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 2bip_1_A DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLX XXXXXSVTCT YSPALNKLFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQRMTEVVRR CPHHERCXXS DGLAPPQHLI DATA SEQUENCE RVEGNLRAEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCYSSCXXG DATA SEQUENCE MNRSPILTII TLEDSSGNLL GRDSFEVRVC ACPGRDRRTE EENLR 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 96 S HA 0.000 nan 4.470 nan 0.000 0.327 96 S C 0.000 174.610 174.600 0.017 0.000 1.055 96 S CA 0.000 58.211 58.200 0.018 0.000 1.107 96 S CB 0.000 63.208 63.200 0.013 0.000 0.593 97 V N 1.807 121.728 119.914 0.012 0.000 2.525 97 V HA 0.563 4.683 4.120 0.000 0.000 0.299 97 V C -2.562 173.533 176.094 0.003 0.000 1.034 97 V CA -1.407 60.900 62.300 0.011 0.000 0.863 97 V CB 1.076 32.909 31.823 0.015 0.000 0.999 97 V HN 0.887 nan 8.190 nan 0.000 0.423 98 P HA 0.097 nan 4.420 nan 0.000 0.265 98 P C 0.019 177.318 177.300 -0.002 0.000 1.187 98 P CA 0.371 63.467 63.100 -0.007 0.000 0.766 98 P CB 0.452 32.143 31.700 -0.016 0.000 0.820 99 S N 1.485 117.184 115.700 -0.001 0.000 2.564 99 S HA 0.047 4.517 4.470 0.000 0.000 0.278 99 S C 0.779 175.389 174.600 0.017 0.000 1.333 99 S CA -0.265 57.937 58.200 0.004 0.000 1.048 99 S CB 0.208 63.405 63.200 -0.004 0.000 0.900 99 S HN 0.576 nan 8.310 nan 0.000 0.505 100 Q N 1.898 121.713 119.800 0.024 0.000 2.171 100 Q HA 0.318 4.658 4.340 0.000 0.000 0.218 100 Q C -0.148 175.889 176.000 0.062 0.000 0.822 100 Q CA -0.609 55.217 55.803 0.038 0.000 0.987 100 Q CB -0.017 28.736 28.738 0.026 0.000 1.144 100 Q HN 0.452 nan 8.270 nan 0.000 0.494 101 K N 2.397 122.831 120.400 0.057 0.000 2.472 101 K HA 0.060 4.380 4.320 0.000 0.000 0.280 101 K C -0.671 176.004 176.600 0.125 0.000 1.028 101 K CA 0.420 56.750 56.287 0.072 0.000 1.045 101 K CB 0.560 33.085 32.500 0.042 0.000 0.902 101 K HN 0.046 nan 8.250 nan 0.000 0.478 102 T N 4.962 119.599 114.554 0.139 0.000 2.916 102 T HA 0.055 4.405 4.350 0.000 0.000 0.303 102 T C -0.983 173.872 174.700 0.257 0.000 1.025 102 T CA 0.396 62.607 62.100 0.185 0.000 1.142 102 T CB -0.016 68.939 68.868 0.146 0.000 0.947 102 T HN 0.482 nan 8.240 nan 0.000 0.544 103 Y N 2.176 122.553 120.300 0.128 0.000 2.317 103 Y HA 0.262 4.812 4.550 0.000 0.000 0.329 103 Y C 0.759 176.763 175.900 0.173 0.000 1.101 103 Y CA -0.898 57.274 58.100 0.120 0.000 1.228 103 Y CB 0.695 39.213 38.460 0.096 0.000 1.123 103 Y HN 0.673 nan 8.280 nan 0.000 0.457 104 Q N 4.012 123.781 119.800 -0.052 0.000 2.230 104 Q HA 0.181 4.521 4.340 0.000 0.000 0.202 104 Q C 1.244 177.053 176.000 -0.318 0.000 0.963 104 Q CA 0.949 56.703 55.803 -0.081 0.000 0.866 104 Q CB 0.113 28.836 28.738 -0.025 0.000 0.931 104 Q HN 1.042 nan 8.270 nan 0.000 0.452 105 G N 0.299 108.603 108.800 -0.826 0.000 2.697 105 G HA2 -0.327 3.633 3.960 0.000 0.000 0.240 105 G HA3 -0.327 3.633 3.960 0.000 0.000 0.240 105 G C 0.480 175.179 174.900 -0.335 0.000 1.346 105 G CA -0.060 44.523 45.100 -0.862 0.000 0.887 105 G HN 0.256 nan 8.290 nan 0.000 0.569 106 S N -0.845 114.677 115.700 -0.296 0.000 2.402 106 S HA -0.056 4.414 4.470 0.000 0.000 0.229 106 S C 1.740 176.062 174.600 -0.463 0.000 1.021 106 S CA 2.305 60.278 58.200 -0.379 0.000 0.974 106 S CB -0.229 62.658 63.200 -0.520 0.000 0.800 106 S HN 0.507 nan 8.310 nan 0.000 0.484 107 Y N 0.967 121.217 120.300 -0.083 0.000 2.466 107 Y HA 0.340 4.890 4.550 0.000 0.000 0.272 107 Y C 1.619 177.521 175.900 0.002 0.000 1.169 107 Y CA -0.260 57.813 58.100 -0.045 0.000 1.285 107 Y CB -0.451 37.963 38.460 -0.078 0.000 1.078 107 Y HN 0.267 nan 8.280 nan 0.000 0.523 108 G N 1.231 110.071 108.800 0.066 0.000 2.333 108 G HA2 -0.349 3.611 3.960 0.000 0.000 0.296 108 G HA3 -0.349 3.611 3.960 0.000 0.000 0.296 108 G C -0.227 174.758 174.900 0.143 0.000 1.059 108 G CA -0.128 45.013 45.100 0.068 0.000 1.050 108 G HN 0.368 nan 8.290 nan 0.000 0.508 109 F N 2.454 122.410 119.950 0.009 0.000 2.427 109 F HA 0.733 5.260 4.527 0.000 0.000 0.352 109 F C 0.649 176.485 175.800 0.060 0.000 1.100 109 F CA -0.798 57.227 58.000 0.042 0.000 1.191 109 F CB 0.660 39.665 39.000 0.009 0.000 1.128 109 F HN 0.571 nan 8.300 nan 0.000 0.533 110 R N 6.185 126.281 120.500 -0.673 0.000 2.692 110 R HA 0.481 4.821 4.340 0.000 0.000 0.269 110 R C -2.348 173.643 176.300 -0.515 0.000 1.030 110 R CA -0.917 54.844 56.100 -0.565 0.000 0.882 110 R CB 0.718 30.893 30.300 -0.208 0.000 1.250 110 R HN 0.772 nan 8.270 nan 0.000 0.465 111 L N 0.438 121.446 121.223 -0.359 0.000 2.360 111 L HA 0.803 5.143 4.340 0.000 0.000 0.271 111 L C 0.747 177.417 176.870 -0.333 0.000 1.057 111 L CA -0.698 53.946 54.840 -0.327 0.000 0.803 111 L CB 1.826 43.682 42.059 -0.337 0.000 1.207 111 L HN 0.935 nan 8.230 nan 0.000 0.445 112 G N 0.750 109.301 108.800 -0.414 0.000 2.574 112 G HA2 0.770 4.730 3.960 0.000 0.000 0.299 112 G HA3 0.770 4.730 3.960 0.000 0.000 0.299 112 G C -1.610 172.830 174.900 -0.767 0.000 1.298 112 G CA -0.323 44.584 45.100 -0.321 0.000 0.952 112 G HN 0.275 nan 8.290 nan 0.000 0.477 113 F N -0.920 118.903 119.950 -0.212 0.000 2.629 113 F HA 0.644 5.171 4.527 0.000 0.000 0.316 113 F C 0.191 175.967 175.800 -0.040 0.000 1.081 113 F CA -0.881 56.981 58.000 -0.230 0.000 0.954 113 F CB 1.907 40.550 39.000 -0.596 0.000 1.337 113 F HN 0.202 nan 8.300 nan 0.000 0.474 122 V N 2.040 121.974 119.914 0.033 0.000 2.409 122 V HA 0.659 4.779 4.120 0.000 0.000 0.291 122 V C 1.030 177.160 176.094 0.061 0.000 1.020 122 V CA 0.430 62.755 62.300 0.042 0.000 0.848 122 V CB 1.156 32.999 31.823 0.033 0.000 0.990 122 V HN 1.378 nan 8.190 nan 0.000 0.430 123 T N 1.995 116.589 114.554 0.066 0.000 3.044 123 T HA 0.172 4.522 4.350 0.000 0.000 0.255 123 T C 0.573 175.335 174.700 0.104 0.000 1.073 123 T CA 0.582 62.730 62.100 0.079 0.000 1.125 123 T CB 0.070 68.975 68.868 0.062 0.000 0.908 123 T HN 0.758 nan 8.240 nan 0.000 0.480 124 C N 1.342 120.706 119.300 0.108 0.000 2.811 124 C HA 0.733 5.193 4.460 0.000 0.000 0.352 124 C C -1.040 174.038 174.990 0.146 0.000 1.098 124 C CA -0.212 58.891 59.018 0.141 0.000 1.295 124 C CB 0.899 28.726 27.740 0.145 0.000 1.758 124 C HN 0.526 nan 8.230 nan 0.000 0.488 125 T N 4.079 118.743 114.554 0.184 0.000 2.993 125 T HA 0.573 