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 1mq4_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 XXTLCGTLDY 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 0.000 176.021 176.300 -0.465 0.000 0.893 126 R CA 0.000 55.891 56.100 -0.349 0.000 0.921 126 R CB 0.000 30.145 30.300 -0.259 0.000 0.687 127 Q N 1.816 121.303 119.800 -0.522 0.000 2.569 127 Q HA 0.592 4.932 4.340 -0.000 0.000 0.226 127 Q C -0.364 175.358 176.000 -0.465 0.000 1.136 127 Q CA -0.755 54.821 55.803 -0.377 0.000 0.947 127 Q CB -0.200 28.384 28.738 -0.256 0.000 1.218 127 Q HN 0.748 nan 8.270 nan 0.000 0.547 128 W N 0.755 121.944 121.300 -0.185 0.000 2.161 128 W HA 0.627 5.287 4.660 -0.000 0.000 0.344 128 W C 0.606 176.720 176.519 -0.673 0.000 1.262 128 W CA 0.203 57.329 57.345 -0.365 0.000 1.270 128 W CB 1.370 30.698 29.460 -0.219 0.000 1.126 128 W HN 0.784 nan 8.180 nan 0.000 0.598 129 A N 1.376 123.897 122.820 -0.499 0.000 2.569 129 A HA 0.413 4.733 4.320 -0.000 0.000 0.290 129 A C 0.123 177.389 177.584 -0.531 0.000 1.136 129 A CA -0.726 50.944 52.037 -0.612 0.000 0.710 129 A CB 1.252 20.106 19.000 -0.243 0.000 1.303 129 A HN 0.808 nan 8.150 nan 0.000 0.413 130 L N 0.382 121.445 121.223 -0.267 0.000 2.079 130 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 130 L C 2.587 179.485 176.870 0.047 0.000 1.081 130 L CA 2.512 57.335 54.840 -0.029 0.000 0.752 130 L CB -0.296 41.729 42.059 -0.057 0.000 0.896 130 L HN 1.079 nan 8.230 nan 0.000 0.433 131 E N -1.049 119.126 120.200 -0.041 0.000 2.333 131 E HA -0.244 4.106 4.350 -0.000 0.000 0.198 131 E C 0.837 177.375 176.600 -0.103 0.000 1.007 131 E CA 1.185 57.554 56.400 -0.051 0.000 0.845 131 E CB -0.253 29.410 29.700 -0.061 0.000 0.766 131 E HN 0.491 nan 8.360 nan 0.000 0.507 132 D N -0.051 120.227 120.400 -0.202 0.000 2.363 132 D HA 0.057 4.697 4.640 -0.000 0.000 0.226 132 D C -0.439 175.441 176.300 -0.700 0.000 1.020 132 D CA 0.548 54.288 54.000 -0.433 0.000 0.892 132 D CB -0.033 40.465 40.800 -0.503 0.000 0.900 132 D HN 0.156 nan 8.370 nan 0.000 0.531 133 F N 0.609 120.509 119.950 -0.084 0.000 2.563 133 F HA 0.319 4.846 4.527 -0.000 0.000 0.316 133 F C 0.534 176.299 175.800 -0.058 0.000 1.076 133 F CA -1.103 56.851 58.000 -0.077 0.000 0.921 133 F CB 1.627 40.578 39.000 -0.081 0.000 1.209 133 F HN -0.397 nan 8.300 nan 0.000 0.462 134 E N 3.164 123.444 120.200 0.134 0.000 2.174 134 E HA 0.467 4.817 4.350 -0.000 0.000 0.282 134 E C -0.721 175.923 176.600 0.072 0.000 0.992 134 E CA -0.422 56.020 56.400 0.070 0.000 0.803 134 E CB 1.922 31.643 29.700 0.034 0.000 1.090 134 E HN 0.425 nan 8.360 nan 0.000 0.396 135 I N 2.050 122.639 120.570 0.032 0.000 2.488 135 I HA 0.354 4.524 4.170 -0.000 0.000 0.299 135 I C 0.806 176.933 176.117 0.018 0.000 0.984 135 I CA -0.301 61.002 61.300 0.006 0.000 1.250 135 I CB 1.631 39.580 38.000 -0.085 0.000 1.389 135 I HN 0.606 nan 8.210 nan 0.000 0.488 136 G N 4.610 113.443 108.800 0.054 0.000 3.135 136 G HA2 0.453 4.413 3.960 -0.000 0.000 0.159 136 G HA3 0.453 4.413 3.960 -0.000 0.000 0.159 136 G C -0.498 174.483 174.900 0.134 0.000 1.244 136 G CA -0.786 44.350 45.100 0.060 0.000 0.965 136 G HN 0.680 nan 8.290 nan 0.000 0.599 137 R N 0.022 120.584 120.500 0.104 0.000 2.641 137 R HA 0.395 4.735 4.340 -0.000 0.000 0.269 137 R C -2.674 173.713 176.300 0.145 0.000 1.074 137 R CA -1.049 55.126 56.100 0.124 0.000 1.133 137 R CB 0.092 30.432 30.300 0.065 0.000 1.029 137 R HN 0.096 nan 8.270 nan 0.000 0.488 138 P HA 0.019 nan 4.420 nan 0.000 0.271 138 P C 0.007 177.255 177.300 -0.086 0.000 1.226 138 P CA 0.056 63.064 63.100 -0.154 0.000 0.765 138 P CB 0.582 32.184 31.700 -0.163 0.000 0.835 139 L N 1.748 122.908 121.223 -0.104 0.000 2.270 139 L HA 0.260 4.600 4.340 -0.000 0.000 0.210 139 L C 1.308 178.155 176.870 -0.038 0.000 1.104 139 L CA 0.946 55.776 54.840 -0.018 0.000 0.804 139 L CB -0.332 41.750 42.059 0.039 0.000 0.937 139 L HN 0.565 nan 8.230 nan 0.000 0.450 140 G N -0.913 107.824 108.800 -0.106 0.000 2.451 140 G HA2 0.264 4.223 3.960 -0.000 0.000 0.292 140 G HA3 0.264 4.223 3.960 -0.000 0.000 0.292 140 G C -1.690 173.135 174.900 -0.125 0.000 1.427 140 G CA -0.697 44.350 45.100 -0.088 0.000 0.792 140 G HN -0.234 nan 8.290 nan 0.000 0.498 141 K N 0.149 120.492 120.400 -0.094 0.000 2.293 141 K HA 0.568 4.888 4.320 -0.000 0.000 0.267 141 K C 0.455 177.008 176.600 -0.079 0.000 1.010 141 K CA -0.337 55.899 56.287 -0.085 0.000 0.875 141 K CB 1.590 34.051 32.500 -0.066 0.000 1.106 141 K HN 0.672 nan 8.250 nan 0.000 0.450 142 G N 1.348 110.110 108.800 -0.064 0.000 2.531 142 G HA2 0.090 4.050 3.960 -0.000 0.000 0.313 142 G HA3 0.090 4.050 3.960 -0.000 0.000 0.313 142 G C 0.441 175.288 174.900 -0.089 0.000 1.238 142 G CA -0.360 44.709 45.100 -0.051 0.000 0.994 142 G HN 0.585 nan 8.290 nan 0.000 0.493 143 K N -1.031 119.273 120.400 -0.160 0.000 2.057 143 K HA 0.015 4.335 4.320 -0.000 0.000 0.206 143 K C 1.123 177.417 176.600 -0.509 0.000 1.050 143 K CA 1.166 57.205 56.287 -0.413 0.000 0.935 143 K CB -0.142 31.953 32.500 -0.675 0.000 0.715 143 K HN 0.400 nan 8.250 nan 0.000 0.439 144 F N -0.198 119.766 119.950 0.024 0.000 2.639 144 F HA 0.326 4.853 4.527 -0.000 0.000 0.302 144 F C 0.648 176.535 175.800 0.144 0.000 1.097 144 F CA 0.069 58.107 58.000 0.064 0.000 1.294 144 F CB 1.434 40.441 39.000 0.011 0.000 1.027 144 F HN 0.088 nan 8.300 nan 0.000 0.550 145 G N -0.328 108.603 108.800 0.217 0.000 2.352 145 G HA2 0.049 4.009 3.960 -0.000 0.000 0.302 145 G HA3 0.049 4.009 3.960 -0.000 0.000 0.302 145 G C -1.592 173.352 174.900 0.073 0.000 1.370 145 G CA -1.176 44.053 45.100 0.214 0.000 0.918 145 G HN -0.129 nan 8.290 nan 0.000 0.610 146 N N -1.233 117.490 118.700 0.038 0.000 2.476 146 N HA 0.629 5.369 4.740 -0.000 0.000 0.275 146 N C -0.103 175.244 175.510 -0.272 0.000 1.190 146 N CA -0.363 52.567 53.050 -0.201 0.000 0.977 146 N CB 1.849 40.056 38.487 -0.468 0.000 1.200 146 N HN 0.427 nan 8.380 nan 0.000 0.515 147 V N 1.696 121.411 119.914 -0.330 0.000 2.472 147 V HA 0.356 4.476 4.120 -0.000 0.000 0.290 147 V C -0.856 175.001 176.094 -0.395 0.000 1.037 147 V CA -0.468 61.704 62.300 -0.214 0.000 0.908 147 V CB 0.191 31.967 31.823 -0.079 0.000 0.985 147 V HN 0.464 nan 8.190 nan 0.000 0.454 148 Y N 2.855 123.163 120.300 0.014 0.000 2.429 148 Y HA 0.488 5.038 4.550 -0.000 0.000 0.342 148 Y C 0.201 176.086 175.900 -0.024 0.000 1.004 148 Y CA -0.853 57.249 58.100 0.004 0.000 1.075 148 Y CB 1.667 40.131 38.460 0.007 0.000 1.214 148 Y HN 0.426 nan 8.280 nan 0.000 0.455 149 L N 2.999 124.276 121.223 0.089 0.000 2.485 149 L HA 0.494 4.834 4.340 -0.000 0.000 0.275 149 L C -0.164 176.703 176.870 -0.005 0.000 1.207 149 L CA 0.176 54.981 54.840 -0.058 0.000 0.855 149 L CB 0.398 42.369 42.059 -0.147 0.000 1.114 149 L HN 0.899 nan 8.230 nan 0.000 0.485 150 A N 5.960 128.753 122.820 -0.045 0.000 2.587 150 A HA 0.699 5.019 4.320 -0.000 0.000 0.293 150 A C -1.130 176.485 177.584 0.052 0.000 1.087 150 A CA -0.741 51.310 52.037 0.022 0.000 0.692 150 A CB 1.766 20.765 19.000 -0.002 0.000 1.291 150 A HN 0.762 nan 8.150 nan 0.000 0.407 151 R N 1.063 121.632 120.500 0.115 0.000 2.561 151 R HA 0.372 4.712 4.340 -0.000 0.000 0.297 151 R C -0.906 175.488 176.300 0.156 0.000 0.969 151 R CA -0.488 55.677 56.100 0.108 0.000 0.879 151 R CB 1.393 31.713 30.300 0.034 0.000 1.178 151 R HN 0.798 nan 8.270 nan 0.000 0.445 152 E N 3.350 123.622 120.200 0.122 0.000 2.324 152 E HA -0.014 4.336 4.350 -0.000 0.000 0.271 152 E C -0.084 176.459 176.600 -0.094 0.000 1.028 152 E CA 0.299 56.624 56.400 -0.126 0.000 0.890 152 E CB 1.213 30.811 29.700 -0.170 0.000 1.004 152 E HN 0.531 nan 8.360 nan 0.000 0.431 153 K N 2.676 122.982 120.400 -0.158 0.000 2.097 153 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 153 K C 1.939 178.508 176.600 -0.051 0.000 1.049 153 K CA 1.436 57.672 56.287 -0.084 0.000 0.933 153 K CB 0.183 32.624 32.500 -0.099 0.000 0.717 153 K HN 0.492 nan 8.250 nan 0.000 0.442 154 Q N -0.608 119.162 119.800 -0.050 0.000 2.163 154 Q HA -0.048 4.292 4.340 -0.000 0.000 0.198 154 Q C 2.018 178.019 176.000 0.001 0.000 0.954 154 Q CA 1.572 57.361 55.803 -0.023 0.000 0.851 154 Q CB 0.346 29.072 28.738 -0.020 0.000 0.928 154 Q HN 0.357 nan 8.270 nan 0.000 0.459 155 S N -0.374 115.337 115.700 0.019 0.000 2.492 155 S HA 0.095 4.565 4.470 -0.000 0.000 0.218 155 S C 0.588 175.234 174.600 0.076 0.000 1.016 155 S CA -0.079 58.155 58.200 0.057 0.000 0.916 155 S CB 0.221 63.470 63.200 0.082 0.000 0.791 155 S HN 0.226 nan 8.310 nan 0.000 0.513 156 K N -0.022 120.412 120.400 0.057 0.000 3.209 156 K HA -0.190 4.130 4.320 -0.000 0.000 0.289 156 K C -0.527 176.120 176.600 0.078 0.000 1.191 156 K CA 0.561 56.877 56.287 0.048 0.000 0.851 156 K CB -2.367 30.146 32.500 0.022 0.000 1.242 156 K HN 0.547 nan 8.250 nan 0.000 0.480 157 F N 1.983 121.912 119.950 -0.035 0.000 2.504 157 F HA 0.129 4.656 4.527 -0.000 0.000 0.369 157 F C 0.847 176.639 175.800 -0.013 0.000 1.082 157 F CA -0.455 57.526 58.000 -0.032 0.000 1.216 157 F CB 0.438 39.395 39.000 -0.071 0.000 1.108 157 F HN -0.065 nan 8.300 nan 0.000 0.554 158 I N 7.635 128.043 120.570 -0.270 0.000 2.396 158 