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 3c6f_1_A DATA FIRST_RESID 94 DATA SEQUENCE PNIVIRKGEL QYKVMKKNKI DINQLQSMLR QAGSFSIQEV EYAIMETNGM DATA SEQUENCE VSVLPKSDFD KPTNKDMQIP SKSVSLPITL IIDGEIVRDN LKEAGVDEQW DATA SEQUENCE LKQEMKKKNI DKTEDVLFAE WHKNKPLYTV TYEQSRS 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 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P C 0.000 177.300 177.300 -0.000 0.000 1.155 94 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 94 P CB 0.000 31.694 31.700 -0.009 0.000 0.726 95 N N 1.799 120.499 118.700 0.001 0.000 2.458 95 N HA 0.348 5.085 4.740 -0.005 0.000 0.270 95 N C -0.016 175.505 175.510 0.018 0.000 1.102 95 N CA -0.434 52.619 53.050 0.005 0.000 0.967 95 N CB 0.949 39.433 38.487 -0.004 0.000 1.078 95 N HN 0.374 nan 8.380 nan 0.000 0.471 96 I N 2.929 123.519 120.570 0.033 0.000 2.294 96 I HA 0.027 4.193 4.170 -0.005 0.000 0.295 96 I C 1.008 177.157 176.117 0.053 0.000 1.098 96 I CA -0.149 61.190 61.300 0.065 0.000 1.277 96 I CB 0.904 38.967 38.000 0.105 0.000 1.434 96 I HN 0.453 nan 8.210 nan 0.000 0.498 97 V N 8.051 127.991 119.914 0.043 0.000 2.878 97 V HA 0.198 4.314 4.120 -0.005 0.000 0.250 97 V C 0.691 176.799 176.094 0.024 0.000 1.075 97 V CA 1.030 63.343 62.300 0.022 0.000 1.096 97 V CB 0.168 31.994 31.823 0.005 0.000 0.724 97 V HN 0.527 nan 8.190 nan 0.000 0.467 98 I N 1.144 121.734 120.570 0.032 0.000 2.447 98 I HA 0.477 4.644 4.170 -0.005 0.000 0.287 98 I C -0.278 175.819 176.117 -0.033 0.000 1.023 98 I CA -0.435 60.861 61.300 -0.008 0.000 1.083 98 I CB 1.803 39.785 38.000 -0.031 0.000 1.245 98 I HN 0.004 nan 8.210 nan 0.000 0.434 99 R N 6.646 127.087 120.500 -0.098 0.000 2.409 99 R HA 0.366 4.702 4.340 -0.005 0.000 0.313 99 R C -0.485 175.601 176.300 -0.356 0.000 0.953 99 R CA -0.529 55.457 56.100 -0.190 0.000 0.849 99 R CB 0.868 31.187 30.300 0.032 0.000 1.171 99 R HN 0.557 nan 8.270 nan 0.000 0.458 100 K N 2.944 122.871 120.400 -0.788 0.000 3.077 100 K HA -0.246 4.071 4.320 -0.005 0.000 0.264 100 K C 0.534 176.976 176.600 -0.265 0.000 1.008 100 K CA 0.920 56.925 56.287 -0.470 0.000 0.740 100 K CB -1.260 31.124 32.500 -0.194 0.000 1.273 100 K HN 1.191 nan 8.250 nan 0.000 0.477 101 G N -0.210 108.425 108.800 -0.275 0.000 2.304 101 G HA2 -0.309 3.647 3.960 -0.005 0.000 0.252 101 G HA3 -0.309 3.647 3.960 -0.005 0.000 0.252 101 G C -0.119 174.721 174.900 -0.100 0.000 1.014 101 G CA 0.579 45.593 45.100 -0.143 0.000 0.619 101 G HN 0.420 nan 8.290 nan 0.000 0.525 102 E N 0.517 120.656 120.200 -0.101 0.000 2.289 102 E HA 0.446 4.793 4.350 -0.005 0.000 0.278 102 E C -0.035 176.546 176.600 -0.033 0.000 1.032 102 E CA -0.791 55.577 56.400 -0.053 0.000 0.854 102 E CB 1.977 31.653 29.700 -0.040 0.000 1.046 102 E HN 0.223 nan 8.360 nan 0.000 0.409 103 L N 3.670 124.890 121.223 -0.006 0.000 2.418 103 L HA -0.053 4.283 4.340 -0.005 0.000 0.274 103 L C 0.260 177.166 176.870 0.060 0.000 1.135 103 L CA 0.430 55.288 54.840 0.030 0.000 0.870 103 L CB 0.309 42.397 42.059 0.048 0.000 1.154 103 L HN 0.261 nan 8.230 nan 0.000 0.462 104 Q N 4.877 124.712 119.800 0.059 0.000 2.566 104 Q HA -0.008 4.329 4.340 -0.005 0.000 0.221 104 Q C 0.239 176.294 176.000 0.091 0.000 1.195 104 Q CA -0.036 55.806 55.803 0.066 0.000 0.967 104 Q CB 0.260 29.021 28.738 0.037 0.000 1.337 104 Q HN 0.666 nan 8.270 nan 0.000 0.553 105 Y N 2.775 123.070 120.300 -0.008 0.000 2.293 105 Y HA -0.193 4.354 4.550 -0.005 0.000 0.291 105 Y C 1.576 177.473 175.900 -0.004 0.000 1.137 105 Y CA 1.614 59.709 58.100 -0.007 0.000 1.202 105 Y CB 0.475 38.930 38.460 -0.008 0.000 0.990 105 Y HN 0.366 nan 8.280 nan 0.000 0.537 106 K N -1.038 119.379 120.400 0.029 0.000 2.097 106 K HA -0.109 4.208 4.320 -0.005 0.000 0.205 106 K C 1.860 178.414 176.600 -0.077 0.000 1.050 106 K CA 1.557 57.826 56.287 -0.030 0.000 0.938 106 K CB -0.224 32.286 32.500 0.017 0.000 0.718 106 K HN 0.170 nan 8.250 nan 0.000 0.442 107 V N 1.318 121.199 119.914 -0.055 0.000 2.591 107 V HA -0.178 3.939 4.120 -0.005 0.000 0.249 107 V C 2.154 178.196 176.094 -0.087 0.000 1.053 107 V CA 1.400 63.670 62.300 -0.051 0.000 1.068 107 V CB -0.445 31.368 31.823 -0.017 0.000 0.689 107 V HN 0.290 nan 8.190 nan 0.000 0.462 108 M N -0.037 119.482 119.600 -0.134 0.000 2.099 108 M HA -0.185 4.292 4.480 -0.005 0.000 0.262 108 M C 2.361 178.530 176.300 -0.219 0.000 1.067 108 M CA 1.901 57.099 55.300 -0.171 0.000 1.124 108 M CB -0.493 31.980 32.600 -0.211 0.000 1.353 108 M HN 0.157 nan 8.290 nan 0.000 0.410 109 K N 0.637 120.843 120.400 -0.323 0.000 2.057 109 K HA -0.179 4.138 4.320 -0.005 0.000 0.207 109 K C 2.049 178.564 176.600 -0.143 0.000 1.049 109 K CA 1.422 57.547 56.287 -0.270 0.000 0.931 109 K CB 0.013 32.326 32.500 -0.312 0.000 0.714 109 K HN 0.115 nan 8.250 nan 0.000 0.440 110 K N 0.311 120.643 120.400 -0.113 0.000 2.097 110 K HA -0.071 4.246 4.320 -0.005 0.000 0.206 110 K C 1.253 177.818 176.600 -0.059 0.000 1.049 110 K CA 1.266 57.512 56.287 -0.069 0.000 0.933 110 K CB 0.092 32.561 32.500 -0.052 0.000 0.717 110 K HN 0.206 nan 8.250 nan 0.000 0.442 111 N N 0.595 119.255 118.700 -0.066 0.000 2.322 111 N HA -0.039 4.698 4.740 -0.005 0.000 0.194 111 N C -0.450 175.027 175.510 -0.054 0.000 1.126 111 N CA 0.232 53.251 53.050 -0.052 0.000 0.845 111 N CB 0.534 38.994 38.487 -0.045 0.000 0.976 111 N HN 0.007 nan 8.380 nan 0.000 0.475 112 K N 0.880 121.239 120.400 -0.068 0.000 3.117 112 K HA -0.150 4.167 4.320 -0.005 0.000 0.269 112 K C -0.888 175.678 176.600 -0.056 0.000 1.098 112 K CA 0.388 56.639 56.287 -0.061 0.000 0.785 112 K CB -1.732 30.742 32.500 -0.042 0.000 1.242 112 K HN 0.491 nan 8.250 nan 0.000 0.491 113 I N -1.670 118.857 120.570 -0.071 0.000 2.436 113 I HA 0.523 4.690 4.170 -0.005 0.000 0.289 113 I C 0.222 176.302 176.117 -0.063 0.000 1.010 113 I CA -0.973 60.294 61.300 -0.055 0.000 1.098 113 I CB 1.629 39.603 38.000 -0.043 0.000 1.266 113 I HN 0.070 nan 8.210 nan 0.000 0.434 114 D N 5.817 126.199 120.400 -0.030 0.000 2.506 114 D HA 0.291 4.928 4.640 -0.005 0.000 0.272 114 D C 0.932 177.247 176.300 0.025 0.000 1.214 114 D CA -0.501 53.502 54.000 0.005 0.000 1.067 114 D CB 1.502 42.318 40.800 0.026 0.000 1.117 114 D HN 0.632 nan 8.370 nan 0.000 0.578 115 I N 0.340 120.948 120.570 0.063 0.000 2.226 115 I HA -0.288 3.879 4.170 -0.005 0.000 0.245 115 I C 2.231 178.357 176.117 0.016 0.000 1.100 115 I CA 1.320 62.650 61.300 0.050 0.000 1.374 115 I CB -0.528 37.511 38.000 0.065 0.000 1.057 115 I HN 0.487 nan 8.210 nan 0.000 0.413 116 N N 0.646 119.353 118.700 0.012 0.000 2.244 116 N HA -0.241 4.496 4.740 -0.005 0.000 0.183 116 N C 1.712 177.215 175.510 -0.012 0.000 1.016 116 N CA 1.058 54.108 53.050 -0.001 0.000 0.866 116 N CB -0.359 38.129 38.487 0.002 0.000 0.980 116 N HN 0.546 nan 8.380 nan 0.000 0.430 117 Q N 0.263 120.057 119.800 -0.011 0.000 2.083 117 Q HA 0.002 4.339 4.340 -0.005 0.000 0.198 117 Q C 2.217 178.200 176.000 -0.029 0.000 0.969 117 Q CA 0.698 56.489 55.803 -0.020 0.000 0.838 117 Q CB -0.035 28.692 28.738 -0.019 0.000 0.900 117 Q HN 0.241 nan 8.270 nan 0.000 0.436 118 L N 1.090 122.298 121.223 -0.024 0.000 2.017 118 L HA -0.243 4.094 4.340 -0.005 0.000 0.208 118 L C 2.104 178.946 176.870 -0.046 0.000 1.073 118 L CA 1.863 56.685 54.840 -0.029 0.000 0.745 118 L CB -0.415 41.634 42.059 -0.015 0.000 0.894 118 L HN 0.184 nan 8.230 nan 0.000 0.432 119 Q N -1.133 118.640 119.800 -0.045 0.000 2.030 119 Q HA -0.250 4.086 4.340 -0.005 0.000 0.204 119 Q C 2.421 178.361 176.000 -0.101 0.000 0.986 119 Q CA 2.109 57.872 55.803 -0.066 0.000 0.843 119 Q CB -0.440 28.271 28.738 -0.044 0.000 0.904 119 Q HN 0.667 nan 8.270 nan 0.000 0.420 120 S N 0.129 115.782 115.700 -0.078 0.000 2.370 120 S HA -0.180 4.287 4.470 -0.005 0.000 0.226 120 S C 1.956 176.492 174.600 -0.106 0.000 1.033 120 S CA 1.228 59.374 58.200 -0.089 0.000 1.011 120 S CB -0.089 63.079 63.200 -0.053 0.000 0.852 120 S HN 0.287 nan 8.310 nan 0.000 0.457 121 M N 0.322 119.873 119.600 -0.083 0.000 2.175 121 M HA 0.014 4.490 4.480 -0.005 0.000 0.264 121 M C 2.103 178.342 176.300 -0.102 0.000 1.063 121 M CA 1.214 56.468 55.300 -0.077 0.000 1.119 121 M CB -0.416 32.153 32.600 -0.052 0.000 1.377 121 M HN 0.345 nan 8.290 nan 0.000 0.415 122 L N -0.620 120.532 121.223 -0.119 0.000 2.083 122 L HA -0.197 4.140 4.340 -0.005 0.000 0.209 122 L C 2.566 179.287 176.870 -0.247 0.000 1.083 122 L CA 1.222 55.976 54.840 -0.143 0.000 0.752 122 L CB -0.550 41.433 42.059 -0.126 0.000 0.899 122 L HN 0.255 nan 8.230 nan 0.000 0.433 123 R N -0.320 119.963 120.500 -0.362 0.000 2.115 123 R HA -0.151 4.185 4.340 -0.005 0.000 0.230 123 R C 2.240 178.273 176.300 -0.445 0.000 1.111 123 R CA 1.109 56.791 56.100 -0.696 0.000 0.976 123 R CB -0.231 29.647 30.300 -0.704 0.000 0.870 123 R HN 0.492 nan 8.270 nan 0.000 0.445 124 Q N -0.223 119.439 119.800 -0.230 0.000 2.224 124 Q HA -0.037 4.300 4.340 -0.005 0.000 0.203 124 Q C 1.522 177.473 176.000 -0.082 0.000 0.970 124 Q CA 1.330 57.063 55.803 -0.117 0.000 0.865 124 Q CB 0.167 28.859 28.738 -0.077 0.000 0.922 124 Q HN 0.292 nan 8.270 nan 0.000 0.445 125 A N -0.559 122.202 122.820 -0.098 0.000 2.307 125 A HA 0.404 4.721 4.320 -0.005 0.000 0.218 125 A C 1.353 178.914 177.584 -0.038 0.000 1.228 125 A CA 0.614 52.620 52.037 -0.052 0.000 0.857 125 A CB -0.060 18.916 19.000 -0.041 0.000 0.897 125 A HN 0.413 nan 8.150 nan 0.000 0.495 126 G N -1.164 107.589 108.800 -0.078 0.000 2.195 126 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.246 126 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.246 126 G C 0.351 175.290 174.900 0.065 0.000 0.984 126 G CA 0.258 45.385 45.100 0.046 0.000 0.633 126 G HN 0.637 nan 8.290 nan 0.000 0.525 127 S N 0.391 