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 3nrm_1_A DATA FIRST_RESID 126 DATA SEQUENCE RQWALEDFEI GRPLGKGKFG NVYLAREKQS KFILALKVLF KAQLEKAGVE DATA SEQUENCE HQLRREVEIQ SHLRHPNILR LYGYFHDATR VYLILEYAPL GTVYRELQKL DATA SEQUENCE SKFDEQRTAT YITELANALS YCHSKRVIHR DIKPENLLLG SAGELKIADF DATA SEQUENCE GWSVHAPSSR RAALCGTLDY LPPEMIEGRM HDEKVDLWSL GVLCYEFLVG DATA SEQUENCE KPPFEANTYQ ETYKRISRVE FTFPDFVTEG ARDLISRLLK HNPSQRPMLR DATA SEQUENCE EVLEHPWITA NSS 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 126 R HA 0.000 nan 4.340 nan 0.000 0.208 126 R C 0.000 176.087 176.300 -0.356 0.000 0.893 126 R CA 0.000 55.962 56.100 -0.230 0.000 0.921 126 R CB 0.000 30.263 30.300 -0.062 0.000 0.687 127 Q N 1.417 120.906 119.800 -0.519 0.000 2.400 127 Q HA 0.375 4.724 4.340 0.016 0.000 0.255 127 Q C -1.746 173.893 176.000 -0.601 0.000 1.008 127 Q CA -0.053 55.494 55.803 -0.427 0.000 0.841 127 Q CB 0.505 29.072 28.738 -0.284 0.000 1.220 127 Q HN 0.276 nan 8.270 nan 0.000 0.474 128 W N 2.382 123.554 121.300 -0.213 0.000 2.509 128 W HA 0.837 5.506 4.660 0.014 0.000 0.351 128 W C -0.215 175.898 176.519 -0.677 0.000 1.107 128 W CA -0.852 56.247 57.345 -0.410 0.000 1.264 128 W CB 1.699 30.976 29.460 -0.306 0.000 1.312 128 W HN 0.643 nan 8.180 nan 0.000 0.608 129 A N 1.155 123.615 122.820 -0.600 0.000 2.606 129 A HA 0.443 4.772 4.320 0.016 0.000 0.293 129 A C -0.224 176.996 177.584 -0.606 0.000 1.082 129 A CA -0.701 50.953 52.037 -0.638 0.000 0.685 129 A CB 1.272 20.106 19.000 -0.276 0.000 1.284 129 A HN 0.760 nan 8.150 nan 0.000 0.408 130 L N 0.954 122.026 121.223 -0.252 0.000 2.079 130 L HA -0.134 4.215 4.340 0.016 0.000 0.210 130 L C 2.223 179.106 176.870 0.022 0.000 1.081 130 L CA 3.039 57.879 54.840 -0.001 0.000 0.752 130 L CB -0.496 41.544 42.059 -0.032 0.000 0.896 130 L HN 0.911 nan 8.230 nan 0.000 0.433 131 E N -2.005 118.161 120.200 -0.056 0.000 2.472 131 E HA -0.186 4.173 4.350 0.016 0.000 0.200 131 E C 0.767 177.301 176.600 -0.111 0.000 1.046 131 E CA 1.034 57.398 56.400 -0.059 0.000 0.871 131 E CB -0.405 29.257 29.700 -0.063 0.000 0.806 131 E HN 0.540 nan 8.360 nan 0.000 0.533 132 D N -0.064 120.206 120.400 -0.216 0.000 2.349 132 D HA 0.087 4.736 4.640 0.016 0.000 0.215 132 D C -0.404 175.538 176.300 -0.597 0.000 1.016 132 D CA 0.416 54.179 54.000 -0.395 0.000 0.870 132 D CB 0.113 40.645 40.800 -0.447 0.000 0.917 132 D HN 0.142 nan 8.370 nan 0.000 0.524 133 F N 0.691 120.609 119.950 -0.054 0.000 2.546 133 F HA 0.352 4.888 4.527 0.015 0.000 0.320 133 F C 0.505 176.286 175.800 -0.032 0.000 1.076 133 F CA -1.051 56.922 58.000 -0.046 0.000 0.928 133 F CB 1.726 40.695 39.000 -0.051 0.000 1.189 133 F HN -0.417 nan 8.300 nan 0.000 0.465 134 E N 2.244 122.548 120.200 0.173 0.000 2.129 134 E HA 0.415 4.774 4.350 0.016 0.000 0.268 134 E C -1.035 175.611 176.600 0.076 0.000 0.900 134 E CA -0.710 55.742 56.400 0.087 0.000 0.755 134 E CB 1.807 31.535 29.700 0.048 0.000 1.117 134 E HN 0.351 nan 8.360 nan 0.000 0.410 135 I N 2.420 123.017 120.570 0.046 0.000 2.519 135 I HA 0.241 4.420 4.170 0.016 0.000 0.287 135 I C 0.964 177.096 176.117 0.024 0.000 1.047 135 I CA 0.525 61.836 61.300 0.017 0.000 1.381 135 I CB 1.308 39.277 38.000 -0.052 0.000 1.417 135 I HN 0.568 nan 8.210 nan 0.000 0.540 136 G N 4.624 113.452 108.800 0.046 0.000 3.252 136 G HA2 0.393 4.362 3.960 0.016 0.000 0.181 136 G HA3 0.393 4.362 3.960 0.016 0.000 0.181 136 G C -0.572 174.394 174.900 0.109 0.000 1.187 136 G CA -0.856 44.272 45.100 0.048 0.000 0.886 136 G HN 0.506 nan 8.290 nan 0.000 0.615 137 R N 0.870 121.411 120.500 0.069 0.000 2.583 137 R HA 0.143 4.492 4.340 0.016 0.000 0.274 137 R C -2.294 174.067 176.300 0.102 0.000 0.998 137 R CA -0.591 55.556 56.100 0.079 0.000 1.081 137 R CB 0.245 30.565 30.300 0.033 0.000 0.940 137 R HN 0.061 nan 8.270 nan 0.000 0.413 138 P HA 0.053 nan 4.420 nan 0.000 0.280 138 P C 0.028 177.247 177.300 -0.134 0.000 1.300 138 P CA 0.068 63.065 63.100 -0.171 0.000 0.785 138 P CB 0.698 32.282 31.700 -0.194 0.000 0.874 139 L N 1.851 122.996 121.223 -0.129 0.000 2.072 139 L HA 0.162 4.512 4.340 0.016 0.000 0.205 139 L C 1.335 178.167 176.870 -0.063 0.000 1.079 139 L CA 1.165 55.984 54.840 -0.035 0.000 0.752 139 L CB -0.587 41.498 42.059 0.042 0.000 0.906 139 L HN 0.450 nan 8.230 nan 0.000 0.436 140 G N -0.916 107.804 108.800 -0.133 0.000 2.698 140 G HA2 0.406 4.376 3.960 0.016 0.000 0.293 140 G HA3 0.406 4.376 3.960 0.016 0.000 0.293 140 G C -1.509 173.298 174.900 -0.156 0.000 1.437 140 G CA -0.643 44.388 45.100 -0.115 0.000 0.852 140 G HN -0.300 nan 8.290 nan 0.000 0.499 141 K N 0.110 120.439 120.400 -0.117 0.000 2.172 141 K HA 0.674 5.003 4.320 0.016 0.000 0.276 141 K C 0.307 176.860 176.600 -0.078 0.000 1.013 141 K CA -0.310 55.918 56.287 -0.099 0.000 0.913 141 K CB 1.899 34.355 32.500 -0.072 0.000 1.055 141 K HN 0.715 nan 8.250 nan 0.000 0.461 142 G N 1.099 109.867 108.800 -0.055 0.000 2.816 142 G HA2 0.251 4.220 3.960 0.016 0.000 0.288 142 G HA3 0.251 4.220 3.960 0.016 0.000 0.288 142 G C 0.617 175.488 174.900 -0.048 0.000 1.334 142 G CA -0.546 44.532 45.100 -0.035 0.000 0.978 142 G HN 0.400 nan 8.290 nan 0.000 0.493 143 K N -0.675 119.678 120.400 -0.078 0.000 1.991 143 K HA 0.062 4.392 4.320 0.016 0.000 0.207 143 K C 1.572 177.939 176.600 -0.387 0.000 1.045 143 K CA 1.307 57.433 56.287 -0.267 0.000 0.937 143 K CB -0.425 31.856 32.500 -0.365 0.000 0.720 143 K HN 0.380 nan 8.250 nan 0.000 0.438 144 F N 1.107 121.069 119.950 0.019 0.000 2.749 144 F HA 0.338 4.872 4.527 0.011 0.000 0.300 144 F C 1.193 177.078 175.800 0.142 0.000 1.103 144 F CA 0.235 58.267 58.000 0.053 0.000 1.342 144 F CB 0.950 39.950 39.000 0.000 0.000 1.098 144 F HN 0.332 nan 8.300 nan 0.000 0.586 145 G N -0.527 108.407 108.800 0.224 0.000 2.325 145 G HA2 0.194 4.164 3.960 0.016 0.000 0.297 145 G HA3 0.194 4.164 3.960 0.016 0.000 0.297 145 G C -1.731 173.226 174.900 0.095 0.000 1.448 145 G CA -1.113 44.114 45.100 0.212 0.000 0.838 145 G HN -0.123 nan 8.290 nan 0.000 0.579 146 N N -1.231 117.524 118.700 0.093 0.000 2.485 146 N HA 0.649 5.398 4.740 0.016 0.000 0.280 146 N C -0.398 175.030 175.510 -0.137 0.000 1.205 146 N CA -0.496 52.503 53.050 -0.084 0.000 0.959 146 N CB 1.901 40.236 38.487 -0.252 0.000 1.206 146 N HN 0.396 nan 8.380 nan 0.000 0.545 147 V N 1.262 121.014 119.914 -0.269 0.000 2.427 147 V HA 0.396 4.525 4.120 0.016 0.000 0.286 147 V C -0.953 174.938 176.094 -0.339 0.000 1.034 147 V CA -0.449 61.752 62.300 -0.164 0.000 0.893 147 V CB -0.172 31.606 31.823 -0.075 0.000 0.982 147 V HN 0.487 nan 8.190 nan 0.000 0.452 148 Y N 3.098 123.398 120.300 -0.000 0.000 2.536 148 Y HA 0.621 5.180 4.550 0.015 0.000 0.347 148 Y C -0.160 175.723 175.900 -0.028 0.000 1.000 148 Y CA -1.035 57.062 58.100 -0.005 0.000 1.051 148 Y CB 1.958 40.416 38.460 -0.003 0.000 1.259 148 Y HN 0.561 nan 8.280 nan 0.000 0.468 149 L N 2.573 123.852 121.223 0.092 0.000 2.380 149 L HA 0.754 5.103 4.340 0.016 0.000 0.273 149 L C -0.454 176.399 176.870 -0.028 0.000 1.138 149 L CA 0.173 54.972 54.840 -0.067 0.000 0.832 149 L CB 0.179 42.129 42.059 -0.181 0.000 1.124 149 L HN 0.718 nan 8.230 nan 0.000 0.454 150 A N 5.739 128.520 122.820 -0.064 0.000 2.515 150 A HA 0.742 5.071 4.320 0.016 0.000 0.298 150 A C -1.032 176.569 177.584 0.028 0.000 1.059 150 A CA -0.795 51.238 52.037 -0.007 0.000 0.698 150 A CB 1.275 20.249 19.000 -0.042 0.000 1.289 150 A HN 0.727 nan 8.150 nan 0.000 0.404 151 R N 1.369 121.927 120.500 0.098 0.000 2.437 151 R HA 0.369 4.718 4.340 0.016 0.000 0.310 151 R C -0.950 175.477 176.300 0.213 0.000 0.955 151 R CA -0.461 55.709 56.100 0.116 0.000 0.851 151 R CB 1.237 31.560 30.300 0.039 0.000 1.161 151 R HN 0.746 nan 8.270 nan 0.000 0.446 152 E N 4.248 124.582 120.200 0.224 0.000 2.129 152 E HA 0.028 4.387 4.350 0.016 0.000 0.283 152 E C 0.024 176.626 176.600 0.004 0.000 1.080 152 E CA 0.161 56.590 56.400 0.049 0.000 0.867 152 E CB 0.922 30.637 29.700 0.025 0.000 1.056 152 E HN 0.586 nan 8.360 nan 0.000 0.404 153 K N 2.888 123.253 120.400 -0.060 0.000 2.052 153 K HA -0.248 4.081 4.320 0.016 0.000 0.215 153 K C 1.761 178.348 176.600 -0.023 0.000 1.053 153 K CA 1.590 57.854 56.287 -0.038 0.000 0.934 153 K CB 0.059 32.520 32.500 -0.065 0.000 0.717 153 K HN 0.467 nan 8.250 nan 0.000 0.450 154 Q N 0.103 119.883 119.800 -0.033 0.000 2.124 154 Q HA -0.113 4.237 4.340 0.016 0.000 0.202 154 Q C 2.165 178.169 176.000 0.008 0.000 0.977 154 Q CA 2.040 57.831 55.803 -0.020 0.000 0.850 154 Q CB -0.081 28.637 28.738 -0.032 0.000 0.901 154 Q HN 0.470 nan 8.270 nan 0.000 0.429 155 S N -1.367 114.356 115.700 0.038 0.000 2.505 155 S HA 0.192 4.671 4.470 0.016 0.000 0.216 155 S C 0.509 175.168 174.600 0.097 0.000 1.018 155 S CA -0.035 58.207 58.200 0.070 0.000 0.911 155 S CB 0.511 63.764 63.200 0.089 0.000 0.818 155 S HN 0.259 nan 8.310 nan 0.000 0.497 156 K N -0.122 120.328 120.400 0.084 0.000 3.341 156 K HA -0.172 4.158 4.320 0.016 0.000 0.305 156 K C -0.553 176.105 176.600 0.096 0.000 1.270 156 K CA 0.585 56.912 56.287 0.067 0.000 0.897 156 K CB -2.301 30.221 32.500 0.038 0.000 1.264 156 K HN 0.526 nan 8.250 nan 0.000 0.468 157 F N 2.106 122.051 119.950 -0.008 0.000 2.502 157 F HA 0.127 4.662 4.527 0.015 0.000 