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 1k0c_1_A DATA FIRST_RESID 102 DATA SEQUENCE ITKFFQEQPL EGYTLFSHRS APNGFKVAIV LSELGFHYNT IFLDFNLGEH DATA SEQUENCE RAPEFVSVNP NARVPALIDH GMDNLSIWES GAILLHLVNK YYKETGNPLL DATA SEQUENCE WSDDLADQSQ INAWLFFQTS GHAPMIGQAL HFRYFHSQKI ASAVERYTDE DATA SEQUENCE VRRVYGVVEM ALAERREALV MXXXXXXXXX XXXXXXXXXX XXXFDYPVWL DATA SEQUENCE VGDKLTIADL AFVPWNNVVD RIGINIKIEF PEVYKWTKHM MRRPAVIKAL 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 102 I HA 0.000 nan 4.170 nan 0.000 0.288 102 I C 0.000 176.446 176.117 0.548 0.000 1.063 102 I CA 0.000 61.528 61.300 0.380 0.000 1.566 102 I CB 0.000 38.216 38.000 0.360 0.000 1.214 103 T N 2.593 117.368 114.554 0.369 0.000 2.685 103 T HA -0.194 4.155 4.350 -0.001 0.000 0.268 103 T C 1.824 176.720 174.700 0.326 0.000 1.034 103 T CA 1.759 64.047 62.100 0.314 0.000 1.149 103 T CB -0.042 68.920 68.868 0.157 0.000 0.860 103 T HN 0.137 nan 8.240 nan 0.000 0.449 104 K N 0.526 121.075 120.400 0.249 0.000 2.002 104 K HA -0.038 4.282 4.320 -0.001 0.000 0.209 104 K C 1.989 178.703 176.600 0.191 0.000 1.048 104 K CA 1.133 57.528 56.287 0.181 0.000 0.930 104 K CB -0.904 31.678 32.500 0.136 0.000 0.714 104 K HN 0.394 nan 8.250 nan 0.000 0.438 105 F N 1.339 121.341 119.950 0.087 0.000 2.106 105 F HA -0.298 4.229 4.527 -0.001 0.000 0.299 105 F C 1.958 177.715 175.800 -0.072 0.000 1.082 105 F CA 1.645 59.624 58.000 -0.036 0.000 1.244 105 F CB -0.657 38.270 39.000 -0.122 0.000 0.997 105 F HN -0.047 nan 8.300 nan 0.000 0.486 106 F N 0.149 120.051 119.950 -0.080 0.000 2.216 106 F HA -0.180 4.347 4.527 -0.001 0.000 0.300 106 F C 2.394 178.093 175.800 -0.169 0.000 1.085 106 F CA 1.373 59.269 58.000 -0.174 0.000 1.326 106 F CB -0.652 38.369 39.000 0.035 0.000 1.027 106 F HN 0.045 nan 8.300 nan 0.000 0.497 107 Q N -0.088 119.749 119.800 0.062 0.000 2.424 107 Q HA -0.034 4.306 4.340 -0.001 0.000 0.204 107 Q C 0.725 176.689 176.000 -0.059 0.000 0.933 107 Q CA 0.564 56.374 55.803 0.013 0.000 0.929 107 Q CB 0.030 28.791 28.738 0.040 0.000 1.037 107 Q HN 0.511 nan 8.270 nan 0.000 0.511 108 E N 0.858 120.983 120.200 -0.125 0.000 3.167 108 E HA 0.085 4.434 4.350 -0.001 0.000 0.210 108 E C -0.574 175.852 176.600 -0.291 0.000 1.004 108 E CA -0.155 56.159 56.400 -0.144 0.000 1.256 108 E CB 0.404 30.063 29.700 -0.069 0.000 1.193 108 E HN 0.100 nan 8.360 nan 0.000 0.448 109 Q N 1.467 121.026 119.800 -0.402 0.000 2.352 109 Q HA 0.232 4.571 4.340 -0.001 0.000 0.260 109 Q C -2.179 173.565 176.000 -0.427 0.000 0.976 109 Q CA -1.686 53.760 55.803 -0.595 0.000 0.881 109 Q CB 0.796 29.237 28.738 -0.495 0.000 1.235 109 Q HN 0.128 nan 8.270 nan 0.000 0.419 110 P HA -0.033 nan 4.420 nan 0.000 0.271 110 P C -0.216 176.861 177.300 -0.372 0.000 1.233 110 P CA 0.063 62.867 63.100 -0.494 0.000 0.789 110 P CB 0.589 31.902 31.700 -0.645 0.000 0.951 111 L N -0.684 120.416 121.223 -0.206 0.000 2.249 111 L HA 0.095 4.435 4.340 -0.001 0.000 0.207 111 L C 1.007 177.839 176.870 -0.063 0.000 1.090 111 L CA 1.020 55.796 54.840 -0.106 0.000 0.802 111 L CB -0.039 41.975 42.059 -0.075 0.000 0.947 111 L HN 0.390 nan 8.230 nan 0.000 0.453 112 E N -1.197 118.958 120.200 -0.074 0.000 2.445 112 E HA 0.587 4.937 4.350 -0.001 0.000 0.273 112 E C -0.217 176.358 176.600 -0.041 0.000 0.961 112 E CA 0.131 56.501 56.400 -0.050 0.000 0.807 112 E CB 1.753 31.437 29.700 -0.026 0.000 1.362 112 E HN 0.078 nan 8.360 nan 0.000 0.453 113 G N -0.229 108.492 108.800 -0.132 0.000 2.615 113 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.218 113 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.218 113 G C -1.472 173.209 174.900 -0.366 0.000 1.339 113 G CA -0.435 44.617 45.100 -0.079 0.000 0.884 113 G HN 0.304 nan 8.290 nan 0.000 0.559 114 Y N -1.025 119.446 120.300 0.285 0.000 2.553 114 Y HA 0.712 5.261 4.550 -0.001 0.000 0.347 114 Y C 0.477 176.506 175.900 0.215 0.000 1.019 114 Y CA -0.496 57.707 58.100 0.172 0.000 1.032 114 Y CB 2.441 40.949 38.460 0.080 0.000 1.284 114 Y HN 0.623 nan 8.280 nan 0.000 0.466 115 T N 3.332 118.024 114.554 0.231 0.000 2.809 115 T HA 0.450 4.799 4.350 -0.001 0.000 0.284 115 T C -1.513 173.136 174.700 -0.086 0.000 0.992 115 T CA -0.453 61.683 62.100 0.060 0.000 0.957 115 T CB 0.788 69.723 68.868 0.113 0.000 0.942 115 T HN 0.447 nan 8.240 nan 0.000 0.439 116 L N 4.669 125.791 121.223 -0.168 0.000 2.280 116 L HA 0.649 4.989 4.340 -0.001 0.000 0.287 116 L C -1.394 175.268 176.870 -0.347 0.000 1.023 116 L CA -0.464 54.280 54.840 -0.160 0.000 0.819 116 L CB -0.008 41.973 42.059 -0.131 0.000 1.212 116 L HN 0.482 nan 8.230 nan 0.000 0.420 117 F N 4.334 124.251 119.950 -0.055 0.000 2.411 117 F HA 0.643 5.169 4.527 -0.001 0.000 0.350 117 F C 0.868 176.611 175.800 -0.094 0.000 1.114 117 F CA 0.325 58.281 58.000 -0.073 0.000 1.135 117 F CB 1.523 40.632 39.000 0.181 0.000 1.120 117 F HN 0.645 nan 8.300 nan 0.000 0.495 118 S N 1.674 117.317 115.700 -0.095 0.000 2.929 118 S HA 0.611 5.080 4.470 -0.001 0.000 0.311 118 S C -2.083 172.570 174.600 0.089 0.000 1.213 118 S CA -0.519 57.643 58.200 -0.064 0.000 0.908 118 S CB 1.231 64.244 63.200 -0.312 0.000 1.287 118 S HN 0.701 nan 8.310 nan 0.000 0.594 119 H N 0.199 119.328 119.070 0.099 0.000 2.974 119 H HA 0.547 5.102 4.556 -0.001 0.000 0.366 119 H C 0.778 176.248 175.328 0.236 0.000 1.155 119 H CA -0.568 55.559 56.048 0.133 0.000 1.186 119 H CB 1.096 30.797 29.762 -0.103 0.000 1.799 119 H HN 0.449 nan 8.280 nan 0.000 0.541 120 R N 1.965 122.175 120.500 -0.485 0.000 2.226 120 R HA -0.072 4.268 4.340 -0.001 0.000 0.246 120 R C 0.479 176.749 176.300 -0.051 0.000 1.161 120 R CA 1.417 57.304 56.100 -0.355 0.000 0.997 120 R CB -0.296 29.640 30.300 -0.606 0.000 0.870 120 R HN 0.444 nan 8.270 nan 0.000 0.465 121 S N -0.490 115.165 115.700 -0.075 0.000 2.578 121 S HA 0.280 4.749 4.470 -0.001 0.000 0.231 121 S C 0.254 174.983 174.600 0.214 0.000 0.994 121 S CA -0.237 58.040 58.200 0.128 0.000 0.956 121 S CB 1.000 64.309 63.200 0.182 0.000 0.870 121 S HN 0.287 nan 8.310 nan 0.000 0.494 122 A N 2.822 125.818 122.820 0.294 0.000 2.343 122 A HA 0.518 4.838 4.320 -0.001 0.000 0.305 122 A C -1.731 175.908 177.584 0.092 0.000 1.308 122 A CA -1.431 50.729 52.037 0.205 0.000 0.949 122 A CB 0.269 19.429 19.000 0.267 0.000 1.148 122 A HN 0.074 nan 8.150 nan 0.000 0.545 123 P HA -0.149 nan 4.420 nan 0.000 0.218 123 P C 1.228 178.369 177.300 -0.265 0.000 1.148 123 P CA 1.037 63.787 63.100 -0.584 0.000 0.822 123 P CB 0.197 30.770 31.700 -1.878 0.000 0.784 124 N N -0.358 118.323 118.700 -0.031 0.000 2.061 124 N HA -0.134 4.606 4.740 -0.001 0.000 0.193 124 N C 2.026 177.600 175.510 0.106 0.000 1.030 124 N CA 1.937 55.120 53.050 0.223 0.000 0.856 124 N CB -1.226 37.445 38.487 0.308 0.000 1.023 124 N HN 0.174 nan 8.380 nan 0.000 0.424 125 G N 0.334 109.168 108.800 0.057 0.000 2.421 125 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.216 125 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.216 125 G C 1.333 176.127 174.900 -0.175 0.000 1.171 125 G CA 0.345 45.398 45.100 -0.078 0.000 0.775 125 G HN 0.237 nan 8.290 nan 0.000 0.543 126 F N 0.998 120.939 119.950 -0.014 0.000 2.293 126 F HA 0.069 4.596 4.527 -0.001 0.000 0.300 126 F C 2.548 178.318 175.800 -0.050 0.000 1.086 126 F CA 1.371 59.354 58.000 -0.027 0.000 1.375 126 F CB 0.033 39.007 39.000 -0.043 0.000 1.045 126 F HN 0.091 nan 8.300 nan 0.000 0.516 127 K N 0.494 120.955 120.400 0.102 0.000 2.057 127 K HA -0.152 4.168 4.320 -0.001 0.000 0.207 127 K C 1.963 178.559 176.600 -0.007 0.000 1.049 127 K CA 1.483 57.808 56.287 0.063 0.000 0.931 127 K CB -0.231 32.333 32.500 0.107 0.000 0.714 127 K HN 0.112 nan 8.250 nan 0.000 0.440 128 V N 1.150 121.036 119.914 -0.046 0.000 2.358 128 V HA -0.210 3.910 4.120 -0.001 0.000 0.246 128 V C 2.426 178.385 176.094 -0.226 0.000 1.047 128 V CA 1.865 64.091 62.300 -0.123 0.000 1.035 128 V CB -0.647 31.102 31.823 -0.123 0.000 0.658 128 V HN 0.489 nan 8.190 nan 0.000 0.452 129 A N 0.055 122.736 122.820 -0.232 0.000 1.883 129 