116.036 115.700 -0.092 0.000 2.411 127 S HA 0.581 5.048 4.470 -0.005 0.000 0.294 127 S C 0.428 174.916 174.600 -0.187 0.000 1.115 127 S CA -0.421 57.743 58.200 -0.059 0.000 1.071 127 S CB 0.335 63.495 63.200 -0.067 0.000 0.967 127 S HN 0.276 nan 8.310 nan 0.000 0.488 128 F N 2.185 122.098 119.950 -0.063 0.000 2.732 128 F HA 0.263 4.786 4.527 -0.006 0.000 0.303 128 F C 1.333 177.088 175.800 -0.075 0.000 1.110 128 F CA -0.093 57.874 58.000 -0.055 0.000 1.355 128 F CB 0.471 39.447 39.000 -0.039 0.000 1.081 128 F HN 0.482 nan 8.300 nan 0.000 0.565 129 S N -0.240 115.452 115.700 -0.014 0.000 2.542 129 S HA 0.259 4.725 4.470 -0.005 0.000 0.276 129 S C 0.502 175.039 174.600 -0.105 0.000 1.148 129 S CA -0.819 57.346 58.200 -0.059 0.000 0.886 129 S CB 0.434 63.588 63.200 -0.076 0.000 1.109 129 S HN 0.286 nan 8.310 nan 0.000 0.458 130 I N 2.231 122.752 120.570 -0.082 0.000 2.756 130 I HA -0.024 4.142 4.170 -0.005 0.000 0.262 130 I C 1.778 177.837 176.117 -0.096 0.000 1.225 130 I CA 0.909 62.163 61.300 -0.078 0.000 1.472 130 I CB -0.295 37.675 38.000 -0.050 0.000 1.094 130 I HN 0.693 nan 8.210 nan 0.000 0.454 131 Q N 1.440 121.167 119.800 -0.120 0.000 2.297 131 Q HA -0.096 4.241 4.340 -0.005 0.000 0.204 131 Q C 1.288 177.165 176.000 -0.205 0.000 0.962 131 Q CA 1.211 56.938 55.803 -0.127 0.000 0.879 131 Q CB -0.138 28.533 28.738 -0.113 0.000 0.947 131 Q HN 0.698 nan 8.270 nan 0.000 0.462 132 E N 0.339 120.333 120.200 -0.343 0.000 2.476 132 E HA 0.071 4.418 4.350 -0.005 0.000 0.191 132 E C -0.613 175.898 176.600 -0.148 0.000 1.064 132 E CA -0.121 55.973 56.400 -0.509 0.000 0.866 132 E CB 0.734 29.951 29.700 -0.805 0.000 0.952 132 E HN -0.023 nan 8.360 nan 0.000 0.492 133 V N 1.224 121.084 119.914 -0.089 0.000 2.448 133 V HA 0.082 4.199 4.120 -0.005 0.000 0.295 133 V C 0.698 176.766 176.094 -0.043 0.000 1.025 133 V CA -0.387 61.892 62.300 -0.035 0.000 0.859 133 V CB 1.769 33.566 31.823 -0.043 0.000 0.988 133 V HN 0.005 nan 8.190 nan 0.000 0.431 134 E N 3.671 123.861 120.200 -0.018 0.000 2.057 134 E HA 0.093 4.439 4.350 -0.005 0.000 0.190 134 E C -0.562 175.837 176.600 -0.336 0.000 0.969 134 E CA 1.132 57.451 56.400 -0.134 0.000 0.812 134 E CB 0.243 29.936 29.700 -0.011 0.000 0.777 134 E HN 0.652 nan 8.360 nan 0.000 0.455 135 Y N -0.882 119.427 120.300 0.015 0.000 2.425 135 Y HA 0.703 5.250 4.550 -0.005 0.000 0.344 135 Y C -0.686 175.215 175.900 0.002 0.000 0.969 135 Y CA -0.941 57.164 58.100 0.009 0.000 1.052 135 Y CB 2.336 40.801 38.460 0.010 0.000 1.215 135 Y HN 0.029 nan 8.280 nan 0.000 0.451 136 A N 4.087 126.994 122.820 0.145 0.000 2.356 136 A HA 0.862 5.179 4.320 -0.005 0.000 0.310 136 A C -1.332 176.298 177.584 0.076 0.000 1.075 136 A CA -0.613 51.472 52.037 0.081 0.000 0.746 136 A CB 0.709 19.728 19.000 0.031 0.000 1.221 136 A HN 0.734 nan 8.150 nan 0.000 0.443 137 I N 3.110 123.710 120.570 0.050 0.000 2.439 137 I HA 0.239 4.405 4.170 -0.005 0.000 0.285 137 I C -0.256 175.869 176.117 0.013 0.000 1.021 137 I CA -0.411 60.910 61.300 0.034 0.000 1.091 137 I CB 1.871 39.886 38.000 0.024 0.000 1.242 137 I HN 0.552 nan 8.210 nan 0.000 0.439 138 M N 6.051 125.655 119.600 0.007 0.000 2.350 138 M HA 0.154 4.631 4.480 -0.005 0.000 0.338 138 M C 0.199 176.496 176.300 -0.005 0.000 1.559 138 M CA 0.089 55.387 55.300 -0.003 0.000 1.217 138 M CB -0.025 32.570 32.600 -0.009 0.000 1.808 138 M HN 0.456 nan 8.290 nan 0.000 0.458 139 E N 1.382 121.579 120.200 -0.006 0.000 2.392 139 E HA 0.025 4.371 4.350 -0.005 0.000 0.256 139 E C 1.075 177.670 176.600 -0.008 0.000 1.145 139 E CA 0.022 56.418 56.400 -0.007 0.000 0.929 139 E CB 0.532 30.228 29.700 -0.007 0.000 0.998 139 E HN 0.584 nan 8.360 nan 0.000 0.442 140 T N 0.928 115.477 114.554 -0.008 0.000 2.833 140 T HA -0.149 4.198 4.350 -0.005 0.000 0.269 140 T C 1.057 175.752 174.700 -0.009 0.000 1.054 140 T CA 1.646 63.740 62.100 -0.008 0.000 1.135 140 T CB -0.156 68.707 68.868 -0.007 0.000 0.869 140 T HN 0.443 nan 8.240 nan 0.000 0.466 141 N N 0.231 118.926 118.700 -0.008 0.000 2.362 141 N HA 0.211 4.947 4.740 -0.005 0.000 0.204 141 N C 1.392 176.896 175.510 -0.010 0.000 1.166 141 N CA 0.984 54.029 53.050 -0.008 0.000 0.831 141 N CB -0.347 38.136 38.487 -0.007 0.000 1.008 141 N HN 0.577 nan 8.380 nan 0.000 0.472 142 G N -0.240 108.553 108.800 -0.011 0.000 2.241 142 G HA2 -0.312 3.645 3.960 -0.005 0.000 0.244 142 G HA3 -0.312 3.645 3.960 -0.005 0.000 0.244 142 G C -0.003 174.889 174.900 -0.014 0.000 0.998 142 G CA 0.382 45.474 45.100 -0.013 0.000 0.621 142 G HN 0.371 nan 8.290 nan 0.000 0.519 143 M N 0.815 120.407 119.600 -0.013 0.000 2.240 143 M HA 0.561 5.037 4.480 -0.005 0.000 0.333 143 M C 0.488 176.780 176.300 -0.013 0.000 1.110 143 M CA 0.058 55.349 55.300 -0.014 0.000 1.173 143 M CB 1.452 34.045 32.600 -0.011 0.000 1.458 143 M HN 0.042 nan 8.290 nan 0.000 0.458 144 V N 