0.371 157 F C 0.703 176.500 175.800 -0.005 0.000 1.083 157 F CA -0.556 57.434 58.000 -0.016 0.000 1.174 157 F CB 0.396 39.366 39.000 -0.050 0.000 1.096 157 F HN -0.070 nan 8.300 nan 0.000 0.545 158 I N 8.003 128.334 120.570 -0.398 0.000 2.416 158 I HA 0.195 4.375 4.170 0.016 0.000 0.288 158 I C -0.165 175.772 176.117 -0.299 0.000 1.051 158 I CA -0.098 61.026 61.300 -0.294 0.000 1.375 158 I CB 0.471 38.306 38.000 -0.273 0.000 1.407 158 I HN 0.611 nan 8.210 nan 0.000 0.516 159 L N 4.752 125.939 121.223 -0.059 0.000 2.503 159 L HA 0.968 5.318 4.340 0.016 0.000 0.248 159 L C -0.658 176.256 176.870 0.073 0.000 1.126 159 L CA -0.963 53.953 54.840 0.125 0.000 0.929 159 L CB 1.445 43.669 42.059 0.274 0.000 1.544 159 L HN 0.421 nan 8.230 nan 0.000 0.404 160 A N 0.732 123.642 122.820 0.150 0.000 2.330 160 A HA 0.854 5.183 4.320 0.016 0.000 0.327 160 A C -1.019 176.592 177.584 0.046 0.000 1.155 160 A CA -0.424 51.680 52.037 0.111 0.000 0.803 160 A CB 1.018 20.118 19.000 0.167 0.000 1.208 160 A HN 0.711 nan 8.150 nan 0.000 0.477 161 L N 2.127 123.372 121.223 0.037 0.000 2.325 161 L HA 0.410 4.760 4.340 0.016 0.000 0.281 161 L C 0.025 176.932 176.870 0.061 0.000 1.004 161 L CA -0.411 54.435 54.840 0.011 0.000 0.823 161 L CB 1.792 43.839 42.059 -0.020 0.000 1.236 161 L HN 0.764 nan 8.230 nan 0.000 0.415 162 K N 3.452 123.853 120.400 0.001 0.000 2.257 162 K HA 0.336 4.666 4.320 0.016 0.000 0.270 162 K C -0.937 175.597 176.600 -0.110 0.000 1.098 162 K CA -0.439 55.833 56.287 -0.026 0.000 0.943 162 K CB 0.775 33.250 32.500 -0.041 0.000 1.316 162 K HN 0.305 nan 8.250 nan 0.000 0.447 163 V N 6.597 126.447 119.914 -0.106 0.000 2.389 163 V HA 0.225 4.354 4.120 0.016 0.000 0.264 163 V C -0.091 175.787 176.094 -0.360 0.000 1.049 163 V CA -0.505 61.563 62.300 -0.388 0.000 0.932 163 V CB 0.380 31.994 31.823 -0.348 0.000 1.011 163 V HN 0.583 nan 8.190 nan 0.000 0.475 164 L N 5.512 126.480 121.223 -0.424 0.000 2.325 164 L HA 0.569 4.918 4.340 0.016 0.000 0.281 164 L C -0.534 176.176 176.870 -0.268 0.000 1.004 164 L CA -0.443 54.268 54.840 -0.216 0.000 0.823 164 L CB 1.593 43.580 42.059 -0.120 0.000 1.236 164 L HN 0.405 nan 8.230 nan 0.000 0.415 165 F N 2.900 122.821 119.950 -0.050 0.000 2.504 165 F HA 0.158 4.695 4.527 0.017 0.000 0.369 165 F C 1.675 177.465 175.800 -0.015 0.000 1.082 165 F CA -0.144 57.837 58.000 -0.032 0.000 1.216 165 F CB 0.581 39.587 39.000 0.010 0.000 1.108 165 F HN 0.456 nan 8.300 nan 0.000 0.554 166 K N 2.626 123.098 120.400 0.120 0.000 2.103 166 K HA -0.213 4.117 4.320 0.016 0.000 0.207 166 K C 2.159 178.810 176.600 0.085 0.000 1.048 166 K CA 1.382 57.705 56.287 0.060 0.000 0.930 166 K CB -0.380 32.148 32.500 0.047 0.000 0.716 166 K HN 0.776 nan 8.250 nan 0.000 0.444 167 A N 2.027 124.925 122.820 0.130 0.000 1.908 167 A HA -0.209 4.120 4.320 0.016 0.000 0.218 167 A C 2.126 179.776 177.584 0.110 0.000 1.181 167 A CA 1.467 53.565 52.037 0.101 0.000 0.627 167 A CB -0.317 18.733 19.000 0.085 0.000 0.818 167 A HN 0.308 nan 8.150 nan 0.000 0.445 168 Q N -0.162 119.740 119.800 0.169 0.000 2.245 168 Q HA 0.033 4.383 4.340 0.016 0.000 0.201 168 Q C 2.077 178.259 176.000 0.304 0.000 0.955 168 Q CA 0.881 56.833 55.803 0.248 0.000 0.870 168 Q CB -0.556 28.372 28.738 0.317 0.000 0.945 168 Q HN 0.694 nan 8.270 nan 0.000 0.461 169 L N 0.840 122.135 121.223 0.120 0.000 2.027 169 L HA -0.175 4.174 4.340 0.016 0.000 0.206 169 L C 2.355 179.192 176.870 -0.055 0.000 1.074 169 L CA 1.400 56.163 54.840 -0.130 0.000 0.745 169 L CB -0.378 41.567 42.059 -0.189 0.000 0.898 169 L HN 0.200 nan 8.230 nan 0.000 0.433 170 E N 0.322 120.527 120.200 0.008 0.000 2.072 170 E HA -0.184 4.175 4.350 0.016 0.000 0.191 170 E C 1.484 178.116 176.600 0.055 0.000 0.985 170 E CA 0.857 57.273 56.400 0.025 0.000 0.801 170 E CB -0.014 29.703 29.700 0.028 0.000 0.750 170 E HN 0.351 nan 8.360 nan 0.000 0.452 171 K N -0.127 120.321 120.400 0.079 0.000 2.743 171 K HA 0.078 4.407 4.320 0.016 0.000 0.219 171 K C 0.532 177.206 176.600 0.124 0.000 1.003 171 K CA 0.269 56.609 56.287 0.089 0.000 1.156 171 K CB 0.381 32.929 32.500 0.079 0.000 0.932 171 K HN 0.082 nan 8.250 nan 0.000 0.490 172 A N -0.781 122.120 122.820 0.135 0.000 2.599 172 A HA 0.276 4.605 4.320 0.016 0.000 0.162 172 A C 0.801 178.461 177.584 0.128 0.000 1.654 172 A CA 0.165 52.306 52.037 0.173 0.000 1.214 172 A CB 0.313 19.517 19.000 0.341 0.000 1.505 172 A HN 0.233 nan 8.150 nan 0.000 0.481 173 G N 0.055 108.904 108.800 0.082 0.000 2.353 173 G HA2 -0.042 3.927 3.960 0.016 0.000 0.294 173 G HA3 -0.042 3.927 3.960 0.016 0.000 0.294 173 G C 0.443 175.399 174.900 0.093 0.000 1.077 173 G CA 0.488 45.651 45.100 0.104 0.000 1.098 173 G HN 1.363 nan 8.290 nan 0.000 0.511 174 V N -0.734 119.117 119.914 -0.105 0.000 3.432 174 V HA 0.171 4.301 4.120 0.016 0.000 0.298 174 V C 2.223 178.065 176.094 -0.420 0.000 1.464 174 V CA 0.936 63.024 62.300 -0.353 0.000 1.046 174 V CB 0.644 32.165 31.823 -0.503 0.000 0.887 174 V HN 0.607 nan 8.190 nan 0.000 0.441 175 E N 3.102 123.177 120.200 -0.209 0.000 2.147 175 E HA -0.341 4.018 4.350 0.016 0.000 0.199 175 E C 1.926 178.449 176.600 -0.129 0.000 1.005 175 E CA 2.545 58.855 56.400 -0.151 0.000 0.810 175 E CB -0.844 28.823 29.700 -0.054 0.000 0.736 175 E HN 0.874 nan 8.360 nan 0.000 0.460 176 H N 0.380 119.395 119.070 -0.092 0.000 2.403 176 H HA 0.111 4.676 4.556 0.015 0.000 0.298 176 H C 1.825 177.108 175.328 -0.074 0.000 1.059 176 H CA 1.163 57.172 56.048 -0.065 0.000 1.363 176 H CB -0.449 29.294 29.762 -0.032 0.000 1.410 176 H HN 0.220 nan 8.280 nan 0.000 0.528 177 Q N 0.250 119.619 119.800 -0.718 0.000 2.167 177 Q HA -0.047 4.303 4.340 0.016 0.000 0.202 177 Q C 2.459 178.264 176.000 -0.325 0.000 0.970 177 Q CA 1.013 56.541 55.803 -0.458 0.000 0.855 177 Q CB 0.084 28.510 28.738 -0.520 0.000 0.911 177 Q HN 0.281 nan 8.270 nan 0.000 0.438 178 L N 0.770 121.784 121.223 -0.349 0.000 2.093 178 L HA -0.143 4.206 4.340 0.016 0.000 0.208 178 L C 2.088 178.809 176.870 -0.249 0.000 1.085 178 L CA 1.649 56.305 54.840 -0.305 0.000 0.755 178 L CB -0.161 41.706 42.059 -0.319 0.000 0.904 178 L HN -0.004 nan 8.230 nan 0.000 0.435 179 R N -0.844 119.534 120.500 -0.203 0.000 2.092 179 R HA -0.150 4.200 4.340 0.016 0.000 0.231 179 R C 2.421 178.659 176.300 -0.103 0.000 1.119 179 R CA 1.436 57.439 56.100 -0.161 0.000 0.970 179 R CB -0.322 29.927 30.300 -0.085 0.000 0.864 179 R HN 0.323 nan 8.270 nan 0.000 0.440 180 R N 1.180 121.639 120.500 -0.068 0.000 2.092 180 R HA -0.146 4.203 4.340 0.016 0.000 0.231 180 R C 2.128 178.418 176.300 -0.018 0.000 1.119 180 R CA 1.583 57.682 56.100 -0.002 0.000 0.970 180 R CB -0.035 30.281 30.300 0.026 0.000 0.864 180 R HN 0.235 nan 8.270 nan 0.000 0.440 181 E N -0.350 119.800 120.200 -0.084 0.000 2.031 181 E HA -0.170 4.189 4.350 0.016 0.000 0.193 181 E C 1.756 178.297 176.600 -0.099 0.000 0.994 181 E CA 1.687 58.043 56.400 -0.073 0.000 0.800 181 E CB 0.078 29.696 29.700 -0.136 0.000 0.752 181 E HN 0.218 nan 8.360 nan 0.000 0.447 182 V N 2.007 121.823 119.914 -0.162 0.000 2.295 182 V HA -0.249 3.880 4.120 0.016 0.000 0.246 182 V C 2.594 178.594 176.094 -0.157 0.000 1.049 182 V CA 2.211 64.389 62.300 -0.204 0.000 1.024 182 V CB -0.690 30.903 31.823 -0.383 0.000 0.648 182 V HN 0.430 nan 8.190 nan 0.000 0.447 183 E N 0.278 120.426 120.200 -0.087 0.000 2.058 183 E HA -0.239 4.120 4.350 0.016 0.000 0.194 183 E C 2.192 178.832 176.600 0.067 0.000 0.997 183 E CA 2.018 58.427 56.400 0.014 0.000 0.801 183 E CB -0.164 29.593 29.700 0.096 0.000 0.746 183 E HN 0.607 nan 8.360 nan 0.000 0.450 184 I N 0.672 121.274 120.570 0.054 0.000 2.110 184 I HA -0.263 3.916 4.170 0.016 0.000 0.236 184 I C 2.975 179.014 176.117 -0.129 0.000 1.068 184 I CA 1.293 62.620 61.300 0.045 0.000 1.333 184 I CB -0.337 37.688 38.000 0.041 0.000 1.054 184 I HN 0.173 nan 8.210 nan 0.000 0.402 185 Q N 0.378 120.017 119.800 -0.269 0.000 2.181 185 Q HA -0.209 4.140 4.340 0.016 0.000 0.205 185 Q C 2.303 178.146 176.000 -0.262 0.000 0.980 185 Q CA 2.076 57.643 55.803 -0.393 0.000 0.862 185 Q CB 0.014 28.540 28.738 -0.354 0.000 0.905 185 Q HN 0.622 nan 8.270 nan 0.000 0.429 186 S N -1.221 114.330 115.700 -0.248 0.000 2.387 186 S HA -0.161 4.318 4.470 0.016 0.000 0.226 186 S C 1.282 175.745 174.600 -0.228 0.000 1.026 186 S CA 1.298 59.342 58.200 -0.259 0.000 0.972 186 S CB -0.461 62.544 63.200 -0.324 0.000 0.814 186 S HN 0.553 nan 8.310 nan 0.000 0.477 187 H N 0.681 119.756 119.070 0.008 0.000 2.544 187 H HA 0.399 4.964 4.556 0.016 0.000 0.269 187 H C 0.175 175.546 175.328 0.071 0.000 0.970 187 H CA -0.095 55.981 56.048 0.045 0.000 1.219 187 H CB 0.009 29.807 29.762 0.060 0.000 1.421 187 H HN 0.265 nan 8.280 nan 0.000 0.555 188 L N 1.851 123.140 121.223 0.109 0.000 2.319 188 L HA 0.323 4.672 4.340 0.016 0.000 0.280 188 L C -0.093 176.830 176.870 0.089 0.000 1.099 188 L CA 0.040 54.981 54.840 0.169 0.000 0.828 188 L CB 1.004 43.090 42.059 0.045 0.000 1.150 188 L HN 0.163 nan 8.230 nan 0.000 0.442 189 R N 2.729 123.306 120.500 0.128 0.000 2.472 189 R HA 0.413 4.763 4.340 0.016 0.000 0.294 189 R C -1.019 175.140 176.300 -0.236 0.000 1.243 189 R CA -0.479 55.609 56.100 -0.020 0.000 1.023 189 R CB 1.090 31.421 30.300 