0.000 0.840 219 Q CB -0.691 27.494 28.738 -0.921 0.000 0.898 219 Q HN 0.570 nan 8.270 nan 0.000 0.424 220 T N -1.924 112.498 114.554 -0.221 0.000 2.951 220 T HA -0.055 4.294 4.350 -0.001 0.000 0.268 220 T C 1.955 176.573 174.700 -0.136 0.000 1.073 220 T CA 1.584 63.571 62.100 -0.190 0.000 1.134 220 T CB -0.234 68.529 68.868 -0.175 0.000 0.884 220 T HN 0.299 nan 8.240 nan 0.000 0.479 221 S N 0.092 115.760 115.700 -0.053 0.000 2.497 221 S HA 0.408 4.877 4.470 -0.001 0.000 0.221 221 S C 2.095 176.679 174.600 -0.026 0.000 1.037 221 S CA 0.299 58.501 58.200 0.003 0.000 0.920 221 S CB -0.212 63.059 63.200 0.119 0.000 0.800 221 S HN 0.598 nan 8.310 nan 0.000 0.505 222 G N -0.467 108.285 108.800 -0.080 0.000 2.944 222 G HA2 0.208 4.168 3.960 -0.001 0.000 0.223 222 G HA3 0.208 4.168 3.960 -0.001 0.000 0.223 222 G C 1.041 175.810 174.900 -0.218 0.000 1.071 222 G CA -0.026 45.016 45.100 -0.098 0.000 0.806 222 G HN 0.547 nan 8.290 nan 0.000 0.538 223 H N 0.309 119.093 119.070 -0.476 0.000 2.315 223 H HA 0.252 4.808 4.556 -0.001 0.000 0.318 223 H C 2.745 177.738 175.328 -0.558 0.000 1.068 223 H CA 0.829 56.571 56.048 -0.511 0.000 1.465 223 H CB 0.301 29.680 29.762 -0.640 0.000 1.475 223 H HN 0.172 nan 8.280 nan 0.000 0.597 224 A N 1.571 123.884 122.820 -0.846 0.000 1.908 224 A HA -0.093 4.226 4.320 -0.001 0.000 0.218 224 A C -0.337 176.744 177.584 -0.838 0.000 1.181 224 A CA 1.612 52.813 52.037 -1.392 0.000 0.627 224 A CB -1.407 16.829 19.000 -1.273 0.000 0.818 224 A HN 0.427 nan 8.150 nan 0.000 0.445 225 P HA -0.127 nan 4.420 nan 0.000 0.216 225 P C 1.674 178.840 177.300 -0.225 0.000 1.153 225 P CA 1.070 64.013 63.100 -0.262 0.000 0.848 225 P CB -0.111 31.497 31.700 -0.154 0.000 0.787 226 M N -1.464 118.025 119.600 -0.185 0.000 2.132 226 M HA -0.075 4.404 4.480 -0.001 0.000 0.263 226 M C 2.204 178.474 176.300 -0.051 0.000 1.065 226 M CA 1.568 56.840 55.300 -0.047 0.000 1.122 226 M CB -1.460 31.172 32.600 0.053 0.000 1.365 226 M HN -0.016 nan 8.290 nan 0.000 0.411 227 I N -0.139 120.338 120.570 -0.155 0.000 2.226 227 I HA -0.189 3.980 4.170 -0.001 0.000 0.245 227 I C 2.567 178.725 176.117 0.069 0.000 1.100 227 I CA 1.296 62.588 61.300 -0.014 0.000 1.374 227 I CB -0.908 37.061 38.000 -0.053 0.000 1.057 227 I HN 0.326 nan 8.210 nan 0.000 0.413 228 G N 0.239 109.016 108.800 -0.039 0.000 2.440 228 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.218 228 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.218 228 G C 1.554 176.469 174.900 0.025 0.000 1.154 228 G CA 0.529 45.666 45.100 0.062 0.000 0.767 228 G HN 0.294 nan 8.290 nan 0.000 0.552 229 Q N 0.539 120.248 119.800 -0.151 0.000 2.172 229 Q HA 0.159 4.499 4.340 -0.001 0.000 0.200 229 Q C 2.867 178.868 176.000 0.002 0.000 0.964 229 Q CA 1.185 56.811 55.803 -0.296 0.000 0.855 229 Q CB -0.888 27.172 28.738 -1.130 0.000 0.918 229 Q HN 0.440 nan 8.270 nan 0.000 0.444 230 A N 1.055 123.937 122.820 0.104 0.000 1.902 230 A HA -0.133 4.187 4.320 -0.001 0.000 0.217 230 A C 2.255 179.994 177.584 0.259 0.000 1.181 230 A CA 1.139 53.344 52.037 0.281 0.000 0.623 230 A CB -0.759 18.401 19.000 0.267 0.000 0.818 230 A HN 0.313 nan 8.150 nan 0.000 0.443 231 L N -1.636 119.756 121.223 0.282 0.000 2.046 231 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 231 L C 2.645 179.754 176.870 0.397 0.000 1.077 231 L CA 1.821 56.898 54.840 0.394 0.000 0.747 231 L CB -0.631 41.705 42.059 0.461 0.000 0.896 231 L HN 0.683 nan 8.230 nan 0.000 0.432 232 H N -0.173 119.038 119.070 0.235 0.000 2.293 232 H HA -0.195 4.361 4.556 -0.001 0.000 0.300 232 H C 1.948 177.269 175.328 -0.012 0.000 1.082 232 H CA 1.962 58.100 56.048 0.149 0.000 1.308 232 H CB -0.215 29.455 29.762 -0.154 0.000 1.375 232 H HN 0.191 nan 8.280 nan 0.000 0.495 233 F N -0.464 119.511 119.950 0.042 0.000 2.502 233 F HA 0.035 