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 158 I C -0.255 175.829 176.117 -0.054 0.000 0.999 158 I CA -0.365 60.849 61.300 -0.144 0.000 1.310 158 I CB 0.974 38.862 38.000 -0.186 0.000 1.404 158 I HN 0.587 nan 8.210 nan 0.000 0.496 159 L N 4.101 125.362 121.223 0.063 0.000 2.828 159 L HA 0.960 5.299 4.340 -0.000 0.000 0.264 159 L C -0.749 176.184 176.870 0.105 0.000 1.106 159 L CA -0.951 54.020 54.840 0.217 0.000 0.955 159 L CB 1.288 43.556 42.059 0.349 0.000 1.558 159 L HN 0.467 nan 8.230 nan 0.000 0.386 160 A N 0.502 123.421 122.820 0.165 0.000 2.342 160 A HA 0.863 5.183 4.320 -0.000 0.000 0.323 160 A C -1.485 176.136 177.584 0.061 0.000 1.125 160 A CA -0.390 51.712 52.037 0.110 0.000 0.785 160 A CB 1.345 20.446 19.000 0.169 0.000 1.221 160 A HN 0.657 nan 8.150 nan 0.000 0.463 161 L N 1.829 123.078 121.223 0.044 0.000 2.294 161 L HA 0.432 4.772 4.340 -0.000 0.000 0.283 161 L C 0.164 177.092 176.870 0.096 0.000 1.015 161 L CA -0.129 54.721 54.840 0.018 0.000 0.831 161 L CB 1.223 43.256 42.059 -0.043 0.000 1.217 161 L HN 0.720 nan 8.230 nan 0.000 0.420 162 K N 4.035 124.460 120.400 0.043 0.000 2.267 162 K HA 0.505 4.825 4.320 -0.000 0.000 0.282 162 K C -1.195 175.390 176.600 -0.025 0.000 1.078 162 K CA -0.488 55.811 56.287 0.021 0.000 0.903 162 K CB 0.737 33.242 32.500 0.008 0.000 1.111 162 K HN 0.409 nan 8.250 nan 0.000 0.475 163 V N 6.264 126.166 119.914 -0.020 0.000 2.439 163 V HA 0.356 4.475 4.120 -0.000 0.000 0.282 163 V C -0.458 175.497 176.094 -0.232 0.000 1.039 163 V CA -0.826 61.343 62.300 -0.220 0.000 0.913 163 V CB 0.980 32.725 31.823 -0.130 0.000 0.983 163 V HN 0.627 nan 8.190 nan 0.000 0.460 164 L N 5.101 126.111 121.223 -0.356 0.000 2.381 164 L HA 0.537 4.877 4.340 -0.000 0.000 0.274 164 L C -0.617 176.079 176.870 -0.291 0.000 0.988 164 L CA -0.039 54.687 54.840 -0.191 0.000 0.824 164 L CB 1.635 43.600 42.059 -0.158 0.000 1.263 164 L HN 0.401 nan 8.230 nan 0.000 0.410 165 F N 2.742 122.673 119.950 -0.033 0.000 2.444 165 F HA 0.224 4.751 4.527 -0.000 0.000 0.360 165 F C 1.581 177.336 175.800 -0.074 0.000 1.106 165 F CA -0.103 57.872 58.000 -0.042 0.000 1.170 165 F CB 0.890 39.903 39.000 0.022 0.000 1.113 165 F HN 0.520 nan 8.300 nan 0.000 0.521 166 K N 2.584 123.012 120.400 0.047 0.000 2.074 166 K HA -0.266 4.054 4.320 -0.000 0.000 0.209 166 K C 2.218 178.824 176.600 0.009 0.000 1.048 166 K CA 1.622 57.895 56.287 -0.023 0.000 0.926 166 K CB -0.229 32.259 32.500 -0.020 0.000 0.713 166 K HN 0.776 nan 8.250 nan 0.000 0.444 167 A N 1.139 124.006 122.820 0.078 0.000 1.892 167 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 167 A C 2.108 179.723 177.584 0.051 0.000 1.188 167 A CA 1.818 53.887 52.037 0.053 0.000 0.631 167 A CB -0.563 18.470 19.000 0.054 0.000 0.822 167 A HN 0.266 nan 8.150 nan 0.000 0.447 168 Q N -0.535 119.329 119.800 0.107 0.000 2.123 168 Q HA 0.068 4.408 4.340 -0.000 0.000 0.199 168 Q C 2.040 178.105 176.000 0.110 0.000 0.966 168 Q CA 1.029 56.937 55.803 0.175 0.000 0.845 168 Q CB -0.307 28.628 28.738 0.328 0.000 0.907 168 Q HN 0.697 nan 8.270 nan 0.000 0.439 169 L N -0.043 121.091 121.223 -0.147 0.000 1.994 169 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 169 L C 2.723 179.452 176.870 -0.236 0.000 1.071 169 L CA 1.774 56.314 54.840 -0.500 0.000 0.745 169 L CB -0.718 41.015 42.059 -0.543 0.000 0.892 169 L HN 0.410 nan 8.230 nan 0.000 0.431 170 E N 0.641 120.763 120.200 -0.129 0.000 2.072 170 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 170 E C 2.350 178.934 176.600 -0.026 0.000 0.985 170 E CA 1.789 58.145 56.400 -0.073 0.000 0.801 170 E CB -0.868 28.800 29.700 -0.052 0.000 0.750 170 E HN 0.529 nan 8.360 nan 0.000 0.452 171 K N 0.431 120.831 120.400 0.001 0.000 2.032 171 K HA 0.247 4.567 4.320 -0.000 0.000 0.209 171 K C 2.656 179.282 176.600 0.044 0.000 1.048 171 K CA 1.987 58.290 56.287 0.027 0.000 0.927 171 K CB -1.154 31.372 32.500 0.043 0.000 0.712 171 K HN 0.878 nan 8.250 nan 0.000 0.441 172 A N -0.679 122.186 122.820 0.074 0.000 2.066 172 A HA 0.397 4.717 4.320 -0.000 0.000 0.218 172 A C 2.151 179.770 177.584 0.058 0.000 1.157 172 A CA 1.328 53.432 52.037 0.112 0.000 0.670 172 A CB -0.735 18.435 19.000 0.284 0.000 0.804 172 A HN 1.799 nan 8.150 nan 0.000 0.453 173 G N -0.958 107.845 108.800 0.005 0.000 2.272 173 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.280 173 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.280 173 G C 0.484 175.413 174.900 0.048 0.000 1.067 173 G CA 0.754 45.864 45.100 0.016 0.000 0.902 173 G HN 1.743 nan 8.290 nan 0.000 0.500 174 V N -5.242 114.612 119.914 -0.100 0.000 2.988 174 V HA 0.807 4.927 4.120 -0.000 0.000 0.356 174 V C 1.457 177.278 176.094 -0.455 0.000 1.380 174 V CA 1.296 63.399 62.300 -0.327 0.000 1.184 174 V CB -0.224 31.382 31.823 -0.362 0.000 1.204 174 V HN 0.867 nan 8.190 nan 0.000 0.530 175 E N 1.409 121.464 120.200 -0.242 0.000 2.209 175 E HA -0.272 4.078 4.350 -0.000 0.000 0.196 175 E C 1.975 178.444 176.600 -0.218 0.000 0.993 175 E CA 1.870 58.128 56.400 -0.236 0.000 0.819 175 E CB -1.034 28.580 29.700 -0.143 0.000 0.745 175 E HN 1.050 nan 8.360 nan 0.000 0.477 176 H N -0.258 118.712 119.070 -0.167 0.000 2.423 176 H HA -0.034 4.522 4.556 -0.000 0.000 0.297 176 H C 1.931 177.161 175.328 -0.164 0.000 1.075 176 H CA 1.375 57.337 56.048 -0.142 0.000 1.342 176 H CB -0.245 29.450 29.762 -0.112 0.000 1.395 176 H HN 0.547 nan 8.280 nan 0.000 0.530 177 Q N 0.194 119.478 119.800 -0.859 0.000 2.079 177 Q HA -0.071 4.268 4.340 -0.000 0.000 0.200 177 Q C 2.546 178.334 176.000 -0.354 0.000 0.974 177 Q CA 1.128 56.571 55.803 -0.599 0.000 0.840 177 Q CB -0.022 28.270 28.738 -0.744 0.000 0.898 177 Q HN 0.281 nan 8.270 nan 0.000 0.430 178 L N 0.999 122.013 121.223 -0.350 0.000 2.046 178 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 178 L C 2.364 179.100 176.870 -0.224 0.000 1.077 178 L CA 1.725 56.405 54.840 -0.267 0.000 0.747 178 L CB -0.381 41.500 42.059 -0.297 0.000 0.896 178 L HN 0.031 nan 8.230 nan 0.000 0.432 179 R N -1.063 119.312 120.500 -0.208 0.000 2.073 179 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 179 R C 2.463 178.699 176.300 -0.107 0.000 1.134 179 R CA 1.551 57.554 56.100 -0.161 0.000 0.952 179 R CB -0.136 30.099 30.300 -0.108 0.000 0.850 179 R HN 0.201 nan 8.270 nan 0.000 0.433 180 R N 0.256 120.704 120.500 -0.087 0.000 2.083 180 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 180 R C 2.145 178.423 176.300 -0.036 0.000 1.137 180 R CA 1.996 58.069 56.100 -0.044 0.000 0.951 180 R CB -0.202 30.077 30.300 -0.035 0.000 0.851 180 R HN 0.326 nan 8.270 nan 0.000 0.434 181 E N -0.424 119.743 120.200 -0.055 0.000 2.049 181 E HA -0.219 4.131 4.350 -0.000 0.000 0.198 181 E C 1.720 178.302 176.600 -0.029 0.000 1.007 181 E CA 1.883 58.279 56.400 -0.006 0.000 0.809 181 E CB 0.052 29.735 29.700 -0.028 0.000 0.749 181 E HN 0.142 nan 8.360 nan 0.000 0.450 182 V N 0.669 120.544 119.914 -0.066 0.000 2.307 182 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 182 V C 2.673 178.780 176.094 0.021 0.000 1.045 182 V CA 2.499 64.770 62.300 -0.047 0.000 1.024 182 V CB -1.017 30.707 31.823 -0.165 0.000 0.651 182 V HN 0.560 nan 8.190 nan 0.000 0.449 183 E N -0.188 120.016 120.200 0.008 0.000 2.072 183 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 183 E C 1.948 178.574 176.600 0.044 0.000 0.985 183 E CA 1.673 58.101 56.400 0.048 0.000 0.801 183 E CB -0.459 29.240 29.700 -0.001 0.000 0.750 183 E HN 0.661 nan 8.360 nan 0.000 0.452 184 I N -0.246 120.322 120.570 -0.003 0.000 2.235 184 I HA -0.162 4.008 4.170 -0.000 0.000 0.241 184 I C 2.999 179.048 176.117 -0.113 0.000 1.085 184 I CA 1.380 62.658 61.300 -0.037 0.000 1.378 184 I CB -0.066 37.907 38.000 -0.045 0.000 1.076 184 I HN 0.302 nan 8.210 nan 0.000 0.415 185 Q N 0.667 120.332 119.800 -0.224 0.000 2.167 185 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 185 Q C 2.273 178.168 176.000 -0.175 0.000 0.970 185 Q CA 1.892 57.443 55.803 -0.420 0.000 0.855 185 Q CB 0.079 28.576 28.738 -0.401 0.000 0.911 185 Q HN 0.577 nan 8.270 nan 0.000 0.438 186 S N -1.070 114.621 115.700 -0.014 0.000 2.447 186 S HA -0.133 4.337 4.470 -0.000 0.000 0.233 186 S C 1.413 176.014 174.600 0.001 0.000 1.006 186 S CA 0.843 59.055 58.200 0.021 0.000 0.957 186 S CB -0.335 62.922 63.200 0.095 0.000 0.773 186 S HN 0.505 nan 8.310 nan 0.000 0.507 187 H N 0.496 119.562 119.070 -0.007 0.000 2.547 187 H HA 0.355 4.911 4.556 -0.000 0.000 0.272 187 H C 0.284 175.655 175.328 0.072 0.000 0.971 187 H CA -0.071 56.000 56.048 0.039 0.000 1.245 187 H CB 0.180 29.972 29.762 0.050 0.000 1.440 187 H HN 0.350 nan 8.280 nan 0.000 0.540 188 L N 2.225 123.536 121.223 0.145 0.000 2.416 188 L HA 0.145 4.484 4.340 -0.000 0.000 0.272 188 L C 0.333 177.287 176.870 0.140 0.000 1.161 188 L CA 0.171 55.149 54.840 0.231 0.000 0.845 188 L CB 0.465 42.599 42.059 0.124 0.000 1.119 188 L HN -0.052 nan 8.230 nan 0.000 0.464 189 R N 2.489 123.089 120.500 0.166 0.000 2.545 189 R HA 0.408 4.748 4.340 -0.000 0.000 0.289 189 R C -1.479 174.655 176.300 -0.275 0.000 1.327 189 R CA -0.824 55.269 56.100 -0.013 0.000 1.040 189 R CB 1.292 31.629 30.300 0.062 0.000 1.176 