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 1hu8_1_C DATA FIRST_RESID 99 DATA SEQUENCE TYQGNYGFHL GFLQSGTAKS VMCTYSPPLN KLFCQLAKTC PVQLWVSATP DATA SEQUENCE PAGSRVRAMA IYKKSQHMTE VVRRCPHHER CSDGDGLAPP QHLIRVEGNL DATA SEQUENCE APEYLEDRQT FRHSVVVPYE PPEAGSEYTT IHYKYMCNSS CMGGMNRRPI DATA SEQUENCE LTIITLEDSS GNLLGRDSFE VRVCACPGRD RRTEEE 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 99 T HA 0.000 nan 4.350 nan 0.000 0.228 99 T C 0.000 174.860 174.700 0.267 0.000 1.109 99 T CA 0.000 62.202 62.100 0.169 0.000 1.349 99 T CB 0.000 68.947 68.868 0.132 0.000 0.612 100 Y N 0.828 121.189 120.300 0.102 0.000 2.252 100 Y HA 0.327 4.877 4.550 0.000 0.000 0.326 100 Y C -2.123 173.870 175.900 0.155 0.000 1.429 100 Y CA -0.391 57.771 58.100 0.103 0.000 1.537 100 Y CB 0.333 38.849 38.460 0.094 0.000 1.254 100 Y HN 1.075 nan 8.280 nan 0.000 0.447 101 Q N 5.025 124.573 119.800 -0.420 0.000 2.325 101 Q HA 0.759 5.099 4.340 0.000 0.000 0.262 101 Q C 0.308 175.865 176.000 -0.739 0.000 0.968 101 Q CA -0.569 55.008 55.803 -0.376 0.000 0.877 101 Q CB 2.407 31.086 28.738 -0.098 0.000 1.253 101 Q HN 0.953 nan 8.270 nan 0.000 0.448 102 G N 2.652 111.097 108.800 -0.592 0.000 2.583 102 G HA2 -0.076 3.884 3.960 0.000 0.000 0.275 102 G HA3 -0.076 3.884 3.960 0.000 0.000 0.275 102 G C 0.287 175.172 174.900 -0.024 0.000 1.342 102 G CA -0.442 44.500 45.100 -0.264 0.000 1.030 102 G HN 0.820 nan 8.290 nan 0.000 0.520 103 N N -1.162 117.509 118.700 -0.047 0.000 2.348 103 N HA -0.129 4.611 4.740 0.000 0.000 0.185 103 N C 1.282 176.579 175.510 -0.356 0.000 1.019 103 N CA 1.291 54.173 53.050 -0.279 0.000 0.880 103 N CB -0.283 37.902 38.487 -0.503 0.000 0.965 103 N HN 0.592 nan 8.380 nan 0.000 0.437 104 Y N -0.418 119.898 120.300 0.027 0.000 2.471 104 Y HA 0.306 4.856 4.550 0.000 0.000 0.286 104 Y C 1.647 177.608 175.900 0.103 0.000 1.188 104 Y CA -0.266 57.867 58.100 0.056 0.000 1.286 104 Y CB -0.334 38.142 38.460 0.028 0.000 1.072 104 Y HN 0.029 nan 8.280 nan 0.000 0.517 105 G N 1.144 110.042 108.800 0.163 0.000 2.341 105 G HA2 -0.374 3.586 3.960 0.000 0.000 0.292 105 G HA3 -0.374 3.586 3.960 0.000 0.000 0.292 105 G C 0.036 175.134 174.900 0.330 0.000 1.021 105 G CA -0.033 45.154 45.100 0.145 0.000 0.905 105 G HN 0.361 nan 8.290 nan 0.000 0.508 106 F N 2.704 122.737 119.950 0.137 0.000 2.595 106 F HA 0.484 5.011 4.527 -0.000 0.000 0.359 106 F C 0.937 176.911 175.800 0.290 0.000 1.147 106 F CA 0.394 58.488 58.000 0.157 0.000 1.341 106 F CB 0.497 39.490 39.000 -0.012 0.000 1.104 106 F HN 0.664 nan 8.300 nan 0.000 0.603 107 H N 4.125 122.686 119.070 -0.849 0.000 3.016 107 H HA 0.275 4.831 4.556 0.000 0.000 0.289 107 H C -1.892 173.096 175.328 -0.567 0.000 1.224 107 H CA -1.270 54.401 56.048 -0.628 0.000 1.485 107 H CB -0.307 29.292 29.762 -0.272 0.000 1.999 107 H HN 0.534 nan 8.280 nan 0.000 0.511 108 L N 1.530 122.513 121.223 -0.401 0.000 2.475 108 L HA 0.673 5.013 4.340 0.000 0.000 0.253 108 L C 1.313 178.063 176.870 -0.200 0.000 1.198 108 L CA 0.954 55.643 54.840 -0.253 0.000 0.814 108 L CB 1.005 43.049 42.059 -0.025 0.000 1.134 108 L HN 0.966 nan 8.230 nan 0.000 0.478 109 G N -0.003 108.680 108.800 -0.195 0.000 2.682 109 G HA2 0.655 4.615 3.960 0.000 0.000 0.300 109 G HA3 0.655 4.615 3.960 0.000 0.000 0.300 109 G C -1.837 172.857 174.900 -0.344 0.000 1.391 109 G CA -0.239 44.751 45.100 -0.183 0.000 0.990 109 G HN 0.136 nan 8.290 nan 0.000 0.501 110 F N 0.518 120.230 119.950 -0.397 0.000 2.540 110 F HA 0.449 4.976 4.527 0.000 0.000 0.317 110 F C -0.057 175.609 175.800 -0.223 0.000 1.104 110 F CA -1.102 56.648 58.000 -0.416 0.000 0.913 110 F CB 2.438 40.918 39.000 -0.867 0.000 1.170 110 F HN 0.340 nan 8.300 nan 0.000 0.450 111 L N 5.049 126.252 121.223 -0.033 0.000 2.433 111 L HA 0.217 4.557 4.340 0.000 0.000 0.284 111 L C 0.333 177.257 176.870 0.090 0.000 1.120 111 L CA -0.175 54.675 54.840 0.016 0.000 0.879 111 L CB -0.291 41.774 42.059 0.009 0.000 1.232 111 L HN 0.619 nan 8.230 nan 0.000 0.454 112 Q N 2.779 122.636 119.800 0.096 0.000 2.308 112 Q HA -0.010 4.330 4.340 0.000 0.000 0.313 112 Q C 0.128 176.180 176.000 0.087 0.000 1.075 112 Q CA 0.588 56.456 55.803 0.109 0.000 0.995 112 Q CB -0.043 28.742 28.738 0.078 0.000 1.107 112 Q HN 0.687 nan 8.270 nan 0.000 0.380 113 S N 1.448 117.202 115.700 0.090 0.000 2.632 113 S HA 0.326 4.796 4.470 0.000 0.000 0.237 113 S C 0.477 175.102 174.600 0.041 0.000 1.037 113 S CA 0.070 58.311 58.200 0.069 0.000 1.009 113 S CB 0.988 64.241 63.200 0.088 0.000 0.974 113 S HN 1.106 nan 8.310 nan 0.000 0.544 114 G N 1.751 110.566 108.800 0.024 0.000 2.825 114 G HA2 -0.242 3.718 3.960 0.000 0.000 0.686 114 G HA3 -0.242 3.718 3.960 0.000 0.000 0.686 114 G C 0.170 175.057 174.900 -0.022 0.000 1.362 114 G CA -0.012 45.085 45.100 -0.005 0.000 0.975 114 G HN 0.268 nan 8.290 nan 0.000 0.594 115 T N 0.714 115.235 114.554 -0.055 0.000 3.816 115 T HA 0.378 4.728 4.350 0.000 0.000 0.256 115 T C 1.505 176.181 174.700 -0.040 0.000 1.117 115 T CA 1.355 63.410 62.100 -0.076 0.000 0.973 115 T CB -1.189 67.616 68.868 -0.106 0.000 1.070 115 T HN 2.042 nan 8.240 nan 0.000 0.604 116 A N 1.639 124.450 122.820 -0.014 0.000 2.537 116 A HA 0.171 4.491 4.320 0.000 0.000 0.260 116 A C 1.021 178.610 177.584 0.007 0.000 1.082 116 A CA -0.037 52.000 52.037 0.001 0.000 0.765 116 A CB -0.008 19.000 19.000 0.014 0.000 1.019 116 A HN 0.689 nan 8.150 nan 0.000 0.507 117 K N 2.222 122.625 120.400 0.005 0.000 2.914 117 K HA 0.041 4.361 4.320 0.000 0.000 0.246 117 K C 0.492 177.106 176.600 0.024 0.000 0.949 117 K CA 0.693 56.988 56.287 0.013 0.000 1.136 117 K CB -0.127 32.378 32.500 0.009 0.000 0.976 117 K HN 0.607 nan 8.250 nan 0.000 0.473 118 S N -0.954 114.764 115.700 0.030 0.000 2.658 118 S HA 0.055 4.525 4.470 0.000 0.000 0.277 118 S C 0.565 175.193 174.600 0.047 0.000 1.078 118 S CA -0.456 57.766 58.200 0.036 0.000 1.124 118 S CB 0.567 63.785 63.200 0.031 0.000 1.016 118 S HN 0.011 nan 8.310 nan 0.000 0.543 119 V N 3.011 122.954 119.914 0.048 0.000 3.484 119 V HA 0.107 4.227 4.120 0.000 0.000 0.304 119 V C 0.980 177.120 176.094 0.078 0.000 1.116 119 V CA 0.832 63.169 62.300 0.062 0.000 1.187 119 V CB 0.199 32.059 31.823 0.062 0.000 1.062 119 V HN 0.430 nan 8.190 nan 0.000 0.489 120 M N 0.744 120.401 119.600 0.094 0.000 2.306 120 M HA 0.299 4.779 4.480 0.000 0.000 0.292 120 M C 0.025 176.411 176.300 0.142 0.000 1.018 120 M CA 0.324 55.691 55.300 0.112 0.000 1.007 120 M CB 0.979 33.643 