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 129 A C 2.198 179.680 177.584 -0.170 0.000 1.186 129 A CA 2.130 53.980 52.037 -0.311 0.000 0.624 129 A CB -0.606 18.348 19.000 -0.076 0.000 0.822 129 A HN 0.484 nan 8.150 nan 0.000 0.444 130 I N -0.601 119.942 120.570 -0.044 0.000 2.091 130 I HA -0.276 3.893 4.170 -0.001 0.000 0.239 130 I C 2.419 178.479 176.117 -0.094 0.000 1.061 130 I CA 1.631 62.915 61.300 -0.028 0.000 1.317 130 I CB -0.367 37.632 38.000 -0.003 0.000 1.031 130 I HN 0.183 nan 8.210 nan 0.000 0.401 131 V N 0.348 120.190 119.914 -0.121 0.000 2.332 131 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 131 V C 2.374 178.353 176.094 -0.193 0.000 1.055 131 V CA 1.449 63.657 62.300 -0.154 0.000 1.038 131 V CB -0.531 31.211 31.823 -0.135 0.000 0.651 131 V HN 0.311 nan 8.190 nan 0.000 0.450 132 L N 0.012 121.093 121.223 -0.237 0.000 2.043 132 L HA -0.163 4.176 4.340 -0.001 0.000 0.212 132 L C 2.599 179.387 176.870 -0.137 0.000 1.075 132 L CA 2.128 56.813 54.840 -0.258 0.000 0.752 132 L CB -1.122 40.502 42.059 -0.725 0.000 0.891 132 L HN 0.338 nan 8.230 nan 0.000 0.432 133 S N -0.928 114.723 115.700 -0.081 0.000 2.338 133 S HA -0.138 4.332 4.470 -0.001 0.000 0.218 133 S C 1.727 176.269 174.600 -0.097 0.000 1.032 133 S CA 0.905 59.118 58.200 0.022 0.000 0.999 133 S CB -0.233 63.014 63.200 0.079 0.000 0.905 133 S HN 0.426 nan 8.310 nan 0.000 0.439 134 E N 1.210 121.326 120.200 -0.140 0.000 2.171 134 E HA -0.103 4.246 4.350 -0.001 0.000 0.197 134 E C 1.738 178.148 176.600 -0.317 0.000 0.997 134 E CA 0.800 57.083 56.400 -0.195 0.000 0.810 134 E CB -0.330 29.250 29.700 -0.199 0.000 0.738 134 E HN 0.481 nan 8.360 nan 0.000 0.467 135 L N -0.567 120.404 121.223 -0.420 0.000 2.591 135 L HA 0.109 4.448 4.340 -0.001 0.000 0.228 135 L C 1.310 177.794 176.870 -0.644 0.000 1.133 135 L CA 0.387 54.793 54.840 -0.723 0.000 0.880 135 L CB -0.142 41.371 42.059 -0.910 0.000 1.033 135 L HN 0.191 nan 8.230 nan 0.000 0.450 136 G N 0.297 108.884 108.800 -0.355 0.000 2.153 136 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.252 136 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.252 136 G C 0.161 174.981 174.900 -0.134 0.000 0.994 136 G CA -0.241 44.730 45.100 -0.215 0.000 0.698 136 G HN 0.287 nan 8.290 nan 0.000 0.521 137 F N 1.207 121.162 119.950 0.008 0.000 2.427 137 F HA 0.350 4.876 4.527 -0.001 0.000 0.352 137 F C 1.257 177.179 175.800 0.203 0.000 1.100 137 F CA -1.109 56.945 58.000 0.091 0.000 1.191 137 F CB 0.686 39.627 39.000 -0.098 0.000 1.128 137 F HN 0.043 nan 8.300 nan 0.000 0.533 138 H N 3.934 123.315 119.070 0.519 0.000 2.767 138 H HA 0.170 4.726 4.556 -0.001 0.000 0.316 138 H C -0.786 174.814 175.328 0.453 0.000 1.059 138 H CA 0.150 56.407 56.048 0.349 0.000 1.461 138 H CB 0.613 30.500 29.762 0.208 0.000 1.475 138 H HN 0.652 nan 8.280 nan 0.000 0.531 139 Y N 0.847 121.340 120.300 0.321 0.000 2.597 139 Y HA 0.442 4.992 4.550 -0.001 0.000 0.340 139 Y C -1.407 174.552 175.900 0.098 0.000 1.097 139 Y CA -1.247 56.989 58.100 0.228 0.000 1.037 139 Y CB 1.230 39.794 38.460 0.174 0.000 1.305 139 Y HN 0.344 nan 8.280 nan 0.000 0.463 140 N N -0.018 118.708 118.700 0.044 0.000 2.240 140 N HA 0.648 5.387 4.740 -0.001 0.000 0.302 140 N C -1.604 173.835 175.510 -0.118 0.000 1.106 140 N CA -0.896 52.075 53.050 -0.131 0.000 0.778 140 N CB 2.405 40.818 38.487 -0.125 0.000 1.431 140 N HN 0.719 nan 8.380 nan 0.000 0.479 141 T N 1.283 115.702 114.554 -0.226 0.000 2.824 141 T HA 0.516 4.865 4.350 -0.001 0.000 0.280 141 T C -0.142 174.218 174.700 -0.566 0.000 0.995 141 T CA -0.378 61.463 62.100 -0.430 0.000 1.009 141 T CB 0.527 69.049 68.868 -0.576 0.000 0.955 141 T HN 0.249 nan 8.240 nan 0.000 0.452 142 I N 3.311 123.461 120.570 -0.701 0.000 2.382 142 I HA 0.340 4.510 4.170 -0.001 0.000 0.285 142 I C -0.826 175.017 176.117 -0.457 0.000 1.007 142 I CA -0.676 60.287 61.300 -0.561 0.000 1.142 142 I CB 0.807 38.363 38.000 -0.741 0.000 1.289 142 I HN 0.548 nan 8.210 nan 0.000 0.453 143 F N 6.561 126.408 119.950 -0.172 0.000 2.424 143 F HA 0.357 4.883 4.527 -0.001 0.000 0.356 143 F C 0.310 176.024 175.800 -0.142 0.000 1.110 143 F CA -0.458 57.451 58.000 -0.152 0.000 1.161 143 F CB 0.748 39.646 39.000 -0.171 0.000 1.115 143 F HN 0.189 nan 8.300 nan 0.000 0.507 144 L N 3.907 125.127 121.223 -0.005 0.000 2.305 144 L HA 0.288 4.627 4.340 -0.001 0.000 0.281 144 L C -0.574 176.150 176.870 -0.244 0.000 1.085 144 L CA -1.028 53.733 54.840 -0.130 0.000 0.813 144 L CB 0.687 42.607 42.059 -0.231 0.000 1.157 144 L HN 0.527 nan 8.230 nan 0.000 0.436 145 D N 1.400 121.688 120.400 -0.187 0.000 2.295 145 D HA 0.146 4.785 4.640 -0.001 0.000 0.248 145 D C 0.457 176.609 176.300 -0.245 0.000 1.154 145 D CA -0.519 53.358 54.000 -0.206 0.000 0.857 145 D CB 0.806 41.553 40.800 -0.088 0.000 1.117 145 D HN 0.209 nan 8.370 nan 0.000 0.468 146 F N 1.191 120.984 119.950 -0.262 0.000 2.365 146 F HA -0.040 4.486 4.527 -0.001 0.000 0.300 146 F C 1.706 177.357 175.800 -0.250 0.000 1.090 146 F CA 0.200 57.913 58.000 -0.478 0.000 1.408 146 F CB -1.114 37.584 39.000 -0.503 0.000 1.060 146 F HN 0.422 nan 8.300 nan 0.000 0.534 147 N N 0.499 119.212 118.700 0.022 0.000 2.000 147 N HA -0.212 4.528 4.740 -0.001 0.000 0.198 147 N C 1.364 176.883 175.510 0.014 0.000 1.057 147 N CA 1.287 54.350 53.050 0.022 0.000 0.858 147 N CB -0.472 38.022 38.487 0.012 0.000 1.057 147 N HN 0.086 nan 8.380 nan 0.000 0.423 148 L N 0.707 121.930 121.223 -0.000 0.000 2.642 148 L HA 0.046 4.385 4.340 -0.001 0.000 0.236 148 L C 1.380 178.265 176.870 0.025 0.000 1.169 148 L CA 0.657 55.504 54.840 0.010 0.000 0.851 148 L CB -1.223 40.839 42.059 0.005 0.000 0.968 148 L HN 0.325 nan 8.230 nan 0.000 0.453 149 G N -0.604 108.207 108.800 0.019 0.000 2.341 149 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.292 149 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.292 149 G C 1.028 176.009 174.900 0.136 0.000 1.021 149 G CA 0.706 45.857 45.100 0.085 0.000 0.905 149 G HN 0.503 nan 8.290 nan 0.000 0.508 150 E N -0.807 119.415 120.200 0.036 0.000 2.118 150 E HA -0.197 4.152 4.350 -0.001 0.000 0.195 150 E C 2.013 178.666 176.600 0.089 0.000 0.992 150 E CA 1.400 57.822 56.400 0.037 0.000 0.804 150 E CB -0.312 29.364 29.700 -0.039 0.000 0.741 150 E HN 1.037 nan 8.360 nan 0.000 0.458 151 H N -0.707 118.337 119.070 -0.044 0.000 2.560 151 H HA 0.079 4.635 4.556 -0.001 0.000 0.283 151 H C 1.995 177.432 175.328 0.182 0.000 1.028 151 H CA 0.376 56.407 56.048 -0.029 0.000 1.221 151 H CB 0.079 29.890 29.762 0.082 0.000 1.363 151 H HN -0.104 nan 8.280 nan 0.000 0.594 152 R N 1.154 121.857 120.500 0.339 0.000 2.282 152 R HA 0.320 4.659 4.340 -0.001 0.000 0.195 152 R C 0.544 176.901 176.300 0.094 0.000 0.909 152 R CA 0.521 56.690 56.100 0.116 0.000 1.039 152 R CB 0.339 30.701 30.300 0.104 0.000 1.015 152 R HN 0.361 nan 8.270 nan 0.000 0.513 153 A N 1.237 124.134 122.820 0.129 0.000 2.520 153 A HA 0.142 4.462 4.320 -0.001 0.000 0.235 153 A C -1.611 175.992 177.584 0.031 0.000 1.065 153 A CA -0.856 51.225 52.037 0.074 0.000 0.764 153 A CB 0.007 19.058 19.000 0.086 0.000 1.002 153 A HN 0.112 nan 8.150 nan 0.000 0.502 154 P HA -0.222 nan 4.420 nan 0.000 0.215 154 P C 1.374 178.581 177.300 -0.154 0.000 1.157 154 P CA 1.759 64.808 63.100 -0.085 0.000 0.874 154 P CB 0.048 31.698 31.700 -0.082 0.000 0.790 155 E N -0.864 119.210 120.200 -0.211 0.000 2.110 155 E HA -0.214 4.135 4.350 -0.001 0.000 0.193 155 E C 2.008 178.387 176.600 -0.367 0.000 0.988 155 E CA 1.225 57.344 56.400 -0.469 0.000 0.804 155 E CB -1.424 27.777 29.700 -0.831 0.000 0.745 155 E HN 0.248 nan 8.360 nan 0.000 0.458 156 F N 2.336 122.125 119.950 -0.268 0.000 2.163 156 F HA -0.062 4.464 4.527 -0.001 0.000 0.297 156 F C 2.242 177.904 175.800 -0.231 0.000 1.094 156 F CA 0.746 58.613 58.000 -0.222 0.000 1.290 156 F CB -0.166 38.746 39.000 -0.145 0.000 1.017 156 F HN -0.193 nan 8.300 nan 0.000 0.483 157 V N -0.317 119.429 119.914 -0.280 0.000 2.720 157 V HA -0.275 3.844 4.120 -0.001 0.000 0.256 157 V C 2.325 