189 R HN 0.660 nan 8.270 nan 0.000 0.518 190 H N 2.049 120.894 119.070 -0.374 0.000 3.029 190 H HA 0.296 4.852 4.556 -0.000 0.000 0.358 190 H C -1.808 173.403 175.328 -0.195 0.000 1.129 190 H CA -1.143 54.637 56.048 -0.446 0.000 1.230 190 H CB 2.442 31.757 29.762 -0.745 0.000 1.827 190 H HN 0.145 nan 8.280 nan 0.000 0.530 191 P HA -0.110 nan 4.420 nan 0.000 0.222 191 P C -0.059 177.235 177.300 -0.010 0.000 1.147 191 P CA 1.013 64.008 63.100 -0.174 0.000 0.790 191 P CB 0.456 32.019 31.700 -0.229 0.000 0.780 192 N N -0.293 118.515 118.700 0.179 0.000 2.273 192 N HA 0.219 4.959 4.740 -0.000 0.000 0.231 192 N C 0.189 175.804 175.510 0.175 0.000 1.134 192 N CA 0.013 53.180 53.050 0.195 0.000 0.856 192 N CB 0.922 39.546 38.487 0.228 0.000 1.068 192 N HN 0.285 nan 8.380 nan 0.000 0.510 193 I N 1.192 121.857 120.570 0.159 0.000 2.436 193 I HA 0.209 4.379 4.170 -0.000 0.000 0.289 193 I C -0.317 175.852 176.117 0.086 0.000 1.010 193 I CA -0.998 60.395 61.300 0.154 0.000 1.098 193 I CB 2.391 40.478 38.000 0.145 0.000 1.266 193 I HN -0.185 nan 8.210 nan 0.000 0.434 194 L N 6.355 127.646 121.223 0.114 0.000 2.513 194 L HA 0.161 4.501 4.340 -0.000 0.000 0.272 194 L C 0.470 177.311 176.870 -0.048 0.000 1.187 194 L CA 0.294 55.161 54.840 0.045 0.000 0.895 194 L CB 0.179 42.289 42.059 0.084 0.000 1.147 194 L HN 0.502 nan 8.230 nan 0.000 0.483 195 R N 4.126 124.547 120.500 -0.132 0.000 2.491 195 R HA 0.432 4.772 4.340 -0.000 0.000 0.283 195 R C -1.142 174.904 176.300 -0.423 0.000 1.072 195 R CA 0.012 55.926 56.100 -0.309 0.000 1.048 195 R CB 0.431 30.482 30.300 -0.414 0.000 0.983 195 R HN 0.726 nan 8.270 nan 0.000 0.450 196 L N 5.137 126.148 121.223 -0.353 0.000 2.305 196 L HA 0.322 4.662 4.340 -0.000 0.000 0.284 196 L C -0.580 176.150 176.870 -0.233 0.000 1.013 196 L CA -0.414 54.279 54.840 -0.246 0.000 0.819 196 L CB 1.086 43.092 42.059 -0.088 0.000 1.227 196 L HN 0.868 nan 8.230 nan 0.000 0.417 197 Y N 4.044 124.397 120.300 0.089 0.000 2.503 197 Y HA 0.437 4.987 4.550 -0.000 0.000 0.278 197 Y C 1.399 177.393 175.900 0.156 0.000 1.111 197 Y CA 0.305 58.460 58.100 0.092 0.000 1.270 197 Y CB 0.840 39.332 38.460 0.054 0.000 1.063 197 Y HN 0.734 nan 8.280 nan 0.000 0.548 198 G N -0.745 108.248 108.800 0.322 0.000 2.351 198 G HA2 0.293 4.253 3.960 -0.000 0.000 0.279 198 G HA3 0.293 4.253 3.960 -0.000 0.000 0.279 198 G C -2.159 172.994 174.900 0.422 0.000 1.297 198 G CA -0.421 44.904 45.100 0.376 0.000 0.886 198 G HN 0.091 nan 8.290 nan 0.000 0.493 199 Y N -1.311 119.179 120.300 0.316 0.000 2.656 199 Y HA 0.832 5.382 4.550 -0.000 0.000 0.334 199 Y C -1.108 175.056 175.900 0.440 0.000 1.179 199 Y CA -1.810 56.434 58.100 0.240 0.000 1.050 199 Y CB 1.057 39.591 38.460 0.124 0.000 1.308 199 Y HN 1.547 nan 8.280 nan 0.000 0.456 200 F N -0.756 119.371 119.950 0.295 0.000 2.745 200 F HA 0.892 5.419 4.527 -0.000 0.000 0.316 200 F C -1.357 174.731 175.800 0.481 0.000 1.155 200 F CA -1.189 56.936 58.000 0.209 0.000 0.937 200 F CB 1.659 40.746 39.000 0.144 0.000 1.361 200 F HN 0.909 nan 8.300 nan 0.000 0.472 201 H N -1.750 117.604 119.070 0.474 0.000 3.037 201 H HA 0.741 5.297 4.556 -0.000 0.000 0.355 201 H C -1.851 173.697 175.328 0.367 0.000 1.263 201 H CA -0.712 55.547 56.048 0.352 0.000 1.129 201 H CB 2.073 31.957 29.762 0.202 0.000 1.861 201 H HN 0.746 nan 8.280 nan 0.000 0.546 202 D N 1.127 121.763 120.400 0.393 0.000 2.855 202 D HA 0.454 5.094 4.640 -0.000 0.000 0.231 202 D C 1.330 177.784 176.300 0.257 0.000 1.225 202 D CA -0.291 53.872 54.000 0.272 0.000 1.074 202 D CB -0.082 40.895 40.800 0.294 0.000 1.235 202 D HN 0.640 nan 8.370 nan 0.000 0.635 203 A N -0.910 122.023 122.820 0.188 0.000 1.872 203 A HA 0.010 4.330 4.320 -0.000 0.000 0.214 203 A C 2.049 179.715 177.584 0.136 0.000 1.187 203 A CA 2.411 54.541 52.037 0.153 0.000 0.614 203 A CB -1.027 18.046 19.000 0.122 0.000 0.826 203 A HN 0.551 nan 8.150 nan 0.000 0.442 204 T N -2.139 112.497 114.554 0.136 0.000 3.001 204 T HA 0.310 4.660 4.350 -0.000 0.000 0.251 204 T C 0.454 175.193 174.700 0.066 0.000 1.040 204 T CA -0.096 62.093 62.100 0.148 0.000 0.985 204 T CB -0.063 68.942 68.868 0.230 0.000 1.011 204 T HN 0.418 nan 8.240 nan 0.000 0.509 205 R N -0.003 120.455 120.500 -0.070 0.000 2.771 205 R HA 0.717 5.057 4.340 -0.000 0.000 0.274 205 R C -1.674 174.403 176.300 -0.372 0.000 0.987 205 R CA -0.696 55.163 56.100 -0.401 0.000 0.908 205 R CB 2.608 32.432 30.300 -0.794 0.000 1.213 205 R HN 0.019 nan 8.270 nan 0.000 0.468 206 V N 2.279 121.902 119.914 -0.484 0.000 2.581 206 V HA 0.472 4.592 4.120 -0.000 0.000 0.303 206 V C -1.227 174.508 176.094 -0.598 0.000 1.041 206 V CA -0.752 61.350 62.300 -0.329 0.000 0.907 206 V CB 1.456 33.161 31.823 -0.197 0.000 0.994 206 V HN 0.605 nan 8.190 nan 0.000 0.442 207 Y N 4.035 124.122 120.300 -0.355 0.000 2.326 207 Y HA 0.596 5.145 4.550 -0.000 0.000 0.329 207 Y C -0.485 175.172 175.900 -0.406 0.000 0.973 207 Y CA -0.861 56.902 58.100 -0.563 0.000 1.162 207 Y CB 1.565 39.252 38.460 -1.289 0.000 1.147 207 Y HN 0.358 nan 8.280 nan 0.000 0.456 208 L N 5.005 126.182 121.223 -0.076 0.000 2.276 208 L HA 0.411 4.750 4.340 -0.000 0.000 0.286 208 L C -0.173 176.703 176.870 0.011 0.000 1.061 208 L CA -0.676 54.171 54.840 0.011 0.000 0.807 208 L CB 0.717 42.783 42.059 0.011 0.000 1.177 208 L HN 0.525 nan 8.230 nan 0.000 0.429 209 I N 5.298 125.912 120.570 0.073 0.000 2.301 209 I HA 0.293 4.463 4.170 -0.000 0.000 0.292 209 I C -0.293 175.922 176.117 0.164 0.000 1.046 209 I CA -0.115 61.237 61.300 0.086 0.000 1.282 209 I CB 0.268 38.333 38.000 0.108 0.000 1.409 209 I HN 0.337 nan 8.210 nan 0.000 0.484 210 L N 5.391 126.708 121.223 0.157 0.000 2.333 210 L HA 0.433 4.773 4.340 -0.000 0.000 0.269 210 L C 0.431 177.459 176.870 0.262 0.000 1.010 210 L CA -0.876 54.032 54.840 0.114 0.000 0.818 210 L CB 1.838 43.947 42.059 0.083 0.000 1.306 210 L HN 0.567 nan 8.230 nan 0.000 0.430 211 E N 1.533 121.816 120.200 0.138 0.000 2.529 211 E HA -0.116 4.234 4.350 -0.000 0.000 0.259 211 E C -1.212 175.546 176.600 0.264 0.000 0.966 211 E CA 0.020 56.608 56.400 0.314 0.000 0.937 211 E CB 0.486 30.257 29.700 0.119 0.000 0.923 211 E HN 0.446 nan 8.360 nan 0.000 0.468 212 Y N 3.364 123.754 120.300 0.150 0.000 2.402 212 Y HA 0.320 4.869 4.550 -0.000 0.000 0.333 212 Y C -0.542 175.386 175.900 0.046 0.000 1.076 212 Y CA -0.596 57.548 58.100 0.073 0.000 1.299 212 Y CB 0.694 39.179 38.460 0.042 0.000 1.197 212 Y HN 0.534 nan 8.280 nan 0.000 0.517 213 A N 9.073 131.716 122.820 -0.295 0.000 2.322 213 A HA 0.385 4.705 4.320 -0.000 0.000 0.327 213 A C -2.166 175.048 177.584 -0.616 0.000 1.394 213 A CA -1.707 50.111 52.037 -0.366 0.000 0.921 213 A CB 0.251 19.170 19.000 -0.136 0.000 1.153 213 A HN 0.747 nan 8.150 nan 0.000 0.523 214 P HA -0.068 nan 4.420 nan 0.000 0.221 214 P C 0.783 177.955 177.300 -0.214 0.000 1.150 214 P CA 0.655 63.341 63.100 -0.690 0.000 0.800 214 P CB 0.236 31.648 31.700 -0.479 0.000 0.787 215 L N -1.563 119.562 121.223 -0.164 0.000 2.611 215 L HA 0.343 4.682 4.340 -0.000 0.000 0.229 215 L C 1.427 178.272 176.870 -0.041 0.000 1.137 215 L CA 0.630 55.427 54.840 -0.073 0.000 0.901 215 L CB -1.224 40.796 42.059 -0.064 0.000 1.098 215 L HN 0.102 nan 8.230 nan 0.000 0.456 216 G N -0.514 108.260 108.800 -0.044 0.000 2.584 216 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.229 216 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.229 216 G C 0.092 174.990 174.900 -0.003 0.000 1.320 216 G CA -0.176 44.925 45.100 0.001 0.000 0.891 216 G HN 0.401 nan 8.290 nan 0.000 0.573 217 T N -2.401 112.174 114.554 0.035 0.000 2.934 217 T HA 0.622 4.971 4.350 -0.000 0.000 0.283 217 T C 1.467 176.202 174.700 0.059 0.000 1.005 217 T CA 0.278 62.405 62.100 0.045 0.000 1.041 217 T CB 1.775 70.700 68.868 0.095 0.000 1.042 217 T HN 1.256 nan 8.240 nan 0.000 0.505 218 V N 1.031 120.966 119.914 0.034 0.000 2.515 218 V HA -0.084 4.035 4.120 -0.000 0.000 0.250 218 V C 2.049 178.250 176.094 0.178 0.000 1.058 218 V CA 1.555 63.888 62.300 0.055 0.000 1.064 218 V CB -1.382 30.418 31.823 -0.039 0.000 0.675 218 V HN 0.928 nan 8.190 nan 0.000 0.461 219 Y N 1.195 121.530 120.300 0.059 0.000 2.114 219 Y HA -0.304 4.246 4.550 -0.000 0.000 0.282 219 Y C 2.797 178.736 175.900 0.065 0.000 1.165 219 Y CA 2.292 60.430 58.100 0.063 0.000 1.148 219 Y CB -0.136 38.347 38.460 0.037 0.000 0.972 219 Y HN 0.049 nan 8.280 nan 0.000 0.504 220 R N -0.201 120.438 120.500 0.232 0.000 2.092 220 R HA -0.176 4.164 4.340 -0.000 0.000 0.231 220 R C 2.204 178.549 176.300 0.075 0.000 1.119 220 R CA 1.501 57.682 56.100 0.135 0.000 0.970 220 R CB -0.221 30.168 30.300 0.148 0.000 0.864 220 R HN 0.285 nan 8.270 nan 0.000 0.440 221 E N 0.440 120.711 120.200 0.119 0.000 2.085 221 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 221 E C 1.648 178.401 176.600 0.255 0.000 0.994 221 E CA 1.031 57.539 56.400 0.179 0.000 0.801 221 E CB -0.177 29.645 29.700 0.202 0.000 0.743 221 E HN 0.127 nan 8.360 nan 0.000 0.453 222 L N 0.961 122.270 121.223 0.144 0.000 2.056 222 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 222 L C 2.404 179.205 176.870 -0.114 0.000 1.078 222 L CA 