4.562 4.527 -0.001 0.000 0.298 233 F C 2.638 178.373 175.800 -0.109 0.000 1.111 233 F CA 0.842 58.807 58.000 -0.059 0.000 1.445 233 F CB 0.045 39.062 39.000 0.028 0.000 1.081 233 F HN 0.114 nan 8.300 nan 0.000 0.558 234 R N -0.860 119.628 120.500 -0.020 0.000 2.100 234 R HA -0.045 4.294 4.340 -0.001 0.000 0.220 234 R C 1.057 176.974 176.300 -0.639 0.000 1.091 234 R CA 1.712 57.611 56.100 -0.335 0.000 0.986 234 R CB -0.324 29.705 30.300 -0.452 0.000 0.888 234 R HN 0.305 nan 8.270 nan 0.000 0.444 235 Y N -2.817 117.301 120.300 -0.303 0.000 2.512 235 Y HA 0.278 4.827 4.550 -0.001 0.000 0.268 235 Y C 0.485 175.850 175.900 -0.892 0.000 1.102 235 Y CA -0.314 57.366 58.100 -0.699 0.000 1.261 235 Y CB 0.705 38.468 38.460 -1.161 0.000 1.250 235 Y HN -0.079 nan 8.280 nan 0.000 0.506 236 F N -1.763 118.172 119.950 -0.025 0.000 2.729 236 F HA 0.232 4.758 4.527 -0.001 0.000 0.315 236 F C 0.725 176.333 175.800 -0.320 0.000 1.102 236 F CA -0.521 57.410 58.000 -0.115 0.000 1.204 236 F CB -0.094 38.900 39.000 -0.010 0.000 1.052 236 F HN 0.001 nan 8.300 nan 0.000 0.551 237 H N 0.952 119.728 119.070 -0.491 0.000 2.615 237 H HA 0.057 4.612 4.556 -0.001 0.000 0.363 237 H C 1.396 176.673 175.328 -0.085 0.000 1.148 237 H CA 0.529 56.322 56.048 -0.426 0.000 1.401 237 H CB 1.611 31.162 29.762 -0.351 0.000 1.461 237 H HN 0.220 nan 8.280 nan 0.000 0.588 238 S N 2.358 117.756 115.700 -0.503 0.000 2.469 238 S HA -0.110 4.360 4.470 -0.001 0.000 0.238 238 S C 0.737 175.236 174.600 -0.169 0.000 0.998 238 S CA 0.612 58.641 58.200 -0.284 0.000 0.957 238 S CB 0.228 63.255 63.200 -0.288 0.000 0.764 238 S HN 0.685 nan 8.310 nan 0.000 0.514 239 Q N 0.324 120.053 119.800 -0.117 0.000 2.379 239 Q HA 0.472 4.811 4.340 -0.001 0.000 0.278 239 Q C -1.717 174.420 176.000 0.228 0.000 1.068 239 Q CA -0.837 55.021 55.803 0.092 0.000 0.816 239 Q CB 1.621 30.439 28.738 0.133 0.000 1.387 239 Q HN 0.243 nan 8.270 nan 0.000 0.413 240 K N 3.737 124.217 120.400 0.135 0.000 2.262 240 K HA 0.447 4.767 4.320 -0.001 0.000 0.282 240 K C -1.337 175.329 176.600 0.111 0.000 1.066 240 K CA -0.086 56.269 56.287 0.114 0.000 0.901 240 K CB 0.342 32.870 32.500 0.048 0.000 1.089 240 K HN 0.482 nan 8.250 nan 0.000 0.476 241 I N 4.851 125.495 120.570 0.124 0.000 2.476 241 I HA 0.240 4.410 4.170 -0.001 0.000 0.281 241 I C 0.732 176.850 176.117 0.003 0.000 1.040 241 I CA -0.595 60.740 61.300 0.057 0.000 1.094 241 I CB 1.909 39.938 38.000 0.049 0.000 1.219 241 I HN 0.726 nan 8.210 nan 0.000 0.450 242 A N 4.042 126.858 122.820 -0.007 0.000 1.908 242 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 242 A C 2.381 179.934 177.584 -0.052 0.000 1.181 242 A CA 2.376 54.400 52.037 -0.022 0.000 0.627 242 A CB -0.589 18.401 19.000 -0.016 0.000 0.818 242 A HN 0.797 nan 8.150 nan 0.000 0.445 243 S N 0.054 115.711 115.700 -0.072 0.000 2.399 243 S HA 0.031 4.500 4.470 -0.001 0.000 0.231 243 S C 1.995 176.485 174.600 -0.183 0.000 1.022 243 S CA 1.375 59.511 58.200 -0.107 0.000 0.983 243 S CB -0.582 62.559 63.200 -0.098 0.000 0.803 243 S HN 0.900 nan 8.310 nan 0.000 0.480 244 A N 1.472 124.143 122.820 -0.249 0.000 1.897 244 A HA 0.170 4.489 4.320 -0.001 0.000 0.215 244 A C 2.411 179.874 177.584 -0.201 0.000 1.181 244 A CA 1.323 53.085 52.037 -0.459 0.000 0.620 244 A CB -1.030 17.358 19.000 -1.019 0.000 0.821 244 A HN 0.430 nan 8.150 nan 0.000 0.443 245 V N 0.215 120.101 119.914 -0.048 0.000 2.295 245 V HA -0.287 3.832 4.120 -0.001 0.000 0.246 245 V C 2.549 178.674 176.094 0.051 0.000 1.049 245 V CA 2.371 64.723 62.300 0.087 0.000 1.024 245 V CB -0.742 31.111 31.823 0.050 0.000 0.648 245 V HN 0.759 nan 8.190 nan 0.000 0.447 246 E N 0.355 120.544 120.200 -0.018 0.000 2.085 246 E HA -0.299 4.051 4.350 -0.001 0.000 0.194 246 E C 2.448 179.011 176.600 -0.063 0.000 0.994 246 E CA 1.649 58.035 