4.923 4.350 0.000 0.000 0.312 125 T C -1.926 172.927 174.700 0.254 0.000 1.115 125 T CA -0.195 62.012 62.100 0.179 0.000 1.027 125 T CB 1.220 70.145 68.868 0.094 0.000 1.116 125 T HN 0.757 nan 8.240 nan 0.000 0.464 126 Y N 3.286 123.620 120.300 0.057 0.000 2.377 126 Y HA 0.668 5.218 4.550 0.000 0.000 0.339 126 Y C -0.131 175.764 175.900 -0.008 0.000 1.011 126 Y CA -0.684 57.388 58.100 -0.046 0.000 1.093 126 Y CB 1.835 40.158 38.460 -0.228 0.000 1.201 126 Y HN 0.551 nan 8.280 nan 0.000 0.455 127 S N 8.080 123.321 115.700 -0.765 0.000 2.461 127 S HA 0.377 4.847 4.470 0.000 0.000 0.322 127 S C -2.149 171.897 174.600 -0.923 0.000 1.063 127 S CA -1.724 56.129 58.200 -0.578 0.000 1.120 127 S CB 0.939 64.032 63.200 -0.177 0.000 0.968 127 S HN 0.651 nan 8.310 nan 0.000 0.467 128 P HA -0.043 nan 4.420 nan 0.000 0.216 128 P C 1.406 178.617 177.300 -0.147 0.000 1.150 128 P CA 1.231 64.197 63.100 -0.223 0.000 0.837 128 P CB 0.105 31.828 31.700 0.039 0.000 0.786 129 A N -0.804 121.938 122.820 -0.131 0.000 1.933 129 A HA -0.142 4.178 4.320 0.000 0.000 0.218 129 A C 2.038 179.579 177.584 -0.072 0.000 1.175 129 A CA 1.522 53.515 52.037 -0.073 0.000 0.628 129 A CB -1.518 17.447 19.000 -0.058 0.000 0.814 129 A HN 0.164 nan 8.150 nan 0.000 0.444 130 L N -1.274 119.880 121.223 -0.115 0.000 2.554 130 L HA 0.130 4.470 4.340 0.000 0.000 0.225 130 L C 0.892 177.705 176.870 -0.095 0.000 1.104 130 L CA 0.370 55.165 54.840 -0.074 0.000 0.866 130 L CB -0.351 41.696 42.059 -0.019 0.000 1.047 130 L HN 0.663 nan 8.230 nan 0.000 0.468 131 N N 1.701 120.293 118.700 -0.180 0.000 2.714 131 N HA -0.239 4.501 4.740 0.000 0.000 0.253 131 N C -0.117 175.361 175.510 -0.053 0.000 1.024 131 N CA 0.381 53.396 53.050 -0.059 0.000 0.726 131 N CB -0.344 38.208 38.487 0.110 0.000 0.908 131 N HN 0.345 nan 8.380 nan 0.000 0.542 132 K N 1.276 121.494 120.400 -0.304 0.000 2.482 132 K HA 0.442 4.763 4.320 0.000 0.000 0.251 132 K C -1.298 175.127 176.600 -0.291 0.000 0.936 132 K CA -0.822 55.323 56.287 -0.237 0.000 0.791 132 K CB 1.176 33.504 32.500 -0.286 0.000 1.213 132 K HN 0.155 nan 8.250 nan 0.000 0.428 133 L N 4.792 125.909 121.223 -0.177 0.000 2.295 133 L HA 0.549 4.889 4.340 0.000 0.000 0.285 133 L C -1.702 174.993 176.870 -0.292 0.000 1.035 133 L CA -0.001 54.796 54.840 -0.072 0.000 0.806 133 L CB 0.600 42.675 42.059 0.026 0.000 1.214 133 L HN 0.521 nan 8.230 nan 0.000 0.426 134 F N 4.795 124.741 119.950 -0.007 0.000 2.426 134 F HA 0.614 5.141 4.527 0.000 0.000 0.348 134 F C 0.241 176.052 175.800 0.019 0.000 1.124 134 F CA -0.485 57.510 58.000 -0.008 0.000 1.008 134 F CB 1.345 40.338 39.000 -0.012 0.000 1.139 134 F HN 0.710 nan 8.300 nan 0.000 0.452 135 C N 1.051 120.434 119.300 0.138 0.000 3.173 135 C HA 0.668 5.128 4.460 0.000 0.000 0.310 135 C C -0.766 174.308 174.990 0.140 0.000 1.306 135 C CA -1.085 58.013 59.018 0.134 0.000 1.426 135 C CB 1.320 29.128 27.740 0.113 0.000 1.800 135 C HN 0.832 nan 8.230 nan 0.000 0.470 136 Q N 0.604 120.490 119.800 0.143 0.000 2.312 136 Q HA 0.455 4.795 4.340 0.000 0.000 0.236 136 Q C -0.366 175.687 176.000 0.087 0.000 0.965 136 Q CA -0.661 55.234 55.803 0.154 0.000 0.894 136 Q CB 1.119 29.940 28.738 0.138 0.000 1.225 136 Q HN 0.716 nan 8.270 nan 0.000 0.478 137 L N 1.700 122.925 121.223 0.004 0.000 2.559 137 L HA 0.020 4.360 4.340 0.000 0.000 0.274 137 L C 0.482 177.312 176.870 -0.067 0.000 1.205 137 L CA 1.670 56.386 54.840 -0.206 0.000 0.907 137 L CB -0.208 41.519 42.059 -0.554 0.000 1.153 137 L HN 0.878 nan 8.230 nan 0.000 0.490 138 A N 2.598 125.396 122.820 -0.036 0.000 3.132 138 A HA -0.221 4.099 4.320 0.000 0.000 0.266 138 A C 0.831 178.440 177.584 0.042 0.000 1.216 138 A CA 1.462 53.503 52.037 0.007 0.000 0.985 138 A CB -2.046 16.942 19.000 -0.020 0.000 1.102 138 A HN 0.633 nan 8.150 nan 0.000 0.833 139 K N 0.757 121.197 120.400 0.067 0.000 2.098 139 K HA 0.448 4.768 4.320 0.000 0.000 0.257 139 K C 0.352 176.998 176.600 0.078 0.000 0.999 139 K CA -0.029 56.296 56.287 0.063 0.000 0.924 139 K CB 0.170 32.712 32.500 0.070 0.000 1.028 139 K HN 0.331 nan 8.250 nan 0.000 0.466 140 T N 1.421 115.985 114.554 0.017 0.000 2.867 140 T HA 0.047 4.397 4.350 0.000 0.000 0.297 140 T C -0.017 174.700 174.700 0.029 0.000 0.989 140 T CA 0.076 62.150 62.100 -0.043 0.000 1.159 140 T CB -0.287 68.441 68.868 -0.233 0.000 0.928 140 T HN 0.412 nan 8.240 nan 0.000 0.538 141 C N 7.575 126.954 119.300 0.130 0.000 2.321 141 C HA 0.403 4.863 4.460 0.000 0.000 0.323 141 C C -2.385 172.763 174.990 0.262 0.000 1.191 141 C CA -1.774 57.389 59.018 0.241 0.000 1.455 141 C CB 0.428 28.425 27.740 0.429 0.000 2.083 141 C HN 0.617 nan 8.230 nan 0.000 0.442 142 P HA 0.319 nan 4.420 nan 0.000 0.282 142 P C -0.661 176.733 177.300 0.156 0.000 1.274 142 P CA 0.097 63.351 63.100 0.257 0.000 0.770 142 P CB 0.791 32.612 31.700 0.202 0.000 0.867 143 V N 5.099 125.076 119.914 0.105 0.000 2.487 143 V HA 0.289 4.409 4.120 0.000 0.000 0.298 143 V C 0.078 176.091 176.094 -0.134 0.000 1.028 143 V CA -0.560 61.698 62.300 -0.069 0.000 0.860 143 V CB 1.649 33.580 31.823 0.180 0.000 0.991 143 V HN 0.440 nan 8.190 nan 0.000 0.427 144 Q N 4.508 124.150 119.800 -0.264 0.000 2.230 144 Q HA 0.679 5.019 4.340 0.000 0.000 0.253 144 Q C -1.187 174.716 176.000 -0.161 0.000 0.919 144 Q CA -0.552 55.129 55.803 -0.205 0.000 0.908 144 Q CB 2.351 31.015 28.738 -0.123 0.000 1.245 144 Q HN 0.589 nan 8.270 nan 0.000 0.437 145 L N 2.197 123.326 121.223 -0.156 0.000 2.280 145 L HA 0.465 4.805 4.340 0.000 0.000 0.287 145 L C -1.108 175.693 176.870 -0.115 0.000 1.023 145 L CA -0.597 54.240 54.840 -0.005 0.000 0.819 145 L CB 0.555 42.756 42.059 0.236 0.000 1.212 145 L HN 0.531 nan 8.230 nan 0.000 0.420 146 W N 3.902 125.126 121.300 -0.126 0.000 2.529 146 W HA 0.641 5.301 4.660 0.000 0.000 0.321 146 W C -0.368 176.144 176.519 -0.012 0.000 1.047 146 W CA -0.620 56.685 57.345 -0.067 0.000 1.216 146 W CB 1.994 31.382 29.460 -0.120 0.000 1.357 146 W HN 0.198 nan 8.180 nan 0.000 0.489 147 V N -0.630 119.436 119.914 0.254 0.000 3.007 147 V HA 0.509 4.629 4.120 0.000 0.000 0.311 147 V C -0.112 176.096 176.094 0.190 0.000 1.120 147 V CA -0.839 61.593 62.300 0.221 0.000 0.980 147 V CB 2.455 34.389 31.823 0.185 0.000 