2.122 56.899 54.840 -0.104 0.000 0.749 222 L CB -1.259 40.646 42.059 -0.257 0.000 0.901 222 L HN 0.445 nan 8.230 nan 0.000 0.433 223 Q N -0.834 118.878 119.800 -0.147 0.000 2.230 223 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 223 Q C 2.073 178.047 176.000 -0.043 0.000 0.963 223 Q CA 1.422 57.145 55.803 -0.134 0.000 0.866 223 Q CB -0.254 28.366 28.738 -0.198 0.000 0.931 223 Q HN 0.422 nan 8.270 nan 0.000 0.452 224 K N 0.871 121.272 120.400 0.002 0.000 2.007 224 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 224 K C 1.900 178.518 176.600 0.030 0.000 1.047 224 K CA 1.135 57.437 56.287 0.025 0.000 0.937 224 K CB 0.045 32.572 32.500 0.044 0.000 0.718 224 K HN 0.321 nan 8.250 nan 0.000 0.438 225 L N 0.001 121.264 121.223 0.067 0.000 2.529 225 L HA 0.045 4.385 4.340 -0.000 0.000 0.223 225 L C 1.588 178.473 176.870 0.026 0.000 1.113 225 L CA 0.355 55.243 54.840 0.079 0.000 0.861 225 L CB 0.285 42.469 42.059 0.209 0.000 1.012 225 L HN 0.368 nan 8.230 nan 0.000 0.461 226 S N 0.120 115.806 115.700 -0.023 0.000 1.703 226 S HA -0.274 4.196 4.470 -0.000 0.000 0.232 226 S C 0.376 174.907 174.600 -0.116 0.000 0.865 226 S CA 2.324 60.484 58.200 -0.067 0.000 1.462 226 S CB -0.544 62.625 63.200 -0.051 0.000 1.879 226 S HN 0.684 nan 8.310 nan 0.000 0.532 227 K N -0.764 119.579 120.400 -0.095 0.000 2.579 227 K HA 0.652 4.972 4.320 -0.000 0.000 0.284 227 K C -1.285 175.350 176.600 0.059 0.000 0.990 227 K CA -1.044 55.156 56.287 -0.145 0.000 0.880 227 K CB 0.649 33.106 32.500 -0.072 0.000 1.488 227 K HN 0.094 nan 8.250 nan 0.000 0.425 228 F N 1.522 121.490 119.950 0.031 0.000 2.432 228 F HA 0.254 4.781 4.527 -0.000 0.000 0.329 228 F C 0.493 176.302 175.800 0.015 0.000 1.076 228 F CA -1.157 56.837 58.000 -0.011 0.000 1.018 228 F CB 0.971 39.946 39.000 -0.042 0.000 1.201 228 F HN 0.706 nan 8.300 nan 0.000 0.489 229 D N -0.028 120.474 120.400 0.170 0.000 2.384 229 D HA 0.049 4.689 4.640 -0.000 0.000 0.244 229 D C 0.573 176.952 176.300 0.132 0.000 1.251 229 D CA -0.216 53.845 54.000 0.102 0.000 0.961 229 D CB 0.425 41.235 40.800 0.018 0.000 1.116 229 D HN 0.632 nan 8.370 nan 0.000 0.484 230 E N -0.869 119.411 120.200 0.133 0.000 2.204 230 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 230 E C 1.712 178.257 176.600 -0.092 0.000 0.989 230 E CA 0.894 57.397 56.400 0.171 0.000 0.824 230 E CB 0.026 29.848 29.700 0.205 0.000 0.756 230 E HN 0.397 nan 8.360 nan 0.000 0.477 231 Q N 0.424 120.150 119.800 -0.124 0.000 2.049 231 Q HA -0.084 4.256 4.340 -0.000 0.000 0.198 231 Q C 2.035 177.891 176.000 -0.240 0.000 0.971 231 Q CA 1.155 56.838 55.803 -0.200 0.000 0.833 231 Q CB -0.207 28.432 28.738 -0.165 0.000 0.896 231 Q HN 0.113 nan 8.270 nan 0.000 0.434 232 R N -0.260 120.077 120.500 -0.271 0.000 2.075 232 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 232 R C 1.811 177.806 176.300 -0.507 0.000 1.126 232 R CA 1.704 57.480 56.100 -0.540 0.000 0.963 232 R CB -0.223 29.662 30.300 -0.692 0.000 0.858 232 R HN 0.247 nan 8.270 nan 0.000 0.435 233 T N 0.894 115.406 114.554 -0.069 0.000 2.622 233 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 233 T C 1.863 176.723 174.700 0.267 0.000 1.047 233 T CA 1.670 63.960 62.100 0.316 0.000 1.159 233 T CB -0.468 68.729 68.868 0.548 0.000 0.863 233 T HN 0.477 nan 8.240 nan 0.000 0.422 234 A N 1.164 124.013 122.820 0.047 0.000 1.948 234 A HA -0.184 4.135 4.320 -0.000 0.000 0.220 234 A C 2.546 180.116 177.584 -0.023 0.000 1.177 234 A CA 2.350 54.326 52.037 -0.102 0.000 0.636 234 A CB -1.345 17.330 19.000 -0.543 0.000 0.815 234 A HN 0.518 nan 8.150 nan 0.000 0.449 235 T N -1.270 113.227 114.554 -0.095 0.000 2.777 235 T HA -0.119 4.230 4.350 -0.000 0.000 0.266 235 T C 1.777 176.538 174.700 0.100 0.000 1.040 235 T CA 1.582 63.642 62.100 -0.066 0.000 1.141 235 T CB -0.401 68.354 68.868 -0.189 0.000 0.868 235 T HN 0.510 nan 8.240 nan 0.000 0.444 236 Y N 1.035 121.371 120.300 0.061 0.000 2.242 236 Y HA 0.009 4.559 4.550 -0.000 0.000 0.291 236 Y C 2.384 178.410 175.900 0.209 0.000 1.137 236 Y CA -0.520 57.658 58.100 0.130 0.000 1.181 236 Y CB -0.782 37.776 38.460 0.163 0.000 0.989 236 Y HN 0.161 nan 8.280 nan 0.000 0.527 237 I N -0.524 120.289 120.570 0.404 0.000 2.226 237 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 237 I C 2.179 178.408 176.117 0.187 0.000 1.100 237 I CA 1.533 62.999 61.300 0.278 0.000 1.374 237 I CB -1.657 36.509 38.000 0.276 0.000 1.057 237 I HN 0.161 nan 8.210 nan 0.000 0.413 238 T N 0.727 115.377 114.554 0.159 0.000 2.684 238 T HA -0.200 4.149 4.350 -0.000 0.000 0.267 238 T C 1.794 176.566 174.700 0.120 0.000 1.036 238 T CA 1.527 63.697 62.100 0.117 0.000 1.148 238 T CB -0.248 68.667 68.868 0.079 0.000 0.863 238 T HN 0.411 nan 8.240 nan 0.000 0.436 239 E N 0.610 120.894 120.200 0.140 0.000 2.118 239 E HA -0.083 4.267 4.350 -0.000 0.000 0.195 239 E C 2.229 178.896 176.600 0.111 0.000 0.992 239 E CA 0.851 57.332 56.400 0.135 0.000 0.804 239 E CB -0.296 29.493 29.700 0.148 0.000 0.741 239 E HN 0.389 nan 8.360 nan 0.000 0.458 240 L N 0.407 121.696 121.223 0.110 0.000 2.027 240 L HA -0.165 4.174 4.340 -0.000 0.000 0.206 240 L C 2.519 179.405 176.870 0.026 0.000 1.074 240 L CA 1.079 55.953 54.840 0.058 0.000 0.745 240 L CB -0.329 41.776 42.059 0.076 0.000 0.898 240 L HN 0.142 nan 8.230 nan 0.000 0.433 241 A N -0.188 122.666 122.820 0.057 0.000 1.972 241 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 241 A C 2.028 179.627 177.584 0.024 0.000 1.169 241 A CA 1.720 53.783 52.037 0.043 0.000 0.635 241 A CB -0.500 18.547 19.000 0.077 0.000 0.810 241 A HN 0.444 nan 8.150 nan 0.000 0.446 242 N N 0.534 119.265 118.700 0.052 0.000 2.106 242 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 242 N C 1.963 177.402 175.510 -0.118 0.000 1.029 242 N CA 1.559 54.647 53.050 0.064 0.000 0.848 242 N CB -0.639 37.960 38.487 0.186 0.000 1.007 242 N HN 0.438 nan 8.380 nan 0.000 0.423 243 A N 1.484 124.200 122.820 -0.172 0.000 1.908 243 A HA -0.070 4.249 4.320 -0.000 0.000 0.218 243 A C 2.382 179.842 177.584 -0.206 0.000 1.181 243 A CA 1.020 52.836 52.037 -0.367 0.000 0.627 243 A CB -0.767 18.170 19.000 -0.105 0.000 0.818 243 A HN 0.215 nan 8.150 nan 0.000 0.445 244 L N -0.628 120.491 121.223 -0.173 0.000 2.141 244 L HA -0.122 4.217 4.340 -0.000 0.000 0.209 244 L C 2.811 179.437 176.870 -0.407 0.000 1.094 244 L CA 1.209 55.844 54.840 -0.340 0.000 0.763 244 L CB -0.404 41.448 42.059 -0.344 0.000 0.908 244 L HN 0.325 nan 8.230 nan 0.000 0.437 245 S N -0.832 114.774 115.700 -0.157 0.000 2.368 245 S HA -0.247 4.222 4.470 -0.000 0.000 0.225 245 S C 1.860 176.469 174.600 0.014 0.000 1.030 245 S CA 1.378 59.562 58.200 -0.027 0.000 0.999 245 S CB -0.409 62.821 63.200 0.050 0.000 0.844 245 S HN 0.420 nan 8.310 nan 0.000 0.459 246 Y N 1.486 121.706 120.300 -0.134 0.000 2.145 246 Y HA -0.265 4.285 4.550 -0.000 0.000 0.286 246 Y C 2.605 178.491 175.900 -0.024 0.000 1.145 246 Y CA 1.246 59.300 58.100 -0.078 0.000 1.148 246 Y CB -0.808 37.530 38.460 -0.202 0.000 0.981 246 Y HN 0.262 nan 8.280 nan 0.000 0.507 247 C N 0.161 119.475 119.300 0.024 0.000 2.413 247 C HA -0.236 4.224 4.460 -0.000 0.000 0.277 247 C C 2.521 177.558 174.990 0.078 0.000 1.228 247 C CA 1.827 60.869 59.018 0.039 0.000 1.731 247 C CB -1.627 26.178 27.740 0.108 0.000 2.042 247 C HN 0.665 nan 8.230 nan 0.000 0.468 248 H N 0.658 119.753 119.070 0.041 0.000 2.457 248 H HA -0.115 4.441 4.556 -0.000 0.000 0.294 248 H C 2.436 177.772 175.328 0.013 0.000 1.064 248 H CA 1.248 57.320 56.048 0.039 0.000 1.330 248 H CB -0.050 29.742 29.762 0.051 0.000 1.395 248 H HN 0.622 nan 8.280 nan 0.000 0.541 249 S N 1.322 117.075 115.700 0.087 0.000 2.399 249 S HA -0.145 4.325 4.470 -0.000 0.000 0.231 249 S C 1.590 176.189 174.600 -0.001 0.000 1.022 249 S CA 1.058 59.272 58.200 0.023 0.000 0.983 249 S CB -0.069 63.110 63.200 -0.035 0.000 0.803 249 S HN 0.365 nan 8.310 nan 0.000 0.480 250 K N 0.413 120.801 120.400 -0.020 0.000 2.410 250 K HA 0.316 4.636 4.320 -0.000 0.000 0.200 250 K C 0.039 176.709 176.600 0.116 0.000 1.023 250 K CA -0.308 55.989 56.287 0.018 0.000 1.149 250 K CB 0.177 32.659 32.500 -0.030 0.000 0.859 250 K HN 0.076 nan 8.250 nan 0.000 0.514 251 R N -0.291 120.281 120.500 0.119 0.000 3.863 251 R HA -0.152 4.188 4.340 -0.000 0.000 0.313 251 R C -0.594 175.801 176.300 0.159 0.000 1.202 251 R CA 0.449 56.631 56.100 0.136 0.000 0.852 251 R CB -2.702 27.669 30.300 0.120 0.000 1.292 251 R HN 0.043 nan 8.270 nan 0.000 0.519 252 V N 3.095 123.100 119.914 0.151 0.000 2.432 252 V HA 0.286 4.405 4.120 -0.000 0.000 0.271 252 V C 1.114 177.344 176.094 0.226 0.000 1.046 252 V CA -0.288 62.061 62.300 0.082 0.000 0.945 252 V CB 1.184 33.046 31.823 0.064 0.000 0.992 252 V HN 0.218 nan 8.190 nan 0.000 0.471 253 I N 1.924 122.594 120.570 0.167 0.000 2.412 253 I HA 0.486 4.656 4.170 -0.000 0.000 0.296 253 I C 1.008 177.238 176.117 0.188 0.000 0.987 253 I CA -0.553 60.883 61.300 0.227 0.000 1.180 253 I CB 1.482 39.568 38.000 0.144 0.000 1.340 253 I HN 0.605 nan 8.210 nan 0.000 0.455 254 H N 6.837 125.958 119.070 0.085 0.000 2.355 254 H HA 0.116 4.671 4.556 -0.000 0.000 0.303 254 H C 0.829 176.147 