32.600 0.107 0.000 1.510 120 M HN 0.598 nan 8.290 nan 0.000 0.537 121 C N 0.858 120.247 119.300 0.147 0.000 3.220 121 C HA 0.523 4.983 4.460 0.000 0.000 0.352 121 C C -0.246 174.859 174.990 0.190 0.000 1.031 121 C CA -0.367 58.763 59.018 0.187 0.000 1.338 121 C CB 0.318 28.171 27.740 0.188 0.000 1.763 121 C HN 0.346 nan 8.230 nan 0.000 0.548 122 T N 3.312 117.992 114.554 0.209 0.000 2.912 122 T HA 0.676 5.026 4.350 0.000 0.000 0.288 122 T C -1.506 173.355 174.700 0.269 0.000 1.030 122 T CA -0.170 62.036 62.100 0.177 0.000 1.020 122 T CB 1.358 70.257 68.868 0.050 0.000 1.056 122 T HN 0.669 nan 8.240 nan 0.000 0.480 123 Y N 2.233 122.569 120.300 0.060 0.000 2.409 123 Y HA 0.601 5.151 4.550 0.000 0.000 0.343 123 Y C -0.174 175.686 175.900 -0.067 0.000 0.973 123 Y CA -0.964 57.152 58.100 0.027 0.000 1.064 123 Y CB 2.007 40.472 38.460 0.007 0.000 1.207 123 Y HN 0.524 nan 8.280 nan 0.000 0.452 124 S N 8.458 123.813 115.700 -0.574 0.000 2.567 124 S HA 0.346 4.816 4.470 0.000 0.000 0.262 124 S C -1.992 172.129 174.600 -0.798 0.000 1.237 124 S CA -1.696 56.179 58.200 -0.543 0.000 1.093 124 S CB 0.359 63.323 63.200 -0.392 0.000 1.095 124 S HN 0.664 nan 8.310 nan 0.000 0.489 125 P HA -0.226 nan 4.420 nan 0.000 0.225 125 P C -1.358 175.736 177.300 -0.343 0.000 1.154 125 P CA 1.846 64.635 63.100 -0.517 0.000 0.933 125 P CB -0.763 30.831 31.700 -0.176 0.000 0.790 126 P HA -0.148 nan 4.420 nan 0.000 0.211 126 P C 1.373 178.586 177.300 -0.146 0.000 1.179 126 P CA 1.625 64.632 63.100 -0.156 0.000 0.910 126 P CB -0.560 31.065 31.700 -0.125 0.000 0.785 127 L N -0.484 120.644 121.223 -0.158 0.000 2.201 127 L HA -0.009 4.331 4.340 0.000 0.000 0.212 127 L C 1.306 178.120 176.870 -0.093 0.000 1.105 127 L CA 1.384 56.168 54.840 -0.093 0.000 0.775 127 L CB -1.978 40.061 42.059 -0.033 0.000 0.913 127 L HN 0.277 nan 8.230 nan 0.000 0.440 128 N N 0.078 118.645 118.700 -0.223 0.000 2.756 128 N HA -0.247 4.493 4.740 0.000 0.000 0.248 128 N C 0.052 175.597 175.510 0.058 0.000 1.062 128 N CA 0.261 53.258 53.050 -0.088 0.000 0.696 128 N CB -0.654 37.860 38.487 0.044 0.000 0.946 128 N HN 0.394 nan 8.380 nan 0.000 0.548 129 K N 1.670 122.064 120.400 -0.011 0.000 2.483 129 K HA 0.333 4.653 4.320 0.000 0.000 0.256 129 K C -0.569 176.252 176.600 0.369 0.000 0.961 129 K CA -0.812 55.575 56.287 0.166 0.000 0.873 129 K CB 0.877 33.483 32.500 0.177 0.000 1.107 129 K HN 0.229 nan 8.250 nan 0.000 0.432 130 L N 4.624 126.084 121.223 0.394 0.000 2.380 130 L HA 0.424 4.764 4.340 0.000 0.000 0.273 130 L C -1.529 175.498 176.870 0.262 0.000 1.138 130 L CA 0.518 55.643 54.840 0.476 0.000 0.832 130 L CB 0.179 42.583 42.059 0.574 0.000 1.124 130 L HN 0.466 nan 8.230 nan 0.000 0.454 131 F N 4.984 125.004 119.950 0.118 0.000 2.445 131 F HA 0.527 5.054 4.527 0.000 0.000 0.348 131 F C 0.144 175.988 175.800 0.072 0.000 1.125 131 F CA -0.658 57.373 58.000 0.052 0.000 0.983 131 F CB 1.153 40.175 39.000 0.036 0.000 1.198 131 F HN 0.750 nan 8.300 nan 0.000 0.436 132 C N 0.822 120.206 119.300 0.141 0.000 3.080 132 C HA 0.798 5.258 4.460 0.000 0.000 0.307 132 C C -0.666 174.389 174.990 0.108 0.000 1.311 132 C CA -1.091 58.017 59.018 0.149 0.000 1.533 132 C CB 1.463 29.308 27.740 0.176 0.000 1.970 132 C HN 0.774 nan 8.230 nan 0.000 0.467 133 Q N 0.640 120.520 119.800 0.133 0.000 2.214 133 Q HA 0.511 4.851 4.340 0.000 0.000 0.251 133 Q C -0.376 175.706 176.000 0.136 0.000 0.936 133 Q CA -0.637 55.236 55.803 0.117 0.000 0.894 133 Q CB 1.794 30.600 28.738 0.114 0.000 1.252 133 Q HN 0.762 nan 8.270 nan 0.000 0.448 134 L N 1.845 123.142 121.223 0.124 0.000 2.615 134 L HA -0.054 4.286 4.340 0.000 0.000 0.284 134 L C -0.108 176.855 176.870 0.155 0.000 1.237 134 L CA 0.555 55.482 54.840 0.144 0.000 0.905 134 L CB 0.013 42.160 42.059 0.147 0.000 1.149 134 L HN 0.965 nan 8.230 nan 0.000 0.499 135 A N 2.955 125.879 122.820 0.173 0.000 2.416 135 A HA -0.209 4.111 4.320 0.000 0.000 0.293 135 A C -0.086 177.586 177.584 0.146 0.000 1.452 135 A CA 1.354 53.483 52.037 0.152 0.000 0.738 135 A CB -1.217 17.857 19.000 0.122 0.000 1.123 135 A HN 0.704 nan 8.150 nan 0.000 0.389 136 K N 0.225 120.733 120.400 0.180 0.000 2.535 136 K HA 0.589 4.909 4.320 0.000 0.000 0.251 136 K C 0.026 176.747 176.600 0.202 0.000 0.942 136 K CA 0.223 56.610 56.287 0.167 0.000 0.798 136 K CB 1.200 33.794 32.500 0.156 0.000 1.267 136 K HN 0.430 nan 8.250 nan 0.000 0.434 137 T N 2.793 117.453 114.554 0.176 0.000 2.765 137 T HA -0.037 4.313 4.350 0.000 0.000 0.275 137 T C -0.181 174.656 174.700 0.228 0.000 1.007 137 T CA 0.426 62.650 62.100 0.206 0.000 1.175 137 T CB -0.606 68.381 68.868 0.198 0.000 0.993 137 T HN 0.514 nan 8.240 nan 0.000 0.510 138 C N 8.111 127.565 119.300 0.257 0.000 2.439 138 C HA 0.274 4.734 4.460 0.000 0.000 0.298 138 C C -1.500 173.553 174.990 0.106 0.000 1.094 138 C CA -1.718 57.452 59.018 0.254 0.000 1.609 138 C CB 0.029 28.034 27.740 0.441 0.000 1.723 138 C HN 0.649 nan 8.230 nan 0.000 0.423 139 P HA 0.013 nan 4.420 nan 0.000 0.235 139 P C 0.435 177.530 177.300 -0.341 0.000 1.670 139 P CA 0.807 63.718 63.100 -0.314 0.000 1.017 139 P CB -0.291 31.271 31.700 -0.230 0.000 1.945 140 V N -0.253 119.460 119.914 -0.336 0.000 2.740 140 V HA 0.135 4.255 4.120 0.000 0.000 0.303 140 V C 0.198 175.995 176.094 -0.496 0.000 1.054 140 V CA -0.267 61.613 62.300 -0.701 0.000 1.106 140 V CB 0.082 31.523 31.823 -0.637 0.000 0.957 140 V HN 0.212 nan 8.190 nan 0.000 0.486 141 Q N 3.329 122.787 119.800 -0.571 0.000 2.214 141 Q HA 0.719 5.059 4.340 0.000 0.000 0.251 141 Q C -1.383 174.559 176.000 -0.097 0.000 0.936 141 Q CA -0.826 54.843 55.803 -0.223 0.000 0.894 141 Q CB 1.964 30.598 28.738 -0.173 0.000 1.252 141 Q HN 0.675 nan 8.270 nan 0.000 0.448 142 L N 1.422 122.654 121.223 0.015 0.000 2.356 142 L HA 0.489 4.829 4.340 0.000 0.000 0.277 142 L C -1.326 175.562 176.870 0.029 0.000 0.996 142 L CA -0.106 54.787 54.840 0.089 0.000 0.822 142 L CB 0.846 43.070 42.059 0.275 0.000 1.256 142 L HN 0.565 nan 8.230 nan 0.000 0.413 143 W N 3.341 124.438 121.300 -0.338 0.000 2.719 143 W HA 0.867 5.527 4.660 -0.000 0.000 0.352 143 W C -0.713 175.712 176.519 -0.158 0.000 1.085 143 W CA -0.905 56.237 57.345 -0.337 0.000 1.187 143 W CB 1.951 30.929 29.460 -0.803 0.000 1.417 143 W HN 0.300 nan 8.180 nan 0.000 0.557 144 V N -0.872 119.231 119.914 0.315 0.000 2.871 144 V HA 0.270 4.390 4.120 0.000 0.000 0.283 144 V C -0.130 176.152 176.094 0.314 0.000 1.422 144 V CA -0.991 