1.033 147 V HN 0.520 nan 8.190 nan 0.000 0.429 148 D N 1.462 121.957 120.400 0.158 0.000 2.271 148 D HA 0.124 4.764 4.640 0.000 0.000 0.206 148 D C 0.878 177.246 176.300 0.114 0.000 0.967 148 D CA 1.573 55.644 54.000 0.119 0.000 0.867 148 D CB 0.589 41.435 40.800 0.076 0.000 0.960 148 D HN 0.880 nan 8.370 nan 0.000 0.509 149 S N -1.016 114.775 115.700 0.151 0.000 2.546 149 S HA 0.435 4.905 4.470 0.000 0.000 0.274 149 S C -0.434 174.294 174.600 0.213 0.000 1.121 149 S CA -0.876 57.424 58.200 0.167 0.000 0.887 149 S CB 2.069 65.358 63.200 0.149 0.000 1.094 149 S HN -0.171 nan 8.310 nan 0.000 0.474 150 T N 4.707 119.343 114.554 0.136 0.000 2.799 150 T HA 0.374 4.724 4.350 0.000 0.000 0.296 150 T C -2.102 172.519 174.700 -0.132 0.000 0.947 150 T CA -0.550 61.570 62.100 0.034 0.000 1.141 150 T CB 0.051 68.959 68.868 0.067 0.000 0.891 150 T HN 0.557 nan 8.240 nan 0.000 0.533 151 P HA 0.274 nan 4.420 nan 0.000 0.272 151 P C -2.676 174.364 177.300 -0.433 0.000 1.230 151 P CA -1.630 60.830 63.100 -1.066 0.000 0.788 151 P CB -0.302 30.578 31.700 -1.367 0.000 0.949 152 P HA 0.213 nan 4.420 nan 0.000 0.270 152 P C -2.389 174.865 177.300 -0.077 0.000 1.223 152 P CA -1.040 61.995 63.100 -0.110 0.000 0.785 152 P CB -1.320 30.344 31.700 -0.061 0.000 0.923 153 P HA 0.201 nan 4.420 nan 0.000 0.271 153 P C 0.846 178.134 177.300 -0.020 0.000 1.216 153 P CA 0.786 63.882 63.100 -0.007 0.000 0.776 153 P CB 0.272 31.969 31.700 -0.006 0.000 0.881 154 G N 0.918 109.710 108.800 -0.013 0.000 2.213 154 G HA2 -0.198 3.762 3.960 0.000 0.000 0.226 154 G HA3 -0.198 3.762 3.960 0.000 0.000 0.226 154 G C 0.360 175.240 174.900 -0.033 0.000 0.992 154 G CA -0.113 44.974 45.100 -0.022 0.000 0.632 154 G HN 0.598 nan 8.290 nan 0.000 0.511 155 T N 1.806 116.332 114.554 -0.048 0.000 2.930 155 T HA 0.538 4.888 4.350 0.000 0.000 0.306 155 T C 0.624 175.313 174.700 -0.019 0.000 1.045 155 T CA 0.406 62.451 62.100 -0.091 0.000 1.134 155 T CB 0.907 69.638 68.868 -0.229 0.000 0.961 155 T HN 0.510 nan 8.240 nan 0.000 0.545 156 R N 0.874 121.347 120.500 -0.045 0.000 2.854 156 R HA 0.726 5.066 4.340 0.000 0.000 0.271 156 R C -1.418 174.868 176.300 -0.024 0.000 0.994 156 R CA -0.905 55.186 56.100 -0.016 0.000 0.945 156 R CB 1.936 32.218 30.300 -0.029 0.000 1.194 156 R HN 0.351 nan 8.270 nan 0.000 0.476 157 V N 1.875 121.797 119.914 0.013 0.000 2.443 157 V HA 0.449 4.569 4.120 0.000 0.000 0.293 157 V C -0.409 175.716 176.094 0.052 0.000 1.021 157 V CA -0.760 61.562 62.300 0.037 0.000 0.848 157 V CB 1.480 33.373 31.823 0.118 0.000 0.998 157 V HN 0.597 nan 8.190 nan 0.000 0.424 158 R N 3.354 123.877 120.500 0.038 0.000 2.460 158 R HA 0.836 5.176 4.340 0.000 0.000 0.303 158 R C -0.580 175.752 176.300 0.054 0.000 0.968 158 R CA -0.348 55.773 56.100 0.036 0.000 0.889 158 R CB 1.757 32.060 30.300 0.004 0.000 1.123 158 R HN 0.809 nan 8.270 nan 0.000 0.455 159 A N 5.280 128.117 122.820 0.028 0.000 2.331 159 A HA 0.611 4.931 4.320 0.000 0.000 0.320 159 A C -0.990 176.546 177.584 -0.081 0.000 1.138 159 A CA -0.755 51.240 52.037 -0.071 0.000 0.790 159 A CB 1.422 20.251 19.000 -0.284 0.000 1.206 159 A HN 0.811 nan 8.150 nan 0.000 0.470 160 M N 2.555 122.095 119.600 -0.101 0.000 2.421 160 M HA 0.676 5.156 4.480 0.000 0.000 0.287 160 M C -1.132 175.092 176.300 -0.126 0.000 1.183 160 M CA -0.484 54.762 55.300 -0.090 0.000 0.916 160 M CB 2.036 34.599 32.600 -0.062 0.000 1.701 160 M HN 0.915 nan 8.290 nan 0.000 0.470 161 A N 4.901 127.644 122.820 -0.127 0.000 2.312 161 A HA 0.890 5.210 4.320 0.000 0.000 0.326 161 A C -0.870 176.596 177.584 -0.197 0.000 1.172 161 A CA -0.738 51.205 52.037 -0.158 0.000 0.821 161 A CB 0.648 19.571 19.000 -0.128 0.000 1.166 161 A HN 0.933 nan 8.150 nan 0.000 0.493 162 I N -2.200 118.242 120.570 -0.214 0.000 3.074 162 I HA 0.654 4.824 4.170 0.000 0.000 0.310 162 I C -1.437 174.530 176.117 -0.251 0.000 1.153 162 I CA -1.171 60.002 61.300 -0.213 0.000 0.993 162 I CB 1.592 39.536 38.000 -0.092 0.000 1.237 162 I HN 0.521 nan 8.210 nan 0.000 0.443 163 Y N 2.003 122.284 120.300 -0.030 0.000 2.319 163 Y HA 0.268 4.818 4.550 0.000 0.000 0.328 163 Y C 1.384 177.268 175.900 -0.026 0.000 1.133 163 Y CA -0.082 58.002 58.100 -0.026 0.000 1.265 163 Y CB 1.251 39.700 38.460 -0.019 0.000 1.218 163 Y HN 0.626 nan 8.280 nan 0.000 0.508 164 K N 1.617 122.099 120.400 0.136 0.000 2.044 164 K HA -0.063 4.258 4.320 0.000 0.000 0.204 164 K C -0.160 176.481 176.600 0.067 0.000 1.049 164 K CA 0.667 56.994 56.287 0.066 0.000 0.945 164 K CB 0.080 32.602 32.500 0.035 0.000 0.724 164 K HN 0.746 nan 8.250 nan 0.000 0.440 165 Q N 1.530 121.375 119.800 0.075 0.000 2.247 165 Q HA -0.048 4.292 4.340 0.000 0.000 0.288 165 Q C 1.098 177.115 176.000 0.028 0.000 1.079 165 Q CA 0.141 55.964 55.803 0.034 0.000 0.932 165 Q CB 1.097 29.839 28.738 0.007 0.000 1.133 165 Q HN 0.393 nan 8.270 nan 0.000 0.377 166 S N 2.631 118.342 115.700 0.017 0.000 2.392 166 S HA -0.326 4.144 4.470 0.000 0.000 0.232 166 S C 1.439 176.040 174.600 0.001 0.000 1.041 166 S CA 1.806 60.014 58.200 0.013 0.000 1.026 166 S CB -0.307 62.897 63.200 0.008 0.000 0.845 166 S HN 0.798 nan 8.310 nan 0.000 0.465 167 Q N 0.462 120.253 119.800 -0.015 0.000 2.541 167 Q HA 0.124 4.464 4.340 0.000 0.000 0.215 167 Q C 1.710 177.677 176.000 -0.055 0.000 0.977 167 Q CA 0.764 56.548 55.803 -0.031 0.000 0.934 167 Q CB -0.255 28.461 28.738 -0.038 0.000 0.988 167 Q HN 0.617 nan 8.270 nan 0.000 0.521 168 R N -0.385 120.082 120.500 -0.056 0.000 2.549 168 R HA 0.298 4.638 4.340 0.000 0.000 0.399 168 R C 1.324 177.647 176.300 0.038 0.000 0.964 168 R CA -0.078 55.957 56.100 -0.108 0.000 1.173 168 R CB 0.406 30.502 30.300 -0.341 0.000 1.535 168 R HN 0.185 nan 8.270 nan 0.000 0.551 169 M N -0.155 119.485 119.600 0.066 0.000 2.159 169 M HA -0.116 4.364 4.480 0.000 0.000 0.263 169 M C 1.802 178.158 176.300 0.093 0.000 1.063 169 M CA 2.284 57.645 55.300 0.102 0.000 1.110 169 M CB -0.197 32.436 32.600 0.055 0.000 1.374 169 M HN 0.096 nan 8.290 nan 0.000 0.411 170 T N -2.432 112.158 114.554 0.060 0.000 3.118 170 T HA 0.086 4.436 4.350 0.000 0.000 0.260 170 T C 0.538 175.274 174.700 0.062 0.000 1.139 170 T CA 0.148 62.277 62.100 0.048 0.000 1.085 170 T CB -0.226 68.657 