0.052 0.000 1.157 189 R HN 0.507 nan 8.270 nan 0.000 0.530 190 H N 2.945 121.800 119.070 -0.359 0.000 2.996 190 H HA 0.245 4.810 4.556 0.015 0.000 0.368 190 H C -2.135 173.076 175.328 -0.195 0.000 1.185 190 H CA -2.005 53.794 56.048 -0.414 0.000 1.160 190 H CB 2.819 32.201 29.762 -0.632 0.000 1.820 190 H HN 0.247 nan 8.280 nan 0.000 0.547 191 P HA 0.020 nan 4.420 nan 0.000 0.239 191 P C -0.245 177.074 177.300 0.032 0.000 1.184 191 P CA 0.720 63.730 63.100 -0.150 0.000 0.760 191 P CB 0.297 31.866 31.700 -0.219 0.000 0.884 192 N N -0.839 118.024 118.700 0.272 0.000 2.241 192 N HA 0.257 5.007 4.740 0.016 0.000 0.238 192 N C -0.290 175.291 175.510 0.118 0.000 1.244 192 N CA -0.095 53.071 53.050 0.194 0.000 0.880 192 N CB 0.626 39.239 38.487 0.210 0.000 1.179 192 N HN 0.086 nan 8.380 nan 0.000 0.513 193 I N 0.931 121.567 120.570 0.111 0.000 2.447 193 I HA 0.249 4.428 4.170 0.016 0.000 0.287 193 I C -0.776 175.364 176.117 0.037 0.000 1.023 193 I CA -0.975 60.381 61.300 0.094 0.000 1.083 193 I CB 2.125 40.171 38.000 0.076 0.000 1.245 193 I HN -0.106 nan 8.210 nan 0.000 0.434 194 L N 6.740 127.998 121.223 0.059 0.000 2.562 194 L HA 0.118 4.467 4.340 0.016 0.000 0.271 194 L C 0.707 177.524 176.870 -0.089 0.000 1.167 194 L CA 0.571 55.414 54.840 0.004 0.000 0.917 194 L CB -0.050 42.036 42.059 0.045 0.000 1.187 194 L HN 0.517 nan 8.230 nan 0.000 0.482 195 R N 3.650 124.047 120.500 -0.171 0.000 2.491 195 R HA 0.297 4.647 4.340 0.016 0.000 0.283 195 R C -0.886 175.142 176.300 -0.454 0.000 1.072 195 R CA -0.570 55.330 56.100 -0.334 0.000 1.048 195 R CB 0.508 30.550 30.300 -0.431 0.000 0.983 195 R HN 0.523 nan 8.270 nan 0.000 0.450 196 L N 6.312 127.322 121.223 -0.355 0.000 2.277 196 L HA 0.223 4.572 4.340 0.016 0.000 0.284 196 L C -0.590 176.158 176.870 -0.204 0.000 1.028 196 L CA -0.014 54.683 54.840 -0.239 0.000 0.835 196 L CB 0.790 42.762 42.059 -0.144 0.000 1.215 196 L HN 0.762 nan 8.230 nan 0.000 0.425 197 Y N 3.991 124.320 120.300 0.048 0.000 2.263 197 Y HA 0.318 4.877 4.550 0.015 0.000 0.292 197 Y C 1.581 177.559 175.900 0.129 0.000 1.130 197 Y CA 0.791 58.930 58.100 0.065 0.000 1.179 197 Y CB 0.099 38.576 38.460 0.028 0.000 0.998 197 Y HN 0.681 nan 8.280 nan 0.000 0.532 198 G N -1.873 107.099 108.800 0.286 0.000 2.342 198 G HA2 0.393 4.362 3.960 0.016 0.000 0.297 198 G HA3 0.393 4.362 3.960 0.016 0.000 0.297 198 G C -2.187 172.949 174.900 0.393 0.000 1.313 198 G CA -0.461 44.853 45.100 0.357 0.000 0.830 198 G HN 0.100 nan 8.290 nan 0.000 0.506 199 Y N -1.071 119.411 120.300 0.304 0.000 2.625 199 Y HA 0.868 5.426 4.550 0.014 0.000 0.338 199 Y C -1.116 175.079 175.900 0.491 0.000 1.123 199 Y CA -1.715 56.552 58.100 0.279 0.000 1.046 199 Y CB 1.765 40.305 38.460 0.134 0.000 1.299 199 Y HN 1.477 nan 8.280 nan 0.000 0.464 200 F N -0.619 119.445 119.950 0.189 0.000 2.817 200 F HA 0.778 5.314 4.527 0.015 0.000 0.317 200 F C -1.687 174.343 175.800 0.383 0.000 1.168 200 F CA -0.891 57.169 58.000 0.100 0.000 0.911 200 F CB 1.680 40.735 39.000 0.092 0.000 1.337 200 F HN 0.980 nan 8.300 nan 0.000 0.464 201 H N -0.917 118.375 119.070 0.370 0.000 2.990 201 H HA 0.628 5.192 4.556 0.013 0.000 0.336 201 H C -2.148 173.380 175.328 0.334 0.000 1.306 201 H CA -0.537 55.696 56.048 0.309 0.000 1.118 201 H CB 2.082 31.961 29.762 0.195 0.000 1.856 201 H HN 0.855 nan 8.280 nan 0.000 0.538 202 D N -0.147 120.481 120.400 0.380 0.000 2.846 202 D HA 0.340 4.989 4.640 0.016 0.000 0.273 202 D C 0.674 177.124 176.300 0.250 0.000 1.145 202 D CA -0.271 53.885 54.000 0.259 0.000 1.091 202 D CB 0.721 41.684 40.800 0.272 0.000 1.364 202 D HN 0.576 nan 8.370 nan 0.000 0.613 203 A N -1.138 121.789 122.820 0.179 0.000 2.239 203 A HA 0.164 4.493 4.320 0.016 0.000 0.209 203 A C 1.036 178.705 177.584 0.142 0.000 1.171 203 A CA 1.569 53.695 52.037 0.149 0.000 0.768 203 A CB -0.674 18.393 19.000 0.113 0.000 0.790 203 A HN 0.577 nan 8.150 nan 0.000 0.478 204 T N -2.003 112.642 114.554 0.153 0.000 3.408 204 T HA 0.225 4.584 4.350 0.016 0.000 0.273 204 T C 0.725 175.480 174.700 0.091 0.000 0.983 204 T CA 0.006 62.193 62.100 0.145 0.000 1.087 204 T CB 0.295 69.264 68.868 0.168 0.000 1.170 204 T HN 0.400 nan 8.240 nan 0.000 0.456 205 R N 0.480 120.971 120.500 -0.015 0.000 2.923 205 R HA 0.829 5.178 4.340 0.016 0.000 0.252 205 R C -1.447 174.715 176.300 -0.230 0.000 1.130 205 R CA -0.733 55.192 56.100 -0.292 0.000 1.043 205 R CB 1.679 31.517 30.300 -0.769 0.000 1.205 205 R HN -0.020 nan 8.270 nan 0.000 0.495 206 V N 1.263 120.927 119.914 -0.416 0.000 2.604 206 V HA 0.450 4.579 4.120 0.016 0.000 0.305 206 V C -1.375 174.384 176.094 -0.557 0.000 1.043 206 V CA -0.798 61.355 62.300 -0.245 0.000 0.888 206 V CB 1.425 33.170 31.823 -0.130 0.000 0.995 206 V HN 0.553 nan 8.190 nan 0.000 0.429 207 Y N 3.853 123.929 120.300 -0.374 0.000 2.350 207 Y HA 0.623 5.182 4.550 0.015 0.000 0.338 207 Y C -0.200 175.500 175.900 -0.334 0.000 0.961 207 Y CA -0.811 56.953 58.100 -0.560 0.000 1.100 207 Y CB 1.780 39.436 38.460 -1.340 0.000 1.179 207 Y HN 0.351 nan 8.280 nan 0.000 0.454 208 L N 5.541 126.717 121.223 -0.079 0.000 2.298 208 L HA 0.473 4.822 4.340 0.016 0.000 0.284 208 L C -0.557 176.307 176.870 -0.009 0.000 1.013 208 L CA -0.680 54.155 54.840 -0.009 0.000 0.824 208 L CB 1.250 43.288 42.059 -0.036 0.000 1.221 208 L HN 0.659 nan 8.230 nan 0.000 0.418 209 I N 5.103 125.694 120.570 0.035 0.000 2.278 209 I HA 0.152 4.332 4.170 0.016 0.000 0.300 209 I C 0.091 176.291 176.117 0.138 0.000 1.174 209 I CA 0.215 61.529 61.300 0.024 0.000 1.347 209 I CB -0.035 37.935 38.000 -0.049 0.000 1.473 209 I HN 0.385 nan 8.210 nan 0.000 0.595 210 L N 5.000 126.289 121.223 0.110 0.000 2.358 210 L HA 0.413 4.762 4.340 0.016 0.000 0.268 210 L C 0.671 177.678 176.870 0.229 0.000 1.032 210 L CA -0.741 54.150 54.840 0.085 0.000 0.805 210 L CB 1.038 43.123 42.059 0.043 0.000 1.253 210 L HN 0.535 nan 8.230 nan 0.000 0.452 211 E N 0.596 120.884 120.200 0.146 0.000 2.366 211 E HA 0.061 4.421 4.350 0.016 0.000 0.266 211 E C -1.328 175.417 176.600 0.242 0.000 1.051 211 E CA -0.505 56.090 56.400 0.326 0.000 0.884 211 E CB 0.825 30.653 29.700 0.213 0.000 1.006 211 E HN 0.434 nan 8.360 nan 0.000 0.417 212 Y N 2.590 122.960 120.300 0.118 0.000 2.350 212 Y HA 0.437 4.997 4.550 0.016 0.000 0.340 212 Y C -0.761 175.154 175.900 0.025 0.000 1.006 212 Y CA -0.904 57.223 58.100 0.044 0.000 1.166 212 Y CB 0.940 39.403 38.460 0.006 0.000 1.168 212 Y HN 0.640 nan 8.280 nan 0.000 0.502 213 A N 9.118 131.669 122.820 -0.450 0.000 2.316 213 A HA 0.409 4.738 4.320 0.016 0.000 0.311 213 A C -2.040 175.037 177.584 -0.845 0.000 1.339 213 A CA -1.557 50.203 52.037 -0.461 0.000 0.960 213 A CB 0.065 18.938 19.000 -0.212 0.000 1.152 213 A HN 0.761 nan 8.150 nan 0.000 0.547 214 P HA -0.114 nan 4.420 nan 0.000 0.218 214 P C 0.854 177.996 177.300 -0.263 0.000 1.149 214 P CA 0.966 63.683 63.100 -0.638 0.000 0.817 214 P CB 0.136 31.671 31.700 -0.275 0.000 0.785 215 L N -2.316 118.791 121.223 -0.193 0.000 2.611 215 L HA 0.301 4.650 4.340 0.016 0.000 0.229 215 L C 1.288 178.118 176.870 -0.066 0.000 1.137 215 L CA 0.093 54.877 54.840 -0.093 0.000 0.901 215 L CB -1.033 40.986 42.059 -0.066 0.000 1.098 215 L HN 0.106 nan 8.230 nan 0.000 0.456 216 G N 0.868 109.613 108.800 -0.092 0.000 2.642 216 G HA2 -0.277 3.693 3.960 0.016 0.000 0.231 216 G HA3 -0.277 3.693 3.960 0.016 0.000 0.231 216 G C 0.069 174.951 174.900 -0.029 0.000 1.338 216 G CA -0.210 44.867 45.100 -0.037 0.000 0.883 216 G HN 0.294 nan 8.290 nan 0.000 0.570 217 T N -2.260 112.304 114.554 0.016 0.000 2.882 217 T HA 0.563 4.923 4.350 0.016 0.000 0.287 217 T C 1.521 176.254 174.700 0.054 0.000 1.014 217 T CA 0.289 62.411 62.100 0.037 0.000 1.049 217 T CB 1.680 70.599 68.868 0.085 0.000 1.001 217 T HN 1.315 nan 8.240 nan 0.000 0.525 218 V N 1.256 121.196 119.914 0.043 0.000 2.719 218 V HA -0.031 4.098 4.120 0.016 0.000 0.252 218 V C 1.995 178.196 176.094 0.178 0.000 1.065 218 V CA 1.138 63.469 62.300 0.052 0.000 1.086 218 V CB -1.474 30.317 31.823 -0.054 0.000 0.700 218 V HN 0.924 nan 8.190 nan 0.000 0.467 219 Y N 1.880 122.221 120.300 0.069 0.000 2.097 219 Y HA -0.311 4.249 4.550 0.017 0.000 0.282 219 Y C 2.783 178.724 175.900 0.069 0.000 1.152 219 Y CA 2.496 60.639 58.100 0.072 0.000 1.136 219 Y CB -0.118 38.369 38.460 0.045 0.000 0.975 219 Y HN 0.162 nan 8.280 nan 0.000 0.498 220 R N 0.536 121.179 120.500 0.239 0.000 2.066 220 R HA -0.177 4.172 4.340 0.016 0.000 0.232 220 R C 2.232 178.579 176.300 0.080 0.000 1.131 220 R CA 1.792 57.976 56.100 0.141 0.000 0.955 220 R CB -0.558 29.833 30.300 0.150 0.000 0.851 220 R HN 0.398 nan 8.270 nan 0.000 0.432 221 E N -0.004 120.268 120.200 0.119 0.000 2.130 221 E HA -0.222 4.138 4.350 0.016 0.000 0.196 221 E C 1.645 178.421 176.600 0.293 0.000 0.998 221 E CA 1.553 58.058 56.400 0.175 0.000 0.806 221 E CB -0.282 29.514 29.700 0.160 0.000 0.738 221 E HN 0.361 nan 8.360 nan 0.000 0.459 222 L N 0.398 121.729 121.223 0.180 0.000 2.095 222 L HA -0.042 4.307 4.340 0.016 0.000 0.204 222 L C 2.184 178.977 176.870 -0.129 0.000 1.080 222 L CA 1.671 56.448 54.840 -0.106 0.000 0.759 222 L CB -0.523 41.373 42.059 -0.273 0.000 0.914 222 L HN 0.175 nan 8.230 nan 0.000 0.439 223 