61.522 62.300 0.355 0.000 0.943 144 V CB 0.831 32.829 31.823 0.291 0.000 1.125 144 V HN 0.622 nan 8.190 nan 0.000 0.440 145 S N 1.263 117.142 115.700 0.299 0.000 2.605 145 S HA 0.763 5.233 4.470 0.000 0.000 0.217 145 S C 0.584 175.287 174.600 0.171 0.000 0.958 145 S CA 0.334 58.663 58.200 0.216 0.000 0.919 145 S CB 0.431 63.738 63.200 0.179 0.000 0.780 145 S HN 2.151 nan 8.310 nan 0.000 0.507 146 A N 0.702 123.649 122.820 0.211 0.000 2.520 146 A HA 0.693 5.013 4.320 0.000 0.000 0.298 146 A C -0.515 177.255 177.584 0.310 0.000 1.051 146 A CA -0.603 51.563 52.037 0.214 0.000 0.690 146 A CB 1.281 20.370 19.000 0.147 0.000 1.281 146 A HN 0.107 nan 8.150 nan 0.000 0.402 147 T N 4.023 118.751 114.554 0.290 0.000 2.767 147 T HA 0.583 4.933 4.350 0.000 0.000 0.284 147 T C -2.354 172.505 174.700 0.264 0.000 0.973 147 T CA -0.608 61.655 62.100 0.272 0.000 0.996 147 T CB 0.962 69.946 68.868 0.193 0.000 0.927 147 T HN 0.501 nan 8.240 nan 0.000 0.456 148 P HA 0.228 nan 4.420 nan 0.000 0.271 148 P C -1.989 175.277 177.300 -0.056 0.000 1.244 148 P CA -1.085 61.814 63.100 -0.335 0.000 0.793 148 P CB -0.138 31.273 31.700 -0.482 0.000 0.984 149 P HA 0.120 nan 4.420 nan 0.000 0.312 149 P C -0.958 176.340 177.300 -0.002 0.000 1.307 149 P CA -0.214 62.887 63.100 0.002 0.000 0.738 149 P CB 0.140 31.845 31.700 0.010 0.000 1.422 150 A N -1.014 121.807 122.820 0.002 0.000 2.316 150 A HA 0.549 4.870 4.320 0.000 0.000 0.311 150 A C 0.848 178.426 177.584 -0.010 0.000 1.339 150 A CA 0.261 52.297 52.037 -0.003 0.000 0.960 150 A CB -1.067 17.933 19.000 -0.001 0.000 1.152 150 A HN 0.805 nan 8.150 nan 0.000 0.547 151 G N 1.436 110.228 108.800 -0.012 0.000 2.234 151 G HA2 -0.127 3.833 3.960 0.000 0.000 0.153 151 G HA3 -0.127 3.833 3.960 0.000 0.000 0.153 151 G C 0.278 175.163 174.900 -0.025 0.000 1.013 151 G CA -0.015 45.075 45.100 -0.017 0.000 0.712 151 G HN 0.863 nan 8.290 nan 0.000 0.491 152 S N 1.494 117.180 115.700 -0.023 0.000 2.498 152 S HA 0.506 4.976 4.470 0.000 0.000 0.281 152 S C 0.686 175.279 174.600 -0.011 0.000 1.265 152 S CA 0.131 58.298 58.200 -0.055 0.000 1.071 152 S CB 0.766 63.918 63.200 -0.079 0.000 0.894 152 S HN 0.488 nan 8.310 nan 0.000 0.491 153 R N 1.563 122.026 120.500 -0.061 0.000 2.832 153 R HA 0.606 4.946 4.340 0.000 0.000 0.271 153 R C -1.246 175.006 176.300 -0.081 0.000 0.996 153 R CA -0.881 55.197 56.100 -0.036 0.000 0.977 153 R CB 1.525 31.806 30.300 -0.032 0.000 1.168 153 R HN 0.354 nan 8.270 nan 0.000 0.482 154 V N 2.470 122.368 119.914 -0.028 0.000 2.313 154 V HA 0.348 4.468 4.120 0.000 0.000 0.278 154 V C 0.143 176.263 176.094 0.043 0.000 1.017 154 V CA -0.668 61.624 62.300 -0.014 0.000 0.823 154 V CB 1.038 32.906 31.823 0.075 0.000 1.010 154 V HN 0.560 nan 8.190 nan 0.000 0.443 155 R N 3.506 124.019 120.500 0.021 0.000 2.349 155 R HA 0.757 5.097 4.340 0.000 0.000 0.299 155 R C -0.355 175.980 176.300 0.058 0.000 1.027 155 R CA -0.291 55.830 56.100 0.034 0.000 0.958 155 R CB 1.436 31.743 30.300 0.011 0.000 1.047 155 R HN 0.763 nan 8.270 nan 0.000 0.468 156 A N 5.929 128.774 122.820 0.041 0.000 2.311 156 A HA 0.475 4.795 4.320 0.000 0.000 0.306 156 A C -0.869 176.684 177.584 -0.051 0.000 1.189 156 A CA -0.693 51.315 52.037 -0.048 0.000 0.791 156 A CB 1.077 19.948 19.000 -0.215 0.000 1.172 156 A HN 0.798 nan 8.150 nan 0.000 0.481 157 M N 3.262 122.827 119.600 -0.058 0.000 2.326 157 M HA 0.680 5.160 4.480 0.000 0.000 0.292 157 M C -0.991 175.252 176.300 -0.096 0.000 1.081 157 M CA -0.494 54.775 55.300 -0.052 0.000 0.919 157 M CB 1.888 34.477 32.600 -0.020 0.000 1.634 157 M HN 0.796 nan 8.290 nan 0.000 0.451 158 A N 6.097 128.848 122.820 -0.116 0.000 2.292 158 A HA 0.795 5.115 4.320 0.000 0.000 0.319 158 A C -0.724 176.733 177.584 -0.211 0.000 1.206 158 A CA -0.742 51.195 52.037 -0.166 0.000 0.835 158 A CB 0.398 19.309 19.000 -0.149 0.000 1.164 158 A HN 0.941 nan 8.150 nan 0.000 0.505 159 I N -1.433 119.006 120.570 -0.219 0.000 3.145 159 I HA 0.652 4.822 4.170 0.000 0.000 0.313 159 I C -1.248 174.714 176.117 -0.257 0.000 1.122 159 I CA -1.261 59.914 61.300 -0.208 0.000 0.987 159 I CB 1.674 39.629 38.000 -0.075 0.000 1.236 159 I HN 0.577 nan 8.210 nan 0.000 0.453 160 Y N 1.933 122.214 120.300 -0.032 0.000 2.319 160 Y HA 0.169 4.719 4.550 0.000 0.000 0.328 160 Y C 1.287 177.171 175.900 -0.027 0.000 1.133 160 Y CA -0.005 58.074 58.100 -0.035 0.000 1.265 160 Y CB 1.260 39.720 38.460 -0.001 0.000 1.218 160 Y HN 0.628 nan 8.280 nan 0.000 0.508 161 K N 2.455 122.930 120.400 0.124 0.000 2.009 161 K HA -0.119 4.201 4.320 0.000 0.000 0.210 161 K C -0.205 176.443 176.600 0.080 0.000 1.049 161 K CA 1.562 57.884 56.287 0.058 0.000 0.929 161 K CB -0.016 32.495 32.500 0.018 0.000 0.714 161 K HN 0.500 nan 8.250 nan 0.000 0.440 162 K N 1.050 121.513 120.400 0.105 0.000 2.368 162 K HA 0.020 4.340 4.320 0.000 0.000 0.282 162 K C 1.086 177.773 176.600 0.146 0.000 1.035 162 K CA 0.373 56.733 56.287 0.121 0.000 0.973 162 K CB 1.087 33.682 32.500 0.158 0.000 0.957 162 K HN 0.327 nan 8.250 nan 0.000 0.474 163 S N 2.443 118.195 115.700 0.087 0.000 2.419 163 S HA -0.241 4.229 4.470 0.000 0.000 0.235 163 S C 1.526 176.146 174.600 0.033 0.000 1.019 163 S CA 0.958 59.193 58.200 0.058 0.000 0.982 163 S CB -0.141 63.077 63.200 0.030 0.000 0.789 163 S HN 0.539 nan 8.310 nan 0.000 0.490 164 Q N 1.504 121.317 119.800 0.021 0.000 2.077 164 Q HA -0.119 4.221 4.340 0.000 0.000 0.206 164 Q C 1.200 177.037 176.000 -0.272 0.000 0.989 164 Q CA 2.065 57.781 55.803 -0.146 0.000 0.853 164 Q CB -0.618 27.987 28.738 -0.222 0.000 0.907 164 Q HN 0.885 nan 8.270 nan 0.000 0.418 165 H N -1.707 117.317 119.070 -0.078 0.000 2.507 165 H HA 0.234 4.790 4.556 -0.000 0.000 0.294 165 H C 0.892 176.226 175.328 0.010 0.000 1.064 165 H CA -0.089 55.876 56.048 -0.139 0.000 1.138 165 H CB 0.051 29.560 29.762 -0.421 0.000 1.515 165 H HN 0.101 nan 8.280 nan 0.000 0.547 166 M N 1.111 120.793 119.600 0.137 0.000 2.080 166 M HA -0.162 4.318 4.480 0.000 0.000 0.260 166 M C 2.210 178.589 176.300 0.132 0.000 1.068 166 M CA 2.017 57.402 55.300 0.142 0.000 1.109 166 M CB -0.371 32.275 32.600 0.077 0.000 1.342 166 M HN 0.405 nan 8.290 nan 0.000 0.405 167 T N -2.047 112.557 114.554 0.083 0.000 3.098 167 T HA -0.060 4.290 4.350 0.000 0.000 0.266 167 T C 0.768 175.530 174.700 0.104 0.000 1.145 167 T CA 0.413 62.557 62.100 0.073 0.000 1.092 167 T CB -0.632 68.260 68.868 0.039 0.000 0.908 167 T HN 0.577 nan 8.240 nan 0.000 0.526 168 E N 