2.808 122.713 119.914 -0.016 0.000 2.370 144 V HA 0.392 4.509 4.120 -0.005 0.000 0.283 144 V C -0.411 175.679 176.094 -0.008 0.000 1.023 144 V CA -0.628 61.665 62.300 -0.012 0.000 0.857 144 V CB 1.416 33.228 31.823 -0.018 0.000 0.985 144 V HN 0.872 nan 8.190 nan 0.000 0.443 145 S N 4.028 119.730 115.700 0.002 0.000 2.525 145 S HA 0.640 5.107 4.470 -0.005 0.000 0.278 145 S C -0.309 174.304 174.600 0.022 0.000 1.234 145 S CA -0.495 57.710 58.200 0.008 0.000 1.058 145 S CB 1.597 64.801 63.200 0.007 0.000 0.983 145 S HN 0.469 nan 8.310 nan 0.000 0.495 146 V N 4.472 124.401 119.914 0.024 0.000 2.483 146 V HA 0.404 4.521 4.120 -0.005 0.000 0.297 146 V C -0.540 175.588 176.094 0.057 0.000 1.027 146 V CA -0.557 61.765 62.300 0.037 0.000 0.855 146 V CB 1.510 33.340 31.823 0.013 0.000 0.995 146 V HN 0.745 nan 8.190 nan 0.000 0.424 147 L N 7.442 128.721 121.223 0.094 0.000 2.277 147 L HA 0.474 4.811 4.340 -0.005 0.000 0.284 147 L C -2.385 174.556 176.870 0.118 0.000 1.028 147 L CA -1.691 53.218 54.840 0.115 0.000 0.835 147 L CB 2.425 44.586 42.059 0.169 0.000 1.215 147 L HN 0.444 nan 8.230 nan 0.000 0.425 148 P HA 0.082 nan 4.420 nan 0.000 0.272 148 P C -0.809 176.577 177.300 0.143 0.000 1.223 148 P CA -0.333 62.837 63.100 0.117 0.000 0.784 148 P CB 0.555 32.338 31.700 0.138 0.000 0.923 149 K N 0.908 121.413 120.400 0.175 0.000 2.414 149 K HA 0.020 4.337 4.320 -0.005 0.000 0.272 149 K C 1.580 178.286 176.600 0.178 0.000 0.993 149 K CA 0.130 56.528 56.287 0.185 0.000 0.964 149 K CB 0.051 32.697 32.500 0.244 0.000 0.925 149 K HN 0.372 nan 8.250 nan 0.000 0.487 150 S N 2.233 117.994 115.700 0.102 0.000 2.393 150 S HA -0.258 4.209 4.470 -0.005 0.000 0.235 150 S C 1.131 175.727 174.600 -0.006 0.000 1.061 150 S CA 2.264 60.492 58.200 0.047 0.000 1.129 150 S CB -0.247 62.967 63.200 0.023 0.000 1.011 150 S HN 0.613 nan 8.310 nan 0.000 0.436 151 D N -0.411 119.932 120.400 -0.094 0.000 2.263 151 D HA -0.010 4.627 4.640 -0.005 0.000 0.208 151 D C 1.147 177.173 176.300 -0.457 0.000 0.971 151 D CA 0.943 54.747 54.000 -0.327 0.000 0.867 151 D CB -0.206 40.273 40.800 -0.534 0.000 0.929 151 D HN 0.549 nan 8.370 nan 0.000 0.492 152 F N -0.210 119.753 119.950 0.022 0.000 2.721 152 F HA 0.193 4.717 4.527 -0.005 0.000 0.301 152 F C 1.156 176.975 175.800 0.031 0.000 1.096 152 F CA -0.431 57.586 58.000 0.028 0.000 1.308 152 F CB 0.263 39.283 39.000 0.033 0.000 1.086 152 F HN -0.258 nan 8.300 nan 0.000 0.587 153 D N 0.705 121.194 120.400 0.149 0.000 2.398 153 D HA 0.180 4.817 4.640 -0.005 0.000 0.247 153 D C -0.272 176.066 176.300 0.063 0.000 1.227 153 D CA 0.075 54.137 54.000 0.104 0.000 0.980 153 D CB 0.856 41.706 40.800 0.083 0.000 1.106 153 D HN -0.181 nan 8.370 nan 0.000 0.493 154 K N 0.603 121.034 120.400 0.053 0.000 2.138 154 K HA 0.462 4.779 4.320 -0.005 0.000 0.263 154 K C -2.232 174.381 176.600 0.023 0.000 0.965 154 K CA -1.535 54.773 56.287 0.036 0.000 0.868 154 K CB 1.063 33.586 32.500 0.038 0.000 1.083 154 K HN 0.170 nan 8.250 nan 0.000 0.443 155 P HA 0.000 nan 4.420 nan 0.000 0.264 155 P C -0.558 176.747 177.300 0.009 0.000 1.193 155 P CA -0.206 62.898 63.100 0.007 0.000 0.763 155 P CB 0.429 32.130 31.700 0.002 0.000 0.810 156 T N -0.548 114.011 114.554 0.009 0.000 2.824 156 T HA 0.186 4.533 4.350 -0.005 0.000 0.277 156 T C 1.302 176.005 174.700 0.004 0.000 0.975 156 T CA -0.623 61.481 62.100 0.008 0.000 0.966 156 T CB 0.547 69.421 68.868 0.009 0.000 1.054 156 T HN 0.128 nan 8.240 nan 0.000 0.533 157 N N 0.194 118.896 118.700 0.004 0.000 2.120 157 N HA -0.105 4.632 4.740 -0.005 0.000 0.188 157 N C 1.720 177.230 175.510 0.001 0.000 1.024 157 N CA 1.157 54.208 53.050 0.001 0.000 0.852 157 N CB -0.365 38.123 38.487 0.001 0.000 1.003 157 N HN 0.672 nan 8.380 nan 0.000 0.424 158 K N 0.858 121.259 120.400 0.002 0.000 2.057 158 K HA -0.110 4.207 4.320 -0.005 0.000 0.207 158 K C 0.881 177.481 176.600 0.001 0.000 1.049 158 K CA 1.224 57.512 56.287 0.001 0.000 0.931 158 K CB 0.098 32.599 32.500 0.003 0.000 0.714 158 K HN 0.065 nan 8.250 nan 0.000 0.440 159 D N 0.275 120.676 120.400 0.001 0.000 2.178 159 D HA -0.159 4.478 4.640 -0.005 0.000 0.201 159 D C 1.552 177.851 176.300 -0.002 0.000 0.980 159 D CA 1.044 55.044 54.000 -0.000 0.000 0.842 159 D CB 0.088 40.888 40.800 0.000 0.000 0.948 159 D HN 0.269 nan 8.370 nan 0.000 0.472 160 M N -0.218 119.381 119.600 -0.002 0.000 2.495 160 M HA 0.070 4.547 4.480 -0.005 0.000 0.237 160 M C 0.173 176.471 176.300 -0.003 0.000 1.131 160 M CA 0.323 55.621 55.300 -0.003 0.000 1.032 160 M CB -0.032 32.566 32.600 -0.003 0.000 1.513 160 M HN 0.020 nan 8.290 nan 0.000 0.488 161 Q N 0.217 120.015 119.800 -0.002 0.000 2.480 161 Q HA -0.182 4.155 4.340 -0.005 0.000 0.265 161 Q C -0.344 175.655 176.000 -0.003 0.000 1.072 161 Q CA 0.448 56.250 55.803 -0.002 0.000 1.018 161 Q CB -2.228 26.508 28.738 -0.003 0.000 1.433 161 Q HN 0.480 nan 8.270 nan 0.000 0.513 162 I N 3.016 123.584 120.570 -0.003 0.000 2.533 162 I HA 0.095 4.261 4.170 -0.005 0.000 0.284 162 I C -1.216 174.900 176.117 -0.002 0.000 1.109 162 I CA -1.475 59.823 61.300 -0.003 0.000 1.412 162 I CB 0.334 38.332 38.000 -0.003 0.000 1.396 162 I HN -0.059 nan 8.210 nan 0.000 0.543 163 P HA 0.068 nan 4.420 nan 0.000 0.271 163 P C -0.578 176.721 177.300 -0.002 0.000 1.216 163 P CA -0.338 62.761 63.100 -0.002 0.000 0.776 163 P CB 0.519 32.218 31.700 -0.002 0.000 0.881 164 S N 2.293 117.992 115.700 -0.001 0.000 2.593 164 S HA 0.046 4.512 4.470 -0.005 0.000 0.300 164 S C 0.541 175.141 174.600 -0.001 0.000 1.267 164 S CA 0.148 58.348 58.200 -0.000 0.000 1.065 164 S CB -0.387 62.813 63.200 0.001 0.000 0.807 164 S HN 0.430 nan 8.310 nan 0.000 0.499 165 K N 1.154 121.554 120.400 -0.001 0.000 2.295 165 K HA 0.656 4.973 4.320 -0.005 0.000 0.239 165 K C -0.425 176.176 176.600 0.002 0.000 0.991 165 K CA -0.781 55.505 56.287 -0.001 0.000 0.845 165 K CB 0.703 33.200 32.500 -0.005 0.000 1.197 165 K HN 0.233 nan 8.250 nan 0.000 0.441 166 S N 0.500 116.202 115.700 0.002 0.000 2.549 166 S HA 0.248 4.715 4.470 -0.005 0.000 0.279 166 S C -0.540 174.067 174.600 0.011 0.000 1.321 166 S CA -0.743 57.460 58.200 0.006 0.000 1.054 166 S CB 0.238 63.441 63.200 0.005 0.000 0.899 166 S HN 0.340 nan 8.310 nan 0.000 0.497 167 V N 4.330 124.251 119.914 0.012 0.000 2.409 167 V HA 0.647 4.764 4.120 -0.005 0.000 0.291 167 V C -0.246 175.853 176.094 0.009 0.000 1.020 167 V CA -0.619 61.691 62.300 0.016 0.000 0.848 167 V CB 1.354 33.184 31.823 0.012 0.000 0.990 167 V HN 0.931 nan 8.190 nan 0.000 0.430 168 S N 4.868 120.569 115.700 0.002 0.000 2.548 168 S HA 0.703 5.170 4.470 -0.005 0.000 0.276 168 S C -0.993 173.525 174.600 -0.137 0.000 1.129 168 S CA -0.827 57.340 58.200 -0.055 0.000 0.931 168 S CB 1.414 64.558 63.200 -0.093 0.000 1.068 168 S HN 0.469 nan 8.310 nan 0.000 0.480 169 L N 3.602 124.765 121.223 -0.101 0.000 2.410 169 L HA 0.382 4.719 4.340 -0.005 0.000 0.273 169 L C -1.764 174.967 176.870 -0.231 0.000 1.152 169 L CA -1.603 53.170 54.840 -0.112 0.000 0.855 169 L CB 0.509 42.559 42.059 -0.015 0.000 1.129 169 L HN 0.545 nan 8.230 nan 0.000 0.463 170 P HA 0.233 nan 4.420 nan 0.000 0.274 170 P C -1.035 176.309 177.300 0.072 0.000 1.237 170 P CA -0.270 62.681 63.100 -0.250 0.000 0.793 170 P CB 1.283 32.913 31.700 -0.116 0.000 0.977 171 I N 0.927 121.645 120.570 0.247 0.000 2.436 171 I HA 0.184 4.350 4.170 -0.005 0.000 0.289 171 I C 0.392 176.624 176.117 0.191 0.000 1.010 171 I CA -0.517 60.918 61.300 0.225 0.000 1.098 171 I CB 1.327 39.456 38.000 0.215 0.000 1.266 171 I HN 0.177 nan 8.210 nan 0.000 0.434 172 T N 7.028 121.668 114.554 0.144 0.000 2.799 172 T HA 0.314 4.660 4.350 -0.005 0.000 0.296 172 T C 1.534 176.265 174.700 0.050 0.000 0.947 172 T CA 0.017 62.171 62.100 0.090 0.000 1.141 172 T CB 0.931 69.919 68.868 0.200 0.000 0.891 172 T HN 0.404 nan 8.240 nan 0.000 0.533 173 L N 3.044 124.270 121.223 0.005 0.000 2.388 173 L HA 0.409 4.746 4.340 -0.005 0.000 0.209 173 L C 0.480 177.353 176.870 0.005 0.000 1.061 173 L CA 0.533 55.386 54.840 0.022 0.000 0.834 173 L CB 0.162 42.263 42.059 0.069 0.000 1.029 173 L HN 0.524 nan 8.230 nan 0.000 0.473 174 I N 0.600 121.146 120.570 -0.039 0.000 2.436 174 I HA 0.380 4.547 4.170 -0.005 0.000 0.289 174 I C -1.023 175.112 176.117 0.030 0.000 1.010 174 I CA -0.391 60.901 61.300 -0.012 0.000 1.098 174 I CB 2.910 40.891 38.000 -0.031 0.000 1.266 174 I HN -0.073 nan 8.210 nan 0.000 0.434 175 I N 5.393 126.012 120.570 0.082 0.000 2.534 175 I HA 0.357 4.524 4.170 -0.005 0.000 0.288 175 I C -1.018 175.166 176.117 0.111 0.000 1.077 175 I CA -0.057 61.323 61.300 0.133 0.000 1.051 175 I CB 1.241 39.335 38.000 0.157 0.000 1.234 175 I HN 0.635 nan 8.210 nan 0.000 0.425 176 D N 5.879 126.346 120.400 0.112 0.000 2.689 176 D HA -0.158 4.479 4.640 -0.005 0.000 0.237 176 D C 0.920 177.354 176.300 0.223 0.000 1.148 176 D CA 1.844 55.947 54.000 0.172 0.000 0.656 176 D CB -1.011 39.881 40.800 0.152 0.000 1.050 176 D HN 1.204 nan 8.370 nan 0.000 0.426 177 G N -0.879 108.055 108.800 0.224 0.000 2.363 177 G HA2 -0.361 3.596 3.960 -0.005 0.000 0.238 177 G HA3 -0.361 3.596 3.960 -0.005 0.000 0.238 177 G C 0.183 175.150 174.900 0.111 0.000 1.062 177 G CA 0.364 45.592 45.100 0.214 0.000 0.629 177 G HN 0.507 nan 8.290 nan 0.000 0.514 178 E N 0.367 120.621 120.200 0.091 0.000 2.175 178 E HA 0.554 4.900 4.350 -0.005 0.000 0.278 178 E C 0.109 176.738 176.600 0.049 0.000 0.969 178 E CA -0.782 55.654 56.400 0.061 0.000 0.796 178 E CB 1.498 31.230 29.700 0.054 0.000 1.104 178 E HN 0.381 nan 8.360 nan 0.000 0.395 179 I N 3.144 123.736 120.570 0.036 0.000 2.452 179 I HA -0.004 4.163 4.170 -0.005 0.000 0.287 179 I C -0.014 176.119 176.117 0.026 0.000 1.079 