Q N -0.550 119.159 119.800 -0.153 0.000 2.084 223 Q HA -0.245 4.104 4.340 0.016 0.000 0.202 223 Q C 2.186 178.157 176.000 -0.050 0.000 0.978 223 Q CA 1.759 57.477 55.803 -0.141 0.000 0.844 223 Q CB -0.062 28.580 28.738 -0.161 0.000 0.898 223 Q HN 0.523 nan 8.270 nan 0.000 0.426 224 K N 0.399 120.798 120.400 -0.001 0.000 1.985 224 K HA -0.105 4.224 4.320 0.016 0.000 0.210 224 K C 1.956 178.572 176.600 0.026 0.000 1.047 224 K CA 1.064 57.365 56.287 0.023 0.000 0.932 224 K CB -0.082 32.445 32.500 0.045 0.000 0.716 224 K HN 0.166 nan 8.250 nan 0.000 0.439 225 L N 0.566 121.827 121.223 0.063 0.000 2.599 225 L HA 0.017 4.366 4.340 0.016 0.000 0.230 225 L C 1.090 177.966 176.870 0.011 0.000 1.141 225 L CA 0.008 54.892 54.840 0.074 0.000 0.877 225 L CB -0.004 42.179 42.059 0.206 0.000 1.009 225 L HN 0.196 nan 8.230 nan 0.000 0.447 226 S N -0.298 115.376 115.700 -0.044 0.000 1.637 226 S HA -0.292 4.187 4.470 0.016 0.000 0.232 226 S C 0.472 174.987 174.600 -0.142 0.000 0.808 226 S CA 2.346 60.494 58.200 -0.086 0.000 1.437 226 S CB -0.646 62.512 63.200 -0.069 0.000 1.838 226 S HN 0.713 nan 8.310 nan 0.000 0.525 227 K N 0.051 120.374 120.400 -0.128 0.000 2.509 227 K HA 0.738 5.067 4.320 0.016 0.000 0.266 227 K C -1.316 175.285 176.600 0.001 0.000 0.987 227 K CA -0.977 55.215 56.287 -0.158 0.000 0.868 227 K CB 1.100 33.532 32.500 -0.114 0.000 1.421 227 K HN 0.104 nan 8.250 nan 0.000 0.444 228 F N 1.106 121.078 119.950 0.036 0.000 2.483 228 F HA 0.262 4.798 4.527 0.015 0.000 0.329 228 F C 0.354 176.169 175.800 0.026 0.000 1.064 228 F CA -1.225 56.777 58.000 0.004 0.000 0.986 228 F CB 0.863 39.851 39.000 -0.020 0.000 1.218 228 F HN 0.730 nan 8.300 nan 0.000 0.484 229 D N -0.607 119.903 120.400 0.184 0.000 2.377 229 D HA 0.099 4.749 4.640 0.016 0.000 0.245 229 D C 0.535 176.914 176.300 0.131 0.000 1.196 229 D CA -0.299 53.763 54.000 0.104 0.000 0.962 229 D CB 0.410 41.218 40.800 0.014 0.000 1.127 229 D HN 0.631 nan 8.370 nan 0.000 0.471 230 E N -1.157 119.116 120.200 0.121 0.000 2.204 230 E HA -0.220 4.139 4.350 0.016 0.000 0.195 230 E C 1.597 178.103 176.600 -0.157 0.000 0.990 230 E CA 0.627 57.091 56.400 0.107 0.000 0.821 230 E CB 0.004 29.765 29.700 0.101 0.000 0.750 230 E HN 0.477 nan 8.360 nan 0.000 0.477 231 Q N 1.578 121.287 119.800 -0.152 0.000 1.990 231 Q HA -0.164 4.185 4.340 0.016 0.000 0.200 231 Q C 2.192 178.048 176.000 -0.240 0.000 0.980 231 Q CA 1.328 57.004 55.803 -0.213 0.000 0.832 231 Q CB -0.133 28.499 28.738 -0.177 0.000 0.897 231 Q HN 0.160 nan 8.270 nan 0.000 0.427 232 R N -0.515 119.824 120.500 -0.269 0.000 2.091 232 R HA -0.111 4.238 4.340 0.016 0.000 0.238 232 R C 2.238 178.293 176.300 -0.409 0.000 1.136 232 R CA 1.928 57.720 56.100 -0.513 0.000 0.959 232 R CB -0.188 29.739 30.300 -0.622 0.000 0.856 232 R HN 0.302 nan 8.270 nan 0.000 0.437 233 T N 0.476 115.034 114.554 0.007 0.000 2.708 233 T HA -0.145 4.214 4.350 0.016 0.000 0.266 233 T C 1.796 176.685 174.700 0.316 0.000 1.037 233 T CA 1.500 63.822 62.100 0.370 0.000 1.146 233 T CB -0.300 68.919 68.868 0.585 0.000 0.865 233 T HN 0.443 nan 8.240 nan 0.000 0.435 234 A N 1.437 124.301 122.820 0.074 0.000 1.930 234 A HA -0.105 4.224 4.320 0.016 0.000 0.217 234 A C 2.545 180.130 177.584 0.001 0.000 1.175 234 A CA 2.014 54.038 52.037 -0.023 0.000 0.627 234 A CB -1.154 17.611 19.000 -0.393 0.000 0.815 234 A HN 0.539 nan 8.150 nan 0.000 0.443 235 T N -1.148 113.349 114.554 -0.095 0.000 2.777 235 T HA -0.141 4.219 4.350 0.016 0.000 0.266 235 T C 1.762 176.497 174.700 0.057 0.000 1.040 235 T CA 1.540 63.586 62.100 -0.091 0.000 1.141 235 T CB -0.461 68.270 68.868 -0.227 0.000 0.868 235 T HN 0.465 nan 8.240 nan 0.000 0.444 236 Y N 1.169 121.494 120.300 0.041 0.000 2.224 236 Y HA 0.026 4.586 4.550 0.016 0.000 0.289 236 Y C 2.442 178.456 175.900 0.189 0.000 1.146 236 Y CA -0.585 57.579 58.100 0.107 0.000 1.182 236 Y CB -0.773 37.760 38.460 0.121 0.000 0.983 236 Y HN 0.148 nan 8.280 nan 0.000 0.524 237 I N -0.172 120.622 120.570 0.373 0.000 2.179 237 I HA -0.265 3.914 4.170 0.016 0.000 0.242 237 I C 2.492 178.713 176.117 0.173 0.000 1.088 237 I CA 2.175 63.635 61.300 0.267 0.000 1.357 237 I CB -1.704 36.460 38.000 0.274 0.000 1.051 237 I HN 0.313 nan 8.210 nan 0.000 0.409 238 T N -1.440 113.201 114.554 0.144 0.000 2.708 238 T HA -0.174 4.185 4.350 0.016 0.000 0.266 238 T C 1.729 176.491 174.700 0.102 0.000 1.037 238 T CA 1.251 63.413 62.100 0.103 0.000 1.146 238 T CB -0.525 68.387 68.868 0.073 0.000 0.865 238 T HN 0.355 nan 8.240 nan 0.000 0.435 239 E N 0.692 120.965 120.200 0.123 0.000 2.058 239 E HA -0.080 4.279 4.350 0.016 0.000 0.194 239 E C 2.119 178.776 176.600 0.094 0.000 0.997 239 E CA 1.243 57.716 56.400 0.122 0.000 0.801 239 E CB -0.300 29.489 29.700 0.150 0.000 0.746 239 E HN 0.325 nan 8.360 nan 0.000 0.450 240 L N 0.862 122.142 121.223 0.096 0.000 2.017 240 L HA -0.111 4.238 4.340 0.016 0.000 0.208 240 L C 2.189 179.058 176.870 -0.002 0.000 1.073 240 L CA 2.050 56.914 54.840 0.040 0.000 0.745 240 L CB -0.711 41.391 42.059 0.073 0.000 0.894 240 L HN 0.044 nan 8.230 nan 0.000 0.432 241 A N -0.385 122.452 122.820 0.029 0.000 1.883 241 A HA -0.236 4.093 4.320 0.016 0.000 0.217 241 A C 2.108 179.684 177.584 -0.014 0.000 1.186 241 A CA 1.921 53.963 52.037 0.008 0.000 0.624 241 A CB -0.839 18.191 19.000 0.050 0.000 0.822 241 A HN 0.609 nan 8.150 nan 0.000 0.444 242 N N 0.373 119.088 118.700 0.024 0.000 2.104 242 N HA -0.119 4.630 4.740 0.016 0.000 0.190 242 N C 1.819 177.274 175.510 -0.091 0.000 1.024 242 N CA 1.627 54.706 53.050 0.049 0.000 0.853 242 N CB -0.535 38.035 38.487 0.140 0.000 1.008 242 N HN 0.489 nan 8.380 nan 0.000 0.424 243 A N 0.615 123.305 122.820 -0.217 0.000 2.014 243 A HA 0.055 4.384 4.320 0.016 0.000 0.218 243 A C 2.330 179.778 177.584 -0.227 0.000 1.163 243 A CA 0.605 52.356 52.037 -0.476 0.000 0.652 243 A CB -0.397 18.437 19.000 -0.278 0.000 0.808 243 A HN 0.187 nan 8.150 nan 0.000 0.449 244 L N -1.165 119.941 121.223 -0.195 0.000 2.179 244 L HA -0.059 4.291 4.340 0.016 0.000 0.208 244 L C 2.791 179.404 176.870 -0.428 0.000 1.096 244 L CA 1.168 55.800 54.840 -0.345 0.000 0.779 244 L CB -0.295 41.542 42.059 -0.371 0.000 0.922 244 L HN 0.450 nan 8.230 nan 0.000 0.443 245 S N -0.754 114.835 115.700 -0.185 0.000 2.399 245 S HA -0.242 4.238 4.470 0.016 0.000 0.231 245 S C 1.995 176.614 174.600 0.032 0.000 1.022 245 S CA 1.138 59.307 58.200 -0.051 0.000 0.983 245 S CB -0.213 63.004 63.200 0.027 0.000 0.803 245 S HN 0.496 nan 8.310 nan 0.000 0.480 246 Y N 0.807 121.050 120.300 -0.095 0.000 2.220 246 Y HA -0.067 4.492 4.550 0.015 0.000 0.291 246 Y C 2.592 178.497 175.900 0.007 0.000 1.129 246 Y CA 1.453 59.537 58.100 -0.027 0.000 1.161 246 Y CB -0.824 37.587 38.460 -0.080 0.000 0.997 246 Y HN 0.353 nan 8.280 nan 0.000 0.522 247 C N 0.353 119.706 119.300 0.089 0.000 2.413 247 C HA -0.212 4.257 4.460 0.016 0.000 0.276 247 C C 2.509 177.596 174.990 0.162 0.000 1.236 247 C CA 1.817 60.907 59.018 0.119 0.000 1.735 247 C CB -1.502 26.347 27.740 0.183 0.000 2.031 247 C HN 0.655 nan 8.230 nan 0.000 0.474 248 H N 0.137 119.221 119.070 0.024 0.000 2.495 248 H HA -0.074 4.491 4.556 0.015 0.000 0.287 248 H C 2.370 177.697 175.328 -0.002 0.000 1.033 248 H CA 1.143 57.204 56.048 0.021 0.000 1.307 248 H CB 0.013 29.799 29.762 0.040 0.000 1.401 248 H HN 0.601 nan 8.280 nan 0.000 0.555 249 S N 0.854 116.595 115.700 0.069 0.000 2.461 249 S HA -0.028 4.451 4.470 0.016 0.000 0.228 249 S C 1.559 176.136 174.600 -0.037 0.000 1.005 249 S CA 0.492 58.694 58.200 0.004 0.000 0.942 249 S CB 0.113 63.293 63.200 -0.033 0.000 0.776 249 S HN 0.298 nan 8.310 nan 0.000 0.514 250 K N 0.715 121.074 120.400 -0.069 0.000 2.372 250 K HA 0.272 4.601 4.320 0.016 0.000 0.200 250 K C 0.074 176.719 176.600 0.076 0.000 1.022 250 K CA -0.247 56.017 56.287 -0.038 0.000 1.125 250 K CB 0.126 32.552 32.500 -0.125 0.000 0.855 250 K HN 0.316 nan 8.250 nan 0.000 0.524 251 R N 1.194 121.740 120.500 0.077 0.000 3.264 251 R HA -0.154 4.195 4.340 0.016 0.000 0.251 251 R C -1.416 174.923 176.300 0.065 0.000 0.971 251 R CA 0.187 56.342 56.100 0.092 0.000 0.658 251 R CB -1.732 28.628 30.300 0.101 0.000 1.095 251 R HN -0.055 nan 8.270 nan 0.000 0.443 252 V N 3.451 123.382 119.914 0.029 0.000 2.487 252 V HA 0.499 4.629 4.120 0.016 0.000 0.298 252 V C 0.529 176.700 176.094 0.128 0.000 1.028 252 V CA -0.523 61.737 62.300 -0.066 0.000 0.860 252 V CB 1.700 33.464 31.823 -0.098 0.000 0.991 252 V HN 0.356 nan 8.190 nan 0.000 0.427 253 I N 0.440 121.059 120.570 0.081 0.000 2.378 253 I HA 0.516 4.696 4.170 0.016 0.000 0.291 253 I C 1.002 177.204 176.117 0.142 0.000 0.992 253 I CA -0.453 60.929 61.300 0.136 0.000 1.154 253 I CB 1.447 39.475 38.000 0.048 0.000 1.315 253 I HN 0.663 nan 8.210 nan 0.000 0.448 254 H N 6.791 125.895 119.070 0.056 0.000 2.363 254 H HA 0.003 4.568 4.556 0.016 0.000 0.301 254 H C 1.022 176.335 175.328 -0.025 0.000 1.074 254 H CA 1.998 57.987 56.048 -0.099 0.000 1.354 254 H CB 0.419 30.010 29.762 -0.286 0.000 1.397 254 H HN 0.853 nan 8.280 nan 0.000 0.516 255 R N -1.017 119.532 120.500 0.082 0.000 3.702 255 R HA -0.212 4.137 4.340 0.016 0.000 0.318 255 R C 0.153 176.483 176.300 0.050 0.000 0.704 255 R CA 