0.807 121.097 120.200 0.151 0.000 2.313 168 E HA 0.405 4.755 4.350 0.000 0.000 0.272 168 E C -0.856 175.879 176.600 0.224 0.000 1.038 168 E CA -0.773 55.734 56.400 0.178 0.000 0.863 168 E CB 1.298 31.096 29.700 0.163 0.000 1.060 168 E HN 0.092 nan 8.360 nan 0.000 0.402 169 V N 3.758 123.756 119.914 0.140 0.000 2.607 169 V HA 0.100 4.220 4.120 0.000 0.000 0.289 169 V C -0.097 175.975 176.094 -0.036 0.000 1.053 169 V CA -0.656 61.658 62.300 0.023 0.000 0.996 169 V CB 1.512 33.320 31.823 -0.025 0.000 0.995 169 V HN 0.490 nan 8.190 nan 0.000 0.476 170 V N 6.608 126.395 119.914 -0.211 0.000 2.389 170 V HA 0.445 4.565 4.120 0.000 0.000 0.264 170 V C 0.326 176.243 176.094 -0.295 0.000 1.049 170 V CA -0.203 61.919 62.300 -0.295 0.000 0.932 170 V CB 0.124 31.692 31.823 -0.425 0.000 1.011 170 V HN 0.852 nan 8.190 nan 0.000 0.475 171 R N 3.264 123.658 120.500 -0.176 0.000 2.836 171 R HA 0.625 4.965 4.340 0.000 0.000 0.269 171 R C -0.381 175.907 176.300 -0.020 0.000 1.010 171 R CA -1.132 54.888 56.100 -0.134 0.000 0.930 171 R CB 2.314 32.545 30.300 -0.116 0.000 1.218 171 R HN 0.585 nan 8.270 nan 0.000 0.473 172 R N 0.157 120.677 120.500 0.034 0.000 2.774 172 R HA 0.148 4.488 4.340 0.000 0.000 0.269 172 R C 0.275 176.614 176.300 0.065 0.000 1.068 172 R CA -0.313 55.815 56.100 0.047 0.000 1.180 172 R CB 0.150 30.503 30.300 0.088 0.000 1.077 172 R HN 0.665 nan 8.270 nan 0.000 0.513 173 C N 0.036 119.387 119.300 0.085 0.000 2.520 173 C HA 0.295 4.755 4.460 0.000 0.000 0.376 173 C C -1.284 173.797 174.990 0.151 0.000 1.268 173 C CA -1.772 57.321 59.018 0.124 0.000 2.414 173 C CB 0.811 28.649 27.740 0.163 0.000 2.521 173 C HN 0.594 nan 8.230 nan 0.000 0.618 174 P HA -0.195 nan 4.420 nan 0.000 0.218 174 P C 1.313 178.696 177.300 0.137 0.000 1.146 174 P CA 2.134 65.300 63.100 0.110 0.000 0.820 174 P CB -0.247 31.508 31.700 0.092 0.000 0.778 175 H N -1.185 117.945 119.070 0.100 0.000 2.284 175 H HA -0.111 4.445 4.556 0.000 0.000 0.304 175 H C 1.853 177.198 175.328 0.029 0.000 1.069 175 H CA 1.961 58.045 56.048 0.060 0.000 1.327 175 H CB -0.851 28.951 29.762 0.066 0.000 1.387 175 H HN 0.147 nan 8.280 nan 0.000 0.498 176 H N 0.113 119.056 119.070 -0.211 0.000 2.387 176 H HA -0.044 4.512 4.556 0.000 0.000 0.299 176 H C 2.019 177.268 175.328 -0.131 0.000 1.090 176 H CA 1.324 57.228 56.048 -0.240 0.000 1.332 176 H CB -0.167 29.561 29.762 -0.056 0.000 1.386 176 H HN 0.579 nan 8.280 nan 0.000 0.516 177 E N 1.003 121.243 120.200 0.067 0.000 2.455 177 E HA -0.180 4.170 4.350 0.000 0.000 0.202 177 E C 0.846 177.443 176.600 -0.005 0.000 1.045 177 E CA 0.621 57.048 56.400 0.045 0.000 0.872 177 E CB 0.130 29.867 29.700 0.062 0.000 0.792 177 E HN 0.479 nan 8.360 nan 0.000 0.542 178 R N -0.233 120.230 120.500 -0.061 0.000 2.543 178 R HA 0.167 4.507 4.340 0.000 0.000 0.323 178 R C 0.021 176.253 176.300 -0.114 0.000 1.002 178 R CA 0.030 56.087 56.100 -0.071 0.000 1.106 178 R CB 0.558 30.831 30.300 -0.046 0.000 1.280 178 R HN 0.162 nan 8.270 nan 0.000 0.549 179 C N 0.644 119.849 119.300 -0.158 0.000 2.319 179 C HA 0.481 4.941 4.460 0.000 0.000 0.335 179 C C 1.299 176.242 174.990 -0.078 0.000 1.274 179 C CA -1.259 57.669 59.018 -0.149 0.000 1.806 179 C CB 1.128 28.723 27.740 -0.241 0.000 2.329 179 C HN 0.368 nan 8.230 nan 0.000 0.524 180 S N 1.361 117.027 115.700 -0.056 0.000 3.455 180 S HA 0.259 4.729 4.470 0.000 0.000 0.288 180 S C -0.039 174.543 174.600 -0.028 0.000 1.231 180 S CA 0.009 58.187 58.200 -0.037 0.000 1.031 180 S CB -0.812 62.370 63.200 -0.029 0.000 1.570 180 S HN 0.941 nan 8.310 nan 0.000 0.519 181 D N 0.433 120.818 120.400 -0.025 0.000 2.879 181 D HA 0.382 5.022 4.640 0.000 0.000 0.351 181 D C 0.312 176.605 176.300 -0.011 0.000 1.239 181 D CA -0.533 53.462 54.000 -0.009 0.000 0.771 181 D CB 0.128 40.933 40.800 0.008 0.000 1.176 181 D HN 0.490 nan 8.370 nan 0.000 0.496 182 G N -0.205 108.579 108.800 -0.027 0.000 2.597 182 G HA2 0.484 4.444 3.960 0.000 0.000 0.317 182 G HA3 0.484 4.444 3.960 0.000 0.000 0.317 182 G C 0.089 174.967 174.900 -0.035 0.000 1.230 182 G CA -0.803 44.270 45.100 -0.044 0.000 0.996 182 G HN 0.118 nan 8.290 nan 0.000 0.490 183 D N -3.044 117.328 120.400 -0.046 0.000 2.417 183 D HA 0.289 4.929 4.640 0.000 0.000 0.207 183 D C 1.478 177.757 176.300 -0.035 0.000 1.075 183 D CA 0.774 54.757 54.000 -0.029 0.000 0.851 183 D CB 0.531 41.325 40.800 -0.011 0.000 0.976 183 D HN 1.175 nan 8.370 nan 0.000 0.505 184 G N -0.058 108.707 108.800 -0.059 0.000 2.184 184 G HA2 -0.228 3.732 3.960 0.000 0.000 0.206 184 G HA3 -0.228 3.732 3.960 0.000 0.000 0.206 184 G C 0.651 175.513 174.900 -0.063 0.000 0.995 184 G CA 0.313 45.380 45.100 -0.054 0.000 0.651 184 G HN 0.347 nan 8.290 nan 0.000 0.511 185 L N -0.219 120.950 121.223 -0.089 0.000 2.758 185 L HA 0.624 4.964 4.340 0.000 0.000 0.234 185 L C 1.649 178.312 176.870 -0.344 0.000 1.049 185 L CA 0.713 55.504 54.840 -0.082 0.000 0.908 185 L CB 0.348 42.449 42.059 0.070 0.000 1.362 185 L HN 0.358 nan 8.230 nan 0.000 0.499 186 A N 1.275 123.747 122.820 -0.579 0.000 2.362 186 A HA 0.525 4.845 4.320 0.000 0.000 0.276 186 A C -2.363 174.815 177.584 -0.677 0.000 1.153 186 A CA -1.061 50.253 52.037 -1.204 0.000 0.813 186 A CB -0.333 18.119 19.000 -0.914 0.000 1.081 186 A HN -0.071 nan 8.150 nan 0.000 0.507 187 P HA 0.137 nan 4.420 nan 0.000 0.271 187 P C -1.700 175.485 177.300 -0.191 0.000 1.218 187 P CA -1.116 61.770 63.100 -0.357 0.000 0.780 187 P CB 0.403 31.894 31.700 -0.348 0.000 0.901 188 P HA -0.191 nan 4.420 nan 0.000 0.222 188 P C 0.809 178.144 177.300 0.059 0.000 1.142 188 P CA 1.596 64.684 63.100 -0.019 0.000 0.788 188 P CB 0.232 31.921 31.700 -0.018 0.000 0.767 189 Q N -1.841 118.034 119.800 0.125 0.000 2.408 189 Q HA 0.028 4.368 4.340 0.000 0.000 0.205 189 Q C 0.712 176.924 176.000 0.353 0.000 0.919 189 Q CA 0.026 55.963 55.803 0.224 0.000 0.932 189 Q CB -0.014 28.882 28.738 0.264 0.000 1.058 189 Q HN 0.577 nan 8.270 nan 0.000 0.517 190 H N 0.222 119.374 119.070 0.136 0.000 2.582 190 H HA 0.001 4.557 4.556 0.000 0.000 0.345 190 H C 0.803 176.207 175.328 0.127 0.000 1.104 190 H CA -0.456 55.727 56.048 0.226 0.000 1.390 190 H CB 1.756 31.619 29.762 0.170 0.000 1.461 190 H HN 0.087 nan 8.280 nan 0.000 0.551 191 L N 4.025 125.369 121.223 0.202 0.000 2.102 191 L HA 0.138 4.478 4.340 0.000 0.000 0.202 191 L C 0.482 177.387 176.870 0.058 0.000 1.076 191 L CA 1.356 56.259 54.840 0.104 0.000 0.761 191 L CB 0.207 42.295 42.059 0.049 