179 I CA -0.410 60.907 61.300 0.028 0.000 1.387 179 I CB 0.578 38.593 38.000 0.024 0.000 1.404 179 I HN 0.179 nan 8.210 nan 0.000 0.522 180 V N 8.203 128.132 119.914 0.026 0.000 2.479 180 V HA 0.071 4.188 4.120 -0.005 0.000 0.281 180 V C 1.540 177.639 176.094 0.008 0.000 1.031 180 V CA -0.344 61.969 62.300 0.022 0.000 1.038 180 V CB 0.528 32.368 31.823 0.028 0.000 0.981 180 V HN 0.721 nan 8.190 nan 0.000 0.478 181 R N 2.980 123.483 120.500 0.005 0.000 2.075 181 R HA -0.085 4.252 4.340 -0.005 0.000 0.232 181 R C 1.498 177.788 176.300 -0.016 0.000 1.126 181 R CA 1.408 57.506 56.100 -0.004 0.000 0.963 181 R CB -0.214 30.085 30.300 -0.002 0.000 0.858 181 R HN 0.777 nan 8.270 nan 0.000 0.435 182 D N 0.391 120.783 120.400 -0.014 0.000 2.149 182 D HA -0.081 4.556 4.640 -0.005 0.000 0.201 182 D C 1.347 177.624 176.300 -0.039 0.000 0.972 182 D CA 0.768 54.754 54.000 -0.023 0.000 0.835 182 D CB -0.252 40.541 40.800 -0.013 0.000 0.966 182 D HN 0.118 nan 8.370 nan 0.000 0.476 183 N N -0.054 118.626 118.700 -0.033 0.000 2.459 183 N HA 0.006 4.742 4.740 -0.005 0.000 0.181 183 N C 1.575 177.023 175.510 -0.105 0.000 1.046 183 N CA 0.247 53.267 53.050 -0.050 0.000 0.904 183 N CB -0.017 38.462 38.487 -0.013 0.000 0.964 183 N HN 0.243 nan 8.380 nan 0.000 0.444 184 L N 0.386 121.554 121.223 -0.091 0.000 2.023 184 L HA -0.071 4.265 4.340 -0.005 0.000 0.205 184 L C 1.752 178.518 176.870 -0.174 0.000 1.073 184 L CA 1.184 55.950 54.840 -0.123 0.000 0.745 184 L CB -0.168 41.853 42.059 -0.063 0.000 0.900 184 L HN 0.045 nan 8.230 nan 0.000 0.435 185 K N -0.625 119.699 120.400 -0.126 0.000 2.418 185 K HA -0.098 4.219 4.320 -0.005 0.000 0.195 185 K C 1.884 178.397 176.600 -0.145 0.000 1.035 185 K CA 0.332 56.543 56.287 -0.126 0.000 1.003 185 K CB 0.174 32.626 32.500 -0.081 0.000 0.793 185 K HN 0.239 nan 8.250 nan 0.000 0.494 186 E N 0.503 120.610 120.200 -0.154 0.000 2.122 186 E HA -0.051 4.295 4.350 -0.005 0.000 0.190 186 E C 1.784 178.238 176.600 -0.243 0.000 0.977 186 E CA 0.589 56.900 56.400 -0.150 0.000 0.820 186 E CB 0.137 29.777 29.700 -0.100 0.000 0.770 186 E HN 0.287 nan 8.360 nan 0.000 0.462 187 A N -0.006 122.574 122.820 -0.400 0.000 1.968 187 A HA 0.088 4.405 4.320 -0.005 0.000 0.217 187 A C 1.873 178.985 177.584 -0.787 0.000 1.169 187 A CA 1.761 53.309 52.037 -0.815 0.000 0.638 187 A CB -0.216 18.044 19.000 -1.233 0.000 0.812 187 A HN 0.488 nan 8.150 nan 0.000 0.446 188 G N -2.024 106.466 108.800 -0.516 0.000 2.481 188 G HA2 -0.132 3.825 3.960 -0.005 0.000 0.200 188 G HA3 -0.132 3.825 3.960 -0.005 0.000 0.200 188 G C 0.575 175.257 174.900 -0.363 0.000 1.012 188 G CA 0.407 45.280 45.100 -0.379 0.000 0.676 188 G HN 1.508 nan 8.290 nan 0.000 0.488 189 V N 0.547 120.160 119.914 -0.501 0.000 3.489 189 V HA 0.748 4.865 4.120 -0.005 0.000 0.297 189 V C 0.237 176.234 176.094 -0.161 0.000 1.071 189 V CA 0.237 62.297 62.300 -0.399 0.000 1.074 189 V CB 1.309 32.749 31.823 -0.639 0.000 1.188 189 V HN 0.711 nan 8.190 nan 0.000 0.458 190 D N -1.489 118.909 120.400 -0.004 0.000 2.714 190 D HA 0.344 4.981 4.640 -0.005 0.000 0.278 190 D C 0.442 176.819 176.300 0.128 0.000 1.102 190 D CA -0.643 53.385 54.000 0.045 0.000 1.108 190 D CB 1.165 41.984 40.800 0.031 0.000 1.444 190 D HN 0.533 nan 8.370 nan 0.000 0.568 191 E N -1.076 119.171 120.200 0.079 0.000 2.208 191 E HA -0.140 4.207 4.350 -0.005 0.000 0.193 191 E C 1.637 178.280 176.600 0.071 0.000 0.988 191 E CA 0.626 57.068 56.400 0.070 0.000 0.828 191 E CB 0.089 29.810 29.700 0.035 0.000 0.763 191 E HN 0.344 nan 8.360 nan 0.000 0.478 192 Q N -0.314 119.536 119.800 0.083 0.000 2.096 192 Q HA -0.197 4.140 4.340 -0.005 0.000 0.204 192 Q C 1.780 177.847 176.000 0.112 0.000 0.982 192 Q CA 1.280 57.130 55.803 0.078 0.000 0.850 192 Q CB -0.304 28.482 28.738 0.079 0.000 0.901 192 Q HN 0.446 nan 8.270 nan 0.000 0.422 193 W N 0.889 122.184 121.300 -0.009 0.000 2.409 193 W HA -0.097 4.564 4.660 0.002 0.000 0.299 193 W C 1.889 178.413 176.519 0.008 0.000 1.203 193 W CA 0.897 58.244 57.345 0.002 0.000 1.298 193 W CB -0.415 29.044 29.460 -0.001 0.000 1.127 193 W HN 0.042 nan 8.180 nan 0.000 0.528 194 L N 0.700 121.957 121.223 0.056 0.000 1.989 194 L HA -0.265 4.071 4.340 -0.005 0.000 0.211 194 L C 2.543 179.299 176.870 -0.191 0.000 1.071 194 L CA 1.828 56.600 54.840 -0.112 0.000 0.749 194 L CB -0.744 41.340 42.059 0.042 0.000 0.890 194 L HN -0.071 nan 8.230 nan 0.000 0.431 195 K N -0.685 119.654 120.400 -0.103 0.000 2.148 195 K HA -0.188 4.129 4.320 -0.005 0.000 0.204 195 K C 2.069 178.593 176.600 -0.126 0.000 1.050 195 K CA 1.051 57.283 56.287 -0.092 0.000 0.942 195 K CB -0.043 32.431 32.500 -0.044 0.000 0.724 195 K HN 0.425 nan 8.250 nan 0.000 0.446 196 Q N 0.454 120.158 119.800 -0.161 0.000 2.084 196 Q HA -0.144 4.193 4.340 -0.005 0.000 0.202 196 Q C 1.821 177.670 176.000 -0.252 0.000 0.978 