56.400 -0.023 0.000 0.801 246 E CB -0.154 29.523 29.700 -0.038 0.000 0.743 246 E HN 0.505 nan 8.360 nan 0.000 0.453 247 R N -0.525 119.869 120.500 -0.177 0.000 2.094 247 R HA -0.223 4.116 4.340 -0.001 0.000 0.239 247 R C 2.075 178.171 176.300 -0.341 0.000 1.137 247 R CA 2.156 58.057 56.100 -0.332 0.000 0.943 247 R CB -0.477 29.469 30.300 -0.591 0.000 0.850 247 R HN 0.309 nan 8.270 nan 0.000 0.433 248 Y N -0.102 120.210 120.300 0.021 0.000 2.286 248 Y HA -0.042 4.508 4.550 -0.001 0.000 0.293 248 Y C 2.661 178.613 175.900 0.088 0.000 1.124 248 Y CA 1.401 59.539 58.100 0.064 0.000 1.178 248 Y CB -0.092 38.431 38.460 0.105 0.000 1.010 248 Y HN 0.128 nan 8.280 nan 0.000 0.536 249 T N -0.287 114.389 114.554 0.203 0.000 2.746 249 T HA -0.165 4.184 4.350 -0.001 0.000 0.267 249 T C 1.186 175.984 174.700 0.162 0.000 1.039 249 T CA 1.679 63.887 62.100 0.181 0.000 1.142 249 T CB -0.355 68.596 68.868 0.138 0.000 0.866 249 T HN 0.277 nan 8.240 nan 0.000 0.444 250 D N 0.718 121.181 120.400 0.105 0.000 2.117 250 D HA -0.085 4.555 4.640 -0.001 0.000 0.197 250 D C 2.217 178.593 176.300 0.127 0.000 0.987 250 D CA 1.033 55.093 54.000 0.100 0.000 0.829 250 D CB -0.331 40.493 40.800 0.041 0.000 0.961 250 D HN 0.355 nan 8.370 nan 0.000 0.460 251 E N 0.543 120.808 120.200 0.108 0.000 2.077 251 E HA -0.116 4.233 4.350 -0.001 0.000 0.193 251 E C 1.988 178.690 176.600 0.169 0.000 0.989 251 E CA 0.669 57.145 56.400 0.127 0.000 0.800 251 E CB -0.202 29.569 29.700 0.120 0.000 0.746 251 E HN 0.051 nan 8.360 nan 0.000 0.452 252 V N 0.852 120.887 119.914 0.201 0.000 2.343 252 V HA -0.239 3.880 4.120 -0.001 0.000 0.247 252 V C 2.425 178.721 176.094 0.337 0.000 1.051 252 V CA 2.240 64.686 62.300 0.244 0.000 1.036 252 V CB -0.510 31.484 31.823 0.284 0.000 0.654 252 V HN 0.256 nan 8.190 nan 0.000 0.451 253 R N -0.466 120.236 120.500 0.338 0.000 2.120 253 R HA -0.128 4.212 4.340 -0.001 0.000 0.234 253 R C 2.523 179.031 176.300 0.347 0.000 1.123 253 R CA 1.273 57.628 56.100 0.425 0.000 0.975 253 R CB -0.331 30.217 30.300 0.414 0.000 0.866 253 R HN 0.437 nan 8.270 nan 0.000 0.446 254 R N 0.690 121.341 120.500 0.252 0.000 2.075 254 R HA -0.083 4.256 4.340 -0.001 0.000 0.232 254 R C 2.055 178.479 176.300 0.206 0.000 1.126 254 R CA 1.103 57.331 56.100 0.214 0.000 0.963 254 R CB -0.071 30.330 30.300 0.169 0.000 0.858 254 R HN 0.034 nan 8.270 nan 0.000 0.435 255 V N 0.325 120.348 119.914 0.181 0.000 2.295 255 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 255 V C 1.855 177.963 176.094 0.023 0.000 1.049 255 V CA 1.791 64.183 62.300 0.154 0.000 1.024 255 V CB -0.621 31.198 31.823 -0.007 0.000 0.648 255 V HN 0.368 nan 8.190 nan 0.000 0.447 256 Y N 1.032 121.283 120.300 -0.082 0.000 2.274 256 Y HA -0.124 4.425 4.550 -0.001 0.000 0.290 256 Y C 2.486 178.143 175.900 -0.405 0.000 1.145 256 Y CA 1.373 59.196 58.100 -0.463 0.000 1.203 256 Y CB -0.789 36.941 38.460 -1.217 0.000 0.984 256 Y HN 0.306 nan 8.280 nan 0.000 0.533 257 G N -0.702 108.125 108.800 0.045 0.000 2.422 257 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.218 257 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.218 257 G C 1.711 176.711 174.900 0.167 0.000 1.146 257 G CA 1.303 46.555 45.100 0.252 0.000 0.769 257 G HN 0.284 nan 8.290 nan 0.000 0.547 258 V N 0.448 120.463 119.914 0.169 0.000 2.358 258 V HA -0.144 3.976 4.120 -0.001 0.000 0.246 258 V C 2.983 179.189 176.094 0.187 0.000 1.047 258 V CA 1.399 63.814 62.300 0.192 0.000 1.035 258 V CB -0.225 31.760 31.823 0.270 0.000 0.658 258 V HN 0.256 nan 8.190 nan 0.000 0.452 259 V N -0.024 119.939 119.914 0.083 0.000 2.270 259 V HA -0.223 3.896 4.120 -0.001 0.000 0.245 259 V C 2.537 178.473 176.094 -0.264 0.000 1.043 259 V CA 2.113 64.279 62.300 -0.224 0.000 1.014 259 V CB -0.623 30.895 31.823 -0.508 0.000 0.645 259 V HN 