0.000 0.921 191 L HN 0.468 nan 8.230 nan 0.000 0.444 192 I N 1.377 121.968 120.570 0.036 0.000 2.325 192 I HA 0.257 4.427 4.170 0.000 0.000 0.291 192 I C 0.071 176.293 176.117 0.176 0.000 1.019 192 I CA -0.140 61.103 61.300 -0.093 0.000 1.302 192 I CB 0.711 38.602 38.000 -0.182 0.000 1.401 192 I HN 0.177 nan 8.210 nan 0.000 0.485 193 R N 4.397 124.990 120.500 0.156 0.000 2.892 193 R HA 0.759 5.099 4.340 0.000 0.000 0.265 193 R C -1.290 175.170 176.300 0.268 0.000 1.025 193 R CA -1.026 55.267 56.100 0.321 0.000 0.982 193 R CB 2.580 33.009 30.300 0.214 0.000 1.185 193 R HN 0.283 nan 8.270 nan 0.000 0.484 194 V N 1.581 121.634 119.914 0.232 0.000 2.349 194 V HA 0.190 4.310 4.120 0.000 0.000 0.284 194 V C -0.174 175.948 176.094 0.047 0.000 1.014 194 V CA -0.534 61.802 62.300 0.060 0.000 0.826 194 V CB 1.190 32.981 31.823 -0.053 0.000 1.009 194 V HN 0.672 nan 8.190 nan 0.000 0.431 195 E N 2.836 123.054 120.200 0.031 0.000 2.343 195 E HA 0.554 4.904 4.350 0.000 0.000 0.269 195 E C 1.088 177.654 176.600 -0.056 0.000 1.047 195 E CA 0.883 57.287 56.400 0.007 0.000 0.874 195 E CB 1.437 31.149 29.700 0.021 0.000 1.033 195 E HN 0.820 nan 8.360 nan 0.000 0.409 196 G N 4.504 113.255 108.800 -0.081 0.000 4.794 196 G HA2 -0.314 3.646 3.960 0.000 0.000 0.275 196 G HA3 -0.314 3.646 3.960 0.000 0.000 0.275 196 G C 0.227 175.082 174.900 -0.076 0.000 1.648 196 G CA -0.017 45.010 45.100 -0.123 0.000 1.154 196 G HN 0.698 nan 8.290 nan 0.000 0.680 197 N N 1.956 120.617 118.700 -0.065 0.000 2.219 197 N HA 0.036 4.776 4.740 0.000 0.000 0.263 197 N C 1.042 176.531 175.510 -0.036 0.000 1.269 197 N CA 0.337 53.355 53.050 -0.053 0.000 0.831 197 N CB 0.360 38.811 38.487 -0.060 0.000 1.059 197 N HN 0.309 nan 8.380 nan 0.000 0.475 198 L N 2.470 123.673 121.223 -0.034 0.000 2.653 198 L HA 0.169 4.509 4.340 0.000 0.000 0.231 198 L C 1.041 177.902 176.870 -0.015 0.000 1.153 198 L CA 0.387 55.214 54.840 -0.021 0.000 0.933 198 L CB -1.164 40.880 42.059 -0.025 0.000 1.175 198 L HN 0.666 nan 8.230 nan 0.000 0.473 199 A N 0.461 123.268 122.820 -0.021 0.000 2.674 199 A HA 0.401 4.721 4.320 0.000 0.000 0.286 199 A C -2.236 175.331 177.584 -0.029 0.000 0.980 199 A CA -0.571 51.454 52.037 -0.020 0.000 1.028 199 A CB -0.197 18.787 19.000 -0.027 0.000 1.199 199 A HN 0.040 nan 8.150 nan 0.000 0.499 200 P HA 0.215 nan 4.420 nan 0.000 0.271 200 P C -0.717 176.527 177.300 -0.093 0.000 1.218 200 P CA 0.245 63.288 63.100 -0.096 0.000 0.780 200 P CB 1.165 32.812 31.700 -0.089 0.000 0.901 201 E N 2.185 122.273 120.200 -0.187 0.000 2.216 201 E HA 0.279 4.629 4.350 0.000 0.000 0.260 201 E C -1.336 175.139 176.600 -0.208 0.000 0.880 201 E CA -0.697 55.641 56.400 -0.103 0.000 0.765 201 E CB 0.688 30.358 29.700 -0.051 0.000 1.174 201 E HN 0.327 nan 8.360 nan 0.000 0.417 202 Y N 4.344 124.622 120.300 -0.037 0.000 2.341 202 Y HA 0.373 4.923 4.550 0.000 0.000 0.340 202 Y C -0.014 175.894 175.900 0.013 0.000 0.997 202 Y CA -0.333 57.735 58.100 -0.055 0.000 1.149 202 Y CB 0.847 39.115 38.460 -0.319 0.000 1.171 202 Y HN 0.372 nan 8.280 nan 0.000 0.494 203 L N 2.773 124.141 121.223 0.241 0.000 2.279 203 L HA 0.660 5.000 4.340 0.000 0.000 0.262 203 L C -0.723 176.274 176.870 0.211 0.000 1.019 203 L CA -1.084 53.865 54.840 0.181 0.000 0.823 203 L CB 2.423 44.543 42.059 0.101 0.000 1.358 203 L HN 0.454 nan 8.230 nan 0.000 0.432 204 E N 0.503 120.784 120.200 0.136 0.000 2.283 204 E HA 0.160 4.511 4.350 0.000 0.000 0.258 204 E C -1.652 175.032 176.600 0.139 0.000 0.893 204 E CA -0.667 55.814 56.400 0.135 0.000 0.798 204 E CB 2.179 31.940 29.700 0.102 0.000 1.242 204 E HN 0.462 nan 8.360 nan 0.000 0.414 205 D N 1.782 122.253 120.400 0.119 0.000 2.493 205 D HA -0.048 4.592 4.640 0.000 0.000 0.240 205 D C 1.078 177.402 176.300 0.040 0.000 1.142 205 D CA 0.597 54.631 54.000 0.056 0.000 0.872 205 D CB 0.782 41.587 40.800 0.010 0.000 1.173 205 D HN 0.336 nan 8.370 nan 0.000 0.467 206 R N 2.174 122.686 120.500 0.020 0.000 2.127 206 R HA -0.180 4.160 4.340 0.000 0.000 0.238 206 R C 1.731 177.953 176.300 -0.130 0.000 1.134 206 R CA 1.232 57.340 56.100 0.014 0.000 0.975 206 R CB 0.009 30.318 30.300 0.016 0.000 0.865 206 R HN 0.647 nan 8.270 nan 0.000 0.447 207 Q N -0.330 119.350 119.800 -0.200 0.000 2.349 207 Q HA -0.047 4.293 4.340 0.000 0.000 0.209 207 Q C 1.421 177.102 176.000 -0.531 0.000 0.920 207 Q CA 1.385 56.997 55.803 -0.318 0.000 0.901 207 Q CB 0.606 29.243 28.738 -0.169 0.000 1.021 207 Q HN 0.331 nan 8.270 nan 0.000 0.519 208 T N -3.662 110.644 114.554 -0.413 0.000 2.990 208 T HA 0.122 4.472 4.350 0.000 0.000 0.249 208 T C 0.251 174.816 174.700 -0.225 0.000 1.039 208 T CA 0.166 62.063 62.100 -0.337 0.000 1.036 208 T CB 0.102 68.903 68.868 -0.111 0.000 0.994 208 T HN 0.266 nan 8.240 nan 0.000 0.489 209 F N 0.712 120.694 119.950 0.054 0.000 2.840 209 F HA -0.152 4.375 4.527 0.000 0.000 0.310 209 F C 0.390 176.256 175.800 0.111 0.000 0.688 209 F CA -0.270 57.780 58.000 0.084 0.000 1.286 209 F CB -2.396 36.643 39.000 0.066 0.000 1.612 209 F HN 0.291 nan 8.300 nan 0.000 0.335 210 R N 0.610 121.231 120.500 0.201 0.000 2.390 210 R HA 0.358 4.698 4.340 0.000 0.000 0.291 210 R C 0.173 176.605 176.300 0.221 0.000 1.070 210 R CA -0.613 55.565 56.100 0.130 0.000 1.014 210 R CB 0.550 30.876 30.300 0.043 0.000 1.007 210 R HN 0.044 nan 8.270 nan 0.000 0.466 211 H N 0.367 119.371 119.070 -0.110 0.000 2.551 211 H HA 0.340 4.896 4.556 0.000 0.000 0.358 211 H C 0.194 175.476 175.328 -0.077 0.000 1.151 211 H CA -0.729 55.172 56.048 -0.245 0.000 1.374 211 H CB 1.325 30.680 29.762 -0.678 0.000 1.473 211 H HN 0.716 nan 8.280 nan 0.000 0.574 212 S N -0.315 115.494 115.700 0.182 0.000 2.565 212 S HA 0.444 4.914 4.470 0.000 0.000 0.274 212 S C -1.484 173.195 174.600 0.131 0.000 1.144 212 S CA -1.062 57.219 58.200 0.136 0.000 0.849 212 S CB 0.701 63.944 63.200 0.071 0.000 1.103 212 S HN 0.315 nan 8.310 nan 0.000 0.455 213 V N 1.580 121.506 119.914 0.019 0.000 2.334 213 V HA 0.732 4.852 4.120 0.000 0.000 0.281 213 V C -0.105 175.932 176.094 -0.094 0.000 1.016 213 V CA -0.752 61.431 62.300 -0.195 0.000 0.832 213 V CB 1.005 32.712 31.823 -0.193 0.000 0.999 213 V HN 0.910 nan 8.190 nan 0.000 0.439 214 V N 6.599 126.435 119.914 -0.129 0.000 2.459 214 V HA 0.779 4.899 4.120 0.000 0.000 0.295 214 V C -0.600 175.449 176.094 -0.074 0.000 1.029 214 V CA -0.101 62.164 62.300 -0.058 0.000 0.874 214 V CB 1.913 33.714 31.823 -0.038 0.000 0.985 214 V HN 0.643 nan 8.190 