1.784 57.902 56.100 0.029 0.000 1.693 255 R CB -1.532 28.748 30.300 -0.033 0.000 1.795 255 R HN 0.281 nan 8.270 nan 0.000 0.489 256 D N 1.160 121.618 120.400 0.096 0.000 3.139 256 D HA 0.211 4.861 4.640 0.016 0.000 0.268 256 D C -0.391 176.033 176.300 0.206 0.000 1.322 256 D CA -0.150 53.937 54.000 0.145 0.000 0.940 256 D CB 0.128 41.087 40.800 0.265 0.000 1.050 256 D HN 0.127 nan 8.370 nan 0.000 0.503 257 I N 2.988 123.639 120.570 0.135 0.000 2.329 257 I HA 0.114 4.293 4.170 0.016 0.000 0.295 257 I C 0.522 176.506 176.117 -0.222 0.000 1.109 257 I CA 0.068 61.354 61.300 -0.024 0.000 1.297 257 I CB -0.430 37.562 38.000 -0.014 0.000 1.433 257 I HN 0.197 nan 8.210 nan 0.000 0.509 258 K N 6.555 126.746 120.400 -0.349 0.000 2.508 258 K HA 0.588 4.917 4.320 0.016 0.000 0.260 258 K C -2.730 173.705 176.600 -0.275 0.000 0.949 258 K CA -1.623 54.244 56.287 -0.699 0.000 0.834 258 K CB 1.833 33.690 32.500 -1.072 0.000 1.365 258 K HN -0.158 nan 8.250 nan 0.000 0.437 259 P HA -0.154 nan 4.420 nan 0.000 0.221 259 P C 0.224 177.595 177.300 0.118 0.000 1.145 259 P CA 1.133 64.307 63.100 0.122 0.000 0.795 259 P CB 0.170 32.036 31.700 0.278 0.000 0.775 260 E N -0.979 119.247 120.200 0.044 0.000 2.274 260 E HA -0.084 4.275 4.350 0.016 0.000 0.194 260 E C 1.119 177.698 176.600 -0.035 0.000 0.996 260 E CA 0.749 57.127 56.400 -0.036 0.000 0.840 260 E CB -0.391 29.238 29.700 -0.117 0.000 0.772 260 E HN 0.264 nan 8.360 nan 0.000 0.491 261 N N -0.473 118.204 118.700 -0.040 0.000 2.205 261 N HA 0.127 4.876 4.740 0.016 0.000 0.201 261 N C -0.567 174.903 175.510 -0.067 0.000 1.128 261 N CA 0.141 53.171 53.050 -0.034 0.000 0.867 261 N CB 0.695 39.186 38.487 0.006 0.000 0.996 261 N HN 0.068 nan 8.380 nan 0.000 0.503 262 L N 1.018 122.208 121.223 -0.055 0.000 2.295 262 L HA 0.514 4.863 4.340 0.016 0.000 0.285 262 L C -0.127 176.708 176.870 -0.058 0.000 1.035 262 L CA -0.482 54.318 54.840 -0.066 0.000 0.806 262 L CB 1.464 43.492 42.059 -0.051 0.000 1.214 262 L HN -0.222 nan 8.230 nan 0.000 0.426 263 L N 3.394 124.573 121.223 -0.072 0.000 2.235 263 L HA 0.668 5.017 4.340 0.016 0.000 0.260 263 L C -0.871 175.939 176.870 -0.101 0.000 1.025 263 L CA -0.733 54.063 54.840 -0.073 0.000 0.836 263 L CB 2.188 44.214 42.059 -0.054 0.000 1.395 263 L HN 0.411 nan 8.230 nan 0.000 0.443 264 L N 0.127 121.290 121.223 -0.099 0.000 2.409 264 L HA 0.628 4.977 4.340 0.016 0.000 0.272 264 L C 0.219 177.027 176.870 -0.104 0.000 0.980 264 L CA -0.503 54.282 54.840 -0.092 0.000 0.826 264 L CB 1.725 43.737 42.059 -0.078 0.000 1.268 264 L HN 0.617 nan 8.230 nan 0.000 0.407 265 G N 0.224 108.978 108.800 -0.077 0.000 2.563 265 G HA2 0.286 4.255 3.960 0.016 0.000 0.283 265 G HA3 0.286 4.255 3.960 0.016 0.000 0.283 265 G C 1.009 175.863 174.900 -0.076 0.000 1.309 265 G CA 0.232 45.281 45.100 -0.085 0.000 1.022 265 G HN 0.720 nan 8.290 nan 0.000 0.501 266 S N -0.825 114.835 115.700 -0.067 0.000 2.383 266 S HA -0.111 4.368 4.470 0.016 0.000 0.229 266 S C 2.300 176.879 174.600 -0.036 0.000 1.030 266 S CA 1.680 59.850 58.200 -0.049 0.000 1.002 266 S CB -0.426 62.754 63.200 -0.034 0.000 0.829 266 S HN 1.050 nan 8.310 nan 0.000 0.467 267 A N 0.729 123.531 122.820 -0.030 0.000 2.206 267 A HA 0.522 4.851 4.320 0.016 0.000 0.211 267 A C 1.821 179.391 177.584 -0.025 0.000 1.158 267 A CA 0.729 52.751 52.037 -0.025 0.000 0.761 267 A CB -1.190 17.798 19.000 -0.020 0.000 0.801 267 A HN 1.639 nan 8.150 nan 0.000 0.473 268 G N 0.036 108.823 108.800 -0.021 0.000 2.141 268 G HA2 -0.251 3.718 3.960 0.016 0.000 0.242 268 G HA3 -0.251 3.718 3.960 0.016 0.000 0.242 268 G C -0.026 174.905 174.900 0.051 0.000 0.982 268 G CA 0.240 45.340 45.100 -0.002 0.000 0.662 268 G HN 0.951 nan 8.290 nan 0.000 0.527 269 E N 0.781 120.998 120.200 0.029 0.000 2.373 269 E HA 0.422 4.781 4.350 0.016 0.000 0.267 269 E C 0.447 177.067 176.600 0.034 0.000 1.032 269 E CA -0.736 55.696 56.400 0.053 0.000 0.889 269 E CB 1.642 31.357 29.700 0.025 0.000 0.984 269 E HN 0.499 nan 8.360 nan 0.000 0.425 270 L N 2.323 123.577 121.223 0.050 0.000 2.461 270 L HA 0.149 4.498 4.340 0.016 0.000 0.272 270 L C -0.190 176.671 176.870 -0.015 0.000 1.197 270 L CA 0.260 55.075 54.840 -0.042 0.000 0.836 270 L CB 0.394 42.436 42.059 -0.028 0.000 1.105 270 L HN 0.439 nan 8.230 nan 0.000 0.477 271 K N 6.521 126.897 120.400 -0.040 0.000 2.601 271 K HA 0.401 4.730 4.320 0.016 0.000 0.249 271 K C -1.170 175.418 176.600 -0.019 0.000 0.966 271 K CA -0.400 55.881 56.287 -0.010 0.000 0.827 271 K CB 1.774 34.265 32.500 -0.015 0.000 1.178 271 K HN 0.518 nan 8.250 nan 0.000 0.437 272 I N 2.276 122.847 120.570 0.001 0.000 2.441 272 I HA 0.308 4.487 4.170 0.016 0.000 0.287 272 I C 0.567 176.748 176.117 0.106 0.000 1.049 272 I CA -0.143 61.122 61.300 -0.058 0.000 1.381 272 I CB 1.129 39.022 38.000 -0.178 0.000 1.409 272 I HN 0.589 nan 8.210 nan 0.000 0.523 273 A N 4.085 126.927 122.820 0.036 0.000 2.475 273 A HA 0.571 4.900 4.320 0.016 0.000 0.281 273 A C -0.738 176.973 177.584 0.212 0.000 1.263 273 A CA -0.583 51.563 52.037 0.181 0.000 0.776 273 A CB 0.851 19.903 19.000 0.086 0.000 1.347 273 A HN 0.799 nan 8.150 nan 0.000 0.443 274 D N -0.891 119.640 120.400 0.218 0.000 2.927 274 D HA -0.153 4.496 4.640 0.016 0.000 0.236 274 D C -0.653 175.700 176.300 0.088 0.000 1.163 274 D CA 0.825 54.895 54.000 0.117 0.000 0.801 274 D CB -1.160 39.660 40.800 0.033 0.000 0.975 274 D HN 0.413 nan 8.370 nan 0.000 0.413 275 F N 0.476 120.423 119.950 -0.004 0.000 2.811 275 F HA 0.221 4.757 4.527 0.015 0.000 0.292 275 F C 2.206 177.853 175.800 -0.255 0.000 1.240 275 F CA 0.274 58.206 58.000 -0.115 0.000 1.422 275 F CB 0.078 39.081 39.000 0.004 0.000 1.045 275 F HN 0.289 nan 8.300 nan 0.000 0.512 276 G N -0.337 108.287 108.800 -0.293 0.000 2.421 276 G HA2 -0.261 3.708 3.960 0.016 0.000 0.216 276 G HA3 -0.261 3.708 3.960 0.016 0.000 0.216 276 G C 0.954 175.538 174.900 -0.527 0.000 1.171 276 G CA 0.255 45.034 45.100 -0.535 0.000 0.775 276 G HN 0.580 nan 8.290 nan 0.000 0.543 277 W N 1.998 123.192 121.300 -0.178 0.000 3.388 277 W HA 0.406 5.075 4.660 0.015 0.000 0.324 277 W C 1.052 177.472 176.519 -0.164 0.000 1.250 277 W CA -0.277 56.976 57.345 -0.153 0.000 1.809 277 W CB -0.108 29.264 29.460 -0.146 0.000 1.083 277 W HN 0.119 nan 8.180 nan 0.000 0.685 278 S N 0.817 116.490 115.700 -0.045 0.000 2.548 278 S HA 0.560 5.040 4.470 0.016 0.000 0.277 278 S C -0.272 174.366 174.600 0.063 0.000 1.315 278 S CA -0.518 57.681 58.200 -0.001 0.000 1.050 278 S CB 1.424 64.693 63.200 0.115 0.000 0.918 278 S HN -0.045 nan 8.310 nan 0.000 0.497 279 V N 2.563 122.515 119.914 0.062 0.000 3.078 279 V HA 0.466 4.595 4.120 0.016 0.000 0.311 279 V C -0.673 175.431 176.094 0.016 0.000 1.138 279 V CA -1.058 61.289 62.300 0.079 0.000 1.007 279 V CB 1.706 33.601 31.823 0.121 0.000 1.045 279 V HN 1.011 nan 8.190 nan 0.000 0.432 280 H N 1.042 120.159 119.070 0.079 0.000 2.483 280 H HA 0.756 5.322 4.556 0.015 0.000 0.338 280 H C 0.506 175.855 175.328 0.035 0.000 1.152 280 H CA 1.142 57.226 56.048 0.059 0.000 1.264 280 H CB 1.496 31.288 29.762 0.048 0.000 1.510 280 H HN 1.345 nan 8.280 nan 0.000 0.530 281 A N 2.200 125.115 122.820 0.158 0.000 6.890 281 A HA -0.155 4.174 4.320 0.016 0.000 0.242 281 A C -2.374 175.223 177.584 0.022 0.000 2.184 281 A CA -0.287 51.793 52.037 0.071 0.000 0.705 281 A CB -1.882 17.153 19.000 0.059 0.000 0.983 281 A HN 0.604 nan 8.150 nan 0.000 0.384 282 P HA 0.355 nan 4.420 nan 0.000 0.274 282 P C -0.125 177.123 177.300 -0.087 0.000 1.291 282 P CA 0.728 63.797 63.100 -0.050 0.000 0.815 282 P CB 0.304 31.973 31.700 -0.052 0.000 0.897 283 S N 1.553 117.178 115.700 -0.126 0.000 2.718 283 S HA 0.497 4.976 4.470 0.016 0.000 0.300 283 S C 0.961 175.292 174.600 -0.448 0.000 1.117 283 S CA -0.336 57.764 58.200 -0.166 0.000 1.002 283 S CB 1.373 64.557 63.200 -0.026 0.000 1.092 283 S HN 0.323 nan 8.310 nan 0.000 0.542 284 S N -0.615 114.923 115.700 -0.270 0.000 2.559 284 S HA 0.136 4.615 4.470 0.016 0.000 0.226 284 S C 0.592 175.182 174.600 -0.018 0.000 1.000 284 S CA -0.800 57.250 58.200 -0.250 0.000 0.948 284 S CB -0.380 62.744 63.200 -0.127 0.000 0.870 284 S HN 0.818 nan 8.310 nan 0.000 0.497 285 R N 2.194 122.730 120.500 0.061 0.000 3.152 285 R HA 0.194 4.543 4.340 0.016 0.000 0.209 285 R C -0.081 176.344 176.300 0.209 0.000 1.649 285 R CA -0.276 55.907 56.100 0.138 0.000 1.185 285 R CB -0.571 29.811 30.300 0.138 0.000 1.258 285 R HN 0.242 nan 8.270 nan 0.000 0.656 286 R N 2.300 122.905 120.500 0.174 0.000 2.498 286 R HA 0.013 4.362 4.340 0.016 0.000 0.334 286 R C 0.409 176.737 176.300 0.047 0.000 1.106 286 R CA 0.339 56.498 56.100 0.098 0.000 0.995 286 R CB 0.380 30.724 30.300 0.074 0.000 0.989 286 R HN 0.751 nan 8.270 nan 0.000 0.455 287 A N 3.945 126.773 122.820 0.013 0.000 1.909 287 A HA 0.078 4.407 4.320 0.016 0.000 0.209 287 A C 1.987 179.324 177.584 -0.411 0.000 1.247 287 A CA 0.725 52.793 52.037 0.052 0.000 0.660 287 A CB -0.321 18.917 19.000 0.398 0.000 0.910 287 A HN 0.744 nan 8.150 nan 0.000 0.465 288 A N -0.309 121.994 122.820 -0.863 0.000 1.917 288 A HA 0.023 4.353 4.320 0.016 0.000 0.219 288 A C 1.690 178.946 177.584 -0.547 0.000 1.182 288 A CA 1.683 52.983 52.037 -1.228 0.000 0.633 288 