0.587 nan 8.190 nan 0.000 0.447 260 E N 0.379 120.518 120.200 -0.102 0.000 2.065 260 E HA -0.312 4.038 4.350 -0.001 0.000 0.201 260 E C 2.183 178.774 176.600 -0.016 0.000 1.016 260 E CA 2.383 58.785 56.400 0.004 0.000 0.818 260 E CB -0.470 29.387 29.700 0.261 0.000 0.749 260 E HN 0.493 nan 8.360 nan 0.000 0.453 261 M N -0.594 119.026 119.600 0.033 0.000 2.108 261 M HA -0.183 4.297 4.480 -0.001 0.000 0.261 261 M C 2.119 178.411 176.300 -0.014 0.000 1.066 261 M CA 2.034 57.350 55.300 0.027 0.000 1.107 261 M CB -0.187 32.449 32.600 0.060 0.000 1.356 261 M HN 0.252 nan 8.290 nan 0.000 0.406 262 A N 0.441 123.245 122.820 -0.026 0.000 1.877 262 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 262 A C 1.977 179.460 177.584 -0.168 0.000 1.186 262 A CA 1.595 53.602 52.037 -0.049 0.000 0.620 262 A CB -1.034 17.947 19.000 -0.032 0.000 0.822 262 A HN 0.590 nan 8.150 nan 0.000 0.443 263 L N -0.907 120.145 121.223 -0.286 0.000 2.093 263 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 263 L C 3.078 179.850 176.870 -0.163 0.000 1.085 263 L CA 0.937 55.591 54.840 -0.310 0.000 0.755 263 L CB -0.573 41.224 42.059 -0.435 0.000 0.904 263 L HN 0.438 nan 8.230 nan 0.000 0.435 264 A N 0.120 122.878 122.820 -0.103 0.000 1.902 264 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 264 A C 2.169 179.722 177.584 -0.050 0.000 1.181 264 A CA 1.625 53.627 52.037 -0.057 0.000 0.623 264 A CB -0.391 18.595 19.000 -0.025 0.000 0.818 264 A HN 0.461 nan 8.150 nan 0.000 0.443 265 E N -1.018 119.155 120.200 -0.045 0.000 2.106 265 E HA -0.186 4.164 4.350 -0.001 0.000 0.192 265 E C 2.283 178.861 176.600 -0.036 0.000 0.984 265 E CA 1.049 57.431 56.400 -0.030 0.000 0.806 265 E CB -0.109 29.583 29.700 -0.013 0.000 0.750 265 E HN 0.389 nan 8.360 nan 0.000 0.458 266 R N 0.940 121.405 120.500 -0.058 0.000 2.092 266 R HA -0.078 4.261 4.340 -0.001 0.000 0.231 266 R C 2.167 178.436 176.300 -0.051 0.000 1.119 266 R CA 1.214 57.279 56.100 -0.058 0.000 0.970 266 R CB -0.141 30.102 30.300 -0.094 0.000 0.864 266 R HN -0.066 nan 8.270 nan 0.000 0.440 267 R N 0.877 121.341 120.500 -0.060 0.000 2.070 267 R HA -0.122 4.218 4.340 -0.001 0.000 0.233 267 R C 1.956 178.243 176.300 -0.022 0.000 1.137 267 R CA 2.244 58.322 56.100 -0.037 0.000 0.945 267 R CB -0.562 29.712 30.300 -0.044 0.000 0.845 267 R HN 0.413 nan 8.270 nan 0.000 0.430 268 E N -0.453 119.727 120.200 -0.033 0.000 2.097 268 E HA -0.259 4.090 4.350 -0.001 0.000 0.196 268 E C 1.655 178.249 176.600 -0.010 0.000 1.000 268 E CA 1.611 57.992 56.400 -0.032 0.000 0.804 268 E CB -0.255 29.427 29.700 -0.030 0.000 0.740 268 E HN 0.478 nan 8.360 nan 0.000 0.454 269 A N 0.867 123.684 122.820 -0.006 0.000 1.930 269 A HA -0.118 4.202 4.320 -0.001 0.000 0.217 269 A C 2.138 179.733 177.584 0.019 0.000 1.175 269 A CA 1.170 53.210 52.037 0.004 0.000 0.627 269 A CB -0.601 18.398 19.000 -0.002 0.000 0.815 269 A HN 0.394 nan 8.150 nan 0.000 0.443 270 L N 0.098 121.335 121.223 0.023 0.000 2.083 270 L HA -0.108 4.232 4.340 -0.001 0.000 0.209 270 L C 2.263 179.211 176.870 0.129 0.000 1.083 270 L CA 1.803 56.671 54.840 0.046 0.000 0.752 270 L CB -0.451 41.636 42.059 0.047 0.000 0.899 270 L HN 0.143 nan 8.230 nan 0.000 0.433 271 V N -0.033 119.970 119.914 0.148 0.000 2.594 271 V HA -0.199 3.921 4.120 -0.001 0.000 0.253 271 V C 1.435 177.649 176.094 0.200 0.000 1.069 271 V CA 1.813 64.255 62.300 0.236 0.000 1.082 271 V CB -0.976 30.832 31.823 -0.025 0.000 0.680 271 V HN 0.623 nan 8.190 nan 0.000 0.469 296 D N 1.859 122.250 120.400 -0.015 0.000 2.441 296 D HA 0.142 4.782 4.640 -0.001 0.000 0.243 296 D C -0.981 175.171 176.300 -0.247 0.000 1.257 296 D CA 0.829 54.784 54.000 -0.075 0.000 1.027 296 D CB -0.108 40.627 40.800 -0.109 0.000 1.084 296 D HN 0.175 nan 8.370 nan 0.000 0.514 297 Y N 2.057 122.402 120.300 0.076 