nan 0.000 0.438 215 V N 8.027 127.921 119.914 -0.032 0.000 2.735 215 V HA 0.541 4.661 4.120 0.000 0.000 0.310 215 V C -2.428 173.662 176.094 -0.006 0.000 1.061 215 V CA -2.063 60.217 62.300 -0.033 0.000 0.913 215 V CB 2.604 34.404 31.823 -0.037 0.000 1.005 215 V HN 0.836 nan 8.190 nan 0.000 0.428 216 P HA 0.101 nan 4.420 nan 0.000 0.271 216 P C -1.234 176.090 177.300 0.040 0.000 1.216 216 P CA -0.014 63.088 63.100 0.004 0.000 0.776 216 P CB 0.199 31.886 31.700 -0.022 0.000 0.881 217 Y N 3.235 123.487 120.300 -0.080 0.000 2.359 217 Y HA 0.188 4.738 4.550 0.000 0.000 0.330 217 Y C 0.143 176.001 175.900 -0.069 0.000 1.143 217 Y CA 0.141 58.193 58.100 -0.081 0.000 1.318 217 Y CB 0.428 38.820 38.460 -0.113 0.000 1.234 217 Y HN 0.323 nan 8.280 nan 0.000 0.522 218 E N 7.811 127.587 120.200 -0.706 0.000 2.199 218 E HA 0.321 4.671 4.350 0.000 0.000 0.265 218 E C -2.671 173.405 176.600 -0.874 0.000 0.882 218 E CA -2.265 53.747 56.400 -0.647 0.000 0.759 218 E CB 1.594 31.115 29.700 -0.297 0.000 1.148 218 E HN 0.513 nan 8.360 nan 0.000 0.412 219 P HA 0.124 nan 4.420 nan 0.000 0.269 219 P C -2.225 174.917 177.300 -0.263 0.000 1.209 219 P CA -0.733 62.116 63.100 -0.418 0.000 0.776 219 P CB -0.000 31.551 31.700 -0.248 0.000 0.876 220 P HA 0.098 nan 4.420 nan 0.000 0.285 220 P C 0.147 177.329 177.300 -0.197 0.000 1.282 220 P CA 0.065 63.035 63.100 -0.216 0.000 0.778 220 P CB 0.553 32.101 31.700 -0.254 0.000 1.222 221 E N -1.154 118.911 120.200 -0.224 0.000 2.875 221 E HA 0.610 4.960 4.350 0.000 0.000 0.208 221 E C -0.681 175.822 176.600 -0.162 0.000 0.712 221 E CA -1.066 55.228 56.400 -0.176 0.000 1.321 221 E CB 0.389 29.987 29.700 -0.169 0.000 1.796 221 E HN 0.388 nan 8.360 nan 0.000 0.410 222 A N -0.399 122.340 122.820 -0.135 0.000 2.306 222 A HA 0.528 4.848 4.320 0.000 0.000 0.314 222 A C 0.748 178.260 177.584 -0.119 0.000 1.164 222 A CA 0.392 52.365 52.037 -0.107 0.000 0.822 222 A CB 0.322 19.276 19.000 -0.076 0.000 1.130 222 A HN 0.693 nan 8.150 nan 0.000 0.496 223 G N 1.202 109.944 108.800 -0.098 0.000 2.328 223 G HA2 -0.240 3.720 3.960 0.000 0.000 0.256 223 G HA3 -0.240 3.720 3.960 0.000 0.000 0.256 223 G C 0.481 175.298 174.900 -0.138 0.000 1.014 223 G CA 0.703 45.752 45.100 -0.084 0.000 0.620 223 G HN 1.381 nan 8.290 nan 0.000 0.530 224 S N 1.815 117.363 115.700 -0.253 0.000 2.532 224 S HA 0.454 4.924 4.470 0.000 0.000 0.318 224 S C 0.771 175.079 174.600 -0.486 0.000 1.083 224 S CA 0.007 57.902 58.200 -0.509 0.000 1.131 224 S CB 1.371 64.148 63.200 -0.705 0.000 0.973 224 S HN 0.500 nan 8.310 nan 0.000 0.468 225 E N 2.480 122.446 120.200 -0.391 0.000 2.403 225 E HA -0.012 4.338 4.350 0.000 0.000 0.187 225 E C -0.404 175.881 176.600 -0.526 0.000 1.073 225 E CA -0.132 56.086 56.400 -0.303 0.000 0.888 225 E CB -0.501 29.140 29.700 -0.098 0.000 1.035 225 E HN 0.745 nan 8.360 nan 0.000 0.471 226 Y N -1.831 118.014 120.300 -0.759 0.000 2.470 226 Y HA 0.599 5.149 4.550 0.000 0.000 0.341 226 Y C -0.546 175.046 175.900 -0.513 0.000 1.021 226 Y CA -1.439 56.060 58.100 -1.002 0.000 1.025 226 Y CB 1.353 38.592 38.460 -2.034 0.000 1.266 226 Y HN -0.167 nan 8.280 nan 0.000 0.448 227 T N 2.473 116.906 114.554 -0.202 0.000 2.837 227 T HA 0.571 4.921 4.350 0.000 0.000 0.285 227 T C -0.470 174.217 174.700 -0.021 0.000 0.984 227 T CA -0.145 61.886 62.100 -0.114 0.000 1.049 227 T CB 0.658 69.514 68.868 -0.019 0.000 0.947 227 T HN 0.852 nan 8.240 nan 0.000 0.472 228 T N 5.367 119.887 114.554 -0.057 0.000 2.902 228 T HA 0.644 4.994 4.350 0.000 0.000 0.283 228 T C -0.376 174.248 174.700 -0.127 0.000 1.009 228 T CA -0.527 61.510 62.100 -0.105 0.000 1.051 228 T CB 0.522 69.290 68.868 -0.166 0.000 0.999 228 T HN 0.592 nan 8.240 nan 0.000 0.474 229 I N 2.584 123.012 120.570 -0.236 0.000 2.534 229 I HA 0.264 4.434 4.170 0.000 0.000 0.288 229 I C -0.993 174.864 176.117 -0.434 0.000 1.077 229 I CA -0.905 60.237 61.300 -0.263 0.000 1.051 229 I CB 1.831 39.635 38.000 -0.328 0.000 1.234 229 I HN 0.662 nan 8.210 nan 0.000 0.425 230 H N 5.608 124.492 119.070 -0.310 0.000 2.604 230 H HA 0.467 5.023 4.556 0.000 0.000 0.306 230 H C -1.196 173.980 175.328 -0.254 0.000 1.075 230 H CA -0.094 55.840 56.048 -0.190 0.000 1.357 230 H CB 0.520 30.234 29.762 -0.080 0.000 1.426 230 H HN 0.286 nan 8.280 nan 0.000 0.470 231 Y N 1.218 121.594 120.300 0.128 0.000 2.567 231 Y HA 0.511 5.061 4.550 0.000 0.000 0.333 231 Y C 0.269 176.211 175.900 0.071 0.000 1.106 231 Y CA -0.862 57.278 58.100 0.066 0.000 1.157 231 Y CB 1.608 40.093 38.460 0.042 0.000 1.277 231 Y HN 0.421 nan 8.280 nan 0.000 0.490 232 K N 0.849 121.335 120.400 0.143 0.000 2.477 232 K HA 0.520 4.840 4.320 0.000 0.000 0.255 232 K C -2.080 174.435 176.600 -0.141 0.000 0.952 232 K CA -1.017 55.336 56.287 0.110 0.000 0.826 232 K CB 2.442 35.021 32.500 0.132 0.000 1.331 232 K HN 0.465 nan 8.250 nan 0.000 0.437 233 Y N 1.411 121.797 120.300 0.143 0.000 2.350 233 Y HA 0.276 4.826 4.550 0.000 0.000 0.338 233 Y C 0.676 176.621 175.900 0.076 0.000 0.961 233 Y CA -0.868 57.287 58.100 0.093 0.000 1.100 233 Y CB 1.653 40.149 38.460 0.059 0.000 1.179 233 Y HN 0.409 nan 8.280 nan 0.000 0.454 234 M N 1.110 120.805 119.600 0.158 0.000 2.333 234 M HA 0.194 4.674 4.480 0.000 0.000 0.257 234 M C -0.208 176.113 176.300 0.036 0.000 1.078 234 M CA 0.168 55.542 55.300 0.123 0.000 1.005 234 M CB 0.011 32.678 32.600 0.112 0.000 1.444 234 M HN 0.540 nan 8.290 nan 0.000 0.496 235 C N 1.911 121.182 119.300 -0.049 0.000 2.455 235 C HA 0.559 5.019 4.460 0.000 0.000 0.320 235 C C -0.002 174.864 174.990 -0.205 0.000 1.226 235 C CA -0.888 57.936 59.018 -0.324 0.000 1.569 235 C CB 0.957 28.574 27.740 -0.206 0.000 2.200 235 C HN 0.362 nan 8.230 nan 0.000 0.491 236 N N 2.476 121.007 118.700 -0.281 0.000 2.503 236 N HA 0.141 4.881 4.740 0.000 0.000 0.267 236 N C 0.981 176.442 175.510 -0.081 0.000 1.214 236 N CA 0.087 53.077 53.050 -0.101 0.000 0.959 236 N CB 1.526 39.997 38.487 -0.026 0.000 1.142 236 N HN 0.753 nan 8.380 nan 0.000 0.455 237 S N 0.270 115.930 115.700 -0.065 0.000 2.402 237 S HA -0.125 4.345 4.470 0.000 0.000 0.229 237 S C 1.989 176.570 174.600 -0.031 0.000 1.021 237 S CA 1.116 59.281 58.200 -0.059 0.000 0.974 237 S CB -0.083 63.062 63.200 -0.091 0.000 0.800 237 S HN 0.751 nan 8.310 nan 0.000 0.484 238 S N 0.563 116.251 115.700 -0.020 0.000 2.402 238 S HA -0.032 4.438 4.470 0.000 0.000 0.229 238 S C 1.091 175.698 174.600 0.011 0.000 1.021 238 S CA 0.065 58.263 58.200 -0.003 0.000 