A CB -0.709 17.731 19.000 -0.932 0.000 0.819 288 A HN 0.835 nan 8.150 nan 0.000 0.448 289 L N -2.900 118.153 121.223 -0.284 0.000 3.676 289 L HA -0.446 3.903 4.340 0.016 0.000 0.053 289 L C 1.777 178.655 176.870 0.014 0.000 4.206 289 L CA 1.948 56.733 54.840 -0.091 0.000 0.845 289 L CB -2.059 39.972 42.059 -0.047 0.000 3.418 289 L HN 0.531 nan 8.230 nan 0.000 0.773 290 C N -1.122 118.190 119.300 0.019 0.000 2.062 290 C HA 0.664 5.133 4.460 0.016 0.000 0.333 290 C C 1.373 176.429 174.990 0.110 0.000 2.881 290 C CA -0.000 59.097 59.018 0.132 0.000 1.825 290 C CB -0.106 27.643 27.740 0.014 0.000 2.184 290 C HN 1.061 nan 8.230 nan 0.000 0.359 291 G N 0.023 108.901 108.800 0.129 0.000 2.645 291 G HA2 -0.169 3.800 3.960 0.016 0.000 0.246 291 G HA3 -0.169 3.800 3.960 0.016 0.000 0.246 291 G C -0.151 174.821 174.900 0.121 0.000 1.322 291 G CA 0.017 45.177 45.100 0.101 0.000 0.898 291 G HN 0.950 nan 8.290 nan 0.000 0.573 292 T N 0.782 115.390 114.554 0.090 0.000 2.870 292 T HA 0.450 4.809 4.350 0.016 0.000 0.300 292 T C 1.721 176.430 174.700 0.015 0.000 0.989 292 T CA 0.566 62.709 62.100 0.071 0.000 1.139 292 T CB 0.099 69.038 68.868 0.118 0.000 0.920 292 T HN 1.300 nan 8.240 nan 0.000 0.537 293 L N 2.037 123.205 121.223 -0.091 0.000 2.640 293 L HA 0.430 4.780 4.340 0.016 0.000 0.230 293 L C 1.727 178.519 176.870 -0.130 0.000 1.123 293 L CA -0.083 54.664 54.840 -0.155 0.000 0.900 293 L CB -0.137 41.733 42.059 -0.315 0.000 1.146 293 L HN 0.464 nan 8.230 nan 0.000 0.484 294 D N 1.648 121.959 120.400 -0.148 0.000 2.218 294 D HA -0.246 4.403 4.640 0.016 0.000 0.194 294 D C 1.319 177.382 176.300 -0.395 0.000 1.007 294 D CA 2.175 55.979 54.000 -0.327 0.000 0.879 294 D CB -0.047 40.404 40.800 -0.583 0.000 0.918 294 D HN 0.631 nan 8.370 nan 0.000 0.449 295 Y N -0.523 119.819 120.300 0.070 0.000 2.444 295 Y HA 0.270 4.830 4.550 0.015 0.000 0.249 295 Y C 0.753 176.738 175.900 0.141 0.000 1.134 295 Y CA -0.299 57.872 58.100 0.118 0.000 1.261 295 Y CB 0.221 38.715 38.460 0.058 0.000 1.143 295 Y HN -0.201 nan 8.280 nan 0.000 0.523 296 L N 4.253 125.529 121.223 0.088 0.000 2.319 296 L HA 0.318 4.668 4.340 0.016 0.000 0.280 296 L C -2.205 174.439 176.870 -0.377 0.000 1.099 296 L CA -2.138 52.628 54.840 -0.123 0.000 0.828 296 L CB 0.336 42.266 42.059 -0.214 0.000 1.150 296 L HN -0.166 nan 8.230 nan 0.000 0.442 297 P HA 0.138 nan 4.420 nan 0.000 0.274 297 P C -2.185 174.473 177.300 -1.069 0.000 1.260 297 P CA -1.404 60.801 63.100 -1.490 0.000 0.793 297 P CB 0.051 31.106 31.700 -1.074 0.000 1.048 298 P HA -0.200 nan 4.420 nan 0.000 0.215 298 P C 1.272 178.238 177.300 -0.557 0.000 1.157 298 P CA 1.779 64.378 63.100 -0.834 0.000 0.874 298 P CB -0.150 30.927 31.700 -1.038 0.000 0.790 299 E N -0.428 119.478 120.200 -0.490 0.000 2.049 299 E HA -0.176 4.184 4.350 0.016 0.000 0.198 299 E C 2.269 178.768 176.600 -0.170 0.000 1.007 299 E CA 1.445 57.693 56.400 -0.254 0.000 0.809 299 E CB -0.979 28.621 29.700 -0.167 0.000 0.749 299 E HN 0.229 nan 8.360 nan 0.000 0.450 300 M N 0.138 119.561 119.600 -0.296 0.000 2.117 300 M HA -0.072 4.417 4.480 0.016 0.000 0.262 300 M C 2.601 178.759 176.300 -0.236 0.000 1.065 300 M CA 1.303 56.394 55.300 -0.348 0.000 1.114 300 M CB -0.707 31.595 32.600 -0.498 0.000 1.361 300 M HN 0.225 nan 8.290 nan 0.000 0.408 301 I N -0.288 120.109 120.570 -0.289 0.000 2.756 301 I HA -0.175 4.004 4.170 0.016 0.000 0.262 301 I C 1.067 177.157 176.117 -0.045 0.000 1.225 301 I CA 1.357 62.528 61.300 -0.216 0.000 1.472 301 I CB -0.527 37.218 38.000 -0.425 0.000 1.094 301 I HN 0.318 nan 8.210 nan 0.000 0.454 302 E N 0.496 120.650 120.200 -0.076 0.000 2.869 302 E HA 0.454 4.814 4.350 0.016 0.000 0.207 302 E C 1.183 177.796 176.600 0.021 0.000 0.986 302 E CA 0.028 56.447 56.400 0.032 0.000 1.131 302 E CB 0.383 30.111 29.700 0.047 0.000 1.098 302 E HN 0.405 nan 8.360 nan 0.000 0.459 303 G N 3.427 112.242 108.800 0.025 0.000 4.655 303 G HA2 -0.462 3.507 3.960 0.016 0.000 0.220 303 G HA3 -0.462 3.507 3.960 0.016 0.000 0.220 303 G C 0.372 175.307 174.900 0.059 0.000 1.403 303 G CA 0.132 45.260 45.100 0.047 0.000 0.931 303 G HN 0.513 nan 8.290 nan 0.000 0.654 304 R N 1.337 121.847 120.500 0.016 0.000 3.342 304 R HA -0.002 4.348 4.340 0.016 0.000 0.216 304 R C 0.868 177.161 176.300 -0.011 0.000 0.720 304 R CA 0.663 56.758 56.100 -0.008 0.000 0.995 304 R CB -0.508 29.777 30.300 -0.025 0.000 0.982 304 R HN 0.630 nan 8.270 nan 0.000 0.358 305 M N 5.333 124.869 119.600 -0.107 0.000 2.301 305 M HA -0.117 4.373 4.480 0.016 0.000 0.404 305 M C 0.132 176.315 176.300 -0.195 0.000 1.497 305 M CA 1.126 56.274 55.300 -0.254 0.000 0.867 305 M CB 0.182 32.675 32.600 -0.180 0.000 2.037 305 M HN 0.750 nan 8.290 nan 0.000 0.496 306 H N 3.623 122.655 119.070 -0.064 0.000 2.499 306 H HA 0.566 5.131 4.556 0.015 0.000 0.340 306 H C -0.861 174.430 175.328 -0.062 0.000 1.148 306 H CA -0.961 55.040 56.048 -0.078 0.000 1.215 306 H CB 0.965 30.672 29.762 -0.093 0.000 1.529 306 H HN 0.701 nan 8.280 nan 0.000 0.510 307 D N 1.360 121.783 120.400 0.039 0.000 2.855 307 D HA 0.029 4.678 4.640 0.016 0.000 0.231 307 D C 0.560 176.819 176.300 -0.070 0.000 1.225 307 D CA -0.608 53.377 54.000 -0.024 0.000 1.074 307 D CB 0.177 40.951 40.800 -0.044 0.000 1.235 307 D HN 0.418 nan 8.370 nan 0.000 0.635 308 E N -0.290 119.801 120.200 -0.181 0.000 2.204 308 E HA -0.080 4.279 4.350 0.016 0.000 0.195 308 E C 1.679 178.180 176.600 -0.166 0.000 0.990 308 E CA 0.945 57.082 56.400 -0.438 0.000 0.821 308 E CB -0.023 29.300 29.700 -0.628 0.000 0.750 308 E HN 0.240 nan 8.360 nan 0.000 0.477 309 K N 0.357 120.736 120.400 -0.036 0.000 2.281 309 K HA -0.087 4.243 4.320 0.016 0.000 0.203 309 K C 1.948 178.604 176.600 0.093 0.000 1.046 309 K CA 0.502 56.821 56.287 0.053 0.000 0.938 309 K CB -0.391 32.135 32.500 0.043 0.000 0.737 309 K HN 0.117 nan 8.250 nan 0.000 0.458 310 V N 2.078 122.025 119.914 0.054 0.000 2.332 310 V HA -0.256 3.873 4.120 0.016 0.000 0.248 310 V C 1.680 177.868 176.094 0.156 0.000 1.055 310 V CA 2.013 64.346 62.300 0.056 0.000 1.038 310 V CB -0.354 31.468 31.823 -0.003 0.000 0.651 310 V HN 0.267 nan 8.190 nan 0.000 0.450 311 D N -0.383 120.124 120.400 0.177 0.000 2.183 311 D HA -0.076 4.573 4.640 0.016 0.000 0.203 311 D C 2.109 178.522 176.300 0.189 0.000 0.969 311 D CA 0.693 54.819 54.000 0.211 0.000 0.842 311 D CB -0.114 40.869 40.800 0.305 0.000 0.957 311 D HN 0.223 nan 8.370 nan 0.000 0.484 312 L N 0.294 121.638 121.223 0.202 0.000 2.093 312 L HA -0.130 4.219 4.340 0.016 0.000 0.208 312 L C 2.226 179.185 176.870 0.148 0.000 1.085 312 L CA 1.085 56.019 54.840 0.157 0.000 0.755 312 L CB -1.033 41.119 42.059 0.155 0.000 0.904 312 L HN 0.345 nan 8.230 nan 0.000 0.435 313 W N 0.820 122.127 121.300 0.012 0.000 2.378 313 W HA -0.190 4.479 4.660 0.015 0.000 0.313 313 W C 2.361 178.878 176.519 -0.003 0.000 1.197 313 W CA 1.573 58.911 57.345 -0.011 0.000 1.304 313 W CB -0.315 29.119 29.460 -0.044 0.000 1.148 313 W HN 0.101 nan 8.180 nan 0.000 0.494 314 S N 1.596 117.446 115.700 0.250 0.000 2.400 314 S HA -0.239 4.240 4.470 0.016 0.000 0.232 314 S C 1.715 176.320 174.600 0.007 0.000 1.025 314 S CA 1.569 59.868 58.200 0.164 0.000 0.993 314 S CB -0.712 62.608 63.200 0.200 0.000 0.808 314 S HN 0.251 nan 8.310 nan 0.000 0.478 315 L N 1.708 122.924 121.223 -0.012 0.000 2.017 315 L HA 0.018 4.368 4.340 0.016 0.000 0.208 315 L C 2.350 179.140 176.870 -0.133 0.000 1.073 315 L CA 1.863 56.672 54.840 -0.051 0.000 0.745 315 L CB -1.174 40.885 42.059 -0.000 0.000 0.894 315 L HN 0.327 nan 8.230 nan 0.000 0.432 316 G N -1.547 107.135 108.800 -0.198 0.000 2.408 316 G HA2 -0.161 3.808 3.960 0.016 0.000 0.217 316 G HA3 -0.161 3.808 3.960 0.016 0.000 0.217 316 G C 1.516 176.201 174.900 -0.358 0.000 1.150 316 G CA 0.910 45.834 45.100 -0.292 0.000 0.776 316 G HN 0.309 nan 8.290 nan 0.000 0.542 317 V N 0.540 120.215 119.914 -0.399 0.000 2.332 317 V HA -0.132 3.998 4.120 0.016 0.000 0.248 317 V C 2.766 178.725 176.094 -0.224 0.000 1.055 317 V CA 1.373 63.458 62.300 -0.360 0.000 1.038 317 V CB -0.441 31.251 31.823 -0.218 0.000 0.651 317 V HN 0.258 nan 8.190 nan 0.000 0.450 318 L N -0.637 120.450 121.223 -0.226 0.000 2.072 318 L HA -0.111 4.238 4.340 0.016 0.000 0.205 318 L C 2.507 179.005 176.870 -0.619 0.000 1.079 318 L CA 1.916 56.466 54.840 -0.484 0.000 0.752 318 L CB -0.837 40.899 42.059 -0.539 0.000 0.906 318 L HN 0.479 nan 8.230 nan 0.000 0.436 319 C N -1.552 117.565 119.300 -0.305 0.000 2.425 319 C HA -0.241 4.228 4.460 0.016 0.000 0.277 319 C C 2.806 177.772 174.990 -0.040 0.000 1.280 319 C CA 0.751 59.710 59.018 -0.099 0.000 1.744 319 C CB -0.778 26.918 27.740 -0.072 0.000 1.989 319 C HN 0.636 nan 8.230 nan 0.000 0.491 320 Y N 1.653 121.814 120.300 -0.231 0.000 2.133 320 Y HA -0.141 4.419 4.550 0.016 0.000 0.287 320 Y C 2.432 178.255 175.900 -0.128 0.000 1.134 320 Y CA 2.520 60.493 58.100 -0.211 0.000 1.133 320 Y CB -0.818 37.402 38.460 -0.399 0.000 0.987 320 Y HN 0.498 nan 8.280 nan 0.000 0.502 321 E N -0.538 119.739 120.200 0.129 0.000 2.085 321 E HA -0.227 4.132 4.350 0.016 0.000 0.194 321 E C 1.940 178.615 176.600 0.125 0.000 0.994 321 E CA 1.808 58.267 56.400 0.100 0.000 0.801 321 E CB -0.468 29.255 29.700 