196 Q CA 1.067 56.764 55.803 -0.176 0.000 0.844 196 Q CB 0.168 28.811 28.738 -0.158 0.000 0.898 196 Q HN 0.220 nan 8.270 nan 0.000 0.426 197 E N 0.201 120.148 120.200 -0.423 0.000 2.150 197 E HA -0.115 4.232 4.350 -0.005 0.000 0.193 197 E C 1.853 178.298 176.600 -0.258 0.000 0.985 197 E CA 0.907 57.041 56.400 -0.442 0.000 0.814 197 E CB -0.049 29.184 29.700 -0.777 0.000 0.752 197 E HN 0.468 nan 8.360 nan 0.000 0.466 198 M N 0.166 119.643 119.600 -0.206 0.000 2.254 198 M HA -0.082 4.395 4.480 -0.005 0.000 0.265 198 M C 2.085 178.325 176.300 -0.099 0.000 1.066 198 M CA 0.935 56.157 55.300 -0.130 0.000 1.123 198 M CB -0.025 32.516 32.600 -0.098 0.000 1.388 198 M HN -0.168 nan 8.290 nan 0.000 0.425 199 K N 0.642 120.982 120.400 -0.101 0.000 2.211 199 K HA -0.062 4.255 4.320 -0.005 0.000 0.203 199 K C 1.766 178.323 176.600 -0.071 0.000 1.050 199 K CA 0.929 57.171 56.287 -0.074 0.000 0.945 199 K CB -0.048 32.412 32.500 -0.067 0.000 0.732 199 K HN 0.331 nan 8.250 nan 0.000 0.451 200 K N 0.429 120.773 120.400 -0.092 0.000 2.211 200 K HA -0.090 4.227 4.320 -0.005 0.000 0.203 200 K C 1.116 177.680 176.600 -0.061 0.000 1.050 200 K CA 0.952 57.193 56.287 -0.076 0.000 0.945 200 K CB 0.126 32.569 32.500 -0.094 0.000 0.732 200 K HN 0.067 nan 8.250 nan 0.000 0.451 201 K N 0.597 120.956 120.400 -0.069 0.000 2.537 201 K HA 0.098 4.415 4.320 -0.005 0.000 0.206 201 K C -0.670 175.901 176.600 -0.048 0.000 1.041 201 K CA -0.161 56.091 56.287 -0.058 0.000 1.090 201 K CB 0.405 32.862 32.500 -0.071 0.000 0.833 201 K HN 0.020 nan 8.250 nan 0.000 0.493 202 N N 1.210 119.884 118.700 -0.043 0.000 2.758 202 N HA -0.178 4.559 4.740 -0.005 0.000 0.248 202 N C -1.222 174.269 175.510 -0.030 0.000 1.076 202 N CA 0.727 53.757 53.050 -0.032 0.000 0.696 202 N CB -1.238 37.235 38.487 -0.024 0.000 0.979 202 N HN 0.293 nan 8.380 nan 0.000 0.550 203 I N -0.885 119.662 120.570 -0.038 0.000 2.441 203 I HA 0.254 4.420 4.170 -0.005 0.000 0.295 203 I C 0.996 177.098 176.117 -0.026 0.000 0.994 203 I CA -0.710 60.572 61.300 -0.030 0.000 1.144 203 I CB 1.755 39.732 38.000 -0.040 0.000 1.314 203 I HN -0.053 nan 8.210 nan 0.000 0.445 204 D N 3.546 123.938 120.400 -0.014 0.000 2.394 204 D HA 0.100 4.737 4.640 -0.005 0.000 0.237 204 D C 0.086 176.380 176.300 -0.011 0.000 1.028 204 D CA 1.260 55.252 54.000 -0.013 0.000 0.937 204 D CB 0.394 41.190 40.800 -0.007 0.000 1.072 204 D HN 0.388 nan 8.370 nan 0.000 0.457 205 K N -0.837 119.562 120.400 -0.002 0.000 2.238 205 K HA 0.309 4.626 4.320 -0.005 0.000 0.239 205 K C 0.684 177.289 176.600 0.009 0.000 0.987 205 K CA -0.272 56.016 56.287 0.001 0.000 0.857 205 K CB 1.615 34.117 32.500 0.004 0.000 1.154 205 K HN -0.124 nan 8.250 nan 0.000 0.439 206 T N -0.615 113.945 114.554 0.010 0.000 3.072 206 T HA -0.047 4.300 4.350 -0.005 0.000 0.266 206 T C 0.581 175.309 174.700 0.047 0.000 1.127 206 T CA 1.262 63.372 62.100 0.017 0.000 1.107 206 T CB -0.062 68.813 68.868 0.012 0.000 0.910 206 T HN 0.536 nan 8.240 nan 0.000 0.513 207 E N 0.872 121.106 120.200 0.055 0.000 2.489 207 E HA 0.095 4.441 4.350 -0.005 0.000 0.193 207 E C 1.626 178.319 176.600 0.155 0.000 1.057 207 E CA 0.235 56.688 56.400 0.089 0.000 0.866 207 E CB 0.066 29.788 29.700 0.038 0.000 0.916 207 E HN 0.546 nan 8.360 nan 0.000 0.500 208 D N 0.096 120.576 120.400 0.134 0.000 2.317 208 D HA -0.029 4.608 4.640 -0.005 0.000 0.211 208 D C -0.036 176.424 176.300 0.266 0.000 0.966 208 D CA 0.487 54.602 54.000 0.190 0.000 0.876 208 D CB 0.543 41.396 40.800 0.087 0.000 0.927 208 D HN 0.017 nan 8.370 nan 0.000 0.519 209 V N 2.364 122.369 119.914 0.152 0.000 2.383 209 V HA 0.048 4.165 4.120 -0.005 0.000 0.275 209 V C 1.159 177.196 176.094 -0.096 0.000 1.036 209 V CA -0.307 61.996 62.300 0.005 0.000 0.889 209 V CB 1.898 33.706 31.823 -0.025 0.000 0.985 209 V HN -0.057 nan 8.190 nan 0.000 0.459 210 L N 5.392 126.375 121.223 -0.400 0.000 2.127 210 L HA 0.370 4.707 4.340 -0.005 0.000 0.203 210 L C 0.210 177.046 176.870 -0.057 0.000 1.080 210 L CA 1.658 56.179 54.840 -0.531 0.000 0.768 210 L CB 0.081 41.642 42.059 -0.831 0.000 0.924 210 L HN 0.545 nan 8.230 nan 0.000 0.444 211 F N 0.175 120.025 119.950 -0.167 0.000 2.588 211 F HA 0.680 5.204 4.527 -0.005 0.000 0.314 211 F C -1.070 174.717 175.800 -0.022 0.000 1.134 211 F CA -0.545 57.422 58.000 -0.054 0.000 0.961 211 F CB 1.283 40.272 39.000 -0.017 0.000 1.239 211 F HN -0.071 nan 8.300 nan 0.000 0.448 212 A N 5.061 127.417 122.820 -0.774 0.000 2.427 212 A HA 0.660 4.977 4.320 -0.005 0.000 0.298 212 A C -1.505 175.661 177.584 -0.697 0.000 1.036 212 A CA -0.570 51.096 52.037 -0.619 0.000 0.701 212 A CB 1.403 20.263 19.000 -0.232 0.000 1.250 212 A HN 0.837 nan 8.150 nan 0.000 0.412 213 E N 1.686 121.645 120.200 -0.402 0.000 2.266 213 E HA 0.528 4.874 4.350 -0.005 0.000 0.268 213 E C -1.245 175.474 176.600 0.199 