68.868 0.024 0.000 0.934 170 T HN 0.346 nan 8.240 nan 0.000 0.518 171 E N 1.032 121.297 120.200 0.107 0.000 2.343 171 E HA 0.386 4.736 4.350 0.000 0.000 0.269 171 E C -0.715 175.987 176.600 0.170 0.000 1.047 171 E CA -0.555 55.925 56.400 0.133 0.000 0.874 171 E CB 1.752 31.533 29.700 0.136 0.000 1.033 171 E HN 0.069 nan 8.360 nan 0.000 0.409 172 V N 3.218 123.184 119.914 0.086 0.000 2.498 172 V HA 0.042 4.162 4.120 0.000 0.000 0.279 172 V C 0.169 176.259 176.094 -0.006 0.000 1.048 172 V CA -0.451 61.837 62.300 -0.019 0.000 0.967 172 V CB 1.373 33.135 31.823 -0.101 0.000 0.988 172 V HN 0.393 nan 8.190 nan 0.000 0.473 173 V N 7.736 127.546 119.914 -0.172 0.000 2.508 173 V HA 0.443 4.563 4.120 0.000 0.000 0.281 173 V C 0.449 176.485 176.094 -0.096 0.000 1.041 173 V CA -0.051 62.096 62.300 -0.255 0.000 1.016 173 V CB 0.420 31.965 31.823 -0.463 0.000 0.984 173 V HN 1.057 nan 8.190 nan 0.000 0.478 174 R N 3.689 124.207 120.500 0.031 0.000 2.752 174 R HA 0.682 5.022 4.340 0.000 0.000 0.271 174 R C -0.866 175.517 176.300 0.138 0.000 1.026 174 R CA -1.264 54.912 56.100 0.126 0.000 0.901 174 R CB 1.678 32.081 30.300 0.173 0.000 1.243 174 R HN 0.409 nan 8.270 nan 0.000 0.463 175 R N 0.264 120.855 120.500 0.152 0.000 2.694 175 R HA 0.171 4.511 4.340 0.000 0.000 0.268 175 R C 0.406 176.804 176.300 0.163 0.000 1.061 175 R CA -0.029 56.160 56.100 0.148 0.000 1.133 175 R CB 0.298 30.678 30.300 0.133 0.000 1.020 175 R HN 0.784 nan 8.270 nan 0.000 0.475 176 C N 1.210 120.630 119.300 0.200 0.000 2.649 176 C HA 0.266 4.726 4.460 0.000 0.000 0.377 176 C C -1.219 173.862 174.990 0.151 0.000 1.321 176 C CA -1.517 57.611 59.018 0.184 0.000 2.368 176 C CB 0.509 28.386 27.740 0.228 0.000 2.597 176 C HN 0.624 nan 8.230 nan 0.000 0.678 177 P HA -0.183 nan 4.420 nan 0.000 0.215 177 P C 1.707 179.053 177.300 0.076 0.000 1.153 177 P CA 1.858 65.011 63.100 0.088 0.000 0.853 177 P CB -0.414 31.332 31.700 0.077 0.000 0.788 178 H N -0.816 118.247 119.070 -0.010 0.000 2.353 178 H HA -0.151 4.405 4.556 0.000 0.000 0.300 178 H C 1.390 176.638 175.328 -0.134 0.000 1.090 178 H CA 1.682 57.672 56.048 -0.096 0.000 1.327 178 H CB -0.356 29.303 29.762 -0.173 0.000 1.383 178 H HN 0.254 nan 8.280 nan 0.000 0.508 179 H N 0.085 119.114 119.070 -0.068 0.000 2.555 179 H HA 0.020 4.576 4.556 0.000 0.000 0.269 179 H C 1.901 177.175 175.328 -0.090 0.000 0.988 179 H CA 0.436 56.409 56.048 -0.126 0.000 1.178 179 H CB 0.342 30.101 29.762 -0.005 0.000 1.373 179 H HN 0.536 nan 8.280 nan 0.000 0.588 180 E N 0.375 120.593 120.200 0.031 0.000 2.338 180 E HA -0.091 4.259 4.350 0.000 0.000 0.197 180 E C 1.379 177.961 176.600 -0.029 0.000 1.007 180 E CA 0.609 57.020 56.400 0.018 0.000 0.849 180 E CB 0.239 29.956 29.700 0.028 0.000 0.774 180 E HN 0.490 nan 8.360 nan 0.000 0.506 181 R N -1.122 119.327 120.500 -0.085 0.000 2.446 181 R HA 0.201 4.541 4.340 0.000 0.000 0.254 181 R C 0.164 176.380 176.300 -0.140 0.000 0.918 181 R CA -0.206 55.834 56.100 -0.100 0.000 1.069 181 R CB 0.367 30.610 30.300 -0.094 0.000 1.194 181 R HN 0.007 nan 8.270 nan 0.000 0.534 186 D N 2.132 122.488 120.400 -0.074 0.000 2.360 186 D HA 0.284 4.924 4.640 0.000 0.000 0.210 186 D C 1.471 177.729 176.300 -0.070 0.000 1.047 186 D CA 0.843 54.807 54.000 -0.059 0.000 0.854 186 D CB -0.233 40.538 40.800 -0.047 0.000 0.936 186 D HN 1.504 nan 8.370 nan 0.000 0.514 187 G N 0.250 108.991 108.800 -0.098 0.000 2.159 187 G HA2 -0.299 3.661 3.960 0.000 0.000 0.256 187 G HA3 -0.299 3.661 3.960 0.000 0.000 0.256 187 G C 0.719 175.547 174.900 -0.120 0.000 0.977 187 G CA 0.717 45.760 45.100 -0.095 0.000 0.652 187 G HN 0.424 nan 8.290 nan 0.000 0.531 188 L N -0.392 120.729 121.223 -0.171 0.000 2.541 188 L HA 0.596 4.936 4.340 0.000 0.000 0.187 188 L C 1.943 178.481 176.870 -0.553 0.000 1.098 188 L CA 0.537 55.256 54.840 -0.201 0.000 0.846 188 L CB -0.384 41.642 42.059 -0.056 0.000 1.151 188 L HN 0.339 nan 8.230 nan 0.000 0.492 189 A N 1.345 123.679 122.820 -0.810 0.000 2.454 189 A HA 0.381 4.701 4.320 0.000 0.000 0.260 189 A C -2.306 174.849 177.584 -0.715 0.000 1.106 189 A CA -0.908 50.350 52.037 -1.299 0.000 0.780 189 A CB -0.617 17.868 19.000 -0.857 0.000 1.044 189 A HN -0.026 nan 8.150 nan 0.000 0.498 190 P HA 0.102 nan 4.420 nan 0.000 0.268 190 P C -1.693 175.452 177.300 -0.257 0.000 1.205 190 P CA -1.105 61.739 63.100 -0.427 0.000 0.771 190 P CB 0.398 31.813 31.700 -0.475 0.000 0.858 191 P HA -0.204 nan 4.420 nan 0.000 0.218 191 P C 0.754 178.052 177.300 -0.003 0.000 1.146 191 P CA 1.622 64.682 63.100 -0.067 0.000 0.813 191 P CB 0.157 31.830 31.700 -0.045 0.000 0.778 192 Q N -1.490 118.322 119.800 0.019 0.000 2.378 192 Q HA -0.008 4.332 4.340 0.000 0.000 0.205 192 Q C 0.978 177.036 176.000 0.097 0.000 0.954 192 Q CA 0.468 56.320 55.803 0.083 0.000 0.901 192 Q CB -0.834 27.971 28.738 0.112 0.000 0.981 192 Q HN 0.567 nan 8.270 nan 0.000 0.483 193 H N 0.422 119.388 119.070 -0.173 0.000 2.899 193 H HA -0.013 4.543 4.556 0.000 0.000 0.303 193 H C 0.818 176.155 175.328 0.014 0.000 1.042 193 H CA -0.410 55.591 56.048 -0.079 0.000 1.479 193 H CB 1.188 30.892 29.762 -0.098 0.000 1.493 193 H HN 0.116 nan 8.280 nan 0.000 0.534 194 L N 5.271 126.574 121.223 0.133 0.000 2.056 194 L HA 0.032 4.372 4.340 0.000 0.000 0.207 194 L C 0.549 177.428 176.870 0.015 0.000 1.078 194 L CA 1.594 56.480 54.840 0.076 0.000 0.749 194 L CB 0.151 42.253 42.059 0.071 0.000 0.901 194 L HN 0.483 nan 8.230 nan 0.000 0.433 195 I N 0.995 121.564 120.570 -0.002 0.000 2.315 195 I HA 0.277 4.447 4.170 0.000 0.000 0.291 195 I C 0.129 176.322 176.117 0.127 0.000 1.006 195 I CA -0.346 60.881 61.300 -0.122 0.000 1.265 195 I CB 1.104 38.964 38.000 -0.233 0.000 1.387 195 I HN 0.159 nan 8.210 nan 0.000 0.475 196 R N 5.381 125.947 120.500 0.111 0.000 2.778 196 R HA 0.740 5.080 4.340 0.000 0.000 0.277 196 R C -1.701 174.754 176.300 0.258 0.000 0.977 196 R CA -0.565 55.695 56.100 0.267 0.000 0.950 196 R CB 2.133 32.507 30.300 0.122 0.000 1.165 196 R HN 0.417 nan 8.270 nan 0.000 0.474 197 V N 2.932 123.003 119.914 0.262 0.000 2.483 197 V HA 0.278 4.398 4.120 0.000 0.000 0.295 197 V C -0.223 175.916 176.094 0.075 0.000 1.035 197 V CA -0.521 61.834 62.300 0.092 0.000 0.896 197 V CB 1.469 