0.038 0.000 0.743 321 E HN 0.411 nan 8.360 nan 0.000 0.453 322 F N 0.406 120.360 119.950 0.008 0.000 2.171 322 F HA -0.080 4.456 4.527 0.015 0.000 0.300 322 F C 2.041 177.819 175.800 -0.036 0.000 1.090 322 F CA 0.867 58.836 58.000 -0.052 0.000 1.293 322 F CB -0.574 38.592 39.000 0.278 0.000 1.013 322 F HN 0.119 nan 8.300 nan 0.000 0.486 323 L N -1.477 119.881 121.223 0.225 0.000 2.168 323 L HA -0.048 4.302 4.340 0.016 0.000 0.203 323 L C 2.141 179.151 176.870 0.233 0.000 1.078 323 L CA 0.423 55.387 54.840 0.207 0.000 0.780 323 L CB -0.523 41.627 42.059 0.153 0.000 0.939 323 L HN -0.174 nan 8.230 nan 0.000 0.451 324 V N -0.632 119.344 119.914 0.104 0.000 2.878 324 V HA 0.184 4.314 4.120 0.016 0.000 0.250 324 V C 1.759 177.933 176.094 0.133 0.000 1.075 324 V CA 1.227 63.632 62.300 0.174 0.000 1.096 324 V CB -0.111 31.603 31.823 -0.181 0.000 0.724 324 V HN 0.668 nan 8.190 nan 0.000 0.467 325 G N 1.160 109.986 108.800 0.043 0.000 2.213 325 G HA2 -0.253 3.716 3.960 0.016 0.000 0.236 325 G HA3 -0.253 3.716 3.960 0.016 0.000 0.236 325 G C 0.268 175.171 174.900 0.005 0.000 0.991 325 G CA 0.349 45.435 45.100 -0.024 0.000 0.629 325 G HN 0.712 nan 8.290 nan 0.000 0.517 326 K N 0.202 120.641 120.400 0.065 0.000 2.435 326 K HA 0.735 5.065 4.320 0.016 0.000 0.251 326 K C -3.284 173.353 176.600 0.061 0.000 0.954 326 K CA -2.346 53.972 56.287 0.053 0.000 0.820 326 K CB 3.294 35.819 32.500 0.043 0.000 1.292 326 K HN 0.015 nan 8.250 nan 0.000 0.436 327 P HA 0.076 nan 4.420 nan 0.000 0.271 327 P C -1.975 174.999 177.300 -0.542 0.000 1.218 327 P CA -1.389 61.549 63.100 -0.270 0.000 0.780 327 P CB 0.391 31.867 31.700 -0.372 0.000 0.901 328 P HA -0.126 nan 4.420 nan 0.000 0.218 328 P C 0.532 177.056 177.300 -1.294 0.000 1.146 328 P CA 1.722 63.681 63.100 -1.903 0.000 0.813 328 P CB -0.183 30.014 31.700 -2.504 0.000 0.778 329 F N -0.886 118.821 119.950 -0.405 0.000 2.661 329 F HA 0.268 4.804 4.527 0.015 0.000 0.306 329 F C 1.053 176.743 175.800 -0.183 0.000 1.094 329 F CA -0.731 57.130 58.000 -0.231 0.000 1.254 329 F CB -0.242 38.661 39.000 -0.161 0.000 1.040 329 F HN -0.178 nan 8.300 nan 0.000 0.562 330 E N 2.578 122.712 120.200 -0.110 0.000 2.614 330 E HA 0.254 4.614 4.350 0.016 0.000 0.245 330 E C -0.022 176.560 176.600 -0.030 0.000 1.039 330 E CA -0.140 56.217 56.400 -0.072 0.000 0.948 330 E CB 0.387 30.038 29.700 -0.081 0.000 0.937 330 E HN 0.366 nan 8.360 nan 0.000 0.498 331 A N 4.374 127.189 122.820 -0.008 0.000 2.468 331 A HA 0.305 4.634 4.320 0.016 0.000 0.270 331 A C 0.590 178.183 177.584 0.016 0.000 1.217 331 A CA -0.641 51.401 52.037 0.008 0.000 0.908 331 A CB 0.995 20.005 19.000 0.018 0.000 1.423 331 A HN 0.678 nan 8.150 nan 0.000 0.459 332 N N -1.000 117.714 118.700 0.024 0.000 2.415 332 N HA 0.069 4.819 4.740 0.016 0.000 0.176 332 N C 0.496 176.031 175.510 0.042 0.000 1.042 332 N CA 1.376 54.444 53.050 0.029 0.000 0.902 332 N CB 0.182 38.684 38.487 0.025 0.000 0.986 332 N HN 0.859 nan 8.380 nan 0.000 0.447 333 T N -4.110 110.475 114.554 0.052 0.000 2.888 333 T HA 0.214 4.574 4.350 0.016 0.000 0.288 333 T C 0.737 175.506 174.700 0.115 0.000 1.063 333 T CA -0.735 61.415 62.100 0.083 0.000 1.010 333 T CB 0.893 69.805 68.868 0.074 0.000 1.214 333 T HN 0.064 nan 8.240 nan 0.000 0.533 334 Y N 1.271 121.583 120.300 0.020 0.000 2.153 334 Y HA -0.094 4.466 4.550 0.016 0.000 0.289 334 Y C 2.886 178.820 175.900 0.056 0.000 1.127 334 Y CA 1.877 59.995 58.100 0.031 0.000 1.131 334 Y CB -0.079 38.389 38.460 0.013 0.000 0.995 334 Y HN 0.663 nan 8.280 nan 0.000 0.505 335 Q N 0.293 120.266 119.800 0.289 0.000 2.170 335 Q HA -0.244 4.105 4.340 0.016 0.000 0.203 335 Q C 1.887 177.959 176.000 0.121 0.000 0.976 335 Q CA 1.837 57.744 55.803 0.173 0.000 0.858 335 Q CB -0.600 28.191 28.738 0.087 0.000 0.907 335 Q HN 0.647 nan 8.270 nan 0.000 0.433 336 E N 0.819 121.072 120.200 0.088 0.000 2.028 336 E HA -0.116 4.244 4.350 0.016 0.000 0.191 336 E C 1.796 178.424 176.600 0.046 0.000 0.988 336 E CA 1.717 58.152 56.400 0.059 0.000 0.799 336 E CB 0.196 29.924 29.700 0.046 0.000 0.755 336 E HN 0.409 nan 8.360 nan 0.000 0.447 337 T N -0.079 114.485 114.554 0.016 0.000 2.821 337 T HA -0.185 4.175 4.350 0.016 0.000 0.267 337 T C 1.498 176.156 174.700 -0.070 0.000 1.046 337 T CA 1.173 63.253 62.100 -0.033 0.000 1.139 337 T CB -0.507 68.307 68.868 -0.089 0.000 0.871 337 T HN 0.297 nan 8.240 nan 0.000 0.454 338 Y N 2.107 122.295 120.300 -0.187 0.000 2.114 338 Y HA -0.212 4.347 4.550 0.015 0.000 0.282 338 Y C 2.380 178.207 175.900 -0.120 0.000 1.165 338 Y CA 1.474 59.462 58.100 -0.185 0.000 1.148 338 Y CB -0.094 38.289 38.460 -0.129 0.000 0.972 338 Y HN 0.068 nan 8.280 nan 0.000 0.504 339 K N -0.223 120.261 120.400 0.141 0.000 2.009 339 K HA -0.209 4.120 4.320 0.016 0.000 0.210 339 K C 2.169 178.761 176.600 -0.015 0.000 1.049 339 K CA 1.882 58.215 56.287 0.077 0.000 0.929 339 K CB -0.253 32.292 32.500 0.074 0.000 0.714 339 K HN 0.324 nan 8.250 nan 0.000 0.440 340 R N 0.551 121.049 120.500 -0.003 0.000 2.105 340 R HA -0.116 4.233 4.340 0.016 0.000 0.239 340 R C 2.341 178.569 176.300 -0.122 0.000 1.135 340 R CA 1.351 57.477 56.100 0.043 0.000 0.967 340 R CB -0.415 29.973 30.300 0.146 0.000 0.861 340 R HN 0.246 nan 8.270 nan 0.000 0.442 341 I N -0.309 120.058 120.570 -0.338 0.000 2.233 341 I HA -0.225 3.954 4.170 0.016 0.000 0.243 341 I C 2.583 178.440 176.117 -0.434 0.000 1.093 341 I CA 0.992 61.913 61.300 -0.632 0.000 1.380 341 I CB -0.307 37.334 38.000 -0.599 0.000 1.067 341 I HN 0.099 nan 8.210 nan 0.000 0.413 342 S N 0.640 116.133 115.700 -0.346 0.000 2.368 342 S HA -0.150 4.329 4.470 0.016 0.000 0.225 342 S C 2.024 176.595 174.600 -0.048 0.000 1.030 342 S CA 1.513 59.597 58.200 -0.192 0.000 0.999 342 S CB -0.125 62.967 63.200 -0.181 0.000 0.844 342 S HN 0.291 nan 8.310 nan 0.000 0.459 343 R N 0.059 120.527 120.500 -0.054 0.000 2.297 343 R HA 0.263 4.612 4.340 0.016 0.000 0.197 343 R C 0.501 176.823 176.300 0.037 0.000 0.943 343 R CA 0.473 56.557 56.100 -0.026 0.000 1.038 343 R CB 0.153 30.439 30.300 -0.022 0.000 0.957 343 R HN 0.203 nan 8.270 nan 0.000 0.484 344 V N 1.929 121.892 119.914 0.082 0.000 5.487 344 V HA -0.258 3.871 4.120 0.016 0.000 0.302 344 V C -0.436 175.861 176.094 0.338 0.000 0.511 344 V CA 1.609 64.082 62.300 0.288 0.000 0.684 344 V CB -2.244 29.826 31.823 0.412 0.000 0.458 344 V HN 0.548 nan 8.190 nan 0.000 1.195 345 E N 1.079 121.449 120.200 0.283 0.000 1.993 345 E HA 0.599 4.958 4.350 0.016 0.000 0.271 345 E C -0.400 176.269 176.600 0.116 0.000 1.008 345 E CA -0.681 55.773 56.400 0.089 0.000 0.814 345 E CB 0.670 30.377 29.700 0.011 0.000 1.098 345 E HN 0.728 nan 8.360 nan 0.000 0.407 346 F N -0.203 119.669 119.950 -0.129 0.000 2.576 346 F HA 0.700 5.237 4.527 0.016 0.000 0.313 346 F C -0.741 174.829 175.800 -0.383 0.000 1.078 346 F CA -1.144 56.590 58.000 -0.443 0.000 0.921 346 F CB 1.937 40.396 39.000 -0.902 0.000 1.232 346 F HN 0.128 nan 8.300 nan 0.000 0.459 347 T N 0.007 114.461 114.554 -0.167 0.000 2.881 347 T HA 0.603 4.963 4.350 0.016 0.000 0.291 347 T C -0.976 173.687 174.700 -0.060 0.000 0.990 347 T CA -0.541 61.474 62.100 -0.142 0.000 0.976 347 T CB 0.638 69.454 68.868 -0.085 0.000 0.970 347 T HN 0.461 nan 8.240 nan 0.000 0.438 348 F N 2.941 122.939 119.950 0.080 0.000 2.471 348 F HA 0.479 5.016 4.527 0.016 0.000 0.353 348 F C -1.696 173.979 175.800 -0.209 0.000 1.113 348 F CA -1.704 56.239 58.000 -0.095 0.000 1.262 348 F CB -0.065 38.853 39.000 -0.136 0.000 1.146 348 F HN 0.384 nan 8.300 nan 0.000 0.578 349 P HA 0.185 nan 4.420 nan 0.000 0.278 349 P C 0.006 177.092 177.300 -0.357 0.000 1.266 349 P CA -0.351 62.538 63.100 -0.351 0.000 0.807 349 P CB 0.759 32.032 31.700 -0.712 0.000 1.094 350 D N -0.077 120.207 120.400 -0.193 0.000 2.149 350 D HA -0.152 4.497 4.640 0.016 0.000 0.198 350 D C 1.393 177.650 176.300 -0.071 0.000 0.990 350 D CA 1.406 55.357 54.000 -0.082 0.000 0.839 350 D CB -0.689 40.122 40.800 0.018 0.000 0.948 350 D HN 0.502 nan 8.370 nan 0.000 0.460 351 F N -0.190 119.751 119.950 -0.014 0.000 2.722 351 F HA 0.128 4.664 4.527 0.015 0.000 0.298 351 F C 0.324 176.105 175.800 -0.031 0.000 1.175 351 F CA -0.286 57.704 58.000 -0.016 0.000 1.462 351 F CB -0.836 38.157 39.000 -0.011 0.000 1.111 351 F HN -0.326 nan 8.300 nan 0.000 0.592 352 V N 1.760 121.504 119.914 -0.283 0.000 2.406 352 V HA 0.176 4.305 4.120 0.016 0.000 0.272 352 V C 0.554 176.527 176.094 -0.202 0.000 1.043 352 V CA -0.784 61.359 62.300 -0.261 0.000 0.915 352 V CB 0.695 32.273 31.823 -0.409 0.000 0.988 352 V HN 0.254 nan 8.190 nan 0.000 0.466 353 T N 3.427 117.907 114.554 -0.123 0.000 2.900 353 T HA 0.013 4.372 4.350 0.016 0.000 0.307 353 T C 1.332 175.900 174.700 -0.221 0.000 1.065 353 T CA -0.005 62.048 62.100 -0.079 0.000 1.105 353 T CB 0.969 69.903 68.868 0.111 0.000 0.979 353 T HN 0.907 nan 8.240 nan 0.000 0.544 354 E N 1.555 121.673 120.200 -0.136 0.000 2.085 354 E HA -0.170 4.189 4.350 0.016 0.000 0.194 354 E C 2.306 178.809 176.600 -0.163 0.000 0.994 354 E CA 1.382 57.690 56.400 -0.154 0.000 0.801 354 E CB -0.543 29.119 29.700 -0.063 0.000 0.743 354 E HN 0.851 nan 8.360 nan 0.000 0.453 355 G N 0.672 109.437 108.800 -0.059 0.000 2.418 355 G HA2 -0.266 