178.168 176.094 -0.417 0.000 1.082 157 V CA 1.942 64.016 62.300 -0.377 0.000 1.101 157 V CB -1.053 30.639 31.823 -0.219 0.000 0.693 157 V HN 0.342 nan 8.190 nan 0.000 0.479 158 S N -0.248 115.248 115.700 -0.341 0.000 2.402 158 S HA -0.110 4.359 4.470 -0.001 0.000 0.229 158 S C 1.958 176.381 174.600 -0.295 0.000 1.021 158 S CA 1.267 59.301 58.200 -0.276 0.000 0.974 158 S CB -0.009 63.054 63.200 -0.229 0.000 0.800 158 S HN 0.436 nan 8.310 nan 0.000 0.484 159 V N 1.470 121.158 119.914 -0.378 0.000 2.407 159 V HA 0.043 4.163 4.120 -0.001 0.000 0.245 159 V C 0.875 176.649 176.094 -0.534 0.000 1.041 159 V CA 0.947 63.041 62.300 -0.344 0.000 1.040 159 V CB -0.465 31.148 31.823 -0.352 0.000 0.671 159 V HN 0.510 nan 8.190 nan 0.000 0.455 160 N N 0.326 118.510 118.700 -0.860 0.000 2.577 160 N HA 0.218 4.958 4.740 -0.001 0.000 0.275 160 N C -2.128 172.823 175.510 -0.932 0.000 1.091 160 N CA -1.375 51.071 53.050 -1.006 0.000 0.843 160 N CB 2.236 40.243 38.487 -0.800 0.000 1.295 160 N HN -0.016 nan 8.380 nan 0.000 0.530 161 P HA -0.168 nan 4.420 nan 0.000 0.221 161 P C 0.477 177.443 177.300 -0.557 0.000 1.145 161 P CA 1.157 63.846 63.100 -0.685 0.000 0.795 161 P CB 0.146 31.471 31.700 -0.626 0.000 0.775 162 N N -0.009 118.290 118.700 -0.668 0.000 2.521 162 N HA 0.004 4.744 4.740 -0.001 0.000 0.188 162 N C 0.387 175.766 175.510 -0.218 0.000 1.146 162 N CA 0.589 53.444 53.050 -0.325 0.000 0.893 162 N CB -0.232 38.170 38.487 -0.143 0.000 0.975 162 N HN -0.128 nan 8.380 nan 0.000 0.451 163 A N 0.653 123.316 122.820 -0.263 0.000 2.745 163 A HA -0.200 4.120 4.320 -0.001 0.000 0.296 163 A C -0.293 177.323 177.584 0.053 0.000 1.500 163 A CA 1.033 53.011 52.037 -0.098 0.000 0.766 163 A CB -1.177 17.720 19.000 -0.172 0.000 1.030 163 A HN 0.391 nan 8.150 nan 0.000 0.489 164 R N -1.419 119.169 120.500 0.147 0.000 2.888 164 R HA 0.728 5.068 4.340 -0.001 0.000 0.264 164 R C -0.060 176.477 176.300 0.394 0.000 1.045 164 R CA -0.024 56.216 56.100 0.234 0.000 0.962 164 R CB 1.500 31.876 30.300 0.125 0.000 1.210 164 R HN 0.920 nan 8.270 nan 0.000 0.479 165 V N -0.815 119.327 119.914 0.380 0.000 2.732 165 V HA 0.732 4.852 4.120 -0.001 0.000 0.310 165 V C -2.175 174.087 176.094 0.281 0.000 1.053 165 V CA -1.910 60.617 62.300 0.378 0.000 0.957 165 V CB 1.710 33.745 31.823 0.354 0.000 1.018 165 V HN 0.631 nan 8.190 nan 0.000 0.452 166 P HA 0.743 nan 4.420 nan 0.000 0.283 166 P C -0.864 176.603 177.300 0.278 0.000 1.271 166 P CA -0.477 62.767 63.100 0.240 0.000 0.841 166 P CB 2.129 33.903 31.700 0.124 0.000 1.122 167 A N 0.892 123.918 122.820 0.343 0.000 2.469 167 A HA 0.771 5.091 4.320 -0.001 0.000 0.299 167 A C -1.624 176.165 177.584 0.341 0.000 1.098 167 A CA -0.686 51.537 52.037 0.311 0.000 0.737 167 A CB 1.336 20.471 19.000 0.225 0.000 1.312 167 A HN 0.551 nan 8.150 nan 0.000 0.414 168 L N 1.334 122.708 121.223 0.251 0.000 2.455 168 L HA 0.663 5.003 4.340 -0.001 0.000 0.264 168 L C -1.760 175.203 176.870 0.155 0.000 0.968 168 L CA -0.350 54.611 54.840 0.201 0.000 0.827 168 L CB 1.869 43.983 42.059 0.092 0.000 1.317 168 L HN 0.563 nan 8.230 nan 0.000 0.407 169 I N 3.791 124.432 120.570 0.119 0.000 2.354 169 I HA 0.268 4.437 4.170 -0.001 0.000 0.286 169 I C -0.461 175.476 176.117 -0.299 0.000 1.007 169 I CA -0.312 60.943 61.300 -0.075 0.000 1.167 169 I CB 1.224 39.162 38.000 -0.104 0.000 1.320 169 I HN 0.606 nan 8.210 nan 0.000 0.458 170 D N 6.516 126.804 120.400 -0.185 0.000 2.402 170 D HA 0.049 4.688 4.640 -0.001 0.000 0.235 170 D C 1.294 177.388 176.300 -0.342 0.000 1.226 170 D CA -0.043 53.817 54.000 -0.233 0.000 0.918 170 D CB 0.520 41.331 40.800 0.020 0.000 1.043 170 D HN 0.351 nan 8.370 nan 0.000 0.506 171 H N 2.585 121.490 119.070 -0.275 0.000 2.387 171 H HA -0.090 4.466 4.556 -0.001 0.000 0.299 171 H C 1.890 177.115 175.328 -0.172 0.000 1.090 171 H CA 1.375 57.311 56.048 -0.186 0.000 1.332 171 H CB -0.149 29.506 29.762 -0.179 0.000 1.386 171 H HN 0.567 nan 8.280 nan 0.000 0.516 172 G N 0.330 109.046 108.800 -0.139 0.000 2.448 172 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.219 172 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.219 172 G C 1.158 176.030 174.900 -0.046 0.000 1.127 172 G CA 0.238 45.283 45.100 -0.091 0.000 0.766 172 G HN 0.288 nan 8.290 nan 0.000 0.552 173 M N 1.175 120.748 119.600 -0.046 0.000 3.346 173 M HA 0.210 4.689 4.480 -0.001 0.000 0.240 173 M C 0.047 176.344 176.300 -0.004 0.000 1.190 173 M CA -0.296 55.001 55.300 -0.005 0.000 1.192 173 M CB 0.418 33.036 32.600 0.030 0.000 1.182 173 M HN -0.024 nan 8.290 nan 0.000 0.570 174 D N 2.467 122.867 120.400 -0.001 0.000 2.689 174 D HA -0.241 4.398 4.640 -0.001 0.000 0.237 174 D C -0.602 175.709 176.300 0.018 0.000 1.148 174 D CA 0.984 54.990 54.000 0.011 0.000 0.656 174 D CB -1.253 39.553 40.800 0.010 0.000 1.050 174 D HN 0.847 nan 8.370 nan 0.000 0.426 175 N N -1.657 117.053 118.700 0.016 0.000 2.714 175 N HA -0.271 4.468 4.740 -0.001 0.000 0.253 175 N C -0.065 175.439 175.510 -0.010 0.000 1.024 175 N CA 0.246 53.299 53.050 0.006 0.000 0.726 175 N CB -0.650 37.891 38.487 0.090 0.000 0.908 175 N HN 0.341 nan 8.380 nan 0.000 0.542 176 L N 0.632 121.832 121.223 -0.038 0.000 2.462 176 L HA 0.208 4.548 4.340 -0.001 0.000 0.272 176 L C 0.381 177.229 176.870 -0.037 0.000 1.166 176 L CA 0.618 55.438 54.840 -0.034 0.000 0.880 176 L CB 1.201 43.228 42.059 -0.054 0.000 1.142 176 L HN 0.162 nan 8.230 nan 0.000 0.473 177 S N 5.653 121.359 115.700 0.009 0.000 2.499 177 S HA 0.687 5.157 4.470 -0.001 0.000 0.279 177 S C -0.397 174.243 174.600 0.067 0.000 1.219 177 S CA -0.544 57.687 58.200 0.052 0.000 1.062 177 S CB 0.043 63.281 63.200 0.064 0.000 0.978 177 S HN 0.510 nan 8.310 nan 0.000 0.489 178 I N 6.079 126.695 120.570 0.076 0.000 2.512 178 I HA 0.502 4.672 4.170 -0.001 0.000 0.287 178 I C -0.466 175.749 176.117 0.164 0.000 1.069 178 I CA -0.774 60.548 61.300 0.037 0.000 1.056 178 I CB 1.425 39.329 38.000 -0.161 0.000 1.229 178 I HN 0.657 nan 8.210 nan 0.000 0.429 179 W N 4.157 125.415 121.300 -0.070 0.000 2.762 179 W HA 0.702 5.361 4.660 -0.001 0.000 0.355 179 W C -0.647 175.853 176.519 -0.032 0.000 1.124 179 W CA -1.098 56.217 57.345 -0.050 0.000 1.141 179 W CB 0.706 30.116 29.460 -0.084 0.000 1.432 179 W HN 0.491 nan 8.180 nan 0.000 0.586 180 E N 0.626 120.918 120.200 0.155 0.000 7.468 180 E HA -0.189 4.161 4.350 -0.001 0.000 0.282 180 E C 1.172 177.754 176.600 -0.031 0.000 0.816 180 E CA 0.928 57.336 56.400 0.013 0.000 1.479 180 E CB -0.836 28.750 29.700 -0.190 0.000 0.915 180 E HN 0.662 nan 8.360 nan 0.000 0.264 181 S N 1.698 117.411 115.700 0.020 0.000 2.392 181 S HA -0.231 4.238 4.470 -0.001 0.000 0.232 181 S C 1.826 176.386 174.600 -0.068 0.000 1.041 181 S CA 1.767 59.969 58.200 0.003 0.000 1.026 181 S CB -0.240 62.998 63.200 0.063 0.000 0.845 181 S HN 0.677 nan 8.310 nan 0.000 0.465 182 G N 1.560 110.284 108.800 -0.127 0.000 2.421 182 G HA2 0.072 4.032 3.960 -0.001 0.000 0.216 182 G HA3 0.072 4.032 3.960 -0.001 0.000 0.216 182 G C 1.701 176.477 174.900 -0.207 0.000 1.171 182 G CA 0.923 45.891 45.100 -0.221 0.000 0.775 182 G HN 0.832 nan 8.290 nan 0.000 0.543 183 A N 0.542 123.244 122.820 -0.197 0.000 1.930 183 A HA 0.117 4.437 4.320 -0.001 0.000 0.217 183 A C 2.388 179.907 177.584 -0.108 0.000 1.175 183 A CA 1.122 53.056 52.037 -0.172 0.000 0.627 183 A CB -0.302 18.549 19.000 -0.249 0.000 0.815 183 A HN 0.383 nan 8.150 nan 0.000 0.443 184 I N -0.229 120.285 120.570 -0.093 0.000 2.252 184 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 184 I C 2.306 178.399 176.117 -0.039 0.000 1.102 184 I CA 0.939 62.213 61.300 -0.043 0.000 1.385 184 I CB -0.283 37.696 38.000 -0.036 0.000 1.064 184 I HN 0.292 nan 8.210 nan 0.000 0.414 185 L N 0.100 121.270 121.223 -0.088 0.000 2.046 185 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 185 L C 2.539 179.292 176.870 -0.195 0.000 1.077 185 L CA 1.391 56.157 54.840 -0.124 0.000 0.747 185 L CB -0.525 41.462 42.059 -0.120 0.000 0.896 185 L HN 0.302 nan 8.230 nan 0.000 