33.274 31.823 -0.029 0.000 0.986 197 V HN 0.836 nan 8.190 nan 0.000 0.447 198 E N 3.284 123.505 120.200 0.034 0.000 2.191 198 E HA 0.549 4.899 4.350 0.000 0.000 0.274 198 E C 0.723 177.343 176.600 0.032 0.000 0.948 198 E CA 0.106 56.536 56.400 0.051 0.000 0.802 198 E CB 1.540 31.281 29.700 0.069 0.000 1.137 198 E HN 0.984 nan 8.360 nan 0.000 0.397 199 G N 3.565 112.380 108.800 0.025 0.000 2.176 199 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 199 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 199 G C -0.331 174.539 174.900 -0.050 0.000 1.024 199 G CA 0.411 45.511 45.100 0.000 0.000 0.755 199 G HN 0.581 nan 8.290 nan 0.000 0.507 200 N N -0.292 118.379 118.700 -0.048 0.000 2.410 200 N HA 0.392 5.132 4.740 0.000 0.000 0.287 200 N C 1.220 176.705 175.510 -0.041 0.000 1.044 200 N CA -0.733 52.274 53.050 -0.071 0.000 0.881 200 N CB 1.282 39.706 38.487 -0.106 0.000 1.405 200 N HN 0.017 nan 8.380 nan 0.000 0.490 201 L N 1.991 123.188 121.223 -0.042 0.000 2.610 201 L HA 0.144 4.484 4.340 0.000 0.000 0.232 201 L C 1.130 177.984 176.870 -0.027 0.000 1.149 201 L CA 0.511 55.335 54.840 -0.026 0.000 0.872 201 L CB 0.028 42.070 42.059 -0.029 0.000 0.992 201 L HN 0.232 nan 8.230 nan 0.000 0.447 202 R N 0.411 120.885 120.500 -0.044 0.000 2.700 202 R HA 0.363 4.703 4.340 0.000 0.000 0.399 202 R C 0.062 176.322 176.300 -0.066 0.000 1.115 202 R CA -0.210 55.861 56.100 -0.047 0.000 1.058 202 R CB 0.402 30.670 30.300 -0.054 0.000 1.389 202 R HN 0.014 nan 8.270 nan 0.000 0.582 203 A N 1.205 123.984 122.820 -0.068 0.000 2.450 203 A HA 0.238 4.558 4.320 0.000 0.000 0.255 203 A C -0.124 177.345 177.584 -0.191 0.000 1.096 203 A CA 0.067 52.007 52.037 -0.162 0.000 0.778 203 A CB 0.396 19.304 19.000 -0.153 0.000 1.031 203 A HN 0.225 nan 8.150 nan 0.000 0.494 204 E N 0.955 120.987 120.200 -0.281 0.000 2.171 204 E HA 0.418 4.768 4.350 0.000 0.000 0.271 204 E C -1.765 174.622 176.600 -0.355 0.000 0.916 204 E CA -0.215 56.072 56.400 -0.188 0.000 0.774 204 E CB 1.542 31.185 29.700 -0.095 0.000 1.128 204 E HN 0.653 nan 8.360 nan 0.000 0.403 205 Y N 2.554 122.835 120.300 -0.031 0.000 2.331 205 Y HA 0.370 4.920 4.550 0.000 0.000 0.338 205 Y C -0.165 175.758 175.900 0.039 0.000 0.976 205 Y CA -0.580 57.497 58.100 -0.038 0.000 1.137 205 Y CB 0.834 39.119 38.460 -0.292 0.000 1.172 205 Y HN 0.255 nan 8.280 nan 0.000 0.478 206 L N 3.602 124.987 121.223 0.269 0.000 2.354 206 L HA 0.616 4.956 4.340 0.000 0.000 0.269 206 L C -1.232 175.798 176.870 0.266 0.000 1.005 206 L CA -0.949 54.011 54.840 0.199 0.000 0.819 206 L CB 2.190 44.305 42.059 0.092 0.000 1.311 206 L HN 0.522 nan 8.230 nan 0.000 0.423 207 D N 0.200 120.708 120.400 0.180 0.000 2.593 207 D HA 0.187 4.827 4.640 0.000 0.000 0.251 207 D C -0.963 175.351 176.300 0.023 0.000 1.140 207 D CA -0.513 53.592 54.000 0.175 0.000 0.855 207 D CB 1.882 42.813 40.800 0.219 0.000 1.267 207 D HN 0.332 nan 8.370 nan 0.000 0.532 208 D N 1.662 122.049 120.400 -0.022 0.000 2.425 208 D HA -0.009 4.631 4.640 0.000 0.000 0.247 208 D C 1.085 177.240 176.300 -0.241 0.000 1.147 208 D CA -0.125 53.820 54.000 -0.092 0.000 0.879 208 D CB 1.013 41.773 40.800 -0.066 0.000 1.179 208 D HN 0.232 nan 8.370 nan 0.000 0.456 209 R N 3.310 123.681 120.500 -0.216 0.000 2.091 209 R HA -0.166 4.174 4.340 0.000 0.000 0.238 209 R C 1.066 177.122 176.300 -0.406 0.000 1.136 209 R CA 1.598 57.521 56.100 -0.296 0.000 0.959 209 R CB -0.130 30.078 30.300 -0.154 0.000 0.856 209 R HN 0.565 nan 8.270 nan 0.000 0.437 210 N N -1.655 116.905 118.700 -0.233 0.000 2.439 210 N HA -0.070 4.670 4.740 0.000 0.000 0.176 210 N C 1.469 176.982 175.510 0.004 0.000 1.029 210 N CA 1.346 54.328 53.050 -0.113 0.000 0.886 210 N CB 0.018 38.486 38.487 -0.031 0.000 1.057 210 N HN 0.267 nan 8.380 nan 0.000 0.437 211 T N -3.072 111.474 114.554 -0.014 0.000 3.037 211 T HA 0.142 4.492 4.350 0.000 0.000 0.251 211 T C 0.422 175.274 174.700 0.254 0.000 1.079 211 T CA -0.051 62.120 62.100 0.118 0.000 1.067 211 T CB -0.344 68.548 68.868 0.040 0.000 0.948 211 T HN 0.135 nan 8.240 nan 0.000 0.496 212 F N 0.534 120.470 119.950 -0.023 0.000 2.871 212 F HA -0.179 4.348 4.527 0.000 0.000 0.326 212 F C 0.683 176.403 175.800 -0.134 0.000 0.675 212 F CA 0.123 58.102 58.000 -0.034 0.000 1.188 212 F CB -1.891 37.090 39.000 -0.033 0.000 1.567 212 F HN 0.212 nan 8.300 nan 0.000 0.325 213 R N 0.196 120.684 120.500 -0.021 0.000 2.543 213 R HA 0.391 4.731 4.340 0.000 0.000 0.277 213 R C 0.127 176.364 176.300 -0.106 0.000 1.074 213 R CA -0.195 55.818 56.100 -0.146 0.000 1.076 213 R CB 0.409 30.659 30.300 -0.083 0.000 0.993 213 R HN 0.350 nan 8.270 nan 0.000 0.459 214 H N -0.239 118.743 119.070 -0.146 0.000 2.482 214 H HA 0.361 4.917 4.556 0.000 0.000 0.344 214 H C -0.039 175.187 175.328 -0.171 0.000 1.151 214 H CA -0.568 55.298 56.048 -0.304 0.000 1.300 214 H CB 1.568 30.848 29.762 -0.803 0.000 1.494 214 H HN 0.667 nan 8.280 nan 0.000 0.542 215 S N 0.957 116.713 115.700 0.093 0.000 2.565 215 S HA 0.441 4.911 4.470 0.000 0.000 0.269 215 S C -1.517 173.161 174.600 0.129 0.000 1.153 215 S CA -0.961 57.285 58.200 0.078 0.000 0.835 215 S CB 1.687 64.904 63.200 0.029 0.000 1.122 215 S HN 0.467 nan 8.310 nan 0.000 0.462 216 V N 1.562 121.496 119.914 0.032 0.000 2.588 216 V HA 0.817 4.937 4.120 0.000 0.000 0.304 216 V C -1.325 174.714 176.094 -0.092 0.000 1.042 216 V CA -0.441 61.773 62.300 -0.143 0.000 0.877 216 V CB 1.462 33.155 31.823 -0.216 0.000 0.996 216 V HN 0.987 nan 8.190 nan 0.000 0.425 217 V N 6.883 126.706 119.914 -0.151 0.000 2.604 217 V HA 0.752 4.872 4.120 0.000 0.000 0.305 217 V C -0.245 175.789 176.094 -0.101 0.000 1.043 217 V CA -0.303 61.950 62.300 -0.077 0.000 0.888 217 V CB 1.934 33.722 31.823 -0.058 0.000 0.995 217 V HN 0.984 nan 8.190 nan 0.000 0.429 218 V N 2.472 122.353 119.914 -0.055 0.000 3.040 218 V HA 0.772 4.892 4.120 0.000 0.000 0.312 218 V C -2.967 173.101 176.094 -0.044 0.000 1.115 218 V CA -2.942 59.315 62.300 -0.071 0.000 0.998 218 V CB 2.062 33.830 31.823 -0.093 0.000 1.042 218 V HN 0.663 nan 8.190 nan 0.000 0.433 219 P HA 0.222 nan 4.420 nan 0.000 0.271 219 P C -1.291 175.990 177.300 -0.033 0.000 1.218 219 P CA 0.102 63.182 63.100 -0.032 0.000 0.780 219 P CB 0.106 