0.974 238 S CB -1.042 62.164 63.200 0.010 0.000 0.800 238 S HN 0.437 nan 8.310 nan 0.000 0.484 239 C N 2.744 122.055 119.300 0.019 0.000 2.494 239 C HA 0.132 4.592 4.460 0.000 0.000 0.399 239 C C 0.897 175.911 174.990 0.039 0.000 1.388 239 C CA -0.004 59.042 59.018 0.048 0.000 1.657 239 C CB -1.127 26.641 27.740 0.048 0.000 2.585 239 C HN 0.613 nan 8.230 nan 0.000 0.601 240 M N 2.223 121.853 119.600 0.049 0.000 2.444 240 M HA 0.454 4.934 4.480 0.000 0.000 0.319 240 M C 1.367 177.699 176.300 0.054 0.000 1.183 240 M CA 0.946 56.268 55.300 0.037 0.000 1.032 240 M CB 0.998 33.614 32.600 0.027 0.000 1.569 240 M HN 0.977 nan 8.290 nan 0.000 0.468 241 G N 0.562 109.388 108.800 0.043 0.000 2.234 241 G HA2 -0.209 3.751 3.960 0.000 0.000 0.260 241 G HA3 -0.209 3.751 3.960 0.000 0.000 0.260 241 G C 0.268 175.206 174.900 0.062 0.000 0.987 241 G CA 0.183 45.315 45.100 0.052 0.000 0.625 241 G HN 1.025 nan 8.290 nan 0.000 0.532 242 G N -1.010 107.828 108.800 0.063 0.000 3.341 242 G HA2 0.580 4.540 3.960 0.000 0.000 0.177 242 G HA3 0.580 4.540 3.960 0.000 0.000 0.177 242 G C 1.265 176.233 174.900 0.112 0.000 1.236 242 G CA 0.325 45.469 45.100 0.073 0.000 0.888 242 G HN 0.234 nan 8.290 nan 0.000 0.644 243 M N -0.111 119.561 119.600 0.122 0.000 2.213 243 M HA 0.044 4.524 4.480 0.000 0.000 0.263 243 M C 0.882 177.232 176.300 0.083 0.000 1.062 243 M CA 1.032 56.467 55.300 0.226 0.000 1.105 243 M CB -0.357 32.320 32.600 0.128 0.000 1.385 243 M HN 0.520 nan 8.290 nan 0.000 0.417 244 N N 1.764 120.482 118.700 0.028 0.000 2.556 244 N HA -0.222 4.518 4.740 0.000 0.000 0.288 244 N C -0.259 175.228 175.510 -0.038 0.000 1.226 244 N CA 0.639 53.683 53.050 -0.009 0.000 0.719 244 N CB -0.113 38.364 38.487 -0.017 0.000 0.923 244 N HN 0.366 nan 8.380 nan 0.000 0.544 245 R N -1.401 119.080 120.500 -0.032 0.000 4.021 245 R HA -0.277 4.063 4.340 0.000 0.000 0.392 245 R C -0.282 175.977 176.300 -0.068 0.000 1.156 245 R CA 1.874 57.946 56.100 -0.046 0.000 1.328 245 R CB -1.728 28.548 30.300 -0.041 0.000 1.863 245 R HN 0.756 nan 8.270 nan 0.000 0.569 246 R N 2.389 122.842 120.500 -0.078 0.000 2.248 246 R HA 0.197 4.537 4.340 0.000 0.000 0.328 246 R C -1.906 174.393 176.300 -0.002 0.000 1.067 246 R CA -1.458 54.575 56.100 -0.112 0.000 0.924 246 R CB 0.624 30.757 30.300 -0.278 0.000 1.013 246 R HN -0.002 nan 8.270 nan 0.000 0.454 247 P HA -0.019 nan 4.420 nan 0.000 0.267 247 P C -0.134 177.156 177.300 -0.017 0.000 1.205 247 P CA 0.250 63.317 63.100 -0.055 0.000 0.765 247 P CB 0.556 32.212 31.700 -0.074 0.000 0.828 248 I N 0.661 121.168 120.570 -0.106 0.000 3.062 248 I HA 0.640 4.810 4.170 0.000 0.000 0.316 248 I C -0.659 175.343 176.117 -0.192 0.000 1.041 248 I CA -1.425 59.764 61.300 -0.185 0.000 1.069 248 I CB 1.316 39.140 38.000 -0.293 0.000 1.300 248 I HN 0.079 nan 8.210 nan 0.000 0.518 249 L N 1.972 123.068 121.223 -0.212 0.000 2.457 249 L HA 0.420 4.760 4.340 0.000 0.000 0.266 249 L C -0.518 176.183 176.870 -0.282 0.000 0.979 249 L CA 0.106 54.815 54.840 -0.219 0.000 0.857 249 L CB 1.362 43.347 42.059 -0.124 0.000 1.213 249 L HN 0.725 nan 8.230 nan 0.000 0.418 250 T N 5.975 120.239 114.554 -0.482 0.000 2.817 250 T HA 0.329 4.679 4.350 0.000 0.000 0.295 250 T C 0.290 174.754 174.700 -0.393 0.000 0.958 250 T CA 0.166 61.938 62.100 -0.547 0.000 1.157 250 T CB 0.091 68.304 68.868 -1.091 0.000 0.898 250 T HN 0.270 nan 8.240 nan 0.000 0.536 251 I N 5.395 125.864 120.570 -0.167 0.000 2.442 251 I HA 0.249 4.419 4.170 0.000 0.000 0.279 251 I C 0.077 176.229 176.117 0.059 0.000 1.081 251 I CA -0.852 60.436 61.300 -0.021 0.000 1.197 251 I CB 0.143 38.138 38.000 -0.009 0.000 1.394 251 I HN 0.483 nan 8.210 nan 0.000 0.488 252 I N 5.576 126.254 120.570 0.180 0.000 2.452 252 I HA 0.146 4.316 4.170 0.000 0.000 0.287 252 I C 1.184 177.477 176.117 0.292 0.000 1.079 252 I CA 0.343 61.791 61.300 0.248 0.000 1.387 252 I CB 0.730 38.969 38.000 0.397 0.000 1.404 252 I HN 0.514 nan 8.210 nan 0.000 0.522 253 T N 4.458 119.120 114.554 0.180 0.000 2.804 253 T HA 0.764 5.114 4.350 0.000 0.000 0.272 253 T C -0.582 174.054 174.700 -0.108 0.000 0.986 253 T CA -0.811 61.359 62.100 0.117 0.000 0.999 253 T CB 2.015 70.921 68.868 0.062 0.000 1.307 253 T HN 0.326 nan 8.240 nan 0.000 0.586 254 L N 1.286 122.355 121.223 -0.257 0.000 2.666 254 L HA 0.447 4.787 4.340 0.000 0.000 0.258 254 L C -0.744 175.951 176.870 -0.290 0.000 0.991 254 L CA -0.521 54.025 54.840 -0.489 0.000 0.916 254 L CB 1.031 42.391 42.059 -1.165 0.000 1.199 254 L HN 0.964 nan 8.230 nan 0.000 0.439 255 E N 1.519 121.608 120.200 -0.186 0.000 2.222 255 E HA 0.526 4.876 4.350 0.000 0.000 0.272 255 E C -0.915 175.607 176.600 -0.130 0.000 0.982 255 E CA -0.856 55.474 56.400 -0.116 0.000 0.842 255 E CB 1.623 31.289 29.700 -0.057 0.000 1.144 255 E HN 0.573 nan 8.360 nan 0.000 0.397 256 D N 1.193 121.533 120.400 -0.100 0.000 2.325 256 D HA -0.121 4.519 4.640 0.000 0.000 0.262 256 D C 1.109 177.375 176.300 -0.057 0.000 1.263 256 D CA -0.007 53.938 54.000 -0.093 0.000 1.020 256 D CB -0.012 40.752 40.800 -0.060 0.000 1.117 256 D HN 0.472 nan 8.370 nan 0.000 0.545 257 S N -1.927 113.749 115.700 -0.041 0.000 2.584 257 S HA -0.108 4.362 4.470 0.000 0.000 0.240 257 S C 0.914 175.504 174.600 -0.017 0.000 0.975 257 S CA 0.668 58.853 58.200 -0.025 0.000 0.949 257 S CB -0.882 62.308 63.200 -0.017 0.000 0.761 257 S HN 0.579 nan 8.310 nan 0.000 0.536 258 S N -1.482 114.208 115.700 -0.016 0.000 2.902 258 S HA 0.632 5.102 4.470 0.000 0.000 0.250 258 S C 1.139 175.734 174.600 -0.008 0.000 1.046 258 S CA -0.061 58.134 58.200 -0.008 0.000 1.069 258 S CB 0.022 63.221 63.200 -0.002 0.000 0.967 258 S HN 1.222 nan 8.310 nan 0.000 0.530 259 G N 2.126 110.917 108.800 -0.015 0.000 2.284 259 G HA2 -0.312 3.648 3.960 0.000 0.000 0.261 259 G HA3 -0.312 3.648 3.960 0.000 0.000 0.261 259 G C -0.062 174.834 174.900 -0.006 0.000 0.997 259 G CA 0.087 45.180 45.100 -0.011 0.000 0.621 259 G HN 0.600 nan 8.290 nan 0.000 0.534 260 N N 1.652 120.351 118.700 -0.002 0.000 2.440 260 N HA 0.199 4.939 4.740 0.000 0.000 0.265 260 N C 0.758 176.278 175.510 0.017 0.000 1.239 260 N CA -0.118 52.940 53.050 0.014 0.000 0.909 260 N CB 0.899 39.400 38.487 0.023 0.000 1.066 260 N HN 0.343 nan 8.380 nan 0.000 0.474 261 L N 2.760 124.009 121.223 0.043 0.000 2.506 261 L HA -0.039 4.301 4.340 0.000 0.000 0.281 261 L C 0.857 177.794 176.870 0.111 0.000 1.228 261 L CA 0.728 55.611 54.840 0.070 0.000 0.850 261 L CB 0.343 