0.432 186 L N -1.005 120.096 121.223 -0.203 0.000 2.141 186 L HA -0.247 4.092 4.340 -0.001 0.000 0.209 186 L C 2.729 179.458 176.870 -0.234 0.000 1.094 186 L CA 1.019 55.679 54.840 -0.299 0.000 0.763 186 L CB -0.734 41.211 42.059 -0.189 0.000 0.908 186 L HN 0.420 nan 8.230 nan 0.000 0.437 187 H N 0.594 119.557 119.070 -0.178 0.000 2.357 187 H HA -0.132 4.424 4.556 -0.001 0.000 0.301 187 H C 2.247 177.522 175.328 -0.088 0.000 1.082 187 H CA 1.521 57.502 56.048 -0.112 0.000 1.342 187 H CB 0.226 29.939 29.762 -0.081 0.000 1.389 187 H HN 0.279 nan 8.280 nan 0.000 0.511 188 L N 0.749 121.896 121.223 -0.126 0.000 2.005 188 L HA -0.149 4.190 4.340 -0.001 0.000 0.207 188 L C 3.094 179.957 176.870 -0.012 0.000 1.072 188 L CA 1.292 56.106 54.840 -0.043 0.000 0.744 188 L CB -0.620 41.456 42.059 0.029 0.000 0.895 188 L HN 0.193 nan 8.230 nan 0.000 0.433 189 V N -2.284 117.505 119.914 -0.208 0.000 2.332 189 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 189 V C 2.002 177.967 176.094 -0.214 0.000 1.055 189 V CA 2.323 64.453 62.300 -0.283 0.000 1.038 189 V CB -1.051 30.365 31.823 -0.678 0.000 0.651 189 V HN 0.387 nan 8.190 nan 0.000 0.450 190 N N 0.844 119.336 118.700 -0.347 0.000 2.084 190 N HA -0.177 4.562 4.740 -0.001 0.000 0.190 190 N C 1.891 177.435 175.510 0.057 0.000 1.030 190 N CA 2.077 55.070 53.050 -0.095 0.000 0.849 190 N CB -0.385 38.029 38.487 -0.123 0.000 1.012 190 N HN 0.661 nan 8.380 nan 0.000 0.423 191 K N -0.708 119.656 120.400 -0.060 0.000 2.057 191 K HA -0.192 4.127 4.320 -0.001 0.000 0.207 191 K C 2.003 178.722 176.600 0.198 0.000 1.049 191 K CA 1.027 57.309 56.287 -0.008 0.000 0.931 191 K CB -0.260 32.130 32.500 -0.184 0.000 0.714 191 K HN 0.255 nan 8.250 nan 0.000 0.440 192 Y N -0.019 120.419 120.300 0.230 0.000 2.181 192 Y HA -0.316 4.234 4.550 -0.001 0.000 0.288 192 Y C 2.149 178.170 175.900 0.203 0.000 1.146 192 Y CA 1.997 60.247 58.100 0.250 0.000 1.164 192 Y CB -0.387 38.128 38.460 0.091 0.000 0.982 192 Y HN 0.204 nan 8.280 nan 0.000 0.515 193 Y N 1.417 121.874 120.300 0.261 0.000 2.181 193 Y HA -0.224 4.326 4.550 -0.001 0.000 0.288 193 Y C 2.507 178.458 175.900 0.085 0.000 1.146 193 Y CA 2.170 60.399 58.100 0.215 0.000 1.164 193 Y CB -0.595 38.074 38.460 0.348 0.000 0.982 193 Y HN 0.153 nan 8.280 nan 0.000 0.515 194 K N 0.160 120.554 120.400 -0.010 0.000 2.148 194 K HA -0.171 4.148 4.320 -0.001 0.000 0.204 194 K C 1.807 178.326 176.600 -0.135 0.000 1.050 194 K CA 1.792 58.005 56.287 -0.123 0.000 0.942 194 K CB -0.102 32.391 32.500 -0.013 0.000 0.724 194 K HN 0.465 nan 8.250 nan 0.000 0.446 195 E N -0.773 119.364 120.200 -0.105 0.000 2.170 195 E HA -0.081 4.268 4.350 -0.001 0.000 0.191 195 E C 1.560 178.052 176.600 -0.180 0.000 0.981 195 E CA 1.529 57.859 56.400 -0.116 0.000 0.830 195 E CB 0.366 30.028 29.700 -0.064 0.000 0.775 195 E HN 0.478 nan 8.360 nan 0.000 0.470 196 T N -4.051 110.342 114.554 -0.269 0.000 2.985 196 T HA 0.278 4.628 4.350 -0.001 0.000 0.254 196 T C 1.463 176.073 174.700 -0.151 0.000 1.021 196 T CA 0.411 62.367 62.100 -0.239 0.000 0.957 196 T CB 0.938 69.570 68.868 -0.394 0.000 1.047 196 T HN 0.200 nan 8.240 nan 0.000 0.511 197 G N 1.912 110.584 108.800 -0.213 0.000 2.153 197 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.252 197 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.252 197 G C -0.146 174.798 174.900 0.074 0.000 0.994 197 G CA 0.237 45.198 45.100 -0.232 0.000 0.698 197 G HN 0.884 nan 8.290 nan 0.000 0.521 198 N N 0.261 119.115 118.700 0.257 0.000 2.491 198 N HA 0.436 5.175 4.740 -0.001 0.000 0.274 198 N C -2.586 173.285 175.510 0.601 0.000 1.023 198 N CA -2.003 51.284 53.050 0.395 0.000 0.902 198 N CB 2.078 40.733 38.487 0.279 0.000 1.267 198 N HN -0.025 nan 8.380 nan 0.000 0.503 199 P HA 0.031 nan 4.420 nan 0.000 0.232 199 P C 0.071 177.477 177.300 0.177 0.000 1.738 199 P CA -0.035 63.174 63.100 0.181 0.000 0.948 199 P CB -0.138 31.397 31.700 -0.274 0.000 1.943 200 L N 2.271 123.602 121.223 0.181 0.000 2.513 200 L HA -0.023 4.317 4.340 -0.001 0.000 0.272 200 L C 1.381 178.193 176.870 -0.097 0.000 1.187 200 L CA 0.271 55.070 54.840 -0.068 0.000 0.895 200 L CB -0.178 41.650 42.059 -0.386 0.000 1.147 200 L HN 0.273 nan 8.230 nan 0.000 0.483 201 L N 3.506 124.675 121.223 -0.092 0.000 4.625 201 L HA -0.311 4.028 4.340 -0.001 0.000 0.428 201 L C 0.314 177.260 176.870 0.126 0.000 1.129 201 L CA 0.851 55.649 54.840 -0.070 0.000 0.978 201 L CB -1.877 40.095 42.059 -0.145 0.000 2.043 201 L HN 0.755 nan 8.230 nan 0.000 0.847 202 W N -0.890 120.332 121.300 -0.129 0.000 4.144 202 W HA 0.639 5.298 4.660 -0.001 0.000 0.424 202 W C -0.240 176.200 176.519 -0.133 0.000 1.350 202 W CA 0.120 57.397 57.345 -0.114 0.000 0.963 202 W CB 1.700 31.087 29.460 -0.121 0.000 2.002 202 W HN -0.174 nan 8.180 nan 0.000 0.639 203 S N 0.118 115.407 115.700 -0.686 0.000 2.580 203 S HA 0.094 4.563 4.470 -0.001 0.000 0.281 203 S C -0.904 173.132 174.600 -0.941 0.000 1.129 203 S CA -0.109 57.684 58.200 -0.679 0.000 0.862 203 S CB 0.905 63.793 63.200 -0.520 0.000 1.090 203 S HN 0.472 nan 8.310 nan 0.000 0.451 204 D N 1.142 121.197 120.400 -0.575 0.000 2.340 204 D HA 0.206 4.846 4.640 -0.001 0.000 0.217 204 D C -0.028 176.111 176.300 -0.268 0.000 1.081 204 D CA -0.052 53.682 54.000 -0.445 0.000 0.842 204 D CB 0.058 40.758 40.800 -0.166 0.000 0.934 204 D HN 0.391 nan 8.370 nan 0.000 0.511 205 D N 0.216 120.437 120.400 -0.297 0.000 2.349 205 D HA 0.097 4.737 4.640 -0.001 0.000 0.232 205 D C 1.074 177.243 176.300 -0.218 0.000 1.071 205 D CA -0.741 53.143 54.000 -0.193 0.000 0.832 205 D CB 1.192 41.905 40.800 -0.144 0.000 1.086 205 D HN -0.083 nan 8.370 nan 0.000 0.504 206 L N 4.827 125.962 121.223 -0.148 0.000 2.129 206 L HA -0.102 4.237 4.340 -0.001 0.000 0.212 206 L C 1.837 178.647 176.870 -0.100 0.000 1.087 206 L CA 2.474 57.243 54.840 -0.118 0.000 0.757 206 L CB -0.750 41.277 42.059 -0.053 0.000 0.896 206 L HN 0.564 nan 8.230 nan 0.000 0.434 207 A N -0.811 121.957 122.820 -0.085 0.000 1.877 207 A HA -0.204 4.115 4.320 -0.001 0.000 0.216 207 A C 2.021 179.566 177.584 -0.065 0.000 1.186 207 A CA 1.813 53.815 52.037 -0.059 0.000 0.620 207 A CB -0.828 18.144 19.000 -0.046 0.000 0.822 207 A HN 0.525 nan 8.150 nan 0.000 0.443 208 D N -0.415 119.922 120.400 -0.106 0.000 2.144 208 D HA -0.127 4.512 4.640 -0.001 0.000 0.200 208 D C 2.210 178.426 176.300 -0.140 0.000 0.978 208 D CA 1.278 55.214 54.000 -0.108 0.000 0.833 208 D CB -0.382 40.324 40.800 -0.157 0.000 0.961 208 D HN 0.628 nan 8.370 nan 0.000 0.470 209 Q N 0.328 119.969 119.800 -0.265 0.000 2.084 209 Q HA -0.117 4.223 4.340 -0.001 0.000 0.202 209 Q C 2.307 178.318 176.000 0.019 0.000 0.978 209 Q CA 1.662 57.284 55.803 -0.302 0.000 0.844 209 Q CB -0.132 28.359 28.738 -0.412 0.000 0.898 209 Q HN 0.306 nan 8.270 nan 0.000 0.426 210 S N 0.432 116.140 115.700 0.014 0.000 2.382 210 S HA -0.170 4.299 4.470 -0.001 0.000 0.228 210 S C 1.908 176.556 174.600 0.080 0.000 1.027 210 S CA 0.751 58.986 58.200 0.059 0.000 0.991 210 S CB -0.117 63.090 63.200 0.012 0.000 0.823 210 S HN 0.211 nan 8.310 nan 0.000 0.469 211 Q N 1.325 121.172 119.800 0.077 0.000 2.079 211 Q HA 0.151 4.491 4.340 -0.001 0.000 0.200 211 Q C 2.345 178.515 176.000 0.283 0.000 0.974 211 Q CA 1.284 57.165 55.803 0.131 0.000 0.840 211 Q CB -0.666 28.170 28.738 0.163 0.000 0.898 211 Q HN 0.643 nan 8.270 nan 0.000 0.430 212 I N 0.977 121.719 120.570 0.287 0.000 2.163 212 I HA -0.316 3.854 4.170 -0.001 0.000 0.243 212 I C 1.865 178.223 176.117 0.402 0.000 1.085 212 I CA 1.173 62.706 61.300 0.388 0.000 1.347 212 I CB -0.369 37.859 38.000 0.380 0.000 1.044 212 I HN 0.300 nan 8.210 nan 0.000 0.408 213 N N 0.528 119.443 118.700 0.358 0.000 2.223 213 N HA -0.150 4.590 4.740 -0.001 0.000 0.185 213 N C 1.960 177.715 175.510 0.409 0.000 1.016 213 N CA 0.991 54.275 53.050 0.390 0.000 0.863 213 N CB -0.107 38.616 38.487 0.393 0.000 0.983 213 N HN 0.346 nan 8.380 nan 0.000 0.429 214 A N 0.886 123.844 122.820 0.229 0.000 1.845 214 A HA -0.151 4.169 4.320 -0.001 0.000 0.215 214 A C 1.722 179.376 177.584 0.116 0.000 1.195 214 A CA 1.163 53.238 52.037 0.065 0.000 0.616 214 A CB -1.162 17.722 19.000 -0.192 0.000 0.832 214 A HN 0.428 nan 8.150 nan 0.000 0.443 215 W N -0.645 120.817 121.300 0.271 0.000 2.363 215 W HA -0.100 4.560 4.660 -0.000 0.000 0.296 215 W C 2.034 178.786 176.519 0.389 0.000 1.212 215 W CA 0.909 58.486 57.345 0.388 0.000 1.260 215 W CB -0.371 29.308 29.460 0.364 0.000 1.131 215 W HN 0.387 nan 8.180 nan 0.000 0.530 216 L N -0.665 120.834 121.223 0.460 0.000 1.994 216 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 216 L C 2.092 178.997 176.870 0.058 0.000 1.071 216 L CA 1.870 56.828 54.840 0.197 0.000 0.745 216 L CB -1.362 40.739 42.059 0.071 0.000 0.892 216 L HN -0.050 nan 8.230 nan 0.000 0.431 217 F N -1.340 118.693 119.950 0.140 0.000 2.126 217 F HA -0.264 4.263 4.527 -0.000 0.000 0.299 217 F C 2.323 178.200 175.800 0.129 0.000 1.096 217 F CA 1.937 59.992 58.000 0.091 0.000 1.255 217 F CB -0.683 38.357 39.000 0.067 0.000 0.997 217 F HN 0.177 nan 8.300 nan 0.000 0.479 218 F N 0.984 121.045 119.950 0.185 0.000 2.126 218 F HA -0.260 4.267 4.527 -0.001 0.000 0.299 218 F C 2.589 178.424 175.800 0.058 0.000 1.096 218 F CA 1.774 59.843 58.000 0.117 0.000 1.255 218 F CB -0.850 38.221 39.000 0.118 0.000 0.997 218 F HN -0.044 nan 8.300 nan 0.000 0.479 219 Q N 0.198 119.951 119.800 -0.079 0.000 2.046 219 Q HA -0.165 4.174 4.340 -0.001 0.000 0.200 219 Q C 2.277 178.035 176.000 -0.403 0.000 0.975 219 Q CA 2.678 58.153 55.803 -0.547 0.000 0.836 219 Q CB -0.694 27.507 28.738 -0.895 0.000 0.896 219 Q HN 0.576 nan 8.270 nan 0.000 0.428 220 T N -2.144 112.261 114.554 -0.249 0.000 3.023 220 T HA -0.027 4.322 4.350 -0.001 0.000 0.266 220 T C 1.870 176.485 174.700 -0.142 0.000 1.093 220 T CA 1.396 63.367 62.100 -0.216 0.000 1.129 220 T CB -0.157 68.601 68.868 -0.184 0.000 0.899 220 T HN 0.277 nan 8.240 nan 0.000 0.491 221 S N -0.128 115.540 115.700 -0.053 0.000 2.506 221 S HA 0.429 4.898 4.470 -0.001 0.000 0.219 221 S C 2.002 176.591 174.600 -0.019 0.000 1.031 221 S CA 0.227 58.431 58.200 0.007 0.000 0.911 221 S CB -0.043 63.232 63.200 0.125 0.000 0.812 221 S HN 0.570 nan 8.310 nan 0.000 0.497 222 G N -0.508 108.243 108.800 -0.081 0.000 2.944 222 G HA2 0.234 4.193 3.960 -0.001 0.000 0.223 222 G HA3 0.234 4.193 3.960 -0.001 0.000 0.223 222 G C 0.966 175.737 174.900 -0.215 0.000 1.071 222 G CA -0.075 44.961 45.100 -0.106 0.000 0.806 222 G HN 0.542 nan 8.290 nan 0.000 0.538 223 H N 0.027 118.813 119.070 -0.473 0.000 2.332 223 H HA 0.267 4.822 4.556 -0.001 0.000 0.316 223 H C 2.781 177.807 175.328 -0.502 0.000 1.069 223 H CA 0.712 56.464 56.048 -0.493 0.000 1.484 223 H CB 0.440 29.810 29.762 -0.652 0.000 1.496 223 H HN 0.186 nan 8.280 nan 0.000 0.623 224 A N 1.567 123.906 122.820 -0.802 0.000 1.908 224 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 224 A C -0.412 176.815 177.584 -0.596 0.000 1.181 224 A CA 1.658 52.966 52.037 -1.216 0.000 0.627 224 A CB -1.423 16.687 19.000 -1.484 0.000 0.818 224 A HN 0.423 nan 8.150 nan 0.000 0.445 225 P HA -0.130 nan 4.420 nan 0.000 0.217 225 P C 1.613 178.835 177.300 -0.130 0.000 1.150 225 P CA 1.079 64.074 63.100 -0.174 0.000 0.832 225 P CB -0.111 31.528 31.700 -0.101 0.000 0.787 226 M N -1.612 117.931 119.600 -0.095 0.000 2.200 226 M HA -0.042 4.437 4.480 -0.001 0.000 0.265 226 M C 2.179 178.495 176.300 0.027 0.000 1.066 226 M CA 1.400 56.723 55.300 0.037 0.000 1.127 226 M CB -1.363 31.306 32.600 0.115 0.000 1.379 226 M HN -0.012 nan 8.290 nan 0.000 0.420 227 I N 0.000 120.535 120.570 -0.059 0.000 2.202 227 I HA -0.187 3.983 4.170 -0.001 0.000 0.242 227 I C 2.614 178.798 176.117 0.111 0.000 1.091 227 I CA 1.421 62.750 61.300 0.048 0.000 1.368 227 I CB -0.980 37.035 38.000 0.025 0.000 1.058 227 I HN 0.317 nan 8.210 nan 0.000 0.410 228 G N 0.020 108.856 108.800 0.059 0.000 2.440 228 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.218 228 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.218 228 G C 1.568 176.489 174.900 0.035 0.000 1.154 228 G CA 0.598 45.758 45.100 0.099 0.000 0.767 228 G HN 0.273 nan 8.290 nan 0.000 0.552 229 Q N 0.527 120.249 119.800 -0.130 0.000 2.123 229 Q HA 0.151 4.491 4.340 -0.001 0.000 0.199 229 Q C 2.903 178.870 176.000 -0.056 0.000 0.966 229 Q CA 1.288 56.896 55.803 -0.326 0.000 0.845 229 Q CB -0.956 27.091 28.738 -1.152 0.000 0.907 229 Q HN 0.434 nan 8.270 nan 0.000 0.439 230 A N 0.470 123.330 122.820 0.067 0.000 1.933 230 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 230 A C 2.205 179.942 177.584 0.255 0.000 1.175 230 A CA 1.150 53.349 52.037 0.271 0.000 0.628 230 A CB -0.699 18.463 19.000 0.271 0.000 0.814 230 A HN 0.334 nan 8.150 nan 0.000 0.444 231 L N -1.776 119.611 121.223 0.275 0.000 2.027 231 L HA -0.187 4.153 4.340 -0.001 0.000 0.206 231 L C 2.623 179.742 176.870 0.415 0.000 1.074 231 L CA 1.775 56.853 54.840 0.398 0.000 0.745 231 L CB -0.689 41.645 42.059 0.458 0.000 0.898 231 L HN 0.648 nan 8.230 nan 0.000 0.433 232 H N 0.091 119.304 119.070 0.239 0.000 2.265 232 H HA -0.247 4.309 4.556 -0.001 0.000 0.295 232 H C 1.946 177.282 175.328 0.013 0.000 1.084 232 H CA 2.200 58.335 56.048 0.144 0.000 1.261 232 H CB -0.369 29.264 29.762 -0.215 0.000 1.360 232 H HN 0.198 nan 8.280 nan 0.000 0.487 233 F N -0.407 119.569 119.950 0.043 0.000 2.451 233 F HA -0.006 4.520 4.527 -0.001 0.000 0.299 233 F C 2.746 178.488 175.800 -0.096 0.000 1.101 233 F CA 1.076 59.050 58.000 -0.043 0.000 1.436 233 F CB -0.030 38.998 39.000 0.046 0.000 1.074 233 F HN 0.162 nan 8.300 nan 0.000 0.553 234 R N -1.233 119.248 120.500 -0.031 0.000 2.156 234 R HA -0.011 4.328 4.340 -0.001 0.000 0.207 234 R C 1.022 176.949 176.300 -0.622 0.000 1.040 234 R CA 1.262 57.153 56.100 -0.348 0.000 1.013 234 R CB -0.104 29.869 30.300 -0.544 0.000 0.931 234 R HN 0.302 nan 8.270 nan 0.000 0.465 235 Y N -2.520 117.633 120.300 -0.246 0.000 2.512 235 Y HA 0.272 4.821 4.550 -0.001 0.000 0.268 235 Y C 0.530 175.915 175.900 -0.857 0.000 1.102 235 Y CA -0.382 57.331 58.100 -0.644 0.000 1.261 235 Y CB 0.768 38.591 38.460 -1.061 0.000 1.250 235 Y HN -0.071 nan 8.280 nan 0.000 0.506 236 F N -1.919 118.007 119.950 -0.040 0.000 2.746 236 F HA 0.223 4.749 4.527 -0.001 0.000 0.320 236 F C 0.778 176.384 175.800 -0.323 0.000 1.097 236 F CA -0.491 57.430 58.000 -0.132 0.000 1.195 236 F CB -0.055 38.928 39.000 -0.029 0.000 1.056 236 F HN -0.012 nan 8.300 nan 0.000 0.562 237 H N 0.978 119.753 119.070 -0.492 0.000 2.615 237 H HA 0.041 4.596 4.556 -0.001 0.000 0.363 237 H C 1.456 176.738 175.328 -0.075 0.000 1.148 237 H CA 0.535 56.346 56.048 -0.396 0.000 1.401 237 H CB 1.570 31.135 29.762 -0.328 0.000 1.461 237 H HN 0.233 nan 8.280 nan 0.000 0.588 238 S N 2.524 117.947 115.700 -0.461 0.000 2.400 238 S HA -0.157 4.312 4.470 -0.001 0.000 0.232 238 S C 0.852 175.370 174.600 -0.137 0.000 1.025 238 S CA 0.889 58.937 58.200 -0.253 0.000 0.993 238 S CB 0.190 63.230 63.200 -0.266 0.000 0.808 238 S HN 0.701 nan 8.310 nan 0.000 0.478 239 Q N 0.609 120.349 119.800 -0.100 0.000 2.387 239 Q HA 0.476 4.816 4.340 -0.001 0.000 0.273 239 Q C -1.399 174.714 176.000 0.190 0.000 1.089 239 Q CA -0.915 54.934 55.803 0.076 0.000 0.824 239 Q CB 1.608 30.416 28.738 0.116 0.000 1.367 239 Q HN 0.304 nan 8.270 nan 0.000 0.443 240 K N 3.576 124.049 120.400 0.121 0.000 2.248 240 K HA 0.431 4.751 4.320 -0.001 0.000 0.281 240 K C -1.271 175.398 176.600 0.115 0.000 1.054 240 K CA -0.184 56.170 56.287 0.110 0.000 0.903 240 K CB 0.441 32.969 32.500 0.047 0.000 1.077 240 K HN 0.523 nan 8.250 nan 0.000 0.474 241 I N 4.887 125.536 120.570 0.131 0.000 2.517 241 I HA 0.187 4.356 4.170 -0.001 0.000 0.280 241 I C 0.710 176.834 176.117 0.011 0.000 1.061 241 I CA -0.595 60.746 61.300 0.068 0.000 1.091 241 I CB 1.840 39.883 38.000 0.071 0.000 1.205 241 I HN 0.775 nan 8.210 nan 0.000 0.459 242 A N 3.950 126.769 122.820 -0.001 0.000 1.940 242 A HA -0.199 4.121 4.320 -0.001 0.000 0.219 242 A C 2.405 179.960 177.584 -0.050 0.000 1.176 