31.777 31.700 -0.049 0.000 0.901 220 Y N 2.426 122.671 120.300 -0.091 0.000 2.377 220 Y HA 0.178 4.728 4.550 0.000 0.000 0.330 220 Y C 0.117 175.959 175.900 -0.097 0.000 1.108 220 Y CA 0.328 58.370 58.100 -0.096 0.000 1.308 220 Y CB 0.516 38.904 38.460 -0.120 0.000 1.216 220 Y HN 0.374 nan 8.280 nan 0.000 0.518 221 E N 7.960 127.559 120.200 -1.002 0.000 2.222 221 E HA 0.345 4.695 4.350 0.000 0.000 0.267 221 E C -2.638 173.356 176.600 -1.010 0.000 0.884 221 E CA -2.436 53.524 56.400 -0.732 0.000 0.764 221 E CB 1.698 31.146 29.700 -0.420 0.000 1.169 221 E HN 0.494 nan 8.360 nan 0.000 0.413 222 P HA 0.069 nan 4.420 nan 0.000 0.270 222 P C -2.505 174.640 177.300 -0.258 0.000 1.223 222 P CA -1.005 61.947 63.100 -0.247 0.000 0.785 222 P CB -0.180 31.477 31.700 -0.072 0.000 0.923 223 P HA -0.024 nan 4.420 nan 0.000 0.267 223 P C -0.158 177.039 177.300 -0.172 0.000 1.201 223 P CA 0.277 63.253 63.100 -0.207 0.000 0.775 223 P CB 0.228 31.812 31.700 -0.192 0.000 0.854 224 E N 0.915 121.009 120.200 -0.177 0.000 2.314 224 E HA 0.323 4.673 4.350 0.000 0.000 0.262 224 E C -0.683 175.851 176.600 -0.110 0.000 1.093 224 E CA -1.025 55.292 56.400 -0.137 0.000 0.908 224 E CB 0.470 30.086 29.700 -0.140 0.000 1.091 224 E HN 0.010 nan 8.360 nan 0.000 0.425 225 V N 1.435 121.300 119.914 -0.083 0.000 2.788 225 V HA 0.230 4.350 4.120 0.000 0.000 0.307 225 V C 1.347 177.405 176.094 -0.059 0.000 1.069 225 V CA 1.528 63.790 62.300 -0.062 0.000 1.173 225 V CB 0.355 32.150 31.823 -0.048 0.000 0.925 225 V HN 1.042 nan 8.190 nan 0.000 0.492 226 G N 3.168 111.939 108.800 -0.047 0.000 2.137 226 G HA2 -0.190 3.770 3.960 0.000 0.000 0.237 226 G HA3 -0.190 3.770 3.960 0.000 0.000 0.237 226 G C 0.096 174.965 174.900 -0.050 0.000 1.002 226 G CA 0.356 45.434 45.100 -0.037 0.000 0.702 226 G HN 1.287 nan 8.290 nan 0.000 0.515 227 S N -1.316 114.337 115.700 -0.079 0.000 2.537 227 S HA 0.565 5.035 4.470 0.000 0.000 0.271 227 S C -0.708 173.787 174.600 -0.175 0.000 1.148 227 S CA -0.045 58.078 58.200 -0.127 0.000 0.868 227 S CB 1.420 64.518 63.200 -0.170 0.000 1.115 227 S HN 0.004 nan 8.310 nan 0.000 0.461 228 D N 1.509 121.754 120.400 -0.258 0.000 2.388 228 D HA 0.282 4.922 4.640 0.000 0.000 0.221 228 D C 0.360 176.245 176.300 -0.692 0.000 1.133 228 D CA 0.298 54.118 54.000 -0.299 0.000 0.831 228 D CB -0.155 40.611 40.800 -0.057 0.000 0.962 228 D HN 0.644 nan 8.370 nan 0.000 0.502 229 C N -2.420 116.422 119.300 -0.763 0.000 3.291 229 C HA 0.773 5.233 4.460 0.000 0.000 0.316 229 C C -0.121 174.567 174.990 -0.503 0.000 1.391 229 C CA -0.745 57.734 59.018 -0.898 0.000 1.394 229 C CB 1.511 28.233 27.740 -1.697 0.000 1.744 229 C HN -0.006 nan 8.230 nan 0.000 0.461 230 T N 1.974 116.287 114.554 -0.402 0.000 2.794 230 T HA 0.640 4.990 4.350 0.000 0.000 0.280 230 T C -0.158 174.374 174.700 -0.280 0.000 0.987 230 T CA 0.122 62.034 62.100 -0.313 0.000 0.993 230 T CB 1.300 69.981 68.868 -0.312 0.000 0.939 230 T HN 0.867 nan 8.240 nan 0.000 0.449 231 T N 3.945 118.333 114.554 -0.276 0.000 2.824 231 T HA 0.635 4.985 4.350 0.000 0.000 0.280 231 T C -0.168 174.341 174.700 -0.318 0.000 0.995 231 T CA -0.494 61.453 62.100 -0.254 0.000 1.009 231 T CB 0.621 69.349 68.868 -0.233 0.000 0.955 231 T HN 0.404 nan 8.240 nan 0.000 0.452 232 I N 2.177 122.581 120.570 -0.277 0.000 2.509 232 I HA 0.325 4.495 4.170 0.000 0.000 0.293 232 I C -0.199 175.708 176.117 -0.351 0.000 1.020 232 I CA -0.888 60.171 61.300 -0.403 0.000 1.088 232 I CB 1.874 39.601 38.000 -0.454 0.000 1.267 232 I HN 0.641 nan 8.210 nan 0.000 0.430 233 H N 5.452 124.312 119.070 -0.350 0.000 2.640 233 H HA 0.362 4.918 4.556 0.000 0.000 0.297 233 H C -1.260 173.904 175.328 -0.272 0.000 1.073 233 H CA -0.540 55.382 56.048 -0.211 0.000 1.305 233 H CB 0.844 30.543 29.762 -0.105 0.000 1.404 233 H HN 0.369 nan 8.280 nan 0.000 0.459 234 Y N 1.670 122.077 120.300 0.178 0.000 2.496 234 Y HA 0.261 4.811 4.550 0.000 0.000 0.331 234 Y C 0.225 176.159 175.900 0.058 0.000 1.140 234 Y CA -0.804 57.340 58.100 0.073 0.000 1.166 234 Y CB 1.349 39.843 38.460 0.056 0.000 1.249 234 Y HN 0.602 nan 8.280 nan 0.000 0.479 235 N N 0.435 119.218 118.700 0.138 0.000 2.249 235 N HA 0.371 5.111 4.740 0.000 0.000 0.296 235 N C -2.064 173.411 175.510 -0.059 0.000 1.051 235 N CA -0.811 52.299 53.050 0.100 0.000 0.815 235 N CB 1.681 40.209 38.487 0.067 0.000 1.487 235 N HN 0.393 nan 8.380 nan 0.000 0.475 236 Y N 1.552 121.892 120.300 0.067 0.000 2.331 236 Y HA 0.290 4.840 4.550 0.000 0.000 0.338 236 Y C 0.688 176.542 175.900 -0.077 0.000 0.992 236 Y CA -0.775 57.333 58.100 0.013 0.000 1.121 236 Y CB 1.244 39.710 38.460 0.010 0.000 1.184 236 Y HN 0.444 nan 8.280 nan 0.000 0.469 237 M N 2.313 121.918 119.600 0.007 0.000 2.453 237 M HA 0.191 4.671 4.480 0.000 0.000 0.239 237 M C -0.426 175.705 176.300 -0.282 0.000 1.151 237 M CA 0.184 55.417 55.300 -0.111 0.000 0.989 237 M CB -0.461 32.107 32.600 -0.053 0.000 1.548 237 M HN 0.565 nan 8.290 nan 0.000 0.479 238 C N -0.043 119.089 119.300 -0.280 0.000 3.082 238 C HA 0.559 5.019 4.460 0.000 0.000 0.324 238 C C -0.910 173.941 174.990 -0.233 0.000 1.210 238 C CA -0.843 57.949 59.018 -0.378 0.000 1.366 238 C CB 0.986 28.697 27.740 -0.048 0.000 1.756 238 C HN 0.424 nan 8.230 nan 0.000 0.485 239 Y N 2.580 122.847 120.300 -0.055 0.000 2.326 239 Y HA 0.218 4.768 4.550 0.000 0.000 0.333 239 Y C 1.814 177.751 175.900 0.062 0.000 1.240 239 Y CA 0.473 58.593 58.100 0.033 0.000 1.365 239 Y CB 0.942 39.451 38.460 0.082 0.000 1.289 239 Y HN 0.757 nan 8.280 nan 0.000 0.548 240 S N 0.220 116.064 115.700 0.241 0.000 2.399 240 S HA -0.190 4.280 4.470 0.000 0.000 0.231 240 S C 1.971 176.665 174.600 0.156 0.000 1.022 240 S CA 1.518 59.809 58.200 0.152 0.000 0.983 240 S CB -0.401 62.855 63.200 0.094 0.000 0.803 240 S HN 0.797 nan 8.310 nan 0.000 0.480 241 S N 0.120 115.918 115.700 0.164 0.000 2.489 241 S HA 0.051 4.521 4.470 0.000 0.000 0.228 241 S C 1.131 175.814 174.600 0.138 0.000 0.995 241 S CA -0.166 58.102 58.200 0.113 0.000 0.934 241 S CB -0.878 62.351 63.200 0.048 0.000 0.771 241 S HN 0.439 nan 8.310 nan 0.000 0.522 246 M N 0.089 119.834 119.600 0.241 0.000 2.195 246 M HA -0.058 4.422 4.480 0.000 0.000 0.260 246 M C 1.206 177.610 176.300 