0.000 2.534 297 Y HA 0.346 4.896 4.550 -0.001 0.000 0.345 297 Y C -1.888 173.919 175.900 -0.155 0.000 1.031 297 Y CA -2.043 56.046 58.100 -0.017 0.000 1.022 297 Y CB 1.988 40.432 38.460 -0.027 0.000 1.292 297 Y HN 0.184 nan 8.280 nan 0.000 0.459 298 P HA 0.269 nan 4.420 nan 0.000 0.275 298 P C -0.993 175.881 177.300 -0.710 0.000 1.228 298 P CA -0.097 62.479 63.100 -0.873 0.000 0.786 298 P CB 1.811 32.696 31.700 -1.359 0.000 0.927 299 V N 2.805 122.238 119.914 -0.801 0.000 2.680 299 V HA 0.434 4.553 4.120 -0.001 0.000 0.309 299 V C -0.618 175.021 176.094 -0.758 0.000 1.052 299 V CA -0.343 61.597 62.300 -0.600 0.000 0.908 299 V CB 1.696 33.344 31.823 -0.291 0.000 1.001 299 V HN 0.625 nan 8.190 nan 0.000 0.431 300 W N 3.233 124.527 121.300 -0.010 0.000 2.799 300 W HA 0.577 5.237 4.660 -0.001 0.000 0.349 300 W C 0.920 177.357 176.519 -0.137 0.000 1.100 300 W CA -0.765 56.585 57.345 0.009 0.000 1.174 300 W CB 1.506 30.993 29.460 0.045 0.000 1.427 300 W HN 0.375 nan 8.180 nan 0.000 0.547 301 L N 1.239 122.496 121.223 0.055 0.000 2.046 301 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 301 L C 0.383 177.204 176.870 -0.081 0.000 1.077 301 L CA 0.989 55.643 54.840 -0.310 0.000 0.747 301 L CB -0.659 40.945 42.059 -0.759 0.000 0.896 301 L HN 0.162 nan 8.230 nan 0.000 0.432 302 V N -1.091 118.863 119.914 0.066 0.000 2.656 302 V HA 0.519 4.638 4.120 -0.001 0.000 0.307 302 V C 0.674 176.826 176.094 0.097 0.000 1.051 302 V CA -0.476 61.891 62.300 0.111 0.000 0.893 302 V CB 1.304 33.219 31.823 0.154 0.000 0.999 302 V HN 0.364 nan 8.190 nan 0.000 0.426 303 G N 2.753 111.596 108.800 0.070 0.000 2.341 303 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.292 303 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.292 303 G C 0.182 175.127 174.900 0.074 0.000 1.021 303 G CA 0.446 45.574 45.100 0.046 0.000 0.905 303 G HN 1.014 nan 8.290 nan 0.000 0.508 304 D N -1.221 119.251 120.400 0.120 0.000 2.713 304 D HA -0.201 4.439 4.640 -0.001 0.000 0.231 304 D C 0.740 177.204 176.300 0.273 0.000 1.173 304 D CA 2.138 56.247 54.000 0.181 0.000 0.628 304 D CB -0.870 39.978 40.800 0.081 0.000 1.033 304 D HN 1.229 nan 8.370 nan 0.000 0.419 305 K N -1.648 118.905 120.400 0.254 0.000 2.562 305 K HA 0.507 4.827 4.320 -0.001 0.000 0.267 305 K C -0.745 175.545 176.600 -0.517 0.000 0.938 305 K CA -1.143 55.127 56.287 -0.028 0.000 0.840 305 K CB 1.462 33.929 32.500 -0.054 0.000 1.390 305 K HN -0.054 nan 8.250 nan 0.000 0.428 306 L N 2.529 123.064 121.223 -1.146 0.000 2.513 306 L HA 0.276 4.615 4.340 -0.001 0.000 0.272 306 L C -0.451 176.109 176.870 -0.517 0.000 1.187 306 L CA 1.408 55.463 54.840 -1.308 0.000 0.895 306 L CB 0.546 41.818 42.059 -1.311 0.000 1.147 306 L HN 0.946 nan 8.230 nan 0.000 0.483 307 T N 1.503 115.875 114.554 -0.304 0.000 2.804 307 T HA 0.386 4.736 4.350 -0.001 0.000 0.290 307 T C 1.264 175.953 174.700 -0.018 0.000 1.099 307 T CA -0.192 61.860 62.100 -0.079 0.000 1.011 307 T CB 0.542 69.449 68.868 0.066 0.000 1.291 307 T HN 0.615 nan 8.240 nan 0.000 0.523 308 I N -0.644 119.954 120.570 0.046 0.000 2.700 308 I HA 0.142 4.311 4.170 -0.001 0.000 0.261 308 I C 2.441 178.643 176.117 0.140 0.000 1.219 308 I CA 1.111 62.436 61.300 0.042 0.000 1.463 308 I CB -0.902 37.094 38.000 -0.007 0.000 1.092 308 I HN 0.666 nan 8.210 nan 0.000 0.452 309 A N 1.812 124.765 122.820 0.223 0.000 1.898 309 A HA -0.174 4.145 4.320 -0.001 0.000 0.216 309 A C 2.027 179.885 177.584 0.457 0.000 1.181 309 A CA 1.970 54.225 52.037 0.362 0.000 0.620 309 A CB -0.535 18.688 19.000 0.372 0.000 0.819 309 A HN 0.517 nan 8.150 nan 0.000 0.442 310 D N 0.095 120.696 120.400 0.336 0.000 2.110 310 D HA -0.050 4.589 4.640 -0.001 0.000 0.202 310 D C 2.006 178.399 176.300 0.155 0.000 0.975 310 D CA 1.063 55.303 54.000 0.400 0.000 0.839 310 D CB -0.321 40.686 