242 A CA 2.425 54.451 52.037 -0.018 0.000 0.631 242 A CB -0.501 18.491 19.000 -0.013 0.000 0.814 242 A HN 0.791 nan 8.150 nan 0.000 0.446 243 S N 0.277 115.936 115.700 -0.069 0.000 2.370 243 S HA -0.040 4.429 4.470 -0.001 0.000 0.226 243 S C 2.104 176.595 174.600 -0.183 0.000 1.033 243 S CA 1.536 59.672 58.200 -0.105 0.000 1.011 243 S CB -0.789 62.353 63.200 -0.096 0.000 0.852 243 S HN 0.983 nan 8.310 nan 0.000 0.457 244 A N 1.387 124.051 122.820 -0.259 0.000 1.898 244 A HA 0.093 4.413 4.320 -0.001 0.000 0.216 244 A C 2.441 179.886 177.584 -0.233 0.000 1.181 244 A CA 1.596 53.342 52.037 -0.484 0.000 0.620 244 A CB -1.091 17.256 19.000 -1.087 0.000 0.819 244 A HN 0.475 nan 8.150 nan 0.000 0.442 245 V N -0.066 119.808 119.914 -0.067 0.000 2.358 245 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 245 V C 2.495 178.614 176.094 0.043 0.000 1.047 245 V CA 2.233 64.580 62.300 0.078 0.000 1.035 245 V CB -0.672 31.182 31.823 0.052 0.000 0.658 245 V HN 0.733 nan 8.190 nan 0.000 0.452 246 E N 0.261 120.444 120.200 -0.029 0.000 2.077 246 E HA -0.269 4.080 4.350 -0.001 0.000 0.193 246 E C 2.434 178.987 176.600 -0.078 0.000 0.989 246 E CA 1.314 57.694 56.400 -0.033 0.000 0.800 246 E CB -0.076 29.596 29.700 -0.046 0.000 0.746 246 E HN 0.487 nan 8.360 nan 0.000 0.452 247 R N -0.487 119.893 120.500 -0.200 0.000 2.094 247 R HA -0.221 4.119 4.340 -0.001 0.000 0.239 247 R C 2.079 178.149 176.300 -0.382 0.000 1.137 247 R CA 2.166 58.041 56.100 -0.375 0.000 0.943 247 R CB -0.413 29.486 30.300 -0.667 0.000 0.850 247 R HN 0.286 nan 8.270 nan 0.000 0.433 248 Y N -0.192 120.120 120.300 0.020 0.000 2.337 248 Y HA -0.050 4.499 4.550 -0.001 0.000 0.293 248 Y C 2.619 178.574 175.900 0.092 0.000 1.123 248 Y CA 1.395 59.537 58.100 0.070 0.000 1.201 248 Y CB -0.101 38.428 38.460 0.115 0.000 1.011 248 Y HN 0.147 nan 8.280 nan 0.000 0.545 249 T N -0.472 114.202 114.554 0.200 0.000 2.821 249 T HA -0.160 4.189 4.350 -0.001 0.000 0.267 249 T C 1.150 175.944 174.700 0.158 0.000 1.046 249 T CA 1.614 63.819 62.100 0.175 0.000 1.139 249 T CB -0.324 68.621 68.868 0.129 0.000 0.871 249 T HN 0.269 nan 8.240 nan 0.000 0.454 250 D N 0.804 121.266 120.400 0.104 0.000 2.097 250 D HA -0.076 4.563 4.640 -0.001 0.000 0.195 250 D C 2.241 178.618 176.300 0.129 0.000 0.989 250 D CA 1.033 55.093 54.000 0.099 0.000 0.827 250 D CB -0.374 40.450 40.800 0.040 0.000 0.966 250 D HN 0.326 nan 8.370 nan 0.000 0.456 251 E N 0.661 120.926 120.200 0.108 0.000 2.085 251 E HA -0.128 4.221 4.350 -0.001 0.000 0.194 251 E C 2.002 178.713 176.600 0.185 0.000 0.994 251 E CA 0.754 57.231 56.400 0.130 0.000 0.801 251 E CB -0.292 29.477 29.700 0.115 0.000 0.743 251 E HN 0.057 nan 8.360 nan 0.000 0.453 252 V N 0.507 120.553 119.914 0.218 0.000 2.407 252 V HA -0.202 3.917 4.120 -0.001 0.000 0.248 252 V C 2.559 178.880 176.094 0.378 0.000 1.055 252 V CA 2.103 64.572 62.300 0.281 0.000 1.049 252 V CB -0.504 31.492 31.823 0.289 0.000 0.662 252 V HN 0.232 nan 8.190 nan 0.000 0.455 253 R N -0.535 120.162 120.500 0.327 0.000 2.148 253 R HA -0.091 4.249 4.340 -0.001 0.000 0.223 253 R C 2.537 179.040 176.300 0.337 0.000 1.088 253 R CA 1.079 57.412 56.100 0.389 0.000 0.985 253 R CB -0.158 30.351 30.300 0.348 0.000 0.880 253 R HN 0.414 nan 8.270 nan 0.000 0.451 254 R N -0.007 120.645 120.500 0.252 0.000 2.073 254 R HA -0.069 4.271 4.340 -0.001 0.000 0.229 254 R C 1.955 178.387 176.300 0.220 0.000 1.120 254 R CA 1.152 57.381 56.100 0.216 0.000 0.967 254 R CB -0.054 30.349 30.300 0.171 0.000 0.862 254 R HN 0.052 nan 8.270 nan 0.000 0.436 255 V N 0.457 120.502 119.914 0.218 0.000 2.255 255 V HA -0.291 3.828 4.120 -0.001 0.000 0.247 255 V C 1.944 178.081 176.094 0.072 0.000 1.051 255 V CA 1.897 64.315 62.300 0.197 0.000 1.018 255 V CB -0.697 31.158 31.823 0.054 0.000 0.641 255 V HN 0.350 nan 8.190 nan 0.000 0.445 256 Y N 1.199 121.467 120.300 -0.053 0.000 2.165 256 Y HA -0.177 4.373 4.550 -0.001 0.000 0.286 256 Y C 2.567 178.261 175.900 -0.343 0.000 1.155 256 Y CA 1.769 59.628 58.100 -0.402 0.000 1.164 256 Y CB -1.089 36.700 38.460 -1.119 0.000 0.978 256 Y HN 0.290 nan 8.280 nan 0.000 0.513 257 G N -0.448 108.377 108.800 0.043 0.000 2.469 257 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.219 257 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.219 257 G C 1.779 176.764 174.900 0.142 0.000 1.150 257 G CA 1.595 46.832 45.100 0.227 0.000 0.763 257 G HN 0.300 nan 8.290 nan 0.000 0.561 258 V N 0.334 120.337 119.914 0.149 0.000 2.287 258 V HA -0.191 3.929 4.120 -0.001 0.000 0.248 258 V C 3.021 179.200 176.094 0.141 0.000 1.053 258 V CA 1.648 64.045 62.300 0.162 0.000 1.027 258 V CB -0.552 31.417 31.823 0.244 0.000 0.646 258 V HN 0.265 nan 8.190 nan 0.000 0.447 259 V N -0.034 119.915 119.914 0.058 0.000 2.295 259 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 259 V C 2.558 178.479 176.094 -0.289 0.000 1.049 259 V CA 2.280 64.436 62.300 -0.240 0.000 1.024 259 V CB -0.638 30.864 31.823 -0.535 0.000 0.648 259 V HN 0.644 nan 8.190 nan 0.000 0.447 260 E N 0.154 120.277 120.200 -0.128 0.000 2.070 260 E HA -0.312 4.037 4.350 -0.001 0.000 0.197 260 E C 2.152 178.729 176.600 -0.037 0.000 1.004 260 E CA 2.371 58.758 56.400 -0.021 0.000 0.805 260 E CB -0.413 29.428 29.700 0.236 0.000 0.744 260 E HN 0.538 nan 8.360 nan 0.000 0.451 261 M N -0.495 119.108 119.600 0.006 0.000 2.086 261 M HA -0.135 4.345 4.480 -0.001 0.000 0.261 261 M C 2.146 178.424 176.300 -0.037 0.000 1.067 261 M CA 1.981 57.285 55.300 0.007 0.000 1.116 261 M CB -0.195 32.430 32.600 0.043 0.000 1.348 261 M HN 0.232 nan 8.290 nan 0.000 0.407 262 A N 0.687 123.476 122.820 -0.051 0.000 1.865 262 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 262 A C 2.016 179.483 177.584 -0.195 0.000 1.191 262 A CA 1.901 53.892 52.037 -0.077 0.000 0.623 262 A CB -1.205 17.736 19.000 -0.098 0.000 0.826 262 A HN 0.603 nan 8.150 nan 0.000 0.444 263 L N -0.867 120.162 121.223 -0.323 0.000 2.046 263 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 263 L C 3.111 179.867 176.870 -0.191 0.000 1.077 263 L CA 1.082 55.715 54.840 -0.345 0.000 0.747 263 L CB -0.611 41.162 42.059 -0.476 0.000 0.896 263 L HN 0.445 nan 8.230 nan 0.000 0.432 264 A N 0.101 122.844 122.820 -0.128 0.000 1.908 264 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 264 A C 2.149 179.691 177.584 -0.070 0.000 1.181 264 A CA 1.821 53.812 52.037 -0.076 0.000 0.627 264 A CB -0.463 18.514 19.000 -0.039 0.000 0.818 264 A HN 0.491 nan 8.150 nan 0.000 0.445 265 E N -1.135 119.026 120.200 -0.065 0.000 2.204 265 E HA -0.169 4.181 4.350 -0.001 0.000 0.194 265 E C 2.244 178.811 176.600 -0.056 0.000 0.989 265 E CA 0.966 57.338 56.400 -0.048 0.000 0.824 265 E CB -0.072 29.611 29.700 -0.029 0.000 0.756 265 E HN 0.424 nan 8.360 nan 0.000 0.477 266 R N 0.882 121.333 120.500 -0.082 0.000 2.062 266 R HA -0.045 4.294 4.340 -0.001 0.000 0.229 266 R C 2.186 178.441 176.300 -0.075 0.000 1.128 266 R CA 1.273 57.324 56.100 -0.082 0.000 0.960 266 R CB -0.147 30.077 30.300 -0.127 0.000 0.855 266 R HN -0.079 nan 8.270 nan 0.000 0.432 267 R N 0.814 121.262 120.500 -0.087 0.000 2.091 267 R HA -0.127 4.213 4.340 -0.001 0.000 0.238 267 R C 1.927 178.188 176.300 -0.065 0.000 1.136 267 R CA 2.136 58.194 56.100 -0.069 0.000 0.959 267 R CB -0.421 29.836 30.300 -0.072 0.000 0.856 267 R HN 0.395 nan 8.270 nan 0.000 0.437 268 E N -0.629 119.531 120.200 -0.067 0.000 2.049 268 E HA -0.268 4.082 4.350 -0.001 0.000 0.198 268 E C 1.741 178.313 176.600 -0.046 0.000 1.007 268 E CA 1.709 58.071 56.400 -0.063 0.000 0.809 268 E CB -0.252 29.418 29.700 -0.051 0.000 0.749 268 E HN 0.487 nan 8.360 nan 0.000 0.450 269 A N 0.891 123.690 122.820 -0.034 0.000 1.855 269 A HA -0.164 4.156 4.320 -0.001 0.000 0.215 269 A C 2.172 179.752 177.584 -0.007 0.000 1.191 269 A CA 1.359 53.385 52.037 -0.019 0.000 0.613 269 A CB -0.874 18.116 19.000 -0.017 0.000 0.829 269 A HN 0.397 nan 8.150 nan 0.000 0.442 270 L N 0.578 121.795 121.223 -0.009 0.000 2.054 270 L HA -0.162 4.178 4.340 -0.001 0.000 