0.173 0.000 1.066 246 M CA 1.667 57.150 55.300 0.305 0.000 1.089 246 M CB -0.543 32.211 32.600 0.258 0.000 1.377 246 M HN 0.604 nan 8.290 nan 0.000 0.411 247 N N 1.647 120.426 118.700 0.131 0.000 2.666 247 N HA -0.228 4.512 4.740 0.000 0.000 0.274 247 N C -0.421 175.125 175.510 0.060 0.000 1.043 247 N CA 0.934 54.032 53.050 0.081 0.000 0.782 247 N CB -0.461 38.052 38.487 0.043 0.000 0.912 247 N HN 0.455 nan 8.380 nan 0.000 0.556 248 R N -2.233 118.314 120.500 0.079 0.000 4.016 248 R HA -0.212 4.128 4.340 0.000 0.000 0.385 248 R C -0.668 175.666 176.300 0.058 0.000 1.158 248 R CA 1.243 57.379 56.100 0.061 0.000 1.117 248 R CB -2.220 28.102 30.300 0.036 0.000 1.635 248 R HN 0.420 nan 8.270 nan 0.000 0.560 249 S N 1.578 117.328 115.700 0.082 0.000 2.513 249 S HA 0.323 4.793 4.470 0.000 0.000 0.276 249 S C -1.785 172.910 174.600 0.158 0.000 1.254 249 S CA -1.023 57.231 58.200 0.090 0.000 1.053 249 S CB 1.383 64.592 63.200 0.014 0.000 0.958 249 S HN 0.053 nan 8.310 nan 0.000 0.491 250 P HA 0.260 nan 4.420 nan 0.000 0.271 250 P C -0.688 176.664 177.300 0.087 0.000 1.216 250 P CA -0.319 62.819 63.100 0.064 0.000 0.771 250 P CB 0.320 32.035 31.700 0.025 0.000 0.864 251 I N -0.162 120.401 120.570 -0.012 0.000 2.797 251 I HA 0.633 4.803 4.170 0.000 0.000 0.307 251 I C -1.131 174.911 176.117 -0.125 0.000 1.033 251 I CA -1.579 59.668 61.300 -0.089 0.000 1.071 251 I CB 1.795 39.690 38.000 -0.176 0.000 1.255 251 I HN 0.013 nan 8.210 nan 0.000 0.445 252 L N 2.435 123.569 121.223 -0.149 0.000 2.346 252 L HA 0.577 4.917 4.340 0.000 0.000 0.274 252 L C -0.173 176.533 176.870 -0.273 0.000 1.007 252 L CA 0.020 54.747 54.840 -0.188 0.000 0.818 252 L CB 2.150 44.138 42.059 -0.118 0.000 1.284 252 L HN 0.701 nan 8.230 nan 0.000 0.424 253 T N 4.338 118.594 114.554 -0.496 0.000 2.794 253 T HA 0.646 4.996 4.350 0.000 0.000 0.280 253 T C -0.189 174.234 174.700 -0.462 0.000 0.987 253 T CA -0.153 61.619 62.100 -0.546 0.000 0.993 253 T CB 0.577 68.898 68.868 -0.912 0.000 0.939 253 T HN 0.256 nan 8.240 nan 0.000 0.449 254 I N 4.371 124.808 120.570 -0.222 0.000 2.378 254 I HA 0.410 4.580 4.170 0.000 0.000 0.291 254 I C -0.539 175.578 176.117 0.001 0.000 0.992 254 I CA -0.912 60.346 61.300 -0.071 0.000 1.154 254 I CB 1.362 39.342 38.000 -0.033 0.000 1.315 254 I HN 0.324 nan 8.210 nan 0.000 0.448 255 I N 5.519 126.170 120.570 0.135 0.000 2.354 255 I HA 0.338 4.508 4.170 0.000 0.000 0.292 255 I C 0.234 176.488 176.117 0.228 0.000 0.989 255 I CA -0.359 61.071 61.300 0.217 0.000 1.188 255 I CB 1.563 39.802 38.000 0.400 0.000 1.342 255 I HN 0.544 nan 8.210 nan 0.000 0.457 256 T N 4.180 118.789 114.554 0.091 0.000 2.841 256 T HA 0.638 4.988 4.350 0.000 0.000 0.283 256 T C -0.594 173.991 174.700 -0.191 0.000 1.000 256 T CA -0.762 61.325 62.100 -0.022 0.000 0.977 256 T CB 2.227 71.095 68.868 -0.001 0.000 0.979 256 T HN 0.276 nan 8.240 nan 0.000 0.446 257 L N 2.412 123.359 121.223 -0.460 0.000 2.275 257 L HA 0.591 4.931 4.340 0.000 0.000 0.288 257 L C -0.279 176.437 176.870 -0.256 0.000 1.046 257 L CA 0.150 54.680 54.840 -0.517 0.000 0.805 257 L CB 0.585 42.069 42.059 -0.958 0.000 1.193 257 L HN 0.827 nan 8.230 nan 0.000 0.426 258 E N 1.987 122.082 120.200 -0.174 0.000 2.416 258 E HA 0.360 4.710 4.350 0.000 0.000 0.273 258 E C -1.431 175.113 176.600 -0.092 0.000 0.935 258 E CA -0.931 55.411 56.400 -0.096 0.000 0.784 258 E CB 1.617 31.282 29.700 -0.060 0.000 1.301 258 E HN 0.666 nan 8.360 nan 0.000 0.454 259 D N -0.348 120.018 120.400 -0.056 0.000 2.451 259 D HA 0.006 4.646 4.640 0.000 0.000 0.259 259 D C 0.936 177.213 176.300 -0.038 0.000 1.201 259 D CA -0.378 53.592 54.000 -0.049 0.000 1.028 259 D CB 0.494 41.281 40.800 -0.021 0.000 1.095 259 D HN 0.353 nan 8.370 nan 0.000 0.539 260 S N -0.969 114.712 115.700 -0.031 0.000 2.442 260 S HA -0.132 4.338 4.470 0.000 0.000 0.236 260 S C 1.475 176.064 174.600 -0.019 0.000 1.007 260 S CA 0.791 58.977 58.200 -0.024 0.000 0.965 260 S CB -0.559 62.629 63.200 -0.020 0.000 0.773 260 S HN 0.390 nan 8.310 nan 0.000 0.504 261 S N 0.456 116.147 115.700 -0.016 0.000 2.575 261 S HA 0.491 4.961 4.470 0.000 0.000 0.215 261 S C 1.417 176.009 174.600 -0.014 0.000 0.966 261 S CA 0.243 58.435 58.200 -0.013 0.000 0.911 261 S CB 0.196 63.391 63.200 -0.009 0.000 0.780 261 S HN 1.019 nan 8.310 nan 0.000 0.514 262 G N 2.129 110.919 108.800 -0.017 0.000 2.175 262 G HA2 -0.216 3.744 3.960 0.000 0.000 0.244 262 G HA3 -0.216 3.744 3.960 0.000 0.000 0.244 262 G C -0.178 174.714 174.900 -0.014 0.000 0.982 262 G CA -0.555 44.534 45.100 -0.018 0.000 0.641 262 G HN 0.441 nan 8.290 nan 0.000 0.527 263 N N 0.278 118.973 118.700 -0.009 0.000 2.518 263 N HA 0.329 5.069 4.740 0.000 0.000 0.266 263 N C 0.338 175.854 175.510 0.010 0.000 1.196 263 N CA -0.228 52.823 53.050 0.002 0.000 0.947 263 N CB 1.452 39.945 38.487 0.010 0.000 1.098 263 N HN 0.368 nan 8.380 nan 0.000 0.450 264 L N 2.628 123.866 121.223 0.025 0.000 2.410 264 L HA 0.082 4.422 4.340 0.000 0.000 0.273 264 L C 0.701 177.654 176.870 0.138 0.000 1.144 264 L CA 0.514 55.390 54.840 0.060 0.000 0.863 264 L CB 0.228 42.320 42.059 0.054 0.000 1.140 264 L HN 0.552 nan 8.230 nan 0.000 0.463 265 L N 4.446 125.726 121.223 0.095 0.000 2.609 265 L HA 0.514 4.854 4.340 0.000 0.000 0.230 265 L C 0.837 177.731 176.870 0.041 0.000 1.064 265 L CA 0.293 55.196 54.840 0.105 0.000 0.873 265 L CB 0.239 42.299 42.059 0.002 0.000 1.139 265 L HN 0.799 nan 8.230 nan 0.000 0.490 266 G N 0.052 108.845 108.800 -0.011 0.000 2.632 266 G HA2 0.548 4.508 3.960 0.000 0.000 0.292 266 G HA3 0.548 4.508 3.960 0.000 0.000 0.292 266 G C -1.921 173.048 174.900 0.115 0.000 1.465 266 G CA -0.475 44.617 45.100 -0.013 0.000 0.824 266 G HN -0.110 nan 8.290 nan 0.000 0.509 267 R N 0.559 121.301 120.500 0.405 0.000 2.626 267 R HA 0.591 4.931 4.340 0.000 0.000 0.274 267 R C -2.317 174.253 176.300 0.449 0.000 1.031 267 R CA -0.624 55.717 56.100 0.402 0.000 0.898 267 R CB 2.557 33.026 30.300 0.283 0.000 1.222 267 R HN 0.592 nan 8.270 nan 0.000 0.455 268 D N 0.513 121.167 120.400 0.423 0.000 2.599 268 D HA 0.511 5.151 4.640 0.000 0.000 0.252 268 D C -1.691 174.776 176.300 0.278 0.000 1.232 268 D CA 0.021 54.196 54.000 0.292 0.000 0.819 268 D CB 2.443 