42.476 42.059 0.124 0.000 1.110 261 L HN 0.617 nan 8.230 nan 0.000 0.496 262 L N 3.070 124.334 121.223 0.067 0.000 3.360 262 L HA 0.362 4.702 4.340 0.000 0.000 0.303 262 L C 0.301 177.177 176.870 0.010 0.000 1.218 262 L CA 0.096 54.985 54.840 0.082 0.000 1.059 262 L CB 0.885 42.862 42.059 -0.137 0.000 1.468 262 L HN 0.785 nan 8.230 nan 0.000 0.614 263 G N 1.090 109.887 108.800 -0.005 0.000 1.932 263 G HA2 0.207 4.167 3.960 0.000 0.000 0.260 263 G HA3 0.207 4.167 3.960 0.000 0.000 0.260 263 G C -1.806 173.229 174.900 0.224 0.000 1.708 263 G CA -0.688 44.396 45.100 -0.028 0.000 0.912 263 G HN -0.029 nan 8.290 nan 0.000 0.710 264 R N 1.198 121.865 120.500 0.278 0.000 2.828 264 R HA 0.809 5.149 4.340 0.000 0.000 0.264 264 R C -1.588 174.889 176.300 0.295 0.000 1.022 264 R CA -0.736 55.547 56.100 0.305 0.000 1.021 264 R CB 1.984 32.435 30.300 0.252 0.000 1.163 264 R HN 0.478 nan 8.270 nan 0.000 0.494 265 D N 0.101 120.664 120.400 0.271 0.000 2.734 265 D HA 0.157 4.797 4.640 0.000 0.000 0.224 265 D C -1.606 174.844 176.300 0.250 0.000 1.222 265 D CA -0.112 54.011 54.000 0.205 0.000 0.761 265 D CB 2.089 42.947 40.800 0.096 0.000 1.569 265 D HN 0.669 nan 8.370 nan 0.000 0.477 266 S N 0.279 116.124 115.700 0.243 0.000 2.811 266 S HA 0.946 5.416 4.470 0.000 0.000 0.311 266 S C -1.023 173.831 174.600 0.424 0.000 1.152 266 S CA -0.754 57.604 58.200 0.264 0.000 0.864 266 S CB 2.053 65.307 63.200 0.089 0.000 1.226 266 S HN 0.567 nan 8.310 nan 0.000 0.541 267 F N -1.484 118.501 119.950 0.057 0.000 3.348 267 F HA 0.500 5.027 4.527 0.000 0.000 0.367 267 F C -0.837 174.966 175.800 0.006 0.000 1.214 267 F CA -0.964 57.054 58.000 0.031 0.000 1.323 267 F CB -0.093 38.919 39.000 0.021 0.000 1.721 267 F HN 0.865 nan 8.300 nan 0.000 0.733 268 E N 2.467 122.647 120.200 -0.034 0.000 2.534 268 E HA 0.327 4.677 4.350 0.000 0.000 0.264 268 E C -1.205 175.310 176.600 -0.141 0.000 0.981 268 E CA -0.016 56.308 56.400 -0.127 0.000 0.948 268 E CB 1.311 30.965 29.700 -0.077 0.000 0.934 268 E HN 0.756 nan 8.360 nan 0.000 0.459 269 V N 4.031 123.786 119.914 -0.264 0.000 3.130 269 V HA 0.692 4.812 4.120 0.000 0.000 0.310 269 V C -1.404 174.436 176.094 -0.422 0.000 1.158 269 V CA -0.824 61.276 62.300 -0.333 0.000 1.029 269 V CB 2.128 33.691 31.823 -0.434 0.000 1.057 269 V HN 0.857 nan 8.190 nan 0.000 0.436 270 R N 2.914 123.095 120.500 -0.532 0.000 2.510 270 R HA 0.707 5.047 4.340 0.000 0.000 0.287 270 R C -2.148 173.940 176.300 -0.353 0.000 1.084 270 R CA -0.432 55.389 56.100 -0.465 0.000 0.934 270 R CB 2.160 32.087 30.300 -0.621 0.000 1.201 270 R HN 0.676 nan 8.270 nan 0.000 0.431 271 V N 4.559 124.336 119.914 -0.228 0.000 2.427 271 V HA 0.605 4.725 4.120 0.000 0.000 0.286 271 V C 0.051 176.115 176.094 -0.049 0.000 1.034 271 V CA -0.391 61.837 62.300 -0.121 0.000 0.893 271 V CB 0.883 32.654 31.823 -0.087 0.000 0.982 271 V HN 1.027 nan 8.190 nan 0.000 0.452 272 C N 2.159 121.463 119.300 0.007 0.000 3.231 272 C HA 0.754 5.214 4.460 0.000 0.000 0.343 272 C C 0.737 175.768 174.990 0.068 0.000 1.349 272 C CA -0.464 58.577 59.018 0.038 0.000 1.209 272 C CB 1.253 29.014 27.740 0.035 0.000 1.475 272 C HN 1.037 nan 8.230 nan 0.000 0.460 273 A N -0.980 121.881 122.820 0.068 0.000 2.291 273 A HA 0.452 4.772 4.320 0.000 0.000 0.220 273 A C 0.576 178.202 177.584 0.071 0.000 1.262 273 A CA 0.473 52.553 52.037 0.072 0.000 0.867 273 A CB -0.893 18.147 19.000 0.066 0.000 0.888 273 A HN 1.196 nan 8.150 nan 0.000 0.487 274 C N 0.066 119.414 119.300 0.081 0.000 3.421 274 C HA 0.267 4.727 4.460 0.000 0.000 0.194 274 C C -1.440 173.620 174.990 0.117 0.000 1.418 274 C CA -0.573 58.494 59.018 0.081 0.000 1.226 274 C CB 0.808 28.587 27.740 0.065 0.000 1.875 274 C HN 0.472 nan 8.230 nan 0.000 0.561 275 P HA -0.063 nan 4.420 nan 0.000 0.221 275 P C 1.449 178.810 177.300 0.103 0.000 1.150 275 P CA 1.791 65.023 63.100 0.221 0.000 0.800 275 P CB 0.392 32.216 31.700 0.207 0.000 0.787 276 G N 0.563 109.392 108.800 0.049 0.000 2.404 276 G HA2 -0.189 3.771 3.960 0.000 0.000 0.213 276 G HA3 -0.189 3.771 3.960 0.000 0.000 0.213 276 G C 1.921 176.804 174.900 -0.029 0.000 1.189 276 G CA 0.379 45.472 45.100 -0.012 0.000 0.796 276 G HN 0.203 nan 8.290 nan 0.000 0.532 277 R N 0.410 120.915 120.500 0.009 0.000 2.096 277 R HA -0.083 4.257 4.340 0.000 0.000 0.235 277 R C 1.901 178.208 176.300 0.013 0.000 1.127 277 R CA 1.747 57.851 56.100 0.008 0.000 0.968 277 R CB -0.290 30.024 30.300 0.025 0.000 0.861 277 R HN 0.248 nan 8.270 nan 0.000 0.440 278 D N -0.120 120.315 120.400 0.059 0.000 2.149 278 D HA -0.152 4.488 4.640 0.000 0.000 0.201 278 D C 1.893 178.215 176.300 0.036 0.000 0.972 278 D CA 0.687 54.763 54.000 0.126 0.000 0.835 278 D CB -0.134 40.830 40.800 0.274 0.000 0.966 278 D HN 0.275 nan 8.370 nan 0.000 0.476 279 R N 1.369 121.719 120.500 -0.249 0.000 2.103 279 R HA -0.181 4.159 4.340 0.000 0.000 0.242 279 R C 2.427 178.519 176.300 -0.346 0.000 1.142 279 R CA 1.519 57.184 56.100 -0.725 0.000 0.960 279 R CB 0.055 29.920 30.300 -0.726 0.000 0.858 279 R HN 0.226 nan 8.270 nan 0.000 0.439 280 R N -0.398 119.993 120.500 -0.183 0.000 2.052 280 R HA -0.026 4.314 4.340 0.000 0.000 0.224 280 R C 2.168 178.430 176.300 -0.063 0.000 1.149 280 R CA 1.639 57.671 56.100 -0.113 0.000 0.962 280 R CB -1.339 28.914 30.300 -0.079 0.000 0.856 280 R HN 0.213 nan 8.270 nan 0.000 0.433 281 T N -1.378 113.158 114.554 -0.031 0.000 2.896 281 T HA -0.190 4.160 4.350 0.000 0.000 0.270 281 T C 1.562 176.267 174.700 0.009 0.000 1.104 281 T CA 1.825 63.922 62.100 -0.004 0.000 1.115 281 T CB -0.151 68.725 68.868 0.014 0.000 0.843 281 T HN 0.573 nan 8.240 nan 0.000 0.523 282 E N 0.292 120.501 120.200 0.015 0.000 2.473 282 E HA 0.132 4.482 4.350 0.000 0.000 0.204 282 E C 0.498 177.103 176.600 0.007 0.000 0.994 282 E CA -0.176 56.253 56.400 0.049 0.000 0.945 282 E CB 0.328 30.128 29.700 0.167 0.000 0.990 282 E HN 0.387 nan 8.360 nan 0.000 0.493 283 E N 2.064 122.236 120.200 -0.047 0.000 1.999 283 E HA 0.017 4.367 4.350 0.000 0.000 0.296 283 E C -0.917 175.653 176.600 -0.049 0.000 1.187 283 E CA 0.074 56.430 56.400 -0.073 0.000 1.229 283 E CB -0.210 29.421 29.700 -0.116 0.000 1.131 283 E HN 0.280 nan 8.360 nan 0.000 0.478 284 E N 0.000 120.181 120.200 -0.031 0.000 2.725 284 E HA 0.000 4.350 4.350 0.000 0.000 0.291 284 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 284 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 284 E HN 0.000 nan 8.360 nan 0.000 0.440