175.328 -0.017 0.000 1.061 254 H CA 1.705 57.711 56.048 -0.069 0.000 1.368 254 H CB 0.444 30.069 29.762 -0.228 0.000 1.412 254 H HN 0.839 nan 8.280 nan 0.000 0.523 255 R N -0.498 120.128 120.500 0.211 0.000 3.922 255 R HA -0.186 4.153 4.340 -0.000 0.000 0.447 255 R C -0.473 175.843 176.300 0.026 0.000 1.035 255 R CA 1.253 57.399 56.100 0.077 0.000 1.289 255 R CB -1.704 28.628 30.300 0.054 0.000 1.906 255 R HN 0.347 nan 8.270 nan 0.000 0.540 256 D N 0.310 120.885 120.400 0.291 0.000 2.940 256 D HA 0.277 4.916 4.640 -0.000 0.000 0.366 256 D C -0.521 175.819 176.300 0.068 0.000 1.446 256 D CA -0.287 53.790 54.000 0.127 0.000 0.780 256 D CB 0.323 41.214 40.800 0.151 0.000 1.206 256 D HN 0.163 nan 8.370 nan 0.000 0.454 257 I N 2.542 123.028 120.570 -0.139 0.000 2.483 257 I HA 0.122 4.292 4.170 -0.000 0.000 0.291 257 I C 0.472 176.385 176.117 -0.339 0.000 1.112 257 I CA 0.497 61.581 61.300 -0.360 0.000 1.350 257 I CB 0.001 37.819 38.000 -0.304 0.000 1.419 257 I HN 0.037 nan 8.210 nan 0.000 0.523 258 K N 5.585 125.739 120.400 -0.409 0.000 2.555 258 K HA 0.505 4.825 4.320 -0.000 0.000 0.279 258 K C -2.864 173.525 176.600 -0.352 0.000 0.986 258 K CA -1.690 54.165 56.287 -0.721 0.000 0.880 258 K CB 1.453 33.365 32.500 -0.981 0.000 1.474 258 K HN -0.131 nan 8.250 nan 0.000 0.433 259 P HA -0.250 nan 4.420 nan 0.000 0.217 259 P C 0.725 178.071 177.300 0.077 0.000 1.148 259 P CA 1.439 64.578 63.100 0.065 0.000 0.828 259 P CB 0.101 31.948 31.700 0.244 0.000 0.783 260 E N -1.322 118.880 120.200 0.003 0.000 2.418 260 E HA -0.088 4.262 4.350 -0.000 0.000 0.197 260 E C 0.584 177.151 176.600 -0.055 0.000 1.026 260 E CA 0.870 57.226 56.400 -0.073 0.000 0.862 260 E CB -0.824 28.727 29.700 -0.249 0.000 0.799 260 E HN 0.303 nan 8.360 nan 0.000 0.518 261 N N 0.595 119.259 118.700 -0.059 0.000 2.214 261 N HA 0.223 4.962 4.740 -0.000 0.000 0.214 261 N C -0.450 175.033 175.510 -0.045 0.000 1.132 261 N CA 0.066 53.097 53.050 -0.032 0.000 0.856 261 N CB 0.894 39.371 38.487 -0.016 0.000 1.020 261 N HN 0.153 nan 8.380 nan 0.000 0.509 262 L N 1.471 122.666 121.223 -0.046 0.000 2.319 262 L HA 0.508 4.847 4.340 -0.000 0.000 0.281 262 L C -0.337 176.500 176.870 -0.055 0.000 1.005 262 L CA -0.442 54.362 54.840 -0.059 0.000 0.828 262 L CB 1.592 43.615 42.059 -0.060 0.000 1.227 262 L HN -0.241 nan 8.230 nan 0.000 0.415 263 L N 3.886 125.077 121.223 -0.053 0.000 2.313 263 L HA 0.647 4.987 4.340 -0.000 0.000 0.268 263 L C -0.606 176.211 176.870 -0.088 0.000 1.010 263 L CA -0.904 53.905 54.840 -0.052 0.000 0.814 263 L CB 2.141 44.186 42.059 -0.023 0.000 1.304 263 L HN 0.441 nan 8.230 nan 0.000 0.441 264 L N 0.640 121.810 121.223 -0.089 0.000 2.333 264 L HA 0.552 4.892 4.340 -0.000 0.000 0.280 264 L C 0.512 177.320 176.870 -0.102 0.000 1.004 264 L CA -0.462 54.322 54.840 -0.094 0.000 0.820 264 L CB 1.732 43.741 42.059 -0.083 0.000 1.247 264 L HN 0.691 nan 8.230 nan 0.000 0.416 265 G N 0.513 109.262 108.800 -0.084 0.000 2.588 265 G HA2 0.216 4.176 3.960 -0.000 0.000 0.278 265 G HA3 0.216 4.176 3.960 -0.000 0.000 0.278 265 G C 0.954 175.796 174.900 -0.097 0.000 1.307 265 G CA 0.159 45.200 45.100 -0.099 0.000 1.016 265 G HN 0.706 nan 8.290 nan 0.000 0.503 266 S N -1.156 114.486 115.700 -0.097 0.000 2.447 266 S HA 0.048 4.517 4.470 -0.000 0.000 0.233 266 S C 1.968 176.538 174.600 -0.051 0.000 1.006 266 S CA 1.066 59.218 58.200 -0.080 0.000 0.957 266 S CB -0.004 63.154 63.200 -0.069 0.000 0.773 266 S HN 0.930 nan 8.310 nan 0.000 0.507 267 A N 0.690 123.485 122.820 -0.042 0.000 2.307 267 A HA 0.610 4.930 4.320 -0.000 0.000 0.218 267 A C 1.663 179.231 177.584 -0.027 0.000 1.228 267 A CA 0.304 52.322 52.037 -0.032 0.000 0.857 267 A CB -1.054 17.930 19.000 -0.026 0.000 0.897 267 A HN 1.362 nan 8.150 nan 0.000 0.495 268 G N 0.334 109.118 108.800 -0.027 0.000 2.148 268 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 268 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 268 G C 0.011 174.933 174.900 0.036 0.000 0.981 268 G CA 0.289 45.386 45.100 -0.005 0.000 0.670 268 G HN 0.924 nan 8.290 nan 0.000 0.528 269 E N 0.686 120.894 120.200 0.013 0.000 2.354 269 E HA 0.422 4.772 4.350 -0.000 0.000 0.269 269 E C 0.378 176.981 176.600 0.004 0.000 1.036 269 E CA -0.737 55.683 56.400 0.033 0.000 0.876 269 E CB 1.723 31.431 29.700 0.014 0.000 1.009 269 E HN 0.597 nan 8.360 nan 0.000 0.416 270 L N 1.900 123.130 121.223 0.012 0.000 2.371 270 L HA 0.316 4.656 4.340 -0.000 0.000 0.272 270 L C -0.344 176.515 176.870 -0.018 0.000 1.124 270 L CA -0.324 54.471 54.840 -0.076 0.000 0.816 270 L CB 0.520 42.510 42.059 -0.115 0.000 1.129 270 L HN 0.515 nan 8.230 nan 0.000 0.448 271 K N 5.796 126.178 120.400 -0.030 0.000 2.541 271 K HA 0.353 4.673 4.320 -0.000 0.000 0.250 271 K C -1.049 175.569 176.600 0.030 0.000 0.950 271 K CA -0.678 55.622 56.287 0.021 0.000 0.805 271 K CB 2.332 34.843 32.500 0.019 0.000 1.166 271 K HN 0.547 nan 8.250 nan 0.000 0.430 272 I N 2.821 123.431 120.570 0.067 0.000 2.556 272 I HA 0.208 4.378 4.170 -0.000 0.000 0.284 272 I C -0.427 175.829 176.117 0.232 0.000 1.114 272 I CA 0.580 61.915 61.300 0.058 0.000 1.418 272 I CB 0.536 38.534 38.000 -0.003 0.000 1.394 272 I HN 0.777 nan 8.210 nan 0.000 0.552 273 A N 4.843 127.771 122.820 0.179 0.000 2.483 273 A HA 0.589 4.908 4.320 -0.000 0.000 0.286 273 A C -0.284 177.471 177.584 0.284 0.000 1.207 273 A CA -0.293 51.915 52.037 0.286 0.000 0.764 273 A CB 0.795 19.886 19.000 0.152 0.000 1.341 273 A HN 0.751 nan 8.150 nan 0.000 0.428 274 D N -1.753 118.821 120.400 0.290 0.000 3.187 274 D HA -0.144 4.496 4.640 -0.000 0.000 0.244 274 D C -0.762 175.580 176.300 0.071 0.000 1.114 274 D CA 0.580 54.693 54.000 0.187 0.000 0.920 274 D CB -1.366 39.512 40.800 0.129 0.000 0.970 274 D HN 0.407 nan 8.370 nan 0.000 0.418 275 F N 0.000 119.922 119.950 -0.047 0.000 2.663 275 F HA 0.345 4.872 4.527 -0.000 0.000 0.299 275 F C 2.294 177.993 175.800 -0.168 0.000 1.143 275 F CA 0.370 58.256 58.000 -0.190 0.000 1.387 275 F CB 0.302 39.243 39.000 -0.099 0.000 1.019 275 F HN 0.342 nan 8.300 nan 0.000 0.523 276 G N -0.809 107.979 108.800 -0.020 0.000 2.448 276 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 276 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 276 G C 1.254 176.012 174.900 -0.236 0.000 1.127 276 G CA 0.319 45.336 45.100 -0.138 0.000 0.766 276 G HN 0.513 nan 8.290 nan 0.000 0.552 277 W N 1.634 122.849 121.300 -0.142 0.000 3.290 277 W HA 0.304 4.964 4.660 -0.000 0.000 0.287 277 W C 1.538 177.991 176.519 -0.111 0.000 1.288 277 W CA 0.053 57.335 57.345 -0.104 0.000 1.725 277 W CB 0.365 29.770 29.460 -0.091 0.000 1.103 277 W HN 0.136 nan 8.180 nan 0.000 0.670 278 S N 0.393 116.104 115.700 0.017 0.000 2.593 278 S HA 0.507 4.977 4.470 -0.000 0.000 0.269 278 S C -0.466 174.158 174.600 0.040 0.000 1.334 278 S CA -0.618 57.588 58.200 0.010 0.000 1.015 278 S CB 1.957 65.186 63.200 0.047 0.000 0.912 278 S HN -0.048 nan 8.310 nan 0.000 0.541 279 V N 1.236 121.157 119.914 0.013 0.000 3.242 279 V HA 0.385 4.504 4.120 -0.000 0.000 0.298 279 V C -1.726 174.306 176.094 -0.103 0.000 1.352 279 V CA -0.956 61.337 62.300 -0.013 0.000 1.052 279 V CB 2.159 34.040 31.823 0.097 0.000 1.101 279 V HN 1.128 nan 8.190 nan 0.000 0.446 280 H N 2.454 121.559 119.070 0.057 0.000 2.610 280 H HA 0.719 5.275 4.556 -0.000 0.000 0.336 280 H C 0.615 175.952 175.328 0.015 0.000 1.087 280 H CA 0.695 56.766 56.048 0.039 0.000 1.405 280 H CB 1.460 31.231 29.762 0.016 0.000 1.460 280 H HN 0.993 nan 8.280 nan 0.000 0.538 281 A N 4.194 127.081 122.820 0.112 0.000 2.292 281 A HA 0.294 4.613 4.320 -0.000 0.000 0.265 281 A C -1.882 175.708 177.584 0.010 0.000 1.133 281 A CA -1.312 50.742 52.037 0.029 0.000 0.807 281 A CB -0.718 18.286 19.000 0.006 0.000 1.102 281 A HN 0.704 nan 8.150 nan 0.000 0.502 282 P HA -0.125 nan 4.420 nan 0.000 0.253 282 P C -0.397 176.827 177.300 -0.127 0.000 1.073 282 P CA 1.296 64.344 63.100 -0.086 0.000 0.754 282 P CB -0.153 31.513 31.700 -0.057 0.000 0.642 283 S N 1.181 116.708 115.700 -0.288 0.000 2.570 283 S HA 0.607 5.077 4.470 -0.000 0.000 0.270 283 S C -0.422 173.887 174.600 -0.486 0.000 1.149 283 S CA -0.439 57.578 58.200 -0.305 0.000 0.837 283 S CB 1.745 64.829 63.200 -0.193 0.000 1.124 283 S HN 0.333 nan 8.310 nan 0.000 0.465 284 S N 0.736 116.324 115.700 -0.186 0.000 2.718 284 S HA 0.722 5.192 4.470 -0.000 0.000 0.292 284 S C -0.189 174.505 174.600 0.157 0.000 1.125 284 S CA -0.685 57.495 58.200 -0.032 0.000 1.013 284 S CB 1.008 64.213 63.200 0.009 0.000 1.192 284 S HN 0.736 nan 8.310 nan 0.000 0.535 289 L N 1.354 122.746 121.223 0.282 0.000 2.452 289 L HA 0.406 4.746 4.340 -0.000 0.000 0.267 289 L C 0.810 177.910 176.870 0.383 0.000 1.188 289 L CA 0.121 55.118 54.840 0.261 0.000 0.821 289 L CB 0.537 42.695 42.059 0.164 0.000 1.102 289 L HN 0.928 nan 8.230 nan 0.000 0.470 290 C N 1.072 120.531 119.300 0.265 0.000 2.536 290 C HA 0.852 5.311 4.460 -0.000 0.000 0.385 290 C C 1.080 176.198 174.990 0.214 0.000 2.253 290 C CA 0.138 59.284 59.018 0.213 0.000 1.823 290 C CB 1.188 29.001 27.740 0.121 0.000 2.000 290 C HN 1.009 nan 8.230 nan 0.000 0.444 291 G N -0.589 108.314 108.800 