43.347 40.800 0.175 0.000 1.401 268 D HN 0.589 nan 8.370 nan 0.000 0.429 269 S N -0.273 115.593 115.700 0.276 0.000 2.588 269 S HA 0.868 5.338 4.470 0.000 0.000 0.269 269 S C -1.347 173.473 174.600 0.365 0.000 1.157 269 S CA -0.931 57.399 58.200 0.216 0.000 0.824 269 S CB 1.407 64.654 63.200 0.079 0.000 1.126 269 S HN 0.555 nan 8.310 nan 0.000 0.464 270 F N -1.290 118.749 119.950 0.149 0.000 2.654 270 F HA 0.768 5.295 4.527 0.000 0.000 0.308 270 F C -0.672 175.143 175.800 0.025 0.000 1.108 270 F CA -0.986 57.084 58.000 0.116 0.000 0.957 270 F CB 1.045 40.144 39.000 0.165 0.000 1.309 270 F HN 0.830 nan 8.300 nan 0.000 0.446 271 E N 1.350 121.617 120.200 0.111 0.000 2.349 271 E HA 0.657 5.007 4.350 0.000 0.000 0.265 271 E C -1.539 175.027 176.600 -0.057 0.000 1.064 271 E CA -0.672 55.700 56.400 -0.047 0.000 0.886 271 E CB 1.600 31.257 29.700 -0.072 0.000 1.036 271 E HN 0.621 nan 8.360 nan 0.000 0.413 272 V N 3.541 123.347 119.914 -0.181 0.000 2.841 272 V HA 0.435 4.555 4.120 0.000 0.000 0.310 272 V C -0.645 175.254 176.094 -0.324 0.000 1.090 272 V CA -0.809 61.328 62.300 -0.271 0.000 0.930 272 V CB 1.957 33.555 31.823 -0.375 0.000 1.014 272 V HN 0.681 nan 8.190 nan 0.000 0.425 273 R N 2.824 123.081 120.500 -0.405 0.000 2.476 273 R HA 0.738 5.078 4.340 0.000 0.000 0.305 273 R C -1.867 174.355 176.300 -0.130 0.000 0.965 273 R CA -0.383 55.569 56.100 -0.248 0.000 0.867 273 R CB 1.957 32.096 30.300 -0.268 0.000 1.176 273 R HN 0.545 nan 8.270 nan 0.000 0.447 274 V N 5.315 125.207 119.914 -0.036 0.000 2.383 274 V HA 0.430 4.550 4.120 0.000 0.000 0.275 274 V C 0.103 176.357 176.094 0.266 0.000 1.036 274 V CA -0.427 61.910 62.300 0.061 0.000 0.889 274 V CB 0.639 32.474 31.823 0.019 0.000 0.985 274 V HN 0.993 nan 8.190 nan 0.000 0.459 275 C N 2.503 121.989 119.300 0.310 0.000 3.288 275 C HA 0.851 5.311 4.460 0.000 0.000 0.318 275 C C 1.329 176.485 174.990 0.275 0.000 1.356 275 C CA -0.234 58.955 59.018 0.286 0.000 1.359 275 C CB 1.294 29.137 27.740 0.172 0.000 1.688 275 C HN 0.890 nan 8.230 nan 0.000 0.467 276 A N -0.589 122.287 122.820 0.094 0.000 1.930 276 A HA 0.133 4.453 4.320 0.000 0.000 0.217 276 A C 0.967 178.605 177.584 0.090 0.000 1.175 276 A CA 1.690 53.784 52.037 0.094 0.000 0.627 276 A CB -0.620 18.353 19.000 -0.045 0.000 0.815 276 A HN 1.148 nan 8.150 nan 0.000 0.443 277 C N -0.383 118.956 119.300 0.065 0.000 3.003 277 C HA 0.404 4.864 4.460 0.000 0.000 0.241 277 C C -1.665 173.355 174.990 0.051 0.000 1.224 277 C CA -0.967 58.079 59.018 0.047 0.000 1.560 277 C CB 0.370 28.119 27.740 0.015 0.000 1.768 277 C HN 0.370 nan 8.230 nan 0.000 0.440 278 P HA -0.117 nan 4.420 nan 0.000 0.215 278 P C 1.796 179.064 177.300 -0.054 0.000 1.157 278 P CA 1.985 65.151 63.100 0.110 0.000 0.874 278 P CB 0.174 31.971 31.700 0.161 0.000 0.790 279 G N 0.014 108.787 108.800 -0.044 0.000 2.446 279 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 279 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 279 G C 1.825 176.636 174.900 -0.149 0.000 1.168 279 G CA 0.593 45.633 45.100 -0.099 0.000 0.771 279 G HN 0.183 nan 8.290 nan 0.000 0.551 280 R N 0.555 120.996 120.500 -0.098 0.000 2.092 280 R HA -0.068 4.272 4.340 0.000 0.000 0.231 280 R C 1.890 178.106 176.300 -0.140 0.000 1.119 280 R CA 1.650 57.692 56.100 -0.098 0.000 0.970 280 R CB -0.444 29.825 30.300 -0.052 0.000 0.864 280 R HN 0.203 nan 8.270 nan 0.000 0.440 281 D N 0.109 120.421 120.400 -0.146 0.000 2.144 281 D HA -0.146 4.494 4.640 0.000 0.000 0.200 281 D C 1.934 177.963 176.300 -0.452 0.000 0.978 281 D CA 0.802 54.712 54.000 -0.150 0.000 0.833 281 D CB -0.233 40.594 40.800 0.045 0.000 0.961 281 D HN 0.268 nan 8.370 nan 0.000 0.470 282 R N 0.963 120.907 120.500 -0.927 0.000 2.073 282 R HA -0.096 4.244 4.340 0.000 0.000 0.234 282 R C 2.263 178.242 176.300 -0.536 0.000 1.134 282 R CA 1.116 56.409 56.100 -1.346 0.000 0.952 282 R CB -0.037 29.555 30.300 -1.178 0.000 0.850 282 R HN 0.020 nan 8.270 nan 0.000 0.433 283 R N -0.285 120.005 120.500 -0.349 0.000 2.096 283 R HA -0.128 4.212 4.340 0.000 0.000 0.240 283 R C 1.929 178.142 176.300 -0.146 0.000 1.139 283 R CA 2.322 58.304 56.100 -0.195 0.000 0.952 283 R CB -0.351 29.863 30.300 -0.144 0.000 0.854 283 R HN 0.297 nan 8.270 nan 0.000 0.436 284 T N 0.548 115.018 114.554 -0.140 0.000 2.674 284 T HA -0.133 4.217 4.350 0.000 0.000 0.265 284 T C 1.491 176.154 174.700 -0.061 0.000 1.039 284 T CA 1.648 63.699 62.100 -0.081 0.000 1.150 284 T CB -0.165 68.669 68.868 -0.057 0.000 0.864 284 T HN 0.430 nan 8.240 nan 0.000 0.427 285 E N 0.637 120.798 120.200 -0.064 0.000 2.204 285 E HA -0.105 4.245 4.350 0.000 0.000 0.194 285 E C 2.319 178.907 176.600 -0.019 0.000 0.989 285 E CA 0.784 57.184 56.400 -0.000 0.000 0.824 285 E CB -0.025 29.743 29.700 0.112 0.000 0.756 285 E HN 0.586 nan 8.360 nan 0.000 0.477 286 E N 0.671 120.829 120.200 -0.070 0.000 2.112 286 E HA -0.135 4.215 4.350 0.000 0.000 0.190 286 E C 1.854 178.425 176.600 -0.047 0.000 0.979 286 E CA 0.594 56.957 56.400 -0.061 0.000 0.814 286 E CB 0.101 29.744 29.700 -0.095 0.000 0.762 286 E HN 0.276 nan 8.360 nan 0.000 0.460 287 E N 0.698 120.867 120.200 -0.052 0.000 2.150 287 E HA -0.142 4.208 4.350 0.000 0.000 0.193 287 E C 1.708 178.293 176.600 -0.026 0.000 0.985 287 E CA 0.699 57.075 56.400 -0.039 0.000 0.814 287 E CB -0.022 29.653 29.700 -0.041 0.000 0.752 287 E HN 0.135 nan 8.360 nan 0.000 0.466 288 N N 0.757 119.444 118.700 -0.022 0.000 2.188 288 N HA -0.126 4.614 4.740 0.000 0.000 0.184 288 N C 1.660 177.165 175.510 -0.009 0.000 1.018 288 N CA 0.416 53.459 53.050 -0.012 0.000 0.858 288 N CB -0.146 38.338 38.487 -0.004 0.000 0.989 288 N HN 0.050 nan 8.380 nan 0.000 0.426 289 L N 0.866 122.084 121.223 -0.009 0.000 2.079 289 L HA -0.064 4.276 4.340 0.000 0.000 0.210 289 L C 1.159 178.023 176.870 -0.010 0.000 1.081 289 L CA 1.472 56.308 54.840 -0.007 0.000 0.752 289 L CB -0.262 41.791 42.059 -0.010 0.000 0.896 289 L HN 0.095 nan 8.230 nan 0.000 0.433 290 R N 0.000 120.491 120.500 -0.014 0.000 2.786 290 R HA 0.000 4.340 4.340 0.000 0.000 0.208 290 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 290 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 290 R HN 0.000 nan 8.270 nan 0.000 0.535