0.220 270 L C 1.279 178.187 176.870 0.064 0.000 1.081 270 L CA 1.906 56.755 54.840 0.015 0.000 0.780 270 L CB -0.752 41.318 42.059 0.018 0.000 0.893 270 L HN 0.133 nan 8.230 nan 0.000 0.438 271 V N 2.782 122.727 119.914 0.051 0.000 2.031 271 V HA 0.082 4.202 4.120 -0.001 0.000 0.269 271 V C 0.470 176.612 176.094 0.081 0.000 1.799 271 V CA 0.929 63.282 62.300 0.087 0.000 1.717 271 V CB -1.931 29.826 31.823 -0.108 0.000 1.518 271 V HN 0.630 nan 8.190 nan 0.000 0.499 296 D N 1.549 121.951 120.400 0.003 0.000 2.453 296 D HA 0.315 4.954 4.640 -0.001 0.000 0.223 296 D C -0.982 175.221 176.300 -0.161 0.000 1.183 296 D CA 0.558 54.540 54.000 -0.030 0.000 0.933 296 D CB 0.166 40.937 40.800 -0.049 0.000 1.038 296 D HN 0.169 nan 8.370 nan 0.000 0.513 297 Y N 2.378 122.725 120.300 0.079 0.000 2.553 297 Y HA 0.423 4.972 4.550 -0.001 0.000 0.347 297 Y C -1.956 173.867 175.900 -0.129 0.000 1.019 297 Y CA -2.271 55.827 58.100 -0.002 0.000 1.032 297 Y CB 1.837 40.290 38.460 -0.012 0.000 1.284 297 Y HN 0.225 nan 8.280 nan 0.000 0.466 298 P HA 0.290 nan 4.420 nan 0.000 0.274 298 P C -1.087 175.803 177.300 -0.684 0.000 1.231 298 P CA -0.118 62.517 63.100 -0.775 0.000 0.790 298 P CB 1.806 32.782 31.700 -1.206 0.000 0.951 299 V N 2.675 122.079 119.914 -0.851 0.000 2.656 299 V HA 0.421 4.540 4.120 -0.001 0.000 0.307 299 V C -0.714 174.880 176.094 -0.833 0.000 1.051 299 V CA -0.341 61.563 62.300 -0.660 0.000 0.893 299 V CB 1.698 33.326 31.823 -0.325 0.000 0.999 299 V HN 0.622 nan 8.190 nan 0.000 0.426 300 W N 3.512 124.798 121.300 -0.023 0.000 2.820 300 W HA 0.579 5.238 4.660 -0.001 0.000 0.350 300 W C 0.958 177.389 176.519 -0.146 0.000 1.116 300 W CA -0.760 56.582 57.345 -0.004 0.000 1.146 300 W CB 1.393 30.873 29.460 0.033 0.000 1.433 300 W HN 0.366 nan 8.180 nan 0.000 0.561 301 L N 1.104 122.369 121.223 0.069 0.000 2.056 301 L HA -0.021 4.319 4.340 -0.001 0.000 0.207 301 L C 0.278 177.108 176.870 -0.066 0.000 1.078 301 L CA 0.953 55.613 54.840 -0.301 0.000 0.749 301 L CB -0.598 41.017 42.059 -0.740 0.000 0.901 301 L HN 0.147 nan 8.230 nan 0.000 0.433 302 V N -0.935 119.026 119.914 0.078 0.000 2.686 302 V HA 0.520 4.640 4.120 -0.001 0.000 0.306 302 V C 0.585 176.736 176.094 0.095 0.000 1.065 302 V CA -0.344 62.026 62.300 0.118 0.000 0.894 302 V CB 1.301 33.224 31.823 0.167 0.000 1.004 302 V HN 0.371 nan 8.190 nan 0.000 0.424 303 G N 2.968 111.810 108.800 0.070 0.000 2.225 303 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.267 303 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.267 303 G C 0.110 175.052 174.900 0.069 0.000 1.024 303 G CA 0.252 45.378 45.100 0.044 0.000 0.784 303 G HN 1.005 nan 8.290 nan 0.000 0.507 304 D N -1.007 119.466 120.400 0.122 0.000 2.704 304 D HA -0.188 4.451 4.640 -0.001 0.000 0.232 304 D C 0.637 177.087 176.300 0.250 0.000 1.183 304 D CA 2.119 56.230 54.000 0.185 0.000 0.647 304 D CB -1.036 39.811 40.800 0.079 0.000 1.013 304 D HN 1.268 nan 8.370 nan 0.000 0.415 305 K N -1.759 118.776 120.400 0.225 0.000 2.578 305 K HA 0.488 4.807 4.320 -0.001 0.000 0.269 305 K C -0.841 175.426 176.600 -0.556 0.000 0.941 305 K CA -1.144 55.078 56.287 -0.108 0.000 0.847 305 K CB 1.351 33.799 32.500 -0.086 0.000 1.397 305 K HN -0.051 nan 8.250 nan 0.000 0.422 306 L N 2.408 122.949 121.223 -1.136 0.000 2.453 306 L HA 0.348 4.687 4.340 -0.001 0.000 0.272 306 L C -0.433 176.151 176.870 -0.477 0.000 1.182 306 L CA 1.486 55.598 54.840 -1.214 0.000 0.858 306 L CB 0.716 42.021 42.059 -1.257 0.000 1.120 306 L HN 0.958 nan 8.230 nan 0.000 0.474 307 T N 1.484 115.877 114.554 -0.269 0.000 2.812 307 T HA 0.369 4.718 4.350 -0.001 0.000 0.294 307 T C 1.228 175.925 174.700 -0.004 0.000 1.159 307 T CA -0.176 61.885 62.100 -0.066 0.000 1.008 307 T CB 0.423 69.329 68.868 0.063 0.000 1.289 307 T HN 0.647 nan 8.240 nan 0.000 0.514 308 I N -0.665 119.936 120.570 0.052 0.000 2.850 308 I HA 0.144 4.314 4.170 -0.001 0.000 0.266 308 I C 2.330 178.538 176.117 0.151 0.000 1.257 308 I CA 1.156 62.487 61.300 0.051 0.000 1.465 308 I CB -0.876 37.129 38.000 0.008 0.000 1.091 308 I HN 0.664 nan 8.210 nan 0.000 0.467 309 A N 1.762 124.719 122.820 0.228 0.000 1.897 309 A HA -0.150 4.170 4.320 -0.001 0.000 0.215 309 A C 2.036 179.894 177.584 0.457 0.000 1.181 309 A CA 1.777 54.038 52.037 0.373 0.000 0.620 309 A CB -0.512 18.718 19.000 0.383 0.000 0.821 309 A HN 0.484 nan 8.150 nan 0.000 0.443 310 D N 0.147 120.749 120.400 0.337 0.000 2.103 310 D HA -0.069 4.570 4.640 -0.001 0.000 0.199 310 D C 2.012 178.405 176.300 0.156 0.000 0.978 310 D CA 1.030 55.283 54.000 0.422 0.000 0.829 310 D CB -0.275 40.788 40.800 0.439 0.000 0.981 310 D HN 0.402 nan 8.370 nan 0.000 0.464 311 L N 1.186 122.453 121.223 0.072 0.000 2.127 311 L HA -0.155 4.184 4.340 -0.001 0.000 0.211 311 L C 2.604 179.535 176.870 0.101 0.000 1.089 311 L CA 0.853 55.702 54.840 0.014 0.000 0.757 311 L CB -0.440 41.601 42.059 -0.030 0.000 0.899 311 L HN -0.030 nan 8.230 nan 0.000 0.434 312 A N -0.426 122.502 122.820 0.180 0.000 2.076 312 A HA -0.184 4.136 4.320 -0.001 0.000 0.220 312 A C 1.867 179.552 177.584 0.168 0.000 1.160 312 A CA 1.457 53.578 52.037 0.139 0.000 0.653 312 A CB -0.604 18.425 19.000 0.048 0.000 0.801 312 A HN 0.369 nan 8.150 nan 0.000 0.455 313 F N -0.897 119.155 119.950 0.169 0.000 2.569 313 F HA 0.014 4.540 4.527 -0.001 0.000 0.295 313 F C 2.195 178.120 175.800 0.208 0.000 1.115 313 F CA 0.618 58.764 58.000 0.242 0.000 1.450 313 F CB -0.461 38.643 39.000 0.173 0.000 1.107 313 F HN -0.002 nan 8.300 nan 0.000 0.563 314 V N 1.332 121.351 119.914 0.174 0.000 2.231 314 V HA -0.293 3.826 4.120 -0.001 0.000 0.250 314 V C -0.203 175.945 176.094 0.091 0.000 1.058 314 V CA 2.236 64.570 62.300 0.055 0.000 1.022 314 V CB -2.123 29.679 31.823 -0.034 0.000 0.640 314 V HN 0.186 nan 8.190 nan 0.000 0.445 315 P HA -0.145 nan 4.420 nan 0.000 0.216 315 P C 1.310 178.529 177.300 -0.134 0.000 1.150 315 P CA 1.648 64.676 63.100 -0.120 0.000 0.837 315 P CB -0.169 31.394 31.700 -0.229 0.000 0.786 316 W N -0.175 121.218 121.300 0.155 0.000 2.467 316 W HA -0.005 4.655 4.660 -0.000 0.000 0.275 316 W C 2.098 178.782 176.519 0.275 0.000 1.239 316 W CA 0.735 58.190 57.345 0.183 0.000 1.266 316 W CB -1.493 28.069 29.460 0.169 0.000 1.112 316 W HN 0.011 nan 8.180 nan 0.000 0.576 317 N N 0.372 119.384 118.700 0.519 0.000 2.120 317 N HA -0.181 4.558 4.740 -0.001 0.000 0.188 317 N C 0.981 176.651 175.510 0.265 0.000 1.024 317 N CA 1.317 54.649 53.050 0.470 0.000 0.852 317 N CB -0.558 38.165 38.487 0.394 0.000 1.003 317 N HN 0.335 nan 8.380 nan 0.000 0.424 318 N N -0.047 118.748 118.700 0.158 0.000 2.571 318 N HA -0.014 4.725 4.740 -0.001 0.000 0.189 318 N C 0.773 176.323 175.510 0.067 0.000 1.154 318 N CA -0.070 53.025 53.050 0.076 0.000 0.907 318 N CB 0.483 38.966 38.487 -0.007 0.000 0.977 318 N HN 0.037 nan 8.380 nan 0.000 0.449 319 V N 0.065 120.052 119.914 0.121 0.000 3.570 319 V HA -0.051 4.068 4.120 -0.001 0.000 0.257 319 V C 1.985 178.187 176.094 0.180 0.000 1.272 319 V CA 0.333 62.707 62.300 0.122 0.000 1.079 319 V CB 0.747 32.632 31.823 0.103 0.000 0.829 319 V HN 0.194 nan 8.190 nan 0.000 0.454 320 V N 0.167 120.211 119.914 0.216 0.000 2.720 320 V HA -0.210 3.909 4.120 -0.001 0.000 0.256 320 V C 2.143 178.332 176.094 0.157 0.000 1.082 320 V CA 2.096 64.518 62.300 0.202 0.000 1.101 320 V CB -1.062 30.867 31.823 0.176 0.000 0.693 320 V HN 0.760 nan 8.190 nan 0.000 0.479 321 D N 1.581 122.060 120.400 0.132 0.000 2.218 321 D HA -0.270 4.370 4.640 -0.001 0.000 0.204 321 D C 1.995 178.374 176.300 0.131 0.000 0.976 321 D CA 1.413 55.480 54.000 0.111 0.000 0.853 321 D CB -0.533 40.320 40.800 0.088 0.000 0.939 321 D HN 0.538 nan 8.370 nan 0.000 0.481 322 R N 0.674 121.269 120.500 0.157 0.000 2.328 322 R HA 0.074 4.414 4.340 -0.001 0.000 0.207 322 R C 1.651 178.136 176.300 0.309 0.000 1.056 322 R CA 0.689 56.916 56.100 0.213 0.000 1.016 322 R CB -0.326 30.082 30.300 0.180 0.000 0.872 322 R HN 0.478 nan 8.270 nan 0.000 0.471 323 I N -4.237 116.468 120.570 