3.703 3.960 0.016 0.000 0.217 355 G HA3 -0.266 3.703 3.960 0.016 0.000 0.217 355 G C 1.647 176.263 174.900 -0.474 0.000 1.158 355 G CA 1.094 46.219 45.100 0.042 0.000 0.771 355 G HN 0.431 nan 8.290 nan 0.000 0.545 356 A N 0.754 122.910 122.820 -1.106 0.000 1.873 356 A HA 0.024 4.353 4.320 0.016 0.000 0.215 356 A C 2.424 179.504 177.584 -0.840 0.000 1.186 356 A CA 1.674 52.820 52.037 -1.485 0.000 0.616 356 A CB -0.447 17.864 19.000 -1.147 0.000 0.823 356 A HN 0.331 nan 8.150 nan 0.000 0.442 357 R N -0.371 119.666 120.500 -0.771 0.000 2.103 357 R HA -0.172 4.177 4.340 0.016 0.000 0.242 357 R C 2.123 178.142 176.300 -0.468 0.000 1.142 357 R CA 1.655 57.146 56.100 -1.016 0.000 0.960 357 R CB -0.445 29.216 30.300 -1.065 0.000 0.858 357 R HN 0.735 nan 8.270 nan 0.000 0.439 358 D N 0.661 120.896 120.400 -0.276 0.000 2.087 358 D HA -0.196 4.453 4.640 0.016 0.000 0.192 358 D C 1.933 178.205 176.300 -0.047 0.000 0.993 358 D CA 1.105 55.074 54.000 -0.052 0.000 0.828 358 D CB 0.020 40.876 40.800 0.093 0.000 0.968 358 D HN 0.158 nan 8.370 nan 0.000 0.448 359 L N 0.712 121.783 121.223 -0.254 0.000 2.043 359 L HA -0.217 4.132 4.340 0.016 0.000 0.212 359 L C 2.657 179.388 176.870 -0.232 0.000 1.075 359 L CA 1.122 55.696 54.840 -0.443 0.000 0.752 359 L CB -0.299 41.314 42.059 -0.743 0.000 0.891 359 L HN 0.157 nan 8.230 nan 0.000 0.432 360 I N -1.112 119.332 120.570 -0.211 0.000 2.202 360 I HA -0.275 3.905 4.170 0.016 0.000 0.242 360 I C 2.553 178.651 176.117 -0.031 0.000 1.091 360 I CA 1.175 62.400 61.300 -0.126 0.000 1.368 360 I CB -0.290 37.719 38.000 0.015 0.000 1.058 360 I HN 0.145 nan 8.210 nan 0.000 0.410 361 S N 0.497 116.300 115.700 0.172 0.000 2.383 361 S HA -0.151 4.328 4.470 0.016 0.000 0.229 361 S C 2.061 176.763 174.600 0.170 0.000 1.030 361 S CA 1.221 59.600 58.200 0.298 0.000 1.002 361 S CB -0.292 63.085 63.200 0.295 0.000 0.829 361 S HN 0.374 nan 8.310 nan 0.000 0.467 362 R N 0.071 120.625 120.500 0.090 0.000 2.090 362 R HA 0.057 4.407 4.340 0.016 0.000 0.228 362 R C 1.841 178.181 176.300 0.067 0.000 1.110 362 R CA 0.791 56.942 56.100 0.085 0.000 0.973 362 R CB -0.346 30.005 30.300 0.085 0.000 0.869 362 R HN 0.269 nan 8.270 nan 0.000 0.440 363 L N 0.502 121.726 121.223 0.002 0.000 2.095 363 L HA 0.003 4.352 4.340 0.016 0.000 0.204 363 L C 1.163 178.005 176.870 -0.048 0.000 1.080 363 L CA 1.363 56.186 54.840 -0.028 0.000 0.759 363 L CB -0.317 41.675 42.059 -0.111 0.000 0.914 363 L HN 0.074 nan 8.230 nan 0.000 0.439 364 L N 1.180 122.310 121.223 -0.155 0.000 2.423 364 L HA 0.134 4.483 4.340 0.016 0.000 0.249 364 L C -0.003 177.005 176.870 0.230 0.000 1.276 364 L CA 0.076 54.765 54.840 -0.252 0.000 1.199 364 L CB -0.577 41.105 42.059 -0.630 0.000 1.407 364 L HN 0.059 nan 8.230 nan 0.000 0.410 365 K N -0.391 120.221 120.400 0.353 0.000 2.270 365 K HA 0.181 4.511 4.320 0.016 0.000 0.255 365 K C 0.383 177.226 176.600 0.405 0.000 0.936 365 K CA -0.752 55.745 56.287 0.349 0.000 0.809 365 K CB 2.387 35.022 32.500 0.226 0.000 1.131 365 K HN 0.162 nan 8.250 nan 0.000 0.427 366 H N 1.834 121.039 119.070 0.225 0.000 2.352 366 H HA -0.110 4.456 4.556 0.016 0.000 0.299 366 H C 0.496 175.830 175.328 0.009 0.000 1.097 366 H CA 1.595 57.683 56.048 0.066 0.000 1.311 366 H CB 0.360 30.128 29.762 0.010 0.000 1.377 366 H HN 0.436 nan 8.280 nan 0.000 0.504 367 N N 0.162 118.965 118.700 0.172 0.000 2.470 367 N HA -0.027 4.722 4.740 0.016 0.000 0.268 367 N C -1.934 173.609 175.510 0.055 0.000 1.136 367 N CA -1.341 51.764 53.050 0.092 0.000 0.961 367 N CB 1.439 39.992 38.487 0.109 0.000 1.067 367 N HN 0.194 nan 8.380 nan 0.000 0.468 368 P HA -0.120 nan 4.420 nan 0.000 0.217 368 P C 1.402 178.729 177.300 0.045 0.000 1.150 368 P CA 1.158 64.270 63.100 0.020 0.000 0.832 368 P CB 0.132 31.821 31.700 -0.018 0.000 0.787 369 S N -0.950 114.773 115.700 0.039 0.000 2.442 369 S HA -0.196 4.283 4.470 0.016 0.000 0.236 369 S C 1.945 176.579 174.600 0.057 0.000 1.007 369 S CA 0.990 59.216 58.200 0.043 0.000 0.965 369 S CB -1.062 62.159 63.200 0.034 0.000 0.773 369 S HN 0.208 nan 8.310 nan 0.000 0.504 370 Q N 0.506 120.349 119.800 0.070 0.000 2.245 370 Q HA 0.166 4.515 4.340 0.016 0.000 0.201 370 Q C 0.593 176.648 176.000 0.092 0.000 0.955 370 Q CA 0.333 56.185 55.803 0.081 0.000 0.870 370 Q CB 0.090 28.885 28.738 0.095 0.000 0.945 370 Q HN 0.551 nan 8.270 nan 0.000 0.461 371 R N 1.835 122.396 120.500 0.101 0.000 2.643 371 R HA 0.102 4.451 4.340 0.016 0.000 0.270 371 R C -2.222 174.134 176.300 0.093 0.000 1.061 371 R CA -1.225 54.940 56.100 0.108 0.000 1.107 371 R CB -0.036 30.339 30.300 0.126 0.000 0.999 371 R HN 0.059 nan 8.270 nan 0.000 0.460 372 P HA 0.079 nan 4.420 nan 0.000 0.278 372 P C -0.847 176.509 177.300 0.094 0.000 1.266 372 P CA -0.661 62.493 63.100 0.091 0.000 0.807 372 P CB 0.649 32.408 31.700 0.097 0.000 1.094 373 M N 1.137 120.791 119.600 0.091 0.000 2.242 373 M HA 0.126 4.615 4.480 0.016 0.000 0.344 373 M C 0.742 177.102 176.300 0.101 0.000 1.140 373 M CA -0.005 55.353 55.300 0.097 0.000 1.160 373 M CB -0.586 32.065 32.600 0.085 0.000 1.491 373 M HN 0.219 nan 8.290 nan 0.000 0.459 374 L N 2.555 123.843 121.223 0.109 0.000 2.137 374 L HA -0.270 4.079 4.340 0.016 0.000 0.213 374 L C 2.209 179.130 176.870 0.085 0.000 1.085 374 L CA 1.248 56.143 54.840 0.091 0.000 0.760 374 L CB -0.868 41.235 42.059 0.073 0.000 0.893 374 L HN 0.695 nan 8.230 nan 0.000 0.434 375 R N 0.288 120.839 120.500 0.085 0.000 2.092 375 R HA -0.116 4.233 4.340 0.016 0.000 0.231 375 R C 2.091 178.444 176.300 0.089 0.000 1.119 375 R CA 1.189 57.338 56.100 0.081 0.000 0.970 375 R CB -0.551 29.793 30.300 0.072 0.000 0.864 375 R HN 0.535 nan 8.270 nan 0.000 0.440 376 E N 0.328 120.585 120.200 0.096 0.000 2.150 376 E HA -0.098 4.261 4.350 0.016 0.000 0.193 376 E C 2.019 178.710 176.600 0.152 0.000 0.985 376 E CA 1.047 57.514 56.400 0.112 0.000 0.814 376 E CB 0.015 29.779 29.700 0.108 0.000 0.752 376 E HN 0.017 nan 8.360 nan 0.000 0.466 377 V N 1.258 121.252 119.914 0.133 0.000 2.270 377 V HA -0.250 3.880 4.120 0.016 0.000 0.245 377 V C 2.275 178.462 176.094 0.156 0.000 1.043 377 V CA 1.490 63.870 62.300 0.133 0.000 1.014 377 V CB -0.438 31.440 31.823 0.091 0.000 0.645 377 V HN 0.242 nan 8.190 nan 0.000 0.447 378 L N -0.449 120.848 121.223 0.123 0.000 2.131 378 L HA -0.187 4.162 4.340 0.016 0.000 0.210 378 L C 2.519 179.456 176.870 0.112 0.000 1.092 378 L CA 1.468 56.373 54.840 0.108 0.000 0.759 378 L CB -0.415 41.695 42.059 0.085 0.000 0.903 378 L HN 0.321 nan 8.230 nan 0.000 0.435 379 E N -1.492 118.779 120.200 0.119 0.000 2.112 379 E HA -0.092 4.267 4.350 0.016 0.000 0.190 379 E C 0.794 177.470 176.600 0.126 0.000 0.979 379 E CA 0.025 56.485 56.400 0.100 0.000 0.814 379 E CB 0.033 29.780 29.700 0.078 0.000 0.762 379 E HN 0.227 nan 8.360 nan 0.000 0.460 380 H N 1.708 120.828 119.070 0.084 0.000 3.212 380 H HA -0.089 4.477 4.556 0.016 0.000 0.292 380 H C -1.607 173.791 175.328 0.117 0.000 0.922 380 H CA -0.128 55.984 56.048 0.107 0.000 1.389 380 H CB 0.867 30.713 29.762 0.140 0.000 1.321 380 H HN 0.065 nan 8.280 nan 0.000 0.563 381 P HA -0.247 nan 4.420 nan 0.000 0.217 381 P C 1.683 179.093 177.300 0.184 0.000 1.162 381 P CA 1.719 64.823 63.100 0.007 0.000 0.901 381 P CB -0.372 31.277 31.700 -0.085 0.000 0.793 382 W N 0.369 121.806 121.300 0.229 0.000 2.350 382 W HA -0.160 4.509 4.660 0.015 0.000 0.289 382 W C 2.086 178.694 176.519 0.148 0.000 1.215 382 W CA 1.121 58.589 57.345 0.205 0.000 1.236 382 W CB -0.537 29.068 29.460 0.242 0.000 1.130 382 W HN -0.218 nan 8.180 nan 0.000 0.541 383 I N 0.512 121.280 120.570 0.331 0.000 2.233 383 I HA -0.247 3.933 4.170 0.016 0.000 0.243 383 I C 2.651 178.741 176.117 -0.044 0.000 1.093 383 I CA 2.237 63.597 61.300 0.100 0.000 1.380 383 I CB -1.767 36.368 38.000 0.226 0.000 1.067 383 I HN 0.133 nan 8.210 nan 0.000 0.413 384 T N -0.515 114.047 114.554 0.014 0.000 2.821 384 T HA -0.027 4.332 4.350 0.016 0.000 0.267 384 T C 1.955 176.609 174.700 -0.076 0.000 1.046 384 T CA 1.066 63.153 62.100 -0.022 0.000 1.139 384 T CB -0.522 68.351 68.868 0.009 0.000 0.871 384 T HN 0.247 nan 8.240 nan 0.000 0.454 385 A N 1.821 124.581 122.820 -0.100 0.000 2.066 385 A HA 0.053 4.383 4.320 0.016 0.000 0.218 385 A C 2.282 179.736 177.584 -0.216 0.000 1.157 385 A CA 1.047 53.006 52.037 -0.130 0.000 0.670 385 A CB -0.358 18.581 19.000 -0.101 0.000 0.804 385 A HN 0.593 nan 8.150 nan 0.000 0.453 386 N N -1.259 117.238 118.700 -0.339 0.000 2.317 386 N HA 0.067 4.816 4.740 0.016 0.000 0.199 386 N C 0.794 176.120 175.510 -0.306 0.000 1.145 386 N CA 0.261 53.063 53.050 -0.413 0.000 0.882 386 N CB 0.286 38.300 38.487 -0.788 0.000 1.113 386 N HN 0.324 nan 8.380 nan 0.000 0.486 387 S N 0.062 115.621 115.700 -0.236 0.000 2.625 387 S HA 0.368 4.847 4.470 0.016 0.000 0.258 387 S C 0.371 174.897 174.600 -0.123 0.000 1.256 387 S CA -0.055 58.051 58.200 -0.157 0.000 0.983 387 S CB 0.658 63.803 63.200 -0.092 0.000 1.032 387 S HN 0.119 nan 8.310 nan 0.000 0.572 388 S N 0.000 115.643 115.700 -0.094 0.000 2.498 388 S HA 0.000 4.479 4.470 0.016 0.000 0.327 388 S CA 0.000 58.153 58.200 -0.079 0.000 1.107 388 S CB 0.000 63.143 63.200 -0.095 0.000 0.593 388 S HN 0.000 nan 8.310 nan 0.000 0.517