0.172 0.000 3.321 291 G HA2 0.417 4.377 3.960 -0.000 0.000 0.169 291 G HA3 0.417 4.377 3.960 -0.000 0.000 0.169 291 G C -0.396 174.617 174.900 0.188 0.000 1.153 291 G CA 0.256 45.455 45.100 0.165 0.000 1.007 291 G HN 0.710 nan 8.290 nan 0.000 0.668 292 T N 0.920 115.554 114.554 0.134 0.000 2.902 292 T HA 0.193 4.542 4.350 -0.000 0.000 0.301 292 T C 1.026 175.754 174.700 0.046 0.000 1.012 292 T CA -0.178 61.991 62.100 0.115 0.000 1.151 292 T CB 0.218 69.165 68.868 0.131 0.000 0.946 292 T HN 0.170 nan 8.240 nan 0.000 0.542 293 L N 4.353 125.544 121.223 -0.053 0.000 2.558 293 L HA 0.194 4.534 4.340 -0.000 0.000 0.225 293 L C 2.182 178.980 176.870 -0.120 0.000 1.128 293 L CA 0.876 55.624 54.840 -0.155 0.000 0.868 293 L CB -0.569 41.285 42.059 -0.341 0.000 1.006 293 L HN 0.724 nan 8.230 nan 0.000 0.454 294 D N -0.573 119.762 120.400 -0.108 0.000 2.190 294 D HA -0.245 4.395 4.640 -0.000 0.000 0.200 294 D C 1.227 177.311 176.300 -0.360 0.000 0.992 294 D CA 1.672 55.506 54.000 -0.277 0.000 0.854 294 D CB 0.098 40.608 40.800 -0.483 0.000 0.936 294 D HN 0.413 nan 8.370 nan 0.000 0.462 295 Y N -0.281 120.041 120.300 0.037 0.000 2.485 295 Y HA 0.283 4.832 4.550 -0.000 0.000 0.260 295 Y C 0.698 176.663 175.900 0.108 0.000 1.173 295 Y CA -0.230 57.913 58.100 0.070 0.000 1.252 295 Y CB 0.402 38.862 38.460 0.000 0.000 1.123 295 Y HN -0.216 nan 8.280 nan 0.000 0.524 296 L N 3.364 124.629 121.223 0.070 0.000 2.322 296 L HA 0.431 4.771 4.340 -0.000 0.000 0.279 296 L C -2.313 174.248 176.870 -0.514 0.000 1.036 296 L CA -2.219 52.512 54.840 -0.182 0.000 0.807 296 L CB 1.604 43.494 42.059 -0.282 0.000 1.226 296 L HN -0.175 nan 8.230 nan 0.000 0.433 297 P HA 0.216 nan 4.420 nan 0.000 0.276 297 P C -2.416 174.191 177.300 -1.154 0.000 1.252 297 P CA -1.668 60.354 63.100 -1.797 0.000 0.802 297 P CB 0.514 31.422 31.700 -1.319 0.000 1.035 298 P HA -0.215 nan 4.420 nan 0.000 0.215 298 P C 1.654 178.588 177.300 -0.610 0.000 1.157 298 P CA 1.803 64.381 63.100 -0.870 0.000 0.874 298 P CB -0.237 30.854 31.700 -1.016 0.000 0.790 299 E N -0.173 119.688 120.200 -0.564 0.000 2.118 299 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 299 E C 1.994 178.415 176.600 -0.298 0.000 0.992 299 E CA 1.383 57.584 56.400 -0.332 0.000 0.804 299 E CB -1.228 28.332 29.700 -0.233 0.000 0.741 299 E HN 0.227 nan 8.360 nan 0.000 0.458 300 M N 1.986 121.315 119.600 -0.451 0.000 2.077 300 M HA -0.057 4.422 4.480 -0.000 0.000 0.261 300 M C 2.577 178.692 176.300 -0.308 0.000 1.070 300 M CA 1.664 56.676 55.300 -0.480 0.000 1.125 300 M CB -0.297 31.955 32.600 -0.579 0.000 1.339 300 M HN 0.287 nan 8.290 nan 0.000 0.409 301 I N -1.926 118.444 120.570 -0.333 0.000 2.226 301 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 301 I C 1.350 177.452 176.117 -0.026 0.000 1.100 301 I CA 1.743 62.927 61.300 -0.193 0.000 1.374 301 I CB -0.994 36.820 38.000 -0.310 0.000 1.057 301 I HN 0.319 nan 8.210 nan 0.000 0.413 302 E N 1.387 121.533 120.200 -0.090 0.000 2.478 302 E HA 0.063 4.413 4.350 -0.000 0.000 0.198 302 E C 1.418 178.032 176.600 0.024 0.000 1.046 302 E CA 0.625 57.038 56.400 0.021 0.000 0.870 302 E CB -0.101 29.579 29.700 -0.035 0.000 0.818 302 E HN 0.815 nan 8.360 nan 0.000 0.527 303 G N 1.789 110.590 108.800 0.002 0.000 2.160 303 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.251 303 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.251 303 G C 0.083 175.018 174.900 0.058 0.000 1.008 303 G CA 0.258 45.385 45.100 0.045 0.000 0.724 303 G HN 0.161 nan 8.290 nan 0.000 0.514 304 R N -1.142 119.384 120.500 0.042 0.000 2.649 304 R HA 0.606 4.946 4.340 -0.000 0.000 0.270 304 R C 0.975 177.345 176.300 0.117 0.000 1.105 304 R CA -0.817 55.312 56.100 0.050 0.000 1.193 304 R CB 0.185 30.490 30.300 0.008 0.000 1.120 304 R HN 0.177 nan 8.270 nan 0.000 0.561 305 M N 2.599 122.223 119.600 0.041 0.000 2.245 305 M HA 0.078 4.558 4.480 -0.000 0.000 0.344 305 M C 0.090 176.392 176.300 0.003 0.000 1.170 305 M CA 0.464 55.742 55.300 -0.036 0.000 1.135 305 M CB 0.133 32.700 32.600 -0.056 0.000 1.574 305 M HN 0.647 nan 8.290 nan 0.000 0.452 306 H N -0.170 118.876 119.070 -0.041 0.000 2.990 306 H HA 0.754 5.310 4.556 -0.000 0.000 0.336 306 H C -1.475 173.827 175.328 -0.044 0.000 1.306 306 H CA -0.888 55.125 56.048 -0.059 0.000 1.118 306 H CB 1.518 31.228 29.762 -0.086 0.000 1.856 306 H HN 0.578 nan 8.280 nan 0.000 0.538 307 D N 0.010 120.450 120.400 0.066 0.000 3.225 307 D HA 0.082 4.722 4.640 -0.000 0.000 0.294 307 D C 0.584 176.869 176.300 -0.026 0.000 1.306 307 D CA -0.570 53.426 54.000 -0.008 0.000 1.019 307 D CB 0.280 41.055 40.800 -0.040 0.000 1.344 307 D HN 0.460 nan 8.370 nan 0.000 0.615 308 E N -0.483 119.627 120.200 -0.150 0.000 2.209 308 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 308 E C 1.473 177.920 176.600 -0.254 0.000 0.993 308 E CA 1.059 57.212 56.400 -0.412 0.000 0.819 308 E CB -0.042 29.248 29.700 -0.683 0.000 0.745 308 E HN 0.225 nan 8.360 nan 0.000 0.477 309 K N 0.218 120.560 120.400 -0.097 0.000 2.360 309 K HA -0.056 4.264 4.320 -0.000 0.000 0.201 309 K C 1.897 178.517 176.600 0.033 0.000 1.046 309 K CA 0.360 56.642 56.287 -0.008 0.000 0.945 309 K CB -0.370 32.135 32.500 0.008 0.000 0.750 309 K HN 0.113 nan 8.250 nan 0.000 0.464 310 V N 2.100 122.018 119.914 0.007 0.000 2.287 310 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 310 V C 1.627 177.773 176.094 0.087 0.000 1.053 310 V CA 2.027 64.321 62.300 -0.009 0.000 1.027 310 V CB -0.328 31.465 31.823 -0.050 0.000 0.646 310 V HN 0.276 nan 8.190 nan 0.000 0.447 311 D N -0.414 120.063 120.400 0.129 0.000 2.219 311 D HA -0.089 4.551 4.640 -0.000 0.000 0.205 311 D C 2.089 178.492 176.300 0.171 0.000 0.970 311 D CA 0.688 54.793 54.000 0.176 0.000 0.851 311 D CB -0.084 40.895 40.800 0.299 0.000 0.943 311 D HN 0.233 nan 8.370 nan 0.000 0.488 312 L N 0.190 121.520 121.223 0.178 0.000 2.056 312 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 312 L C 2.309 179.268 176.870 0.149 0.000 1.078 312 L CA 1.087 56.016 54.840 0.149 0.000 0.749 312 L CB -1.158 40.982 42.059 0.135 0.000 0.901 312 L HN 0.340 nan 8.230 nan 0.000 0.433 313 W N 1.063 122.350 121.300 -0.023 0.000 2.335 313 W HA -0.227 4.433 4.660 -0.000 0.000 0.311 313 W C 2.417 178.910 176.519 -0.045 0.000 1.213 313 W CA 1.799 59.114 57.345 -0.049 0.000 1.274 313 W CB -0.353 29.055 29.460 -0.086 0.000 1.148 313 W HN 0.130 nan 8.180 nan 0.000 0.498 314 S N 1.451 117.322 115.700 0.285 0.000 2.383 314 S HA -0.242 4.228 4.470 -0.000 0.000 0.229 314 S C 1.729 176.327 174.600 -0.004 0.000 1.030 314 S CA 1.588 59.886 58.200 0.164 0.000 1.002 314 S CB -0.866 62.420 63.200 0.143 0.000 0.829 314 S HN 0.204 nan 8.310 nan 0.000 0.467 315 L N 1.877 123.090 121.223 -0.016 0.000 2.079 315 L HA -0.057 4.282 4.340 -0.000 0.000 0.210 315 L C 2.323 179.113 176.870 -0.134 0.000 1.081 315 L CA 1.898 56.703 54.840 -0.059 0.000 0.752 315 L CB -1.393 40.665 42.059 -0.002 0.000 0.896 315 L HN 0.346 nan 8.230 nan 0.000 0.433 316 G N -1.686 106.997 108.800 -0.194 0.000 2.404 316 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.215 316 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.215 316 G C 1.585 176.256 174.900 -0.381 0.000 1.174 316 G CA 0.943 45.859 45.100 -0.307 0.000 0.780 316 G HN 0.300 nan 8.290 nan 0.000 0.537 317 V N 1.000 120.657 119.914 -0.428 0.000 2.332 317 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 317 V C 2.915 178.874 176.094 -0.225 0.000 1.055 317 V CA 1.505 63.575 62.300 -0.382 0.000 1.038 317 V CB -0.460 31.222 31.823 -0.235 0.000 0.651 317 V HN 0.329 nan 8.190 nan 0.000 0.450 318 L N -0.911 120.181 121.223 -0.217 0.000 2.093 318 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 318 L C 2.662 179.120 176.870 -0.687 0.000 1.085 318 L CA 1.560 56.104 54.840 -0.494 0.000 0.755 318 L CB -0.628 41.076 42.059 -0.592 0.000 0.904 318 L HN 0.475 nan 8.230 nan 0.000 0.435 319 C N -0.826 118.264 119.300 -0.349 0.000 2.429 319 C HA -0.250 4.210 4.460 -0.000 0.000 0.277 319 C C 2.829 177.780 174.990 -0.065 0.000 1.262 319 C CA 0.706 59.635 59.018 -0.148 0.000 1.733 319 C CB -0.618 27.073 27.740 -0.081 0.000 2.010 319 C HN 0.590 nan 8.230 nan 0.000 0.483 320 Y N 1.579 121.737 120.300 -0.237 0.000 2.114 320 Y HA -0.162 4.388 4.550 -0.000 0.000 0.284 320 Y C 2.458 178.285 175.900 -0.122 0.000 1.143 320 Y CA 2.481 60.467 58.100 -0.190 0.000 1.135 320 Y CB -0.758 37.484 38.460 -0.363 0.000 0.980 320 Y HN 0.483 nan 8.280 nan 0.000 0.499 321 E N -0.712 119.556 120.200 0.113 0.000 2.077 321 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 321 E C 2.014 178.686 176.600 0.119 0.000 0.989 321 E CA 1.442 57.906 56.400 0.107 0.000 0.800 321 E CB -0.326 29.431 29.700 0.095 0.000 0.746 321 E HN 0.425 nan 8.360 nan 0.000 0.452 322 F N 0.794 120.726 119.950 -0.031 0.000 2.134 322 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 322 F C 2.205 177.955 175.800 -0.082 0.000 1.097 322 F CA 0.904 58.830 58.000 -0.124 0.000 1.264 322 F CB -0.864 38.265 39.000 0.216 0.000 1.001 322 F HN 0.106 nan 8.300 nan 0.000 0.479 323 L N -1.218 120.125 121.223 0.200 0.000 2.156 323 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 