40.800 0.345 0.000 0.996 310 D HN 0.417 nan 8.370 nan 0.000 0.464 311 L N 1.292 122.545 121.223 0.050 0.000 2.127 311 L HA -0.144 4.195 4.340 -0.001 0.000 0.211 311 L C 2.643 179.563 176.870 0.082 0.000 1.089 311 L CA 0.801 55.640 54.840 -0.001 0.000 0.757 311 L CB -0.484 41.548 42.059 -0.044 0.000 0.899 311 L HN -0.035 nan 8.230 nan 0.000 0.434 312 A N -0.138 122.769 122.820 0.145 0.000 2.024 312 A HA -0.204 4.116 4.320 -0.001 0.000 0.220 312 A C 1.947 179.604 177.584 0.121 0.000 1.164 312 A CA 1.617 53.715 52.037 0.102 0.000 0.643 312 A CB -0.656 18.360 19.000 0.026 0.000 0.806 312 A HN 0.362 nan 8.150 nan 0.000 0.451 313 F N -0.920 119.109 119.950 0.132 0.000 2.416 313 F HA -0.010 4.517 4.527 -0.001 0.000 0.296 313 F C 2.277 178.191 175.800 0.190 0.000 1.099 313 F CA 0.726 58.836 58.000 0.182 0.000 1.427 313 F CB -0.524 38.557 39.000 0.136 0.000 1.079 313 F HN -0.011 nan 8.300 nan 0.000 0.536 314 V N 1.488 121.507 119.914 0.176 0.000 2.222 314 V HA -0.317 3.803 4.120 -0.001 0.000 0.252 314 V C -0.234 175.927 176.094 0.112 0.000 1.060 314 V CA 2.472 64.812 62.300 0.066 0.000 1.027 314 V CB -1.924 29.883 31.823 -0.027 0.000 0.644 314 V HN 0.189 nan 8.190 nan 0.000 0.448 315 P HA -0.152 nan 4.420 nan 0.000 0.218 315 P C 1.155 178.397 177.300 -0.097 0.000 1.148 315 P CA 1.639 64.706 63.100 -0.055 0.000 0.822 315 P CB -0.117 31.522 31.700 -0.101 0.000 0.784 316 W N -0.474 120.939 121.300 0.188 0.000 2.523 316 W HA 0.093 4.752 4.660 -0.000 0.000 0.278 316 W C 2.076 178.777 176.519 0.304 0.000 1.236 316 W CA 0.462 57.936 57.345 0.215 0.000 1.306 316 W CB -1.269 28.310 29.460 0.198 0.000 1.101 316 W HN -0.045 nan 8.180 nan 0.000 0.577 317 N N 0.467 119.517 118.700 0.583 0.000 2.205 317 N HA -0.191 4.548 4.740 -0.001 0.000 0.186 317 N C 0.951 176.635 175.510 0.290 0.000 1.015 317 N CA 1.262 54.622 53.050 0.517 0.000 0.862 317 N CB -0.517 38.223 38.487 0.421 0.000 0.986 317 N HN 0.351 nan 8.380 nan 0.000 0.429 318 N N 0.006 118.819 118.700 0.187 0.000 2.571 318 N HA -0.036 4.703 4.740 -0.001 0.000 0.189 318 N C 1.000 176.560 175.510 0.082 0.000 1.154 318 N CA 0.009 53.113 53.050 0.089 0.000 0.907 318 N CB 0.483 38.971 38.487 0.001 0.000 0.977 318 N HN 0.036 nan 8.380 nan 0.000 0.449 319 V N 0.278 120.276 119.914 0.141 0.000 3.604 319 V HA -0.008 4.111 4.120 -0.001 0.000 0.277 319 V C 1.710 177.924 176.094 0.200 0.000 1.399 319 V CA 0.094 62.474 62.300 0.135 0.000 1.034 319 V CB 0.575 32.458 31.823 0.100 0.000 0.824 319 V HN 0.152 nan 8.190 nan 0.000 0.439 320 V N -0.143 119.919 119.914 0.247 0.000 3.026 320 V HA -0.153 3.967 4.120 -0.001 0.000 0.265 320 V C 2.109 178.313 176.094 0.185 0.000 1.121 320 V CA 2.031 64.478 62.300 0.245 0.000 1.142 320 V CB -1.128 30.853 31.823 0.264 0.000 0.730 320 V HN 0.772 nan 8.190 nan 0.000 0.503 321 D N 0.809 121.299 120.400 0.150 0.000 2.219 321 D HA -0.241 4.398 4.640 -0.001 0.000 0.205 321 D C 2.049 178.435 176.300 0.143 0.000 0.970 321 D CA 1.047 55.121 54.000 0.124 0.000 0.851 321 D CB -0.446 40.411 40.800 0.096 0.000 0.943 321 D HN 0.453 nan 8.370 nan 0.000 0.488 322 R N 0.518 121.118 120.500 0.168 0.000 2.285 322 R HA 0.042 4.382 4.340 -0.001 0.000 0.213 322 R C 1.810 178.301 176.300 0.319 0.000 1.068 322 R CA 0.662 56.894 56.100 0.220 0.000 1.004 322 R CB -0.130 30.280 30.300 0.183 0.000 0.873 322 R HN 0.487 nan 8.270 nan 0.000 0.467 323 I N -4.251 116.466 120.570 0.246 0.000 3.856 323 I HA 0.397 4.566 4.170 -0.001 0.000 0.330 323 I C 0.533 176.741 176.117 0.151 0.000 1.546 323 I CA 0.064 61.488 61.300 0.206 0.000 1.132 323 I CB 0.774 38.905 38.000 0.220 0.000 1.157 323 I HN 0.059 nan 8.210 nan 0.000 0.440 324 G N 2.287 111.170 108.800 0.139 0.000 2.136 324 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.242 324 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.242 