0.000 0.879 213 E CA -0.659 55.696 56.400 -0.075 0.000 0.762 213 E CB 1.593 31.313 29.700 0.033 0.000 1.199 213 E HN 0.674 nan 8.360 nan 0.000 0.422 214 W N 3.737 125.075 121.300 0.064 0.000 2.417 214 W HA 0.427 5.083 4.660 -0.007 0.000 0.317 214 W C -1.097 175.475 176.519 0.090 0.000 1.121 214 W CA -0.285 57.131 57.345 0.118 0.000 1.208 214 W CB 0.966 30.461 29.460 0.058 0.000 1.253 214 W HN 0.739 nan 8.180 nan 0.000 0.533 215 H N 2.594 121.220 119.070 -0.740 0.000 2.834 215 H HA 0.309 4.861 4.556 -0.006 0.000 0.369 215 H C -0.814 173.630 175.328 -1.473 0.000 1.174 215 H CA -1.187 54.304 56.048 -0.929 0.000 1.165 215 H CB 1.633 31.152 29.762 -0.406 0.000 1.820 215 H HN 0.313 nan 8.280 nan 0.000 0.558 216 K N 1.619 121.437 120.400 -0.970 0.000 2.436 216 K HA -0.007 4.310 4.320 -0.005 0.000 0.282 216 K C -0.150 176.286 176.600 -0.274 0.000 1.044 216 K CA 0.818 56.689 56.287 -0.693 0.000 1.028 216 K CB -0.482 31.841 32.500 -0.295 0.000 0.919 216 K HN 0.829 nan 8.250 nan 0.000 0.474 217 N N 1.308 119.934 118.700 -0.123 0.000 2.713 217 N HA -0.274 4.463 4.740 -0.005 0.000 0.251 217 N C -0.784 174.730 175.510 0.007 0.000 1.117 217 N CA 0.795 53.847 53.050 0.004 0.000 0.770 217 N CB -0.492 38.001 38.487 0.010 0.000 1.137 217 N HN 0.489 nan 8.380 nan 0.000 0.566 218 K N 0.756 121.129 120.400 -0.045 0.000 2.245 218 K HA 0.512 4.829 4.320 -0.005 0.000 0.234 218 K C -2.321 174.337 176.600 0.096 0.000 1.021 218 K CA -1.546 54.734 56.287 -0.011 0.000 0.898 218 K CB 0.664 33.112 32.500 -0.086 0.000 1.163 218 K HN -0.156 nan 8.250 nan 0.000 0.459 219 P HA 0.151 nan 4.420 nan 0.000 0.286 219 P C -0.984 176.404 177.300 0.146 0.000 1.269 219 P CA -0.477 62.695 63.100 0.119 0.000 0.787 219 P CB 0.711 32.454 31.700 0.070 0.000 0.920 220 L N 4.603 125.930 121.223 0.173 0.000 2.453 220 L HA 0.145 4.482 4.340 -0.005 0.000 0.272 220 L C -0.308 176.653 176.870 0.153 0.000 1.182 220 L CA -0.274 54.685 54.840 0.199 0.000 0.858 220 L CB -0.088 42.044 42.059 0.121 0.000 1.120 220 L HN 0.309 nan 8.230 nan 0.000 0.474 221 Y N 4.109 124.431 120.300 0.037 0.000 2.326 221 Y HA 0.500 5.048 4.550 -0.003 0.000 0.337 221 Y C -0.062 175.818 175.900 -0.034 0.000 1.023 221 Y CA -0.401 57.709 58.100 0.016 0.000 1.143 221 Y CB 0.959 39.450 38.460 0.051 0.000 1.183 221 Y HN 0.732 nan 8.280 nan 0.000 0.485 222 T N 3.043 117.310 114.554 -0.478 0.000 2.876 222 T HA 0.692 5.039 4.350 -0.005 0.000 0.289 222 T C -1.461 172.953 174.700 -0.477 0.000 1.014 222 T CA -0.898 60.972 62.100 -0.384 0.000 0.986 222 T CB 1.395 70.135 68.868 -0.214 0.000 1.021 222 T HN 0.371 nan 8.240 nan 0.000 0.458 223 V N 3.659 123.420 119.914 -0.255 0.000 2.349 223 V HA 0.497 4.614 4.120 -0.005 0.000 0.284 223 V C 0.883 176.901 176.094 -0.126 0.000 1.014 223 V CA -0.742 61.465 62.300 -0.155 0.000 0.826 223 V CB 1.228 33.047 31.823 -0.007 0.000 1.009 223 V HN 1.250 nan 8.190 nan 0.000 0.431 224 T N 1.217 115.709 114.554 -0.104 0.000 2.828 224 T HA 0.254 4.601 4.350 -0.005 0.000 0.290 224 T C 0.959 175.627 174.700 -0.054 0.000 1.019 224 T CA -0.019 62.046 62.100 -0.059 0.000 1.031 224 T CB 0.695 69.557 68.868 -0.010 0.000 1.001 224 T HN 0.393 nan 8.240 nan 0.000 0.531 225 Y N 0.441 120.744 120.300 0.005 0.000 2.274 225 Y HA -0.047 4.498 4.550 -0.008 0.000 0.290 225 Y C 2.661 178.565 175.900 0.006 0.000 1.145 225 Y CA 1.562 59.668 58.100 0.011 0.000 1.203 225 Y CB -0.428 38.038 38.460 0.010 0.000 0.984 225 Y HN 0.817 nan 8.280 nan 0.000 0.533 226 E N -0.052 120.232 120.200 0.140 0.000 2.033 226 E HA -0.321 4.026 4.350 -0.005 0.000 0.199 226 E C 2.001 178.629 176.600 0.047 0.000 1.011 226 E CA 1.836 58.281 56.400 0.075 0.000 0.815 226 E CB -0.295 29.432 29.700 0.045 0.000 0.755 226 E HN 0.586 nan 8.360 nan 0.000 0.451 227 Q N 0.190 120.004 119.800 0.023 0.000 2.364 227 Q HA -0.114 4.223 4.340 -0.005 0.000 0.209 227 Q C 2.224 178.232 176.000 0.013 0.000 0.977 227 Q CA 1.381 57.189 55.803 0.008 0.000 0.885 227 Q CB -0.006 28.724 28.738 -0.012 0.000 0.941 227 Q HN 0.231 nan 8.270 nan 0.000 0.464 228 S N 0.457 116.168 115.700 0.019 0.000 2.428 228 S HA -0.094 4.372 4.470 -0.005 0.000 0.230 228 S C 1.621 176.238 174.600 0.028 0.000 1.014 228 S CA 0.780 58.990 58.200 0.016 0.000 0.957 228 S CB 0.016 63.225 63.200 0.014 0.000 0.784 228 S HN 0.350 nan 8.310 nan 0.000 0.499 229 R N 1.966 122.489 120.500 0.038 0.000 2.250 229 R HA 0.322 4.659 4.340 -0.005 0.000 0.194 229 R C 1.187 177.502 176.300 0.025 0.000 0.927 229 R CA 0.553 56.673 56.100 0.035 0.000 1.052 229 R CB -0.463 29.863 30.300 0.043 0.000 1.055 229 R HN 0.429 nan 8.270 nan 0.000 0.537 230 S N 0.000 115.714 115.700 0.024 0.000 2.498 230 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 230 S CA 0.000 58.211 58.200 0.018 0.000 1.107 230 S CB 0.000 63.210 63.200 0.016 0.000 0.593 230 S HN 0.000 nan 8.310 nan 0.000 0.517