323 L C 2.102 179.060 176.870 0.147 0.000 1.095 323 L CA 0.611 55.544 54.840 0.156 0.000 0.770 323 L CB -0.449 41.649 42.059 0.065 0.000 0.914 323 L HN -0.067 nan 8.230 nan 0.000 0.439 324 V N -1.344 118.565 119.914 -0.009 0.000 3.085 324 V HA 0.268 4.388 4.120 -0.000 0.000 0.245 324 V C 1.632 177.770 176.094 0.074 0.000 1.114 324 V CA 1.040 63.356 62.300 0.027 0.000 1.108 324 V CB 0.428 32.009 31.823 -0.404 0.000 0.798 324 V HN 0.596 nan 8.190 nan 0.000 0.471 325 G N 1.336 110.141 108.800 0.009 0.000 2.213 325 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.226 325 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.226 325 G C 0.221 175.125 174.900 0.007 0.000 0.992 325 G CA 0.305 45.391 45.100 -0.023 0.000 0.632 325 G HN 0.718 nan 8.290 nan 0.000 0.511 326 K N -0.031 120.406 120.400 0.060 0.000 2.508 326 K HA 0.706 5.026 4.320 -0.000 0.000 0.260 326 K C -3.353 173.300 176.600 0.089 0.000 0.949 326 K CA -2.158 54.166 56.287 0.061 0.000 0.834 326 K CB 3.336 35.865 32.500 0.049 0.000 1.365 326 K HN 0.020 nan 8.250 nan 0.000 0.437 327 P HA 0.102 nan 4.420 nan 0.000 0.271 327 P C -2.037 174.975 177.300 -0.480 0.000 1.218 327 P CA -1.305 61.647 63.100 -0.248 0.000 0.780 327 P CB 0.486 31.933 31.700 -0.422 0.000 0.901 328 P HA -0.048 nan 4.420 nan 0.000 0.226 328 P C 0.442 177.071 177.300 -1.118 0.000 1.153 328 P CA 1.376 63.499 63.100 -1.629 0.000 0.777 328 P CB -0.130 30.046 31.700 -2.540 0.000 0.794 329 F N -0.676 119.042 119.950 -0.388 0.000 2.661 329 F HA 0.296 4.823 4.527 -0.000 0.000 0.306 329 F C 1.055 176.750 175.800 -0.176 0.000 1.094 329 F CA -1.300 56.561 58.000 -0.233 0.000 1.254 329 F CB -0.548 38.333 39.000 -0.197 0.000 1.040 329 F HN -0.156 nan 8.300 nan 0.000 0.562 330 E N 1.926 122.070 120.200 -0.093 0.000 2.653 330 E HA 0.276 4.626 4.350 -0.000 0.000 0.264 330 E C -0.201 176.392 176.600 -0.012 0.000 0.949 330 E CA 0.328 56.695 56.400 -0.054 0.000 0.953 330 E CB 0.520 30.183 29.700 -0.062 0.000 0.925 330 E HN 0.320 nan 8.360 nan 0.000 0.475 331 A N 4.195 127.020 122.820 0.007 0.000 2.610 331 A HA 0.254 4.573 4.320 -0.000 0.000 0.291 331 A C -0.046 177.557 177.584 0.031 0.000 1.086 331 A CA -0.733 51.317 52.037 0.021 0.000 0.677 331 A CB 1.244 20.262 19.000 0.029 0.000 1.278 331 A HN 0.729 nan 8.150 nan 0.000 0.414 332 N N -0.060 118.661 118.700 0.034 0.000 2.467 332 N HA 0.040 4.779 4.740 -0.000 0.000 0.184 332 N C -0.311 175.232 175.510 0.054 0.000 1.106 332 N CA 1.017 54.091 53.050 0.040 0.000 0.892 332 N CB 0.389 38.895 38.487 0.032 0.000 0.969 332 N HN 0.616 nan 8.380 nan 0.000 0.454 333 T N -0.921 113.672 114.554 0.064 0.000 2.900 333 T HA 0.132 4.482 4.350 -0.000 0.000 0.295 333 T C 0.532 175.313 174.700 0.135 0.000 1.044 333 T CA -0.633 61.524 62.100 0.094 0.000 0.995 333 T CB 2.139 71.053 68.868 0.076 0.000 1.072 333 T HN 0.049 nan 8.240 nan 0.000 0.473 334 Y N 2.245 122.558 120.300 0.022 0.000 2.165 334 Y HA -0.247 4.303 4.550 -0.000 0.000 0.286 334 Y C 2.357 178.285 175.900 0.046 0.000 1.155 334 Y CA 1.789 59.907 58.100 0.031 0.000 1.164 334 Y CB 0.138 38.608 38.460 0.016 0.000 0.978 334 Y HN 0.644 nan 8.280 nan 0.000 0.513 335 Q N 0.314 120.292 119.800 0.297 0.000 2.079 335 Q HA -0.214 4.125 4.340 -0.000 0.000 0.200 335 Q C 2.311 178.375 176.000 0.107 0.000 0.974 335 Q CA 1.948 57.858 55.803 0.178 0.000 0.840 335 Q CB -0.302 28.502 28.738 0.109 0.000 0.898 335 Q HN 0.641 nan 8.270 nan 0.000 0.430 336 E N -0.316 119.934 120.200 0.084 0.000 2.110 336 E HA -0.185 4.164 4.350 -0.000 0.000 0.193 336 E C 1.440 178.067 176.600 0.046 0.000 0.988 336 E CA 1.554 57.991 56.400 0.061 0.000 0.804 336 E CB 0.102 29.833 29.700 0.050 0.000 0.745 336 E HN 0.321 nan 8.360 nan 0.000 0.458 337 T N 0.144 114.710 114.554 0.020 0.000 2.746 337 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 337 T C 1.469 176.119 174.700 -0.083 0.000 1.039 337 T CA 1.467 63.550 62.100 -0.028 0.000 1.142 337 T CB -0.587 68.237 68.868 -0.074 0.000 0.866 337 T HN 0.366 nan 8.240 nan 0.000 0.444 338 Y N 2.356 122.510 120.300 -0.242 0.000 2.128 338 Y HA -0.217 4.333 4.550 -0.000 0.000 0.284 338 Y C 2.696 178.492 175.900 -0.173 0.000 1.154 338 Y CA 2.355 60.300 58.100 -0.259 0.000 1.149 338 Y CB -0.521 37.795 38.460 -0.239 0.000 0.976 338 Y HN 0.188 nan 8.280 nan 0.000 0.505 339 K N 0.953 121.444 120.400 0.153 0.000 2.032 339 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 339 K C 1.982 178.559 176.600 -0.039 0.000 1.048 339 K CA 1.856 58.191 56.287 0.079 0.000 0.927 339 K CB -0.833 31.719 32.500 0.086 0.000 0.712 339 K HN 0.347 nan 8.250 nan 0.000 0.441 340 R N -0.085 120.395 120.500 -0.033 0.000 2.091 340 R HA 0.035 4.374 4.340 -0.000 0.000 0.238 340 R C 2.425 178.608 176.300 -0.195 0.000 1.136 340 R CA 1.632 57.732 56.100 -0.001 0.000 0.959 340 R CB -0.699 29.673 30.300 0.120 0.000 0.856 340 R HN 0.589 nan 8.270 nan 0.000 0.437 341 I N 0.322 120.609 120.570 -0.472 0.000 2.202 341 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 341 I C 2.673 178.484 176.117 -0.511 0.000 1.091 341 I CA 1.363 62.161 61.300 -0.836 0.000 1.368 341 I CB -0.379 37.163 38.000 -0.762 0.000 1.058 341 I HN 0.148 nan 8.210 nan 0.000 0.410 342 S N 0.903 116.344 115.700 -0.431 0.000 2.382 342 S HA -0.156 4.313 4.470 -0.000 0.000 0.228 342 S C 2.060 176.637 174.600 -0.039 0.000 1.027 342 S CA 1.330 59.368 58.200 -0.271 0.000 0.991 342 S CB -0.177 62.842 63.200 -0.302 0.000 0.823 342 S HN 0.361 nan 8.310 nan 0.000 0.469 343 R N 0.007 120.478 120.500 -0.049 0.000 2.300 343 R HA 0.254 4.594 4.340 -0.000 0.000 0.199 343 R C 0.327 176.670 176.300 0.072 0.000 0.920 343 R CA 0.536 56.640 56.100 0.006 0.000 1.046 343 R CB 0.175 30.474 30.300 -0.001 0.000 0.984 343 R HN 0.256 nan 8.270 nan 0.000 0.493 344 V N 2.506 122.480 119.914 0.100 0.000 5.820 344 V HA -0.260 3.860 4.120 -0.000 0.000 0.300 344 V C -0.470 175.848 176.094 0.373 0.000 0.585 344 V CA 1.519 64.002 62.300 0.305 0.000 0.629 344 V CB -2.195 29.860 31.823 0.386 0.000 0.291 344 V HN 0.498 nan 8.190 nan 0.000 0.887 345 E N 1.533 121.931 120.200 0.330 0.000 2.046 345 E HA 0.670 5.019 4.350 -0.000 0.000 0.279 345 E C -0.424 176.319 176.600 0.238 0.000 0.989 345 E CA -0.684 55.813 56.400 0.162 0.000 0.798 345 E CB 1.101 30.839 29.700 0.062 0.000 1.086 345 E HN 0.725 nan 8.360 nan 0.000 0.399 346 F N -0.364 119.513 119.950 -0.122 0.000 2.631 346 F HA 0.702 5.229 4.527 -0.000 0.000 0.308 346 F C -0.972 174.597 175.800 -0.386 0.000 1.097 346 F CA -0.914 56.858 58.000 -0.380 0.000 0.952 346 F CB 1.768 40.285 39.000 -0.805 0.000 1.307 346 F HN 0.277 nan 8.300 nan 0.000 0.450 347 T N -0.971 113.398 114.554 -0.309 0.000 2.901 347 T HA 0.727 5.077 4.350 -0.000 0.000 0.293 347 T C -1.302 173.296 174.700 -0.171 0.000 1.084 347 T CA -0.766 61.140 62.100 -0.324 0.000 1.008 347 T CB 1.778 70.549 68.868 -0.161 0.000 1.170 347 T HN 0.553 nan 8.240 nan 0.000 0.509 348 F N 1.869 121.841 119.950 0.037 0.000 2.422 348 F HA 0.559 5.086 4.527 -0.000 0.000 0.333 348 F C -1.696 173.986 175.800 -0.197 0.000 1.095 348 F CA -2.109 55.857 58.000 -0.056 0.000 1.038 348 F CB 1.232 40.155 39.000 -0.128 0.000 1.156 348 F HN 0.440 nan 8.300 nan 0.000 0.483 349 P HA 0.062 nan 4.420 nan 0.000 0.272 349 P C -0.071 177.000 177.300 -0.381 0.000 1.230 349 P CA -0.150 62.751 63.100 -0.331 0.000 0.788 349 P CB 0.885 32.209 31.700 -0.626 0.000 0.949 350 D N 0.258 120.535 120.400 -0.206 0.000 2.178 350 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 350 D C 1.627 177.852 176.300 -0.125 0.000 0.980 350 D CA 1.241 55.173 54.000 -0.114 0.000 0.842 350 D CB -0.580 40.216 40.800 -0.006 0.000 0.948 350 D HN 0.532 nan 8.370 nan 0.000 0.472 351 F N 0.288 120.223 119.950 -0.025 0.000 2.451 351 F HA 0.020 4.547 4.527 -0.000 0.000 0.299 351 F C 0.859 176.622 175.800 -0.061 0.000 1.101 351 F CA -0.109 57.871 58.000 -0.034 0.000 1.436 351 F CB -0.932 38.054 39.000 -0.024 0.000 1.074 351 F HN -0.337 nan 8.300 nan 0.000 0.553 352 V N 3.084 122.741 119.914 -0.428 0.000 2.529 352 V HA 0.082 4.202 4.120 -0.000 0.000 0.292 352 V C 0.924 176.849 176.094 -0.282 0.000 1.028 352 V CA -0.155 61.944 62.300 -0.337 0.000 1.074 352 V CB 0.255 31.761 31.823 -0.528 0.000 0.958 352 V HN 0.504 nan 8.190 nan 0.000 0.481 353 T N 1.895 116.331 114.554 -0.197 0.000 2.828 353 T HA 0.209 4.559 4.350 -0.000 0.000 0.290 353 T C 0.932 175.470 174.700 -0.271 0.000 1.019 353 T CA -0.580 61.431 62.100 -0.148 0.000 1.031 353 T CB 1.063 69.940 68.868 0.015 0.000 1.001 353 T HN 0.566 nan 8.240 nan 0.000 0.531 354 E N 1.288 121.388 120.200 -0.168 0.000 2.204 354 E HA 0.042 4.392 4.350 -0.000 0.000 0.194 354 E C 2.270 178.764 176.600 -0.177 0.000 0.989 354 E CA 1.341 57.634 56.400 -0.178 0.000 0.824 354 E CB -1.048 28.602 29.700 -0.084 0.000 0.756 354 E HN 0.904 nan 8.360 nan 0.000 0.477 355 G N 0.826 109.553 108.800 -0.122 0.000 2.402 355 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.216 355 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.216 355 G C 1.714 176.306 174.900 -0.514 0.000 1.162 355 G CA 1.071 46.142 45.100 -0.048 0.000 0.777 355 G HN 0.403 nan 8.290 nan 0.000 0.539 356 A