324 G C -0.069 174.893 174.900 0.104 0.000 0.989 324 G CA 0.040 45.203 45.100 0.105 0.000 0.682 324 G HN 0.496 nan 8.290 nan 0.000 0.522 325 I N 1.100 121.745 120.570 0.125 0.000 2.321 325 I HA 0.252 4.421 4.170 -0.001 0.000 0.291 325 I C 0.012 176.186 176.117 0.094 0.000 0.998 325 I CA -0.818 60.558 61.300 0.126 0.000 1.227 325 I CB 1.418 39.513 38.000 0.159 0.000 1.368 325 I HN 0.087 nan 8.210 nan 0.000 0.466 326 N N 7.774 126.515 118.700 0.069 0.000 2.589 326 N HA 0.278 5.017 4.740 -0.001 0.000 0.232 326 N C 0.856 176.399 175.510 0.055 0.000 1.015 326 N CA -0.161 52.915 53.050 0.043 0.000 0.931 326 N CB 0.974 39.462 38.487 0.001 0.000 1.150 326 N HN 0.607 nan 8.380 nan 0.000 0.512 327 I N 2.594 123.227 120.570 0.106 0.000 2.163 327 I HA -0.305 3.864 4.170 -0.001 0.000 0.243 327 I C 2.401 178.606 176.117 0.147 0.000 1.085 327 I CA 1.110 62.525 61.300 0.192 0.000 1.347 327 I CB -0.039 38.083 38.000 0.203 0.000 1.044 327 I HN 0.530 nan 8.210 nan 0.000 0.408 328 K N 1.378 121.790 120.400 0.019 0.000 2.074 328 K HA -0.208 4.112 4.320 -0.001 0.000 0.209 328 K C 1.990 178.435 176.600 -0.258 0.000 1.048 328 K CA 1.723 57.785 56.287 -0.376 0.000 0.926 328 K CB -0.049 32.105 32.500 -0.576 0.000 0.713 328 K HN 0.315 nan 8.250 nan 0.000 0.444 329 I N 0.060 120.535 120.570 -0.159 0.000 2.385 329 I HA -0.132 4.038 4.170 -0.001 0.000 0.244 329 I C 2.044 178.050 176.117 -0.184 0.000 1.089 329 I CA 0.847 62.056 61.300 -0.152 0.000 1.410 329 I CB -0.145 37.782 38.000 -0.122 0.000 1.117 329 I HN 0.172 nan 8.210 nan 0.000 0.429 330 E N 0.619 120.672 120.200 -0.245 0.000 2.107 330 E HA -0.060 4.290 4.350 -0.001 0.000 0.191 330 E C -0.183 175.909 176.600 -0.846 0.000 0.982 330 E CA 1.088 57.132 56.400 -0.594 0.000 0.809 330 E CB 0.165 29.408 29.700 -0.762 0.000 0.756 330 E HN 0.324 nan 8.360 nan 0.000 0.459 331 F N -0.352 119.611 119.950 0.021 0.000 2.686 331 F HA 0.281 4.807 4.527 -0.001 0.000 0.365 331 F C -2.137 173.720 175.800 0.095 0.000 1.196 331 F CA -2.276 55.761 58.000 0.062 0.000 1.198 331 F CB 1.550 40.606 39.000 0.093 0.000 1.454 331 F HN -0.144 nan 8.300 nan 0.000 0.539 332 P HA -0.213 nan 4.420 nan 0.000 0.215 332 P C 1.606 179.040 177.300 0.223 0.000 1.163 332 P CA 1.630 64.825 63.100 0.158 0.000 0.894 332 P CB 0.408 32.148 31.700 0.068 0.000 0.791 333 E N -0.634 119.663 120.200 0.163 0.000 2.077 333 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 333 E C 2.121 178.821 176.600 0.167 0.000 0.989 333 E CA 0.930 57.397 56.400 0.112 0.000 0.800 333 E CB -1.033 28.673 29.700 0.010 0.000 0.746 333 E HN 0.086 nan 8.360 nan 0.000 0.452 334 V N 0.994 121.046 119.914 0.230 0.000 2.407 334 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 334 V C 2.197 178.550 176.094 0.432 0.000 1.055 334 V CA 1.703 64.225 62.300 0.369 0.000 1.049 334 V CB -0.671 31.385 31.823 0.389 0.000 0.662 334 V HN 0.236 nan 8.190 nan 0.000 0.455 335 Y N 1.448 121.888 120.300 0.234 0.000 2.097 335 Y HA -0.285 4.265 4.550 -0.001 0.000 0.282 335 Y C 2.492 178.475 175.900 0.138 0.000 1.152 335 Y CA 2.001 60.199 58.100 0.163 0.000 1.136 335 Y CB -0.274 38.249 38.460 0.105 0.000 0.975 335 Y HN 0.174 nan 8.280 nan 0.000 0.498 336 K N -1.180 119.261 120.400 0.070 0.000 2.026 336 K HA -0.238 4.081 4.320 -0.001 0.000 0.208 336 K C 1.937 178.574 176.600 0.063 0.000 1.048 336 K CA 1.653 57.915 56.287 -0.041 0.000 0.929 336 K CB -0.804 31.755 32.500 0.097 0.000 0.713 336 K HN 0.499 nan 8.250 nan 0.000 0.439 337 W N 1.779 123.054 121.300 -0.042 0.000 2.317 337 W HA -0.252 4.407 4.660 -0.001 0.000 0.318 337 W C 2.377 178.919 176.519 0.038 0.000 1.227 337 W CA 2.238 59.558 57.345 -0.041 0.000 1.269 337 W CB -0.905 28.514 29.460 -0.067 0.000 1.155 337 W HN -0.012 nan 8.180 nan 0.000 0.484 338 T N -0.117 114.464 114.554 0.045 0.000 2.915 338 T HA -0.194 4.156 4.350 -0.001 0.000 0.269 338 T C 1.931 176.542 174.700 -0.149 0.000 1.071 338 T CA 1.832 63.836 62.100 -0.161 0.000 1.132 338 T CB -0.418 68.434 68.868 -0.028 0.000 0.878 338 T HN 0.238 nan 8.240 nan 0.000 0.479 339 K N -0.705 119.564 120.400 -0.218 0.000 2.062 339 K HA -0.106 4.214 4.320 -0.001 0.000 0.205 339 K C 2.254 178.752 176.600 -0.170 0.000 1.051 339 K CA 1.140 57.255 56.287 -0.287 0.000 0.941 339 K CB -0.165 32.026 32.500 -0.514 0.000 0.719 339 K HN 0.424 nan 8.250 nan 0.000 0.440 340 H N 0.244 119.265 119.070 -0.082 0.000 2.353 340 H HA -0.104 4.451 4.556 -0.001 0.000 0.300 340 H C 2.125 177.495 175.328 0.070 0.000 1.090 340 H CA 1.848 57.901 56.048 0.009 0.000 1.327 340 H CB -0.023 29.745 29.762 0.009 0.000 1.383 340 H HN 0.287 nan 8.280 nan 0.000 0.508 341 M N -0.575 119.124 119.600 0.165 0.000 2.132 341 M HA -0.133 4.346 4.480 -0.001 0.000 0.263 341 M C 2.217 178.519 176.300 0.004 0.000 1.065 341 M CA 1.059 56.403 55.300 0.075 0.000 1.122 341 M CB -0.056 32.507 32.600 -0.062 0.000 1.365 341 M HN 0.126 nan 8.290 nan 0.000 0.411 342 M N -0.455 119.124 119.600 -0.035 0.000 2.460 342 M HA -0.116 4.363 4.480 -0.001 0.000 0.263 342 M C 1.616 177.898 176.300 -0.030 0.000 1.071 342 M CA 1.467 56.739 55.300 -0.047 0.000 1.096 342 M CB -0.842 31.716 32.600 -0.070 0.000 1.408 342 M HN 0.247 nan 8.290 nan 0.000 0.463 343 R N -0.422 120.071 120.500 -0.011 0.000 2.300 343 R HA 0.129 4.468 4.340 -0.001 0.000 0.199 343 R C 0.256 176.569 176.300 0.021 0.000 0.920 343 R CA -0.082 56.018 56.100 -0.000 0.000 1.046 343 R CB 0.288 30.587 30.300 -0.002 0.000 0.984 343 R HN 0.325 nan 8.270 nan 0.000 0.493 344 R N 1.816 122.333 120.500 0.029 0.000 2.442 344 R HA 0.037 4.376 4.340 -0.001 0.000 0.291 344 R C -1.526 174.779 176.300 0.008 0.000 1.069 344 R CA -1.279 54.836 56.100 0.025 0.000 1.022 344 R CB 0.429 30.737 30.300 0.014 0.000 0.976 344 R HN -0.010 nan 8.270 nan 0.000 0.443 345 P HA -0.238 nan 4.420 nan 0.000 0.215 345 P C 0.863 178.168 177.300 0.007 0.000 1.153 345 P CA 1.572 64.676 63.100 0.007 0.000 0.853 345 P CB 0.172 31.877 31.700 0.008 0.000 0.788 346 A N -0.099 122.721 122.820 0.000 0.000 1.933 346 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 346 A C 2.503 180.096 177.584 0.014 0.000 1.175 346 A CA 1.780 53.819 52.037 0.004 0.000 0.628 346 A CB -1.595 17.392 19.000 -0.022 0.000 0.814 346 A HN 0.085 nan 8.150 nan 0.000 0.444 347 V N 0.127 120.041 119.914 -0.001 0.000 2.358 347 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 347 V C 2.401 178.496 176.094 0.001 0.000 1.047 347 V CA 1.827 64.126 62.300 -0.002 0.000 1.035 347 V CB -0.651 31.160 31.823 -0.020 0.000 0.658 347 V HN 0.565 nan 8.190 nan 0.000 0.452 348 I N -0.116 120.452 120.570 -0.003 0.000 2.127 348 I HA -0.297 3.872 4.170 -0.001 0.000 0.241 348 I C 2.631 178.754 176.117 0.009 0.000 1.075 348 I CA 1.922 63.217 61.300 -0.009 0.000 1.334 348 I CB -0.463 37.532 38.000 -0.007 0.000 1.040 348 I HN 0.271 nan 8.210 nan 0.000 0.405 349 K N 1.210 121.627 120.400 0.028 0.000 2.009 349 K HA -0.249 4.070 4.320 -0.001 0.000 0.210 349 K C 2.213 178.869 176.600 0.094 0.000 1.049 349 K CA 1.840 58.157 56.287 0.051 0.000 0.929 349 K CB -0.183 32.349 32.500 0.053 0.000 0.714 349 K HN 0.315 nan 8.250 nan 0.000 0.440 350 A N 1.117 124.010 122.820 0.122 0.000 1.883 350 A HA -0.091 4.228 4.320 -0.001 0.000 0.217 350 A C 1.126 178.852 177.584 0.237 0.000 1.186 350 A CA 1.009 53.173 52.037 0.211 0.000 0.624 350 A CB -0.419 18.691 19.000 0.184 0.000 0.822 350 A HN 0.214 nan 8.150 nan 0.000 0.444 351 L N 0.000 121.271 121.223 0.080 0.000 2.949 351 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 351 L CA 0.000 54.770 54.840 -0.117 0.000 0.813 351 L CB 0.000 41.925 42.059 -0.222 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502