0.225 0.000 3.833 323 I HA 0.442 4.611 4.170 -0.001 0.000 0.328 323 I C 0.418 176.613 176.117 0.131 0.000 1.554 323 I CA -0.219 61.191 61.300 0.183 0.000 1.116 323 I CB 0.857 38.974 38.000 0.195 0.000 1.182 323 I HN 0.056 nan 8.210 nan 0.000 0.459 324 G N 2.350 111.222 108.800 0.120 0.000 2.160 324 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.244 324 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.244 324 G C -0.185 174.766 174.900 0.084 0.000 1.022 324 G CA 0.111 45.263 45.100 0.088 0.000 0.741 324 G HN 0.518 nan 8.290 nan 0.000 0.508 325 I N 0.604 121.233 120.570 0.098 0.000 2.362 325 I HA 0.277 4.446 4.170 -0.001 0.000 0.289 325 I C -0.139 176.022 176.117 0.073 0.000 0.994 325 I CA -0.910 60.448 61.300 0.096 0.000 1.158 325 I CB 1.674 39.746 38.000 0.121 0.000 1.315 325 I HN 0.097 nan 8.210 nan 0.000 0.451 326 N N 7.610 126.335 118.700 0.043 0.000 2.609 326 N HA 0.304 5.043 4.740 -0.001 0.000 0.234 326 N C 0.816 176.341 175.510 0.026 0.000 1.001 326 N CA -0.176 52.887 53.050 0.021 0.000 0.926 326 N CB 1.007 39.480 38.487 -0.023 0.000 1.130 326 N HN 0.623 nan 8.380 nan 0.000 0.510 327 I N 2.384 123.020 120.570 0.111 0.000 2.208 327 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 327 I C 2.411 178.611 176.117 0.138 0.000 1.097 327 I CA 1.038 62.474 61.300 0.225 0.000 1.363 327 I CB -0.002 38.160 38.000 0.270 0.000 1.051 327 I HN 0.523 nan 8.210 nan 0.000 0.413 328 K N 1.363 121.762 120.400 -0.002 0.000 2.074 328 K HA -0.202 4.117 4.320 -0.001 0.000 0.209 328 K C 2.003 178.429 176.600 -0.290 0.000 1.048 328 K CA 1.714 57.750 56.287 -0.418 0.000 0.926 328 K CB -0.030 32.110 32.500 -0.601 0.000 0.713 328 K HN 0.312 nan 8.250 nan 0.000 0.444 329 I N -0.034 120.423 120.570 -0.188 0.000 2.628 329 I HA -0.114 4.055 4.170 -0.001 0.000 0.255 329 I C 1.858 177.845 176.117 -0.217 0.000 1.119 329 I CA 0.727 61.922 61.300 -0.176 0.000 1.448 329 I CB 0.003 37.919 38.000 -0.142 0.000 1.133 329 I HN 0.166 nan 8.210 nan 0.000 0.438 330 E N 0.483 120.500 120.200 -0.306 0.000 2.170 330 E HA 0.005 4.354 4.350 -0.001 0.000 0.191 330 E C -0.195 175.829 176.600 -0.961 0.000 0.981 330 E CA 0.897 56.888 56.400 -0.681 0.000 0.830 330 E CB 0.281 29.426 29.700 -0.925 0.000 0.775 330 E HN 0.323 nan 8.360 nan 0.000 0.470 331 F N -0.222 119.747 119.950 0.031 0.000 2.769 331 F HA 0.280 4.806 4.527 -0.001 0.000 0.358 331 F C -2.182 173.685 175.800 0.111 0.000 1.285 331 F CA -2.177 55.871 58.000 0.079 0.000 1.199 331 F CB 1.506 40.581 39.000 0.125 0.000 1.558 331 F HN -0.139 nan 8.300 nan 0.000 0.583 332 P HA -0.228 nan 4.420 nan 0.000 0.214 332 P C 1.617 179.056 177.300 0.231 0.000 1.169 332 P CA 1.696 64.891 63.100 0.159 0.000 0.908 332 P CB 0.376 32.117 31.700 0.068 0.000 0.791 333 E N -0.662 119.636 120.200 0.163 0.000 2.160 333 E HA -0.110 4.240 4.350 -0.001 0.000 0.195 333 E C 2.031 178.732 176.600 0.167 0.000 0.991 333 E CA 0.975 57.439 56.400 0.108 0.000 0.810 333 E CB -0.884 28.815 29.700 -0.000 0.000 0.742 333 E HN 0.116 nan 8.360 nan 0.000 0.466 334 V N 0.687 120.754 119.914 0.254 0.000 2.667 334 V HA -0.218 3.902 4.120 -0.001 0.000 0.252 334 V C 2.079 178.460 176.094 0.478 0.000 1.065 334 V CA 1.311 63.856 62.300 0.409 0.000 1.083 334 V CB -0.623 31.473 31.823 0.454 0.000 0.692 334 V HN 0.223 nan 8.190 nan 0.000 0.468 335 Y N 1.457 121.910 120.300 0.256 0.000 2.163 335 Y HA -0.191 4.358 4.550 -0.001 0.000 0.288 335 Y C 2.448 178.434 175.900 0.143 0.000 1.136 335 Y CA 1.746 59.953 58.100 0.179 0.000 1.147 335 Y CB -0.186 38.343 38.460 0.116 0.000 0.987 335 Y HN 0.143 nan 8.280 nan 0.000 0.509 336 K N -0.889 119.590 120.400 0.132 0.000 2.009 336 K HA -0.263 4.057 4.320 -0.001 0.000 0.210 336 K C 1.901 178.536 176.600 0.059 0.000 1.049 336 K CA 1.922 58.207 56.287 -0.003 0.000 0.929 336 K CB -0.884 31.679 32.500 0.104 0.000 0.714 336 K HN 0.472 nan 8.250 nan 0.000 0.440 337 W N 2.178 123.460 121.300 -0.030 0.000 2.317 337 W HA -0.256 4.403 4.660 -0.001 0.000 0.318 337 W C 1.991 178.540 176.519 0.050 0.000 1.227 337 W CA 2.309 59.641 57.345 -0.022 0.000 1.269 337 W CB -0.870 28.559 29.460 -0.051 0.000 1.155 337 W HN -0.019 nan 8.180 nan 0.000 0.484 338 T N 0.599 115.213 114.554 0.101 0.000 2.708 338 T HA -0.273 4.076 4.350 -0.001 0.000 0.266 338 T C 1.801 176.425 174.700 -0.127 0.000 1.037 338 T CA 1.976 64.017 62.100 -0.097 0.000 1.146 338 T CB -0.468 68.408 68.868 0.014 0.000 0.865 338 T HN 0.160 nan 8.240 nan 0.000 0.435 339 K N 0.035 120.303 120.400 -0.220 0.000 2.044 339 K HA -0.200 4.120 4.320 -0.001 0.000 0.210 339 K C 2.331 178.828 176.600 -0.171 0.000 1.049 339 K CA 1.429 57.541 56.287 -0.292 0.000 0.927 339 K CB -0.154 32.048 32.500 -0.496 0.000 0.713 339 K HN 0.435 nan 8.250 nan 0.000 0.443 340 H N 0.032 119.072 119.070 -0.049 0.000 2.352 340 H HA -0.123 4.432 4.556 -0.001 0.000 0.299 340 H C 2.145 177.527 175.328 0.090 0.000 1.097 340 H CA 1.810 57.884 56.048 0.043 0.000 1.311 340 H CB -0.092 29.712 29.762 0.070 0.000 1.377 340 H HN 0.304 nan 8.280 nan 0.000 0.504 341 M N -0.649 119.054 119.600 0.172 0.000 2.200 341 M HA -0.118 4.362 4.480 -0.001 0.000 0.265 341 M C 2.229 178.538 176.300 0.015 0.000 1.066 341 M CA 0.977 56.325 55.300 0.080 0.000 1.127 341 M CB -0.073 32.501 32.600 -0.043 0.000 1.379 341 M HN 0.113 nan 8.290 nan 0.000 0.420 342 M N -0.165 119.422 119.600 -0.021 0.000 2.358 342 M HA -0.117 4.362 4.480 -0.001 0.000 0.264 342 M C 1.751 178.039 176.300 -0.019 0.000 1.064 342 M CA 1.548 56.827 55.300 -0.036 0.000 1.093 342 M CB -0.917 31.645 32.600 -0.064 0.000 1.401 342 M HN 0.259 nan 8.290 nan 0.000 0.440 343 R N -0.365 120.135 120.500 0.000 0.000 2.299 343 R HA 0.099 4.439 4.340 -0.001 0.000 0.197 343 R C 0.297 176.616 176.300 0.032 0.000 0.971 343 R CA -0.006 56.102 56.100 0.013 0.000 1.030 343 R CB 0.131 30.442 30.300 0.019 0.000 0.932 343 R HN 0.340 nan 8.270 nan 0.000 0.477 344 R N 1.818 122.340 120.500 0.036 0.000 2.389 344 R HA 0.052 4.392 4.340 -0.001 0.000 0.295 344 R C -1.519 174.789 176.300 0.012 0.000 1.075 344 R CA -1.402 54.715 56.100 0.028 0.000 1.005 344 R CB 0.521 30.831 30.300 0.017 0.000 0.987 344 R HN -0.020 nan 8.270 nan 0.000 0.452 345 P HA -0.257 nan 4.420 nan 0.000 0.215 345 P C 0.898 178.204 177.300 0.010 0.000 1.157 345 P CA 1.623 64.729 63.100 0.010 0.000 0.868 345 P CB 0.171 31.877 31.700 0.010 0.000 0.788 346 A N -0.187 122.633 122.820 0.000 0.000 1.940 346 A HA -0.117 4.203 4.320 -0.001 0.000 0.219 346 A C 2.507 180.100 177.584 0.015 0.000 1.176 346 A CA 1.917 53.955 52.037 0.001 0.000 0.631 346 A CB -1.621 17.360 19.000 -0.031 0.000 0.814 346 A HN 0.103 nan 8.150 nan 0.000 0.446 347 V N -0.006 119.910 119.914 0.003 0.000 2.379 347 V HA -0.226 3.894 4.120 -0.001 0.000 0.245 347 V C 2.394 178.498 176.094 0.017 0.000 1.044 347 V CA 1.851 64.155 62.300 0.007 0.000 1.036 347 V CB -0.661 31.156 31.823 -0.010 0.000 0.664 347 V HN 0.570 nan 8.190 nan 0.000 0.453 348 I N -0.121 120.455 120.570 0.011 0.000 2.163 348 I HA -0.274 3.895 4.170 -0.001 0.000 0.243 348 I C 2.596 178.729 176.117 0.027 0.000 1.085 348 I CA 1.842 63.146 61.300 0.007 0.000 1.347 348 I CB -0.458 37.545 38.000 0.004 0.000 1.044 348 I HN 0.263 nan 8.210 nan 0.000 0.408 349 K N 1.364 121.789 120.400 0.042 0.000 1.978 349 K HA -0.252 4.068 4.320 -0.001 0.000 0.214 349 K C 2.274 178.940 176.600 0.109 0.000 1.049 349 K CA 1.846 58.171 56.287 0.063 0.000 0.939 349 K CB -0.319 32.218 32.500 0.061 0.000 0.721 349 K HN 0.267 nan 8.250 nan 0.000 0.441 350 A N 1.562 124.467 122.820 0.142 0.000 1.909 350 A HA -0.193 4.126 4.320 -0.001 0.000 0.221 350 A C 1.281 179.040 177.584 0.292 0.000 1.223 350 A CA 1.367 53.544 52.037 0.232 0.000 0.658 350 A CB -0.724 18.391 19.000 0.192 0.000 0.831 350 A HN 0.296 nan 8.150 nan 0.000 0.462 351 L N 0.000 121.321 121.223 0.163 0.000 2.949 351 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 351 L CA 0.000 54.855 54.840 0.025 0.000 0.813 351 L CB 0.000 42.002 42.059 -0.095 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502