N 0.916 123.078 122.820 -1.095 0.000 1.902 356 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 356 A C 2.432 179.547 177.584 -0.780 0.000 1.181 356 A CA 1.584 52.789 52.037 -1.387 0.000 0.623 356 A CB -0.390 17.866 19.000 -1.241 0.000 0.818 356 A HN 0.344 nan 8.150 nan 0.000 0.443 357 R N -0.630 119.434 120.500 -0.727 0.000 2.105 357 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 357 R C 1.978 178.116 176.300 -0.270 0.000 1.135 357 R CA 1.678 57.321 56.100 -0.761 0.000 0.967 357 R CB -0.457 29.326 30.300 -0.861 0.000 0.861 357 R HN 0.717 nan 8.270 nan 0.000 0.442 358 D N 0.559 120.836 120.400 -0.205 0.000 2.117 358 D HA -0.133 4.506 4.640 -0.000 0.000 0.197 358 D C 1.874 178.143 176.300 -0.052 0.000 0.987 358 D CA 0.739 54.721 54.000 -0.031 0.000 0.829 358 D CB 0.089 40.945 40.800 0.093 0.000 0.961 358 D HN 0.072 nan 8.370 nan 0.000 0.460 359 L N 0.178 121.234 121.223 -0.278 0.000 2.017 359 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 359 L C 2.307 179.055 176.870 -0.203 0.000 1.073 359 L CA 1.164 55.745 54.840 -0.431 0.000 0.745 359 L CB -0.273 41.400 42.059 -0.644 0.000 0.894 359 L HN 0.226 nan 8.230 nan 0.000 0.432 360 I N -0.958 119.511 120.570 -0.169 0.000 2.252 360 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 360 I C 2.536 178.661 176.117 0.013 0.000 1.102 360 I CA 1.120 62.373 61.300 -0.078 0.000 1.385 360 I CB -0.190 37.844 38.000 0.058 0.000 1.064 360 I HN 0.165 nan 8.210 nan 0.000 0.414 361 S N 0.262 116.063 115.700 0.168 0.000 2.399 361 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 361 S C 2.048 176.720 174.600 0.119 0.000 1.022 361 S CA 1.141 59.482 58.200 0.235 0.000 0.983 361 S CB -0.217 63.129 63.200 0.242 0.000 0.803 361 S HN 0.364 nan 8.310 nan 0.000 0.480 362 R N 0.150 120.688 120.500 0.063 0.000 2.115 362 R HA 0.095 4.434 4.340 -0.000 0.000 0.226 362 R C 1.609 177.935 176.300 0.044 0.000 1.100 362 R CA 0.694 56.831 56.100 0.062 0.000 0.980 362 R CB -0.170 30.170 30.300 0.066 0.000 0.875 362 R HN 0.236 nan 8.270 nan 0.000 0.445 363 L N 0.221 121.436 121.223 -0.014 0.000 2.209 363 L HA 0.031 4.371 4.340 -0.000 0.000 0.207 363 L C 0.981 177.806 176.870 -0.074 0.000 1.094 363 L CA 1.338 56.155 54.840 -0.039 0.000 0.790 363 L CB -0.262 41.733 42.059 -0.108 0.000 0.932 363 L HN 0.129 nan 8.230 nan 0.000 0.447 364 L N 1.080 122.197 121.223 -0.176 0.000 2.648 364 L HA 0.143 4.483 4.340 -0.000 0.000 0.238 364 L C -0.044 176.893 176.870 0.112 0.000 1.316 364 L CA -0.199 54.423 54.840 -0.364 0.000 1.241 364 L CB -0.327 41.347 42.059 -0.642 0.000 1.499 364 L HN -0.045 nan 8.230 nan 0.000 0.411 365 K N 0.005 120.570 120.400 0.274 0.000 2.206 365 K HA 0.172 4.492 4.320 -0.000 0.000 0.264 365 K C 0.889 177.716 176.600 0.378 0.000 0.967 365 K CA -0.556 55.907 56.287 0.294 0.000 0.844 365 K CB 1.588 34.202 32.500 0.190 0.000 1.099 365 K HN 0.166 nan 8.250 nan 0.000 0.441 366 H N 2.495 121.698 119.070 0.221 0.000 2.352 366 H HA -0.116 4.439 4.556 -0.000 0.000 0.299 366 H C -0.244 175.087 175.328 0.005 0.000 1.097 366 H CA 1.394 57.484 56.048 0.071 0.000 1.311 366 H CB 0.525 30.296 29.762 0.014 0.000 1.377 366 H HN 0.609 nan 8.280 nan 0.000 0.504 367 N N 1.073 119.899 118.700 0.211 0.000 2.411 367 N HA 0.008 4.748 4.740 -0.000 0.000 0.259 367 N C -1.847 173.707 175.510 0.072 0.000 1.103 367 N CA -1.525 51.601 53.050 0.127 0.000 0.954 367 N CB 1.509 40.065 38.487 0.115 0.000 1.085 367 N HN 0.083 nan 8.380 nan 0.000 0.485 368 P HA -0.109 nan 4.420 nan 0.000 0.216 368 P C 0.823 178.149 177.300 0.043 0.000 1.150 368 P CA 1.088 64.202 63.100 0.023 0.000 0.837 368 P CB 0.251 31.942 31.700 -0.015 0.000 0.786 369 S N -0.455 115.267 115.700 0.037 0.000 2.442 369 S HA -0.174 4.296 4.470 -0.000 0.000 0.236 369 S C 1.707 176.337 174.600 0.051 0.000 1.007 369 S CA 1.075 59.298 58.200 0.038 0.000 0.965 369 S CB -0.769 62.450 63.200 0.032 0.000 0.773 369 S HN 0.403 nan 8.310 nan 0.000 0.504 370 Q N 0.198 120.036 119.800 0.064 0.000 2.425 370 Q HA 0.140 4.479 4.340 -0.000 0.000 0.204 370 Q C 0.299 176.349 176.000 0.082 0.000 0.933 370 Q CA 0.165 56.011 55.803 0.072 0.000 0.939 370 Q CB 0.205 28.991 28.738 0.080 0.000 1.044 370 Q HN 0.411 nan 8.270 nan 0.000 0.513 371 R N 2.240 122.793 120.500 0.087 0.000 2.543 371 R HA 0.142 4.482 4.340 -0.000 0.000 0.277 371 R C -2.215 174.134 176.300 0.081 0.000 1.074 371 R CA -1.510 54.647 56.100 0.094 0.000 1.076 371 R CB 0.036 30.402 30.300 0.110 0.000 0.993 371 R HN 0.011 nan 8.270 nan 0.000 0.459 372 P HA -0.005 nan 4.420 nan 0.000 0.272 372 P C -0.376 176.976 177.300 0.088 0.000 1.240 372 P CA 0.026 63.177 63.100 0.085 0.000 0.791 372 P CB 0.643 32.399 31.700 0.093 0.000 0.978 373 M N 0.804 120.456 119.600 0.087 0.000 2.202 373 M HA 0.126 4.605 4.480 -0.000 0.000 0.316 373 M C 1.834 178.199 176.300 0.108 0.000 1.138 373 M CA -0.257 55.100 55.300 0.096 0.000 1.151 373 M CB 0.131 32.782 32.600 0.085 0.000 1.422 373 M HN 0.237 nan 8.290 nan 0.000 0.471 374 L N 1.096 122.393 121.223 0.123 0.000 2.141 374 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 374 L C 3.225 180.158 176.870 0.105 0.000 1.094 374 L CA 1.510 56.420 54.840 0.117 0.000 0.763 374 L CB -0.855 41.277 42.059 0.121 0.000 0.908 374 L HN 0.937 nan 8.230 nan 0.000 0.437 375 R N 0.580 121.140 120.500 0.099 0.000 2.091 375 R HA -0.214 4.126 4.340 -0.000 0.000 0.238 375 R C 1.891 178.249 176.300 0.096 0.000 1.136 375 R CA 1.996 58.150 56.100 0.090 0.000 0.959 375 R CB -1.423 28.925 30.300 0.080 0.000 0.856 375 R HN 0.534 nan 8.270 nan 0.000 0.437 376 E N 0.220 120.480 120.200 0.101 0.000 2.204 376 E HA -0.077 4.272 4.350 -0.000 0.000 0.194 376 E C 2.083 178.775 176.600 0.154 0.000 0.989 376 E CA 1.159 57.628 56.400 0.116 0.000 0.824 376 E CB -0.035 29.731 29.700 0.109 0.000 0.756 376 E HN 0.406 nan 8.360 nan 0.000 0.477 377 V N 1.290 121.288 119.914 0.140 0.000 2.379 377 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 377 V C 2.224 178.418 176.094 0.167 0.000 1.044 377 V CA 1.236 63.626 62.300 0.150 0.000 1.036 377 V CB -0.336 31.552 31.823 0.108 0.000 0.664 377 V HN 0.250 nan 8.190 nan 0.000 0.453 378 L N -0.262 121.040 121.223 0.132 0.000 2.265 378 L HA -0.128 4.212 4.340 -0.000 0.000 0.215 378 L C 1.957 178.895 176.870 0.114 0.000 1.117 378 L CA 1.434 56.343 54.840 0.115 0.000 0.782 378 L CB -0.316 41.800 42.059 0.095 0.000 0.914 378 L HN 0.405 nan 8.230 nan 0.000 0.441 379 E N -2.239 118.035 120.200 0.124 0.000 2.548 379 E HA 0.030 4.379 4.350 -0.000 0.000 0.206 379 E C -0.102 176.568 176.600 0.117 0.000 1.005 379 E CA -0.228 56.231 56.400 0.098 0.000 0.951 379 E CB 0.320 30.063 29.700 0.072 0.000 1.035 379 E HN 0.345 nan 8.360 nan 0.000 0.470 380 H N 1.103 120.226 119.070 0.089 0.000 2.848 380 H HA 0.009 4.564 4.556 -0.000 0.000 0.341 380 H C -1.657 173.741 175.328 0.116 0.000 1.060 380 H CA -1.260 54.855 56.048 0.111 0.000 1.444 380 H CB 1.074 30.928 29.762 0.152 0.000 1.446 380 H HN -0.120 nan 8.280 nan 0.000 0.583 381 P HA -0.173 nan 4.420 nan 0.000 0.216 381 P C 1.092 178.488 177.300 0.160 0.000 1.150 381 P CA 1.170 64.254 63.100 -0.026 0.000 0.837 381 P CB -0.083 31.553 31.700 -0.107 0.000 0.786 382 W N 0.306 121.736 121.300 0.218 0.000 2.358 382 W HA -0.158 4.502 4.660 -0.000 0.000 0.303 382 W C 1.867 178.476 176.519 0.150 0.000 1.208 382 W CA 1.279 58.752 57.345 0.212 0.000 1.274 382 W CB -0.622 28.993 29.460 0.257 0.000 1.138 382 W HN -0.232 nan 8.180 nan 0.000 0.515 383 I N 0.022 120.752 120.570 0.267 0.000 2.252 383 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 383 I C 2.211 178.281 176.117 -0.079 0.000 1.102 383 I CA 1.902 63.206 61.300 0.007 0.000 1.385 383 I CB -1.789 36.318 38.000 0.178 0.000 1.064 383 I HN -0.041 nan 8.210 nan 0.000 0.414 384 T N 1.320 115.876 114.554 0.003 0.000 2.746 384 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 384 T C 1.929 176.582 174.700 -0.079 0.000 1.039 384 T CA 1.664 63.749 62.100 -0.025 0.000 1.142 384 T CB -0.200 68.672 68.868 0.006 0.000 0.866 384 T HN 0.462 nan 8.240 nan 0.000 0.444 385 A N 1.339 124.096 122.820 -0.106 0.000 2.067 385 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 385 A C 2.129 179.590 177.584 -0.205 0.000 1.156 385 A CA 0.914 52.875 52.037 -0.126 0.000 0.683 385 A CB -0.156 18.788 19.000 -0.093 0.000 0.808 385 A HN 0.424 nan 8.150 nan 0.000 0.455 386 N N -0.913 117.583 118.700 -0.340 0.000 2.348 386 N HA 0.042 4.782 4.740 -0.000 0.000 0.183 386 N C 0.367 175.694 175.510 -0.305 0.000 1.094 386 N CA 0.229 53.039 53.050 -0.400 0.000 0.885 386 N CB 0.324 38.365 38.487 -0.743 0.000 1.065 386 N HN 0.293 nan 8.380 nan 0.000 0.472 387 S N 0.807 116.357 115.700 -0.249 0.000 2.548 387 S HA 0.262 4.732 4.470 -0.000 0.000 0.277 387 S C 0.495 175.022 174.600 -0.121 0.000 1.315 387 S CA -0.365 57.735 58.200 -0.166 0.000 1.050 387 S CB 0.721 63.860 63.200 -0.101 0.000 0.918 387 S HN 0.077 nan 8.310 nan 0.000 0.497 388 S N 0.000 115.633 115.700 -0.112 0.000 2.498 388 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 388 S CA 0.000 58.148 58.200 -0.086 0.000 1.107 388 S CB 0.000 63.142 63.200 -0.096 0.000 0.593 388 S HN 0.000 nan 8.310 nan 0.000 0.517